NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
368529 |
1av3   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1av3
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 300
_Distance_constraint_stats_list.Viol_count 602
_Distance_constraint_stats_list.Viol_total 1793.156
_Distance_constraint_stats_list.Viol_max 1.960
_Distance_constraint_stats_list.Viol_rms 0.1087
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0149
_Distance_constraint_stats_list.Viol_average_violations_only 0.1489
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ARG 0.411 0.044 2 0 "[ . 1 . 2]"
1 3 ILE 70.201 1.960 3 20 [**+****************-]
1 4 HYP 69.423 1.960 3 20 [**+****************-]
1 5 ASN 0.331 0.070 2 0 "[ . 1 . 2]"
1 6 GLN 0.021 0.007 3 0 "[ . 1 . 2]"
1 7 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 GLN 1.649 0.111 2 0 "[ . 1 . 2]"
1 11 HIS 0.253 0.036 16 0 "[ . 1 . 2]"
1 12 LEU 0.536 0.053 10 0 "[ . 1 . 2]"
1 13 ASP 0.130 0.029 16 0 "[ . 1 . 2]"
1 14 ASP 1.171 0.075 17 0 "[ . 1 . 2]"
1 15 CYS 1.117 0.075 19 0 "[ . 1 . 2]"
1 16 CYS 0.365 0.042 13 0 "[ . 1 . 2]"
1 17 SER 1.357 0.076 14 0 "[ . 1 . 2]"
1 18 ARG 0.081 0.044 2 0 "[ . 1 . 2]"
1 19 LYS 1.864 0.109 7 0 "[ . 1 . 2]"
1 20 CYS 3.081 0.144 7 0 "[ . 1 . 2]"
1 21 ASN 1.107 0.077 10 0 "[ . 1 . 2]"
1 22 ARG 3.238 0.121 3 0 "[ . 1 . 2]"
1 23 PHE 1.675 0.092 15 0 "[ . 1 . 2]"
1 24 ASN 0.353 0.038 1 0 "[ . 1 . 2]"
1 25 LYS 2.135 0.079 2 0 "[ . 1 . 2]"
1 26 CYS 1.671 0.065 2 0 "[ . 1 . 2]"
1 27 VAL 1.195 0.045 19 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 CYS HA 1 2 ARG H 0.000 . 2.700 2.160 2.134 2.263 . 0 0 "[ . 1 . 2]" 1
2 1 1 CYS QB 1 2 ARG H 0.000 . 4.500 3.626 3.042 3.746 . 0 0 "[ . 1 . 2]" 1
3 1 2 ARG H 1 2 ARG QG 0.000 . 4.500 3.340 2.501 4.082 . 0 0 "[ . 1 . 2]" 1
4 1 2 ARG H 1 3 ILE H 0.000 . 6.000 4.629 4.559 4.676 . 0 0 "[ . 1 . 2]" 1
5 1 2 ARG H 1 14 ASP HB3 0.000 . 6.000 5.660 5.382 6.008 0.008 15 0 "[ . 1 . 2]" 1
6 1 2 ARG H 1 14 ASP HB2 0.000 . 6.000 4.050 3.777 4.399 . 0 0 "[ . 1 . 2]" 1
7 1 2 ARG H 1 15 CYS HA 0.000 . 3.500 2.961 2.765 3.321 . 0 0 "[ . 1 . 2]" 1
8 1 2 ARG H 1 16 CYS HA 0.000 . 6.000 3.929 3.598 4.196 . 0 0 "[ . 1 . 2]" 1
9 1 2 ARG HA 1 3 ILE H 0.000 . 3.500 2.248 2.133 2.341 . 0 0 "[ . 1 . 2]" 1
10 1 2 ARG HE 1 3 ILE H 0.000 . 6.000 4.320 1.395 6.007 0.007 20 0 "[ . 1 . 2]" 1
11 1 2 ARG QB 1 3 ILE H 0.000 . 7.000 3.039 2.349 3.786 . 0 0 "[ . 1 . 2]" 1
12 1 2 ARG QD 1 3 ILE H 0.000 . 6.000 3.491 2.308 4.703 . 0 0 "[ . 1 . 2]" 1
13 1 2 ARG QG 1 3 ILE H 0.000 . 4.500 3.247 2.174 4.068 . 0 0 "[ . 1 . 2]" 1
14 1 3 ILE H 1 3 ILE HB 0.000 . 3.500 3.548 3.535 3.567 0.067 9 0 "[ . 1 . 2]" 1
15 1 3 ILE H 1 3 ILE MD 0.000 . 4.200 3.492 1.862 3.628 . 0 0 "[ . 1 . 2]" 1
16 1 3 ILE H 1 3 ILE QG 0.000 . 3.700 1.953 1.827 2.176 . 0 0 "[ . 1 . 2]" 1
17 1 3 ILE H 1 3 ILE MG 0.000 . 4.200 2.344 1.937 2.953 . 0 0 "[ . 1 . 2]" 1
18 1 3 ILE H 1 4 HYP HD1 0.000 . 6.000 7.119 6.675 7.960 1.960 3 20 [**+****-************] 1
19 1 4 HYP HA 1 5 ASN H 0.000 . 2.700 2.257 2.175 2.382 . 0 0 "[ . 1 . 2]" 1
20 1 4 HYP HD1 1 5 ASN H 0.000 . 6.000 5.523 4.337 6.070 0.070 2 0 "[ . 1 . 2]" 1
21 1 5 ASN H 1 5 ASN HA 0.000 . 2.700 2.289 2.278 2.305 . 0 0 "[ . 1 . 2]" 1
22 1 5 ASN H 1 6 GLN H 0.000 . 3.500 3.022 2.878 3.171 . 0 0 "[ . 1 . 2]" 1
23 1 5 ASN H 1 26 CYS H 0.000 . 3.500 3.475 3.240 3.534 0.034 6 0 "[ . 1 . 2]" 1
24 1 5 ASN H 1 26 CYS HB3 0.000 . 3.500 3.145 2.868 3.517 0.017 6 0 "[ . 1 . 2]" 1
