NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
586724 |
2mxv   |
25433 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mxv
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 378
_Distance_constraint_stats_list.Viol_count 1261
_Distance_constraint_stats_list.Viol_total 6983.042
_Distance_constraint_stats_list.Viol_max 0.801
_Distance_constraint_stats_list.Viol_rms 0.1274
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0462
_Distance_constraint_stats_list.Viol_average_violations_only 0.2769
_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 7 ASN 4.000 0.587 14 2 "[ . - 1 +. 2]"
1 8 GLU 4.872 0.356 16 0 "[ . 1 . 2]"
1 9 ASP 43.937 0.789 19 17 "[ ********1***-** *+*]"
1 10 TRP 56.847 0.783 12 17 "[ * *.***-**+********]"
1 11 LEU 17.832 0.709 5 6 "[** + * * * 2]"
1 12 CYS 11.305 0.801 17 6 "[ . ** * * . + *2]"
1 13 ASN 25.681 0.801 17 10 "[ - ** * **.*+**2]"
1 14 LYS 8.485 0.604 16 6 "[ ** -1 *.+ * 2]"
1 15 CYS 11.010 0.517 5 1 "[ + 1 . 2]"
1 16 GLY 0.090 0.090 18 0 "[ . 1 . 2]"
1 17 VAL 5.896 0.596 14 2 "[ . 1- +. 2]"
1 18 GLN 16.710 0.600 12 12 "[** ** -1 +*** * **]"
1 19 ASN 37.648 0.717 3 14 "[ + ** *** -*******]"
1 20 PHE 34.177 0.714 8 19 "[***-***+***** ******]"
1 21 LYS 53.098 0.789 19 18 "[** -********* ****+*]"
1 22 ARG 27.142 0.734 11 9 "[* * .*** 1+* *.- 2]"
1 23 ARG 41.764 0.734 11 14 "[* .*** *+**** -***]"
1 24 GLU 6.454 0.421 2 0 "[ . 1 . 2]"
1 25 LYS 24.425 0.645 13 8 "[ * * * ** + - * 2]"
1 26 CYS 20.374 0.580 20 6 "[ * .** *1- . +]"
1 27 PHE 16.528 0.717 3 6 "[ + .* **1- *. 2]"
1 28 LYS 21.180 0.596 14 3 "[ . -1* +. 2]"
1 29 CYS 13.204 0.500 9 1 "[ . +1 . 2]"
1 30 GLY 4.318 0.645 13 4 "[ - . * 1 + . * 2]"
1 31 VAL 13.443 0.515 4 2 "[ +. -1 . 2]"
1 32 PRO 13.212 0.580 20 4 "[ * .- * . +]"
1 33 LYS 22.437 0.633 5 9 "[** +* * ** * - 2]"
1 34 SER 6.090 0.561 10 1 "[ . + . 2]"
1 35 GLU 8.028 0.542 13 1 "[ . 1 + . 2]"
1 36 ALA 27.282 0.783 12 13 "[ ***. *-**+**** * 2]"
1 37 GLU 14.244 0.709 5 10 "[****+* *** * 2]"
1 38 GLN 2.120 0.666 16 1 "[ . 1 .+ 2]"
1 39 LYS 2.591 0.436 12 0 "[ . 1 . 2]"
1 40 LEU 2.455 0.458 19 0 "[ . 1 . 2]"
1 41 PRO 0.415 0.415 17 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 27 PHE H 1 27 PHE QD . . 3.550 2.087 1.832 2.526 . 0 0 "[ . 1 . 2]" 1
2 1 23 ARG QD 1 27 PHE H . . 4.810 4.354 3.005 5.327 0.517 11 1 "[ . 1+ . 2]" 1
3 1 27 PHE H 1 27 PHE QB . . 3.410 2.509 2.364 2.657 . 0 0 "[ . 1 . 2]" 1
4 1 27 PHE H 1 28 LYS HB3 . . 5.500 5.409 5.097 5.868 0.368 5 0 "[ . 1 . 2]" 1
5 1 17 VAL MG2 1 27 PHE H . . 5.500 3.519 2.904 4.441 . 0 0 "[ . 1 . 2]" 1
6 1 10 TRP HE1 1 21 LYS HA . . 4.760 3.667 2.406 4.451 . 0 0 "[ . 1 . 2]" 1
7 1 10 TRP HE1 1 23 ARG HB2 . . 3.930 3.245 1.764 4.323 0.393 9 0 "[ . 1 . 2]" 1
8 1 10 TRP HE1 1 33 LYS HB2 . . 4.550 3.292 2.678 4.158 . 0 0 "[ . 1 . 2]" 1
9 1 10 TRP HE1 1 19 ASN HB2 . . 4.790 4.431 3.009 5.319 0.529 20 1 "[ . 1 . +]" 1
10 1 12 CYS QB 1 13 ASN H . . 5.140 3.331 2.702 3.488 . 0 0 "[ . 1 . 2]" 1
11 1 13 ASN H 1 14 LYS HB2 . . 5.460 4.298 3.948 4.554 . 0 0 "[ . 1 . 2]" 1
12 1 10 TRP HZ3 1 13 ASN H . . 5.130 4.287 3.426 4.836 . 0 0 "[ . 1 . 2]" 1
13 1 13 ASN H 1 15 CYS H . . 4.100 4.428 4.019 4.617 0.517 5 1 "[ + 1 . 2]" 1
14 1 13 ASN H 1 13 ASN HD22 . . 5.500 3.779 3.061 4.451 . 0 0 "[ . 1 . 2]" 1
15 1 13 ASN H 1 14 LYS HA . . 5.500 4.845 4.569 5.072 . 0 0 "[ . 1 . 2]" 1
16 1 13 ASN H 1 13 ASN HB2 . . 3.490 3.698 3.621 3.784 0.294 9 0 "[ . 1 . 2]" 1
17 1 13 ASN H 1 36 ALA MB . . 5.060 3.371 2.820 3.961 . 0 0 "[ . 1 . 2]" 1
18 1 11 LEU H 1 12 CYS H . . 5.390 4.415 4.290 4.498 . 0 0 "[ . 1 . 2]" 1
19 1 12 CYS H 1 17 VAL H . . 5.340 3.225 2.504 3.990 . 0 0 "[ . 1 . 2]" 1
20 1 12 CYS H 1 16 GLY HA2 . . 5.500 3.537 3.118 4.709 . 0 0 "[ . 1 . 2]" 1
21 1 12 CYS H 1 12 CYS QB . . 3.340 2.287 2.241 2.432 . 0 0 "[ . 1 . 2]" 1
22 1 11 LEU HB3 1 12 CYS H . . 4.100 3.999 3.170 4.226 0.126 13 0 "[ . 1 . 2]" 1
23 1 11 LEU MD1 1 12 CYS H . . 4.220 2.558 2.100 3.392 . 0 0 "[ . 1 . 2]" 1
24 1 10 TRP HZ3 1 26 CYS H . . 5.460 4.272 3.915 4.776 . 0 0 "[ . 1 . 2]" 1
25 1 27 PHE H 1 28 LYS H . . 3.720 2.770 2.585 2.885 . 0 0 "[ . 1 . 2]" 1
26 1 27 PHE QB 1 28 LYS H . . 4.800 3.865 3.630 4.023 . 0 0 "[ . 1 . 2]" 1
27 1 17 VAL MG2 1 28 LYS H . . 4.460 4.152 3.675 4.725 0.265 11 0 "[ . 1 . 2]" 1
