NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
617467 |
5unk   |
30239 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5unk
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 341
_Distance_constraint_stats_list.Viol_count 105
_Distance_constraint_stats_list.Viol_total 487.589
_Distance_constraint_stats_list.Viol_max 1.819
_Distance_constraint_stats_list.Viol_rms 0.1093
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0143
_Distance_constraint_stats_list.Viol_average_violations_only 0.4644
_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 ALA 0.000 0.000 . 0 "[ . 1]"
1 2 SER 0.000 0.000 . 0 "[ . 1]"
1 3 MET 0.000 0.000 . 0 "[ . 1]"
1 4 VAL 7.456 1.819 4 6 "[ *+* *- *]"
1 5 LEU 0.000 0.000 . 0 "[ . 1]"
1 6 SER 0.000 0.000 . 0 "[ . 1]"
1 7 PRO 0.000 0.000 . 0 "[ . 1]"
1 8 ARG 0.000 0.000 . 0 "[ . 1]"
1 9 ASP 0.769 0.275 9 0 "[ . 1]"
1 10 GLU 0.000 0.000 . 0 "[ . 1]"
1 11 ARG 8.225 1.819 4 6 "[ *+* *- *]"
1 12 THR 0.000 0.000 . 0 "[ . 1]"
1 13 LEU 0.000 0.000 . 0 "[ . 1]"
1 14 VAL 0.000 0.000 . 0 "[ . 1]"
1 15 ARG 0.104 0.104 10 0 "[ . 1]"
1 16 LYS 0.735 0.373 5 0 "[ . 1]"
1 17 VAL 0.000 0.000 . 0 "[ . 1]"
1 18 GLN 0.000 0.000 . 0 "[ . 1]"
1 19 ILE 0.104 0.104 10 0 "[ . 1]"
1 20 ASN 0.000 0.000 . 0 "[ . 1]"
1 21 PRO 0.627 0.627 6 1 "[ .+ 1]"
1 22 ARG 0.000 0.000 . 0 "[ . 1]"
1 23 THR 2.568 0.937 10 2 "[ .- +]"
1 24 THR 2.194 0.666 8 3 "[ . +-*]"
1 25 ALA 1.474 0.643 5 2 "[ + -1]"
1 26 LYS 0.299 0.157 5 0 "[ . 1]"
1 27 ASP 4.224 0.937 10 3 "[ . *-+]"
1 28 LEU 0.001 0.001 3 0 "[ . 1]"
1 29 VAL 0.000 0.000 . 0 "[ . 1]"
1 30 LYS 0.001 0.001 3 0 "[ . 1]"
1 31 MET 0.573 0.484 3 0 "[ . 1]"
1 32 LEU 0.000 0.000 . 0 "[ . 1]"
1 33 GLU 0.000 0.000 . 0 "[ . 1]"
1 34 GLU 0.000 0.000 . 0 "[ . 1]"
1 35 THR 0.484 0.484 3 0 "[ . 1]"
1 36 GLY 0.000 0.000 . 0 "[ . 1]"
1 37 THR 5.225 0.814 10 3 "[ - . *+]"
1 38 LYS 0.000 0.000 . 0 "[ . 1]"
1 39 VAL 5.225 0.814 10 3 "[ - . *+]"
1 40 SER 4.399 0.584 10 2 "[- . +]"
1 41 ILE 7.159 0.712 2 4 "[*+ -. *]"
1 42 SER 5.810 0.721 2 8 "[-+**.* ***]"
1 43 THR 0.489 0.205 7 0 "[ . 1]"
1 44 VAL 10.342 0.721 2 9 "[*+*-** ***]"
1 45 LYS 0.000 0.000 . 0 "[ . 1]"
1 46 ARG 0.000 0.000 . 0 "[ . 1]"
1 47 VAL 0.583 0.206 4 0 "[ . 1]"
1 48 LEU 0.000 0.000 . 0 "[ . 1]"
1 49 TYR 0.000 0.000 . 0 "[ . 1]"
1 50 ARG 0.000 0.000 . 0 "[ . 1]"
1 51 HIS 0.000 0.000 . 0 "[ . 1]"
1 52 ASN 0.000 0.000 . 0 "[ . 1]"
1 53 LEU 12.328 1.682 6 8 "[-* **+** *]"
1 54 LYS 1.396 0.853 1 2 "[+ . -1]"
1 55 GLY 12.328 1.682 6 8 "[-* **+** *]"
1 56 ARG 1.396 0.853 1 2 "[+ . -1]"
1 57 SER 0.131 0.094 6 0 "[ . 1]"
1 58 ALA 0.131 0.094 6 0 "[ . 1]"
1 59 ARG 0.000 0.000 . 0 "[ . 1]"
1 60 LYS 0.000 0.000 . 0 "[ . 1]"
1 62 GLU 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 SER H 1 2 SER QB 3.600 . 5.600 2.556 2.195 3.153 . 0 0 "[ . 1]" 1
2 1 1 ALA HA 1 2 SER H 3.600 . 5.600 3.469 2.329 3.673 . 0 0 "[ . 1]" 1
3 1 2 SER HA 1 3 MET H 3.600 . 4.600 2.793 2.252 3.604 . 0 0 "[ . 1]" 1
4 1 4 VAL H 1 4 VAL HB 3.600 . 5.600 3.182 2.373 3.795 . 0 0 "[ . 1]" 1
5 1 4 VAL H 1 4 VAL QG 3.600 . 5.600 2.182 1.803 2.785 . 0 0 "[ . 1]" 1
6 1 3 MET HA 1 4 VAL H 3.600 . 5.600 2.885 2.230 3.564 . 0 0 "[ . 1]" 1
7 1 5 LEU H 1 5 LEU QB 3.600 . 5.600 2.350 2.092 3.248 . 0 0 "[ . 1]" 1
8 1 4 VAL HA 1 5 LEU H 3.600 . 4.600 3.031 2.242 3.667 . 0 0 "[ . 1]" 1
9 1 5 LEU HA 1 6 SER H 3.600 . 4.600 3.583 3.418 3.670 . 0 0 "[ . 1]" 1
10 1 7 PRO HA 1 7 PRO QG 3.600 . 5.600 3.540 3.523 3.561 . 0 0 "[ . 1]" 1
11 1 7 PRO HA 1 7 PRO QD 3.600 . 5.600 3.371 3.318 3.419 . 0 0 "[ . 1]" 1
12 1 8 ARG H 1 8 ARG QB 3.600 . 5.600 2.364 2.159 2.772 . 0 0 "[ . 1]" 1
13 1 8 ARG H 1 8 ARG QG 3.600 . 5.600 2.895 2.052 4.060 . 0 0 "[ . 1]" 1
14 1 7 PRO HA 1 8 ARG H 3.600 . 4.600 3.424 2.530 3.683 . 0 0 "[ . 1]" 1
15 1 7 PRO QB 1 8 ARG H 3.600 . 5.600 3.657 3.361 4.026 . 0 0 "[ . 1]" 1
16 1 7 PRO QG 1 8 ARG H 3.600 . 5.600 2.939 2.426 4.421 . 0 0 "[ . 1]" 1
17 1 9 ASP H 1 9 ASP HB3 3.600 . 5.600 2.904 2.493 3.615 . 0 0 "[ . 1]" 1
18 1 9 ASP H 1 9 ASP HB2 3.600 . 5.600 3.087 2.307 3.621 . 0 0 "[ . 1]" 1
19 1 8 ARG H 1 9 ASP H 2.800 . 3.800 2.727 2.009 3.430 . 0 0 "[ . 1]" 1
20 1 8 ARG HA 1 9 ASP H 3.600 . 4.600 3.471 2.851 3.745 . 0 0 "[ . 1]" 1
21 1 8 ARG QB 1 9 ASP H 3.600 . 5.600 3.139 2.539 3.972 . 0 0 "[ . 1]" 1
