NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
635507 |
5z31   |
36149 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5z31
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 135
_Distance_constraint_stats_list.Viol_count 913
_Distance_constraint_stats_list.Viol_total 2703.073
_Distance_constraint_stats_list.Viol_max 0.428
_Distance_constraint_stats_list.Viol_rms 0.0887
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0501
_Distance_constraint_stats_list.Viol_average_violations_only 0.1480
_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 0.126 0.087 13 0 "[ . 1 . 2]"
1 2 ASN 1.960 0.087 13 0 "[ . 1 . 2]"
1 3 LYS 19.175 0.428 8 0 "[ . 1 . 2]"
1 4 SER 19.647 0.252 20 0 "[ . 1 . 2]"
1 5 ARG 14.551 0.238 14 0 "[ . 1 . 2]"
1 6 VAL 22.536 0.252 20 0 "[ . 1 . 2]"
1 7 ALA 11.812 0.209 8 0 "[ . 1 . 2]"
1 8 ARG 8.129 0.166 14 0 "[ . 1 . 2]"
1 9 GLY 16.026 0.229 8 0 "[ . 1 . 2]"
1 10 TRP 33.217 0.283 10 0 "[ . 1 . 2]"
1 11 GLY 1.929 0.099 5 0 "[ . 1 . 2]"
1 12 ARG 2.370 0.121 10 0 "[ . 1 . 2]"
1 13 LYS 9.552 0.255 5 0 "[ . 1 . 2]"
1 14 CYS 13.924 0.407 1 0 "[ . 1 . 2]"
1 15 PRO 13.092 0.238 4 0 "[ . 1 . 2]"
1 16 LEU 31.713 0.283 10 0 "[ . 1 . 2]"
1 17 PHE 26.671 0.407 1 0 "[ . 1 . 2]"
1 18 GLY 8.081 0.147 7 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 LYS HA 1 2 ASN H . . 3.300 2.490 2.170 3.387 0.087 13 0 "[ . 1 . 2]" 1
2 1 1 LYS QB 1 2 ASN H . . 3.500 2.588 2.100 3.338 . 0 0 "[ . 1 . 2]" 1
3 1 1 LYS QG 1 2 ASN H . . 3.600 3.047 2.091 3.640 0.040 13 0 "[ . 1 . 2]" 1
4 1 2 ASN H 1 2 ASN QB . . 3.300 2.426 2.320 3.098 . 0 0 "[ . 1 . 2]" 1
5 1 2 ASN HA 1 3 LYS H . . 3.300 2.153 2.151 2.160 . 0 0 "[ . 1 . 2]" 1
6 1 2 ASN HA 1 4 SER H . . 3.800 3.864 3.835 3.877 0.077 10 0 "[ . 1 . 2]" 1
7 1 2 ASN QB 1 3 LYS H . . 3.500 3.528 3.523 3.535 0.035 10 0 "[ . 1 . 2]" 1
8 1 2 ASN QB 1 4 SER H . . 4.100 3.977 3.907 4.026 . 0 0 "[ . 1 . 2]" 1
9 1 3 LYS H 1 3 LYS HB2 . . 3.200 2.500 2.493 2.541 . 0 0 "[ . 1 . 2]" 1
10 1 3 LYS H 1 3 LYS HB3 . . 3.200 3.623 3.617 3.628 0.428 8 0 "[ . 1 . 2]" 1
11 1 3 LYS H 1 3 LYS QE . . 4.200 3.930 3.257 4.238 0.038 9 0 "[ . 1 . 2]" 1
12 1 3 LYS H 1 3 LYS QG . . 3.500 2.385 2.265 2.491 . 0 0 "[ . 1 . 2]" 1
13 1 3 LYS H 1 4 SER H . . 3.200 2.437 2.404 2.470 . 0 0 "[ . 1 . 2]" 1
14 1 3 LYS HA 1 4 SER H . . 3.300 3.547 3.545 3.549 0.249 9 0 "[ . 1 . 2]" 1
