NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
440758 |
2k9i   |
15987 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2k9i
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 65
_Distance_constraint_stats_list.Viol_count 259
_Distance_constraint_stats_list.Viol_total 917.980
_Distance_constraint_stats_list.Viol_max 0.771
_Distance_constraint_stats_list.Viol_rms 0.0992
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0353
_Distance_constraint_stats_list.Viol_average_violations_only 0.1772
_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 10 ILE 1.429 0.464 14 0 "[ . 1 . 2]"
1 12 LEU 5.479 0.627 16 1 "[ . 1 .+ 2]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 TYR 13.879 0.771 2 7 "[ +* .* - 1 * ** 2]"
1 16 ILE 3.057 0.274 14 0 "[ . 1 . 2]"
1 18 GLN 0.166 0.120 11 0 "[ . 1 . 2]"
1 20 TRP 3.184 0.274 14 0 "[ . 1 . 2]"
1 25 MET 0.006 0.006 12 0 "[ . 1 . 2]"
1 28 ALA 0.030 0.030 6 0 "[ . 1 . 2]"
1 33 LEU 0.408 0.172 12 0 "[ . 1 . 2]"
1 35 LEU 0.006 0.006 12 0 "[ . 1 . 2]"
1 37 ASP 0.378 0.172 12 0 "[ . 1 . 2]"
1 39 CYS 8.684 0.471 13 0 "[ . 1 . 2]"
1 40 ARG 4.340 0.387 1 0 "[ . 1 . 2]"
1 41 LEU 0.975 0.489 4 0 "[ . 1 . 2]"
1 42 ALA 5.920 0.672 11 1 "[ . 1+ . 2]"
1 43 ILE 0.018 0.018 7 0 "[ . 1 . 2]"
1 44 LYS 0.476 0.076 5 0 "[ . 1 . 2]"
1 46 TYR 0.831 0.401 10 0 "[ . 1 . 2]"
1 47 LEU 0.494 0.076 5 0 "[ . 1 . 2]"
2 9 GLY 0.166 0.120 11 0 "[ . 1 . 2]"
2 10 ILE 4.564 0.740 3 3 "[ *+ .- 1 . 2]"
2 11 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 12 LEU 9.315 0.771 2 5 "[ + . - 1 * ** 2]"
2 13 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 14 VAL 0.325 0.163 18 0 "[ . 1 . 2]"
2 15 TYR 6.583 0.627 16 1 "[ . 1 .+ 2]"
2 16 ILE 3.298 0.297 10 0 "[ . 1 . 2]"
2 18 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
2 20 TRP 3.298 0.297 10 0 "[ . 1 . 2]"
2 25 MET 0.000 0.000 . 0 "[ . 1 . 2]"
2 28 ALA 0.105 0.081 2 0 "[ . 1 . 2]"
2 33 LEU 0.495 0.118 3 0 "[ . 1 . 2]"
2 35 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 37 ASP 0.389 0.118 3 0 "[ . 1 . 2]"
2 39 CYS 4.614 0.387 1 0 "[ . 1 . 2]"
2 40 ARG 4.635 0.471 13 0 "[ . 1 . 2]"
2 41 LEU 0.773 0.401 10 0 "[ . 1 . 2]"
2 42 ALA 0.059 0.059 10 0 "[ . 1 . 2]"
2 43 ILE 0.008 0.008 9 0 "[ . 1 . 2]"
2 44 LYS 0.204 0.036 17 0 "[ . 1 . 2]"
2 46 TYR 2.993 0.672 11 1 "[ . 1+ . 2]"
2 47 LEU 0.212 0.036 17 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 12 LEU H 2 14 VAL H 1.800 . 4.800 3.448 2.777 4.026 . 0 0 "[ . 1 . 2]" 1
2 1 14 VAL H 2 12 LEU H 1.800 . 4.800 3.223 2.752 3.812 . 0 0 "[ . 1 . 2]" 1
