--- /dev/null
+# ignore compiled stuff
+*.[oa]
+*.mod
+
+# ignore texteditors
+*.swp
+*~
+
+# ignore PBS output and error files
+*.[eo][0-9][0-9][0-9][0-9]*
+
+# ignore exe in bin
+bin/*exe
+
+# ignore build dir
+build/
+build2/
+build*/
+
+# latex files in documentation
+doc/*/*.aux
+doc/*/*.log
+
+
--- /dev/null
+#
+# CMake project file for UNRES
+#
+cmake_minimum_required(VERSION 2.8)
+
+project(UNRESPACK Fortran C)
+
+set(UNRES_MAJOR 4)
+set(UNRES_MINOR 0)
+set(UNRES_PATCH 1)
+set(UNRES_VERSION ${UNRES_MAJOR}.${UNRES_MINOR}.${UNRES_PATCH})
+
+#======================================
+# MACROS
+#======================================
+
+# Get system date
+MACRO (TODAY RESULT)
+ IF (WIN32)
+ EXECUTE_PROCESS(COMMAND "date" "/T" OUTPUT_VARIABLE ${RESULT})
+ string(REGEX REPLACE "(..)/(..)/..(..).*" "\\3\\2\\1" ${RESULT} ${${RESULT}})
+ ELSEIF(UNIX)
+ EXECUTE_PROCESS(COMMAND "date" OUTPUT_VARIABLE ${RESULT})
+ string(REGEX REPLACE "(...) (...) (.+) (..:..:..) (.+) (....).*" "\\1 \\2 \\3 \\4 \\5 \\6" ${RESULT} ${${RESULT}})
+ ELSE (WIN32)
+ MESSAGE(SEND_ERROR "date not implemented")
+ SET(${RESULT} 000000)
+ ENDIF (WIN32)
+ENDMACRO (TODAY)
+
+# foramt variables used in cinfo.f
+MACRO (CINFO_FORMAT FN VN VD)
+# 50 znakow
+# 73 w calej linii
+# write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
+ string(LENGTH "${VN}" VNLEN)
+ string(LENGTH "${VD}" VDLEN)
+ set(STR "${VN} ${VD}")
+ string(LENGTH "${STR}" SUMA)
+ math(EXPR STRLEN 50-${VNLEN})
+# message("lancuch=${STRLEN}")
+# Fit in one line?
+# No.
+ if(SUMA GREATER 50)
+ string(SUBSTRING "${STR}" 0 50 STR_OUT)
+# message(" write(iout,*)'${VAR} = ${STR_OUT}'")
+ file(APPEND ${FN} " write(iout,*)'${STR_OUT}'\n")
+ math(EXPR STRLEN ${SUMA}-50)
+ string(SUBSTRING "${STR}" 50 ${STRLEN} STR)
+ string(LENGTH "${STR}" STRLEN)
+ while(STRLEN GREATER 48)
+# message("Przycinam lancuch")
+ string(SUBSTRING "${STR}" 0 48 STR_OUT)
+ file(APPEND ${FN} " write(iout,*)' ${STR_OUT}'\n")
+ math(EXPR STRLEN ${STRLEN}-49)
+ string(SUBSTRING "${STR}" 49 ${STRLEN} STR)
+ string(LENGTH "${STR}" STRLEN)
+ endwhile(STRLEN GREATER 48)
+ file(APPEND ${FN} " write(iout,*)' ${STR}'\n")
+# MESSAGE("DLUGOSC = ${VNLEN}; DLUGOSCD = ${VDLEN}; SUMA=${SUMA}; ${VAR} = ${${VAR}} " )
+# Yes
+ else(SUMA GREATER 50)
+ file(APPEND ${FN} " write(iout,*)'${STR}'\n")
+ endif(SUMA GREATER 50)
+ENDMACRO (CINFO_FORMAT)
+
+# Some MPI wrappers pass double include paths
+# This macro fixes broken by semicolon occurence in path
+MACRO (FIX_DBL_INCLUDE RESULT)
+ string(REPLACE ";" " -I" ${RESULT} "${${RESULT}}")
+ENDMACRO (FIX_DBL_INCLUDE)
+
+#======================================
+# CTest stuff
+#======================================A
+
+include(CTest)
+enable_testing()
+
+
+#======================================
+# Fortran compilers stuff
+#======================================
+# Get the compiler name
+get_filename_component (Fortran_COMPILER_NAME ${CMAKE_Fortran_COMPILER} NAME)
+
+# Altough cmake enables you to set some compiler definitions it seems by default they are ignored.
+# This is a workaround to pass compiler definitions (preprocesor flags) to fortran compilers like ifort
+SET(CMAKE_Fortran_COMPILE_OBJECT "<CMAKE_Fortran_COMPILER> ${CMAKE_START_TEMP_FILE} <FLAGS> <DEFINES> -c <SOURCE> -o <OBJECT> ${CMAKE_END_TEMP_FILE}")
+
+
+# make sure that the default is a RELEASE
+if (NOT CMAKE_BUILD_TYPE)
+ set (CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo." FORCE)
+ set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "None" "Debug" "Release" "RelWithDebInfo")
+endif (NOT CMAKE_BUILD_TYPE)
+
+
+if (CMAKE_BUILD_TYPE STREQUAL "Release")
+ # Set makefile verbosity off for Release builds
+ set( CMAKE_VERBOSE_MAKEFILE 0 )
+else()
+ # Set makefile verbosity on for other builds
+ set( CMAKE_VERBOSE_MAKEFILE 1 )
+endif (CMAKE_BUILD_TYPE STREQUAL "Release")
+
+# Default Install Path
+
+set(CMAKE_INSTALL_PREFIX "${CMAKE_SOURCE_DIR}/bin" CACHE PATH "Binary install directory " FORCE)
+
+#=======================================
+# Set the varous build variables
+#=======================================
+
+# Set force field
+if (NOT UNRES_FF)
+ set(UNRES_MD_FF "GAB" CACHE STRING "Choose the force field, options are: GAB E0LL2Y" )
+ set_property(CACHE UNRES_MD_FF PROPERTY STRINGS "GAB" "E0LL2Y")
+endif (NOT UNRES_FF)
+
+# Use of MPI library (default ON)
+option(UNRES_WITH_MPI "Choose whether or not to use MPI library" ON )
+
+
+
+#=================================
+# MPI stuff
+#=================================
+
+# Note for the future - use find package to get MPI
+find_package(MPI QUIET)
+
+if (MPI_Fortran_FOUND)
+ message("MPI found")
+ FIX_DBL_INCLUDE(MPI_Fortran_INCLUDE_PATH)
+ message(MPI_Fortran_INCLUDE_PATH)
+ message(${MPI_Fortran_INCLUDE_PATH})
+ message(MPI_Fortran_LIBRARIES)
+ message(${MPI_Fortran_LIBRARIES})
+ option(UNRES_SRUN "Use srun instead of mpiexec ?" OFF )
+ option(UNRES_MPIRUN "Use mpirun instead of mpiexec ?" OFF )
+else()
+ message("MPI not found - disabling MPI compile flags ")
+ set ( UNRES_WITH_MPI "OFF")
+endif(MPI_Fortran_FOUND)
+
+#======================================
+# Detect system architecture
+#=======================================
+
+if( CMAKE_SIZEOF_VOID_P EQUAL 4 )
+ set(architektura "32")
+else (CMAKE_SIZEOF_VOID_P EQUAL 4)
+ set(architektura "64")
+endif( CMAKE_SIZEOF_VOID_P EQUAL 4 )
+
+message("Detected ${architektura}-bit architecture")
+
+#=======================================
+# Find other libraries
+#=======================================
+
+#=======================================
+# Add source files
+#=======================================
+
+
+add_subdirectory(source/xdrf)
+add_subdirectory(source/unres)
+
--- /dev/null
+Makefile puts binaries here
--- /dev/null
+1DKZ 1st domain with substrate MD with Berendsen thermostat
+SEED=-3059743 MD PDBSTART REFSTR PDBREF PDBOUT DISTCHAINMAX=100 unres_pdb
+nstep=20000 ntwx=1000 ntwe=1 dt=0.2 lang=0 tbf tau_bath=1.0 t_bath=300 respa
+WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 &
+CUTOFF=7.00000 WCORR4=0.00000
+./1dkz_cut_unres.pdb
+0
+0
--- /dev/null
+multichain energy test
+SEED=-3059743 ENERGY PDBSTART REFSTR PDBREF PDBOUT DISTCHAINMAX=100 energy_dec
+WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 &
+CUTOFF=7.00000 WCORR4=0.00000
+./1dkz_cut.pdb
+0
+0
--- /dev/null
+1DKZ 1st domain with substrate Langevin dynamics
+SEED=-3059743 MD PDBSTART REFSTR PDBREF PDBOUT DISTCHAINMAX=100 unres_pdb
+nstep=20000 ntwx=1000 ntwe=1 dt=0.2 lang=1 t_bath=300 respa
+WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 &
+CUTOFF=7.00000 WCORR4=0.00000
+./1dkz_cut_unres.pdb
+0
+0
--- /dev/null
+1DKZ 1st domain with substrate
+SEED=-3059743 MD PDBSTART REFSTR PDBREF DISTCHAINMAX=100 unres_pdb
+nstep=10000 ntwx=100 ntwe=10 dt=0.01 lang=0 t_bath=300 reset_vel=0
+WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 &
+CUTOFF=7.00000 WCORR4=0.00000
+1dkz_cut_unres.pdb
+0
+0
--- /dev/null
+1DKZ 1st domain with substrate
+SEED=-3059743 MINIMIZE PDBSTART REFSTR PDBREF PDBOUT DISTCHAINMAX=100 &
+OVERLAP NOSEARCHSC CART
+print_min_ini print_min_res print_min_stat MAXMIN=10000 MAXFUN=15000
+WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 &
+CUTOFF=7.00000 WCORR4=0.00000
+./1dkz_cut.pdb
+0
+0
--- /dev/null
+ATOM 1 N ASN A 1 -8.901 4.127 -0.555 0.00 0.00 N
+ATOM 2 CA ASN A 1 -8.608 3.135 -1.618 0.00 0.00 C
+ATOM 3 C ASN A 1 -7.117 2.964 -1.897 0.00 0.00 C
+ATOM 4 O ASN A 1 -6.634 1.849 -1.758 0.00 0.00 O
+ATOM 5 CB ASN A 1 -9.437 3.396 -2.889 0.00 0.00 C
+ATOM 6 CG ASN A 1 -10.915 3.130 -2.611 0.00 0.00 C
+ATOM 7 OD1 ASN A 1 -11.269 2.700 -1.524 0.00 0.00 O
+ATOM 8 ND2 ASN A 1 -11.806 3.406 -3.543 0.00 0.00 N
+ATOM 9 1H ASN A 1 -8.330 3.957 0.261 0.00 0.00 H
+ATOM 10 2H ASN A 1 -8.740 5.068 -0.889 0.00 0.00 H
+ATOM 11 3H ASN A 1 -9.877 4.041 -0.293 0.00 0.00 H
+ATOM 12 HA ASN A 1 -8.930 2.162 -1.239 0.00 0.00 H
+ATOM 13 1HB ASN A 1 -9.310 4.417 -3.193 0.00 0.00 H
+ATOM 14 2HB ASN A 1 -9.108 2.719 -3.679 0.00 0.00 H
+ATOM 15 1HD2 ASN A 1 -11.572 3.791 -4.444 0.00 0.00 H
+ATOM 16 2HD2 ASN A 1 -12.757 3.183 -3.294 0.00 0.00 H
+ATOM 17 N LEU A 2 -6.379 4.031 -2.228 0.00 0.00 N
+ATOM 18 CA LEU A 2 -4.923 4.002 -2.452 0.00 0.00 C
+ATOM 19 C LEU A 2 -4.136 3.187 -1.404 0.00 0.00 C
+ATOM 20 O LEU A 2 -3.391 2.274 -1.760 0.00 0.00 O
+ATOM 21 CB LEU A 2 -4.411 5.450 -2.619 0.00 0.00 C
+ATOM 22 CG LEU A 2 -4.795 6.450 -1.495 0.00 0.00 C
+ATOM 23 CD1 LEU A 2 -3.612 6.803 -0.599 0.00 0.00 C
+ATOM 24 CD2 LEU A 2 -5.351 7.748 -2.084 0.00 0.00 C
+ATOM 25 H LEU A 2 -6.821 4.923 -2.394 0.00 0.00 H
+ATOM 26 HA LEU A 2 -4.750 3.494 -3.403 0.00 0.00 H
+ATOM 27 1HB LEU A 2 -3.340 5.414 -2.672 0.00 0.00 H
+ATOM 28 2HB LEU A 2 -4.813 5.817 -3.564 0.00 0.00 H
+ATOM 29 HG LEU A 2 -5.568 6.022 -0.858 0.00 0.00 H
+ATOM 30 1HD1 LEU A 2 -3.207 5.905 -0.146 0.00 0.00 H
+ATOM 31 2HD1 LEU A 2 -2.841 7.304 -1.183 0.00 0.00 H
+ATOM 32 3HD1 LEU A 2 -3.929 7.477 0.197 0.00 0.00 H
+ATOM 33 1HD2 LEU A 2 -4.607 8.209 -2.736 0.00 0.00 H
+ATOM 34 2HD2 LEU A 2 -6.255 7.544 -2.657 0.00 0.00 H
+ATOM 35 3HD2 LEU A 2 -5.592 8.445 -1.281 0.00 0.00 H
+ATOM 36 N TYR A 3 -4.354 3.455 -0.111 0.00 0.00 N
+ATOM 37 CA TYR A 3 -3.690 2.738 0.981 0.00 0.00 C
+ATOM 38 C TYR A 3 -4.102 1.256 1.074 0.00 0.00 C
+ATOM 39 O TYR A 3 -3.291 0.409 1.442 0.00 0.00 O
+ATOM 40 CB TYR A 3 -3.964 3.472 2.302 0.00 0.00 C
+ATOM 41 CG TYR A 3 -2.824 3.339 3.290 0.00 0.00 C
+ATOM 42 CD1 TYR A 3 -1.820 4.326 3.332 0.00 0.00 C
+ATOM 43 CD2 TYR A 3 -2.746 2.217 4.138 0.00 0.00 C
+ATOM 44 CE1 TYR A 3 -0.725 4.185 4.205 0.00 0.00 C
+ATOM 45 CE2 TYR A 3 -1.657 2.076 5.018 0.00 0.00 C
+ATOM 46 CZ TYR A 3 -0.639 3.053 5.043 0.00 0.00 C
+ATOM 47 OH TYR A 3 0.433 2.881 5.861 0.00 0.00 O
+ATOM 48 H TYR A 3 -4.934 4.245 0.120 0.00 0.00 H
+ATOM 49 HA TYR A 3 -2.615 2.768 0.796 0.00 0.00 H
+ATOM 50 1HB TYR A 3 -4.117 4.513 2.091 0.00 0.00 H
+ATOM 51 2HB TYR A 3 -4.886 3.096 2.750 0.00 0.00 H
+ATOM 52 HD1 TYR A 3 -1.877 5.200 2.695 0.00 0.00 H
+ATOM 53 HD2 TYR A 3 -3.513 1.456 4.101 0.00 0.00 H
+ATOM 54 HE1 TYR A 3 0.033 4.952 4.233 0.00 0.00 H
+ATOM 55 HE2 TYR A 3 -1.576 1.221 5.669 0.00 0.00 H
+ATOM 56 HH TYR A 3 1.187 3.395 5.567 0.00 0.00 H
+ATOM 57 N ILE A 4 -5.342 0.925 0.689 0.00 0.00 N
+ATOM 58 CA ILE A 4 -5.857 -0.449 0.613 0.00 0.00 C
+ATOM 59 C ILE A 4 -5.089 -1.221 -0.470 0.00 0.00 C
+ATOM 60 O ILE A 4 -4.621 -2.334 -0.226 0.00 0.00 O
+ATOM 61 CB ILE A 4 -7.386 -0.466 0.343 0.00 0.00 C
+ATOM 62 CG1 ILE A 4 -8.197 0.540 1.197 0.00 0.00 C
+ATOM 63 CG2 ILE A 4 -7.959 -1.884 0.501 0.00 0.00 C
+ATOM 64 CD1 ILE A 4 -8.019 0.412 2.715 0.00 0.00 C
+ATOM 65 H ILE A 4 -5.906 1.656 0.283 0.00 0.00 H
+ATOM 66 HA ILE A 4 -5.670 -0.941 1.568 0.00 0.00 H
+ATOM 67 HB ILE A 4 -7.554 -0.192 -0.697 0.00 0.00 H
+ATOM 68 1HG1 ILE A 4 -7.900 1.531 0.912 0.00 0.00 H
+ATOM 69 2HG1 ILE A 4 -9.257 0.424 0.964 0.00 0.00 H
+ATOM 70 1HG2 ILE A 4 -7.509 -2.555 -0.232 0.00 0.00 H
+ATOM 71 2HG2 ILE A 4 -7.759 -2.271 1.501 0.00 0.00 H
+ATOM 72 3HG2 ILE A 4 -9.036 -1.871 0.332 0.00 0.00 H
+ATOM 73 1HD1 ILE A 4 -8.306 -0.585 3.049 0.00 0.00 H
+ATOM 74 2HD1 ILE A 4 -6.983 0.606 2.995 0.00 0.00 H
+ATOM 75 3HD1 ILE A 4 -8.656 1.144 3.213 0.00 0.00 H
+ATOM 76 N GLN A 5 -4.907 -0.601 -1.645 0.00 0.00 N
+ATOM 77 CA GLN A 5 -4.122 -1.167 -2.743 0.00 0.00 C
+ATOM 78 C GLN A 5 -2.629 -1.321 -2.390 0.00 0.00 C
+ATOM 79 O GLN A 5 -1.986 -2.240 -2.884 0.00 0.00 O
+ATOM 80 CB GLN A 5 -4.292 -0.313 -4.013 0.00 0.00 C
+ATOM 81 CG GLN A 5 -4.244 -1.171 -5.290 0.00 0.00 C
+ATOM 82 CD GLN A 5 -5.576 -1.860 -5.585 0.00 0.00 C
+ATOM 83 OE1 GLN A 5 -5.769 -3.044 -5.335 0.00 0.00 O
+ATOM 84 NE2 GLN A 5 -6.532 -1.146 -6.152 0.00 0.00 N
+ATOM 85 H GLN A 5 -5.327 0.318 -1.763 0.00 0.00 H
+ATOM 86 HA GLN A 5 -4.517 -2.162 -2.940 0.00 0.00 H
+ATOM 87 1HB GLN A 5 -5.238 0.191 -3.969 0.00 0.00 H
+ATOM 88 2HB GLN A 5 -3.492 0.429 -4.053 0.00 0.00 H
+ATOM 89 1HG GLN A 5 -3.993 -0.539 -6.120 0.00 0.00 H
+ATOM 90 2HG GLN A 5 -3.458 -1.923 -5.205 0.00 0.00 H
+ATOM 91 1HE2 GLN A 5 -6.389 -0.184 -6.408 0.00 0.00 H
+ATOM 92 2HE2 GLN A 5 -7.392 -1.635 -6.335 0.00 0.00 H
+ATOM 93 N TRP A 6 -2.074 -0.459 -1.528 0.00 0.00 N
+ATOM 94 CA TRP A 6 -0.716 -0.631 -0.993 0.00 0.00 C
+ATOM 95 C TRP A 6 -0.631 -1.766 0.044 0.00 0.00 C
+ATOM 96 O TRP A 6 0.295 -2.579 -0.004 0.00 0.00 O
+ATOM 97 CB TRP A 6 -0.221 0.703 -0.417 0.00 0.00 C
+ATOM 98 CG TRP A 6 1.148 0.652 0.194 0.00 0.00 C
+ATOM 99 CD1 TRP A 6 2.319 0.664 -0.482 0.00 0.00 C
+ATOM 100 CD2 TRP A 6 1.508 0.564 1.606 0.00 0.00 C
+ATOM 101 NE1 TRP A 6 3.371 0.560 0.411 0.00 0.00 N
+ATOM 102 CE2 TRP A 6 2.928 0.515 1.710 0.00 0.00 C
+ATOM 103 CE3 TRP A 6 0.779 0.524 2.812 0.00 0.00 C
+ATOM 104 CZ2 TRP A 6 3.599 0.445 2.938 0.00 0.00 C
+ATOM 105 CZ3 TRP A 6 1.439 0.433 4.053 0.00 0.00 C
+ATOM 106 CH2 TRP A 6 2.842 0.407 4.120 0.00 0.00 C
+ATOM 107 H TRP A 6 -2.624 0.343 -1.242 0.00 0.00 H
+ATOM 108 HA TRP A 6 -0.052 -0.908 -1.813 0.00 0.00 H
+ATOM 109 1HB TRP A 6 -0.206 1.425 -1.211 0.00 0.00 H
+ATOM 110 2HB TRP A 6 -0.921 1.044 0.344 0.00 0.00 H
+ATOM 111 HD1 TRP A 6 2.412 0.733 -1.558 0.00 0.00 H
+ATOM 112 HE1 TRP A 6 4.360 0.536 0.156 0.00 0.00 H
+ATOM 113 HE3 TRP A 6 -0.299 0.571 2.773 0.00 0.00 H
+ATOM 114 HZ2 TRP A 6 4.679 0.418 2.961 0.00 0.00 H
+ATOM 115 HZ3 TRP A 6 0.862 0.400 4.966 0.00 0.00 H
+ATOM 116 HH2 TRP A 6 3.334 0.360 5.081 0.00 0.00 H
+ATOM 117 N LEU A 7 -1.600 -1.860 0.967 0.00 0.00 N
+ATOM 118 CA LEU A 7 -1.641 -2.932 1.963 0.00 0.00 C
+ATOM 119 C LEU A 7 -1.847 -4.319 1.342 0.00 0.00 C
+ATOM 120 O LEU A 7 -1.144 -5.248 1.742 0.00 0.00 O
+ATOM 121 CB LEU A 7 -2.710 -2.645 3.033 0.00 0.00 C
+ATOM 122 CG LEU A 7 -2.301 -1.579 4.069 0.00 0.00 C
+ATOM 123 CD1 LEU A 7 -3.475 -1.323 5.018 0.00 0.00 C
+ATOM 124 CD2 LEU A 7 -1.093 -2.007 4.914 0.00 0.00 C
+ATOM 125 H LEU A 7 -2.316 -1.137 0.994 0.00 0.00 H
+ATOM 126 HA LEU A 7 -0.666 -2.978 2.445 0.00 0.00 H
+ATOM 127 1HB LEU A 7 -3.600 -2.308 2.537 0.00 0.00 H
+ATOM 128 2HB LEU A 7 -2.921 -3.571 3.572 0.00 0.00 H
+ATOM 129 HG LEU A 7 -2.061 -0.649 3.560 0.00 0.00 H
+ATOM 130 1HD1 LEU A 7 -4.343 -0.992 4.449 0.00 0.00 H
+ATOM 131 2HD1 LEU A 7 -3.725 -2.237 5.560 0.00 0.00 H
+ATOM 132 3HD1 LEU A 7 -3.211 -0.549 5.739 0.00 0.00 H
+ATOM 133 1HD2 LEU A 7 -1.270 -2.989 5.354 0.00 0.00 H
+ATOM 134 2HD2 LEU A 7 -0.195 -2.045 4.300 0.00 0.00 H
+ATOM 135 3HD2 LEU A 7 -0.922 -1.286 5.712 0.00 0.00 H
+ATOM 136 N LYS A 8 -2.753 -4.481 0.360 0.00 0.00 N
+ATOM 137 CA LYS A 8 -3.024 -5.791 -0.269 0.00 0.00 C
+ATOM 138 C LYS A 8 -1.796 -6.427 -0.937 0.00 0.00 C
+ATOM 139 O LYS A 8 -1.719 -7.648 -1.030 0.00 0.00 O
+ATOM 140 CB LYS A 8 -4.224 -5.697 -1.232 0.00 0.00 C
+ATOM 141 CG LYS A 8 -3.930 -5.009 -2.577 0.00 0.00 C
+ATOM 142 CD LYS A 8 -3.682 -5.986 -3.736 0.00 0.00 C
+ATOM 143 CE LYS A 8 -3.494 -5.199 -5.039 0.00 0.00 C
+ATOM 144 NZ LYS A 8 -4.563 -5.483 -6.023 0.00 0.00 N
+ATOM 145 H LYS A 8 -3.321 -3.675 0.097 0.00 0.00 H
+ATOM 146 HA LYS A 8 -3.309 -6.478 0.529 0.00 0.00 H
+ATOM 147 1HB LYS A 8 -4.565 -6.694 -1.436 0.00 0.00 H
+ATOM 148 2HB LYS A 8 -5.019 -5.143 -0.731 0.00 0.00 H
+ATOM 149 1HG LYS A 8 -4.769 -4.390 -2.830 0.00 0.00 H
+ATOM 150 2HG LYS A 8 -3.062 -4.368 -2.469 0.00 0.00 H
+ATOM 151 1HD LYS A 8 -2.799 -6.562 -3.536 0.00 0.00 H
+ATOM 152 2HD LYS A 8 -4.524 -6.674 -3.818 0.00 0.00 H
+ATOM 153 1HE LYS A 8 -3.502 -4.150 -4.813 0.00 0.00 H
+ATOM 154 2HE LYS A 8 -2.511 -5.439 -5.457 0.00 0.00 H
+ATOM 155 1HZ LYS A 8 -4.621 -6.474 -6.211 0.00 0.00 H
+ATOM 156 2HZ LYS A 8 -5.442 -5.124 -5.657 0.00 0.00 H
+ATOM 157 3HZ LYS A 8 -4.382 -4.983 -6.881 0.00 0.00 H
+ATOM 158 N ASP A 9 -0.828 -5.607 -1.355 0.00 0.00 N
+ATOM 159 CA ASP A 9 0.466 -6.016 -1.905 0.00 0.00 C
+ATOM 160 C ASP A 9 1.481 -6.464 -0.832 0.00 0.00 C
+ATOM 161 O ASP A 9 2.545 -6.971 -1.194 0.00 0.00 O
+ATOM 162 CB ASP A 9 1.033 -4.839 -2.724 0.00 0.00 C
+ATOM 163 CG ASP A 9 0.672 -4.906 -4.210 0.00 0.00 C
+ATOM 164 OD1 ASP A 9 -0.532 -5.051 -4.522 0.00 0.00 O
+ATOM 165 OD2 ASP A 9 1.627 -4.815 -5.017 0.00 0.00 O
+ATOM 166 H ASP A 9 -1.010 -4.616 -1.291 0.00 0.00 H
+ATOM 167 HA ASP A 9 0.319 -6.867 -2.574 0.00 0.00 H
+ATOM 168 1HB ASP A 9 0.644 -3.924 -2.320 0.00 0.00 H
+ATOM 169 2HB ASP A 9 2.116 -4.837 -2.650 0.00 0.00 H
+ATOM 170 N GLY A 10 1.185 -6.278 0.464 0.00 0.00 N
+ATOM 171 CA GLY A 10 2.060 -6.618 1.593 0.00 0.00 C
+ATOM 172 C GLY A 10 2.628 -5.412 2.353 0.00 0.00 C
+ATOM 173 O GLY A 10 3.496 -5.594 3.208 0.00 0.00 O
+ATOM 174 H GLY A 10 0.265 -5.908 0.693 0.00 0.00 H
+ATOM 175 1HA GLY A 10 1.486 -7.214 2.304 0.00 0.00 H
+ATOM 176 2HA GLY A 10 2.897 -7.228 1.252 0.00 0.00 H
+ATOM 177 N GLY A 11 2.172 -4.187 2.055 0.00 0.00 N
+ATOM 178 CA GLY A 11 2.626 -2.967 2.723 0.00 0.00 C
+ATOM 179 C GLY A 11 4.157 -2.802 2.654 0.00 0.00 C
+ATOM 180 O GLY A 11 4.710 -2.829 1.551 0.00 0.00 O
+ATOM 181 H GLY A 11 1.481 -4.089 1.319 0.00 0.00 H
+ATOM 182 1HA GLY A 11 2.164 -2.109 2.237 0.00 0.00 H
+ATOM 183 2HA GLY A 11 2.280 -2.997 3.753 0.00 0.00 H
+ATOM 184 N PRO A 12 4.871 -2.651 3.794 0.00 0.00 N
+ATOM 185 CA PRO A 12 6.333 -2.533 3.806 0.00 0.00 C
+ATOM 186 C PRO A 12 7.058 -3.729 3.165 0.00 0.00 C
+ATOM 187 O PRO A 12 8.139 -3.562 2.601 0.00 0.00 O
+ATOM 188 CB PRO A 12 6.740 -2.387 5.279 0.00 0.00 C
+ATOM 189 CG PRO A 12 5.460 -1.952 5.987 0.00 0.00 C
+ATOM 190 CD PRO A 12 4.362 -2.615 5.160 0.00 0.00 C
+ATOM 191 HA PRO A 12 6.611 -1.626 3.267 0.00 0.00 H
+ATOM 192 1HB PRO A 12 7.091 -3.323 5.670 0.00 0.00 H
+ATOM 193 2HB PRO A 12 7.531 -1.647 5.403 0.00 0.00 H
+ATOM 194 1HG PRO A 12 5.443 -2.302 7.001 0.00 0.00 H
+ATOM 195 2HG PRO A 12 5.358 -0.867 5.929 0.00 0.00 H
+ATOM 196 1HD PRO A 12 4.173 -3.609 5.516 0.00 0.00 H
+ATOM 197 2HD PRO A 12 3.440 -2.042 5.246 0.00 0.00 H
+ATOM 198 N SER A 13 6.463 -4.929 3.205 0.00 0.00 N
+ATOM 199 CA SER A 13 7.049 -6.179 2.704 0.00 0.00 C
+ATOM 200 C SER A 13 6.897 -6.369 1.185 0.00 0.00 C
+ATOM 201 O SER A 13 7.025 -7.488 0.697 0.00 0.00 O
+ATOM 202 CB SER A 13 6.458 -7.371 3.472 0.00 0.00 C
+ATOM 203 OG SER A 13 6.763 -7.264 4.850 0.00 0.00 O
+ATOM 204 H SER A 13 5.535 -4.999 3.613 0.00 0.00 H
+ATOM 205 HA SER A 13 8.121 -6.159 2.903 0.00 0.00 H
+ATOM 206 1HB SER A 13 5.393 -7.382 3.344 0.00 0.00 H
+ATOM 207 2HB SER A 13 6.880 -8.302 3.093 0.00 0.00 H
+ATOM 208 HG SER A 13 7.707 -7.394 4.970 0.00 0.00 H
+ATOM 209 N SER A 14 6.637 -5.290 0.434 0.00 0.00 N
+ATOM 210 CA SER A 14 6.389 -5.315 -1.015 0.00 0.00 C
+ATOM 211 C SER A 14 7.332 -4.405 -1.823 0.00 0.00 C
+ATOM 212 O SER A 14 7.082 -4.123 -2.993 0.00 0.00 O
+ATOM 213 CB SER A 14 4.914 -4.993 -1.265 0.00 0.00 C
+ATOM 214 OG SER A 14 4.431 -5.743 -2.358 0.00 0.00 O
+ATOM 215 H SER A 14 6.509 -4.415 0.930 0.00 0.00 H
+ATOM 216 HA SER A 14 6.562 -6.329 -1.378 0.00 0.00 H
+ATOM 217 1HB SER A 14 4.344 -5.236 -0.389 0.00 0.00 H
+ATOM 218 2HB SER A 14 4.778 -3.934 -1.457 0.00 0.00 H
+ATOM 219 HG SER A 14 3.714 -6.324 -1.987 0.00 0.00 H
+ATOM 220 N GLY A 15 8.419 -3.920 -1.202 0.00 0.00 N
+ATOM 221 CA GLY A 15 9.451 -3.116 -1.870 0.00 0.00 C
+ATOM 222 C GLY A 15 8.984 -1.725 -2.316 0.00 0.00 C
+ATOM 223 O GLY A 15 9.539 -1.177 -3.267 0.00 0.00 O
+ATOM 224 H GLY A 15 8.573 -4.210 -0.246 0.00 0.00 H
+ATOM 225 1HA GLY A 15 10.297 -2.987 -1.194 0.00 0.00 H
+ATOM 226 2HA GLY A 15 9.805 -3.652 -2.752 0.00 0.00 H
+ATOM 227 N ARG A 16 7.956 -1.164 -1.660 0.00 0.00 N
+ATOM 228 CA ARG A 16 7.289 0.084 -2.054 0.00 0.00 C
+ATOM 229 C ARG A 16 6.855 0.916 -0.829 0.00 0.00 C
+ATOM 230 O ARG A 16 6.222 0.366 0.076 0.00 0.00 O
+ATOM 231 CB ARG A 16 6.110 -0.243 -2.994 0.00 0.00 C
+ATOM 232 CG ARG A 16 5.046 -1.171 -2.378 0.00 0.00 C
+ATOM 233 CD ARG A 16 3.923 -1.592 -3.338 0.00 0.00 C
+ATOM 234 NE ARG A 16 4.251 -2.811 -4.100 0.00 0.00 N
+ATOM 235 CZ ARG A 16 4.859 -2.914 -5.274 0.00 0.00 C
+ATOM 236 NH1 ARG A 16 5.289 -1.864 -5.937 0.00 0.00 N
+ATOM 237 NH2 ARG A 16 5.035 -4.095 -5.809 0.00 0.00 N
+ATOM 238 H ARG A 16 7.579 -1.676 -0.874 0.00 0.00 H
+ATOM 239 HA ARG A 16 8.009 0.663 -2.630 0.00 0.00 H
+ATOM 240 1HB ARG A 16 5.634 0.678 -3.269 0.00 0.00 H
+ATOM 241 2HB ARG A 16 6.524 -0.720 -3.880 0.00 0.00 H
+ATOM 242 1HG ARG A 16 5.538 -2.059 -2.031 0.00 0.00 H
+ATOM 243 2HG ARG A 16 4.579 -0.652 -1.549 0.00 0.00 H
+ATOM 244 1HD ARG A 16 3.033 -1.774 -2.766 0.00 0.00 H
+ATOM 245 2HD ARG A 16 3.669 -0.765 -4.003 0.00 0.00 H
+ATOM 246 HE ARG A 16 3.963 -3.694 -3.698 0.00 0.00 H
+ATOM 247 1HH1 ARG A 16 5.150 -0.962 -5.521 0.00 0.00 H
+ATOM 248 2HH1 ARG A 16 5.761 -1.962 -6.815 0.00 0.00 H
+ATOM 249 1HH2 ARG A 16 4.649 -4.894 -5.327 0.00 0.00 H
+ATOM 250 2HH2 ARG A 16 5.508 -4.205 -6.684 0.00 0.00 H
+ATOM 251 N PRO A 17 7.156 2.230 -0.780 0.00 0.00 N
+ATOM 252 CA PRO A 17 6.782 3.088 0.345 0.00 0.00 C
+ATOM 253 C PRO A 17 5.261 3.331 0.395 0.00 0.00 C
+ATOM 254 O PRO A 17 4.586 3.165 -0.624 0.00 0.00 O
+ATOM 255 CB PRO A 17 7.554 4.394 0.119 0.00 0.00 C
+ATOM 256 CG PRO A 17 7.677 4.474 -1.401 0.00 0.00 C
+ATOM 257 CD PRO A 17 7.820 3.010 -1.816 0.00 0.00 C
+ATOM 258 HA PRO A 17 7.107 2.628 1.279 0.00 0.00 H
+ATOM 259 1HB PRO A 17 7.009 5.234 0.505 0.00 0.00 H
+ATOM 260 2HB PRO A 17 8.548 4.308 0.561 0.00 0.00 H
+ATOM 261 1HG PRO A 17 6.800 4.914 -1.836 0.00 0.00 H
+ATOM 262 2HG PRO A 17 8.540 5.066 -1.707 0.00 0.00 H
+ATOM 263 1HD PRO A 17 7.349 2.844 -2.766 0.00 0.00 H
+ATOM 264 2HD PRO A 17 8.876 2.739 -1.855 0.00 0.00 H
+ATOM 265 N PRO A 18 4.710 3.739 1.555 0.00 0.00 N
+ATOM 266 CA PRO A 18 3.287 4.031 1.686 0.00 0.00 C
+ATOM 267 C PRO A 18 2.901 5.305 0.913 0.00 0.00 C
+ATOM 268 O PRO A 18 3.684 6.256 0.871 0.00 0.00 O
+ATOM 269 CB PRO A 18 3.035 4.190 3.187 0.00 0.00 C
+ATOM 270 CG PRO A 18 4.385 4.655 3.729 0.00 0.00 C
+ATOM 271 CD PRO A 18 5.393 3.949 2.823 0.00 0.00 C
+ATOM 272 HA PRO A 18 2.719 3.181 1.316 0.00 0.00 H
+ATOM 273 1HB PRO A 18 2.274 4.924 3.372 0.00 0.00 H
+ATOM 274 2HB PRO A 18 2.781 3.223 3.618 0.00 0.00 H
+ATOM 275 1HG PRO A 18 4.482 5.721 3.654 0.00 0.00 H
+ATOM 276 2HG PRO A 18 4.518 4.377 4.775 0.00 0.00 H
+ATOM 277 1HD PRO A 18 6.262 4.562 2.682 0.00 0.00 H
+ATOM 278 2HD PRO A 18 5.662 2.983 3.253 0.00 0.00 H
+ATOM 279 N PRO A 19 1.688 5.360 0.336 0.00 0.00 N
+ATOM 280 CA PRO A 19 1.185 6.543 -0.353 0.00 0.00 C
+ATOM 281 C PRO A 19 0.715 7.607 0.655 0.00 0.00 C
+ATOM 282 O PRO A 19 -0.124 7.324 1.513 0.00 0.00 O
+ATOM 283 CB PRO A 19 0.048 6.014 -1.229 0.00 0.00 C
+ATOM 284 CG PRO A 19 -0.519 4.852 -0.412 0.00 0.00 C
+ATOM 285 CD PRO A 19 0.716 4.275 0.272 0.00 0.00 C
+ATOM 286 HA PRO A 19 1.961 6.966 -0.991 0.00 0.00 H
+ATOM 287 1HB PRO A 19 -0.697 6.770 -1.389 0.00 0.00 H
+ATOM 288 2HB PRO A 19 0.463 5.630 -2.162 0.00 0.00 H
+ATOM 289 1HG PRO A 19 -1.232 5.201 0.310 0.00 0.00 H
+ATOM 290 2HG PRO A 19 -1.019 4.114 -1.041 0.00 0.00 H
+ATOM 291 1HD PRO A 19 0.470 3.937 1.260 0.00 0.00 H
+ATOM 292 2HD PRO A 19 1.121 3.461 -0.329 0.00 0.00 H
+ATOM 293 N SER A 20 1.271 8.822 0.549 0.00 0.00 N
+ATOM 294 CA SER A 20 0.852 10.027 1.285 0.00 0.00 C
+ATOM 295 C SER A 20 -0.406 10.657 0.683 0.00 0.00 C
+ATOM 296 O SER A 20 -0.387 10.916 -0.540 0.00 0.00 O
+ATOM 297 CB SER A 20 1.972 11.071 1.284 0.00 0.00 C
+ATOM 298 OG SER A 20 3.120 10.541 1.911 0.00 0.00 O
+ATOM 299 OXT SER A 20 -1.341 10.903 1.473 0.00 0.00 O
+ATOM 300 H SER A 20 1.969 8.961 -0.165 0.00 0.00 H
+ATOM 301 HA SER A 20 0.601 9.760 2.310 0.00 0.00 H
+ATOM 302 1HB SER A 20 2.210 11.338 0.272 0.00 0.00 H
+ATOM 303 2HB SER A 20 1.636 11.959 1.824 0.00 0.00 H
+ATOM 304 HG SER A 20 2.831 10.040 2.676 0.00 0.00 H
+TER 305 SER A 20
+END
--- /dev/null
+1L2Y with Berendsen thermostat in ff_1l2y MD simulation
+SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 RESPA
+nstep=200000 ntwe=10 ntwx=10000 dt=0.20 damax=10.0 lang=0 tbf &
+tau_bath=1.0 t_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=512
+WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 &
+CUTOFF=7.00000 WCORR4=0.00000
+1L2Y.pdb
+22
+ D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO
+ SER D
+ 0
+ 0
--- /dev/null
+1L2Y with Langevin thermostat in ff_1l2y MD simulation
+SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 RESPA
+nstep=200000 ntwe=10 ntwx=10000 dt=0.20 damax=10.0 lang=1 &
+t_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=512
+WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 &
+CUTOFF=7.00000 WCORR4=0.00000
+1L2Y.pdb
+22
+ D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO
+ SER D
+ 0
+ 0
--- /dev/null
+1L2Y with Nose-Hoover thermostat in ff_1l2y
+SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 RESPA
+nstep=200000 ntwe=10 ntwx=10000 dt=0.10 damax=10.0 lang=0 &
+t_bath=300 reset_vel=0 NOSEHOOVER96 Q_NP=1.0
+WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 &
+CUTOFF=7.00000 WCORR4=0.00000
+1L2Y.pdb
+22
+ D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO
+ SER D
+ 0
+ 0
--- /dev/null
+1L2Y clustering
+nres=22 n_ene=18 ncut=1 cutoff=-58.0 pdbref rescale=2 PRINT_CART PDBOUT=1 &
+iopt=1 temper=280 one_letter
+WSC=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 &
+CUTOFF=7.00000 WCORR4=0.00000
+XNLYIQWLKDGGPSSGRPPPSX
+ 0
+1L2Y.pdb
--- /dev/null
+1L2Y small remd test
+SEED=-6086648 RE pdbref refstr ONE_LETTER rescale_mode=2 out1file extconf
+nstep=200000 ntwe=100 ntwx=1000 lang=0 tbf t_bath=300 tau_bath=1.0 &
+dt=0.10 reset_moment=1000 reset_vel=1000 damax=4.0 restart
+nrep=8 nstex=1000 tlist mlist traj1file rest1file sync nsyn=1000
