NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
387319 |
1m9o   |
5525 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1m9o
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 368
_Distance_constraint_stats_list.Viol_count 2049
_Distance_constraint_stats_list.Viol_total 3598.163
_Distance_constraint_stats_list.Viol_max 0.270
_Distance_constraint_stats_list.Viol_rms 0.0413
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0185
_Distance_constraint_stats_list.Viol_average_violations_only 0.0764
_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 5 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 6 THR 0.059 0.037 16 0 "[ . 1 . 2 ]"
1 9 ARG 1.460 0.110 21 0 "[ . 1 . 2 ]"
1 10 TYR 8.074 0.144 13 0 "[ . 1 . 2 ]"
1 11 LYS 8.856 0.144 13 0 "[ . 1 . 2 ]"
1 12 THR 4.487 0.141 22 0 "[ . 1 . 2 ]"
1 13 GLU 8.172 0.198 5 0 "[ . 1 . 2 ]"
1 14 LEU 6.200 0.128 16 0 "[ . 1 . 2 ]"
1 15 CYS 8.802 0.169 14 0 "[ . 1 . 2 ]"
1 16 ARG 11.926 0.197 5 0 "[ . 1 . 2 ]"
1 17 THR 6.771 0.192 16 0 "[ . 1 . 2 ]"
1 18 TYR 17.587 0.229 22 0 "[ . 1 . 2 ]"
1 19 SER 3.251 0.167 4 0 "[ . 1 . 2 ]"
1 20 GLU 6.885 0.183 15 0 "[ . 1 . 2 ]"
1 21 SER 4.635 0.183 15 0 "[ . 1 . 2 ]"
1 22 GLY 5.621 0.210 3 0 "[ . 1 . 2 ]"
1 23 ARG 14.868 0.210 3 0 "[ . 1 . 2 ]"
1 24 CYS 13.271 0.229 22 0 "[ . 1 . 2 ]"
1 25 ARG 7.113 0.131 8 0 "[ . 1 . 2 ]"
1 26 TYR 6.391 0.148 6 0 "[ . 1 . 2 ]"
1 27 GLY 0.758 0.072 6 0 "[ . 1 . 2 ]"
1 28 ALA 2.435 0.169 19 0 "[ . 1 . 2 ]"
1 29 LYS 16.668 0.198 3 0 "[ . 1 . 2 ]"
1 30 CYS 8.789 0.191 20 0 "[ . 1 . 2 ]"
1 31 GLN 5.249 0.145 15 0 "[ . 1 . 2 ]"
1 32 PHE 9.770 0.191 20 0 "[ . 1 . 2 ]"
1 33 ALA 0.853 0.144 16 0 "[ . 1 . 2 ]"
1 34 HIS 18.184 0.270 21 0 "[ . 1 . 2 ]"
1 35 GLY 11.607 0.270 21 0 "[ . 1 . 2 ]"
1 36 LEU 3.976 0.168 5 0 "[ . 1 . 2 ]"
1 37 GLY 6.306 0.212 15 0 "[ . 1 . 2 ]"
1 38 GLU 5.226 0.193 8 0 "[ . 1 . 2 ]"
1 39 LEU 6.116 0.187 15 0 "[ . 1 . 2 ]"
1 40 ARG 9.289 0.187 15 0 "[ . 1 . 2 ]"
1 41 GLN 6.024 0.175 21 0 "[ . 1 . 2 ]"
1 42 ALA 1.346 0.165 19 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 10 TYR HA 1 10 TYR HD1 2.650 . 3.300 2.797 2.692 2.902 . 0 0 "[ . 1 . 2 ]" 1
2 1 10 TYR HD2 1 31 GLN QB 2.650 . 3.300 2.874 2.462 3.306 0.006 22 0 "[ . 1 . 2 ]" 1
3 1 10 TYR HB2 1 10 TYR HD1 2.350 . 2.700 2.756 2.721 2.790 0.090 3 0 "[ . 1 . 2 ]" 1
4 1 10 TYR HB3 1 10 TYR HD2 2.350 . 2.700 2.324 2.305 2.341 . 0 0 "[ . 1 . 2 ]" 1
5 1 10 TYR HA 1 10 TYR QE 3.150 . 6.300 4.359 4.275 4.435 . 0 0 "[ . 1 . 2 ]" 1
6 1 10 TYR HB3 1 10 TYR QE 2.350 . 4.700 4.390 4.380 4.400 . 0 0 "[ . 1 . 2 ]" 1
7 1 15 CYS HA 1 18 TYR HD2 3.150 . 4.300 4.400 4.319 4.453 0.153 23 0 "[ . 1 . 2 ]" 1
8 1 17 THR HB 1 18 TYR HD1 3.150 . 4.300 4.322 4.258 4.392 0.092 9 0 "[ . 1 . 2 ]" 1
9 1 18 TYR HB2 1 18 TYR HD2 2.650 . 3.300 3.222 3.145 3.293 . 0 0 "[ . 1 . 2 ]" 1
10 1 18 TYR HB3 1 18 TYR HD1 3.150 . 4.300 3.730 3.700 3.758 . 0 0 "[ . 1 . 2 ]" 1
11 1 18 TYR HA 1 18 TYR HD1 2.650 . 3.300 2.840 2.701 2.965 . 0 0 "[ . 1 . 2 ]" 1
12 1 18 TYR HD2 1 24 CYS HB3 3.150 . 4.300 4.312 4.232 4.363 0.063 13 0 "[ . 1 . 2 ]" 1
13 1 18 TYR HD2 1 24 CYS HB2 3.150 . 4.300 4.316 4.242 4.391 0.091 18 0 "[ . 1 . 2 ]" 1
14 1 18 TYR HD2 1 34 HIS HB2 3.150 . 4.300 4.276 4.107 4.366 0.066 17 0 "[ . 1 . 2 ]" 1
15 1 18 TYR HD2 1 34 HIS HB3 2.650 . 3.300 3.228 2.908 3.470 0.170 13 0 "[ . 1 . 2 ]" 1
16 1 18 TYR HD2 1 34 HIS HA 3.150 . 4.300 3.245 3.103 3.359 . 0 0 "[ . 1 . 2 ]" 1
17 1 18 TYR QD 1 23 ARG HA 3.150 . 5.300 5.159 5.068 5.245 . 0 0 "[ . 1 . 2 ]" 1
18 1 18 TYR HD2 1 34 HIS HD2 2.650 . 3.300 2.937 2.850 3.072 . 0 0 "[ . 1 . 2 ]" 1
19 1 18 TYR HD2 1 34 HIS HE1 3.150 . 4.300 3.464 3.336 3.605 . 0 0 "[ . 1 . 2 ]" 1
20 1 18 TYR QE 1 23 ARG HA 3.150 . 5.300 5.380 5.230 5.457 0.157 12 0 "[ . 1 . 2 ]" 1
21 1 18 TYR HE2 1 34 HIS HA 2.650 . 3.300 2.217 1.954 2.342 . 0 0 "[ . 1 . 2 ]" 1
22 1 24 CYS HB3 1 34 HIS HE1 3.150 . 4.300 3.077 2.997 3.133 . 0 0 "[ . 1 . 2 ]" 1
23 1 24 CYS HB2 1 34 HIS HE1 3.150 . 4.300 4.432 4.381 4.489 0.189 15 0 "[ . 1 . 2 ]" 1
24 1 30 CYS HB2 1 34 HIS HE1 3.150 . 4.300 2.683 2.425 2.988 . 0 0 "[ . 1 . 2 ]" 1
25 1 30 CYS HB3 1 34 HIS HE1 3.150 . 4.300 1.899 1.841 1.990 . 0 0 "[ . 1 . 2 ]" 1
26 1 27 GLY QA 1 34 HIS HE1 3.150 . 5.300 3.841 3.602 4.116 . 0 0 "[ . 1 . 2 ]" 1
