NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
612513 |
5ttt   |
30200 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5ttt
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 3
_Distance_constraint_stats_list.Viol_count 4
_Distance_constraint_stats_list.Viol_total 1.511
_Distance_constraint_stats_list.Viol_max 0.031
_Distance_constraint_stats_list.Viol_rms 0.0053
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0013
_Distance_constraint_stats_list.Viol_average_violations_only 0.0189
_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 52 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 62 CYS 0.076 0.031 5 0 "[ . 1 . 2]"
1 88 CYS 0.076 0.031 5 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 52 CYS HG 1 62 CYS HG 6.000 . 6.600 2.716 2.222 4.568 . 0 0 "[ . 1 . 2]" 1
2 1 52 CYS HG 1 88 CYS HG 6.000 . 6.600 4.562 2.318 6.107 . 0 0 "[ . 1 . 2]" 1
3 1 62 CYS HG 1 88 CYS HG 6.000 . 6.600 5.991 5.221 6.631 0.031 5 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 110
_Distance_constraint_stats_list.Viol_count 463
_Distance_constraint_stats_list.Viol_total 959.406
_Distance_constraint_stats_list.Viol_max 1.434
_Distance_constraint_stats_list.Viol_rms 0.0932
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0218
_Distance_constraint_stats_list.Viol_average_violations_only 0.1036
_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 GLN 0.752 0.224 4 0 "[ . 1 . 2]"
1 6 ASN 0.479 0.075 18 0 "[ . 1 . 2]"
1 7 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 LYS 1.536 0.171 10 0 "[ . 1 . 2]"
1 9 ASN 0.286 0.092 14 0 "[ . 1 . 2]"
1 10 TYR 5.092 0.979 2 6 "[ + - *1 * * *]"
1 11 GLN 1.155 0.111 9 0 "[ . 1 . 2]"
1 13 LEU 0.616 0.082 9 0 "[ . 1 . 2]"
1 15 ASP 5.092 0.979 2 6 "[ + - *1 * * *]"
1 17 SER 1.024 0.092 9 0 "[ . 1 . 2]"
1 19 TYR 2.014 0.171 10 0 "[ . 1 . 2]"
1 21 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 VAL 14.121 1.434 10 9 "[* -*. + *.** **]"
1 24 TYR 1.077 0.102 15 0 "[ . 1 . 2]"
1 25 GLY 1.718 0.255 14 0 "[ . 1 . 2]"
1 26 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 PHE 0.938 0.082 9 0 "[ . 1 . 2]"
1 38 VAL 3.022 0.426 14 0 "[ . 1 . 2]"
1 39 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 ARG 0.095 0.032 9 0 "[ . 1 . 2]"
1 42 GLU 0.024 0.013 11 0 "[ . 1 . 2]"
1 43 TYR 1.319 0.135 14 0 "[ . 1 . 2]"
1 44 TYR 2.359 0.351 6 0 "[ . 1 . 2]"
