NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
539176 |
2ley   |
17733 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ley
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 142
_Distance_constraint_stats_list.Viol_count 271
_Distance_constraint_stats_list.Viol_total 298.407
_Distance_constraint_stats_list.Viol_max 0.192
_Distance_constraint_stats_list.Viol_rms 0.0211
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0053
_Distance_constraint_stats_list.Viol_average_violations_only 0.0551
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 LEU 0.118 0.083 8 0 "[ . 1 . 2]"
1 3 LEU 0.263 0.083 8 0 "[ . 1 . 2]"
1 4 CYS 0.782 0.073 15 0 "[ . 1 . 2]"
1 5 TYR 2.451 0.175 8 0 "[ . 1 . 2]"
1 6 CYS 0.007 0.007 4 0 "[ . 1 . 2]"
1 7 GLY 0.032 0.018 15 0 "[ . 1 . 2]"
1 8 LYS 1.489 0.186 11 0 "[ . 1 . 2]"
1 9 GLY 0.027 0.027 12 0 "[ . 1 . 2]"
1 10 HIS 1.477 0.186 11 0 "[ . 1 . 2]"
1 11 CYS 1.279 0.137 5 0 "[ . 1 . 2]"
1 12 LYS 0.476 0.078 6 0 "[ . 1 . 2]"
1 13 ARG 0.067 0.047 4 0 "[ . 1 . 2]"
1 14 GLY 0.182 0.080 4 0 "[ . 1 . 2]"
1 15 GLU 3.140 0.185 20 0 "[ . 1 . 2]"
1 16 ARG 1.162 0.151 6 0 "[ . 1 . 2]"
1 17 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ARG 0.013 0.011 1 0 "[ . 1 . 2]"
1 19 GLY 0.036 0.033 1 0 "[ . 1 . 2]"
1 20 THR 0.700 0.081 14 0 "[ . 1 . 2]"
1 21 CYS 1.031 0.093 1 0 "[ . 1 . 2]"
1 22 GLY 0.278 0.093 1 0 "[ . 1 . 2]"
1 23 ILE 1.039 0.111 10 0 "[ . 1 . 2]"
1 24 ARG 1.039 0.111 10 0 "[ . 1 . 2]"
1 25 PHE 2.686 0.192 8 0 "[ . 1 . 2]"
1 26 LEU 2.937 0.192 8 0 "[ . 1 . 2]"
1 27 TYR 0.632 0.060 13 0 "[ . 1 . 2]"
1 28 CYS 1.955 0.175 8 0 "[ . 1 . 2]"
1 29 CYS 0.835 0.073 17 0 "[ . 1 . 2]"
1 30 PRO 2.118 0.185 20 0 "[ . 1 . 2]"
1 31 ARG 1.302 0.112 10 0 "[ . 1 . 2]"
1 32 ARG 0.289 0.060 4 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 7 GLY HA3 1 8 LYS H 2.470 . 3.140 3.026 2.860 3.150 0.010 13 0 "[ . 1 . 2]" 1
2 1 7 GLY HA2 1 8 LYS H 2.470 . 3.140 2.204 2.159 2.286 . 0 0 "[ . 1 . 2]" 1
3 1 6 CYS HA 1 7 GLY H 2.145 . 2.490 2.122 2.097 2.161 . 0 0 "[ . 1 . 2]" 1