3 1 12 LEU H 2 15 TYR HA 1.800 . 4.000 3.924 3.301 4.627 0.627 16 1 "[ . 1 .+ 2]" 1
4 1 12 LEU H 2 14 VAL MG2 1.800 . 5.500 5.168 4.371 5.663 0.163 18 0 "[ . 1 . 2]" 1
5 1 14 VAL H 2 13 GLY HA2 1.800 . 4.800 3.454 2.965 4.422 . 0 0 "[ . 1 . 2]" 1
6 1 40 ARG H 2 39 CYS HB2 1.800 . 5.500 5.692 5.331 5.887 0.387 1 0 "[ . 1 . 2]" 1
7 1 40 ARG H 2 39 CYS HB3 1.800 . 5.500 5.067 3.968 5.698 0.198 13 0 "[ . 1 . 2]" 1
8 1 15 TYR H 2 12 LEU MD2 1.800 . 5.500 3.994 3.438 4.791 . 0 0 "[ . 1 . 2]" 1
9 1 46 TYR QD 2 42 ALA HA 1.800 . 4.000 2.409 2.003 2.958 . 0 0 "[ . 1 . 2]" 1
10 1 46 TYR QE 2 42 ALA HA 1.800 . 4.000 3.736 3.322 4.059 0.059 10 0 "[ . 1 . 2]" 1
11 1 46 TYR QD 2 42 ALA MB 1.800 . 4.800 2.958 2.578 3.331 . 0 0 "[ . 1 . 2]" 1
12 1 46 TYR QE 2 41 LEU HB3 1.800 . 4.800 4.422 3.539 5.201 0.401 10 0 "[ . 1 . 2]" 1
13 1 15 TYR QE 2 10 ILE MD 1.800 . 4.800 4.964 4.090 5.540 0.740 3 3 "[ *+ .- 1 . 2]" 1
14 1 15 TYR QE 2 12 LEU MD2 1.800 . 4.800 5.207 4.983 5.571 0.771 2 5 "[ + . - 1 * ** 2]" 1
15 1 20 TRP HZ3 2 40 ARG HA 1.800 . 5.500 2.973 1.673 5.121 0.127 7 0 "[ . 1 . 2]" 1
16 1 20 TRP HH2 2 40 ARG HA 1.800 . 5.500 3.461 2.001 5.438 . 0 0 "[ . 1 . 2]" 1
17 1 10 ILE MD 2 15 TYR QE 1.800 . 4.800 4.719 4.230 5.264 0.464 14 0 "[ . 1 . 2]" 1
18 1 42 ALA MB 2 46 TYR QD 1.800 . 4.800 3.540 3.041 3.943 . 0 0 "[ . 1 . 2]" 1
19 1 42 ALA MB 2 46 TYR QE 1.800 . 5.500 4.678 3.998 5.230 . 0 0 "[ . 1 . 2]" 1
20 1 42 ALA HA 2 46 TYR QE 1.800 . 4.000 3.977 2.980 4.672 0.672 11 1 "[ . 1+ . 2]" 1
21 1 43 ILE HA 2 42 ALA MB 1.800 . 5.500 2.202 1.938 2.783 . 0 0 "[ . 1 . 2]" 1
22 1 41 LEU HB3 2 46 TYR QE 1.800 . 4.800 4.360 3.807 5.289 0.489 4 0 "[ . 1 . 2]" 1
23 1 39 CYS HA 2 39 CYS HB3 1.800 . 5.500 4.630 3.476 5.444 . 0 0 "[ . 1 . 2]" 1
24 1 39 CYS HB3 2 39 CYS HA 1.800 . 5.500 4.983 3.695 5.649 0.149 14 0 "[ . 1 . 2]" 1
25 1 42 ALA MB 2 43 ILE HA 1.800 . 5.500 2.195 1.813 2.693 . 0 0 "[ . 1 . 2]" 1
26 1 10 ILE MD 2 18 GLN HA 1.800 . 38172.801 4.031 2.144 5.456 . 0 0 "[ . 1 . 2]" 1
27 1 16 ILE H 2 11 LYS HA 1.800 . 4.800 4.188 3.371 4.648 . 0 0 "[ . 1 . 2]" 1
28 1 18 GLN H 2 9 GLY QA 1.800 . 4.800 3.618 2.375 4.920 0.120 11 0 "[ . 1 . 2]" 1
29 1 15 TYR HA 2 12 LEU H 1.800 . 4.000 3.783 3.308 4.437 0.437 7 0 "[ . 1 . 2]" 1
30 1 14 VAL MG2 2 12 LEU H 1.800 . 5.500 4.767 4.259 5.278 . 0 0 "[ . 1 . 2]" 1
31 1 13 GLY HA2 2 14 VAL H 1.800 . 4.800 3.790 2.918 4.705 . 0 0 "[ . 1 . 2]" 1
32 1 39 CYS HB2 2 40 ARG H 1.800 . 5.500 5.700 5.439 5.971 0.471 13 0 "[ . 1 . 2]" 1
