NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
633171 |
6e5h   |
30496 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6e5h
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 336
_Distance_constraint_stats_list.Viol_count 203
_Distance_constraint_stats_list.Viol_total 487.707
_Distance_constraint_stats_list.Viol_max 0.835
_Distance_constraint_stats_list.Viol_rms 0.0736
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0145
_Distance_constraint_stats_list.Viol_average_violations_only 0.2402
_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 ASN 0.000 0.000 . 0 "[ . 1]"
1 2 ASP 1.366 0.469 6 0 "[ . 1]"
1 3 LYS 1.366 0.469 6 0 "[ . 1]"
1 4 CYS 1.094 0.391 4 0 "[ . 1]"
1 5 LYS 3.124 0.692 6 2 "[ .+ -1]"
1 6 GLU 2.060 0.423 5 0 "[ . 1]"
1 7 LEU 5.110 0.470 1 0 "[ . 1]"
1 8 LYS 2.966 0.510 6 1 "[ .+ 1]"
1 9 LYS 0.099 0.099 9 0 "[ . 1]"
1 10 ARG 3.446 0.631 4 2 "[ +- 1]"
1 11 TYR 2.962 0.631 4 2 "[ +- 1]"
1 12 ABA 0.000 0.000 . 0 "[ . 1]"
1 13 GLY 0.000 0.000 . 0 "[ . 1]"
1 14 CYS 0.000 0.000 . 0 "[ . 1]"
1 15 GLU 2.300 0.575 2 1 "[ + . 1]"
1 16 VAL 10.799 0.686 1 10 [+***-*****]
1 17 ARG 8.205 0.686 1 10 [+***-*****]
1 18 CYS 4.691 0.835 5 3 "[ + *- 1]"
1 19 ASP 1.206 0.241 6 0 "[ . 1]"
1 20 DPR 7.736 0.835 5 3 "[ + *- 1]"
1 21 PRO 2.434 0.301 3 0 "[ . 1]"
1 22 ARG 1.000 0.501 7 1 "[ . + 1]"
1 23 TYR 3.966 0.391 4 0 "[ . 1]"
1 24 GLU 6.007 0.543 2 1 "[ + . 1]"
1 25 VAL 5.822 0.634 2 2 "[ + . - 1]"
1 26 HIS 2.912 0.575 2 1 "[ + . 1]"
1 27 CYS 0.537 0.085 8 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 20 DPR HB2 1 20 DPR HB3 1.835 . 2.256 1.766 1.765 1.767 . 0 0 "[ . 1]" 1
2 1 20 DPR HD2 1 20 DPR HD3 1.855 . 2.285 1.775 1.773 1.777 . 0 0 "[ . 1]" 1
3 1 24 GLU HA 1 25 VAL H 2.008 . 2.512 2.164 2.131 2.218 . 0 0 "[ . 1]" 1
4 1 15 GLU HA 1 16 VAL H 2.013 . 2.520 2.156 2.124 2.228 . 0 0 "[ . 1]" 1
5 1 17 ARG HA 1 18 CYS H 2.037 . 2.556 2.143 2.126 2.222 . 0 0 "[ . 1]" 1
6 1 25 VAL HA 1 26 HIS H 2.060 . 2.590 2.141 2.122 2.155 . 0 0 "[ . 1]" 1
7 1 26 HIS HA 1 27 CYS H 2.104 . 2.657 2.181 2.152 2.219 . 0 0 "[ . 1]" 1
8 1 22 ARG HA 1 23 TYR H 2.127 . 2.693 2.210 2.151 2.353 . 0 0 "[ . 1]" 1
9 1 23 TYR HA 1 24 GLU H 2.133 . 2.702 2.169 2.105 2.275 . 0 0 "[ . 1]" 1
10 1 16 VAL HA 1 17 ARG H 2.137 . 2.708 2.125 2.089 2.164 . 0 0 "[ . 1]" 1
11 1 7 LEU HA 1 7 LEU HG 2.142 . 2.715 3.026 2.868 3.123 0.408 10 0 "[ . 1]" 1
12 1 19 ASP HA 1 20 DPR HD3 2.148 . 2.725 2.646 2.191 2.918 0.193 1 0 "[ . 1]" 1
13 1 4 CYS H 1 4 CYS QB 2.180 . 2.774 2.282 2.242 2.385 . 0 0 "[ . 1]" 1
14 1 20 DPR HA 1 21 PRO HD2 2.186 . 2.784 2.177 2.103 2.266 . 0 0 "[ . 1]" 1
15 1 14 CYS HA 1 15 GLU H 2.242 . 2.870 2.332 2.201 2.548 . 0 0 "[ . 1]" 1
16 1 18 CYS H 1 18 CYS HA 2.248 . 2.880 2.918 2.873 2.938 0.058 6 0 "[ . 1]" 1
17 1 20 DPR HA 1 21 PRO HD3 2.254 . 2.889 2.215 2.115 2.323 . 0 0 "[ . 1]" 1
18 1 22 ARG H 1 22 ARG QB 2.257 . 2.894 2.490 2.440 2.565 . 0 0 "[ . 1]" 1
19 1 11 TYR HB2 1 11 TYR QD 2.270 . 2.914 2.334 2.314 2.378 . 0 0 "[ . 1]" 1
20 1 25 VAL MG1 1 25 VAL MG2 2.274 . 2.921 2.089 2.084 2.094 . 0 0 "[ . 1]" 1
21 1 23 TYR HB3 1 23 TYR QD 2.294 . 2.952 2.435 2.375 2.506 . 0 0 "[ . 1]" 1
22 1 25 VAL HB 1 25 VAL MG2 2.302 . 2.965 2.132 2.130 2.133 . 0 0 "[ . 1]" 1
23 1 23 TYR HB2 1 23 TYR QD 2.306 . 2.971 2.358 2.304 2.413 . 0 0 "[ . 1]" 1
24 1 3 LYS H 1 3 LYS QB 2.307 . 2.972 2.373 2.232 2.474 . 0 0 "[ . 1]" 1
25 1 20 DPR HA 1 20 DPR HB3 2.310 . 2.977 2.883 2.731 2.955 . 0 0 "[ . 1]" 1
26 1 22 ARG HA 1 22 ARG QB 2.311 . 2.979 2.369 2.342 2.393 . 0 0 "[ . 1]" 1
27 1 6 GLU H 1 6 GLU QB 2.314 . 2.984 2.336 2.191 2.487 . 0 0 "[ . 1]" 1
28 1 5 LYS H 1 5 LYS QB 2.319 . 2.991 2.342 2.198 2.467 . 0 0 "[ . 1]" 1
29 1 15 GLU HA 1 15 GLU QB 2.330 . 3.009 2.358 2.338 2.384 . 0 0 "[ . 1]" 1
30 1 13 GLY H 1 13 GLY HA2 2.336 . 3.018 2.523 2.342 2.939 . 0 0 "[ . 1]" 1