27 1 15 CYS HB2 1 34 HIS HD2 2.650 . 3.300 3.066 2.912 3.291 . 0 0 "[ . 1 . 2 ]" 1
28 1 15 CYS HA 1 34 HIS HD2 3.150 . 4.300 1.660 1.633 1.690 0.167 4 0 "[ . 1 . 2 ]" 1
29 1 34 HIS HB3 1 34 HIS HD2 3.150 . 4.300 2.622 2.555 2.713 . 0 0 "[ . 1 . 2 ]" 1
30 1 18 TYR HB2 1 34 HIS HD2 2.350 . 2.700 1.741 1.688 1.780 0.112 16 0 "[ . 1 . 2 ]" 1
31 1 18 TYR HB3 1 34 HIS HD2 3.150 . 4.300 2.353 2.220 2.550 . 0 0 "[ . 1 . 2 ]" 1
32 1 26 TYR HB2 1 26 TYR HD2 2.650 . 3.300 2.340 2.291 2.387 . 0 0 "[ . 1 . 2 ]" 1
33 1 26 TYR HB3 1 26 TYR HD1 2.650 . 3.300 3.028 2.874 3.148 . 0 0 "[ . 1 . 2 ]" 1
34 1 26 TYR HA 1 26 TYR HD1 2.650 . 3.300 2.085 1.963 2.243 . 0 0 "[ . 1 . 2 ]" 1
35 1 31 GLN QE 1 32 PHE HZ 3.150 . 5.300 5.083 4.575 5.390 0.090 22 0 "[ . 1 . 2 ]" 1
36 1 9 ARG QD 1 32 PHE HZ 2.350 . 3.700 3.546 2.868 3.762 0.062 18 0 "[ . 1 . 2 ]" 1
37 1 10 TYR HB2 1 32 PHE HZ 2.650 . 3.300 2.980 2.335 3.353 0.053 9 0 "[ . 1 . 2 ]" 1
38 1 10 TYR H 1 10 TYR HB2 3.150 . 4.300 2.084 2.047 2.108 . 0 0 "[ . 1 . 2 ]" 1
39 1 10 TYR H 1 10 TYR HB3 2.650 . 3.300 3.394 3.374 3.412 0.112 3 0 "[ . 1 . 2 ]" 1
40 1 10 TYR H 1 10 TYR HD1 3.150 . 4.305 2.556 2.354 2.755 . 0 0 "[ . 1 . 2 ]" 1
41 1 9 ARG HA 1 10 TYR H 3.150 . 4.300 2.429 2.251 2.732 . 0 0 "[ . 1 . 2 ]" 1
42 1 10 TYR HD2 1 11 LYS H 2.650 . 3.300 3.210 3.078 3.340 0.040 3 0 "[ . 1 . 2 ]" 1
43 1 10 TYR HB3 1 11 LYS H 2.650 . 3.300 1.773 1.729 1.815 0.071 13 0 "[ . 1 . 2 ]" 1
44 1 10 TYR HA 1 11 LYS H 2.350 . 2.700 2.787 2.757 2.844 0.144 13 0 "[ . 1 . 2 ]" 1
45 1 11 LYS H 1 11 LYS HA 2.350 . 2.700 2.795 2.748 2.829 0.129 13 0 "[ . 1 . 2 ]" 1
46 1 11 LYS H 1 12 THR H 3.150 . 4.300 4.395 4.365 4.441 0.141 22 0 "[ . 1 . 2 ]" 1
47 1 12 THR H 1 13 GLU H 2.350 . 2.700 2.307 2.002 2.744 0.044 10 0 "[ . 1 . 2 ]" 1
48 1 12 THR H 1 12 THR HA 2.650 . 3.300 2.945 2.937 2.953 . 0 0 "[ . 1 . 2 ]" 1
49 1 12 THR H 1 12 THR MG 2.350 . 4.200 2.115 1.888 3.355 . 0 0 "[ . 1 . 2 ]" 1
50 1 12 THR H 1 12 THR HB 2.650 . 3.300 3.232 3.082 3.404 0.104 7 0 "[ . 1 . 2 ]" 1
51 1 11 LYS HA 1 12 THR H 2.350 . 2.700 2.734 2.627 2.789 0.089 4 0 "[ . 1 . 2 ]" 1
52 1 13 GLU H 1 13 GLU HA 2.350 . 2.700 2.862 2.819 2.898 0.198 5 0 "[ . 1 . 2 ]" 1
53 1 13 GLU H 1 13 GLU HB2 2.350 . 2.700 2.250 2.078 2.539 . 0 0 "[ . 1 . 2 ]" 1
54 1 13 GLU H 1 13 GLU QG 2.350 . 3.700 3.563 3.315 3.834 0.134 4 0 "[ . 1 . 2 ]" 1
55 1 12 THR MG 1 13 GLU H 2.350 . 4.200 3.390 2.610 4.301 0.101 22 0 "[ . 1 . 2 ]" 1
56 1 14 LEU H 1 14 LEU HA 2.650 . 3.300 2.857 2.828 2.891 . 0 0 "[ . 1 . 2 ]" 1
57 1 14 LEU H 1 14 LEU QB 2.350 . 3.300 3.370 3.330 3.394 0.094 3 0 "[ . 1 . 2 ]" 1
58 1 14 LEU H 1 14 LEU HG 3.150 . 4.300 4.236 4.137 4.312 0.012 19 0 "[ . 1 . 2 ]" 1
59 1 14 LEU H 1 14 LEU QD 2.650 . 5.000 1.840 1.721 2.100 0.079 20 0 "[ . 1 . 2 ]" 1
60 1 13 GLU HA 1 14 LEU H 2.350 . 2.700 2.691 2.577 2.775 0.075 17 0 "[ . 1 . 2 ]" 1
61 1 13 GLU HB3 1 14 LEU H 2.350 . 2.700 2.062 1.912 2.345 . 0 0 "[ . 1 . 2 ]" 1
62 1 13 GLU QG 1 14 LEU H 2.650 . 4.300 2.800 2.554 3.109 . 0 0 "[ . 1 . 2 ]" 1
63 1 14 LEU H 1 36 LEU QD 2.650 . 5.800 5.491 4.674 5.890 0.090 9 0 "[ . 1 . 2 ]" 1
64 1 15 CYS H 1 15 CYS HA 2.350 . 2.700 2.821 2.791 2.869 0.169 14 0 "[ . 1 . 2 ]" 1
65 1 14 LEU HA 1 15 CYS H 2.350 . 2.700 2.266 2.182 2.386 . 0 0 "[ . 1 . 2 ]" 1
66 1 15 CYS H 1 34 HIS HD2 3.150 . 4.300 4.271 4.164 4.354 0.054 16 0 "[ . 1 . 2 ]" 1
67 1 14 LEU QB 1 15 CYS H 2.650 . 4.300 2.643 2.277 3.043 . 0 0 "[ . 1 . 2 ]" 1
68 1 15 CYS H 1 15 CYS HB2 2.350 . 2.700 2.435 2.298 2.598 . 0 0 "[ . 1 . 2 ]" 1
69 1 15 CYS H 1 15 CYS HB3 2.350 . 2.700 2.606 2.505 2.706 0.006 2 0 "[ . 1 . 2 ]" 1
70 1 14 LEU QD 1 15 CYS H 2.650 . 5.700 3.715 3.466 3.909 . 0 0 "[ . 1 . 2 ]" 1
71 1 14 LEU H 1 15 CYS H 3.150 . 4.300 4.298 4.215 4.359 0.059 17 0 "[ . 1 . 2 ]" 1
72 1 16 ARG H 1 16 ARG HB2 2.350 . 2.700 2.127 2.100 2.162 . 0 0 "[ . 1 . 2 ]" 1
73 1 15 CYS HA 1 16 ARG H 2.350 . 2.700 2.358 2.317 2.400 . 0 0 "[ . 1 . 2 ]" 1
74 1 16 ARG H 1 16 ARG HA 2.650 . 3.300 2.836 2.804 2.873 . 0 0 "[ . 1 . 2 ]" 1
75 1 16 ARG H 1 16 ARG QD 2.650 . 4.300 4.126 2.976 4.416 0.116 17 0 "[ . 1 . 2 ]" 1
76 1 16 ARG H 1 16 ARG HB3 2.650 . 3.300 3.409 3.335 3.451 0.151 18 0 "[ . 1 . 2 ]" 1
77 1 15 CYS H 1 16 ARG H 3.150 . 4.300 4.036 3.926 4.143 . 0 0 "[ . 1 . 2 ]" 1
