NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
629162 |
5w8z   |
30310 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5w8z
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 375
_Distance_constraint_stats_list.Viol_count 778
_Distance_constraint_stats_list.Viol_total 2484.376
_Distance_constraint_stats_list.Viol_max 1.356
_Distance_constraint_stats_list.Viol_rms 0.0793
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0166
_Distance_constraint_stats_list.Viol_average_violations_only 0.1597
_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 MET 0.371 0.120 2 0 "[ . 1 . 2]"
1 2 LYS 1.307 0.325 3 0 "[ . 1 . 2]"
1 3 LYS 0.125 0.042 13 0 "[ . 1 . 2]"
1 4 ILE 8.498 0.362 10 0 "[ . 1 . 2]"
1 5 PRO 4.002 0.257 10 0 "[ . 1 . 2]"
1 6 LEU 2.155 0.140 10 0 "[ . 1 . 2]"
1 7 SER 0.509 0.128 11 0 "[ . 1 . 2]"
1 8 LYS 0.680 0.132 3 0 "[ . 1 . 2]"
1 9 TYR 10.221 0.362 10 0 "[ . 1 . 2]"
1 10 LEU 2.717 0.301 18 0 "[ . 1 . 2]"
1 11 GLU 2.183 0.187 9 0 "[ . 1 . 2]"
1 12 GLU 2.183 0.187 9 0 "[ . 1 . 2]"
1 13 HIS 1.537 0.331 20 0 "[ . 1 . 2]"
1 14 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 THR 24.952 1.356 11 19 "[********-*+******* *]"
1 16 GLN 24.590 1.356 11 19 "[********-*+******* *]"
1 17 SER 4.747 0.258 19 0 "[ . 1 . 2]"
1 18 ALA 7.109 0.352 14 0 "[ . 1 . 2]"
1 19 LEU 10.515 0.352 14 0 "[ . 1 . 2]"
1 20 ALA 5.039 0.369 19 0 "[ . 1 . 2]"
1 21 ALA 0.564 0.198 7 0 "[ . 1 . 2]"
1 22 ALA 1.335 0.136 16 0 "[ . 1 . 2]"
1 23 LEU 3.724 0.282 14 0 "[ . 1 . 2]"
1 24 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 VAL 5.370 0.369 19 0 "[ . 1 . 2]"
1 26 ASN 0.126 0.126 19 0 "[ . 1 . 2]"
1 27 GLN 1.173 0.154 16 0 "[ . 1 . 2]"
1 28 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 ALA 3.063 0.232 14 0 "[ . 1 . 2]"
1 30 ILE 6.555 0.319 16 0 "[ . 1 . 2]"
1 31 SER 4.264 0.334 2 0 "[ . 1 . 2]"
1 32 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 MET 20.585 0.571 20 2 "[ . 1 . - +]"
1 34 VAL 4.264 0.334 2 0 "[ . 1 . 2]"
1 35 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ILE 12.333 0.571 20 2 "[ . 1 . - +]"
1 41 ASP 0.026 0.026 9 0 "[ . 1 . 2]"
1 42 ILE 0.878 0.140 10 0 "[ . 1 . 2]"
1 43 GLU 0.099 0.099 18 0 "[ . 1 . 2]"
1 44 LEU 5.586 0.331 20 0 "[ . 1 . 2]"
1 45 TYR 0.470 0.120 2 0 "[ . 1 . 2]"
1 46 THR 0.113 0.026 17 0 "[ . 1 . 2]"
1 47 ASP 0.227 0.069 10 0 "[ . 1 . 2]"
1 48 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 ARG 0.271 0.069 10 0 "[ . 1 . 2]"
1 50 VAL 0.783 0.164 20 0 "[ . 1 . 2]"
1 51 GLU 0.769 0.132 7 0 "[ . 1 . 2]"
1 52 CYS 3.149 0.282 14 0 "[ . 1 . 2]"
1 53 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 GLU 5.475 0.512 17 1 "[ . 1 . + 2]"
1 55 LEU 5.590 0.327 18 0 "[ . 1 . 2]"
1 56 ARG 6.377 0.410 8 0 "[ . 1 . 2]"
1 57 PRO 0.444 0.189 7 0 "[ . 1 . 2]"
1 58 ASP 2.696 0.210 15 0 "[ . 1 . 2]"
1 59 VAL 7.388 0.401 9 0 "[ . 1 . 2]"
1 60 PHE 6.773 0.375 18 0 "[ . 1 . 2]"
1 61 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 62 ALA 4.597 0.401 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 9 TYR QD 1 42 ILE MD . . 4.290 4.153 3.990 4.309 0.019 11 0 "[ . 1 . 2]" 1
2 1 9 TYR QE 1 42 ILE MD . . 4.650 4.650 4.485 4.704 0.054 11 0 "[ . 1 . 2]" 1
3 1 42 ILE HA 1 42 ILE MD . . 3.110 2.125 2.027 2.248 . 0 0 "[ . 1 . 2]" 1
4 1 6 LEU HA 1 42 ILE MD . . 4.030 3.296 3.114 3.567 . 0 0 "[ . 1 . 2]" 1
5 1 42 ILE HB 1 42 ILE MD . . 3.350 3.285 3.267 3.297 . 0 0 "[ . 1 . 2]" 1
6 1 46 THR HA 1 46 THR MG . . 3.240 2.662 2.306 3.266 0.026 17 0 "[ . 1 . 2]" 1
7 1 10 LEU MD2 1 15 THR HA . . 3.820 3.350 2.817 3.656 . 0 0 "[ . 1 . 2]" 1
8 1 4 ILE HB 1 9 TYR QD . . 4.430 3.246 2.750 3.593 . 0 0 "[ . 1 . 2]" 1
9 1 4 ILE HB 1 5 PRO HD2 . . 4.180 4.380 4.327 4.437 0.257 10 0 "[ . 1 . 2]" 1
10 1 25 VAL MG1 1 57 PRO HA . . 4.150 3.336 2.117 4.339 0.189 7 0 "[ . 1 . 2]" 1
11 1 34 VAL HA 1 34 VAL QG . . 2.980 2.204 2.186 2.223 . 0 0 "[ . 1 . 2]" 1
12 1 30 ILE HA 1 30 ILE MD . . 3.630 2.695 2.162 3.837 0.207 14 0 "[ . 1 . 2]" 1
13 1 40 ILE HA 1 40 ILE MD . . 3.800 2.200 2.077 2.295 . 0 0 "[ . 1 . 2]" 1
14 1 1 MET HA 1 45 TYR HA . . 3.580 3.130 2.269 3.700 0.120 2 0 "[ . 1 . 2]" 1
15 1 56 ARG QD 1 57 PRO QD . . 4.740 4.015 3.269 4.813 0.073 12 0 "[ . 1 . 2]" 1
16 1 56 ARG HB3 1 57 PRO QD . . 4.140 2.729 2.041 3.470 . 0 0 "[ . 1 . 2]" 1
17 1 1 MET HA 1 45 TYR QD . . 4.990 4.469 3.340 5.109 0.119 1 0 "[ . 1 . 2]" 1
18 1 2 LYS QE 1 2 LYS QG . . 3.370 2.433 2.191 2.866 . 0 0 "[ . 1 . 2]" 1
19 1 9 TYR QD 1 19 LEU MD1 . . 4.170 3.324 2.992 3.616 . 0 0 "[ . 1 . 2]" 1
20 1 9 TYR QE 1 19 LEU MD1 . . 3.810 2.420 2.152 2.723 . 0 0 "[ . 1 . 2]" 1
21 1 4 ILE HB 1 4 ILE MD . . 3.490 2.528 2.482 2.587 . 0 0 "[ . 1 . 2]" 1
22 1 42 ILE HA 1 42 ILE MG . . 3.460 2.472 2.381 2.599 . 0 0 "[ . 1 . 2]" 1
23 1 6 LEU HA 1 42 ILE MG . . 4.780 4.677 4.476 4.920 0.140 10 0 "[ . 1 . 2]" 1
24 1 4 ILE MG 1 9 TYR QD . . 4.470 2.640 2.497 2.828 . 0 0 "[ . 1 . 2]" 1
