NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
435507 |
2jz8   |
15610 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jz8
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 6
_Distance_constraint_stats_list.Viol_count 62
_Distance_constraint_stats_list.Viol_total 23.533
_Distance_constraint_stats_list.Viol_max 0.050
_Distance_constraint_stats_list.Viol_rms 0.0134
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0098
_Distance_constraint_stats_list.Viol_average_violations_only 0.0190
_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 27 CYS 0.785 0.047 7 0 "[ . 1 . 2]"
1 38 HIS 0.217 0.039 5 0 "[ . 1 . 2]"
1 51 CYS 0.813 0.050 3 0 "[ . 1 . 2]"
1 54 CYS 0.538 0.050 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 27 CYS SG 1 51 CYS SG 3.600 3.600 4.200 3.585 3.557 3.737 0.043 11 0 "[ . 1 . 2]" 1
2 1 27 CYS SG 1 54 CYS SG 3.600 3.600 4.200 3.842 3.559 4.247 0.047 7 0 "[ . 1 . 2]" 1
3 1 27 CYS SG 1 38 HIS ND1 3.100 3.100 4.000 3.323 3.074 3.973 0.026 6 0 "[ . 1 . 2]" 1
4 1 51 CYS SG 1 54 CYS SG 3.600 3.600 4.200 3.640 3.550 4.211 0.050 3 0 "[ . 1 . 2]" 1
5 1 38 HIS ND1 1 51 CYS SG 3.100 3.100 4.000 3.574 3.094 4.039 0.039 5 0 "[ . 1 . 2]" 1
6 1 38 HIS ND1 1 54 CYS SG 3.100 3.100 4.000 3.349 3.088 3.882 0.012 6 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 328
_Distance_constraint_stats_list.Viol_count 440
_Distance_constraint_stats_list.Viol_total 79.589
_Distance_constraint_stats_list.Viol_max 0.054
_Distance_constraint_stats_list.Viol_rms 0.0034
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0006
_Distance_constraint_stats_list.Viol_average_violations_only 0.0090
_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 ASN 0.010 0.008 12 0 "[ . 1 . 2]"
1 6 ILE 0.037 0.008 12 0 "[ . 1 . 2]"
1 7 PRO 0.018 0.007 3 0 "[ . 1 . 2]"
1 8 HIS 0.013 0.006 6 0 "[ . 1 . 2]"
1 9 PHE 0.038 0.012 5 0 "[ . 1 . 2]"
1 10 GLN 0.340 0.027 10 0 "[ . 1 . 2]"
1 11 ASN 0.030 0.010 15 0 "[ . 1 . 2]"
1 12 ASP 0.029 0.012 11 0 "[ . 1 . 2]"
1 13 LEU 0.060 0.012 11 0 "[ . 1 . 2]"
1 14 GLY 0.001 0.001 1 0 "[ . 1 . 2]"
1 15 TYR 0.035 0.014 11 0 "[ . 1 . 2]"
1 16 LYS 0.125 0.022 2 0 "[ . 1 . 2]"
1 17 ILE 0.044 0.014 11 0 "[ . 1 . 2]"
1 18 ILE 1.208 0.054 15 0 "[ . 1 . 2]"
1 19 GLU 0.061 0.010 13 0 "[ . 1 . 2]"
1 20 ILE 0.073 0.012 17 0 "[ . 1 . 2]"
1 21 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 VAL 0.036 0.007 3 0 "[ . 1 . 2]"
1 23 LYS 0.051 0.015 14 0 "[ . 1 . 2]"
1 24 GLU 0.079 0.015 14 0 "[ . 1 . 2]"
1 25 PHE 0.003 0.001 1 0 "[ . 1 . 2]"
1 26 MET 0.210 0.020 17 0 "[ . 1 . 2]"
1 27 CYS 0.056 0.013 15 0 "[ . 1 . 2]"
1 28 VAL 0.069 0.009 10 0 "[ . 1 . 2]"
1 33 PRO 0.001 0.001 2 0 "[ . 1 . 2]"
1 34 PHE 0.096 0.017 9 0 "[ . 1 . 2]"
1 37 PRO 0.130 0.022 5 0 "[ . 1 . 2]"
1 38 HIS 0.237 0.026 18 0 "[ . 1 . 2]"
1 39 ILE 0.484 0.026 18 0 "[ . 1 . 2]"
1 40 PHE 0.036 0.009 8 0 "[ . 1 . 2]"
1 41 ILE 0.097 0.021 10 0 "[ . 1 . 2]"
1 42 ASP 0.030 0.014 8 0 "[ . 1 . 2]"
1 43 MET 0.106 0.021 10 0 "[ . 1 . 2]"
1 44 GLY 0.006 0.006 12 0 "[ . 1 . 2]"
1 45 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 THR 0.029 0.017 11 0 "[ . 1 . 2]"
1 47 ASP 0.046 0.023 18 0 "[ . 1 . 2]"
1 48 GLU 0.061 0.023 18 0 "[ . 1 . 2]"
1 49 LYS 0.095 0.011 7 0 "[ . 1 . 2]"
1 50 ILE 0.180 0.017 2 0 "[ . 1 . 2]"
1 51 CYS 0.172 0.050 20 0 "[ . 1 . 2]"
1 52 PRO 0.008 0.005 17 0 "[ . 1 . 2]"
1 53 TYR 0.100 0.015 13 0 "[ . 1 . 2]"
1 54 CYS 0.014 0.008 16 0 "[ . 1 . 2]"
1 55 SER 0.107 0.010 16 0 "[ . 1 . 2]"
1 56 THR 1.002 0.054 15 0 "[ . 1 . 2]"
1 57 LEU 0.110 0.017 2 0 "[ . 1 . 2]"
1 58 TYR 0.064 0.016 20 0 "[ . 1 . 2]"
1 59 ARG 0.021 0.008 15 0 "[ . 1 . 2]"
1 60 TYR 0.025 0.012 17 0 "[ . 1 . 2]"
1 61 ASP 0.024 0.008 16 0 "[ . 1 . 2]"
1 62 PRO 0.007 0.004 18 0 "[ . 1 . 2]"
1 63 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 64 LEU 0.146 0.018 2 0 "[ . 1 . 2]"
1 65 SER 0.022 0.015 19 0 "[ . 1 . 2]"
1 66 TYR 0.004 0.004 19 0 "[ . 1 . 2]"
1 68 GLN 0.022 0.015 19 0 "[ . 1 . 2]"
1 69 THR 0.479 0.030 15 0 "[ . 1 . 2]"
1 70 ASN 0.422 0.030 15 0 "[ . 1 . 2]"
1 71 PRO 0.321 0.026 15 0 "[ . 1 . 2]"
1 72 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 73 GLY 0.003 0.003 6 0 "[ . 1 . 2]"