22 1 8 ARG QG 1 9 ASP H 3.600 . 5.600 4.142 2.219 4.702 . 0 0 "[ . 1]" 1
23 1 9 ASP HA 1 12 THR HB 3.600 . 5.600 2.957 2.510 3.306 . 0 0 "[ . 1]" 1
24 1 10 GLU H 1 10 GLU QB 3.600 . 5.600 2.240 2.168 2.518 . 0 0 "[ . 1]" 1
25 1 10 GLU H 1 10 GLU QG 3.600 . 5.600 3.691 2.279 4.068 . 0 0 "[ . 1]" 1
26 1 10 GLU HA 1 10 GLU QG 3.600 . 5.600 2.836 2.507 3.446 . 0 0 "[ . 1]" 1
27 1 9 ASP H 1 10 GLU H 2.800 . 3.800 2.663 2.328 2.897 . 0 0 "[ . 1]" 1
28 1 9 ASP HA 1 10 GLU H 3.600 . 4.600 3.640 3.501 3.717 . 0 0 "[ . 1]" 1
29 1 9 ASP HB3 1 10 GLU H 3.600 . 5.600 3.899 2.714 4.449 . 0 0 "[ . 1]" 1
30 1 9 ASP HB2 1 10 GLU H 3.600 . 5.600 3.550 2.666 4.138 . 0 0 "[ . 1]" 1
31 1 11 ARG H 1 11 ARG QB 3.600 . 5.600 2.211 2.124 2.392 . 0 0 "[ . 1]" 1
32 1 11 ARG H 1 11 ARG QG 3.600 . 5.600 3.676 2.356 4.046 . 0 0 "[ . 1]" 1
33 1 10 GLU H 1 11 ARG H 2.800 . 3.800 2.793 2.564 3.027 . 0 0 "[ . 1]" 1
34 1 10 GLU HA 1 11 ARG H 3.600 . 4.600 3.602 3.534 3.662 . 0 0 "[ . 1]" 1
35 1 10 GLU QB 1 11 ARG H 3.600 . 5.600 2.746 2.476 3.535 . 0 0 "[ . 1]" 1
36 1 9 ASP HA 1 11 ARG H 3.600 . 4.600 4.529 3.946 4.875 0.275 9 0 "[ . 1]" 1
37 1 4 VAL HA 1 11 ARG H 3.600 . 5.600 6.244 5.063 7.419 1.819 4 6 "[ *+* *- *]" 1
38 1 9 ASP H 1 11 ARG H 3.600 . 4.600 4.293 3.998 4.591 . 0 0 "[ . 1]" 1
39 1 12 THR H 1 12 THR HB 3.600 . 5.600 2.443 2.393 2.618 . 0 0 "[ . 1]" 1
40 1 12 THR H 1 12 THR MG 3.600 . 5.600 3.787 3.753 3.845 . 0 0 "[ . 1]" 1
41 1 11 ARG H 1 12 THR H 2.800 . 3.800 2.780 2.664 2.924 . 0 0 "[ . 1]" 1
42 1 11 ARG QB 1 12 THR H 3.600 . 5.600 2.583 2.459 2.911 . 0 0 "[ . 1]" 1
43 1 9 ASP HA 1 12 THR H 3.600 . 4.600 3.638 3.141 3.976 . 0 0 "[ . 1]" 1
44 1 12 THR MG 1 16 LYS QD 3.600 . 5.600 3.733 2.374 4.577 . 0 0 "[ . 1]" 1
45 1 13 LEU H 1 13 LEU QB 3.600 . 5.600 2.123 2.036 2.157 . 0 0 "[ . 1]" 1
46 1 13 LEU H 1 13 LEU HG 3.600 . 5.600 4.353 4.249 4.410 . 0 0 "[ . 1]" 1
47 1 12 THR MG 1 13 LEU H 3.600 . 5.600 3.566 3.503 3.646 . 0 0 "[ . 1]" 1
48 1 13 LEU H 1 13 LEU QD 3.600 . 5.600 3.707 3.555 3.754 . 0 0 "[ . 1]" 1
49 1 12 THR H 1 13 LEU H 2.800 . 3.800 2.745 2.264 2.859 . 0 0 "[ . 1]" 1
50 1 12 THR HA 1 13 LEU H 3.600 . 4.600 3.624 3.550 3.668 . 0 0 "[ . 1]" 1
51 1 10 GLU HA 1 13 LEU H 3.600 . 5.600 3.459 3.277 3.708 . 0 0 "[ . 1]" 1
52 1 10 GLU HA 1 13 LEU QB 3.600 . 5.600 2.452 2.166 2.833 . 0 0 "[ . 1]" 1
53 1 13 LEU QD 1 17 VAL QG 3.600 . 5.600 2.407 1.784 3.177 . 0 0 "[ . 1]" 1
54 1 11 ARG H 1 13 LEU H 3.600 . 4.600 4.193 4.076 4.325 . 0 0 "[ . 1]" 1
55 1 14 VAL H 1 14 VAL HB 3.600 . 5.600 2.758 2.318 3.663 . 0 0 "[ . 1]" 1
56 1 14 VAL H 1 14 VAL QG 3.600 . 5.600 2.149 1.916 2.288 . 0 0 "[ . 1]" 1
57 1 13 LEU H 1 14 VAL H 2.800 . 3.800 2.896 2.763 2.958 . 0 0 "[ . 1]" 1
58 1 13 LEU HA 1 14 VAL H 3.600 . 4.600 3.667 3.594 3.724 . 0 0 "[ . 1]" 1
59 1 13 LEU QB 1 14 VAL H 3.600 . 5.600 2.577 2.156 2.744 . 0 0 "[ . 1]" 1
60 1 13 LEU HG 1 14 VAL H 3.600 . 5.600 4.368 3.488 4.835 . 0 0 "[ . 1]" 1
61 1 11 ARG HA 1 14 VAL HB 3.600 . 5.600 3.848 2.595 5.422 . 0 0 "[ . 1]" 1
62 1 10 GLU QG 1 14 VAL QG 3.600 . 5.600 2.962 2.353 4.319 . 0 0 "[ . 1]" 1
63 1 12 THR H 1 14 VAL H 3.600 . 5.600 4.419 4.175 4.547 . 0 0 "[ . 1]" 1
64 1 15 ARG H 1 15 ARG QB 3.600 . 5.600 2.257 2.179 2.620 . 0 0 "[ . 1]" 1
65 1 14 VAL H 1 15 ARG H 2.800 . 3.800 2.816 2.731 2.921 . 0 0 "[ . 1]" 1
66 1 14 VAL HA 1 15 ARG H 3.600 . 4.600 3.645 3.610 3.709 . 0 0 "[ . 1]" 1
67 1 14 VAL HB 1 15 ARG H 3.600 . 5.600 3.243 2.711 4.114 . 0 0 "[ . 1]" 1
68 1 12 THR HA 1 15 ARG H 3.600 . 4.600 3.689 3.506 3.923 . 0 0 "[ . 1]" 1
69 1 11 ARG HA 1 15 ARG H 3.600 . 5.600 4.067 3.865 4.269 . 0 0 "[ . 1]" 1
70 1 12 THR HA 1 15 ARG QB 3.600 . 5.600 2.966 2.461 4.312 . 0 0 "[ . 1]" 1
71 1 16 LYS H 1 16 LYS QB 3.600 . 5.600 2.258 2.161 2.371 . 0 0 "[ . 1]" 1
72 1 16 LYS H 1 16 LYS QG 3.600 . 5.600 3.230 2.338 4.044 . 0 0 "[ . 1]" 1
73 1 16 LYS H 1 16 LYS QD 3.600 . 5.600 4.233 3.750 4.595 . 0 0 "[ . 1]" 1
74 1 16 LYS H 1 16 LYS QE 3.600 . 5.600 4.754 3.865 5.973 0.373 5 0 "[ . 1]" 1
75 1 13 LEU HA 1 16 LYS H 3.600 . 4.600 3.636 3.459 3.960 . 0 0 "[ . 1]" 1
76 1 12 THR HA 1 16 LYS H 3.600 . 4.600 3.985 3.775 4.314 . 0 0 "[ . 1]" 1
77 1 15 ARG HA 1 16 LYS H 2.800 . 3.800 3.651 3.573 3.694 . 0 0 "[ . 1]" 1
78 1 15 ARG H 1 16 LYS H 2.800 . 3.800 2.868 2.729 2.947 . 0 0 "[ . 1]" 1
