NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
371220 |
1cej   |
4437 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1cej
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 192
_Distance_constraint_stats_list.Viol_count 795
_Distance_constraint_stats_list.Viol_total 1024.574
_Distance_constraint_stats_list.Viol_max 0.358
_Distance_constraint_stats_list.Viol_rms 0.0216
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0052
_Distance_constraint_stats_list.Viol_average_violations_only 0.0403
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 ILE 0.007 0.005 3 0 "[ . 1 . 2 . 3 ]"
1 5 HIS 0.119 0.028 3 0 "[ . 1 . 2 . 3 ]"
1 6 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 10 LYS 0.135 0.028 19 0 "[ . 1 . 2 . 3 ]"
1 14 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 15 ASN 1.133 0.098 19 0 "[ . 1 . 2 . 3 ]"
1 17 GLY 0.256 0.050 26 0 "[ . 1 . 2 . 3 ]"
1 19 PHE 1.914 0.242 5 0 "[ . 1 . 2 . 3 ]"
1 20 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 21 HIS 0.364 0.096 32 0 "[ . 1 . 2 . 3 ]"
1 22 LEU 0.850 0.242 5 0 "[ . 1 . 2 . 3 ]"
1 24 GLU 0.744 0.358 8 0 "[ . 1 . 2 . 3 ]"
1 25 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 26 GLU 0.045 0.022 6 0 "[ . 1 . 2 . 3 ]"
1 28 CYS 0.013 0.007 32 0 "[ . 1 . 2 . 3 ]"
1 29 LYS 0.816 0.089 25 0 "[ . 1 . 2 . 3 ]"
1 30 CYS 0.529 0.089 25 0 "[ . 1 . 2 . 3 ]"
1 31 LEU 0.139 0.031 32 0 "[ . 1 . 2 . 3 ]"
1 32 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 33 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 34 TYR 2.903 0.098 19 0 "[ . 1 . 2 . 3 ]"
1 35 LYS 1.581 0.075 30 0 "[ . 1 . 2 . 3 ]"
1 36 GLN 1.445 0.075 30 0 "[ . 1 . 2 . 3 ]"
1 37 GLU 0.008 0.008 22 0 "[ . 1 . 2 . 3 ]"
1 38 GLY 0.008 0.008 22 0 "[ . 1 . 2 . 3 ]"
1 40 LYS 0.023 0.014 5 0 "[ . 1 . 2 . 3 ]"
1 42 VAL 0.514 0.046 19 0 "[ . 1 . 2 . 3 ]"
1 43 GLU 0.006 0.006 25 0 "[ . 1 . 2 . 3 ]"
1 44 ASN 3.488 0.172 20 0 "[ . 1 . 2 . 3 ]"
1 45 PRO 3.473 0.172 20 0 "[ . 1 . 2 . 3 ]"
1 46 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 47 PRO 0.190 0.029 24 0 "[ . 1 . 2 . 3 ]"
1 48 THR 3.834 0.203 26 0 "[ . 1 . 2 . 3 ]"
1 49 CYS 2.022 0.189 5 0 "[ . 1 . 2 . 3 ]"
1 50 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 51 GLU 5.526 0.203 26 0 "[ . 1 . 2 . 3 ]"
1 52 ASN 0.103 0.042 26 0 "[ . 1 . 2 . 3 ]"
1 54 GLY 0.133 0.031 5 0 "[ . 1 . 2 . 3 ]"
1 56 CYS 0.364 0.126 32 0 "[ . 1 . 2 . 3 ]"
1 57 ASP 0.361 0.172 12 0 "[ . 1 . 2 . 3 ]"
1 58 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 59 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 60 ALA 0.777 0.172 12 0 "[ . 1 . 2 . 3 ]"
1 61 LYS 0.191 0.081 8 0 "[ . 1 . 2 . 3 ]"
1 62 CYS 0.191 0.081 8 0 "[ . 1 . 2 . 3 ]"
1 63 THR 0.310 0.059 29 0 "[ . 1 . 2 . 3 ]"
1 64 GLU 3.027 0.154 16 0 "[ . 1 . 2 . 3 ]"
1 65 GLU 0.177 0.023 22 0 "[ . 1 . 2 . 3 ]"
1 69 SER 0.008 0.008 23 0 "[ . 1 . 2 . 3 ]"
1 70 ASN 0.008 0.008 23 0 "[ . 1 . 2 . 3 ]"
1 71 GLY 0.083 0.083 23 0 "[ . 1 . 2 . 3 ]"
1 72 LYS 0.330 0.083 23 0 "[ . 1 . 2 . 3 ]"
1 73 LYS 1.077 0.171 5 0 "[ . 1 . 2 . 3 ]"
1 74 ILE 2.521 0.159 19 0 "[ . 1 . 2 . 3 ]"
1 75 THR 0.001 0.001 15 0 "[ . 1 . 2 . 3 ]"
1 76 CYS 0.001 0.001 15 0 "[ . 1 . 2 . 3 ]"
1 77 GLU 0.052 0.029 18 0 "[ . 1 . 2 . 3 ]"
1 78 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 79 THR 0.276 0.128 30 0 "[ . 1 . 2 . 3 ]"
1 80 LYS 0.894 0.209 5 0 "[ . 1 . 2 . 3 ]"
1 81 PRO 0.098 0.098 5 0 "[ . 1 . 2 . 3 ]"
1 83 SER 1.786 0.209 5 0 "[ . 1 . 2 . 3 ]"
1 84 TYR 4.244 0.239 14 0 "[ . 1 . 2 . 3 ]"
1 85 PRO 3.126 0.239 14 0 "[ . 1 . 2 . 3 ]"
1 86 LEU 0.858 0.108 10 0 "[ . 1 . 2 . 3 ]"
1 87 PHE 2.059 0.215 15 0 "[ . 1 . 2 . 3 ]"
1 89 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 90 ILE 0.635 0.050 26 0 "[ . 1 . 2 . 3 ]"
1 91 PHE 0.859 0.105 15 0 "[ . 1 . 2 . 3 ]"
1 92 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
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 HIS QB 1 19 PHE QD 3.600 . 3.600 3.136 1.982 3.628 0.028 3 0 "[ . 1 . 2 . 3 ]" 1
2 1 5 HIS QB 1 19 PHE QE 3.600 . 3.600 3.235 1.992 3.621 0.021 21 0 "[ . 1 . 2 . 3 ]" 1
3 1 15 ASN HA 1 34 TYR QD 3.600 . 3.600 3.631 3.537 3.698 0.098 19 0 "[ . 1 . 2 . 3 ]" 1
4 1 15 ASN HA 1 34 TYR QE 3.600 . 3.600 3.401 2.856 3.623 0.023 28 0 "[ . 1 . 2 . 3 ]" 1
5 1 17 GLY QA 1 87 PHE QD 5.500 . 5.500 4.087 3.467 4.720 . 0 0 "[ . 1 . 2 . 3 ]" 1
6 1 17 GLY QA 1 87 PHE QE 5.500 . 5.500 2.745 1.936 3.522 . 0 0 "[ . 1 . 2 . 3 ]" 1
7 1 19 PHE QD 1 20 ARG H 5.500 . 5.500 3.523 1.594 4.636 . 0 0 "[ . 1 . 2 . 3 ]" 1
8 1 19 PHE QD 1 21 HIS H 5.500 . 5.500 4.459 2.836 5.582 0.082 14 0 "[ . 1 . 2 . 3 ]" 1
9 1 19 PHE QD 1 21 HIS HD2 3.600 . 3.600 3.311 2.714 3.696 0.096 32 0 "[ . 1 . 2 . 3 ]" 1
10 1 19 PHE QD 1 22 LEU QD 3.600 . 3.600 3.472 2.227 3.842 0.242 5 0 "[ . 1 . 2 . 3 ]" 1
11 1 19 PHE QD 1 86 LEU HG 5.500 . 5.500 5.443 5.198 5.551 0.051 32 0 "[ . 1 . 2 . 3 ]" 1
12 1 19 PHE QD 1 91 PHE QB 3.600 . 3.600 2.617 1.980 3.663 0.063 14 0 "[ . 1 . 2 . 3 ]" 1
13 1 19 PHE QD 1 91 PHE QD 3.600 . 3.600 2.684 1.955 3.287 . 0 0 "[ . 1 . 2 . 3 ]" 1
14 1 19 PHE QD 1 91 PHE QE 5.500 . 5.500 3.678 2.877 4.363 . 0 0 "[ . 1 . 2 . 3 ]" 1
15 1 19 PHE QE 1 21 HIS HD2 5.500 . 5.500 4.419 2.976 5.439 . 0 0 "[ . 1 . 2 . 3 ]" 1
16 1 19 PHE QE 1 22 LEU QD 3.600 . 3.600 2.239 1.832 2.870 . 0 0 "[ . 1 . 2 . 3 ]" 1
17 1 19 PHE QE 1 86 LEU HG 5.500 . 5.500 5.195 4.541 5.546 0.046 30 0 "[ . 1 . 2 . 3 ]" 1
18 1 19 PHE QE 1 91 PHE QB 3.600 . 3.600 2.673 1.976 3.649 0.049 14 0 "[ . 1 . 2 . 3 ]" 1
19 1 19 PHE QE 1 91 PHE QD 5.500 . 5.500 3.158 1.965 4.183 . 0 0 "[ . 1 . 2 . 3 ]" 1
20 1 31 LEU H 1 34 TYR QD 3.600 . 3.600 3.464 2.938 3.631 0.031 32 0 "[ . 1 . 2 . 3 ]" 1
21 1 31 LEU HG 1 34 TYR QD 5.500 . 5.500 4.615 4.276 5.039 . 0 0 "[ . 1 . 2 . 3 ]" 1
22 1 31 LEU QD 1 34 TYR QD 5.500 . 5.500 3.507 3.297 3.914 . 0 0 "[ . 1 . 2 . 3 ]" 1
23 1 31 LEU MD1 1 34 TYR QE 5.500 . 5.500 3.572 2.994 4.043 . 0 0 "[ . 1 . 2 . 3 ]" 1
24 1 31 LEU MD2 1 87 PHE QD 2.800 . 2.800 2.550 1.902 2.822 0.022 12 0 "[ . 1 . 2 . 3 ]" 1
25 1 32 LEU H 1 34 TYR QD 5.500 . 5.500 3.742 3.459 4.794 . 0 0 "[ . 1 . 2 . 3 ]" 1
26 1 34 TYR H 1 34 TYR QD 3.600 . 3.600 3.611 3.159 3.668 0.068 30 0 "[ . 1 . 2 . 3 ]" 1
27 1 34 TYR HA 1 34 TYR QD 3.600 . 3.600 2.447 2.267 2.572 . 0 0 "[ . 1 . 2 . 3 ]" 1
28 1 34 TYR QD 1 35 LYS H 3.600 . 3.600 3.416 2.886 3.649 0.049 19 0 "[ . 1 . 2 . 3 ]" 1
29 1 34 TYR QD 1 42 VAL H 5.500 . 5.500 3.752 3.624 3.875 . 0 0 "[ . 1 . 2 . 3 ]" 1
30 1 34 TYR QD 1 42 VAL HA 3.600 . 3.600 3.485 3.364 3.646 0.046 19 0 "[ . 1 . 2 . 3 ]" 1
31 1 34 TYR QE 1 43 GLU H 5.500 . 5.500 4.070 3.647 4.326 . 0 0 "[ . 1 . 2 . 3 ]" 1
32 1 34 TYR QD 1 43 GLU QB 5.500 . 5.500 4.772 4.436 5.007 . 0 0 "[ . 1 . 2 . 3 ]" 1
33 1 34 TYR QE 1 42 VAL H 5.500 . 5.500 5.503 5.154 5.535 0.035 5 0 "[ . 1 . 2 . 3 ]" 1
34 1 34 TYR QE 1 42 VAL HA 5.500 . 5.500 3.809 3.429 4.047 . 0 0 "[ . 1 . 2 . 3 ]" 1
35 1 34 TYR QE 1 43 GLU QB 5.500 . 5.500 4.274 3.679 4.849 . 0 0 "[ . 1 . 2 . 3 ]" 1
36 1 34 TYR QE 1 43 GLU QG 3.600 . 3.600 3.011 2.179 3.606 0.006 25 0 "[ . 1 . 2 . 3 ]" 1
37 1 83 SER H 1 84 TYR QD 3.600 . 3.600 3.631 3.463 3.724 0.124 32 0 "[ . 1 . 2 . 3 ]" 1
38 1 86 LEU H 1 91 PHE QD 5.500 . 5.500 4.075 3.200 4.729 . 0 0 "[ . 1 . 2 . 3 ]" 1
39 1 86 LEU QB 1 87 PHE QD 2.800 . 2.800 2.257 1.969 2.665 . 0 0 "[ . 1 . 2 . 3 ]" 1
40 1 86 LEU QB 1 87 PHE QE 3.600 . 3.600 2.978 2.374 3.457 . 0 0 "[ . 1 . 2 . 3 ]" 1
41 1 86 LEU QD 1 87 PHE QD 3.600 . 3.600 3.594 3.500 3.708 0.108 10 0 "[ . 1 . 2 . 3 ]" 1
42 1 86 LEU QD 1 87 PHE QE 3.600 . 3.600 3.415 2.716 3.634 0.034 5 0 "[ . 1 . 2 . 3 ]" 1
43 1 87 PHE HA 1 87 PHE QD 2.800 . 2.800 2.830 2.745 3.015 0.215 15 0 "[ . 1 . 2 . 3 ]" 1
44 1 87 PHE QD 1 90 ILE HB 5.500 . 5.500 4.985 4.124 5.529 0.029 8 0 "[ . 1 . 2 . 3 ]" 1
45 1 87 PHE QD 1 90 ILE MG 5.500 . 5.500 4.792 3.231 5.510 0.010 24 0 "[ . 1 . 2 . 3 ]" 1
46 1 87 PHE QD 1 90 ILE MD 3.600 . 3.600 2.418 1.963 2.968 . 0 0 "[ . 1 . 2 . 3 ]" 1
47 1 87 PHE QD 1 91 PHE QB 3.600 . 3.600 3.480 2.898 3.647 0.047 14 0 "[ . 1 . 2 . 3 ]" 1
48 1 87 PHE QD 1 91 PHE QD 2.800 . 2.800 2.088 1.968 2.563 . 0 0 "[ . 1 . 2 . 3 ]" 1