1 45 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 ASP 0.308 0.094 3 0 "[ . 1 . 2]"
1 47 PHE 0.024 0.013 11 0 "[ . 1 . 2]"
1 48 GLY 1.233 0.135 14 0 "[ . 1 . 2]"
1 49 TYR 2.464 0.168 6 0 "[ . 1 . 2]"
1 50 GLY 0.249 0.046 11 0 "[ . 1 . 2]"
1 51 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 PHE 5.463 0.351 6 0 "[ . 1 . 2]"
1 54 ASN 0.244 0.071 1 0 "[ . 1 . 2]"
1 57 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 SER 14.121 1.434 10 9 "[* -*. + *.** **]"
1 63 GLU 0.331 0.051 4 0 "[ . 1 . 2]"
1 64 LEU 0.038 0.019 14 0 "[ . 1 . 2]"
1 65 ILE 0.124 0.085 5 0 "[ . 1 . 2]"
1 66 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 67 GLY 0.199 0.046 8 0 "[ . 1 . 2]"
1 68 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 69 PHE 2.342 0.224 4 0 "[ . 1 . 2]"
1 73 LEU 0.064 0.036 18 0 "[ . 1 . 2]"
1 74 LEU 2.498 0.217 12 0 "[ . 1 . 2]"
1 79 ARG 2.212 0.217 12 0 "[ . 1 . 2]"
1 82 TRP 3.330 0.240 12 0 "[ . 1 . 2]"
1 83 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 84 PHE 3.161 0.426 14 0 "[ . 1 . 2]"
1 85 LYS 0.528 0.074 2 0 "[ . 1 . 2]"
1 86 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 87 PHE 4.080 0.255 14 0 "[ . 1 . 2]"
1 88 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 89 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 90 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 94 HIS 0.748 0.107 13 0 "[ . 1 . 2]"
1 96 ILE 0.457 0.051 2 0 "[ . 1 . 2]"
1 98 MET 3.597 0.232 9 0 "[ . 1 . 2]"
1 99 ILE 3.330 0.240 12 0 "[ . 1 . 2]"
1 100 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 101 GLU 1.624 0.117 8 0 "[ . 1 . 2]"
1 102 ALA 0.457 0.051 2 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 50 GLY H 1 63 GLU H 7.000 . 7.700 7.588 7.063 7.746 0.046 11 0 "[ . 1 . 2]" 2
2 1 22 GLN H 1 31 LEU H 9.000 . 9.900 9.340 8.744 9.712 . 0 0 "[ . 1 . 2]" 2
3 1 42 GLU H 1 47 PHE QD 6.500 . 7.150 6.814 6.537 7.107 . 0 0 "[ . 1 . 2]" 2
4 1 42 GLU H 1 47 PHE QE 6.500 . 7.150 6.840 6.506 7.163 0.013 11 0 "[ . 1 . 2]" 2
5 1 21 SER H 1 30 TYR QD 7.000 . 7.700 6.160 5.545 6.503 . 0 0 "[ . 1 . 2]" 2
6 1 24 TYR H 1 53 PHE QB 8.500 . 9.350 9.128 8.020 9.412 0.062 13 0 "[ . 1 . 2]" 2
7 1 25 GLY H 1 54 ASN QD 6.500 . 7.150 3.506 2.689 4.682 . 0 0 "[ . 1 . 2]" 2
8 1 26 ASP H 1 53 PHE QB 7.000 . 7.700 7.000 6.145 7.451 . 0 0 "[ . 1 . 2]" 2
9 1 23 VAL QG 1 28 LEU QD 7.000 . 7.700 6.292 5.748 6.618 . 0 0 "[ . 1 . 2]" 2
10 1 19 TYR QB 1 37 PHE H 7.500 . 8.250 6.882 6.547 7.139 . 0 0 "[ . 1 . 2]" 2