+ 240 260 280 300 320 340 360 390
+ 1 1 1 1 1 1 1 1
+WSC=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 &
+CUTOFF=7.00000 WCORR4=0.00000
+1L2Y.pdb
+22
+XNLYIQWLKDGGPSSGRPPPSX
+0
+0
--- /dev/null
+SEED=-3059743 n_ene=19 isampl=1 nparmset=1 nq=1 einicheck=1 &
+rescale=2 ensembles=0 nslice=1 delta=0.02 refstr pdbref classify cxfile
+nres=22 one_letter
+XNLYIQWLKDGGPSSGRPPPSX
+0
+WSC=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 &
+CUTOFF=7.00000 WCORR4=0.00000
+
+NT=8 replica read_iset
+NR=1 TEMP= 240.0 FI= 0.00000 0.00000 0.00000 0.00000 0.00000
+KH= 0.0 Q0= 0.0
+NR=1 TEMP= 260.0 FI= 0.00000 0.00000 0.00000 0.00000 0.00000
+KH= 0.0 Q0= 0.0
+NR=1 TEMP= 280.0 FI= 0.00000 0.00000 0.00000 0.00000 0.00000
+KH= 0.0 Q0= 0.0
+NR=1 TEMP= 300.0 FI= 0.00000 0.00000 0.00000 0.00000 0.00000
+KH= 0.0 Q0= 0.0
+NR=1 TEMP= 320.0 FI= 0.00000 0.00000 0.00000 0.00000 0.00000
+KH= 0.0 Q0= 0.0
+NR=1 TEMP= 340.0 FI= 0.00000 0.00000 0.00000 0.00000 0.00000
+KH= 0.0 Q0= 0.0
+NR=1 TEMP= 360.0 FI= 0.00000 0.00000 0.00000 0.00000 0.00000
+KH= 0.0 Q0= 0.0
+NR=1 TEMP= 390.0 FI= 0.00000 0.00000 0.00000 0.00000 0.00000
+KH= 0.0 Q0= 0.0
+nfile_cx=1 rec_start=11 rec_end=200 totraj=8
+1L2Y_remd_MD000
+CUTOFF_UP=8.0 CUTOFF_LOW=4.0 NLEVEL=-2 PDBREF &
+SPLIT_BET=1 NC_FRAC_HEL=0.7 NC_FRAC_BET=0.5 NC_FRAC_PAIR=0.5 NSHIFT_PAIR=3 &
+CONT_PAIR=1 NC_FRAC_PAIR=0.5 RMS_PAIR=0
+1L2Y.pdb
--- /dev/null
+D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO
+SER D
--- /dev/null
+D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO
+SER D
--- /dev/null
+ATOM 1 N VAL A 389 66.802 120.401 46.176 1.00 41.56 N
+ATOM 2 CA VAL A 389 65.777 121.306 46.779 1.00 41.78 C
+ATOM 3 C VAL A 389 65.253 122.357 45.800 1.00 41.02 C
+ATOM 4 O VAL A 389 64.058 122.636 45.764 1.00 39.90 O
+ATOM 5 CB VAL A 389 66.329 121.964 48.013 1.00 39.87 C
+ATOM 6 N LEU A 390 66.143 122.957 45.023 1.00 41.11 N
+ATOM 7 CA LEU A 390 65.714 123.947 44.045 1.00 44.28 C
+ATOM 8 C LEU A 390 65.207 123.185 42.818 1.00 44.82 C
+ATOM 9 O LEU A 390 64.273 123.614 42.142 1.00 45.78 O
+ATOM 10 CB LEU A 390 66.884 124.862 43.673 1.00 46.75 C
+ATOM 11 CG LEU A 390 66.593 126.287 43.194 1.00 48.49 C
+ATOM 12 CD1 LEU A 390 67.884 127.093 43.241 1.00 47.83 C
+ATOM 13 CD2 LEU A 390 65.990 126.295 41.790 1.00 50.58 C
+ATOM 14 N LEU A 391 65.813 122.031 42.562 1.00 44.73 N
+ATOM 15 CA LEU A 391 65.434 121.192 41.436 1.00 44.44 C
+ATOM 16 C LEU A 391 65.396 119.728 41.862 1.00 42.78 C
+ATOM 17 O LEU A 391 65.798 119.386 42.979 1.00 44.32 O
+ATOM 18 CB LEU A 391 66.417 121.384 40.291 1.00 46.46 C
+ATOM 19 N LEU A 392 64.891 118.882 40.972 1.00 41.38 N
+ATOM 20 CA LEU A 392 64.778 117.442 41.198 1.00 39.49 C
+ATOM 21 C LEU A 392 65.043 116.715 39.892 1.00 38.29 C
+ATOM 22 O LEU A 392 64.561 117.144 38.840 1.00 39.82 O
+ATOM 23 CB LEU A 392 63.358 117.070 41.653 1.00 39.37 C
+ATOM 24 CG LEU A 392 62.921 117.208 43.115 1.00 41.05 C
+ATOM 25 CD1 LEU A 392 61.500 116.713 43.260 1.00 39.05 C
+ATOM 26 CD2 LEU A 392 63.840 116.404 44.020 1.00 42.81 C
+ATOM 27 N ASP A 393 65.845 115.655 39.940 1.00 37.58 N
+ATOM 28 CA ASP A 393 66.110 114.854 38.743 1.00 37.73 C
+ATOM 29 C ASP A 393 64.936 113.879 38.702 1.00 35.53 C
+ATOM 30 O ASP A 393 64.737 113.105 39.644 1.00 34.50 O
+ATOM 31 CB ASP A 393 67.406 114.054 38.888 1.00 43.79 C
+ATOM 32 CG ASP A 393 68.618 114.928 39.144 1.00 51.76 C
+ATOM 33 OD1 ASP A 393 68.601 115.723 40.114 1.00 57.00 O
+ATOM 34 OD2 ASP A 393 69.603 114.793 38.389 1.00 54.82 O
+ATOM 35 N VAL A 394 64.130 113.933 37.652 1.00 33.56 N
+ATOM 36 CA VAL A 394 62.982 113.037 37.571 1.00 32.50 C
+ATOM 37 C VAL A 394 62.840 112.339 36.228 1.00 32.81 C
+ATOM 38 O VAL A 394 63.392 112.788 35.219 1.00 33.51 O
+ATOM 39 CB VAL A 394 61.657 113.783 37.859 1.00 31.45 C
+ATOM 40 CG1 VAL A 394 61.667 114.355 39.263 1.00 30.02 C
+ATOM 41 CG2 VAL A 394 61.438 114.884 36.831 1.00 31.87 C
+ATOM 42 N THR A 395 62.133 111.212 36.235 1.00 30.90 N
+ATOM 43 CA THR A 395 61.870 110.458 35.021 1.00 26.98 C
+ATOM 44 C THR A 395 60.657 111.114 34.374 1.00 24.98 C
+ATOM 45 O THR A 395 59.589 111.180 34.967 1.00 26.02 O
+ATOM 46 CB THR A 395 61.548 108.963 35.330 1.00 29.07 C
+ATOM 47 OG1 THR A 395 60.572 108.869 36.388 1.00 28.48 O
+ATOM 48 CG2 THR A 395 62.807 108.225 35.737 1.00 26.54 C
+ATOM 49 N PRO A 396 60.814 111.643 33.162 1.00 23.61 N
+ATOM 50 CA PRO A 396 59.695 112.289 32.485 1.00 20.47 C
+ATOM 51 C PRO A 396 58.544 111.358 32.104 1.00 20.74 C
+ATOM 52 O PRO A 396 57.381 111.764 32.132 1.00 20.33 O
+ATOM 53 CB PRO A 396 60.356 112.894 31.250 1.00 23.24 C
+ATOM 54 CG PRO A 396 61.504 111.971 30.984 1.00 23.30 C
+ATOM 55 CD PRO A 396 62.046 111.738 32.360 1.00 23.04 C
+ATOM 56 N LEU A 397 58.866 110.126 31.726 1.00 18.68 N
+ATOM 57 CA LEU A 397 57.857 109.143 31.317 1.00 17.41 C
+ATOM 58 C LEU A 397 58.069 107.825 32.059 1.00 15.99 C
+ATOM 59 O LEU A 397 59.146 107.577 32.613 1.00 13.79 O
+ATOM 60 CB LEU A 397 57.972 108.871 29.819 1.00 16.09 C
+ATOM 61 CG LEU A 397 57.756 110.042 28.861 1.00 20.40 C
+ATOM 62 CD1 LEU A 397 58.199 109.663 27.460 1.00 17.52 C
+ATOM 63 CD2 LEU A 397 56.292 110.471 28.886 1.00 15.98 C
+ATOM 64 N SER A 398 57.052 106.973 32.036 1.00 16.06 N
+ATOM 65 CA SER A 398 57.121 105.673 32.685 1.00 16.55 C
+ATOM 66 C SER A 398 58.120 104.749 31.958 1.00 15.71 C
+ATOM 67 O SER A 398 58.355 104.877 30.744 1.00 13.62 O
+ATOM 68 CB SER A 398 55.733 105.026 32.713 1.00 18.19 C
+ATOM 69 OG SER A 398 54.820 105.780 33.492 1.00 22.62 O
+ATOM 70 N LEU A 399 58.725 103.849 32.724 1.00 15.69 N
+ATOM 71 CA LEU A 399 59.700 102.881 32.202 1.00 14.76 C
+ATOM 72 C LEU A 399 59.206 101.487 32.601 1.00 12.15 C
+ATOM 73 O LEU A 399 58.778 101.284 33.747 1.00 10.59 O
+ATOM 74 CB LEU A 399 61.082 103.131 32.823 1.00 12.03 C
+ATOM 75 CG LEU A 399 61.747 104.453 32.435 1.00 12.23 C
+ATOM 76 CD1 LEU A 399 62.966 104.713 33.295 1.00 11.64 C
+ATOM 77 CD2 LEU A 399 62.118 104.409 30.961 1.00 11.18 C
+ATOM 78 N GLY A 400 59.239 100.542 31.667 1.00 10.84 N
+ATOM 79 CA GLY A 400 58.770 99.204 31.989 1.00 9.25 C
+ATOM 80 C GLY A 400 59.089 98.218 30.897 1.00 9.67 C
+ATOM 81 O GLY A 400 59.953 98.483 30.066 1.00 10.03 O
+ATOM 82 N ILE A 401 58.383 97.092 30.871 1.00 8.21 N
+ATOM 83 CA ILE A 401 58.655 96.082 29.850 1.00 9.91 C
+ATOM 84 C ILE A 401 57.394 95.592 29.184 1.00 8.71 C
+ATOM 85 O ILE A 401 56.280 95.892 29.633 1.00 11.06 O
+ATOM 86 CB ILE A 401 59.398 94.858 30.434 1.00 8.37 C
+ATOM 87 CG1 ILE A 401 58.536 94.169 31.503 1.00 12.17 C
+ATOM 88 CG2 ILE A 401 60.751 95.279 30.991 1.00 10.44 C
+ATOM 89 CD1 ILE A 401 59.088 92.816 31.959 1.00 9.69 C
+ATOM 90 N GLU A 402 57.563 94.872 28.086 1.00 8.45 N
+ATOM 91 CA GLU A 402 56.418 94.330 27.399 1.00 7.95 C
+ATOM 92 C GLU A 402 56.050 92.962 27.968 1.00 11.41 C
+ATOM 93 O GLU A 402 56.903 92.077 28.075 1.00 11.33 O
+ATOM 94 CB GLU A 402 56.700 94.189 25.917 1.00 7.95 C
+ATOM 95 CG GLU A 402 55.536 93.564 25.185 1.00 14.85 C
+ATOM 96 CD GLU A 402 55.736 93.497 23.699 1.00 21.61 C
+ATOM 97 OE1 GLU A 402 56.767 93.998 23.196 1.00 22.57 O
+ATOM 98 OE2 GLU A 402 54.837 92.953 23.028 1.00 22.87 O
+ATOM 99 N THR A 403 54.785 92.800 28.343 1.00 11.89 N
+ATOM 100 CA THR A 403 54.304 91.528 28.856 1.00 10.43 C
+ATOM 101 C THR A 403 53.280 90.934 27.877 1.00 10.97 C
+ATOM 102 O THR A 403 52.814 91.614 26.946 1.00 9.54 O
+ATOM 103 CB THR A 403 53.726 91.666 30.277 1.00 6.79 C
+ATOM 104 OG1 THR A 403 52.708 92.678 30.295 1.00 12.17 O
+ATOM 105 CG2 THR A 403 54.824 92.035 31.257 1.00 4.52 C
+ATOM 106 N MET A 404 52.954 89.660 28.080 1.00 11.93 N
+ATOM 107 CA MET A 404 52.016 88.922 27.234 1.00 12.96 C
+ATOM 108 C MET A 404 50.735 89.689 26.908 1.00 11.37 C
+ATOM 109 O MET A 404 50.009 90.122 27.806 1.00 10.74 O
+ATOM 110 CB MET A 404 51.686 87.573 27.876 1.00 12.49 C
+ATOM 111 CG MET A 404 50.795 86.699 27.042 1.00 18.77 C
+ATOM 112 SD MET A 404 50.531 85.155 27.894 1.00 24.43 S
+ATOM 113 CE MET A 404 49.002 85.427 28.684 1.00 25.73 C
+ATOM 114 N GLY A 405 50.452 89.801 25.614 1.00 9.34 N
+ATOM 115 CA GLY A 405 49.294 90.540 25.151 1.00 12.51 C
+ATOM 116 C GLY A 405 49.763 91.833 24.487 1.00 16.11 C
+ATOM 117 O GLY A 405 48.956 92.613 23.984 1.00 15.45 O
+ATOM 118 N GLY A 406 51.077 92.054 24.476 1.00 16.41 N
+ATOM 119 CA GLY A 406 51.631 93.257 23.870 1.00 18.11 C
+ATOM 120 C GLY A 406 51.307 94.518 24.656 1.00 17.99 C
+ATOM 121 O GLY A 406 51.162 95.602 24.090 1.00 16.57 O
+ATOM 122 N VAL A 407 51.251 94.390 25.973 1.00 17.23 N
+ATOM 123 CA VAL A 407 50.920 95.521 26.827 1.00 19.49 C
+ATOM 124 C VAL A 407 52.169 95.992 27.563 1.00 19.92 C
+ATOM 125 O VAL A 407 53.065 95.189 27.839 1.00 19.84 O
+ATOM 126 CB VAL A 407 49.830 95.108 27.846 1.00 19.90 C
+ATOM 127 CG1 VAL A 407 50.353 94.017 28.768 1.00 22.99 C
+ATOM 128 CG2 VAL A 407 49.345 96.306 28.634 1.00 23.54 C
+ATOM 129 N MET A 408 52.264 97.291 27.839 1.00 17.66 N
+ATOM 130 CA MET A 408 53.421 97.781 28.572 1.00 15.92 C
+ATOM 131 C MET A 408 53.141 97.680 30.052 1.00 15.87 C
+ATOM 132 O MET A 408 52.107 98.153 30.523 1.00 16.93 O
+ATOM 133 CB MET A 408 53.773 99.235 28.238 1.00 16.80 C
+ATOM 134 CG MET A 408 54.873 99.820 29.160 1.00 20.57 C
+ATOM 135 SD MET A 408 55.368 101.540 28.812 1.00 20.16 S
+ATOM 136 CE MET A 408 56.196 101.989 30.304 1.00 16.81 C
+ATOM 137 N THR A 409 54.044 97.016 30.764 1.00 14.10 N
+ATOM 138 CA THR A 409 53.949 96.882 32.198 1.00 13.16 C
+ATOM 139 C THR A 409 55.027 97.787 32.783 1.00 14.78 C
+ATOM 140 O THR A 409 56.213 97.636 32.490 1.00 14.06 O
+ATOM 141 CB THR A 409 54.121 95.420 32.663 1.00 11.10 C
+ATOM 142 OG1 THR A 409 53.025 94.639 32.152 1.00 8.04 O
+ATOM 143 CG2 THR A 409 54.107 95.341 34.196 1.00 10.13 C
+ATOM 144 N THR A 410 54.588 98.754 33.582 1.00 14.80 N
+ATOM 145 CA THR A 410 55.474 99.726 34.197 1.00 13.89 C
+ATOM 146 C THR A 410 56.242 99.215 35.401 1.00 13.38 C
+ATOM 147 O THR A 410 55.669 98.566 36.274 1.00 12.16 O
+ATOM 148 CB THR A 410 54.663 100.969 34.621 1.00 14.10 C
+ATOM 149 OG1 THR A 410 54.024 101.521 33.468 1.00 13.11 O
+ATOM 150 CG2 THR A 410 55.572 102.027 35.248 1.00 13.01 C
+ATOM 151 N LEU A 411 57.546 99.482 35.413 1.00 11.80 N
+ATOM 152 CA LEU A 411 58.410 99.117 36.528 1.00 16.13 C
+ATOM 153 C LEU A 411 58.706 100.395 37.328 1.00 18.37 C
+ATOM 154 O LEU A 411 58.712 100.373 38.565 1.00 18.72 O
+ATOM 155 CB LEU A 411 59.710 98.475 36.037 1.00 15.48 C
+ATOM 156 CG LEU A 411 59.746 96.942 35.846 1.00 15.57 C
+ATOM 157 CD1 LEU A 411 59.718 96.267 37.205 1.00 16.13 C
+ATOM 158 CD2 LEU A 411 58.611 96.448 34.964 1.00 5.82 C
+ATOM 159 N ILE A 412 58.954 101.503 36.619 1.00 18.85 N
+ATOM 160 CA ILE A 412 59.214 102.797 37.264 1.00 17.72 C
+ATOM 161 C ILE A 412 58.268 103.844 36.680 1.00 17.54 C
+ATOM 162 O ILE A 412 58.315 104.165 35.492 1.00 14.35 O
+ATOM 163 CB ILE A 412 60.701 103.240 37.133 1.00 16.52 C
+ATOM 164 CG1 ILE A 412 61.594 102.233 37.886 1.00 13.92 C
+ATOM 165 CG2 ILE A 412 60.899 104.680 37.707 1.00 16.75 C
+ATOM 166 CD1 ILE A 412 63.045 102.556 37.869 1.00 12.03 C
+ATOM 167 N ALA A 413 57.404 104.364 37.545 1.00 18.91 N
+ATOM 168 CA ALA A 413 56.392 105.341 37.161 1.00 17.66 C
+ATOM 169 C ALA A 413 56.924 106.705 36.770 1.00 18.18 C
+ATOM 170 O ALA A 413 58.031 107.102 37.136 1.00 17.15 O
+ATOM 171 CB ALA A 413 55.377 105.496 38.270 1.00 15.49 C
+ATOM 172 N LYS A 414 56.114 107.395 35.981 1.00 20.59 N
+ATOM 173 CA LYS A 414 56.382 108.743 35.505 1.00 21.53 C
+ATOM 174 C LYS A 414 56.621 109.667 36.694 1.00 20.07 C
+ATOM 175 O LYS A 414 56.027 109.501 37.750 1.00 18.51 O
+ATOM 176 CB LYS A 414 55.153 109.206 34.727 1.00 25.08 C
+ATOM 177 CG LYS A 414 55.048 110.673 34.389 1.00 30.47 C
+ATOM 178 CD LYS A 414 53.819 110.887 33.510 1.00 33.46 C
+ATOM 179 CE LYS A 414 53.612 112.346 33.156 1.00 39.48 C
+ATOM 180 NZ LYS A 414 53.148 113.134 34.333 1.00 44.57 N
+ATOM 181 N ASN A 415 57.512 110.629 36.515 1.00 22.84 N
+ATOM 182 CA ASN A 415 57.822 111.611 37.547 1.00 21.61 C
+ATOM 183 C ASN A 415 58.380 111.024 38.822 1.00 23.19 C
+ATOM 184 O ASN A 415 58.092 111.496 39.917 1.00 24.54 O
+ATOM 185 CB ASN A 415 56.604 112.492 37.833 1.00 21.79 C
+ATOM 186 CG ASN A 415 56.214 113.327 36.634 1.00 25.98 C
+ATOM 187 OD1 ASN A 415 55.044 113.385 36.249 1.00 26.39 O
+ATOM 188 ND2 ASN A 415 57.206 113.941 35.999 1.00 26.69 N
+ATOM 189 N THR A 416 59.186 109.984 38.684 1.00 23.58 N
+ATOM 190 CA THR A 416 59.804 109.382 39.849 1.00 24.31 C
+ATOM 191 C THR A 416 61.166 110.054 39.911 1.00 24.51 C
+ATOM 192 O THR A 416 61.769 110.338 38.868 1.00 23.99 O
+ATOM 193 CB THR A 416 59.944 107.843 39.685 1.00 25.54 C
+ATOM 194 OG1 THR A 416 58.639 107.269 39.557 1.00 21.39 O
+ATOM 195 CG2 THR A 416 60.663 107.214 40.885 1.00 21.56 C
+ATOM 196 N THR A 417 61.619 110.371 41.116 1.00 24.36 N
+ATOM 197 CA THR A 417 62.903 111.025 41.279 1.00 26.52 C
+ATOM 198 C THR A 417 63.982 109.963 41.344 1.00 28.73 C
+ATOM 199 O THR A 417 63.783 108.915 41.969 1.00 30.83 O
+ATOM 200 CB THR A 417 62.922 111.872 42.555 1.00 28.66 C
+ATOM 201 OG1 THR A 417 62.785 111.022 43.701 1.00 32.67 O
+ATOM 202 CG2 THR A 417 61.750 112.853 42.538 1.00 26.79 C
+ATOM 203 N ILE A 418 65.108 110.206 40.679 1.00 29.04 N
+ATOM 204 CA ILE A 418 66.204 109.242 40.680 1.00 28.96 C
+ATOM 205 C ILE A 418 67.332 109.728 41.578 1.00 28.42 C
+ATOM 206 O ILE A 418 67.393 110.908 41.908 1.00 28.60 O
+ATOM 207 CB ILE A 418 66.720 108.960 39.247 1.00 29.51 C
+ATOM 208 CG1 ILE A 418 67.172 110.252 38.569 1.00 29.89 C
+ATOM 209 CG2 ILE A 418 65.622 108.292 38.430 1.00 32.48 C
+ATOM 210 CD1 ILE A 418 67.527 110.080 37.094 1.00 29.98 C
+ATOM 211 N PRO A 419 68.204 108.815 42.044 1.00 28.69 N
+ATOM 212 CA PRO A 419 68.231 107.368 41.802 1.00 25.76 C
+ATOM 213 C PRO A 419 67.046 106.597 42.388 1.00 25.14 C
+ATOM 214 O PRO A 419 66.499 106.955 43.444 1.00 22.39 O
+ATOM 215 CB PRO A 419 69.537 106.947 42.469 1.00 26.64 C
+ATOM 216 CG PRO A 419 69.626 107.878 43.619 1.00 27.03 C
+ATOM 217 CD PRO A 419 69.284 109.197 42.971 1.00 26.88 C
+ATOM 218 N THR A 420 66.686 105.513 41.710 1.00 25.10 N
+ATOM 219 CA THR A 420 65.576 104.663 42.126 1.00 24.18 C
+ATOM 220 C THR A 420 65.779 103.235 41.598 1.00 23.09 C
+ATOM 221 O THR A 420 66.352 103.031 40.530 1.00 24.81 O
+ATOM 222 CB THR A 420 64.226 105.236 41.624 1.00 24.71 C
+ATOM 223 OG1 THR A 420 63.142 104.421 42.096 1.00 28.31 O
+ATOM 224 CG2 THR A 420 64.205 105.305 40.107 1.00 24.49 C
+ATOM 225 N LYS A 421 65.323 102.254 42.363 1.00 21.76 N
+ATOM 226 CA LYS A 421 65.455 100.853 41.987 1.00 22.47 C
+ATOM 227 C LYS A 421 64.149 100.129 42.310 1.00 20.75 C
+ATOM 228 O LYS A 421 63.688 100.148 43.451 1.00 23.41 O
+ATOM 229 CB LYS A 421 66.618 100.221 42.765 1.00 23.33 C
+ATOM 230 CG LYS A 421 66.883 98.738 42.501 1.00 25.89 C
+ATOM 231 CD LYS A 421 68.139 98.278 43.249 1.00 29.75 C
+ATOM 232 CE LYS A 421 68.287 96.759 43.241 1.00 37.86 C
+ATOM 233 NZ LYS A 421 69.589 96.292 43.838 1.00 45.14 N
+ATOM 234 N HIS A 422 63.519 99.557 41.292 1.00 18.18 N
+ATOM 235 CA HIS A 422 62.275 98.815 41.474 1.00 17.13 C
+ATOM 236 C HIS A 422 62.412 97.460 40.785 1.00 17.39 C
+ATOM 237 O HIS A 422 63.183 97.315 39.830 1.00 14.28 O
+ATOM 238 CB HIS A 422 61.081 99.577 40.890 1.00 21.39 C
+ATOM 239 CG HIS A 422 60.766 100.860 41.604 1.00 27.67 C
+ATOM 240 ND1 HIS A 422 60.012 101.861 41.033 1.00 32.47 N
+ATOM 241 CD2 HIS A 422 61.105 101.305 42.837 1.00 29.53 C
+ATOM 242 CE1 HIS A 422 59.900 102.870 41.879 1.00 29.44 C
+ATOM 243 NE2 HIS A 422 60.554 102.557 42.981 1.00 31.55 N
+ATOM 244 N SER A 423 61.683 96.469 41.297 1.00 15.06 N
+ATOM 245 CA SER A 423 61.700 95.126 40.751 1.00 11.62 C
+ATOM 246 C SER A 423 60.320 94.480 40.757 1.00 12.51 C
+ATOM 247 O SER A 423 59.406 94.931 41.448 1.00 11.09 O
+ATOM 248 CB SER A 423 62.658 94.273 41.563 1.00 9.00 C
+ATOM 249 OG SER A 423 63.951 94.857 41.541 1.00 24.06 O
+ATOM 250 N GLN A 424 60.158 93.451 39.935 1.00 13.35 N
+ATOM 251 CA GLN A 424 58.911 92.695 39.878 1.00 14.06 C
+ATOM 252 C GLN A 424 59.264 91.342 39.270 1.00 11.40 C
+ATOM 253 O GLN A 424 60.202 91.246 38.481 1.00 11.05 O
+ATOM 254 CB GLN A 424 57.859 93.412 39.029 1.00 14.96 C
+ATOM 255 CG GLN A 424 56.540 92.689 38.983 1.00 20.11 C
+ATOM 256 CD GLN A 424 55.426 93.493 38.351 1.00 25.34 C
+ATOM 257 OE1 GLN A 424 54.387 92.932 37.996 1.00 30.61 O
+ATOM 258 NE2 GLN A 424 55.617 94.806 38.221 1.00 20.73 N
+ATOM 259 N VAL A 425 58.576 90.294 39.706 1.00 10.18 N
+ATOM 260 CA VAL A 425 58.829 88.952 39.192 1.00 8.33 C
+ATOM 261 C VAL A 425 57.794 88.615 38.132 1.00 7.89 C
+ATOM 262 O VAL A 425 56.605 88.909 38.289 1.00 9.02 O
+ATOM 263 CB VAL A 425 58.787 87.892 40.313 1.00 6.98 C
+ATOM 264 CG1 VAL A 425 58.993 86.491 39.745 1.00 6.62 C
+ATOM 265 CG2 VAL A 425 59.872 88.171 41.317 1.00 13.22 C
+ATOM 266 N PHE A 426 58.276 88.075 37.017 1.00 10.04 N
+ATOM 267 CA PHE A 426 57.427 87.661 35.908 1.00 7.96 C
+ATOM 268 C PHE A 426 57.672 86.171 35.691 1.00 10.67 C
+ATOM 269 O PHE A 426 58.504 85.559 36.377 1.00 7.43 O
+ATOM 270 CB PHE A 426 57.786 88.424 34.635 1.00 7.53 C
+ATOM 271 CG PHE A 426 57.647 89.905 34.771 1.00 9.29 C
+ATOM 272 CD1 PHE A 426 58.675 90.661 35.337 1.00 6.40 C
+ATOM 273 CD2 PHE A 426 56.461 90.537 34.417 1.00 6.17 C
+ATOM 274 CE1 PHE A 426 58.511 92.030 35.562 1.00 8.24 C
+ATOM 275 CE2 PHE A 426 56.291 91.902 34.638 1.00 10.63 C
+ATOM 276 CZ PHE A 426 57.319 92.649 35.214 1.00 9.18 C
+ATOM 277 N SER A 427 56.972 85.602 34.723 1.00 12.13 N
+ATOM 278 CA SER A 427 57.120 84.186 34.419 1.00 13.88 C
+ATOM 279 C SER A 427 56.950 83.936 32.924 1.00 13.74 C
+ATOM 280 O SER A 427 56.724 84.866 32.141 1.00 13.14 O
+ATOM 281 CB SER A 427 56.115 83.359 35.226 1.00 14.23 C
+ATOM 282 OG SER A 427 56.395 81.974 35.123 1.00 16.58 O
+ATOM 283 N THR A 428 57.045 82.672 32.539 1.00 10.10 N
+ATOM 284 CA THR A 428 56.934 82.270 31.154 1.00 9.89 C
+ATOM 285 C THR A 428 55.486 82.143 30.699 1.00 9.58 C
+ATOM 286 O THR A 428 54.625 81.724 31.469 1.00 10.73 O
+ATOM 287 CB THR A 428 57.641 80.922 30.950 1.00 7.43 C
+ATOM 288 OG1 THR A 428 57.137 79.983 31.908 1.00 8.81 O
+ATOM 289 CG2 THR A 428 59.123 81.088 31.164 1.00 7.80 C
+ATOM 290 N ALA A 429 55.239 82.473 29.435 1.00 10.07 N
+ATOM 291 CA ALA A 429 53.898 82.384 28.872 1.00 12.15 C
+ATOM 292 C ALA A 429 53.564 80.983 28.370 1.00 14.59 C
+ATOM 293 O ALA A 429 52.389 80.627 28.270 1.00 16.23 O
+ATOM 294 CB ALA A 429 53.749 83.381 27.720 1.00 10.07 C
+ATOM 295 N GLU A 430 54.587 80.189 28.053 1.00 17.52 N
+ATOM 296 CA GLU A 430 54.390 78.840 27.508 1.00 16.86 C
+ATOM 297 C GLU A 430 55.124 77.746 28.279 1.00 18.04 C
+ATOM 298 O GLU A 430 56.199 77.993 28.840 1.00 16.68 O
+ATOM 299 CB GLU A 430 54.848 78.814 26.038 1.00 14.43 C
+ATOM 300 N ASP A 431 54.566 76.528 28.237 1.00 17.18 N
+ATOM 301 CA ASP A 431 55.146 75.362 28.902 1.00 15.57 C
+ATOM 302 C ASP A 431 56.484 75.062 28.274 1.00 13.47 C
+ATOM 303 O ASP A 431 56.638 75.174 27.058 1.00 14.51 O
+ATOM 304 CB ASP A 431 54.267 74.112 28.726 1.00 19.02 C
+ATOM 305 CG ASP A 431 52.948 74.190 29.477 1.00 25.04 C
+ATOM 306 OD1 ASP A 431 52.830 74.923 30.474 1.00 23.97 O
+ATOM 307 OD2 ASP A 431 51.987 73.521 29.055 1.00 32.17 O
+ATOM 308 N ASN A 432 57.462 74.721 29.107 1.00 14.82 N
+ATOM 309 CA ASN A 432 58.804 74.371 28.643 1.00 15.76 C
+ATOM 310 C ASN A 432 59.527 75.517 27.935 1.00 16.11 C
+ATOM 311 O ASN A 432 60.479 75.280 27.185 1.00 16.39 O
+ATOM 312 CB ASN A 432 58.721 73.138 27.717 1.00 19.52 C
+ATOM 313 CG ASN A 432 60.063 72.478 27.484 1.00 20.42 C
+ATOM 314 OD1 ASN A 432 60.890 72.411 28.379 1.00 24.71 O
+ATOM 315 ND2 ASN A 432 60.277 71.969 26.280 1.00 21.78 N
+ATOM 316 N GLN A 433 59.103 76.757 28.186 1.00 14.05 N
+ATOM 317 CA GLN A 433 59.739 77.922 27.550 1.00 12.48 C
+ATOM 318 C GLN A 433 61.156 78.027 28.086 1.00 11.79 C
+ATOM 319 O GLN A 433 61.354 78.060 29.300 1.00 14.24 O
+ATOM 320 CB GLN A 433 58.952 79.198 27.867 1.00 12.34 C
+ATOM 321 CG GLN A 433 59.344 80.435 27.040 1.00 13.59 C
+ATOM 322 CD GLN A 433 58.410 81.618 27.304 1.00 12.02 C
+ATOM 323 OE1 GLN A 433 57.200 81.439 27.424 1.00 11.84 O
+ATOM 324 NE2 GLN A 433 58.967 82.822 27.396 1.00 8.54 N
+ATOM 325 N SER A 434 62.133 78.126 27.190 1.00 12.10 N
+ATOM 326 CA SER A 434 63.534 78.166 27.595 1.00 13.39 C
+ATOM 327 C SER A 434 64.153 79.546 27.714 1.00 14.28 C
+ATOM 328 O SER A 434 65.289 79.674 28.168 1.00 14.50 O
+ATOM 329 CB SER A 434 64.381 77.322 26.649 1.00 13.31 C
+ATOM 330 OG SER A 434 64.452 77.915 25.361 1.00 19.35 O
+ATOM 331 N ALA A 435 63.433 80.570 27.280 1.00 14.54 N
+ATOM 332 CA ALA A 435 63.951 81.936 27.358 1.00 14.68 C
+ATOM 333 C ALA A 435 62.812 82.947 27.354 1.00 14.21 C
+ATOM 334 O ALA A 435 61.692 82.644 26.912 1.00 10.12 O
+ATOM 335 CB ALA A 435 64.900 82.222 26.177 1.00 10.81 C
+ATOM 336 N VAL A 436 63.097 84.131 27.895 1.00 11.95 N
+ATOM 337 CA VAL A 436 62.139 85.228 27.922 1.00 11.64 C
+ATOM 338 C VAL A 436 62.855 86.402 27.284 1.00 11.42 C
+ATOM 339 O VAL A 436 64.095 86.500 27.360 1.00 8.50 O
+ATOM 340 CB VAL A 436 61.706 85.633 29.372 1.00 9.06 C
+ATOM 341 CG1 VAL A 436 60.902 84.522 30.018 1.00 15.67 C
+ATOM 342 CG2 VAL A 436 62.909 85.942 30.220 1.00 8.10 C
+ATOM 343 N SER A 437 62.098 87.216 26.554 1.00 13.13 N
+ATOM 344 CA SER A 437 62.654 88.418 25.924 1.00 14.74 C
+ATOM 345 C SER A 437 62.221 89.623 26.766 1.00 13.83 C
+ATOM 346 O SER A 437 61.047 89.752 27.135 1.00 12.93 O
+ATOM 347 CB SER A 437 62.144 88.563 24.490 1.00 16.34 C
+ATOM 348 OG SER A 437 62.450 87.392 23.754 1.00 14.28 O
+ATOM 349 N ILE A 438 63.186 90.457 27.127 1.00 15.00 N
+ATOM 350 CA ILE A 438 62.916 91.644 27.933 1.00 12.80 C
+ATOM 351 C ILE A 438 62.983 92.826 26.984 1.00 12.73 C
+ATOM 352 O ILE A 438 64.051 93.158 26.471 1.00 11.25 O
+ATOM 353 CB ILE A 438 63.961 91.824 29.054 1.00 12.22 C
+ATOM 354 CG1 ILE A 438 63.994 90.585 29.958 1.00 11.06 C
+ATOM 355 CG2 ILE A 438 63.633 93.057 29.903 1.00 13.49 C
+ATOM 356 CD1 ILE A 438 62.702 90.329 30.723 1.00 13.39 C
+ATOM 357 N HIS A 439 61.822 93.390 26.677 1.00 13.43 N
+ATOM 358 CA HIS A 439 61.747 94.530 25.775 1.00 14.48 C
+ATOM 359 C HIS A 439 61.481 95.766 26.638 1.00 12.92 C
+ATOM 360 O HIS A 439 60.375 95.951 27.164 1.00 9.78 O
+ATOM 361 CB HIS A 439 60.648 94.302 24.735 1.00 15.94 C
+ATOM 362 CG HIS A 439 60.520 95.405 23.727 1.00 24.67 C
+ATOM 363 ND1 HIS A 439 59.388 95.583 22.958 1.00 24.89 N
+ATOM 364 CD2 HIS A 439 61.385 96.379 23.355 1.00 23.80 C
+ATOM 365 CE1 HIS A 439 59.563 96.615 22.152 1.00 24.10 C
+ATOM 366 NE2 HIS A 439 60.767 97.115 22.374 1.00 24.13 N
+ATOM 367 N VAL A 440 62.523 96.573 26.824 1.00 13.20 N
+ATOM 368 CA VAL A 440 62.427 97.786 27.640 1.00 14.26 C
+ATOM 369 C VAL A 440 61.654 98.903 26.929 1.00 13.79 C
+ATOM 370 O VAL A 440 61.915 99.221 25.766 1.00 11.88 O
+ATOM 371 CB VAL A 440 63.824 98.267 28.083 1.00 14.63 C
+ATOM 372 CG1 VAL A 440 63.699 99.403 29.104 1.00 8.57 C
+ATOM 373 CG2 VAL A 440 64.599 97.096 28.675 1.00 7.93 C
+ATOM 374 N LEU A 441 60.725 99.521 27.644 1.00 13.56 N
+ATOM 375 CA LEU A 441 59.887 100.550 27.051 1.00 13.65 C
+ATOM 376 C LEU A 441 59.816 101.829 27.870 1.00 14.13 C
+ATOM 377 O LEU A 441 59.875 101.794 29.105 1.00 13.65 O
+ATOM 378 CB LEU A 441 58.460 100.009 26.896 1.00 13.29 C
+ATOM 379 CG LEU A 441 58.189 98.693 26.150 1.00 8.24 C
+ATOM 380 CD1 LEU A 441 56.842 98.150 26.579 1.00 11.87 C
+ATOM 381 CD2 LEU A 441 58.228 98.886 24.660 1.00 6.76 C
+ATOM 382 N GLN A 442 59.699 102.956 27.171 1.00 12.71 N
+ATOM 383 CA GLN A 442 59.557 104.267 27.811 1.00 13.03 C
+ATOM 384 C GLN A 442 58.280 104.877 27.225 1.00 10.54 C
+ATOM 385 O GLN A 442 58.120 104.923 26.009 1.00 12.26 O
+ATOM 386 CB GLN A 442 60.755 105.176 27.495 1.00 9.71 C
+ATOM 387 CG GLN A 442 60.667 106.537 28.177 1.00 15.82 C
+ATOM 388 CD GLN A 442 61.711 107.544 27.702 1.00 17.30 C
+ATOM 389 OE1 GLN A 442 61.967 107.674 26.502 1.00 18.88 O
+ATOM 390 NE2 GLN A 442 62.281 108.293 28.642 1.00 14.70 N
+ATOM 391 N GLY A 443 57.353 105.310 28.070 1.00 13.43 N
+ATOM 392 CA GLY A 443 56.140 105.914 27.545 1.00 14.05 C
+ATOM 393 C GLY A 443 54.951 105.758 28.471 1.00 16.58 C
+ATOM 394 O GLY A 443 55.047 105.069 29.494 1.00 16.73 O
+ATOM 395 N GLU A 444 53.814 106.329 28.073 1.00 15.05 N
+ATOM 396 CA GLU A 444 52.596 106.292 28.892 1.00 17.52 C
+ATOM 397 C GLU A 444 51.451 105.506 28.287 1.00 16.68 C
+ATOM 398 O GLU A 444 50.338 105.497 28.834 1.00 19.22 O
+ATOM 399 CB GLU A 444 52.102 107.718 29.150 1.00 18.82 C
+ATOM 400 CG GLU A 444 53.064 108.556 29.941 1.00 16.64 C
+ATOM 401 CD GLU A 444 53.346 107.956 31.282 1.00 16.62 C
+ATOM 402 OE1 GLU A 444 52.404 107.750 32.067 1.00 25.29 O
+ATOM 403 OE2 GLU A 444 54.519 107.701 31.567 1.00 19.25 O
+ATOM 404 N ARG A 445 51.707 104.889 27.141 1.00 18.04 N
+ATOM 405 CA ARG A 445 50.698 104.104 26.420 1.00 18.94 C
+ATOM 406 C ARG A 445 50.529 102.690 26.988 1.00 16.02 C
+ATOM 407 O ARG A 445 51.450 102.143 27.591 1.00 12.94 O
+ATOM 408 CB ARG A 445 51.073 104.045 24.938 1.00 20.30 C
+ATOM 409 CG ARG A 445 51.384 105.417 24.351 1.00 25.36 C
+ATOM 410 CD ARG A 445 50.133 106.305 24.221 1.00 26.65 C
+ATOM 411 NE ARG A 445 49.486 106.076 22.935 1.00 28.47 N
+ATOM 412 CZ ARG A 445 48.235 105.670 22.801 1.00 27.14 C
+ATOM 413 NH1 ARG A 445 47.505 105.480 23.876 1.00 31.50 N
+ATOM 414 NH2 ARG A 445 47.755 105.352 21.607 1.00 28.78 N
+ATOM 415 N LYS A 446 49.336 102.126 26.833 1.00 17.01 N
+ATOM 416 CA LYS A 446 49.063 100.785 27.334 1.00 19.65 C
+ATOM 417 C LYS A 446 49.576 99.738 26.354 1.00 19.50 C
