NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
408210 |
1ytp   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ytp
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 294
_Distance_constraint_stats_list.Viol_count 357
_Distance_constraint_stats_list.Viol_total 587.757
_Distance_constraint_stats_list.Viol_max 0.389
_Distance_constraint_stats_list.Viol_rms 0.0253
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0050
_Distance_constraint_stats_list.Viol_average_violations_only 0.0823
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ASP 1.717 0.389 2 0 "[ . 1 . 2]"
1 2 ARG 1.778 0.389 2 0 "[ . 1 . 2]"
1 3 ILE 3.164 0.151 16 0 "[ . 1 . 2]"
1 4 ALA 2.272 0.151 16 0 "[ . 1 . 2]"
1 5 THR 2.531 0.247 2 0 "[ . 1 . 2]"
1 6 ASN 3.013 0.247 2 0 "[ . 1 . 2]"
1 7 CYS 0.169 0.169 12 0 "[ . 1 . 2]"
1 8 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ALA 0.178 0.063 15 0 "[ . 1 . 2]"
1 10 GLY 0.503 0.169 12 0 "[ . 1 . 2]"
1 11 THR 0.078 0.036 8 0 "[ . 1 . 2]"
1 12 LYS 0.591 0.118 8 0 "[ . 1 . 2]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 CYS 0.987 0.125 12 0 "[ . 1 . 2]"
1 15 LYS 0.893 0.125 12 0 "[ . 1 . 2]"
1 16 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 PHE 2.134 0.146 11 0 "[ . 1 . 2]"
1 18 SER 5.282 0.199 13 0 "[ . 1 . 2]"
1 19 ASP 5.926 0.269 16 0 "[ . 1 . 2]"
1 20 ASP 6.722 0.269 16 0 "[ . 1 . 2]"
1 21 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 THR 1.122 0.076 8 0 "[ . 1 . 2]"
1 23 PHE 2.037 0.104 2 0 "[ . 1 . 2]"
1 24 VAL 2.543 0.146 11 0 "[ . 1 . 2]"
1 25 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 GLU 0.160 0.081 8 0 "[ . 1 . 2]"
1 27 GLY 0.153 0.081 8 0 "[ . 1 . 2]"
1 28 GLU 0.154 0.118 8 0 "[ . 1 . 2]"
1 29 SER 0.916 0.117 2 0 "[ . 1 . 2]"
1 30 ASP 0.827 0.176 8 0 "[ . 1 . 2]"
1 31 PRO 0.389 0.288 2 0 "[ . 1 . 2]"
1 32 ARG 0.432 0.176 8 0 "[ . 1 . 2]"
1 33 ASN 0.555 0.288 2 0 "[ . 1 . 2]"
1 34 PRO 0.596 0.181 12 0 "[ . 1 . 2]"
1 35 LYS 0.633 0.181 12 0 "[ . 1 . 2]"
1 36 ALA 0.257 0.113 10 0 "[ . 1 . 2]"
1 37 CYS 0.223 0.113 10 0 "[ . 1 . 2]"
1 38 PRO 0.694 0.222 7 0 "[ . 1 . 2]"
1 39 ARG 1.044 0.222 7 0 "[ . 1 . 2]"
1 40 ASN 0.679 0.277 7 0 "[ . 1 . 2]"
1 41 ALA 0.381 0.277 7 0 "[ . 1 . 2]"
1 42 ASP 1.178 0.262 9 0 "[ . 1 . 2]"
1 43 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 ARG 0.074 0.039 11 0 "[ . 1 . 2]"
1 45 ILE 2.320 0.262 9 0 "[ . 1 . 2]"
1 46 ALA 2.024 0.162 6 0 "[ . 1 . 2]"
1 47 TYR 0.676 0.100 14 0 "[ . 1 . 2]"
1 48 GLY 0.036 0.036 12 0 "[ . 1 . 2]"
1 49 ILE 0.021 0.016 10 0 "[ . 1 . 2]"
1 50 CYS 0.045 0.021 2 0 "[ . 1 . 2]"
1 51 PRO 0.336 0.136 20 0 "[ . 1 . 2]"
1 52 LEU 0.336 0.136 20 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 ASP HA 1 2 ARG H 2.300 . 2.500 2.485 2.207 2.889 0.389 2 0 "[ . 1 . 2]" 1
2 1 2 ARG H 1 3 ILE H 4.500 . 5.200 4.048 2.621 4.590 . 0 0 "[ . 1 . 2]" 1
3 1 2 ARG HA 1 3 ILE H 2.300 . 2.500 2.253 2.133 2.533 0.033 9 0 "[ . 1 . 2]" 1
4 1 3 ILE MD 1 16 TYR QD 4.000 . 6.700 4.178 3.346 5.617 . 0 0 "[ . 1 . 2]" 1
5 1 3 ILE MD 1 16 TYR QE 3.500 . 6.200 2.656 1.967 4.405 . 0 0 "[ . 1 . 2]" 1
6 1 3 ILE MD 1 47 TYR HA 4.500 . 5.200 4.536 3.784 5.233 0.033 13 0 "[ . 1 . 2]" 1
7 1 3 ILE MD 1 45 ILE MG 4.500 . 5.200 4.294 3.575 5.096 . 0 0 "[ . 1 . 2]" 1
8 1 3 ILE MG 1 16 TYR QD 4.500 . 7.200 2.918 2.437 3.802 . 0 0 "[ . 1 . 2]" 1
9 1 3 ILE MG 1 16 TYR QE 4.500 . 7.200 2.689 1.845 4.005 . 0 0 "[ . 1 . 2]" 1
10 1 3 ILE MG 1 47 TYR HA 4.000 . 4.700 2.119 1.680 4.738 0.038 1 0 "[ . 1 . 2]" 1
11 1 3 ILE MG 1 45 ILE MG 4.500 . 5.200 2.709 1.829 3.604 . 0 0 "[ . 1 . 2]" 1
12 1 3 ILE H 1 4 ALA H 4.500 . 5.200 4.411 4.053 4.587 . 0 0 "[ . 1 . 2]" 1
13 1 3 ILE HA 1 4 ALA H 2.300 . 2.500 2.136 2.077 2.218 . 0 0 "[ . 1 . 2]" 1
