NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
606975 |
2n8e   |
25847 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n8e
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 360
_Distance_constraint_stats_list.Viol_count 403
_Distance_constraint_stats_list.Viol_total 507.875
_Distance_constraint_stats_list.Viol_max 1.491
_Distance_constraint_stats_list.Viol_rms 0.0369
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0035
_Distance_constraint_stats_list.Viol_average_violations_only 0.0630
_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 CYS 0.641 0.187 13 0 "[ . 1 . 2]"
1 2 ARG 2.616 0.187 13 0 "[ . 1 . 2]"
1 3 ILE 10.923 1.491 1 7 "[+* *. 1 -**. * 2]"
1 4 HYP 10.375 1.491 1 7 "[+* *. 1 -**. * 2]"
1 5 ASN 0.779 0.137 19 0 "[ . 1 . 2]"
1 6 GLN 0.491 0.089 1 0 "[ . 1 . 2]"
1 7 LYS 1.693 0.159 11 0 "[ . 1 . 2]"
1 8 CYS 0.647 0.159 11 0 "[ . 1 . 2]"
1 9 PHE 0.781 0.077 17 0 "[ . 1 . 2]"
1 10 GLN 0.582 0.089 4 0 "[ . 1 . 2]"
1 11 HIS 0.319 0.049 17 0 "[ . 1 . 2]"
1 12 LEU 0.621 0.088 17 0 "[ . 1 . 2]"
1 13 ASP 0.175 0.042 15 0 "[ . 1 . 2]"
1 14 ASP 0.089 0.063 5 0 "[ . 1 . 2]"
1 15 CYS 0.435 0.063 5 0 "[ . 1 . 2]"
1 16 CYS 1.586 0.169 7 0 "[ . 1 . 2]"
1 17 SER 0.348 0.099 2 0 "[ . 1 . 2]"
1 18 ARG 1.464 0.121 17 0 "[ . 1 . 2]"
1 19 LYS 1.520 0.131 16 0 "[ . 1 . 2]"
1 20 CYS 0.898 0.131 16 0 "[ . 1 . 2]"
1 21 ASN 0.259 0.052 6 0 "[ . 1 . 2]"
1 22 ARG 0.817 0.071 5 0 "[ . 1 . 2]"
1 23 PHE 0.974 0.070 6 0 "[ . 1 . 2]"
1 24 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 LYS 1.530 0.137 19 0 "[ . 1 . 2]"
1 26 CYS 0.720 0.115 8 0 "[ . 1 . 2]"
1 27 VAL 0.988 0.118 16 0 "[ . 1 . 2]"
1 28 LEU 0.547 0.106 4 0 "[ . 1 . 2]"
1 29 PRO 0.554 0.106 4 0 "[ . 1 . 2]"
1 30 GLU 0.006 0.005 18 0 "[ . 1 . 2]"
1 31 THR 0.756 0.153 5 0 "[ . 1 . 2]"
1 32 GLY 0.187 0.044 6 0 "[ . 1 . 2]"
1 33 GLY 0.000 0.000 . 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 15 CYS HA 1 16 CYS H 3.490 . 3.490 2.233 2.064 2.480 . 0 0 "[ . 1 . 2]" 1
2 1 18 ARG HA 1 18 ARG HG2 4.080 . 4.080 2.910 2.348 3.755 . 0 0 "[ . 1 . 2]" 1
3 1 18 ARG HA 1 18 ARG HG3 4.080 . 4.080 2.875 2.444 3.596 . 0 0 "[ . 1 . 2]" 1
4 1 12 LEU H 1 12 LEU HB3 4.000 . 4.000 3.402 2.491 3.843 . 0 0 "[ . 1 . 2]" 1
5 1 19 LYS H 1 19 LYS HB2 4.000 . 4.000 2.639 2.280 3.648 . 0 0 "[ . 1 . 2]" 1
6 1 19 LYS H 1 19 LYS HB3 4.000 . 4.000 3.002 2.440 3.779 . 0 0 "[ . 1 . 2]" 1
7 1 20 CYS H 1 20 CYS HB2 3.930 . 3.930 2.638 2.448 3.123 . 0 0 "[ . 1 . 2]" 1
8 1 20 CYS H 1 20 CYS HB3 3.930 . 3.930 3.617 2.570 3.799 . 0 0 "[ . 1 . 2]" 1
9 1 19 LYS HA 1 20 CYS H 2.890 . 2.890 2.088 1.929 2.195 . 0 0 "[ . 1 . 2]" 1
10 1 19 LYS HB2 1 20 CYS H 4.730 . 4.730 4.197 3.129 4.590 . 0 0 "[ . 1 . 2]" 1
11 1 19 LYS HB3 1 20 CYS H 4.730 . 4.730 3.726 2.454 4.391 . 0 0 "[ . 1 . 2]" 1
12 1 21 ASN H 1 21 ASN HB3 3.520 . 3.520 2.868 2.709 3.029 . 0 0 "[ . 1 . 2]" 1
13 1 21 ASN H 1 21 ASN HB2 4.080 . 4.080 3.722 3.662 3.775 . 0 0 "[ . 1 . 2]" 1
14 1 20 CYS HA 1 21 ASN H 3.000 . 3.000 2.206 2.062 2.299 . 0 0 "[ . 1 . 2]" 1
15 1 22 ARG H 1 22 ARG HB2 3.600 . 3.600 3.598 3.538 3.638 0.038 6 0 "[ . 1 . 2]" 1
16 1 22 ARG H 1 22 ARG HB3 3.600 . 3.600 2.557 2.436 2.631 . 0 0 "[ . 1 . 2]" 1
17 1 21 ASN HA 1 22 ARG H 3.160 . 3.160 2.622 2.523 2.753 . 0 0 "[ . 1 . 2]" 1
18 1 21 ASN HB2 1 22 ARG H 3.090 . 3.090 2.050 1.889 2.241 . 0 0 "[ . 1 . 2]" 1
19 1 21 ASN HB3 1 22 ARG H 3.820 . 3.820 3.544 3.425 3.703 . 0 0 "[ . 1 . 2]" 1
20 1 23 PHE H 1 23 PHE HB2 4.140 . 4.140 2.482 2.352 2.589 . 0 0 "[ . 1 . 2]" 1
21 1 23 PHE H 1 23 PHE HB3 4.140 . 4.140 3.661 3.594 3.735 . 0 0 "[ . 1 . 2]" 1
22 1 25 LYS HA 1 25 LYS HD2 4.490 . 4.490 4.008 2.751 4.573 0.083 1 0 "[ . 1 . 2]" 1
23 1 26 CYS H 1 26 CYS HB2 3.980 . 3.980 2.477 2.313 2.682 . 0 0 "[ . 1 . 2]" 1
24 1 26 CYS H 1 26 CYS HB3 3.980 . 3.980 2.873 2.386 3.580 . 0 0 "[ . 1 . 2]" 1
25 1 25 LYS HA 1 26 CYS H 2.890 . 2.890 2.225 2.081 2.374 . 0 0 "[ . 1 . 2]" 1
26 1 27 VAL H 1 27 VAL HB 3.930 . 3.930 3.804 3.679 3.893 . 0 0 "[ . 1 . 2]" 1
27 1 27 VAL H 1 27 VAL MG1 3.920 . 3.920 3.119 2.772 3.320 . 0 0 "[ . 1 . 2]" 1
