NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
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628021 |
6erl   |
34186 | cing | 1-original | 5 | unknown | unknown |
# Restraints file 2: frcmod.known FRCMOD file generated by PyRED version SEP-2015 - q4md-forcefieldtools.org MASS mass pol Source Br 79.900 2.880 taken from parm10.dat C 12.010 0.616 taken from parm10.dat CA 12.010 0.360 taken from parm10.dat CB 12.010 0.360 taken from parm10.dat CI 12.010 0.000 taken from parm10.dat CK 12.010 0.360 taken from parm10.dat CT 12.010 0.878 taken from parm10.dat H 1.008 0.161 taken from parm10.dat H1 1.008 0.135 taken from parm10.dat H2 1.008 0.135 taken from parm10.dat HC 1.008 0.135 taken from parm10.dat HO 1.008 0.135 taken from parm10.dat N* 14.010 0.530 taken from parm10.dat N2 14.010 0.530 taken from parm10.dat NA 14.010 0.530 taken from parm10.dat NB 14.010 0.530 taken from parm10.dat NC 14.010 0.530 taken from parm10.dat O 16.000 0.434 taken from parm10.dat O2 16.000 0.434 taken from parm10.dat OH 16.000 0.465 taken from parm10.dat OS 16.000 0.465 taken from parm10.dat P 30.970 1.538 taken from parm10.dat BOND K(kcal.mol-1.ang-2) Dist0(ang) Source C -CB 445.0 1.419 adapted from parm10.dat 447.0 C -NA 420.0 1.388 adapted from parm10.dat 418.0 C -O 570.0 1.229 taken from parm10.dat CA-N2 480.0 1.340 adapted from parm10.dat 481.0 CA-NA 425.0 1.381 adapted from parm10.dat 427.0 CA-NC 485.0 1.339 adapted from parm10.dat 483.0 CB-CB 520.0 1.370 taken from parm10.dat CB-N* 435.0 1.374 adapted from parm10.dat 436.0 CB-NB 415.0 1.391 adapted from parm10.dat 414.0 CB-NC 460.0 1.354 adapted from parm10.dat 461.0 CI-CT 310.0 1.526 taken from parm10.dat CI-H1 340.0 1.090 taken from parm10.dat CI-OS 320.0 1.410 taken from parm10.dat CK-N* 440.0 1.371 taken from parm10.dat CK-NB 530.0 1.304 adapted from parm10.dat 529.0 CK-Br 172.0 1.890 taken from parm10.dat CT-CT 310.0 1.526 taken from parm10.dat CT-H1 340.0 1.090 taken from parm10.dat CT-H2 340.0 1.090 taken from parm10.dat CT-HC 340.0 1.090 taken from parm10.dat CT-N* 335.0 1.475 adapted from parm10.dat 337.0 CT-OH 320.0 1.410 taken from parm10.dat CT-OS 320.0 1.410 taken from parm10.dat H -N2 435.0 1.010 adapted from parm10.dat 434.0 H -NA 435.0 1.010 adapted from parm10.dat 434.0 HO-OH 555.0 0.960 adapted from parm10.dat 553.0 O2-P 525.0 1.480 taken from parm10.dat OS-P 230.0 1.610 taken from parm10.dat ANGLE K(kcal.mol-1.rad-2) Theta0(deg) Source CB-C -NA 70.0 111.30 taken from parm10.dat CB-C -O 80.0 128.80 taken from parm10.dat NA-C -O 80.0 120.60 taken from parm10.dat N2-CA-NA 70.0 116.00 taken from parm10.dat N2-CA-NC 70.0 119.30 taken from parm10.dat NA-CA-NC 