NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
648060 |
6otb   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6otb
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 115
_Distance_constraint_stats_list.Viol_total 37.696
_Distance_constraint_stats_list.Viol_max 0.068
_Distance_constraint_stats_list.Viol_rms 0.0056
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0007
_Distance_constraint_stats_list.Viol_average_violations_only 0.0164
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 CYS 0.199 0.014 12 0 "[ . 1 . 2]"
1 5 ASN 0.175 0.011 19 0 "[ . 1 . 2]"
1 6 PRO 1.386 0.068 9 0 "[ . 1 . 2]"
1 7 ALA 1.297 0.068 9 0 "[ . 1 . 2]"
1 8 CYS 0.110 0.007 8 0 "[ . 1 . 2]"
1 9 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ASN 0.010 0.003 1 0 "[ . 1 . 2]"
1 12 TYR 0.388 0.011 19 0 "[ . 1 . 2]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 CYS 0.005 0.001 1 0 "[ . 1 . 2]"
1 15 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 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 4 CYS H 1 4 CYS HB3 . . 3.840 3.850 3.846 3.854 0.014 12 0 "[ . 1 . 2]" 1
2 1 3 CYS HB2 1 4 CYS H . . 4.960 4.190 4.114 4.220 . 0 0 "[ . 1 . 2]" 1
3 1 4 CYS H 1 12 TYR QB . . 4.760 3.320 3.281 3.352 . 0 0 "[ . 1 . 2]" 1
4 1 4 CYS H 1 4 CYS HB2 . . 3.200 2.762 2.756 2.768 . 0 0 "[ . 1 . 2]" 1
5 1 4 CYS H 1 5 ASN HB3 . . 4.700 4.661 4.657 4.671 . 0 0 "[ . 1 . 2]" 1
6 1 3 CYS HB3 1 4 CYS H . . 4.510 2.986 2.862 3.037 . 0 0 "[ . 1 . 2]" 1
7 1 3 CYS HA 1 4 CYS H . . 2.700 2.237 2.224 2.272 . 0 0 "[ . 1 . 2]" 1
8 1 4 CYS H 1 5 ASN HD21 . . 4.680 4.347 4.112 4.545 . 0 0 "[ . 1 . 2]" 1
9 1 4 CYS H 1 5 ASN HD22 . . 5.020 4.051 3.898 4.186 . 0 0 "[ . 1 . 2]" 1
10 1 2 CYS H 1 2 CYS HB2 . . 3.880 2.545 2.386 2.637 . 0 0 "[ . 1 . 2]" 1
11 1 2 CYS H 1 2 CYS HB3 . . 3.730 3.607 3.578 3.636 . 0 0 "[ . 1 . 2]" 1
12 1 14 CYS H 1 14 CYS HB3 . . 3.750 2.742 2.735 2.747 . 0 0 "[ . 1 . 2]" 1
13 1 14 CYS HA 1 15 GLY H . . 3.540 2.144 2.142 2.158 . 0 0 "[ . 1 . 2]" 1
14 1 6 PRO HD2 1 7 ALA H . . 4.370 2.649 2.648 2.651 . 0 0 "[ . 1 . 2]" 1
15 1 6 PRO HD3 1 7 ALA H . . 4.370 3.836 3.835 3.837 . 0 0 "[ . 1 . 2]" 1
16 1 7 ALA H 1 7 ALA MB . . 3.000 2.162 2.029 2.235 . 0 0 "[ . 1 . 2]" 1
