NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
378968 |
1hp3   |
4923 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1hp3
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 254
_Distance_constraint_stats_list.Viol_count 627
_Distance_constraint_stats_list.Viol_total 712.535
_Distance_constraint_stats_list.Viol_max 0.284
_Distance_constraint_stats_list.Viol_rms 0.0270
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0070
_Distance_constraint_stats_list.Viol_average_violations_only 0.0568
_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 1 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 LEU 0.218 0.068 2 0 "[ . 1 . 2]"
1 3 ALA 0.282 0.068 2 0 "[ . 1 . 2]"
1 4 CYS 1.015 0.072 11 0 "[ . 1 . 2]"
1 5 LEU 1.003 0.072 11 0 "[ . 1 . 2]"
1 6 PHE 0.148 0.042 4 0 "[ . 1 . 2]"
1 7 GLY 0.319 0.051 14 0 "[ . 1 . 2]"
1 8 ASN 0.142 0.042 4 0 "[ . 1 . 2]"
1 9 GLY 0.362 0.042 15 0 "[ . 1 . 2]"
1 10 ARG 0.373 0.042 15 0 "[ . 1 . 2]"
1 11 CYS 1.017 0.064 19 0 "[ . 1 . 2]"
1 12 SER 1.017 0.064 19 0 "[ . 1 . 2]"
1 13 SER 0.546 0.039 11 0 "[ . 1 . 2]"
1 14 ASN 1.028 0.056 13 0 "[ . 1 . 2]"
1 15 ARG 4.224 0.127 12 0 "[ . 1 . 2]"
1 16 ASP 3.399 0.127 12 0 "[ . 1 . 2]"
1 17 CYS 2.176 0.076 11 0 "[ . 1 . 2]"
1 18 CYS 4.364 0.284 14 0 "[ . 1 . 2]"
1 19 GLU 4.096 0.099 4 0 "[ . 1 . 2]"
1 20 LEU 4.553 0.099 4 0 "[ . 1 . 2]"
1 21 THR 1.654 0.072 8 0 "[ . 1 . 2]"
1 22 PRO 1.314 0.093 11 0 "[ . 1 . 2]"
1 23 VAL 3.471 0.120 10 0 "[ . 1 . 2]"
1 24 CYS 3.033 0.120 10 0 "[ . 1 . 2]"
1 25 LYS 8.987 0.261 4 0 "[ . 1 . 2]"
1 26 ARG 6.545 0.261 4 0 "[ . 1 . 2]"
1 27 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 SER 4.674 0.153 18 0 "[ . 1 . 2]"
1 29 CYS 2.503 0.153 18 0 "[ . 1 . 2]"
1 30 VAL 0.073 0.018 20 0 "[ . 1 . 2]"
1 31 SER 0.061 0.012 6 0 "[ . 1 . 2]"
1 32 SER 0.240 0.033 17 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 4 CYS H 1 4 CYS HB2 3.960 . 3.960 3.560 3.546 3.570 . 0 0 "[ . 1 . 2]" 1
2 1 4 CYS H 1 4 CYS HB3 3.730 . 3.730 3.184 3.165 3.198 . 0 0 "[ . 1 . 2]" 1
3 1 5 LEU H 1 5 LEU HB2 3.940 . 3.940 3.763 3.621 3.800 . 0 0 "[ . 1 . 2]" 1
4 1 5 LEU H 1 5 LEU HG 3.300 . 3.300 2.259 1.989 2.332 . 0 0 "[ . 1 . 2]" 1
5 1 5 LEU H 1 5 LEU HA 3.000 . 3.000 2.986 2.889 2.994 . 0 0 "[ . 1 . 2]" 1
6 1 5 LEU HA 1 5 LEU HG 4.500 . 4.500 3.556 3.531 3.568 . 0 0 "[ . 1 . 2]" 1
7 1 5 LEU HA 1 5 LEU QD 5.630 . 5.630 3.352 3.283 3.421 . 0 0 "[ . 1 . 2]" 1
8 1 5 LEU HB2 1 5 LEU HG 2.900 . 2.900 2.722 2.681 2.941 0.041 14 0 "[ . 1 . 2]" 1
9 1 5 LEU HB3 1 5 LEU QD 5.910 . 5.910 2.027 1.923 2.118 . 0 0 "[ . 1 . 2]" 1
10 1 5 LEU QD 1 5 LEU HG 6.160 . 6.160 1.906 1.898 1.917 0.002 3 0 "[ . 1 . 2]" 1
11 1 6 PHE H 1 6 PHE HB2 3.080 . 3.080 2.514 2.440 2.637 . 0 0 "[ . 1 . 2]" 1
12 1 6 PHE H 1 6 PHE HB3 3.880 . 3.880 3.444 3.390 3.514 . 0 0 "[ . 1 . 2]" 1
13 1 6 PHE H 1 6 PHE QB 2.840 . 2.840 2.455 2.398 2.555 . 0 0 "[ . 1 . 2]" 1
14 1 7 GLY H 1 7 GLY HA2 2.930 . 2.930 2.389 2.367 2.468 . 0 0 "[ . 1 . 2]" 1
15 1 7 GLY H 1 7 GLY HA3 2.930 . 2.930 2.946 2.923 2.981 0.051 14 0 "[ . 1 . 2]" 1
16 1 8 ASN QB 1 8 ASN HD21 4.560 . 4.560 2.359 2.214 2.607 . 0 0 "[ . 1 . 2]" 1
17 1 10 ARG H 1 10 ARG HB2 3.960 . 3.960 3.140 2.660 3.819 . 0 0 "[ . 1 . 2]" 1
18 1 10 ARG H 1 10 ARG HB3 3.960 . 3.960 3.589 3.206 3.837 . 0 0 "[ . 1 . 2]" 1
19 1 10 ARG H 1 10 ARG HG2 3.550 . 3.550 2.819 1.978 3.555 0.005 6 0 "[ . 1 . 2]" 1
20 1 10 ARG H 1 10 ARG HG3 3.550 . 3.550 2.943 2.359 3.556 0.006 7 0 "[ . 1 . 2]" 1
21 1 10 ARG H 1 10 ARG QG 3.070 . 3.070 2.481 1.957 2.830 . 0 0 "[ . 1 . 2]" 1
22 1 10 ARG HA 1 10 ARG HG2 3.830 . 3.830 2.960 2.397 3.818 . 0 0 "[ . 1 . 2]" 1
23 1 10 ARG HA 1 10 ARG QD 5.640 . 5.640 3.863 2.792 4.462 . 0 0 "[ . 1 . 2]" 1
24 1 10 ARG QB 1 10 ARG HE 6.390 . 6.390 3.393 2.053 4.315 . 0 0 "[ . 1 . 2]" 1
25 1 11 CYS H 1 11 CYS HB3 4.010 . 4.010 3.517 3.502 3.532 . 0 0 "[ . 1 . 2]" 1
26 1 11 CYS H 1 11 CYS QB 3.540 . 3.540 3.269 3.262 3.277 . 0 0 "[ . 1 . 2]" 1
27 1 13 SER H 1 13 SER QB 3.600 . 3.600 2.948 2.934 2.958 . 0 0 "[ . 1 . 2]" 1
28 1 14 ASN H 1 14 ASN HB2 3.730 . 3.730 2.289 2.186 2.508 . 0 0 "[ . 1 . 2]" 1
29 1 14 ASN H 1 14 ASN HB3 4.130 . 4.130 3.556 3.515 3.618 . 0 0 "[ . 1 . 2]" 1
30 1 14 ASN HA 1 14 ASN HB2 2.970 . 2.970 2.994 2.974 3.026 0.056 13 0 "[ . 1 . 2]" 1
31 1 14 ASN HA 1 14 ASN HB3 2.970 . 2.970 2.626 2.491 2.699 . 0 0 "[ . 1 . 2]" 1
32 1 14 ASN HA 1 14 ASN QB 2.940 . 2.940 2.464 2.380 2.507 . 0 0 "[ . 1 . 2]" 1
33 1 15 ARG H 1 15 ARG HA 2.900 . 2.900 2.884 2.882 2.888 . 0 0 "[ . 1 . 2]" 1
34 1 15 ARG HA 1 15 ARG HB2 2.870 . 2.870 2.883 2.825 2.905 0.035 19 0 "[ . 1 . 2]" 1
