NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
617430 |
5nda   |
34114 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5nda
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 200
_Distance_constraint_stats_list.Viol_count 584
_Distance_constraint_stats_list.Viol_total 746.907
_Distance_constraint_stats_list.Viol_max 0.101
_Distance_constraint_stats_list.Viol_rms 0.0241
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0093
_Distance_constraint_stats_list.Viol_average_violations_only 0.0639
_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 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 SER 0.724 0.085 19 0 "[ . 1 . 2]"
1 5 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 VAL 1.455 0.076 10 0 "[ . 1 . 2]"
1 7 HIS 3.273 0.096 11 0 "[ . 1 . 2]"
1 8 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 LYS 5.416 0.095 16 0 "[ . 1 . 2]"
1 10 ARG 3.837 0.085 3 0 "[ . 1 . 2]"
1 11 LEU 2.015 0.095 11 0 "[ . 1 . 2]"
1 12 LYS 7.224 0.101 9 0 "[ . 1 . 2]"
1 13 LEU 1.411 0.082 6 0 "[ . 1 . 2]"
1 14 LEU 1.552 0.084 2 0 "[ . 1 . 2]"
1 15 LEU 2.167 0.082 6 0 "[ . 1 . 2]"
1 16 LEU 0.451 0.073 2 0 "[ . 1 . 2]"
1 17 LEU 3.130 0.081 20 0 "[ . 1 . 2]"
1 18 LEU 3.014 0.084 8 0 "[ . 1 . 2]"
1 19 LEU 2.038 0.095 6 0 "[ . 1 . 2]"
1 20 LEU 1.376 0.074 18 0 "[ . 1 . 2]"
1 21 ILE 0.844 0.068 6 0 "[ . 1 . 2]"
1 22 LEU 1.546 0.077 15 0 "[ . 1 . 2]"
1 23 LEU 3.928 0.080 11 0 "[ . 1 . 2]"
1 24 LEU 3.968 0.094 11 0 "[ . 1 . 2]"
1 25 ILE 3.419 0.091 16 0 "[ . 1 . 2]"
1 26 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 GLY 2.717 0.091 16 0 "[ . 1 . 2]"
1 28 ALA 0.024 0.024 20 0 "[ . 1 . 2]"
1 29 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 LEU 0.521 0.076 5 0 "[ . 1 . 2]"
1 31 LEU 0.560 0.081 7 0 "[ . 1 . 2]"
1 32 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 LEU 0.000 0.000 . 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 ILE HA 1 2 PRO HD2 . . 3.330 2.420 2.168 2.627 . 0 0 "[ . 1 . 2]" 1
2 1 1 ILE HA 1 2 PRO HD3 . . 2.590 2.432 2.227 2.571 . 0 0 "[ . 1 . 2]" 1
3 1 4 SER H 1 7 HIS HB2 . . 5.500 3.926 2.451 4.494 . 0 0 "[ . 1 . 2]" 1
4 1 4 SER H 1 7 HIS HB3 . . 5.500 5.179 3.695 5.572 0.072 14 0 "[ . 1 . 2]" 1
