NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
541015 |
2lqx   |
18334 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lqx
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 285
_Distance_constraint_stats_list.Viol_count 419
_Distance_constraint_stats_list.Viol_total 518.924
_Distance_constraint_stats_list.Viol_max 0.671
_Distance_constraint_stats_list.Viol_rms 0.0405
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0046
_Distance_constraint_stats_list.Viol_average_violations_only 0.0619
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 PRO 0.200 0.047 10 0 "[ . 1 . 2]"
1 5 GLN 0.191 0.047 10 0 "[ . 1 . 2]"
1 6 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 GLU 12.868 0.671 17 20 [****************+-**]
1 8 LEU 14.742 0.671 17 20 [****************+-**]
1 9 GLU 0.479 0.073 10 0 "[ . 1 . 2]"
1 10 GLU 0.185 0.062 19 0 "[ . 1 . 2]"
1 11 CYS 1.290 0.133 19 0 "[ . 1 . 2]"
1 12 GLN 1.806 0.109 19 0 "[ . 1 . 2]"
1 13 ASN 0.601 0.109 19 0 "[ . 1 . 2]"
1 14 VAL 0.001 0.000 15 0 "[ . 1 . 2]"
1 15 CYS 0.743 0.049 19 0 "[ . 1 . 2]"
1 16 ARG 0.222 0.030 10 0 "[ . 1 . 2]"
1 17 MET 0.224 0.031 11 0 "[ . 1 . 2]"
1 18 LYS 0.435 0.049 19 0 "[ . 1 . 2]"
1 19 ARG 0.268 0.077 11 0 "[ . 1 . 2]"
1 20 TRP 0.268 0.077 11 0 "[ . 1 . 2]"
1 21 SER 0.048 0.012 3 0 "[ . 1 . 2]"
1 22 THR 0.351 0.046 11 0 "[ . 1 . 2]"
1 23 GLU 0.077 0.022 11 0 "[ . 1 . 2]"
1 24 MET 0.000 0.000 3 0 "[ . 1 . 2]"
1 25 VAL 0.656 0.046 11 0 "[ . 1 . 2]"
1 26 HIS 0.095 0.022 11 0 "[ . 1 . 2]"
1 27 ARG 0.365 0.055 2 0 "[ . 1 . 2]"
1 28 CYS 0.334 0.085 14 0 "[ . 1 . 2]"
1 29 GLU 0.293 0.045 10 0 "[ . 1 . 2]"
1 30 LYS 0.438 0.098 15 0 "[ . 1 . 2]"
1 31 LYS 0.610 0.193 20 0 "[ . 1 . 2]"
1 32 CYS 3.925 0.154 19 0 "[ . 1 . 2]"
1 33 GLU 1.939 0.243 8 0 "[ . 1 . 2]"
1 34 GLU 0.239 0.080 19 0 "[ . 1 . 2]"
1 35 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 PHE 1.024 0.133 19 0 "[ . 1 . 2]"
1 37 GLU 1.004 0.229 18 0 "[ . 1 . 2]"
1 38 ARG 0.524 0.318 17 0 "[ . 1 . 2]"
1 40 GLN 0.003 0.002 4 0 "[ . 1 . 2]"
1 41 ARG 0.003 0.002 4 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 10 GLU QB 1 11 CYS H . . 3.390 2.642 2.333 3.407 0.017 12 0 "[ . 1 . 2]" 1
2 1 8 LEU HA 1 11 CYS H . . 3.860 3.297 3.222 3.599 . 0 0 "[ . 1 . 2]" 1
3 1 11 CYS H 1 11 CYS HB2 . . 3.040 2.250 2.221 2.263 . 0 0 "[ . 1 . 2]" 1
4 1 11 CYS H 1 11 CYS HB3 . . 3.240 2.846 2.832 2.886 . 0 0 "[ . 1 . 2]" 1
5 1 5 GLN H 1 6 GLN H . . 4.150 2.617 2.514 2.746 . 0 0 "[ . 1 . 2]" 1
6 1 6 GLN H 1 6 GLN QG . . 4.290 3.039 2.201 4.050 . 0 0 "[ . 1 . 2]" 1
7 1 6 GLN H 1 6 GLN QB . . 3.270 2.281 2.135 2.510 . 0 0 "[ . 1 . 2]" 1
8 1 21 SER HB2 1 22 THR H . . 5.500 2.699 2.461 2.941 . 0 0 "[ . 1 . 2]" 1
9 1 8 LEU H 1 9 GLU H . . 3.200 2.783 2.544 2.889 . 0 0 "[ . 1 . 2]" 1
10 1 8 LEU HG 1 9 GLU H . . 4.230 3.794 3.633 4.015 . 0 0 "[ . 1 . 2]" 1
11 1 9 GLU H 1 9 GLU HG3 . . 3.480 2.775 2.155 3.441 . 0 0 "[ . 1 . 2]" 1
12 1 8 LEU HB2 1 9 GLU H . . 3.800 3.724 3.630 3.810 0.010 18 0 "[ . 1 . 2]" 1
13 1 9 GLU H 1 9 GLU QB . . 2.950 2.402 2.216 2.566 . 0 0 "[ . 1 . 2]" 1
14 1 6 GLN HA 1 9 GLU H . . 3.820 3.700 3.506 3.803 . 0 0 "[ . 1 . 2]" 1
15 1 9 GLU H 1 10 GLU H . . 2.970 2.797 2.716 2.954 . 0 0 "[ . 1 . 2]" 1
16 1 8 LEU HB3 1 9 GLU H . . 3.060 2.397 2.245 2.589 . 0 0 "[ . 1 . 2]" 1
17 1 9 GLU H 1 9 GLU HG2 . . 3.900 3.001 1.982 3.850 . 0 0 "[ . 1 . 2]" 1
18 1 5 GLN QB 1 8 LEU H . . 4.450 4.276 4.009 4.456 0.006 11 0 "[ . 1 . 2]" 1
19 1 8 LEU H 1 8 LEU HG . . 4.710 4.530 4.499 4.555 . 0 0 "[ . 1 . 2]" 1
20 1 7 GLU QB 1 8 LEU H . . 3.600 2.828 2.686 2.987 . 0 0 "[ . 1 . 2]" 1
21 1 7 GLU HA 1 8 LEU H . . 2.860 3.502 3.451 3.531 0.671 17 20 [****************+-**] 1
22 1 8 LEU H 1 8 LEU MD2 . . 4.860 4.208 4.165 4.250 . 0 0 "[ . 1 . 2]" 1
23 1 8 LEU H 1 8 LEU HB2 . . 3.250 2.416 2.354 2.508 . 0 0 "[ . 1 . 2]" 1
