NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
643650 |
6my3   |
30536 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6my3
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 185
_Distance_constraint_stats_list.Viol_count 181
_Distance_constraint_stats_list.Viol_total 404.625
_Distance_constraint_stats_list.Viol_max 0.285
_Distance_constraint_stats_list.Viol_rms 0.0329
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0055
_Distance_constraint_stats_list.Viol_average_violations_only 0.1118
_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 PCA 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 CYS 0.210 0.124 12 0 "[ . 1 . 2]"
1 3 ARG 3.288 0.252 2 0 "[ . 1 . 2]"
1 4 ARG 0.777 0.219 2 0 "[ . 1 . 2]"
1 5 LEU 0.000 0.000 6 0 "[ . 1 . 2]"
1 6 CYS 0.290 0.032 14 0 "[ . 1 . 2]"
1 7 TYR 12.939 0.285 11 0 "[ . 1 . 2]"
1 8 LYS 9.314 0.285 11 0 "[ . 1 . 2]"
1 9 GLN 0.011 0.002 17 0 "[ . 1 . 2]"
1 10 ARG 0.858 0.126 11 0 "[ . 1 . 2]"
1 11 CYS 0.291 0.032 14 0 "[ . 1 . 2]"
1 12 VAL 0.000 0.000 5 0 "[ . 1 . 2]"
1 13 THR 3.513 0.274 9 0 "[ . 1 . 2]"
1 14 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 CYS 3.456 0.274 9 0 "[ . 1 . 2]"
1 16 ARG 0.197 0.060 5 0 "[ . 1 . 2]"
1 17 GLY 0.197 0.060 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 13 THR HA 1 14 TYR H . . 2.440 2.160 2.149 2.168 . 0 0 "[ . 1 . 2]" 1
2 1 4 ARG HA 1 5 LEU H . . 2.480 2.158 2.141 2.178 . 0 0 "[ . 1 . 2]" 1
3 1 14 TYR H 1 15 CYS HA . . 5.170 5.043 4.943 5.107 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS HA 1 14 TYR H . . 5.500 5.191 4.967 5.317 . 0 0 "[ . 1 . 2]" 1
5 1 5 LEU H 1 6 CYS HA . . 5.110 4.838 4.808 4.872 . 0 0 "[ . 1 . 2]" 1
6 1 13 THR HB 1 14 TYR H . . 4.330 4.012 3.938 4.047 . 0 0 "[ . 1 . 2]" 1
7 1 14 TYR H 1 14 TYR QB . . 3.030 2.279 2.240 2.354 . 0 0 "[ . 1 . 2]" 1
8 1 2 CYS HB3 1 14 TYR H . . 4.610 4.400 3.940 4.583 . 0 0 "[ . 1 . 2]" 1
9 1 5 LEU H 1 11 CYS HB3 . . 5.230 5.159 5.084 5.225 . 0 0 "[ . 1 . 2]" 1
10 1 5 LEU H 1 5 LEU QB . . 3.080 2.727 2.664 2.800 . 0 0 "[ . 1 . 2]" 1
11 1 4 ARG QG 1 5 LEU H . . 3.690 2.727 2.522 2.884 . 0 0 "[ . 1 . 2]" 1
12 1 12 VAL HB 1 14 TYR H . . 4.940 4.797 4.725 4.918 . 0 0 "[ . 1 . 2]" 1
13 1 13 THR MG 1 14 TYR H . . 3.390 3.330 3.257 3.385 . 0 0 "[ . 1 . 2]" 1
14 1 5 LEU H 1 5 LEU MD1 . . 4.560 2.980 2.022 3.641 . 0 0 "[ . 1 . 2]" 1
15 1 5 LEU H 1 11 CYS HA . . 4.360 4.338 4.307 4.360 0.000 6 0 "[ . 1 . 2]" 1
