NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
643105 |
6u6g   |
30660 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6u6g
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 171
_Distance_constraint_stats_list.Viol_count 155
_Distance_constraint_stats_list.Viol_total 34.637
_Distance_constraint_stats_list.Viol_max 0.050
_Distance_constraint_stats_list.Viol_rms 0.0034
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0006
_Distance_constraint_stats_list.Viol_average_violations_only 0.0118
_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 PHE 0.128 0.020 9 0 "[ . 1 . ]"
1 3 ILE 0.214 0.021 12 0 "[ . 1 . ]"
1 4 GLN 0.059 0.018 6 0 "[ . 1 . ]"
1 5 LEU 0.006 0.005 17 0 "[ . 1 . ]"
1 6 SER 0.088 0.015 18 0 "[ . 1 . ]"
1 7 LYS 0.088 0.015 18 0 "[ . 1 . ]"
1 8 PRO 0.072 0.020 19 0 "[ . 1 . ]"
1 9 CYS 0.022 0.013 8 0 "[ . 1 . ]"
1 10 ILE 0.084 0.019 8 0 "[ . 1 . ]"
1 11 SER 0.081 0.019 8 0 "[ . 1 . ]"
1 12 ASP 0.037 0.008 5 0 "[ . 1 . ]"
1 13 LYS 0.017 0.014 18 0 "[ . 1 . ]"
1 14 GLU 0.033 0.008 5 0 "[ . 1 . ]"
1 15 CYS 0.070 0.026 10 0 "[ . 1 . ]"
1 16 SER 0.018 0.014 13 0 "[ . 1 . ]"
1 17 ILE 0.012 0.007 19 0 "[ . 1 . ]"
1 18 VAL 0.223 0.050 12 0 "[ . 1 . ]"
1 19 LYS 0.198 0.033 12 0 "[ . 1 . ]"
1 20 ASN 0.116 0.025 16 0 "[ . 1 . ]"
1 21 TYR 0.286 0.043 4 0 "[ . 1 . ]"
1 22 ARG 0.190 0.043 4 0 "[ . 1 . ]"
1 23 ALA 0.102 0.026 10 0 "[ . 1 . ]"
1 24 ARG 0.013 0.009 13 0 "[ . 1 . ]"
1 25 CYS 0.044 0.009 13 0 "[ . 1 . ]"
1 26 ARG 0.003 0.003 15 0 "[ . 1 . ]"
1 27 LYS 0.000 0.000 . 0 "[ . 1 . ]"
1 28 GLY 0.012 0.008 13 0 "[ . 1 . ]"
1 29 TYR 0.175 0.020 19 0 "[ . 1 . ]"
1 30 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 31 VAL 0.065 0.020 3 0 "[ . 1 . ]"
1 32 ARG 0.093 0.020 3 0 "[ . 1 . ]"
1 33 ARG 0.027 0.016 2 0 "[ . 1 . ]"
1 34 ARG 0.000 0.000 . 0 "[ . 1 . ]"
1 35 ILE 0.341 0.044 17 0 "[ . 1 . ]"
1 36 ARG 0.043 0.028 13 0 "[ . 1 . ]"
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 2 PHE H 1 3 ILE HA 4.570 . 4.570 4.524 4.212 4.590 0.020 9 0 "[ . 1 . ]" 1
2 1 2 PHE HA 1 3 ILE H 3.180 . 3.180 2.360 2.154 3.100 . 0 0 "[ . 1 . ]" 1
3 1 2 PHE HB2 1 3 ILE H 5.390 . 5.390 4.306 3.035 4.608 . 0 0 "[ . 1 . ]" 1
4 1 2 PHE HB3 1 3 ILE H 5.390 . 5.390 4.194 3.507 4.504 . 0 0 "[ . 1 . ]" 1