24 1 8 LEU H 1 8 LEU MD1 . . 4.950 3.977 3.849 4.053 . 0 0 "[ . 1 . 2]" 1
25 1 8 LEU H 1 8 LEU HB3 . . 3.070 2.603 2.545 2.661 . 0 0 "[ . 1 . 2]" 1
26 1 5 GLN HA 1 8 LEU H . . 4.470 3.213 3.020 3.500 . 0 0 "[ . 1 . 2]" 1
27 1 40 GLN HA 1 41 ARG H . . 3.490 2.579 2.203 3.492 0.002 4 0 "[ . 1 . 2]" 1
28 1 21 SER H 1 24 MET H . . 5.210 3.969 3.816 4.481 . 0 0 "[ . 1 . 2]" 1
29 1 21 SER H 1 24 MET HB2 . . 4.450 2.848 2.531 3.676 . 0 0 "[ . 1 . 2]" 1
30 1 21 SER H 1 24 MET HG2 . . 5.320 4.726 4.232 5.254 . 0 0 "[ . 1 . 2]" 1
31 1 20 TRP QB 1 21 SER H . . 3.770 2.230 1.926 2.361 . 0 0 "[ . 1 . 2]" 1
32 1 21 SER H 1 25 VAL MG2 . . 5.500 3.577 2.551 4.920 . 0 0 "[ . 1 . 2]" 1
33 1 21 SER H 1 24 MET HG3 . . 5.270 3.886 3.243 4.408 . 0 0 "[ . 1 . 2]" 1
34 1 21 SER H 1 24 MET HB3 . . 5.080 4.213 3.729 5.023 . 0 0 "[ . 1 . 2]" 1
35 1 21 SER H 1 21 SER HB3 . . 3.590 3.269 2.481 3.602 0.012 3 0 "[ . 1 . 2]" 1
36 1 5 GLN H 1 5 GLN QG . . 4.620 2.297 1.934 2.890 . 0 0 "[ . 1 . 2]" 1
37 1 4 PRO HD2 1 5 GLN H . . 4.740 3.185 2.670 4.787 0.047 10 0 "[ . 1 . 2]" 1
38 1 5 GLN H 1 5 GLN QB . . 3.450 2.492 2.182 2.791 . 0 0 "[ . 1 . 2]" 1
39 1 22 THR HA 1 25 VAL H . . 3.800 3.412 3.243 3.651 . 0 0 "[ . 1 . 2]" 1
40 1 24 MET HB2 1 25 VAL H . . 3.650 2.816 2.535 3.007 . 0 0 "[ . 1 . 2]" 1
41 1 25 VAL H 1 25 VAL MG1 . . 4.020 3.764 3.756 3.774 . 0 0 "[ . 1 . 2]" 1
42 1 25 VAL H 1 25 VAL HB . . 2.950 2.585 2.518 2.684 . 0 0 "[ . 1 . 2]" 1
43 1 24 MET H 1 25 VAL H . . 3.030 2.623 2.597 2.684 . 0 0 "[ . 1 . 2]" 1
44 1 25 VAL H 1 25 VAL MG2 . . 2.920 2.153 1.966 2.309 . 0 0 "[ . 1 . 2]" 1
45 1 23 GLU HA 1 25 VAL H . . 4.750 4.405 4.219 4.741 . 0 0 "[ . 1 . 2]" 1
46 1 24 MET HB3 1 25 VAL H . . 4.100 3.458 3.214 3.747 . 0 0 "[ . 1 . 2]" 1
47 1 32 CYS H 1 32 CYS HB3 . . 3.470 3.563 3.556 3.571 0.101 3 0 "[ . 1 . 2]" 1
48 1 28 CYS HA 1 32 CYS H . . 4.230 4.224 4.167 4.315 0.085 14 0 "[ . 1 . 2]" 1
49 1 29 GLU HA 1 32 CYS H . . 3.750 3.560 3.416 3.712 . 0 0 "[ . 1 . 2]" 1
50 1 32 CYS H 1 32 CYS HB2 . . 2.900 2.336 2.306 2.367 . 0 0 "[ . 1 . 2]" 1
51 1 31 LYS QB 1 32 CYS H . . 3.350 2.758 2.366 3.480 0.130 14 0 "[ . 1 . 2]" 1
52 1 31 LYS H 1 32 CYS H . . 2.890 2.725 2.555 2.840 . 0 0 "[ . 1 . 2]" 1
53 1 32 CYS H 1 33 GLU H . . 3.050 2.677 2.552 2.758 . 0 0 "[ . 1 . 2]" 1
54 1 21 SER HB2 1 23 GLU H . . 4.870 2.846 2.727 2.924 . 0 0 "[ . 1 . 2]" 1
55 1 22 THR MG 1 23 GLU H . . 5.500 2.071 1.932 2.263 . 0 0 "[ . 1 . 2]" 1
56 1 21 SER HA 1 23 GLU H . . 5.310 4.211 4.089 4.343 . 0 0 "[ . 1 . 2]" 1
57 1 11 CYS H 1 12 GLN H . . 3.040 2.783 2.725 2.871 . 0 0 "[ . 1 . 2]" 1
58 1 12 GLN H 1 12 GLN HG3 . . 3.530 2.585 2.206 3.376 . 0 0 "[ . 1 . 2]" 1
59 1 12 GLN H 1 32 CYS HB3 . . 4.290 4.189 3.986 4.367 0.077 1 0 "[ . 1 . 2]" 1
60 1 12 GLN H 1 12 GLN HB3 . . 3.570 3.592 3.588 3.595 0.025 1 0 "[ . 1 . 2]" 1
61 1 11 CYS HB2 1 12 GLN H . . 3.700 3.521 3.452 3.598 . 0 0 "[ . 1 . 2]" 1
62 1 12 GLN H 1 12 GLN HB2 . . 3.050 2.576 2.530 2.621 . 0 0 "[ . 1 . 2]" 1
63 1 9 GLU HA 1 12 GLN H . . 3.780 3.803 3.784 3.853 0.073 10 0 "[ . 1 . 2]" 1
64 1 12 GLN H 1 13 ASN H . . 3.080 2.694 2.637 2.803 . 0 0 "[ . 1 . 2]" 1
65 1 12 GLN H 1 12 GLN HG2 . . 3.060 2.619 1.938 2.956 . 0 0 "[ . 1 . 2]" 1
66 1 8 LEU MD1 1 12 GLN H . . 4.190 3.775 3.503 4.082 . 0 0 "[ . 1 . 2]" 1
67 1 11 CYS HB3 1 12 GLN H . . 3.210 2.384 2.249 2.547 . 0 0 "[ . 1 . 2]" 1
68 1 38 ARG H 1 38 ARG HB3 . . 3.720 3.224 2.728 4.038 0.318 17 0 "[ . 1 . 2]" 1
69 1 38 ARG H 1 38 ARG HB2 . . 4.140 2.622 2.170 3.729 . 0 0 "[ . 1 . 2]" 1
70 1 37 GLU QB 1 38 ARG H . . 4.000 3.120 2.365 3.899 . 0 0 "[ . 1 . 2]" 1
71 1 37 GLU HA 1 38 ARG H . . 3.420 2.784 2.139 3.448 0.028 6 0 "[ . 1 . 2]" 1
72 1 31 LYS HA 1 34 GLU H . . 3.470 3.452 3.346 3.550 0.080 19 0 "[ . 1 . 2]" 1
73 1 34 GLU H 1 34 GLU HG3 . . 3.330 3.088 2.504 3.333 0.003 5 0 "[ . 1 . 2]" 1
74 1 34 GLU H 1 34 GLU QB . . 3.300 2.461 2.247 2.632 . 0 0 "[ . 1 . 2]" 1