1 74 CYS 0.134 0.014 2 0 "[ . 1 . 2]"
1 75 LEU 0.388 0.027 10 0 "[ . 1 . 2]"
1 76 TYR 0.082 0.009 10 0 "[ . 1 . 2]"
1 77 ASN 0.023 0.012 20 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 5 ASN HA 1 6 ILE H 1.800 . 3.500 2.492 2.114 3.508 0.008 12 0 "[ . 1 . 2]" 2
2 1 5 ASN H 1 6 ILE H 1.800 . 5.000 3.926 2.229 4.600 . 0 0 "[ . 1 . 2]" 2
3 1 6 ILE HA 1 7 PRO QD 1.800 . 3.900 1.914 1.797 2.148 0.003 17 0 "[ . 1 . 2]" 2
4 1 6 ILE MD 1 24 GLU QB 1.800 . 5.000 4.132 2.317 5.007 0.007 18 0 "[ . 1 . 2]" 2
5 1 6 ILE MG 1 24 GLU QB 1.800 . 5.000 4.060 2.209 5.007 0.007 14 0 "[ . 1 . 2]" 2
6 1 7 PRO QB 1 22 VAL QG 1.800 . 5.000 3.591 2.171 5.007 0.007 3 0 "[ . 1 . 2]" 2
7 1 7 PRO QD 1 22 VAL QG 1.800 . 5.000 3.189 2.038 4.290 . 0 0 "[ . 1 . 2]" 2
8 1 7 PRO QG 1 22 VAL QG 1.800 . 5.000 2.852 1.799 4.166 0.001 13 0 "[ . 1 . 2]" 2
9 1 7 PRO QG 1 22 VAL MG2 1.800 . 5.000 3.492 1.804 5.004 0.004 7 0 "[ . 1 . 2]" 2
10 1 8 HIS HA 1 9 PHE H 1.800 . 3.500 2.194 2.058 2.467 . 0 0 "[ . 1 . 2]" 2
11 1 8 HIS QB 1 28 VAL QG 1.800 . 5.000 3.076 1.798 4.921 0.002 5 0 "[ . 1 . 2]" 2
12 1 8 HIS QB 1 76 TYR QB 1.800 . 5.000 2.640 1.794 3.608 0.006 6 0 "[ . 1 . 2]" 2
13 1 8 HIS QB 1 76 TYR QD 1.800 . 5.000 3.338 2.251 4.393 . 0 0 "[ . 1 . 2]" 2
14 1 9 PHE HA 1 10 GLN H 1.800 . 3.500 2.514 2.201 2.758 . 0 0 "[ . 1 . 2]" 2
15 1 9 PHE HA 1 75 LEU HA 1.800 . 3.000 2.353 1.795 3.004 0.005 17 0 "[ . 1 . 2]" 2
16 1 9 PHE HA 1 75 LEU QD 1.800 . 5.000 3.938 2.807 5.012 0.012 5 0 "[ . 1 . 2]" 2
17 1 9 PHE HA 1 76 TYR QB 1.800 . 5.000 3.403 2.751 4.516 . 0 0 "[ . 1 . 2]" 2
18 1 9 PHE HA 1 76 TYR H 1.800 . 4.000 2.531 1.927 4.004 0.004 10 0 "[ . 1 . 2]" 2
19 1 9 PHE QD 1 10 GLN H 1.800 . 5.000 3.533 2.193 4.009 . 0 0 "[ . 1 . 2]" 2
20 1 9 PHE QD 1 20 ILE MG 1.800 . 5.000 3.742 2.595 4.977 . 0 0 "[ . 1 . 2]" 2
21 1 9 PHE QD 1 69 THR MG 1.800 . 5.000 3.806 2.208 5.000 . 14 0 "[ . 1 . 2]" 2
22 1 9 PHE QD 1 74 CYS QB 1.800 . 5.000 3.368 2.300 5.005 0.005 14 0 "[ . 1 . 2]" 2
23 1 9 PHE QD 1 75 LEU QD 1.800 . 5.000 3.645 2.218 4.772 . 0 0 "[ . 1 . 2]" 2
24 1 9 PHE QD 1 75 LEU MD2 1.800 . 5.000 3.967 2.265 5.004 0.004 4 0 "[ . 1 . 2]" 2
25 1 9 PHE H 1 28 VAL QG 1.800 . 5.000 3.018 1.802 4.683 . 0 0 "[ . 1 . 2]" 2
26 1 10 GLN HA 1 11 ASN H 1.800 . 3.500 2.356 2.137 2.735 . 0 0 "[ . 1 . 2]" 2
27 1 10 GLN QE 1 74 CYS HA 1.800 . 5.000 3.716 1.799 5.008 0.008 7 0 "[ . 1 . 2]" 2
28 1 10 GLN QG 1 11 ASN H 1.800 . 5.000 4.023 3.409 4.525 . 0 0 "[ . 1 . 2]" 2
29 1 10 GLN QG 1 74 CYS QB 1.800 . 5.000 3.451 1.982 5.014 0.014 5 0 "[ . 1 . 2]" 2
30 1 10 GLN QG 1 74 CYS H 1.800 . 5.000 4.690 3.866 5.014 0.014 2 0 "[ . 1 . 2]" 2
31 1 10 GLN QG 1 75 LEU MD1 1.800 . 5.000 4.790 3.904 5.022 0.022 8 0 "[ . 1 . 2]" 2
32 1 10 GLN QG 1 75 LEU MD2 1.800 . 5.000 4.837 4.196 5.027 0.027 10 0 "[ . 1 . 2]" 2
33 1 10 GLN H 1 74 CYS QB 1.800 . 5.000 3.242 2.359 4.565 . 0 0 "[ . 1 . 2]" 2
34 1 10 GLN H 1 75 LEU HA 1.800 . 4.000 3.606 2.871 4.015 0.015 10 0 "[ . 1 . 2]" 2
35 1 10 GLN H 1 76 TYR QB 1.800 . 5.000 3.950 3.187 4.902 . 0 0 "[ . 1 . 2]" 2
36 1 11 ASN HA 1 12 ASP H 1.800 . 3.500 2.201 2.110 2.517 . 0 0 "[ . 1 . 2]" 2
37 1 11 ASN QB 1 13 LEU QD 1.800 . 5.000 4.255 1.868 5.010 0.010 15 0 "[ . 1 . 2]" 2
38 1 12 ASP H 1 13 LEU HG 1.800 . 5.000 4.472 3.364 5.012 0.012 11 0 "[ . 1 . 2]" 2
39 1 12 ASP H 1 13 LEU H 1.800 . 5.000 2.637 2.236 3.201 . 0 0 "[ . 1 . 2]" 2
40 1 13 LEU H 1 14 GLY H 1.800 . 5.000 2.380 1.799 2.797 0.001 1 0 "[ . 1 . 2]" 2
41 1 14 GLY H 1 15 TYR H 1.800 . 5.000 3.335 2.119 4.496 . 0 0 "[ . 1 . 2]" 2
42 1 15 TYR HA 1 16 LYS H 1.800 . 3.500 2.349 2.104 3.484 . 0 0 "[ . 1 . 2]" 2
43 1 15 TYR QB 1 17 ILE H 1.800 . 5.000 3.551 2.183 5.014 0.014 11 0 "[ . 1 . 2]" 2
44 1 15 TYR QB 1 18 ILE MD 1.800 . 5.000 2.317 1.793 3.827 0.007 13 0 "[ . 1 . 2]" 2
45 1 15 TYR QB 1 18 ILE QG 1.800 . 5.000 2.617 1.938 4.289 . 0 0 "[ . 1 . 2]" 2
46 1 15 TYR QB 1 56 THR MG 1.800 . 5.000 3.362 2.385 5.001 0.001 5 0 "[ . 1 . 2]" 2
47 1 15 TYR QD 1 16 LYS H 1.800 . 5.000 3.951 3.280 4.681 . 0 0 "[ . 1 . 2]" 2
48 1 15 TYR QD 1 18 ILE MD 1.800 . 5.000 2.889 1.977 4.212 . 0 0 "[ . 1 . 2]" 2
49 1 15 TYR QD 1 56 THR MG 1.800 . 5.000 4.415 3.251 5.006 0.006 2 0 "[ . 1 . 2]" 2