11 1 24 TYR QE 1 54 ASN QD 5.500 . 6.050 4.822 2.405 6.121 0.071 1 0 "[ . 1 . 2]" 2
12 1 38 VAL QG 1 43 TYR QD 6.500 . 7.150 5.108 4.691 6.058 . 0 0 "[ . 1 . 2]" 2
13 1 38 VAL QG 1 44 TYR QE 6.500 . 7.150 6.471 5.716 6.954 . 0 0 "[ . 1 . 2]" 2
14 1 43 TYR QD 1 48 GLY H 7.000 . 7.700 7.739 7.617 7.835 0.135 14 0 "[ . 1 . 2]" 2
15 1 53 PHE QD 1 98 MET H 5.500 . 6.050 6.121 5.936 6.282 0.232 9 0 "[ . 1 . 2]" 2
16 1 53 PHE QE 1 98 MET H 5.500 . 6.050 4.883 4.743 5.026 . 0 0 "[ . 1 . 2]" 2
17 1 48 GLY H 1 53 PHE QD 7.000 . 7.700 3.630 3.168 3.836 . 0 0 "[ . 1 . 2]" 2
18 1 48 GLY H 1 53 PHE QE 7.000 . 7.700 5.278 4.726 5.604 . 0 0 "[ . 1 . 2]" 2
19 1 38 VAL QG 1 84 PHE H 6.000 . 6.600 6.642 6.554 7.026 0.426 14 0 "[ . 1 . 2]" 2
20 1 38 VAL H 1 84 PHE QD 6.500 . 7.150 7.233 6.976 7.432 0.282 13 0 "[ . 1 . 2]" 2
21 1 38 VAL H 1 84 PHE QE 6.000 . 6.600 5.945 5.370 6.313 . 0 0 "[ . 1 . 2]" 2
22 1 9 ASN QD 1 74 LEU H 5.000 . 5.500 5.287 4.854 5.592 0.092 14 0 "[ . 1 . 2]" 2
23 1 74 LEU QD 1 79 ARG H 7.500 . 8.250 8.361 8.276 8.467 0.217 12 0 "[ . 1 . 2]" 2
24 1 48 GLY H 1 53 PHE QB 6.000 . 6.600 1.801 1.737 1.913 0.063 4 0 "[ . 1 . 2]" 2
25 1 49 TYR H 1 87 PHE QD 7.000 . 7.700 7.653 7.470 7.796 0.096 19 0 "[ . 1 . 2]" 2
26 1 49 TYR H 1 87 PHE QE 6.000 . 6.600 6.705 6.666 6.768 0.168 6 0 "[ . 1 . 2]" 2
27 1 51 GLU H 1 58 SER H 6.000 . 6.600 5.616 5.195 6.291 . 0 0 "[ . 1 . 2]" 2
28 1 52 CYS H 1 87 PHE QB 8.000 . 8.800 7.454 7.218 7.643 . 0 0 "[ . 1 . 2]" 2
29 1 24 TYR QD 1 29 ALA H 9.500 . 10.450 9.874 9.604 10.239 . 0 0 "[ . 1 . 2]" 2
30 1 30 TYR H 1 87 PHE QB 7.500 . 8.250 7.957 7.577 8.218 . 0 0 "[ . 1 . 2]" 2
31 1 31 LEU H 1 87 PHE QB 10.000 . 11.000 9.482 9.268 9.754 . 0 0 "[ . 1 . 2]" 2
32 1 31 LEU H 1 87 PHE QD 8.500 . 9.350 8.447 8.220 8.635 . 0 0 "[ . 1 . 2]" 2
33 1 19 TYR QB 1 33 GLU H 7.000 . 7.700 4.933 4.710 5.118 . 0 0 "[ . 1 . 2]" 2
34 1 23 VAL H 1 87 PHE QB 7.500 . 8.250 7.648 7.364 7.936 . 0 0 "[ . 1 . 2]" 2
35 1 25 GLY H 1 87 PHE QB 8.000 . 8.800 8.874 8.565 9.055 0.255 14 0 "[ . 1 . 2]" 2
36 1 37 PHE H 1 84 PHE QD 7.000 . 7.700 7.621 7.402 7.782 0.082 9 0 "[ . 1 . 2]" 2
37 1 37 PHE H 1 84 PHE QE 6.500 . 7.150 5.876 5.732 6.087 . 0 0 "[ . 1 . 2]" 2
38 1 44 TYR H 1 53 PHE QD 7.500 . 8.250 6.738 6.561 6.924 . 0 0 "[ . 1 . 2]" 2
39 1 44 TYR H 1 53 PHE QE 7.000 . 7.700 7.814 7.740 8.051 0.351 6 0 "[ . 1 . 2]" 2
