NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
425361 |
2gj0   |
7064 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2gj0
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 268
_Distance_constraint_stats_list.Viol_count 435
_Distance_constraint_stats_list.Viol_total 459.198
_Distance_constraint_stats_list.Viol_max 0.295
_Distance_constraint_stats_list.Viol_rms 0.0194
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0043
_Distance_constraint_stats_list.Viol_average_violations_only 0.0528
_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 1 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 SER 1.753 0.106 16 0 "[ . 1 . 2]"
1 3 ILE 1.565 0.095 7 0 "[ . 1 . 2]"
1 4 PRO 0.160 0.050 5 0 "[ . 1 . 2]"
1 5 ALA 0.785 0.116 19 0 "[ . 1 . 2]"
1 6 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 GLY 0.160 0.050 5 0 "[ . 1 . 2]"
1 8 GLU 0.472 0.124 12 0 "[ . 1 . 2]"
1 9 SER 0.400 0.124 12 0 "[ . 1 . 2]"
1 10 CYS 1.865 0.262 12 0 "[ . 1 . 2]"
1 11 PHE 0.229 0.074 14 0 "[ . 1 . 2]"
1 12 LYS 0.110 0.046 13 0 "[ . 1 . 2]"
1 13 GLY 0.134 0.074 14 0 "[ . 1 . 2]"
1 14 LYS 3.340 0.228 3 0 "[ . 1 . 2]"
1 15 CYS 1.189 0.142 20 0 "[ . 1 . 2]"
1 16 TYR 1.268 0.141 3 0 "[ . 1 . 2]"
1 17 THR 2.097 0.141 3 0 "[ . 1 . 2]"
1 18 PRO 1.211 0.109 7 0 "[ . 1 . 2]"
1 19 GLY 0.834 0.088 8 0 "[ . 1 . 2]"
1 20 CYS 3.437 0.188 7 0 "[ . 1 . 2]"
1 21 SER 1.585 0.200 19 0 "[ . 1 . 2]"
1 22 CYS 0.112 0.035 4 0 "[ . 1 . 2]"
1 23 SER 1.772 0.106 16 0 "[ . 1 . 2]"
1 24 LYS 1.325 0.177 12 0 "[ . 1 . 2]"
1 25 TYR 1.081 0.295 12 0 "[ . 1 . 2]"
1 26 PRO 0.002 0.002 5 0 "[ . 1 . 2]"
1 27 LEU 4.310 0.295 12 0 "[ . 1 . 2]"
1 28 CYS 5.055 0.262 12 0 "[ . 1 . 2]"
1 29 ALA 1.573 0.164 11 0 "[ . 1 . 2]"
1 30 LYS 2.271 0.200 19 0 "[ . 1 . 2]"
1 31 ASN 1.188 0.104 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 16 TYR H 1 16 TYR HB3 0.000 . 3.800 3.482 2.653 3.798 . 0 0 "[ . 1 . 2]" 1
2 1 16 TYR H 1 16 TYR HB2 0.000 . 3.800 2.422 2.252 2.670 . 0 0 "[ . 1 . 2]" 1
3 1 17 THR H 1 17 THR HA 0.000 . 2.800 2.823 2.785 2.864 0.064 15 0 "[ . 1 . 2]" 1
4 1 17 THR HA 1 17 THR MG 0.000 . 3.700 2.391 2.182 3.178 . 0 0 "[ . 1 . 2]" 1
5 1 19 GLY H 1 19 GLY HA3 0.000 . 3.000 2.924 2.901 2.938 . 0 0 "[ . 1 . 2]" 1
6 1 19 GLY H 1 19 GLY HA2 0.000 . 2.800 2.365 2.332 2.391 . 0 0 "[ . 1 . 2]" 1
7 1 20 CYS H 1 20 CYS HB3 0.000 . 3.700 3.656 3.629 3.672 . 0 0 "[ . 1 . 2]" 1
8 1 20 CYS H 1 20 CYS HB2 0.000 . 3.100 2.512 2.413 2.591 . 0 0 "[ . 1 . 2]" 1
9 1 22 CYS H 1 22 CYS HB3 0.000 . 3.500 2.651 2.528 2.762 . 0 0 "[ . 1 . 2]" 1
10 1 22 CYS H 1 22 CYS HB2 0.000 . 2.900 2.447 2.385 2.553 . 0 0 "[ . 1 . 2]" 1
11 1 6 CYS HA 1 8 GLU H 0.000 . 5.000 4.342 3.625 4.814 . 0 0 "[ . 1 . 2]" 1
12 1 6 CYS QB 1 8 GLU H 0.000 . 3.500 2.923 2.378 3.330 . 0 0 "[ . 1 . 2]" 1
13 1 7 GLY QA 1 8 GLU HA 0.000 . 5.000 4.026 3.977 4.090 . 0 0 "[ . 1 . 2]" 1
14 1 27 LEU H 1 27 LEU QB 0.000 . 3.900 2.729 2.313 3.239 . 0 0 "[ . 1 . 2]" 1
15 1 27 LEU H 1 27 LEU HG 0.000 . 3.000 2.816 2.275 3.098 0.098 10 0 "[ . 1 . 2]" 1
16 1 27 LEU H 1 27 LEU QD 0.000 . 5.000 3.160 1.855 3.561 . 0 0 "[ . 1 . 2]" 1
