Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
574360 | 2m6a RC | 19124 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m6a
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 254
_Distance_constraint_stats_list.Viol_count 378
_Distance_constraint_stats_list.Viol_total 143.033
_Distance_constraint_stats_list.Viol_max 0.213
_Distance_constraint_stats_list.Viol_rms 0.0214
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0056
_Distance_constraint_stats_list.Viol_average_violations_only 0.0378
_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 ASP 0.027 0.026 9 0 "[ . 1]"
1 3 ASP 0.835 0.213 10 0 "[ . 1]"
1 4 ARG 0.000 0.000 . 0 "[ . 1]"
1 5 CYS 0.108 0.021 8 0 "[ . 1]"
1 6 GLU 0.019 0.009 3 0 "[ . 1]"
1 7 ARG 1.594 0.165 2 0 "[ . 1]"
1 8 MET 0.041 0.012 3 0 "[ . 1]"
1 9 CYS 0.090 0.013 1 0 "[ . 1]"
1 10 GLN 0.059 0.013 1 0 "[ . 1]"
1 11 ARG 0.054 0.051 9 0 "[ . 1]"
1 12 TYR 0.349 0.037 8 0 "[ . 1]"
1 15 ARG 4.426 0.148 3 0 "[ . 1]"
1 16 ARG 3.657 0.188 8 0 "[ . 1]"
1 17 GLU 2.331 0.188 8 0 "[ . 1]"
1 18 LYS 0.824 0.071 4 0 "[ . 1]"
1 19 LYS 0.596 0.078 7 0 "[ . 1]"
1 20 GLN 0.173 0.033 4 0 "[ . 1]"
1 21 CYS 0.395 0.057 1 0 "[ . 1]"
1 22 MET 1.958 0.111 1 0 "[ . 1]"
1 23 LYS 0.140 0.055 5 0 "[ . 1]"
1 24 GLY 0.000 0.000 . 0 "[ . 1]"
1 25 CYS 0.139 0.054 7 0 "[ . 1]"
1 26 ARG 0.617 0.054 7 0 "[ . 1]"
1 27 TYR 0.214 0.038 7 0 "[ . 1]"
1 28 GLY 0.000 0.000 . 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 2 ASP HA 1 2 ASP HB2 . . 2.650 2.587 2.409 2.676 0.026 9 0 "[ . 1]" 1
2 1 3 ASP H 1 3 ASP HB2 . . 3.580 3.091 2.103 3.793 0.213 10 0 "[ . 1]" 1
3 1 3 ASP H 1 3 ASP HB3 . . 3.540 3.225 2.834 3.671 0.131 10 0 "[ . 1]" 1
4 1 3 ASP HA 1 3 ASP HB2 . . 2.830 2.735 2.544 2.988 0.158 5 0 "[ . 1]" 1
5 1 3 ASP HA 1 3 ASP HB3 . . 3.020 2.496 2.299 2.861 . 0 0 "[ . 1]" 1
6 1 3 ASP HA 1 6 GLU QB . . 3.340 2.823 2.196 3.336 . 0 0 "[ . 1]" 1
7 1 3 ASP HB3 1 6 GLU QB . . 3.510 3.286 2.790 3.519 0.009 3 0 "[ . 1]" 1
8 1 4 ARG HA 1 5 CYS H . . 3.950 3.544 3.518 3.571 . 0 0 "[ . 1]" 1
9 1 4 ARG HA 1 8 MET H . . 4.870 4.408 4.052 4.847 . 0 0 "[ . 1]" 1
10 1 5 CYS H 1 5 CYS HB2 . . 3.050 2.183 2.176 2.195 . 0 0 "[ . 1]" 1
11 1 5 CYS H 1 5 CYS HB3 . . 3.480 3.490 3.483 3.501 0.021 8 0 "[ . 1]" 1
12 1 5 CYS HA 1 5 CYS HB2 . . 3.090 2.976 2.975 2.978 . 0 0 "[ . 1]" 1
13 1 5 CYS HA 1 5 CYS HB3 . . 2.780 2.674 2.670 2.675 . 0 0 "[ . 1]" 1
14 1 5 CYS HA 1 6 GLU H . . 3.870 3.537 3.505 3.565 . 0 0 "[ . 1]" 1
15 1 5 CYS HA 1 8 MET H . . 3.700 3.586 3.387 3.695 . 0 0 "[ . 1]" 1
