NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
473981 |
2ktn   |
16709 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ktn
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 142
_Distance_constraint_stats_list.Viol_count 1043
_Distance_constraint_stats_list.Viol_total 44500.320
_Distance_constraint_stats_list.Viol_max 13.404
_Distance_constraint_stats_list.Viol_rms 1.9688
_Distance_constraint_stats_list.Viol_average_all_restraints 0.7835
_Distance_constraint_stats_list.Viol_average_violations_only 2.1333
_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 211.151 13.404 15 20 [*****-********+*****]
1 4 LEU 18.915 1.391 12 20 [*****-*****+********]
1 7 CYS 0.006 0.006 13 0 "[ . 1 . 2]"
1 8 ALA 618.533 10.530 2 20 [*+-*****************]
1 9 ILE 490.334 13.131 20 20 [-******************+]
1 10 LEU 6.591 0.274 15 0 "[ . 1 . 2]"
1 11 DAL 20.070 2.081 4 4 "[- +. 1** . 2]"
1 12 LYS 277.039 5.478 1 20 [+********-**********]
1 13 PRO 292.426 8.035 16 20 [***************+***-]
1 14 LEU 91.905 7.215 11 20 [**********+-********]
1 15 GLY 184.277 10.530 2 20 [*+*********-********]
1 16 ASN 0.362 0.152 8 0 "[ . 1 . 2]"
1 17 ASN 75.297 7.011 18 18 "[************-*.**+ *]"
1 18 GLY 587.438 13.404 15 20 [**************+****-]
1 19 TYR 525.127 13.131 20 20 [**-****************+]
1 20 LEU 0.377 0.176 12 0 "[ . 1 . 2]"
1 21 CYS 70.597 3.319 17 20 [*********-******+***]
1 23 VAL 77.455 7.048 20 17 "[ ** ******- *******+]"
1 25 LYS 254.561 5.178 8 20 [*******+***********-]
1 26 GLU 1.869 0.128 20 0 "[ . 1 . 2]"
1 27 CYS 4.786 0.157 14 0 "[ . 1 . 2]"
1 28 MET 38.139 1.768 20 20 [***-***************+]
1 29 PRO 30.260 1.131 1 20 [+**-****************]
1 30 SER 340.099 5.178 8 20 [***-***+************]
1 31 CYS 90.074 1.768 20 20 [*******************+]
1 32 ASN 120.920 3.748 8 20 [***-***+************]
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 28 MET QB 1 31 CYS HB2 . . 3.800 3.858 3.846 3.888 0.088 9 0 "[ . 1 . 2]" 1
2 1 25 LYS HA 1 31 CYS HB2 . . 3.900 2.698 2.655 2.709 . 0 0 "[ . 1 . 2]" 1
3 1 25 LYS HA 1 31 CYS HB3 . . 3.800 3.913 3.890 3.926 0.126 18 0 "[ . 1 . 2]" 1
4 1 7 CYS HA 1 9 ILE H . . 4.000 3.713 3.615 4.006 0.006 13 0 "[ . 1 . 2]" 1
5 1 13 PRO HA 1 14 LEU H . . 3.110 2.477 2.231 2.730 . 0 0 "[ . 1 . 2]" 1
6 1 9 ILE H 1 9 ILE HG12 . . 3.360 3.216 2.382 3.374 0.014 17 0 "[ . 1 . 2]" 1
