NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
443127 |
2ke7   |
16137 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ke7
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 325
_Distance_constraint_stats_list.Viol_count 116
_Distance_constraint_stats_list.Viol_total 106.245
_Distance_constraint_stats_list.Viol_max 0.637
_Distance_constraint_stats_list.Viol_rms 0.0242
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0033
_Distance_constraint_stats_list.Viol_average_violations_only 0.0916
_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 23 GLN 0.125 0.101 6 0 "[ . 1]"
1 24 THR 0.125 0.101 6 0 "[ . 1]"
1 25 VAL 0.203 0.058 2 0 "[ . 1]"
1 26 GLY 0.230 0.075 7 0 "[ . 1]"
1 27 GLN 0.075 0.075 7 0 "[ . 1]"
1 28 TRP 0.000 0.000 . 0 "[ . 1]"
1 29 LEU 0.158 0.071 5 0 "[ . 1]"
1 30 GLU 0.038 0.038 8 0 "[ . 1]"
1 31 SER 0.000 0.000 . 0 "[ . 1]"
1 32 ILE 0.044 0.038 4 0 "[ . 1]"
1 33 GLY 0.000 0.000 . 0 "[ . 1]"
1 34 LEU 0.376 0.226 2 0 "[ . 1]"
1 35 PRO 0.000 0.000 . 0 "[ . 1]"
1 36 GLN 0.064 0.064 10 0 "[ . 1]"
1 37 TYR 0.391 0.153 7 0 "[ . 1]"
1 38 GLU 0.096 0.096 9 0 "[ . 1]"
1 39 ASN 0.000 0.000 . 0 "[ . 1]"
1 40 HIS 0.000 0.000 . 0 "[ . 1]"
1 41 LEU 2.299 0.311 3 0 "[ . 1]"
1 42 MET 0.000 0.000 . 0 "[ . 1]"
1 43 ALA 0.000 0.000 . 0 "[ . 1]"
1 44 ASN 0.000 0.000 . 0 "[ . 1]"
1 45 GLY 0.000 0.000 . 0 "[ . 1]"
1 46 PHE 0.220 0.134 6 0 "[ . 1]"
1 47 ASP 0.000 0.000 . 0 "[ . 1]"
1 48 ASN 1.686 0.367 6 0 "[ . 1]"
1 49 VAL 0.035 0.035 9 0 "[ . 1]"
1 50 GLN 0.035 0.035 9 0 "[ . 1]"
1 51 PHE 0.012 0.012 6 0 "[ . 1]"
1 52 MET 0.065 0.052 4 0 "[ . 1]"
1 53 GLY 0.000 0.000 . 0 "[ . 1]"
1 54 SER 0.927 0.224 3 0 "[ . 1]"
1 55 ASN 1.887 0.248 1 0 "[ . 1]"
1 56 VAL 0.000 0.000 . 0 "[ . 1]"
1 57 MET 0.031 0.016 9 0 "[ . 1]"
1 58 GLU 0.015 0.015 8 0 "[ . 1]"
1 59 ASP 0.268 0.131 5 0 "[ . 1]"
1 60 GLN 0.317 0.104 1 0 "[ . 1]"
1 61 ASP 0.164 0.074 5 0 "[ . 1]"
1 62 LEU 0.922 0.179 3 0 "[ . 1]"
1 63 LEU 0.349 0.179 3 0 "[ . 1]"
1 64 GLU 0.000 0.000 . 0 "[ . 1]"
1 65 ILE 0.022 0.020 9 0 "[ . 1]"
1 66 GLY 0.638 0.637 4 1 "[ +. 1]"
1 67 ILE 0.331 0.153 7 0 "[ . 1]"
1 68 LEU 0.672 0.637 4 1 "[ +. 1]"
1 71 GLY 0.000 0.000 . 0 "[ . 1]"
1 72 HIS 0.346 0.226 2 0 "[ . 1]"
1 73 ARG 0.003 0.003 3 0 "[ . 1]"
1 74 GLN 0.219 0.102 3 0 "[ . 1]"
1 75 ARG 0.000 0.000 . 0 "[ . 1]"
1 76 ILE 0.314 0.105 8 0 "[ . 1]"
1 77 LEU 0.453 0.131 5 0 "[ . 1]"
1 78 GLN 0.453 0.131 5 0 "[ . 1]"
1 79 ALA 0.000 0.000 . 0 "[ . 1]"
1 80 ILE 1.486 0.248 1 0 "[ . 1]"
1 81 GLN 0.000 0.000 . 0 "[ . 1]"
1 82 LEU 0.092 0.092 8 0 "[ . 1]"
1 83 LEU 0.013 0.009 2 0 "[ . 1]"
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 23 GLN HA 1 24 THR H 4.450 . 4.450 3.116 2.548 3.541 . 0 0 "[ . 1]" 1
2 1 23 GLN HG2 1 24 THR H 4.340 . 4.340 2.990 1.699 4.364 0.101 6 0 "[ . 1]" 1
3 1 24 THR H 1 24 THR MG . . 3.770 3.104 2.240 3.729 . 0 0 "[ . 1]" 1
4 1 24 THR HA 1 25 VAL H 3.710 . 3.710 2.423 2.343 2.458 . 0 0 "[ . 1]" 1
5 1 24 THR HB 1 25 VAL H 3.550 . 3.550 2.744 2.431 3.264 . 0 0 "[ . 1]" 1
6 1 25 VAL H 1 25 VAL HB 3.570 . 3.570 3.483 2.826 3.573 0.003 8 0 "[ . 1]" 1
7 1 24 THR MG 1 25 VAL H . . 4.420 2.836 1.927 3.716 . 0 0 "[ . 1]" 1
8 1 25 VAL HB 1 26 GLY H 4.160 . 4.160 3.503 1.883 4.218 0.058 2 0 "[ . 1]" 1
9 1 26 GLY H 1 27 GLN H 4.000 . 4.000 3.166 2.639 4.075 0.075 7 0 "[ . 1]" 1
10 1 28 TRP H 1 30 GLU H 4.640 . 4.640 4.059 3.870 4.207 . 0 0 "[ . 1]" 1
11 1 27 GLN H 1 28 TRP H 4.110 . 4.110 2.726 2.626 2.799 . 0 0 "[ . 1]" 1
12 1 27 GLN HA 1 28 TRP H 4.480 . 4.480 3.507 3.461 3.540 . 0 0 "[ . 1]" 1
13 1 25 VAL HA 1 28 TRP H 4.590 . 4.590 3.931 3.130 4.414 . 0 0 "[ . 1]" 1
14 1 28 TRP H 1 28 TRP HB2 4.070 . 4.070 2.491 2.318 2.633 . 0 0 "[ . 1]" 1
15 1 28 TRP H 1 28 TRP HB3 3.980 . 3.980 2.536 2.426 2.702 . 0 0 "[ . 1]" 1
16 1 28 TRP H 1 29 LEU H 4.370 . 4.370 2.805 2.709 2.915 . 0 0 "[ . 1]" 1
17 1 29 LEU H 1 30 GLU H 4.080 . 4.080 2.734 2.563 2.828 . 0 0 "[ . 1]" 1
18 1 28 TRP HB3 1 29 LEU H 4.470 . 4.470 2.266 1.997 2.402 . 0 0 "[ . 1]" 1
19 1 29 LEU H 1 29 LEU HG 3.890 . 3.890 2.026 1.837 2.403 . 0 0 "[ . 1]" 1