14 1 3 ILE HB 1 4 ALA H 3.500 . 3.900 4.014 3.980 4.051 0.151 16 0 "[ . 1 . 2]" 1
15 1 3 ILE QG 1 4 ALA H 3.500 . 4.900 2.606 2.311 4.189 . 0 0 "[ . 1 . 2]" 1
16 1 3 ILE MG 1 4 ALA H 4.500 . 5.200 3.945 2.333 4.177 . 0 0 "[ . 1 . 2]" 1
17 1 3 ILE MD 1 4 ALA H 4.500 . 5.200 4.040 2.072 5.001 . 0 0 "[ . 1 . 2]" 1
18 1 3 ILE MG 1 4 ALA HA 4.500 . 5.200 4.393 3.930 4.571 . 0 0 "[ . 1 . 2]" 1
19 1 4 ALA HA 1 41 ALA MB 4.500 . 5.200 3.153 2.160 4.204 . 0 0 "[ . 1 . 2]" 1
20 1 4 ALA MB 1 41 ALA MB 4.500 . 5.200 2.442 1.863 3.860 . 0 0 "[ . 1 . 2]" 1
21 1 4 ALA HA 1 5 THR H 2.300 . 2.500 2.141 2.111 2.214 . 0 0 "[ . 1 . 2]" 1
22 1 4 ALA MB 1 5 THR H 4.000 . 4.700 3.264 3.050 3.568 . 0 0 "[ . 1 . 2]" 1
23 1 5 THR H 1 41 ALA MB 4.000 . 4.700 2.710 1.787 3.675 . 0 0 "[ . 1 . 2]" 1
24 1 5 THR H 1 45 ILE MG 4.000 . 4.500 2.983 2.043 3.540 . 0 0 "[ . 1 . 2]" 1
25 1 4 ALA MB 1 5 THR HA 4.500 . 5.200 4.026 3.917 4.198 . 0 0 "[ . 1 . 2]" 1
26 1 3 ILE QG 1 5 THR HB 4.000 . 5.700 3.197 2.901 5.713 0.013 1 0 "[ . 1 . 2]" 1
27 1 3 ILE MD 1 5 THR HB 4.000 . 4.700 3.574 3.130 4.807 0.107 1 0 "[ . 1 . 2]" 1
28 1 3 ILE MG 1 5 THR HB 4.500 . 5.200 4.437 2.463 4.960 . 0 0 "[ . 1 . 2]" 1
29 1 5 THR MG 1 45 ILE MG 3.000 . 3.300 1.862 1.503 2.589 . 0 0 "[ . 1 . 2]" 1
30 1 5 THR MG 1 45 ILE MD 3.500 . 3.900 3.535 3.081 3.807 . 0 0 "[ . 1 . 2]" 1
31 1 5 THR MG 1 9 ALA MB 4.500 . 5.200 3.823 3.635 3.996 . 0 0 "[ . 1 . 2]" 1
32 1 5 THR MG 1 45 ILE QG 4.500 . 6.200 3.155 2.754 3.991 . 0 0 "[ . 1 . 2]" 1
33 1 5 THR MG 1 16 TYR QE 4.000 . 6.700 2.391 2.012 2.667 . 0 0 "[ . 1 . 2]" 1
34 1 5 THR MG 1 16 TYR QD 4.000 . 6.700 2.978 2.630 3.289 . 0 0 "[ . 1 . 2]" 1
35 1 5 THR HA 1 6 ASN H 2.500 . 2.700 2.813 2.714 2.947 0.247 2 0 "[ . 1 . 2]" 1
36 1 5 THR MG 1 6 ASN H 3.500 . 3.900 2.584 2.350 2.906 . 0 0 "[ . 1 . 2]" 1
37 1 6 ASN H 1 9 ALA MB 3.500 . 3.900 2.545 1.912 2.937 . 0 0 "[ . 1 . 2]" 1
38 1 6 ASN H 1 45 ILE MD 4.500 . 5.200 4.705 4.507 4.902 . 0 0 "[ . 1 . 2]" 1
39 1 6 ASN HA 1 45 ILE MD 2.500 . 2.700 2.725 2.578 2.793 0.093 3 0 "[ . 1 . 2]" 1
40 1 6 ASN HA 1 7 CYS H 2.700 . 3.000 2.672 2.433 2.918 . 0 0 "[ . 1 . 2]" 1
41 1 6 ASN QB 1 7 CYS H 3.000 . 4.300 2.127 1.551 2.463 . 0 0 "[ . 1 . 2]" 1
42 1 7 CYS H 1 45 ILE MD 4.000 . 4.700 3.533 2.970 3.865 . 0 0 "[ . 1 . 2]" 1
43 1 7 CYS H 1 8 CYS H 2.800 . 3.100 2.823 2.559 2.990 . 0 0 "[ . 1 . 2]" 1
44 1 7 CYS HA 1 8 CYS H 4.500 . 5.200 3.552 3.519 3.590 . 0 0 "[ . 1 . 2]" 1
45 1 7 CYS HB3 1 8 CYS H 4.000 . 4.700 3.726 3.485 3.947 . 0 0 "[ . 1 . 2]" 1
46 1 7 CYS HB2 1 8 CYS H 3.500 . 3.900 2.461 2.155 2.680 . 0 0 "[ . 1 . 2]" 1
47 1 8 CYS HA 1 28 GLU QB 4.000 . 5.500 4.009 3.591 4.767 . 0 0 "[ . 1 . 2]" 1
48 1 8 CYS HA 1 28 GLU QG 4.000 . 5.500 2.032 1.607 3.098 . 0 0 "[ . 1 . 2]" 1
49 1 8 CYS H 1 9 ALA H 2.800 . 3.100 2.753 2.623 2.889 . 0 0 "[ . 1 . 2]" 1
50 1 8 CYS HA 1 9 ALA H 4.500 . 5.200 3.560 3.537 3.581 . 0 0 "[ . 1 . 2]" 1
51 1 8 CYS HB2 1 9 ALA H 4.000 . 4.700 3.778 3.424 3.971 . 0 0 "[ . 1 . 2]" 1
52 1 8 CYS HB3 1 9 ALA H 3.000 . 3.300 2.484 2.155 2.654 . 0 0 "[ . 1 . 2]" 1
53 1 9 ALA MB 1 37 CYS HB3 4.000 . 4.700 3.451 2.397 4.704 0.004 18 0 "[ . 1 . 2]" 1
54 1 9 ALA MB 1 37 CYS HB2 4.000 . 4.700 3.357 2.085 4.657 . 0 0 "[ . 1 . 2]" 1
55 1 9 ALA H 1 10 GLY H 2.600 . 2.900 2.657 2.367 2.963 0.063 15 0 "[ . 1 . 2]" 1
56 1 9 ALA MB 1 10 GLY H 4.000 . 4.700 3.091 1.657 3.642 . 0 0 "[ . 1 . 2]" 1
57 1 7 CYS HA 1 10 GLY H 4.000 . 4.500 3.879 3.309 4.669 0.169 12 0 "[ . 1 . 2]" 1
58 1 5 THR MG 1 10 GLY H 4.000 . 4.500 4.251 3.571 4.566 0.066 6 0 "[ . 1 . 2]" 1
59 1 10 GLY QA 1 11 THR H 2.500 . 3.700 2.143 2.069 2.256 . 0 0 "[ . 1 . 2]" 1
60 1 11 THR H 1 16 TYR QE 4.000 . 6.700 2.695 2.037 3.212 . 0 0 "[ . 1 . 2]" 1
