NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
424277 |
2frw   |
7035 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2frw
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 625
_Distance_constraint_stats_list.Viol_count 1010
_Distance_constraint_stats_list.Viol_total 624.439
_Distance_constraint_stats_list.Viol_max 0.201
_Distance_constraint_stats_list.Viol_rms 0.0300
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0100
_Distance_constraint_stats_list.Viol_average_violations_only 0.0618
_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 0.351 0.045 10 0 "[ . 1]"
1 2 PRO 0.300 0.033 5 0 "[ . 1]"
1 3 ALA 2.080 0.129 9 0 "[ . 1]"
1 4 PHE 4.778 0.194 7 0 "[ . 1]"
1 5 VAL 0.408 0.063 3 0 "[ . 1]"
1 6 LYS 1.531 0.141 9 0 "[ . 1]"
1 7 PHE 3.086 0.141 9 0 "[ . 1]"
1 8 ALA 1.391 0.128 1 0 "[ . 1]"
1 9 TYR 0.112 0.078 3 0 "[ . 1]"
1 10 VAL 0.973 0.116 1 0 "[ . 1]"
1 11 ALA 0.817 0.163 2 0 "[ . 1]"
1 12 GLU 0.306 0.120 6 0 "[ . 1]"
1 13 ARG 2.786 0.122 5 0 "[ . 1]"
1 14 GLU 0.427 0.120 3 0 "[ . 1]"
1 15 ASP 1.284 0.138 2 0 "[ . 1]"
1 16 GLU 4.176 0.181 10 0 "[ . 1]"
1 17 LEU 1.248 0.176 4 0 "[ . 1]"
1 18 SER 1.095 0.124 6 0 "[ . 1]"
1 19 LEU 0.512 0.091 5 0 "[ . 1]"
1 20 VAL 1.138 0.141 8 0 "[ . 1]"
1 21 LYS 0.962 0.167 4 0 "[ . 1]"
1 22 GLY 1.986 0.167 4 0 "[ . 1]"
1 23 SER 2.963 0.197 7 0 "[ . 1]"
1 24 ARG 2.992 0.194 8 0 "[ . 1]"
1 25 VAL 0.230 0.062 6 0 "[ . 1]"
1 26 THR 4.532 0.192 1 0 "[ . 1]"
1 27 VAL 0.039 0.039 1 0 "[ . 1]"
1 28 MET 0.670 0.129 2 0 "[ . 1]"
1 29 GLU 2.115 0.188 6 0 "[ . 1]"
1 30 LYS 1.610 0.128 10 0 "[ . 1]"
1 31 CYS 0.963 0.131 9 0 "[ . 1]"
1 32 SER 0.271 0.065 10 0 "[ . 1]"
1 33 ASP 0.121 0.078 8 0 "[ . 1]"
1 34 GLY 1.055 0.169 8 0 "[ . 1]"
1 35 TRP 0.488 0.169 8 0 "[ . 1]"
1 36 TRP 2.298 0.133 9 0 "[ . 1]"
1 37 ARG 1.524 0.115 7 0 "[ . 1]"
1 38 GLY 1.757 0.114 1 0 "[ . 1]"
1 39 SER 1.632 0.182 8 0 "[ . 1]"
1 40 TYR 1.255 0.144 6 0 "[ . 1]"
1 41 ASN 1.027 0.201 4 0 "[ . 1]"
1 42 GLY 1.809 0.136 6 0 "[ . 1]"
1 43 GLN 1.769 0.116 5 0 "[ . 1]"
1 44 ILE 1.677 0.133 10 0 "[ . 1]"
1 45 GLY 0.618 0.092 9 0 "[ . 1]"
1 46 TRP 1.625 0.173 2 0 "[ . 1]"
1 47 PHE 0.337 0.118 5 0 "[ . 1]"
1 48 PRO 0.349 0.118 5 0 "[ . 1]"
1 49 SER 1.002 0.167 3 0 "[ . 1]"
1 50 ASN 3.396 0.141 1 0 "[ . 1]"
1 51 TYR 0.492 0.140 5 0 "[ . 1]"
1 52 VAL 1.948 0.140 5 0 "[ . 1]"
1 53 LEU 4.102 0.199 1 0 "[ . 1]"
1 54 GLU 1.308 0.073 2 0 "[ . 1]"
1 55 GLU 3.876 0.130 6 0 "[ . 1]"
1 56 VAL 1.054 0.111 10 0 "[ . 1]"
1 57 ASP 0.215 0.042 2 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 PRO HD2 1 3 ALA H 5.000 . 5.000 5.022 5.013 5.033 0.033 5 0 "[ . 1]" 1
2 1 3 ALA H 1 3 ALA HA 2.800 . 2.800 2.923 2.906 2.929 0.129 9 0 "[ . 1]" 1
3 1 3 ALA H 1 3 ALA MB 2.800 . 3.200 2.351 2.238 2.456 . 0 0 "[ . 1]" 1
4 1 3 ALA MB 1 4 PHE H 3.400 . 3.400 2.473 2.210 2.673 . 0 0 "[ . 1]" 1
5 1 4 PHE H 1 4 PHE HA 2.800 . 2.800 2.920 2.914 2.928 0.128 10 0 "[ . 1]" 1
6 1 4 PHE H 1 4 PHE HB3 2.800 . 3.600 3.000 2.349 3.700 0.100 4 0 "[ . 1]" 1
7 1 4 PHE H 1 4 PHE HB2 2.800 . 3.600 2.792 2.371 3.432 . 0 0 "[ . 1]" 1
8 1 4 PHE H 1 5 VAL HA 5.000 . 5.000 4.903 4.790 4.998 . 0 0 "[ . 1]" 1
9 1 4 PHE H 1 5 VAL HB 5.000 . 6.600 6.629 6.600 6.663 0.063 3 0 "[ . 1]" 1
10 1 4 PHE H 1 5 VAL MG2 5.000 . 6.600 4.662 4.425 4.937 . 0 0 "[ . 1]" 1
11 1 4 PHE HA 1 5 VAL H 2.800 . 2.800 2.154 2.140 2.171 . 0 0 "[ . 1]" 1
12 1 4 PHE HB3 1 5 VAL H 5.000 . 5.000 4.006 3.569 4.511 . 0 0 "[ . 1]" 1
13 1 4 PHE HB2 1 5 VAL H 5.000 . 5.000 4.328 4.057 4.563 . 0 0 "[ . 1]" 1
14 1 4 PHE H 1 5 VAL H 5.000 . 5.000 4.292 4.227 4.348 . 0 0 "[ . 1]" 1
15 1 5 VAL H 1 5 VAL HB 2.800 . 2.800 2.575 2.496 2.641 . 0 0 "[ . 1]" 1
16 1 5 VAL H 1 6 LYS HG3 5.000 . 6.600 5.327 5.055 5.662 . 0 0 "[ . 1]" 1
17 1 5 VAL HA 1 6 LYS H 2.800 . 2.800 2.258 2.183 2.363 . 0 0 "[ . 1]" 1
18 1 5 VAL HB 1 6 LYS H 5.000 . 5.000 3.839 3.660 4.005 . 0 0 "[ . 1]" 1
19 1 6 LYS H 1 6 LYS HD3 5.000 . 5.000 4.015 3.149 4.877 . 0 0 "[ . 1]" 1
20 1 6 LYS H 1 6 LYS HG3 2.800 . 2.800 2.521 2.340 2.802 0.002 3 0 "[ . 1]" 1
21 1 6 LYS H 1 6 LYS HG2 5.000 . 5.000 3.923 3.851 4.001 . 0 0 "[ . 1]" 1
22 1 5 VAL HB 1 7 PHE H 5.000 . 6.600 5.385 4.723 6.180 . 0 0 "[ . 1]" 1
23 1 6 LYS H 1 7 PHE HB3 5.000 . 6.600 5.759 5.320 6.392 . 0 0 "[ . 1]" 1
24 1 6 LYS HA 1 7 PHE H 3.400 . 3.400 3.526 3.482 3.541 0.141 9 0 "[ . 1]" 1
25 1 6 LYS HB2 1 7 PHE H 2.800 . 3.600 2.131 1.811 2.557 . 0 0 "[ . 1]" 1
26 1 6 LYS HD3 1 7 PHE H 5.000 . 5.000 4.251 3.574 4.842 . 0 0 "[ . 1]" 1
27 1 6 LYS H 1 7 PHE H 2.800 . 3.600 2.570 2.114 3.255 . 0 0 "[ . 1]" 1
28 1 7 PHE H 1 7 PHE HA 2.800 . 2.800 2.912 2.895 2.928 0.128 9 0 "[ . 1]" 1
29 1 7 PHE H 1 7 PHE HB3 3.400 . 3.400 3.306 3.008 3.440 0.040 7 0 "[ . 1]" 1
30 1 7 PHE H 1 7 PHE HB2 3.400 . 3.400 2.447 2.168 2.738 . 0 0 "[ . 1]" 1
31 1 7 PHE HA 1 8 ALA H 2.800 . 2.800 2.308 2.263 2.343 . 0 0 "[ . 1]" 1
32 1 7 PHE HB2 1 8 ALA H 3.400 . 4.200 4.145 4.081 4.206 0.006 4 0 "[ . 1]" 1
33 1 7 PHE H 1 8 ALA H 5.000 . 5.000 4.494 4.396 4.584 . 0 0 "[ . 1]" 1
34 1 8 ALA H 1 8 ALA HA 2.800 . 2.800 2.909 2.878 2.928 0.128 1 0 "[ . 1]" 1
35 1 8 ALA H 1 8 ALA MB 2.800 . 3.200 2.247 2.086 2.380 . 0 0 "[ . 1]" 1
36 1 8 ALA HA 1 9 TYR H 2.800 . 2.800 2.219 2.177 2.257 . 0 0 "[ . 1]" 1
37 1 8 ALA MB 1 9 TYR H 3.400 . 4.200 2.916 2.834 3.087 . 0 0 "[ . 1]" 1
38 1 9 TYR H 1 9 TYR HB3 3.400 . 3.400 2.904 2.748 3.028 . 0 0 "[ . 1]" 1
39 1 9 TYR H 1 9 TYR HB2 3.400 . 3.400 3.046 2.788 3.247 . 0 0 "[ . 1]" 1
40 1 9 TYR H 1 10 VAL MG1 5.000 . 6.600 4.749 4.361 5.109 . 0 0 "[ . 1]" 1
41 1 9 TYR HA 1 10 VAL H 2.800 . 2.800 2.197 2.153 2.263 . 0 0 "[ . 1]" 1
42 1 9 TYR HB3 1 10 VAL H 5.000 . 5.000 3.928 3.610 4.176 . 0 0 "[ . 1]" 1
43 1 9 TYR HB2 1 10 VAL H 5.000 . 5.000 4.254 4.039 4.510 . 0 0 "[ . 1]" 1
44 1 10 VAL H 1 10 VAL HA 2.800 . 2.800 2.896 2.892 2.916 0.116 1 0 "[ . 1]" 1
45 1 10 VAL H 1 10 VAL MG2 2.800 . 2.800 1.962 1.912 2.002 . 0 0 "[ . 1]" 1
46 1 10 VAL H 1 11 ALA MB 5.000 . 6.600 4.369 4.129 5.041 . 0 0 "[ . 1]" 1
47 1 10 VAL HA 1 11 ALA H 2.800 . 2.800 2.169 2.146 2.263 . 0 0 "[ . 1]" 1
48 1 10 VAL HB 1 11 ALA H 5.000 . 5.000 3.553 2.978 3.680 . 0 0 "[ . 1]" 1
49 1 10 VAL H 1 11 ALA H 5.000 . 5.000 4.354 4.250 4.574 . 0 0 "[ . 1]" 1