5 1 4 SER QB 1 7 HIS H . . 5.340 2.941 2.066 3.853 . 0 0 "[ . 1 . 2]" 1
6 1 4 SER QB 1 7 HIS QB . . 4.760 3.830 2.352 4.845 0.085 19 0 "[ . 1 . 2]" 1
7 1 5 PRO HA 1 8 LEU H . . 4.040 3.261 3.065 3.560 . 0 0 "[ . 1 . 2]" 1
8 1 5 PRO HA 1 8 LEU HB2 . . 3.580 2.637 2.326 3.083 . 0 0 "[ . 1 . 2]" 1
9 1 5 PRO HA 1 8 LEU HB3 . . 4.940 4.267 3.902 4.665 . 0 0 "[ . 1 . 2]" 1
10 1 5 PRO HA 1 8 LEU QD . . 7.600 2.475 2.277 3.115 . 0 0 "[ . 1 . 2]" 1
11 1 5 PRO HD2 1 6 VAL H . . 5.500 3.217 2.941 3.501 . 0 0 "[ . 1 . 2]" 1
12 1 5 PRO HD3 1 6 VAL H . . 5.500 4.204 4.016 4.382 . 0 0 "[ . 1 . 2]" 1
13 1 5 PRO QG 1 6 VAL H . . 5.030 2.769 2.350 2.998 . 0 0 "[ . 1 . 2]" 1
14 1 6 VAL H 1 6 VAL HB . . 4.070 3.237 2.522 3.615 . 0 0 "[ . 1 . 2]" 1
15 1 6 VAL H 1 7 HIS H . . 5.040 2.755 2.592 2.796 . 0 0 "[ . 1 . 2]" 1
16 1 6 VAL HA 1 9 LYS H . . 4.200 3.324 3.215 3.448 . 0 0 "[ . 1 . 2]" 1
17 1 6 VAL HA 1 9 LYS HB2 . . 3.480 2.721 2.361 3.100 . 0 0 "[ . 1 . 2]" 1
18 1 6 VAL HA 1 9 LYS HB3 . . 3.480 2.843 2.452 3.553 0.073 19 0 "[ . 1 . 2]" 1
19 1 6 VAL HA 1 9 LYS HD2 . . 5.500 5.546 5.295 5.576 0.076 10 0 "[ . 1 . 2]" 1
20 1 6 VAL HA 1 9 LYS HD3 . . 5.500 4.552 3.919 4.864 . 0 0 "[ . 1 . 2]" 1
21 1 6 VAL HA 1 10 ARG H . . 4.660 3.931 3.823 4.030 . 0 0 "[ . 1 . 2]" 1
22 1 6 VAL HB 1 7 HIS H . . 4.720 3.599 2.593 4.177 . 0 0 "[ . 1 . 2]" 1
23 1 6 VAL MG1 1 7 HIS H . . 6.520 3.969 2.433 4.251 . 0 0 "[ . 1 . 2]" 1
24 1 6 VAL MG2 1 7 HIS H . . 6.520 2.956 2.347 3.951 . 0 0 "[ . 1 . 2]" 1
25 1 7 HIS H 1 7 HIS HD2 . . 5.500 4.173 3.055 5.207 . 0 0 "[ . 1 . 2]" 1
26 1 7 HIS H 1 7 HIS HE1 . . 5.500 4.958 4.412 5.575 0.075 5 0 "[ . 1 . 2]" 1
27 1 7 HIS HA 1 7 HIS HD2 . . 5.340 3.750 2.198 4.924 . 0 0 "[ . 1 . 2]" 1
28 1 7 HIS HA 1 7 HIS HE1 . . 5.500 5.235 4.547 5.596 0.096 11 0 "[ . 1 . 2]" 1
29 1 7 HIS HA 1 8 LEU QD . . 7.600 4.862 4.467 5.460 . 0 0 "[ . 1 . 2]" 1
30 1 7 HIS HA 1 9 LYS H . . 4.350 4.385 4.266 4.423 0.073 13 0 "[ . 1 . 2]" 1
31 1 7 HIS HA 1 10 ARG H . . 4.140 3.261 3.014 3.505 . 0 0 "[ . 1 . 2]" 1
32 1 7 HIS HA 1 10 ARG HB2 . . 3.920 2.899 2.143 3.909 . 0 0 "[ . 1 . 2]" 1
33 1 7 HIS HA 1 10 ARG HB3 . . 3.920 3.126 2.191 3.991 0.071 15 0 "[ . 1 . 2]" 1
