NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
577176 |
2m96   |
19283 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m96
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 375
_Distance_constraint_stats_list.Viol_count 592
_Distance_constraint_stats_list.Viol_total 292.449
_Distance_constraint_stats_list.Viol_max 0.149
_Distance_constraint_stats_list.Viol_rms 0.0106
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0019
_Distance_constraint_stats_list.Viol_average_violations_only 0.0247
_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 3 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 CYS 0.120 0.026 6 0 "[ . 1 . 2]"
1 9 GLN 0.291 0.026 6 0 "[ . 1 . 2]"
1 10 LYS 1.332 0.111 10 0 "[ . 1 . 2]"
1 11 GLY 1.245 0.111 10 0 "[ . 1 . 2]"
1 12 TYR 0.625 0.065 18 0 "[ . 1 . 2]"
1 13 PHE 3.328 0.111 11 0 "[ . 1 . 2]"
1 14 PRO 0.060 0.023 16 0 "[ . 1 . 2]"
1 15 CYS 3.146 0.149 11 0 "[ . 1 . 2]"
1 16 GLY 1.526 0.149 11 0 "[ . 1 . 2]"
1 17 ASN 0.042 0.013 16 0 "[ . 1 . 2]"
1 18 LEU 0.918 0.069 20 0 "[ . 1 . 2]"
1 19 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 LYS 0.720 0.069 20 0 "[ . 1 . 2]"
1 21 CYS 0.602 0.048 17 0 "[ . 1 . 2]"
1 22 LEU 4.974 0.111 11 0 "[ . 1 . 2]"
1 23 PRO 0.290 0.038 11 0 "[ . 1 . 2]"
1 24 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 PHE 2.381 0.076 19 0 "[ . 1 . 2]"
1 27 HIS 2.707 0.076 19 0 "[ . 1 . 2]"
1 28 CYS 1.321 0.075 19 0 "[ . 1 . 2]"
1 29 ASP 0.043 0.011 5 0 "[ . 1 . 2]"
1 30 GLY 0.015 0.004 3 0 "[ . 1 . 2]"
1 31 LYS 0.053 0.011 5 0 "[ . 1 . 2]"
1 32 ASP 0.063 0.010 4 0 "[ . 1 . 2]"
1 33 ASP 0.389 0.037 14 0 "[ . 1 . 2]"
1 34 CYS 0.518 0.056 17 0 "[ . 1 . 2]"
1 35 GLY 0.051 0.010 4 0 "[ . 1 . 2]"
1 36 ASN 0.221 0.026 13 0 "[ . 1 . 2]"
1 37 GLY 0.029 0.007 19 0 "[ . 1 . 2]"
1 38 ALA 1.018 0.075 20 0 "[ . 1 . 2]"
1 39 ASP 0.569 0.055 15 0 "[ . 1 . 2]"
1 40 GLU 0.049 0.013 19 0 "[ . 1 . 2]"
1 41 GLU 0.382 0.051 20 0 "[ . 1 . 2]"
1 42 ASN 0.013 0.013 15 0 "[ . 1 . 2]"
1 43 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 GLY 0.013 0.013 15 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 22 LEU HA 1 23 PRO HD2 . . 3.100 2.449 2.336 2.482 . 0 0 "[ . 1 . 2]" 1
2 1 22 LEU HA 1 23 PRO HD3 . . 3.230 2.321 2.278 2.336 . 0 0 "[ . 1 . 2]" 1
3 1 13 PHE HB2 1 14 PRO HD2 . . 3.580 2.121 1.962 2.281 . 0 0 "[ . 1 . 2]" 1
4 1 13 PHE HB3 1 14 PRO HD2 . . 4.420 3.696 3.587 3.801 . 0 0 "[ . 1 . 2]" 1
5 1 22 LEU HB2 1 23 PRO HD2 . . 4.180 3.640 3.605 3.828 . 0 0 "[ . 1 . 2]" 1
6 1 23 PRO HD2 1 26 PHE QD . . 5.120 4.966 4.861 5.072 . 0 0 "[ . 1 . 2]" 1
7 1 16 GLY HA3 1 38 ALA MB . . 3.760 2.274 1.951 2.619 . 0 0 "[ . 1 . 2]" 1
8 1 16 GLY HA2 1 38 ALA MB . . 4.260 2.801 2.186 3.275 . 0 0 "[ . 1 . 2]" 1
9 1 22 LEU MD1 1 33 ASP HB2 . . 3.440 2.800 2.317 3.278 . 0 0 "[ . 1 . 2]" 1
10 1 22 LEU MD1 1 33 ASP HB3 . . 3.930 3.700 3.374 3.956 0.026 19 0 "[ . 1 . 2]" 1
11 1 22 LEU HG 1 33 ASP HB2 . . 5.210 4.608 4.382 4.879 . 0 0 "[ . 1 . 2]" 1
12 1 22 LEU HG 1 33 ASP HB3 . . 5.500 4.623 4.498 4.710 . 0 0 "[ . 1 . 2]" 1
13 1 26 PHE HB3 1 33 ASP HB2 . . 4.930 4.634 4.475 4.869 . 0 0 "[ . 1 . 2]" 1
14 1 26 PHE HB2 1 33 ASP HB2 . . 3.850 3.397 3.125 3.801 . 0 0 "[ . 1 . 2]" 1
15 1 22 LEU HB3 1 23 PRO HD3 . . 4.040 3.477 3.429 3.696 . 0 0 "[ . 1 . 2]" 1
16 1 22 LEU HB3 1 26 PHE HB3 . . 4.480 2.608 2.471 2.786 . 0 0 "[ . 1 . 2]" 1
17 1 20 LYS QE 1 22 LEU HG . . 3.780 3.109 2.494 3.606 . 0 0 "[ . 1 . 2]" 1
18 1 20 LYS QE 1 22 LEU MD2 . . 3.700 3.298 2.850 3.701 0.001 9 0 "[ . 1 . 2]" 1
19 1 20 LYS QE 1 34 CYS HA . . 4.070 3.471 2.369 4.074 0.004 4 0 "[ . 1 . 2]" 1
20 1 15 CYS HB3 1 18 LEU HB2 . . 4.400 2.258 1.988 2.533 . 0 0 "[ . 1 . 2]" 1
21 1 15 CYS HB3 1 18 LEU MD1 . . 4.200 3.162 2.721 3.737 . 0 0 "[ . 1 . 2]" 1
22 1 22 LEU HB2 1 26 PHE HB3 . . 4.560 3.907 3.556 4.261 . 0 0 "[ . 1 . 2]" 1
23 1 22 LEU MD1 1 26 PHE HB3 . . 4.580 4.196 4.024 4.403 . 0 0 "[ . 1 . 2]" 1
24 1 22 LEU MD1 1 26 PHE HB2 . . 4.010 3.637 3.367 4.012 0.002 20 0 "[ . 1 . 2]" 1
25 1 22 LEU HB3 1 26 PHE HB2 . . 4.610 3.267 3.095 3.511 . 0 0 "[ . 1 . 2]" 1
26 1 15 CYS HA 1 34 CYS HB2 . . 4.480 4.285 3.784 4.536 0.056 17 0 "[ . 1 . 2]" 1
