NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
573247 |
2m5l   |
19059 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m5l
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 121
_Distance_constraint_stats_list.Viol_count 288
_Distance_constraint_stats_list.Viol_total 1851.324
_Distance_constraint_stats_list.Viol_max 0.501
_Distance_constraint_stats_list.Viol_rms 0.0765
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0195
_Distance_constraint_stats_list.Viol_average_violations_only 0.2296
_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 2 PHE 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 3 PRO 0.444 0.387 17 0 "[ . 1 . 2 . ]"
1 4 ARG 0.471 0.387 17 0 "[ . 1 . 2 . ]"
1 5 ALA 0.028 0.028 27 0 "[ . 1 . 2 . ]"
1 6 MET 0.024 0.024 28 0 "[ . 1 . 2 . ]"
1 7 PRO 6.330 0.323 4 0 "[ . 1 . 2 . ]"
1 8 ILE 23.078 0.501 10 1 "[ . + . 2 . ]"
1 9 TRP 28.211 0.501 10 1 "[ . + . 2 . ]"
1 10 ALA 13.194 0.439 27 0 "[ . 1 . 2 . ]"
1 11 ARG 1.723 0.265 19 0 "[ . 1 . 2 . ]"
1 12 PRO 14.127 0.497 11 0 "[ . 1 . 2 . ]"
1 13 ASP 14.127 0.497 11 0 "[ . 1 . 2 . ]"
1 14 TYR 7.599 0.369 17 0 "[ . 1 . 2 . ]"
1 15 ASN 7.596 0.369 17 0 "[ . 1 . 2 . ]"
1 16 PRO 0.029 0.029 17 0 "[ . 1 . 2 . ]"
1 17 PRO 6.422 0.435 15 0 "[ . 1 . 2 . ]"
1 18 LEU 6.436 0.435 15 0 "[ . 1 . 2 . ]"
1 19 LEU 1.206 0.457 26 0 "[ . 1 . 2 . ]"
1 20 GLU 1.192 0.457 26 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 2 PHE H 1 3 PRO HD2 5.000 . 5.500 4.515 3.223 5.058 . 0 0 "[ . 1 . 2 . ]" 1
2 1 2 PHE H 1 3 PRO HD3 5.000 . 5.500 3.940 2.577 4.925 . 0 0 "[ . 1 . 2 . ]" 1
3 1 2 PHE H 1 3 PRO QG 5.000 . 6.500 5.509 4.462 6.013 . 0 0 "[ . 1 . 2 . ]" 1
4 1 2 PHE HA 1 3 PRO HD2 2.800 . 3.100 2.189 2.035 2.576 . 0 0 "[ . 1 . 2 . ]" 1
5 1 2 PHE HA 1 3 PRO HD3 2.800 . 3.100 2.428 2.024 2.948 . 0 0 "[ . 1 . 2 . ]" 1
6 1 2 PHE HA 1 3 PRO QG 3.900 . 5.300 3.915 3.835 4.096 . 0 0 "[ . 1 . 2 . ]" 1
7 1 3 PRO HA 1 4 ARG H 2.800 . 3.100 2.453 2.206 3.487 0.387 17 0 "[ . 1 . 2 . ]" 1
8 1 3 PRO HB3 1 4 ARG H 5.000 . 5.500 3.905 3.283 4.680 . 0 0 "[ . 1 . 2 . ]" 1
9 1 4 ARG HA 1 5 ALA H 2.800 . 3.100 2.532 2.207 3.128 0.028 27 0 "[ . 1 . 2 . ]" 1
10 1 5 ALA HA 1 6 MET H 2.800 . 3.100 2.547 2.208 2.952 . 0 0 "[ . 1 . 2 . ]" 1
11 1 5 ALA MB 1 6 MET H 5.000 . 6.500 2.895 2.064 3.744 . 0 0 "[ . 1 . 2 . ]" 1