25 1 5 ASN H 1 26 CYS HB2 0.000 . 3.500 2.569 2.327 3.004 . 0 0 "[ . 1 . 2]" 1
26 1 3 ILE QG 1 6 GLN H 0.000 . 4.500 3.499 2.700 3.928 . 0 0 "[ . 1 . 2]" 1
27 1 3 ILE MD 1 6 GLN HE21 0.000 . 6.500 3.362 2.017 4.590 . 0 0 "[ . 1 . 2]" 1
28 1 3 ILE QG 1 6 GLN HE21 0.000 . 7.000 3.174 2.001 4.264 . 0 0 "[ . 1 . 2]" 1
29 1 3 ILE MG 1 6 GLN HE21 0.000 . 7.500 4.940 3.874 6.173 . 0 0 "[ . 1 . 2]" 1
30 1 3 ILE QG 1 6 GLN HE22 0.000 . 7.000 3.556 2.023 5.101 . 0 0 "[ . 1 . 2]" 1
31 1 3 ILE MG 1 6 GLN HE22 0.000 . 7.500 5.170 3.855 6.179 . 0 0 "[ . 1 . 2]" 1
32 1 4 HYP HA 1 6 GLN H 0.000 . 3.500 3.435 3.335 3.507 0.007 3 0 "[ . 1 . 2]" 1
33 1 5 ASN QB 1 6 GLN H 0.000 . 7.000 3.883 3.719 4.063 . 0 0 "[ . 1 . 2]" 1
34 1 5 ASN HA 1 6 GLN H 0.000 . 3.500 3.295 2.965 3.414 . 0 0 "[ . 1 . 2]" 1
35 1 6 GLN H 1 6 GLN QB 0.000 . 3.700 2.223 2.096 2.370 . 0 0 "[ . 1 . 2]" 1
36 1 6 GLN H 1 6 GLN QG 0.000 . 4.500 3.977 3.270 4.118 . 0 0 "[ . 1 . 2]" 1
37 1 6 GLN H 1 26 CYS HB3 0.000 . 5.000 3.540 3.344 3.846 . 0 0 "[ . 1 . 2]" 1
38 1 6 GLN H 1 26 CYS HB2 0.000 . 3.500 1.893 1.717 2.147 . 0 0 "[ . 1 . 2]" 1
39 1 6 GLN HA 1 7 LYS H 0.000 . 2.700 2.133 2.100 2.178 . 0 0 "[ . 1 . 2]" 1
40 1 6 GLN H 1 7 LYS H 0.000 . 6.000 4.531 4.372 4.601 . 0 0 "[ . 1 . 2]" 1
41 1 6 GLN QG 1 7 LYS H 0.000 . 4.500 2.785 2.359 3.860 . 0 0 "[ . 1 . 2]" 1
42 1 7 LYS H 1 7 LYS QB 0.000 . 3.700 2.189 2.064 2.363 . 0 0 "[ . 1 . 2]" 1
43 1 7 LYS H 1 7 LYS QG 0.000 . 4.500 3.442 2.345 4.089 . 0 0 "[ . 1 . 2]" 1
44 1 7 LYS H 1 8 CYS H 0.000 . 5.000 4.323 4.219 4.442 . 0 0 "[ . 1 . 2]" 1
45 1 7 LYS H 1 25 LYS HA 0.000 . 6.000 4.040 3.895 4.206 . 0 0 "[ . 1 . 2]" 1
46 1 7 LYS HA 1 8 CYS H 0.000 . 2.700 2.105 2.028 2.141 . 0 0 "[ . 1 . 2]" 1
47 1 7 LYS QB 1 8 CYS H 0.000 . 4.500 3.798 3.329 3.970 . 0 0 "[ . 1 . 2]" 1
48 1 7 LYS QD 1 8 CYS H 0.000 . 4.500 3.349 2.610 4.081 . 0 0 "[ . 1 . 2]" 1
49 1 7 LYS QG 1 8 CYS H 0.000 . 6.000 3.858 2.762 4.466 . 0 0 "[ . 1 . 2]" 1
50 1 8 CYS H 1 24 ASN HA 0.000 . 5.000 4.160 4.032 4.270 . 0 0 "[ . 1 . 2]" 1
51 1 8 CYS H 1 24 ASN QB 0.000 . 4.500 3.911 3.668 4.052 . 0 0 "[ . 1 . 2]" 1
52 1 8 CYS H 1 25 LYS HA 0.000 . 3.500 2.205 1.917 2.636 . 0 0 "[ . 1 . 2]" 1
53 1 8 CYS HA 1 9 PHE H 0.000 . 3.500 2.303 2.140 2.865 . 0 0 "[ . 1 . 2]" 1
54 1 8 CYS QB 1 9 PHE H 0.000 . 4.500 2.647 1.890 3.067 . 0 0 "[ . 1 . 2]" 1
55 1 9 PHE QD 1 12 LEU QB 0.000 . 8.500 3.735 2.042 5.825 . 0 0 "[ . 1 . 2]" 1
56 1 9 PHE QD 1 12 LEU QD 0.000 . 10.000 3.230 1.986 4.719 . 0 0 "[ . 1 . 2]" 1
57 1 9 PHE H 1 10 GLN H 0.000 . 5.000 4.536 4.371 4.586 . 0 0 "[ . 1 . 2]" 1
58 1 9 PHE HA 1 10 GLN H 0.000 . 3.500 2.196 2.118 2.347 . 0 0 "[ . 1 . 2]" 1
59 1 9 PHE QB 1 10 GLN H 0.000 . 4.500 2.944 2.506 3.462 . 0 0 "[ . 1 . 2]" 1
60 1 9 PHE QD 1 10 GLN H 0.000 . 7.200 3.490 2.084 4.351 . 0 0 "[ . 1 . 2]" 1
61 1 10 GLN H 1 10 GLN HA 0.000 . 2.700 2.777 2.728 2.811 0.111 2 0 "[ . 1 . 2]" 1
62 1 10 GLN H 1 10 GLN QB 0.000 . 3.700 2.483 2.225 2.800 . 0 0 "[ . 1 . 2]" 1
63 1 10 GLN H 1 10 GLN QG 0.000 . 3.700 2.549 1.831 3.241 . 0 0 "[ . 1 . 2]" 1
64 1 10 GLN H 1 10 GLN HE21 0.000 . 5.000 3.139 1.917 4.943 . 0 0 "[ . 1 . 2]" 1
65 1 10 GLN HA 1 10 GLN HE21 0.000 . 6.000 3.599 2.752 5.003 . 0 0 "[ . 1 . 2]" 1
66 1 10 GLN H 1 11 HIS H 0.000 . 3.500 2.690 2.480 2.935 . 0 0 "[ . 1 . 2]" 1
67 1 10 GLN HE21 1 22 ARG HA 0.000 . 5.000 4.361 2.867 5.030 0.030 10 0 "[ . 1 . 2]" 1
68 1 10 GLN HE22 1 22 ARG HA 0.000 . 6.000 4.116 2.948 5.476 . 0 0 "[ . 1 . 2]" 1
69 1 10 GLN HE22 1 24 ASN HA 0.000 . 6.000 3.195 1.794 5.920 . 0 0 "[ . 1 . 2]" 1
