NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
371808 |
1cw6   |
4507 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | distance |
data_1cw6
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 304
_Distance_constraint_stats_list.Viol_count 239
_Distance_constraint_stats_list.Viol_total 735.523
_Distance_constraint_stats_list.Viol_max 1.004
_Distance_constraint_stats_list.Viol_rms 0.0653
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0075
_Distance_constraint_stats_list.Viol_average_violations_only 0.1710
_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 0.159 0.053 3 0 "[ . 1 . ]"
1 3 TYR 0.002 0.002 3 0 "[ . 1 . ]"
1 4 GLY 0.002 0.002 3 0 "[ . 1 . ]"
1 5 ASN 0.000 0.000 . 0 "[ . 1 . ]"
1 6 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 7 VAL 17.870 1.004 3 18 [**+**-************]
1 8 HIS 0.495 0.084 6 0 "[ . 1 . ]"
1 9 CYS 2.103 0.223 8 0 "[ . 1 . ]"
1 10 THR 0.316 0.103 8 0 "[ . 1 . ]"
1 11 LYS 0.389 0.073 18 0 "[ . 1 . ]"
1 12 SER 1.418 0.189 11 0 "[ . 1 . ]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 14 CYS 2.103 0.223 8 0 "[ . 1 . ]"
1 15 SER 0.000 0.000 . 0 "[ . 1 . ]"
1 16 VAL 29.833 1.004 3 18 [**+*-*************]
1 17 ASN 0.740 0.110 2 0 "[ . 1 . ]"
1 18 TRP 13.412 0.621 15 18 [****-*********+***]
1 19 GLY 0.068 0.040 5 0 "[ . 1 . ]"
1 20 GLU 0.175 0.070 6 0 "[ . 1 . ]"
1 21 ALA 0.000 0.000 . 0 "[ . 1 . ]"
1 22 PHE 0.000 0.000 . 0 "[ . 1 . ]"
1 23 SER 0.896 0.081 15 0 "[ . 1 . ]"
1 24 ALA 0.000 0.000 . 0 "[ . 1 . ]"
1 25 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 26 VAL 3.777 0.231 2 0 "[ . 1 . ]"
1 27 HIS 0.000 0.000 . 0 "[ . 1 . ]"
1 28 ARG 0.310 0.094 17 0 "[ . 1 . ]"
1 29 LEU 3.153 0.231 2 0 "[ . 1 . ]"
1 30 ALA 0.282 0.136 5 0 "[ . 1 . ]"
1 31 ASN 0.310 0.094 17 0 "[ . 1 . ]"
1 32 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 33 GLY 0.278 0.144 4 0 "[ . 1 . ]"
1 34 ASN 0.346 0.144 4 0 "[ . 1 . ]"
1 35 GLY 0.031 0.022 11 0 "[ . 1 . ]"
1 36 PHE 0.157 0.056 3 0 "[ . 1 . ]"
1 37 TRP 0.015 0.015 3 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 2.300 . 2.800 2.203 2.175 2.288 . 0 0 "[ . 1 . ]" 1
2 1 1 LYS HA 1 2 TYR QB 4.500 . 5.000 4.102 4.007 4.203 . 0 0 "[ . 1 . ]" 1
3 1 1 LYS QB 1 2 TYR H 4.500 . 5.000 3.592 3.345 4.007 . 0 0 "[ . 1 . ]" 1
4 1 1 LYS QB 1 3 TYR QD 4.500 . 6.000 4.769 3.798 4.964 . 0 0 "[ . 1 . ]" 1
5 1 1 LYS QB 1 3 TYR QE 4.500 . 6.000 4.208 3.187 4.540 . 0 0 "[ . 1 . ]" 1
6 1 1 LYS QG 1 2 TYR H 4.500 . 5.000 3.937 1.940 4.459 . 0 0 "[ . 1 . ]" 1
7 1 1 LYS QG 1 3 TYR QD 4.500 . 6.000 3.555 3.032 4.196 . 0 0 "[ . 1 . ]" 1
8 1 1 LYS QG 1 3 TYR QE 4.500 . 6.000 2.883 2.294 3.779 . 0 0 "[ . 1 . ]" 1
9 1 1 LYS QD 1 3 TYR QE 4.500 . 6.000 3.423 2.066 4.651 . 0 0 "[ . 1 . ]" 1
10 1 1 LYS QE 1 3 TYR QE 4.500 . 6.000 3.770 2.444 4.695 . 0 0 "[ . 1 . ]" 1
11 1 2 TYR H 1 2 TYR QB 3.500 . 4.000 2.148 2.082 2.210 . 0 0 "[ . 1 . ]" 1
12 1 2 TYR H 1 2 TYR QD 3.500 . 4.000 3.703 3.627 4.019 0.019 3 0 "[ . 1 . ]" 1
13 1 2 TYR H 1 2 TYR QE 4.500 . 6.500 5.856 5.809 6.029 . 0 0 "[ . 1 . ]" 1
14 1 2 TYR H 1 3 TYR H 4.500 . 5.000 4.558 4.514 4.595 . 0 0 "[ . 1 . ]" 1
15 1 2 TYR HA 1 2 TYR QD 2.300 . 2.800 2.663 1.747 2.840 0.053 3 0 "[ . 1 . ]" 1
16 1 2 TYR HA 1 2 TYR QE 4.500 . 5.000 4.277 4.102 4.330 . 0 0 "[ . 1 . ]" 1
17 1 2 TYR HA 1 3 TYR H 3.500 . 4.000 2.245 2.176 2.557 . 0 0 "[ . 1 . ]" 1
18 1 2 TYR HA 1 3 TYR QB 4.500 . 5.000 4.126 4.005 4.255 . 0 0 "[ . 1 . ]" 1
19 1 2 TYR HA 1 3 TYR QD 4.500 . 5.000 4.160 3.500 4.443 . 0 0 "[ . 1 . ]" 1
20 1 2 TYR HA 1 8 HIS HA 3.500 . 4.000 2.641 2.420 2.811 . 0 0 "[ . 1 . ]" 1
21 1 2 TYR QB 1 3 TYR H 4.500 . 5.000 3.303 2.614 3.543 . 0 0 "[ . 1 . ]" 1
22 1 2 TYR QB 1 8 HIS HD2 4.500 . 5.000 4.608 4.486 4.797 . 0 0 "[ . 1 . ]" 1
23 1 2 TYR QE 1 3 TYR H 3.500 . 5.000 4.476 3.668 4.621 . 0 0 "[ . 1 . ]" 1
24 1 2 TYR QD 1 3 TYR H 3.500 . 4.000 3.183 2.144 3.451 . 0 0 "[ . 1 . ]" 1