35 1 15 ARG HA 1 15 ARG HB3 2.870 . 2.870 2.819 2.787 2.878 0.008 12 0 "[ . 1 . 2]" 1
36 1 15 ARG HA 1 15 ARG QB 2.630 . 2.630 2.539 2.532 2.542 . 0 0 "[ . 1 . 2]" 1
37 1 15 ARG HA 1 15 ARG QD 6.390 . 6.390 3.370 2.185 3.992 . 0 0 "[ . 1 . 2]" 1
38 1 16 ASP H 1 16 ASP HB2 3.360 . 3.360 2.111 2.106 2.115 . 0 0 "[ . 1 . 2]" 1
39 1 16 ASP H 1 16 ASP HB3 3.360 . 3.360 3.380 3.363 3.402 0.042 12 0 "[ . 1 . 2]" 1
40 1 16 ASP H 1 16 ASP QB 2.960 . 2.960 2.091 2.086 2.094 . 0 0 "[ . 1 . 2]" 1
41 1 17 CYS H 1 17 CYS HB2 3.640 . 3.640 2.441 2.416 2.467 . 0 0 "[ . 1 . 2]" 1
42 1 17 CYS H 1 17 CYS HB3 3.640 . 3.640 3.669 3.653 3.683 0.043 15 0 "[ . 1 . 2]" 1
43 1 17 CYS H 1 17 CYS QB 3.180 . 3.180 2.408 2.384 2.431 . 0 0 "[ . 1 . 2]" 1
44 1 18 CYS H 1 18 CYS HB2 3.300 . 3.300 2.255 2.210 2.422 . 0 0 "[ . 1 . 2]" 1
45 1 18 CYS H 1 18 CYS HB3 3.300 . 3.300 3.518 3.473 3.584 0.284 14 0 "[ . 1 . 2]" 1
46 1 19 GLU H 1 19 GLU HA 2.830 . 2.830 2.853 2.848 2.859 0.029 5 0 "[ . 1 . 2]" 1
47 1 19 GLU H 1 19 GLU HB2 2.960 . 2.960 2.157 2.149 2.166 . 0 0 "[ . 1 . 2]" 1
48 1 19 GLU H 1 19 GLU HB3 2.960 . 2.960 2.997 2.990 3.004 0.044 20 0 "[ . 1 . 2]" 1
49 1 19 GLU H 1 19 GLU QG 5.240 . 5.240 3.778 3.736 4.022 . 0 0 "[ . 1 . 2]" 1
50 1 20 LEU H 1 20 LEU QB 3.600 . 3.600 2.576 2.532 2.619 . 0 0 "[ . 1 . 2]" 1
51 1 20 LEU H 1 20 LEU HG 3.080 . 3.080 2.416 2.031 2.672 . 0 0 "[ . 1 . 2]" 1
52 1 20 LEU H 1 20 LEU MD1 5.570 . 5.570 3.827 3.690 3.902 . 0 0 "[ . 1 . 2]" 1
53 1 20 LEU H 1 20 LEU MD2 5.570 . 5.570 2.054 1.923 2.702 . 0 0 "[ . 1 . 2]" 1
54 1 20 LEU H 1 20 LEU QD 5.070 . 5.070 2.042 1.919 2.640 . 0 0 "[ . 1 . 2]" 1
55 1 20 LEU HA 1 20 LEU HG 3.870 . 3.870 3.538 3.520 3.552 . 0 0 "[ . 1 . 2]" 1
56 1 21 THR H 1 21 THR HB 4.040 . 4.040 3.737 3.664 3.792 . 0 0 "[ . 1 . 2]" 1
57 1 21 THR HA 1 21 THR HB 2.680 . 2.680 2.584 2.541 2.651 . 0 0 "[ . 1 . 2]" 1
58 1 21 THR HA 1 21 THR MG 3.740 . 3.740 2.234 2.032 2.319 . 0 0 "[ . 1 . 2]" 1
59 1 23 VAL H 1 23 VAL HB 2.990 . 2.990 2.758 2.737 2.824 . 0 0 "[ . 1 . 2]" 1
60 1 23 VAL H 1 23 VAL MG1 4.820 . 4.820 3.927 3.918 3.952 . 0 0 "[ . 1 . 2]" 1
61 1 23 VAL H 1 23 VAL MG2 4.820 . 4.820 2.789 2.678 2.906 . 0 0 "[ . 1 . 2]" 1
62 1 23 VAL H 1 23 VAL QG 4.090 . 4.090 2.733 2.635 2.835 . 0 0 "[ . 1 . 2]" 1
63 1 23 VAL HA 1 23 VAL MG1 3.740 . 3.740 2.263 2.213 2.323 . 0 0 "[ . 1 . 2]" 1
64 1 23 VAL HA 1 23 VAL MG2 3.740 . 3.740 2.357 2.300 2.457 . 0 0 "[ . 1 . 2]" 1
65 1 24 CYS H 1 24 CYS QB 3.060 . 3.060 2.580 2.546 2.618 . 0 0 "[ . 1 . 2]" 1
66 1 25 LYS H 1 25 LYS HB2 3.080 . 3.080 2.991 2.932 3.020 . 0 0 "[ . 1 . 2]" 1
67 1 25 LYS H 1 25 LYS HB3 3.080 . 3.080 2.664 2.649 2.681 . 0 0 "[ . 1 . 2]" 1
68 1 25 LYS H 1 25 LYS HG2 5.500 . 5.500 4.643 4.471 4.865 . 0 0 "[ . 1 . 2]" 1
69 1 25 LYS H 1 25 LYS HG3 5.500 . 5.500 4.573 4.463 4.747 . 0 0 "[ . 1 . 2]" 1
70 1 25 LYS H 1 25 LYS QD 6.390 . 6.390 4.777 4.454 4.988 . 0 0 "[ . 1 . 2]" 1
71 1 25 LYS QB 1 25 LYS QE 7.280 . 7.280 2.096 1.965 2.216 . 0 0 "[ . 1 . 2]" 1
72 1 26 ARG H 1 26 ARG HA 2.490 . 2.490 2.352 2.348 2.353 . 0 0 "[ . 1 . 2]" 1
73 1 26 ARG H 1 26 ARG HB2 4.140 . 4.140 3.068 3.024 3.086 . 0 0 "[ . 1 . 2]" 1
74 1 26 ARG H 1 26 ARG HB3 3.770 . 3.770 3.797 3.779 3.882 0.112 17 0 "[ . 1 . 2]" 1
75 1 26 ARG H 1 26 ARG QG 4.650 . 4.650 3.969 3.824 4.016 . 0 0 "[ . 1 . 2]" 1
76 1 26 ARG H 1 26 ARG QD 6.390 . 6.390 5.009 4.499 5.375 . 0 0 "[ . 1 . 2]" 1
77 1 28 SER H 1 28 SER HB2 3.480 . 3.480 2.758 2.644 3.060 . 0 0 "[ . 1 . 2]" 1
78 1 28 SER H 1 28 SER HB3 3.880 . 3.880 3.830 3.683 3.916 0.036 10 0 "[ . 1 . 2]" 1
79 1 29 CYS H 1 29 CYS HB2 3.300 . 3.300 2.365 2.334 2.401 . 0 0 "[ . 1 . 2]" 1
80 1 29 CYS H 1 29 CYS HB3 4.300 . 4.300 3.594 3.586 3.602 . 0 0 "[ . 1 . 2]" 1
81 1 29 CYS H 1 29 CYS QB 3.540 . 3.540 2.335 2.306 2.367 . 0 0 "[ . 1 . 2]" 1
82 1 30 VAL H 1 30 VAL HB 4.010 . 4.010 3.927 3.896 3.933 . 0 0 "[ . 1 . 2]" 1
83 1 30 VAL H 1 30 VAL QG 4.230 . 4.230 2.070 2.041 2.136 . 0 0 "[ . 1 . 2]" 1
84 1 30 VAL HA 1 30 VAL MG1 3.920 . 3.920 2.255 2.169 2.292 . 0 0 "[ . 1 . 2]" 1
85 1 30 VAL HA 1 30 VAL MG2 4.880 . 4.880 3.191 3.189 3.194 . 0 0 "[ . 1 . 2]" 1
86 1 31 SER HA 1 31 SER QB 3.420 . 3.420 2.298 2.176 2.498 . 0 0 "[ . 1 . 2]" 1
87 1 32 SER H 1 32 SER HB2 3.920 . 3.920 3.428 3.083 3.953 0.033 17 0 "[ . 1 . 2]" 1
88 1 32 SER H 1 32 SER HB3 3.920 . 3.920 3.628 3.029 3.933 0.013 14 0 "[ . 1 . 2]" 1
89 1 1 LEU HA 1 2 LEU H 3.050 . 3.050 2.399 2.187 2.863 . 0 0 "[ . 1 . 2]" 1
90 1 1 LEU QB 1 2 LEU H 6.180 . 6.180 3.026 1.958 4.056 . 0 0 "[ . 1 . 2]" 1
