Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
599653 | 2nb8 RC | 25966 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nb8
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 347
_Distance_constraint_stats_list.Viol_count 631
_Distance_constraint_stats_list.Viol_total 695.967
_Distance_constraint_stats_list.Viol_max 0.360
_Distance_constraint_stats_list.Viol_rms 0.0262
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0050
_Distance_constraint_stats_list.Viol_average_violations_only 0.0551
_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 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ALA 0.004 0.002 19 0 "[ . 1 . 2]"
1 3 ILE 1.278 0.063 4 0 "[ . 1 . 2]"
1 4 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ASN 0.026 0.013 18 0 "[ . 1 . 2]"
1 6 LYS 0.483 0.084 11 0 "[ . 1 . 2]"
1 7 LEU 0.543 0.084 11 0 "[ . 1 . 2]"
1 8 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 GLU 0.064 0.052 17 0 "[ . 1 . 2]"
1 10 TYR 0.164 0.117 17 0 "[ . 1 . 2]"
1 11 ASN 0.681 0.091 12 0 "[ . 1 . 2]"
1 12 VAL 0.002 0.002 20 0 "[ . 1 . 2]"
1 13 PHE 0.259 0.052 12 0 "[ . 1 . 2]"
1 14 HIS 0.218 0.022 12 0 "[ . 1 . 2]"
1 15 ASN 0.913 0.134 8 0 "[ . 1 . 2]"
1 16 LYS 3.039 0.079 19 0 "[ . 1 . 2]"
1 17 THR 4.290 0.099 7 0 "[ . 1 . 2]"
1 18 PHE 7.094 0.187 13 0 "[ . 1 . 2]"
1 19 GLU 6.242 0.201 1 0 "[ . 1 . 2]"
1 20 LEU 10.556 0.360 19 0 "[ . 1 . 2]"
1 21 PRO 2.624 0.199 20 0 "[ . 1 . 2]"
1 22 ARG 1.183 0.199 20 0 "[ . 1 . 2]"
1 23 ALA 2.534 0.100 7 0 "[ . 1 . 2]"
1 24 ARG 10.032 0.201 1 0 "[ . 1 . 2]"
1 25 VAL 4.743 0.292 20 0 "[ . 1 . 2]"
1 26 ASN 0.188 0.022 16 0 "[ . 1 . 2]"
1 27 THR 0.224 0.025 1 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 ASN HB3 1 16 LYS H . . 4.080 3.613 2.301 4.037 . 0 0 "[ . 1 . 2]" 1
2 1 24 ARG H 1 25 VAL H . . 3.580 3.507 3.467 3.527 . 0 0 "[ . 1 . 2]" 1
3 1 15 ASN HB2 1 16 LYS H . . 4.080 3.755 2.456 3.864 . 0 0 "[ . 1 . 2]" 1
4 1 16 LYS H 1 16 LYS HG2 . . 4.190 2.444 2.349 2.528 . 0 0 "[ . 1 . 2]" 1
5 1 16 LYS H 1 16 LYS QE . . 4.020 2.166 1.950 2.441 . 0 0 "[ . 1 . 2]" 1
6 1 16 LYS H 1 16 LYS HB3 . . 3.550 3.071 2.985 3.149 . 0 0 "[ . 1 . 2]" 1
7 1 11 ASN HA 1 11 ASN HD22 . . 3.520 3.470 3.419 3.508 . 0 0 "[ . 1 . 2]" 1
8 1 11 ASN H 1 11 ASN HD22 . . 4.400 4.409 4.342 4.470 0.070 12 0 "[ . 1 . 2]" 1
9 1 11 ASN HB3 1 11 ASN HD22 . . 3.820 3.682 3.670 3.694 . 0 0 "[ . 1 . 2]" 1
10 1 10 TYR H 1 12 VAL H . . 4.050 3.732 3.689 3.796 . 0 0 "[ . 1 . 2]" 1
11 1 12 VAL H 1 12 VAL MG1 . . 3.960 2.749 2.000 3.846 . 0 0 "[ . 1 . 2]" 1
12 1 11 ASN H 1 12 VAL H . . 4.100 2.451 2.277 2.547 . 0 0 "[ . 1 . 2]" 1
13 1 11 ASN HB3 1 12 VAL H . . 4.580 4.321 4.234 4.362 . 0 0 "[ . 1 . 2]" 1
14 1 12 VAL H 1 12 VAL MG2 . . 3.960 3.445 2.725 3.898 . 0 0 "[ . 1 . 2]" 1
15 1 11 ASN HD21 1 12 VAL H . . 5.240 5.005 4.955 5.070 . 0 0 "[ . 1 . 2]" 1
16 1 12 VAL H 1 12 VAL HB . . 4.070 2.818 2.568 3.011 . 0 0 "[ . 1 . 2]" 1
17 1 11 ASN HB2 1 12 VAL H . . 4.170 3.659 3.502 3.723 . 0 0 "[ . 1 . 2]" 1
18 1 10 TYR QD 1 12 VAL H . . 5.500 5.377 5.227 5.454 . 0 0 "[ . 1 . 2]" 1
19 1 3 ILE H 1 3 ILE HB . . 4.190 2.409 2.402 2.418 . 0 0 "[ . 1 . 2]" 1
20 1 2 ALA MB 1 3 ILE H . . 4.120 2.770 2.458 2.875 . 0 0 "[ . 1 . 2]" 1
21 1 12 VAL H 1 14 HIS H . . 3.980 3.145 2.891 3.305 . 0 0 "[ . 1 . 2]" 1
22 1 14 HIS H 1 14 HIS HB2 . . 3.500 2.419 2.209 2.567 . 0 0 "[ . 1 . 2]" 1
23 1 13 PHE QD 1 14 HIS H . . 4.480 4.099 3.794 4.412 . 0 0 "[ . 1 . 2]" 1
24 1 14 HIS H 1 14 HIS HB3 . . 3.540 2.935 2.785 3.393 . 0 0 "[ . 1 . 2]" 1
25 1 13 PHE HB3 1 14 HIS H . . 3.930 3.186 2.693 3.932 0.002 17 0 "[ . 1 . 2]" 1
26 1 14 HIS H 1 15 ASN H . . 3.550 2.883 2.611 3.072 . 0 0 "[ . 1 . 2]" 1
27 1 13 PHE H 1 14 HIS H . . 3.790 1.916 1.867 1.987 . 0 0 "[ . 1 . 2]" 1