31 1 11 TYR HB3 1 14 CYS HB2 2.338 . 3.021 1.981 1.875 2.144 . 0 0 "[ . 1]" 1
32 1 2 ASP HA 1 3 LYS H 2.344 . 3.031 2.747 2.132 3.500 0.469 6 0 "[ . 1]" 1
33 1 25 VAL HB 1 25 VAL MG1 2.345 . 3.032 2.130 2.128 2.132 . 0 0 "[ . 1]" 1
34 1 4 CYS HA 1 4 CYS QB 2.345 . 3.033 2.366 2.327 2.405 . 0 0 "[ . 1]" 1
35 1 15 GLU H 1 15 GLU QB 2.356 . 3.050 2.423 2.267 2.518 . 0 0 "[ . 1]" 1
36 1 11 TYR HA 1 11 TYR QD 2.356 . 3.050 2.741 2.608 2.867 . 0 0 "[ . 1]" 1
37 1 23 TYR HA 1 23 TYR HB2 2.357 . 3.052 3.022 3.020 3.025 . 0 0 "[ . 1]" 1
38 1 23 TYR HA 1 23 TYR HB3 2.360 . 3.056 2.437 2.407 2.478 . 0 0 "[ . 1]" 1
39 1 11 TYR HB3 1 11 TYR QD 2.361 . 3.058 2.467 2.415 2.502 . 0 0 "[ . 1]" 1
40 1 21 PRO HA 1 21 PRO HB3 2.363 . 3.061 2.321 2.316 2.325 . 0 0 "[ . 1]" 1
41 1 14 CYS HA 1 14 CYS HB3 2.381 . 3.089 2.418 2.349 2.447 . 0 0 "[ . 1]" 1
42 1 10 ARG HA 1 10 ARG HG3 2.382 . 3.091 2.610 2.518 2.998 . 0 0 "[ . 1]" 1
43 1 7 LEU MD1 1 7 LEU MD2 2.382 . 3.091 2.077 2.073 2.084 . 0 0 "[ . 1]" 1
44 1 7 LEU H 1 7 LEU HB2 2.383 . 3.093 2.426 2.366 2.455 . 0 0 "[ . 1]" 1
45 1 8 LYS HA 1 8 LYS QB 2.399 . 3.118 2.424 2.342 2.464 . 0 0 "[ . 1]" 1
46 1 21 PRO HD2 1 21 PRO HG2 2.410 . 3.136 2.286 2.278 2.293 . 0 0 "[ . 1]" 1
47 1 14 CYS HB3 1 15 GLU H 2.416 . 3.145 2.610 2.402 2.830 . 0 0 "[ . 1]" 1
48 1 16 VAL H 1 16 VAL HB 2.418 . 3.149 2.574 2.517 2.629 . 0 0 "[ . 1]" 1
49 1 11 TYR H 1 11 TYR HB2 2.421 . 3.154 2.438 2.373 2.521 . 0 0 "[ . 1]" 1
50 1 17 ARG HA 1 17 ARG HB2 2.423 . 3.157 2.694 2.446 3.018 . 0 0 "[ . 1]" 1
51 1 18 CYS H 1 18 CYS QB 2.425 . 3.160 2.635 2.455 2.997 . 0 0 "[ . 1]" 1
52 1 17 ARG HA 1 17 ARG HB3 2.433 . 3.173 2.790 2.418 3.021 . 0 0 "[ . 1]" 1
53 1 27 CYS HA 1 27 CYS HB3 2.433 . 3.173 2.518 2.450 2.992 . 0 0 "[ . 1]" 1
54 1 25 VAL H 1 25 VAL HB 2.433 . 3.173 2.528 2.486 2.620 . 0 0 "[ . 1]" 1
55 1 8 LYS HA 1 8 LYS QG 2.436 . 3.178 2.478 2.325 2.989 . 0 0 "[ . 1]" 1
56 1 27 CYS H 1 27 CYS HB2 2.436 . 3.178 2.539 2.460 3.022 . 0 0 "[ . 1]" 1
57 1 21 PRO HA 1 21 PRO HB2 2.441 . 3.186 2.670 2.662 2.684 . 0 0 "[ . 1]" 1
58 1 7 LEU HA 1 7 LEU QD 2.443 . 3.189 2.036 2.003 2.082 . 0 0 "[ . 1]" 1
59 1 11 TYR HA 1 11 TYR HB3 2.445 . 3.192 2.483 2.447 2.527 . 0 0 "[ . 1]" 1
60 1 26 HIS HA 1 26 HIS HB2 2.449 . 3.199 2.722 2.460 3.023 . 0 0 "[ . 1]" 1
61 1 5 LYS H 1 6 GLU H 2.454 . 3.207 2.567 2.418 2.738 . 0 0 "[ . 1]" 1
62 1 24 GLU QB 1 25 VAL H 2.461 . 3.218 3.419 2.947 3.631 0.413 3 0 "[ . 1]" 1
63 1 2 ASP HA 1 2 ASP HB2 2.462 . 3.220 2.700 2.441 3.030 . 0 0 "[ . 1]" 1
64 1 14 CYS H 1 14 CYS HB2 2.470 . 3.233 2.628 2.503 2.902 . 0 0 "[ . 1]" 1
65 1 13 GLY H 1 13 GLY HA3 2.475 . 3.241 2.820 2.337 2.946 . 0 0 "[ . 1]" 1
66 1 16 VAL HA 1 16 VAL QG 2.477 . 3.244 2.126 2.108 2.139 . 0 0 "[ . 1]" 1
67 1 20 DPR HD2 1 20 DPR HG3 2.481 . 3.250 2.777 2.679 2.987 . 0 0 "[ . 1]" 1
68 1 21 PRO HD3 1 21 PRO HG2 2.486 . 3.259 2.959 2.948 2.969 . 0 0 "[ . 1]" 1
69 1 19 ASP HA 1 19 ASP HB2 2.487 . 3.260 2.554 2.451 3.020 . 0 0 "[ . 1]" 1
70 1 21 PRO HD3 1 21 PRO HG3 2.491 . 3.267 2.286 2.279 2.293 . 0 0 "[ . 1]" 1
71 1 11 TYR H 1 11 TYR QD 2.491 . 3.267 2.682 2.518 2.796 . 0 0 "[ . 1]" 1
72 1 25 VAL HA 1 25 VAL MG2 2.494 . 3.271 2.381 2.363 2.403 . 0 0 "[ . 1]" 1
73 1 7 LEU H 1 7 LEU HG 2.497 . 3.277 2.377 2.308 2.501 . 0 0 "[ . 1]" 1
74 1 10 ARG H 1 10 ARG HB2 2.497 . 3.277 2.480 2.377 2.562 . 0 0 "[ . 1]" 1
75 1 4 CYS QB 1 5 LYS H 2.499 . 3.279 2.531 2.434 2.622 . 0 0 "[ . 1]" 1
76 1 20 DPR HD3 1 20 DPR HG2 2.499 . 3.279 2.905 2.700 2.993 . 0 0 "[ . 1]" 1
77 1 7 LEU QD 1 11 TYR QE 2.501 . 3.283 2.034 1.946 2.166 . 0 0 "[ . 1]" 1
78 1 15 GLU QB 1 15 GLU HG3 2.504 . 3.288 2.287 2.158 2.371 . 0 0 "[ . 1]" 1
79 1 19 ASP HA 1 19 ASP HB3 2.505 . 3.290 2.975 2.527 3.028 . 0 0 "[ . 1]" 1
80 1 11 TYR HB2 1 16 VAL QG 2.505 . 3.290 2.337 2.097 2.583 . 0 0 "[ . 1]" 1