27 1 34 CYS HB2 1 38 ALA MB . . 4.190 3.910 3.550 4.191 0.001 11 0 "[ . 1 . 2]" 1
28 1 34 CYS HB3 1 38 ALA MB . . 4.410 3.834 3.487 4.144 . 0 0 "[ . 1 . 2]" 1
29 1 15 CYS HB2 1 18 LEU HB2 . . 4.400 2.978 2.493 4.160 . 0 0 "[ . 1 . 2]" 1
30 1 13 PHE HA 1 14 PRO HD2 . . 2.850 2.366 2.278 2.459 . 0 0 "[ . 1 . 2]" 1
31 1 15 CYS HA 1 38 ALA MB . . 3.320 3.293 3.060 3.395 0.075 20 0 "[ . 1 . 2]" 1
32 1 12 TYR HA 1 23 PRO HA . . 3.330 3.310 3.024 3.368 0.038 11 0 "[ . 1 . 2]" 1
33 1 12 TYR HA 1 24 ARG HB3 . . 4.540 4.317 4.163 4.532 . 0 0 "[ . 1 . 2]" 1
34 1 38 ALA HA 1 41 GLU HG2 . . 3.840 3.241 2.635 3.842 0.002 13 0 "[ . 1 . 2]" 1
35 1 38 ALA HA 1 41 GLU HG3 . . 3.840 3.524 2.586 3.834 . 0 0 "[ . 1 . 2]" 1
36 1 19 THR MG 1 20 LYS HA . . 4.380 3.681 3.556 3.759 . 0 0 "[ . 1 . 2]" 1
37 1 22 LEU HG 1 34 CYS HA . . 4.670 3.859 3.414 4.682 0.012 14 0 "[ . 1 . 2]" 1
38 1 20 LYS HG2 1 34 CYS HA . . 4.790 4.753 4.387 4.812 0.022 4 0 "[ . 1 . 2]" 1
39 1 22 LEU MD1 1 34 CYS HA . . 3.680 2.540 2.087 3.001 . 0 0 "[ . 1 . 2]" 1
40 1 5 THR HA 1 6 PRO HD2 . . 3.200 2.273 2.071 2.490 . 0 0 "[ . 1 . 2]" 1
41 1 5 THR HA 1 6 PRO HD3 . . 3.200 2.669 2.338 2.984 . 0 0 "[ . 1 . 2]" 1
42 1 18 LEU HA 1 19 THR MG . . 4.320 4.097 3.998 4.223 . 0 0 "[ . 1 . 2]" 1
43 1 22 LEU MD2 1 34 CYS HA . . 4.380 3.020 2.547 3.892 . 0 0 "[ . 1 . 2]" 1
44 1 22 LEU MD2 1 33 ASP HB2 . . 4.370 2.085 1.941 2.177 . 0 0 "[ . 1 . 2]" 1
45 1 22 LEU MD2 1 33 ASP HB3 . . 4.500 1.986 1.897 2.110 . 0 0 "[ . 1 . 2]" 1
46 1 22 LEU MD2 1 23 PRO HD3 . . 3.870 2.995 2.757 3.427 . 0 0 "[ . 1 . 2]" 1
47 1 22 LEU MD2 1 23 PRO HD2 . . 3.970 2.052 1.921 2.384 . 0 0 "[ . 1 . 2]" 1
48 1 15 CYS HB2 1 18 LEU MD1 . . 4.200 3.758 3.471 4.223 0.023 4 0 "[ . 1 . 2]" 1
49 1 18 LEU MD1 1 20 LYS QE . . 5.500 5.221 3.175 5.502 0.002 6 0 "[ . 1 . 2]" 1
50 1 22 LEU MD1 1 39 ASP HB3 . . 4.280 2.012 1.886 2.401 . 0 0 "[ . 1 . 2]" 1
51 1 22 LEU MD1 1 39 ASP HB2 . . 4.280 2.430 2.177 2.870 . 0 0 "[ . 1 . 2]" 1
52 1 23 PRO HB2 1 26 PHE QD . . 5.170 4.970 4.919 5.015 . 0 0 "[ . 1 . 2]" 1
53 1 22 LEU MD1 1 34 CYS HB2 . . 4.710 2.124 1.900 3.034 . 0 0 "[ . 1 . 2]" 1
54 1 5 THR MG 1 6 PRO HD2 . . 5.380 3.093 2.073 4.038 . 0 0 "[ . 1 . 2]" 1
55 1 5 THR MG 1 6 PRO HD3 . . 5.380 3.882 2.965 4.592 . 0 0 "[ . 1 . 2]" 1
56 1 13 PHE HZ 1 39 ASP HA . . 3.590 1.998 1.984 2.040 . 0 0 "[ . 1 . 2]" 1
57 1 20 LYS H 1 21 CYS HA . . 5.210 5.168 5.059 5.234 0.024 19 0 "[ . 1 . 2]" 1
58 1 22 LEU HB2 1 26 PHE QD . . 5.490 4.183 3.973 4.575 . 0 0 "[ . 1 . 2]" 1
59 1 13 PHE QE 1 22 LEU MD1 . . 5.100 2.164 1.981 2.317 . 0 0 "[ . 1 . 2]" 1
60 1 22 LEU HA 1 23 PRO HG2 . . 5.130 4.553 4.461 4.580 . 0 0 "[ . 1 . 2]" 1
61 1 22 LEU HA 1 23 PRO HG3 . . 5.490 4.503 4.435 4.524 . 0 0 "[ . 1 . 2]" 1
62 1 12 TYR HB3 1 23 PRO HA . . 4.560 4.306 4.067 4.363 . 0 0 "[ . 1 . 2]" 1
63 1 12 TYR QE 1 23 PRO HD3 . . 3.930 3.295 2.851 3.590 . 0 0 "[ . 1 . 2]" 1
64 1 26 PHE QD 1 33 ASP HB2 . . 4.450 4.232 3.685 4.476 0.026 4 0 "[ . 1 . 2]" 1
65 1 14 PRO HA 1 15 CYS H . . 2.790 2.194 2.169 2.213 . 0 0 "[ . 1 . 2]" 1
66 1 33 ASP HB2 1 34 CYS H . . 3.530 2.954 2.768 3.531 0.001 14 0 "[ . 1 . 2]" 1
67 1 28 CYS HA 1 29 ASP H . . 3.180 2.261 2.193 2.349 . 0 0 "[ . 1 . 2]" 1
68 1 32 ASP HA 1 33 ASP H . . 2.700 2.185 2.140 2.220 . 0 0 "[ . 1 . 2]" 1
69 1 15 CYS H 1 21 CYS HA . . 3.920 3.464 3.244 3.708 . 0 0 "[ . 1 . 2]" 1
70 1 33 ASP H 1 34 CYS H . . 2.870 1.965 1.891 2.092 . 0 0 "[ . 1 . 2]" 1
71 1 8 CYS HB2 1 9 GLN H . . 4.000 3.760 3.150 4.009 0.009 8 0 "[ . 1 . 2]" 1
72 1 4 ILE HA 1 5 THR H . . 2.680 2.272 2.146 2.610 . 0 0 "[ . 1 . 2]" 1
73 1 4 ILE HB 1 5 THR H . . 4.050 3.137 1.954 4.047 . 0 0 "[ . 1 . 2]" 1
74 1 4 ILE MG 1 5 THR H . . 4.060 3.482 2.147 3.901 . 0 0 "[ . 1 . 2]" 1
75 1 4 ILE MD 1 5 THR H . . 4.550 3.783 2.014 4.409 . 0 0 "[ . 1 . 2]" 1
76 1 6 PRO HA 1 7 SER H . . 2.720 2.318 2.150 2.617 . 0 0 "[ . 1 . 2]" 1
77 1 8 CYS HA 1 9 GLN H . . 2.950 2.386 2.171 2.545 . 0 0 "[ . 1 . 2]" 1
78 1 9 GLN HA 1 10 LYS H . . 2.570 2.509 2.195 2.596 0.026 13 0 "[ . 1 . 2]" 1
