NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
403727 |
1wqb   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1wqb
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 320
_Distance_constraint_stats_list.Viol_count 209
_Distance_constraint_stats_list.Viol_total 219.671
_Distance_constraint_stats_list.Viol_max 0.435
_Distance_constraint_stats_list.Viol_rms 0.0186
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0021
_Distance_constraint_stats_list.Viol_average_violations_only 0.0584
_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 TRP 0.376 0.099 12 0 "[ . 1 . ]"
1 2 LEU 0.748 0.099 12 0 "[ . 1 . ]"
1 3 GLY 0.450 0.079 1 0 "[ . 1 . ]"
1 4 CYS 0.375 0.061 14 0 "[ . 1 . ]"
1 5 ALA 0.377 0.106 14 0 "[ . 1 . ]"
1 6 ARG 0.089 0.045 10 0 "[ . 1 . ]"
1 7 VAL 0.743 0.102 12 0 "[ . 1 . ]"
1 8 LYS 6.176 0.435 7 0 "[ . 1 . ]"
1 9 GLU 0.106 0.027 6 0 "[ . 1 . ]"
1 10 ALA 0.011 0.011 11 0 "[ . 1 . ]"
1 11 CYS 0.061 0.033 4 0 "[ . 1 . ]"
1 12 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 13 PRO 0.299 0.078 16 0 "[ . 1 . ]"
1 14 TRP 0.332 0.078 16 0 "[ . 1 . ]"
1 15 GLU 0.329 0.070 13 0 "[ . 1 . ]"
1 16 TRP 0.563 0.112 11 0 "[ . 1 . ]"
1 17 PRO 0.005 0.005 2 0 "[ . 1 . ]"
1 18 CYS 0.237 0.106 14 0 "[ . 1 . ]"
1 19 CYS 0.370 0.061 14 0 "[ . 1 . ]"
1 20 SER 0.354 0.120 14 0 "[ . 1 . ]"
1 21 GLY 0.086 0.053 14 0 "[ . 1 . ]"
1 22 LEU 1.240 0.120 14 0 "[ . 1 . ]"
1 23 LYS 0.295 0.095 6 0 "[ . 1 . ]"
1 24 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 25 ASP 0.915 0.133 4 0 "[ . 1 . ]"
1 26 GLY 0.261 0.066 6 0 "[ . 1 . ]"
1 27 SER 1.146 0.082 12 0 "[ . 1 . ]"
1 28 GLU 1.323 0.082 12 0 "[ . 1 . ]"
1 29 CYS 0.281 0.060 4 0 "[ . 1 . ]"
1 30 HIS 0.614 0.133 4 0 "[ . 1 . ]"
1 31 PRO 0.106 0.049 17 0 "[ . 1 . ]"
1 32 GLN 0.125 0.045 6 0 "[ . 1 . ]"
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 1 TRP HA 1 1 TRP QB 2.000 . 4.500 2.437 2.196 2.546 . 0 0 "[ . 1 . ]" 1
2 1 1 TRP HA 1 1 TRP HE3 2.000 . 5.000 3.738 1.892 5.057 0.057 6 0 "[ . 1 . ]" 1
3 1 2 LEU H 1 2 LEU QB 2.000 . 3.500 2.447 1.956 3.159 . 0 0 "[ . 1 . ]" 1
4 1 2 LEU HA 1 2 LEU QB 2.000 . 4.500 2.430 2.276 2.548 . 0 0 "[ . 1 . ]" 1
5 1 2 LEU H 1 2 LEU QD 2.000 . 7.400 3.107 1.887 4.141 . 0 0 "[ . 1 . ]" 1
6 1 2 LEU HA 1 2 LEU QD 2.000 . 5.900 2.607 1.916 3.181 . 0 0 "[ . 1 . ]" 1
7 1 4 CYS H 1 4 CYS QB 2.000 . 6.000 3.007 2.425 3.350 . 0 0 "[ . 1 . ]" 1
8 1 4 CYS HA 1 4 CYS QB 2.000 . 4.500 2.241 2.181 2.539 . 0 0 "[ . 1 . ]" 1
9 1 5 ALA HA 1 5 ALA MB 2.000 . 4.500 2.137 2.113 2.155 . 0 0 "[ . 1 . ]" 1
10 1 5 ALA H 1 5 ALA MB 2.000 . 3.500 2.111 1.906 2.440 . 0 0 "[ . 1 . ]" 1
11 1 6 ARG HA 1 6 ARG QG 2.000 . 4.500 2.385 2.047 2.551 . 0 0 "[ . 1 . ]" 1
12 1 6 ARG H 1 6 ARG QD 2.000 . 7.000 3.697 2.203 4.783 . 0 0 "[ . 1 . ]" 1
13 1 6 ARG H 1 6 ARG HE 2.000 . 5.000 3.712 2.412 4.945 . 0 0 "[ . 1 . ]" 1
14 1 6 ARG HA 1 6 ARG QD 2.000 . 7.000 3.821 2.975 4.142 . 0 0 "[ . 1 . ]" 1
15 1 6 ARG H 1 6 ARG QB 2.000 . 4.500 2.385 1.952 2.727 . 0 0 "[ . 1 . ]" 1
16 1 6 ARG HA 1 6 ARG QB 2.000 . 4.500 2.393 2.305 2.550 . 0 0 "[ . 1 . ]" 1
17 1 6 ARG H 1 6 ARG QG 2.000 . 4.500 2.653 2.081 3.533 . 0 0 "[ . 1 . ]" 1
18 1 6 ARG QB 1 6 ARG QG 2.000 . 5.500 2.076 2.051 2.108 . 0 0 "[ . 1 . ]" 1
19 1 6 ARG QB 1 6 ARG QD 2.000 . 6.500 2.076 1.901 2.497 . 0 0 "[ . 1 . ]" 1
20 1 6 ARG QB 1 6 ARG HE 2.000 . 6.000 3.295 1.895 4.002 . 0 0 "[ . 1 . ]" 1
21 1 7 VAL H 1 7 VAL QG 2.000 . 5.900 2.070 1.802 2.412 . 0 0 "[ . 1 . ]" 1
22 1 7 VAL HB 1 7 VAL QG 2.000 . 5.900 1.893 1.881 1.913 . 0 0 "[ . 1 . ]" 1
23 1 7 VAL HA 1 7 VAL QG 2.000 . 5.900 2.146 1.983 2.340 . 0 0 "[ . 1 . ]" 1
24 1 8 LYS H 1 8 LYS HA 2.000 . 2.500 2.792 2.686 2.935 0.435 7 0 "[ . 1 . ]" 1
