NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
496991 |
2xks   |
17165 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2xks
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 205
_Distance_constraint_stats_list.Viol_count 3530
_Distance_constraint_stats_list.Viol_total 122406.289
_Distance_constraint_stats_list.Viol_max 5.807
_Distance_constraint_stats_list.Viol_rms 1.1059
_Distance_constraint_stats_list.Viol_average_all_restraints 0.6634
_Distance_constraint_stats_list.Viol_average_violations_only 1.1559
_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 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 2 GLN 1.842 0.291 3 0 "[ . 1 . 2 . 3]"
1 3 ARG 5.401 0.832 30 1 "[ . 1 . 2 . +]"
1 4 THR 0.460 0.397 30 0 "[ . 1 . 2 . 3]"
1 5 PRO 41.653 1.382 19 30 [************-*****+***********]
1 6 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 7 ILE 393.123 4.124 7 30 [******+**********-************]
1 8 GLN 5.045 0.294 13 0 "[ . 1 . 2 . 3]"
1 9 VAL 202.259 3.755 26 30 [-************************+****]
1 10 TYR 96.068 3.469 27 30 [-*************************+***]
1 11 SER 0.309 0.066 7 0 "[ . 1 . 2 . 3]"
1 12 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 14 PRO 1.190 0.201 8 0 "[ . 1 . 2 . 3]"
1 15 ALA 28.724 1.100 11 30 [**********+*****************-*]
1 16 GLU 20.008 0.931 5 9 "[ + 1 - *. *** . ***3]"
1 17 ASN 0.199 0.199 21 0 "[ . 1 . 2 . 3]"
1 19 LYS 18.026 0.931 5 9 "[ + 1 - *. *** . ***3]"
1 20 SER 20.210 1.481 27 17 "[ * *** 1* *** ** ***- . +**3]"
1 21 ASN 23.406 1.047 1 30 [+*************-***************]
1 22 PHE 78.623 1.047 1 30 [+************-****************]
1 23 LEU 28.339 1.018 2 30 [*+***************************-]
1 24 ASN 103.458 1.590 25 30 [************************+****-]
1 25 CYS 1.007 0.486 21 0 "[ . 1 . 2 . 3]"
1 26 TYR 78.374 3.110 24 30 [*****-*****************+******]
1 27 VAL 147.195 3.306 22 30 [*********************+****-***]
1 28 SER 1.704 0.349 5 0 "[ . 1 . 2 . 3]"
1 30 PHE 88.131 3.019 23 30 [**********************+***-***]
1 32 PRO 1.842 0.291 3 0 "[ . 1 . 2 . 3]"
1 33 SER 0.863 0.347 29 0 "[ . 1 . 2 . 3]"
1 34 ASP 6.612 0.595 1 6 "[+ .* - 1* . 2 * .* 3]"
1 35 ILE 103.795 1.898 25 30 [*******-****************+*****]
1 36 GLU 156.290 3.350 18 30 [****-************+************]
1 37 VAL 1.927 0.950 18 1 "[ . 1 . + 2 . 3]"
1 38 ASP 30.749 0.888 25 29 [****.*******************+-****]
1 39 LEU 420.912 3.932 2 30 [*+***********************-****]
1 40 LEU 342.938 4.638 19 30 [*********-********+***********]
1 41 LYS 357.487 5.807 21 30 [********************+*-*******]
1 42 ASN 202.421 5.807 21 30 [*******-************+*********]
1 43 GLY 24.187 0.882 29 29 "[***-****************** *****+*]"
1 44 GLU 99.281 1.414 12 30 [***-*******+******************]
1 45 ARG 44.336 0.731 24 30 [***********************+*-****]
1 46 ILE 242.668 4.041 8 30 [*******+****-*****************]
1 47 GLU 35.100 1.191 1 25 "[+ **-********* * **** *******]"
1 48 LYS 627.734 5.192 11 30 [**********+*-*****************]
1 49 VAL 149.586 1.868 21 30 [********************+*-*******]
1 50 GLU 288.937 5.192 11 30 [**********+**********-********]
1 51 HIS 9.200 2.146 13 3 "[ . 1 +*. 2 -. 3]"
1 52 SER 9.322 2.146 13 3 "[ . 1 +*. 2 -. 3]"
1 54 LEU 2.054 0.891 30 1 "[ . 1 . 2 . +]"