17 1 27 LEU HA 1 27 LEU HG 0.000 . 3.600 3.121 2.700 3.686 0.086 6 0 "[ . 1 . 2]" 1
18 1 28 CYS H 1 28 CYS HB3 0.000 . 3.600 3.439 2.698 3.646 0.046 5 0 "[ . 1 . 2]" 1
19 1 28 CYS H 1 28 CYS HB2 0.000 . 3.200 2.431 2.263 2.565 . 0 0 "[ . 1 . 2]" 1
20 1 16 TYR H 1 17 THR HA 0.000 . 5.000 4.959 4.599 5.092 0.092 1 0 "[ . 1 . 2]" 1
21 1 17 THR H 1 28 CYS QB 0.000 . 7.000 4.946 4.294 5.362 . 0 0 "[ . 1 . 2]" 1
22 1 3 ILE H 1 29 ALA HA 0.000 . 5.000 4.054 3.570 4.646 . 0 0 "[ . 1 . 2]" 1
23 1 23 SER H 1 28 CYS QB 0.000 . 6.000 5.028 4.385 5.443 . 0 0 "[ . 1 . 2]" 1
24 1 2 SER H 1 23 SER HB2 0.000 . 7.000 7.012 6.576 7.106 0.106 16 0 "[ . 1 . 2]" 1
25 1 22 CYS H 1 28 CYS QB 0.000 . 5.000 4.729 4.318 5.035 0.035 4 0 "[ . 1 . 2]" 1
26 1 10 CYS H 1 28 CYS QB 0.000 . 5.000 4.160 2.955 5.063 0.063 8 0 "[ . 1 . 2]" 1
27 1 22 CYS H 1 22 CYS QB 0.000 . 2.900 2.256 2.231 2.283 . 0 0 "[ . 1 . 2]" 1
28 1 23 SER H 1 23 SER QB 0.000 . 3.400 2.526 2.495 2.560 . 0 0 "[ . 1 . 2]" 1
29 1 24 LYS H 1 24 LYS QB 0.000 . 3.600 2.860 2.559 3.294 . 0 0 "[ . 1 . 2]" 1
30 1 24 LYS H 1 24 LYS QG 0.000 . 3.700 2.991 2.265 3.545 . 0 0 "[ . 1 . 2]" 1
31 1 24 LYS HA 1 24 LYS QG 0.000 . 3.800 2.845 2.412 3.361 . 0 0 "[ . 1 . 2]" 1
32 1 25 TYR H 1 25 TYR QB 0.000 . 3.500 2.265 2.143 2.868 . 0 0 "[ . 1 . 2]" 1
33 1 25 TYR HA 1 25 TYR QB 0.000 . 2.600 2.380 2.162 2.457 . 0 0 "[ . 1 . 2]" 1
34 1 22 CYS HA 1 27 LEU QD 0.000 . 7.000 5.775 4.698 6.381 . 0 0 "[ . 1 . 2]" 1
35 1 24 LYS HA 1 25 TYR QB 0.000 . 7.000 4.206 3.933 4.482 . 0 0 "[ . 1 . 2]" 1
36 1 11 PHE QD 1 12 LYS HD2 . . 6.500 5.108 3.396 6.546 0.046 13 0 "[ . 1 . 2]" 1
37 1 14 LYS H 1 14 LYS HD3 . . 4.260 4.267 3.054 4.488 0.228 3 0 "[ . 1 . 2]" 1
38 1 14 LYS H 1 14 LYS HD2 . . 4.260 3.466 2.155 4.321 0.061 18 0 "[ . 1 . 2]" 1
39 1 14 LYS H 1 14 LYS QD . . 3.970 3.245 2.145 3.872 . 0 0 "[ . 1 . 2]" 1
40 1 14 LYS HA 1 14 LYS HD2 . . 4.070 3.764 1.801 4.240 0.170 7 0 "[ . 1 . 2]" 1
41 1 14 LYS HA 1 14 LYS QD . . 3.750 3.438 1.780 3.721 0.020 18 0 "[ . 1 . 2]" 1
42 1 15 CYS H 1 15 CYS HB3 . . 3.760 3.641 3.557 3.884 0.124 14 0 "[ . 1 . 2]" 1
43 1 15 CYS H 1 15 CYS HB2 . . 3.760 2.582 2.410 2.877 . 0 0 "[ . 1 . 2]" 1
44 1 15 CYS H 1 15 CYS QB . . 3.300 2.529 2.376 2.805 . 0 0 "[ . 1 . 2]" 1
45 1 8 GLU H 1 8 GLU HB3 0.000 . 3.500 2.672 2.309 3.190 . 0 0 "[ . 1 . 2]" 1
46 1 8 GLU H 1 8 GLU HB2 0.000 . 4.000 2.962 2.345 3.571 . 0 0 "[ . 1 . 2]" 1
47 1 8 GLU H 1 8 GLU HG3 0.000 . 5.500 4.498 4.203 4.959 . 0 0 "[ . 1 . 2]" 1
48 1 8 GLU H 1 8 GLU HG2 0.000 . 5.500 4.551 3.569 5.108 . 0 0 "[ . 1 . 2]" 1
49 1 4 PRO HB3 1 5 ALA MB 0.000 . 7.000 5.342 5.146 5.645 . 0 0 "[ . 1 . 2]" 1
50 1 1 GLY HA3 1 2 SER H 2.720 . 3.640 2.972 2.858 3.082 . 0 0 "[ . 1 . 2]" 1
51 1 1 GLY HA2 1 2 SER H 2.720 . 3.640 3.499 3.450 3.539 . 0 0 "[ . 1 . 2]" 1
52 1 1 GLY QA 1 5 ALA MB 4.460 . 7.120 6.134 5.929 6.336 . 0 0 "[ . 1 . 2]" 1
53 1 1 GLY QA 1 29 ALA MB 4.245 . 6.690 2.539 2.347 2.805 . 0 0 "[ . 1 . 2]" 1
54 1 1 GLY QA 1 31 ASN HA 4.090 . 6.380 3.984 3.938 4.003 . 0 0 "[ . 1 . 2]" 1
55 1 2 SER H 1 3 ILE H 3.200 . 4.600 4.301 4.165 4.473 . 0 0 "[ . 1 . 2]" 1
56 1 2 SER H 1 30 LYS H 0.000 . 3.500 3.505 3.238 3.574 0.074 1 0 "[ . 1 . 2]" 1