16 1 14 TYR H 1 14 TYR QD . . 3.990 3.347 2.837 3.746 . 0 0 "[ . 1 . 2]" 1
17 1 4 ARG QD 1 5 LEU H . . 4.980 4.695 3.569 4.949 . 0 0 "[ . 1 . 2]" 1
18 1 5 LEU H 1 5 LEU HG . . 4.280 3.013 2.774 3.343 . 0 0 "[ . 1 . 2]" 1
19 1 5 LEU H 1 12 VAL QG . . 4.240 3.240 3.136 3.340 . 0 0 "[ . 1 . 2]" 1
20 1 4 ARG HA 1 4 ARG QG . . 3.500 2.384 2.213 2.568 . 0 0 "[ . 1 . 2]" 1
21 1 4 ARG QG 1 13 THR HA . . 4.730 3.473 2.833 4.283 . 0 0 "[ . 1 . 2]" 1
22 1 4 ARG HA 1 13 THR MG . . 4.150 3.120 3.030 3.392 . 0 0 "[ . 1 . 2]" 1
23 1 13 THR HA 1 13 THR MG . . 3.070 2.152 2.139 2.163 . 0 0 "[ . 1 . 2]" 1
24 1 12 VAL QG 1 13 THR HA . . 4.720 4.020 3.981 4.076 . 0 0 "[ . 1 . 2]" 1
25 1 4 ARG HA 1 4 ARG QD . . 4.270 3.889 2.444 4.168 . 0 0 "[ . 1 . 2]" 1
26 1 5 LEU MD1 1 14 TYR QB . . 4.020 3.246 3.112 3.350 . 0 0 "[ . 1 . 2]" 1
27 1 12 VAL H 1 12 VAL QG . . 3.510 2.269 2.207 2.304 . 0 0 "[ . 1 . 2]" 1
28 1 8 LYS H 1 8 LYS HG2 . . 3.900 3.321 3.003 3.682 . 0 0 "[ . 1 . 2]" 1
29 1 8 LYS H 1 8 LYS HG3 . . 3.900 3.000 2.654 3.218 . 0 0 "[ . 1 . 2]" 1
30 1 3 ARG H 1 13 THR MG . . 3.770 3.553 3.302 3.771 0.001 18 0 "[ . 1 . 2]" 1
31 1 4 ARG QG 1 12 VAL H . . 4.530 3.380 3.085 3.694 . 0 0 "[ . 1 . 2]" 1
32 1 3 ARG H 1 3 ARG HG3 . . 4.010 3.485 2.209 4.262 0.252 2 0 "[ . 1 . 2]" 1
33 1 3 ARG H 1 3 ARG HG2 . . 4.010 3.509 2.431 4.258 0.248 4 0 "[ . 1 . 2]" 1
34 1 3 ARG H 1 3 ARG HB3 . . 3.980 3.534 3.180 3.851 . 0 0 "[ . 1 . 2]" 1
35 1 8 LYS H 1 8 LYS QB . . 3.350 3.265 3.230 3.310 . 0 0 "[ . 1 . 2]" 1
36 1 3 ARG H 1 3 ARG HB2 . . 3.980 3.098 2.423 3.926 . 0 0 "[ . 1 . 2]" 1
37 1 12 VAL H 1 12 VAL HB . . 3.860 3.855 3.848 3.860 0.000 5 0 "[ . 1 . 2]" 1
38 1 2 CYS HB3 1 3 ARG H . . 3.270 2.556 2.312 2.881 . 0 0 "[ . 1 . 2]" 1
39 1 11 CYS HB3 1 12 VAL H . . 3.400 3.255 3.232 3.261 . 0 0 "[ . 1 . 2]" 1
40 1 8 LYS H 1 8 LYS HA . . 2.690 2.279 2.278 2.280 . 0 0 "[ . 1 . 2]" 1
41 1 8 LYS H 1 8 LYS QE . . 5.390 5.026 4.362 5.383 . 0 0 "[ . 1 . 2]" 1
42 1 3 ARG H 1 15 CYS QB . . 5.500 4.998 4.823 5.112 . 0 0 "[ . 1 . 2]" 1
43 1 7 TYR QB 1 8 LYS H . . 3.260 3.522 3.509 3.545 0.285 11 0 "[ . 1 . 2]" 1
44 1 2 CYS HB2 1 3 ARG H . . 3.870 3.672 3.483 3.994 0.124 12 0 "[ . 1 . 2]" 1
45 1 3 ARG H 1 3 ARG QD . . 4.990 4.533 2.008 4.986 . 0 0 "[ . 1 . 2]" 1
46 1 7 TYR HA 1 8 LYS H . . 3.060 2.194 2.187 2.198 . 0 0 "[ . 1 . 2]" 1