79 1 13 LEU HA 1 16 LYS QB 3.600 . 4.600 2.890 2.535 3.052 . 0 0 "[ . 1]" 1
80 1 17 VAL H 1 17 VAL QG 3.600 . 5.600 2.112 1.859 2.267 . 0 0 "[ . 1]" 1
81 1 17 VAL H 1 17 VAL HB 3.600 . 5.600 2.751 2.287 3.656 . 0 0 "[ . 1]" 1
82 1 14 VAL HA 1 17 VAL H 3.600 . 4.600 3.731 3.400 4.351 . 0 0 "[ . 1]" 1
83 1 16 LYS HA 1 17 VAL H 2.800 . 3.800 3.649 3.586 3.703 . 0 0 "[ . 1]" 1
84 1 16 LYS H 1 17 VAL H 2.800 . 3.800 2.854 2.693 2.981 . 0 0 "[ . 1]" 1
85 1 14 VAL HA 1 17 VAL HB 3.600 . 5.600 3.914 2.419 5.306 . 0 0 "[ . 1]" 1
86 1 17 VAL QG 1 28 LEU QD 3.600 . 5.600 2.604 2.013 3.294 . 0 0 "[ . 1]" 1
87 1 18 GLN HB3 1 18 GLN HE21 3.600 . 5.600 4.328 3.737 4.851 . 0 0 "[ . 1]" 1
88 1 18 GLN HB2 1 18 GLN HE22 3.600 . 5.600 2.568 1.857 3.461 . 0 0 "[ . 1]" 1
89 1 18 GLN HE22 1 18 GLN HG2 3.600 . 5.600 3.279 2.527 3.650 . 0 0 "[ . 1]" 1
90 1 17 VAL HA 1 18 GLN H 3.600 . 4.600 3.644 3.570 3.696 . 0 0 "[ . 1]" 1
91 1 17 VAL H 1 18 GLN H 2.800 . 3.800 2.796 2.654 2.915 . 0 0 "[ . 1]" 1
92 1 17 VAL QG 1 18 GLN H 3.600 . 5.600 2.822 2.296 3.371 . 0 0 "[ . 1]" 1
93 1 17 VAL HB 1 18 GLN H 3.600 . 5.600 3.417 2.688 4.123 . 0 0 "[ . 1]" 1
94 1 14 VAL QG 1 18 GLN HE21 3.600 . 5.600 3.776 2.796 4.875 . 0 0 "[ . 1]" 1
95 1 14 VAL QG 1 18 GLN HE22 3.600 . 5.600 3.473 2.164 4.429 . 0 0 "[ . 1]" 1
96 1 18 GLN HA 1 19 ILE H 3.600 . 4.600 3.649 3.508 3.697 . 0 0 "[ . 1]" 1
97 1 18 GLN H 1 19 ILE H 2.800 . 3.800 2.837 2.756 2.902 . 0 0 "[ . 1]" 1
98 1 19 ILE HA 1 19 ILE MD 3.600 . 5.600 3.017 2.074 4.206 . 0 0 "[ . 1]" 1
99 1 19 ILE HA 1 19 ILE HG12 3.600 . 5.600 2.927 2.496 3.819 . 0 0 "[ . 1]" 1
100 1 16 LYS HA 1 19 ILE H 3.600 . 4.600 3.609 3.485 3.715 . 0 0 "[ . 1]" 1
101 1 15 ARG QD 1 19 ILE HG12 3.600 . 5.600 4.196 2.330 5.704 0.104 10 0 "[ . 1]" 1
102 1 16 LYS HA 1 19 ILE HB 3.600 . 5.600 3.210 2.724 5.415 . 0 0 "[ . 1]" 1
103 1 17 VAL H 1 19 ILE H 3.600 . 5.600 4.399 4.294 4.460 . 0 0 "[ . 1]" 1
104 1 20 ASN H 1 20 ASN HB3 3.600 . 5.600 3.329 2.628 3.725 . 0 0 "[ . 1]" 1
105 1 20 ASN H 1 20 ASN HB2 3.600 . 5.600 2.915 2.460 3.858 . 0 0 "[ . 1]" 1
106 1 20 ASN HA 1 21 PRO QD 3.600 . 4.600 2.024 1.937 2.159 . 0 0 "[ . 1]" 1
107 1 17 VAL HA 1 20 ASN QB 3.600 . 5.600 4.280 3.595 5.351 . 0 0 "[ . 1]" 1
108 1 19 ILE H 1 20 ASN H 3.600 . 4.600 2.723 2.150 2.934 . 0 0 "[ . 1]" 1
109 1 19 ILE HA 1 20 ASN H 3.600 . 4.600 3.652 3.529 3.716 . 0 0 "[ . 1]" 1
110 1 16 LYS QD 1 20 ASN QB 3.600 . 5.600 4.523 3.615 5.368 . 0 0 "[ . 1]" 1
111 1 20 ASN HA 1 20 ASN HD21 3.600 . 5.600 4.341 3.690 5.147 . 0 0 "[ . 1]" 1
112 1 20 ASN HA 1 20 ASN HD22 3.600 . 5.600 3.591 2.366 4.574 . 0 0 "[ . 1]" 1
113 1 20 ASN QB 1 20 ASN HD22 3.600 . 5.600 2.516 2.220 3.232 . 0 0 "[ . 1]" 1
114 1 17 VAL QG 1 21 PRO HA 3.600 . 5.600 3.422 2.452 4.441 . 0 0 "[ . 1]" 1
115 1 22 ARG H 1 22 ARG QG 3.600 . 5.600 2.802 2.269 3.986 . 0 0 "[ . 1]" 1
116 1 22 ARG H 1 22 ARG HB3 3.600 . 5.600 3.281 2.395 3.651 . 0 0 "[ . 1]" 1
117 1 22 ARG H 1 22 ARG HB2 3.600 . 5.600 2.515 2.343 3.634 . 0 0 "[ . 1]" 1
118 1 21 PRO HB3 1 22 ARG H 3.600 . 5.600 4.458 4.341 4.535 . 0 0 "[ . 1]" 1
119 1 21 PRO HB2 1 22 ARG H 3.600 . 5.600 3.967 3.848 4.086 . 0 0 "[ . 1]" 1
120 1 21 PRO HA 1 22 ARG H 3.600 . 4.600 3.419 3.351 3.504 . 0 0 "[ . 1]" 1
121 1 21 PRO HD2 1 22 ARG H 3.600 . 5.600 2.893 2.723 3.152 . 0 0 "[ . 1]" 1
122 1 21 PRO HD3 1 22 ARG H 3.600 . 5.600 4.109 3.972 4.243 . 0 0 "[ . 1]" 1
123 1 23 THR H 1 23 THR MG 3.600 . 5.600 2.774 2.108 3.784 . 0 0 "[ . 1]" 1
124 1 23 THR H 1 23 THR HB 3.600 . 5.600 2.839 2.352 3.819 . 0 0 "[ . 1]" 1
125 1 22 ARG QG 1 23 THR H 3.600 . 5.600 4.252 2.944 4.643 . 0 0 "[ . 1]" 1
126 1 22 ARG HB3 1 23 THR H 3.600 . 5.600 4.012 2.887 4.411 . 0 0 "[ . 1]" 1
127 1 22 ARG HB2 1 23 THR H 3.600 . 5.600 3.789 3.147 4.458 . 0 0 "[ . 1]" 1
128 1 22 ARG HA 1 23 THR H 3.600 . 4.600 3.366 2.505 3.583 . 0 0 "[ . 1]" 1
129 1 22 ARG H 1 23 THR H 2.800 . 3.800 2.786 2.495 3.633 . 0 0 "[ . 1]" 1
130 1 21 PRO HD2 1 23 THR H 3.600 . 5.600 5.241 4.961 6.227 0.627 6 1 "[ .+ 1]" 1
131 1 21 PRO HA 1 23 THR H 3.600 . 5.600 3.672 3.423 3.859 . 0 0 "[ . 1]" 1
132 1 23 THR HA 1 24 THR H 2.500 . 3.300 2.328 2.179 2.503 . 0 0 "[ . 1]" 1
133 1 23 THR H 1 24 THR H 3.600 . 5.600 4.619 4.453 4.688 . 0 0 "[ . 1]" 1
134 1 24 THR H 1 27 ASP HB3 3.600 . 5.600 4.055 2.986 4.825 . 0 0 "[ . 1]" 1