20 1 29 LEU H 1 29 LEU HB3 4.200 . 4.200 3.579 3.566 3.594 . 0 0 "[ . 1]" 1
21 1 29 LEU H 1 29 LEU HB2 4.330 . 4.330 2.526 2.382 2.628 . 0 0 "[ . 1]" 1
22 1 29 LEU H 1 29 LEU MD1 . . 3.850 3.235 2.902 3.389 . 0 0 "[ . 1]" 1
23 1 29 LEU H 1 29 LEU MD2 . . 4.200 3.433 3.223 3.869 . 0 0 "[ . 1]" 1
24 1 30 GLU H 1 31 SER H 3.840 . 3.840 2.652 2.548 2.771 . 0 0 "[ . 1]" 1
25 1 27 GLN HA 1 30 GLU H 4.400 . 4.400 3.353 3.160 3.660 . 0 0 "[ . 1]" 1
26 1 29 LEU HA 1 30 GLU H 4.750 . 4.750 3.542 3.508 3.558 . 0 0 "[ . 1]" 1
27 1 29 LEU HB3 1 30 GLU H 4.630 . 4.630 3.570 3.453 3.744 . 0 0 "[ . 1]" 1
28 1 29 LEU HB2 1 30 GLU H 4.430 . 4.430 2.483 2.321 2.691 . 0 0 "[ . 1]" 1
29 1 29 LEU MD2 1 30 GLU H 4.770 . 4.770 4.674 4.587 4.808 0.038 8 0 "[ . 1]" 1
30 1 31 SER H 1 32 ILE H 4.000 . 4.000 2.804 2.626 2.886 . 0 0 "[ . 1]" 1
31 1 31 SER H 1 31 SER HB2 3.390 . 3.390 2.679 2.570 2.835 . 0 0 "[ . 1]" 1
32 1 74 GLN H 1 74 GLN HB3 3.690 . 3.690 3.118 2.313 3.592 . 0 0 "[ . 1]" 1
33 1 32 ILE H 1 33 GLY H 3.830 . 3.830 2.545 2.416 2.626 . 0 0 "[ . 1]" 1
34 1 31 SER HB2 1 32 ILE H 4.410 . 4.410 2.473 2.347 2.717 . 0 0 "[ . 1]" 1
35 1 29 LEU HA 1 32 ILE H 4.810 . 4.810 3.493 3.319 3.630 . 0 0 "[ . 1]" 1
36 1 32 ILE H 1 32 ILE MG . . 3.650 2.458 2.052 3.477 . 0 0 "[ . 1]" 1
37 1 32 ILE H 1 32 ILE MD . . 3.860 3.546 3.351 3.687 . 0 0 "[ . 1]" 1
38 1 32 ILE HA 1 33 GLY H 4.260 . 4.260 3.259 3.102 3.501 . 0 0 "[ . 1]" 1
39 1 32 ILE HB 1 33 GLY H 4.650 . 4.650 4.203 3.029 4.443 . 0 0 "[ . 1]" 1
40 1 32 ILE MG 1 33 GLY H 4.780 . 4.780 4.140 3.993 4.275 . 0 0 "[ . 1]" 1
41 1 32 ILE H 1 34 LEU H 4.800 . 4.800 3.838 3.513 4.212 . 0 0 "[ . 1]" 1
42 1 30 GLU HA 1 34 LEU H 4.260 . 4.260 3.165 2.716 3.624 . 0 0 "[ . 1]" 1
43 1 34 LEU H 1 35 PRO HD3 4.590 . 4.590 2.842 2.143 3.258 . 0 0 "[ . 1]" 1
44 1 34 LEU H 1 34 LEU HB3 3.890 . 3.890 3.766 3.693 3.834 . 0 0 "[ . 1]" 1
45 1 34 LEU H 1 34 LEU MD1 4.550 . 4.550 3.907 2.225 4.381 . 0 0 "[ . 1]" 1
46 1 34 LEU H 1 34 LEU MD2 4.630 . 4.630 3.691 1.770 4.262 0.030 2 0 "[ . 1]" 1
47 1 36 GLN H 1 38 GLU H 4.710 . 4.710 3.344 2.516 3.891 . 0 0 "[ . 1]" 1
48 1 36 GLN H 1 37 TYR H 3.830 . 3.830 2.414 1.736 2.770 0.064 10 0 "[ . 1]" 1
49 1 37 TYR H 1 38 GLU H 3.750 . 3.750 2.044 1.704 2.218 0.096 9 0 "[ . 1]" 1
50 1 37 TYR H 1 37 TYR HB3 3.760 . 3.760 3.610 3.375 3.721 . 0 0 "[ . 1]" 1
51 1 29 LEU MD1 1 37 TYR H 3.960 . 3.960 2.821 2.172 3.793 . 0 0 "[ . 1]" 1
52 1 37 TYR HA 1 38 GLU H 4.540 . 4.540 3.298 3.273 3.338 . 0 0 "[ . 1]" 1
53 1 29 LEU MD1 1 38 GLU H 4.240 . 4.240 2.603 2.247 2.977 . 0 0 "[ . 1]" 1
54 1 38 GLU H 1 39 ASN H 4.600 . 4.600 2.964 2.475 3.392 . 0 0 "[ . 1]" 1
55 1 39 ASN H 1 39 ASN HB2 4.040 . 4.040 2.714 2.117 3.597 . 0 0 "[ . 1]" 1
56 1 39 ASN H 1 40 HIS H 4.050 . 4.050 2.755 2.564 2.911 . 0 0 "[ . 1]" 1
57 1 40 HIS H 1 41 LEU H 3.850 . 3.850 2.858 2.682 2.970 . 0 0 "[ . 1]" 1
58 1 37 TYR HA 1 40 HIS H 4.460 . 4.460 3.321 2.875 3.689 . 0 0 "[ . 1]" 1
59 1 39 ASN HA 1 40 HIS H 4.560 . 4.560 3.510 3.493 3.541 . 0 0 "[ . 1]" 1
60 1 40 HIS H 1 40 HIS HB2 4.000 . 4.000 2.257 2.147 2.405 . 0 0 "[ . 1]" 1
61 1 39 ASN HB3 1 40 HIS H 4.050 . 4.050 3.268 2.720 3.841 . 0 0 "[ . 1]" 1
62 1 41 LEU H 1 42 MET H 4.250 . 4.250 2.680 2.521 2.797 . 0 0 "[ . 1]" 1
63 1 50 GLN HA 1 51 PHE H 4.300 . 4.300 3.547 3.522 3.572 . 0 0 "[ . 1]" 1
64 1 51 PHE H 1 51 PHE HB3 3.570 . 3.570 2.968 2.305 3.582 0.012 6 0 "[ . 1]" 1
65 1 51 PHE H 1 51 PHE HB2 3.430 . 3.430 2.381 2.104 2.838 . 0 0 "[ . 1]" 1
66 1 48 ASN H 1 48 ASN HB3 3.520 . 3.520 3.609 2.722 3.887 0.367 6 0 "[ . 1]" 1
67 1 41 LEU H 1 41 LEU HB3 3.250 . 3.250 3.451 3.405 3.561 0.311 3 0 "[ . 1]" 1
68 1 41 LEU H 1 41 LEU MD1 3.950 . 3.950 2.426 2.188 2.865 . 0 0 "[ . 1]" 1
69 1 42 MET H 1 42 MET HB2 3.850 . 3.850 2.375 2.111 2.555 . 0 0 "[ . 1]" 1
70 1 41 LEU HB3 1 42 MET H 4.350 . 4.350 3.090 2.849 3.594 . 0 0 "[ . 1]" 1
71 1 43 ALA H 1 43 ALA MB . . 3.060 2.228 2.170 2.256 . 0 0 "[ . 1]" 1
72 1 43 ALA H 1 44 ASN H 3.930 . 3.930 2.747 2.621 2.912 . 0 0 "[ . 1]" 1
73 1 44 ASN H 1 46 PHE H 4.770 . 4.770 3.684 3.290 4.029 . 0 0 "[ . 1]" 1
