Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
550880 | 2lq1 RC | 18286 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lq1
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 132
_Distance_constraint_stats_list.Viol_count 971
_Distance_constraint_stats_list.Viol_total 2347.868
_Distance_constraint_stats_list.Viol_max 0.835
_Distance_constraint_stats_list.Viol_rms 0.1005
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0445
_Distance_constraint_stats_list.Viol_average_violations_only 0.1209
_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 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ASN 0.192 0.011 5 0 "[ . 1 . 2]"
1 4 VAL 1.875 0.068 13 0 "[ . 1 . 2]"
1 5 GLY 7.066 0.565 1 7 "[+* *-** *1 . 2]"
1 6 LEU 3.691 0.266 8 0 "[ . 1 . 2]"
1 7 SER 12.804 0.565 1 7 "[+* *-** *1 . 2]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 GLY 3.018 0.118 12 0 "[ . 1 . 2]"
1 10 LEU 12.343 0.271 14 0 "[ . 1 . 2]"
1 11 SER 27.464 0.835 14 20 [********-****+******]
1 12 THR 9.175 0.150 10 0 "[ . 1 . 2]"
1 13 ALA 12.974 0.216 8 0 "[ . 1 . 2]"
1 14 LEU 16.096 0.216 8 0 "[ . 1 . 2]"
1 15 THR 35.118 0.835 14 20 [********-****+******]
1 16 GLY 4.361 0.219 20 0 "[ . 1 . 2]"
1 17 PHE 36.701 0.292 5 0 "[ . 1 . 2]"
1 18 THR 9.042 0.265 9 0 "[ . 1 . 2]"
1 19 LEU 13.340 0.231 9 0 "[ . 1 . 2]"
1 20 VAL 14.392 0.292 5 0 "[ . 1 . 2]"
1 21 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 VAL 1.425 0.069 8 0 "[ . 1 . 2]"
1 23 GLU 9.529 0.227 3 0 "[ . 1 . 2]"
1 24 ASP 2.969 0.211 8 0 "[ . 1 . 2]"
1 25 HIS 0.254 0.019 5 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 THR HB 1 2 GLY H . . 3.300 2.886 2.466 3.202 . 0 0 "[ . 1 . 2]" 1
2 1 2 GLY H 1 3 ASN H . . 2.800 2.684 2.568 2.800 . 0 0 "[ . 1 . 2]" 1
3 1 2 GLY QA 1 3 ASN H . . 3.300 2.780 2.700 2.856 . 0 0 "[ . 1 . 2]" 1
4 1 3 ASN H 1 3 ASN QB . . 3.500 2.452 2.277 2.540 . 0 0 "[ . 1 . 2]" 1
5 1 3 ASN H 1 4 VAL H . . 2.800 2.084 1.929 2.371 . 0 0 "[ . 1 . 2]" 1
6 1 3 ASN HA 1 4 VAL H . . 3.300 3.309 3.307 3.311 0.011 5 0 "[ . 1 . 2]" 1
7 1 3 ASN QB 1 4 VAL H . . 3.300 3.300 3.297 3.304 0.004 1 0 "[ . 1 . 2]" 1
8 1 4 VAL H 1 4 VAL HB . . 3.300 2.635 2.616 2.665 . 0 0 "[ . 1 . 2]" 1
9 1 4 VAL H 1 4 VAL QG . . 3.800 2.356 2.089 2.494 . 0 0 "[ . 1 . 2]" 1
10 1 4 VAL H 1 5 GLY H . . 2.800 2.204 2.065 2.354 . 0 0 "[ . 1 . 2]" 1
