NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
484240 |
2gs0   |
6225 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2gs0
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 297
_Distance_constraint_stats_list.Viol_count 641
_Distance_constraint_stats_list.Viol_total 14616.648
_Distance_constraint_stats_list.Viol_max 13.156
_Distance_constraint_stats_list.Viol_rms 0.9171
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1230
_Distance_constraint_stats_list.Viol_average_violations_only 1.1401
_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 PRO 0.117 0.107 13 0 "[ . 1 . 2]"
1 2 SER 0.656 0.107 13 0 "[ . 1 . 2]"
1 3 HIS 1.911 0.091 15 0 "[ . 1 . 2]"
1 4 SER 0.951 0.091 15 0 "[ . 1 . 2]"
1 5 GLY 0.043 0.009 7 0 "[ . 1 . 2]"
1 6 ALA 1.111 0.076 17 0 "[ . 1 . 2]"
1 7 ALA 0.090 0.039 11 0 "[ . 1 . 2]"
1 8 ILE 2.671 0.105 11 0 "[ . 1 . 2]"
1 9 PHE 0.031 0.012 13 0 "[ . 1 . 2]"
1 10 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LYS 1.985 0.105 11 0 "[ . 1 . 2]"
1 12 VAL 0.452 0.027 14 0 "[ . 1 . 2]"
1 13 SER 1.107 0.071 14 0 "[ . 1 . 2]"
1 14 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ILE 1.354 0.076 17 0 "[ . 1 . 2]"
1 16 ILE 0.328 0.039 11 0 "[ . 1 . 2]"
1 17 ALA 0.044 0.009 7 0 "[ . 1 . 2]"
1 18 ILE 0.426 0.038 8 0 "[ . 1 . 2]"
1 19 ASN 0.114 0.019 9 0 "[ . 1 . 2]"
1 20 GLU 0.644 0.039 7 0 "[ . 1 . 2]"
1 21 ASP 0.573 0.037 7 0 "[ . 1 . 2]"
1 22 VAL 3.197 0.129 7 0 "[ . 1 . 2]"
1 23 SER 0.237 0.122 18 0 "[ . 1 . 2]"
1 24 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 26 LEU 616.862 13.156 17 20 [*-**************+***]
2 27 SER 69.082 2.361 4 20 [***+****-***********]
2 28 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
2 29 ASP 1.278 0.092 5 0 "[ . 1 . 2]"
2 30 ASP 69.395 2.205 19 20 [********-*********+*]
2 31 ILE 15.145 0.383 20 0 "[ . 1 . 2]"
2 32 GLU 17.406 0.955 19 20 [*-****************+*]
2 33 GLN 13.056 1.294 14 9 "[ * ** 1- *+. * **]"
2 34 TRP 92.206 7.173 17 20 [*************-**+***]
2 35 PHE 333.813 13.156 17 20 [****************+**-]
2 36 THR 195.472 11.791 2 20 [*+*****************-]
2 37 GLU 2.194 0.162 12 0 "[ . 1 . 2]"
2 38 ASP 0.121 0.121 10 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 PRO HA 1 2 SER H 3.400 . 3.400 2.642 2.158 3.507 0.107 13 0 "[ . 1 . 2]" 1
2 1 1 PRO QB 1 2 SER H 5.000 . 5.000 3.405 2.343 3.979 . 0 0 "[ . 1 . 2]" 1
3 1 1 PRO QG 1 2 SER H 5.600 . 5.600 4.410 3.534 4.853 . 0 0 "[ . 1 . 2]" 1
4 1 2 SER H 1 2 SER QB 3.400 . 3.400 2.806 2.420 3.043 . 0 0 "[ . 1 . 2]" 1
5 1 1 PRO HA 1 4 SER H 5.000 . 5.000 4.460 3.166 5.010 0.010 19 0 "[ . 1 . 2]" 1
6 1 2 SER HA 1 4 SER H 5.000 . 5.000 4.013 3.524 4.567 . 0 0 "[ . 1 . 2]" 1
7 1 2 SER H 1 4 SER H 5.000 . 5.000 3.719 2.517 4.878 . 0 0 "[ . 1 . 2]" 1
8 1 3 HIS HA 1 4 SER H 2.800 . 2.800 2.847 2.814 2.891 0.091 15 0 "[ . 1 . 2]" 1
9 1 3 HIS QB 1 4 SER H 5.000 . 5.000 3.807 3.769 3.837 . 0 0 "[ . 1 . 2]" 1
10 1 4 SER H 1 4 SER QB 3.808 . 3.808 3.379 3.154 3.410 . 0 0 "[ . 1 . 2]" 1
11 1 4 SER H 1 5 GLY H 5.000 . 5.000 4.128 3.747 4.354 . 0 0 "[ . 1 . 2]" 1
12 1 4 SER H 1 17 ALA HA 5.000 . 5.000 4.227 3.935 4.435 . 0 0 "[ . 1 . 2]" 1
13 1 4 SER H 1 18 ILE H 5.000 . 5.000 4.037 3.868 4.194 . 0 0 "[ . 1 . 2]" 1
14 1 4 SER HA 1 5 GLY H 2.800 . 2.800 2.289 2.117 2.543 . 0 0 "[ . 1 . 2]" 1
15 1 4 SER QB 1 5 GLY H 3.808 . 3.808 2.732 2.113 3.373 . 0 0 "[ . 1 . 2]" 1
