NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
640817 |
6mbm   |
30509 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6mbm
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 190
_Distance_constraint_stats_list.Viol_count 205
_Distance_constraint_stats_list.Viol_total 198.129
_Distance_constraint_stats_list.Viol_max 0.696
_Distance_constraint_stats_list.Viol_rms 0.0459
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0104
_Distance_constraint_stats_list.Viol_average_violations_only 0.0966
_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 TRP 0.683 0.104 3 0 "[ . 1]"
1 3 ALA 0.356 0.053 1 0 "[ . 1]"
1 4 VAL 1.640 0.146 5 0 "[ . 1]"
1 5 ARG 3.202 0.696 3 1 "[ + . 1]"
1 6 ILE 1.156 0.213 6 0 "[ . 1]"
1 7 ILE 0.117 0.037 9 0 "[ . 1]"
1 8 ARG 0.515 0.062 2 0 "[ . 1]"
1 9 LYS 1.717 0.112 6 0 "[ . 1]"
1 10 PHE 0.281 0.107 5 0 "[ . 1]"
1 11 ILE 4.059 0.159 1 0 "[ . 1]"
1 12 LYS 6.232 0.647 4 3 "[ - +* 1]"
1 13 GLY 0.000 0.000 . 0 "[ . 1]"
1 14 PHE 5.081 0.293 1 0 "[ . 1]"
1 15 ILE 2.006 0.293 1 0 "[ . 1]"
1 16 SER 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 2 TRP H 1 2 TRP HA 2.200 . 2.800 2.743 2.250 2.904 0.104 3 0 "[ . 1]" 1
2 1 2 TRP HA 1 4 VAL H 2.700 . 3.600 3.397 3.085 3.662 0.062 4 0 "[ . 1]" 1
3 1 2 TRP HA 1 5 ARG H 2.700 . 3.600 3.546 3.395 3.631 0.031 10 0 "[ . 1]" 1
4 1 2 TRP HH2 1 2 TRP HZ3 2.000 . 2.500 2.438 2.436 2.439 . 0 0 "[ . 1]" 1
5 1 3 ALA H 1 3 ALA MB 2.900 . 3.900 2.276 2.255 2.339 . 0 0 "[ . 1]" 1
6 1 3 ALA HA 1 3 ALA MB 2.200 . 2.700 2.115 2.110 2.124 . 0 0 "[ . 1]" 1
7 1 3 ALA HA 1 4 VAL H 3.000 . 4.100 3.387 3.343 3.442 . 0 0 "[ . 1]" 1
8 1 3 ALA HA 1 6 ILE MD 2.800 . 3.800 2.153 1.835 3.350 . 0 0 "[ . 1]" 1
9 1 3 ALA MB 1 4 VAL H 2.900 . 3.900 3.102 2.885 3.172 . 0 0 "[ . 1]" 1
10 1 3 ALA MB 1 4 VAL HA 3.000 . 4.100 4.029 3.994 4.052 . 0 0 "[ . 1]" 1
11 1 3 ALA MB 1 6 ILE H 3.100 . 4.300 4.042 3.948 4.163 . 0 0 "[ . 1]" 1
12 1 3 ALA MB 1 6 ILE QG 2.400 . 3.000 3.036 3.004 3.053 0.053 1 0 "[ . 1]" 1
13 1 4 VAL H 1 4 VAL HA 3.000 . 4.200 2.810 2.784 2.843 . 0 0 "[ . 1]" 1
14 1 4 VAL H 1 4 VAL HB 2.900 . 4.000 2.531 2.404 2.693 . 0 0 "[ . 1]" 1
15 1 4 VAL HA 1 4 VAL HB 2.800 . 3.400 3.024 3.017 3.028 . 0 0 "[ . 1]" 1
