NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
570439 |
2m8e   |
19249 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m8e
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 304
_Distance_constraint_stats_list.Viol_count 79
_Distance_constraint_stats_list.Viol_total 101.370
_Distance_constraint_stats_list.Viol_max 1.279
_Distance_constraint_stats_list.Viol_rms 0.0238
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0017
_Distance_constraint_stats_list.Viol_average_violations_only 0.0917
_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 3 MET 0.000 0.000 . 0 "[ . 1 ]"
1 4 GLY 0.000 0.000 . 0 "[ . 1 ]"
1 5 LYS 0.000 0.000 . 0 "[ . 1 ]"
1 6 SER 0.000 0.000 . 0 "[ . 1 ]"
1 7 LYS 0.000 0.000 . 0 "[ . 1 ]"
1 8 GLU 0.000 0.000 . 0 "[ . 1 ]"
1 9 ILE 0.000 0.000 . 0 "[ . 1 ]"
1 10 SER 0.007 0.007 10 0 "[ . 1 ]"
1 11 GLN 0.007 0.007 10 0 "[ . 1 ]"
1 12 ASP 0.000 0.000 . 0 "[ . 1 ]"
1 13 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 14 ARG 0.000 0.000 . 0 "[ . 1 ]"
1 15 LYS 0.206 0.195 11 0 "[ . 1 ]"
1 16 LYS 0.155 0.084 10 0 "[ . 1 ]"
1 17 ILE 0.155 0.084 10 0 "[ . 1 ]"
1 18 VAL 0.195 0.195 11 0 "[ . 1 ]"
1 19 ASP 0.011 0.011 7 0 "[ . 1 ]"
1 20 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 21 HIS 2.328 0.331 6 0 "[ . 1 ]"
1 22 LYS 1.437 0.331 6 0 "[ . 1 ]"
1 23 SER 0.048 0.048 10 0 "[ . 1 ]"
1 24 GLY 0.126 0.053 8 0 "[ . 1 ]"
1 25 SER 0.000 0.000 . 0 "[ . 1 ]"
1 26 SER 0.000 0.000 . 0 "[ . 1 ]"
1 27 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 28 GLY 0.000 0.000 . 0 "[ . 1 ]"
1 29 ALA 0.000 0.000 . 0 "[ . 1 ]"
1 30 ILE 0.169 0.124 7 0 "[ . 1 ]"
1 31 SER 0.000 0.000 . 0 "[ . 1 ]"
1 32 LYS 0.000 0.000 . 0 "[ . 1 ]"
1 33 ARG 0.040 0.023 6 0 "[ . 1 ]"
1 34 LEU 0.588 0.216 11 0 "[ . 1 ]"
1 35 LYS 0.116 0.038 4 0 "[ . 1 ]"
1 36 VAL 0.488 0.216 11 0 "[ . 1 ]"
1 37 PRO 0.228 0.138 9 0 "[ . 1 ]"
1 38 ARG 0.000 0.000 . 0 "[ . 1 ]"
1 39 SER 0.000 0.000 . 0 "[ . 1 ]"
1 40 SER 0.281 0.138 9 0 "[ . 1 ]"
1 41 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 42 GLN 1.434 0.188 1 0 "[ . 1 ]"
1 43 THR 0.053 0.032 1 0 "[ . 1 ]"
1 44 ILE 0.084 0.084 2 0 "[ . 1 ]"
1 45 VAL 1.898 0.188 1 0 "[ . 1 ]"
1 46 ARG 0.000 0.000 . 0 "[ . 1 ]"
1 47 LYS 0.000 0.000 . 0 "[ . 1 ]"
1 48 TYR 0.496 0.100 5 0 "[ . 1 ]"
1 49 LYS 0.000 0.000 . 0 "[ . 1 ]"
1 50 HIS 0.000 0.000 . 0 "[ . 1 ]"
1 51 HIS 1.944 1.279 1 1 "[+ . 1 ]"
1 52 GLY 0.000 0.000 . 0 "[ . 1 ]"
1 53 THR 0.000 0.000 . 0 "[ . 1 ]"
1 54 THR 1.548 1.279 1 1 "[+ . 1 ]"
1 55 GLN 0.397 0.156 1 0 "[ . 1 ]"
1 56 HIS 0.000 0.000 . 0 "[ . 1 ]"
1 57 HIS 0.000 0.000 . 0 "[ . 1 ]"
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 MET H 1 3 MET QB 3.600 . 4.600 2.548 2.315 3.371 . 0 0 "[ . 1 ]" 1
2 1 3 MET H 1 3 MET QG 3.600 . 4.600 2.941 2.118 4.109 . 0 0 "[ . 1 ]" 1
3 1 3 MET HA 1 4 GLY H 3.600 . 4.600 2.915 2.102 3.570 . 0 0 "[ . 1 ]" 1
4 1 5 LYS H 1 5 LYS QB 3.600 . 5.600 2.700 2.301 3.363 . 0 0 "[ . 1 ]" 1
5 1 5 LYS H 1 5 LYS QG 3.600 . 5.600 3.270 2.143 4.351 . 0 0 "[ . 1 ]" 1
6 1 4 GLY QA 1 5 LYS H 3.600 . 4.600 2.402 2.081 2.844 . 0 0 "[ . 1 ]" 1
7 1 5 LYS QB 1 6 SER H 3.600 . 5.600 3.011 2.215 3.955 . 0 0 "[ . 1 ]" 1
8 1 6 SER H 1 7 LYS H 3.600 . 4.600 3.488 2.291 4.355 . 0 0 "[ . 1 ]" 1
9 1 6 SER HA 1 7 LYS H 3.600 . 4.600 2.672 2.128 3.541 . 0 0 "[ . 1 ]" 1
10 1 7 LYS H 1 8 GLU H 3.600 . 4.600 3.506 1.960 4.518 . 0 0 "[ . 1 ]" 1
11 1 7 LYS H 1 7 LYS QB 3.600 . 5.600 2.696 2.253 3.142 . 0 0 "[ . 1 ]" 1
12 1 7 LYS H 1 7 LYS QG 3.600 . 5.600 3.411 1.825 4.387 . 0 0 "[ . 1 ]" 1
13 1 8 GLU H 1 8 GLU QB 3.600 . 5.600 2.682 2.236 3.386 . 0 0 "[ . 1 ]" 1
14 1 8 GLU H 1 8 GLU QG 3.600 . 5.600 3.112 1.919 4.173 . 0 0 "[ . 1 ]" 1
15 1 9 ILE H 1 9 ILE HB 3.600 . 5.600 2.912 2.479 3.691 . 0 0 "[ . 1 ]" 1
16 1 10 SER H 1 10 SER QB 3.600 . 5.600 2.528 2.260 2.875 . 0 0 "[ . 1 ]" 1
17 1 9 ILE HA 1 10 SER H 3.600 . 4.600 2.355 2.113 3.424 . 0 0 "[ . 1 ]" 1
18 1 11 GLN H 1 11 GLN QB 3.600 . 5.600 2.340 2.234 2.507 . 0 0 "[ . 1 ]" 1
19 1 11 GLN H 1 11 GLN QG 3.600 . 5.600 3.345 2.094 4.053 . 0 0 "[ . 1 ]" 1