57 1 2 SER HA 1 3 ILE H 2.225 . 2.650 2.166 2.116 2.244 . 0 0 "[ . 1 . 2]" 1
58 1 2 SER HA 1 3 ILE MD 3.700 . 5.600 3.596 3.038 5.274 . 0 0 "[ . 1 . 2]" 1
59 1 2 SER HA 1 29 ALA MB 3.405 . 5.010 3.925 3.676 4.311 . 0 0 "[ . 1 . 2]" 1
60 1 2 SER QB 1 3 ILE H 3.035 . 4.270 3.696 3.380 3.922 . 0 0 "[ . 1 . 2]" 1
61 1 2 SER QB 1 30 LYS H 3.670 . 5.540 3.496 2.904 3.773 . 0 0 "[ . 1 . 2]" 1
62 1 3 ILE H 1 4 PRO HD2 2.610 . 3.420 2.373 1.937 2.626 . 0 0 "[ . 1 . 2]" 1
63 1 3 ILE H 1 4 PRO HD3 2.610 . 3.420 2.793 2.486 3.357 . 0 0 "[ . 1 . 2]" 1
64 1 3 ILE HA 1 5 ALA H 3.000 . 4.200 4.215 4.051 4.292 0.092 9 0 "[ . 1 . 2]" 1
65 1 3 ILE HA 1 29 ALA H 3.400 . 5.000 4.658 4.194 4.991 . 0 0 "[ . 1 . 2]" 1
66 1 3 ILE HA 1 29 ALA MB 3.050 . 4.300 2.862 2.500 3.341 . 0 0 "[ . 1 . 2]" 1
67 1 3 ILE HA 1 30 LYS H 3.075 . 4.350 3.102 2.831 3.532 . 0 0 "[ . 1 . 2]" 1
68 1 3 ILE QG 1 4 PRO HD2 3.420 . 5.040 4.634 3.625 5.009 . 0 0 "[ . 1 . 2]" 1
69 1 3 ILE QG 1 4 PRO HD3 3.420 . 5.040 3.948 3.503 4.322 . 0 0 "[ . 1 . 2]" 1
70 1 3 ILE QG 1 4 PRO QD 3.155 . 4.510 3.708 3.362 3.907 . 0 0 "[ . 1 . 2]" 1
71 1 3 ILE QG 1 27 LEU QD 5.465 . 9.130 2.905 1.802 3.902 . 0 0 "[ . 1 . 2]" 1
72 1 3 ILE QG 1 28 CYS H 3.960 . 6.120 5.283 4.754 6.006 . 0 0 "[ . 1 . 2]" 1
73 1 3 ILE QG 1 29 ALA H 0.000 . 5.000 4.331 3.700 5.095 0.095 7 0 "[ . 1 . 2]" 1
74 1 3 ILE QG 1 29 ALA HA 4.165 . 6.530 2.975 2.537 3.616 . 0 0 "[ . 1 . 2]" 1
75 1 3 ILE MG 1 4 PRO HD2 3.300 . 4.800 3.954 3.580 4.198 . 0 0 "[ . 1 . 2]" 1
76 1 3 ILE MG 1 4 PRO HD3 3.300 . 4.800 2.884 2.632 3.204 . 0 0 "[ . 1 . 2]" 1
77 1 3 ILE MG 1 4 PRO QD 3.040 . 4.280 2.815 2.568 3.056 . 0 0 "[ . 1 . 2]" 1
78 1 3 ILE MD 1 4 PRO HD2 3.930 . 6.060 3.867 2.958 5.242 . 0 0 "[ . 1 . 2]" 1
79 1 3 ILE MD 1 4 PRO HD3 3.930 . 6.060 3.493 2.909 4.775 . 0 0 "[ . 1 . 2]" 1
80 1 3 ILE MD 1 4 PRO QD 3.625 . 5.450 3.209 2.778 4.261 . 0 0 "[ . 1 . 2]" 1
81 1 3 ILE MD 1 29 ALA H 3.295 . 4.790 4.583 3.125 4.873 0.083 3 0 "[ . 1 . 2]" 1
82 1 3 ILE MD 1 29 ALA HA 3.855 . 5.910 3.412 2.015 4.264 . 0 0 "[ . 1 . 2]" 1
83 1 4 PRO HA 1 6 CYS H 0.000 . 5.000 4.257 3.827 4.644 . 0 0 "[ . 1 . 2]" 1
84 1 4 PRO HA 1 7 GLY H 0.000 . 4.000 3.809 3.524 4.050 0.050 5 0 "[ . 1 . 2]" 1
85 1 4 PRO HB2 1 5 ALA H 3.400 . 5.000 2.973 2.751 3.529 . 0 0 "[ . 1 . 2]" 1
86 1 4 PRO HB3 1 5 ALA H 3.400 . 5.000 4.136 4.054 4.329 . 0 0 "[ . 1 . 2]" 1
87 1 4 PRO QB 1 5 ALA H 3.400 . 5.000 2.905 2.709 3.381 . 0 0 "[ . 1 . 2]" 1
88 1 4 PRO HD2 1 5 ALA H 3.340 . 4.880 2.870 2.684 3.165 . 0 0 "[ . 1 . 2]" 1
89 1 4 PRO HD3 1 5 ALA H 3.340 . 4.880 4.023 3.925 4.142 . 0 0 "[ . 1 . 2]" 1
90 1 4 PRO QD 1 5 ALA H 2.985 . 4.170 2.810 2.642 3.068 . 0 0 "[ . 1 . 2]" 1
91 1 5 ALA HA 1 6 CYS H 3.400 . 5.000 3.497 3.338 3.567 . 0 0 "[ . 1 . 2]" 1
92 1 5 ALA H 1 6 CYS H 2.485 . 3.170 2.590 2.400 2.772 . 0 0 "[ . 1 . 2]" 1
93 1 5 ALA HA 1 30 LYS QG 4.090 . 6.380 5.232 4.705 6.496 0.116 19 0 "[ . 1 . 2]" 1
94 1 5 ALA HA 1 30 LYS QB 4.090 . 6.380 4.561 4.206 5.181 . 0 0 "[ . 1 . 2]" 1
95 1 5 ALA MB 1 29 ALA HA 4.165 . 6.530 5.233 4.656 5.810 . 0 0 "[ . 1 . 2]" 1
