Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
591590 | 2n3s RC | 25656 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n3s
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 388
_Distance_constraint_stats_list.Viol_count 151
_Distance_constraint_stats_list.Viol_total 32.999
_Distance_constraint_stats_list.Viol_max 0.228
_Distance_constraint_stats_list.Viol_rms 0.0072
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0219
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 ALA 0.000 0.000 . 0 "[ . 1]"
1 3 LYS 0.000 0.000 . 0 "[ . 1]"
1 4 ASP 0.000 0.000 . 0 "[ . 1]"
1 5 ASP 0.000 0.000 . 0 "[ . 1]"
1 6 VAL 0.060 0.060 7 0 "[ . 1]"
1 7 ILE 0.086 0.060 7 0 "[ . 1]"
1 8 GLN 0.048 0.018 7 0 "[ . 1]"
1 9 MET 0.000 0.000 . 0 "[ . 1]"
1 10 GLN 0.348 0.095 6 0 "[ . 1]"
1 11 GLY 0.095 0.095 6 0 "[ . 1]"
1 12 GLU 0.000 0.000 . 0 "[ . 1]"
1 13 VAL 0.385 0.051 6 0 "[ . 1]"
1 14 ILE 0.147 0.102 7 0 "[ . 1]"
1 15 GLU 0.222 0.102 7 0 "[ . 1]"
1 16 ASN 0.000 0.000 . 0 "[ . 1]"
1 17 LEU 0.000 0.000 . 0 "[ . 1]"
1 19 ASN 0.000 0.000 . 0 "[ . 1]"
1 20 ALA 0.000 0.000 . 0 "[ . 1]"
1 21 THR 0.000 0.000 . 0 "[ . 1]"
1 23 ARG 0.535 0.051 6 0 "[ . 1]"
1 24 VAL 0.000 0.000 . 0 "[ . 1]"
1 26 LEU 0.000 0.000 . 0 "[ . 1]"
1 27 GLU 0.000 0.000 . 0 "[ . 1]"
1 28 ASN 0.000 0.000 . 0 "[ . 1]"
1 29 GLY 0.000 0.000 . 0 "[ . 1]"
1 30 HIS 0.001 0.001 9 0 "[ . 1]"
1 31 VAL 0.019 0.012 4 0 "[ . 1]"
1 32 VAL 1.126 0.088 4 0 "[ . 1]"
1 33 LEU 0.000 0.000 . 0 "[ . 1]"
1 34 GLY 0.014 0.014 8 0 "[ . 1]"
1 35 HIS 0.000 0.000 . 0 "[ . 1]"
1 36 ILE 0.556 0.228 1 0 "[ . 1]"
1 37 SER 0.336 0.172 1 0 "[ . 1]"
1 39 LYS 0.000 0.000 . 0 "[ . 1]"
1 40 MET 0.028 0.020 8 0 "[ . 1]"
1 41 ARG 0.651 0.228 1 0 "[ . 1]"
1 42 MET 0.028 0.020 8 0 "[ . 1]"
1 43 HIS 0.000 0.000 . 0 "[ . 1]"
1 44 TYR 0.000 0.000 . 0 "[ . 1]"
1 45 ILE 0.046 0.021 6 0 "[ . 1]"
1 46 ARG 0.000 0.000 . 0 "[ . 1]"
1 47 ILE 0.019 0.008 5 0 "[ . 1]"
1 48 LEU 0.036 0.012 4 0 "[ . 1]"
1 49 PRO 0.000 0.000 . 0 "[ . 1]"
1 50 GLY 0.000 0.000 . 0 "[ . 1]"
1 51 ASP 0.000 0.000 . 0 "[ . 1]"
1 52 LYS 0.001 0.001 5 0 "[ . 1]"
1 53 VAL 0.091 0.029 4 0 "[ . 1]"
1 54 THR 0.152 0.076 6 0 "[ . 1]"
1 55 VAL 0.524 0.088 4 0 "[ . 1]"
1 56 GLU 0.040 0.018 7 0 "[ . 1]"
1 57 LEU 0.025 0.010 7 0 "[ . 1]"
1 58 THR 0.000 0.000 . 0 "[ . 1]"
1 60 TYR 0.000 0.000 . 0 "[ . 1]"
1 61 ASP 0.054 0.025 10 0 "[ . 1]"
1 62 LEU 0.000 0.000 . 0 "[ . 1]"
1 63 SER 0.010 0.006 6 0 "[ . 1]"
1 64 ARG 0.053 0.025 10 0 "[ . 1]"
1 65 ALA 0.696 0.063 3 0 "[ . 1]"
1 66 ARG 0.012 0.005 7 0 "[ . 1]"
1 67 ILE 0.000 0.000 . 0 "[ . 1]"
1 68 VAL 0.007 0.005 7 0 "[ . 1]"
1 69 PHE 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 ALA HA 1 3 LYS H . . 3.500 2.514 2.193 3.474 . 0 0 "[ . 1]" 1
2 1 2 ALA MB 1 3 LYS H . . 4.060 2.622 1.953 3.636 . 0 0 "[ . 1]" 1
3 1 5 ASP H 1 6 VAL H . . 3.460 3.161 2.722 3.425 . 0 0 "[ . 1]" 1
4 1 4 ASP HA 1 5 ASP H . . 3.200 2.320 2.140 2.688 . 0 0 "[ . 1]" 1
5 1 5 ASP HA 1 6 VAL H . . 3.230 2.582 2.299 2.980 . 0 0 "[ . 1]" 1
6 1 40 MET HA 1 43 HIS H . . 4.020 3.670 3.035 3.950 . 0 0 "[ . 1]" 1
7 1 6 VAL H 1 6 VAL HB . . 3.840 3.635 2.669 3.838 . 0 0 "[ . 1]" 1
8 1 61 ASP HA 1 62 LEU H . . 3.160 2.290 2.139 2.583 . 0 0 "[ . 1]" 1
9 1 6 VAL HA 1 7 ILE H . . 2.970 2.220 2.140 2.280 . 0 0 "[ . 1]" 1
10 1 6 VAL HB 1 7 ILE H . . 3.610 3.048 2.726 3.670 0.060 7 0 "[ . 1]" 1
11 1 7 ILE H 1 7 ILE HB . . 3.970 3.871 3.703 3.933 . 0 0 "[ . 1]" 1
12 1 7 ILE H 1 7 ILE HG12 . . 3.870 3.500 3.156 3.699 . 0 0 "[ . 1]" 1
13 1 7 ILE H 1 7 ILE HG13 . . 4.170 2.125 1.983 2.225 . 0 0 "[ . 1]" 1
14 1 7 ILE H 1 7 ILE MD . . 4.480 3.651 3.589 3.721 . 0 0 "[ . 1]" 1
15 1 7 ILE HA 1 8 GLN H . . 2.850 2.166 2.151 2.177 . 0 0 "[ . 1]" 1
16 1 7 ILE HG13 1 8 GLN H . . 4.700 4.591 4.511 4.650 . 0 0 "[ . 1]" 1
17 1 31 VAL H 1 31 VAL MG1 . . 3.750 2.671 2.338 3.194 . 0 0 "[ . 1]" 1
18 1 8 GLN HA 1 9 MET H . . 3.010 2.150 2.140 2.167 . 0 0 "[ . 1]" 1
19 1 9 MET H 1 9 MET HB2 . . 3.930 2.514 2.330 2.693 . 0 0 "[ . 1]" 1
20 1 9 MET H 1 9 MET HB3 . . 3.930 3.413 2.878 3.742 . 0 0 "[ . 1]" 1
21 1 9 MET H 1 54 THR MG . . 4.110 3.117 2.889 3.518 . 0 0 "[ . 1]" 1
22 1 9 MET H 1 55 VAL MG2 . . 3.930 3.159 2.774 3.449 . 0 0 "[ . 1]" 1
23 1 9 MET H 1 55 VAL H . . 3.980 2.966 2.758 3.179 . 0 0 "[ . 1]" 1
24 1 9 MET HA 1 10 GLN H . . 2.960 2.351 2.289 2.446 . 0 0 "[ . 1]" 1
