NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
603267 |
2nca   |
26012 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nca
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 348
_Distance_constraint_stats_list.Viol_count 1213
_Distance_constraint_stats_list.Viol_total 1207.486
_Distance_constraint_stats_list.Viol_max 0.480
_Distance_constraint_stats_list.Viol_rms 0.0287
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0087
_Distance_constraint_stats_list.Viol_average_violations_only 0.0498
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 3 MET 0.131 0.131 10 0 "[ . 1 . 2]"
1 4 VAL 0.793 0.131 10 0 "[ . 1 . 2]"
1 5 ASP 0.294 0.051 19 0 "[ . 1 . 2]"
1 6 TYR 0.702 0.166 3 0 "[ . 1 . 2]"
1 7 SER 0.093 0.046 14 0 "[ . 1 . 2]"
1 8 VAL 4.384 0.349 12 0 "[ . 1 . 2]"
1 9 TRP 4.489 0.349 12 0 "[ . 1 . 2]"
1 10 ASP 3.721 0.256 15 0 "[ . 1 . 2]"
1 11 HIS 1.076 0.131 16 0 "[ . 1 . 2]"
1 12 ILE 2.844 0.216 15 0 "[ . 1 . 2]"
1 13 GLU 2.877 0.131 16 0 "[ . 1 . 2]"
1 14 VAL 5.836 0.275 9 0 "[ . 1 . 2]"
1 15 SER 4.522 0.275 9 0 "[ . 1 . 2]"
1 16 ASP 2.935 0.170 11 0 "[ . 1 . 2]"
1 17 ASP 6.885 0.187 9 0 "[ . 1 . 2]"
1 18 GLU 1.745 0.126 6 0 "[ . 1 . 2]"
1 19 ASP 0.576 0.480 19 0 "[ . 1 . 2]"
1 20 GLU 2.157 0.109 10 0 "[ . 1 . 2]"
1 21 THR 1.943 0.109 10 0 "[ . 1 . 2]"
1 22 HIS 0.058 0.032 19 0 "[ . 1 . 2]"
1 25 ILE 0.047 0.010 7 0 "[ . 1 . 2]"
1 26 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 THR 0.001 0.001 12 0 "[ . 1 . 2]"
1 29 SER 0.001 0.001 12 0 "[ . 1 . 2]"
1 30 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ALA 0.055 0.041 15 0 "[ . 1 . 2]"
1 38 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 VAL 0.064 0.041 15 0 "[ . 1 . 2]"
1 40 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 MET 0.052 0.019 11 0 "[ . 1 . 2]"
1 43 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 LYS 0.105 0.014 6 0 "[ . 1 . 2]"
1 49 LYS 0.105 0.014 6 0 "[ . 1 . 2]"
1 50 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 LEU 1.162 0.136 17 0 "[ . 1 . 2]"
1 53 ASP 1.375 0.136 17 0 "[ . 1 . 2]"
1 54 ARG 1.047 0.064 5 0 "[ . 1 . 2]"
1 55 GLY 0.506 0.052 12 0 "[ . 1 . 2]"
1 56 CYS 0.819 0.064 5 0 "[ . 1 . 2]"
1 57 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 CYS 0.008 0.008 7 0 "[ . 1 . 2]"
1 60 LYS 0.145 0.021 5 0 "[ . 1 . 2]"
1 61 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 62 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 VAL 0.218 0.025 12 0 "[ . 1 . 2]"
1 64 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 66 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 67 GLN 0.027 0.027 12 0 "[ . 1 . 2]"
1 68 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 69 LYS 0.349 0.087 12 0 "[ . 1 . 2]"
1 70 LEU 0.145 0.098 12 0 "[ . 1 . 2]"
1 71 LYS 0.547 0.098 12 0 "[ . 1 . 2]"
1 72 GLU 0.051 0.028 7 0 "[ . 1 . 2]"
1 73 LEU 12.256 0.180 7 0 "[ . 1 . 2]"
1 74 GLU 3.275 0.175 11 0 "[ . 1 . 2]"
1 75 VAL 4.065 0.127 10 0 "[ . 1 . 2]"
1 76 ALA 2.182 0.104 3 0 "[ . 1 . 2]"
1 77 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 79 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 81 ALA 0.760 0.054 11 0 "[ . 1 . 2]"
1 82 GLU 1.551 0.093 11 0 "[ . 1 . 2]"
1 83 LEU 5.539 0.115 9 0 "[ . 1 . 2]"
1 84 GLU 2.608 0.115 9 0 "[ . 1 . 2]"
1 85 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 86 LEU 4.353 0.141 11 0 "[ . 1 . 2]"
1 87 GLN 0.989 0.069 7 0 "[ . 1 . 2]"
1 88 ALA 1.055 0.069 7 0 "[ . 1 . 2]"
1 89 GLU 1.710 0.214 11 0 "[ . 1 . 2]"
1 90 ALA 1.419 0.141 11 0 "[ . 1 . 2]"
1 91 GLN 1.710 0.214 11 0 "[ . 1 . 2]"
1 92 GLN 0.996 0.065 12 0 "[ . 1 . 2]"
1 93 LEU 3.891 0.123 12 0 "[ . 1 . 2]"
1 94 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 95 LYS 1.157 0.092 11 0 "[ . 1 . 2]"
1 96 GLU 2.094 0.123 12 0 "[ . 1 . 2]"
1 97 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 98 ARG 0.504 0.087 12 0 "[ . 1 . 2]"
1 99 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 100 TRP 0.008 0.008 7 0 "[ . 1 . 2]"
1 101 GLU 0.162 0.046 12 0 "[ . 1 . 2]"
1 102 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 103 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 104 LEU 0.413 0.086 7 0 "[ . 1 . 2]"
1 105 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 106 GLU 0.512 0.062 12 0 "[ . 1 . 2]"
1 107 MET 0.320 0.086 7 0 "[ . 1 . 2]"
1 108 ARG 0.034 0.016 13 0 "[ . 1 . 2]"
1 109 LYS 0.486 0.062 12 0 "[ . 1 . 2]"
1 110 LYS 0.034 0.016 13 0 "[ . 1 . 2]"
1 111 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 112 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 113 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 114 MET 0.154 0.040 12 0 "[ . 1 . 2]"
1 115 PRO 0.003 0.002 11 0 "[ . 1 . 2]"
1 116 TRP 0.063 0.040 12 0 "[ . 1 . 2]"
1 117 ASN 0.018 0.011 12 0 "[ . 1 . 2]"
1 118 VAL 0.287 0.067 13 0 "[ . 1 . 2]"
1 119 ASP 0.014 0.006 11 0 "[ . 1 . 2]"
1 120 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 121 LEU 0.000 0.000 . 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 12 ILE H 1 13 GLU H . . 4.180 2.108 1.848 2.681 . 0 0 "[ . 1 . 2]" 1
2 1 76 ALA H 1 76 ALA MB . . 3.190 2.092 2.053 2.298 . 0 0 "[ . 1 . 2]" 1
3 1 87 GLN H 1 88 ALA H . . 3.930 2.690 2.672 2.719 . 0 0 "[ . 1 . 2]" 1
4 1 75 VAL H 1 76 ALA H . . 3.720 2.337 2.300 2.351 . 0 0 "[ . 1 . 2]" 1
5 1 74 GLU H 1 76 ALA H . . 4.740 4.190 4.156 4.198 . 0 0 "[ . 1 . 2]" 1
6 1 73 LEU H 1 76 ALA H . . 4.940 5.032 5.010 5.044 0.104 3 0 "[ . 1 . 2]" 1
7 1 76 ALA H 1 77 GLU H . . 5.750 3.472 2.450 4.619 . 0 0 "[ . 1 . 2]" 1
8 1 13 GLU H 1 14 VAL H . . 3.690 3.568 3.528 3.609 . 0 0 "[ . 1 . 2]" 1
9 1 16 ASP H 1 17 ASP H . . 3.890 2.641 2.592 2.790 . 0 0 "[ . 1 . 2]" 1
10 1 90 ALA H 1 91 GLN H . . 4.090 2.841 2.799 2.852 . 0 0 "[ . 1 . 2]" 1
11 1 89 GLU H 1 90 ALA H . . 4.070 2.855 2.683 2.894 . 0 0 "[ . 1 . 2]" 1
12 1 63 VAL H 1 64 ALA H . . 4.500 2.785 2.654 2.850 . 0 0 "[ . 1 . 2]" 1