135 1 24 THR H 1 27 ASP HB2 3.600 . 5.600 3.299 2.418 4.702 . 0 0 "[ . 1]" 1
136 1 25 ALA MB 1 44 VAL QG 3.600 . 5.600 3.099 2.520 3.599 . 0 0 "[ . 1]" 1
137 1 25 ALA MB 1 41 ILE MD 3.600 . 5.600 3.865 2.697 4.450 . 0 0 "[ . 1]" 1
138 1 24 THR HA 1 25 ALA H 3.600 . 4.600 2.492 2.225 2.637 . 0 0 "[ . 1]" 1
139 1 25 ALA HA 1 28 LEU QD 3.600 . 5.600 2.477 2.148 3.054 . 0 0 "[ . 1]" 1
140 1 25 ALA HA 1 44 VAL HB 3.600 . 5.600 5.445 4.377 6.243 0.643 5 2 "[ + -1]" 1
141 1 26 LYS H 1 26 LYS QB 3.600 . 5.600 2.264 2.154 2.347 . 0 0 "[ . 1]" 1
142 1 25 ALA MB 1 26 LYS H 3.600 . 5.600 2.896 2.643 3.229 . 0 0 "[ . 1]" 1
143 1 25 ALA H 1 26 LYS H 2.800 . 3.800 2.815 2.761 2.883 . 0 0 "[ . 1]" 1
144 1 27 ASP H 1 27 ASP HB3 3.600 . 5.600 3.114 2.444 3.565 . 0 0 "[ . 1]" 1
145 1 27 ASP H 1 27 ASP HB2 3.600 . 5.600 2.374 2.335 2.419 . 0 0 "[ . 1]" 1
146 1 26 LYS QB 1 27 ASP H 3.600 . 5.600 2.734 2.620 2.981 . 0 0 "[ . 1]" 1
147 1 26 LYS HA 1 27 ASP H 3.600 . 4.600 3.657 3.578 3.677 . 0 0 "[ . 1]" 1
148 1 26 LYS H 1 27 ASP H 2.800 . 3.800 2.855 2.402 2.944 . 0 0 "[ . 1]" 1
149 1 23 THR HA 1 27 ASP H 3.600 . 5.600 5.634 5.082 6.537 0.937 10 1 "[ . +]" 1
150 1 24 THR HA 1 27 ASP HB2 3.600 . 5.600 5.425 4.677 6.266 0.666 8 3 "[ . +-*]" 1
151 1 23 THR MG 1 27 ASP QB 3.600 . 5.600 3.215 2.021 3.915 . 0 0 "[ . 1]" 1
152 1 28 LEU H 1 28 LEU HB3 3.600 . 5.600 3.534 3.448 3.584 . 0 0 "[ . 1]" 1
153 1 28 LEU H 1 28 LEU HB2 3.600 . 5.600 2.273 2.142 2.342 . 0 0 "[ . 1]" 1
154 1 27 ASP HB3 1 28 LEU H 3.600 . 5.600 3.239 2.671 3.688 . 0 0 "[ . 1]" 1
155 1 27 ASP HB2 1 28 LEU H 3.600 . 5.600 3.148 2.493 4.018 . 0 0 "[ . 1]" 1
156 1 27 ASP HA 1 28 LEU H 3.600 . 4.600 3.602 3.520 3.657 . 0 0 "[ . 1]" 1
157 1 27 ASP H 1 28 LEU H 2.800 . 3.800 2.723 2.654 2.828 . 0 0 "[ . 1]" 1
158 1 26 LYS QB 1 28 LEU H 3.600 . 5.600 4.804 4.554 5.012 . 0 0 "[ . 1]" 1
159 1 28 LEU QD 1 44 VAL QG 3.600 . 5.600 2.262 1.888 2.916 . 0 0 "[ . 1]" 1
160 1 13 LEU QD 1 28 LEU QB 3.600 . 5.600 3.346 2.869 3.870 . 0 0 "[ . 1]" 1
161 1 25 ALA HA 1 28 LEU HB3 3.600 . 5.600 4.145 3.542 4.745 . 0 0 "[ . 1]" 1
162 1 28 LEU HB2 1 29 VAL H 3.600 . 5.600 2.855 2.694 3.237 . 0 0 "[ . 1]" 1
163 1 28 LEU H 1 29 VAL H 2.800 . 3.800 2.854 2.660 3.005 . 0 0 "[ . 1]" 1
164 1 26 LYS HA 1 29 VAL H 3.600 . 4.600 3.296 2.695 3.629 . 0 0 "[ . 1]" 1
165 1 26 LYS HA 1 29 VAL HB 3.600 . 5.600 3.602 2.344 5.071 . 0 0 "[ . 1]" 1
166 1 29 VAL HA 1 30 LYS H 3.600 . 4.600 3.639 3.575 3.684 . 0 0 "[ . 1]" 1
167 1 29 VAL H 1 30 LYS H 2.800 . 3.800 2.826 2.700 2.913 . 0 0 "[ . 1]" 1
168 1 28 LEU HB2 1 30 LYS H 3.600 . 5.600 5.344 5.078 5.601 0.001 3 0 "[ . 1]" 1
169 1 27 ASP HA 1 30 LYS H 3.600 . 4.600 3.745 3.447 4.066 . 0 0 "[ . 1]" 1
170 1 26 LYS HA 1 30 LYS H 3.600 . 4.600 4.116 3.898 4.341 . 0 0 "[ . 1]" 1
171 1 27 ASP HA 1 30 LYS QB 3.600 . 5.600 2.959 2.535 3.504 . 0 0 "[ . 1]" 1
172 1 30 LYS H 1 31 MET H 2.800 . 3.800 2.896 2.779 3.116 . 0 0 "[ . 1]" 1
173 1 28 LEU HA 1 31 MET H 3.600 . 4.600 3.472 3.149 3.909 . 0 0 "[ . 1]" 1
174 1 27 ASP HA 1 31 MET H 3.600 . 4.600 4.303 4.034 4.646 0.046 7 0 "[ . 1]" 1
175 1 28 LEU HA 1 31 MET QB 3.600 . 5.600 2.774 2.264 4.200 . 0 0 "[ . 1]" 1
176 1 13 LEU QD 1 31 MET ME 3.600 . 5.600 3.371 2.223 4.152 . 0 0 "[ . 1]" 1
177 1 32 LEU H 1 32 LEU QB 3.600 . 5.600 2.281 2.074 2.583 . 0 0 "[ . 1]" 1
178 1 31 MET HA 1 32 LEU H 3.600 . 4.600 3.594 3.202 3.704 . 0 0 "[ . 1]" 1
179 1 31 MET H 1 32 LEU H 2.800 . 3.800 2.868 2.700 3.108 . 0 0 "[ . 1]" 1
180 1 29 VAL HA 1 32 LEU H 3.600 . 4.600 3.526 3.256 4.143 . 0 0 "[ . 1]" 1
181 1 29 VAL HA 1 32 LEU QB 3.600 . 5.600 2.739 2.287 4.032 . 0 0 "[ . 1]" 1
182 1 9 ASP QB 1 32 LEU QD 3.600 . 5.600 3.205 2.315 4.221 . 0 0 "[ . 1]" 1
183 1 32 LEU QD 1 41 ILE MD 3.600 . 5.600 3.200 2.407 4.070 . 0 0 "[ . 1]" 1
184 1 33 GLU H 1 33 GLU QB 3.600 . 5.600 2.268 2.028 2.575 . 0 0 "[ . 1]" 1
185 1 33 GLU H 1 33 GLU QG 3.600 . 5.600 3.163 2.165 4.038 . 0 0 "[ . 1]" 1
186 1 32 LEU QB 1 33 GLU H 3.600 . 5.600 2.680 2.482 3.694 . 0 0 "[ . 1]" 1
187 1 32 LEU H 1 33 GLU H 2.800 . 3.800 2.742 1.876 2.938 . 0 0 "[ . 1]" 1
188 1 32 LEU HG 1 33 GLU H 3.600 . 5.600 4.262 2.426 5.248 . 0 0 "[ . 1]" 1
189 1 30 LYS HA 1 33 GLU H 3.600 . 4.600 3.664 3.453 3.930 . 0 0 "[ . 1]" 1