50 1 16 LYS HA 1 18 ILE QG 1.800 . 5.000 4.907 4.462 5.022 0.022 2 0 "[ . 1 . 2]" 2
51 1 16 LYS HA 1 56 THR HA 1.800 . 5.000 2.832 2.089 3.564 . 0 0 "[ . 1 . 2]" 2
52 1 16 LYS HA 1 56 THR MG 1.800 . 5.000 4.061 2.149 5.004 0.004 18 0 "[ . 1 . 2]" 2
53 1 16 LYS H 1 17 ILE H 1.800 . 3.500 2.364 1.841 2.789 . 0 0 "[ . 1 . 2]" 2
54 1 17 ILE HA 1 18 ILE H 1.800 . 2.900 2.173 2.129 2.232 . 0 0 "[ . 1 . 2]" 2
55 1 17 ILE HA 1 56 THR MG 1.800 . 5.000 4.211 3.128 5.004 0.004 18 0 "[ . 1 . 2]" 2
56 1 17 ILE HA 1 57 LEU QB 1.800 . 5.000 2.476 2.018 2.975 . 0 0 "[ . 1 . 2]" 2
57 1 17 ILE HA 1 57 LEU H 1.800 . 4.000 2.552 1.964 4.006 0.006 16 0 "[ . 1 . 2]" 2
58 1 17 ILE QG 1 57 LEU QB 1.800 . 5.000 2.278 1.881 2.652 . 0 0 "[ . 1 . 2]" 2
59 1 17 ILE MG 1 18 ILE H 1.800 . 5.000 3.081 2.929 3.150 . 0 0 "[ . 1 . 2]" 2
60 1 17 ILE MG 1 19 GLU QG 1.800 . 5.000 3.097 2.454 4.049 . 0 0 "[ . 1 . 2]" 2
61 1 17 ILE MG 1 57 LEU QB 1.800 . 5.000 2.063 1.795 2.497 0.005 5 0 "[ . 1 . 2]" 2
62 1 17 ILE MG 1 57 LEU HG 1.800 . 5.000 4.367 2.853 4.986 . 0 0 "[ . 1 . 2]" 2
63 1 17 ILE MG 1 58 TYR HA 1.800 . 5.000 4.547 4.194 4.856 . 0 0 "[ . 1 . 2]" 2
64 1 17 ILE MG 1 59 ARG QB 1.800 . 5.000 3.482 2.571 4.427 . 0 0 "[ . 1 . 2]" 2
65 1 17 ILE MG 1 59 ARG QD 1.800 . 5.000 3.870 2.486 4.999 . 0 0 "[ . 1 . 2]" 2
66 1 18 ILE HA 1 19 GLU H 1.800 . 3.500 2.124 2.076 2.154 . 0 0 "[ . 1 . 2]" 2
67 1 18 ILE HA 1 71 PRO QD 1.800 . 5.000 4.938 4.572 5.022 0.022 16 0 "[ . 1 . 2]" 2
68 1 18 ILE HB 1 58 TYR HA 1.800 . 5.000 3.457 2.876 3.898 . 0 0 "[ . 1 . 2]" 2
69 1 18 ILE MD 1 56 THR MG 1.800 . 5.000 2.429 1.798 3.846 0.002 5 0 "[ . 1 . 2]" 2
70 1 18 ILE MD 1 58 TYR QD 1.800 . 5.000 4.533 3.070 5.016 0.016 20 0 "[ . 1 . 2]" 2
71 1 18 ILE MD 1 74 CYS QB 1.800 . 5.000 3.778 2.418 5.004 0.004 11 0 "[ . 1 . 2]" 2
72 1 18 ILE QG 1 56 THR MG 1.800 . 5.000 2.134 1.788 4.461 0.012 15 0 "[ . 1 . 2]" 2
73 1 18 ILE MG 1 19 GLU H 1.800 . 5.000 2.717 2.575 2.907 . 0 0 "[ . 1 . 2]" 2
74 1 18 ILE MG 1 20 ILE MG 1.800 . 5.000 2.096 1.796 2.754 0.004 13 0 "[ . 1 . 2]" 2
75 1 18 ILE MG 1 69 THR MG 1.800 . 5.000 4.350 3.457 5.004 0.004 1 0 "[ . 1 . 2]" 2
76 1 18 ILE MG 1 70 ASN H 1.800 . 5.000 3.938 2.872 5.020 0.020 15 0 "[ . 1 . 2]" 2
77 1 18 ILE MG 1 71 PRO QD 1.800 . 5.000 4.883 4.489 5.025 0.025 20 0 "[ . 1 . 2]" 2
78 1 18 ILE MG 1 74 CYS QB 1.800 . 5.000 3.944 3.059 4.910 . 0 0 "[ . 1 . 2]" 2
79 1 18 ILE H 1 56 THR MG 1.800 . 5.000 3.211 2.500 4.527 . 0 0 "[ . 1 . 2]" 2
80 1 18 ILE H 1 56 THR H 1.800 . 5.000 5.039 5.023 5.054 0.054 15 0 "[ . 1 . 2]" 2
81 1 18 ILE H 1 57 LEU QB 1.800 . 5.000 3.559 3.132 3.973 . 0 0 "[ . 1 . 2]" 2
82 1 18 ILE H 1 58 TYR HA 1.800 . 4.000 3.427 3.138 3.699 . 0 0 "[ . 1 . 2]" 2
83 1 19 GLU HA 1 20 ILE H 1.800 . 3.500 2.233 2.175 2.315 . 0 0 "[ . 1 . 2]" 2
84 1 19 GLU HA 1 59 ARG QB 1.800 . 5.000 2.707 2.029 3.453 . 0 0 "[ . 1 . 2]" 2
85 1 19 GLU HA 1 59 ARG H 1.800 . 4.000 2.221 1.829 2.863 . 0 0 "[ . 1 . 2]" 2
86 1 19 GLU HA 1 64 LEU QD 1.800 . 5.000 3.660 2.986 4.193 . 0 0 "[ . 1 . 2]" 2
87 1 19 GLU QB 1 64 LEU QD 1.800 . 5.000 2.003 1.793 2.400 0.007 18 0 "[ . 1 . 2]" 2
88 1 19 GLU QB 1 70 ASN QB 1.800 . 5.000 2.664 1.997 3.169 . 0 0 "[ . 1 . 2]" 2
89 1 19 GLU QB 1 70 ASN H 1.800 . 5.000 4.581 3.714 5.005 0.005 4 0 "[ . 1 . 2]" 2
90 1 19 GLU QG 1 64 LEU QD 1.800 . 5.000 3.463 2.935 3.991 . 0 0 "[ . 1 . 2]" 2
91 1 19 GLU H 1 70 ASN QB 1.800 . 5.000 2.068 1.790 2.682 0.010 13 0 "[ . 1 . 2]" 2
92 1 19 GLU H 1 71 PRO QD 1.800 . 5.000 4.080 3.411 4.535 . 0 0 "[ . 1 . 2]" 2
93 1 20 ILE HA 1 22 VAL QG 1.800 . 5.000 4.202 3.839 4.797 . 0 0 "[ . 1 . 2]" 2
94 1 20 ILE HA 1 64 LEU QD 1.800 . 5.000 3.099 2.602 3.697 . 0 0 "[ . 1 . 2]" 2
95 1 20 ILE HA 1 69 THR HA 1.800 . 5.000 2.507 1.833 3.527 . 0 0 "[ . 1 . 2]" 2
96 1 20 ILE HA 1 69 THR MG 1.800 . 5.000 4.550 3.754 5.012 0.012 17 0 "[ . 1 . 2]" 2
97 1 20 ILE HA 1 70 ASN H 1.800 . 5.000 4.424 3.881 5.007 0.007 7 0 "[ . 1 . 2]" 2
98 1 20 ILE HB 1 21 GLY H 1.800 . 5.000 2.552 2.297 2.799 . 0 0 "[ . 1 . 2]" 2
99 1 20 ILE HB 1 22 VAL QG 1.800 . 5.000 2.451 1.932 3.383 . 0 0 "[ . 1 . 2]" 2
100 1 20 ILE HB 1 22 VAL H 1.800 . 5.000 2.379 1.991 2.715 . 0 0 "[ . 1 . 2]" 2