79 1 23 PRO HB2 1 24 ARG H . . 3.890 2.531 2.407 2.625 . 0 0 "[ . 1 . 2]" 1
80 1 10 LYS HA 1 11 GLY H . . 3.160 2.625 2.164 3.036 . 0 0 "[ . 1 . 2]" 1
81 1 11 GLY H 1 12 TYR H . . 3.410 2.933 2.614 3.475 0.065 18 0 "[ . 1 . 2]" 1
82 1 13 PHE H 1 22 LEU H . . 3.440 2.768 2.531 2.951 . 0 0 "[ . 1 . 2]" 1
83 1 12 TYR HA 1 13 PHE H . . 3.030 2.360 2.350 2.407 . 0 0 "[ . 1 . 2]" 1
84 1 12 TYR HB2 1 13 PHE H . . 3.840 3.838 3.706 3.856 0.016 10 0 "[ . 1 . 2]" 1
85 1 12 TYR HB3 1 13 PHE H . . 3.290 2.541 2.417 2.563 . 0 0 "[ . 1 . 2]" 1
86 1 15 CYS H 1 22 LEU H . . 4.580 4.617 4.594 4.643 0.063 12 0 "[ . 1 . 2]" 1
87 1 15 CYS H 1 20 LYS H . . 4.220 3.340 3.190 3.536 . 0 0 "[ . 1 . 2]" 1
88 1 15 CYS H 1 18 LEU HB2 . . 5.100 4.295 4.021 4.567 . 0 0 "[ . 1 . 2]" 1
89 1 15 CYS H 1 38 ALA MB . . 5.500 5.493 5.298 5.533 0.033 15 0 "[ . 1 . 2]" 1
90 1 15 CYS H 1 20 LYS HB3 . . 4.330 3.818 3.509 4.241 . 0 0 "[ . 1 . 2]" 1
91 1 15 CYS H 1 18 LEU MD1 . . 5.500 5.374 5.153 5.530 0.030 13 0 "[ . 1 . 2]" 1
92 1 15 CYS H 1 20 LYS HG2 . . 4.800 4.575 3.879 4.803 0.003 15 0 "[ . 1 . 2]" 1
93 1 18 LEU MD2 1 19 THR H . . 3.840 2.475 2.302 2.600 . 0 0 "[ . 1 . 2]" 1
94 1 20 LYS HB3 1 21 CYS H . . 4.160 3.965 3.694 4.180 0.020 4 0 "[ . 1 . 2]" 1
95 1 16 GLY H 1 17 ASN H . . 4.670 3.840 3.043 4.323 . 0 0 "[ . 1 . 2]" 1
96 1 16 GLY H 1 38 ALA MB . . 3.500 2.631 1.846 3.258 . 0 0 "[ . 1 . 2]" 1
97 1 38 ALA MB 1 39 ASP H . . 3.350 2.474 2.189 2.720 . 0 0 "[ . 1 . 2]" 1
98 1 16 GLY HA3 1 17 ASN H . . 3.030 2.329 2.176 2.566 . 0 0 "[ . 1 . 2]" 1
99 1 17 ASN H 1 18 LEU H . . 3.360 1.973 1.877 2.163 . 0 0 "[ . 1 . 2]" 1
100 1 16 GLY HA3 1 18 LEU H . . 4.290 3.929 3.705 4.302 0.012 20 0 "[ . 1 . 2]" 1
101 1 17 ASN HB3 1 18 LEU H . . 3.930 3.580 2.937 3.943 0.013 16 0 "[ . 1 . 2]" 1
102 1 17 ASN HB2 1 18 LEU H . . 4.100 3.522 2.801 4.111 0.011 16 0 "[ . 1 . 2]" 1
103 1 18 LEU HB3 1 19 THR H . . 3.340 2.113 2.081 2.277 . 0 0 "[ . 1 . 2]" 1
104 1 18 LEU HB2 1 19 THR H . . 3.970 3.606 3.579 3.729 . 0 0 "[ . 1 . 2]" 1
105 1 18 LEU HA 1 19 THR H . . 2.840 2.567 2.492 2.580 . 0 0 "[ . 1 . 2]" 1
106 1 31 LYS HA 1 32 ASP H . . 3.080 2.585 2.240 2.721 . 0 0 "[ . 1 . 2]" 1
107 1 18 LEU H 1 19 THR H . . 4.870 4.560 4.504 4.621 . 0 0 "[ . 1 . 2]" 1
108 1 19 THR H 1 20 LYS H . . 3.370 2.549 2.443 2.712 . 0 0 "[ . 1 . 2]" 1
109 1 20 LYS H 1 21 CYS H . . 4.650 4.555 4.529 4.580 . 0 0 "[ . 1 . 2]" 1
110 1 19 THR HA 1 20 LYS H . . 3.150 3.035 3.004 3.061 . 0 0 "[ . 1 . 2]" 1
111 1 18 LEU HB2 1 20 LYS H . . 3.250 3.266 3.230 3.319 0.069 20 0 "[ . 1 . 2]" 1
112 1 18 LEU HB3 1 20 LYS H . . 3.530 2.301 2.239 2.393 . 0 0 "[ . 1 . 2]" 1
113 1 18 LEU MD1 1 20 LYS H . . 4.490 3.978 3.851 4.178 . 0 0 "[ . 1 . 2]" 1
114 1 20 LYS HA 1 21 CYS H . . 2.580 2.259 2.171 2.331 . 0 0 "[ . 1 . 2]" 1
115 1 20 LYS HB2 1 21 CYS H . . 4.120 3.935 3.821 4.118 . 0 0 "[ . 1 . 2]" 1
116 1 20 LYS HG3 1 21 CYS H . . 3.710 2.382 2.100 2.913 . 0 0 "[ . 1 . 2]" 1
117 1 20 LYS HG2 1 21 CYS H . . 3.800 2.820 2.523 3.435 . 0 0 "[ . 1 . 2]" 1
118 1 13 PHE QD 1 22 LEU H . . 4.510 3.214 3.087 3.298 . 0 0 "[ . 1 . 2]" 1
119 1 21 CYS HA 1 22 LEU H . . 2.820 2.154 2.143 2.172 . 0 0 "[ . 1 . 2]" 1
120 1 14 PRO HA 1 22 LEU H . . 4.260 4.169 3.944 4.283 0.023 16 0 "[ . 1 . 2]" 1
121 1 22 LEU H 1 23 PRO HD2 . . 4.860 4.784 4.771 4.825 . 0 0 "[ . 1 . 2]" 1
122 1 21 CYS HB2 1 22 LEU H . . 4.410 4.422 4.334 4.458 0.048 17 0 "[ . 1 . 2]" 1
123 1 26 PHE HB3 1 27 HIS H . . 4.120 3.851 3.806 3.915 . 0 0 "[ . 1 . 2]" 1
124 1 21 CYS HB3 1 22 LEU H . . 4.410 3.455 3.253 3.637 . 0 0 "[ . 1 . 2]" 1
125 1 12 TYR HB3 1 22 LEU H . . 4.100 3.837 3.299 4.092 . 0 0 "[ . 1 . 2]" 1
126 1 24 ARG H 1 25 ALA H . . 3.460 2.461 2.457 2.466 . 0 0 "[ . 1 . 2]" 1
127 1 12 TYR HA 1 24 ARG H . . 4.290 4.066 3.867 4.244 . 0 0 "[ . 1 . 2]" 1
128 1 23 PRO HA 1 24 ARG H . . 2.760 2.434 2.396 2.486 . 0 0 "[ . 1 . 2]" 1
129 1 23 PRO HA 1 25 ALA H . . 4.390 4.150 4.053 4.209 . 0 0 "[ . 1 . 2]" 1
130 1 24 ARG HB3 1 25 ALA H . . 4.630 4.042 3.955 4.145 . 0 0 "[ . 1 . 2]" 1
131 1 24 ARG HB2 1 25 ALA H . . 4.840 4.052 3.951 4.153 . 0 0 "[ . 1 . 2]" 1