81 1 10 ARG H 1 10 ARG HB3 2.517 . 3.309 2.652 2.464 3.599 0.290 1 0 "[ . 1]" 1
82 1 18 CYS HA 1 19 ASP H 2.537 . 3.342 2.144 2.111 2.163 . 0 0 "[ . 1]" 1
83 1 26 HIS HA 1 26 HIS HB3 2.548 . 3.359 2.815 2.450 3.023 . 0 0 "[ . 1]" 1
84 1 8 LYS HA 1 16 VAL QG 2.555 . 3.371 2.293 2.074 2.497 . 0 0 "[ . 1]" 1
85 1 6 GLU H 1 7 LEU H 2.558 . 3.376 2.681 2.617 2.775 . 0 0 "[ . 1]" 1
86 1 16 VAL QG 1 25 VAL MG2 2.567 . 3.391 2.022 1.897 2.182 . 0 0 "[ . 1]" 1
87 1 1 ASN HA 1 1 ASN QB 2.585 . 3.420 2.386 2.346 2.414 . 0 0 "[ . 1]" 1
88 1 22 ARG QB 1 23 TYR H 2.590 . 3.429 2.891 2.524 3.173 . 0 0 "[ . 1]" 1
89 1 22 ARG QB 1 22 ARG HE 2.590 . 3.429 2.588 1.997 3.930 0.501 7 1 "[ . + 1]" 1
90 1 9 LYS HA 1 9 LYS QB 2.592 . 3.432 2.369 2.335 2.407 . 0 0 "[ . 1]" 1
91 1 22 ARG HA 1 22 ARG QG 2.597 . 3.440 2.436 2.386 2.504 . 0 0 "[ . 1]" 1
92 1 20 DPR HA 1 20 DPR HB2 2.599 . 3.443 2.269 2.261 2.276 . 0 0 "[ . 1]" 1
93 1 25 VAL HA 1 25 VAL MG1 2.600 . 3.445 2.409 2.395 2.424 . 0 0 "[ . 1]" 1
94 1 17 ARG H 1 17 ARG HB2 2.605 . 3.454 2.695 2.478 2.871 . 0 0 "[ . 1]" 1
95 1 6 GLU QB 1 7 LEU H 2.607 . 3.457 2.552 2.432 2.640 . 0 0 "[ . 1]" 1
96 1 9 LYS H 1 10 ARG H 2.609 . 3.460 2.505 2.358 2.650 . 0 0 "[ . 1]" 1
97 1 17 ARG H 1 24 GLU H 2.609 . 3.460 2.940 2.796 3.138 . 0 0 "[ . 1]" 1
98 1 5 LYS QB 1 6 GLU H 2.613 . 3.466 2.551 2.448 2.731 . 0 0 "[ . 1]" 1
99 1 11 TYR HA 1 12 ABA H 2.613 . 3.466 2.592 2.313 2.761 . 0 0 "[ . 1]" 1
100 1 20 DPR HD2 1 20 DPR HG2 2.620 . 3.478 2.310 2.307 2.315 . 0 0 "[ . 1]" 1
101 1 24 GLU HA 1 24 GLU QB 2.625 . 3.486 2.362 2.321 2.466 . 0 0 "[ . 1]" 1
102 1 13 GLY H 1 14 CYS H 2.629 . 3.493 2.510 2.205 2.660 . 0 0 "[ . 1]" 1
103 1 14 CYS HB3 1 25 VAL MG1 2.629 . 3.493 2.660 2.398 2.996 . 0 0 "[ . 1]" 1
104 1 7 LEU HB3 1 7 LEU QD 2.634 . 3.502 2.122 2.113 2.129 . 0 0 "[ . 1]" 1
105 1 9 LYS QB 1 10 ARG H 2.634 . 3.502 2.556 2.459 2.690 . 0 0 "[ . 1]" 1
106 1 2 ASP HA 1 2 ASP HB3 2.642 . 3.515 2.579 2.362 3.024 . 0 0 "[ . 1]" 1
107 1 10 ARG HB3 1 11 TYR H 2.642 . 3.515 2.536 2.318 3.569 0.054 1 0 "[ . 1]" 1
108 1 21 PRO HD2 1 21 PRO HG3 2.644 . 3.518 2.756 2.733 2.775 . 0 0 "[ . 1]" 1
109 1 4 CYS H 1 5 LYS H 2.644 . 3.518 2.675 2.634 2.774 . 0 0 "[ . 1]" 1
110 1 4 CYS QB 1 23 TYR QE 2.648 . 3.524 2.672 2.012 3.915 0.391 4 0 "[ . 1]" 1
111 1 6 GLU QB 1 6 GLU HG3 2.652 . 3.531 2.308 2.161 2.407 . 0 0 "[ . 1]" 1
112 1 26 HIS H 1 26 HIS HB2 2.654 . 3.534 2.719 2.468 3.044 . 0 0 "[ . 1]" 1
113 1 16 VAL QG 1 17 ARG H 2.656 . 3.538 2.830 2.698 3.062 . 0 0 "[ . 1]" 1
114 1 3 LYS H 1 4 CYS H 2.660 . 3.544 2.656 2.583 2.763 . 0 0 "[ . 1]" 1
115 1 7 LEU HB2 1 16 VAL QG 2.660 . 3.544 2.314 2.142 2.549 . 0 0 "[ . 1]" 1
116 1 15 GLU H 1 15 GLU HA 2.660 . 3.544 2.918 2.899 2.948 . 0 0 "[ . 1]" 1
117 1 24 GLU HA 1 24 GLU QG 2.662 . 3.548 2.593 2.434 2.961 . 0 0 "[ . 1]" 1
118 1 20 DPR HD3 1 20 DPR HG3 2.664 . 3.551 2.313 2.302 2.322 . 0 0 "[ . 1]" 1
119 1 7 LEU HB2 1 7 LEU QD 2.664 . 3.551 2.264 2.221 2.298 . 0 0 "[ . 1]" 1
120 1 14 CYS HB3 1 27 CYS HA 2.666 . 3.554 2.688 2.551 2.814 . 0 0 "[ . 1]" 1
121 1 8 LYS H 1 8 LYS HA 2.666 . 3.554 2.827 2.794 2.858 . 0 0 "[ . 1]" 1
122 1 5 LYS HA 1 5 LYS QD 2.666 . 3.554 3.013 2.077 4.246 0.692 6 2 "[ .+ -1]" 1
123 1 19 ASP H 1 19 ASP HB3 2.666 . 3.554 2.882 2.677 3.795 0.241 6 0 "[ . 1]" 1
124 1 7 LEU QD 1 16 VAL QG 2.668 . 3.558 2.646 2.378 2.946 . 0 0 "[ . 1]" 1
125 1 4 CYS H 1 4 CYS HA 2.674 . 3.568 2.805 2.775 2.817 . 0 0 "[ . 1]" 1
126 1 27 CYS H 1 27 CYS HB3 2.685 . 3.586 3.586 3.052 3.671 0.085 8 0 "[ . 1]" 1
127 1 8 LYS H 1 9 LYS H 2.687 . 3.589 2.613 2.528 2.729 . 0 0 "[ . 1]" 1
128 1 25 VAL HA 1 25 VAL HB 2.689 . 3.593 3.025 3.023 3.029 . 0 0 "[ . 1]" 1
129 1 24 GLU H 1 24 GLU QB 2.691 . 3.596 2.589 2.286 2.689 . 0 0 "[ . 1]" 1