33 1 39 CYS HB3 2 40 ARG H 1.800 . 5.500 5.235 3.847 5.653 0.153 18 0 "[ . 1 . 2]" 1
34 1 12 LEU MD2 2 15 TYR H 1.800 . 5.500 4.154 3.501 4.835 . 0 0 "[ . 1 . 2]" 1
35 1 42 ALA HA 2 46 TYR QD 1.800 . 4.000 2.714 2.320 3.235 . 0 0 "[ . 1 . 2]" 1
36 1 12 LEU MD2 2 15 TYR QE 1.800 . 4.800 4.955 4.752 5.252 0.452 14 0 "[ . 1 . 2]" 1
37 1 40 ARG HA 2 20 TRP HZ3 1.800 . 5.500 2.714 1.949 4.391 . 0 0 "[ . 1 . 2]" 1
38 1 40 ARG HA 2 20 TRP HH2 1.800 . 5.500 3.473 2.053 4.912 . 0 0 "[ . 1 . 2]" 1
39 1 46 TYR QE 2 42 ALA MB 1.800 . 5.500 4.203 3.787 4.587 . 0 0 "[ . 1 . 2]" 1
40 1 25 MET QG 1 35 LEU QD 1.800 . 4.800 2.801 1.794 3.532 0.006 12 0 "[ . 1 . 2]" 1
41 1 28 ALA HA 1 33 LEU QD 1.800 . 4.800 3.914 3.224 4.507 . 0 0 "[ . 1 . 2]" 1
42 1 28 ALA MB 1 33 LEU QD 1.800 . 4.800 4.322 3.886 4.830 0.030 6 0 "[ . 1 . 2]" 1
43 1 28 ALA MB 1 35 LEU HA 1.800 . 4.800 3.551 3.127 4.208 . 0 0 "[ . 1 . 2]" 1
44 1 33 LEU QB 1 37 ASP QB 1.800 . 4.800 2.296 1.986 2.674 . 0 0 "[ . 1 . 2]" 1
45 1 16 ILE MG 1 20 TRP HH2 1.800 . 4.800 4.006 3.224 4.813 0.013 4 0 "[ . 1 . 2]" 1
46 1 16 ILE MG 1 20 TRP HZ3 1.800 . 4.800 2.582 1.998 4.521 . 0 0 "[ . 1 . 2]" 1
47 1 16 ILE MD 1 20 TRP HH2 1.800 . 4.800 4.934 4.547 5.074 0.274 14 0 "[ . 1 . 2]" 1
48 1 16 ILE MD 1 20 TRP HZ3 1.800 . 4.800 3.255 2.556 4.327 . 0 0 "[ . 1 . 2]" 1
49 1 43 ILE MG 1 47 LEU MD2 1.800 . 4.800 3.539 2.656 4.818 0.018 7 0 "[ . 1 . 2]" 1
50 1 44 LYS HA 1 47 LEU MD2 1.800 . 4.800 4.792 4.662 4.876 0.076 5 0 "[ . 1 . 2]" 1
51 1 33 LEU HG 1 37 ASP QB 1.800 . 4.800 4.730 4.386 4.972 0.172 12 0 "[ . 1 . 2]" 1
52 1 39 CYS HA 1 42 ALA HA 1.800 . 4.800 4.995 4.945 5.043 0.243 17 0 "[ . 1 . 2]" 1
53 2 25 MET QG 2 35 LEU QD 1.800 . 4.800 2.959 2.052 3.849 . 0 0 "[ . 1 . 2]" 1
54 2 28 ALA HA 2 33 LEU QD 1.800 . 4.800 3.848 3.046 4.383 . 0 0 "[ . 1 . 2]" 1
55 2 28 ALA MB 2 33 LEU QD 1.800 . 4.800 4.350 3.763 4.881 0.081 2 0 "[ . 1 . 2]" 1
56 2 28 ALA MB 2 35 LEU HA 1.800 . 4.800 3.639 3.113 4.196 . 0 0 "[ . 1 . 2]" 1
57 2 33 LEU QB 2 37 ASP QB 1.800 . 4.800 2.308 1.943 2.668 . 0 0 "[ . 1 . 2]" 1
58 2 33 LEU HG 2 37 ASP QB 1.800 . 4.800 4.720 4.424 4.918 0.118 3 0 "[ . 1 . 2]" 1
59 2 16 ILE MG 2 20 TRP HH2 1.800 . 4.800 3.837 3.236 4.342 . 0 0 "[ . 1 . 2]" 1
60 2 16 ILE MG 2 20 TRP HZ3 1.800 . 4.800 2.358 1.990 2.869 . 0 0 "[ . 1 . 2]" 1
61 2 16 ILE MD 2 20 TRP HH2 1.800 . 4.800 4.965 4.851 5.097 0.297 10 0 "[ . 1 . 2]" 1
62 2 16 ILE MD 2 20 TRP HZ3 1.800 . 4.800 3.332 2.959 4.458 . 0 0 "[ . 1 . 2]" 1
