NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
654357 |
7ald   |
34564 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_7ald
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 6
_Distance_constraint_stats_list.Viol_count 80
_Distance_constraint_stats_list.Viol_total 143.207
_Distance_constraint_stats_list.Viol_max 0.136
_Distance_constraint_stats_list.Viol_rms 0.0528
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0597
_Distance_constraint_stats_list.Viol_average_violations_only 0.0895
_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 5 CYS 2.414 0.115 14 0 "[ . 1 . 2]"
1 9 CYS 4.747 0.136 4 0 "[ . 1 . 2]"
1 14 CYS 4.747 0.136 4 0 "[ . 1 . 2]"
1 18 CYS 2.414 0.115 14 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 5 CYS SG 1 18 CYS SG . . 2.000 2.071 1.987 2.115 0.115 14 0 "[ . 1 . 2]" 1
2 1 5 CYS SG 1 18 CYS CB . . 3.000 3.046 3.015 3.064 0.064 18 0 "[ . 1 . 2]" 1
3 1 5 CYS CB 1 18 CYS SG . . 3.000 2.990 2.972 3.022 0.022 13 0 "[ . 1 . 2]" 1
4 1 9 CYS SG 1 14 CYS SG . . 2.000 1.978 1.966 1.993 . 0 0 "[ . 1 . 2]" 1
5 1 9 CYS SG 1 14 CYS CB . . 3.000 3.121 3.112 3.133 0.133 20 0 "[ . 1 . 2]" 1
6 1 9 CYS CB 1 14 CYS SG . . 3.000 3.116 3.106 3.136 0.136 4 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 154
_Distance_constraint_stats_list.Viol_count 391
_Distance_constraint_stats_list.Viol_total 568.227
_Distance_constraint_stats_list.Viol_max 0.474
_Distance_constraint_stats_list.Viol_rms 0.0366
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0092
_Distance_constraint_stats_list.Viol_average_violations_only 0.0727
_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 1 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 VAL 0.663 0.037 4 0 "[ . 1 . 2]"
1 5 CYS 3.637 0.175 12 0 "[ . 1 . 2]"
1 6 ILE 1.242 0.067 12 0 "[ . 1 . 2]"
1 7 ARG 5.649 0.347 11 0 "[ . 1 . 2]"
1 8 VAL 2.474 0.312 8 0 "[ . 1 . 2]"
1 9 CYS 0.048 0.015 17 0 "[ . 1 . 2]"
1 10 ARG 2.191 0.088 12 0 "[ . 1 . 2]"
1 11 ASN 3.533 0.116 16 0 "[ . 1 . 2]"
1 12 GLY 2.796 0.116 16 0 "[ . 1 . 2]"
1 13 VAL 1.700 0.089 20 0 "[ . 1 . 2]"
1 14 CYS 3.001 0.156 14 0 "[ . 1 . 2]"
1 15 TYR 0.701 0.053 15 0 "[ . 1 . 2]"
1 16 ARG 1.944 0.474 20 0 "[ . 1 . 2]"
1 17 ARG 1.086 0.132 15 0 "[ . 1 . 2]"
1 18 CYS 0.206 0.022 15 0 "[ . 1 . 2]"