7 1 25 LYS H 1 31 CYS HB3 . . 3.580 2.473 2.452 2.498 . 0 0 "[ . 1 . 2]" 1
8 1 31 CYS H 1 31 CYS HB3 . . 3.860 3.235 3.211 3.274 . 0 0 "[ . 1 . 2]" 1
9 1 14 LEU HA 1 15 GLY H . . 3.100 2.686 2.286 2.797 . 0 0 "[ . 1 . 2]" 1
10 1 14 LEU HA 1 14 LEU HB2 . . 2.970 2.556 2.280 2.818 . 0 0 "[ . 1 . 2]" 1
11 1 13 PRO HD2 1 13 PRO QG . . 2.730 2.184 2.183 2.185 . 0 0 "[ . 1 . 2]" 1
12 1 13 PRO QB 1 13 PRO HD2 . . 3.780 3.521 3.520 3.521 . 0 0 "[ . 1 . 2]" 1
13 1 29 PRO QB 1 29 PRO QD . . 3.360 2.766 2.766 2.767 . 0 0 "[ . 1 . 2]" 1
14 1 29 PRO QD 1 30 SER H . . 3.590 2.708 2.693 2.730 . 0 0 "[ . 1 . 2]" 1
15 1 26 GLU H 1 28 MET H . . 4.010 3.669 3.652 3.676 . 0 0 "[ . 1 . 2]" 1
16 1 27 CYS H 1 28 MET H . . 2.540 1.809 1.799 1.816 . 0 0 "[ . 1 . 2]" 1
17 1 8 ALA HA 1 9 ILE H . . 3.310 3.284 3.235 3.341 0.031 12 0 "[ . 1 . 2]" 1
18 1 8 ALA MB 1 9 ILE H . . 3.320 3.276 3.193 3.336 0.016 10 0 "[ . 1 . 2]" 1
19 1 8 ALA H 1 8 ALA MB . . 2.740 2.205 2.031 2.609 . 0 0 "[ . 1 . 2]" 1
20 1 15 GLY QA 1 16 ASN H . . 3.380 2.502 2.110 2.916 . 0 0 "[ . 1 . 2]" 1
21 1 4 LEU HA 1 4 LEU HB3 . . 3.050 2.620 2.521 2.660 . 0 0 "[ . 1 . 2]" 1
22 1 9 ILE HA 1 9 ILE HG12 . . 3.770 2.468 2.286 2.743 . 0 0 "[ . 1 . 2]" 1
23 1 9 ILE HA 1 10 LEU H . . 3.420 3.551 3.502 3.557 0.137 19 0 "[ . 1 . 2]" 1
24 1 4 LEU H 1 4 LEU HG . . 3.780 3.397 2.764 3.756 . 0 0 "[ . 1 . 2]" 1
25 1 2 ILE H 1 2 ILE HG13 . . 4.430 3.145 1.898 3.861 . 0 0 "[ . 1 . 2]" 1
26 1 29 PRO QB 1 30 SER H . . 3.390 3.504 3.484 3.532 0.142 1 0 "[ . 1 . 2]" 1
27 1 25 LYS H 1 26 GLU H . . 3.190 3.090 3.076 3.102 . 0 0 "[ . 1 . 2]" 1
28 1 10 LEU H 1 10 LEU HB2 . . 2.700 2.413 2.251 2.562 . 0 0 "[ . 1 . 2]" 1
29 1 9 ILE H 1 10 LEU H . . 2.650 2.308 2.288 2.365 . 0 0 "[ . 1 . 2]" 1
30 1 8 ALA H 1 9 ILE H . . 2.940 2.563 1.799 2.683 . 0 0 "[ . 1 . 2]" 1
31 1 18 GLY QA 1 19 TYR H . . 3.220 2.636 2.246 2.915 . 0 0 "[ . 1 . 2]" 1
32 1 25 LYS HB2 1 26 GLU H . . 3.870 3.203 3.190 3.219 . 0 0 "[ . 1 . 2]" 1
33 1 25 LYS H 1 25 LYS HB2 . . 2.860 2.238 2.229 2.245 . 0 0 "[ . 1 . 2]" 1
34 1 23 VAL H 1 23 VAL HB . . 3.080 2.875 2.830 3.001 . 0 0 "[ . 1 . 2]" 1
35 1 30 SER H 1 30 SER QB . . 3.200 2.255 2.199 2.283 . 0 0 "[ . 1 . 2]" 1
36 1 30 SER QB 1 31 CYS H . . 4.230 3.780 3.760 3.912 . 0 0 "[ . 1 . 2]" 1
37 1 27 CYS QB 1 28 MET H . . 3.090 3.125 3.109 3.151 0.061 20 0 "[ . 1 . 2]" 1
