NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
496154 |
2ktc   |
16693 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ktc
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 222
_Distance_constraint_stats_list.Viol_count 630
_Distance_constraint_stats_list.Viol_total 1585.185
_Distance_constraint_stats_list.Viol_max 0.671
_Distance_constraint_stats_list.Viol_rms 0.0736
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0179
_Distance_constraint_stats_list.Viol_average_violations_only 0.1258
_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 SER 0.815 0.142 16 0 "[ . 1 . 2]"
1 3 VAL 19.235 0.617 19 15 "[* **.****- ***. **+*]"
1 4 GLY 3.865 0.600 18 2 "[ . - 1 . + 2]"
1 5 CYS 6.643 0.195 13 0 "[ . 1 . 2]"
1 6 ALA 2.570 0.192 8 0 "[ . 1 . 2]"
1 7 GLU 1.035 0.051 8 0 "[ . 1 . 2]"
1 8 CYS 3.668 0.195 13 0 "[ . 1 . 2]"
1 9 PRO 1.675 0.478 2 0 "[ . 1 . 2]"
1 10 MET 3.198 0.243 9 0 "[ . 1 . 2]"
1 11 HIS 0.514 0.054 12 0 "[ . 1 . 2]"
1 12 CYS 0.548 0.119 16 0 "[ . 1 . 2]"
1 13 LYS 3.133 0.445 18 0 "[ . 1 . 2]"
1 14 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 MET 0.827 0.053 6 0 "[ . 1 . 2]"
1 17 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LYS 0.099 0.067 14 0 "[ . 1 . 2]"
1 19 PRO 1.706 0.478 2 0 "[ . 1 . 2]"
1 20 THR 2.765 0.310 2 0 "[ . 1 . 2]"
1 21 CYS 2.725 0.310 2 0 "[ . 1 . 2]"
1 22 GLU 8.520 0.481 8 0 "[ . 1 . 2]"
1 23 ASN 8.830 0.481 8 0 "[ . 1 . 2]"
1 24 GLU 1.321 0.096 10 0 "[ . 1 . 2]"
1 25 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 CYS 2.743 0.270 1 0 "[ . 1 . 2]"
1 27 LYS 0.572 0.147 16 0 "[ . 1 . 2]"
1 28 CYS 1.623 0.119 16 0 "[ . 1 . 2]"
1 29 ASN 1.047 0.161 20 0 "[ . 1 . 2]"
1 30 ILE 20.089 0.671 10 14 "[* **. **-+ *** ****]"
1 31 GLY 2.135 0.087 9 0 "[ . 1 . 2]"
1 32 LYS 1.934 0.087 9 0 "[ . 1 . 2]"
1 33 LYS 0.643 0.151 16 0 "[ . 1 . 2]"
1 34 ASP 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 2 SER H 1 2 SER HB2 3.000 . 3.500 2.757 2.323 3.279 . 0 0 "[ . 1 . 2]" 1
2 1 2 SER HA 1 2 SER HB3 3.000 . 3.500 2.872 2.475 3.029 . 0 0 "[ . 1 . 2]" 1
3 1 2 SER HA 1 3 VAL H 2.500 . 3.000 2.630 2.182 3.076 0.076 14 0 "[ . 1 . 2]" 1
4 1 2 SER HB3 1 3 VAL H 3.000 . 3.700 3.052 2.230 3.842 0.142 16 0 "[ . 1 . 2]" 1
5 1 2 SER HA 1 3 VAL QG 4.000 2.300 5.000 3.471 3.070 3.720 . 0 0 "[ . 1 . 2]" 1
6 1 2 SER HB3 1 3 VAL HA 4.000 2.300 5.000 4.924 4.568 5.075 0.075 12 0 "[ . 1 . 2]" 1
7 1 3 VAL H 1 3 VAL HA 3.000 . 3.500 2.828 2.667 2.952 . 0 0 "[ . 1 . 2]" 1
8 1 3 VAL H 1 3 VAL HB 3.000 . 3.500 3.492 3.048 3.612 0.112 8 0 "[ . 1 . 2]" 1
9 1 3 VAL H 1 3 VAL QG 4.000 2.300 5.000 1.779 1.683 1.880 0.617 19 15 "[* **.****- ***. **+*]" 1
10 1 3 VAL HA 1 3 VAL HB 3.000 . 3.500 2.652 2.482 2.942 . 0 0 "[ . 1 . 2]" 1
11 1 3 VAL HA 1 3 VAL QG 4.000 2.300 5.000 2.142 1.899 2.300 0.401 12 0 "[ . 1 . 2]" 1
