NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
561741 |
2lsq   |
18440 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lsq
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 164
_Distance_constraint_stats_list.Viol_count 731
_Distance_constraint_stats_list.Viol_total 1306.096
_Distance_constraint_stats_list.Viol_max 0.374
_Distance_constraint_stats_list.Viol_rms 0.0562
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0199
_Distance_constraint_stats_list.Viol_average_violations_only 0.0893
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 CYS 6.206 0.374 17 0 "[ . 1 . 2]"
1 3 TRP 4.216 0.257 11 0 "[ . 1 . 2]"
1 4 ARG 2.941 0.133 2 0 "[ . 1 . 2]"
1 5 ALA 7.637 0.302 15 0 "[ . 1 . 2]"
1 6 GLU 6.380 0.302 15 0 "[ . 1 . 2]"
1 7 SER 2.545 0.133 2 0 "[ . 1 . 2]"
1 8 ASP 2.693 0.144 19 0 "[ . 1 . 2]"
1 9 GLU 1.992 0.159 16 0 "[ . 1 . 2]"
1 10 ALA 1.618 0.121 11 0 "[ . 1 . 2]"
1 11 ARG 8.882 0.155 16 0 "[ . 1 . 2]"
1 12 ARG 6.435 0.312 12 0 "[ . 1 . 2]"
1 13 CYS 3.419 0.359 20 0 "[ . 1 . 2]"
1 14 TYR 2.736 0.153 7 0 "[ . 1 . 2]"
1 15 ASN 2.147 0.144 2 0 "[ . 1 . 2]"
1 16 ASP 2.783 0.130 9 0 "[ . 1 . 2]"
1 17 PRO 2.340 0.152 14 0 "[ . 1 . 2]"
1 18 LYS 2.304 0.152 14 0 "[ . 1 . 2]"
1 19 CYS 5.361 0.359 20 0 "[ . 1 . 2]"
1 20 SER 8.180 0.354 18 0 "[ . 1 . 2]"
1 21 ASP 13.892 0.374 17 0 "[ . 1 . 2]"
1 22 SER 0.103 0.008 17 0 "[ . 1 . 2]"
1 23 VAL 13.241 0.342 17 0 "[ . 1 . 2]"
1 24 CYS 10.424 0.342 17 0 "[ . 1 . 2]"
1 25 LYS 3.283 0.227 10 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 20 SER H 1 21 ASP H . . 3.050 2.737 2.633 2.861 . 0 0 "[ . 1 . 2]" 1
2 1 16 ASP HB3 1 19 CYS H . . 3.820 3.254 3.161 3.320 . 0 0 "[ . 1 . 2]" 1
3 1 16 ASP H 1 16 ASP HB3 . . 3.100 3.126 3.105 3.146 0.046 17 0 "[ . 1 . 2]" 1
4 1 9 GLU HB3 1 10 ALA H . . 4.120 3.924 3.783 4.127 0.007 12 0 "[ . 1 . 2]" 1
5 1 9 GLU H 1 9 GLU HB3 . . 3.730 3.597 3.586 3.609 . 0 0 "[ . 1 . 2]" 1
6 1 8 ASP QB 1 9 GLU H . . 3.340 2.972 2.787 3.447 0.107 11 0 "[ . 1 . 2]" 1
7 1 8 ASP H 1 8 ASP QB . . 3.020 2.397 2.149 2.707 . 0 0 "[ . 1 . 2]" 1
8 1 12 ARG HA 1 15 ASN HB3 . . 4.290 3.984 3.039 4.434 0.144 2 0 "[ . 1 . 2]" 1
9 1 15 ASN HB3 1 15 ASN HD21 . . 3.400 2.191 2.115 2.428 . 0 0 "[ . 1 . 2]" 1