50 1 11 ALA H 1 12 GLU HG3 5.000 . 6.600 3.813 2.680 6.479 . 0 0 "[ . 1]" 1
51 1 11 ALA HA 1 12 GLU H 2.800 . 3.200 2.286 2.160 2.655 . 0 0 "[ . 1]" 1
52 1 11 ALA MB 1 12 GLU H 5.000 . 5.000 3.149 1.901 3.594 . 0 0 "[ . 1]" 1
53 1 11 ALA H 1 12 GLU H 5.000 . 5.000 3.672 3.068 4.342 . 0 0 "[ . 1]" 1
54 1 12 GLU H 1 12 GLU HB3 3.400 . 4.200 3.675 3.268 3.838 . 0 0 "[ . 1]" 1
55 1 12 GLU H 1 12 GLU HG3 3.400 . 3.400 2.633 1.920 3.413 0.013 5 0 "[ . 1]" 1
56 1 12 GLU H 1 12 GLU HG2 5.000 . 5.000 3.892 3.014 4.394 . 0 0 "[ . 1]" 1
57 1 12 GLU H 1 13 ARG HA 5.000 . 6.600 5.232 5.105 5.547 . 0 0 "[ . 1]" 1
58 1 12 GLU HA 1 13 ARG H 3.400 . 3.400 2.190 2.088 2.518 . 0 0 "[ . 1]" 1
59 1 12 GLU HB3 1 13 ARG H 3.400 . 4.200 3.355 2.072 4.218 0.018 8 0 "[ . 1]" 1
60 1 12 GLU HB2 1 13 ARG H 3.400 . 4.200 3.925 3.341 4.209 0.009 1 0 "[ . 1]" 1
61 1 12 GLU HG2 1 13 ARG H 5.000 3.400 6.600 4.784 3.384 5.648 0.016 5 0 "[ . 1]" 1
62 1 13 ARG H 1 13 ARG HA 2.800 . 2.800 2.864 2.850 2.871 0.071 3 0 "[ . 1]" 1
63 1 13 ARG H 1 13 ARG HB3 2.800 . 2.800 2.766 2.455 2.880 0.080 4 0 "[ . 1]" 1
64 1 13 ARG H 1 13 ARG HD3 5.000 . 5.000 4.136 2.035 5.037 0.037 6 0 "[ . 1]" 1
65 1 13 ARG HA 1 14 GLU H 3.400 . 3.400 2.527 2.325 2.939 . 0 0 "[ . 1]" 1
66 1 13 ARG HB3 1 14 GLU H 5.000 . 5.000 3.922 3.451 4.140 . 0 0 "[ . 1]" 1
67 1 13 ARG HB2 1 14 GLU H 5.000 . 5.000 3.210 2.036 3.816 . 0 0 "[ . 1]" 1
68 1 13 ARG HB3 1 15 ASP H 5.000 . 6.600 6.066 5.546 6.722 0.122 5 0 "[ . 1]" 1
69 1 13 ARG HB2 1 15 ASP H 5.000 . 6.600 6.474 5.945 6.640 0.040 8 0 "[ . 1]" 1
70 1 14 GLU HA 1 15 ASP H 5.000 . 5.000 2.129 2.039 2.184 . 0 0 "[ . 1]" 1
71 1 14 GLU HB3 1 15 ASP H 5.000 . 5.000 4.236 3.680 4.431 . 0 0 "[ . 1]" 1
72 1 12 GLU H 1 16 GLU HB3 5.000 . 6.600 5.538 4.032 6.720 0.120 6 0 "[ . 1]" 1
73 1 13 ARG HB3 1 16 GLU H 5.000 . 6.600 4.554 3.683 6.293 . 0 0 "[ . 1]" 1
74 1 13 ARG H 1 16 GLU H 5.000 . 5.000 3.526 3.060 4.595 . 0 0 "[ . 1]" 1
75 1 14 GLU HA 1 16 GLU H 5.000 . 5.000 3.772 3.518 4.164 . 0 0 "[ . 1]" 1
76 1 14 GLU H 1 16 GLU H 5.000 . 5.000 4.603 4.251 5.120 0.120 3 0 "[ . 1]" 1
77 1 15 ASP HA 1 16 GLU H 3.400 . 3.400 3.358 3.104 3.538 0.138 2 0 "[ . 1]" 1
78 1 15 ASP HB3 1 16 GLU H 5.000 . 5.000 3.170 2.238 3.964 . 0 0 "[ . 1]" 1
79 1 15 ASP HB2 1 16 GLU H 5.000 . 5.000 4.034 3.670 4.279 . 0 0 "[ . 1]" 1
80 1 15 ASP H 1 16 GLU H 2.800 . 2.800 2.459 2.235 2.707 . 0 0 "[ . 1]" 1
81 1 16 GLU H 1 16 GLU HB3 2.800 . 2.800 2.550 2.259 2.800 0.000 6 0 "[ . 1]" 1
82 1 16 GLU H 1 16 GLU HG3 3.400 . 4.200 4.139 3.496 4.368 0.168 2 0 "[ . 1]" 1
83 1 16 GLU H 1 16 GLU HG2 3.400 . 4.200 3.649 2.339 4.265 0.065 8 0 "[ . 1]" 1
84 1 11 ALA MB 1 17 LEU H 5.000 . 6.600 4.523 3.525 5.149 . 0 0 "[ . 1]" 1
85 1 16 GLU H 1 17 LEU HA 5.000 . 5.000 4.883 4.644 5.108 0.108 2 0 "[ . 1]" 1
86 1 16 GLU H 1 17 LEU HG 5.000 . 6.600 6.100 5.208 6.713 0.113 8 0 "[ . 1]" 1
87 1 16 GLU HA 1 17 LEU H 2.800 . 2.800 2.251 2.161 2.358 . 0 0 "[ . 1]" 1
88 1 16 GLU HB2 1 17 LEU H 5.000 . 5.000 3.492 2.811 4.043 . 0 0 "[ . 1]" 1
89 1 16 GLU HG2 1 17 LEU H 5.000 . 6.600 3.938 2.705 4.624 . 0 0 "[ . 1]" 1
90 1 16 GLU H 1 17 LEU H 5.000 . 5.000 4.429 4.268 4.549 . 0 0 "[ . 1]" 1
91 1 17 LEU H 1 17 LEU HB2 3.400 . 4.200 3.689 3.413 3.849 . 0 0 "[ . 1]" 1
92 1 17 LEU H 1 17 LEU MD1 5.000 . 5.000 2.727 1.624 4.019 0.176 4 0 "[ . 1]" 1
93 1 17 LEU H 1 17 LEU MD2 5.000 . 5.000 3.105 1.799 4.082 0.001 5 0 "[ . 1]" 1
94 1 17 LEU H 1 17 LEU HG 5.000 . 5.000 2.641 1.861 3.831 . 0 0 "[ . 1]" 1
95 1 17 LEU HA 1 18 SER H 2.800 . 2.800 2.213 2.132 2.287 . 0 0 "[ . 1]" 1
96 1 17 LEU MD2 1 18 SER H 5.000 . 6.600 4.734 4.038 5.340 . 0 0 "[ . 1]" 1
97 1 17 LEU H 1 18 SER H 5.000 . 5.000 4.415 4.256 4.478 . 0 0 "[ . 1]" 1
98 1 18 SER H 1 18 SER HA 2.800 . 2.800 2.871 2.819 2.924 0.124 6 0 "[ . 1]" 1
99 1 18 SER H 1 18 SER HB3 2.800 . 3.200 2.365 2.203 2.789 . 0 0 "[ . 1]" 1
100 1 9 TYR H 1 19 LEU HB3 3.400 . 4.200 3.420 2.401 4.278 0.078 3 0 "[ . 1]" 1
101 1 9 TYR H 1 19 LEU MD1 5.000 . 6.600 3.625 3.013 4.664 . 0 0 "[ . 1]" 1
102 1 9 TYR H 1 19 LEU MD2 5.000 . 5.000 4.027 3.610 4.251 . 0 0 "[ . 1]" 1
103 1 9 TYR H 1 19 LEU H 3.400 . 4.200 2.389 1.974 2.794 . 0 0 "[ . 1]" 1
104 1 11 ALA H 1 19 LEU H 5.000 . 6.600 4.524 4.049 4.975 . 0 0 "[ . 1]" 1
105 1 18 SER H 1 19 LEU MD2 5.000 . 6.600 4.646 3.933 5.008 . 0 0 "[ . 1]" 1
106 1 18 SER H 1 19 LEU H 5.000 . 5.000 4.590 4.515 4.626 . 0 0 "[ . 1]" 1
107 1 19 LEU HA 1 20 VAL H 2.800 . 2.800 2.256 2.234 2.266 . 0 0 "[ . 1]" 1
108 1 19 LEU HB3 1 20 VAL H 3.400 . 4.200 2.875 2.765 3.303 . 0 0 "[ . 1]" 1
109 1 19 LEU HB2 1 20 VAL H 5.000 . 6.600 3.594 2.943 4.160 . 0 0 "[ . 1]" 1
110 1 19 LEU MD1 1 20 VAL H 5.000 . 6.600 4.136 2.438 4.849 . 0 0 "[ . 1]" 1
111 1 19 LEU MD2 1 20 VAL H 5.000 . 6.600 4.142 3.770 4.604 . 0 0 "[ . 1]" 1
112 1 19 LEU HG 1 20 VAL H 5.000 . 5.000 4.943 4.612 5.091 0.091 5 0 "[ . 1]" 1
113 1 19 LEU H 1 20 VAL H 5.000 . 5.000 4.556 4.461 4.575 . 0 0 "[ . 1]" 1
114 1 20 VAL H 1 20 VAL HB 2.800 . 3.200 2.854 2.751 3.062 . 0 0 "[ . 1]" 1
115 1 20 VAL H 1 20 VAL MG2 3.400 . 4.200 2.000 1.917 2.195 . 0 0 "[ . 1]" 1
116 1 8 ALA H 1 21 LYS HG2 5.000 . 6.600 5.451 4.343 6.265 . 0 0 "[ . 1]" 1
117 1 8 ALA H 1 21 LYS H 5.000 . 6.600 5.258 4.722 5.712 . 0 0 "[ . 1]" 1
118 1 20 VAL HB 1 21 LYS H 3.600 2.600 4.400 3.225 2.920 3.408 . 0 0 "[ . 1]" 1
119 1 20 VAL MG1 1 21 LYS H 2.800 . 3.200 1.960 1.862 2.320 . 0 0 "[ . 1]" 1
120 1 20 VAL H 1 21 LYS H 5.000 . 5.000 4.580 4.554 4.625 . 0 0 "[ . 1]" 1
121 1 21 LYS H 1 21 LYS HD2 3.400 . 3.400 3.164 1.851 3.484 0.084 7 0 "[ . 1]" 1
122 1 21 LYS H 1 21 LYS HE3 2.800 . 3.200 2.865 1.967 3.336 0.136 7 0 "[ . 1]" 1
123 1 20 VAL HB 1 22 GLY H 3.400 . 4.200 3.503 2.842 4.341 0.141 8 0 "[ . 1]" 1
124 1 21 LYS HB2 1 22 GLY H 2.800 . 3.600 3.046 2.427 3.767 0.167 4 0 "[ . 1]" 1
125 1 21 LYS H 1 22 GLY H 5.000 . 5.000 2.818 2.244 4.127 . 0 0 "[ . 1]" 1
126 1 22 GLY H 1 22 GLY HA3 2.800 . 2.800 2.762 2.693 2.843 0.043 4 0 "[ . 1]" 1
127 1 22 GLY H 1 22 GLY HA2 2.800 . 2.800 2.741 2.300 2.879 0.079 3 0 "[ . 1]" 1
128 1 4 PHE HA 1 23 SER H 5.000 . 6.600 5.912 5.400 6.362 . 0 0 "[ . 1]" 1
129 1 20 VAL MG1 1 23 SER H 5.000 . 5.000 2.679 2.065 3.528 . 0 0 "[ . 1]" 1