40 1 45 GLU H 1 87 PHE QD 8.000 . 8.800 7.976 7.598 8.408 . 0 0 "[ . 1 . 2]" 2
41 1 45 GLU H 1 87 PHE QE 7.000 . 7.700 6.646 6.178 7.231 . 0 0 "[ . 1 . 2]" 2
42 1 46 ASP H 1 53 PHE QB 7.000 . 7.700 6.960 6.545 7.228 . 0 0 "[ . 1 . 2]" 2
43 1 24 TYR H 1 69 PHE QD 7.500 . 8.250 8.041 7.164 8.352 0.102 15 0 "[ . 1 . 2]" 2
44 1 24 TYR H 1 69 PHE QE 7.500 . 8.250 5.957 5.091 6.304 . 0 0 "[ . 1 . 2]" 2
45 1 52 CYS H 1 69 PHE QD 9.500 . 10.450 8.454 8.129 8.903 . 0 0 "[ . 1 . 2]" 2
46 1 52 CYS H 1 69 PHE QE 8.000 . 8.800 6.506 6.264 6.924 . 0 0 "[ . 1 . 2]" 2
47 1 53 PHE H 1 69 PHE QD 11.000 . 12.100 9.219 8.900 9.816 . 0 0 "[ . 1 . 2]" 2
48 1 53 PHE H 1 69 PHE QE 9.500 . 10.450 7.727 7.329 8.231 . 0 0 "[ . 1 . 2]" 2
49 1 63 GLU H 1 69 PHE QD 6.000 . 6.600 6.281 5.898 6.651 0.051 4 0 "[ . 1 . 2]" 2
50 1 63 GLU H 1 69 PHE QE 6.000 . 6.600 5.444 4.897 5.786 . 0 0 "[ . 1 . 2]" 2
51 1 64 LEU H 1 69 PHE QD 6.000 . 6.600 5.735 5.174 6.172 . 0 0 "[ . 1 . 2]" 2
52 1 64 LEU H 1 69 PHE QE 6.000 . 6.600 6.004 5.063 6.619 0.019 14 0 "[ . 1 . 2]" 2
53 1 65 ILE H 1 69 PHE QD 6.500 . 7.150 5.332 4.620 5.735 . 0 0 "[ . 1 . 2]" 2
54 1 66 THR H 1 69 PHE QD 6.500 . 7.150 3.352 2.841 3.675 . 0 0 "[ . 1 . 2]" 2
55 1 67 GLY H 1 69 PHE QD 6.000 . 6.600 5.086 4.709 5.260 . 0 0 "[ . 1 . 2]" 2
56 1 68 GLU H 1 69 PHE QD 6.000 . 6.600 4.630 4.370 4.887 . 0 0 "[ . 1 . 2]" 2
57 1 65 ILE H 1 69 PHE QE 6.000 . 6.600 6.351 5.446 6.685 0.085 5 0 "[ . 1 . 2]" 2
58 1 66 THR H 1 69 PHE QE 6.000 . 6.600 4.812 4.325 5.213 . 0 0 "[ . 1 . 2]" 2
59 1 67 GLY H 1 69 PHE QE 6.000 . 6.600 6.507 6.218 6.646 0.046 8 0 "[ . 1 . 2]" 2
60 1 68 GLU H 1 69 PHE QE 6.000 . 6.600 5.595 5.446 5.856 . 0 0 "[ . 1 . 2]" 2
61 1 69 PHE QD 1 73 LEU H 8.000 . 8.800 8.249 8.123 8.442 . 0 0 "[ . 1 . 2]" 2
62 1 69 PHE QD 1 74 LEU H 8.000 . 8.800 7.446 7.124 7.875 . 0 0 "[ . 1 . 2]" 2
63 1 69 PHE QD 1 85 LYS H 7.000 . 7.700 7.700 7.543 7.774 0.074 2 0 "[ . 1 . 2]" 2
64 1 69 PHE QD 1 88 CYS H 6.000 . 6.600 6.329 5.927 6.566 . 0 0 "[ . 1 . 2]" 2
65 1 69 PHE QE 1 73 LEU H 9.500 . 10.450 10.307 10.162 10.486 0.036 18 0 "[ . 1 . 2]" 2
66 1 69 PHE QE 1 74 LEU H 9.500 . 10.450 9.424 9.121 9.872 . 0 0 "[ . 1 . 2]" 2
67 1 69 PHE QE 1 85 LYS H 7.500 . 8.250 7.944 7.677 8.254 0.004 3 0 "[ . 1 . 2]" 2
68 1 69 PHE QE 1 88 CYS H 6.000 . 6.600 5.694 5.607 5.793 . 0 0 "[ . 1 . 2]" 2
69 1 5 GLN H 1 69 PHE H 7.000 . 7.700 7.584 7.177 7.924 0.224 4 0 "[ . 1 . 2]" 2