1 55 SER 1.704 0.349 5 0 "[ . 1 . 2 . 3]"
1 56 PHE 4.436 0.373 28 0 "[ . 1 . 2 . 3]"
1 58 LYS 4.436 0.373 28 0 "[ . 1 . 2 . 3]"
1 60 TRP 2.917 0.891 30 1 "[ . 1 . 2 . +]"
1 61 SER 66.709 3.019 23 30 [*****-****************+*******]
1 62 PHE 61.836 3.110 24 30 [***********************+****-*]
1 63 TYR 58.945 1.511 24 30 [*****-*****************+******]
1 64 LEU 424.826 3.932 2 30 [*+**********************-*****]
1 65 LEU 210.095 1.868 21 30 [*************-******+*********]
1 66 TYR 218.736 3.110 24 30 [*************-*********+******]
1 67 TYR 137.331 3.675 11 30 [********-*+*******************]
1 68 THR 22.246 0.913 3 30 [**+***********-***************]
1 69 GLU 28.152 1.481 27 18 "[ * *** 1***** ** ***- . +**3]"
1 70 PHE 111.888 1.665 27 30 [**************-***********+***]
1 71 THR 26.213 1.191 1 18 "[+ *.-** 1*** * * ** * *.* ***]"
1 72 PRO 35.100 1.191 1 25 "[+ **-********* * **** *******]"
1 73 THR 7.635 0.335 6 0 "[ . 1 . 2 . 3]"
1 74 GLU 0.616 0.205 23 0 "[ . 1 . 2 . 3]"
1 75 LYS 387.115 5.807 21 30 [***-****************+*********]
1 76 ASP 22.711 0.913 3 30 [**+***********-***************]
1 77 GLU 401.082 4.638 19 30 [********-*********+***********]
1 78 TYR 166.021 2.247 2 30 [*+**********************-*****]
1 79 ALA 113.878 2.866 25 30 [**********************-*+*****]
1 80 CYS 119.358 3.306 22 30 [*********-***********+********]
1 81 ARG 385.390 3.410 19 30 [**-***************+***********]
1 82 VAL 382.721 4.124 7 30 [******+***********-***********]
1 83 ASN 79.599 1.898 25 29 "[****-*******************+* ***]"
1 84 HIS 26.986 0.595 1 6 "[+ .* - 1* . 2 * .* 3]"
1 85 VAL 101.147 2.976 5 30 [****+****************-********]
1 86 THR 55.376 1.705 12 30 [***********+*********-********]
1 87 LEU 454.797 3.410 19 30 [*****************-+***********]
1 88 SER 400.865 3.410 19 30 [*****************-+***********]
1 89 GLN 624.256 4.700 30 30 [*********-*******************+]
1 90 PRO 2.383 0.174 7 0 "[ . 1 . 2 . 3]"
1 91 LYS 210.980 4.700 30 30 [************-****************+]
1 92 ILE 574.735 4.638 19 30 [*********-********+***********]
1 93 VAL 104.823 3.469 27 30 [***********-**************+***]
1 94 LYS 41.482 1.485 20 27 "[******* ******-****+** *** ***]"
1 95 TRP 118.805 2.866 25 30 [*****************-******+*****]
1 97 ARG 81.663 2.866 25 30 [*****************-******+*****]
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 ILE HB 1 1 ILE MD 2.230 . 2.540 1.983 1.940 2.010 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 2 GLN HG2 1 5 PRO HD3 4.065 3.503 4.627 4.566 4.054 4.918 0.291 3 0 "[ . 1 . 2 . 3]" 1
3 1 2 GLN HG3 1 5 PRO HD3 4.141 3.510 4.772 4.315 3.685 4.781 0.009 13 0 "[ . 1 . 2 . 3]" 1
4 1 3 ARG H 1 3 ARG QG 4.211 3.537 4.885 3.914 3.261 4.076 0.276 12 0 "[ . 1 . 2 . 3]" 1
5 1 3 ARG HA 1 3 ARG HD2 4.764 4.207 5.321 4.207 3.749 4.477 0.458 12 0 "[ . 1 . 2 . 3]" 1
6 1 3 ARG HA 1 3 ARG HG2 3.365 2.916 3.814 2.883 2.084 3.306 0.832 30 1 "[ . 1 . 2 . +]" 1
7 1 3 ARG HB2 1 4 THR H 3.351 3.056 3.646 3.229 2.659 3.368 0.397 30 0 "[ . 1 . 2 . 3]" 1
8 1 3 ARG HD2 1 3 ARG HG3 2.683 2.361 3.005 2.625 2.401 2.980 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 5 PRO QB 1 27 VAL QG 3.951 3.367 4.535 2.087 1.985 2.164 1.382 19 30 [************-*****+***********] 1