96 1 5 ALA MB 1 30 LYS H 3.715 . 5.630 3.724 3.236 4.294 . 0 0 "[ . 1 . 2]" 1
97 1 5 ALA MB 1 30 LYS QE 4.200 . 6.600 4.336 2.340 5.166 . 0 0 "[ . 1 . 2]" 1
98 1 6 CYS QB 1 7 GLY H 3.235 . 4.670 2.296 2.068 2.448 . 0 0 "[ . 1 . 2]" 1
99 1 6 CYS QB 1 29 ALA HA 4.090 . 6.380 3.032 2.379 4.168 . 0 0 "[ . 1 . 2]" 1
100 1 7 GLY H 1 8 GLU H 2.625 . 3.450 2.799 2.536 3.268 . 0 0 "[ . 1 . 2]" 1
101 1 8 GLU H 1 9 SER H 3.400 . 5.000 4.455 4.261 4.615 . 0 0 "[ . 1 . 2]" 1
102 1 8 GLU HA 1 9 SER H 2.400 . 3.000 2.217 2.146 2.380 . 0 0 "[ . 1 . 2]" 1
103 1 8 GLU HA 1 27 LEU QD 4.780 . 7.760 5.376 4.015 6.893 . 0 0 "[ . 1 . 2]" 1
104 1 8 GLU HB2 1 9 SER H 0.000 . 5.000 3.975 2.729 4.217 . 0 0 "[ . 1 . 2]" 1
105 1 8 GLU HB3 1 9 SER H 0.000 . 5.000 3.939 3.228 4.261 . 0 0 "[ . 1 . 2]" 1
106 1 8 GLU QB 1 9 SER H 0.000 . 5.000 3.491 2.687 3.679 . 0 0 "[ . 1 . 2]" 1
107 1 8 GLU QB 1 27 LEU QD 3.960 . 6.120 5.371 4.640 6.139 0.019 9 0 "[ . 1 . 2]" 1
108 1 8 GLU HG2 1 9 SER H 2.905 . 4.010 3.377 2.455 4.066 0.056 13 0 "[ . 1 . 2]" 1
109 1 8 GLU HG2 1 16 TYR H 3.650 . 5.500 3.423 1.782 4.219 0.018 2 0 "[ . 1 . 2]" 1
110 1 8 GLU HG3 1 9 SER H 2.905 . 4.010 2.979 2.293 4.134 0.124 12 0 "[ . 1 . 2]" 1
111 1 8 GLU HG3 1 16 TYR H 3.650 . 5.500 3.720 2.554 4.412 . 0 0 "[ . 1 . 2]" 1
112 1 9 SER H 1 10 CYS H 3.400 . 5.000 4.443 4.198 4.596 . 0 0 "[ . 1 . 2]" 1
113 1 9 SER HA 1 10 CYS H 2.395 . 2.990 2.201 2.131 2.422 . 0 0 "[ . 1 . 2]" 1
114 1 9 SER QB 1 27 LEU QD 4.705 . 7.610 3.613 2.404 5.222 . 0 0 "[ . 1 . 2]" 1
115 1 10 CYS H 1 28 CYS HA 4.400 . 7.000 4.614 4.227 5.215 . 0 0 "[ . 1 . 2]" 1
116 1 10 CYS H 1 28 CYS H 2.650 . 3.500 3.060 2.582 3.515 0.015 15 0 "[ . 1 . 2]" 1
117 1 10 CYS H 1 27 LEU HA 2.625 . 3.450 2.249 1.770 2.952 0.030 3 0 "[ . 1 . 2]" 1
118 1 10 CYS H 1 27 LEU HG 3.650 . 5.500 4.988 4.229 5.544 0.044 17 0 "[ . 1 . 2]" 1
119 1 10 CYS H 1 27 LEU QD 4.920 . 8.040 4.123 2.999 4.796 . 0 0 "[ . 1 . 2]" 1
120 1 10 CYS HA 1 11 PHE QD 4.710 . 7.620 5.164 3.221 6.151 . 0 0 "[ . 1 . 2]" 1
121 1 10 CYS HA 1 28 CYS QB 4.090 . 6.380 4.633 3.439 5.650 . 0 0 "[ . 1 . 2]" 1
122 1 10 CYS HB3 1 11 PHE QD 4.710 . 7.620 6.604 4.776 7.538 . 0 0 "[ . 1 . 2]" 1
123 1 10 CYS HB3 1 28 CYS H 3.650 . 5.500 4.223 3.837 4.715 . 0 0 "[ . 1 . 2]" 1
124 1 10 CYS HB3 1 14 LYS H 4.400 . 7.000 6.140 3.145 7.043 0.043 13 0 "[ . 1 . 2]" 1
125 1 10 CYS HB2 1 11 PHE QD 4.710 . 7.620 6.261 5.146 7.377 . 0 0 "[ . 1 . 2]" 1
126 1 10 CYS HB2 1 28 CYS H 3.650 . 5.500 5.119 3.441 5.762 0.262 12 0 "[ . 1 . 2]" 1
127 1 10 CYS QB 1 11 PHE QD 4.600 . 7.400 5.668 4.613 6.327 . 0 0 "[ . 1 . 2]" 1
128 1 10 CYS QB 1 15 CYS HA 3.375 . 4.950 4.034 3.372 4.996 0.046 5 0 "[ . 1 . 2]" 1
129 1 11 PHE HA 1 11 PHE HB2 2.955 . 4.110 2.544 2.388 3.011 . 0 0 "[ . 1 . 2]" 1
130 1 11 PHE HA 1 11 PHE HB3 2.955 . 4.110 2.664 2.289 3.029 . 0 0 "[ . 1 . 2]" 1
131 1 11 PHE QD 1 13 GLY HA3 4.710 . 7.620 6.065 3.377 7.451 . 0 0 "[ . 1 . 2]" 1
132 1 11 PHE QD 1 13 GLY HA2 4.710 . 7.620 6.611 4.553 7.694 0.074 14 0 "[ . 1 . 2]" 1
133 1 11 PHE QD 1 13 GLY QA 4.460 . 7.120 5.545 3.291 6.736 . 0 0 "[ . 1 . 2]" 1
134 1 12 LYS QB 1 12 LYS QZ 4.495 . 7.190 3.416 2.266 4.242 . 0 0 "[ . 1 . 2]" 1
