NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
450510 |
2rm0   |
11008 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rm0
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 240
_Distance_constraint_stats_list.Viol_count 1716
_Distance_constraint_stats_list.Viol_total 32138.021
_Distance_constraint_stats_list.Viol_max 4.558
_Distance_constraint_stats_list.Viol_rms 1.2242
_Distance_constraint_stats_list.Viol_average_all_restraints 2.0923
_Distance_constraint_stats_list.Viol_average_violations_only 2.3411
_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 GLY 28.910 3.780 6 8 [****-+**]
1 2 ALA 28.910 3.780 6 8 [****-+**]
1 3 THR 64.043 3.917 6 8 [**-**+**]
1 4 ALA 116.458 3.917 6 8 [**-**+**]
1 5 VAL 131.217 3.829 4 8 [***+****]
1 6 SER 209.385 3.969 7 8 [******+*]
1 7 GLU 136.575 3.955 3 8 [**+-****]
1 8 TRP 613.569 4.558 4 8 [*-*+****]
1 9 THR 269.659 3.871 3 8 [-*+*****]
1 10 GLU 135.087 3.829 5 8 [****+**-]
1 11 TYR 361.223 3.871 3 8 [**+***-*]
1 12 LYS 166.946 3.822 3 8 [**+**-**]
1 13 THR 232.073 3.975 2 8 [*+******]
1 14 ALA 125.975 3.857 5 8 [**-*+***]
1 15 ASP 124.627 3.412 2 8 [*+**-***]
1 16 GLY 95.434 3.855 5 8 [-***+***]
1 17 LYS 233.074 4.009 8 8 [***-***+]
1 18 THR 160.905 3.778 7 8 [******+*]
1 19 TYR 464.008 3.975 2 8 [*+***-**]
1 20 TYR 475.832 3.952 7 8 [**-***+*]
1 21 TYR 438.357 3.879 3 8 [-*+*****]
1 22 ASN 208.578 4.558 4 8 [***+***-]
1 23 ASN 156.012 3.788 4 8 [*-*+****]
1 24 ARG 171.071 3.933 7 8 [-*****+*]
1 25 THR 160.007 3.933 7 8 [**-***+*]
1 26 LEU 209.995 3.842 4 8 [***+-***]
1 27 GLU 182.806 3.897 1 8 [+*-*****]
1 28 SER 280.853 3.897 1 8 [+***-***]
1 29 THR 232.783 3.686 2 8 [*+******]
1 30 TRP 340.115 4.009 8 8 [*-*****+]
1 31 GLU 260.968 4.115 4 8 [**-+****]
1 32 LYS 137.427 4.209 7 8 [*****-+*]
1 33 PRO 240.855 4.209 7 8 [***-**+*]
1 34 GLN 126.529 3.954 4 8 [***+**-*]
1 35 GLU 221.843 3.954 4 8 [***+**-*]
1 36 LEU 297.359 3.952 7 8 [******+-]
1 37 LYS 74.702 3.808 5 8 [****+-**]
2 2 PRO 7.785 1.622 5 6 "[ * *+*-*]"
2 3 PRO 0.017 0.009 1 0 "[ . ]"
2 5 ILE 3.185 0.320 2 0 "[ . ]"
2 6 PRO 1.475 0.432 1 0 "[ . ]"
2 7 PRO 0.151 0.033 2 0 "[ . ]"
2 8 PRO 63.454 3.944 5 8 [****+**-]
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 12 LYS HA 1 13 THR H 6.000 5.900 6.100 2.139 2.108 2.165 3.792 3 8 [**+****-] 1
2 1 12 LYS HA 1 19 TYR H 6.000 5.900 6.100 3.215 3.004 3.278 2.896 6 8 [-****+**] 1
3 1 28 SER HA 1 29 THR H 6.000 5.900 6.100 2.301 2.255 2.353 3.645 5 8 [*-**+***] 1
4 1 22 ASN H 1 28 SER HA 6.000 5.900 6.100 2.731 2.618 2.780 3.282 8 8 [******-+] 1
5 1 21 TYR HA 1 22 ASN H 6.000 5.900 6.100 2.046 2.021 2.067 3.879 3 8 [*-+*****] 1
6 1 20 TYR HA 1 21 TYR H 6.000 5.900 6.100 2.208 2.159 2.255 3.741 5 8 [****+**-] 1
7 1 11 TYR H 1 20 TYR HA 6.000 5.900 6.100 3.223 3.127 3.367 2.773 3 8 [**+*-***] 1
8 1 11 TYR HA 1 12 LYS H 6.000 5.900 6.100 2.123 2.078 2.183 3.822 3 8 [*-+*****] 1
9 1 19 TYR HA 1 20 TYR H 6.000 5.900 6.100 2.421 2.382 2.465 3.518 1 8 [+*-*****] 1
10 1 18 THR HA 1 19 TYR H 6.000 5.900 6.100 2.207 2.175 2.242 3.725 5 8 [**-*+***] 1
11 1 8 TRP HA 1 9 THR H 6.000 5.900 6.100 2.194 2.170 2.232 3.730 2 8 [*+*****-] 1