17 1 6 PRO HB2 1 7 ALA H . . 3.950 3.259 3.253 3.272 . 0 0 "[ . 1 . 2]" 1
18 1 5 ASN HB2 1 7 ALA H . . 4.230 2.666 2.656 2.674 . 0 0 "[ . 1 . 2]" 1
19 1 5 ASN HB3 1 7 ALA H . . 4.450 4.417 4.405 4.425 . 0 0 "[ . 1 . 2]" 1
20 1 16 THR MG 1 17 SER H . . 4.140 3.755 3.508 4.072 . 0 0 "[ . 1 . 2]" 1
21 1 16 THR HB 1 17 SER H . . 3.530 2.625 2.447 2.748 . 0 0 "[ . 1 . 2]" 1
22 1 15 GLY QA 1 17 SER H . . 3.980 3.497 3.324 3.742 . 0 0 "[ . 1 . 2]" 1
23 1 12 TYR HA 1 13 GLY H . . 3.560 3.518 3.517 3.519 . 0 0 "[ . 1 . 2]" 1
24 1 12 TYR H 1 13 GLY H . . 3.130 1.929 1.927 1.931 . 0 0 "[ . 1 . 2]" 1
25 1 16 THR H 1 18 CYS H . . 4.140 4.014 3.887 4.121 . 0 0 "[ . 1 . 2]" 1
26 1 7 ALA H 1 8 CYS H . . 3.370 2.796 2.794 2.798 . 0 0 "[ . 1 . 2]" 1
27 1 5 ASN HB2 1 5 ASN HD21 . . 3.540 3.229 3.169 3.301 . 0 0 "[ . 1 . 2]" 1
28 1 5 ASN HB3 1 5 ASN HD21 . . 3.370 2.118 2.115 2.123 . 0 0 "[ . 1 . 2]" 1
29 1 8 CYS HB3 1 9 GLY H . . 4.770 2.612 2.598 2.630 . 0 0 "[ . 1 . 2]" 1
30 1 9 GLY H 1 12 TYR QB . . 4.860 4.577 4.548 4.591 . 0 0 "[ . 1 . 2]" 1
31 1 12 TYR H 1 12 TYR QB . . 3.440 3.121 3.119 3.122 . 0 0 "[ . 1 . 2]" 1
32 1 18 CYS H 1 18 CYS HB3 . . 3.690 3.192 2.465 3.581 . 0 0 "[ . 1 . 2]" 1
33 1 18 CYS H 1 18 CYS HB2 . . 3.690 2.367 2.174 2.836 . 0 0 "[ . 1 . 2]" 1
34 1 8 CYS H 1 8 CYS HB2 . . 3.550 2.581 2.556 2.595 . 0 0 "[ . 1 . 2]" 1
35 1 19 SER H 1 19 SER QB . . 3.890 2.527 2.174 2.993 . 0 0 "[ . 1 . 2]" 1
36 1 16 THR HB 1 18 CYS H . . 5.020 4.953 4.855 5.018 . 0 0 "[ . 1 . 2]" 1
37 1 15 GLY QA 1 18 CYS H . . 4.710 3.310 2.887 3.471 . 0 0 "[ . 1 . 2]" 1
38 1 8 CYS HB2 1 9 GLY H . . 4.390 3.938 3.919 3.952 . 0 0 "[ . 1 . 2]" 1
39 1 5 ASN HD21 1 7 ALA MB . . 4.920 4.761 4.589 4.869 . 0 0 "[ . 1 . 2]" 1
40 1 5 ASN HA 1 5 ASN HD21 . . 4.650 4.222 4.136 4.286 . 0 0 "[ . 1 . 2]" 1
41 1 11 ASN HD21 1 12 TYR H . . 4.510 2.063 2.009 2.077 . 0 0 "[ . 1 . 2]" 1
42 1 5 ASN H 1 5 ASN HD21 . . 4.300 3.050 2.835 3.212 . 0 0 "[ . 1 . 2]" 1
43 1 11 ASN HA 1 11 ASN HD21 . . 4.490 2.080 2.065 2.156 . 0 0 "[ . 1 . 2]" 1
44 1 5 ASN HB3 1 5 ASN HD22 . . 4.000 3.436 3.434 3.438 . 0 0 "[ . 1 . 2]" 1
45 1 4 CYS HB2 1 5 ASN H . . 3.770 2.605 2.602 2.614 . 0 0 "[ . 1 . 2]" 1
