NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
599624 |
2nb7   |
25965 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nb7
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 180
_Distance_constraint_stats_list.Viol_count 53
_Distance_constraint_stats_list.Viol_total 17.966
_Distance_constraint_stats_list.Viol_max 0.130
_Distance_constraint_stats_list.Viol_rms 0.0035
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0169
_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 4 MET 0.324 0.130 20 0 "[ . 1 . 2]"
1 5 GLU 0.115 0.043 20 0 "[ . 1 . 2]"
1 6 ASN 0.001 0.000 8 0 "[ . 1 . 2]"
1 7 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 SER 0.006 0.005 18 0 "[ . 1 . 2]"
1 9 ILE 0.049 0.048 19 0 "[ . 1 . 2]"
1 10 THR 0.003 0.003 18 0 "[ . 1 . 2]"
1 11 ILE 0.166 0.054 19 0 "[ . 1 . 2]"
1 12 GLU 0.358 0.054 19 0 "[ . 1 . 2]"
1 13 PHE 0.042 0.028 19 0 "[ . 1 . 2]"
1 14 SER 0.000 0.000 12 0 "[ . 1 . 2]"
1 15 SER 0.081 0.040 19 0 "[ . 1 . 2]"
1 16 LYS 0.076 0.028 17 0 "[ . 1 . 2]"
1 17 PHE 0.046 0.024 18 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 4 MET H 1 10 THR H . . 4.430 4.255 3.286 4.433 0.003 18 0 "[ . 1 . 2]" 1
2 1 9 ILE MG 1 10 THR H . . 4.060 3.422 3.215 3.660 . 0 0 "[ . 1 . 2]" 1
3 1 15 SER H 1 16 LYS H . . 4.570 2.451 2.352 2.526 . 0 0 "[ . 1 . 2]" 1
4 1 14 SER H 1 15 SER H . . 4.460 2.618 2.388 2.701 . 0 0 "[ . 1 . 2]" 1
5 1 12 GLU HA 1 15 SER H . . 4.100 3.898 3.640 4.009 . 0 0 "[ . 1 . 2]" 1
6 1 16 LYS H 1 17 PHE H . . 3.960 2.756 2.471 2.882 . 0 0 "[ . 1 . 2]" 1
7 1 13 PHE H 1 14 SER H . . 4.020 2.403 2.295 2.467 . 0 0 "[ . 1 . 2]" 1
8 1 12 GLU HA 1 14 SER H . . 5.020 4.836 4.417 4.966 . 0 0 "[ . 1 . 2]" 1
9 1 13 PHE QD 1 14 SER H . . 5.160 3.852 3.062 4.495 . 0 0 "[ . 1 . 2]" 1
10 1 6 ASN H 1 6 ASN HB3 . . 3.820 3.759 3.617 3.820 0.000 3 0 "[ . 1 . 2]" 1
11 1 5 GLU HA 1 6 ASN H . . 3.120 2.861 2.643 2.968 . 0 0 "[ . 1 . 2]" 1
12 1 4 MET HB2 1 6 ASN H . . 4.730 4.014 3.432 4.714 . 0 0 "[ . 1 . 2]" 1
13 1 6 ASN H 1 6 ASN HB2 . . 3.430 2.682 2.461 2.788 . 0 0 "[ . 1 . 2]" 1
14 1 6 ASN H 1 6 ASN HD21 . . 4.940 3.534 3.250 3.745 . 0 0 "[ . 1 . 2]" 1
15 1 9 ILE H 1 10 THR MG . . 5.500 3.620 3.565 3.709 . 0 0 "[ . 1 . 2]" 1
16 1 4 MET HA 1 5 GLU H . . 2.980 2.957 2.913 3.023 0.043 20 0 "[ . 1 . 2]" 1