28 1 28 LYS H 1 29 CYS H . . 3.290 1.971 1.830 2.173 . 0 0 "[ . 1 . 2]" 1
29 1 27 PHE QD 1 28 LYS H . . 4.660 3.754 3.074 4.181 . 0 0 "[ . 1 . 2]" 1
30 1 26 CYS H 1 27 PHE H . . 5.250 4.623 4.553 4.670 . 0 0 "[ . 1 . 2]" 1
31 1 10 TRP HH2 1 26 CYS H . . 3.690 2.266 1.929 2.903 . 0 0 "[ . 1 . 2]" 1
32 1 25 LYS HA 1 26 CYS H . . 3.030 2.396 2.260 2.658 . 0 0 "[ . 1 . 2]" 1
33 1 26 CYS H 1 32 PRO HA . . 4.230 4.480 3.938 4.810 0.580 20 3 "[ * .- 1 . +]" 1
34 1 26 CYS H 1 26 CYS HB3 . . 3.310 3.476 2.425 3.611 0.301 20 0 "[ . 1 . 2]" 1
35 1 25 LYS QB 1 26 CYS H . . 3.460 2.531 2.082 2.778 . 0 0 "[ . 1 . 2]" 1
36 1 26 CYS H 1 30 GLY H . . 5.200 3.455 3.188 3.700 . 0 0 "[ . 1 . 2]" 1
37 1 26 CYS H 1 26 CYS HB2 . . 3.280 2.371 2.314 2.675 . 0 0 "[ . 1 . 2]" 1
38 1 26 CYS H 1 31 VAL HB . . 5.100 4.999 4.676 5.391 0.291 10 0 "[ . 1 . 2]" 1
39 1 39 LYS HA 1 40 LEU H . . 2.910 2.277 2.115 2.715 . 0 0 "[ . 1 . 2]" 1
40 1 40 LEU H 1 40 LEU HB2 . . 3.110 2.647 2.318 3.568 0.458 19 0 "[ . 1 . 2]" 1
41 1 39 LYS H 1 39 LYS HG3 . . 4.330 3.636 1.970 4.766 0.436 12 0 "[ . 1 . 2]" 1
42 1 38 GLN HA 1 39 LYS H . . 2.850 2.265 2.131 2.605 . 0 0 "[ . 1 . 2]" 1
43 1 39 LYS H 1 39 LYS HB2 . . 3.470 2.888 2.423 3.655 0.185 4 0 "[ . 1 . 2]" 1
44 1 33 LYS H 1 33 LYS QE . . 5.150 4.457 4.031 5.553 0.403 1 0 "[ . 1 . 2]" 1
45 1 33 LYS H 1 33 LYS HG3 . . 4.880 4.494 4.403 4.629 . 0 0 "[ . 1 . 2]" 1
46 1 10 TRP HH2 1 33 LYS H . . 5.500 4.846 4.179 5.760 0.260 3 0 "[ . 1 . 2]" 1
47 1 24 GLU HA 1 33 LYS H . . 4.630 3.907 3.440 4.253 . 0 0 "[ . 1 . 2]" 1
48 1 32 PRO HB2 1 33 LYS H . . 3.960 3.410 2.780 3.941 . 0 0 "[ . 1 . 2]" 1
49 1 32 PRO HB3 1 33 LYS H . . 4.220 3.658 3.359 3.897 . 0 0 "[ . 1 . 2]" 1
50 1 25 LYS QB 1 33 LYS H . . 4.680 5.062 4.653 5.313 0.633 5 6 "[ * + ** * - 2]" 1
51 1 33 LYS H 1 33 LYS HB3 . . 3.200 2.539 2.356 2.781 . 0 0 "[ . 1 . 2]" 1
52 1 33 LYS H 1 33 LYS HB2 . . 3.100 2.485 2.338 2.619 . 0 0 "[ . 1 . 2]" 1
53 1 25 LYS QG 1 33 LYS H . . 5.220 3.789 3.427 4.257 . 0 0 "[ . 1 . 2]" 1
54 1 26 CYS HB3 1 31 VAL H . . 4.640 3.723 1.971 4.654 0.014 10 0 "[ . 1 . 2]" 1
55 1 29 CYS H 1 31 VAL H . . 4.860 4.539 4.224 5.273 0.413 3 0 "[ . 1 . 2]" 1
56 1 26 CYS H 1 31 VAL H . . 4.860 2.798 1.971 3.587 . 0 0 "[ . 1 . 2]" 1
57 1 30 GLY H 1 31 VAL H . . 4.140 2.642 1.961 2.969 . 0 0 "[ . 1 . 2]" 1
58 1 19 ASN H 1 27 PHE QD . . 5.500 5.467 4.787 6.128 0.628 14 2 "[ - . 1 +. 2]" 1
59 1 9 ASP HB3 1 19 ASN H . . 4.680 4.275 3.077 5.195 0.515 6 1 "[ .+ 1 . 2]" 1
60 1 18 GLN HG2 1 19 ASN H . . 4.170 3.436 2.873 4.740 0.570 5 1 "[ + 1 . 2]" 1
61 1 18 GLN HB2 1 19 ASN H . . 4.900 4.424 4.257 4.576 . 0 0 "[ . 1 . 2]" 1
62 1 19 ASN H 1 19 ASN HB2 . . 4.030 3.285 2.388 3.770 . 0 0 "[ . 1 . 2]" 1
63 1 11 LEU MD2 1 19 ASN H . . 5.300 4.357 3.663 5.014 . 0 0 "[ . 1 . 2]" 1
64 1 19 ASN H 1 19 ASN HB3 . . 3.350 3.046 2.238 3.741 0.391 17 0 "[ . 1 . 2]" 1
65 1 11 LEU H 1 37 GLU QG . . 5.500 4.483 2.002 6.209 0.709 5 2 "[ - + 1 . 2]" 1
66 1 10 TRP HE3 1 11 LEU H . . 4.620 3.771 3.052 4.632 0.012 13 0 "[ . 1 . 2]" 1
67 1 10 TRP HB2 1 11 LEU H . . 3.600 2.837 2.239 3.498 . 0 0 "[ . 1 . 2]" 1
68 1 11 LEU H 1 11 LEU MD2 . . 5.230 3.926 2.494 4.226 . 0 0 "[ . 1 . 2]" 1
69 1 10 TRP H 1 11 LEU H . . 4.350 4.370 3.937 4.566 0.216 19 0 "[ . 1 . 2]" 1
70 1 25 LYS QB 1 31 VAL H . . 5.500 3.754 3.252 4.351 . 0 0 "[ . 1 . 2]" 1
71 1 11 LEU H 1 37 GLU HA . . 5.500 5.100 3.134 6.093 0.593 2 3 "[ + - * . 2]" 1
72 1 35 GLU H 1 36 ALA H . . 3.270 2.362 1.867 3.444 0.174 13 0 "[ . 1 . 2]" 1
73 1 33 LYS HA 1 36 ALA H . . 4.990 3.345 2.884 4.772 . 0 0 "[ . 1 . 2]" 1
74 1 31 VAL MG2 1 36 ALA H . . 4.400 3.819 3.038 4.867 0.467 13 0 "[ . 1 . 2]" 1
75 1 35 GLU HA 1 36 ALA H . . 3.200 3.304 2.449 3.478 0.278 5 0 "[ . 1 . 2]" 1
76 1 7 ASN H 1 7 ASN HB3 . . 3.530 3.272 2.447 4.117 0.587 14 2 "[ . - 1 +. 2]" 1
77 1 17 VAL HA 1 18 GLN H . . 2.910 2.330 2.162 2.596 . 0 0 "[ . 1 . 2]" 1
78 1 18 GLN H 1 18 GLN HB3 . . 3.070 2.516 2.312 2.747 . 0 0 "[ . 1 . 2]" 1
79 1 17 VAL H 1 17 VAL MG2 . . 3.860 2.174 2.015 2.378 . 0 0 "[ . 1 . 2]" 1
80 1 14 LYS H 1 16 GLY H . . 5.500 3.404 2.817 3.611 . 0 0 "[ . 1 . 2]" 1
81 1 12 CYS HA 1 14 LYS H . . 4.510 3.922 3.738 4.139 . 0 0 "[ . 1 . 2]" 1
82 1 14 LYS H 1 14 LYS HG3 . . 4.250 2.888 2.393 3.818 . 0 0 "[ . 1 . 2]" 1
