+++ /dev/null
---------------------------------------------------------------------------------
- FILE ASSIGNMENT
---------------------------------------------------------------------------------
- Input file : 1lq7.inp
- Output file : 1lq7.out_GB
-
- Sidechain potential file :
- ../../PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc
- SCp potential file : ../../PARAM/scp.parm
- Electrostatic potential file : ../../PARAM/electr_631Gdp.parm
- Cumulant coefficient file : ../../PARAM/fourier_opt.parm.1igd_hc_iter3_3
- Torsional parameter file : ../../PARAM/torsion_631Gdp.parm
- Double torsional parameter file : ../../PARAM/torsion_double_631Gdp.parm
- Bond & inertia constant file : ../../PARAM/bond.parm
- Bending parameter file : ../../PARAM/thetaml.5parm
- Rotamer parameter file : ../../PARAM/scgauss.parm
- Threading database : ../../PARAM/patterns.cart
---------------------------------------------------------------------------------
-********************************************************************************
-United-residue force field calculation - serial job.
-********************************************************************************
- ### LAST MODIFIED 6/23/05 7:29PM by czarek
- ++++ Compile info ++++
- Version 2.3 build 2522
- compiled Wed Feb 7 10:22:35 2007
- compiled by adam@matrix
- OS name: Linux
- OS release: 2.4.20-28.7smp
- OS version: #1 SMP Thu Dec 18 11:18:31 EST 2003
- flags:
- FC= mpif90
- OPT = -fast -pc 64 -tp p6 \
- -Minline=name:scalar2,scalar,transpose2,matvec2...
- OPT1 = -C -g -fast -pc 64 -tp p6
- FFLAGS = -c ${OPT}
- FFLAGS1 = -c ${OPT1}
- BIN = ../bin/unres_MD_Tc-pgf90.exe
- LIBS = -L../xdrf -lxdrf
- CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI -DS...
- ARCH = LINUX
- PP = /lib/cpp -P
- objectCSA = unres_CSA.o arcos.o cartprint.o cha...
- ++++ End of compile info ++++
-
-Potential is GB , exponents are 6 12
-
-Disulfide bridge parameters:
-S-S bridge energy: -5.50
-d0cm: 3.78 akcm: 15.10
-akth: 11.00 akct: 12.00
-v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
-Random seed: -3059743. -3059743
- ran_num 0.9302273140895307
-RMSDBC = 3.0
-RMSDBC1 = 0.5
-RMSDBC1MAX = 1.5
-DRMS = 0.1
-RMSDBCM = 3.0
-Time limit (min): 60.0
- RESCALE_MODE 2
-Library routine used to diagonalize matrices.
-
-=========================== Parameters of the MD run ===========================
-
-The units are:
-positions: angstrom, time: 48.9 fs
-velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2
-energy: kcal/mol, temperature: K
-
- Number of time steps: 10000
- Initial time step of numerical integration: 0.10000 natural units
- 4.89000 fs
- Maximum acceleration threshold to scale down the time step: 4.00000
- Maximum predicted energy drift to reduce the timestep: 10.00000
- Maximum velocity threshold to reduce velocities: 20.00000
- Frequency of property output: 100
- Frequency of coordinate output: 1000
-Berendsen bath calculation
- Temperature: 300.00000
- Coupling constant (tau): 1.00000
-Momenta will be reset at zero every 1000 steps
-
-============================== End of MD run setup =============================
-
-
-Energy-term weights (unscaled):
-
-WSCC= 1.709050 (SC-SC)
-WSCP= 2.183100 (SC-p)
-WELEC= 1.066840 (p-p electr)
-WVDWPP= 0.270440 (p-p VDW)
-WBOND= 1.000000 (stretching)
-WANG= 1.175360 (bending)
-WSCLOC= 0.220700 (SC local)
-WTOR= 2.657980 (torsional)
-WTORD= 2.006460 (double torsional)
-WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
-WEL_LOC= 0.427890 (multi-body 3-rd order)
-WCORR4= 0.235410 (multi-body 4th order)
-WCORR5= 0.000000 (multi-body 5th order)
-WCORR6= 0.000000 (multi-body 6th order)
-WTURN3= 1.681260 (turns, 3rd order)
-WTURN4= 0.750800 (turns, 4th order)
-WTURN6= 0.000000 (turns, 6th order)
-
-Hydrogen-bonding correlation between contact pairs of peptide groups
-
-Scaling factor of 1,4 SC-p interactions: 0.400
-General scaling factor of SC-p interactions: 1.000
-
-Energy-term weights (scaled):
-
-WSCC= 1.709050 (SC-SC)
-WSCP= 2.183100 (SC-p)
-WELEC= 1.066840 (p-p electr)
-WVDWPP= 0.270440 (p-p VDW)
-WBOND= 1.000000 (stretching)
-WANG= 1.175360 (bending)
-WSCLOC= 0.220700 (SC local)
-WTOR= 2.657980 (torsional)
-WTORD= 2.006460 (double torsional)
-WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
-WEL_LOC= 0.427890 (multi-body 3-rd order)
-WCORR4= 0.235410 (multi-body 4th order)
-WCORR5= 0.000000 (multi-body 5th order)
