NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
563540 |
2m4z   |
19030 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m4z
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 313
_Distance_constraint_stats_list.Viol_count 538
_Distance_constraint_stats_list.Viol_total 967.976
_Distance_constraint_stats_list.Viol_max 0.387
_Distance_constraint_stats_list.Viol_rms 0.0358
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0077
_Distance_constraint_stats_list.Viol_average_violations_only 0.0900
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 CYS 1.328 0.124 14 0 "[ . 1 . 2]"
1 3 LEU 12.646 0.285 5 0 "[ . 1 . 2]"
1 4 GLU 6.747 0.387 15 0 "[ . 1 . 2]"
1 5 ILE 4.285 0.256 16 0 "[ . 1 . 2]"
1 6 PHE 4.285 0.256 16 0 "[ . 1 . 2]"
1 7 LYS 1.255 0.109 10 0 "[ . 1 . 2]"
1 8 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 CYS 0.337 0.048 3 0 "[ . 1 . 2]"
1 10 ASN 0.026 0.014 14 0 "[ . 1 . 2]"
1 11 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 SER 0.019 0.014 14 0 "[ . 1 . 2]"
1 13 ASN 0.131 0.023 1 0 "[ . 1 . 2]"
1 14 ASP 0.501 0.052 14 0 "[ . 1 . 2]"
1 15 GLN 0.362 0.070 14 0 "[ . 1 . 2]"
1 16 CYS 9.781 0.285 5 0 "[ . 1 . 2]"
1 17 CYS 12.719 0.387 15 0 "[ . 1 . 2]"
1 18 LYS 1.773 0.111 7 0 "[ . 1 . 2]"
1 19 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 SER 2.450 0.138 5 0 "[ . 1 . 2]"
1 21 LYS 1.763 0.138 5 0 "[ . 1 . 2]"
1 22 LEU 0.146 0.031 10 0 "[ . 1 . 2]"
1 23 VAL 5.847 0.299 5 0 "[ . 1 . 2]"
1 24 CYS 1.781 0.090 20 0 "[ . 1 . 2]"
1 25 SER 0.011 0.011 13 0 "[ . 1 . 2]"
1 26 ARG 0.450 0.052 13 0 "[ . 1 . 2]"
1 27 LYS 6.329 0.190 13 0 "[ . 1 . 2]"
1 28 THR 0.019 0.008 17 0 "[ . 1 . 2]"
1 29 ARG 0.356 0.150 16 0 "[ . 1 . 2]"
1 30 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 CYS 9.110 0.299 5 0 "[ . 1 . 2]"
1 32 LYS 6.887 0.190 13 0 "[ . 1 . 2]"
1 33 TYR 0.154 0.022 12 0 "[ . 1 . 2]"
1 34 GLN 0.915 0.102 1 0 "[ . 1 . 2]"
1 35 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 22 LEU HA 1 32 LYS H . . 4.210 3.835 3.775 3.870 . 0 0 "[ . 1 . 2]" 1
2 1 22 LEU HA 1 23 VAL H . . 2.630 2.158 2.148 2.175 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS HA 1 3 LEU H . . 2.910 2.158 2.153 2.163 . 0 0 "[ . 1 . 2]" 1
4 1 30 ALA HA 1 31 CYS H . . 2.770 2.223 2.190 2.255 . 0 0 "[ . 1 . 2]" 1
5 1 9 CYS H 1 30 ALA HA . . 3.570 2.277 1.953 2.634 . 0 0 "[ . 1 . 2]" 1
6 1 23 VAL HA 1 24 CYS H . . 2.610 2.246 2.236 2.257 . 0 0 "[ . 1 . 2]" 1
7 1 9 CYS HA 1 10 ASN H . . 3.230 2.265 2.245 2.277 . 0 0 "[ . 1 . 2]" 1
8 1 24 CYS HA 1 32 LYS H . . 3.720 3.664 3.643 3.683 . 0 0 "[ . 1 . 2]" 1
9 1 14 ASP HA 1 16 CYS H . . 4.420 4.389 4.086 4.447 0.027 8 0 "[ . 1 . 2]" 1
10 1 33 TYR HA 1 34 GLN H . . 2.500 2.186 2.142 2.267 . 0 0 "[ . 1 . 2]" 1
11 1 13 ASN HA 1 14 ASP H . . 2.670 2.247 2.229 2.387 . 0 0 "[ . 1 . 2]" 1
12 1 17 CYS HA 1 18 LYS H . . 2.590 2.652 2.621 2.667 0.077 8 0 "[ . 1 . 2]" 1
13 1 3 LEU H 1 17 CYS HA . . 5.500 5.631 5.601 5.666 0.166 15 0 "[ . 1 . 2]" 1
14 1 8 ALA HA 1 31 CYS H . . 4.600 3.948 3.859 4.099 . 0 0 "[ . 1 . 2]" 1
15 1 8 ALA HA 1 9 CYS H . . 2.950 2.144 2.141 2.153 . 0 0 "[ . 1 . 2]" 1
16 1 32 LYS HA 1 33 TYR H . . 3.310 2.276 2.271 2.279 . 0 0 "[ . 1 . 2]" 1
17 1 7 LYS HA 1 8 ALA H . . 3.470 2.227 2.204 2.297 . 0 0 "[ . 1 . 2]" 1
18 1 24 CYS HA 1 27 LYS H . . 3.990 4.059 4.032 4.080 0.090 20 0 "[ . 1 . 2]" 1
19 1 3 LEU HA 1 5 ILE H . . 3.590 3.260 3.259 3.262 . 0 0 "[ . 1 . 2]" 1
20 1 3 LEU HA 1 4 GLU H . . 2.890 2.260 2.258 2.262 . 0 0 "[ . 1 . 2]" 1
21 1 17 CYS HA 1 20 SER H . . 5.500 4.962 4.907 4.988 . 0 0 "[ . 1 . 2]" 1
22 1 20 SER H 1 20 SER HB3 . . 3.740 3.167 2.366 3.594 . 0 0 "[ . 1 . 2]" 1