1 19 TRP 4.359 0.220 11 0 "[ . 1 . 2]"
1 20 GLY 4.908 0.388 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 3 ARG H 1 3 ARG QB . . 2.790 2.338 2.164 2.568 . 0 0 "[ . 1 . 2]" 2
2 1 16 ARG H 1 16 ARG HG2 . . 4.510 4.144 3.246 4.574 0.064 11 0 "[ . 1 . 2]" 2
3 1 6 ILE H 1 17 ARG HB3 . . 4.290 3.579 3.385 3.746 . 0 0 "[ . 1 . 2]" 2
4 1 15 TYR H 1 15 TYR HB3 . . 3.910 2.722 2.624 2.806 . 0 0 "[ . 1 . 2]" 2
5 1 8 VAL H 1 16 ARG HA . . 3.980 3.602 3.447 3.756 . 0 0 "[ . 1 . 2]" 2
6 1 18 CYS HB3 1 19 TRP H . . 3.340 2.824 2.701 2.999 . 0 0 "[ . 1 . 2]" 2
7 1 9 CYS H 1 9 CYS HB3 . . 4.110 3.738 3.724 3.756 . 0 0 "[ . 1 . 2]" 2
8 1 4 VAL H 1 4 VAL MG2 . . 3.620 2.963 2.856 3.074 . 0 0 "[ . 1 . 2]" 2
9 1 10 ARG H 1 10 ARG QG . . 4.490 3.038 1.928 4.061 . 0 0 "[ . 1 . 2]" 2
10 1 7 ARG H 1 7 ARG HG3 . . 5.170 4.220 3.248 4.617 . 0 0 "[ . 1 . 2]" 2
11 1 7 ARG H 1 7 ARG HG2 . . 4.310 4.361 4.219 4.657 0.347 11 0 "[ . 1 . 2]" 2
12 1 6 ILE MG 1 7 ARG H . . 3.830 3.640 3.548 3.722 . 0 0 "[ . 1 . 2]" 2
13 1 8 VAL HB 1 15 TYR H . . 4.200 3.394 3.286 3.463 . 0 0 "[ . 1 . 2]" 2
14 1 13 VAL H 1 13 VAL HB . . 3.260 2.766 2.663 2.879 . 0 0 "[ . 1 . 2]" 2
15 1 5 CYS HA 1 5 CYS HB2 . . 2.850 3.017 3.008 3.025 0.175 12 0 "[ . 1 . 2]" 2
16 1 19 TRP HB2 1 19 TRP HD1 . . 3.260 2.616 2.598 2.660 . 0 0 "[ . 1 . 2]" 2
17 1 6 ILE HG12 1 17 ARG H . . 3.970 3.740 3.526 3.945 . 0 0 "[ . 1 . 2]" 2
18 1 8 VAL MG1 1 9 CYS H . . 3.650 3.529 3.412 3.621 . 0 0 "[ . 1 . 2]" 2
19 1 17 ARG HA 1 18 CYS H . . 2.780 2.142 2.139 2.154 . 0 0 "[ . 1 . 2]" 2
20 1 3 ARG H 1 3 ARG HG3 . . 4.320 3.238 1.965 3.915 . 0 0 "[ . 1 . 2]" 2
21 1 16 ARG H 1 16 ARG QB . . 3.190 2.200 2.188 2.266 . 0 0 "[ . 1 . 2]" 2
22 1 13 VAL MG2 1 14 CYS H . . 4.430 4.137 4.104 4.169 . 0 0 "[ . 1 . 2]" 2
23 1 8 VAL H 1 14 CYS HA . . 5.210 4.452 4.314 4.525 . 0 0 "[ . 1 . 2]" 2
24 1 19 TRP H 1 19 TRP HB2 . . 4.060 3.862 3.813 3.919 . 0 0 "[ . 1 . 2]" 2
25 1 10 ARG H 1 10 ARG HB3 . . 3.710 2.974 2.589 3.687 . 0 0 "[ . 1 . 2]" 2
26 1 13 VAL H 1 13 VAL HA . . 2.860 2.943 2.929 2.949 0.089 20 0 "[ . 1 . 2]" 2
27 1 5 CYS HB3 1 17 ARG H . . 4.580 4.595 4.584 4.607 0.027 4 0 "[ . 1 . 2]" 2
28 1 19 TRP HA 1 20 GLY H . . 2.750 2.701 2.670 2.745 . 0 0 "[ . 1 . 2]" 2
29 1 4 VAL HB 1 5 CYS H . . 4.390 4.036 3.968 4.090 . 0 0 "[ . 1 . 2]" 2