70 1 10 GLN HA 1 11 HIS H 0.000 . 3.500 3.432 3.355 3.503 0.003 19 0 "[ . 1 . 2]" 1
71 1 10 GLN QB 1 11 HIS H 0.000 . 4.500 2.832 2.203 3.530 . 0 0 "[ . 1 . 2]" 1
72 1 10 GLN QG 1 11 HIS H 0.000 . 6.000 4.036 2.161 4.614 . 0 0 "[ . 1 . 2]" 1
73 1 10 GLN QB 1 11 HIS HD2 0.000 . 6.000 3.971 2.090 5.419 . 0 0 "[ . 1 . 2]" 1
74 1 11 HIS H 1 11 HIS HD2 0.000 . 5.000 3.732 2.162 5.036 0.036 16 0 "[ . 1 . 2]" 1
75 1 11 HIS H 1 12 LEU H 0.000 . 3.500 2.365 1.968 2.689 . 0 0 "[ . 1 . 2]" 1
76 1 10 GLN HA 1 12 LEU H 0.000 . 5.000 4.661 3.893 5.023 0.023 13 0 "[ . 1 . 2]" 1
77 1 10 GLN H 1 12 LEU H 0.000 . 5.000 4.230 3.854 4.774 . 0 0 "[ . 1 . 2]" 1
78 1 11 HIS HA 1 12 LEU H 0.000 . 3.500 3.500 3.407 3.524 0.024 18 0 "[ . 1 . 2]" 1
79 1 11 HIS QB 1 12 LEU H 0.000 . 6.000 2.487 2.190 3.137 . 0 0 "[ . 1 . 2]" 1
80 1 12 LEU H 1 12 LEU HG 0.000 . 3.500 2.513 2.025 3.093 . 0 0 "[ . 1 . 2]" 1
81 1 12 LEU HA 1 13 ASP H 0.000 . 2.700 2.435 2.273 2.670 . 0 0 "[ . 1 . 2]" 1
82 1 12 LEU HG 1 13 ASP H 0.000 . 6.000 4.728 4.256 4.973 . 0 0 "[ . 1 . 2]" 1
83 1 12 LEU H 1 13 ASP H 0.000 . 3.500 3.436 3.140 3.529 0.029 16 0 "[ . 1 . 2]" 1
84 1 12 LEU QB 1 13 ASP H 0.000 . 4.500 3.900 3.860 3.989 . 0 0 "[ . 1 . 2]" 1
85 1 12 LEU QD 1 13 ASP H 0.000 . 7.500 4.285 4.038 4.553 . 0 0 "[ . 1 . 2]" 1
86 1 12 LEU HA 1 14 ASP H 0.000 . 5.000 4.805 4.385 5.053 0.053 10 0 "[ . 1 . 2]" 1
87 1 12 LEU QD 1 14 ASP H 0.000 . 8.500 4.991 3.764 5.631 . 0 0 "[ . 1 . 2]" 1
88 1 13 ASP HA 1 14 ASP H 0.000 . 5.000 2.174 2.092 2.271 . 0 0 "[ . 1 . 2]" 1
89 1 13 ASP QB 1 14 ASP H 0.000 . 6.000 3.814 3.619 4.007 . 0 0 "[ . 1 . 2]" 1
90 1 14 ASP H 1 14 ASP HB3 0.000 . 3.500 2.924 2.653 3.107 . 0 0 "[ . 1 . 2]" 1
91 1 14 ASP H 1 14 ASP HB2 0.000 . 3.500 3.548 3.516 3.575 0.075 17 0 "[ . 1 . 2]" 1
92 1 2 ARG QB 1 15 CYS H 0.000 . 6.000 3.675 3.274 4.133 . 0 0 "[ . 1 . 2]" 1
93 1 2 ARG QG 1 15 CYS H 0.000 . 7.000 5.086 4.725 5.771 . 0 0 "[ . 1 . 2]" 1
94 1 14 ASP HA 1 15 CYS H 0.000 . 3.500 3.242 3.009 3.388 . 0 0 "[ . 1 . 2]" 1
95 1 14 ASP HB2 1 15 CYS H 0.000 . 6.000 4.159 3.777 4.459 . 0 0 "[ . 1 . 2]" 1
96 1 15 CYS H 1 15 CYS HB3 0.000 . 3.500 3.524 3.461 3.555 0.055 17 0 "[ . 1 . 2]" 1
97 1 15 CYS H 1 15 CYS HB2 0.000 . 2.700 2.686 2.425 2.775 0.075 19 0 "[ . 1 . 2]" 1
98 1 15 CYS H 1 18 ARG HA 0.000 . 6.000 3.263 2.773 3.882 . 0 0 "[ . 1 . 2]" 1
99 1 15 CYS H 1 18 ARG H 0.000 . 5.000 4.084 3.749 4.540 . 0 0 "[ . 1 . 2]" 1
100 1 2 ARG H 1 16 CYS H 0.000 . 3.500 3.515 3.457 3.542 0.042 13 0 "[ . 1 . 2]" 1
101 1 2 ARG QB 1 16 CYS H 0.000 . 7.000 3.573 3.153 3.743 . 0 0 "[ . 1 . 2]" 1
102 1 2 ARG QG 1 16 CYS H 0.000 . 7.000 5.207 4.616 5.515 . 0 0 "[ . 1 . 2]" 1
103 1 3 ILE HA 1 16 CYS H 0.000 . 5.000 4.194 4.022 4.656 . 0 0 "[ . 1 . 2]" 1
104 1 15 CYS HA 1 16 CYS H 0.000 . 3.500 2.261 2.190 2.422 . 0 0 "[ . 1 . 2]" 1
105 1 15 CYS H 1 16 CYS H 0.000 . 6.000 4.596 4.568 4.639 . 0 0 "[ . 1 . 2]" 1
106 1 15 CYS HB3 1 16 CYS H 0.000 . 3.500 2.597 2.345 2.881 . 0 0 "[ . 1 . 2]" 1
107 1 15 CYS HB2 1 16 CYS H 0.000 . 5.000 3.483 3.293 3.826 . 0 0 "[ . 1 . 2]" 1
108 1 16 CYS H 1 16 CYS HB3 0.000 . 3.500 2.883 2.841 2.929 . 0 0 "[ . 1 . 2]" 1
109 1 16 CYS H 1 16 CYS HB2 0.000 . 3.500 2.205 2.148 2.274 . 0 0 "[ . 1 . 2]" 1
110 1 16 CYS H 1 17 SER H 0.000 . 3.500 2.382 2.181 2.549 . 0 0 "[ . 1 . 2]" 1
111 1 16 CYS H 1 18 ARG H 0.000 . 6.000 3.533 3.426 3.655 . 0 0 "[ . 1 . 2]" 1
112 1 15 CYS HB3 1 17 SER H 0.000 . 3.500 2.788 2.526 3.136 . 0 0 "[ . 1 . 2]" 1