28 1 13 PHE HB2 1 14 HIS H . . 3.930 3.293 2.631 3.720 . 0 0 "[ . 1 . 2]" 1
29 1 26 ASN HA 1 27 THR H . . 2.990 2.344 2.139 2.604 . 0 0 "[ . 1 . 2]" 1
30 1 26 ASN H 1 27 THR H . . 4.600 4.520 4.387 4.595 . 0 0 "[ . 1 . 2]" 1
31 1 27 THR H 1 27 THR HB . . 3.950 2.622 2.462 2.829 . 0 0 "[ . 1 . 2]" 1
32 1 27 THR H 1 27 THR MG . . 4.060 2.889 1.964 3.926 . 0 0 "[ . 1 . 2]" 1
33 1 10 TYR H 1 11 ASN H . . 4.180 2.231 2.177 2.344 . 0 0 "[ . 1 . 2]" 1
34 1 9 GLU H 1 10 TYR H . . 4.130 2.726 2.697 2.775 . 0 0 "[ . 1 . 2]" 1
35 1 8 CYS H 1 10 TYR H . . 4.830 4.032 3.935 4.246 . 0 0 "[ . 1 . 2]" 1
36 1 10 TYR H 1 10 TYR QE . . 5.190 5.041 4.863 5.307 0.117 17 0 "[ . 1 . 2]" 1
37 1 6 LYS HA 1 10 TYR H . . 4.670 4.383 4.070 4.589 . 0 0 "[ . 1 . 2]" 1
38 1 9 GLU HB3 1 10 TYR H . . 4.930 3.191 2.839 3.675 . 0 0 "[ . 1 . 2]" 1
39 1 10 TYR H 1 10 TYR QD . . 4.100 3.004 2.533 3.497 . 0 0 "[ . 1 . 2]" 1
40 1 16 LYS H 1 17 THR H . . 4.270 4.314 4.308 4.319 0.049 2 0 "[ . 1 . 2]" 1
41 1 17 THR H 1 17 THR HA . . 2.940 2.277 2.276 2.277 . 0 0 "[ . 1 . 2]" 1
42 1 16 LYS HG3 1 17 THR H . . 4.360 2.699 2.662 2.758 . 0 0 "[ . 1 . 2]" 1
43 1 16 LYS HA 1 17 THR H . . 3.030 2.756 2.744 2.769 . 0 0 "[ . 1 . 2]" 1
44 1 17 THR H 1 18 PHE H . . 3.060 3.039 2.976 3.076 0.016 19 0 "[ . 1 . 2]" 1
45 1 16 LYS HG2 1 17 THR H . . 4.700 3.212 3.133 3.350 . 0 0 "[ . 1 . 2]" 1
46 1 16 LYS HB3 1 17 THR H . . 3.550 3.513 3.496 3.532 . 0 0 "[ . 1 . 2]" 1
47 1 17 THR H 1 17 THR HB . . 3.760 3.626 3.610 3.647 . 0 0 "[ . 1 . 2]" 1
48 1 16 LYS QE 1 17 THR H . . 4.810 4.745 4.647 4.804 . 0 0 "[ . 1 . 2]" 1
49 1 16 LYS HB2 1 17 THR H . . 3.630 1.983 1.952 2.015 . 0 0 "[ . 1 . 2]" 1
50 1 10 TYR HB3 1 11 ASN H . . 4.000 3.676 3.455 3.872 . 0 0 "[ . 1 . 2]" 1
51 1 11 ASN H 1 11 ASN HB3 . . 3.940 3.640 3.611 3.689 . 0 0 "[ . 1 . 2]" 1
52 1 10 TYR HB2 1 11 ASN H . . 4.000 3.066 2.898 3.356 . 0 0 "[ . 1 . 2]" 1
53 1 9 GLU H 1 11 ASN H . . 4.180 4.048 3.944 4.117 . 0 0 "[ . 1 . 2]" 1
54 1 11 ASN H 1 11 ASN HB2 . . 3.960 2.458 2.395 2.536 . 0 0 "[ . 1 . 2]" 1
55 1 11 ASN H 1 13 PHE H . . 4.330 4.062 3.965 4.183 . 0 0 "[ . 1 . 2]" 1
56 1 10 TYR QD 1 11 ASN H . . 4.740 4.538 4.404 4.669 . 0 0 "[ . 1 . 2]" 1
57 1 24 ARG HA 1 24 ARG HE . . 4.040 3.938 3.793 4.050 0.010 7 0 "[ . 1 . 2]" 1
58 1 18 PHE HB2 1 24 ARG HE . . 4.490 4.655 4.644 4.677 0.187 13 0 "[ . 1 . 2]" 1
59 1 24 ARG HB3 1 24 ARG HE . . 4.130 3.578 3.468 3.661 . 0 0 "[ . 1 . 2]" 1
60 1 18 PHE H 1 24 ARG HE . . 5.500 5.378 5.342 5.443 . 0 0 "[ . 1 . 2]" 1
61 1 24 ARG HE 1 24 ARG HG2 . . 3.830 2.167 2.161 2.176 . 0 0 "[ . 1 . 2]" 1
62 1 24 ARG HB2 1 24 ARG HE . . 4.570 4.520 4.472 4.554 . 0 0 "[ . 1 . 2]" 1
63 1 18 PHE HA 1 24 ARG HE . . 2.750 2.618 2.574 2.700 . 0 0 "[ . 1 . 2]" 1
64 1 25 VAL MG2 1 26 ASN H . . 4.140 3.790 3.215 4.088 . 0 0 "[ . 1 . 2]" 1
65 1 25 VAL HA 1 26 ASN H . . 2.570 2.201 2.161 2.365 . 0 0 "[ . 1 . 2]" 1
66 1 25 VAL MG1 1 26 ASN H . . 4.140 3.235 2.169 4.039 . 0 0 "[ . 1 . 2]" 1
67 1 25 VAL HB 1 26 ASN H . . 4.050 3.425 2.531 4.069 0.019 15 0 "[ . 1 . 2]" 1
68 1 26 ASN H 1 26 ASN HB2 . . 3.750 3.425 2.600 3.724 . 0 0 "[ . 1 . 2]" 1
69 1 26 ASN H 1 26 ASN HB3 . . 3.750 3.029 2.501 3.716 . 0 0 "[ . 1 . 2]" 1
70 1 17 THR HA 1 18 PHE H . . 2.640 2.463 2.450 2.476 . 0 0 "[ . 1 . 2]" 1
71 1 18 PHE H 1 18 PHE HB2 . . 2.980 2.221 2.216 2.225 . 0 0 "[ . 1 . 2]" 1
72 1 18 PHE H 1 18 PHE QD . . 2.880 2.602 2.588 2.617 . 0 0 "[ . 1 . 2]" 1
73 1 17 THR MG 1 18 PHE H . . 3.940 3.783 3.716 3.846 . 0 0 "[ . 1 . 2]" 1
74 1 3 ILE HA 1 7 LEU H . . 5.040 4.049 3.460 4.371 . 0 0 "[ . 1 . 2]" 1
75 1 6 LYS QG 1 7 LEU H . . 4.620 2.704 2.026 3.464 . 0 0 "[ . 1 . 2]" 1
76 1 6 LYS QD 1 7 LEU H . . 4.840 4.202 2.296 4.915 0.075 19 0 "[ . 1 . 2]" 1
77 1 7 LEU H 1 7 LEU HG . . 4.590 3.618 2.074 4.366 . 0 0 "[ . 1 . 2]" 1
