NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
466036 |
2ky5   |
16935 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ky5
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 163
_Distance_constraint_stats_list.Viol_count 538
_Distance_constraint_stats_list.Viol_total 752.079
_Distance_constraint_stats_list.Viol_max 0.720
_Distance_constraint_stats_list.Viol_rms 0.0447
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0115
_Distance_constraint_stats_list.Viol_average_violations_only 0.0699
_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 21 LEU 8.826 0.720 4 4 "[ *+. 1 -* 2]"
1 22 GLY 6.091 0.720 4 4 "[ *+. 1 -* 2]"
1 23 LYS 0.327 0.178 15 0 "[ . 1 . 2]"
1 24 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ASP 0.209 0.090 5 0 "[ . 1 . 2]"
1 26 THR 0.907 0.054 6 0 "[ . 1 . 2]"
1 27 GLU 1.534 0.124 9 0 "[ . 1 . 2]"
1 28 THR 1.395 0.084 3 0 "[ . 1 . 2]"
1 29 VAL 5.996 0.169 4 0 "[ . 1 . 2]"
1 30 TYR 1.187 0.056 17 0 "[ . 1 . 2]"
1 31 SER 2.718 0.104 15 0 "[ . 1 . 2]"
1 32 GLU 5.123 0.169 4 0 "[ . 1 . 2]"
1 33 VAL 1.684 0.123 2 0 "[ . 1 . 2]"
1 34 ARG 3.408 0.104 15 0 "[ . 1 . 2]"
1 35 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ALA 1.389 0.123 2 0 "[ . 1 . 2]"
1 37 VAL 1.038 0.094 12 0 "[ . 1 . 2]"
1 38 PRO 1.876 0.120 2 0 "[ . 1 . 2]"
1 39 ASP 0.345 0.082 9 0 "[ . 1 . 2]"
1 40 ALA 0.114 0.073 6 0 "[ . 1 . 2]"
1 41 VAL 5.139 0.175 9 0 "[ . 1 . 2]"
1 42 GLU 4.371 0.226 15 0 "[ . 1 . 2]"
1 43 SER 0.114 0.073 6 0 "[ . 1 . 2]"
1 44 ARG 1.390 0.297 17 0 "[ . 1 . 2]"
1 45 TYR 3.598 0.175 9 0 "[ . 1 . 2]"
1 46 SER 1.008 0.122 1 0 "[ . 1 . 2]"
1 47 ARG 0.284 0.081 10 0 "[ . 1 . 2]"
1 48 THR 1.963 0.188 19 0 "[ . 1 . 2]"
1 49 GLU 1.138 0.188 19 0 "[ . 1 . 2]"
1 51 SER 0.076 0.047 3 0 "[ . 1 . 2]"
1 52 LEU 0.174 0.063 14 0 "[ . 1 . 2]"
1 53 ASP 0.098 0.063 14 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 21 LEU H 1 21 LEU QB . . 3.010 2.826 2.331 3.476 0.466 19 0 "[ . 1 . 2]" 1
2 1 21 LEU H 1 22 GLY H . . 3.670 3.600 2.021 4.390 0.720 4 4 "[ *+. 1 -* 2]" 1
3 1 21 LEU HA 1 22 GLY H . . 3.530 2.670 2.124 3.586 0.056 10 0 "[ . 1 . 2]" 1