25 1 10 GLN H 1 10 GLN HB2 . . 3.440 2.529 2.289 2.731 . 0 0 "[ . 1]" 1
26 1 10 GLN HE21 1 55 VAL H . . 4.980 4.265 3.943 4.591 . 0 0 "[ . 1]" 1
27 1 10 GLN H 1 10 GLN HE21 . . 4.490 3.485 2.486 4.498 0.008 10 0 "[ . 1]" 1
28 1 10 GLN HE21 1 54 THR MG . . 3.660 2.122 1.907 2.473 . 0 0 "[ . 1]" 1
29 1 10 GLN HB3 1 10 GLN HE21 . . 3.880 3.739 3.159 3.924 0.044 6 0 "[ . 1]" 1
30 1 10 GLN HA 1 10 GLN HE22 . . 4.430 3.894 3.415 4.433 0.003 5 0 "[ . 1]" 1
31 1 10 GLN HA 1 11 GLY H . . 2.960 2.157 2.151 2.202 . 0 0 "[ . 1]" 1
32 1 11 GLY H 1 54 THR HA . . 4.160 2.985 2.660 3.379 . 0 0 "[ . 1]" 1
33 1 10 GLN HB3 1 11 GLY H . . 3.820 3.722 3.655 3.915 0.095 6 0 "[ . 1]" 1
34 1 11 GLY H 1 55 VAL MG2 . . 4.080 3.161 2.517 3.412 . 0 0 "[ . 1]" 1
35 1 11 GLY HA2 1 12 GLU H . . 3.360 2.526 2.395 2.569 . 0 0 "[ . 1]" 1
36 1 11 GLY HA3 1 12 GLU H . . 3.360 2.604 2.557 2.748 . 0 0 "[ . 1]" 1
37 1 12 GLU H 1 12 GLU HB2 . . 3.430 3.178 3.006 3.346 . 0 0 "[ . 1]" 1
38 1 10 GLN HB2 1 11 GLY H . . 4.730 4.402 4.301 4.577 . 0 0 "[ . 1]" 1
39 1 13 VAL H 1 51 ASP H . . 4.410 3.273 2.964 4.119 . 0 0 "[ . 1]" 1
40 1 12 GLU HA 1 13 VAL H . . 3.080 2.201 2.193 2.208 . 0 0 "[ . 1]" 1
41 1 13 VAL H 1 13 VAL HB . . 3.350 2.510 2.477 2.547 . 0 0 "[ . 1]" 1
42 1 12 GLU HB2 1 13 VAL H . . 4.160 4.015 3.920 4.085 . 0 0 "[ . 1]" 1
43 1 13 VAL H 1 13 VAL MG1 . . 4.180 3.761 3.756 3.764 . 0 0 "[ . 1]" 1
44 1 13 VAL H 1 13 VAL MG2 . . 3.300 2.100 2.034 2.182 . 0 0 "[ . 1]" 1
45 1 13 VAL HA 1 14 ILE H . . 3.290 2.172 2.140 2.198 . 0 0 "[ . 1]" 1
46 1 14 ILE H 1 14 ILE HB . . 4.040 2.964 2.590 3.048 . 0 0 "[ . 1]" 1
47 1 13 VAL MG1 1 14 ILE H . . 4.180 2.447 2.203 2.664 . 0 0 "[ . 1]" 1
48 1 14 ILE H 1 14 ILE MG . . 4.320 2.243 1.920 3.807 . 0 0 "[ . 1]" 1
49 1 13 VAL MG2 1 14 ILE H . . 4.300 3.938 3.862 4.061 . 0 0 "[ . 1]" 1
50 1 14 ILE H 1 15 GLU H . . 3.120 1.913 1.883 1.984 . 0 0 "[ . 1]" 1
51 1 15 GLU H 1 23 ARG H . . 3.820 3.495 3.286 3.710 . 0 0 "[ . 1]" 1
52 1 15 GLU H 1 23 ARG HA . . 5.140 5.084 4.907 5.179 0.039 3 0 "[ . 1]" 1
53 1 13 VAL HA 1 15 GLU H . . 3.820 3.766 3.653 3.825 0.005 3 0 "[ . 1]" 1
54 1 14 ILE HB 1 15 GLU H . . 4.090 3.889 2.865 4.068 . 0 0 "[ . 1]" 1
55 1 14 ILE MG 1 15 GLU H . . 3.400 2.317 1.938 3.502 0.102 7 0 "[ . 1]" 1
56 1 13 VAL MG2 1 15 GLU H . . 4.990 4.761 4.626 4.879 . 0 0 "[ . 1]" 1
57 1 15 GLU HA 1 16 ASN H . . 2.990 2.307 2.247 2.348 . 0 0 "[ . 1]" 1
58 1 15 GLU HB3 1 16 ASN H . . 3.650 3.238 2.672 3.614 . 0 0 "[ . 1]" 1
59 1 15 GLU HB2 1 16 ASN H . . 4.200 4.118 4.000 4.199 . 0 0 "[ . 1]" 1
60 1 16 ASN HA 1 17 LEU H . . 3.120 2.160 2.140 2.238 . 0 0 "[ . 1]" 1
61 1 20 ALA H 1 21 THR H . . 3.640 2.839 2.616 3.016 . 0 0 "[ . 1]" 1
62 1 20 ALA HA 1 21 THR H . . 3.420 2.721 2.556 2.937 . 0 0 "[ . 1]" 1
63 1 21 THR H 1 21 THR HB . . 3.930 3.338 2.784 3.893 . 0 0 "[ . 1]" 1
64 1 20 ALA MB 1 21 THR H . . 3.980 3.682 3.622 3.719 . 0 0 "[ . 1]" 1
65 1 21 THR H 1 21 THR MG . . 4.140 3.512 2.482 3.998 . 0 0 "[ . 1]" 1
66 1 15 GLU HB3 1 23 ARG H . . 4.420 4.007 3.322 4.429 0.009 6 0 "[ . 1]" 1
67 1 13 VAL MG1 1 23 ARG H . . 4.390 3.333 3.154 3.639 . 0 0 "[ . 1]" 1
68 1 13 VAL MG2 1 23 ARG H . . 4.700 4.515 4.365 4.707 0.007 4 0 "[ . 1]" 1
69 1 24 VAL H 1 32 VAL H . . 3.880 2.968 2.666 3.309 . 0 0 "[ . 1]" 1
70 1 23 ARG HA 1 24 VAL H . . 3.100 2.166 2.141 2.194 . 0 0 "[ . 1]" 1
71 1 24 VAL H 1 32 VAL MG2 . . 4.080 2.565 2.223 2.865 . 0 0 "[ . 1]" 1
72 1 27 GLU H 1 28 ASN H . . 3.700 2.306 2.204 2.419 . 0 0 "[ . 1]" 1
73 1 28 ASN H 1 29 GLY H . . 3.420 2.585 2.429 2.637 . 0 0 "[ . 1]" 1
74 1 28 ASN H 1 28 ASN HB2 . . 3.910 2.486 2.179 3.578 . 0 0 "[ . 1]" 1
75 1 28 ASN H 1 28 ASN HB3 . . 3.910 3.398 2.728 3.615 . 0 0 "[ . 1]" 1
76 1 27 GLU HA 1 29 GLY H . . 4.360 3.701 3.596 3.794 . 0 0 "[ . 1]" 1
77 1 41 ARG H 1 41 ARG HB2 . . 4.200 3.234 2.498 3.642 . 0 0 "[ . 1]" 1
78 1 41 ARG H 1 41 ARG HB3 . . 4.200 2.629 2.387 3.611 . 0 0 "[ . 1]" 1
79 1 8 GLN H 1 56 GLU HA . . 5.170 4.789 4.508 4.993 . 0 0 "[ . 1]" 1
80 1 7 ILE HB 1 8 GLN H . . 3.470 3.154 3.082 3.257 . 0 0 "[ . 1]" 1
81 1 8 GLN H 1 8 GLN HG2 . . 4.050 2.673 1.942 3.809 . 0 0 "[ . 1]" 1
82 1 8 GLN H 1 8 GLN HG3 . . 4.050 2.934 2.167 3.520 . 0 0 "[ . 1]" 1
83 1 30 HIS HA 1 31 VAL H . . 3.090 2.245 2.189 2.372 . 0 0 "[ . 1]" 1
84 1 31 VAL H 1 31 VAL MG2 . . 3.400 1.995 1.897 2.200 . 0 0 "[ . 1]" 1