101 1 20 ILE MD 1 22 VAL QG 1.800 . 5.000 2.565 1.799 3.688 0.001 16 0 "[ . 1 . 2]" 2
102 1 20 ILE MD 1 22 VAL MG2 1.800 . 5.000 2.783 1.801 4.191 . 0 0 "[ . 1 . 2]" 2
103 1 20 ILE MD 1 22 VAL H 1.800 . 5.000 3.104 2.274 3.473 . 0 0 "[ . 1 . 2]" 2
104 1 20 ILE MD 1 25 PHE QD 1.800 . 5.000 3.263 2.373 4.384 . 0 0 "[ . 1 . 2]" 2
105 1 20 ILE MD 1 43 MET ME 1.800 . 5.000 2.214 1.795 3.439 0.005 11 0 "[ . 1 . 2]" 2
106 1 20 ILE MD 1 58 TYR QB 1.800 . 5.000 2.194 1.816 2.730 . 0 0 "[ . 1 . 2]" 2
107 1 20 ILE MD 1 58 TYR QD 1.800 . 5.000 2.586 2.043 4.306 . 0 0 "[ . 1 . 2]" 2
108 1 20 ILE QG 1 21 GLY H 1.800 . 5.000 3.885 3.666 4.393 . 0 0 "[ . 1 . 2]" 2
109 1 20 ILE QG 1 22 VAL H 1.800 . 5.000 2.845 2.250 3.913 . 0 0 "[ . 1 . 2]" 2
110 1 20 ILE QG 1 43 MET ME 1.800 . 5.000 2.800 2.180 3.849 . 0 0 "[ . 1 . 2]" 2
111 1 20 ILE MG 1 21 GLY H 1.800 . 5.000 3.525 3.104 3.756 . 0 0 "[ . 1 . 2]" 2
112 1 20 ILE MG 1 22 VAL QG 1.800 . 5.000 3.320 2.753 4.113 . 0 0 "[ . 1 . 2]" 2
113 1 20 ILE MG 1 25 PHE QD 1.800 . 5.000 4.103 2.653 5.000 . 0 0 "[ . 1 . 2]" 2
114 1 20 ILE MG 1 58 TYR QB 1.800 . 5.000 3.663 2.974 4.571 . 0 0 "[ . 1 . 2]" 2
115 1 20 ILE MG 1 58 TYR QD 1.800 . 5.000 2.621 1.796 3.654 0.004 4 0 "[ . 1 . 2]" 2
116 1 20 ILE MG 1 69 THR HA 1.800 . 5.000 3.591 1.992 5.002 0.002 15 0 "[ . 1 . 2]" 2
117 1 20 ILE MG 1 69 THR HB 1.800 . 5.000 3.495 2.797 4.605 . 0 0 "[ . 1 . 2]" 2
118 1 20 ILE MG 1 69 THR MG 1.800 . 5.000 4.042 3.620 4.910 . 0 0 "[ . 1 . 2]" 2
119 1 20 ILE H 1 60 TYR HA 1.800 . 4.000 3.313 2.811 3.565 . 0 0 "[ . 1 . 2]" 2
120 1 20 ILE H 1 64 LEU QD 1.800 . 5.000 2.941 2.506 3.277 . 0 0 "[ . 1 . 2]" 2
121 1 21 GLY QA 1 64 LEU QB 1.800 . 5.000 2.564 2.144 4.072 . 0 0 "[ . 1 . 2]" 2
122 1 21 GLY QA 1 64 LEU QD 1.800 . 5.000 3.150 2.268 3.589 . 0 0 "[ . 1 . 2]" 2
123 1 21 GLY H 1 22 VAL H 1.800 . 5.000 2.587 2.230 2.915 . 0 0 "[ . 1 . 2]" 2
124 1 21 GLY H 1 64 LEU QD 1.800 . 5.000 3.660 3.121 4.306 . 0 0 "[ . 1 . 2]" 2
125 1 22 VAL HA 1 23 LYS H 1.800 . 3.500 2.311 2.160 2.594 . 0 0 "[ . 1 . 2]" 2
126 1 22 VAL HB 1 23 LYS H 1.800 . 5.000 3.184 2.070 4.172 . 0 0 "[ . 1 . 2]" 2
127 1 22 VAL HB 1 24 GLU H 1.800 . 5.000 3.329 2.268 4.565 . 0 0 "[ . 1 . 2]" 2
128 1 22 VAL MG1 1 23 LYS H 1.800 . 5.000 3.166 2.076 3.829 . 0 0 "[ . 1 . 2]" 2
129 1 22 VAL MG1 1 24 GLU H 1.800 . 5.000 3.267 1.794 5.003 0.006 13 0 "[ . 1 . 2]" 2
130 1 22 VAL MG2 1 23 LYS H 1.800 . 5.000 3.718 2.289 4.162 . 0 0 "[ . 1 . 2]" 2
131 1 22 VAL MG2 1 24 GLU H 1.800 . 5.000 3.809 1.796 4.812 0.004 9 0 "[ . 1 . 2]" 2
132 1 22 VAL QG 1 25 PHE HA 1.800 . 5.000 3.843 3.196 4.784 . 0 0 "[ . 1 . 2]" 2
133 1 22 VAL QG 1 25 PHE QB 1.800 . 5.000 2.800 1.952 3.938 . 0 0 "[ . 1 . 2]" 2
134 1 22 VAL QG 1 25 PHE QD 1.800 . 5.000 3.044 2.014 4.125 . 0 0 "[ . 1 . 2]" 2
135 1 22 VAL QG 1 66 TYR HA 1.800 . 5.000 3.057 2.218 4.367 . 0 0 "[ . 1 . 2]" 2
136 1 22 VAL QG 1 66 TYR QB 1.800 . 5.000 3.583 2.543 4.707 . 0 0 "[ . 1 . 2]" 2
137 1 22 VAL QG 1 66 TYR QD 1.800 . 5.000 2.561 1.799 3.620 0.001 4 0 "[ . 1 . 2]" 2
138 1 22 VAL QG 1 66 TYR QE 1.800 . 5.000 3.447 1.846 5.004 0.004 19 0 "[ . 1 . 2]" 2
139 1 23 LYS QE 1 60 TYR QD 1.800 . 5.000 4.013 2.993 5.012 0.012 17 0 "[ . 1 . 2]" 2
140 1 23 LYS QG 1 43 MET QG 1.800 . 5.000 3.922 2.866 5.010 0.010 2 0 "[ . 1 . 2]" 2
141 1 23 LYS QG 1 60 TYR QB 1.800 . 5.000 3.885 2.660 4.730 . 0 0 "[ . 1 . 2]" 2
142 1 23 LYS QG 1 60 TYR QD 1.800 . 5.000 3.665 2.736 5.004 0.004 16 0 "[ . 1 . 2]" 2
143 1 23 LYS H 1 24 GLU QB 1.800 . 5.000 4.473 4.190 5.002 0.002 18 0 "[ . 1 . 2]" 2
144 1 23 LYS H 1 24 GLU QG 1.800 . 5.000 4.215 3.085 5.015 0.015 14 0 "[ . 1 . 2]" 2
145 1 23 LYS H 1 24 GLU H 1.800 . 3.500 2.246 1.848 2.518 . 0 0 "[ . 1 . 2]" 2
146 1 24 GLU HA 1 25 PHE H 1.800 . 2.900 2.161 2.093 2.204 . 0 0 "[ . 1 . 2]" 2
147 1 24 GLU HA 1 42 ASP HA 1.800 . 3.000 2.682 2.175 3.014 0.014 8 0 "[ . 1 . 2]" 2
148 1 24 GLU HA 1 43 MET H 1.800 . 4.000 3.553 2.967 3.879 . 0 0 "[ . 1 . 2]" 2
149 1 24 GLU H 1 25 PHE QB 1.800 . 5.000 4.382 4.094 4.793 . 0 0 "[ . 1 . 2]" 2
150 1 25 PHE QD 1 41 ILE HB 1.800 . 5.000 3.448 2.017 4.291 . 0 0 "[ . 1 . 2]" 2
