NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
632127 |
5zcn   |
36167 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5zcn
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 144
_Distance_constraint_stats_list.Viol_count 83
_Distance_constraint_stats_list.Viol_total 35.235
_Distance_constraint_stats_list.Viol_max 0.087
_Distance_constraint_stats_list.Viol_rms 0.0069
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0283
_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 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 2 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 3 MET 0.000 0.000 . 0 "[ . 1 .]"
1 4 GLY 0.015 0.015 4 0 "[ . 1 .]"
1 5 GLU 0.612 0.069 9 0 "[ . 1 .]"
1 6 GLU 0.174 0.032 15 0 "[ . 1 .]"
1 7 PHE 0.457 0.064 14 0 "[ . 1 .]"
1 8 ILE 0.402 0.087 5 0 "[ . 1 .]"
1 9 GLU 0.195 0.022 12 0 "[ . 1 .]"
1 10 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 11 LEU 0.094 0.021 8 0 "[ . 1 .]"
1 12 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 13 ARG 0.447 0.059 15 0 "[ . 1 .]"
1 14 ASP 0.493 0.064 14 0 "[ . 1 .]"
1 15 SER 1.126 0.069 9 0 "[ . 1 .]"
1 16 LEU 0.199 0.032 15 0 "[ . 1 .]"
1 17 TYR 0.044 0.035 15 0 "[ . 1 .]"
1 18 PRO 0.035 0.035 15 0 "[ . 1 .]"
1 19 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 20 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 21 GLY 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 ASP HA 1 2 GLY H 2.000 . 5.000 3.476 2.936 3.573 . 0 0 "[ . 1 .]" 1
2 1 2 GLY H 1 9 GLU QG 2.000 . 6.000 4.287 3.353 5.010 . 0 0 "[ . 1 .]" 1
3 1 2 GLY H 1 15 SER HA 2.000 . 5.000 3.747 2.702 4.813 . 0 0 "[ . 1 .]" 1
4 1 2 GLY QA 1 3 MET H 2.000 . 6.000 2.441 2.141 2.803 . 0 0 "[ . 1 .]" 1
5 1 2 GLY QA 1 13 ARG QB 2.000 . 7.000 3.670 1.968 4.967 . 0 0 "[ . 1 .]" 1
6 1 2 GLY QA 1 13 ARG QD 2.000 . 7.000 3.763 1.930 5.439 . 0 0 "[ . 1 .]" 1
7 1 2 GLY QA 1 13 ARG QG 2.000 . 7.000 3.190 1.848 5.522 . 0 0 "[ . 1 .]" 1
8 1 3 MET H 1 3 MET QB 2.000 . 6.000 2.684 2.135 3.341 . 0 0 "[ . 1 .]" 1
9 1 3 MET H 1 3 MET QG 2.000 . 6.000 3.455 1.950 4.337 . 0 0 "[ . 1 .]" 1