4 1 6 CYS HB3 1 7 GLY H 3.155 . 4.510 3.753 3.462 4.441 . 0 0 "[ . 1 . 2]" 1
5 1 5 TYR HA 1 6 CYS H 2.180 . 2.560 2.387 2.320 2.530 . 0 0 "[ . 1 . 2]" 1
6 1 18 ARG HA 1 19 GLY H 2.705 . 3.610 3.442 2.809 3.553 . 0 0 "[ . 1 . 2]" 1
7 1 20 THR HA 1 21 CYS H 2.195 . 2.590 2.233 2.183 2.373 . 0 0 "[ . 1 . 2]" 1
8 1 20 THR HB 1 21 CYS H 2.365 . 2.930 2.934 2.594 3.011 0.081 14 0 "[ . 1 . 2]" 1
9 1 21 CYS HB2 1 22 GLY H 3.030 . 4.260 3.479 2.608 4.353 0.093 1 0 "[ . 1 . 2]" 1
10 1 25 PHE HA 1 26 LEU H 2.160 . 2.520 2.162 2.125 2.231 . 0 0 "[ . 1 . 2]" 1
11 1 25 PHE HB3 1 26 LEU H 2.335 . 2.870 3.000 2.924 3.062 0.192 8 0 "[ . 1 . 2]" 1
12 1 25 PHE HB2 1 26 LEU H 3.170 . 4.540 4.130 3.959 4.192 . 0 0 "[ . 1 . 2]" 1
13 1 26 LEU QB 1 27 TYR H 3.515 . 5.230 3.036 2.570 3.767 . 0 0 "[ . 1 . 2]" 1
14 1 26 LEU HA 1 27 TYR H 2.180 . 2.560 2.248 2.153 2.330 . 0 0 "[ . 1 . 2]" 1
15 1 23 ILE HA 1 24 ARG H 2.365 . 2.930 2.086 2.071 2.102 . 0 0 "[ . 1 . 2]" 1
16 1 22 GLY HA3 1 23 ILE H 2.565 . 3.330 2.396 2.252 2.920 . 0 0 "[ . 1 . 2]" 1
17 1 5 TYR QB 1 6 CYS H 3.005 . 4.210 2.449 2.137 2.646 . 0 0 "[ . 1 . 2]" 1
18 1 10 HIS HA 1 11 CYS H 2.240 . 2.680 2.298 2.180 2.412 . 0 0 "[ . 1 . 2]" 1
19 1 10 HIS HB2 1 11 CYS H 2.735 . 3.670 2.683 2.354 3.025 . 0 0 "[ . 1 . 2]" 1
20 1 4 CYS HA 1 5 TYR H 2.195 . 2.590 2.222 2.160 2.300 . 0 0 "[ . 1 . 2]" 1
21 1 4 CYS HB2 1 5 TYR H 2.935 . 4.070 3.988 3.804 4.139 0.069 4 0 "[ . 1 . 2]" 1
22 1 4 CYS HB3 1 5 TYR H 2.380 . 2.960 2.964 2.768 3.033 0.073 15 0 "[ . 1 . 2]" 1
23 1 3 LEU QB 1 4 CYS H 3.175 . 4.550 3.582 2.788 4.023 . 0 0 "[ . 1 . 2]" 1
24 1 3 LEU HA 1 4 CYS H 2.160 . 2.520 2.294 2.128 2.583 0.063 11 0 "[ . 1 . 2]" 1
25 1 15 GLU HA 1 16 ARG H 2.210 . 2.620 2.356 2.169 2.678 0.058 3 0 "[ . 1 . 2]" 1
26 1 15 GLU HB3 1 16 ARG H 2.660 . 3.520 3.315 2.836 3.671 0.151 6 0 "[ . 1 . 2]" 1
27 1 16 ARG HA 1 17 VAL H 2.100 . 2.400 2.163 2.083 2.226 . 0 0 "[ . 1 . 2]" 1
28 1 16 ARG QB 1 17 VAL H 3.125 . 4.450 3.303 2.793 3.982 . 0 0 "[ . 1 . 2]" 1
29 1 28 CYS HB3 1 29 CYS H 3.200 . 4.600 2.993 2.651 3.287 . 0 0 "[ . 1 . 2]" 1