23 1 24 CYS H 1 24 CYS HB2 . . 3.480 3.452 3.390 3.506 0.026 3 0 "[ . 1 . 2]" 1
24 1 17 CYS H 1 17 CYS HB2 . . 3.040 2.092 2.086 2.101 . 0 0 "[ . 1 . 2]" 1
25 1 10 ASN H 1 10 ASN HB3 . . 3.620 3.507 3.463 3.573 . 0 0 "[ . 1 . 2]" 1
26 1 31 CYS HB2 1 32 LYS H . . 4.710 4.515 4.497 4.538 . 0 0 "[ . 1 . 2]" 1
27 1 19 SER H 1 19 SER HB2 . . 3.680 2.665 2.258 3.591 . 0 0 "[ . 1 . 2]" 1
28 1 2 CYS HB3 1 3 LEU H . . 3.310 3.299 3.271 3.331 0.021 5 0 "[ . 1 . 2]" 1
29 1 31 CYS H 1 31 CYS HB2 . . 3.180 2.432 2.412 2.460 . 0 0 "[ . 1 . 2]" 1
30 1 12 SER H 1 12 SER HB3 . . 4.160 3.287 2.467 3.723 . 0 0 "[ . 1 . 2]" 1
31 1 25 SER H 1 25 SER HB3 . . 4.100 2.625 2.295 3.447 . 0 0 "[ . 1 . 2]" 1
32 1 12 SER H 1 12 SER HB2 . . 4.160 2.618 2.285 3.631 . 0 0 "[ . 1 . 2]" 1
33 1 25 SER H 1 25 SER HB2 . . 4.100 2.638 2.144 3.598 . 0 0 "[ . 1 . 2]" 1
34 1 29 ARG H 1 29 ARG HD2 . . 3.990 3.348 1.945 4.019 0.029 15 0 "[ . 1 . 2]" 1
35 1 20 SER H 1 20 SER HB2 . . 3.740 2.946 2.584 3.583 . 0 0 "[ . 1 . 2]" 1
36 1 17 CYS HB2 1 20 SER H . . 3.710 3.726 3.676 3.784 0.074 12 0 "[ . 1 . 2]" 1
37 1 10 ASN HB3 1 10 ASN HD21 . . 3.060 2.625 2.171 3.067 0.007 12 0 "[ . 1 . 2]" 1
38 1 24 CYS H 1 24 CYS HB3 . . 2.880 2.436 2.430 2.446 . 0 0 "[ . 1 . 2]" 1
39 1 9 CYS HB2 1 10 ASN H . . 3.280 3.183 3.125 3.278 . 0 0 "[ . 1 . 2]" 1
40 1 10 ASN H 1 10 ASN HB2 . . 3.620 2.233 2.192 2.308 . 0 0 "[ . 1 . 2]" 1
41 1 17 CYS H 1 17 CYS HB3 . . 3.500 3.371 3.351 3.400 . 0 0 "[ . 1 . 2]" 1
42 1 16 CYS H 1 16 CYS HB3 . . 3.390 3.535 3.525 3.544 0.154 13 0 "[ . 1 . 2]" 1
43 1 16 CYS H 1 16 CYS HB2 . . 3.390 2.946 2.920 2.964 . 0 0 "[ . 1 . 2]" 1
44 1 23 VAL H 1 31 CYS HB3 . . 5.500 5.715 5.663 5.799 0.299 5 0 "[ . 1 . 2]" 1
45 1 15 GLN HG3 1 16 CYS H . . 4.580 4.253 3.848 4.459 . 0 0 "[ . 1 . 2]" 1
46 1 17 CYS HB3 1 18 LYS H . . 4.150 2.077 2.031 2.143 . 0 0 "[ . 1 . 2]" 1
47 1 17 CYS HB3 1 19 SER H . . 4.790 3.852 3.733 4.042 . 0 0 "[ . 1 . 2]" 1
48 1 14 ASP H 1 15 GLN HG3 . . 5.500 5.508 5.431 5.552 0.052 14 0 "[ . 1 . 2]" 1
49 1 9 CYS HB2 1 31 CYS H . . 4.180 4.149 3.904 4.228 0.048 3 0 "[ . 1 . 2]" 1
50 1 33 TYR H 1 33 TYR HB2 . . 3.570 3.165 2.158 3.592 0.022 12 0 "[ . 1 . 2]" 1
51 1 31 CYS H 1 31 CYS HB3 . . 3.580 2.957 2.919 2.988 . 0 0 "[ . 1 . 2]" 1
52 1 10 ASN HB2 1 10 ASN HD21 . . 3.060 2.561 2.152 3.028 . 0 0 "[ . 1 . 2]" 1
53 1 17 CYS HB3 1 20 SER H . . 3.550 2.480 2.437 2.550 . 0 0 "[ . 1 . 2]" 1
54 1 23 VAL HB 1 24 CYS H . . 4.060 3.987 3.966 4.011 . 0 0 "[ . 1 . 2]" 1
55 1 23 VAL H 1 23 VAL HB . . 3.420 2.887 2.864 2.904 . 0 0 "[ . 1 . 2]" 1
56 1 26 ARG H 1 26 ARG HG3 . . 2.780 2.405 2.256 2.647 . 0 0 "[ . 1 . 2]" 1
57 1 22 LEU HB2 1 23 VAL H . . 4.680 3.880 3.796 3.987 . 0 0 "[ . 1 . 2]" 1
58 1 22 LEU HB3 1 23 VAL H . . 4.680 4.001 3.974 4.032 . 0 0 "[ . 1 . 2]" 1
59 1 26 ARG H 1 26 ARG HG2 . . 3.560 3.480 3.294 3.612 0.052 13 0 "[ . 1 . 2]" 1
60 1 3 LEU HB2 1 16 CYS H . . 4.740 5.000 4.977 5.025 0.285 5 0 "[ . 1 . 2]" 1
61 1 32 LYS H 1 32 LYS HG2 . . 3.590 2.603 2.524 2.655 . 0 0 "[ . 1 . 2]" 1
62 1 3 LEU HG 1 16 CYS H . . 5.500 3.367 3.194 3.570 . 0 0 "[ . 1 . 2]" 1
63 1 23 VAL H 1 32 LYS HG2 . . 5.360 4.232 4.047 5.368 0.008 18 0 "[ . 1 . 2]" 1
64 1 18 LYS H 1 18 LYS HB2 . . 2.750 2.285 2.190 2.572 . 0 0 "[ . 1 . 2]" 1
65 1 34 GLN H 1 34 GLN HB2 . . 4.090 2.864 2.197 3.613 . 0 0 "[ . 1 . 2]" 1
66 1 34 GLN H 1 34 GLN HB3 . . 4.090 2.818 2.355 3.598 . 0 0 "[ . 1 . 2]" 1
67 1 3 LEU H 1 3 LEU HB3 . . 3.710 3.708 3.693 3.717 0.007 13 0 "[ . 1 . 2]" 1
68 1 3 LEU H 1 3 LEU HB2 . . 3.060 2.999 2.956 3.051 . 0 0 "[ . 1 . 2]" 1
69 1 32 LYS HG3 1 34 GLN H . . 5.480 5.523 5.460 5.582 0.102 1 0 "[ . 1 . 2]" 1
