NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
373510 |
1du2   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1du2
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 482
_Distance_constraint_stats_list.Viol_count 1603
_Distance_constraint_stats_list.Viol_total 3025.005
_Distance_constraint_stats_list.Viol_max 0.502
_Distance_constraint_stats_list.Viol_rms 0.0468
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0157
_Distance_constraint_stats_list.Viol_average_violations_only 0.0944
_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 2 LEU 0.242 0.110 19 0 "[ . 1 . 2]"
1 4 ASN 0.252 0.106 11 0 "[ . 1 . 2]"
1 5 LEU 0.062 0.048 14 0 "[ . 1 . 2]"
1 6 ALA 0.010 0.010 20 0 "[ . 1 . 2]"
1 7 LYS 2.785 0.169 6 0 "[ . 1 . 2]"
1 8 LEU 1.589 0.272 14 0 "[ . 1 . 2]"
1 9 ASP 1.542 0.245 14 0 "[ . 1 . 2]"
1 10 GLN 1.054 0.140 11 0 "[ . 1 . 2]"
1 11 THR 6.934 0.148 11 0 "[ . 1 . 2]"
1 12 GLU 4.682 0.194 5 0 "[ . 1 . 2]"
1 13 MET 5.892 0.264 3 0 "[ . 1 . 2]"
1 14 ASP 9.003 0.194 5 0 "[ . 1 . 2]"
1 15 LYS 20.165 0.268 3 0 "[ . 1 . 2]"
1 16 VAL 2.720 0.136 12 0 "[ . 1 . 2]"
1 17 ASN 7.307 0.215 14 0 "[ . 1 . 2]"
1 18 VAL 6.276 0.215 14 0 "[ . 1 . 2]"
1 19 ASP 0.221 0.080 10 0 "[ . 1 . 2]"
1 20 LEU 0.998 0.122 19 0 "[ . 1 . 2]"
1 21 ALA 0.998 0.122 19 0 "[ . 1 . 2]"
1 24 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 VAL 5.145 0.502 10 1 "[ . + . 2]"
1 26 ALA 0.374 0.153 20 0 "[ . 1 . 2]"
1 28 LYS 0.121 0.109 8 0 "[ . 1 . 2]"
1 29 GLU 11.218 0.402 20 0 "[ . 1 . 2]"
1 30 ARG 3.784 0.475 19 0 "[ . 1 . 2]"
1 31 TYR 4.175 0.475 19 0 "[ . 1 . 2]"
1 32 ASN 8.240 0.402 20 0 "[ . 1 . 2]"
1 33 MET 2.540 0.265 19 0 "[ . 1 . 2]"
1 34 PRO 4.284 0.243 19 0 "[ . 1 . 2]"
1 35 VAL 11.307 0.352 9 0 "[ . 1 . 2]"
1 36 ILE 8.961 0.353 17 0 "[ . 1 . 2]"
1 37 ALA 1.912 0.124 10 0 "[ . 1 . 2]"
1 38 GLU 3.607 0.200 19 0 "[ . 1 . 2]"
1 39 ALA 3.266 0.206 13 0 "[ . 1 . 2]"
1 40 VAL 7.606 0.502 10 1 "[ . + . 2]"
1 41 GLU 5.602 0.203 19 0 "[ . 1 . 2]"
1 42 ARG 3.838 0.142 15 0 "[ . 1 . 2]"
1 43 GLU 4.216 0.229 15 0 "[ . 1 . 2]"
1 44 GLN 8.119 0.212 18 0 "[ . 1 . 2]"
1 45 PRO 2.181 0.310 20 0 "[ . 1 . 2]"
1 46 GLU 5.388 0.379 11 0 "[ . 1 . 2]"
1 47 HIS 6.112 0.190 19 0 "[ . 1 . 2]"
1 48 LEU 6.842 0.310 20 0 "[ . 1 . 2]"
1 49 ARG 15.116 0.401 11 0 "[ . 1 . 2]"
1 50 SER 7.056 0.254 11 0 "[ . 1 . 2]"
1 51 TRP 14.568 0.352 15 0 "[ . 1 . 2]"
1 52 PHE 2.682 0.122 18 0 "[ . 1 . 2]"
1 53 ARG 3.845 0.134 17 0 "[ . 1 . 2]"
1 54 GLU 3.729 0.352 15 0 "[ . 1 . 2]"
1 57 ILE 0.340 0.080 10 0 "[ . 1 . 2]"
1 62 ALA 0.030 0.010 15 0 "[ . 1 . 2]"
1 63 SER 0.080 0.017 6 0 "[ . 1 . 2]"
1 64 VAL 2.083 0.223 1 0 "[ . 1 . 2]"
1 65 ASN 2.032 0.223 1 0 "[ . 1 . 2]"
1 66 LEU 0.053 0.026 10 0 "[ . 1 . 2]"
1 67 SER 0.053 0.026 10 0 "[ . 1 . 2]"
1 68 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 69 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 70 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 71 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 74 LYS 2.333 0.230 3 0 "[ . 1 . 2]"
1 75 LEU 0.977 0.173 11 0 "[ . 1 . 2]"
1 76 LYS 0.006 0.006 9 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 2 LEU H 1 2 LEU HA . . 2.830 2.708 2.212 2.940 0.110 19 0 "[ . 1 . 2]" 1
2 1 4 ASN H 1 4 ASN HA . . 2.770 2.689 2.167 2.876 0.106 11 0 "[ . 1 . 2]" 1
3 1 4 ASN HA 1 5 LEU H . . 2.400 2.354 2.260 2.448 0.048 14 0 "[ . 1 . 2]" 1
4 1 6 ALA H 1 7 LYS H . . 3.500 3.143 2.173 3.510 0.010 20 0 "[ . 1 . 2]" 1
5 1 7 LYS H 1 7 LYS HA . . 2.770 2.849 2.777 2.939 0.169 6 0 "[ . 1 . 2]" 1
6 1 7 LYS H 1 7 LYS HB2 . . 3.420 3.018 2.053 3.548 0.128 18 0 "[ . 1 . 2]" 1
7 1 7 LYS H 1 7 LYS HB3 . . 3.420 3.037 2.190 3.486 0.066 6 0 "[ . 1 . 2]" 1
8 1 7 LYS H 1 8 LEU H . . 2.400 2.388 2.147 2.453 0.053 12 0 "[ . 1 . 2]" 1
9 1 7 LYS QB 1 8 LEU H . . 4.770 2.878 2.277 3.703 . 0 0 "[ . 1 . 2]" 1
10 1 8 LEU H 1 8 LEU HA . . 2.520 2.321 2.206 2.792 0.272 14 0 "[ . 1 . 2]" 1
11 1 8 LEU HA 1 9 ASP H . . 2.590 2.401 2.190 2.678 0.088 11 0 "[ . 1 . 2]" 1
12 1 8 LEU QB 1 9 ASP H . . 4.800 3.969 3.564 4.092 . 0 0 "[ . 1 . 2]" 1
13 1 8 LEU QD 1 9 ASP H . . 7.630 4.005 3.267 4.593 . 0 0 "[ . 1 . 2]" 1
14 1 9 ASP H 1 10 GLN H . . 3.330 2.425 2.021 2.972 . 0 0 "[ . 1 . 2]" 1
15 1 9 ASP H 1 10 GLN QB . . 5.380 3.758 3.122 4.922 . 0 0 "[ . 1 . 2]" 1
16 1 9 ASP HA 1 10 GLN H . . 2.800 2.775 2.596 2.940 0.140 11 0 "[ . 1 . 2]" 1
17 1 9 ASP HA 1 11 THR H . . 4.480 3.359 2.912 4.429 . 0 0 "[ . 1 . 2]" 1
18 1 9 ASP QB 1 11 THR H . . 5.540 4.309 2.973 4.901 . 0 0 "[ . 1 . 2]" 1
19 1 9 ASP QB 1 12 GLU H . . 5.730 4.464 3.230 5.168 . 0 0 "[ . 1 . 2]" 1
20 1 10 GLN H 1 10 GLN QB . . 3.900 2.545 2.230 3.093 . 0 0 "[ . 1 . 2]" 1
21 1 10 GLN H 1 11 THR H . . 3.390 2.313 1.907 3.449 0.059 12 0 "[ . 1 . 2]" 1
22 1 10 GLN H 1 12 GLU H . . 4.600 4.346 3.644 4.644 0.044 3 0 "[ . 1 . 2]" 1
23 1 10 GLN HA 1 13 MET H . . 3.340 3.279 3.034 3.449 0.109 17 0 "[ . 1 . 2]" 1
24 1 10 GLN QB 1 11 THR H . . 4.380 3.506 2.430 3.983 . 0 0 "[ . 1 . 2]" 1
25 1 10 GLN QG 1 11 THR H . . 6.290 3.877 2.198 4.624 . 0 0 "[ . 1 . 2]" 1
26 1 10 GLN QG 1 14 ASP H . . 6.070 4.769 4.047 5.446 . 0 0 "[ . 1 . 2]" 1
27 1 11 THR H 1 11 THR HA . . 2.830 2.834 2.765 2.946 0.116 11 0 "[ . 1 . 2]" 1
28 1 11 THR H 1 11 THR HB . . 2.800 2.323 2.158 2.693 . 0 0 "[ . 1 . 2]" 1