+ATOM 418 O LYS A 446 49.998 98.648 26.753 1.00 17.95 O
+ATOM 419 CB LYS A 446 47.574 100.609 27.633 1.00 19.82 C
+ATOM 420 CG LYS A 446 47.060 101.622 28.657 1.00 26.33 C
+ATOM 421 CD LYS A 446 47.786 101.509 29.998 1.00 31.41 C
+ATOM 422 CE LYS A 446 47.709 102.806 30.793 1.00 32.23 C
+ATOM 423 NZ LYS A 446 48.514 103.886 30.145 1.00 39.76 N
+ATOM 424 N ARG A 447 49.579 100.088 25.074 1.00 19.52 N
+ATOM 425 CA ARG A 447 50.090 99.192 24.051 1.00 19.78 C
+ATOM 426 C ARG A 447 51.608 99.380 24.011 1.00 19.42 C
+ATOM 427 O ARG A 447 52.107 100.496 23.870 1.00 17.44 O
+ATOM 428 CB ARG A 447 49.481 99.529 22.689 1.00 21.82 C
+ATOM 429 CG ARG A 447 49.502 98.376 21.710 1.00 29.62 C
+ATOM 430 CD ARG A 447 48.851 98.730 20.376 1.00 31.19 C
+ATOM 431 NE ARG A 447 47.428 99.073 20.472 1.00 30.45 N
+ATOM 432 CZ ARG A 447 46.427 98.243 20.178 1.00 30.88 C
+ATOM 433 NH1 ARG A 447 46.687 97.001 19.787 1.00 30.02 N
+ATOM 434 NH2 ARG A 447 45.168 98.679 20.183 1.00 26.32 N
+ATOM 435 N ALA A 448 52.347 98.297 24.206 1.00 17.43 N
+ATOM 436 CA ALA A 448 53.798 98.353 24.178 1.00 15.79 C
+ATOM 437 C ALA A 448 54.318 98.989 22.889 1.00 16.31 C
+ATOM 438 O ALA A 448 55.266 99.771 22.924 1.00 17.69 O
+ATOM 439 CB ALA A 448 54.373 96.945 24.329 1.00 16.65 C
+ATOM 440 N ALA A 449 53.685 98.666 21.762 1.00 13.73 N
+ATOM 441 CA ALA A 449 54.100 99.174 20.457 1.00 16.36 C
+ATOM 442 C ALA A 449 54.001 100.697 20.309 1.00 19.16 C
+ATOM 443 O ALA A 449 54.694 101.289 19.479 1.00 20.23 O
+ATOM 444 CB ALA A 449 53.299 98.484 19.349 1.00 15.52 C
+ATOM 445 N ASP A 450 53.144 101.321 21.112 1.00 19.48 N
+ATOM 446 CA ASP A 450 52.947 102.766 21.053 1.00 19.98 C
+ATOM 447 C ASP A 450 53.927 103.514 21.950 1.00 21.32 C
+ATOM 448 O ASP A 450 53.852 104.736 22.095 1.00 23.98 O
+ATOM 449 CB ASP A 450 51.505 103.105 21.450 1.00 19.13 C
+ATOM 450 CG ASP A 450 50.485 102.534 20.485 1.00 18.79 C
+ATOM 451 OD1 ASP A 450 50.839 102.321 19.311 1.00 18.21 O
+ATOM 452 OD2 ASP A 450 49.321 102.306 20.888 1.00 20.85 O
+ATOM 453 N ASN A 451 54.852 102.780 22.552 1.00 18.41 N
+ATOM 454 CA ASN A 451 55.817 103.387 23.444 1.00 16.55 C
+ATOM 455 C ASN A 451 57.175 103.406 22.794 1.00 13.65 C
+ATOM 456 O ASN A 451 57.362 102.834 21.729 1.00 14.21 O
+ATOM 457 CB ASN A 451 55.862 102.654 24.790 1.00 14.56 C
+ATOM 458 CG ASN A 451 54.583 102.831 25.585 1.00 19.32 C
+ATOM 459 OD1 ASN A 451 54.323 103.904 26.125 1.00 15.66 O
+ATOM 460 ND2 ASN A 451 53.758 101.790 25.631 1.00 18.15 N
+ATOM 461 N LYS A 452 58.103 104.127 23.404 1.00 14.23 N
+ATOM 462 CA LYS A 452 59.449 104.221 22.875 1.00 14.44 C
+ATOM 463 C LYS A 452 60.241 102.995 23.306 1.00 15.79 C
+ATOM 464 O LYS A 452 60.340 102.686 24.490 1.00 14.96 O
+ATOM 465 CB LYS A 452 60.116 105.492 23.372 1.00 11.04 C
+ATOM 466 CG LYS A 452 61.612 105.564 23.157 1.00 17.41 C
+ATOM 467 CD LYS A 452 61.979 105.577 21.685 1.00 22.69 C
+ATOM 468 CE LYS A 452 63.461 105.876 21.496 1.00 22.34 C
+ATOM 469 NZ LYS A 452 63.803 105.823 20.057 1.00 24.57 N
+ATOM 470 N SER A 453 60.778 102.277 22.333 1.00 18.15 N
+ATOM 471 CA SER A 453 61.564 101.096 22.638 1.00 17.53 C
+ATOM 472 C SER A 453 62.982 101.507 22.989 1.00 16.09 C
+ATOM 473 O SER A 453 63.659 102.170 22.199 1.00 19.51 O
+ATOM 474 CB SER A 453 61.572 100.150 21.449 1.00 16.75 C
+ATOM 475 OG SER A 453 62.535 99.134 21.652 1.00 24.36 O
+ATOM 476 N LEU A 454 63.431 101.146 24.182 1.00 14.22 N
+ATOM 477 CA LEU A 454 64.786 101.487 24.592 1.00 14.90 C
+ATOM 478 C LEU A 454 65.785 100.387 24.259 1.00 14.80 C
+ATOM 479 O LEU A 454 66.993 100.601 24.332 1.00 16.22 O
+ATOM 480 CB LEU A 454 64.831 101.820 26.083 1.00 14.89 C
+ATOM 481 CG LEU A 454 64.027 103.063 26.493 1.00 17.20 C
+ATOM 482 CD1 LEU A 454 63.992 103.197 28.016 1.00 10.63 C
+ATOM 483 CD2 LEU A 454 64.633 104.304 25.856 1.00 11.70 C
+ATOM 484 N GLY A 455 65.276 99.219 23.879 1.00 14.73 N
+ATOM 485 CA GLY A 455 66.133 98.093 23.540 1.00 14.05 C
+ATOM 486 C GLY A 455 65.555 96.790 24.078 1.00 15.34 C
+ATOM 487 O GLY A 455 64.476 96.786 24.713 1.00 13.36 O
+ATOM 488 N GLN A 456 66.229 95.678 23.784 1.00 12.93 N
+ATOM 489 CA GLN A 456 65.789 94.372 24.270 1.00 12.80 C
+ATOM 490 C GLN A 456 66.929 93.396 24.337 1.00 13.30 C
+ATOM 491 O GLN A 456 67.979 93.599 23.712 1.00 12.62 O
+ATOM 492 CB GLN A 456 64.635 93.793 23.437 1.00 14.53 C
+ATOM 493 CG GLN A 456 64.971 93.109 22.114 1.00 23.29 C
+ATOM 494 CD GLN A 456 63.703 92.589 21.426 1.00 29.80 C
+ATOM 495 OE1 GLN A 456 62.597 92.739 21.953 1.00 34.08 O
+ATOM 496 NE2 GLN A 456 63.855 91.989 20.257 1.00 29.06 N
+ATOM 497 N PHE A 457 66.743 92.368 25.153 1.00 14.97 N
+ATOM 498 CA PHE A 457 67.742 91.309 25.329 1.00 13.65 C
+ATOM 499 C PHE A 457 66.997 90.070 25.825 1.00 13.62 C
+ATOM 500 O PHE A 457 65.842 90.160 26.274 1.00 12.08 O
+ATOM 501 CB PHE A 457 68.825 91.735 26.337 1.00 11.87 C
+ATOM 502 CG PHE A 457 68.316 91.909 27.742 1.00 8.91 C
+ATOM 503 CD1 PHE A 457 67.640 93.070 28.115 1.00 12.90 C
+ATOM 504 CD2 PHE A 457 68.489 90.899 28.691 1.00 8.56 C
+ATOM 505 CE1 PHE A 457 67.134 93.223 29.423 1.00 11.62 C
+ATOM 506 CE2 PHE A 457 67.994 91.034 29.986 1.00 8.11 C
+ATOM 507 CZ PHE A 457 67.314 92.200 30.358 1.00 13.83 C
+ATOM 508 N ASN A 458 67.645 88.918 25.732 1.00 14.19 N
+ATOM 509 CA ASN A 458 67.024 87.667 26.165 1.00 14.76 C
+ATOM 510 C ASN A 458 67.722 87.094 27.383 1.00 11.69 C
+ATOM 511 O ASN A 458 68.898 87.383 27.640 1.00 9.44 O
+ATOM 512 CB ASN A 458 67.137 86.581 25.078 1.00 15.86 C
+ATOM 513 CG ASN A 458 66.479 86.963 23.779 1.00 19.81 C
+ATOM 514 OD1 ASN A 458 67.007 86.673 22.704 1.00 27.44 O
+ATOM 515 ND2 ASN A 458 65.319 87.584 23.854 1.00 22.23 N
+ATOM 516 N LEU A 459 66.972 86.309 28.146 1.00 10.65 N
+ATOM 517 CA LEU A 459 67.527 85.580 29.277 1.00 11.81 C
+ATOM 518 C LEU A 459 67.174 84.131 28.891 1.00 12.42 C
+ATOM 519 O LEU A 459 65.999 83.826 28.691 1.00 9.59 O
+ATOM 520 CB LEU A 459 66.846 85.945 30.605 1.00 11.29 C
+ATOM 521 CG LEU A 459 67.260 85.016 31.768 1.00 10.65 C
+ATOM 522 CD1 LEU A 459 68.761 85.094 31.999 1.00 11.16 C
+ATOM 523 CD2 LEU A 459 66.503 85.336 33.039 1.00 6.22 C
+ATOM 524 N ASP A 460 68.180 83.287 28.661 1.00 14.64 N
+ATOM 525 CA ASP A 460 67.912 81.892 28.309 1.00 18.46 C
+ATOM 526 C ASP A 460 68.342 80.926 29.426 1.00 18.08 C
+ATOM 527 O ASP A 460 68.667 81.349 30.546 1.00 18.20 O
+ATOM 528 CB ASP A 460 68.523 81.516 26.925 1.00 22.97 C
+ATOM 529 CG ASP A 460 70.047 81.349 26.947 1.00 28.32 C
+ATOM 530 OD1 ASP A 460 70.686 81.610 27.988 1.00 35.64 O
+ATOM 531 OD2 ASP A 460 70.625 80.929 25.910 1.00 31.91 O
+ATOM 532 N GLY A 461 68.247 79.632 29.157 1.00 17.48 N
+ATOM 533 CA GLY A 461 68.633 78.640 30.149 1.00 14.64 C
+ATOM 534 C GLY A 461 67.545 78.300 31.153 1.00 14.37 C
+ATOM 535 O GLY A 461 67.823 77.658 32.173 1.00 13.00 O
+ATOM 536 N ILE A 462 66.314 78.745 30.897 1.00 11.24 N
+ATOM 537 CA ILE A 462 65.219 78.468 31.805 1.00 9.81 C
+ATOM 538 C ILE A 462 64.905 76.972 31.656 1.00 14.99 C
+ATOM 539 O ILE A 462 64.709 76.476 30.545 1.00 13.71 O
+ATOM 540 CB ILE A 462 63.991 79.350 31.487 1.00 10.90 C
+ATOM 541 CG1 ILE A 462 64.380 80.833 31.581 1.00 7.22 C
+ATOM 542 CG2 ILE A 462 62.855 79.086 32.476 1.00 5.99 C
+ATOM 543 CD1 ILE A 462 63.321 81.764 31.036 1.00 9.22 C
+ATOM 544 N ASN A 463 64.951 76.254 32.775 1.00 15.96 N
+ATOM 545 CA ASN A 463 64.709 74.811 32.799 1.00 16.40 C
+ATOM 546 C ASN A 463 63.254 74.485 32.560 1.00 15.65 C
+ATOM 547 O ASN A 463 62.377 75.279 32.905 1.00 16.06 O
+ATOM 548 CB ASN A 463 65.158 74.215 34.142 1.00 15.65 C
+ATOM 549 CG ASN A 463 66.664 74.314 34.354 1.00 17.94 C
+ATOM 550 OD1 ASN A 463 67.121 74.739 35.410 1.00 24.45 O
+ATOM 551 ND2 ASN A 463 67.438 73.951 33.340 1.00 11.62 N
+ATOM 552 N PRO A 464 62.971 73.297 31.985 1.00 17.97 N
+ATOM 553 CA PRO A 464 61.604 72.848 31.693 1.00 16.55 C
+ATOM 554 C PRO A 464 60.667 72.951 32.888 1.00 15.79 C
+ATOM 555 O PRO A 464 60.966 72.466 33.980 1.00 13.53 O
+ATOM 556 CB PRO A 464 61.804 71.400 31.227 1.00 16.73 C
+ATOM 557 CG PRO A 464 63.151 71.016 31.789 1.00 17.77 C
+ATOM 558 CD PRO A 464 63.945 72.265 31.589 1.00 16.44 C
+ATOM 559 N ALA A 465 59.538 73.621 32.675 1.00 15.68 N
+ATOM 560 CA ALA A 465 58.559 73.831 33.736 1.00 13.01 C
+ATOM 561 C ALA A 465 57.234 74.257 33.153 1.00 11.36 C
+ATOM 562 O ALA A 465 57.167 74.726 32.013 1.00 11.74 O
+ATOM 563 CB ALA A 465 59.048 74.910 34.701 1.00 12.79 C
+ATOM 564 N PRO A 466 56.145 74.023 33.890 1.00 9.53 N
+ATOM 565 CA PRO A 466 54.845 74.429 33.375 1.00 10.46 C
+ATOM 566 C PRO A 466 54.871 75.952 33.215 1.00 13.60 C
+ATOM 567 O PRO A 466 55.627 76.643 33.900 1.00 15.01 O
+ATOM 568 CB PRO A 466 53.897 74.027 34.502 1.00 10.38 C
+ATOM 569 CG PRO A 466 54.561 72.841 35.092 1.00 10.19 C
+ATOM 570 CD PRO A 466 56.002 73.249 35.138 1.00 11.09 C
+ATOM 571 N ARG A 467 54.061 76.472 32.310 1.00 11.58 N
+ATOM 572 CA ARG A 467 53.988 77.909 32.098 1.00 14.67 C
+ATOM 573 C ARG A 467 53.558 78.601 33.405 1.00 14.39 C
+ATOM 574 O ARG A 467 52.734 78.067 34.168 1.00 12.28 O
+ATOM 575 CB ARG A 467 53.007 78.201 30.950 1.00 15.27 C
+ATOM 576 CG ARG A 467 52.027 79.319 31.186 1.00 26.52 C
+ATOM 577 CD ARG A 467 50.714 78.794 31.708 1.00 32.97 C
+ATOM 578 NE ARG A 467 49.671 79.819 31.745 1.00 38.01 N
+ATOM 579 CZ ARG A 467 49.172 80.440 30.676 1.00 39.71 C
+ATOM 580 NH1 ARG A 467 49.618 80.168 29.453 1.00 40.17 N
+ATOM 581 NH2 ARG A 467 48.193 81.318 30.830 1.00 43.12 N
+ATOM 582 N GLY A 468 54.154 79.754 33.691 1.00 12.30 N
+ATOM 583 CA GLY A 468 53.780 80.487 34.886 1.00 13.22 C
+ATOM 584 C GLY A 468 54.484 80.068 36.161 1.00 13.24 C
+ATOM 585 O GLY A 468 54.252 80.643 37.226 1.00 16.18 O
+ATOM 586 N MET A 469 55.357 79.074 36.070 1.00 13.95 N
+ATOM 587 CA MET A 469 56.066 78.613 37.248 1.00 9.80 C
+ATOM 588 C MET A 469 57.419 79.270 37.432 1.00 7.30 C
+ATOM 589 O MET A 469 57.776 79.628 38.560 1.00 11.24 O
+ATOM 590 CB MET A 469 56.210 77.090 37.235 1.00 14.57 C
+ATOM 591 CG MET A 469 54.886 76.349 37.252 1.00 11.74 C
+ATOM 592 SD MET A 469 53.964 76.624 38.773 1.00 16.63 S
+ATOM 593 CE MET A 469 55.032 75.788 40.004 1.00 16.22 C
+ATOM 594 N PRO A 470 58.197 79.451 36.344 1.00 6.43 N
+ATOM 595 CA PRO A 470 59.512 80.084 36.498 1.00 6.36 C
+ATOM 596 C PRO A 470 59.396 81.471 37.126 1.00 7.96 C
+ATOM 597 O PRO A 470 58.376 82.144 36.964 1.00 8.42 O
+ATOM 598 CB PRO A 470 60.020 80.182 35.058 1.00 2.01 C
+ATOM 599 CG PRO A 470 59.389 79.016 34.407 1.00 6.74 C
+ATOM 600 CD PRO A 470 57.981 79.049 34.942 1.00 2.87 C
+ATOM 601 N GLN A 471 60.427 81.878 37.854 1.00 8.89 N
+ATOM 602 CA GLN A 471 60.474 83.192 38.501 1.00 9.20 C
+ATOM 603 C GLN A 471 61.597 84.033 37.899 1.00 8.16 C
+ATOM 604 O GLN A 471 62.773 83.866 38.237 1.00 10.02 O
+ATOM 605 CB GLN A 471 60.717 83.039 39.995 1.00 9.60 C
+ATOM 606 CG GLN A 471 59.567 82.423 40.734 1.00 10.12 C
+ATOM 607 CD GLN A 471 59.960 82.060 42.130 1.00 13.38 C
+ATOM 608 OE1 GLN A 471 60.435 82.909 42.887 1.00 11.80 O
+ATOM 609 NE2 GLN A 471 59.823 80.787 42.473 1.00 13.04 N
+TER
+ATOM 1586 N ASN B 1 50.916 87.960 38.874 1.00 44.00 N
+ATOM 1587 CA ASN B 1 51.409 86.848 38.000 1.00 43.84 C
+ATOM 1588 C ASN B 1 51.328 87.322 36.535 1.00 42.11 C
+ATOM 1589 O ASN B 1 50.291 87.181 35.873 1.00 44.48 O
+ATOM 1590 CB ASN B 1 50.546 85.588 38.191 1.00 46.01 C
+ATOM 1591 CG ASN B 1 50.629 85.004 39.602 1.00 45.80 C
+ATOM 1592 OD1 ASN B 1 51.524 84.210 39.887 1.00 44.67 O
+ATOM 1593 ND2 ASN B 1 49.735 85.350 40.509 1.00 46.09 N
+ATOM 1594 N ARG B 2 52.433 87.890 36.064 1.00 35.57 N
+ATOM 1595 CA ARG B 2 52.535 88.441 34.691 1.00 29.49 C
+ATOM 1596 C ARG B 2 53.571 87.642 33.875 1.00 23.83 C
+ATOM 1597 O ARG B 2 54.701 87.412 34.329 1.00 20.77 O
+ATOM 1598 CB ARG B 2 52.938 89.913 34.774 1.00 32.62 C
+ATOM 1599 CG ARG B 2 52.247 90.788 33.732 1.00 37.00 C
+ATOM 1600 CD ARG B 2 50.750 91.002 33.987 1.00 39.40 C
+ATOM 1601 NE ARG B 2 50.110 91.674 32.852 1.00 45.26 N
+ATOM 1602 CZ ARG B 2 48.830 92.052 32.796 1.00 43.75 C
+ATOM 1603 NH1 ARG B 2 47.998 91.839 33.821 1.00 46.56 N
+ATOM 1604 NH2 ARG B 2 48.287 92.657 31.730 1.00 38.31 N
+ATOM 1605 N LEU B 3 53.154 87.253 32.671 1.00 20.24 N
+ATOM 1606 CA LEU B 3 53.957 86.385 31.774 1.00 16.52 C
+ATOM 1607 C LEU B 3 54.680 87.156 30.650 1.00 18.18 C
+ATOM 1608 O LEU B 3 54.230 88.217 30.195 1.00 19.10 O
+ATOM 1609 CB LEU B 3 53.047 85.356 31.102 1.00 16.15 C
+ATOM 1610 CG LEU B 3 52.039 84.721 32.065 1.00 19.50 C
+ATOM 1611 CD1 LEU B 3 51.282 83.547 31.437 1.00 14.28 C
+ATOM 1612 CD2 LEU B 3 52.692 84.170 33.335 1.00 15.93 C
+ATOM 1613 N LEU B 4 55.792 86.554 30.231 1.00 16.47 N
+ATOM 1614 CA LEU B 4 56.663 87.085 29.164 1.00 19.43 C
+ATOM 1615 C LEU B 4 56.831 86.065 28.033 1.00 23.19 C
+ATOM 1616 O LEU B 4 56.990 84.860 28.276 1.00 22.82 O
+ATOM 1617 CB LEU B 4 58.079 87.341 29.693 1.00 19.12 C
+ATOM 1618 CG LEU B 4 58.180 88.456 30.733 1.00 17.73 C
+ATOM 1619 CD1 LEU B 4 59.559 88.501 31.405 1.00 12.55 C
+ATOM 1620 CD2 LEU B 4 57.957 89.847 30.140 1.00 17.88 C
+ATOM 1621 N LEU B 5 56.802 86.577 26.816 1.00 24.60 N
+ATOM 1622 CA LEU B 5 56.996 85.756 25.610 1.00 28.12 C
+ATOM 1623 C LEU B 5 58.500 85.546 25.375 1.00 29.59 C
+ATOM 1624 O LEU B 5 59.340 86.110 26.084 1.00 25.36 O
+ATOM 1625 CB LEU B 5 56.427 86.462 24.374 1.00 28.78 C
+ATOM 1626 CG LEU B 5 54.953 86.856 24.493 1.00 34.00 C
+ATOM 1627 CD1 LEU B 5 54.418 87.505 23.212 1.00 39.31 C
+ATOM 1628 CD2 LEU B 5 54.035 85.668 24.776 1.00 35.03 C
+ATOM 1629 N THR B 6 58.789 84.739 24.375 1.00 36.94 N
+ATOM 1630 CA THR B 6 60.168 84.413 23.938 1.00 46.93 C
+ATOM 1631 C THR B 6 60.429 84.992 22.530 1.00 53.45 C
+ATOM 1632 O THR B 6 60.035 84.497 21.525 1.00 55.77 O
+ATOM 1633 CB THR B 6 60.274 82.890 23.673 1.00 47.77 C
+ATOM 1634 OG1 THR B 6 59.175 82.194 24.254 1.00 50.02 O
+ATOM 1635 CG2 THR B 6 61.554 82.237 24.171 1.00 47.99 C
+ATOM 1636 N GLY B 7 61.060 86.100 22.224 1.00 57.31 N
+ATOM 1637 CA GLY B 7 61.287 86.364 20.727 1.00 59.28 C
+ATOM 1638 C GLY B 7 62.799 86.350 20.621 1.00 61.25 C
+ATOM 1639 O GLY B 7 63.375 85.252 20.478 1.00 61.03 O
+ATOM 1640 OXT GLY B 7 62.159 83.147 19.227 1.00 65.40 O
--- /dev/null
+REMARK 1DKZ 1st domain with substrate ENERGY -3.32121E+02
+SHEET 1 B1 2 VAL 37 THR 40 0
+SHEET 2 B1 2 ASN 85 LEU 88 1 N ASN 85 O VAL 37
+SHEET 1 B2 2 ASP 5 THR 7 0
+SHEET 2 B2 2 THR 28 ILE 30 -1 N ILE 30 O ASP 5
+SHEET 1 B3 2 LEU 9 LEU 11 0
+SHEET 2 B3 2 ALA 25 ASN 27 -1 N ASN 27 O LEU 9
+SHEET 1 B4 2 SER 10 GLU 14 0
+SHEET 2 B4 2 HIS 51 GLY 55 -1 N GLY 55 O SER 10
+SHEET 1 B5 2 GLY 12 THR 15 0
+SHEET 2 B5 2 VAL 19 THR 22 -1 N THR 22 O GLY 12
+SHEET 1 B6 2 SER 46 HIS 51 0
+SHEET 2 B6 2 GLN 68 GLY 73 -1 N GLY 73 O SER 46
+ATOM 1 CA VAL A 1 -1.453 -1.710 -3.275 0.000
+ATOM 2 CB VAL A 1 -2.904 -1.873 -3.572 0.000
+ATOM 3 CA LEU A 2 -0.107 -2.245 -6.784 0.000
+ATOM 4 CB LEU A 2 1.932 -1.838 -6.677 0.000
+ATOM 5 CA LEU A 3 -3.268 -4.155 -7.656 0.000
+ATOM 6 CB LEU A 3 -3.198 -5.880 -8.109 0.000
+ATOM 7 CA LEU A 4 -5.271 -0.916 -7.604 0.000
+ATOM 8 CB LEU A 4 -5.656 1.061 -7.097 0.000
+ATOM 9 CA ASP A 5 -7.662 -2.034 -10.362 0.000
+ATOM 10 CB ASP A 5 -7.037 -3.950 -10.134 0.000
+ATOM 11 CA VAL A 6 -10.077 0.814 -9.307 0.000
+ATOM 12 CB VAL A 6 -9.960 2.239 -8.912 0.000
+ATOM 13 CA THR A 7 -13.459 0.219 -10.944 0.000
+ATOM 14 CB THR A 7 -14.046 -0.472 -9.773 0.000
+ATOM 15 CA PRO A 8 -15.282 3.599 -11.068 0.000
+ATOM 16 CB PRO A 8 -13.959 3.984 -11.417 0.000
+ATOM 17 CA LEU A 9 -18.745 4.063 -12.558 0.000
+ATOM 18 CB LEU A 9 -19.601 3.660 -14.415 0.000
+ATOM 19 CA SER A 10 -20.656 1.052 -11.302 0.000
+ATOM 20 CB SER A 10 -21.314 0.405 -12.234 0.000
+ATOM 21 CA LEU A 11 -17.815 -1.126 -12.705 0.000
+ATOM 22 CB LEU A 11 -16.385 0.030 -13.685 0.000
+ATOM 23 CA GLY A 12 -19.262 -4.650 -12.963 0.000
+ATOM 24 CA ILE A 13 -18.391 -8.425 -13.473 0.000
+ATOM 25 CB ILE A 13 -18.483 -9.591 -11.966 0.000
+ATOM 26 CA GLU A 14 -19.687 -8.923 -17.105 0.000
+ATOM 27 CB GLU A 14 -18.340 -10.472 -18.983 0.000
+ATOM 28 CA THR A 15 -20.450 -12.604 -16.684 0.000
+ATOM 29 CB THR A 15 -20.554 -12.534 -15.219 0.000
+ATOM 30 CA MET A 16 -23.404 -14.645 -17.910 0.000
+ATOM 31 CB MET A 16 -24.566 -16.674 -17.032 0.000
+ATOM 32 CA GLY A 17 -21.668 -14.295 -21.258 0.000
+ATOM 33 CA GLY A 18 -22.155 -10.509 -20.998 0.000
+ATOM 34 CA VAL A 19 -25.091 -10.548 -18.438 0.000
+ATOM 35 CB VAL A 19 -25.950 -11.732 -18.703 0.000
+ATOM 36 CA MET A 20 -23.745 -8.842 -15.255 0.000
+ATOM 37 CB MET A 20 -22.472 -6.734 -15.609 0.000
+ATOM 38 CA THR A 21 -22.686 -8.793 -11.555 0.000
+ATOM 39 CB THR A 21 -22.618 -10.148 -10.972 0.000
+ATOM 40 CA THR A 22 -21.077 -6.212 -9.188 0.000
+ATOM 41 CB THR A 22 -21.516 -4.876 -8.740 0.000
+ATOM 42 CA LEU A 23 -17.760 -7.660 -7.965 0.000
+ATOM 43 CB LEU A 23 -16.625 -9.139 -7.023 0.000
+ATOM 44 CA ILE A 24 -15.657 -4.736 -9.079 0.000
+ATOM 45 CB ILE A 24 -15.527 -4.499 -10.963 0.000
+ATOM 46 CA ALA A 25 -18.036 -2.240 -7.442 0.000
+ATOM 47 CB ALA A 25 -18.289 -2.455 -6.742 0.000
+ATOM 48 CA LYS A 26 -19.778 1.149 -7.325 0.000
+ATOM 49 CB LYS A 26 -22.728 0.437 -7.805 0.000
+ATOM 50 CA ASN A 27 -16.671 3.274 -6.958 0.000
+ATOM 51 CB ASN A 27 -15.548 4.883 -7.380 0.000
+ATOM 52 CA THR A 28 -14.496 0.454 -5.530 0.000
+ATOM 53 CB THR A 28 -15.474 -0.131 -4.589 0.000
+ATOM 54 CA THR A 29 -11.322 -1.538 -6.081 0.000
+ATOM 55 CB THR A 29 -10.022 -1.223 -5.448 0.000
+ATOM 56 CA ILE A 30 -11.172 -4.710 -8.240 0.000
+ATOM 57 CB ILE A 30 -11.150 -4.404 -10.140 0.000
+ATOM 58 CA PRO A 31 -8.842 -5.660 -5.216 0.000
+ATOM 59 CB PRO A 31 -7.851 -4.814 -5.790 0.000
+ATOM 60 CA THR A 32 -12.097 -5.207 -3.198 0.000
+ATOM 61 CB THR A 32 -13.172 -4.531 -3.964 0.000
+ATOM 62 CA LYS A 33 -13.053 -8.439 -5.081 0.000
+ATOM 63 CB LYS A 33 -10.875 -8.766 -7.235 0.000
+ATOM 64 CA HIS A 34 -16.226 -8.899 -2.914 0.000
+ATOM 65 CB HIS A 34 -17.141 -6.324 -3.062 0.000
+ATOM 66 CA SER A 35 -18.237 -11.906 -4.123 0.000
+ATOM 67 CB SER A 35 -18.134 -13.087 -4.686 0.000
+ATOM 68 CA GLN A 36 -21.198 -11.226 -1.735 0.000
+ATOM 69 CB GLN A 36 -20.795 -8.511 -2.143 0.000
+ATOM 70 CA VAL A 37 -22.758 -14.350 -3.187 0.000
+ATOM 71 CB VAL A 37 -23.605 -15.558 -3.005 0.000
+ATOM 72 CA PHE A 38 -21.893 -13.501 -6.816 0.000
+ATOM 73 CB PHE A 38 -21.412 -10.578 -6.429 0.000
+ATOM 74 CA SER A 39 -22.390 -17.177 -7.720 0.000
+ATOM 75 CB SER A 39 -23.505 -17.837 -7.527 0.000
+ATOM 76 CA THR A 40 -21.045 -19.809 -10.081 0.000
+ATOM 77 CB THR A 40 -20.723 -21.059 -9.363 0.000
+ATOM 78 CA ALA A 41 -23.574 -20.063 -12.895 0.000
+ATOM 79 CB ALA A 41 -23.498 -19.324 -13.132 0.000
+ATOM 80 CA GLU A 42 -23.421 -23.316 -14.816 0.000
+ATOM 81 CB GLU A 42 -23.169 -22.004 -16.482 0.000
+ATOM 82 CA ASP A 43 -24.155 -26.995 -14.326 0.000
+ATOM 83 CB ASP A 43 -25.390 -28.601 -14.445 0.000
+ATOM 84 CA ASN A 44 -21.288 -27.257 -11.865 0.000
+ATOM 85 CB ASN A 44 -19.958 -28.582 -12.574 0.000
+ATOM 86 CA GLN A 45 -19.028 -24.534 -13.403 0.000
+ATOM 87 CB GLN A 45 -19.696 -21.842 -13.289 0.000
+ATOM 88 CA SER A 46 -17.011 -23.508 -10.334 0.000
+ATOM 89 CB SER A 46 -16.822 -23.597 -9.041 0.000
+ATOM 90 CA ALA A 47 -14.161 -22.148 -12.477 0.000
+ATOM 91 CB ALA A 47 -14.222 -22.407 -13.206 0.000
+ATOM 92 CA VAL A 48 -16.358 -19.032 -12.966 0.000
+ATOM 93 CB VAL A 48 -16.826 -18.904 -11.565 0.000
+ATOM 94 CA SER A 49 -14.833 -17.081 -15.949 0.000
+ATOM 95 CB SER A 49 -15.138 -17.536 -17.139 0.000
+ATOM 96 CA ILE A 50 -16.196 -13.533 -16.524 0.000
+ATOM 97 CB ILE A 50 -16.393 -13.508 -14.896 0.000
+ATOM 98 CA HIS A 51 -15.259 -10.067 -17.944 0.000
+ATOM 99 CB HIS A 51 -14.140 -8.537 -19.915 0.000
+ATOM 100 CA VAL A 52 -14.566 -7.213 -15.436 0.000
+ATOM 101 CB VAL A 52 -13.101 -7.162 -15.152 0.000
+ATOM 102 CA LEU A 53 -16.880 -4.450 -16.967 0.000
+ATOM 103 CB LEU A 53 -18.061 -5.511 -18.314 0.000
+ATOM 104 CA GLN A 54 -17.660 -0.720 -17.313 0.000
+ATOM 105 CB GLN A 54 -17.092 1.929 -17.917 0.000
+ATOM 106 CA GLY A 55 -21.381 -0.616 -16.418 0.000
+ATOM 107 CA GLU A 56 -23.697 -2.941 -14.427 0.000
+ATOM 108 CB GLU A 56 -24.024 -3.885 -12.551 0.000
+ATOM 109 CA ARG A 57 -26.365 -4.272 -16.832 0.000
+ATOM 110 CB ARG A 57 -24.498 -2.067 -18.680 0.000
+ATOM 111 CA LYS A 58 -27.970 -7.094 -18.812 0.000
+ATOM 112 CB LYS A 58 -28.763 -8.962 -17.025 0.000
+ATOM 113 CA ARG A 59 -26.085 -6.142 -21.980 0.000
+ATOM 114 CB ARG A 59 -27.098 -4.531 -24.830 0.000
+ATOM 115 CA ALA A 60 -22.946 -5.294 -19.961 0.000
+ATOM 116 CB ALA A 60 -22.942 -6.026 -19.693 0.000
+ATOM 117 CA ALA A 61 -21.096 -6.516 -23.015 0.000
+ATOM 118 CB ALA A 61 -20.822 -7.204 -23.250 0.000
+ATOM 119 CA ASP A 62 -22.413 -3.298 -24.631 0.000
+ATOM 120 CB ASP A 62 -23.736 -2.987 -23.122 0.000
+ATOM 121 CA ASN A 63 -20.130 -1.329 -22.308 0.000
+ATOM 122 CB ASN A 63 -20.501 -2.163 -20.519 0.000
+ATOM 123 CA LYS A 64 -16.399 -1.126 -21.591 0.000
+ATOM 124 CB LYS A 64 -14.327 0.039 -20.297 0.000
+ATOM 125 CA SER A 65 -15.504 -4.847 -21.005 0.000
+ATOM 126 CB SER A 65 -15.876 -5.228 -22.203 0.000
+ATOM 127 CA LEU A 66 -12.126 -4.616 -19.183 0.000
+ATOM 128 CB LEU A 66 -12.711 -3.350 -17.630 0.000
+ATOM 129 CA GLY A 67 -10.371 -7.975 -18.688 0.000
+ATOM 130 CA GLN A 68 -11.098 -11.227 -16.806 0.000
+ATOM 131 CB GLN A 68 -11.795 -13.905 -17.010 0.000
+ATOM 132 CA PHE A 69 -12.783 -12.134 -13.477 0.000
+ATOM 133 CB PHE A 69 -13.267 -9.980 -11.459 0.000
+ATOM 134 CA ASN A 70 -11.735 -15.827 -13.363 0.000
+ATOM 135 CB ASN A 70 -10.770 -17.575 -13.517 0.000
+ATOM 136 CA LEU A 71 -13.694 -16.622 -10.146 0.000
+ATOM 137 CB LEU A 71 -14.731 -15.230 -8.982 0.000
+ATOM 138 CA ASP A 72 -12.151 -20.050 -9.315 0.000
+ATOM 139 CB ASP A 72 -10.253 -19.574 -9.845 0.000
+ATOM 140 CA GLY A 73 -14.470 -20.732 -6.339 0.000
+ATOM 141 CA ILE A 74 -18.265 -20.688 -5.620 0.000
+ATOM 142 CB ILE A 74 -19.069 -18.955 -5.565 0.000
+ATOM 143 CA ASN A 75 -20.642 -23.661 -5.571 0.000
+ATOM 144 CB ASN A 75 -20.174 -24.194 -3.695 0.000
+ATOM 145 CA PRO A 76 -22.944 -24.799 -8.392 0.000
+ATOM 146 CB PRO A 76 -22.699 -25.996 -7.666 0.000
+ATOM 147 CA ALA A 77 -26.095 -22.868 -9.184 0.000
+ATOM 148 CB ALA A 77 -25.839 -22.134 -9.095 0.000
+ATOM 149 CA PRO A 78 -28.813 -22.490 -11.812 0.000
+ATOM 150 CB PRO A 78 -29.557 -23.176 -10.813 0.000
+ATOM 151 CA ARG A 79 -27.722 -18.929 -12.407 0.000
+ATOM 152 CB ARG A 79 -28.049 -16.171 -14.385 0.000
+ATOM 153 CA GLY A 80 -27.848 -18.193 -8.638 0.000
+ATOM 154 CA MET A 81 -26.917 -19.675 -5.247 0.000
+ATOM 155 CB MET A 81 -28.120 -21.363 -5.688 0.000
+ATOM 156 CA PRO A 82 -23.544 -20.636 -3.689 0.000
+ATOM 157 CB PRO A 82 -23.406 -21.224 -4.976 0.000
+ATOM 158 CA GLN A 83 -20.719 -18.825 -1.892 0.000
+ATOM 159 CB GLN A 83 -19.546 -16.326 -1.595 0.000
+TER
+ATOM 160 CA ASN B 1 -27.604 -13.231 -5.657 0.000
+ATOM 161 CB ASN B 1 -29.388 -12.377 -5.991 0.000
+ATOM 162 CA ARG B 2 -25.919 -12.951 -9.077 0.000
+ATOM 163 CB ARG B 2 -26.217 -10.466 -11.431 0.000
+ATOM 164 CA LEU B 3 -24.068 -15.184 -11.618 0.000
+ATOM 165 CB LEU B 3 -24.504 -13.935 -13.223 0.000
+ATOM 166 CA LEU B 4 -20.316 -15.681 -12.429 0.000
+ATOM 167 CB LEU B 4 -19.867 -15.354 -10.418 0.000
+ATOM 168 CA LEU B 5 -20.397 -17.985 -15.523 0.000
+ATOM 169 CB LEU B 5 -19.741 -16.763 -17.079 0.000
+ATOM 170 CA THR B 6 -18.507 -20.799 -17.405 0.000
+ATOM 171 CB THR B 6 -19.135 -22.129 -17.204 0.000
+ATOM 172 CA GLY B 7 -17.462 -18.963 -20.609 0.000
+TER
+CONECT 1 3 2
+CONECT 3 5 4
+CONECT 5 7 6
+CONECT 7 9 8
+CONECT 9 11 10
+CONECT 11 13 12
+CONECT 13 15 14
+CONECT 15 17 16
+CONECT 17 19 18
+CONECT 19 21 20
+CONECT 21 23 22
+CONECT 23 24
+CONECT 24 26 25
+CONECT 26 28 27
+CONECT 28 30 29
+CONECT 30 32 31
+CONECT 32 33
+CONECT 33 34
+CONECT 34 36 35
+CONECT 36 38 37
+CONECT 38 40 39
+CONECT 40 42 41
+CONECT 42 44 43
+CONECT 44 46 45
+CONECT 46 48 47
+CONECT 48 50 49
+CONECT 50 52 51
+CONECT 52 54 53
+CONECT 54 56 55
+CONECT 56 58 57
+CONECT 58 60 59
+CONECT 60 62 61
+CONECT 62 64 63
+CONECT 64 66 65
+CONECT 66 68 67
+CONECT 68 70 69
+CONECT 70 72 71
+CONECT 72 74 73
+CONECT 74 76 75
+CONECT 76 78 77
+CONECT 78 80 79
+CONECT 80 82 81
+CONECT 82 84 83
+CONECT 84 86 85
+CONECT 86 88 87
+CONECT 88 90 89
+CONECT 90 92 91
+CONECT 92 94 93
+CONECT 94 96 95
+CONECT 96 98 97
+CONECT 98 100 99
+CONECT 100 102 101
+CONECT 102 104 103
+CONECT 104 106 105
+CONECT 106 107
+CONECT 107 109 108
+CONECT 109 111 110
+CONECT 111 113 112
+CONECT 113 115 114
+CONECT 115 117 116
+CONECT 117 119 118
+CONECT 119 121 120
+CONECT 121 123 122
+CONECT 123 125 124
+CONECT 125 127 126
+CONECT 127 129 128
+CONECT 129 130
+CONECT 130 132 131
+CONECT 132 134 133
+CONECT 134 136 135
+CONECT 136 138 137
+CONECT 138 140 139
+CONECT 140 141
+CONECT 141 143 142
+CONECT 143 145 144
+CONECT 145 147 146
+CONECT 147 149 148
+CONECT 149 151 150
+CONECT 151 153 152
+CONECT 153 154
+CONECT 154 156 155
+CONECT 156 158 157
+CONECT 158 159
+CONECT 160 162 161
+CONECT 162 164 163
+CONECT 164 166 165
+CONECT 166 168 167
+CONECT 168 170 169
+CONECT 170 172 171
+ENDMDL
--- /dev/null
+HEADER CELL CYCLE 23-FEB-00 1EI0
+TITLE NMR STRUCTURE OF THE ALPHA-HELICAL HAIRPIN OF P8MTCP1
+COMPND MOL_ID: 1;
+COMPND 2 MOLECULE: P8MTCP1;
+COMPND 3 CHAIN: A;
+COMPND 4 FRAGMENT: ALPHA-HELICAL HAIRPIN MOTIF OF P8MTCP1;
+COMPND 5 SYNONYM: MATURE T-CELL PROLIFERATION-1 TYPE A;
+COMPND 6 ENGINEERED: YES
+SOURCE MOL_ID: 1;
+SOURCE 2 SYNTHETIC: YES;
+SOURCE 3 OTHER_DETAILS: THE SEQUENCE IS FOUND NATURALLY IN HOMO
+SOURCE 4 SAPIENS (HUMANS).