63 2 43 ILE MG 2 47 LEU MD2 1.800 . 4.800 3.437 2.718 4.808 0.008 9 0 "[ . 1 . 2]" 1
64 2 44 LYS HA 2 47 LEU MD2 1.800 . 4.800 4.764 4.605 4.836 0.036 17 0 "[ . 1 . 2]" 1
65 2 39 CYS HA 2 42 ALA MB 1.800 . 4.800 2.741 2.350 2.916 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 107
_Distance_constraint_stats_list.Viol_count 869
_Distance_constraint_stats_list.Viol_total 1623.256
_Distance_constraint_stats_list.Viol_max 0.988
_Distance_constraint_stats_list.Viol_rms 0.0958
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0379
_Distance_constraint_stats_list.Viol_average_violations_only 0.0934
_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 10 ILE 18.374 0.988 18 7 "[ * *. * 1- .**+ 2]"
1 12 LEU 12.622 0.704 16 4 "[ * . - 1 .+ * 2]"
1 14 VAL 5.971 0.453 7 0 "[ . 1 . 2]"
1 16 ILE 10.825 0.531 14 2 "[ . - +. 2]"
1 17 PRO 0.542 0.115 18 0 "[ . 1 . 2]"
1 18 GLN 0.470 0.063 5 0 "[ . 1 . 2]"
1 19 GLU 2.071 0.151 6 0 "[ . 1 . 2]"
1 20 TRP 1.075 0.121 15 0 "[ . 1 . 2]"
1 21 HIS 0.901 0.162 18 0 "[ . 1 . 2]"
1 22 ASP 1.826 0.142 12 0 "[ . 1 . 2]"
1 23 ARG 2.093 0.151 6 0 "[ . 1 . 2]"
1 24 LEU 2.287 0.137 8 0 "[ . 1 . 2]"
1 25 MET 0.811 0.162 18 0 "[ . 1 . 2]"
1 26 GLU 2.786 0.142 12 0 "[ . 1 . 2]"
1 27 ILE 0.240 0.127 7 0 "[ . 1 . 2]"
1 28 ALA 2.030 0.137 8 0 "[ . 1 . 2]"
1 29 LYS 0.451 0.074 8 0 "[ . 1 . 2]"
1 30 GLU 1.430 0.132 7 0 "[ . 1 . 2]"
1 31 LYS 0.218 0.127 7 0 "[ . 1 . 2]"
1 33 LEU 0.818 0.084 7 0 "[ . 1 . 2]"
1 35 LEU 0.063 0.040 5 0 "[ . 1 . 2]"
1 36 SER 0.358 0.085 9 0 "[ . 1 . 2]"
1 37 ASP 0.582 0.086 20 0 "[ . 1 . 2]"
1 38 VAL 0.621 0.078 16 0 "[ . 1 . 2]"
1 39 CYS 0.416 0.075 20 0 "[ . 1 . 2]"
1 40 ARG 1.287 0.123 18 0 "[ . 1 . 2]"
1 41 LEU 1.023 0.086 20 0 "[ . 1 . 2]"
1 42 ALA 1.140 0.078 16 0 "[ . 1 . 2]"
1 43 ILE 0.802 0.096 14 0 "[ . 1 . 2]"
1 44 LYS 1.068 0.123 18 0 "[ . 1 . 2]"
1 45 GLU 0.642 0.079 5 0 "[ . 1 . 2]"
1 46 TYR 0.519 0.071 18 0 "[ . 1 . 2]"
1 47 LEU 0.450 0.096 14 0 "[ . 1 . 2]"
1 48 ASP 0.139 0.074 14 0 "[ . 1 . 2]"
1 49 ASN 0.202 0.063 3 0 "[ . 1 . 2]"
2 10 ILE 10.825 0.531 14 2 "[ . - +. 2]"
2 12 LEU 5.971 0.453 7 0 "[ . 1 . 2]"
2 14 VAL 12.622 0.704 16 4 "[ * . - 1 .+ * 2]"
2 16 ILE 18.374 0.988 18 7 "[ * *. * 1- .**+ 2]"
2 17 PRO 0.364 0.082 1 0 "[ . 1 . 2]"
2 18 GLN 0.286 0.054 5 0 "[ . 1 . 2]"
2 19 GLU 2.611 0.174 6 0 "[ . 1 . 2]"
2 20 TRP 1.230 0.099 2 0 "[ . 1 . 2]"
2 21 HIS 0.909 0.094 4 0 "[ . 1 . 2]"
2 22 ASP 3.131 0.181 9 0 "[ . 1 . 2]"
2 23 ARG 2.891 0.174 6 0 "[ . 1 . 2]"
2 24 LEU 2.397 0.099 2 0 "[ . 1 . 2]"