16 1 5 CYS HA 1 8 MET QB . . 2.920 2.787 2.553 2.922 0.002 2 0 "[ . 1]" 1
17 1 5 CYS HA 1 9 CYS H . . 4.520 4.192 4.004 4.459 . 0 0 "[ . 1]" 1
18 1 5 CYS HB2 1 6 GLU H . . 3.500 2.803 2.607 2.971 . 0 0 "[ . 1]" 1
19 1 5 CYS HB3 1 6 GLU H . . 3.450 3.264 3.015 3.454 0.004 6 0 "[ . 1]" 1
20 1 6 GLU H 1 6 GLU QB . . 2.790 2.218 2.058 2.338 . 0 0 "[ . 1]" 1
21 1 6 GLU H 1 6 GLU QG . . 3.470 2.733 2.400 3.241 . 0 0 "[ . 1]" 1
22 1 6 GLU H 1 7 ARG H . . 3.040 2.850 2.791 2.953 . 0 0 "[ . 1]" 1
23 1 6 GLU HA 1 6 GLU QG . . 3.070 2.283 2.121 2.508 . 0 0 "[ . 1]" 1
24 1 6 GLU HA 1 7 ARG H . . 4.290 3.561 3.549 3.569 . 0 0 "[ . 1]" 1
25 1 6 GLU HA 1 9 CYS H . . 4.170 3.428 3.345 3.570 . 0 0 "[ . 1]" 1
26 1 6 GLU HA 1 9 CYS HB2 . . 3.500 2.612 2.358 2.936 . 0 0 "[ . 1]" 1
27 1 6 GLU QB 1 7 ARG H . . 3.350 2.459 2.311 2.611 . 0 0 "[ . 1]" 1
28 1 7 ARG H 1 7 ARG HB2 . . 3.140 2.064 2.061 2.078 . 0 0 "[ . 1]" 1
29 1 7 ARG H 1 7 ARG HB3 . . 3.520 3.287 3.267 3.360 . 0 0 "[ . 1]" 1
30 1 7 ARG H 1 7 ARG HG2 . . 3.590 3.615 3.602 3.622 0.032 2 0 "[ . 1]" 1
31 1 7 ARG H 1 7 ARG HG3 . . 4.080 4.006 3.666 4.114 0.034 9 0 "[ . 1]" 1
32 1 7 ARG HA 1 7 ARG HB2 . . 2.720 2.845 2.833 2.885 0.165 2 0 "[ . 1]" 1
33 1 7 ARG HA 1 7 ARG HB3 . . 2.960 2.854 2.810 2.866 . 0 0 "[ . 1]" 1
34 1 7 ARG HA 1 7 ARG HG2 . . 3.290 2.167 2.041 2.232 . 0 0 "[ . 1]" 1
35 1 7 ARG HA 1 8 MET H . . 4.170 3.554 3.523 3.563 . 0 0 "[ . 1]" 1
36 1 7 ARG HA 1 9 CYS H . . 4.650 4.202 3.974 4.444 . 0 0 "[ . 1]" 1
37 1 7 ARG HB2 1 8 MET H . . 3.500 3.082 2.925 3.259 . 0 0 "[ . 1]" 1
38 1 7 ARG HB3 1 7 ARG HD2 . . 3.910 2.538 2.202 2.786 . 0 0 "[ . 1]" 1
39 1 7 ARG HB3 1 8 MET H . . 3.600 2.759 2.647 2.976 . 0 0 "[ . 1]" 1
40 1 7 ARG HD3 1 7 ARG HG3 . . 3.110 2.540 2.438 2.645 . 0 0 "[ . 1]" 1
41 1 8 MET H 1 8 MET QB . . 2.680 2.389 2.220 2.502 . 0 0 "[ . 1]" 1
42 1 8 MET H 1 8 MET HG2 . . 4.200 2.830 2.186 3.498 . 0 0 "[ . 1]" 1
43 1 8 MET H 1 8 MET HG3 . . 3.910 2.862 2.614 3.220 . 0 0 "[ . 1]" 1
44 1 8 MET HA 1 8 MET QB . . 2.640 2.394 2.345 2.474 . 0 0 "[ . 1]" 1
45 1 8 MET HA 1 8 MET HG2 . . 3.530 2.438 2.183 2.704 . 0 0 "[ . 1]" 1
46 1 8 MET HA 1 8 MET HG3 . . 4.200 3.513 3.168 3.806 . 0 0 "[ . 1]" 1
47 1 8 MET HA 1 9 CYS H . . 4.270 3.487 3.446 3.542 . 0 0 "[ . 1]" 1
48 1 8 MET QB 1 8 MET HG2 . . 2.490 2.486 2.471 2.502 0.012 3 0 "[ . 1]" 1
49 1 8 MET QB 1 8 MET HG3 . . 2.400 2.171 2.129 2.207 . 0 0 "[ . 1]" 1
50 1 8 MET QB 1 9 CYS H . . 3.240 2.803 2.613 2.954 . 0 0 "[ . 1]" 1