30 1 28 CYS HA 1 29 CYS H 2.130 . 2.460 2.208 2.150 2.332 . 0 0 "[ . 1 . 2]" 1
31 1 27 TYR HB3 1 28 CYS H 2.955 . 4.110 4.084 3.988 4.170 0.060 13 0 "[ . 1 . 2]" 1
32 1 5 TYR H 1 29 CYS HA 2.735 . 3.670 3.588 3.242 3.743 0.073 17 0 "[ . 1 . 2]" 1
33 1 5 TYR H 1 28 CYS H 2.315 . 2.830 2.914 2.868 3.005 0.175 8 0 "[ . 1 . 2]" 1
34 1 4 CYS HA 1 29 CYS HA 3.090 . 4.380 2.114 1.739 2.364 0.061 4 0 "[ . 1 . 2]" 1
35 1 6 CYS HA 1 28 CYS H 2.750 . 3.700 3.204 2.868 3.707 0.007 4 0 "[ . 1 . 2]" 1
36 1 6 CYS HA 1 27 TYR HA 2.860 . 3.920 2.440 2.094 3.121 . 0 0 "[ . 1 . 2]" 1
37 1 7 GLY H 1 27 TYR HA 3.140 . 4.480 3.410 2.852 3.682 . 0 0 "[ . 1 . 2]" 1
38 1 7 GLY H 1 26 LEU H 2.640 . 3.480 3.151 2.816 3.498 0.018 15 0 "[ . 1 . 2]" 1
39 1 16 ARG H 1 29 CYS H 2.410 . 3.020 3.002 2.666 3.077 0.057 18 0 "[ . 1 . 2]" 1
40 1 18 ARG H 1 28 CYS HA 3.370 . 4.940 3.030 2.324 3.611 . 0 0 "[ . 1 . 2]" 1
41 1 23 ILE H 1 25 PHE H 3.370 . 4.940 4.376 4.163 4.643 . 0 0 "[ . 1 . 2]" 1
42 1 19 GLY H 1 27 TYR H 2.845 . 3.890 3.179 2.865 3.923 0.033 1 0 "[ . 1 . 2]" 1
43 1 20 THR HA 1 27 TYR H 2.505 . 3.210 2.704 2.242 3.160 . 0 0 "[ . 1 . 2]" 1
44 1 21 CYS H 1 26 LEU HA 2.640 . 3.480 2.389 1.898 3.198 . 0 0 "[ . 1 . 2]" 1
45 1 24 ARG HA 1 25 PHE H 2.660 . 3.520 2.987 2.885 3.072 . 0 0 "[ . 1 . 2]" 1
46 1 18 ARG H 1 19 GLY H 2.315 . 2.830 2.088 1.798 2.542 0.002 4 0 "[ . 1 . 2]" 1
47 1 30 PRO HB2 1 31 ARG H 2.735 . 3.670 3.181 2.561 3.715 0.045 6 0 "[ . 1 . 2]" 1
48 1 23 ILE HB 1 24 ARG H 2.640 . 3.480 3.522 3.348 3.591 0.111 10 0 "[ . 1 . 2]" 1
49 1 21 CYS H 1 25 PHE HB2 2.875 . 3.950 3.707 3.018 3.968 0.018 4 0 "[ . 1 . 2]" 1
50 1 9 GLY H 1 25 PHE HA 2.705 . 3.610 2.895 2.586 3.637 0.027 12 0 "[ . 1 . 2]" 1
51 1 13 ARG HA 1 14 GLY H 2.315 . 2.830 2.260 2.122 2.446 . 0 0 "[ . 1 . 2]" 1
52 1 11 CYS HB3 1 12 LYS H 2.255 . 2.710 2.352 1.870 2.561 . 0 0 "[ . 1 . 2]" 1
53 1 24 ARG H 1 25 PHE H 2.350 . 2.900 2.638 2.537 2.818 . 0 0 "[ . 1 . 2]" 1
54 1 31 ARG H 1 32 ARG H 2.625 . 3.450 2.819 1.766 3.510 0.060 4 0 "[ . 1 . 2]" 1