190 1 29 VAL HA 1 33 GLU H 3.600 . 4.600 3.858 3.487 4.121 . 0 0 "[ . 1]" 1
191 1 34 GLU H 1 34 GLU QB 3.600 . 5.600 2.208 2.169 2.335 . 0 0 "[ . 1]" 1
192 1 34 GLU H 1 34 GLU QG 3.600 . 5.600 3.670 2.358 4.034 . 0 0 "[ . 1]" 1
193 1 33 GLU H 1 34 GLU H 2.800 . 3.800 2.817 2.723 2.864 . 0 0 "[ . 1]" 1
194 1 31 MET HA 1 34 GLU H 3.600 . 4.600 3.607 3.278 4.025 . 0 0 "[ . 1]" 1
195 1 34 GLU HA 1 34 GLU QG 3.600 . 5.600 2.609 2.434 3.068 . 0 0 "[ . 1]" 1
196 1 30 LYS HA 1 34 GLU QB 3.600 . 5.600 4.492 4.188 4.959 . 0 0 "[ . 1]" 1
197 1 34 GLU HA 1 35 THR H 3.600 . 4.600 3.614 3.362 3.703 . 0 0 "[ . 1]" 1
198 1 34 GLU H 1 35 THR H 2.800 . 3.800 2.828 2.778 2.955 . 0 0 "[ . 1]" 1
199 1 31 MET HA 1 35 THR H 3.600 . 4.600 4.075 3.837 5.084 0.484 3 0 "[ . 1]" 1
200 1 35 THR HA 1 36 GLY H 3.600 . 4.600 3.552 3.193 3.635 . 0 0 "[ . 1]" 1
201 1 35 THR H 1 36 GLY H 2.800 . 3.800 2.684 2.112 2.833 . 0 0 "[ . 1]" 1
202 1 37 THR H 1 37 THR MG 3.600 . 5.600 3.506 2.023 3.871 . 0 0 "[ . 1]" 1
203 1 37 THR H 1 37 THR HB 3.600 . 5.600 2.621 2.431 3.263 . 0 0 "[ . 1]" 1
204 1 36 GLY H 1 37 THR H 2.800 . 3.800 2.389 2.065 2.892 . 0 0 "[ . 1]" 1
205 1 35 THR H 1 37 THR H 3.600 . 5.600 4.362 3.425 4.659 . 0 0 "[ . 1]" 1
206 1 37 THR MG 1 39 VAL QG 3.600 . 5.600 2.262 1.958 3.154 . 0 0 "[ . 1]" 1
207 1 38 LYS H 1 38 LYS QG 3.600 . 5.600 2.717 2.446 4.009 . 0 0 "[ . 1]" 1
208 1 38 LYS H 1 38 LYS QB 3.600 . 5.600 2.358 2.270 2.432 . 0 0 "[ . 1]" 1
209 1 37 THR MG 1 38 LYS H 3.600 . 5.600 2.919 2.571 3.805 . 0 0 "[ . 1]" 1
210 1 39 VAL H 1 39 VAL HB 3.600 . 5.600 2.878 2.481 3.864 . 0 0 "[ . 1]" 1
211 1 39 VAL H 1 39 VAL QG 3.600 . 5.600 2.700 2.194 2.890 . 0 0 "[ . 1]" 1
212 1 38 LYS H 1 39 VAL H 3.600 . 5.600 4.313 3.875 4.579 . 0 0 "[ . 1]" 1
213 1 38 LYS QB 1 39 VAL H 3.600 . 5.600 3.546 3.135 4.069 . 0 0 "[ . 1]" 1
214 1 38 LYS QG 1 39 VAL H 3.600 . 5.600 4.399 3.487 4.959 . 0 0 "[ . 1]" 1
215 1 37 THR HA 1 39 VAL H 3.600 . 5.600 5.640 4.804 6.079 0.479 9 0 "[ . 1]" 1
216 1 37 THR H 1 39 VAL H 3.600 . 5.600 5.859 5.039 6.414 0.814 10 3 "[ - . *+]" 1
217 1 38 LYS HA 1 39 VAL H 3.600 . 4.600 2.214 2.128 2.388 . 0 0 "[ . 1]" 1
218 1 37 THR MG 1 39 VAL H 3.600 . 5.600 4.054 3.569 4.662 . 0 0 "[ . 1]" 1
219 1 32 LEU QD 1 39 VAL HB 3.600 . 5.600 2.414 1.866 4.265 . 0 0 "[ . 1]" 1
220 1 40 SER H 1 40 SER QB 3.600 . 5.600 2.362 2.227 2.569 . 0 0 "[ . 1]" 1
221 1 39 VAL HA 1 40 SER H 3.600 . 4.600 2.327 2.184 2.517 . 0 0 "[ . 1]" 1
222 1 39 VAL HB 1 40 SER H 3.600 . 5.600 3.886 2.499 4.288 . 0 0 "[ . 1]" 1
223 1 39 VAL QG 1 40 SER H 3.600 . 5.600 2.749 2.569 3.266 . 0 0 "[ . 1]" 1
224 1 40 SER H 1 41 ILE QG 3.600 . 5.600 6.015 5.801 6.184 0.584 10 2 "[- . +]" 1
225 1 40 SER H 1 43 THR H 3.600 . 5.600 4.811 4.142 5.337 . 0 0 "[ . 1]" 1
226 1 40 SER H 1 44 VAL H 3.600 . 5.600 5.314 4.905 5.730 0.130 9 0 "[ . 1]" 1
227 1 41 ILE H 1 41 ILE MD 3.600 . 5.600 3.198 2.651 3.346 . 0 0 "[ . 1]" 1
228 1 41 ILE H 1 41 ILE QG 3.600 . 5.600 2.154 1.910 2.226 . 0 0 "[ . 1]" 1
229 1 41 ILE H 1 41 ILE HB 3.600 . 5.600 2.349 2.267 2.717 . 0 0 "[ . 1]" 1
230 1 40 SER QB 1 41 ILE H 3.600 . 5.600 3.189 2.510 3.846 . 0 0 "[ . 1]" 1
231 1 40 SER HA 1 41 ILE H 3.600 . 4.600 2.273 2.139 2.406 . 0 0 "[ . 1]" 1
232 1 26 LYS HA 1 41 ILE MD 3.600 . 5.600 5.277 4.646 5.757 0.157 5 0 "[ . 1]" 1
233 1 41 ILE HA 1 44 VAL HB 3.600 . 4.600 3.670 2.494 5.312 0.712 2 3 "[ + -. *]" 1
234 1 42 SER H 1 42 SER HB2 3.600 . 5.600 2.701 2.460 3.624 . 0 0 "[ . 1]" 1
235 1 42 SER H 1 42 SER HB3 3.600 . 5.600 2.926 2.432 3.598 . 0 0 "[ . 1]" 1
236 1 41 ILE MD 1 42 SER H 3.600 . 5.600 4.803 4.620 4.873 . 0 0 "[ . 1]" 1
237 1 41 ILE QG 1 42 SER H 3.600 . 5.600 4.220 4.023 4.351 . 0 0 "[ . 1]" 1
238 1 41 ILE HB 1 42 SER H 3.600 . 5.600 2.795 2.669 2.942 . 0 0 "[ . 1]" 1
239 1 41 ILE HA 1 42 SER H 3.600 . 4.600 3.597 3.522 3.632 . 0 0 "[ . 1]" 1
240 1 41 ILE H 1 42 SER H 2.800 . 3.800 2.757 2.672 2.849 . 0 0 "[ . 1]" 1
241 1 42 SER H 1 44 VAL H 2.800 . 3.800 4.381 4.191 4.521 0.721 2 8 "[-+**.* ***]" 1
242 1 43 THR H 1 43 THR MG 3.600 . 5.600 2.572 1.965 3.783 . 0 0 "[ . 1]" 1
243 1 43 THR H 1 43 THR HB 3.600 . 5.600 2.976 2.427 3.624 . 0 0 "[ . 1]" 1
244 1 42 SER HB3 1 43 THR H 3.600 . 5.600 3.416 2.676 4.280 . 0 0 "[ . 1]" 1
245 1 42 SER HB2 1 43 THR H 3.600 . 5.600 3.507 2.554 4.368 . 0 0 "[ . 1]" 1