75 1 34 GLU H 1 34 GLU HG2 . . 3.120 2.431 1.936 3.126 0.006 14 0 "[ . 1 . 2]" 1
76 1 33 GLU H 1 34 GLU H . . 2.920 2.557 2.463 2.721 . 0 0 "[ . 1 . 2]" 1
77 1 34 GLU H 1 35 LYS H . . 3.410 2.657 2.449 2.840 . 0 0 "[ . 1 . 2]" 1
78 1 28 CYS H 1 28 CYS HB3 . . 2.990 2.588 2.512 2.674 . 0 0 "[ . 1 . 2]" 1
79 1 27 ARG QB 1 28 CYS H . . 3.220 2.647 2.436 3.270 0.050 2 0 "[ . 1 . 2]" 1
80 1 25 VAL HA 1 28 CYS H . . 3.950 3.671 3.581 3.801 . 0 0 "[ . 1 . 2]" 1
81 1 28 CYS H 1 28 CYS HB2 . . 3.070 2.470 2.394 2.544 . 0 0 "[ . 1 . 2]" 1
82 1 28 CYS H 1 29 GLU H . . 3.200 2.823 2.716 2.918 . 0 0 "[ . 1 . 2]" 1
83 1 23 GLU HB3 1 24 MET H . . 4.030 3.139 2.462 3.539 . 0 0 "[ . 1 . 2]" 1
84 1 22 THR HA 1 24 MET H . . 4.720 4.439 4.255 4.634 . 0 0 "[ . 1 . 2]" 1
85 1 24 MET H 1 24 MET HB2 . . 3.210 2.256 2.166 2.442 . 0 0 "[ . 1 . 2]" 1
86 1 23 GLU H 1 24 MET H . . 4.200 2.733 2.669 2.825 . 0 0 "[ . 1 . 2]" 1
87 1 24 MET H 1 24 MET HG2 . . 3.540 2.818 2.319 3.512 . 0 0 "[ . 1 . 2]" 1
88 1 21 SER HB2 1 24 MET H . . 4.760 3.732 3.478 4.262 . 0 0 "[ . 1 . 2]" 1
89 1 24 MET H 1 24 MET HG3 . . 4.070 3.620 2.838 3.891 . 0 0 "[ . 1 . 2]" 1
90 1 21 SER HA 1 24 MET H . . 4.990 4.661 4.597 4.789 . 0 0 "[ . 1 . 2]" 1
91 1 24 MET H 1 24 MET HB3 . . 3.810 3.527 3.478 3.589 . 0 0 "[ . 1 . 2]" 1
92 1 8 LEU MD2 1 12 GLN QE . . 4.530 3.827 3.248 4.377 . 0 0 "[ . 1 . 2]" 1
93 1 12 GLN QE 1 32 CYS HB2 . . 4.250 3.520 2.496 4.333 0.083 1 0 "[ . 1 . 2]" 1
94 1 12 GLN QE 1 29 GLU HA . . 4.390 3.021 2.577 3.661 . 0 0 "[ . 1 . 2]" 1
95 1 8 LEU MD1 1 12 GLN QE . . 4.100 3.240 2.359 3.935 . 0 0 "[ . 1 . 2]" 1
96 1 12 GLN QE 1 12 GLN HG3 . . 3.360 2.862 2.212 3.178 . 0 0 "[ . 1 . 2]" 1
97 1 12 GLN QE 1 29 GLU QB . . 4.060 2.238 1.918 2.546 . 0 0 "[ . 1 . 2]" 1
98 1 19 ARG HA 1 20 TRP H . . 2.890 2.813 2.678 2.967 0.077 11 0 "[ . 1 . 2]" 1
99 1 18 LYS HB2 1 20 TRP H . . 4.260 3.381 2.892 3.703 . 0 0 "[ . 1 . 2]" 1
100 1 20 TRP H 1 21 SER H . . 4.610 3.097 2.460 4.529 . 0 0 "[ . 1 . 2]" 1
101 1 20 TRP H 1 25 VAL MG2 . . 4.170 3.665 3.105 4.057 . 0 0 "[ . 1 . 2]" 1
102 1 19 ARG HB2 1 20 TRP H . . 4.540 4.362 4.068 4.551 0.011 9 0 "[ . 1 . 2]" 1
103 1 18 LYS HB3 1 20 TRP H . . 4.340 2.931 2.624 3.359 . 0 0 "[ . 1 . 2]" 1
104 1 27 ARG H 1 27 ARG QG . . 3.940 3.188 1.943 3.975 0.035 13 0 "[ . 1 . 2]" 1
105 1 27 ARG H 1 27 ARG QB . . 2.760 2.304 2.186 2.557 . 0 0 "[ . 1 . 2]" 1
106 1 26 HIS H 1 27 ARG H . . 3.370 2.781 2.699 2.873 . 0 0 "[ . 1 . 2]" 1
107 1 26 HIS QB 1 27 ARG H . . 3.190 2.448 2.288 2.685 . 0 0 "[ . 1 . 2]" 1
108 1 3 LYS H 1 4 PRO HD2 . . 5.500 4.075 3.106 4.793 . 0 0 "[ . 1 . 2]" 1
109 1 3 LYS H 1 4 PRO HD3 . . 5.340 3.806 2.577 5.099 . 0 0 "[ . 1 . 2]" 1
110 1 2 GLU HB3 1 3 LYS H . . 5.450 3.608 2.454 4.203 . 0 0 "[ . 1 . 2]" 1
111 1 10 GLU HA 1 13 ASN HD21 . . 4.800 3.611 3.039 4.794 . 0 0 "[ . 1 . 2]" 1
112 1 36 PHE H 1 36 PHE HB3 . . 3.250 3.061 3.051 3.075 . 0 0 "[ . 1 . 2]" 1
113 1 36 PHE H 1 36 PHE HB2 . . 3.510 2.169 2.153 2.256 . 0 0 "[ . 1 . 2]" 1
114 1 36 PHE H 1 36 PHE QD . . 3.920 3.774 3.731 3.886 . 0 0 "[ . 1 . 2]" 1
115 1 35 LYS HB3 1 36 PHE H . . 3.740 3.488 3.421 3.554 . 0 0 "[ . 1 . 2]" 1
116 1 6 GLN H 1 7 GLU H . . 4.070 2.566 2.317 2.734 . 0 0 "[ . 1 . 2]" 1
117 1 7 GLU H 1 8 LEU H . . 3.550 2.519 2.436 2.642 . 0 0 "[ . 1 . 2]" 1
118 1 6 GLN QB 1 7 GLU H . . 3.570 2.986 2.785 3.535 . 0 0 "[ . 1 . 2]" 1
119 1 4 PRO HA 1 7 GLU H . . 4.640 4.444 3.884 4.651 0.011 13 0 "[ . 1 . 2]" 1
120 1 26 HIS H 1 26 HIS HD2 . . 4.990 3.775 2.622 4.566 . 0 0 "[ . 1 . 2]" 1
121 1 22 THR HA 1 26 HIS H . . 4.480 4.022 3.546 4.439 . 0 0 "[ . 1 . 2]" 1
122 1 25 VAL MG1 1 26 HIS H . . 4.130 3.328 3.066 3.582 . 0 0 "[ . 1 . 2]" 1
123 1 25 VAL HB 1 26 HIS H . . 3.210 2.386 2.128 2.743 . 0 0 "[ . 1 . 2]" 1
124 1 25 VAL MG2 1 26 HIS H . . 4.450 3.711 3.612 3.837 . 0 0 "[ . 1 . 2]" 1
