NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
454801 |
3leu   |
4507 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_3leu
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 280
_Distance_constraint_stats_list.Viol_count 277
_Distance_constraint_stats_list.Viol_total 425.414
_Distance_constraint_stats_list.Viol_max 0.836
_Distance_constraint_stats_list.Viol_rms 0.0389
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0042
_Distance_constraint_stats_list.Viol_average_violations_only 0.0808
_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 LYS 0.000 0.000 . 0 "[ . 1 . ]"
1 2 TYR 0.569 0.169 11 0 "[ . 1 . ]"
1 3 TYR 5.418 0.836 11 5 "[ . * -1+ *. * ]"
1 4 GLY 2.455 0.359 17 0 "[ . 1 . ]"
1 5 ASN 2.298 0.359 17 0 "[ . 1 . ]"
1 6 GLY 3.471 0.361 10 0 "[ . 1 . ]"
1 7 VAL 3.731 0.361 10 0 "[ . 1 . ]"
1 8 HIS 1.754 0.686 2 2 "[ + . 1 . - ]"
1 9 CYS 0.284 0.037 3 0 "[ . 1 . ]"
1 10 THR 0.002 0.002 4 0 "[ . 1 . ]"
1 11 LYS 0.783 0.229 7 0 "[ . 1 . ]"
1 12 SER 0.796 0.229 7 0 "[ . 1 . ]"
1 13 GLY 0.022 0.013 2 0 "[ . 1 . ]"
1 14 CYS 0.350 0.059 15 0 "[ . 1 . ]"
1 15 SER 0.232 0.059 15 0 "[ . 1 . ]"
1 16 VAL 0.082 0.050 19 0 "[ . 1 . ]"
1 17 ASN 1.730 0.333 8 0 "[ . 1 . ]"
1 18 TRP 0.620 0.150 6 0 "[ . 1 . ]"
1 19 GLY 0.170 0.107 6 0 "[ . 1 . ]"
1 20 GLU 0.342 0.333 8 0 "[ . 1 . ]"
1 21 ALA 0.133 0.044 6 0 "[ . 1 . ]"
1 22 PHE 0.720 0.047 1 0 "[ . 1 . ]"
1 23 SER 0.009 0.004 15 0 "[ . 1 . ]"
1 24 ALA 0.217 0.019 18 0 "[ . 1 . ]"
1 25 GLY 1.225 0.070 17 0 "[ . 1 . ]"
1 26 VAL 1.985 0.070 17 0 "[ . 1 . ]"
1 27 HIS 0.225 0.019 18 0 "[ . 1 . ]"
1 28 ARG 0.063 0.016 17 0 "[ . 1 . ]"
1 29 LEU 0.017 0.005 15 0 "[ . 1 . ]"
1 30 ALA 0.047 0.011 18 0 "[ . 1 . ]"
1 31 ASN 3.586 0.644 19 4 "[ * . 1 - . *+]"
1 32 GLY 3.477 0.644 19 4 "[ * . 1 - . *+]"
1 33 GLY 0.003 0.002 13 0 "[ . 1 . ]"
1 34 ASN 0.013 0.013 11 0 "[ . 1 . ]"
1 35 GLY 0.013 0.013 11 0 "[ . 1 . ]"
1 36 PHE 0.000 0.000 . 0 "[ . 1 . ]"
1 37 TRP 0.013 0.004 4 0 "[ . 1 . ]"
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 LYS HA 1 2 TYR H 2.500 . 2.500 2.154 2.006 2.492 . 0 0 "[ . 1 . ]" 1
2 1 1 LYS QB 1 2 TYR H 3.200 . 4.200 3.182 2.551 3.800 . 0 0 "[ . 1 . ]" 1
3 1 2 TYR H 1 3 TYR H 3.200 . 3.200 2.492 1.905 3.206 0.006 2 0 "[ . 1 . ]" 1
4 1 2 TYR HA 1 3 TYR H 3.200 . 3.200 2.852 2.340 3.369 0.169 11 0 "[ . 1 . ]" 1
5 1 2 TYR QB 1 3 TYR H 4.000 . 5.000 3.801 2.945 4.087 . 0 0 "[ . 1 . ]" 1
6 1 2 TYR QD 1 7 VAL QG 4.000 . 8.400 4.341 2.620 5.661 . 0 0 "[ . 1 . ]" 1
7 1 1 LYS HA 1 2 TYR QE 4.000 . 6.000 4.531 3.707 5.272 . 0 0 "[ . 1 . ]" 1
8 1 3 TYR H 1 4 GLY H 3.200 . 3.200 2.952 2.237 3.235 0.035 11 0 "[ . 1 . ]" 1
9 1 2 TYR H 1 3 TYR QD 3.200 . 5.200 3.471 1.877 4.809 . 0 0 "[ . 1 . ]" 1
10 1 2 TYR QD 1 3 TYR H 3.200 . 5.200 4.406 3.249 5.028 . 0 0 "[ . 1 . ]" 1
11 1 3 TYR HA 1 4 GLY H 3.200 . 3.200 2.883 2.545 3.332 0.132 19 0 "[ . 1 . ]" 1
12 1 3 TYR HB3 1 4 GLY H 5.000 . 5.000 4.438 3.782 4.719 . 0 0 "[ . 1 . ]" 1
13 1 3 TYR HB2 1 4 GLY H 5.000 . 5.000 4.162 3.248 4.501 . 0 0 "[ . 1 . ]" 1
14 1 1 LYS QB 1 3 TYR QE 4.000 . 7.000 4.316 1.871 5.783 . 0 0 "[ . 1 . ]" 1
15 1 1 LYS QD 1 3 TYR QE 4.000 . 7.000 4.410 1.751 5.475 . 0 0 "[ . 1 . ]" 1
16 1 4 GLY H 1 5 ASN H 4.000 . 4.000 3.347 2.016 4.041 0.041 18 0 "[ . 1 . ]" 1
17 1 4 GLY HA3 1 5 ASN H 4.000 . 4.000 2.829 2.003 3.585 . 0 0 "[ . 1 . ]" 1