46 1 5 ASN H 1 5 ASN HB3 . . 3.530 2.814 2.811 2.819 . 0 0 "[ . 1 . 2]" 1
47 1 5 ASN H 1 12 TYR QB . . 5.120 3.998 3.972 4.019 . 0 0 "[ . 1 . 2]" 1
48 1 5 ASN H 1 8 CYS HB2 . . 4.320 4.205 4.192 4.218 . 0 0 "[ . 1 . 2]" 1
49 1 4 CYS HB3 1 5 ASN H . . 4.550 3.655 3.621 3.672 . 0 0 "[ . 1 . 2]" 1
50 1 4 CYS H 1 5 ASN H . . 3.190 1.896 1.893 1.897 . 0 0 "[ . 1 . 2]" 1
51 1 12 TYR H 1 12 TYR QD . . 4.120 2.914 2.912 2.918 . 0 0 "[ . 1 . 2]" 1
52 1 12 TYR QD 1 13 GLY H . . 4.200 2.143 2.140 2.145 . 0 0 "[ . 1 . 2]" 1
53 1 11 ASN HD21 1 13 GLY H . . 5.120 2.654 2.544 2.675 . 0 0 "[ . 1 . 2]" 1
54 1 5 ASN H 1 7 ALA H . . 5.500 5.487 5.466 5.498 . 0 0 "[ . 1 . 2]" 1
55 1 5 ASN HB2 1 12 TYR QD . . 5.500 5.509 5.505 5.511 0.011 19 0 "[ . 1 . 2]" 1
56 1 8 CYS HB3 1 12 TYR QD . . 4.280 3.497 3.478 3.540 . 0 0 "[ . 1 . 2]" 1
57 1 3 CYS HB3 1 12 TYR QD . . 5.270 4.242 4.202 4.276 . 0 0 "[ . 1 . 2]" 1
58 1 12 TYR QD 1 13 GLY HA3 . . 4.250 4.192 4.190 4.194 . 0 0 "[ . 1 . 2]" 1
59 1 12 TYR QD 1 13 GLY HA2 . . 4.250 3.258 3.253 3.260 . 0 0 "[ . 1 . 2]" 1
60 1 4 CYS HA 1 12 TYR QD . . 3.990 3.177 3.137 3.207 . 0 0 "[ . 1 . 2]" 1
61 1 12 TYR HA 1 12 TYR QD . . 3.810 3.683 3.682 3.684 . 0 0 "[ . 1 . 2]" 1
62 1 6 PRO HA 1 12 TYR QD . . 4.260 2.428 2.379 2.451 . 0 0 "[ . 1 . 2]" 1
63 1 12 TYR QE 1 14 CYS HB3 . . 4.830 4.827 4.820 4.831 0.001 1 0 "[ . 1 . 2]" 1
64 1 12 TYR QE 1 14 CYS HB2 . . 4.830 4.553 4.537 4.566 . 0 0 "[ . 1 . 2]" 1
65 1 6 PRO HD2 1 12 TYR QE . . 4.760 4.764 4.763 4.766 0.006 9 0 "[ . 1 . 2]" 1
66 1 6 PRO HD3 1 12 TYR QE . . 4.760 3.550 3.545 3.553 . 0 0 "[ . 1 . 2]" 1
67 1 6 PRO HA 1 12 TYR QE . . 4.670 1.997 1.996 1.999 . 0 0 "[ . 1 . 2]" 1
68 1 5 ASN HA 1 12 TYR QE . . 4.670 4.375 4.363 4.399 . 0 0 "[ . 1 . 2]" 1
69 1 5 ASN HA 1 12 TYR QD . . 5.180 4.414 4.410 4.417 . 0 0 "[ . 1 . 2]" 1
70 1 12 TYR QE 1 14 CYS H . . 4.790 3.745 3.743 3.747 . 0 0 "[ . 1 . 2]" 1
71 1 12 TYR QD 1 14 CYS H . . 5.040 1.935 1.934 1.937 . 0 0 "[ . 1 . 2]" 1
72 1 5 ASN HD22 1 7 ALA MB . . 4.560 4.472 4.359 4.557 . 0 0 "[ . 1 . 2]" 1
73 1 5 ASN HA 1 6 PRO HG3 . . 4.960 4.501 4.500 4.502 . 0 0 "[ . 1 . 2]" 1
74 1 5 ASN HA 1 7 ALA H . . 5.200 4.267 4.258 4.272 . 0 0 "[ . 1 . 2]" 1