16 1 4 VAL HA 1 4 VAL MG1 2.200 . 2.700 2.352 2.274 2.438 . 0 0 "[ . 1]" 1
17 1 4 VAL HA 1 4 VAL MG2 2.500 . 2.800 2.399 2.311 2.497 . 0 0 "[ . 1]" 1
18 1 4 VAL HA 1 5 ARG H 3.200 . 4.500 3.487 3.469 3.535 . 0 0 "[ . 1]" 1
19 1 4 VAL HA 1 7 ILE H 3.100 . 4.300 3.200 2.934 3.332 . 0 0 "[ . 1]" 1
20 1 4 VAL HA 1 7 ILE MD 2.700 . 3.100 2.112 2.007 2.207 . 0 0 "[ . 1]" 1
21 1 4 VAL HA 1 8 ARG H 3.400 . 4.900 4.511 4.151 4.795 . 0 0 "[ . 1]" 1
22 1 4 VAL HB 1 4 VAL MG1 2.100 . 2.700 2.114 2.113 2.116 . 0 0 "[ . 1]" 1
23 1 4 VAL HB 1 4 VAL MG2 2.100 . 2.700 2.124 2.123 2.126 . 0 0 "[ . 1]" 1
24 1 4 VAL MG1 1 4 VAL MG2 1.600 . 1.900 2.042 2.036 2.046 0.146 5 0 "[ . 1]" 1
25 1 4 VAL MG1 1 5 ARG HA 3.200 . 4.500 3.754 3.560 3.989 . 0 0 "[ . 1]" 1
26 1 4 VAL MG1 1 7 ILE HB 2.600 . 3.300 3.240 2.928 3.337 0.037 9 0 "[ . 1]" 1
27 1 5 ARG H 1 5 ARG HA 2.900 . 3.900 2.843 2.816 2.859 . 0 0 "[ . 1]" 1
28 1 5 ARG HA 1 5 ARG QB 2.100 . 2.500 2.374 2.304 2.446 . 0 0 "[ . 1]" 1
29 1 5 ARG HA 1 5 ARG HD3 2.800 . 3.600 2.554 1.964 3.849 0.249 8 0 "[ . 1]" 1
30 1 5 ARG HA 1 5 ARG QG 2.700 . 3.300 2.901 2.430 3.134 . 0 0 "[ . 1]" 1
31 1 5 ARG HA 1 8 ARG H 2.900 . 4.000 2.988 2.805 3.296 . 0 0 "[ . 1]" 1
32 1 5 ARG HA 1 8 ARG HG2 2.300 . 2.900 2.669 2.442 2.954 0.054 1 0 "[ . 1]" 1
33 1 5 ARG QB 1 5 ARG HD2 2.500 . 3.300 2.746 2.424 3.333 0.033 6 0 "[ . 1]" 1
34 1 5 ARG QB 1 5 ARG QD 2.200 . 2.800 2.389 2.193 2.837 0.037 3 0 "[ . 1]" 1
35 1 5 ARG QB 1 5 ARG HD3 2.200 . 2.800 2.766 2.224 3.496 0.696 3 1 "[ + . 1]" 1
36 1 5 ARG QB 1 5 ARG HG2 2.300 . 3.000 2.314 2.160 2.411 . 0 0 "[ . 1]" 1
37 1 5 ARG QB 1 5 ARG QG 2.300 . 2.900 1.998 1.983 2.009 . 0 0 "[ . 1]" 1
38 1 5 ARG QB 1 5 ARG HG3 2.300 . 2.900 2.201 2.151 2.365 . 0 0 "[ . 1]" 1
39 1 5 ARG QD 1 5 ARG HG3 2.200 . 2.800 2.302 2.157 2.358 . 0 0 "[ . 1]" 1
40 1 5 ARG HD2 1 5 ARG HG2 2.200 . 2.800 2.910 2.419 3.016 0.216 7 0 "[ . 1]" 1
41 1 5 ARG HD2 1 5 ARG QG 2.400 . 3.100 2.300 2.157 2.357 . 0 0 "[ . 1]" 1
42 1 5 ARG HD3 1 5 ARG HG3 2.400 . 3.100 2.913 2.429 3.020 . 0 0 "[ . 1]" 1
43 1 6 ILE H 1 6 ILE HB 2.600 . 3.400 2.347 2.236 2.586 . 0 0 "[ . 1]" 1
44 1 6 ILE H 1 6 ILE MG 3.000 . 4.100 3.697 3.645 3.783 . 0 0 "[ . 1]" 1
45 1 6 ILE H 1 7 ILE H 3.200 . 4.500 2.518 2.445 2.586 . 0 0 "[ . 1]" 1