-WCORR6= 0.000000 (multi-body 6th order)
-WTURN3= 1.681260 (turns, 3rd order)
-WTURN4= 0.750800 (turns, 4th order)
-WTURN6= 0.000000 (turns, 6th order)
- Reference temperature for weights calculation: 300.0000000000000
- Parameters of the SS-bond potential:
- D0CM 3.780000000000000 AKCM 15.10000000000000 AKTH
- 11.00000000000000 AKCT 12.00000000000000
- V1SS -1.080000000000000 V2SS 7.610000000000000 V3SS
- 13.70000000000000
- EBR -5.500000000000000
-PDB data will be read from file 1lq7.pdb
- 1 10 GLY -8.202 -15.036 -3.535
- 2 12 SER -5.756 -12.694 -5.224
- 3 18 ARG -5.747 -9.983 -2.583
- 4 6 VAL -3.156 -8.094 -4.594
- 5 19 LYS -6.011 -7.405 -6.981
- 6 9 ALA -8.198 -5.679 -4.419
- 7 5 LEU -4.933 -4.076 -3.371
- 8 15 GLU -3.823 -2.772 -6.748
- 9 15 GLU -6.783 -0.461 -6.269
- 10 19 LYS -5.661 0.889 -2.915
- 11 6 VAL -2.044 1.098 -4.011
- 12 19 LYS -3.004 2.831 -7.236
- 13 9 ALA -4.915 5.197 -4.984
- 14 5 LEU -1.916 5.462 -2.690
- 15 15 GLU 0.021 6.500 -5.773
- 16 15 GLU -1.962 9.436 -7.103
- 17 19 LYS -2.668 10.626 -3.580
- 18 6 VAL 0.771 10.106 -2.088
- 19 19 LYS 2.036 11.865 -5.191
- 20 9 ALA -0.745 14.427 -5.026
- 21 5 LEU 0.489 15.375 -1.575
- 22 10 GLY 2.488 18.560 -2.002
- 23 10 GLY 5.232 16.484 -0.427
- 24 10 GLY 8.481 17.952 0.843
- 25 10 GLY 8.902 15.964 4.036
- 26 18 ARG 5.810 14.005 5.001
- 27 4 ILE 5.136 11.529 2.219
- 28 15 GLU 8.682 10.217 2.041
- 29 15 GLU 8.039 8.100 5.112
- 30 5 LEU 4.758 6.589 3.979
- 31 19 LYS 6.298 6.555 0.522
- 32 19 LYS 9.057 4.423 1.995
- 33 19 LYS 6.737 1.749 3.337
- 34 7 TRP 4.597 2.250 0.255
- 35 15 GLU 7.687 1.056 -1.577
- 36 15 GLU 8.084 -1.981 0.647
- 37 5 LEU 4.338 -2.519 0.595
- 38 19 LYS 3.766 -2.464 -3.146
- 39 19 LYS 6.675 -4.878 -3.329
- 40 19 LYS 4.708 -7.100 -0.979
- 41 4 ILE 1.506 -6.910 -2.989
- 42 15 GLU 3.681 -8.195 -5.807
- 43 15 GLU 4.922 -11.365 -4.152
- 44 5 LEU 1.423 -11.691 -2.747
- 45 10 GLY 0.909 -15.357 -3.540
- 46 10 GLY 3.203 -17.845 -1.848
- 47 10 GLY 1.644 -17.131 1.526
- 48 10 GLY -1.599 -15.646 2.793
- 49 15 GLU 0.309 -13.118 4.864
- 50 6 VAL -1.486 -10.307 3.074
- 51 19 LYS -2.537 -9.161 6.525
- 52 19 LYS 0.805 -7.395 6.335
- 53 6 VAL 0.280 -5.707 2.988
- 54 15 GLU -3.134 -4.380 3.944
- 55 15 GLU -1.979 -3.130 7.324
- 56 15 GLU 0.812 -1.550 5.314
- 57 6 VAL -1.578 0.130 2.908
- 58 19 LYS -3.463 1.283 5.981
- 59 19 LYS -0.587 3.105 7.635
- 60 5 LEU -0.837 5.201 4.493
- 61 15 GLU -4.549 5.919 4.315
- 62 15 GLU -4.418 6.878 7.974
- 63 15 GLU -1.436 9.178 7.596
- 64 4 ILE -2.377 10.304 4.107
- 65 19 LYS -5.844 11.023 5.445
- 66 19 LYS -4.093 13.130 8.056
- 67 5 LEU -1.690 14.592 5.524
- Nres: 67
- 1 10 GLY -8.202 -15.036 -3.535 -8.202 -15.036 -3.535
- 2 12 SER -5.756 -12.694 -5.224 -5.823 -12.486 -6.482
- 3 18 ARG -5.747 -9.983 -2.583 -6.547 -12.158 0.219
- 4 6 VAL -3.156 -8.094 -4.594 -2.204 -8.664 -5.544
- 5 19 LYS -6.011 -7.405 -6.981 -7.559 -7.494 -9.254
- 6 9 ALA -8.198 -5.679 -4.419 -8.597 -6.043 -3.877
- 7 5 LEU -4.933 -4.076 -3.371 -4.114 -4.625 -1.777
- 8 15 GLU -3.823 -2.772 -6.748 -4.095 -2.889 -9.387
- 9 15 GLU -6.783 -0.461 -6.269 -8.761 0.596 -6.147
- 10 19 LYS -5.661 0.889 -2.915 -6.689 0.819 -0.448
- 11 6 VAL -2.044 1.098 -4.011 -1.093 0.001 -4.169
- 12 19 LYS -3.004 2.831 -7.236 -3.873 3.113 -9.896
- 13 9 ALA -4.915 5.197 -4.984 -5.544 4.995 -4.597
- 14 5 LEU -1.916 5.462 -2.690 -2.200 4.542 -0.918
- 15 15 GLU 0.021 6.500 -5.773 1.151 6.134 -7.975
- 16 15 GLU -1.962 9.436 -7.103 -4.048 10.344 -8.580
- 17 19 LYS -2.668 10.626 -3.580 -5.346 9.989 -2.114
- 18 6 VAL 0.771 10.106 -2.088 1.497 8.913 -1.660
- 19 19 LYS 2.036 11.865 -5.191 2.026 12.098 -7.838
- 20 9 ALA -0.745 14.427 -5.026 -1.489 14.255 -4.964
- 21 5 LEU 0.489 15.375 -1.575 0.016 13.736 -0.419
- 22 10 GLY 2.488 18.560 -2.002 2.488 18.560 -2.002
- 23 10 GLY 5.232 16.484 -0.427 5.232 16.484 -0.427
- 24 10 GLY 8.481 17.952 0.843 8.481 17.952 0.843
- 25 10 GLY 8.902 15.964 4.036 8.902 15.964 4.036
- 26 18 ARG 5.810 14.005 5.001 3.498 17.056 5.852
- 27 4 ILE 5.136 11.529 2.219 4.625 12.502 0.651
- 28 15 GLU 8.682 10.217 2.041 10.801 10.233 1.365
- 29 15 GLU 8.039 8.100 5.112 6.963 7.571 7.374
- 30 5 LEU 4.758 6.589 3.979 3.411 8.054 3.243
- 31 19 LYS 6.298 6.555 0.522 6.592 7.883 -1.784
- 32 19 LYS 9.057 4.423 1.995 11.401 5.557 2.644
- 33 19 LYS 6.737 1.749 3.337 7.039 1.350 6.047
- 34 7 TRP 4.597 2.250 0.255 3.310 3.456 -2.833