20 1 10 SER H 1 11 GLN H 3.600 . 4.600 3.482 2.541 4.607 0.007 10 0 "[ . 1 ]" 1
21 1 10 SER HA 1 11 GLN H 3.600 . 4.600 2.830 2.119 3.572 . 0 0 "[ . 1 ]" 1
22 1 11 GLN H 1 11 GLN QE 3.600 . 5.600 4.090 2.360 5.146 . 0 0 "[ . 1 ]" 1
23 1 12 ASP H 1 12 ASP QB 3.600 . 5.600 2.316 2.240 2.508 . 0 0 "[ . 1 ]" 1
24 1 11 GLN H 1 12 ASP H 3.600 . 4.600 2.645 2.398 2.911 . 0 0 "[ . 1 ]" 1
25 1 11 GLN HA 1 12 ASP H 3.600 . 4.600 3.505 3.386 3.566 . 0 0 "[ . 1 ]" 1
26 1 11 GLN QB 1 12 ASP H 3.600 . 5.600 2.621 2.153 3.466 . 0 0 "[ . 1 ]" 1
27 1 13 LEU H 1 13 LEU HB3 3.600 . 5.600 2.632 2.382 3.593 . 0 0 "[ . 1 ]" 1
28 1 13 LEU H 1 13 LEU HB2 3.600 . 5.600 2.458 2.335 2.643 . 0 0 "[ . 1 ]" 1
29 1 13 LEU H 1 13 LEU QD 3.600 . 5.600 3.661 3.045 3.759 . 0 0 "[ . 1 ]" 1
30 1 12 ASP HA 1 13 LEU H 3.600 . 4.600 3.530 3.505 3.564 . 0 0 "[ . 1 ]" 1
31 1 12 ASP QB 1 13 LEU H 3.600 . 5.600 2.494 2.304 2.706 . 0 0 "[ . 1 ]" 1
32 1 13 LEU QD 1 34 LEU QD 3.600 . 5.600 2.606 1.923 4.047 . 0 0 "[ . 1 ]" 1
33 1 14 ARG H 1 14 ARG QB 3.600 . 5.600 2.288 2.202 2.504 . 0 0 "[ . 1 ]" 1
34 1 14 ARG H 1 14 ARG QG 3.600 . 5.600 3.411 2.116 4.016 . 0 0 "[ . 1 ]" 1
35 1 14 ARG H 1 14 ARG QD 3.600 . 5.600 4.234 3.425 4.858 . 0 0 "[ . 1 ]" 1
36 1 13 LEU H 1 14 ARG H 3.600 . 4.600 2.676 2.505 2.852 . 0 0 "[ . 1 ]" 1
37 1 13 LEU HA 1 14 ARG H 3.600 . 4.600 3.533 3.500 3.564 . 0 0 "[ . 1 ]" 1
38 1 11 GLN HA 1 14 ARG H 3.600 . 4.600 3.513 3.035 3.907 . 0 0 "[ . 1 ]" 1
39 1 11 GLN HA 1 14 ARG QB 3.600 . 4.600 2.741 2.258 3.079 . 0 0 "[ . 1 ]" 1
40 1 15 LYS H 1 15 LYS QB 3.600 . 5.600 2.362 2.193 2.649 . 0 0 "[ . 1 ]" 1
41 1 15 LYS H 1 15 LYS QG 3.600 . 5.600 2.879 2.002 4.049 . 0 0 "[ . 1 ]" 1
42 1 14 ARG H 1 15 LYS H 3.600 . 4.600 2.691 2.522 2.819 . 0 0 "[ . 1 ]" 1
43 1 14 ARG HA 1 15 LYS H 3.600 . 4.600 3.534 3.491 3.585 . 0 0 "[ . 1 ]" 1
44 1 12 ASP HA 1 15 LYS H 3.600 . 4.600 3.569 3.335 3.795 . 0 0 "[ . 1 ]" 1
45 1 12 ASP HA 1 15 LYS QB 3.600 . 4.600 3.020 2.379 4.219 . 0 0 "[ . 1 ]" 1
46 1 16 LYS H 1 16 LYS QB 3.600 . 5.600 2.291 2.070 2.454 . 0 0 "[ . 1 ]" 1
47 1 16 LYS H 1 16 LYS QG 3.600 . 5.600 3.386 2.245 4.012 . 0 0 "[ . 1 ]" 1
48 1 16 LYS H 1 16 LYS QD 3.600 . 5.600 4.090 3.369 4.685 . 0 0 "[ . 1 ]" 1
49 1 15 LYS H 1 16 LYS H 3.600 . 4.600 2.545 2.354 2.744 . 0 0 "[ . 1 ]" 1
50 1 15 LYS HA 1 16 LYS H 3.600 . 4.600 3.493 3.445 3.544 . 0 0 "[ . 1 ]" 1
51 1 13 LEU HA 1 16 LYS H 3.600 . 4.600 3.434 2.989 3.712 . 0 0 "[ . 1 ]" 1
52 1 13 LEU HA 1 16 LYS QB 3.600 . 4.600 2.532 2.180 2.978 . 0 0 "[ . 1 ]" 1
53 1 17 ILE H 1 17 ILE HB 3.600 . 4.600 2.521 2.314 2.593 . 0 0 "[ . 1 ]" 1
54 1 17 ILE H 1 17 ILE QG 3.600 . 5.600 3.888 2.184 4.124 . 0 0 "[ . 1 ]" 1
55 1 17 ILE H 1 17 ILE MG 3.600 . 5.600 2.394 2.081 3.770 . 0 0 "[ . 1 ]" 1
56 1 17 ILE H 1 17 ILE MD 3.600 . 5.600 3.983 2.078 4.442 . 0 0 "[ . 1 ]" 1
57 1 16 LYS H 1 17 ILE H 3.600 . 4.600 2.692 2.447 2.828 . 0 0 "[ . 1 ]" 1
58 1 16 LYS HA 1 17 ILE H 3.600 . 4.600 3.563 3.526 3.584 . 0 0 "[ . 1 ]" 1
59 1 14 ARG HA 1 17 ILE H 3.600 . 4.600 3.627 3.211 3.899 . 0 0 "[ . 1 ]" 1
60 1 17 ILE MD 1 41 VAL MG2 3.600 . 6.600 2.971 2.056 4.176 . 0 0 "[ . 1 ]" 1
61 1 17 ILE MD 1 30 ILE MD 3.600 . 5.600 2.399 1.860 3.760 . 0 0 "[ . 1 ]" 1
62 1 13 LEU QD 1 17 ILE MD 3.600 . 5.600 3.689 2.650 5.540 . 0 0 "[ . 1 ]" 1
63 1 17 ILE MD 1 34 LEU QD 3.600 . 5.600 3.987 2.027 5.379 . 0 0 "[ . 1 ]" 1
64 1 14 ARG HA 1 17 ILE HB 3.600 . 4.600 3.911 2.231 4.359 . 0 0 "[ . 1 ]" 1
65 1 16 LYS H 1 17 ILE MG 3.600 . 5.600 4.179 3.765 5.684 0.084 10 0 "[ . 1 ]" 1
66 1 18 VAL H 1 18 VAL HB 3.600 . 5.600 2.576 2.357 3.665 . 0 0 "[ . 1 ]" 1
67 1 18 VAL H 1 18 VAL MG1 3.600 . 5.600 3.657 2.253 3.779 . 0 0 "[ . 1 ]" 1
68 1 18 VAL H 1 18 VAL MG2 3.600 . 5.600 2.196 1.988 2.461 . 0 0 "[ . 1 ]" 1
69 1 17 ILE H 1 18 VAL H 3.600 . 4.600 2.729 2.630 2.926 . 0 0 "[ . 1 ]" 1
70 1 17 ILE HA 1 18 VAL H 3.600 . 4.600 3.517 3.459 3.563 . 0 0 "[ . 1 ]" 1
71 1 15 LYS HA 1 18 VAL H 3.600 . 4.600 3.684 3.256 3.987 . 0 0 "[ . 1 ]" 1