4 1 21 LEU QB 1 22 GLY H . . 4.210 3.121 1.977 3.996 . 0 0 "[ . 1 . 2]" 1
5 1 22 GLY H 1 23 LYS H . . 4.020 3.091 1.989 4.198 0.178 15 0 "[ . 1 . 2]" 1
6 1 24 LYS QD 1 24 LYS QG . . 2.340 2.073 2.006 2.101 . 0 0 "[ . 1 . 2]" 1
7 1 25 ASP H 1 25 ASP QB . . 3.290 2.598 2.194 3.216 . 0 0 "[ . 1 . 2]" 1
8 1 25 ASP QB 1 26 THR H . . 3.820 2.966 1.727 3.833 0.013 1 0 "[ . 1 . 2]" 1
9 1 25 ASP QB 1 27 GLU H . . 4.160 3.496 2.136 4.250 0.090 5 0 "[ . 1 . 2]" 1
10 1 26 THR H 1 26 THR HB . . 3.310 2.545 2.432 2.647 . 0 0 "[ . 1 . 2]" 1
11 1 26 THR H 1 26 THR MG . . 3.670 3.683 3.634 3.720 0.050 12 0 "[ . 1 . 2]" 1
12 1 26 THR H 1 27 GLU H . . 3.860 2.743 2.383 2.876 . 0 0 "[ . 1 . 2]" 1
13 1 26 THR HA 1 27 GLU H . . 3.490 3.501 3.432 3.544 0.054 6 0 "[ . 1 . 2]" 1
14 1 26 THR HA 1 29 VAL HB . . 3.900 2.683 2.418 3.122 . 0 0 "[ . 1 . 2]" 1
15 1 26 THR HB 1 27 GLU H . . 3.860 2.775 2.542 2.942 . 0 0 "[ . 1 . 2]" 1
16 1 26 THR MG 1 27 GLU H . . 4.130 3.679 3.426 3.885 . 0 0 "[ . 1 . 2]" 1
17 1 26 THR MG 1 30 TYR H . . 3.970 3.942 3.755 4.021 0.051 15 0 "[ . 1 . 2]" 1
18 1 26 THR MG 1 30 TYR QD . . 3.390 2.387 1.971 3.283 . 0 0 "[ . 1 . 2]" 1
19 1 27 GLU H 1 27 GLU HB2 . . 3.670 2.579 2.437 3.574 . 0 0 "[ . 1 . 2]" 1
20 1 27 GLU H 1 27 GLU HB3 . . 3.670 3.578 2.573 3.680 0.010 14 0 "[ . 1 . 2]" 1
21 1 27 GLU H 1 27 GLU QG . . 3.510 2.248 2.003 2.412 . 0 0 "[ . 1 . 2]" 1
22 1 27 GLU H 1 29 VAL MG2 . . 4.520 4.552 4.340 4.644 0.124 9 0 "[ . 1 . 2]" 1
23 1 27 GLU HA 1 27 GLU QG . . 3.220 2.630 2.388 3.306 0.086 4 0 "[ . 1 . 2]" 1
24 1 28 THR H 1 28 THR HA . . 2.810 2.810 2.783 2.826 0.016 3 0 "[ . 1 . 2]" 1
25 1 28 THR H 1 28 THR HB . . 2.810 2.538 2.399 2.655 . 0 0 "[ . 1 . 2]" 1
26 1 28 THR HA 1 29 VAL H . . 3.450 3.484 3.454 3.504 0.054 8 0 "[ . 1 . 2]" 1
27 1 28 THR HB 1 29 VAL MG2 . . 3.740 3.256 2.917 3.717 . 0 0 "[ . 1 . 2]" 1
28 1 28 THR MG 1 29 VAL H . . 3.850 3.651 3.457 3.813 . 0 0 "[ . 1 . 2]" 1
29 1 28 THR MG 1 31 SER H . . 4.570 4.546 4.413 4.654 0.084 3 0 "[ . 1 . 2]" 1
30 1 28 THR MG 1 32 GLU H . . 4.250 3.900 3.661 4.179 . 0 0 "[ . 1 . 2]" 1
