NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
649295 |
6pv3   |
30644 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6pv3
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 301
_Distance_constraint_stats_list.Viol_count 233
_Distance_constraint_stats_list.Viol_total 728.716
_Distance_constraint_stats_list.Viol_max 1.608
_Distance_constraint_stats_list.Viol_rms 0.1226
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0242
_Distance_constraint_stats_list.Viol_average_violations_only 0.3128
_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 PRO 3.498 1.321 9 2 "[ .- +1]"
1 2 PHE 13.637 1.321 9 7 "[-** .** +*]"
1 4 CYS 3.673 0.714 4 1 "[ +. 1]"
1 5 THR 9.335 1.608 3 8 "[**+** -* *]"
1 6 TRP 5.368 0.990 5 3 "[ -+ *]"
1 7 ABA 0.856 0.127 7 0 "[ . 1]"
1 8 GLY 0.000 0.000 . 0 "[ . 1]"
1 9 CYS 4.601 1.210 4 2 "[ +. - 1]"
1 10 GLY 15.377 1.608 3 8 "[**+** -* *]"
1 11 LYS 6.746 0.650 6 4 "[* -+ *1]"
1 13 PHE 10.694 1.529 9 8 "[****-* +*]"
1 14 THR 7.378 1.529 9 3 "[ *. - +1]"
1 15 ARG 10.089 1.354 7 4 "[-** . + 1]"
1 16 SER 4.916 0.915 7 1 "[ . + 1]"
1 18 GLU 1.754 0.193 9 0 "[ . 1]"
1 19 LEU 4.322 1.146 10 1 "[ . +]"
1 20 GLN 0.738 0.594 10 1 "[ . +]"
1 22 HIS 9.331 1.133 6 3 "[- *+ 1]"
1 23 LYS 8.730 0.780 5 3 "[ * + -]"
1 25 THR 6.247 1.202 5 3 "[ +* *]"
1 26 HIS 10.450 1.202 5 4 "[ *-+ *]"
1 28 GLY 0.000 0.000 . 0 "[ . 1]"
1 29 GLU 0.884 0.444 6 0 "[ . 1]"
1 30 LYS 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 8 GLY H 1 8 GLY HA2 2.274 . 2.921 2.289 2.259 2.334 . 0 0 "[ . 1]" 1
2 1 2 PHE QB 1 19 LEU QD 2.429 . 3.166 1.888 1.779 2.002 . 0 0 "[ . 1]" 1
3 1 18 GLU H 1 18 GLU HA 2.462 . 3.220 2.721 2.697 2.741 . 0 0 "[ . 1]" 1
4 1 8 GLY H 1 8 GLY HA3 2.500 . 3.281 2.735 2.698 2.764 . 0 0 "[ . 1]" 1
5 1 15 ARG HB2 1 15 ARG QG 2.514 . 3.304 2.150 2.042 2.278 . 0 0 "[ . 1]" 1
6 1 10 GLY H 1 11 LYS QG 2.559 . 3.377 2.992 2.477 3.586 0.209 3 0 "[ . 1]" 1
7 1 6 TRP HB3 1 6 TRP HE3 2.594 . 3.435 2.536 1.964 3.175 . 0 0 "[ . 1]" 1
8 1 26 HIS HA 1 26 HIS HB2 2.664 . 3.551 2.731 2.437 2.898 . 0 0 "[ . 1]" 1
9 1 18 GLU H 1 18 GLU HB2 2.685 . 3.586 2.253 2.171 2.313 . 0 0 "[ . 1]" 1
10 1 29 GLU H 1 29 GLU HA 2.702 . 3.615 2.467 2.127 2.792 . 0 0 "[ . 1]" 1
11 1 4 CYS HB3 1 19 LEU QD 2.711 . 3.630 3.505 3.378 3.706 0.076 10 0 "[ . 1]" 1
12 1 6 TRP HE3 1 23 LYS QD 3.110 . 4.319 2.805 2.392 3.497 . 0 0 "[ . 1]" 1
13 1 9 CYS QB 1 11 LYS H 3.151 . 4.392 2.500 2.266 2.930 . 0 0 "[ . 1]" 1
14 1 19 LEU HA 1 22 HIS HD2 3.156 . 4.401 3.404 2.995 4.136 . 0 0 "[ . 1]" 1
15 1 13 PHE HB2 1 13 PHE QE 3.162 . 4.412 4.273 4.167 4.349 . 0 0 "[ . 1]" 1
16 1 7 ABA H 1 8 GLY H 3.165 . 4.417 3.972 3.940 4.012 . 0 0 "[ . 1]" 1
17 1 29 GLU H 1 29 GLU HB3 3.199 . 4.478 3.076 2.307 3.755 . 0 0 "[ . 1]" 1
18 1 8 GLY HA3 1 9 CYS QB 3.210 . 4.498 3.628 3.531 3.805 . 0 0 "[ . 1]" 1
19 1 13 PHE HB3 1 18 GLU H 3.326 . 4.709 3.441 3.301 3.562 . 0 0 "[ . 1]" 1
20 1 19 LEU HA 1 23 LYS H 3.353 . 4.758 3.563 3.403 3.779 . 0 0 "[ . 1]" 1
21 1 1 PRO QB 1 14 THR HA 3.466 . 4.968 3.108 2.665 3.708 . 0 0 "[ . 1]" 1
22 1 6 TRP HD1 1 8 GLY H 3.530 . 5.087 3.774 3.443 4.066 . 0 0 "[ . 1]" 1
23 1 1 PRO QB 1 1 PRO HG2 . . 2.120 2.202 2.176 2.222 0.102 8 0 "[ . 1]" 1
24 1 6 TRP HH2 1 6 TRP HZ3 1.988 . 2.482 2.436 2.433 2.438 . 0 0 "[ . 1]" 1
25 1 29 GLU HB3 1 29 GLU HG2 2.043 . 2.565 2.548 2.296 3.009 0.444 6 0 "[ . 1]" 1
26 1 23 LYS QD 1 23 LYS QG 2.136 . 2.706 2.036 2.003 2.093 . 0 0 "[ . 1]" 1