2 25 MET 1.193 0.144 11 0 "[ . 1 . 2]"
2 26 GLU 3.909 0.181 9 0 "[ . 1 . 2]"
2 27 ILE 0.383 0.064 3 0 "[ . 1 . 2]"
2 28 ALA 1.536 0.097 2 0 "[ . 1 . 2]"
2 29 LYS 0.649 0.144 11 0 "[ . 1 . 2]"
2 30 GLU 1.064 0.131 1 0 "[ . 1 . 2]"
2 31 LYS 0.103 0.062 17 0 "[ . 1 . 2]"
2 33 LEU 0.370 0.087 9 0 "[ . 1 . 2]"
2 35 LEU 0.218 0.078 11 0 "[ . 1 . 2]"
2 36 SER 0.948 0.130 7 0 "[ . 1 . 2]"
2 37 ASP 0.737 0.069 16 0 "[ . 1 . 2]"
2 38 VAL 0.041 0.021 1 0 "[ . 1 . 2]"
2 39 CYS 1.176 0.125 13 0 "[ . 1 . 2]"
2 40 ARG 2.100 0.141 20 0 "[ . 1 . 2]"
2 41 LEU 1.660 0.108 12 0 "[ . 1 . 2]"
2 42 ALA 1.370 0.119 3 0 "[ . 1 . 2]"
2 43 ILE 1.377 0.125 13 0 "[ . 1 . 2]"
2 44 LYS 1.346 0.141 20 0 "[ . 1 . 2]"
2 45 GLU 1.180 0.108 12 0 "[ . 1 . 2]"
2 46 TYR 1.329 0.119 3 0 "[ . 1 . 2]"
2 47 LEU 0.419 0.078 15 0 "[ . 1 . 2]"
2 48 ASP 0.195 0.048 12 0 "[ . 1 . 2]"
2 49 ASN 0.257 0.065 16 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 18 GLN O 1 22 ASP H 1.800 . 2.300 1.848 1.785 1.998 0.015 7 0 "[ . 1 . 2]" 2
2 1 18 GLN O 1 22 ASP N 2.800 2.800 3.300 2.795 2.737 2.966 0.063 5 0 "[ . 1 . 2]" 2
3 1 19 GLU O 1 23 ARG H 1.800 . 2.300 2.371 2.284 2.451 0.151 6 0 "[ . 1 . 2]" 2
4 1 19 GLU O 1 23 ARG N 2.800 2.800 3.300 3.314 3.229 3.417 0.117 6 0 "[ . 1 . 2]" 2
5 1 20 TRP O 1 24 LEU H 1.800 . 2.300 1.900 1.748 2.244 0.052 14 0 "[ . 1 . 2]" 2
6 1 20 TRP O 1 24 LEU N 2.800 2.800 3.300 2.813 2.679 3.159 0.121 15 0 "[ . 1 . 2]" 2
7 1 21 HIS O 1 25 MET H 1.800 . 2.300 2.061 1.811 2.462 0.162 18 0 "[ . 1 . 2]" 2
8 1 21 HIS O 1 25 MET N 2.800 2.800 3.300 2.960 2.760 3.220 0.040 13 0 "[ . 1 . 2]" 2
9 1 22 ASP O 1 26 GLU H 1.800 . 2.300 2.330 1.931 2.442 0.142 12 0 "[ . 1 . 2]" 2
10 1 22 ASP O 1 26 GLU N 2.800 2.800 3.300 3.196 2.837 3.342 0.042 17 0 "[ . 1 . 2]" 2
11 1 23 ARG O 1 27 ILE H 1.800 . 2.300 2.115 1.879 2.316 0.016 12 0 "[ . 1 . 2]" 2
12 1 23 ARG O 1 27 ILE N 2.800 2.800 3.300 3.086 2.853 3.278 . 0 0 "[ . 1 . 2]" 2
13 1 24 LEU O 1 28 ALA H 1.800 . 2.300 1.885 1.794 1.988 0.006 2 0 "[ . 1 . 2]" 2
14 1 24 LEU O 1 28 ALA N 2.800 2.800 3.300 2.742 2.663 2.844 0.137 8 0 "[ . 1 . 2]" 2
15 1 25 MET O 1 29 LYS H 1.800 . 2.300 2.264 1.871 2.374 0.074 8 0 "[ . 1 . 2]" 2
16 1 25 MET O 1 29 LYS N 2.800 2.800 3.300 2.985 2.741 3.170 0.059 7 0 "[ . 1 . 2]" 2
17 1 26 GLU O 1 30 GLU H 1.800 . 2.300 2.334 2.057 2.432 0.132 7 0 "[ . 1 . 2]" 2
18 1 26 GLU O 1 30 GLU N 2.800 2.800 3.300 3.257 2.930 3.366 0.066 11 0 "[ . 1 . 2]" 2
19 1 27 ILE O 1 31 LYS H 1.800 . 2.300 2.101 1.831 2.427 0.127 7 0 "[ . 1 . 2]" 2