16 1 5 GLY H 1 6 ALA H 5.000 . 5.000 3.814 3.637 4.049 . 0 0 "[ . 1 . 2]" 1
17 1 5 GLY H 1 15 ILE HA 5.000 . 5.000 4.616 4.415 5.003 0.003 17 0 "[ . 1 . 2]" 1
18 1 5 GLY H 1 16 ILE HA 5.000 . 5.000 4.724 4.542 4.912 . 0 0 "[ . 1 . 2]" 1
19 1 5 GLY H 1 16 ILE H 3.400 . 3.400 3.003 2.825 3.199 . 0 0 "[ . 1 . 2]" 1
20 1 5 GLY H 1 17 ALA HA 5.000 . 5.000 3.558 3.437 3.707 . 0 0 "[ . 1 . 2]" 1
21 1 5 GLY H 1 17 ALA MB 6.000 . 6.000 4.189 4.012 4.515 . 0 0 "[ . 1 . 2]" 1
22 1 5 GLY H 1 16 ILE HB 5.000 . 5.000 4.079 3.661 4.472 . 0 0 "[ . 1 . 2]" 1
23 1 4 SER QB 1 6 ALA H 5.600 . 5.600 5.015 5.005 5.025 . 0 0 "[ . 1 . 2]" 1
24 1 5 GLY QA 1 6 ALA H 2.800 . 2.800 2.082 2.065 2.121 . 0 0 "[ . 1 . 2]" 1
25 1 6 ALA H 1 6 ALA MB 3.360 . 3.360 2.234 2.210 2.273 . 0 0 "[ . 1 . 2]" 1
26 1 6 ALA H 1 15 ILE HA 5.000 . 5.000 4.148 4.024 4.292 . 0 0 "[ . 1 . 2]" 1
27 1 6 ALA H 1 16 ILE H 5.000 . 5.000 4.164 4.067 4.251 . 0 0 "[ . 1 . 2]" 1
28 1 6 ALA HA 1 7 ALA H 2.800 . 2.800 2.139 2.121 2.155 . 0 0 "[ . 1 . 2]" 1
29 1 6 ALA H 1 7 ALA H 5.000 . 5.000 4.359 4.256 4.478 . 0 0 "[ . 1 . 2]" 1
30 1 7 ALA H 1 15 ILE HA 3.400 . 3.400 2.092 2.021 2.190 . 0 0 "[ . 1 . 2]" 1
31 1 7 ALA H 1 15 ILE QG 5.000 . 5.000 4.522 4.502 4.566 . 0 0 "[ . 1 . 2]" 1
32 1 7 ALA H 1 16 ILE HB 5.000 . 5.000 3.207 3.029 3.460 . 0 0 "[ . 1 . 2]" 1
33 1 7 ALA H 1 16 ILE H 3.400 . 3.400 2.577 2.434 2.793 . 0 0 "[ . 1 . 2]" 1
34 1 7 ALA HA 1 8 ILE H 2.800 . 2.800 2.298 2.275 2.324 . 0 0 "[ . 1 . 2]" 1
35 1 8 ILE H 1 8 ILE HB 3.400 . 3.400 2.357 2.332 2.400 . 0 0 "[ . 1 . 2]" 1
36 1 8 ILE H 1 8 ILE MD 4.080 . 4.080 2.973 2.792 3.062 . 0 0 "[ . 1 . 2]" 1
37 1 8 ILE HA 1 9 PHE H 2.800 . 2.800 2.113 2.098 2.123 . 0 0 "[ . 1 . 2]" 1
38 1 8 ILE HB 1 9 PHE H 5.000 . 5.000 4.370 4.322 4.396 . 0 0 "[ . 1 . 2]" 1
39 1 8 ILE MD 1 9 PHE H 6.000 . 6.000 5.024 5.017 5.043 . 0 0 "[ . 1 . 2]" 1
40 1 8 ILE QG 1 9 PHE H 5.000 . 5.000 3.705 3.668 3.804 . 0 0 "[ . 1 . 2]" 1
41 1 8 ILE MG 1 9 PHE H 4.080 . 4.080 2.743 2.569 2.815 . 0 0 "[ . 1 . 2]" 1
42 1 8 ILE H 1 9 PHE H 5.000 . 5.000 4.408 4.392 4.426 . 0 0 "[ . 1 . 2]" 1
43 1 9 PHE H 1 9 PHE QD 5.600 . 5.600 4.324 4.295 4.345 . 0 0 "[ . 1 . 2]" 1
44 1 9 PHE H 1 10 GLU H 5.000 . 5.000 4.422 4.378 4.444 . 0 0 "[ . 1 . 2]" 1
45 1 9 PHE H 1 12 VAL HB 5.000 . 5.000 3.664 3.617 3.699 . 0 0 "[ . 1 . 2]" 1
46 1 9 PHE H 1 12 VAL H 3.400 . 3.400 3.382 3.315 3.412 0.012 13 0 "[ . 1 . 2]" 1
47 1 9 PHE H 1 13 SER HA 5.000 . 5.000 3.435 3.361 3.452 . 0 0 "[ . 1 . 2]" 1
48 1 9 PHE H 1 13 SER QB 5.600 . 5.600 5.116 5.100 5.157 . 0 0 "[ . 1 . 2]" 1
49 1 9 PHE H 1 14 GLY H 5.000 . 5.000 4.237 4.089 4.322 . 0 0 "[ . 1 . 2]" 1
50 1 8 ILE MG 1 10 GLU H 6.000 . 6.000 3.964 3.897 4.043 . 0 0 "[ . 1 . 2]" 1
51 1 9 PHE HA 1 10 GLU H 3.400 . 3.400 2.157 2.153 2.171 . 0 0 "[ . 1 . 2]" 1
52 1 9 PHE QB 1 10 GLU H 5.000 . 5.000 3.693 3.661 3.728 . 0 0 "[ . 1 . 2]" 1
53 1 9 PHE QD 1 10 GLU H 3.808 . 3.808 3.055 2.923 3.187 . 0 0 "[ . 1 . 2]" 1
54 1 9 PHE QE 1 10 GLU H 5.600 . 5.600 4.209 4.110 4.315 . 0 0 "[ . 1 . 2]" 1
55 1 10 GLU H 1 10 GLU QG 3.400 . 3.400 2.696 2.664 2.736 . 0 0 "[ . 1 . 2]" 1
56 1 8 ILE HB 1 11 LYS H 5.000 . 5.000 5.099 5.094 5.105 0.105 11 0 "[ . 1 . 2]" 1
57 1 8 ILE MG 1 11 LYS H 4.080 . 4.080 2.508 2.486 2.554 . 0 0 "[ . 1 . 2]" 1
58 1 9 PHE HA 1 11 LYS H 5.000 . 5.000 3.620 3.571 3.696 . 0 0 "[ . 1 . 2]" 1