17 1 5 GLU H 1 6 ASN H . . 3.640 2.705 2.609 2.840 . 0 0 "[ . 1 . 2]" 1
18 1 5 GLU H 1 5 GLU HB3 . . 4.120 4.014 3.983 4.076 . 0 0 "[ . 1 . 2]" 1
19 1 5 GLU H 1 5 GLU HB2 . . 4.120 3.621 3.355 3.699 . 0 0 "[ . 1 . 2]" 1
20 1 17 PHE H 1 17 PHE QD . . 5.500 4.216 3.511 4.482 . 0 0 "[ . 1 . 2]" 1
21 1 11 ILE HB 1 13 PHE H . . 5.500 5.490 5.447 5.511 0.011 19 0 "[ . 1 . 2]" 1
22 1 13 PHE H 1 13 PHE QD . . 5.430 4.011 2.689 4.229 . 0 0 "[ . 1 . 2]" 1
23 1 12 GLU HB2 1 13 PHE H . . 4.480 3.866 3.019 4.108 . 0 0 "[ . 1 . 2]" 1
24 1 12 GLU HB3 1 13 PHE H . . 4.480 2.997 2.799 3.918 . 0 0 "[ . 1 . 2]" 1
25 1 8 SER H 1 9 ILE H . . 2.840 2.154 1.962 2.272 . 0 0 "[ . 1 . 2]" 1
26 1 7 THR HA 1 8 SER H . . 3.010 2.662 2.453 2.879 . 0 0 "[ . 1 . 2]" 1
27 1 8 SER H 1 10 THR MG . . 3.620 2.737 2.595 2.891 . 0 0 "[ . 1 . 2]" 1
28 1 8 SER H 1 8 SER QB . . 3.340 2.945 2.611 3.295 . 0 0 "[ . 1 . 2]" 1
29 1 8 SER H 1 10 THR H . . 3.920 3.059 2.838 3.175 . 0 0 "[ . 1 . 2]" 1
30 1 8 SER H 1 11 ILE H . . 4.190 3.183 2.902 3.272 . 0 0 "[ . 1 . 2]" 1
31 1 5 GLU H 1 5 GLU HA . . 2.400 2.275 2.274 2.279 . 0 0 "[ . 1 . 2]" 1
32 1 4 MET HB2 1 5 GLU H . . 4.530 4.158 4.031 4.471 . 0 0 "[ . 1 . 2]" 1
33 1 5 GLU H 1 5 GLU QG . . 3.480 2.790 2.598 3.081 . 0 0 "[ . 1 . 2]" 1
34 1 9 ILE HA 1 11 ILE H . . 4.640 4.163 4.099 4.235 . 0 0 "[ . 1 . 2]" 1
35 1 10 THR HB 1 11 ILE H . . 4.900 3.987 3.970 4.031 . 0 0 "[ . 1 . 2]" 1
36 1 11 ILE H 1 11 ILE HG13 . . 4.340 1.966 1.939 2.042 . 0 0 "[ . 1 . 2]" 1
37 1 9 ILE HB 1 11 ILE H . . 4.750 4.727 4.680 4.798 0.048 19 0 "[ . 1 . 2]" 1
38 1 11 ILE H 1 12 GLU H . . 4.160 2.341 2.300 2.377 . 0 0 "[ . 1 . 2]" 1
39 1 6 ASN HA 1 6 ASN HD21 . . 4.460 3.824 3.193 4.114 . 0 0 "[ . 1 . 2]" 1
40 1 7 THR H 1 7 THR HB . . 3.440 3.210 2.809 3.364 . 0 0 "[ . 1 . 2]" 1
41 1 6 ASN H 1 7 THR H . . 4.450 4.388 4.370 4.434 . 0 0 "[ . 1 . 2]" 1
42 1 6 ASN HB3 1 7 THR H . . 4.030 2.034 1.947 2.448 . 0 0 "[ . 1 . 2]" 1
43 1 6 ASN HB2 1 7 THR H . . 4.000 3.468 3.280 3.826 . 0 0 "[ . 1 . 2]" 1
44 1 6 ASN HA 1 7 THR H . . 3.070 2.599 2.413 2.642 . 0 0 "[ . 1 . 2]" 1
45 1 4 MET H 1 4 MET HB2 . . 3.180 2.712 2.511 3.206 0.026 18 0 "[ . 1 . 2]" 1
46 1 4 MET H 1 5 GLU H . . 2.400 2.383 2.280 2.430 0.030 20 0 "[ . 1 . 2]" 1
47 1 11 ILE HB 1 12 GLU H . . 4.040 3.847 3.774 3.885 . 0 0 "[ . 1 . 2]" 1