46 1 6 ILE HA 1 6 ILE HB 2.400 . 3.100 3.017 3.003 3.026 . 0 0 "[ . 1]" 1
47 1 6 ILE HA 1 6 ILE MD 2.500 . 3.100 2.494 2.216 3.313 0.213 6 0 "[ . 1]" 1
48 1 6 ILE HA 1 6 ILE QG 3.000 . 3.600 2.565 2.346 2.639 . 0 0 "[ . 1]" 1
49 1 6 ILE HA 1 6 ILE MG 2.300 . 2.800 2.554 2.332 2.646 . 0 0 "[ . 1]" 1
50 1 6 ILE HA 1 9 LYS H 2.900 . 3.900 3.016 2.957 3.092 . 0 0 "[ . 1]" 1
51 1 6 ILE HA 1 9 LYS QD 2.900 . 4.000 4.036 4.011 4.048 0.048 8 0 "[ . 1]" 1
52 1 6 ILE HA 1 10 PHE H 3.200 . 4.500 4.436 4.336 4.520 0.020 5 0 "[ . 1]" 1
53 1 6 ILE HB 1 6 ILE MD 2.200 . 2.800 2.636 2.584 2.805 0.005 2 0 "[ . 1]" 1
54 1 6 ILE HB 1 6 ILE MG 1.900 . 2.400 2.123 2.120 2.129 . 0 0 "[ . 1]" 1
55 1 6 ILE HB 1 7 ILE H 2.400 . 3.100 2.745 2.653 2.829 . 0 0 "[ . 1]" 1
56 1 6 ILE QG 1 6 ILE MG 2.800 . 3.400 2.198 2.088 2.611 . 0 0 "[ . 1]" 1
57 1 6 ILE MG 1 7 ILE H 2.800 . 3.800 3.193 3.041 3.647 . 0 0 "[ . 1]" 1
58 1 6 ILE MG 1 9 LYS H 3.100 . 4.300 4.221 4.194 4.242 . 0 0 "[ . 1]" 1
59 1 7 ILE H 1 7 ILE HA 3.000 . 4.100 2.835 2.814 2.853 . 0 0 "[ . 1]" 1
60 1 7 ILE H 1 7 ILE MD 2.800 . 3.800 1.974 1.891 2.031 . 0 0 "[ . 1]" 1
61 1 7 ILE H 1 8 ARG H 3.000 . 4.100 2.570 2.481 2.649 . 0 0 "[ . 1]" 1
62 1 7 ILE HA 1 7 ILE HB 2.500 . 3.300 3.019 3.010 3.028 . 0 0 "[ . 1]" 1
63 1 7 ILE HA 1 7 ILE MD 2.600 . 3.100 2.827 2.689 2.939 . 0 0 "[ . 1]" 1
64 1 7 ILE HA 1 7 ILE QG 2.800 . 3.300 2.313 2.250 2.350 . 0 0 "[ . 1]" 1
65 1 7 ILE HA 1 7 ILE MG 2.200 . 2.600 2.563 2.500 2.611 0.011 4 0 "[ . 1]" 1
66 1 7 ILE HA 1 9 LYS H 3.400 . 4.900 3.865 3.778 3.922 . 0 0 "[ . 1]" 1
67 1 7 ILE HA 1 10 PHE H 2.900 . 3.900 3.265 3.184 3.355 . 0 0 "[ . 1]" 1
68 1 7 ILE HA 1 10 PHE HB2 2.600 . 3.300 3.261 3.240 3.279 . 0 0 "[ . 1]" 1
69 1 7 ILE HB 1 7 ILE MD 2.100 . 2.700 2.376 2.353 2.395 . 0 0 "[ . 1]" 1
70 1 7 ILE HB 1 7 ILE QG 2.400 . 3.100 2.413 2.397 2.432 . 0 0 "[ . 1]" 1
71 1 7 ILE HB 1 7 ILE MG 2.000 . 2.500 2.126 2.124 2.128 . 0 0 "[ . 1]" 1
72 1 7 ILE HB 1 8 ARG H 2.200 . 2.800 2.700 2.641 2.800 . 5 0 "[ . 1]" 1
73 1 7 ILE MD 1 8 ARG H 2.900 . 4.000 3.941 3.840 4.013 0.013 4 0 "[ . 1]" 1
74 1 7 ILE QG 1 10 PHE QD 2.800 . 3.800 3.226 2.947 3.751 . 0 0 "[ . 1]" 1
75 1 8 ARG H 1 8 ARG HA 2.600 . 3.400 2.831 2.817 2.842 . 0 0 "[ . 1]" 1