10 1 5 PRO QB 1 82 VAL HB 3.405 2.868 3.942 3.324 3.238 3.450 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 5 PRO HD2 1 87 LEU QD 3.519 2.971 4.067 2.990 2.754 3.192 0.217 19 0 "[ . 1 . 2 . 3]" 1
12 1 5 PRO HG2 1 6 LYS HA 5.172 4.560 5.784 5.459 5.152 5.680 . 0 0 "[ . 1 . 2 . 3]" 1
13 1 5 PRO HG2 1 35 ILE MG 3.035 2.596 3.474 3.500 3.417 3.571 0.097 6 0 "[ . 1 . 2 . 3]" 1
14 1 5 PRO HG2 1 82 VAL HA 4.740 4.157 5.323 4.732 4.330 4.839 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 6 LYS HA 1 7 ILE MG 3.967 3.477 4.457 4.061 3.831 4.166 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 6 LYS HA 1 27 VAL QG 3.526 2.909 4.143 3.620 3.486 3.758 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 7 ILE H 1 7 ILE QG 3.311 2.975 3.647 2.347 1.877 3.299 1.098 19 23 "[* **** *******.**-+* * ** ***]" 1
18 1 7 ILE HB 1 7 ILE QG 2.798 2.329 3.267 2.212 2.181 2.313 0.148 25 0 "[ . 1 . 2 . 3]" 1
19 1 7 ILE MD 1 91 LYS HD2 3.445 3.150 3.740 3.856 3.755 4.031 0.291 1 0 "[ . 1 . 2 . 3]" 1
20 1 7 ILE MD 1 26 TYR H 4.494 3.929 5.059 3.744 3.592 4.681 0.337 21 0 "[ . 1 . 2 . 3]" 1
21 1 7 ILE MD 1 89 GLN H 3.462 3.055 3.869 6.670 6.459 7.439 3.570 1 30 [+**********-******************] 1
22 1 7 ILE MD 1 89 GLN HA 3.559 3.084 4.034 6.336 5.957 7.627 3.593 21 30 [**************-*****+*********] 1
23 1 7 ILE MD 1 91 LYS QE 4.242 3.781 4.703 4.082 3.741 4.481 0.040 27 0 "[ . 1 . 2 . 3]" 1
24 1 7 ILE QG 1 87 LEU QD 3.388 3.029 3.747 2.054 1.983 2.190 1.046 28 30 [******************-********+**] 1
25 1 7 ILE QG 1 89 GLN QB 2.357 2.042 2.672 6.411 6.065 6.796 4.124 7 30 [******+***********-***********] 1
26 1 7 ILE MG 1 78 TYR QB 2.877 2.425 3.329 4.256 4.102 4.375 1.046 7 30 [******+**********-************] 1
27 1 7 ILE MG 1 78 TYR QB 3.245 2.841 3.649 3.146 2.827 3.374 0.014 22 0 "[ . 1 . 2 . 3]" 1
28 1 7 ILE MG 1 91 LYS H 3.238 2.917 3.559 4.772 4.342 5.191 1.632 15 30 [**************+***-***********] 1
29 1 8 GLN H 1 10 TYR H 5.949 5.068 6.830 6.457 6.325 6.555 . 0 0 "[ . 1 . 2 . 3]" 1
30 1 8 GLN H 1 27 VAL QG 3.119 2.747 3.491 3.159 2.980 3.416 . 0 0 "[ . 1 . 2 . 3]" 1
31 1 8 GLN HA 1 8 GLN HB3 2.439 2.163 2.715 2.304 2.197 2.589 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 8 GLN HA 1 8 GLN QG 2.510 2.235 2.785 2.637 2.302 3.011 0.226 20 0 "[ . 1 . 2 . 3]" 1
33 1 8 GLN HB2 1 8 GLN QG 2.597 2.318 2.876 2.361 2.080 2.442 0.238 1 0 "[ . 1 . 2 . 3]" 1
34 1 8 GLN QG 1 26 TYR QD 6.242 5.500 6.984 5.656 5.206 6.013 0.294 13 0 "[ . 1 . 2 . 3]" 1
35 1 9 VAL HA 1 9 VAL QG 2.518 2.231 2.805 2.447 2.148 2.588 0.083 1 0 "[ . 1 . 2 . 3]" 1
36 1 9 VAL HA 1 23 LEU QD 3.388 2.957 3.819 3.604 3.354 3.825 0.006 15 0 "[ . 1 . 2 . 3]" 1
37 1 9 VAL HA 1 93 VAL HA 4.778 4.166 5.390 8.592 8.056 8.859 3.469 27 30 [-*************************+***] 1
38 1 9 VAL QG 1 25 CYS HB2 4.091 3.413 4.769 3.508 2.927 4.579 0.486 21 0 "[ . 1 . 2 . 3]" 1
39 1 9 VAL QG 1 26 TYR H 3.652 3.197 4.107 3.530 3.327 3.978 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 9 VAL QG 1 77 GLU HA 3.558 3.031 4.085 7.579 7.190 7.840 3.755 26 30 [**********************-**+****] 1
41 1 9 VAL MG1 1 23 LEU QD 2.078 . 2.429 2.317 1.964 2.488 0.059 17 0 "[ . 1 . 2 . 3]" 1
42 1 9 VAL MG2 1 25 CYS HA 3.640 3.253 4.027 3.361 3.188 3.763 0.065 27 0 "[ . 1 . 2 . 3]" 1