- 35 15 GLU 7.687 1.056 -1.577 9.435 1.439 -3.090
- 36 15 GLU 8.084 -1.981 0.647 9.874 -1.235 2.570
- 37 5 LEU 4.338 -2.519 0.595 2.426 -1.645 0.706
- 38 19 LYS 3.766 -2.464 -3.146 4.190 -0.833 -5.529
- 39 19 LYS 6.675 -4.878 -3.329 9.726 -5.272 -3.075
- 40 19 LYS 4.708 -7.100 -0.979 5.659 -6.383 1.888
- 41 4 ILE 1.506 -6.910 -2.989 0.341 -5.401 -2.786
- 42 15 GLU 3.681 -8.195 -5.807 4.890 -7.512 -7.814
- 43 15 GLU 4.922 -11.365 -4.152 7.232 -12.325 -3.099
- 44 5 LEU 1.423 -11.691 -2.747 0.247 -10.316 -1.732
- 45 10 GLY 0.909 -15.357 -3.540 0.909 -15.357 -3.540
- 46 10 GLY 3.203 -17.845 -1.848 3.203 -17.845 -1.848
- 47 10 GLY 1.644 -17.131 1.526 1.644 -17.131 1.526
- 48 10 GLY -1.599 -15.646 2.793 -1.599 -15.646 2.793
- 49 15 GLU 0.309 -13.118 4.864 2.642 -14.123 5.951
- 50 6 VAL -1.486 -10.307 3.074 -2.419 -10.381 1.953
- 51 19 LYS -2.537 -9.161 6.525 -4.203 -11.082 7.074
- 52 19 LYS 0.805 -7.395 6.335 3.296 -8.992 7.239
- 53 6 VAL 0.280 -5.707 2.988 0.109 -6.148 1.606
- 54 15 GLU -3.134 -4.380 3.944 -5.251 -5.694 3.338
- 55 15 GLU -1.979 -3.130 7.324 -1.511 -3.840 9.882
- 56 15 GLU 0.812 -1.550 5.314 2.800 -1.875 5.720
- 57 6 VAL -1.578 0.130 2.908 -2.083 -0.512 1.697
- 58 19 LYS -3.463 1.283 5.981 -5.586 -0.123 7.438
- 59 19 LYS -0.587 3.105 7.635 1.712 3.997 7.909
- 60 5 LEU -0.837 5.201 4.493 0.374 4.674 2.787
- 61 15 GLU -4.549 5.919 4.315 -6.399 4.810 2.982
- 62 15 GLU -4.418 6.878 7.974 -5.157 5.019 9.157
- 63 15 GLU -1.436 9.178 7.596 1.229 9.527 7.571
- 64 4 ILE -2.377 10.304 4.107 -2.051 9.346 2.487
- 65 19 LYS -5.844 11.023 5.445 -8.126 10.319 7.256
- 66 19 LYS -4.093 13.130 8.056 -2.925 13.297 10.885
- 67 5 LEU -1.690 14.592 5.524 0.009 13.524 4.817
- 68 21 D 0.061 16.699 8.135 0.061 16.699 8.135
-nsup= 67 nstart_sup= 0
- ITEL
- 1 10 1
- 2 12 1
- 3 18 1
- 4 6 1
- 5 19 1
- 6 9 1
- 7 5 1
- 8 15 1
- 9 15 1
- 10 19 1
- 11 6 1
- 12 19 1
- 13 9 1
- 14 5 1
- 15 15 1
- 16 15 1
- 17 19 1
- 18 6 1
- 19 19 1
- 20 9 1
- 21 5 1
- 22 10 1
- 23 10 1
- 24 10 1
- 25 10 1
- 26 18 1
- 27 4 1
- 28 15 1
- 29 15 1
- 30 5 1
- 31 19 1
- 32 19 1
- 33 19 1
- 34 7 1
- 35 15 1
- 36 15 1
- 37 5 1
- 38 19 1
- 39 19 1
- 40 19 1
- 41 4 1
- 42 15 1
- 43 15 1
- 44 5 1
- 45 10 1
- 46 10 1
- 47 10 1
- 48 10 1
- 49 15 1
- 50 6 1
- 51 19 1
- 52 19 1
- 53 6 1
- 54 15 1
- 55 15 1
- 56 15 1
- 57 6 1
- 58 19 1
- 59 19 1
- 60 5 1
- 61 15 1
- 62 15 1
- 63 15 1
- 64 4 1
- 65 19 1
- 66 19 1
- 67 5 0
- ns= 0 iss:
-Boundaries in phi angle sampling:
-GLY 1 -180.0 180.0
-SER 2 -180.0 180.0
-ARG 3 -180.0 180.0
-VAL 4 -180.0 180.0
-LYS 5 -180.0 180.0
-ALA 6 -180.0 180.0
-LEU 7 -180.0 180.0
-GLU 8 -180.0 180.0
-GLU 9 -180.0 180.0
-LYS 10 -180.0 180.0
-VAL 11 -180.0 180.0
-LYS 12 -180.0 180.0
-ALA 13 -180.0 180.0
-LEU 14 -180.0 180.0
-GLU 15 -180.0 180.0
-GLU 16 -180.0 180.0
-LYS 17 -180.0 180.0
-VAL 18 -180.0 180.0
-LYS 19 -180.0 180.0
-ALA 20 -180.0 180.0
-LEU 21 -180.0 180.0
-GLY 22 -180.0 180.0
-GLY 23 -180.0 180.0
-GLY 24 -180.0 180.0
-GLY 25 -180.0 180.0
-ARG 26 -180.0 180.0
-ILE 27 -180.0 180.0
-GLU 28 -180.0 180.0
-GLU 29 -180.0 180.0
-LEU 30 -180.0 180.0
-LYS 31 -180.0 180.0
-LYS 32 -180.0 180.0
-LYS 33 -180.0 180.0
-TRP 34 -180.0 180.0
-GLU 35 -180.0 180.0
-GLU 36 -180.0 180.0
-LEU 37 -180.0 180.0
-LYS 38 -180.0 180.0
-LYS 39 -180.0 180.0
-LYS 40 -180.0 180.0
-ILE 41 -180.0 180.0
-GLU 42 -180.0 180.0
-GLU 43 -180.0 180.0
-LEU 44 -180.0 180.0
-GLY 45 -180.0 180.0
-GLY 46 -180.0 180.0
-GLY 47 -180.0 180.0
-GLY 48 -180.0 180.0
-GLU 49 -180.0 180.0
-VAL 50 -180.0 180.0
-LYS 51 -180.0 180.0
-LYS 52 -180.0 180.0
-VAL 53 -180.0 180.0
-GLU 54 -180.0 180.0
-GLU 55 -180.0 180.0
-GLU 56 -180.0 180.0
-VAL 57 -180.0 180.0
-LYS 58 -180.0 180.0
-LYS 59 -180.0 180.0
-LEU 60 -180.0 180.0
-GLU 61 -180.0 180.0
-GLU 62 -180.0 180.0
-GLU 63 -180.0 180.0
-ILE 64 -180.0 180.0
-LYS 65 -180.0 180.0
-LYS 66 -180.0 180.0
-LEU 67 -180.0 180.0
-D 68 -180.0 180.0
-nsup= 67
- nsup= 67 nstart_sup= 1 nstart_seq= 1
- NZ_START= 1 NZ_END= 67
- IZ_SC= 0
- Contact order: 0.3193590869183494
- Shifting contacts: 1 1
- 1 LEU 7 VAL 4
- 2 VAL 11 LEU 7
- 3 LEU 14 LYS 10
- 4 LEU 14 VAL 11
- 5 VAL 18 LEU 14
- 6 LEU 21 VAL 18
- 7 ILE 27 VAL 18
- 8 ILE 27 LEU 21
- 9 ILE 27 GLY 23
- 10 LEU 30 VAL 18
- 11 LEU 30 ILE 27
- 12 LYS 31 VAL 18
- 13 LYS 31 ILE 27
- 14 LYS 32 GLU 28
- 15 TRP 34 VAL 11
- 16 TRP 34 LEU 14
- 17 TRP 34 VAL 18
- 18 GLU 36 LYS 33
- 19 LEU 37 VAL 11
- 20 LYS 38 VAL 11