28 1 27 VAL H 1 27 VAL MG2 3.330 . 3.330 2.206 2.017 2.384 . 0 0 "[ . 1 . 2]" 1
29 1 27 VAL HA 1 27 VAL MG1 3.440 . 3.440 2.277 2.178 2.348 . 0 0 "[ . 1 . 2]" 1
30 1 27 VAL HA 1 27 VAL MG2 3.660 . 3.660 3.211 3.167 3.241 . 0 0 "[ . 1 . 2]" 1
31 1 26 CYS HA 1 27 VAL H 3.120 . 3.120 2.196 2.131 2.250 . 0 0 "[ . 1 . 2]" 1
32 1 27 VAL HA 1 28 LEU H 2.890 . 2.890 2.260 1.907 2.567 . 0 0 "[ . 1 . 2]" 1
33 1 28 LEU H 1 28 LEU HB2 3.780 . 3.780 2.522 2.320 3.596 . 0 0 "[ . 1 . 2]" 1
34 1 28 LEU H 1 28 LEU HB3 3.780 . 3.780 2.797 2.351 3.640 . 0 0 "[ . 1 . 2]" 1
35 1 28 LEU H 1 28 LEU HG 5.080 . 5.080 4.177 2.980 4.493 . 0 0 "[ . 1 . 2]" 1
36 1 28 LEU H 1 28 LEU MD1 5.500 . 5.500 3.635 1.798 4.252 . 0 0 "[ . 1 . 2]" 1
37 1 28 LEU H 1 28 LEU MD2 5.500 . 5.500 3.920 1.928 4.279 . 0 0 "[ . 1 . 2]" 1
38 1 27 VAL MG1 1 28 LEU H 4.670 . 4.670 3.516 3.212 3.804 . 0 0 "[ . 1 . 2]" 1
39 1 29 PRO HB3 1 30 GLU H 4.100 . 4.100 3.476 3.010 4.105 0.005 18 0 "[ . 1 . 2]" 1
40 1 31 THR H 1 31 THR HB 3.950 . 3.950 3.153 2.561 3.752 . 0 0 "[ . 1 . 2]" 1
41 1 31 THR H 1 31 THR HG1 3.990 . 3.990 2.558 1.822 3.003 . 0 0 "[ . 1 . 2]" 1
42 1 31 THR HA 1 31 THR HG1 3.520 . 3.520 3.036 2.319 3.673 0.153 5 0 "[ . 1 . 2]" 1
43 1 31 THR HA 1 32 GLY H 3.490 . 3.490 3.119 2.044 3.534 0.044 6 0 "[ . 1 . 2]" 1
44 1 1 CYS HA 1 2 ARG H 3.170 . 3.170 2.830 2.313 3.357 0.187 13 0 "[ . 1 . 2]" 1
45 1 3 ILE H 1 3 ILE HB 3.670 . 3.670 3.638 3.577 3.683 0.013 15 0 "[ . 1 . 2]" 1
46 1 3 ILE H 1 3 ILE HG13 3.760 . 3.760 3.119 1.889 3.822 0.062 12 0 "[ . 1 . 2]" 1
47 1 3 ILE H 1 3 ILE HG12 3.760 . 3.760 2.211 1.927 3.369 . 0 0 "[ . 1 . 2]" 1
48 1 3 ILE H 1 3 ILE MG 3.340 . 3.340 2.301 2.084 2.642 . 0 0 "[ . 1 . 2]" 1
49 1 3 ILE MD 1 3 ILE MG 3.210 . 3.210 2.013 1.873 3.142 . 0 0 "[ . 1 . 2]" 1
50 1 3 ILE HB 1 3 ILE MD 3.100 . 3.100 2.476 2.314 3.233 0.133 12 0 "[ . 1 . 2]" 1
51 1 2 ARG HA 1 3 ILE H 2.890 . 2.890 2.251 2.042 2.493 . 0 0 "[ . 1 . 2]" 1
52 1 6 GLN HA 1 7 LYS H 2.920 . 2.920 2.339 2.174 2.637 . 0 0 "[ . 1 . 2]" 1
53 1 7 LYS H 1 7 LYS HB2 3.610 . 3.610 2.659 2.284 3.656 0.046 15 0 "[ . 1 . 2]" 1
54 1 7 LYS H 1 7 LYS HD2 5.500 . 5.500 4.185 3.467 5.236 . 0 0 "[ . 1 . 2]" 1
55 1 7 LYS H 1 7 LYS HD3 5.500 . 5.500 4.549 2.462 5.225 . 0 0 "[ . 1 . 2]" 1
56 1 6 GLN HG2 1 7 LYS H 5.500 . 5.500 4.870 4.526 5.174 . 0 0 "[ . 1 . 2]" 1
57 1 6 GLN HG3 1 7 LYS H 5.500 . 5.500 4.850 3.702 5.427 . 0 0 "[ . 1 . 2]" 1
58 1 7 LYS H 1 7 LYS HB3 3.610 . 3.610 3.412 2.641 3.639 0.029 19 0 "[ . 1 . 2]" 1
59 1 7 LYS HA 1 8 CYS H 3.010 . 3.010 2.195 2.068 2.422 . 0 0 "[ . 1 . 2]" 1
60 1 8 CYS HA 1 9 PHE H 3.550 . 3.550 2.249 2.112 2.437 . 0 0 "[ . 1 . 2]" 1
61 1 9 PHE H 1 9 PHE HB2 4.190 . 4.190 2.689 2.583 2.861 . 0 0 "[ . 1 . 2]" 1
62 1 9 PHE H 1 9 PHE HB3 4.190 . 4.190 3.781 3.726 3.863 . 0 0 "[ . 1 . 2]" 1
63 1 10 GLN H 1 10 GLN HG2 4.310 . 4.310 3.101 2.027 4.378 0.068 4 0 "[ . 1 . 2]" 1
64 1 10 GLN H 1 10 GLN HG3 4.310 . 4.310 3.110 2.043 4.349 0.039 20 0 "[ . 1 . 2]" 1
65 1 10 GLN HA 1 10 GLN HG2 4.230 . 4.230 3.065 2.480 3.833 . 0 0 "[ . 1 . 2]" 1
66 1 10 GLN HA 1 10 GLN HG3 4.230 . 4.230 3.238 2.380 3.776 . 0 0 "[ . 1 . 2]" 1
67 1 9 PHE HB3 1 10 GLN H 4.730 . 4.730 2.324 1.886 3.061 . 0 0 "[ . 1 . 2]" 1
68 1 11 HIS H 1 11 HIS HB2 4.000 . 4.000 2.877 2.437 3.773 . 0 0 "[ . 1 . 2]" 1
69 1 11 HIS H 1 11 HIS HB3 4.000 . 4.000 3.475 2.854 3.741 . 0 0 "[ . 1 . 2]" 1
70 1 12 LEU H 1 12 LEU HB2 4.000 . 4.000 2.743 2.482 3.221 . 0 0 "[ . 1 . 2]" 1
71 1 12 LEU H 1 12 LEU HG 4.350 . 4.350 3.870 2.680 4.438 0.088 17 0 "[ . 1 . 2]" 1
72 1 12 LEU HA 1 12 LEU MD1 3.920 . 3.920 2.966 2.040 3.889 . 0 0 "[ . 1 . 2]" 1
73 1 12 LEU HA 1 12 LEU MD2 3.920 . 3.920 3.390 2.031 3.911 . 0 0 "[ . 1 . 2]" 1
74 1 12 LEU HA 1 13 ASP H 3.170 . 3.170 2.223 2.062 2.818 . 0 0 "[ . 1 . 2]" 1
75 1 13 ASP H 1 13 ASP HB2 3.920 . 3.920 3.098 2.406 3.957 0.037 10 0 "[ . 1 . 2]" 1
76 1 13 ASP H 1 13 ASP HB3 3.920 . 3.920 3.081 2.455 3.732 . 0 0 "[ . 1 . 2]" 1
77 1 29 PRO HA 1 30 GLU H 2.940 . 2.940 2.374 2.097 2.673 . 0 0 "[ . 1 . 2]" 1
78 1 18 ARG HB3 1 18 ARG HE 4.760 . 4.760 3.521 2.121 4.652 . 0 0 "[ . 1 . 2]" 1