10 1 3 MET H 1 4 GLY H 2.000 . 5.000 3.663 1.982 4.620 . 0 0 "[ . 1 .]" 1
11 1 3 MET HA 1 4 GLY H 2.000 . 5.000 2.511 2.148 3.575 . 0 0 "[ . 1 .]" 1
12 1 3 MET HA 1 16 LEU QD 2.000 . 7.400 4.471 3.578 4.983 . 0 0 "[ . 1 .]" 1
13 1 3 MET QG 1 16 LEU QD 2.000 . 8.400 3.805 2.032 4.936 . 0 0 "[ . 1 .]" 1
14 1 4 GLY H 1 16 LEU QD 2.000 . 7.400 3.588 2.629 4.460 . 0 0 "[ . 1 .]" 1
15 1 4 GLY H 1 16 LEU HG 2.000 . 5.000 4.336 3.418 4.982 . 0 0 "[ . 1 .]" 1
16 1 4 GLY QA 1 5 GLU H 2.000 . 6.000 2.254 2.176 2.285 . 0 0 "[ . 1 .]" 1
17 1 4 GLY QA 1 5 GLU HA 2.000 . 6.000 3.955 3.934 3.983 . 0 0 "[ . 1 .]" 1
18 1 4 GLY QA 1 6 GLU H 2.000 . 6.000 3.701 3.417 3.974 . 0 0 "[ . 1 .]" 1
19 1 4 GLY QA 1 15 SER H 2.000 . 6.000 5.067 4.825 5.137 . 0 0 "[ . 1 .]" 1
20 1 4 GLY QA 1 16 LEU HA 2.000 . 6.000 2.855 2.131 3.948 . 0 0 "[ . 1 .]" 1
21 1 4 GLY QA 1 16 LEU QD 2.000 . 8.400 2.108 1.785 2.667 0.015 4 0 "[ . 1 .]" 1
22 1 4 GLY QA 1 16 LEU HG 2.000 . 5.000 1.951 1.815 2.234 . 0 0 "[ . 1 .]" 1
23 1 5 GLU H 1 5 GLU QB 2.000 . 6.000 3.104 2.723 3.377 . 0 0 "[ . 1 .]" 1
24 1 5 GLU H 1 5 GLU QG 2.000 . 6.000 3.223 2.446 4.452 . 0 0 "[ . 1 .]" 1
25 1 5 GLU H 1 6 GLU H 2.000 . 5.000 2.381 1.957 2.804 . 0 0 "[ . 1 .]" 1
26 1 5 GLU H 1 16 LEU HA 2.000 . 5.000 2.777 2.241 4.080 . 0 0 "[ . 1 .]" 1
27 1 5 GLU H 1 16 LEU HG 2.000 . 5.000 2.992 1.981 3.947 . 0 0 "[ . 1 .]" 1
28 1 5 GLU HA 1 6 GLU H 2.000 . 3.500 2.715 2.528 2.919 . 0 0 "[ . 1 .]" 1
29 1 5 GLU HA 1 6 GLU HA 2.000 . 5.000 4.486 4.386 4.610 . 0 0 "[ . 1 .]" 1
30 1 5 GLU HA 1 6 GLU QB 2.000 . 6.000 4.787 4.609 5.040 . 0 0 "[ . 1 .]" 1
31 1 5 GLU HA 1 7 PHE H 2.000 . 5.000 4.604 4.264 4.998 . 0 0 "[ . 1 .]" 1
32 1 5 GLU HA 1 13 ARG QG 2.000 . 6.000 4.917 3.889 5.410 . 0 0 "[ . 1 .]" 1
33 1 5 GLU HA 1 14 ASP H 2.000 . 6.000 4.281 3.592 4.849 . 0 0 "[ . 1 .]" 1
34 1 5 GLU HA 1 14 ASP HA 2.000 . 5.000 4.238 4.041 4.463 . 0 0 "[ . 1 .]" 1
35 1 5 GLU HA 1 14 ASP QB 2.000 . 6.000 1.929 1.771 2.092 0.029 2 0 "[ . 1 .]" 1
36 1 5 GLU HA 1 15 SER H 2.000 . 5.000 5.036 4.966 5.069 0.069 9 0 "[ . 1 .]" 1
37 1 5 GLU QB 1 6 GLU H 2.000 . 6.000 3.982 3.907 4.046 . 0 0 "[ . 1 .]" 1