72 1 15 LYS HA 1 18 VAL HB 3.600 . 4.600 3.120 2.468 4.795 0.195 11 0 "[ . 1 ]" 1
73 1 18 VAL MG1 1 48 TYR QD 3.600 . 5.600 3.138 2.692 4.352 . 0 0 "[ . 1 ]" 1
74 1 18 VAL MG1 1 48 TYR QE 3.600 . 5.600 3.061 2.520 3.573 . 0 0 "[ . 1 ]" 1
75 1 18 VAL MG2 1 48 TYR QD 3.600 . 5.600 3.033 2.213 4.368 . 0 0 "[ . 1 ]" 1
76 1 18 VAL MG2 1 48 TYR QE 3.600 . 5.600 3.690 2.815 4.644 . 0 0 "[ . 1 ]" 1
77 1 19 ASP H 1 19 ASP QB 3.600 . 5.600 2.279 2.228 2.529 . 0 0 "[ . 1 ]" 1
78 1 18 VAL H 1 19 ASP H 3.600 . 4.600 2.638 2.382 2.879 . 0 0 "[ . 1 ]" 1
79 1 15 LYS QB 1 19 ASP H 3.600 . 5.600 4.886 4.135 5.611 0.011 7 0 "[ . 1 ]" 1
80 1 18 VAL HA 1 19 ASP H 3.600 . 4.600 3.545 3.488 3.593 . 0 0 "[ . 1 ]" 1
81 1 18 VAL HB 1 19 ASP H 3.600 . 4.600 2.608 2.328 3.821 . 0 0 "[ . 1 ]" 1
82 1 18 VAL MG1 1 19 ASP H 3.600 . 5.600 3.324 2.992 3.967 . 0 0 "[ . 1 ]" 1
83 1 18 VAL MG2 1 19 ASP H 3.600 . 5.600 3.709 2.227 3.903 . 0 0 "[ . 1 ]" 1
84 1 16 LYS HA 1 19 ASP H 3.600 . 4.600 3.513 3.254 3.800 . 0 0 "[ . 1 ]" 1
85 1 16 LYS HA 1 19 ASP QB 3.600 . 4.600 2.835 2.286 4.030 . 0 0 "[ . 1 ]" 1
86 1 20 LEU H 1 20 LEU QB 3.600 . 5.600 2.297 2.172 2.477 . 0 0 "[ . 1 ]" 1
87 1 20 LEU H 1 20 LEU HG 3.600 . 5.600 3.430 2.305 4.165 . 0 0 "[ . 1 ]" 1
88 1 20 LEU H 1 20 LEU QD 3.600 . 5.600 2.573 2.081 3.142 . 0 0 "[ . 1 ]" 1
89 1 19 ASP H 1 20 LEU H 3.600 . 4.600 2.682 2.436 2.882 . 0 0 "[ . 1 ]" 1
90 1 19 ASP HA 1 20 LEU H 3.600 . 4.600 3.526 3.491 3.567 . 0 0 "[ . 1 ]" 1
91 1 19 ASP QB 1 20 LEU H 3.600 . 5.600 2.628 2.305 3.582 . 0 0 "[ . 1 ]" 1
92 1 17 ILE HA 1 20 LEU H 3.600 . 4.600 3.623 3.138 4.108 . 0 0 "[ . 1 ]" 1
93 1 17 ILE HA 1 20 LEU QB 3.600 . 4.600 2.783 2.033 3.522 . 0 0 "[ . 1 ]" 1
94 1 21 HIS H 1 21 HIS HB3 3.600 . 5.600 3.460 2.669 3.593 . 0 0 "[ . 1 ]" 1
95 1 21 HIS H 1 21 HIS HB2 3.600 . 5.600 2.262 2.083 2.376 . 0 0 "[ . 1 ]" 1
96 1 21 HIS H 1 21 HIS HD2 3.600 . 5.600 4.251 3.309 5.497 . 0 0 "[ . 1 ]" 1
97 1 20 LEU H 1 21 HIS H 3.600 . 4.600 2.598 2.493 2.681 . 0 0 "[ . 1 ]" 1
98 1 20 LEU HA 1 21 HIS H 3.600 . 4.600 3.469 3.389 3.538 . 0 0 "[ . 1 ]" 1
99 1 20 LEU QB 1 21 HIS H 3.600 . 5.600 2.940 2.714 3.164 . 0 0 "[ . 1 ]" 1
100 1 20 LEU HG 1 21 HIS H 3.600 . 5.600 5.059 4.373 5.537 . 0 0 "[ . 1 ]" 1
101 1 18 VAL HA 1 21 HIS H 3.600 . 4.600 3.518 3.283 3.836 . 0 0 "[ . 1 ]" 1
102 1 18 VAL HA 1 21 HIS QB 3.600 . 4.600 2.652 2.149 2.975 . 0 0 "[ . 1 ]" 1
103 1 21 HIS H 1 30 ILE MD 3.600 . 5.600 4.520 3.290 5.565 . 0 0 "[ . 1 ]" 1
104 1 21 HIS HD2 1 48 TYR QE 3.600 . 5.600 4.246 2.915 5.700 0.100 5 0 "[ . 1 ]" 1
105 1 21 HIS HD2 1 48 TYR QD 3.600 . 5.600 5.265 4.618 5.695 0.095 3 0 "[ . 1 ]" 1
106 1 21 HIS HB2 1 22 LYS QD 3.600 . 4.600 4.404 3.053 4.931 0.331 6 0 "[ . 1 ]" 1
107 1 22 LYS H 1 22 LYS QB 3.600 . 5.600 2.377 2.085 2.535 . 0 0 "[ . 1 ]" 1
108 1 22 LYS H 1 22 LYS QG 3.600 . 5.600 2.601 2.088 3.995 . 0 0 "[ . 1 ]" 1
109 1 22 LYS H 1 22 LYS QD 3.600 . 5.600 3.344 2.280 4.137 . 0 0 "[ . 1 ]" 1
110 1 21 HIS H 1 22 LYS H 3.600 . 4.600 2.521 2.254 2.690 . 0 0 "[ . 1 ]" 1
111 1 21 HIS HA 1 22 LYS H 3.600 . 4.600 3.469 3.357 3.531 . 0 0 "[ . 1 ]" 1
112 1 21 HIS HB3 1 22 LYS H 3.600 . 5.600 3.388 2.495 3.687 . 0 0 "[ . 1 ]" 1
113 1 21 HIS HB2 1 22 LYS H 3.600 . 5.600 3.036 2.531 3.670 . 0 0 "[ . 1 ]" 1
114 1 21 HIS HD1 1 22 LYS H 3.600 . 5.600 4.812 4.198 5.019 . 0 0 "[ . 1 ]" 1
115 1 19 ASP HA 1 22 LYS H 3.600 . 4.600 3.470 3.108 3.748 . 0 0 "[ . 1 ]" 1
116 1 19 ASP HA 1 22 LYS QB 3.600 . 4.600 3.036 2.238 3.549 . 0 0 "[ . 1 ]" 1
117 1 23 SER H 1 23 SER HB3 3.600 . 5.600 3.387 2.450 3.692 . 0 0 "[ . 1 ]" 1
118 1 23 SER H 1 23 SER HB2 3.600 . 5.600 2.628 2.480 3.555 . 0 0 "[ . 1 ]" 1
119 1 22 LYS H 1 23 SER H 3.600 . 4.600 2.420 2.231 2.767 . 0 0 "[ . 1 ]" 1
120 1 22 LYS HA 1 23 SER H 3.600 . 4.600 3.407 3.289 3.555 . 0 0 "[ . 1 ]" 1
121 1 22 LYS QB 1 23 SER H 3.600 . 5.600 2.992 2.483 3.267 . 0 0 "[ . 1 ]" 1
122 1 22 LYS QD 1 23 SER H 3.600 . 5.600 4.866 4.036 5.648 0.048 10 0 "[ . 1 ]" 1
123 1 23 SER H 1 24 GLY H 3.600 . 4.600 2.437 2.068 2.733 . 0 0 "[ . 1 ]" 1