48 1 9 ILE HA 1 12 GLU H . . 3.960 3.324 3.241 3.567 . 0 0 "[ . 1 . 2]" 1
49 1 12 GLU H 1 12 GLU HG2 . . 4.540 4.175 2.308 4.586 0.046 15 0 "[ . 1 . 2]" 1
50 1 11 ILE HG12 1 12 GLU H . . 5.100 3.725 3.649 3.765 . 0 0 "[ . 1 . 2]" 1
51 1 10 THR H 1 10 THR HB . . 2.930 2.495 2.452 2.574 . 0 0 "[ . 1 . 2]" 1
52 1 9 ILE H 1 10 THR H . . 3.460 2.505 2.406 2.540 . 0 0 "[ . 1 . 2]" 1
53 1 6 ASN H 1 6 ASN HD22 . . 4.940 4.850 4.650 4.940 . 19 0 "[ . 1 . 2]" 1
54 1 6 ASN HB2 1 6 ASN HD22 . . 3.700 3.463 3.436 3.548 . 0 0 "[ . 1 . 2]" 1
55 1 12 GLU H 1 12 GLU HG3 . . 4.540 4.210 3.060 4.512 . 0 0 "[ . 1 . 2]" 1
56 1 9 ILE H 1 9 ILE HG12 . . 4.330 2.481 2.087 3.642 . 0 0 "[ . 1 . 2]" 1
57 1 11 ILE HB 1 15 SER H . . 4.880 4.836 4.672 4.920 0.040 19 0 "[ . 1 . 2]" 1
58 1 11 ILE H 1 11 ILE HB . . 3.740 3.650 3.638 3.660 . 0 0 "[ . 1 . 2]" 1
59 1 5 GLU HA 1 6 ASN HB2 . . 5.420 5.215 5.098 5.401 . 0 0 "[ . 1 . 2]" 1
60 1 4 MET HA 1 5 GLU QG . . 4.170 3.408 3.202 4.134 . 0 0 "[ . 1 . 2]" 1
61 1 9 ILE H 1 9 ILE HG13 . . 4.330 3.282 2.098 3.716 . 0 0 "[ . 1 . 2]" 1
62 1 12 GLU HA 1 12 GLU HG3 . . 3.840 2.899 2.397 3.672 . 0 0 "[ . 1 . 2]" 1
63 1 16 LYS H 1 16 LYS QE . . 5.240 4.577 3.860 5.158 . 0 0 "[ . 1 . 2]" 1
64 1 16 LYS QD 1 16 LYS QE . . 2.450 2.052 2.003 2.091 . 0 0 "[ . 1 . 2]" 1
65 1 16 LYS HA 1 16 LYS QE . . 4.590 3.651 2.007 4.581 . 0 0 "[ . 1 . 2]" 1
66 1 16 LYS QE 1 16 LYS HG3 . . 3.870 2.738 2.093 3.477 . 0 0 "[ . 1 . 2]" 1
67 1 16 LYS QE 1 16 LYS HG2 . . 3.870 2.872 2.086 3.490 . 0 0 "[ . 1 . 2]" 1
68 1 10 THR HA 1 12 GLU H . . 5.500 4.441 4.395 4.483 . 0 0 "[ . 1 . 2]" 1
69 1 10 THR HA 1 14 SER H . . 5.500 4.085 3.946 4.254 . 0 0 "[ . 1 . 2]" 1
70 1 10 THR HA 1 10 THR HB . . 2.550 2.486 2.469 2.502 . 0 0 "[ . 1 . 2]" 1
71 1 4 MET H 1 10 THR HA . . 5.170 4.486 3.946 4.909 . 0 0 "[ . 1 . 2]" 1
72 1 10 THR HA 1 13 PHE H . . 5.390 3.820 3.633 3.883 . 0 0 "[ . 1 . 2]" 1
73 1 10 THR HA 1 10 THR MG . . 3.740 3.205 3.195 3.207 . 0 0 "[ . 1 . 2]" 1
74 1 9 ILE HA 1 9 ILE MD . . 3.960 2.526 2.001 3.872 . 0 0 "[ . 1 . 2]" 1
75 1 9 ILE H 1 9 ILE MD . . 4.050 3.296 3.066 3.636 . 0 0 "[ . 1 . 2]" 1
76 1 9 ILE HB 1 9 ILE MD . . 3.490 3.009 2.298 3.231 . 0 0 "[ . 1 . 2]" 1
77 1 7 THR HB 1 8 SER H . . 4.740 4.639 4.598 4.660 . 0 0 "[ . 1 . 2]" 1