55 1 8 LYS H 1 10 HIS H 2.795 . 3.790 3.858 3.678 3.976 0.186 11 0 "[ . 1 . 2]" 1
56 1 21 CYS H 1 22 GLY H 2.675 . 3.550 2.296 1.973 3.593 0.043 9 0 "[ . 1 . 2]" 1
57 1 21 CYS H 1 25 PHE H 3.170 . 4.540 4.297 4.023 4.446 . 0 0 "[ . 1 . 2]" 1
58 1 7 GLY H 1 28 CYS H 2.815 . 3.830 3.376 2.862 3.697 . 0 0 "[ . 1 . 2]" 1
59 1 22 GLY HA2 1 23 ILE H 2.565 . 3.330 2.782 2.277 2.923 . 0 0 "[ . 1 . 2]" 1
60 1 2 LEU HA 1 3 LEU H 2.270 . 2.740 2.432 2.107 2.823 0.083 8 0 "[ . 1 . 2]" 1
61 1 11 CYS HB2 1 12 LYS H 2.610 . 3.420 3.296 2.580 3.498 0.078 6 0 "[ . 1 . 2]" 1
62 1 11 CYS HA 1 12 LYS H 2.350 . 2.900 2.494 2.340 2.922 0.022 20 0 "[ . 1 . 2]" 1
63 1 12 LYS QB 1 13 ARG H 2.970 . 4.140 3.060 1.780 3.710 0.020 4 0 "[ . 1 . 2]" 1
64 1 12 LYS HA 1 13 ARG H 2.210 . 2.620 2.304 2.194 2.667 0.047 4 0 "[ . 1 . 2]" 1
65 1 15 GLU HA 1 31 ARG H 2.550 . 3.300 2.930 2.153 3.403 0.103 4 0 "[ . 1 . 2]" 1
66 1 13 ARG HA 1 15 GLU H 3.200 . 4.600 3.843 3.412 4.143 . 0 0 "[ . 1 . 2]" 1
67 1 9 GLY HA3 1 10 HIS H 2.720 . 3.640 2.806 2.706 2.935 . 0 0 "[ . 1 . 2]" 1
68 1 9 GLY HA2 1 10 HIS H 2.720 . 3.640 3.557 3.517 3.587 . 0 0 "[ . 1 . 2]" 1
69 1 30 PRO HB3 1 31 ARG H 2.735 . 3.670 3.565 2.631 3.782 0.112 10 0 "[ . 1 . 2]" 1
70 1 16 ARG H 1 30 PRO HA 3.650 . 5.500 3.166 2.376 3.799 . 0 0 "[ . 1 . 2]" 1
71 1 30 PRO HA 1 31 ARG H 2.115 . 2.430 2.209 2.084 2.486 0.056 8 0 "[ . 1 . 2]" 1
72 1 14 GLY H 1 15 GLU H 2.905 . 4.010 2.104 1.720 2.756 0.080 4 0 "[ . 1 . 2]" 1
73 1 17 VAL HA 1 18 ARG H 2.100 . 2.400 2.185 2.123 2.267 . 0 0 "[ . 1 . 2]" 1
74 1 18 ARG QD 1 19 GLY H 4.090 . 6.380 4.877 3.910 6.073 . 0 0 "[ . 1 . 2]" 1
75 1 18 ARG QG 1 19 GLY H 4.090 . 6.380 4.090 3.579 4.571 . 0 0 "[ . 1 . 2]" 1
76 1 26 LEU HG 1 27 TYR H 2.845 . 3.890 3.611 2.718 3.945 0.055 8 0 "[ . 1 . 2]" 1
77 1 16 ARG QG 1 17 VAL H 4.090 . 6.380 3.735 2.336 4.660 . 0 0 "[ . 1 . 2]" 1
78 1 16 ARG QB 1 29 CYS H 3.670 . 5.540 3.759 3.018 4.605 . 0 0 "[ . 1 . 2]" 1
79 1 5 TYR QD 1 28 CYS HB2 4.720 . 7.640 3.428 2.315 4.850 . 0 0 "[ . 1 . 2]" 1
80 1 5 TYR QE 1 28 CYS HB2 4.360 . 6.920 3.309 2.189 4.528 . 0 0 "[ . 1 . 2]" 1