70 1 3 LEU H 1 3 LEU HG . . 3.170 1.984 1.918 2.034 . 0 0 "[ . 1 . 2]" 1
71 1 8 ALA MB 1 9 CYS H . . 5.020 3.312 3.259 3.392 . 0 0 "[ . 1 . 2]" 1
72 1 26 ARG HG3 1 27 LYS H . . 4.480 4.442 4.366 4.519 0.039 10 0 "[ . 1 . 2]" 1
73 1 3 LEU HB3 1 7 LYS H . . 4.060 2.481 2.387 2.590 . 0 0 "[ . 1 . 2]" 1
74 1 3 LEU HB2 1 7 LYS H . . 3.380 3.075 3.015 3.126 . 0 0 "[ . 1 . 2]" 1
75 1 28 THR H 1 28 THR HG1 . . 3.460 2.226 2.014 2.539 . 0 0 "[ . 1 . 2]" 1
76 1 18 LYS HB3 1 20 SER H . . 4.850 4.581 4.364 4.961 0.111 7 0 "[ . 1 . 2]" 1
77 1 22 LEU H 1 22 LEU HB2 . . 4.080 3.426 3.373 3.460 . 0 0 "[ . 1 . 2]" 1
78 1 22 LEU H 1 22 LEU HB3 . . 4.080 3.145 3.077 3.220 . 0 0 "[ . 1 . 2]" 1
79 1 22 LEU H 1 22 LEU HG . . 2.790 1.857 1.822 1.919 . 0 0 "[ . 1 . 2]" 1
80 1 20 SER H 1 22 LEU HG . . 5.240 4.734 4.616 4.924 . 0 0 "[ . 1 . 2]" 1
81 1 23 VAL MG2 1 24 CYS H . . 3.670 2.186 2.159 2.215 . 0 0 "[ . 1 . 2]" 1
82 1 3 LEU MD1 1 16 CYS H . . 4.620 3.013 2.853 3.229 . 0 0 "[ . 1 . 2]" 1
83 1 17 CYS H 1 22 LEU MD1 . . 3.310 1.834 1.808 1.946 . 0 0 "[ . 1 . 2]" 1
84 1 23 VAL MG1 1 32 LYS H . . 3.810 3.332 3.175 3.416 . 0 0 "[ . 1 . 2]" 1
85 1 23 VAL H 1 23 VAL MG1 . . 2.940 2.044 1.968 2.101 . 0 0 "[ . 1 . 2]" 1
86 1 3 LEU H 1 3 LEU MD1 . . 4.700 3.421 3.369 3.471 . 0 0 "[ . 1 . 2]" 1
87 1 3 LEU H 1 3 LEU MD2 . . 4.040 3.354 3.253 3.425 . 0 0 "[ . 1 . 2]" 1
88 1 23 VAL MG1 1 34 GLN H . . 4.520 3.473 2.802 4.051 . 0 0 "[ . 1 . 2]" 1
89 1 30 ALA MB 1 31 CYS H . . 3.140 2.883 2.808 2.961 . 0 0 "[ . 1 . 2]" 1
90 1 9 CYS H 1 30 ALA MB . . 5.500 3.883 3.586 4.183 . 0 0 "[ . 1 . 2]" 1
91 1 3 LEU MD1 1 31 CYS H . . 3.960 2.666 2.463 3.034 . 0 0 "[ . 1 . 2]" 1
92 1 7 LYS H 1 30 ALA MB . . 5.500 3.954 3.795 4.106 . 0 0 "[ . 1 . 2]" 1
93 1 28 THR H 1 30 ALA MB . . 5.490 4.686 4.545 4.862 . 0 0 "[ . 1 . 2]" 1
94 1 23 VAL MG1 1 27 LYS H . . 4.650 2.818 2.607 2.977 . 0 0 "[ . 1 . 2]" 1
95 1 5 ILE H 1 5 ILE HG13 . . 4.520 4.423 4.416 4.429 . 0 0 "[ . 1 . 2]" 1
96 1 5 ILE H 1 5 ILE MD . . 4.840 4.148 4.143 4.153 . 0 0 "[ . 1 . 2]" 1
97 1 29 ARG H 1 30 ALA MB . . 4.790 4.349 4.315 4.397 . 0 0 "[ . 1 . 2]" 1
98 1 30 ALA H 1 30 ALA MB . . 3.090 2.080 2.063 2.101 . 0 0 "[ . 1 . 2]" 1
99 1 6 PHE HE2 1 30 ALA MB . . 5.500 4.705 4.593 4.789 . 0 0 "[ . 1 . 2]" 1
100 1 5 ILE HG13 1 6 PHE HE1 . . 3.270 2.987 2.972 3.006 . 0 0 "[ . 1 . 2]" 1
101 1 5 ILE MD 1 6 PHE HE1 . . 4.720 4.238 4.183 4.272 . 0 0 "[ . 1 . 2]" 1
102 1 20 SER H 1 22 LEU MD1 . . 5.500 4.666 4.564 4.889 . 0 0 "[ . 1 . 2]" 1
103 1 20 SER H 1 22 LEU MD2 . . 5.500 4.939 4.855 4.988 . 0 0 "[ . 1 . 2]" 1
104 1 5 ILE HG12 1 6 PHE HE1 . . 4.040 3.979 3.950 4.001 . 0 0 "[ . 1 . 2]" 1
105 1 15 GLN H 1 16 CYS H . . 3.400 2.516 1.926 2.647 . 0 0 "[ . 1 . 2]" 1
106 1 27 LYS H 1 32 LYS H . . 5.500 5.643 5.554 5.690 0.190 13 0 "[ . 1 . 2]" 1
107 1 7 LYS H 1 31 CYS H . . 4.850 3.520 3.493 3.557 . 0 0 "[ . 1 . 2]" 1
108 1 13 ASN H 1 14 ASP H . . 4.170 4.153 3.885 4.193 0.023 1 0 "[ . 1 . 2]" 1
109 1 19 SER H 1 20 SER H . . 3.390 2.666 2.640 2.709 . 0 0 "[ . 1 . 2]" 1
110 1 23 VAL H 1 32 LYS H . . 3.670 3.171 3.149 3.192 . 0 0 "[ . 1 . 2]" 1
111 1 3 LEU H 1 17 CYS H . . 3.530 3.540 3.470 3.589 0.059 14 0 "[ . 1 . 2]" 1
112 1 31 CYS H 1 32 LYS H . . 4.600 4.374 4.350 4.394 . 0 0 "[ . 1 . 2]" 1
113 1 17 CYS H 1 22 LEU H . . 5.500 5.462 5.414 5.531 0.031 19 0 "[ . 1 . 2]" 1
114 1 22 LEU H 1 23 VAL H . . 4.510 4.348 4.298 4.386 . 0 0 "[ . 1 . 2]" 1
115 1 21 LYS H 1 22 LEU H . . 2.930 2.299 2.261 2.346 . 0 0 "[ . 1 . 2]" 1
116 1 20 SER HB3 1 22 LEU HG . . 3.530 2.468 1.932 3.459 . 0 0 "[ . 1 . 2]" 1
117 1 23 VAL MG1 1 34 GLN HA . . 3.900 3.257 2.482 3.687 . 0 0 "[ . 1 . 2]" 1