30 1 16 ARG H 1 16 ARG HG3 . . 4.060 3.759 3.214 4.534 0.474 20 0 "[ . 1 . 2]" 2
31 1 16 ARG H 1 16 ARG QD . . 5.420 3.895 2.496 4.832 . 0 0 "[ . 1 . 2]" 2
32 1 14 CYS H 1 14 CYS HB3 . . 4.070 3.495 3.489 3.515 . 0 0 "[ . 1 . 2]" 2
33 1 7 ARG H 1 8 VAL H . . 4.510 4.548 4.504 4.570 0.060 17 0 "[ . 1 . 2]" 2
34 1 7 ARG HB2 1 8 VAL H . . 4.470 4.128 3.925 4.318 . 0 0 "[ . 1 . 2]" 2
35 1 4 VAL HB 1 19 TRP H . . 4.400 3.288 3.032 3.637 . 0 0 "[ . 1 . 2]" 2
36 1 19 TRP H 1 20 GLY H . . 4.460 4.349 4.334 4.362 . 0 0 "[ . 1 . 2]" 2
37 1 10 ARG H 1 10 ARG HB2 . . 3.580 2.992 2.570 3.668 0.088 12 0 "[ . 1 . 2]" 2
38 1 9 CYS HB2 1 10 ARG H . . 4.420 4.066 4.009 4.140 . 0 0 "[ . 1 . 2]" 2
39 1 18 CYS HA 1 19 TRP HE3 . . 3.870 2.699 2.514 3.047 . 0 0 "[ . 1 . 2]" 2
40 1 12 GLY H 1 12 GLY HA2 . . 2.930 2.634 2.531 2.815 . 0 0 "[ . 1 . 2]" 2
41 1 6 ILE HG13 1 7 ARG H . . 4.540 3.308 3.153 3.529 . 0 0 "[ . 1 . 2]" 2
42 1 6 ILE HB 1 7 ARG H . . 3.090 2.178 2.115 2.304 . 0 0 "[ . 1 . 2]" 2
43 1 4 VAL MG1 1 19 TRP HZ2 . . 4.330 2.330 2.296 2.351 . 0 0 "[ . 1 . 2]" 2
44 1 13 VAL H 1 13 VAL MG2 . . 3.480 2.813 2.684 2.930 . 0 0 "[ . 1 . 2]" 2
45 1 9 CYS HA 1 9 CYS HB3 . . 2.960 2.393 2.387 2.412 . 0 0 "[ . 1 . 2]" 2
46 1 15 TYR HA 1 15 TYR QD . . 3.300 2.461 2.375 2.587 . 0 0 "[ . 1 . 2]" 2
47 1 10 ARG HB2 1 10 ARG HE . . 5.020 3.869 2.705 4.522 . 0 0 "[ . 1 . 2]" 2
48 1 20 GLY H 1 20 GLY HA3 . . 2.400 2.418 2.295 2.788 0.388 11 0 "[ . 1 . 2]" 2
49 1 4 VAL MG1 1 5 CYS H . . 3.700 2.312 2.234 2.377 . 0 0 "[ . 1 . 2]" 2
50 1 6 ILE MG 1 19 TRP HZ2 . . 5.140 3.658 3.283 4.193 . 0 0 "[ . 1 . 2]" 2
51 1 15 TYR QD 1 16 ARG H . . 3.850 2.282 2.251 2.321 . 0 0 "[ . 1 . 2]" 2
52 1 13 VAL MG1 1 14 CYS H . . 3.590 2.718 2.582 2.861 . 0 0 "[ . 1 . 2]" 2
53 1 8 VAL H 1 8 VAL MG2 . . 3.740 3.013 2.946 3.105 . 0 0 "[ . 1 . 2]" 2
54 1 4 VAL H 1 19 TRP H . . 3.350 3.311 3.213 3.358 0.008 20 0 "[ . 1 . 2]" 2
55 1 10 ARG H 1 14 CYS HA . . 3.690 3.671 3.630 3.704 0.014 17 0 "[ . 1 . 2]" 2
56 1 10 ARG H 1 13 VAL H . . 3.170 3.043 2.675 3.190 0.020 13 0 "[ . 1 . 2]" 2
57 1 19 TRP HA 1 19 TRP HE3 . . 5.190 4.052 3.916 4.271 . 0 0 "[ . 1 . 2]" 2
58 1 17 ARG HE 1 17 ARG HG3 . . 4.030 3.386 2.438 4.033 0.003 14 0 "[ . 1 . 2]" 2
59 1 17 ARG HA 1 17 ARG HE . . 3.020 2.810 1.927 3.152 0.132 15 0 "[ . 1 . 2]" 2