12 1 6 MET H 1 7 PRO HD2 5.000 . 5.500 4.236 3.036 5.026 . 0 0 "[ . 1 . 2 . ]" 1
13 1 6 MET H 1 7 PRO HD3 5.000 . 5.500 3.724 2.316 5.039 . 0 0 "[ . 1 . 2 . ]" 1
14 1 6 MET HA 1 7 PRO HD2 2.800 . 3.100 2.286 2.017 2.582 . 0 0 "[ . 1 . 2 . ]" 1
15 1 6 MET HA 1 7 PRO HD3 2.800 . 3.100 2.573 2.138 3.124 0.024 28 0 "[ . 1 . 2 . ]" 1
16 1 6 MET HA 1 7 PRO QG 5.000 . 6.500 3.998 3.844 4.276 . 0 0 "[ . 1 . 2 . ]" 1
17 1 7 PRO HA 1 8 ILE H 2.800 . 3.100 2.640 2.500 2.712 . 0 0 "[ . 1 . 2 . ]" 1
18 1 7 PRO HA 1 9 TRP H 5.000 . 5.500 4.555 4.172 5.012 . 0 0 "[ . 1 . 2 . ]" 1
19 1 7 PRO HB2 1 8 ILE H 3.900 . 4.300 2.238 2.122 2.512 . 0 0 "[ . 1 . 2 . ]" 1
20 1 7 PRO HB2 1 9 TRP H 5.000 . 5.500 2.660 2.226 3.138 . 0 0 "[ . 1 . 2 . ]" 1
21 1 7 PRO HB2 1 9 TRP HD1 5.000 . 5.500 2.625 2.290 3.412 . 0 0 "[ . 1 . 2 . ]" 1
22 1 7 PRO HB3 1 8 ILE H 2.800 . 3.100 3.325 3.274 3.423 0.323 4 0 "[ . 1 . 2 . ]" 1
23 1 7 PRO HB3 1 9 TRP H 5.000 . 5.500 4.368 3.955 4.839 . 0 0 "[ . 1 . 2 . ]" 1
24 1 7 PRO HD2 1 10 ALA MB 3.900 . 4.300 2.679 1.839 3.539 . 0 0 "[ . 1 . 2 . ]" 1
25 1 7 PRO HD3 1 10 ALA MB 5.000 . 5.500 3.680 3.143 4.213 . 0 0 "[ . 1 . 2 . ]" 1
26 1 8 ILE H 1 9 TRP H 2.800 . 3.100 2.379 2.190 2.796 . 0 0 "[ . 1 . 2 . ]" 1
27 1 8 ILE HA 1 9 TRP H 2.800 . 3.100 3.487 3.279 3.568 0.468 15 0 "[ . 1 . 2 . ]" 1
28 1 8 ILE HA 1 10 ALA H 5.000 . 5.500 4.179 3.859 4.745 . 0 0 "[ . 1 . 2 . ]" 1
29 1 8 ILE HA 1 11 ARG H 5.000 . 5.500 5.452 4.936 5.765 0.265 19 0 "[ . 1 . 2 . ]" 1
30 1 8 ILE HA 1 11 ARG QD 3.900 . 5.300 2.678 1.785 4.442 0.015 17 0 "[ . 1 . 2 . ]" 1
31 1 8 ILE HA 1 11 ARG HG3 5.000 . 5.500 3.817 2.144 5.545 0.045 1 0 "[ . 1 . 2 . ]" 1
32 1 8 ILE HB 1 9 TRP H 3.900 . 4.300 2.883 2.181 4.012 . 0 0 "[ . 1 . 2 . ]" 1
33 1 8 ILE HB 1 9 TRP HD1 3.900 . 4.300 3.905 3.439 4.537 0.237 21 0 "[ . 1 . 2 . ]" 1
34 1 8 ILE MD 1 9 TRP H 5.000 . 6.500 4.150 2.543 4.567 . 0 0 "[ . 1 . 2 . ]" 1
35 1 8 ILE MD 1 9 TRP HD1 5.000 . 6.500 5.060 2.062 5.719 . 0 0 "[ . 1 . 2 . ]" 1
36 1 8 ILE MD 1 10 ALA H 5.000 . 6.500 5.270 4.449 5.525 . 0 0 "[ . 1 . 2 . ]" 1
37 1 8 ILE MD 1 11 ARG QD 5.000 . 7.500 3.793 2.464 5.517 . 0 0 "[ . 1 . 2 . ]" 1
38 1 8 ILE MD 1 14 TYR QD 5.000 . 8.500 4.716 2.673 5.615 . 0 0 "[ . 1 . 2 . ]" 1
39 1 8 ILE MD 1 14 TYR QE 5.000 . 8.500 4.273 2.119 5.744 . 0 0 "[ . 1 . 2 . ]" 1