130 1 16 VAL H 1 16 VAL QG 2.691 . 3.596 2.429 2.332 2.589 . 0 0 "[ . 1]" 1
131 1 7 LEU HA 1 11 TYR QE 2.691 . 3.596 3.413 3.122 3.820 0.224 2 0 "[ . 1]" 1
132 1 27 CYS H 1 27 CYS HA 2.694 . 3.601 2.914 2.903 2.930 . 0 0 "[ . 1]" 1
133 1 22 ARG H 1 22 ARG HA 2.694 . 3.601 2.942 2.932 2.950 . 0 0 "[ . 1]" 1
134 1 11 TYR QE 1 25 VAL MG2 2.696 . 3.604 2.932 2.702 3.061 . 0 0 "[ . 1]" 1
135 1 23 TYR HB3 1 24 GLU H 2.698 . 3.608 3.115 2.709 3.417 . 0 0 "[ . 1]" 1
136 1 14 CYS H 1 14 CYS HA 2.702 . 3.615 2.932 2.906 2.943 . 0 0 "[ . 1]" 1
137 1 11 TYR HA 1 11 TYR HB2 2.707 . 3.623 3.018 3.015 3.023 . 0 0 "[ . 1]" 1
138 1 19 ASP H 1 19 ASP HB2 2.709 . 3.626 3.086 2.675 3.258 . 0 0 "[ . 1]" 1
139 1 15 GLU QB 1 26 HIS HB2 2.709 . 3.626 3.126 2.244 4.201 0.575 2 1 "[ + . 1]" 1
140 1 23 TYR HA 1 23 TYR QD 2.709 . 3.626 2.834 2.646 2.995 . 0 0 "[ . 1]" 1
141 1 25 VAL H 1 25 VAL MG2 2.709 . 3.626 2.458 2.295 2.694 . 0 0 "[ . 1]" 1
142 1 5 LYS H 1 5 LYS HA 2.712 . 3.631 2.837 2.797 2.877 . 0 0 "[ . 1]" 1
143 1 26 HIS H 1 26 HIS HB3 2.719 . 3.643 3.086 2.581 3.796 0.153 8 0 "[ . 1]" 1
144 1 7 LEU HB3 1 16 VAL QG 2.719 . 3.643 2.268 2.095 2.523 . 0 0 "[ . 1]" 1
145 1 16 VAL HB 1 17 ARG H 2.730 . 3.662 4.258 4.188 4.348 0.686 1 10 [+***-*****] 1
146 1 3 LYS H 1 3 LYS HA 2.730 . 3.662 2.813 2.797 2.831 . 0 0 "[ . 1]" 1
147 1 26 HIS H 1 26 HIS HA 2.735 . 3.670 2.941 2.920 2.948 . 0 0 "[ . 1]" 1
148 1 8 LYS HA 1 8 LYS QD 2.735 . 3.670 3.425 2.171 4.180 0.510 6 1 "[ .+ 1]" 1
149 1 17 ARG HA 1 17 ARG HG3 2.735 . 3.670 2.944 2.525 3.280 . 0 0 "[ . 1]" 1
150 1 15 GLU QB 1 26 HIS HB3 2.745 . 3.687 2.756 2.028 3.945 0.258 8 0 "[ . 1]" 1
151 1 23 TYR H 1 23 TYR QD 2.745 . 3.687 3.094 2.831 3.274 . 0 0 "[ . 1]" 1
152 1 17 ARG HA 1 17 ARG HG2 2.750 . 3.696 2.983 2.497 3.784 0.088 10 0 "[ . 1]" 1
153 1 23 TYR H 1 23 TYR HB3 2.753 . 3.700 3.857 3.819 3.891 0.191 4 0 "[ . 1]" 1
154 1 9 LYS H 1 9 LYS HA 2.753 . 3.700 2.859 2.811 2.904 . 0 0 "[ . 1]" 1
155 1 11 TYR H 1 11 TYR HA 2.753 . 3.700 2.913 2.900 2.936 . 0 0 "[ . 1]" 1
156 1 27 CYS HA 1 27 CYS HB2 2.755 . 3.704 2.984 2.625 3.027 . 0 0 "[ . 1]" 1
157 1 10 ARG HB2 1 11 TYR H 2.755 . 3.704 3.633 2.584 3.836 0.132 8 0 "[ . 1]" 1
158 1 22 ARG H 1 22 ARG QG 2.761 . 3.714 2.726 2.599 2.874 . 0 0 "[ . 1]" 1
159 1 5 LYS HA 1 5 LYS HG2 2.763 . 3.717 3.076 2.410 3.787 0.070 7 0 "[ . 1]" 1
160 1 3 LYS QB 1 4 CYS H 2.769 . 3.727 2.668 2.462 3.003 . 0 0 "[ . 1]" 1
161 1 18 CYS QB 1 19 ASP H 2.769 . 3.727 3.333 3.067 3.510 . 0 0 "[ . 1]" 1
162 1 1 ASN HA 1 2 ASP H 2.782 . 3.750 3.023 2.295 3.553 . 0 0 "[ . 1]" 1
163 1 21 PRO HB3 1 21 PRO HD3 2.785 . 3.754 3.070 3.019 3.119 . 0 0 "[ . 1]" 1
164 1 16 VAL H 1 16 VAL HA 2.788 . 3.759 2.927 2.912 2.937 . 0 0 "[ . 1]" 1
165 1 11 TYR QD 1 16 VAL QG 2.790 . 3.763 2.626 2.406 2.865 . 0 0 "[ . 1]" 1
166 1 21 PRO HD2 1 22 ARG H 2.799 . 3.778 2.679 2.578 2.768 . 0 0 "[ . 1]" 1
167 1 23 TYR H 1 23 TYR HA 2.799 . 3.778 2.928 2.916 2.937 . 0 0 "[ . 1]" 1
168 1 7 LEU QD 1 23 TYR HB2 2.805 . 3.788 2.903 2.534 3.179 . 0 0 "[ . 1]" 1
169 1 7 LEU H 1 7 LEU HB3 2.817 . 3.809 3.580 3.563 3.588 . 0 0 "[ . 1]" 1
170 1 16 VAL HA 1 16 VAL HB 2.823 . 3.819 3.022 3.019 3.024 . 0 0 "[ . 1]" 1
171 1 7 LEU HA 1 11 TYR QD 2.823 . 3.819 2.905 2.618 3.243 . 0 0 "[ . 1]" 1
172 1 26 HIS HB2 1 26 HIS HD2 2.826 . 3.824 3.432 2.808 3.967 0.143 3 0 "[ . 1]" 1
173 1 7 LEU QD 1 23 TYR QD 2.832 . 3.835 2.726 2.587 2.893 . 0 0 "[ . 1]" 1
174 1 25 VAL MG1 1 26 HIS H 2.835 . 3.840 2.988 2.798 3.165 . 0 0 "[ . 1]" 1
175 1 13 GLY HA3 1 14 CYS H 2.838 . 3.845 3.154 2.955 3.466 . 0 0 "[ . 1]" 1
176 1 16 VAL QG 1 25 VAL MG1 2.841 . 3.850 2.401 2.281 2.566 . 0 0 "[ . 1]" 1
177 1 4 CYS QB 1 18 CYS QB 2.845 . 3.857 2.835 2.219 4.074 0.217 9 0 "[ . 1]" 1
178 1 15 GLU QB 1 16 VAL H 2.861 . 3.884 3.537 3.200 4.010 0.126 1 0 "[ . 1]" 1