113 1 15 CYS HB2 1 17 SER H 0.000 . 3.500 3.093 2.874 3.442 . 0 0 "[ . 1 . 2]" 1
114 1 16 CYS HA 1 17 SER H 0.000 . 3.500 3.463 3.430 3.493 . 0 0 "[ . 1 . 2]" 1
115 1 16 CYS HB3 1 17 SER H 0.000 . 3.500 2.723 2.577 2.826 . 0 0 "[ . 1 . 2]" 1
116 1 16 CYS HB2 1 17 SER H 0.000 . 3.500 3.472 3.426 3.514 0.014 4 0 "[ . 1 . 2]" 1
117 1 17 SER H 1 17 SER HB3 0.000 . 2.700 2.596 2.388 2.694 . 0 0 "[ . 1 . 2]" 1
118 1 17 SER H 1 17 SER HB2 0.000 . 3.500 3.566 3.560 3.576 0.076 14 0 "[ . 1 . 2]" 1
119 1 17 SER H 1 18 ARG H 0.000 . 2.700 2.310 2.177 2.512 . 0 0 "[ . 1 . 2]" 1
120 1 17 SER H 1 18 ARG QG 0.000 . 7.000 4.969 4.109 6.027 . 0 0 "[ . 1 . 2]" 1
121 1 17 SER H 1 19 LYS H 0.000 . 5.000 3.791 3.669 3.937 . 0 0 "[ . 1 . 2]" 1
122 1 1 CYS QB 1 18 ARG H 0.000 . 7.000 5.585 5.349 5.782 . 0 0 "[ . 1 . 2]" 1
123 1 2 ARG H 1 18 ARG H 0.000 . 6.000 5.828 5.577 6.044 0.044 2 0 "[ . 1 . 2]" 1
124 1 15 CYS HB3 1 18 ARG H 0.000 . 3.500 3.228 2.536 3.515 0.015 12 0 "[ . 1 . 2]" 1
125 1 15 CYS HB2 1 18 ARG H 0.000 . 3.500 2.188 1.972 2.529 . 0 0 "[ . 1 . 2]" 1
126 1 16 CYS HA 1 18 ARG H 0.000 . 5.000 3.766 3.487 3.980 . 0 0 "[ . 1 . 2]" 1
127 1 17 SER HA 1 18 ARG H 0.000 . 3.500 3.319 3.214 3.400 . 0 0 "[ . 1 . 2]" 1
128 1 18 ARG H 1 18 ARG HA 0.000 . 2.700 2.308 2.286 2.319 . 0 0 "[ . 1 . 2]" 1
129 1 18 ARG H 1 18 ARG QG 0.000 . 4.500 3.197 2.542 3.912 . 0 0 "[ . 1 . 2]" 1
130 1 18 ARG H 1 19 LYS H 0.000 . 3.500 2.667 2.527 2.888 . 0 0 "[ . 1 . 2]" 1
131 1 15 CYS HB3 1 19 LYS H 0.000 . 3.500 3.495 3.351 3.521 0.021 16 0 "[ . 1 . 2]" 1
132 1 15 CYS HB2 1 19 LYS H 0.000 . 3.500 2.307 2.098 2.849 . 0 0 "[ . 1 . 2]" 1
133 1 17 SER HA 1 19 LYS H 0.000 . 6.000 4.415 4.095 4.616 . 0 0 "[ . 1 . 2]" 1
134 1 17 SER HB3 1 19 LYS H 0.000 . 5.000 4.383 4.092 4.568 . 0 0 "[ . 1 . 2]" 1
135 1 17 SER HB2 1 19 LYS H 0.000 . 5.000 3.677 3.080 4.023 . 0 0 "[ . 1 . 2]" 1
136 1 18 ARG HA 1 19 LYS H 0.000 . 3.500 2.926 2.809 3.202 . 0 0 "[ . 1 . 2]" 1
137 1 18 ARG QB 1 19 LYS H 0.000 . 7.000 3.815 3.495 4.051 . 0 0 "[ . 1 . 2]" 1
138 1 19 LYS H 1 19 LYS HB3 0.000 . 3.500 3.577 3.547 3.609 0.109 7 0 "[ . 1 . 2]" 1
139 1 19 LYS H 1 19 LYS HB2 0.000 . 3.500 2.439 2.324 2.541 . 0 0 "[ . 1 . 2]" 1
140 1 19 LYS H 1 19 LYS QG 0.000 . 4.500 3.363 3.026 3.513 . 0 0 "[ . 1 . 2]" 1
141 1 19 LYS H 1 27 VAL HB 0.000 . 6.000 4.129 3.660 4.367 . 0 0 "[ . 1 . 2]" 1
142 1 19 LYS H 1 27 VAL QG 0.000 . 8.500 4.383 4.137 4.500 . 0 0 "[ . 1 . 2]" 1
143 1 19 LYS HA 1 20 CYS H 0.000 . 2.700 2.137 2.113 2.168 . 0 0 "[ . 1 . 2]" 1
144 1 19 LYS H 1 20 CYS H 0.000 . 5.000 4.272 4.188 4.404 . 0 0 "[ . 1 . 2]" 1
145 1 19 LYS HB3 1 20 CYS H 0.000 . 3.500 3.493 3.262 3.522 0.022 13 0 "[ . 1 . 2]" 1
146 1 19 LYS HB2 1 20 CYS H 0.000 . 5.000 4.429 4.316 4.458 . 0 0 "[ . 1 . 2]" 1
147 1 19 LYS QG 1 20 CYS H 0.000 . 6.000 3.921 3.663 4.384 . 0 0 "[ . 1 . 2]" 1
148 1 20 CYS H 1 20 CYS HB3 0.000 . 3.500 3.623 3.607 3.644 0.144 7 0 "[ . 1 . 2]" 1
149 1 20 CYS H 1 20 CYS HB2 0.000 . 2.700 2.438 2.407 2.491 . 0 0 "[ . 1 . 2]" 1
150 1 20 CYS H 1 27 VAL QG 0.000 . 8.500 3.674 3.533 3.857 . 0 0 "[ . 1 . 2]" 1
151 1 20 CYS H 1 21 ASN H 0.000 . 6.000 4.163 4.076 4.288 . 0 0 "[ . 1 . 2]" 1
152 1 20 CYS HA 1 21 ASN H 0.000 . 2.700 2.145 2.124 2.200 . 0 0 "[ . 1 . 2]" 1
153 1 20 CYS HB2 1 21 ASN H 0.000 . 5.000 4.378 4.269 4.429 . 0 0 "[ . 1 . 2]" 1
154 1 21 ASN H 1 21 ASN HD21 0.000 . 5.000 3.327 1.617 4.235 . 0 0 "[ . 1 . 2]" 1
155 1 21 ASN H 1 21 ASN HD22 0.000 . 6.000 3.705 3.049 4.305 . 0 0 "[ . 1 . 2]" 1
