NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
618341 |
5nca   |
34112 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5nca
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 381
_Distance_constraint_stats_list.Viol_count 389
_Distance_constraint_stats_list.Viol_total 674.891
_Distance_constraint_stats_list.Viol_max 0.566
_Distance_constraint_stats_list.Viol_rms 0.0257
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0044
_Distance_constraint_stats_list.Viol_average_violations_only 0.0867
_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 3 GLN 0.057 0.057 13 0 "[ . 1 . 2]"
1 4 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 GLU 0.170 0.106 13 0 "[ . 1 . 2]"
1 6 ALA 0.170 0.106 13 0 "[ . 1 . 2]"
1 7 VAL 0.326 0.110 14 0 "[ . 1 . 2]"
1 8 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 LYS 0.008 0.008 18 0 "[ . 1 . 2]"
1 18 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLU 0.566 0.566 9 1 "[ . +1 . 2]"
1 21 SER 0.009 0.009 12 0 "[ . 1 . 2]"
1 22 GLN 0.009 0.009 12 0 "[ . 1 . 2]"
1 23 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 LEU 1.748 0.157 13 0 "[ . 1 . 2]"
1 26 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 SER 1.207 0.171 2 0 "[ . 1 . 2]"
1 28 LEU 0.947 0.125 11 0 "[ . 1 . 2]"
1 29 GLU 0.047 0.047 19 0 "[ . 1 . 2]"
1 30 LYS 0.606 0.132 3 0 "[ . 1 . 2]"
1 31 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 GLU 1.145 0.326 17 0 "[ . 1 . 2]"
1 33 ASP 0.326 0.326 17 0 "[ . 1 . 2]"
1 34 ALA 0.039 0.039 13 0 "[ . 1 . 2]"
1 35 SER 1.423 0.198 19 0 "[ . 1 . 2]"
1 36 LEU 3.849 0.318 20 0 "[ . 1 . 2]"
1 37 ARG 1.144 0.335 9 0 "[ . 1 . 2]"
1 38 LYS 1.952 0.216 11 0 "[ . 1 . 2]"
1 39 LEU 1.610 0.198 19 0 "[ . 1 . 2]"
1 40 GLN 3.463 0.318 20 0 "[ . 1 . 2]"
1 41 ALA 0.351 0.137 20 0 "[ . 1 . 2]"
1 42 ASP 1.027 0.235 17 0 "[ . 1 . 2]"
1 43 GLY 0.014 0.014 8 0 "[ . 1 . 2]"
1 44 ARG 2.494 0.493 4 0 "[ . 1 . 2]"
1 45 ILE 5.052 0.235 17 0 "[ . 1 . 2]"
1 46 THR 4.081 0.173 8 0 "[ . 1 . 2]"
1 47 GLU 0.006 0.006 11 0 "[ . 1 . 2]"
1 48 GLU 1.012 0.168 5 0 "[ . 1 . 2]"
1 49 GLN 4.428 0.271 13 0 "[ . 1 . 2]"
1 50 ALA 1.040 0.233 6 0 "[ . 1 . 2]"
1 51 LYS 2.809 0.271 13 0 "[ . 1 . 2]"
1 52 ALA 0.160 0.083 11 0 "[ . 1 . 2]"
1 53 TYR 0.371 0.190 1 0 "[ . 1 . 2]"
1 54 LYS 0.554 0.192 7 0 "[ . 1 . 2]"
1 55 GLU 0.636 0.259 4 0 "[ . 1 . 2]"
1 56 TYR 0.227 0.150 4 0 "[ . 1 . 2]"
1 57 ASN 0.747 0.212 13 0 "[ . 1 . 2]"
1 58 ASP 0.610 0.212 13 0 "[ . 1 . 2]"
1 59 LYS 0.977 0.349 10 0 "[ . 1 . 2]"
1 60 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 61 GLY 0.550 0.136 1 0 "[ . 1 . 2]"
1 62 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 64 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 ARG 1.953 0.184 15 0 "[ . 1 . 2]"
1 66 LYS 1.818 0.222 4 0 "[ . 1 . 2]"
1 67 VAL 0.445 0.177 12 0 "[ . 1 . 2]"
1 68 ASN 1.582 0.272 14 0 "[ . 1 . 2]"
1 69 ASP 1.165 0.269 5 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 3 GLN H 1 3 GLN HG2 4.410 . 4.410 3.240 1.945 4.467 0.057 13 0 "[ . 1 . 2]" 1
2 1 3 GLN H 1 3 GLN HG3 4.410 . 4.410 2.982 2.254 4.374 . 0 0 "[ . 1 . 2]" 1
3 1 3 GLN H 1 4 LYS H 5.500 . 5.500 3.316 2.419 4.647 . 0 0 "[ . 1 . 2]" 1
4 1 3 GLN HB2 1 4 LYS H 5.500 . 5.500 3.537 1.811 4.503 . 0 0 "[ . 1 . 2]" 1
5 1 3 GLN HB3 1 4 LYS H 5.500 . 5.500 3.443 1.794 4.399 . 0 0 "[ . 1 . 2]" 1
6 1 4 LYS H 1 4 LYS HG2 5.400 . 5.400 3.787 2.144 5.205 . 0 0 "[ . 1 . 2]" 1
7 1 4 LYS H 1 4 LYS QG 4.600 . 4.600 3.128 2.126 4.220 . 0 0 "[ . 1 . 2]" 1
8 1 4 LYS H 1 4 LYS HG3 5.400 . 5.400 3.609 2.191 4.778 . 0 0 "[ . 1 . 2]" 1
9 1 5 GLU H 1 5 GLU QB 3.460 . 3.460 2.630 2.186 3.343 . 0 0 "[ . 1 . 2]" 1
10 1 5 GLU H 1 5 GLU HG2 5.350 . 5.350 3.513 1.827 4.824 . 0 0 "[ . 1 . 2]" 1
11 1 5 GLU H 1 5 GLU QG 4.560 . 4.560 2.854 1.814 4.174 . 0 0 "[ . 1 . 2]" 1
12 1 5 GLU H 1 5 GLU HG3 5.350 . 5.350 3.425 2.361 4.768 . 0 0 "[ . 1 . 2]" 1
13 1 5 GLU HA 1 6 ALA H 3.310 . 3.310 2.544 2.128 3.416 0.106 13 0 "[ . 1 . 2]" 1
14 1 5 GLU QB 1 6 ALA H 4.370 . 4.370 3.356 1.770 4.032 . 0 0 "[ . 1 . 2]" 1
15 1 6 ALA H 1 6 ALA MB 2.580 . 2.580 2.181 2.033 2.305 . 0 0 "[ . 1 . 2]" 1
16 1 7 VAL H 1 7 VAL HB 3.700 . 3.700 3.078 2.396 3.810 0.110 14 0 "[ . 1 . 2]" 1
17 1 7 VAL H 1 7 VAL QG 3.790 . 3.790 2.112 1.820 2.782 . 0 0 "[ . 1 . 2]" 1