38 1 6 GLU H 1 6 GLU QB 2.000 . 4.500 2.440 2.268 2.866 . 0 0 "[ . 1 .]" 1
39 1 6 GLU H 1 6 GLU QG 2.000 . 6.000 3.614 2.496 4.201 . 0 0 "[ . 1 .]" 1
40 1 6 GLU H 1 7 PHE H 2.000 . 3.500 2.379 2.017 2.764 . 0 0 "[ . 1 .]" 1
41 1 6 GLU H 1 15 SER H 2.000 . 5.000 3.877 3.394 4.305 . 0 0 "[ . 1 .]" 1
42 1 6 GLU H 1 16 LEU HA 2.000 . 3.500 3.352 3.104 3.512 0.012 1 0 "[ . 1 .]" 1
43 1 6 GLU H 1 16 LEU HG 2.000 . 5.000 4.738 4.105 5.032 0.032 15 0 "[ . 1 .]" 1
44 1 6 GLU HA 1 7 PHE H 2.000 . 5.000 3.570 3.553 3.583 . 0 0 "[ . 1 .]" 1
45 1 6 GLU HA 1 7 PHE HA 2.000 . 5.000 4.682 4.627 4.762 . 0 0 "[ . 1 .]" 1
46 1 6 GLU HA 1 7 PHE QD 2.000 . 7.400 4.195 3.519 4.891 . 0 0 "[ . 1 .]" 1
47 1 6 GLU QB 1 7 PHE H 2.000 . 6.000 2.223 1.951 2.506 . 0 0 "[ . 1 .]" 1
48 1 6 GLU QB 1 7 PHE QD 2.000 . 8.400 2.651 1.920 3.566 . 0 0 "[ . 1 .]" 1
49 1 6 GLU QB 1 7 PHE QE 2.000 . 8.400 3.264 2.907 3.938 . 0 0 "[ . 1 .]" 1
50 1 6 GLU QB 1 7 PHE HZ 2.000 . 6.000 4.548 3.964 5.251 . 0 0 "[ . 1 .]" 1
51 1 6 GLU QB 1 16 LEU HA 2.000 . 6.000 2.650 1.945 3.350 . 0 0 "[ . 1 .]" 1
52 1 6 GLU QG 1 7 PHE QD 2.000 . 6.000 3.372 1.932 4.864 . 0 0 "[ . 1 .]" 1
53 1 6 GLU QG 1 7 PHE QE 2.000 . 7.400 3.507 2.502 4.660 . 0 0 "[ . 1 .]" 1
54 1 7 PHE H 1 7 PHE QB 2.000 . 6.000 3.336 3.253 3.419 . 0 0 "[ . 1 .]" 1
55 1 7 PHE H 1 7 PHE QD 2.000 . 7.400 3.021 2.004 3.528 . 0 0 "[ . 1 .]" 1
56 1 7 PHE H 1 8 ILE H 2.000 . 5.000 4.287 4.139 4.381 . 0 0 "[ . 1 .]" 1
57 1 7 PHE H 1 15 SER H 2.000 . 4.000 2.905 2.171 3.393 . 0 0 "[ . 1 .]" 1
58 1 7 PHE H 1 15 SER QB 2.000 . 6.000 3.484 2.995 4.046 . 0 0 "[ . 1 .]" 1
59 1 7 PHE HA 1 8 ILE H 2.000 . 3.500 2.314 2.149 2.567 . 0 0 "[ . 1 .]" 1
60 1 7 PHE HA 1 8 ILE QG 2.000 . 6.000 4.029 3.605 5.174 . 0 0 "[ . 1 .]" 1
61 1 7 PHE HA 1 14 ASP H 2.000 . 5.000 5.030 4.995 5.064 0.064 14 0 "[ . 1 .]" 1
62 1 7 PHE HA 1 14 ASP HA 2.000 . 5.000 2.675 2.597 2.745 . 0 0 "[ . 1 .]" 1
63 1 7 PHE HA 1 15 SER QB 2.000 . 6.000 5.247 5.003 5.434 . 0 0 "[ . 1 .]" 1
64 1 7 PHE QB 1 8 ILE H 2.000 . 4.500 2.586 2.076 2.965 . 0 0 "[ . 1 .]" 1