91 1 1 LEU QD 1 2 LEU H 7.590 . 7.590 3.384 1.902 4.517 . 0 0 "[ . 1 . 2]" 1
92 1 2 LEU H 1 3 ALA H 4.260 . 4.260 3.900 2.995 4.328 0.068 2 0 "[ . 1 . 2]" 1
93 1 2 LEU HA 1 3 ALA H 2.920 . 2.920 2.450 2.182 2.875 . 0 0 "[ . 1 . 2]" 1
94 1 2 LEU HA 1 3 ALA MB 6.000 . 6.000 4.161 3.778 4.568 . 0 0 "[ . 1 . 2]" 1
95 1 2 LEU QB 1 3 ALA H 4.720 . 4.720 3.466 1.932 4.027 . 0 0 "[ . 1 . 2]" 1
96 1 2 LEU MD1 1 3 ALA H 6.530 . 6.530 4.310 2.125 5.501 . 0 0 "[ . 1 . 2]" 1
97 1 2 LEU MD2 1 3 ALA H 6.530 . 6.530 4.255 2.452 5.404 . 0 0 "[ . 1 . 2]" 1
98 1 2 LEU QD 1 3 ALA H 5.900 . 5.900 3.619 2.110 4.457 . 0 0 "[ . 1 . 2]" 1
99 1 3 ALA H 1 4 CYS H 3.360 . 3.360 2.701 1.991 3.380 0.020 1 0 "[ . 1 . 2]" 1
100 1 3 ALA HA 1 4 CYS H 2.920 . 2.920 2.731 2.390 2.954 0.034 13 0 "[ . 1 . 2]" 1
101 1 3 ALA MB 1 4 CYS H 4.730 . 4.730 3.687 3.616 3.733 . 0 0 "[ . 1 . 2]" 1
102 1 3 ALA MB 1 4 CYS HB2 6.440 . 6.440 3.849 3.656 4.130 . 0 0 "[ . 1 . 2]" 1
103 1 3 ALA MB 1 4 CYS HB3 6.000 . 6.000 4.557 4.273 4.919 . 0 0 "[ . 1 . 2]" 1
104 1 4 CYS H 1 5 LEU H 3.360 . 3.360 3.408 3.383 3.432 0.072 11 0 "[ . 1 . 2]" 1
105 1 4 CYS H 1 5 LEU QD 7.590 . 7.590 3.032 2.600 4.870 . 0 0 "[ . 1 . 2]" 1
106 1 4 CYS HA 1 5 LEU H 3.000 . 3.000 2.245 2.230 2.262 . 0 0 "[ . 1 . 2]" 1
107 1 4 CYS HB2 1 5 LEU H 4.760 . 4.760 4.558 4.546 4.569 . 0 0 "[ . 1 . 2]" 1
108 1 4 CYS HB3 1 5 LEU H 4.760 . 4.760 4.455 4.444 4.466 . 0 0 "[ . 1 . 2]" 1
109 1 5 LEU H 1 6 PHE H 3.280 . 3.280 2.482 2.346 2.714 . 0 0 "[ . 1 . 2]" 1
110 1 5 LEU H 1 6 PHE QD 7.650 . 7.650 3.941 3.422 5.376 . 0 0 "[ . 1 . 2]" 1
111 1 5 LEU HA 1 6 PHE H 3.500 . 3.500 3.051 2.980 3.507 0.007 14 0 "[ . 1 . 2]" 1
112 1 5 LEU HA 1 6 PHE QD 7.000 . 7.000 4.925 4.514 5.567 . 0 0 "[ . 1 . 2]" 1
113 1 5 LEU HB2 1 6 PHE H 5.000 . 5.000 4.403 3.907 4.455 . 0 0 "[ . 1 . 2]" 1
114 1 5 LEU HB3 1 6 PHE H 5.500 . 5.500 4.582 4.111 4.632 . 0 0 "[ . 1 . 2]" 1
115 1 5 LEU HG 1 6 PHE H 4.000 . 4.000 3.372 2.064 3.544 . 0 0 "[ . 1 . 2]" 1
116 1 5 LEU HG 1 6 PHE QD 7.000 . 7.000 2.462 1.988 4.076 . 0 0 "[ . 1 . 2]" 1
117 1 5 LEU QD 1 6 PHE H 7.000 . 7.000 3.812 2.815 3.963 . 0 0 "[ . 1 . 2]" 1
118 1 5 LEU QD 1 6 PHE QD 7.000 . 7.000 2.804 1.959 3.208 . 0 0 "[ . 1 . 2]" 1
119 1 5 LEU QD 1 6 PHE QE 7.000 . 7.000 3.185 2.553 3.626 . 0 0 "[ . 1 . 2]" 1
120 1 6 PHE H 1 7 GLY H 3.300 . 3.300 2.704 2.553 2.808 . 0 0 "[ . 1 . 2]" 1
121 1 6 PHE HB2 1 7 GLY H 3.300 . 3.300 2.632 2.472 2.734 . 0 0 "[ . 1 . 2]" 1
122 1 6 PHE HB3 1 7 GLY H 3.300 . 3.300 2.109 1.993 2.240 . 0 0 "[ . 1 . 2]" 1
123 1 6 PHE QD 1 7 GLY QA 7.040 . 7.040 5.095 4.808 5.259 . 0 0 "[ . 1 . 2]" 1
124 1 6 PHE QD 1 7 GLY H 7.650 . 7.650 4.085 3.993 4.167 . 0 0 "[ . 1 . 2]" 1
125 1 7 GLY HA2 1 8 ASN H 3.640 . 3.640 3.025 2.956 3.485 . 0 0 "[ . 1 . 2]" 1
126 1 7 GLY HA3 1 8 ASN H 3.640 . 3.640 3.467 3.069 3.518 . 0 0 "[ . 1 . 2]" 1
127 1 7 GLY QA 1 8 ASN H 3.140 . 3.140 2.829 2.811 2.897 . 0 0 "[ . 1 . 2]" 1
128 1 7 GLY H 1 8 ASN QB 5.500 . 5.500 4.395 4.001 4.727 . 0 0 "[ . 1 . 2]" 1
129 1 9 GLY H 1 10 ARG H 3.050 . 3.050 2.547 2.443 2.651 . 0 0 "[ . 1 . 2]" 1
130 1 9 GLY HA2 1 10 ARG H 3.050 . 3.050 3.067 3.030 3.092 0.042 15 0 "[ . 1 . 2]" 1
131 1 9 GLY HA3 1 10 ARG H 3.550 . 3.550 3.482 3.469 3.497 . 0 0 "[ . 1 . 2]" 1
132 1 11 CYS H 1 12 SER H 4.630 . 4.630 4.400 4.397 4.403 . 0 0 "[ . 1 . 2]" 1
133 1 11 CYS HA 1 12 SER H 3.080 . 3.080 2.553 2.540 2.568 . 0 0 "[ . 1 . 2]" 1
134 1 11 CYS HB2 1 12 SER H 3.360 . 3.360 2.002 1.992 2.021 . 0 0 "[ . 1 . 2]" 1
135 1 11 CYS HB3 1 12 SER H 3.360 . 3.360 3.411 3.402 3.424 0.064 19 0 "[ . 1 . 2]" 1
136 1 12 SER H 1 13 SER H 2.520 . 2.520 1.996 1.983 2.015 . 0 0 "[ . 1 . 2]" 1
137 1 12 SER HA 1 13 SER QB 4.870 . 4.870 4.481 4.473 4.489 . 0 0 "[ . 1 . 2]" 1
138 1 13 SER HB2 1 14 ASN H 3.640 . 3.640 3.667 3.656 3.679 0.039 11 0 "[ . 1 . 2]" 1
139 1 13 SER HB3 1 14 ASN H 3.920 . 3.920 3.802 3.749 3.858 . 0 0 "[ . 1 . 2]" 1
140 1 14 ASN H 1 15 ARG H 3.360 . 3.360 2.784 2.738 2.821 . 0 0 "[ . 1 . 2]" 1
141 1 14 ASN QB 1 15 ARG H 4.130 . 4.130 2.616 2.495 2.697 . 0 0 "[ . 1 . 2]" 1
142 1 15 ARG H 1 16 ASP H 2.990 . 2.990 2.646 2.620 2.664 . 0 0 "[ . 1 . 2]" 1
143 1 15 ARG HA 1 16 ASP H 3.270 . 3.270 3.380 3.372 3.397 0.127 12 0 "[ . 1 . 2]" 1
144 1 15 ARG HB2 1 16 ASP H 3.670 . 3.670 3.661 3.579 3.710 0.040 12 0 "[ . 1 . 2]" 1
145 1 15 ARG HB3 1 16 ASP H 3.670 . 3.670 3.677 3.523 3.706 0.036 9 0 "[ . 1 . 2]" 1
146 1 15 ARG QG 1 16 ASP H 5.960 . 5.960 4.687 4.625 4.811 . 0 0 "[ . 1 . 2]" 1
147 1 16 ASP H 1 17 CYS H 2.800 . 2.800 2.583 2.565 2.603 . 0 0 "[ . 1 . 2]" 1