+KEYWDS HELIX-TURN-HELIX, DISULFIDE BRIDGES
+EXPDTA NMR, MINIMIZED AVERAGE STRUCTURE
+AUTHOR P.BARTHE,S.ROCHETTE,C.VITA,C.ROUMESTAND
+REVDAT 1 23-FEB-01 1EI0 0
+JRNL AUTH P.BARTHE,S.ROCHETTE,C.VITA,C.ROUMESTAND
+JRNL TITL SYNTHESIS AND NMR SOLUTION STRUCTURE OF AN
+JRNL TITL 2 ALPHA-HELICAL HAIRPIN STAPLED WITH TWO DISULFIDE
+JRNL TITL 3 BRIDGES.
+JRNL REF PROTEIN SCI. V. 9 942 2000
+JRNL REFN ASTM PRCIEI US ISSN 0961-8368
+REMARK 1
+REMARK 2
+REMARK 2 RESOLUTION. NOT APPLICABLE.
+REMARK 3
+REMARK 3 REFINEMENT.
+REMARK 3 PROGRAM : AMBER 4.1
+REMARK 3 AUTHORS : PEARLMAN
+REMARK 3
+REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A
+REMARK 3 TOTAL OF 322 RESTRAINTS, 285 ARE NOE-DERIVED DISTANCE
+REMARK 3 CONSTRAINTS, 29 DIHEDRAL ANGLE RESTRAINTS, NO DISTANCE
+REMARK 3 RESTRAINTS FROM HYDROGEN BONDS.
+REMARK 4
+REMARK 4 1EI0 COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998
+REMARK 100
+REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 25-FEB-2000.
+REMARK 100 THE RCSB ID CODE IS RCSB010592.
+REMARK 210
+REMARK 210 EXPERIMENTAL DETAILS
+REMARK 210 EXPERIMENT TYPE : NMR
+REMARK 210 TEMPERATURE (KELVIN) : 293.00
+REMARK 210 PH : 5.50
+REMARK 210 IONIC STRENGTH : 0
+REMARK 210 PRESSURE : AMBIENT
+REMARK 210 SAMPLE CONTENTS : 2MM ALPHA2-P8
+REMARK 210
+REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY
+REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
+REMARK 210 SPECTROMETER MODEL : AMX
+REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
+REMARK 210
+REMARK 210 STRUCTURE DETERMINATION.
+REMARK 210 SOFTWARE USED : UXNMR 94, GIFA 4.2,
+REMARK 210 DIANA 2.1
+REMARK 210 METHOD USED : DISTANCE GEOMETRY,
+REMARK 210 MOLECULAR DYNAMICS
+REMARK 210
+REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
+REMARK 210 CONFORMERS, NUMBER SUBMITTED : NULL
+REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
+REMARK 210
+REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
+REMARK 210
+REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D
+REMARK 210 HOMONUCLEAR TECHNIQUES.
+REMARK 215
+REMARK 215 NMR STUDY
+REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION
+REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
+REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON
+REMARK 215 THESE RECORDS ARE MEANINGLESS.
+REMARK 900
+REMARK 900 RELATED ENTRIES
+REMARK 900 RELATED ID: 1HP8 RELATED DB: PDB
+REMARK 900 AVERAGE NMR STRUCTURE OF P8MTCP1
+REMARK 900 RELATED ID: 2HP8 RELATED DB: PDB
+REMARK 900 30 BEST NMR STRUCTURES OF P8MTCP1
+REMARK 999
+REMARK 999 SEQUENCE
+REMARK 999 THE 4 MUTATIONS ARE DUE TO SYNTHESIS PROCEDURES.
+DBREF 1EI0 A 1 38 SWS P56277 MTC1_HUMAN 5 42
+SEQADV 1EI0 ALA A 8 SWS P56277 CYS 12 SEE REMARK 999
+SEQADV 1EI0 LEU A 20 SWS P56277 MET 24 SEE REMARK 999
+SEQADV 1EI0 LYS A 32 SWS P56277 ARG 36 SEE REMARK 999
+SEQADV 1EI0 ALA A 35 SWS P56277 CYS 39 SEE REMARK 999
+SEQRES 1 A 38 ASP PRO CYS GLN LYS GLN ALA ALA GLU ILE GLN LYS CYS
+SEQRES 2 A 38 LEU GLN ALA ASN SER TYR LEU GLU SER LYS CYS GLN ALA
+SEQRES 3 A 38 VAL ILE GLN GLU LEU LYS LYS CYS ALA ALA GLN TYR
+HELIX 1 1 CYS A 3 ASN A 17 1 15
+HELIX 2 2 LEU A 20 LYS A 23 5 4
+HELIX 3 3 CYS A 24 TYR A 38 1 15
+SSBOND 1 CYS A 3 CYS A 34
+SSBOND 2 CYS A 13 CYS A 24
+CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1
+ORIGX1 1.000000 0.000000 0.000000 0.00000
+ORIGX2 0.000000 1.000000 0.000000 0.00000
+ORIGX3 0.000000 0.000000 1.000000 0.00000
+SCALE1 1.000000 0.000000 0.000000 0.00000
+SCALE2 0.000000 1.000000 0.000000 0.00000
+SCALE3 0.000000 0.000000 1.000000 0.00000
+ATOM 1 N ASP A 1 6.608 13.604 0.992 1.00 0.00 N
+ATOM 2 CA ASP A 1 5.940 13.464 -0.292 1.00 0.00 C
+ATOM 3 C ASP A 1 4.484 13.008 -0.040 1.00 0.00 C
+ATOM 4 O ASP A 1 4.148 12.816 1.128 1.00 0.00 O
+ATOM 5 CB ASP A 1 6.784 12.556 -1.212 1.00 0.00 C
+ATOM 6 CG ASP A 1 6.704 11.044 -0.956 1.00 0.00 C
+ATOM 7 OD1 ASP A 1 7.788 10.412 -0.976 1.00 0.00 O
+ATOM 8 OD2 ASP A 1 5.580 10.500 -0.848 1.00 0.00 O
+ATOM 9 H ASP A 1 5.952 13.416 1.748 1.00 0.00 H
+ATOM 10 HA ASP A 1 5.904 14.456 -0.740 1.00 0.00 H
+ATOM 11 1HB ASP A 1 6.508 12.732 -2.248 1.00 0.00 H
+ATOM 12 2HB ASP A 1 7.828 12.864 -1.124 1.00 0.00 H
+ATOM 13 N PRO A 2 3.620 12.868 -1.072 1.00 0.00 N
+ATOM 14 CA PRO A 2 2.256 12.356 -0.936 1.00 0.00 C
+ATOM 15 C PRO A 2 2.176 11.032 -0.164 1.00 0.00 C
+ATOM 16 O PRO A 2 1.832 11.036 1.016 1.00 0.00 O
+ATOM 17 CB PRO A 2 1.692 12.280 -2.372 1.00 0.00 C
+ATOM 18 CG PRO A 2 2.504 13.328 -3.120 1.00 0.00 C
+ATOM 19 CD PRO A 2 3.876 13.212 -2.460 1.00 0.00 C
+ATOM 20 HA PRO A 2 1.636 13.076 -0.400 1.00 0.00 H
+ATOM 21 1HB PRO A 2 1.876 11.308 -2.832 1.00 0.00 H
+ATOM 22 2HB PRO A 2 0.628 12.504 -2.396 1.00 0.00 H
+ATOM 23 1HG PRO A 2 2.552 13.116 -4.188 1.00 0.00 H
+ATOM 24 2HG PRO A 2 2.092 14.320 -2.940 1.00 0.00 H
+ATOM 25 1HD PRO A 2 4.428 12.396 -2.936 1.00 0.00 H
+ATOM 26 2HD PRO A 2 4.420 14.148 -2.556 1.00 0.00 H
+ATOM 27 N CYS A 3 2.452 9.896 -0.824 1.00 0.00 N
+ATOM 28 CA CYS A 3 2.116 8.568 -0.308 1.00 0.00 C
+ATOM 29 C CYS A 3 3.120 7.480 -0.708 1.00 0.00 C
+ATOM 30 O CYS A 3 2.744 6.308 -0.804 1.00 0.00 O
+ATOM 31 CB CYS A 3 0.708 8.204 -0.792 1.00 0.00 C
+ATOM 32 SG CYS A 3 -0.540 9.516 -0.716 1.00 0.00 S
+ATOM 33 H CYS A 3 2.764 9.964 -1.780 1.00 0.00 H
+ATOM 34 HA CYS A 3 2.088 8.600 0.776 1.00 0.00 H
+ATOM 35 1HB CYS A 3 0.772 7.856 -1.820 1.00 0.00 H
+ATOM 36 2HB CYS A 3 0.360 7.384 -0.160 1.00 0.00 H
+ATOM 37 N GLN A 4 4.380 7.832 -0.980 1.00 0.00 N
+ATOM 38 CA GLN A 4 5.376 6.840 -1.396 1.00 0.00 C
+ATOM 39 C GLN A 4 5.576 5.760 -0.316 1.00 0.00 C
+ATOM 40 O GLN A 4 5.764 4.596 -0.664 1.00 0.00 O
+ATOM 41 CB GLN A 4 6.696 7.536 -1.748 1.00 0.00 C
+ATOM 42 CG GLN A 4 7.684 6.600 -2.460 1.00 0.00 C
+ATOM 43 CD GLN A 4 9.016 7.252 -2.856 1.00 0.00 C
+ATOM 44 OE1 GLN A 4 9.844 6.612 -3.492 1.00 0.00 O
+ATOM 45 NE2 GLN A 4 9.280 8.508 -2.508 1.00 0.00 N
+ATOM 46 H GLN A 4 4.668 8.804 -0.892 1.00 0.00 H
+ATOM 47 HA GLN A 4 5.000 6.352 -2.296 1.00 0.00 H
+ATOM 48 1HB GLN A 4 6.480 8.376 -2.412 1.00 0.00 H
+ATOM 49 2HB GLN A 4 7.152 7.908 -0.828 1.00 0.00 H
+ATOM 50 1HG GLN A 4 7.908 5.752 -1.816 1.00 0.00 H
+ATOM 51 2HG GLN A 4 7.212 6.220 -3.368 1.00 0.00 H
+ATOM 52 1HE2 GLN A 4 10.176 8.864 -2.796 1.00 0.00 H
+ATOM 53 2HE2 GLN A 4 8.648 9.088 -1.956 1.00 0.00 H
+ATOM 54 N LYS A 5 5.472 6.116 0.972 1.00 0.00 N
+ATOM 55 CA LYS A 5 5.468 5.148 2.068 1.00 0.00 C
+ATOM 56 C LYS A 5 4.340 4.148 1.888 1.00 0.00 C
+ATOM 57 O LYS A 5 4.592 2.952 1.932 1.00 0.00 O
+ATOM 58 CB LYS A 5 5.344 5.836 3.436 1.00 0.00 C
+ATOM 59 CG LYS A 5 6.712 6.016 4.116 1.00 0.00 C
+ATOM 60 CD LYS A 5 7.036 7.480 4.420 1.00 0.00 C
+ATOM 61 CE LYS A 5 6.264 8.016 5.628 1.00 0.00 C
+ATOM 62 NZ LYS A 5 5.060 8.772 5.236 1.00 0.00 N
+ATOM 63 H LYS A 5 5.300 7.088 1.184 1.00 0.00 H
+ATOM 64 HA LYS A 5 6.392 4.568 2.020 1.00 0.00 H
+ATOM 65 1HB LYS A 5 4.828 6.792 3.320 1.00 0.00 H
+ATOM 66 2HB LYS A 5 4.732 5.220 4.096 1.00 0.00 H
+ATOM 67 1HG LYS A 5 6.728 5.440 5.044 1.00 0.00 H
+ATOM 68 2HG LYS A 5 7.504 5.624 3.484 1.00 0.00 H
+ATOM 69 1HD LYS A 5 8.100 7.536 4.652 1.00 0.00 H
+ATOM 70 2HD LYS A 5 6.836 8.080 3.532 1.00 0.00 H
+ATOM 71 1HE LYS A 5 5.980 7.184 6.276 1.00 0.00 H
+ATOM 72 2HE LYS A 5 6.920 8.680 6.192 1.00 0.00 H
+ATOM 73 1HZ LYS A 5 5.328 9.560 4.668 1.00 0.00 H
+ATOM 74 2HZ LYS A 5 4.436 8.176 4.712 1.00 0.00 H
+ATOM 75 3HZ LYS A 5 4.584 9.104 6.060 1.00 0.00 H
+ATOM 76 N GLN A 6 3.112 4.620 1.676 1.00 0.00 N
+ATOM 77 CA GLN A 6 1.976 3.744 1.448 1.00 0.00 C
+ATOM 78 C GLN A 6 2.232 2.868 0.228 1.00 0.00 C
+ATOM 79 O GLN A 6 2.004 1.672 0.316 1.00 0.00 O
+ATOM 80 CB GLN A 6 0.648 4.496 1.272 1.00 0.00 C
+ATOM 81 CG GLN A 6 0.144 5.176 2.552 1.00 0.00 C
+ATOM 82 CD GLN A 6 0.724 6.564 2.820 1.00 0.00 C
+ATOM 83 OE1 GLN A 6 1.836 6.904 2.432 1.00 0.00 O
+ATOM 84 NE2 GLN A 6 -0.040 7.404 3.500 1.00 0.00 N
+ATOM 85 H GLN A 6 2.964 5.628 1.700 1.00 0.00 H
+ATOM 86 HA GLN A 6 1.880 3.080 2.308 1.00 0.00 H
+ATOM 87 1HB GLN A 6 0.712 5.208 0.452 1.00 0.00 H
+ATOM 88 2HB GLN A 6 -0.100 3.752 1.000 1.00 0.00 H
+ATOM 89 1HG GLN A 6 -0.936 5.280 2.440 1.00 0.00 H
+ATOM 90 2HG GLN A 6 0.328 4.532 3.412 1.00 0.00 H
+ATOM 91 1HE2 GLN A 6 0.276 8.356 3.596 1.00 0.00 H
+ATOM 92 2HE2 GLN A 6 -0.944 7.088 3.848 1.00 0.00 H
+ATOM 93 N ALA A 7 2.728 3.428 -0.880 1.00 0.00 N
+ATOM 94 CA ALA A 7 3.024 2.640 -2.080 1.00 0.00 C
+ATOM 95 C ALA A 7 4.036 1.528 -1.768 1.00 0.00 C
+ATOM 96 O ALA A 7 3.820 0.372 -2.136 1.00 0.00 O
+ATOM 97 CB ALA A 7 3.520 3.560 -3.200 1.00 0.00 C
+ATOM 98 H ALA A 7 2.908 4.432 -0.872 1.00 0.00 H
+ATOM 99 HA ALA A 7 2.100 2.168 -2.412 1.00 0.00 H
+ATOM 100 1HB ALA A 7 2.776 4.332 -3.400 1.00 0.00 H
+ATOM 101 2HB ALA A 7 4.464 4.028 -2.920 1.00 0.00 H
+ATOM 102 3HB ALA A 7 3.672 2.972 -4.108 1.00 0.00 H
+ATOM 103 N ALA A 8 5.116 1.868 -1.056 1.00 0.00 N
+ATOM 104 CA ALA A 8 6.124 0.916 -0.612 1.00 0.00 C
+ATOM 105 C ALA A 8 5.520 -0.128 0.328 1.00 0.00 C
+ATOM 106 O ALA A 8 5.764 -1.316 0.148 1.00 0.00 O
+ATOM 107 CB ALA A 8 7.288 1.656 0.052 1.00 0.00 C
+ATOM 108 H ALA A 8 5.236 2.848 -0.800 1.00 0.00 H
+ATOM 109 HA ALA A 8 6.508 0.396 -1.492 1.00 0.00 H
+ATOM 110 1HB ALA A 8 7.720 2.372 -0.648 1.00 0.00 H
+ATOM 111 2HB ALA A 8 6.944 2.188 0.940 1.00 0.00 H
+ATOM 112 3HB ALA A 8 8.056 0.940 0.344 1.00 0.00 H
+ATOM 113 N GLU A 9 4.720 0.280 1.316 1.00 0.00 N
+ATOM 114 CA GLU A 9 4.080 -0.620 2.264 1.00 0.00 C
+ATOM 115 C GLU A 9 3.008 -1.488 1.600 1.00 0.00 C
+ATOM 116 O GLU A 9 2.816 -2.620 2.020 1.00 0.00 O
+ATOM 117 CB GLU A 9 3.504 0.164 3.452 1.00 0.00 C
+ATOM 118 CG GLU A 9 4.616 0.676 4.376 1.00 0.00 C
+ATOM 119 CD GLU A 9 4.052 1.464 5.552 1.00 0.00 C
+ATOM 120 OE1 GLU A 9 4.304 2.688 5.600 1.00 0.00 O
+ATOM 121 OE2 GLU A 9 3.380 0.828 6.392 1.00 0.00 O
+ATOM 122 H GLU A 9 4.584 1.280 1.432 1.00 0.00 H
+ATOM 123 HA GLU A 9 4.836 -1.300 2.656 1.00 0.00 H
+ATOM 124 1HB GLU A 9 2.900 0.996 3.088 1.00 0.00 H
+ATOM 125 2HB GLU A 9 2.856 -0.500 4.028 1.00 0.00 H
+ATOM 126 1HG GLU A 9 5.184 -0.172 4.756 1.00 0.00 H
+ATOM 127 2HG GLU A 9 5.304 1.308 3.816 1.00 0.00 H
+ATOM 128 N ILE A 10 2.344 -1.000 0.544 1.00 0.00 N
+ATOM 129 CA ILE A 10 1.428 -1.776 -0.288 1.00 0.00 C
+ATOM 130 C ILE A 10 2.224 -2.868 -0.996 1.00 0.00 C
+ATOM 131 O ILE A 10 1.828 -4.032 -0.920 1.00 0.00 O
+ATOM 132 CB ILE A 10 0.636 -0.856 -1.240 1.00 0.00 C
+ATOM 133 CG1 ILE A 10 -0.444 -0.184 -0.376 1.00 0.00 C
+ATOM 134 CG2 ILE A 10 -0.036 -1.612 -2.400 1.00 0.00 C
+ATOM 135 CD1 ILE A 10 -0.980 1.100 -0.968 1.00 0.00 C
+ATOM 136 H ILE A 10 2.488 -0.024 0.300 1.00 0.00 H
+ATOM 137 HA ILE A 10 0.684 -2.232 0.368 1.00 0.00 H
+ATOM 138 HB ILE A 10 1.304 -0.100 -1.656 1.00 0.00 H
+ATOM 139 1HG1 ILE A 10 -1.268 -0.876 -0.216 1.00 0.00 H
+ATOM 140 2HG1 ILE A 10 -0.032 0.080 0.596 1.00 0.00 H
+ATOM 141 1HG2 ILE A 10 0.720 -2.056 -3.048 1.00 0.00 H
+ATOM 142 2HG2 ILE A 10 -0.688 -2.396 -2.016 1.00 0.00 H
+ATOM 143 3HG2 ILE A 10 -0.624 -0.924 -3.008 1.00 0.00 H
+ATOM 144 1HD1 ILE A 10 -0.184 1.836 -1.064 1.00 0.00 H
+ATOM 145 2HD1 ILE A 10 -1.440 0.896 -1.928 1.00 0.00 H
+ATOM 146 3HD1 ILE A 10 -1.724 1.484 -0.276 1.00 0.00 H
+ATOM 147 N GLN A 11 3.356 -2.520 -1.628 1.00 0.00 N
+ATOM 148 CA GLN A 11 4.272 -3.504 -2.212 1.00 0.00 C
+ATOM 149 C GLN A 11 4.692 -4.524 -1.152 1.00 0.00 C
+ATOM 150 O GLN A 11 4.560 -5.720 -1.376 1.00 0.00 O
+ATOM 151 CB GLN A 11 5.528 -2.844 -2.820 1.00 0.00 C
+ATOM 152 CG GLN A 11 5.340 -2.256 -4.228 1.00 0.00 C
+ATOM 153 CD GLN A 11 5.100 -3.304 -5.316 1.00 0.00 C
+ATOM 154 OE1 GLN A 11 5.012 -4.504 -5.072 1.00 0.00 O
+ATOM 155 NE2 GLN A 11 4.996 -2.872 -6.564 1.00 0.00 N
+ATOM 156 H GLN A 11 3.616 -1.536 -1.644 1.00 0.00 H
+ATOM 157 HA GLN A 11 3.740 -4.048 -2.988 1.00 0.00 H
+ATOM 158 1HB GLN A 11 5.876 -2.044 -2.172 1.00 0.00 H
+ATOM 159 2HB GLN A 11 6.328 -3.584 -2.872 1.00 0.00 H
+ATOM 160 1HG GLN A 11 4.516 -1.544 -4.212 1.00 0.00 H
+ATOM 161 2HG GLN A 11 6.252 -1.716 -4.480 1.00 0.00 H
+ATOM 162 1HE2 GLN A 11 4.848 -3.568 -7.276 1.00 0.00 H
+ATOM 163 2HE2 GLN A 11 5.072 -1.892 -6.788 1.00 0.00 H
+ATOM 164 N LYS A 12 5.172 -4.052 0.008 1.00 0.00 N
+ATOM 165 CA LYS A 12 5.644 -4.872 1.120 1.00 0.00 C
+ATOM 166 C LYS A 12 4.552 -5.840 1.572 1.00 0.00 C
+ATOM 167 O LYS A 12 4.792 -7.040 1.700 1.00 0.00 O
+ATOM 168 CB LYS A 12 6.084 -3.948 2.272 1.00 0.00 C
+ATOM 169 CG LYS A 12 7.404 -4.352 2.924 1.00 0.00 C
+ATOM 170 CD LYS A 12 7.824 -3.244 3.908 1.00 0.00 C
+ATOM 171 CE LYS A 12 9.056 -3.612 4.736 1.00 0.00 C
+ATOM 172 NZ LYS A 12 10.248 -3.828 3.896 1.00 0.00 N
+ATOM 173 H LYS A 12 5.240 -3.040 0.100 1.00 0.00 H
+ATOM 174 HA LYS A 12 6.496 -5.456 0.772 1.00 0.00 H
+ATOM 175 1HB LYS A 12 6.216 -2.940 1.896 1.00 0.00 H
+ATOM 176 2HB LYS A 12 5.304 -3.904 3.036 1.00 0.00 H
+ATOM 177 1HG LYS A 12 7.284 -5.300 3.452 1.00 0.00 H
+ATOM 178 2HG LYS A 12 8.168 -4.460 2.152 1.00 0.00 H
+ATOM 179 1HD LYS A 12 8.028 -2.324 3.352 1.00 0.00 H
+ATOM 180 2HD LYS A 12 7.000 -3.048 4.596 1.00 0.00 H
+ATOM 181 1HE LYS A 12 9.260 -2.800 5.432 1.00 0.00 H
+ATOM 182 2HE LYS A 12 8.844 -4.516 5.300 1.00 0.00 H
+ATOM 183 1HZ LYS A 12 10.084 -4.600 3.264 1.00 0.00 H
+ATOM 184 2HZ LYS A 12 10.444 -2.996 3.360 1.00 0.00 H
+ATOM 185 3HZ LYS A 12 11.044 -4.040 4.484 1.00 0.00 H
+ATOM 186 N CYS A 13 3.348 -5.304 1.784 1.00 0.00 N
+ATOM 187 CA CYS A 13 2.176 -6.060 2.172 1.00 0.00 C
+ATOM 188 C CYS A 13 1.888 -7.116 1.116 1.00 0.00 C
+ATOM 189 O CYS A 13 1.744 -8.284 1.468 1.00 0.00 O
+ATOM 190 CB CYS A 13 0.988 -5.120 2.408 1.00 0.00 C
+ATOM 191 SG CYS A 13 -0.512 -5.964 2.968 1.00 0.00 S
+ATOM 192 H CYS A 13 3.240 -4.300 1.652 1.00 0.00 H
+ATOM 193 HA CYS A 13 2.392 -6.564 3.112 1.00 0.00 H
+ATOM 194 1HB CYS A 13 1.272 -4.400 3.180 1.00 0.00 H
+ATOM 195 2HB CYS A 13 0.764 -4.568 1.496 1.00 0.00 H
+ATOM 196 N LEU A 14 1.804 -6.736 -0.164 1.00 0.00 N
+ATOM 197 CA LEU A 14 1.508 -7.684 -1.228 1.00 0.00 C
+ATOM 198 C LEU A 14 2.568 -8.768 -1.280 1.00 0.00 C
+ATOM 199 O LEU A 14 2.216 -9.940 -1.320 1.00 0.00 O
+ATOM 200 CB LEU A 14 1.356 -7.016 -2.608 1.00 0.00 C
+ATOM 201 CG LEU A 14 -0.132 -6.892 -2.988 1.00 0.00 C
+ATOM 202 CD1 LEU A 14 -0.720 -5.640 -2.328 1.00 0.00 C
+ATOM 203 CD2 LEU A 14 -0.348 -6.736 -4.500 1.00 0.00 C
+ATOM 204 H LEU A 14 1.940 -5.748 -0.392 1.00 0.00 H
+ATOM 205 HA LEU A 14 0.572 -8.184 -0.960 1.00 0.00 H
+ATOM 206 1HB LEU A 14 1.852 -6.044 -2.636 1.00 0.00 H
+ATOM 207 2HB LEU A 14 1.840 -7.648 -3.344 1.00 0.00 H
+ATOM 208 HG LEU A 14 -0.636 -7.808 -2.644 1.00 0.00 H
+ATOM 209 1HD1 LEU A 14 -0.504 -5.652 -1.264 1.00 0.00 H
+ATOM 210 2HD1 LEU A 14 -0.252 -4.748 -2.748 1.00 0.00 H
+ATOM 211 3HD1 LEU A 14 -1.788 -5.584 -2.496 1.00 0.00 H
+ATOM 212 1HD2 LEU A 14 0.236 -5.896 -4.880 1.00 0.00 H
+ATOM 213 2HD2 LEU A 14 -0.064 -7.636 -5.028 1.00 0.00 H
+ATOM 214 3HD2 LEU A 14 -1.400 -6.560 -4.708 1.00 0.00 H
+ATOM 215 N GLN A 15 3.844 -8.396 -1.236 1.00 0.00 N
+ATOM 216 CA GLN A 15 4.976 -9.316 -1.200 1.00 0.00 C
+ATOM 217 C GLN A 15 4.804 -10.344 -0.080 1.00 0.00 C
+ATOM 218 O GLN A 15 4.968 -11.536 -0.328 1.00 0.00 O
+ATOM 219 CB GLN A 15 6.284 -8.524 -1.020 1.00 0.00 C
+ATOM 220 CG GLN A 15 7.000 -8.232 -2.348 1.00 0.00 C
+ATOM 221 CD GLN A 15 8.108 -9.240 -2.676 1.00 0.00 C
+ATOM 222 OE1 GLN A 15 9.164 -8.868 -3.172 1.00 0.00 O
+ATOM 223 NE2 GLN A 15 7.924 -10.528 -2.396 1.00 0.00 N
+ATOM 224 H GLN A 15 4.016 -7.396 -1.188 1.00 0.00 H
+ATOM 225 HA GLN A 15 4.984 -9.864 -2.148 1.00 0.00 H
+ATOM 226 1HB GLN A 15 6.076 -7.584 -0.520 1.00 0.00 H
+ATOM 227 2HB GLN A 15 6.964 -9.068 -0.364 1.00 0.00 H
+ATOM 228 1HG GLN A 15 6.284 -8.192 -3.168 1.00 0.00 H
+ATOM 229 2HG GLN A 15 7.460 -7.244 -2.272 1.00 0.00 H
+ATOM 230 1HE2 GLN A 15 8.704 -11.136 -2.588 1.00 0.00 H
+ATOM 231 2HE2 GLN A 15 7.084 -10.872 -1.956 1.00 0.00 H
+ATOM 232 N ALA A 16 4.452 -9.880 1.124 1.00 0.00 N
+ATOM 233 CA ALA A 16 4.224 -10.736 2.288 1.00 0.00 C
+ATOM 234 C ALA A 16 2.944 -11.588 2.184 1.00 0.00 C
+ATOM 235 O ALA A 16 2.772 -12.512 2.972 1.00 0.00 O
+ATOM 236 CB ALA A 16 4.192 -9.864 3.544 1.00 0.00 C
+ATOM 237 H ALA A 16 4.356 -8.868 1.232 1.00 0.00 H
+ATOM 238 HA ALA A 16 5.068 -11.424 2.372 1.00 0.00 H
+ATOM 239 1HB ALA A 16 5.116 -9.292 3.624 1.00 0.00 H
+ATOM 240 2HB ALA A 16 3.348 -9.176 3.500 1.00 0.00 H
+ATOM 241 3HB ALA A 16 4.088 -10.496 4.424 1.00 0.00 H
+ATOM 242 N ASN A 17 2.056 -11.292 1.232 1.00 0.00 N
+ATOM 243 CA ASN A 17 0.748 -11.912 1.028 1.00 0.00 C
+ATOM 244 C ASN A 17 0.640 -12.476 -0.400 1.00 0.00 C
+ATOM 245 O ASN A 17 -0.464 -12.644 -0.916 1.00 0.00 O
+ATOM 246 CB ASN A 17 -0.344 -10.896 1.376 1.00 0.00 C
+ATOM 247 CG ASN A 17 -0.380 -10.620 2.880 1.00 0.00 C
+ATOM 248 OD1 ASN A 17 -0.896 -11.408 3.660 1.00 0.00 O
+ATOM 249 ND2 ASN A 17 0.172 -9.508 3.328 1.00 0.00 N
+ATOM 250 H ASN A 17 2.236 -10.504 0.620 1.00 0.00 H
+ATOM 251 HA ASN A 17 0.604 -12.752 1.712 1.00 0.00 H
+ATOM 252 1HB ASN A 17 -0.200 -9.972 0.812 1.00 0.00 H
+ATOM 253 2HB ASN A 17 -1.300 -11.308 1.088 1.00 0.00 H
+ATOM 254 1HD2 ASN A 17 0.144 -9.320 4.316 1.00 0.00 H
+ATOM 255 2HD2 ASN A 17 0.688 -8.916 2.672 1.00 0.00 H
+ATOM 256 N SER A 18 1.772 -12.768 -1.056 1.00 0.00 N
+ATOM 257 CA SER A 18 1.852 -13.408 -2.372 1.00 0.00 C
+ATOM 258 C SER A 18 1.068 -12.652 -3.460 1.00 0.00 C
+ATOM 259 O SER A 18 0.488 -13.272 -4.348 1.00 0.00 O
+ATOM 260 CB SER A 18 1.436 -14.880 -2.252 1.00 0.00 C
+ATOM 261 OG SER A 18 2.204 -15.536 -1.264 1.00 0.00 O
+ATOM 262 H SER A 18 2.648 -12.536 -0.612 1.00 0.00 H
+ATOM 263 HA SER A 18 2.896 -13.392 -2.672 1.00 0.00 H
+ATOM 264 1HB SER A 18 0.376 -14.944 -1.992 1.00 0.00 H
+ATOM 265 2HB SER A 18 1.588 -15.380 -3.212 1.00 0.00 H
+ATOM 266 HG SER A 18 1.868 -16.428 -1.152 1.00 0.00 H
+ATOM 267 N TYR A 19 1.052 -11.316 -3.392 1.00 0.00 N
+ATOM 268 CA TYR A 19 0.328 -10.408 -4.276 1.00 0.00 C
+ATOM 269 C TYR A 19 -1.200 -10.536 -4.152 1.00 0.00 C
+ATOM 270 O TYR A 19 -1.928 -10.016 -5.000 1.00 0.00 O
+ATOM 271 CB TYR A 19 0.872 -10.452 -5.720 1.00 0.00 C
+ATOM 272 CG TYR A 19 2.356 -10.128 -5.836 1.00 0.00 C
+ATOM 273 CD1 TYR A 19 2.804 -8.804 -5.648 1.00 0.00 C
+ATOM 274 CD2 TYR A 19 3.292 -11.140 -6.116 1.00 0.00 C
+ATOM 275 CE1 TYR A 19 4.172 -8.500 -5.680 1.00 0.00 C
+ATOM 276 CE2 TYR A 19 4.668 -10.840 -6.184 1.00 0.00 C
+ATOM 277 CZ TYR A 19 5.116 -9.516 -5.944 1.00 0.00 C
+ATOM 278 OH TYR A 19 6.440 -9.208 -5.976 1.00 0.00 O
+ATOM 279 H TYR A 19 1.516 -10.860 -2.604 1.00 0.00 H
+ATOM 280 HA TYR A 19 0.560 -9.416 -3.904 1.00 0.00 H
+ATOM 281 1HB TYR A 19 0.676 -11.436 -6.156 1.00 0.00 H
+ATOM 282 2HB TYR A 19 0.324 -9.728 -6.324 1.00 0.00 H
+ATOM 283 HD1 TYR A 19 2.100 -8.008 -5.484 1.00 0.00 H
+ATOM 284 HD2 TYR A 19 2.956 -12.156 -6.284 1.00 0.00 H
+ATOM 285 HE1 TYR A 19 4.508 -7.484 -5.508 1.00 0.00 H
+ATOM 286 HE2 TYR A 19 5.368 -11.628 -6.412 1.00 0.00 H
+ATOM 287 HH TYR A 19 7.012 -9.944 -6.204 1.00 0.00 H
+ATOM 288 N LEU A 20 -1.704 -11.152 -3.072 1.00 0.00 N
+ATOM 289 CA LEU A 20 -3.132 -11.176 -2.772 1.00 0.00 C
+ATOM 290 C LEU A 20 -3.532 -9.820 -2.220 1.00 0.00 C
+ATOM 291 O LEU A 20 -3.556 -9.568 -1.016 1.00 0.00 O
+ATOM 292 CB LEU A 20 -3.544 -12.272 -1.792 1.00 0.00 C
+ATOM 293 CG LEU A 20 -3.484 -13.692 -2.380 1.00 0.00 C
+ATOM 294 CD1 LEU A 20 -3.624 -14.716 -1.244 1.00 0.00 C
+ATOM 295 CD2 LEU A 20 -4.600 -13.932 -3.408 1.00 0.00 C
+ATOM 296 H LEU A 20 -1.064 -11.472 -2.356 1.00 0.00 H
+ATOM 297 HA LEU A 20 -3.676 -11.340 -3.700 1.00 0.00 H
+ATOM 298 1HB LEU A 20 -2.920 -12.196 -0.904 1.00 0.00 H
+ATOM 299 2HB LEU A 20 -4.572 -12.056 -1.500 1.00 0.00 H
+ATOM 300 HG LEU A 20 -2.520 -13.832 -2.868 1.00 0.00 H
+ATOM 301 1HD1 LEU A 20 -2.800 -14.600 -0.540 1.00 0.00 H
+ATOM 302 2HD1 LEU A 20 -4.568 -14.568 -0.720 1.00 0.00 H
+ATOM 303 3HD1 LEU A 20 -3.592 -15.728 -1.652 1.00 0.00 H
+ATOM 304 1HD2 LEU A 20 -5.576 -13.728 -2.964 1.00 0.00 H
+ATOM 305 2HD2 LEU A 20 -4.460 -13.292 -4.276 1.00 0.00 H
+ATOM 306 3HD2 LEU A 20 -4.572 -14.968 -3.748 1.00 0.00 H
+ATOM 307 N GLU A 21 -3.876 -8.964 -3.168 1.00 0.00 N
+ATOM 308 CA GLU A 21 -4.308 -7.596 -2.984 1.00 0.00 C
+ATOM 309 C GLU A 21 -5.356 -7.468 -1.876 1.00 0.00 C
+ATOM 310 O GLU A 21 -5.304 -6.524 -1.092 1.00 0.00 O
+ATOM 311 CB GLU A 21 -4.844 -7.076 -4.324 1.00 0.00 C
+ATOM 312 CG GLU A 21 -4.616 -5.576 -4.408 1.00 0.00 C
+ATOM 313 CD GLU A 21 -5.504 -4.924 -5.460 1.00 0.00 C
+ATOM 314 OE1 GLU A 21 -6.536 -4.348 -5.040 1.00 0.00 O
+ATOM 315 OE2 GLU A 21 -5.152 -5.012 -6.656 1.00 0.00 O
+ATOM 316 H GLU A 21 -3.620 -9.276 -4.096 1.00 0.00 H
+ATOM 317 HA GLU A 21 -3.432 -7.020 -2.692 1.00 0.00 H
+ATOM 318 1HB GLU A 21 -4.320 -7.548 -5.156 1.00 0.00 H
+ATOM 319 2HB GLU A 21 -5.908 -7.304 -4.408 1.00 0.00 H
+ATOM 320 1HG GLU A 21 -4.828 -5.132 -3.436 1.00 0.00 H
+ATOM 321 2HG GLU A 21 -3.564 -5.416 -4.640 1.00 0.00 H
+ATOM 322 N SER A 22 -6.268 -8.440 -1.764 1.00 0.00 N
+ATOM 323 CA SER A 22 -7.320 -8.504 -0.760 1.00 0.00 C
+ATOM 324 C SER A 22 -6.796 -8.404 0.676 1.00 0.00 C
+ATOM 325 O SER A 22 -7.504 -7.872 1.532 1.00 0.00 O
+ATOM 326 CB SER A 22 -8.092 -9.820 -0.948 1.00 0.00 C
+ATOM 327 OG SER A 22 -8.300 -10.088 -2.324 1.00 0.00 O
+ATOM 328 H SER A 22 -6.304 -9.180 -2.456 1.00 0.00 H
+ATOM 329 HA SER A 22 -8.004 -7.676 -0.940 1.00 0.00 H
+ATOM 330 1HB SER A 22 -7.520 -10.640 -0.512 1.00 0.00 H
+ATOM 331 2HB SER A 22 -9.056 -9.748 -0.440 1.00 0.00 H
+ATOM 332 HG SER A 22 -8.876 -10.856 -2.408 1.00 0.00 H
+ATOM 333 N LYS A 23 -5.560 -8.844 0.952 1.00 0.00 N
+ATOM 334 CA LYS A 23 -4.976 -8.772 2.300 1.00 0.00 C
+ATOM 335 C LYS A 23 -4.380 -7.388 2.584 1.00 0.00 C
+ATOM 336 O LYS A 23 -4.052 -7.072 3.724 1.00 0.00 O
+ATOM 337 CB LYS A 23 -3.888 -9.848 2.468 1.00 0.00 C
+ATOM 338 CG LYS A 23 -4.404 -11.272 2.176 1.00 0.00 C
+ATOM 339 CD LYS A 23 -3.812 -12.344 3.096 1.00 0.00 C
+ATOM 340 CE LYS A 23 -4.688 -13.596 3.092 1.00 0.00 C
+ATOM 341 NZ LYS A 23 -4.052 -14.688 3.844 1.00 0.00 N
+ATOM 342 H LYS A 23 -4.972 -9.216 0.204 1.00 0.00 H
+ATOM 343 HA LYS A 23 -5.760 -8.952 3.036 1.00 0.00 H
+ATOM 344 1HB LYS A 23 -3.052 -9.628 1.804 1.00 0.00 H
+ATOM 345 2HB LYS A 23 -3.524 -9.792 3.496 1.00 0.00 H
+ATOM 346 1HG LYS A 23 -5.488 -11.288 2.288 1.00 0.00 H
+ATOM 347 2HG LYS A 23 -4.140 -11.536 1.148 1.00 0.00 H
+ATOM 348 1HD LYS A 23 -2.824 -12.608 2.732 1.00 0.00 H
+ATOM 349 2HD LYS A 23 -3.740 -11.968 4.116 1.00 0.00 H
+ATOM 350 1HE LYS A 23 -5.652 -13.352 3.548 1.00 0.00 H
+ATOM 351 2HE LYS A 23 -4.856 -13.912 2.060 1.00 0.00 H
+ATOM 352 1HZ LYS A 23 -3.180 -14.940 3.400 1.00 0.00 H
+ATOM 353 2HZ LYS A 23 -3.864 -14.384 4.788 1.00 0.00 H
+ATOM 354 3HZ LYS A 23 -4.664 -15.492 3.864 1.00 0.00 H
+ATOM 355 N CYS A 24 -4.264 -6.556 1.548 1.00 0.00 N
+ATOM 356 CA CYS A 24 -3.564 -5.276 1.528 1.00 0.00 C
+ATOM 357 C CYS A 24 -4.492 -4.148 1.072 1.00 0.00 C
+ATOM 358 O CYS A 24 -4.092 -2.988 1.044 1.00 0.00 O
+ATOM 359 CB CYS A 24 -2.344 -5.456 0.632 1.00 0.00 C
+ATOM 360 SG CYS A 24 -1.260 -6.764 1.256 1.00 0.00 S
+ATOM 361 H CYS A 24 -4.576 -6.888 0.640 1.00 0.00 H
+ATOM 362 HA CYS A 24 -3.204 -5.016 2.528 1.00 0.00 H
+ATOM 363 1HB CYS A 24 -2.664 -5.740 -0.376 1.00 0.00 H
+ATOM 364 2HB CYS A 24 -1.792 -4.520 0.580 1.00 0.00 H
+ATOM 365 N GLN A 25 -5.760 -4.464 0.788 1.00 0.00 N
+ATOM 366 CA GLN A 25 -6.788 -3.504 0.456 1.00 0.00 C
+ATOM 367 C GLN A 25 -6.972 -2.468 1.556 1.00 0.00 C
+ATOM 368 O GLN A 25 -7.136 -1.300 1.228 1.00 0.00 O
+ATOM 369 CB GLN A 25 -8.088 -4.240 0.084 1.00 0.00 C
+ATOM 370 CG GLN A 25 -8.228 -4.312 -1.448 1.00 0.00 C
+ATOM 371 CD GLN A 25 -8.488 -2.936 -2.076 1.00 0.00 C
+ATOM 372 OE1 GLN A 25 -9.036 -2.040 -1.444 1.00 0.00 O
+ATOM 373 NE2 GLN A 25 -8.076 -2.728 -3.320 1.00 0.00 N
+ATOM 374 H GLN A 25 -5.996 -5.448 0.720 1.00 0.00 H
+ATOM 375 HA GLN A 25 -6.444 -2.952 -0.412 1.00 0.00 H
+ATOM 376 1HB GLN A 25 -8.084 -5.248 0.496 1.00 0.00 H
+ATOM 377 2HB GLN A 25 -8.952 -3.716 0.500 1.00 0.00 H
+ATOM 378 1HG GLN A 25 -7.312 -4.736 -1.868 1.00 0.00 H
+ATOM 379 2HG GLN A 25 -9.064 -4.972 -1.696 1.00 0.00 H
+ATOM 380 1HE2 GLN A 25 -8.264 -1.824 -3.720 1.00 0.00 H
+ATOM 381 2HE2 GLN A 25 -7.592 -3.440 -3.872 1.00 0.00 H
+ATOM 382 N ALA A 26 -6.828 -2.832 2.836 1.00 0.00 N
+ATOM 383 CA ALA A 26 -6.820 -1.872 3.944 1.00 0.00 C
+ATOM 384 C ALA A 26 -5.688 -0.840 3.820 1.00 0.00 C
+ATOM 385 O ALA A 26 -5.844 0.304 4.248 1.00 0.00 O
+ATOM 386 CB ALA A 26 -6.700 -2.636 5.264 1.00 0.00 C
+ATOM 387 H ALA A 26 -6.680 -3.812 3.044 1.00 0.00 H
+ATOM 388 HA ALA A 26 -7.768 -1.336 3.940 1.00 0.00 H
+ATOM 389 1HB ALA A 26 -7.532 -3.332 5.368 1.00 0.00 H
+ATOM 390 2HB ALA A 26 -5.760 -3.184 5.300 1.00 0.00 H
+ATOM 391 3HB ALA A 26 -6.728 -1.928 6.092 1.00 0.00 H
+ATOM 392 N VAL A 27 -4.564 -1.208 3.196 1.00 0.00 N
+ATOM 393 CA VAL A 27 -3.412 -0.336 2.996 1.00 0.00 C
+ATOM 394 C VAL A 27 -3.676 0.532 1.756 1.00 0.00 C
+ATOM 395 O VAL A 27 -3.348 1.720 1.756 1.00 0.00 O
+ATOM 396 CB VAL A 27 -2.120 -1.184 2.840 1.00 0.00 C
+ATOM 397 CG1 VAL A 27 -0.884 -0.344 3.172 1.00 0.00 C
+ATOM 398 CG2 VAL A 27 -2.032 -2.432 3.736 1.00 0.00 C
+ATOM 399 H VAL A 27 -4.512 -2.128 2.768 1.00 0.00 H
+ATOM 400 HA VAL A 27 -3.312 0.308 3.872 1.00 0.00 H
+ATOM 401 HB VAL A 27 -2.044 -1.520 1.808 1.00 0.00 H
+ATOM 402 1HG1 VAL A 27 -0.892 0.580 2.604 1.00 0.00 H
+ATOM 403 2HG1 VAL A 27 -0.872 -0.112 4.236 1.00 0.00 H