18 1 4 GLY HA2 1 5 ASN H 3.200 . 3.200 2.889 2.065 3.559 0.359 17 0 "[ . 1 . ]" 1
19 1 5 ASN H 1 7 VAL H 5.000 . 5.500 4.544 3.310 5.660 0.160 18 0 "[ . 1 . ]" 1
20 1 5 ASN QB 1 6 GLY H 3.200 . 4.200 2.779 1.560 3.833 . 0 0 "[ . 1 . ]" 1
21 1 6 GLY H 1 7 VAL H 3.200 . 3.200 2.471 1.902 3.233 0.033 17 0 "[ . 1 . ]" 1
22 1 6 GLY HA3 1 7 VAL H 3.200 . 3.200 3.291 2.363 3.561 0.361 10 0 "[ . 1 . ]" 1
23 1 6 GLY HA2 1 7 VAL H 4.000 . 4.000 2.982 2.016 3.559 . 0 0 "[ . 1 . ]" 1
24 1 7 VAL H 1 8 HIS H 3.200 . 3.200 2.607 1.949 3.232 0.032 12 0 "[ . 1 . ]" 1
25 1 7 VAL HA 1 8 HIS H 4.000 . 4.000 3.349 2.463 3.544 . 0 0 "[ . 1 . ]" 1
26 1 7 VAL HA 1 16 VAL QG 4.000 . 5.000 2.772 1.756 3.786 . 0 0 "[ . 1 . ]" 1
27 1 7 VAL HB 1 8 HIS H 5.000 . 5.000 2.987 1.900 4.394 . 0 0 "[ . 1 . ]" 1
28 1 7 VAL QG 1 8 HIS H 3.200 . 5.600 2.919 1.801 3.853 . 0 0 "[ . 1 . ]" 1
29 1 7 VAL QG 1 14 CYS HB2 5.000 . 7.400 4.186 2.775 5.262 . 0 0 "[ . 1 . ]" 1
30 1 7 VAL QG 1 14 CYS HB3 4.000 . 6.400 3.121 1.602 4.094 . 0 0 "[ . 1 . ]" 1
31 1 7 VAL QG 1 16 VAL QG 2.500 . 5.900 2.185 0.948 3.172 . 0 0 "[ . 1 . ]" 1
32 1 8 HIS H 1 9 CYS H 3.200 . 3.200 3.049 2.626 3.237 0.037 3 0 "[ . 1 . ]" 1
33 1 9 CYS H 1 10 THR H 5.000 . 5.000 4.366 3.873 4.692 . 0 0 "[ . 1 . ]" 1
34 1 8 HIS HA 1 9 CYS H 2.500 . 2.500 2.329 2.133 2.522 0.022 12 0 "[ . 1 . ]" 1
35 1 8 HIS HB3 1 9 CYS H 4.964 . 4.964 4.430 4.295 4.650 . 0 0 "[ . 1 . ]" 1
36 1 8 HIS HD2 1 10 THR HG1 5.000 . 6.000 3.768 1.733 4.798 . 0 0 "[ . 1 . ]" 1
37 1 9 CYS HA 1 10 THR H 2.500 . 2.500 2.122 2.011 2.502 0.002 4 0 "[ . 1 . ]" 1
38 1 9 CYS HA 1 14 CYS HA 2.500 . 2.500 2.288 1.900 2.511 0.011 6 0 "[ . 1 . ]" 1
39 1 9 CYS HA 1 14 CYS HB2 4.969 . 4.969 4.734 3.770 5.004 0.035 11 0 "[ . 1 . ]" 1
40 1 10 THR HA 1 11 LYS H 4.000 . 4.000 2.935 2.034 3.557 . 0 0 "[ . 1 . ]" 1
41 1 11 LYS H 1 12 SER H 3.200 . 3.200 2.805 1.895 3.217 0.017 4 0 "[ . 1 . ]" 1
42 1 10 THR HG1 1 11 LYS H 4.000 . 5.000 3.041 1.706 4.252 . 0 0 "[ . 1 . ]" 1
43 1 11 LYS HA 1 12 SER H 3.200 . 3.200 2.861 2.281 3.429 0.229 7 0 "[ . 1 . ]" 1
44 1 11 LYS HA 1 13 GLY H 5.000 . 5.000 4.470 3.863 5.000 0.000 4 0 "[ . 1 . ]" 1
45 1 11 LYS QB 1 12 SER H 4.000 . 5.000 3.569 1.545 4.068 . 0 0 "[ . 1 . ]" 1
46 1 12 SER H 1 13 GLY H 3.200 . 3.200 2.372 1.899 3.213 0.013 2 0 "[ . 1 . ]" 1
47 1 13 GLY H 1 14 CYS H 5.000 . 5.000 4.343 3.808 4.704 . 0 0 "[ . 1 . ]" 1
48 1 13 GLY HA3 1 14 CYS H 3.200 . 3.200 2.633 2.057 3.202 0.002 19 0 "[ . 1 . ]" 1
49 1 13 GLY HA2 1 14 CYS H 3.200 . 3.200 2.471 2.042 3.208 0.008 11 0 "[ . 1 . ]" 1
50 1 14 CYS H 1 15 SER H 4.000 . 4.000 2.888 2.095 4.059 0.059 15 0 "[ . 1 . ]" 1
51 1 9 CYS HA 1 14 CYS H 5.000 . 5.000 4.758 4.105 5.030 0.030 3 0 "[ . 1 . ]" 1
52 1 14 CYS HA 1 15 SER H 4.000 . 4.000 3.467 3.069 3.552 . 0 0 "[ . 1 . ]" 1
53 1 14 CYS HB3 1 15 SER H 3.200 . 3.200 2.745 1.899 3.240 0.040 19 0 "[ . 1 . ]" 1
54 1 15 SER H 1 16 VAL H 4.000 . 4.000 2.989 1.900 4.022 0.022 5 0 "[ . 1 . ]" 1
55 1 15 SER QB 1 16 VAL H 4.000 . 5.000 3.746 2.594 4.083 . 0 0 "[ . 1 . ]" 1
56 1 16 VAL H 1 17 ASN H 5.000 . 5.000 4.324 3.225 4.687 . 0 0 "[ . 1 . ]" 1
57 1 16 VAL HA 1 17 ASN H 2.500 . 2.500 2.118 2.003 2.427 . 0 0 "[ . 1 . ]" 1
58 1 16 VAL QG 1 17 ASN H 5.000 . 5.000 3.005 2.007 3.708 . 0 0 "[ . 1 . ]" 1
59 1 16 VAL QG 1 21 ALA MB . . 5.200 3.064 2.658 3.488 . 0 0 "[ . 1 . ]" 1
60 1 17 ASN H 1 18 TRP H 5.000 . 5.000 4.415 2.471 4.699 . 0 0 "[ . 1 . ]" 1
