From 7761664b013207daf03a0579ba0b7a8dbc07530f Mon Sep 17 00:00:00 2001
From: Jonathan Moussa <jemoussa@vt.edu>
Date: Wed, 22 Jun 2022 18:09:04 -0400
Subject: [PATCH] Remove test dependencies & finish cleaning up redundant
testing code
---
tests/CMakeLists.txt | 31 +-
tests/INDO-dev/CMakeLists.txt | 41 +
tests/INDO-dev/README.md | 1 +
tests/{ => INDO-dev}/ag20.mop | 0
tests/{ => INDO-dev}/ag20.out | 0
tests/{ => INDO-dev}/ag20_cis_active.mop | 0
tests/{ => INDO-dev}/ag20_cis_active.out | 0
tests/{ => INDO-dev}/benzene.mop | 0
tests/{ => INDO-dev}/benzene.out | 0
tests/{ => INDO-dev}/co_cas.mop | 0
tests/{ => INDO-dev}/co_cas.out | 0
tests/{ => INDO-dev}/co_cis.mop | 0
tests/{ => INDO-dev}/co_cis.out | 0
tests/{ => INDO-dev}/co_cis_2.mop | 0
tests/{ => INDO-dev}/co_cis_2.out | 0
tests/{ => INDO-dev}/co_cis_PM7.mop | 0
tests/{ => INDO-dev}/co_cis_PM7.out | 0
tests/{ => INDO-dev}/co_cis_active.mop | 0
tests/{ => INDO-dev}/co_cis_active.out | 0
tests/{ => INDO-dev}/co_cis_solv.mop | 0
tests/{ => INDO-dev}/co_cis_solv.out | 0
tests/{ => INDO-dev}/co_cis_tdip.mop | 0
tests/{ => INDO-dev}/co_cis_tdip.out | 0
tests/{ => INDO-dev}/co_cis_trip.mop | 0
tests/{ => INDO-dev}/co_cis_trip.out | 0
tests/{ => INDO-dev}/co_extern.mop | 0
tests/{ => INDO-dev}/co_extern.out | 0
tests/{ => INDO-dev}/co_fail.mop | 0
tests/{ => INDO-dev}/co_fail.out | 0
tests/{ => INDO-dev}/co_field.mop | 0
tests/{ => INDO-dev}/co_field.out | 0
tests/{ => INDO-dev}/co_mrci.mop | 0
tests/{ => INDO-dev}/co_mrci.out | 0
tests/{ => INDO-dev}/co_mrci_maxci.mop | 0
tests/{ => INDO-dev}/co_mrci_maxci.out | 0
tests/{ => INDO-dev}/co_mrci_solv.mop | 0
tests/{ => INDO-dev}/co_mrci_solv.out | 0
tests/{ => INDO-dev}/co_pm7.mop | 0
tests/{ => INDO-dev}/co_pm7.out | 0
tests/{ => INDO-dev}/co_pm7_solv.mop | 0
tests/{ => INDO-dev}/co_pm7_solv.out | 0
tests/{ => INDO-dev}/co_print.mop | 0
tests/{ => INDO-dev}/co_print.out | 0
tests/{ => INDO-dev}/no_cis_quar.mop | 0
tests/{ => INDO-dev}/no_cis_quar.out | 0
tests/{ => INDO-dev}/no_mrci.mop | 0
tests/{ => INDO-dev}/no_mrci.out | 0
tests/{ => INDO-dev}/noparam.mop | 0
tests/{ => INDO-dev}/noparam.out | 0
tests/{ => INDO-dev}/param.txt | 0
tests/{ => INDO-dev}/poly_c8.mop | 0
tests/{ => INDO-dev}/poly_c8.out | 0
tests/{ => INDO-dev}/poly_c8_mr.mop | 0
tests/{ => INDO-dev}/poly_c8_mr.out | 0
tests/INDO-dev/regenerate_tests.sh | 54 +
tests/Neutral2.mop | 2685 ++++++++++++++++++++++
tests/SALT.mop | 2 +-
tests/SALT.out | 4 +-
tests/keywords/CMakeLists.txt | 238 +-
tests/regenerate_tests.sh | 54 -
60 files changed, 2901 insertions(+), 209 deletions(-)
create mode 100644 tests/INDO-dev/CMakeLists.txt
create mode 100644 tests/INDO-dev/README.md
rename tests/{ => INDO-dev}/ag20.mop (100%)
rename tests/{ => INDO-dev}/ag20.out (100%)
rename tests/{ => INDO-dev}/ag20_cis_active.mop (100%)
rename tests/{ => INDO-dev}/ag20_cis_active.out (100%)
rename tests/{ => INDO-dev}/benzene.mop (100%)
rename tests/{ => INDO-dev}/benzene.out (100%)
rename tests/{ => INDO-dev}/co_cas.mop (100%)
rename tests/{ => INDO-dev}/co_cas.out (100%)
rename tests/{ => INDO-dev}/co_cis.mop (100%)
rename tests/{ => INDO-dev}/co_cis.out (100%)
rename tests/{ => INDO-dev}/co_cis_2.mop (100%)
rename tests/{ => INDO-dev}/co_cis_2.out (100%)
rename tests/{ => INDO-dev}/co_cis_PM7.mop (100%)
rename tests/{ => INDO-dev}/co_cis_PM7.out (100%)
rename tests/{ => INDO-dev}/co_cis_active.mop (100%)
rename tests/{ => INDO-dev}/co_cis_active.out (100%)
rename tests/{ => INDO-dev}/co_cis_solv.mop (100%)
rename tests/{ => INDO-dev}/co_cis_solv.out (100%)
rename tests/{ => INDO-dev}/co_cis_tdip.mop (100%)
rename tests/{ => INDO-dev}/co_cis_tdip.out (100%)
rename tests/{ => INDO-dev}/co_cis_trip.mop (100%)
rename tests/{ => INDO-dev}/co_cis_trip.out (100%)
rename tests/{ => INDO-dev}/co_extern.mop (100%)
rename tests/{ => INDO-dev}/co_extern.out (100%)
rename tests/{ => INDO-dev}/co_fail.mop (100%)
rename tests/{ => INDO-dev}/co_fail.out (100%)
rename tests/{ => INDO-dev}/co_field.mop (100%)
rename tests/{ => INDO-dev}/co_field.out (100%)
rename tests/{ => INDO-dev}/co_mrci.mop (100%)
rename tests/{ => INDO-dev}/co_mrci.out (100%)
rename tests/{ => INDO-dev}/co_mrci_maxci.mop (100%)
rename tests/{ => INDO-dev}/co_mrci_maxci.out (100%)
rename tests/{ => INDO-dev}/co_mrci_solv.mop (100%)
rename tests/{ => INDO-dev}/co_mrci_solv.out (100%)
rename tests/{ => INDO-dev}/co_pm7.mop (100%)
rename tests/{ => INDO-dev}/co_pm7.out (100%)
rename tests/{ => INDO-dev}/co_pm7_solv.mop (100%)
rename tests/{ => INDO-dev}/co_pm7_solv.out (100%)
rename tests/{ => INDO-dev}/co_print.mop (100%)
rename tests/{ => INDO-dev}/co_print.out (100%)
rename tests/{ => INDO-dev}/no_cis_quar.mop (100%)
rename tests/{ => INDO-dev}/no_cis_quar.out (100%)
rename tests/{ => INDO-dev}/no_mrci.mop (100%)
rename tests/{ => INDO-dev}/no_mrci.out (100%)
rename tests/{ => INDO-dev}/noparam.mop (100%)
rename tests/{ => INDO-dev}/noparam.out (100%)
rename tests/{ => INDO-dev}/param.txt (100%)
rename tests/{ => INDO-dev}/poly_c8.mop (100%)
rename tests/{ => INDO-dev}/poly_c8.out (100%)
rename tests/{ => INDO-dev}/poly_c8_mr.mop (100%)
rename tests/{ => INDO-dev}/poly_c8_mr.out (100%)
create mode 100755 tests/INDO-dev/regenerate_tests.sh
create mode 100644 tests/Neutral2.mop
diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt
index 9bfecba9..8884eb1d 100644
--- a/tests/CMakeLists.txt
+++ b/tests/CMakeLists.txt
@@ -25,9 +25,11 @@ macro(add_mopac_test _name _files)
endforeach()
unset(_files)
- add_test(NAME "${_name}" COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/run_test.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} ${_files})
+ add_test(NAME "${_name}" COMMAND ${Python_EXECUTABLE} ${CMAKE_SOURCE_DIR}/tests/run_test.py ${CMAKE_CURRENT_SOURCE_DIR}
+ ${CMAKE_BINARY_DIR}/mopac${CMAKE_EXECUTABLE_SUFFIX} ${_files})
endmacro()
+add_subdirectory(INDO-dev)
add_subdirectory(keywords)
add_mopac_test(port "port.mop;port.parameters;try.txt;aa.txt;mol.in;SETUP")
@@ -53,31 +55,6 @@ add_mopac_test(add-h3 "Au_Add-H.mop")
add_mopac_test(compare_add-h "Compare_ADD-H_1EJG_and_1CBN.mop;PDB1EJG.arc;PDB1CBN.arc")
add_mopac_test(locate_ts "Locate_TS.mop;Cyclobutadiene_1.arc;Cyclobutadiene_2.arc")
add_mopac_test(ionize "IONIZE.mop;Neutral.mop")
-add_mopac_test(salt "SALT.mop;Neutral.mop")
+add_mopac_test(salt "SALT.mop;Neutral2.mop")
add_mopac_test(salt2 "SALT_2.mop")
add_mopac_test(residues "SITE_Individual_residues.mop;IONIZE.arc")
-add_mopac_test(ag20 "ag20.mop")
-add_mopac_test(ag20_cis_active "ag20_cis_active.mop")
-add_mopac_test(benzene "benzene.mop")
-add_mopac_test(co_cas "co_cas.mop")
-add_mopac_test(co_cis "co_cis.mop")
-add_mopac_test(co_cis_2 "co_cis_2.mop")
-add_mopac_test(co_cis_PM7 "co_cis_PM7.mop")
-add_mopac_test(co_cis_active "co_cis_active.mop")
-add_mopac_test(co_cis_solv "co_cis_solv.mop")
-add_mopac_test(co_cis_tdip "co_cis_tdip.mop")
-add_mopac_test(co_cis_trip "co_cis_trip.mop")
-add_mopac_test(co_extern "co_extern.mop;param.txt")
-add_mopac_test(co_fail "co_fail.mop")
-add_mopac_test(co_field "co_field.mop")
-add_mopac_test(co_mrci "co_mrci.mop")
-add_mopac_test(co_mrci_maxci "co_mrci_maxci.mop")
-add_mopac_test(co_mrci_solv "co_mrci_solv.mop")
-add_mopac_test(co_pm7 "co_pm7.mop")
-add_mopac_test(co_pm7_solv "co_pm7_solv.mop")
-add_mopac_test(co_print "co_print.mop")
-add_mopac_test(no_cis_quar "no_cis_quar.mop")
-add_mopac_test(no_mrci "no_mrci.mop")
-add_mopac_test(noparam "noparam.mop")
-add_mopac_test(poly_c8 "poly_c8.mop")
-add_mopac_test(poly_c8_mr "poly_c8_mr.mop")
diff --git a/tests/INDO-dev/CMakeLists.txt b/tests/INDO-dev/CMakeLists.txt
new file mode 100644
index 00000000..c464354f
--- /dev/null
+++ b/tests/INDO-dev/CMakeLists.txt
@@ -0,0 +1,41 @@
+# Molecular Orbital PACkage (MOPAC)
+# Copyright (C) 2021, Virginia Polytechnic Institute and State University
+#
+# MOPAC is free software: you can redistribute it and/or modify it under
+# the terms of the GNU Lesser General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# MOPAC is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public License
+# along with this program. If not, see <https://www.gnu.org/licenses/>.
+
+add_mopac_test(ag20 "ag20.mop")
+add_mopac_test(ag20_cis_active "ag20_cis_active.mop")
+add_mopac_test(benzene "benzene.mop")
+add_mopac_test(co_cas "co_cas.mop")
+add_mopac_test(co_cis "co_cis.mop")
+add_mopac_test(co_cis_2 "co_cis_2.mop")
+add_mopac_test(co_cis_PM7 "co_cis_PM7.mop")
+add_mopac_test(co_cis_active "co_cis_active.mop")
+add_mopac_test(co_cis_solv "co_cis_solv.mop")
+add_mopac_test(co_cis_tdip "co_cis_tdip.mop")
+add_mopac_test(co_cis_trip "co_cis_trip.mop")
+add_mopac_test(co_extern "co_extern.mop;param.txt")
+add_mopac_test(co_fail "co_fail.mop")
+add_mopac_test(co_field "co_field.mop")
+add_mopac_test(co_mrci "co_mrci.mop")
+add_mopac_test(co_mrci_maxci "co_mrci_maxci.mop")
+add_mopac_test(co_mrci_solv "co_mrci_solv.mop")
+add_mopac_test(co_pm7 "co_pm7.mop")
+add_mopac_test(co_pm7_solv "co_pm7_solv.mop")
+add_mopac_test(co_print "co_print.mop")
+add_mopac_test(no_cis_quar "no_cis_quar.mop")
+add_mopac_test(no_mrci "no_mrci.mop")
+add_mopac_test(noparam "noparam.mop")
+add_mopac_test(poly_c8 "poly_c8.mop")
+add_mopac_test(poly_c8_mr "poly_c8_mr.mop")
diff --git a/tests/INDO-dev/README.md b/tests/INDO-dev/README.md
new file mode 100644
index 00000000..c84bcbc2
--- /dev/null
+++ b/tests/INDO-dev/README.md
@@ -0,0 +1 @@
+Validation tests used during the development of MOPAC's INDO capabilities
diff --git a/tests/ag20.mop b/tests/INDO-dev/ag20.mop
similarity index 100%
rename from tests/ag20.mop
rename to tests/INDO-dev/ag20.mop
diff --git a/tests/ag20.out b/tests/INDO-dev/ag20.out
similarity index 100%
rename from tests/ag20.out
rename to tests/INDO-dev/ag20.out
diff --git a/tests/ag20_cis_active.mop b/tests/INDO-dev/ag20_cis_active.mop
similarity index 100%
rename from tests/ag20_cis_active.mop
rename to tests/INDO-dev/ag20_cis_active.mop
diff --git a/tests/ag20_cis_active.out b/tests/INDO-dev/ag20_cis_active.out
similarity index 100%
rename from tests/ag20_cis_active.out
rename to tests/INDO-dev/ag20_cis_active.out
diff --git a/tests/benzene.mop b/tests/INDO-dev/benzene.mop
similarity index 100%
rename from tests/benzene.mop
rename to tests/INDO-dev/benzene.mop
diff --git a/tests/benzene.out b/tests/INDO-dev/benzene.out
similarity index 100%
rename from tests/benzene.out
rename to tests/INDO-dev/benzene.out
diff --git a/tests/co_cas.mop b/tests/INDO-dev/co_cas.mop
similarity index 100%
rename from tests/co_cas.mop
rename to tests/INDO-dev/co_cas.mop
diff --git a/tests/co_cas.out b/tests/INDO-dev/co_cas.out
similarity index 100%
rename from tests/co_cas.out
rename to tests/INDO-dev/co_cas.out
diff --git a/tests/co_cis.mop b/tests/INDO-dev/co_cis.mop
similarity index 100%
rename from tests/co_cis.mop
rename to tests/INDO-dev/co_cis.mop
diff --git a/tests/co_cis.out b/tests/INDO-dev/co_cis.out
similarity index 100%
rename from tests/co_cis.out
rename to tests/INDO-dev/co_cis.out
diff --git a/tests/co_cis_2.mop b/tests/INDO-dev/co_cis_2.mop
similarity index 100%
rename from tests/co_cis_2.mop
rename to tests/INDO-dev/co_cis_2.mop
diff --git a/tests/co_cis_2.out b/tests/INDO-dev/co_cis_2.out
similarity index 100%
rename from tests/co_cis_2.out
rename to tests/INDO-dev/co_cis_2.out
diff --git a/tests/co_cis_PM7.mop b/tests/INDO-dev/co_cis_PM7.mop
similarity index 100%
rename from tests/co_cis_PM7.mop
rename to tests/INDO-dev/co_cis_PM7.mop
diff --git a/tests/co_cis_PM7.out b/tests/INDO-dev/co_cis_PM7.out
similarity index 100%
rename from tests/co_cis_PM7.out
rename to tests/INDO-dev/co_cis_PM7.out
diff --git a/tests/co_cis_active.mop b/tests/INDO-dev/co_cis_active.mop
similarity index 100%
rename from tests/co_cis_active.mop
rename to tests/INDO-dev/co_cis_active.mop
diff --git a/tests/co_cis_active.out b/tests/INDO-dev/co_cis_active.out
similarity index 100%
rename from tests/co_cis_active.out
rename to tests/INDO-dev/co_cis_active.out
diff --git a/tests/co_cis_solv.mop b/tests/INDO-dev/co_cis_solv.mop
similarity index 100%
rename from tests/co_cis_solv.mop
rename to tests/INDO-dev/co_cis_solv.mop
diff --git a/tests/co_cis_solv.out b/tests/INDO-dev/co_cis_solv.out
similarity index 100%
rename from tests/co_cis_solv.out
rename to tests/INDO-dev/co_cis_solv.out
diff --git a/tests/co_cis_tdip.mop b/tests/INDO-dev/co_cis_tdip.mop
similarity index 100%
rename from tests/co_cis_tdip.mop
rename to tests/INDO-dev/co_cis_tdip.mop
diff --git a/tests/co_cis_tdip.out b/tests/INDO-dev/co_cis_tdip.out
similarity index 100%
rename from tests/co_cis_tdip.out
rename to tests/INDO-dev/co_cis_tdip.out
diff --git a/tests/co_cis_trip.mop b/tests/INDO-dev/co_cis_trip.mop
similarity index 100%
rename from tests/co_cis_trip.mop
rename to tests/INDO-dev/co_cis_trip.mop
diff --git a/tests/co_cis_trip.out b/tests/INDO-dev/co_cis_trip.out
similarity index 100%
rename from tests/co_cis_trip.out
rename to tests/INDO-dev/co_cis_trip.out
diff --git a/tests/co_extern.mop b/tests/INDO-dev/co_extern.mop
similarity index 100%
rename from tests/co_extern.mop
rename to tests/INDO-dev/co_extern.mop
diff --git a/tests/co_extern.out b/tests/INDO-dev/co_extern.out
similarity index 100%
rename from tests/co_extern.out
rename to tests/INDO-dev/co_extern.out
diff --git a/tests/co_fail.mop b/tests/INDO-dev/co_fail.mop
similarity index 100%
rename from tests/co_fail.mop
rename to tests/INDO-dev/co_fail.mop
diff --git a/tests/co_fail.out b/tests/INDO-dev/co_fail.out
similarity index 100%
rename from tests/co_fail.out
rename to tests/INDO-dev/co_fail.out
diff --git a/tests/co_field.mop b/tests/INDO-dev/co_field.mop
similarity index 100%
rename from tests/co_field.mop
rename to tests/INDO-dev/co_field.mop
diff --git a/tests/co_field.out b/tests/INDO-dev/co_field.out
similarity index 100%
rename from tests/co_field.out
rename to tests/INDO-dev/co_field.out
diff --git a/tests/co_mrci.mop b/tests/INDO-dev/co_mrci.mop
similarity index 100%
rename from tests/co_mrci.mop
rename to tests/INDO-dev/co_mrci.mop
diff --git a/tests/co_mrci.out b/tests/INDO-dev/co_mrci.out
similarity index 100%
rename from tests/co_mrci.out
rename to tests/INDO-dev/co_mrci.out
diff --git a/tests/co_mrci_maxci.mop b/tests/INDO-dev/co_mrci_maxci.mop
similarity index 100%
rename from tests/co_mrci_maxci.mop
rename to tests/INDO-dev/co_mrci_maxci.mop
diff --git a/tests/co_mrci_maxci.out b/tests/INDO-dev/co_mrci_maxci.out
similarity index 100%
rename from tests/co_mrci_maxci.out
rename to tests/INDO-dev/co_mrci_maxci.out
diff --git a/tests/co_mrci_solv.mop b/tests/INDO-dev/co_mrci_solv.mop
similarity index 100%
rename from tests/co_mrci_solv.mop
rename to tests/INDO-dev/co_mrci_solv.mop
diff --git a/tests/co_mrci_solv.out b/tests/INDO-dev/co_mrci_solv.out
similarity index 100%
rename from tests/co_mrci_solv.out
rename to tests/INDO-dev/co_mrci_solv.out
diff --git a/tests/co_pm7.mop b/tests/INDO-dev/co_pm7.mop
similarity index 100%
rename from tests/co_pm7.mop
rename to tests/INDO-dev/co_pm7.mop
diff --git a/tests/co_pm7.out b/tests/INDO-dev/co_pm7.out
similarity index 100%
rename from tests/co_pm7.out
rename to tests/INDO-dev/co_pm7.out
diff --git a/tests/co_pm7_solv.mop b/tests/INDO-dev/co_pm7_solv.mop
similarity index 100%
rename from tests/co_pm7_solv.mop
rename to tests/INDO-dev/co_pm7_solv.mop
diff --git a/tests/co_pm7_solv.out b/tests/INDO-dev/co_pm7_solv.out
similarity index 100%
rename from tests/co_pm7_solv.out
rename to tests/INDO-dev/co_pm7_solv.out
diff --git a/tests/co_print.mop b/tests/INDO-dev/co_print.mop
similarity index 100%
rename from tests/co_print.mop
rename to tests/INDO-dev/co_print.mop
diff --git a/tests/co_print.out b/tests/INDO-dev/co_print.out
similarity index 100%
rename from tests/co_print.out
rename to tests/INDO-dev/co_print.out
diff --git a/tests/no_cis_quar.mop b/tests/INDO-dev/no_cis_quar.mop
similarity index 100%
rename from tests/no_cis_quar.mop
rename to tests/INDO-dev/no_cis_quar.mop
diff --git a/tests/no_cis_quar.out b/tests/INDO-dev/no_cis_quar.out
similarity index 100%
rename from tests/no_cis_quar.out
rename to tests/INDO-dev/no_cis_quar.out
diff --git a/tests/no_mrci.mop b/tests/INDO-dev/no_mrci.mop
similarity index 100%
rename from tests/no_mrci.mop
rename to tests/INDO-dev/no_mrci.mop
diff --git a/tests/no_mrci.out b/tests/INDO-dev/no_mrci.out
similarity index 100%
rename from tests/no_mrci.out
rename to tests/INDO-dev/no_mrci.out
diff --git a/tests/noparam.mop b/tests/INDO-dev/noparam.mop
similarity index 100%
rename from tests/noparam.mop
rename to tests/INDO-dev/noparam.mop
diff --git a/tests/noparam.out b/tests/INDO-dev/noparam.out
similarity index 100%
rename from tests/noparam.out
rename to tests/INDO-dev/noparam.out
diff --git a/tests/param.txt b/tests/INDO-dev/param.txt
similarity index 100%
rename from tests/param.txt
rename to tests/INDO-dev/param.txt
diff --git a/tests/poly_c8.mop b/tests/INDO-dev/poly_c8.mop
similarity index 100%
rename from tests/poly_c8.mop
rename to tests/INDO-dev/poly_c8.mop
diff --git a/tests/poly_c8.out b/tests/INDO-dev/poly_c8.out
similarity index 100%
rename from tests/poly_c8.out
rename to tests/INDO-dev/poly_c8.out
diff --git a/tests/poly_c8_mr.mop b/tests/INDO-dev/poly_c8_mr.mop
similarity index 100%
rename from tests/poly_c8_mr.mop
rename to tests/INDO-dev/poly_c8_mr.mop
diff --git a/tests/poly_c8_mr.out b/tests/INDO-dev/poly_c8_mr.out
similarity index 100%
rename from tests/poly_c8_mr.out
rename to tests/INDO-dev/poly_c8_mr.out
diff --git a/tests/INDO-dev/regenerate_tests.sh b/tests/INDO-dev/regenerate_tests.sh
new file mode 100755
index 00000000..ed6c598b
--- /dev/null
+++ b/tests/INDO-dev/regenerate_tests.sh
@@ -0,0 +1,54 @@
+mopac ag20.mop
+rm ag20.arc
+
+mopac ag20_cis_active.mop
+
+mopac benzene.mop
+
+mopac co_cas.mop
+
+mopac co_cis.mop
+
+mopac co_cis_2.mop
+
+mopac co_cis_PM7.mop
+rm co_cis_PM7.arc
+
+mopac co_cis_active.mop
+
+mopac co_cis_solv.mop
+
+mopac co_cis_tdip.mop
+rm co_cis_tdip.tdip
+
+mopac co_cis_trip.mop
+
+mopac co_extern.mop
+
+mopac co_fail.mop
+
+mopac co_field.mop
+
+mopac co_mrci.mop
+
+mopac co_mrci_maxci.mop
+
+mopac co_mrci_solv.mop
+
+mopac co_pm7.mop
+rm co_pm7.arc
+
+mopac co_pm7_solv.mop
+rm co_pm7_solv.arc
+
+mopac co_print.mop
+
+mopac no_cis_quar.mop
+
+mopac no_mrci.mop
+
+mopac noparam.mop
+
+mopac poly_c8.mop
+
+mopac poly_c8_mr.mop
diff --git a/tests/Neutral2.mop b/tests/Neutral2.mop
new file mode 100644
index 00000000..0f0fa1c4
--- /dev/null
+++ b/tests/Neutral2.mop
@@ -0,0 +1,2685 @@
+ START_RES=(2B-18 1157B 2001B) OUTPUT chains=(B) HTML charges
+ MTH1 B with Hydrogen Atoms added
+
+ N(ATOM 1 N GLY B 2) 29.78100000 +1 -5.71100000 +1 -21.49200000 +1
+ C(ATOM 2 CA GLY B 2) 30.83100000 +1 -5.13900000 +1 -22.45100000 +1
+ C(ATOM 3 C GLY B 2) 31.93700000 +1 -4.26700000 +1 -21.81900000 +1
+ O(ATOM 4 O GLY B 2) 31.89500000 +1 -3.96500000 +1 -20.61700000 +1
+ H(ATOM 5 1H GLY B 2) 28.86878379 +1 -5.37316715 +1 -21.76371777 +1
+ H(ATOM 6 2H GLY B 2) 29.80398591 +1 -6.71946088 +1 -21.54277698 +1
+ H(ATOM 7 1HA GLY B 2) 30.28270842 +1 -4.54302460 +1 -23.18058185 +1
+ H(ATOM 8 2HA GLY B 2) 31.29198597 +1 -5.99595546 +1 -22.94214080 +1
+ N(ATOM 9 N ALA B 3) 32.89900000 +1 -3.81400000 +1 -22.63500000 +1
+ C(ATOM 10 CA ALA B 3) 34.10200000 +1 -3.06900000 +1 -22.16000000 +1
+ C(ATOM 11 C ALA B 3) 33.82700000 +1 -1.80500000 +1 -21.33000000 +1
+ O(ATOM 12 O ALA B 3) 33.15200000 +1 -0.88800000 +1 -21.78600000 +1
+ C(ATOM 13 CB ALA B 3) 34.92700000 +1 -2.64900000 +1 -23.34900000 +1
+ H(ATOM 14 H ALA B 3) 32.83217749 +1 -3.97106592 +1 -23.63047227 +1
+ H(ATOM 15 HA ALA B 3) 34.60483425 +1 -3.79206486 +1 -21.51778903 +1
+ H(ATOM 16 1HB ALA B 3) 35.14474407 +1 -3.52058741 +1 -23.96627054 +1
+ H(ATOM 17 2HB ALA B 3) 34.37193202 +1 -1.91742685 +1 -23.93619695 +1
+ H(ATOM 18 3HB ALA B 3) 35.86107906 +1 -2.20518312 +1 -23.00458326 +1
+ N(ATOM 19 N SER B 4) 34.42300000 +1 -1.67300000 +1 -20.16200000 +1
+ C(ATOM 20 CA SER B 4) 33.99900000 +1 -0.56900000 +1 -19.27200000 +1
+ C(ATOM 21 C SER B 4) 35.17200000 +1 0.00400000 +1 -18.50100000 +1
+ O(ATOM 22 O SER B 4) 36.25600000 +1 -0.60500000 +1 -18.45000000 +1
+ C(ATOM 23 CB SER B 4) 32.91900000 +1 -1.03500000 +1 -18.31400000 +1
+ O(ATOM 24 OG SER B 4) 33.46700000 +1 -1.98500000 +1 -17.42500000 +1
+ H(ATOM 25 H SER B 4) 35.15196785 +1 -2.31754460 +1 -19.89131915 +1
+ H(ATOM 26 HA SER B 4) 33.59701341 +1 0.20620431 +1 -19.92435348 +1
+ H(ATOM 27 1HB SER B 4) 32.54596956 +1 -0.17674884 +1 -17.75511429 +1
+ H(ATOM 28 2HB SER B 4) 32.10849713 +1 -1.48707154 +1 -18.88567860 +1
+ H(ATOM 29 HG SER B 4) 32.89744974 +1 -2.39655368 +1 -16.72762201 +1
+ N(ATOM 30 N ARG B 5) 34.98400000 +1 1.21300000 +1 -17.96900000 +1
+ C(ATOM 31 CA ARG B 5) 36.07900000 +1 1.89100000 +1 -17.26900000 +1
+ C(ATOM 32 C ARG B 5) 35.49500000 +1 2.41600000 +1 -15.94000000 +1
+ O(ATOM 33 O ARG B 5) 34.36900000 +1 2.89600000 +1 -15.92200000 +1
+ C(ATOM 34 CB ARG B 5) 36.60300000 +1 2.99600000 +1 -18.17100000 +1
+ C(ATOM 35 CG ARG B 5) 37.28700000 +1 4.16000000 +1 -17.54100000 +1
+ C(ATOM 36 CD ARG B 5) 38.73900000 +1 4.03200000 +1 -17.47700000 +1
+ N(ATOM 37 NE ARG B 5) 39.44500000 +1 5.21300000 +1 -17.97000000 +1
+ C(ATOM 38 CZ ARG B 5) 40.62000000 +1 5.67200000 +1 -17.49900000 +1
+ N(ATOM 39 NH1 ARG B 5) 41.20800000 +1 5.13800000 +1 -16.42500000 +1
+ N(ATOM 40 NH2 ARG B 5) 41.21300000 +1 6.70700000 +1 -18.08400000 +1
+ H(ATOM 41 H ARG B 5) 34.08421000 +1 1.66498511 +1 -18.04766016 +1
+ H(ATOM 42 HA ARG B 5) 36.90645866 +1 1.20897347 +1 -17.07341886 +1
+ H(ATOM 43 1HB ARG B 5) 35.73175233 +1 3.35150881 +1 -18.72112815 +1
+ H(ATOM 44 2HB ARG B 5) 37.29665453 +1 2.50269215 +1 -18.85187499 +1
+ H(ATOM 45 1HG ARG B 5) 36.89466691 +1 4.26050720 +1 -16.52903506 +1
+ H(ATOM 46 2HG ARG B 5) 37.03413214 +1 5.04351040 +1 -18.12714607 +1
+ H(ATOM 47 1HD ARG B 5) 39.03603553 +1 3.87490028 +1 -16.44008652 +1
+ H(ATOM 48 2HD ARG B 5) 39.04740710 +1 3.18147161 +1 -18.08493628 +1
+ H(ATOM 49 HE ARG B 5) 38.86854092 +1 5.66185412 +1 -18.77890352 +1
+ H(ATOM 50 1HH1 ARG B 5) 42.08537323 +1 5.52576907 +1 -16.07822722 +1
+ H(ATOM 51 2HH1 ARG B 5) 40.77961433 +1 4.34247692 +1 -15.95168325 +1
+ H(ATOM 52 HH2 ARG B 5) 42.09024321 +1 7.06989001 +1 -17.71096489 +1
+ N(ATOM 53 N LEU B 6) 36.27500000 +1 2.28500000 +1 -14.85900000 +1
+ C(ATOM 54 CA LEU B 6) 35.82600000 +1 2.67700000 +1 -13.55200000 +1
+ C(ATOM 55 C LEU B 6) 35.92300000 +1 4.16700000 +1 -13.26400000 +1
+ O(ATOM 56 O LEU B 6) 36.95500000 +1 4.80000000 +1 -13.53000000 +1
+ C(ATOM 57 CB LEU B 6) 36.69100000 +1 1.97900000 +1 -12.50500000 +1
+ C(ATOM 58 CG LEU B 6) 36.49900000 +1 0.48700000 +1 -12.40200000 +1
+ C(ATOM 59 CD1 LEU B 6) 37.66100000 +1 -0.09800000 +1 -11.59900000 +1
+ C(ATOM 60 CD2 LEU B 6) 35.02900000 +1 0.21800000 +1 -11.74300000 +1
+ H(ATOM 61 H LEU B 6) 37.20512481 +1 1.90219113 +1 -14.95078897 +1
+ H(ATOM 62 HA LEU B 6) 34.77751518 +1 2.37976830 +1 -13.57280622 +1
+ H(ATOM 63 1HB LEU B 6) 36.45112713 +1 2.43481792 +1 -11.54437987 +1
+ H(ATOM 64 2HB LEU B 6) 37.72887329 +1 2.18606542 +1 -12.76585043 +1
+ H(ATOM 65 HG LEU B 6) 36.58296963 +1 0.02516704 +1 -13.38574764 +1
+ H(ATOM 66 1HD1 LEU B 6) 38.60058873 +1 0.12478304 +1 -12.10460927 +1
+ H(ATOM 67 2HD1 LEU B 6) 37.67165382 +1 0.34226927 +1 -10.60192956 +1
+ H(ATOM 68 3HD1 LEU B 6) 37.53922871 +1 -1.17813982 +1 -11.51794618 +1
+ H(ATOM 69 1HD2 LEU B 6) 34.26069674 +1 0.66500470 +1 -12.37386996 +1
+ H(ATOM 70 2HD2 LEU B 6) 34.85641739 +1 -0.85546902 +1 -11.66567279 +1
+ H(ATOM 71 3HD2 LEU B 6) 34.98884250 +1 0.66494007 +1 -10.74965618 +1
+ N(ATOM 72 N TYR B 7) 34.84800000 +1 4.68400000 +1 -12.64100000 +1
+ C(ATOM 73 CA TYR B 7) 34.78000000 +1 6.02500000 +1 -12.16500000 +1
+ C(ATOM 74 C TYR B 7) 34.14000000 +1 6.02800000 +1 -10.77200000 +1
+ O(ATOM 75 O TYR B 7) 33.49900000 +1 5.04000000 +1 -10.38000000 +1
+ C(ATOM 76 CB TYR B 7) 33.83900000 +1 6.85200000 +1 -13.01100000 +1
+ C(ATOM 77 CG TYR B 7) 34.39600000 +1 7.09000000 +1 -14.38600000 +1
+ C(ATOM 78 CD1 TYR B 7) 34.21400000 +1 6.16300000 +1 -15.38800000 +1
+ C(ATOM 79 CD2 TYR B 7) 35.07200000 +1 8.25000000 +1 -14.68000000 +1
+ C(ATOM 80 CE1 TYR B 7) 34.74600000 +1 6.40200000 +1 -16.69600000 +1
+ C(ATOM 81 CE2 TYR B 7) 35.54900000 +1 8.49600000 +1 -15.93100000 +1
+ C(ATOM 82 CZ TYR B 7) 35.39500000 +1 7.57000000 +1 -16.92000000 +1
+ O(ATOM 83 OH TYR B 7) 35.91600000 +1 7.84900000 +1 -18.15000000 +1
+ H(ATOM 84 H TYR B 7) 34.02927931 +1 4.11252954 +1 -12.48862564 +1
+ H(ATOM 85 HA TYR B 7) 35.81167248 +1 6.37343664 +1 -12.21341292 +1
+ H(ATOM 86 1HB TYR B 7) 33.68232727 +1 7.81266302 +1 -12.52040830 +1
+ H(ATOM 87 2HB TYR B 7) 32.89134624 +1 6.32068551 +1 -13.09907527 +1
+ H(ATOM 88 HD1 TYR B 7) 33.66359660 +1 5.24394024 +1 -15.18679051 +1
+ H(ATOM 89 HD2 TYR B 7) 35.22300580 +1 8.98095856 +1 -13.88564691 +1
+ H(ATOM 90 HE1 TYR B 7) 34.64025149 +1 5.67427506 +1 -17.50057048 +1
+ H(ATOM 91 HE2 TYR B 7) 36.05657742 +1 9.43643852 +1 -16.14557062 +1
+ H(ATOM 92 HH TYR B 7) 35.82001429 +1 7.19605848 +1 -18.88793910 +1
+ N(ATOM 93 N THR B 8) 34.36300000 +1 7.12700000 +1 -10.08000000 +1
+ C(ATOM 94 CA THR B 8) 33.78400000 +1 7.31500000 +1 -8.75600000 +1
+ C(ATOM 95 C THR B 8) 32.94800000 +1 8.55700000 +1 -8.74400000 +1
+ O(ATOM 96 O THR B 8) 33.08800000 +1 9.45000000 +1 -9.58700000 +1
+ C(ATOM 97 CB THR B 8) 34.91200000 +1 7.39800000 +1 -7.69200000 +1
+ O(ATOM 98 OG1 THR B 8) 35.73900000 +1 8.52300000 +1 -7.93800000 +1
+ C(ATOM 99 CG2 THR B 8) 35.73400000 +1 6.15000000 +1 -7.72400000 +1
+ H(ATOM 100 H THR B 8) 34.94412629 +1 7.85747577 +1 -10.46574263 +1
+ H(ATOM 101 HA THR B 8) 33.13086382 +1 6.46239858 +1 -8.57003241 +1
+ H(ATOM 102 HB THR B 8) 34.52149611 +1 7.55240269 +1 -6.68613394 +1
+ H(ATOM 103 HG1 THR B 8) 35.34713405 +1 9.43205074 +1 -7.95095487 +1
+ H(ATOM 104 1HG2 THR B 8) 36.52320664 +1 6.21544550 +1 -6.97502085 +1
+ H(ATOM 105 2HG2 THR B 8) 35.09875575 +1 5.29090012 +1 -7.50833328 +1
+ H(ATOM 106 3HG2 THR B 8) 36.17946438 +1 6.03357578 +1 -8.71198122 +1
+ N(ATOM 107 N LEU B 9) 32.00400000 +1 8.62100000 +1 -7.80600000 +1
+ C(ATOM 108 CA LEU B 9) 31.16900000 +1 9.76900000 +1 -7.63600000 +1
+ C(ATOM 109 C LEU B 9) 30.87400000 +1 9.82900000 +1 -6.14800000 +1
+ O(ATOM 110 O LEU B 9) 30.49200000 +1 8.78900000 +1 -5.58600000 +1
+ C(ATOM 111 CB LEU B 9) 29.87800000 +1 9.61100000 +1 -8.46100000 +1
+ C(ATOM 112 CG LEU B 9) 28.87500000 +1 10.73000000 +1 -8.32300000 +1
+ C(ATOM 113 CD1 LEU B 9) 29.44900000 +1 12.04800000 +1 -8.71500000 +1
+ C(ATOM 114 CD2 LEU B 9) 27.60000000 +1 10.42200000 +1 -9.13500000 +1
+ H(ATOM 115 H LEU B 9) 31.85776537 +1 7.83993169 +1 -7.18258383 +1
+ H(ATOM 116 HA LEU B 9) 31.70190571 +1 10.65315514 +1 -7.98583024 +1
+ H(ATOM 117 1HB LEU B 9) 29.41520911 +1 8.67796815 +1 -8.13947839 +1
+ H(ATOM 118 2HB LEU B 9) 30.18282727 +1 9.53437706 +1 -9.50469979 +1
+ H(ATOM 119 HG LEU B 9) 28.63644178 +1 10.81610214 +1 -7.26291680 +1
+ H(ATOM 120 1HD1 LEU B 9) 30.34698957 +1 12.24213048 +1 -8.12846093 +1
+ H(ATOM 121 2HD1 LEU B 9) 29.70348400 +1 12.03273779 +1 -9.77476646 +1
+ H(ATOM 122 3HD1 LEU B 9) 28.71641697 +1 12.83327064 +1 -8.52852713 +1
+ H(ATOM 123 1HD2 LEU B 9) 27.20008613 +1 9.45482298 +1 -8.83047167 +1
+ H(ATOM 124 2HD2 LEU B 9) 26.85598705 +1 11.19704364 +1 -8.95101064 +1
+ H(ATOM 125 3HD2 LEU B 9) 27.84305408 +1 10.39651079 +1 -10.19724998 +1
+ N(ATOM 126 N VAL B 10) 31.11700000 +1 10.98600000 +1 -5.51000000 +1
+ C(ATOM 127 CA VAL B 10) 30.99900000 +1 11.10200000 +1 -4.05300000 +1
+ C(ATOM 128 C VAL B 10) 29.97100000 +1 12.15800000 +1 -3.71300000 +1
+ O(ATOM 129 O VAL B 10) 30.05200000 +1 13.29100000 +1 -4.18100000 +1
+ C(ATOM 130 CB VAL B 10) 32.35700000 +1 11.42900000 +1 -3.36000000 +1
+ C(ATOM 131 CG1 VAL B 10) 32.17300000 +1 11.62800000 +1 -1.87500000 +1
+ C(ATOM 132 CG2 VAL B 10) 33.38600000 +1 10.31100000 +1 -3.61800000 +1
+ H(ATOM 133 H VAL B 10) 31.38878568 +1 11.80483751 +1 -6.03510730 +1
+ H(ATOM 134 HA VAL B 10) 30.65247055 +1 10.12197140 +1 -3.72503463 +1
+ H(ATOM 135 HB VAL B 10) 32.74278672 +1 12.36601803 +1 -3.76157916 +1
+ H(ATOM 136 1HG1 VAL B 10) 31.44418827 +1 12.41985417 +1 -1.70208257 +1