79 1 18 ARG HB2 1 18 ARG HE 4.760 . 4.760 3.239 1.881 4.581 . 0 0 "[ . 1 . 2]" 1
80 1 28 LEU HA 1 29 PRO HD3 3.240 . 3.240 2.282 1.987 2.642 . 0 0 "[ . 1 . 2]" 1
81 1 28 LEU HA 1 29 PRO HD2 3.340 . 3.340 2.303 1.962 2.628 . 0 0 "[ . 1 . 2]" 1
82 1 16 CYS H 1 17 SER H 4.600 . 4.600 2.750 2.335 2.976 . 0 0 "[ . 1 . 2]" 1
83 1 5 ASN H 1 6 GLN H 4.220 . 4.220 2.219 1.620 2.999 . 0 0 "[ . 1 . 2]" 1
84 1 17 SER H 1 18 ARG H 4.210 . 4.210 2.457 2.082 2.662 . 0 0 "[ . 1 . 2]" 1
85 1 21 ASN H 1 25 LYS H 3.700 . 3.700 3.048 2.817 3.266 . 0 0 "[ . 1 . 2]" 1
86 1 8 CYS HB3 1 9 PHE H 4.740 . 4.740 3.885 3.716 4.085 . 0 0 "[ . 1 . 2]" 1
87 1 8 CYS HB2 1 9 PHE H 4.740 . 4.740 2.785 2.425 3.118 . 0 0 "[ . 1 . 2]" 1
88 1 9 PHE H 1 9 PHE QD 4.490 . 4.490 3.105 2.867 3.658 . 0 0 "[ . 1 . 2]" 1
89 1 30 GLU H 1 31 THR H 3.840 . 3.840 2.467 2.000 2.674 . 0 0 "[ . 1 . 2]" 1
90 1 29 PRO HB2 1 30 GLU H 4.100 . 4.100 2.860 1.993 4.102 0.002 3 0 "[ . 1 . 2]" 1
91 1 26 CYS HB2 1 27 VAL H 4.530 . 4.530 4.145 3.827 4.494 . 0 0 "[ . 1 . 2]" 1
92 1 14 ASP H 1 15 CYS H 3.710 . 3.710 2.261 1.822 2.920 . 0 0 "[ . 1 . 2]" 1
93 1 25 LYS HB3 1 26 CYS H 4.240 . 4.240 2.795 2.327 3.951 . 0 0 "[ . 1 . 2]" 1
94 1 25 LYS HB2 1 26 CYS H 4.240 . 4.240 3.843 3.558 4.147 . 0 0 "[ . 1 . 2]" 1
95 1 11 HIS H 1 12 LEU H 3.650 . 3.650 2.337 1.969 2.597 . 0 0 "[ . 1 . 2]" 1
96 1 21 ASN H 1 27 VAL MG2 3.940 . 3.940 3.152 2.890 3.512 . 0 0 "[ . 1 . 2]" 1
97 1 21 ASN H 1 27 VAL MG1 4.340 . 4.340 3.155 2.536 3.854 . 0 0 "[ . 1 . 2]" 1
98 1 10 GLN HB2 1 11 HIS H 4.400 . 4.400 3.028 2.378 4.126 . 0 0 "[ . 1 . 2]" 1
99 1 10 GLN HB3 1 11 HIS H 4.400 . 4.400 3.626 2.491 4.288 . 0 0 "[ . 1 . 2]" 1
100 1 23 PHE H 1 24 ASN H 3.280 . 3.280 2.310 2.188 2.599 . 0 0 "[ . 1 . 2]" 1
101 1 24 ASN H 1 25 LYS H 3.540 . 3.540 2.531 2.386 2.759 . 0 0 "[ . 1 . 2]" 1
102 1 22 ARG H 1 23 PHE H 3.810 . 3.810 2.795 2.706 2.921 . 0 0 "[ . 1 . 2]" 1
103 1 7 LYS HG2 1 8 CYS H 5.470 . 5.470 4.573 2.534 5.239 . 0 0 "[ . 1 . 2]" 1
104 1 7 LYS HG3 1 8 CYS H 5.470 . 5.470 4.926 2.587 5.497 0.027 16 0 "[ . 1 . 2]" 1
105 1 7 LYS HB3 1 8 CYS H 4.300 . 4.300 3.235 2.064 3.837 . 0 0 "[ . 1 . 2]" 1
106 1 30 GLU HB2 1 31 THR H 4.770 . 4.770 3.552 2.465 4.231 . 0 0 "[ . 1 . 2]" 1
107 1 30 GLU HB3 1 31 THR H 4.770 . 4.770 3.746 2.709 4.411 . 0 0 "[ . 1 . 2]" 1
108 1 18 ARG H 1 19 LYS H 3.950 . 3.950 2.804 2.614 3.025 . 0 0 "[ . 1 . 2]" 1
109 1 24 ASN HA 1 25 LYS H 3.530 . 3.530 2.890 2.634 3.032 . 0 0 "[ . 1 . 2]" 1
110 1 25 LYS H 1 25 LYS HG2 5.030 . 5.030 3.604 2.393 4.713 . 0 0 "[ . 1 . 2]" 1
111 1 25 LYS H 1 25 LYS HG3 5.030 . 5.030 3.272 2.638 5.011 . 0 0 "[ . 1 . 2]" 1
112 1 21 ASN HD21 1 27 VAL MG1 4.070 . 4.070 2.195 1.722 2.524 . 0 0 "[ . 1 . 2]" 1
113 1 23 PHE HA 1 23 PHE QE 4.420 . 4.420 4.460 4.432 4.490 0.070 6 0 "[ . 1 . 2]" 1
114 1 23 PHE HA 1 23 PHE QD 3.370 . 3.370 2.530 2.349 2.919 . 0 0 "[ . 1 . 2]" 1
115 1 9 PHE QD 1 12 LEU MD1 4.450 . 4.450 3.278 1.901 4.463 0.013 10 0 "[ . 1 . 2]" 1
116 1 9 PHE QD 1 12 LEU MD2 4.450 . 4.450 3.038 1.873 4.505 0.055 12 0 "[ . 1 . 2]" 1
117 1 28 LEU HG 1 29 PRO HD3 5.360 . 5.360 4.211 3.585 5.366 0.006 14 0 "[ . 1 . 2]" 1
118 1 28 LEU MD1 1 29 PRO HD3 5.500 . 5.500 3.675 2.661 5.503 0.003 4 0 "[ . 1 . 2]" 1
119 1 28 LEU MD2 1 29 PRO HD3 5.500 . 5.500 5.081 3.299 5.515 0.015 2 0 "[ . 1 . 2]" 1
120 1 3 ILE MG 1 4 HYP HD22 3.900 . 3.900 3.537 2.838 4.091 0.191 14 0 "[ . 1 . 2]" 1
121 1 3 ILE MD 1 4 HYP HD22 4.110 . 4.110 4.519 3.541 5.601 1.491 1 7 "[+* *. 1 -**. * 2]" 1
122 1 31 THR H 1 32 GLY H 4.230 . 4.230 2.786 2.240 4.200 . 0 0 "[ . 1 . 2]" 1
123 1 13 ASP H 1 14 ASP H 4.380 . 4.380 3.679 2.128 4.395 0.015 16 0 "[ . 1 . 2]" 1
124 1 31 THR HG1 1 32 GLY H 4.860 . 4.860 4.068 2.521 4.887 0.027 16 0 "[ . 1 . 2]" 1
125 1 20 CYS HA 1 26 CYS HA 3.880 . 3.880 2.448 1.980 2.847 . 0 0 "[ . 1 . 2]" 1
126 1 3 ILE HB 1 4 HYP HD23 3.810 . 3.810 3.305 2.690 4.020 0.210 1 0 "[ . 1 . 2]" 1
127 1 3 ILE MG 1 4 HYP HD23 3.980 . 3.980 3.494 3.015 4.007 0.027 6 0 "[ . 1 . 2]" 1
128 1 28 LEU HG 1 29 PRO HD2 4.100 . 4.100 2.983 2.175 4.206 0.106 4 0 "[ . 1 . 2]" 1