124 1 23 SER HA 1 24 GLY H 3.600 . 4.600 3.527 3.421 3.572 . 0 0 "[ . 1 ]" 1
125 1 22 LYS HA 1 24 GLY H 3.600 . 4.600 4.357 3.620 4.653 0.053 8 0 "[ . 1 ]" 1
126 1 25 SER H 1 25 SER QB 3.600 . 5.600 2.481 2.234 2.734 . 0 0 "[ . 1 ]" 1
127 1 24 GLY H 1 25 SER H 3.600 . 4.600 3.626 2.906 4.105 . 0 0 "[ . 1 ]" 1
128 1 24 GLY HA3 1 25 SER H 3.600 . 4.600 2.597 2.279 3.571 . 0 0 "[ . 1 ]" 1
129 1 24 GLY HA2 1 25 SER H 3.600 . 4.600 3.471 2.552 3.574 . 0 0 "[ . 1 ]" 1
130 1 23 SER HB2 1 25 SER H 3.600 . 5.600 4.286 2.858 5.523 . 0 0 "[ . 1 ]" 1
131 1 26 SER H 1 26 SER HB3 3.600 . 5.600 3.423 2.598 3.748 . 0 0 "[ . 1 ]" 1
132 1 26 SER H 1 26 SER HB2 3.600 . 5.600 2.657 2.488 3.543 . 0 0 "[ . 1 ]" 1
133 1 25 SER H 1 26 SER H 3.600 . 4.600 2.681 2.598 2.866 . 0 0 "[ . 1 ]" 1
134 1 25 SER HA 1 26 SER H 3.600 . 4.600 3.444 3.245 3.580 . 0 0 "[ . 1 ]" 1
135 1 23 SER HB3 1 26 SER H 3.600 . 5.600 3.757 3.088 5.284 . 0 0 "[ . 1 ]" 1
136 1 23 SER HB2 1 26 SER H 3.600 . 5.600 3.551 2.943 4.691 . 0 0 "[ . 1 ]" 1
137 1 27 LEU H 1 27 LEU QB 3.600 . 5.600 2.213 2.084 2.337 . 0 0 "[ . 1 ]" 1
138 1 20 LEU HA 1 27 LEU H 3.600 . 6.600 5.826 4.621 6.596 . 0 0 "[ . 1 ]" 1
139 1 27 LEU H 1 29 ALA MB 3.600 . 5.600 4.709 4.465 5.129 . 0 0 "[ . 1 ]" 1
140 1 27 LEU H 1 28 GLY HA2 3.600 . 6.600 5.230 5.161 5.432 . 0 0 "[ . 1 ]" 1
141 1 25 SER QB 1 27 LEU H 3.600 . 5.600 4.648 4.457 4.857 . 0 0 "[ . 1 ]" 1
142 1 27 LEU QD 1 30 ILE MD 3.600 . 5.600 2.450 1.899 4.122 . 0 0 "[ . 1 ]" 1
143 1 28 GLY H 1 29 ALA H 3.600 . 4.600 2.604 2.480 2.813 . 0 0 "[ . 1 ]" 1
144 1 28 GLY HA3 1 29 ALA H 3.600 . 4.600 2.918 2.745 3.088 . 0 0 "[ . 1 ]" 1
145 1 28 GLY HA2 1 29 ALA H 3.600 . 4.600 3.478 3.408 3.534 . 0 0 "[ . 1 ]" 1
146 1 27 LEU HA 1 29 ALA H 3.600 . 4.600 4.153 3.896 4.420 . 0 0 "[ . 1 ]" 1
147 1 30 ILE H 1 30 ILE HB 3.600 . 4.600 3.428 2.596 3.673 . 0 0 "[ . 1 ]" 1
148 1 30 ILE H 1 30 ILE QG 3.600 . 5.600 2.155 1.826 4.004 . 0 0 "[ . 1 ]" 1
149 1 30 ILE H 1 30 ILE MG 3.600 . 5.600 2.520 1.994 3.776 . 0 0 "[ . 1 ]" 1
150 1 30 ILE H 1 30 ILE MD 3.600 . 5.600 3.718 3.526 4.450 . 0 0 "[ . 1 ]" 1
151 1 29 ALA H 1 30 ILE H 3.600 . 4.600 2.756 2.496 2.932 . 0 0 "[ . 1 ]" 1
152 1 29 ALA HA 1 30 ILE H 3.600 . 4.600 3.567 3.518 3.583 . 0 0 "[ . 1 ]" 1
153 1 21 HIS HE1 1 30 ILE MD 3.600 . 5.600 4.775 2.766 5.724 0.124 7 0 "[ . 1 ]" 1
154 1 31 SER H 1 31 SER QB 3.600 . 5.600 2.428 2.245 2.741 . 0 0 "[ . 1 ]" 1
155 1 30 ILE H 1 31 SER H 3.600 . 4.600 2.625 2.550 2.708 . 0 0 "[ . 1 ]" 1
156 1 30 ILE HA 1 31 SER H 3.600 . 4.600 3.503 3.472 3.533 . 0 0 "[ . 1 ]" 1
157 1 30 ILE QG 1 31 SER H 3.600 . 5.600 2.576 2.102 3.940 . 0 0 "[ . 1 ]" 1
158 1 28 GLY HA2 1 31 SER H 3.600 . 4.600 3.541 3.383 3.787 . 0 0 "[ . 1 ]" 1
159 1 28 GLY QA 1 31 SER QB 3.600 . 5.600 2.763 2.245 3.727 . 0 0 "[ . 1 ]" 1
160 1 32 LYS H 1 32 LYS QB 3.600 . 5.600 2.330 2.221 2.752 . 0 0 "[ . 1 ]" 1
161 1 32 LYS H 1 32 LYS QG 3.600 . 5.600 3.609 1.929 4.087 . 0 0 "[ . 1 ]" 1
162 1 31 SER H 1 32 LYS H 3.600 . 4.600 2.616 2.479 2.758 . 0 0 "[ . 1 ]" 1
163 1 31 SER HA 1 32 LYS H 3.600 . 4.600 3.495 3.354 3.559 . 0 0 "[ . 1 ]" 1
164 1 29 ALA HA 1 32 LYS H 3.600 . 4.600 3.713 3.482 3.911 . 0 0 "[ . 1 ]" 1
165 1 29 ALA HA 1 32 LYS QB 3.600 . 4.600 3.281 2.740 4.527 . 0 0 "[ . 1 ]" 1
166 1 33 ARG H 1 33 ARG QB 3.600 . 5.600 2.391 2.195 2.733 . 0 0 "[ . 1 ]" 1
167 1 32 LYS H 1 33 ARG H 3.600 . 4.600 2.419 2.271 2.659 . 0 0 "[ . 1 ]" 1
168 1 32 LYS HA 1 33 ARG H 3.600 . 4.600 3.529 3.473 3.573 . 0 0 "[ . 1 ]" 1
169 1 30 ILE HA 1 33 ARG H 3.600 . 4.600 3.359 3.050 3.819 . 0 0 "[ . 1 ]" 1
170 1 30 ILE HA 1 33 ARG QB 3.600 . 4.600 2.897 1.978 4.623 0.023 6 0 "[ . 1 ]" 1
171 1 34 LEU H 1 34 LEU QB 3.600 . 5.600 2.464 2.250 2.984 . 0 0 "[ . 1 ]" 1
172 1 34 LEU H 1 34 LEU QD 3.600 . 5.600 2.868 2.070 3.822 . 0 0 "[ . 1 ]" 1
173 1 33 ARG H 1 34 LEU H 3.600 . 4.600 2.676 2.473 2.902 . 0 0 "[ . 1 ]" 1
174 1 33 ARG HA 1 34 LEU H 3.600 . 4.600 3.565 3.505 3.607 . 0 0 "[ . 1 ]" 1
175 1 33 ARG QB 1 34 LEU H 3.600 . 5.600 2.573 2.148 3.466 . 0 0 "[ . 1 ]" 1