+ H(ATOM 137 2HG1 VAL B 10) 31.81609424 +1 10.70126048 +1 -1.42569817 +1
+ H(ATOM 138 3HG1 VAL B 10) 33.12585498 +1 11.90657905 +1 -1.42493212 +1
+ H(ATOM 139 1HG2 VAL B 10) 33.51241014 +1 10.17431886 +1 -4.69198266 +1
+ H(ATOM 140 2HG2 VAL B 10) 34.34154844 +1 10.58665469 +1 -3.17185915 +1
+ H(ATOM 141 3HG2 VAL B 10) 33.03178770 +1 9.38133612 +1 -3.17262519 +1
+ N(ATOM 142 N LEU B 11) 28.96300000 +1 11.75900000 +1 -2.94600000 +1
+ C(ATOM 143 CA LEU B 11) 27.95300000 +1 12.68600000 +1 -2.50900000 +1
+ C(ATOM 144 C LEU B 11) 28.03500000 +1 12.81700000 +1 -0.97400000 +1
+ O(ATOM 145 O LEU B 11) 27.89700000 +1 11.82500000 +1 -0.24400000 +1
+ C(ATOM 146 CB LEU B 11) 26.56900000 +1 12.22900000 +1 -2.92200000 +1
+ C(ATOM 147 CG LEU B 11) 26.07000000 +1 12.41000000 +1 -4.37300000 +1
+ C(ATOM 148 CD1 LEU B 11) 26.30800000 +1 13.81800000 +1 -4.91500000 +1
+ C(ATOM 149 CD2 LEU B 11) 26.73700000 +1 11.35400000 +1 -5.25800000 +1
+ H(ATOM 150 H LEU B 11) 28.89725496 +1 10.79229827 +1 -2.66092920 +1
+ H(ATOM 151 HA LEU B 11) 28.17136407 +1 13.62302118 +1 -3.02125818 +1
+ H(ATOM 152 1HB LEU B 11) 26.48405843 +1 11.15578064 +1 -2.75145637 +1
+ H(ATOM 153 2HB LEU B 11) 25.82721144 +1 12.76001722 +1 -2.32545122 +1
+ H(ATOM 154 HG LEU B 11) 24.98815142 +1 12.27823639 +1 -4.39149314 +1
+ H(ATOM 155 1HD1 LEU B 11) 25.82171850 +1 14.54480909 +1 -4.26432431 +1
+ H(ATOM 156 2HD1 LEU B 11) 27.37888433 +1 14.01863551 +1 -4.94743674 +1
+ H(ATOM 157 3HD1 LEU B 11) 25.89324422 +1 13.89536484 +1 -5.92003349 +1
+ H(ATOM 158 1HD2 LEU B 11) 26.54909068 +1 10.36278821 +1 -4.84533879 +1
+ H(ATOM 159 2HD2 LEU B 11) 26.32560694 +1 11.41200236 +1 -6.26571597 +1
+ H(ATOM 160 3HD2 LEU B 11) 27.81124705 +1 11.53527303 +1 -5.29311921 +1
+ N(ATOM 161 N VAL B 12) 28.31100000 +1 14.03200000 +1 -0.52700000 +1
+ C(ATOM 162 CA VAL B 12) 28.37300000 +1 14.36400000 +1 0.85700000 +1
+ C(ATOM 163 C VAL B 12) 26.92500000 +1 14.71000000 +1 1.22100000 +1
+ O(ATOM 164 O VAL B 12) 26.43400000 +1 15.74000000 +1 0.80600000 +1
+ C(ATOM 165 CB VAL B 12) 29.24900000 +1 15.59800000 +1 1.05300000 +1
+ C(ATOM 166 CG1 VAL B 12) 29.04800000 +1 16.17300000 +1 2.44100000 +1
+ C(ATOM 167 CG2 VAL B 12) 30.69900000 +1 15.26700000 +1 0.76700000 +1
+ H(ATOM 168 H VAL B 12) 28.49110801 +1 14.78140860 +1 -1.17972341 +1
+ H(ATOM 169 HA VAL B 12) 28.79844407 +1 13.52653281 +1 1.40994308 +1
+ H(ATOM 170 HB VAL B 12) 28.95710464 +1 16.37273567 +1 0.34399948 +1
+ H(ATOM 171 1HG1 VAL B 12) 27.99131156 +1 16.39241390 +1 2.59386294 +1
+ H(ATOM 172 2HG1 VAL B 12) 29.38029275 +1 15.44961228 +1 3.18557487 +1
+ H(ATOM 173 3HG1 VAL B 12) 29.62785565 +1 17.09045902 +1 2.54167952 +1
+ H(ATOM 174 1HG2 VAL B 12) 30.78671120 +1 14.85867547 +1 -0.23981569 +1
+ H(ATOM 175 2HG2 VAL B 12) 31.30069854 +1 16.17247753 +1 0.84554501 +1
+ H(ATOM 176 3HG2 VAL B 12) 31.05313564 +1 14.53163078 +1 1.48944035 +1
+ N(ATOM 177 N LEU B 13) 26.24300000 +1 13.85800000 +1 1.96800000 +1
+ C(ATOM 178 CA LEU B 13) 24.79100000 +1 14.08200000 +1 2.23400000 +1
+ C(ATOM 179 C LEU B 13) 24.49200000 +1 14.39200000 +1 3.68600000 +1
+ O(ATOM 180 O LEU B 13) 24.74700000 +1 13.54100000 +1 4.49000000 +1
+ C(ATOM 181 CB LEU B 13) 23.96100000 +1 12.85600000 +1 1.70400000 +1
+ C(ATOM 182 CG LEU B 13) 22.42800000 +1 12.81600000 +1 1.85800000 +1
+ C(ATOM 183 CD1 LEU B 13) 21.78500000 +1 13.91000000 +1 1.01200000 +1
+ C(ATOM 184 CD2 LEU B 13) 21.91000000 +1 11.40200000 +1 1.46600000 +1
+ H(ATOM 185 H LEU B 13) 26.70418175 +1 13.05046081 +1 2.36207087 +1
+ H(ATOM 186 HA LEU B 13) 24.53104512 +1 14.99948782 +1 1.70604209 +1
+ H(ATOM 187 HT LEU B 13) 24.06321942 +1 15.35582134 +1 3.96040051 +1
+ H(ATOM 188 1HB LEU B 13) 24.39258524 +1 12.00261533 +1 2.22703804 +1
+ H(ATOM 189 2HB LEU B 13) 24.21257700 +1 12.80861688 +1 0.64448886 +1
+ H(ATOM 190 HG LEU B 13) 22.15175055 +1 13.02392970 +1 2.89170764 +1
+ H(ATOM 191 1HD1 LEU B 13) 22.17381478 +1 14.88135841 +1 1.31759109 +1
+ H(ATOM 192 2HD1 LEU B 13) 22.01728908 +1 13.74005375 +1 -0.03931349 +1
+ H(ATOM 193 3HD1 LEU B 13) 20.70434639 +1 13.89046564 +1 1.15308930 +1
+ H(ATOM 194 1HD2 LEU B 13) 22.39275014 +1 10.65171124 +1 2.09219413 +1
+ H(ATOM 195 2HD2 LEU B 13) 20.83072971 +1 11.35711218 +1 1.61181059 +1
+ H(ATOM 196 3HD2 LEU B 13) 22.14367240 +1 11.20670029 +1 0.41940780 +1
+ N(ATOM 197 N VAL B 18) 23.08100000 +1 18.59600000 +1 1.48000000 +1
+ C(ATOM 198 CA VAL B 18) 23.94000000 +1 17.91100000 +1 0.32500000 +1
+ C(ATOM 199 C VAL B 18) 25.01500000 +1 18.78700000 +1 -0.41500000 +1
+ O(ATOM 200 O VAL B 18) 24.69700000 +1 19.87600000 +1 -0.90000000 +1
+ C(ATOM 201 CB VAL B 18) 23.13900000 +1 17.12100000 +1 -0.78100000 +1
+ C(ATOM 202 CG1 VAL B 18) 22.58300000 +1 18.01900000 +1 -1.98800000 +1
+ C(ATOM 203 CG2 VAL B 18) 23.99700000 +1 16.00400000 +1 -1.36100000 +1
+ H(ATOM 204 1H VAL B 18) 23.36169497 +1 18.21136185 +1 2.37070973 +1
+ H(ATOM 205 2H VAL B 18) 23.24768727 +1 19.59206622 +1 1.46706028 +1
+ H(ATOM 206 HA VAL B 18) 24.68898152 +1 17.61306646 +1 1.05873175 +1
+ H(ATOM 207 HB VAL B 18) 22.29022601 +1 16.68160748 +1 -0.25696094 +1
+ H(ATOM 208 1HG1 VAL B 18) 21.96624925 +1 18.82378131 +1 -1.58794306 +1
+ H(ATOM 209 2HG1 VAL B 18) 23.42092842 +1 18.44381422 +1 -2.54072854 +1
+ H(ATOM 210 3HG1 VAL B 18) 21.98396054 +1 17.39969203 +1 -2.65561469 +1
+ H(ATOM 211 1HG2 VAL B 18) 24.38255241 +1 15.38430571 +1 -0.55141472 +1
+ H(ATOM 212 2HG2 VAL B 18) 23.39272413 +1 15.39213404 +1 -2.03075422 +1
+ H(ATOM 213 3HG2 VAL B 18) 24.82969201 +1 16.43625622 +1 -1.91586807 +1
+ N(ATOM 214 N LEU B 19) 26.27100000 +1 18.31400000 +1 -0.54800000 +1
+ C(ATOM 215 CA LEU B 19) 27.32400000 +1 19.16800000 +1 -1.23900000 +1
+ C(ATOM 216 C LEU B 19) 27.46400000 +1 18.79000000 +1 -2.70700000 +1
+ O(ATOM 217 O LEU B 19) 27.59500000 +1 17.59600000 +1 -3.00400000 +1
+ C(ATOM 218 CB LEU B 19) 28.68800000 +1 19.09100000 +1 -0.58000000 +1
+ C(ATOM 219 CG LEU B 19) 29.74900000 +1 20.16700000 +1 -1.03100000 +1
+ C(ATOM 220 CD1 LEU B 19) 29.43500000 +1 21.54700000 +1 -0.59300000 +1
+ C(ATOM 221 CD2 LEU B 19) 31.11800000 +1 19.78800000 +1 -0.63500000 +1
+ H(ATOM 222 H LEU B 19) 26.50670276 +1 17.39936189 +1 -0.19025522 +1
+ H(ATOM 223 HA LEU B 19) 26.97021964 +1 20.19482592 +1 -1.14643662 +1
+ H(ATOM 224 1HB LEU B 19) 28.56957005 +1 19.21507467 +1 0.49641991 +1
+ H(ATOM 225 2HB LEU B 19) 29.13188590 +1 18.11908671 +1 -0.79552228 +1
+ H(ATOM 226 HG LEU B 19) 29.75408079 +1 20.23050990 +1 -2.11913633 +1
+ H(ATOM 227 1HD1 LEU B 19) 28.41993903 +1 21.80258611 +1 -0.89701805 +1
+ H(ATOM 228 2HD1 LEU B 19) 29.51633029 +1 21.61117177 +1 0.49206560 +1
+ H(ATOM 229 3HD1 LEU B 19) 30.13770794 +1 22.24256497 +1 -1.05179291 +1
+ H(ATOM 230 1HD2 LEU B 19) 31.32410781 +1 18.77079944 +1 -0.96805042 +1
+ H(ATOM 231 2HD2 LEU B 19) 31.83158593 +1 20.47222717 +1 -1.09405153 +1
+ H(ATOM 232 3HD2 LEU B 19) 31.21020829 +1 19.84083397 +1 0.44980699 +1
+ N(ATOM 233 N LEU B 20) 27.47400000 +1 19.78200000 +1 -3.60700000 +1
+ C(ATOM 234 CA LEU B 20) 27.74300000 +1 19.53400000 +1 -5.03900000 +1
+ C(ATOM 235 C LEU B 20) 28.85000000 +1 20.46700000 +1 -5.54100000 +1
+ O(ATOM 236 O LEU B 20) 29.20900000 +1 21.42800000 +1 -4.87700000 +1
+ C(ATOM 237 CB LEU B 20) 26.47700000 +1 19.69100000 +1 -5.90600000 +1
+ C(ATOM 238 CG LEU B 20) 25.22600000 +1 18.80000000 +1 -5.70000000 +1
+ C(ATOM 239 CD1 LEU B 20) 24.03900000 +1 19.38100000 +1 -6.46900000 +1
+ C(ATOM 240 CD2 LEU B 20) 25.41500000 +1 17.29100000 +1 -6.07200000 +1
+ H(ATOM 241 H LEU B 20) 27.29436400 +1 20.73167515 +1 -3.31383108 +1
+ H(ATOM 242 HA LEU B 20) 28.07475947 +1 18.49686408 +1 -5.08783375 +1
+ H(ATOM 243 1HB LEU B 20) 26.08638883 +1 20.70126810 +1 -5.78401111 +1
+ H(ATOM 244 2HB LEU B 20) 26.73794438 +1 19.51690630 +1 -6.94988669 +1
+ H(ATOM 245 HG LEU B 20) 25.02486266 +1 18.82941534 +1 -4.62912255 +1
+ H(ATOM 246 1HD1 LEU B 20) 23.91386710 +1 20.43109171 +1 -6.20489933 +1
+ H(ATOM 247 2HD1 LEU B 20) 24.22275768 +1 19.29510468 +1 -7.53995990 +1
+ H(ATOM 248 3HD1 LEU B 20) 23.13419066 +1 18.83098494 +1 -6.21034290 +1
+ H(ATOM 249 1HD2 LEU B 20) 26.26241928 +1 16.88414720 +1 -5.52022888 +1
+ H(ATOM 250 2HD2 LEU B 20) 24.51279841 +1 16.73707836 +1 -5.81257155 +1
+ H(ATOM 251 3HD2 LEU B 20) 25.60136543 +1 17.20119811 +1 -7.14218856 +1
+ N(ATOM 252 N GLY B 21) 29.40900000 +1 20.16500000 +1 -6.70800000 +1
+ C(ATOM 253 CA GLY B 21) 30.39900000 +1 21.02900000 +1 -7.34800000 +1
+ C(ATOM 254 C GLY B 21) 30.02300000 +1 21.35100000 +1 -8.77000000 +1
+ O(ATOM 255 O GLY B 21) 29.58000000 +1 20.45500000 +1 -9.49600000 +1
+ H(ATOM 256 H GLY B 21) 29.15321652 +1 19.31216971 +1 -7.18481789 +1
+ H(ATOM 257 1HA GLY B 21) 31.36137921 +1 20.51724124 +1 -7.34259414 +1
+ H(ATOM 258 2HA GLY B 21) 30.46829292 +1 21.95698793 +1 -6.78042896 +1
+ N(ATOM 259 N MET B 22) 30.19400000 +1 22.61500000 +1 -9.17800000 +1
+ C(ATOM 260 CA MET B 22) 29.96700000 +1 22.98600000 +1 -10.57000000 +1
+ C(ATOM 261 C MET B 22) 31.20800000 +1 22.64400000 +1 -11.34200000 +1
+ O(ATOM 262 O MET B 22) 32.28900000 +1 23.12800000 +1 -10.99400000 +1
+ C(ATOM 263 CB MET B 22) 29.69600000 +1 24.46600000 +1 -10.71700000 +1
+ C(ATOM 264 CG MET B 22) 29.75000000 +1 24.98400000 +1 -12.14700000 +1
+ S(ATOM 265 SD MET B 22) 28.61500000 +1 24.22200000 +1 -13.33500000 +1
+ C(ATOM 266 CE MET B 22) 26.94800000 +1 24.85100000 +1 -12.89100000 +1
+ H(ATOM 267 H MET B 22) 30.48327917 +1 23.32361607 +1 -8.51900013 +1
+ H(ATOM 268 HA MET B 22) 29.09617837 +1 22.42800485 +1 -10.91410913 +1
+ H(ATOM 269 1HB MET B 22) 28.69837772 +1 24.68369569 +1 -10.33560995 +1
+ H(ATOM 270 2HB MET B 22) 30.44107463 +1 25.02148738 +1 -10.14744091 +1
+ H(ATOM 271 1HG MET B 22) 29.51506255 +1 26.04837936 +1 -12.14798536 +1
+ H(ATOM 272 2HG MET B 22) 30.75219089 +1 24.82419664 +1 -12.54471384 +1
+ H(ATOM 273 1HE MET B 22) 26.20767672 +1 24.42969069 +1 -13.57108816 +1
+ H(ATOM 274 2HE MET B 22) 26.70985444 +1 24.55861862 +1 -11.86830756 +1
+ H(ATOM 275 3HE MET B 22) 26.93691407 +1 25.93807398 +1 -12.97003960 +1
+ N(ATOM 276 N LYS B 23) 31.05100000 +1 21.88000000 +1 -12.41400000 +1
+ C(ATOM 277 CA LYS B 23) 32.18900000 +1 21.38200000 +1 -13.19800000 +1
+ C(ATOM 278 C LYS B 23) 32.66500000 +1 22.41700000 +1 -14.22600000 +1
+ O(ATOM 279 O LYS B 23) 31.91200000 +1 22.87700000 +1 -15.08600000 +1
+ C(ATOM 280 CB LYS B 23) 31.82800000 +1 20.05700000 +1 -13.88300000 +1
+ C(ATOM 281 CG LYS B 23) 32.97000000 +1 19.31200000 +1 -14.59900000 +1
+ C(ATOM 282 CD LYS B 23) 33.91700000 +1 18.53400000 +1 -13.64000000 +1
+ C(ATOM 283 CE LYS B 23) 35.06800000 +1 17.79000000 +1 -14.38100000 +1
+ N(ATOM 284 NZ LYS B 23) 34.56300000 +1 16.54400000 +1 -14.93100000 +1
+ H(ATOM 285 H LYS B 23) 30.12335485 +1 21.62064592 +1 -12.71782549 +1
+ H(ATOM 286 HA LYS B 23) 32.98693859 +1 21.21976029 +1 -12.47338128 +1
+ H(ATOM 287 1HB LYS B 23) 31.44070800 +1 19.36492362 +1 -13.13524657 +1
+ H(ATOM 288 2HB LYS B 23) 31.06980101 +1 20.24549385 +1 -14.64306865 +1
+ H(ATOM 289 1HG LYS B 23) 32.54167179 +1 18.58857922 +1 -15.29275596 +1
+ H(ATOM 290 2HG LYS B 23) 33.57824777 +1 20.03418150 +1 -15.14359942 +1
+ H(ATOM 291 1HD LYS B 23) 34.37038979 +1 19.23718987 +1 -12.94138587 +1
+ H(ATOM 292 2HD LYS B 23) 33.33648028 +1 17.79008171 +1 -13.09439718 +1
+ H(ATOM 293 1HE LYS B 23) 35.43952030 +1 18.42368248 +1 -15.18630688 +1
+ H(ATOM 294 2HE LYS B 23) 35.86952622 +1 17.58116663 +1 -13.67244912 +1
+ H(ATOM 295 1HZ LYS B 23) 34.68213577 +1 16.55505619 +1 -15.93388804 +1
+ H(ATOM 296 2HZ LYS B 23) 35.08058161 +1 15.77437636 +1 -14.53113911 +1
+ N(ATOM 297 N LYS B 24) 33.94800000 +1 22.74300000 +1 -14.15900000 +1
+ C(ATOM 298 CA LYS B 24) 34.48700000 +1 23.87100000 +1 -14.92900000 +1
+ C(ATOM 299 C LYS B 24) 35.07300000 +1 23.54300000 +1 -16.31000000 +1
+ O(ATOM 300 O LYS B 24) 35.20800000 +1 24.45000000 +1 -17.19100000 +1
+ C(ATOM 301 CB LYS B 24) 35.55700000 +1 24.53400000 +1 -14.09500000 +1
+ C(ATOM 302 CG LYS B 24) 35.05200000 +1 25.13800000 +1 -12.79500000 +1
+ C(ATOM 303 CD LYS B 24) 36.29500000 +1 25.44400000 +1 -12.02200000 +1
+ C(ATOM 304 CE LYS B 24) 36.17400000 +1 26.50200000 +1 -10.98900000 +1
+ N(ATOM 305 NZ LYS B 24) 37.58400000 +1 26.86800000 +1 -10.61400000 +1
+ H(ATOM 306 H LYS B 24) 34.57392204 +1 22.21193810 +1 -13.57053177 +1
+ H(ATOM 307 HA LYS B 24) 33.60975394 +1 24.49378973 +1 -15.10413507 +1
+ H(ATOM 308 1HB LYS B 24) 36.31403106 +1 23.79397211 +1 -13.83545675 +1
+ H(ATOM 309 2HB LYS B 24) 36.00835560 +1 25.34057057 +1 -14.67277334 +1
+ H(ATOM 310 1HG LYS B 24) 34.44299563 +1 24.43668095 +1 -12.22459201 +1
+ H(ATOM 311 2HG LYS B 24) 34.49900220 +1 26.06297654 +1 -12.95843757 +1
+ H(ATOM 312 1HD LYS B 24) 37.04544153 +1 25.74564968 +1 -12.75271540 +1
+ H(ATOM 313 2HD LYS B 24) 36.59636436 +1 24.51267627 +1 -11.54250482 +1
+ H(ATOM 314 1HE LYS B 24) 35.63924341 +1 27.35209654 +1 -11.41264048 +1
+ H(ATOM 315 2HE LYS B 24) 35.62372899 +1 26.10417532 +1 -10.13633515 +1
+ H(ATOM 316 1HZ LYS B 24) 37.73313116 +1 27.84721979 +1 -10.81145506 +1
+ H(ATOM 317 2HZ LYS B 24) 37.71875542 +1 26.69088912 +1 -9.62882351 +1
+ N(ATOM 318 N ARG B 25) 35.48200000 +1 22.28600000 +1 -16.46900000 +1
+ C(ATOM 319 CA ARG B 25) 36.01000000 +1 21.78500000 +1 -17.72100000 +1
+ C(ATOM 320 C ARG B 25) 35.86500000 +1 20.28800000 +1 -17.80200000 +1
+ O(ATOM 321 O ARG B 25) 35.56900000 +1 19.60600000 +1 -16.80900000 +1
+ C(ATOM 322 CB ARG B 25) 37.49100000 +1 22.17800000 +1 -17.89600000 +1
+ C(ATOM 323 CG ARG B 25) 37.69200000 +1 23.26700000 +1 -18.96200000 +1
+ C(ATOM 324 CD ARG B 25) 38.81400000 +1 24.28100000 +1 -18.58300000 +1
+ N(ATOM 325 NE ARG B 25) 38.92100000 +1 25.47100000 +1 -19.45200000 +1
+ C(ATOM 326 CZ ARG B 25) 38.01500000 +1 26.45700000 +1 -19.56800000 +1
+ N(ATOM 327 NH1 ARG B 25) 36.84500000 +1 26.42100000 +1 -18.92600000 +1
+ N(ATOM 328 NH2 ARG B 25) 38.27100000 +1 27.48800000 +1 -20.37400000 +1
+ H(ATOM 329 H ARG B 25) 35.43093577 +1 21.63683742 +1 -15.69693757 +1
+ H(ATOM 330 HA ARG B 25) 35.38855438 +1 22.24877687 +1 -18.48703940 +1
+ H(ATOM 331 1HB ARG B 25) 38.04579403 +1 21.28698518 +1 -18.18993225 +1
+ H(ATOM 332 2HB ARG B 25) 37.85948444 +1 22.54630515 +1 -16.93857087 +1
+ H(ATOM 333 1HG ARG B 25) 37.96768773 +1 22.79425497 +1 -19.90466029 +1
+ H(ATOM 334 2HG ARG B 25) 36.76145482 +1 23.82167222 +1 -19.08251716 +1
+ H(ATOM 335 1HD ARG B 25) 38.63344644 +1 24.64889960 +1 -17.57297510 +1
+ H(ATOM 336 2HD ARG B 25) 39.77879729 +1 23.77575287 +1 -18.62762650 +1
+ H(ATOM 337 HE ARG B 25) 39.86781456 +1 25.41498074 +1 -19.98912572 +1
+ H(ATOM 338 1HH1 ARG B 25) 36.16803665 +1 27.17263512 +1 -19.05701630 +1
+ H(ATOM 339 2HH1 ARG B 25) 36.62806462 +1 25.64186030 +1 -18.30448542 +1
+ H(ATOM 340 HH2 ARG B 25) 37.57932906 +1 28.22861993 +1 -20.49007512 +1
+ N(ATOM 341 N GLY B 26) 36.04000000 +1 19.78000000 +1 -19.01700000 +1
+ C(ATOM 342 CA GLY B 26) 36.04100000 +1 18.35100000 +1 -19.28100000 +1
+ C(ATOM 343 C GLY B 26) 34.64700000 +1 17.76800000 +1 -19.30600000 +1
+ O(ATOM 344 O GLY B 26) 33.68700000 +1 18.41000000 +1 -19.72700000 +1
+ H(ATOM 345 H GLY B 26) 36.18016791 +1 20.39474287 +1 -19.80601467 +1
+ H(ATOM 346 1HA GLY B 26) 36.61702080 +1 17.85992046 +1 -18.49669080 +1
+ H(ATOM 347 2HA GLY B 26) 36.51308076 +1 18.18359562 +1 -20.24909892 +1
+ N(ATOM 348 N PHE B 27) 34.52800000 +1 16.52900000 +1 -18.84200000 +1
+ C(ATOM 349 CA PHE B 27) 33.29600000 +1 15.81300000 +1 -18.95700000 +1
+ C(ATOM 350 C PHE B 27) 32.24700000 +1 16.43400000 +1 -18.01400000 +1
+ O(ATOM 351 O PHE B 27) 32.51400000 +1 16.58800000 +1 -16.83300000 +1
+ C(ATOM 352 CB PHE B 27) 33.53900000 +1 14.34400000 +1 -18.63200000 +1
+ C(ATOM 353 CG PHE B 27) 32.29900000 +1 13.48600000 +1 -18.65000000 +1
+ C(ATOM 354 CD1 PHE B 27) 31.86300000 +1 12.90600000 +1 -19.83100000 +1
+ C(ATOM 355 CD2 PHE B 27) 31.58400000 +1 13.25800000 +1 -17.47200000 +1
+ C(ATOM 356 CE1 PHE B 27) 30.71000000 +1 12.10900000 +1 -19.85500000 +1
+ C(ATOM 357 CE2 PHE B 27) 30.44500000 +1 12.46500000 +1 -17.46500000 +1
+ C(ATOM 358 CZ PHE B 27) 30.01200000 +1 11.87700000 +1 -18.67800000 +1
+ H(ATOM 359 H PHE B 27) 35.31568063 +1 16.07771666 +1 -18.39927822 +1
+ H(ATOM 360 HA PHE B 27) 32.97645546 +1 15.91201380 +1 -19.99439460 +1
+ H(ATOM 361 1HB PHE B 27) 33.98394356 +1 14.30381283 +1 -17.63776149 +1
+ H(ATOM 362 2HB PHE B 27) 34.24454193 +1 13.96354421 +1 -19.37062303 +1
+ H(ATOM 363 HD1 PHE B 27) 32.41831088 +1 13.06744287 +1 -20.75494049 +1
+ H(ATOM 364 HD2 PHE B 27) 31.93517333 +1 13.71560883 +1 -16.54713707 +1
+ H(ATOM 365 HE1 PHE B 27) 30.36086642 +1 11.67247466 +1 -20.79076245 +1
+ H(ATOM 366 HE2 PHE B 27) 29.89919980 +1 12.30330652 +1 -16.53545314 +1
+ H(ATOM 367 HZ PHE B 27) 29.12731377 +1 11.24030982 +1 -18.68547648 +1
+ N(ATOM 368 N GLY B 28) 31.08200000 +1 16.79900000 +1 -18.53900000 +1
+ C(ATOM 369 CA GLY B 28) 30.03000000 +1 17.40100000 +1 -17.71600000 +1
+ C(ATOM 370 C GLY B 28) 30.26200000 +1 18.81500000 +1 -17.24300000 +1
+ O(ATOM 371 O GLY B 28) 29.54700000 +1 19.31800000 +1 -16.35100000 +1
+ H(ATOM 372 H GLY B 28) 30.90750549 +1 16.66321581 +1 -19.52450206 +1
+ H(ATOM 373 1HA GLY B 28) 29.91846426 +1 16.75043571 +1 -16.84857514 +1
+ H(ATOM 374 2HA GLY B 28) 29.12338153 +1 17.37325124 +1 -18.32046089 +1
+ N(ATOM 375 N ALA B 29) 31.22200000 +1 19.49300000 +1 -17.85900000 +1
+ C(ATOM 376 CA ALA B 29) 31.45800000 +1 20.89800000 +1 -17.54900000 +1
+ C(ATOM 377 C ALA B 29) 30.15700000 +1 21.64700000 +1 -17.80900000 +1
+ O(ATOM 378 O ALA B 29) 29.47400000 +1 21.37400000 +1 -18.79700000 +1
+ C(ATOM 379 CB ALA B 29) 32.60900000 +1 21.46500000 +1 -18.38700000 +1
+ H(ATOM 380 H ALA B 29) 31.79864082 +1 19.03614257 +1 -18.55100192 +1
+ H(ATOM 381 HA ALA B 29) 31.74565355 +1 20.96432426 +1 -16.49973524 +1
+ H(ATOM 382 1HB ALA B 29) 33.52122629 +1 20.90690736 +1 -18.17610713 +1
+ H(ATOM 383 2HB ALA B 29) 32.36549922 +1 21.37652006 +1 -19.44576280 +1
+ H(ATOM 384 3HB ALA B 29) 32.75893417 +1 22.51485672 +1 -18.13516552 +1
+ N(ATOM 385 N GLY B 30) 29.77200000 +1 22.50600000 +1 -16.86200000 +1
+ C(ATOM 386 CA GLY B 30) 28.57300000 +1 23.32400000 +1 -16.97300000 +1
+ C(ATOM 387 C GLY B 30) 27.48000000 +1 22.75700000 +1 -16.06700000 +1
+ O(ATOM 388 O GLY B 30) 26.46900000 +1 23.44100000 +1 -15.81200000 +1
+ H(ATOM 389 H GLY B 30) 30.32170734 +1 22.61037544 +1 -16.02115066 +1
+ H(ATOM 390 1HA GLY B 30) 28.21861644 +1 23.31689088 +1 -18.00375786 +1
+ H(ATOM 391 2HA GLY B 30) 28.79604110 +1 24.34510919 +1 -16.66366411 +1
+ N(ATOM 392 N ARG B 31) 27.71400000 +1 21.54500000 +1 -15.55000000 +1
+ C(ATOM 393 CA ARG B 31) 26.80700000 +1 20.86900000 +1 -14.63100000 +1
+ C(ATOM 394 C ARG B 31) 27.32700000 +1 20.65500000 +1 -13.21500000 +1
+ O(ATOM 395 O ARG B 31) 28.49200000 +1 20.41300000 +1 -12.95400000 +1
+ C(ATOM 396 CB ARG B 31) 26.35600000 +1 19.53400000 +1 -15.21200000 +1
+ C(ATOM 397 CG ARG B 31) 25.36100000 +1 19.70100000 +1 -16.32300000 +1
+ C(ATOM 398 CD ARG B 31) 25.23100000 +1 18.50300000 +1 -17.24700000 +1
+ N(ATOM 399 NE ARG B 31) 23.97500000 +1 18.59800000 +1 -18.00700000 +1
+ C(ATOM 400 CZ ARG B 31) 23.64000000 +1 17.76400000 +1 -18.98900000 +1
+ N(ATOM 401 NH1 ARG B 31) 24.44800000 +1 16.77000000 +1 -19.30600000 +1
+ N(ATOM 402 NH2 ARG B 31) 22.49200000 +1 17.88400000 +1 -19.62200000 +1
+ H(ATOM 403 H ARG B 31) 28.55857068 +1 21.04700572 +1 -15.79249136 +1
+ H(ATOM 404 HA ARG B 31) 25.99624454 +1 21.59419418 +1 -14.56122187 +1
+ H(ATOM 405 1HB ARG B 31) 25.90026153 +1 18.95023897 +1 -14.41223409 +1
+ H(ATOM 406 2HB ARG B 31) 27.23397537 +1 19.01525639 +1 -15.59692118 +1
+ H(ATOM 407 1HG ARG B 31) 24.37565124 +1 19.88047940 +1 -15.89291284 +1
+ H(ATOM 408 2HG ARG B 31) 25.65726946 +1 20.54916546 +1 -16.94020318 +1
+ H(ATOM 409 1HD ARG B 31) 26.07560795 +1 18.49290502 +1 -17.93593795 +1
+ H(ATOM 410 2HD ARG B 31) 25.22851113 +1 17.59193737 +1 -16.64861995 +1
+ H(ATOM 411 HE ARG B 31) 23.37233142 +1 19.43486806 +1 -17.65409430 +1
+ H(ATOM 412 1HH1 ARG B 31) 24.17990184 +1 16.10692304 +1 -20.03322234 +1
+ H(ATOM 413 2HH1 ARG B 31) 25.34064301 +1 16.66476311 +1 -18.82380331 +1
+ H(ATOM 414 HH2 ARG B 31) 22.23691207 +1 17.21352191 +1 -20.34711329 +1
+ N(ATOM 415 N TRP B 32) 26.38800000 +1 20.75400000 +1 -12.29000000 +1
+ C(ATOM 416 CA TRP B 32) 26.56000000 +1 20.43700000 +1 -10.90100000 +1
+ C(ATOM 417 C TRP B 32) 26.57300000 +1 18.92500000 +1 -10.81700000 +1
+ O(ATOM 418 O TRP B 32) 25.79100000 +1 18.24700000 +1 -11.50500000 +1
+ C(ATOM 419 CB TRP B 32) 25.38200000 +1 20.98400000 +1 -10.06500000 +1
+ C(ATOM 420 CG TRP B 32) 25.28500000 +1 22.48500000 +1 -10.01400000 +1
+ C(ATOM 421 CD1 TRP B 32) 24.39400000 +1 23.31100000 +1 -10.69300000 +1
+ N(ATOM 422 NE1 TRP B 32) 24.63200000 +1 24.60500000 +1 -10.38300000 +1
+ C(ATOM 423 CD2 TRP B 32) 26.09400000 +1 23.35000000 +1 -9.23000000 +1
+ C(ATOM 424 CE2 TRP B 32) 25.65600000 +1 24.66300000 +1 -9.47900000 +1
+ C(ATOM 425 CE3 TRP B 32) 27.17900000 +1 23.14100000 +1 -8.36100000 +1
+ C(ATOM 426 CZ2 TRP B 32) 26.26300000 +1 25.78300000 +1 -8.88700000 +1
+ C(ATOM 427 CZ3 TRP B 32) 27.76700000 +1 24.27000000 +1 -7.75800000 +1
+ C(ATOM 428 CH2 TRP B 32) 27.28800000 +1 25.55100000 +1 -8.02000000 +1
+ H(ATOM 429 H TRP B 32) 25.46359406 +1 21.07423725 +1 -12.54104134 +1
+ H(ATOM 430 HA TRP B 32) 27.49537162 +1 20.89034391 +1 -10.57288535 +1
+ H(ATOM 431 1HB TRP B 32) 25.50634217 +1 20.60179596 +1 -9.05180747 +1
+ H(ATOM 432 2HB TRP B 32) 24.46779931 +1 20.58400866 +1 -10.50357043 +1
+ H(ATOM 433 HD1 TRP B 32) 23.64709743 +1 22.87714455 +1 -11.35783532 +1
+ H(ATOM 434 HE1 TRP B 32) 24.08116252 +1 25.33609632 +1 -10.80982110 +1
+ H(ATOM 435 HE3 TRP B 32) 27.53934194 +1 22.12969914 +1 -8.17252123 +1
+ H(ATOM 436 HZ2 TRP B 32) 25.94628232 +1 26.80491399 +1 -9.09552270 +1
+ H(ATOM 437 HZ3 TRP B 32) 28.60777965 +1 24.13095075 +1 -7.07840094 +1
+ H(ATOM 438 HH2 TRP B 32) 27.76357946 +1 26.38434909 +1 -7.50284095 +1
+ N(ATOM 439 N ASN B 33) 27.40000000 +1 18.40800000 +1 -9.93200000 +1
+ C(ATOM 440 CA ASN B 33) 27.53800000 +1 16.94500000 +1 -9.76000000 +1
+ C(ATOM 441 C ASN B 33) 28.27300000 +1 16.67800000 +1 -8.44200000 +1
+ O(ATOM 442 O ASN B 33) 28.84400000 +1 17.59000000 +1 -7.85500000 +1
+ C(ATOM 443 CB ASN B 33) 28.27800000 +1 16.33100000 +1 -10.95700000 +1
+ C(ATOM 444 CG ASN B 33) 28.04100000 +1 14.84400000 +1 -11.08100000 +1
+ O(ATOM 445 OD1 ASN B 33) 27.44300000 +1 14.24300000 +1 -10.19800000 +1
+ N(ATOM 446 ND2 ASN B 33) 28.46400000 +1 14.25400000 +1 -12.18600000 +1
+ H(ATOM 447 H ASN B 33) 27.95996086 +1 19.01415519 +1 -9.34966014 +1
+ H(ATOM 448 HA ASN B 33) 26.53919459 +1 16.51021709 +1 -9.72190047 +1
+ H(ATOM 449 1HB ASN B 33) 29.34514124 +1 16.51059166 +1 -10.82639982 +1
+ H(ATOM 450 2HB ASN B 33) 27.92648033 +1 16.82320692 +1 -11.86378899 +1
+ H(ATOM 451 1HD2 ASN B 33) 29.13737175 +1 13.54202997 +1 -11.94152267 +1
+ H(ATOM 452 2HD2 ASN B 33) 27.67531685 +1 13.83475944 +1 -12.65750422 +1
+ N(ATOM 453 N GLY B 34) 28.24400000 +1 15.43300000 +1 -7.97000000 +1
+ C(ATOM 454 CA GLY B 34) 29.12900000 +1 15.04600000 +1 -6.89500000 +1
+ C(ATOM 455 C GLY B 34) 30.58000000 +1 15.02700000 +1 -7.41100000 +1
+ O(ATOM 456 O GLY B 34) 30.84100000 +1 15.30000000 +1 -8.58500000 +1
+ H(ATOM 457 H GLY B 34) 27.60323818 +1 14.75860335 +1 -8.36333631 +1
+ H(ATOM 458 1HA GLY B 34) 28.86523530 +1 14.04946472 +1 -6.54081696 +1
+ H(ATOM 459 2HA GLY B 34) 29.05231354 +1 15.76328269 +1 -6.07785574 +1
+ N(ATOM 460 N PHE B 35) 31.50200000 +1 14.68700000 +1 -6.52800000 +1
+ C(ATOM 461 CA PHE B 35) 32.92300000 +1 14.72400000 +1 -6.81200000 +1
+ C(ATOM 462 C PHE B 35) 33.40400000 +1 13.34800000 +1 -7.14700000 +1
+ O(ATOM 463 O PHE B 35) 32.84400000 +1 12.32500000 +1 -6.70400000 +1
+ C(ATOM 464 CB PHE B 35) 33.70100000 +1 15.26400000 +1 -5.61200000 +1
+ C(ATOM 465 CG PHE B 35) 33.18900000 +1 16.59200000 +1 -5.16000000 +1
+ C(ATOM 466 CD1 PHE B 35) 33.55300000 +1 17.72900000 +1 -5.83000000 +1
+ C(ATOM 467 CD2 PHE B 35) 32.23900000 +1 16.68700000 +1 -4.14500000 +1
+ C(ATOM 468 CE1 PHE B 35) 33.02700000 +1 18.96500000 +1 -5.48000000 +1
+ C(ATOM 469 CE2 PHE B 35) 31.71100000 +1 17.93900000 +1 -3.78200000 +1
+ C(ATOM 470 CZ PHE B 35) 32.09400000 +1 19.07400000 +1 -4.45100000 +1
+ H(ATOM 471 H PHE B 35) 31.22894981 +1 14.38343125 +1 -5.60420911 +1
+ H(ATOM 472 HA PHE B 35) 33.04460378 +1 15.37930928 +1 -7.67448610 +1
+ H(ATOM 473 1HB PHE B 35) 34.74754641 +1 15.36614532 +1 -5.89906610 +1
+ H(ATOM 474 2HB PHE B 35) 33.60808952 +1 14.55046332 +1 -4.79326131 +1
+ H(ATOM 475 HD1 PHE B 35) 34.26624684 +1 17.67231372 +1 -6.65229290 +1
+ H(ATOM 476 HD2 PHE B 35) 31.90175999 +1 15.78843655 +1 -3.62832515 +1
+ H(ATOM 477 HE1 PHE B 35) 33.34330268 +1 19.86229877 +1 -6.01189052 +1
+ H(ATOM 478 HE2 PHE B 35) 30.99358493 +1 18.00442592 +1 -2.96399324 +1
+ H(ATOM 479 HZ PHE B 35) 31.66961391 +1 20.03911169 +1 -4.17431268 +1
+ N(ATOM 480 N GLY B 36) 34.38000000 +1 13.31500000 +1 -8.01200000 +1
+ C(ATOM 481 CA GLY B 36) 34.90600000 +1 12.05400000 +1 -8.47600000 +1
+ C(ATOM 482 C GLY B 36) 35.71000000 +1 12.09800000 +1 -9.76600000 +1
+ O(ATOM 483 O GLY B 36) 36.18600000 +1 13.16200000 +1 -10.20600000 +1
+ H(ATOM 484 H GLY B 36) 34.77360936 +1 14.17663064 +1 -8.36237737 +1
+ H(ATOM 485 1HA GLY B 36) 34.04782660 +1 11.39648353 +1 -8.61496227 +1
+ H(ATOM 486 2HA GLY B 36) 35.54018137 +1 11.67326627 +1 -7.67540284 +1
+ N(ATOM 487 N GLY B 37) 35.94800000 +1 10.91700000 +1 -10.32700000 +1
+ C(ATOM 488 CA GLY B 37) 36.76700000 +1 10.85900000 +1 -11.51700000 +1
+ C(ATOM 489 C GLY B 37) 37.16300000 +1 9.45600000 +1 -11.87200000 +1
+ O(ATOM 490 O GLY B 37) 36.55900000 +1 8.49800000 +1 -11.42600000 +1
+ H(ATOM 491 H GLY B 37) 35.55877428 +1 10.07776099 +1 -9.92168379 +1
+ H(ATOM 492 1HA GLY B 37) 37.66707491 +1 11.44784301 +1 -11.34028254 +1
+ H(ATOM 493 2HA GLY B 37) 36.19892332 +1 11.28714123 +1 -12.34288375 +1
+ N(ATOM 494 N LYS B 38) 38.21600000 +1 9.34700000 +1 -12.65700000 +1
+ C(ATOM 495 CA LYS B 38) 38.67500000 +1 8.04500000 +1 -13.07900000 +1
+ C(ATOM 496 C LYS B 38) 39.42900000 +1 7.38100000 +1 -11.92600000 +1
+ O(ATOM 497 O LYS B 38) 39.99500000 +1 8.07300000 +1 -11.05500000 +1
+ C(ATOM 498 CB LYS B 38) 39.65400000 +1 8.15300000 +1 -14.29100000 +1
+ C(ATOM 499 CG LYS B 38) 38.91100000 +1 8.43400000 +1 -15.61100000 +1
+ C(ATOM 500 CD LYS B 38) 39.82100000 +1 9.21400000 +1 -16.57200000 +1
+ C(ATOM 501 CE LYS B 38) 39.19000000 +1 9.28600000 +1 -17.98000000 +1
+ N(ATOM 502 NZ LYS B 38) 40.22900000 +1 9.72000000 +1 -18.97900000 +1
+ H(ATOM 503 H LYS B 38) 38.70422002 +1 10.17577544 +1 -12.96501376 +1
+ H(ATOM 504 HA LYS B 38) 37.76159784 +1 7.51015070 +1 -13.33925509 +1
+ H(ATOM 505 1HB LYS B 38) 40.19499514 +1 7.21110293 +1 -14.38185247 +1
+ H(ATOM 506 2HB LYS B 38) 40.35348561 +1 8.96623531 +1 -14.09743294 +1
+ H(ATOM 507 1HG LYS B 38) 38.01986072 +1 9.02726244 +1 -15.40603545 +1
+ H(ATOM 508 2HG LYS B 38) 38.62973274 +1 7.48947418 +1 -16.07668197 +1
+ H(ATOM 509 1HD LYS B 38) 39.95734833 +1 10.22543591 +1 -16.18923827 +1
+ H(ATOM 510 2HD LYS B 38) 40.78438610 +1 8.70832960 +1 -16.63745737 +1
+ H(ATOM 511 1HE LYS B 38) 38.81189694 +1 8.30005233 +1 -18.25026888 +1
+ H(ATOM 512 2HE LYS B 38) 38.37234528 +1 10.00665603 +1 -17.96601280 +1
+ H(ATOM 513 1HZ LYS B 38) 40.33472990 +1 8.99858373 +1 -19.67791326 +1
+ H(ATOM 514 2HZ LYS B 38) 39.92743891 +1 10.57993211 +1 -19.41452001 +1
+ N(ATOM 515 N VAL B 39) 39.48200000 +1 6.05600000 +1 -11.97600000 +1
+ C(ATOM 516 CA VAL B 39) 40.21200000 +1 5.27600000 +1 -10.95500000 +1
+ C(ATOM 517 C VAL B 39) 41.54000000 +1 4.92600000 +1 -11.52000000 +1
+ O(ATOM 518 O VAL B 39) 41.63100000 +1 4.51200000 +1 -12.66100000 +1
+ C(ATOM 519 CB VAL B 39) 39.41400000 +1 4.01000000 +1 -10.48800000 +1
+ C(ATOM 520 CG1 VAL B 39) 40.20900000 +1 3.31800000 +1 -9.33700000 +1
+ C(ATOM 521 CG2 VAL B 39) 38.01300000 +1 4.38900000 +1 -10.08400000 +1
+ H(ATOM 522 H VAL B 39) 39.01735242 +1 5.55984028 +1 -12.72301282 +1
+ H(ATOM 523 HA VAL B 39) 40.36649508 +1 5.92178942 +1 -10.09060004 +1
+ H(ATOM 524 HB VAL B 39) 39.27056387 +1 3.29804879 +1 -11.30080474 +1
+ H(ATOM 525 1HG1 VAL B 39) 41.21070561 +1 3.06798645 +1 -9.68654126 +1
+ H(ATOM 526 2HG1 VAL B 39) 40.27967347 +1 3.99534087 +1 -8.48593326 +1
+ H(ATOM 527 3HG1 VAL B 39) 39.69186333 +1 2.40736733 +1 -9.03464622 +1
+ H(ATOM 528 1HG2 VAL B 39) 37.50895908 +1 4.86601802 +1 -10.92453349 +1