10 1 15 ASN H 1 15 ASN HB3 . . 3.300 2.627 2.554 2.815 . 0 0 "[ . 1 . 2]" 1
11 1 15 ASN HB3 1 15 ASN HD22 . . 3.780 3.464 3.435 3.560 . 0 0 "[ . 1 . 2]" 1
12 1 12 ARG H 1 12 ARG HG3 . . 3.540 2.856 2.197 3.526 . 0 0 "[ . 1 . 2]" 1
13 1 9 GLU HB2 1 10 ALA H . . 3.580 2.946 2.815 3.215 . 0 0 "[ . 1 . 2]" 1
14 1 9 GLU H 1 9 GLU HB2 . . 3.020 2.494 2.396 2.690 . 0 0 "[ . 1 . 2]" 1
15 1 7 SER HB2 1 9 GLU H . . 3.640 3.170 3.016 3.358 . 0 0 "[ . 1 . 2]" 1
16 1 7 SER H 1 7 SER HB2 . . 4.150 3.713 3.695 3.730 . 0 0 "[ . 1 . 2]" 1
17 1 7 SER HB2 1 8 ASP H . . 3.440 3.440 3.319 3.466 0.026 10 0 "[ . 1 . 2]" 1
18 1 22 SER HA 1 23 VAL H . . 3.050 2.209 2.181 2.220 . 0 0 "[ . 1 . 2]" 1
19 1 21 ASP HA 1 22 SER H . . 2.900 2.787 2.781 2.792 . 0 0 "[ . 1 . 2]" 1
20 1 21 ASP HA 1 21 ASP QB . . 2.540 2.280 2.185 2.318 . 0 0 "[ . 1 . 2]" 1
21 1 5 ALA MB 1 6 GLU H . . 3.390 3.653 3.616 3.692 0.302 15 0 "[ . 1 . 2]" 1
22 1 24 CYS HA 1 25 LYS H . . 2.650 2.323 2.139 2.725 0.075 17 0 "[ . 1 . 2]" 1
23 1 2 CYS QB 1 24 CYS HA . . 3.120 3.119 3.029 3.186 0.066 9 0 "[ . 1 . 2]" 1
24 1 16 ASP HA 1 17 PRO HD2 . . 2.560 2.266 2.212 2.304 . 0 0 "[ . 1 . 2]" 1
25 1 16 ASP HA 1 17 PRO HD3 . . 2.650 2.260 2.252 2.267 . 0 0 "[ . 1 . 2]" 1
26 1 16 ASP HA 1 16 ASP HB2 . . 2.870 2.667 2.656 2.675 . 0 0 "[ . 1 . 2]" 1
27 1 16 ASP HA 1 18 LYS H . . 4.400 3.936 3.870 3.990 . 0 0 "[ . 1 . 2]" 1
28 1 6 GLU H 1 6 GLU HB3 . . 3.780 3.819 3.785 3.850 0.070 9 0 "[ . 1 . 2]" 1
29 1 6 GLU H 1 7 SER H . . 3.480 1.883 1.802 1.921 . 0 0 "[ . 1 . 2]" 1
30 1 6 GLU H 1 6 GLU HG2 . . 3.970 3.761 3.356 3.984 0.014 15 0 "[ . 1 . 2]" 1
31 1 4 ARG HB2 1 7 SER HB3 . . 3.450 3.085 2.587 3.383 . 0 0 "[ . 1 . 2]" 1
32 1 23 VAL HA 1 23 VAL MG2 . . 3.280 2.320 2.270 2.400 . 0 0 "[ . 1 . 2]" 1
33 1 23 VAL HA 1 23 VAL MG1 . . 3.320 2.358 2.306 2.393 . 0 0 "[ . 1 . 2]" 1
34 1 23 VAL HA 1 24 CYS H . . 2.620 2.165 2.142 2.265 . 0 0 "[ . 1 . 2]" 1
35 1 18 LYS H 1 18 LYS HG3 . . 3.350 2.658 2.108 3.356 0.006 4 0 "[ . 1 . 2]" 1
36 1 17 PRO HG2 1 18 LYS H . . 3.510 2.609 2.548 2.661 . 0 0 "[ . 1 . 2]" 1
37 1 25 LYS H 1 25 LYS HB3 . . 3.240 2.869 2.458 3.232 . 0 0 "[ . 1 . 2]" 1