83 1 13 ASN HB2 1 14 LYS H . . 5.420 4.037 3.869 4.417 . 0 0 "[ . 1 . 2]" 1
84 1 38 GLN H 1 38 GLN HB2 . . 3.170 2.796 2.480 3.836 0.666 16 1 "[ . 1 .+ 2]" 1
85 1 9 ASP H 1 21 LYS HB2 . . 3.230 3.159 1.944 3.677 0.447 2 0 "[ . 1 . 2]" 1
86 1 9 ASP H 1 21 LYS H . . 4.190 4.628 3.582 4.891 0.701 15 13 "[ * *** **1*** +* *-]" 1
87 1 9 ASP H 1 9 ASP HB2 . . 3.020 3.001 2.452 3.572 0.552 20 3 "[ - . 1 * . +]" 1
88 1 8 GLU HB3 1 9 ASP H . . 3.580 3.389 2.698 3.914 0.334 1 0 "[ . 1 . 2]" 1
89 1 20 PHE H 1 21 LYS H . . 4.740 3.405 2.429 4.701 . 0 0 "[ . 1 . 2]" 1
90 1 20 PHE QD 1 21 LYS H . . 4.160 4.387 2.383 4.863 0.703 13 15 "[** -* ******+ ** **]" 1
91 1 21 LYS H 1 22 ARG H . . 4.110 3.377 2.501 3.959 . 0 0 "[ . 1 . 2]" 1
92 1 20 PHE HB3 1 21 LYS H . . 4.050 4.110 2.899 4.380 0.330 4 0 "[ . 1 . 2]" 1
93 1 20 PHE HB2 1 21 LYS H . . 4.340 4.519 3.992 4.703 0.363 5 0 "[ . 1 . 2]" 1
94 1 21 LYS H 1 21 LYS QG . . 3.720 3.651 2.745 4.076 0.356 13 0 "[ . 1 . 2]" 1
95 1 9 ASP H 1 21 LYS QE . . 5.500 4.751 2.385 6.226 0.726 5 2 "[ - + 1 . 2]" 1
96 1 23 ARG QD 1 24 GLU H . . 5.500 4.660 3.599 5.630 0.130 10 0 "[ . 1 . 2]" 1
97 1 23 ARG H 1 24 GLU H . . 5.450 4.332 3.845 4.578 . 0 0 "[ . 1 . 2]" 1
98 1 23 ARG HA 1 24 GLU H . . 3.200 2.171 2.120 2.243 . 0 0 "[ . 1 . 2]" 1
99 1 24 GLU H 1 24 GLU HB2 . . 3.860 2.547 2.279 2.701 . 0 0 "[ . 1 . 2]" 1
100 1 24 GLU H 1 24 GLU HB3 . . 3.730 2.861 2.381 3.675 . 0 0 "[ . 1 . 2]" 1
101 1 33 LYS HB2 1 35 GLU H . . 5.500 5.733 5.500 6.042 0.542 13 1 "[ . 1 + . 2]" 1
102 1 8 GLU H 1 9 ASP H . . 3.360 2.298 1.876 2.758 . 0 0 "[ . 1 . 2]" 1
103 1 7 ASN HB3 1 8 GLU H . . 4.420 3.927 2.180 4.620 0.200 18 0 "[ . 1 . 2]" 1
104 1 8 GLU H 1 8 GLU HB3 . . 3.750 2.621 2.388 3.007 . 0 0 "[ . 1 . 2]" 1
105 1 8 GLU H 1 8 GLU HB2 . . 3.650 2.692 2.371 3.160 . 0 0 "[ . 1 . 2]" 1
106 1 14 LYS H 1 15 CYS H . . 3.150 2.831 2.560 2.992 . 0 0 "[ . 1 . 2]" 1
107 1 12 CYS QB 1 15 CYS H . . 3.050 3.242 2.805 3.366 0.316 10 0 "[ . 1 . 2]" 1
108 1 15 CYS H 1 15 CYS HB2 . . 3.660 3.619 3.588 3.655 . 0 0 "[ . 1 . 2]" 1
109 1 14 LYS HB2 1 15 CYS H . . 3.160 2.262 2.122 2.599 . 0 0 "[ . 1 . 2]" 1
110 1 14 LYS HG3 1 15 CYS H . . 5.120 4.420 4.003 4.806 . 0 0 "[ . 1 . 2]" 1
111 1 15 CYS H 1 31 VAL MG1 . . 5.500 3.713 3.245 4.148 . 0 0 "[ . 1 . 2]" 1
112 1 20 PHE H 1 23 ARG H . . 5.430 4.099 3.151 5.548 0.118 20 0 "[ . 1 . 2]" 1
113 1 22 ARG H 1 23 ARG H . . 3.670 2.598 1.751 3.647 . 0 0 "[ . 1 . 2]" 1
114 1 20 PHE HB3 1 23 ARG H . . 5.000 3.900 2.939 5.622 0.622 20 1 "[ . 1 . +]" 1
115 1 23 ARG H 1 23 ARG HB2 . . 3.080 2.495 2.284 2.682 . 0 0 "[ . 1 . 2]" 1
116 1 23 ARG H 1 23 ARG HG3 . . 4.840 3.560 2.183 4.379 . 0 0 "[ . 1 . 2]" 1
117 1 22 ARG HG2 1 23 ARG H . . 4.740 4.850 4.215 5.364 0.624 1 1 "[+ . 1 . 2]" 1
118 1 10 TRP HE1 1 23 ARG H . . 4.230 3.806 2.688 4.747 0.517 12 1 "[ . 1 + . 2]" 1
119 1 23 ARG H 1 23 ARG QD . . 5.260 3.563 2.186 4.978 . 0 0 "[ . 1 . 2]" 1
120 1 15 CYS H 1 16 GLY HA2 . . 5.040 4.653 4.473 4.825 . 0 0 "[ . 1 . 2]" 1
121 1 29 CYS H 1 30 GLY HA2 . . 5.500 4.659 4.441 4.894 . 0 0 "[ . 1 . 2]" 1
122 1 29 CYS H 1 30 GLY H . . 3.840 2.499 2.200 3.093 . 0 0 "[ . 1 . 2]" 1
123 1 28 LYS HB2 1 29 CYS H . . 4.760 3.723 3.262 3.904 . 0 0 "[ . 1 . 2]" 1
124 1 20 PHE H 1 20 PHE QD . . 4.300 4.172 1.804 4.400 0.100 6 0 "[ . 1 . 2]" 1
125 1 20 PHE H 1 23 ARG QD . . 4.330 3.264 1.792 4.814 0.484 19 0 "[ . 1 . 2]" 1
126 1 20 PHE H 1 20 PHE HB2 . . 3.350 2.728 2.335 3.039 . 0 0 "[ . 1 . 2]" 1
127 1 20 PHE H 1 23 ARG HG3 . . 4.860 3.221 1.947 5.371 0.511 18 1 "[ . 1 . + 2]" 1
128 1 19 ASN HB2 1 20 PHE H . . 4.050 2.617 1.939 4.168 0.118 14 0 "[ . 1 . 2]" 1
129 1 19 ASN HB3 1 20 PHE H . . 5.070 3.220 1.864 4.075 . 0 0 "[ . 1 . 2]" 1
130 1 37 GLU H 1 37 GLU QG . . 3.660 2.768 1.878 4.073 0.413 15 0 "[ . 1 . 2]" 1
131 1 37 GLU H 1 37 GLU QB . . 2.960 2.670 2.079 3.376 0.416 12 0 "[ . 1 . 2]" 1
132 1 36 ALA MB 1 37 GLU H . . 3.970 2.230 1.848 2.679 . 0 0 "[ . 1 . 2]" 1
133 1 10 TRP H 1 19 ASN HB2 . . 5.380 4.975 3.419 5.948 0.568 19 1 "[ . 1 . +2]" 1
134 1 10 TRP H 1 21 LYS HA . . 5.100 3.535 2.584 4.341 . 0 0 "[ . 1 . 2]" 1
135 1 10 TRP H 1 18 GLN HA . . 4.910 4.917 3.986 5.505 0.595 17 6 "[ .* -1 * . + **]" 1