179 1 19 ASP H 1 23 TYR HA 2.868 . 3.896 3.101 2.604 3.388 . 0 0 "[ . 1]" 1
180 1 23 TYR HB2 1 24 GLU H 2.871 . 3.902 4.043 3.691 4.234 0.332 5 0 "[ . 1]" 1
181 1 10 ARG HD2 1 11 TYR QE 2.871 . 3.902 3.465 2.701 4.533 0.631 4 2 "[ +- 1]" 1
182 1 10 ARG HB3 1 11 TYR QD 2.878 . 3.914 3.150 2.815 4.359 0.445 1 0 "[ . 1]" 1
183 1 11 TYR QD 1 25 VAL MG1 2.878 . 3.914 2.853 2.724 3.072 . 0 0 "[ . 1]" 1
184 1 24 GLU H 1 24 GLU HA 2.896 . 3.944 2.947 2.928 2.952 . 0 0 "[ . 1]" 1
185 1 3 LYS HA 1 4 CYS H 2.896 . 3.944 3.513 3.431 3.555 . 0 0 "[ . 1]" 1
186 1 7 LEU QD 1 23 TYR QE 2.896 . 3.944 3.308 3.063 3.753 . 0 0 "[ . 1]" 1
187 1 20 DPR HA 1 20 DPR HG3 2.896 . 3.944 3.930 3.858 3.984 0.040 6 0 "[ . 1]" 1
188 1 6 GLU HA 1 6 GLU HG2 2.900 . 3.951 2.838 2.457 3.763 . 0 0 "[ . 1]" 1
189 1 11 TYR QD 1 25 VAL MG2 2.904 . 3.958 3.166 2.873 3.338 . 0 0 "[ . 1]" 1
190 1 7 LEU HB3 1 11 TYR QD 2.904 . 3.958 2.716 2.585 2.895 . 0 0 "[ . 1]" 1
191 1 11 TYR HB3 1 16 VAL QG 2.907 . 3.964 3.238 3.003 3.555 . 0 0 "[ . 1]" 1
192 1 13 GLY HA2 1 14 CYS H 2.915 . 3.977 3.357 3.045 3.466 . 0 0 "[ . 1]" 1
193 1 20 DPR HB2 1 20 DPR HD2 2.915 . 3.977 3.729 3.006 4.048 0.071 4 0 "[ . 1]" 1
194 1 18 CYS QB 1 20 DPR HD2 2.919 . 3.984 4.353 3.875 4.819 0.835 5 3 "[ + *- 1]" 1
195 1 19 ASP H 1 22 ARG H 2.927 . 3.998 3.692 3.584 3.974 . 0 0 "[ . 1]" 1
196 1 20 DPR HB3 1 21 PRO HD3 2.930 . 4.003 3.925 3.561 4.214 0.211 3 0 "[ . 1]" 1
197 1 15 GLU QB 1 26 HIS H 2.930 . 4.003 3.453 3.222 3.747 . 0 0 "[ . 1]" 1
198 1 4 CYS HA 1 5 LYS H 2.934 . 4.010 3.528 3.514 3.537 . 0 0 "[ . 1]" 1
199 1 15 GLU H 1 26 HIS H 2.943 . 4.025 3.355 3.199 3.469 . 0 0 "[ . 1]" 1
200 1 4 CYS HA 1 23 TYR QE 2.943 . 4.025 3.042 2.748 3.421 . 0 0 "[ . 1]" 1
201 1 14 CYS HB2 1 15 GLU H 2.943 . 4.025 3.603 3.077 3.833 . 0 0 "[ . 1]" 1
202 1 10 ARG HD2 1 10 ARG HE 2.947 . 4.032 2.804 2.632 2.915 . 0 0 "[ . 1]" 1
203 1 1 ASN QB 1 2 ASP H 2.947 . 4.032 3.183 2.305 3.996 . 0 0 "[ . 1]" 1
204 1 16 VAL QG 1 23 TYR QD 2.959 . 4.054 3.154 2.840 3.317 . 0 0 "[ . 1]" 1
205 1 9 LYS HA 1 10 ARG H 2.959 . 4.054 3.526 3.501 3.544 . 0 0 "[ . 1]" 1
206 1 14 CYS HB2 1 25 VAL MG1 2.964 . 4.062 2.794 2.547 2.938 . 0 0 "[ . 1]" 1
207 1 7 LEU HA 1 10 ARG HB3 2.964 . 4.062 2.805 2.407 4.532 0.470 1 0 "[ . 1]" 1
208 1 7 LEU HG 1 16 VAL QG 2.968 . 4.069 4.166 3.927 4.457 0.388 8 0 "[ . 1]" 1
209 1 18 CYS QB 1 23 TYR QE 2.972 . 4.076 2.629 2.121 3.129 . 0 0 "[ . 1]" 1
210 1 7 LEU HB3 1 8 LYS H 2.972 . 4.076 3.614 3.489 3.703 . 0 0 "[ . 1]" 1
211 1 8 LYS HA 1 16 VAL HB 2.981 . 4.092 3.089 2.673 3.333 . 0 0 "[ . 1]" 1
212 1 16 VAL HA 1 26 HIS H 2.981 . 4.092 3.210 3.009 3.483 . 0 0 "[ . 1]" 1
213 1 7 LEU QD 1 11 TYR QD 2.981 . 4.092 3.154 2.860 3.348 . 0 0 "[ . 1]" 1
214 1 2 ASP H 1 2 ASP HB2 2.981 . 4.092 2.929 2.357 3.643 . 0 0 "[ . 1]" 1
215 1 11 TYR H 1 11 TYR HB3 2.986 . 4.100 3.626 3.604 3.673 . 0 0 "[ . 1]" 1
216 1 5 LYS HA 1 6 GLU H 2.986 . 4.100 3.527 3.506 3.552 . 0 0 "[ . 1]" 1
217 1 5 LYS H 1 5 LYS HG3 2.990 . 4.108 3.493 2.348 4.528 0.420 6 0 "[ . 1]" 1
218 1 4 CYS HA 1 7 LEU QD 2.990 . 4.108 2.873 2.613 3.109 . 0 0 "[ . 1]" 1
219 1 6 GLU H 1 6 GLU HG3 2.990 . 4.108 3.270 2.315 4.472 0.364 5 0 "[ . 1]" 1
220 1 14 CYS HB2 1 16 VAL QG 2.990 . 4.108 3.113 2.781 3.466 . 0 0 "[ . 1]" 1
221 1 21 PRO HA 1 22 ARG H 2.995 . 4.116 3.318 3.261 3.365 . 0 0 "[ . 1]" 1
222 1 15 GLU H 1 27 CYS HA 2.999 . 4.124 3.319 3.037 3.757 . 0 0 "[ . 1]" 1
223 1 23 TYR H 1 23 TYR HB2 3.004 . 4.132 2.797 2.735 2.848 . 0 0 "[ . 1]" 1
224 1 17 ARG H 1 25 VAL HA 3.014 . 4.149 3.515 3.339 3.737 . 0 0 "[ . 1]" 1
225 1 2 ASP H 1 2 ASP HB3 3.018 . 4.157 3.086 2.498 3.609 . 0 0 "[ . 1]" 1
226 1 6 GLU H 1 6 GLU HG2 3.033 . 4.183 3.602 2.377 4.606 0.423 5 0 "[ . 1]" 1
227 1 4 CYS HA 1 7 LEU HB2 3.033 . 4.183 2.956 2.735 3.180 . 0 0 "[ . 1]" 1