76 1 8 ARG H 1 8 ARG HG2 3.000 . 4.100 2.177 2.067 2.339 . 0 0 "[ . 1]" 1
77 1 8 ARG H 1 8 ARG HG3 2.800 . 3.800 3.609 3.512 3.677 . 0 0 "[ . 1]" 1
78 1 8 ARG H 1 9 LYS H 2.900 . 3.900 2.550 2.504 2.609 . 0 0 "[ . 1]" 1
79 1 8 ARG HA 1 8 ARG QB 2.300 . 2.700 2.359 2.332 2.392 . 0 0 "[ . 1]" 1
80 1 8 ARG HA 1 8 ARG QD 3.000 . 3.800 2.102 1.935 2.766 . 0 0 "[ . 1]" 1
81 1 8 ARG HA 1 8 ARG HG2 2.800 . 3.300 3.092 2.985 3.216 . 0 0 "[ . 1]" 1
82 1 8 ARG HA 1 8 ARG HG3 2.800 . 3.800 3.765 3.747 3.809 0.009 2 0 "[ . 1]" 1
83 1 8 ARG HA 1 9 LYS H 2.800 . 3.800 3.452 3.435 3.470 . 0 0 "[ . 1]" 1
84 1 8 ARG HA 1 11 ILE HB 2.700 . 3.300 2.116 2.035 2.212 . 0 0 "[ . 1]" 1
85 1 8 ARG HA 1 11 ILE MD 2.400 . 3.000 3.016 2.915 3.053 0.053 2 0 "[ . 1]" 1
86 1 8 ARG HA 1 11 ILE MG 2.700 . 3.600 3.553 3.504 3.604 0.004 9 0 "[ . 1]" 1
87 1 8 ARG HA 1 12 LYS H 3.000 . 4.100 4.101 4.020 4.162 0.062 2 0 "[ . 1]" 1
88 1 8 ARG QB 1 8 ARG QD 2.400 . 2.800 2.469 2.219 2.809 0.009 6 0 "[ . 1]" 1
89 1 8 ARG QB 1 8 ARG HG2 2.200 . 2.800 2.351 2.324 2.389 . 0 0 "[ . 1]" 1
90 1 8 ARG QB 1 8 ARG HG3 2.200 . 2.800 2.158 2.144 2.164 . 0 0 "[ . 1]" 1
91 1 8 ARG QD 1 8 ARG HG2 2.300 . 2.800 2.311 2.169 2.460 . 0 0 "[ . 1]" 1
92 1 8 ARG QD 1 8 ARG HG3 2.400 . 2.900 2.320 2.147 2.372 . 0 0 "[ . 1]" 1
93 1 9 LYS H 1 9 LYS HA 2.600 . 3.400 2.828 2.800 2.853 . 0 0 "[ . 1]" 1
94 1 9 LYS H 1 9 LYS QB 2.200 . 2.800 2.213 2.200 2.229 . 0 0 "[ . 1]" 1
95 1 9 LYS H 1 9 LYS QD 3.000 . 4.200 3.903 3.813 3.975 . 0 0 "[ . 1]" 1
96 1 9 LYS H 1 10 PHE H 2.900 . 3.900 2.540 2.434 2.682 . 0 0 "[ . 1]" 1
97 1 9 LYS HA 1 9 LYS QB 2.200 . 2.500 2.429 2.407 2.457 . 0 0 "[ . 1]" 1
98 1 9 LYS HA 1 9 LYS QD 2.600 . 3.100 1.904 1.861 1.961 . 0 0 "[ . 1]" 1
99 1 9 LYS HA 1 9 LYS QE 3.200 . 4.500 3.885 3.684 3.979 . 0 0 "[ . 1]" 1
100 1 9 LYS HA 1 9 LYS HG2 2.800 . 3.600 3.658 3.637 3.681 0.081 3 0 "[ . 1]" 1
101 1 9 LYS HA 1 9 LYS HG3 2.700 . 3.600 2.897 2.790 2.976 . 0 0 "[ . 1]" 1
102 1 9 LYS HA 1 10 PHE H 3.000 . 4.100 3.503 3.483 3.522 . 0 0 "[ . 1]" 1
103 1 9 LYS QB 1 9 LYS QD 2.200 . 2.800 2.284 2.247 2.305 . 0 0 "[ . 1]" 1
104 1 9 LYS QB 1 9 LYS QE 3.300 . 3.800 3.644 3.573 3.805 0.005 4 0 "[ . 1]" 1