51 1 8 MET HG2 1 9 CYS H . . 4.920 4.691 4.339 4.923 0.003 7 0 "[ . 1]" 1
52 1 8 MET HG3 1 9 CYS H . . 4.720 4.695 4.639 4.723 0.003 4 0 "[ . 1]" 1
53 1 9 CYS H 1 9 CYS HB2 . . 3.040 2.384 2.266 2.467 . 0 0 "[ . 1]" 1
54 1 9 CYS H 1 9 CYS HB3 . . 3.890 3.600 3.541 3.640 . 0 0 "[ . 1]" 1
55 1 9 CYS H 1 10 GLN H . . 3.080 2.574 2.517 2.615 . 0 0 "[ . 1]" 1
56 1 9 CYS HA 1 9 CYS HB3 . . 2.840 2.536 2.474 2.628 . 0 0 "[ . 1]" 1
57 1 9 CYS HA 1 10 GLN H . . 4.070 3.162 3.091 3.429 . 0 0 "[ . 1]" 1
58 1 9 CYS HA 1 11 ARG H . . 4.410 3.325 3.234 3.735 . 0 0 "[ . 1]" 1
59 1 9 CYS HA 1 12 TYR QD . . 2.970 2.820 1.996 2.978 0.008 8 0 "[ . 1]" 1
60 1 9 CYS HA 1 12 TYR QE . . 3.870 3.061 2.344 3.868 . 0 0 "[ . 1]" 1
61 1 9 CYS HB2 1 10 GLN H . . 3.860 3.745 3.098 3.873 0.013 1 0 "[ . 1]" 1
62 1 9 CYS HB3 1 12 TYR QD . . 3.200 2.323 1.999 3.054 . 0 0 "[ . 1]" 1
63 1 10 GLN H 1 10 GLN HA . . 2.940 2.790 2.779 2.815 . 0 0 "[ . 1]" 1
64 1 11 ARG H 1 11 ARG HB3 . . 3.290 2.542 2.368 2.612 . 0 0 "[ . 1]" 1
65 1 11 ARG H 1 11 ARG QD . . 4.570 3.582 3.064 4.066 . 0 0 "[ . 1]" 1
66 1 11 ARG H 1 11 ARG HG2 . . 3.200 2.130 1.951 2.470 . 0 0 "[ . 1]" 1
67 1 11 ARG H 1 11 ARG HG3 . . 3.950 3.510 2.988 3.846 . 0 0 "[ . 1]" 1
68 1 11 ARG H 1 12 TYR H . . 3.230 2.691 2.621 2.767 . 0 0 "[ . 1]" 1
69 1 11 ARG HA 1 11 ARG QB . . 2.650 2.180 2.176 2.181 . 0 0 "[ . 1]" 1
70 1 11 ARG HA 1 11 ARG HB3 . . 2.790 2.440 2.407 2.536 . 0 0 "[ . 1]" 1
71 1 11 ARG HA 1 12 TYR H . . 3.570 3.503 3.449 3.535 . 0 0 "[ . 1]" 1
72 1 11 ARG QB 1 11 ARG QD . . 2.530 2.219 2.000 2.396 . 0 0 "[ . 1]" 1
73 1 11 ARG HB2 1 12 TYR H . . 4.790 3.820 3.643 4.098 . 0 0 "[ . 1]" 1
74 1 11 ARG HB3 1 11 ARG QD . . 2.870 2.417 2.053 2.839 . 0 0 "[ . 1]" 1
75 1 11 ARG HB3 1 11 ARG HG2 . . 2.630 2.576 2.353 2.681 0.051 9 0 "[ . 1]" 1
76 1 11 ARG HB3 1 12 TYR H . . 4.570 3.995 3.922 4.115 . 0 0 "[ . 1]" 1
77 1 11 ARG HG2 1 12 TYR H . . 4.160 2.364 2.081 3.068 . 0 0 "[ . 1]" 1
78 1 11 ARG HG3 1 12 TYR H . . 4.220 2.739 2.242 3.324 . 0 0 "[ . 1]" 1
79 1 12 TYR H 1 12 TYR QB . . 3.000 2.575 2.438 2.624 . 0 0 "[ . 1]" 1
80 1 12 TYR HA 1 12 TYR QD . . 2.900 2.568 2.474 2.678 . 0 0 "[ . 1]" 1
81 1 12 TYR QB 1 12 TYR QD . . 2.610 2.142 2.138 2.149 . 0 0 "[ . 1]" 1
82 1 12 TYR QB 1 12 TYR QE . . 3.910 3.942 3.939 3.947 0.037 8 0 "[ . 1]" 1
83 1 12 TYR QB 1 18 LYS H . . 4.280 3.542 3.393 3.895 . 0 0 "[ . 1]" 1
84 1 12 TYR QD 1 17 GLU HB3 . . 3.260 2.548 2.086 3.191 . 0 0 "[ . 1]" 1
85 1 12 TYR QD 1 18 LYS HA . . 3.670 3.611 3.468 3.674 0.004 6 0 "[ . 1]" 1