228 1 24 GLU H 1 24 GLU QG 3.034 . 4.185 2.843 2.698 3.089 . 0 0 "[ . 1]" 1
229 1 8 LYS QG 1 16 VAL QG 3.036 . 4.188 2.772 2.274 4.367 0.179 9 0 "[ . 1]" 1
230 1 17 ARG HB2 1 24 GLU H 3.038 . 4.192 3.832 2.379 4.735 0.543 2 1 "[ + . 1]" 1
231 1 9 LYS HA 1 9 LYS HG3 3.039 . 4.193 2.822 2.572 3.170 . 0 0 "[ . 1]" 1
232 1 11 TYR HB3 1 14 CYS H 3.045 . 4.204 3.460 3.086 3.768 . 0 0 "[ . 1]" 1
233 1 16 VAL QG 1 25 VAL HA 3.047 . 4.207 2.670 2.543 2.900 . 0 0 "[ . 1]" 1
234 1 21 PRO HD2 1 22 ARG QG 3.073 . 4.253 3.131 2.895 3.536 . 0 0 "[ . 1]" 1
235 1 20 DPR HB3 1 20 DPR HD3 3.074 . 4.255 3.296 2.959 4.035 . 0 0 "[ . 1]" 1
236 1 20 DPR HA 1 22 ARG H 3.081 . 4.267 3.462 3.356 3.550 . 0 0 "[ . 1]" 1
237 1 10 ARG HE 1 10 ARG HG3 3.092 . 4.287 2.623 2.490 2.818 . 0 0 "[ . 1]" 1
238 1 14 CYS HB3 1 26 HIS H 3.100 . 4.302 3.522 3.361 4.107 . 0 0 "[ . 1]" 1
239 1 7 LEU HB2 1 11 TYR QD 3.102 . 4.305 4.195 4.092 4.388 0.083 6 0 "[ . 1]" 1
240 1 16 VAL QG 1 23 TYR HB3 3.105 . 4.310 2.908 2.354 3.163 . 0 0 "[ . 1]" 1
241 1 11 TYR HB3 1 25 VAL MG1 3.133 . 4.360 2.903 2.718 3.256 . 0 0 "[ . 1]" 1
242 1 21 PRO HA 1 23 TYR QE 3.137 . 4.367 3.361 2.834 3.795 . 0 0 "[ . 1]" 1
243 1 16 VAL HA 1 25 VAL MG2 3.139 . 4.370 3.296 3.142 3.502 . 0 0 "[ . 1]" 1
244 1 25 VAL MG2 1 26 HIS H 3.140 . 4.372 4.114 4.049 4.176 . 0 0 "[ . 1]" 1
245 1 11 TYR QE 1 25 VAL MG1 3.140 . 4.373 3.217 3.002 3.352 . 0 0 "[ . 1]" 1
246 1 15 GLU HA 1 15 GLU HG3 3.146 . 4.383 3.270 2.649 3.767 . 0 0 "[ . 1]" 1
247 1 15 GLU HA 1 15 GLU HG2 3.154 . 4.397 2.914 2.528 3.826 . 0 0 "[ . 1]" 1
248 1 16 VAL HA 1 25 VAL H 3.154 . 4.397 4.730 4.547 5.031 0.634 2 2 "[ + . - 1]" 1
249 1 7 LEU QD 1 23 TYR HB3 3.156 . 4.401 2.571 2.300 2.797 . 0 0 "[ . 1]" 1
250 1 5 LYS HA 1 8 LYS H 3.164 . 4.415 3.448 3.207 3.743 . 0 0 "[ . 1]" 1
251 1 22 ARG HA 1 23 TYR QD 3.168 . 4.422 3.620 3.122 3.994 . 0 0 "[ . 1]" 1
252 1 8 LYS H 1 8 LYS QG 3.173 . 4.432 2.950 2.441 4.009 . 0 0 "[ . 1]" 1
253 1 2 ASP HB2 1 3 LYS H 3.187 . 4.457 4.230 3.147 4.512 0.055 3 0 "[ . 1]" 1
254 1 4 CYS HA 1 7 LEU H 3.193 . 4.467 3.671 3.476 3.845 . 0 0 "[ . 1]" 1
255 1 20 DPR HB3 1 21 PRO HD2 3.194 . 4.469 4.661 4.463 4.770 0.301 3 0 "[ . 1]" 1
256 1 9 LYS HA 1 9 LYS HG2 3.200 . 4.480 2.966 2.532 3.809 . 0 0 "[ . 1]" 1
257 1 15 GLU H 1 16 VAL H 3.201 . 4.482 4.268 4.087 4.459 . 0 0 "[ . 1]" 1
258 1 23 TYR QD 1 24 GLU H 3.209 . 4.496 4.114 3.922 4.263 . 0 0 "[ . 1]" 1
259 1 5 LYS H 1 7 LEU H 3.209 . 4.496 4.091 4.015 4.193 . 0 0 "[ . 1]" 1
260 1 5 LYS HA 1 5 LYS HG3 3.229 . 4.532 3.131 2.444 3.784 . 0 0 "[ . 1]" 1
261 1 3 LYS H 1 3 LYS HG3 3.232 . 4.537 2.952 2.194 4.390 . 0 0 "[ . 1]" 1
262 1 8 LYS HA 1 11 TYR H 3.234 . 4.541 3.736 3.473 3.961 . 0 0 "[ . 1]" 1
263 1 25 VAL H 1 25 VAL MG1 3.262 . 4.592 3.800 3.776 3.843 . 0 0 "[ . 1]" 1
264 1 19 ASP H 1 20 DPR HD2 3.271 . 4.608 4.311 3.982 4.711 0.103 5 0 "[ . 1]" 1
265 1 16 VAL QG 1 24 GLU H 3.296 . 4.654 3.511 3.323 3.723 . 0 0 "[ . 1]" 1
266 1 19 ASP H 1 23 TYR QD 3.302 . 4.665 3.789 3.523 4.139 . 0 0 "[ . 1]" 1
267 1 23 TYR HB3 1 23 TYR QE 3.305 . 4.670 4.419 4.403 4.435 . 0 0 "[ . 1]" 1
268 1 15 GLU H 1 26 HIS HB2 3.309 . 4.678 4.290 3.315 5.074 0.396 1 0 "[ . 1]" 1
269 1 23 TYR HB2 1 23 TYR QE 3.312 . 4.683 4.398 4.378 4.415 . 0 0 "[ . 1]" 1
270 1 21 PRO HD3 1 22 ARG H 3.318 . 4.694 3.861 3.807 3.931 . 0 0 "[ . 1]" 1
271 1 10 ARG HE 1 10 ARG HG2 3.333 . 4.722 3.310 2.516 3.652 . 0 0 "[ . 1]" 1
272 1 4 CYS HA 1 16 VAL QG 3.343 . 4.740 3.494 3.276 3.719 . 0 0 "[ . 1]" 1
273 1 8 LYS QB 1 16 VAL QG 3.357 . 4.766 3.541 2.979 3.911 . 0 0 "[ . 1]" 1
274 1 22 ARG HE 1 22 ARG QG 3.364 . 4.778 2.514 2.241 2.811 . 0 0 "[ . 1]" 1
275 1 14 CYS H 1 15 GLU H 3.369 . 4.788 4.501 4.408 4.564 . 0 0 "[ . 1]" 1
276 1 26 HIS HB3 1 26 HIS HD2 3.371 . 4.791 3.442 2.754 3.971 . 0 0 "[ . 1]" 1