29 1 11 THR H 1 11 THR MG . . 4.790 3.656 3.600 3.718 . 0 0 "[ . 1 . 2]" 1
30 1 11 THR H 1 12 GLU H . . 2.740 2.636 2.055 2.781 0.041 15 0 "[ . 1 . 2]" 1
31 1 11 THR HA 1 11 THR HB . . 2.960 3.052 3.042 3.066 0.106 13 0 "[ . 1 . 2]" 1
32 1 11 THR HA 1 11 THR MG . . 3.430 2.456 2.103 2.614 . 0 0 "[ . 1 . 2]" 1
33 1 11 THR HA 1 12 GLU H . . 3.500 3.593 3.502 3.634 0.134 15 0 "[ . 1 . 2]" 1
34 1 11 THR HA 1 14 ASP H . . 3.420 3.467 3.349 3.568 0.148 11 0 "[ . 1 . 2]" 1
35 1 11 THR HA 1 14 ASP HB2 . . 5.500 3.699 3.557 3.839 . 0 0 "[ . 1 . 2]" 1
36 1 11 THR HA 1 14 ASP HB3 . . 3.830 3.882 3.833 3.934 0.104 11 0 "[ . 1 . 2]" 1
37 1 11 THR HB 1 12 GLU H . . 3.110 2.720 2.399 3.141 0.031 14 0 "[ . 1 . 2]" 1
38 1 11 THR MG 1 12 GLU H . . 5.810 3.468 2.735 4.120 . 0 0 "[ . 1 . 2]" 1
39 1 11 THR MG 1 14 ASP H . . 6.530 4.452 4.129 4.721 . 0 0 "[ . 1 . 2]" 1
40 1 12 GLU H 1 12 GLU QB . . 3.400 2.161 2.115 2.244 . 0 0 "[ . 1 . 2]" 1
41 1 12 GLU HA 1 12 GLU QB . . 2.600 2.464 2.442 2.478 . 0 0 "[ . 1 . 2]" 1
42 1 12 GLU HA 1 15 LYS H . . 3.580 3.085 2.881 3.349 . 0 0 "[ . 1 . 2]" 1
43 1 12 GLU HA 1 15 LYS HB2 . . 3.270 2.358 1.997 2.829 . 0 0 "[ . 1 . 2]" 1
44 1 12 GLU QG 1 51 TRP HD1 . . 4.180 3.908 3.877 3.941 . 0 0 "[ . 1 . 2]" 1
45 1 13 MET H 1 14 ASP H . . 3.070 2.587 2.340 2.704 . 0 0 "[ . 1 . 2]" 1
46 1 13 MET H 1 15 LYS H . . 3.670 3.873 3.831 3.934 0.264 3 0 "[ . 1 . 2]" 1
47 1 13 MET HA 1 14 ASP H . . 3.500 3.571 3.523 3.598 0.098 14 0 "[ . 1 . 2]" 1
48 1 13 MET HA 1 16 VAL HB . . 2.960 2.546 2.120 2.863 . 0 0 "[ . 1 . 2]" 1
49 1 13 MET HA 1 16 VAL MG1 . . 3.680 2.990 2.949 3.032 . 0 0 "[ . 1 . 2]" 1
50 1 14 ASP H 1 14 ASP HB2 . . 2.960 2.366 2.285 2.449 . 0 0 "[ . 1 . 2]" 1
51 1 14 ASP H 1 14 ASP HB3 . . 2.990 2.600 2.504 2.693 . 0 0 "[ . 1 . 2]" 1
52 1 14 ASP H 1 15 LYS H . . 3.160 2.404 2.261 2.580 . 0 0 "[ . 1 . 2]" 1
53 1 14 ASP H 1 15 LYS HB2 . . 4.690 4.253 4.093 4.444 . 0 0 "[ . 1 . 2]" 1
54 1 14 ASP H 1 15 LYS QD . . 6.380 4.077 3.632 4.643 . 0 0 "[ . 1 . 2]" 1
55 1 14 ASP HA 1 14 ASP HB2 . . 2.620 2.581 2.517 2.636 0.016 10 0 "[ . 1 . 2]" 1
56 1 14 ASP HA 1 15 LYS H . . 3.500 3.550 3.531 3.585 0.085 19 0 "[ . 1 . 2]" 1
57 1 14 ASP HA 1 15 LYS QD . . 6.380 4.555 4.419 4.847 . 0 0 "[ . 1 . 2]" 1
58 1 14 ASP HA 1 17 ASN H . . 3.870 3.765 3.643 3.889 0.019 12 0 "[ . 1 . 2]" 1
59 1 14 ASP HA 1 17 ASN HB2 . . 3.610 3.455 2.890 3.781 0.171 11 0 "[ . 1 . 2]" 1
60 1 14 ASP HA 1 17 ASN HB3 . . 3.860 3.461 2.869 3.927 0.067 17 0 "[ . 1 . 2]" 1
61 1 14 ASP HA 1 17 ASN QD . . 6.210 5.081 4.293 5.535 . 0 0 "[ . 1 . 2]" 1
62 1 14 ASP HB2 1 15 LYS H . . 3.840 3.879 3.821 3.940 0.100 17 0 "[ . 1 . 2]" 1
63 1 14 ASP HB2 1 15 LYS QD . . 4.870 4.190 4.021 4.438 . 0 0 "[ . 1 . 2]" 1
64 1 14 ASP HB3 1 15 LYS H . . 3.920 2.884 2.709 2.993 . 0 0 "[ . 1 . 2]" 1
65 1 15 LYS H 1 15 LYS HB2 . . 2.900 2.117 2.094 2.149 . 0 0 "[ . 1 . 2]" 1
66 1 15 LYS H 1 15 LYS HB3 . . 3.300 3.380 3.352 3.406 0.106 3 0 "[ . 1 . 2]" 1
67 1 15 LYS H 1 15 LYS HG2 . . 3.900 4.114 4.037 4.162 0.262 15 0 "[ . 1 . 2]" 1
68 1 15 LYS H 1 15 LYS HG3 . . 4.790 4.279 4.213 4.368 . 0 0 "[ . 1 . 2]" 1
69 1 15 LYS H 1 15 LYS HD2 . . 5.250 3.494 2.390 4.413 . 0 0 "[ . 1 . 2]" 1
70 1 15 LYS H 1 15 LYS HD3 . . 5.250 3.401 2.600 4.198 . 0 0 "[ . 1 . 2]" 1
71 1 15 LYS H 1 15 LYS QD . . 4.670 2.622 2.373 3.006 . 0 0 "[ . 1 . 2]" 1
72 1 15 LYS H 1 16 VAL H . . 2.620 2.411 2.285 2.557 . 0 0 "[ . 1 . 2]" 1
73 1 15 LYS H 1 16 VAL HB . . 4.140 4.073 3.980 4.153 0.013 20 0 "[ . 1 . 2]" 1
74 1 15 LYS HA 1 15 LYS HB3 . . 2.680 2.731 2.714 2.752 0.072 19 0 "[ . 1 . 2]" 1
75 1 15 LYS HA 1 15 LYS HG2 . . 3.790 3.543 3.526 3.555 . 0 0 "[ . 1 . 2]" 1
76 1 15 LYS HA 1 15 LYS HG3 . . 3.920 2.474 2.383 2.619 . 0 0 "[ . 1 . 2]" 1
77 1 15 LYS HA 1 15 LYS QD . . 4.240 2.282 1.951 2.905 . 0 0 "[ . 1 . 2]" 1
78 1 15 LYS HA 1 16 VAL H . . 3.500 3.606 3.580 3.636 0.136 12 0 "[ . 1 . 2]" 1
79 1 15 LYS HA 1 18 VAL H . . 3.960 3.302 2.936 3.558 . 0 0 "[ . 1 . 2]" 1
80 1 15 LYS HA 1 51 TRP HE1 . . 4.000 3.846 3.556 4.122 0.122 12 0 "[ . 1 . 2]" 1
81 1 15 LYS HB2 1 15 LYS HG2 . . 2.900 2.429 2.373 2.469 . 0 0 "[ . 1 . 2]" 1
82 1 15 LYS HB2 1 15 LYS QD . . 3.700 2.707 2.391 3.062 . 0 0 "[ . 1 . 2]" 1
83 1 15 LYS HB2 1 16 VAL H . . 3.550 2.965 2.761 3.128 . 0 0 "[ . 1 . 2]" 1
84 1 15 LYS HB2 1 51 TRP HE3 . . 5.500 5.544 5.427 5.651 0.151 11 0 "[ . 1 . 2]" 1
85 1 15 LYS HB2 1 51 TRP HE1 . . 5.280 4.147 4.042 4.227 . 0 0 "[ . 1 . 2]" 1
86 1 15 LYS HB2 1 51 TRP HZ2 . . 4.690 4.840 4.754 4.958 0.268 3 0 "[ . 1 . 2]" 1
87 1 15 LYS HB3 1 16 VAL H . . 3.360 3.263 2.968 3.445 0.085 8 0 "[ . 1 . 2]" 1
88 1 15 LYS HB3 1 51 TRP HE3 . . 5.000 4.524 4.438 4.711 . 0 0 "[ . 1 . 2]" 1
89 1 15 LYS HB3 1 51 TRP HZ2 . . 4.540 3.572 3.406 3.666 . 0 0 "[ . 1 . 2]" 1
90 1 15 LYS HG2 1 51 TRP HE1 . . 5.500 4.904 4.696 4.996 . 0 0 "[ . 1 . 2]" 1
91 1 15 LYS HG2 1 51 TRP HZ2 . . 5.500 4.901 4.771 5.077 . 0 0 "[ . 1 . 2]" 1
92 1 15 LYS HG3 1 51 TRP HE1 . . 5.500 4.149 4.063 4.286 . 0 0 "[ . 1 . 2]" 1
93 1 15 LYS HD2 1 51 TRP HZ2 . . 5.500 5.125 4.816 5.537 0.037 11 0 "[ . 1 . 2]" 1
94 1 15 LYS HD3 1 51 TRP HZ2 . . 5.500 5.029 4.322 5.667 0.167 17 0 "[ . 1 . 2]" 1
95 1 15 LYS QD 1 18 VAL H . . 6.380 4.970 4.321 5.585 . 0 0 "[ . 1 . 2]" 1
96 1 15 LYS QD 1 51 TRP H . . 6.380 5.743 5.690 5.844 . 0 0 "[ . 1 . 2]" 1