78 1 7 LEU H 1 7 LEU MD2 . . 3.960 3.675 2.755 3.966 0.006 11 0 "[ . 1 . 2]" 1
79 1 19 GLU QG 1 20 LEU H . . 4.040 4.007 3.937 4.087 0.047 16 0 "[ . 1 . 2]" 1
80 1 20 LEU H 1 20 LEU HB3 . . 2.840 2.633 2.243 2.812 . 0 0 "[ . 1 . 2]" 1
81 1 19 GLU HB2 1 20 LEU H . . 3.280 3.112 3.008 3.245 . 0 0 "[ . 1 . 2]" 1
82 1 19 GLU HB3 1 20 LEU H . . 3.220 2.108 2.036 2.169 . 0 0 "[ . 1 . 2]" 1
83 1 20 LEU H 1 21 PRO HD2 . . 4.810 4.694 4.687 4.700 . 0 0 "[ . 1 . 2]" 1
84 1 19 GLU HA 1 20 LEU H . . 2.890 2.600 2.593 2.613 . 0 0 "[ . 1 . 2]" 1
85 1 20 LEU H 1 20 LEU MD1 . . 3.800 3.794 3.755 3.875 0.075 14 0 "[ . 1 . 2]" 1
86 1 19 GLU H 1 20 LEU H . . 4.380 4.384 4.378 4.390 0.010 3 0 "[ . 1 . 2]" 1
87 1 20 LEU H 1 20 LEU HG . . 3.800 2.742 2.224 3.935 0.135 2 0 "[ . 1 . 2]" 1
88 1 2 ALA H 1 3 ILE H . . 4.280 2.646 2.485 2.820 . 0 0 "[ . 1 . 2]" 1
89 1 21 PRO HA 1 22 ARG H . . 2.980 3.030 2.948 3.179 0.199 20 0 "[ . 1 . 2]" 1
90 1 23 ALA H 1 23 ALA MB . . 2.980 2.948 2.929 2.976 . 0 0 "[ . 1 . 2]" 1
91 1 23 ALA H 1 24 ARG HG3 . . 3.040 3.091 3.074 3.105 0.065 1 0 "[ . 1 . 2]" 1
92 1 20 LEU H 1 20 LEU MD2 . . 3.800 2.142 1.962 2.240 . 0 0 "[ . 1 . 2]" 1
93 1 22 ARG QD 1 23 ALA H . . 5.250 4.523 4.157 5.253 0.003 5 0 "[ . 1 . 2]" 1
94 1 23 ALA H 1 24 ARG QD . . 5.500 4.796 4.777 4.814 . 0 0 "[ . 1 . 2]" 1
95 1 22 ARG HA 1 23 ALA H . . 2.550 2.523 2.510 2.544 . 0 0 "[ . 1 . 2]" 1
96 1 3 ILE MD 1 5 ASN H . . 5.320 5.141 4.985 5.333 0.013 18 0 "[ . 1 . 2]" 1
97 1 4 LEU QB 1 5 ASN H . . 4.590 2.812 2.530 3.572 . 0 0 "[ . 1 . 2]" 1
98 1 5 ASN H 1 6 LYS H . . 5.000 2.715 2.483 2.890 . 0 0 "[ . 1 . 2]" 1
99 1 25 VAL H 1 25 VAL MG2 . . 3.470 2.289 2.061 2.477 . 0 0 "[ . 1 . 2]" 1
100 1 24 ARG HA 1 25 VAL H . . 2.520 2.262 2.242 2.286 . 0 0 "[ . 1 . 2]" 1
101 1 24 ARG HB3 1 25 VAL H . . 4.160 4.038 3.994 4.083 . 0 0 "[ . 1 . 2]" 1
102 1 25 VAL H 1 25 VAL MG1 . . 3.470 2.837 2.072 3.762 0.292 20 0 "[ . 1 . 2]" 1
103 1 25 VAL H 1 25 VAL HB . . 3.720 3.181 2.625 3.598 . 0 0 "[ . 1 . 2]" 1
104 1 24 ARG HG2 1 25 VAL H . . 4.850 4.697 4.652 4.727 . 0 0 "[ . 1 . 2]" 1
105 1 11 ASN H 1 11 ASN HD21 . . 4.030 3.890 3.827 3.940 . 0 0 "[ . 1 . 2]" 1
106 1 11 ASN HB3 1 11 ASN HD21 . . 3.130 2.712 2.684 2.738 . 0 0 "[ . 1 . 2]" 1
107 1 11 ASN HD21 1 14 HIS HB3 . . 5.330 5.333 5.305 5.347 0.017 16 0 "[ . 1 . 2]" 1
108 1 8 CYS HB2 1 9 GLU H . . 5.170 3.203 2.490 3.893 . 0 0 "[ . 1 . 2]" 1
109 1 8 CYS H 1 9 GLU H . . 3.200 2.729 2.547 2.890 . 0 0 "[ . 1 . 2]" 1
110 1 1 ILE H1 1 1 ILE QG . . 4.460 2.281 1.939 2.892 . 0 0 "[ . 1 . 2]" 1
111 1 1 ILE H1 1 1 ILE MG . . 4.120 3.797 3.764 3.890 . 0 0 "[ . 1 . 2]" 1
112 1 21 PRO HG2 1 22 ARG H . . 4.530 4.023 3.683 4.190 . 0 0 "[ . 1 . 2]" 1
113 1 22 ARG H 1 22 ARG QB . . 2.910 2.732 2.655 2.793 . 0 0 "[ . 1 . 2]" 1
114 1 24 ARG H 1 24 ARG HG3 . . 3.350 3.160 3.111 3.235 . 0 0 "[ . 1 . 2]" 1
115 1 7 LEU QB 1 8 CYS H . . 4.470 2.385 2.026 2.654 . 0 0 "[ . 1 . 2]" 1
116 1 7 LEU H 1 8 CYS H . . 4.810 2.928 2.797 3.077 . 0 0 "[ . 1 . 2]" 1
117 1 7 LEU HG 1 8 CYS H . . 5.110 4.696 3.964 5.033 . 0 0 "[ . 1 . 2]" 1
118 1 7 LEU MD2 1 8 CYS H . . 5.220 4.417 4.110 4.672 . 0 0 "[ . 1 . 2]" 1
119 1 11 ASN HD21 1 15 ASN HB2 . . 4.090 2.753 2.582 3.631 . 0 0 "[ . 1 . 2]" 1
120 1 11 ASN HD21 1 15 ASN HB3 . . 4.090 3.808 2.989 4.094 0.004 19 0 "[ . 1 . 2]" 1
121 1 11 ASN HD21 1 26 ASN HA . . 4.100 4.048 3.846 4.122 0.022 16 0 "[ . 1 . 2]" 1
122 1 14 HIS HB2 1 15 ASN H . . 4.510 4.438 4.097 4.523 0.013 18 0 "[ . 1 . 2]" 1
123 1 15 ASN H 1 15 ASN HB3 . . 3.730 2.892 2.597 3.829 0.099 12 0 "[ . 1 . 2]" 1
124 1 15 ASN H 1 15 ASN HB2 . . 3.730 3.315 2.880 3.864 0.134 8 0 "[ . 1 . 2]" 1
125 1 14 HIS HA 1 15 ASN H . . 3.140 2.904 2.806 3.036 . 0 0 "[ . 1 . 2]" 1