43 1 11 SER HA 1 11 SER HB3 2.536 2.222 2.850 2.414 2.203 2.560 0.019 22 0 "[ . 1 . 2 . 3]" 1
44 1 11 SER HB3 1 70 PHE HZ 3.748 3.131 4.365 3.327 3.065 3.572 0.066 7 0 "[ . 1 . 2 . 3]" 1
45 1 14 PRO HB2 1 15 ALA MB 4.303 3.770 4.836 4.824 4.569 5.037 0.201 8 0 "[ . 1 . 2 . 3]" 1
46 1 15 ALA HA 1 70 PHE QB 5.071 4.432 5.710 6.628 6.365 6.810 1.100 11 30 [**********+*****************-*] 1
47 1 16 GLU H 1 16 GLU QG 4.180 3.768 4.592 4.135 3.959 4.242 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 16 GLU HA 1 16 GLU QB 2.315 2.068 2.562 2.430 2.314 2.541 . 0 0 "[ . 1 . 2 . 3]" 1
49 1 16 GLU QB 1 16 GLU QG 2.325 2.238 2.571 2.009 1.986 2.085 0.252 18 0 "[ . 1 . 2 . 3]" 1
50 1 16 GLU QB 1 17 ASN H 3.537 3.214 3.860 3.461 3.015 3.549 0.199 21 0 "[ . 1 . 2 . 3]" 1
51 1 16 GLU QB 1 20 SER HA 4.718 4.041 5.395 4.551 4.266 4.726 . 0 0 "[ . 1 . 2 . 3]" 1
52 1 16 GLU QB 1 19 LYS QG 2.380 2.095 2.665 1.912 1.843 1.958 0.252 20 0 "[ . 1 . 2 . 3]" 1
53 1 16 GLU QG 1 19 LYS H 4.103 3.687 4.519 4.488 3.722 5.450 0.931 5 9 "[ + 1 - *. *** . ***3]" 1
54 1 16 GLU QG 1 20 SER H 5.910 5.325 6.495 5.759 5.316 6.290 0.009 1 0 "[ . 1 . 2 . 3]" 1
55 1 19 LYS H 1 20 SER QB 5.522 4.824 6.220 5.925 5.608 6.113 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 19 LYS QE 1 19 LYS QG 2.713 2.440 2.986 2.293 2.067 2.470 0.373 28 0 "[ . 1 . 2 . 3]" 1
57 1 20 SER HA 1 20 SER QB 2.587 2.304 2.870 2.347 2.184 2.384 0.120 15 0 "[ . 1 . 2 . 3]" 1
58 1 20 SER QB 1 69 GLU HA 4.664 4.163 5.165 5.811 5.394 6.646 1.481 27 17 "[ * *** 1* *** ** ***- . +**3]" 1
59 1 21 ASN QB 1 22 PHE H 3.529 3.139 3.919 2.359 2.092 2.469 1.047 1 30 [+*************-***************] 1
60 1 22 PHE HA 1 23 LEU QD 5.330 4.585 6.075 3.656 3.567 3.992 1.018 2 30 [*+***************************-] 1
61 1 22 PHE QB 1 67 TYR H 4.860 4.159 5.561 4.947 4.799 5.465 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 22 PHE QB 1 69 GLU QG 4.013 3.435 4.591 4.820 3.971 5.262 0.671 12 1 "[ . 1 + . 2 . 3]" 1
63 1 22 PHE QD 1 65 LEU HA 5.815 5.024 6.606 4.405 4.242 4.492 0.782 21 30 [*************-******+*********] 1
64 1 23 LEU H 1 24 ASN HB3 4.745 4.118 5.372 5.087 4.893 5.192 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 24 ASN HA 1 39 LEU QD 3.759 3.277 4.241 4.376 4.175 4.546 0.305 23 0 "[ . 1 . 2 . 3]" 1
66 1 24 ASN HA 1 39 LEU QD 4.202 3.669 4.735 2.600 2.364 2.828 1.305 28 30 [-**************************+**] 1
67 1 24 ASN HA 1 67 TYR QE 4.459 3.963 4.955 6.269 6.067 6.545 1.590 25 30 [**********-*************+*****] 1
68 1 26 TYR HA 1 26 TYR QE 4.674 4.100 5.248 4.300 4.075 4.625 0.025 22 0 "[ . 1 . 2 . 3]" 1
69 1 26 TYR QE 1 63 TYR HA 4.885 4.306 5.464 4.907 4.462 5.618 0.154 27 0 "[ . 1 . 2 . 3]" 1
70 1 26 TYR QE 1 61 SER HA 5.071 4.456 5.686 5.860 5.367 6.194 0.508 6 1 "[ .+ 1 . 2 . 3]" 1
71 1 26 TYR QE 1 62 PHE HA 5.587 4.846 6.328 8.105 7.170 9.438 3.110 24 30 [***********************+****-*] 1
72 1 26 TYR QE 1 63 TYR HA 4.741 4.200 5.282 5.352 4.685 6.793 1.511 24 8 "[ ** -1 . * *+. ** 3]" 1
73 1 27 VAL HB 1 30 PHE QD 4.058 3.469 4.647 4.103 3.829 4.937 0.290 22 0 "[ . 1 . 2 . 3]" 1
74 1 27 VAL HB 1 30 PHE QD 4.401 3.801 5.001 4.367 3.908 5.203 0.202 22 0 "[ . 1 . 2 . 3]" 1
75 1 27 VAL QG 1 80 CYS H 3.532 3.123 3.941 6.630 6.494 7.247 3.306 22 30 [*****************-***+********] 1