25 1 2 TYR QE 1 4 GLY QA 4.500 . 6.000 3.814 2.884 4.393 . 0 0 "[ . 1 . ]" 1
26 1 2 TYR QE 1 6 GLY H 3.500 . 4.000 2.121 1.904 2.380 . 0 0 "[ . 1 . ]" 1
27 1 2 TYR QE 1 7 VAL H 3.500 . 4.000 3.614 3.258 3.779 . 0 0 "[ . 1 . ]" 1
28 1 2 TYR QE 1 8 HIS HA 4.500 . 6.000 5.372 5.133 5.476 . 0 0 "[ . 1 . ]" 1
29 1 2 TYR QE 1 8 HIS HB3 4.500 . 6.500 4.131 3.693 4.880 . 0 0 "[ . 1 . ]" 1
30 1 2 TYR QE 1 8 HIS HB2 4.500 . 6.500 4.989 4.498 5.694 . 0 0 "[ . 1 . ]" 1
31 1 2 TYR QE 1 8 HIS HD1 4.500 . 5.000 2.760 2.119 2.961 . 0 0 "[ . 1 . ]" 1
32 1 2 TYR QE 1 20 GLU QB 4.500 . 5.000 2.900 2.696 3.231 . 0 0 "[ . 1 . ]" 1
33 1 2 TYR QD 1 4 GLY QA 4.500 . 5.000 2.734 2.219 4.050 . 0 0 "[ . 1 . ]" 1
34 1 2 TYR QD 1 6 GLY H 3.500 . 4.000 3.428 2.833 3.797 . 0 0 "[ . 1 . ]" 1
35 1 2 TYR QD 1 7 VAL H 4.500 . 5.000 3.865 3.629 4.150 . 0 0 "[ . 1 . ]" 1
36 1 2 TYR QD 1 8 HIS HA 4.500 . 5.000 4.178 3.275 4.457 . 0 0 "[ . 1 . ]" 1
37 1 2 TYR QD 1 8 HIS QB 4.500 . 5.000 2.724 2.289 3.123 . 0 0 "[ . 1 . ]" 1
38 1 2 TYR QD 1 8 HIS HD2 4.500 . 5.000 3.137 1.880 3.584 . 0 0 "[ . 1 . ]" 1
39 1 2 TYR QD 1 8 HIS HE1 4.500 . 6.000 5.146 4.844 5.393 . 0 0 "[ . 1 . ]" 1
40 1 2 TYR QD 1 20 GLU QB 4.500 . 6.000 4.882 4.781 5.067 . 0 0 "[ . 1 . ]" 1
41 1 3 TYR H 1 4 GLY H 4.500 . 5.000 2.720 1.798 3.021 0.002 3 0 "[ . 1 . ]" 1
42 1 3 TYR H 1 8 HIS HA 4.500 . 5.000 3.739 3.452 4.177 . 0 0 "[ . 1 . ]" 1
43 1 3 TYR HA 1 3 TYR QD 3.500 . 4.000 2.657 2.214 2.857 . 0 0 "[ . 1 . ]" 1
44 1 3 TYR HA 1 3 TYR QE 4.500 . 5.000 4.372 4.201 4.460 . 0 0 "[ . 1 . ]" 1
45 1 3 TYR HA 1 4 GLY H 4.500 . 5.000 2.951 2.779 3.501 . 0 0 "[ . 1 . ]" 1
46 1 3 TYR HB3 1 3 TYR QD 2.300 . 2.800 2.502 2.281 2.657 . 0 0 "[ . 1 . ]" 1
47 1 3 TYR HB3 1 3 TYR QE 4.500 . 5.000 4.446 4.390 4.475 . 0 0 "[ . 1 . ]" 1
48 1 3 TYR HB3 1 7 VAL HB 3.500 . 4.000 3.254 2.717 3.486 . 0 0 "[ . 1 . ]" 1
49 1 3 TYR HB3 1 7 VAL QG 4.500 . 5.000 3.599 3.249 3.815 . 0 0 "[ . 1 . ]" 1
50 1 3 TYR HB2 1 3 TYR QD 2.300 . 2.800 2.330 2.263 2.572 . 0 0 "[ . 1 . ]" 1
51 1 3 TYR HB2 1 3 TYR QE 4.500 . 5.000 4.397 4.369 4.464 . 0 0 "[ . 1 . ]" 1
52 1 3 TYR HB2 1 7 VAL HB 3.500 . 4.000 2.086 1.885 2.352 . 0 0 "[ . 1 . ]" 1
53 1 3 TYR HB2 1 7 VAL QG 4.500 . 6.000 2.619 2.221 3.031 . 0 0 "[ . 1 . ]" 1
54 1 3 TYR QD 1 7 VAL HB 4.500 . 5.000 3.279 2.716 3.778 . 0 0 "[ . 1 . ]" 1
55 1 4 GLY HA3 1 5 ASN H 3.500 . 4.000 3.392 2.844 3.483 . 0 0 "[ . 1 . ]" 1
56 1 4 GLY HA2 1 5 ASN H 3.500 . 4.000 3.095 2.988 3.502 . 0 0 "[ . 1 . ]" 1
57 1 5 ASN H 1 6 GLY H 4.500 . 5.000 2.471 1.986 3.189 . 0 0 "[ . 1 . ]" 1
58 1 5 ASN HA 1 5 ASN HD22 4.500 . 5.000 4.166 3.593 4.496 . 0 0 "[ . 1 . ]" 1
59 1 5 ASN HA 1 6 GLY H 3.500 . 4.000 2.814 2.672 3.153 . 0 0 "[ . 1 . ]" 1
60 1 5 ASN HA 1 21 ALA MB 4.500 . 5.000 3.930 3.594 4.186 . 0 0 "[ . 1 . ]" 1
61 1 5 ASN HA 1 24 ALA MB 3.500 . 4.000 2.841 2.246 3.386 . 0 0 "[ . 1 . ]" 1
62 1 5 ASN QB 1 7 VAL QG 4.500 . 6.000 2.897 2.648 3.118 . 0 0 "[ . 1 . ]" 1
63 1 6 GLY H 1 7 VAL H 3.500 . 4.000 2.825 2.491 3.087 . 0 0 "[ . 1 . ]" 1
64 1 7 VAL H 1 7 VAL HB 2.300 . 2.800 2.687 2.388 2.842 0.042 5 0 "[ . 1 . ]" 1
65 1 7 VAL H 1 8 HIS H 4.500 . 5.000 4.055 3.758 4.503 . 0 0 "[ . 1 . ]" 1
66 1 7 VAL HA 1 7 VAL QG 2.300 . 2.800 2.068 1.983 2.125 . 0 0 "[ . 1 . ]" 1
67 1 7 VAL HA 1 8 HIS H 2.300 . 2.800 2.136 2.105 2.197 . 0 0 "[ . 1 . ]" 1
68 1 7 VAL HA 1 15 SER H 4.500 . 5.000 4.323 4.168 4.517 . 0 0 "[ . 1 . ]" 1
69 1 7 VAL HA 1 16 VAL HA 2.300 . 2.800 2.495 2.137 2.615 . 0 0 "[ . 1 . ]" 1
70 1 7 VAL HA 1 16 VAL QG 4.500 . 5.000 2.415 2.253 2.796 . 0 0 "[ . 1 . ]" 1
71 1 7 VAL HA 1 17 ASN H 3.500 . 4.000 4.019 3.938 4.110 0.110 2 0 "[ . 1 . ]" 1
72 1 7 VAL HB 1 8 HIS H 4.500 . 5.000 4.421 4.259 4.494 . 0 0 "[ . 1 . ]" 1
73 1 7 VAL QG 1 8 HIS H 4.500 . 5.000 2.834 2.324 3.083 . 0 0 "[ . 1 . ]" 1