+ H(ATOM 529 2HG2 VAL B 39) 37.46429459 +1 3.49360992 +1 -9.79194013 +1
+ H(ATOM 530 3HG2 VAL B 39) 38.05210473 +1 5.08158346 +1 -9.24322716 +1
+ N(ATOM 531 N GLN B 40) 42.58500000 +1 5.03600000 +1 -10.73300000 +1
+ C(ATOM 532 CA GLN B 40) 43.92000000 +1 4.82300000 +1 -11.22000000 +1
+ C(ATOM 533 C GLN B 40) 44.36500000 +1 3.38500000 +1 -11.01000000 +1
+ O(ATOM 534 O GLN B 40) 43.84500000 +1 2.67300000 +1 -10.16600000 +1
+ C(ATOM 535 CB GLN B 40) 44.92200000 +1 5.76600000 +1 -10.51700000 +1
+ C(ATOM 536 CG GLN B 40) 44.70000000 +1 7.22000000 +1 -10.78800000 +1
+ C(ATOM 537 CD GLN B 40) 45.64000000 +1 8.12000000 +1 -9.98600000 +1
+ O(ATOM 538 OE1 GLN B 40) 46.42800000 +1 7.66800000 +1 -9.14500000 +1
+ N(ATOM 539 NE2 GLN B 40) 45.58900000 +1 9.37000000 +1 -10.26800000 +1
+ H(ATOM 540 H GLN B 40) 42.46118424 +1 5.27561956 +1 -9.75967984 +1
+ H(ATOM 541 HA GLN B 40) 43.83477860 +1 5.03757530 +1 -12.28526746 +1
+ H(ATOM 542 1HB GLN B 40) 45.91904499 +1 5.48933045 +1 -10.85971746 +1
+ H(ATOM 543 2HB GLN B 40) 44.83445038 +1 5.58735282 +1 -9.44530963 +1
+ H(ATOM 544 1HG GLN B 40) 44.86852514 +1 7.41330092 +1 -11.84740268 +1
+ H(ATOM 545 2HG GLN B 40) 43.67511215 +1 7.47821544 +1 -10.52148605 +1
+ H(ATOM 546 1HE2 GLN B 40) 45.32268886 +1 9.88330173 +1 -9.43993013 +1
+ H(ATOM 547 2HE2 GLN B 40) 46.49928613 +1 9.67334613 +1 -10.58337326 +1
+ N(ATOM 548 N GLU B 41) 45.32000000 +1 2.96000000 +1 -11.81700000 +1
+ C(ATOM 549 CA GLU B 41) 46.04700000 +1 1.75000000 +1 -11.57300000 +1
+ C(ATOM 550 C GLU B 41) 46.76400000 +1 1.86600000 +1 -10.22900000 +1
+ O(ATOM 551 O GLU B 41) 47.38400000 +1 2.86100000 +1 -9.95500000 +1
+ C(ATOM 552 CB GLU B 41) 47.02100000 +1 1.55400000 +1 -12.73400000 +1
+ C(ATOM 553 CG GLU B 41) 46.23900000 +1 1.27100000 +1 -14.00500000 +1
+ C(ATOM 554 CD GLU B 41) 47.07300000 +1 1.37400000 +1 -15.26300000 +1
+ O(ATOM 555 OE1 GLU B 41) 48.30900000 +1 1.50800000 +1 -15.14700000 +1
+ O(ATOM 556 OE2 GLU B 41) 46.45600000 +1 1.33000000 +1 -16.35100000 +1
+ H(ATOM 557 H GLU B 41) 45.56018999 +1 3.49365034 +1 -12.64018047 +1
+ H(ATOM 558 HA GLU B 41) 45.34016906 +1 0.92145336 +1 -11.52827315 +1
+ H(ATOM 559 1HB GLU B 41) 47.67745414 +1 0.70914700 +1 -12.52569406 +1
+ H(ATOM 560 2HB GLU B 41) 47.61268898 +1 2.45844782 +1 -12.87534456 +1
+ H(ATOM 561 1HG GLU B 41) 45.42396990 +1 1.99270495 +1 -14.05947843 +1
+ H(ATOM 562 2HG GLU B 41) 45.83655577 +1 0.26096561 +1 -13.92773958 +1
+ H(ATOM 563 HE2 GLU B 41) 47.09841560 +1 1.41790503 +1 -17.11229817 +1
+ N(ATOM 564 N GLY B 42) 46.62900000 +1 0.87200000 +1 -9.35300000 +1
+ C(ATOM 565 CA GLY B 42) 47.41100000 +1 0.86200000 +1 -8.13400000 +1
+ C(ATOM 566 C GLY B 42) 46.62800000 +1 1.44300000 +1 -6.95400000 +1
+ O(ATOM 567 O GLY B 42) 47.16000000 +1 1.50500000 +1 -5.84900000 +1
+ H(ATOM 568 H GLY B 42) 45.97923971 +1 0.12107650 +1 -9.53745991 +1
+ H(ATOM 569 1HA GLY B 42) 48.30904268 +1 1.45909332 +1 -8.29242635 +1
+ H(ATOM 570 2HA GLY B 42) 47.68496929 +1 -0.16794863 +1 -7.90542473 +1
+ N(ATOM 571 N GLU B 43) 45.42000000 +1 1.90400000 +1 -7.18600000 +1
+ C(ATOM 572 CA GLU B 43) 44.51800000 +1 2.34700000 +1 -6.08800000 +1
+ C(ATOM 573 C GLU B 43) 43.18100000 +1 1.61500000 +1 -6.10700000 +1
+ O(ATOM 574 O GLU B 43) 42.61600000 +1 1.24100000 +1 -7.21200000 +1
+ C(ATOM 575 CB GLU B 43) 44.30400000 +1 3.89700000 +1 -6.09200000 +1
+ C(ATOM 576 CG GLU B 43) 43.25800000 +1 4.36400000 +1 -7.12900000 +1
+ C(ATOM 577 CD GLU B 43) 43.14100000 +1 5.85400000 +1 -7.31500000 +1
+ O(ATOM 578 OE1 GLU B 43) 43.63000000 +1 6.65100000 +1 -6.47700000 +1
+ O(ATOM 579 OE2 GLU B 43) 42.45000000 +1 6.22500000 +1 -8.29700000 +1
+ H(ATOM 580 H GLU B 43) 45.07671868 +1 1.96648001 +1 -8.13381548 +1
+ H(ATOM 581 HA GLU B 43) 45.04258816 +1 2.04388666 +1 -5.18189318 +1
+ H(ATOM 582 1HB GLU B 43) 45.26170385 +1 4.36579588 +1 -6.31812773 +1
+ H(ATOM 583 2HB GLU B 43) 43.97220746 +1 4.19091556 +1 -5.09619512 +1
+ H(ATOM 584 1HG GLU B 43) 42.29663437 +1 3.97111373 +1 -6.79806721 +1
+ H(ATOM 585 2HG GLU B 43) 43.53852399 +1 3.90875218 +1 -8.07881878 +1
+ H(ATOM 586 HE2 GLU B 43) 42.36083997 +1 7.22101644 +1 -8.29568187 +1
+ N(ATOM 587 N THR B 44) 42.54900000 +1 1.48900000 +1 -4.90300000 +1
+ C(ATOM 588 CA THR B 44) 41.21700000 +1 0.90500000 +1 -4.79900000 +1
+ C(ATOM 589 C THR B 44) 40.20900000 +1 1.91700000 +1 -5.28300000 +1
+ O(ATOM 590 O THR B 44) 40.54800000 +1 3.08300000 +1 -5.41600000 +1
+ C(ATOM 591 CB THR B 44) 40.80000000 +1 0.50800000 +1 -3.39600000 +1
+ O(ATOM 592 OG1 THR B 44) 40.83200000 +1 1.66800000 +1 -2.58300000 +1
+ C(ATOM 593 CG2 THR B 44) 41.67200000 +1 -0.56600000 +1 -2.82700000 +1
+ H(ATOM 594 H THR B 44) 43.00435840 +1 1.80384097 +1 -4.05823737 +1
+ H(ATOM 595 HA THR B 44) 41.28677813 +1 0.00538731 +1 -5.41049654 +1
+ H(ATOM 596 HB THR B 44) 39.77639701 +1 0.13373789 +1 -3.37972773 +1
+ H(ATOM 597 HG1 THR B 44) 40.30088073 +1 2.46435236 +1 -2.83565636 +1
+ H(ATOM 598 1HG2 THR B 44) 41.33259505 +1 -0.81493597 +1 -1.82154729 +1
+ H(ATOM 599 2HG2 THR B 44) 41.61623130 +1 -1.45222948 +1 -3.45912908 +1
+ H(ATOM 600 3HG2 THR B 44) 42.70257733 +1 -0.21343037 +1 -2.78570816 +1
+ N(ATOM 601 N ILE B 45) 39.00000000 +1 1.44300000 +1 -5.60200000 +1
+ C(ATOM 602 CA ILE B 45) 37.90000000 +1 2.31700000 +1 -6.10800000 +1
+ C(ATOM 603 C ILE B 45) 37.62300000 +1 3.35800000 +1 -5.00600000 +1
+ O(ATOM 604 O ILE B 45) 37.54100000 +1 4.59300000 +1 -5.26100000 +1
+ C(ATOM 605 CB ILE B 45) 36.63800000 +1 1.52900000 +1 -6.43200000 +1
+ C(ATOM 606 CG1 ILE B 45) 36.90300000 +1 0.55200000 +1 -7.60400000 +1
+ C(ATOM 607 CG2 ILE B 45) 35.40700000 +1 2.47900000 +1 -6.71600000 +1
+ C(ATOM 608 CD1 ILE B 45) 35.68800000 +1 -0.34100000 +1 -7.99800000 +1
+ H(ATOM 609 H ILE B 45) 38.80203014 +1 0.45743739 +1 -5.50415182 +1
+ H(ATOM 610 HA ILE B 45) 38.22064846 +1 2.77058244 +1 -7.04584196 +1
+ H(ATOM 611 HB ILE B 45) 36.40684367 +1 0.93470958 +1 -5.54798323 +1
+ H(ATOM 612 1HG1 ILE B 45) 37.17746382 +1 1.12578674 +1 -8.48917704 +1
+ H(ATOM 613 2HG1 ILE B 45) 37.71652614 +1 -0.11941463 +1 -7.32926811 +1
+ H(ATOM 614 1HG2 ILE B 45) 35.25943506 +1 3.14619582 +1 -5.86678017 +1
+ H(ATOM 615 2HG2 ILE B 45) 35.60217168 +1 3.06866750 +1 -7.61171215 +1
+ H(ATOM 616 3HG2 ILE B 45) 34.51051892 +1 1.87723873 +1 -6.86534872 +1
+ H(ATOM 617 1HD1 ILE B 45) 35.96858886 +1 -0.99131043 +1 -8.82653258 +1
+ H(ATOM 618 2HD1 ILE B 45) 35.39158357 +1 -0.94893993 +1 -7.14322147 +1
+ H(ATOM 619 3HD1 ILE B 45) 34.85406602 +1 0.29269312 +1 -8.29980649 +1
+ N(ATOM 620 N GLU B 46) 37.58500000 +1 2.88700000 +1 -3.76100000 +1
+ C(ATOM 621 CA GLU B 46) 37.33500000 +1 3.84400000 +1 -2.67600000 +1
+ C(ATOM 622 C GLU B 46) 38.45900000 +1 4.85100000 +1 -2.49300000 +1
+ O(ATOM 623 O GLU B 46) 38.18100000 +1 6.04300000 +1 -2.29000000 +1
+ C(ATOM 624 CB GLU B 46) 36.99700000 +1 3.16000000 +1 -1.35800000 +1
+ C(ATOM 625 CG GLU B 46) 36.58600000 +1 4.16600000 +1 -0.30800000 +1
+ C(ATOM 626 CD GLU B 46) 36.25500000 +1 3.54300000 +1 1.01500000 +1
+ O(ATOM 627 OE1 GLU B 46) 35.91600000 +1 2.35000000 +1 1.02500000 +1
+ O(ATOM 628 OE2 GLU B 46) 36.33900000 +1 4.25900000 +1 2.02500000 +1
+ H(ATOM 629 H GLU B 46) 37.72572845 +1 1.90169954 +1 -3.58930692 +1
+ H(ATOM 630 HA GLU B 46) 36.45543676 +1 4.38226553 +1 -3.02918369 +1
+ H(ATOM 631 1HB GLU B 46) 37.87607919 +1 2.61960666 +1 -1.00686638 +1
+ H(ATOM 632 2HB GLU B 46) 36.17460814 +1 2.46412007 +1 -1.52389980 +1
+ H(ATOM 633 1HG GLU B 46) 35.70896256 +1 4.69544769 +1 -0.68027742 +1
+ H(ATOM 634 2HG GLU B 46) 37.41265754 +1 4.86383824 +1 -0.17473672 +1
+ H(ATOM 635 HE2 GLU B 46) 36.09413486 +1 3.73225315 +1 2.83898945 +1
+ N(ATOM 636 N ASP B 47) 39.71000000 +1 4.40300000 +1 -2.59300000 +1
+ C(ATOM 637 CA ASP B 47) 40.83200000 +1 5.31000000 +1 -2.51700000 +1
+ C(ATOM 638 C ASP B 47) 40.76200000 +1 6.38800000 +1 -3.58900000 +1
+ O(ATOM 639 O ASP B 47) 41.14000000 +1 7.55300000 +1 -3.36400000 +1
+ C(ATOM 640 CB ASP B 47) 42.16600000 +1 4.56500000 +1 -2.65400000 +1
+ C(ATOM 641 CG ASP B 47) 42.58100000 +1 3.85300000 +1 -1.38600000 +1
+ O(ATOM 642 OD1 ASP B 47) 42.13100000 +1 4.25000000 +1 -0.30200000 +1
+ O(ATOM 643 OD2 ASP B 47) 43.39800000 +1 2.91400000 +1 -1.50700000 +1
+ H(ATOM 644 H ASP B 47) 39.88428801 +1 3.41679799 +1 -2.72387893 +1
+ H(ATOM 645 HA ASP B 47) 40.72257767 +1 5.75231279 +1 -1.52680499 +1
+ H(ATOM 646 1HB ASP B 47) 42.93139296 +1 5.29479874 +1 -2.91794587 +1
+ H(ATOM 647 2HB ASP B 47) 42.05954120 +1 3.83220904 +1 -3.45386495 +1
+ H(ATOM 648 HD2 ASP B 47) 43.62635259 +1 2.54128991 +1 -0.60758781 +1
+ N(ATOM 649 N GLY B 48) 40.36500000 +1 5.98000000 +1 -4.78000000 +1
+ C(ATOM 650 CA GLY B 48) 40.20800000 +1 6.88100000 +1 -5.90100000 +1
+ C(ATOM 651 C GLY B 48) 39.12900000 +1 7.91200000 +1 -5.61000000 +1
+ O(ATOM 652 O GLY B 48) 39.28100000 +1 9.07500000 +1 -5.93900000 +1
+ H(ATOM 653 H GLY B 48) 40.15739827 +1 5.00398097 +1 -4.93616776 +1
+ H(ATOM 654 1HA GLY B 48) 39.92277541 +1 6.30820750 +1 -6.78341469 +1
+ H(ATOM 655 2HA GLY B 48) 41.15159744 +1 7.39603334 +1 -6.08117917 +1
+ N(ATOM 656 N ALA B 49) 38.03900000 +1 7.46900000 +1 -5.02700000 +1
+ C(ATOM 657 CA ALA B 49) 36.96100000 +1 8.38500000 +1 -4.63000000 +1
+ C(ATOM 658 C ALA B 49) 37.42300000 +1 9.44200000 +1 -3.61700000 +1
+ O(ATOM 659 O ALA B 49) 37.09500000 +1 10.62700000 +1 -3.72200000 +1
+ C(ATOM 660 CB ALA B 49) 35.77400000 +1 7.55500000 +1 -4.04000000 +1
+ H(ATOM 661 H ALA B 49) 37.92993986 +1 6.48179223 +1 -4.84362413 +1
+ H(ATOM 662 HA ALA B 49) 36.69251148 +1 8.90904700 +1 -5.54727240 +1
+ H(ATOM 663 1HB ALA B 49) 35.45533410 +1 6.80876076 +1 -4.76779052 +1
+ H(ATOM 664 2HB ALA B 49) 36.09798957 +1 7.05640752 +1 -3.12647041 +1
+ H(ATOM 665 3HB ALA B 49) 34.94139781 +1 8.22136400 +1 -3.81453913 +1
+ N(ATOM 666 N ARG B 50) 38.14300000 +1 8.97900000 +1 -2.60500000 +1
+ C(ATOM 667 CA ARG B 50) 38.72800000 +1 9.83100000 +1 -1.59300000 +1
+ C(ATOM 668 C ARG B 50) 39.75100000 +1 10.76900000 +1 -2.18200000 +1
+ O(ATOM 669 O ARG B 50) 39.79100000 +1 11.93900000 +1 -1.88100000 +1
+ C(ATOM 670 CB ARG B 50) 39.36600000 +1 9.00600000 +1 -0.46600000 +1
+ C(ATOM 671 CG ARG B 50) 38.30400000 +1 8.28700000 +1 0.36800000 +1
+ C(ATOM 672 CD ARG B 50) 38.79000000 +1 7.09600000 +1 1.20400000 +1
+ N(ATOM 673 NE ARG B 50) 38.91800000 +1 7.56600000 +1 2.53000000 +1
+ C(ATOM 674 CZ ARG B 50) 38.32700000 +1 7.10400000 +1 3.61700000 +1
+ N(ATOM 675 NH1 ARG B 50) 37.61700000 +1 5.99900000 +1 3.64500000 +1
+ N(ATOM 676 NH2 ARG B 50) 38.55300000 +1 7.74600000 +1 4.72600000 +1
+ H(ATOM 677 H ARG B 50) 38.30572741 +1 7.98640711 +1 -2.51346229 +1
+ H(ATOM 678 HA ARG B 50) 37.88345902 +1 10.41103326 +1 -1.22096243 +1
+ H(ATOM 679 1HB ARG B 50) 39.93225988 +1 9.67558873 +1 0.18137985 +1
+ H(ATOM 680 2HB ARG B 50) 40.03202044 +1 8.26483806 +1 -0.90780963 +1
+ H(ATOM 681 1HG ARG B 50) 37.86566279 +1 8.99510632 +1 1.07123960 +1
+ H(ATOM 682 2HG ARG B 50) 37.53309703 +1 7.89860339 +1 -0.29754991 +1
+ H(ATOM 683 1HD ARG B 50) 38.05515247 +1 6.29356376 +1 1.13922974 +1
+ H(ATOM 684 2HD ARG B 50) 39.74828910 +1 6.75494978 +1 0.81225168 +1
+ H(ATOM 685 HE ARG B 50) 39.61348834 +1 8.40457311 +1 2.49548757 +1
+ H(ATOM 686 1HH1 ARG B 50) 37.24860393 +1 5.65180453 +1 4.53051660 +1
+ H(ATOM 687 2HH1 ARG B 50) 37.43414484 +1 5.48826221 +1 2.78122289 +1
+ H(ATOM 688 HH2 ARG B 50) 38.18008692 +1 7.39036353 +1 5.60626049 +1
+ N(ATOM 689 N ARG B 51) 40.62000000 +1 10.25700000 +1 -3.03400000 +1
+ C(ATOM 690 CA ARG B 51) 41.64700000 +1 11.12000000 +1 -3.66800000 +1
+ C(ATOM 691 C ARG B 51) 40.93200000 +1 12.23700000 +1 -4.39300000 +1
+ O(ATOM 692 O ARG B 51) 41.33700000 +1 13.34800000 +1 -4.31700000 +1
+ C(ATOM 693 CB ARG B 51) 42.44800000 +1 10.33600000 +1 -4.71400000 +1
+ C(ATOM 694 CG ARG B 51) 43.46900000 +1 11.16000000 +1 -5.44200000 +1
+ C(ATOM 695 CD ARG B 51) 44.29100000 +1 10.28200000 +1 -6.44400000 +1
+ N(ATOM 696 NE ARG B 51) 43.45100000 +1 9.41400000 +1 -7.26100000 +1
+ C(ATOM 697 CZ ARG B 51) 42.76400000 +1 9.79600000 +1 -8.33700000 +1
+ N(ATOM 698 NH1 ARG B 51) 42.76900000 +1 11.05600000 +1 -8.76300000 +1
+ N(ATOM 699 NH2 ARG B 51) 42.03900000 +1 8.92500000 +1 -8.98800000 +1
+ H(ATOM 700 H ARG B 51) 40.58808590 +1 9.27256593 +1 -3.25754207 +1
+ H(ATOM 701 HA ARG B 51) 42.30106907 +1 11.48839172 +1 -2.87769550 +1
+ H(ATOM 702 1HB ARG B 51) 41.73727200 +1 9.93300525 +1 -5.43549909 +1
+ H(ATOM 703 2HB ARG B 51) 42.95362235 +1 9.52136919 +1 -4.19551887 +1
+ H(ATOM 704 1HG ARG B 51) 42.95911807 +1 11.94673407 +1 -5.99803051 +1
+ H(ATOM 705 2HG ARG B 51) 44.15227808 +1 11.60086044 +1 -4.71613972 +1
+ H(ATOM 706 1HD ARG B 51) 44.84958099 +1 10.93619546 +1 -7.11341435 +1
+ H(ATOM 707 2HD ARG B 51) 44.97900880 +1 9.65112781 +1 -5.88119971 +1
+ H(ATOM 708 HE ARG B 51) 43.47520037 +1 8.40432992 +1 -6.85102356 +1
+ H(ATOM 709 1HH1 ARG B 51) 42.21623160 +1 11.32091852 +1 -9.57827006 +1
+ H(ATOM 710 2HH1 ARG B 51) 43.32560277 +1 11.75734238 +1 -8.27441814 +1
+ H(ATOM 711 HH2 ARG B 51) 41.49615305 +1 9.21858643 +1 -9.80011096 +1
+ N(ATOM 712 N GLU B 52) 39.91400000 +1 11.91700000 +1 -5.14900000 +1
+ C(ATOM 713 CA GLU B 52) 39.23200000 +1 12.91300000 +1 -6.00300000 +1
+ C(ATOM 714 C GLU B 52) 38.45200000 +1 13.94400000 +1 -5.23600000 +1
+ O(ATOM 715 O GLU B 52) 38.44400000 +1 15.13800000 +1 -5.59400000 +1
+ C(ATOM 716 CB GLU B 52) 38.30500000 +1 12.22800000 +1 -7.00500000 +1
+ C(ATOM 717 CG GLU B 52) 39.03500000 +1 11.68900000 +1 -8.20500000 +1
+ C(ATOM 718 CD GLU B 52) 39.50800000 +1 12.76300000 +1 -9.16400000 +1
+ O(ATOM 719 OE1 GLU B 52) 39.36300000 +1 13.97900000 +1 -8.87100000 +1
+ O(ATOM 720 OE2 GLU B 52) 40.00200000 +1 12.38000000 +1 -10.23600000 +1
+ H(ATOM 721 H GLU B 52) 39.57255557 +1 10.96653498 +1 -5.16048698 +1
+ H(ATOM 722 HA GLU B 52) 40.05202656 +1 13.43301684 +1 -6.49821604 +1
+ H(ATOM 723 1HB GLU B 52) 37.56858974 +1 12.95990997 +1 -7.33682485 +1
+ H(ATOM 724 2HB GLU B 52) 37.80638867 +1 11.40462897 +1 -6.49358346 +1
+ H(ATOM 725 1HG GLU B 52) 39.91344754 +1 11.13851371 +1 -7.86825860 +1
+ H(ATOM 726 2HG GLU B 52) 38.36932593 +1 11.02523372 +1 -8.75671765 +1
+ H(ATOM 727 HE1 GLU B 52) 39.69942687 +1 14.55314028 +1 -9.61744484 +1
+ N(ATOM 728 N LEU B 53) 37.77700000 +1 13.48900000 +1 -4.19700000 +1
+ C(ATOM 729 CA LEU B 53) 37.14400000 +1 14.37300000 +1 -3.23900000 +1
+ C(ATOM 730 C LEU B 53) 38.17500000 +1 15.38000000 +1 -2.70300000 +1
+ O(ATOM 731 O LEU B 53) 37.86400000 +1 16.58600000 +1 -2.61500000 +1
+ C(ATOM 732 CB LEU B 53) 36.48500000 +1 13.57000000 +1 -2.10900000 +1
+ C(ATOM 733 CG LEU B 53) 35.73500000 +1 14.40100000 +1 -1.03500000 +1
+ C(ATOM 734 CD1 LEU B 53) 34.53800000 +1 15.07300000 +1 -1.64400000 +1
+ C(ATOM 735 CD2 LEU B 53) 35.38500000 +1 13.48300000 +1 0.11000000 +1
+ H(ATOM 736 H LEU B 53) 37.68833667 +1 12.49386587 +1 -4.04885523 +1
+ H(ATOM 737 HA LEU B 53) 36.36425392 +1 14.90058939 +1 -3.78831366 +1
+ H(ATOM 738 1HB LEU B 53) 35.75139623 +1 12.88824016 +1 -2.53926623 +1
+ H(ATOM 739 2HB LEU B 53) 37.25286611 +1 13.00470532 +1 -1.58086785 +1
+ H(ATOM 740 HG LEU B 53) 36.33669351 +1 15.21407893 +1 -0.62883801 +1
+ H(ATOM 741 1HD1 LEU B 53) 34.86024102 +1 15.71846890 +1 -2.46108667 +1
+ H(ATOM 742 2HD1 LEU B 53) 33.85252183 +1 14.31695211 +1 -2.02689850 +1
+ H(ATOM 743 3HD1 LEU B 53) 34.03243477 +1 15.67132769 +1 -0.88603709 +1
+ H(ATOM 744 1HD2 LEU B 53) 36.29492783 +1 13.03029226 +1 0.50393788 +1
+ H(ATOM 745 2HD2 LEU B 53) 34.89356124 +1 14.05493037 +1 0.89707280 +1
+ H(ATOM 746 3HD2 LEU B 53) 34.71364830 +1 12.70055479 +1 -0.24378861 +1
+ N(ATOM 747 N GLN B 54) 39.37700000 +1 14.92500000 +1 -2.34100000 +1
+ C(ATOM 748 CA GLN B 54) 40.46900000 +1 15.91000000 +1 -1.96700000 +1
+ C(ATOM 749 C GLN B 54) 40.92200000 +1 16.85100000 +1 -3.08200000 +1
+ O(ATOM 750 O GLN B 54) 41.09900000 +1 18.08500000 +1 -2.85200000 +1
+ C(ATOM 751 CB GLN B 54) 41.70900000 +1 15.28600000 +1 -1.27500000 +1
+ C(ATOM 752 CG GLN B 54) 43.23600000 +1 16.08600000 +1 -1.45300000 +1
+ C(ATOM 753 CD GLN B 54) 43.45100000 +1 17.44000000 +1 -0.86300000 +1
+ O(ATOM 754 OE1 GLN B 54) 43.94600000 +1 17.57300000 +1 0.25500000 +1
+ N(ATOM 755 NE2 GLN B 54) 43.20300000 +1 18.48200000 +1 -1.64900000 +1
+ H(ATOM 756 H GLN B 54) 39.55462000 +1 13.93102068 +1 -2.31741514 +1
+ H(ATOM 757 HA GLN B 54) 39.92359026 +1 16.51621249 +1 -1.24371953 +1
+ H(ATOM 758 1HB GLN B 54) 41.53172709 +1 15.24337984 +1 -0.20035688 +1
+ H(ATOM 759 2HB GLN B 54) 41.86524220 +1 14.28065310 +1 -1.66610865 +1
+ H(ATOM 760 1HG GLN B 54) 43.38245301 +1 16.14160112 +1 -2.53168440 +1
+ H(ATOM 761 2HG GLN B 54) 43.95259292 +1 15.39059636 +1 -1.01595497 +1
+ H(ATOM 762 1HE2 GLN B 54) 42.47917578 +1 19.04664724 +1 -1.22786821 +1
+ H(ATOM 763 2HE2 GLN B 54) 44.04818777 +1 19.02546261 +1 -1.75100989 +1
+ N(ATOM 764 N GLU B 55) 41.17800000 +1 16.29500000 +1 -4.24700000 +1
+ C(ATOM 765 CA GLU B 55) 41.66000000 +1 17.07500000 +1 -5.39700000 +1
+ C(ATOM 766 C GLU B 55) 40.60700000 +1 18.17600000 +1 -5.76000000 +1
+ O(ATOM 767 O GLU B 55) 40.95600000 +1 19.33000000 +1 -6.08200000 +1
+ C(ATOM 768 CB GLU B 55) 41.94600000 +1 16.13000000 +1 -6.59900000 +1
+ C(ATOM 769 CG GLU B 55) 43.30000000 +1 15.31100000 +1 -6.55000000 +1
+ C(ATOM 770 CD GLU B 55) 43.62600000 +1 14.42600000 +1 -7.87500000 +1
+ O(ATOM 771 OE1 GLU B 55) 43.24200000 +1 14.89000000 +1 -8.97600000 +1
+ O(ATOM 772 OE2 GLU B 55) 44.27800000 +1 13.30700000 +1 -7.84200000 +1
+ H(ATOM 773 H GLU B 55) 41.04460589 +1 15.30177715 +1 -4.37275524 +1
+ H(ATOM 774 HA GLU B 55) 42.59466715 +1 17.54195941 +1 -5.08644206 +1
+ H(ATOM 775 1HB GLU B 55) 41.14807972 +1 15.39051534 +1 -6.66671754 +1
+ H(ATOM 776 2HB GLU B 55) 41.98358947 +1 16.72111630 +1 -7.51402380 +1
+ H(ATOM 777 1HG GLU B 55) 44.13053308 +1 16.00560769 +1 -6.42416295 +1
+ H(ATOM 778 2HG GLU B 55) 43.26498608 +1 14.61738854 +1 -5.70989455 +1
+ H(ATOM 779 HE2 GLU B 55) 44.38898593 +1 12.94836286 +1 -8.76885572 +1
+ N(ATOM 780 N GLU B 56) 39.31800000 +1 17.85400000 +1 -5.65100000 +1
+ C(ATOM 781 CA GLU B 56) 38.30600000 +1 18.70100000 +1 -6.23500000 +1
+ C(ATOM 782 C GLU B 56) 37.65000000 +1 19.72100000 +1 -5.27700000 +1
+ O(ATOM 783 O GLU B 56) 37.12500000 +1 20.72100000 +1 -5.74100000 +1
+ C(ATOM 784 CB GLU B 56) 37.22100000 +1 17.84000000 +1 -6.86700000 +1
+ C(ATOM 785 CG GLU B 56) 37.72700000 +1 17.12500000 +1 -8.12100000 +1
+ C(ATOM 786 CD GLU B 56) 36.59000000 +1 16.54200000 +1 -8.95200000 +1
+ O(ATOM 787 OE1 GLU B 56) 35.53000000 +1 16.13900000 +1 -8.39500000 +1
+ O(ATOM 788 OE2 GLU B 56) 36.76000000 +1 16.47500000 +1 -10.18600000 +1
+ H(ATOM 789 H GLU B 56) 39.04699033 +1 17.01492066 +1 -5.15845598 +1
+ H(ATOM 790 HA GLU B 56) 38.89293015 +1 19.25492036 +1 -6.96765629 +1
+ H(ATOM 791 1HB GLU B 56) 36.89781840 +1 17.08991488 +1 -6.14517871 +1
+ H(ATOM 792 2HB GLU B 56) 36.38007596 +1 18.47568372 +1 -7.14422369 +1
+ H(ATOM 793 1HG GLU B 56) 38.38998671 +1 16.31739684 +1 -7.81063610 +1
+ H(ATOM 794 2HG GLU B 56) 38.27670719 +1 17.84493671 +1 -8.72731109 +1
+ H(ATOM 795 HE1 GLU B 56) 34.89739435 +1 15.78127271 +1 -9.08190704 +1
+ N(ATOM 796 N SER B 57) 37.63800000 +1 19.41600000 +1 -3.98500000 +1
+ C(ATOM 797 CA SER B 57) 36.95900000 +1 20.20700000 +1 -2.98900000 +1
+ C(ATOM 798 C SER B 57) 37.85600000 +1 20.55800000 +1 -1.81300000 +1
+ O(ATOM 799 O SER B 57) 37.48300000 +1 21.42100000 +1 -0.99700000 +1
+ C(ATOM 800 CB SER B 57) 35.73400000 +1 19.43600000 +1 -2.48300000 +1
+ O(ATOM 801 OG SER B 57) 36.10000000 +1 18.32700000 +1 -1.68000000 +1
+ H(ATOM 802 H SER B 57) 38.12165330 +1 18.59263972 +1 -3.65597518 +1
+ H(ATOM 803 HA SER B 57) 36.69245749 +1 21.12660963 +1 -3.50993494 +1
+ H(ATOM 804 1HB SER B 57) 35.11524674 +1 20.10549607 +1 -1.88548898 +1
+ H(ATOM 805 2HB SER B 57) 35.16658393 +1 19.07016843 +1 -3.33874895 +1
+ H(ATOM 806 HG SER B 57) 35.39991441 +1 17.74544374 +1 -1.29042012 +1
+ N(ATOM 807 N GLY B 58) 39.03400000 +1 19.91600000 +1 -1.71900000 +1
+ C(ATOM 808 CA GLY B 58) 39.83700000 +1 19.94300000 +1 -0.52200000 +1
+ C(ATOM 809 C GLY B 58) 39.50100000 +1 19.00500000 +1 0.62000000 +1
+ O(ATOM 810 O GLY B 58) 40.27900000 +1 18.86000000 +1 1.55200000 +1
+ H(ATOM 811 H GLY B 58) 39.38649639 +1 19.38972425 +1 -2.50568935 +1
+ H(ATOM 812 1HA GLY B 58) 39.76857070 +1 20.97169201 +1 -0.16814949 +1
+ H(ATOM 813 2HA GLY B 58) 40.85018047 +1 19.73482105 +1 -0.86584133 +1
+ N(ATOM 814 N LEU B 59) 38.35500000 +1 18.38000000 +1 0.57900000 +1
+ C(ATOM 815 CA LEU B 59) 37.86300000 +1 17.66500000 +1 1.73000000 +1
+ C(ATOM 816 C LEU B 59) 38.47100000 +1 16.28300000 +1 1.92400000 +1
+ O(ATOM 817 O LEU B 59) 38.73600000 +1 15.54400000 +1 0.95900000 +1
+ C(ATOM 818 CB LEU B 59) 36.34800000 +1 17.47100000 +1 1.61400000 +1
+ C(ATOM 819 CG LEU B 59) 35.48900000 +1 18.71900000 +1 1.78000000 +1
+ C(ATOM 820 CD1 LEU B 59) 33.99400000 +1 18.37900000 +1 1.50100000 +1
+ C(ATOM 821 CD2 LEU B 59) 35.68200000 +1 19.36400000 +1 3.16000000 +1
+ H(ATOM 822 H LEU B 59) 37.80212527 +1 18.39394759 +1 -0.26612425 +1
+ H(ATOM 823 HA LEU B 59) 38.17779492 +1 18.31810464 +1 2.54391553 +1
+ H(ATOM 824 1HB LEU B 59) 36.07517674 +1 16.74762765 +1 2.38237485 +1
+ H(ATOM 825 2HB LEU B 59) 36.17131130 +1 17.04751140 +1 0.62529453 +1
+ H(ATOM 826 HG LEU B 59) 35.83393152 +1 19.45324474 +1 1.05198427 +1
+ H(ATOM 827 1HD1 LEU B 59) 33.90272244 +1 17.92461287 +1 0.51443994 +1
+ H(ATOM 828 2HD1 LEU B 59) 33.63275214 +1 17.68178682 +1 2.25697207 +1
+ H(ATOM 829 3HD1 LEU B 59) 33.40083847 +1 19.29278522 +1 1.53643972 +1
+ H(ATOM 830 1HD2 LEU B 59) 36.73834973 +1 19.58467338 +1 3.31339008 +1
+ H(ATOM 831 2HD2 LEU B 59) 35.10637167 +1 20.28809865 +1 3.21285564 +1
+ H(ATOM 832 3HD2 LEU B 59) 35.33828534 +1 18.67710025 +1 3.93338798 +1
+ N(ATOM 833 N THR B 60) 38.52800000 +1 15.92200000 +1 3.19400000 +1
+ C(ATOM 834 CA THR B 60) 38.85800000 +1 14.62900000 +1 3.71000000 +1
+ C(ATOM 835 C THR B 60) 37.66400000 +1 14.10700000 +1 4.49300000 +1
+ O(ATOM 836 O THR B 60) 36.80200000 +1 14.88700000 +1 4.94500000 +1
+ C(ATOM 837 CB THR B 60) 40.16200000 +1 14.75900000 +1 4.53600000 +1
+ O(ATOM 838 OG1 THR B 60) 41.12900000 +1 13.98500000 +1 3.86200000 +1
+ C(ATOM 839 CG2 THR B 60) 40.09000000 +1 14.31000000 +1 6.03200000 +1
+ H(ATOM 840 H THR B 60) 38.32533380 +1 16.59453245 +1 3.91975927 +1
+ H(ATOM 841 HA THR B 60) 39.02528581 +1 13.94388855 +1 2.87889366 +1
+ H(ATOM 842 HB THR B 60) 40.47740043 +1 15.80236621 +1 4.53908460 +1
+ H(ATOM 843 HG1 THR B 60) 41.30386754 +1 14.13945988 +1 2.89988593 +1
+ H(ATOM 844 1HG2 THR B 60) 41.06418694 +1 14.44968714 +1 6.50055875 +1
+ H(ATOM 845 2HG2 THR B 60) 39.34554175 +1 14.90954253 +1 6.55586130 +1
+ H(ATOM 846 3HG2 THR B 60) 39.81007899 +1 13.25776546 +1 6.08246476 +1
+ N(ATOM 847 N VAL B 61) 37.57400000 +1 12.78200000 +1 4.59900000 +1
+ C(ATOM 848 CA VAL B 61) 36.44700000 +1 12.14300000 +1 5.23700000 +1
+ C(ATOM 849 C VAL B 61) 36.91200000 +1 10.93400000 +1 6.04100000 +1
+ O(ATOM 850 O VAL B 61) 37.97000000 +1 10.39600000 +1 5.76300000 +1
+ C(ATOM 851 CB VAL B 61) 35.44200000 +1 11.78000000 +1 4.12700000 +1
+ C(ATOM 852 CG1 VAL B 61) 34.91000000 +1 10.37700000 +1 4.28800000 +1
+ C(ATOM 853 CG2 VAL B 61) 34.41200000 +1 12.84500000 +1 4.02100000 +1
+ H(ATOM 854 H VAL B 61) 38.30689974 +1 12.19471966 +1 4.22743605 +1
+ H(ATOM 855 HA VAL B 61) 36.00612506 +1 12.84374330 +1 5.94600501 +1
+ H(ATOM 856 HB VAL B 61) 35.91207893 +1 11.75890130 +1 3.14380081 +1
+ H(ATOM 857 1HG1 VAL B 61) 35.74353106 +1 9.67790845 +1 4.35580098 +1
+ H(ATOM 858 2HG1 VAL B 61) 34.31110750 +1 10.31757224 +1 5.19678826 +1
+ H(ATOM 859 3HG1 VAL B 61) 34.29110349 +1 10.12214730 +1 3.42769935 +1
+ H(ATOM 860 1HG2 VAL B 61) 34.90042668 +1 13.81293339 +1 3.90855296 +1
+ H(ATOM 861 2HG2 VAL B 61) 33.77986851 +1 12.65407880 +1 3.15378672 +1
+ H(ATOM 862 3HG2 VAL B 61) 33.79987252 +1 12.84950373 +1 4.92287564 +1
+ N(ATOM 863 N ASP B 62) 36.14000000 +1 10.52800000 +1 7.05200000 +1
+ C(ATOM 864 CA ASP B 62) 36.46600000 +1 9.36800000 +1 7.90500000 +1
+ C(ATOM 865 C ASP B 62) 35.99900000 +1 8.05300000 +1 7.31500000 +1
+ O(ATOM 866 O ASP B 62) 36.68200000 +1 7.02500000 +1 7.43400000 +1
+ C(ATOM 867 CB ASP B 62) 35.81500000 +1 9.50300000 +1 9.27600000 +1
+ C(ATOM 868 CG ASP B 62) 36.36700000 +1 8.50800000 +1 10.30400000 +1
+ O(ATOM 869 OD1 ASP B 62) 37.37700000 +1 8.81100000 +1 10.96400000 +1
+ O(ATOM 870 OD2 ASP B 62) 35.76400000 +1 7.43000000 +1 10.46300000 +1
+ H(ATOM 871 H ASP B 62) 35.28506554 +1 11.02198554 +1 7.26452140 +1
+ H(ATOM 872 HA ASP B 62) 37.55454341 +1 9.38307678 +1 7.95927640 +1
+ H(ATOM 873 1HB ASP B 62) 35.99199517 +1 10.50941708 +1 9.65533807 +1
+ H(ATOM 874 2HB ASP B 62) 34.74394785 +1 9.32523262 +1 9.17932502 +1
+ H(ATOM 875 HD2 ASP B 62) 36.21322988 +1 6.88838857 +1 11.17352767 +1
+ N(ATOM 876 N ALA B 63) 34.80300000 +1 8.08800000 +1 6.74100000 +1
+ C(ATOM 877 CA ALA B 63) 34.20500000 +1 6.93000000 +1 6.11500000 +1
+ C(ATOM 878 C ALA B 63) 33.44000000 +1 7.37300000 +1 4.86200000 +1
+ O(ATOM 879 O ALA B 63) 32.85000000 +1 8.47300000 +1 4.82200000 +1
+ C(ATOM 880 CB ALA B 63) 33.28800000 +1 6.19700000 +1 7.12800000 +1
+ H(ATOM 881 H ALA B 63) 34.27303948 +1 8.94772285 +1 6.73011551 +1
+ H(ATOM 882 HA ALA B 63) 35.02476198 +1 6.27358543 +1 5.82309214 +1
+ H(ATOM 883 1HB ALA B 63) 33.87236037 +1 5.90167361 +1 7.99943863 +1
+ H(ATOM 884 2HB ALA B 63) 32.48384479 +1 6.86395635 +1 7.43881124 +1
+ H(ATOM 885 3HB ALA B 63) 32.86318450 +1 5.31010354 +1 6.65784422 +1
+ N(ATOM 886 N LEU B 64) 33.51400000 +1 6.53600000 +1 3.81800000 +1
+ C(ATOM 887 CA LEU B 64) 32.64500000 +1 6.63100000 +1 2.67300000 +1
+ C(ATOM 888 C LEU B 64) 31.87100000 +1 5.32600000 +1 2.61400000 +1
+ O(ATOM 889 O LEU B 64) 32.43400000 +1 4.25000000 +1 2.81600000 +1
+ C(ATOM 890 CB LEU B 64) 33.42600000 +1 6.76000000 +1 1.35800000 +1
+ C(ATOM 891 CG LEU B 64) 33.93400000 +1 8.10200000 +1 0.89300000 +1
+ C(ATOM 892 CD1 LEU B 64) 34.59600000 +1 7.94800000 +1 -0.50600000 +1
+ C(ATOM 893 CD2 LEU B 64) 32.90100000 +1 9.16100000 +1 0.90800000 +1
+ H(ATOM 894 H LEU B 64) 34.20242389 +1 5.79699806 +1 3.81102319 +1
+ H(ATOM 895 HA LEU B 64) 32.03313147 +1 7.51876815 +1 2.83295193 +1
+ H(ATOM 896 1HB LEU B 64) 32.74423459 +1 6.35928144 +1 0.60785297 +1
+ H(ATOM 897 2HB LEU B 64) 34.27257621 +1 6.08597219 +1 1.48874872 +1
+ H(ATOM 898 HG LEU B 64) 34.64651764 +1 8.45623232 +1 1.63794166 +1
+ H(ATOM 899 1HD1 LEU B 64) 35.34727725 +1 7.15919784 +1 -0.46761185 +1
+ H(ATOM 900 2HD1 LEU B 64) 33.83458805 +1 7.68907357 +1 -1.24173701 +1
+ H(ATOM 901 3HD1 LEU B 64) 35.07006433 +1 8.88780539 +1 -0.78907040 +1
+ H(ATOM 902 1HD2 LEU B 64) 32.46725410 +1 9.23136282 +1 1.90550367 +1
+ H(ATOM 903 2HD2 LEU B 64) 33.35507637 +1 10.11529705 +1 0.64110715 +1
+ H(ATOM 904 3HD2 LEU B 64) 32.11960009 +1 8.91656523 +1 0.18844053 +1
+ N(ATOM 905 N HIS B 65) 30.61200000 +1 5.41400000 +1 2.25000000 +1
+ C(ATOM 906 CA HIS B 65) 29.75400000 +1 4.25900000 +1 2.23900000 +1
+ C(ATOM 907 C HIS B 65) 29.42500000 +1 3.98900000 +1 0.79000000 +1
+ O(ATOM 908 O HIS B 65) 29.11000000 +1 4.91600000 +1 0.07300000 +1
+ C(ATOM 909 CB HIS B 65) 28.52400000 +1 4.50700000 +1 3.10000000 +1
+ C(ATOM 910 CG HIS B 65) 28.89200000 +1 4.73000000 +1 4.53100000 +1
+ N(ATOM 911 ND1 HIS B 65) 29.17100000 +1 5.98400000 +1 5.03300000 +1
+ C(ATOM 912 CD2 HIS B 65) 29.22500000 +1 3.85300000 +1 5.50500000 +1
+ N(ATOM 913 NE2 HIS B 65) 29.62900000 +1 4.59300000 +1 6.59400000 +1
+ C(ATOM 914 CE1 HIS B 65) 29.60100000 +1 5.87500000 +1 6.27600000 +1
+ H(ATOM 915 H HIS B 65) 30.19789897 +1 6.37605129 +1 1.94820925 +1
+ H(ATOM 916 HA HIS B 65) 30.28026835 +1 3.40841220 +1 2.67217666 +1
+ H(ATOM 917 1HB HIS B 65) 27.87001626 +1 3.63755749 +1 3.03310462 +1
+ H(ATOM 918 2HB HIS B 65) 28.00748070 +1 5.39039296 +1 2.72460062 +1
+ H(ATOM 919 HD1 HIS B 65) 29.05287011 +1 6.91803471 +1 4.48370547 +1
+ H(ATOM 920 HD2 HIS B 65) 29.14087298 +1 2.78119913 +1 5.32537387 +1
+ H(ATOM 921 HE1 HIS B 65) 29.85912139 +1 6.76893451 +1 6.84376266 +1
+ N(ATOM 922 N LYS B 66) 29.51800000 +1 2.72100000 +1 0.38700000 +1
+ C(ATOM 923 CA LYS B 66) 29.00300000 +1 2.30600000 +1 -0.94600000 +1
+ C(ATOM 924 C LYS B 66) 27.49300000 +1 2.51700000 +1 -0.98300000 +1
+ O(ATOM 925 O LYS B 66) 26.75300000 +1 2.01800000 +1 -0.10200000 +1
+ C(ATOM 926 CB LYS B 66) 29.22100000 +1 0.83100000 +1 -1.16200000 +1
+ C(ATOM 927 CG LYS B 66) 30.62400000 +1 0.31000000 +1 -1.28700000 +1