61 1 11 THR H 1 12 LYS H 4.500 . 5.200 4.477 3.994 4.598 . 0 0 "[ . 1 . 2]" 1
62 1 11 THR HA 1 12 LYS H 2.500 . 2.700 2.164 2.127 2.222 . 0 0 "[ . 1 . 2]" 1
63 1 11 THR MG 1 12 LYS H 3.000 . 3.300 2.518 2.212 2.738 . 0 0 "[ . 1 . 2]" 1
64 1 12 LYS H 1 13 GLY H 4.500 . 5.200 4.534 4.231 4.597 . 0 0 "[ . 1 . 2]" 1
65 1 12 LYS HA 1 13 GLY H 2.500 . 2.700 2.154 2.117 2.180 . 0 0 "[ . 1 . 2]" 1
66 1 12 LYS QB 1 13 GLY H 4.000 . 5.700 3.571 3.014 3.970 . 0 0 "[ . 1 . 2]" 1
67 1 13 GLY H 1 14 CYS H 3.500 . 3.900 2.975 2.393 3.191 . 0 0 "[ . 1 . 2]" 1
68 1 13 GLY QA 1 14 CYS H 3.500 . 4.900 2.730 2.676 2.802 . 0 0 "[ . 1 . 2]" 1
69 1 12 LYS HA 1 14 CYS H 3.500 . 3.900 3.760 3.610 3.976 0.076 5 0 "[ . 1 . 2]" 1
70 1 11 THR HA 1 14 CYS H 4.500 . 5.200 5.078 4.949 5.236 0.036 8 0 "[ . 1 . 2]" 1
71 1 11 THR MG 1 14 CYS H 3.500 . 3.900 3.674 3.436 3.936 0.036 8 0 "[ . 1 . 2]" 1
72 1 14 CYS QB 1 50 CYS HB3 3.500 . 4.900 3.646 2.909 4.248 . 0 0 "[ . 1 . 2]" 1
73 1 14 CYS QB 1 50 CYS HB2 4.500 . 6.200 4.339 4.072 4.603 . 0 0 "[ . 1 . 2]" 1
74 1 14 CYS QB 1 50 CYS HA 4.500 . 6.200 2.859 2.422 3.228 . 0 0 "[ . 1 . 2]" 1
75 1 14 CYS HA 1 15 LYS H 2.300 . 2.500 2.145 2.107 2.189 . 0 0 "[ . 1 . 2]" 1
76 1 14 CYS QB 1 15 LYS H 2.500 . 3.700 3.508 3.191 3.825 0.125 12 0 "[ . 1 . 2]" 1
77 1 10 GLY QA 1 16 TYR QE 3.500 . 6.500 2.491 2.108 2.794 . 0 0 "[ . 1 . 2]" 1
78 1 15 LYS HA 1 16 TYR H 2.300 . 2.500 2.148 2.103 2.191 . 0 0 "[ . 1 . 2]" 1
79 1 16 TYR QD 1 49 ILE H 4.500 . 6.500 4.903 4.686 5.117 . 0 0 "[ . 1 . 2]" 1
80 1 16 TYR QD 1 17 PHE H 4.500 . 6.500 4.180 4.006 4.302 . 0 0 "[ . 1 . 2]" 1
81 1 16 TYR QD 1 27 GLY H 4.000 . 6.000 2.828 2.435 3.194 . 0 0 "[ . 1 . 2]" 1
82 1 16 TYR QD 1 27 GLY QA 4.500 . 7.500 3.635 3.276 3.809 . 0 0 "[ . 1 . 2]" 1
83 1 16 TYR QD 1 48 GLY QA 3.500 . 6.500 2.652 2.380 3.059 . 0 0 "[ . 1 . 2]" 1
84 1 15 LYS HA 1 16 TYR QD 4.500 . 6.500 3.341 2.928 3.821 . 0 0 "[ . 1 . 2]" 1
85 1 16 TYR QD 1 45 ILE MG 3.500 . 5.500 2.356 1.875 3.195 . 0 0 "[ . 1 . 2]" 1
86 1 16 TYR QD 1 45 ILE MD 3.500 . 6.500 3.423 2.867 4.159 . 0 0 "[ . 1 . 2]" 1
87 1 16 TYR QE 1 27 GLY H 4.000 . 6.000 2.844 2.157 4.253 . 0 0 "[ . 1 . 2]" 1
88 1 16 TYR QE 1 27 GLY QA 2.500 . 5.500 2.753 2.431 3.300 . 0 0 "[ . 1 . 2]" 1
89 1 14 CYS QB 1 16 TYR QE 3.500 . 6.500 2.467 1.895 2.955 . 0 0 "[ . 1 . 2]" 1
90 1 16 TYR QE 1 45 ILE MG 4.000 . 6.000 3.710 3.202 4.472 . 0 0 "[ . 1 . 2]" 1
91 1 16 TYR QE 1 48 GLY QA 4.000 . 7.000 3.172 2.995 3.347 . 0 0 "[ . 1 . 2]" 1
92 1 16 TYR HA 1 17 PHE H 2.300 . 2.500 2.138 2.115 2.182 . 0 0 "[ . 1 . 2]" 1
93 1 16 TYR QB 1 17 PHE H 3.500 . 4.900 2.999 2.824 3.129 . 0 0 "[ . 1 . 2]" 1
94 1 17 PHE HA 1 24 VAL MG2 3.500 . 3.800 2.437 2.241 2.805 . 0 0 "[ . 1 . 2]" 1
95 1 17 PHE QB 1 24 VAL H 4.000 . 5.400 3.882 3.699 4.126 . 0 0 "[ . 1 . 2]" 1
96 1 17 PHE QB 1 24 VAL HB 3.500 . 4.900 5.006 4.926 5.046 0.146 11 0 "[ . 1 . 2]" 1
97 1 17 PHE QB 1 24 VAL MG2 4.000 . 6.500 3.792 3.618 4.060 . 0 0 "[ . 1 . 2]" 1
98 1 17 PHE QB 1 24 VAL MG1 4.500 . 7.200 5.861 5.790 5.961 . 0 0 "[ . 1 . 2]" 1
99 1 17 PHE QD 1 21 GLY QA 4.000 . 7.500 4.209 3.849 4.775 . 0 0 "[ . 1 . 2]" 1
100 1 17 PHE QD 1 49 ILE H 4.500 . 7.200 3.252 2.998 3.654 . 0 0 "[ . 1 . 2]" 1
101 1 17 PHE QD 1 49 ILE QG 4.500 . 8.200 3.428 2.632 5.060 . 0 0 "[ . 1 . 2]" 1
102 1 17 PHE QD 1 49 ILE MD 4.500 . 7.200 3.747 2.535 5.181 . 0 0 "[ . 1 . 2]" 1
103 1 17 PHE QE 1 22 THR HA 4.500 . 7.200 5.125 4.594 5.669 . 0 0 "[ . 1 . 2]" 1
104 1 17 PHE QE 1 22 THR H 4.500 . 7.200 6.756 6.327 7.210 0.010 2 0 "[ . 1 . 2]" 1
105 1 17 PHE QE 1 49 ILE H 4.500 . 7.200 3.544 2.804 4.089 . 0 0 "[ . 1 . 2]" 1
106 1 17 PHE QE 1 49 ILE HA 4.500 . 7.200 5.658 4.955 6.390 . 0 0 "[ . 1 . 2]" 1