12 1 9 THR H 1 22 ASN HA 6.000 5.900 6.100 4.235 4.151 4.337 1.749 2 8 [*+*****-] 1
13 1 9 THR HB 1 10 GLU H 6.000 5.900 6.100 3.086 3.070 3.108 2.830 8 8 [**-****+] 1
14 1 9 THR HA 1 10 GLU H 6.000 5.900 6.100 2.410 2.265 2.533 3.635 7 8 [**-***+*] 1
15 1 10 GLU HA 1 11 TYR H 6.000 5.900 6.100 2.105 2.071 2.144 3.829 5 8 [*-**+***] 1
16 1 10 GLU HA 1 21 TYR H 6.000 5.900 6.100 4.270 4.072 4.491 1.828 3 8 [**+****-] 1
17 1 28 SER QB 1 29 THR H 6.000 5.900 6.100 3.062 2.858 3.321 3.042 8 8 [*****-*+] 1
18 1 8 TRP HA 1 23 ASN H 6.000 5.900 6.100 3.382 3.125 3.678 2.775 7 8 [******+-] 1
19 1 22 ASN HA 1 23 ASN H 6.000 5.900 6.100 2.155 2.112 2.211 3.788 4 8 [***+*-**] 1
20 1 23 ASN HA 1 24 ARG H 6.000 5.900 6.100 3.249 3.170 3.361 2.730 5 8 [****+**-] 1
21 1 24 ARG HA 1 25 THR H 6.000 5.900 6.100 3.527 3.514 3.538 2.386 8 8 [-******+] 1
22 1 25 THR HA 1 26 LEU H 6.000 5.900 6.100 2.998 2.931 3.036 2.969 8 8 [***-***+] 1
23 1 36 LEU HA 1 37 LYS H 6.000 5.900 6.100 2.226 2.092 2.725 3.808 5 8 [****+-**] 1
24 1 26 LEU HA 1 27 GLU H 6.000 5.900 6.100 2.254 2.172 2.385 3.728 7 8 [***-**+*] 1
25 1 29 THR HA 1 30 TRP H 6.000 5.900 6.100 2.248 2.214 2.279 3.686 2 8 [*+*-****] 1
26 1 17 LYS HA 1 18 THR H 6.000 5.900 6.100 2.166 2.122 2.226 3.778 7 8 [**-***+*] 1
27 1 6 SER HA 1 7 GLU H 6.000 5.900 6.100 2.898 2.792 2.924 3.108 4 8 [-**+****] 1
28 1 7 GLU HA 1 8 TRP H 6.000 5.900 6.100 2.218 2.138 2.286 3.762 2 8 [-+******] 1
29 1 6 SER QB 1 7 GLU H 6.000 5.900 6.100 2.242 1.945 2.445 3.955 3 8 [**+***-*] 1
30 1 5 VAL HA 1 6 SER H 6.000 5.900 6.100 2.234 2.077 2.474 3.823 7 8 [***-**+*] 1
31 1 4 ALA HA 1 5 VAL H 6.000 5.900 6.100 2.317 2.174 2.511 3.726 3 8 [**+-****] 1
32 1 6 SER QB 1 8 TRP H 6.000 5.900 6.100 4.908 4.349 5.119 1.551 3 8 [**+*-***] 1
33 1 6 SER HA 1 8 TRP H 6.000 5.900 6.100 4.751 4.492 4.985 1.408 7 8 [*-****+*] 1
34 1 13 THR HB 1 14 ALA H 6.000 5.900 6.100 2.229 2.043 2.477 3.857 5 8 [****+**-] 1
35 1 27 GLU HA 1 28 SER H 6.000 5.900 6.100 2.401 2.357 2.443 3.543 2 8 [-+******] 1
36 1 30 TRP QB 1 31 GLU H 6.000 5.900 6.100 2.216 2.021 2.398 3.879 6 8 [*-***+**] 1
37 1 13 THR HA 1 14 ALA H 6.000 5.900 6.100 2.495 2.397 2.579 3.503 8 8 [****-**+] 1
38 1 13 THR H 1 18 THR HA 6.000 5.900 6.100 4.157 3.669 4.441 2.231 4 8 [-**+****] 1
39 1 14 ALA HA 1 15 ASP H 6.000 5.900 6.100 3.411 3.304 3.485 2.596 7 8 [**-***+*] 1
40 1 15 ASP HA 1 16 GLY H 6.000 5.900 6.100 3.374 3.259 3.517 2.641 4 8 [***+***-] 1
41 1 34 GLN HA 1 35 GLU H 6.000 5.900 6.100 3.516 3.432 3.595 2.468 2 8 [*+****-*] 1
42 1 33 PRO HA 1 35 GLU H 6.000 5.900 6.100 4.595 3.961 5.493 1.939 2 7 "[*+*-** *]" 1
43 1 33 PRO HA 1 34 GLN H 6.000 5.900 6.100 2.474 2.251 2.788 3.649 6 8 [*****+-*] 1
44 1 35 GLU HA 1 36 LEU H 6.000 5.900 6.100 3.281 2.961 3.459 2.939 6 8 [**-**+**] 1
45 1 4 ALA MB 1 5 VAL H 6.000 5.900 6.100 2.931 2.071 3.630 3.829 4 8 [***+*-**] 1
46 1 5 VAL QG 1 6 SER H 6.000 5.900 6.100 3.536 3.164 3.753 2.736 5 8 [****+**-] 1
47 1 7 GLU QB 1 8 TRP H 6.000 5.900 6.100 3.797 3.748 3.851 2.152 8 8 [*****-*+] 1
48 1 5 VAL HB 1 6 SER H 6.000 5.900 6.100 3.740 2.441 4.447 3.459 5 8 [**-*+***] 1