129 1 28 LEU MD1 1 29 PRO HD2 4.670 . 4.670 2.720 1.872 4.666 . 0 0 "[ . 1 . 2]" 1
130 1 28 LEU MD2 1 29 PRO HD2 4.670 . 4.670 3.999 2.268 4.694 0.024 5 0 "[ . 1 . 2]" 1
131 1 21 ASN HB2 1 27 VAL MG2 4.310 . 4.310 4.219 3.541 4.362 0.052 6 0 "[ . 1 . 2]" 1
132 1 21 ASN HB3 1 27 VAL MG2 3.430 . 3.430 2.863 2.150 3.050 . 0 0 "[ . 1 . 2]" 1
133 1 21 ASN HB3 1 27 VAL MG1 3.790 . 3.790 2.161 1.886 2.795 . 0 0 "[ . 1 . 2]" 1
134 1 12 LEU MD1 1 13 ASP H 5.500 . 5.500 4.288 2.675 5.542 0.042 15 0 "[ . 1 . 2]" 1
135 1 12 LEU MD2 1 13 ASP H 5.500 . 5.500 4.806 3.375 5.506 0.006 16 0 "[ . 1 . 2]" 1
136 1 5 ASN HA 1 26 CYS H 4.390 . 4.390 4.274 3.673 4.505 0.115 8 0 "[ . 1 . 2]" 1
137 1 27 VAL HB 1 28 LEU H 3.950 . 3.950 2.658 1.958 3.578 . 0 0 "[ . 1 . 2]" 1
138 1 25 LYS HA 1 25 LYS HD3 4.490 . 4.490 3.699 2.053 4.378 . 0 0 "[ . 1 . 2]" 1
139 1 30 GLU H 1 30 GLU HG2 5.190 . 5.190 3.479 1.781 4.575 . 0 0 "[ . 1 . 2]" 1
140 1 30 GLU H 1 30 GLU HG3 5.190 . 5.190 3.679 2.174 4.595 . 0 0 "[ . 1 . 2]" 1
141 1 28 LEU HA 1 28 LEU HG 4.090 . 4.090 2.989 2.530 3.779 . 0 0 "[ . 1 . 2]" 1
142 1 28 LEU HA 1 28 LEU MD2 4.620 . 4.620 3.743 2.028 3.987 . 0 0 "[ . 1 . 2]" 1
143 1 28 LEU HA 1 28 LEU MD1 4.620 . 4.620 2.486 2.066 4.117 . 0 0 "[ . 1 . 2]" 1
144 1 15 CYS HB2 1 17 SER H 4.870 . 4.870 4.002 3.120 4.823 . 0 0 "[ . 1 . 2]" 1
145 1 15 CYS HB3 1 19 LYS H 4.320 . 4.320 3.622 2.770 4.367 0.047 12 0 "[ . 1 . 2]" 1
146 1 21 ASN H 1 26 CYS HA 4.770 . 4.770 3.802 3.466 4.220 . 0 0 "[ . 1 . 2]" 1
147 1 2 ARG HA 1 3 ILE MG 4.260 . 4.260 3.754 3.543 4.072 . 0 0 "[ . 1 . 2]" 1
148 1 3 ILE HA 1 4 HYP HG 4.710 . 4.710 4.484 4.330 4.740 0.030 3 0 "[ . 1 . 2]" 1
149 1 2 ARG H 1 16 CYS H 4.510 . 4.510 3.644 3.162 4.528 0.018 17 0 "[ . 1 . 2]" 1
150 1 16 CYS H 1 18 ARG H 5.500 . 5.500 3.986 3.562 4.287 . 0 0 "[ . 1 . 2]" 1
151 1 15 CYS HB3 1 17 SER H 4.870 . 4.870 3.168 2.681 3.870 . 0 0 "[ . 1 . 2]" 1
152 1 15 CYS H 1 18 ARG HA 4.780 . 4.780 4.078 3.276 4.802 0.022 1 0 "[ . 1 . 2]" 1
153 1 2 ARG H 1 16 CYS HA 5.500 . 5.500 5.452 4.428 5.669 0.169 7 0 "[ . 1 . 2]" 1
154 1 8 CYS H 1 25 LYS HA 5.020 . 5.020 3.150 2.616 3.621 . 0 0 "[ . 1 . 2]" 1
155 1 20 CYS HA 1 27 VAL H 4.920 . 4.920 3.018 2.330 3.491 . 0 0 "[ . 1 . 2]" 1
156 1 22 ARG HG2 1 23 PHE H 4.610 . 4.610 3.244 2.889 3.435 . 0 0 "[ . 1 . 2]" 1
157 1 22 ARG HG3 1 23 PHE H 4.610 . 4.610 3.289 2.736 4.554 . 0 0 "[ . 1 . 2]" 1
158 1 22 ARG HB2 1 23 PHE H 4.750 . 4.750 4.182 3.891 4.306 . 0 0 "[ . 1 . 2]" 1
159 1 21 ASN HB2 1 23 PHE H 4.580 . 4.580 3.307 3.035 3.658 . 0 0 "[ . 1 . 2]" 1
160 1 21 ASN HD22 1 27 VAL MG1 4.070 . 4.070 3.164 2.756 3.552 . 0 0 "[ . 1 . 2]" 1
161 1 22 ARG HG3 1 23 PHE QE 4.650 . 4.650 3.421 3.048 4.150 . 0 0 "[ . 1 . 2]" 1
162 1 22 ARG HG2 1 23 PHE QE 4.650 . 4.650 3.643 3.222 4.004 . 0 0 "[ . 1 . 2]" 1
163 1 23 PHE H 1 24 ASN HA 5.500 . 5.500 4.411 4.063 4.725 . 0 0 "[ . 1 . 2]" 1
164 1 15 CYS HB2 1 19 LYS H 4.320 . 4.320 3.621 2.522 4.372 0.052 13 0 "[ . 1 . 2]" 1
165 1 16 CYS H 1 17 SER HA 5.410 . 5.410 5.299 4.993 5.458 0.048 18 0 "[ . 1 . 2]" 1
166 1 5 ASN H 1 26 CYS H 5.410 . 5.410 4.553 3.443 5.366 . 0 0 "[ . 1 . 2]" 1
167 1 17 SER H 1 19 LYS H 5.130 . 5.130 3.801 2.999 4.685 . 0 0 "[ . 1 . 2]" 1
168 1 21 ASN H 1 27 VAL H 5.060 . 5.060 4.171 3.543 4.594 . 0 0 "[ . 1 . 2]" 1
169 1 20 CYS H 1 21 ASN H 5.230 . 5.230 4.367 4.303 4.438 . 0 0 "[ . 1 . 2]" 1
170 1 9 PHE HB2 1 10 GLN H 4.730 . 4.730 3.465 3.008 4.053 . 0 0 "[ . 1 . 2]" 1
171 1 10 GLN H 1 11 HIS H 4.780 . 4.780 2.684 2.498 2.883 . 0 0 "[ . 1 . 2]" 1
172 1 19 LYS HB3 1 27 VAL H 4.900 . 4.900 3.607 3.060 5.018 0.118 16 0 "[ . 1 . 2]" 1
173 1 26 CYS HB3 1 27 VAL H 4.530 . 4.530 3.683 2.843 4.341 . 0 0 "[ . 1 . 2]" 1
174 1 15 CYS H 1 18 ARG H 4.960 . 4.960 4.395 3.881 4.773 . 0 0 "[ . 1 . 2]" 1
175 1 25 LYS HG2 1 26 CYS H 5.500 . 5.500 4.221 2.657 5.242 . 0 0 "[ . 1 . 2]" 1
176 1 25 LYS HG3 1 26 CYS H 5.500 . 5.500 4.842 3.873 5.455 . 0 0 "[ . 1 . 2]" 1
177 1 25 LYS H 1 26 CYS H 4.900 . 4.900 4.416 4.316 4.505 . 0 0 "[ . 1 . 2]" 1
178 1 20 CYS H 1 27 VAL MG2 4.830 . 4.830 3.693 3.104 4.480 . 0 0 "[ . 1 . 2]" 1