+ C(ATOM 928 CD LYS B 66) 30.51800000 +1 -1.07000000 +1 -1.97800000 +1
+ C(ATOM 929 CE LYS B 66) 31.78500000 +1 -1.95400000 +1 -1.88100000 +1
+ N(ATOM 930 NZ LYS B 66) 31.69300000 +1 -3.09900000 +1 -2.87500000 +1
+ H(ATOM 931 H LYS B 66) 29.94186827 +1 2.02958111 +1 0.98897641 +1
+ H(ATOM 932 HA LYS B 66) 29.53961988 +1 2.89234527 +1 -1.69188091 +1
+ H(ATOM 933 1HB LYS B 66) 28.67415859 +1 0.60072466 +1 -2.07635099 +1
+ H(ATOM 934 2HB LYS B 66) 28.73903996 +1 0.35163775 +1 -0.30992820 +1
+ H(ATOM 935 1HG LYS B 66) 31.20926968 +1 1.00702879 +1 -1.88675850 +1
+ H(ATOM 936 2HG LYS B 66) 31.05907270 +1 0.21986417 +1 -0.29166725 +1
+ H(ATOM 937 1HD LYS B 66) 29.70434605 +1 -1.63378857 +1 -1.52169999 +1
+ H(ATOM 938 2HD LYS B 66) 30.31774382 +1 -0.92112831 +1 -3.03905357 +1
+ H(ATOM 939 1HE LYS B 66) 32.66054189 +1 -1.34531234 +1 -2.10688876 +1
+ H(ATOM 940 2HE LYS B 66) 31.86160527 +1 -2.35469689 +1 -0.87022127 +1
+ H(ATOM 941 1HZ LYS B 66) 32.46924781 +1 -3.03907681 +1 -3.51838834 +1
+ H(ATOM 942 2HZ LYS B 66) 31.72894874 +1 -3.97437809 +1 -2.37248544 +1
+ N(ATOM 943 N VAL B 67) 26.99000000 +1 3.27900000 +1 -1.94500000 +1
+ C(ATOM 944 CA VAL B 67) 25.54500000 +1 3.42500000 +1 -2.09100000 +1
+ C(ATOM 945 C VAL B 67) 24.98500000 +1 3.02700000 +1 -3.44200000 +1
+ O(ATOM 946 O VAL B 67) 23.78800000 +1 2.67600000 +1 -3.53500000 +1
+ C(ATOM 947 CB VAL B 67) 25.04600000 +1 4.83600000 +1 -1.76400000 +1
+ C(ATOM 948 CG1 VAL B 67) 25.30100000 +1 5.20500000 +1 -0.20500000 +1
+ C(ATOM 949 CG2 VAL B 67) 25.62300000 +1 5.81900000 +1 -2.74600000 +1
+ H(ATOM 950 H VAL B 67) 27.60767781 +1 3.76211676 +1 -2.58153148 +1
+ H(ATOM 951 HA VAL B 67) 25.21957445 +1 2.69405712 +1 -1.35078333 +1
+ H(ATOM 952 HB VAL B 67) 23.97574832 +1 4.88344166 +1 -1.96502398 +1
+ H(ATOM 953 1HG1 VAL B 67) 24.84978593 +1 4.44073086 +1 0.42777054 +1
+ H(ATOM 954 2HG1 VAL B 67) 26.37299819 +1 5.24943322 +1 -0.01278770 +1
+ H(ATOM 955 3HG1 VAL B 67) 24.85155290 +1 6.17277067 +1 0.01752470 +1
+ H(ATOM 956 1HG2 VAL B 67) 25.40295882 +1 5.48976207 +1 -3.76152167 +1
+ H(ATOM 957 2HG2 VAL B 67) 25.18131323 +1 6.80137439 +1 -2.57880742 +1
+ H(ATOM 958 3HG2 VAL B 67) 26.70275852 +1 5.87803694 +1 -2.60911982 +1
+ N(ATOM 959 N GLY B 68) 25.79300000 +1 3.05300000 +1 -4.50300000 +1
+ C(ATOM 960 CA GLY B 68) 25.25900000 +1 2.62700000 +1 -5.79800000 +1
+ C(ATOM 961 C GLY B 68) 26.27100000 +1 2.36400000 +1 -6.87400000 +1
+ O(ATOM 962 O GLY B 68) 27.46700000 +1 2.66200000 +1 -6.70600000 +1
+ H(ATOM 963 H GLY B 68) 26.74936686 +1 3.36164634 +1 -4.40200559 +1
+ H(ATOM 964 1HA GLY B 68) 24.58717234 +1 3.41909765 +1 -6.12864920 +1
+ H(ATOM 965 2HA GLY B 68) 24.69372342 +1 1.71385695 +1 -5.61163433 +1
+ N(ATOM 966 N GLN B 69) 25.80700000 +1 1.75700000 +1 -7.95100000 +1
+ C(ATOM 967 CA GLN B 69) 26.60900000 +1 1.65300000 +1 -9.15800000 +1
+ C(ATOM 968 C GLN B 69) 25.72500000 +1 2.03400000 +1 -10.32000000 +1
+ O(ATOM 969 O GLN B 69) 24.58700000 +1 1.54300000 +1 -10.42000000 +1
+ C(ATOM 970 CB GLN B 69) 27.14800000 +1 0.26600000 +1 -9.31800000 +1
+ C(ATOM 971 CG GLN B 69) 27.75800000 +1 -0.01300000 +1 -10.70000000 +1
+ C(ATOM 972 CD GLN B 69) 28.14500000 +1 -1.47000000 +1 -10.89300000 +1
+ O(ATOM 973 OE1 GLN B 69) 27.29600000 +1 -2.35900000 +1 -10.79300000 +1
+ N(ATOM 974 NE2 GLN B 69) 29.41600000 +1 -1.72500000 +1 -11.16000000 +1
+ H(ATOM 975 H GLN B 69) 24.88027837 +1 1.35544554 +1 -7.94459449 +1
+ H(ATOM 976 HA GLN B 69) 27.46315322 +1 2.32470550 +1 -9.07236127 +1
+ H(ATOM 977 1HB GLN B 69) 27.93043680 +1 0.10167933 +1 -8.57712796 +1
+ H(ATOM 978 2HB GLN B 69) 26.33865733 +1 -0.44866730 +1 -9.16861766 +1
+ H(ATOM 979 1HG GLN B 69) 28.64772221 +1 0.60760346 +1 -10.80651633 +1
+ H(ATOM 980 2HG GLN B 69) 27.02091223 +1 0.26135679 +1 -11.45467210 +1
+ H(ATOM 981 1HE2 GLN B 69) 29.79098119 +1 -2.32090716 +1 -10.43585653 +1
+ H(ATOM 982 2HE2 GLN B 69) 29.47723234 +1 -2.18981930 +1 -12.05459131 +1
+ N(ATOM 983 N ILE B 70) 26.24700000 +1 2.91300000 +1 -11.19700000 +1
+ C(ATOM 984 CA ILE B 70) 25.49800000 +1 3.31200000 +1 -12.38000000 +1
+ C(ATOM 985 C ILE B 70) 26.40100000 +1 3.15300000 +1 -13.56000000 +1
+ O(ATOM 986 O ILE B 70) 27.53800000 +1 3.63500000 +1 -13.54300000 +1
+ C(ATOM 987 CB ILE B 70) 25.03100000 +1 4.81500000 +1 -12.33500000 +1
+ C(ATOM 988 CG1 ILE B 70) 24.34600000 +1 5.13400000 +1 -10.99200000 +1
+ C(ATOM 989 CG2 ILE B 70) 24.02800000 +1 5.04300000 +1 -13.51100000 +1
+ C(ATOM 990 CD1 ILE B 70) 24.20900000 +1 6.65800000 +1 -10.75100000 +1
+ H(ATOM 991 H ILE B 70) 27.16550832 +1 3.30127621 +1 -11.03673753 +1
+ H(ATOM 992 HA ILE B 70) 24.64622862 +1 2.63273928 +1 -12.41450213 +1
+ H(ATOM 993 HB ILE B 70) 25.88658842 +1 5.48489560 +1 -12.42048877 +1
+ H(ATOM 994 1HG1 ILE B 70) 23.34800901 +1 4.69569777 +1 -10.98973428 +1
+ H(ATOM 995 2HG1 ILE B 70) 24.93959397 +1 4.71097328 +1 -10.18157135 +1
+ H(ATOM 996 1HG2 ILE B 70) 24.51943349 +1 4.81547745 +1 -14.45695275 +1
+ H(ATOM 997 2HG2 ILE B 70) 23.16454066 +1 4.39002689 +1 -13.38386195 +1
+ H(ATOM 998 3HG2 ILE B 70) 23.70027037 +1 6.08256270 +1 -13.51263639 +1
+ H(ATOM 999 1HD1 ILE B 70) 23.72048903 +1 6.83176228 +1 -9.79221759 +1
+ H(ATOM 1000 2HD1 ILE B 70) 25.19856568 +1 7.11493595 +1 -10.74267473 +1
+ H(ATOM 1001 3HD1 ILE B 70) 23.61154166 +1 7.09970421 +1 -11.54852173 +1
+ N(ATOM 1002 N VAL B 71) 25.93100000 +1 2.39100000 +1 -14.51500000 +1
+ C(ATOM 1003 CA VAL B 71) 26.65200000 +1 2.17700000 +1 -15.76600000 +1
+ C(ATOM 1004 C VAL B 71) 26.04600000 +1 3.12500000 +1 -16.76300000 +1
+ O(ATOM 1005 O VAL B 71) 24.80300000 +1 3.16400000 +1 -16.92700000 +1
+ C(ATOM 1006 CB VAL B 71) 26.56600000 +1 0.74700000 +1 -16.21600000 +1
+ C(ATOM 1007 CG1 VAL B 71) 27.18700000 +1 0.61000000 +1 -17.60300000 +1
+ C(ATOM 1008 CG2 VAL B 71) 27.28000000 +1 -0.16700000 +1 -15.22500000 +1
+ H(ATOM 1009 H VAL B 71) 25.04100424 +1 1.92767469 +1 -14.39951317 +1
+ H(ATOM 1010 HA VAL B 71) 27.71309942 +1 2.37825594 +1 -15.61881282 +1
+ H(ATOM 1011 HB VAL B 71) 25.51352545 +1 0.46629074 +1 -16.25599551 +1
+ H(ATOM 1012 1HG1 VAL B 71) 26.66783572 +1 1.26772405 +1 -18.30011371 +1
+ H(ATOM 1013 2HG1 VAL B 71) 28.24037429 +1 0.88661040 +1 -17.55839848 +1
+ H(ATOM 1014 3HG1 VAL B 71) 27.09640877 +1 -0.42220203 +1 -17.94130785 +1
+ H(ATOM 1015 1HG2 VAL B 71) 26.82672911 +1 -0.05910910 +1 -14.23960411 +1
+ H(ATOM 1016 2HG2 VAL B 71) 27.18972954 +1 -1.20187862 +1 -15.55511738 +1
+ H(ATOM 1017 3HG2 VAL B 71) 28.33369506 +1 0.10693381 +1 -15.17220802 +1
+ N(ATOM 1018 N PHE B 72) 26.88600000 +1 3.88100000 +1 -17.44300000 +1
+ C(ATOM 1019 CA PHE B 72) 26.42700000 +1 4.81800000 +1 -18.53500000 +1
+ C(ATOM 1020 C PHE B 72) 26.94300000 +1 4.33200000 +1 -19.83900000 +1
+ O(ATOM 1021 O PHE B 72) 28.10400000 +1 4.03600000 +1 -19.92600000 +1
+ C(ATOM 1022 CB PHE B 72) 26.94000000 +1 6.21200000 +1 -18.35400000 +1
+ C(ATOM 1023 CG PHE B 72) 26.38900000 +1 6.89200000 +1 -17.14600000 +1
+ C(ATOM 1024 CD1 PHE B 72) 25.08500000 +1 7.40300000 +1 -17.17000000 +1
+ C(ATOM 1025 CD2 PHE B 72) 27.10800000 +1 6.89800000 +1 -15.95200000 +1
+ C(ATOM 1026 CE1 PHE B 72) 24.54100000 +1 7.95800000 +1 -16.07700000 +1
+ C(ATOM 1027 CE2 PHE B 72) 26.58600000 +1 7.51700000 +1 -14.84200000 +1
+ C(ATOM 1028 CZ PHE B 72) 25.29200000 +1 8.02900000 +1 -14.88600000 +1
+ H(ATOM 1029 H PHE B 72) 27.87482862 +1 3.84559458 +1 -17.24035644 +1
+ H(ATOM 1030 HA PHE B 72) 25.33744328 +1 4.83923464 +1 -18.51230090 +1
+ H(ATOM 1031 1HB PHE B 72) 26.66587882 +1 6.78499095 +1 -19.23979848 +1
+ H(ATOM 1032 2HB PHE B 72) 28.02520881 +1 6.15845042 +1 -18.26708459 +1
+ H(ATOM 1033 HD1 PHE B 72) 24.51098926 +1 7.34462641 +1 -18.09477251 +1
+ H(ATOM 1034 HD2 PHE B 72) 28.08259347 +1 6.41289694 +1 -15.89775444 +1
+ H(ATOM 1035 HE1 PHE B 72) 23.52473287 +1 8.35040337 +1 -16.11334157 +1
+ H(ATOM 1036 HE2 PHE B 72) 27.18412333 +1 7.60462787 +1 -13.93498851 +1
+ H(ATOM 1037 HZ PHE B 72) 24.85645138 +1 8.48659803 +1 -13.99774247 +1
+ N(ATOM 1038 N GLU B 73) 26.08200000 +1 4.29900000 +1 -20.85200000 +1
+ C(ATOM 1039 CA GLU B 73) 26.48700000 +1 3.98000000 +1 -22.20800000 +1
+ C(ATOM 1040 C GLU B 73) 26.16300000 +1 5.23400000 +1 -23.02400000 +1
+ O(ATOM 1041 O GLU B 73) 25.01800000 +1 5.67300000 +1 -23.05400000 +1
+ C(ATOM 1042 CB GLU B 73) 25.68300000 +1 2.78200000 +1 -22.70200000 +1
+ C(ATOM 1043 CG GLU B 73) 26.00100000 +1 2.38000000 +1 -24.11200000 +1
+ C(ATOM 1044 CD GLU B 73) 25.56800000 +1 0.97900000 +1 -24.46100000 +1
+ O(ATOM 1045 OE1 GLU B 73) 24.93300000 +1 0.26400000 +1 -23.63500000 +1
+ O(ATOM 1046 OE2 GLU B 73) 25.89600000 +1 0.58700000 +1 -25.58900000 +1
+ H(ATOM 1047 H GLU B 73) 25.10542870 +1 4.50061483 +1 -20.69150094 +1
+ H(ATOM 1048 HA GLU B 73) 27.54533296 +1 3.72111229 +1 -22.23975689 +1
+ H(ATOM 1049 1HB GLU B 73) 24.62735832 +1 3.04579180 +1 -22.63769964 +1
+ H(ATOM 1050 2HB GLU B 73) 25.89821033 +1 1.94533684 +1 -22.03733522 +1
+ H(ATOM 1051 1HG GLU B 73) 25.49422273 +1 3.05920834 +1 -24.79753106 +1
+ H(ATOM 1052 2HG GLU B 73) 27.07911251 +1 2.43607635 +1 -24.26242892 +1
+ H(ATOM 1053 HE1 GLU B 73) 24.74849924 +1 -0.63512249 +1 -24.03191084 +1
+ N(ATOM 1054 N PHE B 74) 27.16300000 +1 5.80700000 +1 -23.66800000 +1
+ C(ATOM 1055 CA PHE B 74) 26.96400000 +1 6.90000000 +1 -24.64000000 +1
+ C(ATOM 1056 C PHE B 74) 27.03300000 +1 6.34400000 +1 -26.06300000 +1
+ O(ATOM 1057 O PHE B 74) 28.03500000 +1 5.73900000 +1 -26.42200000 +1
+ C(ATOM 1058 CB PHE B 74) 28.02900000 +1 7.97400000 +1 -24.38300000 +1
+ C(ATOM 1059 CG PHE B 74) 27.76600000 +1 8.77400000 +1 -23.11700000 +1
+ C(ATOM 1060 CD1 PHE B 74) 26.91100000 +1 9.87600000 +1 -23.14700000 +1
+ C(ATOM 1061 CD2 PHE B 74) 28.30300000 +1 8.38300000 +1 -21.90500000 +1
+ C(ATOM 1062 CE1 PHE B 74) 26.63700000 +1 10.59900000 +1 -22.00400000 +1
+ C(ATOM 1063 CE2 PHE B 74) 28.01400000 +1 9.07900000 +1 -20.73900000 +1
+ C(ATOM 1064 CZ PHE B 74) 27.18800000 +1 10.15700000 +1 -20.75900000 +1
+ H(ATOM 1065 H PHE B 74) 28.11119411 +1 5.50026872 +1 -23.50385420 +1
+ H(ATOM 1066 HA PHE B 74) 25.97196313 +1 7.32792288 +1 -24.49562254 +1
+ H(ATOM 1067 1HB PHE B 74) 28.03690317 +1 8.65230430 +1 -25.23619448 +1
+ H(ATOM 1068 2HB PHE B 74) 28.99498574 +1 7.47688648 +1 -24.29440145 +1
+ H(ATOM 1069 HD1 PHE B 74) 26.45644200 +1 10.16270665 +1 -24.09530181 +1
+ H(ATOM 1070 HD2 PHE B 74) 28.96344300 +1 7.51728829 +1 -21.85541909 +1
+ H(ATOM 1071 HE1 PHE B 74) 26.01085031 +1 11.48948749 +1 -22.05939484 +1
+ H(ATOM 1072 HE2 PHE B 74) 28.45894879 +1 8.75069262 +1 -19.79967320 +1
+ H(ATOM 1073 HZ PHE B 74) 26.94951660 +1 10.67813699 +1 -19.83183124 +1
+ N(ATOM 1074 N VAL B 75) 25.97400000 +1 6.53200000 +1 -26.86900000 +1
+ C(ATOM 1075 CA VAL B 75) 25.97500000 +1 6.03300000 +1 -28.25600000 +1
+ C(ATOM 1076 C VAL B 75) 27.21700000 +1 6.56100000 +1 -28.96200000 +1
+ O(ATOM 1077 O VAL B 75) 27.59800000 +1 7.71500000 +1 -28.77200000 +1
+ C(ATOM 1078 CB VAL B 75) 24.78200000 +1 6.52500000 +1 -29.07500000 +1
+ C(ATOM 1079 CG1 VAL B 75) 23.44000000 +1 6.19500000 +1 -28.41700000 +1
+ C(ATOM 1080 CG2 VAL B 75) 24.89300000 +1 8.01400000 +1 -29.29600000 +1
+ H(ATOM 1081 H VAL B 75) 25.15982665 +1 7.02218749 +1 -26.52703804 +1
+ H(ATOM 1082 HA VAL B 75) 25.94071453 +1 4.94800769 +1 -28.15742927 +1
+ H(ATOM 1083 HB VAL B 75) 24.81111514 +1 6.01395266 +1 -30.03733202 +1
+ H(ATOM 1084 1HG1 VAL B 75) 23.36694208 +1 5.11875898 +1 -28.26057808 +1
+ H(ATOM 1085 2HG1 VAL B 75) 23.37016535 +1 6.70719186 +1 -27.45737371 +1
+ H(ATOM 1086 3HG1 VAL B 75) 22.62722066 +1 6.52404787 +1 -29.06446988 +1
+ H(ATOM 1087 1HG2 VAL B 75) 25.85051924 +1 8.24138571 +1 -29.76456446 +1
+ H(ATOM 1088 2HG2 VAL B 75) 24.08284693 +1 8.34636996 +1 -29.94506256 +1
+ H(ATOM 1089 3HG2 VAL B 75) 24.82579161 +1 8.52951394 +1 -28.33796638 +1
+ N(ATOM 1090 N GLY B 76) 27.87500000 +1 5.69000000 +1 -29.72200000 +1
+ C(ATOM 1091 CA GLY B 76) 29.05100000 +1 6.06300000 +1 -30.49100000 +1
+ C(ATOM 1092 C GLY B 76) 30.35400000 +1 6.04600000 +1 -29.72000000 +1
+ O(ATOM 1093 O GLY B 76) 31.39000000 +1 6.41000000 +1 -30.25000000 +1
+ H(ATOM 1094 H GLY B 76) 27.56128105 +1 4.73165959 +1 -29.77913220 +1
+ H(ATOM 1095 1HA GLY B 76) 28.87540330 +1 7.07018977 +1 -30.86893459 +1
+ H(ATOM 1096 2HA GLY B 76) 29.12119735 +1 5.36115239 +1 -31.32201279 +1
+ N(ATOM 1097 N GLU B 77) 30.28600000 +1 5.67900000 +1 -28.44600000 +1
+ C(ATOM 1098 CA GLU B 77) 31.48700000 +1 5.46200000 +1 -27.60900000 +1
+ C(ATOM 1099 C GLU B 77) 31.41900000 +1 4.01900000 +1 -27.16200000 +1
+ O(ATOM 1100 O GLU B 77) 30.39900000 +1 3.57400000 +1 -26.63100000 +1
+ C(ATOM 1101 CB GLU B 77) 31.51000000 +1 6.36700000 +1 -26.39800000 +1
+ C(ATOM 1102 CG GLU B 77) 31.55300000 +1 7.84800000 +1 -26.64100000 +1
+ C(ATOM 1103 CD GLU B 77) 31.54300000 +1 8.60100000 +1 -25.27800000 +1
+ O(ATOM 1104 OE1 GLU B 77) 32.15000000 +1 8.08100000 +1 -24.32600000 +1
+ O(ATOM 1105 OE2 GLU B 77) 30.92500000 +1 9.68100000 +1 -25.13100000 +1
+ H(ATOM 1106 H GLU B 77) 29.38674693 +1 5.53613627 +1 -28.00892578 +1
+ H(ATOM 1107 HA GLU B 77) 32.37682386 +1 5.69124034 +1 -28.19531251 +1
+ H(ATOM 1108 1HB GLU B 77) 32.39317041 +1 6.07480802 +1 -25.82990328 +1
+ H(ATOM 1109 2HB GLU B 77) 30.60882922 +1 6.12590983 +1 -25.83420327 +1
+ H(ATOM 1110 1HG GLU B 77) 32.46396900 +1 8.09160954 +1 -27.18770822 +1
+ H(ATOM 1111 2HG GLU B 77) 30.67988143 +1 8.13713510 +1 -27.22594859 +1
+ H(ATOM 1112 HE2 GLU B 77) 31.01439654 +1 10.00055243 +1 -24.18765780 +1
+ N(ATOM 1113 N PRO B 78) 32.46600000 +1 3.24800000 +1 -27.42000000 +1
+ C(ATOM 1114 CA PRO B 78) 32.35500000 +1 1.81300000 +1 -27.08100000 +1
+ C(ATOM 1115 C PRO B 78) 32.67000000 +1 1.49600000 +1 -25.60600000 +1
+ O(ATOM 1116 O PRO B 78) 32.24500000 +1 0.45300000 +1 -25.07000000 +1
+ C(ATOM 1117 CD PRO B 78) 33.68200000 +1 3.56500000 +1 -28.19300000 +1
+ C(ATOM 1118 CB PRO B 78) 33.35500000 +1 1.14300000 +1 -28.04600000 +1
+ C(ATOM 1119 CG PRO B 78) 34.40400000 +1 2.21700000 +1 -28.31300000 +1
+ H(ATOM 1120 HA PRO B 78) 31.32185006 +1 1.48841994 +1 -27.20489105 +1
+ H(ATOM 1121 1HD PRO B 78) 34.33129532 +1 4.27040777 +1 -27.67442940 +1
+ H(ATOM 1122 2HD PRO B 78) 33.45367598 +1 3.93547474 +1 -29.19235810 +1
+ H(ATOM 1123 1HB PRO B 78) 32.88829045 +1 0.86041891 +1 -28.98962605 +1
+ H(ATOM 1124 2HB PRO B 78) 33.84059691 +1 0.27641519 +1 -27.59730589 +1
+ H(ATOM 1125 1HG PRO B 78) 35.19927070 +1 2.12806870 +1 -27.57290829 +1
+ H(ATOM 1126 2HG PRO B 78) 34.81050368 +1 2.07486413 +1 -29.31432520 +1
+ N(ATOM 1127 N GLU B 79) 33.39100000 +1 2.39900000 +1 -24.96100000 +1
+ C(ATOM 1128 CA GLU B 79) 33.64600000 +1 2.32500000 +1 -23.51100000 +1
+ C(ATOM 1129 C GLU B 79) 32.44200000 +1 2.71900000 +1 -22.58700000 +1
+ O(ATOM 1130 O GLU B 79) 32.02200000 +1 3.85300000 +1 -22.52300000 +1
+ C(ATOM 1131 CB GLU B 79) 34.86500000 +1 3.22100000 +1 -23.20100000 +1
+ C(ATOM 1132 CG GLU B 79) 35.35500000 +1 3.19700000 +1 -21.83900000 +1
+ C(ATOM 1133 CD GLU B 79) 36.85200000 +1 3.50400000 +1 -21.73900000 +1
+ O(ATOM 1134 OE1 GLU B 79) 37.66100000 +1 2.57900000 +1 -21.97200000 +1
+ O(ATOM 1135 OE2 GLU B 79) 37.20600000 +1 4.67500000 +1 -21.37900000 +1
+ H(ATOM 1136 H GLU B 79) 33.79172838 +1 3.17808127 +1 -25.46354267 +1
+ H(ATOM 1137 HA GLU B 79) 33.83263104 +1 1.26431360 +1 -23.34303207 +1
+ H(ATOM 1138 1HB GLU B 79) 34.56464660 +1 4.23824293 +1 -23.45220642 +1
+ H(ATOM 1139 2HB GLU B 79) 35.66022790 +1 2.89228959 +1 -23.87007552 +1
+ H(ATOM 1140 1HG GLU B 79) 34.81819813 +1 3.94498532 +1 -21.25550903 +1
+ H(ATOM 1141 2HG GLU B 79) 35.18575176 +1 2.20576773 +1 -21.41838899 +1
+ H(ATOM 1142 HE2 GLU B 79) 38.20270315 +1 4.72700140 +1 -21.31672088 +1
+ N(ATOM 1143 N LEU B 80) 31.93800000 +1 1.76200000 +1 -21.83600000 +1
+ C(ATOM 1144 CA LEU B 80) 30.99300000 +1 2.08800000 +1 -20.76700000 +1
+ C(ATOM 1145 C LEU B 80) 31.71800000 +1 2.78900000 +1 -19.58500000 +1
+ O(ATOM 1146 O LEU B 80) 32.87700000 +1 2.45200000 +1 -19.22600000 +1
+ C(ATOM 1147 CB LEU B 80) 30.34500000 +1 0.82200000 +1 -20.25200000 +1
+ C(ATOM 1148 CG LEU B 80) 29.56900000 +1 -0.12500000 +1 -21.18500000 +1
+ C(ATOM 1149 CD1 LEU B 80) 29.21200000 +1 -1.38700000 +1 -20.40000000 +1
+ C(ATOM 1150 CD2 LEU B 80) 28.27700000 +1 0.55400000 +1 -21.70500000 +1
+ H(ATOM 1151 H LEU B 80) 32.20340390 +1 0.80091300 +1 -21.99715999 +1
+ H(ATOM 1152 HA LEU B 80) 30.24748319 +1 2.73795644 +1 -21.22510622 +1
+ H(ATOM 1153 1HB LEU B 80) 31.11349685 +1 0.17947261 +1 -19.82226619 +1
+ H(ATOM 1154 2HB LEU B 80) 29.61067400 +1 1.08377254 +1 -19.49019920 +1
+ H(ATOM 1155 HG LEU B 80) 30.19241711 +1 -0.38493566 +1 -22.04050252 +1
+ H(ATOM 1156 1HD1 LEU B 80) 30.12475959 +1 -1.85958626 +1 -20.03718853 +1
+ H(ATOM 1157 2HD1 LEU B 80) 28.57909958 +1 -1.12133033 +1 -19.55326705 +1
+ H(ATOM 1158 3HD1 LEU B 80) 28.67755821 +1 -2.08003652 +1 -21.04974792 +1
+ H(ATOM 1159 1HD2 LEU B 80) 28.53842014 +1 1.45275037 +1 -22.26357612 +1
+ H(ATOM 1160 2HD2 LEU B 80) 27.74106556 +1 -0.13589388 +1 -22.35685943 +1
+ H(ATOM 1161 3HD2 LEU B 80) 27.64260693 +1 0.82281231 +1 -20.86037856 +1
+ N(ATOM 1162 N MET B 81) 30.98200000 +1 3.66600000 +1 -18.93700000 +1
+ C(ATOM 1163 CA MET B 81) 31.38200000 +1 4.32700000 +1 -17.69800000 +1
+ C(ATOM 1164 C MET B 81) 30.72100000 +1 3.58700000 +1 -16.50600000 +1
+ O(ATOM 1165 O MET B 81) 29.50100000 +1 3.53800000 +1 -16.38100000 +1
+ C(ATOM 1166 CB MET B 81) 30.95600000 +1 5.78100000 +1 -17.72700000 +1
+ C(ATOM 1167 CG MET B 81) 31.54100000 +1 6.54400000 +1 -18.85800000 +1
+ S(ATOM 1168 SD MET B 81) 30.99900000 +1 8.25900000 +1 -18.84100000 +1
+ C(ATOM 1169 CE MET B 81) 32.07300000 +1 8.95100000 +1 -17.56800000 +1
+ H(ATOM 1170 H MET B 81) 30.07232695 +1 3.92297794 +1 -19.29274890 +1
+ H(ATOM 1171 HA MET B 81) 32.46989015 +1 4.28822517 +1 -17.64239835 +1
+ H(ATOM 1172 1HB MET B 81) 31.27181340 +1 6.23834632 +1 -16.78934536 +1
+ H(ATOM 1173 2HB MET B 81) 29.86916375 +1 5.80711862 +1 -17.80577045 +1
+ H(ATOM 1174 1HG MET B 81) 32.62781222 +1 6.51885870 +1 -18.77858265 +1
+ H(ATOM 1175 2HG MET B 81) 31.22613143 +1 6.08596009 +1 -19.79563384 +1
+ H(ATOM 1176 1HE MET B 81) 31.85334308 +1 10.01145649 +1 -17.44437614 +1
+ H(ATOM 1177 2HE MET B 81) 31.90023129 +1 8.43185821 +1 -16.62526845 +1
+ H(ATOM 1178 3HE MET B 81) 33.11450455 +1 8.82790002 +1 -17.86500955 +1
+ N(ATOM 1179 N ASP B 82) 31.54800000 +1 2.92800000 +1 -15.71500000 +1
+ C(ATOM 1180 CA ASP B 82) 31.10000000 +1 2.09100000 +1 -14.61200000 +1
+ C(ATOM 1181 C ASP B 82) 31.36400000 +1 2.96200000 +1 -13.36200000 +1
+ O(ATOM 1182 O ASP B 82) 32.48900000 +1 2.95600000 +1 -12.85100000 +1
+ C(ATOM 1183 CB ASP B 82) 31.89900000 +1 0.81200000 +1 -14.59600000 +1
+ C(ATOM 1184 CG ASP B 82) 31.57600000 +1 -0.08500000 +1 -13.36600000 +1
+ O(ATOM 1185 OD1 ASP B 82) 30.71200000 +1 0.27600000 +1 -12.55000000 +1
+ O(ATOM 1186 OD2 ASP B 82) 32.14800000 +1 -1.16500000 +1 -13.27300000 +1
+ H(ATOM 1187 H ASP B 82) 32.54526854 +1 2.99138489 +1 -15.86175764 +1
+ H(ATOM 1188 HA ASP B 82) 30.05704358 +1 1.79488597 +1 -14.72450953 +1
+ H(ATOM 1189 1HB ASP B 82) 31.67471268 +1 0.24215885 +1 -15.49770741 +1
+ H(ATOM 1190 2HB ASP B 82) 32.96064182 +1 1.05714703 +1 -14.56567529 +1
+ H(ATOM 1191 HD1 ASP B 82) 30.58206255 +1 -0.43057756 +1 -11.85439637 +1
+ N(ATOM 1192 N VAL B 83) 30.30000000 +1 3.67500000 +1 -12.91100000 +1
+ C(ATOM 1193 CA VAL B 83) 30.37000000 +1 4.70000000 +1 -11.90200000 +1
+ C(ATOM 1194 C VAL B 83) 30.02900000 +1 4.08800000 +1 -10.55800000 +1
+ O(ATOM 1195 O VAL B 83) 28.86100000 +1 3.73400000 +1 -10.33100000 +1
+ C(ATOM 1196 CB VAL B 83) 29.47600000 +1 5.93600000 +1 -12.19500000 +1
+ C(ATOM 1197 CG1 VAL B 83) 29.67300000 +1 7.06400000 +1 -11.06800000 +1
+ C(ATOM 1198 CG2 VAL B 83) 29.80500000 +1 6.52000000 +1 -13.61600000 +1
+ H(ATOM 1199 H VAL B 83) 29.37914166 +1 3.50072187 +1 -13.28749309 +1
+ H(ATOM 1200 HA VAL B 83) 31.41142718 +1 5.02000942 +1 -11.93551720 +1
+ H(ATOM 1201 HB VAL B 83) 28.44251915 +1 5.58956558 +1 -12.19427220 +1
+ H(ATOM 1202 1HG1 VAL B 83) 29.44129014 +1 6.64404399 +1 -10.08920099 +1
+ H(ATOM 1203 2HG1 VAL B 83) 30.70592651 +1 7.41191648 +1 -11.07881372 +1
+ H(ATOM 1204 3HG1 VAL B 83) 29.00543417 +1 7.90130922 +1 -11.27139403 +1
+ H(ATOM 1205 1HG2 VAL B 83) 29.66686270 +1 5.74381933 +1 -14.36870290 +1
+ H(ATOM 1206 2HG2 VAL B 83) 29.13794530 +1 7.35536338 +1 -13.82885217 +1
+ H(ATOM 1207 3HG2 VAL B 83) 30.83843764 +1 6.86597064 +1 -13.63627185 +1
+ N(ATOM 1208 N HIS B 84) 31.01600000 +1 4.05500000 +1 -9.65400000 +1
+ C(ATOM 1209 CA HIS B 84) 30.76500000 +1 3.68300000 +1 -8.25200000 +1
+ C(ATOM 1210 C HIS B 84) 30.44600000 +1 4.92600000 +1 -7.39600000 +1
+ O(ATOM 1211 O HIS B 84) 31.23500000 +1 5.88400000 +1 -7.32400000 +1
+ C(ATOM 1212 CB HIS B 84) 31.98900000 +1 2.89000000 +1 -7.66700000 +1
+ C(ATOM 1213 CG HIS B 84) 32.15800000 +1 1.51400000 +1 -8.23900000 +1
+ N(ATOM 1214 ND1 HIS B 84) 32.31400000 +1 1.27800000 +1 -9.59600000 +1
+ C(ATOM 1215 CD2 HIS B 84) 32.12000000 +1 0.29300000 +1 -7.64700000 +1
+ N(ATOM 1216 NE2 HIS B 84) 32.24900000 +1 -0.64600000 +1 -8.64200000 +1
+ C(ATOM 1217 CE1 HIS B 84) 32.40300000 +1 -0.02400000 +1 -9.79900000 +1
+ H(ATOM 1218 H HIS B 84) 32.03439198 +1 4.30726273 +1 -9.94953560 +1
+ H(ATOM 1219 HA HIS B 84) 29.87701814 +1 3.05158037 +1 -8.28195787 +1
+ H(ATOM 1220 1HB HIS B 84) 31.84051769 +1 2.81085720 +1 -6.59006480 +1
+ H(ATOM 1221 2HB HIS B 84) 32.88511917 +1 3.47402139 +1 -7.87673662 +1
+ H(ATOM 1222 HD1 HIS B 84) 32.35636658 +1 2.04373491 +1 -10.37056770 +1
+ H(ATOM 1223 HD2 HIS B 84) 32.00377081 +1 0.21480127 +1 -6.56603944 +1
+ H(ATOM 1224 HE1 HIS B 84) 32.57737795 +1 -0.40822473 +1 -10.80401925 +1
+ N(ATOM 1225 N VAL B 85) 29.25200000 +1 4.92200000 +1 -6.79800000 +1
+ C(ATOM 1226 CA VAL B 85) 28.72100000 +1 6.07000000 +1 -6.09800000 +1
+ C(ATOM 1227 C VAL B 85) 28.88200000 +1 5.83600000 +1 -4.60300000 +1
+ O(ATOM 1228 O VAL B 85) 28.53500000 +1 4.75400000 +1 -4.09400000 +1
+ C(ATOM 1229 CB VAL B 85) 27.25400000 +1 6.27000000 +1 -6.39000000 +1
+ C(ATOM 1230 CG1 VAL B 85) 26.80000000 +1 7.60200000 +1 -5.86900000 +1
+ C(ATOM 1231 CG2 VAL B 85) 27.00600000 +1 6.14900000 +1 -7.92100000 +1
+ H(ATOM 1232 H VAL B 85) 28.67747343 +1 4.09170162 +1 -6.82297650 +1
+ H(ATOM 1233 HA VAL B 85) 29.28407183 +1 6.92877536 +1 -6.46345178 +1
+ H(ATOM 1234 HB VAL B 85) 26.68169672 +1 5.51366194 +1 -5.85285784 +1
+ H(ATOM 1235 1HG1 VAL B 85) 26.98679005 +1 7.65547072 +1 -4.79645613 +1
+ H(ATOM 1236 2HG1 VAL B 85) 27.35013204 +1 8.39621816 +1 -6.37365062 +1
+ H(ATOM 1237 3HG1 VAL B 85) 25.73330172 +1 7.72184829 +1 -6.05844966 +1
+ H(ATOM 1238 1HG2 VAL B 85) 27.34540658 +1 5.17305418 +1 -8.26803449 +1
+ H(ATOM 1239 2HG2 VAL B 85) 25.94099931 +1 6.25739785 +1 -8.12623996 +1
+ H(ATOM 1240 3HG2 VAL B 85) 27.55782963 +1 6.93176772 +1 -8.44144092 +1
+ N(ATOM 1241 N PHE B 86) 29.41900000 +1 6.84500000 +1 -3.93300000 +1
+ C(ATOM 1242 CA PHE B 86) 29.62700000 +1 6.80600000 +1 -2.50700000 +1
+ C(ATOM 1243 C PHE B 86) 28.95100000 +1 7.98300000 +1 -1.85100000 +1
+ O(ATOM 1244 O PHE B 86) 28.69600000 +1 9.02100000 +1 -2.47400000 +1
+ C(ATOM 1245 CB PHE B 86) 31.12800000 +1 6.90200000 +1 -2.15700000 +1
+ C(ATOM 1246 CG PHE B 86) 31.93000000 +1 5.79100000 +1 -2.70900000 +1
+ C(ATOM 1247 CD1 PHE B 86) 32.43200000 +1 5.85600000 +1 -4.00000000 +1
+ C(ATOM 1248 CD2 PHE B 86) 32.24400000 +1 4.69000000 +1 -1.92800000 +1
+ C(ATOM 1249 CE1 PHE B 86) 33.18400000 +1 4.84000000 +1 -4.48600000 +1
+ C(ATOM 1250 CE2 PHE B 86) 32.99600000 +1 3.64600000 +1 -2.41800000 +1
+ C(ATOM 1251 CZ PHE B 86) 33.47800000 +1 3.70200000 +1 -3.70700000 +1
+ H(ATOM 1252 H PHE B 86) 29.70028619 +1 7.68292805 +1 -4.42172760 +1
+ H(ATOM 1253 HA PHE B 86) 29.18145299 +1 5.85858076 +1 -2.20371030 +1
+ H(ATOM 1254 1HB PHE B 86) 31.21700794 +1 6.89834850 +1 -1.07064635 +1
+ H(ATOM 1255 2HB PHE B 86) 31.50325102 +1 7.84373527 +1 -2.55752634 +1
+ H(ATOM 1256 HD1 PHE B 86) 32.22134151 +1 6.72481483 +1 -4.62360547 +1
+ H(ATOM 1257 HD2 PHE B 86) 31.87917820 +1 4.66401123 +1 -0.90119445 +1
+ H(ATOM 1258 HE1 PHE B 86) 33.57735993 +1 4.89037671 +1 -5.50129806 +1
+ H(ATOM 1259 HE2 PHE B 86) 33.20635378 +1 2.78256946 +1 -1.78685898 +1
+ H(ATOM 1260 HZ PHE B 86) 34.07187209 +1 2.87825542 +1 -4.10305658 +1
+ N(ATOM 1261 N CYS B 87) 28.74400000 +1 7.78900000 +1 -0.54800000 +1
+ C(ATOM 1262 CA CYS B 87) 28.06800000 +1 8.71500000 +1 0.29900000 +1
+ C(ATOM 1263 C CYS B 87) 28.84300000 +1 8.80400000 +1 1.63300000 +1
+ O(ATOM 1264 O CYS B 87) 29.37800000 +1 7.79200000 +1 2.09300000 +1
+ C(ATOM 1265 CB CYS B 87) 26.70100000 +1 8.14300000 +1 0.57000000 +1
+ S(ATOM 1266 SG CYS B 87) 25.68000000 +1 9.29300000 +1 1.13400000 +1
+ H(ATOM 1267 H CYS B 87) 29.07447032 +1 6.94390174 +1 -0.10449318 +1
+ H(ATOM 1268 HA CYS B 87) 28.01085198 +1 9.67359008 +1 -0.21669289 +1
+ H(ATOM 1269 1HB CYS B 87) 26.29638337 +1 7.73629070 +1 -0.35680793 +1
+ H(ATOM 1270 2HB CYS B 87) 26.78840172 +1 7.35284549 +1 1.31573238 +1
+ H(ATOM 1271 HG CYS B 87) 24.74405489 +1 9.05843642 +1 1.35555513 +1
+ N(ATOM 1272 N THR B 88) 28.89800000 +1 10.01100000 +1 2.20800000 +1
+ C(ATOM 1273 CA THR B 88) 29.29500000 +1 10.24200000 +1 3.61600000 +1
+ C(ATOM 1274 C THR B 88) 28.50200000 +1 11.46200000 +1 4.14000000 +1
+ O(ATOM 1275 O THR B 88) 27.83500000 +1 12.12900000 +1 3.38100000 +1
+ C(ATOM 1276 CB THR B 88) 30.78100000 +1 10.53900000 +1 3.68800000 +1
+ O(ATOM 1277 OG1 THR B 88) 31.15400000 +1 10.85500000 +1 5.05000000 +1
+ C(ATOM 1278 CG2 THR B 88) 31.12400000 +1 11.70400000 +1 2.75000000 +1
+ H(ATOM 1279 H THR B 88) 28.66001506 +1 10.83545273 +1 1.67532668 +1
+ H(ATOM 1280 HA THR B 88) 29.08676957 +1 9.33732320 +1 4.18722672 +1
+ H(ATOM 1281 HB THR B 88) 31.35761587 +1 9.65235950 +1 3.42440417 +1
+ H(ATOM 1282 HG1 THR B 88) 30.99376162 +1 10.19730187 +1 5.77239659 +1
+ H(ATOM 1283 1HG2 THR B 88) 32.19233453 +1 11.91293051 +1 2.80576172 +1
+ H(ATOM 1284 2HG2 THR B 88) 30.85891880 +1 11.43695442 +1 1.72700507 +1
+ H(ATOM 1285 3HG2 THR B 88) 30.56438811 +1 12.58964360 +1 3.05094842 +1
+ N(ATOM 1286 N ASP B 89) 28.54800000 +1 11.77200000 +1 5.42600000 +1
+ C(ATOM 1287 CA ASP B 89) 28.00900000 +1 13.09300000 +1 5.86100000 +1
+ C(ATOM 1288 C ASP B 89) 28.95400000 +1 13.89200000 +1 6.73600000 +1
+ O(ATOM 1289 O ASP B 89) 28.83300000 +1 15.08000000 +1 6.80000000 +1
+ C(ATOM 1290 CB ASP B 89) 26.61400000 +1 12.99900000 +1 6.46800000 +1
+ C(ATOM 1291 CG ASP B 89) 26.58100000 +1 12.24100000 +1 7.76700000 +1
+ O(ATOM 1292 OD1 ASP B 89) 27.16700000 +1 11.13500000 +1 7.77500000 +1
+ O(ATOM 1293 OD2 ASP B 89) 25.98500000 +1 12.74600000 +1 8.75400000 +1
+ H(ATOM 1294 H ASP B 89) 28.94200044 +1 11.11976457 +1 6.08891220 +1
+ H(ATOM 1295 HA ASP B 89) 27.92935470 +1 13.64425285 +1 4.92404914 +1
+ H(ATOM 1296 1HB ASP B 89) 25.97006635 +1 12.49554985 +1 5.74689848 +1
+ H(ATOM 1297 2HB ASP B 89) 26.25649246 +1 14.01417940 +1 6.64033440 +1
+ H(ATOM 1298 HD2 ASP B 89) 26.04941671 +1 12.13398552 +1 9.54221873 +1
+ N(ATOM 1299 N SER B 90) 29.89700000 +1 13.22800000 +1 7.37500000 +1
+ C(ATOM 1300 CA SER B 90) 31.00800000 +1 13.82500000 +1 8.19400000 +1
+ C(ATOM 1301 C SER B 90) 32.27200000 +1 14.49800000 +1 7.50600000 +1
+ O(ATOM 1302 O SER B 90) 33.41700000 +1 14.01200000 +1 7.67700000 +1
+ C(ATOM 1303 CB SER B 90) 31.62000000 +1 12.61300000 +1 8.86500000 +1
+ O(ATOM 1304 OG SER B 90) 32.14800000 +1 11.78000000 +1 7.77900000 +1
+ H(ATOM 1305 H SER B 90) 29.91607474 +1 12.21878127 +1 7.34016171 +1
+ H(ATOM 1306 HA SER B 90) 30.48832525 +1 14.59670002 +1 8.76190600 +1
+ H(ATOM 1307 1HB SER B 90) 32.41228541 +1 12.94191550 +1 9.53745701 +1
+ H(ATOM 1308 2HB SER B 90) 30.84671127 +1 12.09122434 +1 9.42880378 +1
+ H(ATOM 1309 HG SER B 90) 32.59899783 +1 10.92349012 +1 7.98658560 +1
+ N(ATOM 1310 N ILE B 91) 32.15800000 +1 15.57600000 +1 6.74200000 +1
+ C(ATOM 1311 CA ILE B 91) 33.38600000 +1 16.10300000 +1 6.10800000 +1
+ C(ATOM 1312 C ILE B 91) 34.44200000 +1 16.70300000 +1 7.09900000 +1
+ O(ATOM 1313 O ILE B 91) 34.14100000 +1 17.03300000 +1 8.26200000 +1
+ C(ATOM 1314 CB ILE B 91) 33.05300000 +1 17.06200000 +1 4.94300000 +1
+ C(ATOM 1315 CG1 ILE B 91) 32.30300000 +1 18.30600000 +1 5.42200000 +1
+ C(ATOM 1316 CG2 ILE B 91) 32.24500000 +1 16.31100000 +1 3.88000000 +1
+ C(ATOM 1317 CD1 ILE B 91) 32.47100000 +1 19.47300000 +1 4.49500000 +1
+ H(ATOM 1318 H ILE B 91) 31.25470046 +1 16.00806319 +1 6.60982075 +1