76 1 27 VAL QG 1 81 ARG H 3.957 3.416 4.498 5.209 5.085 5.727 1.229 22 30 [*********************+****-***] 1
77 1 27 VAL QG 1 82 VAL HB 1.834 . 2.118 1.820 1.804 1.828 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 28 SER HB2 1 63 TYR QE 4.834 4.197 5.471 4.358 3.848 5.119 0.349 5 0 "[ . 1 . 2 . 3]" 1
79 1 30 PHE QD 1 35 ILE MD 3.991 3.515 4.467 3.705 3.418 4.082 0.097 2 0 "[ . 1 . 2 . 3]" 1
80 1 30 PHE QD 1 61 SER HA 4.310 3.693 4.927 6.744 5.326 7.946 3.019 23 29 "[***** ****************+***-***]" 1
81 1 30 PHE QE 1 33 SER HB3 4.828 4.254 5.402 4.396 3.907 5.066 0.347 29 0 "[ . 1 . 2 . 3]" 1
82 1 30 PHE HZ 1 64 LEU QD 3.153 2.783 3.523 1.874 1.527 2.035 1.256 21 30 [********************+**-******] 1
83 1 34 ASP HB3 1 35 ILE HA 5.046 4.402 5.690 4.285 3.807 4.796 0.595 1 6 "[+ .* - 1* . 2 * .* 3]" 1
84 1 35 ILE HA 1 83 ASN QD 5.549 4.782 6.316 3.168 2.884 5.464 1.898 25 29 "[******************-*****+* ***]" 1
85 1 35 ILE HA 1 84 HIS HD2 2.830 2.470 3.190 2.847 2.560 3.226 0.036 20 0 "[ . 1 . 2 . 3]" 1
86 1 35 ILE QG 1 82 VAL H 4.428 3.902 4.954 6.497 6.336 6.659 1.705 12 30 [***********+*********-********] 1
87 1 35 ILE MG 1 84 HIS HB3 3.667 3.125 4.209 4.164 3.887 4.289 0.080 28 0 "[ . 1 . 2 . 3]" 1
88 1 35 ILE MG 1 84 HIS HD2 4.122 3.671 4.573 3.948 3.772 4.221 . 0 0 "[ . 1 . 2 . 3]" 1
89 1 36 GLU HA 1 36 GLU QG 2.793 2.480 3.106 2.692 2.358 2.944 0.122 7 0 "[ . 1 . 2 . 3]" 1
90 1 36 GLU QB 1 36 GLU QG 2.436 2.295 2.681 2.007 1.954 2.084 0.341 19 0 "[ . 1 . 2 . 3]" 1
91 1 36 GLU QB 1 81 ARG QB 3.813 3.442 4.184 6.645 5.829 6.886 2.702 9 30 [********+*********-***********] 1
92 1 36 GLU QG 1 37 VAL H 3.050 2.740 3.360 3.153 2.740 4.310 0.950 18 1 "[ . 1 . + 2 . 3]" 1
93 1 36 GLU QG 1 81 ARG QB . 4.397 4.779 6.441 5.730 8.129 3.350 18 30 [*****************+******-*****] 1
94 1 36 GLU QG 1 83 ASN QD . 4.265 4.730 3.562 3.353 4.481 0.912 13 24 "[****-* *****+** ******* ***]" 1
95 1 37 VAL H 1 38 ASP HA 4.318 3.715 4.921 4.720 4.514 4.819 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 37 VAL MG2 1 38 ASP HA 3.363 2.942 3.784 3.248 3.194 3.345 . 0 0 "[ . 1 . 2 . 3]" 1
97 1 38 ASP H 1 80 CYS H 4.176 3.746 4.606 3.029 2.858 3.291 0.888 25 29 [*-**.*******************+*****] 1
98 1 38 ASP HB2 1 39 LEU HG 5.424 4.812 6.036 4.654 4.311 5.183 0.501 26 1 "[ . 1 . 2 .+ 3]" 1
99 1 38 ASP HB2 1 45 ARG HD3 3.700 3.086 4.314 3.789 3.037 4.655 0.341 19 0 "[ . 1 . 2 . 3]" 1
100 1 38 ASP HB2 1 45 ARG HG2 4.448 3.770 5.126 4.440 3.425 4.852 0.345 16 0 "[ . 1 . 2 . 3]" 1
101 1 38 ASP HB3 1 39 LEU HG 5.079 4.473 5.685 5.029 4.210 5.342 0.263 5 0 "[ . 1 . 2 . 3]" 1
102 1 39 LEU H 1 79 ALA H 3.767 3.341 4.193 4.399 4.337 4.511 0.318 30 0 "[ . 1 . 2 . 3]" 1
103 1 39 LEU QB 1 39 LEU QD 2.477 2.106 2.848 1.951 1.940 1.975 0.166 6 0 "[ . 1 . 2 . 3]" 1
104 1 39 LEU QB 1 78 TYR HA 3.699 3.222 4.176 4.214 3.855 4.322 0.146 15 0 "[ . 1 . 2 . 3]" 1
105 1 39 LEU QB 1 78 TYR H 4.504 3.944 5.064 7.147 6.899 7.311 2.247 2 30 [*+****************-***********] 1
106 1 39 LEU QD 1 39 LEU HG 1.922 . 2.212 1.892 1.885 1.894 . 0 0 "[ . 1 . 2 . 3]" 1
107 1 39 LEU QD 1 50 GLU H 3.416 3.096 3.736 2.660 2.519 2.774 0.577 18 2 "[ . 1 . + 2 - . 3]" 1