70.0 123.30 taken from parm10.dat C -CB-CB 65.0 119.20 adapted from parm10.dat 63.0 C -CB-NB 70.0 130.00 taken from parm10.dat CB-CB-N* 70.0 106.20 taken from parm10.dat CB-CB-NB 70.0 110.40 taken from parm10.dat CB-CB-NC 70.0 127.70 taken from parm10.dat N*-CB-NC 70.0 126.20 taken from parm10.dat CT-CI-H1 50.0 109.50 taken from parm10.dat CT-CI-OS 50.0 109.50 taken from parm10.dat H1-CI-H1 35.0 109.50 taken from parm10.dat H1-CI-OS 50.0 109.50 taken from parm10.dat N*-CK-NB 70.0 113.90 taken from parm10.dat CI-CT-CT 40.0 109.50 taken from parm10.dat CI-CT-H1 50.0 109.50 taken from parm10.dat CI-CT-OS 50.0 109.50 taken from parm10.dat CT-CT-CT 40.0 109.50 taken from parm10.dat CT-CT-H1 50.0 109.50 taken from parm10.dat CT-CT-H2 50.0 109.50 taken from parm10.dat CT-CT-HC 50.0 109.50 taken from parm10.dat CT-CT-N* 50.0 109.50 taken from parm10.dat CT-CT-OH 50.0 109.50 taken from parm10.dat CT-CT-OS 50.0 109.50 taken from parm10.dat H1-CT-H1 35.0 109.50 taken from parm10.dat H1-CT-OH 50.0 109.50 taken from parm10.dat H1-CT-OS 50.0 109.50 taken from parm10.dat H2-CT-N* 50.0 109.50 taken from parm10.dat H2-CT-OS 50.0 109.50 taken from parm10.dat HC-CT-HC 35.0 109.50 taken from parm10.dat N*-CT-OS 50.0 109.50 taken from parm10.dat CB-N*-CK 70.0 105.40 taken from parm10.dat CB-N*-CT 70.0 125.80 taken from parm10.dat CK-N*-CT 70.0 128.80 taken from parm10.dat CA-N2-H 50.0 120.00 taken from parm10.dat H -N2-H 35.0 120.00 taken from parm10.dat C -NA-CA 70.0 125.20 taken from parm10.dat C -NA-H 50.0 116.80 taken from parm10.dat CA-NA-H 50.0 118.00 taken from parm10.dat CB-NB-CK 70.0 103.80 taken from parm10.dat CA-NC-CB 70.0 112.20 taken from parm10.dat CT-OH-HO 55.0 108.50 taken from parm10.dat CI-OS-P 100.0 120.50 taken from parm10.dat CT-OS-CT 60.0 109.50 taken from parm10.dat CT-OS-P 100.0 120.50 taken from parm10.dat O2-P -O2 140.0 119.90 taken from parm10.dat O2-P -OS 100.0 108.23 taken from parm10.dat OS-P -OS 45.0 102.60 taken from parm10.dat Br-CK-N* 50.0 123.05 adapted H5 from parm10.dat Br-CK-NB 50.0 123.05 adapted H5 from parm10.dat DIHEDRAL Path V(kcal.mol-1.rad-1) Phase(deg.) Period Source CB-C -NA-CA 1 1.35000000e+00 180.0 2. adapted from parm10.dat i.e X-C-NA-X 5.4/4 CB-C -NA-H 1 1.35000000e+00 180.0 2. adapted from parm10.dat i.e X-C-NA-X 5.4/4 O -C -NA-CA 1 1.35000000e+00 180.0 2. adapted from parm10.dat i.e X-C-NA-X 5.4/4 O -C -NA-H 1 1.35000000e+00 180.0 2. adapted from parm10.dat i.e X-C-NA-X 5.4/4 NA-CA-N2-H 1 2.40000000e+00 180.0 2. adapted from parm10.dat i.e X-CA-N2-X 9.6/4 NC-CA-N2-H 1 2.40000000e+00 180.0 2. adapted from parm10.dat i.e X-CA-N2-X 9.6/4 N2-CA-NA-C 1 1.50000000e+00 180.0 2. adapted from