34 1 7 HIS HA 1 10 ARG HD2 . . 5.500 4.702 3.689 5.574 0.074 7 0 "[ . 1 . 2]" 1
35 1 7 HIS HA 1 10 ARG HD3 . . 5.500 4.719 2.611 5.585 0.085 3 0 "[ . 1 . 2]" 1
36 1 7 HIS HA 1 10 ARG QG . . 6.380 4.071 3.385 5.015 . 0 0 "[ . 1 . 2]" 1
37 1 7 HIS HA 1 11 LEU H . . 4.450 4.173 3.888 4.446 . 0 0 "[ . 1 . 2]" 1
38 1 7 HIS QB 1 8 LEU H . . 3.960 2.555 2.341 2.885 . 0 0 "[ . 1 . 2]" 1
39 1 7 HIS HB2 1 8 LEU H . . 4.510 2.632 2.370 3.210 . 0 0 "[ . 1 . 2]" 1
40 1 7 HIS HB3 1 8 LEU H . . 4.510 3.628 3.269 3.965 . 0 0 "[ . 1 . 2]" 1
41 1 8 LEU H 1 8 LEU HB2 . . 3.110 2.452 2.297 2.661 . 0 0 "[ . 1 . 2]" 1
42 1 8 LEU H 1 8 LEU HB3 . . 3.700 3.611 3.570 3.680 . 0 0 "[ . 1 . 2]" 1
43 1 9 LYS H 1 9 LYS HB2 . . 3.520 2.234 2.089 2.313 . 0 0 "[ . 1 . 2]" 1
44 1 9 LYS H 1 9 LYS QB . . 3.060 2.154 2.068 2.193 . 0 0 "[ . 1 . 2]" 1
45 1 9 LYS H 1 9 LYS HB3 . . 3.520 2.891 2.706 3.395 . 0 0 "[ . 1 . 2]" 1
46 1 9 LYS H 1 9 LYS HD2 . . 4.540 4.227 3.382 4.606 0.066 18 0 "[ . 1 . 2]" 1
47 1 9 LYS H 1 9 LYS QD . . 3.870 3.705 2.810 3.945 0.075 4 0 "[ . 1 . 2]" 1
48 1 9 LYS H 1 9 LYS HD3 . . 4.540 4.159 2.995 4.515 . 0 0 "[ . 1 . 2]" 1
49 1 9 LYS H 1 9 LYS QE . . 6.380 5.514 3.242 5.852 . 0 0 "[ . 1 . 2]" 1
50 1 9 LYS H 1 9 LYS QZ . . 5.730 5.657 4.241 5.825 0.095 16 0 "[ . 1 . 2]" 1
51 1 9 LYS HA 1 9 LYS QD . . 3.910 2.377 2.181 2.821 . 0 0 "[ . 1 . 2]" 1
52 1 9 LYS HA 1 9 LYS QZ . . 6.480 4.053 3.788 4.677 . 0 0 "[ . 1 . 2]" 1
53 1 9 LYS HA 1 12 LYS H . . 3.420 3.489 3.473 3.498 0.078 3 0 "[ . 1 . 2]" 1
54 1 9 LYS QB 1 9 LYS QD . . 3.140 2.251 2.114 2.649 . 0 0 "[ . 1 . 2]" 1
55 1 10 ARG H 1 10 ARG HB2 . . 3.390 2.260 2.041 2.495 . 0 0 "[ . 1 . 2]" 1
56 1 10 ARG H 1 10 ARG QB . . 2.960 2.125 2.015 2.223 . 0 0 "[ . 1 . 2]" 1
57 1 10 ARG H 1 10 ARG HB3 . . 3.390 2.886 2.248 3.474 0.084 10 0 "[ . 1 . 2]" 1
58 1 10 ARG H 1 10 ARG HD2 . . 5.500 4.455 3.228 5.585 0.085 9 0 "[ . 1 . 2]" 1
59 1 10 ARG H 1 10 ARG HD3 . . 5.500 4.852 3.413 5.580 0.080 20 0 "[ . 1 . 2]" 1
60 1 10 ARG H 1 10 ARG HE . . 5.500 5.338 4.882 5.581 0.081 7 0 "[ . 1 . 2]" 1
61 1 10 ARG H 1 11 LEU H . . 3.080 2.846 2.756 2.938 . 0 0 "[ . 1 . 2]" 1