176 1 31 SER HA 1 34 LEU H 3.600 . 5.600 4.228 3.777 4.816 . 0 0 "[ . 1 ]" 1
177 1 30 ILE HA 1 34 LEU H 3.600 . 4.600 3.169 2.794 3.633 . 0 0 "[ . 1 ]" 1
178 1 30 ILE HB 1 34 LEU QB 3.600 . 5.600 3.879 2.744 4.691 . 0 0 "[ . 1 ]" 1
179 1 34 LEU H 1 35 LYS HA 3.600 . 4.600 4.474 4.184 4.638 0.038 4 0 "[ . 1 ]" 1
180 1 35 LYS H 1 35 LYS QB 3.600 . 5.600 3.101 2.879 3.458 . 0 0 "[ . 1 ]" 1
181 1 34 LEU H 1 35 LYS H 3.600 . 4.600 2.271 2.032 2.394 . 0 0 "[ . 1 ]" 1
182 1 34 LEU HA 1 35 LYS H 3.600 . 4.600 3.384 3.264 3.513 . 0 0 "[ . 1 ]" 1
183 1 34 LEU QB 1 35 LYS H 3.600 . 4.600 3.141 2.742 3.844 . 0 0 "[ . 1 ]" 1
184 1 33 ARG H 1 35 LYS H 3.600 . 4.600 3.664 3.513 3.989 . 0 0 "[ . 1 ]" 1
185 1 33 ARG HA 1 35 LYS H 3.600 . 4.600 4.397 4.053 4.610 0.010 4 0 "[ . 1 ]" 1
186 1 36 VAL H 1 36 VAL HB 3.600 . 5.600 2.963 2.530 3.652 . 0 0 "[ . 1 ]" 1
187 1 35 LYS H 1 36 VAL H 3.600 . 4.600 2.974 2.692 3.378 . 0 0 "[ . 1 ]" 1
188 1 35 LYS HA 1 36 VAL H 3.600 . 4.600 2.560 2.180 3.261 . 0 0 "[ . 1 ]" 1
189 1 34 LEU H 1 36 VAL H 3.600 . 4.600 4.441 3.716 4.816 0.216 11 0 "[ . 1 ]" 1
190 1 17 ILE MD 1 36 VAL QG 3.600 . 5.600 2.757 1.925 4.820 . 0 0 "[ . 1 ]" 1
191 1 38 ARG H 1 38 ARG QB 3.600 . 5.600 2.358 2.206 2.605 . 0 0 "[ . 1 ]" 1
192 1 37 PRO HA 1 38 ARG H 3.600 . 4.600 2.194 2.119 2.312 . 0 0 "[ . 1 ]" 1
193 1 37 PRO HB3 1 38 ARG H 3.600 . 5.600 3.718 3.197 4.362 . 0 0 "[ . 1 ]" 1
194 1 37 PRO HB2 1 38 ARG H 3.600 . 5.600 3.646 2.824 4.246 . 0 0 "[ . 1 ]" 1
195 1 39 SER H 1 39 SER QB 3.600 . 5.600 2.486 2.232 2.617 . 0 0 "[ . 1 ]" 1
196 1 38 ARG QB 1 39 SER H 3.600 . 5.600 2.933 2.407 3.657 . 0 0 "[ . 1 ]" 1
197 1 38 ARG H 1 39 SER H 3.600 . 4.600 2.752 2.620 3.006 . 0 0 "[ . 1 ]" 1
198 1 40 SER H 1 40 SER HB3 3.600 . 5.600 3.212 2.505 3.616 . 0 0 "[ . 1 ]" 1
199 1 40 SER H 1 40 SER HB2 3.600 . 5.600 2.555 2.453 2.693 . 0 0 "[ . 1 ]" 1
200 1 39 SER H 1 40 SER H 3.600 . 4.600 2.654 2.486 2.771 . 0 0 "[ . 1 ]" 1
201 1 39 SER HA 1 40 SER H 3.600 . 4.600 3.522 3.491 3.548 . 0 0 "[ . 1 ]" 1
202 1 37 PRO HA 1 40 SER H 3.600 . 4.600 4.502 4.246 4.738 0.138 9 0 "[ . 1 ]" 1
203 1 37 PRO HB3 1 40 SER H 3.600 . 5.600 4.103 3.426 4.841 . 0 0 "[ . 1 ]" 1
204 1 41 VAL H 1 41 VAL HB 3.600 . 5.600 2.553 2.452 2.648 . 0 0 "[ . 1 ]" 1
205 1 41 VAL H 1 41 VAL MG1 3.600 . 5.600 3.407 2.025 3.778 . 0 0 "[ . 1 ]" 1
206 1 41 VAL H 1 41 VAL MG2 3.600 . 5.600 2.461 1.989 3.802 . 0 0 "[ . 1 ]" 1
207 1 40 SER H 1 41 VAL H 3.600 . 4.600 2.461 2.337 2.600 . 0 0 "[ . 1 ]" 1
208 1 40 SER HA 1 41 VAL H 3.600 . 4.600 3.515 3.470 3.567 . 0 0 "[ . 1 ]" 1
209 1 40 SER HB3 1 41 VAL H 3.600 . 5.600 3.438 2.647 3.990 . 0 0 "[ . 1 ]" 1
210 1 40 SER HB2 1 41 VAL H 3.600 . 5.600 3.155 2.556 4.052 . 0 0 "[ . 1 ]" 1
211 1 42 GLN H 1 42 GLN QB 3.600 . 5.600 2.313 2.150 2.561 . 0 0 "[ . 1 ]" 1
212 1 42 GLN H 1 42 GLN QG 3.600 . 5.600 3.303 2.083 4.040 . 0 0 "[ . 1 ]" 1
213 1 42 GLN H 1 42 GLN QE 3.600 . 5.600 4.544 3.874 5.643 0.043 14 0 "[ . 1 ]" 1
214 1 41 VAL H 1 42 GLN H 3.600 . 4.600 2.672 2.509 2.795 . 0 0 "[ . 1 ]" 1
215 1 41 VAL HA 1 42 GLN H 3.600 . 4.600 3.537 3.465 3.568 . 0 0 "[ . 1 ]" 1
216 1 41 VAL HB 1 42 GLN H 3.600 . 4.600 2.809 2.260 4.040 . 0 0 "[ . 1 ]" 1
217 1 41 VAL QG 1 42 GLN H 3.600 . 5.600 2.927 2.122 3.238 . 0 0 "[ . 1 ]" 1
218 1 39 SER HA 1 42 GLN H 3.600 . 4.600 3.705 3.360 4.215 . 0 0 "[ . 1 ]" 1
219 1 39 SER HA 1 42 GLN QB 3.600 . 4.600 3.106 2.503 3.943 . 0 0 "[ . 1 ]" 1
220 1 43 THR H 1 43 THR HB 3.600 . 5.600 2.867 2.501 3.600 . 0 0 "[ . 1 ]" 1
221 1 43 THR H 1 43 THR HG1 3.600 . 5.600 2.314 1.956 2.944 . 0 0 "[ . 1 ]" 1
222 1 42 GLN H 1 43 THR H 3.600 . 4.600 2.669 2.380 2.782 . 0 0 "[ . 1 ]" 1
223 1 42 GLN HA 1 43 THR H 3.600 . 4.600 3.505 3.461 3.555 . 0 0 "[ . 1 ]" 1
224 1 42 GLN QB 1 43 THR H 3.600 . 5.600 2.826 2.596 3.622 . 0 0 "[ . 1 ]" 1
225 1 40 SER HA 1 43 THR H 3.600 . 4.600 3.474 3.123 3.801 . 0 0 "[ . 1 ]" 1
226 1 40 SER HA 1 43 THR HB 3.600 . 4.600 3.598 2.331 4.632 0.032 1 0 "[ . 1 ]" 1
227 1 44 ILE H 1 44 ILE HB 3.600 . 5.600 3.067 2.348 3.702 . 0 0 "[ . 1 ]" 1