18 1 7 VAL HA 1 7 VAL QG 3.070 . 3.070 2.193 2.035 2.327 . 0 0 "[ . 1 . 2]" 1
19 1 7 VAL QG 1 8 ASN H 4.300 . 4.300 2.735 1.665 3.363 . 0 0 "[ . 1 . 2]" 1
20 1 7 VAL MG1 1 8 ASN H 5.130 . 5.130 3.336 2.003 4.166 . 0 0 "[ . 1 . 2]" 1
21 1 7 VAL MG2 1 8 ASN H 5.130 . 5.130 3.407 1.671 4.246 . 0 0 "[ . 1 . 2]" 1
22 1 8 ASN H 1 8 ASN QB 3.120 . 3.120 2.414 2.320 2.598 . 0 0 "[ . 1 . 2]" 1
23 1 11 GLY H 1 11 GLY QA 2.570 . 2.570 2.247 2.203 2.300 . 0 0 "[ . 1 . 2]" 1
24 1 14 ALA H 1 14 ALA MB 2.770 . 2.770 2.196 2.036 2.403 . 0 0 "[ . 1 . 2]" 1
25 1 14 ALA MB 1 15 VAL H 4.870 . 4.870 2.847 2.607 3.316 . 0 0 "[ . 1 . 2]" 1
26 1 15 VAL HB 1 16 VAL H 4.960 . 4.960 3.907 2.523 4.357 . 0 0 "[ . 1 . 2]" 1
27 1 15 VAL QG 1 16 VAL H 4.070 . 4.070 2.711 2.139 3.538 . 0 0 "[ . 1 . 2]" 1
28 1 16 VAL H 1 16 VAL QG 4.260 . 4.260 2.112 1.738 2.300 . 0 0 "[ . 1 . 2]" 1
29 1 17 LYS H 1 17 LYS HB2 3.600 . 3.600 2.588 2.192 3.608 0.008 18 0 "[ . 1 . 2]" 1
30 1 17 LYS H 1 17 LYS QB 2.990 . 2.990 2.323 2.170 2.434 . 0 0 "[ . 1 . 2]" 1
31 1 17 LYS H 1 17 LYS HB3 3.600 . 3.600 3.074 2.436 3.591 . 0 0 "[ . 1 . 2]" 1
32 1 18 VAL H 1 18 VAL HB 3.850 . 3.850 2.511 2.293 3.596 . 0 0 "[ . 1 . 2]" 1
33 1 18 VAL H 1 18 VAL MG1 4.410 . 4.410 3.037 2.201 3.736 . 0 0 "[ . 1 . 2]" 1
34 1 18 VAL H 1 18 VAL QG 3.550 . 3.550 2.247 1.929 2.510 . 0 0 "[ . 1 . 2]" 1
35 1 18 VAL H 1 18 VAL MG2 4.410 . 4.410 2.826 2.099 3.741 . 0 0 "[ . 1 . 2]" 1
36 1 18 VAL HA 1 18 VAL MG1 3.640 . 3.640 2.688 2.272 3.186 . 0 0 "[ . 1 . 2]" 1
37 1 18 VAL HA 1 18 VAL MG2 3.640 . 3.640 2.373 2.241 3.181 . 0 0 "[ . 1 . 2]" 1
38 1 19 VAL H 1 19 VAL HB 3.830 . 3.830 2.756 2.226 3.621 . 0 0 "[ . 1 . 2]" 1
39 1 19 VAL H 1 19 VAL QG 3.760 . 3.760 2.170 1.743 2.705 . 0 0 "[ . 1 . 2]" 1
40 1 19 VAL QG 1 20 GLU H 3.980 . 3.980 2.611 1.837 3.432 . 0 0 "[ . 1 . 2]" 1
41 1 20 GLU H 1 20 GLU QB 3.600 . 3.600 2.358 2.202 2.394 . 0 0 "[ . 1 . 2]" 1
42 1 20 GLU H 1 20 GLU QG 3.320 . 3.320 2.344 2.201 3.886 0.566 9 1 "[ . +1 . 2]" 1
43 1 20 GLU H 1 21 SER H 5.070 . 5.070 2.731 2.547 2.834 . 0 0 "[ . 1 . 2]" 1
44 1 20 GLU QB 1 21 SER H 4.070 . 4.070 2.666 2.496 3.657 . 0 0 "[ . 1 . 2]" 1
45 1 20 GLU HB2 1 21 SER H 4.890 . 4.890 2.823 2.654 4.139 . 0 0 "[ . 1 . 2]" 1
46 1 20 GLU HB3 1 21 SER H 4.890 . 4.890 3.561 2.528 4.073 . 0 0 "[ . 1 . 2]" 1
47 1 20 GLU QG 1 21 SER H 4.560 . 4.560 4.049 2.407 4.224 . 0 0 "[ . 1 . 2]" 1
48 1 21 SER H 1 21 SER QB 2.950 . 2.950 2.403 2.241 2.502 . 0 0 "[ . 1 . 2]" 1
49 1 21 SER H 1 22 GLN H 3.550 . 3.550 2.630 2.533 2.725 . 0 0 "[ . 1 . 2]" 1
50 1 21 SER HG 1 22 GLN H 4.210 . 4.210 3.328 2.192 4.219 0.009 12 0 "[ . 1 . 2]" 1
51 1 22 GLN H 1 22 GLN QB 3.490 . 3.490 2.309 2.225 2.382 . 0 0 "[ . 1 . 2]" 1
52 1 22 GLN HA 1 22 GLN HG2 4.010 . 4.010 2.797 2.317 3.722 . 0 0 "[ . 1 . 2]" 1
53 1 22 GLN HA 1 22 GLN QG 3.520 . 3.520 2.456 2.290 2.921 . 0 0 "[ . 1 . 2]" 1
54 1 22 GLN HA 1 22 GLN HG3 4.010 . 4.010 2.942 2.385 3.690 . 0 0 "[ . 1 . 2]" 1
55 1 23 ALA H 1 23 ALA MB 2.880 . 2.880 2.144 2.037 2.298 . 0 0 "[ . 1 . 2]" 1
56 1 23 ALA H 1 24 GLU H 3.250 . 3.250 2.668 2.314 2.760 . 0 0 "[ . 1 . 2]" 1
57 1 24 GLU H 1 24 GLU QB 2.850 . 2.850 2.317 2.247 2.574 . 0 0 "[ . 1 . 2]" 1
58 1 25 LEU H 1 25 LEU QD 3.490 . 3.490 3.225 1.717 3.647 0.157 13 0 "[ . 1 . 2]" 1
59 1 25 LEU H 1 26 TYR H 3.240 . 3.240 2.681 2.579 2.770 . 0 0 "[ . 1 . 2]" 1
60 1 25 LEU HA 1 25 LEU QD 4.190 . 4.190 2.166 2.087 2.617 . 0 0 "[ . 1 . 2]" 1
61 1 25 LEU HA 1 25 LEU HG 3.810 . 3.810 2.917 2.348 3.098 . 0 0 "[ . 1 . 2]" 1
62 1 26 TYR H 1 26 TYR HB2 4.140 . 4.140 2.502 2.257 2.596 . 0 0 "[ . 1 . 2]" 1
63 1 26 TYR H 1 26 TYR QB 3.420 . 3.420 2.265 2.217 2.334 . 0 0 "[ . 1 . 2]" 1
64 1 26 TYR H 1 26 TYR HB3 4.140 . 4.140 2.808 2.415 3.585 . 0 0 "[ . 1 . 2]" 1
65 1 26 TYR H 1 27 SER H 3.100 . 3.100 2.709 2.501 2.814 . 0 0 "[ . 1 . 2]" 1
66 1 26 TYR QB 1 27 SER H 3.290 . 3.290 2.528 2.395 2.887 . 0 0 "[ . 1 . 2]" 1
67 1 27 SER H 1 27 SER QB 3.010 . 3.010 2.387 2.247 2.491 . 0 0 "[ . 1 . 2]" 1
68 1 27 SER H 1 27 SER HG 5.260 . 5.260 3.296 2.009 4.453 . 0 0 "[ . 1 . 2]" 1
69 1 27 SER H 1 28 LEU H 3.460 . 3.460 2.684 2.622 2.778 . 0 0 "[ . 1 . 2]" 1
70 1 27 SER H 1 28 LEU QD 5.440 . 5.440 5.019 3.877 5.565 0.125 11 0 "[ . 1 . 2]" 1