40 1 8 ILE MD 1 15 ASN HD21 5.000 . 6.500 4.840 2.486 5.473 . 0 0 "[ . 1 . 2 . ]" 1
41 1 8 ILE HG12 1 9 TRP H 5.000 . 5.500 4.350 3.748 5.396 . 0 0 "[ . 1 . 2 . ]" 1
42 1 8 ILE HG13 1 9 TRP H 5.000 . 5.500 4.807 3.870 5.481 . 0 0 "[ . 1 . 2 . ]" 1
43 1 8 ILE HG13 1 9 TRP HD1 5.000 . 5.500 5.579 4.097 6.001 0.501 10 1 "[ . + . 2 . ]" 1
44 1 8 ILE MG 1 9 TRP H 5.000 . 6.500 3.602 1.983 4.436 . 0 0 "[ . 1 . 2 . ]" 1
45 1 8 ILE MG 1 9 TRP HD1 5.000 . 6.500 4.813 2.047 5.441 . 0 0 "[ . 1 . 2 . ]" 1
46 1 8 ILE MG 1 10 ALA H 5.000 . 6.500 4.976 4.006 5.487 . 0 0 "[ . 1 . 2 . ]" 1
47 1 8 ILE MG 1 11 ARG QD 5.000 . 7.500 3.919 2.466 5.568 . 0 0 "[ . 1 . 2 . ]" 1
48 1 8 ILE MG 1 14 TYR QD 5.000 . 8.500 3.624 2.019 5.138 . 0 0 "[ . 1 . 2 . ]" 1
49 1 8 ILE MG 1 14 TYR QE 5.000 . 8.500 2.784 1.768 5.136 0.032 2 0 "[ . 1 . 2 . ]" 1
50 1 8 ILE MG 1 15 ASN HD21 5.000 . 6.500 4.562 2.240 5.379 . 0 0 "[ . 1 . 2 . ]" 1
51 1 9 TRP H 1 10 ALA H 3.900 . 4.300 2.440 1.972 2.750 . 0 0 "[ . 1 . 2 . ]" 1
52 1 9 TRP HA 1 10 ALA H 2.800 . 3.100 3.472 3.365 3.539 0.439 27 0 "[ . 1 . 2 . ]" 1
53 1 9 TRP HB2 1 10 ALA H 5.000 . 5.500 4.077 3.838 4.301 . 0 0 "[ . 1 . 2 . ]" 1
54 1 9 TRP HB3 1 10 ALA H 5.000 . 5.500 4.114 3.943 4.334 . 0 0 "[ . 1 . 2 . ]" 1
55 1 9 TRP HE3 1 10 ALA HA 3.900 . 4.300 3.492 3.002 3.718 . 0 0 "[ . 1 . 2 . ]" 1
56 1 9 TRP HE3 1 10 ALA MB 2.800 . 4.100 3.115 2.863 3.334 . 0 0 "[ . 1 . 2 . ]" 1
57 1 9 TRP HH2 1 10 ALA HA 5.000 . 5.500 5.552 4.996 5.796 0.296 26 0 "[ . 1 . 2 . ]" 1
58 1 9 TRP HH2 1 10 ALA MB 2.800 . 4.100 3.270 3.157 3.370 . 0 0 "[ . 1 . 2 . ]" 1
59 1 9 TRP HZ3 1 10 ALA HA 5.000 . 5.500 4.227 3.582 4.443 . 0 0 "[ . 1 . 2 . ]" 1
60 1 9 TRP HZ3 1 10 ALA MB 3.900 . 4.300 3.006 2.642 3.258 . 0 0 "[ . 1 . 2 . ]" 1
61 1 10 ALA H 1 11 ARG H 3.900 . 4.300 3.557 3.345 3.730 . 0 0 "[ . 1 . 2 . ]" 1
62 1 10 ALA HA 1 11 ARG H 2.800 . 3.100 2.498 2.445 2.549 . 0 0 "[ . 1 . 2 . ]" 1
63 1 10 ALA MB 1 11 ARG H 3.900 . 5.300 3.732 3.719 3.741 . 0 0 "[ . 1 . 2 . ]" 1
64 1 10 ALA MB 1 11 ARG QD 5.000 . 7.500 5.072 3.761 5.664 . 0 0 "[ . 1 . 2 . ]" 1
65 1 11 ARG H 1 12 PRO HD2 5.000 . 5.500 4.853 4.729 4.959 . 0 0 "[ . 1 . 2 . ]" 1
66 1 11 ARG H 1 12 PRO QG 5.000 . 6.500 5.972 5.731 6.091 . 0 0 "[ . 1 . 2 . ]" 1
67 1 11 ARG HA 1 12 PRO HD2 2.800 . 3.100 2.307 2.033 2.756 . 0 0 "[ . 1 . 2 . ]" 1