135 1 12 LYS HG2 1 12 LYS QZ 4.055 . 6.310 3.132 1.888 4.102 . 0 0 "[ . 1 . 2]" 1
136 1 12 LYS HG3 1 12 LYS QZ 4.055 . 6.310 2.970 1.792 4.114 0.008 11 0 "[ . 1 . 2]" 1
137 1 14 LYS HA 1 15 CYS H 2.180 . 2.560 2.284 2.122 2.671 0.111 20 0 "[ . 1 . 2]" 1
138 1 14 LYS QG 1 15 CYS H 4.090 . 6.380 4.010 2.278 4.682 . 0 0 "[ . 1 . 2]" 1
139 1 14 LYS QG 1 16 TYR QE 5.155 . 8.510 5.091 2.771 6.790 . 0 0 "[ . 1 . 2]" 1
140 1 14 LYS HD2 1 15 CYS H 3.075 . 4.350 3.876 2.581 4.460 0.110 14 0 "[ . 1 . 2]" 1
141 1 14 LYS HD2 1 16 TYR QE 4.715 . 7.630 4.595 2.745 7.661 0.031 6 0 "[ . 1 . 2]" 1
142 1 14 LYS HD3 1 15 CYS H 3.075 . 4.350 4.057 2.893 4.492 0.142 20 0 "[ . 1 . 2]" 1
143 1 14 LYS HD3 1 16 TYR QE 4.715 . 7.630 5.214 3.075 7.617 . 0 0 "[ . 1 . 2]" 1
144 1 14 LYS QD 1 15 CYS H 2.820 . 3.840 3.397 2.560 3.869 0.029 6 0 "[ . 1 . 2]" 1
145 1 14 LYS QD 1 16 TYR QD 5.160 . 8.520 3.986 2.743 6.809 . 0 0 "[ . 1 . 2]" 1
146 1 15 CYS H 1 22 CYS QB 4.090 . 6.380 4.583 3.396 5.564 . 0 0 "[ . 1 . 2]" 1
147 1 15 CYS HA 1 16 TYR H 2.410 . 3.020 2.269 2.132 2.775 . 0 0 "[ . 1 . 2]" 1
148 1 15 CYS HA 1 16 TYR QD 4.720 . 7.640 3.423 2.795 5.727 . 0 0 "[ . 1 . 2]" 1
149 1 15 CYS HB2 1 16 TYR H 3.185 . 4.570 3.890 3.039 4.184 . 0 0 "[ . 1 . 2]" 1
150 1 15 CYS HB2 1 17 THR H 0.000 . 5.000 4.457 3.877 4.929 . 0 0 "[ . 1 . 2]" 1
151 1 15 CYS HB3 1 16 TYR H 3.185 . 4.570 2.947 1.860 3.343 . 0 0 "[ . 1 . 2]" 1
152 1 15 CYS HB3 1 17 THR H 2.830 . 3.860 3.367 3.103 3.707 . 0 0 "[ . 1 . 2]" 1
153 1 15 CYS QB 1 16 TYR H 2.910 . 4.020 2.858 1.845 3.214 . 0 0 "[ . 1 . 2]" 1
154 1 15 CYS QB 1 16 TYR QD 5.160 . 8.520 4.616 3.868 5.881 . 0 0 "[ . 1 . 2]" 1
155 1 15 CYS QB 1 16 TYR QE 5.155 . 8.510 6.301 5.533 7.692 . 0 0 "[ . 1 . 2]" 1
156 1 15 CYS QB 1 17 THR H 2.670 . 3.540 3.270 3.015 3.573 0.033 2 0 "[ . 1 . 2]" 1
157 1 15 CYS QB 1 20 CYS QB 4.480 . 7.160 2.485 2.129 2.836 . 0 0 "[ . 1 . 2]" 1
158 1 16 TYR H 1 17 THR H 2.410 . 3.020 2.303 1.948 2.466 . 0 0 "[ . 1 . 2]" 1
159 1 16 TYR HA 1 17 THR H 2.675 . 3.550 3.523 3.489 3.557 0.007 11 0 "[ . 1 . 2]" 1
160 1 16 TYR HB2 1 17 THR H 2.675 . 3.550 2.797 2.412 3.647 0.097 7 0 "[ . 1 . 2]" 1
161 1 16 TYR HB2 1 17 THR MG 3.995 . 6.190 5.342 3.759 6.331 0.141 3 0 "[ . 1 . 2]" 1
162 1 16 TYR HB3 1 17 THR H 2.675 . 3.550 3.395 2.460 3.609 0.059 8 0 "[ . 1 . 2]" 1
163 1 16 TYR HB3 1 17 THR MG 3.995 . 6.190 5.454 3.757 5.897 . 0 0 "[ . 1 . 2]" 1
164 1 16 TYR QB 1 17 THR MG 3.750 . 5.700 4.752 3.558 5.118 . 0 0 "[ . 1 . 2]" 1
165 1 16 TYR QD 1 17 THR MG 5.235 . 8.670 6.198 4.819 6.676 . 0 0 "[ . 1 . 2]" 1
166 1 17 THR H 1 18 PRO HD2 3.635 . 5.470 4.909 4.561 5.177 . 0 0 "[ . 1 . 2]" 1
167 1 17 THR H 1 18 PRO HD3 3.635 . 5.470 4.490 4.223 4.807 . 0 0 "[ . 1 . 2]" 1
168 1 17 THR H 1 18 PRO QD 3.545 . 5.290 4.127 4.020 4.219 . 0 0 "[ . 1 . 2]" 1
169 1 17 THR HA 1 18 PRO QG 3.755 . 5.710 3.756 3.705 3.808 . 0 0 "[ . 1 . 2]" 1
170 1 17 THR HA 1 18 PRO HD2 2.595 . 3.390 2.169 1.825 2.493 . 0 0 "[ . 1 . 2]" 1
171 1 17 THR HA 1 18 PRO HD3 2.595 . 3.390 2.190 1.886 2.561 . 0 0 "[ . 1 . 2]" 1
172 1 17 THR HA 1 18 PRO QD 2.490 . 3.180 1.842 1.788 1.901 0.012 11 0 "[ . 1 . 2]" 1