15 1 3 LYS HB2 1 4 SER H . . 3.500 2.516 2.489 2.531 . 0 0 "[ . 1 . 2]" 1
16 1 3 LYS HB3 1 4 SER H . . 3.500 3.629 3.622 3.652 0.152 10 0 "[ . 1 . 2]" 1
17 1 3 LYS QG 1 4 SER H . . 3.800 3.930 3.888 3.940 0.140 20 0 "[ . 1 . 2]" 1
18 1 4 SER H 1 4 SER QB . . 3.300 2.504 2.481 2.539 . 0 0 "[ . 1 . 2]" 1
19 1 4 SER H 1 5 ARG H . . 3.300 1.836 1.826 1.848 . 0 0 "[ . 1 . 2]" 1
20 1 4 SER H 1 6 VAL H . . 3.500 3.716 3.698 3.752 0.252 20 0 "[ . 1 . 2]" 1
21 1 4 SER HA 1 5 ARG H . . 3.300 3.451 3.439 3.462 0.162 8 0 "[ . 1 . 2]" 1
22 1 4 SER QB 1 5 ARG H . . 3.500 2.948 2.912 2.980 . 0 0 "[ . 1 . 2]" 1
23 1 4 SER QB 1 6 VAL H . . 4.500 4.547 4.542 4.557 0.057 1 0 "[ . 1 . 2]" 1
24 1 5 ARG H 1 5 ARG HB2 . . 3.200 2.197 2.110 2.293 . 0 0 "[ . 1 . 2]" 1
25 1 5 ARG H 1 5 ARG HB3 . . 3.500 3.323 3.061 3.548 0.048 7 0 "[ . 1 . 2]" 1
26 1 5 ARG H 1 5 ARG QD . . 4.200 4.084 3.792 4.216 0.016 19 0 "[ . 1 . 2]" 1
27 1 5 ARG H 1 5 ARG QG . . 3.800 3.176 2.626 3.804 0.004 10 0 "[ . 1 . 2]" 1
28 1 5 ARG H 1 6 VAL H . . 3.300 2.718 2.705 2.731 . 0 0 "[ . 1 . 2]" 1
29 1 5 ARG HA 1 6 VAL H . . 3.300 3.465 3.460 3.471 0.171 6 0 "[ . 1 . 2]" 1
30 1 5 ARG HB2 1 6 VAL H . . 3.500 3.341 3.042 3.669 0.169 20 0 "[ . 1 . 2]" 1
31 1 5 ARG HB3 1 6 VAL H . . 3.500 3.404 3.065 3.691 0.191 19 0 "[ . 1 . 2]" 1
32 1 5 ARG QG 1 6 VAL H . . 4.200 4.418 4.398 4.438 0.238 14 0 "[ . 1 . 2]" 1
33 1 6 VAL H 1 6 VAL HB . . 3.300 2.690 2.660 2.715 . 0 0 "[ . 1 . 2]" 1
34 1 6 VAL H 1 6 VAL QG . . 3.500 1.886 1.881 1.898 . 0 0 "[ . 1 . 2]" 1
35 1 6 VAL H 1 7 ALA H . . 3.300 2.623 2.600 2.647 . 0 0 "[ . 1 . 2]" 1
36 1 6 VAL HA 1 7 ALA H . . 3.300 3.386 3.368 3.406 0.106 6 0 "[ . 1 . 2]" 1
37 1 6 VAL HA 1 9 GLY H . . 4.500 4.071 4.055 4.091 . 0 0 "[ . 1 . 2]" 1
38 1 6 VAL HB 1 7 ALA H . . 3.500 3.246 3.189 3.301 . 0 0 "[ . 1 . 2]" 1
39 1 6 VAL HB 1 9 GLY H . . 5.000 5.150 5.135 5.156 0.156 12 0 "[ . 1 . 2]" 1
40 1 6 VAL HB 1 10 TRP HH2 . . 5.000 4.234 4.191 4.289 . 0 0 "[ . 1 . 2]" 1
41 1 6 VAL HB 1 17 PHE QE . . 5.000 2.294 2.223 2.354 . 0 0 "[ . 1 . 2]" 1
42 1 6 VAL QG 1 7 ALA H . . 3.800 3.516 3.494 3.539 . 0 0 "[ . 1 . 2]" 1
43 1 6 VAL QG 1 9 GLY H . . 5.000 3.519 3.488 3.543 . 0 0 "[ . 1 . 2]" 1
44 1 6 VAL QG 1 10 TRP HE3 . . 5.000 5.076 5.066 5.088 0.088 15 0 "[ . 1 . 2]" 1
45 1 6 VAL QG 1 10 TRP HZ2 . . 5.000 4.961 4.910 5.007 0.007 17 0 "[ . 1 . 2]" 1