71 1 27 SER H 1 29 GLU H 4.620 . 4.620 4.280 4.108 4.667 0.047 19 0 "[ . 1 . 2]" 1
72 1 27 SER HA 1 30 LYS H 5.330 . 5.330 3.414 3.116 3.627 . 0 0 "[ . 1 . 2]" 1
73 1 27 SER HA 1 31 ASN H 4.990 . 4.990 4.208 3.678 4.712 . 0 0 "[ . 1 . 2]" 1
74 1 27 SER HA 1 32 GLU H 4.610 . 4.610 4.051 2.713 4.651 0.041 19 0 "[ . 1 . 2]" 1
75 1 27 SER QB 1 32 GLU H 5.340 . 5.340 4.324 3.494 5.511 0.171 2 0 "[ . 1 . 2]" 1
76 1 28 LEU H 1 29 GLU H 4.850 . 4.850 2.708 2.586 3.096 . 0 0 "[ . 1 . 2]" 1
77 1 28 LEU QB 1 29 GLU H 3.880 . 3.880 2.548 2.436 2.752 . 0 0 "[ . 1 . 2]" 1
78 1 28 LEU QD 1 29 GLU H 4.370 . 4.370 3.858 2.876 4.124 . 0 0 "[ . 1 . 2]" 1
79 1 29 GLU H 1 29 GLU QB 3.490 . 3.490 2.319 2.247 2.431 . 0 0 "[ . 1 . 2]" 1
80 1 29 GLU QB 1 30 LYS H 3.730 . 3.730 2.609 2.497 3.076 . 0 0 "[ . 1 . 2]" 1
81 1 30 LYS H 1 30 LYS HB2 3.700 . 3.700 2.449 2.353 2.539 . 0 0 "[ . 1 . 2]" 1
82 1 30 LYS H 1 30 LYS QB 2.860 . 2.860 2.360 2.231 2.495 . 0 0 "[ . 1 . 2]" 1
83 1 30 LYS H 1 30 LYS HB3 3.700 . 3.700 3.283 2.604 3.668 . 0 0 "[ . 1 . 2]" 1
84 1 30 LYS H 1 30 LYS QG 4.460 . 4.460 2.954 2.073 4.071 . 0 0 "[ . 1 . 2]" 1
85 1 30 LYS H 1 31 ASN H 2.850 . 2.850 2.453 2.118 2.640 . 0 0 "[ . 1 . 2]" 1
86 1 30 LYS H 1 31 ASN QB 5.340 . 5.340 4.886 4.460 5.287 . 0 0 "[ . 1 . 2]" 1
87 1 30 LYS H 1 32 GLU H 4.700 . 4.700 4.314 3.682 4.754 0.054 5 0 "[ . 1 . 2]" 1
88 1 30 LYS HA 1 30 LYS HD2 3.740 . 3.740 2.834 2.269 3.537 . 0 0 "[ . 1 . 2]" 1
89 1 30 LYS HA 1 30 LYS HD3 3.740 . 3.740 2.740 2.230 3.552 . 0 0 "[ . 1 . 2]" 1
90 1 30 LYS HA 1 32 GLU H 5.500 . 5.500 4.699 4.049 5.345 . 0 0 "[ . 1 . 2]" 1
91 1 30 LYS QB 1 32 GLU QG 1.800 . 3.600 2.742 2.060 3.732 0.132 3 0 "[ . 1 . 2]" 1
92 1 30 LYS HB2 1 32 GLU H 5.500 . 5.500 3.623 2.506 4.955 . 0 0 "[ . 1 . 2]" 1
93 1 30 LYS HB3 1 32 GLU H 5.500 . 5.500 3.456 2.520 4.411 . 0 0 "[ . 1 . 2]" 1
94 1 31 ASN H 1 32 GLU H 3.810 . 3.810 2.815 2.630 2.953 . 0 0 "[ . 1 . 2]" 1
95 1 32 GLU H 1 32 GLU HG2 5.500 . 5.500 3.259 1.788 3.882 . 0 0 "[ . 1 . 2]" 1
96 1 32 GLU H 1 32 GLU QG 4.680 . 4.680 2.298 1.774 2.602 . 0 0 "[ . 1 . 2]" 1
97 1 32 GLU H 1 32 GLU HG3 5.500 . 5.500 2.604 2.217 3.950 . 0 0 "[ . 1 . 2]" 1
98 1 32 GLU H 1 33 ASP H 4.560 . 4.560 2.927 2.523 4.395 . 0 0 "[ . 1 . 2]" 1
99 1 32 GLU H 1 33 ASP QB 5.340 . 5.340 4.823 4.451 5.666 0.326 17 0 "[ . 1 . 2]" 1
100 1 32 GLU QB 1 33 ASP H 4.160 . 4.160 3.022 1.711 3.962 . 0 0 "[ . 1 . 2]" 1
101 1 33 ASP HA 1 34 ALA H 2.660 . 2.660 2.239 2.158 2.419 . 0 0 "[ . 1 . 2]" 1
102 1 33 ASP HA 1 34 ALA MB 4.250 . 4.250 4.003 3.815 4.139 . 0 0 "[ . 1 . 2]" 1
103 1 34 ALA H 1 34 ALA MB 2.910 . 2.910 2.419 2.027 2.763 . 0 0 "[ . 1 . 2]" 1
104 1 34 ALA H 1 35 SER H 5.500 . 5.500 4.435 4.142 4.646 . 0 0 "[ . 1 . 2]" 1
105 1 34 ALA HA 1 35 SER H 3.000 . 3.000 2.241 2.129 2.356 . 0 0 "[ . 1 . 2]" 1
106 1 34 ALA MB 1 35 SER H 3.460 . 3.460 2.875 2.594 3.499 0.039 13 0 "[ . 1 . 2]" 1
107 1 34 ALA MB 1 35 SER HA 4.500 . 4.500 4.280 4.044 4.440 . 0 0 "[ . 1 . 2]" 1
108 1 35 SER H 1 36 LEU H 5.500 . 5.500 4.564 4.475 4.611 . 0 0 "[ . 1 . 2]" 1
109 1 35 SER H 1 37 ARG H 5.500 . 5.500 5.087 4.465 5.557 0.057 15 0 "[ . 1 . 2]" 1
110 1 35 SER H 1 38 LYS H 5.500 . 5.500 3.769 2.973 4.435 . 0 0 "[ . 1 . 2]" 1
111 1 35 SER H 1 38 LYS QB 5.340 . 5.340 2.635 1.808 3.712 . 0 0 "[ . 1 . 2]" 1
112 1 35 SER H 1 38 LYS QD 4.000 . 4.000 2.969 1.785 4.137 0.137 13 0 "[ . 1 . 2]" 1
113 1 35 SER H 1 38 LYS HE2 5.500 . 5.500 4.271 1.978 5.531 0.031 8 0 "[ . 1 . 2]" 1
114 1 35 SER H 1 38 LYS HE3 5.500 . 5.500 4.079 1.776 5.443 . 0 0 "[ . 1 . 2]" 1
115 1 35 SER H 1 38 LYS QG 3.970 . 3.970 3.196 1.872 4.013 0.043 4 0 "[ . 1 . 2]" 1
116 1 35 SER H 1 39 LEU H 4.810 . 4.810 4.419 3.371 5.008 0.198 19 0 "[ . 1 . 2]" 1
117 1 35 SER HA 1 36 LEU H 3.390 . 3.390 2.437 2.305 2.666 . 0 0 "[ . 1 . 2]" 1
118 1 35 SER HA 1 37 ARG H 5.500 . 5.500 4.320 3.855 4.665 . 0 0 "[ . 1 . 2]" 1
119 1 35 SER HG 1 36 LEU H 3.260 . 3.260 2.655 1.489 3.309 0.049 6 0 "[ . 1 . 2]" 1
120 1 35 SER HG 1 36 LEU HA 4.950 . 4.950 4.427 3.971 4.864 . 0 0 "[ . 1 . 2]" 1
121 1 36 LEU H 1 36 LEU QB 3.370 . 3.370 2.217 2.125 2.291 . 0 0 "[ . 1 . 2]" 1
122 1 36 LEU H 1 36 LEU QD 4.490 . 4.490 2.827 1.803 3.763 . 0 0 "[ . 1 . 2]" 1
123 1 36 LEU H 1 36 LEU HG 4.520 . 4.520 3.984 2.525 4.525 0.005 6 0 "[ . 1 . 2]" 1