+ATOM 404 3HG1 VAL A 27 0.004 -0.924 2.920 1.00 0.00 H
+ATOM 405 1HG2 VAL A 27 -2.068 -2.148 4.788 1.00 0.00 H
+ATOM 406 2HG2 VAL A 27 -2.848 -3.116 3.528 1.00 0.00 H
+ATOM 407 3HG2 VAL A 27 -1.092 -2.948 3.524 1.00 0.00 H
+ATOM 408 N ILE A 28 -4.336 -0.016 0.732 1.00 0.00 N
+ATOM 409 CA ILE A 28 -4.800 0.704 -0.456 1.00 0.00 C
+ATOM 410 C ILE A 28 -5.888 1.716 -0.080 1.00 0.00 C
+ATOM 411 O ILE A 28 -5.880 2.812 -0.636 1.00 0.00 O
+ATOM 412 CB ILE A 28 -5.248 -0.300 -1.544 1.00 0.00 C
+ATOM 413 CG1 ILE A 28 -4.056 -1.180 -1.984 1.00 0.00 C
+ATOM 414 CG2 ILE A 28 -5.848 0.416 -2.768 1.00 0.00 C
+ATOM 415 CD1 ILE A 28 -4.480 -2.460 -2.700 1.00 0.00 C
+ATOM 416 H ILE A 28 -4.544 -1.008 0.796 1.00 0.00 H
+ATOM 417 HA ILE A 28 -3.980 1.300 -0.848 1.00 0.00 H
+ATOM 418 HB ILE A 28 -6.024 -0.936 -1.120 1.00 0.00 H
+ATOM 419 1HG1 ILE A 28 -3.392 -0.608 -2.636 1.00 0.00 H
+ATOM 420 2HG1 ILE A 28 -3.480 -1.504 -1.120 1.00 0.00 H
+ATOM 421 1HG2 ILE A 28 -6.752 0.948 -2.476 1.00 0.00 H
+ATOM 422 2HG2 ILE A 28 -5.132 1.124 -3.180 1.00 0.00 H
+ATOM 423 3HG2 ILE A 28 -6.128 -0.304 -3.536 1.00 0.00 H
+ATOM 424 1HD1 ILE A 28 -5.120 -3.044 -2.044 1.00 0.00 H
+ATOM 425 2HD1 ILE A 28 -5.016 -2.232 -3.620 1.00 0.00 H
+ATOM 426 3HD1 ILE A 28 -3.592 -3.044 -2.944 1.00 0.00 H
+ATOM 427 N GLN A 29 -6.776 1.412 0.872 1.00 0.00 N
+ATOM 428 CA GLN A 29 -7.688 2.408 1.432 1.00 0.00 C
+ATOM 429 C GLN A 29 -6.884 3.576 2.008 1.00 0.00 C
+ATOM 430 O GLN A 29 -7.212 4.736 1.752 1.00 0.00 O
+ATOM 431 CB GLN A 29 -8.596 1.816 2.528 1.00 0.00 C
+ATOM 432 CG GLN A 29 -9.584 0.708 2.124 1.00 0.00 C
+ATOM 433 CD GLN A 29 -10.328 0.996 0.824 1.00 0.00 C
+ATOM 434 OE1 GLN A 29 -11.044 1.984 0.720 1.00 0.00 O
+ATOM 435 NE2 GLN A 29 -10.200 0.156 -0.196 1.00 0.00 N
+ATOM 436 H GLN A 29 -6.820 0.448 1.196 1.00 0.00 H
+ATOM 437 HA GLN A 29 -8.316 2.796 0.624 1.00 0.00 H
+ATOM 438 1HB GLN A 29 -7.984 1.452 3.352 1.00 0.00 H
+ATOM 439 2HB GLN A 29 -9.184 2.644 2.916 1.00 0.00 H
+ATOM 440 1HG GLN A 29 -9.072 -0.240 2.064 1.00 0.00 H
+ATOM 441 2HG GLN A 29 -10.320 0.612 2.924 1.00 0.00 H
+ATOM 442 1HE2 GLN A 29 -10.756 0.360 -1.008 1.00 0.00 H
+ATOM 443 2HE2 GLN A 29 -9.604 -0.672 -0.224 1.00 0.00 H
+ATOM 444 N GLU A 30 -5.812 3.280 2.756 1.00 0.00 N
+ATOM 445 CA GLU A 30 -4.920 4.288 3.324 1.00 0.00 C
+ATOM 446 C GLU A 30 -4.296 5.132 2.208 1.00 0.00 C
+ATOM 447 O GLU A 30 -4.360 6.356 2.272 1.00 0.00 O
+ATOM 448 CB GLU A 30 -3.864 3.616 4.232 1.00 0.00 C
+ATOM 449 CG GLU A 30 -3.656 4.324 5.580 1.00 0.00 C
+ATOM 450 CD GLU A 30 -2.808 5.604 5.560 1.00 0.00 C
+ATOM 451 OE1 GLU A 30 -2.648 6.180 6.660 1.00 0.00 O
+ATOM 452 OE2 GLU A 30 -2.308 5.996 4.484 1.00 0.00 O
+ATOM 453 H GLU A 30 -5.596 2.304 2.920 1.00 0.00 H
+ATOM 454 HA GLU A 30 -5.536 4.948 3.932 1.00 0.00 H
+ATOM 455 1HB GLU A 30 -4.204 2.604 4.468 1.00 0.00 H
+ATOM 456 2HB GLU A 30 -2.912 3.520 3.712 1.00 0.00 H
+ATOM 457 1HG GLU A 30 -4.628 4.548 6.016 1.00 0.00 H
+ATOM 458 2HG GLU A 30 -3.160 3.616 6.248 1.00 0.00 H
+ATOM 459 N LEU A 31 -3.756 4.500 1.156 1.00 0.00 N
+ATOM 460 CA LEU A 31 -3.228 5.192 -0.024 1.00 0.00 C
+ATOM 461 C LEU A 31 -4.296 6.052 -0.700 1.00 0.00 C
+ATOM 462 O LEU A 31 -4.008 7.192 -1.056 1.00 0.00 O
+ATOM 463 CB LEU A 31 -2.660 4.168 -1.020 1.00 0.00 C
+ATOM 464 CG LEU A 31 -2.172 4.736 -2.376 1.00 0.00 C
+ATOM 465 CD1 LEU A 31 -0.820 5.424 -2.216 1.00 0.00 C
+ATOM 466 CD2 LEU A 31 -2.056 3.632 -3.432 1.00 0.00 C
+ATOM 467 H LEU A 31 -3.720 3.480 1.192 1.00 0.00 H
+ATOM 468 HA LEU A 31 -2.436 5.868 0.324 1.00 0.00 H
+ATOM 469 1HB LEU A 31 -1.828 3.656 -0.540 1.00 0.00 H
+ATOM 470 2HB LEU A 31 -3.436 3.436 -1.228 1.00 0.00 H
+ATOM 471 HG LEU A 31 -2.888 5.460 -2.756 1.00 0.00 H
+ATOM 472 1HD1 LEU A 31 -0.920 6.212 -1.476 1.00 0.00 H
+ATOM 473 2HD1 LEU A 31 -0.060 4.712 -1.896 1.00 0.00 H
+ATOM 474 3HD1 LEU A 31 -0.516 5.872 -3.164 1.00 0.00 H
+ATOM 475 1HD2 LEU A 31 -1.300 2.904 -3.148 1.00 0.00 H
+ATOM 476 2HD2 LEU A 31 -3.016 3.132 -3.556 1.00 0.00 H
+ATOM 477 3HD2 LEU A 31 -1.776 4.076 -4.392 1.00 0.00 H
+ATOM 478 N LYS A 32 -5.520 5.544 -0.896 1.00 0.00 N
+ATOM 479 CA LYS A 32 -6.600 6.356 -1.468 1.00 0.00 C
+ATOM 480 C LYS A 32 -6.880 7.576 -0.596 1.00 0.00 C
+ATOM 481 O LYS A 32 -6.972 8.688 -1.116 1.00 0.00 O
+ATOM 482 CB LYS A 32 -7.876 5.528 -1.668 1.00 0.00 C
+ATOM 483 CG LYS A 32 -7.832 4.752 -2.988 1.00 0.00 C
+ATOM 484 CD LYS A 32 -9.172 4.056 -3.276 1.00 0.00 C
+ATOM 485 CE LYS A 32 -8.936 2.620 -3.744 1.00 0.00 C
+ATOM 486 NZ LYS A 32 -10.164 2.020 -4.288 1.00 0.00 N
+ATOM 487 H LYS A 32 -5.684 4.568 -0.648 1.00 0.00 H
+ATOM 488 HA LYS A 32 -6.268 6.736 -2.436 1.00 0.00 H
+ATOM 489 1HB LYS A 32 -8.016 4.840 -0.836 1.00 0.00 H
+ATOM 490 2HB LYS A 32 -8.732 6.208 -1.700 1.00 0.00 H
+ATOM 491 1HG LYS A 32 -7.624 5.444 -3.808 1.00 0.00 H
+ATOM 492 2HG LYS A 32 -7.020 4.020 -2.944 1.00 0.00 H
+ATOM 493 1HD LYS A 32 -9.792 4.032 -2.380 1.00 0.00 H
+ATOM 494 2HD LYS A 32 -9.700 4.616 -4.052 1.00 0.00 H
+ATOM 495 1HE LYS A 32 -8.164 2.616 -4.516 1.00 0.00 H
+ATOM 496 2HE LYS A 32 -8.588 2.032 -2.896 1.00 0.00 H
+ATOM 497 1HZ LYS A 32 -10.900 2.056 -3.592 1.00 0.00 H
+ATOM 498 2HZ LYS A 32 -10.460 2.532 -5.108 1.00 0.00 H
+ATOM 499 3HZ LYS A 32 -9.988 1.056 -4.544 1.00 0.00 H
+ATOM 500 N LYS A 33 -7.000 7.388 0.720 1.00 0.00 N
+ATOM 501 CA LYS A 33 -7.268 8.492 1.636 1.00 0.00 C
+ATOM 502 C LYS A 33 -6.104 9.488 1.628 1.00 0.00 C
+ATOM 503 O LYS A 33 -6.312 10.696 1.580 1.00 0.00 O
+ATOM 504 CB LYS A 33 -7.568 7.936 3.036 1.00 0.00 C
+ATOM 505 CG LYS A 33 -8.536 8.860 3.792 1.00 0.00 C
+ATOM 506 CD LYS A 33 -9.024 8.244 5.108 1.00 0.00 C
+ATOM 507 CE LYS A 33 -7.916 8.044 6.152 1.00 0.00 C
+ATOM 508 NZ LYS A 33 -7.272 9.312 6.528 1.00 0.00 N
+ATOM 509 H LYS A 33 -6.896 6.440 1.088 1.00 0.00 H
+ATOM 510 HA LYS A 33 -8.152 9.012 1.264 1.00 0.00 H
+ATOM 511 1HB LYS A 33 -8.048 6.960 2.944 1.00 0.00 H
+ATOM 512 2HB LYS A 33 -6.644 7.808 3.600 1.00 0.00 H
+ATOM 513 1HG LYS A 33 -8.060 9.824 3.980 1.00 0.00 H
+ATOM 514 2HG LYS A 33 -9.412 9.032 3.168 1.00 0.00 H
+ATOM 515 1HD LYS A 33 -9.792 8.888 5.536 1.00 0.00 H
+ATOM 516 2HD LYS A 33 -9.484 7.276 4.904 1.00 0.00 H
+ATOM 517 1HE LYS A 33 -8.360 7.592 7.040 1.00 0.00 H
+ATOM 518 2HE LYS A 33 -7.164 7.356 5.752 1.00 0.00 H
+ATOM 519 1HZ LYS A 33 -6.784 9.712 5.736 1.00 0.00 H
+ATOM 520 2HZ LYS A 33 -7.972 9.972 6.844 1.00 0.00 H
+ATOM 521 3HZ LYS A 33 -6.608 9.156 7.272 1.00 0.00 H
+ATOM 522 N CYS A 34 -4.872 8.972 1.580 1.00 0.00 N
+ATOM 523 CA CYS A 34 -3.648 9.736 1.432 1.00 0.00 C
+ATOM 524 C CYS A 34 -3.684 10.588 0.160 1.00 0.00 C
+ATOM 525 O CYS A 34 -3.404 11.784 0.208 1.00 0.00 O
+ATOM 526 CB CYS A 34 -2.472 8.764 1.372 1.00 0.00 C
+ATOM 527 SG CYS A 34 -0.904 9.632 1.276 1.00 0.00 S
+ATOM 528 H CYS A 34 -4.780 7.960 1.648 1.00 0.00 H
+ATOM 529 HA CYS A 34 -3.532 10.388 2.296 1.00 0.00 H
+ATOM 530 1HB CYS A 34 -2.496 8.068 2.204 1.00 0.00 H
+ATOM 531 2HB CYS A 34 -2.548 8.152 0.476 1.00 0.00 H
+ATOM 532 N ALA A 35 -4.020 9.964 -0.972 1.00 0.00 N
+ATOM 533 CA ALA A 35 -4.116 10.628 -2.264 1.00 0.00 C
+ATOM 534 C ALA A 35 -5.172 11.732 -2.220 1.00 0.00 C
+ATOM 535 O ALA A 35 -4.916 12.840 -2.696 1.00 0.00 O
+ATOM 536 CB ALA A 35 -4.416 9.600 -3.360 1.00 0.00 C
+ATOM 537 H ALA A 35 -4.168 8.960 -0.924 1.00 0.00 H
+ATOM 538 HA ALA A 35 -3.148 11.084 -2.476 1.00 0.00 H
+ATOM 539 1HB ALA A 35 -3.636 8.840 -3.380 1.00 0.00 H
+ATOM 540 2HB ALA A 35 -5.380 9.124 -3.176 1.00 0.00 H
+ATOM 541 3HB ALA A 35 -4.448 10.100 -4.328 1.00 0.00 H
+ATOM 542 N ALA A 36 -6.336 11.448 -1.620 1.00 0.00 N
+ATOM 543 CA ALA A 36 -7.408 12.424 -1.432 1.00 0.00 C
+ATOM 544 C ALA A 36 -6.964 13.612 -0.568 1.00 0.00 C
+ATOM 545 O ALA A 36 -7.444 14.724 -0.796 1.00 0.00 O
+ATOM 546 CB ALA A 36 -8.632 11.732 -0.824 1.00 0.00 C
+ATOM 547 H ALA A 36 -6.488 10.496 -1.292 1.00 0.00 H
+ATOM 548 HA ALA A 36 -7.688 12.808 -2.412 1.00 0.00 H
+ATOM 549 1HB ALA A 36 -8.948 10.904 -1.456 1.00 0.00 H
+ATOM 550 2HB ALA A 36 -8.400 11.356 0.172 1.00 0.00 H
+ATOM 551 3HB ALA A 36 -9.448 12.452 -0.744 1.00 0.00 H
+ATOM 552 N GLN A 37 -6.056 13.404 0.396 1.00 0.00 N
+ATOM 553 CA GLN A 37 -5.424 14.488 1.140 1.00 0.00 C
+ATOM 554 C GLN A 37 -4.424 15.236 0.252 1.00 0.00 C
+ATOM 555 O GLN A 37 -4.592 16.428 0.008 1.00 0.00 O
+ATOM 556 CB GLN A 37 -4.720 13.956 2.396 1.00 0.00 C
+ATOM 557 CG GLN A 37 -5.656 13.464 3.512 1.00 0.00 C
+ATOM 558 CD GLN A 37 -4.892 12.712 4.604 1.00 0.00 C
+ATOM 559 OE1 GLN A 37 -5.416 11.800 5.228 1.00 0.00 O
+ATOM 560 NE2 GLN A 37 -3.640 13.080 4.860 1.00 0.00 N
+ATOM 561 H GLN A 37 -5.764 12.452 0.580 1.00 0.00 H
+ATOM 562 HA GLN A 37 -6.184 15.200 1.444 1.00 0.00 H
+ATOM 563 1HB GLN A 37 -4.064 13.136 2.120 1.00 0.00 H
+ATOM 564 2HB GLN A 37 -4.104 14.760 2.800 1.00 0.00 H
+ATOM 565 1HG GLN A 37 -6.172 14.316 3.952 1.00 0.00 H
+ATOM 566 2HG GLN A 37 -6.404 12.792 3.088 1.00 0.00 H
+ATOM 567 1HE2 GLN A 37 -3.144 12.588 5.580 1.00 0.00 H
+ATOM 568 2HE2 GLN A 37 -3.208 13.812 4.316 1.00 0.00 H
+ATOM 569 N TYR A 38 -3.352 14.560 -0.188 1.00 0.00 N
+ATOM 570 CA TYR A 38 -2.284 15.172 -0.956 1.00 0.00 C
+ATOM 571 C TYR A 38 -2.708 15.184 -2.424 1.00 0.00 C
+ATOM 572 O TYR A 38 -1.928 15.548 -3.304 1.00 0.00 O
+ATOM 573 CB TYR A 38 -0.972 14.392 -0.740 1.00 0.00 C
+ATOM 574 CG TYR A 38 -0.316 14.600 0.616 1.00 0.00 C
+ATOM 575 CD1 TYR A 38 0.920 15.276 0.704 1.00 0.00 C
+ATOM 576 CD2 TYR A 38 -0.900 14.076 1.788 1.00 0.00 C
+ATOM 577 CE1 TYR A 38 1.568 15.416 1.944 1.00 0.00 C
+ATOM 578 CE2 TYR A 38 -0.280 14.244 3.036 1.00 0.00 C
+ATOM 579 CZ TYR A 38 0.964 14.908 3.120 1.00 0.00 C
+ATOM 580 OH TYR A 38 1.592 15.064 4.320 1.00 0.00 O
+ATOM 581 H TYR A 38 -3.252 13.568 0.020 1.00 0.00 H
+ATOM 582 HA TYR A 38 -2.140 16.192 -0.608 1.00 0.00 H
+ATOM 583 1HB TYR A 38 -1.160 13.328 -0.880 1.00 0.00 H
+ATOM 584 2HB TYR A 38 -0.268 14.700 -1.508 1.00 0.00 H
+ATOM 585 HD1 TYR A 38 1.396 15.660 -0.184 1.00 0.00 H
+ATOM 586 HD2 TYR A 38 -1.824 13.524 1.728 1.00 0.00 H
+ATOM 587 HE1 TYR A 38 2.532 15.900 2.004 1.00 0.00 H
+ATOM 588 HE2 TYR A 38 -0.744 13.840 3.920 1.00 0.00 H
+ATOM 589 HH TYR A 38 1.136 14.636 5.044 1.00 0.00 H
+TER 590 TYR A 38
+CONECT 32 527
+CONECT 191 360
+CONECT 360 191
+CONECT 527 32
+MASTER 59 0 0 3 0 0 0 6 589 1 4 3
+END
--- /dev/null
+1ei0
+SEED=-1111333 MINIMIZE pdbstart PDBREF PDBOUT OVERLAP NOSEARCHSC CART
+print_min_ini print_min_res print_min_stat MAXMIN=10000 MAXFUN=15000
+WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 &
+CUTOFF=7.00000 WCORR4=0.00000
+1ei0.pdb
+4 4 14 25 35
+2 4 35 14 25
+0
--- /dev/null
+1L2Y minimize internal coordinates
+SEED=-3059743 minimize pdbref refstr rescale_mode=2 overlap nosearchsc
+print_min_ini print_min_res print_min_stat MAXMIN=3000 MAXFUN=3500
+WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 &
+CUTOFF=7.00000 WCORR4=0.00000
+1L2Y.pdb
+22
+ D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO
+ SER D
+ 0
+ 0
+ 118.4740 91.7823 90.3404 89.3388 90.2688 90.5528 90.2608 91.8517
+ 91.2516 112.6457 114.2855 93.3110 94.0115 113.7225 94.1935 122.6596
+ 117.6789 115.7586 93.9337 117.7525
+ -102.4154 63.8918 53.6672 44.5801 45.7047 51.3142 45.4942 65.8300
+ -69.7204 -63.5184 -78.1774 56.7999 138.6359 -83.5800 61.1299 -80.0117
+ -107.6271 -138.3675 46.2456
+ 111.0437 140.0186 119.7331 146.2523 117.2478 139.8052 138.2821 132.6488
+ 141.1706 180.0000 180.0000 128.9951 136.7308 122.7588 180.0000 87.7280
+ 116.1119 141.5865 95.8012 143.6198
+ -86.0387 -46.9729 113.9184 -93.8597 -118.2335 49.5995 -148.0897 -135.5996
+ -121.1027 180.0000 180.0000 -152.5007 -154.1805 -145.3740 180.0000 -103.5827
+ -122.4221 -157.5917 -96.8194 -130.8054
--- /dev/null
+1L2Y regularize internal coordinates starting from pdb
+SEED=-3059743 minimize regular pdbstart pdbref refstr rescale_mode=2
+print_min_ini print_min_res print_min_stat MAXMIN=3000 MAXFUN=3500
+WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 &
+CUTOFF=7.00000 WCORR4=0.00000
+1L2Y.pdb
+ 0
+ 0
--- /dev/null
+1l2y
+nres=22 IOPT=1 ncut=2 cutoff=-10 9 pdbout=100 ecut=50
+ D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO
+ SER D
+ 0
+ 0
--- /dev/null
+1l2y
+SEED=-3059743 CSA MINIMIZE RESCALE_MODE=0 OVERLAP NOSEARCHSC
+MAXMIN=3000 MAXFUN=1000
+NCONF=50 NSTMAX=10000 N1=2 N2=2 N6=5 N3=0 N4=0 N8=0 IS1=1 IS2=25 NSEED=10 &
+NTOTAL=10000 CUT1=2.0 CUT2=5.0 ESTOP=-900000.0 IRESTART=0 NCONF_IN=0 &
+DELE=30.0 DIFCUT=720.0 IREF=0 RMSCUT=4.0 IZ_SC=1 PNCCUT=0.6 &
+IMAX=1 IUCUT=2 NBANKM=200
+WSC=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 &
+CUTOFF=7.00000 WCORR4=0.00000
+22
+ D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO
+ SER D
+0
+0
--- /dev/null
+1l2y
+SEED=-3059743 CSA MINIMIZE RESCALE_MODE=0 OVERLAP NOSEARCHSC
+MAXMIN=3000 MAXFUN=1000
+NCONF=50 NSTMAX=10000 N1=2 N2=2 N6=5 N3=0 N4=0 N8=0 IS1=1 IS2=25 NSEED=10 &
+NTOTAL=10000 CUT1=2.0 CUT2=5.0 ESTOP=-900000.0 IRESTART=0 NCONF_IN=0 &
+DELE=30.0 DIFCUT=720.0 IREF=0 RMSCUT=4.0 IZ_SC=1 PNCCUT=0.6 &
+ICMAX=1 IUCUT=2 NBANKM=200
+WLONG=1.00000 WSCP=2.73684 WELEC=0.06833 WANG=4.15526 WSCLOC=0.16761 &
+WTOR=2.99546 WTORD=2.89720 WCORRH=1.98989 WCORR5=0.00000 WCORR6=0.00000 &
+WEL_LOC=1.60072 WTURN3=2.36351 WTURN4=1.34051 WTURN6=0.00000 &
+WSCCOR=0.1 &
+CUTOFF=7.00000 WCORR4=0.00000
+22
+ D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO
+ SER D
+0
+0
--- /dev/null
+ 1 -88.12 0
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+ 91.0124 95.5919 130.9364 93.9890 94.6583 134.6164 116.7496 131.4564
+ 118.9415 119.2810 93.1354 93.2990
+ 118.5841 79.4877 52.1005 42.8230 48.1776 58.8031 58.4604 47.4555
+ 170.9677 99.7450 -52.6701 81.4239 -58.1706 -159.4000 174.1533 -83.1545
+ -109.4913 -138.8610 79.7320
+ 140.3256 147.3992 115.9863 166.9710 133.5272 120.5733 142.1945 116.8232
+ 137.5783 0.0000 0.0000 132.4104 118.7722 126.3170 0.0000 111.8467
+ 115.3030 109.9074 104.3783 111.2368
+ -7.3067 -18.8675 -64.2119 -160.5779 -105.2872 29.2218 -136.2515 -126.3564
+ -112.6687 0.0000 0.0000 -155.6389 -76.3490 -80.3374 0.0000 -127.2761
+ -120.6055 -109.1555 -114.5041 -78.0648
+ 2 -86.73 0
+ 93.8264 93.1351 123.7227 91.1937 90.3069 90.8640 90.0038 89.8922
+ 91.5887 108.5996 116.3948 92.3393 93.1117 93.1701 94.3960 131.6429
+ 116.8786 119.9894 93.9416 93.4577
+ 104.7923 126.1345 -90.0725 54.6430 38.8389 63.9795 49.2088 79.2056
+ 0.0039 -88.9865 -53.3900 74.4121 143.2272 -74.2856 52.9753 -78.6497
+ -106.3593 -152.7561 32.8427
+ 146.9881 140.5269 90.1725 146.3382 122.3463 119.1788 144.4238 83.9586
+ 137.7095 0.0000 0.0000 100.2833 113.0185 124.7544 0.0000 128.0725
+ 116.2917 116.9049 92.4935 114.0899
+ -19.1440 -27.5669 -93.6838 -117.5784 -96.9295 -19.5080 -56.5507 -79.0552
+ -123.7003 0.0000 0.0000 -95.9777 -76.9870 -139.5958 0.0000 -125.8518
+ -123.1940 -117.9103 -98.6180 -82.9282
+ 3 -90.85 0
+ 93.8566 91.4471 91.8640 91.0516 90.0027 90.9670 90.4631 91.6108
+ 90.4191 103.3142 98.7607 92.8574 94.3890 122.7358 94.7233 130.8755
+ 118.9745 118.4178 117.2106 121.7675
+ 122.3121 83.3590 44.2123 43.8889 42.8578 52.5801 46.0724 74.4374
+ -65.2135 -66.2906 -31.8696 104.2174 102.5413 -95.1843 81.0642 -69.0618
+ -107.7636 -139.2666 -118.1660
+ 148.5454 127.9291 92.8502 147.6677 119.5420 164.3717 131.7168 108.0904
+ 129.8115 0.0000 0.0000 139.9241 113.4868 119.9023 0.0000 129.4181
+ 109.6070 110.4780 127.2295 121.4859
+ -9.4499 -32.5550 -82.7440 -99.6459 -113.3781 10.8036 -166.4751 -102.9934
+ -137.8575 0.0000 0.0000 -168.5492 -77.1384 -77.6098 0.0000 -94.9719
+ -113.8581 -111.5267 -136.6577 -80.8672
+ 4 -86.50 0
+ 118.4277 122.3821 92.4604 90.5779 90.2299 91.4117 90.8951 92.3404
+ 92.5546 122.0425 130.4833 105.7084 91.8076 92.7746 123.8560 116.9756
+ 115.7741 119.0863 92.9954 93.4095
+ -106.7945 170.3854 75.5364 43.5388 48.4279 48.7319 39.5262 59.5160
+ -77.6810 -63.5364 -38.7582 -30.4840 100.1604 10.8206 -11.3805 -74.5173
+ -108.1280 -140.9410 71.1896
+ 152.1136 157.1172 141.7041 150.2172 117.7429 133.0099 137.8363 130.9514
+ 131.8837 0.0000 0.0000 91.5538 114.5515 105.6542 0.0000 91.4222
+ 118.1828 131.5571 98.8567 126.0498
+ -14.4691 -10.5106 88.1212 -94.6043 -67.2705 41.8301 -125.9425 -132.1059
+ -129.2152 0.0000 0.0000 -80.7196 -75.9275 -79.9810 0.0000 -59.1095
+ -121.7483 -140.7050 -98.0707 -130.9203
+ 5 -85.90 0
+ 93.9315 91.7145 91.8900 91.6278 90.9218 92.0555 90.9581 91.1594
+ 94.1106 93.6231 140.3889 94.0784 128.8612 128.8360 95.3715 129.7435
+ 118.6082 120.7002 93.5823 93.3141
+ 110.4392 77.7803 44.7669 38.4086 44.7896 45.9761 76.6563 18.9036
+ -112.7084 149.3736 -36.6258 87.0584 -114.2368 -83.4593 166.5451 -83.4728
+ -109.6409 -137.1206 73.6617
+ 142.8043 134.2269 99.8788 147.9882 116.4289 132.4891 135.7852 136.0228
+ 107.1017 0.0000 0.0000 88.0093 125.1720 122.0562 0.0000 130.1012
+ 119.0010 108.4031 124.9929 111.2705
+ -9.2863 -21.4114 -71.4233 -107.9855 -110.3641 100.9792 -121.3841 -122.2573
+ -79.2321 0.0000 0.0000 -85.4057 -82.8742 -80.2245 0.0000 -124.9264
+ -126.3971 -106.0690 -145.4114 -79.0056
+ 6 -84.13 0
+ 93.7244 92.8281 130.2870 92.2575 91.3336 92.3703 90.9714 91.9781
+ 92.6568 135.8259 92.5210 89.5078 88.4531 91.1366 94.4007 112.3055
+ 118.3764 120.0288 93.1052 93.3590
+ 96.0903 124.3863 -94.0371 53.6601 38.2155 50.1644 43.8119 68.7439
+ -117.3096 -69.5335 49.3731 49.3707 59.4962 37.7704 70.3685 -58.7966
+ -106.6223 -140.6563 54.9968
+ 150.8322 140.8897 91.6108 148.8532 113.9407 155.2712 139.9497 140.0939
+ 139.1268 0.0000 0.0000 98.5776 108.5641 116.0705 0.0000 131.5888
+ 117.8762 112.6456 93.9092 111.8000
+ -27.3208 -44.1735 -98.5381 -109.6563 -82.0305 95.1292 -108.1466 -134.5285
+ -133.6765 0.0000 0.0000 -100.0795 -76.4583 -76.6559 0.0000 -111.7790
+ -125.6645 -112.9219 -102.0591 -80.9498
+ 7 -85.29 0
+ 93.7074 92.8788 91.1187 89.6022 89.2849 90.1103 90.3072 92.2684
+ 91.8986 115.2922 117.4588 110.4304 93.4236 93.8164 93.9057 130.6522
+ 117.9245 120.1884 93.4087 93.3215
+ 46.5555 168.6639 85.1771 52.7639 45.8991 54.6874 39.7007 63.0579
+ -66.3833 -57.6366 -55.3105 164.4219 72.4910 -99.2275 148.1114 -111.3137
+ -110.2800 -142.3343 67.2191
+ 109.2672 142.6006 131.7186 146.6244 109.0990 125.9041 134.8772 128.7227
+ 139.8933 0.0000 0.0000 130.9414 114.5981 110.7245 0.0000 126.2077
+ 119.3625 116.0138 103.3188 112.9066
+ -80.9056 -25.6722 -95.4678 -101.6477 -74.6677 42.5681 -155.2702 -135.7623
+ -124.0163 0.0000 0.0000 -142.6988 -77.8772 -77.4462 0.0000 -70.2813
+ -126.7076 -116.3374 -95.0185 -78.4427
+ 8 -89.26 0
+ 93.9517 91.3045 91.5528 90.8940 90.6394 91.9367 90.8515 92.2951
+ 92.8219 126.2964 136.1266 109.0635 90.6346 91.5862 118.8570 129.5099
+ 121.1900 121.3733 118.2959 121.8841
+ 125.4443 86.2811 44.7154 43.7487 45.2226 50.4475 37.6502 60.5615
+ -75.8438 -67.6466 -32.3048 -30.7241 93.7733 2.1216 -12.3389 -73.2765
+ -147.7997 -108.8041 -118.5790
+ 144.3268 127.5368 123.6595 150.4953 118.4068 134.9476 141.0739 131.0042
+ 129.3793 0.0000 0.0000 91.8067 129.7782 103.7276 0.0000 127.4232
+ 110.2184 112.7728 116.8456 121.4958
+ -3.8664 -23.9102 89.8748 -94.5845 -120.1012 32.3527 -90.9292 -133.2279
+ -134.4522 0.0000 0.0000 -81.3201 141.1424 -80.0809 0.0000 -59.1603
+ -110.3015 -113.2105 -120.9190 -81.0881
+ 9 -83.94 0
+ 93.7114 93.1391 105.9382 91.7970 90.0642 91.7516 90.6705 92.3042
+ 91.9599 119.3837 130.9603 106.1754 91.4701 91.7796 119.5723 128.2120
+ 116.7440 118.1349 118.3981 121.8870
+ 46.0916 168.3739 170.9939 61.5183 43.1130 53.5348 37.1851 63.0113
+ -72.1527 -66.5712 -41.8499 -28.9026 97.5536 5.9774 -12.1856 -77.1232
+ -106.4466 -115.4383 -118.5791
+ 108.9214 139.3852 116.1806 140.5869 114.8130 132.9911 144.8542 129.9815
+ 130.4851 0.0000 0.0000 92.4752 130.1489 106.7177 0.0000 100.2705
+ 119.0432 141.5334 116.6634 121.4922
+ -80.6570 -37.0843 -75.5273 -106.7754 -108.0656 34.8838 -119.6170 -134.2055
+ -131.6210 0.0000 0.0000 -83.9082 135.3342 -79.2928 0.0000 -58.0497
+ -123.4780 -154.3975 -121.2759 -81.0962
+ 10 -84.10 0
+ 93.7879 92.8881 91.5686 88.0069 88.5903 89.0607 90.0100 90.2562
+ 92.8448 94.4352 132.9210 92.2012 91.3203 92.5442 95.6632 122.0193
+ 118.5161 118.6616 93.1121 93.2958
+ 52.8621 170.3685 84.9776 49.0573 51.5274 47.2272 62.7730 31.9412
+ -115.8485 149.8388 -52.0102 66.1629 97.1846 40.8401 80.7744 -89.0656
+ -109.7098 -138.2398 81.1949
+ 146.9656 140.9730 132.8591 147.1280 84.8485 159.7966 142.2462 135.0577
+ 106.5865 0.0000 0.0000 96.8819 107.8099 115.7787 0.0000 84.0508
+ 120.1310 112.2225 103.4924 110.5701
+ -26.6097 -22.8727 109.5713 -93.1655 -66.4532 103.2625 -98.5277 -131.7947
+ -79.7565 0.0000 0.0000 -97.4848 -76.7270 -81.4725 0.0000 -64.4100
+ -126.3474 -112.4372 -103.4959 -78.3663
+ 11 -83.71 0
+ 118.2895 117.5777 91.3262 90.1625 89.4830 90.3144 90.3497 91.7750
+ 92.3444 94.3495 150.6138 89.7018 90.1201 93.6050 96.5851 124.0463
+ 118.0459 118.9099 93.2209 93.3138
+ -161.3373 -108.1727 58.7483 45.1127 44.3648 57.1800 41.7652 69.7626
+ -85.9623 166.9947 -39.6048 52.5602 49.4931 -106.8679 142.2536 -82.8305
+ -109.9745 -140.3243 71.4511
+ 146.5039 144.8115 134.0080 142.0873 118.1615 149.1474 137.2569 100.8604
+ 135.7939 0.0000 0.0000 131.6048 109.6785 110.2138 0.0000 132.5234
+ 118.7084 109.7272 102.5222 112.2721
+ -15.5498 -35.2183 113.4705 -95.0924 -90.6066 7.7289 164.4794 -103.0985
+ -117.6500 0.0000 0.0000 -161.2316 -79.6397 -78.5287 0.0000 -56.9339
+ -125.6966 -110.1587 -103.3225 -78.4169
+ 12 -84.95 0
+ 93.8954 112.2091 123.0365 90.6138 89.6517 89.8359 89.9730 91.7057
+ 91.6864 103.7584 99.3761 93.5277 117.9738 94.8360 93.9582 133.0938
+ 119.8140 119.2151 93.1786 93.3028
+ 123.6683 178.1041 -82.2564 65.5976 41.4872 60.6891 46.0774 97.5147
+ -12.5859 -72.1333 -18.0227 95.6817 132.1235 -78.9789 65.7322 -78.0254
+ -107.7991 -139.3035 78.5745
+ 145.5743 149.2673 122.8370 147.0795 98.7544 124.7600 141.6020 131.3726
+ 145.1820 0.0000 0.0000 99.3535 121.3828 111.9532 0.0000 133.9364
+ 114.0408 117.3251 102.5292 111.1431
+ -14.4875 -19.6206 -126.8088 -95.0273 -83.8860 -128.5895 -46.3540 -139.1226
+ -113.3005 0.0000 0.0000 -95.9997 -79.5710 -79.3445 0.0000 -117.9042
+ -119.0518 -118.4532 -111.0306 -78.3719
+ 13 -86.20 0
+ 93.8744 91.2992 90.9089 90.3784 90.2448 90.9409 89.9452 90.1549
+ 92.0696 96.4244 137.3417 123.8411 89.9924 92.2625 114.5575 126.8912
+ 119.4188 116.4756 114.6326 121.5613
+ 120.8206 84.4020 48.1659 42.9934 45.3742 51.9186 52.1975 42.5574
+ 168.0234 102.1660 -73.8785 -69.5033 82.3961 16.9412 -27.3510 -82.6646
+ -113.2600 -140.1593 -117.6188
+ 147.1561 124.1453 94.0469 150.5304 116.8557 128.5554 132.3449 134.0666
+ 141.0574 0.0000 0.0000 107.5673 124.0363 111.3961 0.0000 153.9499
+ 109.5468 130.8235 141.8228 121.3924
+ -10.2357 -17.5093 -89.5767 -96.4505 -125.7337 54.5520 -150.1788 -135.1085
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--- /dev/null
+ 0 1480.518 0
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+ -128.6458 180.0000 180.0000 -115.5797 -129.2177 -100.1770 180.0000 -132.7159
+ -118.0237 -122.4174 -126.2067 -37.3415
--- /dev/null
+1l2y
+SEED=-3059743 CSA MINIMIZE RESCALE_MODE=0 OVERLAP NOSEARCHSC
+MAXMIN=3000 MAXFUN=1000
+NCONF=50 NSTMAX=10000 N1=2 N2=2 N6=5 N3=0 N4=0 N8=0 IS1=1 IS2=25 NSEED=10 &
+NTOTAL=10000 CUT1=2.0 CUT2=5.0 ESTOP=-900000.0 IRESTART=0 NCONF_IN=0 &
+DELE=30.0 DIFCUT=720.0 IREF=1 RMSCUT=3.5 IZ_SC=1 PNCCUT=0.45 &
+ICMAX=1 IUCUT=2 NBANKM=200
+WSC=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 &
+CUTOFF=7.00000 WCORR4=0.00000
+22
+ D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO
+ SER D
+0
+0
--- /dev/null
+ 0 1480.518 0
+ 92.2388 92.2388 90.3570 89.0899 88.6572 93.0319 94.8258 87.9664
+ 89.9076 100.1805 109.0732 89.5374 91.8151 101.7839 92.2014 133.2247
+ 121.5017 117.9501 114.2013 114.2013
+ -180.0000 45.8488 55.1936 49.3961 48.2980 46.8430 59.6233 56.6787
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+ -90.2854 -108.3282 180.0000
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+ 153.4470 180.0000 180.0000 101.7709 144.5146 161.0471 180.0000 139.8455
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+ -128.6458 180.0000 180.0000 -115.5797 -129.2177 -100.1770 180.0000 -132.7159
+ -118.0237 -122.4174 -126.2067 -37.3415
--- /dev/null
+1l2y
+SEED=-3059743 CSA MINIMIZE RESCALE_MODE=0 OVERLAP NOSEARCHSC
+MAXMIN=3000 MAXFUN=1000
+NCONF=50 NSTMAX=10000 N1=2 N2=2 N6=5 N3=0 N4=0 N8=0 IS1=1 IS2=25 NSEED=10 &
+NTOTAL=10000 CUT1=2.0 CUT2=5.0 ESTOP=-900000.0 IRESTART=0 NCONF_IN=0 &
+DELE=30.0 DIFCUT=720.0 IREF=1 RMSCUT=3.5 IZ_SC=1 PNCCUT=0.45 &
+ICMAX=1 IUCUT=2 NBANKM=200
+WLONG=1.00000 WSCP=2.73684 WELEC=0.06833 WANG=4.15526 WSCLOC=0.16761 &
+WTOR=2.99546 WTORD=2.89720 WCORRH=1.98989 WCORR5=0.00000 WCORR6=0.00000 &
+WEL_LOC=1.60072 WTURN3=2.36351 WTURN4=1.34051 WTURN6=0.00000 &
+WSCCOR=0.1 &
+CUTOFF=7.00000 WCORR4=0.00000
+22
+ D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO
+ SER D
+0
+0
--- /dev/null
+1L2Y microcanonical simulation with VTS algorithm in ff_1l2y
+SEED=-3059743 PDBREF MD RESCALE_MODE=2
+nstep=100000 ntwe=1000 ntwx=10000 dt=0.01 damax=20.0 dvmax=20.0 lang=0 &
+t_bath=300 reset_vel=0 PRINT_COMPON
+WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 &
+CUTOFF=7.00000 WCORR4=0.00000
+1L2Y.pdb
+22
+ D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO
+ SER D
+ 0
+ 0
+ 123.3156 86.6740 84.7116 86.7723 88.3113 88.7783 87.9593 91.8650