49 1 87 PHE QD 1 91 PHE QE 3.600 . 3.600 3.204 2.542 3.601 0.001 3 0 "[ . 1 . 2 . 3 ]" 1
50 1 87 PHE QE 1 91 PHE QD 5.500 . 5.500 3.066 2.150 3.905 . 0 0 "[ . 1 . 2 . 3 ]" 1
51 1 87 PHE QE 1 91 PHE QE 5.500 . 5.500 3.256 2.271 4.085 . 0 0 "[ . 1 . 2 . 3 ]" 1
52 1 91 PHE H 1 91 PHE QD 3.600 . 3.600 3.476 2.989 3.705 0.105 15 0 "[ . 1 . 2 . 3 ]" 1
53 1 91 PHE QD 1 92 CYS H 5.500 . 5.500 4.457 3.367 4.959 . 0 0 "[ . 1 . 2 . 3 ]" 1
54 1 2 ILE MD 1 86 LEU QD 5.500 . 5.500 5.028 3.204 5.505 0.005 3 0 "[ . 1 . 2 . 3 ]" 1
55 1 5 HIS QB 1 86 LEU QD 5.500 . 5.500 2.997 1.668 5.019 . 0 0 "[ . 1 . 2 . 3 ]" 1
56 1 17 GLY H 1 90 ILE MD 4.100 . 4.100 3.977 3.278 4.150 0.050 26 0 "[ . 1 . 2 . 3 ]" 1
57 1 17 GLY QA 1 90 ILE MD 5.500 . 5.500 3.703 2.661 4.299 . 0 0 "[ . 1 . 2 . 3 ]" 1
58 1 29 LYS QB 1 90 ILE MD 5.500 . 5.500 4.756 3.670 5.540 0.040 8 0 "[ . 1 . 2 . 3 ]" 1
59 1 29 LYS QG 1 90 ILE MD 5.500 . 5.500 4.952 3.508 5.536 0.036 4 0 "[ . 1 . 2 . 3 ]" 1
60 1 29 LYS QD 1 90 ILE MD 5.500 . 5.500 3.861 2.953 4.370 . 0 0 "[ . 1 . 2 . 3 ]" 1
61 1 29 LYS QE 1 90 ILE MD 5.500 . 5.500 4.778 2.692 5.478 . 0 0 "[ . 1 . 2 . 3 ]" 1
62 1 31 LEU H 1 90 ILE MD 5.500 . 5.500 4.638 4.154 5.072 . 0 0 "[ . 1 . 2 . 3 ]" 1
63 1 31 LEU HA 1 90 ILE MG 5.500 . 5.500 3.542 2.305 4.673 . 0 0 "[ . 1 . 2 . 3 ]" 1
64 1 31 LEU HA 1 90 ILE MD 5.500 . 5.500 2.287 1.881 2.672 . 0 0 "[ . 1 . 2 . 3 ]" 1
65 1 32 LEU HA 1 90 ILE MG 5.500 . 5.500 3.133 2.696 3.606 . 0 0 "[ . 1 . 2 . 3 ]" 1
66 1 32 LEU QB 1 90 ILE MG 5.500 . 5.500 3.335 2.725 3.946 . 0 0 "[ . 1 . 2 . 3 ]" 1
67 1 32 LEU HG 1 90 ILE MG 5.500 . 5.500 1.919 1.830 2.139 . 0 0 "[ . 1 . 2 . 3 ]" 1
68 1 40 LYS H 1 40 LYS QE 5.500 . 5.500 4.592 3.818 5.391 . 0 0 "[ . 1 . 2 . 3 ]" 1
69 1 47 PRO HA 1 48 THR MG 5.500 . 5.500 3.901 3.543 5.510 0.010 29 0 "[ . 1 . 2 . 3 ]" 1
70 1 47 PRO HB3 1 74 ILE MD 5.500 . 5.500 5.235 4.167 5.529 0.029 24 0 "[ . 1 . 2 . 3 ]" 1
71 1 47 PRO QG 1 74 ILE MD 5.500 . 5.500 4.292 3.540 5.017 . 0 0 "[ . 1 . 2 . 3 ]" 1
72 1 48 THR H 1 48 THR MG 3.600 . 3.600 2.309 1.779 3.745 0.145 29 0 "[ . 1 . 2 . 3 ]" 1
73 1 48 THR H 1 74 ILE MD 5.500 . 5.500 4.138 3.487 4.890 . 0 0 "[ . 1 . 2 . 3 ]" 1
74 1 48 THR HA 1 74 ILE MD 3.600 . 3.600 2.516 1.919 3.592 . 0 0 "[ . 1 . 2 . 3 ]" 1
75 1 48 THR MG 1 49 CYS H 5.500 . 5.500 2.390 1.655 3.191 . 0 0 "[ . 1 . 2 . 3 ]" 1
76 1 48 THR MG 1 50 ASN H 3.600 . 3.600 2.548 1.992 3.355 . 0 0 "[ . 1 . 2 . 3 ]" 1
77 1 48 THR MG 1 50 ASN HB3 5.500 . 5.500 3.143 2.167 4.283 . 0 0 "[ . 1 . 2 . 3 ]" 1
78 1 48 THR MG 1 51 GLU H 3.100 . 3.100 2.015 1.767 2.280 . 0 0 "[ . 1 . 2 . 3 ]" 1
79 1 48 THR MG 1 51 GLU HA 3.600 . 3.600 3.711 3.636 3.803 0.203 26 0 "[ . 1 . 2 . 3 ]" 1
80 1 48 THR MG 1 51 GLU QB 3.600 . 3.600 2.280 1.850 3.438 . 0 0 "[ . 1 . 2 . 3 ]" 1
81 1 48 THR MG 1 51 GLU QG 5.500 . 5.500 1.798 1.663 2.375 . 0 0 "[ . 1 . 2 . 3 ]" 1
82 1 48 THR MG 1 74 ILE MD 5.500 . 5.500 4.444 3.946 4.914 . 0 0 "[ . 1 . 2 . 3 ]" 1
83 1 49 CYS H 1 74 ILE MD 5.500 . 5.500 3.727 2.631 4.650 . 0 0 "[ . 1 . 2 . 3 ]" 1
84 1 49 CYS HA 1 74 ILE MD 5.500 . 5.500 4.059 3.229 4.703 . 0 0 "[ . 1 . 2 . 3 ]" 1
85 1 54 GLY H 1 74 ILE MD 5.500 . 5.500 5.198 4.464 5.531 0.031 5 0 "[ . 1 . 2 . 3 ]" 1
86 1 54 GLY QA 1 74 ILE MG 5.500 . 5.500 4.776 3.909 5.514 0.014 9 0 "[ . 1 . 2 . 3 ]" 1
87 1 54 GLY QA 1 74 ILE MD 5.500 . 5.500 4.794 3.856 5.242 . 0 0 "[ . 1 . 2 . 3 ]" 1
88 1 56 CYS H 1 60 ALA MB 5.500 . 5.500 5.296 4.644 5.626 0.126 32 0 "[ . 1 . 2 . 3 ]" 1
89 1 56 CYS H 1 74 ILE MG 5.500 . 5.500 4.609 3.632 5.460 . 0 0 "[ . 1 . 2 . 3 ]" 1
90 1 56 CYS HA 1 60 ALA MB 5.500 . 5.500 3.576 2.673 4.771 . 0 0 "[ . 1 . 2 . 3 ]" 1
91 1 56 CYS HA 1 90 ILE MG 5.500 . 5.500 3.512 2.387 4.505 . 0 0 "[ . 1 . 2 . 3 ]" 1
92 1 56 CYS HB3 1 60 ALA MB 3.600 . 3.600 2.745 2.063 3.070 . 0 0 "[ . 1 . 2 . 3 ]" 1
93 1 57 ASP H 1 60 ALA MB 3.600 . 3.600 2.747 2.296 3.772 0.172 12 0 "[ . 1 . 2 . 3 ]" 1
94 1 57 ASP HA 1 60 ALA MB 5.500 . 5.500 4.115 3.553 4.957 . 0 0 "[ . 1 . 2 . 3 ]" 1
95 1 57 ASP QB 1 60 ALA MB 5.500 . 5.500 2.397 1.787 3.923 . 0 0 "[ . 1 . 2 . 3 ]" 1
96 1 58 ALA MB 1 59 ASP H 3.600 . 3.600 2.857 2.512 3.181 . 0 0 "[ . 1 . 2 . 3 ]" 1
97 1 58 ALA MB 1 60 ALA H 5.500 . 5.500 4.353 3.984 4.579 . 0 0 "[ . 1 . 2 . 3 ]" 1
98 1 59 ASP H 1 60 ALA MB 5.500 . 5.500 3.848 3.444 4.066 . 0 0 "[ . 1 . 2 . 3 ]" 1
99 1 60 ALA MB 1 61 LYS H 3.600 . 3.600 2.446 2.055 2.966 . 0 0 "[ . 1 . 2 . 3 ]" 1
100 1 60 ALA MB 1 76 CYS HA 5.500 . 5.500 4.170 3.339 4.773 . 0 0 "[ . 1 . 2 . 3 ]" 1
101 1 60 ALA MB 1 76 CYS HB3 5.500 . 5.500 3.150 2.447 3.701 . 0 0 "[ . 1 . 2 . 3 ]" 1
102 1 60 ALA MB 1 77 GLU H 3.600 . 3.600 3.144 2.477 3.629 0.029 18 0 "[ . 1 . 2 . 3 ]" 1
103 1 60 ALA MB 1 77 GLU HA 5.500 . 5.500 4.314 3.866 4.684 . 0 0 "[ . 1 . 2 . 3 ]" 1
104 1 60 ALA MB 1 78 CYS H 5.500 . 5.500 3.425 3.033 3.836 . 0 0 "[ . 1 . 2 . 3 ]" 1
105 1 60 ALA MB 1 78 CYS HB3 5.500 . 5.500 3.025 2.085 3.776 . 0 0 "[ . 1 . 2 . 3 ]" 1
106 1 62 CYS HA 1 74 ILE MG 5.500 . 5.500 4.471 3.576 4.955 . 0 0 "[ . 1 . 2 . 3 ]" 1
107 1 63 THR H 1 74 ILE MG 4.100 . 4.100 3.684 2.779 4.101 0.001 16 0 "[ . 1 . 2 . 3 ]" 1
108 1 63 THR H 1 74 ILE MD 3.600 . 3.600 3.605 3.555 3.659 0.059 29 0 "[ . 1 . 2 . 3 ]" 1
109 1 63 THR MG 1 64 GLU H 3.600 . 3.600 3.316 2.541 3.604 0.004 4 0 "[ . 1 . 2 . 3 ]" 1
110 1 64 GLU HA 1 74 ILE MG 5.500 . 5.500 4.481 3.928 4.812 . 0 0 "[ . 1 . 2 . 3 ]" 1
111 1 64 GLU HA 1 74 ILE MD 5.500 . 5.500 2.916 2.288 3.355 . 0 0 "[ . 1 . 2 . 3 ]" 1
112 1 64 GLU QB 1 74 ILE MD 5.500 . 5.500 2.162 1.790 3.621 . 0 0 "[ . 1 . 2 . 3 ]" 1
113 1 64 GLU QG 1 74 ILE MD 5.500 . 5.500 3.781 2.147 4.479 . 0 0 "[ . 1 . 2 . 3 ]" 1
114 1 72 LYS H 1 72 LYS QE 3.600 . 3.600 2.994 1.952 3.602 0.002 1 0 "[ . 1 . 2 . 3 ]" 1
115 1 72 LYS QB 1 74 ILE MD 5.500 . 5.500 4.896 4.082 5.576 0.076 5 0 "[ . 1 . 2 . 3 ]" 1
116 1 73 LYS H 1 74 ILE MD 5.500 . 5.500 5.392 4.764 5.524 0.024 1 0 "[ . 1 . 2 . 3 ]" 1
117 1 74 ILE H 1 74 ILE MG 3.600 . 3.600 3.613 3.489 3.759 0.159 19 0 "[ . 1 . 2 . 3 ]" 1
118 1 74 ILE HA 1 74 ILE MG 3.600 . 3.600 2.594 2.434 2.681 . 0 0 "[ . 1 . 2 . 3 ]" 1
119 1 74 ILE HA 1 74 ILE MD 3.600 . 3.600 2.075 1.916 2.467 . 0 0 "[ . 1 . 2 . 3 ]" 1
120 1 74 ILE MG 1 75 THR HA 5.500 . 5.500 3.341 3.028 3.887 . 0 0 "[ . 1 . 2 . 3 ]" 1
121 1 75 THR MG 1 76 CYS H 3.600 . 3.600 2.281 1.740 3.601 0.001 15 0 "[ . 1 . 2 . 3 ]" 1
122 1 79 THR H 1 79 THR MG 3.600 . 3.600 2.125 1.638 3.728 0.128 30 0 "[ . 1 . 2 . 3 ]" 1
123 1 79 THR MG 1 80 LYS H 3.600 . 3.600 3.324 2.374 3.638 0.038 4 0 "[ . 1 . 2 . 3 ]" 1
124 1 85 PRO HA 1 86 LEU QD 5.500 . 5.500 4.034 3.381 4.552 . 0 0 "[ . 1 . 2 . 3 ]" 1
125 1 86 LEU QD 1 87 PHE H 5.500 . 5.500 4.066 3.754 4.353 . 0 0 "[ . 1 . 2 . 3 ]" 1
126 1 86 LEU QD 1 91 PHE QB 5.500 . 5.500 2.178 1.754 4.476 . 0 0 "[ . 1 . 2 . 3 ]" 1
127 1 86 LEU QD 1 92 CYS HA 5.500 . 5.500 4.219 2.163 5.270 . 0 0 "[ . 1 . 2 . 3 ]" 1
128 1 87 PHE HA 1 90 ILE MD 5.500 . 5.500 4.536 4.288 4.953 . 0 0 "[ . 1 . 2 . 3 ]" 1
129 1 87 PHE QB 1 90 ILE MG 5.500 . 5.500 3.603 1.898 4.360 . 0 0 "[ . 1 . 2 . 3 ]" 1
130 1 87 PHE QB 1 90 ILE MD 5.500 . 5.500 2.118 1.894 2.338 . 0 0 "[ . 1 . 2 . 3 ]" 1
131 1 89 GLY H 1 90 ILE MG 5.500 . 5.500 4.057 2.546 4.857 . 0 0 "[ . 1 . 2 . 3 ]" 1
132 1 90 ILE H 1 90 ILE MG 3.600 . 3.600 2.708 1.755 3.517 . 0 0 "[ . 1 . 2 . 3 ]" 1
133 1 90 ILE HA 1 90 ILE MG 3.600 . 3.600 2.225 2.014 2.699 . 0 0 "[ . 1 . 2 . 3 ]" 1
134 1 90 ILE MG 1 91 PHE H 5.500 . 5.500 4.136 3.379 4.430 . 0 0 "[ . 1 . 2 . 3 ]" 1
135 1 90 ILE MD 1 91 PHE H 5.500 . 5.500 4.084 2.372 4.798 . 0 0 "[ . 1 . 2 . 3 ]" 1
136 1 6 GLN HA 1 6 GLN QG 2.800 . 2.800 2.188 1.983 2.478 . 0 0 "[ . 1 . 2 . 3 ]" 1
137 1 10 LYS QE 1 19 PHE H 3.600 . 3.600 3.492 3.062 3.628 0.028 19 0 "[ . 1 . 2 . 3 ]" 1
138 1 10 LYS QE 1 28 CYS H 3.600 . 3.600 3.205 2.379 3.607 0.007 32 0 "[ . 1 . 2 . 3 ]" 1
139 1 14 GLN H 1 14 GLN QG 3.600 . 3.600 2.598 1.683 3.523 . 0 0 "[ . 1 . 2 . 3 ]" 1
140 1 14 GLN QB 1 15 ASN H 4.100 . 4.100 2.321 2.114 2.666 . 0 0 "[ . 1 . 2 . 3 ]" 1
141 1 24 GLU H 1 24 GLU QG 3.600 . 3.600 3.134 2.408 3.958 0.358 8 0 "[ . 1 . 2 . 3 ]" 1