46 1 7 ALA H 1 7 ALA MB . . 3.200 2.183 2.166 2.220 . 0 0 "[ . 1 . 2]" 1
47 1 7 ALA H 1 8 ARG H . . 3.500 2.771 2.766 2.776 . 0 0 "[ . 1 . 2]" 1
48 1 7 ALA HA 1 8 ARG H . . 3.300 3.451 3.448 3.453 0.153 6 0 "[ . 1 . 2]" 1
49 1 7 ALA HA 1 10 TRP HE3 . . 5.000 5.006 4.995 5.018 0.018 19 0 "[ . 1 . 2]" 1
50 1 7 ALA HA 1 10 TRP HH2 . . 5.000 3.841 3.829 3.852 . 0 0 "[ . 1 . 2]" 1
51 1 7 ALA HA 1 10 TRP HZ2 . . 5.000 3.422 3.391 3.453 . 0 0 "[ . 1 . 2]" 1
52 1 7 ALA HA 1 17 PHE QE . . 5.000 4.334 4.270 4.385 . 0 0 "[ . 1 . 2]" 1
53 1 7 ALA MB 1 8 ARG H . . 3.500 2.905 2.898 2.910 . 0 0 "[ . 1 . 2]" 1
54 1 7 ALA MB 1 10 TRP HD1 . . 5.000 5.038 5.015 5.050 0.050 16 0 "[ . 1 . 2]" 1
55 1 7 ALA MB 1 10 TRP HE3 . . 5.700 5.902 5.899 5.909 0.209 8 0 "[ . 1 . 2]" 1
56 1 7 ALA MB 1 10 TRP HH2 . . 5.000 5.105 5.097 5.114 0.114 16 0 "[ . 1 . 2]" 1
57 1 7 ALA MB 1 10 TRP HZ2 . . 4.800 4.194 4.172 4.215 . 0 0 "[ . 1 . 2]" 1
58 1 7 ALA MB 1 17 PHE QE . . 5.500 3.911 3.868 3.930 . 0 0 "[ . 1 . 2]" 1
59 1 8 ARG H 1 8 ARG QB . . 3.300 2.657 2.628 2.689 . 0 0 "[ . 1 . 2]" 1
60 1 8 ARG H 1 8 ARG QD . . 4.200 3.980 3.824 4.063 . 0 0 "[ . 1 . 2]" 1
61 1 8 ARG H 1 8 ARG QG . . 3.500 2.020 1.936 2.111 . 0 0 "[ . 1 . 2]" 1
62 1 8 ARG H 1 9 GLY H . . 3.500 2.791 2.786 2.796 . 0 0 "[ . 1 . 2]" 1
63 1 8 ARG HA 1 9 GLY H . . 3.300 3.463 3.460 3.466 0.166 14 0 "[ . 1 . 2]" 1
64 1 8 ARG QB 1 9 GLY H . . 3.500 3.230 2.906 3.552 0.052 2 0 "[ . 1 . 2]" 1
65 1 8 ARG QG 1 9 GLY H . . 3.800 3.095 2.248 3.941 0.141 15 0 "[ . 1 . 2]" 1
66 1 9 GLY H 1 10 TRP H . . 3.300 2.940 2.926 2.952 . 0 0 "[ . 1 . 2]" 1
67 1 9 GLY QA 1 10 TRP H . . 3.300 2.658 2.654 2.664 . 0 0 "[ . 1 . 2]" 1
68 1 9 GLY QA 1 10 TRP HE3 . . 4.000 2.159 2.150 2.176 . 0 0 "[ . 1 . 2]" 1
69 1 9 GLY QA 1 10 TRP HH2 . . 4.320 4.539 4.532 4.549 0.229 8 0 "[ . 1 . 2]" 1
70 1 9 GLY QA 1 10 TRP HZ2 . . 5.500 5.676 5.671 5.681 0.181 8 0 "[ . 1 . 2]" 1
71 1 10 TRP H 1 10 TRP HB2 . . 3.730 3.718 3.716 3.719 . 0 0 "[ . 1 . 2]" 1
72 1 10 TRP H 1 10 TRP HB3 . . 3.300 3.340 3.339 3.342 0.042 8 0 "[ . 1 . 2]" 1
73 1 10 TRP H 1 11 GLY H . . 3.640 3.736 3.734 3.739 0.099 5 0 "[ . 1 . 2]" 1
74 1 10 TRP HA 1 11 GLY H . . 3.300 3.240 3.239 3.241 . 0 0 "[ . 1 . 2]" 1
75 1 10 TRP HB2 1 10 TRP HE3 . . 4.210 4.198 4.197 4.199 . 0 0 "[ . 1 . 2]" 1
76 1 10 TRP HB2 1 11 GLY H . . 3.500 1.589 1.586 1.591 . 0 0 "[ . 1 . 2]" 1