78 1 8 SER QB 1 11 ILE MD . . 4.250 4.077 3.767 4.250 . 0 0 "[ . 1 . 2]" 1
79 1 9 ILE HA 1 13 PHE H . . 4.500 4.235 4.123 4.339 . 0 0 "[ . 1 . 2]" 1
80 1 6 ASN HB2 1 8 SER H . . 4.130 3.758 3.365 4.130 0.000 8 0 "[ . 1 . 2]" 1
81 1 10 THR HA 1 13 PHE HB2 . . 4.700 4.137 3.232 4.605 . 0 0 "[ . 1 . 2]" 1
82 1 13 PHE H 1 13 PHE HB2 . . 3.930 2.518 2.189 2.776 . 0 0 "[ . 1 . 2]" 1
83 1 9 ILE HG12 1 9 ILE MG . . 3.360 2.983 2.325 3.201 . 0 0 "[ . 1 . 2]" 1
84 1 9 ILE HG13 1 9 ILE MG . . 3.360 2.514 2.246 3.203 . 0 0 "[ . 1 . 2]" 1
85 1 9 ILE MD 1 9 ILE MG . . 2.400 2.049 1.938 2.133 . 0 0 "[ . 1 . 2]" 1
86 1 9 ILE HA 1 9 ILE MG . . 3.230 2.267 2.195 2.374 . 0 0 "[ . 1 . 2]" 1
87 1 9 ILE H 1 9 ILE MG . . 3.960 3.788 3.777 3.793 . 0 0 "[ . 1 . 2]" 1
88 1 11 ILE HB 1 11 ILE MD . . 2.910 2.133 2.029 2.245 . 0 0 "[ . 1 . 2]" 1
89 1 11 ILE HA 1 11 ILE MD . . 3.910 3.669 3.609 3.830 . 0 0 "[ . 1 . 2]" 1
90 1 11 ILE H 1 11 ILE MD . . 3.930 3.587 3.554 3.668 . 0 0 "[ . 1 . 2]" 1
91 1 7 THR MG 1 11 ILE MD . . 5.500 5.017 4.768 5.490 . 0 0 "[ . 1 . 2]" 1
92 1 10 THR MG 1 11 ILE MD . . 5.500 4.604 4.556 4.701 . 0 0 "[ . 1 . 2]" 1
93 1 11 ILE MD 1 12 GLU H . . 3.650 2.637 2.472 2.907 . 0 0 "[ . 1 . 2]" 1
94 1 11 ILE MD 1 12 GLU HB2 . . 4.300 2.882 2.551 3.648 . 0 0 "[ . 1 . 2]" 1
95 1 11 ILE MD 1 12 GLU HB3 . . 4.300 3.789 2.323 4.287 . 0 0 "[ . 1 . 2]" 1
96 1 12 GLU HA 1 13 PHE H . . 3.540 3.500 3.485 3.515 . 0 0 "[ . 1 . 2]" 1
97 1 5 GLU HA 1 5 GLU QG . . 3.760 2.732 2.218 3.173 . 0 0 "[ . 1 . 2]" 1
98 1 11 ILE HA 1 13 PHE H . . 4.710 4.099 4.045 4.221 . 0 0 "[ . 1 . 2]" 1
99 1 11 ILE HA 1 14 SER H . . 4.010 3.380 3.207 3.466 . 0 0 "[ . 1 . 2]" 1
100 1 11 ILE HA 1 15 SER H . . 3.960 3.756 3.674 3.896 . 0 0 "[ . 1 . 2]" 1
101 1 16 LYS H 1 16 LYS QD . . 4.570 4.308 3.723 4.569 . 0 0 "[ . 1 . 2]" 1
102 1 16 LYS HA 1 16 LYS QD . . 3.980 3.184 2.158 4.008 0.028 17 0 "[ . 1 . 2]" 1
103 1 5 GLU HB3 1 6 ASN H . . 4.520 4.483 4.354 4.519 . 0 0 "[ . 1 . 2]" 1
104 1 7 THR HA 1 7 THR HB . . 2.550 2.429 2.382 2.490 . 0 0 "[ . 1 . 2]" 1
105 1 6 ASN HB3 1 8 SER H . . 3.790 3.127 2.584 3.790 0.000 17 0 "[ . 1 . 2]" 1
106 1 8 SER HA 1 11 ILE H . . 5.350 4.146 3.906 4.251 . 0 0 "[ . 1 . 2]" 1
107 1 11 ILE HA 1 11 ILE MG . . 3.050 2.268 2.208 2.324 . 0 0 "[ . 1 . 2]" 1
108 1 8 SER H 1 11 ILE MG . . 3.330 3.305 3.180 3.335 0.005 18 0 "[ . 1 . 2]" 1