59 1 10 GLU H 1 11 LYS H 3.400 . 3.400 2.716 2.671 2.748 . 0 0 "[ . 1 . 2]" 1
60 1 10 GLU HA 1 11 LYS H 3.400 . 3.400 2.875 2.831 2.889 . 0 0 "[ . 1 . 2]" 1
61 1 10 GLU QG 1 11 LYS H 5.000 . 5.000 4.467 4.462 4.472 . 0 0 "[ . 1 . 2]" 1
62 1 11 LYS H 1 11 LYS QG 3.808 . 3.808 2.972 2.901 3.403 . 0 0 "[ . 1 . 2]" 1
63 1 8 ILE HA 1 12 VAL H 5.000 . 5.000 4.666 4.611 4.718 . 0 0 "[ . 1 . 2]" 1
64 1 8 ILE MG 1 12 VAL H 4.080 . 4.080 2.598 2.506 2.683 . 0 0 "[ . 1 . 2]" 1
65 1 9 PHE HA 1 12 VAL H 5.000 . 5.000 4.243 4.232 4.254 . 0 0 "[ . 1 . 2]" 1
66 1 9 PHE QD 1 12 VAL H 6.720 . 6.720 5.346 5.238 5.422 . 0 0 "[ . 1 . 2]" 1
67 1 10 GLU HA 1 12 VAL H 5.000 . 5.000 4.110 4.079 4.123 . 0 0 "[ . 1 . 2]" 1
68 1 10 GLU QB 1 12 VAL H 5.000 . 5.000 3.185 3.138 3.214 . 0 0 "[ . 1 . 2]" 1
69 1 10 GLU H 1 12 VAL H 5.000 . 5.000 3.943 3.909 3.963 . 0 0 "[ . 1 . 2]" 1
70 1 11 LYS HA 1 12 VAL H 3.400 . 3.400 3.242 3.229 3.250 . 0 0 "[ . 1 . 2]" 1
71 1 11 LYS QB 1 12 VAL H 5.000 . 5.000 3.467 3.458 3.490 . 0 0 "[ . 1 . 2]" 1
72 1 12 VAL H 1 12 VAL HB 2.800 . 2.800 2.426 2.404 2.437 . 0 0 "[ . 1 . 2]" 1
73 1 12 VAL H 1 12 VAL MG2 3.360 . 3.360 2.779 2.755 2.813 . 0 0 "[ . 1 . 2]" 1
74 1 12 VAL H 1 13 SER HA 5.000 . 5.000 5.021 5.008 5.027 0.027 14 0 "[ . 1 . 2]" 1
75 1 12 VAL H 1 13 SER H 5.000 . 5.000 4.496 4.467 4.505 . 0 0 "[ . 1 . 2]" 1
76 1 8 ILE MD 1 13 SER H 7.200 . 7.200 5.202 5.179 5.225 . 0 0 "[ . 1 . 2]" 1
77 1 8 ILE QG 1 13 SER H 6.720 . 6.720 3.794 3.743 3.826 . 0 0 "[ . 1 . 2]" 1
78 1 8 ILE MG 1 13 SER H 7.200 . 7.200 4.191 3.812 4.277 . 0 0 "[ . 1 . 2]" 1
79 1 12 VAL HA 1 13 SER H 2.800 . 2.800 2.275 2.187 2.312 . 0 0 "[ . 1 . 2]" 1
80 1 12 VAL HB 1 13 SER H 5.000 . 5.000 3.882 3.814 4.033 . 0 0 "[ . 1 . 2]" 1
81 1 12 VAL MG1 1 13 SER H 4.080 . 4.080 1.950 1.903 2.138 . 0 0 "[ . 1 . 2]" 1
82 1 12 VAL MG2 1 13 SER H 4.080 . 4.080 3.532 3.525 3.547 . 0 0 "[ . 1 . 2]" 1
83 1 13 SER H 1 13 SER QB 3.136 . 3.136 2.739 2.671 2.829 . 0 0 "[ . 1 . 2]" 1
84 1 13 SER H 1 14 GLY H 5.000 . 5.000 4.553 4.541 4.574 . 0 0 "[ . 1 . 2]" 1
85 1 8 ILE HA 1 14 GLY H 3.400 . 3.400 2.994 2.784 3.094 . 0 0 "[ . 1 . 2]" 1
86 1 8 ILE MD 1 14 GLY H 6.000 . 6.000 4.210 4.148 4.249 . 0 0 "[ . 1 . 2]" 1
87 1 8 ILE QG 1 14 GLY H 3.808 . 3.808 3.033 2.884 3.107 . 0 0 "[ . 1 . 2]" 1
88 1 8 ILE MG 1 14 GLY H 6.000 . 6.000 4.913 4.640 4.991 . 0 0 "[ . 1 . 2]" 1
89 1 13 SER HA 1 14 GLY H 2.800 . 2.800 2.200 2.190 2.218 . 0 0 "[ . 1 . 2]" 1
90 1 13 SER QB 1 14 GLY H 3.808 . 3.808 2.676 2.637 2.743 . 0 0 "[ . 1 . 2]" 1
91 1 14 GLY QA 1 15 ILE H 3.400 . 3.400 2.310 2.269 2.329 . 0 0 "[ . 1 . 2]" 1
92 1 15 ILE H 1 15 ILE HB 3.400 . 3.400 2.609 2.549 2.705 . 0 0 "[ . 1 . 2]" 1
93 1 15 ILE H 1 15 ILE QG 5.000 . 5.000 3.114 2.210 3.511 . 0 0 "[ . 1 . 2]" 1
94 1 15 ILE H 1 16 ILE HA 5.000 . 5.000 5.004 4.957 5.023 0.023 12 0 "[ . 1 . 2]" 1
95 1 15 ILE H 1 16 ILE H 5.000 . 5.000 4.470 4.446 4.483 . 0 0 "[ . 1 . 2]" 1
96 1 7 ALA MB 1 16 ILE H 6.000 . 6.000 3.156 3.110 3.195 . 0 0 "[ . 1 . 2]" 1
97 1 15 ILE HA 1 16 ILE H 2.800 . 2.800 2.171 2.159 2.189 . 0 0 "[ . 1 . 2]" 1
98 1 16 ILE H 1 16 ILE HB 3.400 . 3.400 2.339 2.324 2.359 . 0 0 "[ . 1 . 2]" 1
99 1 16 ILE H 1 17 ALA H 5.000 . 5.000 4.287 4.269 4.298 . 0 0 "[ . 1 . 2]" 1
100 1 5 GLY H 1 17 ALA H 5.000 . 5.000 4.871 4.730 5.009 0.009 7 0 "[ . 1 . 2]" 1
101 1 16 ILE HA 1 17 ALA H 2.800 . 2.800 2.136 2.130 2.146 . 0 0 "[ . 1 . 2]" 1