85 1 31 VAL HA 1 32 VAL H . . 3.060 2.175 2.142 2.252 . 0 0 "[ . 1]" 1
86 1 32 VAL H 1 32 VAL MG2 . . 3.380 2.101 2.010 2.410 . 0 0 "[ . 1]" 1
87 1 32 VAL H 1 32 VAL MG1 . . 3.480 2.650 2.517 2.913 . 0 0 "[ . 1]" 1
88 1 31 VAL HB 1 32 VAL H . . 4.490 3.137 2.798 3.393 . 0 0 "[ . 1]" 1
89 1 32 VAL H 1 33 LEU H . . 4.670 4.473 4.311 4.515 . 0 0 "[ . 1]" 1
90 1 32 VAL HA 1 33 LEU H . . 3.120 2.199 2.162 2.212 . 0 0 "[ . 1]" 1
91 1 32 VAL HB 1 33 LEU H . . 3.220 2.993 2.939 3.175 . 0 0 "[ . 1]" 1
92 1 32 VAL MG2 1 33 LEU H . . 4.060 3.774 3.658 3.922 . 0 0 "[ . 1]" 1
93 1 32 VAL MG1 1 33 LEU H . . 4.230 3.931 3.797 4.005 . 0 0 "[ . 1]" 1
94 1 33 LEU HA 1 34 GLY H . . 3.050 2.180 2.145 2.194 . 0 0 "[ . 1]" 1
95 1 32 VAL MG2 1 34 GLY H . . 5.060 4.664 4.386 5.074 0.014 8 0 "[ . 1]" 1
96 1 36 ILE H 1 36 ILE HB . . 3.780 2.817 2.675 2.958 . 0 0 "[ . 1]" 1
97 1 36 ILE HA 1 37 SER H . . 3.350 2.208 2.157 2.246 . 0 0 "[ . 1]" 1
98 1 36 ILE MG 1 37 SER H . . 4.100 3.812 3.646 4.003 . 0 0 "[ . 1]" 1
99 1 40 MET H 1 42 MET HB2 . . 5.430 5.325 5.157 5.431 0.001 1 0 "[ . 1]" 1
100 1 30 HIS H 1 30 HIS HD2 . . 4.240 2.897 1.944 3.744 . 0 0 "[ . 1]" 1
101 1 29 GLY H 1 30 HIS H . . 3.460 2.491 2.209 2.707 . 0 0 "[ . 1]" 1
102 1 44 TYR H 1 44 TYR QD . . 4.760 3.435 3.152 3.767 . 0 0 "[ . 1]" 1
103 1 44 TYR H 1 45 ILE H . . 4.490 2.964 2.871 3.265 . 0 0 "[ . 1]" 1
104 1 44 TYR HA 1 45 ILE H . . 3.270 2.545 2.321 2.654 . 0 0 "[ . 1]" 1
105 1 41 ARG HA 1 45 ILE H . . 4.950 3.680 3.180 4.087 . 0 0 "[ . 1]" 1
106 1 45 ILE H 1 45 ILE HB . . 3.830 3.613 3.587 3.650 . 0 0 "[ . 1]" 1
107 1 45 ILE H 1 45 ILE HG13 . . 4.110 2.757 1.979 3.800 . 0 0 "[ . 1]" 1
108 1 45 ILE H 1 45 ILE HG12 . . 4.110 2.673 1.992 3.755 . 0 0 "[ . 1]" 1
109 1 45 ILE H 1 45 ILE MG . . 3.950 2.297 2.004 2.634 . 0 0 "[ . 1]" 1
110 1 45 ILE H 1 45 ILE MD . . 4.410 3.330 1.865 3.757 . 0 0 "[ . 1]" 1
111 1 45 ILE H 1 47 ILE MD . . 5.450 4.869 4.089 5.447 . 0 0 "[ . 1]" 1
112 1 46 ARG H 1 47 ILE H . . 4.630 4.126 3.022 4.558 . 0 0 "[ . 1]" 1
113 1 45 ILE HA 1 46 ARG H . . 3.220 2.435 2.218 2.621 . 0 0 "[ . 1]" 1
114 1 45 ILE HB 1 46 ARG H . . 3.570 2.376 1.952 2.905 . 0 0 "[ . 1]" 1
115 1 45 ILE MG 1 46 ARG H . . 4.120 3.636 3.347 3.911 . 0 0 "[ . 1]" 1
116 1 45 ILE MD 1 46 ARG H . . 4.490 3.773 2.488 4.424 . 0 0 "[ . 1]" 1
117 1 46 ARG HA 1 47 ILE H . . 3.040 2.228 2.140 2.448 . 0 0 "[ . 1]" 1
118 1 47 ILE H 1 47 ILE HB . . 3.300 2.659 2.508 2.776 . 0 0 "[ . 1]" 1
119 1 47 ILE H 1 47 ILE HG12 . . 4.240 3.824 3.213 4.224 . 0 0 "[ . 1]" 1
120 1 47 ILE H 1 47 ILE HG13 . . 4.240 2.604 1.953 2.996 . 0 0 "[ . 1]" 1
121 1 47 ILE H 1 47 ILE MG . . 4.040 3.839 3.766 3.901 . 0 0 "[ . 1]" 1
122 1 47 ILE HA 1 48 LEU H . . 2.980 2.212 2.149 2.265 . 0 0 "[ . 1]" 1
123 1 47 ILE HB 1 48 LEU H . . 4.150 3.964 3.757 4.153 0.003 6 0 "[ . 1]" 1
124 1 13 VAL MG1 1 48 LEU H . . 4.530 4.416 4.194 4.539 0.009 5 0 "[ . 1]" 1
125 1 13 VAL MG2 1 48 LEU H . . 4.640 4.351 3.892 4.652 0.012 4 0 "[ . 1]" 1
126 1 47 ILE MG 1 48 LEU H . . 3.570 2.260 1.921 2.674 . 0 0 "[ . 1]" 1
127 1 48 LEU H 1 51 ASP HB2 . . 4.570 3.611 2.964 4.217 . 0 0 "[ . 1]" 1
128 1 48 LEU H 1 51 ASP HB3 . . 4.570 3.976 3.400 4.502 . 0 0 "[ . 1]" 1
129 1 14 ILE HA 1 50 GLY H . . 4.410 3.958 3.674 4.256 . 0 0 "[ . 1]" 1
130 1 49 PRO HA 1 50 GLY H . . 3.060 2.167 2.157 2.181 . 0 0 "[ . 1]" 1
131 1 13 VAL MG1 1 50 GLY H . . 3.990 3.220 2.610 3.622 . 0 0 "[ . 1]" 1
132 1 13 VAL MG2 1 50 GLY H . . 4.920 4.072 3.745 4.527 . 0 0 "[ . 1]" 1
133 1 50 GLY H 1 51 ASP H . . 3.360 2.052 1.903 2.677 . 0 0 "[ . 1]" 1
134 1 51 ASP H 1 51 ASP HB2 . . 3.460 2.667 2.230 2.872 . 0 0 "[ . 1]" 1
135 1 51 ASP H 1 51 ASP HB3 . . 3.460 2.675 2.501 2.881 . 0 0 "[ . 1]" 1
136 1 13 VAL HB 1 51 ASP H . . 3.570 2.591 2.273 3.059 . 0 0 "[ . 1]" 1
137 1 13 VAL MG1 1 51 ASP H . . 4.410 4.018 3.705 4.221 . 0 0 "[ . 1]" 1
138 1 13 VAL MG2 1 51 ASP H . . 4.470 3.621 3.290 4.005 . 0 0 "[ . 1]" 1
139 1 51 ASP HA 1 52 LYS H . . 3.310 2.210 2.174 2.363 . 0 0 "[ . 1]" 1
140 1 66 ARG H 1 66 ARG HG2 . . 4.580 2.078 1.963 2.214 . 0 0 "[ . 1]" 1
141 1 13 VAL H 1 53 VAL H . . 4.720 4.050 3.850 4.323 . 0 0 "[ . 1]" 1
142 1 52 LYS HA 1 53 VAL H . . 3.010 2.143 2.141 2.148 . 0 0 "[ . 1]" 1
143 1 12 GLU HA 1 53 VAL H . . 4.190 2.744 2.557 3.064 . 0 0 "[ . 1]" 1
144 1 12 GLU HB2 1 53 VAL H . . 4.890 4.445 4.086 4.850 . 0 0 "[ . 1]" 1