142 1 24 GLU HA 1 24 GLU QG 2.800 . 2.800 2.253 1.974 3.037 0.237 8 0 "[ . 1 . 2 . 3 ]" 1
143 1 24 GLU QG 1 25 ARG H 5.500 . 5.500 4.470 2.865 4.857 . 0 0 "[ . 1 . 2 . 3 ]" 1
144 1 25 ARG H 1 25 ARG QD 5.500 . 5.500 4.575 3.715 5.094 . 0 0 "[ . 1 . 2 . 3 ]" 1
145 1 26 GLU H 1 26 GLU QB 2.800 . 2.800 2.492 2.086 2.822 0.022 6 0 "[ . 1 . 2 . 3 ]" 1
146 1 29 LYS QB 1 30 CYS H 3.600 . 3.600 3.375 2.234 3.689 0.089 25 0 "[ . 1 . 2 . 3 ]" 1
147 1 33 ASN H 1 47 PRO QG 5.500 . 5.500 3.820 2.675 4.633 . 0 0 "[ . 1 . 2 . 3 ]" 1
148 1 35 LYS H 1 35 LYS QG 3.600 . 3.600 1.904 1.673 2.368 . 0 0 "[ . 1 . 2 . 3 ]" 1
149 1 35 LYS HA 1 35 LYS QG 3.600 . 3.600 3.247 3.203 3.300 . 0 0 "[ . 1 . 2 . 3 ]" 1
150 1 35 LYS QG 1 36 GLN H 3.600 . 3.600 3.612 3.350 3.675 0.075 30 0 "[ . 1 . 2 . 3 ]" 1
151 1 35 LYS QG 1 42 VAL H 5.500 . 5.500 2.646 2.230 2.993 . 0 0 "[ . 1 . 2 . 3 ]" 1
152 1 35 LYS QG 1 44 ASN HA 3.600 . 3.600 2.816 2.131 3.614 0.014 28 0 "[ . 1 . 2 . 3 ]" 1
153 1 35 LYS QG 1 44 ASN QB 3.600 . 3.600 1.984 1.903 2.141 . 0 0 "[ . 1 . 2 . 3 ]" 1
154 1 36 GLN H 1 36 GLN QG 3.600 . 3.600 3.587 3.513 3.639 0.039 5 0 "[ . 1 . 2 . 3 ]" 1
155 1 36 GLN HA 1 36 GLN QG 2.800 . 2.800 2.399 1.950 2.775 . 0 0 "[ . 1 . 2 . 3 ]" 1
156 1 36 GLN QB 1 37 GLU H 5.500 . 5.500 3.385 2.844 3.780 . 0 0 "[ . 1 . 2 . 3 ]" 1
157 1 36 GLN QG 1 37 GLU H 3.600 . 3.600 2.883 2.318 3.466 . 0 0 "[ . 1 . 2 . 3 ]" 1
158 1 36 GLN QG 1 40 LYS H 5.500 . 5.500 4.934 4.127 5.514 0.014 5 0 "[ . 1 . 2 . 3 ]" 1
159 1 37 GLU HA 1 37 GLU QG 3.600 . 3.600 2.272 2.010 2.680 . 0 0 "[ . 1 . 2 . 3 ]" 1
160 1 37 GLU QG 1 38 GLY H 4.100 . 4.100 3.505 2.209 4.108 0.008 22 0 "[ . 1 . 2 . 3 ]" 1
161 1 40 LYS H 1 40 LYS QG 3.600 . 3.600 2.553 1.857 3.510 . 0 0 "[ . 1 . 2 . 3 ]" 1
162 1 40 LYS H 1 40 LYS QD 5.500 . 5.500 3.955 2.183 5.070 . 0 0 "[ . 1 . 2 . 3 ]" 1
163 1 44 ASN HA 1 45 PRO QG 3.600 . 3.600 3.709 3.650 3.772 0.172 20 0 "[ . 1 . 2 . 3 ]" 1
164 1 45 PRO QG 1 46 ASN H 3.600 . 3.600 3.353 3.127 3.484 . 0 0 "[ . 1 . 2 . 3 ]" 1
165 1 47 PRO QG 1 48 THR H 5.500 . 5.500 4.602 4.207 5.002 . 0 0 "[ . 1 . 2 . 3 ]" 1
166 1 49 CYS H 1 51 GLU QG 3.600 . 3.600 3.650 3.384 3.789 0.189 5 0 "[ . 1 . 2 . 3 ]" 1
167 1 49 CYS H 1 64 GLU QB 5.500 . 5.500 4.633 3.188 5.307 . 0 0 "[ . 1 . 2 . 3 ]" 1
168 1 49 CYS H 1 64 GLU QG 5.500 . 5.500 5.316 3.490 5.538 0.038 10 0 "[ . 1 . 2 . 3 ]" 1
169 1 51 GLU H 1 51 GLU QG 3.600 . 3.600 2.079 1.660 2.728 . 0 0 "[ . 1 . 2 . 3 ]" 1
170 1 51 GLU QG 1 52 ASN HD22 5.500 . 5.500 5.146 4.450 5.542 0.042 26 0 "[ . 1 . 2 . 3 ]" 1
171 1 61 LYS H 1 61 LYS QB 2.800 . 2.800 2.282 2.058 2.591 . 0 0 "[ . 1 . 2 . 3 ]" 1
172 1 61 LYS QB 1 62 CYS H 3.600 . 3.600 3.150 2.369 3.681 0.081 8 0 "[ . 1 . 2 . 3 ]" 1
173 1 64 GLU H 1 64 GLU QB 2.800 . 2.800 2.872 2.804 2.954 0.154 16 0 "[ . 1 . 2 . 3 ]" 1
174 1 64 GLU H 1 64 GLU QG 2.800 . 2.800 2.427 2.140 2.810 0.010 13 0 "[ . 1 . 2 . 3 ]" 1
175 1 64 GLU H 1 65 GLU QG 2.800 . 2.800 2.746 2.555 2.823 0.023 22 0 "[ . 1 . 2 . 3 ]" 1
176 1 64 GLU HA 1 64 GLU QG 3.600 . 3.600 3.296 2.481 3.445 . 0 0 "[ . 1 . 2 . 3 ]" 1
177 1 64 GLU QB 1 74 ILE HA 3.600 . 3.600 3.574 3.131 3.636 0.036 24 0 "[ . 1 . 2 . 3 ]" 1
178 1 65 GLU H 1 65 GLU QG 3.600 . 3.600 1.822 1.649 2.126 . 0 0 "[ . 1 . 2 . 3 ]" 1
179 1 69 SER QB 1 70 ASN H 2.800 . 2.800 2.189 1.693 2.808 0.008 23 0 "[ . 1 . 2 . 3 ]" 1
180 1 71 GLY QA 1 72 LYS H 2.600 . 2.600 2.282 2.173 2.683 0.083 23 0 "[ . 1 . 2 . 3 ]" 1
181 1 72 LYS H 1 72 LYS QD 3.600 . 3.600 2.896 1.684 3.602 0.002 18 0 "[ . 1 . 2 . 3 ]" 1
182 1 73 LYS H 1 73 LYS QB 2.800 . 2.800 2.500 2.090 2.971 0.171 5 0 "[ . 1 . 2 . 3 ]" 1
183 1 73 LYS QB 1 74 ILE H 3.600 . 3.600 3.396 2.568 3.683 0.083 19 0 "[ . 1 . 2 . 3 ]" 1
184 1 80 LYS H 1 80 LYS QB 2.800 . 2.800 2.361 2.055 2.702 . 0 0 "[ . 1 . 2 . 3 ]" 1
185 1 80 LYS QB 1 81 PRO QD 2.800 . 2.800 1.998 1.903 2.898 0.098 5 0 "[ . 1 . 2 . 3 ]" 1
186 1 80 LYS QB 1 83 SER H 3.600 . 3.600 3.211 2.295 3.809 0.209 5 0 "[ . 1 . 2 . 3 ]" 1
187 1 80 LYS QB 1 83 SER QB 2.800 . 2.800 2.519 1.920 2.838 0.038 21 0 "[ . 1 . 2 . 3 ]" 1
188 1 84 TYR HA 1 85 PRO QG 3.600 . 3.600 3.698 3.644 3.839 0.239 14 0 "[ . 1 . 2 . 3 ]" 1
189 1 84 TYR HA 1 85 PRO QD 2.800 . 2.800 1.906 1.800 2.074 . 0 0 "[ . 1 . 2 . 3 ]" 1
190 1 85 PRO QG 1 89 GLY H 5.500 . 5.500 4.581 4.022 5.440 . 0 0 "[ . 1 . 2 . 3 ]" 1
191 1 86 LEU QB 1 87 PHE H 3.600 . 3.600 2.850 2.041 3.427 . 0 0 "[ . 1 . 2 . 3 ]" 1
192 1 86 LEU QB 1 91 PHE QB 3.600 . 3.600 2.411 1.961 3.638 0.038 15 0 "[ . 1 . 2 . 3 ]" 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 169
_Distance_constraint_stats_list.Viol_count 675
_Distance_constraint_stats_list.Viol_total 1085.074
_Distance_constraint_stats_list.Viol_max 0.327
_Distance_constraint_stats_list.Viol_rms 0.0258
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0063
_Distance_constraint_stats_list.Viol_average_violations_only 0.0502
_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 HIS 0.103 0.028 21 0 "[ . 1 . 2 . 3 ]"
1 7 CYS 0.165 0.042 27 0 "[ . 1 . 2 . 3 ]"
1 8 VAL 0.025 0.025 7 0 "[ . 1 . 2 . 3 ]"
1 10 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 12 CYS 0.119 0.087 14 0 "[ . 1 . 2 . 3 ]"
1 13 PRO 0.690 0.090 19 0 "[ . 1 . 2 . 3 ]"
1 14 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 15 ASN 0.032 0.018 5 0 "[ . 1 . 2 . 3 ]"
1 16 SER 2.939 0.127 23 0 "[ . 1 . 2 . 3 ]"
1 17 GLY 0.011 0.008 9 0 "[ . 1 . 2 . 3 ]"
1 19 PHE 0.254 0.057 5 0 "[ . 1 . 2 . 3 ]"
1 20 ARG 2.106 0.118 21 0 "[ . 1 . 2 . 3 ]"
1 21 HIS 0.554 0.093 17 0 "[ . 1 . 2 . 3 ]"
1 22 LEU 0.801 0.174 2 0 "[ . 1 . 2 . 3 ]"
1 23 ASP 0.547 0.174 2 0 "[ . 1 . 2 . 3 ]"
1 24 GLU 0.461 0.064 25 0 "[ . 1 . 2 . 3 ]"
1 25 ARG 0.998 0.172 14 0 "[ . 1 . 2 . 3 ]"
1 26 GLU 1.744 0.232 27 0 "[ . 1 . 2 . 3 ]"
1 27 GLU 1.016 0.280 30 0 "[ . 1 . 2 . 3 ]"
1 28 CYS 0.793 0.112 24 0 "[ . 1 . 2 . 3 ]"
1 29 LYS 0.365 0.064 11 0 "[ . 1 . 2 . 3 ]"
1 30 CYS 2.941 0.127 23 0 "[ . 1 . 2 . 3 ]"
1 31 LEU 0.269 0.075 1 0 "[ . 1 . 2 . 3 ]"
1 32 LEU 0.027 0.027 7 0 "[ . 1 . 2 . 3 ]"
1 33 ASN 0.295 0.032 27 0 "[ . 1 . 2 . 3 ]"
1 34 TYR 0.039 0.039 5 0 "[ . 1 . 2 . 3 ]"
1 35 LYS 2.247 0.083 19 0 "[ . 1 . 2 . 3 ]"
1 36 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 37 GLU 0.029 0.012 14 0 "[ . 1 . 2 . 3 ]"
1 38 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 39 ASP 0.102 0.029 3 0 "[ . 1 . 2 . 3 ]"
1 40 LYS 0.131 0.029 3 0 "[ . 1 . 2 . 3 ]"
1 41 CYS 0.032 0.018 5 0 "[ . 1 . 2 . 3 ]"
1 42 VAL 5.244 0.206 14 0 "[ . 1 . 2 . 3 ]"
1 43 GLU 3.418 0.206 14 0 "[ . 1 . 2 . 3 ]"
1 44 ASN 0.014 0.005 30 0 "[ . 1 . 2 . 3 ]"
1 45 PRO 0.160 0.031 19 0 "[ . 1 . 2 . 3 ]"
1 46 ASN 0.219 0.031 19 0 "[ . 1 . 2 . 3 ]"
1 47 PRO 0.367 0.032 27 0 "[ . 1 . 2 . 3 ]"
1 48 THR 0.062 0.028 7 0 "[ . 1 . 2 . 3 ]"
1 49 CYS 1.019 0.142 15 0 "[ . 1 . 2 . 3 ]"
1 50 ASN 0.156 0.048 19 0 "[ . 1 . 2 . 3 ]"
1 51 GLU 0.156 0.048 19 0 "[ . 1 . 2 . 3 ]"
1 53 ASN 2.326 0.130 16 0 "[ . 1 . 2 . 3 ]"
1 54 GLY 8.119 0.327 12 0 "[ . 1 . 2 . 3 ]"
1 55 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 56 CYS 7.869 0.327 12 0 "[ . 1 . 2 . 3 ]"
1 57 ASP 1.037 0.143 27 0 "[ . 1 . 2 . 3 ]"
1 58 ALA 1.145 0.109 27 0 "[ . 1 . 2 . 3 ]"
1 59 ASP 0.246 0.046 10 0 "[ . 1 . 2 . 3 ]"
1 60 ALA 2.009 0.130 16 0 "[ . 1 . 2 . 3 ]"
1 61 LYS 0.017 0.017 28 0 "[ . 1 . 2 . 3 ]"
1 62 CYS 0.419 0.066 10 0 "[ . 1 . 2 . 3 ]"
1 65 GLU 0.015 0.015 31 0 "[ . 1 . 2 . 3 ]"
1 66 ASP 1.328 0.143 20 0 "[ . 1 . 2 . 3 ]"
1 67 SER 0.174 0.039 29 0 "[ . 1 . 2 . 3 ]"
1 68 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 69 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 72 LYS 0.028 0.028 29 0 "[ . 1 . 2 . 3 ]"
1 73 LYS 0.017 0.012 24 0 "[ . 1 . 2 . 3 ]"
1 74 ILE 0.023 0.007 17 0 "[ . 1 . 2 . 3 ]"
1 76 CYS 0.493 0.050 21 0 "[ . 1 . 2 . 3 ]"
1 77 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 78 CYS 0.456 0.094 30 0 "[ . 1 . 2 . 3 ]"
1 79 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 80 LYS 0.401 0.046 10 0 "[ . 1 . 2 . 3 ]"
1 81 PRO 0.395 0.071 5 0 "[ . 1 . 2 . 3 ]"
1 82 ASP 1.241 0.114 4 0 "[ . 1 . 2 . 3 ]"
1 83 SER 1.087 0.114 4 0 "[ . 1 . 2 . 3 ]"