25 1 8 LYS QB 1 8 LYS QE 2.000 . 8.000 2.894 1.800 3.727 0.000 8 0 "[ . 1 . ]" 1
26 1 8 LYS HA 1 8 LYS QB 2.000 . 4.500 2.362 2.193 2.547 . 0 0 "[ . 1 . ]" 1
27 1 8 LYS QB 1 8 LYS QG 2.000 . 5.500 2.071 2.035 2.110 . 0 0 "[ . 1 . ]" 1
28 1 8 LYS H 1 8 LYS QG 2.000 . 4.500 2.954 1.798 4.100 0.002 4 0 "[ . 1 . ]" 1
29 1 8 LYS H 1 8 LYS QB 2.000 . 6.000 2.913 2.150 3.420 . 0 0 "[ . 1 . ]" 1
30 1 8 LYS HA 1 8 LYS QG 2.000 . 4.500 2.708 1.916 3.297 . 0 0 "[ . 1 . ]" 1
31 1 8 LYS H 1 8 LYS QD 2.000 . 7.000 4.266 2.734 5.402 . 0 0 "[ . 1 . ]" 1
32 1 9 GLU H 1 9 GLU QG 2.000 . 4.500 3.826 3.104 4.087 . 0 0 "[ . 1 . ]" 1
33 1 9 GLU HA 1 9 GLU QG 2.000 . 4.500 2.307 1.926 3.085 . 0 0 "[ . 1 . ]" 1
34 1 9 GLU HA 1 9 GLU QB 2.000 . 4.500 2.476 2.331 2.551 . 0 0 "[ . 1 . ]" 1
35 1 9 GLU QB 1 9 GLU QG 2.000 . 5.500 2.054 2.007 2.106 . 0 0 "[ . 1 . ]" 1
36 1 9 GLU H 1 9 GLU QB 2.000 . 4.500 2.312 1.965 2.647 . 0 0 "[ . 1 . ]" 1
37 1 10 ALA HA 1 10 ALA MB 2.000 . 4.500 2.128 2.108 2.152 . 0 0 "[ . 1 . ]" 1
38 1 10 ALA H 1 10 ALA MB 2.000 . 3.500 1.981 1.842 2.131 . 0 0 "[ . 1 . ]" 1
39 1 11 CYS H 1 11 CYS QB 2.000 . 6.000 2.621 2.084 3.001 . 0 0 "[ . 1 . ]" 1
40 1 11 CYS HA 1 11 CYS QB 2.000 . 4.500 2.199 2.177 2.275 . 0 0 "[ . 1 . ]" 1
41 1 13 PRO QB 1 13 PRO QD 2.000 . 7.000 2.829 2.782 2.909 . 0 0 "[ . 1 . ]" 1
42 1 13 PRO QB 1 13 PRO QG 2.000 . 5.500 1.957 1.947 1.961 . 0 0 "[ . 1 . ]" 1
43 1 13 PRO HA 1 13 PRO QD 2.000 . 6.000 3.416 3.383 3.481 . 0 0 "[ . 1 . ]" 1
44 1 14 TRP H 1 14 TRP QB 2.000 . 6.000 2.469 2.028 3.186 . 0 0 "[ . 1 . ]" 1
45 1 14 TRP HA 1 14 TRP QB 2.000 . 6.000 2.374 2.189 2.550 . 0 0 "[ . 1 . ]" 1
46 1 14 TRP HA 1 14 TRP HE3 2.000 . 5.000 4.073 1.860 5.032 0.032 7 0 "[ . 1 . ]" 1
47 1 15 GLU H 1 15 GLU QB 2.000 . 4.500 2.313 1.979 2.656 . 0 0 "[ . 1 . ]" 1
48 1 15 GLU HA 1 15 GLU QG 2.000 . 4.500 2.409 1.916 3.304 . 0 0 "[ . 1 . ]" 1
49 1 15 GLU HA 1 15 GLU QB 2.000 . 4.500 2.437 2.208 2.550 . 0 0 "[ . 1 . ]" 1
50 1 15 GLU H 1 15 GLU QG 2.000 . 4.500 3.509 1.873 4.115 . 0 0 "[ . 1 . ]" 1
51 1 16 TRP H 1 16 TRP QB 2.000 . 4.500 2.539 2.196 3.244 . 0 0 "[ . 1 . ]" 1
52 1 16 TRP HA 1 16 TRP HE3 2.000 . 5.000 3.550 1.843 5.055 0.055 4 0 "[ . 1 . ]" 1
53 1 16 TRP HA 1 16 TRP HD1 2.000 . 5.000 3.709 2.070 4.785 . 0 0 "[ . 1 . ]" 1
54 1 16 TRP H 1 16 TRP HD1 2.000 . 5.000 3.944 2.332 5.112 0.112 11 0 "[ . 1 . ]" 1
55 1 16 TRP HA 1 16 TRP QB 2.000 . 4.500 2.390 2.182 2.550 . 0 0 "[ . 1 . ]" 1
56 1 17 PRO QB 1 17 PRO QD 2.000 . 5.500 2.816 2.766 2.855 . 0 0 "[ . 1 . ]" 1
57 1 17 PRO HA 1 17 PRO QD 2.000 . 6.000 3.406 3.361 3.439 . 0 0 "[ . 1 . ]" 1
58 1 17 PRO QB 1 17 PRO QG 2.000 . 5.500 1.958 1.954 1.964 . 0 0 "[ . 1 . ]" 1
59 1 18 CYS H 1 18 CYS QB 2.000 . 4.500 2.375 2.008 2.970 . 0 0 "[ . 1 . ]" 1
60 1 18 CYS HA 1 18 CYS QB 2.000 . 4.500 2.464 2.317 2.533 . 0 0 "[ . 1 . ]" 1
61 1 19 CYS H 1 19 CYS QB 2.000 . 4.500 2.319 1.988 2.637 . 0 0 "[ . 1 . ]" 1
62 1 19 CYS HA 1 19 CYS QB 2.000 . 4.500 2.420 2.276 2.532 . 0 0 "[ . 1 . ]" 1
63 1 20 SER HA 1 20 SER QB 2.000 . 4.500 2.255 2.179 2.539 . 0 0 "[ . 1 . ]" 1
64 1 20 SER H 1 20 SER QB 2.000 . 3.500 2.302 1.966 2.755 . 0 0 "[ . 1 . ]" 1
65 1 22 LEU H 1 22 LEU HG 2.000 . 3.500 3.219 2.829 3.521 0.021 5 0 "[ . 1 . ]" 1
66 1 22 LEU QB 1 22 LEU QD 2.000 . 6.900 1.833 1.685 1.934 0.115 3 0 "[ . 1 . ]" 1
67 1 22 LEU HA 1 22 LEU QD 2.000 . 5.900 2.302 1.798 2.883 0.002 15 0 "[ . 1 . ]" 1
68 1 22 LEU HA 1 22 LEU QB 2.000 . 4.500 2.449 2.372 2.516 . 0 0 "[ . 1 . ]" 1
69 1 22 LEU H 1 22 LEU QD 2.000 . 7.400 3.371 2.908 3.692 . 0 0 "[ . 1 . ]" 1
70 1 22 LEU H 1 22 LEU QB 2.000 . 4.500 2.372 2.151 2.591 . 0 0 "[ . 1 . ]" 1
71 1 22 LEU QB 1 22 LEU HG 2.000 . 4.500 2.462 2.325 2.546 . 0 0 "[ . 1 . ]" 1