105 1 9 LYS QB 1 9 LYS HG2 2.400 . 3.100 2.151 2.147 2.157 . 0 0 "[ . 1]" 1
106 1 9 LYS QB 1 9 LYS HG3 2.400 . 3.100 2.341 2.321 2.357 . 0 0 "[ . 1]" 1
107 1 9 LYS QB 1 10 PHE H 2.500 . 3.300 2.479 2.309 2.631 . 0 0 "[ . 1]" 1
108 1 9 LYS QB 1 10 PHE QD 2.500 . 3.300 3.194 3.174 3.208 . 0 0 "[ . 1]" 1
109 1 9 LYS QD 1 9 LYS QE 2.200 . 2.800 2.065 1.999 2.094 . 0 0 "[ . 1]" 1
110 1 9 LYS QD 1 9 LYS HG2 2.000 . 2.500 2.362 2.335 2.379 . 0 0 "[ . 1]" 1
111 1 9 LYS QD 1 12 LYS H 3.100 . 4.300 4.377 4.336 4.412 0.112 6 0 "[ . 1]" 1
112 1 9 LYS HD2 1 9 LYS QE 2.200 . 2.400 2.314 2.161 2.379 . 0 0 "[ . 1]" 1
113 1 9 LYS HD3 1 9 LYS QE 1.900 . 2.400 2.331 2.175 2.381 . 0 0 "[ . 1]" 1
114 1 9 LYS QE 1 9 LYS HG2 2.600 . 3.100 2.452 2.303 2.881 . 0 0 "[ . 1]" 1
115 1 9 LYS QE 1 9 LYS HG3 2.900 . 3.300 2.508 2.405 3.027 . 0 0 "[ . 1]" 1
116 1 10 PHE H 1 10 PHE HA 2.600 . 3.500 2.820 2.801 2.847 . 0 0 "[ . 1]" 1
117 1 10 PHE H 1 10 PHE HB2 2.400 . 3.100 2.544 2.383 2.625 . 0 0 "[ . 1]" 1
118 1 10 PHE H 1 10 PHE QD 2.900 . 3.900 2.787 2.189 2.920 . 0 0 "[ . 1]" 1
119 1 10 PHE H 1 11 ILE H 2.800 . 3.800 2.526 2.413 2.646 . 0 0 "[ . 1]" 1
120 1 10 PHE HA 1 10 PHE QB 2.300 . 3.000 2.349 2.321 2.406 . 0 0 "[ . 1]" 1
121 1 10 PHE HA 1 10 PHE QD 2.200 . 2.800 2.147 1.997 2.907 0.107 5 0 "[ . 1]" 1
122 1 10 PHE HA 1 11 ILE H 3.000 . 4.100 3.474 3.441 3.507 . 0 0 "[ . 1]" 1
123 1 10 PHE HA 1 12 LYS H 3.400 . 4.800 4.214 4.121 4.362 . 0 0 "[ . 1]" 1
124 1 10 PHE QB 1 10 PHE QD 2.000 . 2.500 2.234 2.121 2.273 . 0 0 "[ . 1]" 1
125 1 10 PHE QB 1 12 LYS H 3.300 . 4.600 4.606 4.572 4.624 0.024 4 0 "[ . 1]" 1
126 1 10 PHE QD 1 11 ILE H 3.100 . 4.300 4.278 4.168 4.319 0.019 3 0 "[ . 1]" 1
127 1 11 ILE H 1 11 ILE HA 2.600 . 3.500 2.848 2.821 2.883 . 0 0 "[ . 1]" 1
128 1 11 ILE H 1 11 ILE HB 2.500 . 3.300 2.292 2.266 2.331 . 0 0 "[ . 1]" 1
129 1 11 ILE H 1 11 ILE MD 2.600 . 3.400 2.182 2.095 2.282 . 0 0 "[ . 1]" 1
130 1 11 ILE H 1 12 LYS H 2.800 . 3.800 2.497 2.362 2.619 . 0 0 "[ . 1]" 1
131 1 11 ILE HA 1 11 ILE HB 2.600 . 3.100 2.994 2.986 3.005 . 0 0 "[ . 1]" 1
132 1 11 ILE HA 1 11 ILE MD 2.400 . 2.800 2.000 1.873 2.134 . 0 0 "[ . 1]" 1
133 1 11 ILE HA 1 11 ILE QG 3.100 . 3.600 2.562 2.519 2.634 . 0 0 "[ . 1]" 1