102 1 16 ILE MD 1 17 ALA H 6.000 . 6.000 4.888 4.856 4.926 . 0 0 "[ . 1 . 2]" 1
103 1 16 ILE QG 1 17 ALA H 5.600 . 5.600 3.431 3.365 3.509 . 0 0 "[ . 1 . 2]" 1
104 1 17 ALA H 1 18 ILE H 5.000 . 5.000 4.371 4.287 4.441 . 0 0 "[ . 1 . 2]" 1
105 1 3 HIS HA 1 18 ILE H 5.000 . 5.000 3.161 2.717 3.632 . 0 0 "[ . 1 . 2]" 1
106 1 3 HIS QB 1 18 ILE H 5.000 . 5.000 3.100 2.889 3.299 . 0 0 "[ . 1 . 2]" 1
107 1 3 HIS HD2 1 18 ILE H 5.000 . 5.000 5.016 4.993 5.038 0.038 8 0 "[ . 1 . 2]" 1
108 1 4 SER HA 1 18 ILE H 5.600 . 5.600 3.081 2.751 3.323 . 0 0 "[ . 1 . 2]" 1
109 1 4 SER QB 1 18 ILE H 5.000 . 5.000 3.718 3.372 4.369 . 0 0 "[ . 1 . 2]" 1
110 1 17 ALA HA 1 18 ILE H 2.800 . 2.800 2.135 2.101 2.189 . 0 0 "[ . 1 . 2]" 1
111 1 17 ALA MB 1 18 ILE H 4.080 . 4.080 3.017 2.886 3.151 . 0 0 "[ . 1 . 2]" 1
112 1 18 ILE H 1 18 ILE HB 3.400 . 3.400 2.414 2.286 2.545 . 0 0 "[ . 1 . 2]" 1
113 1 18 ILE H 1 18 ILE QG 3.808 . 3.808 2.766 2.642 2.909 . 0 0 "[ . 1 . 2]" 1
114 1 18 ILE H 1 19 ASN H 5.000 . 5.000 4.499 4.458 4.540 . 0 0 "[ . 1 . 2]" 1
115 1 18 ILE HA 1 19 ASN H 2.800 . 2.800 2.200 2.153 2.217 . 0 0 "[ . 1 . 2]" 1
116 1 18 ILE HB 1 19 ASN H 5.000 . 5.000 4.136 4.058 4.273 . 0 0 "[ . 1 . 2]" 1
117 1 18 ILE QG 1 19 ASN H 5.600 . 5.600 3.871 3.709 4.022 . 0 0 "[ . 1 . 2]" 1
118 1 18 ILE MG 1 19 ASN H 4.080 . 4.080 2.135 2.051 2.398 . 0 0 "[ . 1 . 2]" 1
119 1 19 ASN H 1 19 ASN QB 3.400 . 3.400 2.613 2.487 3.037 . 0 0 "[ . 1 . 2]" 1
120 1 19 ASN H 1 20 GLU H 5.000 . 5.000 4.122 4.081 4.201 . 0 0 "[ . 1 . 2]" 1
121 1 19 ASN H 1 19 ASN QD 5.600 . 5.600 4.763 4.205 4.935 . 0 0 "[ . 1 . 2]" 1
122 1 19 ASN QD 1 21 ASP H 5.600 . 5.600 3.948 3.453 4.993 . 0 0 "[ . 1 . 2]" 1
123 1 19 ASN QD 1 22 VAL QG 5.100 . 5.100 2.669 1.828 3.372 . 0 0 "[ . 1 . 2]" 1
124 1 3 HIS HD2 1 20 GLU H 6.000 . 6.000 3.472 3.037 3.876 . 0 0 "[ . 1 . 2]" 1
125 1 18 ILE MG 1 20 GLU H 6.000 . 6.000 3.675 3.587 3.843 . 0 0 "[ . 1 . 2]" 1
126 1 19 ASN HA 1 20 GLU H 2.800 . 2.800 2.143 2.136 2.148 . 0 0 "[ . 1 . 2]" 1
127 1 19 ASN QB 1 20 GLU H 5.000 . 5.000 3.749 3.384 3.891 . 0 0 "[ . 1 . 2]" 1
128 1 20 GLU H 1 20 GLU QB 3.400 . 3.400 2.444 2.401 2.477 . 0 0 "[ . 1 . 2]" 1
129 1 20 GLU H 1 20 GLU QG 5.000 . 5.000 2.469 2.394 2.536 . 0 0 "[ . 1 . 2]" 1
130 1 20 GLU H 1 21 ASP HA 5.000 . 5.000 4.823 4.768 4.881 . 0 0 "[ . 1 . 2]" 1
131 1 20 GLU H 1 22 VAL H 5.000 . 5.000 4.394 4.340 4.446 . 0 0 "[ . 1 . 2]" 1
132 1 19 ASN HA 1 21 ASP H 3.400 . 3.400 3.366 3.344 3.401 0.001 3 0 "[ . 1 . 2]" 1
133 1 20 GLU HA 1 21 ASP H 3.400 . 3.400 3.209 3.184 3.258 . 0 0 "[ . 1 . 2]" 1
134 1 20 GLU QB 1 21 ASP H 5.000 . 5.000 3.495 3.421 3.529 . 0 0 "[ . 1 . 2]" 1
135 1 20 GLU QG 1 21 ASP H 5.600 . 5.600 4.382 4.324 4.476 . 0 0 "[ . 1 . 2]" 1
136 1 20 GLU H 1 21 ASP H 2.800 . 2.800 2.496 2.428 2.558 . 0 0 "[ . 1 . 2]" 1
137 1 21 ASP H 1 21 ASP QB 3.136 . 3.136 2.312 2.274 2.372 . 0 0 "[ . 1 . 2]" 1
138 1 21 ASP H 1 22 VAL HA 5.000 . 5.000 5.029 5.025 5.037 0.037 7 0 "[ . 1 . 2]" 1
139 1 21 ASP H 1 22 VAL QG 4.900 . 4.900 3.177 3.147 3.308 . 0 0 "[ . 1 . 2]" 1
140 1 21 ASP H 1 22 VAL H 2.800 . 2.800 2.381 2.359 2.406 . 0 0 "[ . 1 . 2]" 1
141 1 19 ASN HA 1 22 VAL H 5.000 . 5.000 4.988 4.896 5.019 0.019 9 0 "[ . 1 . 2]" 1
142 1 20 GLU HA 1 22 VAL H 3.400 . 3.400 3.432 3.426 3.439 0.039 7 0 "[ . 1 . 2]" 1