25 1 4 ILE MG 1 13 HIS HD2 . . 4.470 3.452 2.981 4.067 . 0 0 "[ . 1 . 2]" 1
26 1 4 ILE MG 1 9 TYR QE . . 4.460 4.666 4.560 4.822 0.362 10 0 "[ . 1 . 2]" 1
27 1 20 ALA HA 1 25 VAL MG2 . . 3.020 2.041 1.917 2.174 . 0 0 "[ . 1 . 2]" 1
28 1 30 ILE HA 1 30 ILE MG . . 3.130 2.497 2.379 2.642 . 0 0 "[ . 1 . 2]" 1
29 1 50 VAL HA 1 50 VAL MG1 . . 3.590 2.403 2.320 2.641 . 0 0 "[ . 1 . 2]" 1
30 1 10 LEU MD2 1 16 GLN HG3 . . 3.720 2.304 1.953 2.951 . 0 0 "[ . 1 . 2]" 1
31 1 4 ILE MG 1 9 TYR HB2 . . 4.020 2.043 1.922 2.171 . 0 0 "[ . 1 . 2]" 1
32 1 4 ILE MG 1 5 PRO HD2 . . 4.270 2.175 2.099 2.245 . 0 0 "[ . 1 . 2]" 1
33 1 4 ILE MD 1 4 ILE MG . . 3.090 1.935 1.911 1.972 . 0 0 "[ . 1 . 2]" 1
34 1 2 LYS HA 1 2 LYS QG . . 3.590 2.904 2.438 3.540 . 0 0 "[ . 1 . 2]" 1
35 1 3 LYS HA 1 3 LYS HG3 . . 4.160 3.445 3.046 3.832 . 0 0 "[ . 1 . 2]" 1
36 1 3 LYS HA 1 43 GLU HA . . 3.740 3.020 2.473 3.714 . 0 0 "[ . 1 . 2]" 1
37 1 3 LYS QE 1 3 LYS HG3 . . 3.740 2.672 2.364 3.464 . 0 0 "[ . 1 . 2]" 1
38 1 4 ILE MD 1 9 TYR QD . . 3.310 2.013 1.706 2.414 . 0 0 "[ . 1 . 2]" 1
39 1 4 ILE MD 1 9 TYR QE . . 4.130 3.345 3.072 3.892 . 0 0 "[ . 1 . 2]" 1
40 1 6 LEU HA 1 9 TYR QD . . 4.990 4.476 4.161 4.826 . 0 0 "[ . 1 . 2]" 1
41 1 6 LEU HA 1 9 TYR HB2 . . 7.000 3.703 3.209 3.950 . 0 0 "[ . 1 . 2]" 1
42 1 6 LEU HB3 1 6 LEU MD2 . . 3.130 2.343 2.292 2.415 . 0 0 "[ . 1 . 2]" 1
43 1 6 LEU HA 1 6 LEU MD1 . . 3.090 2.233 2.139 2.316 . 0 0 "[ . 1 . 2]" 1
44 1 6 LEU HB3 1 6 LEU MD1 . . 3.250 3.256 3.248 3.262 0.012 14 0 "[ . 1 . 2]" 1
45 1 6 LEU MD1 1 9 TYR QD . . 4.010 3.664 3.100 4.083 0.073 5 0 "[ . 1 . 2]" 1
46 1 6 LEU MD2 1 34 VAL HA . . 4.010 3.052 2.526 3.539 . 0 0 "[ . 1 . 2]" 1
47 1 6 LEU HA 1 6 LEU MD2 . . 4.140 3.972 3.925 4.013 . 0 0 "[ . 1 . 2]" 1
48 1 8 LYS HA 1 8 LYS QD . . 3.810 2.756 1.836 3.942 0.132 3 0 "[ . 1 . 2]" 1
49 1 8 LYS HA 1 8 LYS QE . . 4.700 3.813 1.695 4.684 . 0 0 "[ . 1 . 2]" 1
50 1 8 LYS QB 1 8 LYS QE . . 3.810 3.498 2.095 3.888 0.078 7 0 "[ . 1 . 2]" 1
51 1 5 PRO HD2 1 8 LYS QB . . 3.870 2.259 1.979 2.734 . 0 0 "[ . 1 . 2]" 1
52 1 9 TYR HA 1 13 HIS HB2 . . 4.020 2.617 1.854 3.176 . 0 0 "[ . 1 . 2]" 1
53 1 9 TYR HA 1 9 TYR QD . . 3.340 2.932 2.765 3.054 . 0 0 "[ . 1 . 2]" 1
54 1 4 ILE MG 1 9 TYR HA . . 4.250 2.498 2.374 2.701 . 0 0 "[ . 1 . 2]" 1
55 1 4 ILE MD 1 9 TYR HA . . 4.790 3.478 3.337 3.696 . 0 0 "[ . 1 . 2]" 1
56 1 6 LEU MD1 1 9 TYR HB2 . . 5.180 4.631 3.968 4.945 . 0 0 "[ . 1 . 2]" 1
57 1 4 ILE MD 1 9 TYR HB2 . . 4.370 3.352 3.246 3.499 . 0 0 "[ . 1 . 2]" 1
58 1 9 TYR QD 1 10 LEU HA . . 4.440 3.192 2.977 3.433 . 0 0 "[ . 1 . 2]" 1
59 1 10 LEU HA 1 10 LEU MD2 . . 3.320 2.091 2.020 2.197 . 0 0 "[ . 1 . 2]" 1
60 1 7 SER QB 1 10 LEU MD1 . . 4.350 4.205 3.786 4.478 0.128 11 0 "[ . 1 . 2]" 1
61 1 9 TYR QD 1 10 LEU MD1 . . 4.520 4.552 4.444 4.655 0.135 18 0 "[ . 1 . 2]" 1
62 1 7 SER HA 1 10 LEU MD1 . . 3.770 2.622 2.180 3.078 . 0 0 "[ . 1 . 2]" 1
63 1 9 TYR QE 1 10 LEU MD2 . . 3.660 3.400 3.201 3.617 . 0 0 "[ . 1 . 2]" 1
64 1 9 TYR QD 1 10 LEU MD2 . . 3.310 2.251 2.001 2.604 . 0 0 "[ . 1 . 2]" 1
65 1 10 LEU MD2 1 16 GLN HA . . 3.270 2.239 1.956 2.476 . 0 0 "[ . 1 . 2]" 1
66 1 10 LEU MD2 1 19 LEU MD1 . . 4.810 3.871 3.563 4.262 . 0 0 "[ . 1 . 2]" 1
67 1 10 LEU HB3 1 10 LEU MD2 . . 3.450 2.466 2.415 2.529 . 0 0 "[ . 1 . 2]" 1
68 1 9 TYR QD 1 10 LEU HG . . 4.470 3.295 3.130 3.435 . 0 0 "[ . 1 . 2]" 1
69 1 11 GLU HB3 1 12 GLU HA . . 4.330 4.227 4.070 4.389 0.059 11 0 "[ . 1 . 2]" 1
70 1 9 TYR QE 1 14 GLY HA3 . . 4.880 3.306 3.076 3.507 . 0 0 "[ . 1 . 2]" 1
71 1 15 THR HA 1 15 THR MG . . 3.240 2.340 2.184 2.457 . 0 0 "[ . 1 . 2]" 1
72 1 15 THR MG 1 16 GLN HA . . 4.340 5.465 4.755 5.696 1.356 11 19 "[********-*+******* *]" 1
73 1 16 GLN HA 1 16 GLN HG3 . . 4.250 2.710 2.507 3.495 . 0 0 "[ . 1 . 2]" 1
74 1 17 SER HA 1 27 GLN QG . . 4.010 2.338 1.999 2.612 . 0 0 "[ . 1 . 2]" 1
75 1 17 SER HA 1 20 ALA MB . . 3.420 2.826 2.479 3.023 . 0 0 "[ . 1 . 2]" 1
76 1 17 SER QB 1 21 ALA MB . . 4.450 4.301 4.012 4.648 0.198 7 0 "[ . 1 . 2]" 1
77 1 17 SER QB 1 27 GLN QG . . 4.010 3.903 3.407 4.164 0.154 16 0 "[ . 1 . 2]" 1
78 1 15 THR MG 1 18 ALA MB . . 3.710 3.640 3.275 4.016 0.306 8 0 "[ . 1 . 2]" 1
79 1 9 TYR QE 1 18 ALA MB . . 4.870 3.982 3.369 4.468 . 0 0 "[ . 1 . 2]" 1
80 1 18 ALA MB 1 19 LEU HA . . 3.450 3.745 3.697 3.802 0.352 14 0 "[ . 1 . 2]" 1
81 1 9 TYR QE 1 19 LEU HA . . 4.780 3.203 2.702 3.509 . 0 0 "[ . 1 . 2]" 1
82 1 9 TYR QE 1 19 LEU HB3 . . 4.430 3.863 3.561 4.282 . 0 0 "[ . 1 . 2]" 1
83 1 19 LEU HB3 1 19 LEU MD1 . . 3.410 3.272 3.261 3.279 . 0 0 "[ . 1 . 2]" 1
84 1 19 LEU HA 1 19 LEU MD1 . . 3.060 2.217 2.134 2.293 . 0 0 "[ . 1 . 2]" 1
85 1 10 LEU MD2 1 19 LEU MD2 . . 3.070 2.095 1.878 2.725 . 0 0 "[ . 1 . 2]" 1
86 1 19 LEU MD2 1 30 ILE MG . . 3.040 2.359 1.892 2.783 . 0 0 "[ . 1 . 2]" 1
87 1 19 LEU HB3 1 19 LEU MD2 . . 3.370 2.376 2.334 2.412 . 0 0 "[ . 1 . 2]" 1