38 1 7 SER HA 1 9 GLU H . . 4.780 3.690 3.584 3.864 . 0 0 "[ . 1 . 2]" 1
39 1 7 SER HA 1 8 ASP H . . 2.980 2.145 2.139 2.161 . 0 0 "[ . 1 . 2]" 1
40 1 24 CYS QB 1 25 LYS H . . 3.580 2.958 1.933 3.524 . 0 0 "[ . 1 . 2]" 1
41 1 13 CYS HA 1 16 ASP HB3 . . 3.320 3.310 3.142 3.362 0.042 6 0 "[ . 1 . 2]" 1
42 1 7 SER HB2 1 10 ALA H . . 5.500 3.585 3.439 3.818 . 0 0 "[ . 1 . 2]" 1
43 1 9 GLU QG 1 10 ALA H . . 4.180 4.153 3.986 4.192 0.012 2 0 "[ . 1 . 2]" 1
44 1 18 LYS H 1 18 LYS HG2 . . 3.380 2.906 2.359 3.383 0.003 14 0 "[ . 1 . 2]" 1
45 1 11 ARG H 1 12 ARG H . . 2.900 2.367 2.333 2.456 . 0 0 "[ . 1 . 2]" 1
46 1 17 PRO HB2 1 18 LYS H . . 3.400 3.515 3.471 3.552 0.152 14 0 "[ . 1 . 2]" 1
47 1 10 ALA H 1 11 ARG H . . 2.980 2.673 2.499 2.729 . 0 0 "[ . 1 . 2]" 1
48 1 11 ARG H 1 11 ARG HG3 . . 4.120 4.232 4.191 4.264 0.144 2 0 "[ . 1 . 2]" 1
49 1 11 ARG H 1 11 ARG HG2 . . 3.350 3.302 3.195 3.403 0.053 2 0 "[ . 1 . 2]" 1
50 1 19 CYS HB3 1 20 SER H . . 4.910 4.273 4.264 4.289 . 0 0 "[ . 1 . 2]" 1
51 1 16 ASP HB3 1 19 CYS HB3 . . 3.380 3.296 3.101 3.437 0.057 14 0 "[ . 1 . 2]" 1
52 1 19 CYS H 1 19 CYS HB3 . . 3.120 3.163 3.117 3.235 0.115 19 0 "[ . 1 . 2]" 1
53 1 13 CYS QB 1 19 CYS HB3 . . 3.480 2.311 2.117 2.481 . 0 0 "[ . 1 . 2]" 1
54 1 12 ARG HA 1 12 ARG QD . . 4.090 3.155 2.173 4.313 0.223 12 0 "[ . 1 . 2]" 1
55 1 12 ARG HA 1 12 ARG HG2 . . 3.420 2.987 2.632 3.732 0.312 12 0 "[ . 1 . 2]" 1
56 1 12 ARG HA 1 13 CYS H . . 3.540 3.512 3.451 3.542 0.002 11 0 "[ . 1 . 2]" 1
57 1 23 VAL H 1 23 VAL MG2 . . 3.400 2.284 2.179 2.372 . 0 0 "[ . 1 . 2]" 1
58 1 23 VAL H 1 23 VAL HB . . 3.220 2.555 2.502 2.610 . 0 0 "[ . 1 . 2]" 1
59 1 9 GLU H 1 10 ALA H . . 3.390 2.496 2.443 2.640 . 0 0 "[ . 1 . 2]" 1
60 1 8 ASP H 1 9 GLU H . . 3.020 2.629 2.536 2.754 . 0 0 "[ . 1 . 2]" 1
61 1 4 ARG H 1 10 ALA MB . . 4.010 4.085 4.041 4.131 0.121 11 0 "[ . 1 . 2]" 1
62 1 10 ALA H 1 10 ALA MB . . 2.880 2.207 2.121 2.234 . 0 0 "[ . 1 . 2]" 1
63 1 10 ALA MB 1 11 ARG H . . 3.300 2.884 2.801 2.965 . 0 0 "[ . 1 . 2]" 1
64 1 10 ALA MB 1 23 VAL MG2 . . 3.640 1.948 1.796 2.226 . 0 0 "[ . 1 . 2]" 1
65 1 10 ALA MB 1 23 VAL MG1 . . 3.670 2.488 2.173 2.686 . 0 0 "[ . 1 . 2]" 1