124 1 36 LEU H 1 37 ARG H 3.750 . 3.750 2.620 2.259 3.000 . 0 0 "[ . 1 . 2]" 1
125 1 36 LEU HA 1 36 LEU QD 2.930 . 2.930 2.236 2.092 2.686 . 0 0 "[ . 1 . 2]" 1
126 1 36 LEU HA 1 39 LEU QB 4.130 . 4.130 2.538 2.244 3.160 . 0 0 "[ . 1 . 2]" 1
127 1 36 LEU HA 1 40 GLN H 4.090 . 4.090 3.949 3.219 4.303 0.213 12 0 "[ . 1 . 2]" 1
128 1 36 LEU HA 1 45 ILE MG 4.920 . 4.920 4.806 3.950 5.115 0.195 12 0 "[ . 1 . 2]" 1
129 1 36 LEU QB 1 36 LEU QD 1.800 . 3.600 1.915 1.896 1.936 . 0 0 "[ . 1 . 2]" 1
130 1 36 LEU QB 1 37 ARG HA 5.100 . 5.100 3.962 3.740 4.122 . 0 0 "[ . 1 . 2]" 1
131 1 36 LEU QB 1 45 ILE MD 5.040 . 5.040 4.098 2.673 5.230 0.190 1 0 "[ . 1 . 2]" 1
132 1 36 LEU HB2 1 36 LEU MD1 3.520 . 3.520 2.284 2.249 2.332 . 0 0 "[ . 1 . 2]" 1
133 1 36 LEU HB2 1 36 LEU MD2 3.520 . 3.520 2.515 2.281 3.206 . 0 0 "[ . 1 . 2]" 1
134 1 36 LEU HB2 1 37 ARG H 3.760 . 3.760 3.293 2.767 3.831 0.071 5 0 "[ . 1 . 2]" 1
135 1 36 LEU HB3 1 36 LEU MD1 3.520 . 3.520 3.052 2.472 3.197 . 0 0 "[ . 1 . 2]" 1
136 1 36 LEU HB3 1 36 LEU MD2 3.520 . 3.520 2.313 2.196 2.415 . 0 0 "[ . 1 . 2]" 1
137 1 36 LEU HB3 1 37 ARG H 3.760 . 3.760 3.147 2.365 3.819 0.059 11 0 "[ . 1 . 2]" 1
138 1 36 LEU QD 1 37 ARG H 5.150 . 5.150 3.886 3.203 4.271 . 0 0 "[ . 1 . 2]" 1
139 1 36 LEU HG 1 40 GLN H 5.500 . 5.500 5.143 4.133 5.818 0.318 20 0 "[ . 1 . 2]" 1
140 1 36 LEU HG 1 45 ILE MD 4.370 . 4.370 3.667 2.795 4.475 0.105 4 0 "[ . 1 . 2]" 1
141 1 37 ARG H 1 37 ARG QB 2.780 . 2.780 2.340 2.199 2.429 . 0 0 "[ . 1 . 2]" 1
142 1 37 ARG H 1 37 ARG HD2 5.500 . 5.500 4.470 2.384 5.835 0.335 9 0 "[ . 1 . 2]" 1
143 1 37 ARG H 1 37 ARG HD3 5.500 . 5.500 4.328 2.133 4.952 . 0 0 "[ . 1 . 2]" 1
144 1 37 ARG H 1 37 ARG QG 4.310 . 4.310 2.606 2.167 3.966 . 0 0 "[ . 1 . 2]" 1
145 1 37 ARG HA 1 37 ARG HD2 5.500 . 5.500 4.313 2.279 4.754 . 0 0 "[ . 1 . 2]" 1
146 1 37 ARG HA 1 37 ARG QD 4.800 . 4.800 3.767 2.246 4.157 . 0 0 "[ . 1 . 2]" 1
147 1 37 ARG HA 1 37 ARG HD3 5.500 . 5.500 4.279 2.278 4.722 . 0 0 "[ . 1 . 2]" 1
148 1 37 ARG HA 1 37 ARG HG2 3.690 . 3.690 2.626 2.415 3.555 . 0 0 "[ . 1 . 2]" 1
149 1 37 ARG HA 1 37 ARG HG3 3.690 . 3.690 2.869 2.324 3.718 0.028 8 0 "[ . 1 . 2]" 1
150 1 37 ARG QB 1 38 LYS H 3.230 . 3.230 2.584 2.409 2.818 . 0 0 "[ . 1 . 2]" 1
151 1 37 ARG HE 1 37 ARG QG 3.500 . 3.500 2.557 2.236 3.224 . 0 0 "[ . 1 . 2]" 1
152 1 38 LYS H 1 38 LYS QB 3.020 . 3.020 2.388 2.337 2.539 . 0 0 "[ . 1 . 2]" 1
153 1 38 LYS H 1 38 LYS HE2 5.500 . 5.500 4.825 3.833 5.716 0.216 11 0 "[ . 1 . 2]" 1
154 1 38 LYS H 1 38 LYS HE3 5.500 . 5.500 5.022 4.075 5.669 0.169 17 0 "[ . 1 . 2]" 1
155 1 38 LYS H 1 38 LYS QG 2.850 . 2.850 2.227 1.983 2.416 . 0 0 "[ . 1 . 2]" 1
156 1 38 LYS H 1 39 LEU H 3.130 . 3.130 2.635 2.504 2.886 . 0 0 "[ . 1 . 2]" 1
157 1 38 LYS HA 1 41 ALA H 3.840 . 3.840 3.594 3.187 3.977 0.137 20 0 "[ . 1 . 2]" 1
158 1 38 LYS HA 1 41 ALA MB 3.100 . 3.100 2.563 2.184 3.113 0.013 11 0 "[ . 1 . 2]" 1
159 1 39 LEU H 1 39 LEU QB 2.940 . 2.940 2.277 2.146 2.540 . 0 0 "[ . 1 . 2]" 1
160 1 39 LEU H 1 39 LEU MD1 4.690 . 4.690 2.952 1.972 4.203 . 0 0 "[ . 1 . 2]" 1
161 1 39 LEU H 1 39 LEU MD2 4.690 . 4.690 3.796 2.601 4.360 . 0 0 "[ . 1 . 2]" 1
162 1 39 LEU HA 1 39 LEU QD 3.630 . 3.630 2.183 1.937 2.324 . 0 0 "[ . 1 . 2]" 1
163 1 39 LEU HA 1 42 ASP QB 4.580 . 4.580 2.833 2.287 3.466 . 0 0 "[ . 1 . 2]" 1
164 1 39 LEU HA 1 44 ARG QB 5.080 . 5.080 3.134 2.366 4.510 . 0 0 "[ . 1 . 2]" 1
165 1 39 LEU HA 1 44 ARG QD 5.340 . 5.340 4.260 2.467 5.398 0.058 19 0 "[ . 1 . 2]" 1
166 1 39 LEU HA 1 44 ARG QG 5.250 . 5.250 3.466 2.301 5.079 . 0 0 "[ . 1 . 2]" 1
167 1 39 LEU QB 1 45 ILE MD 4.110 . 4.110 2.897 2.227 3.824 . 0 0 "[ . 1 . 2]" 1
168 1 39 LEU QB 1 45 ILE MG 3.990 . 3.990 2.672 2.097 3.631 . 0 0 "[ . 1 . 2]" 1
169 1 39 LEU QD 1 44 ARG H 4.830 . 4.830 4.465 4.035 4.830 0.000 13 0 "[ . 1 . 2]" 1
170 1 39 LEU QD 1 44 ARG QB 2.750 . 2.750 2.679 2.040 2.931 0.181 4 0 "[ . 1 . 2]" 1
171 1 40 GLN H 1 40 GLN QB 2.980 . 2.980 2.254 2.231 2.429 . 0 0 "[ . 1 . 2]" 1
172 1 40 GLN H 1 40 GLN HG2 4.860 . 4.860 4.390 3.519 4.508 . 0 0 "[ . 1 . 2]" 1
173 1 40 GLN H 1 40 GLN QG 4.110 . 4.110 3.870 2.175 4.026 . 0 0 "[ . 1 . 2]" 1
174 1 40 GLN H 1 40 GLN HG3 4.860 . 4.860 4.351 2.196 4.649 . 0 0 "[ . 1 . 2]" 1