1 85 PRO 1.822 0.125 30 0 "[ . 1 . 2 . 3 ]"
1 86 LEU 0.289 0.125 30 0 "[ . 1 . 2 . 3 ]"
1 87 PHE 0.434 0.064 22 0 "[ . 1 . 2 . 3 ]"
1 88 ASP 1.382 0.084 10 0 "[ . 1 . 2 . 3 ]"
1 89 GLY 0.628 0.073 30 0 "[ . 1 . 2 . 3 ]"
1 90 ILE 0.747 0.064 11 0 "[ . 1 . 2 . 3 ]"
1 91 PHE 0.186 0.041 12 0 "[ . 1 . 2 . 3 ]"
1 92 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
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 8 VAL QG 1 20 ARG QD 5.500 . 5.500 3.839 1.964 5.411 . 0 0 "[ . 1 . 2 . 3 ]" 2
2 1 8 VAL QG 1 20 ARG HE 5.500 . 5.500 4.820 3.627 5.525 0.025 7 0 "[ . 1 . 2 . 3 ]" 2
3 1 15 ASN HA 1 31 LEU MD1 3.600 . 3.600 2.038 1.847 2.348 . 0 0 "[ . 1 . 2 . 3 ]" 2
4 1 15 ASN QB 1 31 LEU MD1 5.500 . 5.500 3.709 3.478 4.108 . 0 0 "[ . 1 . 2 . 3 ]" 2
5 1 16 SER H 1 31 LEU MD1 5.500 . 5.500 2.438 2.038 3.149 . 0 0 "[ . 1 . 2 . 3 ]" 2
6 1 16 SER HA 1 31 LEU QD 5.500 . 5.500 3.268 2.840 3.707 . 0 0 "[ . 1 . 2 . 3 ]" 2
7 1 17 GLY H 1 31 LEU MD2 4.100 . 4.100 3.195 2.154 3.847 . 0 0 "[ . 1 . 2 . 3 ]" 2
8 1 17 GLY QA 1 31 LEU MD2 5.500 . 5.500 3.034 2.552 3.611 . 0 0 "[ . 1 . 2 . 3 ]" 2
9 1 19 PHE HZ 1 22 LEU QD 3.600 . 3.600 3.216 1.897 3.657 0.057 5 0 "[ . 1 . 2 . 3 ]" 2
10 1 22 LEU QD 1 23 ASP H 5.500 . 5.500 3.855 3.379 4.495 . 0 0 "[ . 1 . 2 . 3 ]" 2
11 1 30 CYS HA 1 31 LEU QD 5.500 . 5.500 4.454 3.957 4.853 . 0 0 "[ . 1 . 2 . 3 ]" 2
12 1 31 LEU HA 1 31 LEU MD2 3.600 . 3.600 2.088 1.947 2.366 . 0 0 "[ . 1 . 2 . 3 ]" 2
13 1 31 LEU MD2 1 87 PHE QB 5.500 . 5.500 2.824 2.368 3.330 . 0 0 "[ . 1 . 2 . 3 ]" 2
14 1 31 LEU MD2 1 87 PHE HZ 3.600 . 3.600 3.405 2.914 3.614 0.014 32 0 "[ . 1 . 2 . 3 ]" 2
15 1 31 LEU MD2 1 90 ILE MG 5.500 . 5.500 3.742 2.674 4.573 . 0 0 "[ . 1 . 2 . 3 ]" 2
16 1 31 LEU MD2 1 90 ILE MD 5.500 . 5.500 1.873 1.671 2.116 . 0 0 "[ . 1 . 2 . 3 ]" 2
17 1 32 LEU HA 1 32 LEU MD2 3.600 . 3.600 2.434 1.979 2.769 . 0 0 "[ . 1 . 2 . 3 ]" 2
18 1 32 LEU MD2 1 33 ASN H 3.600 . 3.600 2.636 2.245 3.387 . 0 0 "[ . 1 . 2 . 3 ]" 2
19 1 32 LEU MD2 1 55 GLY QA 5.500 . 5.500 2.275 1.728 4.162 . 0 0 "[ . 1 . 2 . 3 ]" 2
20 1 32 LEU MD2 1 56 CYS H 5.500 . 5.500 4.557 3.801 5.204 . 0 0 "[ . 1 . 2 . 3 ]" 2
21 1 32 LEU MD2 1 56 CYS HA 5.500 . 5.500 4.416 3.527 5.306 . 0 0 "[ . 1 . 2 . 3 ]" 2
22 1 32 LEU MD2 1 74 ILE HB 5.500 . 5.500 4.376 3.178 5.371 . 0 0 "[ . 1 . 2 . 3 ]" 2
23 1 32 LEU MD2 1 74 ILE MG 5.500 . 5.500 3.043 1.776 3.822 . 0 0 "[ . 1 . 2 . 3 ]" 2
24 1 32 LEU MD2 1 90 ILE HA 5.500 . 5.500 4.668 3.424 5.527 0.027 7 0 "[ . 1 . 2 . 3 ]" 2
25 1 32 LEU MD2 1 90 ILE MG 3.600 . 3.600 2.735 1.735 3.349 . 0 0 "[ . 1 . 2 . 3 ]" 2
26 1 32 LEU MD1 1 88 ASP QB 5.500 . 5.500 2.061 1.707 3.432 . 0 0 "[ . 1 . 2 . 3 ]" 2
27 1 35 LYS H 1 42 VAL MG2 5.500 . 5.500 3.207 2.914 3.638 . 0 0 "[ . 1 . 2 . 3 ]" 2
28 1 35 LYS HB2 1 42 VAL MG1 5.500 . 5.500 5.557 5.543 5.583 0.083 19 0 "[ . 1 . 2 . 3 ]" 2
29 1 35 LYS QG 1 42 VAL MG2 5.500 . 5.500 1.799 1.768 1.825 . 0 0 "[ . 1 . 2 . 3 ]" 2
30 1 37 GLU H 1 42 VAL MG1 5.500 . 5.500 3.775 3.327 4.111 . 0 0 "[ . 1 . 2 . 3 ]" 2
31 1 37 GLU H 1 42 VAL MG2 5.500 . 5.500 4.203 3.768 4.802 . 0 0 "[ . 1 . 2 . 3 ]" 2
32 1 37 GLU HA 1 42 VAL MG2 5.500 . 5.500 4.682 4.165 5.400 . 0 0 "[ . 1 . 2 . 3 ]" 2
33 1 37 GLU QB 1 42 VAL MG1 5.500 . 5.500 2.170 1.761 3.097 . 0 0 "[ . 1 . 2 . 3 ]" 2
34 1 37 GLU QB 1 42 VAL MG2 5.500 . 5.500 2.474 1.922 3.159 . 0 0 "[ . 1 . 2 . 3 ]" 2
35 1 37 GLU QG 1 42 VAL MG1 5.500 . 5.500 3.624 2.721 4.837 . 0 0 "[ . 1 . 2 . 3 ]" 2
36 1 37 GLU QG 1 42 VAL MG2 5.500 . 5.500 3.699 2.533 4.827 . 0 0 "[ . 1 . 2 . 3 ]" 2
37 1 40 LYS H 1 42 VAL MG1 5.500 . 5.500 4.613 4.242 4.893 . 0 0 "[ . 1 . 2 . 3 ]" 2
38 1 40 LYS QG 1 42 VAL MG1 5.500 . 5.500 4.398 2.562 5.412 . 0 0 "[ . 1 . 2 . 3 ]" 2
39 1 41 CYS HA 1 42 VAL MG1 5.500 . 5.500 3.522 3.358 3.644 . 0 0 "[ . 1 . 2 . 3 ]" 2
40 1 41 CYS HA 1 42 VAL MG2 5.500 . 5.500 3.714 3.484 4.141 . 0 0 "[ . 1 . 2 . 3 ]" 2
41 1 41 CYS QB 1 42 VAL QG 5.500 . 5.500 3.931 3.836 4.072 . 0 0 "[ . 1 . 2 . 3 ]" 2
42 1 42 VAL MG1 1 43 GLU H 3.600 . 3.600 3.706 3.632 3.806 0.206 14 0 "[ . 1 . 2 . 3 ]" 2
43 1 42 VAL MG2 1 43 GLU H 3.600 . 3.600 3.085 2.644 3.511 . 0 0 "[ . 1 . 2 . 3 ]" 2
44 1 5 HIS HA 1 20 ARG QB 3.600 . 3.600 3.055 1.839 3.628 0.028 21 0 "[ . 1 . 2 . 3 ]" 2
45 1 7 CYS HA 1 20 ARG QB 3.600 . 3.600 3.295 1.972 3.642 0.042 27 0 "[ . 1 . 2 . 3 ]" 2
46 1 7 CYS HA 1 20 ARG QD 3.600 . 3.600 3.312 2.264 3.622 0.022 4 0 "[ . 1 . 2 . 3 ]" 2
47 1 10 LYS HA 1 10 LYS QG 3.600 . 3.600 2.470 1.925 3.338 . 0 0 "[ . 1 . 2 . 3 ]" 2
48 1 12 CYS HA 1 13 PRO QD 2.800 . 2.800 1.952 1.839 2.126 . 0 0 "[ . 1 . 2 . 3 ]" 2
49 1 12 CYS QB 1 13 PRO QD 3.600 . 3.600 2.622 1.898 3.687 0.087 14 0 "[ . 1 . 2 . 3 ]" 2
50 1 12 CYS QB 1 28 CYS QB 3.600 . 3.600 2.041 1.877 3.494 . 0 0 "[ . 1 . 2 . 3 ]" 2
51 1 13 PRO HB2 1 14 GLN H 3.600 . 3.600 2.602 2.048 3.452 . 0 0 "[ . 1 . 2 . 3 ]" 2
52 1 13 PRO QG 1 16 SER QB 3.600 . 3.600 3.416 3.162 3.658 0.058 17 0 "[ . 1 . 2 . 3 ]" 2
53 1 13 PRO QD 1 28 CYS QB 3.600 . 3.600 3.309 2.731 3.690 0.090 19 0 "[ . 1 . 2 . 3 ]" 2
54 1 15 ASN HB2 1 41 CYS HB2 3.600 . 3.600 3.247 2.664 3.618 0.018 5 0 "[ . 1 . 2 . 3 ]" 2
55 1 16 SER HA 1 30 CYS QB 3.600 . 3.600 3.674 3.501 3.727 0.127 23 0 "[ . 1 . 2 . 3 ]" 2
56 1 16 SER QB 1 30 CYS HA 3.600 . 3.600 2.052 1.923 2.292 . 0 0 "[ . 1 . 2 . 3 ]" 2
57 1 16 SER QB 1 31 LEU H 3.600 . 3.600 3.525 3.369 3.675 0.075 1 0 "[ . 1 . 2 . 3 ]" 2
58 1 17 GLY QA 1 87 PHE HZ 3.600 . 3.600 3.186 2.481 3.608 0.008 9 0 "[ . 1 . 2 . 3 ]" 2
59 1 20 ARG HA 1 20 ARG QG 3.600 . 3.600 2.336 2.073 3.296 . 0 0 "[ . 1 . 2 . 3 ]" 2
60 1 20 ARG HA 1 26 GLU QG 3.600 . 3.600 3.324 1.951 3.718 0.118 21 0 "[ . 1 . 2 . 3 ]" 2
61 1 20 ARG QG 1 21 HIS H 3.600 . 3.600 3.145 1.867 3.693 0.093 17 0 "[ . 1 . 2 . 3 ]" 2
62 1 20 ARG QG 1 24 GLU HA 3.600 . 3.600 3.557 2.860 3.664 0.064 25 0 "[ . 1 . 2 . 3 ]" 2
63 1 21 HIS QB 1 22 LEU H 5.500 . 5.500 2.863 1.888 3.914 . 0 0 "[ . 1 . 2 . 3 ]" 2
64 1 21 HIS QB 1 23 ASP H 5.500 . 5.500 3.286 1.931 4.928 . 0 0 "[ . 1 . 2 . 3 ]" 2
65 1 22 LEU HB2 1 23 ASP H 3.600 . 3.600 3.290 2.348 3.774 0.174 2 0 "[ . 1 . 2 . 3 ]" 2
66 1 24 GLU QB 1 25 ARG H 5.500 . 5.500 3.664 2.590 3.948 . 0 0 "[ . 1 . 2 . 3 ]" 2
67 1 25 ARG H 1 25 ARG QG 3.600 . 3.600 3.381 2.419 3.760 0.160 27 0 "[ . 1 . 2 . 3 ]" 2
68 1 25 ARG QG 1 26 GLU H 3.600 . 3.600 3.292 2.220 3.772 0.172 14 0 "[ . 1 . 2 . 3 ]" 2
69 1 26 GLU H 1 26 GLU QG 3.600 . 3.600 3.009 1.721 3.832 0.232 27 0 "[ . 1 . 2 . 3 ]" 2
70 1 26 GLU HA 1 26 GLU QG 3.600 . 3.600 2.396 1.961 3.311 . 0 0 "[ . 1 . 2 . 3 ]" 2
71 1 27 GLU HA 1 27 GLU QG 2.800 . 2.800 2.166 1.960 3.080 0.280 30 0 "[ . 1 . 2 . 3 ]" 2
72 1 27 GLU QB 1 28 CYS H 2.800 . 2.800 2.680 2.035 2.912 0.112 24 0 "[ . 1 . 2 . 3 ]" 2
73 1 27 GLU QG 1 28 CYS H 2.800 . 2.800 2.582 1.766 2.812 0.012 11 0 "[ . 1 . 2 . 3 ]" 2
74 1 28 CYS H 1 28 CYS QB 2.800 . 2.800 2.414 2.205 2.646 . 0 0 "[ . 1 . 2 . 3 ]" 2
75 1 29 LYS QG 1 30 CYS H 2.800 . 2.800 2.087 1.639 2.813 0.013 15 0 "[ . 1 . 2 . 3 ]" 2
76 1 29 LYS QD 1 90 ILE HB 3.600 . 3.600 3.576 3.360 3.664 0.064 11 0 "[ . 1 . 2 . 3 ]" 2
77 1 30 CYS H 1 30 CYS QB 2.800 . 2.800 2.715 2.529 2.786 . 0 0 "[ . 1 . 2 . 3 ]" 2
78 1 30 CYS HB3 1 31 LEU H 3.600 . 3.600 2.715 2.360 3.047 . 0 0 "[ . 1 . 2 . 3 ]" 2
79 1 30 CYS QB 1 34 TYR H 5.500 . 5.500 4.079 3.961 4.255 . 0 0 "[ . 1 . 2 . 3 ]" 2
80 1 30 CYS HB2 1 34 TYR HB2 3.600 . 3.600 3.068 2.608 3.639 0.039 5 0 "[ . 1 . 2 . 3 ]" 2
81 1 30 CYS QB 1 35 LYS HA 3.600 . 3.600 3.561 3.338 3.643 0.043 28 0 "[ . 1 . 2 . 3 ]" 2
82 1 31 LEU H 1 31 LEU QB 3.600 . 3.600 2.285 2.092 2.499 . 0 0 "[ . 1 . 2 . 3 ]" 2
83 1 31 LEU H 1 34 TYR HB2 3.600 . 3.600 2.884 2.314 3.418 . 0 0 "[ . 1 . 2 . 3 ]" 2
84 1 32 LEU HB3 1 33 ASN H 3.600 . 3.600 2.775 2.450 3.001 . 0 0 "[ . 1 . 2 . 3 ]" 2
85 1 33 ASN HA 1 44 ASN QB 3.600 . 3.600 2.784 2.337 3.200 . 0 0 "[ . 1 . 2 . 3 ]" 2
86 1 33 ASN HA 1 47 PRO HB3 3.600 . 3.600 3.502 2.506 3.632 0.032 27 0 "[ . 1 . 2 . 3 ]" 2
87 1 33 ASN HB2 1 34 TYR H 5.500 . 5.500 3.926 3.779 4.068 . 0 0 "[ . 1 . 2 . 3 ]" 2
88 1 34 TYR HA 1 44 ASN QB 3.600 . 3.600 3.002 2.445 3.519 . 0 0 "[ . 1 . 2 . 3 ]" 2