148 1 16 ASP HB2 1 17 CYS H 3.890 . 3.890 3.739 3.699 3.775 . 0 0 "[ . 1 . 2]" 1
149 1 16 ASP HB3 1 17 CYS H 3.890 . 3.890 3.907 3.896 3.918 0.028 15 0 "[ . 1 . 2]" 1
150 1 16 ASP QB 1 17 CYS H 3.660 . 3.660 3.400 3.381 3.420 . 0 0 "[ . 1 . 2]" 1
151 1 17 CYS HA 1 18 CYS H 3.210 . 3.210 2.631 2.509 2.690 . 0 0 "[ . 1 . 2]" 1
152 1 17 CYS HB2 1 18 CYS H 3.550 . 3.550 3.325 3.225 3.518 . 0 0 "[ . 1 . 2]" 1
153 1 17 CYS HB3 1 18 CYS H 3.550 . 3.550 2.080 1.988 2.295 . 0 0 "[ . 1 . 2]" 1
154 1 17 CYS QB 1 18 CYS H 3.260 . 3.260 2.060 1.971 2.267 . 0 0 "[ . 1 . 2]" 1
155 1 18 CYS HB2 1 19 GLU H 3.610 . 3.610 3.437 3.168 3.530 . 0 0 "[ . 1 . 2]" 1
156 1 18 CYS HB3 1 19 GLU H 3.110 . 3.110 2.033 1.991 2.103 . 0 0 "[ . 1 . 2]" 1
157 1 18 CYS QB 1 19 GLU H 2.890 . 2.890 2.018 1.978 2.076 . 0 0 "[ . 1 . 2]" 1
158 1 19 GLU H 1 20 LEU H 3.270 . 3.270 2.715 2.669 2.760 . 0 0 "[ . 1 . 2]" 1
159 1 19 GLU HA 1 20 LEU H 3.450 . 3.450 3.544 3.539 3.549 0.099 4 0 "[ . 1 . 2]" 1
160 1 19 GLU HB2 1 20 LEU H 3.300 . 3.300 3.351 3.342 3.362 0.062 9 0 "[ . 1 . 2]" 1
161 1 19 GLU HB3 1 20 LEU H 3.300 . 3.300 2.461 2.422 2.513 . 0 0 "[ . 1 . 2]" 1
162 1 19 GLU QB 1 20 LEU H 3.070 . 3.070 2.402 2.368 2.445 . 0 0 "[ . 1 . 2]" 1
163 1 19 GLU QG 1 20 LEU H 6.390 . 6.390 4.170 4.025 4.357 . 0 0 "[ . 1 . 2]" 1
164 1 20 LEU H 1 21 THR H 2.710 . 2.710 2.725 2.717 2.734 0.024 4 0 "[ . 1 . 2]" 1
165 1 20 LEU HA 1 21 THR H 3.390 . 3.390 3.458 3.453 3.462 0.072 8 0 "[ . 1 . 2]" 1
166 1 20 LEU QB 1 21 THR H 4.500 . 4.500 3.638 3.601 3.672 . 0 0 "[ . 1 . 2]" 1
167 1 20 LEU HG 1 21 THR H 3.790 . 3.790 2.155 2.076 2.302 . 0 0 "[ . 1 . 2]" 1
168 1 21 THR H 1 22 PRO QG 6.090 . 6.090 5.003 4.970 5.054 . 0 0 "[ . 1 . 2]" 1
169 1 21 THR H 1 22 PRO HD2 5.500 . 5.500 4.893 4.847 4.981 . 0 0 "[ . 1 . 2]" 1
170 1 21 THR H 1 22 PRO HD3 5.200 . 5.200 3.680 3.640 3.755 . 0 0 "[ . 1 . 2]" 1
171 1 21 THR HA 1 22 PRO HD2 3.470 . 3.470 2.518 2.486 2.584 . 0 0 "[ . 1 . 2]" 1
172 1 21 THR HA 1 22 PRO HD3 2.960 . 2.960 2.134 2.051 2.186 . 0 0 "[ . 1 . 2]" 1
173 1 22 PRO HA 1 23 VAL H 3.210 . 3.210 3.276 3.257 3.303 0.093 11 0 "[ . 1 . 2]" 1
174 1 22 PRO QB 1 23 VAL H 6.120 . 6.120 3.820 3.790 3.841 . 0 0 "[ . 1 . 2]" 1
175 1 22 PRO QB 1 23 VAL MG1 7.920 . 7.920 5.281 5.221 5.314 . 0 0 "[ . 1 . 2]" 1
176 1 21 THR H 1 22 PRO QB 5.800 . 5.800 5.062 5.049 5.087 . 0 0 "[ . 1 . 2]" 1
177 1 22 PRO QG 1 23 VAL H 5.140 . 5.140 3.809 3.751 3.856 . 0 0 "[ . 1 . 2]" 1
178 1 22 PRO HD2 1 23 VAL H 3.940 . 3.940 2.610 2.481 2.679 . 0 0 "[ . 1 . 2]" 1
179 1 22 PRO HD3 1 23 VAL H 4.540 . 4.540 3.789 3.688 3.841 . 0 0 "[ . 1 . 2]" 1
180 1 23 VAL H 1 24 CYS H 4.580 . 4.580 4.451 4.429 4.465 . 0 0 "[ . 1 . 2]" 1
181 1 23 VAL HA 1 24 CYS H 2.400 . 2.400 2.265 2.239 2.290 . 0 0 "[ . 1 . 2]" 1
182 1 23 VAL HA 1 24 CYS HB2 4.830 . 4.830 4.411 4.392 4.429 . 0 0 "[ . 1 . 2]" 1
183 1 23 VAL HA 1 24 CYS HB3 4.330 . 4.330 4.438 4.426 4.450 0.120 10 0 "[ . 1 . 2]" 1
184 1 23 VAL HB 1 24 CYS H 3.830 . 3.830 3.763 3.708 3.817 . 0 0 "[ . 1 . 2]" 1
185 1 23 VAL MG1 1 24 CYS H 4.950 . 4.950 2.080 2.025 2.175 . 0 0 "[ . 1 . 2]" 1
186 1 23 VAL MG2 1 24 CYS H 4.950 . 4.950 3.893 3.863 3.929 . 0 0 "[ . 1 . 2]" 1
187 1 23 VAL QG 1 24 CYS H 4.290 . 4.290 2.072 2.018 2.165 . 0 0 "[ . 1 . 2]" 1
188 1 24 CYS H 1 25 LYS H 4.260 . 4.260 3.677 3.627 3.738 . 0 0 "[ . 1 . 2]" 1
189 1 24 CYS HB2 1 25 LYS H 4.540 . 4.540 4.584 4.575 4.589 0.049 4 0 "[ . 1 . 2]" 1
190 1 24 CYS HB3 1 25 LYS H 4.840 . 4.840 4.485 4.476 4.490 . 0 0 "[ . 1 . 2]" 1
191 1 25 LYS HA 1 26 ARG H 2.800 . 2.800 2.191 2.161 2.206 . 0 0 "[ . 1 . 2]" 1
192 1 25 LYS HA 1 26 ARG QG 6.390 . 6.390 5.745 5.650 5.764 . 0 0 "[ . 1 . 2]" 1
193 1 25 LYS HB2 1 26 ARG H 3.790 . 3.790 4.016 3.998 4.051 0.261 4 0 "[ . 1 . 2]" 1
194 1 25 LYS HB3 1 26 ARG H 3.790 . 3.790 3.865 3.840 3.889 0.099 2 0 "[ . 1 . 2]" 1
195 1 25 LYS HG2 1 26 ARG H 5.500 . 5.500 3.091 2.191 3.875 . 0 0 "[ . 1 . 2]" 1
196 1 25 LYS HG3 1 26 ARG H 5.500 . 5.500 2.292 1.965 3.059 . 0 0 "[ . 1 . 2]" 1
197 1 26 ARG H 1 27 GLY H 3.300 . 3.300 2.695 2.673 2.731 . 0 0 "[ . 1 . 2]" 1
198 1 26 ARG H 1 27 GLY QA 5.800 . 5.800 4.606 4.586 4.640 . 0 0 "[ . 1 . 2]" 1
199 1 26 ARG HA 1 27 GLY H 3.070 . 3.070 2.993 2.977 3.006 . 0 0 "[ . 1 . 2]" 1
200 1 26 ARG HA 1 27 GLY QA 5.340 . 5.340 4.151 4.142 4.155 . 0 0 "[ . 1 . 2]" 1
201 1 26 ARG HB2 1 27 GLY H 4.760 . 4.760 4.477 4.410 4.495 . 0 0 "[ . 1 . 2]" 1
202 1 26 ARG HB3 1 27 GLY H 4.390 . 4.390 4.055 4.044 4.092 . 0 0 "[ . 1 . 2]" 1
203 1 27 GLY H 1 28 SER H 4.000 . 4.000 2.617 2.585 2.644 . 0 0 "[ . 1 . 2]" 1