130 1 21 LYS H 1 23 SER H 5.000 . 5.000 4.031 3.617 4.612 . 0 0 "[ . 1]" 1
131 1 22 GLY HA3 1 23 SER H 3.400 . 3.400 3.489 3.418 3.531 0.131 5 0 "[ . 1]" 1
132 1 22 GLY HA2 1 23 SER H 3.400 . 3.400 2.801 2.451 3.139 . 0 0 "[ . 1]" 1
133 1 22 GLY H 1 23 SER H 2.800 . 2.800 2.422 1.902 2.828 0.028 3 0 "[ . 1]" 1
134 1 23 SER H 1 23 SER HA 2.800 . 2.800 2.896 2.859 2.917 0.117 1 0 "[ . 1]" 1
135 1 23 SER H 1 23 SER HB3 3.400 . 4.200 3.219 2.597 3.600 . 0 0 "[ . 1]" 1
136 1 23 SER H 1 23 SER HB2 2.800 . 3.200 2.472 2.128 2.870 . 0 0 "[ . 1]" 1
137 1 3 ALA H 1 24 ARG HA 5.000 . 5.000 4.450 4.049 5.021 0.021 7 0 "[ . 1]" 1
138 1 5 VAL H 1 24 ARG HD3 5.000 . 5.000 3.968 3.516 4.788 . 0 0 "[ . 1]" 1
139 1 20 VAL MG1 1 24 ARG H 5.000 . 6.600 4.682 4.385 4.992 . 0 0 "[ . 1]" 1
140 1 23 SER H 1 24 ARG HG2 5.000 . 6.600 5.350 4.860 5.708 . 0 0 "[ . 1]" 1
141 1 23 SER HA 1 24 ARG H 2.800 . 2.800 2.606 2.434 2.728 . 0 0 "[ . 1]" 1
142 1 23 SER HB2 1 24 ARG H 3.400 . 4.200 3.742 3.554 3.986 . 0 0 "[ . 1]" 1
143 1 23 SER H 1 24 ARG H 5.000 . 5.000 4.446 4.335 4.535 . 0 0 "[ . 1]" 1
144 1 24 ARG H 1 24 ARG HD3 5.000 . 5.000 4.971 4.851 5.051 0.051 3 0 "[ . 1]" 1
145 1 24 ARG H 1 24 ARG HG2 5.000 . 5.000 3.095 2.889 3.399 . 0 0 "[ . 1]" 1
146 1 2 PRO HG2 1 25 VAL H 5.000 . 6.600 5.188 4.790 5.889 . 0 0 "[ . 1]" 1
147 1 3 ALA H 1 25 VAL HB 5.000 . 5.000 3.977 3.498 4.558 . 0 0 "[ . 1]" 1
148 1 3 ALA H 1 25 VAL MG1 5.000 . 6.600 4.637 4.347 4.877 . 0 0 "[ . 1]" 1
149 1 3 ALA MB 1 25 VAL H 5.000 . 5.000 2.999 2.508 3.443 . 0 0 "[ . 1]" 1
150 1 24 ARG H 1 25 VAL MG2 5.000 . 6.600 4.326 3.926 4.565 . 0 0 "[ . 1]" 1
151 1 24 ARG HA 1 25 VAL H 2.800 . 2.800 2.216 2.123 2.264 . 0 0 "[ . 1]" 1
152 1 24 ARG HD2 1 25 VAL H 5.000 . 5.000 4.213 3.783 4.643 . 0 0 "[ . 1]" 1
153 1 24 ARG HG2 1 25 VAL H 5.000 . 5.000 4.483 4.051 4.658 . 0 0 "[ . 1]" 1
154 1 24 ARG H 1 25 VAL H 5.000 . 5.000 4.466 4.340 4.555 . 0 0 "[ . 1]" 1
155 1 25 VAL H 1 25 VAL HB 2.800 . 2.800 2.739 2.628 2.821 0.021 4 0 "[ . 1]" 1
156 1 25 VAL HA 1 26 THR H 2.800 . 2.800 2.443 2.381 2.479 . 0 0 "[ . 1]" 1
157 1 25 VAL HB 1 26 THR H 2.800 . 3.600 3.452 3.315 3.625 0.025 1 0 "[ . 1]" 1
158 1 25 VAL MG1 1 26 THR H 5.000 . 5.000 1.859 1.787 1.989 0.013 9 0 "[ . 1]" 1
159 1 25 VAL H 1 26 THR H 5.000 . 5.000 4.500 4.455 4.552 . 0 0 "[ . 1]" 1
160 1 26 THR H 1 26 THR HB 2.800 . 3.600 3.617 3.514 3.684 0.084 1 0 "[ . 1]" 1
161 1 26 THR H 1 26 THR HG1 3.400 . 3.400 2.706 2.341 3.522 0.122 2 0 "[ . 1]" 1
162 1 2 PRO HA 1 27 VAL H 5.000 . 5.000 2.964 2.425 4.240 . 0 0 "[ . 1]" 1
163 1 3 ALA H 1 27 VAL H 5.000 . 5.000 4.077 3.245 4.875 . 0 0 "[ . 1]" 1
164 1 26 THR HA 1 27 VAL H 2.800 . 2.800 2.220 2.189 2.249 . 0 0 "[ . 1]" 1
165 1 26 THR HB 1 27 VAL H 5.000 . 5.000 3.281 3.063 4.211 . 0 0 "[ . 1]" 1
166 1 26 THR HG1 1 27 VAL H 3.400 . 4.200 4.015 3.453 4.239 0.039 1 0 "[ . 1]" 1
167 1 26 THR H 1 27 VAL H 5.000 . 5.000 4.487 4.055 4.600 . 0 0 "[ . 1]" 1
168 1 27 VAL H 1 27 VAL HB 2.800 . 3.200 2.589 2.492 2.915 . 0 0 "[ . 1]" 1
169 1 27 VAL H 1 27 VAL MG1 3.400 . 3.400 2.102 1.941 2.195 . 0 0 "[ . 1]" 1
170 1 27 VAL HA 1 28 MET H 2.800 . 2.800 2.138 2.087 2.209 . 0 0 "[ . 1]" 1
171 1 27 VAL MG1 1 28 MET H 5.000 . 5.000 4.101 3.997 4.165 . 0 0 "[ . 1]" 1
172 1 27 VAL MG2 1 28 MET H 5.000 . 5.000 3.005 2.329 3.424 . 0 0 "[ . 1]" 1
173 1 28 MET H 1 28 MET HG3 5.000 . 5.000 3.061 2.078 4.175 . 0 0 "[ . 1]" 1
174 1 28 MET H 1 28 MET HG2 5.000 . 5.000 2.529 1.798 3.623 0.002 3 0 "[ . 1]" 1
175 1 28 MET HB3 1 29 GLU H 5.000 . 5.000 2.744 1.981 4.420 . 0 0 "[ . 1]" 1
176 1 28 MET HB2 1 29 GLU H 5.000 . 5.000 2.907 1.896 3.819 . 0 0 "[ . 1]" 1
177 1 28 MET HG2 1 29 GLU H 5.000 . 5.000 4.378 4.040 4.739 . 0 0 "[ . 1]" 1
178 1 29 GLU H 1 29 GLU HB3 3.400 . 3.400 2.763 2.322 3.588 0.188 6 0 "[ . 1]" 1
179 1 29 GLU HG3 1 30 LYS H 5.000 . 5.000 3.401 2.053 5.070 0.070 6 0 "[ . 1]" 1
180 1 29 GLU HG2 1 30 LYS H 5.000 . 5.000 4.392 3.542 4.972 . 0 0 "[ . 1]" 1
181 1 30 LYS H 1 30 LYS HA 2.800 . 2.800 2.892 2.825 2.928 0.128 10 0 "[ . 1]" 1
182 1 30 LYS H 1 30 LYS HD2 5.000 . 5.000 4.482 3.689 5.024 0.024 9 0 "[ . 1]" 1
183 1 30 LYS H 1 30 LYS HG3 3.400 . 4.200 3.647 2.688 4.253 0.053 6 0 "[ . 1]" 1
184 1 30 LYS H 1 30 LYS HG2 5.000 . 6.600 4.108 2.112 4.878 . 0 0 "[ . 1]" 1
185 1 30 LYS HA 1 31 CYS H 3.400 . 3.400 2.198 2.155 2.265 . 0 0 "[ . 1]" 1
186 1 30 LYS HG3 1 31 CYS H 5.000 . 5.000 4.589 3.937 5.004 0.004 10 0 "[ . 1]" 1
187 1 30 LYS HG2 1 31 CYS H 5.000 . 5.000 4.635 3.668 5.108 0.108 6 0 "[ . 1]" 1
188 1 31 CYS HA 1 33 ASP H 5.000 . 5.000 4.139 3.852 4.464 . 0 0 "[ . 1]" 1
189 1 31 CYS HB3 1 33 ASP H 5.000 . 5.000 3.567 2.462 5.040 0.040 9 0 "[ . 1]" 1
190 1 31 CYS HB2 1 33 ASP H 5.000 . 5.000 4.423 2.722 5.078 0.078 8 0 "[ . 1]" 1
191 1 33 ASP H 1 33 ASP HB2 3.400 . 3.400 2.434 2.157 2.848 . 0 0 "[ . 1]" 1
192 1 32 SER HA 1 34 GLY H 5.000 . 6.600 6.390 5.734 6.665 0.065 10 0 "[ . 1]" 1
193 1 33 ASP HA 1 34 GLY H 3.400 . 3.400 2.394 2.187 2.528 . 0 0 "[ . 1]" 1
194 1 33 ASP HB2 1 34 GLY H 5.000 . 5.000 4.021 3.571 4.669 . 0 0 "[ . 1]" 1
195 1 34 GLY H 1 34 GLY HA3 2.800 . 2.800 2.468 2.293 2.901 0.101 8 0 "[ . 1]" 1
196 1 34 GLY H 1 34 GLY HA2 2.800 . 2.800 2.735 2.289 2.878 0.078 7 0 "[ . 1]" 1
197 1 34 GLY H 1 35 TRP HB3 5.000 . 6.600 5.720 4.577 6.769 0.169 8 0 "[ . 1]" 1
198 1 34 GLY H 1 35 TRP HD1 5.000 . 5.000 4.311 3.534 5.132 0.132 2 0 "[ . 1]" 1
199 1 34 GLY HA3 1 35 TRP H 5.000 . 5.000 2.865 2.140 3.223 . 0 0 "[ . 1]" 1
200 1 34 GLY HA2 1 35 TRP H 5.000 . 5.000 3.370 2.891 3.586 . 0 0 "[ . 1]" 1
201 1 34 GLY H 1 35 TRP H 3.400 . 4.200 3.061 2.446 4.274 0.074 2 0 "[ . 1]" 1
202 1 35 TRP HB3 1 35 TRP HE1 5.000 . 5.000 4.929 4.798 5.086 0.086 2 0 "[ . 1]" 1
203 1 35 TRP HB2 1 35 TRP HE1 5.000 . 6.600 5.261 5.201 5.278 . 0 0 "[ . 1]" 1
204 1 35 TRP H 1 35 TRP HD1 5.000 . 5.000 2.480 1.826 3.320 . 0 0 "[ . 1]" 1
205 1 35 TRP H 1 35 TRP HE1 5.000 . 5.000 4.346 3.999 4.574 . 0 0 "[ . 1]" 1
206 1 30 LYS HG3 1 36 TRP HE1 3.400 . 5.000 4.800 3.876 5.083 0.083 9 0 "[ . 1]" 1
207 1 30 LYS HG2 1 36 TRP HE1 3.400 . 5.000 4.690 3.738 5.019 0.019 2 0 "[ . 1]" 1
208 1 31 CYS H 1 36 TRP HD1 3.400 . 4.200 2.578 1.886 3.615 . 0 0 "[ . 1]" 1