31 1 28 THR MG 1 32 GLU QB . . 4.020 3.672 3.145 4.054 0.034 14 0 "[ . 1 . 2]" 1
32 1 28 THR MG 1 32 GLU QG . . 3.600 3.488 3.097 3.655 0.055 14 0 "[ . 1 . 2]" 1
33 1 29 VAL H 1 29 VAL HB . . 3.220 2.481 2.450 2.529 . 0 0 "[ . 1 . 2]" 1
34 1 29 VAL H 1 29 VAL MG1 . . 3.740 3.765 3.749 3.784 0.044 19 0 "[ . 1 . 2]" 1
35 1 29 VAL H 1 29 VAL MG2 . . 3.170 2.052 1.934 2.196 . 0 0 "[ . 1 . 2]" 1
36 1 29 VAL HA 1 29 VAL MG1 . . 3.000 2.420 2.394 2.450 . 0 0 "[ . 1 . 2]" 1
37 1 29 VAL HA 1 29 VAL MG2 . . 2.610 2.267 2.231 2.307 . 0 0 "[ . 1 . 2]" 1
38 1 29 VAL HB 1 31 SER H . . 4.560 4.626 4.606 4.657 0.097 8 0 "[ . 1 . 2]" 1
39 1 29 VAL MG1 1 31 SER H . . 4.820 4.743 4.656 4.831 0.011 18 0 "[ . 1 . 2]" 1
40 1 29 VAL MG2 1 32 GLU QG . . 3.550 3.679 3.601 3.719 0.169 4 0 "[ . 1 . 2]" 1
41 1 30 TYR H 1 30 TYR QB . . 3.000 2.404 2.350 2.470 . 0 0 "[ . 1 . 2]" 1
42 1 30 TYR H 1 30 TYR QD . . 2.830 2.820 2.698 2.867 0.037 5 0 "[ . 1 . 2]" 1
43 1 30 TYR HA 1 30 TYR QD . . 2.460 2.481 2.430 2.516 0.056 17 0 "[ . 1 . 2]" 1
44 1 30 TYR HA 1 33 VAL HB . . 3.860 2.194 2.052 2.429 . 0 0 "[ . 1 . 2]" 1
45 1 30 TYR QD 1 33 VAL HB . . 3.310 3.075 2.401 3.331 0.021 2 0 "[ . 1 . 2]" 1
46 1 30 TYR QD 1 33 VAL MG2 . . 3.300 3.244 2.991 3.347 0.047 2 0 "[ . 1 . 2]" 1
47 1 31 SER H 1 31 SER QB . . 3.240 2.414 2.246 2.760 . 0 0 "[ . 1 . 2]" 1
48 1 31 SER HA 1 34 ARG HB2 . . 4.030 2.526 2.429 2.629 . 0 0 "[ . 1 . 2]" 1
49 1 31 SER HA 1 34 ARG HB3 . . 4.030 4.078 4.030 4.134 0.104 15 0 "[ . 1 . 2]" 1
50 1 31 SER HA 1 34 ARG QG . . 4.000 2.824 2.378 3.342 . 0 0 "[ . 1 . 2]" 1
51 1 31 SER QB 1 32 GLU H . . 3.680 2.673 2.485 3.538 . 0 0 "[ . 1 . 2]" 1
52 1 32 GLU H 1 32 GLU QB . . 2.970 2.723 2.638 2.776 . 0 0 "[ . 1 . 2]" 1
53 1 32 GLU H 1 32 GLU QG . . 3.210 2.084 1.978 2.225 . 0 0 "[ . 1 . 2]" 1
54 1 32 GLU HA 1 32 GLU QG . . 3.220 3.337 3.317 3.368 0.148 11 0 "[ . 1 . 2]" 1
55 1 32 GLU HA 1 33 VAL H . . 3.510 3.451 3.418 3.500 . 0 0 "[ . 1 . 2]" 1
56 1 32 GLU HA 1 35 LYS QB . . 3.680 2.655 2.322 3.180 . 0 0 "[ . 1 . 2]" 1
57 1 32 GLU QB 1 32 GLU QG . . 2.180 2.065 2.052 2.075 . 0 0 "[ . 1 . 2]" 1