126 1 12 VAL H 1 13 PHE H . . 3.430 1.925 1.889 1.991 . 0 0 "[ . 1 . 2]" 1
127 1 13 PHE H 1 13 PHE QD . . 4.570 3.636 2.329 4.366 . 0 0 "[ . 1 . 2]" 1
128 1 12 VAL HB 1 13 PHE H . . 4.220 3.553 2.671 4.114 . 0 0 "[ . 1 . 2]" 1
129 1 13 PHE H 1 13 PHE HB3 . . 3.760 3.276 2.920 3.812 0.052 12 0 "[ . 1 . 2]" 1
130 1 13 PHE H 1 15 ASN H . . 4.580 3.659 3.375 3.814 . 0 0 "[ . 1 . 2]" 1
131 1 9 GLU HA 1 13 PHE H . . 4.700 4.287 3.674 4.705 0.005 12 0 "[ . 1 . 2]" 1
132 1 13 PHE H 1 13 PHE HB2 . . 3.760 2.742 2.610 2.855 . 0 0 "[ . 1 . 2]" 1
133 1 6 LYS H 1 7 LEU H . . 4.470 2.728 2.571 2.954 . 0 0 "[ . 1 . 2]" 1
134 1 6 LYS H 1 6 LYS QE . . 4.610 4.133 3.317 4.610 0.000 1 0 "[ . 1 . 2]" 1
135 1 22 ARG H 1 22 ARG QD . . 4.960 4.173 3.375 4.708 . 0 0 "[ . 1 . 2]" 1
136 1 24 ARG H 1 24 ARG QD . . 5.280 4.598 4.566 4.643 . 0 0 "[ . 1 . 2]" 1
137 1 24 ARG H 1 24 ARG HA . . 2.640 2.290 2.285 2.296 . 0 0 "[ . 1 . 2]" 1
138 1 16 LYS H 1 18 PHE QD . . 4.930 4.906 4.778 4.984 0.054 18 0 "[ . 1 . 2]" 1
139 1 24 ARG H 1 24 ARG HE . . 5.250 4.802 4.749 4.915 . 0 0 "[ . 1 . 2]" 1
140 1 23 ALA MB 1 24 ARG H . . 3.060 1.960 1.922 2.009 . 0 0 "[ . 1 . 2]" 1
141 1 24 ARG H 1 24 ARG HB2 . . 3.670 3.498 3.485 3.507 . 0 0 "[ . 1 . 2]" 1
142 1 24 ARG H 1 24 ARG HG2 . . 2.850 2.747 2.695 2.839 . 0 0 "[ . 1 . 2]" 1
143 1 19 GLU H 1 19 GLU QG . . 3.280 2.977 2.856 3.117 . 0 0 "[ . 1 . 2]" 1
144 1 19 GLU H 1 19 GLU HB2 . . 2.990 2.902 2.802 2.963 . 0 0 "[ . 1 . 2]" 1
145 1 19 GLU H 1 24 ARG H . . 3.710 3.875 3.838 3.911 0.201 1 0 "[ . 1 . 2]" 1
146 1 19 GLU H 1 24 ARG HE . . 3.770 1.971 1.895 2.102 . 0 0 "[ . 1 . 2]" 1
147 1 18 PHE HA 1 19 GLU H . . 2.620 2.172 2.167 2.177 . 0 0 "[ . 1 . 2]" 1
148 1 19 GLU H 1 24 ARG HA . . 3.930 3.107 2.898 3.296 . 0 0 "[ . 1 . 2]" 1
149 1 10 TYR QD 1 14 HIS H . . 5.010 4.536 3.823 4.990 . 0 0 "[ . 1 . 2]" 1
150 1 19 GLU QG 1 24 ARG H . . 4.730 3.690 3.507 3.903 . 0 0 "[ . 1 . 2]" 1
151 1 19 GLU QG 1 24 ARG HE . . 4.820 4.719 4.555 4.836 0.016 15 0 "[ . 1 . 2]" 1
152 1 19 GLU HA 1 19 GLU QG . . 3.600 2.632 2.459 2.935 . 0 0 "[ . 1 . 2]" 1
153 1 17 THR HA 1 19 GLU QG . . 4.220 4.181 4.128 4.248 0.028 3 0 "[ . 1 . 2]" 1
154 1 19 GLU HB3 1 19 GLU QG . . 2.440 2.379 2.349 2.410 . 0 0 "[ . 1 . 2]" 1
155 1 17 THR HB 1 25 VAL MG2 . . 3.550 2.610 1.887 3.534 . 0 0 "[ . 1 . 2]" 1
156 1 3 ILE H 1 3 ILE HG13 . . 4.510 3.351 3.260 3.424 . 0 0 "[ . 1 . 2]" 1
157 1 24 ARG HA 1 24 ARG QD . . 3.890 3.796 3.766 3.818 . 0 0 "[ . 1 . 2]" 1
158 1 24 ARG HA 1 24 ARG HG2 . . 3.220 2.449 2.412 2.473 . 0 0 "[ . 1 . 2]" 1
159 1 17 THR HB 1 24 ARG HA . . 4.830 4.717 4.612 4.815 . 0 0 "[ . 1 . 2]" 1
160 1 11 ASN HA 1 11 ASN HD21 . . 3.680 1.945 1.911 1.968 . 0 0 "[ . 1 . 2]" 1
161 1 22 ARG HA 1 22 ARG HG2 . . 4.030 3.026 2.202 3.726 . 0 0 "[ . 1 . 2]" 1
162 1 22 ARG HA 1 22 ARG HG3 . . 4.030 3.139 2.140 3.736 . 0 0 "[ . 1 . 2]" 1
163 1 2 ALA H 1 3 ILE MD . . 3.650 3.253 3.085 3.566 . 0 0 "[ . 1 . 2]" 1
164 1 1 ILE H1 1 1 ILE MD . . 4.020 3.407 2.806 4.015 . 0 0 "[ . 1 . 2]" 1
165 1 1 ILE H1 1 3 ILE MD . . 4.590 3.366 2.863 3.853 . 0 0 "[ . 1 . 2]" 1
166 1 1 ILE HB 1 1 ILE MD . . 3.410 2.670 2.191 3.230 . 0 0 "[ . 1 . 2]" 1
167 1 2 ALA MB 1 3 ILE MD . . 3.470 2.446 2.267 2.532 . 0 0 "[ . 1 . 2]" 1
168 1 1 ILE HA 1 3 ILE H . . 4.710 4.358 4.188 4.696 . 0 0 "[ . 1 . 2]" 1
169 1 1 ILE HA 1 1 ILE MD . . 3.900 3.144 1.988 3.884 . 0 0 "[ . 1 . 2]" 1
170 1 1 ILE HA 1 2 ALA MB . . 5.060 5.033 5.005 5.045 . 0 0 "[ . 1 . 2]" 1
171 1 3 ILE H 1 3 ILE HG12 . . 4.510 3.928 3.896 3.981 . 0 0 "[ . 1 . 2]" 1
172 1 3 ILE HG12 1 3 ILE MG . . 3.450 2.121 2.072 2.178 . 0 0 "[ . 1 . 2]" 1
173 1 8 CYS HB3 1 9 GLU H . . 5.170 3.030 2.378 4.040 . 0 0 "[ . 1 . 2]" 1
174 1 13 PHE QD 1 14 HIS HB2 . . 5.200 4.766 4.313 5.222 0.022 12 0 "[ . 1 . 2]" 1
