NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
373794 |
1e0g   |
4680 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | distance |
data_1e0g
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 483
_Distance_constraint_stats_list.Viol_count 586
_Distance_constraint_stats_list.Viol_total 1133.081
_Distance_constraint_stats_list.Viol_max 0.228
_Distance_constraint_stats_list.Viol_rms 0.0285
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0059
_Distance_constraint_stats_list.Viol_average_violations_only 0.0967
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ILE 4.535 0.228 8 0 "[ . 1 . 2]"
1 4 THR 0.438 0.067 4 0 "[ . 1 . 2]"
1 5 TYR 1.899 0.108 17 0 "[ . 1 . 2]"
1 6 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 VAL 1.630 0.115 3 0 "[ . 1 . 2]"
1 8 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ASP 0.104 0.064 8 0 "[ . 1 . 2]"
1 12 SER 0.503 0.054 19 0 "[ . 1 . 2]"
1 13 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 SER 4.296 0.224 17 0 "[ . 1 . 2]"
1 16 ILE 8.673 0.224 17 0 "[ . 1 . 2]"
1 17 ALA 5.567 0.200 6 0 "[ . 1 . 2]"
1 18 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 HIS 7.228 0.119 10 0 "[ . 1 . 2]"
1 21 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 VAL 9.454 0.167 18 0 "[ . 1 . 2]"
1 23 ASN 1.678 0.073 18 0 "[ . 1 . 2]"
1 24 ILE 0.668 0.048 5 0 "[ . 1 . 2]"
1 25 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 ASP 4.259 0.216 16 0 "[ . 1 . 2]"
1 27 VAL 4.855 0.216 16 0 "[ . 1 . 2]"
1 28 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 TRP 0.019 0.005 5 0 "[ . 1 . 2]"
1 31 ASN 0.190 0.028 18 0 "[ . 1 . 2]"
1 32 SER 3.646 0.212 13 0 "[ . 1 . 2]"
1 33 ASP 3.773 0.212 13 0 "[ . 1 . 2]"
1 34 THR 0.051 0.051 20 0 "[ . 1 . 2]"
1 35 ALA 1.517 0.091 7 0 "[ . 1 . 2]"
1 36 ASN 1.910 0.091 7 0 "[ . 1 . 2]"
1 37 LEU 1.636 0.114 6 0 "[ . 1 . 2]"
1 38 GLN 4.110 0.213 7 0 "[ . 1 . 2]"
1 39 PRO 4.110 0.213 7 0 "[ . 1 . 2]"
1 40 GLY 1.630 0.115 3 0 "[ . 1 . 2]"
1 41 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 LYS 0.438 0.067 4 0 "[ . 1 . 2]"
1 43 LEU 1.342 0.114 6 0 "[ . 1 . 2]"
1 44 THR 3.358 0.171 2 0 "[ . 1 . 2]"
1 45 LEU 9.432 0.200 6 0 "[ . 1 . 2]"
1 46 PHE 2.233 0.118 19 0 "[ . 1 . 2]"
1 47 VAL 7.245 0.220 12 0 "[ . 1 . 2]"
1 48 LYS 1.035 0.220 12 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 ILE HA 1 3 ILE QG 3.000 . 3.300 2.336 2.299 2.379 . 0 0 "[ . 1 . 2]" 1
2 1 16 ILE HA 1 16 ILE QG 3.000 . 3.300 2.125 2.009 2.162 . 0 0 "[ . 1 . 2]" 1
3 1 31 ASN HD21 1 34 THR MG 4.000 . 5.500 4.117 3.950 4.474 . 0 0 "[ . 1 . 2]" 1
4 1 12 SER H 1 16 ILE HA 4.000 . 5.000 4.999 4.719 5.054 0.054 19 0 "[ . 1 . 2]" 1
5 1 45 LEU HA 1 47 VAL MG2 4.000 . 5.500 2.097 2.074 2.122 . 0 0 "[ . 1 . 2]" 1
6 1 45 LEU H 1 47 VAL MG2 4.000 . 5.500 4.271 4.251 4.298 . 0 0 "[ . 1 . 2]" 1
7 1 23 ASN H 1 27 VAL H 4.000 . 5.000 5.026 4.997 5.047 0.047 3 0 "[ . 1 . 2]" 1
8 1 26 ASP H 1 28 MET H 4.000 . 5.000 4.020 3.931 4.086 . 0 0 "[ . 1 . 2]" 1
9 1 26 ASP QB 1 30 TRP HH2 4.000 . 5.000 2.203 2.130 2.243 . 0 0 "[ . 1 . 2]" 1
10 1 26 ASP QB 1 47 VAL MG2 4.000 . 5.500 3.907 3.872 3.931 . 0 0 "[ . 1 . 2]" 1
11 1 26 ASP H 1 47 VAL MG1 4.000 . 5.500 2.988 2.940 3.023 . 0 0 "[ . 1 . 2]" 1
12 1 26 ASP HA 1 30 TRP H 4.000 . 5.000 4.260 4.226 4.329 . 0 0 "[ . 1 . 2]" 1
13 1 27 VAL MG1 1 46 PHE H 4.000 . 5.500 4.155 4.053 4.445 . 0 0 "[ . 1 . 2]" 1
14 1 27 VAL MG2 1 46 PHE H 4.000 . 5.500 3.512 3.331 3.621 . 0 0 "[ . 1 . 2]" 1
15 1 22 VAL MG1 1 30 TRP HH2 4.000 . 5.500 4.711 4.700 4.719 . 0 0 "[ . 1 . 2]" 1
16 1 7 VAL MG1 1 11 ASP HA 4.000 . 5.500 4.647 4.637 4.658 . 0 0 "[ . 1 . 2]" 1
17 1 12 SER H 1 16 ILE MD 3.000 . 3.800 2.369 2.110 2.581 . 0 0 "[ . 1 . 2]" 1
18 1 17 ALA HA 1 45 LEU HB3 4.000 . 5.000 5.170 5.156 5.200 0.200 6 0 "[ . 1 . 2]" 1
19 1 17 ALA MB 1 24 ILE HA 4.000 . 5.500 3.383 3.354 3.412 . 0 0 "[ . 1 . 2]" 1
20 1 24 ILE HA 1 28 MET QG 4.000 . 5.000 4.359 4.259 4.470 . 0 0 "[ . 1 . 2]" 1
21 1 25 LYS H 1 27 VAL H 4.000 . 5.000 3.847 3.797 3.881 . 0 0 "[ . 1 . 2]" 1
22 1 26 ASP H 1 29 ARG QB 4.000 . 5.000 4.240 4.191 4.309 . 0 0 "[ . 1 . 2]" 1
23 1 23 ASN QB 1 26 ASP H 1.800 . 5.000 2.248 2.113 2.418 . 0 0 "[ . 1 . 2]" 1
24 1 26 ASP HA 1 30 TRP HH2 4.000 . 5.000 4.734 4.680 4.778 . 0 0 "[ . 1 . 2]" 1
25 1 26 ASP HA 1 29 ARG QB 3.000 . 3.300 1.943 1.871 2.040 . 0 0 "[ . 1 . 2]" 1
26 1 17 ALA HA 1 27 VAL MG2 4.000 . 5.500 4.667 4.644 4.719 . 0 0 "[ . 1 . 2]" 1
27 1 25 LYS QG 1 27 VAL H 4.000 . 5.000 4.101 3.999 4.493 . 0 0 "[ . 1 . 2]" 1
28 1 23 ASN QB 1 27 VAL H 4.000 . 5.000 4.063 3.992 4.135 . 0 0 "[ . 1 . 2]" 1
29 1 27 VAL HA 1 44 THR MG 4.000 . 5.500 3.333 3.196 3.418 . 0 0 "[ . 1 . 2]" 1
30 1 27 VAL HA 1 45 LEU HA 4.000 . 5.000 4.193 4.113 4.276 . 0 0 "[ . 1 . 2]" 1
31 1 28 MET HA 1 28 MET ME 4.000 . 5.500 4.230 3.806 4.568 . 0 0 "[ . 1 . 2]" 1
32 1 25 LYS QB 1 28 MET H 4.000 . 5.000 4.585 4.559 4.634 . 0 0 "[ . 1 . 2]" 1
33 1 26 ASP QB 1 30 TRP HE1 4.000 . 5.000 4.354 4.265 4.445 . 0 0 "[ . 1 . 2]" 1
34 1 32 SER HA 1 34 THR MG 4.000 . 5.500 4.466 3.968 4.613 . 0 0 "[ . 1 . 2]" 1
35 1 34 THR HB 1 43 LEU MD2 4.000 . 5.500 3.635 3.298 3.843 . 0 0 "[ . 1 . 2]" 1
36 1 37 LEU H 1 37 LEU HB2 3.000 . 3.300 2.359 2.335 2.445 . 0 0 "[ . 1 . 2]" 1
37 1 38 GLN H 1 39 PRO HA 4.000 . 5.000 5.206 5.198 5.213 0.213 7 0 "[ . 1 . 2]" 1
38 1 39 PRO QB 1 40 GLY H 4.000 . 5.000 3.857 3.842 3.868 . 0 0 "[ . 1 . 2]" 1
39 1 17 ALA MB 1 45 LEU MD2 4.000 . 6.000 3.058 3.009 3.095 . 0 0 "[ . 1 . 2]" 1
40 1 2 SER QB 1 45 LEU H 4.000 . 5.000 4.344 3.746 4.461 . 0 0 "[ . 1 . 2]" 1
41 1 22 VAL HB 1 47 VAL MG2 4.000 . 5.500 1.715 1.705 1.722 0.095 8 0 "[ . 1 . 2]" 1
42 1 2 SER H 1 46 PHE QE 4.000 . 5.000 4.241 3.708 4.504 . 0 0 "[ . 1 . 2]" 1