132 1 24 ARG QG 1 25 ALA H . . 4.190 2.239 2.078 2.353 . 0 0 "[ . 1 . 2]" 1
133 1 23 PRO HB2 1 25 ALA H . . 3.700 2.282 2.221 2.354 . 0 0 "[ . 1 . 2]" 1
134 1 25 ALA H 1 26 PHE H . . 3.020 2.581 2.523 2.609 . 0 0 "[ . 1 . 2]" 1
135 1 24 ARG HA 1 26 PHE H . . 4.030 3.539 3.498 3.573 . 0 0 "[ . 1 . 2]" 1
136 1 23 PRO HG2 1 26 PHE H . . 4.050 2.948 2.872 3.038 . 0 0 "[ . 1 . 2]" 1
137 1 23 PRO HG3 1 26 PHE H . . 5.320 4.659 4.572 4.759 . 0 0 "[ . 1 . 2]" 1
138 1 24 ARG QG 1 26 PHE H . . 5.500 4.469 4.346 4.563 . 0 0 "[ . 1 . 2]" 1
139 1 25 ALA MB 1 26 PHE H . . 3.460 3.116 3.077 3.144 . 0 0 "[ . 1 . 2]" 1
140 1 26 PHE H 1 27 HIS H . . 3.130 2.728 2.683 2.757 . 0 0 "[ . 1 . 2]" 1
141 1 24 ARG HA 1 27 HIS H . . 4.560 4.222 4.144 4.263 . 0 0 "[ . 1 . 2]" 1
142 1 25 ALA HA 1 27 HIS H . . 4.160 3.453 3.411 3.500 . 0 0 "[ . 1 . 2]" 1
143 1 28 CYS H 1 29 ASP H . . 3.720 3.420 3.271 3.531 . 0 0 "[ . 1 . 2]" 1
144 1 27 HIS HA 1 28 CYS H . . 3.280 2.182 2.161 2.194 . 0 0 "[ . 1 . 2]" 1
145 1 27 HIS HB3 1 28 CYS H . . 4.440 4.505 4.485 4.515 0.075 19 0 "[ . 1 . 2]" 1
146 1 27 HIS HB2 1 28 CYS H . . 4.490 4.404 4.351 4.430 . 0 0 "[ . 1 . 2]" 1
147 1 29 ASP H 1 31 LYS H . . 4.070 3.960 3.480 4.081 0.011 5 0 "[ . 1 . 2]" 1
148 1 29 ASP H 1 30 GLY HA2 . . 5.040 4.347 4.167 4.568 . 0 0 "[ . 1 . 2]" 1
149 1 29 ASP H 1 30 GLY HA3 . . 5.040 4.757 4.616 4.929 . 0 0 "[ . 1 . 2]" 1
150 1 28 CYS HA 1 30 GLY H . . 3.890 3.754 3.527 3.894 0.004 3 0 "[ . 1 . 2]" 1
151 1 36 ASN H 1 37 GLY H . . 2.820 2.161 1.898 2.537 . 0 0 "[ . 1 . 2]" 1
152 1 30 GLY H 1 31 LYS H . . 3.200 2.286 1.934 2.595 . 0 0 "[ . 1 . 2]" 1
153 1 31 LYS H 1 32 ASP H . . 4.620 4.364 4.186 4.418 . 0 0 "[ . 1 . 2]" 1
154 1 36 ASN H 1 37 GLY HA2 . . 4.690 4.480 4.194 4.639 . 0 0 "[ . 1 . 2]" 1
155 1 31 LYS HB2 1 32 ASP H . . 3.970 2.435 1.947 3.145 . 0 0 "[ . 1 . 2]" 1
156 1 31 LYS HB3 1 32 ASP H . . 3.970 3.070 2.023 3.868 . 0 0 "[ . 1 . 2]" 1
157 1 22 LEU MD1 1 33 ASP H . . 4.300 4.224 4.037 4.337 0.037 14 0 "[ . 1 . 2]" 1
158 1 33 ASP H 1 34 CYS HB2 . . 4.810 4.212 3.907 4.519 . 0 0 "[ . 1 . 2]" 1
159 1 33 ASP H 1 34 CYS HB3 . . 5.320 4.389 4.061 4.622 . 0 0 "[ . 1 . 2]" 1
160 1 34 CYS H 1 35 GLY H . . 3.200 2.627 2.296 2.836 . 0 0 "[ . 1 . 2]" 1
161 1 32 ASP HA 1 34 CYS H . . 3.890 3.767 3.531 3.896 0.006 7 0 "[ . 1 . 2]" 1
162 1 40 GLU HA 1 41 GLU H . . 3.540 3.491 3.453 3.524 . 0 0 "[ . 1 . 2]" 1
163 1 22 LEU MD2 1 34 CYS H . . 4.730 3.555 2.828 4.186 . 0 0 "[ . 1 . 2]" 1
164 1 22 LEU MD1 1 34 CYS H . . 3.990 3.240 2.985 3.841 . 0 0 "[ . 1 . 2]" 1
165 1 32 ASP HA 1 35 GLY H . . 4.930 4.777 4.201 4.940 0.010 4 0 "[ . 1 . 2]" 1
166 1 34 CYS HB3 1 35 GLY H . . 3.990 2.201 1.973 3.035 . 0 0 "[ . 1 . 2]" 1
167 1 35 GLY H 1 36 ASN H . . 3.260 2.383 2.124 2.725 . 0 0 "[ . 1 . 2]" 1
168 1 34 CYS H 1 36 ASN H . . 4.800 4.574 4.069 4.808 0.008 17 0 "[ . 1 . 2]" 1
169 1 34 CYS HB3 1 36 ASN H . . 2.990 2.545 2.298 2.995 0.005 3 0 "[ . 1 . 2]" 1
170 1 18 LEU MD1 1 36 ASN H . . 4.360 4.252 3.752 4.370 0.010 18 0 "[ . 1 . 2]" 1
171 1 36 ASN HD21 1 38 ALA MB . . 4.360 3.290 2.341 4.342 . 0 0 "[ . 1 . 2]" 1
172 1 18 LEU HG 1 36 ASN HD21 . . 4.480 3.762 3.161 4.482 0.002 14 0 "[ . 1 . 2]" 1
173 1 17 ASN HB2 1 36 ASN HD22 . . 5.500 4.793 2.938 5.502 0.002 19 0 "[ . 1 . 2]" 1
174 1 17 ASN HB2 1 36 ASN HD21 . . 5.500 4.835 3.922 5.500 0.000 17 0 "[ . 1 . 2]" 1
175 1 18 LEU HG 1 36 ASN HD22 . . 4.480 4.223 3.115 4.484 0.004 5 0 "[ . 1 . 2]" 1
176 1 36 ASN HD22 1 38 ALA MB . . 4.360 3.133 1.913 4.374 0.014 13 0 "[ . 1 . 2]" 1
177 1 34 CYS HB3 1 37 GLY H . . 4.690 2.846 2.229 3.854 . 0 0 "[ . 1 . 2]" 1
178 1 37 GLY H 1 38 ALA MB . . 4.560 3.800 3.563 4.329 . 0 0 "[ . 1 . 2]" 1
179 1 37 GLY H 1 38 ALA H . . 3.480 2.191 1.989 2.757 . 0 0 "[ . 1 . 2]" 1
180 1 36 ASN H 1 38 ALA H . . 3.860 3.719 3.197 3.866 0.006 7 0 "[ . 1 . 2]" 1
181 1 34 CYS HB3 1 38 ALA H . . 3.230 2.998 2.360 3.241 0.011 19 0 "[ . 1 . 2]" 1
182 1 39 ASP H 1 40 GLU HG2 . . 4.530 4.426 3.976 4.535 0.005 5 0 "[ . 1 . 2]" 1
183 1 34 CYS HB3 1 39 ASP H . . 3.490 2.994 2.603 3.357 . 0 0 "[ . 1 . 2]" 1
184 1 37 GLY HA2 1 39 ASP H . . 4.590 4.388 3.980 4.597 0.007 19 0 "[ . 1 . 2]" 1