204 1 27 GLY QA 1 28 SER H 4.340 . 4.340 2.799 2.785 2.810 . 0 0 "[ . 1 . 2]" 1
205 1 28 SER H 1 29 CYS H 4.070 . 4.070 4.195 4.166 4.223 0.153 18 0 "[ . 1 . 2]" 1
206 1 28 SER HA 1 29 CYS H 2.710 . 2.710 2.162 2.158 2.167 . 0 0 "[ . 1 . 2]" 1
207 1 28 SER HB2 1 29 CYS H 4.400 . 4.400 4.245 3.918 4.393 . 0 0 "[ . 1 . 2]" 1
208 1 28 SER HB3 1 29 CYS H 3.790 . 3.790 3.372 3.270 3.455 . 0 0 "[ . 1 . 2]" 1
209 1 29 CYS HA 1 30 VAL H 2.950 . 2.950 2.244 2.223 2.256 . 0 0 "[ . 1 . 2]" 1
210 1 29 CYS HA 1 30 VAL MG1 6.310 . 6.310 3.666 3.602 3.878 . 0 0 "[ . 1 . 2]" 1
211 1 29 CYS HA 1 30 VAL MG2 5.230 . 5.230 3.440 3.409 3.489 . 0 0 "[ . 1 . 2]" 1
212 1 29 CYS HB2 1 30 VAL H 4.290 . 4.290 4.098 4.073 4.139 . 0 0 "[ . 1 . 2]" 1
213 1 29 CYS HB3 1 30 VAL H 3.890 . 3.890 2.976 2.938 3.033 . 0 0 "[ . 1 . 2]" 1
214 1 29 CYS QB 1 30 VAL H 4.060 . 4.060 2.909 2.876 2.961 . 0 0 "[ . 1 . 2]" 1
215 1 30 VAL H 1 31 SER H 5.260 . 5.260 4.399 4.376 4.410 . 0 0 "[ . 1 . 2]" 1
216 1 30 VAL HA 1 31 SER H 2.900 . 2.900 2.392 2.328 2.426 . 0 0 "[ . 1 . 2]" 1
217 1 30 VAL HB 1 31 SER H 2.890 . 2.890 2.575 2.474 2.733 . 0 0 "[ . 1 . 2]" 1
218 1 30 VAL MG1 1 31 SER H 5.190 . 5.190 3.721 3.591 3.784 . 0 0 "[ . 1 . 2]" 1
219 1 30 VAL MG2 1 31 SER H 5.190 . 5.190 3.608 3.532 3.716 . 0 0 "[ . 1 . 2]" 1
220 1 30 VAL QG 1 31 SER H 4.770 . 4.770 3.261 3.224 3.334 . 0 0 "[ . 1 . 2]" 1
221 1 31 SER H 1 32 SER H 3.240 . 3.240 3.129 2.676 3.252 0.012 6 0 "[ . 1 . 2]" 1
222 1 31 SER HA 1 32 SER H 3.420 . 3.420 2.844 2.753 3.326 . 0 0 "[ . 1 . 2]" 1
223 1 1 LEU QB 1 3 ALA H 6.200 . 6.200 4.574 2.630 5.583 . 0 0 "[ . 1 . 2]" 1
224 1 4 CYS QB 1 6 PHE H 4.900 . 4.900 4.420 4.073 4.515 . 0 0 "[ . 1 . 2]" 1
225 1 6 PHE HB2 1 8 ASN H 3.920 . 3.920 3.906 3.806 3.962 0.042 4 0 "[ . 1 . 2]" 1
226 1 6 PHE HB3 1 8 ASN H 3.920 . 3.920 2.358 2.314 2.504 . 0 0 "[ . 1 . 2]" 1
227 1 6 PHE QB 1 8 ASN H 3.750 . 3.750 2.339 2.298 2.476 . 0 0 "[ . 1 . 2]" 1
228 1 6 PHE QD 1 8 ASN H 7.650 . 7.650 3.488 3.296 3.765 . 0 0 "[ . 1 . 2]" 1
229 1 11 CYS HB2 1 13 SER H 3.980 . 3.980 2.235 2.205 2.262 . 0 0 "[ . 1 . 2]" 1
230 1 11 CYS HB3 1 13 SER H 4.480 . 4.480 3.984 3.956 4.011 . 0 0 "[ . 1 . 2]" 1
231 1 11 CYS QB 1 13 SER H 3.170 . 3.170 2.223 2.194 2.250 . 0 0 "[ . 1 . 2]" 1
232 1 13 SER HA 1 15 ARG H 6.000 . 6.000 4.515 4.457 4.562 . 0 0 "[ . 1 . 2]" 1
233 1 15 ARG HA 1 17 CYS H 3.330 . 3.330 3.393 3.382 3.406 0.076 11 0 "[ . 1 . 2]" 1
234 1 18 CYS HB2 1 20 LEU H 5.800 . 5.800 3.685 3.264 3.861 . 0 0 "[ . 1 . 2]" 1
235 1 18 CYS HB3 1 20 LEU H 5.000 . 5.000 2.948 2.817 3.275 . 0 0 "[ . 1 . 2]" 1
236 1 19 GLU H 1 21 THR H 4.850 . 4.850 3.926 3.900 3.954 . 0 0 "[ . 1 . 2]" 1
237 1 19 GLU HA 1 21 THR H 4.110 . 4.110 3.833 3.803 3.855 . 0 0 "[ . 1 . 2]" 1
238 1 21 THR HB 1 23 VAL H 3.950 . 3.950 3.233 3.187 3.291 . 0 0 "[ . 1 . 2]" 1
239 1 23 VAL MG1 1 25 LYS H 6.530 . 6.530 3.077 3.013 3.168 . 0 0 "[ . 1 . 2]" 1
240 1 23 VAL MG1 1 25 LYS QE 7.420 . 7.420 3.482 3.131 3.755 . 0 0 "[ . 1 . 2]" 1
241 1 23 VAL MG2 1 25 LYS H 6.530 . 6.530 5.588 5.572 5.600 . 0 0 "[ . 1 . 2]" 1
242 1 23 VAL MG2 1 25 LYS QE 7.420 . 7.420 5.289 5.012 5.433 . 0 0 "[ . 1 . 2]" 1
243 1 25 LYS H 1 27 GLY H 4.600 . 4.600 4.477 4.449 4.507 . 0 0 "[ . 1 . 2]" 1
244 1 25 LYS HA 1 27 GLY H 4.230 . 4.230 3.375 3.348 3.421 . 0 0 "[ . 1 . 2]" 1
245 1 26 ARG H 1 28 SER H 5.350 . 5.350 4.261 4.247 4.282 . 0 0 "[ . 1 . 2]" 1
246 1 26 ARG HA 1 28 SER H 5.070 . 5.070 4.620 4.585 4.665 . 0 0 "[ . 1 . 2]" 1
247 1 30 VAL HB 1 32 SER H 3.330 . 3.330 3.172 2.573 3.348 0.018 20 0 "[ . 1 . 2]" 1
248 1 30 VAL QG 1 32 SER H 6.060 . 6.060 2.258 2.024 2.627 . 0 0 "[ . 1 . 2]" 1
249 1 13 SER H 1 16 ASP H 3.670 . 3.670 3.646 3.613 3.673 0.003 15 0 "[ . 1 . 2]" 1
250 1 13 SER H 1 16 ASP HB2 3.740 . 3.740 2.201 2.158 2.259 . 0 0 "[ . 1 . 2]" 1
251 1 13 SER H 1 16 ASP HB3 4.540 . 4.540 3.194 3.143 3.302 . 0 0 "[ . 1 . 2]" 1
252 1 13 SER H 1 16 ASP QB 3.520 . 3.520 2.164 2.123 2.223 . 0 0 "[ . 1 . 2]" 1
253 1 25 LYS H 1 28 SER H 3.170 . 3.170 3.275 3.257 3.295 0.125 18 0 "[ . 1 . 2]" 1
254 1 25 LYS HA 1 28 SER H 5.230 . 5.230 4.190 4.176 4.208 . 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 23
_Distance_constraint_stats_list.Viol_count 51
_Distance_constraint_stats_list.Viol_total 42.557
_Distance_constraint_stats_list.Viol_max 0.082
_Distance_constraint_stats_list.Viol_rms 0.0150
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0046
_Distance_constraint_stats_list.Viol_average_violations_only 0.0417