228 1 44 ILE H 1 44 ILE QG 3.600 . 5.600 2.528 1.915 4.066 . 0 0 "[ . 1 ]" 1
229 1 44 ILE H 1 44 ILE MG 3.600 . 5.600 2.819 2.131 3.787 . 0 0 "[ . 1 ]" 1
230 1 44 ILE H 1 44 ILE MD 3.600 . 5.600 3.690 3.340 4.377 . 0 0 "[ . 1 ]" 1
231 1 43 THR H 1 44 ILE H 3.600 . 4.600 2.566 2.446 2.736 . 0 0 "[ . 1 ]" 1
232 1 43 THR HA 1 44 ILE H 3.600 . 4.600 3.531 3.456 3.571 . 0 0 "[ . 1 ]" 1
233 1 43 THR HB 1 44 ILE H 3.600 . 4.600 3.241 2.491 4.150 . 0 0 "[ . 1 ]" 1
234 1 41 VAL HA 1 44 ILE H 3.600 . 4.600 3.468 3.093 3.718 . 0 0 "[ . 1 ]" 1
235 1 41 VAL HA 1 44 ILE HB 3.600 . 5.600 4.098 2.479 5.175 . 0 0 "[ . 1 ]" 1
236 1 45 VAL H 1 45 VAL HB 3.600 . 5.600 3.668 3.651 3.686 . 0 0 "[ . 1 ]" 1
237 1 45 VAL H 1 45 VAL QG 3.600 . 5.600 1.910 1.877 1.928 . 0 0 "[ . 1 ]" 1
238 1 44 ILE H 1 45 VAL H 3.600 . 4.600 2.547 2.407 2.721 . 0 0 "[ . 1 ]" 1
239 1 44 ILE HA 1 45 VAL H 3.600 . 4.600 3.537 3.496 3.571 . 0 0 "[ . 1 ]" 1
240 1 42 GLN HA 1 45 VAL H 3.600 . 4.600 3.567 3.443 3.697 . 0 0 "[ . 1 ]" 1
241 1 42 GLN HA 1 45 VAL HB 3.600 . 4.600 4.699 4.614 4.788 0.188 1 0 "[ . 1 ]" 1
242 1 41 VAL MG1 1 45 VAL MG1 3.600 . 5.600 2.684 2.199 4.023 . 0 0 "[ . 1 ]" 1
243 1 21 HIS HD2 1 45 VAL MG2 3.600 . 5.600 5.257 3.803 5.753 0.153 12 0 "[ . 1 ]" 1
244 1 21 HIS HB2 1 45 VAL MG1 3.600 . 5.600 4.191 3.683 4.796 . 0 0 "[ . 1 ]" 1
245 1 17 ILE MG 1 45 VAL MG1 3.600 . 5.600 4.378 2.924 5.246 . 0 0 "[ . 1 ]" 1
246 1 18 VAL QG 1 45 VAL MG1 3.600 . 5.600 4.076 3.162 4.955 . 0 0 "[ . 1 ]" 1
247 1 46 ARG H 1 46 ARG QB 3.600 . 5.600 2.340 2.165 2.626 . 0 0 "[ . 1 ]" 1
248 1 46 ARG H 1 46 ARG QG 3.600 . 5.600 3.034 2.020 3.978 . 0 0 "[ . 1 ]" 1
249 1 45 VAL H 1 46 ARG H 3.600 . 4.600 2.628 2.474 2.763 . 0 0 "[ . 1 ]" 1
250 1 45 VAL HA 1 46 ARG H 3.600 . 4.600 3.500 3.443 3.530 . 0 0 "[ . 1 ]" 1
251 1 45 VAL HB 1 46 ARG H 3.600 . 4.600 3.813 3.729 4.051 . 0 0 "[ . 1 ]" 1
252 1 45 VAL QG 1 46 ARG H 3.600 . 5.600 2.226 2.128 2.468 . 0 0 "[ . 1 ]" 1
253 1 43 THR HA 1 46 ARG H 3.600 . 4.600 3.777 3.468 4.225 . 0 0 "[ . 1 ]" 1
254 1 43 THR HA 1 46 ARG QB 3.600 . 4.600 3.164 2.538 4.266 . 0 0 "[ . 1 ]" 1
255 1 47 LYS H 1 47 LYS QB 3.600 . 5.600 2.297 2.164 2.601 . 0 0 "[ . 1 ]" 1
256 1 47 LYS H 1 47 LYS QG 3.600 . 5.600 3.580 2.147 4.038 . 0 0 "[ . 1 ]" 1
257 1 46 ARG H 1 47 LYS H 3.600 . 4.600 2.531 2.367 2.688 . 0 0 "[ . 1 ]" 1
258 1 46 ARG HA 1 47 LYS H 3.600 . 4.600 3.488 3.412 3.566 . 0 0 "[ . 1 ]" 1
259 1 44 ILE HA 1 47 LYS H 3.600 . 4.600 3.337 3.025 3.640 . 0 0 "[ . 1 ]" 1
260 1 44 ILE HA 1 47 LYS QB 3.600 . 4.600 2.704 1.986 4.244 . 0 0 "[ . 1 ]" 1
261 1 48 TYR H 1 48 TYR QB 3.600 . 5.600 2.374 2.036 2.599 . 0 0 "[ . 1 ]" 1
262 1 48 TYR H 1 48 TYR QD 3.600 . 5.600 3.239 2.639 4.169 . 0 0 "[ . 1 ]" 1
263 1 47 LYS H 1 48 TYR H 3.600 . 4.600 2.678 2.499 2.970 . 0 0 "[ . 1 ]" 1
264 1 47 LYS HA 1 48 TYR H 3.600 . 4.600 3.570 3.468 3.606 . 0 0 "[ . 1 ]" 1
265 1 47 LYS QB 1 48 TYR H 3.600 . 5.600 2.566 2.199 3.554 . 0 0 "[ . 1 ]" 1
266 1 45 VAL HA 1 48 TYR H 3.600 . 4.600 3.511 3.021 3.870 . 0 0 "[ . 1 ]" 1
267 1 44 ILE MD 1 48 TYR QD 3.600 . 5.600 4.120 2.094 5.684 0.084 2 0 "[ . 1 ]" 1
268 1 48 TYR QD 1 49 LYS QG 3.600 . 5.600 4.116 2.929 5.465 . 0 0 "[ . 1 ]" 1
269 1 49 LYS H 1 49 LYS QB 3.600 . 5.600 2.375 2.228 2.577 . 0 0 "[ . 1 ]" 1
270 1 49 LYS H 1 49 LYS QG 3.600 . 5.600 2.834 2.166 3.991 . 0 0 "[ . 1 ]" 1
271 1 49 LYS H 1 49 LYS QD 3.600 . 5.600 4.030 3.460 4.662 . 0 0 "[ . 1 ]" 1
272 1 47 LYS QB 1 49 LYS H 3.600 . 5.600 4.633 4.399 5.112 . 0 0 "[ . 1 ]" 1
273 1 48 TYR H 1 49 LYS H 3.600 . 4.600 2.609 2.436 2.710 . 0 0 "[ . 1 ]" 1
274 1 48 TYR HA 1 49 LYS H 3.600 . 4.600 3.490 3.348 3.560 . 0 0 "[ . 1 ]" 1
275 1 48 TYR QB 1 49 LYS H 3.600 . 5.600 3.315 2.487 3.836 . 0 0 "[ . 1 ]" 1
276 1 48 TYR QD 1 49 LYS H 3.600 . 5.600 3.408 3.164 3.717 . 0 0 "[ . 1 ]" 1
277 1 46 ARG HA 1 49 LYS H 3.600 . 4.600 3.651 3.347 4.146 . 0 0 "[ . 1 ]" 1
278 1 46 ARG HA 1 49 LYS QB 3.600 . 4.600 3.020 2.380 4.173 . 0 0 "[ . 1 ]" 1