60 1 8 VAL MG2 1 17 ARG HE . . 4.450 3.821 3.033 4.507 0.057 5 0 "[ . 1 . 2]" 2
61 1 17 ARG HB2 1 17 ARG HE . . 4.150 2.655 2.014 3.192 . 0 0 "[ . 1 . 2]" 2
62 1 17 ARG HB3 1 17 ARG HE . . 4.550 4.042 3.557 4.376 . 0 0 "[ . 1 . 2]" 2
63 1 17 ARG H 1 17 ARG HG3 . . 4.660 4.355 4.224 4.515 . 0 0 "[ . 1 . 2]" 2
64 1 5 CYS HA 1 18 CYS HA . . 2.760 2.289 2.203 2.351 . 0 0 "[ . 1 . 2]" 2
65 1 18 CYS HA 1 18 CYS HB3 . . 2.980 2.398 2.388 2.414 . 0 0 "[ . 1 . 2]" 2
66 1 4 VAL HA 1 5 CYS H . . 2.510 2.199 2.182 2.222 . 0 0 "[ . 1 . 2]" 2
67 1 1 SER HA 1 2 PRO HD2 . . 3.580 2.467 2.071 2.509 . 0 0 "[ . 1 . 2]" 2
68 1 14 CYS H 1 14 CYS HB2 . . 3.330 2.219 2.214 2.234 . 0 0 "[ . 1 . 2]" 2
69 1 14 CYS HA 1 14 CYS HB3 . . 3.010 2.671 2.651 2.676 . 0 0 "[ . 1 . 2]" 2
70 1 7 ARG HG3 1 8 VAL H . . 4.290 3.207 2.462 4.602 0.312 8 0 "[ . 1 . 2]" 2
71 1 8 VAL H 1 8 VAL HB . . 3.420 2.816 2.723 2.870 . 0 0 "[ . 1 . 2]" 2
72 1 19 TRP H 1 19 TRP HE3 . . 3.400 2.947 2.829 3.003 . 0 0 "[ . 1 . 2]" 2
73 1 19 TRP HB2 1 20 GLY H . . 3.770 1.900 1.887 1.913 . 0 0 "[ . 1 . 2]" 2
74 1 9 CYS HA 1 10 ARG H . . 2.490 2.157 2.143 2.170 . 0 0 "[ . 1 . 2]" 2
75 1 4 VAL HB 1 19 TRP HE3 . . 5.620 4.849 4.674 5.007 . 0 0 "[ . 1 . 2]" 2
76 1 7 ARG H 1 7 ARG HB2 . . 3.090 2.595 2.209 2.965 . 0 0 "[ . 1 . 2]" 2
77 1 10 ARG HB3 1 10 ARG HE . . 5.380 3.679 2.142 4.573 . 0 0 "[ . 1 . 2]" 2
78 1 18 CYS H 1 18 CYS HB3 . . 4.150 3.868 3.841 3.899 . 0 0 "[ . 1 . 2]" 2
79 1 3 ARG H 1 3 ARG HG2 . . 4.200 3.368 2.045 4.169 . 0 0 "[ . 1 . 2]" 2
80 1 7 ARG HA 1 16 ARG HA . . 3.180 3.213 3.188 3.229 0.049 15 0 "[ . 1 . 2]" 2
81 1 13 VAL HB 1 14 CYS H . . 4.460 4.239 4.197 4.272 . 0 0 "[ . 1 . 2]" 2
82 1 14 CYS HA 1 15 TYR H . . 2.490 2.218 2.170 2.266 . 0 0 "[ . 1 . 2]" 2
83 1 4 VAL MG2 1 5 CYS H . . 4.070 3.895 3.866 3.918 . 0 0 "[ . 1 . 2]" 2
84 1 8 VAL H 1 8 VAL MG1 . . 4.460 3.907 3.866 3.930 . 0 0 "[ . 1 . 2]" 2
85 1 18 CYS HB2 1 19 TRP H . . 3.870 3.755 3.629 3.870 0.000 7 0 "[ . 1 . 2]" 2
86 1 5 CYS H 1 5 CYS HB2 . . 3.330 2.711 2.584 2.830 . 0 0 "[ . 1 . 2]" 2
87 1 4 VAL H 1 18 CYS HA . . 4.600 4.604 4.531 4.622 0.022 15 0 "[ . 1 . 2]" 2
88 1 5 CYS H 1 5 CYS HB3 . . 4.150 3.807 3.723 3.887 . 0 0 "[ . 1 . 2]" 2