185 1 39 ASP H 1 41 GLU H . . 4.480 4.313 4.078 4.495 0.015 20 0 "[ . 1 . 2]" 1
186 1 38 ALA H 1 39 ASP H . . 3.460 2.162 1.893 2.612 . 0 0 "[ . 1 . 2]" 1
187 1 39 ASP H 1 40 GLU H . . 3.120 2.574 2.331 2.714 . 0 0 "[ . 1 . 2]" 1
188 1 40 GLU H 1 41 GLU H . . 2.850 2.705 2.510 2.796 . 0 0 "[ . 1 . 2]" 1
189 1 38 ALA HA 1 40 GLU H . . 4.260 4.067 3.878 4.233 . 0 0 "[ . 1 . 2]" 1
190 1 41 GLU HA 1 42 ASN H . . 2.740 2.679 2.589 2.728 . 0 0 "[ . 1 . 2]" 1
191 1 37 GLY HA2 1 40 GLU H . . 4.370 3.673 3.401 3.935 . 0 0 "[ . 1 . 2]" 1
192 1 41 GLU H 1 42 ASN H . . 4.740 4.501 4.452 4.578 . 0 0 "[ . 1 . 2]" 1
193 1 38 ALA HA 1 41 GLU H . . 3.850 3.860 3.784 3.901 0.051 20 0 "[ . 1 . 2]" 1
194 1 38 ALA MB 1 41 GLU H . . 4.800 4.720 4.593 4.830 0.030 17 0 "[ . 1 . 2]" 1
195 1 42 ASN HB3 1 43 CYS H . . 4.750 4.341 3.999 4.561 . 0 0 "[ . 1 . 2]" 1
196 1 42 ASN HB2 1 43 CYS H . . 4.750 4.025 3.853 4.309 . 0 0 "[ . 1 . 2]" 1
197 1 41 GLU HA 1 43 CYS H . . 4.450 3.046 2.995 3.113 . 0 0 "[ . 1 . 2]" 1
198 1 42 ASN HA 1 43 CYS H . . 3.140 3.057 3.012 3.100 . 0 0 "[ . 1 . 2]" 1
199 1 42 ASN H 1 43 CYS H . . 3.170 2.612 2.604 2.619 . 0 0 "[ . 1 . 2]" 1
200 1 42 ASN H 1 44 GLY H . . 4.730 3.725 3.654 3.817 . 0 0 "[ . 1 . 2]" 1
201 1 43 CYS HB3 1 44 GLY H . . 4.570 4.139 4.041 4.241 . 0 0 "[ . 1 . 2]" 1
202 1 42 ASN HA 1 44 GLY H . . 4.020 3.979 3.924 4.033 0.013 15 0 "[ . 1 . 2]" 1
203 1 14 PRO HB2 1 15 CYS H . . 4.380 3.266 3.186 3.400 . 0 0 "[ . 1 . 2]" 1
204 1 14 PRO HB3 1 15 CYS H . . 4.380 3.826 3.777 3.912 . 0 0 "[ . 1 . 2]" 1
205 1 10 LYS H 1 11 GLY H . . 4.510 4.030 2.605 4.621 0.111 10 0 "[ . 1 . 2]" 1
206 1 13 PHE H 1 22 LEU HA . . 4.750 4.807 4.748 4.833 0.083 14 0 "[ . 1 . 2]" 1
207 1 15 CYS HB2 1 16 GLY H . . 4.500 4.310 3.635 4.649 0.149 11 0 "[ . 1 . 2]" 1
208 1 15 CYS HB3 1 16 GLY H . . 4.500 3.656 2.125 4.530 0.030 17 0 "[ . 1 . 2]" 1
209 1 18 LEU HA 1 20 LYS H . . 4.520 4.201 4.097 4.228 . 0 0 "[ . 1 . 2]" 1
210 1 22 LEU HB3 1 26 PHE H . . 4.720 4.543 4.419 4.710 . 0 0 "[ . 1 . 2]" 1
211 1 24 ARG HB3 1 26 PHE H . . 5.500 5.417 5.382 5.462 . 0 0 "[ . 1 . 2]" 1
212 1 24 ARG HB2 1 26 PHE H . . 5.500 5.138 5.042 5.227 . 0 0 "[ . 1 . 2]" 1
213 1 26 PHE H 1 27 HIS HB3 . . 4.800 4.869 4.852 4.876 0.076 19 0 "[ . 1 . 2]" 1
214 1 23 PRO HD2 1 26 PHE H . . 4.840 4.417 4.311 4.507 . 0 0 "[ . 1 . 2]" 1
215 1 24 ARG HD3 1 27 HIS H . . 5.170 4.979 4.822 5.152 . 0 0 "[ . 1 . 2]" 1
216 1 28 CYS HB3 1 30 GLY H . . 5.330 5.180 4.896 5.331 0.001 6 0 "[ . 1 . 2]" 1
217 1 35 GLY HA2 1 37 GLY H . . 4.860 4.370 3.789 4.863 0.003 4 0 "[ . 1 . 2]" 1
218 1 35 GLY HA3 1 37 GLY H . . 4.860 4.764 4.448 4.866 0.006 4 0 "[ . 1 . 2]" 1
219 1 38 ALA H 1 40 GLU HG2 . . 4.840 4.456 4.104 4.842 0.002 17 0 "[ . 1 . 2]" 1
220 1 34 CYS HA 1 39 ASP H . . 5.480 5.253 4.417 5.500 0.020 15 0 "[ . 1 . 2]" 1
221 1 39 ASP H 1 40 GLU HB2 . . 5.010 4.669 4.372 4.850 . 0 0 "[ . 1 . 2]" 1
222 1 41 GLU HB3 1 43 CYS H . . 5.430 4.192 4.084 4.334 . 0 0 "[ . 1 . 2]" 1
223 1 41 GLU HB2 1 43 CYS H . . 5.500 4.893 4.769 5.060 . 0 0 "[ . 1 . 2]" 1
224 1 8 CYS HB3 1 9 GLN H . . 4.000 3.086 2.130 4.026 0.026 6 0 "[ . 1 . 2]" 1
225 1 3 MET H 1 4 ILE HA . . 5.090 4.841 4.549 5.048 . 0 0 "[ . 1 . 2]" 1
226 1 17 ASN H 1 38 ALA MB . . 4.840 3.866 3.293 4.250 . 0 0 "[ . 1 . 2]" 1
227 1 22 LEU MD2 1 26 PHE H . . 4.920 4.926 4.880 4.956 0.036 17 0 "[ . 1 . 2]" 1
228 1 26 PHE HB2 1 33 ASP H . . 5.500 5.483 5.271 5.514 0.014 4 0 "[ . 1 . 2]" 1
229 1 32 ASP H 1 33 ASP H . . 4.760 4.575 4.420 4.621 . 0 0 "[ . 1 . 2]" 1
230 1 13 PHE HZ 1 39 ASP H . . 4.880 3.582 3.357 3.908 . 0 0 "[ . 1 . 2]" 1
231 1 34 CYS HB3 1 40 GLU H . . 5.170 4.571 4.032 5.183 0.013 19 0 "[ . 1 . 2]" 1
232 1 38 ALA MB 1 40 GLU H . . 4.380 4.257 4.089 4.387 0.007 16 0 "[ . 1 . 2]" 1
233 1 7 SER HA 1 8 CYS H . . 3.080 2.861 2.654 2.981 . 0 0 "[ . 1 . 2]" 1
234 1 8 CYS H 1 9 GLN H . . 4.600 4.411 4.370 4.493 . 0 0 "[ . 1 . 2]" 1
235 1 6 PRO HB3 1 8 CYS H . . 4.960 4.361 4.031 4.765 . 0 0 "[ . 1 . 2]" 1
236 1 6 PRO HB2 1 8 CYS H . . 4.960 2.909 2.308 3.852 . 0 0 "[ . 1 . 2]" 1