86 1 12 TYR QD 1 18 LYS HB2 . . 5.500 5.165 4.727 5.318 . 0 0 "[ . 1]" 1
87 1 12 TYR QE 1 21 CYS HB2 . . 3.380 2.953 2.613 3.173 . 0 0 "[ . 1]" 1
88 1 15 ARG H 1 15 ARG HB2 . . 3.410 3.345 2.494 3.558 0.148 3 0 "[ . 1]" 1
89 1 15 ARG H 1 15 ARG HB3 . . 3.750 2.572 2.316 3.588 . 0 0 "[ . 1]" 1
90 1 15 ARG H 1 15 ARG HG2 . . 4.010 2.475 2.207 2.545 . 0 0 "[ . 1]" 1
91 1 15 ARG H 1 15 ARG HG3 . . 4.310 3.694 3.665 3.707 . 0 0 "[ . 1]" 1
92 1 15 ARG H 1 16 ARG H . . 3.460 2.723 2.711 2.738 . 0 0 "[ . 1]" 1
93 1 15 ARG HA 1 15 ARG HB3 . . 2.410 2.538 2.499 2.552 0.142 6 0 "[ . 1]" 1
94 1 15 ARG HA 1 15 ARG HG3 . . 3.600 3.677 3.667 3.714 0.114 2 0 "[ . 1]" 1
95 1 15 ARG HA 1 16 ARG H . . 4.000 3.467 3.458 3.477 . 0 0 "[ . 1]" 1
96 1 15 ARG HA 1 17 GLU H . . 4.980 5.013 5.002 5.038 0.058 8 0 "[ . 1]" 1
97 1 15 ARG HA 1 18 LYS H . . 3.740 3.521 3.504 3.534 . 0 0 "[ . 1]" 1
98 1 15 ARG HA 1 18 LYS HB2 . . 2.620 2.591 2.521 2.635 0.015 8 0 "[ . 1]" 1
99 1 15 ARG HA 1 18 LYS HB3 . . 2.690 2.595 2.451 2.691 0.001 10 0 "[ . 1]" 1
100 1 15 ARG HB2 1 15 ARG QD . . 3.800 2.654 2.300 3.495 . 0 0 "[ . 1]" 1
101 1 15 ARG HB2 1 15 ARG HG3 . . 2.400 2.447 2.445 2.449 0.049 3 0 "[ . 1]" 1
102 1 15 ARG HB3 1 15 ARG QD . . 3.350 2.664 2.353 3.005 . 0 0 "[ . 1]" 1
103 1 15 ARG HB3 1 16 ARG H . . 3.890 3.926 3.910 3.940 0.050 6 0 "[ . 1]" 1
104 1 15 ARG HG2 1 16 ARG H . . 4.470 2.986 2.589 4.474 0.004 5 0 "[ . 1]" 1
105 1 16 ARG H 1 16 ARG QB . . 2.670 2.571 2.140 2.621 . 0 0 "[ . 1]" 1
106 1 16 ARG H 1 16 ARG HG2 . . 3.540 3.021 2.958 3.545 0.005 8 0 "[ . 1]" 1
107 1 16 ARG H 1 16 ARG HG3 . . 4.500 2.066 1.939 3.194 . 0 0 "[ . 1]" 1
108 1 16 ARG H 1 17 GLU H . . 2.840 2.900 2.877 2.937 0.097 8 0 "[ . 1]" 1
109 1 16 ARG HA 1 16 ARG QB . . 2.470 2.316 2.294 2.501 0.031 8 0 "[ . 1]" 1
110 1 16 ARG HA 1 16 ARG HG2 . . 3.020 2.606 2.101 2.666 . 0 0 "[ . 1]" 1
111 1 16 ARG HA 1 16 ARG HG3 . . 3.250 3.321 3.264 3.332 0.082 3 0 "[ . 1]" 1
112 1 16 ARG HA 1 17 GLU H . . 3.920 3.571 3.570 3.572 . 0 0 "[ . 1]" 1
113 1 16 ARG HA 1 18 LYS H . . 4.700 4.072 3.990 4.191 . 0 0 "[ . 1]" 1
114 1 16 ARG HA 1 19 LYS H . . 3.780 3.774 3.684 3.803 0.023 8 0 "[ . 1]" 1
115 1 16 ARG QB 1 16 ARG QD . . 2.840 2.214 2.116 2.380 . 0 0 "[ . 1]" 1
116 1 16 ARG QB 1 17 GLU H . . 3.010 2.048 2.012 2.260 . 0 0 "[ . 1]" 1
117 1 16 ARG QB 1 18 LYS H . . 4.080 4.140 4.125 4.151 0.071 4 0 "[ . 1]" 1
118 1 16 ARG QD 1 16 ARG HG2 . . 2.600 2.311 2.166 2.445 . 0 0 "[ . 1]" 1
119 1 16 ARG QD 1 16 ARG HG3 . . 2.720 2.296 2.160 2.445 . 0 0 "[ . 1]" 1