20 1 27 ILE O 1 31 LYS N 2.800 2.800 3.300 3.005 2.766 3.331 0.034 9 0 "[ . 1 . 2]" 2
21 1 35 LEU O 1 39 CYS H 1.800 . 2.300 2.044 1.880 2.307 0.007 19 0 "[ . 1 . 2]" 2
22 1 35 LEU O 1 39 CYS N 2.800 2.800 3.300 2.909 2.760 3.194 0.040 5 0 "[ . 1 . 2]" 2
23 1 36 SER O 1 40 ARG H 1.800 . 2.300 2.208 1.977 2.385 0.085 9 0 "[ . 1 . 2]" 2
24 1 36 SER O 1 40 ARG N 2.800 2.800 3.300 3.161 2.940 3.306 0.006 17 0 "[ . 1 . 2]" 2
25 1 37 ASP O 1 41 LEU H 1.800 . 2.300 1.870 1.761 2.043 0.039 20 0 "[ . 1 . 2]" 2
26 1 37 ASP O 1 41 LEU N 2.800 2.800 3.300 2.793 2.714 2.955 0.086 20 0 "[ . 1 . 2]" 2
27 1 38 VAL O 1 42 ALA H 1.800 . 2.300 2.116 1.979 2.258 . 0 0 "[ . 1 . 2]" 2
28 1 38 VAL O 1 42 ALA N 2.800 2.800 3.300 2.770 2.722 2.809 0.078 16 0 "[ . 1 . 2]" 2
29 1 39 CYS O 1 43 ILE H 1.800 . 2.300 2.261 1.994 2.375 0.075 20 0 "[ . 1 . 2]" 2
30 1 39 CYS O 1 43 ILE N 2.800 2.800 3.300 3.097 2.836 3.273 . 0 0 "[ . 1 . 2]" 2
31 1 40 ARG O 1 44 LYS H 1.800 . 2.300 2.305 1.973 2.423 0.123 18 0 "[ . 1 . 2]" 2
32 1 40 ARG O 1 44 LYS N 2.800 2.800 3.300 3.212 2.912 3.399 0.099 18 0 "[ . 1 . 2]" 2
33 1 41 LEU O 1 45 GLU H 1.800 . 2.300 2.273 1.965 2.379 0.079 5 0 "[ . 1 . 2]" 2
34 1 41 LEU O 1 45 GLU N 2.800 2.800 3.300 3.151 2.811 3.314 0.014 5 0 "[ . 1 . 2]" 2
35 1 42 ALA O 1 46 TYR H 1.800 . 2.300 1.935 1.848 2.016 . 0 0 "[ . 1 . 2]" 2
36 1 42 ALA O 1 46 TYR N 2.800 2.800 3.300 2.784 2.729 2.861 0.071 18 0 "[ . 1 . 2]" 2
37 1 43 ILE O 1 47 LEU H 1.800 . 2.300 1.856 1.770 2.055 0.030 3 0 "[ . 1 . 2]" 2
38 1 43 ILE O 1 47 LEU N 2.800 2.800 3.300 2.799 2.704 2.995 0.096 14 0 "[ . 1 . 2]" 2
39 1 44 LYS O 1 48 ASP H 1.800 . 2.300 2.086 1.835 2.374 0.074 14 0 "[ . 1 . 2]" 2
40 1 44 LYS O 1 48 ASP N 2.800 2.800 3.300 3.020 2.782 3.341 0.041 14 0 "[ . 1 . 2]" 2
41 1 45 GLU O 1 49 ASN H 1.800 . 2.300 2.072 1.856 2.363 0.063 3 0 "[ . 1 . 2]" 2
42 1 45 GLU O 1 49 ASN N 2.800 2.800 3.300 2.932 2.758 3.174 0.042 2 0 "[ . 1 . 2]" 2
43 2 18 GLN O 2 22 ASP H 1.800 . 2.300 1.883 1.780 1.988 0.020 5 0 "[ . 1 . 2]" 2
44 2 18 GLN O 2 22 ASP N 2.800 2.800 3.300 2.827 2.746 2.944 0.054 5 0 "[ . 1 . 2]" 2
45 2 19 GLU O 2 23 ARG H 1.800 . 2.300 2.377 2.205 2.474 0.174 6 0 "[ . 1 . 2]" 2
46 2 19 GLU O 2 23 ARG N 2.800 2.800 3.300 3.338 3.176 3.431 0.131 6 0 "[ . 1 . 2]" 2
47 2 20 TRP O 2 24 LEU H 1.800 . 2.300 1.883 1.752 2.325 0.048 11 0 "[ . 1 . 2]" 2
48 2 20 TRP O 2 24 LEU N 2.800 2.800 3.300 2.797 2.701 3.253 0.099 2 0 "[ . 1 . 2]" 2
49 2 21 HIS O 2 25 MET H 1.800 . 2.300 2.072 1.785 2.394 0.094 4 0 "[ . 1 . 2]" 2