78 1 16 ARG H 1 16 ARG QG 3.150 . 5.300 3.048 2.783 3.790 . 0 0 "[ . 1 . 2 ]" 1
79 1 16 ARG HB2 1 16 ARG HE 3.150 . 4.300 3.983 3.090 4.336 0.036 8 0 "[ . 1 . 2 ]" 1
80 1 17 THR H 1 17 THR HB 2.350 . 2.700 2.583 2.523 2.653 . 0 0 "[ . 1 . 2 ]" 1
81 1 17 THR H 1 17 THR HA 2.350 . 2.700 2.835 2.811 2.862 0.162 2 0 "[ . 1 . 2 ]" 1
82 1 16 ARG HB2 1 17 THR H 2.650 . 3.300 2.394 2.164 2.598 . 0 0 "[ . 1 . 2 ]" 1
83 1 17 THR H 1 17 THR MG 2.650 . 4.800 2.134 1.901 2.364 . 0 0 "[ . 1 . 2 ]" 1
84 1 17 THR H 1 18 TYR H 2.650 . 3.300 2.378 2.264 2.491 . 0 0 "[ . 1 . 2 ]" 1
85 1 16 ARG HA 1 17 THR H 3.150 . 4.300 3.457 3.424 3.482 . 0 0 "[ . 1 . 2 ]" 1
86 1 16 ARG H 1 17 THR H 2.650 . 3.300 3.423 3.389 3.492 0.192 16 0 "[ . 1 . 2 ]" 1
87 1 17 THR HB 1 18 TYR H 3.150 . 4.700 4.041 3.969 4.135 . 0 0 "[ . 1 . 2 ]" 1
88 1 18 TYR H 1 18 TYR HB2 2.350 . 2.700 2.219 2.144 2.292 . 0 0 "[ . 1 . 2 ]" 1
89 1 18 TYR H 1 18 TYR HB3 2.650 . 3.300 3.433 3.401 3.449 0.149 14 0 "[ . 1 . 2 ]" 1
90 1 18 TYR H 1 18 TYR HD1 3.150 . 4.300 1.733 1.671 1.794 0.129 17 0 "[ . 1 . 2 ]" 1
91 1 18 TYR H 1 18 TYR HE1 3.150 . 4.300 4.129 4.036 4.185 . 0 0 "[ . 1 . 2 ]" 1
92 1 18 TYR H 1 18 TYR HA 2.650 . 3.300 2.727 2.705 2.771 . 0 0 "[ . 1 . 2 ]" 1
93 1 18 TYR H 1 19 SER H 2.650 . 3.300 2.851 2.727 2.946 . 0 0 "[ . 1 . 2 ]" 1
94 1 19 SER H 1 19 SER HA 2.350 . 2.700 2.724 2.704 2.758 0.058 16 0 "[ . 1 . 2 ]" 1
95 1 19 SER H 1 19 SER QB 2.350 . 3.300 2.283 2.034 2.892 . 0 0 "[ . 1 . 2 ]" 1
96 1 19 SER H 1 20 GLU H 2.650 . 3.300 2.854 2.690 2.936 . 0 0 "[ . 1 . 2 ]" 1
97 1 18 TYR HA 1 19 SER H 3.150 . 4.300 3.559 3.544 3.582 . 0 0 "[ . 1 . 2 ]" 1
98 1 18 TYR HB2 1 19 SER H 2.650 . 3.300 2.438 2.278 2.590 . 0 0 "[ . 1 . 2 ]" 1
99 1 18 TYR HB3 1 19 SER H 2.650 . 3.300 3.257 3.153 3.327 0.027 14 0 "[ . 1 . 2 ]" 1
100 1 19 SER H 1 34 HIS HD2 3.150 . 4.300 3.600 3.403 3.732 . 0 0 "[ . 1 . 2 ]" 1
101 1 20 GLU H 1 21 SER H 2.350 . 2.700 2.729 2.411 2.839 0.139 5 0 "[ . 1 . 2 ]" 1
102 1 20 GLU H 1 20 GLU HB2 2.650 . 3.300 2.201 2.074 2.318 . 0 0 "[ . 1 . 2 ]" 1
103 1 20 GLU H 1 20 GLU HB3 2.650 . 3.300 3.219 3.080 3.320 0.020 18 0 "[ . 1 . 2 ]" 1
104 1 19 SER QB 1 20 GLU H 2.650 . 4.300 3.257 2.726 3.691 . 0 0 "[ . 1 . 2 ]" 1
105 1 19 SER HA 1 20 GLU H 2.650 . 3.300 3.403 3.362 3.467 0.167 4 0 "[ . 1 . 2 ]" 1
106 1 20 GLU H 1 20 GLU QG 2.350 . 3.700 3.653 3.525 3.714 0.014 22 0 "[ . 1 . 2 ]" 1
107 1 20 GLU H 1 20 GLU HA 2.650 . 3.300 2.882 2.788 2.925 . 0 0 "[ . 1 . 2 ]" 1
108 1 21 SER H 1 21 SER HA 2.650 . 3.300 2.409 2.278 2.689 . 0 0 "[ . 1 . 2 ]" 1
109 1 19 SER HA 1 21 SER H 3.150 . 4.300 3.730 3.329 4.371 0.071 19 0 "[ . 1 . 2 ]" 1
110 1 20 GLU QG 1 21 SER H 2.650 . 4.300 4.422 4.301 4.483 0.183 15 0 "[ . 1 . 2 ]" 1
111 1 22 GLY H 1 23 ARG H 2.650 . 3.300 3.188 2.639 3.364 0.064 16 0 "[ . 1 . 2 ]" 1
112 1 22 GLY H 1 22 GLY HA2 2.350 . 2.700 2.784 2.691 2.825 0.125 22 0 "[ . 1 . 2 ]" 1
113 1 22 GLY H 1 22 GLY HA3 2.350 . 2.700 2.286 2.272 2.302 . 0 0 "[ . 1 . 2 ]" 1
114 1 23 ARG H 1 23 ARG HA 2.650 . 3.300 2.894 2.738 2.944 . 0 0 "[ . 1 . 2 ]" 1
115 1 22 GLY HA2 1 23 ARG H 2.650 . 3.300 3.427 3.397 3.510 0.210 3 0 "[ . 1 . 2 ]" 1
116 1 22 GLY HA3 1 23 ARG H 2.650 . 3.300 2.406 2.165 3.121 . 0 0 "[ . 1 . 2 ]" 1
117 1 23 ARG H 1 23 ARG HB2 2.650 . 3.300 3.000 2.692 3.425 0.125 8 0 "[ . 1 . 2 ]" 1
118 1 23 ARG H 1 23 ARG HB3 2.650 . 3.300 2.791 2.579 3.345 0.045 8 0 "[ . 1 . 2 ]" 1
119 1 23 ARG H 1 23 ARG QG 2.650 . 4.300 4.193 4.104 4.385 0.085 18 0 "[ . 1 . 2 ]" 1
120 1 23 ARG H 1 23 ARG QD 3.150 . 5.300 4.381 4.169 4.750 . 0 0 "[ . 1 . 2 ]" 1
121 1 18 TYR HA 1 23 ARG H 2.350 . 2.700 2.340 1.962 2.741 0.041 12 0 "[ . 1 . 2 ]" 1
122 1 23 ARG HB2 1 24 CYS H 2.650 . 3.300 3.391 3.293 3.464 0.164 19 0 "[ . 1 . 2 ]" 1
123 1 23 ARG HB3 1 24 CYS H 2.650 . 3.300 1.953 1.791 2.139 0.009 12 0 "[ . 1 . 2 ]" 1
124 1 23 ARG HA 1 24 CYS H 2.650 . 3.300 3.463 3.435 3.482 0.182 9 0 "[ . 1 . 2 ]" 1
125 1 23 ARG QD 1 24 CYS H 3.150 . 5.300 2.842 2.383 3.102 . 0 0 "[ . 1 . 2 ]" 1
126 1 24 CYS H 1 24 CYS HB3 3.150 . 4.300 4.122 4.093 4.146 . 0 0 "[ . 1 . 2 ]" 1
127 1 24 CYS H 1 24 CYS HB2 2.650 . 3.300 3.341 3.308 3.381 0.081 2 0 "[ . 1 . 2 ]" 1
128 1 18 TYR HD1 1 24 CYS H 3.150 . 4.300 4.400 4.258 4.529 0.229 22 0 "[ . 1 . 2 ]" 1
129 1 25 ARG HA 1 26 TYR H 2.650 . 3.300 3.380 3.354 3.404 0.104 4 0 "[ . 1 . 2 ]" 1