72 1 23 LYS H 1 23 LYS QB 2.000 . 4.500 2.651 2.296 2.981 . 0 0 "[ . 1 . ]" 1
73 1 23 LYS HA 1 23 LYS QG 2.000 . 6.000 2.600 1.942 3.348 . 0 0 "[ . 1 . ]" 1
74 1 23 LYS H 1 23 LYS QG 2.000 . 4.500 3.554 1.830 4.120 . 0 0 "[ . 1 . ]" 1
75 1 23 LYS HA 1 23 LYS QB 2.000 . 4.500 2.360 2.201 2.539 . 0 0 "[ . 1 . ]" 1
76 1 24 CYS H 1 24 CYS QB 2.000 . 4.500 2.097 1.922 2.427 . 0 0 "[ . 1 . ]" 1
77 1 24 CYS HA 1 24 CYS QB 2.000 . 6.000 2.486 2.394 2.550 . 0 0 "[ . 1 . ]" 1
78 1 25 ASP HA 1 25 ASP QB 2.000 . 4.500 2.428 2.202 2.547 . 0 0 "[ . 1 . ]" 1
79 1 25 ASP H 1 25 ASP QB 2.000 . 4.500 2.191 2.028 2.471 . 0 0 "[ . 1 . ]" 1
80 1 27 SER HA 1 27 SER QB 2.000 . 4.500 2.294 2.173 2.536 . 0 0 "[ . 1 . ]" 1
81 1 27 SER H 1 27 SER QB 2.000 . 4.500 3.023 2.620 3.309 . 0 0 "[ . 1 . ]" 1
82 1 28 GLU HA 1 28 GLU QG 2.000 . 4.500 2.327 2.065 2.531 . 0 0 "[ . 1 . ]" 1
83 1 28 GLU H 1 28 GLU QG 2.000 . 4.500 2.828 1.972 3.866 . 0 0 "[ . 1 . ]" 1
84 1 28 GLU HA 1 28 GLU QB 2.000 . 4.500 2.408 2.305 2.509 . 0 0 "[ . 1 . ]" 1
85 1 28 GLU H 1 28 GLU QB 2.000 . 6.000 2.348 2.063 2.675 . 0 0 "[ . 1 . ]" 1
86 1 29 CYS H 1 29 CYS QB 2.000 . 4.500 2.079 1.979 2.547 . 0 0 "[ . 1 . ]" 1
87 1 29 CYS HA 1 29 CYS QB 2.000 . 4.500 2.497 2.303 2.531 . 0 0 "[ . 1 . ]" 1
88 1 30 HIS HA 1 30 HIS HD2 2.000 . 5.000 3.280 2.270 4.022 . 0 0 "[ . 1 . ]" 1
89 1 30 HIS H 1 30 HIS QB 2.000 . 4.500 2.147 2.038 2.250 . 0 0 "[ . 1 . ]" 1
90 1 30 HIS H 1 30 HIS HD2 2.000 . 5.000 3.345 2.809 3.724 . 0 0 "[ . 1 . ]" 1
91 1 30 HIS HA 1 30 HIS QB 2.000 . 4.500 2.497 2.441 2.530 . 0 0 "[ . 1 . ]" 1
92 1 31 PRO QB 1 31 PRO QG 2.000 . 5.500 1.954 1.944 1.963 . 0 0 "[ . 1 . ]" 1
93 1 31 PRO QB 1 31 PRO QD 2.000 . 7.000 2.855 2.770 2.933 . 0 0 "[ . 1 . ]" 1
94 1 32 GLN H 1 32 GLN QB 2.000 . 4.500 2.549 1.931 3.311 . 0 0 "[ . 1 . ]" 1
95 1 32 GLN H 1 32 GLN QG 2.000 . 6.000 3.447 1.936 4.377 . 0 0 "[ . 1 . ]" 1
96 1 32 GLN HA 1 32 GLN QG 2.000 . 6.000 2.528 1.966 3.407 . 0 0 "[ . 1 . ]" 1
97 1 32 GLN HA 1 32 GLN QB 2.000 . 4.500 2.395 2.191 2.549 . 0 0 "[ . 1 . ]" 1
98 1 1 TRP HA 1 2 LEU H 2.000 . 2.500 2.396 2.210 2.599 0.099 12 0 "[ . 1 . ]" 1
99 1 1 TRP QB 1 2 LEU H 2.000 . 6.000 3.168 2.259 4.019 . 0 0 "[ . 1 . ]" 1
100 1 2 LEU QB 1 3 GLY H 2.000 . 4.500 2.610 1.801 3.719 . 0 0 "[ . 1 . ]" 1
101 1 2 LEU HA 1 3 GLY H 2.000 . 3.500 3.079 2.204 3.579 0.079 1 0 "[ . 1 . ]" 1
102 1 2 LEU H 1 3 GLY H 2.000 . 5.000 3.417 1.857 4.538 . 0 0 "[ . 1 . ]" 1
103 1 2 LEU QD 1 3 GLY H 2.000 . 7.400 3.545 2.594 4.423 . 0 0 "[ . 1 . ]" 1
104 1 3 GLY QA 1 4 CYS H 2.000 . 4.500 2.480 2.165 2.933 . 0 0 "[ . 1 . ]" 1
105 1 4 CYS H 1 5 ALA HA 2.000 . 5.000 4.894 4.240 5.054 0.054 14 0 "[ . 1 . ]" 1
106 1 4 CYS QB 1 5 ALA H 2.000 . 4.500 2.458 1.849 3.992 . 0 0 "[ . 1 . ]" 1
107 1 4 CYS QB 1 5 ALA MB 2.000 . 7.000 3.916 3.273 4.990 . 0 0 "[ . 1 . ]" 1
108 1 5 ALA H 1 6 ARG H 2.000 . 5.000 4.512 4.261 4.703 . 0 0 "[ . 1 . ]" 1
109 1 5 ALA MB 1 6 ARG H 2.000 . 4.500 2.854 1.808 3.561 . 0 0 "[ . 1 . ]" 1
110 1 5 ALA HA 1 6 ARG H 2.000 . 3.500 2.401 2.194 3.022 . 0 0 "[ . 1 . ]" 1
111 1 5 ALA MB 1 6 ARG HA 2.000 . 6.000 4.243 3.919 4.435 . 0 0 "[ . 1 . ]" 1
112 1 5 ALA HA 1 6 ARG HE 2.000 . 5.000 4.182 2.691 5.044 0.044 18 0 "[ . 1 . ]" 1
113 1 5 ALA HA 1 6 ARG QB 2.000 . 6.000 4.363 3.992 4.685 . 0 0 "[ . 1 . ]" 1
114 1 5 ALA HA 1 6 ARG QG 2.000 . 6.000 3.641 2.949 5.223 . 0 0 "[ . 1 . ]" 1
115 1 6 ARG QB 1 7 VAL QG 2.000 . 5.900 3.239 2.557 3.751 . 0 0 "[ . 1 . ]" 1
116 1 6 ARG H 1 7 VAL QG 2.000 . 7.400 5.191 4.747 5.428 . 0 0 "[ . 1 . ]" 1
117 1 6 ARG QG 1 7 VAL H 2.000 . 6.000 3.811 2.586 4.287 . 0 0 "[ . 1 . ]" 1
118 1 6 ARG HA 1 7 VAL HA 2.000 . 5.000 4.433 4.401 4.454 . 0 0 "[ . 1 . ]" 1