74 1 43 ALA HA 1 44 ASN H 4.360 . 4.360 3.528 3.491 3.554 . 0 0 "[ . 1]" 1
75 1 44 ASN H 1 44 ASN HB2 . . 4.090 2.495 2.319 2.760 . 0 0 "[ . 1]" 1
76 1 44 ASN H 1 44 ASN HB3 . . 3.900 2.660 2.354 2.927 . 0 0 "[ . 1]" 1
77 1 43 ALA MB 1 44 ASN H . . 4.040 2.471 2.285 2.703 . 0 0 "[ . 1]" 1
78 1 45 GLY H 1 46 PHE H 3.600 . 3.600 2.498 2.127 2.711 . 0 0 "[ . 1]" 1
79 1 44 ASN H 1 45 GLY H 4.060 . 4.060 2.584 2.481 2.654 . 0 0 "[ . 1]" 1
80 1 44 ASN HA 1 45 GLY H 3.920 . 3.920 3.290 3.196 3.475 . 0 0 "[ . 1]" 1
81 1 43 ALA HA 1 45 GLY H 4.730 . 4.730 3.615 3.388 4.141 . 0 0 "[ . 1]" 1
82 1 44 ASN HB2 1 45 GLY H 4.760 . 4.760 4.236 4.139 4.318 . 0 0 "[ . 1]" 1
83 1 44 ASN HB3 1 45 GLY H 4.570 . 4.570 3.492 2.959 3.736 . 0 0 "[ . 1]" 1
84 1 43 ALA MB 1 45 GLY H 4.860 . 4.860 4.064 3.968 4.192 . 0 0 "[ . 1]" 1
85 1 46 PHE H 1 47 ASP H 4.500 . 4.500 3.868 3.146 4.467 . 0 0 "[ . 1]" 1
86 1 45 GLY HA2 1 46 PHE H 4.280 . 4.280 3.008 2.865 3.297 . 0 0 "[ . 1]" 1
87 1 46 PHE H 1 46 PHE HB3 3.620 . 3.620 3.392 3.039 3.593 . 0 0 "[ . 1]" 1
88 1 48 ASN HB2 1 49 VAL H 4.780 . 4.780 4.546 4.297 4.636 . 0 0 "[ . 1]" 1
89 1 49 VAL H 1 49 VAL HB 4.110 . 4.110 3.590 3.578 3.606 . 0 0 "[ . 1]" 1
90 1 25 VAL MG1 1 49 VAL H 4.730 . 4.730 3.034 2.470 3.644 . 0 0 "[ . 1]" 1
91 1 49 VAL H 1 49 VAL MG1 . . 3.580 1.986 1.896 2.149 . 0 0 "[ . 1]" 1
92 1 49 VAL H 1 49 VAL MG2 . . 4.250 2.058 1.868 2.209 . 0 0 "[ . 1]" 1
93 1 49 VAL H 1 50 GLN H 3.970 . 3.970 2.907 2.789 3.027 . 0 0 "[ . 1]" 1
94 1 50 GLN H 1 51 PHE H 3.810 . 3.810 2.787 2.659 2.947 . 0 0 "[ . 1]" 1
95 1 49 VAL HA 1 50 GLN H 4.220 . 4.220 3.538 3.487 3.567 . 0 0 "[ . 1]" 1
96 1 49 VAL MG1 1 50 GLN H . . 4.260 3.916 3.811 4.102 . 0 0 "[ . 1]" 1
97 1 49 VAL MG2 1 50 GLN H 4.340 . 4.340 1.950 1.765 2.110 0.035 9 0 "[ . 1]" 1
98 1 51 PHE HA 1 52 MET H 4.190 . 4.190 3.550 3.540 3.562 . 0 0 "[ . 1]" 1
99 1 51 PHE HB2 1 52 MET H 4.540 . 4.540 3.303 2.426 3.876 . 0 0 "[ . 1]" 1
100 1 53 GLY H 1 54 SER H 4.250 . 4.250 2.637 2.533 2.703 . 0 0 "[ . 1]" 1
101 1 52 MET HA 1 53 GLY H 4.670 . 4.670 3.561 3.554 3.567 . 0 0 "[ . 1]" 1
102 1 53 GLY H 1 83 LEU HB2 4.740 . 4.740 4.269 3.988 4.693 . 0 0 "[ . 1]" 1
103 1 52 MET H 1 53 GLY H 4.100 . 4.100 2.940 2.872 3.000 . 0 0 "[ . 1]" 1
104 1 51 PHE HB3 1 52 MET H 4.080 . 4.080 2.695 2.365 3.442 . 0 0 "[ . 1]" 1
105 1 52 MET H 1 52 MET HB2 3.880 . 3.880 2.341 2.088 2.597 . 0 0 "[ . 1]" 1
106 1 55 ASN H 1 56 VAL H 4.150 . 4.150 2.294 2.142 2.636 . 0 0 "[ . 1]" 1
107 1 56 VAL H 1 56 VAL MG1 3.430 . 3.430 2.332 1.934 3.286 . 0 0 "[ . 1]" 1
108 1 57 MET H 1 58 GLU H 3.900 . 3.900 3.834 3.792 3.915 0.015 8 0 "[ . 1]" 1
109 1 56 VAL HA 1 57 MET H . . 3.260 2.165 2.103 2.290 . 0 0 "[ . 1]" 1
110 1 57 MET H 1 57 MET HG2 4.020 . 4.020 3.270 2.476 4.036 0.016 9 0 "[ . 1]" 1
111 1 57 MET H 1 57 MET HG3 3.480 . 3.480 2.508 1.988 3.106 . 0 0 "[ . 1]" 1
112 1 57 MET HA 1 58 GLU H 3.580 . 3.580 2.188 2.160 2.221 . 0 0 "[ . 1]" 1
113 1 58 GLU HA 1 59 ASP H 3.830 . 3.830 2.431 2.087 2.798 . 0 0 "[ . 1]" 1
114 1 59 ASP HA 1 60 GLN H 4.490 . 4.490 3.506 3.445 3.557 . 0 0 "[ . 1]" 1
115 1 60 GLN H 1 60 GLN HB2 3.490 . 3.490 2.930 2.558 3.594 0.104 1 0 "[ . 1]" 1
116 1 60 GLN H 1 60 GLN HG3 3.320 . 3.320 2.239 1.791 3.305 0.009 3 0 "[ . 1]" 1
117 1 60 GLN H 1 61 ASP H 3.740 . 3.740 2.894 2.683 3.058 . 0 0 "[ . 1]" 1
118 1 59 ASP HA 1 61 ASP H 4.700 . 4.700 4.246 3.615 4.761 0.061 3 0 "[ . 1]" 1
119 1 60 GLN HA 1 61 ASP H 4.320 . 4.320 3.540 3.471 3.575 . 0 0 "[ . 1]" 1
120 1 60 GLN HB2 1 61 ASP H 3.750 . 3.750 2.778 2.333 3.824 0.074 5 0 "[ . 1]" 1
121 1 61 ASP H 1 62 LEU H 3.670 . 3.670 2.817 2.666 2.974 . 0 0 "[ . 1]" 1
122 1 61 ASP HA 1 62 LEU H 4.640 . 4.640 3.540 3.519 3.574 . 0 0 "[ . 1]" 1
123 1 62 LEU H 1 62 LEU HB2 4.010 . 4.010 2.535 2.250 2.712 . 0 0 "[ . 1]" 1
124 1 62 LEU H 1 62 LEU HG 4.390 . 4.390 2.101 1.795 3.028 0.005 9 0 "[ . 1]" 1
125 1 62 LEU H 1 62 LEU MD1 3.920 . 3.920 3.174 2.428 3.598 . 0 0 "[ . 1]" 1
126 1 62 LEU H 1 62 LEU MD2 . . 4.030 3.434 2.497 4.168 0.138 10 0 "[ . 1]" 1
127 1 63 LEU H 1 64 GLU H 4.000 . 4.000 2.599 2.488 2.751 . 0 0 "[ . 1]" 1