74 1 7 VAL QG 1 16 VAL HA 4.500 . 6.000 3.260 2.980 3.414 . 0 0 "[ . 1 . ]" 1
75 1 7 VAL QG 1 16 VAL QG 4.500 2.800 6.500 1.855 1.796 2.114 1.004 3 18 [**+**-************] 1
76 1 8 HIS H 1 8 HIS QB 3.500 . 4.000 3.118 2.989 3.264 . 0 0 "[ . 1 . ]" 1
77 1 8 HIS H 1 8 HIS HE1 4.500 . 5.000 4.925 4.796 5.084 0.084 6 0 "[ . 1 . ]" 1
78 1 8 HIS H 1 15 SER H 4.500 . 5.000 3.093 2.789 3.306 . 0 0 "[ . 1 . ]" 1
79 1 8 HIS H 1 16 VAL HA 3.500 . 4.000 3.219 2.915 3.445 . 0 0 "[ . 1 . ]" 1
80 1 8 HIS HA 1 9 CYS H 2.300 . 2.800 2.232 2.156 2.368 . 0 0 "[ . 1 . ]" 1
81 1 8 HIS HA 1 9 CYS QB 4.500 . 5.000 4.221 3.863 4.541 . 0 0 "[ . 1 . ]" 1
82 1 8 HIS QB 1 15 SER H 4.500 . 5.000 4.204 3.819 4.486 . 0 0 "[ . 1 . ]" 1
83 1 8 HIS HE1 1 16 VAL HA 4.500 . 5.000 4.932 4.447 5.073 0.073 3 0 "[ . 1 . ]" 1
84 1 8 HIS HE1 1 17 ASN QB 3.500 . 4.000 2.800 1.825 3.588 . 0 0 "[ . 1 . ]" 1
85 1 9 CYS H 1 15 SER H 4.500 . 5.000 4.569 4.433 4.655 . 0 0 "[ . 1 . ]" 1
86 1 9 CYS HA 1 9 CYS QB 2.300 . 2.800 2.397 2.263 2.523 . 0 0 "[ . 1 . ]" 1
87 1 9 CYS HA 1 10 THR H 2.300 . 2.800 2.220 2.142 2.364 . 0 0 "[ . 1 . ]" 1
88 1 9 CYS HA 1 10 THR HG1 4.500 . 5.000 3.587 3.436 3.840 . 0 0 "[ . 1 . ]" 1
89 1 9 CYS HA 1 13 GLY H 4.500 . 5.000 4.243 3.601 4.804 . 0 0 "[ . 1 . ]" 1
90 1 9 CYS HA 1 14 CYS H 4.500 . 5.000 4.003 3.839 4.172 . 0 0 "[ . 1 . ]" 1
91 1 9 CYS HA 1 14 CYS HA 2.300 . 2.800 1.683 1.577 1.764 0.223 8 0 "[ . 1 . ]" 1
92 1 9 CYS HA 1 14 CYS QB 3.500 . 4.000 3.673 3.601 3.740 . 0 0 "[ . 1 . ]" 1
93 1 9 CYS HA 1 15 SER H 3.500 . 4.000 2.970 2.808 3.086 . 0 0 "[ . 1 . ]" 1
94 1 9 CYS QB 1 14 CYS HA 3.500 . 4.000 3.090 2.851 3.371 . 0 0 "[ . 1 . ]" 1
95 1 9 CYS QB 1 15 SER H 4.500 . 5.000 4.591 4.498 4.656 . 0 0 "[ . 1 . ]" 1
96 1 10 THR H 1 14 CYS HA 3.500 . 4.000 3.484 3.399 3.649 . 0 0 "[ . 1 . ]" 1
97 1 10 THR H 1 14 CYS QB 4.500 . 6.000 5.421 5.364 5.477 . 0 0 "[ . 1 . ]" 1
98 1 10 THR HA 1 11 LYS H 3.500 . 4.000 2.355 2.053 2.738 . 0 0 "[ . 1 . ]" 1
99 1 10 THR HA 1 11 LYS QB 4.500 . 5.000 4.519 4.151 4.614 . 0 0 "[ . 1 . ]" 1
100 1 10 THR HA 1 12 SER H 4.500 . 5.000 4.555 3.439 5.103 0.103 8 0 "[ . 1 . ]" 1
101 1 10 THR HB 1 11 LYS H 4.500 . 5.000 2.759 1.884 3.500 . 0 0 "[ . 1 . ]" 1
102 1 10 THR HG1 1 11 LYS H 4.500 . 5.000 3.467 2.230 4.010 . 0 0 "[ . 1 . ]" 1
103 1 11 LYS H 1 11 LYS QB 3.500 . 4.000 2.874 2.242 3.487 . 0 0 "[ . 1 . ]" 1
104 1 11 LYS H 1 11 LYS QG 3.500 . 4.000 2.979 1.960 3.617 . 0 0 "[ . 1 . ]" 1
105 1 11 LYS H 1 12 SER H 3.500 . 4.000 3.499 2.698 4.073 0.073 18 0 "[ . 1 . ]" 1
106 1 11 LYS HA 1 12 SER H 4.500 . 5.000 3.351 2.154 3.630 . 0 0 "[ . 1 . ]" 1
107 1 11 LYS QB 1 12 SER H 4.500 . 5.000 2.804 1.758 4.027 0.042 14 0 "[ . 1 . ]" 1
108 1 11 LYS QG 1 12 SER H 3.500 . 4.000 3.311 1.728 3.751 0.072 11 0 "[ . 1 . ]" 1
109 1 12 SER H 1 13 GLY H 3.500 . 4.000 2.305 1.933 3.380 . 0 0 "[ . 1 . ]" 1
110 1 12 SER HA 1 12 SER HB3 2.300 . 2.800 2.588 2.275 2.989 0.189 11 0 "[ . 1 . ]" 1
111 1 12 SER HA 1 12 SER HB2 2.300 . 2.800 2.624 2.309 2.862 0.062 13 0 "[ . 1 . ]" 1
112 1 12 SER HA 1 13 GLY H 3.500 . 4.000 3.142 2.687 3.580 . 0 0 "[ . 1 . ]" 1
113 1 12 SER HB3 1 13 GLY H 4.500 . 5.000 4.207 2.790 4.677 . 0 0 "[ . 1 . ]" 1
114 1 12 SER HB2 1 13 GLY H 4.500 . 5.000 4.159 3.280 4.613 . 0 0 "[ . 1 . ]" 1
115 1 13 GLY H 1 14 CYS H 4.500 . 5.000 4.382 4.091 4.587 . 0 0 "[ . 1 . ]" 1
116 1 13 GLY HA3 1 14 CYS H 4.500 . 5.000 2.641 2.151 3.216 . 0 0 "[ . 1 . ]" 1
117 1 13 GLY HA2 1 14 CYS H 3.500 . 4.000 2.552 2.175 3.104 . 0 0 "[ . 1 . ]" 1
118 1 14 CYS H 1 14 CYS QB 2.300 . 2.800 2.425 2.233 2.532 . 0 0 "[ . 1 . ]" 1
119 1 14 CYS H 1 15 SER H 4.500 . 5.000 4.478 4.435 4.520 . 0 0 "[ . 1 . ]" 1
120 1 14 CYS HA 1 15 SER H 2.300 . 2.800 2.099 2.058 2.150 . 0 0 "[ . 1 . ]" 1
121 1 14 CYS HA 1 15 SER HA 4.500 . 5.000 4.363 4.332 4.390 . 0 0 "[ . 1 . ]" 1
122 1 14 CYS QB 1 15 SER HA 4.500 . 5.000 4.063 3.974 4.223 . 0 0 "[ . 1 . ]" 1
