NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
386912 |
1m2s   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1m2s
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 235
_Distance_constraint_stats_list.Viol_count 1000
_Distance_constraint_stats_list.Viol_total 2269.339
_Distance_constraint_stats_list.Viol_max 0.443
_Distance_constraint_stats_list.Viol_rms 0.0462
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0155
_Distance_constraint_stats_list.Viol_average_violations_only 0.0908
_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 PHE 2.585 0.132 9 0 "[ . 1 . 2 .]"
1 2 GLY 4.378 0.257 21 0 "[ . 1 . 2 .]"
1 3 LEU 2.161 0.114 23 0 "[ . 1 . 2 .]"
1 4 ILE 2.577 0.259 3 0 "[ . 1 . 2 .]"
1 5 ASP 0.292 0.105 20 0 "[ . 1 . 2 .]"
1 6 VAL 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 7 LYS 0.752 0.078 24 0 "[ . 1 . 2 .]"
1 8 CYS 9.765 0.272 6 0 "[ . 1 . 2 .]"
1 9 PHE 1.222 0.115 1 0 "[ . 1 . 2 .]"
1 10 ALA 2.041 0.136 2 0 "[ . 1 . 2 .]"
1 11 SER 3.433 0.102 22 0 "[ . 1 . 2 .]"
1 12 SER 1.704 0.095 18 0 "[ . 1 . 2 .]"
1 13 GLU 9.515 0.443 18 0 "[ . 1 . 2 .]"
1 14 CYS 9.518 0.172 23 0 "[ . 1 . 2 .]"
1 15 TRP 12.938 0.443 18 0 "[ . 1 . 2 .]"
1 16 THR 4.183 0.183 11 0 "[ . 1 . 2 .]"
1 17 ALA 4.899 0.183 11 0 "[ . 1 . 2 .]"
1 18 CYS 0.353 0.116 1 0 "[ . 1 . 2 .]"
1 19 LYS 19.859 0.291 1 0 "[ . 1 . 2 .]"
1 20 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 21 VAL 3.174 0.161 18 0 "[ . 1 . 2 .]"
1 22 THR 1.821 0.161 18 0 "[ . 1 . 2 .]"
1 23 GLY 0.952 0.139 22 0 "[ . 1 . 2 .]"
1 24 SER 2.382 0.137 16 0 "[ . 1 . 2 .]"
1 25 GLY 6.915 0.291 1 0 "[ . 1 . 2 .]"
1 26 GLN 3.334 0.084 8 0 "[ . 1 . 2 .]"
1 27 GLY 0.048 0.048 3 0 "[ . 1 . 2 .]"
1 28 LYS 1.736 0.102 22 0 "[ . 1 . 2 .]"
1 29 CYS 6.048 0.272 6 0 "[ . 1 . 2 .]"
1 30 GLN 2.074 0.126 24 0 "[ . 1 . 2 .]"
1 31 ASN 1.358 0.133 11 0 "[ . 1 . 2 .]"
1 32 ASN 4.984 0.304 1 0 "[ . 1 . 2 .]"
1 33 GLN 2.226 0.109 5 0 "[ . 1 . 2 .]"
1 34 CYS 7.044 0.166 12 0 "[ . 1 . 2 .]"
1 35 ARG 6.377 0.265 8 0 "[ . 1 . 2 .]"
1 36 CYS 7.757 0.265 8 0 "[ . 1 . 2 .]"
1 37 TYR 1.890 0.132 9 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 PHE HA 1 2 GLY H . . 3.400 2.977 2.249 3.492 0.092 15 0 "[ . 1 . 2 .]" 1
2 1 1 PHE HB3 1 2 GLY H . . 4.200 2.334 1.948 3.743 . 0 0 "[ . 1 . 2 .]" 1
3 1 1 PHE HB3 1 37 TYR H . . 4.500 4.566 4.506 4.632 0.132 9 0 "[ . 1 . 2 .]" 1
4 1 1 PHE HB3 1 37 TYR QD . . 6.700 4.783 3.236 5.790 . 0 0 "[ . 1 . 2 .]" 1
5 1 1 PHE QD 1 2 GLY HA2 . . 6.700 4.855 3.130 6.076 . 0 0 "[ . 1 . 2 .]" 1
6 1 2 GLY H 1 3 LEU H . . 5.700 4.592 4.225 4.770 . 0 0 "[ . 1 . 2 .]" 1
7 1 2 GLY HA2 1 3 LEU H . . 3.500 2.584 2.245 3.430 . 0 0 "[ . 1 . 2 .]" 1
8 1 2 GLY HA2 1 36 CYS H . . 3.600 3.738 3.676 3.857 0.257 21 0 "[ . 1 . 2 .]" 1
9 1 2 GLY HA3 1 3 LEU H . . 3.500 2.922 2.239 3.398 . 0 0 "[ . 1 . 2 .]" 1