77 1 10 TRP HB3 1 10 TRP HE3 . . 3.000 2.793 2.788 2.796 . 0 0 "[ . 1 . 2]" 1
78 1 10 TRP HB3 1 11 GLY H . . 3.600 3.166 3.165 3.167 . 0 0 "[ . 1 . 2]" 1
79 1 10 TRP HD1 1 16 LEU QB . . 5.000 5.097 5.083 5.101 0.101 14 0 "[ . 1 . 2]" 1
80 1 10 TRP HD1 1 16 LEU QD . . 4.000 4.057 4.046 4.060 0.060 5 0 "[ . 1 . 2]" 1
81 1 10 TRP HD1 1 17 PHE HB2 . . 5.000 4.732 4.724 4.739 . 0 0 "[ . 1 . 2]" 1
82 1 10 TRP HD1 1 17 PHE HB3 . . 5.730 5.995 5.990 6.011 0.281 8 0 "[ . 1 . 2]" 1
83 1 10 TRP HH2 1 16 LEU HA . . 5.830 6.109 6.102 6.113 0.283 10 0 "[ . 1 . 2]" 1
84 1 10 TRP HH2 1 16 LEU QD . . 4.000 3.445 3.408 3.467 . 0 0 "[ . 1 . 2]" 1
85 1 10 TRP HH2 1 17 PHE HB2 . . 5.000 4.087 4.066 4.170 . 0 0 "[ . 1 . 2]" 1
86 1 10 TRP HH2 1 17 PHE HB3 . . 5.420 5.327 5.295 5.416 . 0 0 "[ . 1 . 2]" 1
87 1 11 GLY QA 1 12 ARG H . . 3.300 2.109 2.108 2.110 . 0 0 "[ . 1 . 2]" 1
88 1 11 GLY QA 1 13 LYS H . . 4.000 3.584 3.574 3.590 . 0 0 "[ . 1 . 2]" 1
89 1 11 GLY QA 1 14 CYS H . . 4.650 4.464 4.455 4.468 . 0 0 "[ . 1 . 2]" 1
90 1 12 ARG H 1 12 ARG QB . . 3.200 3.126 3.124 3.130 . 0 0 "[ . 1 . 2]" 1
91 1 12 ARG H 1 12 ARG QD . . 4.200 3.421 2.219 4.151 . 0 0 "[ . 1 . 2]" 1
92 1 12 ARG H 1 12 ARG QG . . 3.500 2.094 2.003 2.145 . 0 0 "[ . 1 . 2]" 1
93 1 12 ARG H 1 13 LYS H . . 3.300 1.847 1.843 1.849 . 0 0 "[ . 1 . 2]" 1
94 1 12 ARG QB 1 13 LYS H . . 3.810 3.401 3.396 3.408 . 0 0 "[ . 1 . 2]" 1
95 1 12 ARG QB 1 14 CYS H . . 4.500 4.618 4.614 4.621 0.121 10 0 "[ . 1 . 2]" 1
96 1 12 ARG QG 1 13 LYS H . . 3.800 2.144 2.100 2.296 . 0 0 "[ . 1 . 2]" 1
97 1 12 ARG QG 1 14 CYS H . . 4.700 4.523 4.501 4.556 . 0 0 "[ . 1 . 2]" 1
98 1 13 LYS H 1 13 LYS HB2 . . 3.300 3.553 3.549 3.555 0.255 5 0 "[ . 1 . 2]" 1
99 1 13 LYS H 1 13 LYS HB3 . . 3.300 2.833 2.829 2.841 . 0 0 "[ . 1 . 2]" 1
100 1 13 LYS H 1 13 LYS QE . . 3.500 3.544 3.540 3.552 0.052 13 0 "[ . 1 . 2]" 1
101 1 13 LYS H 1 13 LYS QG . . 3.500 1.832 1.827 1.836 . 0 0 "[ . 1 . 2]" 1
102 1 13 LYS HB2 1 14 CYS H . . 3.500 3.680 3.677 3.685 0.185 19 0 "[ . 1 . 2]" 1
103 1 13 LYS HG2 1 14 CYS H . . 3.900 3.515 3.503 3.539 . 0 0 "[ . 1 . 2]" 1
104 1 13 LYS HG3 1 14 CYS H . . 3.900 2.466 2.460 2.478 . 0 0 "[ . 1 . 2]" 1
105 1 14 CYS H 1 14 CYS HB2 . . 3.300 2.167 2.160 2.174 . 0 0 "[ . 1 . 2]" 1
106 1 14 CYS H 1 14 CYS HB3 . . 3.300 3.141 3.135 3.146 . 0 0 "[ . 1 . 2]" 1