109 1 11 ILE H 1 11 ILE MG . . 3.840 2.455 2.353 2.558 . 0 0 "[ . 1 . 2]" 1
110 1 11 ILE HG13 1 11 ILE MG . . 3.010 2.705 2.665 2.838 . 0 0 "[ . 1 . 2]" 1
111 1 12 GLU HA 1 12 GLU HG2 . . 3.840 3.371 2.478 3.837 . 0 0 "[ . 1 . 2]" 1
112 1 11 ILE HG12 1 11 ILE MG . . 3.010 2.156 2.059 2.200 . 0 0 "[ . 1 . 2]" 1
113 1 11 ILE H 1 11 ILE HG12 . . 4.340 3.146 2.903 3.216 . 0 0 "[ . 1 . 2]" 1
114 1 11 ILE HG13 1 12 GLU H . . 5.100 2.013 1.934 2.053 . 0 0 "[ . 1 . 2]" 1
115 1 5 GLU HB2 1 6 ASN H . . 4.520 4.147 4.028 4.335 . 0 0 "[ . 1 . 2]" 1
116 1 16 LYS H 1 16 LYS HG3 . . 4.970 3.840 2.651 4.487 . 0 0 "[ . 1 . 2]" 1
117 1 7 THR MG 1 8 SER QB . . 3.740 3.607 3.420 3.740 . 0 0 "[ . 1 . 2]" 1
118 1 10 THR H 1 10 THR MG . . 3.700 2.158 2.073 2.260 . 0 0 "[ . 1 . 2]" 1
119 1 10 THR MG 1 11 ILE H . . 3.980 2.226 1.975 2.309 . 0 0 "[ . 1 . 2]" 1
120 1 6 ASN HB3 1 7 THR HB . . 5.210 5.111 5.013 5.207 . 0 0 "[ . 1 . 2]" 1
121 1 16 LYS H 1 16 LYS HG2 . . 4.970 3.892 2.218 4.634 . 0 0 "[ . 1 . 2]" 1
122 1 10 THR MG 1 11 ILE MG . . 2.880 2.145 2.035 2.276 . 0 0 "[ . 1 . 2]" 1
123 1 7 THR HA 1 7 THR MG . . 3.470 3.192 3.182 3.202 . 0 0 "[ . 1 . 2]" 1
124 1 7 THR HA 1 10 THR MG . . 3.640 2.736 2.582 2.921 . 0 0 "[ . 1 . 2]" 1
125 1 7 THR H 1 7 THR MG . . 3.540 2.145 1.930 2.325 . 0 0 "[ . 1 . 2]" 1
126 1 13 PHE HA 1 15 SER H . . 4.250 4.034 3.941 4.278 0.028 19 0 "[ . 1 . 2]" 1
127 1 13 PHE HA 1 13 PHE QD . . 4.160 2.733 2.168 3.124 . 0 0 "[ . 1 . 2]" 1
128 1 4 MET H 1 9 ILE HB . . 5.500 4.945 2.216 5.500 . 15 0 "[ . 1 . 2]" 1
129 1 9 ILE H 1 9 ILE HB . . 2.810 2.586 2.507 2.624 . 0 0 "[ . 1 . 2]" 1
130 1 9 ILE HB 1 10 THR H . . 2.600 2.383 2.311 2.600 . 0 0 "[ . 1 . 2]" 1
131 1 17 PHE HA 1 17 PHE QD . . 3.850 2.569 2.071 2.987 . 0 0 "[ . 1 . 2]" 1
132 1 14 SER H 1 14 SER HB2 . . 4.190 2.541 2.157 2.963 . 0 0 "[ . 1 . 2]" 1
133 1 10 THR HA 1 13 PHE HB3 . . 4.700 3.764 3.064 4.698 . 0 0 "[ . 1 . 2]" 1
134 1 13 PHE H 1 13 PHE HB3 . . 3.930 2.756 2.440 3.480 . 0 0 "[ . 1 . 2]" 1
135 1 14 SER H 1 14 SER HB3 . . 4.190 2.688 2.193 3.566 . 0 0 "[ . 1 . 2]" 1
136 1 6 ASN HA 1 6 ASN HD22 . . 4.460 4.218 3.836 4.433 . 0 0 "[ . 1 . 2]" 1
137 1 4 MET H 1 4 MET QG . . 3.960 3.425 2.708 4.090 0.130 20 0 "[ . 1 . 2]" 1
138 1 5 GLU H 1 5 GLU QB . . 3.470 3.368 3.207 3.416 . 0 0 "[ . 1 . 2]" 1