61 1 17 ASN HA 1 18 TRP H 3.200 . 3.200 2.219 2.016 3.234 0.034 6 0 "[ . 1 . ]" 1
62 1 17 ASN HB3 1 20 GLU QB 2.500 . 3.500 1.932 1.315 3.833 0.333 8 0 "[ . 1 . ]" 1
63 1 17 ASN HB2 1 20 GLU QB 4.000 . 5.000 2.685 1.311 3.498 . 0 0 "[ . 1 . ]" 1
64 1 17 ASN HD22 1 20 GLU QG 4.000 . 5.000 3.533 2.563 4.474 . 0 0 "[ . 1 . ]" 1
65 1 17 ASN HD22 1 20 GLU QB 4.000 . 5.000 3.470 2.525 4.166 . 0 0 "[ . 1 . ]" 1
66 1 17 ASN HD21 1 20 GLU QG 4.000 . 5.000 2.732 1.736 4.524 . 0 0 "[ . 1 . ]" 1
67 1 17 ASN HD21 1 20 GLU QB 5.000 . 6.000 2.538 1.440 3.933 . 0 0 "[ . 1 . ]" 1
68 1 18 TRP H 1 19 GLY H 3.200 . 3.200 2.300 1.925 3.252 0.052 6 0 "[ . 1 . ]" 1
69 1 18 TRP H 1 18 TRP HD1 4.000 . 4.000 3.624 3.315 4.036 0.036 6 0 "[ . 1 . ]" 1
70 1 18 TRP HA 1 19 GLY H 4.000 . 4.000 3.507 3.385 3.561 . 0 0 "[ . 1 . ]" 1
71 1 18 TRP HA 1 21 ALA H 3.200 . 3.200 3.195 3.110 3.244 0.044 6 0 "[ . 1 . ]" 1
72 1 18 TRP HA 1 21 ALA MB 2.500 . 3.500 2.216 1.991 2.530 . 0 0 "[ . 1 . ]" 1
73 1 16 VAL QG 1 18 TRP HA 4.000 . 5.000 3.519 2.898 4.039 . 0 0 "[ . 1 . ]" 1
74 1 18 TRP HB3 1 19 GLY H 4.000 . 4.000 3.723 3.560 4.010 0.010 6 0 "[ . 1 . ]" 1
75 1 18 TRP HB2 1 19 GLY H 3.200 . 3.200 2.727 2.425 3.307 0.107 6 0 "[ . 1 . ]" 1
76 1 18 TRP HB3 1 21 ALA MB 4.949 . 5.949 4.151 3.889 4.386 . 0 0 "[ . 1 . ]" 1
77 1 16 VAL QG 1 18 TRP HD1 6.000 . 7.000 4.863 3.045 5.495 . 0 0 "[ . 1 . ]" 1
78 1 18 TRP HE3 1 21 ALA MB 3.200 . 4.200 2.815 2.366 3.318 . 0 0 "[ . 1 . ]" 1
79 1 16 VAL QG 1 18 TRP HE3 3.200 . 4.200 3.250 2.817 3.509 . 0 0 "[ . 1 . ]" 1
80 1 18 TRP HZ3 1 21 ALA MB 5.000 . 6.000 3.827 3.238 4.514 . 0 0 "[ . 1 . ]" 1
81 1 16 VAL QG 1 18 TRP HZ3 5.000 . 5.000 2.828 2.347 3.535 . 0 0 "[ . 1 . ]" 1
82 1 16 VAL QG 1 18 TRP HH2 5.000 . 6.000 2.778 2.198 3.399 . 0 0 "[ . 1 . ]" 1
83 1 16 VAL QG 1 18 TRP HZ2 5.000 . 6.000 3.168 2.245 3.869 . 0 0 "[ . 1 . ]" 1
84 1 19 GLY H 1 20 GLU H 3.200 . 3.200 2.461 1.897 2.710 . 0 0 "[ . 1 . ]" 1
85 1 19 GLY H 1 21 ALA H 4.000 . 4.000 3.660 2.936 4.002 0.002 8 0 "[ . 1 . ]" 1
86 1 19 GLY HA3 1 20 GLU H 3.200 . 3.200 2.750 2.639 2.871 . 0 0 "[ . 1 . ]" 1
87 1 19 GLY HA2 1 20 GLU H 4.000 . 4.000 3.532 3.507 3.556 . 0 0 "[ . 1 . ]" 1
88 1 19 GLY HA3 1 22 PHE QB 4.000 . 5.000 4.216 3.810 4.500 . 0 0 "[ . 1 . ]" 1
89 1 19 GLY HA2 1 22 PHE QB 3.200 . 4.200 2.778 2.230 3.143 . 0 0 "[ . 1 . ]" 1
90 1 20 GLU H 1 21 ALA H 3.200 . 3.200 2.527 2.442 2.595 . 0 0 "[ . 1 . ]" 1
91 1 20 GLU HA 1 21 ALA H 4.000 . 4.000 3.486 3.422 3.505 . 0 0 "[ . 1 . ]" 1
92 1 20 GLU HA 1 23 SER H 3.200 . 3.200 3.073 2.818 3.204 0.004 15 0 "[ . 1 . ]" 1
93 1 29 LEU HA 1 30 ALA H 4.000 . 4.000 3.486 3.471 3.543 . 0 0 "[ . 1 . ]" 1
94 1 20 GLU QB 1 21 ALA H 3.200 . 4.200 2.901 2.722 3.169 . 0 0 "[ . 1 . ]" 1
95 1 21 ALA H 1 22 PHE H 3.200 . 3.200 2.451 2.292 2.542 . 0 0 "[ . 1 . ]" 1
96 1 21 ALA H 1 24 ALA MB 5.000 . 6.000 4.345 4.241 4.463 . 0 0 "[ . 1 . ]" 1
97 1 21 ALA HA 1 22 PHE H 4.000 . 4.000 3.486 3.455 3.497 . 0 0 "[ . 1 . ]" 1
98 1 21 ALA HA 1 24 ALA MB 2.500 . 3.500 1.892 1.802 1.975 . 0 0 "[ . 1 . ]" 1
99 1 21 ALA HA 1 24 ALA H 3.200 . 3.200 2.857 2.822 2.924 . 0 0 "[ . 1 . ]" 1
100 1 21 ALA HA 1 25 GLY H 4.000 . 4.000 3.670 3.282 3.800 . 0 0 "[ . 1 . ]" 1
101 1 21 ALA MB 1 22 PHE H 3.200 . 4.200 2.837 2.672 2.987 . 0 0 "[ . 1 . ]" 1
102 1 21 ALA MB 1 24 ALA MB 3.200 . 5.200 3.411 3.392 3.439 . 0 0 "[ . 1 . ]" 1