12 1 3 VAL HB 1 4 GLY H 3.000 . 3.500 3.318 2.315 3.580 0.080 14 0 "[ . 1 . 2]" 1
13 1 3 VAL QG 1 4 GLY H 4.000 2.300 5.000 2.641 1.700 3.570 0.600 18 2 "[ . - 1 . + 2]" 1
14 1 4 GLY H 1 4 GLY QA 2.500 . 2.700 2.200 2.191 2.208 . 0 0 "[ . 1 . 2]" 1
15 1 4 GLY QA 1 5 CYS H 3.000 . 3.500 2.686 2.560 2.780 . 0 0 "[ . 1 . 2]" 1
16 1 4 GLY H 1 5 CYS H 3.000 . 3.500 3.074 2.855 3.382 . 0 0 "[ . 1 . 2]" 1
17 1 4 GLY H 1 7 GLU H 4.000 2.300 5.000 4.698 4.518 4.891 . 0 0 "[ . 1 . 2]" 1
18 1 4 GLY QA 1 5 CYS HA 4.000 2.300 5.000 4.044 4.013 4.084 . 0 0 "[ . 1 . 2]" 1
19 1 4 GLY QA 1 8 CYS QB 4.000 2.300 5.200 3.895 3.771 3.961 . 0 0 "[ . 1 . 2]" 1
20 1 4 GLY QA 1 9 PRO HD2 4.500 3.000 6.000 5.152 4.986 5.288 . 0 0 "[ . 1 . 2]" 1
21 1 5 CYS H 1 5 CYS HA 2.500 . 2.700 2.779 2.749 2.812 0.112 16 0 "[ . 1 . 2]" 1
22 1 5 CYS H 1 5 CYS HB3 3.000 . 3.500 3.527 3.319 3.588 0.088 19 0 "[ . 1 . 2]" 1
23 1 5 CYS H 1 6 ALA MB 4.000 2.300 5.500 4.433 4.270 4.541 . 0 0 "[ . 1 . 2]" 1
24 1 5 CYS H 1 6 ALA H 3.000 . 3.500 2.753 2.638 2.840 . 0 0 "[ . 1 . 2]" 1
25 1 5 CYS HA 1 6 ALA H 4.000 2.300 5.000 3.442 3.316 3.491 . 0 0 "[ . 1 . 2]" 1
26 1 5 CYS HB3 1 6 ALA H 3.000 . 4.000 4.005 3.629 4.192 0.192 8 0 "[ . 1 . 2]" 1
27 1 5 CYS HB3 1 7 GLU H 4.500 3.000 6.000 5.936 5.604 6.051 0.051 8 0 "[ . 1 . 2]" 1
28 1 5 CYS H 1 8 CYS H 4.000 2.300 5.000 4.464 4.390 4.512 . 0 0 "[ . 1 . 2]" 1
29 1 5 CYS HB3 1 6 ALA HA 4.000 2.300 5.200 4.649 4.240 4.963 . 0 0 "[ . 1 . 2]" 1
30 1 5 CYS HA 1 8 CYS H 4.000 2.300 5.200 3.598 3.435 3.661 . 0 0 "[ . 1 . 2]" 1
31 1 5 CYS HA 1 8 CYS HA 4.000 2.300 5.000 5.118 4.861 5.195 0.195 13 0 "[ . 1 . 2]" 1
32 1 5 CYS HA 1 8 CYS HB3 3.000 . 3.500 3.442 3.191 3.527 0.027 6 0 "[ . 1 . 2]" 1
33 1 5 CYS HA 1 26 CYS HB3 4.000 2.300 5.000 3.380 2.840 4.118 . 0 0 "[ . 1 . 2]" 1
34 1 6 ALA H 1 6 ALA HA 2.500 . 3.000 2.935 2.925 2.955 . 0 0 "[ . 1 . 2]" 1
35 1 6 ALA H 1 6 ALA MB 4.000 2.300 5.000 2.259 2.123 2.336 0.177 20 0 "[ . 1 . 2]" 1
36 1 6 ALA H 1 7 GLU H 3.000 . 3.500 2.237 2.085 2.319 . 0 0 "[ . 1 . 2]" 1
37 1 6 ALA HA 1 7 GLU H 3.000 . 3.500 3.526 3.518 3.533 0.033 11 0 "[ . 1 . 2]" 1
38 1 6 ALA MB 1 7 GLU H 3.000 . 3.500 2.447 2.299 2.625 . 0 0 "[ . 1 . 2]" 1
39 1 6 ALA MB 1 8 CYS H 4.000 2.300 5.500 4.347 4.296 4.472 . 0 0 "[ . 1 . 2]" 1
40 1 6 ALA MB 1 7 GLU HA 4.000 2.300 5.000 3.809 3.710 3.875 . 0 0 "[ . 1 . 2]" 1
41 1 6 ALA HA 1 9 PRO HB3 4.500 3.000 6.000 5.355 5.132 5.500 . 0 0 "[ . 1 . 2]" 1
42 1 6 ALA HA 1 9 PRO HD2 4.000 2.300 5.000 3.049 2.957 3.193 . 0 0 "[ . 1 . 2]" 1
43 1 7 GLU H 1 7 GLU HA 3.000 . 3.500 2.860 2.842 2.880 . 0 0 "[ . 1 . 2]" 1
44 1 7 GLU H 1 7 GLU HB2 2.500 . 2.700 2.465 2.127 2.694 . 0 0 "[ . 1 . 2]" 1
45 1 7 GLU H 1 7 GLU QG 3.000 . 3.500 2.719 2.017 3.139 . 0 0 "[ . 1 . 2]" 1
46 1 7 GLU HA 1 7 GLU QB 2.500 . 2.700 2.378 2.279 2.521 . 0 0 "[ . 1 . 2]" 1