- 21 LYS 38 TRP 34
- 22 LYS 40 LEU 37
- 23 ILE 41 VAL 4
- 24 ILE 41 LEU 7
- 25 ILE 41 VAL 11
- 26 ILE 41 LEU 37
- 27 LEU 44 VAL 4
- 28 LEU 44 ILE 41
- 29 VAL 50 ARG 3
- 30 VAL 50 LEU 44
- 31 LYS 52 GLU 49
- 32 VAL 53 LEU 7
- 33 VAL 53 LEU 37
- 34 VAL 53 LYS 40
- 35 VAL 53 ILE 41
- 36 VAL 53 LEU 44
- 37 VAL 53 VAL 50
- 38 GLU 54 LEU 7
- 39 GLU 54 VAL 50
- 40 GLU 56 LYS 33
- 41 GLU 56 LEU 37
- 42 VAL 57 LEU 7
- 43 VAL 57 LYS 10
- 44 VAL 57 VAL 11
- 45 VAL 57 LEU 14
- 46 VAL 57 LEU 37
- 47 VAL 57 VAL 53
- 48 LEU 60 LEU 14
- 49 LEU 60 VAL 18
- 50 LEU 60 LEU 30
- 51 LEU 60 VAL 57
- 52 GLU 61 LYS 10
- 53 GLU 61 LEU 14
- 54 GLU 62 LYS 58
- 55 GLU 63 LEU 30
- 56 ILE 64 LEU 14
- 57 ILE 64 LYS 17
- 58 ILE 64 VAL 18
- 59 ILE 64 LEU 21
- 60 ILE 64 LEU 30
- 61 ILE 64 LEU 60
- 62 LEU 67 LEU 21
- 63 LEU 67 ARG 26
- 64 LEU 67 ILE 27
- 65 LEU 67 LEU 30
- 66 LEU 67 GLU 63
- 67 LEU 67 ILE 64
-
-Geometry of the virtual chain.
- Res d Theta Phi Dsc Alpha Omega
-GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
-SER 2 3.784 0.000 0.000 1.276 144.939 -94.284
-ARG 3 3.785 97.666 0.000 3.636 132.847 -136.663
-VAL 4 3.785 89.333 177.476 1.461 120.485 -67.491
-LYS 5 3.785 84.811 71.708 2.751 151.871 -7.605
-ALA 6 3.785 95.278 58.423 0.765 132.978 -83.541
-LEU 7 3.785 83.231 41.781 1.874 159.456 -117.163
-GLU 8 3.786 98.730 52.453 2.655 127.393 -42.771
-GLU 9 3.786 82.425 68.389 2.246 139.933 -10.602
-LYS 10 3.786 95.627 54.877 2.673 164.411 -81.368
-VAL 11 3.785 92.658 40.616 1.461 137.613 -78.366
-LYS 12 3.785 91.698 47.994 2.812 149.544 -30.888
-ALA 13 3.784 84.681 51.646 0.765 130.308 -80.013
-LEU 14 3.785 90.248 46.537 2.017 152.909 -147.404
-GLU 15 3.786 86.046 55.069 2.502 139.867 -30.986
-GLU 16 3.784 103.344 54.915 2.712 142.391 -46.710
-LYS 17 3.785 90.833 37.628 3.118 147.778 -92.352
-VAL 18 3.785 98.873 42.913 1.460 140.342 -74.863
-LYS 19 3.785 85.218 47.394 2.658 127.030 -40.335
-ALA 20 3.785 91.907 41.951 0.766 126.974 -76.135
-LEU 21 3.786 88.266 58.560 2.061 155.447 -157.937
-GLY 22 3.785 106.265 101.124 0.000 0.000 0.000
-GLY 23 3.784 82.782 -122.635 0.000 0.000 0.000
-GLY 24 3.785 123.323 -168.063 0.000 0.000 0.000
-GLY 25 3.785 100.070 139.318 0.000 0.000 0.000
-ARG 26 3.785 113.331 -11.596 3.921 126.029 -109.245
-ILE 27 3.785 107.256 61.845 1.915 121.565 -93.204
-GLU 28 3.785 95.422 48.830 2.224 158.348 -19.209
-GLU 29 3.785 89.803 78.416 2.560 123.110 -30.298
-LEU 30 3.786 97.334 48.356 2.122 102.856 -71.033
-LYS 31 3.785 85.659 36.445 2.678 159.703 -52.243
-LYS 32 3.785 86.916 58.012 2.683 156.818 -116.068
-LYS 33 3.786 95.112 55.594 2.756 151.563 -138.866
-TRP 34 3.785 87.957 36.487 3.556 129.060 -19.927
-GLU 35 3.785 83.732 62.879 2.344 161.223 -20.594
-GLU 36 3.785 93.115 50.005 2.731 132.834 -114.702
-LEU 37 3.785 90.124 40.742 2.105 125.264 -41.593
-LYS 38 3.785 99.270 51.927 2.919 132.849 -53.798
-LYS 39 3.785 85.547 48.115 3.086 147.472 -52.556
-LYS 40 3.785 86.846 56.607 3.105 138.553 -118.164
-ILE 41 3.785 94.614 49.064 1.917 143.243 -104.324
-GLU 42 3.785 83.812 56.085 2.440 160.828 -41.860
-GLU 43 3.785 98.465 56.994 2.714 158.179 -74.861
-LEU 44 3.785 86.063 38.858 2.074 176.659 102.329
-GLY 45 3.786 97.537 133.746 0.000 0.000 0.000
-GLY 46 3.784 117.437 63.081 0.000 0.000 0.000
-GLY 47 3.785 91.425 68.516 0.000 0.000 0.000
-GLY 48 3.785 136.496 20.218 0.000 0.000 0.000
-GLU 49 3.784 90.762 -125.179 2.763 152.424 -134.490
-VAL 50 3.785 89.897 122.644 1.460 142.703 -83.682
-LYS 51 3.785 85.720 124.240 2.601 134.737 -146.671
-LYS 52 3.785 81.391 86.531 3.094 143.151 -99.233
-VAL 53 3.785 97.470 51.282 1.461 134.249 -62.621
-GLU 54 3.786 93.331 48.720 2.564 146.346 -99.045
-GLU 55 3.784 93.790 46.265 2.696 150.633 -59.911
-GLU 56 3.785 83.606 49.391 2.055 169.300 -167.852
-VAL 57 3.785 93.281 52.240 1.460 144.237 -96.089
-LYS 58 3.785 86.192 47.933 2.934 153.109 -85.425
-LYS 59 3.785 97.066 57.243 2.481 125.481 -24.034
-LEU 60 3.785 81.584 62.431 2.157 146.082 -95.013
-GLU 61 3.785 102.055 48.277 2.536 154.995 -88.741
-GLU 62 3.785 88.204 47.695 2.324 141.973 -124.114
-GLU 63 3.785 94.858 49.253 2.688 141.300 -43.881
-ILE 64 3.785 94.414 33.242 1.910 142.265 -87.362
-LYS 65 3.785 87.615 50.150 2.997 129.513 -40.349
-LYS 66 3.785 85.747 53.802 3.065 150.194 -47.165
-LEU 67 3.785 92.709 41.921 2.128 119.269 71.699
-D 68 3.785 92.709 180.000 0.000 0.000 0.000
-MD calculation.