27 1 5 THR HB 1 5 THR MG 2.137 . 2.708 2.136 2.129 2.140 . 0 0 "[ . 1]" 1
28 1 13 PHE HB2 1 13 PHE QD 2.144 . 2.718 2.385 2.313 2.444 . 0 0 "[ . 1]" 1
29 1 16 SER HA 1 19 LEU HB3 2.155 . 2.736 2.242 2.147 2.335 . 0 0 "[ . 1]" 1
30 1 11 LYS QD 1 11 LYS QG 2.158 . 2.740 2.082 2.010 2.093 . 0 0 "[ . 1]" 1
31 1 23 LYS HA 1 26 HIS HD2 2.175 . 2.766 2.128 1.979 2.248 . 0 0 "[ . 1]" 1
32 1 6 TRP HA 1 7 ABA H 2.183 . 2.779 2.259 2.130 2.398 . 0 0 "[ . 1]" 1
33 1 13 PHE HB3 1 13 PHE QD 2.187 . 2.785 2.376 2.330 2.449 . 0 0 "[ . 1]" 1
34 1 11 LYS QB 1 11 LYS QG 2.193 . 2.794 2.014 1.995 2.088 . 0 0 "[ . 1]" 1
35 1 2 PHE QB 1 2 PHE QD 2.202 . 2.808 2.124 2.122 2.129 . 0 0 "[ . 1]" 1
36 1 9 CYS QB 1 10 GLY H 2.206 . 2.814 2.816 1.906 4.024 1.210 4 2 "[ +. - 1]" 1
37 1 18 GLU HB3 1 18 GLU HG3 2.208 . 2.817 2.773 2.371 3.010 0.193 9 0 "[ . 1]" 1
38 1 30 LYS HD3 1 30 LYS QE 2.220 . 2.836 2.343 2.310 2.370 . 0 0 "[ . 1]" 1
39 1 25 THR HA 1 25 THR HB 2.225 . 2.844 2.524 2.431 3.020 0.176 6 0 "[ . 1]" 1
40 1 1 PRO QD 1 1 PRO HG2 2.237 . 2.863 2.225 2.187 2.260 . 0 0 "[ . 1]" 1
41 1 23 LYS HA 1 23 LYS QB 2.246 . 2.877 2.397 2.350 2.441 . 0 0 "[ . 1]" 1
42 1 1 PRO QD 1 1 PRO HG3 2.251 . 2.884 2.221 2.189 2.255 . 0 0 "[ . 1]" 1
43 1 15 ARG HA 1 16 SER H 2.275 . 2.922 2.141 2.119 2.192 . 0 0 "[ . 1]" 1
44 1 11 LYS H 1 11 LYS QB 2.289 . 2.944 2.488 2.361 2.668 . 0 0 "[ . 1]" 1
45 1 22 HIS HA 1 22 HIS HB2 2.298 . 2.958 2.364 2.346 2.412 . 0 0 "[ . 1]" 1
46 1 10 GLY H 1 10 GLY QA 2.303 . 2.966 2.380 2.199 2.497 . 0 0 "[ . 1]" 1
47 1 5 THR HA 1 5 THR MG 2.310 . 2.977 2.277 2.250 2.314 . 0 0 "[ . 1]" 1
48 1 19 LEU HA 1 19 LEU HB2 2.320 . 2.993 2.455 2.403 2.481 . 0 0 "[ . 1]" 1
49 1 20 GLN HB3 1 20 GLN QG 2.322 . 2.996 2.225 2.145 2.355 . 0 0 "[ . 1]" 1
50 1 20 GLN HA 1 20 GLN QG 2.323 . 2.998 2.702 2.405 2.993 . 0 0 "[ . 1]" 1
51 1 19 LEU HA 1 19 LEU QD 2.325 . 3.001 2.047 2.005 2.129 . 0 0 "[ . 1]" 1
52 1 22 HIS H 1 22 HIS HB3 2.332 . 3.012 2.293 2.252 2.390 . 0 0 "[ . 1]" 1
53 1 25 THR HB 1 25 THR MG 2.332 . 3.012 2.133 2.131 2.136 . 0 0 "[ . 1]" 1
54 1 6 TRP H 1 6 TRP HB2 2.339 . 3.023 2.496 2.379 2.649 . 0 0 "[ . 1]" 1
55 1 19 LEU HB2 1 19 LEU HG 2.357 . 3.051 2.383 2.284 3.020 . 0 0 "[ . 1]" 1
56 1 19 LEU H 1 19 LEU HB3 2.361 . 3.058 2.480 2.415 2.531 . 0 0 "[ . 1]" 1
57 1 18 GLU HA 1 18 GLU HG2 2.385 . 3.096 2.802 2.564 3.157 0.061 5 0 "[ . 1]" 1
58 1 19 LEU HB3 1 19 LEU HG 2.387 . 3.099 2.560 2.468 2.606 . 0 0 "[ . 1]" 1
59 1 4 CYS HA 1 4 CYS HB2 2.402 . 3.123 2.417 2.327 2.466 . 0 0 "[ . 1]" 1
60 1 9 CYS H 1 9 CYS QB 2.407 . 3.131 2.477 2.291 2.646 . 0 0 "[ . 1]" 1
61 1 2 PHE HA 1 2 PHE QB 2.410 . 3.136 2.342 2.321 2.385 . 0 0 "[ . 1]" 1
62 1 20 GLN HB2 1 20 GLN QG 2.411 . 3.138 2.352 2.304 2.432 . 0 0 "[ . 1]" 1
63 1 4 CYS HB2 1 22 HIS HD2 2.417 . 3.147 2.920 2.700 3.163 0.016 6 0 "[ . 1]" 1
64 1 14 THR MG 1 15 ARG QG 2.421 . 3.153 2.465 1.967 4.507 1.354 7 1 "[ . + 1]" 1
65 1 15 ARG HD2 1 15 ARG QG 2.437 . 3.179 2.334 2.174 2.387 . 0 0 "[ . 1]" 1
66 1 22 HIS H 1 22 HIS HB2 2.439 . 3.182 2.845 2.732 2.939 . 0 0 "[ . 1]" 1
67 1 4 CYS HB2 1 13 PHE QE 2.444 . 3.191 2.799 2.203 3.234 0.043 8 0 "[ . 1]" 1
68 1 25 THR HA 1 25 THR MG 2.447 . 3.196 2.964 2.343 3.226 0.030 9 0 "[ . 1]" 1
69 1 16 SER HA 1 16 SER HB3 2.450 . 3.200 2.649 2.360 3.029 . 0 0 "[ . 1]" 1
70 1 15 ARG HA 1 15 ARG HB3 2.450 . 3.200 2.506 2.446 2.560 . 0 0 "[ . 1]" 1