173 1 17 THR MG 1 18 PRO HD2 3.140 . 4.480 2.637 1.980 4.589 0.109 7 0 "[ . 1 . 2]" 1
174 1 17 THR MG 1 18 PRO HD3 3.140 . 4.480 3.663 3.038 4.553 0.073 16 0 "[ . 1 . 2]" 1
175 1 17 THR MG 1 18 PRO QD 2.975 . 4.150 2.550 1.956 4.071 . 0 0 "[ . 1 . 2]" 1
176 1 17 THR MG 1 20 CYS H 3.900 . 6.000 3.918 3.289 5.221 . 0 0 "[ . 1 . 2]" 1
177 1 18 PRO HA 1 19 GLY H 2.100 . 2.400 2.135 2.099 2.156 . 0 0 "[ . 1 . 2]" 1
178 1 18 PRO HA 1 20 CYS H 0.000 . 3.500 3.444 3.375 3.513 0.013 6 0 "[ . 1 . 2]" 1
179 1 18 PRO HB2 1 19 GLY H 2.795 . 3.790 3.706 3.438 3.878 0.088 8 0 "[ . 1 . 2]" 1
180 1 18 PRO HB3 1 19 GLY H 2.795 . 3.790 3.614 3.391 3.858 0.068 6 0 "[ . 1 . 2]" 1
181 1 18 PRO QB 1 19 GLY H 2.625 . 3.450 3.236 3.166 3.316 . 0 0 "[ . 1 . 2]" 1
182 1 19 GLY H 1 20 CYS H 2.300 . 2.800 2.636 2.545 2.740 . 0 0 "[ . 1 . 2]" 1
183 1 19 GLY H 1 20 CYS QB 3.500 . 5.200 4.776 4.683 4.893 . 0 0 "[ . 1 . 2]" 1
184 1 19 GLY HA3 1 20 CYS H 0.000 . 3.500 3.144 3.060 3.283 . 0 0 "[ . 1 . 2]" 1
185 1 19 GLY HA2 1 20 CYS H 0.000 . 3.500 3.434 3.332 3.488 . 0 0 "[ . 1 . 2]" 1
186 1 20 CYS H 1 21 SER H 3.400 . 5.000 4.555 4.538 4.573 . 0 0 "[ . 1 . 2]" 1
187 1 20 CYS HA 1 21 SER H 2.100 . 2.400 2.204 2.176 2.252 . 0 0 "[ . 1 . 2]" 1
188 1 20 CYS HA 1 29 ALA H 3.400 . 5.000 4.373 3.990 4.737 . 0 0 "[ . 1 . 2]" 1
189 1 20 CYS HB2 1 21 SER H 0.000 . 3.800 3.864 3.815 3.908 0.108 16 0 "[ . 1 . 2]" 1
190 1 20 CYS HB2 1 29 ALA H 3.510 . 5.220 5.191 4.996 5.262 0.042 3 0 "[ . 1 . 2]" 1
191 1 20 CYS HB2 1 30 LYS QB 3.400 . 5.000 5.016 4.802 5.188 0.188 7 0 "[ . 1 . 2]" 1
192 1 20 CYS HB3 1 21 SER H 0.000 . 3.500 2.777 2.695 2.880 . 0 0 "[ . 1 . 2]" 1
193 1 20 CYS HB3 1 29 ALA H 3.510 . 5.220 3.580 3.281 3.716 . 0 0 "[ . 1 . 2]" 1
194 1 20 CYS QB 1 21 SER H 2.440 . 3.080 2.718 2.646 2.804 . 0 0 "[ . 1 . 2]" 1
195 1 20 CYS QB 1 28 CYS H 3.980 . 6.160 5.034 4.684 5.529 . 0 0 "[ . 1 . 2]" 1
196 1 20 CYS QB 1 29 ALA H 3.360 . 4.920 3.519 3.239 3.643 . 0 0 "[ . 1 . 2]" 1
197 1 20 CYS HB3 1 31 ASN HA 4.400 . 7.000 7.026 6.654 7.104 0.104 20 0 "[ . 1 . 2]" 1
198 1 21 SER H 1 22 CYS H 3.400 . 5.000 4.372 4.313 4.425 . 0 0 "[ . 1 . 2]" 1
199 1 21 SER H 1 28 CYS HA 0.000 . 5.000 4.153 3.848 4.548 . 0 0 "[ . 1 . 2]" 1
200 1 21 SER H 1 28 CYS QB 4.025 . 6.250 3.662 2.965 4.741 . 0 0 "[ . 1 . 2]" 1
201 1 21 SER H 1 29 ALA H 3.400 . 5.000 2.756 2.415 3.135 . 0 0 "[ . 1 . 2]" 1
202 1 21 SER H 1 29 ALA HA 0.000 . 5.000 4.511 4.364 4.671 . 0 0 "[ . 1 . 2]" 1
203 1 21 SER H 1 29 ALA MB 3.915 . 6.030 3.610 3.265 3.933 . 0 0 "[ . 1 . 2]" 1
204 1 21 SER H 1 30 LYS QD 4.090 . 6.380 5.214 4.530 6.580 0.200 19 0 "[ . 1 . 2]" 1
205 1 21 SER HA 1 22 CYS H 2.210 . 2.620 2.251 2.214 2.295 . 0 0 "[ . 1 . 2]" 1
206 1 21 SER HA 1 23 SER H 0.000 . 5.000 4.463 4.215 4.857 . 0 0 "[ . 1 . 2]" 1
207 1 21 SER HA 1 29 ALA H 3.400 . 5.000 4.536 4.348 4.777 . 0 0 "[ . 1 . 2]" 1
208 1 21 SER QB 1 22 CYS H 2.880 . 3.960 2.985 2.681 3.672 . 0 0 "[ . 1 . 2]" 1
209 1 21 SER QB 1 23 SER H 3.400 . 5.000 3.368 3.026 4.039 . 0 0 "[ . 1 . 2]" 1
210 1 22 CYS H 1 23 SER H 2.815 . 4.030 3.585 3.384 3.900 . 0 0 "[ . 1 . 2]" 1