75 1 8 CYS HB2 1 12 TYR QD . . 5.090 4.986 4.975 5.006 . 0 0 "[ . 1 . 2]" 1
76 1 6 PRO HB2 1 7 ALA HA . . 4.940 4.047 4.045 4.052 . 0 0 "[ . 1 . 2]" 1
77 1 6 PRO HB3 1 7 ALA HA . . 5.500 5.565 5.562 5.568 0.068 9 0 "[ . 1 . 2]" 1
78 1 5 ASN HA 1 6 PRO HD2 . . 3.200 2.447 2.445 2.447 . 0 0 "[ . 1 . 2]" 1
79 1 5 ASN HA 1 6 PRO HD3 . . 3.200 2.318 2.317 2.319 . 0 0 "[ . 1 . 2]" 1
80 1 16 THR HA 1 18 CYS H . . 5.040 4.285 4.154 4.612 . 0 0 "[ . 1 . 2]" 1
81 1 7 ALA HA 1 9 GLY H . . 4.590 4.224 4.208 4.238 . 0 0 "[ . 1 . 2]" 1
82 1 6 PRO HA 1 8 CYS H . . 4.610 4.010 4.002 4.014 . 0 0 "[ . 1 . 2]" 1
83 1 16 THR H 1 16 THR HB . . 3.490 2.736 2.524 3.295 . 0 0 "[ . 1 . 2]" 1
84 1 15 GLY QA 1 16 THR H . . 2.770 2.244 2.163 2.280 . 0 0 "[ . 1 . 2]" 1
85 1 1 GLY QA 1 2 CYS H . . 2.790 2.209 2.111 2.283 . 0 0 "[ . 1 . 2]" 1
86 1 5 ASN H 1 5 ASN HB2 . . 3.840 3.569 3.568 3.570 . 0 0 "[ . 1 . 2]" 1
87 1 5 ASN HB2 1 8 CYS H . . 4.650 3.687 3.680 3.705 . 0 0 "[ . 1 . 2]" 1
88 1 11 ASN HB2 1 12 TYR H . . 5.090 4.079 4.019 4.399 . 0 0 "[ . 1 . 2]" 1
89 1 8 CYS H 1 8 CYS HB3 . . 3.930 2.477 2.462 2.500 . 0 0 "[ . 1 . 2]" 1
90 1 11 ASN HB3 1 12 TYR H . . 5.090 4.076 3.487 4.184 . 0 0 "[ . 1 . 2]" 1
91 1 12 TYR QB 1 13 GLY H . . 3.720 3.269 3.264 3.271 . 0 0 "[ . 1 . 2]" 1
92 1 11 ASN H 1 11 ASN HB2 . . 4.190 3.285 2.705 3.391 . 0 0 "[ . 1 . 2]" 1
93 1 11 ASN H 1 11 ASN HB3 . . 4.190 2.812 2.708 3.368 . 0 0 "[ . 1 . 2]" 1
94 1 2 CYS HB2 1 3 CYS H . . 4.350 3.990 3.629 4.213 . 0 0 "[ . 1 . 2]" 1
95 1 14 CYS H 1 14 CYS HB2 . . 3.750 2.330 2.325 2.336 . 0 0 "[ . 1 . 2]" 1
96 1 2 CYS HB3 1 3 CYS H . . 4.200 3.043 2.615 3.307 . 0 0 "[ . 1 . 2]" 1
97 1 12 TYR QB 1 14 CYS H . . 4.530 3.229 3.223 3.231 . 0 0 "[ . 1 . 2]" 1
98 1 4 CYS HA 1 12 TYR QB . . 3.890 2.103 2.100 2.106 . 0 0 "[ . 1 . 2]" 1
99 1 3 CYS HB3 1 12 TYR HA . . 4.780 3.139 3.096 3.230 . 0 0 "[ . 1 . 2]" 1
100 1 5 ASN HB2 1 6 PRO HD3 . . 3.630 3.433 3.431 3.434 . 0 0 "[ . 1 . 2]" 1
101 1 8 CYS HB2 1 12 TYR QB . . 4.320 4.326 4.321 4.327 0.007 8 0 "[ . 1 . 2]" 1
102 1 5 ASN HB3 1 6 PRO HD3 . . 4.240 4.064 4.061 4.067 . 0 0 "[ . 1 . 2]" 1
103 1 5 ASN HB2 1 6 PRO HD2 . . 3.630 1.978 1.976 1.979 . 0 0 "[ . 1 . 2]" 1