136 1 10 TRP H 1 19 ASN H . . 4.060 3.771 2.999 4.451 0.391 19 0 "[ . 1 . 2]" 1
137 1 9 ASP HA 1 10 TRP H . . 3.240 2.399 2.121 2.803 . 0 0 "[ . 1 . 2]" 1
138 1 9 ASP HB3 1 10 TRP H . . 3.550 3.063 1.889 3.779 0.229 8 0 "[ . 1 . 2]" 1
139 1 10 TRP H 1 19 ASN HB3 . . 4.880 4.958 4.199 5.535 0.655 6 5 "[ .+ 1 - * **]" 1
140 1 24 GLU H 1 25 LYS H . . 3.450 2.510 2.311 2.844 . 0 0 "[ . 1 . 2]" 1
141 1 24 GLU HB2 1 25 LYS H . . 3.540 3.561 2.501 3.961 0.421 2 0 "[ . 1 . 2]" 1
142 1 24 GLU HB3 1 25 LYS H . . 3.830 3.044 2.376 4.184 0.354 16 0 "[ . 1 . 2]" 1
143 1 25 LYS H 1 25 LYS QB . . 3.610 2.629 2.472 2.746 . 0 0 "[ . 1 . 2]" 1
144 1 25 LYS H 1 25 LYS QG . . 3.960 3.062 2.476 3.654 . 0 0 "[ . 1 . 2]" 1
145 1 22 ARG H 1 23 ARG HG3 . . 5.500 5.347 3.799 6.234 0.734 11 5 "[ . -* 1+* *. 2]" 1
146 1 9 ASP HA 1 22 ARG H . . 5.500 5.234 4.799 6.105 0.605 6 1 "[ .+ 1 . 2]" 1
147 1 22 ARG H 1 22 ARG HG2 . . 5.500 3.210 1.907 5.240 . 0 0 "[ . 1 . 2]" 1
148 1 33 LYS H 1 34 SER H . . 3.720 2.677 2.524 2.867 . 0 0 "[ . 1 . 2]" 1
149 1 32 PRO HB2 1 34 SER H . . 5.250 2.808 2.318 3.440 . 0 0 "[ . 1 . 2]" 1
150 1 32 PRO HB3 1 34 SER H . . 4.520 3.920 3.203 4.397 . 0 0 "[ . 1 . 2]" 1
151 1 33 LYS HB3 1 34 SER H . . 3.870 2.790 2.445 3.149 . 0 0 "[ . 1 . 2]" 1
152 1 33 LYS HG3 1 34 SER H . . 5.500 5.040 4.769 5.332 . 0 0 "[ . 1 . 2]" 1
153 1 7 ASN HB3 1 7 ASN HD22 . . 3.870 3.713 3.493 4.105 0.235 11 0 "[ . 1 . 2]" 1
154 1 13 ASN HD22 1 14 LYS HB2 . . 5.500 5.570 4.675 6.104 0.604 16 4 "[ - 1 *.+ * 2]" 1
155 1 13 ASN HD21 1 36 ALA MB . . 5.500 4.063 2.675 6.026 0.526 8 1 "[ . + 1 . 2]" 1
156 1 13 ASN HD21 1 36 ALA HA . . 4.910 3.128 1.765 5.319 0.409 19 0 "[ . 1 . 2]" 1
157 1 13 ASN HD22 1 36 ALA HA . . 4.810 3.400 2.049 5.012 0.202 7 0 "[ . 1 . 2]" 1
158 1 13 ASN HB2 1 13 ASN HD22 . . 3.740 3.792 3.502 4.081 0.341 15 0 "[ . 1 . 2]" 1
159 1 13 ASN HD22 1 14 LYS H . . 4.960 4.423 3.622 5.347 0.387 1 0 "[ . 1 . 2]" 1
160 1 12 CYS HA 1 13 ASN HD21 . . 5.500 5.126 3.350 6.301 0.801 17 6 "[ . ** * * . + -2]" 1
161 1 28 LYS H 1 30 GLY H . . 4.180 3.214 2.838 4.143 . 0 0 "[ . 1 . 2]" 1
162 1 18 GLN HA 1 18 GLN HE21 . . 5.500 4.430 2.943 5.275 . 0 0 "[ . 1 . 2]" 1
163 1 26 CYS HB3 1 30 GLY H . . 4.190 2.722 1.804 3.205 . 0 0 "[ . 1 . 2]" 1
164 1 25 LYS QB 1 30 GLY H . . 5.450 3.959 3.561 4.607 . 0 0 "[ . 1 . 2]" 1
165 1 30 GLY H 1 31 VAL MG1 . . 5.470 3.891 3.054 4.407 . 0 0 "[ . 1 . 2]" 1
166 1 26 CYS HB2 1 30 GLY H . . 3.470 2.189 1.729 3.694 0.224 14 0 "[ . 1 . 2]" 1
167 1 29 CYS QB 1 30 GLY H . . 5.020 2.698 1.976 3.011 . 0 0 "[ . 1 . 2]" 1
168 1 11 LEU MD2 1 18 GLN HE21 . . 5.370 4.984 1.875 5.947 0.577 1 3 "[+- . 1 * 2]" 1
169 1 18 GLN HB2 1 18 GLN HE22 . . 5.490 5.022 3.398 5.438 . 0 0 "[ . 1 . 2]" 1
170 1 15 CYS HB3 1 16 GLY H . . 5.500 4.058 3.759 4.299 . 0 0 "[ . 1 . 2]" 1
171 1 15 CYS H 1 16 GLY H . . 5.500 2.409 2.231 2.624 . 0 0 "[ . 1 . 2]" 1
172 1 25 LYS QB 1 30 GLY HA3 . . 4.330 3.558 3.226 4.113 . 0 0 "[ . 1 . 2]" 1
173 1 11 LEU MD1 1 16 GLY HA3 . . 4.970 3.434 2.908 4.918 . 0 0 "[ . 1 . 2]" 1
174 1 11 LEU MD1 1 16 GLY HA2 . . 4.270 2.599 2.018 4.360 0.090 18 0 "[ . 1 . 2]" 1
175 1 26 CYS H 1 30 GLY HA2 . . 5.500 3.181 2.367 3.819 . 0 0 "[ . 1 . 2]" 1
176 1 25 LYS QB 1 30 GLY HA2 . . 3.880 2.218 1.820 2.808 . 0 0 "[ . 1 . 2]" 1
177 1 11 LEU H 1 11 LEU HB3 . . 3.040 2.864 2.626 3.578 0.538 2 2 "[ + . 1 . - 2]" 1
178 1 11 LEU HB3 1 11 LEU MD1 . . 3.210 2.425 2.379 2.494 . 0 0 "[ . 1 . 2]" 1
179 1 20 PHE QD 1 23 ARG QD . . 4.780 4.431 2.896 5.461 0.681 6 4 "[ .+ 1 . - **]" 1
180 1 23 ARG HA 1 23 ARG QD . . 3.300 3.023 2.118 3.996 0.696 10 3 "[ . + * - 2]" 1
181 1 23 ARG HB2 1 23 ARG QD . . 3.380 2.978 2.341 3.479 0.099 6 0 "[ . 1 . 2]" 1
182 1 19 ASN HB3 1 21 LYS H . . 5.500 4.862 3.710 6.105 0.605 18 2 "[ . 1 . -+ 2]" 1
183 1 22 ARG HA 1 22 ARG HD2 . . 3.050 2.416 2.023 3.090 0.040 12 0 "[ . 1 . 2]" 1
184 1 22 ARG HB2 1 22 ARG HD2 . . 3.370 3.546 2.914 3.794 0.424 20 0 "[ . 1 . 2]" 1
185 1 22 ARG HB3 1 22 ARG HD2 . . 3.470 3.183 2.472 3.804 0.334 1 0 "[ . 1 . 2]" 1
186 1 22 ARG HD2 1 22 ARG HG2 . . 2.940 2.804 2.419 3.044 0.104 2 0 "[ . 1 . 2]" 1
187 1 19 ASN HB2 1 23 ARG QD . . 4.200 3.882 2.079 4.884 0.684 6 3 "[ .+ 1 * . - 2]" 1
188 1 19 ASN HB2 1 23 ARG HB2 . . 3.730 2.856 1.793 4.168 0.438 18 0 "[ . 1 . 2]" 1