103 1 22 PHE H 1 23 SER H 3.200 . 3.200 2.372 2.271 2.423 . 0 0 "[ . 1 . ]" 1
104 1 22 PHE H 1 24 ALA H 4.000 . 4.000 3.613 3.483 3.704 . 0 0 "[ . 1 . ]" 1
105 1 22 PHE H 1 22 PHE QD 4.000 . 6.000 4.095 3.623 4.318 . 0 0 "[ . 1 . ]" 1
106 1 22 PHE HA 1 25 GLY H 3.200 . 3.200 2.980 2.872 3.066 . 0 0 "[ . 1 . ]" 1
107 1 22 PHE HA 1 26 VAL H 3.200 . 3.200 3.238 3.230 3.247 0.047 1 0 "[ . 1 . ]" 1
108 1 22 PHE HA 1 26 VAL MG2 5.000 . 6.000 3.794 3.600 4.388 . 0 0 "[ . 1 . ]" 1
109 1 22 PHE QB 1 23 SER H 3.200 . 4.200 2.732 2.608 2.932 . 0 0 "[ . 1 . ]" 1
110 1 22 PHE QD 1 23 SER H 4.000 . 6.000 4.073 3.319 4.686 . 0 0 "[ . 1 . ]" 1
111 1 23 SER H 1 24 ALA H 3.200 . 3.200 2.385 2.310 2.430 . 0 0 "[ . 1 . ]" 1
112 1 21 ALA MB 1 24 ALA H 4.000 . 5.000 4.279 4.271 4.289 . 0 0 "[ . 1 . ]" 1
113 1 24 ALA HA 1 25 GLY H 4.000 . 4.000 3.472 3.446 3.496 . 0 0 "[ . 1 . ]" 1
114 1 24 ALA HA 1 27 HIS H 3.200 . 3.200 3.197 2.950 3.219 0.019 18 0 "[ . 1 . ]" 1
115 1 24 ALA HA 1 28 ARG H 4.000 . 4.000 3.862 3.572 4.008 0.008 13 0 "[ . 1 . ]" 1
116 1 24 ALA HA 1 27 HIS QB 3.200 . 4.200 2.242 1.948 2.734 . 0 0 "[ . 1 . ]" 1
117 1 24 ALA MB 1 25 GLY H 3.200 . 4.200 2.914 2.808 3.010 . 0 0 "[ . 1 . ]" 1
118 1 24 ALA MB 1 27 HIS QB 4.000 . 6.000 3.724 3.417 4.306 . 0 0 "[ . 1 . ]" 1
119 1 25 GLY H 1 27 HIS H 4.000 . 4.000 3.534 3.389 4.009 0.009 17 0 "[ . 1 . ]" 1
120 1 25 GLY H 1 28 ARG H 5.000 . 5.000 4.272 4.123 4.464 . 0 0 "[ . 1 . ]" 1
121 1 25 GLY H 1 26 VAL HA 5.000 . 5.000 5.040 5.025 5.070 0.070 17 0 "[ . 1 . ]" 1
122 1 25 GLY H 1 26 VAL HB 4.000 . 4.000 4.011 3.881 4.037 0.037 3 0 "[ . 1 . ]" 1
123 1 25 GLY H 1 26 VAL MG2 5.000 . 6.000 4.405 4.307 4.804 . 0 0 "[ . 1 . ]" 1
124 1 25 GLY HA2 1 26 VAL H 4.000 . 4.000 3.527 3.516 3.535 . 0 0 "[ . 1 . ]" 1
125 1 25 GLY HA3 1 26 VAL H 3.200 . 3.200 2.655 2.622 2.680 . 0 0 "[ . 1 . ]" 1
126 1 25 GLY HA2 1 28 ARG QB 2.500 . 3.500 2.072 1.797 2.683 . 0 0 "[ . 1 . ]" 1
127 1 25 GLY HA3 1 28 ARG QB 4.000 . 5.000 3.551 3.348 4.108 . 0 0 "[ . 1 . ]" 1
128 1 24 ALA MB 1 25 GLY HA2 5.000 . 6.000 4.142 4.109 4.166 . 0 0 "[ . 1 . ]" 1
129 1 24 ALA MB 1 25 GLY HA3 5.000 . 6.000 4.471 4.430 4.515 . 0 0 "[ . 1 . ]" 1
130 1 25 GLY HA3 1 26 VAL MG2 6.000 . 6.000 4.479 4.349 4.928 . 0 0 "[ . 1 . ]" 1
131 1 26 VAL H 1 27 HIS H 3.200 . 3.200 2.747 2.620 2.998 . 0 0 "[ . 1 . ]" 1
132 1 26 VAL H 1 28 ARG H 4.000 . 4.000 3.983 3.741 4.016 0.016 17 0 "[ . 1 . ]" 1
133 1 26 VAL HA 1 27 HIS H 4.000 . 4.000 3.508 3.486 3.531 . 0 0 "[ . 1 . ]" 1
134 1 26 VAL HA 1 30 ALA H 5.000 . 5.000 4.138 3.723 4.670 . 0 0 "[ . 1 . ]" 1
135 1 26 VAL HA 1 29 LEU H 4.000 . 4.000 3.585 3.422 3.901 . 0 0 "[ . 1 . ]" 1
136 1 26 VAL HA 1 29 LEU QB 4.000 . 5.000 3.655 3.163 4.176 . 0 0 "[ . 1 . ]" 1
137 1 26 VAL HA 1 29 LEU HG 3.200 . 3.200 2.677 1.918 3.201 0.001 17 0 "[ . 1 . ]" 1
138 1 26 VAL HA 1 29 LEU QD 3.200 . 5.600 3.277 1.802 3.945 . 0 0 "[ . 1 . ]" 1
139 1 26 VAL HA 1 30 ALA MB 5.000 . 6.000 4.379 3.961 4.747 . 0 0 "[ . 1 . ]" 1
140 1 26 VAL HB 1 27 HIS H 3.200 . 3.200 2.685 2.517 2.767 . 0 0 "[ . 1 . ]" 1
141 1 26 VAL MG1 1 27 HIS H 4.000 . 5.000 3.110 2.108 3.332 . 0 0 "[ . 1 . ]" 1
142 1 26 VAL MG2 1 27 HIS H 4.000 . 5.000 4.086 3.942 4.137 . 0 0 "[ . 1 . ]" 1
143 1 26 VAL MG1 1 29 LEU QB 5.000 . 7.000 4.641 4.339 5.096 . 0 0 "[ . 1 . ]" 1