+ H(ATOM 1319 HA ILE B 91) 33.83077283 +1 15.19407810 +1 5.70286039 +1
+ H(ATOM 1320 HB ILE B 91) 33.98436634 +1 17.41629936 +1 4.50126625 +1
+ H(ATOM 1321 1HG1 ILE B 91) 32.68710613 +1 18.57602155 +1 6.40569245 +1
+ H(ATOM 1322 2HG1 ILE B 91) 31.24392458 +1 18.05783085 +1 5.49179488 +1
+ H(ATOM 1323 1HG2 ILE B 91) 32.80032172 +1 15.43074327 +1 3.55616999 +1
+ H(ATOM 1324 2HG2 ILE B 91) 31.28839720 +1 16.00232819 +1 4.30158367 +1
+ H(ATOM 1325 3HG2 ILE B 91) 32.07137529 +1 16.96557922 +1 3.02590369 +1
+ H(ATOM 1326 1HD1 ILE B 91) 31.91793608 +1 20.32816073 +1 4.88348479 +1
+ H(ATOM 1327 2HD1 ILE B 91) 33.52810247 +1 19.72783510 +1 4.41954515 +1
+ H(ATOM 1328 3HD1 ILE B 91) 32.08905659 +1 19.21112936 +1 3.50826650 +1
+ N(ATOM 1329 N GLN B 92) 35.68500000 +1 16.79100000 +1 6.63000000 +1
+ C(ATOM 1330 CA GLN B 92) 36.74000000 +1 17.48300000 +1 7.36200000 +1
+ C(ATOM 1331 C GLN B 92) 37.27000000 +1 18.57900000 +1 6.48400000 +1
+ O(ATOM 1332 O GLN B 92) 37.74100000 +1 18.34100000 +1 5.37000000 +1
+ C(ATOM 1333 CB GLN B 92) 37.86000000 +1 16.55100000 +1 7.73100000 +1
+ C(ATOM 1334 CG GLN B 92) 37.43500000 +1 15.30800000 +1 8.47800000 +1
+ C(ATOM 1335 CD GLN B 92) 38.63700000 +1 14.44900000 +1 8.77600000 +1
+ O(ATOM 1336 OE1 GLN B 92) 39.64800000 +1 14.97100000 +1 9.23600000 +1
+ N(ATOM 1337 NE2 GLN B 92) 38.57200000 +1 13.14900000 +1 8.47700000 +1
+ H(ATOM 1338 H GLN B 92) 35.92063698 +1 16.37122566 +1 5.74210095 +1
+ H(ATOM 1339 HA GLN B 92) 36.30002845 +1 17.87342853 +1 8.27965494 +1
+ H(ATOM 1340 1HB GLN B 92) 38.35996349 +1 16.21922671 +1 6.82102033 +1
+ H(ATOM 1341 2HB GLN B 92) 38.56585597 +1 17.08034296 +1 8.37104951 +1
+ H(ATOM 1342 1HG GLN B 92) 36.73491408 +1 14.73883345 +1 7.86642078 +1
+ H(ATOM 1343 2HG GLN B 92) 36.96118065 +1 15.59344125 +1 9.41721165 +1
+ H(ATOM 1344 1HE2 GLN B 92) 39.30051118 +1 12.92737359 +1 7.81348422 +1
+ H(ATOM 1345 2HE2 GLN B 92) 38.70010475 +1 12.61048131 +1 9.32179986 +1
+ N(ATOM 1346 N GLY B 93) 37.16600000 +1 19.79100000 +1 6.99000000 +1
+ C(ATOM 1347 CA GLY B 93) 37.55300000 +1 20.95200000 +1 6.23500000 +1
+ C(ATOM 1348 C GLY B 93) 36.36400000 +1 21.66900000 +1 5.64200000 +1
+ O(ATOM 1349 O GLY B 93) 35.23000000 +1 21.21100000 +1 5.69700000 +1
+ H(ATOM 1350 H GLY B 93) 36.80855180 +1 19.91851813 +1 7.92598606 +1
+ H(ATOM 1351 1HA GLY B 93) 38.21312523 +1 20.63250805 +1 5.42861326 +1
+ H(ATOM 1352 2HA GLY B 93) 38.08246444 +1 21.63346649 +1 6.90086097 +1
+ N(ATOM 1353 N THR B 94) 36.67900000 +1 22.82300000 +1 5.08400000 +1
+ C(ATOM 1354 CA THR B 94) 35.75500000 +1 23.66500000 +1 4.36600000 +1
+ C(ATOM 1355 C THR B 94) 36.06400000 +1 23.45000000 +1 2.91200000 +1
+ O(ATOM 1356 O THR B 94) 37.22800000 +1 23.51500000 +1 2.52800000 +1
+ C(ATOM 1357 CB THR B 94) 36.04400000 +1 25.12500000 +1 4.70000000 +1
+ O(ATOM 1358 OG1 THR B 94) 36.16500000 +1 25.23000000 +1 6.11100000 +1
+ C(ATOM 1359 CG2 THR B 94) 34.98600000 +1 26.06600000 +1 4.19000000 +1
+ H(ATOM 1360 H THR B 94) 37.62495211 +1 23.17171616 +1 5.14459415 +1
+ H(ATOM 1361 HA THR B 94) 34.73406449 +1 23.39467345 +1 4.63565577 +1
+ H(ATOM 1362 HB THR B 94) 36.98989067 +1 25.44441170 +1 4.26254485 +1
+ H(ATOM 1363 HG1 THR B 94) 36.82337326 +1 24.67052496 +1 6.59435528 +1
+ H(ATOM 1364 1HG2 THR B 94) 35.24911264 +1 27.08889924 +1 4.45934901 +1
+ H(ATOM 1365 2HG2 THR B 94) 34.91735342 +1 25.98208459 +1 3.10540521 +1
+ H(ATOM 1366 3HG2 THR B 94) 34.02526126 +1 25.80854982 +1 4.63587048 +1
+ N(ATOM 1367 N PRO B 95) 35.04500000 +1 23.24400000 +1 2.08700000 +1
+ C(ATOM 1368 CA PRO B 95) 35.36900000 +1 23.02000000 +1 0.71100000 +1
+ C(ATOM 1369 C PRO B 95) 35.88800000 +1 24.26100000 +1 0.03000000 +1
+ O(ATOM 1370 O PRO B 95) 35.43000000 +1 25.33900000 +1 0.32200000 +1
+ C(ATOM 1371 CD PRO B 95) 33.60100000 +1 23.40900000 +1 2.29500000 +1
+ C(ATOM 1372 CB PRO B 95) 34.02600000 +1 22.60000000 +1 0.09600000 +1
+ C(ATOM 1373 CG PRO B 95) 33.00900000 +1 22.99200000 +1 0.99700000 +1
+ H(ATOM 1374 HA PRO B 95) 36.17398975 +1 22.28723494 +1 0.65490315 +1
+ H(ATOM 1375 1HD PRO B 95) 33.32433308 +1 24.44416346 +1 2.49498009 +1
+ H(ATOM 1376 2HD PRO B 95) 33.21704804 +1 22.76253782 +1 3.08415623 +1
+ H(ATOM 1377 1HB PRO B 95) 33.98392378 +1 21.51911137 +1 -0.03819896 +1
+ H(ATOM 1378 2HB PRO B 95) 33.86565819 +1 23.09968694 +1 -0.85935515 +1
+ H(ATOM 1379 1HG PRO B 95) 32.45771309 +1 23.82860342 +1 0.56772449 +1
+ H(ATOM 1380 2HG PRO B 95) 32.33714925 +1 22.14970274 +1 1.16208148 +1
+ N(ATOM 1381 N VAL B 96) 36.83400000 +1 24.09700000 +1 -0.87600000 +1
+ C(ATOM 1382 CA VAL B 96) 37.40700000 +1 25.20800000 +1 -1.62200000 +1
+ C(ATOM 1383 C VAL B 96) 37.33600000 +1 24.84600000 +1 -3.10100000 +1
+ O(ATOM 1384 O VAL B 96) 37.46000000 +1 23.70000000 +1 -3.46800000 +1
+ C(ATOM 1385 CB VAL B 96) 38.85900000 +1 25.41900000 +1 -1.22800000 +1
+ C(ATOM 1386 CG1 VAL B 96) 39.66100000 +1 24.14500000 +1 -1.59900000 +1
+ C(ATOM 1387 CG2 VAL B 96) 39.46400000 +1 26.66500000 +1 -1.89500000 +1
+ H(ATOM 1388 H VAL B 96) 37.18822133 +1 23.17222820 +1 -1.07455572 +1
+ H(ATOM 1389 HA VAL B 96) 36.83375221 +1 26.10334494 +1 -1.38149134 +1
+ H(ATOM 1390 HB VAL B 96) 38.89276925 +1 25.59835226 +1 -0.15338732 +1
+ H(ATOM 1391 1HG1 VAL B 96) 39.21150694 +1 23.27858056 +1 -1.11384709 +1
+ H(ATOM 1392 2HG1 VAL B 96) 39.64287400 +1 24.00620205 +1 -2.67997483 +1
+ H(ATOM 1393 3HG1 VAL B 96) 40.69243945 +1 24.25457253 +1 -1.26399774 +1
+ H(ATOM 1394 1HG2 VAL B 96) 38.88218376 +1 27.54410624 +1 -1.61794030 +1
+ H(ATOM 1395 2HG2 VAL B 96) 40.49416774 +1 26.79134817 +1 -1.56199765 +1
+ H(ATOM 1396 3HG2 VAL B 96) 39.44460229 +1 26.54297769 +1 -2.97797474 +1
+ N(ATOM 1397 N GLU B 97) 37.13200000 +1 25.85600000 +1 -3.92700000 +1
+ C(ATOM 1398 CA GLU B 97) 37.22100000 +1 25.72600000 +1 -5.34800000 +1
+ C(ATOM 1399 C GLU B 97) 38.57700000 +1 25.12400000 +1 -5.75300000 +1
+ O(ATOM 1400 O GLU B 97) 39.63300000 +1 25.43800000 +1 -5.18600000 +1
+ C(ATOM 1401 CB GLU B 97) 37.00900000 +1 27.09200000 +1 -5.97900000 +1
+ C(ATOM 1402 CG GLU B 97) 36.77600000 +1 27.08900000 +1 -7.45500000 +1
+ C(ATOM 1403 CD GLU B 97) 36.08200000 +1 28.33700000 +1 -7.96700000 +1
+ O(ATOM 1404 OE1 GLU B 97) 35.39200000 +1 29.02600000 +1 -7.17900000 +1
+ O(ATOM 1405 OE2 GLU B 97) 36.21500000 +1 28.61600000 +1 -9.18100000 +1
+ H(ATOM 1406 H GLU B 97) 36.90191488 +1 26.76891600 +1 -3.56128806 +1
+ H(ATOM 1407 HA GLU B 97) 36.41988636 +1 25.04714162 +1 -5.64034953 +1
+ H(ATOM 1408 1HB GLU B 97) 37.90168878 +1 27.67855882 +1 -5.76184684 +1
+ H(ATOM 1409 2HB GLU B 97) 36.14427372 +1 27.53409892 +1 -5.48412930 +1
+ H(ATOM 1410 1HG GLU B 97) 37.73604965 +1 27.01399021 +1 -7.96566448 +1
+ H(ATOM 1411 2HG GLU B 97) 36.14969635 +1 26.23522132 +1 -7.71366134 +1
+ H(ATOM 1412 HE1 GLU B 97) 34.98646354 +1 29.79941802 +1 -7.66620094 +1
+ N(ATOM 1413 N SER B 98) 38.53900000 +1 24.24700000 +1 -6.74700000 +1
+ C(ATOM 1414 CA SER B 98) 39.74500000 +1 23.74400000 +1 -7.37400000 +1
+ C(ATOM 1415 C SER B 98) 39.62100000 +1 24.04700000 +1 -8.85800000 +1
+ O(ATOM 1416 O SER B 98) 38.61900000 +1 24.58500000 +1 -9.29400000 +1
+ C(ATOM 1417 CB SER B 98) 39.85900000 +1 22.23200000 +1 -7.14600000 +1
+ O(ATOM 1418 OG SER B 98) 38.64600000 +1 21.62100000 +1 -7.42900000 +1
+ H(ATOM 1419 H SER B 98) 37.65061292 +1 23.90951830 +1 -7.08901534 +1
+ H(ATOM 1420 HA SER B 98) 40.60546981 +1 24.24358198 +1 -6.92890501 +1
+ H(ATOM 1421 1HB SER B 98) 40.63102778 +1 21.83127749 +1 -7.80288246 +1
+ H(ATOM 1422 2HB SER B 98) 40.12512478 +1 22.04917637 +1 -6.10491733 +1
+ H(ATOM 1423 HG SER B 98) 38.55102371 +1 20.64040568 +1 -7.33145877 +1
+ N(ATOM 1424 N ASP B 99) 40.62700000 +1 23.68300000 +1 -9.64000000 +1
+ C(ATOM 1425 CA ASP B 99) 40.58100000 +1 23.87900000 +1 -11.09800000 +1
+ C(ATOM 1426 C ASP B 99) 39.46800000 +1 23.10300000 +1 -11.79500000 +1
+ O(ATOM 1427 O ASP B 99) 38.98700000 +1 23.53600000 +1 -12.83800000 +1
+ C(ATOM 1428 CB ASP B 99) 41.97500000 +1 23.62000000 +1 -11.73300000 +1
+ C(ATOM 1429 CG ASP B 99) 42.90500000 +1 24.84300000 +1 -11.60500000 +1
+ O(ATOM 1430 OD1 ASP B 99) 42.42300000 +1 25.94800000 +1 -11.24300000 +1
+ O(ATOM 1431 OD2 ASP B 99) 44.13500000 +1 24.70500000 +1 -11.84700000 +1
+ H(ATOM 1432 H ASP B 99) 41.45128134 +1 23.25958238 +1 -9.23828145 +1
+ H(ATOM 1433 HA ASP B 99) 40.30251918 +1 24.92734830 +1 -11.20530454 +1
+ H(ATOM 1434 1HB ASP B 99) 41.83511378 +1 23.38954833 +1 -12.78913630 +1
+ H(ATOM 1435 2HB ASP B 99) 42.43282360 +1 22.77131410 +1 -11.22483684 +1
+ H(ATOM 1436 HD2 ASP B 99) 44.61077556 +1 25.57324208 +1 -11.70631134 +1
+ N(ATOM 1437 N GLU B 100) 39.00400000 +1 22.00500000 +1 -11.20200000 +1
+ C(ATOM 1438 CA GLU B 100) 37.95900000 +1 21.20300000 +1 -11.84200000 +1
+ C(ATOM 1439 C GLU B 100) 36.53500000 +1 21.50500000 +1 -11.33000000 +1
+ O(ATOM 1440 O GLU B 100) 35.58600000 +1 21.35600000 +1 -12.10300000 +1
+ C(ATOM 1441 CB GLU B 100) 38.23000000 +1 19.69100000 +1 -11.73300000 +1
+ C(ATOM 1442 CG GLU B 100) 39.44200000 +1 19.25600000 +1 -10.91800000 +1
+ C(ATOM 1443 CD GLU B 100) 40.75200000 +1 19.78700000 +1 -11.39500000 +1
+ O(ATOM 1444 OE1 GLU B 100) 41.37600000 +1 19.16700000 +1 -12.29600000 +1
+ O(ATOM 1445 OE2 GLU B 100) 41.19800000 +1 20.81600000 +1 -10.83600000 +1
+ H(ATOM 1446 H GLU B 100) 39.37275896 +1 21.72091954 +1 -10.30566573 +1
+ H(ATOM 1447 HA GLU B 100) 38.04752757 +1 21.53743749 +1 -12.87564135 +1
+ H(ATOM 1448 1HB GLU B 100) 38.34553815 +1 19.33688851 +1 -12.75738078 +1
+ H(ATOM 1449 2HB GLU B 100) 37.33165084 +1 19.26093927 +1 -11.29014951 +1
+ H(ATOM 1450 1HG GLU B 100) 39.46813517 +1 18.16675191 +1 -10.94891208 +1
+ H(ATOM 1451 2HG GLU B 100) 39.27265508 +1 19.59488722 +1 -9.89595414 +1
+ H(ATOM 1452 HE1 GLU B 100) 42.24945269 +1 19.61803344 +1 -12.47943728 +1
+ N(ATOM 1453 N MET B 101) 36.39800000 +1 21.92700000 +1 -10.06400000 +1
+ C(ATOM 1454 CA MET B 101) 35.09800000 +1 21.97100000 +1 -9.34900000 +1
+ C(ATOM 1455 C MET B 101) 34.95200000 +1 23.19500000 +1 -8.42100000 +1
+ O(ATOM 1456 O MET B 101) 35.83100000 +1 23.44700000 +1 -7.58000000 +1
+ C(ATOM 1457 CB MET B 101) 35.01300000 +1 20.72000000 +1 -8.44000000 +1
+ C(ATOM 1458 CG MET B 101) 34.15900000 +1 19.55000000 +1 -8.81900000 +1
+ S(ATOM 1459 SD MET B 101) 32.77100000 +1 19.70400000 +1 -9.93300000 +1
+ C(ATOM 1460 CE MET B 101) 32.09600000 +1 18.05000000 +1 -9.65500000 +1
+ H(ATOM 1461 H MET B 101) 37.20681088 +1 22.23753089 +1 -9.54487041 +1
+ H(ATOM 1462 HA MET B 101) 34.34690566 +1 22.02088559 +1 -10.13733288 +1
+ H(ATOM 1463 1HB MET B 101) 34.66858195 +1 21.11608078 +1 -7.48470097 +1
+ H(ATOM 1464 2HB MET B 101) 36.04846653 +1 20.39053756 +1 -8.35418874 +1
+ H(ATOM 1465 1HG MET B 101) 34.78186400 +1 18.79827356 +1 -9.30381729 +1
+ H(ATOM 1466 2HG MET B 101) 33.70725991 +1 19.13389667 +1 -7.91850630 +1
+ H(ATOM 1467 1HE MET B 101) 31.20106180 +1 17.91594867 +1 -10.26263135 +1
+ H(ATOM 1468 2HE MET B 101) 32.83926163 +1 17.30278558 +1 -9.93308771 +1
+ H(ATOM 1469 3HE MET B 101) 31.84072032 +1 17.93407219 +1 -8.60167525 +1
+ N(ATOM 1470 N ARG B 102) 33.82000000 +1 23.90800000 +1 -8.57400000 +1
+ C(ATOM 1471 CA ARG B 102) 33.37600000 +1 24.97900000 +1 -7.68200000 +1
+ C(ATOM 1472 C ARG B 102) 32.28400000 +1 24.42300000 +1 -6.79700000 +1
+ O(ATOM 1473 O ARG B 102) 31.14200000 +1 24.27300000 +1 -7.24300000 +1
+ C(ATOM 1474 CB ARG B 102) 32.82100000 +1 26.16700000 +1 -8.47900000 +1
+ C(ATOM 1475 CG ARG B 102) 32.23700000 +1 27.28300000 +1 -7.62800000 +1
+ C(ATOM 1476 CD ARG B 102) 31.98100000 +1 28.51700000 +1 -8.43300000 +1
+ N(ATOM 1477 NE ARG B 102) 30.98900000 +1 28.31100000 +1 -9.47900000 +1
+ C(ATOM 1478 CZ ARG B 102) 29.68900000 +1 28.53600000 +1 -9.34400000 +1
+ N(ATOM 1479 NH1 ARG B 102) 29.18300000 +1 28.93700000 +1 -8.17500000 +1
+ N(ATOM 1480 NH2 ARG B 102) 28.87600000 +1 28.36600000 +1 -10.38400000 +1
+ H(ATOM 1481 H ARG B 102) 33.20471819 +1 23.71790873 +1 -9.35207044 +1
+ H(ATOM 1482 HA ARG B 102) 34.24320375 +1 25.29546089 +1 -7.10242243 +1
+ H(ATOM 1483 1HB ARG B 102) 32.04312736 +1 25.77725449 +1 -9.13559165 +1
+ H(ATOM 1484 2HB ARG B 102) 33.64294214 +1 26.56666700 +1 -9.07295067 +1
+ H(ATOM 1485 1HG ARG B 102) 32.94336243 +1 27.51874264 +1 -6.83202417 +1
+ H(ATOM 1486 2HG ARG B 102) 31.29621734 +1 26.93717315 +1 -7.19971064 +1
+ H(ATOM 1487 1HD ARG B 102) 31.61658950 +1 29.30296929 +1 -7.77151889 +1
+ H(ATOM 1488 2HD ARG B 102) 32.91120152 +1 28.83121166 +1 -8.90638796 +1
+ H(ATOM 1489 HE ARG B 102) 31.47777069 +1 27.94614220 +1 -10.38237257 +1
+ H(ATOM 1490 1HH1 ARG B 102) 28.18182068 +1 29.11009578 +1 -8.08512329 +1
+ H(ATOM 1491 2HH1 ARG B 102) 29.79769974 +1 29.07018547 +1 -7.37200196 +1
+ H(ATOM 1492 HH2 ARG B 102) 27.87625462 +1 28.54174193 +1 -10.28388030 +1
+ N(ATOM 1493 N PRO B 103) 32.62500000 +1 24.05000000 +1 -5.56300000 +1
+ C(ATOM 1494 CA PRO B 103) 31.65000000 +1 23.44600000 +1 -4.73100000 +1
+ C(ATOM 1495 C PRO B 103) 30.64400000 +1 24.44500000 +1 -4.19700000 +1
+ O(ATOM 1496 O PRO B 103) 30.96800000 +1 25.64100000 +1 -4.07500000 +1
+ C(ATOM 1497 CD PRO B 103) 33.94400000 +1 23.87300000 +1 -4.98600000 +1
+ C(ATOM 1498 CB PRO B 103) 32.46600000 +1 22.88800000 +1 -3.57100000 +1
+ C(ATOM 1499 CG PRO B 103) 33.60200000 +1 23.48700000 +1 -3.60600000 +1
+ H(ATOM 1500 HA PRO B 103) 31.10348957 +1 22.71847975 +1 -5.33111718 +1
+ H(ATOM 1501 1HD PRO B 103) 34.53675244 +1 24.78742685 +1 -4.96216548 +1
+ H(ATOM 1502 2HD PRO B 103) 34.51841419 +1 23.06960651 +1 -5.44720195 +1
+ H(ATOM 1503 1HB PRO B 103) 32.62670947 +1 21.81562233 +1 -3.68180883 +1
+ H(ATOM 1504 2HB PRO B 103) 31.98500701 +1 23.09494125 +1 -2.61500781 +1
+ H(ATOM 1505 1HG PRO B 103) 33.55000173 +1 24.38288389 +1 -2.98730118 +1
+ H(ATOM 1506 2HG PRO B 103) 34.36963705 +1 22.81468909 +1 -3.22281415 +1
+ N(ATOM 1507 N CYS B 104) 29.45800000 +1 23.94100000 +1 -3.87300000 +1
+ C(ATOM 1508 CA CYS B 104) 28.40900000 +1 24.74300000 +1 -3.30400000 +1
+ C(ATOM 1509 C CYS B 104) 27.35900000 +1 23.85500000 +1 -2.63200000 +1
+ O(ATOM 1510 O CYS B 104) 27.01500000 +1 22.78400000 +1 -3.13800000 +1
+ C(ATOM 1511 CB CYS B 104) 27.78900000 +1 25.61600000 +1 -4.38700000 +1
+ S(ATOM 1512 SG CYS B 104) 26.52800000 +1 26.71100000 +1 -3.73400000 +1
+ H(ATOM 1513 H CYS B 104) 29.26738976 +1 22.96078176 +1 -4.02445933 +1
+ H(ATOM 1514 HA CYS B 104) 28.88602270 +1 25.37058059 +1 -2.55121055 +1
+ H(ATOM 1515 1HB CYS B 104) 28.57004873 +1 26.22483572 +1 -4.84239208 +1
+ H(ATOM 1516 2HB CYS B 104) 27.33065210 +1 24.97515593 +1 -5.14021715 +1
+ H(ATOM 1517 HG CYS B 104) 26.04868698 +1 27.33063042 +1 -4.33932402 +1
+ N(ATOM 1518 N TRP B 105) 26.87700000 +1 24.29400000 +1 -1.47300000 +1
+ C(ATOM 1519 CA TRP B 105) 25.88700000 +1 23.57000000 +1 -0.67800000 +1
+ C(ATOM 1520 C TRP B 105) 24.50200000 +1 23.82500000 +1 -1.19300000 +1
+ O(ATOM 1521 O TRP B 105) 24.19200000 +1 24.96300000 +1 -1.53100000 +1
+ C(ATOM 1522 CB TRP B 105) 25.86100000 +1 24.02400000 +1 0.78400000 +1
+ C(ATOM 1523 CG TRP B 105) 26.99300000 +1 23.49600000 +1 1.59200000 +1
+ C(ATOM 1524 CD1 TRP B 105) 28.05400000 +1 24.22700000 +1 2.08600000 +1
+ N(ATOM 1525 NE1 TRP B 105) 28.88400000 +1 23.40000000 +1 2.79300000 +1
+ C(ATOM 1526 CD2 TRP B 105) 27.16600000 +1 22.15800000 +1 2.07000000 +1
+ C(ATOM 1527 CE2 TRP B 105) 28.38100000 +1 22.12700000 +1 2.78400000 +1
+ C(ATOM 1528 CE3 TRP B 105) 26.45700000 +1 20.96800000 +1 1.90500000 +1
+ C(ATOM 1529 CZ2 TRP B 105) 28.88000000 +1 20.95600000 +1 3.37800000 +1
+ C(ATOM 1530 CZ3 TRP B 105) 26.96400000 +1 19.78700000 +1 2.50300000 +1
+ C(ATOM 1531 CH2 TRP B 105) 28.15600000 +1 19.81300000 +1 3.23800000 +1
+ H(ATOM 1532 H TRP B 105) 27.19466480 +1 25.17518843 +1 -1.09524872 +1
+ H(ATOM 1533 HA TRP B 105) 26.19266635 +1 22.52957273 +1 -0.78835935 +1
+ H(ATOM 1534 1HB TRP B 105) 24.92305286 +1 23.67990632 +1 1.21983793 +1
+ H(ATOM 1535 2HB TRP B 105) 25.89703594 +1 25.11337464 +1 0.79201915 +1
+ H(ATOM 1536 HD1 TRP B 105) 28.12101232 +1 25.29580445 +1 1.88285867 +1
+ H(ATOM 1537 HE1 TRP B 105) 29.72062766 +1 23.76999546 +1 3.22108586 +1
+ H(ATOM 1538 HE3 TRP B 105) 25.53356655 +1 20.95958522 +1 1.32594917 +1
+ H(ATOM 1539 HZ2 TRP B 105) 29.81553590 +1 20.94349587 +1 3.93721035 +1
+ H(ATOM 1540 HZ3 TRP B 105) 26.41607489 +1 18.85200421 +1 2.38611994 +1
+ H(ATOM 1541 HH2 TRP B 105) 28.50021168 +1 18.88939064 +1 3.70336446 +1
+ N(ATOM 1542 N PHE B 106) 23.67800000 +1 22.76400000 +1 -1.21900000 +1
+ C(ATOM 1543 CA PHE B 106) 22.24600000 +1 22.86400000 +1 -1.49400000 +1
+ C(ATOM 1544 C PHE B 106) 21.34600000 +1 22.20300000 +1 -0.41000000 +1
+ O(ATOM 1545 O PHE B 106) 21.57000000 +1 21.05600000 +1 0.03400000 +1
+ C(ATOM 1546 CB PHE B 106) 21.94300000 +1 22.25200000 +1 -2.88400000 +1
+ C(ATOM 1547 CG PHE B 106) 22.61500000 +1 22.97300000 +1 -4.01800000 +1
+ C(ATOM 1548 CD1 PHE B 106) 23.93300000 +1 22.67500000 +1 -4.36000000 +1
+ C(ATOM 1549 CD2 PHE B 106) 21.94900000 +1 23.92400000 +1 -4.74500000 +1
+ C(ATOM 1550 CE1 PHE B 106) 24.56500000 +1 23.35300000 +1 -5.37900000 +1
+ C(ATOM 1551 CE2 PHE B 106) 22.56200000 +1 24.59600000 +1 -5.77200000 +1
+ C(ATOM 1552 CZ PHE B 106) 23.89200000 +1 24.29500000 +1 -6.10100000 +1
+ H(ATOM 1553 H PHE B 106) 24.04111725 +1 21.83814824 +1 -1.04280585 +1
+ H(ATOM 1554 HA PHE B 106) 22.06672258 +1 23.93888168 +1 -1.46973100 +1
+ H(ATOM 1555 1HB PHE B 106) 20.86359431 +1 22.28628803 +1 -3.03167428 +1
+ H(ATOM 1556 2HB PHE B 106) 22.28358043 +1 21.21666603 +1 -2.87026934 +1
+ H(ATOM 1557 HD1 PHE B 106) 24.46384441 +1 21.89656039 +1 -3.81197082 +1
+ H(ATOM 1558 HD2 PHE B 106) 20.91070268 +1 24.16005948 +1 -4.51194507 +1
+ H(ATOM 1559 HE1 PHE B 106) 25.60800450 +1 23.13373024 +1 -5.60739087 +1
+ H(ATOM 1560 HE2 PHE B 106) 22.01579029 +1 25.35874071 +1 -6.32696087 +1
+ H(ATOM 1561 HZ PHE B 106) 24.38808540 +1 24.80668476 +1 -6.92572903 +1
+ N(ATOM 1562 N GLN B 107) 20.29400000 +1 22.92100000 +1 -0.00300000 +1
+ C(ATOM 1563 CA GLN B 107) 19.26100000 +1 22.30900000 +1 0.83800000 +1
+ C(ATOM 1564 C GLN B 107) 18.63800000 +1 21.25800000 +1 -0.04500000 +1
+ O(ATOM 1565 O GLN B 107) 18.55400000 +1 21.40700000 +1 -1.26200000 +1
+ C(ATOM 1566 CB GLN B 107) 18.15800000 +1 23.29900000 +1 1.33300000 +1
+ C(ATOM 1567 CG GLN B 107) 18.58800000 +1 24.42800000 +1 2.22100000 +1
+ C(ATOM 1568 CD GLN B 107) 18.87400000 +1 24.06000000 +1 3.71800000 +1
+ O(ATOM 1569 OE1 GLN B 107) 19.87600000 +1 23.37300000 +1 4.02500000 +1
+ N(ATOM 1570 NE2 GLN B 107) 18.03800000 +1 24.59500000 +1 4.65200000 +1
+ H(ATOM 1571 H GLN B 107) 20.20823972 +1 23.88992428 +1 -0.27490241 +1
+ H(ATOM 1572 HA GLN B 107) 19.75969554 +1 21.91249027 +1 1.72241099 +1
+ H(ATOM 1573 1HB GLN B 107) 17.43141210 +1 22.68547394 +1 1.86568734 +1
+ H(ATOM 1574 2HB GLN B 107) 17.70658575 +1 23.70991742 +1 0.42996509 +1
+ H(ATOM 1575 1HG GLN B 107) 19.51089988 +1 24.85578876 +1 1.82939741 +1
+ H(ATOM 1576 2HG GLN B 107) 17.80442728 +1 25.18554484 +1 2.23647917 +1
+ H(ATOM 1577 1HE2 GLN B 107) 17.58540979 +1 23.84575986 +1 5.15588621 +1
+ H(ATOM 1578 2HE2 GLN B 107) 18.57771185 +1 25.16230413 +1 5.28994760 +1
+ N(ATOM 1579 N LEU B 108) 18.20400000 +1 20.18900000 +1 0.59100000 +1
+ C(ATOM 1580 CA LEU B 108) 17.65500000 +1 19.07100000 +1 -0.10000000 +1
+ C(ATOM 1581 C LEU B 108) 16.43900000 +1 19.42100000 +1 -0.95600000 +1
+ O(ATOM 1582 O LEU B 108) 16.23000000 +1 18.82600000 +1 -1.99600000 +1
+ C(ATOM 1583 CB LEU B 108) 17.37600000 +1 17.94100000 +1 0.87900000 +1
+ C(ATOM 1584 CG LEU B 108) 18.56100000 +1 17.45600000 +1 1.72400000 +1
+ C(ATOM 1585 CD1 LEU B 108) 18.19000000 +1 16.13800000 +1 2.34700000 +1
+ C(ATOM 1586 CD2 LEU B 108) 19.85500000 +1 17.26800000 +1 0.89400000 +1
+ H(ATOM 1587 H LEU B 108) 18.25516936 +1 20.14543452 +1 1.59876175 +1
+ H(ATOM 1588 HA LEU B 108) 18.45250091 +1 18.78605781 +1 -0.78622172 +1
+ H(ATOM 1589 1HB LEU B 108) 16.61304652 +1 18.26499079 +1 1.58683611 +1
+ H(ATOM 1590 2HB LEU B 108) 17.02377402 +1 17.07065665 +1 0.32534008 +1
+ H(ATOM 1591 HG LEU B 108) 18.75276426 +1 18.20329509 +1 2.49398475 +1
+ H(ATOM 1592 1HD1 LEU B 108) 17.27968587 +1 16.25727450 +1 2.93453875 +1
+ H(ATOM 1593 2HD1 LEU B 108) 18.02215496 +1 15.39984963 +1 1.56274107 +1
+ H(ATOM 1594 3HD1 LEU B 108) 18.99933499 +1 15.80186171 +1 2.99514190 +1
+ H(ATOM 1595 1HD2 LEU B 108) 20.13456705 +1 18.21720191 +1 0.43688076 +1
+ H(ATOM 1596 2HD2 LEU B 108) 20.65915574 +1 16.92824924 +1 1.54668903 +1
+ H(ATOM 1597 3HD2 LEU B 108) 19.68197571 +1 16.52623716 +1 0.11428820 +1
+ N(ATOM 1598 N ASP B 109) 15.65200000 +1 20.41000000 +1 -0.59000000 +1
+ C(ATOM 1599 CA ASP B 109) 14.54400000 +1 20.82500000 +1 -1.46700000 +1
+ C(ATOM 1600 C ASP B 109) 14.93200000 +1 21.78100000 +1 -2.62400000 +1
+ O(ATOM 1601 O ASP B 109) 14.07600000 +1 22.28200000 +1 -3.31700000 +1
+ C(ATOM 1602 CB ASP B 109) 13.39200000 +1 21.41900000 +1 -0.64600000 +1
+ C(ATOM 1603 CG ASP B 109) 13.78400000 +1 22.59300000 +1 0.15000000 +1
+ O(ATOM 1604 OD1 ASP B 109) 14.97200000 +1 22.72200000 +1 0.46900000 +1
+ O(ATOM 1605 OD2 ASP B 109) 12.85600000 +1 23.35100000 +1 0.51300000 +1
+ H(ATOM 1606 H ASP B 109) 15.80893842 +1 20.88134451 +1 0.28937744 +1
+ H(ATOM 1607 HA ASP B 109) 14.25635467 +1 19.87593766 +1 -1.91937245 +1
+ H(ATOM 1608 1HB ASP B 109) 13.02766448 +1 20.64097810 +1 0.02485136 +1
+ H(ATOM 1609 2HB ASP B 109) 12.60442197 +1 21.70878043 +1 -1.34159195 +1
+ H(ATOM 1610 HD2 ASP B 109) 13.21650782 +1 24.07658460 +1 1.09914085 +1
+ N(ATOM 1611 N GLN B 110) 16.22400000 +1 22.02700000 +1 -2.84500000 +1
+ C(ATOM 1612 CA GLN B 110) 16.64500000 +1 22.95500000 +1 -3.89900000 +1
+ C(ATOM 1613 C GLN B 110) 17.78700000 +1 22.34000000 +1 -4.73700000 +1
+ O(ATOM 1614 O GLN B 110) 18.68100000 +1 23.04000000 +1 -5.18600000 +1
+ C(ATOM 1615 CB GLN B 110) 17.12200000 +1 24.26800000 +1 -3.26300000 +1
+ C(ATOM 1616 CG GLN B 110) 16.05500000 +1 25.23500000 +1 -2.91600000 +1
+ C(ATOM 1617 CD GLN B 110) 16.59100000 +1 26.49100000 +1 -2.21700000 +1
+ O(ATOM 1618 OE1 GLN B 110) 17.70400000 +1 26.52900000 +1 -1.69300000 +1
+ N(ATOM 1619 NE2 GLN B 110) 15.78200000 +1 27.50900000 +1 -2.19700000 +1
+ H(ATOM 1620 H GLN B 110) 16.92826619 +1 21.57135559 +1 -2.28241907 +1
+ H(ATOM 1621 HA GLN B 110) 15.76740584 +1 23.12348636 +1 -4.52313207 +1
+ H(ATOM 1622 1HB GLN B 110) 17.80217362 +1 24.73138701 +1 -3.97765819 +1
+ H(ATOM 1623 2HB GLN B 110) 17.66342761 +1 23.99663750 +1 -2.35673374 +1
+ H(ATOM 1624 1HG GLN B 110) 15.54926964 +1 25.54828904 +1 -3.82933827 +1
+ H(ATOM 1625 2HG GLN B 110) 15.34447325 +1 24.75348020 +1 -2.24414404 +1
+ H(ATOM 1626 1HE2 GLN B 110) 15.58868961 +1 27.75658052 +1 -1.23708595 +1
+ H(ATOM 1627 2HE2 GLN B 110) 16.21927039 +1 28.28588525 +1 -2.67170403 +1
+ N(ATOM 1628 N ILE B 111) 17.75500000 +1 21.02900000 +1 -4.90300000 +1
+ C(ATOM 1629 CA ILE B 111) 18.80000000 +1 20.32100000 +1 -5.65600000 +1
+ C(ATOM 1630 C ILE B 111) 18.60200000 +1 20.77200000 +1 -7.10100000 +1
+ O(ATOM 1631 O ILE B 111) 17.50600000 +1 20.69800000 +1 -7.61500000 +1
+ C(ATOM 1632 CB ILE B 111) 18.65900000 +1 18.80100000 +1 -5.49600000 +1
+ C(ATOM 1633 CG1 ILE B 111) 18.94900000 +1 18.38900000 +1 -4.04700000 +1
+ C(ATOM 1634 CG2 ILE B 111) 19.65400000 +1 18.01000000 +1 -6.44600000 +1
+ C(ATOM 1635 CD1 ILE B 111) 18.45200000 +1 16.98400000 +1 -3.74800000 +1
+ H(ATOM 1636 H ILE B 111) 16.99910253 +1 20.48821463 +1 -4.50768975 +1
+ H(ATOM 1637 HA ILE B 111) 19.78854490 +1 20.57885022 +1 -5.27601020 +1
+ H(ATOM 1638 HB ILE B 111) 17.62251671 +1 18.57058962 +1 -5.74240101 +1
+ H(ATOM 1639 1HG1 ILE B 111) 18.44878678 +1 19.09168479 +1 -3.38057609 +1
+ H(ATOM 1640 2HG1 ILE B 111) 20.02633135 +1 18.42619048 +1 -3.88552542 +1
+ H(ATOM 1641 1HG2 ILE B 111) 19.46487317 +1 18.28833930 +1 -7.48275372 +1
+ H(ATOM 1642 2HG2 ILE B 111) 20.68213720 +1 18.26019048 +1 -6.18439222 +1
+ H(ATOM 1643 3HG2 ILE B 111) 19.49843525 +1 16.93814814 +1 -6.32339007 +1
+ H(ATOM 1644 1HD1 ILE B 111) 18.67726569 +1 16.73175697 +1 -2.71179113 +1
+ H(ATOM 1645 2HD1 ILE B 111) 17.37465591 +1 16.93815249 +1 -3.90714685 +1
+ H(ATOM 1646 3HD1 ILE B 111) 18.94767977 +1 16.27456526 +1 -4.41064917 +1
+ N(ATOM 1647 N PRO B 112) 19.65900000 +1 21.27600000 +1 -7.75900000 +1
+ C(ATOM 1648 CA PRO B 112) 19.48600000 +1 21.94000000 +1 -9.06100000 +1
+ C(ATOM 1649 C PRO B 112) 19.47200000 +1 20.98200000 +1 -10.28700000 +1
+ O(ATOM 1650 O PRO B 112) 20.37600000 +1 20.99400000 +1 -11.10200000 +1
+ C(ATOM 1651 CD PRO B 112) 21.01300000 +1 21.46700000 +1 -7.23200000 +1
+ C(ATOM 1652 CB PRO B 112) 20.67400000 +1 22.91400000 +1 -9.07100000 +1
+ C(ATOM 1653 CG PRO B 112) 21.75200000 +1 22.11100000 +1 -8.38700000 +1
+ H(ATOM 1654 HA PRO B 112) 18.50470598 +1 22.41207017 +1 -9.10908122 +1
+ H(ATOM 1655 1HD PRO B 112) 21.50086826 +1 20.52560181 +1 -6.97930648 +1
+ H(ATOM 1656 2HD PRO B 112) 21.03795554 +1 22.14029712 +1 -6.37517551 +1
+ H(ATOM 1657 1HB PRO B 112) 20.48870597 +1 23.82139752 +1 -8.49619928 +1
+ H(ATOM 1658 2HB PRO B 112) 21.00759919 +1 23.17227683 +1 -10.07603963 +1
+ H(ATOM 1659 1HG PRO B 112) 22.15280658 +1 21.38233372 +1 -9.09162724 +1
+ H(ATOM 1660 2HG PRO B 112) 22.54313713 +1 22.78550189 +1 -8.05951072 +1
+ N(ATOM 1661 N PHE B 113) 18.40100000 +1 20.21100000 +1 -10.42600000 +1
+ C(ATOM 1662 CA PHE B 113) 18.32600000 +1 19.11100000 +1 -11.41000000 +1
+ C(ATOM 1663 C PHE B 113) 18.36400000 +1 19.60600000 +1 -12.86000000 +1
+ O(ATOM 1664 O PHE B 113) 18.92200000 +1 18.96900000 +1 -13.73800000 +1
+ C(ATOM 1665 CB PHE B 113) 17.08300000 +1 18.27400000 +1 -11.17700000 +1
+ C(ATOM 1666 CG PHE B 113) 17.15400000 +1 17.41000000 +1 -9.95800000 +1
+ C(ATOM 1667 CD1 PHE B 113) 18.05900000 +1 16.37500000 +1 -9.87600000 +1
+ C(ATOM 1668 CD2 PHE B 113) 16.24100000 +1 17.55600000 +1 -8.93100000 +1
+ C(ATOM 1669 CE1 PHE B 113) 18.14700000 +1 15.57600000 +1 -8.75100000 +1
+ C(ATOM 1670 CE2 PHE B 113) 16.30200000 +1 16.74600000 +1 -7.80500000 +1
+ C(ATOM 1671 CZ PHE B 113) 17.23400000 +1 15.74800000 +1 -7.72100000 +1
+ H(ATOM 1672 H PHE B 113) 17.58953447 +1 20.36422931 +1 -9.84449810 +1
+ H(ATOM 1673 HA PHE B 113) 19.21821935 +1 18.51250242 +1 -11.22602911 +1
+ H(ATOM 1674 1HB PHE B 113) 16.94580391 +1 17.64060276 +1 -12.05340468 +1
+ H(ATOM 1675 2HB PHE B 113) 16.24091258 +1 18.95896199 +1 -11.07792506 +1
+ H(ATOM 1676 HD1 PHE B 113) 18.72865802 +1 16.16914068 +1 -10.71103298 +1
+ H(ATOM 1677 HD2 PHE B 113) 15.46084472 +1 18.31417697 +1 -8.99901045 +1
+ H(ATOM 1678 HE1 PHE B 113) 18.92856021 +1 14.81959040 +1 -8.67952859 +1
+ H(ATOM 1679 HE2 PHE B 113) 15.60223053 +1 16.90861038 +1 -6.98525580 +1
+ H(ATOM 1680 HZ PHE B 113) 17.25565721 +1 15.09452420 +1 -6.84887596 +1
+ N(ATOM 1681 N LYS B 114) 17.82600000 +1 20.77700000 +1 -13.10600000 +1
+ C(ATOM 1682 CA LYS B 114) 17.85000000 +1 21.28800000 +1 -14.46000000 +1
+ C(ATOM 1683 C LYS B 114) 19.30800000 +1 21.58700000 +1 -14.92200000 +1
+ O(ATOM 1684 O LYS B 114) 19.55900000 +1 21.59400000 +1 -16.10800000 +1
+ C(ATOM 1685 CB LYS B 114) 16.91900000 +1 22.50300000 +1 -14.62100000 +1
+ C(ATOM 1686 CG LYS B 114) 17.39500000 +1 23.73100000 +1 -13.89000000 +1
+ C(ATOM 1687 CD LYS B 114) 16.49300000 +1 24.93800000 +1 -14.17400000 +1
+ C(ATOM 1688 CE LYS B 114) 17.02700000 +1 25.78100000 +1 -15.33100000 +1
+ N(ATOM 1689 NZ LYS B 114) 18.13200000 +1 26.69400000 +1 -14.89900000 +1
+ H(ATOM 1690 H LYS B 114) 17.40409769 +1 21.30640922 +1 -12.35645059 +1
+ H(ATOM 1691 HA LYS B 114) 17.44059000 +1 20.47162182 +1 -15.05498749 +1
+ H(ATOM 1692 1HB LYS B 114) 15.93859176 +1 22.21975785 +1 -14.23802014 +1
+ H(ATOM 1693 2HB LYS B 114) 16.85155835 +1 22.72751828 +1 -15.68549198 +1
+ H(ATOM 1694 1HG LYS B 114) 17.38571346 +1 23.53197126 +1 -12.81836512 +1
+ H(ATOM 1695 2HG LYS B 114) 18.40810266 +1 23.96729529 +1 -14.21540366 +1
+ H(ATOM 1696 1HD LYS B 114) 16.44561569 +1 25.55570658 +1 -13.27717599 +1
+ H(ATOM 1697 2HD LYS B 114) 15.49703777 +1 24.57582630 +1 -14.42893026 +1
+ H(ATOM 1698 1HE LYS B 114) 17.41180242 +1 25.11749610 +1 -16.10546089 +1
+ H(ATOM 1699 2HE LYS B 114) 16.21545990 +1 26.38850364 +1 -15.73155211 +1
+ H(ATOM 1700 1HZ LYS B 114) 18.96608650 +1 26.47183976 +1 -15.42344688 +1
+ H(ATOM 1701 2HZ LYS B 114) 17.85754894 +1 27.64956235 +1 -15.07698095 +1
+ N(ATOM 1702 N ASP B 115) 20.24300000 +1 21.76100000 +1 -13.98400000 +1
+ C(ATOM 1703 CA ASP B 115) 21.64200000 +1 21.99800000 +1 -14.30200000 +1
