NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
642794 |
6mm4   |
30525 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6mm4
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 333
_Distance_constraint_stats_list.Viol_count 343
_Distance_constraint_stats_list.Viol_total 403.903
_Distance_constraint_stats_list.Viol_max 0.345
_Distance_constraint_stats_list.Viol_rms 0.0170
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0030
_Distance_constraint_stats_list.Viol_average_violations_only 0.0589
_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 GLY 0.010 0.010 13 0 "[ . 1 . 2]"
1 2 CYS 0.023 0.013 5 0 "[ . 1 . 2]"
1 3 PRO 1.042 0.132 6 0 "[ . 1 . 2]"
1 4 ARG 2.030 0.202 2 0 "[ . 1 . 2]"
1 5 PRO 1.215 0.202 2 0 "[ . 1 . 2]"
1 6 ARG 0.350 0.098 6 0 "[ . 1 . 2]"
1 7 GLY 0.457 0.134 17 0 "[ . 1 . 2]"
1 8 ASP 0.348 0.134 17 0 "[ . 1 . 2]"
1 9 ASN 2.621 0.158 4 0 "[ . 1 . 2]"
1 10 PRO 1.929 0.158 4 0 "[ . 1 . 2]"
1 11 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 LEU 2.189 0.163 17 0 "[ . 1 . 2]"
1 13 THR 0.836 0.073 6 0 "[ . 1 . 2]"
1 14 CYS 4.773 0.345 4 0 "[ . 1 . 2]"
1 15 SER 2.733 0.205 10 0 "[ . 1 . 2]"
1 16 GLN 0.427 0.151 11 0 "[ . 1 . 2]"
1 17 ASP 0.312 0.160 1 0 "[ . 1 . 2]"
1 18 SER 1.027 0.121 16 0 "[ . 1 . 2]"
1 19 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 CYS 0.254 0.143 15 0 "[ . 1 . 2]"
1 21 LEU 0.650 0.161 16 0 "[ . 1 . 2]"
1 22 ALA 2.449 0.195 5 0 "[ . 1 . 2]"
1 23 GLY 1.709 0.195 5 0 "[ . 1 . 2]"
1 24 CYS 0.706 0.143 15 0 "[ . 1 . 2]"
1 25 VAL 0.182 0.160 1 0 "[ . 1 . 2]"
1 26 CYS 0.978 0.121 16 0 "[ . 1 . 2]"
1 27 GLY 2.350 0.142 5 0 "[ . 1 . 2]"
1 28 PRO 2.344 0.142 5 0 "[ . 1 . 2]"
1 29 ASN 0.213 0.118 14 0 "[ . 1 . 2]"
1 30 GLY 0.920 0.092 6 0 "[ . 1 . 2]"
1 31 PHE 0.925 0.092 6 0 "[ . 1 . 2]"
1 32 CYS 3.694 0.345 4 0 "[ . 1 . 2]"
1 33 GLY 0.085 0.069 5 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 30 GLY H 1 31 PHE HB2 . . 4.870 4.764 4.647 4.904 0.034 15 0 "[ . 1 . 2]" 1
2 1 28 PRO HB2 1 30 GLY H . . 5.200 4.980 4.810 5.160 . 0 0 "[ . 1 . 2]" 1
3 1 29 ASN H 1 30 GLY H . . 3.300 2.564 2.440 2.710 . 0 0 "[ . 1 . 2]" 1
4 1 30 GLY H 1 31 PHE H . . 3.270 2.359 2.255 2.437 . 0 0 "[ . 1 . 2]" 1
5 1 27 GLY HA3 1 30 GLY H . . 4.900 4.318 4.048 4.510 . 0 0 "[ . 1 . 2]" 1
6 1 28 PRO HA 1 30 GLY H . . 5.070 3.567 3.404 3.723 . 0 0 "[ . 1 . 2]" 1
7 1 28 PRO HB3 1 30 GLY H . . 5.500 5.403 5.288 5.537 0.037 3 0 "[ . 1 . 2]" 1
8 1 22 ALA HA 1 23 GLY H . . 2.860 2.223 2.133 2.310 . 0 0 "[ . 1 . 2]" 1
9 1 22 ALA MB 1 23 GLY H . . 3.640 3.131 2.989 3.309 . 0 0 "[ . 1 . 2]" 1
10 1 7 GLY H 1 9 ASN H . . 5.260 3.238 2.475 4.687 . 0 0 "[ . 1 . 2]" 1
11 1 29 ASN HA 1 29 ASN HD22 . . 5.270 4.496 3.799 4.788 . 0 0 "[ . 1 . 2]" 1
12 1 18 SER H 1 18 SER HB2 . . 3.630 2.892 2.408 3.334 . 0 0 "[ . 1 . 2]" 1
13 1 18 SER H 1 19 ASP QB . . 4.960 4.847 4.712 4.918 . 0 0 "[ . 1 . 2]" 1
14 1 17 ASP H 1 18 SER H . . 3.730 2.583 2.395 2.789 . 0 0 "[ . 1 . 2]" 1
15 1 16 GLN QG 1 18 SER H . . 3.380 2.562 2.183 2.789 . 0 0 "[ . 1 . 2]" 1
16 1 18 SER H 1 18 SER HB3 . . 3.630 3.091 2.518 3.628 . 0 0 "[ . 1 . 2]" 1
17 1 16 GLN HA 1 18 SER H . . 4.920 4.208 4.109 4.331 . 0 0 "[ . 1 . 2]" 1
18 1 15 SER H 1 19 ASP H . . 5.190 4.471 4.270 4.674 . 0 0 "[ . 1 . 2]" 1
19 1 15 SER H 1 15 SER HB3 . . 3.650 2.570 2.445 2.681 . 0 0 "[ . 1 . 2]" 1
20 1 14 CYS HB2 1 15 SER H . . 3.490 2.539 2.318 2.843 . 0 0 "[ . 1 . 2]" 1
21 1 14 CYS HA 1 15 SER H . . 3.400 2.430 2.337 2.537 . 0 0 "[ . 1 . 2]" 1
22 1 15 SER H 1 19 ASP QB . . 3.760 2.985 2.685 3.295 . 0 0 "[ . 1 . 2]" 1
23 1 15 SER H 1 16 GLN QG . . 4.370 3.282 3.076 3.475 . 0 0 "[ . 1 . 2]" 1
24 1 12 LEU HG 1 13 THR H . . 4.670 4.205 3.869 4.503 . 0 0 "[ . 1 . 2]" 1
25 1 13 THR H 1 31 PHE HA . . 5.500 4.706 4.604 4.820 . 0 0 "[ . 1 . 2]" 1