5 1 3 ILE H 1 3 ILE HB 3.650 . 3.650 3.020 2.416 3.671 0.021 12 0 "[ . 1 . ]" 1
6 1 3 ILE H 1 3 ILE HG12 4.930 . 4.930 3.211 1.930 4.725 . 0 0 "[ . 1 . ]" 1
7 1 3 ILE H 1 3 ILE HG13 4.930 . 4.930 3.212 1.805 4.670 . 0 0 "[ . 1 . ]" 1
8 1 3 ILE H 1 3 ILE MD 5.500 . 5.500 3.719 1.993 4.593 . 0 0 "[ . 1 . ]" 1
9 1 3 ILE HA 1 4 GLN H 2.800 . 2.800 2.322 2.123 2.818 0.018 6 0 "[ . 1 . ]" 1
10 1 4 GLN H 1 4 GLN HB2 4.080 . 4.080 2.966 2.418 3.916 . 0 0 "[ . 1 . ]" 1
11 1 4 GLN H 1 4 GLN HB3 4.080 . 4.080 3.309 2.449 4.015 . 0 0 "[ . 1 . ]" 1
12 1 3 ILE MG 1 4 GLN H 4.380 . 4.380 3.707 2.505 4.385 0.005 7 0 "[ . 1 . ]" 1
13 1 6 SER HA 1 7 LYS H 3.260 . 3.260 2.305 2.100 2.779 . 0 0 "[ . 1 . ]" 1
14 1 9 CYS H 1 29 TYR HA 4.200 . 4.200 3.514 2.414 4.213 0.013 8 0 "[ . 1 . ]" 1
15 1 8 PRO HA 1 9 CYS H 3.010 . 3.010 2.591 2.167 2.922 . 0 0 "[ . 1 . ]" 1
16 1 9 CYS HA 1 10 ILE H 3.220 . 3.220 2.591 2.348 2.676 . 0 0 "[ . 1 . ]" 1
17 1 10 ILE H 1 10 ILE HB 3.680 . 3.680 3.050 2.399 3.683 0.003 12 0 "[ . 1 . ]" 1
18 1 10 ILE H 1 10 ILE MG 4.210 . 4.210 2.916 1.960 3.820 . 0 0 "[ . 1 . ]" 1
19 1 10 ILE HB 1 11 SER H 3.870 . 3.870 2.998 1.952 3.880 0.010 19 0 "[ . 1 . ]" 1
20 1 10 ILE MG 1 11 SER H 4.660 . 4.660 2.782 1.781 3.699 0.019 8 0 "[ . 1 . ]" 1
21 1 12 ASP H 1 13 LYS H 3.640 . 3.640 2.782 2.647 2.935 . 0 0 "[ . 1 . ]" 1
22 1 12 ASP H 1 12 ASP HB2 3.790 . 3.790 3.030 2.295 3.599 . 0 0 "[ . 1 . ]" 1
23 1 12 ASP H 1 12 ASP HB3 3.790 . 3.790 2.753 2.357 3.622 . 0 0 "[ . 1 . ]" 1
24 1 13 LYS H 1 13 LYS HG2 5.250 . 5.250 3.575 2.030 4.619 . 0 0 "[ . 1 . ]" 1
25 1 13 LYS H 1 13 LYS HG3 5.250 . 5.250 3.456 1.804 4.504 . 0 0 "[ . 1 . ]" 1
26 1 13 LYS H 1 14 GLU H 3.520 . 3.520 2.698 2.577 2.850 . 0 0 "[ . 1 . ]" 1
27 1 12 ASP HA 1 14 GLU H 3.970 . 3.970 3.897 3.637 3.978 0.008 5 0 "[ . 1 . ]" 1
28 1 15 CYS H 1 16 SER H 3.890 . 3.890 2.828 2.456 3.904 0.014 13 0 "[ . 1 . ]" 1
29 1 12 ASP HA 1 15 CYS H 4.290 . 4.290 3.187 2.899 3.626 . 0 0 "[ . 1 . ]" 1
30 1 14 GLU HB2 1 15 CYS H 4.870 . 4.870 3.315 2.436 4.074 . 0 0 "[ . 1 . ]" 1
31 1 14 GLU HB3 1 15 CYS H 4.870 . 4.870 3.342 2.499 4.143 . 0 0 "[ . 1 . ]" 1
32 1 16 SER HB2 1 17 ILE H 5.190 . 5.190 4.202 3.255 4.616 . 0 0 "[ . 1 . ]" 1