179 1 19 LYS HG3 1 20 CYS H 4.620 . 4.620 3.998 2.973 4.717 0.097 6 0 "[ . 1 . 2]" 1
180 1 19 LYS HG2 1 20 CYS H 4.620 . 4.620 3.809 2.318 4.751 0.131 16 0 "[ . 1 . 2]" 1
181 1 31 THR HB 1 32 GLY H 4.330 . 4.330 3.609 2.423 4.338 0.008 16 0 "[ . 1 . 2]" 1
182 1 12 LEU HG 1 13 ASP H 5.240 . 5.240 4.408 2.387 5.177 . 0 0 "[ . 1 . 2]" 1
183 1 3 ILE H 1 3 ILE MD 4.130 . 4.130 3.566 1.720 3.815 . 0 0 "[ . 1 . 2]" 1
184 1 6 GLN H 1 7 LYS H 5.040 . 5.040 4.548 4.397 4.651 . 0 0 "[ . 1 . 2]" 1
185 1 7 LYS H 1 8 CYS H 5.200 . 5.200 4.491 4.292 4.670 . 0 0 "[ . 1 . 2]" 1
186 1 7 LYS H 1 25 LYS HA 5.500 . 5.500 4.743 4.366 5.000 . 0 0 "[ . 1 . 2]" 1
187 1 13 ASP HB3 1 14 ASP H 5.010 . 5.010 4.136 3.493 4.540 . 0 0 "[ . 1 . 2]" 1
188 1 13 ASP HB2 1 14 ASP H 5.010 . 5.010 4.032 2.498 4.485 . 0 0 "[ . 1 . 2]" 1
189 1 22 ARG H 1 27 VAL MG2 5.500 . 5.500 5.428 4.894 5.571 0.071 5 0 "[ . 1 . 2]" 1
190 1 8 CYS H 1 24 ASN HA 5.500 . 5.500 4.265 3.790 4.601 . 0 0 "[ . 1 . 2]" 1
191 1 7 LYS HB2 1 8 CYS H 4.300 . 4.300 3.802 2.683 4.315 0.015 18 0 "[ . 1 . 2]" 1
192 1 30 GLU HG2 1 31 THR H 5.500 . 5.500 4.329 2.671 5.364 . 0 0 "[ . 1 . 2]" 1
193 1 30 GLU HG3 1 31 THR H 5.500 . 5.500 4.695 3.201 5.482 . 0 0 "[ . 1 . 2]" 1
194 1 29 PRO HA 1 31 THR H 4.910 . 4.910 4.065 3.543 4.613 . 0 0 "[ . 1 . 2]" 1
195 1 18 ARG HB3 1 19 LYS H 5.000 . 5.000 4.408 4.148 4.518 . 0 0 "[ . 1 . 2]" 1
196 1 18 ARG HB2 1 19 LYS H 5.000 . 5.000 4.112 3.998 4.410 . 0 0 "[ . 1 . 2]" 1
197 1 19 LYS H 1 27 VAL MG2 5.200 . 5.200 4.502 4.045 4.979 . 0 0 "[ . 1 . 2]" 1
198 1 19 LYS H 1 19 LYS HG3 5.330 . 5.330 3.967 2.609 4.706 . 0 0 "[ . 1 . 2]" 1
199 1 19 LYS H 1 19 LYS HG2 5.330 . 5.330 4.097 1.773 4.848 . 0 0 "[ . 1 . 2]" 1
200 1 4 HYP HA 1 6 GLN H 4.480 . 4.480 3.419 3.053 4.045 . 0 0 "[ . 1 . 2]" 1
201 1 5 ASN HB2 1 6 GLN H 4.990 . 4.990 3.993 3.555 4.431 . 0 0 "[ . 1 . 2]" 1
202 1 5 ASN HB3 1 6 GLN H 4.990 . 4.990 4.048 3.139 4.429 . 0 0 "[ . 1 . 2]" 1
203 1 3 ILE MD 1 6 GLN H 4.980 . 4.980 4.511 2.963 5.039 0.059 1 0 "[ . 1 . 2]" 1
204 1 12 LEU H 1 12 LEU MD1 5.500 . 5.500 3.426 2.179 4.397 . 0 0 "[ . 1 . 2]" 1
205 1 12 LEU H 1 12 LEU MD2 5.500 . 5.500 4.214 3.521 4.663 . 0 0 "[ . 1 . 2]" 1
206 1 22 ARG HB3 1 23 PHE H 4.750 . 4.750 4.315 4.164 4.423 . 0 0 "[ . 1 . 2]" 1
207 1 9 PHE HA 1 9 PHE QD 4.060 . 4.060 2.951 2.654 3.209 . 0 0 "[ . 1 . 2]" 1
208 1 11 HIS HA 1 11 HIS HD1 4.520 . 4.520 4.136 2.608 4.537 0.017 12 0 "[ . 1 . 2]" 1
209 1 10 GLN HB2 1 11 HIS HD1 4.900 . 4.900 4.090 3.305 4.940 0.040 15 0 "[ . 1 . 2]" 1
210 1 10 GLN HB3 1 11 HIS HD1 4.900 . 4.900 4.638 3.064 4.948 0.048 14 0 "[ . 1 . 2]" 1
211 1 16 CYS HA 1 17 SER HA 4.800 . 4.800 4.690 4.547 4.829 0.029 4 0 "[ . 1 . 2]" 1
212 1 28 LEU HB3 1 29 PRO HD2 4.390 . 4.390 3.710 2.155 4.441 0.051 7 0 "[ . 1 . 2]" 1
213 1 28 LEU HB2 1 29 PRO HD2 4.390 . 4.390 3.969 2.287 4.422 0.032 16 0 "[ . 1 . 2]" 1
214 1 21 ASN HB2 1 27 VAL MG1 4.230 . 4.230 3.493 3.193 4.098 . 0 0 "[ . 1 . 2]" 1
215 1 9 PHE HB3 1 12 LEU MD1 5.500 . 5.500 3.997 2.762 5.536 0.036 17 0 "[ . 1 . 2]" 1
216 1 9 PHE HB3 1 12 LEU MD2 5.500 . 5.500 4.710 4.080 5.516 0.016 7 0 "[ . 1 . 2]" 1
217 1 9 PHE HB2 1 12 LEU MD1 5.500 . 5.500 2.962 2.017 4.326 . 0 0 "[ . 1 . 2]" 1
218 1 9 PHE HB2 1 12 LEU MD2 5.500 . 5.500 3.585 2.781 4.280 . 0 0 "[ . 1 . 2]" 1
219 1 15 CYS HA 1 17 SER H 5.100 . 5.100 4.117 3.513 4.511 . 0 0 "[ . 1 . 2]" 1
220 1 6 GLN H 1 26 CYS H 4.360 . 4.360 3.567 3.166 4.014 . 0 0 "[ . 1 . 2]" 1
221 1 22 ARG HG3 1 23 PHE QD 4.570 . 4.570 3.355 2.642 4.570 . 0 0 "[ . 1 . 2]" 1
222 1 22 ARG HG2 1 23 PHE QD 4.570 . 4.570 3.470 3.002 3.745 . 0 0 "[ . 1 . 2]" 1
223 1 21 ASN H 1 24 ASN HA 4.780 . 4.780 3.972 3.271 4.402 . 0 0 "[ . 1 . 2]" 1
224 1 3 ILE HA 1 4 HYP HD23 3.360 . 3.360 2.036 1.791 2.509 . 0 0 "[ . 1 . 2]" 1
225 1 3 ILE HA 1 3 ILE MD 4.290 . 4.290 4.152 3.566 4.229 . 0 0 "[ . 1 . 2]" 1
226 1 3 ILE HA 1 3 ILE MG 3.200 . 3.200 2.308 2.241 2.376 . 0 0 "[ . 1 . 2]" 1
227 1 16 CYS HB2 1 17 SER HA 5.100 . 5.100 4.168 3.728 4.521 . 0 0 "[ . 1 . 2]" 1