58 1 32 GLU QG 1 33 VAL H . . 3.660 2.530 2.310 2.691 . 0 0 "[ . 1 . 2]" 1
59 1 33 VAL H 1 33 VAL MG2 . . 3.030 2.247 2.202 2.302 . 0 0 "[ . 1 . 2]" 1
60 1 33 VAL HA 1 33 VAL MG1 . . 3.030 2.476 2.456 2.499 . 0 0 "[ . 1 . 2]" 1
61 1 33 VAL HA 1 33 VAL MG2 . . 3.210 2.311 2.238 2.351 . 0 0 "[ . 1 . 2]" 1
62 1 33 VAL HA 1 36 ALA H . . 4.200 2.997 2.935 3.095 . 0 0 "[ . 1 . 2]" 1
63 1 33 VAL HA 1 36 ALA MB . . 3.230 2.183 2.084 2.330 . 0 0 "[ . 1 . 2]" 1
64 1 33 VAL MG2 1 36 ALA MB . . 3.450 3.519 3.475 3.573 0.123 2 0 "[ . 1 . 2]" 1
65 1 34 ARG H 1 34 ARG HB2 . . 3.460 2.327 2.252 2.409 . 0 0 "[ . 1 . 2]" 1
66 1 34 ARG H 1 34 ARG HB3 . . 3.460 3.540 3.520 3.553 0.093 4 0 "[ . 1 . 2]" 1
67 1 34 ARG H 1 34 ARG QD . . 4.010 3.593 3.437 3.837 . 0 0 "[ . 1 . 2]" 1
68 1 34 ARG H 1 34 ARG QG . . 3.450 2.395 2.241 2.633 . 0 0 "[ . 1 . 2]" 1
69 1 34 ARG HA 1 34 ARG QD . . 3.360 1.938 1.836 2.055 . 0 0 "[ . 1 . 2]" 1
70 1 34 ARG HA 1 34 ARG QG . . 3.410 2.842 2.689 2.932 . 0 0 "[ . 1 . 2]" 1
71 1 34 ARG HA 1 37 VAL MG2 . . 3.800 2.423 1.865 3.395 . 0 0 "[ . 1 . 2]" 1
72 1 34 ARG QB 1 34 ARG QD . . 2.780 2.390 2.330 2.815 0.035 20 0 "[ . 1 . 2]" 1
73 1 34 ARG QB 1 34 ARG QG . . 2.180 1.991 1.976 2.006 . 0 0 "[ . 1 . 2]" 1
74 1 34 ARG QD 1 34 ARG QG . . 2.310 2.096 2.021 2.109 . 0 0 "[ . 1 . 2]" 1
75 1 34 ARG QD 1 37 VAL MG1 . . 4.060 4.092 3.987 4.154 0.094 12 0 "[ . 1 . 2]" 1
76 1 35 LYS HA 1 36 ALA H . . 3.520 3.463 3.400 3.515 . 0 0 "[ . 1 . 2]" 1
77 1 36 ALA H 1 36 ALA MB . . 2.960 2.245 2.210 2.268 . 0 0 "[ . 1 . 2]" 1
78 1 36 ALA H 1 37 VAL H . . 3.820 2.565 2.445 2.827 . 0 0 "[ . 1 . 2]" 1
79 1 36 ALA HA 1 39 ASP H . . 3.990 3.525 3.072 3.998 0.008 4 0 "[ . 1 . 2]" 1
80 1 36 ALA HA 1 39 ASP QB . . 3.910 2.402 1.869 3.239 . 0 0 "[ . 1 . 2]" 1
81 1 36 ALA MB 1 37 VAL H . . 3.680 2.842 2.394 3.407 . 0 0 "[ . 1 . 2]" 1
82 1 37 VAL H 1 37 VAL HB . . 3.440 2.584 2.485 2.700 . 0 0 "[ . 1 . 2]" 1
83 1 37 VAL H 1 37 VAL MG1 . . 3.910 3.807 3.777 3.835 . 0 0 "[ . 1 . 2]" 1
84 1 37 VAL H 1 37 VAL MG2 . . 3.220 2.195 2.049 2.490 . 0 0 "[ . 1 . 2]" 1