97 1 15 LYS QD 1 51 TRP HE1 . . 6.380 5.317 5.081 5.449 . 0 0 "[ . 1 . 2]" 1
98 1 16 VAL H 1 16 VAL HB . . 2.830 1.972 1.954 2.005 . 0 0 "[ . 1 . 2]" 1
99 1 16 VAL H 1 16 VAL MG1 . . 4.110 3.243 3.071 3.428 . 0 0 "[ . 1 . 2]" 1
100 1 16 VAL H 1 17 ASN H . . 3.110 2.738 2.623 2.951 . 0 0 "[ . 1 . 2]" 1
101 1 16 VAL HA 1 16 VAL MG1 . . 3.430 2.965 2.858 3.034 . 0 0 "[ . 1 . 2]" 1
102 1 16 VAL HA 1 16 VAL MG2 . . 3.520 2.048 1.935 2.162 . 0 0 "[ . 1 . 2]" 1
103 1 16 VAL HA 1 19 ASP QB . . 5.360 2.231 1.978 2.786 . 0 0 "[ . 1 . 2]" 1
104 1 16 VAL HB 1 17 ASN H . . 3.760 3.555 3.251 3.749 . 0 0 "[ . 1 . 2]" 1
105 1 16 VAL MG1 1 17 ASN H . . 5.780 2.873 2.288 3.260 . 0 0 "[ . 1 . 2]" 1
106 1 17 ASN H 1 17 ASN HA . . 2.830 2.824 2.740 2.890 0.060 16 0 "[ . 1 . 2]" 1
107 1 17 ASN H 1 17 ASN HB2 . . 3.210 2.578 2.216 2.969 . 0 0 "[ . 1 . 2]" 1
108 1 17 ASN H 1 17 ASN HB3 . . 3.240 2.485 2.223 2.844 . 0 0 "[ . 1 . 2]" 1
109 1 17 ASN H 1 17 ASN QD . . 4.510 3.846 3.795 3.970 . 0 0 "[ . 1 . 2]" 1
110 1 17 ASN H 1 18 VAL H . . 3.350 2.694 2.341 3.000 . 0 0 "[ . 1 . 2]" 1
111 1 17 ASN HA 1 17 ASN HB2 . . 2.770 2.518 2.390 2.718 . 0 0 "[ . 1 . 2]" 1
112 1 17 ASN HA 1 17 ASN HB3 . . 3.020 3.044 3.021 3.060 0.040 11 0 "[ . 1 . 2]" 1
113 1 17 ASN HA 1 17 ASN HD22 . . 5.500 3.979 3.241 4.647 . 0 0 "[ . 1 . 2]" 1
114 1 17 ASN HA 1 18 VAL H . . 3.500 3.653 3.644 3.656 0.156 9 0 "[ . 1 . 2]" 1
115 1 17 ASN HB2 1 18 VAL H . . 3.640 3.522 3.106 3.806 0.166 11 0 "[ . 1 . 2]" 1
116 1 17 ASN HB3 1 18 VAL H . . 3.480 2.094 1.841 2.374 . 0 0 "[ . 1 . 2]" 1
117 1 17 ASN HD21 1 18 VAL H . . 5.500 3.322 1.886 4.919 . 0 0 "[ . 1 . 2]" 1
118 1 17 ASN HD22 1 18 VAL H . . 5.500 4.596 3.562 5.715 0.215 14 0 "[ . 1 . 2]" 1
119 1 17 ASN QD 1 18 VAL H . . 5.290 3.192 1.880 4.634 . 0 0 "[ . 1 . 2]" 1
120 1 18 VAL H 1 18 VAL HB . . 2.990 2.412 2.214 2.572 . 0 0 "[ . 1 . 2]" 1
121 1 18 VAL H 1 19 ASP H . . 3.070 2.703 2.599 2.836 . 0 0 "[ . 1 . 2]" 1
122 1 18 VAL H 1 51 TRP HE1 . . 5.500 5.075 4.729 5.418 . 0 0 "[ . 1 . 2]" 1
123 1 18 VAL H 1 51 TRP HH2 . . 5.500 4.649 4.373 4.893 . 0 0 "[ . 1 . 2]" 1
124 1 18 VAL HA 1 19 ASP H . . 3.500 3.473 3.401 3.580 0.080 10 0 "[ . 1 . 2]" 1
125 1 18 VAL HA 1 21 ALA MB . . 3.640 2.367 1.768 2.915 . 0 0 "[ . 1 . 2]" 1
126 1 18 VAL HB 1 19 ASP H . . 3.730 3.225 2.853 3.431 . 0 0 "[ . 1 . 2]" 1
127 1 18 VAL HB 1 51 TRP HE1 . . 4.790 4.791 4.679 4.852 0.062 19 0 "[ . 1 . 2]" 1
128 1 19 ASP H 1 19 ASP HB2 . . 3.640 2.363 2.003 3.496 . 0 0 "[ . 1 . 2]" 1
129 1 19 ASP H 1 19 ASP HB3 . . 3.640 2.688 2.222 3.222 . 0 0 "[ . 1 . 2]" 1
130 1 19 ASP H 1 19 ASP QB . . 3.440 2.121 1.982 2.212 . 0 0 "[ . 1 . 2]" 1
131 1 19 ASP H 1 20 LEU H . . 3.200 2.824 2.667 3.163 . 0 0 "[ . 1 . 2]" 1
132 1 19 ASP H 1 51 TRP HE1 . . 5.070 3.327 2.884 3.988 . 0 0 "[ . 1 . 2]" 1
133 1 19 ASP H 1 51 TRP HH2 . . 5.500 4.834 4.463 5.140 . 0 0 "[ . 1 . 2]" 1
134 1 19 ASP HB2 1 20 LEU H . . 4.350 3.835 3.322 4.243 . 0 0 "[ . 1 . 2]" 1
135 1 19 ASP HB2 1 51 TRP HE1 . . 5.500 2.313 1.919 3.111 . 0 0 "[ . 1 . 2]" 1
136 1 19 ASP HB3 1 20 LEU H . . 4.350 2.903 2.039 3.666 . 0 0 "[ . 1 . 2]" 1
137 1 19 ASP HB3 1 51 TRP HE1 . . 5.500 3.763 2.036 4.841 . 0 0 "[ . 1 . 2]" 1
138 1 19 ASP QB 1 20 LEU H . . 4.090 2.794 2.022 3.344 . 0 0 "[ . 1 . 2]" 1
139 1 19 ASP QB 1 51 TRP HE1 . . 5.290 2.251 1.909 3.076 . 0 0 "[ . 1 . 2]" 1
140 1 20 LEU H 1 21 ALA H . . 2.920 2.410 1.978 2.900 . 0 0 "[ . 1 . 2]" 1
141 1 20 LEU HA 1 21 ALA H . . 3.500 3.531 3.346 3.622 0.122 19 0 "[ . 1 . 2]" 1
142 1 20 LEU HB2 1 21 ALA H . . 3.920 3.587 2.753 3.954 0.034 10 0 "[ . 1 . 2]" 1
143 1 20 LEU HB3 1 21 ALA H . . 3.920 3.379 2.697 3.942 0.022 14 0 "[ . 1 . 2]" 1
144 1 20 LEU QB 1 21 ALA H . . 3.690 3.045 2.600 3.479 . 0 0 "[ . 1 . 2]" 1
145 1 20 LEU QD 1 21 ALA H . . 7.140 3.970 2.414 4.475 . 0 0 "[ . 1 . 2]" 1
146 1 24 GLY H 1 25 VAL H . . 3.300 2.709 1.922 3.217 . 0 0 "[ . 1 . 2]" 1
147 1 24 GLY H 1 25 VAL MG2 . . 5.410 3.088 2.054 4.446 . 0 0 "[ . 1 . 2]" 1
148 1 24 GLY HA2 1 25 VAL MG2 . . 4.790 3.938 3.782 4.193 . 0 0 "[ . 1 . 2]" 1
149 1 24 GLY HA2 1 40 VAL MG1 . . 6.530 3.547 2.664 4.684 . 0 0 "[ . 1 . 2]" 1
150 1 24 GLY HA3 1 25 VAL MG2 . . 4.790 3.618 2.955 4.031 . 0 0 "[ . 1 . 2]" 1
151 1 24 GLY HA3 1 40 VAL MG1 . . 6.530 2.994 2.396 3.841 . 0 0 "[ . 1 . 2]" 1
152 1 24 GLY QA 1 25 VAL MG2 . . 4.600 3.309 2.877 3.561 . 0 0 "[ . 1 . 2]" 1
153 1 25 VAL H 1 25 VAL HB . . 3.170 2.908 2.657 3.168 . 0 0 "[ . 1 . 2]" 1
154 1 25 VAL H 1 25 VAL MG1 . . 4.390 3.836 3.783 3.874 . 0 0 "[ . 1 . 2]" 1
155 1 25 VAL H 1 25 VAL MG2 . . 4.450 2.134 1.903 2.337 . 0 0 "[ . 1 . 2]" 1
156 1 25 VAL H 1 26 ALA H . . 3.270 2.114 1.809 2.668 . 0 0 "[ . 1 . 2]" 1
157 1 25 VAL H 1 40 VAL HB . . 5.470 5.521 4.971 5.718 0.248 10 0 "[ . 1 . 2]" 1
158 1 25 VAL H 1 40 VAL MG1 . . 5.160 3.560 3.162 4.356 . 0 0 "[ . 1 . 2]" 1
159 1 25 VAL HA 1 25 VAL MG1 . . 3.680 2.071 1.979 2.208 . 0 0 "[ . 1 . 2]" 1
160 1 25 VAL HA 1 25 VAL MG2 . . 3.550 2.701 2.566 2.876 . 0 0 "[ . 1 . 2]" 1
161 1 25 VAL HA 1 29 GLU H . . 4.850 4.945 4.540 5.218 0.368 20 0 "[ . 1 . 2]" 1
162 1 25 VAL HA 1 40 VAL MG2 . . 3.490 1.919 1.759 2.320 . 0 0 "[ . 1 . 2]" 1
163 1 25 VAL HB 1 26 ALA H . . 3.300 2.714 1.898 3.453 0.153 20 0 "[ . 1 . 2]" 1
164 1 25 VAL HB 1 26 ALA HA . . 5.500 3.974 3.741 4.205 . 0 0 "[ . 1 . 2]" 1