11 1 4 VAL HA 1 5 GLY H . . 3.300 3.366 3.361 3.368 0.068 13 0 "[ . 1 . 2]" 1
12 1 4 VAL HA 1 6 LEU H . . 4.200 3.721 3.451 3.931 . 0 0 "[ . 1 . 2]" 1
13 1 4 VAL HB 1 5 GLY H . . 3.300 3.318 3.313 3.332 0.032 8 0 "[ . 1 . 2]" 1
14 1 4 VAL QG 1 5 GLY H . . 3.900 3.569 3.549 3.582 . 0 0 "[ . 1 . 2]" 1
15 1 5 GLY H 1 6 LEU H . . 2.800 2.725 2.556 2.816 0.016 14 0 "[ . 1 . 2]" 1
16 1 5 GLY QA 1 6 LEU H . . 3.300 2.795 2.721 2.868 . 0 0 "[ . 1 . 2]" 1
17 1 5 GLY QA 1 7 SER H . . 4.200 3.922 2.988 4.765 0.565 1 7 "[+* *-** *1 . 2]" 1
18 1 5 GLY QA 1 9 GLY H . . 3.400 3.360 3.133 3.518 0.118 12 0 "[ . 1 . 2]" 1
19 1 6 LEU H 1 6 LEU QB . . 3.300 2.217 2.096 2.306 . 0 0 "[ . 1 . 2]" 1
20 1 6 LEU H 1 6 LEU QD . . 4.000 3.353 2.302 3.759 . 0 0 "[ . 1 . 2]" 1
21 1 6 LEU H 1 7 SER H . . 2.800 2.626 2.359 2.839 0.039 2 0 "[ . 1 . 2]" 1
22 1 6 LEU HA 1 7 SER H . . 3.300 3.470 3.306 3.566 0.266 8 0 "[ . 1 . 2]" 1
23 1 6 LEU QB 1 7 SER H . . 3.300 2.558 1.905 3.302 0.002 19 0 "[ . 1 . 2]" 1
24 1 6 LEU QD 1 7 SER H . . 4.000 3.337 2.035 4.014 0.014 19 0 "[ . 1 . 2]" 1
25 1 7 SER H 1 7 SER QB . . 3.300 2.524 2.066 2.968 . 0 0 "[ . 1 . 2]" 1
26 1 7 SER HA 1 10 LEU H . . 3.300 3.524 3.499 3.571 0.271 14 0 "[ . 1 . 2]" 1
27 1 8 PRO QB 1 9 GLY H . . 3.700 3.621 3.601 3.640 . 0 0 "[ . 1 . 2]" 1
28 1 8 PRO QD 1 9 GLY H . . 3.900 2.815 2.793 2.836 . 0 0 "[ . 1 . 2]" 1
29 1 8 PRO QG 1 9 GLY H . . 3.600 3.056 3.015 3.094 . 0 0 "[ . 1 . 2]" 1
30 1 9 GLY H 1 10 LEU H . . 2.800 1.990 1.897 2.068 . 0 0 "[ . 1 . 2]" 1
31 1 9 GLY QA 1 10 LEU H . . 3.300 2.846 2.820 2.889 . 0 0 "[ . 1 . 2]" 1
32 1 9 GLY QA 1 12 THR H . . 3.300 3.372 3.321 3.413 0.113 14 0 "[ . 1 . 2]" 1
33 1 9 GLY QA 1 13 ALA H . . 4.000 4.046 4.040 4.057 0.057 10 0 "[ . 1 . 2]" 1
34 1 10 LEU H 1 10 LEU QB . . 3.300 2.236 2.202 2.267 . 0 0 "[ . 1 . 2]" 1
35 1 10 LEU H 1 10 LEU QD . . 3.900 3.685 3.597 3.763 . 0 0 "[ . 1 . 2]" 1
36 1 10 LEU H 1 11 SER H . . 2.800 2.456 2.414 2.476 . 0 0 "[ . 1 . 2]" 1
37 1 10 LEU HA 1 11 SER H . . 3.300 3.534 3.519 3.537 0.237 5 0 "[ . 1 . 2]" 1
38 1 10 LEU HA 1 12 THR H . . 4.000 4.066 4.057 4.077 0.077 9 0 "[ . 1 . 2]" 1
39 1 10 LEU HA 1 13 ALA MB . . 3.000 2.909 2.865 2.979 . 0 0 "[ . 1 . 2]" 1
40 1 10 LEU HA 1 14 LEU H . . 4.000 4.093 4.082 4.100 0.100 6 0 "[ . 1 . 2]" 1
41 1 10 LEU QB 1 11 SER H . . 3.300 2.587 2.544 2.656 . 0 0 "[ . 1 . 2]" 1
