NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
580031 |
2mbe   |
19397 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mbe
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 364
_Distance_constraint_stats_list.Viol_count 1018
_Distance_constraint_stats_list.Viol_total 2013.559
_Distance_constraint_stats_list.Viol_max 1.015
_Distance_constraint_stats_list.Viol_rms 0.1627
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0864
_Distance_constraint_stats_list.Viol_average_violations_only 0.2472
_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 1 LEU 13.323 1.015 5 8 [****+***]
1 2 CYS 3.178 0.300 8 0 "[ . ]"
1 3 VAL 2.428 0.388 7 0 "[ . ]"
1 4 HIS 14.308 0.745 4 5 "[- *+* *]"
1 5 VAL 5.189 0.584 3 3 "[ *+-. ]"
1 6 ARG 4.183 0.570 5 2 "[ - + ]"
1 7 SER 8.479 0.892 6 8 [*-***+**]
1 10 TRP 0.589 0.323 7 0 "[ . ]"
1 11 ASP 3.578 0.371 7 0 "[ . ]"
1 13 MET 7.812 0.647 8 3 "[ -* . +]"
1 14 THR 5.458 0.511 2 1 "[ + . ]"
1 16 ASP 6.739 0.451 1 0 "[ . ]"
1 17 ALA 1.677 0.356 3 0 "[ . ]"
1 20 TYR 3.463 0.446 6 0 "[ . ]"
1 21 ASP 2.564 0.446 6 0 "[ . ]"
1 23 VAL 3.500 0.405 4 0 "[ . ]"
1 25 LYS 10.245 0.590 4 4 "[ *+.* -]"
1 26 ILE 6.342 0.401 1 0 "[ . ]"
1 27 LYS 3.511 0.206 2 0 "[ . ]"
1 28 GLU 12.180 0.590 4 4 "[ *+.* -]"
1 29 HIS 9.309 0.694 6 3 "[ .+-*]"
1 30 VAL 20.610 0.818 8 8 [-******+]
1 32 SER 2.611 0.553 4 2 "[ +- ]"
1 33 LYS 28.668 0.818 8 8 [-******+]
1 34 THR 6.232 0.648 4 2 "[- +. ]"
1 35 LYS 7.892 0.553 4 3 "[ +-* ]"
1 36 VAL 3.966 0.508 6 1 "[ .+ ]"
1 38 VAL 5.574 0.651 3 3 "[ +*.- ]"
1 39 GLN 8.306 0.651 3 3 "[ +*.- ]"
1 40 ASP 16.852 0.934 7 8 [******+*]
1 41 GLN 12.638 0.816 1 7 "[+-**** *]"
1 42 VAL 20.493 0.922 4 8 [*-*+****]
1 43 LEU 13.386 0.665 4 4 "[ *+.*- ]"
1 44 LEU 10.869 0.802 8 4 "[ -.**+]"
1 45 LEU 11.826 0.635 7 2 "[ -. + ]"
1 48 LYS 5.568 0.635 7 1 "[ . + ]"
1 49 ILE 8.887 0.512 4 1 "[ +. ]"
1 50 LEU 10.920 0.802 8 4 "[ *-. *+]"
1 51 LYS 2.195 0.459 1 0 "[ . ]"
1 56 LEU 4.449 0.782 8 1 "[ . +]"
1 57 SER 5.629 0.782 8 1 "[ . +]"
1 59 TYR 1.352 0.202 8 0 "[ . ]"
1 61 ILE 8.594 0.573 8 2 "[ -. +]"
1 64 GLU 0.719 0.150 2 0 "[ . ]"
1 67 ILE 6.690 0.454 6 0 "[ . ]"
1 68 HIS 6.210 0.529 4 1 "[ +. ]"
1 69 LEU 16.482 0.745 4 5 "[***+* ]"
1 70 THR 3.885 0.428 3 0 "[ . ]"
1 71 LEU 6.739 0.892 6 7 "[* **-+**]"
1 72 LYS 6.653 0.469 4 0 "[ . ]"
1 73 VAL 11.752 0.934 7 8 [******+*]
1 74 VAL 9.604 0.922 4 8 [*-*+****]
1 75 LYS 6.086 0.790 5 3 "[ * +- ]"
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 1 LEU H1 1 1 LEU HA . . 2.800 2.396 2.376 2.420 . 0 0 "[ . ]" 1
2 1 1 LEU H1 1 1 LEU QB . . 2.800 3.524 3.372 3.573 0.773 3 8 [**+*-***] 1
3 1 1 LEU H1 1 1 LEU MD1 . . 5.000 4.854 4.833 4.881 . 0 0 "[ . ]" 1
4 1 1 LEU H1 1 1 LEU HG . . 2.800 3.651 3.589 3.815 1.015 5 8 [-***+***] 1
5 1 1 LEU HA 1 2 CYS H . . 2.800 2.886 2.759 2.936 0.136 1 0 "[ . ]" 1
6 1 1 LEU QB 1 2 CYS H . . 3.400 2.039 1.934 2.098 . 0 0 "[ . ]" 1
7 1 1 LEU MD1 1 2 CYS H . . 5.000 3.972 3.842 4.063 . 0 0 "[ . ]" 1
8 1 1 LEU MD2 1 2 CYS H . . 5.000 3.896 2.787 4.181 . 0 0 "[ . ]" 1
9 1 1 LEU H1 1 2 CYS H . . 5.000 4.450 4.425 4.472 . 0 0 "[ . ]" 1
10 1 2 CYS H 1 2 CYS HA . . 2.800 2.965 2.954 2.977 0.177 8 0 "[ . ]" 1
11 1 2 CYS HB2 1 3 VAL H . . 3.400 2.776 2.699 2.920 . 0 0 "[ . ]" 1
12 1 2 CYS H 1 3 VAL H . . 5.000 4.364 4.328 4.427 . 0 0 "[ . ]" 1
13 1 2 CYS HA 1 3 VAL H . . 2.800 2.228 2.179 2.318 . 0 0 "[ . ]" 1
14 1 3 VAL H 1 4 HIS H . . 5.000 4.393 4.348 4.475 . 0 0 "[ . ]" 1
15 1 4 HIS H 1 4 HIS HA . . 2.800 2.989 2.976 2.997 0.197 6 0 "[ . ]" 1
16 1 4 HIS H 1 4 HIS HB2 . . 3.400 2.603 2.501 2.682 . 0 0 "[ . ]" 1
17 1 4 HIS HA 1 5 VAL H . . 3.400 2.227 2.093 2.275 . 0 0 "[ . ]" 1
18 1 4 HIS HB3 1 5 VAL H . . 3.400 2.954 2.736 3.535 0.135 2 0 "[ . ]" 1
19 1 5 VAL H 1 5 VAL HA . . 2.800 2.978 2.970 2.990 0.190 7 0 "[ . ]" 1
20 1 5 VAL H 1 6 ARG HA . . 5.000 4.893 4.639 5.034 0.034 7 0 "[ . ]" 1
21 1 5 VAL HA 1 6 ARG H . . 3.400 2.077 2.032 2.154 . 0 0 "[ . ]" 1