165 1 25 VAL HB 1 40 VAL MG1 . . 4.550 4.383 4.047 5.052 0.502 10 1 "[ . + . 2]" 1
166 1 25 VAL MG1 1 31 TYR QE . . 7.000 3.983 2.541 5.166 . 0 0 "[ . 1 . 2]" 1
167 1 25 VAL MG1 1 37 ALA HA . . 4.700 2.878 1.721 3.851 . 0 0 "[ . 1 . 2]" 1
168 1 25 VAL MG1 1 40 VAL H . . 6.530 4.267 3.047 4.971 . 0 0 "[ . 1 . 2]" 1
169 1 25 VAL MG1 1 40 VAL HB . . 4.850 2.998 1.862 3.829 . 0 0 "[ . 1 . 2]" 1
170 1 25 VAL MG1 1 40 VAL MG2 . . 5.730 1.670 1.601 1.822 . 0 0 "[ . 1 . 2]" 1
171 1 25 VAL MG1 1 40 VAL MG1 . . 6.320 3.140 2.544 3.573 . 0 0 "[ . 1 . 2]" 1
172 1 25 VAL MG2 1 26 ALA H . . 4.450 3.261 2.619 3.747 . 0 0 "[ . 1 . 2]" 1
173 1 25 VAL MG2 1 37 ALA HA . . 3.640 2.531 1.874 3.085 . 0 0 "[ . 1 . 2]" 1
174 1 25 VAL MG2 1 40 VAL HB . . 6.400 2.773 1.960 3.713 . 0 0 "[ . 1 . 2]" 1
175 1 26 ALA H 1 40 VAL MG1 . . 6.090 5.036 4.610 5.736 . 0 0 "[ . 1 . 2]" 1
176 1 26 ALA H 1 65 ASN QB . . 6.380 5.489 4.385 5.758 . 0 0 "[ . 1 . 2]" 1
177 1 28 LYS H 1 29 GLU H . . 3.890 2.687 1.830 3.999 0.109 8 0 "[ . 1 . 2]" 1
178 1 29 GLU H 1 29 GLU HB2 . . 3.270 3.271 2.041 3.536 0.266 4 0 "[ . 1 . 2]" 1
179 1 29 GLU H 1 29 GLU HG2 . . 4.110 2.565 1.808 4.118 0.008 18 0 "[ . 1 . 2]" 1
180 1 29 GLU H 1 29 GLU HG3 . . 4.110 2.419 1.607 4.121 0.011 20 0 "[ . 1 . 2]" 1
181 1 29 GLU H 1 29 GLU QG . . 3.800 2.001 1.603 3.653 . 0 0 "[ . 1 . 2]" 1
182 1 29 GLU H 1 30 ARG H . . 3.580 2.634 1.832 3.098 . 0 0 "[ . 1 . 2]" 1
183 1 29 GLU H 1 64 VAL QG . . 6.850 3.227 2.112 4.209 . 0 0 "[ . 1 . 2]" 1
184 1 29 GLU HA 1 29 GLU HB2 . . 2.710 2.772 2.702 2.945 0.235 20 0 "[ . 1 . 2]" 1
185 1 29 GLU HA 1 29 GLU QG . . 3.780 3.078 1.961 3.418 . 0 0 "[ . 1 . 2]" 1
186 1 29 GLU HA 1 30 ARG H . . 3.420 3.481 3.280 3.624 0.204 18 0 "[ . 1 . 2]" 1
187 1 29 GLU HA 1 32 ASN H . . 3.920 3.767 2.428 4.190 0.270 1 0 "[ . 1 . 2]" 1
188 1 29 GLU HA 1 33 MET H . . 4.070 3.075 1.929 4.274 0.204 8 0 "[ . 1 . 2]" 1
189 1 29 GLU HA 1 64 VAL QG . . 6.970 4.919 4.070 5.209 . 0 0 "[ . 1 . 2]" 1
190 1 29 GLU HB2 1 32 ASN H . . 4.480 3.592 1.899 4.882 0.402 20 0 "[ . 1 . 2]" 1
191 1 29 GLU HG2 1 64 VAL MG1 . . 7.010 3.341 2.386 5.453 . 0 0 "[ . 1 . 2]" 1
192 1 29 GLU HG2 1 64 VAL MG2 . . 7.010 4.672 2.785 5.700 . 0 0 "[ . 1 . 2]" 1
193 1 29 GLU HG3 1 64 VAL MG1 . . 7.010 3.117 1.959 4.358 . 0 0 "[ . 1 . 2]" 1
194 1 29 GLU HG3 1 64 VAL MG2 . . 7.010 4.301 2.646 5.584 . 0 0 "[ . 1 . 2]" 1
195 1 29 GLU QG 1 30 ARG H . . 6.380 3.165 1.988 4.561 . 0 0 "[ . 1 . 2]" 1
196 1 29 GLU QG 1 32 ASN H . . 6.380 4.699 2.991 5.820 . 0 0 "[ . 1 . 2]" 1
197 1 29 GLU QG 1 64 VAL QG . . 5.350 2.602 1.900 3.388 . 0 0 "[ . 1 . 2]" 1
198 1 30 ARG H 1 31 TYR H . . 3.760 3.357 2.684 4.235 0.475 19 0 "[ . 1 . 2]" 1
199 1 30 ARG HA 1 32 ASN H . . 4.380 3.829 3.335 4.513 0.133 20 0 "[ . 1 . 2]" 1
200 1 31 TYR H 1 31 TYR HB2 . . 3.830 3.485 3.329 3.844 0.014 19 0 "[ . 1 . 2]" 1
201 1 31 TYR H 1 31 TYR QD . . 4.540 2.400 2.085 3.304 . 0 0 "[ . 1 . 2]" 1
202 1 31 TYR H 1 32 ASN H . . 3.050 2.671 1.816 2.952 . 0 0 "[ . 1 . 2]" 1
203 1 31 TYR HA 1 31 TYR QD . . 4.370 3.692 3.546 3.777 . 0 0 "[ . 1 . 2]" 1
204 1 31 TYR HB2 1 44 GLN H . . 5.900 5.894 5.232 6.112 0.212 18 0 "[ . 1 . 2]" 1
205 1 31 TYR HB3 1 31 TYR QE . . 4.820 4.493 4.479 4.509 . 0 0 "[ . 1 . 2]" 1
206 1 31 TYR QD 1 32 ASN H . . 5.140 3.764 2.835 4.381 . 0 0 "[ . 1 . 2]" 1
207 1 31 TYR QD 1 33 MET QB . . 6.460 2.764 1.725 3.668 . 0 0 "[ . 1 . 2]" 1
208 1 31 TYR QD 1 44 GLN H . . 5.200 3.982 3.210 4.836 . 0 0 "[ . 1 . 2]" 1
209 1 31 TYR QE 1 40 VAL MG2 . . 5.980 2.077 1.869 2.684 . 0 0 "[ . 1 . 2]" 1
210 1 31 TYR QE 1 43 GLU H . . 5.500 4.550 3.935 4.929 . 0 0 "[ . 1 . 2]" 1
211 1 31 TYR QE 1 44 GLN H . . 5.070 3.224 1.945 4.647 . 0 0 "[ . 1 . 2]" 1
212 1 31 TYR HH 1 33 MET H . . 4.980 4.949 4.593 5.245 0.265 19 0 "[ . 1 . 2]" 1
213 1 32 ASN H 1 32 ASN HA . . 2.650 2.169 2.167 2.182 . 0 0 "[ . 1 . 2]" 1
214 1 32 ASN H 1 32 ASN HB2 . . 3.550 3.259 3.175 3.296 . 0 0 "[ . 1 . 2]" 1
215 1 32 ASN H 1 32 ASN HB3 . . 3.480 3.543 3.487 3.734 0.254 7 0 "[ . 1 . 2]" 1
216 1 32 ASN H 1 33 MET H . . 3.390 2.865 2.720 2.976 . 0 0 "[ . 1 . 2]" 1
217 1 32 ASN HA 1 32 ASN HB2 . . 2.520 2.448 2.431 2.556 0.036 7 0 "[ . 1 . 2]" 1
218 1 32 ASN HA 1 32 ASN HB3 . . 2.800 3.057 3.054 3.064 0.264 10 0 "[ . 1 . 2]" 1
219 1 32 ASN HA 1 32 ASN HD22 . . 5.500 4.221 3.494 4.889 . 0 0 "[ . 1 . 2]" 1
220 1 32 ASN HA 1 33 MET H . . 3.330 2.599 2.568 2.659 . 0 0 "[ . 1 . 2]" 1
221 1 32 ASN HB2 1 33 MET H . . 4.940 4.727 4.720 4.735 . 0 0 "[ . 1 . 2]" 1
222 1 33 MET H 1 33 MET HB2 . . 4.170 2.899 2.040 3.573 . 0 0 "[ . 1 . 2]" 1
223 1 33 MET H 1 33 MET HB3 . . 4.170 2.679 2.097 3.429 . 0 0 "[ . 1 . 2]" 1
224 1 33 MET H 1 34 PRO HD2 . . 5.190 4.974 4.781 5.042 . 0 0 "[ . 1 . 2]" 1
225 1 33 MET HA 1 34 PRO HD2 . . 2.830 2.602 2.304 3.042 0.212 11 0 "[ . 1 . 2]" 1
226 1 33 MET HA 1 39 ALA MB . . 5.480 4.367 3.854 4.569 . 0 0 "[ . 1 . 2]" 1
227 1 34 PRO HA 1 35 VAL H . . 2.400 2.575 2.489 2.643 0.243 19 0 "[ . 1 . 2]" 1
228 1 34 PRO QB 1 35 VAL H . . 4.010 2.327 2.193 2.498 . 0 0 "[ . 1 . 2]" 1
229 1 35 VAL H 1 35 VAL HA . . 2.490 2.815 2.685 2.842 0.352 9 0 "[ . 1 . 2]" 1
230 1 35 VAL H 1 36 ILE H . . 4.880 3.680 3.449 4.174 . 0 0 "[ . 1 . 2]" 1
231 1 35 VAL HA 1 36 ILE H . . 2.620 2.597 2.292 2.734 0.114 9 0 "[ . 1 . 2]" 1