151 1 25 PHE H 1 41 ILE H 1.800 . 4.000 3.616 3.237 4.001 0.001 1 0 "[ . 1 . 2]" 2
152 1 25 PHE H 1 42 ASP HA 1.800 . 4.000 3.518 2.982 3.888 . 0 0 "[ . 1 . 2]" 2
153 1 26 MET HA 1 40 PHE HA 1.800 . 3.000 2.370 1.793 3.009 0.009 8 0 "[ . 1 . 2]" 2
154 1 26 MET HA 1 41 ILE H 1.800 . 4.000 2.682 2.248 3.165 . 0 0 "[ . 1 . 2]" 2
155 1 26 MET ME 1 37 PRO QB 1.800 . 5.000 3.003 1.796 5.005 0.005 3 0 "[ . 1 . 2]" 2
156 1 26 MET ME 1 38 HIS QB 1.800 . 5.000 4.032 2.661 4.692 . 0 0 "[ . 1 . 2]" 2
157 1 26 MET ME 1 39 ILE MD 1.800 . 5.000 4.557 3.869 5.020 0.020 17 0 "[ . 1 . 2]" 2
158 1 26 MET ME 1 39 ILE QG 1.800 . 5.000 4.480 3.636 5.020 0.020 7 0 "[ . 1 . 2]" 2
159 1 26 MET ME 1 39 ILE H 1.800 . 5.000 3.833 3.064 4.897 . 0 0 "[ . 1 . 2]" 2
160 1 26 MET ME 1 40 PHE QB 1.800 . 5.000 3.005 2.184 4.393 . 0 0 "[ . 1 . 2]" 2
161 1 26 MET ME 1 40 PHE QD 1.800 . 5.000 2.974 2.045 3.803 . 0 0 "[ . 1 . 2]" 2
162 1 26 MET ME 1 40 PHE H 1.800 . 5.000 3.010 2.250 3.580 . 0 0 "[ . 1 . 2]" 2
163 1 26 MET QG 1 41 ILE H 1.800 . 5.000 3.945 3.380 5.009 0.009 20 0 "[ . 1 . 2]" 2
164 1 27 CYS QB 1 39 ILE MG 1.800 . 5.000 4.190 2.417 5.013 0.013 15 0 "[ . 1 . 2]" 2
165 1 27 CYS QB 1 39 ILE H 1.800 . 5.000 2.972 1.929 4.869 . 0 0 "[ . 1 . 2]" 2
166 1 27 CYS QB 1 41 ILE MD 1.800 . 5.000 3.586 2.135 5.011 0.011 6 0 "[ . 1 . 2]" 2
167 1 28 VAL MG1 1 76 TYR QB 1.800 . 5.000 4.198 3.276 5.003 0.003 19 0 "[ . 1 . 2]" 2
168 1 28 VAL MG1 1 76 TYR QD 1.800 . 5.000 4.184 3.235 5.008 0.008 16 0 "[ . 1 . 2]" 2
169 1 28 VAL MG2 1 76 TYR QB 1.800 . 5.000 4.081 3.027 5.009 0.009 10 0 "[ . 1 . 2]" 2
170 1 28 VAL MG2 1 76 TYR QD 1.800 . 5.000 4.382 2.649 5.009 0.009 11 0 "[ . 1 . 2]" 2
171 1 33 PRO QD 1 34 PHE H 1.800 . 5.000 4.000 2.044 5.001 0.001 2 0 "[ . 1 . 2]" 2
172 1 34 PHE QB 1 39 ILE QG 1.800 . 5.000 4.851 4.222 5.017 0.017 9 0 "[ . 1 . 2]" 2
173 1 34 PHE QD 1 38 HIS QB 1.800 . 5.000 4.327 2.672 5.012 0.012 15 0 "[ . 1 . 2]" 2
174 1 37 PRO HA 1 38 HIS H 1.800 . 3.500 2.808 2.182 3.522 0.022 5 0 "[ . 1 . 2]" 2
175 1 38 HIS HA 1 39 ILE H 1.800 . 3.500 3.137 2.132 3.526 0.026 18 0 "[ . 1 . 2]" 2
176 1 39 ILE HA 1 40 PHE H 1.800 . 3.500 2.276 2.163 2.505 . 0 0 "[ . 1 . 2]" 2
177 1 39 ILE HB 1 40 PHE H 1.800 . 5.000 4.059 3.856 4.265 . 0 0 "[ . 1 . 2]" 2
178 1 39 ILE MD 1 40 PHE H 1.800 . 5.000 3.396 2.200 4.973 . 0 0 "[ . 1 . 2]" 2
179 1 39 ILE MD 1 53 TYR QD 1.800 . 5.000 4.339 2.484 5.014 0.014 19 0 "[ . 1 . 2]" 2
180 1 39 ILE QG 1 40 PHE H 1.800 . 5.000 3.042 1.796 4.678 0.004 2 0 "[ . 1 . 2]" 2
181 1 39 ILE MG 1 40 PHE H 1.800 . 5.000 3.038 2.253 3.741 . 0 0 "[ . 1 . 2]" 2
182 1 39 ILE MG 1 41 ILE MD 1.800 . 5.000 2.920 2.205 4.361 . 0 0 "[ . 1 . 2]" 2
183 1 39 ILE MG 1 41 ILE QG 1.800 . 5.000 2.873 2.207 4.297 . 0 0 "[ . 1 . 2]" 2
184 1 39 ILE MG 1 52 PRO QD 1.800 . 5.000 2.760 1.798 4.762 0.002 13 0 "[ . 1 . 2]" 2
185 1 39 ILE MG 1 53 TYR QD 1.800 . 5.000 4.339 2.674 5.015 0.015 13 0 "[ . 1 . 2]" 2
186 1 40 PHE HA 1 41 ILE H 1.800 . 3.500 2.205 2.134 2.296 . 0 0 "[ . 1 . 2]" 2
187 1 41 ILE HA 1 42 ASP H 1.800 . 2.900 2.177 2.111 2.338 . 0 0 "[ . 1 . 2]" 2
188 1 41 ILE HB 1 42 ASP H 1.800 . 5.000 4.281 3.816 4.505 . 0 0 "[ . 1 . 2]" 2
189 1 41 ILE HB 1 58 TYR QD 1.800 . 5.000 4.474 3.276 5.005 0.005 11 0 "[ . 1 . 2]" 2
190 1 41 ILE MD 1 49 LYS QB 1.800 . 5.000 4.127 2.797 5.003 0.003 11 0 "[ . 1 . 2]" 2
191 1 41 ILE MD 1 49 LYS QD 1.800 . 5.000 4.370 3.270 5.004 0.004 6 0 "[ . 1 . 2]" 2
192 1 41 ILE MD 1 51 CYS QB 1.800 . 5.000 2.322 1.833 3.183 . 0 0 "[ . 1 . 2]" 2
193 1 41 ILE MD 1 52 PRO QD 1.800 . 5.000 3.483 2.187 4.879 . 0 0 "[ . 1 . 2]" 2
194 1 41 ILE QG 1 42 ASP H 1.800 . 5.000 4.279 4.020 4.733 . 0 0 "[ . 1 . 2]" 2
195 1 41 ILE QG 1 52 PRO QD 1.800 . 5.000 4.076 2.745 5.005 0.005 17 0 "[ . 1 . 2]" 2
196 1 41 ILE MG 1 42 ASP H 1.800 . 5.000 2.958 2.204 3.626 . 0 0 "[ . 1 . 2]" 2
197 1 41 ILE MG 1 43 MET HA 1.800 . 5.000 4.229 3.587 4.946 . 0 0 "[ . 1 . 2]" 2
198 1 41 ILE MG 1 43 MET ME 1.800 . 5.000 3.334 2.188 5.002 0.002 11 0 "[ . 1 . 2]" 2
199 1 41 ILE MG 1 43 MET QG 1.800 . 5.000 3.514 2.524 5.021 0.021 10 0 "[ . 1 . 2]" 2
200 1 41 ILE MG 1 49 LYS QB 1.800 . 5.000 2.455 1.801 3.721 . 0 0 "[ . 1 . 2]" 2