123 1 15 SER HA 1 16 VAL H 3.500 . 4.000 2.475 2.118 2.612 . 0 0 "[ . 1 . ]" 1
124 1 15 SER HA 1 16 VAL HB 4.500 . 5.000 4.662 4.546 4.862 . 0 0 "[ . 1 . ]" 1
125 1 15 SER HA 1 16 VAL QG 4.500 . 6.500 3.384 3.312 3.462 . 0 0 "[ . 1 . ]" 1
126 1 15 SER HB3 1 16 VAL H 4.500 . 5.000 2.981 2.033 3.763 . 0 0 "[ . 1 . ]" 1
127 1 15 SER HB2 1 16 VAL H 4.500 . 5.000 3.129 2.249 4.072 . 0 0 "[ . 1 . ]" 1
128 1 16 VAL H 1 16 VAL HB 2.300 . 2.800 2.785 2.664 2.959 0.159 6 0 "[ . 1 . ]" 1
129 1 16 VAL H 1 17 ASN H 4.500 . 5.000 4.272 4.135 4.438 . 0 0 "[ . 1 . ]" 1
130 1 16 VAL HA 1 17 ASN H 3.500 . 4.000 2.153 2.129 2.185 . 0 0 "[ . 1 . ]" 1
131 1 16 VAL HB 1 17 ASN H 4.500 . 5.000 4.164 3.995 4.272 . 0 0 "[ . 1 . ]" 1
132 1 16 VAL QG 1 17 ASN H 4.500 . 6.000 2.459 2.005 2.996 . 0 0 "[ . 1 . ]" 1
133 1 16 VAL HB 1 18 TRP H 4.500 . 5.000 3.628 3.073 4.307 . 0 0 "[ . 1 . ]" 1
134 1 16 VAL HB 1 18 TRP HD1 4.500 . 5.000 3.763 3.600 5.259 0.259 6 0 "[ . 1 . ]" 1
135 1 16 VAL HB 1 18 TRP HZ2 4.500 . 5.000 3.780 3.340 5.122 0.122 6 0 "[ . 1 . ]" 1
136 1 16 VAL QG 1 18 TRP HZ2 4.500 . 6.000 3.334 2.643 3.441 . 0 0 "[ . 1 . ]" 1
137 1 16 VAL QG 1 18 TRP HZ3 4.500 . 6.000 3.779 3.718 4.075 . 0 0 "[ . 1 . ]" 1
138 1 16 VAL QG 1 18 TRP H 4.500 . 6.000 1.725 1.584 1.818 0.216 1 0 "[ . 1 . ]" 1
139 1 16 VAL QG 1 18 TRP HA 4.500 2.800 6.000 2.221 2.179 2.273 0.621 15 18 [****-*********+***] 1
140 1 16 VAL QG 1 18 TRP HD1 4.500 . 6.000 3.519 2.471 3.869 . 0 0 "[ . 1 . ]" 1
141 1 16 VAL QG 1 18 TRP HE3 4.500 . 6.000 3.181 3.078 3.562 . 0 0 "[ . 1 . ]" 1
142 1 16 VAL QG 1 18 TRP HH2 4.500 . 5.000 3.753 3.709 3.801 . 0 0 "[ . 1 . ]" 1
143 1 16 VAL QG 1 18 TRP HE1 4.500 . 6.000 3.366 1.907 3.586 . 0 0 "[ . 1 . ]" 1
144 1 16 VAL HB 1 18 TRP HE1 4.500 . 5.000 2.966 2.551 4.597 . 0 0 "[ . 1 . ]" 1
145 1 17 ASN H 1 17 ASN HB3 3.500 . 4.000 3.153 2.512 3.418 . 0 0 "[ . 1 . ]" 1
146 1 17 ASN H 1 17 ASN HB2 3.500 . 4.000 2.234 2.083 2.886 . 0 0 "[ . 1 . ]" 1
147 1 17 ASN HA 1 18 TRP H 3.500 . 4.000 3.341 2.891 3.443 . 0 0 "[ . 1 . ]" 1
148 1 17 ASN HA 1 20 GLU H 4.500 . 5.000 4.596 4.478 4.708 . 0 0 "[ . 1 . ]" 1
149 1 17 ASN HA 1 20 GLU QB 4.500 . 5.000 4.477 4.256 4.544 . 0 0 "[ . 1 . ]" 1
150 1 17 ASN HB3 1 18 TRP H 4.500 . 5.000 3.489 2.955 4.014 . 0 0 "[ . 1 . ]" 1
151 1 17 ASN HB3 1 20 GLU H 4.500 . 5.000 2.475 2.146 3.294 . 0 0 "[ . 1 . ]" 1
152 1 17 ASN HB3 1 20 GLU QB 3.500 . 4.000 2.052 1.730 2.349 0.070 6 0 "[ . 1 . ]" 1
153 1 17 ASN HB3 1 20 GLU QG 4.500 . 5.000 2.923 1.945 3.623 . 0 0 "[ . 1 . ]" 1
154 1 17 ASN HB2 1 18 TRP H 4.500 . 5.000 3.605 3.085 4.509 . 0 0 "[ . 1 . ]" 1
155 1 17 ASN HB2 1 20 GLU H 4.500 . 5.000 3.786 3.326 4.743 . 0 0 "[ . 1 . ]" 1
156 1 17 ASN HB2 1 20 GLU QB 3.500 . 4.000 2.503 2.045 3.549 . 0 0 "[ . 1 . ]" 1
157 1 17 ASN QD 1 20 GLU QG 4.500 . 5.000 2.738 1.925 3.963 . 0 0 "[ . 1 . ]" 1
158 1 18 TRP H 1 18 TRP HD1 3.500 . 4.000 4.017 3.486 4.125 0.125 3 0 "[ . 1 . ]" 1
159 1 18 TRP H 1 18 TRP HE3 4.500 . 5.000 4.443 4.296 4.789 . 0 0 "[ . 1 . ]" 1
160 1 18 TRP H 1 19 GLY H 3.500 . 4.000 3.774 3.665 3.881 . 0 0 "[ . 1 . ]" 1
161 1 18 TRP HA 1 18 TRP HD1 4.500 . 5.000 4.320 4.162 4.381 . 0 0 "[ . 1 . ]" 1
162 1 18 TRP HA 1 18 TRP HE3 2.300 . 2.800 2.362 2.223 2.605 . 0 0 "[ . 1 . ]" 1
163 1 18 TRP HA 1 19 GLY H 4.500 . 5.000 3.596 3.579 3.603 . 0 0 "[ . 1 . ]" 1
164 1 18 TRP HA 1 21 ALA MB 2.300 . 2.800 2.354 2.219 2.401 . 0 0 "[ . 1 . ]" 1
165 1 18 TRP HA 1 22 PHE H 4.500 . 5.000 3.516 3.308 3.692 . 0 0 "[ . 1 . ]" 1
166 1 18 TRP HB3 1 19 GLY H 4.500 . 5.000 3.102 2.979 3.223 . 0 0 "[ . 1 . ]" 1
167 1 18 TRP HB3 1 21 ALA MB 4.500 . 6.000 4.344 4.241 4.438 . 0 0 "[ . 1 . ]" 1
168 1 18 TRP HB2 1 19 GLY H 4.500 . 5.000 2.416 2.311 2.597 . 0 0 "[ . 1 . ]" 1
169 1 18 TRP HE3 1 19 GLY QA 4.500 . 6.000 5.467 5.372 5.539 . 0 0 "[ . 1 . ]" 1