47 1 7 GLU HA 1 7 GLU QG 2.500 . 2.900 2.306 2.063 2.483 . 0 0 "[ . 1 . 2]" 1
48 1 7 GLU H 1 8 CYS H 3.000 . 3.500 2.498 2.412 2.560 . 0 0 "[ . 1 . 2]" 1
49 1 7 GLU H 1 8 CYS HB3 4.500 3.000 6.000 5.632 5.479 5.778 . 0 0 "[ . 1 . 2]" 1
50 1 7 GLU HA 1 8 CYS H 3.000 . 3.500 3.516 3.492 3.537 0.037 15 0 "[ . 1 . 2]" 1
51 1 7 GLU HB2 1 8 CYS H 3.000 . 3.500 2.709 2.597 2.990 . 0 0 "[ . 1 . 2]" 1
52 1 7 GLU HB3 1 8 CYS HA 4.500 3.000 6.000 4.518 4.050 4.883 . 0 0 "[ . 1 . 2]" 1
53 1 7 GLU HA 1 9 PRO QD 4.000 2.300 5.000 3.852 3.626 3.979 . 0 0 "[ . 1 . 2]" 1
54 1 8 CYS H 1 8 CYS HA 2.500 . 2.700 2.731 2.706 2.752 0.052 13 0 "[ . 1 . 2]" 1
55 1 8 CYS H 1 8 CYS HB3 3.000 . 3.500 3.359 3.246 3.485 . 0 0 "[ . 1 . 2]" 1
56 1 8 CYS H 1 8 CYS HB2 2.500 . 2.700 2.110 2.084 2.175 . 0 0 "[ . 1 . 2]" 1
57 1 8 CYS HA 1 8 CYS HB3 2.500 . 3.000 2.836 2.764 2.898 . 0 0 "[ . 1 . 2]" 1
58 1 8 CYS HA 1 8 CYS HB2 3.000 . 3.500 2.842 2.773 2.928 . 0 0 "[ . 1 . 2]" 1
59 1 8 CYS H 1 9 PRO QD 3.000 . 3.500 2.311 2.212 2.408 . 0 0 "[ . 1 . 2]" 1
60 1 8 CYS HA 1 11 HIS H 4.000 2.300 5.000 3.511 3.291 3.713 . 0 0 "[ . 1 . 2]" 1
61 1 8 CYS HA 1 9 PRO HD3 4.000 2.300 5.000 4.128 4.043 4.194 . 0 0 "[ . 1 . 2]" 1
62 1 8 CYS HB3 1 9 PRO HD3 2.500 . 2.700 2.126 1.955 2.327 . 0 0 "[ . 1 . 2]" 1
63 1 8 CYS HB2 1 9 PRO QD 3.000 . 3.500 2.365 2.103 2.560 . 0 0 "[ . 1 . 2]" 1
64 1 9 PRO HB3 1 9 PRO QD 3.000 . 3.500 3.027 2.957 3.105 . 0 0 "[ . 1 . 2]" 1
65 1 9 PRO HB2 1 9 PRO QD 4.000 2.300 5.000 3.544 3.530 3.553 . 0 0 "[ . 1 . 2]" 1
66 1 9 PRO HD2 1 10 MET H 4.000 2.300 5.000 2.822 2.585 2.997 . 0 0 "[ . 1 . 2]" 1
67 1 9 PRO HA 1 10 MET H 4.000 2.300 5.000 3.559 3.528 3.577 . 0 0 "[ . 1 . 2]" 1
68 1 9 PRO HB2 1 10 MET H 4.000 2.300 5.000 3.015 2.823 3.251 . 0 0 "[ . 1 . 2]" 1
69 1 9 PRO HG3 1 10 MET H 4.000 2.300 5.000 3.928 3.853 4.037 . 0 0 "[ . 1 . 2]" 1
70 1 9 PRO HA 1 11 HIS H 4.000 2.300 5.000 4.232 3.847 4.511 . 0 0 "[ . 1 . 2]" 1
71 1 9 PRO HD3 1 11 HIS H 4.000 2.300 5.400 5.265 5.175 5.444 0.044 11 0 "[ . 1 . 2]" 1
72 1 9 PRO HA 1 19 PRO QB 4.500 3.000 6.000 3.305 2.522 4.902 0.478 2 0 "[ . 1 . 2]" 1
73 1 10 MET H 1 10 MET HA 3.000 . 3.500 2.823 2.803 2.843 . 0 0 "[ . 1 . 2]" 1
74 1 10 MET H 1 10 MET HB3 3.000 . 3.500 3.546 3.504 3.574 0.074 2 0 "[ . 1 . 2]" 1
75 1 10 MET H 1 10 MET QG 4.000 2.300 5.000 2.604 2.249 3.479 0.051 2 0 "[ . 1 . 2]" 1
76 1 10 MET H 1 10 MET HB2 2.500 . 2.700 2.301 2.191 2.438 . 0 0 "[ . 1 . 2]" 1
77 1 10 MET HA 1 10 MET HB3 3.000 . 3.500 2.591 2.500 2.685 . 0 0 "[ . 1 . 2]" 1
78 1 10 MET HA 1 10 MET HB2 3.000 . 3.500 3.011 2.981 3.029 . 0 0 "[ . 1 . 2]" 1
79 1 10 MET HA 1 10 MET QG 4.000 2.300 5.000 2.280 2.057 2.907 0.243 9 0 "[ . 1 . 2]" 1
80 1 10 MET H 1 11 HIS H 2.500 . 2.700 2.628 2.554 2.692 . 0 0 "[ . 1 . 2]" 1
81 1 10 MET HA 1 11 HIS H 3.000 . 3.500 3.521 3.481 3.554 0.054 12 0 "[ . 1 . 2]" 1