118 1 5 ILE MG 1 6 PHE HA . . 5.500 4.143 4.133 4.155 . 0 0 "[ . 1 . 2]" 1
119 1 6 PHE HA 1 30 ALA MB . . 3.200 2.704 2.631 2.765 . 0 0 "[ . 1 . 2]" 1
120 1 20 SER HB3 1 22 LEU MD2 . . 4.640 2.366 1.834 3.293 . 0 0 "[ . 1 . 2]" 1
121 1 30 ALA HA 1 31 CYS HB2 . . 5.500 4.125 4.108 4.150 . 0 0 "[ . 1 . 2]" 1
122 1 8 ALA HA 1 30 ALA HA . . 3.510 2.158 1.987 2.495 . 0 0 "[ . 1 . 2]" 1
123 1 20 SER HB2 1 22 LEU HG . . 3.530 2.148 2.016 2.261 . 0 0 "[ . 1 . 2]" 1
124 1 20 SER HB2 1 22 LEU MD2 . . 4.640 2.731 1.885 3.199 . 0 0 "[ . 1 . 2]" 1
125 1 3 LEU HG 1 31 CYS HB2 . . 3.760 3.913 3.864 3.997 0.237 1 0 "[ . 1 . 2]" 1
126 1 5 ILE HA 1 5 ILE HG13 . . 3.580 3.183 3.177 3.193 . 0 0 "[ . 1 . 2]" 1
127 1 3 LEU MD1 1 9 CYS HA . . 4.070 1.898 1.875 1.934 . 0 0 "[ . 1 . 2]" 1
128 1 8 ALA HA 1 30 ALA MB . . 3.910 2.866 2.520 3.338 . 0 0 "[ . 1 . 2]" 1
129 1 3 LEU MD1 1 15 GLN HG2 . . 5.500 3.992 3.874 4.099 . 0 0 "[ . 1 . 2]" 1
130 1 19 SER HA 1 20 SER H . . 3.530 3.434 3.421 3.456 . 0 0 "[ . 1 . 2]" 1
131 1 21 LYS HA 1 22 LEU H . . 3.500 3.432 3.423 3.449 . 0 0 "[ . 1 . 2]" 1
132 1 20 SER H 1 21 LYS HA . . 5.500 5.588 5.549 5.638 0.138 5 0 "[ . 1 . 2]" 1
133 1 22 LEU H 1 22 LEU MD2 . . 3.910 1.890 1.864 1.919 . 0 0 "[ . 1 . 2]" 1
134 1 5 ILE HB 1 6 PHE H . . 5.020 4.214 4.211 4.217 . 0 0 "[ . 1 . 2]" 1
135 1 5 ILE H 1 5 ILE HB . . 3.510 2.702 2.690 2.712 . 0 0 "[ . 1 . 2]" 1
136 1 3 LEU HG 1 4 GLU H . . 5.500 5.113 5.102 5.130 . 0 0 "[ . 1 . 2]" 1
137 1 3 LEU HG 1 7 LYS H . . 5.250 5.303 5.262 5.359 0.109 10 0 "[ . 1 . 2]" 1
138 1 4 GLU H 1 5 ILE HB . . 5.500 4.556 4.547 4.566 . 0 0 "[ . 1 . 2]" 1
139 1 6 PHE H 1 30 ALA MB . . 4.850 4.557 4.501 4.591 . 0 0 "[ . 1 . 2]" 1
140 1 5 ILE MD 1 6 PHE H . . 4.710 4.399 4.389 4.405 . 0 0 "[ . 1 . 2]" 1
141 1 3 LEU MD1 1 15 GLN H . . 4.940 4.063 3.071 4.217 . 0 0 "[ . 1 . 2]" 1
142 1 35 ILE H 1 35 ILE MD . . 5.500 3.344 1.929 4.094 . 0 0 "[ . 1 . 2]" 1
143 1 23 VAL MG2 1 27 LYS H . . 3.880 2.785 2.581 2.906 . 0 0 "[ . 1 . 2]" 1
144 1 23 VAL MG2 1 25 SER H . . 4.060 2.350 2.295 2.392 . 0 0 "[ . 1 . 2]" 1
145 1 3 LEU MD2 1 7 LYS H . . 5.450 4.103 3.994 4.218 . 0 0 "[ . 1 . 2]" 1
146 1 4 GLU H 1 5 ILE HA . . 4.880 4.844 4.840 4.849 . 0 0 "[ . 1 . 2]" 1
147 1 10 ASN HB3 1 12 SER H . . 4.590 2.921 2.803 3.054 . 0 0 "[ . 1 . 2]" 1
148 1 24 CYS HB2 1 25 SER H . . 4.360 4.241 4.213 4.270 . 0 0 "[ . 1 . 2]" 1
149 1 10 ASN HB2 1 12 SER H . . 4.590 4.491 4.398 4.604 0.014 14 0 "[ . 1 . 2]" 1
150 1 4 GLU HG3 1 5 ILE H . . 3.910 3.350 2.327 3.794 . 0 0 "[ . 1 . 2]" 1
151 1 4 GLU HG2 1 5 ILE H . . 3.910 2.620 2.337 3.808 . 0 0 "[ . 1 . 2]" 1
152 1 4 GLU H 1 4 GLU HG2 . . 3.900 2.264 2.179 2.836 . 0 0 "[ . 1 . 2]" 1
153 1 4 GLU H 1 4 GLU HG3 . . 3.900 3.578 2.469 3.845 . 0 0 "[ . 1 . 2]" 1
154 1 9 CYS H 1 9 CYS HB2 . . 4.160 3.507 3.460 3.539 . 0 0 "[ . 1 . 2]" 1
155 1 15 GLN H 1 15 GLN HG2 . . 4.110 3.605 3.031 3.930 . 0 0 "[ . 1 . 2]" 1
156 1 2 CYS H 1 2 CYS HB3 . . 3.900 3.591 3.555 3.598 . 0 0 "[ . 1 . 2]" 1
157 1 2 CYS HB3 1 17 CYS H . . 3.670 2.149 2.022 2.330 . 0 0 "[ . 1 . 2]" 1
158 1 2 CYS HB3 1 18 LYS H . . 5.460 5.352 5.332 5.405 . 0 0 "[ . 1 . 2]" 1
159 1 4 GLU HA 1 17 CYS H . . 5.500 5.837 5.817 5.887 0.387 15 0 "[ . 1 . 2]" 1
160 1 19 SER H 1 19 SER HB3 . . 3.680 3.104 2.420 3.592 . 0 0 "[ . 1 . 2]" 1
161 1 6 PHE HA 1 31 CYS H . . 4.330 3.242 3.063 3.390 . 0 0 "[ . 1 . 2]" 1
162 1 9 CYS H 1 29 ARG HA . . 4.980 4.286 4.136 4.449 . 0 0 "[ . 1 . 2]" 1
163 1 6 PHE HB3 1 7 LYS H . . 5.250 4.453 4.437 4.462 . 0 0 "[ . 1 . 2]" 1
164 1 6 PHE HB2 1 7 LYS H . . 5.250 4.600 4.597 4.603 . 0 0 "[ . 1 . 2]" 1
165 1 29 ARG H 1 29 ARG HD3 . . 3.990 2.932 1.949 4.044 0.054 5 0 "[ . 1 . 2]" 1