33 1 16 SER HB3 1 17 ILE H 5.190 . 5.190 3.971 2.095 4.556 . 0 0 "[ . 1 . ]" 1
34 1 17 ILE H 1 17 ILE HB 3.760 . 3.760 3.041 2.516 3.761 0.001 5 0 "[ . 1 . ]" 1
35 1 17 ILE H 1 17 ILE MG 4.520 . 4.520 2.736 1.868 3.873 . 0 0 "[ . 1 . ]" 1
36 1 17 ILE H 1 17 ILE MD 5.040 . 5.040 3.983 1.793 4.908 0.007 19 0 "[ . 1 . ]" 1
37 1 17 ILE HA 1 18 VAL H 3.560 . 3.560 2.703 2.090 3.564 0.004 4 0 "[ . 1 . ]" 1
38 1 18 VAL H 1 18 VAL HB 3.790 . 3.790 3.188 2.536 3.840 0.050 12 0 "[ . 1 . ]" 1
39 1 18 VAL H 1 18 VAL MG1 4.610 . 4.610 3.036 1.912 3.815 . 0 0 "[ . 1 . ]" 1
40 1 18 VAL H 1 18 VAL MG2 4.610 . 4.610 2.482 1.871 3.912 . 0 0 "[ . 1 . ]" 1
41 1 18 VAL HB 1 19 LYS H 4.430 . 4.430 3.694 2.603 4.446 0.016 19 0 "[ . 1 . ]" 1
42 1 18 VAL MG1 1 19 LYS H 4.820 . 4.820 3.619 2.062 4.281 . 0 0 "[ . 1 . ]" 1
43 1 18 VAL MG2 1 19 LYS H 4.820 . 4.820 3.738 1.796 4.339 0.004 12 0 "[ . 1 . ]" 1
44 1 19 LYS HA 1 20 ASN H 3.230 . 3.230 2.715 2.159 3.251 0.021 8 0 "[ . 1 . ]" 1
45 1 20 ASN H 1 21 TYR H 3.730 . 3.730 3.086 2.295 3.755 0.025 16 0 "[ . 1 . ]" 1
46 1 21 TYR H 1 21 TYR HD1 5.500 . 5.500 4.020 2.092 5.508 0.008 2 0 "[ . 1 . ]" 1
47 1 21 TYR H 1 21 TYR HD2 5.500 . 5.500 3.903 2.025 5.332 . 0 0 "[ . 1 . ]" 1
48 1 19 LYS HA 1 21 TYR H 4.930 . 4.930 4.380 3.364 4.937 0.007 13 0 "[ . 1 . ]" 1
49 1 22 ARG H 1 22 ARG HG2 5.500 . 5.500 3.888 1.901 5.174 . 0 0 "[ . 1 . ]" 1
50 1 22 ARG H 1 22 ARG HG3 5.500 . 5.500 4.007 2.741 5.180 . 0 0 "[ . 1 . ]" 1
51 1 22 ARG HG2 1 23 ALA H 5.500 . 5.500 4.572 3.399 5.460 . 0 0 "[ . 1 . ]" 1
52 1 22 ARG HG3 1 23 ALA H 5.500 . 5.500 4.378 2.004 5.517 0.017 5 0 "[ . 1 . ]" 1
53 1 22 ARG HA 1 23 ALA H 3.080 . 3.080 2.212 2.049 2.456 . 0 0 "[ . 1 . ]" 1
54 1 23 ALA HA 1 24 ARG H 3.330 . 3.330 2.258 2.146 2.485 . 0 0 "[ . 1 . ]" 1
55 1 24 ARG H 1 24 ARG HG2 5.440 . 5.440 4.052 2.692 4.678 . 0 0 "[ . 1 . ]" 1
56 1 24 ARG H 1 24 ARG HG3 5.440 . 5.440 4.328 2.842 5.013 . 0 0 "[ . 1 . ]" 1
57 1 23 ALA MB 1 24 ARG H 3.900 . 3.900 2.853 2.189 3.319 . 0 0 "[ . 1 . ]" 1
58 1 24 ARG HA 1 25 CYS H 3.190 . 3.190 2.157 2.119 2.210 . 0 0 "[ . 1 . ]" 1
59 1 12 ASP HA 1 25 CYS H 4.790 . 4.790 3.576 2.521 4.639 . 0 0 "[ . 1 . ]" 1
60 1 24 ARG HG2 1 25 CYS H 5.500 . 5.500 4.274 2.949 5.246 . 0 0 "[ . 1 . ]" 1