22 1 5 VAL HB 1 6 ARG H . . 5.000 3.233 2.848 3.890 . 0 0 "[ . ]" 1
23 1 5 VAL MG1 1 6 ARG H . . 5.000 3.585 3.338 3.986 . 0 0 "[ . ]" 1
24 1 5 VAL H 1 6 ARG H . . 5.000 4.266 4.062 4.380 . 0 0 "[ . ]" 1
25 1 6 ARG H 1 6 ARG HD2 . . 5.000 4.529 4.255 4.803 . 0 0 "[ . ]" 1
26 1 6 ARG H 1 6 ARG HG2 . . 3.400 2.896 2.372 3.658 0.258 2 0 "[ . ]" 1
27 1 6 ARG HA 1 7 SER H . . 2.800 2.414 2.071 2.612 . 0 0 "[ . ]" 1
28 1 6 ARG HB2 1 7 SER H . . 3.400 3.276 2.551 3.554 0.154 5 0 "[ . ]" 1
29 1 6 ARG HD2 1 7 SER H . . 3.400 3.434 2.360 3.755 0.355 5 0 "[ . ]" 1
30 1 6 ARG HG2 1 7 SER H . . 5.000 4.893 4.449 5.570 0.570 5 2 "[ - + ]" 1
31 1 7 SER H 1 7 SER HA . . 2.800 2.350 2.187 2.812 0.012 5 0 "[ . ]" 1
32 1 7 SER H 1 7 SER HB2 . . 3.400 3.287 3.128 3.789 0.389 3 0 "[ . ]" 1
33 1 10 TRP H 1 10 TRP HE1 . . 5.000 4.913 4.140 5.323 0.323 7 0 "[ . ]" 1
34 1 10 TRP H 1 11 ASP H . . 3.400 2.201 2.000 2.471 . 0 0 "[ . ]" 1
35 1 11 ASP H 1 11 ASP HA . . 2.800 2.959 2.914 2.987 0.187 3 0 "[ . ]" 1
36 1 11 ASP H 1 11 ASP HB3 . . 2.800 2.830 2.751 2.929 0.129 2 0 "[ . ]" 1
37 1 11 ASP H 1 11 ASP HB2 . . 2.800 3.043 2.771 3.171 0.371 7 0 "[ . ]" 1
38 1 3 VAL H 1 13 MET HA . . 5.000 5.303 5.195 5.388 0.388 7 0 "[ . ]" 1
39 1 3 VAL H 1 13 MET HB3 . . 5.000 4.460 3.801 4.721 . 0 0 "[ . ]" 1
40 1 3 VAL H 1 13 MET H . . 5.000 4.728 4.475 4.853 . 0 0 "[ . ]" 1
41 1 4 HIS HA 1 13 MET H . . 3.400 3.818 3.689 4.047 0.647 8 2 "[ - . +]" 1
42 1 13 MET H 1 13 MET HA . . 2.800 2.969 2.935 3.012 0.212 1 0 "[ . ]" 1
43 1 13 MET H 1 13 MET HG2 . . 5.000 3.000 2.379 4.577 . 0 0 "[ . ]" 1
44 1 3 VAL H 1 14 THR HA . . 3.400 2.450 2.215 2.727 . 0 0 "[ . ]" 1
45 1 13 MET HA 1 14 THR H . . 2.800 2.377 2.270 2.470 . 0 0 "[ . ]" 1
46 1 13 MET HB3 1 14 THR H . . 3.400 2.710 2.305 3.911 0.511 2 1 "[ + . ]" 1
47 1 13 MET HG2 1 14 THR H . . 5.000 4.721 3.951 5.092 0.092 6 0 "[ . ]" 1
48 1 14 THR H 1 14 THR MG . . 3.400 2.625 2.383 3.700 0.300 2 0 "[ . ]" 1
49 1 14 THR HA 1 16 ASP H . . 5.000 5.337 5.161 5.451 0.451 1 0 "[ . ]" 1
50 1 14 THR MG 1 16 ASP H . . 3.400 3.622 3.405 3.734 0.334 4 0 "[ . ]" 1
51 1 16 ASP H 1 16 ASP HA . . 2.800 2.929 2.842 2.966 0.166 5 0 "[ . ]" 1
52 1 16 ASP H 1 16 ASP HB3 . . 3.400 3.309 3.076 3.533 0.133 2 0 "[ . ]" 1
53 1 16 ASP HA 1 17 ALA H . . 2.800 2.405 2.284 2.582 . 0 0 "[ . ]" 1
54 1 16 ASP HB3 1 17 ALA H . . 2.800 2.893 2.637 3.156 0.356 3 0 "[ . ]" 1
55 1 17 ALA H 1 17 ALA MB . . 3.400 2.584 2.213 2.711 . 0 0 "[ . ]" 1
56 1 21 ASP H 1 21 ASP HA . . 2.800 2.854 2.793 2.941 0.141 7 0 "[ . ]" 1
57 1 21 ASP H 1 21 ASP HB2 . . 3.400 2.782 2.301 3.027 . 0 0 "[ . ]" 1
58 1 17 ALA MB 1 20 TYR H . . 5.000 5.027 4.718 5.231 0.231 7 0 "[ . ]" 1
59 1 20 TYR HA 1 21 ASP H . . 5.000 3.431 3.176 3.548 . 0 0 "[ . ]" 1
60 1 20 TYR HB3 1 21 ASP H . . 3.400 2.619 1.984 3.846 0.446 6 0 "[ . ]" 1
61 1 20 TYR H 1 21 ASP H . . 2.800 2.860 2.227 3.241 0.441 8 0 "[ . ]" 1
62 1 20 TYR H 1 20 TYR HB3 . . 3.400 3.329 2.911 3.579 0.179 6 0 "[ . ]" 1
63 1 23 VAL H 1 23 VAL HA . . 2.800 2.884 2.867 2.904 0.104 4 0 "[ . ]" 1
64 1 23 VAL H 1 23 VAL HB . . 3.400 3.218 2.444 3.705 0.305 1 0 "[ . ]" 1
65 1 23 VAL H 1 23 VAL MG1 . . 3.400 2.599 2.258 3.805 0.405 4 0 "[ . ]" 1
66 1 23 VAL H 1 23 VAL MG2 . . 3.400 2.527 2.006 3.804 0.404 7 0 "[ . ]" 1
67 1 23 VAL HA 1 25 LYS H . . 5.000 3.762 3.680 3.883 . 0 0 "[ . ]" 1
68 1 25 LYS H 1 25 LYS HA . . 2.800 2.903 2.867 2.926 0.126 8 0 "[ . ]" 1
69 1 25 LYS H 1 25 LYS HB3 . . 3.400 3.213 2.745 3.514 0.114 5 0 "[ . ]" 1
70 1 25 LYS H 1 25 LYS HB2 . . 2.800 2.168 2.109 2.286 . 0 0 "[ . ]" 1
71 1 25 LYS H 1 25 LYS HG2 . . 5.000 4.319 3.440 4.637 . 0 0 "[ . ]" 1
72 1 23 VAL HA 1 26 ILE H . . 3.400 3.427 3.305 3.565 0.165 4 0 "[ . ]" 1
73 1 25 LYS HA 1 26 ILE H . . 3.400 3.598 3.567 3.650 0.250 6 0 "[ . ]" 1
74 1 25 LYS HB3 1 26 ILE H . . 5.000 2.772 2.418 3.084 . 0 0 "[ . ]" 1
75 1 25 LYS HB2 1 26 ILE H . . 5.000 3.158 2.708 3.613 . 0 0 "[ . ]" 1
76 1 25 LYS HG2 1 26 ILE H . . 5.000 4.836 4.581 5.078 0.078 8 0 "[ . ]" 1