26 1 12 LEU HA 1 13 THR H . . 2.850 2.318 2.221 2.396 . 0 0 "[ . 1 . 2]" 1
27 1 12 LEU HB3 1 13 THR H . . 4.560 3.939 3.845 4.057 . 0 0 "[ . 1 . 2]" 1
28 1 13 THR H 1 13 THR HB . . 3.860 3.551 3.433 3.635 . 0 0 "[ . 1 . 2]" 1
29 1 12 LEU MD1 1 13 THR H . . 3.870 3.698 3.432 3.913 0.043 4 0 "[ . 1 . 2]" 1
30 1 13 THR H 1 31 PHE QD . . 5.210 3.964 3.761 4.214 . 0 0 "[ . 1 . 2]" 1
31 1 13 THR H 1 31 PHE QE . . 5.500 4.446 3.908 5.147 . 0 0 "[ . 1 . 2]" 1
32 1 27 GLY HA2 1 29 ASN H . . 4.460 4.344 4.140 4.504 0.044 1 0 "[ . 1 . 2]" 1
33 1 29 ASN H 1 31 PHE H . . 4.370 3.456 3.269 3.750 . 0 0 "[ . 1 . 2]" 1
34 1 27 GLY HA3 1 29 ASN H . . 4.070 3.346 3.164 3.476 . 0 0 "[ . 1 . 2]" 1
35 1 28 PRO HB2 1 29 ASN H . . 3.890 3.416 2.922 4.008 0.118 14 0 "[ . 1 . 2]" 1
36 1 28 PRO HD3 1 29 ASN H . . 4.660 4.033 3.824 4.155 . 0 0 "[ . 1 . 2]" 1
37 1 29 ASN HA 1 31 PHE H . . 4.840 4.560 4.413 4.637 . 0 0 "[ . 1 . 2]" 1
38 1 27 GLY HA3 1 31 PHE H . . 5.130 4.201 3.928 4.604 . 0 0 "[ . 1 . 2]" 1
39 1 31 PHE H 1 31 PHE HB2 . . 3.520 2.650 2.531 2.732 . 0 0 "[ . 1 . 2]" 1
40 1 14 CYS H 1 31 PHE QD . . 5.290 4.713 4.178 4.972 . 0 0 "[ . 1 . 2]" 1
41 1 14 CYS H 1 32 CYS QB . . 5.110 4.947 4.474 5.455 0.345 4 0 "[ . 1 . 2]" 1
42 1 14 CYS H 1 14 CYS HB2 . . 4.090 3.953 3.884 3.999 . 0 0 "[ . 1 . 2]" 1
43 1 13 THR MG 1 14 CYS H . . 3.790 3.443 3.174 3.747 . 0 0 "[ . 1 . 2]" 1
44 1 13 THR HA 1 14 CYS H . . 2.970 2.297 2.213 2.414 . 0 0 "[ . 1 . 2]" 1
45 1 14 CYS H 1 31 PHE HA . . 4.060 2.930 2.584 3.289 . 0 0 "[ . 1 . 2]" 1
46 1 14 CYS H 1 31 PHE H . . 5.390 4.423 4.208 4.696 . 0 0 "[ . 1 . 2]" 1
47 1 13 THR HB 1 14 CYS H . . 3.410 2.612 2.384 2.851 . 0 0 "[ . 1 . 2]" 1
48 1 14 CYS H 1 32 CYS HA . . 5.500 5.564 5.431 5.653 0.153 2 0 "[ . 1 . 2]" 1
49 1 13 THR H 1 14 CYS H . . 4.640 4.648 4.609 4.691 0.051 15 0 "[ . 1 . 2]" 1
50 1 14 CYS H 1 15 SER H . . 4.930 4.406 4.310 4.467 . 0 0 "[ . 1 . 2]" 1
51 1 24 CYS H 1 25 VAL H . . 4.740 4.488 4.410 4.643 . 0 0 "[ . 1 . 2]" 1
52 1 25 VAL H 1 32 CYS HA . . 5.470 4.593 4.434 4.787 . 0 0 "[ . 1 . 2]" 1
53 1 24 CYS HB2 1 25 VAL H . . 4.210 3.736 3.522 4.147 . 0 0 "[ . 1 . 2]" 1
54 1 24 CYS HB3 1 25 VAL H . . 3.460 2.638 2.416 2.937 . 0 0 "[ . 1 . 2]" 1
55 1 25 VAL H 1 25 VAL MG2 . . 4.540 2.140 2.011 2.276 . 0 0 "[ . 1 . 2]" 1
56 1 24 CYS HA 1 25 VAL H . . 3.270 2.394 2.250 2.475 . 0 0 "[ . 1 . 2]" 1
57 1 25 VAL H 1 25 VAL HB . . 3.990 3.862 3.828 3.898 . 0 0 "[ . 1 . 2]" 1
58 1 17 ASP HA 1 20 CYS H . . 5.070 3.843 3.473 4.178 . 0 0 "[ . 1 . 2]" 1
59 1 19 ASP QB 1 20 CYS H . . 3.890 3.051 2.829 3.206 . 0 0 "[ . 1 . 2]" 1
60 1 20 CYS H 1 20 CYS HB3 . . 3.710 3.548 2.879 3.721 0.011 20 0 "[ . 1 . 2]" 1
61 1 20 CYS H 1 20 CYS HB2 . . 3.710 2.524 2.344 2.786 . 0 0 "[ . 1 . 2]" 1
62 1 18 SER H 1 20 CYS H . . 5.150 4.337 4.183 4.537 . 0 0 "[ . 1 . 2]" 1
63 1 20 CYS H 1 24 CYS HB2 . . 5.500 5.241 4.606 5.595 0.095 7 0 "[ . 1 . 2]" 1
64 1 26 CYS HA 1 33 GLY H . . 4.040 3.436 3.146 3.623 . 0 0 "[ . 1 . 2]" 1
65 1 25 VAL HA 1 33 GLY H . . 5.050 4.784 4.633 4.908 . 0 0 "[ . 1 . 2]" 1
66 1 24 CYS HB3 1 33 GLY H . . 4.020 3.624 3.310 3.892 . 0 0 "[ . 1 . 2]" 1
67 1 32 CYS QB 1 33 GLY H . . 3.630 3.359 2.771 3.581 . 0 0 "[ . 1 . 2]" 1
68 1 32 CYS HA 1 33 GLY H . . 3.050 2.270 2.126 2.436 . 0 0 "[ . 1 . 2]" 1
69 1 25 VAL H 1 33 GLY H . . 3.480 2.791 2.635 2.986 . 0 0 "[ . 1 . 2]" 1
70 1 32 CYS H 1 33 GLY H . . 4.720 4.626 4.557 4.701 . 0 0 "[ . 1 . 2]" 1
71 1 27 GLY H 1 33 GLY H . . 4.510 4.109 3.810 4.579 0.069 5 0 "[ . 1 . 2]" 1
72 1 26 CYS HB3 1 27 GLY H . . 4.430 4.219 3.836 4.380 . 0 0 "[ . 1 . 2]" 1
73 1 26 CYS HA 1 27 GLY H . . 3.280 2.222 2.137 2.352 . 0 0 "[ . 1 . 2]" 1
74 1 27 GLY H 1 28 PRO HD3 . . 5.240 5.027 4.761 5.327 0.087 15 0 "[ . 1 . 2]" 1