71 1 18 GLU HA 1 18 GLU HB2 2.454 . 3.207 3.018 3.013 3.022 . 0 0 "[ . 1]" 1
72 1 15 ARG HB3 1 15 ARG QG 2.454 . 3.207 2.340 2.281 2.409 . 0 0 "[ . 1]" 1
73 1 11 LYS QB 1 13 PHE QE 2.463 . 3.222 2.278 2.097 2.580 . 0 0 "[ . 1]" 1
74 1 2 PHE HA 1 2 PHE QD 2.465 . 3.225 2.840 2.732 2.954 . 0 0 "[ . 1]" 1
75 1 13 PHE QD 1 19 LEU QD 2.467 . 3.227 1.955 1.884 2.183 0.016 4 0 "[ . 1]" 1
76 1 4 CYS H 1 4 CYS HB3 2.471 . 3.234 2.425 2.267 2.515 . 0 0 "[ . 1]" 1
77 1 4 CYS HB2 1 19 LEU QD 2.473 . 3.237 2.558 2.212 3.124 . 0 0 "[ . 1]" 1
78 1 19 LEU HB3 1 19 LEU QD 2.473 . 3.237 2.211 2.159 2.261 . 0 0 "[ . 1]" 1
79 1 6 TRP H 1 6 TRP HB3 2.476 . 3.242 2.609 2.538 2.690 . 0 0 "[ . 1]" 1
80 1 26 HIS HB2 1 26 HIS HD2 2.481 . 3.250 2.635 2.611 2.668 . 0 0 "[ . 1]" 1
81 1 9 CYS QB 1 26 HIS HE1 2.484 . 3.255 2.541 2.276 3.107 . 0 0 "[ . 1]" 1
82 1 15 ARG HA 1 15 ARG QG 2.489 . 3.263 2.460 2.336 2.967 . 0 0 "[ . 1]" 1
83 1 2 PHE QE 1 15 ARG HA 2.492 . 3.268 2.749 2.575 2.963 . 0 0 "[ . 1]" 1
84 1 26 HIS HA 1 26 HIS HB3 2.495 . 3.273 2.434 2.392 2.492 . 0 0 "[ . 1]" 1
85 1 19 LEU H 1 19 LEU HB2 2.497 . 3.276 2.491 2.411 2.599 . 0 0 "[ . 1]" 1
86 1 4 CYS HA 1 19 LEU QD 2.499 . 3.279 2.421 1.910 2.943 0.043 10 0 "[ . 1]" 1
87 1 20 GLN HA 1 23 LYS QB 2.499 . 3.279 2.344 2.064 2.490 . 0 0 "[ . 1]" 1
88 1 6 TRP HA 1 6 TRP HB2 2.502 . 3.284 2.542 2.499 2.581 . 0 0 "[ . 1]" 1
89 1 28 GLY H 1 28 GLY HA3 2.502 . 3.284 2.818 2.301 2.952 . 0 0 "[ . 1]" 1
90 1 29 GLU HB2 1 29 GLU HG2 2.516 . 3.307 2.726 2.384 3.005 . 0 0 "[ . 1]" 1
91 1 16 SER HA 1 19 LEU HB2 2.525 . 3.322 2.898 2.776 3.056 . 0 0 "[ . 1]" 1
92 1 13 PHE H 1 13 PHE QD 2.528 . 3.327 2.845 2.601 3.167 . 0 0 "[ . 1]" 1
93 1 19 LEU QD 1 22 HIS HD2 2.528 . 3.327 3.171 2.998 3.427 0.100 3 0 "[ . 1]" 1
94 1 15 ARG H 1 15 ARG HB2 2.532 . 3.333 2.631 2.548 2.741 . 0 0 "[ . 1]" 1
95 1 4 CYS H 1 4 CYS HB2 2.539 . 3.345 2.691 2.576 2.789 . 0 0 "[ . 1]" 1
96 1 6 TRP HA 1 6 TRP HB3 2.541 . 3.348 3.020 3.007 3.026 . 0 0 "[ . 1]" 1
97 1 14 THR HA 1 14 THR MG 2.547 . 3.358 2.948 2.272 3.220 . 0 0 "[ . 1]" 1
98 1 14 THR HA 1 14 THR HB 2.549 . 3.361 2.583 2.415 3.027 . 0 0 "[ . 1]" 1
99 1 13 PHE HA 1 13 PHE QD 2.549 . 3.361 2.940 2.756 3.092 . 0 0 "[ . 1]" 1
100 1 20 GLN HA 1 20 GLN HB3 2.553 . 3.368 3.018 3.017 3.021 . 0 0 "[ . 1]" 1
101 1 22 HIS HB3 1 22 HIS HD2 2.555 . 3.371 2.779 2.753 2.810 . 0 0 "[ . 1]" 1
102 1 19 LEU HB3 1 20 GLN H 2.559 . 3.377 2.376 2.302 2.459 . 0 0 "[ . 1]" 1
103 1 13 PHE QD 1 18 GLU HB2 2.561 . 3.381 3.083 2.852 3.397 0.016 10 0 "[ . 1]" 1
104 1 25 THR H 1 25 THR HA 2.575 . 3.404 2.885 2.829 2.905 . 0 0 "[ . 1]" 1
105 1 15 ARG HD3 1 15 ARG QG 2.577 . 3.407 2.322 2.175 2.369 . 0 0 "[ . 1]" 1
106 1 13 PHE HA 1 13 PHE HB3 2.581 . 3.414 2.466 2.440 2.491 . 0 0 "[ . 1]" 1
107 1 6 TRP HB3 1 9 CYS QB 2.583 . 3.417 1.936 1.780 1.999 0.037 4 0 "[ . 1]" 1
108 1 19 LEU H 1 20 GLN H 2.586 . 3.422 2.759 2.694 2.825 . 0 0 "[ . 1]" 1
109 1 11 LYS H 1 11 LYS HA 2.594 . 3.435 2.913 2.810 2.944 . 0 0 "[ . 1]" 1
110 1 20 GLN H 1 20 GLN HB2 2.596 . 3.439 2.505 2.424 2.583 . 0 0 "[ . 1]" 1
111 1 20 GLN HA 1 20 GLN HB2 2.599 . 3.443 2.483 2.466 2.511 . 0 0 "[ . 1]" 1
112 1 16 SER HA 1 16 SER HB2 2.601 . 3.447 2.579 2.504 3.025 . 0 0 "[ . 1]" 1
113 1 23 LYS H 1 23 LYS QB 2.605 . 3.453 2.281 2.204 2.469 . 0 0 "[ . 1]" 1
114 1 25 THR H 1 25 THR MG 2.608 . 3.458 2.313 1.983 3.743 0.285 6 0 "[ . 1]" 1
115 1 19 LEU H 1 19 LEU HA 2.608 . 3.458 2.814 2.799 2.833 . 0 0 "[ . 1]" 1