125 1 26 HIS H 1 26 HIS QB . . 3.020 2.179 2.063 2.346 . 0 0 "[ . 1 . 2]" 1
126 1 23 GLU HA 1 26 HIS H . . 4.170 3.729 3.504 3.998 . 0 0 "[ . 1 . 2]" 1
127 1 11 CYS HA 1 14 VAL H . . 4.000 3.757 3.667 3.835 . 0 0 "[ . 1 . 2]" 1
128 1 14 VAL H 1 14 VAL MG1 . . 3.830 3.764 3.758 3.768 . 0 0 "[ . 1 . 2]" 1
129 1 10 GLU HA 1 14 VAL H . . 4.380 4.110 3.970 4.264 . 0 0 "[ . 1 . 2]" 1
130 1 14 VAL H 1 14 VAL MG2 . . 2.850 2.255 2.174 2.345 . 0 0 "[ . 1 . 2]" 1
131 1 14 VAL H 1 15 CYS H . . 3.040 2.598 2.538 2.701 . 0 0 "[ . 1 . 2]" 1
132 1 14 VAL H 1 14 VAL HB . . 2.810 2.512 2.462 2.534 . 0 0 "[ . 1 . 2]" 1
133 1 12 GLN HG3 1 13 ASN H . . 4.400 4.251 4.125 4.509 0.109 19 0 "[ . 1 . 2]" 1
134 1 10 GLU HA 1 13 ASN H . . 3.630 3.631 3.523 3.692 0.062 19 0 "[ . 1 . 2]" 1
135 1 12 GLN HB3 1 13 ASN H . . 3.930 3.647 3.485 3.737 . 0 0 "[ . 1 . 2]" 1
136 1 12 GLN HB2 1 13 ASN H . . 3.410 2.497 2.296 2.605 . 0 0 "[ . 1 . 2]" 1
137 1 13 ASN H 1 14 VAL MG2 . . 4.660 4.315 4.244 4.395 . 0 0 "[ . 1 . 2]" 1
138 1 13 ASN H 1 14 VAL H . . 3.040 2.789 2.747 2.864 . 0 0 "[ . 1 . 2]" 1
139 1 37 GLU H 1 37 GLU HG3 . . 4.200 3.553 1.954 4.347 0.147 13 0 "[ . 1 . 2]" 1
140 1 36 PHE HB3 1 37 GLU H . . 4.180 2.895 2.170 3.272 . 0 0 "[ . 1 . 2]" 1
141 1 34 GLU HA 1 37 GLU H . . 4.250 3.620 3.245 3.826 . 0 0 "[ . 1 . 2]" 1
142 1 36 PHE H 1 37 GLU H . . 3.230 2.499 2.242 2.766 . 0 0 "[ . 1 . 2]" 1
143 1 37 GLU H 1 37 GLU QB . . 2.990 2.351 2.100 3.091 0.101 7 0 "[ . 1 . 2]" 1
144 1 36 PHE HB2 1 37 GLU H . . 3.800 3.465 3.100 3.692 . 0 0 "[ . 1 . 2]" 1
145 1 37 GLU H 1 37 GLU HG2 . . 4.340 3.386 2.334 4.569 0.229 18 0 "[ . 1 . 2]" 1
146 1 10 GLU H 1 11 CYS H . . 3.110 2.578 2.510 2.769 . 0 0 "[ . 1 . 2]" 1
147 1 10 GLU H 1 10 GLU QB . . 2.840 2.503 2.393 2.599 . 0 0 "[ . 1 . 2]" 1
148 1 7 GLU HA 1 10 GLU H . . 3.810 3.519 3.397 3.807 . 0 0 "[ . 1 . 2]" 1
149 1 10 GLU H 1 10 GLU HG2 . . 4.070 2.536 1.941 3.319 . 0 0 "[ . 1 . 2]" 1
150 1 10 GLU H 1 10 GLU HG3 . . 3.700 2.945 1.942 3.660 . 0 0 "[ . 1 . 2]" 1
151 1 28 CYS HA 1 31 LYS H . . 3.900 3.665 3.505 3.925 0.025 19 0 "[ . 1 . 2]" 1
152 1 31 LYS H 1 31 LYS HG3 . . 3.740 3.320 2.677 3.933 0.193 20 0 "[ . 1 . 2]" 1
153 1 31 LYS H 1 31 LYS QB . . 2.980 2.246 2.051 2.576 . 0 0 "[ . 1 . 2]" 1
154 1 30 LYS QB 1 31 LYS H . . 3.350 2.612 2.299 2.903 . 0 0 "[ . 1 . 2]" 1
155 1 30 LYS HA 1 33 GLU H . . 3.750 3.523 3.347 3.661 . 0 0 "[ . 1 . 2]" 1
156 1 32 CYS HB3 1 33 GLU H . . 4.010 3.607 3.387 3.802 . 0 0 "[ . 1 . 2]" 1
157 1 33 GLU H 1 33 GLU QG . . 3.440 3.039 2.167 3.683 0.243 8 0 "[ . 1 . 2]" 1
158 1 12 GLN QE 1 33 GLU H . . 4.580 3.745 2.933 4.670 0.090 19 0 "[ . 1 . 2]" 1
159 1 33 GLU H 1 33 GLU QB . . 3.000 2.197 2.098 2.481 . 0 0 "[ . 1 . 2]" 1
160 1 32 CYS HB2 1 33 GLU H . . 3.390 2.835 2.597 3.047 . 0 0 "[ . 1 . 2]" 1
161 1 8 LEU MD1 1 33 GLU H . . 4.180 3.294 2.887 3.713 . 0 0 "[ . 1 . 2]" 1
162 1 28 CYS HB3 1 29 GLU H . . 3.430 2.369 2.157 2.594 . 0 0 "[ . 1 . 2]" 1
163 1 26 HIS HA 1 29 GLU H . . 3.880 3.697 3.526 3.806 . 0 0 "[ . 1 . 2]" 1
164 1 25 VAL MG1 1 29 GLU H . . 4.430 4.095 3.950 4.279 . 0 0 "[ . 1 . 2]" 1
165 1 15 CYS HB3 1 29 GLU H . . 4.420 3.301 2.967 3.656 . 0 0 "[ . 1 . 2]" 1
166 1 29 GLU H 1 29 GLU HG3 . . 3.270 2.420 2.108 2.590 . 0 0 "[ . 1 . 2]" 1
167 1 29 GLU H 1 29 GLU HG2 . . 3.880 3.250 2.975 3.703 . 0 0 "[ . 1 . 2]" 1
168 1 25 VAL HA 1 29 GLU H . . 4.380 4.138 3.875 4.360 . 0 0 "[ . 1 . 2]" 1
169 1 28 CYS HB2 1 29 GLU H . . 4.110 3.735 3.611 3.904 . 0 0 "[ . 1 . 2]" 1
170 1 29 GLU H 1 29 GLU QB . . 3.330 2.404 2.297 2.482 . 0 0 "[ . 1 . 2]" 1
171 1 11 CYS HA 1 15 CYS H . . 4.510 4.449 4.376 4.528 0.018 10 0 "[ . 1 . 2]" 1
172 1 14 VAL MG1 1 15 CYS H . . 3.750 3.462 3.317 3.603 . 0 0 "[ . 1 . 2]" 1
173 1 15 CYS H 1 15 CYS HB3 . . 3.700 3.586 3.580 3.590 . 0 0 "[ . 1 . 2]" 1