144 1 26 VAL MG1 1 30 ALA MB 3.200 . 5.200 3.066 2.660 3.381 . 0 0 "[ . 1 . ]" 1
145 1 27 HIS H 1 28 ARG H 3.200 . 3.200 2.475 2.327 2.628 . 0 0 "[ . 1 . ]" 1
146 1 27 HIS HA 1 28 ARG H 4.000 . 4.000 3.487 3.438 3.507 . 0 0 "[ . 1 . ]" 1
147 1 27 HIS HA 1 30 ALA MB 2.500 . 3.500 2.021 1.609 2.299 . 0 0 "[ . 1 . ]" 1
148 1 27 HIS QB 1 28 ARG H 3.200 . 4.200 2.679 2.453 3.180 . 0 0 "[ . 1 . ]" 1
149 1 27 HIS QB 1 30 ALA MB 4.000 . 6.000 4.021 3.234 4.349 . 0 0 "[ . 1 . ]" 1
150 1 26 VAL MG1 1 27 HIS HD2 5.000 . 6.000 4.164 3.095 4.858 . 0 0 "[ . 1 . ]" 1
151 1 28 ARG H 1 29 LEU QB 5.000 . 6.000 5.164 4.712 5.438 . 0 0 "[ . 1 . ]" 1
152 1 28 ARG HA 1 31 ASN HB2 5.000 . 5.000 3.781 2.626 4.859 . 0 0 "[ . 1 . ]" 1
153 1 28 ARG HA 1 29 LEU QD 5.000 . 7.400 4.191 3.782 5.365 . 0 0 "[ . 1 . ]" 1
154 1 28 ARG QB 1 29 LEU H 2.500 . 3.500 2.438 2.107 2.624 . 0 0 "[ . 1 . ]" 1
155 1 28 ARG QB 1 29 LEU QD 2.500 . 5.900 2.232 1.556 3.711 . 0 0 "[ . 1 . ]" 1
156 1 29 LEU H 1 30 ALA H 3.200 . 3.200 2.457 2.265 2.768 . 0 0 "[ . 1 . ]" 1
157 1 29 LEU H 1 30 ALA MB 5.000 . 6.000 4.190 3.987 4.463 . 0 0 "[ . 1 . ]" 1
158 1 29 LEU QB 1 30 ALA H 3.200 . 4.200 2.852 2.141 3.504 . 0 0 "[ . 1 . ]" 1
159 1 29 LEU HG 1 30 ALA H 4.000 . 4.000 3.689 2.449 4.005 0.005 15 0 "[ . 1 . ]" 1
160 1 29 LEU QD 1 30 ALA H 3.200 . 5.600 3.712 2.632 3.914 . 0 0 "[ . 1 . ]" 1
161 1 30 ALA H 1 31 ASN H 3.200 . 3.200 2.772 2.391 2.963 . 0 0 "[ . 1 . ]" 1
162 1 30 ALA H 1 32 GLY H 5.000 . 5.000 4.804 4.174 5.011 0.011 18 0 "[ . 1 . ]" 1
163 1 27 HIS HA 1 30 ALA H 4.000 . 4.000 3.012 2.699 3.584 . 0 0 "[ . 1 . ]" 1
164 1 30 ALA HA 1 31 ASN H 4.000 . 4.000 3.293 2.942 3.546 . 0 0 "[ . 1 . ]" 1
165 1 30 ALA MB 1 31 ASN H 3.200 . 4.200 3.030 1.813 3.628 . 0 0 "[ . 1 . ]" 1
166 1 31 ASN H 1 32 GLY H 3.200 . 3.200 2.738 2.157 2.837 . 0 0 "[ . 1 . ]" 1
167 1 31 ASN HB2 1 32 GLY H 4.000 . 4.000 3.985 3.311 4.644 0.644 19 4 "[ * . 1 - . *+]" 1
168 1 32 GLY QA 1 33 GLY H 3.200 . 4.200 2.454 2.110 2.760 . 0 0 "[ . 1 . ]" 1
169 1 32 GLY H 1 33 GLY H 3.200 . 3.200 2.685 1.899 3.202 0.002 13 0 "[ . 1 . ]" 1
170 1 34 ASN H 1 35 GLY H 3.200 . 3.200 2.636 1.907 3.213 0.013 11 0 "[ . 1 . ]" 1
171 1 34 ASN QB 1 35 GLY H 3.200 . 4.200 2.810 1.627 3.864 . 0 0 "[ . 1 . ]" 1
172 1 35 GLY H 1 36 PHE H 3.200 . 3.200 2.808 2.334 3.162 . 0 0 "[ . 1 . ]" 1
173 1 35 GLY QA 1 36 PHE H 2.500 . 3.500 2.396 2.113 2.736 . 0 0 "[ . 1 . ]" 1
174 1 36 PHE H 1 37 TRP H 2.500 . 2.500 2.133 1.921 2.399 . 0 0 "[ . 1 . ]" 1
175 1 36 PHE HA 1 37 TRP H 4.000 . 4.000 3.491 3.082 3.558 . 0 0 "[ . 1 . ]" 1
176 1 36 PHE QB 1 37 TRP H 3.200 . 4.200 2.538 2.055 3.685 . 0 0 "[ . 1 . ]" 1
177 1 36 PHE QD 1 37 TRP H 4.000 . 6.000 3.910 2.435 4.891 . 0 0 "[ . 1 . ]" 1
178 1 35 GLY QA 1 37 TRP H 4.000 . 5.000 3.881 3.167 4.298 . 0 0 "[ . 1 . ]" 1
179 1 26 VAL MG2 1 36 PHE QE 4.000 . 7.000 3.759 2.310 5.062 . 0 0 "[ . 1 . ]" 1
180 1 36 PHE QB 1 37 TRP HE3 4.000 . 5.000 3.328 1.935 4.487 . 0 0 "[ . 1 . ]" 1
181 1 2 TYR H 1 2 TYR QB 3.200 . 4.200 3.274 2.594 3.618 . 0 0 "[ . 1 . ]" 1
182 1 2 TYR HA 1 2 TYR QD 3.200 . 5.200 3.408 2.967 3.826 . 0 0 "[ . 1 . ]" 1
183 1 2 TYR QB 1 2 TYR QD 2.500 . 5.500 2.198 2.176 2.318 . 0 0 "[ . 1 . ]" 1
184 1 2 TYR QB 1 2 TYR QE 4.000 . 7.000 3.981 3.971 4.017 . 0 0 "[ . 1 . ]" 1
185 1 3 TYR H 1 3 TYR HB3 4.000 . 4.000 3.473 2.981 4.033 0.033 12 0 "[ . 1 . ]" 1