49 1 8 TRP QB 1 9 THR H 6.000 5.900 6.100 3.366 3.083 3.514 2.817 2 8 [*+*-****] 1
50 1 9 THR MG 1 10 GLU H 6.000 5.900 6.100 3.325 2.755 3.620 3.145 3 8 [**+**-**] 1
51 1 10 GLU QB 1 11 TYR H 6.000 5.900 6.100 3.319 3.260 3.408 2.640 3 8 [**+**-**] 1
52 1 11 TYR QB 1 12 LYS H 6.000 5.900 6.100 3.597 3.468 3.803 2.432 7 8 [*-****+*] 1
53 1 11 TYR HA 1 11 TYR QE 6.000 5.900 6.100 4.447 4.398 4.508 1.502 1 8 [+*****-*] 1
54 1 9 THR MG 1 11 TYR QD 6.000 5.900 6.100 2.470 2.029 2.879 3.871 3 8 [**+**-**] 1
55 1 9 THR MG 1 11 TYR QE 6.000 5.900 6.100 2.301 2.051 2.638 3.849 7 8 [-*****+*] 1
56 1 12 LYS QG 1 13 THR H 6.000 5.900 6.100 4.125 3.114 4.406 2.786 4 8 [-**+****] 1
57 1 12 LYS QB 1 13 THR H 6.000 5.900 6.100 3.428 3.198 3.869 2.702 5 8 [***-+***] 1
58 1 12 LYS HA 1 13 THR MG 6.000 5.900 6.100 3.886 3.641 4.081 2.259 6 8 [*****+*-] 1
59 1 14 ALA MB 1 15 ASP H 6.000 5.900 6.100 2.997 2.856 3.185 3.044 5 8 [****+*-*] 1
60 1 15 ASP QB 1 16 GLY H 6.000 5.900 6.100 3.269 2.685 3.854 3.215 8 8 [-******+] 1
61 1 16 GLY QA 1 17 LYS H 6.000 5.900 6.100 2.756 2.559 2.820 3.341 3 8 [**+**-**] 1
62 1 17 LYS QB 1 18 THR H 6.000 5.900 6.100 3.377 2.845 3.807 3.055 3 8 [**+-****] 1
63 1 17 LYS QG 1 18 THR H 6.000 5.900 6.100 3.972 2.850 4.608 3.050 2 8 [*+****-*] 1
64 1 18 THR MG 1 19 TYR H 6.000 5.900 6.100 3.318 3.213 3.432 2.687 4 8 [**-+****] 1
65 1 19 TYR QB 1 20 TYR H 6.000 5.900 6.100 2.678 2.445 2.929 3.455 5 8 [-***+***] 1
66 1 19 TYR QE 1 27 GLU QG 6.000 5.900 6.100 5.777 5.634 5.831 0.266 7 0 "[ . ]" 1
67 1 20 TYR QB 1 21 TYR H 6.000 5.900 6.100 2.780 2.649 2.862 3.251 8 8 [****-**+] 1
68 1 20 TYR HA 1 20 TYR QE 6.000 5.900 6.100 4.738 4.705 4.777 1.195 6 8 [*****+-*] 1
69 1 21 TYR QB 1 22 ASN H 6.000 5.900 6.100 3.841 3.625 3.903 2.275 2 8 [*+*-****] 1
70 1 21 TYR HA 1 21 TYR QE 6.000 5.900 6.100 4.629 4.570 4.703 1.330 4 8 [***+-***] 1
71 1 22 ASN QB 1 23 ASN H 6.000 5.900 6.100 3.928 3.855 4.002 2.045 2 8 [*+***-**] 1
72 1 23 ASN QB 1 24 ARG H 6.000 5.900 6.100 3.351 3.179 3.470 2.721 6 8 [****-+**] 1
73 1 24 ARG QG 1 25 THR H 6.000 5.900 6.100 3.498 2.696 4.131 3.204 2 8 [-+******] 1
74 1 24 ARG QB 1 25 THR H 6.000 5.900 6.100 2.082 1.967 2.232 3.933 7 8 [*****-+*] 1
75 1 29 THR MG 1 30 TRP H 6.000 5.900 6.100 4.169 3.988 4.287 1.912 8 8 [***-***+] 1
76 1 25 THR MG 1 26 LEU H 6.000 5.900 6.100 4.000 3.308 4.400 2.592 4 8 [**-+****] 1
77 1 26 LEU QD 1 27 GLU H 6.000 5.900 6.100 3.206 2.923 3.602 2.977 8 8 [***-***+] 1
78 1 27 GLU QG 1 28 SER H 6.000 5.900 6.100 2.146 2.003 2.268 3.897 1 8 [+-******] 1
79 1 27 GLU QB 1 28 SER H 6.000 5.900 6.100 3.342 3.284 3.440 2.616 3 8 [*-+*****] 1
80 1 27 GLU H 1 28 SER H 6.000 5.900 6.100 4.414 4.376 4.505 1.524 5 8 [***-+***] 1
81 1 26 LEU H 1 27 GLU H 6.000 5.900 6.100 3.104 2.711 3.328 3.189 4 8 [***+***-] 1
82 1 25 THR H 1 26 LEU H 6.000 5.900 6.100 2.212 2.058 2.634 3.842 4 8 [***+***-] 1
83 1 24 ARG H 1 25 THR H 6.000 5.900 6.100 2.983 2.812 3.455 3.088 4 8 [***+***-] 1
84 1 24 ARG H 1 26 LEU H 6.000 5.900 6.100 3.492 3.315 3.708 2.585 7 8 [******+-] 1
85 1 20 TYR H 1 29 THR H 6.000 5.900 6.100 3.436 3.268 3.653 2.632 3 8 [**+**-**] 1