10 1 3 LEU H 1 3 LEU HG . . 3.200 3.134 2.281 3.264 0.064 3 0 "[ . 1 . 2 .]" 1
11 1 3 LEU HG 1 4 ILE H . . 4.300 4.349 4.300 4.414 0.114 23 0 "[ . 1 . 2 .]" 1
12 1 3 LEU QD 1 35 ARG HB3 . . 7.900 5.066 4.489 5.490 . 0 0 "[ . 1 . 2 .]" 1
13 1 4 ILE H 1 4 ILE HB . . 4.400 3.634 3.502 3.712 . 0 0 "[ . 1 . 2 .]" 1
14 1 4 ILE H 1 4 ILE HG13 . . 2.700 2.741 2.605 2.959 0.259 3 0 "[ . 1 . 2 .]" 1
15 1 4 ILE H 1 4 ILE MD . . 4.700 4.039 3.993 4.073 . 0 0 "[ . 1 . 2 .]" 1
16 1 4 ILE H 1 5 ASP H . . 5.100 4.357 4.279 4.469 . 0 0 "[ . 1 . 2 .]" 1
17 1 4 ILE H 1 34 CYS HB3 . . 4.800 4.619 4.418 4.802 0.002 25 0 "[ . 1 . 2 .]" 1
18 1 4 ILE HA 1 5 ASP H . . 4.700 2.492 2.335 2.742 . 0 0 "[ . 1 . 2 .]" 1
19 1 4 ILE HB 1 4 ILE HG13 . . 2.900 2.848 2.642 2.918 0.018 20 0 "[ . 1 . 2 .]" 1
20 1 4 ILE HB 1 4 ILE MD . . 3.600 2.104 2.075 2.251 . 0 0 "[ . 1 . 2 .]" 1
21 1 4 ILE HB 1 5 ASP H . . 3.300 2.840 2.468 3.288 . 0 0 "[ . 1 . 2 .]" 1
22 1 4 ILE MG 1 5 ASP H . . 6.500 4.190 3.983 4.447 . 0 0 "[ . 1 . 2 .]" 1
23 1 4 ILE MG 1 6 VAL H . . 6.800 4.868 4.587 5.235 . 0 0 "[ . 1 . 2 .]" 1
24 1 4 ILE MG 1 18 CYS H . . 7.000 5.558 5.168 5.833 . 0 0 "[ . 1 . 2 .]" 1
25 1 4 ILE MG 1 18 CYS HA . . 6.000 4.858 4.492 5.022 . 0 0 "[ . 1 . 2 .]" 1
26 1 4 ILE MG 1 34 CYS HB3 . . 5.200 3.785 3.556 3.973 . 0 0 "[ . 1 . 2 .]" 1
27 1 4 ILE HG13 1 6 VAL H . . 5.300 2.612 2.488 2.723 . 0 0 "[ . 1 . 2 .]" 1
28 1 4 ILE HG13 1 34 CYS HB3 . . 3.500 3.182 2.900 3.530 0.030 25 0 "[ . 1 . 2 .]" 1
29 1 4 ILE MD 1 5 ASP H . . 6.300 3.086 2.365 4.160 . 0 0 "[ . 1 . 2 .]" 1
30 1 5 ASP H 1 5 ASP HB3 . . 3.600 3.092 2.569 3.705 0.105 20 0 "[ . 1 . 2 .]" 1
31 1 5 ASP H 1 6 VAL H . . 5.000 2.998 2.441 3.762 . 0 0 "[ . 1 . 2 .]" 1
32 1 5 ASP HB3 1 6 VAL H . . 4.800 4.426 4.219 4.580 . 0 0 "[ . 1 . 2 .]" 1
33 1 6 VAL H 1 7 LYS H . . 5.000 4.389 4.106 4.637 . 0 0 "[ . 1 . 2 .]" 1
34 1 6 VAL HA 1 7 LYS H . . 2.800 2.139 2.075 2.246 . 0 0 "[ . 1 . 2 .]" 1
35 1 6 VAL QG 1 7 LYS H . . 7.100 2.500 2.216 3.440 . 0 0 "[ . 1 . 2 .]" 1
36 1 6 VAL QG 1 34 CYS HB3 . . 7.800 4.765 3.094 5.713 . 0 0 "[ . 1 . 2 .]" 1
37 1 7 LYS H 1 33 GLN HA . . 4.900 4.888 4.475 4.978 0.078 24 0 "[ . 1 . 2 .]" 1
38 1 8 CYS H 1 8 CYS HB3 . . 4.400 2.312 2.097 2.646 . 0 0 "[ . 1 . 2 .]" 1
39 1 8 CYS H 1 32 ASN H . . 5.400 4.499 4.277 4.728 . 0 0 "[ . 1 . 2 .]" 1
40 1 8 CYS H 1 32 ASN HA . . 4.000 2.274 2.077 2.589 . 0 0 "[ . 1 . 2 .]" 1
41 1 8 CYS H 1 32 ASN HB3 . . 4.600 3.266 2.948 4.646 0.046 2 0 "[ . 1 . 2 .]" 1
42 1 8 CYS H 1 33 GLN HA . . 3.600 3.598 3.257 3.697 0.097 9 0 "[ . 1 . 2 .]" 1
43 1 8 CYS HA 1 13 GLU HB3 . . 3.500 3.432 3.119 3.603 0.103 21 0 "[ . 1 . 2 .]" 1
44 1 8 CYS HA 1 29 CYS HB3 . . 3.800 4.042 3.989 4.072 0.272 6 0 "[ . 1 . 2 .]" 1
45 1 8 CYS HB3 1 9 PHE H . . 4.400 4.361 4.148 4.496 0.096 5 0 "[ . 1 . 2 .]" 1