237 1 17 ASN H 1 18 LEU HG . . 5.310 4.271 3.928 4.551 . 0 0 "[ . 1 . 2]" 1
238 1 40 GLU HB3 1 41 GLU H . . 4.790 3.686 3.537 3.926 . 0 0 "[ . 1 . 2]" 1
239 1 22 LEU HB3 1 26 PHE QD . . 4.080 3.945 3.843 4.076 . 0 0 "[ . 1 . 2]" 1
240 1 19 THR MG 1 20 LYS H . . 3.610 3.356 3.206 3.476 . 0 0 "[ . 1 . 2]" 1
241 1 22 LEU MD2 1 26 PHE QD . . 3.930 3.962 3.936 3.975 0.045 4 0 "[ . 1 . 2]" 1
242 1 22 LEU HB3 1 23 PRO HD2 . . 3.230 2.040 1.981 2.299 . 0 0 "[ . 1 . 2]" 1
243 1 12 TYR QD 1 23 PRO HA . . 3.210 3.103 2.943 3.135 . 0 0 "[ . 1 . 2]" 1
244 1 12 TYR QE 1 23 PRO HB3 . . 4.470 3.147 2.785 3.294 . 0 0 "[ . 1 . 2]" 1
245 1 40 GLU HB2 1 41 GLU H . . 3.630 2.910 2.765 3.080 . 0 0 "[ . 1 . 2]" 1
246 1 13 PHE QE 1 39 ASP HA . . 3.410 3.248 3.157 3.325 . 0 0 "[ . 1 . 2]" 1
247 1 24 ARG HA 1 26 PHE QD . . 2.880 2.508 2.427 2.604 . 0 0 "[ . 1 . 2]" 1
248 1 13 PHE QD 1 14 PRO HD2 . . 3.240 2.912 2.672 3.240 0.000 15 0 "[ . 1 . 2]" 1
249 1 13 PHE QE 1 39 ASP HB2 . . 3.300 2.887 2.446 3.081 . 0 0 "[ . 1 . 2]" 1
250 1 13 PHE QE 1 39 ASP HB3 . . 3.300 3.303 3.155 3.355 0.055 15 0 "[ . 1 . 2]" 1
251 1 13 PHE QD 1 22 LEU HB2 . . 4.030 2.690 2.572 2.803 . 0 0 "[ . 1 . 2]" 1
252 1 13 PHE QD 1 22 LEU MD1 . . 3.680 3.760 3.714 3.791 0.111 11 0 "[ . 1 . 2]" 1
253 1 22 LEU MD1 1 26 PHE QD . . 3.890 3.397 3.080 3.746 . 0 0 "[ . 1 . 2]" 1
254 1 5 THR HA 1 6 PRO QD . . 2.780 2.094 2.029 2.144 . 0 0 "[ . 1 . 2]" 1
255 1 5 THR MG 1 6 PRO QD . . 4.650 2.968 2.043 3.749 . 0 0 "[ . 1 . 2]" 1
256 1 6 PRO QB 1 7 SER H . . 3.820 2.852 2.088 3.673 . 0 0 "[ . 1 . 2]" 1
257 1 6 PRO QB 1 8 CYS H . . 4.360 2.859 2.295 3.697 . 0 0 "[ . 1 . 2]" 1
258 1 7 SER QB 1 8 CYS H . . 3.970 3.841 3.742 3.969 . 0 0 "[ . 1 . 2]" 1
259 1 8 CYS QB 1 9 GLN H . . 3.140 2.834 2.112 3.074 . 0 0 "[ . 1 . 2]" 1
260 1 9 GLN H 1 10 LYS QB . . 5.320 4.411 4.098 5.313 . 0 0 "[ . 1 . 2]" 1
261 1 9 GLN QB 1 10 LYS H . . 2.970 2.219 2.018 2.974 0.004 6 0 "[ . 1 . 2]" 1
262 1 9 GLN QG 1 10 LYS H . . 4.330 3.679 2.326 4.236 . 0 0 "[ . 1 . 2]" 1
263 1 10 LYS QE 1 12 TYR H . . 4.760 4.409 3.749 4.761 0.001 9 0 "[ . 1 . 2]" 1
264 1 12 TYR HB2 1 21 CYS QB . . 3.890 3.736 3.379 3.905 0.015 9 0 "[ . 1 . 2]" 1
265 1 12 TYR QD 1 21 CYS QB . . 3.520 2.408 2.331 2.555 . 0 0 "[ . 1 . 2]" 1
266 1 13 PHE H 1 21 CYS QB . . 4.240 3.881 3.384 4.245 0.005 17 0 "[ . 1 . 2]" 1
267 1 13 PHE HA 1 14 PRO QG . . 4.410 3.981 3.927 4.038 . 0 0 "[ . 1 . 2]" 1
268 1 13 PHE QE 1 39 ASP QB . . 2.770 2.708 2.381 2.805 0.035 4 0 "[ . 1 . 2]" 1
269 1 13 PHE HZ 1 39 ASP QB . . 4.410 2.178 2.063 2.272 . 0 0 "[ . 1 . 2]" 1
270 1 14 PRO QB 1 15 CYS H . . 3.720 3.092 3.027 3.203 . 0 0 "[ . 1 . 2]" 1
271 1 15 CYS QB 1 18 LEU HB2 . . 3.530 2.170 1.953 2.509 . 0 0 "[ . 1 . 2]" 1
272 1 15 CYS QB 1 18 LEU HB3 . . 5.270 3.049 2.908 3.267 . 0 0 "[ . 1 . 2]" 1
273 1 15 CYS QB 1 18 LEU MD1 . . 3.680 2.982 2.640 3.363 . 0 0 "[ . 1 . 2]" 1
274 1 15 CYS QB 1 20 LYS H . . 3.850 2.749 2.578 3.040 . 0 0 "[ . 1 . 2]" 1
275 1 15 CYS QB 1 20 LYS HB3 . . 4.040 2.382 1.978 3.040 . 0 0 "[ . 1 . 2]" 1
276 1 15 CYS QB 1 20 LYS QD . . 4.330 3.952 3.456 4.341 0.011 5 0 "[ . 1 . 2]" 1
277 1 15 CYS QB 1 34 CYS HB2 . . 4.740 4.459 4.238 4.755 0.015 14 0 "[ . 1 . 2]" 1
278 1 15 CYS QB 1 36 ASN QD . . 4.700 3.429 2.257 4.196 . 0 0 "[ . 1 . 2]" 1
279 1 15 CYS QB 1 38 ALA MB . . 4.260 3.881 3.569 4.319 0.059 17 0 "[ . 1 . 2]" 1
280 1 16 GLY HA3 1 36 ASN QD . . 4.480 3.323 2.269 4.486 0.006 19 0 "[ . 1 . 2]" 1
281 1 17 ASN H 1 36 ASN QD . . 4.530 3.133 2.108 3.851 . 0 0 "[ . 1 . 2]" 1
282 1 18 LEU H 1 36 ASN QD . . 4.320 3.539 2.809 4.226 . 0 0 "[ . 1 . 2]" 1
283 1 18 LEU HB2 1 36 ASN QD . . 4.770 3.578 2.390 4.417 . 0 0 "[ . 1 . 2]" 1
284 1 18 LEU HG 1 36 ASN QD . . 3.860 3.431 3.032 3.863 0.003 5 0 "[ . 1 . 2]" 1
285 1 18 LEU MD1 1 36 ASN QB . . 3.870 2.945 1.957 3.896 0.026 13 0 "[ . 1 . 2]" 1
286 1 18 LEU MD1 1 36 ASN QD . . 4.260 2.910 1.831 4.066 . 0 0 "[ . 1 . 2]" 1
287 1 20 LYS QD 1 22 LEU MD1 . . 4.410 4.119 3.628 4.414 0.004 12 0 "[ . 1 . 2]" 1
288 1 20 LYS QD 1 34 CYS HA . . 3.920 3.606 2.746 3.976 0.056 17 0 "[ . 1 . 2]" 1