170 1 18 TRP HE3 1 21 ALA MB 3.500 . 4.000 3.019 2.487 3.204 . 0 0 "[ . 1 . ]" 1
171 1 18 TRP HZ3 1 21 ALA MB 4.500 . 5.000 3.917 3.332 4.153 . 0 0 "[ . 1 . ]" 1
172 1 19 GLY H 1 20 GLU H 2.300 . 2.800 2.667 2.591 2.840 0.040 5 0 "[ . 1 . ]" 1
173 1 19 GLY H 1 21 ALA H 4.500 . 5.000 4.153 4.052 4.303 . 0 0 "[ . 1 . ]" 1
174 1 19 GLY QA 1 20 GLU H 3.500 . 4.000 2.804 2.779 2.837 . 0 0 "[ . 1 . ]" 1
175 1 19 GLY QA 1 22 PHE H 4.500 . 5.000 3.282 3.198 3.404 . 0 0 "[ . 1 . ]" 1
176 1 19 GLY QA 1 22 PHE QB 2.300 . 2.800 2.267 2.169 2.302 . 0 0 "[ . 1 . ]" 1
177 1 19 GLY QA 1 23 SER H 4.500 . 5.000 3.931 3.692 4.051 . 0 0 "[ . 1 . ]" 1
178 1 20 GLU H 1 20 GLU QB 2.300 . 2.800 2.148 2.057 2.331 . 0 0 "[ . 1 . ]" 1
179 1 20 GLU H 1 20 GLU QG 3.500 . 4.000 3.249 2.590 3.615 . 0 0 "[ . 1 . ]" 1
180 1 20 GLU H 1 21 ALA H 3.500 . 4.000 2.407 2.345 2.465 . 0 0 "[ . 1 . ]" 1
181 1 20 GLU H 1 21 ALA MB 4.500 . 5.000 4.062 3.964 4.148 . 0 0 "[ . 1 . ]" 1
182 1 20 GLU H 1 22 PHE H 4.500 . 5.000 3.682 3.613 3.811 . 0 0 "[ . 1 . ]" 1
183 1 20 GLU HA 1 20 GLU QG 2.300 . 2.800 2.248 2.119 2.377 . 0 0 "[ . 1 . ]" 1
184 1 20 GLU HA 1 21 ALA H 3.500 . 4.000 3.526 3.513 3.543 . 0 0 "[ . 1 . ]" 1
185 1 20 GLU HA 1 22 PHE H 4.500 . 5.000 4.343 4.248 4.491 . 0 0 "[ . 1 . ]" 1
186 1 20 GLU HA 1 23 SER H 4.500 . 5.000 3.484 3.387 3.568 . 0 0 "[ . 1 . ]" 1
187 1 20 GLU QB 1 21 ALA H 3.500 . 4.000 2.631 2.587 2.672 . 0 0 "[ . 1 . ]" 1
188 1 20 GLU QB 1 21 ALA MB 4.500 . 5.000 3.725 3.682 3.755 . 0 0 "[ . 1 . ]" 1
189 1 20 GLU QG 1 21 ALA H 4.500 . 5.000 4.369 4.137 4.492 . 0 0 "[ . 1 . ]" 1
190 1 21 ALA H 1 21 ALA MB 2.300 . 2.800 2.160 2.042 2.227 . 0 0 "[ . 1 . ]" 1
191 1 21 ALA H 1 22 PHE H 3.500 . 4.000 2.458 2.427 2.503 . 0 0 "[ . 1 . ]" 1
192 1 21 ALA HA 1 22 PHE H 4.500 . 5.000 3.501 3.481 3.513 . 0 0 "[ . 1 . ]" 1
193 1 21 ALA HA 1 24 ALA H 3.500 . 4.000 3.037 2.989 3.117 . 0 0 "[ . 1 . ]" 1
194 1 21 ALA HA 1 24 ALA MB 2.300 . 2.800 2.302 1.964 2.377 . 0 0 "[ . 1 . ]" 1
195 1 21 ALA MB 1 22 PHE H 3.500 . 4.000 2.537 2.419 2.610 . 0 0 "[ . 1 . ]" 1
196 1 21 ALA MB 1 22 PHE HA 4.500 . 5.000 3.740 3.616 3.823 . 0 0 "[ . 1 . ]" 1
197 1 21 ALA MB 1 23 SER H 4.500 . 5.000 4.335 4.298 4.379 . 0 0 "[ . 1 . ]" 1
198 1 21 ALA MB 1 24 ALA H 4.500 . 5.000 4.167 4.120 4.211 . 0 0 "[ . 1 . ]" 1
199 1 21 ALA MB 1 25 GLY H 4.500 . 5.000 4.145 3.995 4.214 . 0 0 "[ . 1 . ]" 1
200 1 22 PHE H 1 22 PHE QB 2.300 . 2.800 2.219 2.203 2.246 . 0 0 "[ . 1 . ]" 1
201 1 22 PHE H 1 22 PHE QD 4.500 . 5.000 4.155 4.125 4.178 . 0 0 "[ . 1 . ]" 1
202 1 22 PHE H 1 23 SER H 3.500 . 4.000 2.551 2.503 2.612 . 0 0 "[ . 1 . ]" 1
203 1 22 PHE H 1 24 ALA H 4.500 . 5.000 3.801 3.732 3.841 . 0 0 "[ . 1 . ]" 1
204 1 22 PHE HA 1 22 PHE QD 3.500 . 4.000 2.970 2.363 3.158 . 0 0 "[ . 1 . ]" 1
205 1 22 PHE HA 1 23 SER H 4.500 . 5.000 3.490 3.481 3.506 . 0 0 "[ . 1 . ]" 1
206 1 22 PHE HA 1 24 ALA H 4.500 . 5.000 4.059 3.993 4.142 . 0 0 "[ . 1 . ]" 1
207 1 22 PHE HA 1 25 GLY H 4.500 . 5.000 3.392 3.257 3.563 . 0 0 "[ . 1 . ]" 1
208 1 22 PHE HA 1 26 VAL H 4.500 . 5.000 3.866 3.656 3.973 . 0 0 "[ . 1 . ]" 1
209 1 22 PHE QB 1 23 SER H 2.300 . 2.800 2.544 2.498 2.594 . 0 0 "[ . 1 . ]" 1
210 1 22 PHE QB 1 24 ALA H 4.500 . 5.000 4.482 4.427 4.512 . 0 0 "[ . 1 . ]" 1
211 1 22 PHE QD 1 23 SER H 3.500 . 4.000 3.552 3.415 3.723 . 0 0 "[ . 1 . ]" 1
212 1 22 PHE QD 1 26 VAL H 4.500 . 5.000 4.494 4.347 4.785 . 0 0 "[ . 1 . ]" 1
213 1 22 PHE QD 1 26 VAL MG1 4.500 . 7.000 4.574 4.235 5.230 . 0 0 "[ . 1 . ]" 1
214 1 22 PHE QD 1 26 VAL MG2 4.500 . 7.000 2.464 2.112 3.231 . 0 0 "[ . 1 . ]" 1
215 1 22 PHE QE 1 26 VAL MG1 4.500 . 7.000 3.802 3.479 4.556 . 0 0 "[ . 1 . ]" 1
216 1 22 PHE QE 1 26 VAL MG2 4.500 . 7.000 2.362 2.093 2.985 . 0 0 "[ . 1 . ]" 1
217 1 23 SER H 1 23 SER QB 3.500 . 4.000 2.297 2.098 2.660 . 0 0 "[ . 1 . ]" 1
218 1 23 SER H 1 24 ALA H 3.500 . 4.000 2.446 2.397 2.470 . 0 0 "[ . 1 . ]" 1