88 1 19 LEU HA 1 19 LEU MD2 . . 4.070 3.955 3.914 3.996 . 0 0 "[ . 1 . 2]" 1
89 1 16 GLN HA 1 19 LEU MD2 . . 4.570 3.405 3.107 3.839 . 0 0 "[ . 1 . 2]" 1
90 1 20 ALA MB 1 27 GLN QG . . 3.400 2.415 2.087 2.727 . 0 0 "[ . 1 . 2]" 1
91 1 19 LEU MD1 1 22 ALA MB . . 3.650 2.899 2.584 3.214 . 0 0 "[ . 1 . 2]" 1
92 1 23 LEU HB3 1 23 LEU MD2 . . 3.370 2.494 2.445 2.546 . 0 0 "[ . 1 . 2]" 1
93 1 20 ALA HA 1 23 LEU MD1 . . 4.680 2.878 2.648 3.069 . 0 0 "[ . 1 . 2]" 1
94 1 23 LEU MD1 1 52 CYS HB2 . . 4.390 2.588 2.139 2.999 . 0 0 "[ . 1 . 2]" 1
95 1 23 LEU HB3 1 23 LEU MD1 . . 3.260 2.426 2.383 2.470 . 0 0 "[ . 1 . 2]" 1
96 1 19 LEU MD1 1 23 LEU MD1 . . 3.360 2.554 2.258 2.883 . 0 0 "[ . 1 . 2]" 1
97 1 23 LEU HA 1 23 LEU MD1 . . 4.250 3.946 3.905 3.981 . 0 0 "[ . 1 . 2]" 1
98 1 23 LEU MD2 1 52 CYS HB2 . . 3.910 2.846 2.425 3.333 . 0 0 "[ . 1 . 2]" 1
99 1 23 LEU HA 1 23 LEU MD2 . . 2.960 2.189 2.138 2.254 . 0 0 "[ . 1 . 2]" 1
100 1 23 LEU MD2 1 52 CYS HA . . 3.830 3.938 3.641 4.112 0.282 14 0 "[ . 1 . 2]" 1
101 1 19 LEU MD1 1 23 LEU MD2 . . 3.330 2.565 2.345 2.937 . 0 0 "[ . 1 . 2]" 1
102 1 22 ALA MB 1 23 LEU MD2 . . 3.130 3.191 3.065 3.266 0.136 16 0 "[ . 1 . 2]" 1
103 1 25 VAL HA 1 25 VAL MG1 . . 2.970 2.473 2.421 2.507 . 0 0 "[ . 1 . 2]" 1
104 1 55 LEU MD2 1 60 PHE QD . . 4.430 4.380 3.631 4.748 0.318 20 0 "[ . 1 . 2]" 1
105 1 20 ALA HA 1 25 VAL MG1 . . 3.960 4.212 4.077 4.329 0.369 19 0 "[ . 1 . 2]" 1
106 1 20 ALA MB 1 26 ASN HA . . 4.180 3.187 2.865 3.652 . 0 0 "[ . 1 . 2]" 1
107 1 25 VAL QG 1 26 ASN HA . . 4.530 3.844 3.718 3.955 . 0 0 "[ . 1 . 2]" 1
108 1 25 VAL QG 1 26 ASN QB . . 5.200 4.073 3.984 4.199 . 0 0 "[ . 1 . 2]" 1
109 1 26 ASN QB 1 29 ALA MB . . 4.180 3.653 2.368 4.306 0.126 19 0 "[ . 1 . 2]" 1
110 1 25 VAL HB 1 26 ASN QB . . 4.810 4.207 4.076 4.338 . 0 0 "[ . 1 . 2]" 1
111 1 27 GLN HA 1 30 ILE MD . . 3.990 3.413 2.287 4.133 0.143 1 0 "[ . 1 . 2]" 1
112 1 27 GLN HA 1 30 ILE MG . . 4.990 4.369 4.096 4.779 . 0 0 "[ . 1 . 2]" 1
113 1 20 ALA MB 1 27 GLN HA . . 3.120 2.476 2.181 2.829 . 0 0 "[ . 1 . 2]" 1
114 1 27 GLN HA 1 27 GLN QG . . 2.960 2.493 2.389 2.613 . 0 0 "[ . 1 . 2]" 1
115 1 28 SER HA 1 28 SER QB . . 2.770 2.320 2.211 2.389 . 0 0 "[ . 1 . 2]" 1
116 1 25 VAL HB 1 29 ALA MB . . 3.470 2.969 2.652 3.463 . 0 0 "[ . 1 . 2]" 1
117 1 29 ALA MB 1 59 VAL HB . . 4.000 3.751 3.056 4.133 0.133 8 0 "[ . 1 . 2]" 1
118 1 29 ALA MB 1 60 PHE QD . . 4.770 3.347 2.237 4.906 0.136 20 0 "[ . 1 . 2]" 1
119 1 30 ILE MD 1 30 ILE MG . . 2.960 2.451 1.987 3.260 0.300 12 0 "[ . 1 . 2]" 1
120 1 30 ILE HB 1 30 ILE MD . . 3.280 2.903 2.365 3.293 0.013 10 0 "[ . 1 . 2]" 1
121 1 19 LEU MD1 1 30 ILE MD . . 3.900 3.787 3.497 4.165 0.265 2 0 "[ . 1 . 2]" 1
122 1 16 GLN HA 1 30 ILE MG . . 3.730 2.810 2.256 3.272 . 0 0 "[ . 1 . 2]" 1
123 1 31 SER HA 1 34 VAL QG . . 3.530 2.853 2.579 3.148 . 0 0 "[ . 1 . 2]" 1
124 1 31 SER HA 1 34 VAL HB . . 3.380 2.434 2.181 2.614 . 0 0 "[ . 1 . 2]" 1
125 1 33 MET QG 1 55 LEU QD . . 3.620 2.727 1.953 3.675 0.055 10 0 "[ . 1 . 2]" 1
126 1 29 ALA HA 1 33 MET QG . . 3.750 3.745 3.406 3.982 0.232 14 0 "[ . 1 . 2]" 1
127 1 33 MET ME 1 40 ILE HB . . 3.010 3.305 3.032 3.581 0.571 20 2 "[ . 1 . - +]" 1
128 1 33 MET ME 1 54 GLU HG3 . . 3.380 3.238 2.753 3.892 0.512 17 1 "[ . 1 . + 2]" 1
129 1 54 GLU HA 1 54 GLU HG3 . . 3.960 3.095 2.661 3.924 . 0 0 "[ . 1 . 2]" 1
130 1 34 VAL HA 1 34 VAL MG1 . . 3.030 2.618 2.516 2.699 . 0 0 "[ . 1 . 2]" 1
131 1 31 SER HA 1 34 VAL MG1 . . 3.470 3.683 3.582 3.804 0.334 2 0 "[ . 1 . 2]" 1
132 1 34 VAL HA 1 34 VAL MG2 . . 2.960 2.375 2.312 2.449 . 0 0 "[ . 1 . 2]" 1
133 1 31 SER HA 1 34 VAL MG2 . . 3.480 2.983 2.634 3.384 . 0 0 "[ . 1 . 2]" 1
134 1 38 ARG HA 1 38 ARG QD . . 3.570 2.783 2.067 3.388 . 0 0 "[ . 1 . 2]" 1
135 1 40 ILE HA 1 40 ILE MG . . 3.020 2.456 2.370 2.551 . 0 0 "[ . 1 . 2]" 1
136 1 33 MET QG 1 40 ILE MD . . 4.040 4.055 3.616 4.242 0.202 14 0 "[ . 1 . 2]" 1
137 1 40 ILE MD 1 54 GLU QG . . 4.070 1.807 1.528 2.291 . 0 0 "[ . 1 . 2]" 1
138 1 40 ILE MD 1 54 GLU QB . . 3.250 2.495 2.060 3.209 . 0 0 "[ . 1 . 2]" 1
139 1 40 ILE HB 1 40 ILE MD . . 3.210 3.270 3.242 3.287 0.077 19 0 "[ . 1 . 2]" 1
140 1 40 ILE MD 1 54 GLU HA . . 4.440 4.637 4.486 4.863 0.423 3 0 "[ . 1 . 2]" 1
141 1 33 MET ME 1 40 ILE MG . . 3.280 1.991 1.798 2.247 . 0 0 "[ . 1 . 2]" 1
142 1 9 TYR QD 1 42 ILE MG . . 3.840 3.015 2.658 3.361 . 0 0 "[ . 1 . 2]" 1
143 1 9 TYR QE 1 42 ILE MG . . 4.100 3.150 2.963 3.323 . 0 0 "[ . 1 . 2]" 1
144 1 44 LEU HA 1 44 LEU QD . . 3.490 2.126 1.979 2.300 . 0 0 "[ . 1 . 2]" 1
145 1 44 LEU HA 1 44 LEU MD1 . . 4.300 2.207 2.070 2.314 . 0 0 "[ . 1 . 2]" 1
146 1 44 LEU HA 1 44 LEU MD2 . . 4.770 3.332 2.253 4.013 . 0 0 "[ . 1 . 2]" 1
147 1 45 TYR HB2 1 49 ARG HB3 . . 4.580 2.882 2.032 3.742 . 0 0 "[ . 1 . 2]" 1
148 1 49 ARG HA 1 49 ARG QD . . 4.340 3.717 2.196 4.372 0.032 12 0 "[ . 1 . 2]" 1