81 1 18 ARG QB 1 27 TYR QD 4.925 . 8.050 2.179 1.789 3.473 0.011 1 0 "[ . 1 . 2]" 1
82 1 4 CYS HB2 1 27 TYR QE 4.280 . 6.760 3.284 2.868 3.755 . 0 0 "[ . 1 . 2]" 1
83 1 4 CYS HB2 1 27 TYR QD 4.270 . 6.740 4.764 3.826 5.317 . 0 0 "[ . 1 . 2]" 1
84 1 4 CYS HB3 1 27 TYR QE 4.715 . 7.630 3.061 2.601 3.350 . 0 0 "[ . 1 . 2]" 1
85 1 19 GLY H 1 27 TYR HB2 3.245 . 4.690 3.769 3.282 4.691 0.001 1 0 "[ . 1 . 2]" 1
86 1 5 TYR QE 1 7 GLY HA2 4.005 . 6.210 3.781 2.132 4.849 . 0 0 "[ . 1 . 2]" 1
87 1 5 TYR QD 1 7 GLY HA2 4.365 . 6.930 3.525 2.906 4.125 . 0 0 "[ . 1 . 2]" 1
88 1 5 TYR QE 1 7 GLY HA3 4.005 . 6.210 4.137 3.162 4.997 . 0 0 "[ . 1 . 2]" 1
89 1 5 TYR QD 1 7 GLY HA3 4.365 . 6.930 4.166 3.850 4.528 . 0 0 "[ . 1 . 2]" 1
90 1 4 CYS HA 1 5 TYR QD 4.505 . 7.210 4.230 3.855 4.480 . 0 0 "[ . 1 . 2]" 1
91 1 8 LYS HA 1 25 PHE QD 4.495 . 7.190 3.435 1.798 4.300 0.002 13 0 "[ . 1 . 2]" 1
92 1 5 TYR QD 1 6 CYS H 4.395 . 6.990 3.536 2.943 3.989 . 0 0 "[ . 1 . 2]" 1
93 1 27 TYR QD 1 28 CYS H 4.690 . 7.580 3.183 2.750 3.462 . 0 0 "[ . 1 . 2]" 1
94 1 5 TYR QE 1 6 CYS H 4.715 . 7.630 5.765 5.160 6.179 . 0 0 "[ . 1 . 2]" 1
95 1 11 CYS HB3 1 28 CYS HB3 2.860 . 3.920 2.659 2.300 3.554 . 0 0 "[ . 1 . 2]" 1
96 1 11 CYS HB3 1 15 GLU HB2 2.860 . 3.920 3.178 1.833 4.057 0.137 5 0 "[ . 1 . 2]" 1
97 1 12 LYS QG 1 13 ARG H 3.935 . 6.070 3.225 2.120 4.463 . 0 0 "[ . 1 . 2]" 1
98 1 12 LYS QD 1 13 ARG H 3.965 . 6.130 4.297 2.500 5.152 . 0 0 "[ . 1 . 2]" 1
99 1 5 TYR H 1 28 CYS HB2 3.245 . 4.690 3.661 3.373 4.201 . 0 0 "[ . 1 . 2]" 1
100 1 4 CYS HA 1 30 PRO HD2 3.480 . 5.160 2.845 2.327 3.606 . 0 0 "[ . 1 . 2]" 1
101 1 4 CYS HA 1 30 PRO HD3 3.480 . 5.160 3.126 2.320 4.246 . 0 0 "[ . 1 . 2]" 1
102 1 29 CYS HA 1 30 PRO HD2 2.440 . 3.080 2.153 1.870 2.647 . 0 0 "[ . 1 . 2]" 1
103 1 29 CYS HA 1 30 PRO HD3 2.440 . 3.080 2.336 1.784 2.998 0.016 16 0 "[ . 1 . 2]" 1
104 1 8 LYS QB 1 25 PHE QD 5.150 . 8.500 4.478 3.565 5.481 . 0 0 "[ . 1 . 2]" 1
105 1 8 LYS QB 1 25 PHE QE 5.150 . 8.500 3.884 2.875 5.242 . 0 0 "[ . 1 . 2]" 1