189 1 19 ASN HB2 1 23 ARG HG2 . . 5.190 4.062 2.624 5.906 0.716 17 2 "[ . 1 - + 2]" 1
190 1 19 ASN HB3 1 27 PHE QD . . 4.870 3.875 2.677 5.430 0.560 9 1 "[ . +1 . 2]" 1
191 1 19 ASN HB3 1 23 ARG HB2 . . 4.770 3.299 1.864 4.430 . 0 0 "[ . 1 . 2]" 1
192 1 25 LYS QE 1 30 GLY HA2 . . 4.290 4.036 2.602 4.935 0.645 13 4 "[ - . * 1 + . * 2]" 1
193 1 33 LYS HA 1 33 LYS QE . . 5.500 4.437 3.780 4.880 . 0 0 "[ . 1 . 2]" 1
194 1 40 LEU HB2 1 41 PRO HD2 . . 5.500 4.028 2.377 4.659 . 0 0 "[ . 1 . 2]" 1
195 1 40 LEU H 1 40 LEU HB3 . . 3.970 3.571 2.367 4.154 0.184 12 0 "[ . 1 . 2]" 1
196 1 9 ASP HB3 1 18 GLN HG2 . . 4.210 3.758 2.506 4.810 0.600 12 1 "[ . 1 + . 2]" 1
197 1 9 ASP H 1 9 ASP HB3 . . 3.850 3.462 2.389 4.093 0.243 3 0 "[ . 1 . 2]" 1
198 1 9 ASP HB2 1 19 ASN H . . 5.350 4.870 2.847 5.930 0.580 16 4 "[ . *1 -.+ * 2]" 1
199 1 9 ASP HB2 1 10 TRP H . . 3.840 3.462 2.000 4.337 0.497 9 0 "[ . 1 . 2]" 1
200 1 9 ASP HB2 1 18 GLN HG2 . . 4.230 4.120 2.716 4.755 0.525 6 2 "[ .+ 1 -. 2]" 1
201 1 9 ASP HB2 1 21 LYS HB2 . . 4.540 4.670 3.070 5.329 0.789 19 6 "[ - * *1* .* +2]" 1
202 1 20 PHE H 1 20 PHE HB3 . . 3.560 2.646 2.416 3.606 0.046 3 0 "[ . 1 . 2]" 1
203 1 20 PHE HB3 1 23 ARG HG3 . . 4.330 3.717 2.205 4.827 0.497 9 0 "[ . 1 . 2]" 1
204 1 13 ASN H 1 13 ASN HB3 . . 4.200 3.011 2.809 3.497 . 0 0 "[ . 1 . 2]" 1
205 1 13 ASN HB3 1 13 ASN HD22 . . 4.050 3.648 3.482 4.078 0.028 9 0 "[ . 1 . 2]" 1
206 1 13 ASN HB3 1 36 ALA HA . . 4.540 3.502 2.385 4.686 0.146 3 0 "[ . 1 . 2]" 1
207 1 23 ARG QD 1 27 PHE QB . . 3.940 3.200 1.976 4.196 0.256 7 0 "[ . 1 . 2]" 1
208 1 8 GLU HA 1 8 GLU HG3 . . 3.960 3.265 2.666 3.722 . 0 0 "[ . 1 . 2]" 1
209 1 8 GLU HA 1 8 GLU HG2 . . 3.890 3.527 2.444 3.881 . 0 0 "[ . 1 . 2]" 1
210 1 35 GLU HA 1 35 GLU HG3 . . 4.020 2.965 2.512 3.724 . 0 0 "[ . 1 . 2]" 1
211 1 8 GLU H 1 8 GLU HG2 . . 5.500 4.666 4.369 5.007 . 0 0 "[ . 1 . 2]" 1
212 1 8 GLU HB2 1 8 GLU HG2 . . 2.670 2.497 2.420 3.026 0.356 16 0 "[ . 1 . 2]" 1
213 1 37 GLU HA 1 37 GLU QG . . 3.590 2.774 2.343 3.523 . 0 0 "[ . 1 . 2]" 1
214 1 18 GLN H 1 18 GLN HG2 . . 5.360 4.547 4.359 4.761 . 0 0 "[ . 1 . 2]" 1
215 1 18 GLN HB2 1 18 GLN HG2 . . 2.600 2.688 2.530 3.016 0.416 12 0 "[ . 1 . 2]" 1
216 1 17 VAL HB 1 18 GLN H . . 4.070 2.532 2.178 3.043 . 0 0 "[ . 1 . 2]" 1
217 1 38 GLN HA 1 38 GLN QG . . 3.270 2.725 2.438 3.417 0.147 2 0 "[ . 1 . 2]" 1
218 1 28 LYS H 1 28 LYS HB3 . . 3.700 3.447 3.206 3.680 . 0 0 "[ . 1 . 2]" 1
219 1 28 LYS HB3 1 29 CYS H . . 3.920 4.152 3.988 4.325 0.405 5 0 "[ . 1 . 2]" 1
220 1 39 LYS H 1 39 LYS HB3 . . 3.860 3.332 2.564 3.745 . 0 0 "[ . 1 . 2]" 1
221 1 24 GLU HA 1 33 LYS HB3 . . 4.590 3.689 3.036 4.178 . 0 0 "[ . 1 . 2]" 1
222 1 33 LYS HB2 1 33 LYS QE . . 5.130 3.400 3.081 4.311 . 0 0 "[ . 1 . 2]" 1
223 1 14 LYS H 1 14 LYS HB2 . . 3.360 2.505 2.366 2.661 . 0 0 "[ . 1 . 2]" 1
224 1 14 LYS HB2 1 31 VAL MG1 . . 3.850 3.226 2.297 3.734 . 0 0 "[ . 1 . 2]" 1
225 1 10 TRP HZ2 1 33 LYS HB2 . . 5.290 3.587 3.164 4.030 . 0 0 "[ . 1 . 2]" 1
226 1 24 GLU HA 1 33 LYS HB2 . . 4.570 3.236 2.648 3.879 . 0 0 "[ . 1 . 2]" 1
227 1 25 LYS QG 1 32 PRO HB2 . . 4.630 4.306 3.764 5.101 0.471 2 0 "[ . 1 . 2]" 1
228 1 21 LYS H 1 21 LYS HB2 . . 3.590 3.289 2.197 3.998 0.408 4 0 "[ . 1 . 2]" 1
229 1 21 LYS HB2 1 22 ARG H . . 5.430 3.867 3.293 4.558 . 0 0 "[ . 1 . 2]" 1
230 1 33 LYS HB2 1 36 ALA MB . . 5.500 4.351 3.893 5.246 . 0 0 "[ . 1 . 2]" 1
231 1 15 CYS H 1 15 CYS HB3 . . 4.170 2.731 2.568 2.886 . 0 0 "[ . 1 . 2]" 1
232 1 31 VAL H 1 31 VAL HB . . 3.320 2.786 2.594 2.985 . 0 0 "[ . 1 . 2]" 1
233 1 15 CYS HB3 1 17 VAL MG1 . . 4.500 3.663 3.477 4.058 . 0 0 "[ . 1 . 2]" 1
234 1 15 CYS HB2 1 17 VAL MG1 . . 4.310 2.368 2.129 2.725 . 0 0 "[ . 1 . 2]" 1
235 1 31 VAL HB 1 32 PRO HD2 . . 4.170 4.078 3.873 4.430 0.260 8 0 "[ . 1 . 2]" 1
236 1 29 CYS H 1 29 CYS QB . . 3.780 2.191 2.116 2.284 . 0 0 "[ . 1 . 2]" 1
237 1 28 LYS HG2 1 29 CYS QB . . 4.300 4.696 4.587 4.800 0.500 9 1 "[ . +1 . 2]" 1
238 1 10 TRP HB2 1 36 ALA HA . . 5.500 5.593 4.330 6.136 0.636 10 6 "[ -. +** * * 2]" 1
239 1 10 TRP HB3 1 11 LEU H . . 3.880 3.869 3.576 4.231 0.351 6 0 "[ . 1 . 2]" 1
240 1 10 TRP HB3 1 37 GLU QG . . 4.620 2.886 1.962 4.764 0.144 15 0 "[ . 1 . 2]" 1