149 1 49 ARG HA 1 50 VAL MG2 . . 4.470 3.871 3.661 4.421 . 0 0 "[ . 1 . 2]" 1
150 1 45 TYR QD 1 50 VAL HA . . 4.930 2.866 2.150 4.250 . 0 0 "[ . 1 . 2]" 1
151 1 19 LEU MD1 1 50 VAL MG2 . . 3.380 2.282 2.037 3.376 . 0 0 "[ . 1 . 2]" 1
152 1 22 ALA MB 1 50 VAL MG2 . . 2.950 2.174 1.933 2.953 0.003 15 0 "[ . 1 . 2]" 1
153 1 9 TYR QE 1 50 VAL MG2 . . 4.110 3.274 2.325 3.476 . 0 0 "[ . 1 . 2]" 1
154 1 9 TYR QD 1 50 VAL MG2 . . 4.780 4.710 3.914 4.944 0.164 20 0 "[ . 1 . 2]" 1
155 1 23 LEU MD2 1 51 GLU HA . . 3.600 2.241 2.022 2.747 . 0 0 "[ . 1 . 2]" 1
156 1 45 TYR QE 1 51 GLU HB3 . . 4.510 2.814 2.136 3.841 . 0 0 "[ . 1 . 2]" 1
157 1 42 ILE HA 1 52 CYS HA . . 4.310 3.049 2.501 4.095 . 0 0 "[ . 1 . 2]" 1
158 1 42 ILE HA 1 52 CYS HB2 . . 4.880 3.966 3.281 4.482 . 0 0 "[ . 1 . 2]" 1
159 1 52 CYS HB2 1 55 LEU QB . . 4.860 3.507 3.273 3.980 . 0 0 "[ . 1 . 2]" 1
160 1 42 ILE MD 1 52 CYS HB2 . . 3.780 2.438 2.119 2.911 . 0 0 "[ . 1 . 2]" 1
161 1 40 ILE MG 1 54 GLU HB3 . . 4.080 2.350 1.794 3.544 . 0 0 "[ . 1 . 2]" 1
162 1 33 MET ME 1 55 LEU HA . . 4.840 3.570 2.846 4.412 . 0 0 "[ . 1 . 2]" 1
163 1 55 LEU HA 1 55 LEU MD1 . . 3.920 3.085 2.785 3.325 . 0 0 "[ . 1 . 2]" 1
164 1 55 LEU MD1 1 57 PRO QD . . 4.270 3.679 2.353 4.316 0.046 15 0 "[ . 1 . 2]" 1
165 1 55 LEU HA 1 55 LEU MD2 . . 2.940 2.033 1.893 2.127 . 0 0 "[ . 1 . 2]" 1
166 1 56 ARG HA 1 56 ARG QD . . 3.780 3.370 2.100 4.190 0.410 8 0 "[ . 1 . 2]" 1
167 1 56 ARG HA 1 57 PRO QD . . 3.010 2.066 1.897 2.251 . 0 0 "[ . 1 . 2]" 1
168 1 59 VAL HA 1 59 VAL MG1 . . 3.140 2.823 2.529 3.269 0.129 1 0 "[ . 1 . 2]" 1
169 1 29 ALA HA 1 59 VAL MG1 . . 4.250 3.006 1.983 4.176 . 0 0 "[ . 1 . 2]" 1
170 1 59 VAL MG1 1 60 PHE QD . . 4.130 2.596 1.851 4.125 . 0 0 "[ . 1 . 2]" 1
171 1 59 VAL MG2 1 60 PHE QD . . 4.420 4.204 2.975 4.692 0.272 2 0 "[ . 1 . 2]" 1
172 1 59 VAL HA 1 59 VAL MG2 . . 3.150 2.367 2.298 2.415 . 0 0 "[ . 1 . 2]" 1
173 1 29 ALA HA 1 59 VAL MG2 . . 4.650 3.999 2.118 4.852 0.202 13 0 "[ . 1 . 2]" 1
174 1 60 PHE HA 1 60 PHE QD . . 3.480 3.105 2.219 3.742 0.262 17 0 "[ . 1 . 2]" 1
175 1 59 VAL HB 1 62 ALA MB . . 4.650 4.525 2.428 5.051 0.401 9 0 "[ . 1 . 2]" 1
176 1 30 ILE HA 1 33 MET ME . . 3.410 3.524 3.255 3.729 0.319 16 0 "[ . 1 . 2]" 1
177 1 33 MET ME 1 33 MET QG . . 2.940 2.458 2.387 2.557 . 0 0 "[ . 1 . 2]" 1
178 1 5 PRO HA 1 41 ASP HA . . 4.020 3.242 2.603 3.706 . 0 0 "[ . 1 . 2]" 1
179 1 44 LEU HA 1 50 VAL HA . . 4.490 2.773 2.286 3.068 . 0 0 "[ . 1 . 2]" 1
180 1 4 ILE MD 1 13 HIS HE1 . . 5.240 3.036 2.578 3.560 . 0 0 "[ . 1 . 2]" 1
181 1 9 TYR QD 1 44 LEU MD1 . . 3.810 3.876 3.577 4.105 0.295 2 0 "[ . 1 . 2]" 1
182 1 9 TYR QE 1 44 LEU MD1 . . 3.740 2.570 2.244 2.888 . 0 0 "[ . 1 . 2]" 1
183 1 13 HIS HE1 1 44 LEU MD1 . . 5.430 4.516 2.565 5.538 0.108 15 0 "[ . 1 . 2]" 1
184 1 44 LEU MD1 1 50 VAL HA . . 4.940 3.560 2.189 4.012 . 0 0 "[ . 1 . 2]" 1
185 1 12 GLU QB 1 13 HIS HD2 . . 3.830 2.146 1.836 2.719 . 0 0 "[ . 1 . 2]" 1
186 1 13 HIS HE1 1 44 LEU MD2 . . 4.580 3.801 2.551 4.911 0.331 20 0 "[ . 1 . 2]" 1
187 1 9 TYR QD 1 44 LEU MD2 . . 3.880 3.277 2.184 4.036 0.156 6 0 "[ . 1 . 2]" 1
188 1 9 TYR QE 1 44 LEU MD2 . . 3.790 3.209 2.104 3.910 0.120 2 0 "[ . 1 . 2]" 1
189 1 9 TYR QE 1 50 VAL MG1 . . 3.860 2.226 1.931 3.432 . 0 0 "[ . 1 . 2]" 1
190 1 9 TYR QD 1 50 VAL MG1 . . 4.600 3.791 3.472 4.235 . 0 0 "[ . 1 . 2]" 1
191 1 16 GLN HA 1 19 LEU HB3 . . 4.690 2.678 2.356 3.111 . 0 0 "[ . 1 . 2]" 1
192 1 33 MET HA 1 33 MET ME . . 3.590 3.967 3.882 4.079 0.489 19 0 "[ . 1 . 2]" 1
193 1 1 MET HA 1 2 LYS H . . 3.070 2.274 2.127 2.514 . 0 0 "[ . 1 . 2]" 1
194 1 2 LYS H 1 2 LYS QG . . 2.900 2.564 2.037 3.004 0.104 8 0 "[ . 1 . 2]" 1
195 1 2 LYS HA 1 3 LYS H . . 3.140 2.243 2.130 2.459 . 0 0 "[ . 1 . 2]" 1
196 1 3 LYS H 1 3 LYS QB . . 3.780 2.586 2.371 2.895 . 0 0 "[ . 1 . 2]" 1
197 1 3 LYS HA 1 4 ILE H . . 3.060 2.185 2.077 2.267 . 0 0 "[ . 1 . 2]" 1
198 1 5 PRO HA 1 6 LEU H . . 3.040 2.244 2.207 2.289 . 0 0 "[ . 1 . 2]" 1
199 1 6 LEU H 1 6 LEU HB3 . . 3.470 2.539 2.463 2.639 . 0 0 "[ . 1 . 2]" 1
200 1 6 LEU HB3 1 7 SER H . . 4.370 2.389 2.247 2.683 . 0 0 "[ . 1 . 2]" 1
201 1 7 SER H 1 8 LYS H . . 3.960 2.819 2.723 2.950 . 0 0 "[ . 1 . 2]" 1
202 1 8 LYS H 1 9 TYR H . . 3.500 2.607 2.452 2.701 . 0 0 "[ . 1 . 2]" 1
203 1 9 TYR H 1 9 TYR HB2 . . 3.480 2.641 2.538 2.724 . 0 0 "[ . 1 . 2]" 1
204 1 8 LYS QB 1 9 TYR H . . 3.540 2.874 2.630 3.239 . 0 0 "[ . 1 . 2]" 1
205 1 9 TYR H 1 10 LEU H . . 3.690 2.575 2.511 2.645 . 0 0 "[ . 1 . 2]" 1
206 1 9 TYR QD 1 10 LEU H . . 4.100 3.438 3.160 3.588 . 0 0 "[ . 1 . 2]" 1
207 1 10 LEU H 1 10 LEU HB3 . . 3.870 3.599 3.583 3.618 . 0 0 "[ . 1 . 2]" 1
208 1 10 LEU H 1 10 LEU HG . . 3.210 2.335 2.176 2.426 . 0 0 "[ . 1 . 2]" 1
209 1 10 LEU H 1 10 LEU MD1 . . 3.660 3.673 3.585 3.770 0.110 13 0 "[ . 1 . 2]" 1
210 1 10 LEU H 1 11 GLU H . . 3.770 2.632 2.538 2.740 . 0 0 "[ . 1 . 2]" 1
211 1 11 GLU H 1 12 GLU H . . 3.620 2.495 2.308 2.649 . 0 0 "[ . 1 . 2]" 1
