NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
386782 |
1m0j   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1m0j
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 416
_Distance_constraint_stats_list.Viol_total 628.698
_Distance_constraint_stats_list.Viol_max 0.421
_Distance_constraint_stats_list.Viol_rms 0.0387
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0111
_Distance_constraint_stats_list.Viol_average_violations_only 0.0756
_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 ASP 3.502 0.181 7 0 "[ . 1 . 2]"
1 2 PRO 3.892 0.181 7 0 "[ . 1 . 2]"
1 3 CYS 1.833 0.141 9 0 "[ . 1 . 2]"
1 4 GLU 1.544 0.141 9 0 "[ . 1 . 2]"
1 5 CYS 6.421 0.383 5 0 "[ . 1 . 2]"
1 6 SER 1.656 0.190 19 0 "[ . 1 . 2]"
1 7 LYS 1.326 0.198 9 0 "[ . 1 . 2]"
1 8 SER 0.019 0.015 2 0 "[ . 1 . 2]"
1 9 GLY 1.286 0.124 18 0 "[ . 1 . 2]"
1 10 THR 1.723 0.138 8 0 "[ . 1 . 2]"
1 11 CYS 0.039 0.032 14 0 "[ . 1 . 2]"
1 12 ASN 1.803 0.129 13 0 "[ . 1 . 2]"
1 13 CYS 3.146 0.260 18 0 "[ . 1 . 2]"
1 14 GLY 1.356 0.260 18 0 "[ . 1 . 2]"
1 16 SER 0.704 0.048 17 0 "[ . 1 . 2]"
1 17 CYS 1.233 0.141 12 0 "[ . 1 . 2]"
1 18 THR 0.037 0.036 7 0 "[ . 1 . 2]"
1 19 CYS 7.557 0.421 19 0 "[ . 1 . 2]"
1 20 THR 4.403 0.250 9 0 "[ . 1 . 2]"
1 21 ASN 0.724 0.084 17 0 "[ . 1 . 2]"
1 22 CYS 3.083 0.280 15 0 "[ . 1 . 2]"
1 23 SER 3.064 0.280 15 0 "[ . 1 . 2]"
1 24 CYS 0.479 0.205 6 0 "[ . 1 . 2]"
1 25 LYS 0.550 0.152 12 0 "[ . 1 . 2]"
1 26 SER 1.011 0.211 11 0 "[ . 1 . 2]"
1 27 CYS 0.463 0.211 11 0 "[ . 1 . 2]"
1 28 LYS 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 1 ASP HA 1 2 PRO HG3 . . 4.070 4.245 4.241 4.251 0.181 7 0 "[ . 1 . 2]" 1
2 1 1 ASP HA 1 2 PRO HD3 . . 2.430 1.976 1.968 1.993 . 0 0 "[ . 1 . 2]" 1
3 1 1 ASP HB2 1 2 PRO HD2 . . 5.500 4.382 4.029 4.551 . 0 0 "[ . 1 . 2]" 1
4 1 1 ASP HB2 1 2 PRO HD3 . . 5.380 4.624 4.346 4.748 . 0 0 "[ . 1 . 2]" 1
5 1 1 ASP HB3 1 2 PRO HD2 . . 4.230 3.876 3.635 4.236 0.006 14 0 "[ . 1 . 2]" 1
6 1 2 PRO HA 1 3 CYS H . . 2.430 2.423 2.298 2.533 0.103 19 0 "[ . 1 . 2]" 1
7 1 2 PRO HB2 1 3 CYS H . . 3.050 2.746 2.478 3.081 0.031 8 0 "[ . 1 . 2]" 1