65 1 7 PHE QD 1 8 ILE H 2.000 . 7.400 3.839 3.197 4.335 . 0 0 "[ . 1 .]" 1
66 1 7 PHE QD 1 8 ILE HA 2.000 . 7.400 4.759 4.212 5.328 . 0 0 "[ . 1 .]" 1
67 1 7 PHE QD 1 15 SER QB 2.000 . 6.000 3.738 3.054 4.349 . 0 0 "[ . 1 .]" 1
68 1 7 PHE QE 1 8 ILE HA 2.000 . 8.400 6.510 6.146 6.817 . 0 0 "[ . 1 .]" 1
69 1 7 PHE QE 1 15 SER QB 2.000 . 6.000 3.866 3.345 4.480 . 0 0 "[ . 1 .]" 1
70 1 8 ILE H 1 8 ILE HB 2.000 . 3.500 3.023 2.456 3.587 0.087 5 0 "[ . 1 .]" 1
71 1 8 ILE H 1 8 ILE MD 2.000 . 6.500 2.849 1.838 3.738 . 0 0 "[ . 1 .]" 1
72 1 8 ILE H 1 8 ILE QG 2.000 . 6.000 2.205 1.849 3.295 . 0 0 "[ . 1 .]" 1
73 1 8 ILE H 1 8 ILE MG 2.000 . 6.500 3.212 1.959 3.766 . 0 0 "[ . 1 .]" 1
74 1 8 ILE HA 1 14 ASP H 2.000 . 5.000 4.221 3.814 4.677 . 0 0 "[ . 1 .]" 1
75 1 8 ILE HA 1 14 ASP HA 2.000 . 5.000 3.089 2.619 3.663 . 0 0 "[ . 1 .]" 1
76 1 8 ILE HA 1 15 SER H 2.000 . 5.000 3.022 2.096 3.795 . 0 0 "[ . 1 .]" 1
77 1 8 ILE MD 1 14 ASP HA 2.000 . 7.500 4.770 2.583 6.069 . 0 0 "[ . 1 .]" 1
78 1 8 ILE MG 1 14 ASP H 2.000 . 7.500 4.837 3.499 5.764 . 0 0 "[ . 1 .]" 1
79 1 8 ILE MG 1 15 SER H 2.000 . 6.500 4.608 3.580 5.302 . 0 0 "[ . 1 .]" 1
80 1 9 GLU H 1 9 GLU QB 2.000 . 6.000 2.298 2.059 2.783 . 0 0 "[ . 1 .]" 1
81 1 9 GLU H 1 9 GLU QG 2.000 . 6.000 3.567 2.067 4.050 . 0 0 "[ . 1 .]" 1
82 1 9 GLU H 1 14 ASP HA 2.000 . 5.000 4.479 4.212 4.735 . 0 0 "[ . 1 .]" 1
83 1 9 GLU H 1 15 SER HA 2.000 . 5.000 4.889 4.271 5.022 0.022 12 0 "[ . 1 .]" 1
84 1 9 GLU H 1 15 SER QB 2.000 . 6.000 3.079 2.249 4.250 . 0 0 "[ . 1 .]" 1
85 1 9 GLU HA 1 10 GLY H 2.000 . 5.000 3.241 2.510 3.557 . 0 0 "[ . 1 .]" 1
86 1 9 GLU HA 1 11 LEU H 2.000 . 5.000 4.827 4.300 5.021 0.021 8 0 "[ . 1 .]" 1
87 1 9 GLU HA 1 15 SER QB 2.000 . 6.000 2.905 2.227 3.686 . 0 0 "[ . 1 .]" 1
88 1 9 GLU QB 1 10 GLY H 2.000 . 6.000 3.115 1.889 4.054 . 0 0 "[ . 1 .]" 1
89 1 9 GLU QB 1 12 VAL H 2.000 . 6.000 4.558 3.416 5.404 . 0 0 "[ . 1 .]" 1
90 1 9 GLU QB 1 14 ASP HA 2.000 . 7.000 5.375 4.834 5.941 . 0 0 "[ . 1 .]" 1
91 1 9 GLU QB 1 15 SER H 2.000 . 6.000 3.540 2.966 4.039 . 0 0 "[ . 1 .]" 1