89 1 34 TYR HB3 1 35 LYS H 4.100 . 4.100 3.235 2.147 3.723 . 0 0 "[ . 1 . 2 . 3 ]" 2
90 1 35 LYS QB 1 35 LYS QD 2.800 . 2.800 2.243 2.074 2.541 . 0 0 "[ . 1 . 2 . 3 ]" 2
91 1 35 LYS HB2 1 36 GLN H 3.600 . 3.600 1.994 1.880 2.192 . 0 0 "[ . 1 . 2 . 3 ]" 2
92 1 35 LYS QB 1 44 ASN QB 3.600 . 3.600 2.815 2.204 3.195 . 0 0 "[ . 1 . 2 . 3 ]" 2
93 1 35 LYS QD 1 44 ASN HA 3.600 . 3.600 2.560 1.990 3.596 . 0 0 "[ . 1 . 2 . 3 ]" 2
94 1 37 GLU H 1 40 LYS QB 5.500 . 5.500 5.093 4.722 5.512 0.012 14 0 "[ . 1 . 2 . 3 ]" 2
95 1 38 GLY QA 1 39 ASP H 3.100 . 3.100 2.233 2.174 2.378 . 0 0 "[ . 1 . 2 . 3 ]" 2
96 1 38 GLY QA 1 40 LYS H 5.500 . 5.500 3.525 3.266 3.737 . 0 0 "[ . 1 . 2 . 3 ]" 2
97 1 39 ASP QB 1 40 LYS H 3.600 . 3.600 3.492 3.323 3.629 0.029 3 0 "[ . 1 . 2 . 3 ]" 2
98 1 41 CYS HB3 1 42 VAL H 3.600 . 3.600 3.026 2.802 3.416 . 0 0 "[ . 1 . 2 . 3 ]" 2
99 1 43 GLU H 1 43 GLU QB 2.800 . 2.800 2.095 2.049 2.157 . 0 0 "[ . 1 . 2 . 3 ]" 2
100 1 43 GLU HA 1 43 GLU QG 2.800 . 2.800 2.075 1.968 2.191 . 0 0 "[ . 1 . 2 . 3 ]" 2
101 1 43 GLU QB 1 44 ASN H 3.600 . 3.600 3.315 2.915 3.605 0.005 30 0 "[ . 1 . 2 . 3 ]" 2
102 1 43 GLU QG 1 44 ASN H 3.600 . 3.600 3.197 2.503 3.603 0.003 30 0 "[ . 1 . 2 . 3 ]" 2
103 1 44 ASN H 1 45 PRO QD 5.500 . 5.500 3.740 2.935 4.327 . 0 0 "[ . 1 . 2 . 3 ]" 2
104 1 44 ASN HA 1 45 PRO QD 2.800 . 2.800 1.873 1.799 1.980 . 0 0 "[ . 1 . 2 . 3 ]" 2
105 1 45 PRO HB2 1 46 ASN H 3.600 . 3.600 3.322 2.615 3.631 0.031 19 0 "[ . 1 . 2 . 3 ]" 2
106 1 46 ASN H 1 46 ASN QB 3.600 . 3.600 2.836 2.389 3.316 . 0 0 "[ . 1 . 2 . 3 ]" 2
107 1 46 ASN H 1 47 PRO QD 3.600 . 3.600 3.291 2.344 3.624 0.024 32 0 "[ . 1 . 2 . 3 ]" 2
108 1 46 ASN HA 1 47 PRO QD 3.600 . 3.600 1.999 1.906 2.126 . 0 0 "[ . 1 . 2 . 3 ]" 2
109 1 47 PRO HB2 1 48 THR H 4.100 . 4.100 3.065 2.440 3.912 . 0 0 "[ . 1 . 2 . 3 ]" 2
110 1 47 PRO HB2 1 74 ILE QG 3.600 . 3.600 2.771 1.978 3.602 0.002 10 0 "[ . 1 . 2 . 3 ]" 2
111 1 47 PRO QG 1 74 ILE QG 3.600 . 3.600 2.912 2.139 3.606 0.006 16 0 "[ . 1 . 2 . 3 ]" 2
112 1 48 THR H 1 54 GLY QA 4.100 . 4.100 3.081 1.776 4.128 0.028 7 0 "[ . 1 . 2 . 3 ]" 2
113 1 48 THR H 1 74 ILE QG 5.500 . 5.500 4.236 3.282 5.170 . 0 0 "[ . 1 . 2 . 3 ]" 2
114 1 49 CYS HA 1 54 GLY QA 3.600 . 3.600 3.563 3.042 3.742 0.142 15 0 "[ . 1 . 2 . 3 ]" 2
115 1 49 CYS HA 1 62 CYS HB3 5.500 . 5.500 3.809 2.131 4.346 . 0 0 "[ . 1 . 2 . 3 ]" 2
116 1 50 ASN HB3 1 51 GLU H 3.600 . 3.600 3.482 3.134 3.648 0.048 19 0 "[ . 1 . 2 . 3 ]" 2
117 1 53 ASN QB 1 56 CYS H 5.500 . 5.500 4.051 3.825 4.282 . 0 0 "[ . 1 . 2 . 3 ]" 2
118 1 53 ASN HB3 1 58 ALA HA 3.600 . 3.600 3.444 2.358 3.685 0.085 29 0 "[ . 1 . 2 . 3 ]" 2
119 1 53 ASN HD22 1 56 CYS H 5.500 . 5.500 4.261 2.751 4.904 . 0 0 "[ . 1 . 2 . 3 ]" 2
120 1 53 ASN HD21 1 60 ALA H 5.500 . 5.500 5.084 3.152 5.630 0.130 16 0 "[ . 1 . 2 . 3 ]" 2
121 1 54 GLY QA 1 55 GLY H 3.600 . 3.600 2.698 2.534 2.847 . 0 0 "[ . 1 . 2 . 3 ]" 2
122 1 54 GLY QA 1 56 CYS H 3.600 . 3.600 3.820 3.719 3.927 0.327 12 0 "[ . 1 . 2 . 3 ]" 2
123 1 55 GLY QA 1 56 CYS H 3.600 . 3.600 2.936 2.900 2.967 . 0 0 "[ . 1 . 2 . 3 ]" 2
124 1 56 CYS HB3 1 57 ASP H 4.100 . 4.100 3.314 1.787 4.243 0.143 27 0 "[ . 1 . 2 . 3 ]" 2
125 1 56 CYS HB2 1 62 CYS H 5.500 . 5.500 4.482 3.497 5.363 . 0 0 "[ . 1 . 2 . 3 ]" 2
126 1 56 CYS HB2 1 62 CYS HA 3.600 . 3.600 3.457 2.845 3.666 0.066 10 0 "[ . 1 . 2 . 3 ]" 2
127 1 57 ASP QB 1 58 ALA H 3.600 . 3.600 3.052 1.712 3.709 0.109 27 0 "[ . 1 . 2 . 3 ]" 2
128 1 57 ASP QB 1 59 ASP H 4.100 . 4.100 3.097 2.621 3.800 . 0 0 "[ . 1 . 2 . 3 ]" 2
129 1 57 ASP QB 1 60 ALA H 4.100 . 4.100 2.667 1.671 4.057 . 0 0 "[ . 1 . 2 . 3 ]" 2
130 1 57 ASP QB 1 91 PHE HA 2.800 . 2.800 2.459 1.951 2.841 0.041 12 0 "[ . 1 . 2 . 3 ]" 2
131 1 57 ASP QB 1 92 CYS H 5.500 . 5.500 2.550 1.686 4.562 . 0 0 "[ . 1 . 2 . 3 ]" 2
132 1 58 ALA H 1 59 ASP QB 5.500 . 5.500 4.493 3.678 5.361 . 0 0 "[ . 1 . 2 . 3 ]" 2
133 1 59 ASP QB 1 80 LYS QG 3.600 . 3.600 3.431 2.823 3.646 0.046 10 0 "[ . 1 . 2 . 3 ]" 2
134 1 59 ASP QB 1 60 ALA H 3.600 . 3.600 3.266 3.104 3.620 0.020 25 0 "[ . 1 . 2 . 3 ]" 2
135 1 60 ALA HA 1 78 CYS QB 3.600 . 3.600 3.553 3.306 3.688 0.088 15 0 "[ . 1 . 2 . 3 ]" 2
136 1 61 LYS H 1 61 LYS QG 3.600 . 3.600 3.030 2.115 3.617 0.017 28 0 "[ . 1 . 2 . 3 ]" 2
137 1 65 GLU H 1 65 GLU QB 2.800 . 2.800 2.671 2.481 2.815 0.015 31 0 "[ . 1 . 2 . 3 ]" 2
138 1 66 ASP H 1 66 ASP QB 2.800 . 2.800 2.637 2.043 2.943 0.143 20 0 "[ . 1 . 2 . 3 ]" 2
139 1 66 ASP QB 1 67 SER H 3.600 . 3.600 2.765 1.689 3.639 0.039 29 0 "[ . 1 . 2 . 3 ]" 2
140 1 67 SER QB 1 73 LYS QB 3.600 . 3.600 3.065 1.865 3.612 0.012 24 0 "[ . 1 . 2 . 3 ]" 2
141 1 68 GLY QA 1 69 SER H 3.600 . 3.600 2.422 2.179 2.955 . 0 0 "[ . 1 . 2 . 3 ]" 2
142 1 72 LYS H 1 72 LYS QG 3.600 . 3.600 2.610 1.696 3.628 0.028 29 0 "[ . 1 . 2 . 3 ]" 2
143 1 74 ILE H 1 74 ILE QG 3.600 . 3.600 3.408 3.150 3.607 0.007 17 0 "[ . 1 . 2 . 3 ]" 2
144 1 74 ILE HA 1 74 ILE QG 3.600 . 3.600 2.472 2.206 2.842 . 0 0 "[ . 1 . 2 . 3 ]" 2
145 1 76 CYS H 1 76 CYS QB 2.800 . 2.800 2.682 2.466 2.816 0.016 15 0 "[ . 1 . 2 . 3 ]" 2
146 1 76 CYS HB3 1 77 GLU H 5.500 . 5.500 3.158 2.629 3.733 . 0 0 "[ . 1 . 2 . 3 ]" 2
147 1 76 CYS HB3 1 89 GLY QA 3.600 . 3.600 3.534 3.091 3.650 0.050 21 0 "[ . 1 . 2 . 3 ]" 2
148 1 78 CYS HB3 1 79 THR H 5.500 . 5.500 3.708 2.786 4.379 . 0 0 "[ . 1 . 2 . 3 ]" 2
149 1 78 CYS QB 1 92 CYS QB 3.600 . 3.600 2.213 1.857 3.172 . 0 0 "[ . 1 . 2 . 3 ]" 2
150 1 78 CYS QB 1 80 LYS H 5.500 . 5.500 2.874 2.385 3.807 . 0 0 "[ . 1 . 2 . 3 ]" 2
151 1 78 CYS QB 1 83 SER QB 3.600 . 3.600 2.166 1.818 3.694 0.094 30 0 "[ . 1 . 2 . 3 ]" 2
152 1 80 LYS H 1 80 LYS QG 3.600 . 3.600 2.898 1.915 3.619 0.019 7 0 "[ . 1 . 2 . 3 ]" 2
153 1 80 LYS H 1 81 PRO QD 5.500 . 5.500 4.333 4.283 4.366 . 0 0 "[ . 1 . 2 . 3 ]" 2
154 1 80 LYS H 1 83 SER QB 3.600 . 3.600 3.206 2.493 3.633 0.033 3 0 "[ . 1 . 2 . 3 ]" 2
155 1 80 LYS HA 1 80 LYS QG 3.600 . 3.600 2.376 1.964 2.771 . 0 0 "[ . 1 . 2 . 3 ]" 2
156 1 80 LYS HA 1 81 PRO QD 2.800 . 2.800 1.983 1.950 2.077 . 0 0 "[ . 1 . 2 . 3 ]" 2
157 1 80 LYS QG 1 81 PRO QD 3.600 . 3.600 3.066 1.941 3.609 0.009 10 0 "[ . 1 . 2 . 3 ]" 2
158 1 81 PRO HB2 1 82 ASP H 3.600 . 3.600 3.087 1.638 3.671 0.071 5 0 "[ . 1 . 2 . 3 ]" 2
159 1 81 PRO QD 1 82 ASP H 5.500 . 5.500 3.260 1.688 4.936 . 0 0 "[ . 1 . 2 . 3 ]" 2
160 1 82 ASP QB 1 83 SER H 3.600 . 3.600 3.289 2.309 3.714 0.114 4 0 "[ . 1 . 2 . 3 ]" 2
161 1 85 PRO HA 1 89 GLY QA 3.600 . 3.600 3.200 2.629 3.673 0.073 30 0 "[ . 1 . 2 . 3 ]" 2
162 1 85 PRO QB 1 88 ASP HA 3.600 . 3.600 3.601 3.182 3.684 0.084 10 0 "[ . 1 . 2 . 3 ]" 2
163 1 85 PRO QB 1 89 GLY H 3.600 . 3.600 2.752 2.162 3.653 0.053 30 0 "[ . 1 . 2 . 3 ]" 2
164 1 85 PRO QB 1 86 LEU H 3.600 . 3.600 3.427 2.722 3.725 0.125 30 0 "[ . 1 . 2 . 3 ]" 2
165 1 86 LEU H 1 89 GLY QA 5.500 . 5.500 4.535 3.653 4.925 . 0 0 "[ . 1 . 2 . 3 ]" 2
166 1 87 PHE QB 1 90 ILE H 3.600 . 3.600 3.280 2.624 3.664 0.064 22 0 "[ . 1 . 2 . 3 ]" 2
167 1 87 PHE QB 1 90 ILE QG 5.500 . 5.500 2.096 1.874 3.034 . 0 0 "[ . 1 . 2 . 3 ]" 2
168 1 89 GLY QA 1 90 ILE H 3.600 . 3.600 2.902 2.628 2.973 . 0 0 "[ . 1 . 2 . 3 ]" 2
169 1 90 ILE QG 1 91 PHE H 4.100 . 4.100 2.444 1.683 3.290 . 0 0 "[ . 1 . 2 . 3 ]" 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 206
_Distance_constraint_stats_list.Viol_count 766
_Distance_constraint_stats_list.Viol_total 1323.000
_Distance_constraint_stats_list.Viol_max 0.399
_Distance_constraint_stats_list.Viol_rms 0.0295
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0063
_Distance_constraint_stats_list.Viol_average_violations_only 0.0540
_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 2 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 3 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 4 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 5 HIS 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 6 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 7 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 8 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 9 LYS 0.048 0.015 28 0 "[ . 1 . 2 . 3 ]"
1 10 LYS 0.048 0.015 28 0 "[ . 1 . 2 . 3 ]"