43 1 2 SER H 1 3 ILE H 4.000 . 5.000 4.478 4.350 4.590 . 0 0 "[ . 1 . 2]" 1
44 1 1 ASP QB 1 2 SER H 3.000 . 3.300 2.370 2.013 2.893 . 0 0 "[ . 1 . 2]" 1
45 1 2 SER H 1 2 SER HB3 3.000 . 3.300 2.922 2.633 3.211 . 0 0 "[ . 1 . 2]" 1
46 1 2 SER HA 1 46 PHE QD 4.000 . 5.000 2.742 2.504 3.358 . 0 0 "[ . 1 . 2]" 1
47 1 2 SER HB3 1 46 PHE QE 4.000 . 5.000 2.116 1.952 2.335 . 0 0 "[ . 1 . 2]" 1
48 1 3 ILE MD 1 45 LEU MD1 3.000 . 4.300 2.996 2.989 3.007 . 0 0 "[ . 1 . 2]" 1
49 1 3 ILE MD 1 20 HIS HE1 4.000 . 5.500 4.608 4.529 4.624 . 0 0 "[ . 1 . 2]" 1
50 1 3 ILE H 1 3 ILE MD 4.000 . 5.500 3.840 3.724 3.908 . 0 0 "[ . 1 . 2]" 1
51 1 3 ILE MD 1 47 VAL MG2 3.000 . 4.300 2.984 2.959 2.997 . 0 0 "[ . 1 . 2]" 1
52 1 3 ILE MD 1 22 VAL MG1 3.000 . 4.300 2.701 2.649 2.773 . 0 0 "[ . 1 . 2]" 1
53 1 3 ILE HA 1 3 ILE MG 3.000 . 3.800 2.463 2.417 2.489 . 0 0 "[ . 1 . 2]" 1
54 1 3 ILE MG 1 4 THR H 4.000 . 5.500 2.410 2.283 2.622 . 0 0 "[ . 1 . 2]" 1
55 1 3 ILE H 1 3 ILE MG 4.000 . 5.500 3.759 3.740 3.777 . 0 0 "[ . 1 . 2]" 1
56 1 3 ILE MG 1 47 VAL MG2 4.000 . 6.000 3.930 3.889 3.975 . 0 0 "[ . 1 . 2]" 1
57 1 3 ILE MG 1 22 VAL MG1 4.000 . 6.000 4.197 4.175 4.209 . 0 0 "[ . 1 . 2]" 1
58 1 3 ILE HA 1 4 THR H 3.000 . 3.300 2.254 2.208 2.294 . 0 0 "[ . 1 . 2]" 1
59 1 3 ILE H 1 3 ILE HB 3.000 . 3.300 2.417 2.376 2.460 . 0 0 "[ . 1 . 2]" 1
60 1 2 SER HB2 1 3 ILE H 3.000 . 3.300 3.052 2.435 3.298 . 0 0 "[ . 1 . 2]" 1
61 1 3 ILE H 1 3 ILE QG 3.000 . 3.300 2.527 2.425 2.616 . 0 0 "[ . 1 . 2]" 1
62 1 2 SER HB3 1 3 ILE H 4.000 . 5.000 4.165 3.457 4.328 . 0 0 "[ . 1 . 2]" 1
63 1 3 ILE H 1 3 ILE HA 2.400 . 2.700 2.927 2.924 2.928 0.228 8 0 "[ . 1 . 2]" 1
64 1 4 THR MG 1 42 LYS QB 3.000 . 3.800 1.787 1.733 1.911 0.067 4 0 "[ . 1 . 2]" 1
65 1 4 THR HB 1 4 THR MG 2.400 . 3.200 2.119 2.105 2.151 . 0 0 "[ . 1 . 2]" 1
66 1 4 THR MG 1 5 TYR HA 4.000 . 5.500 4.070 3.643 4.512 . 0 0 "[ . 1 . 2]" 1
67 1 4 THR MG 1 44 THR HA 4.000 . 5.500 3.884 3.507 4.414 . 0 0 "[ . 1 . 2]" 1
68 1 4 THR HA 1 4 THR MG 3.000 . 3.800 2.242 2.062 2.466 . 0 0 "[ . 1 . 2]" 1
69 1 4 THR H 1 4 THR MG 4.000 . 5.500 3.916 3.832 3.968 . 0 0 "[ . 1 . 2]" 1
70 1 4 THR MG 1 42 LYS H 1.800 . 5.500 4.606 4.592 4.619 . 0 0 "[ . 1 . 2]" 1
71 1 4 THR MG 1 5 TYR H 4.000 . 5.500 2.909 2.736 3.030 . 0 0 "[ . 1 . 2]" 1
72 1 3 ILE MG 1 4 THR HB 4.000 . 5.500 4.599 4.497 4.632 . 0 0 "[ . 1 . 2]" 1
73 1 4 THR HB 1 5 TYR H 4.000 . 5.000 4.252 4.090 4.410 . 0 0 "[ . 1 . 2]" 1
74 1 3 ILE HB 1 4 THR H 4.000 . 5.000 4.107 4.040 4.231 . 0 0 "[ . 1 . 2]" 1
75 1 4 THR H 1 4 THR HB 3.000 . 3.300 2.836 2.580 3.055 . 0 0 "[ . 1 . 2]" 1
76 1 5 TYR QE 1 7 VAL MG2 3.000 . 3.800 1.983 1.942 2.038 . 0 0 "[ . 1 . 2]" 1
77 1 5 TYR QE 1 16 ILE QG 3.000 . 3.300 2.654 2.643 2.661 . 0 0 "[ . 1 . 2]" 1
78 1 5 TYR QE 1 7 VAL HA 4.000 . 5.000 1.910 1.844 1.982 . 0 0 "[ . 1 . 2]" 1
79 1 5 TYR QD 1 45 LEU MD1 3.000 . 3.800 1.810 1.766 1.845 0.034 20 0 "[ . 1 . 2]" 1
80 1 5 TYR QD 1 16 ILE MG 3.000 . 3.800 2.530 2.444 2.661 . 0 0 "[ . 1 . 2]" 1
81 1 5 TYR QD 1 7 VAL MG2 3.000 . 3.800 3.007 2.994 3.024 . 0 0 "[ . 1 . 2]" 1
82 1 5 TYR QD 1 45 LEU HG 4.000 . 5.000 2.035 1.987 2.126 . 0 0 "[ . 1 . 2]" 1
83 1 5 TYR QD 1 7 VAL HA 4.000 . 5.000 3.076 3.043 3.124 . 0 0 "[ . 1 . 2]" 1
84 1 5 TYR HA 1 5 TYR QD 4.000 . 5.000 3.544 3.520 3.565 . 0 0 "[ . 1 . 2]" 1
85 1 5 TYR QB 1 6 ARG H 4.000 . 5.000 3.161 3.064 3.229 . 0 0 "[ . 1 . 2]" 1
86 1 5 TYR QB 1 43 LEU H 4.000 . 5.000 4.312 4.212 4.427 . 0 0 "[ . 1 . 2]" 1
87 1 5 TYR QB 1 16 ILE MG 4.000 . 5.500 2.640 2.479 2.918 . 0 0 "[ . 1 . 2]" 1
88 1 5 TYR QB 1 45 LEU MD1 3.000 . 3.800 1.751 1.692 1.819 0.108 17 0 "[ . 1 . 2]" 1
89 1 5 TYR H 1 44 THR HA 4.000 . 5.000 4.297 4.256 4.337 . 0 0 "[ . 1 . 2]" 1
90 1 4 THR HA 1 5 TYR H 3.000 . 3.300 2.211 2.201 2.221 . 0 0 "[ . 1 . 2]" 1
91 1 5 TYR H 1 5 TYR QB 3.000 . 3.300 2.620 2.594 2.647 . 0 0 "[ . 1 . 2]" 1
92 1 5 TYR H 1 43 LEU H 4.000 . 5.000 2.291 2.199 2.436 . 0 0 "[ . 1 . 2]" 1
93 1 6 ARG H 1 6 ARG QB 3.000 . 3.300 2.328 2.148 2.661 . 0 0 "[ . 1 . 2]" 1
94 1 5 TYR HA 1 6 ARG H 2.400 . 2.700 2.194 2.176 2.210 . 0 0 "[ . 1 . 2]" 1
95 1 7 VAL MG1 1 16 ILE MD 4.000 . 6.000 2.415 2.268 2.508 . 0 0 "[ . 1 . 2]" 1
96 1 7 VAL MG1 1 11 ASP HB3 3.000 . 3.800 2.833 2.733 3.016 . 0 0 "[ . 1 . 2]" 1
97 1 7 VAL MG1 1 11 ASP HB2 3.000 . 3.800 2.315 2.242 2.510 . 0 0 "[ . 1 . 2]" 1
98 1 7 VAL HA 1 7 VAL MG1 3.000 . 3.800 2.143 2.116 2.164 . 0 0 "[ . 1 . 2]" 1
99 1 7 VAL MG1 1 38 GLN HA 4.000 . 5.500 4.480 4.347 4.585 . 0 0 "[ . 1 . 2]" 1
100 1 7 VAL MG1 1 11 ASP H 4.000 . 5.500 4.039 3.982 4.281 . 0 0 "[ . 1 . 2]" 1
101 1 7 VAL MG1 1 41 ASP H 4.000 . 5.500 4.744 4.723 4.758 . 0 0 "[ . 1 . 2]" 1
102 1 7 VAL H 1 7 VAL MG1 4.000 . 5.500 3.733 3.722 3.764 . 0 0 "[ . 1 . 2]" 1
103 1 7 VAL MG1 1 38 GLN H 4.000 . 5.500 4.480 4.407 4.523 . 0 0 "[ . 1 . 2]" 1
104 1 7 VAL MG1 1 8 ARG H 3.000 . 3.800 3.039 3.019 3.062 . 0 0 "[ . 1 . 2]" 1
105 1 7 VAL MG2 1 37 LEU HB3 3.000 . 3.800 3.261 3.235 3.282 . 0 0 "[ . 1 . 2]" 1
106 1 7 VAL HB 1 7 VAL MG2 2.400 . 3.200 2.110 2.109 2.112 . 0 0 "[ . 1 . 2]" 1
107 1 7 VAL MG2 1 41 ASP HB3 4.000 . 5.500 3.963 3.588 4.449 . 0 0 "[ . 1 . 2]" 1
108 1 7 VAL MG2 1 41 ASP HB2 4.000 . 5.500 4.056 3.773 4.260 . 0 0 "[ . 1 . 2]" 1
109 1 7 VAL HA 1 7 VAL MG2 3.000 . 3.800 2.460 2.432 2.489 . 0 0 "[ . 1 . 2]" 1
110 1 7 VAL MG2 1 42 LYS HA 1.800 . 5.500 3.976 3.769 4.197 . 0 0 "[ . 1 . 2]" 1
111 1 7 VAL MG2 1 41 ASP H 4.000 . 5.500 3.924 3.818 3.983 . 0 0 "[ . 1 . 2]" 1
112 1 7 VAL H 1 7 VAL MG2 3.000 . 3.800 2.015 1.965 2.158 . 0 0 "[ . 1 . 2]" 1
113 1 7 VAL MG2 1 40 GLY H 4.000 . 5.500 4.537 4.472 4.577 . 0 0 "[ . 1 . 2]" 1
114 1 7 VAL MG2 1 16 ILE MD 3.000 . 4.300 3.018 3.003 3.039 . 0 0 "[ . 1 . 2]" 1
115 1 7 VAL MG2 1 13 LEU MD2 3.000 . 4.300 3.075 3.066 3.087 . 0 0 "[ . 1 . 2]" 1