228 1 16 CYS HB3 1 17 SER HA 5.100 . 5.100 4.669 4.269 5.199 0.099 2 0 "[ . 1 . 2]" 1
229 1 3 ILE H 1 6 GLN HG2 5.060 . 5.060 4.162 3.041 4.994 . 0 0 "[ . 1 . 2]" 1
230 1 3 ILE H 1 6 GLN HG3 5.060 . 5.060 4.196 3.360 5.065 0.005 20 0 "[ . 1 . 2]" 1
231 1 3 ILE HB 1 4 HYP HD22 3.410 . 3.410 2.641 2.008 3.810 0.400 1 0 "[ . 1 . 2]" 1
232 1 4 HYP HB2 1 27 VAL HA 4.630 . 4.630 3.737 2.376 4.640 0.010 14 0 "[ . 1 . 2]" 1
233 1 2 ARG HA 1 3 ILE HA 4.340 . 4.340 4.280 4.137 4.353 0.013 3 0 "[ . 1 . 2]" 1
234 1 21 ASN HA 1 22 ARG HA 4.540 . 4.540 4.276 4.221 4.326 . 0 0 "[ . 1 . 2]" 1
235 1 26 CYS HA 1 27 VAL MG1 4.710 . 4.710 3.962 3.735 4.178 . 0 0 "[ . 1 . 2]" 1
236 1 20 CYS HA 1 27 VAL MG2 4.540 . 4.540 2.908 2.359 3.619 . 0 0 "[ . 1 . 2]" 1
237 1 22 ARG HD2 1 23 PHE QD 5.500 . 5.500 4.986 4.111 5.510 0.010 19 0 "[ . 1 . 2]" 1
238 1 22 ARG HD3 1 23 PHE QD 5.500 . 5.500 5.095 3.553 5.546 0.046 19 0 "[ . 1 . 2]" 1
239 1 26 CYS HA 1 27 VAL MG2 4.380 . 4.380 3.627 3.446 3.897 . 0 0 "[ . 1 . 2]" 1
240 1 19 LYS HB2 1 27 VAL H 4.900 . 4.900 4.445 2.949 4.973 0.073 19 0 "[ . 1 . 2]" 1
241 1 1 CYS QB 1 2 ARG H 3.650 . 3.650 2.444 1.841 3.345 . 0 0 "[ . 1 . 2]" 1
242 1 1 CYS QB 1 16 CYS H 4.370 . 4.370 3.551 2.072 4.431 0.061 4 0 "[ . 1 . 2]" 1
243 1 2 ARG H 1 2 ARG QB 3.510 . 3.510 2.258 2.109 2.438 . 0 0 "[ . 1 . 2]" 1
244 1 2 ARG H 1 2 ARG QG 3.970 . 3.970 3.815 2.152 4.061 0.091 6 0 "[ . 1 . 2]" 1
245 1 2 ARG H 1 2 ARG QD 5.070 . 5.070 3.962 1.873 4.886 . 0 0 "[ . 1 . 2]" 1
246 1 2 ARG HA 1 2 ARG QG 2.980 . 2.980 2.724 2.400 3.010 0.030 8 0 "[ . 1 . 2]" 1
247 1 2 ARG QB 1 2 ARG QG 2.330 . 2.330 2.011 1.973 2.093 . 0 0 "[ . 1 . 2]" 1
248 1 2 ARG QB 1 15 CYS HA 3.620 . 3.620 2.824 2.081 3.659 0.039 17 0 "[ . 1 . 2]" 1
249 1 2 ARG QB 1 16 CYS H 4.880 . 4.880 3.504 1.913 4.892 0.012 10 0 "[ . 1 . 2]" 1
250 1 2 ARG QG 1 3 ILE H 3.900 . 3.900 2.954 2.045 3.982 0.082 14 0 "[ . 1 . 2]" 1
251 1 2 ARG QG 1 6 GLN QG 4.190 . 4.190 2.804 2.041 4.127 . 0 0 "[ . 1 . 2]" 1
252 1 2 ARG QG 1 6 GLN QE 4.550 . 4.550 3.956 2.524 4.639 0.089 1 0 "[ . 1 . 2]" 1
253 1 3 ILE H 1 3 ILE QG 3.160 . 3.160 2.104 1.878 3.160 . 0 0 "[ . 1 . 2]" 1
254 1 3 ILE H 1 6 GLN QG 4.300 . 4.300 3.680 2.857 4.385 0.085 1 0 "[ . 1 . 2]" 1
255 1 3 ILE QG 1 6 GLN H 4.690 . 4.690 3.521 2.299 4.725 0.035 5 0 "[ . 1 . 2]" 1
256 1 3 ILE QG 1 6 GLN QG 3.500 . 3.500 2.144 1.845 2.759 . 0 0 "[ . 1 . 2]" 1
257 1 3 ILE MD 1 6 GLN QG 4.110 . 4.110 3.091 2.007 3.664 . 0 0 "[ . 1 . 2]" 1
258 1 3 ILE MD 1 6 GLN QE 4.740 . 4.740 3.327 1.816 4.645 . 0 0 "[ . 1 . 2]" 1
259 1 4 HYP HA 1 26 CYS QB 3.670 . 3.670 2.740 1.832 3.748 0.078 17 0 "[ . 1 . 2]" 1
260 1 5 ASN H 1 26 CYS QB 4.490 . 4.490 3.766 2.648 4.551 0.061 17 0 "[ . 1 . 2]" 1
261 1 5 ASN HA 1 25 LYS QB 4.130 . 4.130 3.015 2.069 4.267 0.137 19 0 "[ . 1 . 2]" 1
262 1 6 GLN H 1 6 GLN QB 3.140 . 3.140 2.408 2.207 2.673 . 0 0 "[ . 1 . 2]" 1
263 1 6 GLN H 1 6 GLN QG 3.800 . 3.800 2.437 2.091 2.806 . 0 0 "[ . 1 . 2]" 1
264 1 6 GLN H 1 26 CYS QB 3.810 . 3.810 2.979 2.123 3.615 . 0 0 "[ . 1 . 2]" 1
265 1 6 GLN HA 1 6 GLN QG 3.460 . 3.460 2.938 2.681 3.351 . 0 0 "[ . 1 . 2]" 1
266 1 6 GLN QB 1 7 LYS H 3.760 . 3.760 2.597 2.046 3.057 . 0 0 "[ . 1 . 2]" 1
267 1 6 GLN QB 1 26 CYS QB 4.420 . 4.420 2.888 1.929 4.324 . 0 0 "[ . 1 . 2]" 1
268 1 6 GLN QG 1 7 LYS H 4.770 . 4.770 4.319 3.574 4.713 . 0 0 "[ . 1 . 2]" 1
269 1 7 LYS H 1 7 LYS QB 3.000 . 3.000 2.478 2.258 3.005 0.005 12 0 "[ . 1 . 2]" 1
270 1 7 LYS H 1 7 LYS QG 4.510 . 4.510 2.621 2.023 3.990 . 0 0 "[ . 1 . 2]" 1
271 1 7 LYS H 1 7 LYS QD 4.630 . 4.630 3.807 2.413 4.539 . 0 0 "[ . 1 . 2]" 1
272 1 7 LYS HA 1 7 LYS QD 4.350 . 4.350 2.933 1.960 4.127 . 0 0 "[ . 1 . 2]" 1
273 1 7 LYS HA 1 7 LYS QE 4.060 . 4.060 3.458 2.763 4.168 0.108 20 0 "[ . 1 . 2]" 1
274 1 7 LYS QB 1 7 LYS QE 3.320 . 3.320 2.388 1.883 3.407 0.087 3 0 "[ . 1 . 2]" 1
275 1 7 LYS QB 1 8 CYS H 3.760 . 3.760 2.947 2.048 3.479 . 0 0 "[ . 1 . 2]" 1
276 1 7 LYS QB 1 9 PHE QD 4.180 . 4.180 3.991 3.379 4.251 0.071 20 0 "[ . 1 . 2]" 1
277 1 7 LYS QG 1 8 CYS H 4.640 . 4.640 4.192 2.304 4.678 0.038 13 0 "[ . 1 . 2]" 1