119 1 6 ARG HA 1 7 VAL QG 2.000 . 7.400 3.757 3.280 4.431 . 0 0 "[ . 1 . ]" 1
120 1 6 ARG QB 1 7 VAL H 2.000 . 3.500 2.082 1.819 2.982 . 0 0 "[ . 1 . ]" 1
121 1 6 ARG HA 1 7 VAL H 2.000 . 3.500 2.739 2.309 2.962 . 0 0 "[ . 1 . ]" 1
122 1 7 VAL QG 1 8 LYS HA 2.000 . 7.400 3.860 3.216 4.267 . 0 0 "[ . 1 . ]" 1
123 1 7 VAL HA 1 8 LYS QG 2.000 . 6.000 4.682 3.878 5.146 . 0 0 "[ . 1 . ]" 1
124 1 7 VAL HA 1 8 LYS H 2.000 . 3.500 2.927 2.563 3.557 0.057 2 0 "[ . 1 . ]" 1
125 1 7 VAL H 1 8 LYS H 2.000 . 3.500 3.332 2.371 3.602 0.102 12 0 "[ . 1 . ]" 1
126 1 7 VAL QG 1 8 LYS H 2.000 . 5.900 3.163 1.838 3.707 . 0 0 "[ . 1 . ]" 1
127 1 7 VAL QG 1 8 LYS QB 2.000 . 8.400 3.329 2.564 4.174 . 0 0 "[ . 1 . ]" 1
128 1 8 LYS HA 1 9 GLU H 2.000 . 3.500 3.128 2.702 3.519 0.019 4 0 "[ . 1 . ]" 1
129 1 8 LYS H 1 9 GLU H 2.000 . 3.500 2.159 1.791 3.145 0.009 12 0 "[ . 1 . ]" 1
130 1 9 GLU HA 1 10 ALA MB 2.000 . 4.500 3.783 3.706 3.863 . 0 0 "[ . 1 . ]" 1
131 1 9 GLU HA 1 10 ALA H 2.000 . 2.500 2.176 2.124 2.300 . 0 0 "[ . 1 . ]" 1
132 1 9 GLU QG 1 10 ALA H 2.000 . 6.000 2.972 2.203 4.081 . 0 0 "[ . 1 . ]" 1
133 1 9 GLU QB 1 10 ALA H 2.000 . 4.500 3.466 3.198 3.720 . 0 0 "[ . 1 . ]" 1
134 1 10 ALA H 1 11 CYS H 2.000 . 5.000 4.382 4.065 4.569 . 0 0 "[ . 1 . ]" 1
135 1 10 ALA HA 1 11 CYS H 2.000 . 3.500 2.264 2.214 2.409 . 0 0 "[ . 1 . ]" 1
136 1 10 ALA MB 1 11 CYS H 2.000 . 4.500 3.484 3.212 3.693 . 0 0 "[ . 1 . ]" 1
137 1 11 CYS QB 1 12 GLY QA 2.000 . 7.000 4.226 3.766 4.680 . 0 0 "[ . 1 . ]" 1
138 1 11 CYS QB 1 12 GLY H 2.000 . 4.500 2.866 2.108 3.863 . 0 0 "[ . 1 . ]" 1
139 1 11 CYS HA 1 12 GLY H 2.000 . 3.500 2.548 2.217 3.481 . 0 0 "[ . 1 . ]" 1
140 1 12 GLY QA 1 13 PRO QD 2.000 . 5.500 1.980 1.863 2.094 . 0 0 "[ . 1 . ]" 1
141 1 13 PRO QD 1 14 TRP H 2.000 . 6.000 2.914 2.476 4.627 . 0 0 "[ . 1 . ]" 1
142 1 13 PRO QB 1 14 TRP HD1 2.000 . 6.000 3.547 1.929 4.947 . 0 0 "[ . 1 . ]" 1
143 1 13 PRO HA 1 14 TRP H 2.000 . 3.500 3.440 2.919 3.578 0.078 16 0 "[ . 1 . ]" 1
144 1 13 PRO QB 1 14 TRP H 2.000 . 6.000 2.912 1.797 3.844 0.003 5 0 "[ . 1 . ]" 1
145 1 14 TRP H 1 15 GLU H 2.000 . 3.500 2.408 1.898 3.263 . 0 0 "[ . 1 . ]" 1
146 1 14 TRP HA 1 15 GLU H 2.000 . 5.000 3.139 2.847 3.531 . 0 0 "[ . 1 . ]" 1
147 1 15 GLU H 1 16 TRP H 2.000 . 5.000 3.633 2.016 4.592 . 0 0 "[ . 1 . ]" 1
148 1 15 GLU QG 1 16 TRP H 2.000 . 4.500 3.215 1.844 4.048 . 0 0 "[ . 1 . ]" 1
149 1 15 GLU QB 1 16 TRP H 2.000 . 4.500 2.137 1.838 3.602 . 0 0 "[ . 1 . ]" 1
150 1 15 GLU HA 1 16 TRP H 2.000 . 3.500 3.104 2.238 3.570 0.070 13 0 "[ . 1 . ]" 1
151 1 16 TRP QB 1 17 PRO QD 2.000 . 7.000 2.875 1.795 3.759 0.005 2 0 "[ . 1 . ]" 1
152 1 16 TRP H 1 17 PRO QD 2.000 . 6.000 4.097 2.858 4.383 . 0 0 "[ . 1 . ]" 1
153 1 16 TRP HA 1 17 PRO QG 2.000 . 6.000 3.898 3.791 4.132 . 0 0 "[ . 1 . ]" 1
154 1 16 TRP HA 1 17 PRO QD 2.000 . 4.500 1.987 1.878 2.213 . 0 0 "[ . 1 . ]" 1
155 1 16 TRP HA 1 17 PRO QB 2.000 . 6.000 4.600 4.538 4.740 . 0 0 "[ . 1 . ]" 1
156 1 17 PRO HA 1 18 CYS H 2.000 . 3.500 2.534 2.204 3.452 . 0 0 "[ . 1 . ]" 1
157 1 17 PRO QB 1 18 CYS H 2.000 . 4.500 2.806 1.813 3.750 . 0 0 "[ . 1 . ]" 1
158 1 18 CYS QB 1 19 CYS H 2.000 . 4.500 3.311 2.536 3.900 . 0 0 "[ . 1 . ]" 1
159 1 18 CYS H 1 19 CYS H 2.000 . 5.000 4.510 3.853 4.695 . 0 0 "[ . 1 . ]" 1
160 1 18 CYS HA 1 19 CYS H 2.000 . 2.500 2.348 2.226 2.536 0.036 6 0 "[ . 1 . ]" 1
161 1 19 CYS QB 1 20 SER H 2.000 . 3.500 2.413 1.828 3.056 . 0 0 "[ . 1 . ]" 1
162 1 19 CYS QB 1 20 SER QB 2.000 . 7.000 4.128 3.462 4.883 . 0 0 "[ . 1 . ]" 1
163 1 19 CYS HA 1 20 SER QB 2.000 . 6.000 4.438 4.110 4.966 . 0 0 "[ . 1 . ]" 1
164 1 19 CYS HA 1 20 SER HA 2.000 . 5.000 4.423 4.404 4.447 . 0 0 "[ . 1 . ]" 1
165 1 19 CYS H 1 20 SER H 2.000 . 5.000 4.622 4.413 4.701 . 0 0 "[ . 1 . ]" 1