104 1 5 ASN HB3 1 6 PRO HD2 . . 4.240 3.053 3.050 3.056 . 0 0 "[ . 1 . 2]" 1
105 1 12 TYR QB 1 13 GLY HA3 . . 5.270 4.778 4.777 4.779 . 0 0 "[ . 1 . 2]" 1
106 1 1 GLY QA 1 2 CYS HB2 . . 4.560 4.457 4.300 4.539 . 0 0 "[ . 1 . 2]" 1
107 1 12 TYR QB 1 13 GLY HA2 . . 5.270 4.719 4.716 4.720 . 0 0 "[ . 1 . 2]" 1
108 1 5 ASN HA 1 6 PRO HG2 . . 4.960 4.551 4.550 4.552 . 0 0 "[ . 1 . 2]" 1
109 1 16 THR H 1 16 THR MG . . 3.790 3.738 3.367 3.783 . 0 0 "[ . 1 . 2]" 1
110 1 16 THR HA 1 16 THR MG . . 2.880 2.218 2.076 2.374 . 0 0 "[ . 1 . 2]" 1
111 1 7 ALA H 1 9 GLY H . . 4.700 4.464 4.441 4.474 . 0 0 "[ . 1 . 2]" 1
112 1 7 ALA MB 1 8 CYS H . . 4.030 2.718 2.661 2.781 . 0 0 "[ . 1 . 2]" 1
113 1 3 CYS HB3 1 8 CYS H . . 5.500 5.129 5.032 5.171 . 0 0 "[ . 1 . 2]" 1
114 1 8 CYS H 1 9 GLY H . . 3.370 2.805 2.787 2.814 . 0 0 "[ . 1 . 2]" 1
115 1 11 ASN HD21 1 12 TYR QD . . 4.220 4.215 4.180 4.223 0.003 1 0 "[ . 1 . 2]" 1
116 1 5 ASN H 1 5 ASN HD22 . . 3.470 3.361 3.244 3.450 . 0 0 "[ . 1 . 2]" 1
117 1 11 ASN HD21 1 12 TYR QE . . 4.810 4.720 4.704 4.785 . 0 0 "[ . 1 . 2]" 1
118 1 17 SER H 1 18 CYS H . . 3.150 2.625 2.343 2.727 . 0 0 "[ . 1 . 2]" 1
119 1 5 ASN H 1 6 PRO QD . . 4.770 4.361 4.360 4.362 . 0 0 "[ . 1 . 2]" 1
120 1 5 ASN HA 1 6 PRO QD . . 2.660 2.117 2.116 2.118 . 0 0 "[ . 1 . 2]" 1
121 1 5 ASN HB2 1 6 PRO QD . . 3.180 1.966 1.964 1.967 . 0 0 "[ . 1 . 2]" 1
122 1 6 PRO QG 1 7 ALA H . . 4.480 2.262 2.254 2.277 . 0 0 "[ . 1 . 2]" 1
123 1 6 PRO QG 1 12 TYR QD . . 5.350 5.269 5.234 5.286 . 0 0 "[ . 1 . 2]" 1
124 1 6 PRO QG 1 12 TYR QE . . 5.010 4.078 4.048 4.093 . 0 0 "[ . 1 . 2]" 1
125 1 6 PRO QD 1 7 ALA H . . 3.690 2.604 2.603 2.605 . 0 0 "[ . 1 . 2]" 1
126 1 9 GLY QA 1 10 PRO QG . . 4.280 3.671 3.670 3.672 . 0 0 "[ . 1 . 2]" 1
127 1 10 PRO QG 1 11 ASN H . . 4.400 2.331 2.324 2.334 . 0 0 "[ . 1 . 2]" 1
128 1 11 ASN H 1 11 ASN QB . . 3.560 2.609 2.600 2.613 . 0 0 "[ . 1 . 2]" 1
129 1 11 ASN QB 1 12 TYR H . . 4.320 3.607 3.360 3.654 . 0 0 "[ . 1 . 2]" 1
130 1 11 ASN HD21 1 13 GLY QA . . 5.000 3.781 3.652 3.805 . 0 0 "[ . 1 . 2]" 1
131 1 12 TYR H 1 13 GLY QA . . 4.710 3.806 3.804 3.807 . 0 0 "[ . 1 . 2]" 1
132 1 12 TYR QB 1 13 GLY QA . . 4.450 4.230 4.228 4.231 . 0 0 "[ . 1 . 2]" 1