209 1 31 CYS HB3 1 36 TRP HE1 5.000 . 5.000 3.830 2.992 5.009 0.009 4 0 "[ . 1]" 1
210 1 31 CYS H 1 36 TRP HE1 5.000 . 5.000 2.147 1.898 3.317 . 0 0 "[ . 1]" 1
211 1 36 TRP H 1 36 TRP HA 2.800 . 2.800 2.904 2.856 2.933 0.133 9 0 "[ . 1]" 1
212 1 29 GLU H 1 37 ARG HB3 5.000 . 6.600 4.554 3.546 6.318 . 0 0 "[ . 1]" 1
213 1 29 GLU H 1 37 ARG H 5.000 . 6.600 4.144 3.360 5.392 . 0 0 "[ . 1]" 1
214 1 36 TRP HB3 1 37 ARG H 5.000 . 5.000 3.467 2.900 3.697 . 0 0 "[ . 1]" 1
215 1 36 TRP HD1 1 37 ARG H 5.000 . 5.000 3.555 2.496 5.090 0.090 7 0 "[ . 1]" 1
216 1 28 MET H 1 38 GLY HA3 5.000 . 5.000 4.346 3.918 4.799 . 0 0 "[ . 1]" 1
217 1 28 MET H 1 38 GLY HA2 5.000 . 5.000 4.264 2.622 5.034 0.034 7 0 "[ . 1]" 1
218 1 29 GLU H 1 38 GLY HA3 5.000 . 6.600 4.305 3.189 6.365 . 0 0 "[ . 1]" 1
219 1 29 GLU HB2 1 38 GLY H 5.000 . 6.600 6.291 4.615 6.699 0.099 4 0 "[ . 1]" 1
220 1 37 ARG HA 1 38 GLY H 2.800 . 2.800 2.241 2.060 2.274 . 0 0 "[ . 1]" 1
221 1 37 ARG HB3 1 38 GLY H 3.400 . 3.400 3.411 3.231 3.514 0.114 1 0 "[ . 1]" 1
222 1 37 ARG HD3 1 38 GLY H 5.000 . 5.000 4.732 4.229 5.017 0.017 5 0 "[ . 1]" 1
223 1 37 ARG HG2 1 38 GLY H 3.400 . 3.400 3.364 2.733 3.500 0.100 7 0 "[ . 1]" 1
224 1 26 THR H 1 39 SER HA 5.000 . 5.000 5.101 5.036 5.182 0.182 8 0 "[ . 1]" 1
225 1 26 THR H 1 39 SER HB2 5.000 . 5.000 4.211 3.692 4.573 . 0 0 "[ . 1]" 1
226 1 26 THR H 1 39 SER H 3.400 . 4.200 4.105 3.834 4.257 0.057 7 0 "[ . 1]" 1
227 1 27 VAL H 1 39 SER HB2 5.000 . 6.600 5.864 5.535 6.065 . 0 0 "[ . 1]" 1
228 1 38 GLY HA3 1 39 SER H 3.400 . 3.400 2.622 2.381 2.838 . 0 0 "[ . 1]" 1
229 1 38 GLY HA2 1 39 SER H 2.800 . 2.800 2.521 2.316 2.828 0.028 7 0 "[ . 1]" 1
230 1 39 SER H 1 39 SER HB3 3.400 . 4.200 3.770 3.592 3.859 . 0 0 "[ . 1]" 1
231 1 39 SER H 1 39 SER HB2 3.400 . 4.200 3.067 2.526 3.490 . 0 0 "[ . 1]" 1
232 1 25 VAL MG1 1 40 TYR H 5.000 . 5.000 3.994 3.793 4.128 . 0 0 "[ . 1]" 1
233 1 26 THR H 1 40 TYR HB3 5.000 . 5.000 4.662 3.705 5.072 0.072 2 0 "[ . 1]" 1
234 1 26 THR H 1 40 TYR HB2 5.000 . 5.000 4.498 3.677 5.144 0.144 6 0 "[ . 1]" 1
235 1 26 THR HG1 1 40 TYR H 5.000 . 5.000 4.504 4.130 5.007 0.007 9 0 "[ . 1]" 1
236 1 39 SER HA 1 40 TYR H 2.800 . 2.800 2.276 2.206 2.330 . 0 0 "[ . 1]" 1
237 1 39 SER HB3 1 40 TYR H 3.400 . 4.200 2.944 2.550 3.278 . 0 0 "[ . 1]" 1
238 1 39 SER HB2 1 40 TYR H 3.400 . 4.200 3.382 2.952 3.981 . 0 0 "[ . 1]" 1
239 1 40 TYR H 1 40 TYR HB3 3.400 . 4.200 3.261 2.701 3.872 . 0 0 "[ . 1]" 1
240 1 40 TYR H 1 40 TYR HB2 3.400 . 4.200 3.230 2.407 3.784 . 0 0 "[ . 1]" 1
241 1 24 ARG H 1 41 ASN HD22 5.000 . 5.000 4.299 3.445 5.000 . 0 0 "[ . 1]" 1
242 1 25 VAL HA 1 41 ASN QD 5.000 . 5.000 3.102 2.446 3.508 . 0 0 "[ . 1]" 1
243 1 26 THR H 1 41 ASN HD22 5.000 . 5.000 5.010 4.905 5.058 0.058 2 0 "[ . 1]" 1
244 1 40 TYR HA 1 41 ASN H 3.400 . 3.400 2.243 2.172 2.277 . 0 0 "[ . 1]" 1
245 1 41 ASN HA 1 41 ASN HD22 5.000 . 5.000 4.810 4.573 4.994 . 0 0 "[ . 1]" 1
246 1 41 ASN H 1 41 ASN HD22 5.000 . 5.000 2.977 2.755 3.491 . 0 0 "[ . 1]" 1
247 1 40 TYR H 1 42 GLY HA3 5.000 . 6.600 6.322 6.039 6.568 . 0 0 "[ . 1]" 1
248 1 40 TYR H 1 42 GLY H 5.000 . 5.000 4.484 4.381 4.694 . 0 0 "[ . 1]" 1
249 1 41 ASN HB3 1 42 GLY H 5.000 . 5.000 4.303 4.026 4.491 . 0 0 "[ . 1]" 1
250 1 41 ASN HB2 1 42 GLY H 5.000 . 5.000 4.203 4.071 4.443 . 0 0 "[ . 1]" 1
251 1 41 ASN H 1 42 GLY H 5.000 . 5.000 4.093 4.076 4.152 . 0 0 "[ . 1]" 1
252 1 42 GLY H 1 42 GLY HA3 2.800 . 2.800 2.917 2.885 2.936 0.136 6 0 "[ . 1]" 1
253 1 42 GLY H 1 42 GLY HA2 2.800 . 2.800 2.586 2.502 2.676 . 0 0 "[ . 1]" 1
254 1 39 SER HA 1 43 GLN H 5.000 . 6.600 5.603 5.472 5.778 . 0 0 "[ . 1]" 1
255 1 40 TYR H 1 43 GLN HA 5.000 . 5.000 4.945 4.772 5.072 0.072 10 0 "[ . 1]" 1
256 1 40 TYR H 1 43 GLN HB2 5.000 . 6.600 5.633 5.043 6.108 . 0 0 "[ . 1]" 1
257 1 40 TYR HA 1 43 GLN H 5.000 . 6.600 4.749 4.473 4.977 . 0 0 "[ . 1]" 1
258 1 41 ASN HB3 1 43 GLN H 5.000 . 6.600 5.939 5.771 6.093 . 0 0 "[ . 1]" 1
259 1 41 ASN HB2 1 43 GLN H 5.000 . 6.600 5.637 5.487 5.785 . 0 0 "[ . 1]" 1
260 1 42 GLY HA3 1 43 GLN H 2.800 . 3.200 2.977 2.792 3.159 . 0 0 "[ . 1]" 1
261 1 42 GLY HA2 1 43 GLN H 3.400 . 3.400 3.464 3.405 3.516 0.116 5 0 "[ . 1]" 1
262 1 42 GLY H 1 43 GLN H 2.800 . 2.800 2.226 2.090 2.352 . 0 0 "[ . 1]" 1
263 1 43 GLN HA 1 43 GLN HE21 5.000 . 5.000 4.998 4.945 5.011 0.011 5 0 "[ . 1]" 1
264 1 43 GLN HE22 1 43 GLN HG2 3.400 . 3.400 3.443 3.431 3.465 0.065 5 0 "[ . 1]" 1
265 1 43 GLN H 1 43 GLN HA 2.800 . 2.800 2.832 2.823 2.865 0.065 6 0 "[ . 1]" 1
266 1 43 GLN H 1 43 GLN HG3 3.400 . 5.000 3.600 2.718 4.136 . 0 0 "[ . 1]" 1
267 1 43 GLN H 1 43 GLN HG2 3.400 . 5.000 2.622 2.419 3.133 . 0 0 "[ . 1]" 1
268 1 39 SER H 1 44 ILE MD 5.000 . 6.600 5.347 5.059 5.474 . 0 0 "[ . 1]" 1
269 1 39 SER H 1 44 ILE HG12 5.000 . 6.600 5.895 5.579 6.213 . 0 0 "[ . 1]" 1
270 1 39 SER HA 1 44 ILE H 5.000 . 6.600 5.197 5.020 5.297 . 0 0 "[ . 1]" 1
271 1 40 TYR H 1 44 ILE HA 3.400 . 3.400 2.803 2.417 3.151 . 0 0 "[ . 1]" 1
272 1 40 TYR H 1 44 ILE HB 5.000 . 6.600 5.038 4.545 5.435 . 0 0 "[ . 1]" 1
273 1 40 TYR H 1 44 ILE MD 5.000 . 5.000 2.404 1.891 2.866 . 0 0 "[ . 1]" 1
274 1 40 TYR H 1 44 ILE HG13 5.000 . 5.000 2.972 2.326 3.450 . 0 0 "[ . 1]" 1
275 1 40 TYR H 1 44 ILE HG12 5.000 . 5.000 4.512 3.878 4.982 . 0 0 "[ . 1]" 1
276 1 43 GLN H 1 44 ILE MD 5.000 . 5.000 3.358 2.929 3.788 . 0 0 "[ . 1]" 1
277 1 43 GLN HA 1 44 ILE H 2.800 . 2.800 2.420 2.289 2.558 . 0 0 "[ . 1]" 1
278 1 43 GLN HB2 1 44 ILE H 3.400 . 3.400 2.401 2.135 2.692 . 0 0 "[ . 1]" 1
279 1 43 GLN HG3 1 44 ILE H 5.000 . 5.000 3.956 3.402 4.596 . 0 0 "[ . 1]" 1
280 1 43 GLN HG2 1 44 ILE H 5.000 . 5.000 4.551 3.888 5.071 0.071 1 0 "[ . 1]" 1
281 1 43 GLN H 1 44 ILE H 5.000 . 5.000 4.340 4.288 4.379 . 0 0 "[ . 1]" 1
282 1 44 ILE H 1 44 ILE HB 2.800 . 2.800 2.494 2.384 2.634 . 0 0 "[ . 1]" 1
283 1 44 ILE H 1 44 ILE MD 5.000 . 5.000 2.813 2.587 3.233 . 0 0 "[ . 1]" 1
284 1 44 ILE H 1 44 ILE HG13 3.400 . 4.200 4.263 4.196 4.330 0.130 7 0 "[ . 1]" 1
285 1 37 ARG HG2 1 45 GLY H 5.000 . 5.000 4.883 4.588 5.032 0.032 10 0 "[ . 1]" 1
286 1 38 GLY H 1 45 GLY HA2 5.000 . 5.000 4.650 4.190 5.023 0.023 6 0 "[ . 1]" 1
287 1 38 GLY H 1 45 GLY H 3.400 . 4.200 3.535 3.231 3.818 . 0 0 "[ . 1]" 1
288 1 44 ILE HA 1 45 GLY H 2.800 . 2.800 2.348 2.300 2.381 . 0 0 "[ . 1]" 1