38 1 27 CYS H 1 27 CYS QB . . 2.890 2.535 2.517 2.584 . 0 0 "[ . 1 . 2]" 1
39 1 30 SER HA 1 31 CYS H . . 3.550 2.961 2.946 3.149 . 0 0 "[ . 1 . 2]" 1
40 1 17 ASN QB 1 17 ASN HD21 . . 3.260 2.234 2.089 2.893 . 0 0 "[ . 1 . 2]" 1
41 1 17 ASN QB 1 17 ASN HD22 . . 3.800 3.245 3.213 3.512 . 0 0 "[ . 1 . 2]" 1
42 1 11 DAL HA 1 12 LYS H . . 2.930 2.453 2.140 3.023 0.093 10 0 "[ . 1 . 2]" 1
43 1 21 CYS HA 1 21 CYS QB . . 2.760 2.538 2.520 2.540 . 0 0 "[ . 1 . 2]" 1
44 1 18 GLY H 1 19 TYR H . . 2.920 2.453 1.797 2.977 0.057 16 0 "[ . 1 . 2]" 1
45 1 10 LEU H 1 11 DAL H . . 3.110 2.746 2.595 3.112 0.002 4 0 "[ . 1 . 2]" 1
46 1 10 LEU H 1 10 LEU HB3 . . 3.270 2.865 2.698 3.124 . 0 0 "[ . 1 . 2]" 1
47 1 28 MET HA 1 29 PRO QD . . 2.760 1.860 1.858 1.862 . 0 0 "[ . 1 . 2]" 1
48 1 27 CYS QB 1 28 MET HA . . 5.500 4.260 4.257 4.268 . 0 0 "[ . 1 . 2]" 1
49 1 28 MET HA 1 30 SER H . . 5.500 3.480 3.452 3.485 . 0 0 "[ . 1 . 2]" 1
50 1 16 ASN HB3 1 16 ASN HD22 . . 4.040 3.948 3.691 4.086 0.046 8 0 "[ . 1 . 2]" 1
51 1 16 ASN H 1 16 ASN HB3 . . 3.030 2.869 2.283 3.182 0.152 8 0 "[ . 1 . 2]" 1
52 1 16 ASN HB3 1 16 ASN HD21 . . 3.610 3.259 2.730 3.531 . 0 0 "[ . 1 . 2]" 1
53 1 20 LEU HA 1 21 CYS H . . 2.930 2.503 2.147 2.940 0.010 12 0 "[ . 1 . 2]" 1
54 1 17 ASN H 1 17 ASN HA . . 2.770 2.631 2.276 2.882 0.112 7 0 "[ . 1 . 2]" 1
55 1 29 PRO QG 1 30 SER H . . 3.350 2.833 2.799 2.887 . 0 0 "[ . 1 . 2]" 1
56 1 19 TYR HA 1 20 LEU H . . 2.890 2.695 2.647 2.807 . 0 0 "[ . 1 . 2]" 1
57 1 13 PRO QB 1 14 LEU H . . 3.710 2.407 1.878 2.968 . 0 0 "[ . 1 . 2]" 1
58 1 23 VAL H 1 23 VAL QG . . 3.210 2.624 2.467 2.811 . 0 0 "[ . 1 . 2]" 1
59 1 26 GLU HA 1 26 GLU QG . . 2.610 2.649 2.637 2.652 0.042 8 0 "[ . 1 . 2]" 1
60 1 26 GLU HA 1 27 CYS H . . 4.230 3.556 3.555 3.557 . 0 0 "[ . 1 . 2]" 1
61 1 26 GLU H 1 26 GLU QG . . 2.700 1.832 1.821 1.893 . 0 0 "[ . 1 . 2]" 1
62 1 26 GLU QG 1 27 CYS H . . 3.410 3.464 3.456 3.538 0.128 20 0 "[ . 1 . 2]" 1
63 1 9 ILE HB 1 10 LEU H . . 3.720 2.484 2.424 2.831 . 0 0 "[ . 1 . 2]" 1
64 1 9 ILE H 1 9 ILE HB . . 3.120 2.562 2.429 2.609 . 0 0 "[ . 1 . 2]" 1
65 1 2 ILE H 1 2 ILE HG12 . . 3.600 2.788 1.926 3.601 0.001 7 0 "[ . 1 . 2]" 1
66 1 10 LEU HA 1 10 LEU HB2 . . 2.750 2.660 2.570 2.794 0.044 14 0 "[ . 1 . 2]" 1
67 1 10 LEU HA 1 10 LEU HB3 . . 3.040 2.964 2.885 2.999 . 0 0 "[ . 1 . 2]" 1