246 1 42 SER HA 1 43 THR H 3.600 . 4.600 3.641 3.487 3.687 . 0 0 "[ . 1]" 1
247 1 42 SER H 1 43 THR H 2.800 . 3.800 2.884 2.719 2.999 . 0 0 "[ . 1]" 1
248 1 41 ILE H 1 43 THR H 3.600 . 4.600 4.543 4.344 4.805 0.205 7 0 "[ . 1]" 1
249 1 43 THR HA 1 46 ARG QB 3.600 . 5.600 2.636 2.166 3.217 . 0 0 "[ . 1]" 1
250 1 43 THR HA 1 46 ARG QG 3.600 . 5.600 3.796 2.874 4.732 . 0 0 "[ . 1]" 1
251 1 44 VAL H 1 44 VAL HB 3.600 . 5.600 2.883 2.300 3.680 . 0 0 "[ . 1]" 1
252 1 43 THR MG 1 44 VAL H 3.600 . 5.600 3.353 2.372 4.321 . 0 0 "[ . 1]" 1
253 1 43 THR HA 1 44 VAL H 3.600 . 4.600 3.640 3.604 3.708 . 0 0 "[ . 1]" 1
254 1 43 THR H 1 44 VAL H 2.800 . 3.800 2.769 2.323 2.965 . 0 0 "[ . 1]" 1
255 1 41 ILE HA 1 44 VAL H 3.600 . 4.600 3.566 3.352 3.799 . 0 0 "[ . 1]" 1
256 1 45 LYS H 1 45 LYS QB 3.600 . 5.600 2.238 2.062 2.568 . 0 0 "[ . 1]" 1
257 1 45 LYS H 1 45 LYS QG 3.600 . 5.600 3.272 2.243 3.998 . 0 0 "[ . 1]" 1
258 1 45 LYS QB 1 45 LYS QE 3.600 . 5.600 3.006 2.184 3.973 . 0 0 "[ . 1]" 1
259 1 44 VAL HB 1 45 LYS H 3.600 . 5.600 3.150 2.600 3.947 . 0 0 "[ . 1]" 1
260 1 44 VAL QG 1 45 LYS H 3.600 . 5.600 2.844 2.290 3.234 . 0 0 "[ . 1]" 1
261 1 44 VAL HA 1 45 LYS H 3.600 . 4.600 3.634 3.584 3.697 . 0 0 "[ . 1]" 1
262 1 44 VAL H 1 45 LYS H 2.800 . 3.800 2.800 2.670 2.902 . 0 0 "[ . 1]" 1
263 1 42 SER HA 1 45 LYS QB 3.600 . 5.600 2.784 2.375 4.226 . 0 0 "[ . 1]" 1
264 1 25 ALA MB 1 45 LYS QE 3.600 . 5.600 3.403 2.311 4.826 . 0 0 "[ . 1]" 1
265 1 46 ARG H 1 46 ARG QG 3.600 . 5.600 2.880 2.306 3.990 . 0 0 "[ . 1]" 1
266 1 46 ARG H 1 46 ARG QB 3.600 . 5.600 2.308 2.151 2.589 . 0 0 "[ . 1]" 1
267 1 45 LYS HA 1 46 ARG H 3.600 . 4.600 3.604 3.463 3.664 . 0 0 "[ . 1]" 1
268 1 45 LYS H 1 46 ARG H 2.800 . 3.800 2.832 2.771 2.927 . 0 0 "[ . 1]" 1
269 1 44 VAL H 1 46 ARG H 2.800 . 4.800 4.300 4.114 4.598 . 0 0 "[ . 1]" 1
270 1 47 VAL H 1 47 VAL QG 3.600 . 5.600 2.246 2.150 2.312 . 0 0 "[ . 1]" 1
271 1 47 VAL H 1 47 VAL HB 3.600 . 5.600 2.402 2.321 2.534 . 0 0 "[ . 1]" 1
272 1 46 ARG QB 1 47 VAL H 3.600 . 5.600 2.698 2.461 2.818 . 0 0 "[ . 1]" 1
273 1 46 ARG HA 1 47 VAL H 3.600 . 4.600 3.666 3.571 3.729 . 0 0 "[ . 1]" 1
274 1 46 ARG H 1 47 VAL H 2.800 . 3.800 2.873 2.317 3.029 . 0 0 "[ . 1]" 1
275 1 44 VAL HA 1 47 VAL H 3.600 . 4.600 3.442 3.026 3.688 . 0 0 "[ . 1]" 1
276 1 46 ARG QG 1 47 VAL H 3.600 . 5.600 4.160 3.678 4.533 . 0 0 "[ . 1]" 1
277 1 44 VAL HA 1 47 VAL HB 3.600 . 5.600 3.192 2.439 4.308 . 0 0 "[ . 1]" 1
278 1 44 VAL H 1 47 VAL H 2.800 . 4.800 4.853 4.751 5.006 0.206 4 0 "[ . 1]" 1
279 1 13 LEU QD 1 47 VAL MG1 3.600 . 5.600 2.506 2.104 3.240 . 0 0 "[ . 1]" 1
280 1 48 LEU H 1 48 LEU QB 3.600 . 5.600 2.295 2.133 2.440 . 0 0 "[ . 1]" 1
281 1 47 VAL HB 1 48 LEU H 3.600 . 5.600 3.141 2.547 4.210 . 0 0 "[ . 1]" 1
282 1 47 VAL HA 1 48 LEU H 3.600 . 4.600 3.670 3.599 3.721 . 0 0 "[ . 1]" 1
283 1 47 VAL H 1 48 LEU H 2.800 . 3.800 2.871 2.733 2.971 . 0 0 "[ . 1]" 1
284 1 44 VAL QG 1 48 LEU MD1 3.600 . 5.600 2.861 2.127 3.527 . 0 0 "[ . 1]" 1
285 1 25 ALA MB 1 48 LEU MD1 3.600 . 5.600 3.091 2.345 4.610 . 0 0 "[ . 1]" 1
286 1 49 TYR H 1 49 TYR QB 3.600 . 5.600 2.212 2.167 2.375 . 0 0 "[ . 1]" 1
287 1 48 LEU QB 1 49 TYR H 3.600 . 5.600 2.586 2.403 2.727 . 0 0 "[ . 1]" 1
288 1 48 LEU H 1 49 TYR H 2.800 . 3.800 2.903 2.846 3.016 . 0 0 "[ . 1]" 1
289 1 46 ARG HA 1 49 TYR H 3.600 . 4.600 3.394 3.233 3.817 . 0 0 "[ . 1]" 1
290 1 46 ARG HA 1 49 TYR QB 3.600 . 5.600 2.591 2.252 3.316 . 0 0 "[ . 1]" 1
291 1 49 TYR QB 1 50 ARG H 3.600 . 5.600 2.701 2.585 2.909 . 0 0 "[ . 1]" 1
292 1 49 TYR HA 1 50 ARG H 3.600 . 4.600 3.646 3.614 3.681 . 0 0 "[ . 1]" 1
293 1 47 VAL HA 1 50 ARG H 3.600 . 4.600 3.475 3.058 3.718 . 0 0 "[ . 1]" 1
294 1 47 VAL HA 1 50 ARG QB 3.600 . 5.600 2.743 2.334 3.086 . 0 0 "[ . 1]" 1
295 1 49 TYR H 1 50 ARG H 3.600 . 4.600 2.861 2.817 3.006 . 0 0 "[ . 1]" 1
296 1 49 TYR QD 1 50 ARG H 3.600 . 5.600 4.062 3.525 4.753 . 0 0 "[ . 1]" 1
297 1 47 VAL H 1 50 ARG H 3.600 . 5.600 4.744 4.615 4.829 . 0 0 "[ . 1]" 1
298 1 50 ARG H 1 51 HIS H 3.600 . 4.600 2.894 2.775 3.039 . 0 0 "[ . 1]" 1
299 1 48 LEU HA 1 51 HIS QB 3.600 . 5.600 3.085 2.772 4.505 . 0 0 "[ . 1]" 1
300 1 52 ASN H 1 52 ASN HB3 3.600 . 5.600 3.135 2.461 3.591 . 0 0 "[ . 1]" 1
301 1 52 ASN H 1 52 ASN HB2 3.600 . 5.600 2.346 2.275 2.415 . 0 0 "[ . 1]" 1