130 1 25 ARG HG3 1 26 TYR H 3.150 . 4.300 4.116 3.870 4.289 . 0 0 "[ . 1 . 2 ]" 1
131 1 26 TYR H 1 26 TYR HA 2.650 . 3.300 2.923 2.909 2.940 . 0 0 "[ . 1 . 2 ]" 1
132 1 26 TYR H 1 26 TYR HD1 3.150 . 4.300 4.226 4.071 4.362 0.062 20 0 "[ . 1 . 2 ]" 1
133 1 26 TYR H 1 27 GLY H 2.350 . 2.700 2.667 2.465 2.772 0.072 6 0 "[ . 1 . 2 ]" 1
134 1 25 ARG HB3 1 26 TYR H 3.150 . 4.300 3.195 3.090 3.308 . 0 0 "[ . 1 . 2 ]" 1
135 1 26 TYR H 1 26 TYR HB3 3.150 . 4.300 3.838 3.794 3.886 . 0 0 "[ . 1 . 2 ]" 1
136 1 26 TYR H 1 26 TYR HB2 3.150 . 4.300 2.753 2.692 2.830 . 0 0 "[ . 1 . 2 ]" 1
137 1 25 ARG QD 1 26 TYR H 3.150 . 5.300 5.027 4.570 5.262 . 0 0 "[ . 1 . 2 ]" 1
138 1 27 GLY H 1 27 GLY QA 2.350 . 3.700 2.188 2.182 2.193 . 0 0 "[ . 1 . 2 ]" 1
139 1 24 CYS HB3 1 27 GLY H 3.150 . 4.300 2.698 2.342 2.996 . 0 0 "[ . 1 . 2 ]" 1
140 1 25 ARG HA 1 27 GLY H 3.150 . 4.300 4.276 4.164 4.356 0.056 11 0 "[ . 1 . 2 ]" 1
141 1 26 TYR HA 1 27 GLY H 3.150 . 4.300 2.677 2.562 2.769 . 0 0 "[ . 1 . 2 ]" 1
142 1 26 TYR HB2 1 27 GLY H 3.150 . 4.300 4.301 4.223 4.341 0.041 11 0 "[ . 1 . 2 ]" 1
143 1 28 ALA H 1 28 ALA MB 2.650 . 4.400 2.870 2.288 3.027 . 0 0 "[ . 1 . 2 ]" 1
144 1 27 GLY QA 1 28 ALA H 3.150 . 5.300 2.200 2.052 2.836 . 0 0 "[ . 1 . 2 ]" 1
145 1 28 ALA H 1 29 LYS H 3.150 . 4.300 2.779 1.962 3.067 . 0 0 "[ . 1 . 2 ]" 1
146 1 26 TYR HB2 1 29 LYS H 3.150 . 4.300 4.181 3.603 4.395 0.095 19 0 "[ . 1 . 2 ]" 1
147 1 29 LYS H 1 29 LYS HA 2.350 . 2.700 2.894 2.891 2.898 0.198 3 0 "[ . 1 . 2 ]" 1
148 1 29 LYS H 1 29 LYS HB2 2.350 . 2.700 2.657 2.561 2.735 0.035 20 0 "[ . 1 . 2 ]" 1
149 1 29 LYS H 1 30 CYS H 2.350 . 2.700 2.271 2.122 2.487 . 0 0 "[ . 1 . 2 ]" 1
150 1 27 GLY QA 1 29 LYS H 3.150 . 5.300 3.523 3.302 4.099 . 0 0 "[ . 1 . 2 ]" 1
151 1 28 ALA MB 1 29 LYS H 3.150 . 5.300 3.009 2.693 3.133 . 0 0 "[ . 1 . 2 ]" 1
152 1 28 ALA HA 1 29 LYS H 2.650 . 3.300 3.406 3.356 3.469 0.169 19 0 "[ . 1 . 2 ]" 1
153 1 29 LYS H 1 29 LYS HB3 2.650 . 3.300 2.841 2.639 2.970 . 0 0 "[ . 1 . 2 ]" 1
154 1 29 LYS H 1 29 LYS HG3 3.150 . 4.300 4.406 4.376 4.446 0.146 19 0 "[ . 1 . 2 ]" 1
155 1 29 LYS H 1 30 CYS HA 3.150 . 4.300 4.365 4.311 4.409 0.109 3 0 "[ . 1 . 2 ]" 1
156 1 28 ALA HA 1 30 CYS H 3.150 . 4.300 4.014 3.904 4.137 . 0 0 "[ . 1 . 2 ]" 1
157 1 27 GLY QA 1 30 CYS H 3.150 . 5.300 3.959 3.575 4.316 . 0 0 "[ . 1 . 2 ]" 1
158 1 29 LYS HA 1 30 CYS H 3.150 . 4.300 3.115 2.974 3.226 . 0 0 "[ . 1 . 2 ]" 1
159 1 30 CYS H 1 30 CYS HA 2.650 . 3.300 2.862 2.810 2.889 . 0 0 "[ . 1 . 2 ]" 1
160 1 29 LYS HB3 1 30 CYS H 3.150 . 4.300 3.841 3.645 4.058 . 0 0 "[ . 1 . 2 ]" 1
161 1 29 LYS HB2 1 30 CYS H 3.150 . 4.300 4.309 4.179 4.436 0.136 16 0 "[ . 1 . 2 ]" 1
162 1 29 LYS QE 1 30 CYS H 3.150 . 5.300 5.260 5.019 5.443 0.143 13 0 "[ . 1 . 2 ]" 1
163 1 30 CYS H 1 30 CYS HB3 2.350 . 2.700 2.749 2.717 2.793 0.093 16 0 "[ . 1 . 2 ]" 1
164 1 30 CYS H 1 30 CYS HB2 3.150 . 4.300 3.646 3.598 3.707 . 0 0 "[ . 1 . 2 ]" 1
165 1 30 CYS HA 1 31 GLN H 2.350 . 2.700 2.046 2.010 2.092 . 0 0 "[ . 1 . 2 ]" 1
166 1 31 GLN H 1 31 GLN HA 2.650 . 3.300 2.918 2.910 2.937 . 0 0 "[ . 1 . 2 ]" 1
167 1 31 GLN H 1 31 GLN QB 2.650 . 3.300 2.685 2.328 3.060 . 0 0 "[ . 1 . 2 ]" 1
168 1 31 GLN H 1 31 GLN HG3 3.150 . 4.300 3.439 1.959 4.320 0.020 13 0 "[ . 1 . 2 ]" 1
169 1 30 CYS HB2 1 31 GLN H 3.150 . 4.300 3.226 3.010 3.617 . 0 0 "[ . 1 . 2 ]" 1
170 1 26 TYR HD2 1 31 GLN H 3.150 . 4.300 2.779 2.376 3.346 . 0 0 "[ . 1 . 2 ]" 1
171 1 31 GLN QB 1 31 GLN HE21 3.150 . 4.300 2.785 1.975 3.296 . 0 0 "[ . 1 . 2 ]" 1
172 1 31 GLN HE21 1 31 GLN HG3 2.650 . 3.300 2.857 2.171 3.346 0.046 21 0 "[ . 1 . 2 ]" 1
173 1 31 GLN HE22 1 31 GLN HG3 3.150 . 4.300 3.766 3.460 3.996 . 0 0 "[ . 1 . 2 ]" 1
174 1 31 GLN QB 1 31 GLN HE22 3.150 . 4.300 3.596 3.190 3.896 . 0 0 "[ . 1 . 2 ]" 1
175 1 33 ALA H 1 33 ALA MB 2.350 . 4.200 2.416 2.061 2.777 . 0 0 "[ . 1 . 2 ]" 1
176 1 33 ALA HA 1 34 HIS H 2.350 . 2.700 2.247 2.117 2.844 0.144 16 0 "[ . 1 . 2 ]" 1
177 1 34 HIS H 1 34 HIS HB2 3.150 . 4.300 2.981 2.824 3.669 . 0 0 "[ . 1 . 2 ]" 1
178 1 34 HIS HD2 1 35 GLY H 3.150 . 4.300 3.870 3.574 4.170 . 0 0 "[ . 1 . 2 ]" 1
179 1 34 HIS HB2 1 35 GLY H 3.150 . 4.300 2.810 2.298 3.241 . 0 0 "[ . 1 . 2 ]" 1
180 1 14 LEU MD2 1 35 GLY H 2.650 . 4.300 4.198 3.872 4.428 0.128 16 0 "[ . 1 . 2 ]" 1