156 1 21 ASN H 1 22 ARG H 0.000 . 6.000 4.537 4.442 4.627 . 0 0 "[ . 1 . 2]" 1
157 1 21 ASN H 1 23 PHE H 0.000 . 6.000 4.567 4.438 4.658 . 0 0 "[ . 1 . 2]" 1
158 1 21 ASN H 1 24 ASN HA 0.000 . 6.000 5.026 4.871 5.132 . 0 0 "[ . 1 . 2]" 1
159 1 21 ASN H 1 24 ASN H 0.000 . 5.000 4.914 4.790 5.012 0.012 10 0 "[ . 1 . 2]" 1
160 1 21 ASN H 1 25 LYS H 0.000 . 3.500 3.505 3.358 3.534 0.034 4 0 "[ . 1 . 2]" 1
161 1 21 ASN H 1 25 LYS HB3 0.000 . 6.000 4.981 4.691 5.083 . 0 0 "[ . 1 . 2]" 1
162 1 21 ASN H 1 25 LYS HB2 0.000 . 5.000 4.641 4.319 4.778 . 0 0 "[ . 1 . 2]" 1
163 1 21 ASN HD22 1 25 LYS HB3 0.000 . 3.500 3.024 2.384 3.505 0.005 7 0 "[ . 1 . 2]" 1
164 1 21 ASN HD22 1 25 LYS HB2 0.000 . 3.500 2.140 1.725 2.810 . 0 0 "[ . 1 . 2]" 1
165 1 21 ASN HD22 1 25 LYS QG 0.000 . 7.000 4.135 3.676 4.776 . 0 0 "[ . 1 . 2]" 1
166 1 21 ASN H 1 26 CYS HA 0.000 . 3.500 3.502 3.479 3.534 0.034 2 0 "[ . 1 . 2]" 1
167 1 21 ASN H 1 27 VAL H 0.000 . 5.000 4.399 4.306 4.571 . 0 0 "[ . 1 . 2]" 1
168 1 21 ASN H 1 27 VAL QG 0.000 . 6.000 2.073 1.913 2.327 . 0 0 "[ . 1 . 2]" 1
169 1 21 ASN HD21 1 27 VAL QG 0.000 . 6.000 3.470 2.593 3.958 . 0 0 "[ . 1 . 2]" 1
170 1 21 ASN HD22 1 27 VAL QG 0.000 . 6.000 3.985 3.891 4.100 . 0 0 "[ . 1 . 2]" 1
171 1 21 ASN HA 1 22 ARG H 0.000 . 2.700 2.528 2.439 2.631 . 0 0 "[ . 1 . 2]" 1
172 1 21 ASN QB 1 22 ARG H 0.000 . 3.700 2.032 1.931 2.155 . 0 0 "[ . 1 . 2]" 1
173 1 21 ASN HD21 1 22 ARG H 0.000 . 5.000 4.160 3.529 4.812 . 0 0 "[ . 1 . 2]" 1
174 1 21 ASN HD22 1 22 ARG H 0.000 . 5.000 5.036 5.003 5.077 0.077 10 0 "[ . 1 . 2]" 1
175 1 22 ARG HB2 1 22 ARG HE 0.000 . 5.000 3.545 2.413 4.711 . 0 0 "[ . 1 . 2]" 1
176 1 22 ARG H 1 22 ARG HA 0.000 . 2.700 2.786 2.756 2.821 0.121 3 0 "[ . 1 . 2]" 1
177 1 22 ARG H 1 22 ARG HB3 0.000 . 2.700 2.495 2.369 2.705 0.005 19 0 "[ . 1 . 2]" 1
178 1 22 ARG H 1 22 ARG HB2 0.000 . 3.500 3.535 3.529 3.546 0.046 3 0 "[ . 1 . 2]" 1
179 1 22 ARG H 1 22 ARG QD 0.000 . 6.000 3.834 2.586 4.163 . 0 0 "[ . 1 . 2]" 1
180 1 22 ARG H 1 22 ARG QG 0.000 . 4.500 2.092 1.976 2.460 . 0 0 "[ . 1 . 2]" 1
181 1 22 ARG H 1 23 PHE H 0.000 . 3.500 2.742 2.617 2.936 . 0 0 "[ . 1 . 2]" 1
182 1 22 ARG H 1 27 VAL QG 0.000 . 8.500 4.689 4.517 4.883 . 0 0 "[ . 1 . 2]" 1
183 1 21 ASN QB 1 23 PHE H 0.000 . 6.000 2.936 2.653 3.472 . 0 0 "[ . 1 . 2]" 1
184 1 21 ASN HD21 1 23 PHE H 0.000 . 5.000 3.240 1.881 4.450 . 0 0 "[ . 1 . 2]" 1
185 1 21 ASN QB 1 23 PHE QD 0.000 . 8.500 3.272 2.337 4.777 . 0 0 "[ . 1 . 2]" 1
186 1 22 ARG HA 1 23 PHE H 0.000 . 3.500 3.417 3.335 3.503 0.003 18 0 "[ . 1 . 2]" 1
187 1 22 ARG HB3 1 23 PHE H 0.000 . 5.000 4.214 4.126 4.323 . 0 0 "[ . 1 . 2]" 1
188 1 22 ARG HB2 1 23 PHE H 0.000 . 5.000 4.079 3.826 4.261 . 0 0 "[ . 1 . 2]" 1
189 1 22 ARG QG 1 23 PHE H 0.000 . 6.000 2.457 2.125 2.765 . 0 0 "[ . 1 . 2]" 1
190 1 22 ARG QD 1 23 PHE HZ 0.000 . 6.000 3.345 2.563 4.842 . 0 0 "[ . 1 . 2]" 1
191 1 22 ARG QG 1 23 PHE HZ 0.000 . 7.000 3.993 3.282 5.617 . 0 0 "[ . 1 . 2]" 1
192 1 22 ARG HB3 1 23 PHE QD 0.000 . 8.500 5.215 4.475 5.666 . 0 0 "[ . 1 . 2]" 1
193 1 22 ARG HB2 1 23 PHE QD 0.000 . 7.500 4.797 3.318 5.253 . 0 0 "[ . 1 . 2]" 1
194 1 22 ARG QD 1 23 PHE QD 0.000 . 8.500 3.680 2.413 4.754 . 0 0 "[ . 1 . 2]" 1
195 1 22 ARG QG 1 23 PHE QD 0.000 . 7.500 2.721 2.124 3.103 . 0 0 "[ . 1 . 2]" 1
196 1 22 ARG QD 1 23 PHE QE 0.000 . 7.500 2.914 2.372 4.025 . 0 0 "[ . 1 . 2]" 1
197 1 22 ARG QG 1 23 PHE QE 0.000 . 7.500 3.056 2.734 3.743 . 0 0 "[ . 1 . 2]" 1