13 1 64 ALA H 1 65 GLU H . . 3.970 2.851 2.786 2.902 . 0 0 "[ . 1 . 2]" 1
14 1 60 LYS H 1 61 ARG H . . 4.340 2.828 2.759 2.879 . 0 0 "[ . 1 . 2]" 1
15 1 61 ARG H 1 63 VAL H . . 4.910 4.424 4.277 4.621 . 0 0 "[ . 1 . 2]" 1
16 1 95 LYS H 1 96 GLU H . . 4.220 2.505 2.491 2.520 . 0 0 "[ . 1 . 2]" 1
17 1 94 ARG H 1 95 LYS H . . 4.360 2.807 2.746 2.817 . 0 0 "[ . 1 . 2]" 1
18 1 95 LYS H 1 98 ARG H . . 4.660 4.633 4.608 4.747 0.087 12 0 "[ . 1 . 2]" 1
19 1 93 LEU H 1 95 LYS H . . 5.310 4.064 4.032 4.093 . 0 0 "[ . 1 . 2]" 1
20 1 95 LYS H 1 97 GLU H . . 5.100 4.199 3.989 4.305 . 0 0 "[ . 1 . 2]" 1
21 1 118 VAL H 1 119 ASP H . . 5.160 2.724 1.903 3.688 . 0 0 "[ . 1 . 2]" 1
22 1 20 GLU H 1 21 THR H . . 3.950 2.535 2.115 4.026 0.076 10 0 "[ . 1 . 2]" 1
23 1 92 GLN H 1 93 LEU H . . 4.110 2.823 2.807 2.861 . 0 0 "[ . 1 . 2]" 1
24 1 92 GLN H 1 95 LYS H . . 4.950 4.606 4.559 4.622 . 0 0 "[ . 1 . 2]" 1
25 1 8 VAL H 1 9 TRP H . . 4.110 2.476 1.829 3.229 . 0 0 "[ . 1 . 2]" 1
26 1 86 LEU H 1 87 GLN H . . 4.290 2.609 2.570 2.768 . 0 0 "[ . 1 . 2]" 1
27 1 97 GLU H 1 98 ARG H . . 4.510 2.613 2.566 2.685 . 0 0 "[ . 1 . 2]" 1
28 1 96 GLU H 1 97 GLU H . . 4.660 2.719 2.499 2.766 . 0 0 "[ . 1 . 2]" 1
29 1 94 ARG H 1 97 GLU H . . 5.580 4.829 4.705 4.858 . 0 0 "[ . 1 . 2]" 1
30 1 97 GLU H 1 100 TRP H . . 5.690 4.728 4.555 4.870 . 0 0 "[ . 1 . 2]" 1
31 1 109 LYS H 1 110 LYS H . . 3.950 2.605 2.539 2.658 . 0 0 "[ . 1 . 2]" 1
32 1 108 ARG H 1 109 LYS H . . 4.120 2.444 2.417 2.545 . 0 0 "[ . 1 . 2]" 1
33 1 106 GLU H 1 109 LYS H . . 4.480 4.504 4.486 4.542 0.062 12 0 "[ . 1 . 2]" 1
34 1 73 LEU H 1 75 VAL H . . 4.890 4.029 3.999 4.044 . 0 0 "[ . 1 . 2]" 1
35 1 66 CYS H 1 67 GLN H . . 4.090 2.867 2.736 2.916 . 0 0 "[ . 1 . 2]" 1
36 1 67 GLN H 1 68 ARG H . . 4.090 2.894 2.826 2.963 . 0 0 "[ . 1 . 2]" 1
37 1 63 VAL H 1 67 GLN H . . 6.000 5.721 5.659 5.868 . 0 0 "[ . 1 . 2]" 1
38 1 64 ALA H 1 67 GLN H . . 4.850 4.627 4.530 4.707 . 0 0 "[ . 1 . 2]" 1
39 1 111 GLU H 1 112 LYS H . . 4.460 2.712 2.514 2.862 . 0 0 "[ . 1 . 2]" 1
40 1 110 LYS H 1 112 LYS H . . 4.680 3.822 3.594 4.051 . 0 0 "[ . 1 . 2]" 1
41 1 112 LYS H 1 114 MET H . . 5.220 4.192 3.857 4.470 . 0 0 "[ . 1 . 2]" 1
42 1 113 SER H 1 114 MET H . . 5.040 2.525 1.922 2.750 . 0 0 "[ . 1 . 2]" 1
43 1 84 GLU H 1 85 ARG H . . 3.900 2.709 2.667 2.756 . 0 0 "[ . 1 . 2]" 1
44 1 84 GLU H 1 87 GLN H . . 5.140 4.559 4.520 4.715 . 0 0 "[ . 1 . 2]" 1
45 1 83 LEU H 1 84 GLU H . . 3.890 2.577 2.529 2.669 . 0 0 "[ . 1 . 2]" 1
46 1 70 LEU H 1 71 LYS H . . 4.080 2.681 2.643 2.755 . 0 0 "[ . 1 . 2]" 1
47 1 71 LYS H 1 74 GLU H . . 4.430 4.395 4.352 4.513 0.083 7 0 "[ . 1 . 2]" 1
48 1 8 VAL H 1 8 VAL HB . . 3.630 3.136 2.407 3.839 0.209 12 0 "[ . 1 . 2]" 1
49 1 8 VAL H 1 8 VAL QG . . 3.190 2.451 2.184 2.712 . 0 0 "[ . 1 . 2]" 1
50 1 14 VAL H 1 14 VAL HB . . 2.840 2.810 2.474 2.860 0.020 8 0 "[ . 1 . 2]" 1
51 1 118 VAL H 1 118 VAL HB . . 3.550 3.005 2.440 3.617 0.067 13 0 "[ . 1 . 2]" 1
52 1 118 VAL H 1 118 VAL QG . . 3.120 2.170 1.854 2.759 . 0 0 "[ . 1 . 2]" 1
53 1 4 VAL H 1 4 VAL HB . . 3.530 3.286 2.588 3.600 0.070 11 0 "[ . 1 . 2]" 1
54 1 4 VAL H 1 4 VAL MG1 . . 4.180 2.755 1.928 4.000 . 0 0 "[ . 1 . 2]" 1
55 1 4 VAL H 1 4 VAL MG2 . . 4.180 2.703 1.978 3.919 . 0 0 "[ . 1 . 2]" 1
56 1 14 VAL H 1 14 VAL QG . . 2.750 2.551 2.353 2.667 . 0 0 "[ . 1 . 2]" 1
57 1 39 VAL H 1 39 VAL QG . . 3.370 2.118 1.823 2.221 . 0 0 "[ . 1 . 2]" 1
58 1 75 VAL H 1 75 VAL QG . . 2.930 1.964 1.932 2.008 . 0 0 "[ . 1 . 2]" 1
59 1 5 ASP H 1 5 ASP HB2 . . 3.900 3.121 2.138 3.897 . 0 0 "[ . 1 . 2]" 1
60 1 6 TYR H 1 6 TYR HB3 . . 3.770 3.584 3.205 3.936 0.166 3 0 "[ . 1 . 2]" 1
61 1 6 TYR H 1 6 TYR HB2 . . 3.770 2.862 2.206 3.769 . 0 0 "[ . 1 . 2]" 1
62 1 5 ASP HA 1 6 TYR H . . 3.050 2.570 2.215 3.101 0.051 19 0 "[ . 1 . 2]" 1
63 1 9 TRP H 1 9 TRP HB3 . . 3.570 3.259 2.696 3.823 0.253 16 0 "[ . 1 . 2]" 1
64 1 9 TRP H 1 9 TRP HB2 . . 3.570 2.367 2.081 3.639 0.069 8 0 "[ . 1 . 2]" 1
65 1 10 ASP H 1 10 ASP QB . . 3.240 2.682 2.307 2.973 . 0 0 "[ . 1 . 2]" 1
66 1 12 ILE H 1 12 ILE HB . . 3.890 3.694 3.609 3.756 . 0 0 "[ . 1 . 2]" 1
67 1 12 ILE H 1 12 ILE HG12 . . 3.720 2.166 1.938 2.509 . 0 0 "[ . 1 . 2]" 1
68 1 12 ILE H 1 12 ILE HG13 . . 3.720 3.480 3.018 3.772 0.052 16 0 "[ . 1 . 2]" 1
69 1 12 ILE H 1 12 ILE MD . . 3.590 2.690 1.914 3.663 0.073 19 0 "[ . 1 . 2]" 1
70 1 13 GLU H 1 13 GLU QG . . 3.560 3.590 3.563 3.615 0.055 1 0 "[ . 1 . 2]" 1
71 1 13 GLU H 1 13 GLU QB . . 3.180 3.003 2.980 3.028 . 0 0 "[ . 1 . 2]" 1
72 1 16 ASP H 1 16 ASP HB3 . . 4.190 3.908 3.694 4.072 . 0 0 "[ . 1 . 2]" 1
73 1 16 ASP H 1 16 ASP HB2 . . 4.190 3.241 2.979 3.752 . 0 0 "[ . 1 . 2]" 1
74 1 17 ASP H 1 17 ASP HB3 . . 3.810 3.767 3.663 3.857 0.047 9 0 "[ . 1 . 2]" 1
75 1 17 ASP H 1 17 ASP HB2 . . 3.010 3.010 2.972 3.197 0.187 9 0 "[ . 1 . 2]" 1
76 1 18 GLU H 1 18 GLU HA . . 2.690 2.710 2.275 2.816 0.126 6 0 "[ . 1 . 2]" 1
77 1 18 GLU H 1 18 GLU QG . . 3.070 2.745 2.493 3.060 . 0 0 "[ . 1 . 2]" 1
78 1 19 ASP H 1 19 ASP HB3 . . 3.030 2.996 2.925 3.067 0.037 19 0 "[ . 1 . 2]" 1
79 1 19 ASP H 1 19 ASP HB2 . . 3.030 2.460 2.147 3.510 0.480 19 0 "[ . 1 . 2]" 1
80 1 20 GLU H 1 20 GLU HB3 . . 3.260 2.829 2.599 3.362 0.102 14 0 "[ . 1 . 2]" 1
81 1 20 GLU H 1 20 GLU QG . . 3.390 2.250 2.017 3.407 0.017 14 0 "[ . 1 . 2]" 1
82 1 25 ILE H 1 25 ILE HB . . 3.740 3.491 2.395 3.741 0.001 13 0 "[ . 1 . 2]" 1
83 1 25 ILE H 1 25 ILE MG . . 3.820 2.716 2.065 3.609 . 0 0 "[ . 1 . 2]" 1
84 1 25 ILE H 1 25 ILE MD . . 3.540 3.409 1.935 3.550 0.010 7 0 "[ . 1 . 2]" 1
85 1 5 ASP H 1 5 ASP HB3 . . 3.900 3.337 2.614 3.844 . 0 0 "[ . 1 . 2]" 1
86 1 25 ILE H 1 26 ASP H . . 4.840 4.521 4.366 4.636 . 0 0 "[ . 1 . 2]" 1
87 1 5 ASP H 1 6 TYR H . . 5.020 4.264 2.116 4.588 . 0 0 "[ . 1 . 2]" 1
88 1 88 ALA H 1 89 GLU H . . 3.760 2.708 2.684 2.823 . 0 0 "[ . 1 . 2]" 1
89 1 85 ARG H 1 86 LEU H . . 3.910 2.652 2.570 2.847 . 0 0 "[ . 1 . 2]" 1