66 1 7 SER H 1 10 ALA MB . . 3.390 3.184 2.827 3.430 0.040 11 0 "[ . 1 . 2]" 1
67 1 25 LYS H 1 25 LYS HB2 . . 3.760 3.186 2.161 3.715 . 0 0 "[ . 1 . 2]" 1
68 1 11 ARG HE 1 11 ARG HG2 . . 4.090 2.984 2.117 4.009 . 0 0 "[ . 1 . 2]" 1
69 1 17 PRO HD2 1 18 LYS H . . 3.700 2.675 2.663 2.687 . 0 0 "[ . 1 . 2]" 1
70 1 13 CYS H 1 13 CYS QB . . 2.730 2.195 2.092 2.276 . 0 0 "[ . 1 . 2]" 1
71 1 12 ARG H 1 12 ARG HG2 . . 3.310 2.192 1.890 2.484 . 0 0 "[ . 1 . 2]" 1
72 1 14 TYR HA 1 14 TYR QD . . 3.170 2.406 1.987 3.010 . 0 0 "[ . 1 . 2]" 1
73 1 14 TYR HA 1 14 TYR QB . . 2.770 2.373 2.248 2.519 . 0 0 "[ . 1 . 2]" 1
74 1 14 TYR HA 1 16 ASP H . . 4.920 3.632 3.488 3.719 . 0 0 "[ . 1 . 2]" 1
75 1 14 TYR HA 1 15 ASN H . . 3.440 3.455 3.393 3.492 0.052 2 0 "[ . 1 . 2]" 1
76 1 19 CYS HA 1 20 SER H . . 2.710 2.697 2.659 2.715 0.005 7 0 "[ . 1 . 2]" 1
77 1 19 CYS HA 1 19 CYS HB2 . . 2.980 2.638 2.605 2.685 . 0 0 "[ . 1 . 2]" 1
78 1 12 ARG QB 1 13 CYS H . . 3.220 2.726 2.517 3.409 0.189 12 0 "[ . 1 . 2]" 1
79 1 6 GLU H 1 6 GLU HG3 . . 4.090 3.892 3.520 4.136 0.046 3 0 "[ . 1 . 2]" 1
80 1 20 SER H 1 20 SER HB2 . . 3.940 2.183 2.161 2.208 . 0 0 "[ . 1 . 2]" 1
81 1 20 SER HB2 1 21 ASP H . . 4.010 4.182 4.073 4.279 0.269 18 0 "[ . 1 . 2]" 1
82 1 11 ARG HA 1 12 ARG H . . 3.510 3.521 3.513 3.530 0.020 2 0 "[ . 1 . 2]" 1
83 1 11 ARG HA 1 13 CYS H . . 4.540 4.435 4.109 4.594 0.054 9 0 "[ . 1 . 2]" 1
84 1 11 ARG HA 1 14 TYR QD . . 4.010 3.824 3.122 4.079 0.069 17 0 "[ . 1 . 2]" 1
85 1 11 ARG HA 1 14 TYR QB . . 3.380 2.922 2.613 3.420 0.040 13 0 "[ . 1 . 2]" 1
86 1 4 ARG HA 1 4 ARG HG3 . . 3.600 3.038 2.216 3.642 0.042 9 0 "[ . 1 . 2]" 1
87 1 4 ARG HA 1 4 ARG HG2 . . 3.820 2.718 2.159 3.618 . 0 0 "[ . 1 . 2]" 1
88 1 4 ARG HA 1 5 ALA H . . 2.910 2.177 2.148 2.206 . 0 0 "[ . 1 . 2]" 1
89 1 17 PRO HA 1 20 SER H . . 4.180 4.182 4.181 4.184 0.004 2 0 "[ . 1 . 2]" 1
90 1 23 VAL MG1 1 24 CYS H . . 3.510 2.449 2.129 2.591 . 0 0 "[ . 1 . 2]" 1
91 1 13 CYS H 1 14 TYR H . . 3.260 2.585 2.494 2.720 . 0 0 "[ . 1 . 2]" 1
92 1 11 ARG HA 1 14 TYR H . . 3.820 3.669 3.544 3.838 0.018 13 0 "[ . 1 . 2]" 1
93 1 14 TYR H 1 14 TYR QD . . 4.040 3.889 3.021 4.193 0.153 7 0 "[ . 1 . 2]" 1