166 1 29 ARG HA 1 30 ALA H . . 3.480 3.438 3.423 3.458 . 0 0 "[ . 1 . 2]" 1
167 1 28 THR H 1 28 THR HB . . 3.870 3.134 3.081 3.179 . 0 0 "[ . 1 . 2]" 1
168 1 33 TYR H 1 33 TYR HB3 . . 3.570 2.741 2.356 3.503 . 0 0 "[ . 1 . 2]" 1
169 1 3 LEU MD1 1 10 ASN H . . 4.220 3.312 3.215 3.362 . 0 0 "[ . 1 . 2]" 1
170 1 31 CYS HB3 1 32 LYS H . . 3.930 3.977 3.932 4.029 0.099 5 0 "[ . 1 . 2]" 1
171 1 17 CYS HB2 1 18 LYS H . . 4.680 3.600 3.569 3.647 . 0 0 "[ . 1 . 2]" 1
172 1 24 CYS HB2 1 31 CYS H . . 3.720 3.681 3.532 3.785 0.065 15 0 "[ . 1 . 2]" 1
173 1 9 CYS HB3 1 31 CYS H . . 4.290 3.041 2.914 3.181 . 0 0 "[ . 1 . 2]" 1
174 1 18 LYS HB3 1 19 SER H . . 3.490 2.394 2.096 3.008 . 0 0 "[ . 1 . 2]" 1
175 1 23 VAL MG2 1 32 LYS H . . 5.360 4.916 4.881 4.944 . 0 0 "[ . 1 . 2]" 1
176 1 4 GLU HA 1 5 ILE H . . 3.530 3.416 3.415 3.417 . 0 0 "[ . 1 . 2]" 1
177 1 3 LEU MD2 1 7 LYS HA . . 5.500 4.681 4.485 4.806 . 0 0 "[ . 1 . 2]" 1
178 1 23 VAL HA 1 23 VAL MG2 . . 3.430 2.314 2.282 2.342 . 0 0 "[ . 1 . 2]" 1
179 1 4 GLU HA 1 22 LEU MD1 . . 2.890 2.685 2.537 2.773 . 0 0 "[ . 1 . 2]" 1
180 1 23 VAL MG1 1 26 ARG HA . . 5.500 4.733 4.656 4.844 . 0 0 "[ . 1 . 2]" 1
181 1 7 LYS HA 1 7 LYS HD3 . . 3.780 3.298 2.572 3.735 . 0 0 "[ . 1 . 2]" 1
182 1 16 CYS HB3 1 23 VAL HA . . 5.010 4.546 4.487 4.654 . 0 0 "[ . 1 . 2]" 1
183 1 2 CYS HA 1 2 CYS HB3 . . 3.010 2.341 2.332 2.362 . 0 0 "[ . 1 . 2]" 1
184 1 2 CYS HB3 1 17 CYS HA . . 3.430 3.494 3.466 3.554 0.124 14 0 "[ . 1 . 2]" 1
185 1 17 CYS HA 1 17 CYS HB2 . . 2.950 2.914 2.904 2.927 . 0 0 "[ . 1 . 2]" 1
186 1 33 TYR HA 1 34 GLN HA . . 4.480 4.346 4.315 4.414 . 0 0 "[ . 1 . 2]" 1
187 1 5 ILE HA 1 6 PHE HA . . 5.150 5.028 5.024 5.035 . 0 0 "[ . 1 . 2]" 1
188 1 3 LEU MD2 1 31 CYS HB2 . . 5.260 4.638 4.604 4.689 . 0 0 "[ . 1 . 2]" 1
189 1 6 PHE HA 1 31 CYS HB3 . . 4.460 4.332 4.224 4.413 . 0 0 "[ . 1 . 2]" 1
190 1 3 LEU HA 1 3 LEU HG . . 3.520 3.324 3.282 3.371 . 0 0 "[ . 1 . 2]" 1
191 1 18 LYS HA 1 18 LYS HB3 . . 2.810 2.641 2.425 2.754 . 0 0 "[ . 1 . 2]" 1
192 1 7 LYS HA 1 7 LYS HD2 . . 3.780 2.564 2.181 3.821 0.041 18 0 "[ . 1 . 2]" 1
193 1 28 THR HA 1 28 THR HG1 . . 2.970 2.920 2.810 2.978 0.008 17 0 "[ . 1 . 2]" 1
194 1 3 LEU HA 1 3 LEU MD2 . . 2.740 2.651 2.592 2.715 . 0 0 "[ . 1 . 2]" 1
195 1 28 THR HB 1 30 ALA MB . . 3.970 2.707 2.660 2.756 . 0 0 "[ . 1 . 2]" 1
196 1 7 LYS HA 1 30 ALA MB . . 4.560 3.507 3.204 3.812 . 0 0 "[ . 1 . 2]" 1
197 1 26 ARG HA 1 26 ARG HG2 . . 2.760 2.404 2.223 2.519 . 0 0 "[ . 1 . 2]" 1
198 1 5 ILE HA 1 5 ILE HB . . 2.920 2.426 2.422 2.429 . 0 0 "[ . 1 . 2]" 1
199 1 5 ILE HA 1 5 ILE MD . . 2.650 1.972 1.961 1.992 . 0 0 "[ . 1 . 2]" 1
200 1 5 ILE HA 1 5 ILE HG12 . . 3.860 3.691 3.688 3.694 . 0 0 "[ . 1 . 2]" 1
201 1 17 CYS HB2 1 22 LEU MD1 . . 3.530 1.983 1.911 2.139 . 0 0 "[ . 1 . 2]" 1
202 1 3 LEU MD1 1 9 CYS HB2 . . 3.600 2.043 1.940 2.144 . 0 0 "[ . 1 . 2]" 1
203 1 17 CYS HB3 1 22 LEU MD1 . . 3.770 3.495 3.415 3.680 . 0 0 "[ . 1 . 2]" 1
204 1 16 CYS HB3 1 22 LEU MD1 . . 3.910 2.470 2.317 2.585 . 0 0 "[ . 1 . 2]" 1
205 1 16 CYS HB2 1 22 LEU MD1 . . 3.910 3.875 3.792 3.941 0.031 10 0 "[ . 1 . 2]" 1
206 1 3 LEU HG 1 31 CYS HB3 . . 3.610 3.593 3.491 3.652 0.042 1 0 "[ . 1 . 2]" 1
207 1 15 GLN HA 1 15 GLN HG2 . . 2.650 2.328 2.226 2.720 0.070 14 0 "[ . 1 . 2]" 1
208 1 3 LEU MD1 1 31 CYS HB2 . . 3.810 1.980 1.893 2.068 . 0 0 "[ . 1 . 2]" 1
209 1 3 LEU HA 1 31 CYS HB3 . . 5.250 4.348 4.314 4.389 . 0 0 "[ . 1 . 2]" 1
210 1 14 ASP HA 1 15 GLN HG2 . . 5.500 5.048 4.309 5.421 . 0 0 "[ . 1 . 2]" 1
211 1 32 LYS HA 1 32 LYS HD2 . . 5.500 4.490 4.335 4.773 . 0 0 "[ . 1 . 2]" 1