90 1 104 LEU H 1 105 GLU H . . 4.040 2.801 2.729 2.957 . 0 0 "[ . 1 . 2]" 1
91 1 103 LYS H 1 104 LEU H . . 3.870 2.801 2.735 2.939 . 0 0 "[ . 1 . 2]" 1
92 1 102 GLN H 1 103 LYS H . . 3.760 2.850 2.790 2.928 . 0 0 "[ . 1 . 2]" 1
93 1 100 TRP H 1 101 GLU H . . 3.750 2.767 2.728 2.811 . 0 0 "[ . 1 . 2]" 1
94 1 99 SER H 1 100 TRP H . . 4.230 2.740 2.605 2.879 . 0 0 "[ . 1 . 2]" 1
95 1 99 SER H 1 101 GLU H . . 4.460 4.156 4.052 4.285 . 0 0 "[ . 1 . 2]" 1
96 1 59 CYS H 1 60 LYS H . . 4.900 2.839 2.702 2.944 . 0 0 "[ . 1 . 2]" 1
97 1 58 GLU H 1 59 CYS H . . 5.220 2.767 2.675 2.845 . 0 0 "[ . 1 . 2]" 1
98 1 57 ARG H 1 58 GLU H . . 3.930 2.645 2.615 2.691 . 0 0 "[ . 1 . 2]" 1
99 1 54 ARG H 1 55 GLY H . . 3.750 2.726 2.676 2.851 . 0 0 "[ . 1 . 2]" 1
100 1 55 GLY H 1 56 CYS H . . 3.750 2.598 2.574 2.646 . 0 0 "[ . 1 . 2]" 1
101 1 56 CYS H 1 57 ARG H . . 3.870 2.669 2.640 2.727 . 0 0 "[ . 1 . 2]" 1
102 1 57 ARG H 1 59 CYS H . . 5.140 4.357 4.224 4.486 . 0 0 "[ . 1 . 2]" 1
103 1 53 ASP H 1 54 ARG H . . 3.940 2.716 2.669 2.800 . 0 0 "[ . 1 . 2]" 1
104 1 60 LYS H 1 63 VAL H . . 5.950 4.875 4.840 4.954 . 0 0 "[ . 1 . 2]" 1
105 1 59 CYS H 1 61 ARG H . . 4.680 4.226 4.115 4.434 . 0 0 "[ . 1 . 2]" 1
106 1 69 LYS H 1 71 LYS H . . 3.670 3.687 3.674 3.757 0.087 12 0 "[ . 1 . 2]" 1
107 1 69 LYS H 1 70 LEU H . . 3.950 2.842 2.816 2.877 . 0 0 "[ . 1 . 2]" 1
108 1 9 TRP H 1 10 ASP H . . 3.950 2.491 1.863 2.704 . 0 0 "[ . 1 . 2]" 1
109 1 62 LYS H 1 63 VAL H . . 4.730 2.909 2.850 2.943 . 0 0 "[ . 1 . 2]" 1
110 1 10 ASP H 1 13 GLU H . . 4.750 4.628 4.048 4.783 0.033 12 0 "[ . 1 . 2]" 1
111 1 73 LEU H 1 74 GLU H . . 3.900 2.313 2.308 2.316 . 0 0 "[ . 1 . 2]" 1
112 1 74 GLU H 1 75 VAL H . . 3.770 2.727 2.715 2.731 . 0 0 "[ . 1 . 2]" 1
113 1 116 TRP H 1 117 ASN H . . 5.210 2.496 2.099 2.622 . 0 0 "[ . 1 . 2]" 1
114 1 104 LEU H 1 106 GLU H . . 4.470 4.014 3.790 4.127 . 0 0 "[ . 1 . 2]" 1
115 1 50 GLU H 1 51 GLU H . . 3.720 2.805 2.621 2.888 . 0 0 "[ . 1 . 2]" 1
116 1 49 LYS H 1 50 GLU H . . 4.010 2.847 2.782 2.918 . 0 0 "[ . 1 . 2]" 1
117 1 89 GLU H 1 91 GLN H . . 3.840 3.925 3.911 4.054 0.214 11 0 "[ . 1 . 2]" 1
118 1 93 LEU H 1 94 ARG H . . 4.600 2.689 2.652 2.723 . 0 0 "[ . 1 . 2]" 1
119 1 92 GLN H 1 94 ARG H . . 4.860 4.221 4.158 4.261 . 0 0 "[ . 1 . 2]" 1
120 1 54 ARG H 1 56 CYS H . . 3.810 3.851 3.829 3.874 0.064 5 0 "[ . 1 . 2]" 1
121 1 53 ASP H 1 55 GLY H . . 4.460 4.485 4.467 4.512 0.052 12 0 "[ . 1 . 2]" 1
122 1 72 GLU H 1 73 LEU H . . 3.940 2.546 2.439 2.683 . 0 0 "[ . 1 . 2]" 1
123 1 72 GLU H 1 74 GLU H . . 4.820 3.962 3.903 4.095 . 0 0 "[ . 1 . 2]" 1
124 1 98 ARG H 1 99 SER H . . 3.910 2.733 2.583 2.803 . 0 0 "[ . 1 . 2]" 1
125 1 6 TYR H 1 7 SER H . . 4.500 4.356 3.117 4.546 0.046 14 0 "[ . 1 . 2]" 1
126 1 96 GLU H 1 98 ARG H . . 4.110 4.127 4.121 4.156 0.046 12 0 "[ . 1 . 2]" 1
127 1 43 GLU H 1 44 GLN H . . 3.940 2.745 2.539 2.924 . 0 0 "[ . 1 . 2]" 1
128 1 82 GLU H 1 85 ARG H . . 5.420 4.930 4.854 4.994 . 0 0 "[ . 1 . 2]" 1
129 1 81 ALA H 1 82 GLU H . . 4.920 2.617 2.325 2.784 . 0 0 "[ . 1 . 2]" 1
130 1 83 LEU H 1 85 ARG H . . 4.520 4.274 4.061 4.423 . 0 0 "[ . 1 . 2]" 1
131 1 64 ALA MB 1 65 GLU H . . 3.450 2.313 2.169 2.380 . 0 0 "[ . 1 . 2]" 1
132 1 83 LEU H 1 83 LEU QD . . 3.240 2.012 1.983 2.026 . 0 0 "[ . 1 . 2]" 1
133 1 73 LEU H 1 73 LEU QD . . 3.300 3.477 3.471 3.480 0.180 7 0 "[ . 1 . 2]" 1
134 1 86 LEU H 1 86 LEU QD . . 3.330 3.303 2.914 3.461 0.131 9 0 "[ . 1 . 2]" 1
135 1 88 ALA H 1 88 ALA MB . . 3.050 2.038 2.034 2.042 . 0 0 "[ . 1 . 2]" 1
136 1 90 ALA H 1 90 ALA MB . . 3.630 2.209 2.101 2.239 . 0 0 "[ . 1 . 2]" 1
137 1 104 LEU H 1 104 LEU QD . . 3.850 3.077 2.439 3.736 . 0 0 "[ . 1 . 2]" 1
138 1 121 LEU H 1 121 LEU HB2 . . 4.080 2.711 2.046 3.836 . 0 0 "[ . 1 . 2]" 1
139 1 121 LEU H 1 121 LEU HB3 . . 4.080 3.373 2.631 3.881 . 0 0 "[ . 1 . 2]" 1
140 1 121 LEU H 1 121 LEU QD . . 4.640 3.315 2.177 4.120 . 0 0 "[ . 1 . 2]" 1
141 1 4 VAL HA 1 5 ASP H . . 3.440 2.284 2.140 2.549 . 0 0 "[ . 1 . 2]" 1
142 1 4 VAL HB 1 5 ASP H . . 4.450 3.555 2.059 4.473 0.023 15 0 "[ . 1 . 2]" 1
143 1 4 VAL MG2 1 5 ASP H . . 4.540 3.464 2.228 4.333 . 0 0 "[ . 1 . 2]" 1
144 1 4 VAL MG1 1 5 ASP H . . 4.540 3.560 2.909 3.935 . 0 0 "[ . 1 . 2]" 1
145 1 5 ASP HB2 1 6 TYR H . . 4.030 2.952 1.952 4.060 0.030 14 0 "[ . 1 . 2]" 1
146 1 5 ASP HB3 1 6 TYR H . . 4.030 3.141 2.075 4.060 0.030 19 0 "[ . 1 . 2]" 1
147 1 6 TYR HB2 1 7 SER H . . 5.450 3.743 2.625 4.522 . 0 0 "[ . 1 . 2]" 1
148 1 6 TYR HB3 1 7 SER H . . 5.450 2.993 1.959 4.655 . 0 0 "[ . 1 . 2]" 1
149 1 7 SER HB2 1 8 VAL H . . 4.510 3.728 2.172 4.511 0.001 1 0 "[ . 1 . 2]" 1
150 1 7 SER HB3 1 8 VAL H . . 4.510 4.059 2.772 4.509 . 0 0 "[ . 1 . 2]" 1
151 1 8 VAL HA 1 9 TRP H . . 3.360 3.300 2.346 3.566 0.206 20 0 "[ . 1 . 2]" 1
152 1 7 SER HA 1 9 TRP H . . 4.670 3.901 3.186 4.658 . 0 0 "[ . 1 . 2]" 1
153 1 8 VAL HB 1 9 TRP H . . 3.790 3.432 1.935 4.139 0.349 12 0 "[ . 1 . 2]" 1
154 1 9 TRP HB2 1 10 ASP H . . 4.040 3.688 3.072 4.284 0.244 20 0 "[ . 1 . 2]" 1
155 1 9 TRP HB3 1 10 ASP H . . 4.040 3.543 3.045 4.226 0.186 8 0 "[ . 1 . 2]" 1
156 1 8 VAL HA 1 10 ASP H . . 3.900 3.589 3.218 4.102 0.202 15 0 "[ . 1 . 2]" 1
157 1 10 ASP QB 1 11 HIS H . . 4.550 3.078 2.192 3.761 . 0 0 "[ . 1 . 2]" 1
158 1 11 HIS HB3 1 12 ILE H . . 3.960 3.201 2.509 3.935 . 0 0 "[ . 1 . 2]" 1
159 1 11 HIS HB2 1 12 ILE H . . 3.960 3.251 3.065 3.439 . 0 0 "[ . 1 . 2]" 1
160 1 10 ASP HA 1 12 ILE H . . 3.490 3.580 3.500 3.706 0.216 15 0 "[ . 1 . 2]" 1
161 1 12 ILE HA 1 13 GLU H . . 4.730 3.469 3.431 3.526 . 0 0 "[ . 1 . 2]" 1
162 1 12 ILE HB 1 13 GLU H . . 3.940 3.843 3.457 4.011 0.071 16 0 "[ . 1 . 2]" 1
163 1 12 ILE HG12 1 13 GLU H . . 4.230 2.380 1.910 2.961 . 0 0 "[ . 1 . 2]" 1
164 1 12 ILE HG13 1 13 GLU H . . 4.230 3.328 2.319 4.057 . 0 0 "[ . 1 . 2]" 1