70 1 5 GLN H 1 69 PHE QD 7.500 . 8.250 7.031 6.593 7.382 . 0 0 "[ . 1 . 2]" 2
71 1 5 GLN H 1 69 PHE QE 9.500 . 10.450 7.132 6.631 7.512 . 0 0 "[ . 1 . 2]" 2
72 1 5 GLN QE 1 69 PHE H 5.500 . 6.050 4.176 3.951 5.377 . 0 0 "[ . 1 . 2]" 2
73 1 10 TYR QD 1 15 ASP H 7.500 . 8.250 8.471 7.916 9.229 0.979 2 6 "[ + - *1 * * *]" 2
74 1 11 GLN QE 1 17 SER H 7.000 . 7.700 7.751 7.718 7.792 0.092 9 0 "[ . 1 . 2]" 2
75 1 11 GLN QE 1 38 VAL QG 8.000 . 8.800 8.190 7.270 8.911 0.111 9 0 "[ . 1 . 2]" 2
76 1 13 LEU H 1 37 PHE QE 7.000 . 7.700 7.684 7.191 7.782 0.082 9 0 "[ . 1 . 2]" 2
77 1 23 VAL QG 1 57 GLU H 9.000 . 9.900 7.816 7.433 8.455 . 0 0 "[ . 1 . 2]" 2
78 1 23 VAL QG 1 58 SER H 7.000 . 7.700 8.406 7.974 9.134 1.434 10 9 "[* -*. + *.** **]" 2
79 1 86 GLU H 1 89 TYR H 5.000 . 5.500 4.761 4.621 4.831 . 0 0 "[ . 1 . 2]" 2
80 1 84 PHE QD 1 90 LYS H 9.000 . 9.900 9.056 8.832 9.319 . 0 0 "[ . 1 . 2]" 2
81 1 84 PHE QE 1 90 LYS H 10.500 . 11.550 11.018 10.829 11.262 . 0 0 "[ . 1 . 2]" 2
82 1 49 TYR QD 1 98 MET H 6.500 . 7.150 7.040 6.692 7.214 0.064 20 0 "[ . 1 . 2]" 2
83 1 49 TYR QE 1 98 MET H 6.000 . 6.600 6.232 5.904 6.397 . 0 0 "[ . 1 . 2]" 2
84 1 53 PHE QB 1 94 HIS H 9.000 . 9.900 9.912 9.582 10.007 0.107 13 0 "[ . 1 . 2]" 2
85 1 96 ILE H 1 102 ALA H 6.000 . 6.600 6.562 6.388 6.646 0.046 15 0 "[ . 1 . 2]" 2
86 1 96 ILE H 1 102 ALA O 5.000 . 5.500 5.429 4.880 5.551 0.051 2 0 "[ . 1 . 2]" 2
87 1 98 MET H 1 101 GLU H 6.000 . 6.600 6.681 6.628 6.717 0.117 8 0 "[ . 1 . 2]" 2
88 1 98 MET H 1 101 GLU O 6.000 . 6.600 6.083 5.886 6.233 . 0 0 "[ . 1 . 2]" 2
89 1 44 TYR QB 1 98 MET H 6.000 . 6.600 5.833 5.166 6.681 0.081 3 0 "[ . 1 . 2]" 2
90 1 82 TRP HE1 1 99 ILE H 5.000 . 5.500 5.667 5.508 5.740 0.240 12 0 "[ . 1 . 2]" 2
91 1 53 PHE QD 1 99 ILE H 7.000 . 7.700 3.996 3.491 4.414 . 0 0 "[ . 1 . 2]" 2
92 1 53 PHE QE 1 99 ILE H 7.000 . 7.700 2.682 2.202 3.256 . 0 0 "[ . 1 . 2]" 2
93 1 82 TRP HE1 1 100 GLY H 5.800 . 6.380 4.742 4.424 4.961 . 0 0 "[ . 1 . 2]" 2
94 1 6 ASN H 1 19 TYR H 10.000 . 11.000 10.996 10.806 11.075 0.075 18 0 "[ . 1 . 2]" 2
95 1 7 LEU H 1 19 TYR H 8.000 . 8.800 8.489 8.322 8.698 . 0 0 "[ . 1 . 2]" 2
96 1 8 LYS H 1 19 TYR QD 7.000 . 7.700 7.759 7.365 7.871 0.171 10 0 "[ . 1 . 2]" 2
97 1 15 ASP H 1 19 TYR QE 7.000 . 7.700 5.293 4.805 5.857 . 0 0 "[ . 1 . 2]" 2
98 1 15 ASP H 1 19 TYR QD 7.000 . 7.700 6.238 6.047 6.599 . 0 0 "[ . 1 . 2]" 2