186 1 3 TYR H 1 3 TYR HB2 3.200 . 3.200 3.049 2.073 4.036 0.836 11 5 "[ . * -1+ *. * ]" 1
187 1 3 TYR HA 1 3 TYR QD 3.200 . 5.200 3.068 1.826 3.817 . 0 0 "[ . 1 . ]" 1
188 1 3 TYR HB3 1 3 TYR QD 2.500 . 3.500 2.489 2.297 2.802 . 0 0 "[ . 1 . ]" 1
189 1 3 TYR HB2 1 3 TYR QD 2.500 . 3.500 2.613 2.340 2.808 . 0 0 "[ . 1 . ]" 1
190 1 3 TYR HB3 1 3 TYR QE 4.000 . 5.000 4.480 4.394 4.617 . 0 0 "[ . 1 . ]" 1
191 1 3 TYR HB2 1 3 TYR QE 4.000 . 5.000 4.487 4.356 4.574 . 0 0 "[ . 1 . ]" 1
192 1 5 ASN H 1 5 ASN QB 2.500 . 3.500 2.581 2.101 3.138 . 0 0 "[ . 1 . ]" 1
193 1 5 ASN QB 1 5 ASN HD22 3.200 . 4.200 3.332 3.242 3.484 . 0 0 "[ . 1 . ]" 1
194 1 7 VAL H 1 7 VAL HB 3.200 . 3.200 2.701 2.094 3.210 0.010 19 0 "[ . 1 . ]" 1
195 1 7 VAL H 1 7 VAL QG 3.200 . 5.600 2.638 1.692 3.396 . 0 0 "[ . 1 . ]" 1
196 1 7 VAL HA 1 7 VAL QG 2.500 . 4.900 2.304 2.266 2.347 . 0 0 "[ . 1 . ]" 1
197 1 8 HIS H 1 8 HIS HB3 4.000 . 4.000 3.656 2.530 4.091 0.091 11 0 "[ . 1 . ]" 1
198 1 8 HIS H 1 8 HIS HB2 4.000 . 4.000 3.217 2.755 4.066 0.066 14 0 "[ . 1 . ]" 1
199 1 8 HIS HA 1 8 HIS HD2 5.000 . 5.000 4.112 2.372 4.922 . 0 0 "[ . 1 . ]" 1
200 1 8 HIS HB3 1 8 HIS HD2 3.200 . 3.200 2.775 2.436 3.886 0.686 2 2 "[ + . 1 . - ]" 1
201 1 8 HIS HB2 1 8 HIS HD2 4.000 . 4.000 3.421 2.695 3.879 . 0 0 "[ . 1 . ]" 1
202 1 9 CYS HA 1 9 CYS QB 2.500 . 3.500 2.466 2.277 2.610 . 0 0 "[ . 1 . ]" 1
203 1 9 CYS QB 1 10 THR H 4.000 . 5.000 3.526 2.145 4.056 . 0 0 "[ . 1 . ]" 1
204 1 10 THR H 1 10 THR HG1 4.000 . 5.000 2.873 2.097 3.434 . 0 0 "[ . 1 . ]" 1
205 1 11 LYS H 1 11 LYS QB 2.500 . 3.500 2.934 2.428 3.172 . 0 0 "[ . 1 . ]" 1
206 1 11 LYS H 1 11 LYS QG 3.200 . 4.200 2.656 1.503 3.820 . 0 0 "[ . 1 . ]" 1
207 1 11 LYS HA 1 11 LYS QB 2.500 . 3.500 2.340 2.187 2.615 . 0 0 "[ . 1 . ]" 1
208 1 11 LYS HA 1 11 LYS QG 3.200 . 4.200 2.900 2.058 3.489 . 0 0 "[ . 1 . ]" 1
209 1 12 SER H 1 12 SER QB 3.200 . 4.200 3.039 2.375 3.639 . 0 0 "[ . 1 . ]" 1
210 1 12 SER HA 1 12 SER QB 2.500 . 3.500 2.391 2.193 2.560 . 0 0 "[ . 1 . ]" 1
211 1 14 CYS H 1 14 CYS HB2 3.200 . 3.200 2.608 2.213 3.012 . 0 0 "[ . 1 . ]" 1
212 1 14 CYS H 1 14 CYS HB3 4.000 . 4.000 3.754 3.394 3.982 . 0 0 "[ . 1 . ]" 1
213 1 14 CYS HB2 1 15 SER H 2.500 . 2.500 2.112 1.898 2.515 0.015 1 0 "[ . 1 . ]" 1
214 1 15 SER H 1 15 SER QB 3.200 . 4.200 3.070 2.130 3.562 . 0 0 "[ . 1 . ]" 1
215 1 16 VAL H 1 16 VAL HB 3.200 . 3.200 2.810 2.175 3.250 0.050 19 0 "[ . 1 . ]" 1
216 1 16 VAL H 1 16 VAL QG 3.200 . 4.200 2.383 1.826 3.209 . 0 0 "[ . 1 . ]" 1
217 1 17 ASN H 1 17 ASN HB3 3.200 . 3.200 3.022 2.589 3.376 0.176 10 0 "[ . 1 . ]" 1
218 1 17 ASN H 1 17 ASN HB2 3.200 . 3.200 2.539 2.170 3.371 0.171 16 0 "[ . 1 . ]" 1
219 1 17 ASN HB3 1 17 ASN HD22 4.000 . 4.000 3.710 3.484 3.962 . 0 0 "[ . 1 . ]" 1
220 1 17 ASN HB2 1 17 ASN HD22 4.000 . 4.000 3.676 3.483 3.946 . 0 0 "[ . 1 . ]" 1
221 1 17 ASN HB3 1 17 ASN HD21 3.200 . 3.200 2.706 2.102 3.292 0.092 9 0 "[ . 1 . ]" 1
222 1 17 ASN HB2 1 17 ASN HD21 3.200 . 3.200 2.603 2.101 3.308 0.108 14 0 "[ . 1 . ]" 1
223 1 18 TRP H 1 18 TRP HB3 4.000 . 4.000 3.757 3.636 4.085 0.085 6 0 "[ . 1 . ]" 1
224 1 18 TRP H 1 18 TRP HB2 3.200 . 3.200 2.590 2.369 3.350 0.150 6 0 "[ . 1 . ]" 1
225 1 18 TRP HA 1 18 TRP HD1 5.000 . 5.000 4.739 4.586 4.804 . 0 0 "[ . 1 . ]" 1
226 1 18 TRP HA 1 18 TRP HE3 2.500 . 2.500 2.052 1.907 2.284 . 0 0 "[ . 1 . ]" 1
227 1 18 TRP HA 1 18 TRP HZ3 5.000 . 5.000 4.313 4.140 4.577 . 0 0 "[ . 1 . ]" 1