61 1 24 ARG HG3 1 25 CYS H 5.500 . 5.500 4.538 2.659 5.509 0.009 13 0 "[ . 1 . ]" 1
62 1 26 ARG HA 1 27 LYS H 2.940 . 2.940 2.184 2.129 2.242 . 0 0 "[ . 1 . ]" 1
63 1 27 LYS H 1 27 LYS HG2 4.750 . 4.750 3.333 2.742 4.522 . 0 0 "[ . 1 . ]" 1
64 1 27 LYS H 1 27 LYS HG3 4.750 . 4.750 3.392 2.719 4.435 . 0 0 "[ . 1 . ]" 1
65 1 27 LYS H 1 28 GLY H 3.740 . 3.740 2.710 2.617 2.810 . 0 0 "[ . 1 . ]" 1
66 1 26 ARG H 1 29 TYR H 3.650 . 3.650 3.234 2.768 3.653 0.003 15 0 "[ . 1 . ]" 1
67 1 29 TYR H 1 29 TYR HD1 4.170 . 4.170 3.341 2.434 4.190 0.020 10 0 "[ . 1 . ]" 1
68 1 29 TYR H 1 29 TYR HB2 4.020 . 4.020 2.514 2.259 3.246 . 0 0 "[ . 1 . ]" 1
69 1 29 TYR H 1 29 TYR HB3 4.020 . 4.020 3.399 2.496 3.751 . 0 0 "[ . 1 . ]" 1
70 1 29 TYR HA 1 30 CYS H 3.020 . 3.020 2.290 2.160 2.500 . 0 0 "[ . 1 . ]" 1
71 1 24 ARG H 1 31 VAL H 4.220 . 4.220 3.297 2.893 3.719 . 0 0 "[ . 1 . ]" 1
72 1 30 CYS HA 1 31 VAL H 3.120 . 3.120 2.139 2.113 2.193 . 0 0 "[ . 1 . ]" 1
73 1 31 VAL H 1 31 VAL HB 3.950 . 3.950 2.966 2.583 3.852 . 0 0 "[ . 1 . ]" 1
74 1 31 VAL HA 1 32 ARG H 3.150 . 3.150 2.155 2.109 2.245 . 0 0 "[ . 1 . ]" 1
75 1 31 VAL HB 1 32 ARG H 4.260 . 4.260 4.010 2.945 4.280 0.020 3 0 "[ . 1 . ]" 1
76 1 32 ARG H 1 33 ARG H 4.370 . 4.370 4.292 4.046 4.386 0.016 2 0 "[ . 1 . ]" 1
77 1 23 ALA HA 1 33 ARG H 4.510 . 4.510 3.414 1.886 4.390 . 0 0 "[ . 1 . ]" 1
78 1 32 ARG HA 1 33 ARG H 3.230 . 3.230 2.154 2.099 2.268 . 0 0 "[ . 1 . ]" 1
79 1 33 ARG HA 1 34 ARG H 3.220 . 3.220 2.265 2.152 2.711 . 0 0 "[ . 1 . ]" 1
80 1 34 ARG H 1 34 ARG HG2 5.370 . 5.370 3.111 1.826 4.685 . 0 0 "[ . 1 . ]" 1
81 1 34 ARG H 1 34 ARG HG3 5.370 . 5.370 3.543 2.733 4.642 . 0 0 "[ . 1 . ]" 1
82 1 35 ILE H 1 36 ARG H 3.590 . 3.590 2.766 1.986 3.618 0.028 13 0 "[ . 1 . ]" 1
83 1 35 ILE H 1 35 ILE HB 3.310 . 3.310 2.623 2.395 3.259 . 0 0 "[ . 1 . ]" 1
84 1 35 ILE H 1 35 ILE MG 4.580 . 4.580 3.021 1.794 3.864 0.006 15 0 "[ . 1 . ]" 1
85 1 36 ARG H 1 36 ARG HB2 4.180 . 4.180 2.995 2.422 3.907 . 0 0 "[ . 1 . ]" 1
86 1 36 ARG H 1 36 ARG HB3 4.180 . 4.180 3.387 2.593 3.874 . 0 0 "[ . 1 . ]" 1
87 1 36 ARG H 1 36 ARG HG2 5.200 . 5.200 3.933 2.313 5.206 0.006 3 0 "[ . 1 . ]" 1
88 1 36 ARG H 1 36 ARG HG3 5.200 . 5.200 3.945 2.922 4.942 . 0 0 "[ . 1 . ]" 1