+ C(ATOM 1704 C ASP B 115) 22.51500000 +1 20.85200000 +1 -13.77500000 +1
+ O(ATOM 1705 O ASP B 115) 23.69200000 +1 21.05500000 +1 -13.31900000 +1
+ C(ATOM 1706 CB ASP B 115) 22.07100000 +1 23.31100000 +1 -13.67500000 +1
+ C(ATOM 1707 CG ASP B 115) 21.47700000 +1 24.49500000 +1 -14.37700000 +1
+ O(ATOM 1708 OD1 ASP B 115) 21.68700000 +1 24.64900000 +1 -15.60300000 +1
+ O(ATOM 1709 OD2 ASP B 115) 20.82500000 +1 25.29700000 +1 -13.70100000 +1
+ H(ATOM 1710 H ASP B 115) 19.98974058 +1 21.73056998 +1 -13.00674175 +1
+ H(ATOM 1711 HA ASP B 115) 21.71359145 +1 22.04966393 +1 -15.38841866 +1
+ H(ATOM 1712 1HB ASP B 115) 23.15782131 +1 23.37655847 +1 -13.72620083 +1
+ H(ATOM 1713 2HB ASP B 115) 21.74693295 +1 23.31612431 +1 -12.63430106 +1
+ H(ATOM 1714 HD1 ASP B 115) 21.25514337 +1 25.49318026 +1 -15.92058391 +1
+ N(ATOM 1715 N MET B 116) 21.91500000 +1 19.67600000 +1 -13.80600000 +1
+ C(ATOM 1716 CA MET B 116) 22.62900000 +1 18.41600000 +1 -13.52200000 +1
+ C(ATOM 1717 C MET B 116) 22.43500000 +1 17.49000000 +1 -14.69800000 +1
+ O(ATOM 1718 O MET B 116) 21.57900000 +1 17.75100000 +1 -15.57600000 +1
+ C(ATOM 1719 CB MET B 116) 22.13500000 +1 17.76900000 +1 -12.23900000 +1
+ C(ATOM 1720 CG MET B 116) 22.47100000 +1 18.62700000 +1 -11.01200000 +1
+ S(ATOM 1721 SD MET B 116) 21.54700000 +1 18.32400000 +1 -9.49600000 +1
+ C(ATOM 1722 CE MET B 116) 22.17700000 +1 16.76400000 +1 -8.97200000 +1
+ H(ATOM 1723 H MET B 116) 20.93202133 +1 19.61634475 +1 -14.03026366 +1
+ H(ATOM 1724 HA MET B 116) 23.68482674 +1 18.65171596 +1 -13.38870376 +1
+ H(ATOM 1725 1HB MET B 116) 21.05316156 +1 17.64866238 +1 -12.29596011 +1
+ H(ATOM 1726 2HB MET B 116) 22.61186064 +1 16.79536755 +1 -12.12611164 +1
+ H(ATOM 1727 1HG MET B 116) 23.51787077 +1 18.47548630 +1 -10.74893122 +1
+ H(ATOM 1728 2HG MET B 116) 22.29643349 +1 19.67546365 +1 -11.25355848 +1
+ H(ATOM 1729 1HE MET B 116) 21.68574639 +1 16.46637005 +1 -8.04561654 +1
+ H(ATOM 1730 2HE MET B 116) 21.98387752 +1 16.01698587 +1 -9.74191792 +1
+ H(ATOM 1731 3HE MET B 116) 23.25107657 +1 16.84367147 +1 -8.80433371 +1
+ N(ATOM 1732 N TRP B 117) 23.25500000 +1 16.46400000 +1 -14.75900000 +1
+ C(ATOM 1733 CA TRP B 117) 23.00500000 +1 15.34200000 +1 -15.70800000 +1
+ C(ATOM 1734 C TRP B 117) 21.52000000 +1 14.87500000 +1 -15.57600000 +1
+ O(ATOM 1735 O TRP B 117) 21.05400000 +1 14.72800000 +1 -14.48100000 +1
+ C(ATOM 1736 CB TRP B 117) 23.92600000 +1 14.17200000 +1 -15.40800000 +1
+ C(ATOM 1737 CG TRP B 117) 25.34400000 +1 14.40600000 +1 -15.94000000 +1
+ C(ATOM 1738 CD1 TRP B 117) 26.42900000 +1 14.86500000 +1 -15.24400000 +1
+ N(ATOM 1739 NE1 TRP B 117) 27.52600000 +1 14.93900000 +1 -16.08600000 +1
+ C(ATOM 1740 CD2 TRP B 117) 25.78500000 +1 14.16100000 +1 -17.27100000 +1
+ C(ATOM 1741 CE2 TRP B 117) 27.15400000 +1 14.48300000 +1 -17.32600000 +1
+ C(ATOM 1742 CE3 TRP B 117) 25.17000000 +1 13.64900000 +1 -18.41300000 +1
+ C(ATOM 1743 CZ2 TRP B 117) 27.90000000 +1 14.38400000 +1 -18.51400000 +1
+ C(ATOM 1744 CZ3 TRP B 117) 25.93800000 +1 13.54100000 +1 -19.59500000 +1
+ C(ATOM 1745 CH2 TRP B 117) 27.25600000 +1 13.91400000 +1 -19.62200000 +1
+ H(ATOM 1746 H TRP B 117) 24.06615506 +1 16.42940648 +1 -14.15822486 +1
+ H(ATOM 1747 HA TRP B 117) 23.23211682 +1 15.71450052 +1 -16.70688003 +1
+ H(ATOM 1748 1HB TRP B 117) 23.98160660 +1 14.03187190 +1 -14.32847602 +1
+ H(ATOM 1749 2HB TRP B 117) 23.52479568 +1 13.27467952 +1 -15.87911681 +1
+ H(ATOM 1750 HD1 TRP B 117) 26.33473161 +1 15.10750501 +1 -14.18550825 +1
+ H(ATOM 1751 HE1 TRP B 117) 28.47256519 +1 15.25312447 +1 -15.92650031 +1
+ H(ATOM 1752 HE3 TRP B 117) 24.12393250 +1 13.34459198 +1 -18.37866995 +1
+ H(ATOM 1753 HZ2 TRP B 117) 28.95149015 +1 14.66505757 +1 -18.57295012 +1
+ H(ATOM 1754 HZ3 TRP B 117) 25.46296636 +1 13.15254127 +1 -20.49585673 +1
+ H(ATOM 1755 HH2 TRP B 117) 27.79152695 +1 13.82577721 +1 -20.56726590 +1
+ N(ATOM 1756 N PRO B 118) 20.81600000 +1 14.69000000 +1 -16.69400000 +1
+ C(ATOM 1757 CA PRO B 118) 19.39200000 +1 14.36000000 +1 -16.58200000 +1
+ C(ATOM 1758 C PRO B 118) 19.08200000 +1 13.04100000 +1 -15.84200000 +1
+ O(ATOM 1759 O PRO B 118) 17.96900000 +1 12.88700000 +1 -15.42300000 +1
+ C(ATOM 1760 CD PRO B 118) 21.25900000 +1 14.95700000 +1 -18.07700000 +1
+ C(ATOM 1761 CB PRO B 118) 18.89800000 +1 14.31400000 +1 -18.03000000 +1
+ C(ATOM 1762 CG PRO B 118) 20.10800000 +1 14.63500000 +1 -18.91600000 +1
+ H(ATOM 1763 HA PRO B 118) 18.92873464 +1 15.13335426 +1 -15.96929421 +1
+ H(ATOM 1764 1HD PRO B 118) 22.09615546 +1 14.32046756 +1 -18.36352608 +1
+ H(ATOM 1765 2HD PRO B 118) 21.52199383 +1 16.00477416 +1 -18.22227065 +1
+ H(ATOM 1766 1HB PRO B 118) 18.51025751 +1 13.31742663 +1 -18.24118069 +1
+ H(ATOM 1767 2HB PRO B 118) 18.10910980 +1 15.05492936 +1 -18.15952196 +1
+ H(ATOM 1768 1HG PRO B 118) 19.88033140 +1 15.49180778 +1 -19.55015096 +1
+ H(ATOM 1769 2HG PRO B 118) 20.34969379 +1 13.76962558 +1 -19.53309904 +1
+ N(ATOM 1770 N ASP B 119) 20.03700000 +1 12.12200000 +1 -15.70400000 +1
+ C(ATOM 1771 CA ASP B 119) 19.80200000 +1 10.91800000 +1 -14.94800000 +1
+ C(ATOM 1772 C ASP B 119) 19.60500000 +1 11.13300000 +1 -13.45500000 +1
+ O(ATOM 1773 O ASP B 119) 18.93000000 +1 10.33600000 +1 -12.81900000 +1
+ C(ATOM 1774 CB ASP B 119) 20.87000000 +1 9.82800000 +1 -15.20400000 +1
+ C(ATOM 1775 CG ASP B 119) 22.23900000 +1 10.27400000 +1 -14.83700000 +1
+ O(ATOM 1776 OD1 ASP B 119) 22.78800000 +1 11.16500000 +1 -15.54700000 +1
+ O(ATOM 1777 OD2 ASP B 119) 22.75500000 +1 9.82200000 +1 -13.80200000 +1
+ H(ATOM 1778 H ASP B 119) 20.94052697 +1 12.26436277 +1 -16.13233616 +1
+ H(ATOM 1779 HA ASP B 119) 18.83767230 +1 10.63114302 +1 -15.36738664 +1
+ H(ATOM 1780 1HB ASP B 119) 20.85111808 +1 9.57624418 +1 -16.26435960 +1
+ H(ATOM 1781 2HB ASP B 119) 20.61078835 +1 8.95205982 +1 -14.60932520 +1
+ H(ATOM 1782 HD1 ASP B 119) 23.66636232 +1 11.42753993 +1 -15.14755987 +1
+ N(ATOM 1783 N ASP B 120) 20.17000000 +1 12.19900000 +1 -12.90900000 +1
+ C(ATOM 1784 CA ASP B 120) 20.20600000 +1 12.40100000 +1 -11.46500000 +1
+ C(ATOM 1785 C ASP B 120) 18.83100000 +1 12.44600000 +1 -10.82600000 +1
+ O(ATOM 1786 O ASP B 120) 18.67000000 +1 11.90300000 +1 -9.77400000 +1
+ C(ATOM 1787 CB ASP B 120) 20.98100000 +1 13.63800000 +1 -11.12900000 +1
+ C(ATOM 1788 CG ASP B 120) 22.43700000 +1 13.49500000 +1 -11.44500000 +1
+ O(ATOM 1789 OD1 ASP B 120) 22.89600000 +1 12.44000000 +1 -11.90800000 +1
+ O(ATOM 1790 OD2 ASP B 120) 23.19200000 +1 14.42600000 +1 -11.24600000 +1
+ H(ATOM 1791 H ASP B 120) 20.59336921 +1 12.90294475 +1 -13.49663960 +1
+ H(ATOM 1792 HA ASP B 120) 20.72402791 +1 11.52132996 +1 -11.08299514 +1
+ H(ATOM 1793 1HB ASP B 120) 20.86694865 +1 13.83586780 +1 -10.06319485 +1
+ H(ATOM 1794 2HB ASP B 120) 20.57221922 +1 14.46695830 +1 -11.70677712 +1
+ H(ATOM 1795 HD1 ASP B 120) 23.88122963 +1 12.53040957 +1 -12.05342587 +1
+ N(ATOM 1796 N SER B 121) 17.86400000 +1 13.05200000 +1 -11.49900000 +1
+ C(ATOM 1797 CA SER B 121) 16.46600000 +1 13.08400000 +1 -11.01100000 +1
+ C(ATOM 1798 C SER B 121) 15.88600000 +1 11.69400000 +1 -10.83900000 +1
+ O(ATOM 1799 O SER B 121) 14.90500000 +1 11.49100000 +1 -10.07800000 +1
+ C(ATOM 1800 CB SER B 121) 15.56600000 +1 13.93600000 +1 -11.93200000 +1
+ O(ATOM 1801 OG SER B 121) 15.52900000 +1 13.56200000 +1 -13.29400000 +1
+ H(ATOM 1802 H SER B 121) 18.06952920 +1 13.51169403 +1 -12.37452221 +1
+ H(ATOM 1803 HA SER B 121) 16.53150503 +1 13.53933985 +1 -10.02283265 +1
+ H(ATOM 1804 1HB SER B 121) 14.53811473 +1 13.88084503 +1 -11.57351736 +1
+ H(ATOM 1805 2HB SER B 121) 15.91249017 +1 14.96922218 +1 -11.90971776 +1
+ H(ATOM 1806 HG SER B 121) 14.96938359 +1 14.07152594 +1 -13.93221061 +1
+ N(ATOM 1807 N TYR B 122) 16.40000000 +1 10.74300000 +1 -11.60200000 +1
+ C(ATOM 1808 CA TYR B 122) 15.91200000 +1 9.36000000 +1 -11.52700000 +1
+ C(ATOM 1809 C TYR B 122) 16.34000000 +1 8.63200000 +1 -10.28000000 +1
+ O(ATOM 1810 O TYR B 122) 15.51300000 +1 7.90100000 +1 -9.72500000 +1
+ C(ATOM 1811 CB TYR B 122) 16.32400000 +1 8.51800000 +1 -12.71600000 +1
+ C(ATOM 1812 CG TYR B 122) 15.63000000 +1 8.85900000 +1 -14.00200000 +1
+ C(ATOM 1813 CD1 TYR B 122) 16.03300000 +1 9.91900000 +1 -14.77000000 +1
+ C(ATOM 1814 CD2 TYR B 122) 14.58400000 +1 8.08200000 +1 -14.46500000 +1
+ C(ATOM 1815 CE1 TYR B 122) 15.42100000 +1 10.22900000 +1 -15.96300000 +1
+ C(ATOM 1816 CE2 TYR B 122) 13.94100000 +1 8.36800000 +1 -15.66900000 +1
+ C(ATOM 1817 CZ TYR B 122) 14.37800000 +1 9.43800000 +1 -16.43000000 +1
+ O(ATOM 1818 OH TYR B 122) 13.74800000 +1 9.73300000 +1 -17.59000000 +1
+ H(ATOM 1819 H TYR B 122) 17.14202523 +1 10.96226343 +1 -12.25117032 +1
+ H(ATOM 1820 HA TYR B 122) 14.83273507 +1 9.51197481 +1 -11.51318411 +1
+ H(ATOM 1821 1HB TYR B 122) 16.10875007 +1 7.48036195 +1 -12.46090249 +1
+ H(ATOM 1822 2HB TYR B 122) 17.39773153 +1 8.65392444 +1 -12.84532576 +1
+ H(ATOM 1823 HD1 TYR B 122) 16.86165870 +1 10.54623932 +1 -14.44137318 +1
+ H(ATOM 1824 HD2 TYR B 122) 14.24456834 +1 7.22359070 +1 -13.88532800 +1
+ H(ATOM 1825 HE1 TYR B 122) 15.75458983 +1 11.09254185 +1 -16.53842446 +1
+ H(ATOM 1826 HE2 TYR B 122) 13.10379122 +1 7.76056057 +1 -16.01280051 +1
+ H(ATOM 1827 HH TYR B 122) 14.05505653 +1 10.49699785 +1 -18.13965769 +1
+ N(ATOM 1828 N TRP B 123) 17.60800000 +1 8.78100000 +1 -9.87500000 +1
+ C(ATOM 1829 CA TRP B 123) 18.19200000 +1 7.98500000 +1 -8.76700000 +1
+ C(ATOM 1830 C TRP B 123) 18.36600000 +1 8.69000000 +1 -7.42300000 +1
+ O(ATOM 1831 O TRP B 123) 18.62100000 +1 8.06000000 +1 -6.36500000 +1
+ C(ATOM 1832 CB TRP B 123) 19.52000000 +1 7.28500000 +1 -9.19200000 +1
+ C(ATOM 1833 CG TRP B 123) 20.61700000 +1 8.17500000 +1 -9.65000000 +1
+ C(ATOM 1834 CD1 TRP B 123) 20.92300000 +1 8.52400000 +1 -10.96700000 +1
+ N(ATOM 1835 NE1 TRP B 123) 22.01900000 +1 9.32100000 +1 -11.00700000 +1
+ C(ATOM 1836 CD2 TRP B 123) 21.61900000 +1 8.80400000 +1 -8.84300000 +1
+ C(ATOM 1837 CE2 TRP B 123) 22.49300000 +1 9.51200000 +1 -9.74100000 +1
+ C(ATOM 1838 CE3 TRP B 123) 21.88900000 +1 8.82300000 +1 -7.46800000 +1
+ C(ATOM 1839 CZ2 TRP B 123) 23.57300000 +1 10.24900000 +1 -9.30200000 +1
+ C(ATOM 1840 CZ3 TRP B 123) 22.96000000 +1 9.56000000 +1 -7.02800000 +1
+ C(ATOM 1841 CH2 TRP B 123) 23.80400000 +1 10.26800000 +1 -7.94700000 +1
+ H(ATOM 1842 H TRP B 123) 18.20689329 +1 9.45622074 +1 -10.32832524 +1
+ H(ATOM 1843 HA TRP B 123) 17.38040229 +1 7.27684121 +1 -8.59990635 +1
+ H(ATOM 1844 1HB TRP B 123) 19.25832945 +1 6.60027365 +1 -9.99870834 +1
+ H(ATOM 1845 2HB TRP B 123) 19.85920528 +1 6.72236533 +1 -8.32224026 +1
+ H(ATOM 1846 HD1 TRP B 123) 20.30493059 +1 8.15605432 +1 -11.78596653 +1
+ H(ATOM 1847 HE1 TRP B 123) 22.35675780 +1 9.67113874 +1 -11.89211159 +1
+ H(ATOM 1848 HE3 TRP B 123) 21.27550338 +1 8.27337052 +1 -6.75411673 +1
+ H(ATOM 1849 HZ2 TRP B 123) 24.22986157 +1 10.80054338 +1 -9.97463123 +1
+ H(ATOM 1850 HZ3 TRP B 123) 23.18261103 +1 9.61528627 +1 -5.96240732 +1
+ H(ATOM 1851 HH2 TRP B 123) 24.64646040 +1 10.83124244 +1 -7.54560442 +1
+ N(ATOM 1852 N PHE B 124) 18.35700000 +1 10.01700000 +1 -7.44800000 +1
+ C(ATOM 1853 CA PHE B 124) 18.49400000 +1 10.76000000 +1 -6.23100000 +1
+ C(ATOM 1854 C PHE B 124) 17.43600000 +1 10.37700000 +1 -5.18600000 +1
+ O(ATOM 1855 O PHE B 124) 17.74800000 +1 10.27100000 +1 -4.00000000 +1
+ C(ATOM 1856 CB PHE B 124) 18.44800000 +1 12.25000000 +1 -6.52000000 +1
+ C(ATOM 1857 CG PHE B 124) 19.76200000 +1 12.91600000 +1 -6.39200000 +1
+ C(ATOM 1858 CD1 PHE B 124) 20.77700000 +1 12.67400000 +1 -7.29000000 +1
+ C(ATOM 1859 CD2 PHE B 124) 20.00200000 +1 13.76300000 +1 -5.34200000 +1
+ C(ATOM 1860 CE1 PHE B 124) 21.98200000 +1 13.31000000 +1 -7.15300000 +1
+ C(ATOM 1861 CE2 PHE B 124) 21.17800000 +1 14.41000000 +1 -5.21900000 +1
+ C(ATOM 1862 CZ PHE B 124) 22.18700000 +1 14.17400000 +1 -6.11000000 +1
+ H(ATOM 1863 H PHE B 124) 18.25341148 +1 10.50485239 +1 -8.32627642 +1
+ H(ATOM 1864 HA PHE B 124) 19.47921568 +1 10.47102457 +1 -5.86501738 +1
+ H(ATOM 1865 1HB PHE B 124) 17.75055713 +1 12.70267408 +1 -5.81518824 +1
+ H(ATOM 1866 2HB PHE B 124) 18.08272368 +1 12.37860031 +1 -7.53888918 +1
+ H(ATOM 1867 HD1 PHE B 124) 20.62012194 +1 11.97465350 +1 -8.11122089 +1
+ H(ATOM 1868 HD2 PHE B 124) 19.21928086 +1 13.90879623 +1 -4.59755779 +1
+ H(ATOM 1869 HE1 PHE B 124) 22.77894835 +1 13.12889229 +1 -7.87423042 +1
+ H(ATOM 1870 HE2 PHE B 124) 21.32556591 +1 15.12292925 +1 -4.40779338 +1
+ H(ATOM 1871 HZ PHE B 124) 23.14884309 +1 14.67223319 +1 -5.98866757 +1
+ N(ATOM 1872 N PRO B 125) 16.18700000 +1 10.14500000 +1 -5.60300000 +1
+ C(ATOM 1873 CA PRO B 125) 15.23400000 +1 9.78200000 +1 -4.52400000 +1
+ C(ATOM 1874 C PRO B 125) 15.73900000 +1 8.54800000 +1 -3.72600000 +1
+ O(ATOM 1875 O PRO B 125) 15.67400000 +1 8.50900000 +1 -2.51200000 +1
+ C(ATOM 1876 CD PRO B 125) 15.52300000 +1 10.41900000 +1 -6.87300000 +1
+ C(ATOM 1877 CB PRO B 125) 13.93500000 +1 9.46800000 +1 -5.28800000 +1
+ C(ATOM 1878 CG PRO B 125) 14.03400000 +1 10.26100000 +1 -6.52700000 +1
+ H(ATOM 1879 HA PRO B 125) 15.12485811 +1 10.59541597 +1 -3.80668381 +1
+ H(ATOM 1880 1HD PRO B 125) 15.78500659 +1 9.70057785 +1 -7.64973816 +1
+ H(ATOM 1881 2HD PRO B 125) 15.69850490 +1 11.43359771 +1 -7.23061645 +1
+ H(ATOM 1882 1HB PRO B 125) 13.04887042 +1 9.78130930 +1 -4.73599308 +1
+ H(ATOM 1883 2HB PRO B 125) 13.85718115 +1 8.41224233 +1 -5.54765357 +1
+ H(ATOM 1884 1HG PRO B 125) 13.51146042 +1 9.73631695 +1 -7.32685004 +1
+ H(ATOM 1885 2HG PRO B 125) 13.57659522 +1 11.23644625 +1 -6.36151439 +1
+ N(ATOM 1886 N LEU B 126) 16.32100000 +1 7.55900000 +1 -4.42000000 +1
+ C(ATOM 1887 CA LEU B 126) 16.91300000 +1 6.42600000 +1 -3.69500000 +1
+ C(ATOM 1888 C LEU B 126) 18.03600000 +1 6.88000000 +1 -2.79600000 +1
+ O(ATOM 1889 O LEU B 126) 18.08800000 +1 6.47200000 +1 -1.64800000 +1
+ C(ATOM 1890 CB LEU B 126) 17.36600000 +1 5.30300000 +1 -4.64300000 +1
+ C(ATOM 1891 CG LEU B 126) 16.19900000 +1 4.65200000 +1 -5.41500000 +1
+ C(ATOM 1892 CD1 LEU B 126) 16.75900000 +1 3.63000000 +1 -6.43900000 +1
+ C(ATOM 1893 CD2 LEU B 126) 15.22300000 +1 4.00400000 +1 -4.48300000 +1
+ H(ATOM 1894 H LEU B 126) 16.34873700 +1 7.59847437 +1 -5.42884708 +1
+ H(ATOM 1895 HA LEU B 126) 16.10967509 +1 6.04719638 +1 -3.06311638 +1
+ H(ATOM 1896 1HB LEU B 126) 18.06162472 +1 5.71485099 +1 -5.37415321 +1
+ H(ATOM 1897 2HB LEU B 126) 17.85723202 +1 4.52352685 +1 -4.06058030 +1
+ H(ATOM 1898 HG LEU B 126) 15.62931939 +1 5.42497542 +1 -5.93082265 +1
+ H(ATOM 1899 1HD1 LEU B 126) 17.46497298 +1 4.12983592 +1 -7.10222410 +1
+ H(ATOM 1900 2HD1 LEU B 126) 17.26685856 +1 2.82481590 +1 -5.90809677 +1
+ H(ATOM 1901 3HD1 LEU B 126) 15.93863441 +1 3.21727281 +1 -7.02615974 +1
+ H(ATOM 1902 1HD2 LEU B 126) 14.84777143 +1 4.74499054 +1 -3.77714128 +1
+ H(ATOM 1903 2HD2 LEU B 126) 14.39118575 +1 3.59382636 +1 -5.05566276 +1
+ H(ATOM 1904 3HD2 LEU B 126) 15.71940990 +1 3.20136944 +1 -3.93759978 +1
+ N(ATOM 1905 N LEU B 127) 18.93600000 +1 7.71200000 +1 -3.29900000 +1
+ C(ATOM 1906 CA LEU B 127) 20.04600000 +1 8.26900000 +1 -2.47800000 +1
+ C(ATOM 1907 C LEU B 127) 19.51200000 +1 8.90000000 +1 -1.19500000 +1
+ O(ATOM 1908 O LEU B 127) 20.00500000 +1 8.64700000 +1 -0.07500000 +1
+ C(ATOM 1909 CB LEU B 127) 20.79800000 +1 9.34400000 +1 -3.27900000 +1
+ C(ATOM 1910 CG LEU B 127) 21.99500000 +1 9.97300000 +1 -2.61200000 +1
+ C(ATOM 1911 CD1 LEU B 127) 23.16400000 +1 8.95800000 +1 -2.62200000 +1
+ C(ATOM 1912 CD2 LEU B 127) 22.38400000 +1 11.32700000 +1 -3.27300000 +1
+ H(ATOM 1913 H LEU B 127) 18.88222063 +1 7.98781938 +1 -4.26911930 +1
+ H(ATOM 1914 HA LEU B 127) 20.69697213 +1 7.43047200 +1 -2.23060140 +1
+ H(ATOM 1915 1HB LEU B 127) 20.06620764 +1 10.12086095 +1 -3.50051073 +1
+ H(ATOM 1916 2HB LEU B 127) 21.11895590 +1 8.86156740 +1 -4.20222592 +1
+ H(ATOM 1917 HG LEU B 127) 21.71708448 +1 10.19625623 +1 -1.58194193 +1
+ H(ATOM 1918 1HD1 LEU B 127) 22.84299912 +1 8.02944921 +1 -2.14992812 +1
+ H(ATOM 1919 2HD1 LEU B 127) 23.46279430 +1 8.75807121 +1 -3.65100459 +1
+ H(ATOM 1920 3HD1 LEU B 127) 24.00923973 +1 9.37186996 +1 -2.07210778 +1
+ H(ATOM 1921 1HD2 LEU B 127) 21.53113022 +1 12.00502302 +1 -3.24141016 +1
+ H(ATOM 1922 2HD2 LEU B 127) 23.21989573 +1 11.76909462 +1 -2.73084627 +1
+ H(ATOM 1923 3HD2 LEU B 127) 22.67345030 +1 11.15529586 +1 -4.30974308 +1
+ N(ATOM 1924 N LEU B 128) 18.51700000 +1 9.73500000 +1 -1.35600000 +1
+ C(ATOM 1925 CA LEU B 128) 18.02700000 +1 10.50700000 +1 -0.20300000 +1
+ C(ATOM 1926 C LEU B 128) 17.35600000 +1 9.57300000 +1 0.86800000 +1
+ O(ATOM 1927 O LEU B 128) 17.39700000 +1 9.88100000 +1 2.09900000 +1
+ C(ATOM 1928 CB LEU B 128) 17.06500000 +1 11.62700000 +1 -0.63100000 +1
+ C(ATOM 1929 CG LEU B 128) 17.60000000 +1 12.74400000 +1 -1.53900000 +1
+ C(ATOM 1930 CD1 LEU B 128) 16.50000000 +1 13.56200000 +1 -2.17200000 +1
+ C(ATOM 1931 CD2 LEU B 128) 18.65400000 +1 13.67000000 +1 -0.89200000 +1
+ H(ATOM 1932 H LEU B 128) 18.09232936 +1 9.84514383 +1 -2.26573798 +1
+ H(ATOM 1933 HA LEU B 128) 18.92849287 +1 10.96918270 +1 0.19924091 +1
+ H(ATOM 1934 1HB LEU B 128) 16.70899777 +1 12.06689922 +1 0.30058526 +1
+ H(ATOM 1935 2HB LEU B 128) 16.24549767 +1 11.11864740 +1 -1.13902910 +1
+ H(ATOM 1936 HG LEU B 128) 18.10369511 +1 12.20042541 +1 -2.33832340 +1
+ H(ATOM 1937 1HD1 LEU B 128) 15.76530915 +1 12.89530470 +1 -2.62349389 +1
+ H(ATOM 1938 2HD1 LEU B 128) 16.01641726 +1 14.17248926 +1 -1.40940535 +1
+ H(ATOM 1939 3HD1 LEU B 128) 16.92418386 +1 14.20872004 +1 -2.94006331 +1
+ H(ATOM 1940 1HD2 LEU B 128) 19.44029344 +1 13.06540632 +1 -0.43999436 +1
+ H(ATOM 1941 2HD2 LEU B 128) 19.08653781 +1 14.31706113 +1 -1.65510087 +1
+ H(ATOM 1942 3HD2 LEU B 128) 18.17877121 +1 14.28083035 +1 -0.12444292 +1
+ N(ATOM 1943 N GLN B 129) 16.81300000 +1 8.43500000 +1 0.43200000 +1
+ C(ATOM 1944 CA GLN B 129) 16.16000000 +1 7.46500000 +1 1.33100000 +1
+ C(ATOM 1945 C GLN B 129) 17.15600000 +1 6.43300000 +1 1.92700000 +1
+ O(ATOM 1946 O GLN B 129) 16.74000000 +1 5.48200000 +1 2.57200000 +1
+ C(ATOM 1947 CB GLN B 129) 15.00400000 +1 6.77000000 +1 0.57700000 +1
+ C(ATOM 1948 CG GLN B 129) 13.91000000 +1 7.72900000 +1 0.12500000 +1
+ C(ATOM 1949 CD GLN B 129) 12.96100000 +1 7.16900000 +1 -0.92900000 +1
+ O(ATOM 1950 OE1 GLN B 129) 12.57800000 +1 5.99500000 +1 -0.90700000 +1
+ N(ATOM 1951 NE2 GLN B 129) 12.54600000 +1 8.02900000 +1 -1.84300000 +1
+ H(ATOM 1952 H GLN B 129) 16.83867753 +1 8.20759400 +1 -0.55173125 +1
+ H(ATOM 1953 HA GLN B 129) 15.77352757 +1 8.05842723 +1 2.15960315 +1
+ H(ATOM 1954 1HB GLN B 129) 14.57057026 +1 6.02776156 +1 1.24731393 +1
+ H(ATOM 1955 2HB GLN B 129) 15.42825844 +1 6.27778810 +1 -0.29811840 +1
+ H(ATOM 1956 1HG GLN B 129) 13.30169560 +1 8.00479042 +1 0.98639735 +1
+ H(ATOM 1957 2HG GLN B 129) 14.37236302 +1 8.61820650 +1 -0.30352332 +1
+ H(ATOM 1958 1HE2 GLN B 129) 12.83123982 +1 7.70254014 +1 -2.75522925 +1
+ H(ATOM 1959 2HE2 GLN B 129) 11.53903486 +1 8.09429432 +1 -1.79989702 +1
+ N(ATOM 1960 N LYS B 130) 18.45100000 +1 6.62600000 +1 1.68200000 +1
+ C(ATOM 1961 CA LYS B 130) 19.54400000 +1 5.72100000 +1 2.13100000 +1
+ C(ATOM 1962 C LYS B 130) 19.24700000 +1 4.30900000 +1 1.63000000 +1
+ O(ATOM 1963 O LYS B 130) 19.29200000 +1 3.34200000 +1 2.39900000 +1
+ C(ATOM 1964 CB LYS B 130) 19.69700000 +1 5.71800000 +1 3.68000000 +1
+ C(ATOM 1965 CG LYS B 130) 19.73200000 +1 7.08600000 +1 4.41600000 +1
+ C(ATOM 1966 CD LYS B 130) 20.28000000 +1 8.24900000 +1 3.57400000 +1
+ C(ATOM 1967 CE LYS B 130) 21.37500000 +1 9.05300000 +1 4.30400000 +1
+ N(ATOM 1968 NZ LYS B 130) 20.85700000 +1 9.85900000 +1 5.45300000 +1
+ H(ATOM 1969 H LYS B 130) 18.75043838 +1 7.43466104 +1 1.15616355 +1
+ H(ATOM 1970 HA LYS B 130) 20.46375237 +1 6.10020268 +1 1.68562274 +1
+ H(ATOM 1971 1HB LYS B 130) 20.62813319 +1 5.18605497 +1 3.87525743 +1
+ H(ATOM 1972 2HB LYS B 130) 18.85235674 +1 5.13717181 +1 4.05056223 +1
+ H(ATOM 1973 1HG LYS B 130) 20.35920974 +1 6.96050971 +1 5.29858718 +1
+ H(ATOM 1974 2HG LYS B 130) 18.70970981 +1 7.31606889 +1 4.71615176 +1
+ H(ATOM 1975 1HD LYS B 130) 20.71053325 +1 7.85009633 +1 2.65551376 +1
+ H(ATOM 1976 2HD LYS B 130) 19.46332325 +1 8.93063003 +1 3.33626151 +1
+ H(ATOM 1977 1HE LYS B 130) 22.12199916 +1 8.36185527 +1 4.69439880 +1
+ H(ATOM 1978 2HE LYS B 130) 21.83903960 +1 9.74224650 +1 3.59851683 +1
+ H(ATOM 1979 1HZ LYS B 130) 21.31575296 +1 9.55624274 +1 6.30033923 +1
+ H(ATOM 1980 2HZ LYS B 130) 21.05356108 +1 10.83532086 +1 5.28488896 +1
+ N(ATOM 1981 N LYS B 131) 18.90000000 +1 4.21900000 +1 0.34700000 +1
+ C(ATOM 1982 CA LYS B 131) 18.68700000 +1 2.94900000 +1 -0.33800000 +1
+ C(ATOM 1983 C LYS B 131) 19.84400000 +1 2.76500000 +1 -1.29000000 +1
+ O(ATOM 1984 O LYS B 131) 20.37800000 +1 3.76100000 +1 -1.80700000 +1
+ C(ATOM 1985 CB LYS B 131) 17.38000000 +1 2.96700000 +1 -1.09600000 +1
+ C(ATOM 1986 CG LYS B 131) 16.09600000 +1 2.87400000 +1 -0.22400000 +1
+ C(ATOM 1987 CD LYS B 131) 14.84200000 +1 2.66300000 +1 -1.04800000 +1
+ C(ATOM 1988 CE LYS B 131) 13.55500000 +1 2.27000000 +1 -0.26600000 +1
+ N(ATOM 1989 NZ LYS B 131) 13.47900000 +1 0.81700000 +1 0.09100000 +1
+ H(ATOM 1990 H LYS B 131) 18.77157665 +1 5.05735861 +1 -0.20141798 +1
+ H(ATOM 1991 HA LYS B 131) 18.64145632 +1 2.15090114 +1 0.40298852 +1
+ H(ATOM 1992 1HB LYS B 131) 17.30819195 +1 3.89850556 +1 -1.65746327 +1
+ H(ATOM 1993 2HB LYS B 131) 17.35436266 +1 2.11819237 +1 -1.77935081 +1
+ H(ATOM 1994 1HG LYS B 131) 16.00003550 +1 3.80391239 +1 0.33649421 +1
+ H(ATOM 1995 2HG LYS B 131) 16.21416092 +1 2.03626356 +1 0.46326681 +1
+ H(ATOM 1996 1HD LYS B 131) 14.60507732 +1 3.58641145 +1 -1.57646848 +1
+ H(ATOM 1997 2HD LYS B 131) 15.01854352 +1 1.85999212 +1 -1.76361912 +1
+ H(ATOM 1998 1HE LYS B 131) 13.51781610 +1 2.83712486 +1 0.66410040 +1
+ H(ATOM 1999 2HE LYS B 131) 12.68325584 +1 2.50191897 +1 -0.87786249 +1
+ H(ATOM 2000 1HZ LYS B 131) 13.42757867 +1 0.72750584 +1 1.09571222 +1
+ H(ATOM 2001 2HZ LYS B 131) 12.65427053 +1 0.41690221 +1 -0.33307908 +1
+ N(ATOM 2002 N LYS B 132) 20.27100000 +1 1.53000000 +1 -1.46400000 +1
+ C(ATOM 2003 CA LYS B 132) 21.36600000 +1 1.21000000 +1 -2.37800000 +1
+ C(ATOM 2004 C LYS B 132) 20.76200000 +1 0.83600000 +1 -3.75200000 +1
+ O(ATOM 2005 O LYS B 132) 19.56100000 +1 0.41500000 +1 -3.85000000 +1
+ C(ATOM 2006 CB LYS B 132) 22.17700000 +1 0.06900000 +1 -1.78100000 +1
+ C(ATOM 2007 CG LYS B 132) 22.87800000 +1 0.45400000 +1 -0.40600000 +1
+ C(ATOM 2008 CD LYS B 132) 23.55800000 +1 -0.74500000 +1 0.24100000 +1
+ C(ATOM 2009 CE LYS B 132) 23.68100000 +1 -0.62200000 +1 1.77400000 +1
+ N(ATOM 2010 NZ LYS B 132) 24.95200000 +1 -1.15600000 +1 2.36500000 +1
+ H(ATOM 2011 H LYS B 132) 19.83896541 +1 0.77025707 +1 -0.95780163 +1
+ H(ATOM 2012 HA LYS B 132) 22.01339280 +1 2.08120990 +1 -2.47787929 +1
+ H(ATOM 2013 1HB LYS B 132) 21.51534222 +1 -0.77678481 +1 -1.59403200 +1
+ H(ATOM 2014 2HB LYS B 132) 22.95743730 +1 -0.21827442 +1 -2.48562120 +1
+ H(ATOM 2015 1HG LYS B 132) 22.11781386 +1 0.84001088 +1 0.27312638 +1
+ H(ATOM 2016 2HG LYS B 132) 23.62553490 +1 1.22252084 +1 -0.60264001 +1
+ H(ATOM 2017 1HD LYS B 132) 22.97765648 +1 -1.64181854 +1 0.02416386 +1
+ H(ATOM 2018 2HD LYS B 132) 24.56376040 +1 -0.84542919 +1 -0.16699509 +1
+ H(ATOM 2019 1HE LYS B 132) 23.62597514 +1 0.43075413 +1 2.05109386 +1
+ H(ATOM 2020 2HE LYS B 132) 22.86418201 +1 -1.17242036 +1 2.24084664 +1
+ H(ATOM 2021 1HZ LYS B 132) 25.43267809 +1 -0.40701264 +1 2.84256309 +1
+ H(ATOM 2022 2HZ LYS B 132) 24.72679637 +1 -1.89252295 +1 3.01838907 +1
+ N(ATOM 2023 N PHE B 133) 21.54000000 +1 1.05600000 +1 -4.81500000 +1
+ C(ATOM 2024 CA PHE B 133) 20.97600000 +1 0.91700000 +1 -6.15300000 +1
+ C(ATOM 2025 C PHE B 133) 21.99300000 +1 0.56500000 +1 -7.21100000 +1
+ O(ATOM 2026 O PHE B 133) 23.19500000 +1 0.89500000 +1 -7.15200000 +1
+ C(ATOM 2027 CB PHE B 133) 20.19400000 +1 2.16500000 +1 -6.59000000 +1
+ C(ATOM 2028 CG PHE B 133) 21.04700000 +1 3.43000000 +1 -6.56200000 +1
+ C(ATOM 2029 CD1 PHE B 133) 21.21200000 +1 4.14200000 +1 -5.39600000 +1
+ C(ATOM 2030 CD2 PHE B 133) 21.70300000 +1 3.86300000 +1 -7.68600000 +1
+ C(ATOM 2031 CE1 PHE B 133) 22.03600000 +1 5.30000000 +1 -5.37400000 +1
+ C(ATOM 2032 CE2 PHE B 133) 22.50400000 +1 5.00000000 +1 -7.66900000 +1
+ C(ATOM 2033 CZ PHE B 133) 22.66400000 +1 5.69800000 +1 -6.56400000 +1
+ H(ATOM 2034 H PHE B 133) 22.50771358 +1 1.31556200 +1 -4.68749316 +1
+ H(ATOM 2035 HA PHE B 133) 20.31467598 +1 0.06034123 +1 -6.02305273 +1
+ H(ATOM 2036 1HB PHE B 133) 19.34958344 +1 2.29131739 +1 -5.91242743 +1
+ H(ATOM 2037 2HB PHE B 133) 19.83422739 +1 2.00200240 +1 -7.60592099 +1
+ H(ATOM 2038 HD1 PHE B 133) 20.70978383 +1 3.81861152 +1 -4.48424410 +1
+ H(ATOM 2039 HD2 PHE B 133) 21.60304007 +1 3.31250437 +1 -8.62144780 +1
+ H(ATOM 2040 HE1 PHE B 133) 22.18531438 +1 5.87515002 +1 -4.46021246 +1
+ H(ATOM 2041 HE2 PHE B 133) 23.00266162 +1 5.31089989 +1 -8.58702933 +1
+ H(ATOM 2042 HZ PHE B 133) 23.28781704 +1 6.59182443 +1 -6.56949480 +1
+ N(ATOM 2043 N HIS B 134) 21.43500000 +1 -0.05200000 +1 -8.23300000 +1
+ C(ATOM 2044 CA HIS B 134) 22.13700000 +1 -0.30300000 +1 -9.49200000 +1
+ C(ATOM 2045 C HIS B 134) 21.35100000 +1 0.34900000 +1 -10.62100000 +1
+ O(ATOM 2046 O HIS B 134) 20.16300000 +1 0.10300000 +1 -10.78400000 +1
+ C(ATOM 2047 CB HIS B 134) 22.22900000 +1 -1.80800000 +1 -9.81300000 +1
+ C(ATOM 2048 CG HIS B 134) 23.31300000 +1 -2.54600000 +1 -9.10300000 +1
+ N(ATOM 2049 ND1 HIS B 134) 23.53400000 +1 -3.88500000 +1 -9.33700000 +1
+ C(ATOM 2050 CD2 HIS B 134) 24.24100000 +1 -2.16400000 +1 -8.20000000 +1
+ N(ATOM 2051 NE2 HIS B 134) 24.99400000 +1 -3.27000000 +1 -7.89200000 +1
+ C(ATOM 2052 CE1 HIS B 134) 24.54400000 +1 -4.30300000 +1 -8.58000000 +1
+ H(ATOM 2053 H HIS B 134) 20.40479829 +1 -0.40102635 +1 -8.16253700 +1
+ H(ATOM 2054 HA HIS B 134) 23.13009438 +1 0.12525417 +1 -9.35612534 +1
+ H(ATOM 2055 1HB HIS B 134) 22.38859534 +1 -1.89079448 +1 -10.88806949 +1
+ H(ATOM 2056 2HB HIS B 134) 21.26736529 +1 -2.24575801 +1 -9.54518177 +1
+ H(ATOM 2057 HD1 HIS B 134) 22.96777756 +1 -4.50250242 +1 -10.03426817 +1
+ H(ATOM 2058 HD2 HIS B 134) 24.27649099 +1 -1.12917229 +1 -7.85945337 +1
+ H(ATOM 2059 HE1 HIS B 134) 24.85310600 +1 -5.34776112 +1 -8.61205767 +1
+ N(ATOM 2060 N GLY B 135) 21.99700000 +1 1.24000000 +1 -11.39800000 +1
+ C(ATOM 2061 CA GLY B 135) 21.32600000 +1 1.90000000 +1 -12.46500000 +1
+ C(ATOM 2062 C GLY B 135) 22.13200000 +1 1.68700000 +1 -13.74500000 +1
+ O(ATOM 2063 O GLY B 135) 23.32800000 +1 1.39500000 +1 -13.72300000 +1
+ H(ATOM 2064 H GLY B 135) 22.97056219 +1 1.44714440 +1 -11.22662944 +1
+ H(ATOM 2065 1HA GLY B 135) 21.25636535 +1 2.96889444 +1 -12.26321869 +1
+ H(ATOM 2066 2HA GLY B 135) 20.32864167 +1 1.48144862 +1 -12.59987441 +1
+ N(ATOM 2067 N TYR B 136) 21.43400000 +1 1.91700000 +1 -14.83700000 +1
+ C(ATOM 2068 CA TYR B 136) 22.00100000 +1 1.85000000 +1 -16.19600000 +1
+ C(ATOM 2069 C TYR B 136) 21.29500000 +1 2.92900000 +1 -16.93600000 +1
+ O(ATOM 2070 O TYR B 136) 20.07100000 +1 3.00800000 +1 -16.89900000 +1
+ C(ATOM 2071 CB TYR B 136) 21.79200000 +1 0.53100000 +1 -16.89100000 +1
+ C(ATOM 2072 CG TYR B 136) 22.04400000 +1 0.61200000 +1 -18.39200000 +1
+ C(ATOM 2073 CD1 TYR B 136) 23.33200000 +1 0.55500000 +1 -18.90800000 +1
+ C(ATOM 2074 CD2 TYR B 136) 20.99200000 +1 0.73500000 +1 -19.28600000 +1
+ C(ATOM 2075 CE1 TYR B 136) 23.59400000 +1 0.59900000 +1 -20.29400000 +1
+ C(ATOM 2076 CE2 TYR B 136) 21.23900000 +1 0.77700000 +1 -20.67600000 +1
+ C(ATOM 2077 CZ TYR B 136) 22.55600000 +1 0.70700000 +1 -21.15800000 +1
+ O(ATOM 2078 OH TYR B 136) 22.80700000 +1 0.78600000 +1 -22.51200000 +1
+ H(ATOM 2079 H TYR B 136) 20.45460288 +1 2.15438337 +1 -14.76969161 +1
+ H(ATOM 2080 HA TYR B 136) 23.08224668 +1 1.97621840 +1 -16.14055145 +1
+ H(ATOM 2081 1HB TYR B 136) 22.47875330 +1 -0.20403405 +1 -16.47124430 +1
+ H(ATOM 2082 2HB TYR B 136) 20.76236925 +1 0.20805124 +1 -16.73716693 +1
+ H(ATOM 2083 HD1 TYR B 136) 24.18556992 +1 0.47318157 +1 -18.23507791 +1
+ H(ATOM 2084 HD2 TYR B 136) 19.96827375 +1 0.79982169 +1 -18.91737726 +1
+ H(ATOM 2085 HE1 TYR B 136) 24.61491860 +1 0.54733655 +1 -20.67235976 +1
+ H(ATOM 2086 HE2 TYR B 136) 20.40684818 +1 0.86378446 +1 -21.37463568 +1
+ H(ATOM 2087 HH TYR B 136) 23.73736923 +1 0.73612571 +1 -22.84670233 +1
+ N(ATOM 2088 N PHE B 137) 22.06200000 +1 3.76600000 +1 -17.63100000 +1