181 1 18 TYR HD1 1 35 GLY H 2.650 . 3.300 3.333 3.172 3.482 0.182 4 0 "[ . 1 . 2 ]" 1
182 1 18 TYR HE1 1 35 GLY H 3.150 . 4.300 3.215 2.955 3.466 . 0 0 "[ . 1 . 2 ]" 1
183 1 35 GLY H 1 36 LEU H 3.150 . 4.300 3.891 3.339 4.417 0.117 18 0 "[ . 1 . 2 ]" 1
184 1 35 GLY H 1 35 GLY HA2 2.650 . 3.300 2.774 2.689 2.845 . 0 0 "[ . 1 . 2 ]" 1
185 1 35 GLY H 1 35 GLY HA3 2.650 . 3.300 2.252 2.237 2.265 . 0 0 "[ . 1 . 2 ]" 1
186 1 34 HIS HA 1 35 GLY H 2.650 . 3.300 3.202 2.797 3.423 0.123 4 0 "[ . 1 . 2 ]" 1
187 1 34 HIS HB3 1 35 GLY H 2.650 . 3.300 1.589 1.530 1.688 0.270 21 0 "[ . 1 . 2 ]" 1
188 1 36 LEU H 1 37 GLY H 3.150 . 4.300 3.512 1.941 4.468 0.168 5 0 "[ . 1 . 2 ]" 1
189 1 35 GLY HA3 1 36 LEU H 2.650 . 3.300 2.412 2.078 3.434 0.134 5 0 "[ . 1 . 2 ]" 1
190 1 36 LEU H 1 36 LEU HA 2.650 . 3.300 2.718 2.269 2.935 . 0 0 "[ . 1 . 2 ]" 1
191 1 36 LEU H 1 36 LEU HB2 2.650 . 3.300 2.679 2.104 3.410 0.110 23 0 "[ . 1 . 2 ]" 1
192 1 36 LEU H 1 36 LEU HG 3.150 . 4.300 3.981 1.762 4.394 0.094 13 0 "[ . 1 . 2 ]" 1
193 1 36 LEU H 1 36 LEU MD1 3.150 . 5.800 3.907 2.291 4.453 . 0 0 "[ . 1 . 2 ]" 1
194 1 36 LEU H 1 36 LEU MD2 3.150 . 5.800 4.222 3.510 4.821 . 0 0 "[ . 1 . 2 ]" 1
195 1 36 LEU H 1 36 LEU HB3 3.150 . 4.300 2.935 2.280 3.729 . 0 0 "[ . 1 . 2 ]" 1
196 1 14 LEU MD2 1 36 LEU H 3.150 . 5.300 3.980 3.037 5.170 . 0 0 "[ . 1 . 2 ]" 1
197 1 37 GLY H 1 37 GLY HA3 2.350 . 2.700 2.756 2.507 2.896 0.196 20 0 "[ . 1 . 2 ]" 1
198 1 37 GLY H 1 37 GLY HA2 2.350 . 2.700 2.421 2.256 2.912 0.212 15 0 "[ . 1 . 2 ]" 1
199 1 37 GLY H 1 38 GLU H 2.650 . 3.300 3.148 1.894 3.432 0.132 5 0 "[ . 1 . 2 ]" 1
200 1 36 LEU HB2 1 37 GLY H 3.150 . 4.300 3.501 2.669 4.368 0.068 15 0 "[ . 1 . 2 ]" 1
201 1 36 LEU HB3 1 37 GLY H 3.150 . 4.300 2.575 1.755 4.174 0.045 13 0 "[ . 1 . 2 ]" 1
202 1 36 LEU HG 1 37 GLY H 3.150 . 4.300 3.038 2.114 4.066 . 0 0 "[ . 1 . 2 ]" 1
203 1 38 GLU H 1 38 GLU HG3 2.650 . 3.300 3.031 2.009 3.356 0.056 15 0 "[ . 1 . 2 ]" 1
204 1 38 GLU H 1 38 GLU HB3 3.150 . 4.300 3.837 3.567 4.066 . 0 0 "[ . 1 . 2 ]" 1
205 1 37 GLY HA3 1 38 GLU H 2.650 . 3.300 3.256 2.145 3.493 0.193 8 0 "[ . 1 . 2 ]" 1
206 1 38 GLU H 1 38 GLU HA 2.650 . 3.300 2.841 2.253 2.953 . 0 0 "[ . 1 . 2 ]" 1
207 1 38 GLU H 1 38 GLU HB2 2.650 . 3.300 2.886 2.536 3.375 0.075 15 0 "[ . 1 . 2 ]" 1
208 1 38 GLU H 1 38 GLU HG2 2.650 . 3.300 3.126 2.587 3.352 0.052 13 0 "[ . 1 . 2 ]" 1
209 1 37 GLY HA3 1 39 LEU H 3.150 . 4.300 4.135 3.426 4.372 0.072 4 0 "[ . 1 . 2 ]" 1
210 1 39 LEU H 1 39 LEU HG 2.350 . 2.700 2.230 1.974 2.605 . 0 0 "[ . 1 . 2 ]" 1
211 1 14 LEU HG 1 39 LEU H 3.150 . 5.800 5.628 4.771 5.890 0.090 8 0 "[ . 1 . 2 ]" 1
212 1 39 LEU H 1 39 LEU MD1 3.150 . 5.800 3.104 2.508 3.686 . 0 0 "[ . 1 . 2 ]" 1
213 1 39 LEU H 1 39 LEU MD2 3.150 . 5.800 3.692 3.554 3.883 . 0 0 "[ . 1 . 2 ]" 1
214 1 38 GLU HA 1 39 LEU H 3.150 . 4.300 2.844 2.685 3.182 . 0 0 "[ . 1 . 2 ]" 1
215 1 39 LEU H 1 39 LEU HA 2.650 . 3.300 2.786 2.682 2.894 . 0 0 "[ . 1 . 2 ]" 1
216 1 39 LEU H 1 39 LEU QB 2.650 . 3.900 2.523 2.298 2.690 . 0 0 "[ . 1 . 2 ]" 1
217 1 38 GLU HB2 1 39 LEU H 3.150 . 4.300 4.182 3.789 4.303 0.003 2 0 "[ . 1 . 2 ]" 1
218 1 39 LEU HA 1 40 ARG H 2.650 . 3.300 3.428 3.327 3.487 0.187 15 0 "[ . 1 . 2 ]" 1
219 1 39 LEU HG 1 40 ARG H 3.150 . 4.300 4.353 4.290 4.422 0.122 23 0 "[ . 1 . 2 ]" 1
220 1 12 THR HA 1 40 ARG H 3.150 . 4.300 4.200 3.898 4.376 0.076 22 0 "[ . 1 . 2 ]" 1
221 1 40 ARG H 1 40 ARG QB 2.650 . 3.900 2.856 2.410 3.226 . 0 0 "[ . 1 . 2 ]" 1
222 1 40 ARG H 1 40 ARG QG 2.650 . 4.300 2.208 1.767 2.580 0.033 23 0 "[ . 1 . 2 ]" 1
223 1 39 LEU QD 1 40 ARG H 2.650 . 5.700 3.975 3.573 4.229 . 0 0 "[ . 1 . 2 ]" 1
224 1 41 GLN H 1 41 GLN HB2 2.650 . 3.300 2.853 2.701 2.973 . 0 0 "[ . 1 . 2 ]" 1
225 1 41 GLN H 1 41 GLN HB3 3.150 . 4.300 3.865 3.754 3.933 . 0 0 "[ . 1 . 2 ]" 1
226 1 41 GLN H 1 41 GLN HA 2.350 . 2.700 2.855 2.835 2.875 0.175 21 0 "[ . 1 . 2 ]" 1
227 1 41 GLN H 1 42 ALA HA 3.150 . 4.300 4.146 3.884 4.398 0.098 9 0 "[ . 1 . 2 ]" 1
228 1 40 ARG HA 1 41 GLN H 3.150 . 4.300 2.850 2.606 3.049 . 0 0 "[ . 1 . 2 ]" 1
229 1 41 GLN H 1 41 GLN QG 2.650 . 4.300 3.374 3.223 3.514 . 0 0 "[ . 1 . 2 ]" 1
230 1 40 ARG QB 1 41 GLN H 2.650 . 4.300 4.002 3.788 4.066 . 0 0 "[ . 1 . 2 ]" 1