174 1 14 VAL MG2 1 15 CYS H . . 4.270 3.852 3.821 3.886 . 0 0 "[ . 1 . 2]" 1
175 1 15 CYS H 1 15 CYS HB2 . . 3.010 2.474 2.421 2.546 . 0 0 "[ . 1 . 2]" 1
176 1 15 CYS H 1 29 GLU HG2 . . 4.570 4.584 4.567 4.615 0.045 10 0 "[ . 1 . 2]" 1
177 1 12 GLN HA 1 15 CYS H . . 3.800 3.310 3.218 3.408 . 0 0 "[ . 1 . 2]" 1
178 1 14 VAL HB 1 15 CYS H . . 3.230 2.624 2.521 2.744 . 0 0 "[ . 1 . 2]" 1
179 1 18 LYS H 1 18 LYS HB2 . . 3.430 2.424 2.411 2.487 . 0 0 "[ . 1 . 2]" 1
180 1 17 MET HB3 1 18 LYS H . . 4.850 4.087 3.957 4.257 . 0 0 "[ . 1 . 2]" 1
181 1 16 ARG HA 1 18 LYS H . . 4.820 3.514 3.465 3.570 . 0 0 "[ . 1 . 2]" 1
182 1 18 LYS H 1 18 LYS HG3 . . 4.310 3.776 3.673 3.857 . 0 0 "[ . 1 . 2]" 1
183 1 17 MET HB2 1 18 LYS H . . 4.610 3.779 3.576 4.042 . 0 0 "[ . 1 . 2]" 1
184 1 18 LYS H 1 18 LYS HG2 . . 4.110 2.416 2.294 2.531 . 0 0 "[ . 1 . 2]" 1
185 1 18 LYS H 1 18 LYS HB3 . . 4.100 3.597 3.593 3.610 . 0 0 "[ . 1 . 2]" 1
186 1 17 MET H 1 25 VAL MG1 . . 4.440 4.447 4.397 4.471 0.031 11 0 "[ . 1 . 2]" 1
187 1 17 MET H 1 17 MET HB3 . . 3.520 3.475 3.402 3.536 0.016 6 0 "[ . 1 . 2]" 1
188 1 14 VAL HA 1 17 MET H . . 3.760 3.390 3.298 3.463 . 0 0 "[ . 1 . 2]" 1
189 1 17 MET H 1 17 MET HG3 . . 3.800 3.512 3.171 3.797 . 0 0 "[ . 1 . 2]" 1
190 1 17 MET H 1 17 MET HB2 . . 3.030 2.218 2.156 2.299 . 0 0 "[ . 1 . 2]" 1
191 1 16 ARG QB 1 17 MET H . . 3.870 3.050 2.985 3.177 . 0 0 "[ . 1 . 2]" 1
192 1 17 MET H 1 17 MET HG2 . . 3.810 3.735 3.570 3.812 0.002 13 0 "[ . 1 . 2]" 1
193 1 17 MET H 1 18 LYS H . . 3.170 2.481 2.373 2.585 . 0 0 "[ . 1 . 2]" 1
194 1 30 LYS H 1 30 LYS HG3 . . 3.440 2.743 2.395 3.433 . 0 0 "[ . 1 . 2]" 1
195 1 30 LYS H 1 31 LYS H . . 3.130 2.787 2.698 2.930 . 0 0 "[ . 1 . 2]" 1
196 1 30 LYS H 1 30 LYS QB . . 2.840 2.275 2.110 2.436 . 0 0 "[ . 1 . 2]" 1
197 1 29 GLU H 1 30 LYS H . . 3.240 2.832 2.602 2.972 . 0 0 "[ . 1 . 2]" 1
198 1 29 GLU QB 1 30 LYS H . . 3.460 2.400 2.231 2.800 . 0 0 "[ . 1 . 2]" 1
199 1 27 ARG HA 1 30 LYS H . . 3.860 3.682 3.302 3.863 0.003 13 0 "[ . 1 . 2]" 1
200 1 32 CYS HA 1 35 LYS H . . 4.320 3.777 3.473 4.058 . 0 0 "[ . 1 . 2]" 1
201 1 31 LYS HA 1 35 LYS H . . 4.580 3.761 3.484 4.073 . 0 0 "[ . 1 . 2]" 1
202 1 35 LYS H 1 35 LYS QB . . 3.370 2.048 2.042 2.068 . 0 0 "[ . 1 . 2]" 1
203 1 34 GLU QB 1 35 LYS H . . 3.890 2.827 2.288 3.472 . 0 0 "[ . 1 . 2]" 1
204 1 16 ARG H 1 16 ARG QD . . 4.400 3.253 3.134 4.001 . 0 0 "[ . 1 . 2]" 1
205 1 16 ARG H 1 25 VAL MG1 . . 4.140 3.467 3.193 3.571 . 0 0 "[ . 1 . 2]" 1
206 1 15 CYS HB3 1 16 ARG H . . 3.910 3.582 3.520 3.678 . 0 0 "[ . 1 . 2]" 1
207 1 16 ARG H 1 16 ARG QB . . 2.900 2.503 2.480 2.545 . 0 0 "[ . 1 . 2]" 1
208 1 15 CYS HB2 1 16 ARG H . . 3.280 2.596 2.507 2.692 . 0 0 "[ . 1 . 2]" 1
209 1 16 ARG H 1 16 ARG HG3 . . 3.870 2.139 1.993 2.270 . 0 0 "[ . 1 . 2]" 1
210 1 12 GLN HA 1 16 ARG H . . 4.640 4.262 4.201 4.361 . 0 0 "[ . 1 . 2]" 1
211 1 13 ASN HA 1 16 ARG H . . 3.740 3.713 3.584 3.768 0.028 10 0 "[ . 1 . 2]" 1
212 1 26 HIS HA 1 29 GLU QB . . 3.090 3.013 2.784 3.066 . 0 0 "[ . 1 . 2]" 1
213 1 26 HIS HA 1 26 HIS QB . . 2.800 2.482 2.422 2.529 . 0 0 "[ . 1 . 2]" 1
214 1 11 CYS HA 1 11 CYS HB2 . . 2.890 2.618 2.613 2.621 . 0 0 "[ . 1 . 2]" 1
215 1 28 CYS HA 1 28 CYS HB2 . . 2.900 2.479 2.437 2.508 . 0 0 "[ . 1 . 2]" 1
216 1 16 ARG HG2 1 25 VAL MG1 . . 3.030 2.968 2.456 3.042 0.012 4 0 "[ . 1 . 2]" 1
217 1 16 ARG HG3 1 25 VAL MG1 . . 3.140 3.041 2.902 3.147 0.007 3 0 "[ . 1 . 2]" 1
218 1 8 LEU HB2 1 8 LEU MD1 . . 3.090 2.397 2.348 2.458 . 0 0 "[ . 1 . 2]" 1
219 1 8 LEU HB2 1 8 LEU MD2 . . 2.930 2.357 2.239 2.445 . 0 0 "[ . 1 . 2]" 1
220 1 8 LEU HB3 1 8 LEU MD2 . . 2.960 2.305 2.179 2.427 . 0 0 "[ . 1 . 2]" 1
221 1 25 VAL MG1 1 29 GLU HG3 . . 3.290 2.829 2.541 3.232 . 0 0 "[ . 1 . 2]" 1
222 1 8 LEU MD1 1 12 GLN HG2 . . 3.330 3.120 2.636 3.341 0.011 14 0 "[ . 1 . 2]" 1