143 1 20 GLU QB 1 22 VAL H 5.600 . 5.600 4.666 4.636 4.681 . 0 0 "[ . 1 . 2]" 1
144 1 21 ASP QB 1 22 VAL H 3.400 . 3.400 3.049 3.044 3.057 . 0 0 "[ . 1 . 2]" 1
145 1 22 VAL H 1 22 VAL HB 3.400 . 3.400 3.463 3.186 3.529 0.129 7 0 "[ . 1 . 2]" 1
146 1 22 VAL H 1 22 VAL QG 4.030 . 4.030 1.866 1.847 1.950 . 0 0 "[ . 1 . 2]" 1
147 1 22 VAL H 1 25 ALA HA 5.000 . 5.000 3.341 3.227 3.478 . 0 0 "[ . 1 . 2]" 1
148 1 22 VAL H 1 25 ALA MB 6.000 . 6.000 3.992 3.864 4.320 . 0 0 "[ . 1 . 2]" 1
149 1 22 VAL HA 1 23 SER H 2.800 . 2.800 2.248 2.192 2.337 . 0 0 "[ . 1 . 2]" 1
150 1 22 VAL HB 1 23 SER H 3.400 . 3.400 3.039 2.763 3.522 0.122 18 0 "[ . 1 . 2]" 1
151 1 22 VAL QG 1 23 SER H 4.900 . 4.900 2.984 1.849 3.323 . 0 0 "[ . 1 . 2]" 1
152 1 22 VAL H 1 23 SER H 5.000 . 5.000 4.531 4.506 4.553 . 0 0 "[ . 1 . 2]" 1
153 1 23 SER H 1 23 SER QB 2.800 . 2.800 2.425 2.354 2.529 . 0 0 "[ . 1 . 2]" 1
154 1 23 SER H 1 24 PRO QD 5.600 . 5.600 4.682 4.565 4.763 . 0 0 "[ . 1 . 2]" 1
155 1 22 VAL QG 1 25 ALA H 7.200 . 7.200 4.376 3.922 4.539 . 0 0 "[ . 1 . 2]" 1
156 1 23 SER QB 1 25 ALA H 5.000 . 5.000 4.474 4.464 4.489 . 0 0 "[ . 1 . 2]" 1
157 1 24 PRO HA 1 25 ALA H 2.800 . 2.800 2.218 2.182 2.274 . 0 0 "[ . 1 . 2]" 1
158 1 24 PRO QB 1 25 ALA H 3.808 . 3.808 3.058 2.840 3.193 . 0 0 "[ . 1 . 2]" 1
159 1 24 PRO QD 1 25 ALA H 5.600 . 5.600 4.901 4.834 5.002 . 0 0 "[ . 1 . 2]" 1
160 1 25 ALA H 1 25 ALA MB 3.360 . 3.360 2.219 2.138 2.253 . 0 0 "[ . 1 . 2]" 1
161 2 26 LEU H 2 34 TRP QB 5.600 . 5.600 10.116 8.666 12.773 7.173 17 20 [*************-**+***] 1
162 2 26 LEU H 2 35 PHE HA 5.000 . 5.000 15.402 13.776 18.156 13.156 17 20 [*****-**********+***] 1
163 2 26 LEU H 2 35 PHE QD 6.700 . 6.700 12.284 10.909 14.495 7.795 2 20 [*+***-**************] 1
164 2 27 SER HA 2 29 ASP H 5.000 . 5.000 4.428 4.120 4.609 . 0 0 "[ . 1 . 2]" 1
165 2 27 SER QB 2 29 ASP H 5.600 . 5.600 2.827 2.511 3.585 . 0 0 "[ . 1 . 2]" 1
166 2 27 SER HG 2 29 ASP H 5.600 . 5.600 4.271 2.239 5.469 . 0 0 "[ . 1 . 2]" 1
167 2 28 PRO QB 2 29 ASP H 4.080 . 4.080 2.585 2.346 3.033 . 0 0 "[ . 1 . 2]" 1
168 2 29 ASP H 2 29 ASP QB 3.808 . 3.808 2.375 2.237 2.496 . 0 0 "[ . 1 . 2]" 1
169 2 27 SER QB 2 30 ASP H 5.600 . 5.600 3.401 2.972 4.103 . 0 0 "[ . 1 . 2]" 1
170 2 27 SER HG 2 30 ASP H 3.808 . 3.808 5.156 3.044 6.013 2.205 19 16 "[*** ****-*** *** +*]" 1
171 2 28 PRO QB 2 30 ASP H 6.000 . 6.000 4.476 4.462 4.507 . 0 0 "[ . 1 . 2]" 1
172 2 29 ASP HA 2 30 ASP H 3.400 . 3.400 3.464 3.407 3.492 0.092 5 0 "[ . 1 . 2]" 1
173 2 30 ASP H 2 30 ASP HA 2.800 . 2.800 2.827 2.808 2.868 0.068 9 0 "[ . 1 . 2]" 1
174 2 30 ASP H 2 30 ASP QB 2.800 . 2.800 2.290 2.147 2.459 . 0 0 "[ . 1 . 2]" 1
175 2 30 ASP H 2 31 ILE H 5.000 . 5.000 2.619 2.417 2.702 . 0 0 "[ . 1 . 2]" 1
176 2 30 ASP H 2 32 GLU H 5.000 . 5.000 3.876 3.778 3.966 . 0 0 "[ . 1 . 2]" 1
177 2 30 ASP HA 2 31 ILE H 3.400 . 3.400 3.536 3.514 3.554 0.154 10 0 "[ . 1 . 2]" 1
178 2 30 ASP QB 2 31 ILE H 5.000 . 5.000 2.512 2.360 2.688 . 0 0 "[ . 1 . 2]" 1
179 2 31 ILE H 2 31 ILE HB 3.400 . 3.400 2.623 2.577 2.673 . 0 0 "[ . 1 . 2]" 1
180 2 31 ILE H 2 32 GLU H 5.000 . 5.000 2.544 2.405 2.721 . 0 0 "[ . 1 . 2]" 1
181 2 30 ASP HA 2 32 GLU H 3.400 . 3.400 4.118 3.990 4.355 0.955 19 20 [*-****************+*] 1
182 2 30 ASP QB 2 32 GLU H 5.000 . 5.000 4.485 4.373 4.641 . 0 0 "[ . 1 . 2]" 1
183 2 31 ILE HA 2 32 GLU H 3.400 . 3.400 3.455 3.438 3.477 0.077 11 0 "[ . 1 . 2]" 1