166 1 19 CYS HA 1 20 SER H 2.000 . 3.500 2.556 2.278 2.848 . 0 0 "[ . 1 . ]" 1
167 1 20 SER H 1 21 GLY H 2.000 . 5.000 4.212 2.365 4.691 . 0 0 "[ . 1 . ]" 1
168 1 20 SER HA 1 21 GLY H 2.000 . 3.500 2.458 2.196 3.553 0.053 14 0 "[ . 1 . ]" 1
169 1 20 SER HA 1 21 GLY QA 2.000 . 6.000 4.083 3.977 4.428 . 0 0 "[ . 1 . ]" 1
170 1 20 SER QB 1 21 GLY H 2.000 . 4.500 3.329 2.702 3.880 . 0 0 "[ . 1 . ]" 1
171 1 21 GLY H 1 22 LEU H 2.000 . 3.500 2.333 1.875 2.862 . 0 0 "[ . 1 . ]" 1
172 1 21 GLY QA 1 22 LEU HG 2.000 . 6.000 3.711 3.089 4.276 . 0 0 "[ . 1 . ]" 1
173 1 21 GLY QA 1 22 LEU H 2.000 . 6.000 2.914 2.840 2.939 . 0 0 "[ . 1 . ]" 1
174 1 22 LEU QB 1 23 LYS H 2.000 . 4.500 2.775 2.124 3.499 . 0 0 "[ . 1 . ]" 1
175 1 22 LEU QD 1 23 LYS H 2.000 . 7.400 3.121 2.229 3.612 . 0 0 "[ . 1 . ]" 1
176 1 22 LEU H 1 23 LYS H 2.000 . 5.000 4.459 4.320 4.537 . 0 0 "[ . 1 . ]" 1
177 1 22 LEU HA 1 23 LYS H 2.000 . 2.500 2.381 2.209 2.595 0.095 6 0 "[ . 1 . ]" 1
178 1 23 LYS QB 1 24 CYS H 2.000 . 4.500 3.715 2.614 4.061 . 0 0 "[ . 1 . ]" 1
179 1 23 LYS HA 1 24 CYS QB 2.000 . 6.000 4.119 3.983 4.397 . 0 0 "[ . 1 . ]" 1
180 1 23 LYS QG 1 24 CYS H 2.000 . 6.000 3.477 2.140 4.354 . 0 0 "[ . 1 . ]" 1
181 1 23 LYS QG 1 24 CYS QB 2.000 . 7.000 4.536 3.558 5.454 . 0 0 "[ . 1 . ]" 1
182 1 23 LYS HA 1 24 CYS H 2.000 . 3.500 2.265 2.205 2.733 . 0 0 "[ . 1 . ]" 1
183 1 24 CYS HA 1 25 ASP H 2.000 . 3.500 2.264 2.212 2.349 . 0 0 "[ . 1 . ]" 1
184 1 25 ASP QB 1 26 GLY H 2.000 . 6.000 3.518 1.763 4.062 0.037 18 0 "[ . 1 . ]" 1
185 1 25 ASP HA 1 26 GLY H 2.000 . 3.500 2.914 2.380 3.556 0.056 17 0 "[ . 1 . ]" 1
186 1 26 GLY QA 1 27 SER H 2.000 . 4.500 2.644 2.405 2.940 . 0 0 "[ . 1 . ]" 1
187 1 26 GLY H 1 27 SER H 2.000 . 3.500 2.865 1.927 3.525 0.025 14 0 "[ . 1 . ]" 1
188 1 27 SER QB 1 28 GLU H 2.000 . 6.000 2.816 2.045 3.895 . 0 0 "[ . 1 . ]" 1
189 1 27 SER HA 1 28 GLU HA 2.000 . 5.000 4.634 4.499 4.722 . 0 0 "[ . 1 . ]" 1
190 1 27 SER HA 1 28 GLU H 2.000 . 3.500 3.506 3.211 3.582 0.082 12 0 "[ . 1 . ]" 1
191 1 27 SER H 1 28 GLU H 2.000 . 3.500 2.099 1.797 2.811 0.003 14 0 "[ . 1 . ]" 1
192 1 27 SER QB 1 28 GLU HA 2.000 . 6.000 4.176 3.865 4.528 . 0 0 "[ . 1 . ]" 1
193 1 27 SER QB 1 28 GLU QG 2.000 . 7.000 3.261 2.525 5.394 . 0 0 "[ . 1 . ]" 1
194 1 28 GLU QG 1 29 CYS H 2.000 . 6.000 3.923 2.539 4.373 . 0 0 "[ . 1 . ]" 1
195 1 28 GLU QB 1 29 CYS H 2.000 . 4.500 3.128 2.641 3.706 . 0 0 "[ . 1 . ]" 1
196 1 28 GLU HA 1 29 CYS H 2.000 . 3.500 2.274 2.203 2.415 . 0 0 "[ . 1 . ]" 1
197 1 29 CYS HA 1 30 HIS HD2 2.000 . 5.000 4.268 3.645 4.724 . 0 0 "[ . 1 . ]" 1
198 1 29 CYS H 1 30 HIS H 2.000 . 5.000 4.507 4.274 4.664 . 0 0 "[ . 1 . ]" 1
199 1 29 CYS QB 1 30 HIS H 2.000 . 6.000 3.535 3.003 3.836 . 0 0 "[ . 1 . ]" 1
200 1 29 CYS HA 1 30 HIS H 2.000 . 2.500 2.240 2.208 2.312 . 0 0 "[ . 1 . ]" 1
201 1 30 HIS HA 1 31 PRO QD 2.000 . 3.500 2.084 1.928 2.241 . 0 0 "[ . 1 . ]" 1
202 1 30 HIS HA 1 31 PRO QB 2.000 . 6.000 4.589 4.549 4.653 . 0 0 "[ . 1 . ]" 1
203 1 30 HIS HA 1 31 PRO QG 2.000 . 6.000 4.018 3.829 4.177 . 0 0 "[ . 1 . ]" 1
204 1 30 HIS QB 1 31 PRO QD 2.000 . 5.500 2.208 1.827 3.081 . 0 0 "[ . 1 . ]" 1
205 1 31 PRO QD 1 32 GLN H 2.000 . 6.000 4.395 2.886 5.013 . 0 0 "[ . 1 . ]" 1
206 1 31 PRO QB 1 32 GLN H 2.000 . 4.500 3.590 2.846 4.016 . 0 0 "[ . 1 . ]" 1
207 1 31 PRO HA 1 32 GLN H 2.000 . 3.500 2.509 2.215 3.271 . 0 0 "[ . 1 . ]" 1
208 1 31 PRO HA 1 32 GLN HA 2.000 . 5.000 4.563 4.400 4.939 . 0 0 "[ . 1 . ]" 1
209 1 1 TRP QB 1 3 GLY H 2.000 . 6.000 4.608 3.043 5.409 . 0 0 "[ . 1 . ]" 1
210 1 2 LEU QB 1 4 CYS H 2.000 . 6.000 4.570 2.495 5.391 . 0 0 "[ . 1 . ]" 1
211 1 4 CYS QB 1 6 ARG QG 2.000 . 7.000 5.198 4.553 5.484 . 0 0 "[ . 1 . ]" 1