145 1 53 VAL H 1 53 VAL MG1 . . 4.150 3.007 2.964 3.041 . 0 0 "[ . 1]" 1
146 1 53 VAL H 1 53 VAL MG2 . . 3.400 2.238 2.189 2.312 . 0 0 "[ . 1]" 1
147 1 53 VAL HA 1 54 THR H . . 3.390 2.360 2.254 2.431 . 0 0 "[ . 1]" 1
148 1 54 THR H 1 54 THR HB . . 3.650 2.685 2.479 3.107 . 0 0 "[ . 1]" 1
149 1 53 VAL HB 1 54 THR H . . 3.410 2.513 2.351 2.785 . 0 0 "[ . 1]" 1
150 1 54 THR H 1 54 THR MG . . 4.200 3.806 3.650 3.843 . 0 0 "[ . 1]" 1
151 1 53 VAL MG1 1 54 THR H . . 4.110 3.808 3.760 3.896 . 0 0 "[ . 1]" 1
152 1 53 VAL MG2 1 54 THR H . . 4.280 3.358 3.197 3.595 . 0 0 "[ . 1]" 1
153 1 10 GLN HA 1 55 VAL H . . 4.700 3.663 3.431 3.909 . 0 0 "[ . 1]" 1
154 1 55 VAL H 1 55 VAL MG2 . . 3.550 2.174 2.050 2.274 . 0 0 "[ . 1]" 1
155 1 55 VAL HA 1 56 GLU H . . 3.200 2.207 2.180 2.303 . 0 0 "[ . 1]" 1
156 1 55 VAL HB 1 56 GLU H . . 3.380 2.994 2.652 3.102 . 0 0 "[ . 1]" 1
157 1 54 THR HA 1 55 VAL H . . 3.540 2.240 2.206 2.252 . 0 0 "[ . 1]" 1
158 1 54 THR MG 1 55 VAL H . . 3.840 2.231 2.132 2.451 . 0 0 "[ . 1]" 1
159 1 55 VAL H 1 65 ALA MB . . 5.600 5.605 5.575 5.629 0.029 3 0 "[ . 1]" 1
160 1 7 ILE H 1 57 LEU H . . 3.770 3.604 2.993 3.776 0.006 4 0 "[ . 1]" 1
161 1 56 GLU HA 1 57 LEU H . . 3.030 2.144 2.140 2.163 . 0 0 "[ . 1]" 1
162 1 7 ILE MD 1 57 LEU H . . 3.630 3.371 2.985 3.640 0.010 7 0 "[ . 1]" 1
163 1 57 LEU HA 1 58 THR H . . 2.930 2.248 2.139 2.342 . 0 0 "[ . 1]" 1
164 1 58 THR H 1 58 THR HB . . 3.880 3.534 3.451 3.611 . 0 0 "[ . 1]" 1
165 1 58 THR H 1 58 THR MG . . 3.800 3.205 2.409 3.411 . 0 0 "[ . 1]" 1
166 1 60 TYR H 1 61 ASP HA . . 5.310 5.209 5.148 5.279 . 0 0 "[ . 1]" 1
167 1 58 THR MG 1 60 TYR H . . 4.250 3.935 3.680 4.209 . 0 0 "[ . 1]" 1
168 1 60 TYR H 1 61 ASP H . . 3.520 2.699 2.564 2.772 . 0 0 "[ . 1]" 1
169 1 61 ASP H 1 64 ARG HG2 . . 5.280 4.809 3.764 5.305 0.025 10 0 "[ . 1]" 1
170 1 58 THR MG 1 61 ASP H . . 5.190 4.720 3.986 5.181 . 0 0 "[ . 1]" 1
171 1 61 ASP H 1 62 LEU H . . 4.490 4.189 3.889 4.365 . 0 0 "[ . 1]" 1
172 1 62 LEU H 1 63 SER H . . 3.800 2.418 1.971 2.659 . 0 0 "[ . 1]" 1
173 1 63 SER H 1 64 ARG H . . 3.280 2.591 2.368 3.028 . 0 0 "[ . 1]" 1
174 1 61 ASP HA 1 63 SER H . . 4.130 3.659 3.127 4.136 0.006 6 0 "[ . 1]" 1
175 1 63 SER H 1 64 ARG HG2 . . 3.850 3.048 2.752 3.603 . 0 0 "[ . 1]" 1
176 1 32 VAL HA 1 64 ARG H . . 5.500 4.920 4.168 5.462 . 0 0 "[ . 1]" 1
177 1 64 ARG H 1 65 ALA MB . . 4.590 4.013 3.838 4.197 . 0 0 "[ . 1]" 1
178 1 64 ARG HA 1 65 ALA H . . 3.270 2.155 2.140 2.237 . 0 0 "[ . 1]" 1
179 1 32 VAL HB 1 65 ALA H . . 4.120 3.484 2.713 3.890 . 0 0 "[ . 1]" 1
180 1 65 ALA H 1 65 ALA MB . . 3.590 2.540 2.461 2.797 . 0 0 "[ . 1]" 1
181 1 65 ALA HA 1 66 ARG H . . 3.270 2.466 2.305 2.554 . 0 0 "[ . 1]" 1
182 1 65 ALA MB 1 66 ARG H . . 3.720 2.345 2.076 2.738 . 0 0 "[ . 1]" 1
183 1 66 ARG H 1 66 ARG HB3 . . 3.700 2.789 2.610 2.900 . 0 0 "[ . 1]" 1
184 1 54 THR H 1 68 VAL H . . 4.480 4.233 4.165 4.284 . 0 0 "[ . 1]" 1
185 1 67 ILE HA 1 68 VAL H . . 3.300 2.169 2.142 2.193 . 0 0 "[ . 1]" 1
186 1 68 VAL H 1 68 VAL HB . . 3.710 2.853 2.789 2.896 . 0 0 "[ . 1]" 1
187 1 66 ARG HG3 1 68 VAL H . . 5.170 5.013 4.712 5.175 0.005 7 0 "[ . 1]" 1
188 1 54 THR H 1 69 PHE H . . 5.070 5.015 4.974 5.068 . 0 0 "[ . 1]" 1
189 1 68 VAL HA 1 69 PHE H . . 3.110 2.389 2.386 2.397 . 0 0 "[ . 1]" 1
190 1 68 VAL MG2 1 69 PHE H . . 4.430 3.967 3.956 3.974 . 0 0 "[ . 1]" 1
191 1 47 ILE MD 1 53 VAL MG1 . . 5.010 4.879 4.515 5.015 0.005 2 0 "[ . 1]" 1
192 1 45 ILE MD 1 47 ILE MD . . 4.330 2.097 1.823 2.835 . 0 0 "[ . 1]" 1
193 1 36 ILE MG 1 47 ILE MD . . 4.950 2.975 2.448 3.591 . 0 0 "[ . 1]" 1
194 1 36 ILE HB 1 47 ILE MD . . 4.950 4.105 3.758 4.671 . 0 0 "[ . 1]" 1
195 1 13 VAL MG2 1 47 ILE MG . . 3.530 2.900 2.428 3.363 . 0 0 "[ . 1]" 1
196 1 13 VAL MG2 1 53 VAL MG2 . . 3.560 2.282 2.052 2.412 . 0 0 "[ . 1]" 1
197 1 14 ILE MG 1 15 GLU HB3 . . 4.470 3.577 3.130 4.466 . 0 0 "[ . 1]" 1
198 1 32 VAL MG1 1 55 VAL HB . . 4.420 4.321 3.659 4.508 0.088 4 0 "[ . 1]" 1
199 1 53 VAL HB 1 54 THR HB . . 5.500 4.947 4.788 5.238 . 0 0 "[ . 1]" 1
200 1 8 GLN HA 1 56 GLU HA . . 3.370 2.423 2.299 2.568 . 0 0 "[ . 1]" 1
201 1 8 GLN HA 1 8 GLN HG2 . . 4.000 3.333 2.709 3.758 . 0 0 "[ . 1]" 1
202 1 8 GLN HA 1 8 GLN HG3 . . 4.000 3.473 2.787 3.960 . 0 0 "[ . 1]" 1
203 1 8 GLN HA 1 54 THR MG . . 4.630 3.461 3.109 3.884 . 0 0 "[ . 1]" 1