parm10.dat i.e X-CA-NA-X 6.0/4 N2-CA-NA-H 1 1.50000000e+00 180.0 2. adapted from parm10.dat i.e X-CA-NA-X 6.0/4 NC-CA-NA-C 1 1.50000000e+00 180.0 2. adapted from parm10.dat i.e X-CA-NA-X 6.0/4 NC-CA-NA-H 1 1.50000000e+00 180.0 2. adapted from parm10.dat i.e X-CA-NA-X 6.0/4 N2-CA-NC-CB 1 4.80000000e+00 180.0 2. adapted from parm10.dat i.e X-CA-NC-X 9.6/2 NA-CA-NC-CB 1 4.80000000e+00 180.0 2. adapted from parm10.dat i.e X-CA-NC-X 9.6/2 CB-CB-C -NA 1 3.00000000e+00 180.0 2. adapted from parm10.dat i.e X-C-CB-X 12.0/4 CB-CB-C -O 1 3.00000000e+00 180.0 2. adapted from parm10.dat i.e X-C-CB-X 12.0/4 NB-CB-C -NA 1 3.00000000e+00 180.0 2. adapted from parm10.dat i.e X-C-CB-X 12.0/4 NB-CB-C -O 1 3.00000000e+00 180.0 2. adapted from parm10.dat i.e X-C-CB-X 12.0/4 C -CB-CB-N* 1 5.45000000e+00 180.0 2. adapted from parm10.dat i.e X-CB-CB-X 21.8/4 C -CB-CB-NC 1 5.45000000e+00 180.0 2. adapted from parm10.dat i.e X-CB-CB-X 21.8/4 N*-CB-CB-NB 1 5.45000000e+00 180.0 2. adapted from parm10.dat i.e X-CB-CB-X 21.8/4 NB-CB-CB-NC 1 5.45000000e+00 180.0 2. adapted from parm10.dat i.e X-CB-CB-X 21.8/4 CB-CB-N*-CK 1 1.65000000e+00 180.0 2. adapted from parm10.dat i.e X-CB-N*-X 6.6/4 CB-CB-N*-CT 1 1.65000000e+00 180.0 2. adapted from parm10.dat i.e X-CB-N*-X 6.6/4 NC-CB-N*-CK 1 1.65000000e+00 180.0 2. adapted from parm10.dat i.e X-CB-N*-X 6.6/4 NC-CB-N*-CT 1 1.65000000e+00 180.0 2. adapted from parm10.dat i.e X-CB-N*-X 6.6/4 C -CB-NB-CK 1 2.55000000e+00 180.0 2. adapted from parm10.dat i.e X-CB-NB-X 5.1/2 CB-CB-NB-CK 1 2.55000000e+00 180.0 2. adapted from parm10.dat i.e X-CB-NB-X 5.1/2 CB-CB-NC-CA 1 4.15000000e+00 180.0 2. adapted from parm10.dat i.e X-CB-NC-X 8.3/2 N*-CB-NC-CA 1 4.15000000e+00 180.0 2. adapted from parm10.dat i.e X-CB-NC-X 8.3/2 H1-CI-CT-CT 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CI-CT-X 1.4/9 H1-CI-CT-H1 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CI-CT-X 1.4/9 H1-CI-CT-OS 1 2.50000000e-01 0.0 1. taken from parm10.dat OS-CI-CT-CT 1 1.17804000e+00 191.0 -1. taken from parm10.dat OS-CI-CT-CT 1 9.21020000e-02 295.6 -2. taken from parm10.dat OS-CI-CT-CT 1 9.62830000e-01 348.1 3. taken from parm10.dat OS-CI-CT-H1 1 2.50000000e-01 0.0 1. taken from parm10.dat OS-CI-CT-OS 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CI-CT-X 1.4/9 CT-CI-OS-P 1 3.83333333e-01 0.0 3. adapted from parm10.dat i.e X-CI-OS-X 1.15/3 H1-CI-OS-P 1 3.83333333e-01 0.0 3. adapted from parm10.dat i.e X-CI-OS-X 1.15/3 Br-CK-N*-CB 1 1.70000000e+00 180.0 2. adapted from parm10.dat i.e X-CK-N*-X 6.8/4 Br-CK-N*-CT 1 1.70000000e+00 180.0 2. adapted from parm10.dat i.e X-CK-N*-X 6.8/4 NB-CK-N*-CB 1 1.70000000e+00 180.0 2. adapted from parm10.dat