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+ -109.8218 -138.6153 60.9332
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+ 112.4179 114.3846 93.1584 154.6625
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+ -141.1460 180.0000 180.0000 -131.6010 -105.7006 -120.1868 180.0000 -109.0446
+ -121.4661 -122.3572 -101.8309 -130.6995
--- /dev/null
+XAAAAAAAAAAX
\ No newline at end of file
--- /dev/null
+D Ala Ala Ala Ala Ala Ala Ala Ala Ala Ala D
\ No newline at end of file
--- /dev/null
+#!/bin/bash
+
+if [ "$1" == "1l2y_clust_int" ]; then
+ file=1l2y_csa_GB000_clust.int
+else
+ exit 1
+fi
+
+# Check if file exist
+if [ ! -f $file ]; then
+ echo "CRITICAL: out $file does not exist"
+ exit 2
+fi
+
+fam=`grep THERE 1l2y_csa_GB000_clust.out|head -1|awk '{print $3}'`
+grep THERE 1l2y_csa_GB000_clust.out
+grep REMARK 1l2y_csa*[0-9][0-9][1-9].pdb
+
+ if [ "$fam" != "6" ]; then
+ echo 'ERROR: number of families not equal 6'
+ exit 1
+ fi
+
--- /dev/null
+#!/bin/bash
+
+if [ "$1" == "1L2Y_clust" ]; then
+ file=1L2Y_wham_T280K_ave.pdb
+else
+ exit 1
+fi
+
+# Check if file exist
+if [ ! -f $file ]; then
+ echo "CRITICAL: out $file does not exist"
+ exit 2
+fi
+
+fam=`grep THERE 1L2Y_clust_clust.out_000|awk '{print $3}'`
+grep THERE 1L2Y_clust_clust.out_000
+grep REMARK 1L2Y_wham*[1-9].pdb
+
+ if [ "$fam" != "5" ]; then
+ echo 'ERROR: number of families not equal 5'
+ exit 1
+ fi
+
--- /dev/null
+#!/bin/bash
+
+if [ "$1" == "1l2y_csa_4P" ]; then
+ file=1l2y_csa_4P.CSA.history
+elif [ "$1" == "1l2y_csa_local_4P" ]; then
+ file=1l2y_csa_local_4P.CSA.history
+elif [ "$1" == "1l2y_csa" ]; then
+ file=1l2y_csa.CSA.history
+elif [ "$1" == "1l2y_csa_local" ]; then
+ file=1l2y_csa_local.CSA.history
+else
+ exit 1
+fi
+
+# Check if file exist
+if [ ! -f $file ]; then
+ echo "CRITICAL: out $file do not exist"
+ exit 2
+fi
+
+emin=`grep jlee $file |awk '{print $10}'`
+echo 'Emin= ' $emin
+
+if [ "$1" == "1l2y_csa_4P" ]; then
+ echo 'difference ' `echo "a=$emin+215.41208;if(0>a)a*=-1;a"|bc -l` ' from reference emin -215.41208'
+ if [ `echo "a=$emin+215.41208;if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then
+ echo 'ERROR difference from reference emin -215.41208 greater than 5.0'
+ exit 1
+ fi
+elif [ "$1" == "1l2y_csa_local_4P" ]; then
+ echo 'difference ' `echo "a=$emin+200.13486;if(0>a)a*=-1;a"|bc -l` ' from reference emin -200.13486'
+ grep rms 1l2y_csa_local_4P*.pdb
+ if [ `echo "a=$emin+200.13486;if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then
+ echo 'ERROR difference from reference emin 200.13486 greater than 5.0'
+ exit 1
+ fi
+elif [ "$1" == "1l2y_csa" ]; then
+ echo 'difference ' `echo "a=$emin-29.92824;if(0>a)a*=-1;a"|bc -l` ' from reference emin 29.92824'
+ if [ `echo "a=$emin-29.92824;if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then
+ echo 'ERROR difference from reference emin 29.92824 greater than 5.0'
+ exit 1
+ fi
+elif [ "$1" == "1l2y_csa_local" ]; then
+ echo 'difference ' `echo "a=$emin-31.52677;if(0>a)a*=-1;a"|bc -l` ' from reference emin 31.52677'
+ grep rms 1l2y_csa_local_4P*.pdb
+ if [ `echo "a=$emin-31.52677;if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then
+ echo 'ERROR difference from reference emin 31.52677 greater than 5.0'
+ exit 1
+ fi
+
+fi
--- /dev/null
+#! /usr/bin/env python
+
+import matplotlib
+#matplotlib.use('GTK')
+matplotlib.use('Agg')
+import matplotlib.pyplot as plt
+import numpy as np
+from scipy.optimize import curve_fit
+from math import sqrt
+import sys
+
+def prob_T(x,a):
+ gg=np.float128(g)
+ aa=np.float128(10**(-gg-2)*a)
+ Tr=np.float128(300.)
+ return np.exp( np.log(aa) + (gg-2)/2*np.log(x) - gg*x/(2*Tr) )
+# return aa * ( x**((gg-2)/2) * np.exp( -gg*x/(2*Tr) ) )
+
+#x,y= np.loadtxt('1L2Y_L_GB000.stat',usecols=(0,10),skiprows=30,unpack=True)
+#x,y= np.loadtxt('1L2Y_NH_GB000.stat',usecols=(0,11),skiprows=10000,unpack=True)
+#x,y= np.loadtxt('1L2Y_B_GB000.stat',usecols=(0,10),skiprows=30,unpack=True)
+g=int(sys.argv[2])
+if (sys.argv[1] == '1L2Y_NH_GB000.stat' or sys.argv[1] == '1L2Y_NH_GB.stat'):
+ x,y= np.loadtxt(sys.argv[1],usecols=(0,11),skiprows=10000,unpack=True)
+else:
+ x,y= np.loadtxt(sys.argv[1],usecols=(0,10),skiprows=10000,unpack=True)
+
+h,bin=np.histogram(y,bins=50,density=True)
+
+plt.bar(bin[:-1], h, width = bin[2]-bin[1])
+plt.xlim(min(bin), max(bin))
+plt.ylim(0,max(h))
+plt.ylabel('probality')
+plt.xlabel('temperature')
+
+center = (bin[:-1] + bin[1:]) / 2
+#print bin
+#print center
+popt, pcov = curve_fit(prob_T, center, h)
+xfine = np.linspace(min(bin), max(bin), 100)
+#print popt
+
+chi_squared = np.sum((prob_T(center, *popt)-h)**2)
+print '%15.10f' % chi_squared
+
+#print xfine
+#print prob_T(xfine,popt[0])
+plt.plot(xfine,prob_T(xfine,popt[0]),'-',c='red')
+plt.savefig(sys.argv[1]+'.png')
+#plt.show()
--- /dev/null
+#! /usr/bin/env python
+
+import matplotlib
+#matplotlib.use('GTK')
+matplotlib.use('Agg')
+import matplotlib.pyplot as plt
+import matplotlib.cm as cm
+import numpy as np
+
+x,y= np.loadtxt('remd_all.stat',usecols=(11,3),unpack=True)
+
+h,bin=np.histogram(y,bins=40,density=False)
+
+plt.xlim(min(bin), max(bin))
+plt.ylim(0,max(h)/4)
+plt.ylabel('number of samples')
+plt.xlabel('potential energy [kcal/mol]')
+
+Tremd=[240, 260, 280, 300, 320, 340, 360, 390]
+colors = cm.rainbow(np.linspace(0, 1, len(Tremd)))
+for T,c in zip(Tremd,colors):
+ yt=y[x==T]
+ h,bin=np.histogram(yt,bins=40,density=False)
+ center = (bin[:-1] + bin[1:]) / 2
+ plt.plot(center,h,'-',color=c)
+# plt.bar(bin[:-1], h, width = bin[2]-bin[1],color=c)
+
+plt.savefig('1L2Y_remd_ene_hist.png')
+#plt.show()
+
+plt.clf()
+plt.xlabel('bath temperature [K]')
+plt.ylabel('potential energy [kcal/mol]')
+
+plt.xlim(230, 400)
+Tremd=[240, 260, 280, 300, 320, 340, 360, 390]
+colors = cm.rainbow(np.linspace(0, 1, len(Tremd)))
+for T,c in zip(Tremd,colors):
+ yt=y[x==T]
+ xt=x[x==T]
+ plt.plot(xt,yt,'.',color=c)
+
+plt.savefig('1L2Y_remd_Tene.png')
--- /dev/null
+ATOM 146 N GLN 10 6.514 5.664 1.428 1.00 1.00
+ATOM 147 HN GLN 10 7.446 5.967 1.464 1.00 0.00
+ATOM 148 CA GLN 10 6.189 4.203 1.357 1.00 1.00
+ATOM 149 HA GLN 10 5.240 4.096 0.869 1.00 0.00
+ATOM 150 CB GLN 10 7.294 3.444 0.565 1.00 1.00
+ATOM 151 HB1 GLN 10 6.877 2.537 0.151 1.00 0.00
+ATOM 152 HB2 GLN 10 8.104 3.185 1.227 1.00 0.00
+ATOM 153 CG GLN 10 7.833 4.313 -0.568 1.00 1.00
+ATOM 154 HG1 GLN 10 8.657 3.806 -1.050 1.00 0.00
+ATOM 155 HG2 GLN 10 8.180 5.247 -0.172 1.00 0.00
+ATOM 156 CD GLN 10 6.731 4.567 -1.601 1.00 1.00
+ATOM 157 OE1 GLN 10 5.589 4.205 -1.413 1.00 1.00
+ATOM 158 NE2 GLN 10 7.034 5.175 -2.716 1.00 1.00
+ATOM 159 HE21 GLN 10 7.955 5.462 -2.883 1.00 0.00
+ATOM 160 HE22 GLN 10 6.339 5.343 -3.386 1.00 0.00
+ATOM 161 C GLN 10 6.071 3.571 2.746 1.00 1.00
+ATOM 162 O GLN 10 4.990 3.264 3.204 1.00 1.00
+ATOM 163 N GLN 11 7.188 3.395 3.381 1.00 1.00
+ATOM 164 HN GLN 11 8.021 3.685 2.975 1.00 0.00
+ATOM 165 CA GLN 11 7.192 2.779 4.731 1.00 1.00
+ATOM 166 HA GLN 11 7.059 1.704 4.624 1.00 0.00
+ATOM 167 CB GLN 11 8.551 3.094 5.412 1.00 1.00
+ATOM 168 HB1 GLN 11 9.046 2.169 5.668 1.00 0.00
+ATOM 169 HB2 GLN 11 8.375 3.656 6.316 1.00 0.00
+ATOM 170 CG GLN 11 9.462 3.918 4.466 1.00 1.00
+ATOM 171 HG1 GLN 11 9.589 3.405 3.522 1.00 0.00
+ATOM 172 HG2 GLN 11 10.437 4.052 4.920 1.00 0.00
+ATOM 173 CD GLN 11 8.835 5.295 4.225 1.00 1.00
+ATOM 174 OE1 GLN 11 8.616 6.059 5.145 1.00 1.00
+ATOM 175 NE2 GLN 11 8.531 5.649 3.007 1.00 1.00
+ATOM 176 HE21 GLN 11 8.705 5.037 2.262 1.00 0.00
+ATOM 177 HE22 GLN 11 8.130 6.527 2.838 1.00 0.00
+ATOM 178 C GLN 11 6.060 3.329 5.602 1.00 1.00
+ATOM 179 O GLN 11 5.210 2.587 6.097 1.00 1.00
+ATOM 180 N ASN 12 6.060 4.614 5.763 1.00 1.00
+ATOM 181 HN ASN 12 6.752 5.162 5.330 1.00 0.00
+ATOM 182 CA ASN 12 5.013 5.253 6.593 1.00 1.00
+ATOM 183 HA ASN 12 5.149 4.943 7.626 1.00 0.00
+ATOM 184 CB ASN 12 5.161 6.773 6.458 1.00 1.00
+ATOM 185 HB1 ASN 12 5.658 7.171 7.331 1.00 0.00
+ATOM 186 HB2 ASN 12 4.185 7.228 6.365 1.00 0.00
+ATOM 187 CG ASN 12 5.993 7.098 5.208 1.00 1.00
+ATOM 188 OD1 ASN 12 6.834 7.976 5.223 1.00 1.00
+ATOM 189 ND2 ASN 12 5.792 6.418 4.103 1.00 1.00
+ATOM 190 HD21 ASN 12 5.115 5.709 4.076 1.00 0.00
+ATOM 191 HD22 ASN 12 6.320 6.619 3.303 1.00 0.00
+ATOM 192 C ASN 12 3.611 4.863 6.148 1.00 1.00
+ATOM 193 O ASN 12 2.818 4.389 6.938 1.00 1.00
+ATOM 194 N ALA 13 3.322 5.067 4.897 1.00 1.00
+ATOM 195 HN ALA 13 3.986 5.445 4.289 1.00 0.00
+ATOM 196 CA ALA 13 1.971 4.716 4.407 1.00 1.00
+ATOM 197 HA ALA 13 1.240 5.309 4.952 1.00 0.00
+ATOM 198 CB ALA 13 1.891 5.014 2.916 1.00 1.00
+ATOM 199 HB1 ALA 13 1.899 6.082 2.753 1.00 0.00
+ATOM 200 HB2 ALA 13 0.976 4.601 2.522 1.00 0.00
+ATOM 201 HB3 ALA 13 2.733 4.568 2.408 1.00 0.00
+ATOM 202 C ALA 13 1.656 3.246 4.622 1.00 1.00
+ATOM 203 O ALA 13 0.611 2.924 5.124 1.00 1.00
+ATOM 204 N PHE 14 2.561 2.380 4.232 1.00 1.00
+ATOM 205 HN PHE 14 3.396 2.687 3.826 1.00 0.00
+ATOM 206 CA PHE 14 2.306 0.920 4.418 1.00 1.00
+ATOM 207 HA PHE 14 1.645 0.558 3.616 1.00 0.00
+ATOM 208 CB PHE 14 3.660 0.180 4.383 1.00 1.00
+ATOM 209 HB1 PHE 14 4.432 0.814 4.787 1.00 0.00
+ATOM 210 HB2 PHE 14 3.908 -0.071 3.363 1.00 0.00
+ATOM 211 CG PHE 14 3.584 -1.110 5.214 1.00 1.00
+ATOM 212 CD1 PHE 14 4.614 -1.448 6.077 1.00 1.00
+ATOM 213 HD1 PHE 14 5.472 -0.796 6.170 1.00 0.00
+ATOM 214 CD2 PHE 14 2.492 -1.960 5.108 1.00 1.00
+ATOM 215 HD2 PHE 14 1.679 -1.709 4.444 1.00 0.00
+ATOM 216 CE1 PHE 14 4.554 -2.612 6.816 1.00 1.00
+ATOM 217 HE1 PHE 14 5.364 -2.869 7.484 1.00 0.00
+ATOM 218 CE2 PHE 14 2.438 -3.123 5.849 1.00 1.00
+ATOM 219 HE2 PHE 14 1.584 -3.779 5.760 1.00 0.00
+ATOM 220 CZ PHE 14 3.467 -3.446 6.704 1.00 1.00
+ATOM 221 HZ PHE 14 3.421 -4.354 7.288 1.00 0.00
+ATOM 222 C PHE 14 1.626 0.668 5.750 1.00 1.00
+ATOM 223 O PHE 14 0.516 0.173 5.790 1.00 1.00
+ATOM 224 N TYR 15 2.262 1.044 6.823 1.00 1.00
+ATOM 225 HN TYR 15 3.150 1.491 6.768 1.00 0.00
+ATOM 226 CA TYR 15 1.603 0.795 8.131 1.00 1.00
+ATOM 227 HA TYR 15 1.595 -0.283 8.311 1.00 0.00
+ATOM 228 CB TYR 15 2.371 1.539 9.235 1.00 1.00
+ATOM 229 HB1 TYR 15 1.846 1.441 10.173 1.00 0.00
+ATOM 230 HB2 TYR 15 2.453 2.584 8.982 1.00 0.00
+ATOM 231 CG TYR 15 3.771 0.941 9.376 1.00 1.00
+ATOM 232 CD1 TYR 15 3.939 -0.344 9.849 1.00 1.00
+ATOM 233 HD1 TYR 15 3.076 -0.932 10.124 1.00 0.00
+ATOM 234 CD2 TYR 15 4.888 1.680 9.035 1.00 1.00
+ATOM 235 HD2 TYR 15 4.772 2.687 8.666 1.00 0.00
+ATOM 236 CE1 TYR 15 5.204 -0.882 9.980 1.00 1.00
+ATOM 237 HE1 TYR 15 5.322 -1.889 10.351 1.00 0.00
+ATOM 238 CE2 TYR 15 6.151 1.142 9.167 1.00 1.00
+ATOM 239 HE2 TYR 15 7.016 1.730 8.897 1.00 0.00
+ATOM 240 CZ TYR 15 6.318 -0.142 9.640 1.00 1.00
+ATOM 241 OH TYR 15 7.582 -0.679 9.771 1.00 1.00
+ATOM 242 HH TYR 15 8.128 -0.329 9.064 1.00 0.00
+ATOM 243 C TYR 15 0.156 1.291 8.111 1.00 1.00
+ATOM 244 O TYR 15 -0.700 0.737 8.771 1.00 1.00
+ATOM 245 N GLU 16 -0.091 2.325 7.354 1.00 1.00
+ATOM 246 HN GLU 16 0.630 2.755 6.856 1.00 0.00
+ATOM 247 CA GLU 16 -1.480 2.859 7.281 1.00 1.00
+ATOM 248 HA GLU 16 -1.928 2.796 8.272 1.00 0.00
+ATOM 249 CB GLU 16 -1.422 4.321 6.809 1.00 1.00
+ATOM 250 HB1 GLU 16 -2.406 4.760 6.872 1.00 0.00
+ATOM 251 HB2 GLU 16 -1.084 4.364 5.788 1.00 0.00
+ATOM 252 CG GLU 16 -0.455 5.098 7.707 1.00 1.00
+ATOM 253 HG1 GLU 16 0.524 5.130 7.251 1.00 0.00
+ATOM 254 HG2 GLU 16 -0.384 4.616 8.672 1.00 0.00
+ATOM 255 CD GLU 16 -0.976 6.525 7.891 1.00 1.00
+ATOM 256 OE1 GLU 16 -1.834 6.681 8.744 1.00 1.00
+ATOM 257 OE2 GLU 16 -0.485 7.377 7.170 1.00 1.00
+ATOM 258 C GLU 16 -2.342 2.047 6.298 1.00 1.00
+ATOM 259 O GLU 16 -3.448 1.674 6.620 1.00 1.00
+ATOM 260 N ILE 17 -1.818 1.794 5.114 1.00 1.00
+ATOM 261 HN ILE 17 -0.927 2.116 4.892 1.00 0.00
+ATOM 262 CA ILE 17 -2.605 1.006 4.111 1.00 1.00
+ATOM 263 HA ILE 17 -3.345 1.651 3.644 1.00 0.00
+ATOM 264 CB ILE 17 -1.631 0.419 3.058 1.00 1.00
+ATOM 265 HB ILE 17 -0.966 -0.293 3.547 1.00 0.00
+ATOM 266 CG1 ILE 17 -0.798 1.518 2.432 1.00 1.00
+ATOM 267 HG11 ILE 17 -0.184 1.979 3.181 1.00 0.00
+ATOM 268 HG12 ILE 17 -1.447 2.260 1.999 1.00 0.00
+ATOM 269 CG2 ILE 17 -2.427 -0.268 1.920 1.00 1.00
+ATOM 270 HG21 ILE 17 -2.438 0.370 1.040 1.00 0.00
+ATOM 271 HG22 ILE 17 -3.444 -0.460 2.224 1.00 0.00
+ATOM 272 HG23 ILE 17 -1.952 -1.210 1.664 1.00 0.00
+ATOM 273 CD1 ILE 17 0.091 0.910 1.342 1.00 1.00
+ATOM 274 HD11 ILE 17 0.123 -0.163 1.448 1.00 0.00
+ATOM 275 HD12 ILE 17 1.085 1.298 1.433 1.00 0.00
+ATOM 276 HD13 ILE 17 -0.302 1.159 0.366 1.00 0.00
+ATOM 277 C ILE 17 -3.309 -0.158 4.785 1.00 1.00
+ATOM 278 O ILE 17 -4.378 -0.556 4.381 1.00 1.00
+ATOM 279 N LEU 18 -2.710 -0.667 5.820 1.00 1.00
+ATOM 280 HN LEU 18 -1.850 -0.293 6.137 1.00 0.00
+ATOM 281 CA LEU 18 -3.334 -1.820 6.517 1.00 1.00
+ATOM 282 HA LEU 18 -3.803 -2.452 5.770 1.00 0.00
+ATOM 283 CB LEU 18 -2.218 -2.574 7.236 1.00 1.00
+ATOM 284 HB1 LEU 18 -2.621 -3.164 8.039 1.00 0.00
+ATOM 285 HB2 LEU 18 -1.525 -1.859 7.641 1.00 0.00
+ATOM 286 CG LEU 18 -1.489 -3.481 6.221 1.00 1.00
+ATOM 287 HG LEU 18 -0.615 -3.910 6.689 1.00 0.00
+ATOM 288 CD1 LEU 18 -1.055 -2.625 5.016 1.00 1.00
+ATOM 289 HD11 LEU 18 -0.354 -3.169 4.412 1.00 0.00
+ATOM 290 HD12 LEU 18 -0.590 -1.734 5.365 1.00 0.00
+ATOM 291 HD13 LEU 18 -1.909 -2.357 4.417 1.00 0.00
+ATOM 292 CD2 LEU 18 -2.428 -4.619 5.748 1.00 1.00
+ATOM 293 HD21 LEU 18 -1.916 -5.565 5.817 1.00 0.00
+ATOM 294 HD22 LEU 18 -2.727 -4.456 4.720 1.00 0.00
+ATOM 295 HD23 LEU 18 -3.311 -4.649 6.370 1.00 0.00
+ATOM 296 C LEU 18 -4.404 -1.396 7.513 1.00 1.00
+ATOM 297 O LEU 18 -4.560 -1.998 8.559 1.00 1.00
+ATOM 298 N HIS 19 -5.117 -0.367 7.165 1.00 1.00
+ATOM 299 HN HIS 19 -4.916 0.099 6.331 1.00 0.00
+ATOM 300 CA HIS 19 -6.201 0.118 8.071 1.00 1.00
+ATOM 301 HA HIS 19 -6.433 -0.675 8.779 1.00 0.00
+ATOM 302 CB HIS 19 -5.693 1.341 8.815 1.00 1.00
+ATOM 303 HB1 HIS 19 -6.507 1.851 9.298 1.00 0.00
+ATOM 304 HB2 HIS 19 -5.191 2.012 8.138 1.00 0.00
+ATOM 305 CG HIS 19 -4.719 0.842 9.859 1.00 1.00
+ATOM 306 ND1 HIS 19 -3.529 1.186 9.944 1.00 1.00
+ATOM 307 HD1 HIS 19 -3.106 1.865 9.377 1.00 0.00
+ATOM 308 CD2 HIS 19 -4.900 -0.112 10.840 1.00 1.00
+ATOM 309 HD2 HIS 19 -5.820 -0.640 11.038 1.00 0.00
+ATOM 310 CE1 HIS 19 -2.937 0.552 10.861 1.00 1.00
+ATOM 311 HE1 HIS 19 -1.911 0.667 11.080 1.00 0.00
+ATOM 312 NE2 HIS 19 -3.736 -0.300 11.492 1.00 1.00
+ATOM 313 C HIS 19 -7.475 0.474 7.287 1.00 1.00
+ATOM 314 O HIS 19 -8.558 0.480 7.831 1.00 1.00
+ATOM 315 N LEU 20 -7.307 0.749 6.019 1.00 1.00
+ATOM 316 HN LEU 20 -6.409 0.719 5.632 1.00 0.00
+ATOM 317 CA LEU 20 -8.470 1.107 5.152 1.00 1.00
+ATOM 318 HA LEU 20 -8.716 2.138 5.313 1.00 0.00
+ATOM 319 CB LEU 20 -7.992 0.901 3.730 1.00 1.00
+ATOM 320 HB1 LEU 20 -8.808 1.051 3.040 1.00 0.00
+ATOM 321 HB2 LEU 20 -7.616 -0.103 3.636 1.00 0.00
+ATOM 322 CG LEU 20 -6.855 1.906 3.448 1.00 1.00
+ATOM 323 HG LEU 20 -6.110 1.834 4.229 1.00 0.00
+ATOM 324 CD1 LEU 20 -7.414 3.336 3.414 1.00 1.00
+ATOM 325 HD11 LEU 20 -8.451 3.324 3.115 1.00 0.00
+ATOM 326 HD12 LEU 20 -6.849 3.927 2.710 1.00 0.00
+ATOM 327 HD13 LEU 20 -7.333 3.783 4.394 1.00 0.00
+ATOM 328 CD2 LEU 20 -6.208 1.594 2.099 1.00 1.00
+ATOM 329 HD21 LEU 20 -6.909 1.795 1.304 1.00 0.00
+ATOM 330 HD22 LEU 20 -5.917 0.555 2.065 1.00 0.00
+ATOM 331 HD23 LEU 20 -5.331 2.213 1.964 1.00 0.00
+ATOM 332 C LEU 20 -9.703 0.176 5.430 1.00 1.00
+ATOM 333 O LEU 20 -9.779 -0.931 4.903 1.00 1.00
+ATOM 334 N PRO 21 -10.694 0.676 6.188 1.00 1.00
+ATOM 335 CA PRO 21 -11.882 -0.127 6.533 1.00 1.00
+ATOM 336 HA PRO 21 -11.578 -1.074 6.961 1.00 0.00
+ATOM 337 CB PRO 21 -12.624 0.729 7.579 1.00 1.00
+ATOM 338 HB1 PRO 21 -12.495 0.305 8.564 1.00 0.00
+ATOM 339 HB2 PRO 21 -13.677 0.773 7.340 1.00 0.00
+ATOM 340 CG PRO 21 -12.008 2.158 7.530 1.00 1.00
+ATOM 341 HG1 PRO 21 -11.761 2.494 8.522 1.00 0.00
+ATOM 342 HG2 PRO 21 -12.706 2.848 7.074 1.00 0.00
+ATOM 343 CD PRO 21 -10.743 2.076 6.680 1.00 1.00
+ATOM 344 HD1 PRO 21 -10.819 2.762 5.845 1.00 0.00
+ATOM 345 HD2 PRO 21 -9.876 2.304 7.277 1.00 0.00
+ATOM 346 C PRO 21 -12.832 -0.363 5.365 1.00 1.00
+ATOM 347 O PRO 21 -13.766 -1.130 5.490 1.00 1.00
+ATOM 348 N ASN 22 -12.589 0.277 4.256 1.00 1.00
+ATOM 349 HN ASN 22 -11.824 0.885 4.185 1.00 0.00
+ATOM 350 CA ASN 22 -13.506 0.082 3.107 1.00 1.00
+ATOM 351 HA ASN 22 -14.473 -0.233 3.487 1.00 0.00
+ATOM 352 CB ASN 22 -13.651 1.427 2.392 1.00 1.00
+ATOM 353 HB1 ASN 22 -14.550 1.917 2.729 1.00 0.00
+ATOM 354 HB2 ASN 22 -13.706 1.271 1.324 1.00 0.00
+ATOM 355 CG ASN 22 -12.445 2.314 2.714 1.00 1.00
+ATOM 356 OD1 ASN 22 -11.319 1.989 2.395 1.00 1.00
+ATOM 357 ND2 ASN 22 -12.638 3.442 3.343 1.00 1.00
+ATOM 358 HD21 ASN 22 -13.545 3.711 3.601 1.00 0.00
+ATOM 359 HD22 ASN 22 -11.878 4.020 3.558 1.00 0.00
+ATOM 360 C ASN 22 -13.030 -0.959 2.090 1.00 1.00
+ATOM 361 O ASN 22 -13.647 -1.087 1.051 1.00 1.00
+ATOM 362 N LEU 23 -11.959 -1.690 2.373 1.00 1.00
+ATOM 363 HN LEU 23 -11.438 -1.546 3.199 1.00 0.00
+ATOM 364 CA LEU 23 -11.517 -2.699 1.361 1.00 1.00
+ATOM 365 HA LEU 23 -12.284 -2.817 0.605 1.00 0.00
+ATOM 366 CB LEU 23 -10.203 -2.249 0.715 1.00 1.00
+ATOM 367 HB1 LEU 23 -10.229 -2.495 -0.329 1.00 0.00
+ATOM 368 HB2 LEU 23 -9.394 -2.785 1.174 1.00 0.00
+ATOM 369 CG LEU 23 -9.963 -0.747 0.877 1.00 1.00
+ATOM 370 HG LEU 23 -10.183 -0.432 1.879 1.00 0.00
+ATOM 371 CD1 LEU 23 -8.485 -0.470 0.583 1.00 1.00
+ATOM 372 HD11 LEU 23 -8.080 -1.257 -0.019 1.00 0.00
+ATOM 373 HD12 LEU 23 -7.941 -0.436 1.489 1.00 0.00
+ATOM 374 HD13 LEU 23 -8.376 0.471 0.079 1.00 0.00
+ATOM 375 CD2 LEU 23 -10.854 0.009 -0.116 1.00 1.00
+ATOM 376 HD21 LEU 23 -10.348 0.113 -1.063 1.00 0.00
+ATOM 377 HD22 LEU 23 -11.086 0.986 0.275 1.00 0.00
+ATOM 378 HD23 LEU 23 -11.771 -0.537 -0.267 1.00 0.00
+ATOM 379 C LEU 23 -11.224 -4.056 1.955 1.00 1.00
+ATOM 380 O LEU 23 -10.995 -4.198 3.141 1.00 1.00
+ATOM 381 N ASN 24 -11.245 -5.043 1.091 1.00 1.00
+ATOM 382 HN ASN 24 -11.460 -4.869 0.151 1.00 0.00
+ATOM 383 CA ASN 24 -10.949 -6.410 1.539 1.00 1.00
+ATOM 384 HA ASN 24 -11.210 -6.509 2.581 1.00 0.00
+ATOM 385 CB ASN 24 -11.707 -7.413 0.675 1.00 1.00
+ATOM 386 HB1 ASN 24 -12.584 -7.761 1.199 1.00 0.00
+ATOM 387 HB2 ASN 24 -11.064 -8.256 0.451 1.00 0.00
+ATOM 388 CG ASN 24 -12.127 -6.734 -0.617 1.00 1.00
+ATOM 389 OD1 ASN 24 -12.974 -5.864 -0.626 1.00 1.00
+ATOM 390 ND2 ASN 24 -11.566 -7.092 -1.725 1.00 1.00
+ATOM 391 HD21 ASN 24 -10.882 -7.795 -1.726 1.00 0.00
+ATOM 392 HD22 ASN 24 -11.819 -6.659 -2.552 1.00 0.00
+ATOM 393 C ASN 24 -9.464 -6.619 1.370 1.00 1.00
+ATOM 394 O ASN 24 -8.818 -5.864 0.651 1.00 1.00
+ATOM 395 N GLU 25 -8.930 -7.628 1.971 1.00 1.00
+ATOM 396 HN GLU 25 -9.474 -8.257 2.491 1.00 0.00
+ATOM 397 CA GLU 25 -7.477 -7.810 1.818 1.00 1.00
+ATOM 398 HA GLU 25 -7.049 -6.828 1.710 1.00 0.00
+ATOM 399 CB GLU 25 -6.898 -8.462 3.058 1.00 1.00
+ATOM 400 HB1 GLU 25 -6.529 -9.451 2.822 1.00 0.00
+ATOM 401 HB2 GLU 25 -7.652 -8.530 3.829 1.00 0.00
+ATOM 402 CG GLU 25 -5.748 -7.566 3.523 1.00 1.00
+ATOM 403 HG1 GLU 25 -6.135 -6.588 3.804 1.00 0.00
+ATOM 404 HG2 GLU 25 -5.039 -7.443 2.712 1.00 0.00
+ATOM 405 CD GLU 25 -5.045 -8.203 4.723 1.00 1.00
+ATOM 406 OE1 GLU 25 -3.852 -8.414 4.598 1.00 1.00
+ATOM 407 OE2 GLU 25 -5.741 -8.441 5.695 1.00 1.00
+ATOM 408 C GLU 25 -7.076 -8.589 0.589 1.00 1.00
+ATOM 409 O GLU 25 -5.932 -8.543 0.211 1.00 1.00
+ATOM 410 N GLU 26 -7.977 -9.294 -0.024 1.00 1.00
+ATOM 411 HN GLU 26 -8.902 -9.337 0.297 1.00 0.00
+ATOM 412 CA GLU 26 -7.543 -10.030 -1.233 1.00 1.00
+ATOM 413 HA GLU 26 -6.855 -10.827 -0.941 1.00 0.00
+ATOM 414 CB GLU 26 -8.777 -10.586 -1.967 1.00 1.00
+ATOM 415 HB1 GLU 26 -9.090 -9.891 -2.733 1.00 0.00
+ATOM 416 HB2 GLU 26 -9.585 -10.729 -1.265 1.00 0.00
+ATOM 417 CG GLU 26 -8.408 -11.927 -2.608 1.00 1.00
+ATOM 418 HG1 GLU 26 -8.288 -12.677 -1.840 1.00 0.00
+ATOM 419 HG2 GLU 26 -7.482 -11.828 -3.155 1.00 0.00
+ATOM 420 CD GLU 26 -9.518 -12.361 -3.568 1.00 1.00
+ATOM 421 OE1 GLU 26 -9.194 -13.137 -4.452 1.00 1.00
+ATOM 422 OE2 GLU 26 -10.626 -11.895 -3.364 1.00 1.00
+ATOM 423 C GLU 26 -6.813 -9.041 -2.135 1.00 1.00
+ATOM 424 O GLU 26 -5.678 -9.256 -2.536 1.00 1.00
+ATOM 425 N GLN 27 -7.466 -7.940 -2.384 1.00 1.00
+ATOM 426 HN GLN 27 -8.354 -7.799 -1.996 1.00 0.00
+ATOM 427 CA GLN 27 -6.854 -6.903 -3.239 1.00 1.00
+ATOM 428 HA GLN 27 -6.434 -7.372 -4.127 1.00 0.00
+ATOM 429 CB GLN 27 -7.926 -5.862 -3.614 1.00 1.00
+ATOM 430 HB1 GLN 27 -7.599 -5.309 -4.481 1.00 0.00
+ATOM 431 HB2 GLN 27 -8.066 -5.176 -2.792 1.00 0.00
+ATOM 432 CG GLN 27 -9.253 -6.562 -3.928 1.00 1.00
+ATOM 433 HG1 GLN 27 -10.002 -5.825 -4.180 1.00 0.00
+ATOM 434 HG2 GLN 27 -9.587 -7.123 -3.072 1.00 0.00
+ATOM 435 CD GLN 27 -9.057 -7.509 -5.113 1.00 1.00
+ATOM 436 OE1 GLN 27 -8.364 -8.502 -5.021 1.00 1.00
+ATOM 437 NE2 GLN 27 -9.652 -7.239 -6.243 1.00 1.00
+ATOM 438 HE21 GLN 27 -10.215 -6.440 -6.322 1.00 0.00
+ATOM 439 HE22 GLN 27 -9.536 -7.834 -7.012 1.00 0.00
+ATOM 440 C GLN 27 -5.744 -6.197 -2.470 1.00 1.00
+ATOM 441 O GLN 27 -4.635 -6.039 -2.968 1.00 1.00
+ATOM 442 N ARG 28 -6.053 -5.777 -1.257 1.00 1.00
+ATOM 443 HN ARG 28 -6.959 -5.918 -0.885 1.00 0.00
+ATOM 444 CA ARG 28 -5.011 -5.088 -0.467 1.00 1.00
+ATOM 445 HA ARG 28 -4.693 -4.232 -1.000 1.00 0.00
+ATOM 446 CB ARG 28 -5.567 -4.708 0.910 1.00 1.00
+ATOM 447 HB1 ARG 28 -5.231 -5.415 1.643 1.00 0.00
+ATOM 448 HB2 ARG 28 -6.646 -4.708 0.878 1.00 0.00
+ATOM 449 CG ARG 28 -5.070 -3.315 1.289 1.00 1.00
+ATOM 450 HG1 ARG 28 -5.641 -2.568 0.763 1.00 0.00
+ATOM 451 HG2 ARG 28 -4.029 -3.217 1.026 1.00 0.00
+ATOM 452 CD ARG 28 -5.238 -3.121 2.792 1.00 1.00
+ATOM 453 HD1 ARG 28 -5.455 -2.087 3.003 1.00 0.00
+ATOM 454 HD2 ARG 28 -4.333 -3.412 3.306 1.00 0.00
+ATOM 455 NE ARG 28 -6.369 -3.966 3.263 1.00 1.00
+ATOM 456 HE ARG 28 -6.931 -4.442 2.619 1.00 0.00
+ATOM 457 CZ ARG 28 -6.608 -4.063 4.539 1.00 1.00
+ATOM 458 NH1 ARG 28 -5.723 -4.641 5.303 1.00 1.00
+ATOM 459 HH11 ARG 28 -4.876 -4.998 4.905 1.00 0.00
+ATOM 460 HH12 ARG 28 -5.890 -4.727 6.285 1.00 0.00
+ATOM 461 NH2 ARG 28 -7.727 -3.580 5.011 1.00 1.00
+ATOM 462 HH21 ARG 28 -8.384 -3.143 4.393 1.00 0.00
+ATOM 463 HH22 ARG 28 -7.927 -3.645 5.987 1.00 0.00
+ATOM 464 C ARG 28 -3.823 -5.971 -0.311 1.00 1.00
+ATOM 465 O ARG 28 -2.769 -5.652 -0.819 1.00 1.00
+ATOM 466 N ASN 29 -3.988 -7.059 0.386 1.00 1.00
+ATOM 467 HN ASN 29 -4.850 -7.260 0.803 1.00 0.00
+ATOM 468 CA ASN 29 -2.840 -7.965 0.553 1.00 1.00
+ATOM 469 HA ASN 29 -2.160 -7.557 1.305 1.00 0.00
+ATOM 470 CB ASN 29 -3.342 -9.361 0.949 1.00 1.00
+ATOM 471 HB1 ASN 29 -3.977 -9.753 0.173 1.00 0.00
+ATOM 472 HB2 ASN 29 -3.895 -9.306 1.874 1.00 0.00
+ATOM 473 CG ASN 29 -2.147 -10.296 1.125 1.00 1.00
+ATOM 474 OD1 ASN 29 -1.296 -10.087 1.966 1.00 1.00
+ATOM 475 ND2 ASN 29 -2.047 -11.340 0.347 1.00 1.00
+ATOM 476 HD21 ASN 29 -2.732 -11.511 -0.333 1.00 0.00
+ATOM 477 HD22 ASN 29 -1.289 -11.951 0.443 1.00 0.00
+ATOM 478 C ASN 29 -2.111 -8.078 -0.763 1.00 1.00
+ATOM 479 O ASN 29 -0.942 -8.236 -0.792 1.00 1.00
+ATOM 480 N GLY 30 -2.829 -7.953 -1.841 1.00 1.00
+ATOM 481 HN GLY 30 -3.799 -7.793 -1.787 1.00 0.00
+ATOM 482 CA GLY 30 -2.163 -8.055 -3.155 1.00 1.00
+ATOM 483 HA1 GLY 30 -2.886 -7.864 -3.935 1.00 0.00
+ATOM 484 HA2 GLY 30 -1.770 -9.055 -3.278 1.00 0.00
+ATOM 485 C GLY 30 -1.013 -7.042 -3.276 1.00 1.00
+ATOM 486 O GLY 30 0.172 -7.412 -3.216 1.00 1.00
+ATOM 487 N PHE 31 -1.353 -5.773 -3.391 1.00 1.00
+ATOM 488 HN PHE 31 -2.301 -5.492 -3.360 1.00 0.00
+ATOM 489 CA PHE 31 -0.258 -4.785 -3.533 1.00 1.00
+ATOM 490 HA PHE 31 0.247 -5.001 -4.471 1.00 0.00
+ATOM 491 CB PHE 31 -0.764 -3.302 -3.545 1.00 1.00
+ATOM 492 HB1 PHE 31 -0.863 -2.973 -4.547 1.00 0.00
+ATOM 493 HB2 PHE 31 -0.029 -2.690 -3.053 1.00 0.00
+ATOM 494 CG PHE 31 -2.076 -3.039 -2.858 1.00 1.00
+ATOM 495 CD1 PHE 31 -3.267 -3.186 -3.534 1.00 1.00
+ATOM 496 HD1 PHE 31 -3.289 -3.700 -4.483 1.00 0.00
+ATOM 497 CD2 PHE 31 -2.082 -2.393 -1.640 1.00 1.00
+ATOM 498 HD2 PHE 31 -1.165 -2.271 -1.097 1.00 0.00
+ATOM 499 CE1 PHE 31 -4.427 -2.678 -3.000 1.00 1.00
+ATOM 500 HE1 PHE 31 -5.349 -2.800 -3.520 1.00 0.00
+ATOM 501 CE2 PHE 31 -3.238 -1.896 -1.124 1.00 1.00
+ATOM 502 HE2 PHE 31 -3.230 -1.398 -0.198 1.00 0.00
+ATOM 503 CZ PHE 31 -4.399 -2.028 -1.786 1.00 1.00
+ATOM 504 HZ PHE 31 -5.298 -1.656 -1.343 1.00 0.00
+ATOM 505 C PHE 31 0.773 -4.897 -2.432 1.00 1.00
+ATOM 506 O PHE 31 1.942 -5.149 -2.673 1.00 1.00
+ATOM 507 N ILE 32 0.344 -4.746 -1.251 1.00 1.00
+ATOM 508 HN ILE 32 -0.605 -4.608 -1.078 1.00 0.00
+ATOM 509 CA ILE 32 1.310 -4.819 -0.162 1.00 1.00
+ATOM 510 HA ILE 32 2.084 -4.088 -0.379 1.00 0.00
+ATOM 511 CB ILE 32 0.626 -4.452 1.126 1.00 1.00
+ATOM 512 HB ILE 32 1.064 -5.019 1.940 1.00 0.00
+ATOM 513 CG1 ILE 32 -0.865 -4.752 1.027 1.00 1.00
+ATOM 514 HG11 ILE 32 -0.996 -5.740 0.644 1.00 0.00
+ATOM 515 HG12 ILE 32 -1.335 -4.051 0.366 1.00 0.00
+ATOM 516 CG2 ILE 32 0.840 -2.947 1.306 1.00 1.00
+ATOM 517 HG21 ILE 32 0.598 -2.438 0.383 1.00 0.00
+ATOM 518 HG22 ILE 32 1.874 -2.758 1.547 1.00 0.00
+ATOM 519 HG23 ILE 32 0.216 -2.575 2.091 1.00 0.00
+ATOM 520 CD1 ILE 32 -1.517 -4.646 2.399 1.00 1.00
+ATOM 521 HD11 ILE 32 -0.842 -4.993 3.162 1.00 0.00
+ATOM 522 HD12 ILE 32 -2.410 -5.242 2.422 1.00 0.00
+ATOM 523 HD13 ILE 32 -1.776 -3.623 2.588 1.00 0.00
+ATOM 524 C ILE 32 1.982 -6.170 -0.026 1.00 1.00
+ATOM 525 O ILE 32 3.148 -6.218 0.292 1.00 1.00
+ATOM 526 N GLN 33 1.279 -7.247 -0.267 1.00 1.00
+ATOM 527 HN GLN 33 0.348 -7.192 -0.532 1.00 0.00