241 1 12 CYS QB 1 16 GLY H . . 4.480 1.942 1.788 2.219 . 0 0 "[ . 1 . 2]" 1
242 1 12 CYS QB 1 17 VAL MG1 . . 4.190 3.712 3.530 3.814 . 0 0 "[ . 1 . 2]" 1
243 1 10 TRP HZ3 1 12 CYS QB . . 4.470 2.751 2.089 4.009 . 0 0 "[ . 1 . 2]" 1
244 1 8 GLU HB2 1 9 ASP H . . 4.910 4.198 3.858 4.478 . 0 0 "[ . 1 . 2]" 1
245 1 10 TRP HB2 1 37 GLU QG . . 4.290 3.069 2.016 4.211 . 0 0 "[ . 1 . 2]" 1
246 1 20 PHE H 1 23 ARG HB2 . . 4.250 3.393 2.362 4.254 0.004 17 0 "[ . 1 . 2]" 1
247 1 26 CYS HB2 1 31 VAL H . . 3.630 2.314 1.876 3.155 . 0 0 "[ . 1 . 2]" 1
248 1 26 CYS HB2 1 31 VAL MG1 . . 5.250 2.526 2.057 3.741 . 0 0 "[ . 1 . 2]" 1
249 1 26 CYS HB2 1 31 VAL HB . . 5.300 4.499 4.177 5.250 . 0 0 "[ . 1 . 2]" 1
250 1 35 GLU H 1 35 GLU HB3 . . 4.020 3.144 2.403 3.767 . 0 0 "[ . 1 . 2]" 1
251 1 31 VAL MG2 1 35 GLU HB3 . . 4.230 2.882 2.104 4.139 . 0 0 "[ . 1 . 2]" 1
252 1 33 LYS HG2 1 37 GLU QB . . 4.720 3.722 1.853 5.098 0.378 12 0 "[ . 1 . 2]" 1
253 1 33 LYS HG3 1 37 GLU QB . . 4.870 4.520 2.654 5.493 0.623 1 3 "[+ .- * 1 . 2]" 1
254 1 20 PHE QD 1 22 ARG HB3 . . 4.490 4.177 2.686 5.108 0.618 7 3 "[ - . + 1* . 2]" 1
255 1 18 GLN H 1 18 GLN HB2 . . 3.490 2.773 2.577 2.989 . 0 0 "[ . 1 . 2]" 1
256 1 38 GLN H 1 38 GLN HB3 . . 3.960 3.189 2.479 3.781 . 0 0 "[ . 1 . 2]" 1
257 1 18 GLN HB3 1 19 ASN H . . 5.500 4.325 4.118 4.441 . 0 0 "[ . 1 . 2]" 1
258 1 21 LYS HB2 1 21 LYS QD . . 3.300 2.465 2.334 2.701 . 0 0 "[ . 1 . 2]" 1
259 1 9 ASP HA 1 21 LYS QD . . 5.340 4.107 2.611 5.457 0.117 10 0 "[ . 1 . 2]" 1
260 1 23 ARG HB2 1 23 ARG HG3 . . 2.910 2.565 2.312 3.038 0.128 7 0 "[ . 1 . 2]" 1
261 1 23 ARG HA 1 23 ARG HG2 . . 4.220 3.122 2.510 3.749 . 0 0 "[ . 1 . 2]" 1
262 1 31 VAL HA 1 32 PRO HG3 . . 5.000 4.452 4.137 4.611 . 0 0 "[ . 1 . 2]" 1
263 1 40 LEU H 1 40 LEU HG . . 5.190 3.653 1.872 4.032 . 0 0 "[ . 1 . 2]" 1
264 1 11 LEU H 1 11 LEU HG . . 4.450 4.704 4.219 4.917 0.467 14 0 "[ . 1 . 2]" 1
265 1 27 PHE QB 1 28 LYS HG3 . . 4.560 4.518 4.170 4.944 0.384 10 0 "[ . 1 . 2]" 1
266 1 28 LYS HA 1 28 LYS HG2 . . 4.040 4.238 3.826 4.285 0.245 11 0 "[ . 1 . 2]" 1
267 1 28 LYS HA 1 28 LYS HG3 . . 4.100 3.707 3.675 3.754 . 0 0 "[ . 1 . 2]" 1
268 1 25 LYS HA 1 32 PRO HA . . 2.790 2.630 1.885 3.014 0.224 20 0 "[ . 1 . 2]" 1
269 1 11 LEU HA 1 11 LEU MD2 . . 3.920 2.154 1.955 2.870 . 0 0 "[ . 1 . 2]" 1
270 1 11 LEU MD2 1 18 GLN HA . . 4.130 2.694 1.938 3.573 . 0 0 "[ . 1 . 2]" 1
271 1 11 LEU HB3 1 11 LEU MD2 . . 3.520 3.251 3.237 3.267 . 0 0 "[ . 1 . 2]" 1
272 1 25 LYS QG 1 32 PRO HA . . 3.420 2.165 1.899 2.798 . 0 0 "[ . 1 . 2]" 1
273 1 32 PRO HA 1 33 LYS H . . 2.800 2.195 2.122 2.296 . 0 0 "[ . 1 . 2]" 1
274 1 25 LYS QB 1 32 PRO HA . . 3.770 3.778 3.478 4.184 0.414 2 0 "[ . 1 . 2]" 1
275 1 32 PRO HB3 1 34 SER HB2 . . 5.500 4.978 3.459 5.847 0.347 10 0 "[ . 1 . 2]" 1
276 1 34 SER H 1 34 SER HB2 . . 3.710 2.628 2.354 3.553 . 0 0 "[ . 1 . 2]" 1
277 1 34 SER H 1 34 SER HB3 . . 3.750 2.596 2.420 3.542 . 0 0 "[ . 1 . 2]" 1
278 1 32 PRO HB3 1 34 SER HB3 . . 4.800 4.322 3.199 5.361 0.561 10 1 "[ . + . 2]" 1
279 1 25 LYS QG 1 31 VAL HA . . 5.500 4.418 3.844 5.427 . 0 0 "[ . 1 . 2]" 1
280 1 14 LYS QE 1 31 VAL MG1 . . 4.250 3.715 2.430 4.765 0.515 4 2 "[ +. -1 . 2]" 1
281 1 31 VAL H 1 31 VAL MG1 . . 3.210 2.086 1.907 2.209 . 0 0 "[ . 1 . 2]" 1
282 1 31 VAL MG1 1 32 PRO HD2 . . 4.610 4.332 4.124 4.613 0.003 17 0 "[ . 1 . 2]" 1
283 1 14 LYS QG 1 31 VAL MG1 . . 4.060 3.524 2.582 4.354 0.294 7 0 "[ . 1 . 2]" 1
284 1 33 LYS HG2 1 34 SER H . . 4.940 4.092 3.655 4.565 . 0 0 "[ . 1 . 2]" 1
285 1 31 VAL HA 1 32 PRO HD3 . . 2.690 2.471 1.980 2.761 0.071 18 0 "[ . 1 . 2]" 1
286 1 31 VAL HA 1 31 VAL MG1 . . 3.040 3.270 3.253 3.289 0.249 8 0 "[ . 1 . 2]" 1
287 1 33 LYS H 1 33 LYS HG2 . . 5.180 4.481 4.416 4.539 . 0 0 "[ . 1 . 2]" 1
288 1 17 VAL H 1 17 VAL MG1 . . 4.630 2.466 2.183 2.795 . 0 0 "[ . 1 . 2]" 1
289 1 17 VAL MG1 1 28 LYS H . . 5.500 5.224 4.456 6.096 0.596 14 2 "[ . 1- +. 2]" 1
290 1 12 CYS HA 1 17 VAL MG2 . . 5.500 4.765 4.344 5.053 . 0 0 "[ . 1 . 2]" 1
291 1 12 CYS QB 1 17 VAL MG2 . . 4.780 2.513 2.191 2.953 . 0 0 "[ . 1 . 2]" 1
292 1 17 VAL MG2 1 27 PHE HZ . . 3.980 3.798 2.996 4.465 0.485 13 0 "[ . 1 . 2]" 1
293 1 17 VAL HA 1 17 VAL MG2 . . 3.440 3.264 3.250 3.272 . 0 0 "[ . 1 . 2]" 1
294 1 27 PHE HA 1 27 PHE QB . . 2.800 2.186 2.175 2.197 . 0 0 "[ . 1 . 2]" 1