1 13 PRO 0.516 0.103 24 0 "[ . 1 . 2 . 3 ]"
1 14 GLN 0.640 0.103 24 0 "[ . 1 . 2 . 3 ]"
1 15 ASN 0.174 0.043 19 0 "[ . 1 . 2 . 3 ]"
1 16 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 17 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 18 CYS 0.021 0.021 28 0 "[ . 1 . 2 . 3 ]"
1 19 PHE 1.214 0.149 14 0 "[ . 1 . 2 . 3 ]"
1 20 ARG 2.046 0.350 5 0 "[ . 1 . 2 . 3 ]"
1 21 HIS 2.966 0.305 31 0 "[ . 1 . 2 . 3 ]"
1 22 LEU 2.216 0.212 32 0 "[ . 1 . 2 . 3 ]"
1 23 ASP 2.091 0.305 31 0 "[ . 1 . 2 . 3 ]"
1 24 GLU 1.619 0.212 32 0 "[ . 1 . 2 . 3 ]"
1 25 ARG 0.859 0.168 3 0 "[ . 1 . 2 . 3 ]"
1 26 GLU 2.124 0.350 5 0 "[ . 1 . 2 . 3 ]"
1 27 GLU 0.433 0.135 3 0 "[ . 1 . 2 . 3 ]"
1 28 CYS 0.455 0.135 3 0 "[ . 1 . 2 . 3 ]"
1 29 LYS 0.093 0.050 5 0 "[ . 1 . 2 . 3 ]"
1 30 CYS 0.093 0.050 5 0 "[ . 1 . 2 . 3 ]"
1 31 LEU 0.050 0.029 19 0 "[ . 1 . 2 . 3 ]"
1 32 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 33 ASN 1.150 0.077 30 0 "[ . 1 . 2 . 3 ]"
1 34 TYR 2.465 0.077 21 0 "[ . 1 . 2 . 3 ]"
1 35 LYS 2.298 0.112 30 0 "[ . 1 . 2 . 3 ]"
1 36 GLN 2.523 0.112 30 0 "[ . 1 . 2 . 3 ]"
1 37 GLU 0.274 0.036 28 0 "[ . 1 . 2 . 3 ]"
1 38 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 39 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 40 LYS 0.274 0.036 28 0 "[ . 1 . 2 . 3 ]"
1 41 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 42 VAL 0.493 0.028 9 0 "[ . 1 . 2 . 3 ]"
1 43 GLU 1.499 0.077 21 0 "[ . 1 . 2 . 3 ]"
1 44 ASN 0.268 0.051 11 0 "[ . 1 . 2 . 3 ]"
1 45 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 46 ASN 0.229 0.051 11 0 "[ . 1 . 2 . 3 ]"
1 47 PRO 0.032 0.019 19 0 "[ . 1 . 2 . 3 ]"
1 48 THR 0.659 0.115 15 0 "[ . 1 . 2 . 3 ]"
1 49 CYS 2.484 0.122 30 0 "[ . 1 . 2 . 3 ]"
1 50 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 51 GLU 2.054 0.093 5 0 "[ . 1 . 2 . 3 ]"
1 52 ASN 0.088 0.088 15 0 "[ . 1 . 2 . 3 ]"
1 53 ASN 9.878 0.364 29 0 "[ . 1 . 2 . 3 ]"
1 54 GLY 0.695 0.093 5 0 "[ . 1 . 2 . 3 ]"
1 55 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 56 CYS 6.574 0.364 29 0 "[ . 1 . 2 . 3 ]"
1 57 ASP 1.540 0.237 30 0 "[ . 1 . 2 . 3 ]"
1 58 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 59 ASP 0.148 0.049 23 0 "[ . 1 . 2 . 3 ]"
1 60 ALA 0.686 0.066 30 0 "[ . 1 . 2 . 3 ]"
1 61 LYS 0.075 0.016 29 0 "[ . 1 . 2 . 3 ]"
1 62 CYS 0.076 0.019 19 0 "[ . 1 . 2 . 3 ]"
1 63 THR 1.414 0.066 15 0 "[ . 1 . 2 . 3 ]"
1 64 GLU 0.874 0.066 15 0 "[ . 1 . 2 . 3 ]"
1 65 GLU 0.144 0.039 19 0 "[ . 1 . 2 . 3 ]"
1 66 ASP 0.144 0.039 19 0 "[ . 1 . 2 . 3 ]"
1 67 SER 0.010 0.007 29 0 "[ . 1 . 2 . 3 ]"
1 68 GLY 0.010 0.007 29 0 "[ . 1 . 2 . 3 ]"
1 70 ASN 0.028 0.011 20 0 "[ . 1 . 2 . 3 ]"
1 71 GLY 0.086 0.018 11 0 "[ . 1 . 2 . 3 ]"
1 72 LYS 0.192 0.057 5 0 "[ . 1 . 2 . 3 ]"
1 73 LYS 0.088 0.057 5 0 "[ . 1 . 2 . 3 ]"
1 74 ILE 0.150 0.028 10 0 "[ . 1 . 2 . 3 ]"
1 75 THR 0.182 0.051 15 0 "[ . 1 . 2 . 3 ]"
1 76 CYS 0.159 0.051 15 0 "[ . 1 . 2 . 3 ]"
1 77 GLU 0.035 0.011 10 0 "[ . 1 . 2 . 3 ]"
1 78 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 79 THR 0.128 0.034 30 0 "[ . 1 . 2 . 3 ]"
1 80 LYS 0.034 0.034 30 0 "[ . 1 . 2 . 3 ]"
1 81 PRO 0.580 0.148 3 0 "[ . 1 . 2 . 3 ]"
1 82 ASP 0.059 0.012 15 0 "[ . 1 . 2 . 3 ]"
1 83 SER 0.522 0.148 3 0 "[ . 1 . 2 . 3 ]"
1 84 TYR 0.591 0.081 18 0 "[ . 1 . 2 . 3 ]"
1 85 PRO 0.216 0.053 30 0 "[ . 1 . 2 . 3 ]"
1 86 LEU 1.497 0.081 10 0 "[ . 1 . 2 . 3 ]"
1 87 PHE 8.301 0.399 30 0 "[ . 1 . 2 . 3 ]"
1 88 ASP 8.278 0.399 30 0 "[ . 1 . 2 . 3 ]"
1 89 GLY 1.360 0.081 10 0 "[ . 1 . 2 . 3 ]"
1 90 ILE 0.726 0.205 30 0 "[ . 1 . 2 . 3 ]"
1 91 PHE 0.910 0.237 30 0 "[ . 1 . 2 . 3 ]"
1 92 CYS 0.794 0.081 18 0 "[ . 1 . 2 . 3 ]"
1 93 SER 0.014 0.014 30 0 "[ . 1 . 2 . 3 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 ILE H 1 3 SER H 5.500 . 5.500 3.850 2.024 4.674 . 0 0 "[ . 1 . 2 . 3 ]" 3
2 1 4 GLN H 1 5 HIS H 5.500 . 5.500 3.246 1.586 4.625 . 0 0 "[ . 1 . 2 . 3 ]" 3
3 1 5 HIS H 1 6 GLN H 3.600 . 3.600 2.686 1.517 3.594 . 0 0 "[ . 1 . 2 . 3 ]" 3
4 1 5 HIS HA 1 20 ARG H 5.500 . 5.500 3.074 1.714 4.540 . 0 0 "[ . 1 . 2 . 3 ]" 3
5 1 6 GLN H 1 7 CYS H 5.500 . 5.500 3.397 2.145 4.677 . 0 0 "[ . 1 . 2 . 3 ]" 3
6 1 7 CYS H 1 8 VAL H 5.500 . 5.500 4.325 1.871 4.701 . 0 0 "[ . 1 . 2 . 3 ]" 3
7 1 8 VAL H 1 9 LYS H 5.500 . 5.500 3.309 1.657 4.594 . 0 0 "[ . 1 . 2 . 3 ]" 3
8 1 9 LYS H 1 10 LYS H 3.600 . 3.600 2.858 1.556 3.615 0.015 28 0 "[ . 1 . 2 . 3 ]" 3
9 1 13 PRO HA 1 14 GLN H 2.600 . 2.600 2.530 2.332 2.703 0.103 24 0 "[ . 1 . 2 . 3 ]" 3
10 1 14 GLN H 1 15 ASN H 5.500 . 5.500 4.647 4.580 4.692 . 0 0 "[ . 1 . 2 . 3 ]" 3
11 1 14 GLN HA 1 15 ASN H 2.600 . 2.600 2.575 2.429 2.643 0.043 19 0 "[ . 1 . 2 . 3 ]" 3
12 1 15 ASN H 1 16 SER H 3.600 . 3.600 2.700 2.628 2.765 . 0 0 "[ . 1 . 2 . 3 ]" 3
13 1 15 ASN HA 1 16 SER H 3.600 . 3.600 3.057 2.917 3.167 . 0 0 "[ . 1 . 2 . 3 ]" 3
14 1 15 ASN HA 1 31 LEU HG 3.600 . 3.600 3.350 2.847 3.629 0.029 19 0 "[ . 1 . 2 . 3 ]" 3
15 1 16 SER H 1 17 GLY H 5.500 . 5.500 4.181 3.902 4.411 . 0 0 "[ . 1 . 2 . 3 ]" 3
16 1 16 SER H 1 31 LEU H 5.500 . 5.500 3.924 3.586 4.674 . 0 0 "[ . 1 . 2 . 3 ]" 3
17 1 16 SER H 1 31 LEU HG 5.500 . 5.500 2.776 2.357 3.293 . 0 0 "[ . 1 . 2 . 3 ]" 3
18 1 16 SER HA 1 30 CYS HA 2.800 . 2.800 1.974 1.915 2.080 . 0 0 "[ . 1 . 2 . 3 ]" 3
19 1 16 SER HA 1 31 LEU H 3.600 . 3.600 2.278 1.919 2.661 . 0 0 "[ . 1 . 2 . 3 ]" 3
20 1 16 SER HA 1 31 LEU HG 3.600 . 3.600 2.414 2.037 2.914 . 0 0 "[ . 1 . 2 . 3 ]" 3
21 1 17 GLY H 1 31 LEU H 5.500 . 5.500 4.108 3.710 4.718 . 0 0 "[ . 1 . 2 . 3 ]" 3
22 1 18 CYS HA 1 19 PHE H 2.600 . 2.600 2.390 2.257 2.570 . 0 0 "[ . 1 . 2 . 3 ]" 3
23 1 18 CYS HA 1 28 CYS HA 2.800 . 2.800 2.360 2.078 2.821 0.021 28 0 "[ . 1 . 2 . 3 ]" 3
24 1 19 PHE H 1 20 ARG H 5.500 . 5.500 3.918 2.578 4.388 . 0 0 "[ . 1 . 2 . 3 ]" 3
25 1 19 PHE H 1 21 HIS HD2 5.500 . 5.500 5.458 4.710 5.649 0.149 14 0 "[ . 1 . 2 . 3 ]" 3
26 1 19 PHE H 1 28 CYS HA 5.500 . 5.500 3.430 2.209 4.174 . 0 0 "[ . 1 . 2 . 3 ]" 3
27 1 19 PHE HA 1 20 ARG H 3.100 . 3.100 2.307 2.212 2.816 . 0 0 "[ . 1 . 2 . 3 ]" 3
28 1 19 PHE HZ 1 60 ALA H 5.500 . 5.500 5.509 5.418 5.566 0.066 30 0 "[ . 1 . 2 . 3 ]" 3
29 1 20 ARG HA 1 21 HIS H 3.100 . 3.100 2.427 2.209 3.339 0.239 30 0 "[ . 1 . 2 . 3 ]" 3
30 1 20 ARG HA 1 26 GLU HA 3.600 . 3.600 2.662 2.018 3.950 0.350 5 0 "[ . 1 . 2 . 3 ]" 3
31 1 21 HIS H 1 21 HIS HD2 3.600 . 3.600 2.931 1.828 3.597 . 0 0 "[ . 1 . 2 . 3 ]" 3
32 1 21 HIS H 1 25 ARG H 5.500 . 5.500 3.962 3.091 5.527 0.027 30 0 "[ . 1 . 2 . 3 ]" 3
33 1 21 HIS HA 1 22 LEU H 3.600 . 3.600 2.631 2.223 3.605 0.005 26 0 "[ . 1 . 2 . 3 ]" 3
34 1 21 HIS HA 1 23 ASP H 3.600 . 3.600 3.578 2.880 3.905 0.305 31 0 "[ . 1 . 2 . 3 ]" 3
35 1 22 LEU H 1 22 LEU HG 5.500 . 5.500 3.271 2.532 4.462 . 0 0 "[ . 1 . 2 . 3 ]" 3
36 1 22 LEU H 1 23 ASP H 5.500 . 5.500 2.788 1.975 3.477 . 0 0 "[ . 1 . 2 . 3 ]" 3
37 1 22 LEU H 1 25 ARG H 5.500 . 5.500 5.133 3.864 5.550 0.050 7 0 "[ . 1 . 2 . 3 ]" 3
38 1 22 LEU HA 1 23 ASP H 4.100 . 4.100 3.382 3.107 3.589 . 0 0 "[ . 1 . 2 . 3 ]" 3
39 1 22 LEU HA 1 24 GLU H 4.100 . 4.100 3.817 3.016 4.312 0.212 32 0 "[ . 1 . 2 . 3 ]" 3
40 1 22 LEU HG 1 23 ASP H 5.500 . 5.500 4.854 3.833 5.648 0.148 30 0 "[ . 1 . 2 . 3 ]" 3
41 1 23 ASP H 1 24 GLU H 4.100 . 4.100 2.473 1.349 3.311 . 0 0 "[ . 1 . 2 . 3 ]" 3
42 1 23 ASP H 1 24 GLU HA 5.500 . 5.500 4.551 3.627 5.047 . 0 0 "[ . 1 . 2 . 3 ]" 3
43 1 23 ASP HA 1 24 GLU H 4.100 . 4.100 3.108 2.794 3.595 . 0 0 "[ . 1 . 2 . 3 ]" 3
44 1 23 ASP HA 1 25 ARG H 5.500 . 5.500 4.497 4.048 5.299 . 0 0 "[ . 1 . 2 . 3 ]" 3
45 1 24 GLU HA 1 25 ARG H 5.500 . 5.500 3.080 2.606 3.595 . 0 0 "[ . 1 . 2 . 3 ]" 3
46 1 25 ARG H 1 26 GLU H 5.500 . 5.500 4.173 2.217 4.669 . 0 0 "[ . 1 . 2 . 3 ]" 3
47 1 25 ARG HA 1 26 GLU H 2.600 . 2.600 2.446 2.200 2.768 0.168 3 0 "[ . 1 . 2 . 3 ]" 3
48 1 26 GLU H 1 27 GLU H 5.500 . 5.500 4.219 1.804 4.642 . 0 0 "[ . 1 . 2 . 3 ]" 3
49 1 26 GLU HA 1 27 GLU H 3.600 . 3.600 2.473 2.202 3.542 . 0 0 "[ . 1 . 2 . 3 ]" 3
50 1 27 GLU HA 1 28 CYS H 2.600 . 2.600 2.495 2.381 2.735 0.135 3 0 "[ . 1 . 2 . 3 ]" 3
51 1 28 CYS HA 1 29 LYS H 3.100 . 3.100 2.229 2.198 2.307 . 0 0 "[ . 1 . 2 . 3 ]" 3