94 1 14 TYR H 1 15 ASN H . . 3.370 2.731 2.647 2.781 . 0 0 "[ . 1 . 2]" 1
95 1 11 ARG HG3 1 12 ARG HA . . 3.460 3.372 3.315 3.403 . 0 0 "[ . 1 . 2]" 1
96 1 11 ARG HA 1 11 ARG HG3 . . 3.510 3.291 3.222 3.365 . 0 0 "[ . 1 . 2]" 1
97 1 16 ASP H 1 16 ASP HB2 . . 3.100 2.974 2.925 3.010 . 0 0 "[ . 1 . 2]" 1
98 1 4 ARG HB3 1 5 ALA H . . 3.920 3.281 3.085 3.860 . 0 0 "[ . 1 . 2]" 1
99 1 5 ALA H 1 5 ALA MB . . 3.100 2.219 2.115 2.299 . 0 0 "[ . 1 . 2]" 1
100 1 9 GLU H 1 9 GLU QG . . 3.620 2.339 2.086 2.551 . 0 0 "[ . 1 . 2]" 1
101 1 9 GLU HA 1 9 GLU QG . . 3.180 2.456 2.282 2.799 . 0 0 "[ . 1 . 2]" 1
102 1 6 GLU H 1 6 GLU HB2 . . 3.500 2.746 2.719 2.777 . 0 0 "[ . 1 . 2]" 1
103 1 18 LYS HB2 1 19 CYS H . . 3.860 3.707 3.660 3.733 . 0 0 "[ . 1 . 2]" 1
104 1 18 LYS H 1 18 LYS HB2 . . 2.840 2.556 2.463 2.658 . 0 0 "[ . 1 . 2]" 1
105 1 10 ALA HA 1 13 CYS H . . 4.140 3.697 3.508 3.832 . 0 0 "[ . 1 . 2]" 1
106 1 5 ALA HA 1 6 GLU H . . 2.940 2.872 2.786 2.943 0.003 2 0 "[ . 1 . 2]" 1
107 1 5 ALA HA 1 23 VAL MG2 . . 4.250 4.354 4.249 4.404 0.154 11 0 "[ . 1 . 2]" 1
108 1 5 ALA HA 1 23 VAL MG1 . . 3.840 2.137 2.035 2.284 . 0 0 "[ . 1 . 2]" 1
109 1 11 ARG HA 1 11 ARG HG2 . . 3.660 3.736 3.727 3.739 0.079 2 0 "[ . 1 . 2]" 1
110 1 19 CYS HB2 1 20 SER H . . 4.590 4.597 4.591 4.604 0.014 1 0 "[ . 1 . 2]" 1
111 1 16 ASP HB3 1 19 CYS HB2 . . 3.250 3.332 3.268 3.380 0.130 9 0 "[ . 1 . 2]" 1
112 1 19 CYS H 1 19 CYS HB2 . . 3.170 3.112 3.049 3.161 . 0 0 "[ . 1 . 2]" 1
113 1 13 CYS QB 1 19 CYS HB2 . . 3.140 2.656 2.113 3.499 0.359 20 0 "[ . 1 . 2]" 1
114 1 22 SER H 1 23 VAL H . . 3.790 3.795 3.794 3.798 0.008 17 0 "[ . 1 . 2]" 1
115 1 21 ASP QB 1 22 SER H . . 2.860 1.887 1.865 1.894 . 0 0 "[ . 1 . 2]" 1
116 1 18 LYS H 1 19 CYS H . . 2.870 2.601 2.575 2.620 . 0 0 "[ . 1 . 2]" 1
117 1 22 SER H 1 22 SER QB . . 3.280 2.778 2.537 3.111 . 0 0 "[ . 1 . 2]" 1
118 1 5 ALA HA 1 7 SER H . . 3.670 3.640 3.571 3.743 0.073 2 0 "[ . 1 . 2]" 1
119 1 14 TYR H 1 14 TYR QB . . 2.620 2.197 2.100 2.253 . 0 0 "[ . 1 . 2]" 1
120 1 14 TYR QB 1 15 ASN H . . 3.520 2.966 2.817 3.151 . 0 0 "[ . 1 . 2]" 1
121 1 21 ASP H 1 21 ASP QB . . 2.940 2.556 2.415 2.611 . 0 0 "[ . 1 . 2]" 1
122 1 2 CYS HA 1 22 SER H . . 4.400 3.483 3.363 3.808 . 0 0 "[ . 1 . 2]" 1