86 1 34 GLN H 1 35 GLU H 6.000 5.900 6.100 2.627 2.153 3.172 3.747 2 8 [*+*-****] 1
87 1 35 GLU H 1 36 LEU H 6.000 5.900 6.100 2.396 2.135 2.756 3.765 3 8 [**+**-**] 1
88 1 36 LEU H 1 37 LYS H 6.000 5.900 6.100 3.924 2.308 4.292 3.592 6 8 [*-***+**] 1
89 1 16 GLY H 1 17 LYS H 6.000 5.900 6.100 2.272 2.045 2.503 3.855 5 8 [**-*+***] 1
90 1 9 THR H 1 21 TYR H 6.000 5.900 6.100 2.752 2.524 2.975 3.376 8 8 [***-***+] 1
91 1 31 GLU HA 1 32 LYS H 6.000 5.900 6.100 2.800 2.633 3.000 3.267 5 8 [****+-**] 1
92 1 31 GLU QG 1 32 LYS H 6.000 5.900 6.100 3.185 2.567 3.842 3.333 2 8 [*+****-*] 1
93 1 31 GLU QB 1 32 LYS H 6.000 5.900 6.100 1.856 1.785 1.885 4.115 4 8 [***+***-] 1
94 1 33 PRO QB 1 34 GLN H 6.000 5.900 6.100 2.546 2.066 3.041 3.834 7 8 [*****-+*] 1
95 1 33 PRO QB 1 35 GLU H 6.000 5.900 6.100 3.030 2.703 3.499 3.197 5 8 [****+*-*] 1
96 1 34 GLN QB 1 35 GLU H 6.000 5.900 6.100 2.521 1.946 3.016 3.954 4 8 [*-*+****] 1
97 1 32 LYS HA 1 33 PRO QD 6.000 5.900 6.100 1.795 1.691 1.902 4.209 7 8 [*****-+*] 1
98 1 35 GLU QG 1 36 LEU H 6.000 5.900 6.100 3.682 2.362 4.662 3.538 5 8 [****+-**] 1
99 1 35 GLU QB 1 36 LEU H 6.000 5.900 6.100 3.502 2.967 3.901 2.933 1 8 [+******-] 1
100 1 36 LEU QB 1 37 LYS H 6.000 5.900 6.100 3.922 3.805 4.013 2.095 8 8 [**-****+] 1
101 1 36 LEU HG 1 37 LYS H 6.000 5.900 6.100 4.191 3.749 4.749 2.151 2 8 [*+***-**] 1
102 1 13 THR HB 1 19 TYR QE 6.000 5.900 6.100 5.295 4.922 5.604 0.978 2 4 "[ +- .* *]" 1
103 1 19 TYR QE 1 21 TYR QB 6.000 5.900 6.100 3.382 3.142 3.599 2.758 2 8 [*+*****-] 1
104 1 11 TYR QB 1 19 TYR QE 6.000 5.900 6.100 2.522 2.243 3.105 3.657 5 8 [****+**-] 1
105 1 13 THR MG 1 19 TYR QE 6.000 5.900 6.100 2.514 2.244 2.750 3.656 8 8 [***-***+] 1
106 1 11 TYR QE 1 13 THR MG 6.000 5.900 6.100 5.985 5.869 6.014 0.031 2 0 "[ . ]" 1
107 1 11 TYR QE 1 21 TYR QB 6.000 5.900 6.100 3.082 2.869 3.289 3.031 2 8 [*+**-***] 1
108 1 9 THR HB 1 11 TYR QE 6.000 5.900 6.100 4.225 3.781 4.846 2.119 7 8 [-*****+*] 1
109 1 9 THR HB 1 11 TYR QD 6.000 5.900 6.100 4.534 4.342 4.802 1.558 6 8 [-****+**] 1
110 1 11 TYR QD 1 21 TYR QB 6.000 5.900 6.100 2.571 2.296 2.863 3.604 3 8 [**+*-***] 1
111 1 20 TYR QD 1 31 GLU HA 6.000 5.900 6.100 3.172 2.866 3.396 3.034 4 8 [*-*+****] 1
112 1 20 TYR QE 1 31 GLU HA 6.000 5.900 6.100 2.698 2.276 2.948 3.624 4 8 [*-*+****] 1
113 1 21 TYR QE 1 23 ASN HA 6.000 5.900 6.100 4.155 3.844 4.309 2.056 2 8 [*+*-****] 1
114 1 21 TYR QE 1 26 LEU HA 6.000 5.900 6.100 3.988 3.621 4.253 2.279 2 8 [*+**-***] 1
115 1 21 TYR QE 1 28 SER QB 6.000 5.900 6.100 4.500 4.039 4.672 1.861 2 8 [*+-*****] 1
116 1 19 TYR QD 1 28 SER QB 6.000 5.900 6.100 3.803 3.531 4.247 2.369 4 8 [-**+****] 1
117 1 19 TYR QE 1 28 SER QB 6.000 5.900 6.100 2.705 2.333 3.261 3.567 8 8 [*-*****+] 1
118 1 19 TYR QD 1 21 TYR QB 6.000 5.900 6.100 4.417 4.289 4.605 1.611 5 8 [-***+***] 1
119 1 13 THR MG 1 19 TYR QD 6.000 5.900 6.100 2.152 1.925 2.502 3.975 2 8 [*+**-***] 1
120 1 11 TYR QB 1 19 TYR QD 6.000 5.900 6.100 2.994 2.701 3.455 3.199 4 8 [**-+****] 1
121 1 9 THR MG 1 19 TYR QD 6.000 5.900 6.100 6.020 6.010 6.028 . 0 0 "[ . ]" 1