89 1 3 ARG QB 1 4 VAL H . . 3.820 2.531 2.101 3.022 . 0 0 "[ . 1 . 2]" 2
90 1 8 VAL MG2 1 15 TYR QE . . 4.280 3.984 3.850 4.101 . 0 0 "[ . 1 . 2]" 2
91 1 2 PRO HA 1 3 ARG H . . 2.620 2.237 2.151 2.591 . 0 0 "[ . 1 . 2]" 2
92 1 6 ILE H 1 6 ILE HB . . 3.880 3.929 3.894 3.947 0.067 12 0 "[ . 1 . 2]" 2
93 1 17 ARG H 1 17 ARG HG2 . . 4.780 4.670 4.354 4.806 0.026 8 0 "[ . 1 . 2]" 2
94 1 3 ARG QB 1 3 ARG HE . . 4.270 2.951 1.957 4.045 . 0 0 "[ . 1 . 2]" 2
95 1 19 TRP HB3 1 20 GLY H . . 3.250 3.438 3.401 3.470 0.220 11 0 "[ . 1 . 2]" 2
96 1 15 TYR QE 1 16 ARG QB . . 4.220 4.053 4.032 4.151 . 0 0 "[ . 1 . 2]" 2
97 1 2 PRO HB2 1 3 ARG H . . 4.220 3.337 2.170 3.853 . 0 0 "[ . 1 . 2]" 2
98 1 17 ARG H 1 17 ARG HB2 . . 3.590 3.054 2.969 3.158 . 0 0 "[ . 1 . 2]" 2
99 1 3 ARG HA 1 4 VAL H . . 2.690 2.385 2.188 2.609 . 0 0 "[ . 1 . 2]" 2
100 1 2 PRO HB3 1 3 ARG H . . 4.230 3.896 3.248 4.227 . 0 0 "[ . 1 . 2]" 2
101 1 6 ILE MD 1 19 TRP HH2 . . 3.720 2.434 1.944 3.429 . 0 0 "[ . 1 . 2]" 2
102 1 4 VAL MG1 1 19 TRP HH2 . . 4.570 2.810 2.468 3.100 . 0 0 "[ . 1 . 2]" 2
103 1 5 CYS HA 1 6 ILE H . . 2.570 2.274 2.237 2.307 . 0 0 "[ . 1 . 2]" 2
104 1 6 ILE H 1 6 ILE HG12 . . 3.870 2.513 2.422 2.582 . 0 0 "[ . 1 . 2]" 2
105 1 7 ARG HA 1 17 ARG H . . 4.110 3.765 3.690 3.928 . 0 0 "[ . 1 . 2]" 2
106 1 8 VAL MG2 1 17 ARG H . . 4.290 2.770 2.524 3.001 . 0 0 "[ . 1 . 2]" 2
107 1 7 ARG HA 1 8 VAL H . . 2.790 2.212 2.164 2.243 . 0 0 "[ . 1 . 2]" 2
108 1 19 TRP H 1 19 TRP HZ3 . . 4.570 4.569 4.498 4.592 0.022 4 0 "[ . 1 . 2]" 2
109 1 8 VAL HA 1 9 CYS H . . 2.500 2.292 2.257 2.334 . 0 0 "[ . 1 . 2]" 2
110 1 4 VAL H 1 4 VAL HB . . 3.660 2.752 2.715 2.824 . 0 0 "[ . 1 . 2]" 2
111 1 10 ARG H 1 10 ARG HA . . 2.890 2.931 2.922 2.932 0.042 3 0 "[ . 1 . 2]" 2
112 1 9 CYS HB3 1 10 ARG H . . 3.620 3.271 3.188 3.401 . 0 0 "[ . 1 . 2]" 2
113 1 17 ARG HG3 1 19 TRP HE3 . . 4.180 2.572 2.274 3.462 . 0 0 "[ . 1 . 2]" 2
114 1 6 ILE HA 1 7 ARG H . . 2.510 2.512 2.454 2.547 0.037 1 0 "[ . 1 . 2]" 2
115 1 7 ARG H 1 7 ARG HB3 . . 3.240 2.846 2.378 3.486 0.246 10 0 "[ . 1 . 2]" 2
116 1 6 ILE H 1 17 ARG H . . 3.330 2.937 2.875 3.040 . 0 0 "[ . 1 . 2]" 2
117 1 7 ARG H 1 17 ARG H . . 5.350 4.990 4.885 5.161 . 0 0 "[ . 1 . 2]" 2
118 1 16 ARG HA 1 17 ARG H . . 2.620 2.150 2.140 2.173 . 0 0 "[ . 1 . 2]" 2