212 1 11 GLU H 1 11 GLU QG . . 4.430 2.480 2.299 2.658 . 0 0 "[ . 1 . 2]" 1
213 1 11 GLU H 1 11 GLU HB3 . . 3.860 3.638 3.598 3.693 . 0 0 "[ . 1 . 2]" 1
214 1 12 GLU H 1 13 HIS H . . 3.430 2.351 2.120 2.548 . 0 0 "[ . 1 . 2]" 1
215 1 12 GLU H 1 12 GLU QB . . 3.550 2.431 2.287 2.600 . 0 0 "[ . 1 . 2]" 1
216 1 13 HIS H 1 13 HIS HB2 . . 3.580 2.444 2.308 2.718 . 0 0 "[ . 1 . 2]" 1
217 1 13 HIS H 1 14 GLY H . . 3.590 2.374 2.094 2.624 . 0 0 "[ . 1 . 2]" 1
218 1 13 HIS HB2 1 14 GLY H . . 4.020 2.911 2.571 3.831 . 0 0 "[ . 1 . 2]" 1
219 1 15 THR H 1 18 ALA MB . . 3.690 1.959 1.525 2.167 . 0 0 "[ . 1 . 2]" 1
220 1 15 THR H 1 15 THR MG . . 3.930 2.825 2.321 3.876 . 0 0 "[ . 1 . 2]" 1
221 1 15 THR HA 1 16 GLN H . . 2.500 2.562 2.490 2.636 0.136 4 0 "[ . 1 . 2]" 1
222 1 16 GLN H 1 16 GLN QB . . 2.600 2.537 2.457 2.652 0.052 18 0 "[ . 1 . 2]" 1
223 1 16 GLN QB 1 17 SER H . . 3.720 2.681 2.379 2.910 . 0 0 "[ . 1 . 2]" 1
224 1 17 SER H 1 17 SER QB . . 3.160 2.469 2.232 2.585 . 0 0 "[ . 1 . 2]" 1
225 1 16 GLN H 1 17 SER H . . 3.980 2.491 2.409 2.688 . 0 0 "[ . 1 . 2]" 1
226 1 17 SER H 1 18 ALA H . . 3.460 2.631 2.509 2.780 . 0 0 "[ . 1 . 2]" 1
227 1 17 SER QB 1 18 ALA H . . 3.840 2.409 2.322 2.562 . 0 0 "[ . 1 . 2]" 1
228 1 18 ALA H 1 18 ALA MB . . 3.110 2.243 2.212 2.272 . 0 0 "[ . 1 . 2]" 1
229 1 15 THR MG 1 18 ALA H . . 4.520 4.148 3.958 4.540 0.020 14 0 "[ . 1 . 2]" 1
230 1 19 LEU H 1 20 ALA H . . 3.970 2.613 2.492 2.710 . 0 0 "[ . 1 . 2]" 1
231 1 18 ALA H 1 19 LEU H . . 3.900 2.628 2.573 2.709 . 0 0 "[ . 1 . 2]" 1
232 1 17 SER QB 1 19 LEU H . . 4.400 4.583 4.516 4.658 0.258 19 0 "[ . 1 . 2]" 1
233 1 18 ALA MB 1 19 LEU H . . 3.280 2.540 2.435 2.630 . 0 0 "[ . 1 . 2]" 1
234 1 20 ALA H 1 21 ALA H . . 4.080 2.759 2.678 2.825 . 0 0 "[ . 1 . 2]" 1
235 1 21 ALA H 1 22 ALA H . . 3.770 2.609 2.487 2.709 . 0 0 "[ . 1 . 2]" 1
236 1 21 ALA H 1 21 ALA MB . . 3.060 2.249 2.232 2.270 . 0 0 "[ . 1 . 2]" 1
237 1 22 ALA H 1 22 ALA MB . . 3.100 2.253 2.218 2.276 . 0 0 "[ . 1 . 2]" 1
238 1 23 LEU H 1 25 VAL QG . . 4.400 3.625 3.450 3.786 . 0 0 "[ . 1 . 2]" 1
239 1 3 LYS H 1 4 ILE H . . 4.550 4.435 4.126 4.592 0.042 13 0 "[ . 1 . 2]" 1
240 1 4 ILE H 1 42 ILE H . . 3.620 2.999 2.250 3.510 . 0 0 "[ . 1 . 2]" 1
241 1 8 LYS H 1 8 LYS QB . . 3.130 2.278 2.044 2.444 . 0 0 "[ . 1 . 2]" 1
242 1 25 VAL HA 1 26 ASN H . . 3.250 2.505 2.372 2.626 . 0 0 "[ . 1 . 2]" 1
243 1 26 ASN H 1 26 ASN QB . . 3.470 2.359 2.264 2.481 . 0 0 "[ . 1 . 2]" 1
244 1 25 VAL HB 1 26 ASN H . . 3.440 2.308 2.107 2.638 . 0 0 "[ . 1 . 2]" 1
245 1 26 ASN H 1 29 ALA MB . . 4.900 3.557 2.749 4.218 . 0 0 "[ . 1 . 2]" 1
246 1 25 VAL QG 1 26 ASN H . . 3.970 2.916 2.761 3.162 . 0 0 "[ . 1 . 2]" 1
247 1 29 ALA H 1 30 ILE H . . 3.440 2.848 2.737 3.005 . 0 0 "[ . 1 . 2]" 1
248 1 26 ASN QB 1 29 ALA H . . 4.460 3.153 2.362 3.672 . 0 0 "[ . 1 . 2]" 1
249 1 29 ALA H 1 29 ALA MB . . 3.340 2.224 2.176 2.262 . 0 0 "[ . 1 . 2]" 1
250 1 30 ILE H 1 31 SER H . . 3.530 2.747 2.670 2.915 . 0 0 "[ . 1 . 2]" 1
251 1 30 ILE H 1 30 ILE HB . . 3.260 2.599 2.399 2.770 . 0 0 "[ . 1 . 2]" 1
252 1 31 SER H 1 32 GLN H . . 3.860 2.676 2.588 2.798 . 0 0 "[ . 1 . 2]" 1
253 1 31 SER H 1 31 SER QB . . 3.500 2.408 2.210 2.520 . 0 0 "[ . 1 . 2]" 1
254 1 29 ALA MB 1 31 SER H . . 4.950 4.436 4.228 4.660 . 0 0 "[ . 1 . 2]" 1
255 1 30 ILE MG 1 31 SER H . . 4.510 3.498 3.132 3.808 . 0 0 "[ . 1 . 2]" 1
256 1 32 GLN H 1 33 MET H . . 4.020 2.530 2.398 2.650 . 0 0 "[ . 1 . 2]" 1
257 1 29 ALA HA 1 32 GLN H . . 4.260 3.750 3.496 4.018 . 0 0 "[ . 1 . 2]" 1
258 1 32 GLN H 1 32 GLN QB . . 3.350 2.345 2.234 2.474 . 0 0 "[ . 1 . 2]" 1
259 1 33 MET H 1 33 MET QG . . 3.850 2.186 1.894 2.425 . 0 0 "[ . 1 . 2]" 1
260 1 34 VAL H 1 35 ARG H . . 3.700 2.632 2.494 2.791 . 0 0 "[ . 1 . 2]" 1
261 1 33 MET H 1 34 VAL H . . 3.330 2.551 2.462 2.641 . 0 0 "[ . 1 . 2]" 1
262 1 34 VAL H 1 34 VAL HB . . 3.440 2.348 2.253 2.481 . 0 0 "[ . 1 . 2]" 1
263 1 34 VAL H 1 34 VAL QG . . 3.370 2.338 2.109 2.471 . 0 0 "[ . 1 . 2]" 1
264 1 35 ARG H 1 36 ALA H . . 3.860 2.543 2.485 2.662 . 0 0 "[ . 1 . 2]" 1
265 1 36 ALA H 1 36 ALA MB . . 3.460 2.252 2.219 2.281 . 0 0 "[ . 1 . 2]" 1
266 1 36 ALA H 1 37 GLY H . . 3.740 2.605 2.458 2.724 . 0 0 "[ . 1 . 2]" 1
267 1 36 ALA MB 1 37 GLY H . . 4.520 3.023 2.859 3.359 . 0 0 "[ . 1 . 2]" 1
268 1 37 GLY H 1 38 ARG H . . 3.550 2.472 2.312 2.568 . 0 0 "[ . 1 . 2]" 1
269 1 38 ARG H 1 38 ARG QB . . 3.440 2.352 2.204 2.512 . 0 0 "[ . 1 . 2]" 1
270 1 39 CYS HA 1 40 ILE H . . 3.090 2.168 2.112 2.218 . 0 0 "[ . 1 . 2]" 1
271 1 40 ILE H 1 40 ILE HB . . 3.920 2.577 2.402 2.713 . 0 0 "[ . 1 . 2]" 1
272 1 40 ILE HA 1 41 ASP H . . 3.140 2.225 2.148 2.319 . 0 0 "[ . 1 . 2]" 1
273 1 41 ASP H 1 41 ASP HB3 . . 3.820 2.996 2.449 3.733 . 0 0 "[ . 1 . 2]" 1
274 1 40 ILE HB 1 41 ASP H . . 4.250 3.991 3.807 4.181 . 0 0 "[ . 1 . 2]" 1