175 1 40 GLN H 1 42 ASP QB 5.340 . 5.340 5.100 4.691 5.372 0.032 1 0 "[ . 1 . 2]" 1
176 1 40 GLN H 1 45 ILE H 5.500 . 5.500 4.646 4.093 5.303 . 0 0 "[ . 1 . 2]" 1
177 1 40 GLN H 1 45 ILE MD 3.760 . 3.760 3.078 2.522 3.620 . 0 0 "[ . 1 . 2]" 1
178 1 40 GLN H 1 45 ILE QG 4.050 . 4.050 3.232 2.622 4.078 0.028 16 0 "[ . 1 . 2]" 1
179 1 40 GLN H 1 45 ILE MG 4.980 . 4.980 4.355 3.756 5.096 0.116 6 0 "[ . 1 . 2]" 1
180 1 40 GLN HA 1 40 GLN HG2 3.890 . 3.890 2.751 2.297 3.115 . 0 0 "[ . 1 . 2]" 1
181 1 40 GLN HA 1 40 GLN HG3 3.890 . 3.890 2.866 2.423 3.566 . 0 0 "[ . 1 . 2]" 1
182 1 40 GLN HA 1 43 GLY H 4.170 . 4.170 3.280 2.880 3.944 . 0 0 "[ . 1 . 2]" 1
183 1 40 GLN HA 1 44 ARG H 4.060 . 4.060 3.789 2.912 4.303 0.243 17 0 "[ . 1 . 2]" 1
184 1 40 GLN QB 1 41 ALA H 3.300 . 3.300 2.615 2.483 2.905 . 0 0 "[ . 1 . 2]" 1
185 1 40 GLN QB 1 41 ALA MB 4.580 . 4.580 3.913 3.718 4.148 . 0 0 "[ . 1 . 2]" 1
186 1 40 GLN QG 1 41 ALA H 5.340 . 5.340 3.923 3.579 4.500 . 0 0 "[ . 1 . 2]" 1
187 1 40 GLN QG 1 45 ILE H 5.340 . 5.340 4.434 3.345 5.393 0.053 2 0 "[ . 1 . 2]" 1
188 1 40 GLN QG 1 45 ILE MD 3.530 . 3.530 3.099 1.967 3.566 0.036 15 0 "[ . 1 . 2]" 1
189 1 40 GLN QG 1 50 ALA MB 5.070 . 5.070 3.892 2.040 5.303 0.233 6 0 "[ . 1 . 2]" 1
190 1 41 ALA H 1 41 ALA MB 2.780 . 2.780 2.153 2.031 2.244 . 0 0 "[ . 1 . 2]" 1
191 1 41 ALA H 1 42 ASP H 3.350 . 3.350 2.607 2.418 2.708 . 0 0 "[ . 1 . 2]" 1
192 1 41 ALA MB 1 42 ASP H 3.350 . 3.350 2.753 2.532 3.069 . 0 0 "[ . 1 . 2]" 1
193 1 41 ALA MB 1 42 ASP HB2 5.500 . 5.500 4.396 3.701 4.838 . 0 0 "[ . 1 . 2]" 1
194 1 41 ALA MB 1 42 ASP QB 4.780 . 4.780 4.167 3.552 4.509 . 0 0 "[ . 1 . 2]" 1
195 1 41 ALA MB 1 42 ASP HB3 5.500 . 5.500 5.178 4.577 5.386 . 0 0 "[ . 1 . 2]" 1
196 1 42 ASP H 1 42 ASP QB 2.880 . 2.880 2.342 2.242 2.460 . 0 0 "[ . 1 . 2]" 1
197 1 42 ASP H 1 43 GLY H 3.360 . 3.360 2.417 2.258 2.596 . 0 0 "[ . 1 . 2]" 1
198 1 42 ASP H 1 44 ARG H 4.480 . 4.480 3.610 3.212 4.016 . 0 0 "[ . 1 . 2]" 1
199 1 42 ASP H 1 44 ARG QB 5.340 . 5.340 4.665 4.194 5.333 . 0 0 "[ . 1 . 2]" 1
200 1 42 ASP H 1 45 ILE QG 5.340 . 5.340 5.269 4.958 5.575 0.235 17 0 "[ . 1 . 2]" 1
201 1 42 ASP QB 1 43 GLY H 3.730 . 3.730 3.230 2.836 3.540 . 0 0 "[ . 1 . 2]" 1
202 1 42 ASP QB 1 44 ARG H 3.610 . 3.610 2.768 2.533 2.995 . 0 0 "[ . 1 . 2]" 1
203 1 42 ASP HB2 1 43 GLY H 4.530 . 4.530 3.484 2.920 4.296 . 0 0 "[ . 1 . 2]" 1
204 1 42 ASP HB2 1 44 ARG H 4.390 . 4.390 3.099 2.731 4.468 0.078 9 0 "[ . 1 . 2]" 1
205 1 42 ASP HB3 1 43 GLY H 4.530 . 4.530 4.013 3.470 4.369 . 0 0 "[ . 1 . 2]" 1
206 1 42 ASP HB3 1 44 ARG H 4.390 . 4.390 3.496 2.555 3.999 . 0 0 "[ . 1 . 2]" 1
207 1 43 GLY H 1 44 ARG H 2.700 . 2.700 2.513 2.347 2.714 0.014 8 0 "[ . 1 . 2]" 1
208 1 43 GLY H 1 44 ARG QB 5.330 . 5.330 4.443 4.135 4.648 . 0 0 "[ . 1 . 2]" 1
209 1 43 GLY H 1 45 ILE H 4.580 . 4.580 4.067 3.780 4.324 . 0 0 "[ . 1 . 2]" 1
210 1 44 ARG H 1 44 ARG QB 3.370 . 3.370 2.343 2.217 2.415 . 0 0 "[ . 1 . 2]" 1
211 1 44 ARG H 1 44 ARG QD 5.340 . 5.340 3.850 1.861 4.413 . 0 0 "[ . 1 . 2]" 1
212 1 44 ARG H 1 44 ARG QG 3.390 . 3.390 2.470 2.211 3.883 0.493 4 0 "[ . 1 . 2]" 1
213 1 44 ARG H 1 45 ILE H 3.040 . 3.040 2.670 2.557 2.719 . 0 0 "[ . 1 . 2]" 1
214 1 44 ARG H 1 45 ILE QG 4.240 . 4.240 3.951 3.639 4.315 0.075 12 0 "[ . 1 . 2]" 1
215 1 44 ARG HA 1 44 ARG QG 3.590 . 3.590 2.444 2.244 2.786 . 0 0 "[ . 1 . 2]" 1
216 1 45 ILE H 1 45 ILE MD 4.490 . 4.490 3.771 3.553 4.004 . 0 0 "[ . 1 . 2]" 1
217 1 45 ILE H 1 45 ILE QG 3.400 . 3.400 2.052 1.795 2.306 . 0 0 "[ . 1 . 2]" 1
218 1 45 ILE H 1 45 ILE MG 3.700 . 3.700 2.707 2.166 3.013 . 0 0 "[ . 1 . 2]" 1
219 1 45 ILE H 1 46 THR H 5.500 . 5.500 4.508 4.347 4.633 . 0 0 "[ . 1 . 2]" 1
220 1 45 ILE HB 1 46 THR H 2.900 . 2.900 2.536 2.006 3.019 0.119 15 0 "[ . 1 . 2]" 1
221 1 45 ILE MG 1 46 THR HA 5.500 . 5.500 5.592 5.516 5.628 0.128 8 0 "[ . 1 . 2]" 1
222 1 46 THR H 1 46 THR MG 3.680 . 3.680 2.164 1.679 2.721 . 0 0 "[ . 1 . 2]" 1
223 1 46 THR H 1 49 GLN H 5.240 . 5.240 4.866 3.714 5.413 0.173 8 0 "[ . 1 . 2]" 1
224 1 46 THR HA 1 47 GLU H 2.980 . 2.980 2.236 2.120 2.419 . 0 0 "[ . 1 . 2]" 1
225 1 46 THR HA 1 48 GLU H 4.270 . 4.270 3.975 3.506 4.316 0.046 1 0 "[ . 1 . 2]" 1
226 1 46 THR HA 1 49 GLN H 5.060 . 5.060 4.747 4.447 5.074 0.014 10 0 "[ . 1 . 2]" 1