107 1 17 PHE QE 1 49 ILE QG 3.500 . 6.900 3.560 2.718 4.749 . 0 0 "[ . 1 . 2]" 1
108 1 17 PHE QE 1 49 ILE MG 4.500 . 7.200 4.413 3.768 5.052 . 0 0 "[ . 1 . 2]" 1
109 1 17 PHE QE 1 49 ILE MD 4.000 . 6.500 3.607 2.535 5.506 . 0 0 "[ . 1 . 2]" 1
110 1 17 PHE HA 1 18 SER H 2.300 . 2.500 2.354 2.278 2.430 . 0 0 "[ . 1 . 2]" 1
111 1 17 PHE QB 1 18 SER H 3.000 . 4.300 2.418 2.279 2.633 . 0 0 "[ . 1 . 2]" 1
112 1 17 PHE QD 1 18 SER H 3.500 . 5.900 4.002 3.740 4.106 . 0 0 "[ . 1 . 2]" 1
113 1 18 SER H 1 24 VAL MG2 2.500 . 3.800 2.208 2.070 2.505 . 0 0 "[ . 1 . 2]" 1
114 1 18 SER HA 1 24 VAL MG2 4.000 . 5.100 2.999 2.745 3.206 . 0 0 "[ . 1 . 2]" 1
115 1 18 SER HA 1 46 ALA MB 4.000 . 4.500 2.380 1.939 2.903 . 0 0 "[ . 1 . 2]" 1
116 1 18 SER HA 1 19 ASP H 2.500 . 2.800 2.352 2.277 2.420 . 0 0 "[ . 1 . 2]" 1
117 1 18 SER HB2 1 19 ASP H 2.500 . 2.800 2.508 2.308 2.690 . 0 0 "[ . 1 . 2]" 1
118 1 18 SER HB3 1 19 ASP H 3.000 . 3.400 3.374 3.253 3.479 0.079 16 0 "[ . 1 . 2]" 1
119 1 19 ASP H 1 21 GLY H 4.500 . 5.200 4.232 4.040 4.326 . 0 0 "[ . 1 . 2]" 1
120 1 19 ASP H 1 20 ASP H 3.500 . 3.900 2.625 2.499 2.701 . 0 0 "[ . 1 . 2]" 1
121 1 19 ASP HA 1 20 ASP H 3.500 . 3.900 3.453 3.401 3.484 . 0 0 "[ . 1 . 2]" 1
122 1 19 ASP HB3 1 20 ASP H 3.500 . 3.900 4.084 3.971 4.169 0.269 16 0 "[ . 1 . 2]" 1
123 1 18 SER HA 1 20 ASP H 4.500 . 5.200 4.124 4.021 4.241 . 0 0 "[ . 1 . 2]" 1
124 1 18 SER HB2 1 20 ASP H 3.500 . 3.900 2.321 2.204 2.365 . 0 0 "[ . 1 . 2]" 1
125 1 18 SER HB3 1 20 ASP H 3.500 . 3.900 4.052 3.959 4.099 0.199 13 0 "[ . 1 . 2]" 1
126 1 20 ASP H 1 21 GLY H 2.800 . 3.100 2.617 2.580 2.662 . 0 0 "[ . 1 . 2]" 1
127 1 20 ASP HA 1 21 GLY H 4.500 . 5.200 3.488 3.422 3.523 . 0 0 "[ . 1 . 2]" 1
128 1 20 ASP HB2 1 21 GLY H 4.500 . 5.200 4.046 3.904 4.108 . 0 0 "[ . 1 . 2]" 1
129 1 21 GLY H 1 22 THR H 2.800 . 3.100 2.105 2.034 2.406 . 0 0 "[ . 1 . 2]" 1
130 1 21 GLY QA 1 22 THR H 4.000 . 5.500 2.920 2.912 2.928 . 0 0 "[ . 1 . 2]" 1
131 1 22 THR H 1 23 PHE H 4.500 . 5.200 4.580 4.556 4.594 . 0 0 "[ . 1 . 2]" 1
132 1 22 THR HA 1 23 PHE H 2.300 . 2.500 2.252 2.218 2.303 . 0 0 "[ . 1 . 2]" 1
133 1 22 THR HB 1 23 PHE H 3.500 . 3.800 3.809 3.569 3.867 0.067 2 0 "[ . 1 . 2]" 1
134 1 22 THR MG 1 23 PHE H 3.000 . 3.300 2.026 1.732 2.298 . 0 0 "[ . 1 . 2]" 1
135 1 17 PHE QD 1 23 PHE H 4.000 . 6.500 3.559 3.262 4.042 . 0 0 "[ . 1 . 2]" 1
136 1 17 PHE QE 1 23 PHE H 4.500 . 7.200 4.229 3.950 4.576 . 0 0 "[ . 1 . 2]" 1
137 1 17 PHE QD 1 23 PHE HA 3.500 . 5.900 2.542 1.881 2.977 . 0 0 "[ . 1 . 2]" 1
138 1 17 PHE QE 1 23 PHE HA 4.500 . 7.200 3.587 3.457 3.728 . 0 0 "[ . 1 . 2]" 1
139 1 17 PHE QD 1 23 PHE HB2 4.500 . 7.200 3.247 2.593 3.884 . 0 0 "[ . 1 . 2]" 1
140 1 17 PHE QE 1 23 PHE HB2 3.000 . 5.400 2.574 2.295 2.923 . 0 0 "[ . 1 . 2]" 1
141 1 17 PHE QE 1 23 PHE HB3 4.500 . 7.200 4.239 3.957 4.488 . 0 0 "[ . 1 . 2]" 1
142 1 17 PHE HA 1 23 PHE QD 3.500 . 5.900 3.388 3.248 3.854 . 0 0 "[ . 1 . 2]" 1
143 1 17 PHE QD 1 23 PHE QD 4.000 . 8.400 3.209 3.022 3.560 . 0 0 "[ . 1 . 2]" 1
144 1 23 PHE QD 1 26 GLU HB3 4.500 . 7.200 5.526 5.138 6.026 . 0 0 "[ . 1 . 2]" 1
145 1 23 PHE QE 1 26 GLU HA 4.000 . 6.500 3.585 3.128 4.194 . 0 0 "[ . 1 . 2]" 1
146 1 23 PHE QE 1 26 GLU HB3 4.500 . 7.200 3.359 3.030 3.818 . 0 0 "[ . 1 . 2]" 1
147 1 23 PHE QE 1 26 GLU QG 4.500 . 8.200 4.007 3.312 4.858 . 0 0 "[ . 1 . 2]" 1
148 1 23 PHE HZ 1 26 GLU HA 4.500 . 7.200 4.112 3.207 5.909 . 0 0 "[ . 1 . 2]" 1
149 1 23 PHE HZ 1 26 GLU HB2 4.000 . 6.400 4.486 3.552 6.407 0.007 2 0 "[ . 1 . 2]" 1
150 1 23 PHE HZ 1 26 GLU HB3 3.500 . 5.900 2.968 1.839 5.138 . 0 0 "[ . 1 . 2]" 1
151 1 23 PHE HZ 1 26 GLU QG 3.500 . 6.900 3.004 1.937 4.519 . 0 0 "[ . 1 . 2]" 1