42 1 10 LEU QD 1 11 SER H . . 3.900 3.197 2.708 3.761 . 0 0 "[ . 1 . 2]" 1
43 1 11 SER H 1 11 SER QB . . 3.300 2.223 2.099 2.837 . 0 0 "[ . 1 . 2]" 1
44 1 11 SER H 1 12 THR H . . 2.800 2.409 2.359 2.425 . 0 0 "[ . 1 . 2]" 1
45 1 11 SER HA 1 12 THR H . . 3.300 3.421 3.416 3.426 0.126 14 0 "[ . 1 . 2]" 1
46 1 11 SER HA 1 13 ALA H . . 4.000 4.036 4.019 4.051 0.051 10 0 "[ . 1 . 2]" 1
47 1 11 SER HA 1 14 LEU H . . 3.300 3.488 3.479 3.498 0.198 8 0 "[ . 1 . 2]" 1
48 1 11 SER HA 1 14 LEU QB . . 3.000 2.913 2.891 3.013 0.013 9 0 "[ . 1 . 2]" 1
49 1 11 SER HA 1 15 THR H . . 3.600 4.394 4.343 4.435 0.835 14 20 [********-****+******] 1
50 1 11 SER QB 1 12 THR H . . 3.300 3.071 3.013 3.172 . 0 0 "[ . 1 . 2]" 1
51 1 12 THR H 1 12 THR HB . . 3.300 2.491 2.424 2.561 . 0 0 "[ . 1 . 2]" 1
52 1 12 THR H 1 12 THR MG . . 3.900 3.782 3.756 3.796 . 0 0 "[ . 1 . 2]" 1
53 1 12 THR H 1 13 ALA H . . 2.800 2.305 2.294 2.311 . 0 0 "[ . 1 . 2]" 1
54 1 12 THR HA 1 13 ALA H . . 3.300 3.444 3.438 3.450 0.150 10 0 "[ . 1 . 2]" 1
55 1 12 THR HA 1 15 THR HB . . 3.000 3.056 3.047 3.063 0.063 9 0 "[ . 1 . 2]" 1
56 1 12 THR HB 1 13 ALA H . . 3.300 3.071 3.057 3.093 . 0 0 "[ . 1 . 2]" 1
57 1 12 THR MG 1 13 ALA H . . 3.900 3.780 3.646 3.891 . 0 0 "[ . 1 . 2]" 1
58 1 13 ALA H 1 13 ALA MB . . 3.300 2.195 2.151 2.253 . 0 0 "[ . 1 . 2]" 1
59 1 13 ALA H 1 14 LEU H . . 2.800 2.251 2.241 2.258 . 0 0 "[ . 1 . 2]" 1
60 1 13 ALA HA 1 14 LEU H . . 3.300 3.514 3.512 3.516 0.216 8 0 "[ . 1 . 2]" 1
61 1 13 ALA HA 1 17 PHE H . . 3.400 3.609 3.600 3.614 0.214 8 0 "[ . 1 . 2]" 1
62 1 13 ALA MB 1 14 LEU H . . 3.300 2.741 2.698 2.785 . 0 0 "[ . 1 . 2]" 1
63 1 13 ALA MB 1 15 THR H . . 4.500 4.242 4.238 4.247 . 0 0 "[ . 1 . 2]" 1
64 1 14 LEU H 1 14 LEU QB . . 3.300 2.058 2.052 2.145 . 0 0 "[ . 1 . 2]" 1
65 1 14 LEU H 1 14 LEU QD . . 3.900 2.799 2.718 3.741 . 0 0 "[ . 1 . 2]" 1
66 1 14 LEU H 1 15 THR H . . 2.800 2.483 2.476 2.486 . 0 0 "[ . 1 . 2]" 1
67 1 14 LEU HA 1 15 THR H . . 3.300 3.363 3.360 3.365 0.065 13 0 "[ . 1 . 2]" 1
68 1 14 LEU HA 1 17 PHE H . . 3.600 3.646 3.643 3.651 0.051 11 0 "[ . 1 . 2]" 1
69 1 14 LEU QB 1 15 THR H . . 3.300 3.203 3.178 3.209 . 0 0 "[ . 1 . 2]" 1
70 1 14 LEU QB 1 17 PHE QE . . 5.000 5.056 5.033 5.183 0.183 9 0 "[ . 1 . 2]" 1
71 1 14 LEU QD 1 15 THR H . . 3.900 4.019 4.015 4.059 0.159 9 0 "[ . 1 . 2]" 1