228 1 18 TRP HB3 1 18 TRP HD1 4.000 . 4.000 3.580 3.517 3.664 . 0 0 "[ . 1 . ]" 1
229 1 18 TRP HB2 1 18 TRP HD1 3.200 . 3.200 2.582 2.565 2.588 . 0 0 "[ . 1 . ]" 1
230 1 18 TRP HB3 1 18 TRP HE3 3.200 . 3.200 3.076 2.951 3.162 . 0 0 "[ . 1 . ]" 1
231 1 18 TRP HB3 1 18 TRP HZ3 5.749 . 5.749 5.408 5.278 5.513 . 0 0 "[ . 1 . ]" 1
232 1 20 GLU H 1 20 GLU QB 2.500 . 3.500 2.139 2.048 2.545 . 0 0 "[ . 1 . ]" 1
233 1 20 GLU H 1 20 GLU QG 3.200 . 4.200 3.330 2.217 3.787 . 0 0 "[ . 1 . ]" 1
234 1 20 GLU H 1 21 ALA MB 5.000 . 6.000 4.255 4.187 4.307 . 0 0 "[ . 1 . ]" 1
235 1 20 GLU QB 1 21 ALA MB 4.000 . 6.000 3.953 3.776 4.237 . 0 0 "[ . 1 . ]" 1
236 1 21 ALA H 1 21 ALA MB 2.500 . 3.500 2.274 2.262 2.301 . 0 0 "[ . 1 . ]" 1
237 1 22 PHE H 1 22 PHE QB 2.500 . 3.500 2.224 2.118 2.315 . 0 0 "[ . 1 . ]" 1
238 1 22 PHE HA 1 22 PHE QD 3.200 . 5.200 2.912 2.290 3.240 . 0 0 "[ . 1 . ]" 1
239 1 24 ALA H 1 24 ALA MB 2.500 . 3.500 2.281 2.272 2.299 . 0 0 "[ . 1 . ]" 1
240 1 26 VAL H 1 26 VAL HB 2.500 . 2.500 2.344 2.178 2.387 . 0 0 "[ . 1 . ]" 1
241 1 26 VAL H 1 26 VAL MG1 4.000 . 5.000 3.861 3.719 3.888 . 0 0 "[ . 1 . ]" 1
242 1 26 VAL H 1 26 VAL MG2 3.200 . 4.200 2.627 2.530 2.999 . 0 0 "[ . 1 . ]" 1
243 1 26 VAL HA 1 26 VAL MG1 3.200 . 4.200 2.839 2.794 3.031 . 0 0 "[ . 1 . ]" 1
244 1 26 VAL HA 1 26 VAL MG2 2.500 . 3.500 2.425 2.354 2.451 . 0 0 "[ . 1 . ]" 1
245 1 27 HIS H 1 27 HIS QB 2.500 . 3.500 2.107 1.993 2.234 . 0 0 "[ . 1 . ]" 1
246 1 27 HIS QB 1 27 HIS HD2 3.200 . 4.200 2.806 2.380 3.103 . 0 0 "[ . 1 . ]" 1
247 1 28 ARG H 1 28 ARG QB 2.500 . 3.500 2.146 2.060 2.290 . 0 0 "[ . 1 . ]" 1
248 1 28 ARG H 1 28 ARG QG 4.000 . 5.000 3.817 2.924 4.181 . 0 0 "[ . 1 . ]" 1
249 1 29 LEU H 1 29 LEU QB 2.500 . 3.500 2.825 2.688 3.057 . 0 0 "[ . 1 . ]" 1
250 1 29 LEU H 1 29 LEU HG 3.200 . 3.200 2.302 1.898 2.644 . 0 0 "[ . 1 . ]" 1
251 1 29 LEU H 1 29 LEU QD 3.200 . 5.600 2.153 1.707 2.880 . 0 0 "[ . 1 . ]" 1
252 1 29 LEU HA 1 29 LEU QB 2.500 . 3.500 2.293 2.185 2.373 . 0 0 "[ . 1 . ]" 1
253 1 29 LEU HA 1 29 LEU QD 2.500 . 4.900 2.544 2.241 3.544 . 0 0 "[ . 1 . ]" 1
254 1 30 ALA H 1 30 ALA MB 2.500 . 3.500 2.291 2.257 2.342 . 0 0 "[ . 1 . ]" 1
255 1 31 ASN H 1 31 ASN HB3 3.200 . 3.200 2.808 2.227 3.241 0.041 18 0 "[ . 1 . ]" 1
256 1 31 ASN H 1 31 ASN HB2 3.200 . 3.200 2.670 2.186 3.205 0.005 19 0 "[ . 1 . ]" 1
257 1 32 GLY H 1 32 GLY QA 2.500 . 3.500 2.431 2.294 2.607 . 0 0 "[ . 1 . ]" 1
258 1 34 ASN H 1 34 ASN QB 2.500 . 3.500 2.686 2.189 3.109 . 0 0 "[ . 1 . ]" 1
259 1 35 GLY H 1 35 GLY QA 2.500 . 3.500 2.465 2.306 2.610 . 0 0 "[ . 1 . ]" 1
260 1 36 PHE H 1 36 PHE QD 3.200 . 5.200 3.761 2.458 4.617 . 0 0 "[ . 1 . ]" 1
261 1 36 PHE H 1 36 PHE QB 2.500 . 3.500 2.596 2.335 2.924 . 0 0 "[ . 1 . ]" 1
262 1 36 PHE HA 1 36 PHE QB 2.500 . 3.500 2.492 2.287 2.628 . 0 0 "[ . 1 . ]" 1
263 1 36 PHE HA 1 36 PHE QD 3.200 . 5.200 2.999 2.443 3.308 . 0 0 "[ . 1 . ]" 1
264 1 36 PHE QB 1 36 PHE QD 2.500 . 5.500 2.197 2.176 2.270 . 0 0 "[ . 1 . ]" 1
265 1 37 TRP H 1 37 TRP HD1 4.000 . 4.000 3.794 3.103 4.001 0.001 4 0 "[ . 1 . ]" 1
266 1 37 TRP H 1 37 TRP HE3 4.000 . 4.000 3.315 2.628 4.002 0.002 14 0 "[ . 1 . ]" 1
267 1 37 TRP H 1 37 TRP HB3 4.000 . 4.000 3.572 3.021 4.004 0.004 4 0 "[ . 1 . ]" 1
268 1 37 TRP H 1 37 TRP HB2 4.000 . 4.000 3.389 2.900 3.948 . 0 0 "[ . 1 . ]" 1
269 1 23 SER H 1 24 ALA MB 5.000 . 6.000 4.152 4.102 4.194 . 0 0 "[ . 1 . ]" 1