227 1 46 THR HG1 1 46 THR MG 3.220 . 3.220 2.682 1.948 3.034 . 0 0 "[ . 1 . 2]" 1
228 1 46 THR HG1 1 47 GLU H 4.660 . 4.660 3.659 1.944 4.666 0.006 11 0 "[ . 1 . 2]" 1
229 1 46 THR HG1 1 48 GLU H 3.790 . 3.790 3.091 1.634 3.813 0.023 13 0 "[ . 1 . 2]" 1
230 1 46 THR HG1 1 49 GLN H 4.300 . 4.300 2.526 1.482 4.311 0.011 5 0 "[ . 1 . 2]" 1
231 1 46 THR MG 1 48 GLU H 4.490 . 4.490 4.035 3.084 4.536 0.046 20 0 "[ . 1 . 2]" 1
232 1 46 THR MG 1 49 GLN H 3.990 . 3.990 3.256 1.769 4.157 0.167 13 0 "[ . 1 . 2]" 1
233 1 47 GLU H 1 47 GLU QB 3.580 . 3.580 2.388 2.249 2.646 . 0 0 "[ . 1 . 2]" 1
234 1 47 GLU H 1 48 GLU H 3.250 . 3.250 2.409 2.107 2.677 . 0 0 "[ . 1 . 2]" 1
235 1 47 GLU H 1 49 GLN H 5.500 . 5.500 4.199 3.852 4.492 . 0 0 "[ . 1 . 2]" 1
236 1 48 GLU H 1 48 GLU QB 2.620 . 2.620 2.365 2.218 2.511 . 0 0 "[ . 1 . 2]" 1
237 1 48 GLU H 1 48 GLU HG2 4.260 . 4.260 3.354 2.012 4.428 0.168 5 0 "[ . 1 . 2]" 1
238 1 48 GLU H 1 48 GLU HG3 4.260 . 4.260 2.972 2.232 4.380 0.120 2 0 "[ . 1 . 2]" 1
239 1 48 GLU H 1 49 GLN H 3.260 . 3.260 2.736 2.579 2.807 . 0 0 "[ . 1 . 2]" 1
240 1 48 GLU H 1 50 ALA MB 5.500 . 5.500 4.834 4.418 5.106 . 0 0 "[ . 1 . 2]" 1
241 1 48 GLU HA 1 48 GLU QG 3.580 . 3.580 2.563 2.262 3.406 . 0 0 "[ . 1 . 2]" 1
242 1 49 GLN H 1 49 GLN HB2 3.460 . 3.460 2.632 2.166 3.589 0.129 15 0 "[ . 1 . 2]" 1
243 1 49 GLN H 1 49 GLN QB 2.950 . 2.950 2.292 2.145 2.418 . 0 0 "[ . 1 . 2]" 1
244 1 49 GLN H 1 49 GLN HB3 3.460 . 3.460 2.791 2.337 3.569 0.109 13 0 "[ . 1 . 2]" 1
245 1 49 GLN H 1 49 GLN QG 4.500 . 4.500 3.373 2.137 4.065 . 0 0 "[ . 1 . 2]" 1
246 1 49 GLN H 1 50 ALA H 3.220 . 3.220 2.628 2.274 2.776 . 0 0 "[ . 1 . 2]" 1
247 1 49 GLN H 1 50 ALA MB 4.360 . 4.360 4.238 3.989 4.364 0.004 9 0 "[ . 1 . 2]" 1
248 1 49 GLN HA 1 49 GLN QG 3.490 . 3.490 2.547 2.281 3.396 . 0 0 "[ . 1 . 2]" 1
249 1 49 GLN HA 1 52 ALA H 3.960 . 3.960 3.464 3.105 3.887 . 0 0 "[ . 1 . 2]" 1
250 1 49 GLN QB 1 50 ALA H 3.370 . 3.370 2.721 2.503 3.566 0.196 15 0 "[ . 1 . 2]" 1
251 1 49 GLN QG 1 51 LYS H 5.340 . 5.340 5.235 4.178 5.611 0.271 13 0 "[ . 1 . 2]" 1
252 1 49 GLN QG 1 52 ALA H 5.340 . 5.340 4.954 4.519 5.423 0.083 11 0 "[ . 1 . 2]" 1
253 1 50 ALA H 1 50 ALA MB 2.800 . 2.800 2.120 2.026 2.242 . 0 0 "[ . 1 . 2]" 1
254 1 50 ALA HA 1 53 TYR QB 3.980 . 3.980 3.356 2.572 4.041 0.061 1 0 "[ . 1 . 2]" 1
255 1 50 ALA MB 1 51 LYS H 3.320 . 3.320 2.608 2.368 2.990 . 0 0 "[ . 1 . 2]" 1
256 1 51 LYS H 1 51 LYS HB2 2.900 . 2.900 2.345 2.134 2.551 . 0 0 "[ . 1 . 2]" 1
257 1 51 LYS H 1 51 LYS QD 3.470 . 3.470 2.838 1.738 3.629 0.159 8 0 "[ . 1 . 2]" 1
258 1 51 LYS H 1 51 LYS HE2 5.500 . 5.500 4.906 4.008 5.608 0.108 14 0 "[ . 1 . 2]" 1
259 1 51 LYS H 1 51 LYS HE3 5.500 . 5.500 4.914 4.216 5.593 0.093 16 0 "[ . 1 . 2]" 1
260 1 51 LYS H 1 51 LYS QG 3.620 . 3.620 2.860 1.956 3.680 0.060 20 0 "[ . 1 . 2]" 1
261 1 51 LYS H 1 52 ALA H 3.040 . 3.040 2.605 2.277 2.812 . 0 0 "[ . 1 . 2]" 1
262 1 51 LYS H 1 53 TYR H 4.430 . 4.430 4.290 3.952 4.485 0.055 14 0 "[ . 1 . 2]" 1
263 1 51 LYS HA 1 51 LYS HD2 3.590 . 3.590 2.591 2.271 2.994 . 0 0 "[ . 1 . 2]" 1
264 1 51 LYS HA 1 51 LYS QD 2.910 . 2.910 2.231 2.131 2.612 . 0 0 "[ . 1 . 2]" 1
265 1 51 LYS HA 1 51 LYS HD3 3.590 . 3.590 2.791 2.195 3.678 0.088 17 0 "[ . 1 . 2]" 1
266 1 51 LYS HA 1 51 LYS HG2 4.110 . 4.110 3.270 2.806 3.635 . 0 0 "[ . 1 . 2]" 1
267 1 51 LYS HA 1 51 LYS QG 3.430 . 3.430 2.605 2.274 3.004 . 0 0 "[ . 1 . 2]" 1
268 1 51 LYS HA 1 51 LYS HG3 4.110 . 4.110 3.065 2.302 3.789 . 0 0 "[ . 1 . 2]" 1
269 1 51 LYS HB2 1 52 ALA H 3.100 . 3.100 2.851 2.527 3.130 0.030 15 0 "[ . 1 . 2]" 1
270 1 51 LYS QG 1 52 ALA H 5.200 . 5.200 4.300 3.956 4.716 . 0 0 "[ . 1 . 2]" 1
271 1 52 ALA H 1 52 ALA MB 2.920 . 2.920 2.130 2.025 2.237 . 0 0 "[ . 1 . 2]" 1
272 1 52 ALA H 1 53 TYR H 3.470 . 3.470 2.772 2.643 3.020 . 0 0 "[ . 1 . 2]" 1
273 1 52 ALA MB 1 53 TYR H 3.430 . 3.430 2.615 2.453 3.083 . 0 0 "[ . 1 . 2]" 1
274 1 52 ALA MB 1 54 LYS H 4.830 . 4.830 4.571 4.124 4.674 . 0 0 "[ . 1 . 2]" 1
275 1 53 TYR H 1 53 TYR QB 3.120 . 3.120 2.246 2.213 2.262 . 0 0 "[ . 1 . 2]" 1
276 1 53 TYR H 1 53 TYR HD1 5.320 . 5.320 4.678 4.590 4.999 . 0 0 "[ . 1 . 2]" 1
277 1 53 TYR H 1 53 TYR HD2 5.500 . 5.500 4.588 2.355 4.779 . 0 0 "[ . 1 . 2]" 1
278 1 53 TYR H 1 54 LYS H 3.700 . 3.700 2.729 2.557 2.848 . 0 0 "[ . 1 . 2]" 1