223 1 8 LEU MD1 1 36 PHE HB3 . . 3.510 3.449 3.266 3.561 0.051 20 0 "[ . 1 . 2]" 1
224 1 13 ASN HA 1 16 ARG QD . . 3.890 2.198 1.987 3.683 . 0 0 "[ . 1 . 2]" 1
225 1 8 LEU MD1 1 32 CYS HB3 . . 2.930 2.434 2.346 2.550 . 0 0 "[ . 1 . 2]" 1
226 1 15 CYS HB3 1 18 LYS HG2 . . 4.050 4.072 4.060 4.099 0.049 19 0 "[ . 1 . 2]" 1
227 1 15 CYS HB3 1 25 VAL MG1 . . 3.480 3.050 2.808 3.191 . 0 0 "[ . 1 . 2]" 1
228 1 8 LEU MD1 1 32 CYS HB2 . . 3.330 3.209 3.033 3.442 0.112 19 0 "[ . 1 . 2]" 1
229 1 25 VAL HA 1 25 VAL MG1 . . 3.100 2.375 2.328 2.404 . 0 0 "[ . 1 . 2]" 1
230 1 25 VAL HA 1 25 VAL MG2 . . 2.820 2.380 2.313 2.445 . 0 0 "[ . 1 . 2]" 1
231 1 14 VAL HA 1 17 MET HG3 . . 3.880 3.577 3.347 3.880 0.000 15 0 "[ . 1 . 2]" 1
232 1 14 VAL HA 1 14 VAL MG2 . . 2.980 2.379 2.356 2.400 . 0 0 "[ . 1 . 2]" 1
233 1 14 VAL HA 1 14 VAL MG1 . . 2.950 2.342 2.306 2.388 . 0 0 "[ . 1 . 2]" 1
234 1 29 GLU HA 1 29 GLU HG3 . . 3.380 3.207 2.857 3.383 0.003 15 0 "[ . 1 . 2]" 1
235 1 29 GLU HA 1 29 GLU HG2 . . 2.920 2.384 2.280 2.720 . 0 0 "[ . 1 . 2]" 1
236 1 29 GLU HA 1 29 GLU QB . . 2.760 2.403 2.374 2.432 . 0 0 "[ . 1 . 2]" 1
237 1 12 GLN HA 1 12 GLN HB3 . . 2.910 2.435 2.417 2.450 . 0 0 "[ . 1 . 2]" 1
238 1 22 THR HA 1 25 VAL HB . . 2.960 2.776 2.679 2.936 . 0 0 "[ . 1 . 2]" 1
239 1 22 THR HA 1 25 VAL MG1 . . 4.030 4.048 4.039 4.076 0.046 11 0 "[ . 1 . 2]" 1
240 1 22 THR HA 1 22 THR MG . . 3.280 3.200 3.194 3.204 . 0 0 "[ . 1 . 2]" 1
241 1 22 THR HA 1 25 VAL MG2 . . 3.280 2.434 1.991 2.877 . 0 0 "[ . 1 . 2]" 1
242 1 12 GLN HA 1 12 GLN HG2 . . 3.390 2.565 2.425 3.025 . 0 0 "[ . 1 . 2]" 1
243 1 25 VAL HA 1 28 CYS HB3 . . 2.940 2.878 2.713 2.944 0.004 11 0 "[ . 1 . 2]" 1
244 1 15 CYS HB3 1 28 CYS HB3 . . 2.920 2.011 1.990 2.033 . 0 0 "[ . 1 . 2]" 1
245 1 24 MET HA 1 27 ARG QD . . 3.280 3.032 1.999 3.280 0.000 3 0 "[ . 1 . 2]" 1
246 1 8 LEU HA 1 8 LEU HG . . 3.890 3.107 2.970 3.217 . 0 0 "[ . 1 . 2]" 1
247 1 8 LEU HA 1 8 LEU HB2 . . 2.960 2.485 2.452 2.509 . 0 0 "[ . 1 . 2]" 1
248 1 8 LEU HA 1 8 LEU MD2 . . 4.260 3.854 3.800 3.900 . 0 0 "[ . 1 . 2]" 1
249 1 8 LEU HA 1 8 LEU MD1 . . 2.990 1.963 1.940 2.008 . 0 0 "[ . 1 . 2]" 1
250 1 27 ARG HA 1 27 ARG QG . . 3.320 2.554 2.132 3.375 0.055 2 0 "[ . 1 . 2]" 1
251 1 8 LEU MD2 1 33 GLU HA . . 3.950 2.858 2.491 3.041 . 0 0 "[ . 1 . 2]" 1
252 1 8 LEU MD1 1 33 GLU HA . . 3.000 2.081 1.931 2.434 . 0 0 "[ . 1 . 2]" 1
253 1 8 LEU HG 1 9 GLU HA . . 4.000 3.860 3.712 4.003 0.003 18 0 "[ . 1 . 2]" 1
254 1 33 GLU HA 1 36 PHE HB3 . . 4.050 3.558 3.284 3.921 . 0 0 "[ . 1 . 2]" 1
255 1 33 GLU HA 1 36 PHE HB2 . . 3.650 2.573 2.282 2.896 . 0 0 "[ . 1 . 2]" 1
256 1 8 LEU HA 1 11 CYS HB3 . . 3.120 3.104 2.777 3.165 0.045 10 0 "[ . 1 . 2]" 1
257 1 30 LYS HA 1 33 GLU QG . . 3.630 3.301 2.513 3.728 0.098 15 0 "[ . 1 . 2]" 1
258 1 30 LYS HA 1 33 GLU QB . . 3.000 2.802 2.470 3.064 0.064 14 0 "[ . 1 . 2]" 1
259 1 23 GLU HA 1 26 HIS QB . . 3.100 3.071 2.755 3.122 0.022 11 0 "[ . 1 . 2]" 1
260 1 17 MET HA 1 17 MET HG3 . . 3.500 3.308 3.152 3.476 . 0 0 "[ . 1 . 2]" 1
261 1 5 GLN HA 1 8 LEU MD2 . . 4.350 4.000 3.708 4.348 . 0 0 "[ . 1 . 2]" 1
262 1 8 LEU MD2 1 36 PHE QD . . 4.390 3.741 3.388 4.051 . 0 0 "[ . 1 . 2]" 1
263 1 32 CYS HA 1 35 LYS QB . . 3.590 3.039 2.706 3.388 . 0 0 "[ . 1 . 2]" 1
264 1 26 HIS HA 1 26 HIS HD2 . . 3.970 2.545 2.122 3.858 . 0 0 "[ . 1 . 2]" 1
265 1 11 CYS HA 1 14 VAL HB . . 3.400 3.236 3.035 3.397 . 0 0 "[ . 1 . 2]" 1
266 1 16 ARG HA 1 25 VAL MG1 . . 3.080 1.899 1.875 1.963 . 0 0 "[ . 1 . 2]" 1
267 1 25 VAL MG1 1 26 HIS HD2 . . 4.420 3.904 2.764 4.427 0.007 4 0 "[ . 1 . 2]" 1
268 1 8 LEU HA 1 36 PHE QD . . 4.090 3.379 3.174 3.493 . 0 0 "[ . 1 . 2]" 1
269 1 11 CYS HB2 1 36 PHE QE . . 3.820 3.862 3.822 3.953 0.133 19 0 "[ . 1 . 2]" 1
270 1 14 VAL MG1 1 15 CYS HA . . 3.810 3.494 3.360 3.659 . 0 0 "[ . 1 . 2]" 1
271 1 16 ARG HA 1 16 ARG HG3 . . 3.060 2.802 2.733 3.090 0.030 10 0 "[ . 1 . 2]" 1