108 1 39 LEU QD 1 64 LEU HA 4.712 4.059 5.365 8.630 8.534 8.724 3.359 21 30 [****************-***+*********] 1
109 1 39 LEU QD 1 64 LEU QB 3.337 2.765 3.909 7.737 7.426 7.841 3.932 2 30 [*+******************-*********] 1
110 1 39 LEU QD 1 64 LEU QB 3.301 2.922 3.680 4.251 4.101 4.372 0.692 7 25 "[*** **+********** ** *-*****]" 1
111 1 39 LEU HG 1 79 ALA H 4.336 3.768 4.904 2.709 2.625 2.837 1.143 20 30 [*******************+**-*******] 1
112 1 40 LEU QB 1 40 LEU QD 2.715 2.413 3.017 1.898 1.864 1.917 0.549 9 26 "[* *** *+-*********2**********]" 1
113 1 40 LEU QB 1 40 LEU HG 3.084 2.664 3.504 2.379 2.358 2.408 0.306 7 0 "[ . 1 . 2 . 3]" 1
114 1 40 LEU QB 1 42 ASN H 4.307 3.864 4.750 3.638 3.487 3.748 0.377 4 0 "[ . 1 . 2 . 3]" 1
115 1 40 LEU QB 1 77 GLU H 3.553 3.180 3.926 4.550 3.607 5.182 1.256 21 18 "[** ******* **.* 2+ -*. * **]" 1
116 1 40 LEU QB 1 44 GLU HA 4.887 4.326 5.448 3.695 3.595 3.834 0.731 24 29 [****.**************-***+******] 1
117 1 40 LEU QD 1 40 LEU HG 1.891 . 2.140 1.896 1.892 1.901 . 0 0 "[ . 1 . 2 . 3]" 1
118 1 40 LEU QD 1 77 GLU H 3.820 3.406 4.234 4.576 3.612 5.230 0.996 14 17 "[** ****-** *+.* 2* *. * **]" 1
119 1 40 LEU QD 1 77 GLU HA 3.941 3.321 4.561 7.472 7.249 7.712 3.151 25 30 [*******************-****+*****] 1
120 1 40 LEU QD 1 77 GLU QB 1.500 . 1.715 6.143 5.471 6.353 4.638 19 30 [******************+***-*******] 1
121 1 40 LEU QD 1 79 ALA H 3.518 3.124 3.912 3.913 3.811 3.989 0.077 25 0 "[ . 1 . 2 . 3]" 1
122 1 40 LEU QD 1 92 ILE QG . . 2.296 1.900 1.784 2.248 0.214 22 0 "[ . 1 . 2 . 3]" 1
123 1 40 LEU HG 1 41 LYS H 4.230 3.767 4.693 4.565 4.464 4.782 0.089 21 0 "[ . 1 . 2 . 3]" 1
124 1 40 LEU HG 1 77 GLU H 2.638 2.327 2.949 2.800 2.551 3.381 0.432 27 0 "[ . 1 . 2 . 3]" 1
125 1 41 LYS H 1 43 GLY HA3 4.217 3.673 4.761 3.792 3.673 3.967 0.000 6 0 "[ . 1 . 2 . 3]" 1
126 1 41 LYS H 1 44 GLU QB 5.272 4.637 5.907 3.695 3.423 4.405 1.214 14 25 "[*** .****** *+*****2**-******3]" 1
127 1 41 LYS HA 1 75 LYS H 3.727 3.271 4.183 9.774 9.179 9.990 5.807 21 30 [********************+*****-***] 1
128 1 41 LYS QB 1 75 LYS H 4.299 3.776 4.822 8.818 8.268 9.166 4.344 11 30 [***-******+*******************] 1
129 1 41 LYS QB 1 74 GLU QB 4.731 4.039 5.423 4.365 3.834 5.075 0.205 23 0 "[ . 1 . 2 . 3]" 1
130 1 42 ASN H 1 44 GLU QB 4.428 3.986 4.870 5.800 5.539 6.284 1.414 12 30 [*******-***+******************] 1
131 1 42 ASN HA 1 42 ASN QB 2.662 2.377 2.947 2.442 2.370 2.543 0.007 30 0 "[ . 1 . 2 . 3]" 1
132 1 43 GLY H 1 44 GLU QB 5.138 4.670 5.606 3.887 3.788 4.197 0.882 29 29 "[***-****************** *****+*]" 1
133 1 43 GLY HA3 1 44 GLU HG2 4.852 4.208 5.496 4.858 4.377 5.805 0.309 4 0 "[ . 1 . 2 . 3]" 1
134 1 45 ARG HA 1 46 ILE HA 4.089 3.600 4.578 3.926 3.872 4.134 . 0 0 "[ . 1 . 2 . 3]" 1
135 1 45 ARG HG3 1 46 ILE H 2.472 2.159 2.785 2.331 2.169 2.565 . 0 0 "[ . 1 . 2 . 3]" 1
136 1 46 ILE MD 1 46 ILE QG 2.047 . 2.253 1.885 1.860 1.896 . 0 0 "[ . 1 . 2 . 3]" 1
137 1 46 ILE MD 1 48 LYS H 3.559 3.280 3.838 5.285 4.500 5.605 1.767 19 30 [*-****************+***********] 1
138 1 46 ILE MD 1 48 LYS QB 3.281 2.937 3.625 4.857 4.367 5.356 1.731 8 30 [*-*****+**********************] 1
139 1 46 ILE MD 1 48 LYS QG 2.171 . 2.389 5.622 4.210 6.430 4.041 8 30 [*******+*****-****************] 1