8 1 2 PRO HB3 1 3 CYS H . . 3.760 3.419 3.289 3.600 . 0 0 "[ . 1 . 2]" 1
9 1 3 CYS H 1 4 GLU H . . 4.570 4.521 4.098 4.637 0.067 5 0 "[ . 1 . 2]" 1
10 1 3 CYS HA 1 4 GLU H . . 2.400 2.417 2.301 2.541 0.141 9 0 "[ . 1 . 2]" 1
11 1 3 CYS QB 1 4 GLU H . . 3.870 3.142 2.348 3.655 . 0 0 "[ . 1 . 2]" 1
12 1 3 CYS QB 1 22 CYS HA . . 5.020 3.173 2.091 4.534 . 0 0 "[ . 1 . 2]" 1
13 1 4 GLU H 1 4 GLU HB2 . . 2.770 2.284 2.055 2.871 0.101 19 0 "[ . 1 . 2]" 1
14 1 4 GLU H 1 4 GLU QG . . 5.050 3.259 2.401 3.896 . 0 0 "[ . 1 . 2]" 1
15 1 4 GLU HA 1 4 GLU QG . . 3.680 2.160 1.976 2.429 . 0 0 "[ . 1 . 2]" 1
16 1 4 GLU HB2 1 4 GLU QG . . 2.690 2.387 2.187 2.560 . 0 0 "[ . 1 . 2]" 1
17 1 4 GLU QG 1 7 LYS QD . . 6.750 3.522 1.932 5.111 . 0 0 "[ . 1 . 2]" 1
18 1 5 CYS H 1 5 CYS HA . . 2.770 2.858 2.770 2.950 0.180 19 0 "[ . 1 . 2]" 1
19 1 5 CYS H 1 5 CYS HB2 . . 2.960 2.373 2.036 3.146 0.186 19 0 "[ . 1 . 2]" 1
20 1 5 CYS H 1 6 SER H . . 2.930 2.917 2.425 3.082 0.152 14 0 "[ . 1 . 2]" 1
21 1 5 CYS H 1 7 LYS H . . 3.700 3.535 2.944 3.780 0.080 10 0 "[ . 1 . 2]" 1
22 1 5 CYS HA 1 5 CYS HB3 . . 2.430 2.563 2.248 2.813 0.383 5 0 "[ . 1 . 2]" 1
23 1 5 CYS HB2 1 6 SER H . . 3.520 2.371 1.876 3.203 . 0 0 "[ . 1 . 2]" 1
24 1 5 CYS HB2 1 11 CYS HA . . 5.500 3.747 1.982 4.913 . 0 0 "[ . 1 . 2]" 1
25 1 5 CYS HB3 1 6 SER H . . 3.330 3.120 2.306 3.520 0.190 19 0 "[ . 1 . 2]" 1
26 1 6 SER H 1 6 SER HB2 . . 4.170 2.999 2.189 3.792 . 0 0 "[ . 1 . 2]" 1
27 1 6 SER H 1 6 SER HB3 . . 4.170 2.920 2.246 3.841 . 0 0 "[ . 1 . 2]" 1
28 1 6 SER H 1 6 SER QB . . 3.770 2.506 2.164 3.094 . 0 0 "[ . 1 . 2]" 1
29 1 6 SER H 1 7 LYS H . . 2.740 2.181 1.773 2.503 . 0 0 "[ . 1 . 2]" 1
30 1 6 SER HA 1 7 LYS H . . 3.520 3.429 3.088 3.588 0.068 10 0 "[ . 1 . 2]" 1
31 1 6 SER HA 1 7 LYS HA . . 5.500 4.963 4.487 5.288 . 0 0 "[ . 1 . 2]" 1
32 1 7 LYS H 1 7 LYS HA . . 2.740 2.571 2.211 2.938 0.198 9 0 "[ . 1 . 2]" 1
33 1 7 LYS H 1 7 LYS QD . . 5.980 4.417 2.177 5.280 . 0 0 "[ . 1 . 2]" 1
34 1 7 LYS H 1 8 SER H . . 3.640 3.192 2.450 3.655 0.015 2 0 "[ . 1 . 2]" 1
35 1 7 LYS H 1 9 GLY H . . 4.600 3.868 3.201 4.325 . 0 0 "[ . 1 . 2]" 1