52 1 29 LYS HA 1 30 CYS H 2.600 . 2.600 2.389 2.241 2.650 0.050 5 0 "[ . 1 . 2 . 3 ]" 3
53 1 30 CYS H 1 31 LEU H 5.500 . 5.500 4.659 4.569 4.700 . 0 0 "[ . 1 . 2 . 3 ]" 3
54 1 30 CYS HA 1 31 LEU H 3.100 . 3.100 2.429 2.311 2.585 . 0 0 "[ . 1 . 2 . 3 ]" 3
55 1 31 LEU H 1 31 LEU HG 3.600 . 3.600 2.572 2.057 3.182 . 0 0 "[ . 1 . 2 . 3 ]" 3
56 1 31 LEU H 1 32 LEU H 5.500 . 5.500 4.488 4.444 4.535 . 0 0 "[ . 1 . 2 . 3 ]" 3
57 1 31 LEU HA 1 32 LEU H 3.100 . 3.100 2.786 2.725 2.818 . 0 0 "[ . 1 . 2 . 3 ]" 3
58 1 31 LEU HA 1 31 LEU HG 3.600 . 3.600 2.712 2.402 3.073 . 0 0 "[ . 1 . 2 . 3 ]" 3
59 1 32 LEU HA 1 32 LEU HG 3.600 . 3.600 2.277 2.088 2.947 . 0 0 "[ . 1 . 2 . 3 ]" 3
60 1 32 LEU HA 1 33 ASN H 2.600 . 2.600 2.391 2.320 2.488 . 0 0 "[ . 1 . 2 . 3 ]" 3
61 1 32 LEU HA 1 34 TYR H 3.600 . 3.600 3.131 3.064 3.304 . 0 0 "[ . 1 . 2 . 3 ]" 3
62 1 33 ASN H 1 34 TYR H 3.600 . 3.600 2.699 2.648 2.794 . 0 0 "[ . 1 . 2 . 3 ]" 3
63 1 33 ASN HA 1 34 TYR H 3.100 . 3.100 3.136 3.107 3.177 0.077 30 0 "[ . 1 . 2 . 3 ]" 3
64 1 34 TYR H 1 35 LYS H 5.500 . 5.500 4.298 4.181 4.524 . 0 0 "[ . 1 . 2 . 3 ]" 3
65 1 34 TYR H 1 44 ASN H 5.500 . 5.500 4.429 4.089 4.763 . 0 0 "[ . 1 . 2 . 3 ]" 3
66 1 34 TYR HA 1 35 LYS H 3.100 . 3.100 2.312 2.206 2.630 . 0 0 "[ . 1 . 2 . 3 ]" 3
67 1 34 TYR HA 1 43 GLU HA 2.800 . 2.800 2.839 2.813 2.877 0.077 21 0 "[ . 1 . 2 . 3 ]" 3
68 1 34 TYR HA 1 44 ASN H 3.100 . 3.100 2.856 1.951 3.118 0.018 1 0 "[ . 1 . 2 . 3 ]" 3
69 1 35 LYS H 1 36 GLN H 5.500 . 5.500 4.425 4.330 4.516 . 0 0 "[ . 1 . 2 . 3 ]" 3
70 1 35 LYS H 1 41 CYS HA 5.500 . 5.500 4.496 3.868 4.806 . 0 0 "[ . 1 . 2 . 3 ]" 3
71 1 35 LYS H 1 42 VAL H 3.600 . 3.600 3.022 2.596 3.548 . 0 0 "[ . 1 . 2 . 3 ]" 3
72 1 35 LYS H 1 43 GLU HA 5.500 . 5.500 4.065 3.824 4.526 . 0 0 "[ . 1 . 2 . 3 ]" 3
73 1 35 LYS H 1 44 ASN H 5.500 . 5.500 3.959 3.051 5.059 . 0 0 "[ . 1 . 2 . 3 ]" 3
74 1 35 LYS H 1 44 ASN HA 5.500 . 5.500 4.577 3.804 5.508 0.008 10 0 "[ . 1 . 2 . 3 ]" 3
75 1 35 LYS HA 1 36 GLN H 2.600 . 2.600 2.671 2.616 2.712 0.112 30 0 "[ . 1 . 2 . 3 ]" 3
76 1 36 GLN H 1 37 GLU H 5.500 . 5.500 4.484 4.313 4.587 . 0 0 "[ . 1 . 2 . 3 ]" 3
77 1 36 GLN HA 1 37 GLU H 2.600 . 2.600 2.270 2.207 2.395 . 0 0 "[ . 1 . 2 . 3 ]" 3
78 1 36 GLN HA 1 41 CYS HA 2.800 . 2.800 2.235 1.986 2.435 . 0 0 "[ . 1 . 2 . 3 ]" 3
79 1 36 GLN HA 1 42 VAL H 3.600 . 3.600 3.555 3.410 3.628 0.028 9 0 "[ . 1 . 2 . 3 ]" 3
80 1 37 GLU H 1 40 LYS H 3.600 . 3.600 3.558 3.217 3.636 0.036 28 0 "[ . 1 . 2 . 3 ]" 3
81 1 37 GLU H 1 41 CYS HA 3.500 . 3.500 3.006 2.332 3.386 . 0 0 "[ . 1 . 2 . 3 ]" 3
82 1 37 GLU H 1 42 VAL H 5.500 . 5.500 4.183 3.804 4.612 . 0 0 "[ . 1 . 2 . 3 ]" 3
83 1 37 GLU HA 1 38 GLY H 2.600 . 2.600 2.355 2.209 2.579 . 0 0 "[ . 1 . 2 . 3 ]" 3
84 1 38 GLY H 1 39 ASP H 5.500 . 5.500 4.257 3.913 4.552 . 0 0 "[ . 1 . 2 . 3 ]" 3
85 1 39 ASP H 1 40 LYS H 3.600 . 3.600 1.949 1.604 2.505 . 0 0 "[ . 1 . 2 . 3 ]" 3
86 1 40 LYS H 1 41 CYS H 5.500 . 5.500 4.348 4.109 4.472 . 0 0 "[ . 1 . 2 . 3 ]" 3
87 1 40 LYS HA 1 41 CYS H 2.600 . 2.600 2.270 2.218 2.394 . 0 0 "[ . 1 . 2 . 3 ]" 3
88 1 41 CYS H 1 42 VAL H 5.500 . 5.500 4.643 4.563 4.676 . 0 0 "[ . 1 . 2 . 3 ]" 3
89 1 41 CYS HA 1 42 VAL H 2.600 . 2.600 2.296 2.219 2.361 . 0 0 "[ . 1 . 2 . 3 ]" 3
90 1 42 VAL HA 1 43 GLU H 2.600 . 2.600 2.583 2.442 2.624 0.024 19 0 "[ . 1 . 2 . 3 ]" 3
91 1 42 VAL HB 1 43 GLU H 3.100 . 3.100 2.226 2.134 2.477 . 0 0 "[ . 1 . 2 . 3 ]" 3
92 1 43 GLU H 1 44 ASN H 5.500 . 5.500 4.612 4.471 4.697 . 0 0 "[ . 1 . 2 . 3 ]" 3
93 1 43 GLU HA 1 44 ASN H 2.600 . 2.600 2.258 2.200 2.371 . 0 0 "[ . 1 . 2 . 3 ]" 3
94 1 44 ASN HA 1 46 ASN H 3.600 . 3.600 3.505 3.342 3.651 0.051 11 0 "[ . 1 . 2 . 3 ]" 3
95 1 45 PRO HA 1 46 ASN H 3.600 . 3.600 3.511 3.452 3.597 . 0 0 "[ . 1 . 2 . 3 ]" 3
96 1 46 ASN HA 1 72 LYS H 5.500 . 5.500 5.375 4.776 5.520 0.020 11 0 "[ . 1 . 2 . 3 ]" 3
97 1 47 PRO HA 1 48 THR H 2.600 . 2.600 2.405 2.226 2.619 0.019 19 0 "[ . 1 . 2 . 3 ]" 3
98 1 48 THR H 1 49 CYS H 5.500 . 5.500 4.283 3.822 4.593 . 0 0 "[ . 1 . 2 . 3 ]" 3
99 1 48 THR H 1 51 GLU H 5.500 . 5.500 4.797 4.098 5.550 0.050 12 0 "[ . 1 . 2 . 3 ]" 3
100 1 48 THR HA 1 49 CYS H 3.100 . 3.100 2.820 2.438 3.207 0.107 17 0 "[ . 1 . 2 . 3 ]" 3
101 1 48 THR HA 1 50 ASN H 5.500 . 5.500 4.546 4.200 4.991 . 0 0 "[ . 1 . 2 . 3 ]" 3
102 1 48 THR HB 1 49 CYS H 3.600 . 3.600 3.514 3.260 3.715 0.115 15 0 "[ . 1 . 2 . 3 ]" 3
103 1 48 THR HB 1 50 ASN H 5.500 . 5.500 4.556 4.111 5.044 . 0 0 "[ . 1 . 2 . 3 ]" 3
104 1 49 CYS H 1 50 ASN H 3.600 . 3.600 1.908 1.715 2.004 . 0 0 "[ . 1 . 2 . 3 ]" 3
105 1 49 CYS H 1 51 GLU H 5.500 . 5.500 3.321 2.729 3.703 . 0 0 "[ . 1 . 2 . 3 ]" 3
106 1 49 CYS HA 1 50 ASN H 3.600 . 3.600 3.539 3.471 3.589 . 0 0 "[ . 1 . 2 . 3 ]" 3
107 1 49 CYS HA 1 51 GLU H 4.100 . 4.100 3.350 3.204 3.540 . 0 0 "[ . 1 . 2 . 3 ]" 3
108 1 49 CYS HA 1 53 ASN HA 3.600 . 3.600 3.652 3.486 3.722 0.122 30 0 "[ . 1 . 2 . 3 ]" 3
109 1 49 CYS HA 1 54 GLY H 3.600 . 3.600 2.381 2.150 2.636 . 0 0 "[ . 1 . 2 . 3 ]" 3
110 1 50 ASN H 1 51 GLU H 3.600 . 3.600 2.672 2.593 2.794 . 0 0 "[ . 1 . 2 . 3 ]" 3
111 1 51 GLU H 1 52 ASN H 5.500 . 5.500 3.385 3.141 4.407 . 0 0 "[ . 1 . 2 . 3 ]" 3
112 1 51 GLU H 1 53 ASN H 4.100 . 4.100 4.138 4.074 4.173 0.073 32 0 "[ . 1 . 2 . 3 ]" 3
113 1 51 GLU H 1 54 GLY H 4.100 . 4.100 3.970 3.351 4.193 0.093 5 0 "[ . 1 . 2 . 3 ]" 3
114 1 51 GLU HA 1 52 ASN H 3.100 . 3.100 2.666 2.525 2.831 . 0 0 "[ . 1 . 2 . 3 ]" 3
115 1 52 ASN H 1 53 ASN H 3.600 . 3.600 3.288 3.134 3.688 0.088 15 0 "[ . 1 . 2 . 3 ]" 3
116 1 52 ASN HA 1 53 ASN H 3.600 . 3.600 2.522 2.421 2.711 . 0 0 "[ . 1 . 2 . 3 ]" 3
117 1 53 ASN H 1 54 GLY H 4.100 . 4.100 3.172 2.687 3.407 . 0 0 "[ . 1 . 2 . 3 ]" 3
118 1 53 ASN HA 1 54 GLY H 3.600 . 3.600 2.368 2.206 2.645 . 0 0 "[ . 1 . 2 . 3 ]" 3
119 1 53 ASN HA 1 56 CYS H 2.800 . 2.800 3.005 2.930 3.164 0.364 29 0 "[ . 1 . 2 . 3 ]" 3
120 1 54 GLY H 1 55 GLY H 3.600 . 3.600 2.692 2.331 3.216 . 0 0 "[ . 1 . 2 . 3 ]" 3
121 1 55 GLY H 1 56 CYS H 3.100 . 3.100 1.938 1.372 2.486 . 0 0 "[ . 1 . 2 . 3 ]" 3
122 1 56 CYS H 1 57 ASP H 5.500 . 5.500 4.348 3.593 4.661 . 0 0 "[ . 1 . 2 . 3 ]" 3
123 1 56 CYS HA 1 57 ASP H 3.600 . 3.600 2.296 2.169 2.809 . 0 0 "[ . 1 . 2 . 3 ]" 3
124 1 57 ASP H 1 59 ASP H 5.500 . 5.500 5.188 4.217 5.549 0.049 23 0 "[ . 1 . 2 . 3 ]" 3
125 1 57 ASP H 1 60 ALA H 5.500 . 5.500 4.257 3.673 5.049 . 0 0 "[ . 1 . 2 . 3 ]" 3
126 1 57 ASP H 1 90 ILE H 5.500 . 5.500 4.775 4.210 5.503 0.003 30 0 "[ . 1 . 2 . 3 ]" 3
127 1 57 ASP H 1 90 ILE HA 2.600 . 2.600 2.461 1.871 2.805 0.205 30 0 "[ . 1 . 2 . 3 ]" 3
128 1 57 ASP H 1 91 PHE HA 5.500 . 5.500 4.598 4.012 5.198 . 0 0 "[ . 1 . 2 . 3 ]" 3
129 1 57 ASP H 1 91 PHE H 5.500 . 5.500 4.590 4.059 5.043 . 0 0 "[ . 1 . 2 . 3 ]" 3
130 1 57 ASP HA 1 91 PHE HA 3.600 . 3.600 3.594 3.388 3.837 0.237 30 0 "[ . 1 . 2 . 3 ]" 3
131 1 58 ALA H 1 59 ASP H 3.600 . 3.600 2.409 1.530 2.841 . 0 0 "[ . 1 . 2 . 3 ]" 3
132 1 58 ALA H 1 60 ALA H 5.500 . 5.500 3.478 2.087 4.095 . 0 0 "[ . 1 . 2 . 3 ]" 3
133 1 58 ALA HA 1 59 ASP H 3.600 . 3.600 3.512 3.399 3.582 . 0 0 "[ . 1 . 2 . 3 ]" 3
134 1 59 ASP H 1 60 ALA H 3.600 . 3.600 2.160 1.687 2.472 . 0 0 "[ . 1 . 2 . 3 ]" 3
135 1 59 ASP HA 1 60 ALA H 3.600 . 3.600 3.414 3.269 3.474 . 0 0 "[ . 1 . 2 . 3 ]" 3
136 1 60 ALA H 1 61 LYS H 5.500 . 5.500 4.614 4.492 4.668 . 0 0 "[ . 1 . 2 . 3 ]" 3
137 1 60 ALA H 1 78 CYS HA 5.500 . 5.500 4.732 4.279 5.188 . 0 0 "[ . 1 . 2 . 3 ]" 3
138 1 60 ALA HA 1 61 LYS H 2.600 . 2.600 2.462 2.265 2.616 0.016 29 0 "[ . 1 . 2 . 3 ]" 3
139 1 60 ALA HA 1 77 GLU H 5.500 . 5.500 5.014 4.251 5.510 0.010 10 0 "[ . 1 . 2 . 3 ]" 3
140 1 60 ALA HA 1 78 CYS HA 2.800 . 2.800 2.226 1.958 2.600 . 0 0 "[ . 1 . 2 . 3 ]" 3
141 1 60 ALA HA 1 79 THR H 3.600 . 3.600 3.132 2.057 3.633 0.033 7 0 "[ . 1 . 2 . 3 ]" 3
142 1 61 LYS H 1 77 GLU H 3.600 . 3.600 3.129 2.538 3.611 0.011 10 0 "[ . 1 . 2 . 3 ]" 3
143 1 61 LYS H 1 78 CYS HA 3.600 . 3.600 2.912 2.557 3.311 . 0 0 "[ . 1 . 2 . 3 ]" 3
144 1 61 LYS H 1 79 THR H 5.500 . 5.500 3.518 2.525 4.611 . 0 0 "[ . 1 . 2 . 3 ]" 3
145 1 61 LYS HA 1 62 CYS H 2.600 . 2.600 2.324 2.187 2.588 . 0 0 "[ . 1 . 2 . 3 ]" 3