198 1 23 PHE H 1 23 PHE HB3 0.000 . 3.500 3.568 3.495 3.592 0.092 15 0 "[ . 1 . 2]" 1
199 1 23 PHE H 1 23 PHE HB2 0.000 . 2.700 2.401 2.209 2.615 . 0 0 "[ . 1 . 2]" 1
200 1 23 PHE H 1 24 ASN HA 0.000 . 5.000 4.663 4.589 4.762 . 0 0 "[ . 1 . 2]" 1
201 1 23 PHE H 1 25 LYS H 0.000 . 3.500 3.504 3.388 3.536 0.036 17 0 "[ . 1 . 2]" 1
202 1 23 PHE QD 1 25 LYS HB3 0.000 . 8.500 5.490 4.980 5.997 . 0 0 "[ . 1 . 2]" 1
203 1 23 PHE QD 1 27 VAL QG 0.000 . 11.000 5.292 4.474 6.560 . 0 0 "[ . 1 . 2]" 1
204 1 10 GLN HE22 1 24 ASN H 0.000 . 6.000 3.803 2.717 5.433 . 0 0 "[ . 1 . 2]" 1
205 1 22 ARG HA 1 24 ASN H 0.000 . 3.500 3.345 3.256 3.470 . 0 0 "[ . 1 . 2]" 1
206 1 22 ARG H 1 24 ASN H 0.000 . 5.000 4.330 4.231 4.417 . 0 0 "[ . 1 . 2]" 1
207 1 23 PHE HA 1 24 ASN H 0.000 . 3.500 3.086 3.003 3.149 . 0 0 "[ . 1 . 2]" 1
208 1 23 PHE H 1 24 ASN H 0.000 . 2.700 2.580 2.468 2.695 . 0 0 "[ . 1 . 2]" 1
209 1 23 PHE HB3 1 24 ASN H 0.000 . 6.000 4.364 4.148 4.462 . 0 0 "[ . 1 . 2]" 1
210 1 24 ASN H 1 24 ASN HA 0.000 . 2.700 2.312 2.300 2.330 . 0 0 "[ . 1 . 2]" 1
211 1 24 ASN H 1 25 LYS H 0.000 . 2.700 2.690 2.606 2.720 0.020 9 0 "[ . 1 . 2]" 1
212 1 24 ASN H 1 25 LYS QG 0.000 . 7.000 4.982 4.778 5.158 . 0 0 "[ . 1 . 2]" 1
213 1 21 ASN HA 1 25 LYS H 0.000 . 6.000 5.191 5.105 5.270 . 0 0 "[ . 1 . 2]" 1
214 1 21 ASN QB 1 25 LYS H 0.000 . 7.000 4.468 4.389 4.646 . 0 0 "[ . 1 . 2]" 1
215 1 21 ASN HD22 1 25 LYS H 0.000 . 5.000 2.971 1.773 3.970 . 0 0 "[ . 1 . 2]" 1
216 1 23 PHE HB3 1 25 LYS H 0.000 . 5.000 4.361 3.893 4.640 . 0 0 "[ . 1 . 2]" 1
217 1 23 PHE HB2 1 25 LYS H 0.000 . 5.000 3.433 3.268 3.680 . 0 0 "[ . 1 . 2]" 1
218 1 24 ASN HA 1 25 LYS H 0.000 . 2.700 2.700 2.606 2.738 0.038 1 0 "[ . 1 . 2]" 1
219 1 24 ASN QB 1 25 LYS H 0.000 . 6.000 3.840 3.815 3.870 . 0 0 "[ . 1 . 2]" 1
220 1 25 LYS H 1 25 LYS HB3 0.000 . 3.500 3.561 3.538 3.579 0.079 2 0 "[ . 1 . 2]" 1
221 1 25 LYS H 1 25 LYS HB2 0.000 . 2.700 2.446 2.377 2.501 . 0 0 "[ . 1 . 2]" 1
222 1 25 LYS H 1 25 LYS QG 0.000 . 4.500 3.422 3.287 3.529 . 0 0 "[ . 1 . 2]" 1
223 1 25 LYS H 1 27 VAL QG 0.000 . 8.500 4.764 4.575 5.099 . 0 0 "[ . 1 . 2]" 1
224 1 4 HYP HA 1 26 CYS H 0.000 . 5.000 4.532 4.318 4.664 . 0 0 "[ . 1 . 2]" 1
225 1 5 ASN HA 1 26 CYS H 0.000 . 3.500 3.037 2.827 3.215 . 0 0 "[ . 1 . 2]" 1
226 1 6 GLN HA 1 26 CYS H 0.000 . 6.000 4.025 3.929 4.189 . 0 0 "[ . 1 . 2]" 1
227 1 6 GLN H 1 26 CYS H 0.000 . 3.500 2.706 2.011 3.195 . 0 0 "[ . 1 . 2]" 1
228 1 6 GLN QB 1 26 CYS H 0.000 . 6.000 3.641 3.436 3.923 . 0 0 "[ . 1 . 2]" 1
229 1 7 LYS H 1 26 CYS H 0.000 . 6.000 4.482 4.372 4.726 . 0 0 "[ . 1 . 2]" 1
230 1 7 LYS HA 1 26 CYS H 0.000 . 5.000 4.002 3.714 4.297 . 0 0 "[ . 1 . 2]" 1
231 1 8 CYS H 1 26 CYS H 0.000 . 5.000 3.780 3.552 4.253 . 0 0 "[ . 1 . 2]" 1
232 1 8 CYS QB 1 26 CYS H 0.000 . 7.000 4.342 4.097 4.636 . 0 0 "[ . 1 . 2]" 1
233 1 25 LYS HA 1 26 CYS H 0.000 . 2.700 2.416 2.312 2.496 . 0 0 "[ . 1 . 2]" 1
234 1 25 LYS H 1 26 CYS H 0.000 . 5.000 4.438 4.406 4.470 . 0 0 "[ . 1 . 2]" 1
235 1 25 LYS HB3 1 26 CYS H 0.000 . 3.500 2.767 2.516 2.950 . 0 0 "[ . 1 . 2]" 1
236 1 25 LYS HB2 1 26 CYS H 0.000 . 5.000 4.048 3.870 4.164 . 0 0 "[ . 1 . 2]" 1
237 1 26 CYS H 1 26 CYS HB3 0.000 . 3.500 3.545 3.534 3.565 0.065 2 0 "[ . 1 . 2]" 1
238 1 26 CYS H 1 26 CYS HB2 0.000 . 2.700 2.297 2.237 2.397 . 0 0 "[ . 1 . 2]" 1
239 1 4 HYP HA 1 27 VAL H 0.000 . 5.000 3.285 3.023 4.111 . 0 0 "[ . 1 . 2]" 1
240 1 19 LYS H 1 27 VAL H 0.000 . 5.000 3.952 3.833 4.054 . 0 0 "[ . 1 . 2]" 1