219 1 23 SER HA 1 26 VAL H 3.500 . 4.000 3.637 3.546 3.753 . 0 0 "[ . 1 . ]" 1
220 1 23 SER HA 1 26 VAL HB 2.300 . 2.800 2.850 2.819 2.881 0.081 15 0 "[ . 1 . ]" 1
221 1 23 SER HA 1 26 VAL MG1 4.500 . 5.000 4.167 4.123 4.212 . 0 0 "[ . 1 . ]" 1
222 1 23 SER HA 1 26 VAL MG2 4.500 . 5.000 3.043 2.708 3.461 . 0 0 "[ . 1 . ]" 1
223 1 23 SER QB 1 24 ALA H 3.500 . 4.000 2.982 2.718 3.574 . 0 0 "[ . 1 . ]" 1
224 1 24 ALA H 1 24 ALA MB 2.300 . 2.800 2.176 2.026 2.208 . 0 0 "[ . 1 . ]" 1
225 1 24 ALA H 1 25 GLY H 3.500 . 4.000 2.532 2.489 2.570 . 0 0 "[ . 1 . ]" 1
226 1 24 ALA H 1 26 VAL H 4.500 . 5.000 3.913 3.828 4.072 . 0 0 "[ . 1 . ]" 1
227 1 24 ALA MB 1 25 GLY H 2.300 . 2.800 2.366 2.299 2.424 . 0 0 "[ . 1 . ]" 1
228 1 25 GLY HA3 1 26 VAL H 3.500 . 4.000 2.851 2.739 2.931 . 0 0 "[ . 1 . ]" 1
229 1 25 GLY HA2 1 26 VAL H 4.500 . 5.000 3.548 3.516 3.592 . 0 0 "[ . 1 . ]" 1
230 1 25 GLY HA3 1 28 ARG H 4.500 . 5.000 4.698 4.503 4.909 . 0 0 "[ . 1 . ]" 1
231 1 25 GLY HA2 1 28 ARG H 4.500 . 5.000 3.517 3.350 3.640 . 0 0 "[ . 1 . ]" 1
232 1 25 GLY HA3 1 28 ARG QB 4.500 . 5.000 4.215 3.909 4.473 . 0 0 "[ . 1 . ]" 1
233 1 25 GLY HA2 1 28 ARG QB 4.500 . 6.000 2.747 2.505 3.016 . 0 0 "[ . 1 . ]" 1
234 1 25 GLY HA3 1 28 ARG QG 4.500 . 6.000 5.278 4.920 5.468 . 0 0 "[ . 1 . ]" 1
235 1 25 GLY HA2 1 28 ARG QG 4.500 . 6.000 3.826 3.307 4.139 . 0 0 "[ . 1 . ]" 1
236 1 26 VAL H 1 26 VAL HB 2.300 . 2.800 2.535 2.488 2.600 . 0 0 "[ . 1 . ]" 1
237 1 26 VAL H 1 26 VAL MG1 4.500 . 5.000 3.773 3.761 3.784 . 0 0 "[ . 1 . ]" 1
238 1 26 VAL H 1 26 VAL MG2 4.500 . 5.000 2.159 1.966 2.320 . 0 0 "[ . 1 . ]" 1
239 1 26 VAL HA 1 29 LEU HB3 4.500 . 5.000 3.191 2.135 4.565 . 0 0 "[ . 1 . ]" 1
240 1 26 VAL HA 1 29 LEU HB2 4.500 . 5.000 3.430 2.329 4.535 . 0 0 "[ . 1 . ]" 1
241 1 26 VAL HA 1 26 VAL MG1 2.300 . 2.800 2.368 2.337 2.395 . 0 0 "[ . 1 . ]" 1
242 1 26 VAL HA 1 26 VAL MG2 3.500 . 4.000 2.405 2.319 2.457 . 0 0 "[ . 1 . ]" 1
243 1 26 VAL HA 1 27 HIS H 4.500 . 5.000 3.550 3.532 3.599 . 0 0 "[ . 1 . ]" 1
244 1 26 VAL HA 1 29 LEU H 3.500 . 4.000 3.264 3.147 3.391 . 0 0 "[ . 1 . ]" 1
245 1 26 VAL HA 1 29 LEU HA 4.500 . 5.000 5.151 5.068 5.231 0.231 2 0 "[ . 1 . ]" 1
246 1 26 VAL HA 1 29 LEU HG 3.500 . 4.000 3.426 1.993 4.039 0.039 8 0 "[ . 1 . ]" 1
247 1 26 VAL HA 1 29 LEU QD 4.500 . 5.000 3.055 1.861 3.460 . 0 0 "[ . 1 . ]" 1
248 1 26 VAL HA 1 30 ALA H 4.500 . 5.000 2.950 2.645 3.128 . 0 0 "[ . 1 . ]" 1
249 1 26 VAL HB 1 27 HIS H 3.500 . 4.000 2.674 2.556 2.747 . 0 0 "[ . 1 . ]" 1
250 1 26 VAL MG1 1 27 HIS H 4.500 . 5.000 3.460 3.369 3.564 . 0 0 "[ . 1 . ]" 1
251 1 26 VAL MG2 1 27 HIS H 4.500 . 5.000 3.882 3.802 3.929 . 0 0 "[ . 1 . ]" 1
252 1 26 VAL MG1 1 30 ALA H 4.500 . 6.000 3.230 2.993 3.376 . 0 0 "[ . 1 . ]" 1
253 1 26 VAL MG2 1 30 ALA H 4.500 . 6.000 4.718 4.415 4.883 . 0 0 "[ . 1 . ]" 1
254 1 26 VAL MG1 1 30 ALA MB 4.500 . 6.000 1.992 1.795 2.168 0.005 15 0 "[ . 1 . ]" 1
255 1 26 VAL MG2 1 30 ALA MB 4.500 . 6.000 3.976 3.733 4.135 . 0 0 "[ . 1 . ]" 1
256 1 27 HIS H 1 27 HIS HE1 4.500 . 5.000 4.410 4.330 4.461 . 0 0 "[ . 1 . ]" 1
257 1 27 HIS QB 1 27 HIS HE1 4.500 . 5.000 4.601 4.580 4.607 . 0 0 "[ . 1 . ]" 1
258 1 27 HIS HB3 1 28 ARG H 4.500 . 5.000 3.636 3.389 3.839 . 0 0 "[ . 1 . ]" 1
259 1 27 HIS HB2 1 28 ARG H 4.500 . 5.000 2.599 2.291 2.814 . 0 0 "[ . 1 . ]" 1
260 1 28 ARG H 1 28 ARG QB 2.300 . 2.800 2.271 2.143 2.483 . 0 0 "[ . 1 . ]" 1
261 1 28 ARG H 1 28 ARG QG 4.500 . 5.000 3.240 2.132 3.999 . 0 0 "[ . 1 . ]" 1
262 1 28 ARG HA 1 28 ARG HE 4.500 . 5.000 3.487 2.028 4.871 . 0 0 "[ . 1 . ]" 1
263 1 28 ARG HA 1 31 ASN H 4.500 . 5.000 4.039 3.796 5.006 0.006 14 0 "[ . 1 . ]" 1
264 1 28 ARG HA 1 31 ASN HB3 3.500 . 4.000 3.465 3.032 4.059 0.059 14 0 "[ . 1 . ]" 1
265 1 28 ARG HA 1 31 ASN HB2 3.500 . 4.000 3.815 2.984 4.094 0.094 17 0 "[ . 1 . ]" 1