116 1 7 VAL MG2 1 37 LEU MD1 4.000 . 6.000 3.100 2.729 3.365 . 0 0 "[ . 1 . 2]" 1
117 1 7 VAL HA 1 8 ARG H 3.000 . 3.300 2.203 2.188 2.212 . 0 0 "[ . 1 . 2]" 1
118 1 7 VAL HB 1 40 GLY H 3.000 . 3.300 3.381 3.350 3.415 0.115 3 0 "[ . 1 . 2]" 1
119 1 7 VAL H 1 7 VAL HB 3.000 . 3.300 2.627 2.593 2.674 . 0 0 "[ . 1 . 2]" 1
120 1 7 VAL HB 1 41 ASP H 4.000 . 5.000 3.280 3.245 3.302 . 0 0 "[ . 1 . 2]" 1
121 1 6 ARG HA 1 7 VAL H 2.400 . 2.700 2.113 2.096 2.144 . 0 0 "[ . 1 . 2]" 1
122 1 7 VAL H 1 40 GLY H 4.000 . 5.000 3.767 3.622 3.852 . 0 0 "[ . 1 . 2]" 1
123 1 7 VAL H 1 42 LYS HA 4.000 . 5.000 3.509 3.285 3.764 . 0 0 "[ . 1 . 2]" 1
124 1 8 ARG H 1 8 ARG HB2 3.000 . 3.300 2.355 2.233 2.762 . 0 0 "[ . 1 . 2]" 1
125 1 8 ARG H 1 11 ASP HB2 4.000 . 5.000 2.420 2.101 2.604 . 0 0 "[ . 1 . 2]" 1
126 1 8 ARG H 1 11 ASP HB3 4.000 . 5.000 3.181 3.016 3.280 . 0 0 "[ . 1 . 2]" 1
127 1 8 ARG H 1 9 LYS H 4.000 . 5.000 4.608 4.597 4.615 . 0 0 "[ . 1 . 2]" 1
128 1 7 VAL MG2 1 8 ARG H 4.000 . 5.500 4.289 4.261 4.312 . 0 0 "[ . 1 . 2]" 1
129 1 9 LYS H 1 39 PRO QB 4.000 . 5.000 2.689 2.420 3.032 . 0 0 "[ . 1 . 2]" 1
130 1 9 LYS H 1 39 PRO HA 4.000 . 5.000 3.395 3.191 3.613 . 0 0 "[ . 1 . 2]" 1
131 1 9 LYS H 1 9 LYS QB 3.000 . 3.300 2.543 2.371 2.731 . 0 0 "[ . 1 . 2]" 1
132 1 8 ARG HA 1 9 LYS H 3.000 . 3.300 2.420 2.406 2.435 . 0 0 "[ . 1 . 2]" 1
133 1 9 LYS HA 1 11 ASP H 4.000 . 5.000 3.282 3.231 3.514 . 0 0 "[ . 1 . 2]" 1
134 1 9 LYS HA 1 10 GLY H 3.000 . 3.300 2.225 2.213 2.241 . 0 0 "[ . 1 . 2]" 1
135 1 10 GLY H 1 11 ASP H 3.000 . 3.300 2.662 2.575 2.934 . 0 0 "[ . 1 . 2]" 1
136 1 9 LYS QB 1 10 GLY H 3.000 . 3.300 2.998 2.973 3.022 . 0 0 "[ . 1 . 2]" 1
137 1 10 GLY QA 1 11 ASP H 4.000 . 5.000 2.932 2.807 2.960 . 0 0 "[ . 1 . 2]" 1
138 1 11 ASP H 1 11 ASP HB2 3.000 . 3.300 2.364 2.325 2.427 . 0 0 "[ . 1 . 2]" 1
139 1 11 ASP HA 1 12 SER H 3.000 . 3.300 2.265 2.185 2.343 . 0 0 "[ . 1 . 2]" 1
140 1 12 SER H 1 13 LEU H 4.000 . 5.000 4.453 4.373 4.545 . 0 0 "[ . 1 . 2]" 1
141 1 12 SER H 1 12 SER QB 3.000 . 3.300 2.507 2.282 2.942 . 0 0 "[ . 1 . 2]" 1
142 1 11 ASP HB3 1 12 SER H 4.000 . 5.000 2.978 2.703 3.342 . 0 0 "[ . 1 . 2]" 1
143 1 11 ASP HB2 1 12 SER H 4.000 . 5.000 4.085 3.895 4.259 . 0 0 "[ . 1 . 2]" 1
144 1 11 ASP H 1 12 SER H 4.000 . 5.000 4.605 4.517 4.634 . 0 0 "[ . 1 . 2]" 1
145 1 13 LEU H 1 14 SER H 4.000 . 5.000 2.999 2.911 3.024 . 0 0 "[ . 1 . 2]" 1
146 1 7 VAL MG2 1 13 LEU MD1 3.000 . 4.300 2.696 2.645 2.787 . 0 0 "[ . 1 . 2]" 1
147 1 7 VAL MG1 1 13 LEU MD1 3.000 . 4.300 3.103 3.096 3.115 . 0 0 "[ . 1 . 2]" 1
148 1 13 LEU MD1 1 24 ILE MG 3.000 . 4.300 2.569 2.509 2.624 . 0 0 "[ . 1 . 2]" 1
149 1 13 LEU QB 1 14 SER H 4.000 . 5.000 2.343 2.319 2.396 . 0 0 "[ . 1 . 2]" 1
150 1 13 LEU HA 1 14 SER H 4.000 . 5.000 3.584 3.582 3.588 . 0 0 "[ . 1 . 2]" 1
151 1 14 SER H 1 14 SER QB 3.000 . 3.300 2.476 2.085 2.890 . 0 0 "[ . 1 . 2]" 1
152 1 14 SER HA 1 18 LYS H 4.000 . 5.000 4.347 4.311 4.373 . 0 0 "[ . 1 . 2]" 1
153 1 14 SER HA 1 17 ALA MB 4.000 . 5.500 2.391 2.302 2.449 . 0 0 "[ . 1 . 2]" 1
154 1 15 SER H 1 15 SER QB 3.000 . 3.300 2.262 2.140 2.415 . 0 0 "[ . 1 . 2]" 1
155 1 16 ILE MG 1 45 LEU MD1 3.000 . 4.300 1.982 1.899 2.087 . 0 0 "[ . 1 . 2]" 1
156 1 16 ILE HA 1 16 ILE MG 3.000 . 3.800 2.485 2.428 2.623 . 0 0 "[ . 1 . 2]" 1
157 1 16 ILE MG 1 20 HIS HE1 3.000 . 3.800 2.949 2.842 3.085 . 0 0 "[ . 1 . 2]" 1
158 1 16 ILE MG 1 20 HIS HD2 4.000 . 5.500 3.251 3.134 3.309 . 0 0 "[ . 1 . 2]" 1
159 1 16 ILE H 1 16 ILE MG 4.000 . 5.500 3.708 3.608 3.737 . 0 0 "[ . 1 . 2]" 1
160 1 16 ILE MG 1 45 LEU MD2 4.000 . 6.000 2.593 2.384 2.776 . 0 0 "[ . 1 . 2]" 1
161 1 16 ILE MG 1 43 LEU MD1 4.000 . 6.000 4.104 3.926 4.171 . 0 0 "[ . 1 . 2]" 1
162 1 11 ASP HB3 1 16 ILE MD 3.000 . 3.800 1.855 1.736 1.911 0.064 8 0 "[ . 1 . 2]" 1
163 1 11 ASP HB2 1 16 ILE MD 3.000 . 3.800 3.034 2.822 3.149 . 0 0 "[ . 1 . 2]" 1
164 1 16 ILE HA 1 16 ILE MD 4.000 . 5.500 3.537 3.419 3.595 . 0 0 "[ . 1 . 2]" 1
165 1 7 VAL HA 1 16 ILE MD 3.000 . 3.800 2.689 2.465 2.853 . 0 0 "[ . 1 . 2]" 1
166 1 13 LEU HA 1 16 ILE MD 3.000 . 3.800 2.252 2.028 2.622 . 0 0 "[ . 1 . 2]" 1
167 1 11 ASP HA 1 16 ILE MD 4.000 . 5.500 3.358 3.125 3.524 . 0 0 "[ . 1 . 2]" 1
168 1 5 TYR QD 1 16 ILE MD 4.000 . 5.500 3.442 3.280 3.536 . 0 0 "[ . 1 . 2]" 1
169 1 5 TYR QE 1 16 ILE MD 3.000 . 3.800 1.760 1.733 1.806 0.067 4 0 "[ . 1 . 2]" 1
170 1 16 ILE MD 1 17 ALA H 4.000 . 5.500 4.075 3.985 4.335 . 0 0 "[ . 1 . 2]" 1
171 1 16 ILE H 1 16 ILE MD 3.000 . 3.800 2.650 2.507 2.848 . 0 0 "[ . 1 . 2]" 1
172 1 8 ARG H 1 16 ILE MD 4.000 . 5.500 3.791 3.494 3.978 . 0 0 "[ . 1 . 2]" 1
173 1 16 ILE MD 1 43 LEU MD1 4.000 . 6.000 3.828 3.761 3.908 . 0 0 "[ . 1 . 2]" 1
174 1 16 ILE HA 1 17 ALA H 4.000 . 5.000 3.578 3.574 3.581 . 0 0 "[ . 1 . 2]" 1
175 1 16 ILE HA 1 20 HIS HD2 4.000 . 5.000 5.069 5.052 5.084 0.084 10 0 "[ . 1 . 2]" 1
176 1 13 LEU HA 1 16 ILE HB 4.000 . 5.000 2.878 2.755 3.047 . 0 0 "[ . 1 . 2]" 1
177 1 15 SER HA 1 16 ILE H 3.000 . 3.300 3.515 3.502 3.524 0.224 17 0 "[ . 1 . 2]" 1
178 1 16 ILE H 1 16 ILE HB 3.000 . 3.300 2.328 2.199 2.383 . 0 0 "[ . 1 . 2]" 1
179 1 15 SER QB 1 16 ILE H 4.000 . 5.000 2.533 2.309 3.387 . 0 0 "[ . 1 . 2]" 1
180 1 12 SER HA 1 16 ILE H 4.000 . 5.000 4.865 4.801 4.930 . 0 0 "[ . 1 . 2]" 1
181 1 15 SER H 1 16 ILE H 3.000 . 3.300 2.767 2.721 2.820 . 0 0 "[ . 1 . 2]" 1
182 1 17 ALA MB 1 23 ASN HA 4.000 . 5.500 3.541 3.448 3.622 . 0 0 "[ . 1 . 2]" 1
183 1 17 ALA MB 1 18 LYS H 3.000 . 3.800 2.500 2.470 2.543 . 0 0 "[ . 1 . 2]" 1
184 1 17 ALA MB 1 24 ILE H 4.000 . 5.500 2.492 2.440 2.536 . 0 0 "[ . 1 . 2]" 1
185 1 17 ALA MB 1 24 ILE MD 4.000 . 6.000 1.841 1.822 1.856 . 0 0 "[ . 1 . 2]" 1
186 1 17 ALA MB 1 22 VAL MG2 3.000 . 4.300 2.127 2.089 2.165 . 0 0 "[ . 1 . 2]" 1