47 1 5 LEU HA 1 12 VAL H . . 5.270 5.158 5.093 5.265 . 0 0 "[ . 1 . 2]" 1
48 1 3 ARG H 1 13 THR HA . . 4.540 4.361 4.074 4.529 . 0 0 "[ . 1 . 2]" 1
49 1 4 ARG HA 1 12 VAL H . . 4.440 4.300 4.173 4.397 . 0 0 "[ . 1 . 2]" 1
50 1 3 ARG H 1 15 CYS HA . . 3.580 3.386 3.203 3.502 . 0 0 "[ . 1 . 2]" 1
51 1 2 CYS HA 1 3 ARG H . . 2.470 2.359 2.240 2.462 . 0 0 "[ . 1 . 2]" 1
52 1 11 CYS HA 1 12 VAL H . . 2.460 2.157 2.155 2.160 . 0 0 "[ . 1 . 2]" 1
53 1 7 TYR QD 1 8 LYS H . . 4.630 3.483 3.190 3.533 . 0 0 "[ . 1 . 2]" 1
54 1 8 LYS H 1 9 GLN H . . 4.390 2.813 2.804 2.816 . 0 0 "[ . 1 . 2]" 1
55 1 15 CYS H 1 16 ARG H . . 4.770 4.496 4.377 4.531 . 0 0 "[ . 1 . 2]" 1
56 1 14 TYR QD 1 15 CYS H . . 4.650 3.533 3.071 4.278 . 0 0 "[ . 1 . 2]" 1
57 1 14 TYR HA 1 15 CYS H . . 2.510 2.148 2.138 2.162 . 0 0 "[ . 1 . 2]" 1
58 1 15 CYS H 1 15 CYS QB . . 2.900 2.575 2.507 2.627 . 0 0 "[ . 1 . 2]" 1
59 1 6 CYS H 1 6 CYS HB2 . . 3.070 2.484 2.454 2.543 . 0 0 "[ . 1 . 2]" 1
60 1 5 LEU QB 1 6 CYS H . . 3.740 3.208 3.021 3.282 . 0 0 "[ . 1 . 2]" 1
61 1 5 LEU MD1 1 6 CYS H . . 5.500 5.178 5.012 5.332 . 0 0 "[ . 1 . 2]" 1
62 1 5 LEU MD2 1 6 CYS H . . 5.500 4.389 3.908 4.959 . 0 0 "[ . 1 . 2]" 1
63 1 10 ARG HG3 1 11 CYS H . . 4.820 3.885 3.214 4.821 0.001 15 0 "[ . 1 . 2]" 1
64 1 10 ARG HG2 1 11 CYS H . . 4.820 3.895 3.209 4.821 0.001 18 0 "[ . 1 . 2]" 1
65 1 5 LEU HA 1 6 CYS H . . 2.530 2.147 2.141 2.179 . 0 0 "[ . 1 . 2]" 1
66 1 6 CYS H 1 6 CYS HB3 . . 3.840 3.678 3.663 3.713 . 0 0 "[ . 1 . 2]" 1
67 1 13 THR MG 1 15 CYS H . . 5.130 5.299 5.051 5.404 0.274 9 0 "[ . 1 . 2]" 1
68 1 8 LYS HA 1 9 GLN H . . 3.310 2.795 2.791 2.803 . 0 0 "[ . 1 . 2]" 1
69 1 8 LYS HA 1 10 ARG H . . 4.730 4.582 4.580 4.587 . 0 0 "[ . 1 . 2]" 1
70 1 2 CYS HA 1 15 CYS HA . . 2.910 2.094 2.000 2.196 . 0 0 "[ . 1 . 2]" 1
71 1 5 LEU QB 1 6 CYS HA . . 5.360 4.198 4.133 4.222 . 0 0 "[ . 1 . 2]" 1
72 1 6 CYS HA 1 11 CYS HB3 . . 4.560 4.216 4.136 4.261 . 0 0 "[ . 1 . 2]" 1
73 1 2 CYS HB3 1 15 CYS HA . . 4.410 3.462 3.062 3.910 . 0 0 "[ . 1 . 2]" 1
74 1 2 CYS HA 1 13 THR MG . . 4.810 4.636 4.203 4.811 0.001 17 0 "[ . 1 . 2]" 1
75 1 13 THR MG 1 15 CYS HA . . 5.260 5.222 5.093 5.260 0.000 9 0 "[ . 1 . 2]" 1
76 1 12 VAL HA 1 13 THR MG . . 5.010 4.991 4.941 5.010 . 0 0 "[ . 1 . 2]" 1
77 1 3 ARG QD 1 5 LEU MD1 . . 4.890 3.729 2.087 4.655 . 0 0 "[ . 1 . 2]" 1
78 1 3 ARG QD 1 5 LEU MD2 . . 5.340 3.597 2.608 5.178 . 0 0 "[ . 1 . 2]" 1