75 1 27 GLY H 1 32 CYS HA . . 4.070 3.086 2.747 3.661 . 0 0 "[ . 1 . 2]" 1
76 1 27 GLY H 1 31 PHE H . . 4.470 3.544 3.429 3.706 . 0 0 "[ . 1 . 2]" 1
77 1 26 CYS HB2 1 27 GLY H . . 4.430 4.358 4.142 4.474 0.044 16 0 "[ . 1 . 2]" 1
78 1 16 GLN H 1 17 ASP HA . . 5.350 4.819 4.572 5.035 . 0 0 "[ . 1 . 2]" 1
79 1 15 SER HB3 1 16 GLN H . . 3.830 3.316 2.981 3.599 . 0 0 "[ . 1 . 2]" 1
80 1 16 GLN H 1 19 ASP H . . 4.330 3.656 3.480 3.803 . 0 0 "[ . 1 . 2]" 1
81 1 14 CYS HA 1 16 GLN H . . 3.890 3.812 3.629 3.924 0.034 1 0 "[ . 1 . 2]" 1
82 1 15 SER H 1 16 GLN H . . 2.840 1.598 1.475 1.753 . 0 0 "[ . 1 . 2]" 1
83 1 16 GLN H 1 19 ASP QB . . 3.640 3.129 2.723 3.373 . 0 0 "[ . 1 . 2]" 1
84 1 16 GLN H 1 16 GLN QG . . 3.310 2.315 2.161 2.459 . 0 0 "[ . 1 . 2]" 1
85 1 14 CYS HB2 1 16 GLN H . . 3.370 2.934 2.673 3.170 . 0 0 "[ . 1 . 2]" 1
86 1 22 ALA H 1 24 CYS H . . 4.750 4.722 4.559 4.854 0.104 9 0 "[ . 1 . 2]" 1
87 1 23 GLY H 1 24 CYS H . . 3.450 2.529 2.330 2.745 . 0 0 "[ . 1 . 2]" 1
88 1 24 CYS H 1 24 CYS HB2 . . 3.300 2.459 2.276 2.633 . 0 0 "[ . 1 . 2]" 1
89 1 22 ALA HA 1 24 CYS H . . 3.920 3.347 3.135 3.530 . 0 0 "[ . 1 . 2]" 1
90 1 24 CYS H 1 24 CYS HB3 . . 3.780 3.668 3.528 3.790 0.010 3 0 "[ . 1 . 2]" 1
91 1 22 ALA MB 1 24 CYS H . . 4.900 4.525 4.357 4.653 . 0 0 "[ . 1 . 2]" 1
92 1 9 ASN H 1 9 ASN HD22 . . 4.760 4.274 3.297 4.899 0.139 19 0 "[ . 1 . 2]" 1
93 1 8 ASP H 1 9 ASN H . . 3.370 2.331 1.826 3.055 . 0 0 "[ . 1 . 2]" 1
94 1 9 ASN H 1 10 PRO HD2 . . 5.100 4.948 4.777 5.030 . 0 0 "[ . 1 . 2]" 1
95 1 9 ASN H 1 9 ASN HD21 . . 4.760 3.552 1.957 4.579 . 0 0 "[ . 1 . 2]" 1
96 1 16 GLN QG 1 19 ASP H . . 3.640 2.338 2.128 2.582 . 0 0 "[ . 1 . 2]" 1
97 1 19 ASP H 1 19 ASP QB . . 3.060 2.347 2.277 2.411 . 0 0 "[ . 1 . 2]" 1
98 1 18 SER H 1 19 ASP H . . 3.540 2.817 2.736 2.924 . 0 0 "[ . 1 . 2]" 1
99 1 14 CYS HB2 1 19 ASP H . . 4.430 3.984 3.833 4.180 . 0 0 "[ . 1 . 2]" 1
100 1 19 ASP H 1 20 CYS H . . 3.270 2.407 2.323 2.497 . 0 0 "[ . 1 . 2]" 1
101 1 20 CYS H 1 21 LEU H . . 4.670 4.545 4.412 4.628 . 0 0 "[ . 1 . 2]" 1
102 1 21 LEU H 1 21 LEU HB3 . . 3.740 3.611 3.581 3.655 . 0 0 "[ . 1 . 2]" 1
103 1 20 CYS HA 1 21 LEU H . . 3.310 2.516 2.391 2.783 . 0 0 "[ . 1 . 2]" 1
104 1 21 LEU H 1 24 CYS HB3 . . 4.310 3.888 3.368 4.321 0.011 18 0 "[ . 1 . 2]" 1
105 1 21 LEU H 1 21 LEU HB2 . . 3.740 2.431 2.309 2.618 . 0 0 "[ . 1 . 2]" 1
106 1 21 LEU H 1 21 LEU MD1 . . 4.350 3.578 2.275 3.918 . 0 0 "[ . 1 . 2]" 1
107 1 21 LEU H 1 21 LEU MD2 . . 4.350 3.458 1.977 4.227 . 0 0 "[ . 1 . 2]" 1
108 1 2 CYS H 1 24 CYS HB3 . . 5.500 4.793 3.957 5.207 . 0 0 "[ . 1 . 2]" 1
109 1 2 CYS H 1 24 CYS HA . . 5.050 4.329 2.760 5.036 . 0 0 "[ . 1 . 2]" 1
110 1 6 ARG H 1 6 ARG QD . . 5.250 4.355 3.229 4.793 . 0 0 "[ . 1 . 2]" 1
111 1 7 GLY HA3 1 8 ASP H . . 3.490 3.049 2.188 3.434 . 0 0 "[ . 1 . 2]" 1
112 1 8 ASP H 1 9 ASN HA . . 4.920 4.682 4.363 4.952 0.032 13 0 "[ . 1 . 2]" 1
113 1 7 GLY HA2 1 8 ASP H . . 3.490 3.299 2.821 3.624 0.134 17 0 "[ . 1 . 2]" 1
114 1 5 PRO QB 1 6 ARG H . . 3.990 3.088 2.112 3.665 . 0 0 "[ . 1 . 2]" 1
115 1 22 ALA H 1 23 GLY H . . 4.660 4.639 4.552 4.719 0.059 1 0 "[ . 1 . 2]" 1
116 1 21 LEU HB3 1 22 ALA H . . 4.000 2.601 2.489 2.793 . 0 0 "[ . 1 . 2]" 1
117 1 22 ALA H 1 22 ALA MB . . 3.040 2.296 2.202 2.358 . 0 0 "[ . 1 . 2]" 1
118 1 21 LEU HB2 1 22 ALA H . . 4.000 3.714 3.585 3.859 . 0 0 "[ . 1 . 2]" 1
119 1 21 LEU HA 1 22 ALA H . . 2.940 2.385 2.306 2.467 . 0 0 "[ . 1 . 2]" 1
120 1 22 ALA H 1 23 GLY HA3 . . 5.500 5.573 5.483 5.695 0.195 5 0 "[ . 1 . 2]" 1
121 1 22 ALA H 1 24 CYS HB2 . . 5.500 5.386 5.158 5.564 0.064 3 0 "[ . 1 . 2]" 1
122 1 12 LEU H 1 31 PHE QD . . 5.470 4.298 3.373 4.850 . 0 0 "[ . 1 . 2]" 1
123 1 12 LEU H 1 12 LEU MD2 . . 4.090 2.191 1.682 2.897 . 0 0 "[ . 1 . 2]" 1
124 1 12 LEU H 1 12 LEU HG . . 3.390 2.605 2.150 3.196 . 0 0 "[ . 1 . 2]" 1