106 1 6 CYS HA 1 27 TYR QD 4.720 . 7.640 2.902 2.345 3.496 . 0 0 "[ . 1 . 2]" 1
107 1 7 GLY H 1 25 PHE HB3 3.650 . 5.500 4.664 3.432 5.256 . 0 0 "[ . 1 . 2]" 1
108 1 5 TYR QE 1 28 CYS HB3 4.530 . 7.260 4.324 3.253 5.791 . 0 0 "[ . 1 . 2]" 1
109 1 18 ARG QB 1 27 TYR QE 5.155 . 8.510 3.852 3.374 4.981 . 0 0 "[ . 1 . 2]" 1
110 1 5 TYR QD 1 28 CYS HB3 4.720 . 7.640 4.980 3.927 6.188 . 0 0 "[ . 1 . 2]" 1
111 1 11 CYS HB3 1 15 GLU HB3 3.295 . 4.790 3.908 2.692 4.756 . 0 0 "[ . 1 . 2]" 1
112 1 17 VAL QG 1 18 ARG H 4.045 . 6.290 2.569 2.068 3.450 . 0 0 "[ . 1 . 2]" 1
113 1 20 THR MG 1 21 CYS H 3.840 . 5.880 3.640 3.409 3.712 . 0 0 "[ . 1 . 2]" 1
114 1 26 LEU QD 1 27 TYR H 4.715 . 7.630 3.587 2.378 4.029 . 0 0 "[ . 1 . 2]" 1
115 1 23 ILE MG 1 24 ARG H 3.590 . 5.380 3.887 3.812 3.985 . 0 0 "[ . 1 . 2]" 1
116 1 11 CYS H 1 26 LEU QD 4.715 . 7.630 2.939 2.033 4.093 . 0 0 "[ . 1 . 2]" 1
117 1 17 VAL QG 1 19 GLY H 3.780 . 5.760 2.838 1.888 4.328 . 0 0 "[ . 1 . 2]" 1
118 1 20 THR MG 1 26 LEU HA 4.165 . 6.530 3.357 2.445 4.170 . 0 0 "[ . 1 . 2]" 1
119 1 17 VAL QG 1 18 ARG HA 4.230 . 6.660 3.661 3.170 4.033 . 0 0 "[ . 1 . 2]" 1
120 1 17 VAL HA 1 26 LEU QD 4.625 . 7.450 3.965 2.672 4.955 . 0 0 "[ . 1 . 2]" 1
121 1 17 VAL QG 1 27 TYR H 4.570 . 7.340 4.185 3.374 5.624 . 0 0 "[ . 1 . 2]" 1
122 1 10 HIS HA 1 26 LEU QD 3.940 . 6.080 2.462 1.809 3.627 . 0 0 "[ . 1 . 2]" 1
123 1 20 THR HA 1 26 LEU QD 4.670 . 7.540 3.594 2.032 4.436 . 0 0 "[ . 1 . 2]" 1
124 1 4 CYS HA 1 30 PRO QD 3.225 . 4.650 2.557 2.153 2.965 . 0 0 "[ . 1 . 2]" 1
125 1 5 TYR QD 1 7 GLY QA 4.290 . 6.780 3.333 2.842 3.798 . 0 0 "[ . 1 . 2]" 1
126 1 5 TYR QE 1 7 GLY QA 3.920 . 6.040 3.473 2.100 4.367 . 0 0 "[ . 1 . 2]" 1
127 1 7 GLY QA 1 8 LYS H 2.310 . 2.820 2.152 2.123 2.199 . 0 0 "[ . 1 . 2]" 1
128 1 8 LYS QD 1 25 PHE QD 5.150 . 8.500 4.471 2.510 5.973 . 0 0 "[ . 1 . 2]" 1
129 1 8 LYS QD 1 25 PHE QE 5.150 . 8.500 3.488 2.456 4.618 . 0 0 "[ . 1 . 2]" 1
130 1 8 LYS QD 1 25 PHE HZ 4.090 . 6.380 3.675 2.670 4.614 . 0 0 "[ . 1 . 2]" 1
131 1 11 CYS HB3 1 15 GLU QG 2.850 . 3.900 2.738 1.725 3.922 0.075 2 0 "[ . 1 . 2]" 1