272 1 14 VAL HA 1 17 MET HB2 . . 3.450 2.486 2.354 2.613 . 0 0 "[ . 1 . 2]" 1
273 1 17 MET HA 1 17 MET HG2 . . 3.940 2.137 2.077 2.180 . 0 0 "[ . 1 . 2]" 1
274 1 30 LYS HA 1 30 LYS HG3 . . 3.430 3.130 2.578 3.400 . 0 0 "[ . 1 . 2]" 1
275 1 16 ARG HA 1 25 VAL MG2 . . 3.330 2.949 2.396 3.345 0.015 11 0 "[ . 1 . 2]" 1
276 1 8 LEU MD1 1 32 CYS HA . . 3.940 3.995 3.933 4.094 0.154 19 0 "[ . 1 . 2]" 1
277 1 8 LEU MD1 1 36 PHE QD . . 3.790 2.391 2.245 2.587 . 0 0 "[ . 1 . 2]" 1
278 1 10 GLU HA 1 13 ASN QB . . 3.180 2.492 2.335 2.793 . 0 0 "[ . 1 . 2]" 1
279 1 15 CYS HA 1 18 LYS HG3 . . 4.220 2.682 2.399 2.903 . 0 0 "[ . 1 . 2]" 1
280 1 15 CYS HA 1 18 LYS QD . . 4.160 3.567 3.066 3.854 . 0 0 "[ . 1 . 2]" 1
281 1 5 GLN HA 1 8 LEU HB2 . . 4.420 3.321 3.009 3.746 . 0 0 "[ . 1 . 2]" 1
282 1 8 LEU HB2 1 36 PHE QD . . 4.010 3.399 3.256 3.517 . 0 0 "[ . 1 . 2]" 1
283 1 32 CYS HA 1 36 PHE QD . . 4.590 4.298 4.141 4.421 . 0 0 "[ . 1 . 2]" 1
284 1 30 LYS HA 1 30 LYS HG2 . . 3.210 2.305 2.079 2.762 . 0 0 "[ . 1 . 2]" 1
285 1 11 CYS HA 1 14 VAL MG2 . . 3.780 3.074 2.754 3.273 . 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 6
_Distance_constraint_stats_list.Viol_count 91
_Distance_constraint_stats_list.Viol_total 203.965
_Distance_constraint_stats_list.Viol_max 0.328
_Distance_constraint_stats_list.Viol_rms 0.0778
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0850
_Distance_constraint_stats_list.Viol_average_violations_only 0.1121
_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 11 CYS 5.664 0.328 10 0 "[ . 1 . 2]"
1 15 CYS 4.534 0.172 19 0 "[ . 1 . 2]"
1 28 CYS 4.534 0.172 19 0 "[ . 1 . 2]"
1 32 CYS 5.664 0.328 10 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 11 CYS SG 1 32 CYS SG . . 2.000 1.983 1.945 2.026 0.026 12 0 "[ . 1 . 2]" 2
2 1 11 CYS SG 1 32 CYS CB . . 3.000 3.071 2.962 3.145 0.145 9 0 "[ . 1 . 2]" 2
3 1 11 CYS CB 1 32 CYS SG . . 3.000 3.205 3.122 3.328 0.328 10 0 "[ . 1 . 2]" 2
4 1 15 CYS SG 1 28 CYS SG . . 2.000 2.008 1.973 2.044 0.044 13 0 "[ . 1 . 2]" 2
5 1 15 CYS SG 1 28 CYS CB . . 3.000 3.087 2.948 3.141 0.141 20 0 "[ . 1 . 2]" 2
6 1 15 CYS CB 1 28 CYS SG . . 3.000 3.123 3.037 3.172 0.172 19 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 45
_Distance_constraint_stats_list.Viol_count 900
_Distance_constraint_stats_list.Viol_total 8134.573
_Distance_constraint_stats_list.Viol_max 0.716
_Distance_constraint_stats_list.Viol_rms 0.1521
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4519
_Distance_constraint_stats_list.Viol_average_violations_only 0.4519
_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 7 GLU 32.802 0.708 10 20 [-********+**********]
1 8 LEU 22.724 0.646 11 19 "[******-***+****** **]"
1 9 GLU 24.063 0.603 19 5 "[ .* 1*- . * +2]"
1 10 GLU 29.883 0.670 17 20 [*-**************+***]
1 11 CYS 66.961 0.708 10 20 [-********+**********]
1 12 GLN 54.157 0.706 11 20 [******-***+*********]
1 13 ASN 24.063 0.603 19 5 "[ .* 1*- . * +2]"
1 14 VAL 29.883 0.670 17 20 [*-**************+***]
1 15 CYS 34.159 0.707 11 20 [*****-****+*********]
1 16 ARG 31.434 0.706 11 20 [**********+******-**]
1 23 GLU 27.894 0.697 12 16 "[** ****-**+ *** ***]"
1 24 MET 19.132 0.648 1 4 "[+* . - *1 . 2]"
1 25 VAL 29.075 0.699 10 20 [-********+**********]
1 26 HIS 30.394 0.705 18 20 [***********-*****+**]
1 27 ARG 53.520 0.705 14 19 "[********-*** +******]"
1 28 CYS 46.340 0.684 15 20 [**************+*****]
1 29 GLU 61.421 0.716 1 20 [+*******************]
1 30 LYS 54.384 0.705 18 20 [************-****+**]
1 31 LYS 41.625 0.705 14 15 "[ **.***-* *+******]"
1 32 CYS 27.208 0.684 15 20 [**************+*****]
1 33 GLU 32.346 0.716 1 20 [+************-******]
1 34 GLU 23.991 0.705 19 10 "[*** . **** - .* +2]"
1 35 LYS 15.999 0.613 13 3 "[ . * + .- 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 7 GLU O 1 11 CYS H . . 1.700 2.178 2.090 2.211 0.511 19 5 "[ * .- 1 * . *+2]" 3