204 1 7 ILE MD 1 8 GLN HA . . 4.440 3.940 3.781 4.049 . 0 0 "[ . 1]" 1
205 1 8 GLN HA 1 55 VAL MG2 . . 4.950 4.698 4.256 4.958 0.008 4 0 "[ . 1]" 1
206 1 21 THR HA 1 35 HIS HA . . 3.710 2.516 1.997 2.888 . 0 0 "[ . 1]" 1
207 1 55 VAL HA 1 55 VAL MG2 . . 3.420 3.181 3.174 3.201 . 0 0 "[ . 1]" 1
208 1 56 GLU HA 1 56 GLU HG2 . . 4.030 2.606 2.077 3.092 . 0 0 "[ . 1]" 1
209 1 56 GLU HA 1 56 GLU HG3 . . 4.030 2.506 2.062 3.406 . 0 0 "[ . 1]" 1
210 1 7 ILE MD 1 56 GLU HA . . 4.500 4.269 4.009 4.471 . 0 0 "[ . 1]" 1
211 1 55 VAL MG2 1 56 GLU HA . . 4.620 4.281 3.833 4.396 . 0 0 "[ . 1]" 1
212 1 12 GLU HA 1 52 LYS HA . . 3.170 2.327 2.175 2.485 . 0 0 "[ . 1]" 1
213 1 12 GLU HA 1 53 VAL MG2 . . 4.530 3.256 2.914 3.764 . 0 0 "[ . 1]" 1
214 1 31 VAL HA 1 31 VAL MG2 . . 3.600 3.192 3.181 3.202 . 0 0 "[ . 1]" 1
215 1 31 VAL HA 1 31 VAL MG1 . . 3.610 2.347 2.241 2.434 . 0 0 "[ . 1]" 1
216 1 20 ALA MB 1 21 THR HA . . 5.420 4.177 4.100 4.259 . 0 0 "[ . 1]" 1
217 1 47 ILE HB 1 48 LEU HA . . 5.500 4.595 4.456 4.709 . 0 0 "[ . 1]" 1
218 1 21 THR HA 1 21 THR MG . . 3.340 2.228 1.959 2.446 . 0 0 "[ . 1]" 1
219 1 23 ARG HA 1 23 ARG HG2 . . 3.950 2.387 2.185 2.652 . 0 0 "[ . 1]" 1
220 1 23 ARG HA 1 23 ARG HG3 . . 3.950 3.075 2.485 3.744 . 0 0 "[ . 1]" 1
221 1 23 ARG HA 1 32 VAL MG2 . . 3.910 3.870 3.687 3.960 0.050 10 0 "[ . 1]" 1
222 1 13 VAL MG2 1 23 ARG HA . . 5.500 5.525 5.504 5.551 0.051 6 0 "[ . 1]" 1
223 1 12 GLU HB2 1 52 LYS HA . . 3.790 3.044 2.741 3.347 . 0 0 "[ . 1]" 1
224 1 52 LYS HA 1 53 VAL MG1 . . 4.910 3.760 3.728 3.796 . 0 0 "[ . 1]" 1
225 1 10 GLN HA 1 54 THR HA . . 3.240 2.458 2.118 2.717 . 0 0 "[ . 1]" 1
226 1 10 GLN HA 1 54 THR MG . . 4.300 3.186 3.029 3.346 . 0 0 "[ . 1]" 1
227 1 10 GLN HA 1 55 VAL MG2 . . 4.570 3.946 3.701 4.205 . 0 0 "[ . 1]" 1
228 1 64 ARG HB2 1 65 ALA HA . . 4.850 4.462 4.100 4.579 . 0 0 "[ . 1]" 1
229 1 65 ALA HA 1 66 ARG HB3 . . 4.720 4.417 4.324 4.629 . 0 0 "[ . 1]" 1
230 1 65 ALA HA 1 66 ARG HG2 . . 4.480 4.296 4.033 4.485 0.005 3 0 "[ . 1]" 1
231 1 32 VAL MG2 1 65 ALA HA . . 5.180 5.197 5.179 5.217 0.037 2 0 "[ . 1]" 1
232 1 32 VAL MG1 1 65 ALA HA . . 5.500 5.391 4.674 5.563 0.063 3 0 "[ . 1]" 1
233 1 13 VAL MG1 1 14 ILE HA . . 4.390 3.628 3.530 3.796 . 0 0 "[ . 1]" 1
234 1 36 ILE MD 1 37 SER HB2 . . 4.780 4.634 4.404 4.819 0.039 9 0 "[ . 1]" 1
235 1 7 ILE HA 1 7 ILE MD . . 3.800 3.770 3.723 3.801 0.001 9 0 "[ . 1]" 1
236 1 55 VAL MG2 1 67 ILE HA . . 5.500 4.781 4.683 4.839 . 0 0 "[ . 1]" 1
237 1 63 SER HA 1 64 ARG HB3 . . 5.070 4.957 4.895 5.067 . 0 0 "[ . 1]" 1
238 1 6 VAL HA 1 58 THR HA . . 4.350 3.811 3.197 4.333 . 0 0 "[ . 1]" 1
239 1 44 TYR HA 1 44 TYR QD . . 3.830 2.546 2.115 2.801 . 0 0 "[ . 1]" 1
240 1 60 TYR HA 1 60 TYR QD . . 4.040 2.595 2.075 3.082 . 0 0 "[ . 1]" 1
241 1 13 VAL MG1 1 15 GLU HA . . 4.750 3.882 3.574 4.192 . 0 0 "[ . 1]" 1
242 1 14 ILE MG 1 15 GLU HA . . 5.150 3.837 3.695 4.088 . 0 0 "[ . 1]" 1
243 1 8 GLN HB2 1 54 THR MG . . 4.470 2.630 1.947 4.220 . 0 0 "[ . 1]" 1
244 1 7 ILE MD 1 9 MET HG2 . . 4.930 2.853 2.000 4.378 . 0 0 "[ . 1]" 1
245 1 7 ILE MD 1 9 MET HG3 . . 4.930 3.133 2.111 4.892 . 0 0 "[ . 1]" 1
246 1 13 VAL HB 1 49 PRO HA . . 3.640 2.754 2.413 3.391 . 0 0 "[ . 1]" 1
247 1 13 VAL MG1 1 49 PRO HA . . 3.310 2.127 1.929 2.659 . 0 0 "[ . 1]" 1
248 1 13 VAL HA 1 13 VAL MG2 . . 3.680 2.379 2.317 2.411 . 0 0 "[ . 1]" 1
249 1 13 VAL MG1 1 47 ILE MG . . 4.080 3.063 2.679 3.632 . 0 0 "[ . 1]" 1
250 1 13 VAL MG1 1 53 VAL MG1 . . 4.660 4.663 4.623 4.689 0.029 4 0 "[ . 1]" 1
251 1 36 ILE MD 1 36 ILE MG . . 3.860 2.535 1.819 3.255 . 0 0 "[ . 1]" 1
252 1 14 ILE MG 1 15 GLU HB2 . . 5.080 2.440 2.138 2.927 . 0 0 "[ . 1]" 1
253 1 32 VAL MG2 1 55 VAL HB . . 4.730 2.781 2.653 2.977 . 0 0 "[ . 1]" 1
254 1 31 VAL MG2 1 32 VAL HA . . 4.330 4.029 3.709 4.259 . 0 0 "[ . 1]" 1
255 1 32 VAL HA 1 32 VAL MG2 . . 3.470 3.191 3.185 3.202 . 0 0 "[ . 1]" 1
256 1 31 VAL HA 1 32 VAL MG2 . . 4.020 3.842 3.746 3.922 . 0 0 "[ . 1]" 1
257 1 36 ILE MG 1 37 SER HA . . 4.560 3.816 3.574 4.087 . 0 0 "[ . 1]" 1
258 1 36 ILE MD 1 37 SER HB3 . . 4.780 4.648 4.412 4.821 0.041 9 0 "[ . 1]" 1
259 1 40 MET HA 1 42 MET HB2 . . 5.320 5.188 4.860 5.340 0.020 8 0 "[ . 1]" 1
260 1 36 ILE MD 1 41 ARG HA . . 4.450 4.159 3.570 4.678 0.228 1 0 "[ . 1]" 1
261 1 36 ILE MG 1 41 ARG HA . . 4.670 4.416 3.582 4.779 0.109 1 0 "[ . 1]" 1
262 1 30 HIS HB3 1 31 VAL MG1 . . 5.500 5.160 4.750 5.501 0.001 9 0 "[ . 1]" 1