i.e X-CK-N*-X 6.8/4 NB-CK-N*-CT 1 1.70000000e+00 180.0 2. adapted from parm10.dat i.e X-CK-N*-X 6.8/4 Br-CK-NB-CB 1 1.00000000e+01 180.0 2. adapted from parm10.dat i.e X-CK-NB-X 20.0/2 N*-CK-NB-CB 1 1.00000000e+01 180.0 2. adapted from parm10.dat i.e X-CK-NB-X 20.0/2 CI-CT-CT-CT 1 1.80000000e-01 0.0 -3. taken from parm10.dat CI-CT-CT-CT 1 2.50000000e-01 180.0 -2. taken from parm10.dat CI-CT-CT-CT 1 2.00000000e-01 180.0 1. taken from parm10.dat CI-CT-CT-H1 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 CI-CT-CT-OH 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 CI-CT-CT-OS 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 CT-CT-CT-CT 1 1.80000000e-01 0.0 -3. taken from parm10.dat CT-CT-CT-CT 1 2.50000000e-01 180.0 -2. taken from parm10.dat CT-CT-CT-CT 1 2.00000000e-01 180.0 1. taken from parm10.dat CT-CT-CT-H1 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 CT-CT-CT-H2 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 CT-CT-CT-HC 1 1.60000000e-01 0.0 3. taken from parm10.dat CT-CT-CT-N* 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 CT-CT-CT-OH 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 CT-CT-CT-OS 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 H1-CT-CT-H1 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 H1-CT-CT-HC 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 H1-CT-CT-OH 1 0.00000000e+00 0.0 -3. taken from parm10.dat H1-CT-CT-OH 1 2.50000000e-01 0.0 1. taken from parm10.dat H1-CT-CT-OS 1 0.00000000e+00 0.0 -3. taken from parm10.dat H1-CT-CT-OS 1 2.50000000e-01 0.0 1. taken from parm10.dat H2-CT-CT-HC 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 HC-CT-CT-N* 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 HC-CT-CT-OH 1 0.00000000e+00 0.0 -3. taken from parm10.dat HC-CT-CT-OH 1 2.50000000e-01 0.0 1. taken from parm10.dat HC-CT-CT-OS 1 0.00000000e+00 0.0 -3. taken from parm10.dat HC-CT-CT-OS 1 2.50000000e-01 0.0 1. taken from parm10.dat OH-CT-CT-OS 1 1.44000000e-01 0.0 -3. taken from parm10.dat OH-CT-CT-OS 1 1.17500000e+00 0.0 2. taken from parm10.dat OS-CT-CT-OS 1 1.44000000e-01 0.0 -3. taken from parm10.dat OS-CT-CT-OS 1 1.17500000e+00 0.0 2. taken from parm10.dat CT-CT-N*-CB 1 0.00000000e+00 0.0 2. adapted from parm10.dat i.e X-CT-N*-X 0.0/6 CT-CT-N*-CK 1 0.00000000e+00 0.0 2. adapted from parm10.dat i.e X-CT-N*-X 0.0/6 H2-CT-N*-CB 1 0.00000000e+00 0.0 2. adapted from parm10.dat i.e X-CT-N*-X 0.0/6 H2-CT-N*-CK 1 0.00000000e+00 0.0 2. adapted from parm10.dat i.e X-CT-N*-X 0.0/6 OS-CT-N*-CB 1 0.00000000e+00 0.0 2. adapted from parm10.dat i.e X-CT-N*-X 0.0/6 OS-CT-N*-CK 1 0.00000000e+00 0.0 -2. taken from parm10.dat OS-CT-N*-CK 1 2.50000000e+00 