184 2 31 ILE HB 2 32 GLU H 3.400 . 3.400 2.954 2.828 3.059 . 0 0 "[ . 1 . 2]" 1
185 2 31 ILE QG 2 32 GLU H 5.000 . 5.000 3.475 3.423 3.529 . 0 0 "[ . 1 . 2]" 1
186 2 32 GLU H 2 32 GLU QB 3.136 . 3.136 2.434 2.334 2.640 . 0 0 "[ . 1 . 2]" 1
187 2 32 GLU H 2 32 GLU QG 3.808 . 3.808 2.241 2.054 2.424 . 0 0 "[ . 1 . 2]" 1
188 2 32 GLU HA 2 33 GLN H 3.400 . 3.400 3.497 3.465 3.523 0.123 20 0 "[ . 1 . 2]" 1
189 2 32 GLU QB 2 33 GLN H 5.600 . 5.600 2.940 2.623 3.604 . 0 0 "[ . 1 . 2]" 1
190 2 34 TRP H 2 35 PHE H 5.000 . 5.000 2.717 2.636 2.767 . 0 0 "[ . 1 . 2]" 1
191 2 34 TRP HA 2 35 PHE H 3.400 . 3.400 3.494 3.456 3.536 0.136 3 0 "[ . 1 . 2]" 1
192 2 34 TRP QB 2 35 PHE H 5.000 . 5.000 2.787 2.581 2.941 . 0 0 "[ . 1 . 2]" 1
193 2 35 PHE H 2 36 THR H 5.000 . 5.000 2.231 1.980 2.555 . 0 0 "[ . 1 . 2]" 1
194 2 26 LEU H 2 36 THR H 5.000 . 5.000 14.060 12.433 16.791 11.791 2 20 [*+***-**************] 1
195 2 35 PHE HA 2 36 THR H 2.800 . 2.800 3.410 3.280 3.513 0.713 8 16 "[****.**+***** ** * -]" 1
196 2 35 PHE QB 2 36 THR H 5.600 . 5.600 3.081 2.706 3.405 . 0 0 "[ . 1 . 2]" 1
197 2 36 THR HA 2 37 GLU H 3.400 . 3.400 3.504 3.462 3.562 0.162 12 0 "[ . 1 . 2]" 1
198 2 36 THR HG1 2 37 GLU H 5.600 . 5.600 2.817 2.277 3.069 . 0 0 "[ . 1 . 2]" 1
199 2 37 GLU HA 2 38 ASP H 3.400 . 3.400 2.353 2.140 3.521 0.121 10 0 "[ . 1 . 2]" 1
200 2 37 GLU QB 2 38 ASP H 5.600 . 5.600 2.846 2.053 3.443 . 0 0 "[ . 1 . 2]" 1
201 1 2 SER HA 1 2 SER QB 2.800 . 2.800 2.370 2.183 2.527 . 0 0 "[ . 1 . 2]" 1
202 1 2 SER HA 1 3 HIS HE1 5.000 . 5.000 5.027 5.017 5.037 0.037 8 0 "[ . 1 . 2]" 1
203 1 3 HIS HA 1 3 HIS HD2 5.000 . 5.000 3.486 3.286 3.680 . 0 0 "[ . 1 . 2]" 1
204 1 3 HIS HA 1 18 ILE HB 3.400 . 3.400 2.202 1.982 2.489 . 0 0 "[ . 1 . 2]" 1
205 1 3 HIS HA 1 18 ILE MG 4.080 . 4.080 3.434 3.421 3.447 . 0 0 "[ . 1 . 2]" 1
206 1 3 HIS QB 1 18 ILE HB 5.000 . 5.000 2.945 2.599 3.203 . 0 0 "[ . 1 . 2]" 1
207 1 3 HIS HD2 1 18 ILE HB 3.400 . 3.400 3.379 3.240 3.417 0.017 2 0 "[ . 1 . 2]" 1
208 1 3 HIS HD2 1 20 GLU QG 3.808 . 3.808 2.372 2.053 2.677 . 0 0 "[ . 1 . 2]" 1
209 1 4 SER HA 1 15 ILE MG 4.808 2.528 4.808 3.729 3.457 4.011 . 0 0 "[ . 1 . 2]" 1
210 1 4 SER HA 1 17 ALA HA 2.800 . 2.800 1.886 1.796 1.983 0.004 11 0 "[ . 1 . 2]" 1
211 1 4 SER HA 1 17 ALA MB 4.080 . 4.080 3.257 3.024 3.404 . 0 0 "[ . 1 . 2]" 1
212 1 4 SER QB 1 15 ILE MG 3.750 . 3.750 2.829 2.811 2.847 . 0 0 "[ . 1 . 2]" 1
213 1 4 SER QB 1 17 ALA HA 3.808 . 3.808 2.768 2.511 3.049 . 0 0 "[ . 1 . 2]" 1
214 1 4 SER QB 1 17 ALA MB 3.750 . 3.750 2.661 2.417 2.793 . 0 0 "[ . 1 . 2]" 1
215 1 5 GLY QA 1 15 ILE MD 6.700 . 6.700 4.906 4.500 5.038 . 0 0 "[ . 1 . 2]" 1
216 1 5 GLY QA 1 16 ILE MG 6.700 . 6.700 3.528 3.453 3.638 . 0 0 "[ . 1 . 2]" 1
217 1 6 ALA HA 1 15 ILE HA 2.800 . 2.800 1.751 1.724 1.802 0.076 17 0 "[ . 1 . 2]" 1
218 1 6 ALA HA 1 15 ILE QG 5.000 . 5.000 3.116 2.767 3.879 . 0 0 "[ . 1 . 2]" 1
219 1 6 ALA HA 1 16 ILE HB 5.000 . 5.000 4.517 4.382 4.628 . 0 0 "[ . 1 . 2]" 1
220 1 6 ALA MB 1 7 ALA HA 6.000 . 6.000 4.158 4.024 4.239 . 0 0 "[ . 1 . 2]" 1
221 1 6 ALA MB 1 15 ILE HA 4.080 . 4.080 3.359 3.278 3.412 . 0 0 "[ . 1 . 2]" 1
222 1 7 ALA HA 1 8 ILE MD 6.000 . 6.000 3.734 3.520 3.826 . 0 0 "[ . 1 . 2]" 1
223 1 7 ALA MB 1 8 ILE HA 6.000 . 6.000 4.167 4.131 4.198 . 0 0 "[ . 1 . 2]" 1
224 1 7 ALA MB 1 16 ILE HB 4.080 . 4.080 1.818 1.761 1.871 0.039 11 0 "[ . 1 . 2]" 1