263 1 30 HIS HB2 1 31 VAL MG1 . . 5.500 5.178 4.687 5.445 . 0 0 "[ . 1]" 1
264 1 45 ILE MG 1 47 ILE MD . . 4.880 4.582 3.652 4.861 . 0 0 "[ . 1]" 1
265 1 14 ILE HA 1 49 PRO HA . . 4.720 3.989 3.465 4.534 . 0 0 "[ . 1]" 1
266 1 13 VAL MG2 1 53 VAL MG1 . . 4.790 2.382 2.286 2.519 . 0 0 "[ . 1]" 1
267 1 54 THR HA 1 54 THR MG . . 3.460 2.295 1.996 2.420 . 0 0 "[ . 1]" 1
268 1 8 GLN HB3 1 54 THR MG . . 4.470 2.920 1.973 3.604 . 0 0 "[ . 1]" 1
269 1 10 GLN HB2 1 54 THR MG . . 5.370 5.043 4.443 5.446 0.076 6 0 "[ . 1]" 1
270 1 10 GLN HB3 1 54 THR MG . . 4.970 4.860 4.680 4.977 0.007 7 0 "[ . 1]" 1
271 1 54 THR MG 1 55 VAL MG2 . . 4.200 3.754 3.656 3.907 . 0 0 "[ . 1]" 1
272 1 32 VAL MG2 1 55 VAL MG2 . . 4.170 2.172 1.903 2.483 . 0 0 "[ . 1]" 1
273 1 55 VAL HA 1 65 ALA MB . . 4.200 4.182 4.146 4.224 0.024 6 0 "[ . 1]" 1
274 1 32 VAL HB 1 65 ALA MB . . 4.230 2.289 1.934 2.577 . 0 0 "[ . 1]" 1
275 1 55 VAL HB 1 65 ALA MB . . 3.610 2.573 2.438 2.670 . 0 0 "[ . 1]" 1
276 1 32 VAL MG2 1 65 ALA MB . . 3.510 2.597 2.502 2.824 . 0 0 "[ . 1]" 1
277 1 32 VAL MG1 1 65 ALA MB . . 3.440 2.975 2.278 3.189 . 0 0 "[ . 1]" 1
278 1 55 VAL MG2 1 65 ALA MB . . 3.950 3.497 3.283 3.623 . 0 0 "[ . 1]" 1
279 1 61 ASP HA 1 64 ARG HG2 . . 5.040 4.618 3.862 5.054 0.014 6 0 "[ . 1]" 1
280 1 66 ARG HG2 1 68 VAL MG2 . . 4.570 3.771 3.286 4.388 . 0 0 "[ . 1]" 1
281 1 66 ARG HG3 1 68 VAL MG2 . . 3.660 2.594 2.399 2.933 . 0 0 "[ . 1]" 1
282 1 65 ALA MB 1 66 ARG HG3 . . 5.180 4.719 4.296 5.165 . 0 0 "[ . 1]" 1
283 1 3 LYS H 1 3 LYS QB . . 3.580 2.987 2.578 3.397 . 0 0 "[ . 1]" 1
284 1 4 ASP H 1 4 ASP QB . . 3.650 2.613 2.127 3.191 . 0 0 "[ . 1]" 1
285 1 4 ASP QB 1 5 ASP H . . 3.970 3.010 1.927 3.838 . 0 0 "[ . 1]" 1
286 1 5 ASP H 1 6 VAL QG . . 3.810 3.095 2.797 3.512 . 0 0 "[ . 1]" 1
287 1 6 VAL H 1 6 VAL QG . . 3.190 2.050 1.892 2.264 . 0 0 "[ . 1]" 1
288 1 6 VAL QG 1 7 ILE H . . 4.250 3.269 1.965 3.599 . 0 0 "[ . 1]" 1
289 1 7 ILE MD 1 9 MET QG . . 4.290 2.579 1.842 4.086 . 0 0 "[ . 1]" 1
290 1 8 GLN H 1 8 GLN QB . . 3.340 2.603 2.461 2.721 . 0 0 "[ . 1]" 1
291 1 8 GLN QB 1 54 THR MG . . 3.610 2.116 1.934 2.877 . 0 0 "[ . 1]" 1
292 1 8 GLN QE 1 8 GLN QG . . 2.920 2.170 2.073 2.353 . 0 0 "[ . 1]" 1
293 1 8 GLN QG 1 54 THR MG . . 4.340 3.196 2.593 3.925 . 0 0 "[ . 1]" 1
294 1 8 GLN QG 1 56 GLU HA . . 5.340 4.743 3.562 5.358 0.018 7 0 "[ . 1]" 1
295 1 9 MET H 1 9 MET QB . . 3.380 2.434 2.298 2.635 . 0 0 "[ . 1]" 1
296 1 9 MET HA 1 10 GLN QG . . 5.180 3.854 3.244 5.081 . 0 0 "[ . 1]" 1
297 1 9 MET QB 1 10 GLN H . . 3.310 2.764 2.344 3.264 . 0 0 "[ . 1]" 1
298 1 10 GLN H 1 10 GLN QG . . 4.320 2.888 2.235 3.875 . 0 0 "[ . 1]" 1
299 1 10 GLN HA 1 10 GLN QG . . 3.500 2.613 2.051 3.069 . 0 0 "[ . 1]" 1
300 1 10 GLN QG 1 11 GLY H . . 4.880 4.428 3.728 4.868 . 0 0 "[ . 1]" 1
301 1 10 GLN QG 1 54 THR HA . . 5.340 4.042 2.816 4.780 . 0 0 "[ . 1]" 1
302 1 10 GLN QG 1 54 THR MG . . 4.070 3.345 2.851 4.040 . 0 0 "[ . 1]" 1
303 1 11 GLY QA 1 55 VAL MG2 . . 4.260 3.296 2.839 3.723 . 0 0 "[ . 1]" 1
304 1 12 GLU H 1 12 GLU QG . . 4.410 3.987 3.895 4.059 . 0 0 "[ . 1]" 1
305 1 12 GLU HA 1 12 GLU QG . . 3.360 2.512 2.419 2.622 . 0 0 "[ . 1]" 1
306 1 12 GLU HB2 1 52 LYS QG . . 4.340 2.852 2.323 4.293 . 0 0 "[ . 1]" 1
307 1 12 GLU QG 1 13 VAL H . . 3.830 2.411 2.208 2.481 . 0 0 "[ . 1]" 1
308 1 12 GLU QG 1 13 VAL MG1 . . 5.180 4.514 4.413 4.551 . 0 0 "[ . 1]" 1
309 1 12 GLU QG 1 52 LYS HA . . 4.730 3.325 3.099 3.684 . 0 0 "[ . 1]" 1
310 1 13 VAL HB 1 51 ASP QB . . 4.400 3.355 3.268 3.493 . 0 0 "[ . 1]" 1
311 1 14 ILE H 1 14 ILE QG . . 4.580 3.983 2.917 4.161 . 0 0 "[ . 1]" 1
312 1 14 ILE MG 1 15 GLU QG . . 4.780 3.824 2.809 4.460 . 0 0 "[ . 1]" 1
313 1 14 ILE QG 1 15 GLU H . . 4.120 3.927 3.751 4.165 0.045 7 0 "[ . 1]" 1
314 1 15 GLU H 1 23 ARG QB . . 3.560 2.980 2.777 3.141 . 0 0 "[ . 1]" 1
315 1 15 GLU HA 1 15 GLU QG . . 3.370 2.281 2.051 2.706 . 0 0 "[ . 1]" 1
316 1 15 GLU HB2 1 23 ARG QB . . 3.770 3.039 1.984 3.733 . 0 0 "[ . 1]" 1
317 1 15 GLU QG 1 16 ASN H . . 3.830 2.557 2.009 3.225 . 0 0 "[ . 1]" 1
318 1 16 ASN H 1 16 ASN QB . . 3.210 2.922 2.529 3.176 . 0 0 "[ . 1]" 1
319 1 16 ASN QB 1 17 LEU H . . 4.430 3.333 2.820 3.846 . 0 0 "[ . 1]" 1
320 1 19 ASN QB 1 19 ASN QD . . 2.910 2.223 2.066 2.473 . 0 0 "[ . 1]" 1
321 1 21 THR HA 1 35 HIS QB . . 4.580 3.246 2.444 3.415 . 0 0 "[ . 1]" 1