278 1 7 LYS QD 1 8 CYS H 4.340 . 4.340 3.961 3.318 4.499 0.159 11 0 "[ . 1 . 2]" 1
279 1 7 LYS QE 1 9 PHE QD 4.880 . 4.880 4.457 2.807 4.957 0.077 17 0 "[ . 1 . 2]" 1
280 1 8 CYS H 1 8 CYS QB 3.690 . 3.690 3.046 2.889 3.260 . 0 0 "[ . 1 . 2]" 1
281 1 8 CYS QB 1 9 PHE H 3.910 . 3.910 2.723 2.395 3.013 . 0 0 "[ . 1 . 2]" 1
282 1 9 PHE H 1 9 PHE QB 3.580 . 3.580 2.635 2.538 2.789 . 0 0 "[ . 1 . 2]" 1
283 1 9 PHE QB 1 10 GLN H 4.020 . 4.020 2.289 1.869 2.975 . 0 0 "[ . 1 . 2]" 1
284 1 9 PHE QB 1 11 HIS H 4.250 . 4.250 2.852 2.439 3.245 . 0 0 "[ . 1 . 2]" 1
285 1 9 PHE QB 1 12 LEU QB 3.480 . 3.480 2.093 1.799 2.851 . 0 0 "[ . 1 . 2]" 1
286 1 9 PHE QB 1 12 LEU HG 5.330 . 5.330 3.984 1.954 5.201 . 0 0 "[ . 1 . 2]" 1
287 1 9 PHE QD 1 12 LEU QD 3.850 . 3.850 2.366 1.871 3.860 0.010 10 0 "[ . 1 . 2]" 1
288 1 10 GLN H 1 10 GLN QB 3.580 . 3.580 2.434 2.111 2.700 . 0 0 "[ . 1 . 2]" 1
289 1 10 GLN H 1 10 GLN QG 3.740 . 3.740 2.492 2.015 3.829 0.089 4 0 "[ . 1 . 2]" 1
290 1 10 GLN HA 1 10 GLN QG 3.700 . 3.700 2.719 2.350 3.364 . 0 0 "[ . 1 . 2]" 1
291 1 10 GLN QB 1 11 HIS HD1 4.290 . 4.290 3.698 3.028 4.339 0.049 17 0 "[ . 1 . 2]" 1
292 1 10 GLN QE 1 10 GLN QG 3.050 . 3.050 2.446 2.112 2.720 . 0 0 "[ . 1 . 2]" 1
293 1 11 HIS H 1 11 HIS QB 3.460 . 3.460 2.601 2.402 2.903 . 0 0 "[ . 1 . 2]" 1
294 1 11 HIS H 1 12 LEU QB 4.780 . 4.780 4.123 3.731 4.526 . 0 0 "[ . 1 . 2]" 1
295 1 12 LEU H 1 12 LEU QB 3.240 . 3.240 2.540 2.340 2.725 . 0 0 "[ . 1 . 2]" 1
296 1 12 LEU H 1 12 LEU QD 4.750 . 4.750 3.142 2.171 3.990 . 0 0 "[ . 1 . 2]" 1
297 1 12 LEU HA 1 12 LEU QD 3.270 . 3.270 2.466 2.023 3.014 . 0 0 "[ . 1 . 2]" 1
298 1 12 LEU QD 1 13 ASP H 4.650 . 4.650 3.807 2.652 4.515 . 0 0 "[ . 1 . 2]" 1
299 1 13 ASP H 1 13 ASP QB 3.320 . 3.320 2.583 2.265 3.147 . 0 0 "[ . 1 . 2]" 1
300 1 13 ASP QB 1 14 ASP H 4.210 . 4.210 3.573 2.470 4.013 . 0 0 "[ . 1 . 2]" 1
301 1 14 ASP H 1 14 ASP QB 3.670 . 3.670 2.524 2.234 3.144 . 0 0 "[ . 1 . 2]" 1
302 1 14 ASP H 1 15 CYS QB 4.860 . 4.860 4.222 3.553 4.923 0.063 5 0 "[ . 1 . 2]" 1
303 1 14 ASP QB 1 15 CYS H 4.410 . 4.410 3.153 2.249 3.918 . 0 0 "[ . 1 . 2]" 1
304 1 15 CYS H 1 15 CYS QB 3.440 . 3.440 2.425 2.261 2.691 . 0 0 "[ . 1 . 2]" 1
305 1 15 CYS H 1 18 ARG QG 5.000 . 5.000 4.293 2.229 5.033 0.033 12 0 "[ . 1 . 2]" 1
306 1 15 CYS QB 1 17 SER H 4.230 . 4.230 3.042 2.571 3.721 . 0 0 "[ . 1 . 2]" 1
307 1 15 CYS QB 1 18 ARG H 3.810 . 3.810 2.599 2.057 2.950 . 0 0 "[ . 1 . 2]" 1
308 1 15 CYS QB 1 18 ARG HA 4.330 . 4.330 2.599 1.889 3.729 . 0 0 "[ . 1 . 2]" 1
309 1 15 CYS QB 1 19 LYS H 3.740 . 3.740 3.165 2.340 3.787 0.047 9 0 "[ . 1 . 2]" 1
310 1 16 CYS QB 1 17 SER H 4.040 . 4.040 2.597 2.351 3.159 . 0 0 "[ . 1 . 2]" 1
311 1 16 CYS QB 1 17 SER HA 4.310 . 4.310 3.879 3.649 4.138 . 0 0 "[ . 1 . 2]" 1
312 1 17 SER H 1 17 SER QB 3.640 . 3.640 2.498 2.187 2.703 . 0 0 "[ . 1 . 2]" 1
313 1 17 SER HA 1 17 SER QB 2.630 . 2.630 2.261 2.148 2.401 . 0 0 "[ . 1 . 2]" 1
314 1 17 SER QB 1 19 LYS H 4.450 . 4.450 2.909 2.357 3.306 . 0 0 "[ . 1 . 2]" 1
315 1 17 SER QB 1 19 LYS HA 5.200 . 5.200 4.713 4.148 5.173 . 0 0 "[ . 1 . 2]" 1
316 1 18 ARG H 1 18 ARG QG 4.160 . 4.160 2.891 2.437 3.688 . 0 0 "[ . 1 . 2]" 1
317 1 18 ARG H 1 18 ARG QD 4.380 . 4.380 3.733 2.139 4.501 0.121 17 0 "[ . 1 . 2]" 1
318 1 18 ARG HA 1 18 ARG QD 4.010 . 4.010 3.635 2.451 4.116 0.106 15 0 "[ . 1 . 2]" 1
319 1 18 ARG QB 1 18 ARG QD 3.330 . 3.330 2.324 2.075 2.665 . 0 0 "[ . 1 . 2]" 1
320 1 18 ARG QB 1 18 ARG HE 4.130 . 4.130 2.796 1.867 4.069 . 0 0 "[ . 1 . 2]" 1
321 1 19 LYS QB 1 20 CYS H 4.140 . 4.140 3.436 2.420 3.943 . 0 0 "[ . 1 . 2]" 1
322 1 19 LYS QB 1 27 VAL H 4.210 . 4.210 3.308 2.844 3.827 . 0 0 "[ . 1 . 2]" 1
323 1 19 LYS QB 1 27 VAL MG2 3.600 . 3.600 2.405 1.918 3.009 . 0 0 "[ . 1 . 2]" 1
324 1 19 LYS QG 1 20 CYS H 4.000 . 4.000 3.396 2.282 4.128 0.128 9 0 "[ . 1 . 2]" 1
325 1 20 CYS H 1 20 CYS QB 3.350 . 3.350 2.539 2.411 2.654 . 0 0 "[ . 1 . 2]" 1
326 1 20 CYS QB 1 25 LYS H 5.050 . 5.050 4.035 3.576 5.084 0.034 19 0 "[ . 1 . 2]" 1
327 1 21 ASN HB3 1 21 ASN QD 3.410 . 3.410 2.222 2.154 2.280 . 0 0 "[ . 1 . 2]" 1