165 1 11 HIS HB3 1 13 GLU H . . 5.110 4.973 4.498 5.123 0.013 20 0 "[ . 1 . 2]" 1
166 1 11 HIS HB2 1 13 GLU H . . 5.110 5.026 4.884 5.167 0.057 15 0 "[ . 1 . 2]" 1
167 1 13 GLU HA 1 14 VAL H . . 2.480 2.176 2.162 2.191 . 0 0 "[ . 1 . 2]" 1
168 1 13 GLU QG 1 14 VAL H . . 3.550 3.586 3.556 3.618 0.068 1 0 "[ . 1 . 2]" 1
169 1 13 GLU QB 1 14 VAL H . . 4.460 3.796 3.752 3.835 . 0 0 "[ . 1 . 2]" 1
170 1 12 ILE HG12 1 14 VAL H . . 4.960 4.372 3.721 5.001 0.041 1 0 "[ . 1 . 2]" 1
171 1 12 ILE HG13 1 14 VAL H . . 4.960 4.489 3.534 4.981 0.021 7 0 "[ . 1 . 2]" 1
172 1 14 VAL HA 1 15 SER H . . 3.270 3.225 3.167 3.545 0.275 9 0 "[ . 1 . 2]" 1
173 1 13 GLU HA 1 15 SER H . . 4.060 3.337 3.247 3.828 . 0 0 "[ . 1 . 2]" 1
174 1 14 VAL HB 1 15 SER H . . 3.640 3.625 2.522 3.805 0.165 16 0 "[ . 1 . 2]" 1
175 1 14 VAL QG 1 15 SER H . . 4.240 3.564 2.244 3.694 . 0 0 "[ . 1 . 2]" 1
176 1 15 SER HA 1 16 ASP H . . 3.440 2.868 2.754 3.006 . 0 0 "[ . 1 . 2]" 1
177 1 15 SER HB2 1 16 ASP H . . 4.380 4.291 4.079 4.385 0.005 11 0 "[ . 1 . 2]" 1
178 1 15 SER HB3 1 16 ASP H . . 4.380 4.271 4.252 4.320 . 0 0 "[ . 1 . 2]" 1
179 1 14 VAL QG 1 16 ASP H . . 5.110 3.985 3.879 4.505 . 0 0 "[ . 1 . 2]" 1
180 1 16 ASP HA 1 17 ASP H . . 2.810 2.956 2.835 2.980 0.170 11 0 "[ . 1 . 2]" 1
181 1 15 SER HB3 1 17 ASP H . . 4.100 4.118 4.104 4.152 0.052 11 0 "[ . 1 . 2]" 1
182 1 15 SER HB2 1 17 ASP H . . 4.100 4.086 3.856 4.126 0.026 1 0 "[ . 1 . 2]" 1
183 1 19 ASP HA 1 20 GLU H . . 2.880 2.662 2.249 2.727 . 0 0 "[ . 1 . 2]" 1
184 1 19 ASP HB3 1 20 GLU H . . 3.700 2.545 2.350 3.694 . 0 0 "[ . 1 . 2]" 1
185 1 19 ASP HB2 1 20 GLU H . . 3.700 3.631 2.920 3.701 0.001 13 0 "[ . 1 . 2]" 1
186 1 20 GLU H 1 21 THR MG . . 4.660 3.665 3.229 4.769 0.109 10 0 "[ . 1 . 2]" 1
187 1 21 THR H 1 21 THR MG . . 3.710 2.602 2.045 3.563 . 0 0 "[ . 1 . 2]" 1
188 1 20 GLU H 1 20 GLU HB2 . . 3.760 3.613 2.169 3.763 0.003 13 0 "[ . 1 . 2]" 1
189 1 20 GLU HB2 1 21 THR H . . 4.400 4.348 3.968 4.442 0.042 14 0 "[ . 1 . 2]" 1
190 1 20 GLU HB3 1 21 THR H . . 4.400 4.357 4.298 4.472 0.072 17 0 "[ . 1 . 2]" 1
191 1 20 GLU QG 1 21 THR H . . 4.390 3.209 2.919 4.495 0.105 14 0 "[ . 1 . 2]" 1
192 1 21 THR H 1 21 THR HB . . 4.020 3.606 2.854 3.947 . 0 0 "[ . 1 . 2]" 1
193 1 20 GLU HA 1 21 THR H . . 3.200 3.101 2.229 3.230 0.030 4 0 "[ . 1 . 2]" 1
194 1 21 THR MG 1 22 HIS H . . 5.110 3.620 1.913 4.388 . 0 0 "[ . 1 . 2]" 1
195 1 25 ILE HB 1 26 ASP H . . 4.680 2.675 1.959 4.404 . 0 0 "[ . 1 . 2]" 1
196 1 30 LEU H 1 30 LEU QD . . 4.590 2.919 2.015 3.681 . 0 0 "[ . 1 . 2]" 1
197 1 30 LEU QD 1 31 PHE H . . 4.680 3.761 3.498 4.128 . 0 0 "[ . 1 . 2]" 1
198 1 37 ALA MB 1 38 ARG H . . 4.980 2.304 2.228 2.551 . 0 0 "[ . 1 . 2]" 1
199 1 39 VAL QG 1 40 GLU H . . 4.010 3.058 2.081 3.311 . 0 0 "[ . 1 . 2]" 1
200 1 52 LEU MD1 1 53 ASP H . . 4.500 4.039 3.837 4.502 0.002 20 0 "[ . 1 . 2]" 1
201 1 52 LEU MD2 1 53 ASP H . . 4.500 4.289 2.937 4.513 0.013 1 0 "[ . 1 . 2]" 1
202 1 63 VAL H 1 63 VAL MG1 . . 4.340 3.438 1.952 3.767 . 0 0 "[ . 1 . 2]" 1
203 1 63 VAL H 1 63 VAL MG2 . . 4.340 2.060 1.942 2.206 . 0 0 "[ . 1 . 2]" 1
204 1 64 ALA H 1 64 ALA MB . . 3.290 2.170 2.092 2.234 . 0 0 "[ . 1 . 2]" 1
205 1 63 VAL MG1 1 64 ALA H . . 4.070 3.552 3.346 3.903 . 0 0 "[ . 1 . 2]" 1
206 1 63 VAL MG2 1 64 ALA H . . 4.070 3.530 2.238 3.885 . 0 0 "[ . 1 . 2]" 1
207 1 64 ALA MB 1 67 GLN H . . 4.980 4.793 4.623 4.911 . 0 0 "[ . 1 . 2]" 1
208 1 70 LEU H 1 70 LEU QD . . 3.410 2.655 1.893 2.983 . 0 0 "[ . 1 . 2]" 1
209 1 70 LEU QD 1 71 LYS H . . 3.790 3.511 2.614 3.888 0.098 12 0 "[ . 1 . 2]" 1
210 1 73 LEU QD 1 74 GLU H . . 3.530 3.689 3.676 3.705 0.175 11 0 "[ . 1 . 2]" 1
211 1 75 VAL H 1 76 ALA MB . . 3.970 3.958 3.936 4.052 0.082 7 0 "[ . 1 . 2]" 1
212 1 76 ALA MB 1 77 GLU H . . 4.460 2.636 2.061 3.689 . 0 0 "[ . 1 . 2]" 1
213 1 81 ALA MB 1 82 GLU H . . 3.560 2.839 2.681 3.070 . 0 0 "[ . 1 . 2]" 1
214 1 82 GLU H 1 83 LEU QD . . 3.730 3.808 3.799 3.823 0.093 11 0 "[ . 1 . 2]" 1
215 1 81 ALA MB 1 83 LEU H . . 4.620 4.613 4.518 4.644 0.024 9 0 "[ . 1 . 2]" 1
216 1 87 GLN H 1 88 ALA MB . . 4.180 4.229 4.214 4.249 0.069 7 0 "[ . 1 . 2]" 1
217 1 88 ALA MB 1 89 GLU H . . 3.410 2.700 2.548 2.764 . 0 0 "[ . 1 . 2]" 1
218 1 93 LEU H 1 93 LEU MD1 . . 4.530 2.647 2.621 2.667 . 0 0 "[ . 1 . 2]" 1
219 1 93 LEU H 1 93 LEU MD2 . . 4.530 2.041 2.027 2.105 . 0 0 "[ . 1 . 2]" 1
220 1 101 GLU H 1 104 LEU QD . . 4.950 4.919 4.634 4.974 0.024 12 0 "[ . 1 . 2]" 1
221 1 104 LEU QD 1 107 MET H . . 4.180 4.193 4.160 4.266 0.086 7 0 "[ . 1 . 2]" 1
222 1 113 SER QB 1 114 MET H . . 4.980 3.611 2.901 4.010 . 0 0 "[ . 1 . 2]" 1
223 1 115 PRO HA 1 118 VAL H . . 4.490 3.794 3.317 4.487 . 0 0 "[ . 1 . 2]" 1
224 1 117 ASN HB2 1 118 VAL H . . 4.220 3.653 2.152 4.223 0.003 10 0 "[ . 1 . 2]" 1
225 1 117 ASN HB3 1 118 VAL H . . 4.220 2.617 1.963 4.129 . 0 0 "[ . 1 . 2]" 1
226 1 114 MET HA 1 117 ASN H . . 4.760 4.646 4.092 4.771 0.011 12 0 "[ . 1 . 2]" 1
227 1 118 VAL HB 1 119 ASP H . . 4.640 3.807 1.959 4.492 . 0 0 "[ . 1 . 2]" 1
228 1 116 TRP HA 1 119 ASP H . . 5.070 4.131 3.045 5.076 0.006 11 0 "[ . 1 . 2]" 1
229 1 115 PRO HA 1 119 ASP H . . 5.210 4.081 2.469 5.212 0.002 11 0 "[ . 1 . 2]" 1
230 1 118 VAL QG 1 119 ASP H . . 3.920 2.691 1.932 3.661 . 0 0 "[ . 1 . 2]" 1
231 1 118 VAL QG 1 120 THR H . . 5.690 4.077 2.196 5.656 . 0 0 "[ . 1 . 2]" 1
232 1 75 VAL QG 1 76 ALA H . . 3.620 2.000 1.986 2.066 . 0 0 "[ . 1 . 2]" 1
233 1 73 LEU QD 1 76 ALA H . . 4.410 3.215 3.205 3.231 . 0 0 "[ . 1 . 2]" 1
234 1 63 VAL H 1 65 GLU H . . 5.070 4.663 4.466 4.742 . 0 0 "[ . 1 . 2]" 1
235 1 86 LEU QD 1 90 ALA H . . 4.220 4.291 4.273 4.361 0.141 11 0 "[ . 1 . 2]" 1
236 1 120 THR MG 1 121 LEU H . . 5.050 3.171 1.932 4.416 . 0 0 "[ . 1 . 2]" 1
237 1 114 MET H 1 114 MET ME . . 4.590 4.536 4.056 4.598 0.008 16 0 "[ . 1 . 2]" 1
238 1 104 LEU QD 1 105 GLU H . . 4.130 3.750 3.477 3.886 . 0 0 "[ . 1 . 2]" 1