99 1 15 ASP H 1 19 TYR QB 8.000 . 8.800 8.071 7.900 8.324 . 0 0 "[ . 1 . 2]" 2
100 1 19 TYR QD 1 37 PHE H 6.500 . 7.150 5.855 5.398 6.283 . 0 0 "[ . 1 . 2]" 2
101 1 37 PHE H 1 43 TYR QD 6.000 . 6.600 5.950 5.363 6.649 0.049 16 0 "[ . 1 . 2]" 2
102 1 39 THR H 1 43 TYR QD 6.000 . 6.600 4.851 4.446 6.087 . 0 0 "[ . 1 . 2]" 2
103 1 40 GLU H 1 43 TYR QD 6.000 . 6.600 2.800 2.208 3.540 . 0 0 "[ . 1 . 2]" 2
104 1 41 ARG H 1 43 TYR QD 6.000 . 6.600 6.544 6.414 6.632 0.032 9 0 "[ . 1 . 2]" 2
105 1 42 GLU H 1 43 TYR QD 6.000 . 6.600 6.277 6.224 6.326 . 0 0 "[ . 1 . 2]" 2
106 1 43 TYR QD 1 44 TYR H 6.000 . 6.600 4.254 3.748 4.467 . 0 0 "[ . 1 . 2]" 2
107 1 43 TYR QD 1 45 GLU H 6.000 . 6.600 5.642 5.471 5.774 . 0 0 "[ . 1 . 2]" 2
108 1 43 TYR QD 1 46 ASP H 6.500 . 7.150 6.748 6.261 7.244 0.094 3 0 "[ . 1 . 2]" 2
109 1 37 PHE QD 1 83 HIS H 8.000 . 8.800 6.646 6.322 7.727 . 0 0 "[ . 1 . 2]" 2
110 1 37 PHE QE 1 83 HIS H 8.000 . 8.800 6.113 5.735 7.235 . 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 50
_Distance_constraint_stats_list.Viol_count 238
_Distance_constraint_stats_list.Viol_total 422.218
_Distance_constraint_stats_list.Viol_max 0.748
_Distance_constraint_stats_list.Viol_rms 0.0567
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0211
_Distance_constraint_stats_list.Viol_average_violations_only 0.0887
_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 SER 0.007 0.007 10 0 "[ . 1 . 2]"
1 3 TRP 1.676 0.164 10 0 "[ . 1 . 2]"
1 4 MET 0.493 0.083 13 0 "[ . 1 . 2]"
1 5 GLN 0.088 0.038 14 0 "[ . 1 . 2]"
1 6 ASN 0.007 0.007 10 0 "[ . 1 . 2]"
1 7 LEU 1.676 0.164 10 0 "[ . 1 . 2]"
1 8 LYS 0.493 0.083 13 0 "[ . 1 . 2]"
1 9 ASN 0.088 0.038 14 0 "[ . 1 . 2]"
1 16 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 GLU 3.143 0.284 19 0 "[ . 1 . 2]"
1 19 TYR 0.126 0.031 3 0 "[ . 1 . 2]"
1 20 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 GLN 3.143 0.284 19 0 "[ . 1 . 2]"
1 23 VAL 0.126 0.031 3 0 "[ . 1 . 2]"
1 27 PRO 0.097 0.040 15 0 "[ . 1 . 2]"
1 28 LEU 0.037 0.024 3 0 "[ . 1 . 2]"
1 29 ALA 1.332 0.111 4 0 "[ . 1 . 2]"
1 30 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 LEU 0.560 0.088 10 0 "[ . 1 . 2]"
1 32 GLN 0.037 0.024 3 0 "[ . 1 . 2]"
1 33 GLU 1.332 0.111 4 0 "[ . 1 . 2]"
1 34 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 THR 0.463 0.088 10 0 "[ . 1 . 2]"