68 1 10 LEU HA 1 11 DAL H . . 2.800 2.990 2.802 3.074 0.274 15 0 "[ . 1 . 2]" 1
69 1 21 CYS H 1 21 CYS QB . . 2.400 2.157 2.115 2.200 . 0 0 "[ . 1 . 2]" 1
70 1 25 LYS HA 1 28 MET H . . 3.370 3.464 3.446 3.476 0.106 14 0 "[ . 1 . 2]" 1
71 1 25 LYS HA 1 26 GLU H . . 3.770 3.513 3.511 3.516 . 0 0 "[ . 1 . 2]" 1
72 1 25 LYS HA 1 27 CYS H . . 4.200 4.350 4.340 4.357 0.157 14 0 "[ . 1 . 2]" 1
73 1 25 LYS HA 1 25 LYS HB3 . . 2.880 2.827 2.823 2.834 . 0 0 "[ . 1 . 2]" 1
74 1 12 LYS HA 1 12 LYS QG . . 3.570 3.321 3.317 3.335 . 0 0 "[ . 1 . 2]" 1
75 1 26 GLU H 1 27 CYS H . . 3.170 2.901 2.898 2.910 . 0 0 "[ . 1 . 2]" 1
76 1 9 ILE H 1 11 DAL HA . . 4.850 5.368 5.036 6.931 2.081 4 4 "[- +. 1** . 2]" 1
77 1 11 DAL H 1 11 DAL HA . . 2.900 2.369 2.266 2.809 . 0 0 "[ . 1 . 2]" 1
78 1 7 CYS QB 1 8 ALA H . . 4.090 2.658 2.008 3.913 . 0 0 "[ . 1 . 2]" 1
79 1 7 CYS H 1 7 CYS QB . . 2.900 2.368 2.169 2.456 . 0 0 "[ . 1 . 2]" 1
80 1 31 CYS H 1 31 CYS HB2 . . 2.790 2.212 2.115 2.230 . 0 0 "[ . 1 . 2]" 1
81 1 13 PRO QB 1 13 PRO HD3 . . 2.760 2.892 2.892 2.893 0.133 11 0 "[ . 1 . 2]" 1
82 1 30 SER H 1 31 CYS H . . 2.930 2.971 2.747 2.991 0.061 8 0 "[ . 1 . 2]" 1
83 1 14 LEU HB3 1 15 GLY H . . 3.690 3.001 1.982 3.694 0.004 7 0 "[ . 1 . 2]" 1
84 1 14 LEU H 1 14 LEU HB3 . . 3.070 2.978 2.670 3.206 0.136 20 0 "[ . 1 . 2]" 1
85 1 23 VAL H 1 23 VAL HA . . 3.050 2.942 2.919 2.946 . 0 0 "[ . 1 . 2]" 1
86 1 25 LYS H 1 25 LYS QG . . 3.120 3.173 3.082 3.219 0.099 20 0 "[ . 1 . 2]" 1
87 1 25 LYS QG 1 31 CYS H . . 4.120 3.269 3.222 3.402 . 0 0 "[ . 1 . 2]" 1
88 1 16 ASN HB2 1 16 ASN HD22 . . 3.560 3.474 3.434 3.540 . 0 0 "[ . 1 . 2]" 1
89 1 16 ASN HB2 1 16 ASN HD21 . . 3.280 2.218 2.114 2.384 . 0 0 "[ . 1 . 2]" 1
90 1 16 ASN HA 1 17 ASN H . . 3.060 2.665 2.152 3.059 . 0 0 "[ . 1 . 2]" 1
91 1 29 PRO HA 1 29 PRO QG . . 3.150 3.503 3.502 3.504 0.354 14 0 "[ . 1 . 2]" 1
92 1 29 PRO HA 1 30 SER H . . 4.120 3.427 3.414 3.435 . 0 0 "[ . 1 . 2]" 1
93 1 25 LYS HA 1 31 CYS H . . 3.620 3.689 3.527 3.712 0.092 4 0 "[ . 1 . 2]" 1
94 1 4 LEU H 1 4 LEU MD2 . . 4.540 4.033 3.686 4.224 . 0 0 "[ . 1 . 2]" 1
95 1 2 ILE HA 1 4 LEU H . . 4.500 3.359 3.086 3.945 . 0 0 "[ . 1 . 2]" 1
96 1 31 CYS HA 1 31 CYS HB3 . . 2.980 2.850 2.829 2.860 . 0 0 "[ . 1 . 2]" 1
97 1 31 CYS HA 1 32 ASN H . . 2.780 2.258 2.139 2.796 0.016 4 0 "[ . 1 . 2]" 1