116 1 22 HIS HB3 1 23 LYS H 2.610 . 3.461 2.518 2.386 2.672 . 0 0 "[ . 1]" 1
117 1 25 THR H 1 26 HIS H 2.610 . 3.461 2.437 2.328 2.668 . 0 0 "[ . 1]" 1
118 1 2 PHE QB 1 19 LEU HG 2.614 . 3.468 2.466 1.979 4.614 1.146 10 1 "[ . +]" 1
119 1 6 TRP HB2 1 6 TRP HE3 2.617 . 3.473 2.505 2.431 2.545 . 0 0 "[ . 1]" 1
120 1 13 PHE HB2 1 19 LEU HB2 2.624 . 3.484 2.397 2.090 2.742 . 0 0 "[ . 1]" 1
121 1 23 LYS HA 1 23 LYS QD 2.628 . 3.492 2.129 2.050 2.236 . 0 0 "[ . 1]" 1
122 1 13 PHE H 1 13 PHE HB2 2.631 . 3.496 2.702 2.634 2.804 . 0 0 "[ . 1]" 1
123 1 15 ARG HA 1 15 ARG HB2 2.633 . 3.500 3.018 3.009 3.023 . 0 0 "[ . 1]" 1
124 1 4 CYS HB3 1 11 LYS H 2.638 . 3.508 2.433 2.173 2.584 . 0 0 "[ . 1]" 1
125 1 6 TRP HB3 1 6 TRP HD1 2.641 . 3.513 2.713 2.675 2.797 . 0 0 "[ . 1]" 1
126 1 22 HIS H 1 22 HIS HA 2.643 . 3.516 2.871 2.851 2.898 . 0 0 "[ . 1]" 1
127 1 9 CYS H 1 9 CYS HA 2.653 . 3.533 2.928 2.896 2.944 . 0 0 "[ . 1]" 1
128 1 19 LEU HA 1 19 LEU HB3 2.656 . 3.538 3.020 3.012 3.022 . 0 0 "[ . 1]" 1
129 1 22 HIS HA 1 22 HIS HB3 2.658 . 3.541 3.010 3.006 3.018 . 0 0 "[ . 1]" 1
130 1 20 GLN H 1 20 GLN HB3 2.664 . 3.551 2.577 2.521 2.666 . 0 0 "[ . 1]" 1
131 1 25 THR H 1 25 THR HB 2.666 . 3.555 2.869 2.494 3.661 0.106 5 0 "[ . 1]" 1
132 1 23 LYS H 1 23 LYS HA 2.669 . 3.559 2.760 2.742 2.782 . 0 0 "[ . 1]" 1
133 1 20 GLN H 1 20 GLN HA 2.674 . 3.568 2.829 2.800 2.859 . 0 0 "[ . 1]" 1
134 1 4 CYS HA 1 4 CYS HB3 2.674 . 3.568 3.020 2.996 3.027 . 0 0 "[ . 1]" 1
135 1 11 LYS H 1 11 LYS QG 2.680 . 3.578 2.705 2.235 3.063 . 0 0 "[ . 1]" 1
136 1 19 LEU HB2 1 19 LEU QD 2.688 . 3.591 2.432 2.128 2.500 . 0 0 "[ . 1]" 1
137 1 18 GLU HA 1 18 GLU HG3 2.688 . 3.591 3.330 2.955 3.760 0.169 8 0 "[ . 1]" 1
138 1 10 GLY H 1 11 LYS H 2.691 . 3.596 2.596 2.196 3.109 . 0 0 "[ . 1]" 1
139 1 28 GLY H 1 28 GLY HA2 2.696 . 3.605 2.386 2.295 2.841 . 0 0 "[ . 1]" 1
140 1 23 LYS QG 1 26 HIS HD2 2.705 . 3.620 3.796 3.247 4.400 0.780 5 2 "[ - + 1]" 1
141 1 6 TRP H 1 6 TRP HA 2.708 . 3.625 2.871 2.816 2.917 . 0 0 "[ . 1]" 1
142 1 29 GLU HA 1 29 GLU HB2 2.708 . 3.625 2.765 2.478 3.026 . 0 0 "[ . 1]" 1
143 1 18 GLU HB2 1 18 GLU HG2 2.711 . 3.630 2.774 2.374 3.007 . 0 0 "[ . 1]" 1
144 1 15 ARG HB2 1 18 GLU H 2.723 . 3.650 2.360 2.161 2.651 . 0 0 "[ . 1]" 1
145 1 11 LYS QB 1 13 PHE HZ 2.723 . 3.650 2.779 2.457 3.198 . 0 0 "[ . 1]" 1
146 1 13 PHE QD 1 18 GLU HB3 2.739 . 3.677 2.470 2.196 2.845 . 0 0 "[ . 1]" 1
147 1 13 PHE HZ 1 22 HIS HB2 2.742 . 3.682 2.631 2.465 2.823 . 0 0 "[ . 1]" 1
148 1 13 PHE HB3 1 15 ARG H 2.742 . 3.682 2.619 2.446 2.892 . 0 0 "[ . 1]" 1
149 1 16 SER HA 1 19 LEU QD 2.762 . 3.715 3.239 2.729 3.467 . 0 0 "[ . 1]" 1
150 1 16 SER H 1 16 SER HB2 2.762 . 3.715 3.023 2.440 3.579 . 0 0 "[ . 1]" 1
151 1 5 THR HA 1 10 GLY QA 2.765 . 3.721 3.626 2.670 5.329 1.608 3 3 "[ + * -]" 1
152 1 15 ARG H 1 15 ARG HA 2.769 . 3.727 2.939 2.928 2.952 . 0 0 "[ . 1]" 1
153 1 15 ARG H 1 15 ARG HB3 2.772 . 3.733 3.766 3.714 3.836 0.103 6 0 "[ . 1]" 1
154 1 22 HIS HD2 1 26 HIS HD2 2.776 . 3.739 3.329 2.922 3.572 . 0 0 "[ . 1]" 1
155 1 16 SER H 1 16 SER HA 2.776 . 3.739 2.820 2.803 2.843 . 0 0 "[ . 1]" 1
156 1 16 SER HA 1 19 LEU H 2.783 . 3.751 3.517 3.237 3.656 . 0 0 "[ . 1]" 1
157 1 9 CYS HA 1 9 CYS QB 2.793 . 3.768 2.415 2.373 2.447 . 0 0 "[ . 1]" 1
158 1 13 PHE QE 1 19 LEU QD 2.797 . 3.775 2.931 2.778 3.188 . 0 0 "[ . 1]" 1
159 1 1 PRO QB 1 14 THR HA 2.805 . 3.788 3.173 2.679 3.906 0.118 9 0 "[ . 1]" 1