187 1 17 ALA H 1 18 LYS H 3.000 . 3.300 2.841 2.816 2.858 . 0 0 "[ . 1 . 2]" 1
188 1 17 ALA HA 1 22 VAL H 4.000 . 5.000 3.420 3.379 3.477 . 0 0 "[ . 1 . 2]" 1
189 1 17 ALA HA 1 19 ARG H 4.000 . 5.000 4.201 4.155 4.235 . 0 0 "[ . 1 . 2]" 1
190 1 16 ILE MG 1 17 ALA HA 4.000 . 5.500 3.286 3.036 3.396 . 0 0 "[ . 1 . 2]" 1
191 1 17 ALA HA 1 22 VAL MG2 3.000 . 3.800 1.692 1.659 1.717 0.141 2 0 "[ . 1 . 2]" 1
192 1 16 ILE MG 1 17 ALA H 4.000 . 5.500 3.062 2.745 3.193 . 0 0 "[ . 1 . 2]" 1
193 1 17 ALA H 1 17 ALA MB 3.000 . 3.800 2.086 2.074 2.097 . 0 0 "[ . 1 . 2]" 1
194 1 14 SER HA 1 17 ALA H 4.000 . 5.000 3.384 3.336 3.425 . 0 0 "[ . 1 . 2]" 1
195 1 16 ILE HB 1 17 ALA H 4.000 . 5.000 2.634 2.591 2.778 . 0 0 "[ . 1 . 2]" 1
196 1 17 ALA HA 1 18 LYS H 4.000 . 5.000 3.583 3.575 3.588 . 0 0 "[ . 1 . 2]" 1
197 1 18 LYS HA 1 21 GLY H 4.000 . 5.000 2.939 2.898 2.982 . 0 0 "[ . 1 . 2]" 1
198 1 19 ARG H 1 19 ARG QB 3.000 . 3.300 2.200 2.058 2.498 . 0 0 "[ . 1 . 2]" 1
199 1 16 ILE HA 1 19 ARG H 4.000 . 5.000 3.336 3.272 3.399 . 0 0 "[ . 1 . 2]" 1
200 1 19 ARG H 1 20 HIS H 4.000 . 5.000 2.736 2.723 2.745 . 0 0 "[ . 1 . 2]" 1
201 1 20 HIS HE1 1 45 LEU MD1 4.000 . 5.500 2.719 2.688 2.758 . 0 0 "[ . 1 . 2]" 1
202 1 20 HIS HD2 1 45 LEU MD1 4.000 . 5.500 2.883 2.874 2.899 . 0 0 "[ . 1 . 2]" 1
203 1 20 HIS HD2 1 22 VAL MG1 1.800 . 5.500 3.670 3.596 3.730 . 0 0 "[ . 1 . 2]" 1
204 1 20 HIS HA 1 20 HIS HD2 4.000 . 5.000 4.622 4.612 4.636 . 0 0 "[ . 1 . 2]" 1
205 1 20 HIS H 1 20 HIS HB2 3.000 . 3.300 3.179 3.157 3.192 . 0 0 "[ . 1 . 2]" 1
206 1 17 ALA HA 1 20 HIS H 4.000 . 5.000 3.468 3.440 3.518 . 0 0 "[ . 1 . 2]" 1
207 1 19 ARG QB 1 20 HIS H 4.000 . 5.000 2.792 2.722 2.900 . 0 0 "[ . 1 . 2]" 1
208 1 19 ARG HA 1 20 HIS H 4.000 . 5.000 3.524 3.517 3.528 . 0 0 "[ . 1 . 2]" 1
209 1 20 HIS HB2 1 21 GLY H 4.000 . 5.000 3.908 3.868 3.932 . 0 0 "[ . 1 . 2]" 1
210 1 20 HIS HB2 1 45 LEU MD1 4.000 . 5.500 4.003 3.942 4.044 . 0 0 "[ . 1 . 2]" 1
211 1 20 HIS HB3 1 45 LEU MD1 4.000 . 5.500 4.227 4.149 4.282 . 0 0 "[ . 1 . 2]" 1
212 1 20 HIS HB3 1 21 GLY H 4.000 . 5.000 4.658 4.645 4.665 . 0 0 "[ . 1 . 2]" 1
213 1 21 GLY H 1 21 GLY QA 2.400 . 2.700 2.244 2.243 2.246 . 0 0 "[ . 1 . 2]" 1
214 1 20 HIS HA 1 21 GLY H 4.000 . 5.000 3.214 3.197 3.236 . 0 0 "[ . 1 . 2]" 1
215 1 20 HIS H 1 21 GLY H 3.000 . 3.300 2.308 2.281 2.336 . 0 0 "[ . 1 . 2]" 1
216 1 21 GLY H 1 22 VAL MG2 4.000 . 5.500 3.315 3.236 3.351 . 0 0 "[ . 1 . 2]" 1
217 1 17 ALA HA 1 21 GLY H 4.000 . 5.000 4.777 4.739 4.827 . 0 0 "[ . 1 . 2]" 1
218 1 21 GLY H 1 22 VAL H 3.000 . 3.300 2.888 2.858 2.910 . 0 0 "[ . 1 . 2]" 1
219 1 21 GLY H 1 22 VAL MG1 4.000 . 5.500 4.599 4.587 4.613 . 0 0 "[ . 1 . 2]" 1
220 1 21 GLY QA 1 22 VAL H 3.000 . 3.300 2.601 2.594 2.610 . 0 0 "[ . 1 . 2]" 1
221 1 22 VAL HA 1 22 VAL MG2 3.000 . 3.800 3.120 3.112 3.127 . 0 0 "[ . 1 . 2]" 1
222 1 22 VAL H 1 22 VAL MG2 3.000 . 3.800 1.844 1.821 1.894 . 0 0 "[ . 1 . 2]" 1
223 1 22 VAL MG2 1 23 ASN H 4.000 . 5.500 3.775 3.757 3.786 . 0 0 "[ . 1 . 2]" 1
224 1 22 VAL MG2 1 24 ILE MD 3.000 . 4.300 2.988 2.981 2.995 . 0 0 "[ . 1 . 2]" 1
225 1 16 ILE MG 1 22 VAL MG2 4.000 . 6.000 3.823 3.657 3.926 . 0 0 "[ . 1 . 2]" 1
226 1 22 VAL MG2 1 45 LEU MD1 3.000 . 4.300 3.030 3.017 3.038 . 0 0 "[ . 1 . 2]" 1
227 1 20 HIS HB2 1 22 VAL MG1 4.000 . 5.500 2.268 2.185 2.314 . 0 0 "[ . 1 . 2]" 1
228 1 20 HIS HB3 1 22 VAL MG1 4.000 . 5.500 3.433 3.363 3.480 . 0 0 "[ . 1 . 2]" 1
229 1 22 VAL MG1 1 48 LYS HA 4.000 . 5.500 3.076 2.500 3.540 . 0 0 "[ . 1 . 2]" 1
230 1 22 VAL HA 1 22 VAL MG1 3.000 . 3.800 2.168 2.128 2.186 . 0 0 "[ . 1 . 2]" 1
231 1 22 VAL H 1 22 VAL MG1 4.000 . 5.500 3.282 3.271 3.297 . 0 0 "[ . 1 . 2]" 1
232 1 22 VAL MG1 1 23 ASN H 4.000 . 5.500 3.082 3.042 3.134 . 0 0 "[ . 1 . 2]" 1
233 1 22 VAL HB 1 23 ASN H 3.000 . 3.300 2.299 2.284 2.318 . 0 0 "[ . 1 . 2]" 1
234 1 20 HIS HA 1 22 VAL H 4.000 . 5.000 5.020 5.002 5.031 0.031 15 0 "[ . 1 . 2]" 1
235 1 17 ALA MB 1 22 VAL H 4.000 . 5.500 2.832 2.758 2.942 . 0 0 "[ . 1 . 2]" 1
236 1 20 HIS H 1 22 VAL H 4.000 . 5.000 3.564 3.543 3.600 . 0 0 "[ . 1 . 2]" 1
237 1 22 VAL H 1 23 ASN H 4.000 . 5.000 4.520 4.517 4.523 . 0 0 "[ . 1 . 2]" 1
238 1 17 ALA MB 1 23 ASN H 4.000 . 5.500 4.137 4.088 4.207 . 0 0 "[ . 1 . 2]" 1
239 1 23 ASN H 1 23 ASN QB 3.000 . 3.300 2.369 2.241 2.814 . 0 0 "[ . 1 . 2]" 1
240 1 24 ILE HA 1 24 ILE MD 4.000 . 5.500 1.767 1.752 1.786 0.048 5 0 "[ . 1 . 2]" 1
241 1 24 ILE MD 1 25 LYS H 4.000 . 5.500 4.583 4.567 4.593 . 0 0 "[ . 1 . 2]" 1
242 1 24 ILE H 1 24 ILE MD 4.000 . 5.500 3.057 3.024 3.088 . 0 0 "[ . 1 . 2]" 1
243 1 24 ILE MD 1 45 LEU MD2 4.000 . 6.000 2.072 2.038 2.110 . 0 0 "[ . 1 . 2]" 1
244 1 24 ILE MG 1 28 MET QG 4.000 . 5.500 2.688 2.627 2.784 . 0 0 "[ . 1 . 2]" 1
245 1 24 ILE MG 1 25 LYS H 4.000 . 5.500 3.884 3.846 3.953 . 0 0 "[ . 1 . 2]" 1
246 1 24 ILE H 1 24 ILE MG 4.000 . 5.500 3.751 3.745 3.756 . 0 0 "[ . 1 . 2]" 1
247 1 24 ILE MG 1 43 LEU MD1 4.000 . 6.000 3.805 3.545 3.884 . 0 0 "[ . 1 . 2]" 1
248 1 24 ILE H 1 24 ILE QG 3.000 . 3.300 1.858 1.839 1.877 . 0 0 "[ . 1 . 2]" 1
249 1 24 ILE QG 1 25 LYS H 4.000 . 5.000 4.078 4.049 4.127 . 0 0 "[ . 1 . 2]" 1
250 1 13 LEU HA 1 24 ILE QG 4.000 . 5.000 3.939 3.910 3.973 . 0 0 "[ . 1 . 2]" 1
251 1 24 ILE HA 1 27 VAL HB 3.000 . 3.300 2.513 2.201 2.609 . 0 0 "[ . 1 . 2]" 1
252 1 24 ILE HA 1 27 VAL H 4.000 . 5.000 2.845 2.789 2.878 . 0 0 "[ . 1 . 2]" 1
253 1 24 ILE HA 1 26 ASP H 4.000 . 5.000 4.074 3.983 4.177 . 0 0 "[ . 1 . 2]" 1
254 1 23 ASN QB 1 24 ILE H 4.000 . 5.000 3.764 3.676 3.818 . 0 0 "[ . 1 . 2]" 1
255 1 24 ILE H 1 25 LYS H 4.000 . 5.000 2.781 2.762 2.798 . 0 0 "[ . 1 . 2]" 1
256 1 25 LYS H 1 26 ASP H 4.000 . 5.000 2.603 2.533 2.671 . 0 0 "[ . 1 . 2]" 1