98 1 31 CYS HA 1 31 CYS HB2 . . 2.990 2.853 2.842 2.872 . 0 0 "[ . 1 . 2]" 1
99 1 4 LEU H 1 4 LEU HB2 . . 2.950 2.424 2.301 2.609 . 0 0 "[ . 1 . 2]" 1
100 1 14 LEU HB2 1 15 GLY H . . 3.390 2.700 1.871 3.545 0.155 19 0 "[ . 1 . 2]" 1
101 1 2 ILE H 1 2 ILE HB . . 3.570 3.349 2.558 3.607 0.037 20 0 "[ . 1 . 2]" 1
102 1 9 ILE MG 1 10 LEU H . . 3.440 3.428 3.368 3.469 0.029 16 0 "[ . 1 . 2]" 1
103 1 9 ILE H 1 9 ILE MG . . 3.420 3.807 3.752 3.824 0.404 19 0 "[ . 1 . 2]" 1
104 1 25 LYS QD 1 31 CYS H . . 3.500 4.080 3.889 4.184 0.684 18 13 "[ * .******** ** + -]" 1
105 1 25 LYS H 1 25 LYS HB3 . . 3.690 3.510 3.499 3.517 . 0 0 "[ . 1 . 2]" 1
106 1 25 LYS H 1 26 GLU QG . . 4.540 4.068 4.052 4.163 . 0 0 "[ . 1 . 2]" 1
107 1 26 GLU H 1 26 GLU QB . . 3.210 2.786 2.764 2.790 . 0 0 "[ . 1 . 2]" 1
108 1 26 GLU QB 1 27 CYS H . . 3.750 2.403 2.393 2.407 . 0 0 "[ . 1 . 2]" 1
109 1 20 LEU H 1 20 LEU QB . . 2.720 2.423 2.129 2.896 0.176 12 0 "[ . 1 . 2]" 1
110 1 17 ASN H 1 17 ASN QB . . 3.120 2.629 2.137 3.050 . 0 0 "[ . 1 . 2]" 1
111 1 9 ILE H 1 9 ILE HG13 . . 3.320 2.650 2.453 3.370 0.050 1 0 "[ . 1 . 2]" 1
112 1 2 ILE H 1 2 ILE MG . . 4.420 2.656 1.865 3.774 . 0 0 "[ . 1 . 2]" 1
113 1 8 ALA MB 1 19 TYR QR . . 5.000 8.067 4.954 11.923 6.923 20 15 "[**- ****** ***** +]" 1
114 1 9 ILE MD 1 19 TYR QR . . 5.000 11.114 5.440 14.558 9.558 9 19 "[-*******+********* *]" 1
115 1 25 LYS H 1 31 CYS H . . 3.000 4.097 3.931 4.121 1.121 4 20 [-**+****************] 1
116 1 25 LYS H 1 31 CYS HA . . 3.500 4.312 4.290 4.327 0.827 4 20 [***+***************-] 1
117 1 2 ILE H 1 4 LEU QD . . 3.500 4.446 4.065 4.891 1.391 12 20 [*****-*****+********] 1
118 1 9 ILE HA 1 11 DAL H . . 3.500 3.786 3.509 3.845 0.345 19 0 "[ . 1 . 2]" 1
119 1 13 PRO QB 1 18 GLY H . . 3.500 7.678 4.202 10.521 7.021 18 20 [**************-**+**] 1
120 1 25 LYS QD 1 30 SER H . . 3.500 6.003 4.875 6.623 3.123 10 20 [-********+**********] 1
121 1 14 LEU H 1 18 GLY QA . . 3.500 7.272 3.645 10.715 7.215 11 19 "[***** ****+**-******]" 1
122 1 9 ILE HA 1 19 TYR H . . 3.500 12.612 7.892 16.631 13.131 20 20 [************-******+] 1
123 1 30 SER H 1 32 ASN H . . 3.500 6.726 5.245 7.205 3.705 2 20 [*+*-****************] 1
124 1 12 LYS QG 1 21 CYS QB . . 3.500 4.954 2.712 6.038 2.538 15 18 "[ ** *****-****+*****]" 1