89 1 35 ILE MG 1 36 ARG H 4.730 . 4.730 3.187 2.042 4.244 . 0 0 "[ . 1 . ]" 1
90 1 4 GLN H 1 4 GLN HG2 5.300 . 5.300 3.380 2.052 4.767 . 0 0 "[ . 1 . ]" 1
91 1 4 GLN H 1 4 GLN HG3 5.300 . 5.300 3.649 2.657 4.695 . 0 0 "[ . 1 . ]" 1
92 1 6 SER H 1 6 SER HB2 4.000 . 4.000 2.794 2.516 3.722 . 0 0 "[ . 1 . ]" 1
93 1 6 SER H 1 6 SER HB3 4.000 . 4.000 3.106 2.490 3.948 . 0 0 "[ . 1 . ]" 1
94 1 6 SER HB3 1 7 LYS H 4.020 . 4.020 3.418 2.589 4.034 0.014 3 0 "[ . 1 . ]" 1
95 1 6 SER HB2 1 7 LYS H 4.020 . 4.020 3.750 2.215 4.035 0.015 18 0 "[ . 1 . ]" 1
96 1 16 SER HA 1 17 ILE H 3.350 . 3.350 2.333 2.135 2.719 . 0 0 "[ . 1 . ]" 1
97 1 18 VAL HA 1 19 LYS H 3.510 . 3.510 2.734 2.148 3.543 0.033 12 0 "[ . 1 . ]" 1
98 1 23 ALA H 1 23 ALA MB 3.320 . 3.320 2.566 2.234 2.804 . 0 0 "[ . 1 . ]" 1
99 1 23 ALA MB 1 25 CYS H 4.810 . 4.810 4.549 4.128 4.818 0.008 8 0 "[ . 1 . ]" 1
100 1 23 ALA HA 1 32 ARG HA 3.860 . 3.860 2.532 1.992 3.210 . 0 0 "[ . 1 . ]" 1
101 1 7 LYS HA 1 8 PRO HD2 3.740 . 3.740 2.530 1.971 2.982 . 0 0 "[ . 1 . ]" 1
102 1 7 LYS HA 1 8 PRO HD3 3.740 . 3.740 2.165 1.830 2.625 . 0 0 "[ . 1 . ]" 1
103 1 24 ARG HA 1 24 ARG HD2 5.500 . 5.500 3.877 2.224 4.889 . 0 0 "[ . 1 . ]" 1
104 1 24 ARG HA 1 24 ARG HD3 5.500 . 5.500 3.631 2.025 4.947 . 0 0 "[ . 1 . ]" 1
105 1 8 PRO HA 1 29 TYR HA 3.940 . 3.940 3.722 3.136 3.960 0.020 19 0 "[ . 1 . ]" 1
106 1 14 GLU HA 1 14 GLU HG2 4.000 . 4.000 3.338 2.327 3.836 . 0 0 "[ . 1 . ]" 1
107 1 13 LYS HA 1 13 LYS HD2 5.500 . 5.500 3.827 2.044 5.514 0.014 18 0 "[ . 1 . ]" 1
108 1 13 LYS HA 1 13 LYS HD3 5.500 . 5.500 3.785 2.050 4.941 . 0 0 "[ . 1 . ]" 1
109 1 14 GLU HA 1 14 GLU HG3 4.000 . 4.000 3.292 2.655 3.855 . 0 0 "[ . 1 . ]" 1
110 1 17 ILE HA 1 17 ILE MG 3.720 . 3.720 2.775 2.251 3.233 . 0 0 "[ . 1 . ]" 1
111 1 23 ALA MB 1 32 ARG HA 4.460 . 4.460 3.085 2.310 3.817 . 0 0 "[ . 1 . ]" 1
112 1 3 ILE H 1 3 ILE QG 4.080 . 4.080 2.637 1.798 4.068 0.002 11 0 "[ . 1 . ]" 1
113 1 4 GLN H 1 4 GLN QB 3.250 . 3.250 2.625 2.230 3.266 0.016 12 0 "[ . 1 . ]" 1
114 1 4 GLN H 1 4 GLN QG 4.500 . 4.500 2.938 2.025 4.093 . 0 0 "[ . 1 . ]" 1
115 1 4 GLN QB 1 5 LEU H 4.150 . 4.150 3.378 2.127 4.035 . 0 0 "[ . 1 . ]" 1
116 1 5 LEU H 1 5 LEU QB 3.060 . 3.060 2.415 2.230 2.837 . 0 0 "[ . 1 . ]" 1