257 1 25 LYS H 1 25 LYS QB 3.000 . 3.300 2.664 2.125 2.841 . 0 0 "[ . 1 . 2]" 1
258 1 24 ILE HA 1 25 LYS H 4.000 . 5.000 3.497 3.484 3.509 . 0 0 "[ . 1 . 2]" 1
259 1 26 ASP H 1 27 VAL H 3.000 . 3.300 2.509 2.472 2.546 . 0 0 "[ . 1 . 2]" 1
260 1 26 ASP QB 1 27 VAL H 4.000 . 5.000 2.504 2.480 2.525 . 0 0 "[ . 1 . 2]" 1
261 1 25 LYS HA 1 26 ASP H 4.000 . 5.000 3.562 3.551 3.571 . 0 0 "[ . 1 . 2]" 1
262 1 27 VAL HA 1 27 VAL MG2 3.000 . 3.800 2.420 2.273 2.460 . 0 0 "[ . 1 . 2]" 1
263 1 27 VAL H 1 27 VAL MG2 3.000 . 3.800 1.884 1.801 2.249 . 0 0 "[ . 1 . 2]" 1
264 1 27 VAL MG2 1 28 MET H 4.000 . 5.500 3.698 3.649 3.876 . 0 0 "[ . 1 . 2]" 1
265 1 24 ILE MG 1 27 VAL MG2 3.000 . 4.300 2.721 2.650 2.956 . 0 0 "[ . 1 . 2]" 1
266 1 27 VAL MG2 1 47 VAL MG2 3.000 . 4.300 2.280 2.245 2.327 . 0 0 "[ . 1 . 2]" 1
267 1 27 VAL MG2 1 45 LEU MD2 3.000 . 4.300 1.921 1.848 1.961 . 0 0 "[ . 1 . 2]" 1
268 1 27 VAL MG1 1 28 MET QG 4.000 . 5.500 3.436 3.054 3.823 . 0 0 "[ . 1 . 2]" 1
269 1 27 VAL HA 1 27 VAL MG1 3.000 . 3.800 2.231 2.159 2.503 . 0 0 "[ . 1 . 2]" 1
270 1 27 VAL MG1 1 28 MET HA 4.000 . 5.500 3.739 3.257 3.867 . 0 0 "[ . 1 . 2]" 1
271 1 27 VAL H 1 27 VAL MG1 4.000 . 5.500 3.780 3.762 3.786 . 0 0 "[ . 1 . 2]" 1
272 1 27 VAL MG1 1 28 MET H 4.000 . 5.500 3.520 3.151 3.627 . 0 0 "[ . 1 . 2]" 1
273 1 27 VAL MG1 1 31 ASN HD22 4.000 . 5.500 2.694 1.772 2.985 0.028 18 0 "[ . 1 . 2]" 1
274 1 27 VAL H 1 28 MET H 4.000 . 5.000 2.744 2.701 2.781 . 0 0 "[ . 1 . 2]" 1
275 1 27 VAL H 1 27 VAL HB 3.000 . 3.300 2.641 2.432 2.697 . 0 0 "[ . 1 . 2]" 1
276 1 26 ASP HA 1 27 VAL H 1.800 . 3.300 3.513 3.508 3.516 0.216 16 0 "[ . 1 . 2]" 1
277 1 27 VAL HA 1 28 MET H 4.000 . 5.000 3.572 3.565 3.586 . 0 0 "[ . 1 . 2]" 1
278 1 28 MET H 1 28 MET QG 3.000 . 3.300 2.138 1.988 2.272 . 0 0 "[ . 1 . 2]" 1
279 1 25 LYS HA 1 28 MET H 4.000 . 5.000 3.058 2.982 3.104 . 0 0 "[ . 1 . 2]" 1
280 1 28 MET H 1 29 ARG H 4.000 . 5.000 2.456 2.420 2.533 . 0 0 "[ . 1 . 2]" 1
281 1 25 LYS HA 1 28 MET HB2 4.000 . 5.000 2.708 2.497 2.918 . 0 0 "[ . 1 . 2]" 1
282 1 27 VAL MG2 1 29 ARG H 4.000 . 5.500 4.779 4.764 4.829 . 0 0 "[ . 1 . 2]" 1
283 1 28 MET QB 1 29 ARG H 4.000 . 5.000 3.124 3.098 3.141 . 0 0 "[ . 1 . 2]" 1
284 1 26 ASP HA 1 29 ARG H 1.800 . 5.000 2.989 2.939 3.084 . 0 0 "[ . 1 . 2]" 1
285 1 27 VAL HA 1 29 ARG H 4.000 . 5.000 3.783 3.722 3.812 . 0 0 "[ . 1 . 2]" 1
286 1 30 TRP HZ3 1 44 THR MG 3.000 . 3.800 3.319 3.297 3.332 . 0 0 "[ . 1 . 2]" 1
287 1 27 VAL MG2 1 30 TRP HZ3 3.000 . 3.800 2.261 2.007 2.336 . 0 0 "[ . 1 . 2]" 1
288 1 26 ASP QB 1 30 TRP HZ3 3.000 . 3.300 3.078 3.040 3.102 . 0 0 "[ . 1 . 2]" 1
289 1 27 VAL HA 1 30 TRP HZ3 4.000 . 5.000 2.222 2.186 2.286 . 0 0 "[ . 1 . 2]" 1
290 1 30 TRP HZ3 1 45 LEU HA 3.000 . 3.300 3.277 3.213 3.305 0.005 5 0 "[ . 1 . 2]" 1
291 1 29 ARG QG 1 30 TRP HD1 4.000 . 5.000 4.251 3.956 4.461 . 0 0 "[ . 1 . 2]" 1
292 1 29 ARG QB 1 30 TRP HD1 4.000 . 5.000 4.289 4.202 4.346 . 0 0 "[ . 1 . 2]" 1
293 1 30 TRP HD1 1 46 PHE QD 4.000 . 5.000 4.458 4.059 4.485 . 0 0 "[ . 1 . 2]" 1
294 1 26 ASP HB3 1 30 TRP HH2 4.000 . 5.000 2.482 2.405 2.559 . 0 0 "[ . 1 . 2]" 1
295 1 30 TRP HH2 1 46 PHE QB 4.000 . 5.000 2.996 2.927 3.047 . 0 0 "[ . 1 . 2]" 1
296 1 30 TRP HZ2 1 46 PHE QB 4.000 . 5.000 3.085 3.000 3.283 . 0 0 "[ . 1 . 2]" 1
297 1 30 TRP H 1 31 ASN H 4.000 . 5.000 2.436 2.389 2.552 . 0 0 "[ . 1 . 2]" 1
298 1 29 ARG QB 1 30 TRP H 4.000 . 5.000 2.505 2.469 2.560 . 0 0 "[ . 1 . 2]" 1
299 1 30 TRP H 1 30 TRP QB 3.000 . 3.300 2.619 2.593 2.641 . 0 0 "[ . 1 . 2]" 1
300 1 29 ARG HA 1 30 TRP H 4.000 . 5.000 3.587 3.574 3.594 . 0 0 "[ . 1 . 2]" 1
301 1 29 ARG H 1 30 TRP H 3.000 . 3.300 2.561 2.513 2.600 . 0 0 "[ . 1 . 2]" 1
302 1 29 ARG QD 1 30 TRP HE1 4.000 . 5.000 3.608 2.891 4.447 . 0 0 "[ . 1 . 2]" 1
303 1 29 ARG QB 1 30 TRP HE1 4.000 . 5.000 4.119 4.050 4.186 . 0 0 "[ . 1 . 2]" 1
304 1 31 ASN H 1 32 SER H 4.000 . 5.000 4.533 4.495 4.562 . 0 0 "[ . 1 . 2]" 1
305 1 28 MET HA 1 31 ASN H 4.000 . 5.000 3.436 3.335 3.701 . 0 0 "[ . 1 . 2]" 1
306 1 30 TRP HA 1 31 ASN H 4.000 . 5.000 3.560 3.542 3.592 . 0 0 "[ . 1 . 2]" 1
307 1 31 ASN H 1 31 ASN QB 3.000 . 3.300 2.593 2.450 2.969 . 0 0 "[ . 1 . 2]" 1
308 1 31 ASN H 1 31 ASN HD21 4.000 . 5.000 2.313 2.177 2.749 . 0 0 "[ . 1 . 2]" 1
309 1 30 TRP QB 1 31 ASN H 4.000 . 5.000 2.585 2.352 2.729 . 0 0 "[ . 1 . 2]" 1
310 1 31 ASN H 1 31 ASN HD22 4.000 . 5.000 3.445 3.035 3.610 . 0 0 "[ . 1 . 2]" 1
311 1 31 ASN HD21 1 44 THR H 4.000 . 5.000 4.685 3.985 4.970 . 0 0 "[ . 1 . 2]" 1
312 1 30 TRP QB 1 31 ASN HD21 3.000 . 3.300 2.942 2.892 2.956 . 0 0 "[ . 1 . 2]" 1
313 1 30 TRP HE3 1 31 ASN HD21 4.000 . 5.000 3.131 2.980 3.488 . 0 0 "[ . 1 . 2]" 1
314 1 31 ASN HD22 1 44 THR H 1.800 . 5.000 3.741 3.450 4.148 . 0 0 "[ . 1 . 2]" 1
315 1 30 TRP QB 1 31 ASN HD22 4.000 . 5.000 3.122 2.848 3.768 . 0 0 "[ . 1 . 2]" 1
316 1 30 TRP HE3 1 31 ASN HD22 4.000 . 5.000 3.291 3.174 3.409 . 0 0 "[ . 1 . 2]" 1
317 1 31 ASN QB 1 32 SER H 3.000 . 3.300 3.042 3.013 3.072 . 0 0 "[ . 1 . 2]" 1
318 1 32 SER H 1 32 SER QB 3.000 . 3.300 2.366 2.168 2.887 . 0 0 "[ . 1 . 2]" 1
319 1 31 ASN HA 1 32 SER H 3.000 . 3.300 2.196 2.158 2.217 . 0 0 "[ . 1 . 2]" 1
320 1 33 ASP H 1 33 ASP QB 3.000 . 3.300 2.501 2.139 2.902 . 0 0 "[ . 1 . 2]" 1
321 1 32 SER QB 1 33 ASP H 4.000 . 5.000 2.494 1.857 3.550 . 0 0 "[ . 1 . 2]" 1
322 1 31 ASN HA 1 33 ASP H 4.000 . 5.000 4.456 3.653 5.022 0.022 16 0 "[ . 1 . 2]" 1
323 1 32 SER HA 1 33 ASP H 3.000 . 3.300 3.482 3.408 3.512 0.212 13 0 "[ . 1 . 2]" 1
324 1 33 ASP H 1 34 THR H 4.000 . 5.000 4.067 2.953 4.374 . 0 0 "[ . 1 . 2]" 1
325 1 31 ASN QB 1 34 THR MG 3.000 . 3.800 2.372 2.243 2.720 . 0 0 "[ . 1 . 2]" 1
326 1 34 THR HA 1 34 THR MG 3.000 . 3.800 2.292 2.103 3.183 . 0 0 "[ . 1 . 2]" 1
327 1 31 ASN HA 1 34 THR MG 4.000 . 5.500 4.582 4.545 4.638 . 0 0 "[ . 1 . 2]" 1