120 1 16 ARG QD 1 17 GLU H . . 4.730 4.307 4.163 4.687 . 0 0 "[ . 1]" 1
121 1 16 ARG HG2 1 17 GLU H . . 4.500 4.627 4.618 4.688 0.188 8 0 "[ . 1]" 1
122 1 16 ARG HG3 1 17 GLU H . . 4.860 3.868 3.781 4.600 . 0 0 "[ . 1]" 1
123 1 17 GLU H 1 17 GLU HB2 . . 2.910 2.377 2.298 2.546 . 0 0 "[ . 1]" 1
124 1 17 GLU H 1 17 GLU HB3 . . 3.680 3.570 3.551 3.592 . 0 0 "[ . 1]" 1
125 1 17 GLU H 1 17 GLU QG . . 3.230 2.401 2.060 2.578 . 0 0 "[ . 1]" 1
126 1 17 GLU H 1 18 LYS H . . 2.870 2.642 2.616 2.666 . 0 0 "[ . 1]" 1
127 1 17 GLU HA 1 17 GLU HB3 . . 2.580 2.551 2.458 2.594 0.014 8 0 "[ . 1]" 1
128 1 17 GLU HA 1 17 GLU QG . . 3.530 2.524 2.235 2.858 . 0 0 "[ . 1]" 1
129 1 17 GLU HA 1 20 GLN H . . 3.760 3.768 3.733 3.793 0.033 4 0 "[ . 1]" 1
130 1 17 GLU HB2 1 17 GLU QG . . 2.400 2.232 2.149 2.396 . 0 0 "[ . 1]" 1
131 1 17 GLU HB3 1 17 GLU QG . . 2.760 2.383 2.287 2.438 . 0 0 "[ . 1]" 1
132 1 17 GLU QG 1 18 LYS H . . 4.630 4.319 4.140 4.393 . 0 0 "[ . 1]" 1
133 1 18 LYS H 1 18 LYS HA . . 3.100 2.822 2.815 2.824 . 0 0 "[ . 1]" 1
134 1 18 LYS H 1 18 LYS HB2 . . 2.860 2.313 2.286 2.333 . 0 0 "[ . 1]" 1
135 1 18 LYS H 1 18 LYS HB3 . . 3.060 2.758 2.735 2.789 . 0 0 "[ . 1]" 1
136 1 18 LYS H 1 18 LYS QE . . 3.800 3.783 3.738 3.804 0.004 8 0 "[ . 1]" 1
137 1 18 LYS H 1 18 LYS QG . . 4.200 4.000 3.956 4.057 . 0 0 "[ . 1]" 1
138 1 18 LYS H 1 19 LYS H . . 3.170 2.596 2.586 2.615 . 0 0 "[ . 1]" 1
139 1 18 LYS HA 1 18 LYS HB2 . . 2.580 2.584 2.573 2.597 0.017 8 0 "[ . 1]" 1
140 1 18 LYS HA 1 18 LYS QE . . 3.220 2.827 2.186 3.227 0.007 2 0 "[ . 1]" 1
141 1 18 LYS HA 1 18 LYS QG . . 2.760 2.338 2.196 2.660 . 0 0 "[ . 1]" 1
142 1 18 LYS HA 1 19 LYS H . . 3.970 3.479 3.450 3.513 . 0 0 "[ . 1]" 1
143 1 18 LYS HA 1 21 CYS H . . 3.670 3.349 3.312 3.377 . 0 0 "[ . 1]" 1
144 1 18 LYS HA 1 21 CYS HB3 . . 2.740 2.588 2.456 2.754 0.014 7 0 "[ . 1]" 1
145 1 18 LYS HA 1 22 MET H . . 4.170 4.139 4.023 4.182 0.012 2 0 "[ . 1]" 1
146 1 18 LYS HB2 1 18 LYS QE . . 2.780 2.191 1.978 2.583 . 0 0 "[ . 1]" 1
147 1 18 LYS HB2 1 18 LYS QG . . 2.560 2.478 2.395 2.513 . 0 0 "[ . 1]" 1
148 1 18 LYS HB2 1 19 LYS H . . 3.910 3.848 3.777 3.914 0.004 1 0 "[ . 1]" 1
149 1 18 LYS HB3 1 19 LYS H . . 3.320 2.903 2.734 3.035 . 0 0 "[ . 1]" 1
150 1 18 LYS QE 1 18 LYS QG . . 3.300 2.284 2.167 2.445 . 0 0 "[ . 1]" 1
151 1 18 LYS QG 1 21 CYS H . . 4.870 4.537 4.415 4.613 . 0 0 "[ . 1]" 1
152 1 18 LYS QG 1 21 CYS HB3 . . 3.010 2.956 2.813 3.025 0.015 4 0 "[ . 1]" 1
153 1 19 LYS H 1 19 LYS QB . . 2.970 2.441 2.330 2.583 . 0 0 "[ . 1]" 1