277 1 7 LEU QD 1 10 ARG HB3 3.371 . 4.791 3.673 3.357 4.853 0.062 1 0 "[ . 1]" 1
278 1 4 CYS HA 1 23 TYR QD 3.371 . 4.791 3.476 3.239 3.788 . 0 0 "[ . 1]" 1
279 1 16 VAL QG 1 17 ARG HA 3.389 . 4.825 3.792 3.626 3.960 . 0 0 "[ . 1]" 1
280 1 6 GLU H 1 8 LYS H 3.412 . 4.867 4.080 3.938 4.230 . 0 0 "[ . 1]" 1
281 1 3 LYS H 1 3 LYS HG2 3.422 . 4.886 3.475 2.466 4.583 . 0 0 "[ . 1]" 1
282 1 2 ASP H 1 3 LYS H 3.440 . 4.919 3.379 2.569 4.380 . 0 0 "[ . 1]" 1
283 1 18 CYS QB 1 23 TYR QD 3.441 . 4.921 2.986 1.963 3.554 . 0 0 "[ . 1]" 1
284 1 8 LYS QD 1 16 VAL QG 3.444 . 4.926 3.475 2.749 4.189 . 0 0 "[ . 1]" 1
285 1 26 HIS HA 1 26 HIS HD2 3.459 . 4.954 3.423 2.659 4.313 . 0 0 "[ . 1]" 1
286 1 7 LEU H 1 7 LEU QD 3.474 . 4.983 3.133 3.067 3.202 . 0 0 "[ . 1]" 1
287 1 16 VAL QG 1 23 TYR HB2 3.491 . 5.015 4.176 3.449 4.524 . 0 0 "[ . 1]" 1
288 1 25 VAL MG1 1 27 CYS H 3.494 . 5.020 3.412 3.195 3.599 . 0 0 "[ . 1]" 1
289 1 25 VAL MG1 1 26 HIS HA 3.519 . 5.067 3.745 3.536 3.966 . 0 0 "[ . 1]" 1
290 1 2 ASP HA 1 4 CYS H 3.519 . 5.067 3.764 3.410 4.641 . 0 0 "[ . 1]" 1
291 1 7 LEU QD 1 10 ARG HD2 3.521 . 5.070 3.389 2.926 4.246 . 0 0 "[ . 1]" 1
292 1 9 LYS H 1 9 LYS HG3 3.532 . 5.092 3.664 2.315 4.521 . 0 0 "[ . 1]" 1
293 1 11 TYR HA 1 11 TYR QE 3.540 . 5.106 4.569 4.506 4.643 . 0 0 "[ . 1]" 1
294 1 4 CYS H 1 23 TYR QE 3.633 . 5.283 3.464 3.224 3.628 . 0 0 "[ . 1]" 1
295 1 8 LYS H 1 16 VAL QG 3.642 . 5.300 3.220 3.132 3.328 . 0 0 "[ . 1]" 1
296 1 9 LYS HA 1 9 LYS QD 3.662 . 5.338 3.869 2.182 4.244 . 0 0 "[ . 1]" 1
297 1 17 ARG H 1 25 VAL MG2 3.675 . 5.364 4.318 4.205 4.487 . 0 0 "[ . 1]" 1
298 1 11 TYR QE 1 16 VAL QG 3.819 . 5.642 3.924 3.693 4.122 . 0 0 "[ . 1]" 1
299 1 23 TYR HB2 1 25 VAL MG2 3.829 . 5.662 4.020 3.622 4.495 . 0 0 "[ . 1]" 1
300 1 25 VAL MG2 1 26 HIS HA 3.853 . 5.709 5.564 5.513 5.628 . 0 0 "[ . 1]" 1
301 1 7 LEU H 1 16 VAL QG 3.884 . 5.769 4.195 4.061 4.376 . 0 0 "[ . 1]" 1
302 1 22 ARG QD 1 22 ARG HE 4.117 . 6.236 2.453 2.331 2.499 . 0 0 "[ . 1]" 1
303 1 3 LYS H 1 4 CYS QB 4.121 . 6.244 4.448 4.351 4.592 . 0 0 "[ . 1]" 1
304 1 3 LYS HA 1 3 LYS QB 2.113 . 2.671 2.181 2.135 2.319 . 0 0 "[ . 1]" 1
305 1 7 LEU HB2 1 8 LYS H 2.154 . 2.734 2.152 2.073 2.210 . 0 0 "[ . 1]" 1
306 1 3 LYS HA 1 6 GLU QB 2.167 . 2.754 2.143 1.977 2.316 . 0 0 "[ . 1]" 1
307 1 8 LYS QB 1 9 LYS H 2.205 . 2.813 2.182 2.063 2.295 . 0 0 "[ . 1]" 1
308 1 5 LYS QB 1 6 GLU HA 2.255 . 2.890 2.643 2.410 2.989 0.099 9 0 "[ . 1]" 1
309 1 14 CYS HA 1 14 CYS HB2 2.285 . 2.938 2.066 1.921 2.327 . 0 0 "[ . 1]" 1
310 1 3 LYS HA 1 3 LYS HG3 2.384 . 3.095 2.379 2.223 2.483 . 0 0 "[ . 1]" 1
311 1 6 GLU HA 1 7 LEU H 2.463 . 3.221 2.729 2.723 2.738 . 0 0 "[ . 1]" 1
312 1 5 LYS HA 1 5 LYS QB 2.485 . 3.257 2.175 2.036 2.283 . 0 0 "[ . 1]" 1
313 1 7 LEU HA 1 10 ARG H 2.492 . 3.268 2.675 2.633 2.714 . 0 0 "[ . 1]" 1
314 1 3 LYS HA 1 6 GLU H 2.499 . 3.279 2.665 2.596 2.753 . 0 0 "[ . 1]" 1
315 1 17 ARG H 1 17 ARG HB3 2.595 . 3.437 2.721 2.458 3.219 . 0 0 "[ . 1]" 1
316 1 6 GLU HA 1 9 LYS H 2.694 . 3.601 3.113 3.051 3.201 . 0 0 "[ . 1]" 1
317 1 7 LEU HA 1 10 ARG HB3 2.733 . 3.667 2.464 2.317 2.588 . 0 0 "[ . 1]" 1
318 1 15 GLU HA 1 16 VAL QG 2.766 . 3.722 2.606 2.502 2.789 . 0 0 "[ . 1]" 1
319 1 6 GLU HA 1 8 LYS H 2.851 . 3.867 3.410 3.387 3.437 . 0 0 "[ . 1]" 1
320 1 7 LEU HA 1 11 TYR H 2.854 . 3.873 3.226 3.183 3.280 . 0 0 "[ . 1]" 1
321 1 11 TYR HB2 1 14 CYS H 2.927 . 3.998 3.490 3.390 3.561 . 0 0 "[ . 1]" 1
322 1 17 ARG H 1 17 ARG HG3 2.930 . 4.003 3.063 2.500 3.547 . 0 0 "[ . 1]" 1
323 1 17 ARG H 1 17 ARG HG2 2.981 . 4.092 3.502 2.893 4.276 0.184 2 0 "[ . 1]" 1
324 1 3 LYS HA 1 6 GLU HG3 3.004 . 4.132 2.815 2.590 3.101 . 0 0 "[ . 1]" 1
325 1 8 LYS QD 1 16 VAL QG 3.045 . 4.204 3.268 2.711 3.681 . 0 0 "[ . 1]" 1
326 1 17 ARG HB3 1 24 GLU H 3.132 . 4.358 3.367 2.863 4.111 . 0 0 "[ . 1]" 1