212 1 5 ALA MB 1 9 GLU QB 2.000 . 5.500 2.415 1.834 3.245 . 0 0 "[ . 1 . ]" 1
213 1 6 ARG QB 1 8 LYS H 2.000 . 4.500 3.383 2.498 3.880 . 0 0 "[ . 1 . ]" 1
214 1 6 ARG H 1 9 GLU QB 2.000 . 4.500 2.382 1.800 2.978 . 1 0 "[ . 1 . ]" 1
215 1 11 CYS HA 1 15 GLU QG 2.000 . 6.000 4.389 2.752 5.313 . 0 0 "[ . 1 . ]" 1
216 1 11 CYS HA 1 15 GLU QB 2.000 . 6.000 3.414 1.779 4.636 0.021 10 0 "[ . 1 . ]" 1
217 1 12 GLY H 1 15 GLU QB 2.000 . 4.500 3.020 1.857 4.076 . 0 0 "[ . 1 . ]" 1
218 1 12 GLY H 1 15 GLU H 2.000 . 5.000 3.804 3.134 4.968 . 0 0 "[ . 1 . ]" 1
219 1 12 GLY H 1 15 GLU QG 2.000 . 6.000 4.349 2.205 5.419 . 0 0 "[ . 1 . ]" 1
220 1 13 PRO HA 1 15 GLU H 2.000 . 5.000 4.332 3.686 4.834 . 0 0 "[ . 1 . ]" 1
221 1 18 CYS QB 1 22 LEU QB 2.000 . 5.500 2.893 1.730 3.589 0.070 11 0 "[ . 1 . ]" 1
222 1 18 CYS QB 1 22 LEU QD 2.000 . 6.900 3.691 2.133 4.520 . 0 0 "[ . 1 . ]" 1
223 1 18 CYS QB 1 22 LEU H 2.000 . 6.000 4.387 3.710 5.080 . 0 0 "[ . 1 . ]" 1
224 1 19 CYS H 1 22 LEU QD 2.000 . 5.900 2.902 1.972 3.934 . 0 0 "[ . 1 . ]" 1
225 1 19 CYS HA 1 22 LEU QD 2.000 . 7.400 4.303 3.680 4.773 . 0 0 "[ . 1 . ]" 1
226 1 19 CYS HB2 1 22 LEU QD 2.000 . 5.900 2.198 1.763 3.160 0.037 16 0 "[ . 1 . ]" 1
227 1 19 CYS H 1 22 LEU QB 2.000 . 6.000 3.499 2.678 4.765 . 0 0 "[ . 1 . ]" 1
228 1 20 SER HA 1 22 LEU H 2.000 . 3.500 3.416 3.146 3.620 0.120 14 0 "[ . 1 . ]" 1
229 1 20 SER H 1 22 LEU QD 2.000 . 7.400 4.467 3.754 5.230 . 0 0 "[ . 1 . ]" 1
230 1 23 LYS QG 1 25 ASP QB 2.000 . 7.000 4.540 2.966 5.498 . 0 0 "[ . 1 . ]" 1
231 1 25 ASP HA 1 27 SER H 2.000 . 5.000 4.939 4.637 5.057 0.057 6 0 "[ . 1 . ]" 1
232 1 25 ASP H 1 28 GLU H 2.000 . 5.000 4.335 3.293 5.029 0.029 3 0 "[ . 1 . ]" 1
233 1 25 ASP H 1 29 CYS HA 2.000 . 5.000 3.615 2.893 4.111 . 0 0 "[ . 1 . ]" 1
234 1 26 GLY H 1 28 GLU H 2.000 . 5.000 4.544 3.836 5.066 0.066 6 0 "[ . 1 . ]" 1
235 1 28 GLU H 1 30 HIS HD2 2.000 . 5.000 4.093 3.269 5.015 0.015 4 0 "[ . 1 . ]" 1
236 1 28 GLU QB 1 30 HIS HE1 2.000 . 6.000 5.017 4.306 5.379 . 0 0 "[ . 1 . ]" 1
237 1 28 GLU QB 1 30 HIS HD2 2.000 . 6.000 3.207 2.085 4.478 . 0 0 "[ . 1 . ]" 1
238 1 4 CYS QB 1 18 CYS HA 2.000 . 6.000 3.572 2.695 5.331 . 0 0 "[ . 1 . ]" 1
239 1 4 CYS QB 1 19 CYS H 2.000 . 4.500 2.880 2.042 4.106 . 0 0 "[ . 1 . ]" 1
240 1 4 CYS QB 1 17 PRO QB 2.000 . 7.000 4.582 3.529 5.431 . 0 0 "[ . 1 . ]" 1
241 1 4 CYS QB 1 17 PRO QG 2.000 . 7.000 4.156 3.060 4.856 . 0 0 "[ . 1 . ]" 1
242 1 4 CYS QB 1 19 CYS HA 2.000 . 4.500 2.620 1.994 4.009 . 0 0 "[ . 1 . ]" 1
243 1 4 CYS QB 1 20 SER H 2.000 . 6.000 4.702 4.236 5.370 . 0 0 "[ . 1 . ]" 1
244 1 4 CYS HA 1 19 CYS HA 2.000 . 5.000 4.697 2.281 5.061 0.061 14 0 "[ . 1 . ]" 1
245 1 4 CYS QB 1 19 CYS QB 2.000 . 7.000 3.505 2.487 4.388 . 0 0 "[ . 1 . ]" 1
246 1 5 ALA MB 1 18 CYS H 2.000 . 6.000 3.845 3.413 4.314 . 0 0 "[ . 1 . ]" 1
247 1 5 ALA MB 1 11 CYS QB 2.000 . 5.500 2.733 2.472 2.983 . 0 0 "[ . 1 . ]" 1
248 1 5 ALA MB 1 18 CYS HA 2.000 . 4.500 1.895 1.694 2.130 0.106 14 0 "[ . 1 . ]" 1
249 1 5 ALA MB 1 16 TRP HD1 2.000 . 6.000 4.247 2.144 4.911 . 0 0 "[ . 1 . ]" 1
250 1 5 ALA H 1 19 CYS H 2.000 . 3.500 3.020 2.044 3.516 0.016 7 0 "[ . 1 . ]" 1
251 1 5 ALA HA 1 11 CYS QB 2.000 . 6.000 5.233 5.038 5.409 . 0 0 "[ . 1 . ]" 1
252 1 5 ALA MB 1 16 TRP QB 2.000 . 5.500 3.099 2.468 3.700 . 0 0 "[ . 1 . ]" 1
253 1 5 ALA MB 1 19 CYS H 2.000 . 4.500 3.350 2.392 3.592 . 0 0 "[ . 1 . ]" 1
254 1 5 ALA H 1 18 CYS HA 2.000 . 3.500 2.345 1.842 3.230 . 0 0 "[ . 1 . ]" 1
255 1 6 ARG HA 1 19 CYS QB 2.000 . 6.000 4.155 3.170 5.070 . 0 0 "[ . 1 . ]" 1
256 1 6 ARG HA 1 22 LEU QD 2.000 . 5.900 2.766 1.847 3.631 . 0 0 "[ . 1 . ]" 1
257 1 6 ARG H 1 22 LEU QD 2.000 . 7.400 4.537 3.451 5.406 . 0 0 "[ . 1 . ]" 1