79 1 6 CYS HA 1 7 TYR H . . 2.490 2.149 2.144 2.153 . 0 0 "[ . 1 . 2]" 1
80 1 2 CYS H 1 15 CYS HA . . 4.910 4.799 4.652 4.896 . 0 0 "[ . 1 . 2]" 1
81 1 10 ARG HA 1 11 CYS H . . 2.920 2.173 2.158 2.181 . 0 0 "[ . 1 . 2]" 1
82 1 1 PCA HA 1 2 CYS H . . 2.910 2.482 2.102 2.621 . 0 0 "[ . 1 . 2]" 1
83 1 3 ARG HA 1 4 ARG H . . 3.110 2.205 2.151 2.285 . 0 0 "[ . 1 . 2]" 1
84 1 3 ARG QD 1 4 ARG H . . 4.960 4.580 3.460 4.960 . 0 0 "[ . 1 . 2]" 1
85 1 2 CYS H 1 2 CYS HB2 . . 3.080 2.647 2.582 2.727 . 0 0 "[ . 1 . 2]" 1
86 1 2 CYS H 1 2 CYS HB3 . . 3.840 3.773 3.739 3.823 . 0 0 "[ . 1 . 2]" 1
87 1 1 PCA HB3 1 2 CYS H . . 4.390 3.361 3.217 3.844 . 0 0 "[ . 1 . 2]" 1
88 1 6 CYS HB3 1 7 TYR H . . 3.500 3.339 3.306 3.380 . 0 0 "[ . 1 . 2]" 1
89 1 7 TYR H 1 7 TYR QB . . 3.000 2.869 2.842 2.889 . 0 0 "[ . 1 . 2]" 1
90 1 11 CYS H 1 11 CYS HB2 . . 3.060 2.515 2.492 2.549 . 0 0 "[ . 1 . 2]" 1
91 1 11 CYS H 1 11 CYS HB3 . . 3.810 3.704 3.691 3.724 . 0 0 "[ . 1 . 2]" 1
92 1 4 ARG H 1 4 ARG QG . . 4.150 4.061 3.949 4.121 . 0 0 "[ . 1 . 2]" 1
93 1 4 ARG H 1 4 ARG HB2 . . 3.190 2.878 2.663 3.106 . 0 0 "[ . 1 . 2]" 1
94 1 4 ARG H 1 4 ARG HB3 . . 3.190 2.682 2.472 2.850 . 0 0 "[ . 1 . 2]" 1
95 1 7 TYR H 1 10 ARG H . . 3.490 2.478 2.452 2.520 . 0 0 "[ . 1 . 2]" 1
96 1 7 TYR H 1 7 TYR QD . . 4.340 4.478 4.455 4.519 0.179 6 0 "[ . 1 . 2]" 1
97 1 7 TYR H 1 10 ARG HB2 . . 4.410 4.433 4.237 4.536 0.126 11 0 "[ . 1 . 2]" 1
98 1 7 TYR H 1 10 ARG HB3 . . 4.410 3.183 3.148 3.245 . 0 0 "[ . 1 . 2]" 1
99 1 4 ARG H 1 13 THR MG . . 4.920 4.226 4.088 4.373 . 0 0 "[ . 1 . 2]" 1
100 1 11 CYS H 1 12 VAL QG . . 4.820 3.705 3.639 3.793 . 0 0 "[ . 1 . 2]" 1
101 1 4 ARG HE 1 11 CYS HB3 . . 4.800 3.483 2.040 4.757 . 0 0 "[ . 1 . 2]" 1
102 1 2 CYS HB3 1 13 THR MG . . 2.960 2.626 2.185 2.888 . 0 0 "[ . 1 . 2]" 1
103 1 2 CYS HB2 1 13 THR MG . . 3.780 3.483 2.786 3.812 0.032 1 0 "[ . 1 . 2]" 1
104 1 4 ARG QD 1 13 THR MG . . 4.070 3.137 1.884 3.933 . 0 0 "[ . 1 . 2]" 1
105 1 6 CYS HA 1 11 CYS HA . . 2.800 2.445 2.422 2.487 . 0 0 "[ . 1 . 2]" 1
106 1 11 CYS HA 1 12 VAL QG . . 4.580 3.280 3.223 3.337 . 0 0 "[ . 1 . 2]" 1
107 1 4 ARG HB2 1 4 ARG QD . . 3.910 2.340 2.020 2.659 . 0 0 "[ . 1 . 2]" 1
108 1 4 ARG HB3 1 4 ARG QD . . 3.910 2.604 2.323 3.215 . 0 0 "[ . 1 . 2]" 1
109 1 16 ARG HA 1 17 GLY H . . 2.980 2.231 2.181 2.387 . 0 0 "[ . 1 . 2]" 1
110 1 12 VAL HA 1 13 THR H . . 2.490 2.282 2.273 2.285 . 0 0 "[ . 1 . 2]" 1