46 1 8 CYS HB3 1 10 ALA H . . 4.100 4.182 4.132 4.236 0.136 2 0 "[ . 1 . 2 .]" 1
47 1 9 PHE H 1 9 PHE HB3 . . 3.800 3.202 2.465 3.703 . 0 0 "[ . 1 . 2 .]" 1
48 1 9 PHE H 1 9 PHE QD . . 5.700 3.424 2.313 4.322 . 0 0 "[ . 1 . 2 .]" 1
49 1 9 PHE H 1 10 ALA H . . 3.700 2.121 2.005 2.257 . 0 0 "[ . 1 . 2 .]" 1
50 1 9 PHE H 1 13 GLU HB3 . . 5.000 3.809 3.251 4.286 . 0 0 "[ . 1 . 2 .]" 1
51 1 9 PHE HA 1 10 ALA H . . 5.700 3.491 3.368 3.616 . 0 0 "[ . 1 . 2 .]" 1
52 1 9 PHE HA 1 32 ASN HD21 . . 5.000 4.317 3.704 5.115 0.115 1 0 "[ . 1 . 2 .]" 1
53 1 9 PHE HA 1 32 ASN HD22 . . 5.300 4.505 3.538 5.314 0.014 2 0 "[ . 1 . 2 .]" 1
54 1 9 PHE HB3 1 10 ALA H . . 5.800 3.659 2.753 4.285 . 0 0 "[ . 1 . 2 .]" 1
55 1 9 PHE QD 1 10 ALA MB . . 8.800 4.266 2.852 5.151 . 0 0 "[ . 1 . 2 .]" 1
56 1 10 ALA H 1 10 ALA MB . . 3.600 2.904 2.770 2.998 . 0 0 "[ . 1 . 2 .]" 1
57 1 10 ALA H 1 13 GLU HB3 . . 4.500 3.566 3.291 4.204 . 0 0 "[ . 1 . 2 .]" 1
58 1 10 ALA H 1 29 CYS HB3 . . 5.000 3.753 3.510 4.061 . 0 0 "[ . 1 . 2 .]" 1
59 1 10 ALA MB 1 11 SER H . . 3.700 2.506 2.158 2.761 . 0 0 "[ . 1 . 2 .]" 1
60 1 10 ALA MB 1 12 SER H . . 3.500 2.537 2.382 2.813 . 0 0 "[ . 1 . 2 .]" 1
61 1 10 ALA MB 1 13 GLU H . . 3.900 2.926 2.542 3.275 . 0 0 "[ . 1 . 2 .]" 1
62 1 10 ALA MB 1 13 GLU HB3 . . 6.000 4.465 4.055 5.043 . 0 0 "[ . 1 . 2 .]" 1
63 1 11 SER H 1 12 SER H . . 4.100 2.783 2.587 3.091 . 0 0 "[ . 1 . 2 .]" 1
64 1 11 SER H 1 29 CYS HB3 . . 5.200 3.646 3.281 3.935 . 0 0 "[ . 1 . 2 .]" 1
65 1 11 SER HA 1 12 SER H . . 4.800 3.601 3.575 3.642 . 0 0 "[ . 1 . 2 .]" 1
66 1 11 SER HA 1 12 SER HA . . 4.700 4.765 4.704 4.795 0.095 18 0 "[ . 1 . 2 .]" 1
67 1 11 SER HA 1 14 CYS H . . 4.000 3.388 3.270 3.516 . 0 0 "[ . 1 . 2 .]" 1
68 1 11 SER HA 1 15 TRP H . . 5.000 4.917 4.619 5.030 0.030 24 0 "[ . 1 . 2 .]" 1
69 1 11 SER HA 1 15 TRP HD1 . . 5.200 5.052 4.872 5.213 0.013 6 0 "[ . 1 . 2 .]" 1
70 1 11 SER HA 1 28 LYS HA . . 2.800 2.869 2.834 2.902 0.102 22 0 "[ . 1 . 2 .]" 1
71 1 11 SER HA 1 29 CYS H . . 3.000 2.108 2.032 2.221 . 0 0 "[ . 1 . 2 .]" 1
72 1 11 SER HA 1 29 CYS HA . . 4.800 3.666 3.569 3.728 . 0 0 "[ . 1 . 2 .]" 1
73 1 11 SER HA 1 29 CYS HB3 . . 3.200 2.217 2.136 2.287 . 0 0 "[ . 1 . 2 .]" 1
74 1 12 SER H 1 12 SER HB3 . . 3.500 2.793 2.683 3.518 0.018 20 0 "[ . 1 . 2 .]" 1
75 1 12 SER H 1 13 GLU H . . 4.000 2.744 2.625 2.946 . 0 0 "[ . 1 . 2 .]" 1
76 1 12 SER H 1 14 CYS H . . 4.800 4.423 4.248 4.617 . 0 0 "[ . 1 . 2 .]" 1
77 1 12 SER HA 1 13 GLU H . . 4.400 3.511 3.454 3.584 . 0 0 "[ . 1 . 2 .]" 1
78 1 12 SER HA 1 15 TRP H . . 3.900 3.370 3.062 3.754 . 0 0 "[ . 1 . 2 .]" 1
79 1 12 SER HA 1 15 TRP HE3 . . 4.400 3.722 3.328 3.888 . 0 0 "[ . 1 . 2 .]" 1
80 1 12 SER HA 1 15 TRP HZ3 . . 5.300 4.737 4.124 4.939 . 0 0 "[ . 1 . 2 .]" 1