275 1 40 ILE MD 1 41 ASP H . . 3.970 3.800 3.580 3.996 0.026 9 0 "[ . 1 . 2]" 1
276 1 41 ASP HA 1 42 ILE H . . 2.900 2.176 2.129 2.325 . 0 0 "[ . 1 . 2]" 1
277 1 42 ILE H 1 42 ILE HB . . 3.260 2.550 2.444 2.730 . 0 0 "[ . 1 . 2]" 1
278 1 42 ILE HA 1 43 GLU H . . 3.020 2.144 2.105 2.205 . 0 0 "[ . 1 . 2]" 1
279 1 42 ILE MG 1 43 GLU H . . 3.930 3.070 2.531 3.393 . 0 0 "[ . 1 . 2]" 1
280 1 44 LEU H 1 44 LEU HB3 . . 3.830 2.865 2.312 3.538 . 0 0 "[ . 1 . 2]" 1
281 1 43 GLU HA 1 44 LEU H . . 3.020 2.189 2.114 2.297 . 0 0 "[ . 1 . 2]" 1
282 1 45 TYR H 1 45 TYR QD . . 3.320 2.512 1.860 3.249 . 0 0 "[ . 1 . 2]" 1
283 1 44 LEU HA 1 45 TYR H . . 3.110 2.159 2.109 2.219 . 0 0 "[ . 1 . 2]" 1
284 1 45 TYR H 1 45 TYR HB2 . . 3.600 2.439 2.316 2.517 . 0 0 "[ . 1 . 2]" 1
285 1 47 ASP H 1 47 ASP HB3 . . 4.060 2.584 2.483 2.719 . 0 0 "[ . 1 . 2]" 1
286 1 48 GLY H 1 49 ARG H . . 3.430 2.330 2.179 2.466 . 0 0 "[ . 1 . 2]" 1
287 1 47 ASP H 1 49 ARG H . . 3.810 3.739 3.475 3.879 0.069 10 0 "[ . 1 . 2]" 1
288 1 45 TYR HB2 1 49 ARG H . . 4.440 2.871 2.546 3.162 . 0 0 "[ . 1 . 2]" 1
289 1 49 ARG H 1 49 ARG HB3 . . 3.840 3.035 2.396 3.627 . 0 0 "[ . 1 . 2]" 1
290 1 49 ARG HA 1 50 VAL H . . 3.000 2.307 2.178 2.473 . 0 0 "[ . 1 . 2]" 1
291 1 50 VAL H 1 50 VAL HB . . 4.000 3.818 2.709 3.943 . 0 0 "[ . 1 . 2]" 1
292 1 50 VAL H 1 50 VAL QG . . 4.060 2.278 2.039 2.864 . 0 0 "[ . 1 . 2]" 1
293 1 50 VAL HA 1 51 GLU H . . 3.130 2.221 2.123 2.404 . 0 0 "[ . 1 . 2]" 1
294 1 51 GLU HA 1 52 CYS H . . 3.080 2.182 2.136 2.263 . 0 0 "[ . 1 . 2]" 1
295 1 52 CYS HA 1 53 ARG H . . 3.170 2.188 2.123 2.271 . 0 0 "[ . 1 . 2]" 1
296 1 54 GLU H 1 55 LEU H . . 3.850 2.549 2.428 2.686 . 0 0 "[ . 1 . 2]" 1
297 1 54 GLU H 1 54 GLU QG . . 4.810 3.844 2.007 4.151 . 0 0 "[ . 1 . 2]" 1
298 1 54 GLU H 1 54 GLU QB . . 3.560 2.300 2.166 2.728 . 0 0 "[ . 1 . 2]" 1
299 1 53 ARG H 1 54 GLU H . . 4.370 2.584 2.361 2.777 . 0 0 "[ . 1 . 2]" 1
300 1 55 LEU H 1 55 LEU QB . . 3.260 2.372 2.247 2.656 . 0 0 "[ . 1 . 2]" 1
301 1 55 LEU MD1 1 56 ARG H . . 4.150 3.563 3.193 3.780 . 0 0 "[ . 1 . 2]" 1
302 1 55 LEU H 1 56 ARG H . . 3.740 3.924 3.679 4.067 0.327 18 0 "[ . 1 . 2]" 1
303 1 57 PRO HA 1 58 ASP H . . 3.510 3.421 3.356 3.516 0.006 5 0 "[ . 1 . 2]" 1
304 1 58 ASP H 1 58 ASP QB . . 3.650 2.410 2.200 2.585 . 0 0 "[ . 1 . 2]" 1
305 1 58 ASP H 1 59 VAL HB . . 4.520 4.654 4.547 4.730 0.210 15 0 "[ . 1 . 2]" 1
306 1 58 ASP H 1 59 VAL H . . 4.180 2.573 2.422 2.676 . 0 0 "[ . 1 . 2]" 1
307 1 59 VAL H 1 60 PHE H . . 3.780 2.849 2.616 3.078 . 0 0 "[ . 1 . 2]" 1
308 1 58 ASP QB 1 59 VAL H . . 4.530 3.005 2.711 3.859 . 0 0 "[ . 1 . 2]" 1
309 1 59 VAL H 1 59 VAL HB . . 3.800 2.416 2.318 2.526 . 0 0 "[ . 1 . 2]" 1
310 1 59 VAL HB 1 60 PHE H . . 4.120 3.221 2.510 4.068 . 0 0 "[ . 1 . 2]" 1
311 1 59 VAL QG 1 60 PHE H . . 4.500 2.902 1.912 3.471 . 0 0 "[ . 1 . 2]" 1
312 1 61 GLY H 1 62 ALA H . . 3.980 2.762 2.410 3.465 . 0 0 "[ . 1 . 2]" 1
313 1 24 GLY H 1 25 VAL H . . 3.580 2.474 2.338 2.610 . 0 0 "[ . 1 . 2]" 1
314 1 23 LEU H 1 25 VAL H . . 4.100 3.800 3.608 4.108 0.008 4 0 "[ . 1 . 2]" 1
315 1 25 VAL H 1 25 VAL QG . . 3.480 2.150 2.059 2.367 . 0 0 "[ . 1 . 2]" 1
316 1 6 LEU H 1 6 LEU MD2 . . 4.240 4.304 4.274 4.330 0.090 13 0 "[ . 1 . 2]" 1
317 1 7 SER H 1 7 SER QB . . 3.580 2.526 2.256 2.596 . 0 0 "[ . 1 . 2]" 1
318 1 9 TYR HB2 1 10 LEU H . . 4.500 3.887 3.769 3.967 . 0 0 "[ . 1 . 2]" 1
319 1 10 LEU MD2 1 16 GLN HE22 . . 4.150 3.540 3.147 4.451 0.301 18 0 "[ . 1 . 2]" 1
320 1 22 ALA MB 1 23 LEU H . . 3.530 2.690 2.430 2.928 . 0 0 "[ . 1 . 2]" 1
321 1 29 ALA MB 1 30 ILE H . . 3.560 2.260 2.107 2.467 . 0 0 "[ . 1 . 2]" 1
322 1 2 LYS H 1 2 LYS QB . . 2.680 2.666 2.417 3.005 0.325 3 0 "[ . 1 . 2]" 1
323 1 3 LYS H 1 3 LYS QG . . 3.960 2.381 1.860 3.260 . 0 0 "[ . 1 . 2]" 1
324 1 3 LYS HA 1 3 LYS QG . . 3.650 2.896 2.322 3.489 . 0 0 "[ . 1 . 2]" 1
325 1 3 LYS QB 1 3 LYS QE . . 4.470 3.035 1.909 3.751 . 0 0 "[ . 1 . 2]" 1
326 1 3 LYS QE 1 3 LYS QG . . 3.270 2.385 2.177 2.989 . 0 0 "[ . 1 . 2]" 1
327 1 4 ILE QG 1 9 TYR QD . . 4.860 3.944 3.597 4.252 . 0 0 "[ . 1 . 2]" 1
328 1 4 ILE MD 1 44 LEU QB . . 3.470 2.789 2.145 3.567 0.097 18 0 "[ . 1 . 2]" 1
329 1 6 LEU H 1 6 LEU QB . . 3.040 2.235 2.211 2.254 . 0 0 "[ . 1 . 2]" 1
330 1 6 LEU QB 1 6 LEU MD1 . . 2.540 2.378 2.337 2.428 . 0 0 "[ . 1 . 2]" 1
331 1 6 LEU QB 1 6 LEU MD2 . . 2.720 2.139 2.122 2.171 . 0 0 "[ . 1 . 2]" 1
332 1 6 LEU QB 1 7 SER H . . 3.590 2.364 2.228 2.641 . 0 0 "[ . 1 . 2]" 1
333 1 6 LEU MD2 1 33 MET QB . . 3.960 2.815 2.332 3.301 . 0 0 "[ . 1 . 2]" 1
334 1 6 LEU MD2 1 33 MET QG . . 4.810 4.471 4.028 4.893 0.083 4 0 "[ . 1 . 2]" 1
335 1 8 LYS HA 1 11 GLU QB . . 3.570 2.777 2.232 3.351 . 0 0 "[ . 1 . 2]" 1
336 1 9 TYR QE 1 19 LEU QB . . 3.820 2.124 1.824 2.531 . 0 0 "[ . 1 . 2]" 1
337 1 10 LEU H 1 10 LEU QB . . 3.250 2.441 2.390 2.520 . 0 0 "[ . 1 . 2]" 1
338 1 10 LEU QB 1 10 LEU MD2 . . 2.960 2.396 2.353 2.449 . 0 0 "[ . 1 . 2]" 1