122 1 20 TYR QD 1 31 GLU QG 6.000 5.900 6.100 5.119 4.882 5.358 1.018 6 8 [**-**+**] 1
123 1 20 TYR QD 1 31 GLU QB 6.000 5.900 6.100 4.733 4.460 4.809 1.440 4 8 [***+*-**] 1
124 1 20 TYR QD 1 36 LEU QB 6.000 5.900 6.100 5.016 4.786 5.236 1.114 7 8 [******+-] 1
125 1 20 TYR QD 1 29 THR MG 6.000 5.900 6.100 4.261 3.409 4.596 2.491 6 8 [*****+*-] 1
126 1 18 THR MG 1 20 TYR QD 6.000 5.900 6.100 4.275 4.171 4.308 1.729 4 8 [**-+****] 1
127 1 20 TYR QD 1 36 LEU QD 6.000 5.900 6.100 2.702 2.480 2.960 3.420 6 8 [*-***+**] 1
128 1 20 TYR QE 1 36 LEU QB 6.000 5.900 6.100 4.874 4.697 5.091 1.203 6 8 [****-+**] 1
129 1 18 THR MG 1 20 TYR QE 6.000 5.900 6.100 3.614 3.610 3.623 2.290 7 8 [******+-] 1
130 1 20 TYR QE 1 36 LEU QD 6.000 5.900 6.100 2.220 1.948 2.449 3.952 7 8 [*-****+*] 1
131 1 20 TYR QE 1 31 GLU QB 6.000 5.900 6.100 3.929 3.330 4.139 2.570 4 8 [***+-***] 1
132 1 20 TYR QE 1 31 GLU QG 6.000 5.900 6.100 4.728 4.488 4.922 1.412 7 8 [*-****+*] 1
133 1 20 TYR QE 1 29 THR MG 6.000 5.900 6.100 5.811 5.141 6.044 0.759 6 2 "[ -+ ]" 1
134 1 21 TYR QE 1 26 LEU QB 6.000 5.900 6.100 4.838 4.251 5.237 1.649 4 8 [***+-***] 1
135 1 21 TYR QE 1 23 ASN QB 6.000 5.900 6.100 5.111 4.669 5.438 1.231 7 7 "[*- ***+*]" 1
136 1 20 TYR QE 1 32 LYS QG 6.000 5.900 6.100 3.640 2.874 4.564 3.026 3 8 [**+-****] 1
137 1 20 TYR QD 1 32 LYS QG 6.000 5.900 6.100 4.945 4.302 5.571 1.598 2 6 "[*+* .-**]" 1
138 1 19 TYR QE 1 21 TYR QD 6.000 5.900 6.100 2.642 2.464 2.848 3.436 4 8 [-**+****] 1
139 1 11 TYR QD 1 19 TYR QE 6.000 5.900 6.100 3.257 2.683 4.031 3.217 6 8 [*****+*-] 1
140 1 19 TYR QD 1 28 SER HA 6.000 5.900 6.100 3.895 3.741 4.119 2.159 3 8 [-*+*****] 1
141 1 8 TRP HZ3 1 28 SER HA 6.000 5.900 6.100 5.624 5.617 5.641 0.283 8 0 "[ . ]" 1
142 1 21 TYR QE 1 28 SER HA 6.000 5.900 6.100 4.754 4.626 4.814 1.274 2 8 [*+**-***] 1
143 1 21 TYR QD 1 28 SER HA 6.000 5.900 6.100 3.599 3.544 3.614 2.356 6 8 [*****+*-] 1
144 1 8 TRP HE3 1 20 TYR QD 6.000 5.900 6.100 4.321 4.313 4.325 1.587 7 8 [***-**+*] 1
145 1 8 TRP HE3 1 20 TYR HA 6.000 5.900 6.100 5.246 5.091 5.313 0.809 5 8 [*-**+***] 1
146 1 8 TRP HA 1 8 TRP HZ3 6.000 5.900 6.100 4.252 4.089 4.355 1.811 6 8 [*-***+**] 1
147 1 8 TRP HE3 1 20 TYR QB 6.000 5.900 6.100 3.110 2.991 3.168 2.909 8 8 [**-****+] 1
148 1 21 TYR QD 1 28 SER QB 6.000 5.900 6.100 4.116 3.990 4.314 1.910 5 8 [****+-**] 1
149 1 21 TYR QD 1 26 LEU HA 6.000 5.900 6.100 4.880 4.633 5.107 1.267 4 8 [***+-***] 1
150 1 9 THR HB 1 21 TYR QD 6.000 5.900 6.100 5.324 5.028 5.573 0.872 6 5 "[- * *+* ]" 1
151 1 21 TYR QD 1 23 ASN HA 6.000 5.900 6.100 4.005 3.991 4.015 1.909 6 8 [*-***+**] 1
152 1 21 TYR QD 1 23 ASN QB 6.000 5.900 6.100 4.263 3.554 4.840 2.346 7 8 [*-****+*] 1
153 1 9 THR MG 1 21 TYR QD 6.000 5.900 6.100 2.771 2.450 3.003 3.450 6 8 [*-***+**] 1
154 1 21 TYR QD 1 26 LEU QD 6.000 5.900 6.100 3.680 3.492 3.821 2.408 4 8 [*-*+****] 1
155 1 8 TRP HE3 1 29 THR MG 6.000 5.900 6.100 4.055 3.550 4.241 2.350 6 8 [**-**+**] 1
156 1 8 TRP HE3 1 36 LEU QD 6.000 5.900 6.100 4.245 4.167 4.277 1.733 4 8 [***+-***] 1
157 1 8 TRP HE3 1 22 ASN QB 6.000 5.900 6.100 3.427 3.310 3.568 2.590 8 8 [****-**+] 1
158 1 8 TRP HE3 1 33 PRO QG 6.000 5.900 6.100 3.701 3.278 4.289 2.622 4 8 [***+*-**] 1