81 1 12 SER HA 1 16 THR H . . 5.700 4.615 4.023 5.010 . 0 0 "[ . 1 . 2 .]" 1
82 1 12 SER HB3 1 13 GLU H . . 4.800 4.199 2.928 4.462 . 0 0 "[ . 1 . 2 .]" 1
83 1 12 SER HB3 1 15 TRP HZ3 . . 4.600 4.437 3.404 4.660 0.060 6 0 "[ . 1 . 2 .]" 1
84 1 13 GLU H 1 13 GLU HB3 . . 3.100 2.705 2.433 3.237 0.137 24 0 "[ . 1 . 2 .]" 1
85 1 13 GLU H 1 14 CYS H . . 3.600 2.773 2.448 3.243 . 0 0 "[ . 1 . 2 .]" 1
86 1 13 GLU HA 1 14 CYS H . . 4.500 3.607 3.556 3.650 . 0 0 "[ . 1 . 2 .]" 1
87 1 13 GLU HA 1 15 TRP H . . 4.200 3.986 3.716 4.227 0.027 3 0 "[ . 1 . 2 .]" 1
88 1 13 GLU HB3 1 14 CYS H . . 3.900 2.180 1.995 2.561 . 0 0 "[ . 1 . 2 .]" 1
89 1 13 GLU HB3 1 15 TRP H . . 3.900 4.250 4.179 4.343 0.443 18 0 "[ . 1 . 2 .]" 1
90 1 14 CYS H 1 14 CYS HB3 . . 3.300 3.451 3.433 3.472 0.172 23 0 "[ . 1 . 2 .]" 1
91 1 14 CYS H 1 15 TRP H . . 3.400 2.480 2.221 2.646 . 0 0 "[ . 1 . 2 .]" 1
92 1 14 CYS H 1 17 ALA H . . 4.300 4.414 4.351 4.470 0.170 1 0 "[ . 1 . 2 .]" 1
93 1 14 CYS HB3 1 15 TRP H . . 3.900 3.937 3.911 3.965 0.065 18 0 "[ . 1 . 2 .]" 1
94 1 14 CYS HB3 1 15 TRP HD1 . . 4.700 4.001 3.925 4.089 . 0 0 "[ . 1 . 2 .]" 1
95 1 14 CYS HB3 1 15 TRP HE1 . . 5.700 5.705 5.545 5.738 0.038 25 0 "[ . 1 . 2 .]" 1
96 1 14 CYS HB3 1 28 LYS H . . 4.900 3.518 3.136 4.010 . 0 0 "[ . 1 . 2 .]" 1
97 1 14 CYS HB3 1 34 CYS HA . . 4.100 4.162 4.081 4.211 0.111 12 0 "[ . 1 . 2 .]" 1
98 1 15 TRP H 1 15 TRP HB3 . . 3.600 3.683 3.647 3.714 0.114 18 0 "[ . 1 . 2 .]" 1
99 1 15 TRP H 1 16 THR H . . 3.800 2.727 2.619 2.838 . 0 0 "[ . 1 . 2 .]" 1
100 1 15 TRP HA 1 15 TRP HD1 . . 4.200 2.542 2.456 2.611 . 0 0 "[ . 1 . 2 .]" 1
101 1 15 TRP HB3 1 15 TRP HE3 . . 3.200 2.982 2.858 3.148 . 0 0 "[ . 1 . 2 .]" 1
102 1 15 TRP HB3 1 16 THR H . . 3.700 3.298 3.183 3.377 . 0 0 "[ . 1 . 2 .]" 1
103 1 15 TRP HD1 1 26 GLN HA . . 4.400 4.120 3.641 4.407 0.007 7 0 "[ . 1 . 2 .]" 1
104 1 15 TRP HD1 1 27 GLY H . . 4.100 2.651 2.379 2.838 . 0 0 "[ . 1 . 2 .]" 1
105 1 15 TRP HD1 1 27 GLY HA3 . . 5.500 3.059 2.802 3.310 . 0 0 "[ . 1 . 2 .]" 1
106 1 15 TRP HE3 1 16 THR MG . . 5.900 4.760 4.377 4.923 . 0 0 "[ . 1 . 2 .]" 1
107 1 15 TRP HE3 1 26 GLN HA . . 5.800 5.808 5.635 5.856 0.056 6 0 "[ . 1 . 2 .]" 1
108 1 15 TRP HE1 1 27 GLY H . . 5.300 2.715 2.527 2.952 . 0 0 "[ . 1 . 2 .]" 1
109 1 15 TRP HH2 1 15 TRP HZ3 . . 2.500 2.484 2.482 2.489 . 0 0 "[ . 1 . 2 .]" 1
110 1 16 THR H 1 16 THR HB . . 3.400 3.422 3.387 3.465 0.065 14 0 "[ . 1 . 2 .]" 1
111 1 16 THR H 1 16 THR MG . . 4.700 2.636 1.980 2.803 . 0 0 "[ . 1 . 2 .]" 1
112 1 16 THR H 1 17 ALA H . . 3.600 2.807 2.709 2.885 . 0 0 "[ . 1 . 2 .]" 1
113 1 16 THR H 1 18 CYS H . . 5.300 4.650 4.487 4.885 . 0 0 "[ . 1 . 2 .]" 1
114 1 16 THR HA 1 16 THR MG . . 3.600 2.232 2.176 2.737 . 0 0 "[ . 1 . 2 .]" 1
115 1 16 THR HA 1 17 ALA H . . 4.400 3.613 3.542 3.642 . 0 0 "[ . 1 . 2 .]" 1