62 1 10 ARG HA 1 10 ARG HD2 . . 5.500 3.710 2.144 4.826 . 0 0 "[ . 1 . 2]" 1
63 1 10 ARG HA 1 10 ARG HD3 . . 5.500 4.182 3.167 4.939 . 0 0 "[ . 1 . 2]" 1
64 1 10 ARG HA 1 10 ARG HE . . 5.500 4.249 2.525 5.497 . 0 0 "[ . 1 . 2]" 1
65 1 10 ARG HA 1 13 LEU QB . . 3.530 2.397 2.231 2.565 . 0 0 "[ . 1 . 2]" 1
66 1 10 ARG HA 1 14 LEU MD1 . . 5.650 5.710 5.552 5.734 0.084 2 0 "[ . 1 . 2]" 1
67 1 10 ARG QB 1 10 ARG HE . . 4.840 3.436 2.189 4.408 . 0 0 "[ . 1 . 2]" 1
68 1 10 ARG HB2 1 10 ARG HE . . 5.500 3.895 3.043 4.781 . 0 0 "[ . 1 . 2]" 1
69 1 10 ARG HB3 1 10 ARG HE . . 5.500 3.988 2.211 5.167 . 0 0 "[ . 1 . 2]" 1
70 1 11 LEU H 1 12 LYS H . . 2.400 2.489 2.483 2.495 0.095 11 0 "[ . 1 . 2]" 1
71 1 11 LEU HA 1 14 LEU H . . 3.700 3.564 3.331 3.749 0.049 1 0 "[ . 1 . 2]" 1
72 1 11 LEU QD 1 12 LYS H . . 7.600 4.041 3.354 4.361 . 0 0 "[ . 1 . 2]" 1
73 1 12 LYS H 1 12 LYS HB2 . . 3.390 2.218 2.144 2.287 . 0 0 "[ . 1 . 2]" 1
74 1 12 LYS H 1 12 LYS QB . . 2.930 2.193 2.124 2.258 . 0 0 "[ . 1 . 2]" 1
75 1 12 LYS H 1 12 LYS HB3 . . 3.390 3.461 3.438 3.473 0.083 19 0 "[ . 1 . 2]" 1
76 1 12 LYS H 1 12 LYS HD2 . . 4.510 3.521 2.702 4.596 0.086 3 0 "[ . 1 . 2]" 1
77 1 12 LYS H 1 12 LYS QD . . 3.690 2.942 2.672 3.386 . 0 0 "[ . 1 . 2]" 1
78 1 12 LYS H 1 12 LYS HD3 . . 4.510 3.929 3.067 4.574 0.064 18 0 "[ . 1 . 2]" 1
79 1 12 LYS H 1 12 LYS QE . . 6.380 3.581 2.090 4.673 . 0 0 "[ . 1 . 2]" 1
80 1 12 LYS H 1 12 LYS QZ . . 3.470 3.555 3.537 3.571 0.101 9 0 "[ . 1 . 2]" 1
81 1 12 LYS H 1 13 LEU H . . 3.140 2.524 2.245 2.783 . 0 0 "[ . 1 . 2]" 1
82 1 12 LYS HA 1 12 LYS HD2 . . 5.500 3.216 2.784 3.596 . 0 0 "[ . 1 . 2]" 1
83 1 12 LYS HA 1 12 LYS QD . . 4.760 2.619 2.092 3.348 . 0 0 "[ . 1 . 2]" 1
84 1 12 LYS HA 1 12 LYS HD3 . . 5.500 3.280 2.106 4.084 . 0 0 "[ . 1 . 2]" 1
85 1 12 LYS HA 1 12 LYS QZ . . 6.480 2.938 1.854 4.121 . 0 0 "[ . 1 . 2]" 1
86 1 12 LYS HA 1 15 LEU H . . 3.760 3.364 3.247 3.594 . 0 0 "[ . 1 . 2]" 1
87 1 12 LYS HA 1 15 LEU QB . . 4.890 2.641 2.289 3.037 . 0 0 "[ . 1 . 2]" 1
88 1 12 LYS HA 1 15 LEU QD . . 7.600 3.155 2.460 4.038 . 0 0 "[ . 1 . 2]" 1
89 1 12 LYS HA 1 15 LEU HG . . 5.040 4.281 3.343 5.101 0.061 2 0 "[ . 1 . 2]" 1