125 1 12 LEU H 1 32 CYS QB . . 4.140 3.320 2.830 4.099 . 0 0 "[ . 1 . 2]" 1
126 1 12 LEU H 1 13 THR H . . 4.630 4.634 4.462 4.703 0.073 6 0 "[ . 1 . 2]" 1
127 1 11 PRO HB2 1 12 LEU H . . 4.550 2.931 2.722 3.115 . 0 0 "[ . 1 . 2]" 1
128 1 4 ARG H 1 4 ARG QD . . 5.090 4.100 2.624 4.867 . 0 0 "[ . 1 . 2]" 1
129 1 3 PRO HA 1 4 ARG H . . 2.850 2.260 2.062 2.436 . 0 0 "[ . 1 . 2]" 1
130 1 4 ARG H 1 4 ARG QG . . 4.000 2.568 2.122 3.768 . 0 0 "[ . 1 . 2]" 1
131 1 26 CYS H 1 27 GLY H . . 4.670 4.467 4.308 4.592 . 0 0 "[ . 1 . 2]" 1
132 1 26 CYS H 1 26 CYS HB3 . . 3.520 2.624 2.505 2.742 . 0 0 "[ . 1 . 2]" 1
133 1 25 VAL HA 1 26 CYS H . . 3.090 2.461 2.312 2.554 . 0 0 "[ . 1 . 2]" 1
134 1 25 VAL HB 1 26 CYS H . . 3.190 2.330 2.178 2.774 . 0 0 "[ . 1 . 2]" 1
135 1 17 ASP HA 1 26 CYS H . . 3.510 2.894 2.437 3.515 0.005 15 0 "[ . 1 . 2]" 1
136 1 26 CYS H 1 26 CYS HB2 . . 3.520 2.918 2.758 3.128 . 0 0 "[ . 1 . 2]" 1
137 1 31 PHE H 1 32 CYS H . . 4.630 4.433 4.395 4.529 . 0 0 "[ . 1 . 2]" 1
138 1 12 LEU H 1 32 CYS H . . 4.340 3.918 3.336 4.503 0.163 17 0 "[ . 1 . 2]" 1
139 1 12 LEU HG 1 32 CYS H . . 4.410 3.239 2.933 3.527 . 0 0 "[ . 1 . 2]" 1
140 1 31 PHE HA 1 32 CYS H . . 2.950 2.175 2.133 2.234 . 0 0 "[ . 1 . 2]" 1
141 1 32 CYS H 1 32 CYS QB . . 2.880 2.206 2.123 2.290 . 0 0 "[ . 1 . 2]" 1
142 1 13 THR HA 1 32 CYS H . . 4.010 3.464 3.230 3.601 . 0 0 "[ . 1 . 2]" 1
143 1 14 CYS H 1 32 CYS H . . 4.600 4.210 3.882 4.438 . 0 0 "[ . 1 . 2]" 1
144 1 31 PHE HB2 1 32 CYS H . . 4.340 3.969 3.853 4.072 . 0 0 "[ . 1 . 2]" 1
145 1 12 LEU HA 1 32 CYS H . . 5.250 5.014 4.901 5.141 . 0 0 "[ . 1 . 2]" 1
146 1 31 PHE QD 1 32 CYS H . . 4.750 3.601 3.377 3.748 . 0 0 "[ . 1 . 2]" 1
147 1 26 CYS HA 1 32 CYS H . . 5.370 4.798 4.659 4.972 . 0 0 "[ . 1 . 2]" 1
148 1 12 LEU MD1 1 32 CYS H . . 5.040 4.167 3.521 4.945 . 0 0 "[ . 1 . 2]" 1
149 1 12 LEU MD2 1 32 CYS H . . 5.500 4.375 3.732 4.900 . 0 0 "[ . 1 . 2]" 1
150 1 16 GLN H 1 17 ASP H . . 4.830 4.391 4.332 4.433 . 0 0 "[ . 1 . 2]" 1
151 1 17 ASP H 1 17 ASP HB2 . . 3.640 3.057 2.058 3.636 . 0 0 "[ . 1 . 2]" 1
152 1 17 ASP H 1 17 ASP HB3 . . 3.640 2.709 2.151 3.572 . 0 0 "[ . 1 . 2]" 1
153 1 16 GLN HA 1 17 ASP H . . 3.170 2.486 2.418 2.589 . 0 0 "[ . 1 . 2]" 1
154 1 16 GLN QG 1 17 ASP H . . 4.020 3.721 3.557 3.852 . 0 0 "[ . 1 . 2]" 1
155 1 17 ASP H 1 19 ASP H . . 4.940 4.275 4.187 4.400 . 0 0 "[ . 1 . 2]" 1
156 1 25 VAL HA 1 25 VAL MG2 . . 3.720 3.263 3.244 3.284 . 0 0 "[ . 1 . 2]" 1
157 1 25 VAL H 1 25 VAL MG1 . . 4.540 3.130 2.963 3.223 . 0 0 "[ . 1 . 2]" 1
158 1 13 THR H 1 13 THR MG . . 3.760 2.531 2.292 2.992 . 0 0 "[ . 1 . 2]" 1
159 1 13 THR MG 1 31 PHE QE . . 4.570 2.508 2.290 2.752 . 0 0 "[ . 1 . 2]" 1
160 1 12 LEU MD2 1 13 THR H . . 4.990 4.926 4.794 5.013 0.023 12 0 "[ . 1 . 2]" 1
161 1 11 PRO HA 1 12 LEU MD2 . . 4.520 3.621 2.994 4.370 . 0 0 "[ . 1 . 2]" 1
162 1 21 LEU H 1 21 LEU HG . . 3.940 2.795 2.218 4.065 0.125 9 0 "[ . 1 . 2]" 1
163 1 6 ARG HG2 1 7 GLY H . . 5.030 4.520 3.898 5.075 0.045 13 0 "[ . 1 . 2]" 1
164 1 6 ARG HG3 1 7 GLY H . . 5.030 4.527 3.794 5.128 0.098 6 0 "[ . 1 . 2]" 1
165 1 4 ARG QG 1 5 PRO HD2 . . 5.100 4.523 3.680 5.179 0.079 4 0 "[ . 1 . 2]" 1
166 1 4 ARG QG 1 5 PRO HD3 . . 5.100 4.829 4.247 5.302 0.202 2 0 "[ . 1 . 2]" 1
167 1 3 PRO HA 1 4 ARG QG . . 4.840 3.737 3.169 4.673 . 0 0 "[ . 1 . 2]" 1
168 1 2 CYS HB3 1 3 PRO HD3 . . 5.140 3.648 3.226 4.235 . 0 0 "[ . 1 . 2]" 1
169 1 2 CYS HB2 1 3 PRO HD3 . . 5.140 4.840 4.419 5.153 0.013 5 0 "[ . 1 . 2]" 1
170 1 2 CYS HA 1 3 PRO HD3 . . 3.490 2.523 2.107 2.759 . 0 0 "[ . 1 . 2]" 1
171 1 3 PRO HD3 1 21 LEU HG . . 5.320 4.709 2.639 5.392 0.072 3 0 "[ . 1 . 2]" 1
172 1 2 CYS HA 1 3 PRO HD2 . . 3.490 2.775 2.563 3.176 . 0 0 "[ . 1 . 2]" 1