119 1 17 ARG H 1 17 ARG HB3 . . 3.440 2.492 2.348 2.655 . 0 0 "[ . 1 . 2]" 2
120 1 15 TYR H 1 15 TYR HB2 . . 3.560 3.468 3.386 3.521 . 0 0 "[ . 1 . 2]" 2
121 1 18 CYS H 1 18 CYS HB2 . . 2.910 2.838 2.790 2.882 . 0 0 "[ . 1 . 2]" 2
122 1 19 TRP HB3 1 19 TRP HE3 . . 3.650 2.665 2.581 2.700 . 0 0 "[ . 1 . 2]" 2
123 1 15 TYR HA 1 16 ARG H . . 2.570 2.217 2.204 2.232 . 0 0 "[ . 1 . 2]" 2
124 1 8 VAL H 1 15 TYR H . . 3.170 2.885 2.779 2.995 . 0 0 "[ . 1 . 2]" 2
125 1 13 VAL HA 1 14 CYS H . . 2.620 2.141 2.140 2.143 . 0 0 "[ . 1 . 2]" 2
126 1 13 VAL H 1 13 VAL MG1 . . 4.050 3.908 3.866 3.953 . 0 0 "[ . 1 . 2]" 2
127 1 6 ILE H 1 6 ILE MG . . 3.880 3.037 2.911 3.132 . 0 0 "[ . 1 . 2]" 2
128 1 5 CYS HB2 1 6 ILE H . . 4.560 3.972 3.871 4.068 . 0 0 "[ . 1 . 2]" 2
129 1 7 ARG HB3 1 8 VAL H . . 4.660 3.675 2.970 4.229 . 0 0 "[ . 1 . 2]" 2
130 1 5 CYS HB3 1 6 ILE H . . 3.490 2.780 2.681 2.891 . 0 0 "[ . 1 . 2]" 2
131 1 19 TRP H 1 19 TRP HB3 . . 3.570 3.361 3.130 3.450 . 0 0 "[ . 1 . 2]" 2
132 1 8 VAL MG2 1 9 CYS H . . 4.290 4.269 4.229 4.305 0.015 17 0 "[ . 1 . 2]" 2
133 1 4 VAL H 1 4 VAL MG1 . . 4.180 3.884 3.872 3.910 . 0 0 "[ . 1 . 2]" 2
134 1 10 ARG H 1 13 VAL HB . . 4.380 3.805 3.694 3.946 . 0 0 "[ . 1 . 2]" 2
135 1 6 ILE H 1 6 ILE HG13 . . 3.510 3.169 2.926 3.300 . 0 0 "[ . 1 . 2]" 2
136 1 6 ILE H 1 6 ILE MD . . 5.210 4.085 4.027 4.131 . 0 0 "[ . 1 . 2]" 2
137 1 9 CYS HA 1 15 TYR H . . 3.610 3.070 2.876 3.210 . 0 0 "[ . 1 . 2]" 2
138 1 6 ILE H 1 16 ARG HA . . 4.770 4.397 4.181 4.567 . 0 0 "[ . 1 . 2]" 2
139 1 6 ILE H 1 18 CYS HA . . 4.690 3.729 3.599 3.854 . 0 0 "[ . 1 . 2]" 2
140 1 4 VAL MG1 1 19 TRP HE3 . . 4.360 4.382 4.366 4.397 0.037 4 0 "[ . 1 . 2]" 2
141 1 14 CYS HA 1 14 CYS HB2 . . 2.830 2.977 2.975 2.986 0.156 14 0 "[ . 1 . 2]" 2
142 1 7 ARG H 1 7 ARG QD . . 4.730 4.213 2.604 4.729 . 0 0 "[ . 1 . 2]" 2
143 1 9 CYS HA 1 14 CYS HA . . 2.620 2.014 1.996 2.039 . 0 0 "[ . 1 . 2]" 2
144 1 8 VAL MG1 1 15 TYR QE . . 3.890 3.925 3.913 3.943 0.053 15 0 "[ . 1 . 2]" 2
145 1 10 ARG HB3 1 11 ASN H . . 4.580 4.456 4.276 4.656 0.076 3 0 "[ . 1 . 2]" 2
146 1 11 ASN H 1 11 ASN HA . . 2.660 2.278 2.275 2.280 . 0 0 "[ . 1 . 2]" 2
147 1 10 ARG QG 1 11 ASN H . . 4.610 4.203 3.938 4.566 . 0 0 "[ . 1 . 2]" 2
148 1 11 ASN HA 1 12 GLY H . . 3.240 2.501 2.325 2.856 . 0 0 "[ . 1 . 2]" 2