152 1 23 PHE HA 1 24 VAL H 2.300 . 2.500 2.170 2.143 2.197 . 0 0 "[ . 1 . 2]" 1
153 1 23 PHE HB2 1 24 VAL H 4.500 . 5.200 4.191 3.987 4.254 . 0 0 "[ . 1 . 2]" 1
154 1 18 SER H 1 24 VAL H 3.500 . 4.000 3.642 3.481 3.825 . 0 0 "[ . 1 . 2]" 1
155 1 17 PHE QD 1 24 VAL H 4.500 . 5.200 3.994 3.752 4.157 . 0 0 "[ . 1 . 2]" 1
156 1 23 PHE QD 1 24 VAL H 4.000 . 4.500 2.649 2.528 2.740 . 0 0 "[ . 1 . 2]" 1
157 1 18 SER HB2 1 24 VAL MG2 3.700 . 5.100 3.693 3.394 3.891 . 0 0 "[ . 1 . 2]" 1
158 1 18 SER HB3 1 24 VAL MG2 3.000 . 4.300 2.454 2.058 2.681 . 0 0 "[ . 1 . 2]" 1
159 1 24 VAL MG2 1 44 ARG QB 2.500 . 3.800 2.851 2.060 3.839 0.039 11 0 "[ . 1 . 2]" 1
160 1 24 VAL MG2 1 44 ARG QG 3.500 . 4.900 2.929 1.885 4.291 . 0 0 "[ . 1 . 2]" 1
161 1 24 VAL MG1 1 25 CYS QB 3.500 . 4.900 2.882 2.696 3.144 . 0 0 "[ . 1 . 2]" 1
162 1 24 VAL H 1 25 CYS H 2.800 . 3.100 2.586 2.474 2.673 . 0 0 "[ . 1 . 2]" 1
163 1 24 VAL HA 1 25 CYS H 4.500 . 5.200 3.585 3.568 3.598 . 0 0 "[ . 1 . 2]" 1
164 1 24 VAL HB 1 25 CYS H 2.300 . 2.500 2.212 2.085 2.464 . 0 0 "[ . 1 . 2]" 1
165 1 24 VAL MG2 1 25 CYS H 4.000 . 5.500 3.752 3.662 3.920 . 0 0 "[ . 1 . 2]" 1
166 1 24 VAL MG1 1 25 CYS H 4.000 . 5.500 2.884 2.691 3.004 . 0 0 "[ . 1 . 2]" 1
167 1 23 PHE QE 1 25 CYS H 4.500 . 7.200 3.409 3.278 3.527 . 0 0 "[ . 1 . 2]" 1
168 1 16 TYR QB 1 25 CYS H 4.000 . 5.700 3.099 2.883 3.280 . 0 0 "[ . 1 . 2]" 1
169 1 25 CYS H 1 45 ILE MD 4.500 . 5.200 3.727 3.319 4.699 . 0 0 "[ . 1 . 2]" 1
170 1 23 PHE QE 1 25 CYS HA 4.000 . 6.600 3.301 2.380 3.548 . 0 0 "[ . 1 . 2]" 1
171 1 23 PHE HZ 1 25 CYS HA 3.000 . 3.500 2.995 2.717 3.476 . 0 0 "[ . 1 . 2]" 1
172 1 7 CYS HB3 1 25 CYS QB 4.000 . 5.500 2.806 2.481 3.266 . 0 0 "[ . 1 . 2]" 1
173 1 7 CYS HB2 1 25 CYS QB 4.000 . 5.500 4.081 3.849 4.385 . 0 0 "[ . 1 . 2]" 1
174 1 25 CYS H 1 26 GLU H 4.000 . 4.700 4.240 4.171 4.323 . 0 0 "[ . 1 . 2]" 1
175 1 25 CYS HA 1 26 GLU H 2.300 . 2.500 2.284 2.229 2.409 . 0 0 "[ . 1 . 2]" 1
176 1 25 CYS QB 1 26 GLU H 3.000 . 4.300 2.702 2.422 2.838 . 0 0 "[ . 1 . 2]" 1
177 1 23 PHE QE 1 26 GLU H 4.500 . 7.200 3.656 2.997 4.085 . 0 0 "[ . 1 . 2]" 1
178 1 23 PHE HZ 1 26 GLU H 4.000 . 4.500 2.822 2.509 3.534 . 0 0 "[ . 1 . 2]" 1
179 1 26 GLU HA 1 27 GLY H 2.500 . 2.700 2.398 2.214 2.781 0.081 8 0 "[ . 1 . 2]" 1
180 1 27 GLY QA 1 28 GLU H 2.300 . 3.500 2.128 2.068 2.284 . 0 0 "[ . 1 . 2]" 1
181 1 12 LYS HA 1 28 GLU HA 4.000 . 4.400 3.745 2.987 4.518 0.118 8 0 "[ . 1 . 2]" 1
182 1 12 LYS QB 1 28 GLU HA 3.500 . 4.900 4.312 3.250 4.917 0.017 6 0 "[ . 1 . 2]" 1
183 1 28 GLU H 1 29 SER H 3.000 . 3.300 2.510 1.894 3.172 . 0 0 "[ . 1 . 2]" 1
184 1 28 GLU HA 1 29 SER H 4.500 . 5.200 3.049 2.672 3.535 . 0 0 "[ . 1 . 2]" 1
185 1 28 GLU QB 1 29 SER H 4.500 . 6.200 3.937 3.379 4.050 . 0 0 "[ . 1 . 2]" 1
186 1 12 LYS H 1 29 SER H 3.500 . 3.900 3.687 2.935 3.983 0.083 9 0 "[ . 1 . 2]" 1
187 1 12 LYS QB 1 29 SER H 4.500 . 6.200 3.709 2.606 5.432 . 0 0 "[ . 1 . 2]" 1
188 1 29 SER HA 1 30 ASP H 2.300 . 2.500 2.349 2.085 2.617 0.117 2 0 "[ . 1 . 2]" 1
189 1 29 SER QB 1 30 ASP H 4.500 . 6.200 3.562 2.918 3.990 . 0 0 "[ . 1 . 2]" 1
190 1 30 ASP HA 1 31 PRO QD 3.000 . 4.300 2.387 1.770 3.597 . 0 0 "[ . 1 . 2]" 1
191 1 31 PRO HA 1 32 ARG H 3.500 . 3.900 3.163 2.088 3.546 . 0 0 "[ . 1 . 2]" 1
192 1 30 ASP HA 1 32 ARG H 4.500 . 5.200 3.946 2.892 5.376 0.176 8 0 "[ . 1 . 2]" 1
193 1 31 PRO QG 1 32 ARG H 4.500 . 6.200 3.750 2.248 4.839 . 0 0 "[ . 1 . 2]" 1
194 1 32 ARG H 1 33 ASN H 2.800 . 3.100 2.598 1.861 3.198 0.098 16 0 "[ . 1 . 2]" 1
195 1 32 ARG HA 1 33 ASN H 4.000 . 4.500 3.372 2.786 3.555 . 0 0 "[ . 1 . 2]" 1
196 1 31 PRO HA 1 33 ASN H 4.000 . 4.500 4.098 3.312 4.788 0.288 2 0 "[ . 1 . 2]" 1