90 1 12 LYS HA 1 16 LEU H . . 4.070 3.963 3.774 4.139 0.069 6 0 "[ . 1 . 2]" 1
91 1 13 LEU H 1 13 LEU HB2 . . 3.390 2.560 2.436 2.625 . 0 0 "[ . 1 . 2]" 1
92 1 13 LEU H 1 13 LEU QB . . 2.840 2.223 2.205 2.243 . 0 0 "[ . 1 . 2]" 1
93 1 13 LEU H 1 13 LEU HB3 . . 3.390 2.445 2.393 2.551 . 0 0 "[ . 1 . 2]" 1
94 1 13 LEU H 1 14 LEU H . . 2.800 2.697 2.623 2.805 0.005 9 0 "[ . 1 . 2]" 1
95 1 13 LEU H 1 15 LEU H . . 4.070 4.140 4.122 4.152 0.082 6 0 "[ . 1 . 2]" 1
96 1 13 LEU HA 1 13 LEU QB . . 2.590 2.364 2.354 2.377 . 0 0 "[ . 1 . 2]" 1
97 1 14 LEU H 1 14 LEU HB2 . . 3.170 2.403 2.337 2.463 . 0 0 "[ . 1 . 2]" 1
98 1 14 LEU H 1 14 LEU HB3 . . 3.170 2.497 2.475 2.592 . 0 0 "[ . 1 . 2]" 1
99 1 14 LEU H 1 14 LEU MD1 . . 5.840 4.159 4.101 4.214 . 0 0 "[ . 1 . 2]" 1
100 1 14 LEU H 1 15 LEU H . . 3.050 2.771 2.651 2.890 . 0 0 "[ . 1 . 2]" 1
101 1 14 LEU HA 1 14 LEU MD1 . . 4.130 3.559 3.520 3.609 . 0 0 "[ . 1 . 2]" 1
102 1 14 LEU HA 1 14 LEU MD2 . . 3.820 3.409 3.321 3.480 . 0 0 "[ . 1 . 2]" 1
103 1 15 LEU H 1 15 LEU HG . . 4.320 3.374 2.398 4.402 0.082 15 0 "[ . 1 . 2]" 1
104 1 15 LEU HG 1 16 LEU H . . 4.790 4.330 3.464 4.863 0.073 2 0 "[ . 1 . 2]" 1
105 1 16 LEU H 1 16 LEU HA . . 2.860 2.855 2.831 2.895 0.035 9 0 "[ . 1 . 2]" 1
106 1 16 LEU H 1 17 LEU H . . 2.800 2.738 2.584 2.835 0.035 2 0 "[ . 1 . 2]" 1
107 1 17 LEU H 1 17 LEU HA . . 2.740 2.817 2.808 2.821 0.081 20 0 "[ . 1 . 2]" 1
108 1 17 LEU H 1 17 LEU QB . . 3.840 2.207 2.118 2.356 . 0 0 "[ . 1 . 2]" 1
109 1 17 LEU H 1 18 LEU H . . 2.770 2.763 2.706 2.817 0.047 15 0 "[ . 1 . 2]" 1
110 1 17 LEU HA 1 20 LEU H . . 3.170 3.239 3.233 3.244 0.074 18 0 "[ . 1 . 2]" 1
111 1 17 LEU QB 1 18 LEU H . . 4.120 2.668 2.476 2.805 . 0 0 "[ . 1 . 2]" 1
112 1 18 LEU H 1 18 LEU HA . . 2.740 2.805 2.796 2.820 0.080 2 0 "[ . 1 . 2]" 1
113 1 18 LEU H 1 18 LEU QB . . 3.900 2.163 2.111 2.449 . 0 0 "[ . 1 . 2]" 1
114 1 18 LEU H 1 18 LEU HG . . 4.170 3.978 2.340 4.254 0.084 8 0 "[ . 1 . 2]" 1
115 1 18 LEU H 1 19 LEU H . . 2.990 2.711 2.665 2.781 . 0 0 "[ . 1 . 2]" 1
116 1 18 LEU HA 1 18 LEU HG . . 3.480 3.094 2.332 3.289 . 0 0 "[ . 1 . 2]" 1
117 1 18 LEU QB 1 19 LEU H . . 4.740 2.535 2.319 2.610 . 0 0 "[ . 1 . 2]" 1