+ATOM 528 CA GLN 33 1.976 -8.551 -0.119 1.00 1.00
+ATOM 529 HA GLN 33 2.164 -8.704 0.942 1.00 0.00
+ATOM 530 CB GLN 33 1.158 -9.717 -0.719 1.00 1.00
+ATOM 531 HB1 GLN 33 0.785 -9.441 -1.695 1.00 0.00
+ATOM 532 HB2 GLN 33 0.331 -9.956 -0.068 1.00 0.00
+ATOM 533 CG GLN 33 2.058 -10.953 -0.851 1.00 1.00
+ATOM 534 HG1 GLN 33 2.642 -11.077 0.050 1.00 0.00
+ATOM 535 HG2 GLN 33 2.722 -10.839 -1.694 1.00 0.00
+ATOM 536 CD GLN 33 1.186 -12.190 -1.064 1.00 1.00
+ATOM 537 OE1 GLN 33 0.550 -12.345 -2.087 1.00 1.00
+ATOM 538 NE2 GLN 33 1.131 -13.095 -0.127 1.00 1.00
+ATOM 539 HE21 GLN 33 1.644 -12.977 0.699 1.00 0.00
+ATOM 540 HE22 GLN 33 0.575 -13.893 -0.248 1.00 0.00
+ATOM 541 C GLN 33 3.292 -8.473 -0.831 1.00 1.00
+ATOM 542 O GLN 33 4.262 -9.081 -0.423 1.00 1.00
+ATOM 543 N SER 34 3.318 -7.718 -1.896 1.00 1.00
+ATOM 544 HN SER 34 2.496 -7.238 -2.215 1.00 0.00
+ATOM 545 CA SER 34 4.593 -7.600 -2.617 1.00 1.00
+ATOM 546 HA SER 34 5.064 -8.582 -2.662 1.00 0.00
+ATOM 547 CB SER 34 4.326 -7.054 -4.019 1.00 1.00
+ATOM 548 HB1 SER 34 4.633 -7.767 -4.770 1.00 0.00
+ATOM 549 HB2 SER 34 4.832 -6.114 -4.165 1.00 0.00
+ATOM 550 OG SER 34 2.917 -6.880 -4.056 1.00 1.00
+ATOM 551 HG SER 34 2.521 -7.717 -4.309 1.00 0.00
+ATOM 552 C SER 34 5.513 -6.643 -1.856 1.00 1.00
+ATOM 553 O SER 34 6.709 -6.824 -1.834 1.00 1.00
+ATOM 554 N LEU 35 4.926 -5.638 -1.229 1.00 1.00
+ATOM 555 HN LEU 35 3.959 -5.514 -1.283 1.00 0.00
+ATOM 556 CA LEU 35 5.740 -4.668 -0.465 1.00 1.00
+ATOM 557 HA LEU 35 6.411 -4.170 -1.148 1.00 0.00
+ATOM 558 CB LEU 35 4.772 -3.656 0.192 1.00 1.00
+ATOM 559 HB1 LEU 35 4.055 -4.179 0.777 1.00 0.00
+ATOM 560 HB2 LEU 35 4.266 -3.096 -0.577 1.00 0.00
+ATOM 561 CG LEU 35 5.540 -2.712 1.099 1.00 1.00
+ATOM 562 HG LEU 35 6.576 -2.776 0.865 1.00 0.00
+ATOM 563 CD1 LEU 35 5.306 -3.115 2.559 1.00 1.00
+ATOM 564 HD11 LEU 35 5.597 -4.141 2.709 1.00 0.00
+ATOM 565 HD12 LEU 35 4.258 -3.004 2.803 1.00 0.00
+ATOM 566 HD13 LEU 35 5.889 -2.481 3.210 1.00 0.00
+ATOM 567 CD2 LEU 35 5.031 -1.266 0.915 1.00 1.00
+ATOM 568 HD21 LEU 35 5.656 -0.588 1.475 1.00 0.00
+ATOM 569 HD22 LEU 35 4.016 -1.190 1.278 1.00 0.00
+ATOM 570 HD23 LEU 35 5.052 -0.986 -0.125 1.00 0.00
+ATOM 571 C LEU 35 6.567 -5.355 0.625 1.00 1.00
+ATOM 572 O LEU 35 7.691 -4.970 0.875 1.00 1.00
+ATOM 573 N LYS 36 6.008 -6.354 1.259 1.00 1.00
+ATOM 574 HN LYS 36 5.097 -6.638 1.038 1.00 0.00
+ATOM 575 CA LYS 36 6.784 -7.045 2.332 1.00 1.00
+ATOM 576 HA LYS 36 7.454 -6.319 2.786 1.00 0.00
+ATOM 577 CB LYS 36 5.817 -7.610 3.397 1.00 1.00
+ATOM 578 HB1 LYS 36 5.718 -6.895 4.196 1.00 0.00
+ATOM 579 HB2 LYS 36 6.229 -8.522 3.801 1.00 0.00
+ATOM 580 CG LYS 36 4.430 -7.907 2.784 1.00 1.00
+ATOM 581 HG1 LYS 36 3.982 -8.744 3.302 1.00 0.00
+ATOM 582 HG2 LYS 36 4.541 -8.168 1.742 1.00 0.00
+ATOM 583 CD LYS 36 3.513 -6.673 2.914 1.00 1.00
+ATOM 584 HD1 LYS 36 2.581 -6.866 2.408 1.00 0.00
+ATOM 585 HD2 LYS 36 3.989 -5.814 2.459 1.00 0.00
+ATOM 586 CE LYS 36 3.222 -6.383 4.397 1.00 1.00
+ATOM 587 HE1 LYS 36 3.838 -5.562 4.734 1.00 0.00
+ATOM 588 HE2 LYS 36 3.443 -7.256 4.992 1.00 0.00
+ATOM 589 NZ LYS 36 1.788 -6.022 4.580 1.00 1.00
+ATOM 590 HZ1 LYS 36 1.193 -6.848 4.367 1.00 0.00
+ATOM 591 HZ2 LYS 36 1.543 -5.243 3.937 1.00 0.00
+ATOM 592 HZ3 LYS 36 1.629 -5.723 5.563 1.00 0.00
+ATOM 593 C LYS 36 7.633 -8.194 1.781 1.00 1.00
+ATOM 594 O LYS 36 8.790 -8.330 2.132 1.00 1.00
+ATOM 595 N ASP 37 7.055 -9.001 0.933 1.00 1.00
+ATOM 596 HN ASP 37 6.122 -8.862 0.674 1.00 0.00
+ATOM 597 CA ASP 37 7.833 -10.140 0.367 1.00 1.00
+ATOM 598 HA ASP 37 8.514 -10.513 1.128 1.00 0.00
+ATOM 599 CB ASP 37 6.847 -11.232 -0.066 1.00 1.00
+ATOM 600 HB1 ASP 37 7.389 -12.078 -0.464 1.00 0.00
+ATOM 601 HB2 ASP 37 6.184 -10.846 -0.826 1.00 0.00
+ATOM 602 CG ASP 37 6.024 -11.682 1.142 1.00 1.00
+ATOM 603 OD1 ASP 37 5.766 -10.824 1.970 1.00 1.00
+ATOM 604 OD2 ASP 37 5.698 -12.859 1.167 1.00 1.00
+ATOM 605 C ASP 37 8.645 -9.708 -0.852 1.00 1.00
+ATOM 606 O ASP 37 9.464 -10.453 -1.349 1.00 1.00
+ATOM 607 N ASP 38 8.403 -8.517 -1.308 1.00 1.00
+ATOM 608 HN ASP 38 7.733 -7.949 -0.871 1.00 0.00
+ATOM 609 CA ASP 38 9.147 -8.019 -2.491 1.00 1.00
+ATOM 610 HA ASP 38 10.142 -8.451 -2.496 1.00 0.00
+ATOM 611 CB ASP 38 8.375 -8.442 -3.751 1.00 1.00
+ATOM 612 HB1 ASP 38 8.430 -7.662 -4.496 1.00 0.00
+ATOM 613 HB2 ASP 38 7.340 -8.629 -3.503 1.00 0.00
+ATOM 614 CG ASP 38 9.001 -9.721 -4.310 1.00 1.00
+ATOM 615 OD1 ASP 38 9.649 -9.603 -5.337 1.00 1.00
+ATOM 616 OD2 ASP 38 8.799 -10.744 -3.678 1.00 1.00
+ATOM 617 C ASP 38 9.229 -6.487 -2.453 1.00 1.00
+ATOM 618 O ASP 38 8.419 -5.811 -3.057 1.00 1.00
+ATOM 619 N PRO 39 10.203 -5.957 -1.725 1.00 1.00
+ATOM 620 CA PRO 39 10.363 -4.508 -1.618 1.00 1.00
+ATOM 621 HA PRO 39 9.444 -4.085 -1.245 1.00 0.00
+ATOM 622 CB PRO 39 11.508 -4.314 -0.595 1.00 1.00
+ATOM 623 HB1 PRO 39 11.160 -3.724 0.240 1.00 0.00
+ATOM 624 HB2 PRO 39 12.343 -3.820 -1.062 1.00 0.00
+ATOM 625 CG PRO 39 11.938 -5.724 -0.102 1.00 1.00
+ATOM 626 HG1 PRO 39 11.687 -5.843 0.943 1.00 0.00
+ATOM 627 HG2 PRO 39 13.001 -5.854 -0.237 1.00 0.00
+ATOM 628 CD PRO 39 11.172 -6.751 -0.943 1.00 1.00
+ATOM 629 HD1 PRO 39 11.853 -7.268 -1.604 1.00 0.00
+ATOM 630 HD2 PRO 39 10.653 -7.455 -0.309 1.00 0.00
+ATOM 631 C PRO 39 10.745 -3.854 -2.966 1.00 1.00
+ATOM 632 O PRO 39 11.449 -2.864 -2.996 1.00 1.00
+ATOM 633 N SER 40 10.263 -4.415 -4.051 1.00 1.00
+ATOM 634 HN SER 40 9.704 -5.205 -3.989 1.00 0.00
+ATOM 635 CA SER 40 10.591 -3.842 -5.388 1.00 1.00
+ATOM 636 HA SER 40 11.574 -3.378 -5.335 1.00 0.00
+ATOM 637 CB SER 40 10.601 -4.998 -6.396 1.00 1.00
+ATOM 638 HB1 SER 40 9.602 -5.353 -6.582 1.00 0.00
+ATOM 639 HB2 SER 40 11.226 -5.804 -6.042 1.00 0.00
+ATOM 640 OG SER 40 11.150 -4.433 -7.575 1.00 1.00
+ATOM 641 HG SER 40 11.846 -3.824 -7.316 1.00 0.00
+ATOM 642 C SER 40 9.568 -2.783 -5.847 1.00 1.00
+ATOM 643 O SER 40 9.811 -1.599 -5.732 1.00 1.00
+ATOM 644 N GLN 41 8.441 -3.233 -6.365 1.00 1.00
+ATOM 645 HN GLN 41 8.282 -4.195 -6.433 1.00 0.00
+ATOM 646 CA GLN 41 7.400 -2.264 -6.840 1.00 1.00
+ATOM 647 HA GLN 41 7.890 -1.438 -7.351 1.00 0.00
+ATOM 648 CB GLN 41 6.448 -3.014 -7.790 1.00 1.00
+ATOM 649 HB1 GLN 41 5.449 -2.612 -7.694 1.00 0.00
+ATOM 650 HB2 GLN 41 6.432 -4.062 -7.531 1.00 0.00
+ATOM 651 CG GLN 41 6.931 -2.852 -9.234 1.00 1.00
+ATOM 652 HG1 GLN 41 7.016 -1.804 -9.480 1.00 0.00
+ATOM 653 HG2 GLN 41 6.228 -3.319 -9.908 1.00 0.00
+ATOM 654 CD GLN 41 8.297 -3.523 -9.389 1.00 1.00
+ATOM 655 OE1 GLN 41 9.247 -3.187 -8.710 1.00 1.00
+ATOM 656 NE2 GLN 41 8.436 -4.478 -10.268 1.00 1.00
+ATOM 657 HE21 GLN 41 7.671 -4.755 -10.816 1.00 0.00
+ATOM 658 HE22 GLN 41 9.305 -4.917 -10.382 1.00 0.00
+ATOM 659 C GLN 41 6.583 -1.714 -5.673 1.00 1.00
+ATOM 660 O GLN 41 5.580 -1.055 -5.860 1.00 1.00
+ATOM 661 N SER 42 7.040 -1.994 -4.501 1.00 1.00
+ATOM 662 HN SER 42 7.858 -2.526 -4.414 1.00 0.00
+ATOM 663 CA SER 42 6.338 -1.522 -3.281 1.00 1.00
+ATOM 664 HA SER 42 5.454 -2.122 -3.117 1.00 0.00
+ATOM 665 CB SER 42 7.308 -1.693 -2.151 1.00 1.00
+ATOM 666 HB1 SER 42 6.802 -1.908 -1.241 1.00 0.00
+ATOM 667 HB2 SER 42 7.922 -0.813 -2.046 1.00 0.00
+ATOM 668 OG SER 42 8.080 -2.803 -2.568 1.00 1.00
+ATOM 669 HG SER 42 7.806 -3.566 -2.054 1.00 0.00
+ATOM 670 C SER 42 5.951 -0.049 -3.347 1.00 1.00
+ATOM 671 O SER 42 4.928 0.351 -2.829 1.00 1.00
+ATOM 672 N ALA 43 6.780 0.736 -3.955 1.00 1.00
+ATOM 673 HN ALA 43 7.607 0.381 -4.345 1.00 0.00
+ATOM 674 CA ALA 43 6.463 2.177 -4.048 1.00 1.00
+ATOM 675 HA ALA 43 6.213 2.540 -3.063 1.00 0.00
+ATOM 676 CB ALA 43 7.701 2.889 -4.599 1.00 1.00
+ATOM 677 HB1 ALA 43 8.522 2.779 -3.902 1.00 0.00
+ATOM 678 HB2 ALA 43 7.490 3.935 -4.740 1.00 0.00
+ATOM 679 HB3 ALA 43 7.982 2.449 -5.544 1.00 0.00
+ATOM 680 C ALA 43 5.279 2.414 -4.977 1.00 1.00
+ATOM 681 O ALA 43 4.280 3.026 -4.604 1.00 1.00
+ATOM 682 N ASN 44 5.397 1.939 -6.164 1.00 1.00
+ATOM 683 HN ASN 44 6.206 1.458 -6.433 1.00 0.00
+ATOM 684 CA ASN 44 4.293 2.127 -7.101 1.00 1.00
+ATOM 685 HA ASN 44 4.146 3.194 -7.268 1.00 0.00
+ATOM 686 CB ASN 44 4.667 1.416 -8.394 1.00 1.00
+ATOM 687 HB1 ASN 44 5.384 0.638 -8.178 1.00 0.00
+ATOM 688 HB2 ASN 44 5.115 2.129 -9.076 1.00 0.00
+ATOM 689 CG ASN 44 3.418 0.806 -9.034 1.00 1.00
+ATOM 690 OD1 ASN 44 2.415 1.467 -9.221 1.00 1.00
+ATOM 691 ND2 ASN 44 3.437 -0.452 -9.384 1.00 1.00
+ATOM 692 HD21 ASN 44 4.242 -0.989 -9.236 1.00 0.00
+ATOM 693 HD22 ASN 44 2.645 -0.858 -9.795 1.00 0.00
+ATOM 694 C ASN 44 3.020 1.536 -6.497 1.00 1.00
+ATOM 695 O ASN 44 1.937 2.046 -6.700 1.00 1.00
+ATOM 696 N LEU 45 3.181 0.463 -5.752 1.00 1.00
+ATOM 697 HN LEU 45 4.069 0.070 -5.633 1.00 0.00
+ATOM 698 CA LEU 45 2.007 -0.171 -5.109 1.00 1.00
+ATOM 699 HA LEU 45 1.306 -0.513 -5.859 1.00 0.00
+ATOM 700 CB LEU 45 2.514 -1.325 -4.217 1.00 1.00
+ATOM 701 HB1 LEU 45 1.907 -1.378 -3.324 1.00 0.00
+ATOM 702 HB2 LEU 45 3.527 -1.141 -3.930 1.00 0.00
+ATOM 703 CG LEU 45 2.436 -2.667 -4.948 1.00 1.00
+ATOM 704 HG LEU 45 1.456 -3.060 -4.834 1.00 0.00
+ATOM 705 CD1 LEU 45 2.780 -2.538 -6.442 1.00 1.00
+ATOM 706 HD11 LEU 45 3.254 -3.449 -6.776 1.00 0.00
+ATOM 707 HD12 LEU 45 3.453 -1.719 -6.600 1.00 0.00
+ATOM 708 HD13 LEU 45 1.880 -2.383 -7.018 1.00 0.00
+ATOM 709 CD2 LEU 45 3.435 -3.620 -4.327 1.00 1.00
+ATOM 710 HD21 LEU 45 3.457 -3.485 -3.255 1.00 0.00
+ATOM 711 HD22 LEU 45 4.418 -3.431 -4.730 1.00 0.00
+ATOM 712 HD23 LEU 45 3.150 -4.624 -4.557 1.00 0.00
+ATOM 713 C LEU 45 1.327 0.853 -4.234 1.00 1.00
+ATOM 714 O LEU 45 0.121 0.994 -4.254 1.00 1.00
+ATOM 715 N LEU 46 2.119 1.551 -3.468 1.00 1.00
+ATOM 716 HN LEU 46 3.085 1.398 -3.470 1.00 0.00
+ATOM 717 CA LEU 46 1.562 2.567 -2.599 1.00 1.00
+ATOM 718 HA LEU 46 1.059 2.105 -1.763 1.00 0.00
+ATOM 719 CB LEU 46 2.743 3.446 -2.148 1.00 1.00
+ATOM 720 HB1 LEU 46 2.708 4.391 -2.660 1.00 0.00
+ATOM 721 HB2 LEU 46 3.666 2.952 -2.397 1.00 0.00
+ATOM 722 CG LEU 46 2.736 3.696 -0.657 1.00 1.00
+ATOM 723 HG LEU 46 3.438 4.463 -0.466 1.00 0.00
+ATOM 724 CD1 LEU 46 1.352 4.158 -0.168 1.00 1.00
+ATOM 725 HD11 LEU 46 0.687 4.303 -0.991 1.00 0.00
+ATOM 726 HD12 LEU 46 1.458 5.095 0.351 1.00 0.00
+ATOM 727 HD13 LEU 46 0.936 3.425 0.501 1.00 0.00
+ATOM 728 CD2 LEU 46 3.181 2.425 0.088 1.00 1.00
+ATOM 729 HD21 LEU 46 4.232 2.251 -0.088 1.00 0.00
+ATOM 730 HD22 LEU 46 2.629 1.573 -0.259 1.00 0.00
+ATOM 731 HD23 LEU 46 3.018 2.549 1.146 1.00 0.00
+ATOM 732 C LEU 46 0.575 3.417 -3.376 1.00 1.00
+ATOM 733 O LEU 46 -0.565 3.549 -2.995 1.00 1.00
+ATOM 734 N ALA 47 1.024 3.962 -4.463 1.00 1.00
+ATOM 735 HN ALA 47 1.958 3.806 -4.754 1.00 0.00
+ATOM 736 CA ALA 47 0.108 4.814 -5.270 1.00 1.00
+ATOM 737 HA ALA 47 -0.129 5.710 -4.702 1.00 0.00
+ATOM 738 CB ALA 47 0.819 5.175 -6.580 1.00 1.00
+ATOM 739 HB1 ALA 47 0.146 5.723 -7.221 1.00 0.00
+ATOM 740 HB2 ALA 47 1.134 4.271 -7.085 1.00 0.00
+ATOM 741 HB3 ALA 47 1.684 5.784 -6.369 1.00 0.00
+ATOM 742 C ALA 47 -1.195 4.081 -5.610 1.00 1.00
+ATOM 743 O ALA 47 -2.274 4.491 -5.211 1.00 1.00
+ATOM 744 N GLU 48 -1.065 3.010 -6.336 1.00 1.00
+ATOM 745 HN GLU 48 -0.171 2.717 -6.620 1.00 0.00
+ATOM 746 CA GLU 48 -2.269 2.225 -6.731 1.00 1.00
+ATOM 747 HA GLU 48 -2.824 2.793 -7.474 1.00 0.00
+ATOM 748 CB GLU 48 -1.789 0.896 -7.327 1.00 1.00
+ATOM 749 HB1 GLU 48 -2.639 0.297 -7.613 1.00 0.00
+ATOM 750 HB2 GLU 48 -1.205 0.359 -6.595 1.00 0.00
+ATOM 751 CG GLU 48 -0.928 1.189 -8.559 1.00 1.00
+ATOM 752 HG1 GLU 48 0.080 0.839 -8.392 1.00 0.00
+ATOM 753 HG2 GLU 48 -0.909 2.252 -8.747 1.00 0.00
+ATOM 754 CD GLU 48 -1.518 0.472 -9.774 1.00 1.00
+ATOM 755 OE1 GLU 48 -2.405 1.060 -10.373 1.00 1.00
+ATOM 756 OE2 GLU 48 -1.050 -0.624 -10.035 1.00 1.00
+ATOM 757 C GLU 48 -3.200 1.927 -5.549 1.00 1.00
+ATOM 758 O GLU 48 -4.405 1.975 -5.691 1.00 1.00
+ATOM 759 N ALA 49 -2.639 1.627 -4.408 1.00 1.00
+ATOM 760 HN ALA 49 -1.662 1.602 -4.325 1.00 0.00
+ATOM 761 CA ALA 49 -3.508 1.323 -3.231 1.00 1.00
+ATOM 762 HA ALA 49 -4.150 0.479 -3.479 1.00 0.00
+ATOM 763 CB ALA 49 -2.617 0.987 -2.033 1.00 1.00
+ATOM 764 HB1 ALA 49 -3.234 0.724 -1.185 1.00 0.00
+ATOM 765 HB2 ALA 49 -2.014 1.843 -1.777 1.00 0.00
+ATOM 766 HB3 ALA 49 -1.975 0.156 -2.278 1.00 0.00
+ATOM 767 C ALA 49 -4.384 2.510 -2.856 1.00 1.00
+ATOM 768 O ALA 49 -5.597 2.414 -2.863 1.00 1.00
+ATOM 769 N LYS 50 -3.755 3.606 -2.524 1.00 1.00
+ATOM 770 HN LYS 50 -2.778 3.636 -2.532 1.00 0.00
+ATOM 771 CA LYS 50 -4.544 4.805 -2.143 1.00 1.00
+ATOM 772 HA LYS 50 -4.956 4.650 -1.150 1.00 0.00
+ATOM 773 CB LYS 50 -3.631 6.049 -2.178 1.00 1.00
+ATOM 774 HB1 LYS 50 -4.163 6.900 -1.774 1.00 0.00
+ATOM 775 HB2 LYS 50 -3.358 6.263 -3.200 1.00 0.00
+ATOM 776 CG LYS 50 -2.353 5.794 -1.350 1.00 1.00
+ATOM 777 HG1 LYS 50 -1.650 6.595 -1.525 1.00 0.00
+ATOM 778 HG2 LYS 50 -1.905 4.871 -1.652 1.00 0.00
+ATOM 779 CD LYS 50 -2.689 5.732 0.149 1.00 1.00
+ATOM 780 HD1 LYS 50 -3.732 5.949 0.304 1.00 0.00
+ATOM 781 HD2 LYS 50 -2.096 6.463 0.679 1.00 0.00
+ATOM 782 CE LYS 50 -2.366 4.327 0.688 1.00 1.00
+ATOM 783 HE1 LYS 50 -1.293 4.172 0.687 1.00 0.00
+ATOM 784 HE2 LYS 50 -2.828 3.574 0.062 1.00 0.00
+ATOM 785 NZ LYS 50 -2.881 4.181 2.080 1.00 1.00
+ATOM 786 HZ1 LYS 50 -3.219 5.103 2.422 1.00 0.00
+ATOM 787 HZ2 LYS 50 -2.119 3.839 2.698 1.00 0.00
+ATOM 788 HZ3 LYS 50 -3.667 3.499 2.089 1.00 0.00
+ATOM 789 C LYS 50 -5.695 5.004 -3.118 1.00 1.00
+ATOM 790 O LYS 50 -6.754 5.465 -2.745 1.00 1.00
+ATOM 791 N LYS 51 -5.464 4.655 -4.355 1.00 1.00
+ATOM 792 HN LYS 51 -4.580 4.303 -4.618 1.00 0.00
+ATOM 793 CA LYS 51 -6.543 4.809 -5.365 1.00 1.00
+ATOM 794 HA LYS 51 -6.954 5.815 -5.303 1.00 0.00
+ATOM 795 CB LYS 51 -5.946 4.533 -6.753 1.00 1.00
+ATOM 796 HB1 LYS 51 -6.390 3.640 -7.166 1.00 0.00
+ATOM 797 HB2 LYS 51 -4.881 4.388 -6.665 1.00 0.00
+ATOM 798 CG LYS 51 -6.229 5.721 -7.676 1.00 1.00
+ATOM 799 HG1 LYS 51 -5.805 6.620 -7.254 1.00 0.00
+ATOM 800 HG2 LYS 51 -7.296 5.850 -7.789 1.00 0.00
+ATOM 801 CD LYS 51 -5.596 5.446 -9.041 1.00 1.00
+ATOM 802 HD1 LYS 51 -6.033 4.556 -9.470 1.00 0.00
+ATOM 803 HD2 LYS 51 -4.532 5.298 -8.924 1.00 0.00
+ATOM 804 CE LYS 51 -5.851 6.638 -9.964 1.00 1.00
+ATOM 805 HE1 LYS 51 -4.909 7.037 -10.309 1.00 0.00
+ATOM 806 HE2 LYS 51 -6.384 7.407 -9.424 1.00 0.00
+ATOM 807 NZ LYS 51 -6.661 6.219 -11.139 1.00 1.00
+ATOM 808 HZ1 LYS 51 -6.416 5.242 -11.396 1.00 0.00
+ATOM 809 HZ2 LYS 51 -6.459 6.850 -11.941 1.00 0.00
+ATOM 810 HZ3 LYS 51 -7.671 6.272 -10.900 1.00 0.00
+ATOM 811 C LYS 51 -7.652 3.792 -5.100 1.00 1.00
+ATOM 812 O LYS 51 -8.821 4.132 -5.032 1.00 1.00
+ATOM 813 N LEU 52 -7.253 2.556 -4.952 1.00 1.00
+ATOM 814 HN LEU 52 -6.300 2.337 -5.015 1.00 0.00
+ATOM 815 CA LEU 52 -8.245 1.486 -4.688 1.00 1.00
+ATOM 816 HA LEU 52 -8.926 1.426 -5.534 1.00 0.00
+ATOM 817 CB LEU 52 -7.458 0.152 -4.521 1.00 1.00
+ATOM 818 HB1 LEU 52 -6.648 0.296 -3.820 1.00 0.00
+ATOM 819 HB2 LEU 52 -7.042 -0.125 -5.478 1.00 0.00
+ATOM 820 CG LEU 52 -8.393 -0.974 -4.012 1.00 1.00
+ATOM 821 HG LEU 52 -9.417 -0.734 -4.251 1.00 0.00
+ATOM 822 CD1 LEU 52 -8.023 -2.330 -4.646 1.00 1.00
+ATOM 823 HD11 LEU 52 -6.999 -2.326 -4.968 1.00 0.00
+ATOM 824 HD12 LEU 52 -8.659 -2.523 -5.489 1.00 0.00
+ATOM 825 HD13 LEU 52 -8.159 -3.121 -3.915 1.00 0.00
+ATOM 826 CD2 LEU 52 -8.234 -1.108 -2.506 1.00 1.00
+ATOM 827 HD21 LEU 52 -8.095 -0.144 -2.066 1.00 0.00
+ATOM 828 HD22 LEU 52 -7.379 -1.722 -2.276 1.00 0.00
+ATOM 829 HD23 LEU 52 -9.111 -1.564 -2.090 1.00 0.00
+ATOM 830 C LEU 52 -9.054 1.810 -3.419 1.00 1.00
+ATOM 831 O LEU 52 -10.074 1.207 -3.158 1.00 1.00
+ATOM 832 N ASN 53 -8.586 2.777 -2.660 1.00 1.00
+ATOM 833 HN ASN 53 -7.765 3.252 -2.910 1.00 0.00
+ATOM 834 CA ASN 53 -9.311 3.156 -1.416 1.00 1.00
+ATOM 835 HA ASN 53 -9.507 2.270 -0.834 1.00 0.00
+ATOM 836 CB ASN 53 -8.430 4.141 -0.638 1.00 1.00
+ATOM 837 HB1 ASN 53 -8.428 5.071 -1.145 1.00 0.00
+ATOM 838 HB2 ASN 53 -7.421 3.763 -0.576 1.00 0.00
+ATOM 839 CG ASN 53 -8.983 4.347 0.773 1.00 1.00
+ATOM 840 OD1 ASN 53 -8.478 5.138 1.544 1.00 1.00
+ATOM 841 ND2 ASN 53 -10.016 3.669 1.138 1.00 1.00
+ATOM 842 HD21 ASN 53 -10.420 3.052 0.511 1.00 0.00
+ATOM 843 HD22 ASN 53 -10.387 3.771 2.050 1.00 0.00
+ATOM 844 C ASN 53 -10.633 3.843 -1.749 1.00 1.00
+ATOM 845 O ASN 53 -11.694 3.342 -1.435 1.00 1.00
+ATOM 846 N ASP 54 -10.540 4.982 -2.381 1.00 1.00
+ATOM 847 HN ASP 54 -9.661 5.347 -2.612 1.00 0.00
+ATOM 848 CA ASP 54 -11.774 5.722 -2.745 1.00 1.00
+ATOM 849 HA ASP 54 -12.307 5.994 -1.837 1.00 0.00
+ATOM 850 CB ASP 54 -11.367 6.975 -3.535 1.00 1.00
+ATOM 851 HB1 ASP 54 -11.139 6.704 -4.555 1.00 0.00
+ATOM 852 HB2 ASP 54 -10.495 7.425 -3.083 1.00 0.00
+ATOM 853 CG ASP 54 -12.520 7.983 -3.525 1.00 1.00
+ATOM 854 OD1 ASP 54 -13.609 7.563 -3.879 1.00 1.00
+ATOM 855 OD2 ASP 54 -12.244 9.117 -3.168 1.00 1.00
+ATOM 856 C ASP 54 -12.684 4.872 -3.621 1.00 1.00
+ATOM 857 O ASP 54 -13.892 4.925 -3.501 1.00 1.00
+ATOM 858 N ALA 55 -12.089 4.098 -4.486 1.00 1.00
+ATOM 859 HN ALA 55 -11.108 4.081 -4.545 1.00 0.00
+ATOM 860 CA ALA 55 -12.910 3.242 -5.380 1.00 1.00
+ATOM 861 HA ALA 55 -13.466 3.881 -6.064 1.00 0.00
+ATOM 862 CB ALA 55 -11.969 2.312 -6.155 1.00 1.00
+ATOM 863 HB1 ALA 55 -10.947 2.520 -5.883 1.00 0.00
+ATOM 864 HB2 ALA 55 -12.092 2.471 -7.217 1.00 0.00
+ATOM 865 HB3 ALA 55 -12.196 1.282 -5.921 1.00 0.00
+ATOM 866 C ALA 55 -13.902 2.394 -4.583 1.00 1.00
+ATOM 867 O ALA 55 -14.737 1.720 -5.153 1.00 1.00
+END
--- /dev/null
+Test energii - 1bdd - pdbstart unres_pdb
+SEED=-3059743 energy pdbstart pdbref refstr rescale_mode=2 unres_pdb energy_dec
+WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 &
+CUTOFF=7.00000 WCORR4=0.00000
+prota_unres.pdb
+ 0
+ 0
--- /dev/null
+Test minimize cart - 1bdd - pdbstart
+SEED=-3059743 minimize pdbstart pdbref refstr rescale_mode=2 cart overlap &
+nosearchsc
+print_min_ini print_min_res print_min_stat MAXMIN=10000 MAXFUN=15000
+WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 &
+CUTOFF=7.00000 WCORR4=0.00000
+prota.pdb
+ 0
+ 0
--- /dev/null
+REMARK Test minimize cart - 1bdd - pdbs ENERGY -1.23871E+02
+HELIX 1 H1 GLN 2 LEU 11 1 9
+HELIX 2 H2 GLU 16 LEU 26 1 10
+HELIX 3 H3 PRO 30 ALA 46 1 16
+ATOM 1 CA GLN 1 -2.757 -0.811 2.840 0.000
+ATOM 2 CB GLN 1 -4.938 -0.116 1.268 0.000
+ATOM 3 CA GLN 2 -3.672 -4.127 4.398 0.000
+ATOM 4 CB GLN 2 -3.118 -5.783 6.077 0.000
+ATOM 5 CA ASN 3 -5.224 -2.011 7.157 0.000
+ATOM 6 CB ASN 3 -3.573 -1.485 8.167 0.000
+ATOM 7 CA ALA 4 -7.798 -1.156 4.451 0.000
+ATOM 8 CB ALA 4 -7.966 -0.552 3.998 0.000
+ATOM 9 CA PHE 5 -8.434 -4.919 4.503 0.000
+ATOM 10 CB PHE 5 -7.114 -7.496 5.252 0.000
+ATOM 11 CA TYR 6 -9.555 -4.313 8.094 0.000
+ATOM 12 CB TYR 6 -6.376 -4.738 9.070 0.000
+ATOM 13 CA GLU 7 -11.875 -1.672 6.594 0.000
+ATOM 14 CB GLU 7 -10.073 0.393 7.073 0.000
+ATOM 15 CA ILE 8 -13.162 -4.508 4.374 0.000
+ATOM 16 CB ILE 8 -12.113 -5.539 3.161 0.000
+ATOM 17 CA LEU 9 -13.802 -6.405 7.659 0.000
+ATOM 18 CB LEU 9 -11.933 -7.308 7.924 0.000
+ATOM 19 CA HIS 10 -15.869 -3.341 8.632 0.000
+ATOM 20 CB HIS 10 -13.244 -2.769 9.123 0.000
+ATOM 21 CA LEU 11 -17.718 -3.337 5.287 0.000
+ATOM 22 CB LEU 11 -17.456 -2.679 3.322 0.000
+ATOM 23 CA PRO 12 -21.055 -4.502 6.738 0.000
+ATOM 24 CB PRO 12 -20.685 -3.550 7.726 0.000
+ATOM 25 CA ASN 13 -22.947 -4.677 3.496 0.000
+ATOM 26 CB ASN 13 -21.970 -3.646 2.074 0.000
+ATOM 27 CA LEU 14 -20.634 -7.368 2.045 0.000
+ATOM 28 CB LEU 14 -18.630 -6.942 1.655 0.000
+ATOM 29 CA ASN 15 -20.130 -11.001 1.119 0.000
+ATOM 30 CB ASN 15 -19.730 -10.565 -0.801 0.000
+ATOM 31 CA GLU 16 -17.855 -11.450 4.182 0.000
+ATOM 32 CB GLU 16 -16.688 -10.491 6.521 0.000
+ATOM 33 CA GLU 17 -16.954 -14.795 2.630 0.000
+ATOM 34 CB GLU 17 -18.975 -16.364 3.726 0.000
+ATOM 35 CA GLN 18 -15.845 -12.775 -0.418 0.000
+ATOM 36 CB GLN 18 -16.198 -11.302 -2.745 0.000
+ATOM 37 CA ARG 19 -13.707 -10.645 1.912 0.000
+ATOM 38 CB ARG 19 -15.119 -8.314 3.987 0.000
+ATOM 39 CA ASN 20 -12.261 -13.936 3.187 0.000
+ATOM 40 CB ASN 20 -12.897 -13.941 5.089 0.000
+ATOM 41 CA GLY 21 -11.084 -14.918 -0.267 0.000
+ATOM 42 CA PHE 22 -10.446 -11.372 -1.466 0.000
+ATOM 43 CB PHE 22 -12.583 -9.276 -1.315 0.000
+ATOM 44 CA ILE 23 -8.243 -11.084 1.611 0.000
+ATOM 45 CB ILE 23 -9.604 -10.692 2.886 0.000
+ATOM 46 CA GLN 24 -6.410 -14.155 0.283 0.000
+ATOM 47 CB GLN 24 -8.022 -15.580 2.036 0.000
+ATOM 48 CA SER 25 -5.965 -12.064 -2.894 0.000
+ATOM 49 CB SER 25 -7.160 -11.909 -3.403 0.000
+ATOM 50 CA LEU 26 -4.070 -9.853 -0.369 0.000
+ATOM 51 CB LEU 26 -3.553 -9.208 1.538 0.000
+ATOM 52 CA LYS 27 -1.338 -12.410 -1.187 0.000
+ATOM 53 CB LYS 27 -2.318 -13.974 0.786 0.000
+ATOM 54 CA ASP 28 -1.412 -10.739 -4.654 0.000
+ATOM 55 CB ASP 28 -3.316 -10.054 -4.446 0.000
+ATOM 56 CA ASP 29 1.177 -8.185 -3.533 0.000
+ATOM 57 CB ASP 29 1.379 -6.549 -4.715 0.000
+ATOM 58 CA PRO 30 -0.357 -6.263 -0.625 0.000
+ATOM 59 CB PRO 30 0.694 -6.876 0.110 0.000
+ATOM 60 CA SER 31 -0.779 -3.493 -3.108 0.000
+ATOM 61 CB SER 31 0.299 -2.876 -3.518 0.000
+ATOM 62 CA GLN 32 -3.248 -5.830 -4.871 0.000
+ATOM 63 CB GLN 32 -2.195 -6.000 -7.433 0.000
+ATOM 64 CA SER 33 -5.010 -5.848 -1.449 0.000
+ATOM 65 CB SER 33 -4.173 -5.416 -0.535 0.000
+ATOM 66 CA ALA 34 -5.440 -2.120 -2.127 0.000
+ATOM 67 CB ALA 34 -4.771 -1.975 -2.500 0.000
+ATOM 68 CA ASN 35 -7.302 -3.137 -5.274 0.000
+ATOM 69 CB ASN 35 -6.482 -4.758 -6.122 0.000
+ATOM 70 CA LEU 36 -9.300 -5.644 -3.251 0.000
+ATOM 71 CB LEU 36 -8.257 -7.227 -2.387 0.000
+ATOM 72 CA LEU 37 -10.006 -2.852 -0.765 0.000
+ATOM 73 CB LEU 37 -8.426 -3.302 0.516 0.000
+ATOM 74 CA ALA 38 -11.324 -0.910 -3.738 0.000
+ATOM 75 CB ALA 38 -10.853 -1.141 -4.313 0.000
+ATOM 76 CA GLU 39 -13.570 -3.901 -4.429 0.000
+ATOM 77 CB GLU 39 -12.782 -6.155 -4.844 0.000
+ATOM 78 CA ALA 40 -14.677 -3.725 -0.801 0.000
+ATOM 79 CB ALA 40 -14.043 -3.547 -0.389 0.000
+ATOM 80 CA LYS 41 -15.353 -0.016 -1.314 0.000
+ATOM 81 CB LYS 41 -12.486 0.776 -0.531 0.000
+ATOM 82 CA LYS 42 -17.370 -1.016 -4.416 0.000
+ATOM 83 CB LYS 42 -14.988 -1.973 -6.108 0.000
+ATOM 84 CA LEU 43 -19.163 -3.419 -2.048 0.000
+ATOM 85 CB LEU 43 -18.377 -5.240 -2.683 0.000
+ATOM 86 CA ASN 44 -20.078 -0.235 -0.109 0.000
+ATOM 87 CB ASN 44 -20.126 0.754 1.635 0.000
+ATOM 88 CA ASP 45 -22.053 0.637 -3.278 0.000
+ATOM 89 CB ASP 45 -22.695 1.661 -4.907 0.000
+ATOM 90 CA ALA 46 -24.070 -2.579 -2.844 0.000
+ATOM 91 CB ALA 46 -23.537 -2.984 -2.444 0.000
+TER
+CONECT 1 3 2
+CONECT 3 5 4
+CONECT 5 7 6
+CONECT 7 9 8
+CONECT 9 11 10
+CONECT 11 13 12
+CONECT 13 15 14
+CONECT 15 17 16
+CONECT 17 19 18
+CONECT 19 21 20
+CONECT 21 23 22
+CONECT 23 25 24
+CONECT 25 27 26
+CONECT 27 29 28
+CONECT 29 31 30
+CONECT 31 33 32
+CONECT 33 35 34
+CONECT 35 37 36
+CONECT 37 39 38
+CONECT 39 41 40
+CONECT 41 42
+CONECT 42 44 43
+CONECT 44 46 45
+CONECT 46 48 47
+CONECT 48 50 49
+CONECT 50 52 51
+CONECT 52 54 53
+CONECT 54 56 55
+CONECT 56 58 57
+CONECT 58 60 59
+CONECT 60 62 61
+CONECT 62 64 63
+CONECT 64 66 65
+CONECT 66 68 67
+CONECT 68 70 69
+CONECT 70 72 71
+CONECT 72 74 73
+CONECT 74 76 75
+CONECT 76 78 77
+CONECT 78 80 79
+CONECT 80 82 81
+CONECT 82 84 83
+CONECT 84 86 85
+CONECT 86 88 87
+CONECT 88 90 89
+CONECT 90 91
+ENDMDL
--- /dev/null
+#!/bin/bash
+#
+# Writen by Dawid Jagieła and Adam Sieradzan
+# and Cezary Czaplewski
+#
+#
+#----------------------------------------
+# variables
+
+if [[ "$2" =~ "MPI" ]]; then
+ file=$1.out_GB000
+ file_stat=$1_GB000.stat
+else
+ file=$1.out_GB # Output file to search energy value from
+ file_stat=$1_GB.stat
+fi
+
+if [ "$1" == "prota_ENE" ]; then
+ extremediff="10000.0" # extreme energy difference, comething went terribly wrong
+ expectenergy="145.1742" # - expected total energy
+ cutoffdiff="0.01" # energy cutoff variation - more then this rises warning
+elif [ "$1" == "prota_MIN_CART" ]; then
+ extremediff="10.0" # extreme energy difference, comething went terribly wrong
+ expectenergy="154.9622" # - expected total energy
+ cutoffdiff="0.1" # energy cutoff variation - more then this rises warning
+
+ sumsl_return=`grep SUMSL $file|awk '{print $4}'`
+ echo 'SUMSL return code' $sumsl_return
+ if [ "$sumsl_return" != "4" ]; then
+ echo 'ERROR = SUMSL return code' $sumsl_return 'is not 4'
+ exit 1
+ fi
+elif [ "$1" == "1l2y_MIN_INT" ]; then
+ extremediff="10.0" # extreme energy difference, comething went terribly wrong
+ expectenergy="-47.88137" # expected total energy
+ cutoffdiff="0.1" # energy cutoff variation - more then this rises warning
+
+ sumsl_return=`grep SUMSL $file|awk '{print $4}'`
+ echo 'SUMSL return code' $sumsl_return
+ if [ "$sumsl_return" != "4" ]; then
+ echo 'ERROR = SUMSL return code' $sumsl_return 'is not 4'
+ exit 1
+ fi
+elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
+ extremediff="10.0" # extreme energy difference, comething went terribly wrong
+ expectenergy="5.258893" # expected total energy
+#
+# something wrong with REGULAR and sometimes gives code 8 and different energy
+# for now 8 is only warning and cutoffdiff is large
+#
+ cutoffdiff="6.0" # energy cutoff variation - more then this rises warning
+
+ sumsl_return=`grep "SUMSL return code:" $file|awk '{print $4}'`
+ echo 'SUMSL return code' $sumsl_return
+ if [ "$sumsl_return" != "4" ]; then
+ echo 'WARNING = SUMSL return code' $sumsl_return 'is not 4'
+ fi
+
+elif [ "$1" == "1l2y_micro" ]; then
+ refe="74.2623"
+ stat=`awk '{if ( $1 != "#" ) {n++;a=a+$5;a2=a2+$5^2}}END{print a/n,sqrt((a2-a^2/n)/n)}' $file_stat`
+ array=(${stat// / })
+ echo 'average total energy ' ${array[0]}