50 2 21 HIS O 2 25 MET N 2.800 2.800 3.300 2.956 2.733 3.210 0.067 5 0 "[ . 1 . 2]" 2
51 2 22 ASP O 2 26 GLU H 1.800 . 2.300 2.418 2.340 2.481 0.181 9 0 "[ . 1 . 2]" 2
52 2 22 ASP O 2 26 GLU N 2.800 2.800 3.300 3.300 3.139 3.396 0.096 9 0 "[ . 1 . 2]" 2
53 2 23 ARG O 2 27 ILE H 1.800 . 2.300 2.236 2.058 2.364 0.064 3 0 "[ . 1 . 2]" 2
54 2 23 ARG O 2 27 ILE N 2.800 2.800 3.300 3.174 2.970 3.335 0.035 3 0 "[ . 1 . 2]" 2
55 2 24 LEU O 2 28 ALA H 1.800 . 2.300 1.889 1.799 1.965 0.001 15 0 "[ . 1 . 2]" 2
56 2 24 LEU O 2 28 ALA N 2.800 2.800 3.300 2.742 2.703 2.771 0.097 2 0 "[ . 1 . 2]" 2
57 2 25 MET O 2 29 LYS H 1.800 . 2.300 2.294 2.096 2.444 0.144 11 0 "[ . 1 . 2]" 2
58 2 25 MET O 2 29 LYS N 2.800 2.800 3.300 3.015 2.816 3.273 . 0 0 "[ . 1 . 2]" 2
59 2 26 GLU O 2 30 GLU H 1.800 . 2.300 2.271 1.954 2.431 0.131 1 0 "[ . 1 . 2]" 2
60 2 26 GLU O 2 30 GLU N 2.800 2.800 3.300 3.199 2.902 3.389 0.089 1 0 "[ . 1 . 2]" 2
61 2 27 ILE O 2 31 LYS H 1.800 . 2.300 2.005 1.811 2.362 0.062 17 0 "[ . 1 . 2]" 2
62 2 27 ILE O 2 31 LYS N 2.800 2.800 3.300 2.929 2.776 3.194 0.024 13 0 "[ . 1 . 2]" 2
63 2 35 LEU O 2 39 CYS H 1.800 . 2.300 2.075 1.846 2.378 0.078 11 0 "[ . 1 . 2]" 2
64 2 35 LEU O 2 39 CYS N 2.800 2.800 3.300 2.976 2.771 3.338 0.038 11 0 "[ . 1 . 2]" 2
65 2 36 SER O 2 40 ARG H 1.800 . 2.300 2.305 1.954 2.430 0.130 7 0 "[ . 1 . 2]" 2
66 2 36 SER O 2 40 ARG N 2.800 2.800 3.300 3.251 2.895 3.335 0.035 3 0 "[ . 1 . 2]" 2
67 2 37 ASP O 2 41 LEU H 1.800 . 2.300 1.850 1.795 1.986 0.005 18 0 "[ . 1 . 2]" 2
68 2 37 ASP O 2 41 LEU N 2.800 2.800 3.300 2.769 2.731 2.901 0.069 16 0 "[ . 1 . 2]" 2
69 2 38 VAL O 2 42 ALA H 1.800 . 2.300 2.101 1.946 2.302 0.002 12 0 "[ . 1 . 2]" 2
70 2 38 VAL O 2 42 ALA N 2.800 2.800 3.300 2.882 2.779 3.062 0.021 1 0 "[ . 1 . 2]" 2
71 2 39 CYS O 2 43 ILE H 1.800 . 2.300 2.344 2.221 2.425 0.125 13 0 "[ . 1 . 2]" 2
72 2 39 CYS O 2 43 ILE N 2.800 2.800 3.300 3.123 2.965 3.272 . 0 0 "[ . 1 . 2]" 2
73 2 40 ARG O 2 44 LYS H 1.800 . 2.300 2.327 2.108 2.441 0.141 20 0 "[ . 1 . 2]" 2
74 2 40 ARG O 2 44 LYS N 2.800 2.800 3.300 3.246 3.011 3.350 0.050 15 0 "[ . 1 . 2]" 2
75 2 41 LEU O 2 45 GLU H 1.800 . 2.300 2.335 2.200 2.408 0.108 12 0 "[ . 1 . 2]" 2
76 2 41 LEU O 2 45 GLU N 2.800 2.800 3.300 3.217 3.062 3.318 0.018 12 0 "[ . 1 . 2]" 2
77 2 42 ALA O 2 46 TYR H 1.800 . 2.300 1.901 1.816 1.977 . 0 0 "[ . 1 . 2]" 2
78 2 42 ALA O 2 46 TYR N 2.800 2.800 3.300 2.734 2.681 2.773 0.119 3 0 "[ . 1 . 2]" 2
79 2 43 ILE O 2 47 LEU H 1.800 . 2.300 1.866 1.759 1.997 0.041 15 0 "[ . 1 . 2]" 2