77 1 25 LYS H 1 26 ILE H . . 2.800 2.699 2.633 2.806 0.006 5 0 "[ . ]" 1
78 1 26 ILE H 1 26 ILE HA . . 2.800 2.898 2.876 2.913 0.113 4 0 "[ . ]" 1
79 1 26 ILE H 1 26 ILE HG12 . . 5.000 4.484 4.416 4.569 . 0 0 "[ . ]" 1
80 1 25 LYS H 1 27 LYS H . . 5.000 3.881 3.727 4.006 . 0 0 "[ . ]" 1
81 1 26 ILE HA 1 27 LYS H . . 3.400 3.584 3.547 3.606 0.206 2 0 "[ . ]" 1
82 1 26 ILE HG12 1 27 LYS H . . 5.000 3.992 3.715 4.643 . 0 0 "[ . ]" 1
83 1 26 ILE H 1 27 LYS H . . 5.000 2.595 2.522 2.714 . 0 0 "[ . ]" 1
84 1 27 LYS H 1 27 LYS HA . . 2.800 2.865 2.845 2.886 0.086 8 0 "[ . ]" 1
85 1 27 LYS H 1 27 LYS HB3 . . 3.400 2.789 2.490 3.410 0.010 2 0 "[ . ]" 1
86 1 27 LYS H 1 27 LYS HB2 . . 3.400 2.339 2.181 2.472 . 0 0 "[ . ]" 1
87 1 25 LYS H 1 28 GLU HB2 . . 6.000 4.949 4.836 5.080 . 0 0 "[ . ]" 1
88 1 25 LYS HA 1 28 GLU H . . 5.000 3.554 3.439 3.685 . 0 0 "[ . ]" 1
89 1 25 LYS HB3 1 28 GLU H . . 5.000 5.467 5.289 5.590 0.590 4 3 "[ -+.* ]" 1
90 1 25 LYS H 1 28 GLU H . . 4.000 4.479 4.411 4.517 0.517 6 2 "[ .+ -]" 1
91 1 26 ILE HA 1 28 GLU H . . 5.000 4.408 4.283 4.492 . 0 0 "[ . ]" 1
92 1 26 ILE H 1 28 GLU H . . 6.000 4.107 3.949 4.224 . 0 0 "[ . ]" 1
93 1 27 LYS HA 1 28 GLU H . . 3.400 3.562 3.535 3.573 0.173 7 0 "[ . ]" 1
94 1 27 LYS HB3 1 28 GLU H . . 3.400 3.012 2.848 3.359 . 0 0 "[ . ]" 1
95 1 27 LYS H 1 28 GLU H . . 2.800 2.689 2.653 2.731 . 0 0 "[ . ]" 1
96 1 28 GLU H 1 28 GLU HA . . 2.800 2.887 2.856 2.905 0.105 8 0 "[ . ]" 1
97 1 28 GLU H 1 28 GLU HB2 . . 2.800 2.263 2.218 2.317 . 0 0 "[ . ]" 1
98 1 28 GLU H 1 28 GLU HG2 . . 5.000 3.082 2.917 3.260 . 0 0 "[ . ]" 1
99 1 26 ILE HA 1 29 HIS H . . 3.400 3.495 3.454 3.635 0.235 1 0 "[ . ]" 1
100 1 26 ILE HG12 1 29 HIS H . . 5.000 5.162 5.036 5.401 0.401 1 0 "[ . ]" 1
101 1 27 LYS HA 1 29 HIS H . . 5.000 4.023 3.836 4.235 . 0 0 "[ . ]" 1
102 1 28 GLU H 1 29 HIS HB3 . . 5.000 5.047 4.885 5.200 0.200 4 0 "[ . ]" 1
103 1 28 GLU HA 1 29 HIS H . . 3.400 3.567 3.546 3.586 0.186 6 0 "[ . ]" 1
104 1 28 GLU HB2 1 29 HIS H . . 3.400 3.081 2.977 3.200 . 0 0 "[ . ]" 1
105 1 28 GLU HG2 1 29 HIS H . . 5.000 4.949 4.846 5.049 0.049 7 0 "[ . ]" 1
106 1 28 GLU H 1 29 HIS H . . 2.800 2.655 2.603 2.706 . 0 0 "[ . ]" 1
107 1 29 HIS H 1 29 HIS HA . . 2.800 2.892 2.874 2.902 0.102 2 0 "[ . ]" 1
108 1 29 HIS H 1 29 HIS HB3 . . 2.800 2.601 2.494 2.732 . 0 0 "[ . ]" 1
109 1 29 HIS H 1 29 HIS HB2 . . 2.800 2.525 2.411 2.618 . 0 0 "[ . ]" 1
110 1 27 LYS HA 1 30 VAL H . . 3.400 3.386 3.238 3.509 0.109 5 0 "[ . ]" 1
111 1 29 HIS H 1 30 VAL HB . . 5.000 5.071 4.946 5.245 0.245 1 0 "[ . ]" 1
112 1 29 HIS H 1 30 VAL MG2 . . 5.000 3.857 3.776 4.008 . 0 0 "[ . ]" 1
113 1 29 HIS HA 1 30 VAL H . . 3.400 3.417 3.387 3.455 0.055 8 0 "[ . ]" 1
114 1 29 HIS HB3 1 30 VAL H . . 3.400 3.348 3.258 3.447 0.047 2 0 "[ . ]" 1
115 1 29 HIS HB2 1 30 VAL H . . 5.000 4.253 4.164 4.349 . 0 0 "[ . ]" 1
116 1 29 HIS H 1 30 VAL H . . 2.800 2.636 2.534 2.694 . 0 0 "[ . ]" 1
117 1 30 VAL H 1 30 VAL HA . . 2.800 2.964 2.956 2.975 0.175 1 0 "[ . ]" 1
118 1 30 VAL H 1 30 VAL HB . . 2.800 2.737 2.665 2.846 0.046 1 0 "[ . ]" 1
119 1 30 VAL H 1 33 LYS HA . . 6.000 6.545 6.442 6.659 0.659 7 5 "[- **. +*]" 1
120 1 30 VAL H 1 33 LYS HB3 . . 5.000 4.718 4.483 4.925 . 0 0 "[ . ]" 1
121 1 30 VAL HA 1 33 LYS H . . 5.000 3.682 3.605 3.777 . 0 0 "[ . ]" 1
122 1 30 VAL HB 1 33 LYS H . . 5.000 5.609 5.547 5.692 0.692 8 8 [**-****+] 1
123 1 30 VAL MG1 1 33 LYS H . . 5.000 4.736 4.613 4.889 . 0 0 "[ . ]" 1
124 1 30 VAL MG2 1 33 LYS H . . 5.000 5.480 5.438 5.519 0.519 8 3 "[-* . +]" 1
125 1 30 VAL H 1 33 LYS H . . 4.000 4.635 4.488 4.818 0.818 8 7 "[ ***-**+]" 1
126 1 33 LYS H 1 33 LYS HA . . 2.800 2.980 2.967 2.989 0.189 6 0 "[ . ]" 1
127 1 33 LYS H 1 33 LYS HB3 . . 3.400 3.506 3.382 3.599 0.199 5 0 "[ . ]" 1
128 1 33 LYS H 1 33 LYS HB2 . . 2.800 2.324 2.174 2.458 . 0 0 "[ . ]" 1
129 1 29 HIS HA 1 34 THR H . . 5.000 4.677 4.472 4.843 . 0 0 "[ . ]" 1