-
-********************************************************************************
-
- MODECALC 12
- Calling hpb_partition
- Calling chainbuild
- Calling MD
-====================MD calculation start====================
- Initial velocities randomly generated
- Initial backbone velocities
- 1.4324862923909696E-002 2.3060954008253298E-002 -6.3792993845931081E-002
- -8.2464915343916019E-002 -0.2516070235700686 4.4210010401026594E-002
- 0.2349723051592712 0.2200841538295040 4.5251610843760908E-002
- -0.2124003419082547 9.9285486849185425E-002 0.2048035611662629
- 7.7626734156010748E-002 -8.7230774321129179E-004 -0.1852910092927067
- -0.2054954346205523 -0.1736398459036022 -0.1193947039305000
- 0.1245242224603375 6.3589487597254690E-002 0.1871120037722356
- 0.1085692605935111 -0.1211347283374747 0.1589635466612328
- -4.1993868126625458E-002 0.1494245316364686 -0.1751136041361389
- 4.5499187413129132E-002 0.1391643290712960 -7.4924978376189770E-002
- -0.1007527144082593 -9.4770335703041155E-002 0.1192507570729570
- 1.0302646343144954E-002 -0.1824544980594764 1.8806866372040909E-002
- 2.0920028362883287E-002 0.1805078120910424 -5.5851440541906729E-002
- 9.6207778982298642E-002 -0.1173909006237467 -4.5240357604825476E-002
- -0.1736090004471858 0.1442184294965889 0.1982043058289817
- 0.1365034893907223 -0.2585507088530808 -0.3188849711363511
- 3.8504939006249179E-002 0.3885919699737705 0.2140040568464722
- -0.1996533930470889 -0.3021906086559044 -0.1429297339109604
- 0.2830864519465333 0.1942072909175117 0.1668972686226336
- -2.5009110398121850E-002 -0.1539663305831705 3.3125498973123864E-002
- -0.2653534518187957 6.1246273825734745E-003 -0.2663425789513554
- 0.2529927552203436 -7.4900893793449832E-002 -3.9971525892193362E-002
- -6.7692636535053996E-003 9.1640203290961288E-002 0.2491945749530819
- 8.1769287238506418E-002 0.1179761144772420 -0.1075641534792496
- -0.1841692201730904 -0.3264267273744005 5.4570659943695441E-002
- 4.1238341075337495E-002 0.2405756127240131 -4.8771487282703943E-002
- -0.2664516807513628 3.8162468731331490E-002 -8.7024812610697850E-002
- 0.1137450010151328 -0.3054768712991176 0.1254392056874121
- 0.3359856337659916 0.4426830872672881 -6.4215589266313717E-002
- -0.3526852108897527 -0.2408695468759505 -2.6312053658507315E-002
- 7.3320948943808526E-002 8.9674050567894366E-002 -1.1802459078917398E-002
- -7.2232355171641398E-002 -6.8739843663328042E-002 2.5730488351662428E-002
- 0.1537769336776298 5.1857314862080406E-002 0.2496355296054797
- 5.5522849531431522E-002 -0.1430972561023301 -0.1724678616847149
- -8.0152042427708139E-002 5.1330201710993943E-002 -0.1034222576511945
- -0.2161382408049898 2.3714173188312260E-002 0.1450511752151215
- -7.0702143282625833E-002 -0.2032552225947245 -5.3383170509769133E-002
- 0.2803041114876157 0.4099920435667419 -1.4534174653823706E-002
- 0.1554655731402295 -0.1391127764084042 -6.4258060429209269E-002
- -0.1061706970394590 4.9847514907587041E-002 8.7304170916669861E-002
- -6.9085697736055511E-002 -5.4006746284531246E-002 0.1382242009203001
- -4.0584273036952272E-002 -5.2253546214015776E-002 9.2317122367434852E-002
- 2.6860664384564585E-002 8.5372093073488244E-002 -0.2196757024153906
- -3.6456741755643449E-002 1.0807500708798075E-003 0.1924485456589615
- 0.1644027537813116 -0.1666843335352830 -0.3047295562241932
- -0.2599736951431796 -7.0257738133479180E-002 0.1202962972943074
- 0.1002373729663723 0.2069018377216206 4.0519440049336009E-002
- 0.1303563337877069 -0.4032569439569553 -0.1485839395410882
- -0.3610502679332219 0.2716616193314436 4.8680677699585946E-002
- 0.1928913804582157 8.7014226042097516E-002 1.0602403660423989E-002
- -6.0147145259960997E-003 6.5918170015397237E-002 -1.5541285740241397E-002
- 5.3788648985821466E-002 -0.2318059904911159 -2.4765346405761060E-002
- 3.1546153241568797E-002 0.2036388793504332 0.2035443175573332
- 4.8880784251840064E-002 -9.1849026940734912E-002 -0.2640105127434449
- -0.1664864397727329 -0.1644399360070172 0.2714500887463680
- 0.1254803538812205 0.2905681902197779 -0.2677371159394383
- -8.0014734334484388E-002 7.9170110496708981E-002 -5.4238640366009294E-002
- 0.1280872346094246 -0.4081061838591050 0.2956054696767141
- -0.1235050569467009 0.2559044578781554 -0.2070043511404440
- 0.3624319212495557 0.1812129646683664 0.2023685570588290
- -0.4691434326433293 -0.1297979531903272 -0.1350928301820909
- 0.1945932776131060 1.4914424954272758E-002 7.7448936624335785E-002
- -1.3755367963486167E-002 0.1057457714064048 0.1888182761468886
- -0.2079280387445719 -0.2504600248204472 -0.2891337828028493
- 0.1804651015531500 0.2493889640084464 9.4962876224487598E-002