175 1 12 VAL MG1 1 13 PHE QD . . 4.090 3.473 3.057 3.858 . 0 0 "[ . 1 . 2]" 1
176 1 12 VAL HA 1 12 VAL MG1 . . 3.490 2.861 2.325 3.200 . 0 0 "[ . 1 . 2]" 1
177 1 12 VAL MG1 1 13 PHE H . . 3.990 2.766 2.039 3.685 . 0 0 "[ . 1 . 2]" 1
178 1 17 THR HA 1 18 PHE HA . . 4.800 4.550 4.548 4.552 . 0 0 "[ . 1 . 2]" 1
179 1 20 LEU HB3 1 21 PRO HD2 . . 4.110 2.968 2.746 3.423 . 0 0 "[ . 1 . 2]" 1
180 1 16 LYS H 1 16 LYS QD . . 4.760 3.864 3.639 4.000 . 0 0 "[ . 1 . 2]" 1
181 1 16 LYS QD 1 16 LYS HG3 . . 2.760 2.169 2.157 2.177 . 0 0 "[ . 1 . 2]" 1
182 1 16 LYS QD 1 17 THR H . . 4.240 4.271 4.254 4.301 0.061 3 0 "[ . 1 . 2]" 1
183 1 16 LYS HB3 1 16 LYS QD . . 2.630 2.248 2.074 2.391 . 0 0 "[ . 1 . 2]" 1
184 1 15 ASN HA 1 16 LYS QD . . 5.020 4.853 4.642 4.933 . 0 0 "[ . 1 . 2]" 1
185 1 3 ILE HA 1 7 LEU MD2 . . 5.040 4.747 4.147 5.051 0.011 19 0 "[ . 1 . 2]" 1
186 1 7 LEU HA 1 7 LEU MD2 . . 3.810 3.261 1.961 3.810 0.000 13 0 "[ . 1 . 2]" 1
187 1 18 PHE HB2 1 19 GLU H . . 4.240 4.312 4.297 4.323 0.083 2 0 "[ . 1 . 2]" 1
188 1 16 LYS HA 1 18 PHE HB2 . . 5.430 5.472 5.447 5.509 0.079 19 0 "[ . 1 . 2]" 1
189 1 19 GLU HB2 1 24 ARG HE . . 4.730 4.552 4.395 4.699 . 0 0 "[ . 1 . 2]" 1
190 1 18 PHE HA 1 19 GLU HB2 . . 4.820 4.630 4.513 4.733 . 0 0 "[ . 1 . 2]" 1
191 1 18 PHE HA 1 24 ARG HB3 . . 4.730 3.972 3.797 4.099 . 0 0 "[ . 1 . 2]" 1
192 1 24 ARG HB3 1 24 ARG HG2 . . 2.840 2.665 2.653 2.686 . 0 0 "[ . 1 . 2]" 1
193 1 16 LYS H 1 16 LYS HG3 . . 4.740 3.993 3.909 4.075 . 0 0 "[ . 1 . 2]" 1
194 1 16 LYS HA 1 16 LYS QD . . 4.600 4.417 4.300 4.494 . 0 0 "[ . 1 . 2]" 1
195 1 19 GLU H 1 19 GLU HB3 . . 3.990 3.914 3.871 3.938 . 0 0 "[ . 1 . 2]" 1
196 1 1 ILE MG 1 2 ALA HA . . 3.430 3.261 3.148 3.405 . 0 0 "[ . 1 . 2]" 1
197 1 20 LEU MD2 1 23 ALA MB . . 3.980 3.034 1.856 3.583 . 0 0 "[ . 1 . 2]" 1
198 1 20 LEU HB2 1 21 PRO HD2 . . 4.220 1.863 1.781 1.901 . 0 0 "[ . 1 . 2]" 1
199 1 17 THR MG 1 25 VAL HA . . 5.250 4.593 4.208 4.933 . 0 0 "[ . 1 . 2]" 1
200 1 17 THR HB 1 25 VAL MG1 . . 3.550 3.594 3.541 3.621 0.071 4 0 "[ . 1 . 2]" 1
201 1 22 ARG QB 1 22 ARG HG3 . . 2.760 2.285 2.145 2.512 . 0 0 "[ . 1 . 2]" 1
202 1 24 ARG HG3 1 25 VAL H . . 5.500 5.543 5.529 5.570 0.070 15 0 "[ . 1 . 2]" 1
203 1 3 ILE HA 1 3 ILE HG13 . . 3.590 2.280 2.233 2.287 . 0 0 "[ . 1 . 2]" 1
204 1 3 ILE HA 1 3 ILE HG12 . . 3.590 3.550 3.516 3.555 . 0 0 "[ . 1 . 2]" 1
205 1 3 ILE HA 1 6 LYS QB . . 4.820 3.707 2.578 4.686 . 0 0 "[ . 1 . 2]" 1
206 1 3 ILE HA 1 3 ILE MD . . 3.000 3.059 3.041 3.063 0.063 4 0 "[ . 1 . 2]" 1
207 1 3 ILE HA 1 3 ILE MG . . 2.550 2.423 2.401 2.482 . 0 0 "[ . 1 . 2]" 1
208 1 24 ARG HB2 1 24 ARG HG3 . . 2.620 2.267 2.256 2.274 . 0 0 "[ . 1 . 2]" 1
209 1 24 ARG HB2 1 25 VAL H . . 4.720 4.456 4.445 4.471 . 0 0 "[ . 1 . 2]" 1
210 1 23 ALA H 1 24 ARG HB2 . . 4.720 3.869 3.830 3.890 . 0 0 "[ . 1 . 2]" 1
211 1 6 LYS QB 1 6 LYS QE . . 3.320 2.123 1.961 2.464 . 0 0 "[ . 1 . 2]" 1
212 1 16 LYS HB3 1 16 LYS QE . . 3.770 2.365 2.162 2.644 . 0 0 "[ . 1 . 2]" 1
213 1 6 LYS HA 1 6 LYS QE . . 4.630 4.114 2.802 4.650 0.020 19 0 "[ . 1 . 2]" 1
214 1 6 LYS HA 1 6 LYS QB . . 2.690 2.243 2.179 2.380 . 0 0 "[ . 1 . 2]" 1
215 1 12 VAL MG2 1 13 PHE QD . . 4.090 3.996 3.866 4.092 0.002 20 0 "[ . 1 . 2]" 1
216 1 12 VAL HA 1 12 VAL MG2 . . 3.490 2.289 2.180 2.410 . 0 0 "[ . 1 . 2]" 1
217 1 12 VAL MG2 1 13 PHE H . . 3.990 3.913 3.821 3.990 . 0 0 "[ . 1 . 2]" 1
218 1 17 THR MG 1 24 ARG H . . 5.010 5.079 5.050 5.109 0.099 7 0 "[ . 1 . 2]" 1
219 1 17 THR HA 1 17 THR MG . . 3.320 2.322 2.258 2.405 . 0 0 "[ . 1 . 2]" 1
220 1 17 THR H 1 17 THR MG . . 4.100 3.993 3.978 4.007 . 0 0 "[ . 1 . 2]" 1
221 1 17 THR MG 1 25 VAL H . . 3.920 2.832 2.488 3.130 . 0 0 "[ . 1 . 2]" 1
222 1 17 THR MG 1 18 PHE QD . . 5.180 4.873 4.840 4.914 . 0 0 "[ . 1 . 2]" 1