111 1 9 GLN H 1 9 GLN HA . . 2.920 2.274 2.273 2.276 . 0 0 "[ . 1 . 2]" 1
112 1 12 VAL QG 1 13 THR H . . 3.920 3.280 3.266 3.305 . 0 0 "[ . 1 . 2]" 1
113 1 8 LYS HG3 1 9 GLN H . . 5.310 5.146 4.886 5.294 . 0 0 "[ . 1 . 2]" 1
114 1 8 LYS HG2 1 9 GLN H . . 5.310 5.059 4.909 5.310 . 0 0 "[ . 1 . 2]" 1
115 1 12 VAL HB 1 13 THR H . . 3.330 2.699 2.690 2.720 . 0 0 "[ . 1 . 2]" 1
116 1 16 ARG HB3 1 17 GLY H . . 4.730 3.345 2.496 4.130 . 0 0 "[ . 1 . 2]" 1
117 1 16 ARG HG2 1 17 GLY H . . 5.200 4.709 3.767 5.234 0.034 18 0 "[ . 1 . 2]" 1
118 1 16 ARG HB2 1 17 GLY H . . 4.730 3.675 2.682 4.307 . 0 0 "[ . 1 . 2]" 1
119 1 4 ARG HA 1 13 THR H . . 5.070 5.054 4.973 5.071 0.001 15 0 "[ . 1 . 2]" 1
120 1 9 GLN H 1 10 ARG H . . 3.110 2.633 2.631 2.636 . 0 0 "[ . 1 . 2]" 1
121 1 13 THR H 1 13 THR HB . . 3.240 3.155 3.141 3.198 . 0 0 "[ . 1 . 2]" 1
122 1 7 TYR QB 1 9 GLN H . . 4.990 4.990 4.986 4.992 0.002 17 0 "[ . 1 . 2]" 1
123 1 9 GLN H 1 9 GLN QG . . 3.350 2.800 2.702 3.095 . 0 0 "[ . 1 . 2]" 1
124 1 16 ARG HG3 1 17 GLY H . . 5.200 4.754 3.751 5.260 0.060 5 0 "[ . 1 . 2]" 1
125 1 13 THR H 1 13 THR MG . . 3.950 3.776 3.727 3.801 . 0 0 "[ . 1 . 2]" 1
126 1 9 GLN HA 1 9 GLN QG . . 3.340 2.708 2.479 3.188 . 0 0 "[ . 1 . 2]" 1
127 1 6 CYS HB3 1 9 GLN HA . . 5.190 5.147 5.039 5.191 0.001 19 0 "[ . 1 . 2]" 1
128 1 16 ARG H 1 16 ARG HB3 . . 3.850 3.207 2.382 3.593 . 0 0 "[ . 1 . 2]" 1
129 1 16 ARG H 1 16 ARG HG2 . . 4.280 2.674 2.031 3.923 . 0 0 "[ . 1 . 2]" 1
130 1 16 ARG H 1 16 ARG HB2 . . 3.850 2.800 2.205 3.604 . 0 0 "[ . 1 . 2]" 1
131 1 15 CYS QB 1 16 ARG H . . 3.380 2.634 2.221 3.241 . 0 0 "[ . 1 . 2]" 1
132 1 15 CYS HA 1 16 ARG H . . 2.660 2.322 2.144 2.501 . 0 0 "[ . 1 . 2]" 1
133 1 10 ARG H 1 10 ARG HB2 . . 3.420 2.994 2.846 3.062 . 0 0 "[ . 1 . 2]" 1
134 1 10 ARG H 1 10 ARG HB3 . . 3.420 2.830 2.769 2.975 . 0 0 "[ . 1 . 2]" 1
135 1 8 LYS QB 1 10 ARG H . . 4.000 3.965 3.948 3.974 . 0 0 "[ . 1 . 2]" 1
136 1 10 ARG H 1 10 ARG HG2 . . 4.940 4.654 4.521 4.870 . 0 0 "[ . 1 . 2]" 1
137 1 10 ARG H 1 10 ARG HG3 . . 4.940 4.681 4.522 4.942 0.002 15 0 "[ . 1 . 2]" 1
138 1 7 TYR QB 1 10 ARG H . . 4.390 4.344 4.326 4.355 . 0 0 "[ . 1 . 2]" 1
139 1 6 CYS HB3 1 10 ARG H . . 4.540 4.508 4.440 4.537 . 0 0 "[ . 1 . 2]" 1
140 1 6 CYS HA 1 10 ARG H . . 4.600 4.007 3.999 4.024 . 0 0 "[ . 1 . 2]" 1
141 1 2 CYS HA 1 16 ARG H . . 3.760 3.489 3.064 3.732 . 0 0 "[ . 1 . 2]" 1