72 1 14 LEU QD 1 17 PHE QE . . 4.000 4.009 3.677 4.040 0.040 10 0 "[ . 1 . 2]" 1
73 1 15 THR H 1 15 THR HB . . 3.300 2.511 2.508 2.519 . 0 0 "[ . 1 . 2]" 1
74 1 15 THR H 1 15 THR MG . . 3.900 3.799 3.798 3.803 . 0 0 "[ . 1 . 2]" 1
75 1 15 THR H 1 16 GLY H . . 2.800 2.171 2.158 2.175 . 0 0 "[ . 1 . 2]" 1
76 1 15 THR HA 1 16 GLY H . . 3.300 3.518 3.513 3.519 0.219 20 0 "[ . 1 . 2]" 1
77 1 15 THR HA 1 17 PHE H . . 4.000 4.229 4.225 4.239 0.239 9 0 "[ . 1 . 2]" 1
78 1 15 THR HB 1 16 GLY H . . 3.300 2.769 2.763 2.795 . 0 0 "[ . 1 . 2]" 1
79 1 15 THR HB 1 17 PHE H . . 4.500 4.761 4.756 4.780 0.280 9 0 "[ . 1 . 2]" 1
80 1 15 THR MG 1 16 GLY H . . 3.900 3.608 3.602 3.620 . 0 0 "[ . 1 . 2]" 1
81 1 15 THR MG 1 17 PHE QD . . 4.500 4.516 4.510 4.529 0.029 9 0 "[ . 1 . 2]" 1
82 1 15 THR MG 1 17 PHE QE . . 4.500 4.177 4.149 4.193 . 0 0 "[ . 1 . 2]" 1
83 1 16 GLY H 1 17 PHE H . . 2.800 2.182 2.168 2.186 . 0 0 "[ . 1 . 2]" 1
84 1 16 GLY QA 1 17 PHE H . . 3.300 2.912 2.911 2.912 . 0 0 "[ . 1 . 2]" 1
85 1 17 PHE H 1 17 PHE QB . . 3.300 2.427 2.424 2.435 . 0 0 "[ . 1 . 2]" 1
86 1 17 PHE H 1 18 THR H . . 3.300 3.196 3.194 3.202 . 0 0 "[ . 1 . 2]" 1
87 1 17 PHE HA 1 18 THR H . . 3.300 3.564 3.563 3.565 0.265 9 0 "[ . 1 . 2]" 1
88 1 17 PHE HA 1 19 LEU H . . 4.600 4.695 4.690 4.703 0.103 5 0 "[ . 1 . 2]" 1
89 1 17 PHE HA 1 20 VAL H . . 4.900 4.766 4.761 4.769 . 0 0 "[ . 1 . 2]" 1
90 1 17 PHE QB 1 18 THR H . . 3.300 3.171 3.157 3.174 . 0 0 "[ . 1 . 2]" 1
91 1 17 PHE QD 1 19 LEU QB . . 3.900 4.102 4.096 4.131 0.231 9 0 "[ . 1 . 2]" 1
92 1 17 PHE QD 1 19 LEU QD . . 3.500 3.555 3.539 3.563 0.063 11 0 "[ . 1 . 2]" 1
93 1 17 PHE QE 1 18 THR MG . . 4.200 4.210 4.207 4.216 0.016 9 0 "[ . 1 . 2]" 1
94 1 17 PHE QE 1 19 LEU QB . . 4.000 4.035 4.029 4.049 0.049 9 0 "[ . 1 . 2]" 1
95 1 17 PHE QE 1 20 VAL QG . . 5.800 6.081 6.073 6.092 0.292 5 0 "[ . 1 . 2]" 1
96 1 17 PHE HZ 1 19 LEU QB . . 5.500 5.552 5.524 5.566 0.066 10 0 "[ . 1 . 2]" 1
97 1 17 PHE HZ 1 19 LEU QD . . 4.000 3.167 3.098 3.191 . 0 0 "[ . 1 . 2]" 1
98 1 18 THR H 1 18 THR HB . . 3.300 2.708 2.704 2.712 . 0 0 "[ . 1 . 2]" 1
99 1 18 THR H 1 18 THR MG . . 3.900 3.884 3.883 3.886 . 0 0 "[ . 1 . 2]" 1
100 1 18 THR H 1 19 LEU H . . 2.800 1.923 1.918 1.928 . 0 0 "[ . 1 . 2]" 1
101 1 18 THR HA 1 19 LEU H . . 3.300 3.389 3.387 3.392 0.092 5 0 "[ . 1 . 2]" 1
102 1 18 THR HB 1 19 LEU H . . 3.300 3.245 3.238 3.250 . 0 0 "[ . 1 . 2]" 1