225 1 7 ALA MB 1 16 ILE QG 4.560 . 4.560 2.378 1.974 2.693 . 0 0 "[ . 1 . 2]" 1
226 1 7 ALA MB 1 16 ILE MD 4.030 . 4.030 1.951 1.838 2.090 . 0 0 "[ . 1 . 2]" 1
227 1 7 ALA MB 1 16 ILE MG 4.030 . 4.030 2.846 2.836 2.854 . 0 0 "[ . 1 . 2]" 1
228 1 8 ILE HA 1 8 ILE QG 3.400 . 3.400 2.038 2.023 2.090 . 0 0 "[ . 1 . 2]" 1
229 1 8 ILE HA 1 8 ILE MG 3.360 . 3.360 2.667 2.609 2.697 . 0 0 "[ . 1 . 2]" 1
230 1 8 ILE HA 1 13 SER HA 2.800 . 2.800 2.247 2.172 2.311 . 0 0 "[ . 1 . 2]" 1
231 1 8 ILE QG 1 13 SER HA 3.400 . 3.400 1.766 1.729 1.785 0.071 14 0 "[ . 1 . 2]" 1
232 1 8 ILE MG 1 13 SER HA 4.080 . 4.080 3.368 3.059 3.418 . 0 0 "[ . 1 . 2]" 1
233 1 8 ILE MG 1 11 LYS HA 3.360 . 3.360 2.336 2.305 2.403 . 0 0 "[ . 1 . 2]" 1
234 1 8 ILE HA 1 8 ILE MD 4.080 . 4.080 3.416 3.403 3.434 . 0 0 "[ . 1 . 2]" 1
235 1 8 ILE HB 1 8 ILE MD 3.360 . 3.360 2.189 2.176 2.203 . 0 0 "[ . 1 . 2]" 1
236 1 8 ILE MD 1 13 SER HA 4.080 . 4.080 3.450 3.441 3.456 . 0 0 "[ . 1 . 2]" 1
237 1 8 ILE MD 1 13 SER QB 6.000 . 6.000 3.103 3.026 3.212 . 0 0 "[ . 1 . 2]" 1
238 1 9 PHE HA 1 9 PHE QD 3.808 . 3.808 2.117 1.992 2.234 . 0 0 "[ . 1 . 2]" 1
239 1 9 PHE HA 1 9 PHE QE 5.600 . 5.600 4.273 4.188 4.347 . 0 0 "[ . 1 . 2]" 1
240 1 10 GLU HA 1 10 GLU QG 3.400 . 3.400 2.476 2.460 2.492 . 0 0 "[ . 1 . 2]" 1
241 1 9 PHE QE 1 10 GLU QG 5.600 . 5.600 3.097 2.953 3.298 . 0 0 "[ . 1 . 2]" 1
242 1 11 LYS HA 1 11 LYS QG 3.808 . 3.808 2.562 2.236 3.077 . 0 0 "[ . 1 . 2]" 1
243 1 11 LYS HA 1 11 LYS QD 5.000 . 5.000 3.865 2.218 4.295 . 0 0 "[ . 1 . 2]" 1
244 1 8 ILE MG 1 11 LYS QG 6.700 . 6.700 4.019 3.721 4.400 . 0 0 "[ . 1 . 2]" 1
245 1 10 GLU HA 1 11 LYS QG 5.600 . 5.600 3.248 3.078 4.699 . 0 0 "[ . 1 . 2]" 1
246 1 8 ILE MG 1 12 VAL HA 6.000 . 6.000 3.571 3.395 3.639 . 0 0 "[ . 1 . 2]" 1
247 1 12 VAL HA 1 12 VAL MG1 3.360 . 3.360 2.500 2.492 2.514 . 0 0 "[ . 1 . 2]" 1
248 1 12 VAL HA 1 12 VAL MG2 3.360 . 3.360 2.184 2.151 2.203 . 0 0 "[ . 1 . 2]" 1
249 1 10 GLU HA 1 12 VAL MG2 6.000 . 6.000 5.052 5.043 5.064 . 0 0 "[ . 1 . 2]" 1
250 1 11 LYS QB 1 12 VAL MG2 6.700 . 6.700 3.459 3.426 3.560 . 0 0 "[ . 1 . 2]" 1
251 1 13 SER HA 1 13 SER QB 2.800 . 2.800 2.163 2.161 2.179 . 0 0 "[ . 1 . 2]" 1
252 1 7 ALA MB 1 15 ILE HA 6.000 . 6.000 3.944 3.894 3.987 . 0 0 "[ . 1 . 2]" 1
253 1 15 ILE HA 1 15 ILE QG 3.808 . 3.808 2.922 2.881 2.953 . 0 0 "[ . 1 . 2]" 1
254 1 6 ALA MB 1 15 ILE MG 4.900 . 4.900 3.453 3.411 3.472 . 0 0 "[ . 1 . 2]" 1
255 1 6 ALA HA 1 15 ILE MD 3.360 . 3.360 1.861 1.765 2.140 0.035 1 0 "[ . 1 . 2]" 1
256 1 6 ALA MB 1 15 ILE MD 4.030 . 4.030 2.071 1.976 2.160 . 0 0 "[ . 1 . 2]" 1
257 1 15 ILE HA 1 15 ILE MD 3.360 . 3.360 2.007 1.871 2.282 . 0 0 "[ . 1 . 2]" 1
258 1 16 ILE HA 1 16 ILE QG 3.808 . 3.808 2.180 2.174 2.190 . 0 0 "[ . 1 . 2]" 1
259 1 4 SER HA 1 16 ILE MG 4.080 . 4.080 3.264 3.017 3.400 . 0 0 "[ . 1 . 2]" 1
260 1 16 ILE MG 1 17 ALA HA 4.080 . 4.080 3.404 3.394 3.412 . 0 0 "[ . 1 . 2]" 1
261 1 16 ILE HB 1 16 ILE MD 3.360 . 3.360 2.480 2.447 2.507 . 0 0 "[ . 1 . 2]" 1
262 1 15 ILE MG 1 17 ALA MB 4.030 . 4.030 2.846 2.840 2.858 . 0 0 "[ . 1 . 2]" 1
263 1 18 ILE HA 1 18 ILE QG 3.808 . 3.808 2.340 2.278 2.390 . 0 0 "[ . 1 . 2]" 1
264 1 3 HIS HD2 1 18 ILE MG 4.080 . 4.080 2.267 1.906 2.596 . 0 0 "[ . 1 . 2]" 1
265 1 18 ILE MG 1 20 GLU QG 4.560 . 4.560 2.599 2.411 2.743 . 0 0 "[ . 1 . 2]" 1