132 1 12 LYS H 1 15 GLU QG 4.090 . 6.380 2.906 2.265 3.906 . 0 0 "[ . 1 . 2]" 1
133 1 15 GLU HB2 1 30 PRO QB 2.865 . 3.930 3.978 3.828 4.115 0.185 20 0 "[ . 1 . 2]" 1
134 1 15 GLU QG 1 16 ARG H 4.090 . 6.380 3.801 2.592 4.262 . 0 0 "[ . 1 . 2]" 1
135 1 18 ARG QG 1 27 TYR QD 4.400 . 7.000 2.961 1.925 5.348 . 0 0 "[ . 1 . 2]" 1
136 1 18 ARG QG 1 27 TYR QE 5.155 . 8.510 3.771 2.557 6.445 . 0 0 "[ . 1 . 2]" 1
137 1 19 GLY QA 1 20 THR H 2.500 . 3.200 2.214 2.136 2.310 . 0 0 "[ . 1 . 2]" 1
138 1 22 GLY QA 1 23 ILE H 2.390 . 2.980 2.227 2.182 2.287 . 0 0 "[ . 1 . 2]" 1
139 1 22 GLY QA 1 25 PHE QD 5.150 . 8.500 3.926 1.973 4.669 . 0 0 "[ . 1 . 2]" 1
140 1 29 CYS HA 1 30 PRO QD 2.320 . 2.840 1.887 1.758 1.983 0.042 16 0 "[ . 1 . 2]" 1
141 1 29 CYS QB 1 30 PRO QD 3.595 . 5.390 3.328 2.848 3.710 . 0 0 "[ . 1 . 2]" 1
142 1 30 PRO QB 1 32 ARG H 3.420 . 5.040 3.197 2.295 4.773 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 26
_Distance_constraint_stats_list.Viol_count 192
_Distance_constraint_stats_list.Viol_total 157.769
_Distance_constraint_stats_list.Viol_max 0.180
_Distance_constraint_stats_list.Viol_rms 0.0277
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0152
_Distance_constraint_stats_list.Viol_average_violations_only 0.0411
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 5 TYR 0.269 0.041 15 0 "[ . 1 . 2]"
1 7 GLY 1.982 0.132 18 0 "[ . 1 . 2]"
1 8 LYS 0.036 0.022 16 0 "[ . 1 . 2]"
1 10 HIS 0.036 0.022 16 0 "[ . 1 . 2]"
1 12 LYS 2.901 0.180 20 0 "[ . 1 . 2]"
1 15 GLU 2.901 0.180 20 0 "[ . 1 . 2]"
1 16 ARG 0.275 0.047 14 0 "[ . 1 . 2]"
1 18 ARG 0.385 0.088 17 0 "[ . 1 . 2]"
1 19 GLY 0.281 0.069 6 0 "[ . 1 . 2]"
1 21 CYS 0.557 0.072 10 0 "[ . 1 . 2]"
1 22 GLY 1.203 0.124 3 0 "[ . 1 . 2]"
1 25 PHE 1.760 0.124 3 0 "[ . 1 . 2]"
1 26 LEU 1.982 0.132 18 0 "[ . 1 . 2]"
1 27 TYR 0.666 0.088 17 0 "[ . 1 . 2]"
1 28 CYS 0.269 0.041 15 0 "[ . 1 . 2]"
1 29 CYS 0.275 0.047 14 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 5 TYR H 1 28 CYS O 1.900 . 2.000 1.857 1.785 1.978 0.015 5 0 "[ . 1 . 2]" 2