322 1 23 ARG H 1 23 ARG QB . . 3.480 2.441 2.350 2.536 . 0 0 "[ . 1]" 1
323 1 23 ARG HA 1 23 ARG QD . . 4.890 3.616 2.535 3.995 . 0 0 "[ . 1]" 1
324 1 23 ARG QB 1 23 ARG QD . . 3.260 2.093 2.006 2.131 . 0 0 "[ . 1]" 1
325 1 23 ARG QB 1 31 VAL HB . . 3.770 3.092 2.555 3.535 . 0 0 "[ . 1]" 1
326 1 23 ARG QB 1 31 VAL MG1 . . 4.070 3.804 3.608 4.076 0.006 4 0 "[ . 1]" 1
327 1 23 ARG QB 1 31 VAL MG2 . . 4.420 3.857 3.194 4.432 0.012 4 0 "[ . 1]" 1
328 1 23 ARG QD 1 31 VAL MG1 . . 4.040 3.719 3.007 4.038 . 0 0 "[ . 1]" 1
329 1 26 LEU QB 1 27 GLU QB . . 4.030 3.725 3.483 3.934 . 0 0 "[ . 1]" 1
330 1 26 LEU QB 1 27 GLU QG . . 5.180 3.472 2.903 4.103 . 0 0 "[ . 1]" 1
331 1 27 GLU H 1 27 GLU QB . . 3.040 2.472 2.194 2.704 . 0 0 "[ . 1]" 1
332 1 27 GLU H 1 27 GLU QG . . 3.370 2.468 1.957 3.102 . 0 0 "[ . 1]" 1
333 1 27 GLU HA 1 27 GLU QG . . 3.490 2.973 2.132 3.450 . 0 0 "[ . 1]" 1
334 1 27 GLU QB 1 28 ASN H . . 3.900 3.070 2.532 3.587 . 0 0 "[ . 1]" 1
335 1 28 ASN H 1 28 ASN QB . . 3.350 2.354 2.158 2.648 . 0 0 "[ . 1]" 1
336 1 28 ASN QB 1 28 ASN QD . . 3.100 2.311 2.063 2.567 . 0 0 "[ . 1]" 1
337 1 30 HIS H 1 30 HIS QB . . 3.460 2.487 2.226 2.597 . 0 0 "[ . 1]" 1
338 1 30 HIS QB 1 31 VAL H . . 3.770 2.828 2.531 2.984 . 0 0 "[ . 1]" 1
339 1 30 HIS QB 1 31 VAL MG1 . . 4.800 4.570 4.395 4.704 . 0 0 "[ . 1]" 1
340 1 30 HIS QB 1 31 VAL MG2 . . 4.240 4.115 3.931 4.222 . 0 0 "[ . 1]" 1
341 1 34 GLY QA 1 35 HIS H . . 3.110 2.265 2.231 2.282 . 0 0 "[ . 1]" 1
342 1 35 HIS H 1 35 HIS QB . . 3.650 3.002 2.900 3.288 . 0 0 "[ . 1]" 1
343 1 35 HIS QB 1 36 ILE H . . 3.820 2.792 2.764 2.820 . 0 0 "[ . 1]" 1
344 1 36 ILE H 1 36 ILE QG . . 4.630 4.076 4.016 4.129 . 0 0 "[ . 1]" 1
345 1 36 ILE MG 1 41 ARG QG . . 4.570 3.601 2.078 4.432 . 0 0 "[ . 1]" 1
346 1 36 ILE MD 1 41 ARG QD . . 5.340 3.090 1.885 4.888 . 0 0 "[ . 1]" 1
347 1 37 SER H 1 37 SER QB . . 3.680 2.899 2.609 3.279 . 0 0 "[ . 1]" 1
348 1 37 SER HA 1 41 ARG QG . . 4.650 3.410 2.019 4.652 0.002 7 0 "[ . 1]" 1
349 1 37 SER HA 1 41 ARG QD . . 4.410 2.793 1.992 4.582 0.172 1 0 "[ . 1]" 1
350 1 39 LYS HA 1 39 LYS QG . . 3.700 2.666 2.142 3.342 . 0 0 "[ . 1]" 1
351 1 39 LYS HA 1 39 LYS QD . . 4.410 4.060 3.712 4.349 . 0 0 "[ . 1]" 1
352 1 39 LYS QB 1 40 MET H . . 4.140 3.097 2.237 3.661 . 0 0 "[ . 1]" 1
353 1 40 MET H 1 40 MET QB . . 3.390 2.290 2.173 2.572 . 0 0 "[ . 1]" 1
354 1 40 MET QB 1 41 ARG H . . 4.270 3.029 2.386 3.636 . 0 0 "[ . 1]" 1
355 1 41 ARG H 1 41 ARG QB . . 3.680 2.435 2.252 2.609 . 0 0 "[ . 1]" 1
356 1 41 ARG HA 1 41 ARG QG . . 3.620 3.113 2.408 3.420 . 0 0 "[ . 1]" 1
357 1 41 ARG HA 1 41 ARG QD . . 4.250 3.732 2.073 4.282 0.032 7 0 "[ . 1]" 1
358 1 41 ARG QB 1 41 ARG QD . . 3.280 2.123 1.962 2.377 . 0 0 "[ . 1]" 1
359 1 41 ARG QB 1 42 MET H . . 4.360 3.399 2.930 3.750 . 0 0 "[ . 1]" 1
360 1 41 ARG QB 1 45 ILE H . . 5.340 5.243 4.627 5.361 0.021 6 0 "[ . 1]" 1
361 1 43 HIS QB 1 44 TYR H . . 4.320 3.520 3.216 3.747 . 0 0 "[ . 1]" 1
362 1 44 TYR QB 1 45 ILE H . . 4.480 3.901 3.812 3.964 . 0 0 "[ . 1]" 1
363 1 45 ILE QG 1 47 ILE HB . . 5.260 4.884 4.303 5.250 . 0 0 "[ . 1]" 1
364 1 45 ILE QG 1 47 ILE QG . . 3.730 2.678 2.017 3.738 0.008 5 0 "[ . 1]" 1
365 1 46 ARG HA 1 46 ARG QD . . 4.350 3.555 2.014 4.344 . 0 0 "[ . 1]" 1
366 1 46 ARG QB 1 46 ARG QD . . 3.290 2.275 2.089 2.569 . 0 0 "[ . 1]" 1
367 1 47 ILE H 1 47 ILE QG . . 3.700 2.560 1.937 2.936 . 0 0 "[ . 1]" 1
368 1 48 LEU H 1 51 ASP QB . . 3.860 3.339 2.790 3.856 . 0 0 "[ . 1]" 1
369 1 49 PRO QB 1 50 GLY H . . 3.940 3.393 3.165 3.570 . 0 0 "[ . 1]" 1
370 1 51 ASP H 1 51 ASP QB . . 2.980 2.353 2.159 2.440 . 0 0 "[ . 1]" 1
371 1 51 ASP QB 1 52 LYS H . . 4.210 3.567 3.259 3.653 . 0 0 "[ . 1]" 1
372 1 52 LYS H 1 52 LYS QB . . 3.400 2.276 2.166 2.423 . 0 0 "[ . 1]" 1
373 1 52 LYS HA 1 52 LYS QG . . 3.440 2.272 2.123 2.487 . 0 0 "[ . 1]" 1
374 1 52 LYS HA 1 52 LYS QD . . 3.990 3.593 2.938 3.991 0.001 5 0 "[ . 1]" 1
375 1 52 LYS QB 1 53 VAL MG1 . . 5.120 4.206 4.170 4.276 . 0 0 "[ . 1]" 1
376 1 52 LYS QD 1 52 LYS QG . . 2.340 2.037 2.024 2.072 . 0 0 "[ . 1]" 1
377 1 52 LYS QG 1 53 VAL H . . 4.210 3.736 2.718 4.203 . 0 0 "[ . 1]" 1
378 1 56 GLU H 1 56 GLU QB . . 3.450 2.305 2.219 2.590 . 0 0 "[ . 1]" 1
379 1 56 GLU HA 1 56 GLU QG . . 3.460 2.162 2.033 2.273 . 0 0 "[ . 1]" 1
380 1 56 GLU QB 1 57 LEU H . . 4.190 3.584 3.234 3.745 . 0 0 "[ . 1]" 1