117 1 5 LEU H 1 5 LEU QD 4.870 . 4.870 3.214 1.795 4.088 0.005 17 0 "[ . 1 . ]" 1
118 1 5 LEU HA 1 5 LEU QD 3.760 . 3.760 2.153 1.947 3.386 . 0 0 "[ . 1 . ]" 1
119 1 7 LYS H 1 7 LYS QB 3.600 . 3.600 2.625 2.284 3.165 . 0 0 "[ . 1 . ]" 1
120 1 7 LYS HA 1 8 PRO QD 3.250 . 3.250 1.966 1.815 2.198 . 0 0 "[ . 1 . ]" 1
121 1 7 LYS QB 1 8 PRO QD 4.680 . 4.680 2.779 1.937 3.814 . 0 0 "[ . 1 . ]" 1
122 1 8 PRO QB 1 9 CYS H 3.790 . 3.790 2.271 1.838 3.361 . 0 0 "[ . 1 . ]" 1
123 1 8 PRO QB 1 28 GLY QA 4.390 . 4.390 2.921 2.002 4.020 . 0 0 "[ . 1 . ]" 1
124 1 8 PRO QG 1 28 GLY QA 4.660 . 4.660 4.132 3.133 4.668 0.008 13 0 "[ . 1 . ]" 1
125 1 9 CYS H 1 9 CYS QB 3.640 . 3.640 2.706 2.411 3.270 . 0 0 "[ . 1 . ]" 1
126 1 9 CYS QB 1 10 ILE H 3.540 . 3.540 2.193 1.900 3.067 . 0 0 "[ . 1 . ]" 1
127 1 9 CYS QB 1 25 CYS QB 4.460 . 4.460 3.765 2.972 4.460 0.000 12 0 "[ . 1 . ]" 1
128 1 10 ILE QG 1 11 SER H 5.060 . 5.060 3.592 1.794 4.462 0.006 15 0 "[ . 1 . ]" 1
129 1 11 SER QB 1 12 ASP H 3.020 . 3.020 2.390 2.056 2.594 . 0 0 "[ . 1 . ]" 1
130 1 11 SER QB 1 13 LYS H 3.540 . 3.540 2.885 2.573 3.371 . 0 0 "[ . 1 . ]" 1
131 1 12 ASP H 1 12 ASP QB 3.140 . 3.140 2.406 2.189 2.627 . 0 0 "[ . 1 . ]" 1
132 1 12 ASP HA 1 25 CYS QB 3.490 . 3.490 2.482 1.796 3.236 0.004 4 0 "[ . 1 . ]" 1
133 1 12 ASP QB 1 13 LYS H 3.830 . 3.830 2.994 2.287 3.498 . 0 0 "[ . 1 . ]" 1
134 1 13 LYS H 1 13 LYS QG 4.480 . 4.480 2.909 1.797 4.057 0.003 4 0 "[ . 1 . ]" 1
135 1 13 LYS HA 1 13 LYS QD 4.720 . 4.720 3.256 1.988 4.532 . 0 0 "[ . 1 . ]" 1
136 1 14 GLU H 1 14 GLU QB 2.910 . 2.910 2.420 2.241 2.602 . 0 0 "[ . 1 . ]" 1
137 1 14 GLU H 1 14 GLU QG 4.420 . 4.420 3.310 2.209 4.267 . 0 0 "[ . 1 . ]" 1
138 1 14 GLU HA 1 14 GLU QG 3.490 . 3.490 2.827 2.299 3.110 . 0 0 "[ . 1 . ]" 1
139 1 14 GLU QB 1 15 CYS H 4.180 . 4.180 2.738 2.402 3.191 . 0 0 "[ . 1 . ]" 1
140 1 15 CYS H 1 15 CYS QB 3.190 . 3.190 2.499 2.191 2.876 . 0 0 "[ . 1 . ]" 1
141 1 15 CYS QB 1 23 ALA MB 3.470 . 3.470 3.123 2.223 3.496 0.026 10 0 "[ . 1 . ]" 1
142 1 16 SER H 1 16 SER QB 3.580 . 3.580 2.504 2.258 3.027 . 0 0 "[ . 1 . ]" 1
143 1 16 SER QB 1 17 ILE H 4.480 . 4.480 3.591 2.071 4.047 . 0 0 "[ . 1 . ]" 1
144 1 17 ILE H 1 17 ILE QG 4.350 . 4.350 3.185 1.881 4.207 . 0 0 "[ . 1 . ]" 1