328 1 34 THR H 1 34 THR MG 3.000 . 3.800 2.618 1.942 3.119 . 0 0 "[ . 1 . 2]" 1
329 1 34 THR MG 1 43 LEU MD2 3.000 . 4.300 2.856 2.010 2.998 . 0 0 "[ . 1 . 2]" 1
330 1 34 THR MG 1 37 LEU MD2 3.000 . 4.300 2.510 1.749 2.847 0.051 20 0 "[ . 1 . 2]" 1
331 1 34 THR MG 1 37 LEU MD1 4.000 . 6.000 2.685 1.917 3.128 . 0 0 "[ . 1 . 2]" 1
332 1 33 ASP QB 1 34 THR H 4.000 . 5.000 3.774 3.526 4.025 . 0 0 "[ . 1 . 2]" 1
333 1 35 ALA H 1 37 LEU QD 4.000 . 5.500 4.064 4.031 4.155 . 0 0 "[ . 1 . 2]" 1
334 1 35 ALA H 1 36 ASN H 4.000 . 5.000 2.635 2.594 2.739 . 0 0 "[ . 1 . 2]" 1
335 1 35 ALA H 1 35 ALA MB 3.000 . 3.800 2.163 2.052 2.255 . 0 0 "[ . 1 . 2]" 1
336 1 34 THR HA 1 35 ALA H 3.000 . 3.300 2.859 2.522 3.128 . 0 0 "[ . 1 . 2]" 1
337 1 33 ASP HA 1 35 ALA H 4.000 . 5.000 3.745 3.246 4.018 . 0 0 "[ . 1 . 2]" 1
338 1 34 THR MG 1 35 ALA H 4.000 . 5.500 4.324 3.997 4.387 . 0 0 "[ . 1 . 2]" 1
339 1 33 ASP QB 1 35 ALA H 4.000 . 5.000 3.114 2.754 3.811 . 0 0 "[ . 1 . 2]" 1
340 1 36 ASN H 1 37 LEU H 4.000 . 5.000 2.579 2.545 2.697 . 0 0 "[ . 1 . 2]" 1
341 1 36 ASN H 1 36 ASN QB 3.000 . 3.300 2.281 2.098 2.641 . 0 0 "[ . 1 . 2]" 1
342 1 35 ALA HA 1 36 ASN H 3.000 . 3.300 3.376 3.351 3.391 0.091 7 0 "[ . 1 . 2]" 1
343 1 35 ALA MB 1 36 ASN H 4.000 . 5.500 3.183 3.110 3.276 . 0 0 "[ . 1 . 2]" 1
344 1 37 LEU MD1 1 38 GLN H 4.000 . 5.500 3.932 3.735 4.098 . 0 0 "[ . 1 . 2]" 1
345 1 34 THR HB 1 37 LEU MD1 4.000 . 5.500 2.232 1.889 3.685 . 0 0 "[ . 1 . 2]" 1
346 1 37 LEU MD1 1 43 LEU MD2 3.000 . 4.300 1.740 1.686 1.796 0.114 6 0 "[ . 1 . 2]" 1
347 1 37 LEU MD1 1 43 LEU MD1 4.000 . 6.000 2.082 1.898 2.240 . 0 0 "[ . 1 . 2]" 1
348 1 36 ASN HA 1 37 LEU H 3.000 . 3.300 3.320 3.302 3.359 0.059 20 0 "[ . 1 . 2]" 1
349 1 37 LEU H 1 37 LEU QB 3.000 . 3.300 2.330 2.307 2.410 . 0 0 "[ . 1 . 2]" 1
350 1 37 LEU H 1 38 GLN H 4.000 . 5.000 3.783 3.630 3.906 . 0 0 "[ . 1 . 2]" 1
351 1 36 ASN QB 1 37 LEU H 4.000 . 5.000 3.445 3.406 3.505 . 0 0 "[ . 1 . 2]" 1
352 1 38 GLN H 1 38 GLN QG 3.000 . 3.300 2.411 1.843 2.952 . 0 0 "[ . 1 . 2]" 1
353 1 37 LEU HB3 1 38 GLN H 4.000 . 5.000 4.228 4.175 4.273 . 0 0 "[ . 1 . 2]" 1
354 1 37 LEU HA 1 38 GLN H 3.000 . 3.300 2.433 2.370 2.492 . 0 0 "[ . 1 . 2]" 1
355 1 38 GLN HA 1 39 PRO QD 3.000 . 3.300 2.096 2.082 2.117 . 0 0 "[ . 1 . 2]" 1
356 1 7 VAL MG1 1 39 PRO HA 4.000 . 5.500 3.835 3.759 3.901 . 0 0 "[ . 1 . 2]" 1
357 1 39 PRO HA 1 41 ASP H 4.000 . 5.000 3.875 3.839 3.898 . 0 0 "[ . 1 . 2]" 1
358 1 39 PRO HA 1 40 GLY H 3.000 . 3.300 2.301 2.285 2.312 . 0 0 "[ . 1 . 2]" 1
359 1 40 GLY H 1 41 ASP H 3.000 . 3.300 1.856 1.823 1.876 . 0 0 "[ . 1 . 2]" 1
360 1 7 VAL MG1 1 40 GLY H 4.000 . 5.500 4.402 4.351 4.432 . 0 0 "[ . 1 . 2]" 1
361 1 40 GLY QA 1 41 ASP H 4.000 . 5.000 2.959 2.946 2.982 . 0 0 "[ . 1 . 2]" 1
362 1 7 VAL H 1 41 ASP H 4.000 . 5.000 3.139 3.008 3.246 . 0 0 "[ . 1 . 2]" 1
363 1 42 LYS H 1 42 LYS QB 3.000 . 3.300 2.327 2.130 2.582 . 0 0 "[ . 1 . 2]" 1
364 1 42 LYS HA 1 43 LEU H 3.000 . 3.300 2.364 2.315 2.402 . 0 0 "[ . 1 . 2]" 1
365 1 43 LEU H 1 43 LEU MD1 4.000 . 5.500 4.641 4.625 4.653 . 0 0 "[ . 1 . 2]" 1
366 1 5 TYR QE 1 43 LEU MD1 3.000 . 3.800 1.948 1.898 2.071 . 0 0 "[ . 1 . 2]" 1
367 1 43 LEU HA 1 43 LEU MD1 4.000 . 5.500 3.622 3.585 3.637 . 0 0 "[ . 1 . 2]" 1
368 1 36 ASN QB 1 43 LEU MD2 4.000 . 5.500 3.293 2.992 3.552 . 0 0 "[ . 1 . 2]" 1
369 1 34 THR HA 1 43 LEU MD2 1.800 . 5.500 3.948 3.562 4.507 . 0 0 "[ . 1 . 2]" 1
370 1 43 LEU HA 1 43 LEU MD2 3.000 . 3.800 1.828 1.743 1.874 0.057 15 0 "[ . 1 . 2]" 1
371 1 36 ASN H 1 43 LEU MD2 4.000 . 5.500 4.649 4.611 4.674 . 0 0 "[ . 1 . 2]" 1
372 1 43 LEU H 1 43 LEU MD2 4.000 . 5.500 4.138 4.078 4.169 . 0 0 "[ . 1 . 2]" 1
373 1 43 LEU MD2 1 44 THR H 4.000 . 5.500 1.934 1.868 2.012 . 0 0 "[ . 1 . 2]" 1
374 1 27 VAL MG1 1 43 LEU MD2 3.000 . 4.300 2.803 2.697 2.921 . 0 0 "[ . 1 . 2]" 1
375 1 37 LEU MD2 1 43 LEU MD2 3.000 . 4.300 3.009 2.996 3.022 . 0 0 "[ . 1 . 2]" 1
376 1 43 LEU HB2 1 44 THR H 4.000 . 5.000 4.418 4.410 4.425 . 0 0 "[ . 1 . 2]" 1
377 1 43 LEU HB3 1 44 THR H 4.000 . 5.000 3.445 3.411 3.470 . 0 0 "[ . 1 . 2]" 1
378 1 5 TYR QE 1 43 LEU HB2 4.000 . 5.000 3.178 3.039 3.299 . 0 0 "[ . 1 . 2]" 1
379 1 5 TYR QE 1 43 LEU HB3 4.000 . 5.000 2.451 2.335 2.543 . 0 0 "[ . 1 . 2]" 1
380 1 5 TYR H 1 43 LEU HB2 1.800 . 5.000 3.599 3.513 3.662 . 0 0 "[ . 1 . 2]" 1
381 1 5 TYR QB 1 43 LEU HB3 1.800 . 5.000 4.500 4.480 4.518 . 0 0 "[ . 1 . 2]" 1
382 1 4 THR MG 1 43 LEU H 3.000 . 3.800 2.581 2.359 2.746 . 0 0 "[ . 1 . 2]" 1
383 1 30 TRP QB 1 44 THR MG 4.000 . 5.500 3.067 2.984 3.208 . 0 0 "[ . 1 . 2]" 1
384 1 44 THR HA 1 44 THR MG 3.000 . 3.800 2.684 2.659 2.733 . 0 0 "[ . 1 . 2]" 1
385 1 44 THR MG 1 46 PHE QE 4.000 . 5.500 3.141 2.631 3.300 . 0 0 "[ . 1 . 2]" 1
386 1 44 THR MG 1 46 PHE HZ 4.000 . 5.500 4.422 3.243 4.601 . 0 0 "[ . 1 . 2]" 1
387 1 44 THR MG 1 45 LEU H 3.000 . 3.800 2.784 2.675 2.921 . 0 0 "[ . 1 . 2]" 1
388 1 44 THR H 1 44 THR MG 4.000 . 5.500 3.582 3.527 3.606 . 0 0 "[ . 1 . 2]" 1
389 1 31 ASN HD22 1 44 THR HB 4.000 . 5.000 2.238 1.942 3.347 . 0 0 "[ . 1 . 2]" 1
390 1 44 THR HB 1 45 LEU H 4.000 . 5.000 4.447 4.400 4.497 . 0 0 "[ . 1 . 2]" 1
391 1 44 THR H 1 44 THR HB 3.000 . 3.300 2.169 2.132 2.188 . 0 0 "[ . 1 . 2]" 1
392 1 44 THR HA 1 45 LEU H 3.000 . 3.300 2.192 2.187 2.198 . 0 0 "[ . 1 . 2]" 1
393 1 44 THR H 1 44 THR HA 2.400 . 2.700 2.868 2.866 2.871 0.171 2 0 "[ . 1 . 2]" 1
394 1 45 LEU HA 1 45 LEU MD2 3.000 . 3.800 2.216 2.174 2.290 . 0 0 "[ . 1 . 2]" 1
395 1 5 TYR QE 1 45 LEU MD2 4.000 . 5.500 3.296 3.207 3.380 . 0 0 "[ . 1 . 2]" 1
396 1 45 LEU H 1 45 LEU MD2 4.000 . 5.500 4.383 4.342 4.412 . 0 0 "[ . 1 . 2]" 1
397 1 23 ASN H 1 45 LEU MD2 4.000 . 5.500 4.605 4.593 4.622 . 0 0 "[ . 1 . 2]" 1