36 1 7 LYS HA 1 7 LYS QB . . 2.650 2.421 2.267 2.549 . 0 0 "[ . 1 . 2]" 1
37 1 7 LYS HA 1 7 LYS QG . . 3.580 2.290 1.946 2.877 . 0 0 "[ . 1 . 2]" 1
38 1 7 LYS HA 1 7 LYS QD . . 5.020 3.356 2.094 4.099 . 0 0 "[ . 1 . 2]" 1
39 1 7 LYS HA 1 9 GLY QA . . 5.640 4.842 4.416 5.088 . 0 0 "[ . 1 . 2]" 1
40 1 7 LYS QB 1 8 SER H . . 4.270 2.382 1.988 2.759 . 0 0 "[ . 1 . 2]" 1
41 1 8 SER H 1 8 SER QB . . 3.440 2.244 2.006 2.592 . 0 0 "[ . 1 . 2]" 1
42 1 8 SER H 1 9 GLY H . . 3.450 2.945 2.632 3.169 . 0 0 "[ . 1 . 2]" 1
43 1 8 SER HA 1 8 SER QB . . 2.720 2.350 2.180 2.556 . 0 0 "[ . 1 . 2]" 1
44 1 8 SER QB 1 9 GLY H . . 4.520 2.857 2.311 3.606 . 0 0 "[ . 1 . 2]" 1
45 1 9 GLY H 1 10 THR H . . 3.240 2.407 1.864 3.319 0.079 10 0 "[ . 1 . 2]" 1
46 1 9 GLY HA2 1 10 THR H . . 3.520 3.151 2.244 3.644 0.124 18 0 "[ . 1 . 2]" 1
47 1 9 GLY HA3 1 10 THR H . . 3.520 3.276 2.666 3.629 0.109 8 0 "[ . 1 . 2]" 1
48 1 10 THR H 1 10 THR HB . . 3.080 2.783 2.171 3.218 0.138 8 0 "[ . 1 . 2]" 1
49 1 10 THR H 1 11 CYS H . . 4.230 4.075 3.450 4.262 0.032 14 0 "[ . 1 . 2]" 1
50 1 10 THR HA 1 10 THR MG . . 3.740 2.779 2.438 3.222 . 0 0 "[ . 1 . 2]" 1
51 1 10 THR HA 1 11 CYS H . . 2.400 2.206 2.150 2.338 . 0 0 "[ . 1 . 2]" 1
52 1 10 THR MG 1 11 CYS H . . 4.920 3.267 2.544 4.020 . 0 0 "[ . 1 . 2]" 1
53 1 10 THR MG 1 11 CYS HA . . 6.530 4.261 3.589 4.582 . 0 0 "[ . 1 . 2]" 1
54 1 10 THR MG 1 12 ASN HA . . 6.530 4.008 3.493 4.434 . 0 0 "[ . 1 . 2]" 1
55 1 10 THR MG 1 12 ASN QB . . 7.410 3.680 2.884 5.069 . 0 0 "[ . 1 . 2]" 1
56 1 10 THR MG 1 12 ASN HD21 . . 6.530 4.089 3.457 5.409 . 0 0 "[ . 1 . 2]" 1
57 1 10 THR MG 1 12 ASN HD22 . . 6.530 5.112 4.780 5.448 . 0 0 "[ . 1 . 2]" 1
58 1 11 CYS H 1 11 CYS QB . . 3.400 2.116 2.002 2.247 . 0 0 "[ . 1 . 2]" 1
59 1 11 CYS HA 1 11 CYS QB . . 2.600 2.256 2.139 2.542 . 0 0 "[ . 1 . 2]" 1
60 1 11 CYS HA 1 12 ASN H . . 2.830 2.305 2.220 2.477 . 0 0 "[ . 1 . 2]" 1
61 1 12 ASN H 1 12 ASN HB2 . . 3.170 2.868 2.155 3.181 0.011 1 0 "[ . 1 . 2]" 1
62 1 12 ASN H 1 12 ASN HB3 . . 3.170 2.834 2.460 3.171 0.001 6 0 "[ . 1 . 2]" 1
63 1 12 ASN H 1 12 ASN QB . . 2.860 2.514 2.118 2.768 . 0 0 "[ . 1 . 2]" 1