130 1 30 VAL H 1 34 THR H . . 5.000 4.501 4.285 4.612 . 0 0 "[ . ]" 1
131 1 33 LYS HA 1 34 THR H . . 3.400 3.576 3.516 3.630 0.230 7 0 "[ . ]" 1
132 1 33 LYS HB3 1 34 THR H . . 2.800 3.190 2.980 3.448 0.648 4 2 "[- +. ]" 1
133 1 33 LYS HB2 1 34 THR H . . 5.000 2.925 2.772 3.130 . 0 0 "[ . ]" 1
134 1 33 LYS H 1 34 THR H . . 2.800 2.280 2.208 2.375 . 0 0 "[ . ]" 1
135 1 34 THR H 1 34 THR HA . . 2.800 2.914 2.864 2.942 0.142 4 0 "[ . ]" 1
136 1 34 THR HA 1 35 LYS H . . 3.400 3.499 3.467 3.536 0.136 3 0 "[ . ]" 1
137 1 34 THR HB 1 35 LYS H . . 5.000 3.167 2.966 4.010 . 0 0 "[ . ]" 1
138 1 34 THR H 1 35 LYS H . . 3.400 2.437 2.323 2.666 . 0 0 "[ . ]" 1
139 1 35 LYS H 1 35 LYS HA . . 2.800 2.918 2.868 2.956 0.156 6 0 "[ . ]" 1
140 1 35 LYS H 1 35 LYS HB3 . . 3.400 3.495 3.406 3.557 0.157 4 0 "[ . ]" 1
141 1 35 LYS H 1 35 LYS HB2 . . 2.800 2.195 2.071 2.275 . 0 0 "[ . ]" 1
142 1 35 LYS H 1 35 LYS HD2 . . 5.000 3.448 2.441 4.138 . 0 0 "[ . ]" 1
143 1 35 LYS H 1 35 LYS HE2 . . 5.000 4.475 3.326 5.004 0.004 7 0 "[ . ]" 1
144 1 35 LYS H 1 35 LYS HG2 . . 5.000 4.173 3.898 4.390 . 0 0 "[ . ]" 1
145 1 35 LYS H 1 36 VAL MG1 . . 5.000 4.423 3.896 5.508 0.508 6 1 "[ .+ ]" 1
146 1 35 LYS HA 1 36 VAL H . . 3.400 3.617 3.577 3.649 0.249 3 0 "[ . ]" 1
147 1 35 LYS HB2 1 36 VAL H . . 2.800 2.806 2.635 2.940 0.140 8 0 "[ . ]" 1
148 1 35 LYS H 1 36 VAL H . . 2.800 2.650 2.542 2.795 . 0 0 "[ . ]" 1
149 1 36 VAL H 1 36 VAL HA . . 2.800 2.935 2.847 2.969 0.169 5 0 "[ . ]" 1
150 1 36 VAL H 1 36 VAL HB . . 2.800 2.534 2.193 2.826 0.026 7 0 "[ . ]" 1
151 1 39 GLN H 1 39 GLN HA . . 2.800 2.966 2.936 3.019 0.219 5 0 "[ . ]" 1
152 1 39 GLN HA 1 40 ASP H . . 3.400 3.559 3.514 3.601 0.201 7 0 "[ . ]" 1
153 1 39 GLN H 1 40 ASP H . . 3.400 2.576 2.247 2.877 . 0 0 "[ . ]" 1
154 1 40 ASP H 1 40 ASP HA . . 2.800 2.752 2.166 2.888 0.088 6 0 "[ . ]" 1
155 1 40 ASP H 1 40 ASP HB2 . . 3.400 3.099 2.983 3.209 . 0 0 "[ . ]" 1
156 1 39 GLN HA 1 41 GLN H . . 5.000 5.175 4.070 5.457 0.457 3 0 "[ . ]" 1
157 1 40 ASP H 1 41 GLN HB2 . . 5.000 4.825 4.582 5.816 0.816 1 1 "[+ . ]" 1
158 1 40 ASP HA 1 41 GLN H . . 3.400 3.556 3.517 3.587 0.187 2 0 "[ . ]" 1
159 1 40 ASP HB3 1 41 GLN H . . 2.800 2.864 2.773 2.910 0.110 6 0 "[ . ]" 1
160 1 40 ASP HB2 1 41 GLN H . . 3.400 3.135 2.805 3.845 0.445 1 0 "[ . ]" 1
161 1 40 ASP H 1 41 GLN H . . 3.400 2.167 1.873 3.414 0.014 1 0 "[ . ]" 1
162 1 41 GLN H 1 41 GLN HA . . 2.800 2.961 2.944 2.973 0.173 4 0 "[ . ]" 1
163 1 41 GLN H 1 41 GLN HB3 . . 3.400 2.994 2.840 3.428 0.028 1 0 "[ . ]" 1
164 1 41 GLN H 1 41 GLN HB2 . . 3.400 2.906 2.812 2.988 . 0 0 "[ . ]" 1
165 1 41 GLN H 1 41 GLN HG2 . . 5.000 4.722 4.610 4.897 . 0 0 "[ . ]" 1
166 1 41 GLN H 1 42 VAL MG2 . . 5.000 5.011 4.871 5.184 0.184 2 0 "[ . ]" 1
167 1 41 GLN HA 1 42 VAL H . . 2.800 2.185 2.142 2.220 . 0 0 "[ . ]" 1
168 1 41 GLN H 1 42 VAL H . . 3.400 3.950 3.753 4.081 0.681 8 7 "[*-**** +]" 1
169 1 42 VAL H 1 42 VAL HA . . 2.800 3.001 2.992 3.012 0.212 4 0 "[ . ]" 1
170 1 42 VAL H 1 42 VAL HB . . 3.400 3.779 3.730 3.804 0.404 5 0 "[ . ]" 1
171 1 42 VAL HA 1 43 LEU H . . 3.400 2.253 2.178 2.316 . 0 0 "[ . ]" 1
172 1 42 VAL HB 1 43 LEU H . . 3.400 2.841 2.710 2.960 . 0 0 "[ . ]" 1
173 1 42 VAL MG2 1 43 LEU H . . 3.400 3.803 3.676 3.898 0.498 4 0 "[ . ]" 1
174 1 42 VAL H 1 43 LEU H . . 5.000 4.509 4.447 4.583 . 0 0 "[ . ]" 1
175 1 43 LEU H 1 43 LEU HB2 . . 2.800 2.468 2.122 2.805 0.005 5 0 "[ . ]" 1
176 1 43 LEU H 1 43 LEU HG . . 5.000 4.316 3.944 4.578 . 0 0 "[ . ]" 1
177 1 43 LEU H 1 44 LEU QD . . 3.400 3.876 3.536 4.065 0.665 4 3 "[ +.*- ]" 1
178 1 43 LEU HA 1 44 LEU H . . 2.800 2.311 2.217 2.376 . 0 0 "[ . ]" 1
179 1 43 LEU HG 1 44 LEU H . . 3.400 3.188 2.144 3.656 0.256 7 0 "[ . ]" 1
180 1 44 LEU H 1 44 LEU HA . . 2.800 2.976 2.953 2.991 0.191 4 0 "[ . ]" 1
181 1 44 LEU H 1 44 LEU HB2 . . 3.400 2.725 2.677 2.887 . 0 0 "[ . ]" 1
182 1 44 LEU H 1 44 LEU QD . . 5.000 3.021 2.404 3.204 . 0 0 "[ . ]" 1
183 1 44 LEU H 1 44 LEU HG . . 5.000 4.251 4.156 4.371 . 0 0 "[ . ]" 1