159 1 6 SER HA 1 8 TRP HH2 6.000 5.900 6.100 4.987 4.812 5.157 1.088 2 8 [*+****-*] 1
160 1 6 SER HA 1 8 TRP HZ3 6.000 5.900 6.100 5.806 5.755 5.824 0.145 1 0 "[ . ]" 1
161 1 8 TRP HH2 1 24 ARG HA 6.000 5.900 6.100 5.963 5.687 6.016 0.213 8 0 "[ . ]" 1
162 1 8 TRP HZ3 1 24 ARG HA 6.000 5.900 6.100 6.053 6.044 6.094 . 0 0 "[ . ]" 1
163 1 8 TRP HZ3 1 20 TYR QB 6.000 5.900 6.100 4.465 4.374 4.533 1.526 5 8 [-***+***] 1
164 1 8 TRP HZ3 1 24 ARG QB 6.000 5.900 6.100 3.661 3.591 3.840 2.309 7 8 [******+-] 1
165 1 8 TRP HH2 1 27 GLU QB 6.000 5.900 6.100 4.533 4.480 4.588 1.420 7 8 [******+-] 1
166 1 8 TRP HH2 1 27 GLU QG 6.000 5.900 6.100 4.973 4.673 5.208 1.227 2 8 [*+-*****] 1
167 1 8 TRP HZ3 1 29 THR MG 6.000 5.900 6.100 3.263 3.100 3.314 2.800 6 8 [***-*+**] 1
168 1 8 TRP HH2 1 29 THR MG 6.000 5.900 6.100 3.998 3.949 4.028 1.951 3 8 [**+*-***] 1
169 1 8 TRP HZ3 1 22 ASN QB 6.000 5.900 6.100 1.461 1.342 1.570 4.558 4 8 [*-*+****] 1
170 1 8 TRP HH2 1 22 ASN QB 6.000 5.900 6.100 3.203 3.080 3.516 2.820 4 8 [*-*+****] 1
171 1 20 TYR QD 1 33 PRO QG 6.000 5.900 6.100 3.773 3.232 4.168 2.668 7 8 [******+-] 1
172 1 6 SER HA 1 8 TRP HZ2 6.000 5.900 6.100 3.216 3.034 3.398 2.866 1 8 [+*****-*] 1
173 1 8 TRP HZ2 1 36 LEU QB 6.000 5.900 6.100 4.654 3.907 5.207 1.993 2 8 [*+*****-] 1
174 1 8 TRP HZ2 1 29 THR MG 6.000 5.900 6.100 5.257 5.104 5.374 0.796 6 8 [*-***+**] 1
175 1 8 TRP HZ2 1 33 PRO QG 6.000 5.900 6.100 4.018 3.551 4.686 2.349 5 8 [****+-**] 1
176 1 6 SER HA 1 8 TRP HE1 6.000 5.900 6.100 2.149 1.931 2.397 3.969 7 8 [*-****+*] 1
177 1 8 TRP HE1 1 35 GLU QG 6.000 5.900 6.100 4.073 2.179 5.720 3.721 8 7 "[*** **-+]" 1
178 1 8 TRP HE1 1 35 GLU QB 6.000 5.900 6.100 3.949 3.204 4.700 2.696 6 8 [****-+**] 1
179 1 8 TRP HE1 1 33 PRO QB 6.000 5.900 6.100 3.491 3.345 3.823 2.555 3 8 [**+**-**] 1
180 1 8 TRP HD1 1 33 PRO QB 6.000 5.900 6.100 4.593 4.382 4.744 1.518 3 8 [**+**-**] 1
181 1 8 TRP HD1 1 33 PRO QG 6.000 5.900 6.100 4.015 3.560 4.406 2.340 3 8 [**+**-**] 1
182 1 11 TYR H 1 19 TYR H 6.000 5.900 6.100 3.455 3.294 3.699 2.606 5 8 [**-*+***] 1
183 1 14 ALA H 1 15 ASP H 6.000 5.900 6.100 2.621 2.488 2.755 3.412 2 8 [-+******] 1
184 1 6 SER H 1 7 GLU H 6.000 5.900 6.100 4.159 4.080 4.238 1.820 1 8 [+**-****] 1
185 1 7 GLU H 1 8 TRP H 6.000 5.900 6.100 3.014 2.881 3.088 3.019 3 8 [**+-****] 1
186 1 20 TYR H 1 30 TRP HA 6.000 5.900 6.100 3.582 3.385 3.699 2.515 5 8 [****+**-] 1
187 1 30 TRP HA 1 31 GLU H 6.000 5.900 6.100 3.582 3.562 3.630 2.338 2 8 [*+*-****] 1
188 1 29 THR HA 1 31 GLU H 6.000 5.900 6.100 4.703 4.234 5.129 1.666 2 8 [*+***-**] 1
189 1 13 THR HA 1 15 ASP H 6.000 5.900 6.100 4.149 3.978 4.369 1.922 6 8 [****-+**] 1
190 1 29 THR HB 1 31 GLU H 6.000 5.900 6.100 4.387 3.566 6.005 2.334 2 6 "[*+*-. **]" 1
191 1 1 GLY QA 1 2 ALA H 6.000 5.900 6.100 2.286 2.120 2.686 3.780 6 8 [****-+**] 1
192 1 30 TRP H 1 31 GLU H 6.000 5.900 6.100 2.883 2.658 3.103 3.242 2 8 [*+***-**] 1
193 1 3 THR HA 1 4 ALA H 6.000 5.900 6.100 2.435 2.138 3.005 3.762 8 8 [**-****+] 1
194 1 3 THR HB 1 4 ALA H 6.000 5.900 6.100 3.568 1.983 4.378 3.917 6 8 [**-**+**] 1