85 1 37 VAL H 1 38 PRO HD2 . . 3.930 2.541 2.012 3.347 . 0 0 "[ . 1 . 2]" 1
86 1 37 VAL H 1 38 PRO HD3 . . 3.930 3.424 2.889 3.712 . 0 0 "[ . 1 . 2]" 1
87 1 37 VAL HA 1 37 VAL MG1 . . 2.990 2.494 2.452 2.548 . 0 0 "[ . 1 . 2]" 1
88 1 37 VAL HA 1 37 VAL MG2 . . 3.260 2.336 2.263 2.388 . 0 0 "[ . 1 . 2]" 1
89 1 37 VAL HA 1 40 ALA H . . 4.380 3.541 3.095 3.995 . 0 0 "[ . 1 . 2]" 1
90 1 37 VAL HA 1 40 ALA MB . . 3.390 2.849 2.392 3.382 . 0 0 "[ . 1 . 2]" 1
91 1 37 VAL HB 1 38 PRO HD2 . . 3.790 2.777 2.457 3.375 . 0 0 "[ . 1 . 2]" 1
92 1 37 VAL HB 1 38 PRO QD . . 3.280 1.984 1.827 2.311 . 0 0 "[ . 1 . 2]" 1
93 1 37 VAL HB 1 38 PRO HD3 . . 3.790 2.052 1.842 2.460 . 0 0 "[ . 1 . 2]" 1
94 1 37 VAL MG1 1 38 PRO HD2 . . 3.930 3.841 3.581 3.984 0.054 11 0 "[ . 1 . 2]" 1
95 1 37 VAL MG1 1 38 PRO QD . . 3.320 2.802 2.482 3.099 . 0 0 "[ . 1 . 2]" 1
96 1 37 VAL MG1 1 38 PRO HD3 . . 3.930 2.884 2.531 3.251 . 0 0 "[ . 1 . 2]" 1
97 1 38 PRO HA 1 41 VAL H . . 4.070 3.420 3.224 3.654 . 0 0 "[ . 1 . 2]" 1
98 1 38 PRO HA 1 41 VAL HB . . 3.820 3.895 3.856 3.940 0.120 2 0 "[ . 1 . 2]" 1
99 1 38 PRO HA 1 41 VAL MG1 . . 4.090 1.841 1.773 1.908 . 0 0 "[ . 1 . 2]" 1
100 1 38 PRO HA 1 42 GLU H . . 4.010 3.905 3.696 4.049 0.039 15 0 "[ . 1 . 2]" 1
101 1 39 ASP H 1 39 ASP QB . . 3.160 2.310 2.227 2.568 . 0 0 "[ . 1 . 2]" 1
102 1 39 ASP HA 1 42 GLU H . . 3.920 3.712 3.425 3.964 0.044 19 0 "[ . 1 . 2]" 1
103 1 39 ASP HA 1 42 GLU QB . . 3.710 3.075 2.367 3.792 0.082 9 0 "[ . 1 . 2]" 1
104 1 39 ASP QB 1 40 ALA H . . 3.350 2.522 2.357 2.776 . 0 0 "[ . 1 . 2]" 1
105 1 40 ALA H 1 40 ALA MB . . 2.820 2.231 2.201 2.251 . 0 0 "[ . 1 . 2]" 1
106 1 40 ALA H 1 41 VAL H . . 3.280 2.685 2.529 2.786 . 0 0 "[ . 1 . 2]" 1
107 1 40 ALA HA 1 43 SER QB . . 3.910 3.189 2.657 3.983 0.073 6 0 "[ . 1 . 2]" 1
108 1 40 ALA MB 1 41 VAL H . . 3.490 2.506 2.395 2.753 . 0 0 "[ . 1 . 2]" 1
109 1 41 VAL H 1 41 VAL HB . . 3.250 2.694 2.585 2.789 . 0 0 "[ . 1 . 2]" 1
110 1 41 VAL H 1 42 GLU H . . 3.290 2.699 2.544 2.810 . 0 0 "[ . 1 . 2]" 1
111 1 41 VAL HA 1 41 VAL MG2 . . 2.640 2.340 2.284 2.374 . 0 0 "[ . 1 . 2]" 1