266 1 3 HIS HD2 1 18 ILE MD 6.000 . 6.000 4.480 4.311 4.669 . 0 0 "[ . 1 . 2]" 1
267 1 3 HIS HA 1 18 ILE MD 4.080 . 4.080 3.148 2.897 3.400 . 0 0 "[ . 1 . 2]" 1
268 1 18 ILE MG 1 19 ASN HA 6.000 . 6.000 3.498 3.389 3.709 . 0 0 "[ . 1 . 2]" 1
269 1 19 ASN QB 1 22 VAL QG 6.700 . 6.700 2.342 2.119 2.631 . 0 0 "[ . 1 . 2]" 1
270 1 20 GLU HA 1 20 GLU QG 3.400 . 3.400 2.458 2.389 3.030 . 0 0 "[ . 1 . 2]" 1
271 1 20 GLU HA 1 25 ALA HA 3.400 . 3.400 3.124 2.991 3.285 . 0 0 "[ . 1 . 2]" 1
272 1 20 GLU HA 1 25 ALA MB 3.360 . 3.360 1.944 1.838 2.182 . 0 0 "[ . 1 . 2]" 1
273 1 20 GLU QB 1 25 ALA MB 6.000 . 6.000 3.195 3.044 3.517 . 0 0 "[ . 1 . 2]" 1
274 1 20 GLU QG 1 25 ALA MB 6.000 . 6.000 2.660 2.521 3.560 . 0 0 "[ . 1 . 2]" 1
275 1 21 ASP HA 1 21 ASP QB 2.800 . 2.800 2.394 2.388 2.400 . 0 0 "[ . 1 . 2]" 1
276 1 21 ASP HA 1 22 VAL QG 6.700 . 6.700 4.369 4.323 4.605 . 0 0 "[ . 1 . 2]" 1
277 1 21 ASP QB 1 22 VAL QG 6.700 . 6.700 3.138 3.053 3.494 . 0 0 "[ . 1 . 2]" 1
278 1 22 VAL HA 1 22 VAL HB 2.800 . 2.800 2.648 2.299 2.737 . 0 0 "[ . 1 . 2]" 1
279 1 22 VAL QG 1 25 ALA HA 3.750 . 3.750 2.173 2.073 2.269 . 0 0 "[ . 1 . 2]" 1
280 1 22 VAL QG 1 25 ALA MB 5.470 . 5.470 3.384 3.382 3.389 . 0 0 "[ . 1 . 2]" 1
281 1 23 SER HA 1 24 PRO QB 5.600 . 5.600 3.782 3.758 3.822 . 0 0 "[ . 1 . 2]" 1
282 1 23 SER HA 1 23 SER QB 2.800 . 2.800 2.258 2.156 2.451 . 0 0 "[ . 1 . 2]" 1
283 1 23 SER QB 1 24 PRO HA 5.000 . 5.000 3.417 3.055 3.584 . 0 0 "[ . 1 . 2]" 1
284 1 22 VAL HB 1 25 ALA HA 5.000 . 5.000 3.752 3.350 4.995 . 0 0 "[ . 1 . 2]" 1
285 1 18 ILE MG 1 25 ALA MB 4.900 . 4.900 3.348 3.097 3.408 . 0 0 "[ . 1 . 2]" 1
286 2 26 LEU HA 2 27 SER HG 5.000 . 5.000 6.281 5.228 7.361 2.361 4 19 "[ -*+****************]" 1
287 2 27 SER HA 2 28 PRO QB 6.000 . 6.000 4.814 4.745 4.865 . 0 0 "[ . 1 . 2]" 1
288 2 28 PRO QB 2 29 ASP HA 6.000 . 6.000 3.763 3.730 3.868 . 0 0 "[ . 1 . 2]" 1
289 2 29 ASP HA 2 29 ASP QB 2.800 . 2.800 2.386 2.185 2.403 . 0 0 "[ . 1 . 2]" 1
290 2 30 ASP HA 2 31 ILE HA 5.000 . 5.000 4.748 4.681 4.817 . 0 0 "[ . 1 . 2]" 1
291 2 30 ASP HA 2 31 ILE HB 5.600 . 5.600 5.951 5.906 5.983 0.383 20 0 "[ . 1 . 2]" 1
292 2 27 SER HG 2 30 ASP QB 5.000 . 5.000 5.576 3.580 6.534 1.534 19 14 "[ ** * *****- *** +*]" 1
293 2 31 ILE HA 2 31 ILE HB 2.800 . 2.800 3.015 3.011 3.018 0.218 10 0 "[ . 1 . 2]" 1
294 2 31 ILE HA 2 31 ILE QG 3.400 . 3.400 2.269 2.232 2.301 . 0 0 "[ . 1 . 2]" 1
295 2 32 GLU HA 2 32 GLU QG 3.808 . 3.808 2.732 2.384 3.340 . 0 0 "[ . 1 . 2]" 1
296 2 33 GLN HA 2 33 GLN QE 4.080 . 4.080 4.611 3.806 5.374 1.294 14 9 "[ * ** 1- *+. * **]" 1
297 2 35 PHE HA 2 35 PHE QD 3.750 . 3.750 2.922 2.472 3.188 . 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 2
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 0.444
_Distance_constraint_stats_list.Viol_max 0.010
_Distance_constraint_stats_list.Viol_rms 0.0020
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0006
_Distance_constraint_stats_list.Viol_average_violations_only 0.0074
_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 5 GLY 0.022 0.010 14 0 "[ . 1 . 2]"
1 16 ILE 0.022 0.010 14 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 5 GLY O 1 16 ILE H 2.000 . 2.500 2.223 1.862 2.510 0.010 14 0 "[ . 1 . 2]" 2
2 1 5 GLY O 1 16 ILE N 3.000 2.300 3.500 3.122 2.758 3.373 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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