128 1 62 LEU H 1 63 LEU H 3.600 . 3.600 2.610 2.468 2.693 . 0 0 "[ . 1]" 1
129 1 61 ASP H 1 63 LEU H 4.670 . 4.670 3.879 3.627 4.195 . 0 0 "[ . 1]" 1
130 1 63 LEU H 1 63 LEU HB2 . . 3.820 2.172 2.095 2.316 . 0 0 "[ . 1]" 1
131 1 63 LEU H 1 63 LEU HB3 3.640 . 3.640 3.163 2.852 3.434 . 0 0 "[ . 1]" 1
132 1 62 LEU MD1 1 63 LEU H 4.340 . 4.340 4.308 4.166 4.519 0.179 3 0 "[ . 1]" 1
133 1 63 LEU HB3 1 64 GLU H 4.000 . 4.000 2.800 2.472 3.129 . 0 0 "[ . 1]" 1
134 1 64 GLU H 1 65 ILE H 4.190 . 4.190 2.878 2.834 2.954 . 0 0 "[ . 1]" 1
135 1 65 ILE H 1 66 GLY H 3.610 . 3.610 2.569 2.476 2.712 . 0 0 "[ . 1]" 1
136 1 64 GLU HA 1 65 ILE H 4.170 . 4.170 3.563 3.546 3.582 . 0 0 "[ . 1]" 1
137 1 65 ILE H 1 65 ILE MG . . 3.630 3.165 2.187 3.603 . 0 0 "[ . 1]" 1
138 1 65 ILE H 1 65 ILE MD 3.970 . 3.970 3.210 2.097 3.571 . 0 0 "[ . 1]" 1
139 1 65 ILE HA 1 66 GLY H 3.670 . 3.670 3.345 3.150 3.499 . 0 0 "[ . 1]" 1
140 1 64 GLU HA 1 66 GLY H 4.330 . 4.330 3.854 3.443 4.208 . 0 0 "[ . 1]" 1
141 1 65 ILE HB 1 66 GLY H 4.710 . 4.710 3.656 2.880 4.276 . 0 0 "[ . 1]" 1
142 1 65 ILE MG 1 66 GLY H 4.430 . 4.430 4.271 3.942 4.432 0.002 2 0 "[ . 1]" 1
143 1 79 ALA H 1 80 ILE H 3.740 . 3.740 2.828 2.718 2.876 . 0 0 "[ . 1]" 1
144 1 63 LEU HA 1 67 ILE H 3.760 . 3.760 3.210 2.699 3.594 . 0 0 "[ . 1]" 1
145 1 79 ALA H 1 79 ALA MB 3.160 . 3.160 2.229 2.171 2.248 . 0 0 "[ . 1]" 1
146 1 67 ILE H 1 67 ILE HB 3.840 . 3.840 2.620 2.393 2.864 . 0 0 "[ . 1]" 1
147 1 67 ILE HA 1 68 LEU H . . 3.540 2.211 2.127 2.305 . 0 0 "[ . 1]" 1
148 1 68 LEU H 1 68 LEU HB3 3.830 . 3.830 3.553 3.079 3.682 . 0 0 "[ . 1]" 1
149 1 68 LEU H 1 68 LEU QD . . 4.390 2.720 1.988 3.466 . 0 0 "[ . 1]" 1
150 1 68 LEU H 1 68 LEU HG 4.300 . 4.300 2.404 1.778 4.188 0.022 10 0 "[ . 1]" 1
151 1 67 ILE MG 1 68 LEU H 4.090 . 4.090 2.917 2.206 3.657 . 0 0 "[ . 1]" 1
152 1 71 GLY H 1 72 HIS H 4.220 . 4.220 2.740 2.584 2.917 . 0 0 "[ . 1]" 1
153 1 72 HIS H 1 72 HIS HB2 3.910 . 3.910 2.784 2.212 3.647 . 0 0 "[ . 1]" 1
154 1 72 HIS HB2 1 73 ARG H 4.520 . 4.520 2.931 2.419 3.772 . 0 0 "[ . 1]" 1
155 1 67 ILE MG 1 73 ARG H 4.690 . 4.690 3.488 2.153 4.606 . 0 0 "[ . 1]" 1
156 1 76 ILE H 1 77 LEU H 3.800 . 3.800 2.763 2.612 2.900 . 0 0 "[ . 1]" 1
157 1 75 ARG HA 1 76 ILE H 4.360 . 4.360 3.560 3.538 3.583 . 0 0 "[ . 1]" 1
158 1 76 ILE H 1 76 ILE MD 3.760 . 3.760 3.663 3.620 3.700 . 0 0 "[ . 1]" 1
159 1 77 LEU H 1 77 LEU HB3 3.830 . 3.830 2.900 2.214 3.583 . 0 0 "[ . 1]" 1
160 1 78 GLN H 1 79 ALA H 3.510 . 3.510 2.616 2.478 2.708 . 0 0 "[ . 1]" 1
161 1 77 LEU HA 1 78 GLN H 3.510 . 3.510 3.538 3.501 3.568 0.058 9 0 "[ . 1]" 1
162 1 78 GLN H 1 78 GLN HG2 3.850 . 3.850 2.715 1.968 3.783 . 0 0 "[ . 1]" 1
163 1 77 LEU HB2 1 78 GLN H 3.840 . 3.840 3.374 2.388 3.971 0.131 5 0 "[ . 1]" 1
164 1 77 LEU HB3 1 78 GLN H 4.210 . 4.210 2.726 2.310 3.656 . 0 0 "[ . 1]" 1
165 1 75 ARG HA 1 79 ALA H 4.250 . 4.250 3.819 3.555 4.086 . 0 0 "[ . 1]" 1
166 1 78 GLN HB2 1 79 ALA H 4.110 . 4.110 2.969 2.567 3.743 . 0 0 "[ . 1]" 1
167 1 78 GLN H 1 80 ILE H 4.800 . 4.800 4.345 4.233 4.400 . 0 0 "[ . 1]" 1
168 1 80 ILE H 1 81 GLN H 3.970 . 3.970 2.591 2.531 2.658 . 0 0 "[ . 1]" 1
169 1 77 LEU HA 1 80 ILE H 4.600 . 4.600 3.614 3.469 3.797 . 0 0 "[ . 1]" 1
170 1 80 ILE H 1 80 ILE HB 3.560 . 3.560 3.458 2.096 3.637 0.077 6 0 "[ . 1]" 1
171 1 79 ALA MB 1 80 ILE H . . 4.280 2.392 2.350 2.415 . 0 0 "[ . 1]" 1
172 1 80 ILE H 1 80 ILE MG . . 4.000 2.465 2.190 3.220 . 0 0 "[ . 1]" 1
173 1 81 GLN H 1 81 GLN HG2 3.790 . 3.790 3.244 2.339 3.705 . 0 0 "[ . 1]" 1
174 1 81 GLN H 1 81 GLN HB3 4.240 . 4.240 3.574 3.534 3.598 . 0 0 "[ . 1]" 1
175 1 80 ILE MG 1 81 GLN H 4.840 . 4.840 3.764 2.185 4.222 . 0 0 "[ . 1]" 1
176 1 81 GLN H 1 82 LEU H 3.650 . 3.650 2.632 2.526 2.722 . 0 0 "[ . 1]" 1
177 1 81 GLN HA 1 82 LEU H 4.070 . 4.070 3.485 3.415 3.527 . 0 0 "[ . 1]" 1
178 1 81 GLN HB2 1 82 LEU H 3.650 . 3.650 2.905 2.713 3.224 . 0 0 "[ . 1]" 1
179 1 82 LEU H 1 82 LEU HB2 3.320 . 3.320 2.140 2.089 2.221 . 0 0 "[ . 1]" 1
180 1 82 LEU H 1 82 LEU MD2 3.770 . 3.770 2.802 2.374 3.706 . 0 0 "[ . 1]" 1
181 1 81 GLN HA 1 83 LEU H 4.650 . 4.650 3.932 3.485 4.459 . 0 0 "[ . 1]" 1