80 2 43 ILE O 2 47 LEU N 2.800 2.800 3.300 2.808 2.722 2.941 0.078 15 0 "[ . 1 . 2]" 2
81 2 44 LYS O 2 48 ASP H 1.800 . 2.300 2.137 1.846 2.348 0.048 12 0 "[ . 1 . 2]" 2
82 2 44 LYS O 2 48 ASP N 2.800 2.800 3.300 3.067 2.777 3.301 0.023 11 0 "[ . 1 . 2]" 2
83 2 45 GLU O 2 49 ASN H 1.800 . 2.300 2.036 1.854 2.255 . 0 0 "[ . 1 . 2]" 2
84 2 45 GLU O 2 49 ASN N 2.800 2.800 3.300 2.926 2.735 3.136 0.065 16 0 "[ . 1 . 2]" 2
85 1 16 ILE H 2 10 ILE O 1.800 . 2.300 2.352 1.767 2.807 0.507 10 1 "[ . + . 2]" 2
86 1 16 ILE N 2 10 ILE O 2.800 2.800 3.300 3.306 2.744 3.775 0.475 10 0 "[ . 1 . 2]" 2
87 1 14 VAL H 2 12 LEU O 1.800 . 2.300 2.075 1.630 2.584 0.284 7 0 "[ . 1 . 2]" 2
88 1 14 VAL N 2 12 LEU O 2.800 2.800 3.300 3.027 2.600 3.450 0.200 16 0 "[ . 1 . 2]" 2
89 1 12 LEU H 2 14 VAL O 1.800 . 2.300 2.447 2.029 3.004 0.704 16 4 "[ * . - 1 .+ * 2]" 2
90 1 12 LEU N 2 14 VAL O 2.800 2.800 3.300 3.401 3.006 3.899 0.599 16 4 "[ * . - 1 .+ * 2]" 2
91 1 10 ILE H 2 16 ILE O 1.800 . 2.300 2.294 1.932 2.917 0.617 18 1 "[ . 1 . + 2]" 2
92 1 10 ILE N 2 16 ILE O 2.800 2.800 3.300 3.225 2.889 3.741 0.441 18 0 "[ . 1 . 2]" 2
93 1 10 ILE O 2 16 ILE H 1.800 . 2.300 2.707 2.210 3.288 0.988 18 7 "[ * *. * 1* .*-+ 2]" 2
94 1 10 ILE O 2 16 ILE N 2.800 2.800 3.300 3.647 3.111 4.268 0.968 18 5 "[ *. * 1- .* + 2]" 2
95 1 12 LEU O 2 14 VAL H 1.800 . 2.300 2.417 1.901 2.926 0.626 18 3 "[ - . 1 .* + 2]" 2
96 1 12 LEU O 2 14 VAL N 2.800 2.800 3.300 3.277 2.835 3.784 0.484 18 0 "[ . 1 . 2]" 2
97 1 14 VAL O 2 12 LEU H 1.800 . 2.300 2.268 1.716 2.753 0.453 7 0 "[ . 1 . 2]" 2
98 1 14 VAL O 2 12 LEU N 2.800 2.800 3.300 3.236 2.684 3.681 0.381 7 0 "[ . 1 . 2]" 2
99 1 16 ILE O 2 10 ILE H 1.800 . 2.300 1.800 1.286 2.311 0.514 14 1 "[ . 1 +. 2]" 2
100 1 16 ILE O 2 10 ILE N 2.800 2.800 3.300 2.742 2.269 3.258 0.531 14 1 "[ . 1 +. 2]" 2
101 2 17 PRO O 2 21 HIS H 1.800 . 2.300 2.257 1.878 2.382 0.082 1 0 "[ . 1 . 2]" 2
102 2 17 PRO O 2 21 HIS N 2.800 2.800 3.300 3.180 2.833 3.293 . 0 0 "[ . 1 . 2]" 2
103 2 28 ALA O 2 33 LEU H 1.800 . 2.300 1.874 1.713 2.252 0.087 9 0 "[ . 1 . 2]" 2
104 1 17 PRO O 1 21 HIS H 1.800 . 2.300 2.165 1.905 2.415 0.115 18 0 "[ . 1 . 2]" 2
105 1 17 PRO O 1 21 HIS N 2.800 2.800 3.300 3.108 2.743 3.338 0.057 20 0 "[ . 1 . 2]" 2
106 1 28 ALA O 1 33 LEU H 1.800 . 2.300 1.843 1.757 2.302 0.043 7 0 "[ . 1 . 2]" 2
107 1 28 ALA O 1 33 LEU N 2.800 2.800 3.300 2.794 2.716 3.013 0.084 7 0 "[ . 1 . 2]" 2
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