239 1 92 GLN H 1 93 LEU MD2 . . 4.710 3.663 3.645 3.768 . 0 0 "[ . 1 . 2]" 1
240 1 92 GLN H 1 93 LEU MD1 . . 4.710 4.760 4.754 4.775 0.065 12 0 "[ . 1 . 2]" 1
241 1 8 VAL H 1 10 ASP H . . 4.780 3.916 2.642 4.980 0.200 12 0 "[ . 1 . 2]" 1
242 1 8 VAL QG 1 10 ASP H . . 4.320 3.950 1.888 4.400 0.080 8 0 "[ . 1 . 2]" 1
243 1 108 ARG H 1 110 LYS H . . 3.970 3.932 3.655 3.986 0.016 13 0 "[ . 1 . 2]" 1
244 1 93 LEU MD1 1 95 LYS H . . 5.300 5.308 5.283 5.321 0.021 6 0 "[ . 1 . 2]" 1
245 1 93 LEU MD2 1 95 LYS H . . 5.300 5.344 5.331 5.392 0.092 11 0 "[ . 1 . 2]" 1
246 1 14 VAL QG 1 17 ASP H . . 4.280 2.975 2.676 4.392 0.112 9 0 "[ . 1 . 2]" 1
247 1 74 GLU H 1 75 VAL QG . . 4.030 3.621 3.592 3.651 . 0 0 "[ . 1 . 2]" 1
248 1 104 LEU QD 1 106 GLU H . . 4.900 4.836 4.513 4.908 0.008 12 0 "[ . 1 . 2]" 1
249 1 87 GLN H 1 89 GLU H . . 5.240 3.987 3.900 4.288 . 0 0 "[ . 1 . 2]" 1
250 1 101 GLU H 1 103 LYS H . . 5.180 4.347 4.201 4.606 . 0 0 "[ . 1 . 2]" 1
251 1 60 LYS H 1 63 VAL MG2 . . 5.410 4.254 3.970 4.397 . 0 0 "[ . 1 . 2]" 1
252 1 60 LYS H 1 63 VAL MG1 . . 5.910 5.675 4.608 5.931 0.021 5 0 "[ . 1 . 2]" 1
253 1 72 GLU H 1 75 VAL QG . . 4.610 4.581 4.501 4.638 0.028 7 0 "[ . 1 . 2]" 1
254 1 81 ALA H 1 84 GLU H . . 5.080 5.055 4.976 5.126 0.046 11 0 "[ . 1 . 2]" 1
255 1 81 ALA MB 1 84 GLU H . . 4.380 4.370 4.213 4.434 0.054 11 0 "[ . 1 . 2]" 1
256 1 98 ARG H 1 100 TRP H . . 4.670 4.321 4.127 4.449 . 0 0 "[ . 1 . 2]" 1
257 1 98 ARG H 1 101 GLU H . . 4.730 4.683 4.600 4.776 0.046 12 0 "[ . 1 . 2]" 1
258 1 7 SER H 1 8 VAL QG . . 6.000 3.721 2.435 4.841 . 0 0 "[ . 1 . 2]" 1
259 1 67 GLN H 1 70 LEU QD . . 4.170 3.670 3.463 4.197 0.027 12 0 "[ . 1 . 2]" 1
260 1 97 GLU H 1 99 SER H . . 5.410 4.166 3.924 4.282 . 0 0 "[ . 1 . 2]" 1
261 1 116 TRP H 1 118 VAL QG . . 5.110 4.639 4.019 5.113 0.003 15 0 "[ . 1 . 2]" 1
262 1 114 MET ME 1 116 TRP H . . 4.150 3.518 2.534 4.190 0.040 12 0 "[ . 1 . 2]" 1
263 1 72 GLU H 1 75 VAL H . . 5.810 5.412 5.357 5.520 . 0 0 "[ . 1 . 2]" 1
264 1 37 ALA MB 1 39 VAL H . . 4.530 4.507 4.362 4.571 0.041 15 0 "[ . 1 . 2]" 1
265 1 9 TRP H 1 10 ASP QB . . 4.600 4.521 3.959 4.856 0.256 15 0 "[ . 1 . 2]" 1
266 1 86 LEU H 1 88 ALA H . . 4.580 4.427 4.325 4.598 0.018 3 0 "[ . 1 . 2]" 1
267 1 61 ARG H 1 64 ALA MB . . 4.810 4.407 4.197 4.636 . 0 0 "[ . 1 . 2]" 1
268 1 52 LEU H 1 53 ASP H . . 4.320 2.865 2.795 3.013 . 0 0 "[ . 1 . 2]" 1
269 1 110 LYS H 1 111 GLU H . . 3.910 2.426 2.378 2.515 . 0 0 "[ . 1 . 2]" 1
270 1 82 GLU H 1 84 GLU H . . 4.500 4.153 4.050 4.362 . 0 0 "[ . 1 . 2]" 1
271 1 8 VAL QG 1 9 TRP H . . 3.640 3.218 2.009 3.704 0.064 12 0 "[ . 1 . 2]" 1
272 1 27 THR H 1 29 SER HA . . 5.280 5.239 5.061 5.281 0.001 12 0 "[ . 1 . 2]" 1
273 1 73 LEU QD 1 75 VAL H . . 4.010 4.131 4.117 4.137 0.127 10 0 "[ . 1 . 2]" 1
274 1 83 LEU QD 1 84 GLU H . . 3.740 3.847 3.828 3.855 0.115 9 0 "[ . 1 . 2]" 1
275 1 47 LYS H 1 49 LYS H . . 3.950 3.943 3.812 3.964 0.014 6 0 "[ . 1 . 2]" 1
276 1 14 VAL H 1 17 ASP H . . 4.290 4.370 4.146 4.395 0.105 20 0 "[ . 1 . 2]" 1
277 1 4 VAL H 1 4 VAL QG . . 3.480 2.105 1.893 2.608 . 0 0 "[ . 1 . 2]" 1
278 1 4 VAL QG 1 5 ASP H . . 3.820 2.946 2.214 3.414 . 0 0 "[ . 1 . 2]" 1
279 1 6 TYR QB 1 8 VAL H . . 4.580 4.102 2.322 4.636 0.056 15 0 "[ . 1 . 2]" 1
280 1 7 SER QB 1 8 VAL H . . 3.950 3.381 2.098 3.944 . 0 0 "[ . 1 . 2]" 1
281 1 9 TRP H 1 9 TRP QB . . 3.110 2.272 2.059 3.001 . 0 0 "[ . 1 . 2]" 1
282 1 9 TRP QB 1 10 ASP H . . 3.490 3.178 2.944 3.678 0.188 8 0 "[ . 1 . 2]" 1
283 1 11 HIS H 1 12 ILE QG . . 5.440 4.415 3.877 5.274 . 0 0 "[ . 1 . 2]" 1
284 1 11 HIS QB 1 12 ILE H . . 3.410 2.821 2.429 3.069 . 0 0 "[ . 1 . 2]" 1
285 1 11 HIS QB 1 13 GLU H . . 4.420 4.447 4.155 4.551 0.131 16 0 "[ . 1 . 2]" 1
286 1 12 ILE QG 1 13 GLU H . . 3.710 2.212 1.902 2.515 . 0 0 "[ . 1 . 2]" 1
287 1 12 ILE QG 1 14 VAL H . . 4.240 3.754 3.455 4.045 . 0 0 "[ . 1 . 2]" 1
288 1 15 SER H 1 15 SER QB . . 3.690 3.080 2.713 3.136 . 0 0 "[ . 1 . 2]" 1
289 1 15 SER QB 1 17 ASP H . . 3.600 3.653 3.534 3.669 0.069 9 0 "[ . 1 . 2]" 1
290 1 15 SER QB 1 18 GLU H . . 4.450 3.190 2.526 4.542 0.092 9 0 "[ . 1 . 2]" 1
291 1 16 ASP H 1 16 ASP QB . . 3.680 3.087 2.861 3.438 . 0 0 "[ . 1 . 2]" 1
292 1 19 ASP H 1 22 HIS QB . . 4.540 4.299 3.337 4.572 0.032 19 0 "[ . 1 . 2]" 1
293 1 20 GLU H 1 20 GLU QB . . 2.850 2.689 2.144 2.896 0.046 10 0 "[ . 1 . 2]" 1
294 1 20 GLU QB 1 21 THR H . . 3.850 3.872 3.714 3.896 0.046 19 0 "[ . 1 . 2]" 1
295 1 25 ILE H 1 25 ILE QG . . 3.820 2.245 1.930 3.547 . 0 0 "[ . 1 . 2]" 1
296 1 25 ILE QG 1 26 ASP H . . 5.020 3.754 2.561 4.275 . 0 0 "[ . 1 . 2]" 1
297 1 52 LEU H 1 52 LEU QD . . 3.900 2.791 1.906 3.751 . 0 0 "[ . 1 . 2]" 1
298 1 52 LEU QD 1 53 ASP H . . 3.630 3.628 2.900 3.766 0.136 17 0 "[ . 1 . 2]" 1
299 1 52 LEU QD 1 54 ARG H . . 4.800 4.805 4.689 4.824 0.024 16 0 "[ . 1 . 2]" 1
300 1 56 CYS H 1 56 CYS QB . . 3.620 2.197 2.067 2.265 . 0 0 "[ . 1 . 2]" 1
301 1 60 LYS H 1 63 VAL QG . . 4.700 4.130 3.750 4.285 . 0 0 "[ . 1 . 2]" 1
302 1 63 VAL QG 1 64 ALA H . . 3.570 3.029 2.224 3.307 . 0 0 "[ . 1 . 2]" 1
303 1 63 VAL QG 1 67 GLN H . . 5.220 3.859 3.549 4.474 . 0 0 "[ . 1 . 2]" 1
304 1 79 GLY QA 1 82 GLU H . . 4.270 3.852 3.004 4.158 . 0 0 "[ . 1 . 2]" 1
305 1 90 ALA H 1 93 LEU QD . . 5.100 3.889 3.834 4.015 . 0 0 "[ . 1 . 2]" 1
306 1 92 GLN H 1 93 LEU QD . . 4.030 3.549 3.537 3.635 . 0 0 "[ . 1 . 2]" 1
307 1 93 LEU QD 1 94 ARG H . . 4.380 3.355 3.344 3.393 . 0 0 "[ . 1 . 2]" 1
308 1 93 LEU QD 1 96 GLU H . . 4.290 4.378 4.363 4.413 0.123 12 0 "[ . 1 . 2]" 1
309 1 119 ASP H 1 119 ASP QB . . 3.690 2.740 2.067 3.435 . 0 0 "[ . 1 . 2]" 1
310 1 59 CYS H 1 100 TRP HE1 . . 4.600 4.174 3.657 4.608 0.008 7 0 "[ . 1 . 2]" 1
311 1 3 MET ME 1 4 VAL MG1 . . 4.260 3.367 2.192 4.391 0.131 10 0 "[ . 1 . 2]" 1
312 1 3 MET ME 1 4 VAL MG2 . . 4.260 3.484 1.943 4.260 . 0 0 "[ . 1 . 2]" 1