289 1 44 ILE HB 1 45 GLY H 5.000 . 5.000 3.987 3.938 4.046 . 0 0 "[ . 1]" 1
290 1 44 ILE HG13 1 45 GLY H 3.400 . 3.400 3.449 3.417 3.492 0.092 9 0 "[ . 1]" 1
291 1 44 ILE H 1 45 GLY H 5.000 . 5.000 4.483 4.433 4.520 . 0 0 "[ . 1]" 1
292 1 17 LEU H 1 46 TRP HB2 5.000 . 5.000 4.853 4.164 5.080 0.080 8 0 "[ . 1]" 1
293 1 36 TRP HD1 1 46 TRP HE1 5.000 . 6.600 6.598 6.101 6.714 0.114 10 0 "[ . 1]" 1
294 1 37 ARG HD2 1 46 TRP H 5.000 . 5.000 5.006 4.780 5.115 0.115 7 0 "[ . 1]" 1
295 1 38 GLY H 1 46 TRP HA 5.000 . 5.000 3.080 2.588 3.468 . 0 0 "[ . 1]" 1
296 1 45 GLY HA3 1 46 TRP H 3.400 . 3.400 2.187 2.129 2.277 . 0 0 "[ . 1]" 1
297 1 45 GLY HA2 1 46 TRP H 3.400 . 3.400 3.116 2.877 3.419 0.019 8 0 "[ . 1]" 1
298 1 45 GLY H 1 46 TRP H 5.000 . 5.000 4.108 3.796 4.352 . 0 0 "[ . 1]" 1
299 1 46 TRP H 1 46 TRP HD1 5.000 . 5.000 4.861 4.481 5.173 0.173 2 0 "[ . 1]" 1
300 1 17 LEU MD2 1 47 PHE H 5.000 . 5.000 3.748 2.624 4.156 . 0 0 "[ . 1]" 1
301 1 36 TRP HA 1 47 PHE H 5.000 . 6.600 5.284 5.027 5.430 . 0 0 "[ . 1]" 1
302 1 36 TRP HB3 1 47 PHE H 5.000 . 6.600 3.948 3.181 4.842 . 0 0 "[ . 1]" 1
303 1 46 TRP HA 1 47 PHE H 2.800 . 2.800 2.222 2.153 2.258 . 0 0 "[ . 1]" 1
304 1 46 TRP HB3 1 47 PHE H 3.400 . 4.200 3.501 2.896 4.171 . 0 0 "[ . 1]" 1
305 1 46 TRP HB2 1 47 PHE H 5.000 . 5.000 4.205 4.013 4.319 . 0 0 "[ . 1]" 1
306 1 50 ASN HB3 1 50 ASN QD 3.400 . 3.400 2.206 2.126 2.274 . 0 0 "[ . 1]" 1
307 1 50 ASN HB3 1 50 ASN HD22 3.400 . 3.400 3.468 3.439 3.494 0.094 8 0 "[ . 1]" 1
308 1 50 ASN H 1 50 ASN HA 2.800 . 2.800 2.686 2.680 2.690 . 0 0 "[ . 1]" 1
309 1 50 ASN H 1 50 ASN HB3 3.400 . 3.400 3.491 3.479 3.509 0.109 1 0 "[ . 1]" 1
310 1 50 ASN H 1 50 ASN HB2 2.800 . 2.800 2.184 2.168 2.214 . 0 0 "[ . 1]" 1
311 1 50 ASN H 1 50 ASN QD 5.000 . 5.000 4.349 4.304 4.391 . 0 0 "[ . 1]" 1
312 1 50 ASN H 1 50 ASN HD22 5.000 . 5.000 5.049 5.019 5.074 0.074 2 0 "[ . 1]" 1
313 1 7 PHE H 1 51 TYR HA 5.000 . 5.000 4.701 4.173 5.008 0.008 2 0 "[ . 1]" 1
314 1 7 PHE H 1 51 TYR HB3 3.400 . 4.200 2.467 1.921 3.210 . 0 0 "[ . 1]" 1
315 1 7 PHE H 1 51 TYR HB2 5.000 . 6.600 2.877 2.496 3.327 . 0 0 "[ . 1]" 1
316 1 50 ASN HB2 1 51 TYR H 5.000 . 5.000 3.113 2.995 3.267 . 0 0 "[ . 1]" 1
317 1 50 ASN H 1 51 TYR H 2.800 . 3.200 2.900 2.856 2.935 . 0 0 "[ . 1]" 1
318 1 51 TYR H 1 51 TYR HB3 3.400 . 4.200 3.951 3.819 4.003 . 0 0 "[ . 1]" 1
319 1 5 VAL HA 1 52 VAL H 5.000 . 5.000 4.781 4.429 5.047 0.047 9 0 "[ . 1]" 1
320 1 6 LYS H 1 52 VAL HA 2.800 . 3.200 3.115 2.853 3.220 0.020 10 0 "[ . 1]" 1
321 1 6 LYS H 1 52 VAL HB 5.000 . 5.000 4.914 4.519 5.035 0.035 8 0 "[ . 1]" 1
322 1 6 LYS H 1 52 VAL MG1 5.000 . 6.600 3.845 3.376 4.191 . 0 0 "[ . 1]" 1
323 1 50 ASN H 1 52 VAL MG1 5.000 . 6.600 3.598 3.465 3.810 . 0 0 "[ . 1]" 1
324 1 50 ASN H 1 52 VAL H 5.000 . 6.600 4.905 4.811 5.093 . 0 0 "[ . 1]" 1
325 1 51 TYR H 1 52 VAL HA 5.000 . 5.000 4.557 4.512 4.654 . 0 0 "[ . 1]" 1
326 1 51 TYR H 1 52 VAL MG1 5.000 . 5.000 2.162 2.094 2.268 . 0 0 "[ . 1]" 1
327 1 51 TYR H 1 52 VAL MG2 5.000 . 5.000 4.029 3.950 4.093 . 0 0 "[ . 1]" 1
328 1 51 TYR HA 1 52 VAL H 3.400 . 3.400 2.490 2.474 2.508 . 0 0 "[ . 1]" 1
329 1 51 TYR HB3 1 52 VAL H 5.000 . 5.000 4.342 4.290 4.400 . 0 0 "[ . 1]" 1
330 1 51 TYR H 1 52 VAL H 2.800 . 2.800 2.832 2.779 2.940 0.140 5 0 "[ . 1]" 1
331 1 52 VAL H 1 52 VAL HA 2.800 . 2.800 2.915 2.910 2.920 0.120 4 0 "[ . 1]" 1
332 1 52 VAL H 1 52 VAL HB 3.400 . 4.200 3.928 3.910 3.937 . 0 0 "[ . 1]" 1
333 1 52 VAL H 1 52 VAL MG1 2.800 . 3.200 2.459 2.434 2.517 . 0 0 "[ . 1]" 1
334 1 52 VAL H 1 52 VAL MG2 3.400 . 4.200 2.635 2.536 2.711 . 0 0 "[ . 1]" 1
335 1 4 PHE H 1 53 LEU HB3 5.000 . 6.600 2.342 2.013 2.730 . 0 0 "[ . 1]" 1
336 1 4 PHE H 1 53 LEU MD2 5.000 . 6.600 4.057 3.799 4.260 . 0 0 "[ . 1]" 1
337 1 4 PHE HB3 1 53 LEU H 5.000 . 5.000 3.886 2.969 5.041 0.041 4 0 "[ . 1]" 1
338 1 4 PHE HB2 1 53 LEU H 5.000 . 5.000 4.293 3.606 5.007 0.007 7 0 "[ . 1]" 1
339 1 5 VAL HA 1 53 LEU H 3.400 . 4.200 3.494 3.273 3.728 . 0 0 "[ . 1]" 1
340 1 52 VAL HA 1 53 LEU H 2.800 . 2.800 2.382 2.300 2.416 . 0 0 "[ . 1]" 1
341 1 52 VAL HB 1 53 LEU H 2.800 . 2.800 2.629 2.533 2.826 0.026 5 0 "[ . 1]" 1
342 1 52 VAL MG2 1 53 LEU H 3.400 . 4.200 2.890 2.765 3.205 . 0 0 "[ . 1]" 1
343 1 52 VAL H 1 53 LEU H 5.000 . 5.000 4.432 4.403 4.445 . 0 0 "[ . 1]" 1
344 1 53 LEU H 1 53 LEU HB3 2.800 . 3.200 2.973 2.428 3.316 0.116 8 0 "[ . 1]" 1
345 1 53 LEU H 1 53 LEU HB2 2.800 . 3.200 2.635 2.244 3.085 . 0 0 "[ . 1]" 1
346 1 53 LEU H 1 53 LEU MD1 5.000 . 5.000 4.133 4.075 4.229 . 0 0 "[ . 1]" 1
347 1 53 LEU H 1 53 LEU HG 5.000 . 5.000 4.641 4.263 4.892 . 0 0 "[ . 1]" 1
348 1 3 ALA MB 1 54 GLU H 5.000 . 5.000 4.051 3.935 4.119 . 0 0 "[ . 1]" 1
349 1 4 PHE H 1 54 GLU HA 3.400 . 5.000 4.096 3.967 4.280 . 0 0 "[ . 1]" 1
350 1 4 PHE H 1 54 GLU HB2 5.000 . 6.600 5.650 5.553 5.735 . 0 0 "[ . 1]" 1
351 1 4 PHE H 1 54 GLU HG2 5.000 . 6.600 6.498 6.399 6.607 0.007 6 0 "[ . 1]" 1
352 1 53 LEU H 1 54 GLU HA 5.000 . 6.600 4.789 4.669 4.920 . 0 0 "[ . 1]" 1
353 1 53 LEU HA 1 54 GLU H 2.800 . 2.800 2.168 2.150 2.179 . 0 0 "[ . 1]" 1
354 1 53 LEU MD1 1 54 GLU H 5.000 . 5.000 2.488 2.394 2.553 . 0 0 "[ . 1]" 1
355 1 53 LEU HG 1 54 GLU H 5.000 . 5.000 4.283 3.484 5.013 0.013 2 0 "[ . 1]" 1
356 1 54 GLU H 1 54 GLU HB3 2.800 . 2.800 2.554 2.503 2.601 . 0 0 "[ . 1]" 1
357 1 54 GLU HG3 1 55 GLU H 5.000 . 5.000 3.940 3.865 4.060 . 0 0 "[ . 1]" 1
358 1 54 GLU H 1 55 GLU H 5.000 . 5.000 4.471 4.421 4.494 . 0 0 "[ . 1]" 1
359 1 55 GLU H 1 55 GLU HA 2.800 . 2.800 2.924 2.903 2.930 0.130 6 0 "[ . 1]" 1
360 1 55 GLU H 1 55 GLU HB3 3.400 2.400 3.800 3.745 3.657 3.821 0.021 1 0 "[ . 1]" 1
361 1 55 GLU H 1 55 GLU HB2 3.400 2.400 3.800 2.805 2.690 2.970 . 0 0 "[ . 1]" 1
362 1 55 GLU H 1 55 GLU HG3 2.800 . 2.800 2.856 2.837 2.867 0.067 1 0 "[ . 1]" 1
363 1 55 GLU H 1 55 GLU HG2 2.800 . 2.800 2.698 2.437 2.805 0.005 1 0 "[ . 1]" 1
364 1 55 GLU HA 1 56 VAL H 2.800 . 2.800 2.163 2.148 2.205 . 0 0 "[ . 1]" 1
365 1 55 GLU HB3 1 56 VAL H 3.400 . 4.200 3.547 3.095 3.656 . 0 0 "[ . 1]" 1
366 1 55 GLU HB2 1 56 VAL H 3.400 . 4.200 4.101 3.871 4.182 . 0 0 "[ . 1]" 1
367 1 55 GLU HG3 1 56 VAL H 5.000 . 6.600 5.588 5.454 5.631 . 0 0 "[ . 1]" 1