289 1 21 CYS QB 1 22 LEU H . . 3.570 3.338 3.165 3.481 . 0 0 "[ . 1 . 2]" 1
290 1 22 LEU MD1 1 39 ASP QB . . 3.600 1.912 1.838 2.286 . 0 0 "[ . 1 . 2]" 1
291 1 26 PHE HA 1 29 ASP QB . . 4.260 3.299 2.871 4.144 . 0 0 "[ . 1 . 2]" 1
292 1 26 PHE QD 1 39 ASP QB . . 3.890 1.975 1.949 1.988 . 0 0 "[ . 1 . 2]" 1
293 1 29 ASP H 1 30 GLY QA . . 4.300 4.026 3.884 4.209 . 0 0 "[ . 1 . 2]" 1
294 1 29 ASP QB 1 30 GLY H . . 4.450 3.184 2.494 3.517 . 0 0 "[ . 1 . 2]" 1
295 1 31 LYS QB 1 32 ASP H . . 3.340 2.113 1.935 2.811 . 0 0 "[ . 1 . 2]" 1
296 1 31 LYS QE 1 32 ASP H . . 4.700 4.049 2.935 4.688 . 0 0 "[ . 1 . 2]" 1
297 1 32 ASP QB 1 33 ASP H . . 4.080 3.088 2.874 3.609 . 0 0 "[ . 1 . 2]" 1
298 1 32 ASP QB 1 34 CYS H . . 5.340 3.523 2.968 4.477 . 0 0 "[ . 1 . 2]" 1
299 1 32 ASP QB 1 37 GLY H . . 5.100 4.480 3.082 5.100 . 0 0 "[ . 1 . 2]" 1
300 1 33 ASP H 1 39 ASP QB . . 5.080 3.983 3.802 4.470 . 0 0 "[ . 1 . 2]" 1
301 1 34 CYS H 1 35 GLY QA . . 5.100 4.307 4.091 4.541 . 0 0 "[ . 1 . 2]" 1
302 1 34 CYS H 1 39 ASP QB . . 4.890 3.419 3.225 3.772 . 0 0 "[ . 1 . 2]" 1
303 1 36 ASN QD 1 38 ALA H . . 4.310 4.080 3.532 4.319 0.009 5 0 "[ . 1 . 2]" 1
304 1 36 ASN QD 1 38 ALA MB . . 3.620 2.585 1.902 3.160 . 0 0 "[ . 1 . 2]" 1
305 1 40 GLU H 1 41 GLU QG . . 4.610 3.969 3.736 4.139 . 0 0 "[ . 1 . 2]" 1
306 1 41 GLU HB3 1 42 ASN QB . . 4.800 4.396 3.800 4.779 . 0 0 "[ . 1 . 2]" 1
307 1 41 GLU HB3 1 42 ASN QD . . 4.620 3.967 3.595 4.570 . 0 0 "[ . 1 . 2]" 1
308 1 41 GLU QG 1 42 ASN H . . 4.390 4.052 3.994 4.141 . 0 0 "[ . 1 . 2]" 1
309 1 42 ASN QB 1 43 CYS H . . 4.140 3.683 3.647 3.734 . 0 0 "[ . 1 . 2]" 1
310 1 42 ASN QB 1 44 GLY H . . 5.340 5.134 5.115 5.174 . 0 0 "[ . 1 . 2]" 1
311 1 18 LEU HA 1 18 LEU MD2 . . 3.180 2.077 1.958 2.321 . 0 0 "[ . 1 . 2]" 1
312 1 18 LEU HB3 1 18 LEU MD2 . . 3.450 2.295 2.149 2.367 . 0 0 "[ . 1 . 2]" 1
313 1 22 LEU HA 1 22 LEU MD2 . . 3.310 2.679 2.487 2.973 . 0 0 "[ . 1 . 2]" 1
314 1 18 LEU HB2 1 18 LEU MD1 . . 3.250 2.239 2.058 2.390 . 0 0 "[ . 1 . 2]" 1
315 1 18 LEU HB3 1 18 LEU MD1 . . 3.280 2.408 2.295 2.568 . 0 0 "[ . 1 . 2]" 1
316 1 22 LEU HB3 1 22 LEU MD1 . . 3.490 2.782 2.702 2.881 . 0 0 "[ . 1 . 2]" 1
317 1 18 LEU H 1 18 LEU HB2 . . 3.120 2.186 2.166 2.217 . 0 0 "[ . 1 . 2]" 1
318 1 18 LEU H 1 18 LEU HG . . 3.250 3.011 2.868 3.272 0.022 5 0 "[ . 1 . 2]" 1
319 1 18 LEU H 1 18 LEU HB3 . . 3.710 3.490 3.482 3.511 . 0 0 "[ . 1 . 2]" 1
320 1 18 LEU H 1 18 LEU MD2 . . 4.010 3.949 3.806 4.057 0.047 3 0 "[ . 1 . 2]" 1
321 1 18 LEU H 1 18 LEU MD1 . . 4.320 3.775 3.497 3.995 . 0 0 "[ . 1 . 2]" 1
322 1 22 LEU H 1 22 LEU HG . . 3.690 3.341 3.217 3.411 . 0 0 "[ . 1 . 2]" 1
323 1 22 LEU H 1 22 LEU HB3 . . 3.720 3.566 3.544 3.611 . 0 0 "[ . 1 . 2]" 1
324 1 22 LEU H 1 22 LEU HB2 . . 3.180 2.307 2.281 2.364 . 0 0 "[ . 1 . 2]" 1
325 1 22 LEU H 1 22 LEU MD1 . . 4.270 3.282 2.995 3.564 . 0 0 "[ . 1 . 2]" 1
326 1 20 LYS HA 1 20 LYS HG3 . . 3.500 2.574 2.409 2.749 . 0 0 "[ . 1 . 2]" 1
327 1 20 LYS H 1 20 LYS HB2 . . 3.630 2.898 2.743 3.029 . 0 0 "[ . 1 . 2]" 1
328 1 20 LYS H 1 20 LYS HB3 . . 3.220 2.427 2.279 2.539 . 0 0 "[ . 1 . 2]" 1
329 1 20 LYS H 1 20 LYS HG3 . . 4.690 4.565 4.500 4.642 . 0 0 "[ . 1 . 2]" 1
330 1 31 LYS H 1 31 LYS HB2 . . 4.120 3.579 2.853 4.022 . 0 0 "[ . 1 . 2]" 1
331 1 31 LYS H 1 31 LYS HB3 . . 4.120 3.605 3.183 3.917 . 0 0 "[ . 1 . 2]" 1
332 1 31 LYS H 1 31 LYS HG2 . . 3.360 2.983 2.415 3.364 0.004 12 0 "[ . 1 . 2]" 1
333 1 31 LYS H 1 31 LYS HG3 . . 3.360 3.105 2.491 3.315 . 0 0 "[ . 1 . 2]" 1
334 1 24 ARG H 1 24 ARG HD2 . . 5.500 4.461 4.162 4.796 . 0 0 "[ . 1 . 2]" 1
335 1 24 ARG H 1 24 ARG HD3 . . 5.500 4.378 4.103 4.612 . 0 0 "[ . 1 . 2]" 1
336 1 24 ARG H 1 24 ARG HB3 . . 2.940 2.548 2.466 2.695 . 0 0 "[ . 1 . 2]" 1
337 1 24 ARG H 1 24 ARG QG . . 4.120 2.199 1.930 2.336 . 0 0 "[ . 1 . 2]" 1
338 1 26 PHE HA 1 26 PHE QD . . 3.720 3.683 3.669 3.691 . 0 0 "[ . 1 . 2]" 1
339 1 27 HIS H 1 27 HIS HB3 . . 2.940 2.398 2.388 2.411 . 0 0 "[ . 1 . 2]" 1
340 1 27 HIS H 1 27 HIS HB2 . . 3.060 2.669 2.656 2.679 . 0 0 "[ . 1 . 2]" 1
341 1 27 HIS HB2 1 27 HIS HE1 . . 5.140 4.939 4.736 5.153 0.013 12 0 "[ . 1 . 2]" 1