231 1 40 ARG QG 1 41 GLN H 3.150 . 5.300 3.848 3.388 4.406 . 0 0 "[ . 1 . 2 ]" 1
232 1 42 ALA H 1 42 ALA HA 2.350 . 2.700 2.567 2.263 2.865 0.165 19 0 "[ . 1 . 2 ]" 1
233 1 42 ALA H 1 42 ALA MB 2.350 . 3.800 2.555 2.010 2.946 . 0 0 "[ . 1 . 2 ]" 1
234 1 41 GLN HB3 1 42 ALA H 3.150 . 4.300 3.907 2.903 4.371 0.071 10 0 "[ . 1 . 2 ]" 1
235 1 31 GLN H 1 32 PHE H 2.350 . 2.700 1.735 1.669 1.881 0.131 6 0 "[ . 1 . 2 ]" 1
236 1 32 PHE H 1 32 PHE HB2 2.650 . 3.300 2.929 2.864 3.003 . 0 0 "[ . 1 . 2 ]" 1
237 1 30 CYS HA 1 32 PHE H 2.650 . 3.300 3.265 3.027 3.401 0.101 3 0 "[ . 1 . 2 ]" 1
238 1 30 CYS HB2 1 32 PHE H 2.650 . 3.300 3.458 3.391 3.491 0.191 20 0 "[ . 1 . 2 ]" 1
239 1 31 GLN HA 1 32 PHE H 2.650 . 3.300 3.388 3.347 3.417 0.117 8 0 "[ . 1 . 2 ]" 1
240 1 31 GLN QB 1 32 PHE H 3.150 . 4.300 3.241 3.005 3.542 . 0 0 "[ . 1 . 2 ]" 1
241 1 31 GLN QG 1 32 PHE H 3.150 . 5.300 3.930 2.410 4.613 . 0 0 "[ . 1 . 2 ]" 1
242 1 32 PHE HB2 1 33 ALA H 2.650 . 3.300 2.209 1.828 2.917 . 0 0 "[ . 1 . 2 ]" 1
243 1 32 PHE HB3 1 33 ALA H 3.150 . 4.300 2.214 1.752 2.746 0.048 2 0 "[ . 1 . 2 ]" 1
244 1 13 GLU HB2 1 14 LEU H 3.150 . 4.300 3.595 3.486 3.788 . 0 0 "[ . 1 . 2 ]" 1
245 1 34 HIS H 1 34 HIS HB3 3.150 . 4.300 3.815 3.682 4.155 . 0 0 "[ . 1 . 2 ]" 1
246 1 32 PHE H 1 32 PHE HB3 3.150 . 4.300 3.924 3.880 3.965 . 0 0 "[ . 1 . 2 ]" 1
247 1 13 GLU H 1 13 GLU HB3 2.650 . 3.300 3.360 3.281 3.414 0.114 10 0 "[ . 1 . 2 ]" 1
248 1 11 LYS HB2 1 33 ALA MB 3.300 . 4.800 4.249 3.239 4.848 0.048 2 0 "[ . 1 . 2 ]" 1
249 1 12 THR MG 1 40 ARG QG 2.700 . 5.200 2.778 1.939 3.825 . 0 0 "[ . 1 . 2 ]" 1
250 1 23 ARG QG 1 25 ARG QD 2.700 . 4.700 4.578 4.337 4.804 0.104 16 0 "[ . 1 . 2 ]" 1
251 1 9 ARG QG 1 10 TYR HB2 3.300 . 4.300 3.704 3.108 4.290 . 0 0 "[ . 1 . 2 ]" 1
252 1 12 THR MG 1 40 ARG QD 3.300 . 5.800 3.979 2.915 5.309 . 0 0 "[ . 1 . 2 ]" 1
253 1 36 LEU QD 1 37 GLY HA2 2.700 . 5.600 3.240 2.609 3.918 . 0 0 "[ . 1 . 2 ]" 1
254 1 13 GLU HB2 1 33 ALA HA 2.700 . 2.700 2.458 2.111 2.735 0.035 19 0 "[ . 1 . 2 ]" 1
255 1 27 GLY QA 1 28 ALA MB 3.300 . 5.800 3.545 3.402 3.946 . 0 0 "[ . 1 . 2 ]" 1
256 1 28 ALA MB 1 29 LYS HA 3.300 . 4.800 4.068 4.000 4.169 . 0 0 "[ . 1 . 2 ]" 1
257 1 12 THR HA 1 39 LEU QD 2.700 . 5.600 3.906 2.359 5.617 0.017 22 0 "[ . 1 . 2 ]" 1
258 1 29 LYS QE 1 29 LYS HG3 2.700 . 3.700 2.695 2.178 3.358 . 0 0 "[ . 1 . 2 ]" 1
259 1 29 LYS QE 1 29 LYS HG2 2.700 . 3.700 3.010 2.422 3.406 . 0 0 "[ . 1 . 2 ]" 1
260 1 20 GLU HA 1 20 GLU HG3 3.300 . 3.300 2.472 2.016 3.040 . 0 0 "[ . 1 . 2 ]" 1
261 1 20 GLU HA 1 20 GLU HG2 3.300 . 3.300 2.506 1.972 3.216 . 0 0 "[ . 1 . 2 ]" 1
262 1 29 LYS HA 1 29 LYS HG3 3.300 . 3.300 2.130 2.048 2.266 . 0 0 "[ . 1 . 2 ]" 1
263 1 29 LYS HA 1 29 LYS HG2 3.300 . 3.300 3.279 3.075 3.386 0.086 20 0 "[ . 1 . 2 ]" 1
264 1 16 ARG HA 1 16 ARG QG 2.700 . 3.300 2.339 2.123 2.734 . 0 0 "[ . 1 . 2 ]" 1
265 1 39 LEU HA 1 39 LEU HG 2.700 . 2.700 2.753 2.695 2.854 0.154 12 0 "[ . 1 . 2 ]" 1
266 1 31 GLN HA 1 31 GLN QG 2.700 . 3.300 2.556 2.018 3.295 . 0 0 "[ . 1 . 2 ]" 1
267 1 17 THR HA 1 17 THR MG 2.700 . 3.800 3.220 3.206 3.243 . 0 0 "[ . 1 . 2 ]" 1
268 1 14 LEU HA 1 14 LEU QD 2.700 . 4.900 3.024 2.975 3.073 . 0 0 "[ . 1 . 2 ]" 1
269 1 29 LYS HA 1 29 LYS QG 2.700 . 3.300 2.102 2.030 2.222 . 0 0 "[ . 1 . 2 ]" 1
270 1 29 LYS HA 1 29 LYS HB2 2.700 . 2.700 2.624 2.542 2.696 . 0 0 "[ . 1 . 2 ]" 1
271 1 5 THR HA 1 5 THR MG 2.700 . 3.800 2.412 2.014 3.228 . 0 0 "[ . 1 . 2 ]" 1
272 1 23 ARG HA 1 23 ARG HB2 2.700 . 2.700 2.502 2.453 2.540 . 0 0 "[ . 1 . 2 ]" 1
273 1 36 LEU HA 1 36 LEU QD 2.700 . 4.900 2.939 2.507 3.409 . 0 0 "[ . 1 . 2 ]" 1
274 1 35 GLY HA3 1 36 LEU QD 3.300 . 5.500 4.933 3.657 5.271 . 0 0 "[ . 1 . 2 ]" 1
275 1 29 LYS HB2 1 29 LYS QD 2.700 . 3.700 2.308 2.165 2.496 . 0 0 "[ . 1 . 2 ]" 1
276 1 25 ARG HB3 1 25 ARG QD 2.700 . 3.700 3.289 3.149 3.454 . 0 0 "[ . 1 . 2 ]" 1
277 1 29 LYS HB3 1 29 LYS QE 2.700 . 3.700 2.965 1.918 3.696 . 0 0 "[ . 1 . 2 ]" 1
278 1 23 ARG HB2 1 23 ARG QD 2.700 . 3.700 3.104 2.821 3.233 . 0 0 "[ . 1 . 2 ]" 1
279 1 40 ARG QB 1 40 ARG QD 2.700 . 4.700 2.090 1.917 2.446 . 0 0 "[ . 1 . 2 ]" 1
280 1 30 CYS HA 1 30 CYS HB2 2.700 . 2.700 2.446 2.399 2.510 . 0 0 "[ . 1 . 2 ]" 1
281 1 15 CYS HA 1 15 CYS HB2 2.700 . 2.700 2.545 2.499 2.598 . 0 0 "[ . 1 . 2 ]" 1