173 1 2 CYS HB3 1 3 PRO HD2 . . 5.140 2.435 1.965 3.192 . 0 0 "[ . 1 . 2]" 1
174 1 3 PRO HD2 1 21 LEU HG . . 5.320 4.374 3.080 5.177 . 0 0 "[ . 1 . 2]" 1
175 1 4 ARG HB3 1 5 PRO HD2 . . 5.200 4.121 2.267 4.816 . 0 0 "[ . 1 . 2]" 1
176 1 4 ARG HB3 1 5 PRO HD3 . . 5.200 4.839 3.604 5.357 0.157 11 0 "[ . 1 . 2]" 1
177 1 4 ARG HB2 1 5 PRO HD2 . . 5.200 4.383 2.310 5.217 0.017 18 0 "[ . 1 . 2]" 1
178 1 4 ARG HB2 1 5 PRO HD3 . . 5.200 4.863 3.549 5.319 0.119 9 0 "[ . 1 . 2]" 1
179 1 4 ARG HA 1 5 PRO HD2 . . 3.510 2.462 2.255 2.701 . 0 0 "[ . 1 . 2]" 1
180 1 4 ARG HA 1 5 PRO HD3 . . 3.510 2.889 2.304 3.374 . 0 0 "[ . 1 . 2]" 1
181 1 10 PRO HB3 1 11 PRO HD3 . . 4.700 4.255 4.131 4.410 . 0 0 "[ . 1 . 2]" 1
182 1 10 PRO HB3 1 11 PRO HD2 . . 4.700 3.138 2.980 3.372 . 0 0 "[ . 1 . 2]" 1
183 1 9 ASN H 1 10 PRO HD3 . . 5.100 5.069 4.888 5.258 0.158 4 0 "[ . 1 . 2]" 1
184 1 9 ASN HA 1 10 PRO HD2 . . 3.380 2.396 2.211 2.615 . 0 0 "[ . 1 . 2]" 1
185 1 9 ASN HB2 1 10 PRO HD3 . . 4.840 4.273 3.678 4.964 0.124 6 0 "[ . 1 . 2]" 1
186 1 9 ASN HB3 1 10 PRO HD3 . . 4.840 4.394 3.682 4.896 0.056 19 0 "[ . 1 . 2]" 1
187 1 9 ASN HB2 1 10 PRO HD2 . . 4.840 3.128 2.353 4.039 . 0 0 "[ . 1 . 2]" 1
188 1 9 ASN HB3 1 10 PRO HD2 . . 4.840 3.340 2.218 4.172 . 0 0 "[ . 1 . 2]" 1
189 1 9 ASN HA 1 10 PRO HD3 . . 3.380 2.404 2.288 2.561 . 0 0 "[ . 1 . 2]" 1
190 1 11 PRO HA 1 12 LEU H . . 2.800 2.290 2.169 2.430 . 0 0 "[ . 1 . 2]" 1
191 1 11 PRO HB3 1 31 PHE HB3 . . 5.020 3.905 3.247 4.464 . 0 0 "[ . 1 . 2]" 1
192 1 11 PRO HB3 1 12 LEU H . . 4.550 3.710 3.569 3.860 . 0 0 "[ . 1 . 2]" 1
193 1 11 PRO HB2 1 31 PHE HB3 . . 5.020 2.569 2.220 3.089 . 0 0 "[ . 1 . 2]" 1
194 1 10 PRO HA 1 11 PRO HD3 . . 3.320 2.632 2.472 2.779 . 0 0 "[ . 1 . 2]" 1
195 1 10 PRO HB2 1 11 PRO HD3 . . 4.700 3.887 3.779 4.051 . 0 0 "[ . 1 . 2]" 1
196 1 10 PRO HA 1 11 PRO HD2 . . 3.320 2.585 2.413 2.691 . 0 0 "[ . 1 . 2]" 1
197 1 10 PRO HB2 1 11 PRO HD2 . . 4.700 2.464 2.329 2.703 . 0 0 "[ . 1 . 2]" 1
198 1 28 PRO HD2 1 29 ASN H . . 4.660 2.842 2.564 2.973 . 0 0 "[ . 1 . 2]" 1
199 1 27 GLY H 1 28 PRO HD2 . . 5.240 4.980 4.686 5.240 0.000 5 0 "[ . 1 . 2]" 1
200 1 27 GLY HA3 1 28 PRO HD3 . . 3.350 3.054 2.799 3.374 0.024 17 0 "[ . 1 . 2]" 1
201 1 27 GLY HA2 1 28 PRO HD3 . . 3.680 2.361 2.020 2.703 . 0 0 "[ . 1 . 2]" 1
202 1 27 GLY HA3 1 28 PRO HD2 . . 3.350 2.753 2.424 3.022 . 0 0 "[ . 1 . 2]" 1
203 1 29 ASN HB3 1 31 PHE H . . 4.430 3.818 2.698 4.393 . 0 0 "[ . 1 . 2]" 1
204 1 29 ASN HB2 1 31 PHE H . . 4.430 3.369 2.543 4.479 0.049 15 0 "[ . 1 . 2]" 1
205 1 17 ASP HA 1 26 CYS HB2 . . 4.010 2.205 2.039 2.452 . 0 0 "[ . 1 . 2]" 1
206 1 18 SER H 1 26 CYS HB2 . . 5.500 5.045 4.935 5.210 . 0 0 "[ . 1 . 2]" 1
207 1 18 SER H 1 26 CYS HB3 . . 5.500 5.541 5.446 5.621 0.121 16 0 "[ . 1 . 2]" 1
208 1 20 CYS HB3 1 21 LEU H . . 3.760 2.248 1.956 2.748 . 0 0 "[ . 1 . 2]" 1
209 1 20 CYS HB3 1 24 CYS HB2 . . 3.930 2.136 1.828 2.513 . 0 0 "[ . 1 . 2]" 1
210 1 20 CYS HB2 1 24 CYS HB2 . . 3.930 3.112 2.255 4.073 0.143 15 0 "[ . 1 . 2]" 1
211 1 20 CYS HB2 1 21 LEU H . . 3.760 3.435 3.184 3.689 . 0 0 "[ . 1 . 2]" 1
212 1 2 CYS HB2 1 3 PRO HD2 . . 5.140 3.967 3.383 4.611 . 0 0 "[ . 1 . 2]" 1
213 1 31 PHE H 1 31 PHE HB3 . . 3.860 3.783 3.718 3.848 . 0 0 "[ . 1 . 2]" 1
214 1 11 PRO QG 1 31 PHE HB2 . . 5.470 3.759 3.156 4.875 . 0 0 "[ . 1 . 2]" 1
215 1 12 LEU HG 1 32 CYS QB . . 4.270 2.130 2.041 2.288 . 0 0 "[ . 1 . 2]" 1
216 1 12 LEU MD1 1 32 CYS QB . . 4.850 2.728 2.080 3.472 . 0 0 "[ . 1 . 2]" 1
217 1 12 LEU MD2 1 32 CYS QB . . 5.260 2.677 2.176 3.115 . 0 0 "[ . 1 . 2]" 1
218 1 4 ARG HA 1 4 ARG QD . . 4.620 3.970 2.081 4.511 . 0 0 "[ . 1 . 2]" 1
219 1 6 ARG HA 1 6 ARG QD . . 4.890 3.363 2.047 4.264 . 0 0 "[ . 1 . 2]" 1
220 1 12 LEU HB3 1 32 CYS QB . . 4.510 4.563 4.459 4.637 0.127 4 0 "[ . 1 . 2]" 1