- -0.1539821604243660 -0.2014391684545395 1.3572701889875609E-002
- Initial side-chain velocities
- 0.0000000000000000 0.0000000000000000 0.0000000000000000
- -0.1128976735269540 -0.1965949792386982 0.2211441217084325
- 3.0840424159487507E-002 0.2281020550113027 0.1238616378424910
- -3.1040253760719612E-002 -0.1501844388511035 3.8672254960298460E-002
- 4.8246430378742033E-003 -0.1015911880843303 -0.1040537234213796
- 0.1772133216510695 -8.2857931766127972E-002 7.4564862035412709E-002
- -5.3140401556500354E-003 7.8579529839689730E-002 0.3066032664047404
- 2.1471828522848875E-002 5.3502638228185599E-003 -4.1247651069860218E-002
- -0.1971600402464241 -1.9954576732187446E-002 -9.3622111683778808E-002
- -0.1240074247131901 -8.7658046078999625E-002 2.3115291660446142E-002
- 6.3929983382066791E-002 -0.1761331732204543 -2.4122050369819807E-002
- 3.9066335309932789E-002 -6.5708451172283464E-003 -1.9752318162502769E-003
- -0.1872309227414096 9.6209937168067743E-002 -0.2987487502193678
- -6.4872837326460777E-002 -0.1522866020207292 -2.7497036638504957E-002
- -9.4802064151263021E-002 6.1872894468107962E-002 0.1027506447796682
- 6.4531225453570507E-003 -4.9885412379387128E-002 -0.1550494987688242
- -2.2513286095570235E-002 0.1148300140079759 0.1464987194810843
- -0.1474138469234483 -0.1104214711490018 9.2516503944193058E-002
- 0.1604253882373028 0.1003029138674276 3.3910225144852730E-002
- -0.1480451857506935 -0.2378844165105173 3.5090183973688394E-002
- -0.2440578360316706 8.8335333812237522E-002 -2.5691870356172615E-002
- 0.0000000000000000 0.0000000000000000 0.0000000000000000
- 0.0000000000000000 0.0000000000000000 0.0000000000000000
- 0.0000000000000000 0.0000000000000000 0.0000000000000000
- 0.0000000000000000 0.0000000000000000 0.0000000000000000
- -4.1691606533965651E-002 0.1820899617638935 -0.1547176386442052
- 9.1566092684170872E-002 2.8981350251546560E-002 -9.0136233570203892E-002
- 5.8503395041750199E-002 -1.2899282930997089E-002 0.1023277278845082
- -1.4266343423712360E-002 0.1530244339164073 0.1318802229635456
- -0.1649931724100239 -0.2433842458246506 9.2231934180517801E-002
- 0.1166768375589941 -0.1302673672831547 9.1487215849938970E-002
- 9.0856949488808709E-003 -0.1052101603064049 -2.7281596920403173E-003
- 6.8220369646984436E-003 9.3747825697828109E-002 -1.6355302908142386E-003
- -1.0534363894661591E-002 -1.0819613667425065E-002 -9.6410871012427855E-002
- -0.1039749136265033 3.6199636814580738E-002 -1.6460015453868191E-002
- -0.1319310491862090 5.8724270593085750E-002 0.1192202875752651
- 0.1007618987639446 1.9336570278769926E-003 -3.4142489774448497E-002
- 0.1162438828399469 9.0538895467218357E-002 6.6254369783463005E-002
- -0.1018561820556906 -0.2111554657171823 -6.0460853031793889E-002
- -0.1506674375211980 -0.1204734189820305 -9.0545767572239484E-003
- 1.1614897982892078E-003 5.1554037897888332E-002 -5.2907901984905257E-002
- -1.8333084465663507E-003 -6.2459150645534569E-002 -0.1284673786598817
- 8.8120568813547013E-002 2.3247913917364142E-002 -0.2760670594013803
- 7.7578377221085937E-002 -7.7807224412136042E-002 -1.0306570558009995E-002
- 0.0000000000000000 0.0000000000000000 0.0000000000000000
- 0.0000000000000000 0.0000000000000000 0.0000000000000000
- 0.0000000000000000 0.0000000000000000 0.0000000000000000
- 0.0000000000000000 0.0000000000000000 0.0000000000000000
- 3.7306513760719140E-003 0.2830265456103908 0.1479120392363028
- 0.1853307997081223 0.1635165519528208 -0.3517909332220863
- 1.4051459178707981E-002 4.3512471795343117E-002 6.0872311857795349E-004
- 1.2868148363352661E-002 -3.2281503343216942E-002 6.6542301536674309E-002
- 7.4176333239815264E-002 2.2515981030951098E-002 -1.8694740029181549E-002
- -0.1225191232346091 -0.1032499261762106 4.4129444585356072E-002
- -6.0095842877336345E-002 2.3636181620223597E-002 9.7312033439731334E-002
- 4.5591139018909743E-002 0.2353208404783136 -0.1965741124709957
- -9.7003323149892005E-002 -0.1041592116719632 0.1707224339787879
- 1.7728960574588033E-002 -0.1225938955576677 0.1890948450611761
- -9.7917828477334865E-002 0.2573138955404320 -6.9142137648953961E-002
- 1.1305196229803758E-002 2.7361458839471791E-002 0.1876208252212528
- -0.1811543402677132 -4.2039185431163038E-002 -0.1421901131548191
- 7.4421998096865760E-002 -1.6472472460452674E-002 0.1137278111643500
- -9.7160397210836553E-002 -5.8307027338373141E-002 -8.7150987686124655E-002
- 3.7773615249674375E-002 -0.1662975819391843 -0.1860983042430830
- 0.3317992931711260 -5.0067177269952552E-002 -1.7276023488628245E-002
- 0.1506033179782202 -0.1396242439187054 -9.6047876411386000E-002