279 1 50 HIS H 1 50 HIS QB 3.600 . 5.600 2.273 2.242 2.339 . 0 0 "[ . 1 ]" 1
280 1 49 LYS H 1 50 HIS H 3.600 . 4.600 2.595 2.443 2.725 . 0 0 "[ . 1 ]" 1
281 1 49 LYS HA 1 50 HIS H 3.600 . 4.600 3.517 3.448 3.566 . 0 0 "[ . 1 ]" 1
282 1 49 LYS QB 1 50 HIS H 3.600 . 5.600 2.767 2.307 3.657 . 0 0 "[ . 1 ]" 1
283 1 47 LYS HA 1 50 HIS H 3.600 . 4.600 3.609 3.113 3.903 . 0 0 "[ . 1 ]" 1
284 1 47 LYS HA 1 50 HIS QB 3.600 . 4.600 2.982 2.398 3.753 . 0 0 "[ . 1 ]" 1
285 1 51 HIS H 1 51 HIS QB 3.600 . 5.600 2.291 2.225 2.388 . 0 0 "[ . 1 ]" 1
286 1 48 TYR HA 1 51 HIS QB 3.600 . 4.600 2.510 2.218 3.086 . 0 0 "[ . 1 ]" 1
287 1 51 HIS HA 1 52 GLY H 3.600 . 4.600 3.479 3.340 3.567 . 0 0 "[ . 1 ]" 1
288 1 49 LYS HA 1 52 GLY H 3.600 . 4.600 3.497 3.008 3.980 . 0 0 "[ . 1 ]" 1
289 1 48 TYR HA 1 52 GLY H 3.600 . 4.600 3.907 2.920 4.490 . 0 0 "[ . 1 ]" 1
290 1 53 THR H 1 53 THR HB 3.600 . 5.600 2.844 2.575 3.617 . 0 0 "[ . 1 ]" 1
291 1 53 THR H 1 53 THR HG1 3.600 . 5.600 2.378 2.041 3.241 . 0 0 "[ . 1 ]" 1
292 1 52 GLY QA 1 53 THR H 3.600 . 5.600 2.835 2.723 2.918 . 0 0 "[ . 1 ]" 1
293 1 50 HIS HA 1 53 THR H 3.600 . 4.600 3.658 3.144 4.295 . 0 0 "[ . 1 ]" 1
294 1 54 THR H 1 54 THR HB 3.600 . 5.600 3.116 2.582 4.056 . 0 0 "[ . 1 ]" 1
295 1 53 THR H 1 54 THR H 3.600 . 4.600 2.598 2.094 4.271 . 0 0 "[ . 1 ]" 1
296 1 53 THR HA 1 54 THR H 3.600 . 4.600 3.408 2.130 3.632 . 0 0 "[ . 1 ]" 1
297 1 53 THR HB 1 54 THR H 3.600 . 5.600 3.142 1.997 4.225 . 0 0 "[ . 1 ]" 1
298 1 53 THR HG1 1 54 THR H 3.600 . 5.600 3.182 2.405 3.783 . 0 0 "[ . 1 ]" 1
299 1 51 HIS HA 1 54 THR H 3.600 . 4.600 3.860 2.973 5.879 1.279 1 1 "[+ . 1 ]" 1
300 1 55 GLN H 1 55 GLN QB 3.600 . 5.600 2.481 2.252 3.083 . 0 0 "[ . 1 ]" 1
301 1 51 HIS HA 1 55 GLN H 3.600 . 4.600 3.867 2.839 4.756 0.156 1 0 "[ . 1 ]" 1
302 1 52 GLY QA 1 55 GLN QB 3.600 . 5.600 3.748 1.965 4.924 . 0 0 "[ . 1 ]" 1
303 1 56 HIS H 1 56 HIS QB 3.600 . 4.600 2.685 2.308 3.331 . 0 0 "[ . 1 ]" 1
304 1 57 HIS H 1 57 HIS QB 3.600 . 5.600 2.715 2.240 3.331 . 0 0 "[ . 1 ]" 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 52
_Distance_constraint_stats_list.Viol_count 92
_Distance_constraint_stats_list.Viol_total 41.782
_Distance_constraint_stats_list.Viol_max 0.145
_Distance_constraint_stats_list.Viol_rms 0.0149
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0041
_Distance_constraint_stats_list.Viol_average_violations_only 0.0324
_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 11 GLN 0.009 0.009 9 0 "[ . 1 ]"
1 12 ASP 0.040 0.022 10 0 "[ . 1 ]"
1 13 LEU 0.015 0.015 7 0 "[ . 1 ]"
1 14 ARG 0.306 0.096 13 0 "[ . 1 ]"
1 15 LYS 0.126 0.088 2 0 "[ . 1 ]"
1 16 LYS 0.138 0.062 7 0 "[ . 1 ]"
1 17 ILE 0.083 0.019 6 0 "[ . 1 ]"
1 18 VAL 0.584 0.116 3 0 "[ . 1 ]"
1 19 ASP 0.175 0.088 2 0 "[ . 1 ]"
1 20 LEU 0.202 0.073 6 0 "[ . 1 ]"
1 21 HIS 0.068 0.019 6 0 "[ . 1 ]"
1 22 LYS 0.279 0.116 3 0 "[ . 1 ]"
1 23 SER 0.057 0.044 8 0 "[ . 1 ]"
1 24 GLY 0.104 0.073 6 0 "[ . 1 ]"
1 26 SER 0.297 0.145 12 0 "[ . 1 ]"
1 27 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 28 GLY 0.010 0.006 9 0 "[ . 1 ]"
1 29 ALA 0.000 0.000 . 0 "[ . 1 ]"
1 30 ILE 0.376 0.145 12 0 "[ . 1 ]"
1 31 SER 0.431 0.101 3 0 "[ . 1 ]"
1 32 LYS 0.010 0.006 9 0 "[ . 1 ]"
1 33 ARG 0.000 0.000 . 0 "[ . 1 ]"
1 34 LEU 0.079 0.032 11 0 "[ . 1 ]"
1 35 LYS 0.431 0.101 3 0 "[ . 1 ]"
1 37 PRO 0.056 0.056 10 0 "[ . 1 ]"
1 38 ARG 0.079 0.031 8 0 "[ . 1 ]"
1 39 SER 0.113 0.044 9 0 "[ . 1 ]"
1 40 SER 0.006 0.006 4 0 "[ . 1 ]"
1 41 VAL 0.068 0.056 10 0 "[ . 1 ]"
1 42 GLN 0.417 0.100 1 0 "[ . 1 ]"
1 43 THR 0.293 0.061 2 0 "[ . 1 ]"
1 44 ILE 0.009 0.006 4 0 "[ . 1 ]"
1 45 VAL 0.110 0.035 13 0 "[ . 1 ]"
1 46 ARG 0.528 0.100 1 0 "[ . 1 ]"
1 47 LYS 0.180 0.061 2 0 "[ . 1 ]"
1 48 TYR 0.003 0.003 13 0 "[ . 1 ]"
1 49 LYS 0.098 0.035 13 0 "[ . 1 ]"
1 50 HIS 0.191 0.088 13 0 "[ . 1 ]"
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 11 GLN O 1 15 LYS H 2.150 . 2.700 2.073 1.791 2.472 0.009 9 0 "[ . 1 ]" 2
2 1 11 GLN O 1 15 LYS N 2.900 2.500 3.500 2.996 2.744 3.311 . 0 0 "[ . 1 ]" 2