197 1 33 ASN H 1 34 PRO QD 4.000 . 5.700 4.002 1.513 4.426 . 0 0 "[ . 1 . 2]" 1
198 1 33 ASN HA 1 34 PRO QD 3.000 . 4.300 2.124 1.691 3.594 . 0 0 "[ . 1 . 2]" 1
199 1 34 PRO HA 1 35 LYS H 2.300 . 2.500 2.372 2.136 2.681 0.181 12 0 "[ . 1 . 2]" 1
200 1 34 PRO QG 1 35 LYS H 4.500 . 6.200 4.693 4.463 4.964 . 0 0 "[ . 1 . 2]" 1
201 1 34 PRO QD 1 35 LYS H 4.500 . 6.200 4.512 3.804 4.990 . 0 0 "[ . 1 . 2]" 1
202 1 35 LYS HA 1 36 ALA H 2.300 . 2.500 2.194 2.098 2.538 0.038 10 0 "[ . 1 . 2]" 1
203 1 36 ALA HA 1 37 CYS H 2.300 . 2.500 2.165 2.103 2.239 . 0 0 "[ . 1 . 2]" 1
204 1 36 ALA MB 1 37 CYS H 3.000 . 3.300 3.135 2.819 3.413 0.113 10 0 "[ . 1 . 2]" 1
205 1 37 CYS HA 1 38 PRO QG 4.500 . 6.200 4.235 3.664 5.377 . 0 0 "[ . 1 . 2]" 1
206 1 37 CYS HA 1 38 PRO QD 3.000 . 4.300 2.376 1.750 3.600 . 0 0 "[ . 1 . 2]" 1
207 1 37 CYS HB3 1 38 PRO QD 4.000 . 4.500 3.562 2.340 4.407 . 0 0 "[ . 1 . 2]" 1
208 1 37 CYS HB2 1 38 PRO QD 4.000 . 4.500 3.848 1.705 4.413 . 0 0 "[ . 1 . 2]" 1
209 1 38 PRO HA 1 39 ARG H 3.000 . 3.300 2.768 2.137 3.522 0.222 7 0 "[ . 1 . 2]" 1
210 1 38 PRO QB 1 39 ARG H 4.000 . 5.500 3.490 2.108 3.994 . 0 0 "[ . 1 . 2]" 1
211 1 39 ARG H 1 40 ASN H 2.800 . 3.100 2.588 2.147 3.223 0.123 9 0 "[ . 1 . 2]" 1
212 1 39 ARG HA 1 40 ASN H 4.000 . 4.500 3.137 2.625 3.546 . 0 0 "[ . 1 . 2]" 1
213 1 40 ASN QB 1 41 ALA MB 4.500 . 6.200 4.690 3.792 5.034 . 0 0 "[ . 1 . 2]" 1
214 1 40 ASN H 1 41 ALA H 4.500 . 5.200 4.205 2.486 4.592 . 0 0 "[ . 1 . 2]" 1
215 1 40 ASN HA 1 41 ALA H 2.300 . 2.500 2.287 2.127 2.777 0.277 7 0 "[ . 1 . 2]" 1
216 1 40 ASN QB 1 41 ALA H 3.000 . 4.300 3.499 2.855 3.816 . 0 0 "[ . 1 . 2]" 1
217 1 41 ALA HA 1 42 ASP H 2.300 . 2.500 2.174 2.120 2.227 . 0 0 "[ . 1 . 2]" 1
218 1 41 ALA MB 1 42 ASP H 3.000 . 3.300 3.037 2.890 3.352 0.052 7 0 "[ . 1 . 2]" 1
219 1 6 ASN QB 1 42 ASP H 4.000 . 5.500 2.549 1.552 3.618 . 0 0 "[ . 1 . 2]" 1
220 1 6 ASN HA 1 42 ASP QB 3.500 . 4.900 2.889 2.461 4.954 0.054 9 0 "[ . 1 . 2]" 1
221 1 42 ASP HA 1 43 PRO QD 3.500 . 4.900 1.860 1.721 2.114 . 0 0 "[ . 1 . 2]" 1
222 1 44 ARG H 1 45 ILE H 2.800 . 3.100 2.416 1.650 2.614 . 0 0 "[ . 1 . 2]" 1
223 1 45 ILE HA 1 46 ALA MB 4.500 . 5.200 4.040 3.883 4.112 . 0 0 "[ . 1 . 2]" 1
224 1 42 ASP HA 1 45 ILE H 4.000 . 4.500 4.530 4.302 4.762 0.262 9 0 "[ . 1 . 2]" 1
225 1 24 VAL MG2 1 45 ILE HA 4.500 . 5.200 2.993 2.613 3.437 . 0 0 "[ . 1 . 2]" 1
226 1 24 VAL MG1 1 45 ILE QG 4.000 . 4.500 3.118 2.790 3.746 . 0 0 "[ . 1 . 2]" 1
227 1 16 TYR QB 1 45 ILE MG 3.000 . 4.300 2.200 1.806 3.118 . 0 0 "[ . 1 . 2]" 1
228 1 24 VAL MG1 1 45 ILE MG 4.500 . 5.200 4.188 3.694 4.377 . 0 0 "[ . 1 . 2]" 1
229 1 42 ASP QB 1 45 ILE MD 2.500 . 3.700 3.238 2.876 3.806 0.106 9 0 "[ . 1 . 2]" 1
230 1 16 TYR QB 1 45 ILE MD 2.500 . 3.700 2.082 1.861 3.113 . 0 0 "[ . 1 . 2]" 1
231 1 24 VAL HB 1 45 ILE MD 3.500 . 3.900 2.609 2.213 3.400 . 0 0 "[ . 1 . 2]" 1
232 1 24 VAL MG2 1 45 ILE MD 2.500 . 2.700 2.674 2.377 2.755 0.055 3 0 "[ . 1 . 2]" 1
233 1 24 VAL MG1 1 45 ILE MD 2.500 . 2.700 1.720 1.489 1.983 . 0 0 "[ . 1 . 2]" 1
234 1 45 ILE HA 1 46 ALA H 2.300 . 2.500 2.197 2.144 2.247 . 0 0 "[ . 1 . 2]" 1
235 1 45 ILE MG 1 46 ALA H 3.500 . 3.900 3.013 2.350 3.379 . 0 0 "[ . 1 . 2]" 1
236 1 45 ILE MD 1 46 ALA H 4.500 . 5.200 3.920 3.342 4.155 . 0 0 "[ . 1 . 2]" 1
237 1 45 ILE MG 1 46 ALA HA 4.000 . 4.500 3.852 3.459 4.176 . 0 0 "[ . 1 . 2]" 1
238 1 18 SER HB2 1 46 ALA H 4.500 . 5.200 4.953 4.778 5.092 . 0 0 "[ . 1 . 2]" 1
239 1 19 ASP H 1 46 ALA MB 3.500 . 3.900 2.129 1.762 2.979 . 0 0 "[ . 1 . 2]" 1
240 1 19 ASP HA 1 46 ALA MB 3.000 . 3.300 2.515 1.796 2.939 . 0 0 "[ . 1 . 2]" 1
241 1 19 ASP HB3 1 46 ALA MB 4.000 . 4.500 2.112 1.816 2.781 . 0 0 "[ . 1 . 2]" 1