134 1 11 ILE HA 1 11 ILE MG 2.200 . 2.500 2.582 2.559 2.598 0.098 1 0 "[ . 1]" 1
135 1 11 ILE HA 1 12 LYS H 3.000 . 4.100 3.488 3.459 3.510 . 0 0 "[ . 1]" 1
136 1 11 ILE HA 1 14 PHE H 2.800 . 3.800 2.806 2.580 2.891 . 0 0 "[ . 1]" 1
137 1 11 ILE HA 1 14 PHE HB2 3.000 . 4.100 2.887 1.918 3.520 . 0 0 "[ . 1]" 1
138 1 11 ILE HA 1 14 PHE HB3 3.000 . 4.200 2.749 1.872 4.181 0.128 5 0 "[ . 1]" 1
139 1 11 ILE HA 1 14 PHE QD 2.800 . 3.800 2.200 1.830 3.016 . 0 0 "[ . 1]" 1
140 1 11 ILE HA 1 15 ILE H 3.200 . 4.500 3.625 3.246 4.479 . 0 0 "[ . 1]" 1
141 1 11 ILE HB 1 11 ILE MD 2.100 . 2.600 2.610 2.583 2.639 0.039 2 0 "[ . 1]" 1
142 1 11 ILE HB 1 11 ILE MG 1.800 . 2.200 2.125 2.119 2.129 . 0 0 "[ . 1]" 1
143 1 11 ILE HB 1 12 LYS H 2.600 . 3.500 2.919 2.796 3.106 . 0 0 "[ . 1]" 1
144 1 11 ILE MD 1 12 LYS H 2.900 . 3.900 4.035 3.999 4.059 0.159 1 0 "[ . 1]" 1
145 1 11 ILE MD 1 14 PHE H 3.000 . 4.100 4.172 4.124 4.222 0.122 9 0 "[ . 1]" 1
146 1 11 ILE MD 1 14 PHE QD 2.400 . 3.100 2.883 2.495 3.090 . 0 0 "[ . 1]" 1
147 1 11 ILE MG 1 12 LYS H 2.600 . 3.500 3.170 3.059 3.409 . 0 0 "[ . 1]" 1
148 1 11 ILE MG 1 14 PHE QD 2.300 . 2.900 2.732 2.324 2.945 0.045 3 0 "[ . 1]" 1
149 1 12 LYS H 1 12 LYS HA 2.500 . 3.300 2.848 2.809 2.879 . 0 0 "[ . 1]" 1
150 1 12 LYS H 1 12 LYS QB 2.200 . 2.800 2.383 2.352 2.449 . 0 0 "[ . 1]" 1
151 1 12 LYS H 1 12 LYS HG2 3.100 . 4.300 3.606 3.462 3.707 . 0 0 "[ . 1]" 1
152 1 12 LYS H 1 12 LYS HG3 2.900 . 3.900 2.460 2.303 2.618 . 0 0 "[ . 1]" 1
153 1 12 LYS H 1 13 GLY H 2.800 . 3.800 2.515 2.359 2.729 . 0 0 "[ . 1]" 1
154 1 12 LYS HA 1 12 LYS QB 2.100 . 2.600 2.406 2.386 2.440 . 0 0 "[ . 1]" 1
155 1 12 LYS HA 1 12 LYS QD 3.000 . 4.100 4.011 3.880 4.173 0.073 3 0 "[ . 1]" 1
156 1 12 LYS HA 1 12 LYS QE 3.300 . 4.700 4.435 3.747 4.701 0.001 4 0 "[ . 1]" 1
157 1 12 LYS HA 1 12 LYS HG2 2.700 . 3.500 2.463 2.334 2.511 . 0 0 "[ . 1]" 1
158 1 12 LYS HA 1 12 LYS HG3 2.400 . 3.100 3.010 2.905 3.090 . 0 0 "[ . 1]" 1
159 1 12 LYS QB 1 12 LYS HG2 2.400 . 3.100 2.353 2.326 2.404 . 0 0 "[ . 1]" 1
160 1 12 LYS QB 1 12 LYS HG3 2.100 . 2.700 2.331 2.282 2.358 . 0 0 "[ . 1]" 1
161 1 12 LYS QB 1 13 GLY H 2.600 . 3.400 2.970 2.721 3.161 . 0 0 "[ . 1]" 1
162 1 12 LYS HB2 1 12 LYS HE3 2.900 . 4.000 4.363 3.993 4.647 0.647 4 3 "[ - +* 1]" 1