339 1 11 GLU H 1 11 GLU QB . . 3.330 2.444 2.356 2.556 . 0 0 "[ . 1 . 2]" 1
340 1 11 GLU QB 1 12 GLU HA . . 3.680 3.784 3.693 3.867 0.187 9 0 "[ . 1 . 2]" 1
341 1 14 GLY QA 1 18 ALA MB . . 3.780 2.733 2.366 3.094 . 0 0 "[ . 1 . 2]" 1
342 1 16 GLN HA 1 16 GLN QG . . 3.730 2.536 2.470 2.609 . 0 0 "[ . 1 . 2]" 1
343 1 16 GLN HA 1 19 LEU QB . . 3.850 2.606 2.301 3.023 . 0 0 "[ . 1 . 2]" 1
344 1 16 GLN QG 1 30 ILE MG . . 4.110 2.647 2.217 3.077 . 0 0 "[ . 1 . 2]" 1
345 1 19 LEU H 1 19 LEU QB . . 3.370 2.263 2.217 2.310 . 0 0 "[ . 1 . 2]" 1
346 1 19 LEU QB 1 19 LEU MD1 . . 2.940 2.429 2.407 2.462 . 0 0 "[ . 1 . 2]" 1
347 1 19 LEU QB 1 30 ILE MD . . 3.570 3.218 2.241 3.553 . 0 0 "[ . 1 . 2]" 1
348 1 20 ALA HA 1 23 LEU QB . . 4.660 2.715 2.281 3.131 . 0 0 "[ . 1 . 2]" 1
349 1 23 LEU H 1 23 LEU QB . . 3.190 2.510 2.471 2.569 . 0 0 "[ . 1 . 2]" 1
350 1 23 LEU QB 1 23 LEU MD1 . . 2.750 2.149 2.122 2.165 . 0 0 "[ . 1 . 2]" 1
351 1 23 LEU QB 1 23 LEU MD2 . . 2.630 2.418 2.379 2.458 . 0 0 "[ . 1 . 2]" 1
352 1 23 LEU QB 1 24 GLY H . . 4.310 3.065 2.857 3.255 . 0 0 "[ . 1 . 2]" 1
353 1 27 GLN HA 1 30 ILE QG . . 4.640 3.037 2.258 4.340 . 0 0 "[ . 1 . 2]" 1
354 1 30 ILE H 1 30 ILE QG . . 3.350 2.373 1.931 3.355 0.005 20 0 "[ . 1 . 2]" 1
355 1 30 ILE QG 1 30 ILE MG . . 2.890 2.275 2.096 2.453 . 0 0 "[ . 1 . 2]" 1
356 1 32 GLN H 1 32 GLN QG . . 4.510 3.262 2.312 4.091 . 0 0 "[ . 1 . 2]" 1
357 1 32 GLN HA 1 32 GLN QG . . 3.630 2.655 2.366 3.038 . 0 0 "[ . 1 . 2]" 1
358 1 33 MET ME 1 54 GLU QG . . 2.930 2.908 2.606 3.091 0.161 11 0 "[ . 1 . 2]" 1
359 1 40 ILE HA 1 40 ILE QG . . 3.490 3.039 2.956 3.125 . 0 0 "[ . 1 . 2]" 1
360 1 40 ILE MG 1 54 GLU QB . . 3.560 2.118 1.769 2.597 . 0 0 "[ . 1 . 2]" 1
361 1 40 ILE MG 1 54 GLU QG . . 4.060 2.661 1.762 3.550 . 0 0 "[ . 1 . 2]" 1
362 1 41 ASP H 1 41 ASP QB . . 3.350 2.472 2.267 3.048 . 0 0 "[ . 1 . 2]" 1
363 1 42 ILE QG 1 42 ILE MG . . 3.040 2.332 2.306 2.364 . 0 0 "[ . 1 . 2]" 1
364 1 43 GLU QB 1 45 TYR QE . . 4.390 3.509 2.425 4.489 0.099 18 0 "[ . 1 . 2]" 1
365 1 44 LEU H 1 44 LEU QB . . 3.150 2.257 2.144 2.377 . 0 0 "[ . 1 . 2]" 1
366 1 44 LEU MD1 1 48 GLY QA . . 4.380 2.941 1.853 4.026 . 0 0 "[ . 1 . 2]" 1
367 1 45 TYR HB2 1 49 ARG QB . . 4.020 2.351 2.022 2.738 . 0 0 "[ . 1 . 2]" 1
368 1 45 TYR QE 1 51 GLU QB . . 3.900 2.177 1.737 3.487 . 0 0 "[ . 1 . 2]" 1
369 1 47 ASP H 1 47 ASP QB . . 3.480 2.533 2.444 2.653 . 0 0 "[ . 1 . 2]" 1
370 1 49 ARG H 1 49 ARG QB . . 3.360 2.267 2.162 2.353 . 0 0 "[ . 1 . 2]" 1
371 1 51 GLU QB 1 52 CYS H . . 3.750 3.583 2.863 3.882 0.132 7 0 "[ . 1 . 2]" 1
372 1 54 GLU HA 1 54 GLU QG . . 3.480 2.924 2.612 3.305 . 0 0 "[ . 1 . 2]" 1
373 1 56 ARG QB 1 57 PRO QD . . 3.390 2.675 2.028 3.339 . 0 0 "[ . 1 . 2]" 1
374 1 60 PHE H 1 60 PHE QB . . 3.650 2.726 2.297 3.475 . 0 0 "[ . 1 . 2]" 1
375 1 60 PHE QB 1 62 ALA MB . . 4.640 4.304 2.440 5.015 0.375 18 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 30
_Distance_constraint_stats_list.Viol_count 93
_Distance_constraint_stats_list.Viol_total 310.926
_Distance_constraint_stats_list.Viol_max 0.361
_Distance_constraint_stats_list.Viol_rms 0.0735
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0259
_Distance_constraint_stats_list.Viol_average_violations_only 0.1672
_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 LYS 0.105 0.105 16 0 "[ . 1 . 2]"
1 4 ILE 11.257 0.361 12 0 "[ . 1 . 2]"
1 5 PRO 7.573 0.358 2 0 "[ . 1 . 2]"
1 6 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 TYR 3.934 0.361 12 0 "[ . 1 . 2]"
1 10 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 GLU 0.332 0.108 7 0 "[ . 1 . 2]"
1 12 GLU 0.332 0.108 7 0 "[ . 1 . 2]"
1 13 HIS 0.327 0.128 3 0 "[ . 1 . 2]"
1 14 GLY 0.076 0.040 11 0 "[ . 1 . 2]"
1 16 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 SER 3.082 0.291 4 0 "[ . 1 . 2]"
1 31 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 ASP 0.061 0.061 12 0 "[ . 1 . 2]"
1 42 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 TYR 0.382 0.099 5 0 "[ . 1 . 2]"
1 47 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 ARG 0.382 0.099 5 0 "[ . 1 . 2]"
1 52 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 GLU 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 4 ILE HB 1 5 PRO HD3 4.470 . 4.470 4.578 4.515 4.621 0.151 10 0 "[ . 1 . 2]" 2
2 1 16 GLN HA 1 16 GLN HG2 4.250 . 4.250 3.585 2.579 3.821 . 0 0 "[ . 1 . 2]" 2
3 1 3 LYS HA 1 3 LYS HG2 4.160 . 4.160 3.164 2.408 4.265 0.105 16 0 "[ . 1 . 2]" 2
4 1 4 ILE MD 1 5 PRO HD3 4.750 . 4.750 5.021 4.906 5.108 0.358 2 0 "[ . 1 . 2]" 2
5 1 6 LEU HA 1 9 TYR HB3 4.050 . 4.050 2.903 2.514 3.232 . 0 0 "[ . 1 . 2]" 2
6 1 9 TYR HA 1 13 HIS HB3 4.770 . 4.770 4.281 3.580 4.898 0.128 3 0 "[ . 1 . 2]" 2
7 1 4 ILE MD 1 9 TYR HB3 4.580 . 4.580 4.764 4.652 4.941 0.361 12 0 "[ . 1 . 2]" 2
8 1 11 GLU HB2 1 12 GLU HA 4.330 . 4.330 4.278 4.089 4.438 0.108 7 0 "[ . 1 . 2]" 2