232 1 35 VAL HB 1 36 ILE H . . 4.420 4.468 4.355 4.687 0.267 2 0 "[ . 1 . 2]" 1
233 1 36 ILE H 1 36 ILE HB . . 3.240 2.726 2.561 3.101 . 0 0 "[ . 1 . 2]" 1
234 1 36 ILE H 1 36 ILE MG . . 4.080 3.534 3.352 3.787 . 0 0 "[ . 1 . 2]" 1
235 1 36 ILE H 1 36 ILE HG13 . . 3.830 3.810 3.420 4.120 0.290 17 0 "[ . 1 . 2]" 1
236 1 36 ILE H 1 36 ILE MD . . 5.130 4.361 4.251 4.455 . 0 0 "[ . 1 . 2]" 1
237 1 36 ILE HA 1 36 ILE MG . . 3.430 2.748 2.543 2.842 . 0 0 "[ . 1 . 2]" 1
238 1 36 ILE HA 1 36 ILE HG13 . . 2.650 2.427 2.043 2.786 0.136 19 0 "[ . 1 . 2]" 1
239 1 36 ILE HA 1 36 ILE MD . . 4.360 3.716 3.530 3.800 . 0 0 "[ . 1 . 2]" 1
240 1 36 ILE HA 1 37 ALA H . . 2.460 2.398 2.328 2.483 0.023 9 0 "[ . 1 . 2]" 1
241 1 36 ILE HA 1 38 GLU H . . 4.320 4.074 3.736 4.323 0.003 10 0 "[ . 1 . 2]" 1
242 1 36 ILE HA 1 39 ALA H . . 4.720 4.799 4.681 4.926 0.206 13 0 "[ . 1 . 2]" 1
243 1 36 ILE HB 1 36 ILE HG13 . . 2.400 2.564 2.487 2.753 0.353 17 0 "[ . 1 . 2]" 1
244 1 36 ILE HB 1 36 ILE MD . . 3.460 2.193 2.022 2.316 . 0 0 "[ . 1 . 2]" 1
245 1 36 ILE HB 1 37 ALA H . . 4.140 4.087 3.792 4.256 0.116 17 0 "[ . 1 . 2]" 1
246 1 36 ILE HG12 1 36 ILE MG . . 3.430 2.366 2.230 2.422 . 0 0 "[ . 1 . 2]" 1
247 1 36 ILE HG13 1 36 ILE MG . . 3.430 3.222 3.122 3.238 . 0 0 "[ . 1 . 2]" 1
248 1 36 ILE MG 1 37 ALA H . . 4.760 2.029 1.813 2.244 . 0 0 "[ . 1 . 2]" 1
249 1 36 ILE MG 1 38 GLU H . . 4.420 1.954 1.718 2.369 . 0 0 "[ . 1 . 2]" 1
250 1 36 ILE MG 1 39 ALA H . . 3.860 1.714 1.659 1.802 . 0 0 "[ . 1 . 2]" 1
251 1 36 ILE MD 1 37 ALA H . . 5.540 4.547 4.402 4.781 . 0 0 "[ . 1 . 2]" 1
252 1 36 ILE MD 1 38 GLU H . . 6.500 4.710 4.453 5.131 . 0 0 "[ . 1 . 2]" 1
253 1 36 ILE MD 1 39 ALA H . . 5.410 4.377 3.815 4.535 . 0 0 "[ . 1 . 2]" 1
254 1 37 ALA H 1 38 GLU QB . . 4.450 3.723 3.517 4.115 . 0 0 "[ . 1 . 2]" 1
255 1 37 ALA HA 1 38 GLU H . . 3.500 3.563 3.464 3.624 0.124 10 0 "[ . 1 . 2]" 1
256 1 37 ALA HA 1 39 ALA H . . 4.460 3.738 3.451 4.546 0.086 14 0 "[ . 1 . 2]" 1
257 1 37 ALA HA 1 40 VAL H . . 3.690 3.092 2.875 3.403 . 0 0 "[ . 1 . 2]" 1
258 1 37 ALA HA 1 40 VAL HB . . 5.000 2.277 1.905 2.947 . 0 0 "[ . 1 . 2]" 1
259 1 37 ALA HA 1 40 VAL MG2 . . 4.580 3.017 2.327 4.071 . 0 0 "[ . 1 . 2]" 1
260 1 37 ALA MB 1 38 GLU H . . 4.330 2.809 2.587 3.121 . 0 0 "[ . 1 . 2]" 1
261 1 38 GLU H 1 38 GLU HG2 . . 5.280 4.399 1.972 4.664 . 0 0 "[ . 1 . 2]" 1
262 1 38 GLU H 1 38 GLU HG3 . . 5.280 4.203 2.814 4.469 . 0 0 "[ . 1 . 2]" 1
263 1 38 GLU H 1 38 GLU QG . . 5.010 3.808 1.936 4.035 . 0 0 "[ . 1 . 2]" 1
264 1 38 GLU H 1 39 ALA H . . 3.170 2.660 2.432 2.925 . 0 0 "[ . 1 . 2]" 1
265 1 38 GLU H 1 40 VAL H . . 4.600 3.969 3.575 4.332 . 0 0 "[ . 1 . 2]" 1
266 1 38 GLU HA 1 38 GLU QG . . 3.730 2.374 2.137 3.328 . 0 0 "[ . 1 . 2]" 1
267 1 38 GLU HA 1 39 ALA H . . 3.500 3.463 3.285 3.627 0.127 13 0 "[ . 1 . 2]" 1
268 1 38 GLU HA 1 41 GLU H . . 3.620 3.593 3.042 3.820 0.200 19 0 "[ . 1 . 2]" 1
269 1 38 GLU HA 1 42 ARG H . . 4.260 4.198 3.767 4.387 0.127 19 0 "[ . 1 . 2]" 1
270 1 38 GLU QB 1 39 ALA H . . 4.270 3.107 2.452 3.840 . 0 0 "[ . 1 . 2]" 1
271 1 38 GLU HG2 1 39 ALA H . . 5.500 4.716 3.493 5.506 0.006 4 0 "[ . 1 . 2]" 1
272 1 38 GLU HG3 1 39 ALA H . . 5.500 4.852 2.844 5.499 . 0 0 "[ . 1 . 2]" 1
273 1 39 ALA H 1 40 VAL H . . 2.900 2.239 1.994 2.698 . 0 0 "[ . 1 . 2]" 1
274 1 39 ALA H 1 41 GLU H . . 4.630 4.036 3.606 4.656 0.026 17 0 "[ . 1 . 2]" 1
275 1 39 ALA HA 1 40 VAL H . . 3.450 3.461 3.311 3.603 0.153 18 0 "[ . 1 . 2]" 1
276 1 39 ALA HA 1 42 ARG H . . 3.580 3.100 2.869 3.305 . 0 0 "[ . 1 . 2]" 1
277 1 39 ALA MB 1 40 VAL HB . . 6.530 4.445 4.196 4.686 . 0 0 "[ . 1 . 2]" 1
278 1 39 ALA MB 1 41 GLU H . . 6.530 4.704 4.455 5.064 . 0 0 "[ . 1 . 2]" 1
279 1 39 ALA MB 1 42 ARG H . . 6.190 4.494 4.321 4.711 . 0 0 "[ . 1 . 2]" 1
280 1 40 VAL H 1 40 VAL HB . . 2.930 2.009 1.954 2.099 . 0 0 "[ . 1 . 2]" 1
281 1 40 VAL H 1 40 VAL MG2 . . 3.830 3.137 2.876 3.329 . 0 0 "[ . 1 . 2]" 1
282 1 40 VAL H 1 41 GLU H . . 3.340 2.479 2.220 2.720 . 0 0 "[ . 1 . 2]" 1
283 1 40 VAL H 1 42 ARG H . . 4.010 3.780 3.456 4.021 0.011 18 0 "[ . 1 . 2]" 1
284 1 40 VAL HA 1 40 VAL MG2 . . 3.430 1.976 1.901 2.171 . 0 0 "[ . 1 . 2]" 1
285 1 40 VAL HA 1 41 GLU H . . 3.500 3.584 3.546 3.625 0.125 17 0 "[ . 1 . 2]" 1
286 1 40 VAL HA 1 42 ARG H . . 4.600 4.591 4.404 4.680 0.080 19 0 "[ . 1 . 2]" 1
287 1 40 VAL HA 1 43 GLU H . . 3.700 3.763 3.632 3.929 0.229 15 0 "[ . 1 . 2]" 1
288 1 40 VAL HA 1 44 GLN H . . 5.500 3.748 3.350 4.478 . 0 0 "[ . 1 . 2]" 1
289 1 40 VAL HB 1 41 GLU H . . 3.140 3.154 2.873 3.288 0.148 16 0 "[ . 1 . 2]" 1
290 1 40 VAL MG2 1 41 GLU H . . 5.570 4.287 4.166 4.346 . 0 0 "[ . 1 . 2]" 1
291 1 40 VAL MG2 1 43 GLU H . . 6.530 5.245 5.119 5.366 . 0 0 "[ . 1 . 2]" 1
292 1 40 VAL MG1 1 41 GLU H . . 6.530 2.630 2.351 2.904 . 0 0 "[ . 1 . 2]" 1
293 1 40 VAL MG1 1 43 GLU H . . 6.530 4.876 4.723 5.071 . 0 0 "[ . 1 . 2]" 1
294 1 40 VAL MG1 1 44 GLN H . . 7.030 4.464 4.041 5.196 . 0 0 "[ . 1 . 2]" 1
295 1 41 GLU H 1 41 GLU QB . . 3.640 2.098 2.043 2.176 . 0 0 "[ . 1 . 2]" 1
296 1 41 GLU H 1 42 ARG H . . 3.420 2.323 2.118 2.476 . 0 0 "[ . 1 . 2]" 1
297 1 41 GLU H 1 43 GLU QG . . 5.970 5.335 5.188 5.416 . 0 0 "[ . 1 . 2]" 1
298 1 41 GLU HA 1 41 GLU HB2 . . 2.990 2.897 2.822 2.985 . 0 0 "[ . 1 . 2]" 1
299 1 41 GLU HA 1 41 GLU HB3 . . 2.990 2.859 2.741 2.932 . 0 0 "[ . 1 . 2]" 1