313 1 8 VAL MG1 1 12 ILE MD . . 4.570 3.236 1.847 4.595 0.025 15 0 "[ . 1 . 2]" 1
314 1 8 VAL MG2 1 12 ILE MD . . 4.730 4.163 2.681 4.760 0.030 16 0 "[ . 1 . 2]" 1
315 1 12 ILE MD 1 14 VAL MG2 . . 4.730 2.985 1.920 4.778 0.048 16 0 "[ . 1 . 2]" 1
316 1 25 ILE CD1 1 30 LEU MD1 . . 4.800 4.046 2.546 4.799 . 0 0 "[ . 1 . 2]" 1
317 1 25 ILE CD1 1 30 LEU MD2 . . 4.800 4.122 2.841 4.799 . 0 0 "[ . 1 . 2]" 1
318 1 42 MET ME 1 114 MET ME . . 4.860 4.798 3.711 4.879 0.019 11 0 "[ . 1 . 2]" 1
319 1 39 VAL MG1 1 42 MET ME . . 4.150 2.446 1.939 4.150 0.000 19 0 "[ . 1 . 2]" 1
320 1 39 VAL MG2 1 42 MET ME . . 3.990 3.476 2.238 3.990 0.000 7 0 "[ . 1 . 2]" 1
321 1 52 LEU MD1 1 104 LEU MD1 . . 4.220 3.665 1.971 4.230 0.010 11 0 "[ . 1 . 2]" 1
322 1 52 LEU MD1 1 104 LEU MD2 . . 4.220 3.296 1.985 4.222 0.002 16 0 "[ . 1 . 2]" 1
323 1 52 LEU MD2 1 104 LEU MD1 . . 4.220 2.790 2.015 4.213 . 0 0 "[ . 1 . 2]" 1
324 1 52 LEU MD2 1 104 LEU MD2 . . 4.220 2.868 2.141 4.210 . 0 0 "[ . 1 . 2]" 1
325 1 52 LEU MD1 1 107 MET ME . . 4.090 3.937 1.949 4.104 0.014 12 0 "[ . 1 . 2]" 1
326 1 52 LEU MD2 1 107 MET ME . . 4.090 2.487 2.134 4.080 . 0 0 "[ . 1 . 2]" 1
327 1 63 VAL MG1 1 93 LEU MD1 . . 4.520 2.134 1.727 3.591 . 0 0 "[ . 1 . 2]" 1
328 1 63 VAL MG1 1 93 LEU MD2 . . 4.600 3.738 3.263 4.606 0.006 10 0 "[ . 1 . 2]" 1
329 1 63 VAL MG2 1 93 LEU MD1 . . 4.520 2.601 1.909 3.098 . 0 0 "[ . 1 . 2]" 1
330 1 63 VAL MG2 1 93 LEU MD2 . . 4.600 4.492 4.002 4.625 0.025 12 0 "[ . 1 . 2]" 1
331 1 70 LEU MD1 1 88 ALA MB . . 5.260 3.679 1.888 5.263 0.003 10 0 "[ . 1 . 2]" 1
332 1 70 LEU MD2 1 88 ALA MB . . 4.830 2.596 1.794 3.892 . 0 0 "[ . 1 . 2]" 1
333 1 73 LEU MD1 1 81 ALA MB . . 5.550 3.628 2.558 4.055 . 0 0 "[ . 1 . 2]" 1
334 1 73 LEU MD2 1 81 ALA MB . . 5.920 5.694 4.576 5.931 0.011 7 0 "[ . 1 . 2]" 1
335 1 75 VAL MG2 1 76 ALA MB . . 4.200 2.876 2.606 3.016 . 0 0 "[ . 1 . 2]" 1
336 1 75 VAL MG1 1 76 ALA MB . . 4.860 4.853 4.719 4.898 0.038 19 0 "[ . 1 . 2]" 1
337 1 73 LEU MD1 1 76 ALA MB . . 3.640 2.143 1.954 2.899 . 0 0 "[ . 1 . 2]" 1
338 1 73 LEU MD2 1 76 ALA MB . . 3.640 2.554 2.486 2.951 . 0 0 "[ . 1 . 2]" 1
339 1 73 LEU MD1 1 75 VAL MG2 . . 4.350 4.411 4.404 4.445 0.095 7 0 "[ . 1 . 2]" 1
340 1 73 LEU MD2 1 75 VAL MG2 . . 4.350 4.329 4.310 4.375 0.025 7 0 "[ . 1 . 2]" 1
341 1 83 LEU MD1 1 86 LEU MD1 . . 3.650 3.212 2.477 3.511 . 0 0 "[ . 1 . 2]" 1
342 1 83 LEU MD1 1 86 LEU MD2 . . 3.430 2.332 2.253 2.564 . 0 0 "[ . 1 . 2]" 1
343 1 83 LEU MD2 1 86 LEU MD1 . . 3.650 3.687 3.658 3.738 0.088 11 0 "[ . 1 . 2]" 1
344 1 83 LEU MD2 1 86 LEU MD2 . . 3.430 3.177 2.196 3.506 0.076 9 0 "[ . 1 . 2]" 1
345 1 104 LEU MD1 1 107 MET ME . . 4.530 2.247 1.810 3.753 . 0 0 "[ . 1 . 2]" 1
346 1 104 LEU MD2 1 107 MET ME . . 4.530 2.769 1.894 4.431 . 0 0 "[ . 1 . 2]" 1
347 1 39 VAL MG1 1 114 MET ME . . 6.080 4.159 2.578 6.083 0.003 7 0 "[ . 1 . 2]" 1
348 1 39 VAL MG2 1 114 MET ME . . 6.080 5.643 3.722 6.086 0.006 12 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 142
_Distance_constraint_stats_list.Viol_count 867
_Distance_constraint_stats_list.Viol_total 301.891
_Distance_constraint_stats_list.Viol_max 0.143
_Distance_constraint_stats_list.Viol_rms 0.0147
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0053
_Distance_constraint_stats_list.Viol_average_violations_only 0.0174
_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 28 ALA 0.003 0.001 7 0 "[ . 1 . 2]"
1 29 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 LEU 0.001 0.000 17 0 "[ . 1 . 2]"
1 31 PHE 0.000 0.000 1 0 "[ . 1 . 2]"
1 32 ARG 0.003 0.001 7 0 "[ . 1 . 2]"
1 33 TRP 0.000 0.000 7 0 "[ . 1 . 2]"
1 34 ARG 0.004 0.001 13 0 "[ . 1 . 2]"
1 35 HIS 0.025 0.024 15 0 "[ . 1 . 2]"
1 36 GLN 0.024 0.019 15 0 "[ . 1 . 2]"
1 37 ALA 0.005 0.004 7 0 "[ . 1 . 2]"
1 38 ARG 0.052 0.027 15 0 "[ . 1 . 2]"
1 39 VAL 0.093 0.059 15 0 "[ . 1 . 2]"
1 40 GLU 0.057 0.027 15 0 "[ . 1 . 2]"
1 41 ARG 0.011 0.004 7 0 "[ . 1 . 2]"
1 42 MET 0.095 0.027 15 0 "[ . 1 . 2]"
1 43 GLU 0.074 0.059 15 0 "[ . 1 . 2]"
1 44 GLN 0.042 0.027 15 0 "[ . 1 . 2]"
1 45 PHE 0.035 0.009 12 0 "[ . 1 . 2]"
1 46 GLN 0.139 0.012 7 0 "[ . 1 . 2]"
1 47 LYS 0.137 0.034 12 0 "[ . 1 . 2]"
1 48 GLU 0.075 0.014 16 0 "[ . 1 . 2]"
1 49 LYS 0.161 0.022 16 0 "[ . 1 . 2]"
1 50 GLU 0.126 0.011 16 0 "[ . 1 . 2]"
1 51 GLU 0.165 0.034 12 0 "[ . 1 . 2]"
1 52 LEU 0.070 0.014 16 0 "[ . 1 . 2]"
1 53 ASP 0.561 0.038 2 0 "[ . 1 . 2]"
1 54 ARG 0.329 0.038 12 0 "[ . 1 . 2]"
1 55 GLY 0.393 0.029 10 0 "[ . 1 . 2]"
1 56 CYS 0.086 0.013 11 0 "[ . 1 . 2]"
1 57 ARG 0.607 0.038 2 0 "[ . 1 . 2]"
1 58 GLU 0.370 0.038 12 0 "[ . 1 . 2]"
1 59 CYS 0.363 0.029 10 0 "[ . 1 . 2]"
1 60 LYS 0.089 0.013 11 0 "[ . 1 . 2]"
1 61 ARG 0.297 0.016 2 0 "[ . 1 . 2]"
1 62 LYS 0.109 0.023 12 0 "[ . 1 . 2]"
1 63 VAL 0.003 0.003 2 0 "[ . 1 . 2]"
1 64 ALA 0.086 0.012 11 0 "[ . 1 . 2]"
1 65 GLU 0.215 0.022 12 0 "[ . 1 . 2]"
1 66 CYS 0.037 0.023 12 0 "[ . 1 . 2]"
1 67 GLN 0.003 0.003 6 0 "[ . 1 . 2]"
1 68 ARG 0.208 0.030 12 0 "[ . 1 . 2]"
1 69 LYS 0.194 0.022 12 0 "[ . 1 . 2]"
1 70 LEU 0.119 0.022 7 0 "[ . 1 . 2]"
1 71 LYS 0.003 0.003 6 0 "[ . 1 . 2]"
1 72 GLU 0.127 0.030 12 0 "[ . 1 . 2]"
1 73 LEU 0.096 0.016 7 0 "[ . 1 . 2]"
1 74 GLU 0.117 0.022 7 0 "[ . 1 . 2]"
1 81 ALA 1.007 0.052 10 0 "[ . 1 . 2]"
1 82 GLU 0.409 0.061 9 0 "[ . 1 . 2]"
1 83 LEU 0.008 0.004 6 0 "[ . 1 . 2]"
1 84 GLU 0.722 0.039 3 0 "[ . 1 . 2]"
1 85 ARG 1.480 0.071 11 0 "[ . 1 . 2]"
1 86 LEU 0.508 0.061 9 0 "[ . 1 . 2]"
1 87 GLN 0.203 0.023 7 0 "[ . 1 . 2]"
1 88 ALA 1.929 0.143 11 0 "[ . 1 . 2]"
1 89 GLU 3.193 0.107 11 0 "[ . 1 . 2]"
1 90 ALA 1.592 0.136 11 0 "[ . 1 . 2]"
1 91 GLN 0.210 0.023 7 0 "[ . 1 . 2]"
1 92 GLN 1.888 0.143 11 0 "[ . 1 . 2]"
1 93 LEU 2.721 0.107 11 0 "[ . 1 . 2]"
1 94 ARG 2.785 0.136 11 0 "[ . 1 . 2]"
1 95 LYS 0.064 0.049 12 0 "[ . 1 . 2]"
1 96 GLU 1.149 0.058 12 0 "[ . 1 . 2]"
1 97 GLU 0.029 0.029 12 0 "[ . 1 . 2]"