302 1 49 TYR HA 1 52 ASN QB 3.600 . 5.600 2.691 2.408 3.175 . 0 0 "[ . 1]" 1
303 1 52 ASN QB 1 52 ASN HD22 3.600 . 5.600 2.690 2.207 3.408 . 0 0 "[ . 1]" 1
304 1 52 ASN H 1 53 LEU H 3.600 . 4.600 2.859 2.783 2.986 . 0 0 "[ . 1]" 1
305 1 53 LEU H 1 53 LEU QD 3.600 . 5.600 3.441 2.343 3.782 . 0 0 "[ . 1]" 1
306 1 53 LEU H 1 53 LEU QB 3.600 . 5.600 2.165 2.122 2.236 . 0 0 "[ . 1]" 1
307 1 50 ARG HA 1 53 LEU H 3.600 . 5.600 3.503 3.212 3.832 . 0 0 "[ . 1]" 1
308 1 52 ASN HA 1 53 LEU H 3.600 . 4.600 3.661 3.613 3.706 . 0 0 "[ . 1]" 1
309 1 50 ARG HA 1 53 LEU QB 3.600 . 5.600 2.745 2.424 3.345 . 0 0 "[ . 1]" 1
310 1 54 LYS H 1 54 LYS QG 3.600 . 5.600 3.608 2.281 4.325 . 0 0 "[ . 1]" 1
311 1 54 LYS H 1 54 LYS QD 3.600 . 5.600 4.635 4.283 5.062 . 0 0 "[ . 1]" 1
312 1 54 LYS H 1 54 LYS QB 3.600 . 5.600 2.651 2.371 3.227 . 0 0 "[ . 1]" 1
313 1 54 LYS QG 1 55 GLY H 3.600 . 5.600 3.487 2.729 4.714 . 0 0 "[ . 1]" 1
314 1 54 LYS QD 1 55 GLY H 3.600 . 5.600 4.686 2.539 5.206 . 0 0 "[ . 1]" 1
315 1 54 LYS QB 1 55 GLY H 3.600 . 5.600 3.781 3.193 4.038 . 0 0 "[ . 1]" 1
316 1 54 LYS HA 1 55 GLY H 3.600 . 4.600 2.440 2.127 3.396 . 0 0 "[ . 1]" 1
317 1 53 LEU HA 1 55 GLY H 3.600 . 4.600 5.833 4.843 6.282 1.682 6 8 "[-* **+** *]" 1
318 1 54 LYS H 1 55 GLY H 3.600 . 4.600 3.898 2.184 4.403 . 0 0 "[ . 1]" 1
319 1 56 ARG H 1 56 ARG QB 3.600 . 5.600 2.528 2.146 2.926 . 0 0 "[ . 1]" 1
320 1 55 GLY HA3 1 56 ARG H 3.600 . 4.600 3.465 3.076 3.639 . 0 0 "[ . 1]" 1
321 1 55 GLY HA2 1 56 ARG H 3.600 . 4.600 2.311 2.019 2.835 . 0 0 "[ . 1]" 1
322 1 55 GLY H 1 56 ARG H 3.600 . 4.600 4.032 3.185 4.486 . 0 0 "[ . 1]" 1
323 1 54 LYS H 1 56 ARG H 3.600 . 5.600 5.297 4.400 6.453 0.853 1 2 "[+ . -1]" 1
324 1 54 LYS QD 1 56 ARG H 3.600 . 5.600 4.763 3.849 5.615 0.015 3 0 "[ . 1]" 1
325 1 54 LYS QB 1 56 ARG H 3.600 . 5.600 4.492 3.893 5.297 . 0 0 "[ . 1]" 1
326 1 57 SER H 1 57 SER QB 3.600 . 5.600 2.622 2.185 2.967 . 0 0 "[ . 1]" 1
327 1 56 ARG HA 1 57 SER H 3.600 . 4.600 2.559 2.054 3.596 . 0 0 "[ . 1]" 1
328 1 56 ARG QB 1 57 SER H 3.600 . 5.600 3.346 2.273 4.014 . 0 0 "[ . 1]" 1
329 1 57 SER QB 1 58 ALA H 3.600 . 5.600 3.425 2.513 4.103 . 0 0 "[ . 1]" 1
330 1 57 SER HA 1 58 ALA H 3.600 . 4.600 2.844 2.210 3.624 . 0 0 "[ . 1]" 1
331 1 57 SER H 1 58 ALA H 3.600 . 4.600 3.572 1.948 4.694 0.094 6 0 "[ . 1]" 1
332 1 59 ARG H 1 59 ARG QD 3.600 . 5.600 4.488 2.403 5.562 . 0 0 "[ . 1]" 1
333 1 59 ARG H 1 59 ARG QG 3.600 . 5.600 3.348 2.479 4.241 . 0 0 "[ . 1]" 1
334 1 59 ARG H 1 59 ARG QB 3.600 . 5.600 2.839 2.299 3.455 . 0 0 "[ . 1]" 1
335 1 58 ALA MB 1 59 ARG H 3.600 . 5.600 2.774 1.838 3.817 . 0 0 "[ . 1]" 1
336 1 58 ALA HA 1 59 ARG H 3.600 . 4.600 3.135 2.184 3.670 . 0 0 "[ . 1]" 1
337 1 60 LYS H 1 60 LYS QG 3.600 . 5.600 2.979 2.476 4.030 . 0 0 "[ . 1]" 1
338 1 60 LYS H 1 60 LYS QB 3.600 . 5.600 2.732 2.185 3.592 . 0 0 "[ . 1]" 1
339 1 59 ARG HA 1 60 LYS H 3.600 . 4.600 2.561 2.164 3.632 . 0 0 "[ . 1]" 1
340 1 62 GLU H 1 62 GLU HB3 3.600 . 5.600 2.996 2.429 4.095 . 0 0 "[ . 1]" 1
341 1 62 GLU H 1 62 GLU HB2 3.600 . 5.600 2.703 2.302 3.660 . 0 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 47
_Distance_constraint_stats_list.Viol_count 44
_Distance_constraint_stats_list.Viol_total 151.300
_Distance_constraint_stats_list.Viol_max 1.149
_Distance_constraint_stats_list.Viol_rms 0.1421
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0322
_Distance_constraint_stats_list.Viol_average_violations_only 0.3439
_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 8 ARG 4.954 1.149 8 3 "[ .* +-1]"
1 9 ASP 0.018 0.018 3 0 "[ . 1]"
1 10 GLU 0.001 0.001 2 0 "[ . 1]"
1 11 ARG 0.727 0.423 3 0 "[ . 1]"
1 12 THR 4.954 1.149 8 3 "[ .* +-1]"
1 13 LEU 0.031 0.018 3 0 "[ . 1]"
1 14 VAL 0.259 0.149 4 0 "[ . 1]"
1 15 ARG 0.727 0.423 3 0 "[ . 1]"
1 16 LYS 0.000 0.000 . 0 "[ . 1]"
1 17 VAL 0.012 0.012 5 0 "[ . 1]"
1 18 GLN 0.258 0.149 4 0 "[ . 1]"
1 19 ILE 0.000 0.000 . 0 "[ . 1]"
1 25 ALA 0.000 0.000 . 0 "[ . 1]"
1 26 LYS 0.159 0.159 5 0 "[ . 1]"
1 27 ASP 0.188 0.188 7 0 "[ . 1]"
1 28 LEU 0.477 0.477 3 0 "[ . 1]"
1 29 VAL 0.000 0.000 . 0 "[ . 1]"
1 30 LYS 0.180 0.159 5 0 "[ . 1]"
1 31 MET 0.188 0.188 7 0 "[ . 1]"
1 32 LEU 0.477 0.477 3 0 "[ . 1]"
1 33 GLU 0.000 0.000 . 0 "[ . 1]"
1 34 GLU 0.021 0.021 5 0 "[ . 1]"