103 1 18 THR HB 1 20 VAL H . . 5.000 5.084 5.080 5.086 0.086 13 0 "[ . 1 . 2]" 1
104 1 18 THR MG 1 19 LEU H . . 4.000 4.005 3.997 4.008 0.008 14 0 "[ . 1 . 2]" 1
105 1 19 LEU H 1 19 LEU QB . . 3.300 2.168 2.165 2.175 . 0 0 "[ . 1 . 2]" 1
106 1 19 LEU H 1 19 LEU QD . . 4.000 2.294 2.113 2.333 . 0 0 "[ . 1 . 2]" 1
107 1 19 LEU H 1 20 VAL H . . 2.800 2.382 2.381 2.386 . 0 0 "[ . 1 . 2]" 1
108 1 19 LEU HA 1 20 VAL H . . 3.300 3.385 3.383 3.389 0.089 9 0 "[ . 1 . 2]" 1
109 1 19 LEU QB 1 20 VAL H . . 3.300 3.131 3.120 3.137 . 0 0 "[ . 1 . 2]" 1
110 1 19 LEU QD 1 20 VAL H . . 3.900 3.949 3.940 3.986 0.086 5 0 "[ . 1 . 2]" 1
111 1 20 VAL H 1 20 VAL HB . . 3.300 2.310 2.295 2.318 . 0 0 "[ . 1 . 2]" 1
112 1 20 VAL H 1 20 VAL QG . . 3.800 2.656 2.650 2.674 . 0 0 "[ . 1 . 2]" 1
113 1 20 VAL HA 1 23 GLU H . . 3.300 3.521 3.497 3.527 0.227 3 0 "[ . 1 . 2]" 1
114 1 21 PRO QD 1 22 VAL H . . 4.000 2.644 2.641 2.652 . 0 0 "[ . 1 . 2]" 1
115 1 22 VAL H 1 22 VAL HB . . 3.300 2.583 2.578 2.602 . 0 0 "[ . 1 . 2]" 1
116 1 22 VAL H 1 22 VAL QG . . 3.900 2.336 2.326 2.354 . 0 0 "[ . 1 . 2]" 1
117 1 22 VAL H 1 23 GLU H . . 2.800 2.162 2.125 2.172 . 0 0 "[ . 1 . 2]" 1
118 1 22 VAL HA 1 23 GLU H . . 3.300 3.367 3.365 3.369 0.069 8 0 "[ . 1 . 2]" 1
119 1 22 VAL HA 1 24 ASP H . . 4.000 3.419 3.394 3.709 . 0 0 "[ . 1 . 2]" 1
120 1 22 VAL HB 1 23 GLU H . . 3.300 3.304 3.296 3.307 0.007 5 0 "[ . 1 . 2]" 1
121 1 22 VAL QG 1 23 GLU H . . 3.800 3.552 3.545 3.557 . 0 0 "[ . 1 . 2]" 1
122 1 23 GLU H 1 23 GLU QB . . 3.300 2.069 2.063 2.125 . 0 0 "[ . 1 . 2]" 1
123 1 23 GLU H 1 23 GLU QG . . 3.600 3.648 3.634 3.796 0.196 7 0 "[ . 1 . 2]" 1
124 1 23 GLU H 1 24 ASP H . . 2.800 2.685 2.667 2.780 . 0 0 "[ . 1 . 2]" 1
125 1 23 GLU HA 1 24 ASP H . . 3.300 3.436 3.428 3.511 0.211 8 0 "[ . 1 . 2]" 1
126 1 23 GLU QB 1 24 ASP H . . 3.300 3.242 2.988 3.271 . 0 0 "[ . 1 . 2]" 1
127 1 23 GLU QG 1 24 ASP H . . 3.800 3.114 2.813 3.303 . 0 0 "[ . 1 . 2]" 1
128 1 24 ASP H 1 24 ASP QB . . 3.300 2.389 2.262 2.524 . 0 0 "[ . 1 . 2]" 1
129 1 24 ASP H 1 25 HIS H . . 2.800 2.279 1.921 2.536 . 0 0 "[ . 1 . 2]" 1
130 1 24 ASP HA 1 25 HIS H . . 3.300 3.312 3.305 3.319 0.019 5 0 "[ . 1 . 2]" 1
131 1 24 ASP QB 1 25 HIS H . . 3.300 3.293 3.280 3.308 0.008 3 0 "[ . 1 . 2]" 1
132 1 25 HIS H 1 25 HIS QB . . 3.300 2.505 2.187 3.185 . 0 0 "[ . 1 . 2]" 1
stop_
save_