282 1 36 LEU HA 1 36 LEU HB2 2.700 . 2.700 2.554 2.364 2.773 0.073 14 0 "[ . 1 . 2 ]" 1
283 1 16 ARG HA 1 16 ARG HB3 2.700 . 2.700 2.702 2.614 2.776 0.076 6 0 "[ . 1 . 2 ]" 1
284 1 31 GLN HA 1 31 GLN QB 2.700 . 2.700 2.378 2.140 2.529 . 0 0 "[ . 1 . 2 ]" 1
285 1 25 ARG HA 1 25 ARG QD 2.700 . 3.700 2.458 1.997 2.825 . 0 0 "[ . 1 . 2 ]" 1
286 1 41 GLN HA 1 41 GLN HB3 2.700 . 2.700 2.537 2.471 2.599 . 0 0 "[ . 1 . 2 ]" 1
287 1 41 GLN HA 1 41 GLN QG 2.700 . 3.300 2.460 2.275 2.784 . 0 0 "[ . 1 . 2 ]" 1
288 1 38 GLU HA 1 38 GLU QG 2.700 . 3.300 2.502 2.175 2.676 . 0 0 "[ . 1 . 2 ]" 1
289 1 40 ARG HA 1 40 ARG QG 2.700 . 3.300 3.345 3.241 3.379 0.079 17 0 "[ . 1 . 2 ]" 1
290 1 40 ARG HA 1 40 ARG QD 2.700 . 3.700 3.596 2.947 3.800 0.100 3 0 "[ . 1 . 2 ]" 1
291 1 9 ARG HA 1 9 ARG QG 2.700 . 3.300 2.551 2.008 3.055 . 0 0 "[ . 1 . 2 ]" 1
292 1 6 THR HA 1 6 THR HB 2.700 . 2.700 2.523 2.311 2.712 0.012 11 0 "[ . 1 . 2 ]" 1
293 1 10 TYR HA 1 10 TYR HB3 2.700 . 2.700 2.691 2.662 2.711 0.011 10 0 "[ . 1 . 2 ]" 1
294 1 9 ARG HA 1 9 ARG QD 2.700 . 3.700 2.703 1.838 3.699 . 0 0 "[ . 1 . 2 ]" 1
295 1 29 LYS HA 1 29 LYS QD 2.700 . 3.700 3.733 3.607 3.778 0.078 4 0 "[ . 1 . 2 ]" 1
296 1 23 ARG HA 1 23 ARG QG 2.700 . 3.300 2.321 2.195 2.519 . 0 0 "[ . 1 . 2 ]" 1
297 1 26 TYR HA 1 26 TYR HB3 2.700 . 2.700 2.508 2.463 2.569 . 0 0 "[ . 1 . 2 ]" 1
298 1 12 THR HA 1 12 THR MG 2.700 . 3.800 3.108 2.048 3.220 . 0 0 "[ . 1 . 2 ]" 1
299 1 12 THR HA 1 12 THR HB 2.700 . 2.700 2.408 2.328 2.719 0.019 22 0 "[ . 1 . 2 ]" 1
300 1 13 GLU HA 1 13 GLU HB3 2.700 . 2.700 2.737 2.662 2.777 0.077 22 0 "[ . 1 . 2 ]" 1
301 1 13 GLU HA 1 13 GLU QG 2.700 . 3.300 2.104 2.018 2.202 . 0 0 "[ . 1 . 2 ]" 1
302 1 32 PHE H 1 32 PHE QD 2.650 . 3.300 3.316 3.214 3.385 0.085 6 0 "[ . 1 . 2 ]" 1
303 1 32 PHE HB3 1 32 PHE QD 3.150 . 4.300 2.355 2.317 2.381 . 0 0 "[ . 1 . 2 ]" 1
304 1 32 PHE HB2 1 32 PHE QD 2.650 . 3.300 2.383 2.339 2.426 . 0 0 "[ . 1 . 2 ]" 1
305 1 13 GLU QG 1 32 PHE QD 3.150 . 5.300 5.059 4.912 5.302 0.002 22 0 "[ . 1 . 2 ]" 1
306 1 13 GLU HB3 1 32 PHE QD 3.150 . 4.300 4.297 4.058 4.362 0.062 5 0 "[ . 1 . 2 ]" 1
307 1 31 GLN QB 1 32 PHE QD 3.150 . 4.300 2.030 1.828 2.445 . 0 0 "[ . 1 . 2 ]" 1
308 1 26 TYR QE 1 32 PHE QD 3.150 . 5.700 5.229 4.704 5.650 . 0 0 "[ . 1 . 2 ]" 1
309 1 31 GLN HG3 1 32 PHE QE 3.150 . 6.700 4.753 3.792 5.213 . 0 0 "[ . 1 . 2 ]" 1
310 1 11 LYS HA 1 11 LYS HG3 3.150 . 4.300 3.693 3.507 3.976 . 0 0 "[ . 1 . 2 ]" 1
311 1 11 LYS QE 1 11 LYS HG3 2.650 . 4.800 3.041 2.322 3.306 . 0 0 "[ . 1 . 2 ]" 1
312 1 10 TYR HB3 1 11 LYS HG3 3.150 . 4.300 3.556 3.145 4.210 . 0 0 "[ . 1 . 2 ]" 1
313 1 10 TYR QD 1 11 LYS HG3 3.150 . 6.300 3.618 3.315 4.116 . 0 0 "[ . 1 . 2 ]" 1
314 1 11 LYS HA 1 11 LYS HG2 2.650 . 3.300 2.710 2.552 3.003 . 0 0 "[ . 1 . 2 ]" 1
315 1 11 LYS HB2 1 11 LYS HG2 2.650 . 3.300 2.931 2.749 3.011 . 0 0 "[ . 1 . 2 ]" 1
316 1 11 LYS QE 1 11 LYS HG2 2.650 . 4.800 2.160 1.959 2.580 . 0 0 "[ . 1 . 2 ]" 1
317 1 10 TYR HB3 1 11 LYS HG2 3.150 . 4.300 3.865 3.162 4.320 0.020 5 0 "[ . 1 . 2 ]" 1
318 1 10 TYR QE 1 11 LYS HG2 3.150 . 6.300 5.943 5.229 6.338 0.038 2 0 "[ . 1 . 2 ]" 1
319 1 11 LYS HA 1 11 LYS QD 3.150 . 5.300 3.781 3.002 4.113 . 0 0 "[ . 1 . 2 ]" 1
320 1 10 TYR QD 1 11 LYS QD 3.150 . 7.300 5.047 4.629 5.282 . 0 0 "[ . 1 . 2 ]" 1
321 1 10 TYR QE 1 11 LYS QD 2.650 . 6.300 6.264 5.954 6.380 0.080 21 0 "[ . 1 . 2 ]" 1
322 1 10 TYR HB3 1 11 LYS QD 3.150 . 5.300 5.195 4.872 5.337 0.037 11 0 "[ . 1 . 2 ]" 1
323 1 10 TYR QE 1 11 LYS QE 2.650 . 6.800 6.205 4.886 6.856 0.056 1 0 "[ . 1 . 2 ]" 1
324 1 9 ARG HA 1 10 TYR HD1 3.300 . 3.300 3.347 3.311 3.410 0.110 21 0 "[ . 1 . 2 ]" 1
325 1 17 THR MG 1 18 TYR H 4.300 . 4.300 2.355 2.210 2.465 . 0 0 "[ . 1 . 2 ]" 1
326 1 26 TYR QD 1 31 GLN HG3 4.300 . 6.300 5.541 3.523 6.445 0.145 15 0 "[ . 1 . 2 ]" 1
327 1 14 LEU QD 1 36 LEU QD 3.300 . 8.100 3.024 2.251 3.291 . 0 0 "[ . 1 . 2 ]" 1
328 1 36 LEU QD 1 39 LEU QD 3.300 . 8.100 4.343 2.173 5.251 . 0 0 "[ . 1 . 2 ]" 1
329 1 39 LEU QB 1 39 LEU QD 2.700 . 6.100 1.844 1.806 1.945 . 0 0 "[ . 1 . 2 ]" 1
330 1 14 LEU QB 1 14 LEU QD 2.700 . 6.100 1.988 1.915 2.058 . 0 0 "[ . 1 . 2 ]" 1
331 1 13 GLU HA 1 14 LEU QD 3.300 . 5.700 2.279 1.975 2.539 . 0 0 "[ . 1 . 2 ]" 1
332 1 13 GLU HA 1 39 LEU QD 3.300 . 5.700 3.771 2.682 4.912 . 0 0 "[ . 1 . 2 ]" 1