123 1 12 ARG H 1 12 ARG QB . . 2.750 2.653 2.469 2.708 . 0 0 "[ . 1 . 2]" 1
124 1 12 ARG QB 1 12 ARG HE . . 3.750 2.770 2.116 3.778 0.028 8 0 "[ . 1 . 2]" 1
125 1 9 GLU HA 1 12 ARG QB . . 3.460 3.041 2.855 3.552 0.092 12 0 "[ . 1 . 2]" 1
126 1 2 CYS QB 1 24 CYS H . . 3.750 2.075 1.942 2.204 . 0 0 "[ . 1 . 2]" 1
127 1 4 ARG H 1 4 ARG HB3 . . 3.530 3.451 2.946 3.549 0.019 16 0 "[ . 1 . 2]" 1
128 1 4 ARG H 1 4 ARG HB2 . . 2.850 2.237 2.162 2.298 . 0 0 "[ . 1 . 2]" 1
129 1 4 ARG H 1 7 SER HB3 . . 4.190 4.256 4.187 4.323 0.133 2 0 "[ . 1 . 2]" 1
130 1 6 GLU HA 1 7 SER H . . 3.290 3.116 3.090 3.178 . 0 0 "[ . 1 . 2]" 1
131 1 6 GLU HA 1 6 GLU HG2 . . 3.690 2.352 2.210 2.584 . 0 0 "[ . 1 . 2]" 1
132 1 4 ARG HB3 1 7 SER HB3 . . 4.000 3.318 2.033 3.956 . 0 0 "[ . 1 . 2]" 1
133 1 7 SER H 1 7 SER HB3 . . 3.310 2.588 2.545 2.683 . 0 0 "[ . 1 . 2]" 1
134 1 7 SER HB3 1 8 ASP H . . 4.400 4.427 4.373 4.441 0.041 10 0 "[ . 1 . 2]" 1
135 1 11 ARG QB 1 12 ARG H . . 3.080 3.177 3.100 3.235 0.155 16 0 "[ . 1 . 2]" 1
136 1 11 ARG H 1 11 ARG QB . . 2.810 2.137 2.094 2.159 . 0 0 "[ . 1 . 2]" 1
137 1 11 ARG QB 1 11 ARG HE . . 3.940 2.845 1.936 4.002 0.062 17 0 "[ . 1 . 2]" 1
138 1 24 CYS H 1 24 CYS QB . . 3.120 2.194 2.152 2.642 . 0 0 "[ . 1 . 2]" 1
139 1 23 VAL H 1 24 CYS H . . 4.290 4.558 4.508 4.632 0.342 17 0 "[ . 1 . 2]" 1
140 1 24 CYS H 1 25 LYS H . . 4.310 4.469 4.432 4.537 0.227 10 0 "[ . 1 . 2]" 1
141 1 15 ASN HA 1 15 ASN HB2 . . 2.840 2.523 2.487 2.632 . 0 0 "[ . 1 . 2]" 1
142 1 15 ASN HA 1 16 ASP H . . 3.510 2.900 2.811 3.041 . 0 0 "[ . 1 . 2]" 1
143 1 9 GLU HA 1 12 ARG QD . . 4.040 3.925 1.950 4.199 0.159 16 0 "[ . 1 . 2]" 1
144 1 9 GLU HA 1 12 ARG H . . 4.140 3.058 2.981 3.190 . 0 0 "[ . 1 . 2]" 1
145 1 9 GLU HA 1 12 ARG HG2 . . 3.830 3.187 1.991 3.900 0.070 15 0 "[ . 1 . 2]" 1
146 1 9 GLU HA 1 13 CYS H . . 5.500 3.880 3.595 4.259 . 0 0 "[ . 1 . 2]" 1
147 1 20 SER H 1 20 SER HB3 . . 3.820 3.122 3.079 3.159 . 0 0 "[ . 1 . 2]" 1
148 1 20 SER HB3 1 21 ASP H . . 3.750 3.977 3.823 4.104 0.354 18 0 "[ . 1 . 2]" 1
149 1 8 ASP HA 1 11 ARG H . . 4.390 3.787 3.710 3.879 . 0 0 "[ . 1 . 2]" 1
150 1 8 ASP HA 1 11 ARG QB . . 3.420 3.506 3.456 3.564 0.144 19 0 "[ . 1 . 2]" 1