9 1 28 SER HA 1 28 SER HB2 2.770 . 2.770 2.806 2.467 3.061 0.291 4 0 "[ . 1 . 2]" 2
10 1 54 GLU HA 1 54 GLU HG2 3.960 . 3.960 3.736 3.327 3.917 . 0 0 "[ . 1 . 2]" 2
11 1 42 ILE MD 1 52 CYS HB3 4.260 . 4.260 3.796 3.499 4.076 . 0 0 "[ . 1 . 2]" 2
12 1 45 TYR HB3 1 49 ARG HB3 4.950 . 4.950 4.124 3.071 5.049 0.099 5 0 "[ . 1 . 2]" 2
13 1 45 TYR HB3 1 49 ARG HB2 4.950 . 4.950 4.252 3.311 5.029 0.079 9 0 "[ . 1 . 2]" 2
14 1 45 TYR HB2 1 49 ARG HB2 4.580 . 4.580 3.166 2.147 3.968 . 0 0 "[ . 1 . 2]" 2
15 1 16 GLN HA 1 19 LEU HB2 4.690 . 4.690 3.599 3.224 4.116 . 0 0 "[ . 1 . 2]" 2
16 1 6 LEU H 1 6 LEU HB2 3.470 . 3.470 2.483 2.398 2.554 . 0 0 "[ . 1 . 2]" 2
17 1 6 LEU HB2 1 7 SER H 4.370 . 4.370 3.775 3.642 3.958 . 0 0 "[ . 1 . 2]" 2
18 1 9 TYR H 1 9 TYR HB3 3.470 . 3.470 2.523 2.446 2.614 . 0 0 "[ . 1 . 2]" 2
19 1 9 TYR HB3 1 10 LEU H 3.930 . 3.930 2.605 2.456 2.730 . 0 0 "[ . 1 . 2]" 2
20 1 10 LEU H 1 10 LEU HB2 3.870 . 3.870 2.483 2.427 2.571 . 0 0 "[ . 1 . 2]" 2
21 1 11 GLU H 1 11 GLU HB2 3.860 . 3.860 2.484 2.387 2.609 . 0 0 "[ . 1 . 2]" 2
22 1 31 SER H 1 31 SER HB2 3.500 . 3.500 2.539 2.462 2.683 . 0 0 "[ . 1 . 2]" 2
23 1 41 ASP H 1 41 ASP HB2 3.820 . 3.820 2.855 2.451 3.881 0.061 12 0 "[ . 1 . 2]" 2
24 1 44 LEU H 1 44 LEU HB2 3.830 . 3.830 2.551 2.167 2.935 . 0 0 "[ . 1 . 2]" 2
25 1 47 ASP H 1 47 ASP HB2 4.060 . 4.060 3.650 3.611 3.696 . 0 0 "[ . 1 . 2]" 2
26 1 45 TYR HB3 1 47 ASP H 3.840 . 3.840 3.005 2.670 3.300 . 0 0 "[ . 1 . 2]" 2
27 1 5 PRO HB2 1 6 LEU H 4.160 . 4.160 3.779 3.639 3.937 . 0 0 "[ . 1 . 2]" 2
28 1 7 SER H 1 7 SER HB2 3.580 . 3.580 2.932 2.519 3.562 . 0 0 "[ . 1 . 2]" 2
29 1 13 HIS HB3 1 14 GLY H 4.260 . 4.260 3.694 3.145 4.300 0.040 11 0 "[ . 1 . 2]" 2
30 1 49 ARG H 1 49 ARG HB2 3.840 . 3.840 2.443 2.184 2.645 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 28
_Distance_constraint_stats_list.Viol_count 8
_Distance_constraint_stats_list.Viol_total 5.652
_Distance_constraint_stats_list.Viol_max 0.072
_Distance_constraint_stats_list.Viol_rms 0.0047
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0353
_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 5 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 SER 0.143 0.072 3 0 "[ . 1 . 2]"
1 8 LYS 0.084 0.045 2 0 "[ . 1 . 2]"
1 9 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 GLU 0.143 0.072 3 0 "[ . 1 . 2]"
1 12 GLU 0.084 0.045 2 0 "[ . 1 . 2]"
1 16 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 SER 0.056 0.029 9 0 "[ . 1 . 2]"
1 29 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 GLN 0.056 0.029 9 0 "[ . 1 . 2]"
1 33 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ALA 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 5 PRO O 1 9 TYR H . . 2.500 2.039 1.970 2.122 . 0 0 "[ . 1 . 2]" 3
2 1 5 PRO O 1 9 TYR N . . 3.500 2.932 2.857 3.009 . 0 0 "[ . 1 . 2]" 3
3 1 6 LEU O 1 10 LEU H . . 2.500 2.066 1.944 2.205 . 0 0 "[ . 1 . 2]" 3
4 1 6 LEU O 1 10 LEU N . . 3.500 2.979 2.817 3.131 . 0 0 "[ . 1 . 2]" 3
5 1 7 SER O 1 11 GLU H . . 2.500 2.306 2.062 2.572 0.072 3 0 "[ . 1 . 2]" 3
6 1 7 SER O 1 11 GLU N . . 3.500 3.075 2.824 3.429 . 0 0 "[ . 1 . 2]" 3
7 1 8 LYS O 1 12 GLU H . . 2.500 2.247 2.042 2.545 0.045 2 0 "[ . 1 . 2]" 3
8 1 8 LYS O 1 12 GLU N . . 3.500 3.128 2.844 3.489 . 0 0 "[ . 1 . 2]" 3
9 1 16 GLN O 1 20 ALA H . . 2.500 2.107 2.029 2.245 . 0 0 "[ . 1 . 2]" 3
10 1 16 GLN O 1 20 ALA N . . 3.500 3.052 2.940 3.200 . 0 0 "[ . 1 . 2]" 3
11 1 17 SER O 1 21 ALA H . . 2.500 2.075 2.000 2.163 . 0 0 "[ . 1 . 2]" 3
12 1 17 SER O 1 21 ALA N . . 3.500 2.942 2.836 3.050 . 0 0 "[ . 1 . 2]" 3
13 1 18 ALA O 1 22 ALA H . . 2.500 2.157 2.081 2.305 . 0 0 "[ . 1 . 2]" 3
14 1 18 ALA O 1 22 ALA N . . 3.500 3.006 2.893 3.190 . 0 0 "[ . 1 . 2]" 3
15 1 19 LEU O 1 23 LEU H . . 2.500 2.079 1.990 2.204 . 0 0 "[ . 1 . 2]" 3
16 1 19 LEU O 1 23 LEU N . . 3.500 2.935 2.826 3.056 . 0 0 "[ . 1 . 2]" 3
17 1 27 GLN O 1 31 SER H . . 2.500 2.004 1.907 2.240 . 0 0 "[ . 1 . 2]" 3
18 1 27 GLN O 1 31 SER N . . 3.500 2.937 2.828 3.204 . 0 0 "[ . 1 . 2]" 3
19 1 28 SER O 1 32 GLN H . . 2.500 2.264 2.008 2.529 0.029 9 0 "[ . 1 . 2]" 3
20 1 28 SER O 1 32 GLN N . . 3.500 3.108 2.789 3.403 . 0 0 "[ . 1 . 2]" 3
21 1 29 ALA O 1 33 MET H . . 2.500 2.156 1.974 2.279 . 0 0 "[ . 1 . 2]" 3
22 1 29 ALA O 1 33 MET N . . 3.500 3.061 2.882 3.204 . 0 0 "[ . 1 . 2]" 3
23 1 30 ILE O 1 34 VAL H . . 2.500 2.114 2.005 2.327 . 0 0 "[ . 1 . 2]" 3
24 1 30 ILE O 1 34 VAL N . . 3.500 2.985 2.839 3.158 . 0 0 "[ . 1 . 2]" 3
25 1 31 SER O 1 35 ARG H . . 2.500 2.028 1.949 2.147 . 0 0 "[ . 1 . 2]" 3
26 1 31 SER O 1 35 ARG N . . 3.500 2.909 2.791 3.094 . 0 0 "[ . 1 . 2]" 3
27 1 32 GLN O 1 36 ALA H . . 2.500 2.151 2.049 2.280 . 0 0 "[ . 1 . 2]" 3
28 1 32 GLN O 1 36 ALA N . . 3.500 2.887 2.776 3.059 . 0 0 "[ . 1 . 2]" 3
stop_
save_
Contact the webmaster for help, if required. Friday, May 3, 2024 7:35:16 AM GMT (wattos1)