1 36 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 GLU 3.983 0.331 14 0 "[ . 1 . 2]"
1 41 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 TYR 3.983 0.331 14 0 "[ . 1 . 2]"
1 45 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 77 ASP 0.011 0.011 5 0 "[ . 1 . 2]"
1 78 LYS 1.546 0.143 13 0 "[ . 1 . 2]"
1 79 ARG 1.117 0.115 5 0 "[ . 1 . 2]"
1 80 LEU 0.097 0.040 14 0 "[ . 1 . 2]"
1 81 ALA 2.259 0.414 2 0 "[ . 1 . 2]"
1 82 TRP 4.469 0.748 14 1 "[ . 1 +. 2]"
1 83 HIS 2.700 0.145 16 0 "[ . 1 . 2]"
1 84 PHE 0.238 0.067 17 0 "[ . 1 . 2]"
1 85 LYS 2.248 0.414 2 0 "[ . 1 . 2]"
1 86 GLU 2.923 0.748 14 1 "[ . 1 +. 2]"
1 87 PHE 1.583 0.145 16 0 "[ . 1 . 2]"
1 88 CYS 0.141 0.067 17 0 "[ . 1 . 2]"
1 89 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 SER O 1 6 ASN H 2.000 . 2.200 2.103 2.016 2.207 0.007 10 0 "[ . 1 . 2]" 3
2 1 2 SER O 1 6 ASN N 3.000 . 3.300 3.047 2.954 3.140 . 0 0 "[ . 1 . 2]" 3
3 1 3 TRP O 1 7 LEU H 2.000 . 2.200 2.284 2.229 2.364 0.164 10 0 "[ . 1 . 2]" 3
4 1 3 TRP O 1 7 LEU N 3.000 . 3.300 3.076 3.013 3.162 . 0 0 "[ . 1 . 2]" 3
5 1 4 MET O 1 8 LYS H 2.000 . 2.200 2.122 1.893 2.283 0.083 13 0 "[ . 1 . 2]" 3
6 1 4 MET O 1 8 LYS N 3.000 . 3.300 3.086 2.852 3.251 . 0 0 "[ . 1 . 2]" 3
7 1 5 GLN O 1 9 ASN H 2.000 . 2.200 2.079 1.903 2.238 0.038 14 0 "[ . 1 . 2]" 3
8 1 5 GLN O 1 9 ASN N 3.000 . 3.300 2.893 2.670 3.111 . 0 0 "[ . 1 . 2]" 3
9 1 16 PRO O 1 20 MET H 2.000 . 2.200 1.961 1.825 2.164 . 0 0 "[ . 1 . 2]" 3
10 1 16 PRO O 1 20 MET N 3.000 . 3.300 2.882 2.765 3.101 . 0 0 "[ . 1 . 2]" 3
11 1 17 SER O 1 21 SER H 2.000 . 2.200 2.039 1.953 2.165 . 0 0 "[ . 1 . 2]" 3
12 1 17 SER O 1 21 SER N 3.000 . 3.300 2.886 2.767 3.009 . 0 0 "[ . 1 . 2]" 3
13 1 18 GLU O 1 22 GLN H 2.000 . 2.200 2.357 2.228 2.484 0.284 19 0 "[ . 1 . 2]" 3
14 1 18 GLU O 1 22 GLN N 3.000 . 3.300 3.166 3.044 3.281 . 0 0 "[ . 1 . 2]" 3
15 1 19 TYR O 1 23 VAL H 2.000 . 2.200 2.141 2.000 2.231 0.031 3 0 "[ . 1 . 2]" 3
16 1 19 TYR O 1 23 VAL N 3.000 . 3.300 3.103 2.972 3.189 . 0 0 "[ . 1 . 2]" 3
17 1 27 PRO O 1 31 LEU H 2.000 . 2.200 2.145 2.057 2.240 0.040 15 0 "[ . 1 . 2]" 3
18 1 27 PRO O 1 31 LEU N 3.000 . 3.300 2.996 2.893 3.092 . 0 0 "[ . 1 . 2]" 3
19 1 28 LEU O 1 32 GLN H 2.000 . 2.200 2.038 1.978 2.224 0.024 3 0 "[ . 1 . 2]" 3
20 1 28 LEU O 1 32 GLN N 3.000 . 3.300 2.991 2.921 3.199 . 0 0 "[ . 1 . 2]" 3
21 1 29 ALA O 1 33 GLU H 2.000 . 2.200 2.267 2.213 2.311 0.111 4 0 "[ . 1 . 2]" 3