112 1 41 VAL MG2 1 42 GLU H . . 3.450 3.530 3.498 3.567 0.117 10 0 "[ . 1 . 2]" 1
113 1 41 VAL MG2 1 45 TYR QD . . 2.670 2.772 2.676 2.845 0.175 9 0 "[ . 1 . 2]" 1
114 1 41 VAL MG2 1 45 TYR QE . . 2.850 1.885 1.764 2.194 . 0 0 "[ . 1 . 2]" 1
115 1 42 GLU H 1 42 GLU QB . . 3.010 2.414 2.060 2.550 . 0 0 "[ . 1 . 2]" 1
116 1 42 GLU H 1 42 GLU QG . . 3.520 2.479 2.148 3.746 0.226 15 0 "[ . 1 . 2]" 1
117 1 42 GLU HA 1 42 GLU QG . . 3.420 2.719 2.311 3.488 0.068 11 0 "[ . 1 . 2]" 1
118 1 42 GLU HA 1 45 TYR H . . 4.280 3.355 2.918 3.726 . 0 0 "[ . 1 . 2]" 1
119 1 42 GLU HA 1 45 TYR QD . . 3.060 1.943 1.788 3.174 0.114 2 0 "[ . 1 . 2]" 1
120 1 42 GLU HA 1 45 TYR QE . . 3.340 3.361 2.711 3.505 0.165 9 0 "[ . 1 . 2]" 1
121 1 42 GLU QB 1 42 GLU QG . . 2.180 2.035 1.982 2.089 . 0 0 "[ . 1 . 2]" 1
122 1 43 SER H 1 43 SER QB . . 3.260 2.477 2.232 2.703 . 0 0 "[ . 1 . 2]" 1
123 1 43 SER HA 1 43 SER QB . . 2.650 2.303 2.168 2.387 . 0 0 "[ . 1 . 2]" 1
124 1 44 ARG H 1 44 ARG QB . . 3.450 2.385 2.164 2.540 . 0 0 "[ . 1 . 2]" 1
125 1 44 ARG H 1 45 TYR H . . 3.680 2.524 2.332 2.699 . 0 0 "[ . 1 . 2]" 1
126 1 44 ARG HA 1 44 ARG QD . . 3.410 2.563 1.903 3.707 0.297 17 0 "[ . 1 . 2]" 1
127 1 44 ARG HA 1 44 ARG QG . . 3.240 2.663 2.235 3.058 . 0 0 "[ . 1 . 2]" 1
128 1 44 ARG QB 1 44 ARG QD . . 2.870 2.452 1.999 2.850 . 0 0 "[ . 1 . 2]" 1
129 1 44 ARG QB 1 44 ARG QG . . 2.350 2.016 1.989 2.090 . 0 0 "[ . 1 . 2]" 1
130 1 44 ARG QB 1 45 TYR H . . 3.940 2.880 2.481 3.259 . 0 0 "[ . 1 . 2]" 1
131 1 44 ARG QB 1 46 SER H . . 4.600 4.595 4.354 4.714 0.114 16 0 "[ . 1 . 2]" 1
132 1 45 TYR H 1 45 TYR HB2 . . 4.050 2.504 2.332 3.771 . 0 0 "[ . 1 . 2]" 1
133 1 45 TYR H 1 45 TYR HB3 . . 4.050 3.596 2.990 3.691 . 0 0 "[ . 1 . 2]" 1
134 1 45 TYR H 1 45 TYR QD . . 3.810 2.606 2.240 2.976 . 0 0 "[ . 1 . 2]" 1
135 1 45 TYR H 1 45 TYR QE . . 4.630 4.557 4.375 4.662 0.032 11 0 "[ . 1 . 2]" 1
136 1 45 TYR HA 1 46 SER H . . 3.530 2.690 1.995 3.490 . 0 0 "[ . 1 . 2]" 1
137 1 46 SER H 1 46 SER QB . . 3.120 2.619 2.195 3.242 0.122 1 0 "[ . 1 . 2]" 1