146 1 62 CYS HA 1 63 THR H 2.600 . 2.600 2.299 2.222 2.426 . 0 0 "[ . 1 . 2 . 3 ]" 3
147 1 62 CYS HA 1 76 CYS HA 2.800 . 2.800 2.680 2.449 2.819 0.019 19 0 "[ . 1 . 2 . 3 ]" 3
148 1 63 THR H 1 63 THR HB 3.600 . 3.600 3.615 3.492 3.661 0.061 23 0 "[ . 1 . 2 . 3 ]" 3
149 1 63 THR H 1 64 GLU H 5.500 . 5.500 4.398 4.325 4.476 . 0 0 "[ . 1 . 2 . 3 ]" 3
150 1 63 THR H 1 75 THR H 3.600 . 3.600 3.087 2.492 3.606 0.006 22 0 "[ . 1 . 2 . 3 ]" 3
151 1 63 THR H 1 76 CYS HA 5.500 . 5.500 3.645 3.177 4.083 . 0 0 "[ . 1 . 2 . 3 ]" 3
152 1 63 THR HA 1 64 GLU H 2.600 . 2.600 2.301 2.252 2.563 . 0 0 "[ . 1 . 2 . 3 ]" 3
153 1 63 THR HB 1 64 GLU H 3.100 . 3.100 3.079 2.585 3.166 0.066 15 0 "[ . 1 . 2 . 3 ]" 3
154 1 64 GLU HA 1 74 ILE HA 2.800 . 2.800 2.709 2.217 2.828 0.028 10 0 "[ . 1 . 2 . 3 ]" 3
155 1 65 GLU HA 1 66 ASP H 2.600 . 2.600 2.434 2.206 2.639 0.039 19 0 "[ . 1 . 2 . 3 ]" 3
156 1 66 ASP H 1 67 SER H 5.500 . 5.500 4.073 1.713 4.693 . 0 0 "[ . 1 . 2 . 3 ]" 3
157 1 67 SER H 1 68 GLY H 5.500 . 5.500 3.148 1.483 4.660 . 0 0 "[ . 1 . 2 . 3 ]" 3
158 1 67 SER HA 1 68 GLY H 3.600 . 3.600 3.086 2.238 3.607 0.007 29 0 "[ . 1 . 2 . 3 ]" 3
159 1 70 ASN H 1 71 GLY H 3.100 . 3.100 2.637 1.629 3.105 0.005 24 0 "[ . 1 . 2 . 3 ]" 3
160 1 70 ASN HA 1 71 GLY H 3.600 . 3.600 3.201 2.538 3.611 0.011 20 0 "[ . 1 . 2 . 3 ]" 3
161 1 71 GLY H 1 72 LYS H 3.600 . 3.600 3.483 2.720 3.618 0.018 11 0 "[ . 1 . 2 . 3 ]" 3
162 1 72 LYS H 1 73 LYS H 5.500 . 5.500 4.539 3.893 4.692 . 0 0 "[ . 1 . 2 . 3 ]" 3
163 1 72 LYS HA 1 73 LYS H 2.600 . 2.600 2.354 2.207 2.657 0.057 5 0 "[ . 1 . 2 . 3 ]" 3
164 1 73 LYS H 1 74 ILE H 5.500 . 5.500 4.358 3.861 4.686 . 0 0 "[ . 1 . 2 . 3 ]" 3
165 1 73 LYS HA 1 74 ILE H 2.600 . 2.600 2.269 2.199 2.478 . 0 0 "[ . 1 . 2 . 3 ]" 3
166 1 74 ILE H 1 74 ILE HB 3.100 . 3.100 2.533 2.269 2.679 . 0 0 "[ . 1 . 2 . 3 ]" 3
167 1 74 ILE HA 1 75 THR H 2.600 . 2.600 2.269 2.208 2.399 . 0 0 "[ . 1 . 2 . 3 ]" 3
168 1 75 THR H 1 75 THR HB 3.100 . 3.100 3.056 2.820 3.136 0.036 15 0 "[ . 1 . 2 . 3 ]" 3
169 1 75 THR HA 1 76 CYS H 2.600 . 2.600 2.382 2.258 2.605 0.005 31 0 "[ . 1 . 2 . 3 ]" 3
170 1 75 THR HB 1 76 CYS H 3.600 . 3.600 3.384 2.845 3.651 0.051 15 0 "[ . 1 . 2 . 3 ]" 3
171 1 76 CYS HA 1 77 GLU H 2.600 . 2.600 2.289 2.215 2.415 . 0 0 "[ . 1 . 2 . 3 ]" 3
172 1 77 GLU H 1 78 CYS H 5.500 . 5.500 3.921 3.512 4.327 . 0 0 "[ . 1 . 2 . 3 ]" 3
173 1 77 GLU HA 1 78 CYS H 2.800 . 2.800 2.264 2.207 2.372 . 0 0 "[ . 1 . 2 . 3 ]" 3
174 1 78 CYS H 1 79 THR H 5.500 . 5.500 4.411 3.879 4.682 . 0 0 "[ . 1 . 2 . 3 ]" 3
175 1 78 CYS HA 1 79 THR H 2.600 . 2.600 2.260 2.205 2.441 . 0 0 "[ . 1 . 2 . 3 ]" 3
176 1 79 THR H 1 79 THR HB 3.600 . 3.600 2.712 2.198 3.576 . 0 0 "[ . 1 . 2 . 3 ]" 3
177 1 79 THR H 1 80 LYS H 3.600 . 3.600 2.870 2.131 3.634 0.034 30 0 "[ . 1 . 2 . 3 ]" 3
178 1 79 THR HB 1 80 LYS H 5.500 . 5.500 4.483 3.259 4.688 . 0 0 "[ . 1 . 2 . 3 ]" 3
179 1 81 PRO HA 1 82 ASP H 3.600 . 3.600 2.999 2.210 3.612 0.012 15 0 "[ . 1 . 2 . 3 ]" 3
180 1 81 PRO HA 1 83 SER H 4.100 . 4.100 3.676 3.230 4.248 0.148 3 0 "[ . 1 . 2 . 3 ]" 3
181 1 82 ASP H 1 83 SER H 4.100 . 4.100 2.879 2.262 3.511 . 0 0 "[ . 1 . 2 . 3 ]" 3
182 1 82 ASP HA 1 83 SER H 4.100 . 4.100 3.280 3.032 3.607 . 0 0 "[ . 1 . 2 . 3 ]" 3
183 1 83 SER H 1 84 TYR H 5.500 . 5.500 4.383 3.541 4.576 . 0 0 "[ . 1 . 2 . 3 ]" 3
184 1 83 SER HA 1 84 TYR H 2.600 . 2.600 2.262 2.197 2.401 . 0 0 "[ . 1 . 2 . 3 ]" 3
185 1 84 TYR H 1 92 CYS H 5.500 . 5.500 5.489 5.062 5.581 0.081 18 0 "[ . 1 . 2 . 3 ]" 3
186 1 84 TYR H 1 93 SER H 5.500 . 5.500 2.558 1.408 5.514 0.014 30 0 "[ . 1 . 2 . 3 ]" 3
187 1 85 PRO HA 1 86 LEU H 2.600 . 2.600 2.263 2.223 2.443 . 0 0 "[ . 1 . 2 . 3 ]" 3
188 1 85 PRO HA 1 92 CYS HA 2.800 . 2.800 2.670 2.153 2.853 0.053 30 0 "[ . 1 . 2 . 3 ]" 3
189 1 86 LEU H 1 86 LEU HG 3.600 . 3.600 2.280 1.750 3.671 0.071 10 0 "[ . 1 . 2 . 3 ]" 3
190 1 86 LEU H 1 87 PHE H 5.500 . 5.500 2.338 1.836 2.786 . 0 0 "[ . 1 . 2 . 3 ]" 3
191 1 86 LEU H 1 89 GLY H 4.100 . 4.100 4.104 3.586 4.181 0.081 10 0 "[ . 1 . 2 . 3 ]" 3
192 1 86 LEU H 1 90 ILE H 5.500 . 5.500 4.597 3.605 5.512 0.012 18 0 "[ . 1 . 2 . 3 ]" 3
193 1 86 LEU H 1 91 PHE H 3.600 . 3.600 3.300 2.729 3.615 0.015 20 0 "[ . 1 . 2 . 3 ]" 3
194 1 86 LEU HA 1 87 PHE H 3.600 . 3.600 3.472 3.279 3.611 0.011 6 0 "[ . 1 . 2 . 3 ]" 3
195 1 87 PHE H 1 88 ASP H 4.100 . 4.100 2.929 1.512 3.659 . 0 0 "[ . 1 . 2 . 3 ]" 3
196 1 87 PHE HA 1 88 ASP H 3.100 . 3.100 3.339 2.454 3.499 0.399 30 0 "[ . 1 . 2 . 3 ]" 3
197 1 88 ASP H 1 89 GLY H 4.100 . 4.100 2.479 1.627 3.188 . 0 0 "[ . 1 . 2 . 3 ]" 3
198 1 88 ASP H 1 90 ILE H 5.500 . 5.500 3.136 2.711 4.760 . 0 0 "[ . 1 . 2 . 3 ]" 3
199 1 88 ASP HA 1 89 GLY H 4.100 . 4.100 3.220 2.978 3.593 . 0 0 "[ . 1 . 2 . 3 ]" 3
200 1 89 GLY H 1 90 ILE H 3.600 . 3.600 2.064 1.459 2.508 . 0 0 "[ . 1 . 2 . 3 ]" 3
201 1 90 ILE H 1 90 ILE HB 3.600 . 3.600 3.563 3.500 3.649 0.049 15 0 "[ . 1 . 2 . 3 ]" 3
202 1 90 ILE H 1 91 PHE H 3.100 . 3.100 2.464 1.757 3.129 0.029 22 0 "[ . 1 . 2 . 3 ]" 3
203 1 90 ILE HB 1 91 PHE H 5.500 . 5.500 3.850 2.263 4.437 . 0 0 "[ . 1 . 2 . 3 ]" 3
204 1 91 PHE H 1 92 CYS H 5.500 . 5.500 3.538 2.003 4.472 . 0 0 "[ . 1 . 2 . 3 ]" 3
205 1 91 PHE HA 1 92 CYS H 3.100 . 3.100 2.497 2.208 3.088 . 0 0 "[ . 1 . 2 . 3 ]" 3
206 1 92 CYS HA 1 93 SER H 3.100 . 3.100 2.393 2.210 2.814 . 0 0 "[ . 1 . 2 . 3 ]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 20
_Distance_constraint_stats_list.Viol_count 292
_Distance_constraint_stats_list.Viol_total 316.677
_Distance_constraint_stats_list.Viol_max 0.153
_Distance_constraint_stats_list.Viol_rms 0.0265
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0155
_Distance_constraint_stats_list.Viol_average_violations_only 0.0339
_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 17 GLY 4.593 0.153 14 0 "[ . 1 . 2 . 3 ]"
1 19 PHE 1.863 0.147 3 0 "[ . 1 . 2 . 3 ]"
1 27 GLU 1.863 0.147 3 0 "[ . 1 . 2 . 3 ]"
1 29 LYS 4.593 0.153 14 0 "[ . 1 . 2 . 3 ]"
1 35 LYS 2.383 0.119 21 0 "[ . 1 . 2 . 3 ]"
1 42 VAL 2.383 0.119 21 0 "[ . 1 . 2 . 3 ]"
1 61 LYS 0.677 0.061 10 0 "[ . 1 . 2 . 3 ]"
1 63 THR 0.380 0.038 15 0 "[ . 1 . 2 . 3 ]"
1 75 THR 0.380 0.038 15 0 "[ . 1 . 2 . 3 ]"
1 77 GLU 0.677 0.061 10 0 "[ . 1 . 2 . 3 ]"
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 17 GLY H 1 29 LYS O 2.000 . 2.300 2.221 1.962 2.357 0.057 5 0 "[ . 1 . 2 . 3 ]" 4
2 1 17 GLY N 1 29 LYS O 3.300 3.000 3.600 2.921 2.847 2.985 0.153 14 0 "[ . 1 . 2 . 3 ]" 4
3 1 17 GLY O 1 29 LYS H 2.000 . 2.300 2.338 2.305 2.381 0.081 24 0 "[ . 1 . 2 . 3 ]" 4
4 1 17 GLY O 1 29 LYS N 3.300 3.000 3.600 3.057 2.940 3.210 0.060 16 0 "[ . 1 . 2 . 3 ]" 4
5 1 19 PHE H 1 27 GLU O 2.000 . 2.300 2.270 2.011 2.385 0.085 14 0 "[ . 1 . 2 . 3 ]" 4
6 1 19 PHE N 1 27 GLU O 3.300 3.000 3.600 3.059 2.912 3.311 0.088 14 0 "[ . 1 . 2 . 3 ]" 4
7 1 19 PHE O 1 27 GLU H 2.000 . 2.300 2.320 2.287 2.408 0.108 3 0 "[ . 1 . 2 . 3 ]" 4
8 1 19 PHE O 1 27 GLU N 3.300 3.000 3.600 3.190 2.853 3.309 0.147 3 0 "[ . 1 . 2 . 3 ]" 4
9 1 35 LYS H 1 42 VAL O 2.000 . 2.300 2.140 1.947 2.307 0.007 25 0 "[ . 1 . 2 . 3 ]" 4
10 1 35 LYS N 1 42 VAL O 3.300 3.000 3.600 2.941 2.881 3.000 0.119 21 0 "[ . 1 . 2 . 3 ]" 4
11 1 35 LYS O 1 42 VAL H 2.000 . 2.300 2.287 2.155 2.335 0.035 22 0 "[ . 1 . 2 . 3 ]" 4
12 1 35 LYS O 1 42 VAL N 3.300 3.000 3.600 3.059 2.961 3.138 0.039 19 0 "[ . 1 . 2 . 3 ]" 4
13 1 61 LYS H 1 77 GLU O 2.000 . 2.300 2.132 1.995 2.318 0.018 20 0 "[ . 1 . 2 . 3 ]" 4
14 1 61 LYS N 1 77 GLU O 3.300 3.000 3.600 3.053 2.939 3.247 0.061 10 0 "[ . 1 . 2 . 3 ]" 4
15 1 61 LYS O 1 77 GLU H 2.000 . 2.300 2.237 2.035 2.332 0.032 32 0 "[ . 1 . 2 . 3 ]" 4
16 1 61 LYS O 1 77 GLU N 3.300 3.000 3.600 3.139 2.971 3.298 0.029 6 0 "[ . 1 . 2 . 3 ]" 4
17 1 63 THR H 1 75 THR O 2.000 . 2.300 2.170 2.016 2.338 0.038 15 0 "[ . 1 . 2 . 3 ]" 4
18 1 63 THR N 1 75 THR O 3.300 3.000 3.600 3.059 2.974 3.259 0.026 5 0 "[ . 1 . 2 . 3 ]" 4
19 1 63 THR O 1 75 THR H 2.000 . 2.300 2.128 2.015 2.249 . 0 0 "[ . 1 . 2 . 3 ]" 4
20 1 63 THR O 1 75 THR N 3.300 3.000 3.600 3.028 2.980 3.130 0.020 21 0 "[ . 1 . 2 . 3 ]" 4
stop_
save_
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