266 1 28 ARG QB 1 28 ARG HE 3.500 . 4.000 2.887 1.876 3.615 . 0 0 "[ . 1 . ]" 1
267 1 29 LEU H 1 29 LEU HB3 3.500 . 4.000 2.803 2.247 3.597 . 0 0 "[ . 1 . ]" 1
268 1 29 LEU H 1 29 LEU HB2 3.500 . 4.000 2.781 2.414 3.566 . 0 0 "[ . 1 . ]" 1
269 1 29 LEU H 1 30 ALA H 3.500 . 4.000 2.624 2.560 2.715 . 0 0 "[ . 1 . ]" 1
270 1 29 LEU H 1 30 ALA MB 4.500 . 5.000 4.247 4.223 4.284 . 0 0 "[ . 1 . ]" 1
271 1 29 LEU HB3 1 30 ALA H 4.500 . 5.000 2.955 2.108 3.724 . 0 0 "[ . 1 . ]" 1
272 1 29 LEU HG 1 30 ALA H 3.500 . 4.000 3.351 1.878 4.136 0.136 5 0 "[ . 1 . ]" 1
273 1 29 LEU MD1 1 30 ALA H 4.500 . 5.000 3.902 2.185 4.274 . 0 0 "[ . 1 . ]" 1
274 1 29 LEU MD2 1 30 ALA H 4.500 . 5.000 4.106 3.571 4.337 . 0 0 "[ . 1 . ]" 1
275 1 30 ALA H 1 30 ALA MB 2.300 . 2.800 2.131 2.026 2.204 . 0 0 "[ . 1 . ]" 1
276 1 30 ALA H 1 31 ASN H 3.500 . 4.000 2.735 2.586 2.982 . 0 0 "[ . 1 . ]" 1
277 1 30 ALA HA 1 31 ASN H 3.500 . 4.000 3.442 3.287 3.554 . 0 0 "[ . 1 . ]" 1
278 1 30 ALA MB 1 31 ASN H 3.500 . 4.000 2.960 1.862 3.332 . 0 0 "[ . 1 . ]" 1
279 1 30 ALA MB 1 31 ASN QB 4.500 . 6.000 4.057 3.703 4.366 . 0 0 "[ . 1 . ]" 1
280 1 31 ASN H 1 31 ASN HB3 3.500 . 4.000 2.712 2.433 3.290 . 0 0 "[ . 1 . ]" 1
281 1 31 ASN H 1 31 ASN HB2 3.500 . 4.000 2.678 2.275 3.860 . 0 0 "[ . 1 . ]" 1
282 1 31 ASN H 1 32 GLY H 3.500 . 4.000 2.825 2.340 3.985 . 0 0 "[ . 1 . ]" 1
283 1 31 ASN HA 1 32 GLY H 4.500 . 5.000 3.102 2.294 3.545 . 0 0 "[ . 1 . ]" 1
284 1 31 ASN QB 1 32 GLY H 4.500 . 6.000 3.321 2.607 4.081 . 0 0 "[ . 1 . ]" 1
285 1 32 GLY H 1 33 GLY H 3.500 . 4.000 3.104 2.024 3.787 . 0 0 "[ . 1 . ]" 1
286 1 32 GLY QA 1 33 GLY H 4.500 . 5.000 2.411 2.129 2.867 . 0 0 "[ . 1 . ]" 1
287 1 33 GLY H 1 34 ASN H 3.500 . 4.000 3.319 1.993 4.144 0.144 4 0 "[ . 1 . ]" 1
288 1 33 GLY HA3 1 34 ASN H 3.500 . 4.000 3.103 2.169 3.566 . 0 0 "[ . 1 . ]" 1
289 1 33 GLY HA2 1 34 ASN H 3.500 . 4.000 2.674 2.132 3.567 . 0 0 "[ . 1 . ]" 1
290 1 34 ASN H 1 34 ASN HB3 3.500 . 4.000 3.356 2.580 4.037 0.037 1 0 "[ . 1 . ]" 1
291 1 34 ASN H 1 34 ASN HB2 3.500 . 4.000 3.077 2.162 4.000 . 0 0 "[ . 1 . ]" 1
292 1 34 ASN H 1 35 GLY H 3.500 . 4.000 2.995 1.919 4.022 0.022 11 0 "[ . 1 . ]" 1
293 1 34 ASN HA 1 35 GLY H 4.500 . 5.000 2.921 2.141 3.587 . 0 0 "[ . 1 . ]" 1
294 1 34 ASN HB3 1 35 GLY H 4.500 . 5.000 3.725 2.466 4.597 . 0 0 "[ . 1 . ]" 1
295 1 34 ASN HB2 1 35 GLY H 4.500 . 5.000 3.788 2.188 4.646 . 0 0 "[ . 1 . ]" 1
296 1 35 GLY H 1 36 PHE H 4.500 . 5.000 3.666 1.921 4.493 . 0 0 "[ . 1 . ]" 1
297 1 35 GLY HA3 1 36 PHE H 4.500 . 5.000 2.912 2.134 3.549 . 0 0 "[ . 1 . ]" 1
298 1 35 GLY HA2 1 36 PHE H 4.500 . 5.000 2.676 2.135 3.532 . 0 0 "[ . 1 . ]" 1
299 1 36 PHE H 1 36 PHE HB3 3.500 . 4.000 3.616 2.622 4.056 0.056 3 0 "[ . 1 . ]" 1
300 1 36 PHE H 1 36 PHE HB2 3.500 . 4.000 3.049 2.155 3.969 . 0 0 "[ . 1 . ]" 1
301 1 36 PHE HA 1 36 PHE QD 3.500 . 4.000 2.920 2.312 3.701 . 0 0 "[ . 1 . ]" 1
302 1 36 PHE HA 1 37 TRP H 3.500 . 4.000 2.651 2.135 3.554 . 0 0 "[ . 1 . ]" 1
303 1 36 PHE HB3 1 37 TRP H 4.500 . 5.000 3.639 1.785 4.660 0.015 3 0 "[ . 1 . ]" 1
304 1 36 PHE HB2 1 37 TRP H 4.500 . 5.000 3.899 2.256 4.648 . 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 17
_Distance_constraint_stats_list.Viol_count 5
_Distance_constraint_stats_list.Viol_total 6.869
_Distance_constraint_stats_list.Viol_max 0.149
_Distance_constraint_stats_list.Viol_rms 0.0124
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0012
_Distance_constraint_stats_list.Viol_average_violations_only 0.0763
_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 1 LYS 0.000 0.000 . 0 "[ . 1 . ]"
1 3 TYR 0.382 0.149 18 0 "[ . 1 . ]"
1 6 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 7 VAL 0.382 0.149 18 0 "[ . 1 . ]"
1 8 HIS 0.000 0.000 . 0 "[ . 1 . ]"
1 10 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 11 LYS 0.000 0.000 . 0 "[ . 1 . ]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 14 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 15 SER 0.000 0.000 . 0 "[ . 1 . ]"