223 1 17 THR MG 1 18 PHE HA . . 4.370 4.286 4.227 4.336 . 0 0 "[ . 1 . 2]" 1
224 1 6 LYS QG 1 7 LEU QB . . 4.790 4.121 3.372 4.874 0.084 11 0 "[ . 1 . 2]" 1
225 1 6 LYS H 1 6 LYS QG . . 4.480 2.697 1.921 4.032 . 0 0 "[ . 1 . 2]" 1
226 1 20 LEU HB2 1 21 PRO HG2 . . 3.790 3.665 3.590 3.810 0.020 17 0 "[ . 1 . 2]" 1
227 1 9 GLU HB2 1 10 TYR H . . 4.930 3.718 2.990 4.276 . 0 0 "[ . 1 . 2]" 1
228 1 20 LEU HB3 1 20 LEU MD2 . . 3.490 2.096 1.924 2.351 . 0 0 "[ . 1 . 2]" 1
229 1 20 LEU MD2 1 21 PRO HD2 . . 4.490 4.313 4.262 4.348 . 0 0 "[ . 1 . 2]" 1
230 1 20 LEU HA 1 20 LEU MD2 . . 4.170 3.517 3.444 3.588 . 0 0 "[ . 1 . 2]" 1
231 1 16 LYS HA 1 16 LYS HG2 . . 4.230 3.569 3.562 3.580 . 0 0 "[ . 1 . 2]" 1
232 1 15 ASN HA 1 16 LYS HG2 . . 5.010 4.501 4.399 4.618 . 0 0 "[ . 1 . 2]" 1
233 1 16 LYS QE 1 16 LYS HG3 . . 3.770 3.313 3.230 3.392 . 0 0 "[ . 1 . 2]" 1
234 1 16 LYS HA 1 16 LYS QE . . 4.730 3.885 3.771 4.060 . 0 0 "[ . 1 . 2]" 1
235 1 16 LYS HB2 1 16 LYS QE . . 4.020 3.645 3.494 3.843 . 0 0 "[ . 1 . 2]" 1
236 1 18 PHE HA 1 19 GLU QG . . 3.740 3.562 3.476 3.704 . 0 0 "[ . 1 . 2]" 1
237 1 18 PHE HA 1 24 ARG HA . . 3.760 3.644 3.488 3.778 0.018 12 0 "[ . 1 . 2]" 1
238 1 18 PHE HA 1 18 PHE QD . . 2.960 2.386 2.372 2.404 . 0 0 "[ . 1 . 2]" 1
239 1 9 GLU QG 1 10 TYR H . . 4.650 4.059 2.392 4.621 . 0 0 "[ . 1 . 2]" 1
240 1 9 GLU H 1 9 GLU QG . . 4.470 3.525 2.644 4.052 . 0 0 "[ . 1 . 2]" 1
241 1 20 LEU HA 1 21 PRO HD2 . . 3.380 2.519 2.496 2.540 . 0 0 "[ . 1 . 2]" 1
242 1 20 LEU HA 1 21 PRO HD3 . . 3.300 2.354 2.343 2.365 . 0 0 "[ . 1 . 2]" 1
243 1 20 LEU HA 1 20 LEU MD1 . . 4.170 4.075 4.052 4.115 . 0 0 "[ . 1 . 2]" 1
244 1 20 LEU HB3 1 21 PRO HD3 . . 4.690 3.975 3.768 4.395 . 0 0 "[ . 1 . 2]" 1
245 1 20 LEU H 1 21 PRO HD3 . . 5.010 5.003 4.994 5.009 . 0 0 "[ . 1 . 2]" 1
246 1 20 LEU HB2 1 21 PRO HD3 . . 4.720 3.301 3.179 3.357 . 0 0 "[ . 1 . 2]" 1
247 1 3 ILE HB 1 3 ILE MD . . 2.780 2.231 2.223 2.241 . 0 0 "[ . 1 . 2]" 1
248 1 3 ILE H 1 3 ILE MD . . 3.440 1.938 1.878 2.017 . 0 0 "[ . 1 . 2]" 1
249 1 22 ARG HA 1 22 ARG QD . . 3.960 2.461 1.974 3.437 . 0 0 "[ . 1 . 2]" 1
250 1 8 CYS HA 1 11 ASN HB2 . . 4.690 2.376 2.115 2.788 . 0 0 "[ . 1 . 2]" 1
251 1 22 ARG QB 1 22 ARG HG2 . . 2.760 2.288 2.131 2.461 . 0 0 "[ . 1 . 2]" 1
252 1 1 ILE HB 1 2 ALA H . . 4.160 1.992 1.950 2.144 . 0 0 "[ . 1 . 2]" 1
253 1 10 TYR HA 1 15 ASN H . . 5.320 5.216 4.803 5.336 0.016 18 0 "[ . 1 . 2]" 1
254 1 10 TYR HA 1 10 TYR QE . . 4.560 4.339 4.181 4.503 . 0 0 "[ . 1 . 2]" 1
255 1 10 TYR HA 1 10 TYR QD . . 4.160 2.425 2.000 2.890 . 0 0 "[ . 1 . 2]" 1
256 1 1 ILE HA 1 1 ILE MG . . 3.290 2.315 2.256 2.384 . 0 0 "[ . 1 . 2]" 1
257 1 3 ILE MG 1 4 LEU H . . 4.040 2.985 2.691 3.456 . 0 0 "[ . 1 . 2]" 1
258 1 1 ILE MG 1 2 ALA MB . . 3.550 3.494 3.313 3.550 . 0 0 "[ . 1 . 2]" 1
259 1 8 CYS HA 1 11 ASN HB3 . . 5.500 4.097 3.827 4.528 . 0 0 "[ . 1 . 2]" 1
260 1 13 PHE HA 1 13 PHE QD . . 3.800 2.815 2.390 3.090 . 0 0 "[ . 1 . 2]" 1
261 1 6 LYS QB 1 6 LYS QD . . 3.290 2.263 2.053 2.762 . 0 0 "[ . 1 . 2]" 1
262 1 6 LYS H 1 6 LYS QD . . 4.550 4.008 2.775 4.567 0.017 17 0 "[ . 1 . 2]" 1
263 1 6 LYS HA 1 6 LYS QD . . 4.520 4.042 2.248 4.498 . 0 0 "[ . 1 . 2]" 1
264 1 2 ALA H 1 2 ALA MB . . 3.560 2.204 2.074 2.236 . 0 0 "[ . 1 . 2]" 1
265 1 1 ILE HB 1 2 ALA MB . . 3.790 3.565 3.425 3.631 . 0 0 "[ . 1 . 2]" 1
266 1 17 THR HB 1 25 VAL H . . 3.900 3.699 3.517 3.830 . 0 0 "[ . 1 . 2]" 1
267 1 17 THR HB 1 18 PHE QD . . 4.970 4.682 4.635 4.740 . 0 0 "[ . 1 . 2]" 1
268 1 16 LYS HG2 1 17 THR HB . . 4.220 3.489 3.399 3.666 . 0 0 "[ . 1 . 2]" 1
269 1 17 THR HB 1 18 PHE HA . . 4.860 4.852 4.835 4.870 0.010 19 0 "[ . 1 . 2]" 1
270 1 20 LEU HB3 1 20 LEU MD1 . . 3.490 2.680 2.318 2.844 . 0 0 "[ . 1 . 2]" 1