+ C(ATOM 2089 CA PHE B 137) 21.46100000 +1 4.77100000 +1 -18.50800000 +1
+ C(ATOM 2090 C PHE B 137) 22.15900000 +1 4.83000000 +1 -19.81800000 +1
+ O(ATOM 2091 O PHE B 137) 23.39200000 +1 4.97800000 +1 -19.82200000 +1
+ C(ATOM 2092 CB PHE B 137) 21.51300000 +1 6.18300000 +1 -17.92700000 +1
+ C(ATOM 2093 CG PHE B 137) 20.67600000 +1 6.36000000 +1 -16.70600000 +1
+ C(ATOM 2094 CD1 PHE B 137) 21.18800000 +1 5.98300000 +1 -15.49900000 +1
+ C(ATOM 2095 CD2 PHE B 137) 19.39400000 +1 6.86700000 +1 -16.76500000 +1
+ C(ATOM 2096 CE1 PHE B 137) 20.43400000 +1 6.08700000 +1 -14.34100000 +1
+ C(ATOM 2097 CE2 PHE B 137) 18.66200000 +1 7.01900000 +1 -15.62000000 +1
+ C(ATOM 2098 CZ PHE B 137) 19.17300000 +1 6.60900000 +1 -14.40500000 +1
+ H(ATOM 2099 H PHE B 137) 23.06762776 +1 3.71042068 +1 -17.55534457 +1
+ H(ATOM 2100 HA PHE B 137) 20.43605740 +1 4.41746688 +1 -18.62028091 +1
+ H(ATOM 2101 1HB PHE B 137) 21.16457900 +1 6.86946678 +1 -18.69866454 +1
+ H(ATOM 2102 2HB PHE B 137) 22.55227087 +1 6.39887051 +1 -17.67917753 +1
+ H(ATOM 2103 HD1 PHE B 137) 22.20398711 +1 5.59330371 +1 -15.43569913 +1
+ H(ATOM 2104 HD2 PHE B 137) 18.96502917 +1 7.14658606 +1 -17.72724511 +1
+ H(ATOM 2105 HE1 PHE B 137) 20.83913439 +1 5.75647526 +1 -13.38459030 +1
+ H(ATOM 2106 HE2 PHE B 137) 17.66887641 +1 7.46612889 +1 -15.66337391 +1
+ H(ATOM 2107 HZ PHE B 137) 18.57436714 +1 6.70046651 +1 -13.49870392 +1
+ N(ATOM 2108 N LYS B 138) 21.38000000 +1 4.74100000 +1 -20.90200000 +1
+ C(ATOM 2109 CA LYS B 138) 21.90900000 +1 4.91600000 +1 -22.27400000 +1
+ C(ATOM 2110 C LYS B 138) 21.56700000 +1 6.31400000 +1 -22.75100000 +1
+ O(ATOM 2111 O LYS B 138) 20.38200000 +1 6.67700000 +1 -22.83000000 +1
+ C(ATOM 2112 CB LYS B 138) 21.29900000 +1 3.85900000 +1 -23.20900000 +1
+ C(ATOM 2113 CG LYS B 138) 21.92400000 +1 3.87800000 +1 -24.63000000 +1
+ C(ATOM 2114 CD LYS B 138) 21.38600000 +1 2.76100000 +1 -25.53800000 +1
+ C(ATOM 2115 CE LYS B 138) 22.21800000 +1 2.64600000 +1 -26.76800000 +1
+ N(ATOM 2116 NZ LYS B 138) 21.89000000 +1 1.43400000 +1 -27.54800000 +1
+ H(ATOM 2117 H LYS B 138) 20.39375630 +1 4.54823652 +1 -20.80068064 +1
+ H(ATOM 2118 HA LYS B 138) 22.99182684 +1 4.79462981 +1 -22.24475417 +1
+ H(ATOM 2119 1HB LYS B 138) 21.46361620 +1 2.86985578 +1 -22.78168837 +1
+ H(ATOM 2120 2HB LYS B 138) 20.23008263 +1 4.04772799 +1 -23.30848564 +1
+ H(ATOM 2121 1HG LYS B 138) 23.00243464 +1 3.76049555 +1 -24.52383305 +1
+ H(ATOM 2122 2HG LYS B 138) 21.69809341 +1 4.84330650 +1 -25.08304477 +1
+ H(ATOM 2123 1HD LYS B 138) 20.36011685 +1 2.99318507 +1 -25.82392632 +1
+ H(ATOM 2124 2HD LYS B 138) 21.41641618 +1 1.81398462 +1 -24.99917097 +1
+ H(ATOM 2125 1HE LYS B 138) 22.04332823 +1 3.51857457 +1 -27.39744689 +1
+ H(ATOM 2126 2HE LYS B 138) 23.26883107 +1 2.59804355 +1 -26.48242296 +1
+ H(ATOM 2127 1HZ LYS B 138) 21.57987597 +1 1.70953548 +1 -28.46887094 +1
+ H(ATOM 2128 2HZ LYS B 138) 22.71543365 +1 0.85656637 +1 -27.62100473 +1
+ N(ATOM 2129 N PHE B 139) 22.60500000 +1 7.11300000 +1 -23.01400000 +1
+ C(ATOM 2130 CA PHE B 139) 22.50900000 +1 8.48400000 +1 -23.53500000 +1
+ C(ATOM 2131 C PHE B 139) 22.88100000 +1 8.58000000 +1 -25.01700000 +1
+ O(ATOM 2132 O PHE B 139) 23.78700000 +1 7.86200000 +1 -25.52700000 +1
+ C(ATOM 2133 CB PHE B 139) 23.50800000 +1 9.39600000 +1 -22.81300000 +1
+ C(ATOM 2134 CG PHE B 139) 23.05600000 +1 9.90400000 +1 -21.47900000 +1
+ C(ATOM 2135 CD1 PHE B 139) 23.14000000 +1 9.12800000 +1 -20.37100000 +1
+ C(ATOM 2136 CD2 PHE B 139) 22.61800000 +1 11.19800000 +1 -21.34600000 +1
+ C(ATOM 2137 CE1 PHE B 139) 22.77600000 +1 9.66100000 +1 -19.11000000 +1
+ C(ATOM 2138 CE2 PHE B 139) 22.24900000 +1 11.70000000 +1 -20.12300000 +1
+ C(ATOM 2139 CZ PHE B 139) 22.34000000 +1 10.91800000 +1 -19.00400000 +1
+ H(ATOM 2140 H PHE B 139) 23.54720743 +1 6.78558344 +1 -22.85543278 +1
+ H(ATOM 2141 HA PHE B 139) 21.46389999 +1 8.74260348 +1 -23.36473490 +1
+ H(ATOM 2142 1HB PHE B 139) 23.69400164 +1 10.24452422 +1 -23.47141479 +1
+ H(ATOM 2143 2HB PHE B 139) 24.42384218 +1 8.81975702 +1 -22.68155747 +1
+ H(ATOM 2144 HD1 PHE B 139) 23.48664133 +1 8.09777973 +1 -20.45215403 +1
+ H(ATOM 2145 HD2 PHE B 139) 22.56587976 +1 11.82978637 +1 -22.23269581 +1
+ H(ATOM 2146 HE1 PHE B 139) 22.85458601 +1 9.03464335 +1 -18.22140471 +1
+ H(ATOM 2147 HE2 PHE B 139) 21.88292913 +1 12.72366333 +1 -20.04422501 +1
+ H(ATOM 2148 HZ PHE B 139) 22.05852464 +1 11.31686679 +1 -18.02943502 +1
+ N(ATOM 2149 N GLN B 140) 22.21600000 +1 9.51600000 +1 -25.68200000 +1
+ C(ATOM 2150 CA GLN B 140) 22.54400000 +1 9.95900000 +1 -27.01400000 +1
+ C(ATOM 2151 C GLN B 140) 22.95400000 +1 11.37600000 +1 -26.81600000 +1
+ O(ATOM 2152 O GLN B 140) 22.11800000 +1 12.27200000 +1 -26.62100000 +1
+ C(ATOM 2153 CB GLN B 140) 21.31400000 +1 9.87800000 +1 -27.89000000 +1
+ C(ATOM 2154 CG GLN B 140) 21.44200000 +1 10.44600000 +1 -29.31600000 +1
+ C(ATOM 2155 CD GLN B 140) 20.34000000 +1 9.86100000 +1 -30.14900000 +1
+ O(ATOM 2156 OE1 GLN B 140) 19.25100000 +1 10.47600000 +1 -30.31600000 +1
+ N(ATOM 2157 NE2 GLN B 140) 20.57000000 +1 8.63700000 +1 -30.64000000 +1
+ H(ATOM 2158 H GLN B 140) 21.42067048 +1 9.96968494 +1 -25.25571262 +1
+ H(ATOM 2159 HA GLN B 140) 23.32867409 +1 9.34862198 +1 -27.46101817 +1
+ H(ATOM 2160 1HB GLN B 140) 21.02975441 +1 8.83221648 +1 -28.00679583 +1
+ H(ATOM 2161 2HB GLN B 140) 20.50394420 +1 10.43270621 +1 -27.41649116 +1
+ H(ATOM 2162 1HG GLN B 140) 22.40180399 +1 10.16795694 +1 -29.75139448 +1
+ H(ATOM 2163 2HG GLN B 140) 21.33978606 +1 11.53112774 +1 -29.30374882 +1
+ H(ATOM 2164 1HE2 GLN B 140) 19.86288955 +1 8.00507991 +1 -30.29247762 +1
+ H(ATOM 2165 2HE2 GLN B 140) 20.53240478 +1 8.67488311 +1 -31.64858885 +1
+ N(ATOM 2166 N GLY B 141) 24.25900000 +1 11.60100000 +1 -26.82300000 +1
+ C(ATOM 2167 CA GLY B 141) 24.78500000 +1 12.92000000 +1 -26.50000000 +1
+ C(ATOM 2168 C GLY B 141) 24.66500000 +1 13.21700000 +1 -25.01500000 +1
+ O(ATOM 2169 O GLY B 141) 24.50500000 +1 12.32700000 +1 -24.21500000 +1
+ H(ATOM 2170 H GLY B 141) 24.89893685 +1 10.85444517 +1 -27.05373082 +1
+ H(ATOM 2171 1HA GLY B 141) 24.22162334 +1 13.66780436 +1 -27.05811771 +1
+ H(ATOM 2172 2HA GLY B 141) 25.83628804 +1 12.95713949 +1 -26.78550678 +1
+ N(ATOM 2173 N GLN B 142) 24.68800000 +1 14.49200000 +1 -24.66600000 +1
+ C(ATOM 2174 CA GLN B 142) 24.72300000 +1 14.92700000 +1 -23.28200000 +1
+ C(ATOM 2175 C GLN B 142) 23.33500000 +1 15.03100000 +1 -22.68300000 +1
+ O(ATOM 2176 O GLN B 142) 23.23300000 +1 15.10700000 +1 -21.49800000 +1
+ C(ATOM 2177 CB GLN B 142) 25.36700000 +1 16.34500000 +1 -23.17100000 +1
+ C(ATOM 2178 CG GLN B 142) 26.78100000 +1 16.51800000 +1 -23.68300000 +1
+ C(ATOM 2179 CD GLN B 142) 27.82400000 +1 15.99600000 +1 -22.67300000 +1
+ O(ATOM 2180 OE1 GLN B 142) 27.99500000 +1 16.57300000 +1 -21.59200000 +1
+ N(ATOM 2181 NE2 GLN B 142) 28.52400000 +1 14.92800000 +1 -23.03500000 +1
+ H(ATOM 2182 H GLN B 142) 24.68149132 +1 15.21015850 +1 -25.37614506 +1
+ H(ATOM 2183 HA GLN B 142) 25.28999564 +1 14.13582637 +1 -22.79142868 +1
+ H(ATOM 2184 1HB GLN B 142) 25.34064354 +1 16.59454456 +1 -22.11027721 +1
+ H(ATOM 2185 2HB GLN B 142) 24.70487490 +1 17.00974755 +1 -23.72579820 +1
+ H(ATOM 2186 1HG GLN B 142) 26.89174151 +1 15.96227385 +1 -24.61413091 +1
+ H(ATOM 2187 2HG GLN B 142) 26.96791453 +1 17.57750014 +1 -23.85799263 +1
+ H(ATOM 2188 1HE2 GLN B 142) 29.50529400 +1 15.16675840 +1 -23.04751092 +1
+ H(ATOM 2189 2HE2 GLN B 142) 28.35859569 +1 14.18567065 +1 -22.37040346 +1
+ N(ATOM 2190 N ASP B 143) 22.28000000 +1 15.12800000 +1 -23.47000000 +1
+ C(ATOM 2191 CA ASP B 143) 20.98100000 +1 15.53900000 +1 -22.90800000 +1
+ C(ATOM 2192 C ASP B 143) 19.89000000 +1 14.45100000 +1 -22.92200000 +1
+ O(ATOM 2193 O ASP B 143) 18.84800000 +1 14.58600000 +1 -22.23300000 +1
+ C(ATOM 2194 CB ASP B 143) 20.41200000 +1 16.73200000 +1 -23.67500000 +1
+ C(ATOM 2195 CG ASP B 143) 21.30700000 +1 17.96100000 +1 -23.63500000 +1
+ O(ATOM 2196 OD1 ASP B 143) 22.20900000 +1 18.01000000 +1 -22.78700000 +1
+ O(ATOM 2197 OD2 ASP B 143) 21.07000000 +1 18.87400000 +1 -24.46800000 +1
+ H(ATOM 2198 H ASP B 143) 22.36394782 +1 14.92078372 +1 -24.45494374 +1
+ H(ATOM 2199 HA ASP B 143) 21.25733883 +1 15.77323735 +1 -21.87995831 +1
+ H(ATOM 2200 1HB ASP B 143) 19.44751207 +1 16.98081827 +1 -23.23233478 +1
+ H(ATOM 2201 2HB ASP B 143) 20.27687551 +1 16.42500927 +1 -24.71211044 +1
+ H(ATOM 2202 HD2 ASP B 143) 21.71222098 +1 19.62962438 +1 -24.33922105 +1
+ N(ATOM 2203 N THR B 144) 20.08800000 +1 13.43400000 +1 -23.76000000 +1
+ C(ATOM 2204 CA THR B 144) 19.02600000 +1 12.54500000 +1 -24.15300000 +1
+ C(ATOM 2205 C THR B 144) 19.25600000 +1 11.13800000 +1 -23.55800000 +1
+ O(ATOM 2206 O THR B 144) 20.08200000 +1 10.33600000 +1 -24.02400000 +1
+ C(ATOM 2207 CB THR B 144) 18.91700000 +1 12.45900000 +1 -25.68300000 +1
+ O(ATOM 2208 OG1 THR B 144) 18.90900000 +1 13.78300000 +1 -26.24400000 +1
+ C(ATOM 2209 CG2 THR B 144) 17.63000000 +1 11.69100000 +1 -26.04000000 +1
+ H(ATOM 2210 H THR B 144) 21.00775175 +1 13.26622451 +1 -24.14211006 +1
+ H(ATOM 2211 HA THR B 144) 18.12716231 +1 13.00391629 +1 -23.74119101 +1
+ H(ATOM 2212 HB THR B 144) 19.78989453 +1 11.98648880 +1 -26.13343124 +1
+ H(ATOM 2213 HG1 THR B 144) 19.67704211 +1 14.38917642 +1 -26.09313097 +1
+ H(ATOM 2214 1HG2 THR B 144) 17.53746525 +1 11.62099611 +1 -27.12380661 +1
+ H(ATOM 2215 2HG2 THR B 144) 17.67483275 +1 10.68882865 +1 -25.61368720 +1
+ H(ATOM 2216 3HG2 THR B 144) 16.76716533 +1 12.21982469 +1 -25.63507930 +1
+ N(ATOM 2217 N ILE B 145) 18.45900000 +1 10.79800000 +1 -22.55100000 +1
+ C(ATOM 2218 CA ILE B 145) 18.37700000 +1 9.41300000 +1 -22.12700000 +1
+ C(ATOM 2219 C ILE B 145) 17.47700000 +1 8.61600000 +1 -23.06000000 +1
+ O(ATOM 2220 O ILE B 145) 16.27900000 +1 8.92800000 +1 -23.24300000 +1
+ C(ATOM 2221 CB ILE B 145) 17.81000000 +1 9.30900000 +1 -20.66000000 +1
+ C(ATOM 2222 CG1 ILE B 145) 18.71800000 +1 10.03900000 +1 -19.68600000 +1
+ C(ATOM 2223 CG2 ILE B 145) 17.65900000 +1 7.86800000 +1 -20.28900000 +1
+ C(ATOM 2224 CD1 ILE B 145) 18.06900000 +1 10.53900000 +1 -18.40700000 +1
+ H(ATOM 2225 H ILE B 145) 17.91032755 +1 11.50365581 +1 -22.08077833 +1
+ H(ATOM 2226 HA ILE B 145) 19.40309920 +1 9.05442093 +1 -22.20849524 +1
+ H(ATOM 2227 HB ILE B 145) 16.82262427 +1 9.76167150 +1 -20.56901825 +1
+ H(ATOM 2228 1HG1 ILE B 145) 19.52073014 +1 9.36871383 +1 -19.37868782 +1
+ H(ATOM 2229 2HG1 ILE B 145) 19.13517509 +1 10.91678462 +1 -20.17951708 +1
+ H(ATOM 2230 1HG2 ILE B 145) 17.00307160 +1 7.37491218 +1 -21.00644152 +1
+ H(ATOM 2231 2HG2 ILE B 145) 18.63649295 +1 7.38581546 +1 -20.29927643 +1
+ H(ATOM 2232 3HG2 ILE B 145) 17.22738852 +1 7.79308939 +1 -19.29090184 +1
+ H(ATOM 2233 1HD1 ILE B 145) 18.81597808 +1 11.04250266 +1 -17.79331538 +1
+ H(ATOM 2234 2HD1 ILE B 145) 17.27041592 +1 11.23847268 +1 -18.65418704 +1
+ H(ATOM 2235 3HD1 ILE B 145) 17.65486609 +1 9.69483814 +1 -17.85565268 +1
+ N(ATOM 2236 N LEU B 146) 17.99300000 +1 7.59100000 +1 -23.67600000 +1
+ C(ATOM 2237 CA LEU B 146) 17.16300000 +1 6.79100000 +1 -24.59000000 +1
+ C(ATOM 2238 C LEU B 146) 16.43900000 +1 5.65500000 +1 -23.88800000 +1
+ O(ATOM 2239 O LEU B 146) 15.29400000 +1 5.26200000 +1 -24.22900000 +1
+ C(ATOM 2240 CB LEU B 146) 18.09000000 +1 6.14300000 +1 -25.59700000 +1
+ C(ATOM 2241 CG LEU B 146) 18.71200000 +1 7.09600000 +1 -26.62200000 +1
+ C(ATOM 2242 CD1 LEU B 146) 19.62400000 +1 6.33200000 +1 -27.63700000 +1
+ C(ATOM 2243 CD2 LEU B 146) 17.58200000 +1 7.79500000 +1 -27.37600000 +1
+ H(ATOM 2244 H LEU B 146) 18.96139913 +1 7.34656400 +1 -23.52581955 +1
+ H(ATOM 2245 HA LEU B 146) 16.43713039 +1 7.48243823 +1 -25.01793281 +1
+ H(ATOM 2246 1HB LEU B 146) 18.91606880 +1 5.67008683 +1 -25.06590352 +1
+ H(ATOM 2247 2HB LEU B 146) 17.53365803 +1 5.39441614 +1 -26.16109734 +1
+ H(ATOM 2248 HG LEU B 146) 19.31632550 +1 7.82838495 +1 -26.08674027 +1
+ H(ATOM 2249 1HD1 LEU B 146) 20.42971990 +1 5.83378417 +1 -27.09783728 +1
+ H(ATOM 2250 2HD1 LEU B 146) 19.03082084 +1 5.58967823 +1 -28.17103827 +1
+ H(ATOM 2251 3HD1 LEU B 146) 20.04711631 +1 7.04003543 +1 -28.34957170 +1
+ H(ATOM 2252 1HD2 LEU B 146) 16.94715169 +1 8.32706523 +1 -26.66749862 +1
+ H(ATOM 2253 2HD2 LEU B 146) 18.00446247 +1 8.50350304 +1 -28.08849484 +1
+ H(ATOM 2254 3HD2 LEU B 146) 16.98816700 +1 7.05314585 +1 -27.90996141 +1
+ N(ATOM 2255 N ASP B 147) 17.17000000 +1 5.04900000 +1 -22.96100000 +1
+ C(ATOM 2256 CA ASP B 147) 16.55100000 +1 4.02700000 +1 -22.09400000 +1
+ C(ATOM 2257 C ASP B 147) 17.32000000 +1 3.92800000 +1 -20.78800000 +1
+ O(ATOM 2258 O ASP B 147) 18.43000000 +1 4.40800000 +1 -20.65800000 +1
+ C(ATOM 2259 CB ASP B 147) 16.42700000 +1 2.66700000 +1 -22.83200000 +1
+ C(ATOM 2260 CG ASP B 147) 17.77400000 +1 2.12300000 +1 -23.33000000 +1
+ O(ATOM 2261 OD1 ASP B 147) 18.52300000 +1 1.52000000 +1 -22.51400000 +1
+ O(ATOM 2262 OD2 ASP B 147) 18.08000000 +1 2.34400000 +1 -24.53400000 +1
+ H(ATOM 2263 H ASP B 147) 18.14522388 +1 5.28766423 +1 -22.85110108 +1
+ H(ATOM 2264 HA ASP B 147) 15.54564800 +1 4.37457818 +1 -21.85618335 +1
+ H(ATOM 2265 1HB ASP B 147) 15.76453328 +1 2.80995764 +1 -23.68569840 +1
+ H(ATOM 2266 2HB ASP B 147) 15.98928944 +1 1.94955439 +1 -22.13789535 +1
+ H(ATOM 2267 HD2 ASP B 147) 18.98788009 +1 1.97327293 +1 -24.72974263 +1
+ N(ATOM 2268 N TYR B 148) 16.71900000 +1 3.28400000 +1 -19.79300000 +1
+ C(ATOM 2269 CA TYR B 148) 17.37700000 +1 3.16400000 +1 -18.52700000 +1
+ C(ATOM 2270 C TYR B 148) 16.77800000 +1 2.05400000 +1 -17.67500000 +1
+ O(ATOM 2271 O TYR B 148) 15.62100000 +1 1.65200000 +1 -17.91300000 +1
+ C(ATOM 2272 CB TYR B 148) 17.28000000 +1 4.49000000 +1 -17.76400000 +1
+ C(ATOM 2273 CG TYR B 148) 15.92000000 +1 4.75200000 +1 -17.21900000 +1
+ C(ATOM 2274 CD1 TYR B 148) 14.87700000 +1 5.20200000 +1 -18.04000000 +1
+ C(ATOM 2275 CD2 TYR B 148) 15.62600000 +1 4.42200000 +1 -15.90700000 +1
+ C(ATOM 2276 CE1 TYR B 148) 13.58700000 +1 5.34700000 +1 -17.54500000 +1
+ C(ATOM 2277 CE2 TYR B 148) 14.33300000 +1 4.56600000 +1 -15.39500000 +1
+ C(ATOM 2278 CZ TYR B 148) 13.32500000 +1 5.00800000 +1 -16.21400000 +1
+ O(ATOM 2279 OH TYR B 148) 12.05700000 +1 5.23000000 +1 -15.66900000 +1
+ H(ATOM 2280 H TYR B 148) 15.80280908 +1 2.88226922 +1 -19.93194811 +1
+ H(ATOM 2281 HA TYR B 148) 18.40328630 +1 2.90932334 +1 -18.79153022 +1
+ H(ATOM 2282 1HB TYR B 148) 17.54732577 +1 5.29228371 +1 -18.45173380 +1
+ H(ATOM 2283 2HB TYR B 148) 17.99198533 +1 4.45460667 +1 -16.93942483 +1
+ H(ATOM 2284 HD1 TYR B 148) 15.09078269 +1 5.43957136 +1 -19.08209251 +1
+ H(ATOM 2285 HD2 TYR B 148) 16.40982120 +1 4.04177891 +1 -15.25189982 +1
+ H(ATOM 2286 HE1 TYR B 148) 12.79374838 +1 5.72111214 +1 -18.19221864 +1
+ H(ATOM 2287 HE2 TYR B 148) 14.12344785 +1 4.32942122 +1 -14.35182294 +1
+ H(ATOM 2288 HH TYR B 148) 11.31889311 +1 5.54895525 +1 -16.24655153 +1
+ N(ATOM 2289 N THR B 149) 17.54900000 +1 1.63200000 +1 -16.67400000 +1
+ C(ATOM 2290 CA THR B 149) 17.01800000 +1 0.73000000 +1 -15.61800000 +1
+ C(ATOM 2291 C THR B 149) 17.52000000 +1 1.25700000 +1 -14.25300000 +1
+ O(ATOM 2292 O THR B 149) 18.58500000 +1 1.84700000 +1 -14.12700000 +1
+ C(ATOM 2293 CB THR B 149) 17.45200000 +1 -0.71900000 +1 -15.78400000 +1
+ O(ATOM 2294 OG1 THR B 149) 18.85700000 +1 -0.82000000 +1 -15.58300000 +1
+ C(ATOM 2295 CG2 THR B 149) 17.07400000 +1 -1.33800000 +1 -17.18700000 +1
+ H(ATOM 2296 H THR B 149) 18.51430602 +1 1.92456310 +1 -16.62212394 +1
+ H(ATOM 2297 HA THR B 149) 15.93324179 +1 0.74478880 +1 -15.72373989 +1
+ H(ATOM 2298 HB THR B 149) 16.98988090 +1 -1.28710257 +1 -14.97665533 +1
+ H(ATOM 2299 HG1 THR B 149) 19.26349661 +1 -0.47707820 +1 -14.74797596 +1
+ H(ATOM 2300 1HG2 THR B 149) 17.41505922 +1 -2.37230771 +1 -17.23156650 +1
+ H(ATOM 2301 2HG2 THR B 149) 15.99245834 +1 -1.30606227 +1 -17.31871033 +1
+ H(ATOM 2302 3HG2 THR B 149) 17.55360859 +1 -0.76282821 +1 -17.97899306 +1
+ N(ATOM 2303 N LEU B 150) 16.70400000 +1 1.10200000 +1 -13.21900000 +1
+ C(ATOM 2304 CA LEU B 150) 17.17200000 +1 1.47800000 +1 -11.91500000 +1
+ C(ATOM 2305 C LEU B 150) 16.49000000 +1 0.54600000 +1 -10.92800000 +1
+ O(ATOM 2306 O LEU B 150) 15.24300000 +1 0.46200000 +1 -10.89700000 +1
+ C(ATOM 2307 CB LEU B 150) 16.75500000 +1 2.90600000 +1 -11.67500000 +1
+ C(ATOM 2308 CG LEU B 150) 17.23700000 +1 3.48600000 +1 -10.33900000 +1
+ C(ATOM 2309 CD1 LEU B 150) 18.74300000 +1 3.56100000 +1 -10.23900000 +1
+ C(ATOM 2310 CD2 LEU B 150) 16.60400000 +1 4.85800000 +1 -10.16900000 +1
+ H(ATOM 2311 H LEU B 150) 15.77679941 +1 0.72684382 +1 -13.35920309 +1
+ H(ATOM 2312 HA LEU B 150) 18.25751577 +1 1.39487180 +1 -11.86165940 +1
+ H(ATOM 2313 1HB LEU B 150) 17.16383995 +1 3.53302371 +1 -12.46733273 +1
+ H(ATOM 2314 2HB LEU B 150) 15.66652502 +1 2.96343367 +1 -11.67985667 +1
+ H(ATOM 2315 HG LEU B 150) 16.93867502 +1 2.82449677 +1 -9.52566385 +1
+ H(ATOM 2316 1HD1 LEU B 150) 19.16557475 +1 2.56414193 +1 -10.36471624 +1
+ H(ATOM 2317 2HD1 LEU B 150) 19.12656945 +1 4.21919470 +1 -11.01858592 +1
+ H(ATOM 2318 3HD1 LEU B 150) 19.02312049 +1 3.95376021 +1 -9.26156871 +1
+ H(ATOM 2319 1HD2 LEU B 150) 15.52027755 +1 4.77021575 +1 -10.24606864 +1
+ H(ATOM 2320 2HD2 LEU B 150) 16.86725015 +1 5.26094172 +1 -9.19102386 +1
+ H(ATOM 2321 3HD2 LEU B 150) 16.97069911 +1 5.52637621 +1 -10.94804108 +1
+ N(ATOM 2322 N ARG B 151) 17.28800000 +1 -0.18200000 +1 -10.18400000 +1
+ C(ATOM 2323 CA ARG B 151) 16.71400000 +1 -1.02800000 +1 -9.16200000 +1
+ C(ATOM 2324 C ARG B 151) 17.39100000 +1 -0.99200000 +1 -7.82800000 +1
+ O(ATOM 2325 O ARG B 151) 18.63400000 +1 -0.85900000 +1 -7.71100000 +1
+ C(ATOM 2326 CB ARG B 151) 16.54400000 +1 -2.41900000 +1 -9.62400000 +1
+ C(ATOM 2327 CG ARG B 151) 17.62800000 +1 -3.23500000 +1 -9.71400000 +1
+ C(ATOM 2328 CD ARG B 151) 17.14700000 +1 -4.70300000 +1 -9.60300000 +1
+ N(ATOM 2329 NE ARG B 151) 18.42200000 +1 -5.38200000 +1 -9.74500000 +1
+ C(ATOM 2330 CZ ARG B 151) 19.05200000 +1 -6.04200000 +1 -8.80200000 +1
+ N(ATOM 2331 NH1 ARG B 151) 18.47300000 +1 -6.30700000 +1 -7.62300000 +1
+ N(ATOM 2332 NH2 ARG B 151) 20.24700000 +1 -6.53200000 +1 -9.07700000 +1
+ H(ATOM 2333 H ARG B 151) 18.28678262 +1 -0.14593814 +1 -10.32971483 +1
+ H(ATOM 2334 HA ARG B 151) 15.73553133 +1 -0.56727793 +1 -9.02622729 +1
+ H(ATOM 2335 1HB ARG B 151) 16.08790258 +1 -2.32484450 +1 -10.60949981 +1
+ H(ATOM 2336 2HB ARG B 151) 15.83014461 +1 -2.85316020 +1 -8.92398900 +1
+ H(ATOM 2337 1HG ARG B 151) 18.11716234 +1 -3.07064197 +1 -10.67410762 +1
+ H(ATOM 2338 2HG ARG B 151) 18.31615064 +1 -3.00180883 +1 -8.90149119 +1
+ H(ATOM 2339 1HD ARG B 151) 16.66564835 +1 -4.84653203 +1 -8.63563288 +1
+ H(ATOM 2340 2HD ARG B 151) 16.43719670 +1 -4.90546945 +1 -10.40505075 +1
+ H(ATOM 2341 HE ARG B 151) 18.77198141 +1 -5.25284601 +1 -10.76917394 +1
+ H(ATOM 2342 1HH1 ARG B 151) 18.95533375 +1 -6.88767170 +1 -6.93701565 +1
+ H(ATOM 2343 2HH1 ARG B 151) 17.54992349 +1 -5.92804994 +1 -7.41151334 +1
+ H(ATOM 2344 HH2 ARG B 151) 20.73013552 +1 -7.11277563 +1 -8.39166815 +1
+ N(ATOM 2345 N GLU B 152) 16.55700000 +1 -0.97300000 +1 -6.79800000 +1
+ C(ATOM 2346 CA GLU B 152) 17.13400000 +1 -1.06900000 +1 -5.45400000 +1
+ C(ATOM 2347 C GLU B 152) 17.81600000 +1 -2.42900000 +1 -5.28000000 +1
+ O(ATOM 2348 O GLU B 152) 17.26100000 +1 -3.50400000 +1 -5.65100000 +1
+ C(ATOM 2349 CB GLU B 152) 16.02500000 +1 -0.90100000 +1 -4.41300000 +1
+ C(ATOM 2350 CG GLU B 152) 16.55100000 +1 -0.85500000 +1 -2.94700000 +1
+ C(ATOM 2351 CD GLU B 152) 15.50900000 +1 -0.67100000 +1 -1.87900000 +1
+ O(ATOM 2352 OE1 GLU B 152) 14.30400000 +1 -0.49500000 +1 -2.17800000 +1
+ O(ATOM 2353 OE2 GLU B 152) 15.94000000 +1 -0.67100000 +1 -0.68700000 +1
+ H(ATOM 2354 H GLU B 152) 15.56236129 +1 -0.89452839 +1 -6.95495876 +1
+ H(ATOM 2355 HA GLU B 152) 17.86751672 +1 -0.26826860 +1 -5.35975333 +1
+ H(ATOM 2356 1HB GLU B 152) 15.49681299 +1 0.03299579 +1 -4.60475595 +1
+ H(ATOM 2357 2HB GLU B 152) 15.33486128 +1 -1.74107588 +1 -4.49098112 +1
+ H(ATOM 2358 1HG GLU B 152) 17.25797447 +1 -0.02673137 +1 -2.89947973 +1
+ H(ATOM 2359 2HG GLU B 152) 17.07097104 +1 -1.79774401 +1 -2.77681235 +1
+ H(ATOM 2360 HE2 GLU B 152) 15.18518659 +1 -0.51295315 +1 -0.05038558 +1
+ N(ATOM 2361 N VAL B 153) 18.95300000 +1 -2.41000000 +1 -4.58300000 +1
+ C(ATOM 2362 CA VAL B 153) 19.70400000 +1 -3.60500000 +1 -4.29400000 +1
+ C(ATOM 2363 C VAL B 153) 20.05800000 +1 -3.70800000 +1 -2.80000000 +1
+ O(ATOM 2364 O VAL B 153) 20.00200000 +1 -2.71800000 +1 -2.08100000 +1
+ C(ATOM 2365 CB VAL B 153) 21.02100000 +1 -3.60800000 +1 -5.08900000 +1
+ C(ATOM 2366 CG1 VAL B 153) 20.75000000 +1 -3.63100000 +1 -6.56100000 +1
+ C(ATOM 2367 CG2 VAL B 153) 21.98800000 +1 -2.44200000 +1 -4.60300000 +1
+ H(ATOM 2368 H VAL B 153) 19.31797837 +1 -1.53455625 +1 -4.23588469 +1
+ H(ATOM 2369 HA VAL B 153) 19.02797706 +1 -4.40520542 +1 -4.59527109 +1
+ H(ATOM 2370 HB VAL B 153) 21.53482301 +1 -4.55621444 +1 -4.93096426 +1
+ H(ATOM 2371 1HG1 VAL B 153) 20.08183471 +1 -4.45992927 +1 -6.79451963 +1
+ H(ATOM 2372 2HG1 VAL B 153) 20.28259826 +1 -2.69250446 +1 -6.85909687 +1
+ H(ATOM 2373 3HG1 VAL B 153) 21.68823449 +1 -3.75731405 +1 -7.10124143 +1
+ H(ATOM 2374 1HG2 VAL B 153) 22.12350860 +1 -2.50860081 +1 -3.52350857 +1
+ H(ATOM 2375 2HG2 VAL B 153) 22.95434026 +1 -2.54165420 +1 -5.09732332 +1
+ H(ATOM 2376 3HG2 VAL B 153) 21.54870403 +1 -1.47684461 +1 -4.85517876 +1
+ N(ATOM 2377 N ASP B 154) 20.45600000 +1 -4.89200000 +1 -2.36200000 +1
+ C(ATOM 2378 CA ASP B 154) 21.01100000 +1 -5.02100000 +1 -1.02400000 +1
+ C(ATOM 2379 C ASP B 154) 22.52800000 +1 -5.11800000 +1 -0.98500000 +1
+ O(ATOM 2380 O ASP B 154) 23.09300000 +1 -4.88700000 +1 0.05700000 +1
+ C(ATOM 2381 CB ASP B 154) 20.42900000 +1 -6.23900000 +1 -0.37500000 +1
+ C(ATOM 2382 CG ASP B 154) 18.94900000 +1 -6.11500000 +1 -0.14500000 +1
+ O(ATOM 2383 OD1 ASP B 154) 18.51300000 +1 -5.15400000 +1 0.55400000 +1
+ O(ATOM 2384 OD2 ASP B 154) 18.26700000 +1 -7.02700000 +1 -0.59100000 +1
+ H(ATOM 2385 H ASP B 154) 20.37401858 +1 -5.70416162 +1 -2.95678783 +1
+ H(ATOM 2386 HA ASP B 154) 20.71615622 +1 -4.10077705 +1 -0.51966196 +1
+ H(ATOM 2387 1HB ASP B 154) 20.60274001 +1 -7.10136073 +1 -1.01862130 +1
+ H(ATOM 2388 2HB ASP B 154) 20.91215598 +1 -6.39206940 +1 0.59000262 +1
+ H(ATOM 2389 HD1 ASP B 154) 17.52673254 +1 -5.24915579 +1 0.68898845 +1
+ N(ATOM 2390 N THR B 155) 23.18400000 +1 -5.47100000 +1 -2.09300000 +1
+ C(ATOM 2391 CA THR B 155) 24.64600000 +1 -5.45300000 +1 -2.20300000 +1
+ C(ATOM 2392 C THR B 155) 25.00500000 +1 -4.56600000 +1 -3.41700000 +1
+ O(ATOM 2393 O THR B 155) 24.60100000 +1 -4.87500000 +1 -4.55100000 +1
+ C(ATOM 2394 CB THR B 155) 25.22700000 +1 -6.85500000 +1 -2.44000000 +1
+ O(ATOM 2395 OG1 THR B 155) 24.73800000 +1 -7.75600000 +1 -1.44900000 +1
+ C(ATOM 2396 CG2 THR B 155) 26.76900000 +1 -6.85800000 +1 -2.34200000 +1
+ H(ATOM 2397 H THR B 155) 22.67094453 +1 -5.76923334 +1 -2.91027043 +1
+ H(ATOM 2398 HA THR B 155) 25.01677890 +1 -5.07440775 +1 -1.25048180 +1
+ H(ATOM 2399 HB THR B 155) 24.88240638 +1 -7.21857547 +1 -3.40807444 +1
+ H(ATOM 2400 HG1 THR B 155) 23.76362046 +1 -7.89856800 +1 -1.34722146 +1
+ H(ATOM 2401 1HG2 THR B 155) 27.14213056 +1 -7.86734037 +1 -2.51550967 +1
+ H(ATOM 2402 2HG2 THR B 155) 27.18206948 +1 -6.18393161 +1 -3.09240349 +1
+ H(ATOM 2403 3HG2 THR B 155) 27.07060327 +1 -6.52484437 +1 -1.34895277 +1
+ N(ATOM 2404 N VAL B 156) 25.72700000 +1 -3.47800000 +1 -3.16200000 +1
+ C(ATOM 2405 CA VAL B 156) 26.19600000 +1 -2.61300000 +1 -4.26100000 +1
+ C(ATOM 2406 C VAL B 156) 27.27400000 +1 -3.38400000 +1 -5.05200000 +1
+ O(ATOM 2407 O VAL B 156) 27.22100000 +1 -3.41500000 +1 -6.30900000 +1
+ C(ATOM 2408 CB VAL B 156) 26.78400000 +1 -1.31400000 +1 -3.74200000 +1
+ C(ATOM 2409 CG1 VAL B 156) 27.28700000 +1 -0.48600000 +1 -4.88400000 +1
+ C(ATOM 2410 CG2 VAL B 156) 25.78700000 +1 -0.55600000 +1 -2.95300000 +1
+ O(ATOM 2411 OXT VAL B 156) 28.16700000 +1 -4.03600000 +1 -4.42700000 +1
+ H(ATOM 2412 H VAL B 156) 25.95881103 +1 -3.23771468 +1 -2.20878092 +1
+ H(ATOM 2413 HA VAL B 156) 25.32234830 +1 -2.36703457 +1 -4.86460063 +1
+ H(ATOM 2414 HB VAL B 156) 27.61515194 +1 -1.53446267 +1 -3.07216221 +1
+ H(ATOM 2415 HXT VAL B 156) 28.75164231 +1 -4.52329730 +1 -5.07564066 +1
+ H(ATOM 2416 1HG1 VAL B 156) 28.01903370 +1 -1.05878860 +1 -5.45333284 +1
+ H(ATOM 2417 2HG1 VAL B 156) 26.45315992 +1 -0.21610865 +1 -5.53205045 +1
+ H(ATOM 2418 3HG1 VAL B 156) 27.75490945 +1 0.41954804 +1 -4.49780899 +1
+ H(ATOM 2419 1HG2 VAL B 156) 25.43212398 +1 -1.17273115 +1 -2.12728473 +1
+ H(ATOM 2420 2HG2 VAL B 156) 26.24823240 +1 0.34927809 +1 -2.55823900 +1
+ H(ATOM 2421 3HG2 VAL B 156) 24.94648287 +1 -0.28637859 +1 -3.59248046 +1
+ O(HETATM 2422 OP3 8OG B1157) 35.67600000 +1 14.25400000 +1 -14.35900000 +1
+ P(HETATM 2423 P 8OG B1157) 35.75000000 +1 12.91400000 +1 -15.05800000 +1
+ O(HETATM 2424 OP1 8OG B1157) 37.14600000 +1 12.29900000 +1 -14.86300000 +1
+ O(HETATM 2425 OP2 8OG B1157) 35.43600000 +1 12.93000000 +1 -16.54100000 +1
+ O(HETATM 2426 O5' 8OG B1157) 34.70400000 +1 11.93800000 +1 -14.37800000 +1
+ C(HETATM 2427 C5' 8OG B1157) 33.32100000 +1 12.01300000 +1 -14.54900000 +1
+ C(HETATM 2428 C4' 8OG B1157) 32.52000000 +1 12.17500000 +1 -13.25500000 +1
+ O(HETATM 2429 O4' 8OG B1157) 31.02700000 +1 12.20800000 +1 -13.32700000 +1
+ C(HETATM 2430 C1' 8OG B1157) 30.49500000 +1 11.02100000 +1 -12.79300000 +1
+ C(HETATM 2431 C2' 8OG B1157) 31.67900000 +1 10.13500000 +1 -12.70100000 +1
+ N(HETATM 2432 N9 8OG B1157) 29.44200000 +1 10.87400000 +1 -13.76200000 +1
+ C(HETATM 2433 C8 8OG B1157) 29.35300000 +1 10.43400000 +1 -15.01000000 +1
+ O(HETATM 2434 O8 8OG B1157) 30.36600000 +1 10.03000000 +1 -15.56200000 +1
+ N(HETATM 2435 N7 8OG B1157) 28.11800000 +1 10.45100000 +1 -15.63000000 +1
+ C(HETATM 2436 C5 8OG B1157) 27.19600000 +1 10.98900000 +1 -14.66100000 +1
+ C(HETATM 2437 C6 8OG B1157) 25.79800000 +1 11.27700000 +1 -14.63100000 +1
+ O(HETATM 2438 O6 8OG B1157) 25.08200000 +1 11.07800000 +1 -15.56000000 +1
+ N(HETATM 2439 N1 8OG B1157) 25.29800000 +1 11.80200000 +1 -13.47000000 +1
+ C(HETATM 2440 C2 8OG B1157) 26.10300000 +1 12.07000000 +1 -12.30500000 +1
+ N(HETATM 2441 N3 8OG B1157) 27.53800000 +1 11.78800000 +1 -12.30100000 +1
+ C(HETATM 2442 C4 8OG B1157) 28.06800000 +1 11.25900000 +1 -13.45500000 +1
+ N(HETATM 2443 N2 8OG B1157) 25.54300000 +1 12.59500000 +1 -11.17700000 +1
+ C(HETATM 2444 C3' 8OG B1157) 32.75400000 +1 11.10400000 +1 -12.30200000 +1
+ O(HETATM 2445 O3' 8OG B1157) 32.61600000 +1 11.67600000 +1 -11.03200000 +1
+ H(HETATM 2446 HP2 8OG B1157) 35.72433270 +1 12.71214048 +1 -17.56934891 +1
+ H(HETATM 2447 1H5' 8OG B1157) 33.12635734 +1 12.86814382 +1 -15.19625828 +1
+ H(HETATM 2448 2H5' 8OG B1157) 33.01142299 +1 11.09318686 +1 -15.04519135 +1
+ H(HETATM 2449 H1' 8OG B1157) 30.03369887 +1 10.91385011 +1 -11.81125657 +1
+ H(HETATM 2450 1H2' 8OG B1157) 31.85240346 +1 9.67238848 +1 -13.67260785 +1
+ H(HETATM 2451 2H2' 8OG B1157) 31.48962716 +1 9.36627963 +1 -11.95179581 +1
+ H(HETATM 2452 H6 8OG B1157) 25.58929291 +1 10.70445169 +1 -16.30413746 +1
+ H(HETATM 2453 1H2 8OG B1157) 24.54442759 +1 12.80145983 +1 -11.15195028 +1
+ H(HETATM 2454 2H2 8OG B1157) 26.12292928 +1 12.78101810 +1 -10.35878285 +1
+ H(HETATM 2455 H7 8OG B1157) 28.01792248 +1 10.09467949 +1 -16.65524152 +1
+ H(HETATM 2456 H4' 8OG B1157) 32.89001264 +1 13.14446542 +1 -12.92134232 +1
+ H(HETATM 2457 1H3' 8OG B1157) 31.81223339 +1 11.33916045 +1 -10.59482343 +1
+ H(HETATM 2458 2H3' 8OG B1157) 33.74076971 +1 10.64437126 +1 -12.24608078 +1
+ H(HETATM 2459 HP3 8OG B1157) 36.14625341 +1 15.03265373 +1 -13.75845017 +1
+ S(HETATM 2460 S SO4 B1158) 20.65500000 +1 -7.75700000 +1 -4.85800000 +1
+ O(HETATM 2461 O1 SO4 B1158) 21.10400000 +1 -7.69700000 +1 -6.26700000 +1
+ O(HETATM 2462 O2 SO4 B1158) 19.57200000 +1 -6.91700000 +1 -4.45400000 +1
+ O(HETATM 2463 O3 SO4 B1158) 20.35800000 +1 -9.21000000 +1 -4.56600000 +1
+ O(HETATM 2464 O4 SO4 B1158) 21.78000000 +1 -7.41000000 +1 -3.92900000 +1
+ H(HETATM 2465 H1 SO4 B1158) 21.01019753 +1 -7.28264986 +1 -7.27080031 +1
+ H(HETATM 2466 H4 SO4 B1158) 22.16954639 +1 -6.82643090 +1 -3.09485330 +1
+ S(HETATM 2467 S SO4 B1159) 21.68400000 +1 -5.37400000 +1 -11.84100000 +1