138 1 46 SER HA 1 46 SER QB . . 2.520 2.346 2.173 2.428 . 0 0 "[ . 1 . 2]" 1
139 1 46 SER QB 1 47 ARG H . . 3.980 3.367 1.985 4.013 0.033 7 0 "[ . 1 . 2]" 1
140 1 47 ARG H 1 47 ARG HB2 . . 4.150 3.068 2.389 3.994 . 0 0 "[ . 1 . 2]" 1
141 1 47 ARG H 1 47 ARG QB . . 3.580 2.704 2.356 3.435 . 0 0 "[ . 1 . 2]" 1
142 1 47 ARG H 1 47 ARG HB3 . . 4.150 3.393 2.587 4.119 . 0 0 "[ . 1 . 2]" 1
143 1 47 ARG H 1 47 ARG QG . . 4.000 2.835 1.967 4.081 0.081 10 0 "[ . 1 . 2]" 1
144 1 47 ARG HA 1 47 ARG QG . . 3.360 2.732 2.363 3.372 0.012 18 0 "[ . 1 . 2]" 1
145 1 47 ARG QB 1 47 ARG QD . . 2.930 2.248 2.093 2.825 . 0 0 "[ . 1 . 2]" 1
146 1 47 ARG QB 1 47 ARG QG . . 2.150 2.073 1.981 2.094 . 0 0 "[ . 1 . 2]" 1
147 1 47 ARG QB 1 48 THR H . . 4.270 3.078 1.786 3.942 . 0 0 "[ . 1 . 2]" 1
148 1 47 ARG QD 1 47 ARG QG . . 2.320 2.054 1.990 2.091 . 0 0 "[ . 1 . 2]" 1
149 1 48 THR H 1 48 THR HA . . 2.820 2.795 2.195 2.887 0.067 3 0 "[ . 1 . 2]" 1
150 1 48 THR H 1 48 THR MG . . 3.490 2.854 2.199 3.654 0.164 6 0 "[ . 1 . 2]" 1
151 1 48 THR HA 1 48 THR MG . . 3.200 2.315 2.204 3.203 0.003 19 0 "[ . 1 . 2]" 1
152 1 48 THR HA 1 49 GLU H . . 3.420 2.368 1.931 3.523 0.103 6 0 "[ . 1 . 2]" 1
153 1 48 THR HB 1 49 GLU H . . 3.560 2.985 2.002 3.748 0.188 19 0 "[ . 1 . 2]" 1
154 1 48 THR MG 1 49 GLU H . . 3.720 3.412 2.166 3.805 0.085 12 0 "[ . 1 . 2]" 1
155 1 49 GLU H 1 49 GLU QB . . 3.610 2.630 2.202 3.394 . 0 0 "[ . 1 . 2]" 1
156 1 49 GLU H 1 49 GLU QG . . 4.050 3.226 2.105 4.129 0.079 2 0 "[ . 1 . 2]" 1
157 1 49 GLU HA 1 49 GLU QG . . 3.110 2.555 2.365 2.949 . 0 0 "[ . 1 . 2]" 1
158 1 49 GLU QB 1 49 GLU QG . . 2.180 2.045 1.988 2.090 . 0 0 "[ . 1 . 2]" 1
159 1 51 SER HA 1 51 SER QB . . 2.460 2.320 2.171 2.410 . 0 0 "[ . 1 . 2]" 1
160 1 51 SER HA 1 52 LEU H . . 3.560 2.599 2.118 3.588 0.028 17 0 "[ . 1 . 2]" 1
161 1 51 SER QB 1 52 LEU H . . 3.890 3.236 1.901 3.937 0.047 3 0 "[ . 1 . 2]" 1
162 1 52 LEU H 1 52 LEU QB . . 3.480 2.529 2.220 3.413 . 0 0 "[ . 1 . 2]" 1
163 1 52 LEU QB 1 53 ASP H . . 3.910 3.373 1.984 3.973 0.063 14 0 "[ . 1 . 2]" 1
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