92 1 9 GLU QG 1 15 SER H 2.000 . 6.000 4.681 4.063 5.389 . 0 0 "[ . 1 .]" 1
93 1 9 GLU QG 1 15 SER QB 2.000 . 7.000 2.756 1.938 3.734 . 0 0 "[ . 1 .]" 1
94 1 10 GLY QA 1 11 LEU H 2.000 . 3.900 2.800 2.440 2.921 . 0 0 "[ . 1 .]" 1
95 1 10 GLY QA 1 11 LEU QD 2.000 . 8.400 3.368 2.743 4.105 . 0 0 "[ . 1 .]" 1
96 1 11 LEU H 1 11 LEU QB 2.000 . 3.900 2.983 2.334 3.480 . 0 0 "[ . 1 .]" 1
97 1 11 LEU H 1 11 LEU QD 2.000 . 7.400 3.006 1.972 3.759 . 0 0 "[ . 1 .]" 1
98 1 11 LEU H 1 11 LEU HG 2.000 . 3.500 2.707 1.977 3.503 0.003 13 0 "[ . 1 .]" 1
99 1 11 LEU H 1 12 VAL H 2.000 . 3.500 2.546 1.949 2.922 . 0 0 "[ . 1 .]" 1
100 1 11 LEU HA 1 12 VAL H 2.000 . 5.000 3.399 2.600 3.577 . 0 0 "[ . 1 .]" 1
101 1 11 LEU QB 1 12 VAL H 2.000 . 6.000 2.538 1.872 4.043 . 0 0 "[ . 1 .]" 1
102 1 12 VAL H 1 12 VAL QG 2.000 . 5.900 2.554 2.048 2.993 . 0 0 "[ . 1 .]" 1
103 1 12 VAL H 1 13 ARG H 2.000 . 5.000 3.493 1.976 4.459 . 0 0 "[ . 1 .]" 1
104 1 12 VAL HA 1 13 ARG H 2.000 . 5.000 2.637 2.293 3.543 . 0 0 "[ . 1 .]" 1
105 1 12 VAL QG 1 14 ASP H 2.000 . 7.400 4.887 4.371 5.462 . 0 0 "[ . 1 .]" 1
106 1 13 ARG H 1 13 ARG QB 2.000 . 6.000 2.889 2.062 3.304 . 0 0 "[ . 1 .]" 1
107 1 13 ARG H 1 13 ARG QG 2.000 . 6.000 3.892 2.385 4.507 . 0 0 "[ . 1 .]" 1
108 1 13 ARG H 1 14 ASP H 2.000 . 5.000 4.027 3.309 4.648 . 0 0 "[ . 1 .]" 1
109 1 13 ARG HA 1 14 ASP H 2.000 . 5.000 2.279 2.121 2.774 . 0 0 "[ . 1 .]" 1
110 1 13 ARG HA 1 14 ASP HA 2.000 . 5.000 4.357 4.288 4.478 . 0 0 "[ . 1 .]" 1
111 1 13 ARG HA 1 15 SER H 2.000 . 5.000 5.025 4.928 5.059 0.059 15 0 "[ . 1 .]" 1
112 1 13 ARG QB 1 14 ASP H 2.000 . 6.000 3.354 1.946 3.983 . 0 0 "[ . 1 .]" 1
113 1 13 ARG QG 1 14 ASP H 2.000 . 6.000 2.934 2.446 3.495 . 0 0 "[ . 1 .]" 1
114 1 14 ASP H 1 14 ASP QB 2.000 . 4.500 2.488 2.267 2.706 . 0 0 "[ . 1 .]" 1
115 1 14 ASP H 1 15 SER H 2.000 . 5.000 4.099 4.024 4.181 . 0 0 "[ . 1 .]" 1
116 1 14 ASP HA 1 15 SER H 2.000 . 3.500 2.262 2.197 2.332 . 0 0 "[ . 1 .]" 1
117 1 14 ASP QB 1 15 SER H 2.000 . 6.000 3.769 3.683 3.839 . 0 0 "[ . 1 .]" 1
118 1 15 SER H 1 15 SER QB 2.000 . 6.000 2.183 2.054 2.743 . 0 0 "[ . 1 .]" 1