279 1 53 TYR H 1 54 LYS QB 5.240 . 5.240 4.500 4.319 4.791 . 0 0 "[ . 1 . 2]" 1
280 1 53 TYR HA 1 53 TYR HD1 4.240 . 4.240 2.728 2.635 4.020 . 0 0 "[ . 1 . 2]" 1
281 1 53 TYR QB 1 54 LYS H 3.410 . 3.410 2.523 2.374 3.600 0.190 1 0 "[ . 1 . 2]" 1
282 1 53 TYR HD2 1 54 LYS H 4.170 . 4.170 3.355 3.132 3.722 . 0 0 "[ . 1 . 2]" 1
283 1 54 LYS H 1 54 LYS QB 2.890 . 2.890 2.263 2.175 2.391 . 0 0 "[ . 1 . 2]" 1
284 1 54 LYS H 1 54 LYS HG2 4.860 . 4.860 4.132 2.661 4.647 . 0 0 "[ . 1 . 2]" 1
285 1 54 LYS H 1 54 LYS QG 4.170 . 4.170 3.497 2.206 4.045 . 0 0 "[ . 1 . 2]" 1
286 1 54 LYS H 1 54 LYS HG3 4.860 . 4.860 3.903 2.232 4.449 . 0 0 "[ . 1 . 2]" 1
287 1 54 LYS HA 1 54 LYS QG 3.650 . 3.650 2.398 2.273 2.650 . 0 0 "[ . 1 . 2]" 1
288 1 54 LYS HA 1 57 ASN H 4.920 . 4.920 3.537 3.255 3.771 . 0 0 "[ . 1 . 2]" 1
289 1 54 LYS HA 1 57 ASN QB 4.850 . 4.850 3.240 2.821 4.205 . 0 0 "[ . 1 . 2]" 1
290 1 54 LYS QD 1 55 GLU H 5.340 . 5.340 4.733 4.249 5.362 0.022 8 0 "[ . 1 . 2]" 1
291 1 54 LYS QG 1 55 GLU H 4.820 . 4.820 3.853 3.458 4.426 . 0 0 "[ . 1 . 2]" 1
292 1 54 LYS QG 1 57 ASN H 5.340 . 5.340 4.820 3.971 5.532 0.192 7 0 "[ . 1 . 2]" 1
293 1 55 GLU H 1 55 GLU QB 2.960 . 2.960 2.301 2.223 2.542 . 0 0 "[ . 1 . 2]" 1
294 1 55 GLU H 1 55 GLU QG 4.490 . 4.490 3.189 1.935 4.030 . 0 0 "[ . 1 . 2]" 1
295 1 55 GLU H 1 56 TYR QB 5.200 . 5.200 4.465 4.235 4.614 . 0 0 "[ . 1 . 2]" 1
296 1 55 GLU H 1 58 ASP H 5.500 . 5.500 4.904 4.633 5.419 . 0 0 "[ . 1 . 2]" 1
297 1 55 GLU H 1 58 ASP QB 5.340 . 5.340 4.875 4.428 5.367 0.027 3 0 "[ . 1 . 2]" 1
298 1 55 GLU HA 1 55 GLU QG 3.020 . 3.020 2.460 2.317 3.279 0.259 4 0 "[ . 1 . 2]" 1
299 1 55 GLU HA 1 58 ASP H 3.630 . 3.630 3.345 3.200 3.499 . 0 0 "[ . 1 . 2]" 1
300 1 55 GLU HA 1 58 ASP HB2 4.050 . 4.050 3.056 2.345 3.951 . 0 0 "[ . 1 . 2]" 1
301 1 55 GLU HA 1 58 ASP QB 3.540 . 3.540 2.578 2.276 2.991 . 0 0 "[ . 1 . 2]" 1
302 1 55 GLU HA 1 58 ASP HB3 4.050 . 4.050 3.018 2.359 4.079 0.029 13 0 "[ . 1 . 2]" 1
303 1 55 GLU QB 1 56 TYR H 3.400 . 3.400 2.759 2.544 3.550 0.150 4 0 "[ . 1 . 2]" 1
304 1 55 GLU QB 1 58 ASP H 5.340 . 5.340 4.855 4.588 5.074 . 0 0 "[ . 1 . 2]" 1
305 1 55 GLU QG 1 56 TYR H 5.340 . 5.340 3.855 2.265 4.277 . 0 0 "[ . 1 . 2]" 1
306 1 55 GLU QG 1 58 ASP H 5.340 . 5.340 4.846 3.889 5.466 0.126 2 0 "[ . 1 . 2]" 1
307 1 56 TYR H 1 56 TYR HB2 3.520 . 3.520 2.533 2.185 2.614 . 0 0 "[ . 1 . 2]" 1
308 1 56 TYR H 1 56 TYR QB 2.820 . 2.820 2.258 2.164 2.282 . 0 0 "[ . 1 . 2]" 1
309 1 56 TYR H 1 56 TYR HB3 3.520 . 3.520 2.657 2.446 3.559 0.039 14 0 "[ . 1 . 2]" 1
310 1 56 TYR H 1 56 TYR HD1 5.330 . 5.330 4.347 2.168 4.733 . 0 0 "[ . 1 . 2]" 1
311 1 56 TYR H 1 56 TYR HD2 5.500 . 5.500 4.727 4.620 5.102 . 0 0 "[ . 1 . 2]" 1
312 1 56 TYR H 1 57 ASN H 3.580 . 3.580 2.744 2.578 2.884 . 0 0 "[ . 1 . 2]" 1
313 1 56 TYR H 1 57 ASN HA 5.500 . 5.500 5.347 5.236 5.442 . 0 0 "[ . 1 . 2]" 1
314 1 56 TYR H 1 57 ASN QB 5.060 . 5.060 4.568 4.328 5.014 . 0 0 "[ . 1 . 2]" 1
315 1 56 TYR H 1 58 ASP H 4.580 . 4.580 4.083 3.962 4.251 . 0 0 "[ . 1 . 2]" 1
316 1 56 TYR QB 1 57 ASN H 3.440 . 3.440 2.456 2.317 2.708 . 0 0 "[ . 1 . 2]" 1
317 1 56 TYR QB 1 58 ASP H 5.340 . 5.340 4.632 4.421 4.741 . 0 0 "[ . 1 . 2]" 1
318 1 56 TYR HB2 1 57 ASN H 4.030 . 4.030 3.666 2.668 3.880 . 0 0 "[ . 1 . 2]" 1
319 1 56 TYR HB3 1 57 ASN H 4.030 . 4.030 2.593 2.339 3.432 . 0 0 "[ . 1 . 2]" 1
320 1 57 ASN H 1 57 ASN QB 3.040 . 3.040 2.296 2.225 2.442 . 0 0 "[ . 1 . 2]" 1
321 1 57 ASN H 1 58 ASP H 3.480 . 3.480 2.680 2.601 2.793 . 0 0 "[ . 1 . 2]" 1
322 1 57 ASN QB 1 58 ASP H 3.390 . 3.390 2.655 2.441 3.602 0.212 13 0 "[ . 1 . 2]" 1
323 1 58 ASP H 1 58 ASP QB 3.010 . 3.010 2.261 2.191 2.348 . 0 0 "[ . 1 . 2]" 1
324 1 58 ASP H 1 59 LYS H 3.700 . 3.700 2.740 2.643 2.901 . 0 0 "[ . 1 . 2]" 1
325 1 58 ASP H 1 59 LYS QB 5.030 . 5.030 4.585 4.375 4.918 . 0 0 "[ . 1 . 2]" 1
326 1 59 LYS H 1 59 LYS QB 2.960 . 2.960 2.307 2.201 2.402 . 0 0 "[ . 1 . 2]" 1
327 1 59 LYS H 1 59 LYS HD2 5.500 . 5.500 4.731 3.963 5.849 0.349 10 0 "[ . 1 . 2]" 1
328 1 59 LYS H 1 59 LYS HD3 5.500 . 5.500 4.653 4.143 4.954 . 0 0 "[ . 1 . 2]" 1
329 1 59 LYS H 1 59 LYS QG 4.370 . 4.370 3.126 2.250 4.039 . 0 0 "[ . 1 . 2]" 1
330 1 59 LYS HA 1 59 LYS QG 3.470 . 3.470 2.491 2.302 3.355 . 0 0 "[ . 1 . 2]" 1