242 1 19 ASP HB2 1 46 ALA MB 4.000 . 4.500 3.450 3.167 3.648 . 0 0 "[ . 1 . 2]" 1
243 1 46 ALA H 1 47 TYR H 2.800 . 3.100 2.235 2.053 2.420 . 0 0 "[ . 1 . 2]" 1
244 1 46 ALA HA 1 47 TYR H 4.000 . 4.500 3.549 3.524 3.574 . 0 0 "[ . 1 . 2]" 1
245 1 46 ALA MB 1 47 TYR H 3.000 . 3.300 2.624 2.415 2.759 . 0 0 "[ . 1 . 2]" 1
246 1 45 ILE HA 1 47 TYR H 4.000 . 4.500 3.877 3.638 4.110 . 0 0 "[ . 1 . 2]" 1
247 1 45 ILE MG 1 47 TYR H 3.500 . 3.900 3.284 2.889 3.556 . 0 0 "[ . 1 . 2]" 1
248 1 3 ILE HB 1 47 TYR HA 4.000 . 4.500 4.045 3.246 4.540 0.040 9 0 "[ . 1 . 2]" 1
249 1 3 ILE QG 1 47 TYR HA 3.500 . 4.900 4.786 3.078 5.000 0.100 14 0 "[ . 1 . 2]" 1
250 1 46 ALA MB 1 47 TYR HA 4.500 . 5.200 4.237 4.151 4.301 . 0 0 "[ . 1 . 2]" 1
251 1 46 ALA MB 1 47 TYR QB 4.500 . 6.200 3.552 3.401 3.693 . 0 0 "[ . 1 . 2]" 1
252 1 19 ASP HA 1 47 TYR QD 4.000 . 6.500 4.016 3.475 5.475 . 0 0 "[ . 1 . 2]" 1
253 1 46 ALA MB 1 47 TYR QD 3.000 . 5.300 2.572 2.285 2.851 . 0 0 "[ . 1 . 2]" 1
254 1 47 TYR QD 1 49 ILE QG 4.500 . 8.200 3.315 2.668 4.652 . 0 0 "[ . 1 . 2]" 1
255 1 47 TYR QD 1 49 ILE MD 4.500 . 7.200 3.513 2.528 4.784 . 0 0 "[ . 1 . 2]" 1
256 1 17 PHE QD 1 47 TYR QE 4.000 . 8.500 3.514 3.109 3.755 . 0 0 "[ . 1 . 2]" 1
257 1 17 PHE QB 1 47 TYR QE 4.000 . 7.500 1.939 1.700 2.670 . 0 0 "[ . 1 . 2]" 1
258 1 17 PHE QE 1 47 TYR QE 3.500 . 8.000 4.958 4.333 5.337 . 0 0 "[ . 1 . 2]" 1
259 1 19 ASP HA 1 47 TYR QE 3.500 . 5.900 2.669 1.787 5.087 . 0 0 "[ . 1 . 2]" 1
260 1 46 ALA MB 1 47 TYR QE 3.000 . 5.300 3.189 3.033 3.430 . 0 0 "[ . 1 . 2]" 1
261 1 47 TYR QE 1 49 ILE QG 4.000 . 7.500 4.018 3.031 5.575 . 0 0 "[ . 1 . 2]" 1
262 1 47 TYR QE 1 49 ILE MD 4.500 . 7.200 3.720 3.019 4.942 . 0 0 "[ . 1 . 2]" 1
263 1 47 TYR H 1 48 GLY H 4.500 . 5.200 4.354 4.308 4.400 . 0 0 "[ . 1 . 2]" 1
264 1 47 TYR HA 1 48 GLY H 2.500 . 2.800 2.371 2.226 2.748 . 0 0 "[ . 1 . 2]" 1
265 1 47 TYR QB 1 48 GLY H 3.000 . 4.300 2.517 1.838 2.864 . 0 0 "[ . 1 . 2]" 1
266 1 47 TYR QD 1 48 GLY H 4.500 . 7.200 3.755 3.101 4.149 . 0 0 "[ . 1 . 2]" 1
267 1 47 TYR QD 1 48 GLY QA 4.500 . 8.200 3.422 3.032 3.794 . 0 0 "[ . 1 . 2]" 1
268 1 3 ILE MG 1 48 GLY H 4.500 . 5.200 2.891 2.340 4.806 . 0 0 "[ . 1 . 2]" 1
269 1 3 ILE MD 1 48 GLY H 4.500 . 5.200 4.310 2.558 5.236 0.036 12 0 "[ . 1 . 2]" 1
270 1 48 GLY QA 1 49 ILE H 3.500 . 4.900 2.103 2.087 2.121 . 0 0 "[ . 1 . 2]" 1
271 1 47 TYR QD 1 49 ILE H 4.500 . 7.200 4.188 3.632 4.608 . 0 0 "[ . 1 . 2]" 1
272 1 49 ILE HA 1 50 CYS H 2.300 . 2.500 2.163 2.134 2.217 . 0 0 "[ . 1 . 2]" 1
273 1 49 ILE MG 1 50 CYS HA 4.500 . 5.200 3.995 3.781 4.239 . 0 0 "[ . 1 . 2]" 1
274 1 50 CYS HA 1 51 PRO QD 2.500 . 3.000 1.860 1.728 2.024 . 0 0 "[ . 1 . 2]" 1
275 1 50 CYS HB3 1 51 PRO QD 3.500 . 3.900 2.912 2.505 3.263 . 0 0 "[ . 1 . 2]" 1
276 1 50 CYS HB2 1 51 PRO QD 4.500 . 5.200 4.032 3.835 4.189 . 0 0 "[ . 1 . 2]" 1
277 1 49 ILE MG 1 51 PRO QD 4.500 . 6.200 4.178 3.886 4.556 . 0 0 "[ . 1 . 2]" 1
278 1 51 PRO HA 1 52 LEU H 2.300 . 2.500 2.250 2.136 2.636 0.136 20 0 "[ . 1 . 2]" 1
279 1 51 PRO QB 1 52 LEU H 4.500 . 6.200 3.358 3.091 3.979 . 0 0 "[ . 1 . 2]" 1
280 1 15 LYS HA 1 26 GLU HA 2.300 . 2.500 1.928 1.390 2.492 . 0 0 "[ . 1 . 2]" 1
281 1 16 TYR H 1 26 GLU HA 3.200 . 3.600 2.286 1.928 2.599 . 0 0 "[ . 1 . 2]" 1
282 1 16 TYR H 1 25 CYS H 3.300 . 3.700 3.383 3.147 3.534 . 0 0 "[ . 1 . 2]" 1
283 1 17 PHE HA 1 24 VAL H 3.200 . 3.600 1.999 1.905 2.108 . 0 0 "[ . 1 . 2]" 1
284 1 18 SER H 1 23 PHE HA 3.200 . 3.600 3.669 3.625 3.704 0.104 2 0 "[ . 1 . 2]" 1
285 1 18 SER H 1 22 THR H 3.300 . 3.700 3.700 3.601 3.776 0.076 8 0 "[ . 1 . 2]" 1
286 1 14 CYS HA 1 50 CYS HA 2.300 . 2.500 2.052 1.878 2.190 . 0 0 "[ . 1 . 2]" 1
287 1 15 LYS H 1 50 CYS HA 3.200 . 3.600 3.454 3.120 3.621 0.021 2 0 "[ . 1 . 2]" 1