327 1 3 LYS HA 1 7 LEU QD 3.214 . 4.505 2.031 1.998 2.074 . 0 0 "[ . 1]" 1
328 1 8 LYS QD 1 9 LYS H 3.226 . 4.527 3.918 3.449 4.358 . 0 0 "[ . 1]" 1
329 1 3 LYS H 1 4 CYS QB 3.323 . 4.703 3.504 3.014 4.013 . 0 0 "[ . 1]" 1
330 1 11 TYR HB2 1 25 VAL MG2 3.409 . 4.862 3.799 3.573 3.922 . 0 0 "[ . 1]" 1
331 1 2 ASP HB3 1 3 LYS H 3.472 . 4.978 3.704 2.830 4.357 . 0 0 "[ . 1]" 1
332 1 11 TYR QE 1 16 VAL QG 3.525 . 5.078 3.715 3.520 3.889 . 0 0 "[ . 1]" 1
333 1 16 VAL HA 1 25 VAL MG1 3.546 . 5.118 3.528 3.448 3.628 . 0 0 "[ . 1]" 1
334 1 17 ARG HA 1 19 ASP H 3.755 . 5.517 4.832 4.750 4.875 . 0 0 "[ . 1]" 1
335 1 16 VAL H 1 25 VAL MG2 3.916 . 5.833 4.098 3.994 4.299 . 0 0 "[ . 1]" 1
336 1 8 LYS QB 1 16 VAL QG 3.967 . 5.934 3.436 2.962 3.698 . 0 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 26
_Distance_constraint_stats_list.Viol_count 13
_Distance_constraint_stats_list.Viol_total 4.871
_Distance_constraint_stats_list.Viol_max 0.086
_Distance_constraint_stats_list.Viol_rms 0.0103
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0019
_Distance_constraint_stats_list.Viol_average_violations_only 0.0375
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 ASP 0.130 0.086 2 0 "[ . 1]"
1 3 LYS 0.000 0.000 . 0 "[ . 1]"
1 4 CYS 0.108 0.085 2 0 "[ . 1]"
1 5 LYS 0.041 0.041 5 0 "[ . 1]"
1 6 GLU 0.131 0.086 2 0 "[ . 1]"
1 7 LEU 0.000 0.000 . 0 "[ . 1]"
1 8 LYS 0.108 0.085 2 0 "[ . 1]"
1 9 LYS 0.041 0.041 5 0 "[ . 1]"
1 10 ARG 0.000 0.000 2 0 "[ . 1]"
1 11 TYR 0.016 0.016 10 0 "[ . 1]"
1 14 CYS 0.016 0.016 10 0 "[ . 1]"
1 15 GLU 0.000 0.000 . 0 "[ . 1]"
1 17 ARG 0.064 0.064 6 0 "[ . 1]"
1 19 ASP 0.127 0.066 7 0 "[ . 1]"
1 22 ARG 0.127 0.066 7 0 "[ . 1]"
1 24 GLU 0.064 0.064 6 0 "[ . 1]"
1 26 HIS 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 2 ASP O 1 6 GLU H 1.900 . 2.000 1.950 1.837 2.086 0.086 2 0 "[ . 1]" 2
2 1 2 ASP O 1 6 GLU N 2.900 2.700 3.100 2.894 2.802 3.038 . 0 0 "[ . 1]" 2
3 1 3 LYS O 1 7 LEU H 1.900 . 2.000 1.901 1.853 1.952 . 0 0 "[ . 1]" 2
4 1 3 LYS O 1 7 LEU N 2.900 2.700 3.100 2.841 2.788 2.894 . 0 0 "[ . 1]" 2
5 1 4 CYS O 1 8 LYS H 1.900 . 2.000 1.967 1.905 2.085 0.085 2 0 "[ . 1]" 2
6 1 4 CYS O 1 8 LYS N 2.900 2.700 3.100 2.883 2.827 2.966 . 0 0 "[ . 1]" 2
7 1 5 LYS O 1 9 LYS H 1.900 . 2.000 1.959 1.887 2.041 0.041 5 0 "[ . 1]" 2
8 1 5 LYS O 1 9 LYS N 2.900 2.700 3.100 2.817 2.729 2.877 . 0 0 "[ . 1]" 2
9 1 6 GLU O 1 10 ARG H 1.900 . 2.000 1.931 1.865 2.000 0.000 2 0 "[ . 1]" 2
10 1 6 GLU O 1 10 ARG N 2.900 2.700 3.100 2.842 2.765 2.909 . 0 0 "[ . 1]" 2
11 1 7 LEU O 1 11 TYR H 1.900 . 2.000 1.891 1.857 1.945 . 0 0 "[ . 1]" 2
12 1 7 LEU O 1 11 TYR N 2.900 2.700 3.100 2.852 2.799 2.902 . 0 0 "[ . 1]" 2
13 1 11 TYR O 1 14 CYS H 1.900 . 2.000 1.939 1.859 2.016 0.016 10 0 "[ . 1]" 2
14 1 11 TYR O 1 14 CYS N 2.900 2.700 3.100 2.871 2.822 2.915 . 0 0 "[ . 1]" 2
15 1 19 ASP O 1 22 ARG H 1.900 . 2.000 1.991 1.936 2.066 0.066 7 0 "[ . 1]" 2
16 1 19 ASP O 1 22 ARG N 2.900 2.700 3.100 2.897 2.846 2.984 . 0 0 "[ . 1]" 2
17 1 19 ASP H 1 22 ARG O 1.900 . 2.000 1.861 1.818 1.925 . 0 0 "[ . 1]" 2
18 1 19 ASP N 1 22 ARG O 2.900 2.700 3.100 2.801 2.767 2.838 . 0 0 "[ . 1]" 2
19 1 17 ARG O 1 24 GLU H 1.900 . 2.000 1.923 1.838 2.064 0.064 6 0 "[ . 1]" 2
20 1 17 ARG O 1 24 GLU N 2.900 2.700 3.100 2.878 2.818 2.994 . 0 0 "[ . 1]" 2
21 1 17 ARG H 1 24 GLU O 1.900 . 2.000 1.850 1.808 1.906 . 0 0 "[ . 1]" 2
22 1 17 ARG N 1 24 GLU O 2.900 2.700 3.100 2.820 2.758 2.883 . 0 0 "[ . 1]" 2
23 1 15 GLU O 1 26 HIS H 1.900 . 2.000 1.866 1.809 1.942 . 0 0 "[ . 1]" 2
24 1 15 GLU O 1 26 HIS N 2.900 2.700 3.100 2.816 2.779 2.857 . 0 0 "[ . 1]" 2
25 1 15 GLU H 1 26 HIS O 1.900 . 2.000 1.886 1.825 1.933 . 0 0 "[ . 1]" 2
26 1 15 GLU N 1 26 HIS O 2.900 2.700 3.100 2.840 2.786 2.890 . 0 0 "[ . 1]" 2
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