107 1 14 CYS H 1 17 PHE H . . 5.000 5.398 5.393 5.407 0.407 1 0 "[ . 1 . 2]" 1
108 1 14 CYS QB 1 16 LEU H . . 4.300 3.193 3.174 3.209 . 0 0 "[ . 1 . 2]" 1
109 1 15 PRO HA 1 16 LEU H . . 3.300 3.536 3.533 3.538 0.238 4 0 "[ . 1 . 2]" 1
110 1 15 PRO HA 1 18 GLY H . . 4.000 2.961 2.945 2.968 . 0 0 "[ . 1 . 2]" 1
111 1 15 PRO HB2 1 16 LEU H . . 3.500 3.267 3.253 3.287 . 0 0 "[ . 1 . 2]" 1
112 1 15 PRO HB2 1 18 GLY H . . 4.700 4.827 4.809 4.834 0.134 5 0 "[ . 1 . 2]" 1
113 1 15 PRO HB3 1 16 LEU H . . 3.950 4.102 4.094 4.113 0.163 19 0 "[ . 1 . 2]" 1
114 1 15 PRO HB3 1 18 GLY H . . 5.000 5.140 5.124 5.147 0.147 7 0 "[ . 1 . 2]" 1
115 1 15 PRO QD 1 16 LEU H . . 3.900 2.604 2.603 2.606 . 0 0 "[ . 1 . 2]" 1
116 1 16 LEU H 1 16 LEU QB . . 3.300 2.933 2.931 2.935 . 0 0 "[ . 1 . 2]" 1
117 1 16 LEU H 1 16 LEU QD . . 3.800 1.929 1.924 1.931 . 0 0 "[ . 1 . 2]" 1
118 1 16 LEU H 1 16 LEU HG . . 3.500 1.793 1.791 1.799 . 0 0 "[ . 1 . 2]" 1
119 1 16 LEU HA 1 17 PHE H . . 3.300 3.568 3.567 3.568 0.268 16 0 "[ . 1 . 2]" 1
120 1 16 LEU HA 1 17 PHE QE . . 4.690 4.851 4.844 4.872 0.182 8 0 "[ . 1 . 2]" 1
121 1 16 LEU HA 1 18 GLY H . . 4.500 4.493 4.482 4.500 . 0 0 "[ . 1 . 2]" 1
122 1 16 LEU QB 1 17 PHE H . . 3.500 2.300 2.293 2.311 . 0 0 "[ . 1 . 2]" 1
123 1 16 LEU QB 1 17 PHE QE . . 4.000 3.591 3.587 3.598 . 0 0 "[ . 1 . 2]" 1
124 1 16 LEU QB 1 18 GLY H . . 4.300 4.194 4.190 4.196 . 0 0 "[ . 1 . 2]" 1
125 1 16 LEU QD 1 17 PHE QE . . 4.300 4.521 4.516 4.525 0.225 1 0 "[ . 1 . 2]" 1
126 1 16 LEU HG 1 17 PHE H . . 3.800 3.239 3.235 3.248 . 0 0 "[ . 1 . 2]" 1
127 1 16 LEU HG 1 18 GLY H . . 4.500 4.616 4.610 4.625 0.125 8 0 "[ . 1 . 2]" 1
128 1 17 PHE H 1 17 PHE HB2 . . 3.200 2.551 2.544 2.556 . 0 0 "[ . 1 . 2]" 1
129 1 17 PHE H 1 17 PHE HB3 . . 3.730 3.683 3.677 3.685 . 0 0 "[ . 1 . 2]" 1
130 1 17 PHE H 1 18 GLY H . . 3.200 2.127 2.118 2.130 . 0 0 "[ . 1 . 2]" 1
131 1 17 PHE HA 1 18 GLY H . . 3.300 3.095 3.089 3.104 . 0 0 "[ . 1 . 2]" 1
132 1 17 PHE HB2 1 17 PHE QE . . 4.500 4.478 4.476 4.480 . 0 0 "[ . 1 . 2]" 1
133 1 17 PHE HB2 1 18 GLY H . . 3.900 3.921 3.909 3.929 0.029 6 0 "[ . 1 . 2]" 1
134 1 17 PHE HB3 1 17 PHE QE . . 4.400 4.371 4.371 4.372 . 0 0 "[ . 1 . 2]" 1
135 1 17 PHE HB3 1 18 GLY H . . 4.300 4.269 4.261 4.272 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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