- 5.7642615805661883E-002 5.0647958430279676E-002 -5.4442329630573374E-002
- Calling the zero-angular momentum subroutine
- vcm right after adjustment:
- 3.8017267830930992E-018 3.7512350992551431E-017 3.1965691017999598E-017
-
-
- alpha-carbon coordinates centroid coordinates
- X Y Z X Y Z
-GLY( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-SER( 2) 3.78426 0.00000 0.00000 4.43080 0.82260 0.73120
-ARG( 3) 4.28912 -3.75095 0.00000 1.17596 -4.56902 -1.69032
-VAL( 4) 8.03046 -3.20295 -0.16665 8.71726 -2.03177 -0.70567
-LYS( 5) 7.67688 -2.06100 3.42423 7.63590 -0.39832 5.61546
-ALA( 6) 6.18799 -5.30750 4.67698 5.46322 -5.52299 4.56134
-LEU( 7) 8.82268 -6.85717 2.44425 8.30071 -7.65506 0.83086
-GLU( 8) 11.85440 -5.01653 3.76993 12.78377 -2.94825 5.15151
-GLU( 9) 11.15761 -7.11075 6.84573 10.47899 -8.04696 8.77080
-LYS( 10) 11.22135 -10.44209 5.04884 9.41268 -12.36911 4.64720
-VAL( 11) 14.17775 -9.43223 2.91169 14.18390 -8.52940 1.76357
-LYS( 12) 16.06915 -8.15719 5.93202 16.86946 -6.37844 7.95788
-ALA( 13) 15.29311 -11.55269 7.41177 14.58882 -11.77210 7.61579
-LEU( 14) 16.37169 -13.22143 4.19018 14.82802 -14.01166 3.16079
-GLU( 15) 19.64210 -11.36540 4.63048 21.12868 -9.35274 4.63264
-GLU( 16) 20.77100 -12.39425 8.09289 20.64392 -12.02303 10.77656
-LYS( 17) 19.47874 -15.90707 7.53054 16.69929 -16.84643 8.58747
-VAL( 18) 20.71385 -16.42375 3.99066 20.25391 -15.92687 2.69702
-LYS( 19) 24.00505 -15.07034 5.27876 25.32372 -13.19691 6.62558
-ALA( 20) 23.71944 -17.06997 8.47954 23.10453 -17.07064 8.93579
-LEU( 21) 23.56349 -20.20890 6.36917 21.72754 -20.08478 5.44187
-GLY( 22) 27.01728 -21.75015 6.50501 27.01728 -21.75015 6.50501
-GLY( 23) 26.80315 -21.39406 2.74372 26.80315 -21.39406 2.74372
-GLY( 24) 29.24486 -23.02840 0.35816 29.24486 -23.02840 0.35816
-GLY( 25) 26.86154 -24.16153 -2.35485 26.86154 -24.16153 -2.35485
-ARG( 26) 23.21990 -23.90783 -1.35311 23.23427 -26.70438 1.39581
-ILE( 27) 22.49358 -20.25567 -0.67596 23.46555 -19.72284 0.88527
-GLU( 28) 24.05305 -18.98070 -3.88059 25.73426 -18.29546 -5.16547
-GLU( 29) 20.95661 -20.02812 -5.78878 18.92408 -21.50966 -6.26736
-LEU( 30) 18.40646 -18.47368 -3.46237 18.77058 -18.96191 -1.42967
-LYS( 31) 20.92375 -15.67995 -3.03587 22.96491 -14.74211 -1.57849
-LYS( 32) 20.73018 -15.20884 -6.78658 22.65712 -16.23130 -8.34856
-LYS( 33) 16.97677 -14.72072 -6.87198 15.71556 -16.51030 -8.54531
-TRP( 34) 17.27918 -12.86697 -3.58542 18.57215 -11.38701 -0.62121
-GLU( 35) 19.35516 -10.44211 -5.62020 21.39750 -9.38283 -6.06652
-GLU( 36) 16.73961 -10.16601 -8.34229 17.49995 -11.96145 -10.25497
-LEU( 37) 14.00858 -10.09915 -5.72280 13.26441 -10.90414 -3.92609
-LYS( 38) 15.34260 -7.32398 -3.52186 17.68958 -6.50947 -1.98989
-LYS( 39) 15.81057 -5.39441 -6.74381 17.42532 -5.07894 -9.35494
-LYS( 40) 12.11516 -5.93573 -7.36012 11.89380 -8.50464 -9.08945
-ILE( 41) 11.06021 -4.79214 -3.90928 11.15078 -6.01058 -2.43172
-GLU( 42) 12.92852 -1.63304 -4.83254 15.02804 -0.43388 -4.50309
-GLU( 43) 11.03014 -0.76567 -7.99037 11.45913 -0.76128 -10.66997
-LEU( 44) 7.93968 -1.92687 -6.13997 7.57759 -3.68108 -5.09351
-GLY( 45) 5.69258 0.97986 -7.05322 5.69258 0.97986 -7.05322
-GLY( 46) 4.88038 1.47192 -10.71568 4.88038 1.47192 -10.71568
-GLY( 47) 2.80869 -1.69482 -10.77893 2.80869 -1.69482 -10.77893
-GLY( 48) 1.06608 -3.88695 -8.23228 1.06608 -3.88695 -8.23228
-GLU( 49) 2.93953 -6.92465 -9.49038 3.34039 -6.91563 -12.22399
-VAL( 50) 4.31790 -7.50616 -6.01334 4.16953 -6.68130 -4.81745
-LYS( 51) 2.80755 -10.96500 -6.30062 0.29724 -10.29715 -6.16950
-LYS( 52) 6.14544 -11.66636 -7.94087 6.36396 -11.12483 -10.97951
-VAL( 53) 8.34461 -10.23252 -5.21413 8.57856 -8.90902 -4.64191
-GLU( 54) 6.53250 -12.10043 -2.46506 4.62177 -10.97604 -1.17678
-GLU( 55) 6.54407 -15.38490 -4.34469 5.26559 -16.84589 -6.21499
-GLU( 56) 10.22301 -14.62316 -4.80443 11.12609 -14.55747 -6.64892
-VAL( 57) 10.79177 -14.06105 -1.10526 10.60859 -12.76802 -0.45154
-LYS( 58) 8.91540 -17.30608 -0.58087 6.02291 -17.69997 -0.29064
-LYS( 59) 11.16372 -19.49178 -2.70090 13.07946 -20.07683 -4.16430
-LEU( 60) 13.70165 -18.45222 -0.09205 14.92000 -16.70965 -0.45665
-GLU( 61) 11.82615 -19.08936 3.13328 10.53872 -17.51765 4.65129
-GLU( 62) 10.87124 -22.48758 1.76750 8.71512 -22.26535 0.92859
-GLU( 63) 14.39082 -23.41720 0.73138 16.34028 -23.39571 -1.11935
-ILE( 64) 16.03667 -21.55066 3.58335 16.37728 -19.67258 3.65382
-LYS( 65) 13.64353 -23.32618 5.91738 10.92453 -24.45260 6.48320
-LYS( 66) 14.91394 -26.52060 4.33482 14.51007 -28.69022 2.20786
-LEU( 67) 18.50204 -25.31733 4.35856 19.25535 -23.95034 2.91243
-D ( 68) 19.77245 -28.51176 2.77600 19.77245 -28.51176 2.77600
-
-Geometry of the virtual chain.