145 1 17 ILE QG 1 17 ILE MG 3.320 . 3.320 2.290 2.103 2.378 . 0 0 "[ . 1 . ]" 1
146 1 18 VAL H 1 18 VAL QG 3.960 . 3.960 2.132 1.858 3.299 . 0 0 "[ . 1 . ]" 1
147 1 18 VAL QG 1 19 LYS H 4.080 . 4.080 3.119 1.794 3.784 0.006 12 0 "[ . 1 . ]" 1
148 1 19 LYS H 1 19 LYS QB 3.230 . 3.230 2.601 2.251 3.261 0.031 16 0 "[ . 1 . ]" 1
149 1 21 TYR H 1 21 TYR QB 3.220 . 3.220 2.716 2.256 3.247 0.027 8 0 "[ . 1 . ]" 1
150 1 21 TYR QB 1 22 ARG H 4.050 . 4.050 2.802 2.066 4.054 0.004 2 0 "[ . 1 . ]" 1
151 1 21 TYR QB 1 22 ARG QB 4.690 . 4.690 4.475 3.332 4.733 0.043 4 0 "[ . 1 . ]" 1
152 1 22 ARG H 1 22 ARG QG 4.750 . 4.750 3.415 1.868 4.416 . 0 0 "[ . 1 . ]" 1
153 1 22 ARG QB 1 23 ALA H 4.340 . 4.340 3.592 2.384 4.020 . 0 0 "[ . 1 . ]" 1
154 1 24 ARG H 1 24 ARG QG 4.680 . 4.680 3.621 2.653 4.297 . 0 0 "[ . 1 . ]" 1
155 1 24 ARG QG 1 25 CYS H 4.830 . 4.830 3.865 2.475 4.779 . 0 0 "[ . 1 . ]" 1
156 1 25 CYS H 1 25 CYS QB 3.520 . 3.520 2.539 2.410 2.733 . 0 0 "[ . 1 . ]" 1
157 1 26 ARG H 1 26 ARG QB 3.670 . 3.670 2.815 2.551 3.268 . 0 0 "[ . 1 . ]" 1
158 1 26 ARG QB 1 27 LYS QG 4.700 . 4.700 3.582 2.636 4.414 . 0 0 "[ . 1 . ]" 1
159 1 27 LYS H 1 27 LYS QG 4.060 . 4.060 2.806 2.636 3.469 . 0 0 "[ . 1 . ]" 1
160 1 27 LYS HA 1 27 LYS QG 3.700 . 3.700 2.591 2.323 3.054 . 0 0 "[ . 1 . ]" 1
161 1 29 TYR H 1 29 TYR QB 3.180 . 3.180 2.417 2.179 2.597 . 0 0 "[ . 1 . ]" 1
162 1 29 TYR QB 1 30 CYS H 4.460 . 4.460 3.007 2.270 3.746 . 0 0 "[ . 1 . ]" 1
163 1 31 VAL H 1 31 VAL QG 3.540 . 3.540 2.363 1.988 2.752 . 0 0 "[ . 1 . ]" 1
164 1 31 VAL QG 1 32 ARG H 4.100 . 4.100 2.927 2.356 3.605 . 0 0 "[ . 1 . ]" 1
165 1 32 ARG H 1 32 ARG QB 3.660 . 3.660 2.704 2.308 3.093 . 0 0 "[ . 1 . ]" 1
166 1 34 ARG H 1 34 ARG QB 3.440 . 3.440 2.569 2.254 3.339 . 0 0 "[ . 1 . ]" 1
167 1 34 ARG H 1 34 ARG QG 4.600 . 4.600 2.804 1.804 4.040 . 0 0 "[ . 1 . ]" 1
168 1 34 ARG QB 1 35 ILE H 4.440 . 4.440 3.249 1.833 4.046 . 0 0 "[ . 1 . ]" 1
169 1 35 ILE H 1 35 ILE QG 3.880 . 3.880 2.920 1.984 3.924 0.044 17 0 "[ . 1 . ]" 1
170 1 36 ARG H 1 36 ARG QB 3.580 . 3.580 2.681 2.389 3.271 . 0 0 "[ . 1 . ]" 1
171 1 36 ARG H 1 36 ARG QG 4.520 . 4.520 3.353 2.265 4.295 . 0 0 "[ . 1 . ]" 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 18
_Distance_constraint_stats_list.Viol_count 145