211 1 22 CYS HA 1 23 SER H 2.270 . 2.740 2.552 2.368 2.680 . 0 0 "[ . 1 . 2]" 1
212 1 22 CYS HA 1 24 LYS H 3.400 . 5.000 3.147 2.947 3.500 . 0 0 "[ . 1 . 2]" 1
213 1 22 CYS HB2 1 23 SER H 3.400 . 5.000 4.636 4.610 4.655 . 0 0 "[ . 1 . 2]" 1
214 1 22 CYS HB3 1 23 SER H 3.400 . 5.000 4.359 4.295 4.425 . 0 0 "[ . 1 . 2]" 1
215 1 23 SER H 1 24 LYS H 2.240 . 2.680 2.575 2.368 2.697 0.017 3 0 "[ . 1 . 2]" 1
216 1 23 SER H 1 29 ALA H 0.000 . 5.000 2.894 2.623 3.188 . 0 0 "[ . 1 . 2]" 1
217 1 23 SER H 1 24 LYS HG2 3.650 . 5.500 4.683 4.038 5.557 0.057 18 0 "[ . 1 . 2]" 1
218 1 23 SER H 1 24 LYS HG3 3.650 . 5.500 5.110 4.262 5.589 0.089 15 0 "[ . 1 . 2]" 1
219 1 23 SER H 1 24 LYS QG 3.555 . 5.310 4.169 3.920 4.490 . 0 0 "[ . 1 . 2]" 1
220 1 23 SER H 1 28 CYS HA 2.705 . 3.610 3.410 2.982 3.701 0.091 2 0 "[ . 1 . 2]" 1
221 1 23 SER H 1 29 ALA MB 3.635 . 5.470 3.166 2.632 3.612 . 0 0 "[ . 1 . 2]" 1
222 1 23 SER HA 1 24 LYS H 2.690 . 3.580 3.313 2.979 3.532 . 0 0 "[ . 1 . 2]" 1
223 1 23 SER HB2 1 24 LYS H 3.400 . 5.000 3.338 2.694 3.976 . 0 0 "[ . 1 . 2]" 1
224 1 23 SER HB3 1 24 LYS H 3.400 . 5.000 4.229 3.854 4.500 . 0 0 "[ . 1 . 2]" 1
225 1 23 SER QB 1 24 LYS H 3.400 . 5.000 3.210 2.645 3.726 . 0 0 "[ . 1 . 2]" 1
226 1 24 LYS H 1 25 TYR H 0.000 . 5.000 3.279 2.624 4.241 . 0 0 "[ . 1 . 2]" 1
227 1 24 LYS H 1 25 TYR QB 3.500 . 5.200 4.839 4.199 5.377 0.177 12 0 "[ . 1 . 2]" 1
228 1 24 LYS H 1 28 CYS HA 3.650 . 5.500 3.986 3.763 4.307 . 0 0 "[ . 1 . 2]" 1
229 1 24 LYS H 1 29 ALA H 0.000 . 5.000 4.250 3.665 4.752 . 0 0 "[ . 1 . 2]" 1
230 1 24 LYS HA 1 25 TYR H 0.000 . 3.500 2.391 2.067 2.655 . 0 0 "[ . 1 . 2]" 1
231 1 24 LYS HB2 1 25 TYR H 3.400 . 4.400 4.192 3.446 4.446 0.046 18 0 "[ . 1 . 2]" 1
232 1 24 LYS HB3 1 25 TYR H 3.400 . 4.400 4.222 2.626 4.434 0.034 19 0 "[ . 1 . 2]" 1
233 1 24 LYS HG2 1 25 TYR H 3.650 . 5.500 5.021 4.656 5.349 . 0 0 "[ . 1 . 2]" 1
234 1 24 LYS QG 1 25 TYR H 3.530 . 5.260 4.555 4.188 4.824 . 0 0 "[ . 1 . 2]" 1
235 1 25 TYR HA 1 27 LEU H 0.000 . 5.000 2.444 2.119 3.208 . 0 0 "[ . 1 . 2]" 1
236 1 25 TYR QB 1 27 LEU H 3.590 . 5.380 4.319 4.102 4.667 . 0 0 "[ . 1 . 2]" 1
237 1 25 TYR QD 1 27 LEU QB 5.160 . 8.520 6.375 4.718 6.890 . 0 0 "[ . 1 . 2]" 1
238 1 25 TYR QD 1 27 LEU QD 6.020 . 10.240 5.780 4.014 6.565 . 0 0 "[ . 1 . 2]" 1
239 1 25 TYR QE 1 27 LEU HA 4.715 . 7.630 7.212 6.634 7.925 0.295 12 0 "[ . 1 . 2]" 1
240 1 25 TYR QE 1 27 LEU QD 6.015 . 10.230 6.605 4.324 7.624 . 0 0 "[ . 1 . 2]" 1
241 1 26 PRO HA 1 27 LEU H 2.650 . 3.500 2.929 2.641 3.088 . 0 0 "[ . 1 . 2]" 1
242 1 26 PRO HA 1 27 LEU QD 4.950 . 8.100 4.797 3.896 5.282 . 0 0 "[ . 1 . 2]" 1
243 1 26 PRO QG 1 27 LEU H 3.475 . 5.150 4.255 3.937 4.593 . 0 0 "[ . 1 . 2]" 1
244 1 26 PRO HD2 1 27 LEU H 3.370 . 4.940 3.290 2.882 3.635 . 0 0 "[ . 1 . 2]" 1
245 1 26 PRO HD3 1 27 LEU H 3.370 . 4.940 4.310 3.993 4.623 . 0 0 "[ . 1 . 2]" 1
246 1 26 PRO QD 1 27 LEU H 3.185 . 4.570 3.191 2.819 3.501 . 0 0 "[ . 1 . 2]" 1
247 1 26 PRO QD 1 27 LEU HG 3.315 . 4.830 3.177 2.338 4.279 . 0 0 "[ . 1 . 2]" 1
248 1 26 PRO QD 1 27 LEU QD 5.215 . 8.630 2.781 1.798 3.377 0.002 5 0 "[ . 1 . 2]" 1