1 98 ARG 1.691 0.083 16 0 "[ . 1 . 2]"
1 99 SER 0.056 0.049 12 0 "[ . 1 . 2]"
1 100 TRP 0.530 0.056 12 0 "[ . 1 . 2]"
1 101 GLU 0.079 0.029 12 0 "[ . 1 . 2]"
1 102 GLN 0.691 0.056 7 0 "[ . 1 . 2]"
1 103 LYS 0.035 0.025 7 0 "[ . 1 . 2]"
1 104 LEU 0.085 0.017 12 0 "[ . 1 . 2]"
1 105 GLU 0.177 0.034 13 0 "[ . 1 . 2]"
1 106 GLU 0.392 0.056 7 0 "[ . 1 . 2]"
1 107 MET 0.167 0.033 6 0 "[ . 1 . 2]"
1 108 ARG 0.118 0.028 7 0 "[ . 1 . 2]"
1 109 LYS 0.127 0.034 13 0 "[ . 1 . 2]"
1 110 LYS 0.100 0.044 7 0 "[ . 1 . 2]"
1 111 GLU 0.139 0.033 6 0 "[ . 1 . 2]"
1 112 LYS 0.094 0.028 7 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 28 ALA O 1 32 ARG H . . 2.000 1.990 1.928 2.001 0.001 7 0 "[ . 1 . 2]" 2
2 1 28 ALA O 1 32 ARG N . . 3.000 2.962 2.908 2.980 . 0 0 "[ . 1 . 2]" 2
3 1 29 SER O 1 33 TRP H . . 2.000 1.854 1.801 1.995 . 0 0 "[ . 1 . 2]" 2
4 1 29 SER O 1 33 TRP N . . 3.000 2.780 2.749 2.951 . 0 0 "[ . 1 . 2]" 2
5 1 30 LEU O 1 34 ARG H . . 2.000 1.973 1.834 2.000 0.000 17 0 "[ . 1 . 2]" 2
6 1 30 LEU O 1 34 ARG N . . 3.000 2.895 2.750 2.969 . 0 0 "[ . 1 . 2]" 2
7 1 31 PHE O 1 35 HIS H . . 2.000 1.977 1.894 2.000 0.000 1 0 "[ . 1 . 2]" 2
8 1 31 PHE O 1 35 HIS N . . 3.000 2.915 2.750 2.976 . 0 0 "[ . 1 . 2]" 2
9 1 32 ARG O 1 36 GLN H . . 2.000 1.955 1.832 2.000 . 0 0 "[ . 1 . 2]" 2
10 1 32 ARG O 1 36 GLN N . . 3.000 2.909 2.774 2.972 . 0 0 "[ . 1 . 2]" 2
11 1 33 TRP O 1 37 ALA H . . 2.000 1.891 1.801 2.000 0.000 7 0 "[ . 1 . 2]" 2
12 1 33 TRP O 1 37 ALA N . . 3.000 2.814 2.751 2.968 . 0 0 "[ . 1 . 2]" 2
13 1 34 ARG O 1 38 ARG H . . 2.000 1.977 1.854 2.001 0.001 13 0 "[ . 1 . 2]" 2
14 1 34 ARG O 1 38 ARG N . . 3.000 2.932 2.819 2.980 . 0 0 "[ . 1 . 2]" 2
15 1 35 HIS O 1 39 VAL H . . 2.000 1.943 1.804 2.024 0.024 15 0 "[ . 1 . 2]" 2
16 1 35 HIS O 1 39 VAL N . . 3.000 2.903 2.753 3.001 0.001 15 0 "[ . 1 . 2]" 2
17 1 36 GLN O 1 40 GLU H . . 2.000 1.940 1.807 2.019 0.019 15 0 "[ . 1 . 2]" 2
18 1 36 GLN O 1 40 GLU N . . 3.000 2.854 2.759 2.970 . 0 0 "[ . 1 . 2]" 2
19 1 37 ALA O 1 41 ARG H . . 2.000 1.974 1.834 2.004 0.004 7 0 "[ . 1 . 2]" 2
20 1 37 ALA O 1 41 ARG N . . 3.000 2.891 2.746 2.972 . 0 0 "[ . 1 . 2]" 2
21 1 38 ARG O 1 42 MET H . . 2.000 1.970 1.801 2.027 0.027 15 0 "[ . 1 . 2]" 2
22 1 38 ARG O 1 42 MET N . . 3.000 2.847 2.752 3.007 0.007 15 0 "[ . 1 . 2]" 2
23 1 39 VAL O 1 43 GLU H . . 2.000 1.952 1.800 2.059 0.059 15 0 "[ . 1 . 2]" 2
24 1 39 VAL O 1 43 GLU N . . 3.000 2.896 2.750 2.980 . 0 0 "[ . 1 . 2]" 2
25 1 40 GLU O 1 44 GLN H . . 2.000 1.994 1.930 2.027 0.027 15 0 "[ . 1 . 2]" 2
26 1 40 GLU O 1 44 GLN N . . 3.000 2.927 2.856 2.976 . 0 0 "[ . 1 . 2]" 2
27 1 41 ARG O 1 45 PHE H . . 2.000 1.935 1.832 2.002 0.002 5 0 "[ . 1 . 2]" 2
28 1 41 ARG O 1 45 PHE N . . 3.000 2.772 2.749 2.885 . 0 0 "[ . 1 . 2]" 2
29 1 42 MET O 1 46 GLN H . . 2.000 2.000 1.957 2.012 0.012 7 0 "[ . 1 . 2]" 2
30 1 42 MET O 1 46 GLN N . . 3.000 2.949 2.870 2.979 . 0 0 "[ . 1 . 2]" 2
31 1 43 GLU O 1 47 LYS H . . 2.000 1.916 1.825 2.002 0.002 16 0 "[ . 1 . 2]" 2
32 1 43 GLU O 1 47 LYS N . . 3.000 2.821 2.749 2.941 . 0 0 "[ . 1 . 2]" 2
33 1 44 GLN O 1 48 GLU H . . 2.000 1.937 1.799 2.003 0.003 11 0 "[ . 1 . 2]" 2
34 1 44 GLN O 1 48 GLU N . . 3.000 2.850 2.748 2.965 . 0 0 "[ . 1 . 2]" 2
35 1 45 PHE O 1 49 LYS H . . 2.000 1.912 1.831 2.009 0.009 12 0 "[ . 1 . 2]" 2
36 1 45 PHE O 1 49 LYS N . . 3.000 2.793 2.748 2.900 . 0 0 "[ . 1 . 2]" 2
37 1 46 GLN O 1 50 GLU H . . 2.000 2.005 2.001 2.011 0.011 16 0 "[ . 1 . 2]" 2
38 1 46 GLN O 1 50 GLU N . . 3.000 2.964 2.927 2.990 . 0 0 "[ . 1 . 2]" 2
39 1 47 LYS O 1 51 GLU H . . 2.000 2.005 1.970 2.034 0.034 12 0 "[ . 1 . 2]" 2
40 1 47 LYS O 1 51 GLU N . . 3.000 2.971 2.937 2.992 . 0 0 "[ . 1 . 2]" 2
41 1 48 GLU O 1 52 LEU H . . 2.000 1.966 1.800 2.014 0.014 16 0 "[ . 1 . 2]" 2
42 1 48 GLU O 1 52 LEU N . . 3.000 2.838 2.749 2.972 . 0 0 "[ . 1 . 2]" 2
43 1 49 LYS O 1 53 ASP H . . 2.000 1.998 1.883 2.022 0.022 16 0 "[ . 1 . 2]" 2
44 1 49 LYS O 1 53 ASP N . . 3.000 2.939 2.848 2.979 . 0 0 "[ . 1 . 2]" 2
45 1 50 GLU O 1 54 ARG H . . 2.000 1.981 1.865 2.005 0.005 12 0 "[ . 1 . 2]" 2
46 1 50 GLU O 1 54 ARG N . . 3.000 2.843 2.745 2.959 . 0 0 "[ . 1 . 2]" 2
47 1 51 GLU O 1 55 GLY H . . 2.000 1.866 1.800 2.017 0.017 2 0 "[ . 1 . 2]" 2
48 1 51 GLU O 1 55 GLY N . . 3.000 2.820 2.749 2.978 . 0 0 "[ . 1 . 2]" 2
49 1 52 LEU O 1 56 CYS H . . 2.000 1.881 1.835 2.003 0.003 7 0 "[ . 1 . 2]" 2
50 1 52 LEU O 1 56 CYS N . . 3.000 2.751 2.734 2.796 . 0 0 "[ . 1 . 2]" 2
51 1 53 ASP O 1 57 ARG H . . 2.000 2.021 2.008 2.038 0.038 2 0 "[ . 1 . 2]" 2
52 1 53 ASP O 1 57 ARG N . . 3.000 2.983 2.961 3.004 0.004 7 0 "[ . 1 . 2]" 2
53 1 54 ARG O 1 58 GLU H . . 2.000 2.015 2.003 2.038 0.038 12 0 "[ . 1 . 2]" 2
54 1 54 ARG O 1 58 GLU N . . 3.000 2.940 2.922 2.971 . 0 0 "[ . 1 . 2]" 2
55 1 55 GLY O 1 59 CYS H . . 2.000 2.018 2.008 2.029 0.029 10 0 "[ . 1 . 2]" 2
56 1 55 GLY O 1 59 CYS N . . 3.000 2.924 2.904 2.944 . 0 0 "[ . 1 . 2]" 2
57 1 56 CYS O 1 60 LYS H . . 2.000 1.995 1.899 2.013 0.013 11 0 "[ . 1 . 2]" 2
58 1 56 CYS O 1 60 LYS N . . 3.000 2.929 2.798 2.974 . 0 0 "[ . 1 . 2]" 2
59 1 57 ARG O 1 61 ARG H . . 2.000 2.009 2.004 2.016 0.016 2 0 "[ . 1 . 2]" 2
60 1 57 ARG O 1 61 ARG N . . 3.000 2.923 2.895 2.972 . 0 0 "[ . 1 . 2]" 2
61 1 58 GLU O 1 62 LYS H . . 2.000 1.984 1.829 2.011 0.011 7 0 "[ . 1 . 2]" 2
62 1 58 GLU O 1 62 LYS N . . 3.000 2.951 2.797 2.983 . 0 0 "[ . 1 . 2]" 2
63 1 59 CYS O 1 63 VAL H . . 2.000 1.832 1.797 2.003 0.003 2 0 "[ . 1 . 2]" 2
64 1 59 CYS O 1 63 VAL N . . 3.000 2.775 2.734 2.978 . 0 0 "[ . 1 . 2]" 2
65 1 60 LYS O 1 64 ALA H . . 2.000 1.928 1.865 2.005 0.005 2 0 "[ . 1 . 2]" 2
66 1 60 LYS O 1 64 ALA N . . 3.000 2.779 2.744 2.859 . 0 0 "[ . 1 . 2]" 2
67 1 61 ARG O 1 65 GLU H . . 2.000 2.006 2.000 2.014 0.014 7 0 "[ . 1 . 2]" 2
68 1 61 ARG O 1 65 GLU N . . 3.000 2.981 2.970 2.990 . 0 0 "[ . 1 . 2]" 2