82 1 10 MET HB3 1 11 HIS H 4.000 2.300 5.000 3.515 3.309 3.705 . 0 0 "[ . 1 . 2]" 1
83 1 11 HIS H 1 11 HIS HA 3.000 . 3.500 2.908 2.884 2.953 . 0 0 "[ . 1 . 2]" 1
84 1 11 HIS H 1 11 HIS QB 2.500 . 2.700 2.212 2.139 2.342 . 0 0 "[ . 1 . 2]" 1
85 1 11 HIS HA 1 11 HIS QB 4.000 2.300 5.000 2.502 2.454 2.527 . 0 0 "[ . 1 . 2]" 1
86 1 11 HIS HB3 1 12 CYS H 4.000 2.300 5.000 4.052 3.816 4.272 . 0 0 "[ . 1 . 2]" 1
87 1 12 CYS H 1 12 CYS HA 3.000 . 3.500 2.945 2.939 2.951 . 0 0 "[ . 1 . 2]" 1
88 1 12 CYS H 1 12 CYS HB2 4.000 2.300 5.000 2.440 2.355 2.603 . 0 0 "[ . 1 . 2]" 1
89 1 12 CYS H 1 12 CYS HB3 3.000 . 3.500 3.008 2.731 3.132 . 0 0 "[ . 1 . 2]" 1
90 1 12 CYS HA 1 13 LYS H 2.500 . 3.000 2.224 2.194 2.279 . 0 0 "[ . 1 . 2]" 1
91 1 12 CYS QB 1 13 LYS H 3.000 . 3.700 3.338 3.286 3.446 . 0 0 "[ . 1 . 2]" 1
92 1 12 CYS HB2 1 17 ALA MB 4.500 3.000 6.000 3.765 3.305 4.840 . 0 0 "[ . 1 . 2]" 1
93 1 12 CYS HA 1 28 CYS HA 4.500 3.000 6.000 5.979 5.745 6.119 0.119 16 0 "[ . 1 . 2]" 1
94 1 12 CYS HB2 1 28 CYS HA 4.500 3.000 6.500 5.157 4.992 5.314 . 0 0 "[ . 1 . 2]" 1
95 1 13 LYS H 1 13 LYS HA 3.000 . 3.500 2.930 2.925 2.937 . 0 0 "[ . 1 . 2]" 1
96 1 13 LYS H 1 13 LYS QG 4.000 2.300 5.000 2.911 1.855 4.043 0.445 18 0 "[ . 1 . 2]" 1
97 1 13 LYS H 1 13 LYS QB 3.000 . 3.500 2.459 2.259 2.767 . 0 0 "[ . 1 . 2]" 1
98 1 13 LYS HA 1 14 GLY H 2.500 . 2.700 2.151 2.118 2.181 . 0 0 "[ . 1 . 2]" 1
99 1 13 LYS QB 1 14 GLY H 3.000 . 3.700 2.982 2.908 3.512 . 0 0 "[ . 1 . 2]" 1
100 1 14 GLY QA 1 16 MET H 4.000 2.300 5.000 3.292 3.220 3.350 . 0 0 "[ . 1 . 2]" 1
101 1 15 LYS H 1 15 LYS HB3 4.000 2.300 5.000 3.918 3.693 4.186 . 0 0 "[ . 1 . 2]" 1
102 1 15 LYS HA 1 15 LYS HB3 4.000 2.300 5.000 2.891 2.430 3.030 . 0 0 "[ . 1 . 2]" 1
103 1 15 LYS HB3 1 15 LYS QG 2.500 . 2.700 2.379 2.156 2.532 . 0 0 "[ . 1 . 2]" 1
104 1 15 LYS HA 1 16 MET H 4.000 2.300 5.000 3.452 3.416 3.482 . 0 0 "[ . 1 . 2]" 1
105 1 16 MET H 1 16 MET HA 2.500 . 2.900 2.941 2.932 2.953 0.053 6 0 "[ . 1 . 2]" 1
106 1 16 MET H 1 16 MET HB2 3.000 . 3.500 2.854 2.642 3.329 . 0 0 "[ . 1 . 2]" 1
107 1 16 MET H 1 16 MET QG 3.000 . 3.700 3.024 2.445 3.309 . 0 0 "[ . 1 . 2]" 1
108 1 16 MET H 1 16 MET HB3 4.000 2.300 5.000 3.875 3.765 3.934 . 0 0 "[ . 1 . 2]" 1
109 1 16 MET H 1 17 ALA H 4.000 2.300 5.000 3.822 3.773 3.869 . 0 0 "[ . 1 . 2]" 1
110 1 16 MET HA 1 17 ALA H 2.500 . 3.200 2.255 2.213 2.303 . 0 0 "[ . 1 . 2]" 1
111 1 16 MET HA 1 18 LYS H 4.500 3.000 6.100 5.560 5.340 5.924 . 0 0 "[ . 1 . 2]" 1
112 1 17 ALA H 1 17 ALA MB 3.000 . 3.500 2.570 2.319 2.671 . 0 0 "[ . 1 . 2]" 1
113 1 17 ALA H 1 17 ALA HA 3.000 . 3.500 2.943 2.933 2.964 . 0 0 "[ . 1 . 2]" 1
114 1 17 ALA H 1 18 LYS H 4.000 2.300 5.000 4.079 3.900 4.433 . 0 0 "[ . 1 . 2]" 1
115 1 17 ALA HA 1 18 LYS H 3.000 . 3.600 2.063 2.029 2.151 . 0 0 "[ . 1 . 2]" 1