154 1 19 LYS H 1 19 LYS HG2 . . 3.950 2.349 2.128 2.687 . 0 0 "[ . 1]" 1
155 1 19 LYS H 1 20 GLN H . . 3.090 2.964 2.919 3.007 . 0 0 "[ . 1]" 1
156 1 19 LYS HA 1 19 LYS HG2 . . 2.900 2.773 2.453 2.901 0.001 10 0 "[ . 1]" 1
157 1 19 LYS HA 1 19 LYS HG3 . . 4.240 3.689 3.485 3.770 . 0 0 "[ . 1]" 1
158 1 19 LYS HA 1 20 GLN H . . 4.200 3.570 3.569 3.571 . 0 0 "[ . 1]" 1
159 1 19 LYS HA 1 22 MET H . . 3.600 3.533 3.511 3.570 . 0 0 "[ . 1]" 1
160 1 19 LYS HA 1 22 MET HB2 . . 2.960 2.964 2.941 2.972 0.012 8 0 "[ . 1]" 1
161 1 19 LYS HA 1 23 LYS H . . 5.450 4.238 4.107 4.384 . 0 0 "[ . 1]" 1
162 1 19 LYS QB 1 19 LYS HG2 . . 2.400 2.414 2.391 2.478 0.078 7 0 "[ . 1]" 1
163 1 19 LYS QB 1 19 LYS HG3 . . 2.690 2.169 2.158 2.212 . 0 0 "[ . 1]" 1
164 1 19 LYS QB 1 20 GLN H . . 3.290 2.216 2.133 2.266 . 0 0 "[ . 1]" 1
165 1 19 LYS QB 1 21 CYS H . . 4.360 4.384 4.361 4.417 0.057 1 0 "[ . 1]" 1
166 1 19 LYS QD 1 19 LYS HG3 . . 2.400 2.300 2.145 2.407 0.007 1 0 "[ . 1]" 1
167 1 19 LYS QD 1 20 GLN H . . 5.020 4.821 4.658 4.983 . 0 0 "[ . 1]" 1
168 1 19 LYS HG2 1 20 GLN H . . 4.560 4.389 4.240 4.589 0.029 9 0 "[ . 1]" 1
169 1 19 LYS HG3 1 20 GLN H . . 4.690 4.498 3.997 4.654 . 0 0 "[ . 1]" 1
170 1 20 GLN H 1 21 CYS H . . 2.910 2.747 2.744 2.750 . 0 0 "[ . 1]" 1
171 1 20 GLN HA 1 21 CYS H . . 3.880 3.515 3.513 3.518 . 0 0 "[ . 1]" 1
172 1 20 GLN HA 1 23 LYS H . . 3.610 3.587 3.538 3.613 0.003 7 0 "[ . 1]" 1
173 1 20 GLN HA 1 24 GLY H . . 5.200 4.203 4.069 4.353 . 0 0 "[ . 1]" 1
174 1 21 CYS H 1 21 CYS HB2 . . 3.170 2.548 2.306 2.681 . 0 0 "[ . 1]" 1
175 1 21 CYS H 1 21 CYS HB3 . . 2.860 2.523 2.391 2.780 . 0 0 "[ . 1]" 1
176 1 21 CYS H 1 22 MET H . . 3.040 2.675 2.648 2.707 . 0 0 "[ . 1]" 1
177 1 21 CYS H 1 22 MET HG2 . . 4.700 4.707 4.702 4.710 0.010 7 0 "[ . 1]" 1
178 1 21 CYS HA 1 22 MET H . . 4.670 3.548 3.536 3.558 . 0 0 "[ . 1]" 1
179 1 21 CYS HA 1 24 GLY H . . 4.310 3.564 3.353 3.713 . 0 0 "[ . 1]" 1
180 1 21 CYS HB2 1 22 MET H . . 3.900 3.824 3.626 3.914 0.014 8 0 "[ . 1]" 1
181 1 21 CYS HB3 1 22 MET H . . 3.180 2.534 2.439 2.592 . 0 0 "[ . 1]" 1
182 1 22 MET H 1 22 MET HB2 . . 2.900 2.403 2.383 2.426 . 0 0 "[ . 1]" 1
183 1 22 MET H 1 22 MET HB3 . . 3.470 3.578 3.575 3.581 0.111 1 0 "[ . 1]" 1
184 1 22 MET H 1 22 MET HG2 . . 3.020 2.414 2.348 2.475 . 0 0 "[ . 1]" 1
185 1 22 MET H 1 22 MET HG3 . . 3.390 3.396 3.390 3.401 0.011 8 0 "[ . 1]" 1
186 1 22 MET H 1 23 LYS H . . 3.070 2.718 2.689 2.743 . 0 0 "[ . 1]" 1
187 1 22 MET HA 1 22 MET HB3 . . 2.900 2.531 2.524 2.539 . 0 0 "[ . 1]" 1