151 1 7 SER H 1 8 ASP H . . 4.650 4.406 4.375 4.461 . 0 0 "[ . 1 . 2]" 1
152 1 2 CYS HA 1 21 ASP QB . . 3.690 3.986 3.897 4.064 0.374 17 0 "[ . 1 . 2]" 1
153 1 23 VAL HB 1 24 CYS H . . 4.050 4.115 3.846 4.186 0.136 9 0 "[ . 1 . 2]" 1
154 1 3 TRP QB 1 23 VAL HA . . 3.370 2.656 2.302 2.760 . 0 0 "[ . 1 . 2]" 1
155 1 3 TRP H 1 23 VAL HA . . 3.410 1.928 1.911 1.954 . 0 0 "[ . 1 . 2]" 1
156 1 3 TRP QB 1 23 VAL MG2 . . 3.550 1.804 1.753 1.875 . 0 0 "[ . 1 . 2]" 1
157 1 3 TRP HZ3 1 23 VAL MG2 . . 3.840 4.050 3.994 4.097 0.257 11 0 "[ . 1 . 2]" 1
158 1 3 TRP HZ3 1 10 ALA MB . . 3.790 3.076 2.600 3.515 . 0 0 "[ . 1 . 2]" 1
159 1 2 CYS QB 1 3 TRP H . . 3.020 2.826 2.438 2.968 . 0 0 "[ . 1 . 2]" 1
160 1 3 TRP QB 1 4 ARG H . . 3.710 2.295 2.019 2.449 . 0 0 "[ . 1 . 2]" 1
161 1 3 TRP HE3 1 4 ARG H . . 4.560 4.182 3.649 4.570 0.010 18 0 "[ . 1 . 2]" 1
162 1 3 TRP H 1 24 CYS H . . 3.810 3.183 3.023 3.357 . 0 0 "[ . 1 . 2]" 1
163 1 3 TRP HA 1 4 ARG H . . 2.910 2.740 2.681 2.778 . 0 0 "[ . 1 . 2]" 1
164 1 2 CYS HA 1 3 TRP H . . 2.860 2.244 2.196 2.385 . 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 81
_Distance_constraint_stats_list.Viol_total 135.730
_Distance_constraint_stats_list.Viol_max 0.148
_Distance_constraint_stats_list.Viol_rms 0.0481
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0566
_Distance_constraint_stats_list.Viol_average_violations_only 0.0838
_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 3.345 0.148 17 0 "[ . 1 . 2]"
1 13 CYS 3.441 0.125 19 0 "[ . 1 . 2]"
1 19 CYS 3.441 0.125 19 0 "[ . 1 . 2]"
1 24 CYS 3.345 0.148 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 2 CYS SG 1 24 CYS SG . . 2.000 2.082 1.844 2.107 0.107 1 0 "[ . 1 . 2]" 2
2 1 2 CYS SG 1 24 CYS CB . . 3.000 3.076 3.028 3.148 0.148 17 0 "[ . 1 . 2]" 2
3 1 2 CYS CB 1 24 CYS SG . . 3.000 2.985 2.951 3.036 0.036 19 0 "[ . 1 . 2]" 2
4 1 13 CYS SG 1 19 CYS SG . . 2.000 2.115 2.105 2.125 0.125 19 0 "[ . 1 . 2]" 2
5 1 13 CYS SG 1 19 CYS CB . . 3.000 2.987 2.923 3.034 0.034 3 0 "[ . 1 . 2]" 2
6 1 13 CYS CB 1 19 CYS SG . . 3.000 3.034 2.961 3.105 0.105 17 0 "[ . 1 . 2]" 2
stop_
save_
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