64 1 12 ASN H 1 13 CYS H . . 2.680 2.700 2.584 2.785 0.105 19 0 "[ . 1 . 2]" 1
65 1 12 ASN HA 1 12 ASN QB . . 2.650 2.471 2.402 2.579 . 0 0 "[ . 1 . 2]" 1
66 1 12 ASN HA 1 13 CYS H . . 3.300 2.793 2.576 3.097 . 0 0 "[ . 1 . 2]" 1
67 1 12 ASN HA 1 13 CYS HA . . 4.570 4.629 4.572 4.699 0.129 13 0 "[ . 1 . 2]" 1
68 1 13 CYS H 1 13 CYS QB . . 3.460 2.317 2.132 2.630 . 0 0 "[ . 1 . 2]" 1
69 1 13 CYS H 1 14 GLY H . . 3.050 2.793 2.070 3.055 0.005 2 0 "[ . 1 . 2]" 1
70 1 13 CYS HA 1 14 GLY H . . 3.170 3.100 2.869 3.430 0.260 18 0 "[ . 1 . 2]" 1
71 1 13 CYS HA 1 17 CYS HA . . 4.380 3.222 2.519 4.011 . 0 0 "[ . 1 . 2]" 1
72 1 13 CYS QB 1 17 CYS HA . . 4.720 3.792 2.151 4.159 . 0 0 "[ . 1 . 2]" 1
73 1 16 SER H 1 16 SER HB2 . . 3.980 3.071 2.020 3.953 . 0 0 "[ . 1 . 2]" 1
74 1 16 SER H 1 16 SER HB3 . . 3.980 3.329 2.776 4.028 0.048 17 0 "[ . 1 . 2]" 1
75 1 16 SER H 1 16 SER QB . . 3.710 2.684 2.000 3.318 . 0 0 "[ . 1 . 2]" 1
76 1 16 SER HA 1 16 SER HB2 . . 2.860 2.693 2.254 2.887 0.027 12 0 "[ . 1 . 2]" 1
77 1 16 SER HA 1 16 SER HB3 . . 2.860 2.788 2.256 2.908 0.048 17 0 "[ . 1 . 2]" 1
78 1 16 SER HA 1 17 CYS H . . 2.520 2.313 2.222 2.504 . 0 0 "[ . 1 . 2]" 1
79 1 17 CYS H 1 17 CYS HA . . 2.900 2.841 2.668 2.925 0.025 17 0 "[ . 1 . 2]" 1
80 1 17 CYS H 1 17 CYS HB2 . . 3.580 2.611 2.240 3.687 0.107 12 0 "[ . 1 . 2]" 1
81 1 17 CYS H 1 17 CYS HB3 . . 3.580 2.724 2.468 3.551 . 0 0 "[ . 1 . 2]" 1
82 1 17 CYS H 1 17 CYS QB . . 3.290 2.312 2.149 2.633 . 0 0 "[ . 1 . 2]" 1
83 1 17 CYS H 1 18 THR H . . 4.660 4.588 4.508 4.662 0.002 5 0 "[ . 1 . 2]" 1
84 1 17 CYS HA 1 18 THR H . . 2.740 2.325 2.235 2.492 . 0 0 "[ . 1 . 2]" 1
85 1 17 CYS HA 1 18 THR HA . . 4.540 4.447 4.409 4.576 0.036 7 0 "[ . 1 . 2]" 1
86 1 17 CYS HA 1 18 THR MG . . 5.500 3.648 3.226 4.310 . 0 0 "[ . 1 . 2]" 1
87 1 17 CYS HA 1 19 CYS H . . 3.890 3.875 3.662 4.031 0.141 12 0 "[ . 1 . 2]" 1
88 1 17 CYS QB 1 18 THR HA . . 4.990 4.433 4.247 4.628 . 0 0 "[ . 1 . 2]" 1
89 1 18 THR H 1 18 THR MG . . 4.610 2.521 2.059 3.069 . 0 0 "[ . 1 . 2]" 1
90 1 18 THR H 1 19 CYS H . . 2.930 1.876 1.814 2.146 . 0 0 "[ . 1 . 2]" 1