_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 6 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 CYS 0.829 0.055 9 0 "[ . 1 . 2]"
1 12 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ASP 0.829 0.055 9 0 "[ . 1 . 2]"
1 23 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 LYS 1.298 0.082 3 0 "[ . 1 . 2]"
1 29 CYS 1.211 0.082 3 0 "[ . 1 . 2]"
1 30 VAL 0.088 0.034 5 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 6 PHE HB3 1 10 ARG H 5.500 . 5.500 5.057 4.799 5.251 . 0 0 "[ . 1 . 2]" 2
2 1 12 SER H 1 16 ASP H 4.660 . 4.660 4.488 4.408 4.537 . 0 0 "[ . 1 . 2]" 2
3 1 12 SER H 1 16 ASP QB 4.340 . 4.340 2.104 2.046 2.163 . 0 0 "[ . 1 . 2]" 2
4 1 25 LYS H 1 29 CYS HA 3.790 . 3.790 3.851 3.828 3.872 0.082 3 0 "[ . 1 . 2]" 2
5 1 11 CYS HA 1 16 ASP HB2 5.000 . 5.000 4.164 4.062 4.233 . 0 0 "[ . 1 . 2]" 2
6 1 11 CYS HA 1 16 ASP HB3 4.500 . 4.500 2.859 2.749 2.941 . 0 0 "[ . 1 . 2]" 2
7 1 11 CYS HB2 1 16 ASP H 4.970 . 4.970 3.983 3.962 4.005 . 0 0 "[ . 1 . 2]" 2
8 1 11 CYS HB3 1 16 ASP H 4.970 . 4.970 5.011 5.001 5.025 0.055 9 0 "[ . 1 . 2]" 2
9 1 11 CYS QB 1 16 ASP H 4.770 . 4.770 3.837 3.819 3.856 . 0 0 "[ . 1 . 2]" 2
10 1 24 CYS HA 1 29 CYS HA 4.260 . 4.260 2.395 2.340 2.441 . 0 0 "[ . 1 . 2]" 2
11 1 24 CYS HA 1 29 CYS HB2 6.000 . 6.000 5.336 5.288 5.376 . 0 0 "[ . 1 . 2]" 2
12 1 24 CYS HA 1 29 CYS HB3 6.390 . 6.390 4.863 4.807 4.911 . 0 0 "[ . 1 . 2]" 2
13 1 25 LYS H 1 30 VAL H 4.320 . 4.320 4.301 4.200 4.354 0.034 5 0 "[ . 1 . 2]" 2
14 1 25 LYS H 1 30 VAL MG1 5.750 . 5.750 3.343 3.243 3.577 . 0 0 "[ . 1 . 2]" 2
15 1 25 LYS H 1 30 VAL MG2 5.750 . 5.750 2.789 2.443 2.910 . 0 0 "[ . 1 . 2]" 2
16 1 25 LYS H 1 30 VAL QG 5.370 . 5.370 2.652 2.404 2.737 . 0 0 "[ . 1 . 2]" 2
17 1 23 VAL H 1 29 CYS HA 5.570 . 5.570 4.569 4.491 4.648 . 0 0 "[ . 1 . 2]" 2
18 1 24 CYS HA 1 30 VAL H 4.260 . 4.260 3.527 3.446 3.584 . 0 0 "[ . 1 . 2]" 2
19 1 23 VAL H 1 30 VAL H 3.210 . 3.210 3.123 3.075 3.189 . 0 0 "[ . 1 . 2]" 2
20 1 23 VAL HB 1 30 VAL H 4.480 . 4.480 3.327 3.139 3.597 . 0 0 "[ . 1 . 2]" 2
21 1 23 VAL MG1 1 30 VAL H 6.530 . 6.530 4.197 4.057 4.453 . 0 0 "[ . 1 . 2]" 2
22 1 23 VAL MG2 1 30 VAL H 6.530 . 6.530 4.591 4.435 4.730 . 0 0 "[ . 1 . 2]" 2
23 1 23 VAL QG 1 30 VAL H 5.880 . 5.880 3.887 3.774 4.078 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 33
_Distance_constraint_stats_list.Viol_count 40
_Distance_constraint_stats_list.Viol_total 27.216
_Distance_constraint_stats_list.Viol_max 0.070
_Distance_constraint_stats_list.Viol_rms 0.0095
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0021
_Distance_constraint_stats_list.Viol_average_violations_only 0.0340
_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 14 ASN 1.002 0.070 11 0 "[ . 1 . 2]"
1 21 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 PRO 0.323 0.049 15 0 "[ . 1 . 2]"
1 23 VAL 0.036 0.026 15 0 "[ . 1 . 2]"
1 24 CYS 1.002 0.070 11 0 "[ . 1 . 2]"
1 29 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 SER 0.026 0.026 15 0 "[ . 1 . 2]"
1 32 SER 0.333 0.049 15 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 21 THR HB 1 29 CYS HB2 5.000 . 5.000 3.822 3.692 3.946 . 0 0 "[ . 1 . 2]" 3
2 1 23 VAL H 1 31 SER HA 4.110 . 4.110 3.925 3.870 4.136 0.026 15 0 "[ . 1 . 2]" 3
3 1 14 ASN QB 1 23 VAL HA 5.430 . 5.430 3.503 3.184 3.701 . 0 0 "[ . 1 . 2]" 3
4 1 14 ASN HD21 1 23 VAL HA 5.410 . 5.410 3.493 2.864 4.723 . 0 0 "[ . 1 . 2]" 3
5 1 14 ASN HD21 1 23 VAL MG1 6.530 . 6.530 4.184 3.659 4.930 . 0 0 "[ . 1 . 2]" 3
6 1 14 ASN HD21 1 23 VAL MG2 6.530 . 6.530 3.951 3.360 5.235 . 0 0 "[ . 1 . 2]" 3
7 1 14 ASN HD22 1 23 VAL HA 4.720 . 4.720 3.020 2.323 4.496 . 0 0 "[ . 1 . 2]" 3
8 1 14 ASN HD22 1 23 VAL MG1 6.530 . 6.530 2.936 2.406 3.921 . 0 0 "[ . 1 . 2]" 3
9 1 14 ASN HD22 1 23 VAL MG2 6.530 . 6.530 3.419 2.649 4.976 . 0 0 "[ . 1 . 2]" 3
10 1 21 THR HB 1 30 VAL H 5.190 . 5.190 2.561 2.418 2.867 . 0 0 "[ . 1 . 2]" 3
11 1 21 THR HB 1 30 VAL HA 4.500 . 4.500 3.950 3.751 4.378 . 0 0 "[ . 1 . 2]" 3
12 1 22 PRO HD2 1 31 SER HA 3.920 . 3.920 1.980 1.962 2.135 . 0 0 "[ . 1 . 2]" 3
13 1 22 PRO HD3 1 31 SER HA 4.520 . 4.520 2.414 2.001 2.595 . 0 0 "[ . 1 . 2]" 3
14 1 23 VAL MG1 1 32 SER HA 5.470 . 5.470 3.606 2.867 4.478 . 0 0 "[ . 1 . 2]" 3
15 1 23 VAL MG2 1 32 SER HA 5.470 . 5.470 2.299 1.917 2.850 . 0 0 "[ . 1 . 2]" 3
16 1 23 VAL QG 1 32 SER HA 4.570 . 4.570 2.270 1.890 2.772 0.010 20 0 "[ . 1 . 2]" 3
17 1 21 THR MG 1 30 VAL HA 3.500 . 3.500 2.554 2.267 2.760 . 0 0 "[ . 1 . 2]" 3
18 1 14 ASN H 1 24 CYS H 4.510 . 4.510 4.560 4.542 4.580 0.070 11 0 "[ . 1 . 2]" 3
19 1 14 ASN H 1 24 CYS HB2 5.500 . 5.500 4.157 4.119 4.204 . 0 0 "[ . 1 . 2]" 3