68 1 11 ARG HA 1 12 PRO HD3 2.800 . 3.100 2.312 2.135 2.491 . 0 0 "[ . 1 . 2 . ]" 1
69 1 11 ARG QD 1 14 TYR QD 5.000 . 8.500 3.495 1.860 5.493 . 0 0 "[ . 1 . 2 . ]" 1
70 1 11 ARG QD 1 14 TYR QE 5.000 . 8.500 4.850 3.142 6.942 . 0 0 "[ . 1 . 2 . ]" 1
71 1 12 PRO HA 1 13 ASP H 2.800 . 3.100 3.530 3.105 3.597 0.497 11 0 "[ . 1 . 2 . ]" 1
72 1 12 PRO HB2 1 13 ASP H 2.800 . 3.100 3.053 1.689 3.265 0.165 27 0 "[ . 1 . 2 . ]" 1
73 1 12 PRO HB3 1 13 ASP H 3.900 . 4.300 3.986 3.254 4.100 . 0 0 "[ . 1 . 2 . ]" 1
74 1 12 PRO HD2 1 13 ASP H 5.000 . 5.500 2.664 2.355 4.788 . 0 0 "[ . 1 . 2 . ]" 1
75 1 12 PRO HD3 1 13 ASP H 5.000 . 5.500 3.847 3.675 5.191 . 0 0 "[ . 1 . 2 . ]" 1
76 1 12 PRO QG 1 13 ASP H 3.900 . 5.300 2.233 1.876 3.131 . 0 0 "[ . 1 . 2 . ]" 1
77 1 13 ASP H 1 14 TYR H 3.900 . 4.300 2.932 2.732 3.364 . 0 0 "[ . 1 . 2 . ]" 1
78 1 13 ASP QB 1 14 TYR H 3.900 . 5.300 3.856 3.809 4.082 . 0 0 "[ . 1 . 2 . ]" 1
79 1 14 TYR H 1 15 ASN H 3.900 . 4.300 4.570 4.478 4.669 0.369 17 0 "[ . 1 . 2 . ]" 1
80 1 14 TYR HA 1 15 ASN H 2.800 . 3.100 2.248 2.161 2.664 . 0 0 "[ . 1 . 2 . ]" 1
81 1 14 TYR HB2 1 15 ASN H 5.000 . 5.500 4.029 2.476 4.437 . 0 0 "[ . 1 . 2 . ]" 1
82 1 14 TYR HB3 1 15 ASN H 5.000 . 5.500 4.204 3.852 4.373 . 0 0 "[ . 1 . 2 . ]" 1
83 1 14 TYR QD 1 15 ASN H 5.000 . 7.500 2.813 2.170 3.615 . 0 0 "[ . 1 . 2 . ]" 1
84 1 14 TYR QD 1 15 ASN HA 5.000 . 7.500 4.921 4.597 5.098 . 0 0 "[ . 1 . 2 . ]" 1
85 1 14 TYR QD 1 15 ASN HB2 5.000 . 7.500 4.792 2.963 6.277 . 0 0 "[ . 1 . 2 . ]" 1
86 1 14 TYR QD 1 15 ASN HB3 5.000 . 7.500 5.216 4.195 6.138 . 0 0 "[ . 1 . 2 . ]" 1
87 1 14 TYR QD 1 16 PRO HD2 5.000 . 7.500 6.421 5.936 6.646 . 0 0 "[ . 1 . 2 . ]" 1
88 1 14 TYR QD 1 16 PRO HD3 5.000 . 7.500 6.188 5.797 6.452 . 0 0 "[ . 1 . 2 . ]" 1
89 1 14 TYR QD 1 16 PRO QG 5.000 . 8.500 6.779 6.517 6.985 . 0 0 "[ . 1 . 2 . ]" 1
90 1 14 TYR QD 1 17 PRO HB2 5.000 . 7.500 6.734 5.867 7.115 . 0 0 "[ . 1 . 2 . ]" 1
91 1 14 TYR QD 1 17 PRO HB3 5.000 . 7.500 5.473 4.557 5.798 . 0 0 "[ . 1 . 2 . ]" 1
92 1 14 TYR QD 1 17 PRO QG 5.000 . 8.500 4.557 3.597 5.832 . 0 0 "[ . 1 . 2 . ]" 1
93 1 14 TYR QE 1 15 ASN H 5.000 . 7.500 4.154 3.515 5.009 . 0 0 "[ . 1 . 2 . ]" 1
94 1 14 TYR QE 1 16 PRO HD2 5.000 . 7.500 6.630 5.772 6.977 . 0 0 "[ . 1 . 2 . ]" 1
95 1 14 TYR QE 1 16 PRO QG 5.000 . 8.500 6.720 6.041 7.034 . 0 0 "[ . 1 . 2 . ]" 1