118 1 18 LEU HG 1 19 LEU H . . 4.600 3.762 3.366 4.657 0.057 16 0 "[ . 1 . 2]" 1
119 1 19 LEU H 1 19 LEU HA . . 2.930 2.829 2.818 2.842 . 0 0 "[ . 1 . 2]" 1
120 1 19 LEU H 1 19 LEU HB2 . . 2.830 2.526 2.455 2.586 . 0 0 "[ . 1 . 2]" 1
121 1 19 LEU H 1 19 LEU HB3 . . 3.390 2.420 2.397 2.446 . 0 0 "[ . 1 . 2]" 1
122 1 19 LEU H 1 20 LEU H . . 2.900 2.759 2.721 2.829 . 0 0 "[ . 1 . 2]" 1
123 1 19 LEU HA 1 19 LEU HB2 . . 2.460 2.384 2.364 2.401 . 0 0 "[ . 1 . 2]" 1
124 1 19 LEU HA 1 19 LEU HB3 . . 2.860 2.954 2.952 2.955 0.095 6 0 "[ . 1 . 2]" 1
125 1 20 LEU H 1 20 LEU HA . . 2.930 2.846 2.821 2.862 . 0 0 "[ . 1 . 2]" 1
126 1 20 LEU H 1 20 LEU HB2 . . 3.020 2.517 2.444 2.586 . 0 0 "[ . 1 . 2]" 1
127 1 20 LEU H 1 20 LEU QB . . 2.540 2.217 2.185 2.246 . 0 0 "[ . 1 . 2]" 1
128 1 20 LEU H 1 20 LEU HB3 . . 3.020 2.464 2.423 2.513 . 0 0 "[ . 1 . 2]" 1
129 1 20 LEU HA 1 20 LEU HB2 . . 2.680 2.449 2.415 2.463 . 0 0 "[ . 1 . 2]" 1
130 1 21 ILE H 1 21 ILE HB . . 2.990 2.385 2.311 2.444 . 0 0 "[ . 1 . 2]" 1
131 1 21 ILE H 1 21 ILE MD . . 5.340 3.463 3.325 3.669 . 0 0 "[ . 1 . 2]" 1
132 1 21 ILE HA 1 24 LEU H . . 3.550 3.322 3.224 3.449 . 0 0 "[ . 1 . 2]" 1
133 1 21 ILE HA 1 24 LEU HG . . 4.850 4.650 3.889 4.918 0.068 6 0 "[ . 1 . 2]" 1
134 1 21 ILE HB 1 22 LEU H . . 3.270 2.775 2.708 2.865 . 0 0 "[ . 1 . 2]" 1
135 1 21 ILE MD 1 22 LEU H . . 6.090 4.758 4.593 4.910 . 0 0 "[ . 1 . 2]" 1
136 1 21 ILE QG 1 22 LEU H . . 6.380 4.233 4.157 4.281 . 0 0 "[ . 1 . 2]" 1
137 1 22 LEU H 1 22 LEU HA . . 2.830 2.833 2.811 2.844 0.014 17 0 "[ . 1 . 2]" 1
138 1 22 LEU H 1 22 LEU HB2 . . 2.960 2.446 2.363 2.495 . 0 0 "[ . 1 . 2]" 1
139 1 22 LEU H 1 22 LEU HB3 . . 3.240 2.531 2.498 2.583 . 0 0 "[ . 1 . 2]" 1
140 1 22 LEU H 1 23 LEU H . . 3.050 2.750 2.685 2.813 . 0 0 "[ . 1 . 2]" 1
141 1 22 LEU HA 1 22 LEU HB2 . . 2.550 2.485 2.477 2.493 . 0 0 "[ . 1 . 2]" 1
142 1 22 LEU HB2 1 23 LEU H . . 3.670 3.743 3.733 3.747 0.077 15 0 "[ . 1 . 2]" 1
143 1 22 LEU HB3 1 23 LEU H . . 3.700 2.414 2.378 2.467 . 0 0 "[ . 1 . 2]" 1
144 1 23 LEU H 1 23 LEU HA . . 2.830 2.820 2.793 2.839 0.009 15 0 "[ . 1 . 2]" 1
145 1 23 LEU H 1 23 LEU HB2 . . 3.240 2.423 2.364 2.548 . 0 0 "[ . 1 . 2]" 1