188 1 22 MET HA 1 22 MET HG2 . . 3.270 2.648 2.617 2.674 . 0 0 "[ . 1]" 1
189 1 22 MET HA 1 22 MET HG3 . . 3.920 3.734 3.725 3.742 . 0 0 "[ . 1]" 1
190 1 22 MET HA 1 23 LYS H . . 4.170 3.544 3.504 3.558 . 0 0 "[ . 1]" 1
191 1 22 MET HA 1 24 GLY H . . 4.610 4.377 4.210 4.515 . 0 0 "[ . 1]" 1
192 1 22 MET HA 1 25 CYS H . . 3.790 3.378 3.316 3.448 . 0 0 "[ . 1]" 1
193 1 22 MET HA 1 25 CYS HB2 . . 3.650 3.518 3.316 3.652 0.002 8 0 "[ . 1]" 1
194 1 22 MET HA 1 25 CYS HB3 . . 3.080 2.860 2.556 3.080 0.000 8 0 "[ . 1]" 1
195 1 22 MET HB2 1 22 MET HG2 . . 2.610 2.629 2.618 2.640 0.030 3 0 "[ . 1]" 1
196 1 22 MET HB2 1 22 MET HG3 . . 2.750 2.269 2.262 2.275 . 0 0 "[ . 1]" 1
197 1 22 MET HB2 1 23 LYS H . . 3.380 2.576 2.476 2.818 . 0 0 "[ . 1]" 1
198 1 22 MET HB3 1 22 MET HG2 . . 2.930 2.972 2.968 2.976 0.046 1 0 "[ . 1]" 1
199 1 22 MET HB3 1 22 MET HG3 . . 2.730 2.622 2.612 2.634 . 0 0 "[ . 1]" 1
200 1 22 MET HB3 1 23 LYS H . . 3.970 3.484 3.369 3.716 . 0 0 "[ . 1]" 1
201 1 22 MET HG2 1 23 LYS H . . 4.980 4.467 4.443 4.504 . 0 0 "[ . 1]" 1
202 1 22 MET HG3 1 23 LYS H . . 5.210 4.761 4.680 4.952 . 0 0 "[ . 1]" 1
203 1 23 LYS H 1 23 LYS HA . . 3.140 2.801 2.771 2.851 . 0 0 "[ . 1]" 1
204 1 23 LYS H 1 23 LYS QB . . 2.630 2.235 2.058 2.404 . 0 0 "[ . 1]" 1
205 1 23 LYS H 1 23 LYS QD . . 4.400 4.275 4.133 4.407 0.007 8 0 "[ . 1]" 1
206 1 23 LYS H 1 23 LYS HG2 . . 4.000 2.902 2.669 3.337 . 0 0 "[ . 1]" 1
207 1 23 LYS H 1 23 LYS HG3 . . 4.190 3.547 2.509 4.126 . 0 0 "[ . 1]" 1
208 1 23 LYS H 1 24 GLY H . . 3.060 2.705 2.526 2.822 . 0 0 "[ . 1]" 1
209 1 23 LYS HA 1 23 LYS QB . . 2.550 2.466 2.396 2.536 . 0 0 "[ . 1]" 1
210 1 23 LYS HA 1 23 LYS QD . . 3.670 2.644 2.032 3.667 . 0 0 "[ . 1]" 1
211 1 23 LYS HA 1 23 LYS HG2 . . 3.340 2.543 2.272 2.870 . 0 0 "[ . 1]" 1
212 1 23 LYS HA 1 23 LYS HG3 . . 3.650 3.581 3.280 3.676 0.026 1 0 "[ . 1]" 1
213 1 23 LYS HA 1 24 GLY H . . 3.720 3.535 3.507 3.556 . 0 0 "[ . 1]" 1
214 1 23 LYS HA 1 26 ARG H . . 4.460 3.758 3.616 3.860 . 0 0 "[ . 1]" 1
215 1 23 LYS HA 1 27 TYR QD . . 5.500 5.312 4.956 5.501 0.001 4 0 "[ . 1]" 1
216 1 23 LYS QB 1 23 LYS HG3 . . 2.630 2.166 2.145 2.212 . 0 0 "[ . 1]" 1
217 1 23 LYS QB 1 24 GLY H . . 3.190 2.658 2.549 2.815 . 0 0 "[ . 1]" 1
218 1 23 LYS QD 1 23 LYS HG3 . . 2.400 2.295 2.146 2.455 0.055 5 0 "[ . 1]" 1
219 1 24 GLY H 1 24 GLY HA2 . . 2.900 2.862 2.846 2.885 . 0 0 "[ . 1]" 1
220 1 24 GLY HA2 1 25 CYS H . . 3.610 3.491 3.449 3.521 . 0 0 "[ . 1]" 1
221 1 24 GLY HA3 1 25 CYS H . . 4.000 2.957 2.884 3.048 . 0 0 "[ . 1]" 1