195 1 3 THR MG 1 4 ALA H 6.000 5.900 6.100 3.692 2.937 4.369 2.963 7 8 [**-***+*] 1
196 1 19 TYR QB 1 30 TRP HE3 6.000 5.900 6.100 3.153 2.987 3.337 2.913 1 8 [+******-] 1
197 1 17 LYS QB 1 30 TRP HE3 6.000 5.900 6.100 3.337 2.812 3.884 3.088 8 8 [***-***+] 1
198 1 13 THR MG 1 30 TRP HE3 6.000 5.900 6.100 5.225 4.828 5.598 1.072 4 6 "[*- +*** ]" 1
199 1 17 LYS QB 1 19 TYR QD 6.000 5.900 6.100 4.171 3.711 4.986 2.189 3 8 [**+-****] 1
200 1 17 LYS QB 1 30 TRP HH2 6.000 5.900 6.100 4.625 4.314 4.947 1.586 5 8 [*-**+***] 1
201 1 17 LYS QB 1 30 TRP HZ3 6.000 5.900 6.100 2.722 2.424 3.093 3.476 7 8 [*-****+*] 1
202 1 17 LYS QG 1 30 TRP HH2 6.000 5.900 6.100 4.134 3.849 4.580 2.051 8 8 [-******+] 1
203 1 17 LYS QG 1 30 TRP HZ3 6.000 5.900 6.100 2.235 1.891 2.505 4.009 8 8 [****-**+] 1
204 1 19 TYR QB 1 30 TRP HZ3 6.000 5.900 6.100 4.208 3.961 4.480 1.939 1 8 [+******-] 1
205 1 12 LYS HA 1 19 TYR QD 6.000 5.900 6.100 4.154 3.807 4.466 2.093 5 8 [****+**-] 1
206 1 12 LYS HA 1 19 TYR QE 6.000 5.900 6.100 5.564 5.092 5.894 0.808 5 2 "[ +- ]" 1
207 1 8 TRP QB 1 36 LEU QD 6.000 5.900 6.100 2.156 2.000 2.330 3.900 3 8 [*-+*****] 1
208 1 29 THR MG 1 33 PRO QG 6.000 5.900 6.100 2.662 2.433 3.271 3.467 8 8 [**-****+] 1
209 1 5 VAL QG 1 36 LEU QD 3.000 . 4.000 5.660 5.148 6.196 2.196 8 8 [***-***+] 1
210 1 30 TRP HD1 2 5 ILE MG 2.000 . 3.000 2.364 2.320 2.438 . 0 0 "[ . ]" 1
211 1 30 TRP HD1 2 5 ILE HG12 3.000 . 4.000 4.055 4.033 4.092 0.092 3 0 "[ . ]" 1
212 1 30 TRP HD1 2 5 ILE HB 3.000 . 4.000 4.006 3.999 4.010 0.010 7 0 "[ . ]" 1
213 1 30 TRP HH2 2 5 ILE HB 3.000 . 4.000 4.036 4.023 4.049 0.049 3 0 "[ . ]" 1
214 1 30 TRP HZ2 2 5 ILE MD 3.000 . 4.000 3.189 2.793 3.422 . 0 0 "[ . ]" 1
215 1 30 TRP HH2 2 5 ILE MD 3.000 . 4.000 2.941 2.586 3.138 . 0 0 "[ . ]" 1
216 1 19 TYR QD 2 5 ILE MD 4.000 3.000 5.000 2.699 2.680 2.734 0.320 2 0 "[ . ]" 1
217 1 19 TYR QE 2 5 ILE MD 2.000 . 3.000 2.869 2.830 2.895 . 0 0 "[ . ]" 1
218 1 19 TYR QD 2 5 ILE HG12 4.000 3.000 5.000 3.309 3.224 3.458 . 0 0 "[ . ]" 1
219 1 19 TYR QE 2 5 ILE HG13 2.000 . 3.000 2.939 2.895 2.959 . 0 0 "[ . ]" 1
220 1 11 TYR QE 2 3 PRO HD3 3.000 . 4.000 2.223 1.991 2.659 0.009 1 0 "[ . ]" 1
221 1 11 TYR QE 2 3 PRO HD2 3.000 . 4.000 2.987 2.418 3.506 . 0 0 "[ . ]" 1
222 1 11 TYR QE 2 3 PRO QG 3.000 . 4.000 3.160 2.718 3.398 . 0 0 "[ . ]" 1
223 1 11 TYR QD 2 3 PRO HD3 3.000 . 4.000 2.915 2.608 3.272 . 0 0 "[ . ]" 1
224 1 11 TYR QD 2 3 PRO HD2 3.000 . 4.000 2.258 2.060 2.495 . 0 0 "[ . ]" 1
225 1 11 TYR QD 2 3 PRO QG 3.000 . 4.000 3.710 3.414 3.815 . 0 0 "[ . ]" 1
226 1 21 TYR QE 2 3 PRO QG 3.000 . 4.000 2.671 2.063 3.299 . 0 0 "[ . ]" 1
227 1 21 TYR QD 2 3 PRO QG 3.000 . 4.000 3.269 2.734 3.501 . 0 0 "[ . ]" 1
228 1 21 TYR QD 2 3 PRO QB 3.000 . 4.000 3.874 3.852 3.886 . 0 0 "[ . ]" 1
229 1 21 TYR QE 2 3 PRO QB 3.000 . 4.000 3.133 2.880 3.381 . 0 0 "[ . ]" 1
230 1 28 SER QB 2 6 PRO QD 2.000 . 3.000 1.720 1.680 1.800 . 0 0 "[ . ]" 1
231 1 28 SER QB 2 6 PRO HG3 3.000 . 4.000 2.820 2.485 3.310 . 0 0 "[ . ]" 1
232 1 28 SER QB 2 6 PRO HG2 3.000 . 4.000 3.123 2.862 3.435 . 0 0 "[ . ]" 1
233 1 30 TRP HD1 2 7 PRO HA 3.000 . 4.000 3.995 3.811 4.033 0.033 2 0 "[ . ]" 1