142 1 9 GLN QG 1 10 ARG H . . 5.380 4.505 4.414 4.728 . 0 0 "[ . 1 . 2]" 1
143 1 16 ARG H 1 16 ARG HG3 . . 4.280 3.180 2.068 3.892 . 0 0 "[ . 1 . 2]" 1
144 1 12 VAL HB 1 14 TYR QD . . 4.970 3.558 2.799 4.125 . 0 0 "[ . 1 . 2]" 1
145 1 12 VAL QG 1 14 TYR QE . . 4.820 2.359 1.973 2.793 . 0 0 "[ . 1 . 2]" 1
146 1 12 VAL HB 1 14 TYR QE . . 4.090 3.426 2.589 4.023 . 0 0 "[ . 1 . 2]" 1
147 1 5 LEU MD1 1 14 TYR QE . . 4.970 4.517 4.225 4.849 . 0 0 "[ . 1 . 2]" 1
148 1 7 TYR QD 1 8 LYS HA . . 4.970 4.905 4.637 4.971 0.001 18 0 "[ . 1 . 2]" 1
149 1 14 TYR HA 1 14 TYR QD . . 3.470 2.646 2.197 3.045 . 0 0 "[ . 1 . 2]" 1
150 1 7 TYR QD 1 8 LYS QB . . 4.470 3.576 3.230 3.913 . 0 0 "[ . 1 . 2]" 1
151 1 7 TYR QE 1 8 LYS QD . . 4.110 3.748 2.959 4.352 0.242 2 0 "[ . 1 . 2]" 1
152 1 7 TYR QE 1 8 LYS QB . . 4.760 4.951 4.764 5.042 0.282 9 0 "[ . 1 . 2]" 1
153 1 5 LEU MD1 1 14 TYR QD . . 3.960 3.227 3.018 3.952 . 0 0 "[ . 1 . 2]" 1
154 1 12 VAL QG 1 14 TYR QD . . 4.560 2.655 2.479 2.948 . 0 0 "[ . 1 . 2]" 1
155 1 10 ARG HE 1 12 VAL QG . . 4.380 3.137 2.322 3.900 . 0 0 "[ . 1 . 2]" 1
156 1 4 ARG HB3 1 4 ARG HE . . 5.210 3.962 2.343 5.188 . 0 0 "[ . 1 . 2]" 1
157 1 4 ARG HB2 1 4 ARG HE . . 5.210 4.051 2.686 4.830 . 0 0 "[ . 1 . 2]" 1
158 1 5 LEU QB 1 11 CYS HA . . 5.500 4.690 4.601 4.824 . 0 0 "[ . 1 . 2]" 1
159 1 4 ARG QG 1 11 CYS HA . . 5.170 4.135 3.869 4.291 . 0 0 "[ . 1 . 2]" 1
160 1 6 CYS HB3 1 11 CYS HA . . 4.330 4.339 4.280 4.362 0.032 14 0 "[ . 1 . 2]" 1
161 1 2 CYS HA 1 15 CYS QB . . 4.210 3.490 3.280 3.606 . 0 0 "[ . 1 . 2]" 1
162 1 3 ARG HE 1 5 LEU MD1 . . 5.500 4.492 2.657 5.474 . 0 0 "[ . 1 . 2]" 1
163 1 3 ARG HE 1 5 LEU MD2 . . 5.500 4.338 2.022 5.477 . 0 0 "[ . 1 . 2]" 1
164 1 4 ARG QG 1 11 CYS HB3 . . 3.560 3.457 3.251 3.560 . 0 0 "[ . 1 . 2]" 1
165 1 3 ARG H 1 3 ARG QB . . 3.280 2.772 2.386 3.183 . 0 0 "[ . 1 . 2]" 1
166 1 3 ARG H 1 3 ARG QG . . 3.520 3.025 2.193 3.564 0.044 19 0 "[ . 1 . 2]" 1
167 1 3 ARG QB 1 3 ARG HE . . 4.610 3.041 2.125 4.335 . 0 0 "[ . 1 . 2]" 1
168 1 3 ARG QB 1 4 ARG H . . 3.060 2.989 2.697 3.279 0.219 2 0 "[ . 1 . 2]" 1
169 1 4 ARG H 1 4 ARG QB . . 2.740 2.449 2.361 2.493 . 0 0 "[ . 1 . 2]" 1
170 1 4 ARG QB 1 4 ARG QD . . 3.400 2.154 1.976 2.327 . 0 0 "[ . 1 . 2]" 1
171 1 4 ARG QB 1 4 ARG HE . . 4.440 3.442 2.317 4.319 . 0 0 "[ . 1 . 2]" 1
172 1 4 ARG QB 1 5 LEU H . . 4.060 3.713 3.612 3.815 . 0 0 "[ . 1 . 2]" 1