295 1 10 TRP HZ3 1 12 CYS HA . . 3.590 2.628 2.161 3.357 . 0 0 "[ . 1 . 2]" 1
296 1 12 CYS HA 1 36 ALA MB . . 4.500 2.601 1.898 3.370 . 0 0 "[ . 1 . 2]" 1
297 1 31 VAL H 1 31 VAL MG2 . . 3.940 3.874 3.818 3.945 0.005 8 0 "[ . 1 . 2]" 1
298 1 31 VAL HA 1 31 VAL MG2 . . 3.390 2.409 2.332 2.499 . 0 0 "[ . 1 . 2]" 1
299 1 31 VAL MG2 1 32 PRO HG2 . . 3.980 3.576 2.983 4.437 0.457 7 0 "[ . 1 . 2]" 1
300 1 14 LYS QE 1 31 VAL MG2 . . 4.460 2.960 2.061 4.780 0.320 14 0 "[ . 1 . 2]" 1
301 1 12 CYS HA 1 13 ASN H . . 2.990 2.290 2.150 2.452 . 0 0 "[ . 1 . 2]" 1
302 1 12 CYS HA 1 15 CYS H . . 5.300 5.203 5.108 5.332 0.032 14 0 "[ . 1 . 2]" 1
303 1 26 CYS HA 1 27 PHE H . . 2.870 2.244 2.156 2.417 . 0 0 "[ . 1 . 2]" 1
304 1 26 CYS HA 1 27 PHE QD . . 3.970 3.670 3.291 4.350 0.380 13 0 "[ . 1 . 2]" 1
305 1 34 SER HA 1 34 SER HB3 . . 2.840 2.926 2.410 3.056 0.216 8 0 "[ . 1 . 2]" 1
306 1 33 LYS QE 1 34 SER HA . . 4.320 3.934 2.684 4.642 0.322 2 0 "[ . 1 . 2]" 1
307 1 25 LYS QB 1 26 CYS HA . . 5.500 4.469 4.287 4.604 . 0 0 "[ . 1 . 2]" 1
308 1 33 LYS HG2 1 34 SER HA . . 5.240 4.161 3.680 4.860 . 0 0 "[ . 1 . 2]" 1
309 1 21 LYS HA 1 21 LYS HB3 . . 2.780 2.716 2.340 3.045 0.265 17 0 "[ . 1 . 2]" 1
310 1 36 ALA H 1 36 ALA MB . . 3.300 2.389 2.250 2.895 . 0 0 "[ . 1 . 2]" 1
311 1 10 TRP HZ3 1 36 ALA MB . . 4.390 2.781 2.443 3.494 . 0 0 "[ . 1 . 2]" 1
312 1 10 TRP HB3 1 36 ALA MB . . 4.220 4.262 3.406 4.721 0.501 9 1 "[ . +1 . 2]" 1
313 1 36 ALA MB 1 37 GLU QG . . 3.970 3.471 2.725 4.587 0.617 3 4 "[ +*. -1 * 2]" 1
314 1 31 VAL MG2 1 36 ALA MB . . 3.610 2.935 2.422 3.518 . 0 0 "[ . 1 . 2]" 1
315 1 33 LYS HA 1 33 LYS HG3 . . 3.780 2.879 2.591 3.623 . 0 0 "[ . 1 . 2]" 1
316 1 33 LYS HA 1 36 ALA MB . . 4.280 2.287 1.794 3.126 . 0 0 "[ . 1 . 2]" 1
317 1 33 LYS HA 1 34 SER H . . 3.480 3.500 3.454 3.546 0.066 19 0 "[ . 1 . 2]" 1
318 1 10 TRP HZ3 1 33 LYS HA . . 5.000 4.278 3.393 5.245 0.245 3 0 "[ . 1 . 2]" 1
319 1 23 ARG HA 1 25 LYS H . . 4.700 3.653 3.332 4.059 . 0 0 "[ . 1 . 2]" 1
320 1 27 PHE QD 1 28 LYS HA . . 5.000 4.556 4.223 4.978 . 0 0 "[ . 1 . 2]" 1
321 1 28 LYS HA 1 28 LYS HB2 . . 3.000 2.546 2.486 2.652 . 0 0 "[ . 1 . 2]" 1
322 1 23 ARG HA 1 23 ARG HB2 . . 2.990 3.047 3.029 3.063 0.073 7 0 "[ . 1 . 2]" 1
323 1 24 GLU HA 1 24 GLU HB2 . . 2.900 2.664 2.405 3.063 0.163 6 0 "[ . 1 . 2]" 1
324 1 20 PHE HA 1 21 LYS H . . 2.800 2.704 2.299 3.106 0.306 1 0 "[ . 1 . 2]" 1
325 1 20 PHE HA 1 20 PHE QD . . 3.360 2.418 2.099 3.244 . 0 0 "[ . 1 . 2]" 1
326 1 37 GLU HA 1 38 GLN H . . 3.350 2.440 2.127 3.245 . 0 0 "[ . 1 . 2]" 1
327 1 22 ARG HA 1 22 ARG HB2 . . 2.950 2.880 2.401 3.059 0.109 19 0 "[ . 1 . 2]" 1
328 1 22 ARG HA 1 22 ARG HG2 . . 3.420 3.362 2.758 3.857 0.437 4 0 "[ . 1 . 2]" 1
329 1 8 GLU HA 1 9 ASP H . . 3.260 3.324 3.080 3.505 0.245 8 0 "[ . 1 . 2]" 1
330 1 39 LYS HA 1 39 LYS HG3 . . 3.900 3.160 2.543 3.846 . 0 0 "[ . 1 . 2]" 1
331 1 18 GLN HA 1 19 ASN H . . 2.840 2.192 2.138 2.245 . 0 0 "[ . 1 . 2]" 1
332 1 18 GLN HA 1 18 GLN HG2 . . 3.530 2.725 2.406 3.754 0.224 5 0 "[ . 1 . 2]" 1
333 1 17 VAL MG2 1 18 GLN HA . . 4.010 3.933 3.591 4.165 0.155 8 0 "[ . 1 . 2]" 1
334 1 9 ASP HA 1 21 LYS H . . 3.570 2.980 2.271 3.484 . 0 0 "[ . 1 . 2]" 1
335 1 10 TRP HA 1 36 ALA MB . . 4.700 5.043 4.358 5.483 0.783 12 11 "[ * *. ***-+**** 2]" 1
336 1 25 LYS HA 1 33 LYS H . . 3.120 3.331 2.697 3.555 0.435 4 0 "[ . 1 . 2]" 1
337 1 25 LYS HA 1 25 LYS QG . . 3.700 2.502 2.409 2.609 . 0 0 "[ . 1 . 2]" 1
338 1 10 TRP HA 1 11 LEU H . . 2.750 2.228 2.075 2.419 . 0 0 "[ . 1 . 2]" 1
339 1 10 TRP HA 1 10 TRP HB2 . . 2.930 2.532 2.440 2.591 . 0 0 "[ . 1 . 2]" 1
340 1 10 TRP HA 1 10 TRP HB3 . . 2.930 2.399 2.363 2.460 . 0 0 "[ . 1 . 2]" 1
341 1 11 LEU HA 1 12 CYS H . . 2.810 2.206 2.152 2.275 . 0 0 "[ . 1 . 2]" 1
342 1 11 LEU HA 1 11 LEU MD1 . . 3.580 2.727 2.017 3.136 . 0 0 "[ . 1 . 2]" 1
343 1 40 LEU HA 1 40 LEU QD . . 4.020 2.883 2.010 3.499 . 0 0 "[ . 1 . 2]" 1
344 1 31 VAL MG2 1 36 ALA HA . . 4.740 3.824 2.826 4.814 0.074 13 0 "[ . 1 . 2]" 1
345 1 19 ASN HA 1 20 PHE H . . 2.880 2.656 2.191 3.081 0.201 13 0 "[ . 1 . 2]" 1
346 1 19 ASN HA 1 23 ARG HG2 . . 5.110 5.105 3.757 5.711 0.601 10 3 "[ . + - * 2]" 1
347 1 19 ASN HA 1 27 PHE QD . . 4.840 3.380 2.420 4.973 0.133 3 0 "[ . 1 . 2]" 1