398 1 22 VAL MG2 1 45 LEU MD2 3.000 . 4.300 1.644 1.633 1.662 0.167 18 0 "[ . 1 . 2]" 1
399 1 45 LEU MD2 1 47 VAL MG1 4.000 . 6.000 2.892 2.851 2.923 . 0 0 "[ . 1 . 2]" 1
400 1 45 LEU HA 1 45 LEU MD1 4.000 . 5.500 3.757 3.749 3.764 . 0 0 "[ . 1 . 2]" 1
401 1 22 VAL MG1 1 45 LEU MD1 4.000 . 6.000 4.001 3.941 4.069 . 0 0 "[ . 1 . 2]" 1
402 1 45 LEU H 1 45 LEU HG 4.000 . 5.000 3.541 3.420 3.623 . 0 0 "[ . 1 . 2]" 1
403 1 45 LEU H 1 45 LEU QB 3.000 . 3.300 2.441 2.379 2.493 . 0 0 "[ . 1 . 2]" 1
404 1 45 LEU H 1 45 LEU MD1 4.000 . 5.500 3.946 3.816 4.049 . 0 0 "[ . 1 . 2]" 1
405 1 30 TRP QB 1 46 PHE QD 4.000 . 5.000 2.985 2.828 3.066 . 0 0 "[ . 1 . 2]" 1
406 1 46 PHE HA 1 46 PHE QD 3.000 . 3.300 1.885 1.835 1.927 . 0 0 "[ . 1 . 2]" 1
407 1 2 SER HB2 1 46 PHE QE 4.000 . 5.000 2.804 2.055 3.655 . 0 0 "[ . 1 . 2]" 1
408 1 30 TRP QB 1 46 PHE QE 4.000 . 5.000 3.886 3.000 3.999 . 0 0 "[ . 1 . 2]" 1
409 1 47 VAL HA 1 47 VAL MG2 3.000 . 3.800 3.173 3.164 3.179 . 0 0 "[ . 1 . 2]" 1
410 1 47 VAL H 1 47 VAL MG2 3.000 . 3.800 1.743 1.708 1.773 0.092 14 0 "[ . 1 . 2]" 1
411 1 24 ILE MD 1 47 VAL MG2 3.000 . 4.300 3.104 3.093 3.117 . 0 0 "[ . 1 . 2]" 1
412 1 24 ILE HA 1 47 VAL MG1 4.000 . 5.500 2.706 2.697 2.718 . 0 0 "[ . 1 . 2]" 1
413 1 47 VAL HA 1 47 VAL MG1 3.000 . 3.800 2.265 2.241 2.288 . 0 0 "[ . 1 . 2]" 1
414 1 47 VAL H 1 47 VAL MG1 4.000 . 5.500 2.281 2.237 2.346 . 0 0 "[ . 1 . 2]" 1
415 1 24 ILE MG 1 47 VAL MG1 4.000 . 6.000 4.261 4.253 4.268 . 0 0 "[ . 1 . 2]" 1
416 1 24 ILE MD 1 47 VAL MG1 3.000 . 4.300 3.064 3.048 3.073 . 0 0 "[ . 1 . 2]" 1
417 1 47 VAL HB 1 48 LYS H 3.000 . 3.300 3.177 3.029 3.346 0.046 12 0 "[ . 1 . 2]" 1
418 1 30 TRP HZ3 1 47 VAL H 4.000 . 5.000 2.093 2.052 2.155 . 0 0 "[ . 1 . 2]" 1
419 1 46 PHE QB 1 47 VAL H 4.000 . 5.000 2.924 2.896 2.967 . 0 0 "[ . 1 . 2]" 1
420 1 46 PHE HA 1 47 VAL H 3.000 . 3.300 3.412 3.405 3.418 0.118 19 0 "[ . 1 . 2]" 1
421 1 47 VAL MG2 1 48 LYS H 4.000 . 5.500 3.707 1.966 4.183 . 0 0 "[ . 1 . 2]" 1
422 1 47 VAL MG1 1 48 LYS H 4.000 . 5.500 3.755 3.604 4.060 . 0 0 "[ . 1 . 2]" 1
423 1 48 LYS H 1 48 LYS QB 2.400 . 2.700 2.281 2.091 2.425 . 0 0 "[ . 1 . 2]" 1
424 1 47 VAL HA 1 48 LYS H 3.000 . 3.300 2.494 2.219 3.520 0.220 12 0 "[ . 1 . 2]" 1
425 1 47 VAL H 1 48 LYS H 4.000 . 5.000 4.296 3.001 4.635 . 0 0 "[ . 1 . 2]" 1
426 1 3 ILE MG 1 45 LEU HA 4.000 . 5.500 4.415 4.370 4.515 . 0 0 "[ . 1 . 2]" 1
427 1 3 ILE MD 1 20 HIS HD2 4.000 . 5.500 4.478 4.413 4.542 . 0 0 "[ . 1 . 2]" 1
428 1 3 ILE MG 1 20 HIS HD2 4.000 . 5.500 4.577 4.486 4.596 . 0 0 "[ . 1 . 2]" 1
429 1 4 THR HB 1 42 LYS QG 1.800 . 5.000 4.231 3.638 4.475 . 0 0 "[ . 1 . 2]" 1
430 1 3 ILE MG 1 5 TYR H 4.000 . 5.500 3.581 3.484 3.644 . 0 0 "[ . 1 . 2]" 1
431 1 5 TYR HA 1 6 ARG QB 1.800 . 5.000 4.187 4.034 4.422 . 0 0 "[ . 1 . 2]" 1
432 1 5 TYR QB 1 43 LEU HB2 1.800 . 5.000 4.441 4.331 4.472 . 0 0 "[ . 1 . 2]" 1
433 1 5 TYR QD 1 7 VAL H 1.800 . 5.000 3.766 3.686 3.911 . 0 0 "[ . 1 . 2]" 1
434 1 7 VAL HA 1 11 ASP HB3 1.800 . 5.000 3.318 3.200 3.393 . 0 0 "[ . 1 . 2]" 1
435 1 7 VAL HA 1 8 ARG HB2 1.800 . 5.000 4.472 4.277 4.956 . 0 0 "[ . 1 . 2]" 1
436 1 7 VAL MG2 1 43 LEU HG 3.000 . 3.800 2.490 2.413 2.640 . 0 0 "[ . 1 . 2]" 1
437 1 6 ARG HA 1 7 VAL MG2 3.000 . 3.800 3.312 3.299 3.322 . 0 0 "[ . 1 . 2]" 1
438 1 5 TYR QD 1 8 ARG H 4.000 . 5.000 4.490 4.470 4.520 . 0 0 "[ . 1 . 2]" 1
439 1 11 ASP HA 1 16 ILE QG 4.000 . 5.000 4.196 3.777 4.467 . 0 0 "[ . 1 . 2]" 1
440 1 12 SER H 1 16 ILE QG 1.800 . 5.000 3.596 3.448 3.951 . 0 0 "[ . 1 . 2]" 1
441 1 12 SER HA 1 15 SER H 4.000 . 5.000 4.415 4.290 4.573 . 0 0 "[ . 1 . 2]" 1
442 1 16 ILE HA 1 20 HIS HE1 4.000 . 5.000 5.079 5.056 5.091 0.091 20 0 "[ . 1 . 2]" 1
443 1 17 ALA HA 1 20 HIS HB2 4.000 . 5.000 4.206 4.173 4.234 . 0 0 "[ . 1 . 2]" 1
444 1 17 ALA HA 1 22 VAL MG1 1.800 . 5.500 4.237 4.191 4.292 . 0 0 "[ . 1 . 2]" 1
445 1 20 HIS HD2 1 45 LEU HG 4.000 . 5.000 5.090 5.078 5.099 0.099 13 0 "[ . 1 . 2]" 1
446 1 20 HIS H 1 22 VAL MG2 4.000 . 5.500 2.775 2.750 2.803 . 0 0 "[ . 1 . 2]" 1
447 1 20 HIS HB3 1 22 VAL MG2 3.000 . 3.800 3.254 3.247 3.258 . 0 0 "[ . 1 . 2]" 1
448 1 20 HIS HB2 1 22 VAL MG2 3.000 . 3.800 1.696 1.681 1.742 0.119 10 0 "[ . 1 . 2]" 1
449 1 17 ALA H 1 22 VAL MG2 1.800 . 5.500 3.980 3.954 4.017 . 0 0 "[ . 1 . 2]" 1
450 1 22 VAL MG2 1 24 ILE HA 4.000 . 5.500 4.652 4.635 4.662 . 0 0 "[ . 1 . 2]" 1
451 1 18 LYS H 1 22 VAL MG2 1.800 . 5.500 4.028 3.986 4.092 . 0 0 "[ . 1 . 2]" 1
452 1 22 VAL H 1 45 LEU MD2 4.000 . 5.500 4.617 4.607 4.628 . 0 0 "[ . 1 . 2]" 1
453 1 23 ASN H 1 47 VAL H 1.800 . 5.000 5.057 5.045 5.073 0.073 18 0 "[ . 1 . 2]" 1
454 1 23 ASN H 1 26 ASP H 1.800 . 5.000 4.577 4.536 4.611 . 0 0 "[ . 1 . 2]" 1
455 1 23 ASN H 1 26 ASP HB2 1.800 . 5.000 3.875 3.814 4.002 . 0 0 "[ . 1 . 2]" 1
456 1 17 ALA H 1 24 ILE MD 1.800 . 5.500 2.299 2.257 2.373 . 0 0 "[ . 1 . 2]" 1
457 1 13 LEU HA 1 24 ILE MD 3.000 . 3.800 3.372 3.365 3.380 . 0 0 "[ . 1 . 2]" 1
458 1 14 SER HA 1 24 ILE MD 1.800 . 5.500 3.351 3.320 3.378 . 0 0 "[ . 1 . 2]" 1
459 1 17 ALA MB 1 24 ILE MG 4.000 . 6.000 3.585 3.555 3.599 . 0 0 "[ . 1 . 2]" 1
460 1 13 LEU HA 1 24 ILE MG 1.800 . 3.800 3.257 3.238 3.281 . 0 0 "[ . 1 . 2]" 1
461 1 14 SER HA 1 24 ILE MG 1.800 . 3.800 3.262 3.255 3.271 . 0 0 "[ . 1 . 2]" 1
462 1 25 LYS QB 1 26 ASP HA 4.000 . 5.000 4.279 4.075 4.506 . 0 0 "[ . 1 . 2]" 1
463 1 27 VAL MG1 1 31 ASN HD21 3.000 . 3.800 2.448 2.273 3.157 . 0 0 "[ . 1 . 2]" 1
464 1 27 VAL MG2 1 31 ASN HD21 4.000 . 5.500 4.593 4.536 4.685 . 0 0 "[ . 1 . 2]" 1
465 1 25 LYS HA 1 28 MET ME 1.800 . 5.500 3.687 1.977 4.577 . 0 0 "[ . 1 . 2]" 1
466 1 30 TRP HE3 1 45 LEU HA 4.000 . 5.000 4.703 4.648 4.740 . 0 0 "[ . 1 . 2]" 1
467 1 27 VAL HA 1 30 TRP HE3 1.800 . 3.300 1.880 1.835 1.928 . 0 0 "[ . 1 . 2]" 1