212 1 32 LYS HA 1 32 LYS HD3 . . 5.500 5.321 5.017 5.522 0.022 15 0 "[ . 1 . 2]" 1
213 1 8 ALA MB 1 30 ALA HA . . 5.500 3.861 3.733 4.131 . 0 0 "[ . 1 . 2]" 1
214 1 23 VAL MG2 1 24 CYS HA . . 3.920 3.648 3.605 3.689 . 0 0 "[ . 1 . 2]" 1
215 1 17 CYS HA 1 22 LEU MD1 . . 4.870 4.054 4.028 4.155 . 0 0 "[ . 1 . 2]" 1
216 1 23 VAL MG1 1 24 CYS HA . . 5.090 3.865 3.796 4.011 . 0 0 "[ . 1 . 2]" 1
217 1 24 CYS HA 1 32 LYS HG2 . . 5.500 5.405 4.871 5.527 0.027 3 0 "[ . 1 . 2]" 1
218 1 16 CYS HB2 1 23 VAL HA . . 5.010 5.087 5.048 5.157 0.147 14 0 "[ . 1 . 2]" 1
219 1 23 VAL HA 1 24 CYS HB3 . . 4.990 4.159 4.117 4.212 . 0 0 "[ . 1 . 2]" 1
220 1 3 LEU HB2 1 4 GLU HA . . 5.500 4.595 4.575 4.609 . 0 0 "[ . 1 . 2]" 1
221 1 9 CYS HA 1 16 CYS H . . 5.500 4.761 4.647 4.890 . 0 0 "[ . 1 . 2]" 1
222 1 9 CYS H 1 29 ARG HB2 . . 4.980 3.904 3.258 4.659 . 0 0 "[ . 1 . 2]" 1
223 1 9 CYS H 1 29 ARG HB3 . . 4.980 4.129 3.176 4.992 0.012 1 0 "[ . 1 . 2]" 1
224 1 32 LYS HG3 1 33 TYR H . . 4.570 3.833 3.564 4.391 . 0 0 "[ . 1 . 2]" 1
225 1 3 LEU MD1 1 9 CYS H . . 4.850 3.255 3.215 3.303 . 0 0 "[ . 1 . 2]" 1
226 1 3 LEU MD2 1 9 CYS H . . 5.500 5.229 5.167 5.259 . 0 0 "[ . 1 . 2]" 1
227 1 24 CYS HA 1 31 CYS H . . 5.500 4.420 4.365 4.459 . 0 0 "[ . 1 . 2]" 1
228 1 7 LYS HA 1 31 CYS H . . 5.500 4.565 4.502 4.618 . 0 0 "[ . 1 . 2]" 1
229 1 7 LYS HD3 1 8 ALA H . . 5.270 4.695 2.465 5.185 . 0 0 "[ . 1 . 2]" 1
230 1 7 LYS HD2 1 8 ALA H . . 5.270 3.899 3.384 4.303 . 0 0 "[ . 1 . 2]" 1
231 1 3 LEU HG 1 31 CYS H . . 5.500 5.136 5.022 5.355 . 0 0 "[ . 1 . 2]" 1
232 1 34 GLN HB2 1 35 ILE H . . 5.500 3.381 2.266 4.443 . 0 0 "[ . 1 . 2]" 1
233 1 34 GLN HB3 1 35 ILE H . . 5.500 3.392 2.024 4.289 . 0 0 "[ . 1 . 2]" 1
234 1 13 ASN H 1 14 ASP HA . . 5.320 5.294 5.101 5.336 0.016 1 0 "[ . 1 . 2]" 1
235 1 5 ILE HB 1 6 PHE HE1 . . 5.500 5.714 5.669 5.756 0.256 16 0 "[ . 1 . 2]" 1
236 1 22 LEU H 1 33 TYR HA . . 4.830 3.274 3.170 3.476 . 0 0 "[ . 1 . 2]" 1
237 1 21 LYS HB2 1 22 LEU H . . 4.890 3.309 3.023 4.053 . 0 0 "[ . 1 . 2]" 1
238 1 21 LYS HB3 1 22 LEU H . . 4.890 3.849 3.044 4.206 . 0 0 "[ . 1 . 2]" 1
239 1 10 ASN HA 1 12 SER H . . 5.500 4.376 4.297 4.463 . 0 0 "[ . 1 . 2]" 1
240 1 3 LEU H 1 16 CYS QB . . 4.210 3.709 3.508 3.859 . 0 0 "[ . 1 . 2]" 1
241 1 3 LEU HA 1 4 GLU QG . . 4.510 4.184 4.132 4.313 . 0 0 "[ . 1 . 2]" 1
242 1 3 LEU HA 1 7 LYS QD . . 5.340 5.081 4.919 5.388 0.048 18 0 "[ . 1 . 2]" 1
243 1 3 LEU MD1 1 16 CYS QB . . 5.340 4.376 4.116 4.513 . 0 0 "[ . 1 . 2]" 1
244 1 4 GLU H 1 4 GLU QB . . 3.540 2.585 2.557 2.629 . 0 0 "[ . 1 . 2]" 1
245 1 4 GLU H 1 4 GLU QG . . 3.230 2.220 2.161 2.350 . 0 0 "[ . 1 . 2]" 1
246 1 4 GLU HA 1 4 GLU QB . . 2.560 2.176 2.174 2.179 . 0 0 "[ . 1 . 2]" 1
247 1 4 GLU HA 1 4 GLU QG . . 3.690 3.328 3.321 3.353 . 0 0 "[ . 1 . 2]" 1
248 1 4 GLU QB 1 5 ILE H . . 4.160 3.672 3.667 3.678 . 0 0 "[ . 1 . 2]" 1
249 1 4 GLU QG 1 5 ILE H . . 3.410 2.468 2.308 2.590 . 0 0 "[ . 1 . 2]" 1
250 1 4 GLU QG 1 5 ILE HB . . 4.110 3.402 3.293 3.445 . 0 0 "[ . 1 . 2]" 1
251 1 4 GLU QG 1 22 LEU MD1 . . 4.370 3.950 3.768 4.062 . 0 0 "[ . 1 . 2]" 1
252 1 6 PHE QB 1 6 PHE HE2 . . 4.530 4.297 4.295 4.298 . 0 0 "[ . 1 . 2]" 1
253 1 7 LYS HA 1 7 LYS QD . . 3.140 2.426 2.113 3.171 0.031 18 0 "[ . 1 . 2]" 1
254 1 7 LYS QD 1 8 ALA H . . 4.590 3.663 2.409 4.085 . 0 0 "[ . 1 . 2]" 1
255 1 9 CYS H 1 29 ARG QB . . 4.320 3.350 3.115 3.541 . 0 0 "[ . 1 . 2]" 1
256 1 10 ASN H 1 10 ASN QB . . 2.990 2.209 2.169 2.282 . 0 0 "[ . 1 . 2]" 1
257 1 10 ASN QB 1 10 ASN HD22 . . 3.520 3.215 3.214 3.217 . 0 0 "[ . 1 . 2]" 1
258 1 10 ASN QB 1 12 SER H . . 3.990 2.886 2.773 3.013 . 0 0 "[ . 1 . 2]" 1
259 1 10 ASN QB 1 13 ASN H . . 3.730 2.297 2.141 3.047 . 0 0 "[ . 1 . 2]" 1