116 1 16 THR HA 1 19 LYS H . . 3.800 3.306 3.082 3.508 . 0 0 "[ . 1 . 2 .]" 1
117 1 16 THR HA 1 19 LYS HB3 . . 3.400 3.535 3.484 3.568 0.168 4 0 "[ . 1 . 2 .]" 1
118 1 16 THR HA 1 20 LYS H . . 4.800 3.613 3.507 3.768 . 0 0 "[ . 1 . 2 .]" 1
119 1 16 THR HB 1 17 ALA H . . 3.700 3.623 3.513 3.883 0.183 11 0 "[ . 1 . 2 .]" 1
120 1 16 THR MG 1 17 ALA H . . 6.200 4.302 3.458 4.412 . 0 0 "[ . 1 . 2 .]" 1
121 1 17 ALA H 1 17 ALA MB . . 3.500 2.270 2.252 2.306 . 0 0 "[ . 1 . 2 .]" 1
122 1 17 ALA H 1 18 CYS H . . 3.600 2.834 2.724 3.033 . 0 0 "[ . 1 . 2 .]" 1
123 1 17 ALA HA 1 18 CYS H . . 4.500 3.594 3.572 3.628 . 0 0 "[ . 1 . 2 .]" 1
124 1 17 ALA HA 1 19 LYS H . . 4.200 4.272 4.238 4.301 0.101 1 0 "[ . 1 . 2 .]" 1
125 1 17 ALA MB 1 18 CYS H . . 3.500 2.357 2.238 2.433 . 0 0 "[ . 1 . 2 .]" 1
126 1 17 ALA MB 1 34 CYS HB3 . . 4.900 3.909 3.717 4.095 . 0 0 "[ . 1 . 2 .]" 1
127 1 18 CYS H 1 18 CYS HB3 . . 3.400 3.066 2.846 3.444 0.044 1 0 "[ . 1 . 2 .]" 1
128 1 18 CYS H 1 19 LYS H . . 3.600 2.649 2.573 2.723 . 0 0 "[ . 1 . 2 .]" 1
129 1 18 CYS H 1 20 LYS H . . 4.700 4.351 4.187 4.581 . 0 0 "[ . 1 . 2 .]" 1
130 1 18 CYS HA 1 19 LYS H . . 4.900 3.553 3.523 3.589 . 0 0 "[ . 1 . 2 .]" 1
131 1 18 CYS HA 1 21 VAL H . . 5.000 3.521 3.152 3.739 . 0 0 "[ . 1 . 2 .]" 1
132 1 18 CYS HB3 1 19 LYS H . . 4.100 2.966 2.706 3.478 . 0 0 "[ . 1 . 2 .]" 1
133 1 18 CYS HB3 1 19 LYS HG3 . . 4.600 3.974 3.609 4.716 0.116 1 0 "[ . 1 . 2 .]" 1
134 1 18 CYS HB3 1 25 GLY HA2 . . 4.400 2.546 2.207 3.304 . 0 0 "[ . 1 . 2 .]" 1
135 1 19 LYS H 1 19 LYS HB3 . . 3.400 3.481 3.447 3.510 0.110 20 0 "[ . 1 . 2 .]" 1
136 1 19 LYS H 1 19 LYS HG3 . . 3.300 2.457 2.275 2.748 . 0 0 "[ . 1 . 2 .]" 1
137 1 19 LYS H 1 20 LYS H . . 3.500 2.675 2.572 2.856 . 0 0 "[ . 1 . 2 .]" 1
138 1 19 LYS H 1 25 GLY HA2 . . 3.500 2.946 2.848 3.043 . 0 0 "[ . 1 . 2 .]" 1
139 1 19 LYS H 1 25 GLY HA3 . . 4.200 4.243 4.206 4.305 0.105 1 0 "[ . 1 . 2 .]" 1
140 1 19 LYS HA 1 19 LYS HG3 . . 3.000 3.129 3.043 3.236 0.236 8 0 "[ . 1 . 2 .]" 1
141 1 19 LYS HA 1 20 LYS H . . 4.100 3.529 3.477 3.615 . 0 0 "[ . 1 . 2 .]" 1
142 1 19 LYS HA 1 22 THR H . . 4.500 3.812 3.469 4.157 . 0 0 "[ . 1 . 2 .]" 1
143 1 19 LYS HA 1 23 GLY H . . 3.200 2.336 2.176 2.833 . 0 0 "[ . 1 . 2 .]" 1
144 1 19 LYS HA 1 24 SER H . . 3.200 3.291 3.265 3.337 0.137 16 0 "[ . 1 . 2 .]" 1
145 1 19 LYS HA 1 25 GLY H . . 4.000 3.719 3.543 3.942 . 0 0 "[ . 1 . 2 .]" 1
146 1 19 LYS HA 1 25 GLY HA2 . . 4.700 3.551 3.354 3.928 . 0 0 "[ . 1 . 2 .]" 1
147 1 19 LYS HB3 1 25 GLY HA2 . . 4.300 4.530 4.483 4.591 0.291 1 0 "[ . 1 . 2 .]" 1
148 1 19 LYS HB3 1 25 GLY HA3 . . 4.600 4.583 4.508 4.637 0.037 7 0 "[ . 1 . 2 .]" 1
149 1 19 LYS HG3 1 20 LYS H . . 5.100 4.292 4.104 4.594 . 0 0 "[ . 1 . 2 .]" 1
150 1 21 VAL H 1 21 VAL HB . . 3.300 2.495 1.986 3.390 0.090 3 0 "[ . 1 . 2 .]" 1