139 1 6 ASN H 1 6 ASN QD . . 4.250 3.450 3.203 3.637 . 0 0 "[ . 1 . 2]" 1
140 1 6 ASN HA 1 6 ASN QD . . 3.790 3.550 3.044 3.789 . 0 0 "[ . 1 . 2]" 1
141 1 6 ASN HB2 1 6 ASN QD . . 3.120 2.167 2.101 2.365 . 0 0 "[ . 1 . 2]" 1
142 1 6 ASN HB3 1 6 ASN QD . . 3.440 3.224 3.147 3.335 . 0 0 "[ . 1 . 2]" 1
143 1 9 ILE H 1 9 ILE QG . . 3.800 2.146 2.074 2.279 . 0 0 "[ . 1 . 2]" 1
144 1 9 ILE HA 1 12 GLU QB . . 3.860 2.451 2.295 3.661 . 0 0 "[ . 1 . 2]" 1
145 1 9 ILE QG 1 9 ILE MG . . 2.620 2.253 2.204 2.324 . 0 0 "[ . 1 . 2]" 1
146 1 9 ILE QG 1 10 THR H . . 5.340 3.791 3.712 3.939 . 0 0 "[ . 1 . 2]" 1
147 1 10 THR HA 1 13 PHE QB . . 4.110 3.380 2.971 3.599 . 0 0 "[ . 1 . 2]" 1
148 1 10 THR MG 1 14 SER QB . . 4.370 4.268 4.135 4.370 0.000 12 0 "[ . 1 . 2]" 1
149 1 11 ILE H 1 11 ILE QG . . 3.780 1.947 1.920 2.017 . 0 0 "[ . 1 . 2]" 1
150 1 11 ILE HA 1 11 ILE QG . . 3.700 3.374 3.332 3.387 . 0 0 "[ . 1 . 2]" 1
151 1 11 ILE HA 1 12 GLU QB . . 5.340 5.202 5.173 5.394 0.054 19 0 "[ . 1 . 2]" 1
152 1 11 ILE HA 1 14 SER QB . . 3.180 2.462 2.288 2.646 . 0 0 "[ . 1 . 2]" 1
153 1 11 ILE HB 1 14 SER QB . . 4.940 4.466 4.285 4.736 . 0 0 "[ . 1 . 2]" 1
154 1 11 ILE HB 1 15 SER QB . . 5.340 3.903 3.586 4.456 . 0 0 "[ . 1 . 2]" 1
155 1 11 ILE QG 1 11 ILE MG . . 2.440 2.075 2.013 2.105 . 0 0 "[ . 1 . 2]" 1
156 1 11 ILE MG 1 14 SER QB . . 4.380 3.929 3.722 4.108 . 0 0 "[ . 1 . 2]" 1
157 1 11 ILE QG 1 12 GLU H . . 4.260 2.005 1.927 2.044 . 0 0 "[ . 1 . 2]" 1
158 1 11 ILE MD 1 12 GLU QB . . 3.620 2.745 2.298 3.400 . 0 0 "[ . 1 . 2]" 1
159 1 12 GLU H 1 12 GLU QB . . 3.370 2.215 2.104 2.429 . 0 0 "[ . 1 . 2]" 1
160 1 12 GLU H 1 12 GLU QG . . 3.950 3.676 2.275 3.965 0.015 16 0 "[ . 1 . 2]" 1
161 1 12 GLU HA 1 15 SER QB . . 3.670 3.182 2.919 3.681 0.011 19 0 "[ . 1 . 2]" 1
162 1 12 GLU QB 1 12 GLU QG . . 2.300 2.050 1.997 2.086 . 0 0 "[ . 1 . 2]" 1
163 1 12 GLU QB 1 13 PHE H . . 3.770 2.836 2.751 3.533 . 0 0 "[ . 1 . 2]" 1
164 1 13 PHE H 1 13 PHE QB . . 3.440 2.283 2.167 2.324 . 0 0 "[ . 1 . 2]" 1
165 1 13 PHE H 1 14 SER QB . . 5.340 4.144 4.070 4.229 . 0 0 "[ . 1 . 2]" 1
166 1 13 PHE HA 1 16 LYS QB . . 4.760 2.711 2.432 3.782 . 0 0 "[ . 1 . 2]" 1
167 1 13 PHE HA 1 16 LYS QG . . 4.520 4.046 1.985 4.520 . 0 0 "[ . 1 . 2]" 1
168 1 13 PHE QB 1 14 SER H . . 4.150 2.495 2.404 2.743 . 0 0 "[ . 1 . 2]" 1