221 1 12 LEU HB2 1 32 CYS QB . . 4.510 4.441 4.280 4.663 0.153 7 0 "[ . 1 . 2]" 1
222 1 12 LEU HB2 1 13 THR H . . 4.560 2.676 2.541 2.817 . 0 0 "[ . 1 . 2]" 1
223 1 1 GLY HA3 1 2 CYS HA . . 5.090 4.597 4.298 4.830 . 0 0 "[ . 1 . 2]" 1
224 1 1 GLY HA2 1 2 CYS HA . . 5.090 4.417 4.218 5.100 0.010 13 0 "[ . 1 . 2]" 1
225 1 27 GLY HA2 1 28 PRO HD2 . . 3.680 3.145 2.884 3.395 . 0 0 "[ . 1 . 2]" 1
226 1 24 CYS HB2 1 33 GLY H . . 5.500 5.181 4.891 5.472 . 0 0 "[ . 1 . 2]" 1
227 1 21 LEU H 1 24 CYS HB2 . . 3.580 2.794 2.287 3.347 . 0 0 "[ . 1 . 2]" 1
228 1 14 CYS HB3 1 19 ASP H . . 5.500 5.094 4.877 5.344 . 0 0 "[ . 1 . 2]" 1
229 1 14 CYS H 1 14 CYS HB3 . . 4.080 3.371 3.168 3.430 . 0 0 "[ . 1 . 2]" 1
230 1 14 CYS HB3 1 15 SER H . . 4.390 3.881 3.688 4.053 . 0 0 "[ . 1 . 2]" 1
231 1 22 ALA HA 1 23 GLY HA3 . . 4.650 4.498 4.437 4.566 . 0 0 "[ . 1 . 2]" 1
232 1 12 LEU HA 1 12 LEU MD1 . . 4.370 3.973 3.834 4.095 . 0 0 "[ . 1 . 2]" 1
233 1 12 LEU HA 1 12 LEU MD2 . . 4.690 3.862 3.780 4.009 . 0 0 "[ . 1 . 2]" 1
234 1 6 ARG HA 1 6 ARG HG3 . . 3.970 2.909 2.199 3.803 . 0 0 "[ . 1 . 2]" 1
235 1 6 ARG HA 1 6 ARG HG2 . . 3.970 3.061 2.436 3.853 . 0 0 "[ . 1 . 2]" 1
236 1 30 GLY H 1 31 PHE HA . . 5.120 5.155 5.084 5.212 0.092 6 0 "[ . 1 . 2]" 1
237 1 13 THR HA 1 31 PHE HA . . 3.610 2.179 2.010 2.352 . 0 0 "[ . 1 . 2]" 1
238 1 16 GLN QG 1 17 ASP HA . . 4.980 4.613 4.491 4.758 . 0 0 "[ . 1 . 2]" 1
239 1 17 ASP HA 1 26 CYS HB3 . . 4.010 2.989 2.734 3.279 . 0 0 "[ . 1 . 2]" 1
240 1 17 ASP HA 1 25 VAL HA . . 4.000 3.490 2.983 3.722 . 0 0 "[ . 1 . 2]" 1
241 1 25 VAL HA 1 25 VAL MG1 . . 3.720 2.368 2.299 2.425 . 0 0 "[ . 1 . 2]" 1
242 1 18 SER HA 1 20 CYS H . . 5.030 3.541 3.320 3.817 . 0 0 "[ . 1 . 2]" 1
243 1 15 SER HB2 1 16 GLN QG . . 5.260 5.192 5.005 5.411 0.151 11 0 "[ . 1 . 2]" 1
244 1 15 SER HB3 1 16 GLN QG . . 4.980 3.842 3.575 4.112 . 0 0 "[ . 1 . 2]" 1
245 1 14 CYS H 1 15 SER HB3 . . 5.500 5.591 5.479 5.705 0.205 10 0 "[ . 1 . 2]" 1
246 1 14 CYS H 1 15 SER HB2 . . 5.500 5.483 5.221 5.577 0.077 4 0 "[ . 1 . 2]" 1
247 1 2 CYS HA 1 3 PRO QD . . 3.040 2.329 2.079 2.512 . 0 0 "[ . 1 . 2]" 1
248 1 2 CYS QB 1 3 PRO QD . . 3.870 2.368 1.939 3.036 . 0 0 "[ . 1 . 2]" 1
249 1 3 PRO QB 1 4 ARG H . . 3.860 2.954 2.588 3.509 . 0 0 "[ . 1 . 2]" 1
250 1 3 PRO QB 1 21 LEU QD . . 4.520 4.024 2.448 4.444 . 0 0 "[ . 1 . 2]" 1
251 1 3 PRO QG 1 4 ARG H . . 4.820 4.395 4.086 4.711 . 0 0 "[ . 1 . 2]" 1
252 1 3 PRO QG 1 21 LEU QD . . 4.190 2.926 2.257 3.528 . 0 0 "[ . 1 . 2]" 1
253 1 3 PRO QD 1 4 ARG H . . 4.960 4.988 4.823 5.092 0.132 6 0 "[ . 1 . 2]" 1
254 1 3 PRO QD 1 21 LEU HG . . 4.640 3.945 2.497 4.544 . 0 0 "[ . 1 . 2]" 1
255 1 3 PRO QD 1 21 LEU QD . . 4.860 2.178 1.923 2.600 . 0 0 "[ . 1 . 2]" 1
256 1 4 ARG H 1 4 ARG QB . . 3.550 2.910 2.309 3.390 . 0 0 "[ . 1 . 2]" 1
257 1 4 ARG HA 1 5 PRO QD . . 3.030 2.288 2.166 2.396 . 0 0 "[ . 1 . 2]" 1
258 1 4 ARG QB 1 5 PRO QD . . 3.960 3.417 2.225 3.965 0.005 11 0 "[ . 1 . 2]" 1
259 1 4 ARG QG 1 5 PRO QD . . 4.390 4.119 3.470 4.418 0.028 7 0 "[ . 1 . 2]" 1
260 1 6 ARG H 1 6 ARG QB . . 3.130 2.508 2.167 2.831 . 0 0 "[ . 1 . 2]" 1
261 1 6 ARG H 1 9 ASN QB . . 5.150 4.102 3.221 5.083 . 0 0 "[ . 1 . 2]" 1
262 1 6 ARG H 1 9 ASN QD . . 4.910 3.868 2.243 4.999 0.089 11 0 "[ . 1 . 2]" 1
263 1 6 ARG HA 1 6 ARG QG . . 3.470 2.515 2.174 2.917 . 0 0 "[ . 1 . 2]" 1
264 1 6 ARG QB 1 7 GLY H . . 3.860 2.687 2.318 3.433 . 0 0 "[ . 1 . 2]" 1
265 1 6 ARG QB 1 9 ASN H . . 4.720 3.369 2.384 4.780 0.060 13 0 "[ . 1 . 2]" 1
266 1 6 ARG QG 1 7 GLY H . . 4.240 3.961 3.629 4.239 . 0 0 "[ . 1 . 2]" 1
267 1 7 GLY QA 1 8 ASP H . . 2.970 2.779 2.148 2.951 . 0 0 "[ . 1 . 2]" 1
268 1 8 ASP H 1 8 ASP QB . . 3.370 2.439 2.219 2.810 . 0 0 "[ . 1 . 2]" 1
269 1 9 ASN H 1 9 ASN QB . . 2.950 2.435 2.011 2.710 . 0 0 "[ . 1 . 2]" 1