348 1 19 ASN HA 1 27 PHE H . . 4.670 4.829 4.255 5.387 0.717 3 3 "[ + .- * 1 . 2]" 1
349 1 31 VAL MG2 1 32 PRO HD3 . . 3.800 3.555 2.973 3.908 0.108 9 0 "[ . 1 . 2]" 1
350 1 31 VAL HA 1 32 PRO HD2 . . 2.970 2.262 1.928 2.820 . 0 0 "[ . 1 . 2]" 1
351 1 31 VAL MG2 1 32 PRO HD2 . . 3.420 2.325 2.145 2.528 . 0 0 "[ . 1 . 2]" 1
352 1 40 LEU QD 1 41 PRO HD3 . . 5.500 4.245 3.096 4.645 . 0 0 "[ . 1 . 2]" 1
353 1 40 LEU HA 1 41 PRO HD3 . . 3.240 2.218 1.920 2.676 . 0 0 "[ . 1 . 2]" 1
354 1 40 LEU HA 1 41 PRO HD2 . . 3.270 2.740 2.214 3.134 . 0 0 "[ . 1 . 2]" 1
355 1 40 LEU HB3 1 41 PRO HD2 . . 3.860 2.782 2.203 4.275 0.415 17 0 "[ . 1 . 2]" 1
356 1 27 PHE H 1 27 PHE QE . . 5.270 4.092 3.912 4.573 . 0 0 "[ . 1 . 2]" 1
357 1 17 VAL MG1 1 27 PHE QE . . 4.030 3.165 1.814 4.211 0.181 11 0 "[ . 1 . 2]" 1
358 1 20 PHE QD 1 22 ARG HG2 . . 5.060 4.218 2.425 5.774 0.714 8 2 "[ . + 1 .- 2]" 1
359 1 17 VAL MG1 1 27 PHE HZ . . 3.990 3.349 2.792 4.423 0.433 14 0 "[ . 1 . 2]" 1
360 1 10 TRP H 1 10 TRP HD1 . . 3.830 2.914 2.371 3.641 . 0 0 "[ . 1 . 2]" 1
361 1 9 ASP HA 1 10 TRP HD1 . . 4.160 3.490 3.048 4.080 . 0 0 "[ . 1 . 2]" 1
362 1 10 TRP HD1 1 21 LYS HA . . 3.150 2.948 1.707 3.855 0.705 10 3 "[ . -*+ . 2]" 1
363 1 10 TRP HB3 1 10 TRP HD1 . . 3.620 2.729 2.644 2.817 . 0 0 "[ . 1 . 2]" 1
364 1 10 TRP HH2 1 25 LYS HA . . 4.400 3.045 2.686 3.526 . 0 0 "[ . 1 . 2]" 1
365 1 10 TRP HH2 1 26 CYS HA . . 3.940 2.712 2.090 3.072 . 0 0 "[ . 1 . 2]" 1
366 1 10 TRP HH2 1 26 CYS HB3 . . 3.770 4.178 3.531 4.299 0.529 20 4 "[ . * *1- . +]" 1
367 1 10 TRP HH2 1 36 ALA MB . . 4.290 4.189 3.694 4.737 0.447 17 0 "[ . 1 . 2]" 1
368 1 10 TRP HH2 1 12 CYS HA . . 5.190 4.988 4.331 5.735 0.545 13 2 "[ . 1 + . - 2]" 1
369 1 10 TRP HE3 1 36 ALA MB . . 5.340 2.254 1.969 2.487 . 0 0 "[ . 1 . 2]" 1
370 1 10 TRP HE3 1 12 CYS HA . . 3.890 2.946 2.630 3.261 . 0 0 "[ . 1 . 2]" 1
371 1 10 TRP HB2 1 10 TRP HE3 . . 3.800 2.557 2.416 2.689 . 0 0 "[ . 1 . 2]" 1
372 1 10 TRP HE3 1 37 GLU QG . . 5.500 4.684 3.481 5.951 0.451 3 0 "[ . 1 . 2]" 1
373 1 10 TRP HZ2 1 25 LYS H . . 4.640 3.720 3.306 4.141 . 0 0 "[ . 1 . 2]" 1
374 1 10 TRP HZ2 1 25 LYS HA . . 4.650 3.202 2.736 3.672 . 0 0 "[ . 1 . 2]" 1
375 1 10 TRP HZ2 1 26 CYS HA . . 4.310 3.546 2.849 3.854 . 0 0 "[ . 1 . 2]" 1
376 1 10 TRP HZ2 1 23 ARG HB2 . . 3.730 3.196 2.201 4.139 0.409 4 0 "[ . 1 . 2]" 1
377 1 10 TRP HZ2 1 19 ASN HB2 . . 5.500 4.159 3.547 4.910 . 0 0 "[ . 1 . 2]" 1
378 1 10 TRP HZ2 1 33 LYS HA . . 5.120 4.402 3.950 4.933 . 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 13
_Distance_constraint_stats_list.Viol_count 40
_Distance_constraint_stats_list.Viol_total 400.929
_Distance_constraint_stats_list.Viol_max 1.156
_Distance_constraint_stats_list.Viol_rms 0.2452
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0771
_Distance_constraint_stats_list.Viol_average_violations_only 0.5012
_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 12 CYS 0.492 0.130 10 0 "[ . 1 . 2]"
1 15 CYS 20.017 1.156 13 20 [*********-**+*******]
1 26 CYS 0.029 0.025 3 0 "[ . 1 . 2]"
1 29 CYS 19.554 1.156 13 20 [*********-**+*******]
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 CYS QB 1 15 CYS HA . . 4.990 4.935 4.692 5.120 0.130 10 0 "[ . 1 . 2]" 2
2 1 12 CYS QB 1 15 CYS HB3 . . 4.990 4.645 4.293 4.898 . 0 0 "[ . 1 . 2]" 2
3 1 12 CYS QB 1 26 CYS HB3 . . 4.990 4.341 4.112 4.955 . 0 0 "[ . 1 . 2]" 2
4 1 15 CYS H 1 29 CYS H . . 4.990 5.905 5.743 6.146 1.156 13 20 [*********-**+*******] 2
5 1 15 CYS H 1 29 CYS QB . . 4.520 3.401 3.313 3.698 . 0 0 "[ . 1 . 2]" 2
6 1 15 CYS HA 1 29 CYS QB . . 4.930 4.269 4.077 4.452 . 0 0 "[ . 1 . 2]" 2
7 1 15 CYS HB3 1 29 CYS H . . 4.490 4.460 4.088 4.770 0.280 18 0 "[ . 1 . 2]" 2
8 1 15 CYS HB3 1 29 CYS HA . . 4.990 4.223 3.909 4.645 . 0 0 "[ . 1 . 2]" 2
9 1 15 CYS HB3 1 29 CYS QB . . 3.030 2.050 1.873 2.280 . 0 0 "[ . 1 . 2]" 2
10 1 26 CYS HA 1 29 CYS H . . 4.980 4.736 4.503 4.968 . 0 0 "[ . 1 . 2]" 2
11 1 26 CYS HB3 1 29 CYS H . . 3.310 2.408 2.065 3.027 . 0 0 "[ . 1 . 2]" 2
12 1 26 CYS HB3 1 29 CYS HA . . 4.950 4.771 4.471 4.975 0.025 3 0 "[ . 1 . 2]" 2
13 1 26 CYS HB3 1 29 CYS QB . . 4.950 2.516 2.340 2.818 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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