182 1 80 ILE HA 1 83 LEU H 4.030 . 4.030 3.228 3.036 3.406 . 0 0 "[ . 1]" 1
183 1 83 LEU H 1 83 LEU HB2 3.090 . 3.090 2.485 2.346 2.665 . 0 0 "[ . 1]" 1
184 1 83 LEU H 1 83 LEU MD2 3.840 . 3.840 3.505 3.201 3.728 . 0 0 "[ . 1]" 1
185 1 42 MET HG2 1 43 ALA H 5.000 . 5.000 4.666 4.149 4.914 . 0 0 "[ . 1]" 1
186 1 42 MET HB2 1 43 ALA H 3.790 . 3.790 2.825 2.318 3.717 . 0 0 "[ . 1]" 1
187 1 55 ASN H 1 80 ILE MD 4.840 . 4.840 4.909 4.700 5.088 0.248 1 0 "[ . 1]" 1
188 1 52 MET H 1 83 LEU MD1 4.890 . 4.890 4.587 4.456 4.812 . 0 0 "[ . 1]" 1
189 1 58 GLU H 1 61 ASP H 4.970 . 4.970 4.021 3.465 4.693 . 0 0 "[ . 1]" 1
190 1 65 ILE H 1 67 ILE H 4.730 . 4.730 4.056 3.702 4.489 . 0 0 "[ . 1]" 1
191 1 66 GLY QA 1 67 ILE H 4.790 . 4.790 2.743 2.681 2.905 . 0 0 "[ . 1]" 1
192 1 72 HIS HB3 1 73 ARG H 4.780 . 4.780 3.611 3.321 3.832 . 0 0 "[ . 1]" 1
193 1 62 LEU MD1 1 74 GLN H 4.480 . 4.480 4.368 3.931 4.582 0.102 3 0 "[ . 1]" 1
194 1 74 GLN HB3 1 75 ARG H 4.060 . 4.060 3.290 2.368 4.054 . 0 0 "[ . 1]" 1
195 1 34 LEU MD1 1 75 ARG H 4.750 . 4.750 4.075 3.790 4.507 . 0 0 "[ . 1]" 1
196 1 25 VAL HA 1 25 VAL MG1 3.400 . 3.400 2.257 2.115 2.321 . 0 0 "[ . 1]" 1
197 1 25 VAL HA 1 49 VAL MG1 3.720 . 3.720 2.549 2.298 2.758 . 0 0 "[ . 1]" 1
198 1 25 VAL MG1 1 48 ASN H 4.530 . 4.530 3.281 2.638 4.514 . 0 0 "[ . 1]" 1
199 1 25 VAL MG1 1 49 VAL MG1 3.460 . 3.460 1.914 1.824 2.107 . 0 0 "[ . 1]" 1
200 1 25 VAL H 1 25 VAL MG2 4.120 . 4.120 1.899 1.767 2.079 0.033 6 0 "[ . 1]" 1
201 1 28 TRP HA 1 31 SER H 4.390 . 4.390 3.459 3.221 3.783 . 0 0 "[ . 1]" 1
202 1 29 LEU MD1 1 38 GLU HA 3.480 . 3.480 2.246 1.911 2.700 . 0 0 "[ . 1]" 1
203 1 29 LEU HA 1 29 LEU MD2 3.290 . 3.290 2.201 2.122 2.373 . 0 0 "[ . 1]" 1
204 1 29 LEU MD2 1 37 TYR HB3 4.250 . 4.250 2.636 1.966 3.429 . 0 0 "[ . 1]" 1
205 1 29 LEU HB3 1 29 LEU MD2 3.610 . 3.610 2.178 2.116 2.223 . 0 0 "[ . 1]" 1
206 1 29 LEU MD2 1 32 ILE MD 3.560 . 3.560 2.294 2.107 2.518 . 0 0 "[ . 1]" 1
207 1 78 GLN H 1 78 GLN HB2 3.730 . 3.730 2.746 2.267 3.631 . 0 0 "[ . 1]" 1
208 1 29 LEU HA 1 32 ILE MG 4.470 . 4.470 3.766 3.561 4.476 0.006 2 0 "[ . 1]" 1
209 1 32 ILE MD 1 32 ILE MG 3.120 . 3.120 1.906 1.762 2.064 0.038 4 0 "[ . 1]" 1
210 1 34 LEU MD1 1 72 HIS HB2 4.500 . 4.500 3.855 2.494 4.620 0.120 7 0 "[ . 1]" 1
211 1 34 LEU MD1 1 72 HIS HB3 4.480 . 4.480 3.187 2.461 4.136 . 0 0 "[ . 1]" 1
212 1 34 LEU HB2 1 34 LEU MD1 3.600 . 3.600 2.403 2.115 3.173 . 0 0 "[ . 1]" 1
213 1 36 GLN H 1 36 GLN HB2 4.340 . 4.340 3.774 3.344 4.189 . 0 0 "[ . 1]" 1
214 1 29 LEU MD2 1 37 TYR HA 5.040 . 5.040 4.487 4.094 4.857 . 0 0 "[ . 1]" 1
215 1 29 LEU MD1 1 37 TYR HB2 4.450 . 4.450 2.413 1.938 3.272 . 0 0 "[ . 1]" 1
216 1 29 LEU MD1 1 37 TYR HB3 4.450 . 4.450 2.892 1.829 4.316 . 0 0 "[ . 1]" 1
217 1 37 TYR HB3 1 67 ILE MD 4.570 . 4.570 3.728 2.430 4.723 0.153 7 0 "[ . 1]" 1
218 1 62 LEU MD1 1 73 ARG HA 3.480 . 3.480 2.215 1.797 2.971 0.003 3 0 "[ . 1]" 1
219 1 39 ASN HA 1 42 MET H 4.420 . 4.420 3.552 3.312 3.788 . 0 0 "[ . 1]" 1
220 1 39 ASN HA 1 42 MET HB2 4.170 . 4.170 2.576 2.049 3.438 . 0 0 "[ . 1]" 1
221 1 39 ASN HB2 1 40 HIS H 4.580 . 4.580 3.425 2.581 4.159 . 0 0 "[ . 1]" 1
222 1 40 HIS HA 1 41 LEU H 4.580 . 4.580 3.575 3.559 3.592 . 0 0 "[ . 1]" 1
223 1 41 LEU HA 1 44 ASN H 4.470 . 4.470 3.489 3.274 3.777 . 0 0 "[ . 1]" 1
224 1 41 LEU HA 1 44 ASN HB2 4.640 . 4.640 3.554 3.130 4.351 . 0 0 "[ . 1]" 1
225 1 41 LEU HA 1 41 LEU HG 4.080 . 4.080 2.200 2.089 2.547 . 0 0 "[ . 1]" 1
226 1 41 LEU HA 1 65 ILE MD 3.780 . 3.780 3.043 2.669 3.501 . 0 0 "[ . 1]" 1
227 1 41 LEU H 1 41 LEU HG 4.250 . 4.250 3.738 2.287 4.001 . 0 0 "[ . 1]" 1
228 1 41 LEU MD1 1 67 ILE MD 3.710 . 3.710 3.415 2.827 3.810 0.100 7 0 "[ . 1]" 1
229 1 41 LEU MD2 1 46 PHE HB2 4.030 . 4.030 3.391 2.745 3.810 . 0 0 "[ . 1]" 1
230 1 42 MET H 1 42 MET HB3 4.160 . 4.160 3.308 2.536 3.597 . 0 0 "[ . 1]" 1
231 1 42 MET H 1 42 MET ME 4.220 . 4.220 3.624 2.701 4.170 . 0 0 "[ . 1]" 1
232 1 41 LEU HB2 1 46 PHE HB3 4.630 . 4.630 4.470 3.989 4.764 0.134 6 0 "[ . 1]" 1
233 1 41 LEU MD2 1 46 PHE HB3 4.490 . 4.490 2.472 2.168 2.776 . 0 0 "[ . 1]" 1