381 1 56 GLU QG 1 57 LEU H . . 4.170 3.328 3.031 3.569 . 0 0 "[ . 1]" 1
382 1 60 TYR H 1 60 TYR QB . . 3.430 2.298 2.102 2.578 . 0 0 "[ . 1]" 1
383 1 60 TYR QB 1 61 ASP H . . 3.900 2.589 2.505 2.916 . 0 0 "[ . 1]" 1
384 1 61 ASP H 1 61 ASP QB . . 3.670 2.810 2.574 2.963 . 0 0 "[ . 1]" 1
385 1 61 ASP QB 1 63 SER H . . 4.520 2.717 2.047 3.487 . 0 0 "[ . 1]" 1
386 1 63 SER H 1 63 SER QB . . 3.530 2.577 2.410 2.955 . 0 0 "[ . 1]" 1
387 1 63 SER H 1 64 ARG QD . . 4.440 4.059 2.807 4.444 0.004 4 0 "[ . 1]" 1
388 1 64 ARG HA 1 64 ARG QD . . 4.820 4.355 3.858 4.594 . 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 32
_Distance_constraint_stats_list.Viol_count 313
_Distance_constraint_stats_list.Viol_total 802.489
_Distance_constraint_stats_list.Viol_max 0.497
_Distance_constraint_stats_list.Viol_rms 0.1105
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2508
_Distance_constraint_stats_list.Viol_average_violations_only 0.2564
_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 9 MET 4.338 0.303 6 0 "[ . 1]"
1 11 GLY 4.701 0.315 6 0 "[ . 1]"
1 12 GLU 3.937 0.268 3 0 "[ . 1]"
1 13 VAL 4.568 0.321 3 0 "[ . 1]"
1 14 ILE 5.091 0.315 6 0 "[ . 1]"
1 22 PHE 4.359 0.289 3 0 "[ . 1]"
1 23 ARG 5.091 0.315 6 0 "[ . 1]"
1 24 VAL 6.570 0.388 4 0 "[ . 1]"
1 25 LYS 3.937 0.268 3 0 "[ . 1]"
1 26 LEU 5.742 0.373 3 0 "[ . 1]"
1 30 HIS 5.742 0.373 3 0 "[ . 1]"
1 32 VAL 6.570 0.388 4 0 "[ . 1]"
1 33 LEU 6.268 0.411 8 0 "[ . 1]"
1 34 GLY 4.359 0.289 3 0 "[ . 1]"
1 35 HIS 8.099 0.480 6 0 "[ . 1]"
1 51 ASP 4.568 0.321 3 0 "[ . 1]"
1 52 LYS 4.943 0.298 1 0 "[ . 1]"
1 53 VAL 4.701 0.315 6 0 "[ . 1]"
1 54 THR 11.485 0.497 9 0 "[ . 1]"
1 55 VAL 4.338 0.303 6 0 "[ . 1]"
1 56 GLU 10.149 0.377 6 0 "[ . 1]"
1 65 ALA 6.268 0.411 8 0 "[ . 1]"
1 66 ARG 10.149 0.377 6 0 "[ . 1]"
1 67 ILE 8.099 0.480 6 0 "[ . 1]"
1 68 VAL 2.657 0.232 4 0 "[ . 1]"
1 69 PHE 8.828 0.497 9 0 "[ . 1]"
1 71 ALA 4.943 0.298 1 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 12 GLU H 1 25 LYS O . . 1.800 2.002 1.857 2.068 0.268 3 0 "[ . 1]" 2
2 1 12 GLU N 1 25 LYS O . . 2.700 2.891 2.763 2.961 0.261 6 0 "[ . 1]" 2
3 1 14 ILE H 1 23 ARG O . . 1.800 2.021 1.981 2.046 0.246 6 0 "[ . 1]" 2
4 1 14 ILE N 1 23 ARG O . . 2.700 2.988 2.946 3.015 0.315 6 0 "[ . 1]" 2
5 1 22 PHE H 1 34 GLY O . . 1.800 2.015 1.959 2.062 0.262 3 0 "[ . 1]" 2
6 1 22 PHE N 1 34 GLY O . . 2.700 2.921 2.795 2.989 0.289 3 0 "[ . 1]" 2
7 1 24 VAL H 1 32 VAL O . . 1.800 2.120 2.061 2.161 0.361 2 0 "[ . 1]" 2
8 1 24 VAL N 1 32 VAL O . . 2.700 3.037 3.001 3.088 0.388 4 0 "[ . 1]" 2
9 1 26 LEU H 1 30 HIS O . . 1.800 2.068 1.925 2.165 0.365 3 0 "[ . 1]" 2
10 1 26 LEU N 1 30 HIS O . . 2.700 3.006 2.840 3.073 0.373 3 0 "[ . 1]" 2
11 1 9 MET H 1 55 VAL O . . 1.800 1.851 1.788 2.027 0.227 6 0 "[ . 1]" 2
12 1 9 MET N 1 55 VAL O . . 2.700 2.810 2.748 3.003 0.303 6 0 "[ . 1]" 2
13 1 11 GLY H 1 53 VAL O . . 1.800 2.053 2.010 2.115 0.315 6 0 "[ . 1]" 2
14 1 11 GLY N 1 53 VAL O . . 2.700 2.918 2.730 3.002 0.302 10 0 "[ . 1]" 2
15 1 13 VAL H 1 51 ASP O . . 1.800 2.006 1.949 2.052 0.252 3 0 "[ . 1]" 2
16 1 13 VAL N 1 51 ASP O . . 2.700 2.951 2.904 3.021 0.321 3 0 "[ . 1]" 2
17 1 54 THR H 1 69 PHE O . . 1.800 2.206 2.183 2.229 0.429 10 0 "[ . 1]" 2
18 1 54 THR N 1 69 PHE O . . 2.700 3.177 3.150 3.197 0.497 9 0 "[ . 1]" 2
19 1 54 THR O 1 68 VAL H . . 1.800 2.005 1.960 2.032 0.232 4 0 "[ . 1]" 2
20 1 54 THR O 1 68 VAL N . . 2.700 2.761 2.723 2.794 0.094 5 0 "[ . 1]" 2
21 1 56 GLU O 1 66 ARG H . . 1.800 1.965 1.788 2.054 0.254 8 0 "[ . 1]" 2
22 1 56 GLU O 1 66 ARG N . . 2.700 2.888 2.739 2.967 0.267 4 0 "[ . 1]" 2
23 1 56 GLU H 1 66 ARG O . . 1.800 2.112 2.081 2.155 0.355 6 0 "[ . 1]" 2
24 1 56 GLU N 1 66 ARG O . . 2.700 3.049 3.007 3.077 0.377 6 0 "[ . 1]" 2
25 1 52 LYS O 1 71 ALA H . . 1.800 2.016 1.998 2.048 0.248 9 0 "[ . 1]" 2
26 1 52 LYS O 1 71 ALA N . . 2.700 2.978 2.944 2.998 0.298 1 0 "[ . 1]" 2
27 1 9 MET O 1 55 VAL H . . 1.800 1.909 1.797 2.021 0.221 8 0 "[ . 1]" 2
28 1 9 MET O 1 55 VAL N . . 2.700 2.860 2.750 2.949 0.249 3 0 "[ . 1]" 2
29 1 35 HIS O 1 67 ILE H . . 1.800 2.239 2.191 2.280 0.480 6 0 "[ . 1]" 2
30 1 35 HIS O 1 67 ILE N . . 2.700 3.071 3.018 3.134 0.434 3 0 "[ . 1]" 2
31 1 33 LEU O 1 65 ALA H . . 1.800 2.109 2.054 2.211 0.411 8 0 "[ . 1]" 2
32 1 33 LEU O 1 65 ALA N . . 2.700 3.018 2.840 3.054 0.354 9 0 "[ . 1]" 2
stop_
save_