201 1 41 ILE MG 1 49 LYS QD 1.800 . 5.000 2.481 1.794 3.720 0.006 7 0 "[ . 1 . 2]" 2
202 1 41 ILE MG 1 49 LYS QE 1.800 . 5.000 3.703 2.187 4.795 . 0 0 "[ . 1 . 2]" 2
203 1 41 ILE MG 1 49 LYS QG 1.800 . 5.000 3.149 2.390 4.220 . 0 0 "[ . 1 . 2]" 2
204 1 41 ILE MG 1 58 TYR QD 1.800 . 5.000 3.126 2.107 4.691 . 0 0 "[ . 1 . 2]" 2
205 1 42 ASP HA 1 43 MET H 1.800 . 3.500 2.216 2.151 2.347 . 0 0 "[ . 1 . 2]" 2
206 1 42 ASP QB 1 44 GLY H 1.800 . 5.000 3.890 2.452 5.006 0.006 12 0 "[ . 1 . 2]" 2
207 1 42 ASP H 1 49 LYS QD 1.800 . 5.000 3.750 2.432 5.002 0.002 10 0 "[ . 1 . 2]" 2
208 1 43 MET HA 1 49 LYS QB 1.800 . 5.000 3.922 2.986 4.784 . 0 0 "[ . 1 . 2]" 2
209 1 43 MET HA 1 49 LYS HB2 1.800 . 5.000 4.117 3.056 5.002 0.002 4 0 "[ . 1 . 2]" 2
210 1 43 MET HA 1 49 LYS QD 1.800 . 5.000 3.379 2.250 4.740 . 0 0 "[ . 1 . 2]" 2
211 1 43 MET HA 1 49 LYS QE 1.800 . 5.000 3.918 2.318 5.011 0.011 7 0 "[ . 1 . 2]" 2
212 1 43 MET HA 1 49 LYS QG 1.800 . 5.000 3.902 2.071 5.007 0.007 14 0 "[ . 1 . 2]" 2
213 1 43 MET ME 1 48 GLU HA 1.800 . 5.000 3.392 2.538 4.428 . 0 0 "[ . 1 . 2]" 2
214 1 43 MET ME 1 49 LYS H 1.800 . 5.000 3.086 2.185 4.435 . 0 0 "[ . 1 . 2]" 2
215 1 43 MET ME 1 58 TYR QD 1.800 . 5.000 4.044 3.176 5.008 0.008 3 0 "[ . 1 . 2]" 2
216 1 43 MET ME 1 59 ARG HA 1.800 . 5.000 3.561 2.609 4.429 . 0 0 "[ . 1 . 2]" 2
217 1 43 MET ME 1 59 ARG H 1.800 . 5.000 4.227 3.665 4.693 . 0 0 "[ . 1 . 2]" 2
218 1 43 MET ME 1 60 TYR QB 1.800 . 5.000 2.449 1.969 3.270 . 0 0 "[ . 1 . 2]" 2
219 1 43 MET ME 1 60 TYR QD 1.800 . 5.000 3.891 2.899 4.918 . 0 0 "[ . 1 . 2]" 2
220 1 43 MET ME 1 60 TYR H 1.800 . 5.000 3.133 1.892 3.921 . 0 0 "[ . 1 . 2]" 2
221 1 43 MET QG 1 49 LYS QB 1.800 . 5.000 3.153 2.050 4.454 . 0 0 "[ . 1 . 2]" 2
222 1 43 MET QG 1 49 LYS QD 1.800 . 5.000 3.784 2.235 5.007 0.007 10 0 "[ . 1 . 2]" 2
223 1 43 MET QG 1 49 LYS QG 1.800 . 5.000 3.918 2.132 5.007 0.007 18 0 "[ . 1 . 2]" 2
224 1 45 SER H 1 46 THR H 1.800 . 5.000 2.776 1.999 4.331 . 0 0 "[ . 1 . 2]" 2
225 1 46 THR HA 1 47 ASP H 1.800 . 3.500 2.411 2.140 3.517 0.017 11 0 "[ . 1 . 2]" 2
226 1 46 THR HB 1 47 ASP H 1.800 . 5.000 3.282 2.217 4.260 . 0 0 "[ . 1 . 2]" 2
227 1 46 THR HB 1 48 GLU H 1.800 . 5.000 3.359 2.029 4.804 . 0 0 "[ . 1 . 2]" 2
228 1 46 THR MG 1 47 ASP H 1.800 . 5.000 3.289 2.078 4.052 . 0 0 "[ . 1 . 2]" 2
229 1 46 THR MG 1 48 GLU H 1.800 . 5.000 3.297 1.798 5.004 0.004 11 0 "[ . 1 . 2]" 2
230 1 47 ASP HA 1 60 TYR QB 1.800 . 5.000 3.268 2.401 4.245 . 0 0 "[ . 1 . 2]" 2
231 1 47 ASP H 1 48 GLU QG 1.800 . 5.000 3.828 2.934 5.023 0.023 18 0 "[ . 1 . 2]" 2
232 1 47 ASP H 1 48 GLU H 1.800 . 3.500 2.450 1.950 3.438 . 0 0 "[ . 1 . 2]" 2
233 1 48 GLU HA 1 49 LYS H 1.800 . 2.900 2.174 2.068 2.364 . 0 0 "[ . 1 . 2]" 2
234 1 48 GLU HA 1 57 LEU QD 1.800 . 5.000 3.501 3.046 4.295 . 0 0 "[ . 1 . 2]" 2
235 1 48 GLU HA 1 59 ARG HA 1.800 . 3.000 2.363 1.966 2.957 . 0 0 "[ . 1 . 2]" 2
236 1 48 GLU HA 1 59 ARG QB 1.800 . 5.000 4.105 3.099 4.999 . 0 0 "[ . 1 . 2]" 2
237 1 48 GLU HA 1 59 ARG QG 1.800 . 5.000 3.696 2.807 5.008 0.008 15 0 "[ . 1 . 2]" 2
238 1 48 GLU HA 1 60 TYR H 1.800 . 4.000 3.061 2.362 3.725 . 0 0 "[ . 1 . 2]" 2
239 1 48 GLU QB 1 57 LEU QD 1.800 . 5.000 2.069 1.796 2.905 0.004 14 0 "[ . 1 . 2]" 2
240 1 48 GLU QB 1 59 ARG HA 1.800 . 5.000 2.903 2.181 3.813 . 0 0 "[ . 1 . 2]" 2
241 1 48 GLU QB 1 60 TYR H 1.800 . 5.000 3.898 3.159 4.863 . 0 0 "[ . 1 . 2]" 2
242 1 49 LYS HA 1 50 ILE H 1.800 . 2.900 2.225 2.112 2.696 . 0 0 "[ . 1 . 2]" 2
243 1 49 LYS QD 1 50 ILE H 1.800 . 5.000 4.295 2.670 5.002 0.002 4 0 "[ . 1 . 2]" 2
244 1 49 LYS QG 1 50 ILE H 1.800 . 5.000 3.382 2.170 4.577 . 0 0 "[ . 1 . 2]" 2
245 1 49 LYS H 1 57 LEU QD 1.800 . 5.000 3.119 2.544 3.623 . 0 0 "[ . 1 . 2]" 2
246 1 49 LYS H 1 58 TYR QB 1.800 . 5.000 3.285 2.811 3.783 . 0 0 "[ . 1 . 2]" 2
247 1 49 LYS H 1 58 TYR H 1.800 . 4.000 3.587 3.261 4.004 0.004 1 0 "[ . 1 . 2]" 2
248 1 49 LYS H 1 59 ARG HA 1.800 . 4.000 3.522 2.978 4.005 0.005 5 0 "[ . 1 . 2]" 2
249 1 50 ILE HA 1 51 CYS H 1.800 . 3.500 2.326 2.222 2.471 . 0 0 "[ . 1 . 2]" 2
250 1 50 ILE HA 1 57 LEU HA 1.800 . 3.000 2.003 1.783 2.558 0.017 2 0 "[ . 1 . 2]" 2
251 1 50 ILE HA 1 57 LEU QD 1.800 . 5.000 3.498 2.722 4.402 . 0 0 "[ . 1 . 2]" 2