184 1 44 LEU H 1 45 LEU MD1 . . 5.000 4.878 3.204 5.324 0.324 8 0 "[ . ]" 1
185 1 44 LEU HA 1 45 LEU H . . 2.800 2.202 2.151 2.261 . 0 0 "[ . ]" 1
186 1 44 LEU QD 1 45 LEU H . . 5.000 4.164 3.905 4.513 . 0 0 "[ . ]" 1
187 1 44 LEU H 1 45 LEU H . . 5.000 4.229 3.951 4.361 . 0 0 "[ . ]" 1
188 1 45 LEU H 1 45 LEU HA . . 2.800 2.961 2.923 3.012 0.212 7 0 "[ . ]" 1
189 1 45 LEU H 1 45 LEU HB2 . . 3.400 3.122 2.672 3.432 0.032 4 0 "[ . ]" 1
190 1 45 LEU H 1 45 LEU MD1 . . 5.000 4.489 3.305 4.811 . 0 0 "[ . ]" 1
191 1 45 LEU H 1 48 LYS HB2 . . 5.000 5.297 5.090 5.497 0.497 8 0 "[ . ]" 1
192 1 45 LEU H 1 48 LYS HG3 . . 3.400 3.303 2.544 4.035 0.635 7 1 "[ . + ]" 1
193 1 45 LEU H 1 48 LYS H . . 3.400 3.068 2.822 3.418 0.018 6 0 "[ . ]" 1
194 1 48 LYS H 1 48 LYS HA . . 2.800 2.996 2.987 3.005 0.205 4 0 "[ . ]" 1
195 1 48 LYS H 1 48 LYS HB3 . . 3.400 2.939 2.496 3.262 . 0 0 "[ . ]" 1
196 1 48 LYS H 1 48 LYS HD2 . . 5.000 4.809 4.544 4.973 . 0 0 "[ . ]" 1
197 1 48 LYS H 1 48 LYS HG2 . . 5.000 2.881 2.198 3.627 . 0 0 "[ . ]" 1
198 1 45 LEU H 1 49 ILE HA . . 3.400 3.795 3.689 3.863 0.463 5 0 "[ . ]" 1
199 1 48 LYS HA 1 49 ILE H . . 3.400 2.408 2.304 2.499 . 0 0 "[ . ]" 1
200 1 48 LYS HB3 1 49 ILE H . . 5.000 3.973 3.801 4.101 . 0 0 "[ . ]" 1
201 1 48 LYS HB2 1 49 ILE H . . 2.800 2.713 2.486 2.954 0.154 7 0 "[ . ]" 1
202 1 48 LYS HD2 1 49 ILE H . . 5.000 4.411 3.435 5.050 0.050 7 0 "[ . ]" 1
203 1 48 LYS HG2 1 49 ILE H . . 5.000 4.592 3.562 4.951 . 0 0 "[ . ]" 1
204 1 48 LYS H 1 49 ILE H . . 5.000 4.494 4.463 4.548 . 0 0 "[ . ]" 1
205 1 49 ILE H 1 49 ILE HA . . 2.800 2.950 2.900 3.007 0.207 7 0 "[ . ]" 1
206 1 49 ILE H 1 49 ILE HB . . 3.400 2.622 2.428 2.876 . 0 0 "[ . ]" 1
207 1 49 ILE H 1 49 ILE MD . . 5.000 3.858 3.326 4.443 . 0 0 "[ . ]" 1
208 1 44 LEU HA 1 50 LEU H . . 3.400 2.755 2.627 2.993 . 0 0 "[ . ]" 1
209 1 44 LEU HB2 1 50 LEU H . . 5.000 5.484 5.376 5.802 0.802 8 3 "[ -. *+]" 1
210 1 43 LEU H 1 50 LEU H . . 3.400 3.764 3.560 4.057 0.657 3 1 "[ + . ]" 1
211 1 49 ILE H 1 50 LEU HA . . 6.000 5.272 5.051 5.471 . 0 0 "[ . ]" 1
212 1 49 ILE HA 1 50 LEU H . . 2.800 2.130 2.089 2.155 . 0 0 "[ . ]" 1
213 1 49 ILE MD 1 50 LEU H . . 3.400 3.679 3.388 3.883 0.483 6 0 "[ . ]" 1
214 1 49 ILE H 1 50 LEU H . . 5.000 4.465 4.390 4.532 . 0 0 "[ . ]" 1
215 1 50 LEU H 1 50 LEU HA . . 2.800 2.988 2.974 3.003 0.203 4 0 "[ . ]" 1
216 1 50 LEU H 1 50 LEU HB2 . . 3.400 2.357 2.231 2.564 . 0 0 "[ . ]" 1
217 1 50 LEU H 1 50 LEU MD1 . . 5.000 4.209 3.592 4.482 . 0 0 "[ . ]" 1
218 1 50 LEU H 1 50 LEU HG . . 5.000 4.587 4.421 4.700 . 0 0 "[ . ]" 1
219 1 50 LEU HA 1 51 LYS H . . 2.800 2.172 2.065 2.387 . 0 0 "[ . ]" 1
220 1 50 LEU MD1 1 51 LYS H . . 3.400 2.773 1.822 3.668 0.268 5 0 "[ . ]" 1
221 1 51 LYS H 1 51 LYS HA . . 2.800 2.941 2.906 2.979 0.179 3 0 "[ . ]" 1
222 1 51 LYS H 1 51 LYS HB3 . . 2.800 2.492 2.232 2.885 0.085 1 0 "[ . ]" 1
223 1 51 LYS H 1 51 LYS HG2 . . 5.000 4.669 4.519 4.906 . 0 0 "[ . ]" 1
224 1 56 LEU H 1 56 LEU HB2 . . 3.400 3.115 2.657 3.671 0.271 3 0 "[ . ]" 1
225 1 56 LEU H 1 56 LEU HG . . 3.400 2.335 2.217 2.643 . 0 0 "[ . ]" 1
226 1 56 LEU HA 1 57 SER H . . 3.400 3.506 3.393 3.578 0.178 4 0 "[ . ]" 1
227 1 56 LEU HB2 1 57 SER H . . 2.800 2.580 2.023 3.284 0.484 3 0 "[ . ]" 1
228 1 56 LEU HG 1 57 SER H . . 3.400 3.477 2.445 4.182 0.782 8 1 "[ . +]" 1
229 1 56 LEU H 1 57 SER H . . 2.800 2.358 2.027 2.685 . 0 0 "[ . ]" 1
230 1 57 SER H 1 57 SER HA . . 2.800 2.378 2.230 2.832 0.032 2 0 "[ . ]" 1
231 1 57 SER HA 1 59 TYR H . . 3.400 3.364 3.218 3.510 0.110 1 0 "[ . ]" 1
232 1 59 TYR H 1 59 TYR HA . . 2.800 2.940 2.894 3.002 0.202 8 0 "[ . ]" 1
233 1 59 TYR H 1 59 TYR HB3 . . 2.800 2.559 2.395 2.791 . 0 0 "[ . ]" 1
234 1 59 TYR H 1 59 TYR HB2 . . 2.800 2.557 2.290 2.852 0.052 6 0 "[ . ]" 1
235 1 61 ILE H 1 61 ILE HA . . 2.800 2.978 2.953 2.991 0.191 4 0 "[ . ]" 1
236 1 61 ILE H 1 61 ILE HB . . 3.400 3.402 2.642 3.654 0.254 6 0 "[ . ]" 1