368 1 55 GLU H 1 56 VAL H 5.000 . 5.000 4.282 4.151 4.529 . 0 0 "[ . 1]" 1
369 1 56 VAL H 1 56 VAL HA 2.800 . 2.800 2.883 2.868 2.911 0.111 10 0 "[ . 1]" 1
370 1 56 VAL H 1 56 VAL HB 2.800 . 3.200 2.682 2.557 2.817 . 0 0 "[ . 1]" 1
371 1 56 VAL H 1 56 VAL MG2 2.800 . 3.200 2.166 1.973 2.566 . 0 0 "[ . 1]" 1
372 1 55 GLU HA 1 57 ASP H 5.000 . 5.000 4.895 4.711 5.020 0.020 4 0 "[ . 1]" 1
373 1 56 VAL HA 1 57 ASP H 2.800 . 2.800 2.337 2.281 2.401 . 0 0 "[ . 1]" 1
374 1 57 ASP H 1 57 ASP HA 2.800 . 2.800 2.814 2.761 2.842 0.042 2 0 "[ . 1]" 1
375 1 57 ASP H 1 57 ASP HB3 3.400 . 3.400 2.703 2.549 3.191 . 0 0 "[ . 1]" 1
376 1 57 ASP H 1 57 ASP HB2 2.800 . 2.800 2.392 2.072 2.512 . 0 0 "[ . 1]" 1
377 1 1 ILE HA 1 1 ILE HG13 3.400 . 3.400 3.257 2.984 3.445 0.045 10 0 "[ . 1]" 1
378 1 1 ILE HA 1 1 ILE MG 3.400 . 3.400 2.194 1.974 2.342 . 0 0 "[ . 1]" 1
379 1 1 ILE HB 1 2 PRO HA 5.000 . 5.000 4.917 4.737 5.028 0.028 3 0 "[ . 1]" 1
380 1 1 ILE HA 1 2 PRO HB3 5.000 . 5.000 4.771 4.709 4.838 . 0 0 "[ . 1]" 1
381 1 1 ILE HB 1 2 PRO HD2 5.000 . 5.000 3.936 3.613 4.330 . 0 0 "[ . 1]" 1
382 1 1 ILE HA 1 2 PRO HG3 5.000 . 5.000 4.284 4.203 4.331 . 0 0 "[ . 1]" 1
383 1 2 PRO HA 1 2 PRO HB3 2.800 . 2.800 2.320 2.317 2.323 . 0 0 "[ . 1]" 1
384 1 2 PRO HB2 1 2 PRO HG3 2.800 . 2.800 2.695 2.678 2.723 . 0 0 "[ . 1]" 1
385 1 2 PRO HD3 1 2 PRO HG3 2.800 . 2.800 2.271 2.264 2.277 . 0 0 "[ . 1]" 1
386 1 2 PRO HA 1 2 PRO HG2 3.400 . 4.200 3.890 3.864 3.925 . 0 0 "[ . 1]" 1
387 1 2 PRO HB3 1 3 ALA HA 5.000 . 6.600 5.647 5.604 5.703 . 0 0 "[ . 1]" 1
388 1 2 PRO HG3 1 3 ALA HA 5.000 . 6.600 6.217 6.065 6.394 . 0 0 "[ . 1]" 1
389 1 2 PRO HG2 1 3 ALA HA 5.000 . 5.000 4.735 4.528 4.977 . 0 0 "[ . 1]" 1
390 1 2 PRO HA 1 3 ALA MB 5.000 . 5.000 3.998 3.853 4.106 . 0 0 "[ . 1]" 1
391 1 3 ALA MB 1 4 PHE HB3 5.000 . 6.600 4.954 4.422 5.523 . 0 0 "[ . 1]" 1
392 1 3 ALA MB 1 4 PHE HB2 5.000 . 6.600 4.774 4.517 5.179 . 0 0 "[ . 1]" 1
393 1 4 PHE HA 1 4 PHE HB3 2.800 . 2.800 2.819 2.333 2.994 0.194 7 0 "[ . 1]" 1
394 1 4 PHE HA 1 4 PHE HB2 2.800 . 2.800 2.649 2.268 2.984 0.184 9 0 "[ . 1]" 1
395 1 4 PHE HA 1 5 VAL MG1 5.000 . 6.600 5.478 5.463 5.499 . 0 0 "[ . 1]" 1
396 1 5 VAL HA 1 5 VAL MG2 2.800 . 2.800 2.446 2.292 2.500 . 0 0 "[ . 1]" 1
397 1 6 LYS HA 1 6 LYS HD3 5.000 . 5.000 4.595 4.501 4.755 . 0 0 "[ . 1]" 1
398 1 6 LYS HA 1 6 LYS HG3 2.800 . 3.200 2.863 2.779 2.976 . 0 0 "[ . 1]" 1
399 1 6 LYS HG3 1 7 PHE HB2 5.000 . 6.600 5.947 5.743 6.209 . 0 0 "[ . 1]" 1
400 1 7 PHE HA 1 7 PHE HB3 2.800 . 2.800 2.840 2.783 2.934 0.134 5 0 "[ . 1]" 1
401 1 7 PHE HA 1 8 ALA MB 5.000 . 5.000 3.881 3.792 3.937 . 0 0 "[ . 1]" 1
402 1 8 ALA HA 1 9 TYR HB3 5.000 . 5.000 4.754 4.514 4.988 . 0 0 "[ . 1]" 1
403 1 9 TYR HB2 1 10 VAL MG1 5.000 . 6.600 5.870 5.736 6.010 . 0 0 "[ . 1]" 1
404 1 10 VAL MG2 1 11 ALA HA 5.000 . 5.000 4.369 3.894 4.584 . 0 0 "[ . 1]" 1
405 1 11 ALA HA 1 12 GLU HA 5.000 . 5.000 4.372 4.333 4.391 . 0 0 "[ . 1]" 1
406 1 11 ALA MB 1 12 GLU HG3 5.000 . 5.000 4.505 3.820 5.017 0.017 6 0 "[ . 1]" 1
407 1 13 ARG HB3 1 13 ARG HD3 3.400 . 3.400 3.292 3.218 3.398 . 0 0 "[ . 1]" 1
408 1 13 ARG HA 1 13 ARG HD2 3.400 . 4.200 4.261 4.181 4.322 0.122 7 0 "[ . 1]" 1
409 1 13 ARG HD3 1 13 ARG HG2 2.800 . 2.800 2.262 2.208 2.463 . 0 0 "[ . 1]" 1
410 1 13 ARG HA 1 14 GLU HA 5.000 . 5.000 4.322 4.298 4.346 . 0 0 "[ . 1]" 1
411 1 13 ARG HD3 1 14 GLU HA 5.000 . 5.000 4.687 4.246 5.026 0.026 7 0 "[ . 1]" 1
412 1 13 ARG HB3 1 14 GLU HG2 5.000 . 5.000 5.005 4.915 5.058 0.058 2 0 "[ . 1]" 1
413 1 13 ARG HB2 1 14 GLU HG2 5.000 . 5.000 4.325 3.329 4.794 . 0 0 "[ . 1]" 1
414 1 13 ARG HG2 1 15 ASP HB3 5.000 . 5.000 4.694 4.034 5.007 0.007 4 0 "[ . 1]" 1
415 1 13 ARG HG2 1 15 ASP HB2 5.000 . 5.000 5.040 5.010 5.092 0.092 9 0 "[ . 1]" 1
416 1 15 ASP HA 1 15 ASP HB3 2.800 . 3.200 2.996 2.942 3.036 . 0 0 "[ . 1]" 1
417 1 11 ALA HA 1 16 GLU HB2 5.000 . 6.600 6.494 5.987 6.763 0.163 2 0 "[ . 1]" 1
418 1 11 ALA MB 1 16 GLU HB2 5.000 . 6.600 4.188 3.725 4.739 . 0 0 "[ . 1]" 1
419 1 11 ALA HA 1 16 GLU HG3 5.000 . 5.000 4.741 4.188 5.027 0.027 10 0 "[ . 1]" 1
420 1 11 ALA MB 1 16 GLU HG3 5.000 . 5.000 2.757 1.954 3.458 . 0 0 "[ . 1]" 1
421 1 12 GLU HA 1 16 GLU HG3 5.000 . 6.600 3.667 2.518 5.391 . 0 0 "[ . 1]" 1
422 1 12 GLU HA 1 16 GLU HG2 3.400 . 4.200 3.173 2.289 4.002 . 0 0 "[ . 1]" 1
423 1 13 ARG HD3 1 16 GLU HG2 5.000 . 6.600 4.804 3.239 6.615 0.015 2 0 "[ . 1]" 1
424 1 16 GLU HA 1 16 GLU HG3 3.400 . 4.200 3.206 2.752 4.044 . 0 0 "[ . 1]" 1
425 1 16 GLU HB3 1 16 GLU HG3 2.800 . 2.800 2.880 2.527 2.981 0.181 10 0 "[ . 1]" 1
426 1 16 GLU HA 1 16 GLU HG2 3.400 . 4.200 3.751 3.301 3.883 . 0 0 "[ . 1]" 1
427 1 16 GLU HA 1 17 LEU HB3 5.000 . 5.000 4.676 4.189 5.120 0.120 3 0 "[ . 1]" 1
428 1 16 GLU HB2 1 17 LEU HB3 5.000 . 6.600 6.385 5.738 6.669 0.069 9 0 "[ . 1]" 1
429 1 16 GLU HG2 1 17 LEU HB3 5.000 . 6.600 6.084 5.200 6.625 0.025 6 0 "[ . 1]" 1
430 1 17 LEU HB2 1 17 LEU MD2 3.400 . 3.400 2.532 2.174 3.145 . 0 0 "[ . 1]" 1
431 1 10 VAL MG1 1 18 SER HB3 5.000 . 6.600 5.278 4.527 6.610 0.010 6 0 "[ . 1]" 1
432 1 11 ALA HA 1 18 SER HB3 5.000 . 5.000 4.934 4.588 5.031 0.031 7 0 "[ . 1]" 1
433 1 11 ALA MB 1 18 SER HB3 5.000 . 5.000 4.161 2.916 4.783 . 0 0 "[ . 1]" 1
434 1 11 ALA HA 1 18 SER HB2 5.000 . 5.000 5.022 5.000 5.036 0.036 7 0 "[ . 1]" 1
435 1 11 ALA MB 1 18 SER HB2 5.000 . 5.000 4.145 3.293 4.554 . 0 0 "[ . 1]" 1
436 1 17 LEU HB2 1 18 SER HB2 5.000 . 6.600 6.190 5.827 6.507 . 0 0 "[ . 1]" 1
437 1 8 ALA HA 1 19 LEU HA 5.000 . 5.000 4.217 3.897 4.874 . 0 0 "[ . 1]" 1
438 1 8 ALA HA 1 19 LEU HB3 5.000 . 5.000 3.125 2.156 4.612 . 0 0 "[ . 1]" 1
439 1 8 ALA HA 1 19 LEU HB2 5.000 . 5.000 2.445 1.794 3.202 0.006 10 0 "[ . 1]" 1
440 1 8 ALA HA 1 19 LEU MD1 5.000 . 5.000 3.748 3.302 4.293 . 0 0 "[ . 1]" 1
441 1 9 TYR HB3 1 19 LEU HB3 5.000 . 5.000 4.346 3.660 4.942 . 0 0 "[ . 1]" 1
442 1 9 TYR HB2 1 19 LEU HB3 5.000 . 5.000 4.341 3.372 5.035 0.035 5 0 "[ . 1]" 1
443 1 9 TYR HB3 1 19 LEU HB2 5.000 . 5.000 3.112 1.930 4.342 . 0 0 "[ . 1]" 1
444 1 9 TYR HB2 1 19 LEU HB2 5.000 . 5.000 3.078 2.099 4.221 . 0 0 "[ . 1]" 1
445 1 9 TYR HB2 1 19 LEU MD1 5.000 . 5.000 2.867 1.879 4.901 . 0 0 "[ . 1]" 1
446 1 9 TYR HB2 1 19 LEU HG 5.000 . 6.600 2.928 2.003 3.660 . 0 0 "[ . 1]" 1