300 1 41 GLU HA 1 44 GLN H . . 4.110 4.166 3.836 4.313 0.203 19 0 "[ . 1 . 2]" 1
301 1 41 GLU HB2 1 42 ARG H . . 3.330 3.242 2.954 3.386 0.056 18 0 "[ . 1 . 2]" 1
302 1 41 GLU HB3 1 42 ARG H . . 3.330 3.203 3.010 3.364 0.034 8 0 "[ . 1 . 2]" 1
303 1 41 GLU QB 1 42 ARG H . . 3.030 2.862 2.774 2.977 . 0 0 "[ . 1 . 2]" 1
304 1 42 ARG H 1 43 GLU QG . . 6.380 4.322 4.167 4.568 . 0 0 "[ . 1 . 2]" 1
305 1 42 ARG HA 1 42 ARG HB2 . . 2.400 2.413 2.322 2.485 0.085 5 0 "[ . 1 . 2]" 1
306 1 42 ARG HA 1 42 ARG HB3 . . 2.960 2.937 2.637 3.060 0.100 5 0 "[ . 1 . 2]" 1
307 1 43 GLU H 1 43 GLU HB2 . . 2.870 2.378 2.158 2.552 . 0 0 "[ . 1 . 2]" 1
308 1 43 GLU H 1 43 GLU HB3 . . 3.570 3.567 3.452 3.626 0.056 18 0 "[ . 1 . 2]" 1
309 1 43 GLU H 1 44 GLN H . . 3.070 2.879 2.707 3.050 . 0 0 "[ . 1 . 2]" 1
310 1 43 GLU HA 1 43 GLU HB3 . . 2.800 2.555 2.452 2.704 . 0 0 "[ . 1 . 2]" 1
311 1 43 GLU HA 1 44 GLN H . . 3.500 3.628 3.619 3.645 0.145 8 0 "[ . 1 . 2]" 1
312 1 43 GLU HB2 1 44 GLN H . . 3.890 2.025 1.902 2.281 . 0 0 "[ . 1 . 2]" 1
313 1 44 GLN H 1 44 GLN HB2 . . 2.930 2.990 2.820 3.091 0.161 13 0 "[ . 1 . 2]" 1
314 1 44 GLN H 1 44 GLN HB3 . . 3.390 3.405 3.307 3.497 0.107 20 0 "[ . 1 . 2]" 1
315 1 44 GLN H 1 44 GLN QG . . 4.890 4.180 4.087 4.356 . 0 0 "[ . 1 . 2]" 1
316 1 44 GLN HA 1 44 GLN HB3 . . 2.960 2.946 2.937 2.963 0.003 9 0 "[ . 1 . 2]" 1
317 1 44 GLN HA 1 45 PRO HD2 . . 2.980 2.225 2.198 2.312 . 0 0 "[ . 1 . 2]" 1
318 1 44 GLN HA 1 45 PRO HD3 . . 2.980 2.091 1.961 2.214 . 0 0 "[ . 1 . 2]" 1
319 1 44 GLN HA 1 45 PRO QD . . 2.630 1.912 1.861 1.965 . 0 0 "[ . 1 . 2]" 1
320 1 44 GLN HB2 1 45 PRO HD2 . . 4.940 4.792 4.601 4.906 . 0 0 "[ . 1 . 2]" 1
321 1 44 GLN HB2 1 45 PRO HD3 . . 4.940 4.786 4.745 4.798 . 0 0 "[ . 1 . 2]" 1
322 1 44 GLN HB2 1 45 PRO QD . . 4.680 4.266 4.159 4.315 . 0 0 "[ . 1 . 2]" 1
323 1 44 GLN QG 1 45 PRO HD2 . . 6.380 2.957 2.416 3.764 . 0 0 "[ . 1 . 2]" 1
324 1 44 GLN QG 1 45 PRO HD3 . . 6.380 3.708 3.189 4.296 . 0 0 "[ . 1 . 2]" 1
325 1 45 PRO HA 1 46 GLU H . . 2.680 2.217 2.163 2.370 . 0 0 "[ . 1 . 2]" 1
326 1 45 PRO HA 1 47 HIS H . . 5.500 3.982 3.089 4.557 . 0 0 "[ . 1 . 2]" 1
327 1 45 PRO HA 1 47 HIS HE1 . . 5.500 4.326 2.791 5.118 . 0 0 "[ . 1 . 2]" 1
328 1 45 PRO HG2 1 47 HIS HE1 . . 5.500 3.693 2.995 4.928 . 0 0 "[ . 1 . 2]" 1
329 1 45 PRO HG2 1 48 LEU HG . . 4.070 2.068 1.803 2.605 . 0 0 "[ . 1 . 2]" 1
330 1 45 PRO HG3 1 47 HIS HE1 . . 5.500 3.407 2.977 4.311 . 0 0 "[ . 1 . 2]" 1
331 1 45 PRO HG3 1 48 LEU HG . . 4.070 3.307 2.532 3.906 . 0 0 "[ . 1 . 2]" 1
332 1 45 PRO QG 1 46 GLU H . . 5.420 4.896 4.826 4.965 . 0 0 "[ . 1 . 2]" 1
333 1 45 PRO QG 1 48 LEU HG . . 3.370 2.046 1.773 2.568 . 0 0 "[ . 1 . 2]" 1
334 1 45 PRO QG 1 48 LEU MD1 . . 5.760 3.487 3.034 3.792 . 0 0 "[ . 1 . 2]" 1
335 1 45 PRO HD2 1 48 LEU HG . . 4.230 3.400 3.064 4.144 . 0 0 "[ . 1 . 2]" 1
336 1 45 PRO HD3 1 48 LEU HG . . 4.230 4.339 4.230 4.540 0.310 20 0 "[ . 1 . 2]" 1
337 1 45 PRO QD 1 48 LEU HG . . 3.910 3.274 3.001 3.825 . 0 0 "[ . 1 . 2]" 1
338 1 45 PRO QD 1 48 LEU MD1 . . 6.510 4.478 4.282 4.778 . 0 0 "[ . 1 . 2]" 1
339 1 45 PRO QD 1 49 ARG H . . 6.380 5.144 4.116 5.586 . 0 0 "[ . 1 . 2]" 1
340 1 46 GLU H 1 47 HIS H . . 4.910 2.869 2.679 3.284 . 0 0 "[ . 1 . 2]" 1
341 1 46 GLU H 1 49 ARG QD . . 6.380 5.092 4.351 5.691 . 0 0 "[ . 1 . 2]" 1
342 1 46 GLU HA 1 47 HIS H . . 3.550 3.609 3.506 3.646 0.096 2 0 "[ . 1 . 2]" 1
343 1 46 GLU HA 1 48 LEU H . . 5.030 3.956 3.302 4.556 . 0 0 "[ . 1 . 2]" 1
344 1 46 GLU HA 1 49 ARG H . . 3.700 3.286 3.004 3.478 . 0 0 "[ . 1 . 2]" 1
345 1 46 GLU HA 1 49 ARG HA . . 5.000 5.206 5.052 5.379 0.379 11 0 "[ . 1 . 2]" 1
346 1 46 GLU HA 1 49 ARG QD . . 4.050 2.840 1.962 3.277 . 0 0 "[ . 1 . 2]" 1
347 1 46 GLU QG 1 47 HIS H . . 6.380 3.117 1.851 4.637 . 0 0 "[ . 1 . 2]" 1
348 1 47 HIS HA 1 47 HIS HB2 . . 2.400 2.356 2.304 2.462 0.062 18 0 "[ . 1 . 2]" 1
349 1 47 HIS HA 1 47 HIS HB3 . . 2.400 2.523 2.405 2.590 0.190 19 0 "[ . 1 . 2]" 1
350 1 47 HIS HB2 1 48 LEU H . . 4.790 4.101 3.688 4.465 . 0 0 "[ . 1 . 2]" 1
351 1 47 HIS HB3 1 48 LEU H . . 4.420 3.970 3.748 4.268 . 0 0 "[ . 1 . 2]" 1
352 1 47 HIS HD2 1 48 LEU MD1 . . 5.040 4.112 3.969 4.337 . 0 0 "[ . 1 . 2]" 1
353 1 47 HIS HD2 1 48 LEU MD2 . . 6.030 2.666 2.161 2.844 . 0 0 "[ . 1 . 2]" 1
354 1 47 HIS HE1 1 48 LEU HG . . 4.720 4.800 4.384 4.892 0.172 10 0 "[ . 1 . 2]" 1
355 1 47 HIS HE1 1 48 LEU MD1 . . 6.280 5.121 4.824 5.371 . 0 0 "[ . 1 . 2]" 1
356 1 48 LEU H 1 48 LEU HB2 . . 3.170 2.077 1.994 2.228 . 0 0 "[ . 1 . 2]" 1
357 1 48 LEU H 1 48 LEU HG . . 4.220 4.124 3.429 4.449 0.229 19 0 "[ . 1 . 2]" 1
358 1 48 LEU H 1 48 LEU MD1 . . 4.920 4.052 3.895 4.206 . 0 0 "[ . 1 . 2]" 1
359 1 48 LEU H 1 48 LEU MD2 . . 5.190 2.504 1.945 2.903 . 0 0 "[ . 1 . 2]" 1
360 1 48 LEU H 1 49 ARG H . . 2.950 2.648 2.343 2.925 . 0 0 "[ . 1 . 2]" 1
361 1 48 LEU HA 1 48 LEU HG . . 3.790 3.617 3.583 3.680 . 0 0 "[ . 1 . 2]" 1
362 1 48 LEU HA 1 48 LEU MD1 . . 3.430 2.106 1.919 2.802 . 0 0 "[ . 1 . 2]" 1
363 1 48 LEU HA 1 49 ARG H . . 3.500 3.575 3.497 3.639 0.139 11 0 "[ . 1 . 2]" 1
364 1 48 LEU HA 1 50 SER H . . 4.900 4.071 3.706 4.238 . 0 0 "[ . 1 . 2]" 1
365 1 48 LEU HA 1 51 TRP H . . 3.580 2.966 2.666 3.282 . 0 0 "[ . 1 . 2]" 1
366 1 48 LEU HA 1 51 TRP QB . . 4.670 2.029 1.850 2.695 . 0 0 "[ . 1 . 2]" 1