271 1 20 LEU MD1 1 23 ALA MB . . 3.980 2.918 2.525 3.684 . 0 0 "[ . 1 . 2]" 1
272 1 20 LEU MD1 1 21 PRO HD2 . . 4.490 3.465 3.454 3.489 . 0 0 "[ . 1 . 2]" 1
273 1 9 GLU HA 1 12 VAL HB . . 4.380 3.568 2.570 4.143 . 0 0 "[ . 1 . 2]" 1
274 1 15 ASN HA 1 16 LYS QE . . 2.700 2.715 2.705 2.724 0.024 16 0 "[ . 1 . 2]" 1
275 1 15 ASN HA 1 16 LYS H . . 2.460 2.374 2.278 2.480 0.020 12 0 "[ . 1 . 2]" 1
276 1 18 PHE H 1 18 PHE HB3 . . 3.600 3.516 3.512 3.519 . 0 0 "[ . 1 . 2]" 1
277 1 18 PHE HB3 1 19 GLU H . . 3.180 3.231 3.201 3.252 0.072 2 0 "[ . 1 . 2]" 1
278 1 20 LEU HB2 1 23 ALA MB . . 5.290 4.774 4.448 5.349 0.059 2 0 "[ . 1 . 2]" 1
279 1 20 LEU H 1 20 LEU HB2 . . 3.720 3.565 3.532 3.581 . 0 0 "[ . 1 . 2]" 1
280 1 27 THR HA 1 27 THR HB . . 3.000 2.713 2.411 3.025 0.025 1 0 "[ . 1 . 2]" 1
281 1 17 THR HA 1 18 PHE HB2 . . 4.920 4.651 4.631 4.668 . 0 0 "[ . 1 . 2]" 1
282 1 3 ILE HA 1 7 LEU MD1 . . 5.040 3.759 3.014 5.040 0.000 3 0 "[ . 1 . 2]" 1
283 1 7 LEU H 1 7 LEU MD1 . . 3.960 2.821 2.098 3.721 . 0 0 "[ . 1 . 2]" 1
284 1 7 LEU HA 1 7 LEU MD1 . . 3.810 2.668 2.026 3.830 0.020 8 0 "[ . 1 . 2]" 1
285 1 7 LEU MD1 1 8 CYS H . . 5.220 4.307 4.089 4.594 . 0 0 "[ . 1 . 2]" 1
286 1 6 LYS HA 1 9 GLU HB2 . . 4.000 3.062 2.174 4.052 0.052 17 0 "[ . 1 . 2]" 1
287 1 6 LYS HA 1 9 GLU HB3 . . 4.000 2.997 2.058 4.007 0.007 18 0 "[ . 1 . 2]" 1
288 1 16 LYS HB2 1 18 PHE QD . . 4.850 4.859 4.824 4.871 0.021 13 0 "[ . 1 . 2]" 1
289 1 16 LYS HB2 1 16 LYS QD . . 3.280 2.950 2.897 3.006 . 0 0 "[ . 1 . 2]" 1
290 1 11 ASN HD22 1 26 ASN HA . . 4.720 4.628 4.180 4.735 0.015 20 0 "[ . 1 . 2]" 1
291 1 20 LEU HB3 1 20 LEU HG . . 2.910 2.947 2.915 3.019 0.109 9 0 "[ . 1 . 2]" 1
292 1 20 LEU HB2 1 20 LEU HG . . 2.400 2.665 2.453 2.760 0.360 19 0 "[ . 1 . 2]" 1
293 1 3 ILE HG13 1 3 ILE MG . . 3.450 2.622 2.603 2.636 . 0 0 "[ . 1 . 2]" 1
294 1 3 ILE H 1 3 ILE MG . . 3.740 3.740 3.738 3.742 0.002 7 0 "[ . 1 . 2]" 1
295 1 1 ILE MD 1 1 ILE MG . . 2.400 2.074 1.937 2.235 . 0 0 "[ . 1 . 2]" 1
296 1 2 ALA H 1 5 ASN QB . . 4.890 4.647 4.277 4.892 0.002 19 0 "[ . 1 . 2]" 1
297 1 2 ALA MB 1 5 ASN QB . . 4.210 3.879 3.571 4.212 0.002 18 0 "[ . 1 . 2]" 1
298 1 3 ILE H 1 3 ILE QG . . 3.920 3.174 3.104 3.236 . 0 0 "[ . 1 . 2]" 1
299 1 3 ILE HA 1 3 ILE QG . . 3.000 2.254 2.210 2.261 . 0 0 "[ . 1 . 2]" 1
300 1 3 ILE HA 1 7 LEU QD . . 3.950 3.565 2.967 3.964 0.014 3 0 "[ . 1 . 2]" 1
301 1 3 ILE QG 1 3 ILE MG . . 2.650 2.035 1.997 2.074 . 0 0 "[ . 1 . 2]" 1
302 1 6 LYS HA 1 9 GLU QB . . 3.430 2.441 2.011 2.797 . 0 0 "[ . 1 . 2]" 1
303 1 7 LEU H 1 7 LEU QD . . 3.200 2.603 2.088 3.210 0.010 18 0 "[ . 1 . 2]" 1
304 1 7 LEU HA 1 7 LEU QD . . 3.340 2.116 1.955 2.357 . 0 0 "[ . 1 . 2]" 1
305 1 7 LEU QD 1 8 CYS H . . 4.320 3.878 3.723 4.127 . 0 0 "[ . 1 . 2]" 1
306 1 8 CYS HA 1 12 VAL QG . . 4.580 3.835 3.109 4.345 . 0 0 "[ . 1 . 2]" 1
307 1 8 CYS QB 1 9 GLU H . . 4.390 2.578 2.341 3.487 . 0 0 "[ . 1 . 2]" 1
308 1 8 CYS QB 1 12 VAL QG . . 4.340 3.406 2.478 4.064 . 0 0 "[ . 1 . 2]" 1
309 1 9 GLU H 1 9 GLU QB . . 3.600 2.201 2.089 2.249 . 0 0 "[ . 1 . 2]" 1
310 1 9 GLU HA 1 12 VAL QG . . 4.030 2.521 1.905 3.495 . 0 0 "[ . 1 . 2]" 1
311 1 9 GLU QB 1 10 TYR H . . 4.280 2.920 2.785 3.464 . 0 0 "[ . 1 . 2]" 1
312 1 10 TYR HA 1 13 PHE QB . . 4.460 3.911 3.575 4.155 . 0 0 "[ . 1 . 2]" 1
313 1 11 ASN HB2 1 12 VAL QG . . 5.440 3.943 3.077 4.517 . 0 0 "[ . 1 . 2]" 1
314 1 11 ASN HD21 1 15 ASN QB . . 3.210 2.662 2.539 2.873 . 0 0 "[ . 1 . 2]" 1
315 1 11 ASN HD21 1 26 ASN QB . . 4.450 3.774 3.134 4.238 . 0 0 "[ . 1 . 2]" 1
316 1 11 ASN HD22 1 15 ASN QB . . 4.260 4.187 4.036 4.351 0.091 12 0 "[ . 1 . 2]" 1
317 1 11 ASN HD22 1 26 ASN QB . . 3.960 3.449 2.992 3.966 0.006 2 0 "[ . 1 . 2]" 1
318 1 12 VAL H 1 12 VAL QG . . 3.330 2.301 1.994 2.780 . 0 0 "[ . 1 . 2]" 1