447 1 19 LEU HB3 1 19 LEU MD1 3.400 . 3.400 2.408 2.248 2.617 . 0 0 "[ . 1]" 1
448 1 19 LEU HB2 1 19 LEU MD1 3.400 . 3.400 2.515 2.035 3.186 . 0 0 "[ . 1]" 1
449 1 19 LEU HA 1 19 LEU MD2 2.800 . 2.800 2.448 2.184 2.839 0.039 3 0 "[ . 1]" 1
450 1 8 ALA MB 1 20 VAL HA 5.000 . 5.000 2.656 2.291 3.191 . 0 0 "[ . 1]" 1
451 1 8 ALA HA 1 20 VAL HB 5.000 . 5.000 4.998 4.906 5.048 0.048 8 0 "[ . 1]" 1
452 1 8 ALA HA 1 20 VAL MG1 5.000 . 5.000 4.934 4.773 5.039 0.039 3 0 "[ . 1]" 1
453 1 19 LEU MD1 1 20 VAL HA 5.000 . 6.600 5.852 4.847 6.341 . 0 0 "[ . 1]" 1
454 1 19 LEU HA 1 20 VAL MG2 5.000 . 5.000 3.256 3.132 3.422 . 0 0 "[ . 1]" 1
455 1 20 VAL HA 1 20 VAL MG1 2.800 . 2.800 2.091 2.054 2.119 . 0 0 "[ . 1]" 1
456 1 7 PHE HA 1 21 LYS HG2 5.000 . 6.600 6.452 5.698 6.677 0.077 10 0 "[ . 1]" 1
457 1 20 VAL HA 1 21 LYS HA 5.000 . 5.000 4.334 4.295 4.375 . 0 0 "[ . 1]" 1
458 1 20 VAL MG1 1 21 LYS HB2 5.000 . 6.600 4.095 3.248 5.281 . 0 0 "[ . 1]" 1
459 1 5 VAL MG1 1 23 SER HA 5.000 . 6.600 5.921 5.160 6.538 . 0 0 "[ . 1]" 1
460 1 20 VAL MG2 1 23 SER HA 5.000 . 6.600 5.025 4.641 5.432 . 0 0 "[ . 1]" 1
461 1 20 VAL MG2 1 23 SER HB3 5.000 . 5.000 2.864 1.986 3.682 . 0 0 "[ . 1]" 1
462 1 22 GLY HA3 1 23 SER HA 5.000 . 5.000 4.522 4.474 4.583 . 0 0 "[ . 1]" 1
463 1 23 SER HA 1 23 SER HB3 2.800 . 2.800 2.869 2.743 2.997 0.197 7 0 "[ . 1]" 1
464 1 23 SER HA 1 23 SER HB2 2.800 . 2.800 2.787 2.502 2.916 0.116 2 0 "[ . 1]" 1
465 1 3 ALA MB 1 24 ARG HD3 5.000 . 5.000 4.831 4.354 5.031 0.031 4 0 "[ . 1]" 1
466 1 3 ALA HA 1 24 ARG HD2 5.000 . 5.000 4.595 4.152 5.019 0.019 3 0 "[ . 1]" 1
467 1 4 PHE HA 1 24 ARG HA 2.800 . 3.600 2.722 2.449 2.955 . 0 0 "[ . 1]" 1
468 1 4 PHE HA 1 24 ARG HB2 5.000 . 5.000 5.055 5.028 5.110 0.110 9 0 "[ . 1]" 1
469 1 4 PHE HA 1 24 ARG HG3 5.000 . 5.000 4.628 4.449 4.767 . 0 0 "[ . 1]" 1
470 1 4 PHE HA 1 24 ARG HG2 3.400 . 3.400 3.265 2.861 3.438 0.038 4 0 "[ . 1]" 1
471 1 20 VAL MG2 1 24 ARG HA 5.000 . 6.600 5.146 4.938 5.569 . 0 0 "[ . 1]" 1
472 1 20 VAL MG1 1 24 ARG HG2 5.000 . 6.600 6.540 6.351 6.633 0.033 4 0 "[ . 1]" 1
473 1 20 VAL MG2 1 24 ARG HG2 5.000 . 6.600 6.549 6.393 6.657 0.057 10 0 "[ . 1]" 1
474 1 23 SER HA 1 24 ARG HA 5.000 . 5.000 4.406 4.342 4.436 . 0 0 "[ . 1]" 1
475 1 23 SER HA 1 24 ARG HB3 5.000 . 6.600 5.730 5.663 5.766 . 0 0 "[ . 1]" 1
476 1 23 SER HA 1 24 ARG HG2 5.000 . 5.000 3.708 3.367 4.343 . 0 0 "[ . 1]" 1
477 1 24 ARG HA 1 24 ARG HB2 2.800 . 2.800 2.986 2.957 2.994 0.194 8 0 "[ . 1]" 1
478 1 24 ARG HA 1 24 ARG HD3 5.000 . 5.000 2.976 2.680 3.126 . 0 0 "[ . 1]" 1
479 1 24 ARG HA 1 24 ARG HD2 5.000 . 5.000 3.563 3.306 4.065 . 0 0 "[ . 1]" 1
480 1 24 ARG HA 1 24 ARG HG2 3.400 . 3.400 2.509 2.243 2.631 . 0 0 "[ . 1]" 1
481 1 3 ALA MB 1 25 VAL HB 5.000 . 5.000 2.638 1.992 3.430 . 0 0 "[ . 1]" 1
482 1 3 ALA HA 1 25 VAL MG2 5.000 . 6.600 5.865 5.371 6.552 . 0 0 "[ . 1]" 1
483 1 24 ARG HA 1 25 VAL HA 5.000 . 5.000 4.405 4.386 4.424 . 0 0 "[ . 1]" 1
484 1 24 ARG HD2 1 25 VAL HA 5.000 . 6.600 6.421 6.146 6.604 0.004 9 0 "[ . 1]" 1
485 1 24 ARG HA 1 25 VAL MG2 5.000 . 5.000 3.294 3.101 3.625 . 0 0 "[ . 1]" 1
486 1 2 PRO HB3 1 26 THR HA 5.000 . 5.000 3.397 2.953 4.160 . 0 0 "[ . 1]" 1
487 1 2 PRO HA 1 26 THR HG1 5.000 . 6.600 5.896 5.272 6.275 . 0 0 "[ . 1]" 1
488 1 25 VAL HA 1 26 THR HA 5.000 . 5.000 4.342 4.322 4.384 . 0 0 "[ . 1]" 1
489 1 25 VAL MG1 1 26 THR HA 5.000 . 5.000 3.942 3.801 4.084 . 0 0 "[ . 1]" 1
490 1 26 THR HA 1 26 THR HG1 2.800 . 3.200 3.368 3.237 3.392 0.192 1 0 "[ . 1]" 1
491 1 26 THR HB 1 26 THR HG1 2.800 . 2.800 2.677 2.326 2.776 . 0 0 "[ . 1]" 1
492 1 26 THR HG1 1 27 VAL HA 5.000 . 5.000 4.591 3.682 4.911 . 0 0 "[ . 1]" 1
493 1 26 THR HA 1 27 VAL MG1 5.000 . 5.000 3.908 3.822 3.972 . 0 0 "[ . 1]" 1
494 1 27 VAL HA 1 27 VAL MG1 3.400 . 3.400 3.198 3.190 3.208 . 0 0 "[ . 1]" 1
495 1 27 VAL HA 1 27 VAL MG2 3.400 . 3.400 2.307 2.203 2.395 . 0 0 "[ . 1]" 1
496 1 27 VAL MG2 1 28 MET HA 5.000 . 5.000 4.253 3.547 4.621 . 0 0 "[ . 1]" 1
497 1 28 MET HA 1 28 MET HG3 3.400 . 4.200 3.558 2.484 4.183 . 0 0 "[ . 1]" 1
498 1 28 MET HA 1 28 MET HG2 3.400 . 3.400 3.308 2.718 3.529 0.129 2 0 "[ . 1]" 1
499 1 28 MET HB2 1 29 GLU HA 5.000 . 5.000 4.564 4.327 4.752 . 0 0 "[ . 1]" 1
500 1 29 GLU HB3 1 31 CYS HA 5.000 . 6.600 6.584 5.973 6.731 0.131 9 0 "[ . 1]" 1
501 1 30 LYS HA 1 31 CYS HA 5.000 . 5.000 4.406 4.365 4.421 . 0 0 "[ . 1]" 1
502 1 31 CYS HA 1 32 SER HB2 5.000 . 5.000 4.463 4.143 4.705 . 0 0 "[ . 1]" 1
503 1 33 ASP HA 1 33 ASP HB3 2.800 . 2.800 2.684 2.498 2.803 0.003 1 0 "[ . 1]" 1
504 1 29 GLU HG3 1 36 TRP HA 3.400 . 4.200 4.020 3.326 4.242 0.042 10 0 "[ . 1]" 1
505 1 29 GLU HG2 1 36 TRP HB3 5.000 . 5.000 4.908 4.243 5.064 0.064 6 0 "[ . 1]" 1
506 1 35 TRP HB3 1 36 TRP HA 5.000 . 6.600 5.589 4.989 5.962 . 0 0 "[ . 1]" 1
507 1 29 GLU HG2 1 37 ARG HA 5.000 . 5.000 4.262 3.721 5.080 0.080 7 0 "[ . 1]" 1
508 1 37 ARG HA 1 37 ARG HG3 3.400 . 3.400 2.408 2.102 3.148 . 0 0 "[ . 1]" 1
509 1 25 VAL MG1 1 38 GLY HA2 5.000 . 6.600 5.150 4.762 5.546 . 0 0 "[ . 1]" 1
510 1 26 THR HG1 1 38 GLY HA2 5.000 . 5.000 4.379 4.065 4.864 . 0 0 "[ . 1]" 1
511 1 27 VAL MG1 1 38 GLY HA2 5.000 . 6.600 5.812 5.390 6.365 . 0 0 "[ . 1]" 1
512 1 28 MET HG2 1 38 GLY HA2 5.000 . 5.000 4.395 3.346 5.052 0.052 3 0 "[ . 1]" 1
513 1 26 THR HB 1 39 SER HB3 5.000 . 5.000 4.787 4.219 5.141 0.141 2 0 "[ . 1]" 1
514 1 26 THR HB 1 39 SER HB2 3.400 . 3.400 3.312 3.121 3.499 0.099 2 0 "[ . 1]" 1
515 1 39 SER HA 1 39 SER HB3 2.800 . 2.800 2.334 2.237 2.586 . 0 0 "[ . 1]" 1
516 1 25 VAL HB 1 40 TYR HB3 5.000 . 6.600 6.018 4.497 6.662 0.062 6 0 "[ . 1]" 1
517 1 25 VAL MG2 1 40 TYR HB3 5.000 . 5.000 4.140 2.662 4.912 . 0 0 "[ . 1]" 1
518 1 25 VAL MG2 1 40 TYR HB2 5.000 . 5.000 3.999 2.942 5.028 0.028 6 0 "[ . 1]" 1
519 1 40 TYR HA 1 41 ASN HA 5.000 . 5.000 4.317 4.300 4.349 . 0 0 "[ . 1]" 1
520 1 41 ASN HA 1 41 ASN HB3 2.800 . 2.800 2.344 2.275 2.434 . 0 0 "[ . 1]" 1
521 1 41 ASN HA 1 41 ASN HB2 2.800 . 2.800 2.771 2.584 3.001 0.201 4 0 "[ . 1]" 1
522 1 40 TYR HA 1 43 GLN HG2 5.000 . 6.600 6.002 5.057 6.614 0.014 1 0 "[ . 1]" 1
523 1 42 GLY HA3 1 43 GLN HG3 5.000 . 6.600 5.139 3.955 5.780 . 0 0 "[ . 1]" 1
524 1 43 GLN HA 1 43 GLN HG3 3.400 . 4.200 3.916 3.697 4.070 . 0 0 "[ . 1]" 1