+ O(HETATM 2468 O1 SO4 B1159) 22.64700000 +1 -6.26200000 +1 -12.48400000 +1
+ O(HETATM 2469 O2 SO4 B1159) 20.29600000 +1 -5.81400000 +1 -12.07500000 +1
+ O(HETATM 2470 O3 SO4 B1159) 21.89900000 +1 -5.27400000 +1 -10.39800000 +1
+ O(HETATM 2471 O4 SO4 B1159) 21.72800000 +1 -4.05600000 +1 -12.47500000 +1
+ H(HETATM 2472 H1 SO4 B1159) 22.86099957 +1 -7.14337368 +1 -13.08855324 +1
+ H(HETATM 2473 H4 SO4 B1159) 21.23337577 +1 -3.25762042 +1 -13.02820603 +1
+ S(HETATM 2474 S SO4 B1160) 29.92700000 +1 0.13200000 +1 3.45200000 +1
+ O(HETATM 2475 O1 SO4 B1160) 30.62900000 +1 -0.17800000 +1 2.19100000 +1
+ O(HETATM 2476 O2 SO4 B1160) 28.90800000 +1 -0.88500000 +1 3.78900000 +1
+ O(HETATM 2477 O3 SO4 B1160) 30.94700000 +1 0.22900000 +1 4.53600000 +1
+ O(HETATM 2478 O4 SO4 B1160) 29.22400000 +1 1.40900000 +1 3.29200000 +1
+ H(HETATM 2479 H1 SO4 B1160) 30.77803618 +1 -0.82787083 +1 1.32870299 +1
+ H(HETATM 2480 H4 SO4 B1160) 28.29838775 +1 1.98455747 +1 3.30069248 +1
+ O(HETATM 2481 O HOH B2001) 27.80200000 +1 -3.98200000 +1 -22.87400000 +1
+ H(HETATM 2482 1H HOH B2001) 28.75900000 +1 -3.98200000 +1 -22.87400000 +1
+ H(HETATM 2483 2H HOH B2001) 27.56400378 +1 -3.46782948 +1 -22.10274422 +1
+ O(HETATM 2484 O HOH B2002) 27.60300000 +1 -4.86900000 +1 -20.32800000 +1
+ H(HETATM 2485 1H HOH B2002) 28.56000000 +1 -4.86900000 +1 -20.32800000 +1
+ H(HETATM 2486 2H HOH B2002) 27.36500378 +1 -4.35482948 +1 -19.55674422 +1
+ O(HETATM 2487 O HOH B2003) 36.28000000 +1 0.54400000 +1 -21.52900000 +1
+ H(HETATM 2488 1H HOH B2003) 37.23700000 +1 0.54400000 +1 -21.52900000 +1
+ H(HETATM 2489 2H HOH B2003) 36.04200378 +1 1.05817052 +1 -20.75774422 +1
+ O(HETATM 2490 O HOH B2004) 34.72200000 +1 -1.07500000 +1 -14.96700000 +1
+ H(HETATM 2491 1H HOH B2004) 35.67900000 +1 -1.07500000 +1 -14.96700000 +1
+ H(HETATM 2492 2H HOH B2004) 34.48400378 +1 -0.56082948 +1 -14.19574422 +1
+ O(HETATM 2493 O HOH B2005) 39.48900000 +1 4.75300000 +1 -14.65600000 +1
+ H(HETATM 2494 1H HOH B2005) 40.44600000 +1 4.75300000 +1 -14.65600000 +1
+ H(HETATM 2495 2H HOH B2005) 39.25100378 +1 5.26717052 +1 -13.88474422 +1
+ O(HETATM 2496 O HOH B2006) 43.36100000 +1 8.89700000 +1 -19.18900000 +1
+ H(HETATM 2497 1H HOH B2006) 44.31800000 +1 8.89700000 +1 -19.18900000 +1
+ H(HETATM 2498 2H HOH B2006) 43.12300378 +1 9.41117052 +1 -18.41774422 +1
+ O(HETATM 2499 O HOH B2007) 35.19600000 +1 5.99300000 +1 -20.11600000 +1
+ H(HETATM 2500 1H HOH B2007) 36.15300000 +1 5.99300000 +1 -20.11600000 +1
+ H(HETATM 2501 2H HOH B2007) 34.95800378 +1 6.50717052 +1 -19.34474422 +1
+ O(HETATM 2502 O HOH B2008) 38.41500000 +1 8.30500000 +1 -8.52200000 +1
+ H(HETATM 2503 1H HOH B2008) 39.37200000 +1 8.30500000 +1 -8.52200000 +1
+ H(HETATM 2504 2H HOH B2008) 38.17700378 +1 8.81917052 +1 -7.75074422 +1
+ O(HETATM 2505 O HOH B2009) 29.50700000 +1 15.77400000 +1 -2.51400000 +1
+ H(HETATM 2506 1H HOH B2009) 30.46400000 +1 15.77400000 +1 -2.51400000 +1
+ H(HETATM 2507 2H HOH B2009) 29.26900378 +1 16.28817052 +1 -1.74274422 +1
+ O(HETATM 2508 O HOH B2010) 31.26000000 +1 25.57000000 +1 -16.38500000 +1
+ H(HETATM 2509 1H HOH B2010) 32.21700000 +1 25.57000000 +1 -16.38500000 +1
+ H(HETATM 2510 2H HOH B2010) 31.02200378 +1 26.08417052 +1 -15.61374422 +1
+ O(HETATM 2511 O HOH B2011) 34.58600000 +1 15.54500000 +1 -11.52300000 +1
+ H(HETATM 2512 1H HOH B2011) 35.54300000 +1 15.54500000 +1 -11.52300000 +1
+ H(HETATM 2513 2H HOH B2011) 34.34800378 +1 16.05917052 +1 -10.75174422 +1
+ O(HETATM 2514 O HOH B2012) 36.96000000 +1 15.28000000 +1 -17.84800000 +1
+ H(HETATM 2515 1H HOH B2012) 37.91700000 +1 15.28000000 +1 -17.84800000 +1
+ H(HETATM 2516 2H HOH B2012) 36.72200378 +1 15.79417052 +1 -17.07674422 +1
+ O(HETATM 2517 O HOH B2013) 32.21400000 +1 0.41300000 +1 -4.85700000 +1
+ H(HETATM 2518 1H HOH B2013) 33.17100000 +1 0.41300000 +1 -4.85700000 +1
+ H(HETATM 2519 2H HOH B2013) 31.97600378 +1 0.92717052 +1 -4.08574422 +1
+ O(HETATM 2520 O HOH B2014) 29.32800000 +1 17.93000000 +1 -13.91800000 +1
+ H(HETATM 2521 1H HOH B2014) 30.28500000 +1 17.93000000 +1 -13.91800000 +1
+ H(HETATM 2522 2H HOH B2014) 29.09000378 +1 18.44417052 +1 -13.14674422 +1
+ O(HETATM 2523 O HOH B2015) 23.90600000 +1 23.26900000 +1 -16.06200000 +1
+ H(HETATM 2524 1H HOH B2015) 24.86300000 +1 23.26900000 +1 -16.06200000 +1
+ H(HETATM 2525 2H HOH B2015) 23.66800378 +1 23.78317052 +1 -15.29074422 +1
+ O(HETATM 2526 O HOH B2016) 25.02200000 +1 15.82300000 +1 -12.66100000 +1
+ H(HETATM 2527 1H HOH B2016) 25.97900000 +1 15.82300000 +1 -12.66100000 +1
+ H(HETATM 2528 2H HOH B2016) 24.78400378 +1 16.33717052 +1 -11.88974422 +1
+ O(HETATM 2529 O HOH B2017) 32.30600000 +1 14.43600000 +1 -10.71500000 +1
+ H(HETATM 2530 1H HOH B2017) 33.26300000 +1 14.43600000 +1 -10.71500000 +1
+ H(HETATM 2531 2H HOH B2017) 32.06800378 +1 14.95017052 +1 -9.94374422 +1
+ O(HETATM 2532 O HOH B2018) 37.64700000 +1 14.16100000 +1 -12.27700000 +1
+ H(HETATM 2533 1H HOH B2018) 38.60400000 +1 14.16100000 +1 -12.27700000 +1
+ H(HETATM 2534 2H HOH B2018) 37.40900378 +1 14.67517052 +1 -11.50574422 +1
+ O(HETATM 2535 O HOH B2019) 39.29500000 +1 11.71400000 +1 -14.06900000 +1
+ H(HETATM 2536 1H HOH B2019) 40.25200000 +1 11.71400000 +1 -14.06900000 +1
+ H(HETATM 2537 2H HOH B2019) 39.05700378 +1 12.22817052 +1 -13.29774422 +1
+ O(HETATM 2538 O HOH B2020) 46.32100000 +1 4.83500000 +1 -13.96100000 +1
+ H(HETATM 2539 1H HOH B2020) 47.27800000 +1 4.83500000 +1 -13.96100000 +1
+ H(HETATM 2540 2H HOH B2020) 46.08300378 +1 5.34917052 +1 -13.18974422 +1
+ O(HETATM 2541 O HOH B2021) 50.38200000 +1 1.77800000 +1 -14.06800000 +1
+ H(HETATM 2542 1H HOH B2021) 51.33900000 +1 1.77800000 +1 -14.06800000 +1
+ H(HETATM 2543 2H HOH B2021) 50.14400378 +1 2.29217052 +1 -13.29674422 +1
+ O(HETATM 2544 O HOH B2022) 49.18800000 +1 0.21200000 +1 -4.31500000 +1
+ H(HETATM 2545 1H HOH B2022) 50.14500000 +1 0.21200000 +1 -4.31500000 +1
+ H(HETATM 2546 2H HOH B2022) 48.95000378 +1 0.72617052 +1 -3.54374422 +1
+ O(HETATM 2547 O HOH B2023) 44.80600000 +1 6.96200000 +1 -4.22300000 +1
+ H(HETATM 2548 1H HOH B2023) 45.76300000 +1 6.96200000 +1 -4.22300000 +1
+ H(HETATM 2549 2H HOH B2023) 44.56800378 +1 7.47617052 +1 -3.45174422 +1
+ O(HETATM 2550 O HOH B2024) 39.96400000 +1 1.20400000 +1 -0.02900000 +1
+ H(HETATM 2551 1H HOH B2024) 40.92100000 +1 1.20400000 +1 -0.02900000 +1
+ H(HETATM 2552 2H HOH B2024) 39.72600378 +1 1.71817052 +1 0.74225578 +1
+ O(HETATM 2553 O HOH B2025) 37.11300000 +1 0.21900000 +1 -2.91300000 +1
+ H(HETATM 2554 1H HOH B2025) 38.07000000 +1 0.21900000 +1 -2.91300000 +1
+ H(HETATM 2555 2H HOH B2025) 36.87500378 +1 0.73317052 +1 -2.14174422 +1
+ O(HETATM 2556 O HOH B2026) 38.38300000 +1 -1.37100000 +1 -5.36000000 +1
+ H(HETATM 2557 1H HOH B2026) 39.34000000 +1 -1.37100000 +1 -5.36000000 +1
+ H(HETATM 2558 2H HOH B2026) 38.14500378 +1 -0.85682948 +1 -4.58874422 +1
+ O(HETATM 2559 O HOH B2027) 15.13900000 +1 13.96000000 +1 -5.63500000 +1
+ H(HETATM 2560 1H HOH B2027) 16.09600000 +1 13.96000000 +1 -5.63500000 +1
+ H(HETATM 2561 2H HOH B2027) 14.90100378 +1 14.47417052 +1 -4.86374422 +1
+ O(HETATM 2562 O HOH B2028) 39.13400000 +1 12.63700000 +1 0.67200000 +1
+ H(HETATM 2563 1H HOH B2028) 40.09100000 +1 12.63700000 +1 0.67200000 +1
+ H(HETATM 2564 2H HOH B2028) 38.89600378 +1 13.15117052 +1 1.44325578 +1
+ O(HETATM 2565 O HOH B2029) 39.24800000 +1 10.80400000 +1 2.89500000 +1
+ H(HETATM 2566 1H HOH B2029) 40.20500000 +1 10.80400000 +1 2.89500000 +1
+ H(HETATM 2567 2H HOH B2029) 39.01000378 +1 11.31817052 +1 3.66625578 +1
+ O(HETATM 2568 O HOH B2030) 44.17500000 +1 13.93200000 +1 -3.17000000 +1
+ H(HETATM 2569 1H HOH B2030) 45.13200000 +1 13.93200000 +1 -3.17000000 +1
+ H(HETATM 2570 2H HOH B2030) 43.93700378 +1 14.44617052 +1 -2.39874422 +1
+ O(HETATM 2571 O HOH B2031) 40.04000000 +1 15.73300000 +1 -10.82000000 +1
+ H(HETATM 2572 1H HOH B2031) 40.99700000 +1 15.73300000 +1 -10.82000000 +1
+ H(HETATM 2573 2H HOH B2031) 39.80200378 +1 16.24717052 +1 -10.04874422 +1
+ O(HETATM 2574 O HOH B2032) 43.29300000 +1 21.30100000 +1 3.26000000 +1
+ H(HETATM 2575 1H HOH B2032) 44.25000000 +1 21.30100000 +1 3.26000000 +1
+ H(HETATM 2576 2H HOH B2032) 43.05500378 +1 21.81517052 +1 4.03125578 +1
+ O(HETATM 2577 O HOH B2033) 34.65300000 +1 12.18900000 +1 8.73000000 +1
+ H(HETATM 2578 1H HOH B2033) 35.61000000 +1 12.18900000 +1 8.73000000 +1
+ H(HETATM 2579 2H HOH B2033) 34.41500378 +1 12.70317052 +1 9.50125578 +1
+ O(HETATM 2580 O HOH B2034) 28.91700000 +1 -4.29400000 +1 -1.60900000 +1
+ H(HETATM 2581 1H HOH B2034) 29.87400000 +1 -4.29400000 +1 -1.60900000 +1
+ H(HETATM 2582 2H HOH B2034) 28.67900378 +1 -3.77982948 +1 -0.83774422 +1
+ O(HETATM 2583 O HOH B2035) 29.98700000 +1 2.18200000 +1 -4.60200000 +1
+ H(HETATM 2584 1H HOH B2035) 30.94400000 +1 2.18200000 +1 -4.60200000 +1
+ H(HETATM 2585 2H HOH B2035) 29.74900378 +1 2.69617052 +1 -3.83074422 +1
+ O(HETATM 2586 O HOH B2036) 32.53600000 +1 -2.53800000 +1 -11.17800000 +1
+ H(HETATM 2587 1H HOH B2036) 33.49300000 +1 -2.53800000 +1 -11.17800000 +1
+ H(HETATM 2588 2H HOH B2036) 32.29800378 +1 -2.02382948 +1 -10.40674422 +1
+ O(HETATM 2589 O HOH B2037) 29.54600000 +1 4.30200000 +1 -23.85700000 +1
+ H(HETATM 2590 1H HOH B2037) 30.50300000 +1 4.30200000 +1 -23.85700000 +1
+ H(HETATM 2591 2H HOH B2037) 29.30800378 +1 4.81617052 +1 -23.08574422 +1
+ O(HETATM 2592 O HOH B2038) 26.61300000 +1 10.10000000 +1 -27.45300000 +1
+ H(HETATM 2593 1H HOH B2038) 27.57000000 +1 10.10000000 +1 -27.45300000 +1
+ H(HETATM 2594 2H HOH B2038) 26.37500378 +1 10.61417052 +1 -26.68174422 +1
+ O(HETATM 2595 O HOH B2039) 33.43800000 +1 6.39700000 +1 -22.00500000 +1
+ H(HETATM 2596 1H HOH B2039) 34.39500000 +1 6.39700000 +1 -22.00500000 +1
+ H(HETATM 2597 2H HOH B2039) 33.20000378 +1 6.91117052 +1 -21.23374422 +1
+ O(HETATM 2598 O HOH B2040) 34.58500000 +1 5.44700000 +1 -25.55300000 +1
+ H(HETATM 2599 1H HOH B2040) 35.54200000 +1 5.44700000 +1 -25.55300000 +1
+ H(HETATM 2600 2H HOH B2040) 34.34700378 +1 5.96117052 +1 -24.78174422 +1
+ O(HETATM 2601 O HOH B2041) 29.29400000 +1 -2.08000000 +1 -7.22400000 +1
+ H(HETATM 2602 1H HOH B2041) 30.25100000 +1 -2.08000000 +1 -7.22400000 +1
+ H(HETATM 2603 2H HOH B2041) 29.05600378 +1 -1.56582948 +1 -6.45274422 +1
+ O(HETATM 2604 O HOH B2042) 39.90900000 +1 23.01300000 +1 5.08900000 +1
+ H(HETATM 2605 1H HOH B2042) 40.86600000 +1 23.01300000 +1 5.08900000 +1
+ H(HETATM 2606 2H HOH B2042) 39.67100378 +1 23.52717052 +1 5.86025578 +1
+ O(HETATM 2607 O HOH B2043) 36.63600000 +1 28.65700000 +1 0.13400000 +1
+ H(HETATM 2608 1H HOH B2043) 37.59300000 +1 28.65700000 +1 0.13400000 +1
+ H(HETATM 2609 2H HOH B2043) 36.39800378 +1 29.17117052 +1 0.90525578 +1
+ O(HETATM 2610 O HOH B2044) 31.02100000 +1 24.27600000 +1 4.84800000 +1
+ H(HETATM 2611 1H HOH B2044) 31.97800000 +1 24.27600000 +1 4.84800000 +1
+ H(HETATM 2612 2H HOH B2044) 30.78300378 +1 24.79017052 +1 5.61925578 +1
+ O(HETATM 2613 O HOH B2045) 17.99200000 +1 23.15100000 +1 7.47400000 +1
+ H(HETATM 2614 1H HOH B2045) 18.94900000 +1 23.15100000 +1 7.47400000 +1
+ H(HETATM 2615 2H HOH B2045) 17.75400378 +1 23.66517052 +1 8.24525578 +1
+ O(HETATM 2616 O HOH B2046) 15.13200000 +1 19.13200000 +1 -4.57600000 +1
+ H(HETATM 2617 1H HOH B2046) 16.08900000 +1 19.13200000 +1 -4.57600000 +1
+ H(HETATM 2618 2H HOH B2046) 14.89400378 +1 19.64617052 +1 -3.80474422 +1
+ O(HETATM 2619 O HOH B2047) 12.17600000 +1 24.76500000 +1 -3.28800000 +1
+ H(HETATM 2620 1H HOH B2047) 13.13300000 +1 24.76500000 +1 -3.28800000 +1
+ H(HETATM 2621 2H HOH B2047) 11.93800378 +1 25.27917052 +1 -2.51674422 +1
+ O(HETATM 2622 O HOH B2048) 13.39300000 +1 25.39600000 +1 1.39500000 +1
+ H(HETATM 2623 1H HOH B2048) 14.35000000 +1 25.39600000 +1 1.39500000 +1
+ H(HETATM 2624 2H HOH B2048) 13.15500378 +1 25.91017052 +1 2.16625578 +1
+ O(HETATM 2625 O HOH B2049) 20.02500000 +1 26.03100000 +1 -2.24200000 +1
+ H(HETATM 2626 1H HOH B2049) 20.98200000 +1 26.03100000 +1 -2.24200000 +1
+ H(HETATM 2627 2H HOH B2049) 19.78700378 +1 26.54517052 +1 -1.47074422 +1
+ O(HETATM 2628 O HOH B2050) 19.21500000 +1 17.92300000 +1 -16.81500000 +1
+ H(HETATM 2629 1H HOH B2050) 20.17200000 +1 17.92300000 +1 -16.81500000 +1
+ H(HETATM 2630 2H HOH B2050) 18.97700378 +1 18.43717052 +1 -16.04374422 +1
+ O(HETATM 2631 O HOH B2051) 18.92700000 +1 16.00700000 +1 -13.23600000 +1
+ H(HETATM 2632 1H HOH B2051) 19.88400000 +1 16.00700000 +1 -13.23600000 +1
+ H(HETATM 2633 2H HOH B2051) 18.68900378 +1 16.52117052 +1 -12.46474422 +1
+ O(HETATM 2634 O HOH B2052) 15.60200000 +1 13.87700000 +1 -16.41800000 +1
+ H(HETATM 2635 1H HOH B2052) 16.55900000 +1 13.87700000 +1 -16.41800000 +1
+ H(HETATM 2636 2H HOH B2052) 15.36400378 +1 14.39117052 +1 -15.64674422 +1
+ O(HETATM 2637 O HOH B2053) 13.33200000 +1 12.02200000 +1 -13.16700000 +1
+ H(HETATM 2638 1H HOH B2053) 14.28900000 +1 12.02200000 +1 -13.16700000 +1
+ H(HETATM 2639 2H HOH B2053) 13.09400378 +1 12.53617052 +1 -12.39574422 +1
+ O(HETATM 2640 O HOH B2054) 14.20900000 +1 13.44300000 +1 -8.03900000 +1
+ H(HETATM 2641 1H HOH B2054) 15.16600000 +1 13.44300000 +1 -8.03900000 +1
+ H(HETATM 2642 2H HOH B2054) 13.97100378 +1 13.95717052 +1 -7.26774422 +1
+ O(HETATM 2643 O HOH B2055) 16.40600000 +1 16.07900000 +1 -14.45100000 +1
+ H(HETATM 2644 1H HOH B2055) 17.36300000 +1 16.07900000 +1 -14.45100000 +1
+ H(HETATM 2645 2H HOH B2055) 16.16800378 +1 16.59317052 +1 -13.67974422 +1
+ O(HETATM 2646 O HOH B2056) 18.26400000 +1 12.62100000 +1 2.68100000 +1
+ H(HETATM 2647 1H HOH B2056) 19.22100000 +1 12.62100000 +1 2.68100000 +1
+ H(HETATM 2648 2H HOH B2056) 18.02600378 +1 13.13517052 +1 3.45225578 +1
+ O(HETATM 2649 O HOH B2057) 18.63600000 +1 -0.64200000 +1 -0.38100000 +1
+ H(HETATM 2650 1H HOH B2057) 19.59300000 +1 -0.64200000 +1 -0.38100000 +1
+ H(HETATM 2651 2H HOH B2057) 18.39800378 +1 -0.12782948 +1 0.39025578 +1
+ O(HETATM 2652 O HOH B2058) 19.60000000 +1 -1.42200000 +1 -13.19400000 +1
+ H(HETATM 2653 1H HOH B2058) 20.55700000 +1 -1.42200000 +1 -13.19400000 +1
+ H(HETATM 2654 2H HOH B2058) 19.36200378 +1 -0.90782948 +1 -12.42274422 +1
+ O(HETATM 2655 O HOH B2059) 24.11800000 +1 -1.33600000 +1 -13.31600000 +1
+ H(HETATM 2656 1H HOH B2059) 25.07500000 +1 -1.33600000 +1 -13.31600000 +1
+ H(HETATM 2657 2H HOH B2059) 23.88000378 +1 -0.82182948 +1 -12.54474422 +1
+ O(HETATM 2658 O HOH B2060) 21.76900000 +1 14.81000000 +1 -26.32700000 +1
+ H(HETATM 2659 1H HOH B2060) 22.72600000 +1 14.81000000 +1 -26.32700000 +1
+ H(HETATM 2660 2H HOH B2060) 21.53100378 +1 15.32417052 +1 -25.55574422 +1
+ O(HETATM 2661 O HOH B2061) 17.63600000 +1 16.67700000 +1 -21.13900000 +1
+ H(HETATM 2662 1H HOH B2061) 18.59300000 +1 16.67700000 +1 -21.13900000 +1
+ H(HETATM 2663 2H HOH B2061) 17.39800378 +1 17.19117052 +1 -20.36774422 +1
+ O(HETATM 2664 O HOH B2062) 10.32200000 +1 6.41000000 +1 -17.12400000 +1
+ H(HETATM 2665 1H HOH B2062) 11.27900000 +1 6.41000000 +1 -17.12400000 +1
+ H(HETATM 2666 2H HOH B2062) 10.08400378 +1 6.92417052 +1 -16.35274422 +1
+ O(HETATM 2667 O HOH B2063) 11.26900000 +1 6.30700000 +1 -13.38300000 +1
+ H(HETATM 2668 1H HOH B2063) 12.22600000 +1 6.30700000 +1 -13.38300000 +1
+ H(HETATM 2669 2H HOH B2063) 11.03100378 +1 6.82117052 +1 -12.61174422 +1
+ O(HETATM 2670 O HOH B2064) 20.16900000 +1 -2.63500000 +1 -17.17000000 +1
+ H(HETATM 2671 1H HOH B2064) 21.12600000 +1 -2.63500000 +1 -17.17000000 +1
+ H(HETATM 2672 2H HOH B2064) 19.93100378 +1 -2.12082948 +1 -16.39874422 +1
+ O(HETATM 2673 O HOH B2065) 15.44300000 +1 -6.49800000 +1 -6.76900000 +1
+ H(HETATM 2674 1H HOH B2065) 16.40000000 +1 -6.49800000 +1 -6.76900000 +1
+ H(HETATM 2675 2H HOH B2065) 15.20500378 +1 -5.98382948 +1 -5.99774422 +1
+ O(HETATM 2676 O HOH B2066) 18.39700000 +1 -8.75400000 +1 -1.91700000 +1
+ H(HETATM 2677 1H HOH B2066) 19.35400000 +1 -8.75400000 +1 -1.91700000 +1
+ H(HETATM 2678 2H HOH B2066) 18.15900378 +1 -8.23982948 +1 -1.14574422 +1
+ O(HETATM 2679 O HOH B2067) 26.79200000 +1 -3.05900000 +1 -0.45200000 +1
+ H(HETATM 2680 1H HOH B2067) 27.74900000 +1 -3.05900000 +1 -0.45200000 +1
+ H(HETATM 2681 2H HOH B2067) 26.55400378 +1 -2.54482948 +1 0.31925578 +1
+
diff --git a/tests/SALT.mop b/tests/SALT.mop
index 1343f88b..da2ee15b 100644
--- a/tests/SALT.mop
+++ b/tests/SALT.mop
@@ -1,4 +1,4 @@
-geo_dat="Neutral.mop" OUTPUT site=(salt)
+geo_dat="Neutral2.mop" OUTPUT site=(salt)
Test that salt bridges are generated correctly
diff --git a/tests/SALT.out b/tests/SALT.out
index 80030de6..9062c6cb 100644
--- a/tests/SALT.out
+++ b/tests/SALT.out
@@ -11,13 +11,13 @@
*******************************************************************************
* CALCULATION DONE: Fri Oct 29 13:44:52 2021 *
- * GEO_DAT - DATA SET GEOMETRY IS IN FILE "Neutral.mop"
+ * GEO_DAT - DATA SET GEOMETRY IS IN FILE "Neutral2.mop"
* SITE - SET IONIZATION LEVELS OF IONIZABLE RESIDUES
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.0 SECONDS REQUESTED
* OUTPUT - MINIMIZE OUTPUT
*******************************************************************************
-geo_dat="Neutral.mop" OUTPUT site=(salt)
+geo_dat="Neutral2.mop" OUTPUT site=(salt)
Test that salt bridges are generated correctly
diff --git a/tests/keywords/CMakeLists.txt b/tests/keywords/CMakeLists.txt
index b729fd50..4ce0021f 100644
--- a/tests/keywords/CMakeLists.txt
+++ b/tests/keywords/CMakeLists.txt
@@ -16,128 +16,116 @@
# Basic tests for parsing/using each MOPAC keyword, including obsolete keywords & old syntax for backward compatibility
-macro(add_keyword_test _name _files)
- # _files is not a list, it's a string... Transform it into a list
- set(files)
- string(REPLACE ";" " " _files "${_files}")
- foreach(_label "${_files}")
- list(APPEND files ${_label})
- endforeach()
- unset(_files)
-
- add_test(NAME "${_name}" COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../run_test.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} ${_files})
-endmacro()
-
-add_keyword_test(key-ampersand "ampersand.mop")
-add_keyword_test(key-plus "plus.mop")
-add_keyword_test(key-plusplus "plusplus.mop")
-add_keyword_test(key-0SCF "0SCF.mop")
-add_keyword_test(key-1ELECTRON "1ELECTRON.mop")
-add_keyword_test(key-1SCF "1SCF.mop")
-add_keyword_test(key-A0 "A0.mop")
-add_keyword_test(key-AIGIN "AIGIN.mop")
-add_keyword_test(key-AIGOUT "AIGOUT.mop")
-add_keyword_test(key-ALLBONDS "ALLBONDS.mop")
-add_keyword_test(key-ALLVEC "ALLVEC.mop")
-add_keyword_test(key-AM1 "AM1.mop")
-add_keyword_test(key-ANGSTROMS "ANGSTROMS.mop")
-add_keyword_test(key-AUTOSYM "AUTOSYM.mop")
-#add_keyword_test(key-BANANA "BANANA.mop")
-add_keyword_test(key-BIRADICAL "BIRADICAL.mop")
-#add_keyword_test(key-BONDS "BONDS.mop")
-add_keyword_test(key-CdotAdotSdot "CdotAdotSdot.mop")
-add_keyword_test(key-CdotIdot "CdotIdot.mop")
-add_keyword_test(key-CdotIdotDdot "CdotIdotDdot.mop")
-#add_keyword_test(key-CARTAB "CARTAB.mop")
-add_keyword_test(key-CHARGE "CHARGE.mop")
-#add_keyword_test(key-CHARGES "CHARGES.mop")
-#add_keyword_test(key-CHARST "CHARST.mop")
-add_keyword_test(key-CIS "CIS.mop")
-add_keyword_test(key-CISD "CISD.mop")
-add_keyword_test(key-CISDT "CISDT.mop")
-#add_keyword_test(key-COMPFG "COMPFG.mop")
-#add_keyword_test(key-DCART "DCART.mop")
-#add_keyword_test(key-DEBUG "DEBUG.mop")
-#add_keyword_test(key-DEBUGPULAY "DEBUGPULAY.mop")
-#add_keyword_test(key-DERI1 "DERI1.mop")
-#add_keyword_test(key-DERI2 "DERI2.mop")
-#add_keyword_test(key-DERITR "DERITR.mop")
-#add_keyword_test(key-DERIV "DERIV.mop")
-#add_keyword_test(key-DERNVO "DERNVO.mop")
-#add_keyword_test(key-DFORCE "DFORCE.mop")
-add_keyword_test(key-DISP "DISP.mop")
-add_keyword_test(key-DOUBLET "DOUBLET.mop")
-#add_keyword_test(key-ECHO "ECHO.mop")
-#add_keyword_test(key-EIGEN "EIGEN.mop")
-#add_keyword_test(key-EIGS "EIGS.mop")
-add_keyword_test(key-EXCITED "EXCITED.mop")
-#add_keyword_test(key-FLEPO "FLEPO.mop")
-#add_keyword_test(key-FMAT "FMAT.mop")
-#add_keyword_test(key-FOCK "FOCK.mop")
-#add_keyword_test(key-FREQCY "FREQCY.mop")
-#add_keyword_test(key-GRADIENTS "GRADIENTS.mop")
-#add_keyword_test(key-HCORE "HCORE.mop")
-#add_keyword_test(key-HESSIAN "HESSIAN.mop")
-add_keyword_test(key-INDO "INDO.mop")
-#add_keyword_test(key-ITER "ITER.mop")
-#add_keyword_test(key-LARGE "LARGE.mop")
-#add_keyword_test(key-LINMIN "LINMIN.mop")
-#add_keyword_test(key-LOCAL "LOCAL.mop")
-add_keyword_test(key-MAXCI "MAXCI.mop")
-add_keyword_test(key-MECI "MECI.mop")
-#add_keyword_test(key-MINI "MINI.mop")
-add_keyword_test(key-MNDO "MNDO.mop")
-add_keyword_test(key-MNDOD "MNDOD.mop")
-#add_keyword_test(key-MOLDAT "MOLDAT.mop")
-#add_keyword_test(key-MOLSYM "MOLSYM.mop")
-add_keyword_test(key-MRCI "MRCI.mop")
-add_keyword_test(key-MS "MS.mop")
-#add_keyword_test(key-MULLIK "MULLIK.mop")
-add_keyword_test(key-NOANCI "NOANCI.mop")
-add_keyword_test(key-NONET "NONET.mop")
-add_keyword_test(key-NOSYM "NOSYM.mop")
-#add_keyword_test(key-NOXYZ "NOXYZ.mop")
-add_keyword_test(key-OCTET "OCTET.mop")
-add_keyword_test(key-OPEN "OPEN.mop")
-add_keyword_test(key-PECI "PECI.mop")
-#add_keyword_test(key-PKA "PKA.mop")
-add_keyword_test(key-PM3 "PM3.mop")
-add_keyword_test(key-PM6 "PM6.mop")
-add_keyword_test(key-PM6-D3 "PM6-D3.mop")
-add_keyword_test(key-PM6-D3H4 "PM6-D3H4.mop")
-add_keyword_test(key-PM6-D3H4X "PM6-D3H4X.mop")
-add_keyword_test(key-PM6-DHplus "PM6-DHplus.mop")
-add_keyword_test(key-PM6-DH2 "PM6-DH2.mop")
-add_keyword_test(key-PM6-DH2X "PM6-DH2X.mop")
-add_keyword_test(key-PM7 "PM7.mop")
-add_keyword_test(key-PM7-TS "PM7-TS.mop")
-#add_keyword_test(key-POWSQ "POWSQ.mop")
-#add_keyword_test(key-PRNT "PRNT.mop")
-#add_keyword_test(key-PRTCHAR "PRTCHAR.mop")
-#add_keyword_test(key-PRTINT "PRTINT.mop")
-#add_keyword_test(key-PRTMEP "PRTMEP.mop")
-#add_keyword_test(key-PRTXYZ "PRTXYZ.mop")
-add_keyword_test(key-QUARTET "QUARTET.mop")
-add_keyword_test(key-QUINTET "QUINTET.mop")
-#add_keyword_test(key-RABBIT "RABBIT.mop")
-#add_keyword_test(key-RAMA "RAMA.mop")
-#add_keyword_test(key-RE-LOCAL "RE-LOCAL.mop")
-add_keyword_test(key-RHF "RHF.mop")
-add_keyword_test(key-RM1 "RM1.mop")
-add_keyword_test(key-ROOT "ROOT.mop")
-add_keyword_test(key-SEPTET "SEPTET.mop")
-add_keyword_test(key-SEXTET "SEXTET.mop")
-add_keyword_test(key-SINGLET "SINGLET.mop")
-add_keyword_test(key-SNAP "SNAP.mop")
-#add_keyword_test(key-SPIN "SPIN.mop")
-#add_keyword_test(key-SUPER "SUPER.mop")
-add_keyword_test(key-SYMMETRY "SYMMETRY.mop")
-#add_keyword_test(key-SYMOIR "SYMOIR.mop")
-#add_keyword_test(key-SYMTRZ "SYMTRZ.mop")
-add_keyword_test(key-TDIP "TDIP.mop")
-#add_keyword_test(key-TIMES "TIMES.mop")
-add_keyword_test(key-TRIPLET "TRIPLET.mop")
-add_keyword_test(key-UHF "UHF.mop")
-#add_keyword_test(key-VECTORS "VECTORS.mop")
-add_keyword_test(key-WRTCI "WRTCI.mop")
-add_keyword_test(key-WRTCONF "WRTCONF.mop")
+add_mopac_test(key-ampersand "ampersand.mop")
+add_mopac_test(key-plus "plus.mop")
+add_mopac_test(key-plusplus "plusplus.mop")
+add_mopac_test(key-0SCF "0SCF.mop")
+add_mopac_test(key-1ELECTRON "1ELECTRON.mop")
+add_mopac_test(key-1SCF "1SCF.mop")
+add_mopac_test(key-A0 "A0.mop")
+add_mopac_test(key-AIGIN "AIGIN.mop")
+add_mopac_test(key-AIGOUT "AIGOUT.mop")
+add_mopac_test(key-ALLBONDS "ALLBONDS.mop")
+add_mopac_test(key-ALLVEC "ALLVEC.mop")
+add_mopac_test(key-AM1 "AM1.mop")
+add_mopac_test(key-ANGSTROMS "ANGSTROMS.mop")
+add_mopac_test(key-AUTOSYM "AUTOSYM.mop")
+#add_mopac_test(key-BANANA "BANANA.mop")
+add_mopac_test(key-BIRADICAL "BIRADICAL.mop")
+#add_mopac_test(key-BONDS "BONDS.mop")
+add_mopac_test(key-CdotAdotSdot "CdotAdotSdot.mop")
+add_mopac_test(key-CdotIdot "CdotIdot.mop")
+add_mopac_test(key-CdotIdotDdot "CdotIdotDdot.mop")
+#add_mopac_test(key-CARTAB "CARTAB.mop")
+add_mopac_test(key-CHARGE "CHARGE.mop")
+#add_mopac_test(key-CHARGES "CHARGES.mop")
+#add_mopac_test(key-CHARST "CHARST.mop")
+add_mopac_test(key-CIS "CIS.mop")
+add_mopac_test(key-CISD "CISD.mop")
+add_mopac_test(key-CISDT "CISDT.mop")
+#add_mopac_test(key-COMPFG "COMPFG.mop")
+#add_mopac_test(key-DCART "DCART.mop")
+#add_mopac_test(key-DEBUG "DEBUG.mop")
+#add_mopac_test(key-DEBUGPULAY "DEBUGPULAY.mop")
+#add_mopac_test(key-DERI1 "DERI1.mop")
+#add_mopac_test(key-DERI2 "DERI2.mop")
+#add_mopac_test(key-DERITR "DERITR.mop")
+#add_mopac_test(key-DERIV "DERIV.mop")
+#add_mopac_test(key-DERNVO "DERNVO.mop")
+#add_mopac_test(key-DFORCE "DFORCE.mop")
+add_mopac_test(key-DISP "DISP.mop")
+add_mopac_test(key-DOUBLET "DOUBLET.mop")
+#add_mopac_test(key-ECHO "ECHO.mop")
+#add_mopac_test(key-EIGEN "EIGEN.mop")
+#add_mopac_test(key-EIGS "EIGS.mop")
+add_mopac_test(key-EXCITED "EXCITED.mop")
+#add_mopac_test(key-FLEPO "FLEPO.mop")
+#add_mopac_test(key-FMAT "FMAT.mop")
+#add_mopac_test(key-FOCK "FOCK.mop")
+#add_mopac_test(key-FREQCY "FREQCY.mop")
+#add_mopac_test(key-GRADIENTS "GRADIENTS.mop")
+#add_mopac_test(key-HCORE "HCORE.mop")
+#add_mopac_test(key-HESSIAN "HESSIAN.mop")
+add_mopac_test(key-INDO "INDO.mop")
+#add_mopac_test(key-ITER "ITER.mop")
+#add_mopac_test(key-LARGE "LARGE.mop")
+#add_mopac_test(key-LINMIN "LINMIN.mop")
+#add_mopac_test(key-LOCAL "LOCAL.mop")
+add_mopac_test(key-MAXCI "MAXCI.mop")
+add_mopac_test(key-MECI "MECI.mop")
+#add_mopac_test(key-MINI "MINI.mop")
+add_mopac_test(key-MNDO "MNDO.mop")
+add_mopac_test(key-MNDOD "MNDOD.mop")
+#add_mopac_test(key-MOLDAT "MOLDAT.mop")
+#add_mopac_test(key-MOLSYM "MOLSYM.mop")
+add_mopac_test(key-MRCI "MRCI.mop")
+add_mopac_test(key-MS "MS.mop")
+#add_mopac_test(key-MULLIK "MULLIK.mop")
+add_mopac_test(key-NOANCI "NOANCI.mop")
+add_mopac_test(key-NONET "NONET.mop")
+add_mopac_test(key-NOSYM "NOSYM.mop")
+#add_mopac_test(key-NOXYZ "NOXYZ.mop")
+add_mopac_test(key-OCTET "OCTET.mop")
+add_mopac_test(key-OPEN "OPEN.mop")
+add_mopac_test(key-PECI "PECI.mop")
+#add_mopac_test(key-PKA "PKA.mop")
+add_mopac_test(key-PM3 "PM3.mop")
+add_mopac_test(key-PM6 "PM6.mop")
+add_mopac_test(key-PM6-D3 "PM6-D3.mop")
+add_mopac_test(key-PM6-D3H4 "PM6-D3H4.mop")
+add_mopac_test(key-PM6-D3H4X "PM6-D3H4X.mop")
+add_mopac_test(key-PM6-DHplus "PM6-DHplus.mop")
+add_mopac_test(key-PM6-DH2 "PM6-DH2.mop")
+add_mopac_test(key-PM6-DH2X "PM6-DH2X.mop")
+add_mopac_test(key-PM7 "PM7.mop")
+add_mopac_test(key-PM7-TS "PM7-TS.mop")
+#add_mopac_test(key-POWSQ "POWSQ.mop")
+#add_mopac_test(key-PRNT "PRNT.mop")
+#add_mopac_test(key-PRTCHAR "PRTCHAR.mop")
+#add_mopac_test(key-PRTINT "PRTINT.mop")
+#add_mopac_test(key-PRTMEP "PRTMEP.mop")
+#add_mopac_test(key-PRTXYZ "PRTXYZ.mop")
+add_mopac_test(key-QUARTET "QUARTET.mop")
+add_mopac_test(key-QUINTET "QUINTET.mop")
+#add_mopac_test(key-RABBIT "RABBIT.mop")
+#add_mopac_test(key-RAMA "RAMA.mop")
+#add_mopac_test(key-RE-LOCAL "RE-LOCAL.mop")
+add_mopac_test(key-RHF "RHF.mop")
+add_mopac_test(key-RM1 "RM1.mop")
+add_mopac_test(key-ROOT "ROOT.mop")
+add_mopac_test(key-SEPTET "SEPTET.mop")
+add_mopac_test(key-SEXTET "SEXTET.mop")
+add_mopac_test(key-SINGLET "SINGLET.mop")
+add_mopac_test(key-SNAP "SNAP.mop")
+#add_mopac_test(key-SPIN "SPIN.mop")
+#add_mopac_test(key-SUPER "SUPER.mop")
+add_mopac_test(key-SYMMETRY "SYMMETRY.mop")
+#add_mopac_test(key-SYMOIR "SYMOIR.mop")
+#add_mopac_test(key-SYMTRZ "SYMTRZ.mop")
+add_mopac_test(key-TDIP "TDIP.mop")
+#add_mopac_test(key-TIMES "TIMES.mop")
+add_mopac_test(key-TRIPLET "TRIPLET.mop")
+add_mopac_test(key-UHF "UHF.mop")
+#add_mopac_test(key-VECTORS "VECTORS.mop")
+add_mopac_test(key-WRTCI "WRTCI.mop")
+add_mopac_test(key-WRTCONF "WRTCONF.mop")
diff --git a/tests/regenerate_tests.sh b/tests/regenerate_tests.sh
index c8b0ded9..26804ca9 100755
--- a/tests/regenerate_tests.sh
+++ b/tests/regenerate_tests.sh
@@ -157,57 +157,3 @@ rm SALT_2.arc
mopac SITE_Individual_residues.mop
rm SITE_Individual_residues.arc
-mopac ag20.mop
-rm ag20.arc
-
-mopac ag20_cis_active.mop
-
-mopac benzene.mop
-
-mopac co_cas.mop
-
-mopac co_cis.mop
-
-mopac co_cis_2.mop
-
-mopac co_cis_PM7.mop
-rm co_cis_PM7.arc
-
-mopac co_cis_active.mop
-
-mopac co_cis_solv.mop
-
-mopac co_cis_tdip.mop
-rm co_cis_tdip.tdip
-
-mopac co_cis_trip.mop
-
-mopac co_extern.mop
-
-mopac co_fail.mop
-
-mopac co_field.mop
-
-mopac co_mrci.mop
-
-mopac co_mrci_maxci.mop
-
-mopac co_mrci_solv.mop
-
-mopac co_pm7.mop
-rm co_pm7.arc
-
-mopac co_pm7_solv.mop
-rm co_pm7_solv.arc
-
-mopac co_print.mop
-
-mopac no_cis_quar.mop
-
-mopac no_mrci.mop
-
-mopac noparam.mop
-
-mopac poly_c8.mop
-
-mopac poly_c8_mr.mop