237 1 61 ILE H 1 61 ILE MD . . 3.400 2.952 1.891 3.973 0.573 8 2 "[ -. +]" 1
238 1 61 ILE H 1 61 ILE HG13 . . 3.400 2.406 2.102 2.677 . 0 0 "[ . ]" 1
239 1 61 ILE H 1 61 ILE HG12 . . 3.400 3.536 2.745 3.839 0.439 4 0 "[ . ]" 1
240 1 64 GLU H 1 64 GLU HA . . 2.800 2.790 2.256 2.950 0.150 2 0 "[ . ]" 1
241 1 64 GLU H 1 64 GLU HB3 . . 2.800 2.746 2.529 2.925 0.125 4 0 "[ . ]" 1
242 1 64 GLU H 1 64 GLU HG3 . . 5.000 3.338 2.174 4.684 . 0 0 "[ . ]" 1
243 1 2 CYS H 1 67 ILE H . . 5.000 5.106 4.825 5.300 0.300 8 0 "[ . ]" 1
244 1 3 VAL HA 1 67 ILE H . . 3.400 2.874 2.580 3.124 . 0 0 "[ . ]" 1
245 1 3 VAL MG1 1 67 ILE H . . 5.000 3.774 3.249 4.057 . 0 0 "[ . ]" 1
246 1 4 HIS H 1 67 ILE H . . 3.400 3.670 3.562 3.771 0.371 7 0 "[ . ]" 1
247 1 67 ILE H 1 67 ILE HA . . 2.800 2.972 2.936 2.990 0.190 4 0 "[ . ]" 1
248 1 67 ILE H 1 67 ILE HG13 . . 5.000 3.252 2.455 4.017 . 0 0 "[ . ]" 1
249 1 67 ILE H 1 67 ILE HG12 . . 5.000 2.813 2.351 3.443 . 0 0 "[ . ]" 1
250 1 4 HIS H 1 68 HIS HA . . 3.400 2.938 2.744 3.099 . 0 0 "[ . ]" 1
251 1 67 ILE HA 1 68 HIS H . . 2.800 2.274 2.232 2.316 . 0 0 "[ . ]" 1
252 1 67 ILE HB 1 68 HIS H . . 2.800 3.029 2.779 3.254 0.454 6 0 "[ . ]" 1
253 1 67 ILE MG 1 68 HIS H . . 2.800 2.601 2.010 2.956 0.156 1 0 "[ . ]" 1
254 1 68 HIS H 1 68 HIS HA . . 2.800 2.984 2.970 2.998 0.198 4 0 "[ . ]" 1
255 1 68 HIS H 1 68 HIS HB3 . . 2.800 2.801 2.477 2.974 0.174 8 0 "[ . ]" 1
256 1 68 HIS H 1 68 HIS HB2 . . 3.400 3.064 2.886 3.466 0.066 3 0 "[ . ]" 1
257 1 4 HIS HB3 1 69 LEU H . . 5.000 4.905 4.810 5.010 0.010 4 0 "[ . ]" 1
258 1 4 HIS HB2 1 69 LEU H . . 3.400 3.770 3.701 3.895 0.495 4 0 "[ . ]" 1
259 1 4 HIS H 1 69 LEU H . . 3.400 3.923 3.830 4.145 0.745 4 3 "[- +* ]" 1
260 1 5 VAL HA 1 69 LEU H . . 5.000 3.101 2.904 3.296 . 0 0 "[ . ]" 1
261 1 5 VAL MG1 1 69 LEU H . . 3.400 3.848 3.705 3.984 0.584 3 3 "[ *+-. ]" 1
262 1 6 ARG H 1 69 LEU H . . 5.000 4.034 3.727 4.201 . 0 0 "[ . ]" 1
263 1 67 ILE MG 1 69 LEU H . . 6.000 5.523 4.870 5.841 . 0 0 "[ . ]" 1
264 1 68 HIS H 1 69 LEU HG . . 3.400 3.669 3.542 3.929 0.529 4 1 "[ +. ]" 1
265 1 68 HIS HA 1 69 LEU H . . 2.800 2.071 2.055 2.107 . 0 0 "[ . ]" 1
266 1 68 HIS H 1 69 LEU H . . 5.000 4.177 4.071 4.255 . 0 0 "[ . ]" 1
267 1 69 LEU H 1 69 LEU HA . . 2.800 2.988 2.962 3.001 0.201 4 0 "[ . ]" 1
268 1 69 LEU H 1 69 LEU HB2 . . 3.400 3.085 2.877 3.684 0.284 2 0 "[ . ]" 1
269 1 69 LEU H 1 69 LEU HG . . 3.400 2.927 2.641 3.156 . 0 0 "[ . ]" 1
270 1 6 ARG H 1 70 THR HA . . 5.000 2.595 2.244 3.264 . 0 0 "[ . ]" 1
271 1 45 LEU HA 1 70 THR H . . 5.000 3.984 3.568 4.285 . 0 0 "[ . ]" 1
272 1 44 LEU H 1 70 THR H . . 5.000 4.338 4.082 4.528 . 0 0 "[ . ]" 1
273 1 45 LEU HG 1 70 THR H . . 5.000 4.553 3.686 5.310 0.310 5 0 "[ . ]" 1
274 1 69 LEU HA 1 70 THR H . . 3.400 2.560 2.443 2.675 . 0 0 "[ . ]" 1
275 1 69 LEU HB2 1 70 THR H . . 2.800 2.987 2.543 3.228 0.428 3 0 "[ . ]" 1
276 1 69 LEU HG 1 70 THR H . . 5.000 4.957 4.888 5.055 0.055 2 0 "[ . ]" 1
277 1 69 LEU H 1 70 THR H . . 5.000 4.446 4.407 4.497 . 0 0 "[ . ]" 1
278 1 70 THR H 1 70 THR HA . . 2.800 2.983 2.975 2.993 0.193 1 0 "[ . ]" 1
279 1 70 THR H 1 70 THR MG . . 3.400 2.862 2.604 3.154 . 0 0 "[ . ]" 1
280 1 7 SER HA 1 71 LEU H . . 5.000 5.667 5.309 5.892 0.892 6 7 "[* **-+**]" 1
281 1 44 LEU H 1 71 LEU HA . . 2.800 2.719 2.490 2.898 0.098 8 0 "[ . ]" 1
282 1 70 THR HA 1 71 LEU H . . 2.800 2.224 2.112 2.315 . 0 0 "[ . ]" 1
283 1 70 THR HB 1 71 LEU H . . 3.400 2.888 2.419 3.249 . 0 0 "[ . ]" 1
284 1 70 THR H 1 71 LEU H . . 5.000 4.506 4.370 4.594 . 0 0 "[ . ]" 1
285 1 71 LEU H 1 71 LEU HA . . 2.800 2.943 2.918 2.959 0.159 5 0 "[ . ]" 1
286 1 71 LEU H 1 71 LEU MD1 . . 5.000 4.820 4.631 4.922 . 0 0 "[ . ]" 1
287 1 71 LEU H 1 71 LEU HG . . 5.000 4.635 4.431 4.721 . 0 0 "[ . ]" 1
288 1 42 VAL H 1 72 LYS H . . 5.000 3.751 3.625 3.876 . 0 0 "[ . ]" 1
289 1 44 LEU QD 1 72 LYS H . . 5.000 2.982 2.168 3.790 . 0 0 "[ . ]" 1
290 1 44 LEU H 1 72 LYS H . . 5.000 4.521 4.064 4.738 . 0 0 "[ . ]" 1