234 1 49 VAL HA 1 52 MET H 4.830 . 4.830 3.293 2.884 3.539 . 0 0 "[ . 1]" 1
235 1 25 VAL MG1 1 49 VAL HA 4.810 . 4.810 3.699 3.132 4.013 . 0 0 "[ . 1]" 1
236 1 49 VAL HB 1 50 GLN H 4.330 . 4.330 3.663 3.516 3.850 . 0 0 "[ . 1]" 1
237 1 28 TRP H 1 49 VAL MG1 4.760 . 4.760 4.339 3.997 4.578 . 0 0 "[ . 1]" 1
238 1 28 TRP HD1 1 49 VAL MG1 5.000 . 5.000 4.305 3.929 4.555 . 0 0 "[ . 1]" 1
239 1 49 VAL HA 1 49 VAL MG1 3.700 . 3.700 2.339 2.253 2.380 . 0 0 "[ . 1]" 1
240 1 28 TRP HD1 1 49 VAL MG2 4.620 . 4.620 3.447 2.812 4.298 . 0 0 "[ . 1]" 1
241 1 25 VAL HA 1 49 VAL MG2 4.370 . 4.370 3.963 3.526 4.313 . 0 0 "[ . 1]" 1
242 1 49 VAL HA 1 49 VAL MG2 3.720 . 3.720 3.203 3.189 3.214 . 0 0 "[ . 1]" 1
243 1 28 TRP HB3 1 49 VAL MG2 4.650 . 4.650 3.449 2.871 4.055 . 0 0 "[ . 1]" 1
244 1 25 VAL MG1 1 49 VAL MG2 3.910 . 3.910 3.698 3.325 3.810 . 0 0 "[ . 1]" 1
245 1 49 VAL MG1 1 49 VAL MG2 3.000 . 3.000 2.039 2.007 2.067 . 0 0 "[ . 1]" 1
246 1 50 GLN HB2 1 51 PHE H 4.890 . 4.890 3.038 2.172 3.719 . 0 0 "[ . 1]" 1
247 1 50 GLN HB3 1 51 PHE H 5.050 . 5.050 3.119 2.261 4.141 . 0 0 "[ . 1]" 1
248 1 51 PHE HA 1 54 SER H 4.780 . 4.780 3.290 3.111 3.442 . 0 0 "[ . 1]" 1
249 1 81 GLN HA 1 81 GLN HG2 3.580 . 3.580 2.401 2.164 2.654 . 0 0 "[ . 1]" 1
250 1 53 GLY HA2 1 80 ILE MG 4.480 . 4.480 3.057 1.901 3.708 . 0 0 "[ . 1]" 1
251 1 53 GLY HA2 1 83 LEU MD1 4.970 . 4.970 3.919 3.361 4.295 . 0 0 "[ . 1]" 1
252 1 56 VAL HA 1 56 VAL MG2 3.380 . 3.380 2.469 2.256 3.205 . 0 0 "[ . 1]" 1
253 1 56 VAL HA 1 56 VAL MG1 3.710 . 3.710 3.103 2.280 3.206 . 0 0 "[ . 1]" 1
254 1 57 MET HB2 1 58 GLU H 4.460 . 4.460 4.080 3.834 4.387 . 0 0 "[ . 1]" 1
255 1 57 MET H 1 57 MET HB2 4.040 . 4.040 3.362 2.690 3.795 . 0 0 "[ . 1]" 1
256 1 57 MET HB3 1 80 ILE MD 4.130 . 4.130 2.347 1.834 3.597 . 0 0 "[ . 1]" 1
257 1 59 ASP HA 1 62 LEU MD1 3.490 . 3.490 2.728 1.926 3.621 0.131 5 0 "[ . 1]" 1
258 1 60 GLN H 1 60 GLN HB3 4.050 . 4.050 3.397 2.666 3.624 . 0 0 "[ . 1]" 1
259 1 60 GLN HB3 1 61 ASP H 4.700 . 4.700 3.811 3.538 4.199 . 0 0 "[ . 1]" 1
260 1 62 LEU HA 1 63 LEU H 4.940 . 4.940 3.502 3.439 3.552 . 0 0 "[ . 1]" 1
261 1 62 LEU HA 1 62 LEU HG 4.020 . 4.020 2.802 2.093 3.377 . 0 0 "[ . 1]" 1
262 1 62 LEU HA 1 65 ILE MD 4.050 . 4.050 2.559 2.070 3.228 . 0 0 "[ . 1]" 1
263 1 62 LEU MD1 1 77 LEU H 4.670 . 4.670 3.261 2.412 4.013 . 0 0 "[ . 1]" 1
264 1 62 LEU HA 1 62 LEU MD2 3.510 . 3.510 2.322 2.087 3.063 . 0 0 "[ . 1]" 1
265 1 63 LEU HB2 1 64 GLU H 4.100 . 4.100 3.227 2.837 3.616 . 0 0 "[ . 1]" 1
266 1 40 HIS HA 1 65 ILE MG 4.860 . 4.860 3.253 2.162 4.198 . 0 0 "[ . 1]" 1
267 1 44 ASN HB2 1 65 ILE MG 3.900 . 3.900 2.080 1.948 2.252 . 0 0 "[ . 1]" 1
268 1 44 ASN HB3 1 65 ILE MG 4.080 . 4.080 2.650 2.051 3.173 . 0 0 "[ . 1]" 1
269 1 41 LEU H 1 65 ILE MD 4.610 . 4.610 4.256 3.714 4.630 0.020 9 0 "[ . 1]" 1
270 1 67 ILE HA 1 67 ILE MG 3.520 . 3.520 2.284 2.089 2.471 . 0 0 "[ . 1]" 1
271 1 67 ILE MG 1 72 HIS HB2 4.000 . 4.000 2.559 1.897 3.315 . 0 0 "[ . 1]" 1
272 1 67 ILE H 1 67 ILE MD 3.970 . 3.970 3.195 2.771 3.473 . 0 0 "[ . 1]" 1
273 1 62 LEU HA 1 67 ILE MD 4.760 . 4.760 4.067 3.798 4.293 . 0 0 "[ . 1]" 1
274 1 67 ILE HA 1 67 ILE MD 4.220 . 4.220 2.138 1.929 2.267 . 0 0 "[ . 1]" 1
275 1 68 LEU HA 1 68 LEU HG 3.720 . 3.720 2.999 2.537 3.560 . 0 0 "[ . 1]" 1
276 1 68 LEU H 1 68 LEU HB2 4.320 . 4.320 2.658 2.239 3.539 . 0 0 "[ . 1]" 1
277 1 68 LEU HA 1 68 LEU QD 3.350 . 3.350 2.409 1.848 3.219 . 0 0 "[ . 1]" 1
278 1 66 GLY QA 1 68 LEU QD 4.480 . 4.480 3.906 3.155 5.117 0.637 4 1 "[ +. 1]" 1
279 1 68 LEU HB3 1 68 LEU QD 3.050 . 3.050 2.078 2.039 2.146 . 0 0 "[ . 1]" 1
280 1 34 LEU MD2 1 72 HIS HB3 4.730 . 4.730 3.145 2.417 3.768 . 0 0 "[ . 1]" 1
281 1 34 LEU MD2 1 72 HIS HB2 4.830 . 4.830 3.907 2.451 5.056 0.226 2 0 "[ . 1]" 1
282 1 73 ARG HA 1 76 ILE H 4.040 . 4.040 3.753 3.421 4.024 . 0 0 "[ . 1]" 1
283 1 76 ILE HB 1 77 LEU H 4.200 . 4.200 2.475 2.350 2.607 . 0 0 "[ . 1]" 1
284 1 76 ILE H 1 76 ILE HB 3.760 . 3.760 2.485 2.367 2.608 . 0 0 "[ . 1]" 1
285 1 73 ARG HA 1 76 ILE HB 4.660 . 4.660 2.924 2.647 3.191 . 0 0 "[ . 1]" 1