146 1 23 LEU H 1 23 LEU HB3 . . 3.240 2.466 2.380 2.541 . 0 0 "[ . 1 . 2]" 1
147 1 23 LEU H 1 23 LEU HG . . 4.320 4.391 4.388 4.396 0.076 19 0 "[ . 1 . 2]" 1
148 1 23 LEU H 1 24 LEU H . . 2.960 2.763 2.699 2.885 . 0 0 "[ . 1 . 2]" 1
149 1 23 LEU HA 1 23 LEU QB . . 2.630 2.355 2.340 2.364 . 0 0 "[ . 1 . 2]" 1
150 1 23 LEU HA 1 23 LEU HG . . 3.730 2.637 2.392 3.722 . 0 0 "[ . 1 . 2]" 1
151 1 23 LEU HA 1 24 LEU H . . 3.520 3.572 3.559 3.600 0.080 11 0 "[ . 1 . 2]" 1
152 1 23 LEU QB 1 24 LEU H . . 3.610 2.672 2.605 2.750 . 0 0 "[ . 1 . 2]" 1
153 1 24 LEU H 1 24 LEU HB2 . . 3.300 2.178 2.093 2.224 . 0 0 "[ . 1 . 2]" 1
154 1 24 LEU H 1 24 LEU QB . . 2.880 2.113 2.074 2.138 . 0 0 "[ . 1 . 2]" 1
155 1 24 LEU H 1 24 LEU HB3 . . 3.300 2.944 2.740 3.394 0.094 11 0 "[ . 1 . 2]" 1
156 1 24 LEU H 1 24 LEU HG . . 4.170 4.058 2.687 4.231 0.061 3 0 "[ . 1 . 2]" 1
157 1 24 LEU H 1 25 ILE H . . 2.990 2.748 2.622 2.848 . 0 0 "[ . 1 . 2]" 1
158 1 24 LEU H 1 26 LEU H . . 4.380 3.934 3.854 4.060 . 0 0 "[ . 1 . 2]" 1
159 1 24 LEU HA 1 27 GLY H . . 4.450 3.730 3.541 3.964 . 0 0 "[ . 1 . 2]" 1
160 1 24 LEU QB 1 25 ILE H . . 2.990 2.396 2.244 2.673 . 0 0 "[ . 1 . 2]" 1
161 1 24 LEU HB2 1 25 ILE H . . 3.450 3.312 2.610 3.517 0.067 3 0 "[ . 1 . 2]" 1
162 1 24 LEU HB3 1 25 ILE H . . 3.450 2.561 2.271 3.285 . 0 0 "[ . 1 . 2]" 1
163 1 24 LEU HG 1 25 ILE H . . 5.160 4.872 4.689 5.116 . 0 0 "[ . 1 . 2]" 1
164 1 25 ILE H 1 25 ILE HA . . 2.860 2.864 2.847 2.878 0.018 16 0 "[ . 1 . 2]" 1
165 1 25 ILE H 1 25 ILE HB . . 3.050 2.422 2.307 2.570 . 0 0 "[ . 1 . 2]" 1
166 1 25 ILE H 1 25 ILE MD . . 5.680 3.394 3.186 3.618 . 0 0 "[ . 1 . 2]" 1
167 1 25 ILE H 1 26 LEU H . . 3.210 2.710 2.651 2.775 . 0 0 "[ . 1 . 2]" 1
168 1 25 ILE HA 1 25 ILE HB . . 3.020 3.056 3.042 3.062 0.042 5 0 "[ . 1 . 2]" 1
169 1 25 ILE HA 1 27 GLY H . . 3.330 3.416 3.407 3.421 0.091 16 0 "[ . 1 . 2]" 1
170 1 25 ILE HA 1 28 ALA H . . 3.300 2.986 2.688 3.324 0.024 20 0 "[ . 1 . 2]" 1
171 1 25 ILE HA 1 28 ALA MB . . 4.410 2.791 2.244 3.489 . 0 0 "[ . 1 . 2]" 1
172 1 25 ILE HB 1 26 LEU H . . 3.390 3.059 2.855 3.275 . 0 0 "[ . 1 . 2]" 1
173 1 25 ILE MD 1 26 LEU H . . 6.520 4.863 4.755 5.046 . 0 0 "[ . 1 . 2]" 1