468 1 27 VAL MG1 1 30 TRP H 1.800 . 5.500 4.615 4.606 4.619 . 0 0 "[ . 1 . 2]" 1
469 1 31 ASN H 1 34 THR MG 1.800 . 5.500 4.509 4.389 4.598 . 0 0 "[ . 1 . 2]" 1
470 1 27 VAL MG1 1 31 ASN H 1.800 . 5.500 4.000 3.846 4.065 . 0 0 "[ . 1 . 2]" 1
471 1 32 SER H 1 34 THR MG 1.800 . 5.500 4.514 4.405 4.600 . 0 0 "[ . 1 . 2]" 1
472 1 34 THR H 1 37 LEU MD2 1.800 . 5.500 4.509 4.077 4.597 . 0 0 "[ . 1 . 2]" 1
473 1 38 GLN H 1 39 PRO QD 1.800 . 5.000 4.308 4.302 4.313 . 0 0 "[ . 1 . 2]" 1
474 1 40 GLY H 1 41 ASP HB2 1.800 . 5.000 3.945 3.867 4.081 . 0 0 "[ . 1 . 2]" 1
475 1 38 GLN HB2 1 41 ASP H 1.800 . 5.000 3.873 3.693 4.696 . 0 0 "[ . 1 . 2]" 1
476 1 38 GLN H 1 41 ASP H 1.800 . 5.000 3.540 3.497 3.577 . 0 0 "[ . 1 . 2]" 1
477 1 4 THR MG 1 42 LYS HA 4.000 . 5.500 3.328 3.036 3.618 . 0 0 "[ . 1 . 2]" 1
478 1 31 ASN HD22 1 43 LEU MD2 4.000 . 5.500 3.838 3.399 4.075 . 0 0 "[ . 1 . 2]" 1
479 1 17 ALA H 1 45 LEU MD2 4.000 . 5.500 3.877 3.831 3.917 . 0 0 "[ . 1 . 2]" 1
480 1 20 HIS HE1 1 45 LEU MD2 1.800 . 5.500 4.650 4.643 4.654 . 0 0 "[ . 1 . 2]" 1
481 1 27 VAL H 1 45 LEU MD2 1.800 . 5.500 4.640 4.629 4.646 . 0 0 "[ . 1 . 2]" 1
482 1 30 TRP HZ3 1 47 VAL MG1 4.000 . 5.500 2.026 1.962 2.109 . 0 0 "[ . 1 . 2]" 1
483 1 30 TRP HZ3 1 47 VAL MG2 4.000 . 5.500 2.896 2.857 2.921 . 0 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 34
_Distance_constraint_stats_list.Viol_count 487
_Distance_constraint_stats_list.Viol_total 614.019
_Distance_constraint_stats_list.Viol_max 0.235
_Distance_constraint_stats_list.Viol_rms 0.0503
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0451
_Distance_constraint_stats_list.Viol_average_violations_only 0.0630
_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 3 ILE 0.496 0.053 3 0 "[ . 1 . 2]"
1 5 TYR 2.705 0.079 20 0 "[ . 1 . 2]"
1 7 VAL 1.462 0.069 8 0 "[ . 1 . 2]"
1 8 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 SER 2.055 0.096 16 0 "[ . 1 . 2]"
1 13 LEU 2.328 0.093 13 0 "[ . 1 . 2]"
1 14 SER 2.405 0.097 15 0 "[ . 1 . 2]"
1 16 ILE 2.055 0.096 16 0 "[ . 1 . 2]"
1 17 ALA 2.328 0.093 13 0 "[ . 1 . 2]"
1 18 LYS 3.709 0.097 15 0 "[ . 1 . 2]"
1 21 GLY 1.303 0.073 11 0 "[ . 1 . 2]"
1 23 ASN 7.351 0.235 4 0 "[ . 1 . 2]"
1 24 ILE 0.029 0.013 19 0 "[ . 1 . 2]"
1 25 LYS 2.321 0.093 17 0 "[ . 1 . 2]"
1 26 ASP 2.105 0.126 17 0 "[ . 1 . 2]"
1 27 VAL 8.789 0.235 4 0 "[ . 1 . 2]"
1 28 MET 0.029 0.013 19 0 "[ . 1 . 2]"
1 29 ARG 2.321 0.093 17 0 "[ . 1 . 2]"
1 30 TRP 2.105 0.126 17 0 "[ . 1 . 2]"
1 31 ASN 1.438 0.088 18 0 "[ . 1 . 2]"
1 34 THR 2.531 0.222 20 0 "[ . 1 . 2]"
1 37 LEU 2.531 0.222 20 0 "[ . 1 . 2]"
1 38 GLN 2.172 0.138 2 0 "[ . 1 . 2]"
1 40 GLY 1.432 0.069 8 0 "[ . 1 . 2]"
1 41 ASP 2.202 0.138 2 0 "[ . 1 . 2]"
1 43 LEU 2.705 0.079 20 0 "[ . 1 . 2]"
1 45 LEU 0.496 0.053 3 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 5 TYR N 1 43 LEU O 2.900 2.700 3.000 2.970 2.937 3.002 0.002 15 0 "[ . 1 . 2]" 2
2 1 5 TYR H 1 43 LEU O 1.900 . 2.000 2.029 2.006 2.061 0.061 15 0 "[ . 1 . 2]" 2
3 1 7 VAL N 1 41 ASP O 2.900 2.700 3.000 2.768 2.716 2.884 . 0 0 "[ . 1 . 2]" 2
4 1 7 VAL H 1 41 ASP O 1.900 . 2.000 1.852 1.790 1.980 0.010 15 0 "[ . 1 . 2]" 2
5 1 8 ARG O 1 11 ASP N 2.900 2.700 3.000 2.772 2.734 2.804 . 0 0 "[ . 1 . 2]" 2
6 1 8 ARG O 1 11 ASP H 1.900 . 2.000 1.893 1.840 1.958 . 0 0 "[ . 1 . 2]" 2
7 1 12 SER O 1 16 ILE N 2.900 2.700 3.000 2.674 2.658 2.693 0.042 15 0 "[ . 1 . 2]" 2
8 1 12 SER O 1 16 ILE H 1.900 . 2.000 1.723 1.704 1.759 0.096 16 0 "[ . 1 . 2]" 2
9 1 13 LEU O 1 17 ALA N 2.900 2.700 3.000 3.037 3.020 3.052 0.052 13 0 "[ . 1 . 2]" 2
10 1 13 LEU O 1 17 ALA H 1.900 . 2.000 2.080 2.065 2.093 0.093 13 0 "[ . 1 . 2]" 2
11 1 14 SER O 1 18 LYS N 2.900 2.700 3.000 3.032 3.024 3.041 0.041 15 0 "[ . 1 . 2]" 2
12 1 14 SER O 1 18 LYS H 1.900 . 2.000 2.088 2.079 2.097 0.097 15 0 "[ . 1 . 2]" 2
13 1 23 ASN O 1 27 VAL N 2.900 2.700 3.000 3.150 3.131 3.166 0.166 4 0 "[ . 1 . 2]" 2
14 1 23 ASN O 1 27 VAL H 1.900 . 2.000 2.217 2.201 2.235 0.235 4 0 "[ . 1 . 2]" 2
15 1 24 ILE O 1 28 MET N 2.900 2.700 3.000 2.756 2.717 2.795 . 0 0 "[ . 1 . 2]" 2
16 1 24 ILE O 1 28 MET H 1.900 . 2.000 1.848 1.787 1.887 0.013 19 0 "[ . 1 . 2]" 2
17 1 25 LYS O 1 29 ARG N 2.900 2.700 3.000 2.665 2.643 2.682 0.057 6 0 "[ . 1 . 2]" 2
18 1 25 LYS O 1 29 ARG H 1.900 . 2.000 2.081 2.070 2.093 0.093 17 0 "[ . 1 . 2]" 2
19 1 26 ASP O 1 30 TRP N 2.900 2.700 3.000 2.989 2.960 3.015 0.015 8 0 "[ . 1 . 2]" 2
20 1 26 ASP O 1 30 TRP H 1.900 . 2.000 2.104 2.079 2.126 0.126 17 0 "[ . 1 . 2]" 2
21 1 27 VAL O 1 31 ASN N 2.900 2.700 3.000 3.013 2.999 3.025 0.025 18 0 "[ . 1 . 2]" 2
22 1 27 VAL O 1 31 ASN H 1.900 . 2.000 2.059 2.046 2.088 0.088 18 0 "[ . 1 . 2]" 2
23 1 38 GLN O 1 41 ASP N 2.900 2.700 3.000 2.999 2.987 3.017 0.017 20 0 "[ . 1 . 2]" 2
24 1 38 GLN O 1 41 ASP H 1.900 . 2.000 2.106 2.095 2.138 0.138 2 0 "[ . 1 . 2]" 2
25 1 5 TYR O 1 43 LEU N 2.900 2.700 3.000 2.647 2.627 2.674 0.073 20 0 "[ . 1 . 2]" 2
26 1 5 TYR O 1 43 LEU H 1.900 . 2.000 2.054 2.022 2.079 0.079 20 0 "[ . 1 . 2]" 2
27 1 3 ILE O 1 45 LEU N 2.900 2.700 3.000 2.713 2.680 2.747 0.020 8 0 "[ . 1 . 2]" 2
28 1 3 ILE O 1 45 LEU H 1.900 . 2.000 1.780 1.747 1.827 0.053 3 0 "[ . 1 . 2]" 2
29 1 18 LYS O 1 21 GLY N 2.900 2.700 3.000 2.995 2.980 3.006 0.006 1 0 "[ . 1 . 2]" 2
30 1 18 LYS O 1 21 GLY H 1.900 . 2.000 2.064 2.048 2.073 0.073 11 0 "[ . 1 . 2]" 2
31 1 34 THR O 1 37 LEU N 2.900 2.700 3.000 3.026 3.012 3.108 0.108 20 0 "[ . 1 . 2]" 2
32 1 34 THR O 1 37 LEU H 1.900 . 2.000 2.100 2.081 2.222 0.222 20 0 "[ . 1 . 2]" 2
33 1 7 VAL O 1 40 GLY N 2.900 2.700 3.000 2.641 2.631 2.659 0.069 8 0 "[ . 1 . 2]" 2
34 1 7 VAL O 1 40 GLY H 1.900 . 2.000 1.788 1.772 1.809 0.028 3 0 "[ . 1 . 2]" 2
stop_
save_
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