160 1 19 LEU HB2 1 20 GLN H 2.808 . 3.794 3.752 3.705 3.816 0.022 10 0 "[ . 1]" 1
161 1 4 CYS HB3 1 11 LYS QB 2.808 . 3.794 2.729 2.510 3.072 . 0 0 "[ . 1]" 1
162 1 13 PHE QD 1 19 LEU HB2 2.808 . 3.794 3.387 3.119 3.553 . 0 0 "[ . 1]" 1
163 1 15 ARG HB3 1 15 ARG HD2 2.812 . 3.801 2.998 2.386 3.762 . 0 0 "[ . 1]" 1
164 1 2 PHE QD 1 15 ARG HA 2.816 . 3.807 3.486 3.034 3.710 . 0 0 "[ . 1]" 1
165 1 23 LYS H 1 23 LYS QD 2.816 . 3.807 4.104 3.423 4.480 0.673 3 2 "[ + . -]" 1
166 1 13 PHE HB3 1 18 GLU HB3 2.820 . 3.814 3.259 2.690 3.805 . 0 0 "[ . 1]" 1
167 1 4 CYS HB3 1 13 PHE QE 2.824 . 3.821 3.464 2.797 4.173 0.352 3 0 "[ . 1]" 1
168 1 30 LYS HA 1 30 LYS HB2 2.824 . 3.821 2.650 2.467 3.027 . 0 0 "[ . 1]" 1
169 1 13 PHE QE 1 22 HIS HD2 2.824 . 3.821 3.569 3.398 3.796 . 0 0 "[ . 1]" 1
170 1 23 LYS HA 1 23 LYS QG 2.828 . 3.828 2.822 2.674 3.058 . 0 0 "[ . 1]" 1
171 1 23 LYS HA 1 26 HIS HB2 2.832 . 3.834 3.566 3.231 3.860 0.026 8 0 "[ . 1]" 1
172 1 23 LYS QD 1 23 LYS QE 2.840 . 3.848 2.061 2.011 2.095 . 0 0 "[ . 1]" 1
173 1 15 ARG H 1 15 ARG QG 2.840 . 3.848 3.035 2.733 3.181 . 0 0 "[ . 1]" 1
174 1 13 PHE QD 1 19 LEU HA 2.844 . 3.855 3.104 2.925 3.328 . 0 0 "[ . 1]" 1
175 1 22 HIS H 1 23 LYS H 2.861 . 3.884 2.560 2.419 2.701 . 0 0 "[ . 1]" 1
176 1 15 ARG HB3 1 16 SER H 2.861 . 3.884 3.189 2.847 3.402 . 0 0 "[ . 1]" 1
177 1 11 LYS HA 1 11 LYS QG 2.870 . 3.900 2.842 2.465 2.990 . 0 0 "[ . 1]" 1
178 1 13 PHE QE 1 22 HIS HB2 2.874 . 3.907 3.072 2.975 3.163 . 0 0 "[ . 1]" 1
179 1 13 PHE HA 1 13 PHE HB2 2.874 . 3.907 3.029 3.025 3.034 . 0 0 "[ . 1]" 1
180 1 28 GLY HA3 1 29 GLU H 2.879 . 3.915 2.701 2.201 3.541 . 0 0 "[ . 1]" 1
181 1 22 HIS HD2 1 23 LYS HA 2.888 . 3.931 2.725 2.538 2.925 . 0 0 "[ . 1]" 1
182 1 25 THR HB 1 26 HIS H 2.893 . 3.939 3.844 2.525 4.219 0.280 7 0 "[ . 1]" 1
183 1 6 TRP H 1 9 CYS QB 2.893 . 3.939 2.749 2.395 3.147 . 0 0 "[ . 1]" 1
184 1 11 LYS HA 1 11 LYS QD 2.893 . 3.939 2.321 2.033 4.240 0.301 2 0 "[ . 1]" 1
185 1 2 PHE QD 1 19 LEU QD 2.897 . 3.946 4.051 3.386 4.332 0.386 7 0 "[ . 1]" 1
186 1 13 PHE HB3 1 19 LEU HB2 2.897 . 3.946 3.522 3.323 3.806 . 0 0 "[ . 1]" 1
187 1 6 TRP HA 1 6 TRP HE3 2.902 . 3.955 3.419 3.224 3.729 . 0 0 "[ . 1]" 1
188 1 4 CYS H 1 4 CYS HA 2.902 . 3.955 2.836 2.772 2.896 . 0 0 "[ . 1]" 1
189 1 20 GLN HA 1 23 LYS H 2.909 . 3.967 3.410 3.157 3.770 . 0 0 "[ . 1]" 1
190 1 22 HIS HA 1 25 THR MG 2.909 . 3.967 3.629 3.020 5.100 1.133 6 1 "[ .+ 1]" 1
191 1 15 ARG HB2 1 16 SER H 2.911 . 3.970 4.167 3.968 4.310 0.340 3 0 "[ . 1]" 1
192 1 13 PHE HB3 1 18 GLU HB2 2.912 . 3.972 2.439 2.092 2.871 . 0 0 "[ . 1]" 1
193 1 1 PRO HA 1 2 PHE QD 2.914 . 3.975 3.941 3.393 5.296 1.321 9 2 "[ .- +1]" 1
194 1 22 HIS HD2 1 23 LYS QD 2.916 . 3.979 3.459 2.417 4.204 0.225 3 0 "[ . 1]" 1
195 1 29 GLU H 1 29 GLU HB2 2.920 . 3.986 2.945 2.458 3.590 . 0 0 "[ . 1]" 1
196 1 2 PHE QE 1 16 SER H 2.924 . 3.993 2.914 2.631 3.211 . 0 0 "[ . 1]" 1
197 1 14 THR HB 1 15 ARG H 2.932 . 4.007 4.022 2.848 4.466 0.459 6 0 "[ . 1]" 1
198 1 22 HIS HB2 1 22 HIS HD2 2.937 . 4.015 3.881 3.864 3.900 . 0 0 "[ . 1]" 1
199 1 11 LYS QE 1 11 LYS QG 2.940 . 4.021 2.319 2.127 2.752 . 0 0 "[ . 1]" 1
200 1 2 PHE QB 1 13 PHE HB3 2.941 . 4.022 4.255 3.669 4.714 0.692 2 2 "[ +- . 1]" 1
201 1 18 GLU H 1 18 GLU HG2 2.946 . 4.031 2.988 2.304 3.559 . 0 0 "[ . 1]" 1
202 1 9 CYS H 1 10 GLY H 2.946 . 4.031 3.801 2.606 4.446 0.415 2 0 "[ . 1]" 1