328 1 21 ASN QD 1 22 ARG H 4.670 . 4.670 4.425 4.234 4.602 . 0 0 "[ . 1 . 2]" 1
329 1 21 ASN QD 1 25 LYS QB 3.770 . 3.770 1.953 1.727 2.875 . 0 0 "[ . 1 . 2]" 1
330 1 21 ASN QD 1 27 VAL MG1 3.440 . 3.440 2.154 1.714 2.470 . 0 0 "[ . 1 . 2]" 1
331 1 21 ASN QD 1 27 VAL MG2 4.150 . 4.150 3.863 3.252 4.166 0.016 16 0 "[ . 1 . 2]" 1
332 1 22 ARG H 1 22 ARG QB 3.100 . 3.100 2.506 2.399 2.570 . 0 0 "[ . 1 . 2]" 1
333 1 22 ARG H 1 22 ARG QG 3.320 . 3.320 2.156 1.937 3.233 . 0 0 "[ . 1 . 2]" 1
334 1 22 ARG H 1 22 ARG QD 4.140 . 4.140 3.697 1.781 4.167 0.027 18 0 "[ . 1 . 2]" 1
335 1 22 ARG HA 1 22 ARG QD 4.460 . 4.460 4.312 3.649 4.498 0.038 20 0 "[ . 1 . 2]" 1
336 1 22 ARG QB 1 22 ARG QD 2.930 . 2.930 2.205 2.081 2.343 . 0 0 "[ . 1 . 2]" 1
337 1 22 ARG QB 1 22 ARG HE 4.510 . 4.510 3.127 1.882 4.001 . 0 0 "[ . 1 . 2]" 1
338 1 22 ARG QB 1 23 PHE QD 5.030 . 5.030 4.639 4.338 4.795 . 0 0 "[ . 1 . 2]" 1
339 1 22 ARG QG 1 23 PHE QE 4.060 . 4.060 3.116 2.902 3.348 . 0 0 "[ . 1 . 2]" 1
340 1 23 PHE H 1 23 PHE QB 3.420 . 3.420 2.444 2.323 2.544 . 0 0 "[ . 1 . 2]" 1
341 1 24 ASN HA 1 25 LYS QB 5.340 . 5.340 4.990 4.678 5.099 . 0 0 "[ . 1 . 2]" 1
342 1 25 LYS H 1 25 LYS QG 4.310 . 4.310 2.835 2.368 4.318 0.008 19 0 "[ . 1 . 2]" 1
343 1 25 LYS H 1 25 LYS QD 4.370 . 4.370 3.886 2.544 4.377 0.007 4 0 "[ . 1 . 2]" 1
344 1 25 LYS HA 1 25 LYS QD 3.830 . 3.830 3.360 2.021 3.904 0.074 9 0 "[ . 1 . 2]" 1
345 1 25 LYS QB 1 25 LYS QD 3.080 . 3.080 2.158 2.012 2.576 . 0 0 "[ . 1 . 2]" 1
346 1 25 LYS QB 1 26 CYS H 3.590 . 3.590 2.719 2.299 3.567 . 0 0 "[ . 1 . 2]" 1
347 1 26 CYS H 1 26 CYS QB 3.240 . 3.240 2.286 2.152 2.468 . 0 0 "[ . 1 . 2]" 1
348 1 26 CYS QB 1 27 VAL H 3.920 . 3.920 3.413 2.770 3.899 . 0 0 "[ . 1 . 2]" 1
349 1 28 LEU H 1 28 LEU QB 3.100 . 3.100 2.260 2.174 2.511 . 0 0 "[ . 1 . 2]" 1
350 1 28 LEU HA 1 28 LEU QD 3.990 . 3.990 2.334 2.020 3.384 . 0 0 "[ . 1 . 2]" 1
351 1 28 LEU HA 1 29 PRO QG 4.800 . 4.800 3.912 3.758 4.086 . 0 0 "[ . 1 . 2]" 1
352 1 28 LEU QB 1 28 LEU QD 2.820 . 2.820 1.937 1.906 2.078 . 0 0 "[ . 1 . 2]" 1
353 1 28 LEU QB 1 29 PRO HD2 3.720 . 3.720 3.271 2.142 3.801 0.081 7 0 "[ . 1 . 2]" 1
354 1 28 LEU QD 1 29 PRO HD2 4.050 . 4.050 2.428 1.870 4.031 . 0 0 "[ . 1 . 2]" 1
355 1 29 PRO QB 1 31 THR H 5.090 . 5.090 2.684 2.181 4.592 . 0 0 "[ . 1 . 2]" 1
356 1 30 GLU H 1 30 GLU QB 3.530 . 3.530 2.475 2.189 3.324 . 0 0 "[ . 1 . 2]" 1
357 1 30 GLU H 1 30 GLU QG 4.420 . 4.420 3.047 1.766 4.039 . 0 0 "[ . 1 . 2]" 1
358 1 30 GLU QB 1 31 THR H 4.040 . 4.040 3.114 2.426 3.758 . 0 0 "[ . 1 . 2]" 1
359 1 30 GLU QB 1 32 GLY H 5.340 . 5.340 4.771 3.532 5.316 . 0 0 "[ . 1 . 2]" 1
360 1 32 GLY QA 1 33 GLY H 2.990 . 2.990 2.203 2.088 2.411 . 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 8
_Distance_constraint_stats_list.Viol_count 27
_Distance_constraint_stats_list.Viol_total 12.522
_Distance_constraint_stats_list.Viol_max 0.059
_Distance_constraint_stats_list.Viol_rms 0.0109
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0039
_Distance_constraint_stats_list.Viol_average_violations_only 0.0232
_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 6 GLN 0.048 0.034 10 0 "[ . 1 . 2]"
1 8 CYS 0.358 0.059 9 0 "[ . 1 . 2]"
1 21 ASN 0.220 0.032 13 0 "[ . 1 . 2]"
1 24 ASN 0.578 0.059 9 0 "[ . 1 . 2]"
1 25 LYS 0.001 0.001 19 0 "[ . 1 . 2]"
1 26 CYS 0.048 0.034 10 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 6 GLN O 1 26 CYS H 2.000 . 2.000 1.803 1.643 2.034 0.034 10 0 "[ . 1 . 2]" 2
2 1 6 GLN O 1 26 CYS N 3.000 . 3.000 2.748 2.622 2.942 . 0 0 "[ . 1 . 2]" 2
3 1 8 CYS H 1 24 ASN O 2.000 . 2.000 1.946 1.727 2.059 0.059 9 0 "[ . 1 . 2]" 2
4 1 8 CYS N 1 24 ASN O 3.000 . 3.000 2.902 2.695 3.040 0.040 9 0 "[ . 1 . 2]" 2
5 1 21 ASN H 1 25 LYS O 2.000 . 2.000 1.826 1.702 2.001 0.001 19 0 "[ . 1 . 2]" 2
6 1 21 ASN N 1 25 LYS O 3.000 . 3.000 2.791 2.681 2.982 . 0 0 "[ . 1 . 2]" 2
7 1 21 ASN O 1 24 ASN H 2.000 . 2.000 1.987 1.863 2.032 0.032 13 0 "[ . 1 . 2]" 2
8 1 21 ASN O 1 24 ASN N 3.000 . 3.000 2.888 2.747 2.965 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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