286 1 76 ILE HB 1 76 ILE MD 3.560 . 3.560 3.168 3.118 3.198 . 0 0 "[ . 1]" 1
287 1 76 ILE MG 1 77 LEU H 4.170 . 4.170 3.259 2.957 3.562 . 0 0 "[ . 1]" 1
288 1 76 ILE MD 1 77 LEU H 4.990 . 4.990 4.741 4.622 4.831 . 0 0 "[ . 1]" 1
289 1 29 LEU HA 1 76 ILE MD 3.870 . 3.870 3.783 3.366 3.941 0.071 5 0 "[ . 1]" 1
290 1 37 TYR HB3 1 76 ILE MD 4.600 . 4.600 3.756 3.052 4.503 . 0 0 "[ . 1]" 1
291 1 76 ILE MD 1 76 ILE MG 3.000 . 3.000 1.798 1.695 1.882 0.105 8 0 "[ . 1]" 1
292 1 74 GLN HA 1 77 LEU HB3 3.880 . 3.880 3.197 2.352 3.857 . 0 0 "[ . 1]" 1
293 1 79 ALA HA 1 82 LEU H 4.940 . 4.940 3.470 3.208 3.661 . 0 0 "[ . 1]" 1
294 1 76 ILE MG 1 79 ALA MB 4.260 . 4.260 3.310 2.843 3.565 . 0 0 "[ . 1]" 1
295 1 80 ILE HA 1 81 GLN H 4.690 . 4.690 3.527 3.513 3.545 . 0 0 "[ . 1]" 1
296 1 80 ILE HA 1 83 LEU HB2 3.560 . 3.560 3.106 2.317 3.499 . 0 0 "[ . 1]" 1
297 1 80 ILE HA 1 80 ILE MG 3.380 . 3.380 2.339 2.144 2.988 . 0 0 "[ . 1]" 1
298 1 80 ILE HA 1 83 LEU MD1 3.550 . 3.550 2.003 1.910 2.196 . 0 0 "[ . 1]" 1
299 1 80 ILE HB 1 81 GLN H 4.360 . 4.360 3.624 3.158 3.863 . 0 0 "[ . 1]" 1
300 1 77 LEU HA 1 80 ILE MD 4.350 . 4.350 2.625 2.198 3.797 . 0 0 "[ . 1]" 1
301 1 82 LEU HA 1 82 LEU MD2 3.610 . 3.610 2.215 1.971 3.702 0.092 8 0 "[ . 1]" 1
302 1 82 LEU HB2 1 82 LEU MD2 2.900 . 2.900 2.382 2.219 2.458 . 0 0 "[ . 1]" 1
303 1 83 LEU HB2 1 83 LEU MD1 3.000 . 3.000 2.237 2.151 2.331 . 0 0 "[ . 1]" 1
304 1 56 VAL MG2 1 58 GLU H 4.960 . 4.960 3.333 3.130 3.942 . 0 0 "[ . 1]" 1
305 1 40 HIS HB2 1 41 LEU H 4.640 . 4.640 2.666 2.305 3.455 . 0 0 "[ . 1]" 1
306 1 40 HIS HB2 1 67 ILE MD 5.020 . 5.020 3.842 2.972 4.810 . 0 0 "[ . 1]" 1
307 1 46 PHE HB2 1 52 MET ME 4.380 . 4.380 4.063 3.539 4.432 0.052 4 0 "[ . 1]" 1
308 1 60 GLN HG3 1 61 ASP H 5.030 . 5.030 3.678 1.770 4.832 0.030 1 0 "[ . 1]" 1
309 1 60 GLN HA 1 60 GLN HG3 4.400 . 4.400 3.490 3.274 3.756 . 0 0 "[ . 1]" 1
310 1 63 LEU HG 1 64 GLU H 5.310 . 5.310 4.802 4.296 5.150 . 0 0 "[ . 1]" 1
311 1 63 LEU H 1 63 LEU HG 4.790 . 4.790 4.242 3.864 4.532 . 0 0 "[ . 1]" 1
312 1 32 ILE MD 1 76 ILE MG 4.260 . 4.260 3.422 2.942 3.932 . 0 0 "[ . 1]" 1
313 1 32 ILE MD 1 33 GLY H 5.040 . 5.040 4.677 4.350 4.970 . 0 0 "[ . 1]" 1
314 1 57 MET HG2 1 80 ILE MD 4.900 . 4.900 3.161 1.959 3.807 . 0 0 "[ . 1]" 1
315 1 60 GLN H 1 60 GLN HG2 5.230 . 5.230 2.447 1.788 2.969 0.012 4 0 "[ . 1]" 1
316 1 60 GLN HG2 1 61 ASP H 5.010 . 5.010 4.374 3.477 4.790 . 0 0 "[ . 1]" 1
317 1 60 GLN HA 1 63 LEU H 4.220 . 4.220 3.442 3.207 3.684 . 0 0 "[ . 1]" 1
318 1 49 VAL HA 1 52 MET HB3 5.020 . 5.020 3.341 2.210 3.963 . 0 0 "[ . 1]" 1
319 1 49 VAL HA 1 52 MET HB2 5.150 . 5.150 2.244 2.019 2.503 . 0 0 "[ . 1]" 1
320 1 52 MET HB2 1 83 LEU MD1 4.640 . 4.640 4.036 3.529 4.649 0.009 2 0 "[ . 1]" 1
321 1 52 MET HB3 1 83 LEU MD1 4.760 . 4.760 4.398 3.416 4.764 0.004 6 0 "[ . 1]" 1
322 1 74 GLN HA 1 77 LEU H 5.050 . 5.050 3.576 3.311 3.898 . 0 0 "[ . 1]" 1
323 1 54 SER HB3 1 55 ASN H 4.360 . 4.360 4.340 3.656 4.584 0.224 3 0 "[ . 1]" 1
324 1 48 ASN HB3 1 51 PHE H 4.510 . 4.510 3.293 2.605 4.394 . 0 0 "[ . 1]" 1
325 1 60 GLN HA 1 63 LEU HB2 4.570 . 4.570 2.448 2.049 2.943 . 0 0 "[ . 1]" 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 42
_Distance_constraint_stats_list.Viol_count 185
_Distance_constraint_stats_list.Viol_total 237.509
_Distance_constraint_stats_list.Viol_max 0.329
_Distance_constraint_stats_list.Viol_rms 0.0858
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0565
_Distance_constraint_stats_list.Viol_average_violations_only 0.1284
_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 26 GLY 1.545 0.310 6 0 "[ . 1]"
1 27 GLN 1.845 0.309 1 0 "[ . 1]"
1 28 TRP 0.742 0.142 5 0 "[ . 1]"
1 30 GLU 1.545 0.310 6 0 "[ . 1]"
1 31 SER 1.845 0.309 1 0 "[ . 1]"
1 32 ILE 0.742 0.142 5 0 "[ . 1]"
1 37 TYR 0.679 0.208 10 0 "[ . 1]"
1 38 GLU 1.762 0.298 6 0 "[ . 1]"
1 39 ASN 2.068 0.305 10 0 "[ . 1]"
1 40 HIS 0.508 0.166 5 0 "[ . 1]"
1 41 LEU 0.679 0.208 10 0 "[ . 1]"
1 42 MET 2.428 0.298 6 0 "[ . 1]"
1 43 ALA 2.068 0.305 10 0 "[ . 1]"
1 44 ASN 0.508 0.166 5 0 "[ . 1]"
1 45 GLY 0.666 0.175 8 0 "[ . 1]"