288 1 15 LYS H 1 49 ILE H 3.300 . 3.700 3.509 3.329 3.716 0.016 10 0 "[ . 1 . 2]" 1
289 1 16 TYR HA 1 49 ILE H 3.200 . 3.600 3.146 2.775 3.477 . 0 0 "[ . 1 . 2]" 1
290 1 16 TYR HA 1 48 GLY QA 2.300 . 3.500 1.704 1.547 1.818 . 0 0 "[ . 1 . 2]" 1
291 1 17 PHE H 1 47 TYR H 3.300 . 3.700 3.191 2.933 3.334 . 0 0 "[ . 1 . 2]" 1
292 1 18 SER HA 1 46 ALA H 3.200 . 3.600 2.357 2.226 2.464 . 0 0 "[ . 1 . 2]" 1
293 1 19 ASP H 1 46 ALA H 3.300 . 3.700 3.801 3.715 3.862 0.162 6 0 "[ . 1 . 2]" 1
294 1 18 SER HA 1 45 ILE HA 3.200 . 3.600 3.388 2.574 3.653 0.053 16 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 24
_Distance_constraint_stats_list.Viol_count 124
_Distance_constraint_stats_list.Viol_total 110.076
_Distance_constraint_stats_list.Viol_max 0.199
_Distance_constraint_stats_list.Viol_rms 0.0284
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0115
_Distance_constraint_stats_list.Viol_average_violations_only 0.0444
_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 THR 0.356 0.070 6 0 "[ . 1 . 2]"
1 14 CYS 0.356 0.070 6 0 "[ . 1 . 2]"
1 15 LYS 0.219 0.042 16 0 "[ . 1 . 2]"
1 16 TYR 1.006 0.087 9 0 "[ . 1 . 2]"
1 17 PHE 3.604 0.199 11 0 "[ . 1 . 2]"
1 18 SER 0.218 0.039 9 0 "[ . 1 . 2]"
1 21 GLY 0.218 0.039 9 0 "[ . 1 . 2]"
1 22 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 VAL 0.358 0.063 7 0 "[ . 1 . 2]"
1 25 CYS 0.648 0.087 9 0 "[ . 1 . 2]"
1 42 ASP 0.099 0.049 6 0 "[ . 1 . 2]"
1 45 ILE 0.099 0.049 6 0 "[ . 1 . 2]"
1 46 ALA 1.328 0.116 16 0 "[ . 1 . 2]"
1 47 TYR 2.276 0.199 11 0 "[ . 1 . 2]"
1 49 ILE 0.219 0.042 16 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 16 TYR H 1 25 CYS O 1.900 . 2.200 1.957 1.762 2.102 . 0 0 "[ . 1 . 2]" 2
2 1 16 TYR N 1 25 CYS O 2.700 2.100 3.000 2.839 2.708 2.950 . 0 0 "[ . 1 . 2]" 2
3 1 16 TYR O 1 24 VAL H 1.900 . 2.200 2.121 1.926 2.215 0.015 17 0 "[ . 1 . 2]" 2
4 1 16 TYR O 1 24 VAL N 2.700 2.100 3.000 2.970 2.796 3.063 0.063 7 0 "[ . 1 . 2]" 2
5 1 16 TYR O 1 25 CYS H 1.900 . 2.200 2.092 2.036 2.164 . 0 0 "[ . 1 . 2]" 2
6 1 16 TYR O 1 25 CYS N 2.700 2.100 3.000 3.030 2.954 3.087 0.087 9 0 "[ . 1 . 2]" 2
7 1 15 LYS H 1 49 ILE O 1.900 . 2.200 2.043 1.892 2.188 . 0 0 "[ . 1 . 2]" 2
8 1 15 LYS N 1 49 ILE O 2.700 2.100 3.000 2.920 2.773 3.042 0.042 16 0 "[ . 1 . 2]" 2
9 1 17 PHE H 1 47 TYR O 1.900 . 2.200 1.760 1.679 1.987 . 0 0 "[ . 1 . 2]" 2
10 1 17 PHE N 1 47 TYR O 2.700 2.100 3.000 2.707 2.629 2.846 . 0 0 "[ . 1 . 2]" 2
11 1 17 PHE O 1 46 ALA H 1.900 . 2.200 2.157 1.879 2.239 0.039 1 0 "[ . 1 . 2]" 2
12 1 17 PHE O 1 46 ALA N 2.700 2.100 3.000 3.048 2.787 3.116 0.116 16 0 "[ . 1 . 2]" 2
13 1 17 PHE O 1 47 TYR H 1.900 . 2.200 2.142 2.060 2.248 0.048 11 0 "[ . 1 . 2]" 2
14 1 17 PHE O 1 47 TYR N 2.700 2.100 3.000 3.111 3.018 3.199 0.199 11 0 "[ . 1 . 2]" 2
15 1 15 LYS O 1 49 ILE H 1.900 . 2.200 1.779 1.687 1.949 . 0 0 "[ . 1 . 2]" 2
16 1 15 LYS O 1 49 ILE N 2.700 2.100 3.000 2.709 2.632 2.823 . 0 0 "[ . 1 . 2]" 2
17 1 18 SER H 1 22 THR O 1.900 . 2.200 1.884 1.814 2.005 . 0 0 "[ . 1 . 2]" 2
18 1 18 SER N 1 22 THR O 2.700 2.100 3.000 2.865 2.790 2.995 . 0 0 "[ . 1 . 2]" 2
19 1 18 SER O 1 21 GLY H 1.900 . 2.200 2.172 2.069 2.235 0.035 20 0 "[ . 1 . 2]" 2
20 1 18 SER O 1 21 GLY N 2.700 2.100 3.000 2.990 2.911 3.039 0.039 9 0 "[ . 1 . 2]" 2
21 1 42 ASP O 1 45 ILE H 1.900 . 2.200 2.090 1.942 2.213 0.013 17 0 "[ . 1 . 2]" 2
22 1 42 ASP O 1 45 ILE N 2.700 2.100 3.000 2.958 2.864 3.049 0.049 6 0 "[ . 1 . 2]" 2
23 1 11 THR O 1 14 CYS H 1.900 . 2.200 2.183 2.094 2.270 0.070 6 0 "[ . 1 . 2]" 2
24 1 11 THR O 1 14 CYS N 2.700 2.100 3.000 2.980 2.867 3.040 0.040 8 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Sunday, July 7, 2024 10:10:40 AM GMT (wattos1)