319 1 12 VAL QG 1 13 PHE H . . 3.440 2.653 2.032 3.393 . 0 0 "[ . 1 . 2]" 1
320 1 12 VAL QG 1 13 PHE HA . . 4.160 3.549 3.395 3.795 . 0 0 "[ . 1 . 2]" 1
321 1 13 PHE QB 1 14 HIS H . . 3.330 2.680 2.582 2.797 . 0 0 "[ . 1 . 2]" 1
322 1 15 ASN H 1 15 ASN QB . . 3.160 2.692 2.521 2.856 . 0 0 "[ . 1 . 2]" 1
323 1 15 ASN HA 1 15 ASN QB . . 2.420 2.350 2.175 2.480 0.060 12 0 "[ . 1 . 2]" 1
324 1 15 ASN QB 1 16 LYS H . . 3.560 3.227 2.281 3.456 . 0 0 "[ . 1 . 2]" 1
325 1 15 ASN QB 1 26 ASN HA . . 4.470 4.277 3.907 4.475 0.005 5 0 "[ . 1 . 2]" 1
326 1 15 ASN QB 1 27 THR HB . . 4.710 4.334 3.288 4.733 0.023 20 0 "[ . 1 . 2]" 1
327 1 17 THR HB 1 25 VAL QG . . 3.100 2.454 1.881 3.151 0.051 20 0 "[ . 1 . 2]" 1
328 1 17 THR MG 1 25 VAL QG . . 2.910 1.821 1.711 1.964 . 0 0 "[ . 1 . 2]" 1
329 1 20 LEU H 1 20 LEU QD . . 3.220 2.131 1.955 2.224 . 0 0 "[ . 1 . 2]" 1
330 1 20 LEU HA 1 20 LEU QD . . 3.360 3.319 3.271 3.361 0.001 11 0 "[ . 1 . 2]" 1
331 1 20 LEU HB3 1 20 LEU QD . . 2.840 1.995 1.895 2.089 . 0 0 "[ . 1 . 2]" 1
332 1 20 LEU QD 1 21 PRO QB . . 4.850 4.913 4.829 5.011 0.161 20 0 "[ . 1 . 2]" 1
333 1 20 LEU QD 1 21 PRO HG2 . . 4.860 4.226 4.201 4.288 . 0 0 "[ . 1 . 2]" 1
334 1 20 LEU QD 1 21 PRO HD2 . . 3.670 3.330 3.316 3.340 . 0 0 "[ . 1 . 2]" 1
335 1 20 LEU QD 1 21 PRO HD3 . . 4.750 4.431 4.399 4.452 . 0 0 "[ . 1 . 2]" 1
336 1 20 LEU QD 1 22 ARG H . . 4.510 2.648 2.541 2.754 . 0 0 "[ . 1 . 2]" 1
337 1 20 LEU QD 1 22 ARG HA . . 4.310 4.066 4.014 4.109 . 0 0 "[ . 1 . 2]" 1
338 1 20 LEU QD 1 23 ALA HA . . 4.380 4.367 4.119 4.480 0.100 7 0 "[ . 1 . 2]" 1
339 1 20 LEU QD 1 23 ALA MB . . 3.370 2.337 1.851 2.584 . 0 0 "[ . 1 . 2]" 1
340 1 21 PRO QB 1 22 ARG H . . 4.000 3.936 3.844 3.973 . 0 0 "[ . 1 . 2]" 1
341 1 22 ARG HA 1 22 ARG QG . . 3.390 2.515 2.118 2.858 . 0 0 "[ . 1 . 2]" 1
342 1 22 ARG QB 1 22 ARG QG . . 2.350 2.011 1.996 2.022 . 0 0 "[ . 1 . 2]" 1
343 1 25 VAL H 1 25 VAL QG . . 2.940 2.026 1.961 2.164 . 0 0 "[ . 1 . 2]" 1
344 1 25 VAL HA 1 25 VAL QG . . 3.040 2.201 2.035 2.335 . 0 0 "[ . 1 . 2]" 1
345 1 25 VAL QG 1 26 ASN H . . 3.400 2.856 2.159 3.391 . 0 0 "[ . 1 . 2]" 1
346 1 26 ASN H 1 26 ASN QB . . 3.080 2.700 2.456 3.047 . 0 0 "[ . 1 . 2]" 1
347 1 26 ASN QB 1 27 THR HB . . 5.310 4.948 4.412 5.307 . 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 36
_Distance_constraint_stats_list.Viol_total 9.238
_Distance_constraint_stats_list.Viol_max 0.053
_Distance_constraint_stats_list.Viol_rms 0.0078
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0029
_Distance_constraint_stats_list.Viol_average_violations_only 0.0128
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ALA 0.078 0.024 11 0 "[ . 1 . 2]"
1 3 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 LEU 0.030 0.014 3 0 "[ . 1 . 2]"
1 5 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 LYS 0.097 0.024 11 0 "[ . 1 . 2]"
1 7 LEU 0.058 0.053 17 0 "[ . 1 . 2]"
1 8 CYS 0.307 0.031 18 0 "[ . 1 . 2]"
1 9 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 TYR 0.019 0.017 3 0 "[ . 1 . 2]"
1 11 ASN 0.058 0.053 17 0 "[ . 1 . 2]"
1 12 VAL 0.277 0.031 18 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 1 ILE O 1 5 ASN H . . 2.300 2.158 1.988 2.293 . 0 0 "[ . 1 . 2]" 2
2 1 2 ALA O 1 6 LYS H . . 2.300 2.259 1.940 2.324 0.024 11 0 "[ . 1 . 2]" 2
3 1 3 ILE O 1 7 LEU H . . 2.300 2.056 1.878 2.295 . 0 0 "[ . 1 . 2]" 2
4 1 4 LEU O 1 8 CYS H . . 2.300 2.172 1.883 2.314 0.014 3 0 "[ . 1 . 2]" 2
5 1 5 ASN O 1 9 GLU H . . 2.300 1.994 1.816 2.300 . 0 0 "[ . 1 . 2]" 2
6 1 6 LYS O 1 10 TYR H . . 2.300 2.271 2.109 2.317 0.017 3 0 "[ . 1 . 2]" 2
7 1 7 LEU O 1 11 ASN H . . 2.300 2.138 1.905 2.353 0.053 17 0 "[ . 1 . 2]" 2
8 1 8 CYS O 1 12 VAL H . . 2.300 2.312 2.277 2.331 0.031 18 0 "[ . 1 . 2]" 2
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