116 1 17 ALA MB 1 18 LYS H 3.000 . 3.700 3.242 3.053 3.359 . 0 0 "[ . 1 . 2]" 1
117 1 17 ALA HA 1 30 ILE MD 4.500 3.000 6.200 5.164 4.790 5.321 . 0 0 "[ . 1 . 2]" 1
118 1 18 LYS H 1 18 LYS HA 3.000 . 3.500 2.856 2.829 2.891 . 0 0 "[ . 1 . 2]" 1
119 1 18 LYS H 1 18 LYS QB 3.000 . 3.700 3.349 3.080 3.430 . 0 0 "[ . 1 . 2]" 1
120 1 18 LYS HA 1 18 LYS QG 3.000 . 3.700 3.272 3.196 3.416 . 0 0 "[ . 1 . 2]" 1
121 1 18 LYS H 1 19 PRO HD3 4.000 2.300 5.000 3.597 2.872 4.443 . 0 0 "[ . 1 . 2]" 1
122 1 18 LYS HA 1 19 PRO HD3 2.500 . 2.700 2.363 2.096 2.767 0.067 14 0 "[ . 1 . 2]" 1
123 1 19 PRO HA 1 19 PRO HB3 2.500 . 2.700 2.306 2.272 2.326 . 0 0 "[ . 1 . 2]" 1
124 1 19 PRO HA 1 19 PRO QG 3.000 . 4.000 3.506 3.489 3.518 . 0 0 "[ . 1 . 2]" 1
125 1 19 PRO HA 1 19 PRO QD 4.000 2.300 5.000 3.435 3.306 3.510 . 0 0 "[ . 1 . 2]" 1
126 1 19 PRO QB 1 19 PRO HD3 4.000 2.300 5.000 2.969 2.845 3.169 . 0 0 "[ . 1 . 2]" 1
127 1 19 PRO HD3 1 19 PRO QG 2.500 . 2.700 2.237 2.207 2.270 . 0 0 "[ . 1 . 2]" 1
128 1 19 PRO HG3 1 20 THR H 4.500 3.000 6.000 5.592 5.165 5.804 . 0 0 "[ . 1 . 2]" 1
129 1 19 PRO HA 1 20 THR H 2.500 . 2.700 2.177 2.125 2.287 . 0 0 "[ . 1 . 2]" 1
130 1 19 PRO QB 1 20 THR H 4.000 2.300 5.000 3.260 2.672 3.655 . 0 0 "[ . 1 . 2]" 1
131 1 19 PRO HA 1 33 LYS HA 4.500 3.000 6.500 5.323 4.677 6.072 . 0 0 "[ . 1 . 2]" 1
132 1 19 PRO HG3 1 34 ASP QB 4.500 3.000 6.000 4.584 3.935 5.017 . 0 0 "[ . 1 . 2]" 1
133 1 20 THR H 1 20 THR HA 3.000 . 3.500 2.944 2.865 2.968 . 0 0 "[ . 1 . 2]" 1
134 1 20 THR H 1 20 THR HB 4.000 2.300 5.000 3.653 2.994 3.967 . 0 0 "[ . 1 . 2]" 1
135 1 20 THR H 1 20 THR HG1 3.000 . 3.500 2.369 1.983 3.320 . 0 0 "[ . 1 . 2]" 1
136 1 20 THR HA 1 20 THR HB 2.500 . 3.000 2.536 2.296 3.011 0.011 8 0 "[ . 1 . 2]" 1
137 1 20 THR HA 1 20 THR HG1 3.000 . 3.500 3.314 2.394 3.554 0.054 16 0 "[ . 1 . 2]" 1
138 1 20 THR HB 1 20 THR HG1 2.500 . 2.900 2.786 2.462 2.849 . 0 0 "[ . 1 . 2]" 1
139 1 20 THR HA 1 21 CYS H 2.500 . 2.700 2.157 2.107 2.291 . 0 0 "[ . 1 . 2]" 1
140 1 20 THR HB 1 21 CYS H 3.000 . 3.500 3.534 3.254 3.810 0.310 2 0 "[ . 1 . 2]" 1
141 1 20 THR HG1 1 21 CYS H 4.000 2.300 5.000 4.640 3.951 5.046 0.046 14 0 "[ . 1 . 2]" 1
142 1 20 THR HA 1 21 CYS HB2 4.500 3.000 6.000 4.373 4.016 5.116 . 0 0 "[ . 1 . 2]" 1
143 1 20 THR HB 1 29 ASN HA 4.500 3.000 6.500 6.435 5.666 6.661 0.161 20 0 "[ . 1 . 2]" 1
144 1 20 THR HB 1 33 LYS HA 4.500 3.000 6.000 5.673 4.986 6.137 0.137 14 0 "[ . 1 . 2]" 1
145 1 21 CYS H 1 21 CYS HA 3.000 . 3.500 2.961 2.944 2.973 . 0 0 "[ . 1 . 2]" 1
146 1 21 CYS H 1 21 CYS HB3 3.000 . 3.700 3.593 3.498 3.765 0.065 16 0 "[ . 1 . 2]" 1
147 1 21 CYS H 1 21 CYS HB2 4.000 2.300 5.200 2.586 2.389 3.099 . 0 0 "[ . 1 . 2]" 1
148 1 21 CYS HA 1 21 CYS HB3 3.000 . 3.500 2.640 2.254 2.766 . 0 0 "[ . 1 . 2]" 1
149 1 21 CYS HA 1 21 CYS HB2 2.500 . 2.900 2.947 2.922 2.993 0.093 16 0 "[ . 1 . 2]" 1