3 1 12 ASP O 1 16 LYS H 2.150 . 2.700 2.052 1.783 2.722 0.022 10 0 "[ . 1 ]" 2
4 1 12 ASP O 1 16 LYS N 2.900 2.500 3.500 2.905 2.720 3.436 . 0 0 "[ . 1 ]" 2
5 1 13 LEU O 1 17 ILE H 2.150 . 2.700 1.943 1.785 2.481 0.015 7 0 "[ . 1 ]" 2
6 1 13 LEU O 1 17 ILE N 2.900 2.500 3.500 2.902 2.739 3.381 . 0 0 "[ . 1 ]" 2
7 1 14 ARG O 1 18 VAL H 2.150 . 2.700 2.413 1.974 2.735 0.035 8 0 "[ . 1 ]" 2
8 1 14 ARG O 1 18 VAL N 2.900 2.500 3.500 3.318 2.935 3.596 0.096 13 0 "[ . 1 ]" 2
9 1 15 LYS O 1 19 ASP H 2.150 . 2.700 2.145 1.771 2.661 0.029 5 0 "[ . 1 ]" 2
10 1 15 LYS O 1 19 ASP N 2.900 2.500 3.500 3.070 2.670 3.588 0.088 2 0 "[ . 1 ]" 2
11 1 16 LYS O 1 20 LEU H 2.150 . 2.700 1.907 1.738 2.093 0.062 7 0 "[ . 1 ]" 2
12 1 16 LYS O 1 20 LEU N 2.900 2.500 3.500 2.858 2.713 3.021 . 0 0 "[ . 1 ]" 2
13 1 17 ILE O 1 21 HIS H 2.150 . 2.700 2.341 1.981 2.719 0.019 6 0 "[ . 1 ]" 2
14 1 17 ILE O 1 21 HIS N 2.900 2.500 3.500 3.105 2.811 3.397 . 0 0 "[ . 1 ]" 2
15 1 18 VAL O 1 22 LYS H 2.150 . 2.700 2.439 2.043 2.816 0.116 3 0 "[ . 1 ]" 2
16 1 18 VAL O 1 22 LYS N 2.900 2.500 3.500 3.260 3.000 3.540 0.040 3 0 "[ . 1 ]" 2
17 1 19 ASP O 1 23 SER H 2.150 . 2.700 2.471 2.102 2.713 0.013 13 0 "[ . 1 ]" 2
18 1 19 ASP O 1 23 SER N 2.900 2.500 3.500 3.171 2.781 3.544 0.044 8 0 "[ . 1 ]" 2
19 1 20 LEU O 1 24 GLY H 2.150 . 2.700 2.152 1.798 2.773 0.073 6 0 "[ . 1 ]" 2
20 1 20 LEU O 1 24 GLY N 2.900 2.500 3.500 3.036 2.757 3.505 0.005 6 0 "[ . 1 ]" 2
21 1 26 SER O 1 30 ILE H 2.150 . 2.700 2.356 2.070 2.684 . 0 0 "[ . 1 ]" 2
22 1 26 SER O 1 30 ILE N 2.900 2.500 3.500 3.316 3.038 3.645 0.145 12 0 "[ . 1 ]" 2
23 1 27 LEU O 1 31 SER H 2.150 . 2.700 2.155 2.011 2.342 . 0 0 "[ . 1 ]" 2
24 1 27 LEU O 1 31 SER N 2.900 2.500 3.500 3.057 2.888 3.258 . 0 0 "[ . 1 ]" 2
25 1 28 GLY O 1 32 LYS H 2.150 . 2.700 2.335 2.017 2.706 0.006 9 0 "[ . 1 ]" 2
26 1 28 GLY O 1 32 LYS N 2.900 2.500 3.500 3.143 2.912 3.504 0.004 9 0 "[ . 1 ]" 2
27 1 29 ALA O 1 33 ARG H 2.150 . 2.700 1.989 1.804 2.311 . 0 0 "[ . 1 ]" 2
28 1 29 ALA O 1 33 ARG N 2.900 2.500 3.500 2.920 2.742 3.231 . 0 0 "[ . 1 ]" 2
29 1 30 ILE O 1 34 LEU H 2.150 . 2.700 1.960 1.768 2.329 0.032 11 0 "[ . 1 ]" 2
30 1 30 ILE O 1 34 LEU N 2.900 2.500 3.500 2.840 2.707 3.142 . 0 0 "[ . 1 ]" 2
31 1 31 SER O 1 35 LYS H 2.150 . 2.700 2.652 2.123 2.801 0.101 3 0 "[ . 1 ]" 2
32 1 31 SER O 1 35 LYS N 2.900 2.500 3.500 3.190 2.892 3.385 . 0 0 "[ . 1 ]" 2
33 1 37 PRO O 1 41 VAL H 2.150 . 2.700 2.059 1.744 2.283 0.056 10 0 "[ . 1 ]" 2
34 1 37 PRO O 1 41 VAL N 2.900 2.500 3.500 2.975 2.707 3.160 . 0 0 "[ . 1 ]" 2
35 1 38 ARG O 1 42 GLN H 2.150 . 2.700 1.992 1.784 2.731 0.031 8 0 "[ . 1 ]" 2
36 1 38 ARG O 1 42 GLN N 2.900 2.500 3.500 2.930 2.754 3.518 0.018 8 0 "[ . 1 ]" 2
37 1 39 SER O 1 43 THR H 2.150 . 2.700 2.514 2.204 2.711 0.011 3 0 "[ . 1 ]" 2
38 1 39 SER O 1 43 THR N 2.900 2.500 3.500 3.343 3.079 3.544 0.044 9 0 "[ . 1 ]" 2
39 1 40 SER O 1 44 ILE H 2.150 . 2.700 2.263 1.794 2.661 0.006 4 0 "[ . 1 ]" 2
40 1 40 SER O 1 44 ILE N 2.900 2.500 3.500 3.135 2.717 3.400 . 0 0 "[ . 1 ]" 2
41 1 41 VAL O 1 45 VAL H 2.150 . 2.700 1.984 1.788 2.378 0.012 10 0 "[ . 1 ]" 2
42 1 41 VAL O 1 45 VAL N 2.900 2.500 3.500 2.930 2.763 3.308 . 0 0 "[ . 1 ]" 2
43 1 42 GLN O 1 46 ARG H 2.150 . 2.700 2.391 2.079 2.745 0.045 1 0 "[ . 1 ]" 2
44 1 42 GLN O 1 46 ARG N 2.900 2.500 3.500 3.281 2.943 3.600 0.100 1 0 "[ . 1 ]" 2
45 1 43 THR O 1 47 LYS H 2.150 . 2.700 2.480 2.033 2.746 0.046 14 0 "[ . 1 ]" 2
46 1 43 THR O 1 47 LYS N 2.900 2.500 3.500 3.286 2.868 3.561 0.061 2 0 "[ . 1 ]" 2
47 1 44 ILE O 1 48 TYR H 2.150 . 2.700 2.070 1.797 2.317 0.003 13 0 "[ . 1 ]" 2
48 1 44 ILE O 1 48 TYR N 2.900 2.500 3.500 3.010 2.774 3.283 . 0 0 "[ . 1 ]" 2
49 1 45 VAL O 1 49 LYS H 2.150 . 2.700 2.268 1.771 2.675 0.029 5 0 "[ . 1 ]" 2
50 1 45 VAL O 1 49 LYS N 2.900 2.500 3.500 3.144 2.707 3.535 0.035 13 0 "[ . 1 ]" 2
51 1 46 ARG O 1 50 HIS H 2.150 . 2.700 2.274 1.776 2.710 0.024 4 0 "[ . 1 ]" 2
52 1 46 ARG O 1 50 HIS N 2.900 2.500 3.500 3.158 2.738 3.588 0.088 13 0 "[ . 1 ]" 2
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