69 1 62 LYS O 1 66 CYS H . . 2.000 1.905 1.805 2.023 0.023 12 0 "[ . 1 . 2]" 2
70 1 62 LYS O 1 66 CYS N . . 3.000 2.856 2.747 2.987 . 0 0 "[ . 1 . 2]" 2
71 1 63 VAL O 1 67 GLN H . . 2.000 1.915 1.831 2.000 0.000 8 0 "[ . 1 . 2]" 2
72 1 63 VAL O 1 67 GLN N . . 3.000 2.817 2.747 2.900 . 0 0 "[ . 1 . 2]" 2
73 1 64 ALA O 1 68 ARG H . . 2.000 2.003 1.991 2.012 0.012 11 0 "[ . 1 . 2]" 2
74 1 64 ALA O 1 68 ARG N . . 3.000 2.977 2.960 2.990 . 0 0 "[ . 1 . 2]" 2
75 1 65 GLU O 1 69 LYS H . . 2.000 2.005 1.998 2.022 0.022 12 0 "[ . 1 . 2]" 2
76 1 65 GLU O 1 69 LYS N . . 3.000 2.877 2.819 2.925 . 0 0 "[ . 1 . 2]" 2
77 1 66 CYS O 1 70 LEU H . . 2.000 1.889 1.800 2.002 0.002 16 0 "[ . 1 . 2]" 2
78 1 66 CYS O 1 70 LEU N . . 3.000 2.844 2.741 2.963 . 0 0 "[ . 1 . 2]" 2
79 1 67 GLN O 1 71 LYS H . . 2.000 1.935 1.891 2.003 0.003 6 0 "[ . 1 . 2]" 2
80 1 67 GLN O 1 71 LYS N . . 3.000 2.762 2.745 2.824 . 0 0 "[ . 1 . 2]" 2
81 1 68 ARG O 1 72 GLU H . . 2.000 2.006 2.001 2.030 0.030 12 0 "[ . 1 . 2]" 2
82 1 68 ARG O 1 72 GLU N . . 3.000 2.916 2.848 2.977 . 0 0 "[ . 1 . 2]" 2
83 1 69 LYS O 1 73 LEU H . . 2.000 2.001 1.930 2.016 0.016 7 0 "[ . 1 . 2]" 2
84 1 69 LYS O 1 73 LEU N . . 3.000 2.884 2.797 2.927 . 0 0 "[ . 1 . 2]" 2
85 1 70 LEU O 1 74 GLU H . . 2.000 2.006 1.999 2.022 0.022 7 0 "[ . 1 . 2]" 2
86 1 70 LEU O 1 74 GLU N . . 3.000 2.759 2.745 2.793 . 0 0 "[ . 1 . 2]" 2
87 1 81 ALA O 1 85 ARG H . . 2.000 2.041 2.025 2.052 0.052 10 0 "[ . 1 . 2]" 2
88 1 81 ALA O 1 85 ARG N . . 3.000 3.001 2.958 3.019 0.019 9 0 "[ . 1 . 2]" 2
89 1 82 GLU O 1 86 LEU H . . 2.000 2.020 2.008 2.061 0.061 9 0 "[ . 1 . 2]" 2
90 1 82 GLU O 1 86 LEU N . . 3.000 2.949 2.919 3.009 0.009 3 0 "[ . 1 . 2]" 2
91 1 83 LEU O 1 87 GLN H . . 2.000 1.917 1.876 2.004 0.004 6 0 "[ . 1 . 2]" 2
92 1 83 LEU O 1 87 GLN N . . 3.000 2.749 2.732 2.843 . 0 0 "[ . 1 . 2]" 2
93 1 84 GLU O 1 88 ALA H . . 2.000 2.033 2.030 2.039 0.039 3 0 "[ . 1 . 2]" 2
94 1 84 GLU O 1 88 ALA N . . 3.000 3.000 2.947 3.009 0.009 3 0 "[ . 1 . 2]" 2
95 1 85 ARG O 1 89 GLU H . . 2.000 2.021 2.012 2.071 0.071 11 0 "[ . 1 . 2]" 2
96 1 85 ARG O 1 89 GLU N . . 3.000 2.941 2.884 3.045 0.045 11 0 "[ . 1 . 2]" 2
97 1 86 LEU O 1 90 ALA H . . 2.000 1.995 1.825 2.013 0.013 12 0 "[ . 1 . 2]" 2
98 1 86 LEU O 1 90 ALA N . . 3.000 2.883 2.743 2.927 . 0 0 "[ . 1 . 2]" 2
99 1 87 GLN O 1 91 GLN H . . 2.000 2.010 1.996 2.023 0.023 7 0 "[ . 1 . 2]" 2
100 1 87 GLN O 1 91 GLN N . . 3.000 2.888 2.861 2.926 . 0 0 "[ . 1 . 2]" 2
101 1 88 ALA O 1 92 GLN H . . 2.000 2.060 2.052 2.143 0.143 11 0 "[ . 1 . 2]" 2
102 1 88 ALA O 1 92 GLN N . . 3.000 2.838 2.819 3.000 0.000 11 0 "[ . 1 . 2]" 2
103 1 89 GLU O 1 93 LEU H . . 2.000 2.093 2.080 2.107 0.107 11 0 "[ . 1 . 2]" 2
104 1 89 GLU O 1 93 LEU N . . 3.000 3.043 3.030 3.070 0.070 11 0 "[ . 1 . 2]" 2
105 1 90 ALA O 1 94 ARG H . . 2.000 2.074 2.062 2.136 0.136 11 0 "[ . 1 . 2]" 2
106 1 90 ALA O 1 94 ARG N . . 3.000 2.964 2.953 3.015 0.015 11 0 "[ . 1 . 2]" 2
107 1 91 GLN O 1 95 LYS H . . 2.000 1.991 1.876 2.004 0.004 12 0 "[ . 1 . 2]" 2
108 1 91 GLN O 1 95 LYS N . . 3.000 2.851 2.753 2.864 . 0 0 "[ . 1 . 2]" 2
109 1 92 GLN O 1 96 GLU H . . 2.000 2.034 2.023 2.058 0.058 12 0 "[ . 1 . 2]" 2
110 1 92 GLN O 1 96 GLU N . . 3.000 2.910 2.894 2.934 . 0 0 "[ . 1 . 2]" 2
111 1 93 LEU O 1 97 GLU H . . 2.000 1.795 1.788 1.821 . 0 0 "[ . 1 . 2]" 2
112 1 93 LEU O 1 97 GLU N . . 3.000 2.769 2.732 2.775 . 0 0 "[ . 1 . 2]" 2
113 1 94 ARG O 1 98 ARG H . . 2.000 2.064 2.050 2.083 0.083 16 0 "[ . 1 . 2]" 2
114 1 94 ARG O 1 98 ARG N . . 3.000 2.958 2.942 3.012 0.012 12 0 "[ . 1 . 2]" 2
115 1 95 LYS O 1 99 SER H . . 2.000 1.843 1.814 2.049 0.049 12 0 "[ . 1 . 2]" 2
116 1 95 LYS O 1 99 SER N . . 3.000 2.765 2.745 2.916 . 0 0 "[ . 1 . 2]" 2
117 1 96 GLU O 1 100 TRP H . . 2.000 2.023 2.016 2.056 0.056 12 0 "[ . 1 . 2]" 2
118 1 96 GLU O 1 100 TRP N . . 3.000 2.953 2.918 2.990 . 0 0 "[ . 1 . 2]" 2
119 1 97 GLU O 1 101 GLU H . . 2.000 1.868 1.803 2.029 0.029 12 0 "[ . 1 . 2]" 2
120 1 97 GLU O 1 101 GLU N . . 3.000 2.796 2.745 2.976 . 0 0 "[ . 1 . 2]" 2
121 1 98 ARG O 1 102 GLN H . . 2.000 2.020 2.009 2.052 0.052 12 0 "[ . 1 . 2]" 2
122 1 98 ARG O 1 102 GLN N . . 3.000 2.983 2.954 3.007 0.007 16 0 "[ . 1 . 2]" 2
123 1 99 SER O 1 103 LYS H . . 2.000 1.862 1.798 2.006 0.006 7 0 "[ . 1 . 2]" 2
124 1 99 SER O 1 103 LYS N . . 3.000 2.809 2.744 2.975 . 0 0 "[ . 1 . 2]" 2
125 1 100 TRP O 1 104 LEU H . . 2.000 1.984 1.833 2.017 0.017 12 0 "[ . 1 . 2]" 2
126 1 100 TRP O 1 104 LEU N . . 3.000 2.856 2.739 2.960 . 0 0 "[ . 1 . 2]" 2
127 1 101 GLU O 1 105 GLU H . . 2.000 1.978 1.798 2.020 0.020 16 0 "[ . 1 . 2]" 2
128 1 101 GLU O 1 105 GLU N . . 3.000 2.954 2.766 2.989 . 0 0 "[ . 1 . 2]" 2
129 1 102 GLN O 1 106 GLU H . . 2.000 2.015 2.003 2.056 0.056 7 0 "[ . 1 . 2]" 2
130 1 102 GLN O 1 106 GLU N . . 3.000 2.940 2.854 3.001 0.001 16 0 "[ . 1 . 2]" 2
131 1 103 LYS O 1 107 MET H . . 2.000 1.872 1.809 2.025 0.025 7 0 "[ . 1 . 2]" 2
132 1 103 LYS O 1 107 MET N . . 3.000 2.769 2.741 3.002 0.002 7 0 "[ . 1 . 2]" 2
133 1 104 LEU O 1 108 ARG H . . 2.000 1.911 1.799 2.012 0.012 12 0 "[ . 1 . 2]" 2
134 1 104 LEU O 1 108 ARG N . . 3.000 2.859 2.728 2.968 . 0 0 "[ . 1 . 2]" 2
135 1 105 GLU O 1 109 LYS H . . 2.000 2.005 1.990 2.034 0.034 13 0 "[ . 1 . 2]" 2
136 1 105 GLU O 1 109 LYS N . . 3.000 2.861 2.837 2.936 . 0 0 "[ . 1 . 2]" 2
137 1 106 GLU O 1 110 LYS H . . 2.000 1.947 1.865 2.044 0.044 7 0 "[ . 1 . 2]" 2
138 1 106 GLU O 1 110 LYS N . . 3.000 2.814 2.748 2.916 . 0 0 "[ . 1 . 2]" 2
139 1 107 MET O 1 111 GLU H . . 2.000 2.007 1.999 2.033 0.033 6 0 "[ . 1 . 2]" 2
140 1 107 MET O 1 111 GLU N . . 3.000 2.912 2.892 2.938 . 0 0 "[ . 1 . 2]" 2
141 1 108 ARG O 1 112 LYS H . . 2.000 2.005 2.001 2.028 0.028 7 0 "[ . 1 . 2]" 2
142 1 108 ARG O 1 112 LYS N . . 3.000 2.879 2.742 2.962 . 0 0 "[ . 1 . 2]" 2
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