91 1 18 THR HA 1 19 CYS H . . 3.610 3.512 3.114 3.598 . 0 0 "[ . 1 . 2]" 1
92 1 18 THR MG 1 19 CYS H . . 6.030 3.142 1.917 4.093 . 0 0 "[ . 1 . 2]" 1
93 1 19 CYS H 1 19 CYS HB2 . . 4.110 3.438 3.184 3.546 . 0 0 "[ . 1 . 2]" 1
94 1 19 CYS H 1 19 CYS HB3 . . 3.050 3.063 2.239 3.471 0.421 19 0 "[ . 1 . 2]" 1
95 1 19 CYS H 1 20 THR H . . 4.450 4.604 4.492 4.668 0.218 11 0 "[ . 1 . 2]" 1
96 1 19 CYS HA 1 19 CYS HB3 . . 2.770 2.265 2.204 2.692 . 0 0 "[ . 1 . 2]" 1
97 1 19 CYS HA 1 20 THR H . . 2.490 2.436 2.256 2.740 0.250 9 0 "[ . 1 . 2]" 1
98 1 19 CYS HB2 1 20 THR H . . 3.450 2.813 2.288 3.492 0.042 14 0 "[ . 1 . 2]" 1
99 1 19 CYS HB3 1 20 THR H . . 3.580 3.544 3.065 3.790 0.210 9 0 "[ . 1 . 2]" 1
100 1 20 THR H 1 20 THR HB . . 3.360 2.376 2.027 2.827 . 0 0 "[ . 1 . 2]" 1
101 1 20 THR HA 1 20 THR MG . . 3.680 2.821 2.260 3.245 . 0 0 "[ . 1 . 2]" 1
102 1 20 THR MG 1 21 ASN H . . 5.690 2.278 1.803 3.387 . 0 0 "[ . 1 . 2]" 1
103 1 20 THR MG 1 21 ASN HA . . 6.530 3.421 2.945 4.350 . 0 0 "[ . 1 . 2]" 1
104 1 20 THR MG 1 21 ASN HB2 . . 4.920 3.519 2.545 4.071 . 0 0 "[ . 1 . 2]" 1
105 1 20 THR MG 1 21 ASN HB3 . . 5.660 4.052 2.399 4.506 . 0 0 "[ . 1 . 2]" 1
106 1 20 THR MG 1 21 ASN HD21 . . 5.380 3.279 1.906 4.487 . 0 0 "[ . 1 . 2]" 1
107 1 20 THR MG 1 21 ASN HD22 . . 5.380 3.273 2.539 4.289 . 0 0 "[ . 1 . 2]" 1
108 1 21 ASN H 1 21 ASN HB2 . . 3.830 3.021 2.251 3.914 0.084 17 0 "[ . 1 . 2]" 1
109 1 21 ASN H 1 22 CYS H . . 3.450 3.213 2.764 3.517 0.067 6 0 "[ . 1 . 2]" 1
110 1 21 ASN HA 1 21 ASN HB3 . . 2.620 2.577 2.479 2.674 0.054 10 0 "[ . 1 . 2]" 1
111 1 21 ASN HA 1 22 CYS H . . 3.480 2.606 2.394 2.913 . 0 0 "[ . 1 . 2]" 1
112 1 21 ASN HB2 1 21 ASN HD22 . . 4.040 3.646 3.445 4.110 0.070 20 0 "[ . 1 . 2]" 1
113 1 22 CYS H 1 22 CYS HB2 . . 2.830 2.454 2.281 2.593 . 0 0 "[ . 1 . 2]" 1
114 1 22 CYS H 1 22 CYS HB3 . . 2.860 2.753 2.598 2.925 0.065 6 0 "[ . 1 . 2]" 1
115 1 22 CYS H 1 23 SER H . . 4.540 4.618 4.544 4.701 0.161 14 0 "[ . 1 . 2]" 1
116 1 22 CYS HA 1 23 SER H . . 3.050 2.588 2.499 2.711 . 0 0 "[ . 1 . 2]" 1
117 1 22 CYS HB3 1 23 SER H . . 3.170 3.170 2.707 3.450 0.280 15 0 "[ . 1 . 2]" 1