203 1 13 PHE QE 1 22 HIS HB3 2.948 . 4.034 3.390 3.162 3.531 . 0 0 "[ . 1]" 1
204 1 26 HIS HB3 1 26 HIS HD2 2.949 . 4.036 3.695 3.629 3.774 . 0 0 "[ . 1]" 1
205 1 5 THR HA 1 6 TRP H 2.949 . 4.036 2.863 2.667 3.178 . 0 0 "[ . 1]" 1
206 1 13 PHE HB2 1 19 LEU QD 2.951 . 4.039 3.086 2.846 3.289 . 0 0 "[ . 1]" 1
207 1 6 TRP HB2 1 6 TRP HD1 2.951 . 4.040 3.834 3.814 3.868 . 0 0 "[ . 1]" 1
208 1 2 PHE QB 1 19 LEU QD 2.954 . 4.044 2.822 1.935 3.140 . 0 0 "[ . 1]" 1
209 1 10 GLY QA 1 11 LYS H 2.954 . 4.044 2.557 2.468 2.734 . 0 0 "[ . 1]" 1
210 1 22 HIS HE1 1 25 THR MG 2.961 . 4.057 3.568 3.065 4.785 0.728 5 1 "[ + 1]" 1
211 1 29 GLU HA 1 29 GLU HB3 2.962 . 4.059 2.685 2.419 3.026 . 0 0 "[ . 1]" 1
212 1 23 LYS QD 1 26 HIS HD2 2.966 . 4.066 2.196 1.989 2.614 . 0 0 "[ . 1]" 1
213 1 15 ARG HB3 1 18 GLU H 2.976 . 4.083 2.859 2.529 3.238 . 0 0 "[ . 1]" 1
214 1 11 LYS QD 1 13 PHE QE 2.986 . 4.100 4.377 3.714 4.746 0.646 6 4 "[* -+ *1]" 1
215 1 11 LYS QD 1 22 HIS HE1 2.993 . 4.113 4.110 2.281 4.763 0.650 6 2 "[- .+ 1]" 1
216 1 13 PHE H 1 13 PHE HA 2.998 . 4.122 2.938 2.926 2.948 . 0 0 "[ . 1]" 1
217 1 4 CYS HB3 1 22 HIS HD2 3.012 . 4.146 4.093 3.662 4.519 0.373 4 0 "[ . 1]" 1
218 1 25 THR HA 1 26 HIS H 3.013 . 4.148 3.518 3.421 3.568 . 0 0 "[ . 1]" 1
219 1 2 PHE QD 1 14 THR HA 3.017 . 4.154 3.224 2.917 3.592 . 0 0 "[ . 1]" 1
220 1 19 LEU HA 1 22 HIS H 3.018 . 4.157 3.582 3.449 3.722 . 0 0 "[ . 1]" 1
221 1 2 PHE QE 1 16 SER HB2 3.029 . 4.176 3.742 2.655 4.734 0.558 7 1 "[ . + 1]" 1
222 1 25 THR MG 1 26 HIS HA 3.040 . 4.195 3.842 3.389 5.397 1.202 5 2 "[ + -]" 1
223 1 13 PHE H 1 13 PHE HB3 3.042 . 4.199 3.809 3.769 3.869 . 0 0 "[ . 1]" 1
224 1 20 GLN HE22 1 20 GLN QG 3.061 . 4.232 3.383 3.232 3.499 . 0 0 "[ . 1]" 1
225 1 6 TRP HB3 1 7 ABA H 3.065 . 4.239 3.759 3.546 3.993 . 0 0 "[ . 1]" 1
226 1 6 TRP HB3 1 26 HIS HD2 3.066 . 4.241 4.599 4.301 5.231 0.990 5 3 "[ -+ *]" 1
227 1 19 LEU QD 1 22 HIS HB3 3.069 . 4.246 3.174 2.788 3.435 . 0 0 "[ . 1]" 1
228 1 14 THR MG 1 15 ARG H 3.086 . 4.276 3.275 2.849 4.192 . 0 0 "[ . 1]" 1
229 1 1 PRO HA 1 2 PHE H 3.088 . 4.280 2.705 2.359 3.589 . 0 0 "[ . 1]" 1
230 1 11 LYS H 1 11 LYS QD 3.092 . 4.287 3.912 3.686 4.205 . 0 0 "[ . 1]" 1
231 1 28 GLY HA2 1 29 GLU H 3.094 . 4.291 3.276 2.474 3.556 . 0 0 "[ . 1]" 1
232 1 26 HIS H 1 26 HIS HD2 3.096 . 4.294 3.322 2.980 3.600 . 0 0 "[ . 1]" 1
233 1 4 CYS HB3 1 10 GLY H 3.101 . 4.303 4.102 3.680 5.017 0.714 4 1 "[ +. 1]" 1
234 1 13 PHE QD 1 19 LEU HG 3.108 . 4.316 4.095 3.905 4.857 0.541 10 1 "[ . +]" 1
235 1 2 PHE QB 1 13 PHE H 3.131 . 4.356 3.320 3.014 3.528 . 0 0 "[ . 1]" 1
236 1 2 PHE H 1 2 PHE QD 3.133 . 4.360 2.726 2.450 2.925 . 0 0 "[ . 1]" 1
237 1 11 LYS QB 1 13 PHE QD 3.142 . 4.376 3.858 3.603 4.078 . 0 0 "[ . 1]" 1
238 1 2 PHE QD 1 16 SER HA 3.146 . 4.383 3.448 3.095 3.632 . 0 0 "[ . 1]" 1
239 1 19 LEU HA 1 20 GLN H 3.149 . 4.388 3.562 3.550 3.572 . 0 0 "[ . 1]" 1
240 1 15 ARG HB3 1 15 ARG HD3 3.157 . 4.403 2.742 2.411 3.620 . 0 0 "[ . 1]" 1
241 1 18 GLU HA 1 22 HIS H 3.161 . 4.410 3.839 3.638 3.977 . 0 0 "[ . 1]" 1
242 1 2 PHE HZ 1 15 ARG HA 3.164 . 4.415 4.735 4.358 5.117 0.702 2 3 "[-+* . 1]" 1
243 1 13 PHE HZ 1 22 HIS HE1 3.174 . 4.433 3.974 3.676 4.392 . 0 0 "[ . 1]" 1
244 1 4 CYS H 1 19 LEU QD 3.178 . 4.440 3.046 2.810 3.288 . 0 0 "[ . 1]" 1
245 1 6 TRP HD1 1 9 CYS QB 3.178 . 4.440 3.082 2.696 3.344 . 0 0 "[ . 1]" 1
246 1 6 TRP HD1 1 26 HIS HE1 3.179 . 4.442 3.583 3.310 3.835 . 0 0 "[ . 1]" 1