140 1 46 ILE MD 1 70 PHE QD 5.413 4.578 6.248 4.405 4.256 4.521 0.322 8 0 "[ . 1 . 2 . 3]" 1
141 1 46 ILE MD 1 70 PHE QE 5.739 4.942 6.536 5.379 5.235 5.514 . 0 0 "[ . 1 . 2 . 3]" 1
142 1 46 ILE QG 1 47 GLU QG 4.841 4.385 5.297 5.160 4.050 5.590 0.335 6 0 "[ . 1 . 2 . 3]" 1
143 1 46 ILE QG 1 48 LYS QE 3.110 2.787 3.433 5.365 4.072 6.453 3.020 30 30 [************-****************+] 1
144 1 47 GLU HB3 1 47 GLU QG 2.383 2.152 2.614 2.015 1.921 2.067 0.231 18 0 "[ . 1 . 2 . 3]" 1
145 1 47 GLU QG 1 48 LYS HA 5.658 5.050 6.266 4.350 3.859 5.052 1.191 1 18 "[+ *.-** 1*** * * ** * *.* ***]" 1
146 1 47 GLU QG 1 48 LYS QE 3.434 3.084 3.784 3.987 3.194 4.716 0.932 25 7 "[ * *- *. 2* + * 3]" 1
147 1 48 LYS QG 1 49 VAL QG 4.583 3.983 5.183 4.812 3.931 5.075 0.052 14 0 "[ . 1 . 2 . 3]" 1
148 1 48 LYS QG 1 50 GLU H 2.730 2.450 3.010 7.229 6.936 7.435 4.425 16 30 [*****-*********+**************] 1
149 1 48 LYS QG 1 50 GLU HA 2.761 2.466 3.056 8.015 7.619 8.248 5.192 11 30 [***-******+*******************] 1
150 1 48 LYS QG 1 67 TYR QD 5.363 4.727 5.999 8.938 8.357 9.674 3.675 11 30 [*****-****+*******************] 1
151 1 49 VAL QG 1 64 LEU QB 4.720 4.045 5.395 5.626 5.223 5.698 0.303 22 0 "[ . 1 . 2 . 3]" 1
152 1 49 VAL QG 1 66 TYR QD 3.813 3.420 4.206 1.648 1.552 1.711 1.868 21 30 [*-******************+*********] 1
153 1 49 VAL QG 1 66 TYR QE 2.867 2.584 3.150 1.692 1.447 1.898 1.137 24 30 [**********************-+******] 1
154 1 49 VAL QG 1 65 LEU H 2.748 2.401 3.095 3.870 3.836 3.926 0.831 21 30 [********************+**-******] 1
155 1 49 VAL QG 1 66 TYR H 3.767 3.336 4.198 2.031 1.925 2.218 1.411 15 30 [**************+*********-*****] 1
156 1 50 GLU QB 1 52 SER H 4.568 3.991 5.145 4.862 4.607 5.455 0.310 3 0 "[ . 1 . 2 . 3]" 1
157 1 51 HIS H 1 51 HIS HA 2.935 2.538 3.332 2.553 2.186 2.622 0.352 3 0 "[ . 1 . 2 . 3]" 1
158 1 51 HIS H 1 52 SER H 4.273 3.756 4.790 3.751 1.610 4.017 2.146 13 3 "[ . 1 +*. 2 -. 3]" 1
159 1 51 HIS H 1 52 SER H 4.223 3.633 4.813 4.389 4.321 4.482 . 0 0 "[ . 1 . 2 . 3]" 1
160 1 51 HIS HA 1 64 LEU QD 4.614 4.027 5.201 5.024 4.818 5.216 0.015 23 0 "[ . 1 . 2 . 3]" 1
161 1 51 HIS HB2 1 52 SER HA 5.676 4.991 6.361 4.938 4.652 5.936 0.339 17 0 "[ . 1 . 2 . 3]" 1
162 1 52 SER H 1 63 TYR H 4.021 3.483 4.559 4.461 3.398 4.606 0.085 14 0 "[ . 1 . 2 . 3]" 1
163 1 52 SER HA 1 65 LEU QD 5.985 5.162 6.808 5.548 5.242 5.931 . 0 0 "[ . 1 . 2 . 3]" 1
164 1 54 LEU QD 1 60 TRP HD1 4.067 3.606 4.528 3.661 2.715 4.170 0.891 30 1 "[ . 1 . 2 . +]" 1
165 1 62 PHE HA 1 62 PHE HB2 2.894 2.552 3.236 2.961 2.289 3.041 0.263 30 0 "[ . 1 . 2 . 3]" 1
166 1 62 PHE HB2 1 64 LEU QD 1.990 . 2.264 1.892 1.868 1.899 . 0 0 "[ . 1 . 2 . 3]" 1
167 1 63 TYR H 1 64 LEU QD 4.045 3.604 4.486 5.708 5.078 5.984 1.498 27 30 [********************-*****+***] 1
168 1 63 TYR QB 1 65 LEU QD 2.137 . 2.418 1.890 1.866 1.898 . 0 0 "[ . 1 . 2 . 3]" 1
169 1 68 THR MG 1 70 PHE QB 3.969 3.400 4.538 2.663 2.487 2.850 0.913 3 30 [**+***********-***************] 1
170 1 70 PHE HA 1 70 PHE QR 4.355 3.866 4.844 3.499 3.448 3.534 0.418 20 0 "[ . 1 . 2 . 3]" 1
171 1 70 PHE QB 1 70 PHE QE 4.273 3.791 4.755 3.938 3.922 3.954 . 0 0 "[ . 1 . 2 . 3]" 1
172 1 70 PHE QB 1 78 TYR QE 4.372 3.764 4.980 2.526 2.099 3.121 1.665 27 30 [*****************-********+***] 1