133 1 12 TYR QD 1 13 GLY QA . . 3.650 3.152 3.148 3.153 . 0 0 "[ . 1 . 2]" 1
134 1 12 TYR QD 1 14 CYS QB . . 4.260 3.047 3.041 3.061 . 0 0 "[ . 1 . 2]" 1
135 1 12 TYR QE 1 14 CYS QB . . 4.250 4.166 4.159 4.172 . 0 0 "[ . 1 . 2]" 1
136 1 13 GLY QA 1 14 CYS H . . 3.020 2.602 2.602 2.604 . 0 0 "[ . 1 . 2]" 1
137 1 15 GLY H 1 18 CYS QB . . 4.350 2.842 2.324 3.611 . 0 0 "[ . 1 . 2]" 1
138 1 17 SER H 1 17 SER QB . . 3.680 2.358 2.142 2.742 . 0 0 "[ . 1 . 2]" 1
139 1 17 SER QB 1 18 CYS H . . 4.200 2.867 2.666 3.448 . 0 0 "[ . 1 . 2]" 1
140 1 18 CYS H 1 18 CYS QB . . 3.160 2.259 2.122 2.485 . 0 0 "[ . 1 . 2]" 1
141 1 18 CYS QB 1 19 SER H . . 4.020 3.134 2.294 3.996 . 0 0 "[ . 1 . 2]" 1
142 1 18 CYS QB 1 19 SER QB . . 5.340 4.604 3.164 5.301 . 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 9
_Distance_constraint_stats_list.Viol_count 126
_Distance_constraint_stats_list.Viol_total 155.689
_Distance_constraint_stats_list.Viol_max 0.102
_Distance_constraint_stats_list.Viol_rms 0.0446
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0432
_Distance_constraint_stats_list.Viol_average_violations_only 0.0618
_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 2 CYS 2.288 0.101 5 0 "[ . 1 . 2]"
1 3 CYS 1.992 0.101 10 0 "[ . 1 . 2]"
1 4 CYS 3.505 0.102 9 0 "[ . 1 . 2]"
1 8 CYS 1.992 0.101 10 0 "[ . 1 . 2]"
1 14 CYS 3.505 0.102 9 0 "[ . 1 . 2]"
1 18 CYS 2.288 0.101 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 3 CYS SG 1 8 CYS SG . . 2.000 1.999 1.998 2.001 0.001 13 0 "[ . 1 . 2]" 2
2 1 3 CYS CB 1 8 CYS SG . . 3.000 3.000 2.998 3.003 0.003 9 0 "[ . 1 . 2]" 2
3 1 3 CYS SG 1 8 CYS CB . . 3.000 3.099 3.089 3.101 0.101 10 0 "[ . 1 . 2]" 2
4 1 2 CYS SG 1 18 CYS SG . . 2.000 2.029 1.999 2.100 0.100 8 0 "[ . 1 . 2]" 2
5 1 2 CYS CB 1 18 CYS SG . . 3.000 3.069 3.025 3.101 0.101 5 0 "[ . 1 . 2]" 2
6 1 2 CYS SG 1 18 CYS CB . . 3.000 3.016 2.999 3.077 0.077 4 0 "[ . 1 . 2]" 2
7 1 4 CYS SG 1 14 CYS SG . . 2.000 2.000 1.999 2.001 0.001 12 0 "[ . 1 . 2]" 2
8 1 4 CYS CB 1 14 CYS SG . . 3.000 3.100 3.098 3.102 0.102 9 0 "[ . 1 . 2]" 2
9 1 4 CYS SG 1 14 CYS CB . . 3.000 3.075 3.039 3.096 0.096 19 0 "[ . 1 . 2]" 2
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