174 1 25 ILE QG 1 26 LEU H . . 6.380 4.319 4.146 4.457 . 0 0 "[ . 1 . 2]" 1
175 1 26 LEU H 1 26 LEU HB2 . . 3.580 2.347 2.095 2.508 . 0 0 "[ . 1 . 2]" 1
176 1 26 LEU H 1 26 LEU QB . . 2.870 2.172 2.067 2.245 . 0 0 "[ . 1 . 2]" 1
177 1 26 LEU H 1 26 LEU HB3 . . 3.580 2.722 2.477 3.180 . 0 0 "[ . 1 . 2]" 1
178 1 26 LEU H 1 27 GLY H . . 3.360 2.680 2.613 2.736 . 0 0 "[ . 1 . 2]" 1
179 1 26 LEU QB 1 27 GLY H . . 3.850 3.208 3.051 3.278 . 0 0 "[ . 1 . 2]" 1
180 1 26 LEU HB2 1 27 GLY H . . 4.420 4.107 3.787 4.282 . 0 0 "[ . 1 . 2]" 1
181 1 26 LEU HB3 1 27 GLY H . . 4.420 3.362 3.197 3.556 . 0 0 "[ . 1 . 2]" 1
182 1 27 GLY H 1 28 ALA H . . 5.160 2.379 2.213 2.605 . 0 0 "[ . 1 . 2]" 1
183 1 27 GLY QA 1 30 LEU QB . . 6.160 3.325 2.163 4.349 . 0 0 "[ . 1 . 2]" 1
184 1 27 GLY QA 1 31 LEU H . . 5.190 4.993 4.336 5.271 0.081 7 0 "[ . 1 . 2]" 1
185 1 27 GLY HA2 1 30 LEU H . . 5.500 3.590 3.269 3.833 . 0 0 "[ . 1 . 2]" 1
186 1 27 GLY HA2 1 30 LEU HG . . 5.500 3.199 2.364 4.177 . 0 0 "[ . 1 . 2]" 1
187 1 27 GLY HA3 1 30 LEU H . . 5.500 4.665 4.451 5.011 . 0 0 "[ . 1 . 2]" 1
188 1 27 GLY HA3 1 30 LEU HG . . 5.500 4.823 3.997 5.576 0.076 5 0 "[ . 1 . 2]" 1
189 1 28 ALA HA 1 31 LEU H . . 5.500 3.546 3.232 3.856 . 0 0 "[ . 1 . 2]" 1
190 1 28 ALA MB 1 29 LEU H . . 5.680 2.501 2.256 2.742 . 0 0 "[ . 1 . 2]" 1
191 1 29 LEU H 1 29 LEU HG . . 5.280 3.735 2.210 4.514 . 0 0 "[ . 1 . 2]" 1
192 1 29 LEU HA 1 32 GLY H . . 5.130 3.339 2.747 3.977 . 0 0 "[ . 1 . 2]" 1
193 1 30 LEU H 1 30 LEU HG . . 5.500 2.896 2.195 4.434 . 0 0 "[ . 1 . 2]" 1
194 1 30 LEU H 1 31 LEU H . . 5.160 2.499 2.213 2.759 . 0 0 "[ . 1 . 2]" 1
195 1 30 LEU HA 1 30 LEU HG . . 4.110 3.368 2.950 3.825 . 0 0 "[ . 1 . 2]" 1
196 1 30 LEU QB 1 31 LEU H . . 6.380 3.227 2.752 3.947 . 0 0 "[ . 1 . 2]" 1
197 1 30 LEU HG 1 31 LEU H . . 5.500 4.480 3.515 5.540 0.040 19 0 "[ . 1 . 2]" 1
198 1 31 LEU H 1 31 LEU QB . . 3.680 2.396 2.240 3.062 . 0 0 "[ . 1 . 2]" 1
199 1 31 LEU H 1 32 GLY H . . 5.130 2.099 1.921 2.380 . 0 0 "[ . 1 . 2]" 1
200 1 33 LEU H 1 33 LEU QD . . 5.150 3.728 2.884 4.104 . 0 0 "[ . 1 . 2]" 1
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