258 1 6 ARG HA 1 19 CYS H 2.000 . 5.000 4.439 3.833 5.045 0.045 10 0 "[ . 1 . ]" 1
259 1 7 VAL HA 1 29 CYS H 2.000 . 5.000 4.268 2.749 4.992 . 0 0 "[ . 1 . ]" 1
260 1 7 VAL HA 1 29 CYS HA 2.000 . 5.000 4.688 3.923 5.055 0.055 14 0 "[ . 1 . ]" 1
261 1 7 VAL HA 1 22 LEU QD 2.000 . 5.900 2.664 1.925 3.712 . 0 0 "[ . 1 . ]" 1
262 1 7 VAL HA 1 29 CYS QB 2.000 . 4.500 2.521 1.783 3.254 0.017 4 0 "[ . 1 . ]" 1
263 1 7 VAL QG 1 31 PRO QB 2.000 . 8.400 2.805 1.873 3.702 . 0 0 "[ . 1 . ]" 1
264 1 7 VAL QG 1 29 CYS QB 2.000 . 6.900 3.452 2.708 4.067 . 0 0 "[ . 1 . ]" 1
265 1 7 VAL H 1 22 LEU QD 2.000 . 5.900 3.159 2.383 3.868 . 0 0 "[ . 1 . ]" 1
266 1 7 VAL QG 1 31 PRO HA 2.000 . 7.400 3.283 2.854 4.031 . 0 0 "[ . 1 . ]" 1
267 1 7 VAL QG 1 32 GLN H 2.000 . 7.400 4.934 4.414 5.406 . 0 0 "[ . 1 . ]" 1
268 1 7 VAL QG 1 30 HIS HA 2.000 . 5.900 2.957 2.452 4.177 . 0 0 "[ . 1 . ]" 1
269 1 8 LYS HA 1 28 GLU HA 2.000 . 5.000 4.950 4.712 5.039 0.039 8 0 "[ . 1 . ]" 1
270 1 8 LYS HA 1 28 GLU QB 2.000 . 4.500 3.312 2.785 4.029 . 0 0 "[ . 1 . ]" 1
271 1 8 LYS H 1 29 CYS QB 2.000 . 6.000 3.351 2.278 4.912 . 0 0 "[ . 1 . ]" 1
272 1 8 LYS H 1 22 LEU QD 2.000 . 7.400 4.467 3.936 5.267 . 0 0 "[ . 1 . ]" 1
273 1 8 LYS H 1 29 CYS H 2.000 . 5.000 4.228 3.365 5.060 0.060 4 0 "[ . 1 . ]" 1
274 1 8 LYS HA 1 29 CYS H 2.000 . 5.000 4.704 4.023 5.013 0.013 6 0 "[ . 1 . ]" 1
275 1 9 GLU H 1 29 CYS H 2.000 . 5.000 3.239 2.532 4.070 . 0 0 "[ . 1 . ]" 1
276 1 9 GLU H 1 28 GLU HA 2.000 . 5.000 4.252 3.410 5.027 0.027 6 0 "[ . 1 . ]" 1
277 1 9 GLU H 1 29 CYS QB 2.000 . 6.000 3.074 2.043 4.446 . 0 0 "[ . 1 . ]" 1
278 1 10 ALA H 1 28 GLU HA 2.000 . 5.000 4.433 3.673 5.011 0.011 11 0 "[ . 1 . ]" 1
279 1 10 ALA HA 1 28 GLU HA 2.000 . 3.500 2.508 1.850 3.173 . 0 0 "[ . 1 . ]" 1
280 1 10 ALA MB 1 27 SER QB 2.000 . 7.000 3.921 2.901 4.941 . 0 0 "[ . 1 . ]" 1
281 1 10 ALA HA 1 29 CYS H 2.000 . 5.000 4.037 3.486 4.527 . 0 0 "[ . 1 . ]" 1
282 1 10 ALA HA 1 28 GLU QG 2.000 . 6.000 3.217 2.290 4.333 . 0 0 "[ . 1 . ]" 1
283 1 10 ALA MB 1 28 GLU HA 2.000 . 6.000 4.010 3.075 4.708 . 0 0 "[ . 1 . ]" 1
284 1 11 CYS H 1 27 SER QB 2.000 . 6.000 4.825 4.066 5.383 . 0 0 "[ . 1 . ]" 1
285 1 11 CYS H 1 28 GLU QG 2.000 . 6.000 4.538 3.565 5.107 . 0 0 "[ . 1 . ]" 1
286 1 11 CYS H 1 27 SER HA 2.000 . 5.000 4.127 3.183 4.509 . 0 0 "[ . 1 . ]" 1
287 1 11 CYS H 1 28 GLU HA 2.000 . 3.500 3.041 2.474 3.533 0.033 4 0 "[ . 1 . ]" 1
288 1 11 CYS QB 1 18 CYS H 2.000 . 6.000 4.246 3.207 5.425 . 0 0 "[ . 1 . ]" 1
289 1 11 CYS QB 1 28 GLU HA 2.000 . 6.000 4.539 3.654 5.152 . 0 0 "[ . 1 . ]" 1
290 1 11 CYS QB 1 17 PRO HA 2.000 . 6.000 4.269 2.281 5.288 . 0 0 "[ . 1 . ]" 1
291 1 11 CYS H 1 29 CYS H 2.000 . 5.000 3.636 2.836 4.335 . 0 0 "[ . 1 . ]" 1
292 1 22 LEU QD 1 31 PRO QB 2.000 . 6.900 3.170 2.348 3.788 . 0 0 "[ . 1 . ]" 1
293 1 22 LEU QB 1 29 CYS QB 2.000 . 5.500 2.691 1.803 3.317 . 0 0 "[ . 1 . ]" 1
294 1 22 LEU HG 1 31 PRO HA 2.000 . 5.000 3.629 2.458 4.741 . 0 0 "[ . 1 . ]" 1
295 1 22 LEU QD 1 29 CYS QB 2.000 . 6.900 2.380 1.945 2.831 . 0 0 "[ . 1 . ]" 1
296 1 22 LEU QD 1 29 CYS HA 2.000 . 5.900 4.052 3.735 4.357 . 0 0 "[ . 1 . ]" 1
297 1 22 LEU QD 1 30 HIS HA 2.000 . 7.400 3.617 3.324 4.164 . 0 0 "[ . 1 . ]" 1
298 1 22 LEU QD 1 31 PRO HA 2.000 . 5.900 2.079 1.751 2.695 0.049 17 0 "[ . 1 . ]" 1
299 1 22 LEU HA 1 32 GLN H 2.000 . 3.500 2.782 2.050 3.545 0.045 3 0 "[ . 1 . ]" 1
300 1 22 LEU HA 1 31 PRO QD 2.000 . 6.000 5.387 5.287 5.437 . 0 0 "[ . 1 . ]" 1
301 1 22 LEU QD 1 30 HIS H 2.000 . 7.400 3.735 3.278 4.285 . 0 0 "[ . 1 . ]" 1
302 1 22 LEU QD 1 32 GLN H 2.000 . 5.900 3.312 2.186 3.980 . 0 0 "[ . 1 . ]" 1
303 1 22 LEU HA 1 31 PRO HA 2.000 . 3.500 3.076 2.533 3.430 . 0 0 "[ . 1 . ]" 1
304 1 22 LEU HA 1 31 PRO QB 2.000 . 6.000 4.838 4.130 5.200 . 0 0 "[ . 1 . ]" 1