241 1 19 LYS HB3 1 27 VAL H 0.000 . 6.000 4.325 4.024 4.723 . 0 0 "[ . 1 . 2]" 1
242 1 19 LYS HB2 1 27 VAL H 0.000 . 5.000 4.055 3.756 4.526 . 0 0 "[ . 1 . 2]" 1
243 1 20 CYS HA 1 27 VAL H 0.000 . 3.500 3.521 3.480 3.545 0.045 19 0 "[ . 1 . 2]" 1
244 1 26 CYS HA 1 27 VAL H 0.000 . 2.700 2.376 2.311 2.429 . 0 0 "[ . 1 . 2]" 1
245 1 26 CYS HB3 1 27 VAL H 0.000 . 3.500 2.182 2.100 2.294 . 0 0 "[ . 1 . 2]" 1
246 1 26 CYS HB2 1 27 VAL H 0.000 . 3.500 3.525 3.506 3.542 0.042 13 0 "[ . 1 . 2]" 1
247 1 27 VAL H 1 27 VAL HB 0.000 . 2.700 2.687 2.530 2.732 0.032 4 0 "[ . 1 . 2]" 1
248 1 2 ARG HA 1 3 ILE QG 0.000 . 7.000 3.797 3.622 4.063 . 0 0 "[ . 1 . 2]" 1
249 1 2 ARG HA 1 3 ILE MG 0.000 . 6.500 3.623 3.329 4.111 . 0 0 "[ . 1 . 2]" 1
250 1 2 ARG QD 1 6 GLN QB 0.000 . 4.500 2.772 2.032 3.530 . 0 0 "[ . 1 . 2]" 1
251 1 3 ILE HA 1 3 ILE HB 0.000 . 2.700 2.544 2.435 2.670 . 0 0 "[ . 1 . 2]" 1
252 1 3 ILE HA 1 4 HYP HD1 0.000 . 3.700 4.502 4.107 5.466 1.766 3 17 "[**+** ***1******* *-]" 1
253 1 3 ILE HB 1 4 HYP HG 0.000 . 5.000 4.441 4.146 4.668 . 0 0 "[ . 1 . 2]" 1
254 1 3 ILE HB 1 4 HYP HD1 0.000 . 4.500 5.467 5.067 6.137 1.637 14 20 [*************+***-**] 1
255 1 3 ILE QG 1 4 HYP HD1 0.000 . 6.000 6.530 5.845 7.331 1.331 3 11 "[ *+** * **.** *-]" 1
256 1 3 ILE MG 1 4 HYP HD1 0.000 . 6.000 5.624 5.148 6.365 0.365 14 0 "[ . 1 . 2]" 1
257 1 4 HYP HA 1 4 HYP HD1 0.000 . 5.000 3.748 2.460 4.655 . 0 0 "[ . 1 . 2]" 1
258 1 4 HYP HA 1 4 HYP HG 0.000 . 4.500 4.046 3.999 4.109 . 0 0 "[ . 1 . 2]" 1
259 1 4 HYP HD1 1 4 HYP HG 0.000 . 3.700 2.428 2.116 2.848 . 0 0 "[ . 1 . 2]" 1
260 1 4 HYP HA 1 26 CYS HB3 0.000 . 3.500 2.164 2.027 2.652 . 0 0 "[ . 1 . 2]" 1
261 1 4 HYP HA 1 26 CYS HB2 0.000 . 3.500 2.500 2.325 2.753 . 0 0 "[ . 1 . 2]" 1
262 1 5 ASN HA 1 25 LYS HB3 0.000 . 3.500 2.260 2.108 2.543 . 0 0 "[ . 1 . 2]" 1
263 1 5 ASN HA 1 25 LYS HB2 0.000 . 5.000 3.860 3.666 4.220 . 0 0 "[ . 1 . 2]" 1
264 1 2 ARG QB 1 6 GLN QB 0.000 . 6.000 3.180 2.305 4.009 . 0 0 "[ . 1 . 2]" 1
265 1 2 ARG QB 1 6 GLN QG 0.000 . 7.000 3.783 2.222 5.101 . 0 0 "[ . 1 . 2]" 1
266 1 3 ILE QG 1 6 GLN QB 0.000 . 6.000 2.080 1.954 2.423 . 0 0 "[ . 1 . 2]" 1
267 1 3 ILE MD 1 6 GLN QG 0.000 . 7.500 3.595 2.268 4.617 . 0 0 "[ . 1 . 2]" 1
268 1 3 ILE QG 1 6 GLN QG 0.000 . 6.000 3.130 1.896 3.680 . 0 0 "[ . 1 . 2]" 1
269 1 7 LYS HA 1 25 LYS QD 0.000 . 7.000 4.363 2.919 5.136 . 0 0 "[ . 1 . 2]" 1
270 1 9 PHE QB 1 12 LEU HG 0.000 . 6.000 3.097 2.020 4.130 . 0 0 "[ . 1 . 2]" 1
271 1 9 PHE QB 1 12 LEU QB 0.000 . 6.000 2.645 1.970 4.200 . 0 0 "[ . 1 . 2]" 1
272 1 9 PHE QB 1 12 LEU QD 0.000 . 7.000 2.571 2.007 3.496 . 0 0 "[ . 1 . 2]" 1
273 1 10 GLN HA 1 20 CYS HB3 0.000 . 6.000 3.635 3.179 4.567 . 0 0 "[ . 1 . 2]" 1
274 1 10 GLN HA 1 20 CYS HB2 0.000 . 3.500 2.516 2.204 3.440 . 0 0 "[ . 1 . 2]" 1
275 1 2 ARG QD 1 15 CYS HA 0.000 . 7.000 4.479 3.321 5.126 . 0 0 "[ . 1 . 2]" 1
276 1 2 ARG QB 1 15 CYS HA 0.000 . 4.500 2.032 1.880 2.210 . 0 0 "[ . 1 . 2]" 1
277 1 1 CYS QB 1 16 CYS HA 0.000 . 4.500 2.055 1.991 2.119 . 0 0 "[ . 1 . 2]" 1
278 1 17 SER HA 1 17 SER HB3 0.000 . 2.700 2.553 2.525 2.652 . 0 0 "[ . 1 . 2]" 1
279 1 17 SER HB3 1 19 LYS HB2 0.000 . 6.000 4.259 4.048 4.545 . 0 0 "[ . 1 . 2]" 1
280 1 17 SER HB2 1 19 LYS HB2 0.000 . 5.000 2.912 2.711 3.371 . 0 0 "[ . 1 . 2]" 1
281 1 17 SER HB3 1 27 VAL HB 0.000 . 5.000 4.726 4.011 5.014 0.014 19 0 "[ . 1 . 2]" 1
282 1 17 SER HB3 1 27 VAL QG 0.000 . 7.500 4.656 3.761 5.010 . 0 0 "[ . 1 . 2]" 1