119 1 16 LEU HA 1 16 LEU QB 2.000 . 6.000 2.442 2.144 2.540 . 0 0 "[ . 1 .]" 1
120 1 16 LEU QB 1 17 TYR H 2.000 . 6.000 2.491 1.919 3.867 . 0 0 "[ . 1 .]" 1
121 1 16 LEU QB 1 17 TYR QD 2.000 . 8.400 3.747 2.485 4.962 . 0 0 "[ . 1 .]" 1
122 1 16 LEU QB 1 17 TYR QE 2.000 . 8.400 4.128 2.865 5.622 . 0 0 "[ . 1 .]" 1
123 1 16 LEU QD 1 17 TYR H 2.000 . 7.400 2.780 1.856 4.124 . 0 0 "[ . 1 .]" 1
124 1 16 LEU QD 1 17 TYR QD 2.000 . 9.800 2.915 2.383 3.949 . 0 0 "[ . 1 .]" 1
125 1 16 LEU QD 1 17 TYR QE 2.000 . 9.800 2.634 1.983 3.194 . 0 0 "[ . 1 .]" 1
126 1 16 LEU QD 1 17 TYR HH 2.000 . 7.400 3.209 1.948 4.550 . 0 0 "[ . 1 .]" 1
127 1 16 LEU HG 1 17 TYR H 2.000 . 5.000 3.933 2.169 5.009 0.009 8 0 "[ . 1 .]" 1
128 1 16 LEU HG 1 17 TYR QD 2.000 . 5.900 4.939 3.488 5.512 . 0 0 "[ . 1 .]" 1
129 1 16 LEU HG 1 17 TYR QE 2.000 . 5.900 4.811 3.789 5.592 . 0 0 "[ . 1 .]" 1
130 1 17 TYR H 1 17 TYR QB 2.000 . 6.000 3.016 2.421 3.481 . 0 0 "[ . 1 .]" 1
131 1 17 TYR H 1 18 PRO QD 2.000 . 6.000 3.780 2.039 4.400 . 0 0 "[ . 1 .]" 1
132 1 17 TYR HA 1 18 PRO QD 2.000 . 6.000 2.062 1.887 2.378 . 0 0 "[ . 1 .]" 1
133 1 17 TYR QB 1 18 PRO QD 2.000 . 7.000 2.812 1.765 3.820 0.035 15 0 "[ . 1 .]" 1
134 1 17 TYR QD 1 18 PRO QD 2.000 . 8.400 3.926 2.846 4.655 . 0 0 "[ . 1 .]" 1
135 1 19 PRO HA 1 20 ALA H 2.000 . 5.000 2.738 2.142 3.577 . 0 0 "[ . 1 .]" 1
136 1 19 PRO HA 1 20 ALA MB 2.000 . 6.500 4.225 3.898 4.958 . 0 0 "[ . 1 .]" 1
137 1 19 PRO QB 1 20 ALA H 2.000 . 5.000 2.862 1.957 3.481 . 0 0 "[ . 1 .]" 1
138 1 19 PRO QB 1 21 GLY H 2.000 . 6.000 4.192 2.547 5.275 . 0 0 "[ . 1 .]" 1
139 1 19 PRO QG 1 20 ALA H 2.000 . 6.000 3.612 1.950 4.918 . 0 0 "[ . 1 .]" 1
140 1 20 ALA H 1 20 ALA MB 2.000 . 4.400 2.402 2.156 2.802 . 0 0 "[ . 1 .]" 1
141 1 20 ALA H 1 21 GLY H 2.000 . 5.000 3.479 2.926 4.349 . 0 0 "[ . 1 .]" 1
142 1 20 ALA HA 1 21 GLY H 2.000 . 2.900 2.499 2.145 2.850 . 0 0 "[ . 1 .]" 1
143 1 20 ALA MB 1 21 GLY H 2.000 . 5.000 3.630 3.305 3.721 . 0 0 "[ . 1 .]" 1
144 1 20 ALA MB 1 21 GLY QA 2.000 . 7.500 3.919 3.788 4.063 . 0 0 "[ . 1 .]" 1
stop_
save_
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