173 1 70 PHE QR 1 71 THR MG 5.101 4.331 5.871 5.455 5.347 5.530 . 0 0 "[ . 1 . 2 . 3]" 1
174 1 74 GLU QB 1 78 TYR QE 3.827 3.392 4.262 3.955 3.367 4.327 0.065 9 0 "[ . 1 . 2 . 3]" 1
175 1 75 LYS QD 1 75 LYS QE 1.751 . 1.923 2.069 1.985 2.096 0.173 4 0 "[ . 1 . 2 . 3]" 1
176 1 77 GLU QB 1 92 ILE HB 4.285 3.784 4.786 4.768 4.496 5.012 0.226 9 0 "[ . 1 . 2 . 3]" 1
177 1 77 GLU QB 1 94 LYS QB 3.618 3.185 4.051 4.982 3.378 5.536 1.485 20 27 "[******* ******-****+** *** ***]" 1
178 1 78 TYR H 1 92 ILE H 3.778 3.332 4.224 4.366 4.317 4.433 0.209 23 0 "[ . 1 . 2 . 3]" 1
179 1 79 ALA MB 1 81 ARG QD 3.122 2.775 3.469 5.983 5.328 6.335 2.866 25 30 [*****************-******+*****] 1
180 1 80 CYS H 1 89 GLN QG 4.085 3.614 4.556 5.129 4.961 5.414 0.858 19 22 "[****** *-** *****+** * ***3]" 1
181 1 81 ARG HA 1 87 LEU QB 4.064 3.589 4.539 7.765 7.649 7.949 3.410 19 30 [*******-**********+***********] 1
182 1 81 ARG QB 1 82 VAL H 3.063 2.711 3.415 3.628 3.564 3.670 0.255 18 0 "[ . 1 . 2 . 3]" 1
183 1 81 ARG QB 1 82 VAL QG 4.257 3.636 4.878 3.334 3.195 3.426 0.441 5 0 "[ . 1 . 2 . 3]" 1
184 1 81 ARG QD 1 92 ILE MD 4.212 3.778 4.646 3.035 2.704 3.238 1.074 22 30 [**-******************+********] 1
185 1 81 ARG HG2 1 89 GLN H 3.209 2.841 3.577 2.659 2.346 2.798 0.495 17 0 "[ . 1 . 2 . 3]" 1
186 1 82 VAL H 1 82 VAL HA 3.027 2.675 3.379 2.943 2.931 2.954 . 0 0 "[ . 1 . 2 . 3]" 1
187 1 82 VAL QG 1 84 HIS HB2 4.150 3.566 4.734 3.418 3.281 3.522 0.285 5 0 "[ . 1 . 2 . 3]" 1
188 1 82 VAL QG 1 88 SER HA 3.644 3.167 4.121 6.757 6.603 6.923 2.802 25 30 [*********-**************+*****] 1
189 1 82 VAL QG 1 89 GLN HA 4.853 4.201 5.505 7.023 6.867 7.161 1.656 25 30 [*********-**************+*****] 1
190 1 83 ASN H 1 86 THR MG 3.207 2.868 3.546 3.847 3.639 4.720 1.174 5 2 "[ + 1 . 2 - . 3]" 1
191 1 85 VAL H 1 87 LEU QD 2.799 2.544 3.054 5.866 5.534 6.030 2.976 5 30 [****+*************-***********] 1
192 1 85 VAL HA 1 86 THR HA 4.502 3.989 5.015 4.213 3.942 4.262 0.047 5 0 "[ . 1 . 2 . 3]" 1
193 1 85 VAL HA 1 88 SER QB 5.104 4.470 5.738 4.377 3.872 4.587 0.598 29 2 "[ . 1 . - 2 . +3]" 1
194 1 87 LEU H 1 87 LEU QD 3.533 3.207 3.859 3.044 2.535 3.141 0.672 19 1 "[ . 1 . +2 . 3]" 1
195 1 87 LEU H 1 88 SER QB 3.592 3.239 3.945 5.780 4.791 6.402 2.457 7 30 [******+**********-************] 1
196 1 87 LEU QD 1 87 LEU HG 1.840 . 2.094 1.896 1.876 1.899 . 0 0 "[ . 1 . 2 . 3]" 1
197 1 87 LEU QD 1 88 SER HA 3.146 2.749 3.543 4.841 4.696 4.987 1.444 3 30 [**+*-*************************] 1
198 1 87 LEU QD 1 91 LYS QD 3.187 2.913 3.461 3.389 2.810 3.576 0.115 23 0 "[ . 1 . 2 . 3]" 1
199 1 88 SER HA 1 89 GLN H 2.230 . 2.489 2.744 2.696 2.778 0.289 1 0 "[ . 1 . 2 . 3]" 1
200 1 89 GLN QG 1 90 PRO HD2 5.384 4.764 6.004 4.746 4.590 5.197 0.174 7 0 "[ . 1 . 2 . 3]" 1
201 1 89 GLN QG 1 91 LYS QD 2.452 2.180 2.724 6.101 4.083 7.424 4.700 30 30 [************-****************+] 1
202 1 89 GLN QG 1 91 LYS QD 1.980 . 2.184 1.879 1.846 1.885 . 0 0 "[ . 1 . 2 . 3]" 1
203 1 91 LYS HD3 1 92 ILE H 2.329 2.094 2.564 2.366 2.291 2.549 . 0 0 "[ . 1 . 2 . 3]" 1
204 1 94 LYS QB 1 94 LYS QG 2.651 2.342 2.960 2.079 2.065 2.090 0.277 26 0 "[ . 1 . 2 . 3]" 1
205 1 95 TRP HB2 1 95 TRP HD1 3.513 3.050 3.976 2.842 2.764 2.954 0.286 1 0 "[ . 1 . 2 . 3]" 1
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