252 1 50 ILE HA 1 57 LEU HG 1.800 . 5.000 3.518 2.413 5.000 0.000 15 0 "[ . 1 . 2]" 2
253 1 50 ILE HA 1 58 TYR H 1.800 . 4.000 2.624 2.323 3.493 . 0 0 "[ . 1 . 2]" 2
254 1 50 ILE HB 1 51 CYS H 1.800 . 5.000 4.019 3.912 4.138 . 0 0 "[ . 1 . 2]" 2
255 1 50 ILE MD 1 51 CYS H 1.800 . 5.000 3.799 3.578 4.068 . 0 0 "[ . 1 . 2]" 2
256 1 50 ILE QG 1 51 CYS H 1.800 . 5.000 2.084 1.799 2.382 0.001 16 0 "[ . 1 . 2]" 2
257 1 50 ILE QG 1 55 SER H 1.800 . 5.000 3.483 3.150 4.232 . 0 0 "[ . 1 . 2]" 2
258 1 50 ILE QG 1 57 LEU HA 1.800 . 5.000 2.450 1.988 3.176 . 0 0 "[ . 1 . 2]" 2
259 1 50 ILE MG 1 51 CYS H 1.800 . 5.000 3.438 2.708 3.723 . 0 0 "[ . 1 . 2]" 2
260 1 50 ILE MG 1 52 PRO HA 1.800 . 5.000 3.649 3.040 4.225 . 0 0 "[ . 1 . 2]" 2
261 1 50 ILE MG 1 55 SER H 1.800 . 5.000 4.982 4.837 5.010 0.010 16 0 "[ . 1 . 2]" 2
262 1 51 CYS QB 1 54 CYS H 1.800 . 5.000 4.506 4.134 5.007 0.007 16 0 "[ . 1 . 2]" 2
263 1 51 CYS QB 1 55 SER H 1.800 . 5.000 3.522 3.043 4.396 . 0 0 "[ . 1 . 2]" 2
264 1 51 CYS QB 1 56 THR H 1.800 . 5.000 4.022 2.639 4.883 . 0 0 "[ . 1 . 2]" 2
265 1 51 CYS H 1 56 THR HB 1.800 . 5.000 3.799 2.878 5.003 0.003 18 0 "[ . 1 . 2]" 2
266 1 51 CYS H 1 56 THR H 1.800 . 4.000 3.331 2.737 4.050 0.050 20 0 "[ . 1 . 2]" 2
267 1 51 CYS H 1 57 LEU HA 1.800 . 4.000 3.568 2.780 4.001 0.001 3 0 "[ . 1 . 2]" 2
268 1 52 PRO QD 1 53 TYR H 1.800 . 5.000 3.985 2.746 4.980 . 0 0 "[ . 1 . 2]" 2
269 1 52 PRO QG 1 53 TYR H 1.800 . 5.000 3.860 2.246 4.788 . 0 0 "[ . 1 . 2]" 2
270 1 53 TYR H 1 54 CYS H 1.800 . 5.000 3.159 2.498 3.912 . 0 0 "[ . 1 . 2]" 2
271 1 53 TYR H 1 55 SER H 1.800 . 5.000 4.298 3.834 4.881 . 0 0 "[ . 1 . 2]" 2
272 1 54 CYS H 1 55 SER H 1.800 . 3.500 2.128 1.792 2.518 0.008 16 0 "[ . 1 . 2]" 2
273 1 56 THR HA 1 57 LEU H 1.800 . 3.500 2.646 2.259 3.380 . 0 0 "[ . 1 . 2]" 2
274 1 56 THR MG 1 57 LEU H 1.800 . 5.000 3.965 2.535 4.257 . 0 0 "[ . 1 . 2]" 2
275 1 56 THR MG 1 58 TYR HA 1.800 . 5.000 4.535 3.578 5.004 0.004 15 0 "[ . 1 . 2]" 2
276 1 57 LEU HA 1 58 TYR H 1.800 . 3.500 2.140 2.082 2.261 . 0 0 "[ . 1 . 2]" 2
277 1 57 LEU QD 1 58 TYR H 1.800 . 5.000 2.920 2.526 3.567 . 0 0 "[ . 1 . 2]" 2
278 1 57 LEU HG 1 58 TYR H 1.800 . 5.000 3.807 3.258 4.463 . 0 0 "[ . 1 . 2]" 2
279 1 58 TYR HA 1 59 ARG H 1.800 . 3.500 2.121 2.083 2.204 . 0 0 "[ . 1 . 2]" 2
280 1 59 ARG HA 1 60 TYR H 1.800 . 3.500 2.152 2.105 2.222 . 0 0 "[ . 1 . 2]" 2
281 1 60 TYR QD 1 61 ASP H 1.800 . 5.000 3.719 3.027 4.232 . 0 0 "[ . 1 . 2]" 2
282 1 60 TYR QD 1 62 PRO QD 1.800 . 5.000 4.240 3.367 4.876 . 0 0 "[ . 1 . 2]" 2
283 1 61 ASP HA 1 62 PRO QD 1.800 . 3.900 1.896 1.796 2.027 0.004 18 0 "[ . 1 . 2]" 2
284 1 61 ASP QB 1 64 LEU QD 1.800 . 5.000 2.306 1.800 2.801 0.000 2 0 "[ . 1 . 2]" 2
285 1 61 ASP QB 1 64 LEU HG 1.800 . 5.000 2.212 1.795 2.896 0.005 15 0 "[ . 1 . 2]" 2
286 1 61 ASP H 1 62 PRO QD 1.800 . 5.000 4.266 4.062 4.367 . 0 0 "[ . 1 . 2]" 2
287 1 61 ASP H 1 64 LEU QD 1.800 . 5.000 2.267 1.792 3.150 0.008 16 0 "[ . 1 . 2]" 2
288 1 61 ASP H 1 64 LEU HG 1.800 . 5.000 3.782 2.673 4.598 . 0 0 "[ . 1 . 2]" 2
289 1 62 PRO QD 1 63 SER H 1.800 . 5.000 2.925 2.637 3.120 . 0 0 "[ . 1 . 2]" 2
290 1 62 PRO QG 1 63 SER H 1.800 . 5.000 3.514 2.707 4.201 . 0 0 "[ . 1 . 2]" 2
291 1 63 SER H 1 64 LEU HG 1.800 . 5.000 3.956 3.678 4.221 . 0 0 "[ . 1 . 2]" 2
292 1 63 SER H 1 64 LEU H 1.800 . 3.500 2.375 2.084 2.489 . 0 0 "[ . 1 . 2]" 2
293 1 64 LEU HA 1 65 SER H 1.800 . 2.900 2.459 2.132 2.807 . 0 0 "[ . 1 . 2]" 2
294 1 64 LEU HA 1 68 GLN QB 1.800 . 5.000 3.395 2.432 4.938 . 0 0 "[ . 1 . 2]" 2
295 1 64 LEU MD1 1 70 ASN QB 1.800 . 5.000 4.468 3.967 5.009 0.009 1 0 "[ . 1 . 2]" 2
296 1 64 LEU MD2 1 70 ASN QB 1.800 . 5.000 4.912 4.585 5.018 0.018 2 0 "[ . 1 . 2]" 2
297 1 64 LEU QD 1 65 SER H 1.800 . 5.000 3.330 3.001 3.670 . 0 0 "[ . 1 . 2]" 2
298 1 64 LEU QD 1 68 GLN QB 1.800 . 5.000 2.925 2.067 4.057 . 0 0 "[ . 1 . 2]" 2
299 1 64 LEU QD 1 68 GLN QG 1.800 . 5.000 3.915 2.415 4.859 . 0 0 "[ . 1 . 2]" 2
300 1 64 LEU QD 1 69 THR HA 1.800 . 5.000 3.066 1.798 3.770 0.002 15 0 "[ . 1 . 2]" 2
301 1 65 SER HA 1 66 TYR H 1.800 . 3.500 2.562 2.371 2.843 . 0 0 "[ . 1 . 2]" 2