247 1 22 HIS HB2 1 23 LYS H 3.181 . 4.446 3.913 3.813 4.015 . 0 0 "[ . 1]" 1
248 1 9 CYS HA 1 10 GLY H 3.189 . 4.460 2.836 2.275 3.581 . 0 0 "[ . 1]" 1
249 1 5 THR HA 1 10 GLY H 3.193 . 4.468 5.062 4.451 5.638 1.170 2 7 "[*+*** -* 1]" 1
250 1 6 TRP H 1 7 ABA H 3.199 . 4.478 4.562 4.462 4.605 0.127 7 0 "[ . 1]" 1
251 1 14 THR HA 1 15 ARG H 3.200 . 4.480 3.334 3.166 3.519 . 0 0 "[ . 1]" 1
252 1 25 THR MG 1 26 HIS H 3.206 . 4.491 2.805 2.290 3.873 . 0 0 "[ . 1]" 1
253 1 6 TRP HB3 1 26 HIS HE1 3.210 . 4.498 3.404 3.141 3.656 . 0 0 "[ . 1]" 1
254 1 23 LYS QB 1 26 HIS HD2 3.212 . 4.501 4.006 3.819 4.193 . 0 0 "[ . 1]" 1
255 1 6 TRP HA 1 6 TRP HD1 3.214 . 4.506 3.984 3.705 4.136 . 0 0 "[ . 1]" 1
256 1 22 HIS HA 1 23 LYS H 3.219 . 4.515 3.579 3.566 3.591 . 0 0 "[ . 1]" 1
257 1 2 PHE QD 1 16 SER HB2 3.222 . 4.520 4.191 3.371 5.435 0.915 7 1 "[ . + 1]" 1
258 1 11 LYS QD 1 11 LYS QE 3.224 . 4.524 2.032 2.002 2.090 . 0 0 "[ . 1]" 1
259 1 14 THR HA 1 15 ARG HA 3.225 . 4.525 4.471 4.440 4.530 0.005 9 0 "[ . 1]" 1
260 1 22 HIS HD2 1 23 LYS QG 3.240 . 4.552 4.521 2.980 5.002 0.450 3 0 "[ . 1]" 1
261 1 22 HIS HD2 1 23 LYS H 3.256 . 4.582 3.031 2.894 3.262 . 0 0 "[ . 1]" 1
262 1 13 PHE HB2 1 15 ARG H 3.264 . 4.596 3.466 3.204 3.845 . 0 0 "[ . 1]" 1
263 1 20 GLN HE21 1 20 GLN QG 3.266 . 4.600 2.503 2.176 2.837 . 0 0 "[ . 1]" 1
264 1 6 TRP HB2 1 9 CYS QB 3.286 . 4.636 3.274 3.138 3.465 . 0 0 "[ . 1]" 1
265 1 2 PHE QE 1 14 THR HA 3.291 . 4.645 4.145 3.674 4.606 . 0 0 "[ . 1]" 1
266 1 2 PHE QD 1 16 SER H 3.299 . 4.660 3.682 3.442 3.958 . 0 0 "[ . 1]" 1
267 1 4 CYS H 1 11 LYS H 3.304 . 4.668 3.435 3.172 3.892 . 0 0 "[ . 1]" 1
268 1 11 LYS QE 1 22 HIS HE1 3.305 . 4.670 3.828 3.192 4.771 0.101 6 0 "[ . 1]" 1
269 1 2 PHE QE 1 16 SER HB3 3.321 . 4.699 3.626 2.662 4.980 0.281 7 0 "[ . 1]" 1
270 1 4 CYS H 1 13 PHE QD 3.328 . 4.713 3.588 3.113 3.846 . 0 0 "[ . 1]" 1
271 1 14 THR H 1 15 ARG H 3.332 . 4.720 2.277 2.002 2.400 . 0 0 "[ . 1]" 1
272 1 30 LYS H 1 30 LYS HB2 3.345 . 4.743 2.997 2.474 3.892 . 0 0 "[ . 1]" 1
273 1 16 SER HA 1 20 GLN H 3.351 . 4.755 3.963 3.897 4.078 . 0 0 "[ . 1]" 1
274 1 6 TRP HE1 1 26 HIS HB3 3.351 . 4.755 4.154 3.400 5.435 0.680 5 1 "[ + 1]" 1
275 1 15 ARG HA 1 15 ARG HD2 3.391 . 4.828 4.452 3.063 4.783 . 0 0 "[ . 1]" 1
276 1 4 CYS H 1 13 PHE QE 3.397 . 4.839 3.665 2.907 4.148 . 0 0 "[ . 1]" 1
277 1 19 LEU H 1 19 LEU QD 3.399 . 4.844 3.669 3.647 3.736 . 0 0 "[ . 1]" 1
278 1 4 CYS HA 1 22 HIS HD2 3.420 . 4.882 4.618 3.716 5.268 0.386 6 0 "[ . 1]" 1
279 1 19 LEU QD 1 20 GLN QG 3.425 . 4.891 4.356 3.799 5.485 0.594 10 1 "[ . +]" 1
280 1 6 TRP HE3 1 26 HIS HD2 3.425 . 4.891 4.134 3.940 4.250 . 0 0 "[ . 1]" 1
281 1 22 HIS HA 1 22 HIS HD2 3.436 . 4.911 4.378 4.274 4.451 . 0 0 "[ . 1]" 1
282 1 26 HIS HA 1 26 HIS HD2 3.439 . 4.917 4.672 4.531 4.766 . 0 0 "[ . 1]" 1
283 1 23 LYS H 1 23 LYS QG 3.451 . 4.940 3.710 2.260 4.081 . 0 0 "[ . 1]" 1
284 1 23 LYS HA 1 25 THR H 3.456 . 4.949 3.970 3.844 4.082 . 0 0 "[ . 1]" 1
285 1 13 PHE QD 1 14 THR MG 3.481 . 4.996 5.215 4.712 6.525 1.529 9 2 "[ -. +1]" 1
286 1 19 LEU QD 1 23 LYS H 3.497 . 5.026 3.404 3.298 3.783 . 0 0 "[ . 1]" 1
287 1 15 ARG HA 1 16 SER HA 3.504 . 5.039 4.324 4.287 4.358 . 0 0 "[ . 1]" 1
288 1 6 TRP HB3 1 9 CYS H 3.511 . 5.052 3.661 3.389 3.808 . 0 0 "[ . 1]" 1
289 1 6 TRP HB2 1 7 ABA H 3.534 . 5.095 4.094 3.987 4.327 . 0 0 "[ . 1]" 1
290 1 14 THR H 1 14 THR HB 3.563 . 5.150 2.867 2.550 3.708 . 0 0 "[ . 1]" 1