260 1 10 ASN QB 1 14 ASP HA . . 5.340 4.553 2.828 4.715 . 0 0 "[ . 1 . 2]" 1
261 1 10 ASN HD21 1 13 ASN QB . . 3.380 2.158 1.930 2.566 . 0 0 "[ . 1 . 2]" 1
262 1 10 ASN HD22 1 13 ASN QB . . 3.900 3.384 3.184 3.880 . 0 0 "[ . 1 . 2]" 1
263 1 11 PRO QD 1 12 SER H . . 4.730 2.651 2.624 2.687 . 0 0 "[ . 1 . 2]" 1
264 1 12 SER H 1 12 SER QB . . 3.610 2.423 2.260 2.911 . 0 0 "[ . 1 . 2]" 1
265 1 12 SER HA 1 12 SER QB . . 2.560 2.383 2.185 2.478 . 0 0 "[ . 1 . 2]" 1
266 1 12 SER QB 1 13 ASN H . . 3.700 2.468 2.087 3.257 . 0 0 "[ . 1 . 2]" 1
267 1 12 SER QB 1 14 ASP H . . 5.340 4.953 4.729 5.323 . 0 0 "[ . 1 . 2]" 1
268 1 13 ASN H 1 13 ASN QB . . 2.990 2.242 2.100 2.682 . 0 0 "[ . 1 . 2]" 1
269 1 14 ASP H 1 14 ASP QB . . 2.890 2.355 2.135 2.644 . 0 0 "[ . 1 . 2]" 1
270 1 15 GLN QB 1 16 CYS H . . 4.230 2.166 1.997 2.812 . 0 0 "[ . 1 . 2]" 1
271 1 16 CYS QB 1 17 CYS H . . 3.330 2.760 2.743 2.810 . 0 0 "[ . 1 . 2]" 1
272 1 16 CYS QB 1 22 LEU MD1 . . 3.110 2.443 2.297 2.552 . 0 0 "[ . 1 . 2]" 1
273 1 16 CYS QB 1 23 VAL HA . . 4.410 4.244 4.207 4.302 . 0 0 "[ . 1 . 2]" 1
274 1 16 CYS QB 1 24 CYS H . . 5.340 4.744 4.655 4.828 . 0 0 "[ . 1 . 2]" 1
275 1 17 CYS H 1 20 SER QB . . 5.340 3.299 3.096 3.646 . 0 0 "[ . 1 . 2]" 1
276 1 17 CYS HB3 1 20 SER QB . . 3.030 2.315 2.025 2.509 . 0 0 "[ . 1 . 2]" 1
277 1 18 LYS H 1 18 LYS QD . . 3.000 2.680 2.526 3.088 0.088 7 0 "[ . 1 . 2]" 1
278 1 18 LYS H 1 20 SER QB . . 5.340 3.983 3.880 4.049 . 0 0 "[ . 1 . 2]" 1
279 1 18 LYS HA 1 18 LYS QD . . 2.650 2.505 2.048 2.669 0.019 18 0 "[ . 1 . 2]" 1
280 1 18 LYS QD 1 20 SER H . . 5.340 5.229 5.095 5.354 0.014 7 0 "[ . 1 . 2]" 1
281 1 19 SER H 1 19 SER QB . . 2.950 2.384 2.214 2.746 . 0 0 "[ . 1 . 2]" 1
282 1 19 SER H 1 20 SER QB . . 5.340 4.778 4.613 4.862 . 0 0 "[ . 1 . 2]" 1
283 1 19 SER QB 1 20 SER H . . 4.060 3.120 2.914 3.626 . 0 0 "[ . 1 . 2]" 1
284 1 20 SER H 1 20 SER QB . . 3.020 2.478 2.335 2.577 . 0 0 "[ . 1 . 2]" 1
285 1 20 SER QB 1 22 LEU H . . 3.790 2.646 2.568 2.788 . 0 0 "[ . 1 . 2]" 1
286 1 20 SER QB 1 22 LEU MD1 . . 3.100 2.325 2.226 2.488 . 0 0 "[ . 1 . 2]" 1
287 1 20 SER QB 1 22 LEU MD2 . . 3.770 1.872 1.821 1.903 . 0 0 "[ . 1 . 2]" 1
288 1 21 LYS HA 1 21 LYS QB . . 2.520 2.392 2.180 2.508 . 0 0 "[ . 1 . 2]" 1
289 1 21 LYS QB 1 22 LEU H . . 4.130 3.073 2.936 3.663 . 0 0 "[ . 1 . 2]" 1
290 1 22 LEU H 1 22 LEU QB . . 3.550 2.908 2.876 2.931 . 0 0 "[ . 1 . 2]" 1
291 1 22 LEU QB 1 23 VAL H . . 3.980 3.507 3.459 3.566 . 0 0 "[ . 1 . 2]" 1
292 1 24 CYS H 1 25 SER QB . . 4.940 3.763 3.645 4.215 . 0 0 "[ . 1 . 2]" 1
293 1 24 CYS HB3 1 25 SER QB . . 4.760 4.505 4.385 4.771 0.011 13 0 "[ . 1 . 2]" 1
294 1 26 ARG H 1 26 ARG QB . . 3.390 2.380 2.339 2.443 . 0 0 "[ . 1 . 2]" 1
295 1 26 ARG HA 1 26 ARG QB . . 2.420 2.436 2.411 2.456 0.036 10 0 "[ . 1 . 2]" 1
296 1 26 ARG QB 1 27 LYS HA . . 4.570 3.940 3.921 3.962 . 0 0 "[ . 1 . 2]" 1
297 1 27 LYS HA 1 32 LYS QD . . 5.340 5.441 5.361 5.528 0.188 18 0 "[ . 1 . 2]" 1
298 1 28 THR H 1 32 LYS QD . . 5.010 4.464 4.391 4.587 . 0 0 "[ . 1 . 2]" 1
299 1 29 ARG H 1 29 ARG QB . . 3.660 2.495 2.258 2.638 . 0 0 "[ . 1 . 2]" 1
300 1 29 ARG H 1 29 ARG QG . . 4.680 2.437 1.834 3.354 . 0 0 "[ . 1 . 2]" 1
301 1 29 ARG H 1 29 ARG QD . . 3.370 2.567 1.891 3.520 0.150 16 0 "[ . 1 . 2]" 1
302 1 29 ARG HA 1 29 ARG QB . . 2.480 2.299 2.173 2.475 . 0 0 "[ . 1 . 2]" 1
303 1 29 ARG HA 1 29 ARG QG . . 3.520 2.971 2.188 3.414 . 0 0 "[ . 1 . 2]" 1
304 1 29 ARG QD 1 29 ARG QG . . 2.350 2.044 2.004 2.083 . 0 0 "[ . 1 . 2]" 1
305 1 29 ARG QG 1 30 ALA H . . 5.340 3.607 2.267 4.724 . 0 0 "[ . 1 . 2]" 1
306 1 32 LYS H 1 32 LYS QB . . 3.690 3.026 2.946 3.226 . 0 0 "[ . 1 . 2]" 1