367 1 48 LEU HA 1 52 PHE H . . 4.600 3.652 3.027 4.393 . 0 0 "[ . 1 . 2]" 1
368 1 48 LEU HB3 1 49 ARG H . . 4.110 3.267 2.497 3.754 . 0 0 "[ . 1 . 2]" 1
369 1 48 LEU HB3 1 52 PHE QD . . 5.820 4.186 2.189 5.141 . 0 0 "[ . 1 . 2]" 1
370 1 48 LEU HG 1 49 ARG H . . 5.540 5.255 4.735 5.605 0.065 8 0 "[ . 1 . 2]" 1
371 1 48 LEU HG 1 52 PHE QD . . 5.830 4.959 4.216 5.556 . 0 0 "[ . 1 . 2]" 1
372 1 48 LEU MD1 1 49 ARG H . . 6.530 4.594 4.203 5.056 . 0 0 "[ . 1 . 2]" 1
373 1 48 LEU MD1 1 51 TRP HB2 . . 6.340 3.152 2.791 3.668 . 0 0 "[ . 1 . 2]" 1
374 1 48 LEU MD1 1 51 TRP HB3 . . 6.340 3.274 2.819 4.141 . 0 0 "[ . 1 . 2]" 1
375 1 48 LEU MD1 1 51 TRP QB . . 5.830 2.844 2.547 3.370 . 0 0 "[ . 1 . 2]" 1
376 1 48 LEU MD1 1 52 PHE H . . 6.530 3.983 3.199 5.302 . 0 0 "[ . 1 . 2]" 1
377 1 48 LEU MD2 1 49 ARG H . . 6.530 4.444 4.102 4.660 . 0 0 "[ . 1 . 2]" 1
378 1 49 ARG H 1 49 ARG HB2 . . 3.440 3.491 3.451 3.552 0.112 11 0 "[ . 1 . 2]" 1
379 1 49 ARG H 1 49 ARG HB3 . . 3.080 2.240 2.155 2.577 . 0 0 "[ . 1 . 2]" 1
380 1 49 ARG H 1 49 ARG HG2 . . 4.110 2.753 2.512 3.226 . 0 0 "[ . 1 . 2]" 1
381 1 49 ARG H 1 49 ARG HG3 . . 4.110 3.768 1.951 4.117 0.007 18 0 "[ . 1 . 2]" 1
382 1 49 ARG H 1 49 ARG QG . . 3.650 2.614 1.928 2.860 . 0 0 "[ . 1 . 2]" 1
383 1 49 ARG H 1 49 ARG HE . . 4.660 4.530 3.548 4.932 0.272 19 0 "[ . 1 . 2]" 1
384 1 49 ARG H 1 50 SER H . . 3.420 2.791 2.654 2.961 . 0 0 "[ . 1 . 2]" 1
385 1 49 ARG H 1 51 TRP H . . 5.160 3.926 3.603 4.361 . 0 0 "[ . 1 . 2]" 1
386 1 49 ARG HA 1 49 ARG HB2 . . 2.590 2.389 2.353 2.557 . 0 0 "[ . 1 . 2]" 1
387 1 49 ARG HA 1 49 ARG HB3 . . 2.740 2.603 2.422 2.652 . 0 0 "[ . 1 . 2]" 1
388 1 49 ARG HA 1 50 SER H . . 3.500 3.592 3.558 3.616 0.116 2 0 "[ . 1 . 2]" 1
389 1 49 ARG HA 1 51 TRP H . . 4.600 4.582 4.429 4.713 0.113 20 0 "[ . 1 . 2]" 1
390 1 49 ARG HA 1 52 PHE H . . 4.030 3.834 3.383 4.141 0.111 17 0 "[ . 1 . 2]" 1
391 1 49 ARG HA 1 52 PHE QB . . 5.070 2.978 2.019 3.816 . 0 0 "[ . 1 . 2]" 1
392 1 49 ARG HA 1 53 ARG H . . 4.530 3.892 3.508 4.140 . 0 0 "[ . 1 . 2]" 1
393 1 49 ARG HB2 1 49 ARG HE . . 4.290 2.467 1.868 4.610 0.320 5 0 "[ . 1 . 2]" 1
394 1 49 ARG HB2 1 50 SER H . . 3.860 4.022 3.874 4.109 0.249 13 0 "[ . 1 . 2]" 1
395 1 49 ARG HB3 1 49 ARG HE . . 4.230 2.863 2.526 4.631 0.401 11 0 "[ . 1 . 2]" 1
396 1 49 ARG HB3 1 50 SER H . . 3.890 3.774 3.708 4.144 0.254 11 0 "[ . 1 . 2]" 1
397 1 49 ARG HE 1 49 ARG HG2 . . 3.790 3.367 2.123 3.816 0.026 17 0 "[ . 1 . 2]" 1
398 1 49 ARG HE 1 49 ARG HG3 . . 3.790 2.977 2.131 3.813 0.023 5 0 "[ . 1 . 2]" 1
399 1 49 ARG QG 1 51 TRP H . . 6.380 3.879 3.572 4.394 . 0 0 "[ . 1 . 2]" 1
400 1 50 SER H 1 51 TRP H . . 3.360 2.205 2.001 2.559 . 0 0 "[ . 1 . 2]" 1
401 1 50 SER H 1 52 PHE H . . 4.570 3.542 3.413 3.622 . 0 0 "[ . 1 . 2]" 1
402 1 50 SER HA 1 51 TRP H . . 3.500 3.560 3.502 3.618 0.118 19 0 "[ . 1 . 2]" 1
403 1 50 SER HA 1 52 PHE H . . 4.600 3.651 3.414 3.930 . 0 0 "[ . 1 . 2]" 1
404 1 50 SER HA 1 53 ARG H . . 3.820 3.038 2.788 3.264 . 0 0 "[ . 1 . 2]" 1
405 1 50 SER HA 1 53 ARG HB3 . . 3.670 3.146 2.737 3.711 0.041 19 0 "[ . 1 . 2]" 1
406 1 50 SER HA 1 53 ARG HE . . 5.500 5.464 5.137 5.545 0.045 17 0 "[ . 1 . 2]" 1
407 1 50 SER HA 1 54 GLU H . . 4.290 3.508 2.995 3.922 . 0 0 "[ . 1 . 2]" 1
408 1 50 SER QB 1 53 ARG H . . 6.040 4.758 4.574 4.930 . 0 0 "[ . 1 . 2]" 1
409 1 51 TRP H 1 51 TRP HB2 . . 3.230 2.126 2.098 2.189 . 0 0 "[ . 1 . 2]" 1
410 1 51 TRP H 1 51 TRP HB3 . . 3.230 3.425 3.402 3.473 0.243 11 0 "[ . 1 . 2]" 1
411 1 51 TRP H 1 51 TRP QB . . 3.020 2.106 2.080 2.167 . 0 0 "[ . 1 . 2]" 1
412 1 51 TRP H 1 51 TRP HD1 . . 5.500 5.290 5.264 5.328 . 0 0 "[ . 1 . 2]" 1
413 1 51 TRP H 1 51 TRP HE3 . . 4.450 1.971 1.832 2.126 . 0 0 "[ . 1 . 2]" 1
414 1 51 TRP H 1 52 PHE H . . 2.900 2.464 2.403 2.516 . 0 0 "[ . 1 . 2]" 1
415 1 51 TRP H 1 52 PHE QB . . 4.640 4.028 3.889 4.154 . 0 0 "[ . 1 . 2]" 1
416 1 51 TRP H 1 53 ARG H . . 4.230 4.029 3.730 4.258 0.028 18 0 "[ . 1 . 2]" 1
417 1 51 TRP HA 1 51 TRP HD1 . . 4.660 3.952 3.801 4.119 . 0 0 "[ . 1 . 2]" 1
418 1 51 TRP HA 1 51 TRP HE3 . . 3.760 3.087 2.744 3.315 . 0 0 "[ . 1 . 2]" 1
419 1 51 TRP HA 1 52 PHE H . . 3.500 3.454 3.312 3.554 0.054 9 0 "[ . 1 . 2]" 1
420 1 51 TRP HA 1 52 PHE QB . . 5.660 5.057 4.964 5.140 . 0 0 "[ . 1 . 2]" 1
421 1 51 TRP HA 1 54 GLU H . . 3.750 3.786 3.523 3.963 0.213 17 0 "[ . 1 . 2]" 1
422 1 51 TRP HA 1 54 GLU HB2 . . 3.830 3.913 3.714 4.182 0.352 15 0 "[ . 1 . 2]" 1
423 1 51 TRP HA 1 54 GLU HB3 . . 3.830 2.868 2.423 3.434 . 0 0 "[ . 1 . 2]" 1
424 1 51 TRP HA 1 54 GLU QB . . 3.650 2.785 2.400 3.212 . 0 0 "[ . 1 . 2]" 1
425 1 51 TRP QB 1 52 PHE H . . 4.490 3.213 2.963 3.494 . 0 0 "[ . 1 . 2]" 1
426 1 52 PHE H 1 53 ARG H . . 3.500 2.105 1.918 2.251 . 0 0 "[ . 1 . 2]" 1
427 1 52 PHE H 1 53 ARG QG . . 6.380 5.765 5.676 5.857 . 0 0 "[ . 1 . 2]" 1
428 1 52 PHE HA 1 53 ARG H . . 3.500 3.601 3.557 3.622 0.122 18 0 "[ . 1 . 2]" 1
429 1 52 PHE HA 1 54 GLU H . . 4.910 3.832 3.720 3.985 . 0 0 "[ . 1 . 2]" 1
430 1 53 ARG H 1 53 ARG HB2 . . 2.960 2.381 2.163 3.008 0.048 16 0 "[ . 1 . 2]" 1
431 1 53 ARG H 1 53 ARG HB3 . . 3.020 2.849 2.293 3.098 0.078 15 0 "[ . 1 . 2]" 1
432 1 53 ARG H 1 53 ARG QG . . 5.020 3.929 3.792 4.049 . 0 0 "[ . 1 . 2]" 1
433 1 53 ARG H 1 53 ARG HD2 . . 5.500 5.305 4.411 5.634 0.134 17 0 "[ . 1 . 2]" 1
434 1 53 ARG H 1 53 ARG HD3 . . 5.500 4.745 4.114 5.587 0.087 5 0 "[ . 1 . 2]" 1