173 1 4 ARG QB 1 13 THR HA . . 4.740 3.731 3.537 4.042 . 0 0 "[ . 1 . 2]" 1
174 1 7 TYR H 1 10 ARG QB . . 4.140 3.115 3.087 3.151 . 0 0 "[ . 1 . 2]" 1
175 1 7 TYR QD 1 8 LYS QG . . 4.360 2.391 2.174 2.666 . 0 0 "[ . 1 . 2]" 1
176 1 8 LYS HA 1 8 LYS QG . . 3.490 2.351 2.257 2.483 . 0 0 "[ . 1 . 2]" 1
177 1 8 LYS QG 1 9 GLN H . . 4.550 4.536 4.511 4.549 . 0 0 "[ . 1 . 2]" 1
178 1 9 GLN H 1 9 GLN QB . . 3.530 3.413 3.403 3.418 . 0 0 "[ . 1 . 2]" 1
179 1 9 GLN H 1 10 ARG QB . . 4.750 4.473 4.453 4.478 . 0 0 "[ . 1 . 2]" 1
180 1 9 GLN QB 1 10 ARG H . . 4.060 3.834 3.831 3.835 . 0 0 "[ . 1 . 2]" 1
181 1 10 ARG H 1 10 ARG QG . . 4.250 4.150 4.118 4.209 . 0 0 "[ . 1 . 2]" 1
182 1 10 ARG QG 1 11 CYS HA . . 5.340 4.257 4.103 4.567 . 0 0 "[ . 1 . 2]" 1
183 1 16 ARG H 1 16 ARG QB . . 3.220 2.398 2.183 2.593 . 0 0 "[ . 1 . 2]" 1
184 1 16 ARG H 1 16 ARG QG . . 3.750 2.406 2.013 3.481 . 0 0 "[ . 1 . 2]" 1
185 1 16 ARG QG 1 17 GLY H . . 4.540 4.124 3.647 4.385 . 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 6
_Distance_constraint_stats_list.Viol_count 119
_Distance_constraint_stats_list.Viol_total 148.328
_Distance_constraint_stats_list.Viol_max 0.102
_Distance_constraint_stats_list.Viol_rms 0.0371
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0618
_Distance_constraint_stats_list.Viol_average_violations_only 0.0623
_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 3.012 0.100 13 0 "[ . 1 . 2]"
1 6 CYS 4.405 0.102 20 0 "[ . 1 . 2]"
1 11 CYS 4.405 0.102 20 0 "[ . 1 . 2]"
1 15 CYS 3.012 0.100 13 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 CYS SG 1 11 CYS SG . . 2.000 2.030 1.999 2.098 0.098 1 0 "[ . 1 . 2]" 2
2 1 6 CYS SG 1 11 CYS CB . . 3.000 3.096 3.065 3.101 0.101 20 0 "[ . 1 . 2]" 2
3 1 6 CYS CB 1 11 CYS SG . . 3.000 3.093 3.071 3.102 0.102 20 0 "[ . 1 . 2]" 2
4 1 2 CYS SG 1 15 CYS SG . . 2.000 2.061 2.004 2.100 0.100 13 0 "[ . 1 . 2]" 2
5 1 2 CYS CB 1 15 CYS SG . . 3.000 3.068 3.015 3.100 0.100 17 0 "[ . 1 . 2]" 2
6 1 2 CYS SG 1 15 CYS CB . . 3.000 3.021 3.000 3.056 0.056 5 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 21
_Distance_constraint_stats_list.Viol_count 123
_Distance_constraint_stats_list.Viol_total 1530.095
_Distance_constraint_stats_list.Viol_max 1.542
_Distance_constraint_stats_list.Viol_rms 0.3601
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1822