283 1 17 SER HB2 1 27 VAL HB 0.000 . 6.000 4.035 3.377 4.498 . 0 0 "[ . 1 . 2]" 1
284 1 17 SER HB2 1 27 VAL QG 0.000 . 8.500 4.175 3.270 4.516 . 0 0 "[ . 1 . 2]" 1
285 1 15 CYS HB2 1 18 ARG HA 0.000 . 5.000 2.689 2.294 2.883 . 0 0 "[ . 1 . 2]" 1
286 1 19 LYS HB2 1 27 VAL QG 0.000 . 6.000 3.333 3.018 3.528 . 0 0 "[ . 1 . 2]" 1
287 1 19 LYS QG 1 27 VAL QG 0.000 . 7.500 3.983 3.688 4.332 . 0 0 "[ . 1 . 2]" 1
288 1 20 CYS HA 1 26 CYS HA 0.000 . 3.500 2.168 2.123 2.246 . 0 0 "[ . 1 . 2]" 1
289 1 20 CYS HA 1 27 VAL QG 0.000 . 7.500 2.454 2.295 2.654 . 0 0 "[ . 1 . 2]" 1
290 1 21 ASN HA 1 27 VAL QG 0.000 . 6.000 3.125 2.961 3.386 . 0 0 "[ . 1 . 2]" 1
291 1 21 ASN QB 1 27 VAL QG 0.000 . 7.500 2.104 2.039 2.222 . 0 0 "[ . 1 . 2]" 1
292 1 22 ARG HA 1 22 ARG HB3 0.000 . 2.700 2.438 2.364 2.514 . 0 0 "[ . 1 . 2]" 1
293 1 22 ARG HA 1 22 ARG HB2 0.000 . 2.700 2.479 2.417 2.576 . 0 0 "[ . 1 . 2]" 1
294 1 23 PHE HB2 1 25 LYS QD 0.000 . 7.000 3.728 2.375 4.978 . 0 0 "[ . 1 . 2]" 1
295 1 7 LYS HA 1 25 LYS HA 0.000 . 2.700 2.175 2.014 2.617 . 0 0 "[ . 1 . 2]" 1
296 1 15 CYS HB3 1 26 CYS HA 0.000 . 6.000 4.071 3.962 4.214 . 0 0 "[ . 1 . 2]" 1
297 1 15 CYS HB2 1 26 CYS HB3 0.000 . 6.000 3.974 3.824 4.120 . 0 0 "[ . 1 . 2]" 1
298 1 26 CYS HA 1 27 VAL HB 0.000 . 6.000 4.537 4.428 4.632 . 0 0 "[ . 1 . 2]" 1
299 1 26 CYS HA 1 27 VAL QG 0.000 . 7.500 3.069 2.972 3.251 . 0 0 "[ . 1 . 2]" 1
300 1 19 LYS QB 1 27 VAL HB 0.000 . 4.500 2.247 2.106 2.494 . 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 14
_Distance_constraint_stats_list.Viol_count 48
_Distance_constraint_stats_list.Viol_total 331.767
_Distance_constraint_stats_list.Viol_max 0.885
_Distance_constraint_stats_list.Viol_rms 0.1509
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0592
_Distance_constraint_stats_list.Viol_average_violations_only 0.3456
_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 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ILE 16.081 0.885 6 6 "[* .+ *1- .* * 2]"
1 6 GLN 16.081 0.885 6 6 "[* .+ *1- .* * 2]"
1 8 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 LYS 0.166 0.122 3 0 "[ . 1 . 2]"
1 21 ASN 0.341 0.117 3 0 "[ . 1 . 2]"
1 24 ASN 0.341 0.117 3 0 "[ . 1 . 2]"
1 25 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 VAL 0.166 0.122 3 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 3 ILE O 1 6 GLN H 1.880 . 2.300 2.714 2.495 3.185 0.885 6 6 "[* .+ *1- .* * 2]" 2
2 1 3 ILE O 1 6 GLN N 1.880 . 3.200 3.590 3.408 3.852 0.652 16 4 "[ .* *1 .+ - 2]" 2
3 1 8 CYS H 1 24 ASN O 1.880 . 2.300 2.047 1.958 2.095 . 0 0 "[ . 1 . 2]" 2
4 1 8 CYS N 1 24 ASN O 1.880 . 3.200 2.801 2.718 3.022 . 0 0 "[ . 1 . 2]" 2
5 1 2 ARG O 1 16 CYS H 1.880 . 2.300 1.986 1.936 2.223 . 0 0 "[ . 1 . 2]" 2
6 1 2 ARG O 1 16 CYS N 1.880 . 3.200 2.823 2.769 3.076 . 0 0 "[ . 1 . 2]" 2
7 1 21 ASN H 1 25 LYS O 1.880 . 2.300 2.122 2.051 2.211 . 0 0 "[ . 1 . 2]" 2
8 1 21 ASN N 1 25 LYS O 1.880 . 3.200 2.847 2.782 2.909 . 0 0 "[ . 1 . 2]" 2
9 1 21 ASN O 1 24 ASN H 1.880 . 2.300 2.230 2.132 2.417 0.117 3 0 "[ . 1 . 2]" 2
10 1 21 ASN O 1 24 ASN N 1.880 . 3.200 3.010 2.899 3.220 0.020 3 0 "[ . 1 . 2]" 2
11 1 6 GLN O 1 26 CYS H 1.880 . 2.300 2.069 2.014 2.139 . 0 0 "[ . 1 . 2]" 2
12 1 6 GLN O 1 26 CYS N 1.880 . 3.200 2.776 2.690 2.858 . 0 0 "[ . 1 . 2]" 2
13 1 19 LYS O 1 27 VAL H 1.880 . 2.300 2.240 2.158 2.422 0.122 3 0 "[ . 1 . 2]" 2
14 1 19 LYS O 1 27 VAL N 1.880 . 3.200 2.894 2.849 2.986 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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