118 1 23 SER H 1 23 SER HB2 . . 3.610 3.348 3.147 3.693 0.083 14 0 "[ . 1 . 2]" 1
119 1 23 SER H 1 23 SER HB3 . . 3.610 3.240 2.767 3.438 . 0 0 "[ . 1 . 2]" 1
120 1 23 SER H 1 23 SER QB . . 3.170 2.925 2.658 3.162 . 0 0 "[ . 1 . 2]" 1
121 1 23 SER H 1 24 CYS H . . 3.080 2.235 1.659 3.025 . 0 0 "[ . 1 . 2]" 1
122 1 23 SER HA 1 24 CYS H . . 3.330 2.824 2.394 3.535 0.205 6 0 "[ . 1 . 2]" 1
123 1 23 SER HA 1 28 LYS QB . . 6.380 3.540 1.922 5.313 . 0 0 "[ . 1 . 2]" 1
124 1 23 SER HA 1 28 LYS QG . . 6.380 4.729 4.013 5.735 . 0 0 "[ . 1 . 2]" 1
125 1 24 CYS H 1 24 CYS HA . . 2.900 2.885 2.630 2.932 0.032 8 0 "[ . 1 . 2]" 1
126 1 24 CYS H 1 24 CYS QB . . 3.430 2.577 2.078 3.093 . 0 0 "[ . 1 . 2]" 1
127 1 24 CYS HA 1 24 CYS QB . . 2.590 2.298 2.143 2.527 . 0 0 "[ . 1 . 2]" 1
128 1 24 CYS HA 1 25 LYS H . . 3.640 2.967 2.266 3.642 0.002 16 0 "[ . 1 . 2]" 1
129 1 24 CYS HB2 1 25 LYS H . . 4.230 2.844 1.884 4.161 . 0 0 "[ . 1 . 2]" 1
130 1 24 CYS HB3 1 25 LYS H . . 4.230 2.971 1.937 3.960 . 0 0 "[ . 1 . 2]" 1
131 1 24 CYS QB 1 25 LYS H . . 3.770 2.409 1.840 3.368 . 0 0 "[ . 1 . 2]" 1
132 1 25 LYS H 1 25 LYS QB . . 3.680 2.710 2.114 3.283 . 0 0 "[ . 1 . 2]" 1
133 1 25 LYS H 1 26 SER H . . 4.070 3.118 1.852 4.222 0.152 12 0 "[ . 1 . 2]" 1
134 1 25 LYS HA 1 27 CYS H . . 3.520 3.188 2.893 3.488 . 0 0 "[ . 1 . 2]" 1
135 1 25 LYS QB 1 26 SER H . . 4.520 3.196 1.905 3.928 . 0 0 "[ . 1 . 2]" 1
136 1 26 SER H 1 27 CYS H . . 3.300 2.588 2.417 2.811 . 0 0 "[ . 1 . 2]" 1
137 1 26 SER HA 1 26 SER QB . . 2.730 2.542 2.348 2.568 . 0 0 "[ . 1 . 2]" 1
138 1 26 SER HA 1 27 CYS H . . 3.210 3.206 3.066 3.421 0.211 11 0 "[ . 1 . 2]" 1
139 1 26 SER QB 1 27 CYS H . . 4.020 3.604 3.280 3.760 . 0 0 "[ . 1 . 2]" 1
140 1 27 CYS H 1 27 CYS QB . . 3.500 3.026 2.414 3.348 . 0 0 "[ . 1 . 2]" 1
141 1 27 CYS H 1 28 LYS H . . 2.740 1.975 1.850 2.331 . 0 0 "[ . 1 . 2]" 1
142 1 27 CYS QB 1 28 LYS H . . 4.270 3.105 2.141 3.685 . 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 18
_Distance_constraint_stats_list.Viol_count 82
_Distance_constraint_stats_list.Viol_total 12.890
_Distance_constraint_stats_list.Viol_max 0.043