20 1 14 ASN H 1 24 CYS HB3 5.500 . 5.500 3.126 2.992 3.250 . 0 0 "[ . 1 . 2]" 3
21 1 14 ASN H 1 24 CYS QB 5.320 . 5.320 3.040 2.925 3.144 . 0 0 "[ . 1 . 2]" 3
22 1 14 ASN HA 1 24 CYS H 3.670 . 3.670 2.958 2.859 3.085 . 0 0 "[ . 1 . 2]" 3
23 1 14 ASN HA 1 24 CYS HB2 4.050 . 4.050 2.460 2.307 2.588 . 0 0 "[ . 1 . 2]" 3
24 1 14 ASN HA 1 24 CYS HB3 3.580 . 3.580 2.532 2.304 2.722 . 0 0 "[ . 1 . 2]" 3
25 1 14 ASN HA 1 24 CYS QB 2.980 . 2.980 2.221 2.054 2.360 . 0 0 "[ . 1 . 2]" 3
26 1 14 ASN HB2 1 24 CYS H 5.500 . 5.500 4.845 4.728 5.128 . 0 0 "[ . 1 . 2]" 3
27 1 14 ASN HB3 1 24 CYS H 5.500 . 5.500 4.538 4.097 4.750 . 0 0 "[ . 1 . 2]" 3
28 1 14 ASN HD22 1 24 CYS H 5.500 . 5.500 3.639 3.195 4.264 . 0 0 "[ . 1 . 2]" 3
29 1 21 THR HA 1 31 SER H 6.050 . 6.050 4.172 3.927 4.429 . 0 0 "[ . 1 . 2]" 3
30 1 21 THR HA 1 31 SER HA 3.050 . 3.050 2.256 1.986 2.626 . 0 0 "[ . 1 . 2]" 3
31 1 21 THR HB 1 31 SER H 6.190 . 6.190 4.961 4.667 5.433 . 0 0 "[ . 1 . 2]" 3
32 1 22 PRO HD2 1 32 SER H 4.260 . 4.260 3.140 3.004 3.366 . 0 0 "[ . 1 . 2]" 3
33 1 22 PRO HD3 1 32 SER H 4.660 . 4.660 4.668 4.572 4.709 0.049 15 0 "[ . 1 . 2]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 16
_Distance_constraint_stats_list.Viol_count 56
_Distance_constraint_stats_list.Viol_total 56.572
_Distance_constraint_stats_list.Viol_max 0.170
_Distance_constraint_stats_list.Viol_rms 0.0279
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0088
_Distance_constraint_stats_list.Viol_average_violations_only 0.0505
_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 4 CYS 1.939 0.170 9 0 "[ . 1 . 2]"
1 5 LEU 0.890 0.035 7 0 "[ . 1 . 2]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 CYS 0.467 0.035 7 0 "[ . 1 . 2]"
1 18 CYS 2.361 0.170 9 0 "[ . 1 . 2]"
1 19 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 SER 0.000 0.000 . 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 13 SER HA 1 24 CYS HB2 4.850 . 4.850 4.278 4.198 4.362 . 0 0 "[ . 1 . 2]" 4
2 1 13 SER HA 1 24 CYS HB3 4.170 . 4.170 3.050 2.951 3.145 . 0 0 "[ . 1 . 2]" 4
3 1 21 THR HA 1 32 SER H 5.000 . 5.000 4.468 4.315 4.700 . 0 0 "[ . 1 . 2]" 4
4 1 5 LEU H 1 17 CYS HA 5.500 . 5.500 5.512 5.282 5.535 0.035 7 0 "[ . 1 . 2]" 4
5 1 17 CYS HB3 1 29 CYS HB2 5.730 . 5.730 4.270 4.146 4.361 . 0 0 "[ . 1 . 2]" 4
6 1 17 CYS HB3 1 29 CYS HB3 5.030 . 5.030 2.847 2.722 2.942 . 0 0 "[ . 1 . 2]" 4
7 1 17 CYS QB 1 29 CYS HA 5.730 . 5.730 3.809 3.768 3.861 . 0 0 "[ . 1 . 2]" 4
8 1 5 LEU H 1 18 CYS HB2 5.500 . 5.500 5.519 5.489 5.535 0.035 9 0 "[ . 1 . 2]" 4
9 1 5 LEU H 1 18 CYS HB3 5.500 . 5.500 5.173 4.613 5.530 0.030 13 0 "[ . 1 . 2]" 4
10 1 11 CYS HB2 1 24 CYS HB2 5.570 . 5.570 3.349 3.308 3.401 . 0 0 "[ . 1 . 2]" 4
11 1 11 CYS HB2 1 24 CYS HB3 5.070 . 5.070 4.284 4.253 4.311 . 0 0 "[ . 1 . 2]" 4
12 1 11 CYS QB 1 24 CYS QB 4.090 . 4.090 3.093 3.067 3.124 . 0 0 "[ . 1 . 2]" 4
13 1 4 CYS HA 1 18 CYS HB2 4.000 . 4.000 4.075 3.768 4.170 0.170 9 0 "[ . 1 . 2]" 4
14 1 4 CYS HA 1 18 CYS HB3 4.500 . 4.500 3.232 2.491 3.712 . 0 0 "[ . 1 . 2]" 4
15 1 4 CYS HB3 1 19 GLU H 5.500 . 5.500 4.158 3.891 4.793 . 0 0 "[ . 1 . 2]" 4
16 1 11 CYS H 1 27 GLY QA 3.920 . 3.920 3.162 3.042 3.232 . 0 0 "[ . 1 . 2]" 4
stop_
save_
save_distance_constraint_statistics_5
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 5
_Distance_constraint_stats_list.Constraint_count 5
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 CYS 0.000 0.000 . 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 11 CYS H 1 28 SER HA 3.920 . 3.920 3.100 2.934 3.227 . 0 0 "[ . 1 . 2]" 5
2 1 10 ARG HA 1 28 SER HA 4.000 . 4.000 2.414 2.257 2.574 . 0 0 "[ . 1 . 2]" 5
3 1 11 CYS H 1 29 CYS H 4.220 . 4.220 3.922 3.787 4.092 . 0 0 "[ . 1 . 2]" 5
4 1 10 ARG HA 1 29 CYS H 4.000 . 4.000 3.364 3.228 3.531 . 0 0 "[ . 1 . 2]" 5
5 1 9 GLY QA 1 29 CYS HB2 6.500 . 6.500 2.273 2.069 2.579 . 0 0 "[ . 1 . 2]" 5
stop_
save_
save_distance_constraint_statistics_6
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 6
_Distance_constraint_stats_list.Constraint_count 12
_Distance_constraint_stats_list.Viol_count 137
_Distance_constraint_stats_list.Viol_total 105.513
_Distance_constraint_stats_list.Viol_max 0.140
_Distance_constraint_stats_list.Viol_rms 0.0351
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0220
_Distance_constraint_stats_list.Viol_average_violations_only 0.0385
_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 13 SER 0.498 0.043 11 0 "[ . 1 . 2]"
1 14 ASN 0.203 0.014 20 0 "[ . 1 . 2]"
1 16 ASP 0.498 0.043 11 0 "[ . 1 . 2]"
1 17 CYS 0.203 0.014 20 0 "[ . 1 . 2]"
1 18 CYS 0.663 0.067 4 0 "[ . 1 . 2]"