_Distance_constraint_stats_list.Viol_total 114.437
_Distance_constraint_stats_list.Viol_max 0.138
_Distance_constraint_stats_list.Viol_rms 0.0397
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0176
_Distance_constraint_stats_list.Viol_average_violations_only 0.0415
_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 9 CYS 2.914 0.135 10 0 "[ . 1 . ]"
1 11 SER 0.199 0.017 5 0 "[ . 1 . ]"
1 14 GLU 0.057 0.015 15 0 "[ . 1 . ]"
1 15 CYS 2.905 0.138 19 0 "[ . 1 . ]"
1 24 ARG 0.044 0.009 8 0 "[ . 1 . ]"
1 25 CYS 2.763 0.138 19 0 "[ . 1 . ]"
1 26 ARG 0.103 0.013 3 0 "[ . 1 . ]"
1 29 TYR 0.103 0.013 3 0 "[ . 1 . ]"
1 30 CYS 2.914 0.135 10 0 "[ . 1 . ]"
1 31 VAL 0.044 0.009 8 0 "[ . 1 . ]"
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 24 ARG H 1 31 VAL O 2.000 . 2.000 1.939 1.810 2.009 0.009 8 0 "[ . 1 . ]" 2
2 1 24 ARG N 1 31 VAL O 3.000 . 3.000 2.868 2.781 2.978 . 0 0 "[ . 1 . ]" 2
3 1 24 ARG O 1 31 VAL H 2.000 . 2.000 1.929 1.809 2.004 0.004 7 0 "[ . 1 . ]" 2
4 1 24 ARG O 1 31 VAL N 3.000 . 3.000 2.870 2.772 2.988 . 0 0 "[ . 1 . ]" 2
5 1 26 ARG H 1 29 TYR O 2.000 . 2.000 1.887 1.794 2.004 0.006 4 0 "[ . 1 . ]" 2
6 1 26 ARG N 1 29 TYR O 3.000 . 3.000 2.797 2.694 2.961 . 0 0 "[ . 1 . ]" 2
7 1 26 ARG O 1 29 TYR H 2.000 . 2.000 1.998 1.926 2.013 0.013 3 0 "[ . 1 . ]" 2
8 1 26 ARG O 1 29 TYR N 3.000 . 3.000 2.870 2.749 2.929 . 0 0 "[ . 1 . ]" 2
9 1 11 SER O 1 14 GLU H 2.000 . 2.000 1.981 1.903 2.015 0.015 15 0 "[ . 1 . ]" 2
10 1 11 SER O 1 14 GLU N 3.000 . 3.000 2.829 2.731 2.963 . 0 0 "[ . 1 . ]" 2
11 1 11 SER O 1 15 CYS H 2.000 . 2.000 1.999 1.930 2.017 0.017 5 0 "[ . 1 . ]" 2
12 1 11 SER O 1 15 CYS N 3.000 . 3.000 2.897 2.774 2.990 . 0 0 "[ . 1 . ]" 2
13 1 9 CYS SG 1 30 CYS SG 2.100 . 2.100 2.225 2.215 2.235 0.135 10 0 "[ . 1 . ]" 2
14 1 9 CYS SG 1 30 CYS CB 3.100 . 3.100 3.110 2.988 3.130 0.030 2 0 "[ . 1 . ]" 2
15 1 9 CYS CB 1 30 CYS SG 3.100 . 3.100 3.090 2.919 3.133 0.033 15 0 "[ . 1 . ]" 2
16 1 15 CYS SG 1 25 CYS SG 2.100 . 2.100 2.230 2.221 2.238 0.138 19 0 "[ . 1 . ]" 2
17 1 15 CYS CB 1 25 CYS SG 3.100 . 3.100 3.095 2.978 3.127 0.027 18 0 "[ . 1 . ]" 2
18 1 15 CYS SG 1 25 CYS CB 3.100 . 3.100 3.067 2.955 3.134 0.034 18 0 "[ . 1 . ]" 2
stop_
save_
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