169 1 13 PHE QB 1 14 SER HA . . 4.910 3.967 3.773 4.147 . 0 0 "[ . 1 . 2]" 1
170 1 14 SER H 1 14 SER QB . . 3.440 2.217 2.137 2.309 . 0 0 "[ . 1 . 2]" 1
171 1 14 SER QB 1 15 SER H . . 4.370 2.912 2.763 3.039 . 0 0 "[ . 1 . 2]" 1
172 1 16 LYS H 1 16 LYS QB . . 3.390 2.252 2.185 2.461 . 0 0 "[ . 1 . 2]" 1
173 1 16 LYS H 1 17 PHE QB . . 5.340 4.855 4.310 5.118 . 0 0 "[ . 1 . 2]" 1
174 1 16 LYS HA 1 16 LYS QG . . 3.690 2.520 2.125 3.368 . 0 0 "[ . 1 . 2]" 1
175 1 16 LYS HA 1 17 PHE QB . . 4.960 4.775 4.095 4.984 0.024 18 0 "[ . 1 . 2]" 1
176 1 16 LYS QB 1 16 LYS QG . . 2.360 2.038 2.015 2.081 . 0 0 "[ . 1 . 2]" 1
177 1 16 LYS QB 1 16 LYS QD . . 2.390 2.192 1.917 2.389 . 0 0 "[ . 1 . 2]" 1
178 1 16 LYS QB 1 16 LYS QE . . 3.100 2.491 2.107 3.086 . 0 0 "[ . 1 . 2]" 1
179 1 16 LYS QB 1 17 PHE QB . . 4.840 3.601 3.202 4.598 . 0 0 "[ . 1 . 2]" 1
180 1 16 LYS QE 1 16 LYS QG . . 3.370 2.252 2.062 2.782 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 24
_Distance_constraint_stats_list.Viol_total 1.851
_Distance_constraint_stats_list.Viol_max 0.027
_Distance_constraint_stats_list.Viol_rms 0.0033
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0008
_Distance_constraint_stats_list.Viol_average_violations_only 0.0039
_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 8 SER 0.051 0.027 19 0 "[ . 1 . 2]"
1 9 ILE 0.018 0.015 19 0 "[ . 1 . 2]"
1 10 THR 0.014 0.013 19 0 "[ . 1 . 2]"
1 11 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 GLU 0.060 0.027 19 0 "[ . 1 . 2]"
1 13 PHE 0.019 0.015 19 0 "[ . 1 . 2]"
1 14 SER 0.014 0.013 19 0 "[ . 1 . 2]"
1 15 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 LYS 0.009 0.008 19 0 "[ . 1 . 2]"
1 17 PHE 0.001 0.001 19 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 8 SER O 1 12 GLU H . . 2.300 2.301 2.282 2.327 0.027 19 0 "[ . 1 . 2]" 2
2 1 9 ILE O 1 13 PHE H . . 2.300 2.229 2.100 2.315 0.015 19 0 "[ . 1 . 2]" 2
3 1 10 THR O 1 14 SER H . . 2.300 2.286 2.249 2.313 0.013 19 0 "[ . 1 . 2]" 2
4 1 11 ILE O 1 15 SER H . . 2.300 2.081 1.944 2.163 . 0 0 "[ . 1 . 2]" 2
5 1 12 GLU O 1 16 LYS H . . 2.300 2.278 2.223 2.308 0.008 19 0 "[ . 1 . 2]" 2
6 1 13 PHE O 1 17 PHE H . . 2.300 2.048 1.837 2.301 0.001 19 0 "[ . 1 . 2]" 2
stop_
save_
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