342 1 12 TYR HA 1 12 TYR QD . . 3.220 3.041 3.019 3.118 . 0 0 "[ . 1 . 2]" 1
343 1 12 TYR HA 1 12 TYR QE . . 4.750 4.598 4.584 4.653 . 0 0 "[ . 1 . 2]" 1
344 1 12 TYR H 1 12 TYR QD . . 3.410 2.043 1.929 2.504 . 0 0 "[ . 1 . 2]" 1
345 1 12 TYR H 1 12 TYR HB2 . . 3.060 2.326 2.312 2.392 . 0 0 "[ . 1 . 2]" 1
346 1 32 ASP H 1 32 ASP HB2 . . 3.740 3.042 2.081 3.633 . 0 0 "[ . 1 . 2]" 1
347 1 32 ASP H 1 32 ASP HB3 . . 3.740 3.039 2.350 3.623 . 0 0 "[ . 1 . 2]" 1
348 1 32 ASP H 1 32 ASP QB . . 2.980 2.495 2.054 2.709 . 0 0 "[ . 1 . 2]" 1
349 1 33 ASP H 1 33 ASP HB2 . . 2.930 2.662 2.517 2.790 . 0 0 "[ . 1 . 2]" 1
350 1 37 GLY H 1 37 GLY HA2 . . 2.900 2.415 2.295 2.492 . 0 0 "[ . 1 . 2]" 1
351 1 38 ALA H 1 38 ALA MB . . 2.610 2.409 2.135 2.553 . 0 0 "[ . 1 . 2]" 1
352 1 39 ASP H 1 39 ASP HB3 . . 3.970 2.368 2.248 2.547 . 0 0 "[ . 1 . 2]" 1
353 1 39 ASP H 1 39 ASP HB2 . . 3.970 3.575 3.532 3.619 . 0 0 "[ . 1 . 2]" 1
354 1 39 ASP H 1 39 ASP QB . . 3.370 2.336 2.224 2.498 . 0 0 "[ . 1 . 2]" 1
355 1 29 ASP H 1 29 ASP HB3 . . 3.880 3.187 2.828 3.810 . 0 0 "[ . 1 . 2]" 1
356 1 29 ASP H 1 29 ASP HB2 . . 3.880 3.486 2.797 3.756 . 0 0 "[ . 1 . 2]" 1
357 1 40 GLU H 1 40 GLU HB3 . . 3.810 3.569 3.532 3.588 . 0 0 "[ . 1 . 2]" 1
358 1 40 GLU H 1 40 GLU HG2 . . 3.150 2.467 2.291 2.710 . 0 0 "[ . 1 . 2]" 1
359 1 40 GLU H 1 40 GLU HB2 . . 3.060 2.366 2.253 2.455 . 0 0 "[ . 1 . 2]" 1
360 1 41 GLU H 1 41 GLU HG2 . . 3.710 2.065 1.953 2.406 . 0 0 "[ . 1 . 2]" 1
361 1 41 GLU H 1 41 GLU HG3 . . 3.710 3.378 2.629 3.661 . 0 0 "[ . 1 . 2]" 1
362 1 41 GLU HA 1 41 GLU QG . . 3.740 2.934 2.578 3.164 . 0 0 "[ . 1 . 2]" 1
363 1 25 ALA H 1 25 ALA MB . . 2.610 2.116 2.037 2.245 . 0 0 "[ . 1 . 2]" 1
364 1 28 CYS H 1 28 CYS HB2 . . 3.750 3.317 3.273 3.423 . 0 0 "[ . 1 . 2]" 1
365 1 28 CYS H 1 28 CYS HB3 . . 4.190 4.065 4.041 4.092 . 0 0 "[ . 1 . 2]" 1
366 1 36 ASN H 1 36 ASN QB . . 3.470 2.621 2.250 2.944 . 0 0 "[ . 1 . 2]" 1
367 1 36 ASN H 1 36 ASN QD . . 4.570 3.817 2.733 4.573 0.003 5 0 "[ . 1 . 2]" 1
368 1 19 THR HA 1 19 THR MG . . 3.280 3.199 3.190 3.207 . 0 0 "[ . 1 . 2]" 1
369 1 19 THR H 1 19 THR MG . . 3.340 2.018 1.932 2.115 . 0 0 "[ . 1 . 2]" 1
370 1 19 THR H 1 19 THR HB . . 3.520 2.906 2.744 2.982 . 0 0 "[ . 1 . 2]" 1
371 1 34 CYS H 1 34 CYS HB2 . . 2.930 2.530 2.277 2.784 . 0 0 "[ . 1 . 2]" 1
372 1 34 CYS H 1 34 CYS HB3 . . 3.260 2.661 2.380 2.837 . 0 0 "[ . 1 . 2]" 1
373 1 17 ASN HB3 1 17 ASN QD . . 3.440 2.654 2.099 3.345 . 0 0 "[ . 1 . 2]" 1
374 1 17 ASN H 1 17 ASN HB3 . . 3.820 3.351 2.820 3.713 . 0 0 "[ . 1 . 2]" 1
375 1 17 ASN H 1 17 ASN HB2 . . 3.810 2.479 2.270 2.799 . 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 3
_Distance_constraint_stats_list.Viol_count 5
_Distance_constraint_stats_list.Viol_total 1.304
_Distance_constraint_stats_list.Viol_max 0.018
_Distance_constraint_stats_list.Viol_rms 0.0039
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0130
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 8 CYS 0.065 0.018 16 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 8 CYS H 1 8 CYS HB3 . . 3.800 3.319 3.035 3.803 0.003 19 0 "[ . 1 . 2]" 2
2 1 8 CYS H 1 8 CYS HB2 . . 3.800 2.984 2.414 3.711 . 0 0 "[ . 1 . 2]" 2
3 1 8 CYS H 1 8 CYS QB . . 3.040 2.727 2.325 3.058 0.018 16 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 4
_Distance_constraint_stats_list.Viol_count 10
_Distance_constraint_stats_list.Viol_total 5.290
_Distance_constraint_stats_list.Viol_max 0.101
_Distance_constraint_stats_list.Viol_rms 0.0129
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0033
_Distance_constraint_stats_list.Viol_average_violations_only 0.0265
_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 GLN 0.265 0.101 9 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 9 GLN H 1 9 GLN HB2 . . 3.880 3.155 2.380 3.907 0.027 16 0 "[ . 1 . 2]" 3
2 1 9 GLN H 1 9 GLN HB3 . . 3.880 3.620 3.205 3.981 0.101 9 0 "[ . 1 . 2]" 3
3 1 9 GLN H 1 9 GLN QB . . 3.200 2.846 2.350 3.223 0.023 11 0 "[ . 1 . 2]" 3
4 1 9 GLN H 1 9 GLN QG . . 3.450 2.836 2.258 3.481 0.031 9 0 "[ . 1 . 2]" 3
stop_
save_
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