302 1 65 SER QB 1 68 GLN QB 1.800 . 5.000 2.949 2.063 4.503 . 0 0 "[ . 1 . 2]" 2
303 1 65 SER QB 1 68 GLN QG 1.800 . 5.000 3.240 2.070 5.015 0.015 19 0 "[ . 1 . 2]" 2
304 1 65 SER QB 1 68 GLN H 1.800 . 5.000 3.125 2.280 4.129 . 0 0 "[ . 1 . 2]" 2
305 1 65 SER H 1 68 GLN QB 1.800 . 5.000 2.472 1.793 4.202 0.007 14 0 "[ . 1 . 2]" 2
306 1 65 SER H 1 68 GLN QG 1.800 . 5.000 3.741 2.090 4.947 . 0 0 "[ . 1 . 2]" 2
307 1 68 GLN HA 1 69 THR H 1.800 . 2.900 2.321 2.104 2.743 . 0 0 "[ . 1 . 2]" 2
308 1 68 GLN QG 1 69 THR H 1.800 . 5.000 3.685 2.070 4.748 . 0 0 "[ . 1 . 2]" 2
309 1 69 THR HA 1 70 ASN H 1.800 . 3.500 3.225 2.840 3.529 0.029 10 0 "[ . 1 . 2]" 2
310 1 69 THR HB 1 70 ASN H 1.800 . 5.000 3.459 3.278 3.849 . 0 0 "[ . 1 . 2]" 2
311 1 69 THR MG 1 70 ASN H 1.800 . 5.000 1.957 1.770 2.397 0.030 15 0 "[ . 1 . 2]" 2
312 1 69 THR MG 1 71 PRO QD 1.800 . 5.000 4.938 4.551 5.026 0.026 15 0 "[ . 1 . 2]" 2
313 1 69 THR MG 1 74 CYS QB 1.800 . 5.000 3.400 1.995 4.569 . 0 0 "[ . 1 . 2]" 2
314 1 69 THR MG 1 74 CYS H 1.800 . 5.000 3.922 2.483 5.006 0.006 16 0 "[ . 1 . 2]" 2
315 1 69 THR MG 1 75 LEU H 1.800 . 5.000 4.680 3.402 5.023 0.023 13 0 "[ . 1 . 2]" 2
316 1 70 ASN H 1 71 PRO QD 1.800 . 5.000 4.346 4.220 4.408 . 0 0 "[ . 1 . 2]" 2
317 1 71 PRO HA 1 72 THR H 1.800 . 3.500 2.212 2.114 2.548 . 0 0 "[ . 1 . 2]" 2
318 1 72 THR HB 1 73 GLY H 1.800 . 5.000 3.425 2.055 4.463 . 0 0 "[ . 1 . 2]" 2
319 1 72 THR MG 1 73 GLY H 1.800 . 5.000 3.253 2.304 4.238 . 0 0 "[ . 1 . 2]" 2
320 1 73 GLY H 1 74 CYS H 1.800 . 5.000 3.037 1.797 4.544 0.003 6 0 "[ . 1 . 2]" 2
321 1 74 CYS H 1 75 LEU QB 1.800 . 5.000 4.517 3.511 5.009 0.009 7 0 "[ . 1 . 2]" 2
322 1 74 CYS H 1 75 LEU H 1.800 . 5.000 3.565 1.912 4.639 . 0 0 "[ . 1 . 2]" 2
323 1 75 LEU HA 1 76 TYR H 1.800 . 3.500 2.249 2.076 2.728 . 0 0 "[ . 1 . 2]" 2
324 1 75 LEU MD1 1 77 ASN QD 1.800 . 5.000 3.474 1.931 5.001 0.001 15 0 "[ . 1 . 2]" 2
325 1 75 LEU MD2 1 77 ASN QD 1.800 . 5.000 4.339 1.995 5.012 0.012 20 0 "[ . 1 . 2]" 2
326 1 75 LEU QD 1 76 TYR H 1.800 . 5.000 3.372 2.250 3.994 . 0 0 "[ . 1 . 2]" 2
327 1 76 TYR HA 1 77 ASN H 1.800 . 3.500 2.184 2.111 2.255 . 0 0 "[ . 1 . 2]" 2
328 1 76 TYR QD 1 77 ASN H 1.800 . 5.000 3.833 2.990 4.343 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 14
_Distance_constraint_stats_list.Viol_count 42
_Distance_constraint_stats_list.Viol_total 3.659
_Distance_constraint_stats_list.Viol_max 0.013
_Distance_constraint_stats_list.Viol_rms 0.0020
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0007
_Distance_constraint_stats_list.Viol_average_violations_only 0.0044
_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 18 ILE 0.127 0.013 20 0 "[ . 1 . 2]"
1 20 ILE 0.014 0.005 18 0 "[ . 1 . 2]"
1 25 PHE 0.014 0.004 16 0 "[ . 1 . 2]"
1 41 ILE 0.014 0.004 16 0 "[ . 1 . 2]"
1 49 LYS 0.027 0.008 5 0 "[ . 1 . 2]"
1 57 LEU 0.070 0.013 20 0 "[ . 1 . 2]"
1 58 TYR 0.027 0.008 5 0 "[ . 1 . 2]"
1 59 ARG 0.072 0.011 11 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 25 PHE H 1 41 ILE O 1.800 . 2.300 2.114 1.829 2.304 0.004 16 0 "[ . 1 . 2]" 3
2 1 25 PHE N 1 41 ILE O 2.700 2.700 3.300 3.054 2.731 3.283 . 0 0 "[ . 1 . 2]" 3
3 1 25 PHE O 1 41 ILE H 1.800 . 2.300 1.939 1.798 2.210 0.002 13 0 "[ . 1 . 2]" 3
4 1 25 PHE O 1 41 ILE N 2.700 2.700 3.300 2.830 2.699 3.106 0.001 7 0 "[ . 1 . 2]" 3
5 1 49 LYS H 1 58 TYR O 1.800 . 2.300 1.975 1.794 2.301 0.006 12 0 "[ . 1 . 2]" 3
6 1 49 LYS N 1 58 TYR O 2.700 2.700 3.300 2.920 2.749 3.243 . 0 0 "[ . 1 . 2]" 3
7 1 49 LYS O 1 58 TYR H 1.800 . 2.300 1.943 1.800 2.103 0.000 5 0 "[ . 1 . 2]" 3
8 1 49 LYS O 1 58 TYR N 2.700 2.700 3.300 2.758 2.692 2.922 0.008 5 0 "[ . 1 . 2]" 3
9 1 18 ILE H 1 57 LEU O 1.800 . 2.300 2.235 2.036 2.313 0.013 20 0 "[ . 1 . 2]" 3
10 1 18 ILE N 1 57 LEU O 2.700 2.700 3.300 2.875 2.752 3.015 . 0 0 "[ . 1 . 2]" 3
11 1 20 ILE H 1 59 ARG O 1.800 . 2.300 2.003 1.795 2.304 0.005 18 0 "[ . 1 . 2]" 3
12 1 20 ILE N 1 59 ARG O 2.700 2.700 3.300 2.958 2.751 3.253 . 0 0 "[ . 1 . 2]" 3
13 1 18 ILE O 1 59 ARG H 1.800 . 2.300 2.151 1.817 2.311 0.011 11 0 "[ . 1 . 2]" 3
14 1 18 ILE O 1 59 ARG N 2.700 2.700 3.300 3.033 2.748 3.174 . 0 0 "[ . 1 . 2]" 3
stop_
save_
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