1 41 ILE 0.000 0.000 . 0 "[ . 1]"
1 42 SER 2.142 1.093 3 1 "[ + . 1]"
1 43 THR 0.000 0.000 . 0 "[ . 1]"
1 45 LYS 0.282 0.184 3 0 "[ . 1]"
1 46 ARG 2.179 1.093 3 1 "[ + . 1]"
1 47 VAL 0.074 0.074 6 0 "[ . 1]"
1 48 LEU 1.067 0.617 6 1 "[ .+ 1]"
1 49 TYR 0.282 0.184 3 0 "[ . 1]"
1 50 ARG 0.158 0.037 8 0 "[ . 1]"
1 51 HIS 4.665 0.858 8 5 "[ * **-+ 1]"
1 52 ASN 1.067 0.617 6 1 "[ .+ 1]"
1 53 LEU 0.000 0.000 . 0 "[ . 1]"
1 54 LYS 0.121 0.035 10 0 "[ . 1]"
1 55 GLY 4.591 0.858 8 5 "[ * **-+ 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 15 ARG O 1 19 ILE H 2.150 . 2.700 2.076 1.890 2.554 . 0 0 "[ . 1]" 2
2 1 15 ARG O 1 19 ILE N 2.900 2.500 3.500 3.029 2.874 3.317 . 0 0 "[ . 1]" 2
3 1 14 VAL O 1 18 GLN H 2.150 . 2.700 2.209 1.831 2.692 . 0 0 "[ . 1]" 2
4 1 14 VAL O 1 18 GLN N 2.900 2.500 3.500 3.166 2.804 3.649 0.149 4 0 "[ . 1]" 2
5 1 13 LEU O 1 17 VAL H 2.150 . 2.700 2.113 1.877 2.535 . 0 0 "[ . 1]" 2
6 1 13 LEU O 1 17 VAL N 2.900 2.500 3.500 3.093 2.863 3.512 0.012 5 0 "[ . 1]" 2
7 1 12 THR O 1 16 LYS H 2.150 . 2.700 1.980 1.804 2.244 . 0 0 "[ . 1]" 2
8 1 12 THR O 1 16 LYS N 2.900 2.500 3.500 2.946 2.769 3.230 . 0 0 "[ . 1]" 2
9 1 11 ARG O 1 15 ARG H 2.150 . 2.700 2.209 1.876 3.003 0.303 3 0 "[ . 1]" 2
10 1 11 ARG O 1 15 ARG N 2.900 2.500 3.500 3.176 2.830 3.923 0.423 3 0 "[ . 1]" 2
11 1 10 GLU O 1 14 VAL H 2.150 . 2.700 1.940 1.799 2.100 0.001 2 0 "[ . 1]" 2
12 1 10 GLU O 1 14 VAL N 2.900 2.500 3.500 2.921 2.790 3.084 . 0 0 "[ . 1]" 2
13 1 9 ASP O 1 13 LEU H 2.150 . 2.700 1.927 1.782 2.119 0.018 3 0 "[ . 1]" 2
14 1 9 ASP O 1 13 LEU N 2.900 2.500 3.500 2.887 2.765 3.085 . 0 0 "[ . 1]" 2
15 1 8 ARG O 1 12 THR H 2.150 . 2.700 2.694 1.912 3.702 1.002 8 1 "[ . + 1]" 2
16 1 8 ARG O 1 12 THR N 2.900 2.500 3.500 3.611 2.906 4.649 1.149 8 3 "[ .* +-1]" 2
17 1 30 LYS O 1 34 GLU H 2.150 . 2.700 2.000 1.779 2.343 0.021 5 0 "[ . 1]" 2
18 1 30 LYS O 1 34 GLU N 2.900 2.500 3.500 2.962 2.739 3.313 . 0 0 "[ . 1]" 2
19 1 29 VAL O 1 33 GLU H 2.150 . 2.700 1.952 1.811 2.216 . 0 0 "[ . 1]" 2
20 1 29 VAL O 1 33 GLU N 2.900 2.500 3.500 2.932 2.798 3.188 . 0 0 "[ . 1]" 2
21 1 28 LEU O 1 32 LEU H 2.150 . 2.700 2.059 1.823 3.177 0.477 3 0 "[ . 1]" 2
22 1 28 LEU O 1 32 LEU N 2.900 2.500 3.500 2.955 2.804 3.453 . 0 0 "[ . 1]" 2
23 1 27 ASP O 1 31 MET H 2.150 . 2.700 2.191 1.968 2.696 . 0 0 "[ . 1]" 2
24 1 27 ASP O 1 31 MET N 2.900 2.500 3.500 3.162 2.937 3.688 0.188 7 0 "[ . 1]" 2
25 1 26 LYS O 1 30 LYS H 2.150 . 2.700 2.283 1.888 2.674 . 0 0 "[ . 1]" 2
26 1 26 LYS O 1 30 LYS N 2.900 2.500 3.500 3.256 2.868 3.659 0.159 5 0 "[ . 1]" 2
27 1 25 ALA O 1 29 VAL H 2.150 . 2.700 2.014 1.896 2.363 . 0 0 "[ . 1]" 2
28 1 25 ALA O 1 29 VAL N 2.900 2.500 3.500 2.929 2.819 3.083 . 0 0 "[ . 1]" 2
29 1 51 HIS O 1 55 GLY N 2.900 2.500 3.500 3.860 2.828 4.358 0.858 8 5 "[ * **-+ 1]" 2
30 1 50 ARG O 1 54 LYS H 2.150 . 2.700 1.893 1.765 2.185 0.035 10 0 "[ . 1]" 2
31 1 50 ARG O 1 54 LYS N 2.900 2.500 3.500 2.855 2.741 3.111 . 0 0 "[ . 1]" 2
32 1 49 TYR O 1 53 LEU H 2.150 . 2.700 1.953 1.805 2.075 . 0 0 "[ . 1]" 2
33 1 49 TYR O 1 53 LEU N 2.900 2.500 3.500 2.920 2.787 3.036 . 0 0 "[ . 1]" 2
34 1 48 LEU O 1 52 ASN H 2.150 . 2.700 2.071 1.826 3.150 0.450 6 0 "[ . 1]" 2
35 1 48 LEU O 1 52 ASN N 2.900 2.500 3.500 3.041 2.813 4.117 0.617 6 1 "[ .+ 1]" 2
36 1 47 VAL O 1 51 HIS H 2.150 . 2.700 2.070 1.875 2.590 . 0 0 "[ . 1]" 2
37 1 47 VAL O 1 51 HIS N 2.900 2.500 3.500 3.051 2.861 3.574 0.074 6 0 "[ . 1]" 2
38 1 46 ARG O 1 50 ARG H 2.150 . 2.700 1.870 1.763 2.013 0.037 8 0 "[ . 1]" 2
39 1 46 ARG O 1 50 ARG N 2.900 2.500 3.500 2.845 2.745 2.966 . 0 0 "[ . 1]" 2
40 1 45 LYS O 1 49 TYR H 2.150 . 2.700 2.118 1.811 2.756 0.056 3 0 "[ . 1]" 2
41 1 45 LYS O 1 49 TYR N 2.900 2.500 3.500 3.079 2.752 3.684 0.184 3 0 "[ . 1]" 2
42 1 43 THR O 1 47 VAL H 2.150 . 2.700 2.091 1.982 2.277 . 0 0 "[ . 1]" 2
43 1 43 THR O 1 47 VAL N 2.900 2.500 3.500 3.046 2.940 3.170 . 0 0 "[ . 1]" 2
44 1 42 SER O 1 46 ARG H 2.150 . 2.700 2.218 1.867 3.793 1.093 3 1 "[ + . 1]" 2
45 1 42 SER O 1 46 ARG N 2.900 2.500 3.500 3.146 2.805 4.453 0.953 3 1 "[ + . 1]" 2
46 1 41 ILE O 1 45 LYS H 2.150 . 2.700 2.034 1.838 2.488 . 0 0 "[ . 1]" 2
47 1 41 ILE O 1 45 LYS N 2.900 2.500 3.500 3.003 2.795 3.476 . 0 0 "[ . 1]" 2
stop_
save_
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