_Distance_constraint_stats_list.Viol_average_violations_only 0.6220
_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 PCA 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ARG 4.595 0.466 2 0 "[ . 1 . 2]"
1 4 ARG 4.595 0.466 2 0 "[ . 1 . 2]"
1 5 LEU 67.310 1.542 1 20 [+**********-********]
1 6 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 TYR 10.200 0.709 3 9 "[**+*. -* 1* **. 2]"
1 10 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 VAL 0.050 0.029 2 0 "[ . 1 . 2]"
1 13 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 TYR 57.060 1.542 1 20 [+**********-********]
1 15 CYS 4.599 0.435 12 0 "[ . 1 . 2]"
1 17 GLY 4.599 0.435 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 5 LEU H 1 12 VAL HB . . 5.500 5.404 5.282 5.529 0.029 2 0 "[ . 1 . 2]" 3
2 1 5 LEU H 1 5 LEU MD2 . . 5.350 4.165 4.022 4.329 . 0 0 "[ . 1 . 2]" 3
3 1 12 VAL H 1 13 THR HA . . 4.800 4.707 4.704 4.718 . 0 0 "[ . 1 . 2]" 3
4 1 3 ARG H 1 4 ARG HA . . 5.480 4.761 4.662 4.899 . 0 0 "[ . 1 . 2]" 3
5 1 10 ARG HB2 1 11 CYS H . . 4.860 4.534 4.499 4.588 . 0 0 "[ . 1 . 2]" 3
6 1 10 ARG HB3 1 11 CYS H . . 4.860 4.326 4.232 4.372 . 0 0 "[ . 1 . 2]" 3
7 1 1 PCA HA 1 1 PCA HB3 . . 3.760 2.416 2.415 2.418 . 0 0 "[ . 1 . 2]" 3
8 1 3 ARG HB3 1 4 ARG H . . 3.930 3.500 2.949 4.128 0.198 8 0 "[ . 1 . 2]" 3
9 1 3 ARG HB2 1 4 ARG H . . 3.930 3.723 2.745 4.396 0.466 2 0 "[ . 1 . 2]" 3
10 1 7 TYR H 1 12 VAL QG . . 5.280 5.122 5.074 5.171 . 0 0 "[ . 1 . 2]" 3
11 1 15 CYS QB 1 17 GLY H . . 5.300 5.530 5.323 5.735 0.435 12 0 "[ . 1 . 2]" 3
12 1 5 LEU QB 1 14 TYR QE . . 4.850 5.817 5.177 6.341 1.491 8 18 "[*******+ **-**.*****]" 3
13 1 5 LEU QB 1 14 TYR QD . . 4.080 4.921 4.330 5.622 1.542 1 15 "[+**** ** ** **.-***2]" 3
14 1 5 LEU QB 1 14 TYR QB . . 4.490 5.521 5.251 5.857 1.367 1 20 [+*************-*****] 3
15 1 3 ARG HE 1 5 LEU QD . . 5.440 3.791 1.963 4.713 . 0 0 "[ . 1 . 2]" 3
16 1 5 LEU H 1 5 LEU QD . . 4.430 2.848 2.018 3.401 . 0 0 "[ . 1 . 2]" 3
17 1 5 LEU QD 1 6 CYS H . . 4.680 4.122 3.810 4.445 . 0 0 "[ . 1 . 2]" 3
18 1 5 LEU QD 1 7 TYR QD . . 5.440 5.950 5.757 6.149 0.709 3 9 "[**+*. -* 1* **. 2]" 3
19 1 5 LEU QD 1 14 TYR QB . . 4.400 3.214 3.076 3.319 . 0 0 "[ . 1 . 2]" 3
20 1 5 LEU QD 1 14 TYR QD . . 4.000 3.203 2.991 3.908 . 0 0 "[ . 1 . 2]" 3
21 1 5 LEU QD 1 14 TYR QE . . 4.640 4.437 4.182 4.774 0.134 10 0 "[ . 1 . 2]" 3
stop_
save_
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