2 1 7 GLU C 1 11 CYS H . . 2.600 3.271 3.131 3.308 0.708 10 20 [*********+*-********] 3
3 1 7 GLU O 1 11 CYS N . . 2.600 3.091 3.006 3.140 0.540 19 6 "[- *.* * . *+2]" 3
4 1 8 LEU O 1 12 GLN H . . 1.700 1.948 1.878 2.021 0.321 11 0 "[ . 1 . 2]" 3
5 1 8 LEU C 1 12 GLN H . . 2.600 3.168 3.040 3.246 0.646 11 19 "[******-***+****** **]" 3
6 1 8 LEU O 1 12 GLN N . . 2.600 2.920 2.847 2.991 0.391 11 0 "[ . 1 . 2]" 3
7 1 9 GLU O 1 13 ASN H . . 1.700 2.069 1.801 2.195 0.495 19 0 "[ . 1 . 2]" 3
8 1 9 GLU C 1 13 ASN H . . 2.600 3.063 2.982 3.203 0.603 19 5 "[ .* 1*- . * +2]" 3
9 1 9 GLU O 1 13 ASN N . . 2.600 2.971 2.772 3.143 0.543 19 1 "[ . 1 . +2]" 3
10 1 10 GLU O 1 14 VAL H . . 1.700 2.143 1.956 2.204 0.504 15 6 "[ - . ** *+ *]" 3
11 1 10 GLU C 1 14 VAL H . . 2.600 3.210 3.110 3.270 0.670 17 20 [*****-**********+***] 3
12 1 10 GLU O 1 14 VAL N . . 2.600 3.041 2.878 3.107 0.507 10 1 "[ . + . 2]" 3
13 1 11 CYS O 1 15 CYS H . . 1.700 2.207 2.200 2.212 0.512 10 20 [*****-***+**********] 3
14 1 11 CYS C 1 15 CYS H . . 2.600 3.281 3.261 3.307 0.707 11 20 [-*********+*********] 3
15 1 11 CYS O 1 15 CYS N . . 2.600 3.120 3.094 3.143 0.543 5 19 "[** *+****-**********]" 3
16 1 12 GLN O 1 16 ARG H . . 1.700 2.116 2.055 2.136 0.436 11 0 "[ . 1 . 2]" 3
17 1 12 GLN C 1 16 ARG H . . 2.600 3.300 3.263 3.306 0.706 11 20 [**********+******-**] 3
18 1 12 GLN O 1 16 ARG N . . 2.600 3.055 2.997 3.073 0.473 5 0 "[ . 1 . 2]" 3
19 1 23 GLU O 1 27 ARG H . . 1.700 2.076 1.920 2.174 0.474 12 0 "[ . 1 . 2]" 3
20 1 23 GLU C 1 27 ARG H . . 2.600 3.191 3.034 3.297 0.697 12 16 "[** *******+ *** *-*]" 3
21 1 23 GLU O 1 27 ARG N . . 2.600 3.028 2.866 3.138 0.538 12 6 "[* . -1 + .* * *]" 3
22 1 24 MET O 1 28 CYS H . . 1.700 1.971 1.798 2.198 0.498 2 0 "[ . 1 . 2]" 3
23 1 24 MET C 1 28 CYS H . . 2.600 3.015 2.893 3.248 0.648 1 4 "[+* . - *1 . 2]" 3
24 1 24 MET O 1 28 CYS N . . 2.600 2.871 2.744 3.136 0.536 1 1 "[+ . 1 . 2]" 3
25 1 25 VAL O 1 29 GLU H . . 1.700 2.082 1.934 2.201 0.501 1 1 "[+ . 1 . 2]" 3
26 1 25 VAL C 1 29 GLU H . . 2.600 3.228 3.101 3.299 0.699 10 20 [*********+**-*******] 3
27 1 25 VAL O 1 29 GLU N . . 2.600 3.044 2.911 3.164 0.564 1 5 "[+* *. -* . 2]" 3
28 1 26 HIS O 1 30 LYS H . . 1.700 2.101 1.940 2.189 0.489 19 0 "[ . 1 . 2]" 3
29 1 26 HIS C 1 30 LYS H . . 2.600 3.261 3.154 3.305 0.705 18 20 [*-***************+**] 3
30 1 26 HIS O 1 30 LYS N . . 2.600 3.058 2.919 3.141 0.541 18 8 "[ * ** 1 -* .* + *]" 3
31 1 27 ARG O 1 31 LYS H . . 1.700 2.066 1.869 2.206 0.506 7 3 "[ * . + -1 . 2]" 3
32 1 27 ARG C 1 31 LYS H . . 2.600 3.168 3.014 3.305 0.705 14 14 "[ **.***** +*-****]" 3
33 1 27 ARG O 1 31 LYS N . . 2.600 2.947 2.742 3.107 0.507 10 1 "[ . + . 2]" 3
34 1 28 CYS O 1 32 CYS H . . 1.700 2.059 1.958 2.214 0.514 19 4 "[ *. * - +2]" 3
35 1 28 CYS C 1 32 CYS H . . 2.600 3.208 3.128 3.284 0.684 15 20 [*****-********+*****] 3
36 1 28 CYS O 1 32 CYS N . . 2.600 2.994 2.872 3.164 0.564 19 4 "[ *. - * +2]" 3
37 1 29 GLU O 1 33 GLU H . . 1.700 2.177 2.116 2.222 0.522 10 5 "[ *. + *- *2]" 3
38 1 29 GLU C 1 33 GLU H . . 2.600 3.293 3.213 3.316 0.716 1 20 [+*************-*****] 3
39 1 29 GLU O 1 33 GLU N . . 2.600 3.047 2.976 3.110 0.510 11 4 "[ * 1+ *-. 2]" 3
40 1 30 LYS O 1 34 GLU H . . 1.700 2.026 1.778 2.203 0.503 16 1 "[ . 1 .+ 2]" 3
41 1 30 LYS C 1 34 GLU H . . 2.600 3.135 2.870 3.305 0.705 19 10 "[*** . **** - .* +2]" 3
42 1 30 LYS O 1 34 GLU N . . 2.600 2.939 2.730 3.166 0.566 3 6 "[-*+ . ***1 . 2]" 3
43 1 31 LYS O 1 35 LYS H . . 1.700 1.857 1.785 2.061 0.361 13 0 "[ . 1 . 2]" 3
44 1 31 LYS C 1 35 LYS H . . 2.600 3.023 2.946 3.213 0.613 13 3 "[ . * + .- 2]" 3
45 1 31 LYS O 1 35 LYS N . . 2.600 2.821 2.747 3.039 0.439 13 0 "[ . 1 . 2]" 3
stop_
save_
Contact the webmaster for help, if required. Monday, June 3, 2024 11:14:52 AM GMT (wattos1)