331 1 59 LYS QB 1 60 ASN H 3.950 . 3.950 2.647 2.389 3.672 . 0 0 "[ . 1 . 2]" 1
332 1 59 LYS HB2 1 60 ASN H 4.560 . 4.560 3.380 2.642 4.148 . 0 0 "[ . 1 . 2]" 1
333 1 59 LYS HB2 1 61 GLY H 5.500 . 5.500 5.190 4.684 5.636 0.136 1 0 "[ . 1 . 2]" 1
334 1 59 LYS HB3 1 60 ASN H 4.560 . 4.560 3.125 2.416 4.168 . 0 0 "[ . 1 . 2]" 1
335 1 59 LYS HB3 1 61 GLY H 5.500 . 5.500 4.940 4.450 5.508 0.008 20 0 "[ . 1 . 2]" 1
336 1 60 ASN H 1 60 ASN QB 3.460 . 3.460 2.347 2.212 2.715 . 0 0 "[ . 1 . 2]" 1
337 1 60 ASN H 1 61 GLY H 4.310 . 4.310 2.513 2.125 2.670 . 0 0 "[ . 1 . 2]" 1
338 1 60 ASN H 1 61 GLY QA 5.340 . 5.340 4.374 3.982 4.616 . 0 0 "[ . 1 . 2]" 1
339 1 60 ASN QB 1 61 GLY H 4.430 . 4.430 3.145 2.635 3.908 . 0 0 "[ . 1 . 2]" 1
340 1 61 GLY H 1 62 GLY H 4.780 . 4.780 3.364 2.003 4.595 . 0 0 "[ . 1 . 2]" 1
341 1 62 GLY H 1 63 ALA H 2.960 . 2.960 2.537 2.154 2.730 . 0 0 "[ . 1 . 2]" 1
342 1 62 GLY H 1 63 ALA HA 5.440 . 5.440 4.990 4.479 5.319 . 0 0 "[ . 1 . 2]" 1
343 1 62 GLY H 1 63 ALA MB 5.500 . 5.500 4.121 3.682 4.472 . 0 0 "[ . 1 . 2]" 1
344 1 63 ALA H 1 63 ALA MB 3.580 . 3.580 2.153 2.034 2.379 . 0 0 "[ . 1 . 2]" 1
345 1 63 ALA MB 1 64 ASN H 4.850 . 4.850 2.591 1.870 3.366 . 0 0 "[ . 1 . 2]" 1
346 1 64 ASN H 1 65 ARG H 4.910 . 4.910 3.708 2.566 4.612 . 0 0 "[ . 1 . 2]" 1
347 1 64 ASN QB 1 65 ARG H 4.280 . 4.280 3.079 1.731 4.015 . 0 0 "[ . 1 . 2]" 1
348 1 64 ASN HB2 1 65 ARG H 5.050 . 5.050 3.685 1.968 4.641 . 0 0 "[ . 1 . 2]" 1
349 1 64 ASN HB3 1 65 ARG H 5.050 . 5.050 3.546 1.919 4.670 . 0 0 "[ . 1 . 2]" 1
350 1 65 ARG H 1 65 ARG HB2 4.040 . 4.040 2.986 2.272 4.046 0.006 6 0 "[ . 1 . 2]" 1
351 1 65 ARG H 1 65 ARG QB 3.340 . 3.340 2.631 2.244 3.464 0.124 9 0 "[ . 1 . 2]" 1
352 1 65 ARG H 1 65 ARG HB3 4.040 . 4.040 3.390 2.296 4.066 0.026 13 0 "[ . 1 . 2]" 1
353 1 65 ARG H 1 65 ARG HD2 5.500 . 5.500 4.653 3.347 5.380 . 0 0 "[ . 1 . 2]" 1
354 1 65 ARG H 1 65 ARG HD3 5.500 . 5.500 4.691 2.946 5.324 . 0 0 "[ . 1 . 2]" 1
355 1 65 ARG H 1 65 ARG QG 4.440 . 4.440 2.734 2.169 4.141 . 0 0 "[ . 1 . 2]" 1
356 1 65 ARG HA 1 65 ARG QG 3.690 . 3.690 2.643 2.271 3.312 . 0 0 "[ . 1 . 2]" 1
357 1 65 ARG HA 1 66 LYS H 3.460 . 3.460 2.699 2.150 3.574 0.114 7 0 "[ . 1 . 2]" 1
358 1 65 ARG QB 1 65 ARG HE 3.740 . 3.740 2.856 2.135 3.924 0.184 15 0 "[ . 1 . 2]" 1
359 1 65 ARG HB2 1 65 ARG HE 4.380 . 4.380 3.284 2.154 4.423 0.043 17 0 "[ . 1 . 2]" 1
360 1 65 ARG HB3 1 65 ARG HE 4.380 . 4.380 3.542 2.221 4.548 0.168 16 0 "[ . 1 . 2]" 1
361 1 66 LYS H 1 66 LYS HE2 5.500 . 5.500 4.920 3.890 5.722 0.222 4 0 "[ . 1 . 2]" 1
362 1 66 LYS H 1 66 LYS HE3 5.500 . 5.500 5.058 4.123 5.675 0.175 18 0 "[ . 1 . 2]" 1
363 1 66 LYS H 1 66 LYS QG 3.240 . 3.240 2.252 1.757 2.726 . 0 0 "[ . 1 . 2]" 1
364 1 66 LYS H 1 67 VAL QG 4.990 . 4.990 4.209 2.749 5.167 0.177 12 0 "[ . 1 . 2]" 1
365 1 66 LYS HA 1 66 LYS HD2 5.500 . 5.500 4.486 2.946 5.502 0.002 20 0 "[ . 1 . 2]" 1
366 1 66 LYS HA 1 66 LYS HD3 5.500 . 5.500 4.324 2.271 4.787 . 0 0 "[ . 1 . 2]" 1
367 1 67 VAL H 1 67 VAL HB 3.980 . 3.980 3.153 2.381 3.956 . 0 0 "[ . 1 . 2]" 1
368 1 67 VAL H 1 67 VAL QG 3.460 . 3.460 2.228 1.781 2.719 . 0 0 "[ . 1 . 2]" 1
369 1 67 VAL H 1 68 ASN H 4.600 . 4.600 3.560 2.382 4.487 . 0 0 "[ . 1 . 2]" 1
370 1 67 VAL HA 1 68 ASN H 3.550 . 3.550 2.778 2.138 3.573 0.023 20 0 "[ . 1 . 2]" 1
371 1 67 VAL HB 1 68 ASN H 4.620 . 4.620 3.398 2.244 4.321 . 0 0 "[ . 1 . 2]" 1
372 1 67 VAL QG 1 68 ASN H 4.040 . 4.040 2.864 1.749 3.749 . 0 0 "[ . 1 . 2]" 1
373 1 67 VAL MG1 1 68 ASN H 4.940 . 4.940 3.338 1.753 4.312 . 0 0 "[ . 1 . 2]" 1
374 1 67 VAL MG2 1 68 ASN H 4.940 . 4.940 3.594 2.191 4.286 . 0 0 "[ . 1 . 2]" 1
375 1 68 ASN H 1 68 ASN HB2 3.700 . 3.700 2.931 2.354 3.872 0.172 10 0 "[ . 1 . 2]" 1
376 1 68 ASN H 1 68 ASN QB 3.080 . 3.080 2.544 2.222 3.300 0.220 14 0 "[ . 1 . 2]" 1
377 1 68 ASN H 1 68 ASN HB3 3.700 . 3.700 3.187 2.472 3.972 0.272 14 0 "[ . 1 . 2]" 1
378 1 68 ASN QB 1 69 ASP H 3.600 . 3.600 2.956 1.868 3.869 0.269 5 0 "[ . 1 . 2]" 1
379 1 69 ASP H 1 69 ASP HB2 3.780 . 3.780 3.076 2.588 3.677 . 0 0 "[ . 1 . 2]" 1
380 1 69 ASP H 1 69 ASP QB 2.910 . 2.910 2.593 2.266 3.072 0.162 14 0 "[ . 1 . 2]" 1
381 1 69 ASP H 1 69 ASP HB3 3.780 . 3.780 2.961 2.359 3.943 0.163 14 0 "[ . 1 . 2]" 1
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