222 1 25 CYS H 1 25 CYS HB2 . . 2.960 2.484 2.396 2.529 . 0 0 "[ . 1]" 1
223 1 25 CYS H 1 25 CYS HB3 . . 3.020 2.688 2.623 2.785 . 0 0 "[ . 1]" 1
224 1 25 CYS H 1 26 ARG H . . 3.100 2.495 2.478 2.529 . 0 0 "[ . 1]" 1
225 1 25 CYS HA 1 25 CYS HB2 . . 2.960 2.569 2.531 2.621 . 0 0 "[ . 1]" 1
226 1 25 CYS HA 1 26 ARG H . . 3.250 3.261 3.251 3.304 0.054 7 0 "[ . 1]" 1
227 1 25 CYS HB2 1 26 ARG H . . 4.260 4.236 4.174 4.265 0.005 2 0 "[ . 1]" 1
228 1 25 CYS HB3 1 26 ARG H . . 3.580 3.564 3.456 3.586 0.006 3 0 "[ . 1]" 1
229 1 26 ARG H 1 26 ARG HB2 . . 3.600 2.127 2.108 2.152 . 0 0 "[ . 1]" 1
230 1 26 ARG H 1 26 ARG HB3 . . 3.210 3.227 3.204 3.247 0.037 7 0 "[ . 1]" 1
231 1 26 ARG H 1 26 ARG QD . . 4.890 4.703 4.654 4.776 . 0 0 "[ . 1]" 1
232 1 26 ARG H 1 26 ARG HG2 . . 4.150 4.006 3.883 4.150 0.000 1 0 "[ . 1]" 1
233 1 26 ARG H 1 26 ARG HG3 . . 3.960 3.965 3.913 3.981 0.021 9 0 "[ . 1]" 1
234 1 26 ARG H 1 27 TYR H . . 3.280 2.518 2.515 2.523 . 0 0 "[ . 1]" 1
235 1 26 ARG HA 1 26 ARG HB2 . . 3.000 2.850 2.839 2.861 . 0 0 "[ . 1]" 1
236 1 26 ARG HA 1 26 ARG HB3 . . 3.030 2.849 2.838 2.859 . 0 0 "[ . 1]" 1
237 1 26 ARG HA 1 26 ARG QD . . 3.640 3.470 3.232 3.656 0.016 3 0 "[ . 1]" 1
238 1 26 ARG HA 1 26 ARG HG2 . . 3.530 2.033 2.021 2.055 . 0 0 "[ . 1]" 1
239 1 26 ARG HA 1 26 ARG HG3 . . 3.700 3.258 3.096 3.362 . 0 0 "[ . 1]" 1
240 1 26 ARG HA 1 27 TYR H . . 3.250 3.260 3.223 3.288 0.038 7 0 "[ . 1]" 1
241 1 26 ARG HA 1 28 GLY H . . 5.000 4.340 3.603 4.896 . 0 0 "[ . 1]" 1
242 1 26 ARG HB2 1 26 ARG QD . . 3.140 3.029 2.889 3.175 0.035 9 0 "[ . 1]" 1
243 1 26 ARG HB2 1 27 TYR H . . 4.090 3.855 3.792 3.930 . 0 0 "[ . 1]" 1
244 1 26 ARG HB3 1 26 ARG QD . . 2.730 2.005 1.949 2.075 . 0 0 "[ . 1]" 1
245 1 26 ARG HB3 1 27 TYR H . . 3.970 3.791 3.756 3.837 . 0 0 "[ . 1]" 1
246 1 27 TYR H 1 27 TYR HA . . 2.890 2.895 2.872 2.903 0.013 2 0 "[ . 1]" 1
247 1 27 TYR H 1 27 TYR HB2 . . 3.190 2.419 2.272 2.895 . 0 0 "[ . 1]" 1
248 1 27 TYR H 1 27 TYR HB3 . . 3.940 3.635 3.549 3.921 . 0 0 "[ . 1]" 1
249 1 27 TYR H 1 28 GLY H . . 3.400 2.663 2.318 3.397 . 0 0 "[ . 1]" 1
250 1 27 TYR HA 1 27 TYR HB3 . . 2.870 2.567 2.483 2.597 . 0 0 "[ . 1]" 1
251 1 27 TYR HA 1 27 TYR QD . . 3.230 3.017 2.734 3.103 . 0 0 "[ . 1]" 1
252 1 27 TYR HA 1 28 GLY H . . 3.740 3.226 2.649 3.575 . 0 0 "[ . 1]" 1
253 1 27 TYR HB2 1 28 GLY H . . 4.700 3.228 2.299 4.411 . 0 0 "[ . 1]" 1
254 1 27 TYR HB3 1 28 GLY H . . 4.600 3.706 2.924 4.452 . 0 0 "[ . 1]" 1
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