249 1 27 LEU H 1 28 CYS H 3.400 . 5.000 4.430 4.352 4.507 . 0 0 "[ . 1 . 2]" 1
250 1 27 LEU HA 1 28 CYS H 2.650 . 3.500 2.195 2.104 2.338 . 0 0 "[ . 1 . 2]" 1
251 1 27 LEU QB 1 28 CYS H 3.050 . 4.300 2.789 2.498 3.047 . 0 0 "[ . 1 . 2]" 1
252 1 27 LEU HG 1 28 CYS H 0.000 . 4.500 4.586 4.119 4.712 0.212 4 0 "[ . 1 . 2]" 1
253 1 27 LEU MD1 1 28 CYS H 3.620 . 5.440 4.437 3.051 4.948 . 0 0 "[ . 1 . 2]" 1
254 1 27 LEU MD2 1 28 CYS H 3.620 . 5.440 3.804 2.961 4.985 . 0 0 "[ . 1 . 2]" 1
255 1 27 LEU QD 1 28 CYS H 3.355 . 4.910 3.294 2.937 4.143 . 0 0 "[ . 1 . 2]" 1
256 1 28 CYS HA 1 29 ALA H 2.240 . 2.680 2.166 2.121 2.262 . 0 0 "[ . 1 . 2]" 1
257 1 28 CYS HA 1 29 ALA MB 3.915 . 6.030 3.891 3.802 3.967 . 0 0 "[ . 1 . 2]" 1
258 1 28 CYS HB3 1 29 ALA H 2.830 . 3.860 3.262 2.677 3.861 0.001 11 0 "[ . 1 . 2]" 1
259 1 28 CYS HB3 1 30 LYS QB 0.000 . 6.000 5.774 5.468 6.042 0.042 19 0 "[ . 1 . 2]" 1
260 1 28 CYS HB2 1 29 ALA H 0.000 . 5.000 4.157 3.785 4.289 . 0 0 "[ . 1 . 2]" 1
261 1 28 CYS QB 1 29 ALA H 2.610 . 3.420 3.139 2.625 3.584 0.164 11 0 "[ . 1 . 2]" 1
262 1 29 ALA H 1 30 LYS H 3.400 . 5.000 4.423 4.364 4.527 . 0 0 "[ . 1 . 2]" 1
263 1 29 ALA HA 1 30 LYS H 2.350 . 2.900 2.166 2.111 2.217 . 0 0 "[ . 1 . 2]" 1
264 1 30 LYS HA 1 31 ASN H 2.285 . 2.770 2.209 2.134 2.357 . 0 0 "[ . 1 . 2]" 1
265 1 30 LYS HG2 1 31 ASN H 3.650 . 5.500 5.064 3.559 5.530 0.030 8 0 "[ . 1 . 2]" 1
266 1 30 LYS HG3 1 31 ASN H 3.650 . 5.500 4.249 3.419 5.595 0.095 7 0 "[ . 1 . 2]" 1
267 1 30 LYS QG 1 31 ASN H 3.575 . 5.350 3.903 3.364 4.732 . 0 0 "[ . 1 . 2]" 1
268 1 30 LYS QD 1 31 ASN H 4.090 . 6.380 3.468 2.615 5.101 . 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 9
_Distance_constraint_stats_list.Viol_count 53
_Distance_constraint_stats_list.Viol_total 81.216
_Distance_constraint_stats_list.Viol_max 0.167
_Distance_constraint_stats_list.Viol_rms 0.0432
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0226
_Distance_constraint_stats_list.Viol_average_violations_only 0.0766
_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 GLU 0.498 0.077 4 0 "[ . 1 . 2]"
1 17 THR 3.435 0.167 19 0 "[ . 1 . 2]"
1 20 CYS 3.435 0.167 19 0 "[ . 1 . 2]"
1 21 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 LYS 0.128 0.124 12 0 "[ . 1 . 2]"
1 27 LEU 0.128 0.124 12 0 "[ . 1 . 2]"
1 28 CYS 0.498 0.077 4 0 "[ . 1 . 2]"
1 29 ALA 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 17 THR O 1 20 CYS H 0.000 . 2.000 2.123 2.070 2.167 0.167 19 0 "[ . 1 . 2]" 2
2 1 17 THR O 1 20 CYS N 0.000 . 3.000 3.048 2.996 3.090 0.090 16 0 "[ . 1 . 2]" 2
3 1 21 SER N 1 29 ALA O 0.000 . 3.000 2.825 2.683 2.957 . 0 0 "[ . 1 . 2]" 2
4 1 21 SER O 1 29 ALA H 0.000 . 2.000 1.766 1.658 1.877 . 0 0 "[ . 1 . 2]" 2
5 1 21 SER O 1 29 ALA N 0.000 . 3.000 2.731 2.634 2.817 . 0 0 "[ . 1 . 2]" 2
6 1 24 LYS O 1 27 LEU H 0.000 . 2.000 1.851 1.745 2.124 0.124 12 0 "[ . 1 . 2]" 2
7 1 24 LYS O 1 27 LEU N 0.000 . 3.000 2.747 2.660 2.940 . 0 0 "[ . 1 . 2]" 2
8 1 8 GLU O 1 28 CYS H 0.000 . 2.000 1.972 1.693 2.077 0.077 4 0 "[ . 1 . 2]" 2
9 1 8 GLU O 1 28 CYS N 0.000 . 3.000 2.880 2.662 3.030 0.030 15 0 "[ . 1 . 2]" 2
stop_
save_
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