+ echo 'standard deviation ' ${array[1]}
+ if [ `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then
+ echo 'difference ' `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference ave etot ${refe} greater than 5.0"
+ exit 1
+ elif [ `echo "a=${array[1]};a>0.15"|bc -l` != "0" ]; then
+ echo 'standard deviation greater than 0.15'
+ exit 1
+ else
+ exit 0
+ fi
+elif [ "$1" == "1L2Y_L" ] || [ "$1" == "1L2Y_NH" ]; then
+ if [ ! -s $file_stat ]; then
+ echo 'FATAL error - stat file empty'
+ exit 2
+ fi
+ chi2=`./matplotlib_fit_hist.py $file_stat 111`
+ echo 'Chi2 for fitting theoretical temperature distribution ' ${chi2}
+ echo "<DartMeasurementFile name=\"Temperature distribution $1\" type=\"image/png\">`pwd`/${file_stat}.png</DartMeasurementFile>"
+
+ if [ `echo "a=${chi2};a>0.001"|bc -l` != "0" ]; then
+ echo 'chi2 greater than 0.001'
+ exit 1
+ else
+ exit 0
+ fi
+elif [ "$1" == "1L2Y_B" ]; then
+ if [ ! -s $file_stat ]; then
+ echo 'FATAL error - stat file empty'
+ exit 2
+ fi
+ chi2=`./matplotlib_fit_hist.py $file_stat 111`
+ echo 'Chi2 for fitting theoretical temperature distribution ' ${chi2}
+ echo "<DartMeasurementFile name=\"Temperature distribution $1\" type=\"image/png\">`pwd`/${file_stat}.png</DartMeasurementFile>"
+
+ if [ `echo "a=${chi2};a>0.01"|bc -l` != "0" ]; then
+ echo 'chi2 greater than 0.01'
+ exit 1
+ else
+ exit 0
+ fi
+
+
+elif [ "$1" == "1L2Y_remd" ]; then
+ rm -rf remd_all.stat
+ tail -q -n +1000 1L2Y_remd*.stat >remd_all.stat
+ if [ ! -s remd_all.stat ]; then
+ echo 'FATAL error - stat files empty'
+ exit 2
+ fi
+ ./matplotlib_hist.py
+
+ echo "<DartMeasurementFile name=\"Histograms $1\" type=\"image/png\">`pwd`/1L2Y_remd_ene_hist.png</DartMeasurementFile>"
+ echo "<DartMeasurementFile name=\"Energy $1\" type=\"image/png\">`pwd`/1L2Y_remd_Tene.png</DartMeasurementFile>"
+ grep ACC 1L2Y_remd.out_GB000 |tail -7
+ exchange=`grep ACC 1L2Y_remd.out_GB000 |tail -7|awk '{a=a+$4}END{print a/NR}'`
+ echo "average exchange = ${exchange}"
+ if [ `echo "a=${exchange};a<0.2"|bc -l` != "0" ]; then
+ echo 'ERROR average exchange smaller than 0.2'
+ exit 1
+ else
+ exit 0
+ fi
+
+elif [ "$1" == "1DKZcut-ber" ]; then
+ chi2=`./matplotlib_fit_hist.py $file_stat 519`
+ echo 'Chi2 for fitting theoretical temperature distribution ' ${chi2}
+ echo "<DartMeasurementFile name=\"Temperature distribution $1\" type=\"image/png\">`pwd`/${file_stat}.png</DartMeasurementFile>"
+
+ if [ `echo "a=${chi2};a>0.01"|bc -l` != "0" ]; then
+ echo 'chi2 greater than 0.01'
+ exit 1
+ else
+ exit 0
+ fi
+
+elif [ "$1" == "1DKZcut-lang" ]; then
+ chi2=`./matplotlib_fit_hist.py $file_stat 519`
+ echo 'Chi2 for fitting theoretical temperature distribution ' ${chi2}
+ echo "<DartMeasurementFile name=\"Temperature distribution $1\" type=\"image/png\">`pwd`/${file_stat}.png</DartMeasurementFile>"
+
+ if [ `echo "a=${chi2};a>0.001"|bc -l` != "0" ]; then
+ echo 'chi2 greater than 0.001'
+ exit 1
+ else
+ exit 0
+ fi
+
+elif [ "$1" == "1DKZcut-min" ]; then
+ extremediff="10.0" # extreme energy difference, comething went terribly wrong
+ expectenergy="332.1213" # - expected total energy
+ cutoffdiff="3.0" # energy cutoff variation - more then this rises warning
+
+ sumsl_return=`grep SUMSL $file|awk '{print $4}'`
+ echo 'SUMSL return code' $sumsl_return
+ if [ "$sumsl_return" != "4" ]; then
+ echo 'ERROR = SUMSL return code' $sumsl_return 'is not 4'
+ echo 'but not failing this test, it is known problem with esccor'
+# exit 1
+ fi
+
+elif [ "$1" == "1DKZcut-ene" ]; then
+ extremediff="10000.0" # extreme energy difference, comething went terribly wrong
+ expectenergy="-452.4430" # - expected total energy
+ cutoffdiff="0.01" # energy cutoff variation - more then this rises warning
+
+elif [ "$1" == "1DKZcut-micro" ]; then
+ refe="-173.573"
+ stat=`awk '{if ( $1 != "#" ) {n++;a=a+$5;a2=a2+$5^2}}END{print a/n,sqrt((a2-a^2/n)/n)}' $file_stat`
+ array=(${stat// / })
+ echo 'average total energy ' ${array[0]}
+ echo 'standard deviation ' ${array[1]}
+ if [ `echo "a=${array[0]}-(${refe});if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then
+ echo 'difference ' `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference ave etot ${refe} greater than 5.0"
+ exit 1
+ elif [ `echo "a=${array[1]};a>0.005"|bc -l` != "0" ]; then
+ echo 'standard deviation greater than 0.005'
+ exit 1
+ else
+ exit 0
+ fi
+
+elif [ "$1" == "1ei0_min" ]; then
+ extremediff="10.0" # extreme energy difference, comething went terribly wrong
+ expectenergy="151.3218" # - expected total energy
+ cutoffdiff="6.0" # energy cutoff variation - more then this rises warning
+
+ refe="134.8382"
+ startene=`grep ETOT $file|head -1| awk '{print $2*1.0}'`
+ echo "initial energy=${startene} reference=${refe}"
+ if [ `echo "a=${startene}-(${refe});if(0>a)a*=-1;a>0.01"|bc -l` != "0" ]; then
+ echo 'difference ' `echo "a=${startene}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference etot ${refe} greater than 0.01"
+ exit 1
+ fi
+
+ sumsl_return=`grep SUMSL $file|awk '{print $4}'`
+ echo 'SUMSL return code' $sumsl_return
+ if [ "$sumsl_return" != "4" ]; then
+ echo 'ERROR = SUMSL return code' $sumsl_return 'is not 4'
+ echo 'but not failing this test, it is known problem with dissulfides'
+# exit 1
+ fi
+
+
+else
+ exit 1
+fi
+
+
+
+function floating(){
+ echo $1 | sed -e 's/[eE]+/*10^/'
+}
+
+#---------------------------------------------------------------------------
+# MAIN CODE
+#---------------------------------------------------------------------------
+
+# Check if file exist
+if [ ! -f $file ]; then
+ echo "CRITICAL: out file do not exist"
+ exit 2
+fi
+
+# Check if energy value is not a number
+grepene=`grep ETOT $file|tail -1| awk '{print $2}'`
+if [[ $grepene == "NaN" ]]; then
+ echo "CRITICAL: energy is NaN"
+ exit 2
+fi
+
+# Check if energy value is extremely different from expected
+blaene=`floating $grepene`
+myene=`echo $blaene |bc`
+diff=`echo $myene"+("$expectenergy")"|bc`
+absdiff=`echo $diff| sed 's/-//'`
+
+true1=`echo "$absdiff >= $extremediff"|bc`
+if [ $true1 -eq 1 ]; then
+ echo "CRITICAL: energy is loo large $absdiff, ene= $myene"
+ exit 2
+fi
+
+# Check if Energy value is as expected
+true2=`echo "$absdiff<=$cutoffdiff"|bc`
+if [ $true2 -eq 1 ]; then
+ echo "OK: absdiff= $absdiff, ene= $myene"
+ exit 0
+else
+ echo "WARNING: energy is somewhat different $absdiff, ene= $myene"
+ exit 1
+fi
+
--- /dev/null
+#!/bin/bash
+
+if [ "$1" == "1L2Y_wham" ]; then
+ file=1L2Y_wham.thermal
+else
+ exit 1
+fi
+
+# Check if file exist
+if [ ! -f $file ]; then
+ echo "CRITICAL: out $file do not exist"
+ exit 2
+fi
+
+error=0
+max=`awk '{print $1,$7*1}' $file | sort -n -k 2 | awk 'END{print $1}'`
+echo 'T of max Cv(T) ' $max
+rms=`awk '{if ($1<260) {a=a+$5;n++}}END{print a/n}' $file`
+echo 'average rms for T<260 ' $rms
+
+ if [ `grep differs 1L2Y_wham.out* |wc -l` != "0" ]; then
+ echo 'ERROR: energy differs remarkably from the value read in'
+ echo 'first 10 warnings'
+ grep differs 1L2Y_wham.out*|head -10
+ error=1
+ fi
+
+ if [ `echo "a=$max-316;if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
+ echo 'ERROR wrong T max of Cv(T) by more than 10 K'
+ error=1
+ fi
+
+ if [ `echo "a=$rms-3.0;if(0>a)a*=-1;a>0.2"|bc -l` != "0" ]; then
+ echo 'ERROR wrong average rms for T<260 by more than 0.2'
+ error=1
+ fi
+
+ if [ "$error" != "0" ];then
+ exit 1
+ fi
+
\ No newline at end of file
#.F.o:
# ${FC} ${FFLAGS} ${CPPFLAGS} ${FFLAGS} $*.F
#UNRES_FILE= ../../UNRESS/unres_f90/source/unres_MD-M
-UNRES_FILE= ../unres_MD-M
-UNRES_DATA_FILE= ../unres_MD-M/data
+UNRES_FILE= ../unres
+UNRES_DATA_FILE= ../unres/data
WHAM_FILE= ../wham
data = clust_data.o
--- /dev/null
+ logical function isnan(a)
+ logical isnand
+ double precision a
+ isnan=isnand(a)
+ return
+ end
+
\ No newline at end of file
--- /dev/null
+#
+# CMake project file for UNRES
+#
+
+enable_language (Fortran)
+
+#================================
+# Set source file lists for different compilation flags
+#================================
+set(UNRES_MD_SRC0
+ data/names.f90
+ data/io_units.f90
+ data/calc_data.f90
+ data/compare_data.f90
+ data/control_data.f90
+ data/CSA_data.f90
+ data/energy_data.f90
+ data/geometry_data.f90
+ data/map_data.f90
+ data/MCM_data.f90
+ data/MD_data.f90
+ data/MPI_data.f90
+ data/REMD_data.f90
+ data/comm_local.f90
+ prng_32.f90
+ math.f90
+ random.f90
+ geometry.f90
+ io_base.f90
+ energy.f90
+ check_bond.f90
+ control.f90
+ MPI.f90
+ regularize.f90
+ compare.f90
+ map.f90
+ muca_md.f90
+ MCM_MD.f90
+ io.f90
+ MREMD.f90
+ CSA.f90
+ unres.f90
+ MD.f90
+ REMD.f90
+)
+
+set(UNRES_MD_SRC1
+ data/minim_data.f90
+)
+
+set(UNRES_MD_SRC2
+ minim.f90
+ md_calc.f90
+)
+
+set(UNRES_MD_SRC3
+ io_config.f90
+)
+
+
+#================================================
+# Set compiler flags for different sourcefiles
+#================================================
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+ set (CMAKE_Fortran_FLAGS_RELEASE " ")
+ set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g ")
+ set(FFLAGS0 "-fpp -c -O3 -ip " )
+ set(FFLAGS1 "-fpp -c -O " )
+ set(FFLAGS2 "-fpp -c -g -CA -CB ")
+ set(FFLAGS3 "-fpp -c -g -O0 " )
+elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+ set(FFLAGS0 "-std=legacy -I. " )
+ set(FFLAGS1 "-std=legacy -g -I. " )
+ set(FFLAGS2 "-std=legacy -I. ")
+ set(FFLAGS3 "-std=legacy -I. " )
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+
+# Add MPI compiler flags
+if(UNRES_WITH_MPI)
+ set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
+ set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
+ set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
+ set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
+endif(UNRES_WITH_MPI)
+
+set_property(SOURCE ${UNRES_MD_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
+set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
+set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
+
+#=========================================
+# Settings for GAB force field
+#=========================================
+if(UNRES_MD_FF STREQUAL "GAB" )
+ # set preprocesor flags
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
+
+#=========================================
+# Settings for E0LL2Y force field
+#=========================================
+elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
+ # set preprocesor flags
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+
+#=========================================
+# Settings for 4P force field
+#=========================================
+elseif(UNRES_MD_FF STREQUAL "4P")
+ set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
+endif(UNRES_MD_FF STREQUAL "GAB")
+
+#=========================================
+# System specific flags
+#=========================================
+if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
+ set(CPPFLAGS "${CPPFLAGS} -DLINUX")
+endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
+
+#=========================================
+# Compiler specific flags
+#=========================================
+
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+ # Add ifort preprocessor flags
+ set(CPPFLAGS "${CPPFLAGS} -DPGI")
+elseif (Fortran_COMPILER_NAME STREQUAL "f95")
+ # Add new gfortran flags
+ set(CPPFLAGS "${CPPFLAGS} -DG77")
+elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+ # Add old gfortran flags
+ set(CPPFLAGS "${CPPFLAGS} -DG77")
+elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
+ set(CPPFLAGS "${CPPFLAGS} -DPGI")
+ FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+ list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+#=========================================
+# Add MPI preprocessor flags
+#=========================================
+if (UNRES_WITH_MPI)
+ set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
+endif(UNRES_WITH_MPI)
+
+#=========================================
+# Add 64-bit specific preprocessor flags
+#=========================================
+if (architektura STREQUAL "64")
+ set(CPPFLAGS "${CPPFLAGS} -DAMD64")
+endif (architektura STREQUAL "64")
+
+
+#========================================
+# Setting binary name
+#========================================
+if(UNRES_WITH_MPI)
+ # binary with mpi
+ set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
+else(UNRES_WITH_MPI)
+ # binary without mpi
+ set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
+endif(UNRES_WITH_MPI)
+
+#=========================================
+# cinfo.f90 workaround for cmake
+#=========================================
+# get the current date
+TODAY(DATE)
+# generate cinfo.f90
+
+set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90")
+FILE(WRITE ${CINFO}
+"! CMake generated file cinfo.f90
+ subroutine cinfo
+ use io_units
+ write(iout,*)'++++ Compile info ++++'
+ write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
+")
+
+CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
+CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
+CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
+CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
+CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
+CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
+CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
+
+FILE(APPEND ${CINFO}
+" write(iout,*)'++++ End of compile info ++++'
+ return
+ end ")
+
+# add include path
+set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 PROPERTY COMPILE_FLAGS "${FFLAGS} -I${CMAKE_CURRENT_SOURCE_DIR}")
+
+#=========================================
+# Set full unres MD sources
+#=========================================
+set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC1} ${UNRES_MD_SRC2} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 )
+set_property(SOURCE ${UNRES_MD_SRCS} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
+
+#=========================================
+# Build the binary
+#=========================================
+add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
+set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
+set_property(TARGET UNRES_BIN-MD PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
+
+
+#=========================================
+# Link libraries
+#=========================================
+# link MPI library (libmpich.a)
+
+if(UNRES_WITH_MPI)
+ target_link_libraries( UNRES_BIN-MD ${MPI_Fortran_LIBRARIES} )
+endif(UNRES_WITH_MPI)
+# link libxdrf.a
+#message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
+target_link_libraries( UNRES_BIN-MD xdrf )
+
+#=========================================
+# Install Path
+#=========================================
+install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX})
+
+#=========================================
+# TESTS
+#=========================================
+
+#-- Copy all the data files from the test directory into the source directory
+#SET(UNRES_TEST_FILES
+# ala10.inp
+# )
+
+#FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
+# SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
+# MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
+# ADD_CUSTOM_COMMAND (
+# TARGET ${UNRES_BIN}
+# POST_BUILD
+# COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
+# )
+#ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
+
+#=========================================
+# Generate data test files
+#=========================================
+# test_single_ala.sh
+#=========================================
+
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
+"#!/bin/sh
+export POT=GB
+export PREFIX=ala10
+#-----------------------------------------------------------------------------
+UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
+#-----------------------------------------------------------------------------
+DD=${CMAKE_SOURCE_DIR}/PARAM
+export BONDPAR=$DD/bond.parm
+export THETPAR=$DD/thetaml.5parm
+export ROTPAR=$DD/scgauss.parm
+export TORPAR=$DD/torsion_631Gdp.parm
+export TORDPAR=$DD/torsion_double_631Gdp.parm
+export ELEPAR=$DD/electr_631Gdp.parm
+export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
+export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
+export SCPPAR=$DD/scp.parm
+export SCCORPAR=$DD/sccor_pdb_shelly.dat
+export PATTERN=$DD/patterns.cart
+#-----------------------------------------------------------------------------
+$UNRES_BIN
+")
+
+#
+# File permissions workaround
+#
+FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+ FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+
+
+#=========================================
+# ala10.inp
+#=========================================
+
+file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
+"ala10 unblocked
+SEED=-1111333 MD ONE_LETTER rescale_mode=2
+nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
+reset_moment=1000 reset_vel=1000
+WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
+WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
+WVDWPP=0.11371 WHPB=1.00000 &
+CUTOFF=7.00000 WCORR4=0.00000
+12
+XAAAAAAAAAAX
+ 0
+ 0
+ 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
+ 90.0000 90.0000
+ 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
+ 180.0000
+ 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
+ 110.0000 110.0000
+ -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
+ -120.0000 -120.0000
+")
+
+if(UNRES_MD_FF STREQUAL "E0LL2Y")
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+ FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+ FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+ FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+
+
+#=========================================
+# test_prota_E0LL2Y.sh
+#=========================================
+
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
+"#!/bin/sh
+export POT=GB
+export FGPROCS=$2
+export PREFIX=$1
+#-----------------------------------------------------------------------------
+UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
+#-----------------------------------------------------------------------------
+DD=${CMAKE_SOURCE_DIR}/PARAM
+export BONDPAR=$DD/bond_AM1.parm
+export THETPAR=$DD/theta_abinitio.parm
+export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
+export TORPAR=$DD/torsion_631Gdp.parm
+export TORDPAR=$DD/torsion_double_631Gdp.parm
+export ELEPAR=$DD/electr_631Gdp.parm
+export SIDEPAR=$DD/scinter_$POT.parm
+export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
+export SCPPAR=$DD/scp.parm
+export SCCORPAR=$DD/sccor_am1_pawel.dat
+export THETPARPDB=$DD/thetaml.5parm
+export ROTPARPDB=$DD/scgauss.parm
+export PATTERN=$DD/patterns.cart
+#-----------------------------------------------------------------------------
+echo CTEST_FULL_OUTPUT
+$UNRES_BIN
+./prota_unres_energy_check.sh $1 ${UNRES_BIN}
+")
+
+#
+# File permissions workaround
+#
+FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+ FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+# MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
+ if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
+ MESSAGE (STATUS "LAM MPI library detected")
+ set (boot_lam "-boot")
+ else()
+ set (boot_lam "")
+ endif()
+
+ if (UNRES_SRUN)
+ set (np "-n")
+ set (mpiexec "srun")
+ elseif(UNRES_MPIRUN)
+ set (np "-np")
+ set (mpiexec "mpirun")
+ else()
+ set (np "-np")
+ set (mpiexec "mpiexec")
+ endif()
+
+
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
+"#!/bin/sh
+export POT=GB
+export FGPROCS=$2
+export PREFIX=$1
+#-----------------------------------------------------------------------------
+UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
+#-----------------------------------------------------------------------------
+DD=${CMAKE_SOURCE_DIR}/PARAM
+export BONDPAR=$DD/bond_AM1.parm
+export THETPAR=$DD/theta_abinitio.parm
+export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
+export TORPAR=$DD/torsion_631Gdp.parm
+export TORDPAR=$DD/torsion_double_631Gdp.parm
+export ELEPAR=$DD/electr_631Gdp.parm
+export SIDEPAR=$DD/scinter_$POT.parm
+export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
+export SCPPAR=$DD/scp.parm
+export SCCORPAR=$DD/sccor_am1_pawel.dat
+export THETPARPDB=$DD/thetaml.5parm
+export ROTPARPDB=$DD/scgauss.parm
+export PATTERN=$DD/patterns.cart
+#-----------------------------------------------------------------------------
+echo CTEST_FULL_OUTPUT
+${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
+./prota_unres_energy_check.sh $1 ${UNRES_BIN}
+")
+
+#
+# File permissions workaround
+#
+FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+ FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+
+endif(UNRES_MD_FF STREQUAL "E0LL2Y")
+
+
+
+# Add tests
+
+if(NOT UNRES_WITH_MPI)
+
+ if(UNRES_MD_FF STREQUAL "GAB")
+ add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
+ endif(UNRES_MD_FF STREQUAL "GAB")
+
+ if(UNRES_MD_FF STREQUAL "E0LL2Y")
+ add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
+ add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
+ add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
+ add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
+ add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
+ add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
+ add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
+ add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
+ add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 )
+ endif(UNRES_MD_FF STREQUAL "E0LL2Y")
+
+else(NOT UNRES_WITH_MPI)
+
+
+ if(UNRES_MD_FF STREQUAL "GAB")
+ add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
+ endif(UNRES_MD_FF STREQUAL "GAB")
+
+ if(UNRES_MD_FF STREQUAL "E0LL2Y")
+ add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
+ add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
+ add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
+ add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
+ add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
+ add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
+ add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
+ add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
+ add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
+ add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
+ add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
+ endif(UNRES_MD_FF STREQUAL "E0LL2Y")
+
+endif(NOT UNRES_WITH_MPI)
+
! DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-! 0 40376 49
+! 0 40376 53
subroutine cinfo
! include 'COMMON.IOUNITS'
use io_units
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 0.40376 build 49'
- write(iout,*)'compiled Fri Oct 14 14:36:02 2016'
- write(iout,*)'compiled by emilial@piasek4'
+ write(iout,*)'Version 0.40376 build 53'
+ write(iout,*)'compiled Wed Feb 15 06:17:07 2017'
+ write(iout,*)'compiled by czarek@piasek4'
write(iout,*)'OS name: Linux '
write(iout,*)'OS release: 3.2.0-111-generic '
write(iout,*)'OS version:',&
! Thread the sequence through a database of known structures
! implicit real*8 (a-h,o-z)
! include 'DIMENSIONS'
-#ifdef MPI
use MPI_data !include 'COMMON.INFO'
use MPI_
+#ifdef MPI
include 'mpif.h'
#endif
! include 'COMMON.CONTROL'
#EXE_FILE = ../bin/wham_F90_EL.exe
#UNRES_FILE= ../../UNRESS/unres_f90/source/unres_MD-M
-UNRES_FILE= ../unres_MD-M
-UNRES_DATA_FILE= ../unres_MD-M/data
+UNRES_FILE= ../unres
+UNRES_DATA_FILE= ../unres/data
data = wham_data.o w_compar_data.o w_comm_local.o
! DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-! 0 0 1254
+! 0 0 1255
subroutine cinfo
! include 'COMMON.IOUNITS'
use IO_UNITS
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 0.0 build 1254'
- write(iout,*)'compiled Fri Oct 14 14:37:13 2016'
- write(iout,*)'compiled by emilial@piasek4'
+ write(iout,*)'Version 0.0 build 1255'
+ write(iout,*)'compiled Wed Feb 15 06:18:23 2017'
+ write(iout,*)'compiled by czarek@piasek4'
write(iout,*)'OS name: Linux '
write(iout,*)'OS release: 3.2.0-111-generic '
write(iout,*)'OS version:',&
write(iout,*)'FFLAGS = -fpp -c ${DEB} #${OPT} #-I. -I./includ...'
write(iout,*)'FFLAGSE = -fpp -c ${DEB} #${OPT} #-I. -I./inclu...'
write(iout,*)'FFLAGS2 = -fpp -c -g -CA -CB #-O0'
- write(iout,*)'UNRES_FILE= ../unres_MD-M'
- write(iout,*)'UNRES_DATA_FILE= ../unres_MD-M/data'
+ write(iout,*)'UNRES_FILE= ../unres'
+ write(iout,*)'UNRES_DATA_FILE= ../unres/data'
write(iout,*)'data = wham_data.o w_compar_data.o w_comm_local.o'
write(iout,*)'data_unres = names.o io_units.o calc_data.o com...'
write(iout,*)'objects_unres = xdrf/*.o math.o geometry.o \\'
--- /dev/null
+#
+# CMake project file for UNRESPACK
+#
+
+# m4 macro processor
+add_custom_command(
+ OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/libxdrf.c
+ COMMAND m4
+ ARGS ${CMAKE_CURRENT_SOURCE_DIR}/underscore.m4 ${CMAKE_CURRENT_SOURCE_DIR}/libxdrf.m4 > ${CMAKE_CURRENT_BINARY_DIR}/libxdrf.c
+ VERBATIM
+)
+
+# add headers from current dir
+include_directories(${CMAKE_CURRENT_SOURCE_DIR})
+# compile the libxdrf library
+add_library(xdrf STATIC ${CMAKE_CURRENT_BINARY_DIR}/libxdrf.c ftocstr.c)
+set(UNRES_XDRFLIB ${CMAKE_CURRENT_BINARY_DIR}/libxdrf.a PARENT_SCOPE)
+
+#add_dependencies( ${UNRES_BIN} xdrf )
projects / unres4.git / commitdiff