270 1 27 HIS H 1 30 ALA MB 5.000 . 6.000 4.330 4.053 4.609 . 0 0 "[ . 1 . ]" 1
271 1 11 LYS QG 1 12 SER H 4.000 . 5.000 3.865 2.057 4.495 . 0 0 "[ . 1 . ]" 1
272 1 28 ARG H 1 29 LEU HG 5.000 . 5.000 4.377 3.744 4.637 . 0 0 "[ . 1 . ]" 1
273 1 29 LEU QB 1 30 ALA MB 4.000 . 6.000 3.784 3.395 4.261 . 0 0 "[ . 1 . ]" 1
274 1 20 GLU HA 1 23 SER QB 2.500 . 3.500 2.359 1.962 2.622 . 0 0 "[ . 1 . ]" 1
275 1 22 PHE QD 1 23 SER HA 4.000 . 6.000 4.265 3.246 5.177 . 0 0 "[ . 1 . ]" 1
276 1 23 SER HA 1 26 VAL H 5.000 . 5.000 3.427 3.314 3.533 . 0 0 "[ . 1 . ]" 1
277 1 23 SER HA 1 27 HIS H 4.000 . 4.000 3.711 3.600 3.865 . 0 0 "[ . 1 . ]" 1
278 1 23 SER HA 1 26 VAL HB 3.200 . 3.200 2.085 1.899 2.259 . 0 0 "[ . 1 . ]" 1
279 1 23 SER HA 1 26 VAL MG1 4.000 . 5.000 3.249 2.913 3.447 . 0 0 "[ . 1 . ]" 1
280 1 23 SER HA 1 26 VAL MG2 3.200 . 4.200 3.166 2.887 3.334 . 0 0 "[ . 1 . ]" 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 4
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 10 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 15 SER 0.000 0.000 . 0 "[ . 1 . ]"
1 21 ALA 0.000 0.000 . 0 "[ . 1 . ]"
1 22 PHE 0.000 0.000 . 0 "[ . 1 . ]"
1 23 SER 0.000 0.000 . 0 "[ . 1 . ]"
1 24 ALA 0.000 0.000 . 0 "[ . 1 . ]"
1 26 VAL 0.000 0.000 . 0 "[ . 1 . ]"
1 30 ALA 0.000 0.000 . 0 "[ . 1 . ]"
1 32 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 37 TRP 0.000 0.000 . 0 "[ . 1 . ]"
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 10 THR H 1 13 GLY H . . 6.000 4.186 3.184 5.476 . 0 0 "[ . 1 . ]" 2
2 1 23 SER HA 1 24 ALA H . . 4.000 2.784 2.704 2.873 . 0 0 "[ . 1 . ]" 2
3 1 22 PHE QD 1 26 VAL MG2 . . 5.000 2.782 1.929 3.444 . 0 0 "[ . 1 . ]" 2
4 1 21 ALA MB 1 23 SER H . . 6.000 3.688 2.370 4.207 . 0 0 "[ . 1 . ]" 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 53
_Distance_constraint_stats_list.Viol_total 1.999
_Distance_constraint_stats_list.Viol_max 0.008
_Distance_constraint_stats_list.Viol_rms 0.0014
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0007
_Distance_constraint_stats_list.Viol_average_violations_only 0.0020
_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 19 GLY 0.031 0.005 19 0 "[ . 1 . ]"
1 20 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 21 ALA 0.000 0.000 . 0 "[ . 1 . ]"
1 22 PHE 0.009 0.001 6 0 "[ . 1 . ]"
1 23 SER 0.053 0.005 19 0 "[ . 1 . ]"
1 24 ALA 0.041 0.008 13 0 "[ . 1 . ]"
1 25 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 26 VAL 0.011 0.001 6 0 "[ . 1 . ]"
1 27 HIS 0.022 0.004 18 0 "[ . 1 . ]"
1 28 ARG 0.041 0.008 13 0 "[ . 1 . ]"
1 29 LEU 0.000 0.000 . 0 "[ . 1 . ]"
1 30 ALA 0.002 0.001 14 0 "[ . 1 . ]"
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 19 GLY O 1 23 SER H . . 2.200 2.189 2.110 2.205 0.005 19 0 "[ . 1 . ]" 3
2 1 20 GLU O 1 24 ALA H . . 2.200 1.881 1.818 2.015 . 0 0 "[ . 1 . ]" 3
3 1 21 ALA O 1 25 GLY H . . 2.200 1.956 1.902 2.048 . 0 0 "[ . 1 . ]" 3
4 1 22 PHE O 1 26 VAL H . . 2.200 1.820 1.799 2.063 0.001 6 0 "[ . 1 . ]" 3
5 1 23 SER O 1 27 HIS H . . 2.200 2.189 2.106 2.204 0.004 18 0 "[ . 1 . ]" 3
6 1 24 ALA O 1 28 ARG H . . 2.200 2.183 2.080 2.208 0.008 13 0 "[ . 1 . ]" 3
7 1 25 GLY O 1 29 LEU H . . 2.200 2.027 1.811 2.180 . 0 0 "[ . 1 . ]" 3
8 1 26 VAL O 1 30 ALA H . . 2.200 2.038 1.824 2.201 0.001 14 0 "[ . 1 . ]" 3
stop_
save_
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