151 1 21 VAL H 1 21 VAL MG1 . . 3.700 3.319 3.121 3.435 . 0 0 "[ . 1 . 2 .]" 1
152 1 21 VAL H 1 21 VAL MG2 . . 4.500 2.056 1.824 2.277 . 0 0 "[ . 1 . 2 .]" 1
153 1 21 VAL H 1 22 THR H . . 3.300 2.741 2.499 3.000 . 0 0 "[ . 1 . 2 .]" 1
154 1 21 VAL HA 1 21 VAL MG1 . . 3.600 2.338 2.069 2.508 . 0 0 "[ . 1 . 2 .]" 1
155 1 21 VAL HA 1 22 THR H . . 4.100 3.633 3.590 3.682 . 0 0 "[ . 1 . 2 .]" 1
156 1 21 VAL HB 1 22 THR H . . 3.500 2.362 2.112 3.058 . 0 0 "[ . 1 . 2 .]" 1
157 1 21 VAL HB 1 22 THR HA . . 4.400 4.298 3.716 4.561 0.161 18 0 "[ . 1 . 2 .]" 1
158 1 21 VAL HB 1 22 THR MG . . 5.700 3.381 2.178 4.747 . 0 0 "[ . 1 . 2 .]" 1
159 1 21 VAL HB 1 23 GLY H . . 4.600 4.374 3.996 4.739 0.139 22 0 "[ . 1 . 2 .]" 1
160 1 21 VAL MG1 1 22 THR H . . 6.700 3.215 2.434 4.288 . 0 0 "[ . 1 . 2 .]" 1
161 1 21 VAL MG1 1 22 THR HA . . 6.700 3.897 3.188 5.171 . 0 0 "[ . 1 . 2 .]" 1
162 1 21 VAL MG2 1 22 THR H . . 6.700 3.311 2.189 3.861 . 0 0 "[ . 1 . 2 .]" 1
163 1 21 VAL MG2 1 22 THR HA . . 6.400 5.165 4.524 5.447 . 0 0 "[ . 1 . 2 .]" 1
164 1 22 THR H 1 22 THR MG . . 3.900 2.876 2.085 3.486 . 0 0 "[ . 1 . 2 .]" 1
165 1 22 THR H 1 23 GLY H . . 3.200 2.149 1.993 2.416 . 0 0 "[ . 1 . 2 .]" 1
166 1 22 THR H 1 23 GLY HA3 . . 5.600 4.903 4.678 5.072 . 0 0 "[ . 1 . 2 .]" 1
167 1 22 THR H 1 24 SER H . . 4.500 3.720 3.422 4.074 . 0 0 "[ . 1 . 2 .]" 1
168 1 22 THR HA 1 23 GLY H . . 5.300 3.487 3.023 3.593 . 0 0 "[ . 1 . 2 .]" 1
169 1 22 THR HB 1 23 GLY H . . 5.500 3.502 2.512 4.685 . 0 0 "[ . 1 . 2 .]" 1
170 1 22 THR HB 1 24 SER H . . 4.700 3.475 2.514 4.765 0.065 19 0 "[ . 1 . 2 .]" 1
171 1 23 GLY H 1 24 SER H . . 3.600 2.336 1.995 3.190 . 0 0 "[ . 1 . 2 .]" 1
172 1 23 GLY HA2 1 24 SER H . . 4.900 3.448 3.408 3.534 . 0 0 "[ . 1 . 2 .]" 1
173 1 23 GLY HA3 1 24 SER H . . 4.300 3.135 2.985 3.243 . 0 0 "[ . 1 . 2 .]" 1
174 1 24 SER H 1 25 GLY H . . 5.100 3.717 3.581 3.963 . 0 0 "[ . 1 . 2 .]" 1
175 1 24 SER HA 1 25 GLY H . . 4.800 2.442 2.239 2.550 . 0 0 "[ . 1 . 2 .]" 1
176 1 25 GLY H 1 26 GLN H . . 4.200 3.589 3.149 3.844 . 0 0 "[ . 1 . 2 .]" 1
177 1 25 GLY HA2 1 26 GLN H . . 4.100 3.135 2.912 3.430 . 0 0 "[ . 1 . 2 .]" 1
178 1 25 GLY HA3 1 26 GLN H . . 4.200 3.553 3.380 3.641 . 0 0 "[ . 1 . 2 .]" 1
179 1 26 GLN H 1 26 GLN HB3 . . 3.600 3.652 3.617 3.684 0.084 8 0 "[ . 1 . 2 .]" 1
180 1 26 GLN H 1 26 GLN HG3 . . 3.700 2.497 2.304 2.626 . 0 0 "[ . 1 . 2 .]" 1
181 1 26 GLN HA 1 26 GLN HG3 . . 3.200 3.252 3.218 3.277 0.077 3 0 "[ . 1 . 2 .]" 1
182 1 26 GLN HA 1 27 GLY H . . 3.000 2.288 2.239 2.343 . 0 0 "[ . 1 . 2 .]" 1
183 1 26 GLN HB3 1 27 GLY H . . 6.000 3.647 3.279 4.000 . 0 0 "[ . 1 . 2 .]" 1
184 1 26 GLN HB3 1 37 TYR HB3 . . 4.000 3.676 3.095 4.059 0.059 5 0 "[ . 1 . 2 .]" 1
185 1 26 GLN HB3 1 37 TYR QD . . 7.300 3.644 2.297 4.563 . 0 0 "[ . 1 . 2 .]" 1