96 1 14 TYR QE 1 17 PRO HB3 3.900 . 6.300 3.547 2.311 3.988 . 0 0 "[ . 1 . 2 . ]" 1
97 1 14 TYR QE 1 17 PRO HD2 5.000 . 7.500 3.907 3.178 5.079 . 0 0 "[ . 1 . 2 . ]" 1
98 1 14 TYR QE 1 17 PRO HD3 5.000 . 7.500 2.641 1.957 3.507 . 0 0 "[ . 1 . 2 . ]" 1
99 1 14 TYR QE 1 17 PRO QG 5.000 . 8.500 2.628 2.108 3.928 . 0 0 "[ . 1 . 2 . ]" 1
100 1 15 ASN H 1 16 PRO HD2 5.000 . 5.500 4.855 4.750 4.945 . 0 0 "[ . 1 . 2 . ]" 1
101 1 15 ASN H 1 16 PRO HD3 5.000 . 5.500 5.053 4.887 5.178 . 0 0 "[ . 1 . 2 . ]" 1
102 1 15 ASN HA 1 16 PRO HD2 2.800 . 3.100 2.497 2.298 2.641 . 0 0 "[ . 1 . 2 . ]" 1
103 1 15 ASN HA 1 16 PRO HD3 2.800 . 3.100 2.294 2.158 2.458 . 0 0 "[ . 1 . 2 . ]" 1
104 1 15 ASN HA 1 16 PRO QG 5.000 . 6.500 4.039 3.929 4.177 . 0 0 "[ . 1 . 2 . ]" 1
105 1 15 ASN HB2 1 16 PRO HD2 5.000 . 5.500 2.987 1.825 3.945 . 0 0 "[ . 1 . 2 . ]" 1
106 1 15 ASN HB3 1 16 PRO HD2 5.000 . 5.500 2.769 1.771 3.917 0.029 17 0 "[ . 1 . 2 . ]" 1
107 1 15 ASN HB3 1 16 PRO HD3 5.000 . 5.500 3.896 3.228 4.722 . 0 0 "[ . 1 . 2 . ]" 1
108 1 16 PRO HA 1 17 PRO HD2 2.800 . 3.100 2.125 2.049 2.226 . 0 0 "[ . 1 . 2 . ]" 1
109 1 16 PRO HA 1 17 PRO HD3 2.800 . 3.100 2.299 2.218 2.358 . 0 0 "[ . 1 . 2 . ]" 1
110 1 17 PRO HA 1 18 LEU H 2.800 . 3.100 2.649 2.394 2.728 . 0 0 "[ . 1 . 2 . ]" 1
111 1 17 PRO HB2 1 18 LEU H 3.900 . 4.300 2.212 2.072 2.745 . 0 0 "[ . 1 . 2 . ]" 1
112 1 17 PRO HB3 1 18 LEU H 2.800 . 3.100 3.314 3.259 3.535 0.435 15 0 "[ . 1 . 2 . ]" 1
113 1 17 PRO HD2 1 18 LEU H 5.000 . 5.500 5.325 5.217 5.585 0.085 15 0 "[ . 1 . 2 . ]" 1
114 1 17 PRO HD3 1 18 LEU H 5.000 . 5.500 5.502 5.445 5.571 0.071 15 0 "[ . 1 . 2 . ]" 1
115 1 17 PRO QG 1 18 LEU H 5.000 . 5.500 3.857 3.737 4.251 . 0 0 "[ . 1 . 2 . ]" 1
116 1 18 LEU HA 1 19 LEU H 2.800 . 3.100 2.542 2.222 3.114 0.014 16 0 "[ . 1 . 2 . ]" 1
117 1 19 LEU H 1 20 GLU H 3.900 . 4.300 3.685 2.444 4.637 0.337 22 0 "[ . 1 . 2 . ]" 1
118 1 19 LEU HA 1 20 GLU H 2.800 . 3.100 2.520 2.211 3.557 0.457 26 0 "[ . 1 . 2 . ]" 1
119 1 19 LEU QB 1 20 GLU H 3.900 . 5.300 3.709 2.024 4.096 . 0 0 "[ . 1 . 2 . ]" 1
120 1 19 LEU MD1 1 20 GLU H 5.000 . 6.500 4.373 2.064 5.491 . 0 0 "[ . 1 . 2 . ]" 1
121 1 19 LEU MD2 1 20 GLU H 5.000 . 6.500 4.326 2.564 5.292 . 0 0 "[ . 1 . 2 . ]" 1
stop_
save_
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