307 1 32 LYS QB 1 32 LYS QD . . 3.260 2.023 1.927 2.355 . 0 0 "[ . 1 . 2]" 1
308 1 32 LYS QB 1 33 TYR H . . 3.490 2.787 2.724 2.828 . 0 0 "[ . 1 . 2]" 1
309 1 32 LYS QD 1 33 TYR H . . 5.340 5.197 5.138 5.247 . 0 0 "[ . 1 . 2]" 1
310 1 33 TYR H 1 33 TYR QB . . 3.130 2.346 2.138 2.604 . 0 0 "[ . 1 . 2]" 1
311 1 33 TYR QB 1 34 GLN H . . 4.290 3.124 2.744 3.589 . 0 0 "[ . 1 . 2]" 1
312 1 34 GLN H 1 34 GLN QB . . 3.460 2.349 2.160 2.596 . 0 0 "[ . 1 . 2]" 1
313 1 34 GLN HA 1 34 GLN QG . . 3.720 2.782 2.152 3.415 . 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 13
_Distance_constraint_stats_list.Viol_count 172
_Distance_constraint_stats_list.Viol_total 1554.065
_Distance_constraint_stats_list.Viol_max 1.350
_Distance_constraint_stats_list.Viol_rms 0.4144
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2989
_Distance_constraint_stats_list.Viol_average_violations_only 0.4518
_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 3.574 0.103 19 0 "[ . 1 . 2]"
1 9 CYS 40.084 1.350 15 20 [*************-+*****]
1 16 CYS 27.101 0.993 10 20 [*********+***-******]
1 17 CYS 3.574 0.103 19 0 "[ . 1 . 2]"
1 24 CYS 38.106 0.993 10 20 [*********+**-*******]
1 31 CYS 42.967 1.350 15 20 [**-***********+*****]
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 17 CYS SG . . 2.000 1.999 1.997 2.002 0.002 20 0 "[ . 1 . 2]" 2
2 1 2 CYS SG 1 17 CYS CB . . 3.000 3.078 3.059 3.092 0.092 8 0 "[ . 1 . 2]" 2
3 1 2 CYS CB 1 17 CYS SG . . 3.000 3.101 3.094 3.103 0.103 19 0 "[ . 1 . 2]" 2
4 1 9 CYS SG 1 24 CYS SG . . 2.000 1.998 1.996 2.001 0.001 19 0 "[ . 1 . 2]" 2
5 1 9 CYS SG 1 24 CYS CB . . 3.000 3.101 3.086 3.103 0.103 16 0 "[ . 1 . 2]" 2
6 1 9 CYS CB 1 24 CYS SG . . 3.000 3.104 3.103 3.106 0.106 6 0 "[ . 1 . 2]" 2
7 1 16 CYS SG 1 31 CYS SG . . 2.000 2.000 1.996 2.014 0.014 18 0 "[ . 1 . 2]" 2
8 1 16 CYS SG 1 31 CYS CB . . 3.000 2.996 2.993 2.997 . 0 0 "[ . 1 . 2]" 2
9 1 16 CYS CB 1 31 CYS SG . . 3.000 2.999 2.996 3.008 0.008 18 0 "[ . 1 . 2]" 2
10 1 9 CYS SG 1 16 CYS SG . . 4.000 4.539 4.404 4.664 0.664 10 16 "[** ******+** -* ***2]" 2
11 1 9 CYS SG 1 31 CYS SG . . 4.000 5.260 5.181 5.350 1.350 15 20 [**-***********+*****] 2
12 1 16 CYS SG 1 24 CYS SG . . 4.000 4.814 4.669 4.993 0.993 10 20 [*********+**-*******] 2
13 1 24 CYS SG 1 31 CYS SG . . 4.000 4.886 4.800 4.987 0.987 15 20 [**-***********+*****] 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 8
_Distance_constraint_stats_list.Viol_count 80
_Distance_constraint_stats_list.Viol_total 175.252
_Distance_constraint_stats_list.Viol_max 0.305
_Distance_constraint_stats_list.Viol_rms 0.0959
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0548
_Distance_constraint_stats_list.Viol_average_violations_only 0.1095
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 6 PHE 5.955 0.305 12 0 "[ . 1 . 2]"
1 7 LYS 0.330 0.023 5 0 "[ . 1 . 2]"
1 23 VAL 2.477 0.080 16 0 "[ . 1 . 2]"
1 31 CYS 6.285 0.305 12 0 "[ . 1 . 2]"
1 32 LYS 2.477 0.080 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 23 VAL H 1 32 LYS O . . 2.000 2.071 2.063 2.080 0.080 16 0 "[ . 1 . 2]" 3
2 1 23 VAL N 1 32 LYS O . . 3.000 2.930 2.926 2.934 . 0 0 "[ . 1 . 2]" 3
3 1 23 VAL O 1 32 LYS H . . 2.000 2.052 2.048 2.056 0.056 1 0 "[ . 1 . 2]" 3
4 1 23 VAL O 1 32 LYS N . . 3.000 2.972 2.968 2.975 . 0 0 "[ . 1 . 2]" 3
5 1 6 PHE H 1 31 CYS O . . 2.000 2.298 2.290 2.305 0.305 12 0 "[ . 1 . 2]" 3
6 1 6 PHE N 1 31 CYS O . . 3.000 2.781 2.776 2.786 . 0 0 "[ . 1 . 2]" 3
7 1 7 LYS O 1 31 CYS H . . 2.000 2.017 2.012 2.023 0.023 5 0 "[ . 1 . 2]" 3
8 1 7 LYS O 1 31 CYS N . . 3.000 2.974 2.968 2.977 . 0 0 "[ . 1 . 2]" 3
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