150 1 21 CYS HA 1 22 GLU H 3.000 . 3.500 2.150 2.073 2.226 . 0 0 "[ . 1 . 2]" 1
151 1 21 CYS HA 1 25 VAL H 4.000 2.300 5.200 4.611 4.373 4.871 . 0 0 "[ . 1 . 2]" 1
152 1 21 CYS HA 1 27 LYS H 3.000 . 3.600 3.417 3.153 3.747 0.147 16 0 "[ . 1 . 2]" 1
153 1 21 CYS HA 1 26 CYS HA 3.000 . 3.500 2.056 1.845 2.389 . 0 0 "[ . 1 . 2]" 1
154 1 22 GLU H 1 22 GLU HA 3.000 . 3.500 2.911 2.893 2.935 . 0 0 "[ . 1 . 2]" 1
155 1 22 GLU H 1 22 GLU HB3 3.000 . 3.500 3.540 3.444 3.684 0.184 18 0 "[ . 1 . 2]" 1
156 1 22 GLU H 1 22 GLU QG 3.000 . 3.500 2.034 1.874 2.552 . 0 0 "[ . 1 . 2]" 1
157 1 22 GLU H 1 22 GLU HB2 4.000 2.300 5.000 3.707 3.591 3.840 . 0 0 "[ . 1 . 2]" 1
158 1 22 GLU HA 1 22 GLU HB2 3.000 . 3.500 2.638 2.530 2.747 . 0 0 "[ . 1 . 2]" 1
159 1 22 GLU HA 1 22 GLU QG 4.000 2.300 5.000 3.359 3.248 3.445 . 0 0 "[ . 1 . 2]" 1
160 1 22 GLU HA 1 23 ASN H 3.000 . 4.000 2.092 2.055 2.137 . 0 0 "[ . 1 . 2]" 1
161 1 22 GLU H 1 23 ASN H 3.000 . 3.700 4.075 3.913 4.181 0.481 8 0 "[ . 1 . 2]" 1
162 1 22 GLU HA 1 24 GLU H 4.000 2.300 5.000 4.009 3.445 4.267 . 0 0 "[ . 1 . 2]" 1
163 1 22 GLU H 1 24 GLU H 4.000 2.300 5.000 4.121 3.827 4.327 . 0 0 "[ . 1 . 2]" 1
164 1 22 GLU H 1 25 VAL H 3.000 . 3.500 3.009 2.710 3.235 . 0 0 "[ . 1 . 2]" 1
165 1 22 GLU H 1 25 VAL MG1 4.000 2.300 5.000 3.980 3.689 4.152 . 0 0 "[ . 1 . 2]" 1
166 1 22 GLU H 1 26 CYS HA 3.000 . 3.600 3.362 3.053 3.618 0.018 19 0 "[ . 1 . 2]" 1
167 1 23 ASN H 1 23 ASN HA 2.500 . 2.700 2.305 2.279 2.321 . 0 0 "[ . 1 . 2]" 1
168 1 23 ASN H 1 23 ASN HB2 4.000 2.300 5.000 3.970 3.711 4.087 . 0 0 "[ . 1 . 2]" 1
169 1 23 ASN H 1 23 ASN HB3 3.000 . 3.500 3.102 2.848 3.498 . 0 0 "[ . 1 . 2]" 1
170 1 23 ASN H 1 24 GLU H 4.000 2.300 5.000 2.932 2.600 3.074 . 0 0 "[ . 1 . 2]" 1
171 1 23 ASN HA 1 24 GLU H 3.000 . 3.500 2.643 2.593 2.801 . 0 0 "[ . 1 . 2]" 1
172 1 23 ASN HA 1 25 VAL H 4.000 2.300 5.000 4.103 4.050 4.168 . 0 0 "[ . 1 . 2]" 1
173 1 23 ASN HB3 1 24 GLU H 4.000 2.300 5.000 4.621 4.546 4.661 . 0 0 "[ . 1 . 2]" 1
174 1 23 ASN HB3 1 24 GLU HA 4.500 3.000 6.500 6.566 6.513 6.596 0.096 10 0 "[ . 1 . 2]" 1
175 1 23 ASN HB2 1 24 GLU H 4.000 2.300 5.000 4.411 4.317 4.582 . 0 0 "[ . 1 . 2]" 1
176 1 24 GLU H 1 24 GLU HA 2.500 . 2.700 2.276 2.259 2.287 . 0 0 "[ . 1 . 2]" 1
177 1 24 GLU H 1 24 GLU QB 3.000 . 3.800 3.350 3.160 3.471 . 0 0 "[ . 1 . 2]" 1
178 1 24 GLU HA 1 25 VAL H 3.000 . 3.500 3.276 3.212 3.326 . 0 0 "[ . 1 . 2]" 1
179 1 25 VAL H 1 25 VAL HA 3.000 . 3.500 2.952 2.945 2.957 . 0 0 "[ . 1 . 2]" 1
180 1 25 VAL H 1 25 VAL HB 3.000 . 3.500 2.463 2.391 2.548 . 0 0 "[ . 1 . 2]" 1
181 1 25 VAL HA 1 25 VAL HB 3.000 . 3.500 3.031 3.025 3.036 . 0 0 "[ . 1 . 2]" 1
182 1 25 VAL HA 1 25 VAL QG 3.000 . 3.500 2.084 2.015 2.142 . 0 0 "[ . 1 . 2]" 1
183 1 25 VAL HA 1 26 CYS H 3.000 . 3.500 2.183 2.153 2.253 . 0 0 "[ . 1 . 2]" 1