1 49 VAL 1.148 0.250 5 0 "[ . 1]"
1 50 GLN 0.400 0.203 9 0 "[ . 1]"
1 53 GLY 1.148 0.250 5 0 "[ . 1]"
1 54 SER 0.400 0.203 9 0 "[ . 1]"
1 59 ASP 1.216 0.239 4 0 "[ . 1]"
1 60 GLN 1.735 0.329 7 0 "[ . 1]"
1 61 ASP 2.125 0.319 5 0 "[ . 1]"
1 63 LEU 1.216 0.239 4 0 "[ . 1]"
1 64 GLU 1.735 0.329 7 0 "[ . 1]"
1 65 ILE 2.125 0.319 5 0 "[ . 1]"
1 71 GLY 0.621 0.169 4 0 "[ . 1]"
1 72 HIS 1.900 0.308 3 0 "[ . 1]"
1 73 ARG 0.577 0.220 8 0 "[ . 1]"
1 74 GLN 0.820 0.151 4 0 "[ . 1]"
1 75 ARG 1.962 0.305 10 0 "[ . 1]"
1 76 ILE 2.815 0.308 3 0 "[ . 1]"
1 77 LEU 1.045 0.220 8 0 "[ . 1]"
1 78 GLN 1.490 0.230 3 0 "[ . 1]"
1 79 ALA 1.341 0.305 10 0 "[ . 1]"
1 80 ILE 0.915 0.165 6 0 "[ . 1]"
1 81 GLN 0.468 0.152 9 0 "[ . 1]"
1 82 LEU 0.670 0.230 3 0 "[ . 1]"
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 26 GLY O 1 30 GLU H 2.000 . 2.000 1.754 1.490 2.151 0.310 6 0 "[ . 1]" 2
2 1 26 GLY O 1 30 GLU N 3.000 . 3.000 2.717 2.467 3.086 0.086 8 0 "[ . 1]" 2
3 1 27 GLN O 1 31 SER H 2.000 . 2.000 1.616 1.491 1.759 0.309 1 0 "[ . 1]" 2
4 1 27 GLN O 1 31 SER N 3.000 . 3.000 2.530 2.391 2.658 . 0 0 "[ . 1]" 2
5 1 28 TRP O 1 32 ILE H 2.000 . 2.000 1.925 1.730 2.142 0.142 5 0 "[ . 1]" 2
6 1 28 TRP O 1 32 ILE N 3.000 . 3.000 2.862 2.701 3.105 0.105 5 0 "[ . 1]" 2
7 1 37 TYR O 1 41 LEU H 2.000 . 2.000 1.822 1.592 2.056 0.208 10 0 "[ . 1]" 2
8 1 37 TYR O 1 41 LEU N 3.000 . 3.000 2.785 2.546 3.024 0.024 3 0 "[ . 1]" 2
9 1 38 GLU O 1 42 MET H 2.000 . 2.000 1.678 1.502 2.094 0.298 6 0 "[ . 1]" 2
10 1 38 GLU O 1 42 MET N 3.000 . 3.000 2.651 2.477 3.074 0.074 10 0 "[ . 1]" 2
11 1 39 ASN O 1 43 ALA H 2.000 . 2.000 1.593 1.495 1.749 0.305 10 0 "[ . 1]" 2
12 1 39 ASN O 1 43 ALA N 3.000 . 3.000 2.536 2.445 2.692 . 0 0 "[ . 1]" 2
13 1 40 HIS O 1 44 ASN H 2.000 . 2.000 1.934 1.676 2.166 0.166 5 0 "[ . 1]" 2
14 1 40 HIS O 1 44 ASN N 3.000 . 3.000 2.841 2.647 3.023 0.023 8 0 "[ . 1]" 2
15 1 42 MET O 1 45 GLY H 2.000 . 2.000 1.786 1.625 2.110 0.175 8 0 "[ . 1]" 2
16 1 42 MET O 1 45 GLY N 3.000 . 3.000 2.597 2.515 2.715 . 0 0 "[ . 1]" 2
17 1 49 VAL O 1 53 GLY H 2.000 . 2.000 1.691 1.550 1.853 0.250 5 0 "[ . 1]" 2
18 1 49 VAL O 1 53 GLY N 3.000 . 3.000 2.667 2.532 2.823 . 0 0 "[ . 1]" 2
19 1 50 GLN O 1 54 SER H 2.000 . 2.000 1.964 1.804 2.203 0.203 9 0 "[ . 1]" 2
20 1 50 GLN O 1 54 SER N 3.000 . 3.000 2.760 2.660 2.905 . 0 0 "[ . 1]" 2
21 1 59 ASP O 1 63 LEU H 2.000 . 2.000 1.804 1.561 2.155 0.239 4 0 "[ . 1]" 2
22 1 59 ASP O 1 63 LEU N 3.000 . 3.000 2.717 2.425 3.045 0.045 1 0 "[ . 1]" 2
23 1 60 GLN O 1 64 GLU H 2.000 . 2.000 1.658 1.471 2.056 0.329 7 0 "[ . 1]" 2
24 1 60 GLN O 1 64 GLU N 3.000 . 3.000 2.552 2.420 2.875 . 0 0 "[ . 1]" 2
25 1 61 ASP O 1 65 ILE H 2.000 . 2.000 2.091 1.825 2.319 0.319 5 0 "[ . 1]" 2
26 1 61 ASP O 1 65 ILE N 3.000 . 3.000 3.038 2.804 3.264 0.264 5 0 "[ . 1]" 2
27 1 71 GLY O 1 75 ARG H 2.000 . 2.000 1.788 1.631 2.021 0.169 4 0 "[ . 1]" 2
28 1 71 GLY O 1 75 ARG N 3.000 . 3.000 2.735 2.594 2.947 . 0 0 "[ . 1]" 2
29 1 72 HIS O 1 76 ILE H 2.000 . 2.000 1.644 1.492 2.069 0.308 3 0 "[ . 1]" 2
30 1 72 HIS O 1 76 ILE N 3.000 . 3.000 2.603 2.426 3.001 0.001 7 0 "[ . 1]" 2
31 1 73 ARG O 1 77 LEU H 2.000 . 2.000 1.772 1.580 2.032 0.220 8 0 "[ . 1]" 2
32 1 73 ARG O 1 77 LEU N 3.000 . 3.000 2.730 2.538 2.993 . 0 0 "[ . 1]" 2
33 1 74 GLN O 1 78 GLN H 2.000 . 2.000 1.801 1.649 2.042 0.151 4 0 "[ . 1]" 2
34 1 74 GLN O 1 78 GLN N 3.000 . 3.000 2.760 2.607 3.019 0.019 6 0 "[ . 1]" 2
35 1 75 ARG O 1 79 ALA H 2.000 . 2.000 1.714 1.495 2.001 0.305 10 0 "[ . 1]" 2
36 1 75 ARG O 1 79 ALA N 3.000 . 3.000 2.606 2.419 2.895 . 0 0 "[ . 1]" 2
37 1 76 ILE O 1 80 ILE H 2.000 . 2.000 1.719 1.635 1.892 0.165 6 0 "[ . 1]" 2
38 1 76 ILE O 1 80 ILE N 3.000 . 3.000 2.681 2.610 2.853 . 0 0 "[ . 1]" 2
39 1 77 LEU O 1 81 GLN H 2.000 . 2.000 1.863 1.648 2.088 0.152 9 0 "[ . 1]" 2
40 1 77 LEU O 1 81 GLN N 3.000 . 3.000 2.802 2.609 3.012 0.012 2 0 "[ . 1]" 2
41 1 78 GLN O 1 82 LEU H 2.000 . 2.000 1.975 1.716 2.230 0.230 3 0 "[ . 1]" 2
42 1 78 GLN O 1 82 LEU N 3.000 . 3.000 2.742 2.605 2.999 . 0 0 "[ . 1]" 2
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