291 1 71 LEU HA 1 72 LYS H . . 2.800 2.293 2.149 2.428 . 0 0 "[ . ]" 1
292 1 43 LEU HA 1 72 LYS H . . 2.800 3.158 3.058 3.269 0.469 4 0 "[ . ]" 1
293 1 71 LEU MD1 1 72 LYS H . . 5.000 4.024 3.768 4.672 . 0 0 "[ . ]" 1
294 1 71 LEU HG 1 72 LYS H . . 5.000 2.477 2.059 3.397 . 0 0 "[ . ]" 1
295 1 71 LEU H 1 72 LYS H . . 5.000 4.303 4.148 4.402 . 0 0 "[ . ]" 1
296 1 72 LYS H 1 72 LYS HA . . 2.800 2.973 2.952 3.019 0.219 8 0 "[ . ]" 1
297 1 72 LYS H 1 72 LYS HB2 . . 3.400 3.081 2.623 3.343 . 0 0 "[ . ]" 1
298 1 72 LYS H 1 72 LYS HD2 . . 5.000 5.045 4.800 5.362 0.362 1 0 "[ . ]" 1
299 1 40 ASP H 1 73 VAL HB . . 5.000 5.751 5.611 5.934 0.934 7 8 [*-****+*] 1
300 1 40 ASP H 1 73 VAL QG . . 5.000 5.464 5.357 5.634 0.634 1 2 "[+ . - ]" 1
301 1 42 VAL H 1 73 VAL HA . . 2.800 2.784 2.633 2.915 0.115 7 0 "[ . ]" 1
302 1 42 VAL H 1 73 VAL QG . . 5.000 4.052 3.609 4.347 . 0 0 "[ . ]" 1
303 1 72 LYS HA 1 73 VAL H . . 3.400 2.199 2.110 2.569 . 0 0 "[ . ]" 1
304 1 72 LYS HB2 1 73 VAL H . . 5.000 4.338 3.985 4.512 . 0 0 "[ . ]" 1
305 1 72 LYS HD2 1 73 VAL H . . 5.000 4.303 2.770 4.963 . 0 0 "[ . ]" 1
306 1 72 LYS H 1 73 VAL H . . 5.000 4.191 4.091 4.384 . 0 0 "[ . ]" 1
307 1 73 VAL H 1 73 VAL HA . . 2.800 2.973 2.964 2.984 0.184 7 0 "[ . ]" 1
308 1 73 VAL H 1 73 VAL QG . . 3.400 2.148 2.047 2.487 . 0 0 "[ . ]" 1
309 1 41 GLN HA 1 74 VAL H . . 3.400 3.513 3.305 3.871 0.471 1 0 "[ . ]" 1
310 1 42 VAL H 1 74 VAL H . . 3.400 4.126 3.920 4.322 0.922 4 8 [*-*+****] 1
311 1 73 VAL H 1 74 VAL QG . . 5.000 3.770 3.631 3.848 . 0 0 "[ . ]" 1
312 1 73 VAL HA 1 74 VAL H . . 2.800 2.088 2.046 2.134 . 0 0 "[ . ]" 1
313 1 73 VAL HB 1 74 VAL H . . 3.400 3.363 2.901 3.512 0.112 8 0 "[ . ]" 1
314 1 73 VAL QG 1 74 VAL H . . 3.400 2.904 2.763 3.262 . 0 0 "[ . ]" 1
315 1 73 VAL H 1 74 VAL H . . 5.000 4.384 4.281 4.451 . 0 0 "[ . ]" 1
316 1 74 VAL H 1 74 VAL HA . . 2.800 2.915 2.880 2.942 0.142 1 0 "[ . ]" 1
317 1 73 VAL QG 1 75 LYS H . . 5.000 4.592 4.334 4.750 . 0 0 "[ . ]" 1
318 1 74 VAL H 1 75 LYS HB2 . . 5.000 4.868 4.717 5.250 0.250 6 0 "[ . ]" 1
319 1 74 VAL HA 1 75 LYS H . . 3.400 2.250 2.124 2.378 . 0 0 "[ . ]" 1
320 1 74 VAL HB 1 75 LYS H . . 3.400 3.177 2.462 3.878 0.478 7 0 "[ . ]" 1
321 1 74 VAL QG 1 75 LYS H . . 3.400 2.915 2.122 3.457 0.057 2 0 "[ . ]" 1
322 1 74 VAL H 1 75 LYS H . . 5.000 4.273 4.215 4.311 . 0 0 "[ . ]" 1
323 1 75 LYS H 1 75 LYS HA . . 2.800 2.332 2.219 2.892 0.092 5 0 "[ . ]" 1
324 1 75 LYS H 1 75 LYS HB2 . . 3.400 3.479 3.086 3.617 0.217 5 0 "[ . ]" 1
325 1 75 LYS H 1 75 LYS HG2 . . 3.400 3.113 2.551 4.190 0.790 5 1 "[ + ]" 1
326 1 41 GLN HA 1 72 LYS H . . 5.500 5.110 4.889 5.385 . 0 0 "[ . ]" 1
327 1 42 VAL HB 1 72 LYS H . . 5.000 5.184 4.778 5.341 0.341 7 0 "[ . ]" 1
328 1 71 LEU HB2 1 72 LYS H . . 5.000 3.890 2.953 4.400 . 0 0 "[ . ]" 1
329 1 4 HIS H 1 5 VAL H . . 6.000 4.431 4.212 4.497 . 0 0 "[ . ]" 1
330 1 4 HIS HB2 1 5 VAL H . . 5.000 3.859 3.763 4.260 . 0 0 "[ . ]" 1
331 1 44 LEU H 1 69 LEU HB2 . . 6.000 5.201 4.554 5.562 . 0 0 "[ . ]" 1
332 1 6 ARG H 1 6 ARG HB2 . . 3.400 2.904 2.394 3.730 0.330 4 0 "[ . ]" 1
333 1 6 ARG H 1 70 THR MG . . 5.000 4.080 3.800 4.566 . 0 0 "[ . ]" 1
334 1 42 VAL H 1 71 LEU HA . . 6.000 5.560 5.286 5.894 . 0 0 "[ . ]" 1
335 1 41 GLN HG2 1 42 VAL H . . 6.000 3.895 3.294 4.773 . 0 0 "[ . ]" 1
336 1 39 GLN H 1 39 GLN HB2 . . 3.400 2.520 2.054 2.718 . 0 0 "[ . ]" 1
337 1 39 GLN H 1 39 GLN HG2 . . 5.000 3.786 2.259 4.621 . 0 0 "[ . ]" 1
338 1 3 VAL HA 1 4 HIS H . . 3.400 2.214 2.178 2.307 . 0 0 "[ . ]" 1
339 1 3 VAL HB 1 4 HIS H . . 3.400 2.974 2.724 3.275 . 0 0 "[ . ]" 1
340 1 45 LEU H 1 49 ILE HB . . 6.000 6.222 5.811 6.512 0.512 4 1 "[ +. ]" 1
341 1 45 LEU H 1 49 ILE MD . . 6.000 5.125 4.820 5.577 . 0 0 "[ . ]" 1
342 1 67 ILE H 1 68 HIS HA . . 6.000 4.751 4.671 4.877 . 0 0 "[ . ]" 1
343 1 30 VAL H 1 33 LYS HB2 . . 5.000 3.692 3.527 3.810 . 0 0 "[ . ]" 1
344 1 32 SER H 1 32 SER HB2 . . 3.400 3.026 2.975 3.080 . 0 0 "[ . ]" 1
345 1 32 SER H 1 35 LYS HD2 . . 5.000 3.316 2.855 3.766 . 0 0 "[ . ]" 1