184 1 25 VAL HA 1 26 CYS HB3 4.500 3.000 6.000 4.266 4.115 4.410 . 0 0 "[ . 1 . 2]" 1
185 1 26 CYS H 1 26 CYS HA 3.000 . 3.500 2.930 2.882 2.948 . 0 0 "[ . 1 . 2]" 1
186 1 26 CYS H 1 26 CYS HB3 2.500 . 2.900 2.460 2.286 2.842 . 0 0 "[ . 1 . 2]" 1
187 1 26 CYS H 1 26 CYS HB2 3.000 . 3.500 3.636 3.555 3.770 0.270 1 0 "[ . 1 . 2]" 1
188 1 26 CYS HA 1 26 CYS HB3 2.500 . 3.000 2.692 2.569 2.784 . 0 0 "[ . 1 . 2]" 1
189 1 26 CYS HA 1 26 CYS HB2 3.000 . 3.500 2.268 2.228 2.320 . 0 0 "[ . 1 . 2]" 1
190 1 26 CYS HA 1 27 LYS H 2.500 . 2.700 2.191 2.142 2.254 . 0 0 "[ . 1 . 2]" 1
191 1 26 CYS QB 1 27 LYS H 4.000 2.300 5.000 3.089 2.659 3.387 . 0 0 "[ . 1 . 2]" 1
192 1 27 LYS H 1 27 LYS HA 3.000 . 3.500 2.927 2.907 2.947 . 0 0 "[ . 1 . 2]" 1
193 1 27 LYS H 1 27 LYS QB 3.000 . 3.500 3.007 2.730 3.170 . 0 0 "[ . 1 . 2]" 1
194 1 27 LYS H 1 27 LYS QG 3.000 . 3.500 2.804 2.394 3.287 . 0 0 "[ . 1 . 2]" 1
195 1 27 LYS H 1 27 LYS HB3 4.000 2.300 5.000 3.969 3.866 4.027 . 0 0 "[ . 1 . 2]" 1
196 1 27 LYS HA 1 27 LYS HB2 3.000 . 3.500 2.990 2.940 3.032 . 0 0 "[ . 1 . 2]" 1
197 1 27 LYS HA 1 27 LYS QG 4.000 2.300 5.000 2.664 2.225 2.911 0.075 15 0 "[ . 1 . 2]" 1
198 1 27 LYS HB3 1 27 LYS QG 2.500 . 2.700 2.281 2.171 2.540 . 0 0 "[ . 1 . 2]" 1
199 1 27 LYS HA 1 28 CYS H 4.000 2.300 5.000 2.330 2.204 2.408 0.096 5 0 "[ . 1 . 2]" 1
200 1 27 LYS QB 1 29 ASN QB 4.000 2.300 5.000 3.518 2.938 4.133 . 0 0 "[ . 1 . 2]" 1
201 1 28 CYS H 1 28 CYS HA 2.500 . 2.900 2.942 2.913 2.959 0.059 8 0 "[ . 1 . 2]" 1
202 1 28 CYS HA 1 29 ASN H 2.500 . 2.700 2.272 2.193 2.380 . 0 0 "[ . 1 . 2]" 1
203 1 29 ASN H 1 29 ASN QB 4.000 2.300 5.000 2.790 2.401 3.164 . 0 0 "[ . 1 . 2]" 1
204 1 29 ASN HA 1 30 ILE H 2.500 . 2.700 2.166 2.131 2.221 . 0 0 "[ . 1 . 2]" 1
205 1 29 ASN HB3 1 30 ILE H 4.500 3.000 6.000 3.482 2.972 4.236 0.028 1 0 "[ . 1 . 2]" 1
206 1 30 ILE H 1 30 ILE HA 3.000 . 3.500 2.868 2.802 2.898 . 0 0 "[ . 1 . 2]" 1
207 1 30 ILE H 1 30 ILE HB 3.000 . 3.800 3.412 3.388 3.436 . 0 0 "[ . 1 . 2]" 1
208 1 30 ILE H 1 30 ILE QG 4.000 2.300 5.000 1.803 1.759 1.845 0.541 3 8 "[ +*. * * -** * 2]" 1
209 1 30 ILE H 1 30 ILE MD 4.000 2.300 5.000 1.795 1.629 1.891 0.671 10 8 "[* . * -+ * . * **]" 1
210 1 30 ILE HA 1 30 ILE HB 4.000 2.300 5.000 2.761 2.735 2.772 . 0 0 "[ . 1 . 2]" 1
211 1 30 ILE HA 1 31 GLY H 3.000 . 3.500 2.136 2.069 2.183 . 0 0 "[ . 1 . 2]" 1
212 1 31 GLY H 1 31 GLY HA3 2.500 . 2.900 2.955 2.950 2.960 0.060 14 0 "[ . 1 . 2]" 1
213 1 31 GLY H 1 31 GLY HA2 3.000 . 3.500 2.447 2.412 2.467 . 0 0 "[ . 1 . 2]" 1
214 1 31 GLY H 1 32 LYS H 3.000 . 3.500 2.498 2.432 2.596 . 0 0 "[ . 1 . 2]" 1
215 1 31 GLY HA3 1 32 LYS H 2.500 . 3.000 3.052 3.006 3.087 0.087 9 0 "[ . 1 . 2]" 1
216 1 31 GLY HA2 1 32 LYS H 3.000 . 3.500 3.450 3.424 3.480 . 0 0 "[ . 1 . 2]" 1
217 1 32 LYS H 1 32 LYS HA 2.500 . 2.900 2.945 2.920 2.958 0.058 8 0 "[ . 1 . 2]" 1