1 21 THR 0.663 0.067 4 0 "[ . 1 . 2]"
1 25 LYS 3.912 0.140 12 0 "[ . 1 . 2]"
1 28 SER 3.912 0.140 12 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 18 CYS O 1 21 THR H 2.300 2.100 2.300 2.317 2.308 2.324 0.024 4 0 "[ . 1 . 2]" 6
2 1 18 CYS O 1 21 THR N 3.300 3.000 3.300 3.100 3.085 3.115 . 0 0 "[ . 1 . 2]" 6
3 1 25 LYS H 1 28 SER O 2.300 2.100 2.300 2.365 2.354 2.374 0.074 10 0 "[ . 1 . 2]" 6
4 1 25 LYS N 1 28 SER O 3.300 3.000 3.300 3.129 3.118 3.148 . 0 0 "[ . 1 . 2]" 6
5 1 25 LYS O 1 28 SER H 2.300 2.100 2.300 2.091 2.080 2.114 0.020 18 0 "[ . 1 . 2]" 6
6 1 25 LYS O 1 28 SER N 3.300 3.000 3.300 2.880 2.860 2.892 0.140 12 0 "[ . 1 . 2]" 6
7 1 18 CYS H 1 21 THR OG1 2.300 2.100 2.300 2.315 2.280 2.367 0.067 4 0 "[ . 1 . 2]" 6
8 1 18 CYS N 1 21 THR OG1 3.300 3.000 3.300 3.162 3.039 3.224 . 0 0 "[ . 1 . 2]" 6
9 1 13 SER O 1 16 ASP H 2.300 2.100 2.300 2.120 2.096 2.160 0.004 11 0 "[ . 1 . 2]" 6
10 1 13 SER O 1 16 ASP N 3.300 3.000 3.300 2.975 2.957 2.999 0.043 11 0 "[ . 1 . 2]" 6
11 1 14 ASN O 1 17 CYS H 2.300 2.100 2.300 2.310 2.307 2.314 0.014 20 0 "[ . 1 . 2]" 6
12 1 14 ASN O 1 17 CYS N 3.300 3.000 3.300 3.251 3.246 3.256 . 0 0 "[ . 1 . 2]" 6
stop_
save_
save_distance_constraint_statistics_7
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 7
_Distance_constraint_stats_list.Constraint_count 4
_Distance_constraint_stats_list.Viol_count 61
_Distance_constraint_stats_list.Viol_total 65.754
_Distance_constraint_stats_list.Viol_max 0.138
_Distance_constraint_stats_list.Viol_rms 0.0458
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0411
_Distance_constraint_stats_list.Viol_average_violations_only 0.0539
_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 23 VAL 3.288 0.138 14 0 "[ . 1 . 2]"
1 30 VAL 3.288 0.138 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 23 VAL H 1 30 VAL O 2.300 2.100 2.300 2.417 2.388 2.438 0.138 14 0 "[ . 1 . 2]" 7
2 1 23 VAL N 1 30 VAL O 3.300 3.000 3.300 3.249 3.213 3.312 0.012 5 0 "[ . 1 . 2]" 7
3 1 23 VAL O 1 30 VAL H 2.300 2.100 2.300 2.070 2.059 2.084 0.041 11 0 "[ . 1 . 2]" 7
4 1 23 VAL O 1 30 VAL N 3.300 3.000 3.300 2.983 2.975 2.992 0.025 10 0 "[ . 1 . 2]" 7
stop_
save_
save_distance_constraint_statistics_8
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 8
_Distance_constraint_stats_list.Constraint_count 2
_Distance_constraint_stats_list.Viol_count 25
_Distance_constraint_stats_list.Viol_total 17.476
_Distance_constraint_stats_list.Viol_max 0.053
_Distance_constraint_stats_list.Viol_rms 0.0221
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0218
_Distance_constraint_stats_list.Viol_average_violations_only 0.0350
_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 11 CYS 0.874 0.053 9 0 "[ . 1 . 2]"
1 27 GLY 0.874 0.053 9 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 11 CYS H 1 27 GLY O 2.300 2.100 2.300 2.343 2.328 2.353 0.053 9 0 "[ . 1 . 2]" 8
2 1 11 CYS N 1 27 GLY O 3.300 3.000 3.300 3.292 3.270 3.304 0.004 6 0 "[ . 1 . 2]" 8
stop_
save_
save_distance_constraint_statistics_9
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 9
_Distance_constraint_stats_list.Constraint_count 2
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 0.120
_Distance_constraint_stats_list.Viol_max 0.003
_Distance_constraint_stats_list.Viol_rms 0.0006
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0020
_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 14 ASN 0.006 0.003 11 0 "[ . 1 . 2]"
1 24 CYS 0.006 0.003 11 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 14 ASN OD1 1 24 CYS H 2.300 2.100 2.300 2.205 2.166 2.255 . 0 0 "[ . 1 . 2]" 9
2 1 14 ASN OD1 1 24 CYS N 3.300 3.000 3.300 3.022 2.997 3.080 0.003 11 0 "[ . 1 . 2]" 9
stop_
save_
save_distance_constraint_statistics_10
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 10
_Distance_constraint_stats_list.Constraint_count 2
_Distance_constraint_stats_list.Viol_count 40
_Distance_constraint_stats_list.Viol_total 46.628
_Distance_constraint_stats_list.Viol_max 0.092
_Distance_constraint_stats_list.Viol_rms 0.0215
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0583
_Distance_constraint_stats_list.Viol_average_violations_only 0.0583
_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 GLY 2.331 0.092 7 0 "[ . 1 . 2]"
1 29 CYS 2.331 0.092 7 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 9 GLY O 1 29 CYS H 2.700 2.500 2.700 2.461 2.442 2.483 0.058 7 0 "[ . 1 . 2]" 10
2 1 9 GLY O 1 29 CYS N 3.200 2.900 3.200 3.278 3.261 3.292 0.092 7 0 "[ . 1 . 2]" 10
stop_
save_
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