270 1 9 ASN H 1 9 ASN QD . . 3.930 3.312 1.948 4.058 0.128 17 0 "[ . 1 . 2]" 1
271 1 9 ASN H 1 10 PRO QD . . 4.420 4.458 4.385 4.526 0.106 4 0 "[ . 1 . 2]" 1
272 1 9 ASN QB 1 10 PRO QD . . 3.630 2.501 2.184 2.909 . 0 0 "[ . 1 . 2]" 1
273 1 10 PRO QB 1 11 PRO QD . . 3.330 2.346 2.234 2.551 . 0 0 "[ . 1 . 2]" 1
274 1 11 PRO QB 1 12 LEU H . . 3.800 2.825 2.642 2.991 . 0 0 "[ . 1 . 2]" 1
275 1 11 PRO QB 1 31 PHE HB3 . . 4.290 2.534 2.205 3.032 . 0 0 "[ . 1 . 2]" 1
276 1 11 PRO QB 1 31 PHE QD . . 5.080 3.170 2.175 3.962 . 0 0 "[ . 1 . 2]" 1
277 1 11 PRO QB 1 32 CYS H . . 4.980 3.371 2.659 4.051 . 0 0 "[ . 1 . 2]" 1
278 1 11 PRO QB 1 32 CYS QB . . 5.180 3.687 2.622 4.686 . 0 0 "[ . 1 . 2]" 1
279 1 12 LEU H 1 12 LEU QB . . 3.050 2.687 2.468 3.047 . 0 0 "[ . 1 . 2]" 1
280 1 12 LEU QB 1 13 THR H . . 3.830 2.634 2.509 2.767 . 0 0 "[ . 1 . 2]" 1
281 1 14 CYS H 1 30 GLY QA . . 4.270 3.446 3.359 3.673 . 0 0 "[ . 1 . 2]" 1
282 1 14 CYS HB2 1 26 CYS QB . . 4.690 2.805 2.673 2.967 . 0 0 "[ . 1 . 2]" 1
283 1 14 CYS HB3 1 26 CYS QB . . 5.340 3.828 3.669 3.953 . 0 0 "[ . 1 . 2]" 1
284 1 15 SER H 1 16 GLN QB . . 5.340 4.465 4.369 4.547 . 0 0 "[ . 1 . 2]" 1
285 1 15 SER H 1 26 CYS QB . . 5.340 4.352 4.129 4.715 . 0 0 "[ . 1 . 2]" 1
286 1 16 GLN H 1 16 GLN QB . . 3.660 3.177 3.074 3.254 . 0 0 "[ . 1 . 2]" 1
287 1 16 GLN H 1 26 CYS QB . . 4.670 3.766 3.413 3.963 . 0 0 "[ . 1 . 2]" 1
288 1 16 GLN QB 1 17 ASP H . . 3.380 2.523 2.361 2.626 . 0 0 "[ . 1 . 2]" 1
289 1 16 GLN QB 1 18 SER H . . 3.880 2.684 2.540 2.955 . 0 0 "[ . 1 . 2]" 1
290 1 16 GLN QB 1 19 ASP H . . 4.510 4.060 3.899 4.264 . 0 0 "[ . 1 . 2]" 1
291 1 17 ASP H 1 17 ASP QB . . 3.090 2.339 2.042 2.597 . 0 0 "[ . 1 . 2]" 1
292 1 17 ASP H 1 18 SER QB . . 5.180 4.813 4.208 5.229 0.049 9 0 "[ . 1 . 2]" 1
293 1 17 ASP H 1 26 CYS QB . . 4.520 3.288 3.174 3.569 . 0 0 "[ . 1 . 2]" 1
294 1 17 ASP HA 1 25 VAL QG . . 5.090 4.690 4.288 4.924 . 0 0 "[ . 1 . 2]" 1
295 1 17 ASP HA 1 26 CYS QB . . 3.470 2.147 1.991 2.346 . 0 0 "[ . 1 . 2]" 1
296 1 17 ASP QB 1 18 SER H . . 4.050 3.217 2.624 3.663 . 0 0 "[ . 1 . 2]" 1
297 1 17 ASP QB 1 18 SER HA . . 5.340 4.346 3.772 4.723 . 0 0 "[ . 1 . 2]" 1
298 1 17 ASP QB 1 19 ASP H . . 5.340 4.675 4.507 4.831 . 0 0 "[ . 1 . 2]" 1
299 1 17 ASP QB 1 25 VAL HA . . 4.060 3.036 2.230 4.220 0.160 1 0 "[ . 1 . 2]" 1
300 1 17 ASP QB 1 25 VAL QG . . 4.510 3.682 2.992 4.532 0.022 1 0 "[ . 1 . 2]" 1
301 1 18 SER H 1 18 SER QB . . 3.080 2.641 2.236 2.892 . 0 0 "[ . 1 . 2]" 1
302 1 18 SER HA 1 20 CYS QB . . 5.340 4.863 4.591 5.117 . 0 0 "[ . 1 . 2]" 1
303 1 18 SER QB 1 19 ASP H . . 4.450 3.317 3.166 3.491 . 0 0 "[ . 1 . 2]" 1
304 1 18 SER QB 1 20 CYS H . . 5.340 4.596 4.487 4.804 . 0 0 "[ . 1 . 2]" 1
305 1 19 ASP H 1 20 CYS QB . . 5.340 4.369 3.977 4.852 . 0 0 "[ . 1 . 2]" 1
306 1 20 CYS H 1 20 CYS QB . . 3.110 2.460 2.315 2.707 . 0 0 "[ . 1 . 2]" 1
307 1 20 CYS QB 1 24 CYS H . . 4.680 3.885 3.554 4.311 . 0 0 "[ . 1 . 2]" 1
308 1 20 CYS QB 1 24 CYS HB2 . . 3.370 2.075 1.818 2.469 . 0 0 "[ . 1 . 2]" 1
309 1 21 LEU H 1 21 LEU QB . . 2.960 2.395 2.283 2.561 . 0 0 "[ . 1 . 2]" 1
310 1 21 LEU H 1 21 LEU QD . . 3.660 3.023 1.959 3.397 . 0 0 "[ . 1 . 2]" 1
311 1 21 LEU HA 1 21 LEU QD . . 3.190 2.319 2.105 3.159 . 0 0 "[ . 1 . 2]" 1
312 1 21 LEU QB 1 22 ALA H . . 3.280 2.553 2.446 2.731 . 0 0 "[ . 1 . 2]" 1
313 1 21 LEU QD 1 22 ALA H . . 3.730 3.507 3.179 3.891 0.161 16 0 "[ . 1 . 2]" 1
314 1 24 CYS HA 1 25 VAL QG . . 4.960 3.200 3.088 3.313 . 0 0 "[ . 1 . 2]" 1
315 1 25 VAL H 1 25 VAL QG . . 3.190 2.105 1.987 2.225 . 0 0 "[ . 1 . 2]" 1
316 1 25 VAL H 1 33 GLY QA . . 4.760 3.976 3.683 4.191 . 0 0 "[ . 1 . 2]" 1
317 1 25 VAL HA 1 25 VAL QG . . 3.110 2.315 2.254 2.363 . 0 0 "[ . 1 . 2]" 1
318 1 25 VAL QG 1 26 CYS H . . 3.420 3.164 3.097 3.363 . 0 0 "[ . 1 . 2]" 1