346 1 32 SER H 1 35 LYS HB2 . . 3.400 3.719 3.417 3.953 0.553 4 2 "[ +- ]" 1
347 1 32 SER H 1 33 LYS HB2 . . 5.000 4.862 4.723 5.062 0.062 1 0 "[ . ]" 1
348 1 32 SER H 1 32 SER HA . . 2.800 2.229 2.216 2.247 . 0 0 "[ . ]" 1
349 1 32 SER H 1 33 LYS H . . 3.400 2.819 2.725 2.907 . 0 0 "[ . ]" 1
350 1 32 SER HA 1 33 LYS H . . 5.000 3.095 2.937 3.263 . 0 0 "[ . ]" 1
351 1 32 SER HB2 1 33 LYS H . . 5.000 4.468 4.355 4.593 . 0 0 "[ . ]" 1
352 1 28 GLU H 1 51 LYS HG2 . . 5.000 4.742 4.226 5.459 0.459 1 0 "[ . ]" 1
353 1 64 GLU H 1 64 GLU HG2 . . 5.000 2.771 2.195 4.501 . 0 0 "[ . ]" 1
354 1 50 LEU H 1 51 LYS H . . 5.000 4.414 4.117 4.545 . 0 0 "[ . ]" 1
355 1 50 LEU HG 1 51 LYS H . . 5.000 3.968 2.056 5.009 0.009 4 0 "[ . ]" 1
356 1 32 SER H 1 34 THR H . . 6.000 4.380 4.245 4.485 . 0 0 "[ . ]" 1
357 1 35 LYS HG2 1 36 VAL H . . 6.000 5.135 5.066 5.227 . 0 0 "[ . ]" 1
358 1 25 LYS HA 1 27 LYS H . . 6.000 4.532 4.441 4.617 . 0 0 "[ . ]" 1
359 1 29 HIS H 1 33 LYS H . . 6.000 6.453 6.255 6.694 0.694 6 3 "[ .+-*]" 1
360 1 40 ASP H 1 75 LYS HB2 . . 5.000 5.080 3.126 5.659 0.659 2 2 "[ + .- ]" 1
361 1 57 SER HA 1 61 ILE H . . 5.000 5.192 4.921 5.469 0.469 2 0 "[ . ]" 1
362 1 38 VAL H 1 39 GLN H . . 3.400 3.821 3.528 4.051 0.651 3 3 "[ +*.- ]" 1
363 1 38 VAL H 1 38 VAL HA . . 2.800 2.439 2.139 2.929 0.129 2 0 "[ . ]" 1
364 1 38 VAL H 1 38 VAL HB . . 3.400 3.641 3.464 3.741 0.341 7 0 "[ . ]" 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 19
_Distance_constraint_stats_list.Viol_count 36
_Distance_constraint_stats_list.Viol_total 104.577
_Distance_constraint_stats_list.Viol_max 1.417
_Distance_constraint_stats_list.Viol_rms 0.2491
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0860
_Distance_constraint_stats_list.Viol_average_violations_only 0.3631
_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 1 LEU 1.995 0.654 7 1 "[ . + ]"
1 2 CYS 1.094 0.318 8 0 "[ . ]"
1 3 VAL 1.047 0.307 8 0 "[ . ]"
1 4 HIS 0.000 0.000 . 0 "[ . ]"
1 6 ARG 0.319 0.225 7 0 "[ . ]"
1 13 MET 1.047 0.307 8 0 "[ . ]"
1 15 PHE 1.995 0.654 7 1 "[ . + ]"
1 40 ASP 7.941 1.417 7 7 "[ ***-*+*]"
1 42 VAL 0.000 0.000 . 0 "[ . ]"
1 43 LEU 0.283 0.283 3 0 "[ . ]"
1 44 LEU 0.223 0.153 6 0 "[ . ]"
1 45 LEU 0.170 0.099 2 0 "[ . ]"
1 48 LYS 0.170 0.099 2 0 "[ . ]"
1 50 LEU 0.283 0.283 3 0 "[ . ]"
1 67 ILE 1.094 0.318 8 0 "[ . ]"
1 69 LEU 0.000 0.000 . 0 "[ . ]"
1 70 THR 0.223 0.153 6 0 "[ . ]"
1 71 LEU 0.319 0.225 7 0 "[ . ]"
1 72 LYS 0.000 0.000 . 0 "[ . ]"
1 74 VAL 7.941 1.417 7 7 "[ ***-*+*]"
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 CYS O 1 67 ILE H . . 3.000 3.090 2.743 3.318 0.318 8 0 "[ . ]" 2
2 1 4 HIS H 1 67 ILE O . . 3.000 2.026 1.961 2.092 . 0 0 "[ . ]" 2
3 1 4 HIS O 1 69 LEU H . . 3.000 2.062 1.999 2.153 . 0 0 "[ . ]" 2
4 1 6 ARG H 1 69 LEU O . . 3.000 2.223 2.021 2.454 . 0 0 "[ . ]" 2
5 1 3 VAL H 1 13 MET O . . 3.000 2.632 2.441 2.835 . 0 0 "[ . ]" 2
6 1 3 VAL O 1 13 MET H . . 3.000 3.120 2.937 3.307 0.307 8 0 "[ . ]" 2
7 1 1 LEU H1 1 15 PHE O . . 3.000 3.243 2.957 3.654 0.654 7 1 "[ . + ]" 2
8 1 1 LEU O 1 15 PHE H . . 3.000 2.314 2.176 2.466 . 0 0 "[ . ]" 2
9 1 40 ASP H 1 74 VAL O . . 3.000 3.881 2.371 4.417 1.417 7 7 "[ ***-*+*]" 2
10 1 40 ASP O 1 74 VAL H . . 3.000 2.439 2.183 3.267 0.267 1 0 "[ . ]" 2
11 1 42 VAL H 1 72 LYS O . . 3.000 2.242 2.143 2.327 . 0 0 "[ . ]" 2
12 1 42 VAL O 1 72 LYS H . . 3.000 1.995 1.916 2.121 . 0 0 "[ . ]" 2
13 1 44 LEU H 1 70 THR O . . 3.000 2.131 1.936 2.316 . 0 0 "[ . ]" 2
14 1 44 LEU O 1 70 THR H . . 3.000 2.971 2.810 3.153 0.153 6 0 "[ . ]" 2
15 1 6 ARG O 1 71 LEU H . . 3.000 2.908 2.747 3.225 0.225 7 0 "[ . ]" 2
16 1 45 LEU H 1 48 LYS O . . 3.000 2.102 1.962 2.329 . 0 0 "[ . ]" 2
17 1 45 LEU O 1 48 LYS H . . 3.000 2.876 2.152 3.099 0.099 2 0 "[ . ]" 2
18 1 43 LEU H 1 50 LEU O . . 3.000 2.736 2.460 3.283 0.283 3 0 "[ . ]" 2
19 1 43 LEU O 1 50 LEU H . . 3.000 1.908 1.819 2.050 . 0 0 "[ . ]" 2
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