163 1 12 LYS HB3 1 12 LYS QE 3.000 . 4.000 3.660 1.936 3.971 . 0 0 "[ . 1]" 1
164 1 12 LYS QD 1 12 LYS HE2 3.400 . 4.800 2.330 2.175 2.394 . 0 0 "[ . 1]" 1
165 1 12 LYS QE 1 12 LYS HG2 2.700 . 3.300 2.359 2.265 2.425 . 0 0 "[ . 1]" 1
166 1 12 LYS QE 1 12 LYS HG3 2.600 . 3.300 2.660 2.389 3.352 0.052 5 0 "[ . 1]" 1
167 1 14 PHE H 1 14 PHE HA 2.500 . 3.300 2.803 2.680 2.869 . 0 0 "[ . 1]" 1
168 1 14 PHE H 1 14 PHE HB2 2.500 . 3.300 2.582 2.042 2.949 . 0 0 "[ . 1]" 1
169 1 14 PHE H 1 14 PHE HB3 2.500 . 3.300 2.640 1.971 3.493 0.193 7 0 "[ . 1]" 1
170 1 14 PHE H 1 14 PHE QD 2.700 . 3.600 3.570 3.134 3.818 0.218 2 0 "[ . 1]" 1
171 1 14 PHE HA 1 14 PHE HB2 2.400 . 3.100 2.570 2.255 3.019 . 0 0 "[ . 1]" 1
172 1 14 PHE HA 1 14 PHE HB3 2.400 . 3.100 2.807 2.470 2.999 . 0 0 "[ . 1]" 1
173 1 14 PHE HA 1 14 PHE QD 2.200 . 2.800 2.475 1.979 2.802 0.002 1 0 "[ . 1]" 1
174 1 14 PHE HB2 1 14 PHE QD 2.300 . 3.000 2.463 2.229 2.648 . 0 0 "[ . 1]" 1
175 1 14 PHE HB2 1 15 ILE H 2.700 . 3.600 3.175 1.989 3.893 0.293 1 0 "[ . 1]" 1
176 1 14 PHE HB3 1 14 PHE QD 2.300 . 3.000 2.391 2.172 2.733 . 0 0 "[ . 1]" 1
177 1 14 PHE HB3 1 15 ILE H 2.800 . 3.800 2.621 1.907 3.059 . 0 0 "[ . 1]" 1
178 1 14 PHE QD 1 15 ILE H 2.800 . 3.800 3.418 2.858 3.962 0.162 9 0 "[ . 1]" 1
179 1 15 ILE H 1 15 ILE HA 2.400 . 3.100 2.755 2.250 2.951 . 0 0 "[ . 1]" 1
180 1 15 ILE H 1 15 ILE QG 2.700 . 3.600 2.289 1.901 3.406 . 0 0 "[ . 1]" 1
181 1 15 ILE H 1 15 ILE MG 2.400 . 3.100 2.433 2.173 2.953 . 0 0 "[ . 1]" 1
182 1 15 ILE HA 1 15 ILE HB 2.300 . 2.800 2.463 2.411 2.550 . 0 0 "[ . 1]" 1
183 1 15 ILE HA 1 15 ILE QG 2.700 . 3.400 3.319 3.299 3.340 . 0 0 "[ . 1]" 1
184 1 15 ILE HA 1 15 ILE MG 2.100 . 2.600 2.322 2.226 2.405 . 0 0 "[ . 1]" 1
185 1 15 ILE HB 1 15 ILE MD 2.200 . 2.800 2.434 2.406 2.463 . 0 0 "[ . 1]" 1
186 1 15 ILE HB 1 15 ILE MG 2.000 . 2.500 2.123 2.121 2.126 . 0 0 "[ . 1]" 1
187 1 15 ILE QG 1 15 ILE MG 2.300 . 2.800 2.340 2.327 2.363 . 0 0 "[ . 1]" 1
188 1 16 SER H 1 16 SER HA 2.500 . 3.300 2.916 2.901 2.937 . 0 0 "[ . 1]" 1
189 1 16 SER H 1 16 SER QB 2.300 . 2.900 2.656 2.411 2.820 . 0 0 "[ . 1]" 1
190 1 16 SER HA 1 16 SER QB 2.200 . 2.800 2.364 2.337 2.417 . 0 0 "[ . 1]" 1
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