2 1 5 TYR N 1 28 CYS O 2.400 . 3.000 2.804 2.713 2.928 . 0 0 "[ . 1 . 2]" 2
3 1 5 TYR O 1 28 CYS H 1.900 . 2.000 1.856 1.759 2.035 0.041 15 0 "[ . 1 . 2]" 2
4 1 5 TYR O 1 28 CYS N 2.400 . 3.000 2.814 2.728 3.021 0.021 4 0 "[ . 1 . 2]" 2
5 1 7 GLY H 1 26 LEU O 1.900 . 2.000 1.761 1.691 1.875 0.109 2 0 "[ . 1 . 2]" 2
6 1 7 GLY N 1 26 LEU O 2.400 . 3.000 2.639 2.605 2.682 . 0 0 "[ . 1 . 2]" 2
7 1 7 GLY O 1 26 LEU H 1.900 . 2.000 2.030 1.857 2.132 0.132 18 0 "[ . 1 . 2]" 2
8 1 7 GLY O 1 26 LEU N 2.400 . 3.000 2.987 2.817 3.073 0.073 18 0 "[ . 1 . 2]" 2
9 1 12 LYS H 1 15 GLU OE1 1.900 . 2.000 1.789 1.708 1.963 0.092 15 0 "[ . 1 . 2]" 2
10 1 12 LYS N 1 15 GLU OE1 2.400 . 3.000 2.728 2.637 2.859 . 0 0 "[ . 1 . 2]" 2
11 1 12 LYS O 1 15 GLU H 1.900 . 2.000 2.062 1.865 2.180 0.180 20 0 "[ . 1 . 2]" 2
12 1 12 LYS O 1 15 GLU N 2.400 . 3.000 3.007 2.838 3.104 0.104 4 0 "[ . 1 . 2]" 2
13 1 16 ARG H 1 29 CYS O 1.900 . 2.000 1.898 1.794 2.047 0.047 14 0 "[ . 1 . 2]" 2
14 1 16 ARG N 1 29 CYS O 2.400 . 3.000 2.859 2.729 3.018 0.018 16 0 "[ . 1 . 2]" 2
15 1 16 ARG O 1 29 CYS H 1.900 . 2.000 1.868 1.769 2.027 0.031 20 0 "[ . 1 . 2]" 2
16 1 16 ARG O 1 29 CYS N 2.400 . 3.000 2.808 2.719 2.915 . 0 0 "[ . 1 . 2]" 2
17 1 19 GLY O 1 27 TYR H 1.900 . 2.000 1.873 1.731 2.019 0.069 6 0 "[ . 1 . 2]" 2
18 1 19 GLY O 1 27 TYR N 2.400 . 3.000 2.771 2.669 2.918 . 0 0 "[ . 1 . 2]" 2
19 1 21 CYS H 1 25 PHE O 1.900 . 2.000 2.008 1.842 2.072 0.072 10 0 "[ . 1 . 2]" 2
20 1 21 CYS N 1 25 PHE O 2.400 . 3.000 2.932 2.801 3.040 0.040 10 0 "[ . 1 . 2]" 2
21 1 22 GLY O 1 25 PHE H 1.900 . 2.000 2.051 1.949 2.124 0.124 3 0 "[ . 1 . 2]" 2
22 1 22 GLY O 1 25 PHE N 2.400 . 3.000 2.991 2.898 3.020 0.020 20 0 "[ . 1 . 2]" 2
23 1 18 ARG H 1 27 TYR O 1.900 . 2.000 1.828 1.746 2.088 0.088 17 0 "[ . 1 . 2]" 2
24 1 18 ARG N 1 27 TYR O 2.400 . 3.000 2.779 2.709 2.994 . 0 0 "[ . 1 . 2]" 2
25 1 8 LYS O 1 10 HIS H 1.900 . 2.000 1.942 1.843 2.022 0.022 16 0 "[ . 1 . 2]" 2
26 1 8 LYS O 1 10 HIS N 2.400 . 3.000 2.794 2.727 2.869 . 0 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 3:07:36 PM GMT (wattos1)