291 1 6 TRP H 1 6 TRP HE3 3.563 . 5.150 4.614 4.427 4.816 . 0 0 "[ . 1]" 1
292 1 20 GLN H 1 23 LYS H 3.571 . 5.165 4.644 4.469 4.781 . 0 0 "[ . 1]" 1
293 1 13 PHE HZ 1 22 HIS HB3 3.586 . 5.193 3.437 3.035 3.765 . 0 0 "[ . 1]" 1
294 1 6 TRP HD1 1 7 ABA H 3.607 . 5.233 3.063 2.601 3.348 . 0 0 "[ . 1]" 1
295 1 6 TRP HB2 1 26 HIS HE1 3.616 . 5.250 4.457 4.155 4.694 . 0 0 "[ . 1]" 1
296 1 25 THR MG 1 26 HIS HD2 3.627 . 5.272 3.826 3.191 5.229 . 0 0 "[ . 1]" 1
297 1 19 LEU QD 1 20 GLN HE21 3.641 . 5.298 4.197 2.682 5.420 0.122 6 0 "[ . 1]" 1
298 1 6 TRP H 1 6 TRP HD1 3.675 . 5.363 5.021 4.928 5.074 . 0 0 "[ . 1]" 1
299 1 22 HIS H 1 22 HIS HD2 3.706 . 5.423 4.639 4.508 4.840 . 0 0 "[ . 1]" 1
300 1 22 HIS HA 1 25 THR H 3.774 . 5.554 3.810 3.589 3.974 . 0 0 "[ . 1]" 1
301 1 5 THR MG 1 6 TRP H 3.891 . 5.783 4.292 4.167 4.385 . 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 20
_Distance_constraint_stats_list.Viol_count 10
_Distance_constraint_stats_list.Viol_total 4.694
_Distance_constraint_stats_list.Viol_max 0.132
_Distance_constraint_stats_list.Viol_rms 0.0141
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0023
_Distance_constraint_stats_list.Viol_average_violations_only 0.0469
_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 PHE 0.140 0.053 6 0 "[ . 1]"
1 4 CYS 0.000 0.000 . 0 "[ . 1]"
1 6 TRP 0.000 0.000 . 0 "[ . 1]"
1 9 CYS 0.000 0.000 . 0 "[ . 1]"
1 11 LYS 0.000 0.000 . 0 "[ . 1]"
1 13 PHE 0.140 0.053 6 0 "[ . 1]"
1 15 ARG 0.000 0.000 . 0 "[ . 1]"
1 16 SER 0.000 0.000 . 0 "[ . 1]"
1 18 GLU 0.000 0.000 . 0 "[ . 1]"
1 19 LEU 0.000 0.000 . 0 "[ . 1]"
1 20 GLN 0.000 0.000 . 0 "[ . 1]"
1 22 HIS 0.000 0.000 . 0 "[ . 1]"
1 23 LYS 0.329 0.132 10 0 "[ . 1]"
1 25 THR 0.000 0.000 . 0 "[ . 1]"
1 26 HIS 0.329 0.132 10 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 PHE H 1 13 PHE O 1.900 . 2.000 1.872 1.821 2.025 0.025 9 0 "[ . 1]" 2
2 1 2 PHE N 1 13 PHE O 2.900 2.700 3.100 2.808 2.762 2.929 . 0 0 "[ . 1]" 2
3 1 2 PHE O 1 13 PHE H 1.900 . 2.000 1.798 1.747 1.829 0.053 6 0 "[ . 1]" 2
4 1 2 PHE O 1 13 PHE N 2.900 2.700 3.100 2.761 2.721 2.801 . 0 0 "[ . 1]" 2
5 1 4 CYS H 1 11 LYS O 1.900 . 2.000 1.853 1.820 1.891 . 0 0 "[ . 1]" 2
6 1 4 CYS N 1 11 LYS O 2.900 2.700 3.100 2.802 2.728 2.871 . 0 0 "[ . 1]" 2
7 1 6 TRP O 1 9 CYS H 1.900 . 2.000 1.894 1.827 1.980 . 0 0 "[ . 1]" 2
8 1 6 TRP O 1 9 CYS N 2.900 2.700 3.100 2.813 2.750 2.924 . 0 0 "[ . 1]" 2
9 1 15 ARG O 1 19 LEU H 1.900 . 2.000 1.962 1.937 1.980 . 0 0 "[ . 1]" 2
10 1 15 ARG O 1 19 LEU N 2.900 2.700 3.100 2.895 2.858 2.944 . 0 0 "[ . 1]" 2
11 1 16 SER O 1 20 GLN H 1.900 . 2.000 1.933 1.888 1.996 . 0 0 "[ . 1]" 2
12 1 16 SER O 1 20 GLN N 2.900 2.700 3.100 2.808 2.735 2.844 . 0 0 "[ . 1]" 2
13 1 18 GLU O 1 22 HIS H 1.900 . 2.000 1.887 1.827 1.931 . 0 0 "[ . 1]" 2
14 1 18 GLU O 1 22 HIS N 2.900 2.700 3.100 2.754 2.719 2.788 . 0 0 "[ . 1]" 2
15 1 19 LEU O 1 23 LYS H 1.900 . 2.000 1.867 1.830 1.898 . 0 0 "[ . 1]" 2
16 1 19 LEU O 1 23 LYS N 2.900 2.700 3.100 2.814 2.758 2.858 . 0 0 "[ . 1]" 2
17 1 22 HIS O 1 25 THR H 1.900 . 2.000 1.881 1.811 1.926 . 0 0 "[ . 1]" 2
18 1 22 HIS O 1 25 THR N 2.900 2.700 3.100 2.856 2.779 2.910 . 0 0 "[ . 1]" 2
19 1 23 LYS O 1 26 HIS H 1.900 . 2.000 2.006 1.905 2.132 0.132 10 0 "[ . 1]" 2
20 1 23 LYS O 1 26 HIS N 2.900 2.700 3.100 2.824 2.775 2.856 . 0 0 "[ . 1]" 2
stop_
save_
Contact the webmaster for help, if required. Sunday, May 5, 2024 2:38:08 PM GMT (wattos1)