218 1 32 LYS H 1 32 LYS HB2 3.000 . 3.500 2.998 2.368 3.498 . 0 0 "[ . 1 . 2]" 1
219 1 33 LYS H 1 33 LYS HA 3.000 . 3.500 2.949 2.898 2.966 . 0 0 "[ . 1 . 2]" 1
220 1 33 LYS H 1 33 LYS QB 4.000 2.300 5.000 2.593 2.322 2.983 . 0 0 "[ . 1 . 2]" 1
221 1 33 LYS HA 1 33 LYS QG 4.000 2.300 5.000 2.710 2.149 3.415 0.151 16 0 "[ . 1 . 2]" 1
222 1 34 ASP HA 1 34 ASP QB 2.500 . 2.700 2.427 2.173 2.548 . 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 16
_Distance_constraint_stats_list.Viol_count 144
_Distance_constraint_stats_list.Viol_total 192.780
_Distance_constraint_stats_list.Viol_max 0.293
_Distance_constraint_stats_list.Viol_rms 0.0451
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0301
_Distance_constraint_stats_list.Viol_average_violations_only 0.0669
_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 VAL 1.377 0.177 16 0 "[ . 1 . 2]"
1 4 GLY 2.382 0.125 16 0 "[ . 1 . 2]"
1 6 ALA 2.995 0.137 15 0 "[ . 1 . 2]"
1 7 GLU 2.217 0.177 16 0 "[ . 1 . 2]"
1 8 CYS 2.382 0.125 16 0 "[ . 1 . 2]"
1 10 MET 2.995 0.137 15 0 "[ . 1 . 2]"
1 11 HIS 0.840 0.082 6 0 "[ . 1 . 2]"
1 13 LYS 0.108 0.064 17 0 "[ . 1 . 2]"
1 16 MET 0.108 0.064 17 0 "[ . 1 . 2]"
1 18 LYS 1.834 0.293 17 0 "[ . 1 . 2]"
1 20 THR 0.072 0.050 14 0 "[ . 1 . 2]"
1 22 GLU 0.031 0.031 11 0 "[ . 1 . 2]"
1 25 VAL 0.031 0.031 11 0 "[ . 1 . 2]"
1 27 LYS 0.072 0.050 14 0 "[ . 1 . 2]"
1 29 ASN 1.834 0.293 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 VAL O 1 7 GLU H 1.800 . 2.300 2.291 1.778 2.477 0.177 16 0 "[ . 1 . 2]" 2
2 1 3 VAL O 1 7 GLU N 2.800 2.400 3.300 3.207 2.745 3.382 0.082 16 0 "[ . 1 . 2]" 2
3 1 4 GLY O 1 8 CYS H 1.800 . 2.300 1.416 1.375 1.447 0.125 16 0 "[ . 1 . 2]" 2
4 1 4 GLY O 1 8 CYS N 2.800 2.400 3.300 2.365 2.321 2.399 0.079 16 0 "[ . 1 . 2]" 2
5 1 6 ALA O 1 10 MET H 1.800 . 2.300 2.403 2.351 2.437 0.137 15 0 "[ . 1 . 2]" 2
6 1 6 ALA O 1 10 MET N 2.800 2.400 3.300 3.346 3.288 3.393 0.093 16 0 "[ . 1 . 2]" 2
7 1 7 GLU O 1 11 HIS H 1.800 . 2.300 1.570 1.427 2.075 0.073 1 0 "[ . 1 . 2]" 2
8 1 7 GLU O 1 11 HIS N 2.800 2.400 3.300 2.447 2.318 2.801 0.082 6 0 "[ . 1 . 2]" 2
9 1 13 LYS O 1 16 MET H 1.800 . 2.300 2.184 2.049 2.364 0.064 17 0 "[ . 1 . 2]" 2
10 1 13 LYS O 1 16 MET N 2.800 2.400 3.300 3.090 2.937 3.307 0.007 17 0 "[ . 1 . 2]" 2
11 1 22 GLU O 1 25 VAL H 1.800 . 2.300 1.724 1.515 2.331 0.031 11 0 "[ . 1 . 2]" 2
12 1 22 GLU O 1 25 VAL N 2.800 2.400 3.300 2.617 2.435 3.202 . 0 0 "[ . 1 . 2]" 2
13 1 20 THR O 1 27 LYS H 1.800 . 2.300 1.578 1.450 1.782 0.050 14 0 "[ . 1 . 2]" 2
14 1 20 THR O 1 27 LYS N 2.800 2.400 3.300 2.513 2.378 2.733 0.022 14 0 "[ . 1 . 2]" 2
15 1 18 LYS O 1 29 ASN H 1.800 . 2.300 2.391 2.286 2.593 0.293 17 0 "[ . 1 . 2]" 2
16 1 18 LYS O 1 29 ASN N 2.800 2.400 3.300 2.912 2.601 3.281 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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