0.0 1. taken from parm10.dat CT-CT-OH-HO 1 1.60000000e-01 0.0 -3. taken from parm10.dat CT-CT-OH-HO 1 2.50000000e-01 0.0 1. taken from parm10.dat H1-CT-OH-HO 1 1.66666667e-01 0.0 3. adapted from parm10.dat i.e X-CT-OH-X 0.5/3 CI-CT-OS-CT 1 3.83000000e-01 0.0 -3. taken from parm10.dat CI-CT-OS-CT 1 1.00000000e-01 180.0 2. taken from parm10.dat CT-CT-OS-CT 1 3.83000000e-01 0.0 -3. taken from parm10.dat CT-CT-OS-CT 1 1.00000000e-01 180.0 2. taken from parm10.dat CT-CT-OS-P 1 3.83333333e-01 0.0 3. adapted from parm10.dat i.e X-CT-OS-X 1.15/3 H1-CT-OS-CT 1 3.83333333e-01 0.0 3. adapted from parm10.dat i.e X-CT-OS-X 1.15/3 H1-CT-OS-P 1 3.83333333e-01 0.0 3. adapted from parm10.dat i.e X-CT-OS-X 1.15/3 H2-CT-OS-CT 1 3.83333333e-01 0.0 3. adapted from parm10.dat i.e X-CT-OS-X 1.15/3 N*-CT-OS-CT 1 3.83000000e-01 0.0 -3. taken from parm10.dat N*-CT-OS-CT 1 6.50000000e-01 0.0 2. taken from parm10.dat CI-OS-P -O2 1 2.50000000e-01 0.0 3. adapted from parm10.dat i.e X-OS-P-X 0.75/3 CI-OS-P -OS 1 1.85181000e-01 31.8 -1. taken from parm10.dat CI-OS-P -OS 1 1.25653100e+00 352.0 -2. taken from parm10.dat CI-OS-P -OS 1 3.54858000e-01 357.2 3. taken from parm10.dat CT-OS-P -O2 1 2.50000000e-01 0.0 3. adapted from parm10.dat i.e X-OS-P-X 0.75/3 CT-OS-P -OS 1 2.50000000e-01 0.0 -3. taken from parm10.dat CT-OS-P -OS 1 1.20000000e+00 0.0 2. taken from parm10.dat IMPROPER V(kcal.mol-1.rad-1) Phase(deg.) Period Source CB-NA-C -O 1.05000000e+01 180.0 2. adapted from parm10.dat i.e X-X-C-O N2-NA-CA-NC 1.10000000e+00 180.0 2. taken from parm10.dat CB-CK-N*-CT 1.00000000e+00 180.0 2. taken from parm10.dat C -CA-NA-H 1.00000000e+00 180.0 2. adapted from parm10.dat i.e X-X-NA-H NONBON R*(ang) Eps(kcal.mol-1) Source C 1.9080 0.08600000 taken from parm10.dat CA 1.9080 0.08600000 taken from parm10.dat CB 1.9080 0.08600000 taken from parm10.dat CI 1.9080 0.10940000 taken from parm10.dat CK 1.9080 0.08600000 taken from parm10.dat CT 1.9080 0.10940000 taken from parm10.dat H 0.6000 0.01570000 taken from parm10.dat H1 1.3870 0.01570000 taken from parm10.dat H2 1.2870 0.01570000 taken from parm10.dat HC 1.4870 0.01570000 taken from parm10.dat HO 0.0000 0.00000000 taken from parm10.dat N* 1.8240 0.17000000 taken from parm10.dat N2 1.8240 0.17000000 taken from parm10.dat NA 1.8240 0.17000000 taken from parm10.dat NB 1.8240 0.17000000 taken from parm10.dat NC 1.8240 0.17000000 taken from parm10.dat O 1.6612 0.21000000 taken from parm10.dat O2 1.6612 0.21000000 taken from parm10.dat OH 1.7210 0.21040000 taken from parm10.dat OS 1.6837 0.17000000 taken from parm10.dat P 2.1000 0.20000000 taken from parm10.dat
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