234 1 30 TRP HH2 2 8 PRO QD 2.000 . 4.000 7.410 6.821 7.944 3.944 5 8 [****+**-] 1
235 1 30 TRP HD1 2 6 PRO QD 3.000 . 5.000 5.147 4.795 5.432 0.432 1 0 "[ . ]" 1
236 1 30 TRP HZ2 2 8 PRO QG 2.000 . 4.000 7.007 6.542 7.626 3.626 2 8 [*+***-**] 1
237 1 30 TRP HZ2 2 8 PRO QD 2.000 . 4.000 5.515 5.064 5.995 1.995 5 8 [****+**-] 1
238 1 13 THR MG 2 2 PRO HG2 3.000 . 5.000 3.729 3.301 4.499 . 0 0 "[ . ]" 1
239 1 11 TYR QD 2 2 PRO QG 3.000 . 5.000 4.718 4.126 5.215 0.215 5 0 "[ . ]" 1
240 1 11 TYR QE 2 2 PRO QD 3.000 . 5.000 5.937 5.161 6.622 1.622 5 6 "[ * *+*-*]" 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 21
_Distance_constraint_stats_list.Viol_count 28
_Distance_constraint_stats_list.Viol_total 2.159
_Distance_constraint_stats_list.Viol_max 0.024
_Distance_constraint_stats_list.Viol_rms 0.0043
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0016
_Distance_constraint_stats_list.Viol_average_violations_only 0.0096
_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 9 THR 0.000 0.000 . 0 "[ . ]"
1 10 GLU 0.022 0.014 1 0 "[ . ]"
1 11 TYR 0.000 0.000 . 0 "[ . ]"
1 13 THR 0.000 0.000 . 0 "[ . ]"
1 17 LYS 0.000 0.000 . 0 "[ . ]"
1 19 TYR 0.101 0.024 2 0 "[ . ]"
1 20 TYR 0.136 0.019 6 0 "[ . ]"
1 21 TYR 0.000 0.000 . 0 "[ . ]"
1 22 ASN 0.000 0.000 . 0 "[ . ]"
1 23 ASN 0.033 0.010 2 0 "[ . ]"
1 26 LEU 0.033 0.010 2 0 "[ . ]"
1 27 GLU 0.000 0.000 . 0 "[ . ]"
1 29 THR 0.114 0.019 6 0 "[ . ]"
1 30 TRP 0.101 0.024 2 0 "[ . ]"
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 GLU HA 1 20 TYR HA 2.200 . 3.200 3.186 3.150 3.214 0.014 1 0 "[ . ]" 2
2 1 23 ASN HA 1 26 LEU HA 2.200 . 3.200 3.179 3.076 3.210 0.010 2 0 "[ . ]" 2
3 1 19 TYR HA 1 30 TRP HA 2.200 . 3.200 3.213 3.205 3.224 0.024 2 0 "[ . ]" 2
4 1 9 THR H 1 21 TYR O 1.800 . 2.800 2.596 2.213 2.800 . 0 0 "[ . ]" 2
5 1 9 THR N 1 21 TYR O 2.800 . 3.800 3.550 3.191 3.762 . 0 0 "[ . ]" 2
6 1 9 THR O 1 21 TYR H 1.800 . 2.800 2.474 2.194 2.594 . 0 0 "[ . ]" 2
7 1 9 THR O 1 21 TYR N 2.800 . 3.800 3.377 3.110 3.494 . 0 0 "[ . ]" 2
8 1 11 TYR H 1 19 TYR O 1.800 . 2.800 1.895 1.802 2.004 . 0 0 "[ . ]" 2
9 1 11 TYR N 1 19 TYR O 2.800 . 3.800 2.831 2.706 2.952 . 0 0 "[ . ]" 2
10 1 11 TYR O 1 19 TYR H 1.800 . 2.800 2.038 1.771 2.566 . 0 0 "[ . ]" 2
11 1 11 TYR O 1 19 TYR N 2.800 . 3.800 2.982 2.726 3.498 . 0 0 "[ . ]" 2
12 1 13 THR H 1 17 LYS O 1.800 . 2.800 2.197 1.953 2.389 . 0 0 "[ . ]" 2
13 1 13 THR N 1 17 LYS O 2.800 . 3.800 3.115 2.922 3.320 . 0 0 "[ . ]" 2
14 1 22 ASN O 1 27 GLU H 1.800 . 2.800 1.969 1.789 2.143 . 0 0 "[ . ]" 2
15 1 22 ASN O 1 27 GLU N 2.800 . 3.800 2.896 2.726 3.033 . 0 0 "[ . ]" 2
16 1 22 ASN H 1 27 GLU O 1.800 . 2.800 2.008 1.696 2.243 . 0 0 "[ . ]" 2
17 1 22 ASN N 1 27 GLU O 2.800 . 3.800 2.657 2.615 2.719 . 0 0 "[ . ]" 2
18 1 20 TYR O 1 29 THR H 2.800 . 3.800 1.889 1.868 1.904 . 0 0 "[ . ]" 2
19 1 20 TYR O 1 29 THR N 1.800 . 2.800 2.808 2.796 2.819 0.019 6 0 "[ . ]" 2
20 1 20 TYR H 1 29 THR O 2.800 . 3.800 1.796 1.782 1.812 0.018 8 0 "[ . ]" 2
21 1 20 TYR N 1 29 THR O 2.800 . 3.800 2.701 2.675 2.719 . 0 0 "[ . ]" 2
stop_
save_
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