_Distance_constraint_stats_list.Viol_rms 0.0051
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0018
_Distance_constraint_stats_list.Viol_average_violations_only 0.0079
_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 3 CYS 0.079 0.014 17 0 "[ . 1 . 2]"
1 5 CYS 0.246 0.043 15 0 "[ . 1 . 2]"
1 11 CYS 0.295 0.043 15 0 "[ . 1 . 2]"
1 13 CYS 0.233 0.034 16 0 "[ . 1 . 2]"
1 17 CYS 0.080 0.015 8 0 "[ . 1 . 2]"
1 19 CYS 0.080 0.014 17 0 "[ . 1 . 2]"
1 22 CYS 0.138 0.020 19 0 "[ . 1 . 2]"
1 24 CYS 0.101 0.022 8 0 "[ . 1 . 2]"
1 27 CYS 0.037 0.008 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 3 CYS SG 1 5 CYS SG . . 4.200 4.019 3.881 4.210 0.010 20 0 "[ . 1 . 2]" 2
2 1 3 CYS SG 1 19 CYS SG . . 4.200 4.057 3.888 4.214 0.014 17 0 "[ . 1 . 2]" 2
3 1 3 CYS SG 1 22 CYS SG . . 4.200 3.972 3.877 4.203 0.003 11 0 "[ . 1 . 2]" 2
4 1 5 CYS SG 1 11 CYS SG . . 4.200 4.173 3.898 4.243 0.043 15 0 "[ . 1 . 2]" 2
5 1 5 CYS SG 1 13 CYS SG . . 4.200 3.995 3.870 4.207 0.007 15 0 "[ . 1 . 2]" 2
6 1 5 CYS SG 1 19 CYS SG . . 4.200 4.027 3.881 4.212 0.012 9 0 "[ . 1 . 2]" 2
7 1 5 CYS SG 1 22 CYS SG . . 4.200 3.945 3.852 4.220 0.020 19 0 "[ . 1 . 2]" 2
8 1 5 CYS SG 1 24 CYS SG . . 4.200 4.025 3.889 4.207 0.007 14 0 "[ . 1 . 2]" 2
9 1 11 CYS SG 1 13 CYS SG . . 4.200 4.034 3.895 4.234 0.034 16 0 "[ . 1 . 2]" 2
10 1 11 CYS SG 1 24 CYS SG . . 4.200 4.043 3.892 4.222 0.022 8 0 "[ . 1 . 2]" 2
11 1 13 CYS SG 1 17 CYS SG . . 4.200 4.031 3.892 4.209 0.009 8 0 "[ . 1 . 2]" 2
12 1 13 CYS SG 1 22 CYS SG . . 4.200 4.077 3.886 4.211 0.011 5 0 "[ . 1 . 2]" 2
13 1 13 CYS SG 1 24 CYS SG . . 4.200 4.109 3.890 4.218 0.018 10 0 "[ . 1 . 2]" 2
14 1 13 CYS SG 1 27 CYS SG . . 4.200 4.125 3.906 4.208 0.008 17 0 "[ . 1 . 2]" 2
15 1 17 CYS SG 1 22 CYS SG . . 4.200 4.116 3.897 4.215 0.015 8 0 "[ . 1 . 2]" 2
16 1 17 CYS SG 1 27 CYS SG . . 4.200 3.980 3.887 4.193 . 0 0 "[ . 1 . 2]" 2
17 1 19 CYS SG 1 22 CYS SG . . 4.200 3.913 3.875 4.211 0.011 19 0 "[ . 1 . 2]" 2
18 1 22 CYS SG 1 27 CYS SG . . 4.200 4.017 3.887 4.204 0.004 17 0 "[ . 1 . 2]" 2
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