125 1 13 PRO QB 1 17 ASN QB . . 3.500 7.241 3.345 10.511 7.011 18 18 "[************-*.**+ *]" 1
126 1 30 SER QB 1 32 ASN QB . . 3.500 6.319 5.556 7.248 3.748 8 20 [*******+**********-*] 1
127 1 29 PRO QB 1 30 SER QB . . 3.500 4.546 4.503 4.631 1.131 1 20 [+**-****************] 1
128 1 25 LYS QE 1 30 SER QB . . 3.500 8.042 7.693 8.678 5.178 8 20 [*******+*********-**] 1
129 1 9 ILE HA 1 19 TYR QB . . 3.500 11.447 5.636 15.221 11.721 20 20 [******************-+] 1
130 1 13 PRO QB 1 18 GLY QA . . 3.500 6.944 3.240 10.749 7.249 16 18 "[***** *********+ **-]" 1
131 1 28 MET QB 1 31 CYS HA . . 3.000 4.719 4.592 4.768 1.768 20 20 [***-***************+] 1
132 1 13 PRO QG 1 18 GLY QA . . 3.500 6.596 3.328 11.535 8.035 16 16 "[* *********** .+ **-]" 1
133 1 8 ALA HA 1 12 LYS QB . . 3.500 7.113 4.640 8.258 4.758 1 20 [+*********-*********] 1
134 1 14 LEU HG 1 15 GLY QA . . 3.500 4.194 3.217 5.443 1.943 14 11 "[ * *** ** - +* * *]" 1
135 1 8 ALA MB 1 18 GLY QA . . 3.500 8.749 4.954 11.488 7.988 10 20 [*********+*******-**] 1
136 1 12 LYS QG 1 21 CYS HA . . 3.500 5.512 4.027 6.819 3.319 17 20 [************-***+***] 1
137 1 8 ALA HA 1 23 VAL QG . . 3.500 7.373 3.579 10.548 7.048 20 17 "[ ** ******- *******+]" 1
138 1 2 ILE MG 1 18 GLY QA . . 3.500 13.097 8.099 16.904 13.404 15 20 [***-**********+*****] 1
139 1 8 ALA HA 1 12 LYS HA . . 3.500 7.527 3.494 8.978 5.478 1 19 "[+**-************** *]" 1
140 1 25 LYS QD 1 30 SER HA . . 3.500 6.204 5.648 6.576 3.076 10 20 [-********+**********] 1
141 1 8 ALA HA 1 12 LYS QG . . 3.500 6.174 3.661 7.570 4.070 8 19 "[*******+**- ********]" 1
142 1 8 ALA MB 1 15 GLY QA . . 3.500 11.913 7.353 14.030 10.530 2 20 [*+****************-*] 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 1
_Distance_constraint_stats_list.Viol_count 10
_Distance_constraint_stats_list.Viol_total 1.695
_Distance_constraint_stats_list.Viol_max 0.016
_Distance_constraint_stats_list.Viol_rms 0.0053
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0042
_Distance_constraint_stats_list.Viol_average_violations_only 0.0085
_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 11 DAL 0.085 0.016 7 0 "[ . 1 . 2]"
1 21 CYS 0.085 0.016 7 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 11 DAL CB 1 21 CYS CB . . 3.180 3.183 3.168 3.196 0.016 7 0 "[ . 1 . 2]" 2
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