435 1 53 ARG H 1 54 GLU H . . 3.280 2.383 2.257 2.509 . 0 0 "[ . 1 . 2]" 1
436 1 53 ARG HA 1 53 ARG HB2 . . 2.860 2.708 2.391 2.834 . 0 0 "[ . 1 . 2]" 1
437 1 53 ARG HA 1 53 ARG HE . . 5.500 4.808 2.712 5.550 0.050 6 0 "[ . 1 . 2]" 1
438 1 53 ARG HA 1 54 GLU H . . 3.500 3.302 3.279 3.355 . 0 0 "[ . 1 . 2]" 1
439 1 53 ARG HB2 1 53 ARG HE . . 4.570 3.358 1.929 4.420 . 0 0 "[ . 1 . 2]" 1
440 1 53 ARG HB3 1 53 ARG HE . . 4.450 3.294 2.644 3.995 . 0 0 "[ . 1 . 2]" 1
441 1 54 GLU H 1 54 GLU QG . . 4.770 3.136 1.849 3.751 . 0 0 "[ . 1 . 2]" 1
442 1 54 GLU HA 1 54 GLU HB2 . . 2.800 2.358 2.256 2.675 . 0 0 "[ . 1 . 2]" 1
443 1 54 GLU HA 1 54 GLU HB3 . . 2.800 2.640 2.311 2.825 0.025 17 0 "[ . 1 . 2]" 1
444 1 54 GLU HA 1 54 GLU QB . . 2.470 2.180 2.170 2.194 . 0 0 "[ . 1 . 2]" 1
445 1 54 GLU HA 1 57 ILE HB . . 4.260 3.581 2.476 4.340 0.080 10 0 "[ . 1 . 2]" 1
446 1 57 ILE HA 1 57 ILE HB . . 2.680 2.463 2.277 2.689 0.009 16 0 "[ . 1 . 2]" 1
447 1 57 ILE HA 1 57 ILE HG12 . . 3.670 3.355 2.098 3.746 0.076 3 0 "[ . 1 . 2]" 1
448 1 57 ILE HA 1 57 ILE HG13 . . 3.670 2.618 2.087 3.732 0.062 10 0 "[ . 1 . 2]" 1
449 1 62 ALA H 1 63 SER H . . 3.500 3.039 2.345 3.510 0.010 15 0 "[ . 1 . 2]" 1
450 1 63 SER H 1 64 VAL H . . 3.830 3.174 1.878 3.847 0.017 6 0 "[ . 1 . 2]" 1
451 1 64 VAL H 1 64 VAL HB . . 3.270 2.441 2.207 2.832 . 0 0 "[ . 1 . 2]" 1
452 1 64 VAL H 1 64 VAL QG . . 4.260 2.623 2.147 3.045 . 0 0 "[ . 1 . 2]" 1
453 1 64 VAL H 1 65 ASN H . . 3.520 3.072 1.890 3.544 0.024 15 0 "[ . 1 . 2]" 1
454 1 64 VAL HA 1 65 ASN H . . 3.390 3.488 3.400 3.613 0.223 1 0 "[ . 1 . 2]" 1
455 1 64 VAL HB 1 65 ASN H . . 3.450 2.211 1.918 3.487 0.037 16 0 "[ . 1 . 2]" 1
456 1 64 VAL QG 1 65 ASN H . . 6.480 2.255 1.874 3.620 . 0 0 "[ . 1 . 2]" 1
457 1 64 VAL QG 1 65 ASN HD22 . . 8.090 4.869 4.185 5.634 . 0 0 "[ . 1 . 2]" 1
458 1 65 ASN H 1 65 ASN HB2 . . 3.890 2.452 2.021 3.574 . 0 0 "[ . 1 . 2]" 1
459 1 65 ASN H 1 65 ASN HB3 . . 3.890 3.032 2.453 3.533 . 0 0 "[ . 1 . 2]" 1
460 1 65 ASN H 1 65 ASN QB . . 3.710 2.254 2.001 2.762 . 0 0 "[ . 1 . 2]" 1
461 1 65 ASN HB2 1 66 LEU H . . 4.290 3.016 1.962 3.689 . 0 0 "[ . 1 . 2]" 1
462 1 65 ASN HB3 1 66 LEU H . . 4.290 2.612 1.946 3.894 . 0 0 "[ . 1 . 2]" 1
463 1 66 LEU H 1 67 SER H . . 3.340 3.120 2.267 3.366 0.026 10 0 "[ . 1 . 2]" 1
464 1 66 LEU QB 1 67 SER H . . 4.980 3.516 1.936 4.108 . 0 0 "[ . 1 . 2]" 1
465 1 66 LEU QD 1 67 SER H . . 8.100 3.788 2.966 4.601 . 0 0 "[ . 1 . 2]" 1
466 1 67 SER QB 1 68 ARG HA . . 4.580 3.991 3.697 4.177 . 0 0 "[ . 1 . 2]" 1
467 1 68 ARG HA 1 69 LEU H . . 2.830 2.421 2.225 2.687 . 0 0 "[ . 1 . 2]" 1
468 1 70 PRO HA 1 71 TYR H . . 2.800 2.430 2.149 2.760 . 0 0 "[ . 1 . 2]" 1
469 1 74 LYS H 1 74 LYS HA . . 2.550 2.599 2.206 2.780 0.230 3 0 "[ . 1 . 2]" 1
470 1 75 LEU H 1 75 LEU HA . . 2.590 2.394 2.207 2.763 0.173 11 0 "[ . 1 . 2]" 1
471 1 75 LEU H 1 76 LYS H . . 3.790 3.479 2.820 3.796 0.006 9 0 "[ . 1 . 2]" 1
472 1 75 LEU HA 1 76 LYS H . . 3.230 2.230 2.177 2.535 . 0 0 "[ . 1 . 2]" 1
473 1 8 LEU H 1 9 ASP H . . 3.500 3.249 2.654 3.745 0.245 14 0 "[ . 1 . 2]" 1
474 1 9 ASP H 1 11 THR H . . 4.200 4.121 2.461 4.345 0.145 4 0 "[ . 1 . 2]" 1
475 1 11 THR H 1 13 MET H . . 4.200 3.782 3.102 4.216 0.016 1 0 "[ . 1 . 2]" 1
476 1 12 GLU H 1 13 MET H . . 2.800 2.610 2.398 2.745 . 0 0 "[ . 1 . 2]" 1
477 1 12 GLU H 1 14 ASP H . . 4.200 4.331 4.206 4.394 0.194 5 0 "[ . 1 . 2]" 1
478 1 14 ASP H 1 16 VAL H . . 4.200 4.042 3.873 4.249 0.049 10 0 "[ . 1 . 2]" 1
479 1 15 LYS H 1 17 ASN H . . 4.500 3.703 3.622 3.835 . 0 0 "[ . 1 . 2]" 1
480 1 37 ALA H 1 38 GLU H . . 3.500 1.941 1.763 2.152 . 0 0 "[ . 1 . 2]" 1
481 1 42 ARG H 1 43 GLU H . . 2.800 2.625 2.488 2.780 . 0 0 "[ . 1 . 2]" 1
482 1 42 ARG H 1 44 GLN H . . 5.000 5.005 4.727 5.142 0.142 15 0 "[ . 1 . 2]" 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 8
_Distance_constraint_stats_list.Viol_count 23
_Distance_constraint_stats_list.Viol_total 12.247
_Distance_constraint_stats_list.Viol_max 0.049
_Distance_constraint_stats_list.Viol_rms 0.0104
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0038
_Distance_constraint_stats_list.Viol_average_violations_only 0.0266
_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 47 HIS 0.359 0.049 18 0 "[ . 1 . 2]"
1 48 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 ARG 0.253 0.044 12 0 "[ . 1 . 2]"
1 50 SER 0.000 0.000 11 0 "[ . 1 . 2]"
1 51 TRP 0.359 0.049 18 0 "[ . 1 . 2]"
1 52 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 ARG 0.253 0.044 12 0 "[ . 1 . 2]"
1 54 GLU 0.000 0.000 11 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 47 HIS O 1 51 TRP H . . 2.300 1.899 1.463 2.349 0.049 18 0 "[ . 1 . 2]" 2
2 1 47 HIS O 1 51 TRP N . 2.300 3.300 2.806 2.435 3.244 . 0 0 "[ . 1 . 2]" 2
3 1 48 LEU O 1 52 PHE H . . 2.300 1.877 1.610 2.125 . 0 0 "[ . 1 . 2]" 2
4 1 48 LEU O 1 52 PHE N . 2.300 3.300 2.556 2.367 2.781 . 0 0 "[ . 1 . 2]" 2
5 1 49 ARG O 1 53 ARG H . . 2.300 2.097 1.591 2.344 0.044 12 0 "[ . 1 . 2]" 2
6 1 49 ARG O 1 53 ARG N . 2.300 3.300 2.957 2.526 3.238 . 0 0 "[ . 1 . 2]" 2
7 1 50 SER O 1 54 GLU H . . 2.300 2.030 1.902 2.300 0.000 11 0 "[ . 1 . 2]" 2
8 1 50 SER O 1 54 GLU N . 2.300 3.300 2.552 2.460 2.834 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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