1 16 VAL 0.000 0.000 . 0 "[ . 1 . ]"
1 20 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 21 ALA 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 27 HIS 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 1 LYS QG 1 8 HIS HD2 4.500 . 7.000 6.298 6.188 6.453 . 0 0 "[ . 1 . ]" 2
2 1 3 TYR QD 1 7 VAL QG 4.500 . 6.000 1.927 1.651 3.120 0.149 18 0 "[ . 1 . ]" 2
3 1 3 TYR QE 1 7 VAL QG 4.500 . 6.000 3.389 2.911 4.031 . 0 0 "[ . 1 . ]" 2
4 1 6 GLY H 1 20 GLU QB 4.500 . 6.000 3.980 3.301 4.845 . 0 0 "[ . 1 . ]" 2
5 1 6 GLY H 1 24 ALA MB 4.500 . 6.000 3.648 2.868 4.392 . 0 0 "[ . 1 . ]" 2
6 1 7 VAL QG 1 8 HIS HA 4.500 . 6.500 3.437 3.166 3.549 . 0 0 "[ . 1 . ]" 2
7 1 7 VAL QG 1 14 CYS HA 4.500 . 7.000 3.903 3.709 4.042 . 0 0 "[ . 1 . ]" 2
8 1 7 VAL QG 1 15 SER H 4.500 . 6.000 3.373 3.238 3.546 . 0 0 "[ . 1 . ]" 2
9 1 8 HIS HE1 1 10 THR HG1 4.500 . 6.000 4.792 4.743 4.828 . 0 0 "[ . 1 . ]" 2
10 1 8 HIS HD2 1 16 VAL QG 4.500 . 6.000 4.394 3.931 4.507 . 0 0 "[ . 1 . ]" 2
11 1 8 HIS HD2 1 20 GLU QB 4.500 . 6.000 4.775 4.305 5.150 . 0 0 "[ . 1 . ]" 2
12 1 10 THR HG1 1 13 GLY H 4.500 . 6.000 4.007 2.476 4.787 . 0 0 "[ . 1 . ]" 2
13 1 11 LYS QB 1 13 GLY H 4.500 . 6.000 4.207 3.225 5.180 . 0 0 "[ . 1 . ]" 2
14 1 16 VAL QG 1 21 ALA H 4.500 . 7.000 3.534 3.463 3.611 . 0 0 "[ . 1 . ]" 2
15 1 24 ALA HA 1 27 HIS HE1 4.500 . 6.000 5.515 5.161 5.826 . 0 0 "[ . 1 . ]" 2
16 1 26 VAL MG1 1 27 HIS HE1 4.500 . 6.000 4.136 3.974 4.302 . 0 0 "[ . 1 . ]" 2
17 1 26 VAL MG2 1 27 HIS HE1 4.500 . 6.000 5.025 4.998 5.068 . 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 16
_Distance_constraint_stats_list.Viol_count 68
_Distance_constraint_stats_list.Viol_total 45.547
_Distance_constraint_stats_list.Viol_max 0.099
_Distance_constraint_stats_list.Viol_rms 0.0203
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0088
_Distance_constraint_stats_list.Viol_average_violations_only 0.0372
_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 0.105 0.038 3 0 "[ . 1 . ]"
1 20 GLU 0.327 0.055 8 0 "[ . 1 . ]"
1 21 ALA 0.336 0.057 18 0 "[ . 1 . ]"
1 22 PHE 0.000 0.000 . 0 "[ . 1 . ]"
1 23 SER 0.412 0.056 11 0 "[ . 1 . ]"
1 24 ALA 0.415 0.055 8 0 "[ . 1 . ]"
1 25 GLY 0.687 0.085 18 0 "[ . 1 . ]"
1 26 VAL 1.017 0.099 6 0 "[ . 1 . ]"
1 27 HIS 0.307 0.056 11 0 "[ . 1 . ]"
1 28 ARG 0.089 0.049 9 0 "[ . 1 . ]"
1 29 LEU 0.351 0.085 18 0 "[ . 1 . ]"
1 30 ALA 1.017 0.099 6 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 . 2.400 2.350 2.114 2.438 0.038 3 0 "[ . 1 . ]" 3
2 1 19 GLY O 1 23 SER N 3.300 2.500 3.500 3.153 2.922 3.253 . 0 0 "[ . 1 . ]" 3
3 1 20 GLU O 1 24 ALA H 2.200 . 2.400 2.362 2.159 2.455 0.055 8 0 "[ . 1 . ]" 3
4 1 20 GLU O 1 24 ALA N 3.300 2.500 3.500 3.102 2.849 3.242 . 0 0 "[ . 1 . ]" 3
5 1 21 ALA O 1 25 GLY H 2.200 . 2.400 1.684 1.643 1.715 0.057 18 0 "[ . 1 . ]" 3
6 1 21 ALA O 1 25 GLY N 3.300 2.500 3.500 2.645 2.601 2.678 . 0 0 "[ . 1 . ]" 3
7 1 22 PHE O 1 26 VAL H 2.200 . 2.400 1.986 1.932 2.078 . 0 0 "[ . 1 . ]" 3
8 1 22 PHE O 1 26 VAL N 3.300 2.500 3.500 2.903 2.853 3.004 . 0 0 "[ . 1 . ]" 3
9 1 23 SER O 1 27 HIS H 2.200 . 2.400 2.403 2.299 2.456 0.056 11 0 "[ . 1 . ]" 3
10 1 23 SER O 1 27 HIS N 3.300 2.500 3.500 3.282 3.162 3.347 . 0 0 "[ . 1 . ]" 3
11 1 24 ALA O 1 28 ARG H 2.200 . 2.400 2.307 2.164 2.449 0.049 9 0 "[ . 1 . ]" 3
12 1 24 ALA O 1 28 ARG N 3.300 2.500 3.500 3.224 3.088 3.356 . 0 0 "[ . 1 . ]" 3
13 1 25 GLY O 1 29 LEU H 2.200 . 2.400 1.738 1.615 1.967 0.085 18 0 "[ . 1 . ]" 3
14 1 25 GLY O 1 29 LEU N 3.300 2.500 3.500 2.669 2.533 2.925 . 0 0 "[ . 1 . ]" 3
15 1 26 VAL O 1 30 ALA H 2.200 . 2.400 1.648 1.601 1.725 0.099 6 0 "[ . 1 . ]" 3
16 1 26 VAL O 1 30 ALA N 3.300 2.500 3.500 2.508 2.476 2.527 0.024 16 0 "[ . 1 . ]" 3
stop_
save_
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