186 1 26 GLN HB3 1 37 TYR QE . . 7.100 4.885 3.565 6.338 . 0 0 "[ . 1 . 2 .]" 1
187 1 27 GLY HA2 1 36 CYS HA . . 6.000 2.358 2.157 2.716 . 0 0 "[ . 1 . 2 .]" 1
188 1 27 GLY HA3 1 28 LYS H . . 4.300 2.467 2.377 2.554 . 0 0 "[ . 1 . 2 .]" 1
189 1 27 GLY HA3 1 36 CYS HA . . 3.800 2.385 2.175 2.633 . 0 0 "[ . 1 . 2 .]" 1
190 1 27 GLY HA3 1 37 TYR H . . 5.000 4.033 3.522 5.048 0.048 3 0 "[ . 1 . 2 .]" 1
191 1 28 LYS H 1 35 ARG H . . 3.200 2.879 2.737 3.066 . 0 0 "[ . 1 . 2 .]" 1
192 1 28 LYS H 1 36 CYS HA . . 4.400 3.716 3.528 3.862 . 0 0 "[ . 1 . 2 .]" 1
193 1 29 CYS H 1 29 CYS HB3 . . 3.600 2.863 2.703 2.986 . 0 0 "[ . 1 . 2 .]" 1
194 1 29 CYS HA 1 30 GLN H . . 4.200 2.394 2.221 2.497 . 0 0 "[ . 1 . 2 .]" 1
195 1 29 CYS HA 1 34 CYS HA . . 4.100 1.953 1.935 1.973 . 0 0 "[ . 1 . 2 .]" 1
196 1 29 CYS HA 1 34 CYS HB3 . . 6.000 3.968 3.831 4.161 . 0 0 "[ . 1 . 2 .]" 1
197 1 29 CYS HB3 1 30 GLN H . . 5.500 3.963 3.820 4.165 . 0 0 "[ . 1 . 2 .]" 1
198 1 30 GLN H 1 30 GLN HB3 . . 3.900 2.821 2.625 3.076 . 0 0 "[ . 1 . 2 .]" 1
199 1 30 GLN H 1 31 ASN H . . 4.800 4.053 3.933 4.202 . 0 0 "[ . 1 . 2 .]" 1
200 1 30 GLN H 1 32 ASN H . . 5.000 4.239 3.968 4.545 . 0 0 "[ . 1 . 2 .]" 1
201 1 30 GLN H 1 33 GLN H . . 3.200 2.755 2.555 2.999 . 0 0 "[ . 1 . 2 .]" 1
202 1 30 GLN H 1 34 CYS HA . . 4.300 2.792 2.419 3.188 . 0 0 "[ . 1 . 2 .]" 1
203 1 30 GLN HA 1 31 ASN H . . 5.400 2.256 2.179 2.343 . 0 0 "[ . 1 . 2 .]" 1
204 1 30 GLN HB3 1 31 ASN H . . 6.000 4.206 3.932 4.395 . 0 0 "[ . 1 . 2 .]" 1
205 1 30 GLN HB3 1 34 CYS HA . . 4.200 4.283 4.214 4.326 0.126 24 0 "[ . 1 . 2 .]" 1
206 1 31 ASN H 1 31 ASN HA . . 3.100 2.247 2.222 2.283 . 0 0 "[ . 1 . 2 .]" 1
207 1 31 ASN H 1 32 ASN H . . 4.000 4.028 3.825 4.133 0.133 11 0 "[ . 1 . 2 .]" 1
208 1 31 ASN HA 1 32 ASN H . . 3.600 3.494 3.444 3.565 . 0 0 "[ . 1 . 2 .]" 1
209 1 31 ASN HB3 1 32 ASN H . . 5.300 2.181 1.916 2.917 . 0 0 "[ . 1 . 2 .]" 1
210 1 31 ASN HB3 1 33 GLN H . . 4.900 3.983 3.426 4.820 . 0 0 "[ . 1 . 2 .]" 1
211 1 32 ASN H 1 32 ASN HA . . 3.100 2.758 2.627 2.859 . 0 0 "[ . 1 . 2 .]" 1
212 1 32 ASN H 1 32 ASN HB3 . . 4.300 3.952 3.100 4.145 . 0 0 "[ . 1 . 2 .]" 1
213 1 32 ASN H 1 32 ASN HD22 . . 4.800 4.916 4.831 5.104 0.304 1 0 "[ . 1 . 2 .]" 1
214 1 32 ASN H 1 33 GLN H . . 3.600 2.132 1.950 2.452 . 0 0 "[ . 1 . 2 .]" 1
215 1 32 ASN HA 1 32 ASN HD21 . . 3.400 2.405 2.219 2.667 . 0 0 "[ . 1 . 2 .]" 1
216 1 32 ASN HA 1 32 ASN HD22 . . 3.600 3.178 2.703 3.615 0.015 21 0 "[ . 1 . 2 .]" 1
217 1 32 ASN HA 1 33 GLN H . . 4.300 2.570 2.417 2.701 . 0 0 "[ . 1 . 2 .]" 1
218 1 33 GLN H 1 33 GLN HB3 . . 3.700 3.650 2.728 3.809 0.109 5 0 "[ . 1 . 2 .]" 1
219 1 33 GLN H 1 34 CYS H . . 5.100 4.288 4.205 4.355 . 0 0 "[ . 1 . 2 .]" 1
220 1 33 GLN HA 1 34 CYS H . . 3.500 2.759 2.660 2.865 . 0 0 "[ . 1 . 2 .]" 1