- Res d Theta Phi Dsc Alpha Omega
-GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
-SER 2 3.784 0.000 0.000 1.276 144.939 -94.284
-ARG 3 3.785 97.666 0.000 3.636 132.847 -136.663
-VAL 4 3.785 89.333 177.476 1.461 120.485 -67.491
-LYS 5 3.785 84.811 71.708 2.751 151.871 -7.605
-ALA 6 3.785 95.278 58.423 0.765 132.978 -83.541
-LEU 7 3.785 83.231 41.781 1.874 159.456 -117.163
-GLU 8 3.786 98.730 52.453 2.655 127.393 -42.771
-GLU 9 3.786 82.425 68.389 2.246 139.933 -10.602
-LYS 10 3.786 95.627 54.877 2.673 164.411 -81.368
-VAL 11 3.785 92.658 40.616 1.461 137.613 -78.366
-LYS 12 3.785 91.698 47.994 2.812 149.544 -30.888
-ALA 13 3.784 84.681 51.646 0.765 130.308 -80.013
-LEU 14 3.785 90.248 46.537 2.017 152.909 -147.404
-GLU 15 3.786 86.046 55.069 2.502 139.867 -30.986
-GLU 16 3.784 103.344 54.915 2.712 142.391 -46.710
-LYS 17 3.785 90.833 37.628 3.118 147.778 -92.352
-VAL 18 3.785 98.873 42.913 1.460 140.342 -74.863
-LYS 19 3.785 85.218 47.394 2.658 127.030 -40.335
-ALA 20 3.785 91.907 41.951 0.766 126.974 -76.135
-LEU 21 3.786 88.266 58.560 2.061 155.447 -157.937
-GLY 22 3.785 106.265 101.124 0.000 0.000 180.000
-GLY 23 3.784 82.782 -122.635 0.000 0.000 180.000
-GLY 24 3.785 123.323 -168.063 0.000 0.000 180.000
-GLY 25 3.785 100.070 139.318 0.000 0.000 180.000
-ARG 26 3.785 113.331 -11.596 3.921 126.029 -109.245
-ILE 27 3.785 107.256 61.845 1.915 121.565 -93.204
-GLU 28 3.785 95.422 48.830 2.224 158.348 -19.209
-GLU 29 3.785 89.803 78.416 2.560 123.110 -30.298
-LEU 30 3.786 97.334 48.356 2.122 102.856 -71.033
-LYS 31 3.785 85.659 36.445 2.678 159.703 -52.243
-LYS 32 3.785 86.916 58.012 2.683 156.818 -116.068
-LYS 33 3.786 95.112 55.594 2.756 151.563 -138.866
-TRP 34 3.785 87.957 36.487 3.556 129.060 -19.927
-GLU 35 3.785 83.732 62.879 2.344 161.223 -20.594
-GLU 36 3.785 93.115 50.005 2.731 132.834 -114.702
-LEU 37 3.785 90.124 40.742 2.105 125.264 -41.593
-LYS 38 3.785 99.270 51.927 2.919 132.849 -53.798
-LYS 39 3.785 85.547 48.115 3.086 147.472 -52.556
-LYS 40 3.785 86.846 56.607 3.105 138.553 -118.164
-ILE 41 3.785 94.614 49.064 1.917 143.243 -104.324
-GLU 42 3.785 83.812 56.085 2.440 160.828 -41.860
-GLU 43 3.785 98.465 56.994 2.714 158.179 -74.861
-LEU 44 3.785 86.063 38.858 2.074 176.659 102.329
-GLY 45 3.786 97.537 133.746 0.000 0.000 180.000
-GLY 46 3.784 117.437 63.081 0.000 0.000 180.000
-GLY 47 3.785 91.425 68.516 0.000 0.000 180.000
-GLY 48 3.785 136.496 20.218 0.000 0.000 180.000
-GLU 49 3.784 90.762 -125.179 2.763 152.424 -134.490
-VAL 50 3.785 89.897 122.644 1.460 142.703 -83.682
-LYS 51 3.785 85.720 124.240 2.601 134.737 -146.671
-LYS 52 3.785 81.391 86.531 3.094 143.151 -99.233
-VAL 53 3.785 97.470 51.282 1.461 134.249 -62.621
-GLU 54 3.786 93.331 48.720 2.564 146.346 -99.045
-GLU 55 3.784 93.790 46.265 2.696 150.633 -59.911
-GLU 56 3.785 83.606 49.391 2.055 169.300 -167.852
-VAL 57 3.785 93.281 52.240 1.460 144.237 -96.089
-LYS 58 3.785 86.192 47.933 2.934 153.109 -85.425
-LYS 59 3.785 97.066 57.243 2.481 125.481 -24.034
-LEU 60 3.785 81.584 62.431 2.157 146.082 -95.013
-GLU 61 3.785 102.055 48.277 2.536 154.995 -88.741
-GLU 62 3.785 88.204 47.695 2.324 141.973 -124.114
-GLU 63 3.785 94.858 49.253 2.688 141.300 -43.881
-ILE 64 3.785 94.414 33.242 1.910 142.265 -87.362
-LYS 65 3.785 87.615 50.150 2.997 129.513 -40.349
-LYS 66 3.785 85.747 53.802 3.065 150.194 -47.165
-LEU 67 3.785 92.709 41.921 2.128 119.269 71.699
-D 68 3.785 92.709 180.000 0.000 0.000 180.000
- Potential energy and its components
- 4223.069527427199 1417.156941757942 245.1229503015478
- -576.8404853557735 -443.4646226713600 0.0000000000000000
- 0.0000000000000000 -28.72282448527260 123.1100688267006
- -29.22028710422527 0.0000000000000000 -77.01397934788042
- 107.3231863733070 90.31391374517578 8.996107713480077
- 0.0000000000000000 -45.58016651021919 1634.047527117884
- 0.0000000000000000 0.0000000000000000 0.0000000000000000
- 0.0000000000000000
- Initial: Kinetic energy 110.2732342277786 potential energy
- 4223.069527427199 total energy 4333.342761654978
- maximum acceleration 139.9965487157773
-Momenta zeroed out, time 76.79
-Momenta zeroed out, time 176.79
-Momenta zeroed out, time 276.79
-Momenta zeroed out, time 376.79
-Momenta zeroed out, time 475.70
-Momenta zeroed out, time 575.70
-Momenta zeroed out, time 675.70
-Momenta zeroed out, time 775.70
-Momenta zeroed out, time 873.76
-Momenta zeroed out, time 973.76
-
-
-=================================== Timing ===================================
-
- MD calculations setup: 4.05000E+00
- Energy & gradient evaluation: 1.40690E+02
- Stochastic MD setup: 0.00000E+00
- Stochastic MD step setup: 0.00000E+00
- MD steps: 1.42890E+02
-
-
-============================ End of MD calculation ===========================
-
-
-***** Computation time: 0 hours 2 minutes 27 seconds *****
projects / unres.git / blobdiff