22 1 29 ALA O 1 33 GLU N 3.000 . 3.300 3.199 3.139 3.253 . 0 0 "[ . 1 . 2]" 3
23 1 30 TYR O 1 34 THR H 2.000 . 2.200 1.978 1.885 2.056 . 0 0 "[ . 1 . 2]" 3
24 1 30 TYR O 1 34 THR N 3.000 . 3.300 2.819 2.697 2.897 . 0 0 "[ . 1 . 2]" 3
25 1 31 LEU O 1 35 THR H 2.000 . 2.200 2.187 2.065 2.288 0.088 10 0 "[ . 1 . 2]" 3
26 1 31 LEU O 1 35 THR N 3.000 . 3.300 3.081 2.966 3.159 . 0 0 "[ . 1 . 2]" 3
27 1 32 GLN O 1 36 LYS H 2.000 . 2.200 2.026 1.907 2.166 . 0 0 "[ . 1 . 2]" 3
28 1 32 GLN O 1 36 LYS N 3.000 . 3.300 2.826 2.755 2.949 . 0 0 "[ . 1 . 2]" 3
29 1 40 GLU O 1 44 TYR H 2.000 . 2.200 2.392 2.277 2.531 0.331 14 0 "[ . 1 . 2]" 3
30 1 40 GLU O 1 44 TYR N 3.000 . 3.300 3.209 3.095 3.373 0.073 14 0 "[ . 1 . 2]" 3
31 1 41 ARG O 1 45 GLU H 2.000 . 2.200 1.958 1.883 2.057 . 0 0 "[ . 1 . 2]" 3
32 1 41 ARG O 1 45 GLU N 3.000 . 3.300 2.636 2.590 2.692 . 0 0 "[ . 1 . 2]" 3
33 1 77 ASP O 1 81 ALA H 2.000 . 2.200 1.931 1.800 2.211 0.011 5 0 "[ . 1 . 2]" 3
34 1 77 ASP O 1 81 ALA N 3.000 . 3.300 2.836 2.717 3.079 . 0 0 "[ . 1 . 2]" 3
35 1 78 LYS O 1 82 TRP H 2.000 . 2.200 2.276 2.208 2.343 0.143 13 0 "[ . 1 . 2]" 3
36 1 78 LYS O 1 82 TRP N 3.000 . 3.300 3.236 3.168 3.326 0.026 13 0 "[ . 1 . 2]" 3
37 1 79 ARG O 1 83 HIS H 2.000 . 2.200 2.244 2.058 2.315 0.115 5 0 "[ . 1 . 2]" 3
38 1 79 ARG O 1 83 HIS N 3.000 . 3.300 3.207 3.001 3.285 . 0 0 "[ . 1 . 2]" 3
39 1 80 LEU O 1 84 PHE H 2.000 . 2.200 2.122 1.922 2.240 0.040 14 0 "[ . 1 . 2]" 3
40 1 80 LEU O 1 84 PHE N 3.000 . 3.300 2.969 2.779 3.090 . 0 0 "[ . 1 . 2]" 3
41 1 81 ALA O 1 85 LYS H 2.000 . 2.200 2.307 2.206 2.614 0.414 2 0 "[ . 1 . 2]" 3
42 1 81 ALA O 1 85 LYS N 3.000 . 3.300 3.150 3.043 3.382 0.082 2 0 "[ . 1 . 2]" 3
43 1 82 TRP O 1 86 GLU H 2.000 . 2.200 2.305 1.814 2.948 0.748 14 1 "[ . 1 +. 2]" 3
44 1 82 TRP O 1 86 GLU N 3.000 . 3.300 3.184 2.719 3.662 0.362 14 0 "[ . 1 . 2]" 3
45 1 83 HIS O 1 87 PHE H 2.000 . 2.200 2.279 2.221 2.345 0.145 16 0 "[ . 1 . 2]" 3
46 1 83 HIS O 1 87 PHE N 3.000 . 3.300 3.154 3.088 3.220 . 0 0 "[ . 1 . 2]" 3
47 1 84 PHE O 1 88 CYS H 2.000 . 2.200 2.162 2.007 2.267 0.067 17 0 "[ . 1 . 2]" 3
48 1 84 PHE O 1 88 CYS N 3.000 . 3.300 3.090 2.949 3.185 . 0 0 "[ . 1 . 2]" 3
49 1 85 LYS O 1 89 TYR H 2.000 . 2.200 2.004 1.865 2.083 . 0 0 "[ . 1 . 2]" 3
50 1 85 LYS O 1 89 TYR N 3.000 . 3.300 2.795 2.668 2.898 . 0 0 "[ . 1 . 2]" 3
stop_
save_
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