305 1 22 LEU HA 1 32 GLN HA 2.000 . 5.000 4.357 3.574 5.045 0.045 6 0 "[ . 1 . ]" 1
306 1 22 LEU QB 1 30 HIS H 2.000 . 6.000 4.025 3.286 4.633 . 0 0 "[ . 1 . ]" 1
307 1 22 LEU HA 1 32 GLN QB 2.000 . 6.000 3.953 2.703 5.145 . 0 0 "[ . 1 . ]" 1
308 1 23 LYS H 1 30 HIS H 2.000 . 3.500 3.006 1.877 3.523 0.023 14 0 "[ . 1 . ]" 1
309 1 23 LYS QB 1 30 HIS H 2.000 . 6.000 4.303 3.181 4.922 . 0 0 "[ . 1 . ]" 1
310 1 23 LYS QG 1 32 GLN HA 2.000 . 6.000 4.527 2.428 5.421 . 0 0 "[ . 1 . ]" 1
311 1 23 LYS H 1 29 CYS QB 2.000 . 6.000 4.381 3.247 5.070 . 0 0 "[ . 1 . ]" 1
312 1 23 LYS H 1 32 GLN H 2.000 . 5.000 3.574 2.594 5.014 0.014 16 0 "[ . 1 . ]" 1
313 1 24 CYS HA 1 29 CYS HA 2.000 . 3.500 2.153 1.828 2.703 . 0 0 "[ . 1 . ]" 1
314 1 24 CYS HA 1 30 HIS H 2.000 . 5.000 2.836 2.143 3.595 . 0 0 "[ . 1 . ]" 1
315 1 25 ASP QB 1 30 HIS HD2 2.000 . 4.500 2.936 1.739 3.988 0.061 4 0 "[ . 1 . ]" 1
316 1 25 ASP H 1 30 HIS QB 2.000 . 6.000 2.886 2.399 3.619 . 0 0 "[ . 1 . ]" 1
317 1 25 ASP QB 1 30 HIS QB 2.000 . 7.000 2.355 1.804 3.202 . 0 0 "[ . 1 . ]" 1
318 1 25 ASP H 1 30 HIS H 2.000 . 5.000 2.969 2.497 3.547 . 0 0 "[ . 1 . ]" 1
319 1 25 ASP H 1 30 HIS HD2 2.000 . 5.000 2.983 1.853 4.187 . 0 0 "[ . 1 . ]" 1
320 1 25 ASP H 1 30 HIS HA 2.000 . 5.000 4.986 4.725 5.133 0.133 4 0 "[ . 1 . ]" 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 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 4 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 18 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 19 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 24 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 29 CYS 0.000 0.000 . 0 "[ . 1 . ]"
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 CYS SG 1 19 CYS SG 2.020 . 2.040 2.019 2.018 2.021 . 0 0 "[ . 1 . ]" 2
2 1 4 CYS CB 1 19 CYS SG 2.990 2.490 3.490 3.022 3.001 3.030 . 0 0 "[ . 1 . ]" 2
3 1 4 CYS SG 1 19 CYS CB 2.990 2.490 3.490 3.025 3.014 3.043 . 0 0 "[ . 1 . ]" 2
4 1 11 CYS SG 1 24 CYS SG 2.020 . 2.040 2.020 2.019 2.022 . 0 0 "[ . 1 . ]" 2
5 1 11 CYS CB 1 24 CYS SG 2.990 2.490 3.490 3.033 3.021 3.046 . 0 0 "[ . 1 . ]" 2
6 1 11 CYS SG 1 24 CYS CB 2.990 2.490 3.490 3.026 3.020 3.035 . 0 0 "[ . 1 . ]" 2
7 1 18 CYS SG 1 29 CYS SG 2.020 . 2.040 2.020 2.019 2.021 . 0 0 "[ . 1 . ]" 2
8 1 18 CYS CB 1 29 CYS SG 2.990 2.490 3.490 3.024 3.019 3.029 . 0 0 "[ . 1 . ]" 2
9 1 18 CYS SG 1 29 CYS CB 2.990 2.490 3.490 3.026 3.020 3.034 . 0 0 "[ . 1 . ]" 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 6
_Distance_constraint_stats_list.Viol_count 26
_Distance_constraint_stats_list.Viol_total 8.713
_Distance_constraint_stats_list.Viol_max 0.052
_Distance_constraint_stats_list.Viol_rms 0.0106
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0045
_Distance_constraint_stats_list.Viol_average_violations_only 0.0186
_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 9 GLU 0.228 0.052 10 0 "[ . 1 . ]"
1 11 CYS 0.095 0.038 14 0 "[ . 1 . ]"
1 23 LYS 0.160 0.033 7 0 "[ . 1 . ]"
1 27 SER 0.095 0.038 14 0 "[ . 1 . ]"
1 29 CYS 0.228 0.052 10 0 "[ . 1 . ]"
1 30 HIS 0.160 0.033 7 0 "[ . 1 . ]"
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 9 GLU O 1 29 CYS H 2.000 . 2.300 2.293 2.204 2.352 0.052 10 0 "[ . 1 . ]" 3
2 1 9 GLU O 1 29 CYS N 2.700 2.400 3.300 3.192 2.983 3.301 0.001 13 0 "[ . 1 . ]" 3
3 1 11 CYS H 1 27 SER O 2.000 . 2.300 2.194 2.077 2.338 0.038 14 0 "[ . 1 . ]" 3
4 1 11 CYS N 1 27 SER O 2.700 2.400 3.300 2.976 2.706 3.269 . 0 0 "[ . 1 . ]" 3
5 1 23 LYS O 1 30 HIS H 2.000 . 2.300 2.271 2.093 2.333 0.033 7 0 "[ . 1 . ]" 3
6 1 23 LYS O 1 30 HIS N 2.700 2.400 3.300 3.148 2.779 3.265 . 0 0 "[ . 1 . ]" 3
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