333 1 14 LEU QD 1 39 LEU HA 3.300 . 5.700 4.167 3.701 5.191 . 0 0 "[ . 1 . 2 ]" 1
334 1 39 LEU HA 1 39 LEU QD 3.300 . 5.000 2.429 1.816 2.816 . 0 0 "[ . 1 . 2 ]" 1
335 1 36 LEU HB3 1 36 LEU QD 2.700 . 5.100 2.005 1.883 2.149 . 0 0 "[ . 1 . 2 ]" 1
336 1 36 LEU HA 1 36 LEU HG 3.300 . 3.300 2.592 2.167 3.379 0.079 23 0 "[ . 1 . 2 ]" 1
337 1 11 LYS HB3 1 11 LYS QD 3.300 . 4.300 2.119 1.963 2.284 . 0 0 "[ . 1 . 2 ]" 1
338 1 9 ARG QB 1 9 ARG QD 3.300 . 4.300 2.259 1.919 2.784 . 0 0 "[ . 1 . 2 ]" 1
339 1 16 ARG HB2 1 16 ARG QD 3.300 . 3.300 2.854 2.211 3.367 0.067 21 0 "[ . 1 . 2 ]" 1
340 1 18 TYR HA 1 18 TYR HB3 2.700 . 2.700 2.570 2.545 2.593 . 0 0 "[ . 1 . 2 ]" 1
341 1 18 TYR HA 1 22 GLY HA3 2.700 . 2.700 2.575 2.051 2.742 0.042 12 0 "[ . 1 . 2 ]" 1
342 1 30 CYS HA 1 30 CYS HB3 2.700 . 2.700 2.380 2.323 2.423 . 0 0 "[ . 1 . 2 ]" 1
343 1 14 LEU QD 1 36 LEU HA 3.300 . 6.000 4.574 3.795 4.993 . 0 0 "[ . 1 . 2 ]" 1
344 1 11 LYS QD 1 33 ALA HA 3.300 . 4.300 3.901 3.208 4.336 0.036 21 0 "[ . 1 . 2 ]" 1
345 1 25 ARG HA 1 25 ARG HB2 2.700 . 2.700 2.405 2.345 2.445 . 0 0 "[ . 1 . 2 ]" 1
346 1 17 THR HA 1 20 GLU QB 2.700 . 3.700 3.425 2.901 3.726 0.026 15 0 "[ . 1 . 2 ]" 1
347 1 6 THR HA 1 6 THR MG 2.700 . 3.700 2.432 2.085 3.215 . 0 0 "[ . 1 . 2 ]" 1
348 1 34 HIS HA 1 34 HIS HB3 2.700 . 2.700 2.685 2.469 2.767 0.067 20 0 "[ . 1 . 2 ]" 1
349 1 12 THR HA 1 40 ARG QB 3.300 . 4.300 4.053 3.077 4.367 0.067 14 0 "[ . 1 . 2 ]" 1
350 1 23 ARG QD 1 25 ARG HB3 2.700 . 3.700 3.801 3.755 3.831 0.131 8 0 "[ . 1 . 2 ]" 1
351 1 12 THR HA 1 40 ARG QG 2.700 . 3.700 2.892 1.849 3.773 0.073 1 0 "[ . 1 . 2 ]" 1
352 1 14 LEU QD 1 34 HIS HB3 2.700 . 5.100 4.307 3.857 4.720 . 0 0 "[ . 1 . 2 ]" 1
353 1 14 LEU HG 1 36 LEU QD 2.700 . 5.100 4.912 4.081 5.203 0.103 12 0 "[ . 1 . 2 ]" 1
354 1 36 LEU QD 1 38 GLU HA 2.700 . 5.100 4.603 3.753 5.216 0.116 15 0 "[ . 1 . 2 ]" 1
355 1 26 TYR HB3 1 29 LYS QG 2.700 . 3.700 3.778 3.720 3.848 0.148 6 0 "[ . 1 . 2 ]" 1
356 1 14 LEU QB 1 16 ARG HA 3.300 . 4.300 4.380 4.265 4.426 0.126 20 0 "[ . 1 . 2 ]" 1
357 1 13 GLU QG 1 38 GLU HA 3.300 . 4.300 4.253 4.078 4.411 0.111 20 0 "[ . 1 . 2 ]" 1
358 1 12 THR MG 1 38 GLU HA 3.300 . 4.800 3.269 1.981 4.211 . 0 0 "[ . 1 . 2 ]" 1
359 1 17 THR MG 1 18 TYR HB3 3.300 . 4.800 4.768 4.703 4.851 0.051 10 0 "[ . 1 . 2 ]" 1
360 1 6 THR HB 1 9 ARG QB 2.700 . 3.700 2.965 1.936 3.737 0.037 16 0 "[ . 1 . 2 ]" 1
361 1 38 GLU HA 1 40 ARG QG 3.300 . 4.300 4.285 3.896 4.405 0.105 4 0 "[ . 1 . 2 ]" 1
362 1 40 ARG HA 1 41 GLN QG 3.300 . 4.300 4.362 4.309 4.435 0.135 8 0 "[ . 1 . 2 ]" 1
363 1 26 TYR HB3 1 30 CYS HA 2.700 . 2.700 2.615 2.387 2.790 0.090 16 0 "[ . 1 . 2 ]" 1
364 1 38 GLU HA 1 41 GLN HB2 2.700 . 2.700 2.677 2.484 2.811 0.111 8 0 "[ . 1 . 2 ]" 1
365 1 17 THR HA 1 17 THR HB 2.700 . 2.700 2.464 2.426 2.503 . 0 0 "[ . 1 . 2 ]" 1
366 1 25 ARG HB2 1 34 HIS HA 2.700 . 2.700 2.759 2.703 2.796 0.096 6 0 "[ . 1 . 2 ]" 1
367 1 25 ARG HB3 1 34 HIS HA 2.700 . 2.700 2.752 2.714 2.814 0.114 15 0 "[ . 1 . 2 ]" 1
368 1 16 ARG HB2 1 35 GLY HA3 2.700 . 2.700 2.862 2.819 2.897 0.197 5 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 6
_Distance_constraint_stats_list.Viol_count 94
_Distance_constraint_stats_list.Viol_total 202.233
_Distance_constraint_stats_list.Viol_max 0.172
_Distance_constraint_stats_list.Viol_rms 0.0586
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0637
_Distance_constraint_stats_list.Viol_average_violations_only 0.0935
_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 15 CYS 4.279 0.172 3 0 "[ . 1 . 2 ]"
1 24 CYS 4.450 0.162 6 0 "[ . 1 . 2 ]"
1 30 CYS 3.851 0.162 6 0 "[ . 1 . 2 ]"
1 34 HIS 5.005 0.172 3 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 15 CYS SG 1 24 CYS SG 3.760 3.560 3.960 3.783 3.709 3.879 . 0 0 "[ . 1 . 2 ]" 2
2 1 24 CYS SG 1 30 CYS SG 3.760 3.560 3.960 4.082 4.016 4.122 0.162 6 0 "[ . 1 . 2 ]" 2
3 1 15 CYS SG 1 30 CYS SG 3.760 3.560 3.960 3.997 3.862 4.048 0.088 22 0 "[ . 1 . 2 ]" 2
4 1 15 CYS SG 1 34 HIS NE2 3.520 3.320 3.720 3.176 3.148 3.210 0.172 3 0 "[ . 1 . 2 ]" 2
5 1 24 CYS SG 1 34 HIS NE2 3.520 3.320 3.720 3.249 3.197 3.301 0.123 16 0 "[ . 1 . 2 ]" 2
6 1 30 CYS SG 1 34 HIS NE2 3.520 3.320 3.720 3.343 3.294 3.393 0.026 14 0 "[ . 1 . 2 ]" 2
stop_
save_
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