221 1 33 GLN HB3 1 34 CYS H . . 4.800 2.505 2.125 3.774 . 0 0 "[ . 1 . 2 .]" 1
222 1 34 CYS H 1 34 CYS HB3 . . 3.300 3.435 3.392 3.466 0.166 12 0 "[ . 1 . 2 .]" 1
223 1 34 CYS HA 1 35 ARG H . . 3.200 2.298 2.231 2.383 . 0 0 "[ . 1 . 2 .]" 1
224 1 34 CYS HB3 1 35 ARG H . . 4.600 2.905 2.672 3.219 . 0 0 "[ . 1 . 2 .]" 1
225 1 35 ARG H 1 35 ARG HB3 . . 4.300 3.808 3.671 3.898 . 0 0 "[ . 1 . 2 .]" 1
226 1 35 ARG H 1 35 ARG HG3 . . 3.900 3.132 2.757 3.759 . 0 0 "[ . 1 . 2 .]" 1
227 1 35 ARG HB3 1 35 ARG HE . . 4.500 3.182 2.073 4.517 0.017 11 0 "[ . 1 . 2 .]" 1
228 1 35 ARG HE 1 35 ARG HG3 . . 3.100 2.876 1.978 3.332 0.232 18 0 "[ . 1 . 2 .]" 1
229 1 35 ARG HG3 1 36 CYS H . . 4.700 4.759 3.930 4.965 0.265 8 0 "[ . 1 . 2 .]" 1
230 1 36 CYS H 1 36 CYS HB3 . . 3.400 3.073 2.467 3.639 0.239 24 0 "[ . 1 . 2 .]" 1
231 1 36 CYS H 1 37 TYR H . . 4.900 4.416 3.774 4.544 . 0 0 "[ . 1 . 2 .]" 1
232 1 36 CYS HA 1 37 TYR H . . 3.200 2.360 2.090 3.211 0.011 3 0 "[ . 1 . 2 .]" 1
233 1 36 CYS HB3 1 37 TYR H . . 4.500 3.557 2.069 4.082 . 0 0 "[ . 1 . 2 .]" 1
234 1 37 TYR H 1 37 TYR HB3 . . 3.900 2.528 2.138 3.654 . 0 0 "[ . 1 . 2 .]" 1
235 1 37 TYR H 1 37 TYR QD . . 5.700 3.034 1.985 4.268 . 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 10
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 109.137
_Distance_constraint_stats_list.Viol_max 2.368
_Distance_constraint_stats_list.Viol_rms 0.1927
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0175
_Distance_constraint_stats_list.Viol_average_violations_only 1.4552
_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 GLY 4.365 2.368 3 1 "[ + . 1 . 2 .]"
1 28 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 30 GLN 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 33 GLN 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 35 ARG 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 36 CYS 4.365 2.368 3 1 "[ + . 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 28 LYS H 1 35 ARG O . . 2.200 1.966 1.915 1.997 . 0 0 "[ . 1 . 2 .]" 2
2 1 28 LYS N 1 35 ARG O . . 3.200 2.921 2.856 2.966 . 0 0 "[ . 1 . 2 .]" 2
3 1 28 LYS O 1 35 ARG H . . 2.200 1.966 1.929 1.996 . 0 0 "[ . 1 . 2 .]" 2
4 1 28 LYS O 1 35 ARG N . . 3.200 2.887 2.829 2.933 . 0 0 "[ . 1 . 2 .]" 2
5 1 30 GLN O 1 33 GLN H . . 2.200 1.867 1.810 1.965 . 0 0 "[ . 1 . 2 .]" 2
6 1 30 GLN O 1 33 GLN N . . 3.200 2.695 2.656 2.774 . 0 0 "[ . 1 . 2 .]" 2
7 1 30 GLN H 1 33 GLN O . . 2.200 1.805 1.781 1.834 . 0 0 "[ . 1 . 2 .]" 2
8 1 30 GLN N 1 33 GLN O . . 3.200 2.807 2.756 2.837 . 0 0 "[ . 1 . 2 .]" 2
9 1 2 GLY H 1 36 CYS O . . 2.200 1.942 1.749 4.568 2.368 3 1 "[ + . 1 . 2 .]" 2
10 1 2 GLY N 1 36 CYS O . . 3.200 2.847 2.657 5.121 1.921 3 1 "[ + . 1 . 2 .]" 2
stop_
save_
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