149 1 11 ASN H 1 12 GLY H . . 3.630 3.075 2.793 3.269 . 0 0 "[ . 1 . 2]" 2
150 1 10 ARG H 1 11 ASN H . . 4.180 3.195 3.079 3.310 . 0 0 "[ . 1 . 2]" 2
151 1 10 ARG HA 1 11 ASN H . . 2.700 2.697 2.655 2.763 0.063 13 0 "[ . 1 . 2]" 2
152 1 11 ASN HB3 1 12 GLY H . . 4.300 4.338 4.204 4.399 0.099 7 0 "[ . 1 . 2]" 2
153 1 11 ASN HB2 1 12 GLY H . . 4.300 4.391 4.237 4.416 0.116 16 0 "[ . 1 . 2]" 2
154 1 9 CYS HB3 1 12 GLY H . . 4.060 3.528 3.339 3.808 . 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 12
_Distance_constraint_stats_list.Viol_count 240
_Distance_constraint_stats_list.Viol_total 1320.196
_Distance_constraint_stats_list.Viol_max 0.555
_Distance_constraint_stats_list.Viol_rms 0.1672
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2750
_Distance_constraint_stats_list.Viol_average_violations_only 0.2750
_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 VAL 20.574 0.555 10 20 [*********+*-********]
1 6 ILE 16.980 0.480 20 0 "[ . 1 . 2]"
1 8 VAL 12.722 0.380 7 0 "[ . 1 . 2]"
1 10 ARG 15.734 0.488 8 0 "[ . 1 . 2]"
1 13 VAL 15.734 0.488 8 0 "[ . 1 . 2]"
1 15 TYR 12.722 0.380 7 0 "[ . 1 . 2]"
1 17 ARG 16.980 0.480 20 0 "[ . 1 . 2]"
1 19 TRP 20.574 0.555 10 20 [*********+*-********]
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 VAL O 1 19 TRP H . . 1.800 2.335 2.306 2.355 0.555 10 20 [**-******+**********] 3
2 1 4 VAL O 1 19 TRP N . . 2.700 3.194 3.151 3.219 0.519 19 10 "[* . * 1 - *****+*]" 3
3 1 6 ILE O 1 17 ARG H . . 1.800 2.091 1.984 2.251 0.451 20 0 "[ . 1 . 2]" 3
4 1 6 ILE O 1 17 ARG N . . 2.700 3.045 2.949 3.180 0.480 20 0 "[ . 1 . 2]" 3
5 1 8 VAL O 1 15 TYR H . . 1.800 2.052 1.931 2.143 0.343 9 0 "[ . 1 . 2]" 3
6 1 8 VAL O 1 15 TYR N . . 2.700 2.770 2.742 2.835 0.135 8 0 "[ . 1 . 2]" 3
7 1 10 ARG H 1 13 VAL O . . 1.800 2.174 2.090 2.253 0.453 8 0 "[ . 1 . 2]" 3
8 1 10 ARG N 1 13 VAL O . . 2.700 3.113 3.034 3.188 0.488 8 0 "[ . 1 . 2]" 3
9 1 8 VAL H 1 15 TYR O . . 1.800 2.075 1.983 2.180 0.380 7 0 "[ . 1 . 2]" 3
10 1 8 VAL N 1 15 TYR O . . 2.700 2.739 2.722 2.758 0.058 7 0 "[ . 1 . 2]" 3
11 1 6 ILE H 1 17 ARG O . . 1.800 1.937 1.859 2.060 0.260 12 0 "[ . 1 . 2]" 3
12 1 6 ILE N 1 17 ARG O . . 2.700 2.776 2.738 2.930 0.230 20 0 "[ . 1 . 2]" 3
stop_
save_
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