319 1 25 VAL QG 1 26 CYS HA . . 5.440 3.848 3.701 4.031 . 0 0 "[ . 1 . 2]" 1
320 1 25 VAL QG 1 27 GLY H . . 4.740 4.203 3.959 4.698 . 0 0 "[ . 1 . 2]" 1
321 1 25 VAL QG 1 27 GLY HA3 . . 4.950 4.375 4.195 4.599 . 0 0 "[ . 1 . 2]" 1
322 1 25 VAL QG 1 33 GLY H . . 4.300 3.043 2.733 3.334 . 0 0 "[ . 1 . 2]" 1
323 1 26 CYS H 1 26 CYS QB . . 3.060 2.443 2.339 2.572 . 0 0 "[ . 1 . 2]" 1
324 1 26 CYS QB 1 33 GLY H . . 5.340 5.163 4.855 5.356 0.016 7 0 "[ . 1 . 2]" 1
325 1 27 GLY H 1 28 PRO QD . . 4.360 4.431 4.383 4.502 0.142 5 0 "[ . 1 . 2]" 1
326 1 27 GLY HA2 1 28 PRO QG . . 4.640 4.064 3.767 4.400 . 0 0 "[ . 1 . 2]" 1
327 1 27 GLY HA2 1 28 PRO QD . . 3.160 2.272 1.997 2.512 . 0 0 "[ . 1 . 2]" 1
328 1 27 GLY HA3 1 28 PRO QG . . 4.420 4.354 4.172 4.541 0.121 2 0 "[ . 1 . 2]" 1
329 1 28 PRO QD 1 29 ASN H . . 3.780 2.788 2.527 2.911 . 0 0 "[ . 1 . 2]" 1
330 1 29 ASN H 1 29 ASN QB . . 3.450 2.426 2.252 2.541 . 0 0 "[ . 1 . 2]" 1
331 1 29 ASN HA 1 29 ASN QD . . 4.570 3.784 2.699 4.154 . 0 0 "[ . 1 . 2]" 1
332 1 29 ASN QB 1 30 GLY H . . 4.240 3.419 3.145 3.552 . 0 0 "[ . 1 . 2]" 1
333 1 29 ASN QB 1 31 PHE H . . 3.890 2.929 2.508 3.170 . 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 9
_Distance_constraint_stats_list.Viol_count 165
_Distance_constraint_stats_list.Viol_total 147.415
_Distance_constraint_stats_list.Viol_max 0.136
_Distance_constraint_stats_list.Viol_rms 0.0295
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0409
_Distance_constraint_stats_list.Viol_average_violations_only 0.0447
_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 2 CYS 2.317 0.136 4 0 "[ . 1 . 2]"
1 14 CYS 2.742 0.115 12 0 "[ . 1 . 2]"
1 20 CYS 2.312 0.106 8 0 "[ . 1 . 2]"
1 24 CYS 2.317 0.136 4 0 "[ . 1 . 2]"
1 26 CYS 2.742 0.115 12 0 "[ . 1 . 2]"
1 32 CYS 2.312 0.106 8 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 2 CYS SG 1 24 CYS SG . . 2.000 2.032 2.025 2.052 0.052 19 0 "[ . 1 . 2]" 2
2 1 2 CYS SG 1 24 CYS CB . . 3.000 3.016 2.978 3.064 0.064 19 0 "[ . 1 . 2]" 2
3 1 2 CYS CB 1 24 CYS SG . . 3.000 3.063 3.009 3.136 0.136 4 0 "[ . 1 . 2]" 2
4 1 14 CYS SG 1 26 CYS SG . . 2.000 2.033 2.023 2.042 0.042 12 0 "[ . 1 . 2]" 2
5 1 14 CYS SG 1 26 CYS CB . . 3.000 3.072 3.003 3.115 0.115 12 0 "[ . 1 . 2]" 2
6 1 14 CYS CB 1 26 CYS SG . . 3.000 3.032 3.006 3.063 0.063 20 0 "[ . 1 . 2]" 2
7 1 20 CYS SG 1 32 CYS SG . . 2.000 2.037 2.016 2.054 0.054 17 0 "[ . 1 . 2]" 2
8 1 20 CYS SG 1 32 CYS CB . . 3.000 3.064 3.019 3.106 0.106 8 0 "[ . 1 . 2]" 2
9 1 20 CYS CB 1 32 CYS SG . . 3.000 3.010 2.975 3.073 0.073 7 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 6
_Distance_constraint_stats_list.Viol_count 100
_Distance_constraint_stats_list.Viol_total 236.515
_Distance_constraint_stats_list.Viol_max 0.263
_Distance_constraint_stats_list.Viol_rms 0.0758
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0985
_Distance_constraint_stats_list.Viol_average_violations_only 0.1183
_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 12 LEU 5.240 0.254 6 0 "[ . 1 . 2]"
1 15 SER 1.125 0.096 20 0 "[ . 1 . 2]"
1 19 ASP 1.125 0.096 20 0 "[ . 1 . 2]"
1 25 VAL 5.461 0.263 6 0 "[ . 1 . 2]"
1 32 CYS 5.240 0.254 6 0 "[ . 1 . 2]"
1 33 GLY 5.461 0.263 6 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 12 LEU O 1 32 CYS H . . 1.800 1.881 1.799 1.968 0.168 6 0 "[ . 1 . 2]" 3
2 1 12 LEU O 1 32 CYS N . . 2.700 2.881 2.808 2.954 0.254 6 0 "[ . 1 . 2]" 3
3 1 15 SER H 1 19 ASP OD2 . . 1.800 1.772 1.711 1.810 0.010 10 0 "[ . 1 . 2]" 3
4 1 15 SER N 1 19 ASP OD2 . . 2.700 2.755 2.690 2.796 0.096 20 0 "[ . 1 . 2]" 3
5 1 25 VAL O 1 33 GLY H . . 1.800 1.888 1.775 1.954 0.154 9 0 "[ . 1 . 2]" 3
6 1 25 VAL O 1 33 GLY N . . 2.700 2.883 2.740 2.963 0.263 6 0 "[ . 1 . 2]" 3
stop_
save_
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