525 1 38 GLY HA2 1 44 ILE HA 5.000 . 6.600 6.259 6.166 6.420 . 0 0 "[ . 1]" 1
526 1 38 GLY HA2 1 44 ILE MG 5.000 . 6.600 4.961 4.587 5.217 . 0 0 "[ . 1]" 1
527 1 39 SER HA 1 44 ILE HA 2.800 . 2.800 2.378 2.198 2.488 . 0 0 "[ . 1]" 1
528 1 39 SER HB3 1 44 ILE HA 3.400 . 4.200 3.872 3.444 4.229 0.029 1 0 "[ . 1]" 1
529 1 39 SER HB2 1 44 ILE HA 5.000 . 6.600 4.958 4.529 5.234 . 0 0 "[ . 1]" 1
530 1 39 SER HA 1 44 ILE HG13 5.000 . 5.000 1.973 1.798 2.265 0.002 1 0 "[ . 1]" 1
531 1 39 SER HB3 1 44 ILE HG13 3.400 . 3.400 2.060 1.822 2.402 . 0 0 "[ . 1]" 1
532 1 39 SER HA 1 44 ILE HG12 5.000 . 5.000 3.667 3.424 4.015 . 0 0 "[ . 1]" 1
533 1 39 SER HB3 1 44 ILE HG12 5.000 . 5.000 2.989 2.729 3.268 . 0 0 "[ . 1]" 1
534 1 39 SER HB2 1 44 ILE HG12 5.000 . 5.000 4.524 4.101 5.008 0.008 2 0 "[ . 1]" 1
535 1 39 SER HA 1 44 ILE MG 5.000 . 6.600 3.231 2.882 3.558 . 0 0 "[ . 1]" 1
536 1 39 SER HB3 1 44 ILE MG 5.000 . 6.600 3.992 3.442 4.393 . 0 0 "[ . 1]" 1
537 1 40 TYR HB3 1 44 ILE MD 5.000 . 5.000 4.913 4.580 5.133 0.133 10 0 "[ . 1]" 1
538 1 43 GLN HG3 1 44 ILE HA 5.000 . 5.000 4.551 4.165 5.019 0.019 1 0 "[ . 1]" 1
539 1 43 GLN HG3 1 44 ILE HB 5.000 . 6.600 6.144 5.670 6.647 0.047 1 0 "[ . 1]" 1
540 1 44 ILE HA 1 44 ILE HG13 2.800 . 3.200 2.224 2.070 2.357 . 0 0 "[ . 1]" 1
541 1 44 ILE HA 1 44 ILE HG12 3.400 . 4.200 3.523 3.425 3.565 . 0 0 "[ . 1]" 1
542 1 44 ILE HA 1 44 ILE MG 3.400 . 3.400 2.682 2.656 2.713 . 0 0 "[ . 1]" 1
543 1 44 ILE MG 1 45 GLY HA3 5.000 . 5.000 3.696 3.555 3.834 . 0 0 "[ . 1]" 1
544 1 16 GLU HA 1 46 TRP HB3 5.000 . 5.000 4.188 2.880 5.047 0.047 10 0 "[ . 1]" 1
545 1 36 TRP HB2 1 46 TRP HA 5.000 . 6.600 6.078 5.404 6.643 0.043 1 0 "[ . 1]" 1
546 1 37 ARG HA 1 46 TRP HA 2.800 . 3.200 2.387 1.826 2.650 . 0 0 "[ . 1]" 1
547 1 37 ARG HB2 1 46 TRP HA 5.000 . 5.000 4.793 4.264 5.052 0.052 8 0 "[ . 1]" 1
548 1 37 ARG HD2 1 46 TRP HA 5.000 . 5.000 3.981 3.442 4.771 . 0 0 "[ . 1]" 1
549 1 37 ARG HG3 1 46 TRP HA 5.000 . 5.000 3.574 3.272 4.062 . 0 0 "[ . 1]" 1
550 1 45 GLY HA3 1 46 TRP HB3 5.000 . 6.600 5.208 4.721 5.790 . 0 0 "[ . 1]" 1
551 1 17 LEU MD2 1 47 PHE HA 5.000 . 5.000 3.358 2.048 4.600 . 0 0 "[ . 1]" 1
552 1 17 LEU MD2 1 47 PHE HB3 5.000 . 5.000 4.652 3.694 5.079 0.079 9 0 "[ . 1]" 1
553 1 17 LEU MD2 1 47 PHE HB2 5.000 . 5.000 4.524 2.654 5.033 0.033 7 0 "[ . 1]" 1
554 1 47 PHE HB2 1 48 PRO HB2 5.000 . 6.600 6.340 5.936 6.718 0.118 5 0 "[ . 1]" 1
555 1 48 PRO HA 1 49 SER HA 5.000 . 6.600 4.794 4.453 4.962 . 0 0 "[ . 1]" 1
556 1 48 PRO HA 1 49 SER HB2 5.000 . 5.000 4.774 4.362 5.089 0.089 2 0 "[ . 1]" 1
557 1 49 SER HA 1 49 SER HB3 2.800 . 2.800 2.847 2.784 2.967 0.167 3 0 "[ . 1]" 1
558 1 49 SER HA 1 49 SER HB2 2.800 . 2.800 2.786 2.298 2.880 0.080 9 0 "[ . 1]" 1
559 1 50 ASN HA 1 50 ASN HB3 2.800 . 2.800 2.706 2.689 2.720 . 0 0 "[ . 1]" 1
560 1 50 ASN HA 1 50 ASN HB2 2.800 . 2.800 2.932 2.928 2.941 0.141 1 0 "[ . 1]" 1
561 1 6 LYS HD2 1 51 TYR HA 5.000 . 6.600 3.048 1.980 3.775 . 0 0 "[ . 1]" 1
562 1 6 LYS HE2 1 51 TYR HA 5.000 . 5.000 4.495 3.485 5.036 0.036 6 0 "[ . 1]" 1
563 1 6 LYS HG3 1 51 TYR HA 5.000 . 5.000 4.407 4.018 4.996 . 0 0 "[ . 1]" 1
564 1 6 LYS HG2 1 51 TYR HB3 5.000 . 5.000 4.708 4.445 4.906 . 0 0 "[ . 1]" 1
565 1 6 LYS HB2 1 51 TYR HB2 5.000 . 5.000 3.498 2.830 3.799 . 0 0 "[ . 1]" 1
566 1 7 PHE HB3 1 51 TYR HA 5.000 . 6.600 6.526 6.080 6.622 0.022 10 0 "[ . 1]" 1
567 1 4 PHE HB2 1 52 VAL HA 5.000 . 6.600 5.955 5.110 6.644 0.044 3 0 "[ . 1]" 1
568 1 5 VAL HA 1 52 VAL HA 2.800 . 3.200 2.133 1.916 2.398 . 0 0 "[ . 1]" 1
569 1 5 VAL HA 1 52 VAL HB 5.000 . 6.600 3.198 2.653 3.671 . 0 0 "[ . 1]" 1
570 1 5 VAL HA 1 52 VAL MG1 5.000 . 5.000 3.071 2.350 3.656 . 0 0 "[ . 1]" 1
571 1 6 LYS HD2 1 52 VAL HA 5.000 . 5.000 3.965 3.224 4.710 . 0 0 "[ . 1]" 1
572 1 6 LYS HG3 1 52 VAL HA 3.400 . 3.400 3.259 2.811 3.418 0.018 4 0 "[ . 1]" 1
573 1 51 TYR HA 1 52 VAL MG1 5.000 . 5.000 3.819 3.783 3.859 . 0 0 "[ . 1]" 1
574 1 51 TYR HB2 1 52 VAL MG1 5.000 . 5.000 3.781 3.711 3.927 . 0 0 "[ . 1]" 1
575 1 51 TYR HA 1 52 VAL MG2 5.000 . 5.000 4.810 4.684 4.885 . 0 0 "[ . 1]" 1
576 1 52 VAL HA 1 52 VAL HB 2.800 . 2.800 2.293 2.278 2.315 . 0 0 "[ . 1]" 1
577 1 52 VAL HA 1 52 VAL MG2 3.400 . 3.400 3.160 3.146 3.176 . 0 0 "[ . 1]" 1
578 1 3 ALA MB 1 53 LEU HB3 5.000 . 5.000 4.077 3.933 4.312 . 0 0 "[ . 1]" 1
579 1 3 ALA MB 1 53 LEU HB2 5.000 . 5.000 4.636 4.196 5.019 0.019 6 0 "[ . 1]" 1
580 1 4 PHE HB3 1 53 LEU HB3 5.000 . 6.600 2.822 1.964 3.924 . 0 0 "[ . 1]" 1
581 1 4 PHE HB2 1 53 LEU HB3 5.000 . 6.600 2.864 1.955 3.799 . 0 0 "[ . 1]" 1
582 1 4 PHE HB3 1 53 LEU HB2 5.000 . 6.600 2.823 1.933 4.361 . 0 0 "[ . 1]" 1
583 1 4 PHE HA 1 53 LEU MD2 5.000 . 5.000 5.077 5.025 5.119 0.119 7 0 "[ . 1]" 1
584 1 4 PHE HB3 1 53 LEU MD2 5.000 . 5.000 2.977 2.378 3.686 . 0 0 "[ . 1]" 1
585 1 4 PHE HB2 1 53 LEU MD2 5.000 . 5.000 3.444 2.369 4.599 . 0 0 "[ . 1]" 1
586 1 52 VAL HA 1 53 LEU HB2 5.000 . 5.000 4.161 3.961 4.474 . 0 0 "[ . 1]" 1
587 1 53 LEU HA 1 53 LEU HB3 2.800 . 2.800 2.904 2.807 2.999 0.199 1 0 "[ . 1]" 1
588 1 53 LEU HA 1 53 LEU HB2 2.800 . 2.800 2.685 2.378 2.879 0.079 2 0 "[ . 1]" 1
589 1 53 LEU HA 1 53 LEU MD1 3.400 . 3.400 1.929 1.841 2.141 . 0 0 "[ . 1]" 1
590 1 53 LEU HB3 1 53 LEU HG 2.800 . 2.800 2.329 2.267 2.411 . 0 0 "[ . 1]" 1
591 1 53 LEU HB2 1 53 LEU HG 2.800 . 2.800 2.798 2.583 2.992 0.192 1 0 "[ . 1]" 1
592 1 3 ALA MB 1 54 GLU HA 3.400 . 3.400 2.247 2.033 2.432 . 0 0 "[ . 1]" 1
593 1 3 ALA MB 1 54 GLU HB3 5.000 . 5.000 4.454 4.346 4.577 . 0 0 "[ . 1]" 1
594 1 3 ALA HA 1 54 GLU HB2 5.000 . 5.000 5.041 5.014 5.067 0.067 10 0 "[ . 1]" 1
595 1 3 ALA MB 1 54 GLU HG3 5.000 . 5.000 3.813 3.712 4.161 . 0 0 "[ . 1]" 1
596 1 3 ALA HA 1 54 GLU HG2 5.000 . 5.000 4.909 4.784 5.028 0.028 2 0 "[ . 1]" 1
597 1 3 ALA MB 1 54 GLU HG2 5.000 . 5.000 3.729 3.521 3.911 . 0 0 "[ . 1]" 1
598 1 53 LEU MD1 1 54 GLU HA 5.000 . 5.000 4.528 4.022 4.609 . 0 0 "[ . 1]" 1
599 1 53 LEU MD1 1 54 GLU HG3 5.000 . 6.600 6.601 6.247 6.673 0.073 2 0 "[ . 1]" 1
600 1 53 LEU MD1 1 54 GLU HG2 5.000 . 6.600 6.039 5.515 6.165 . 0 0 "[ . 1]" 1
601 1 54 GLU HA 1 54 GLU HB2 2.800 . 2.800 2.453 2.427 2.476 . 0 0 "[ . 1]" 1
602 1 54 GLU HA 1 54 GLU HG3 3.400 . 3.400 3.244 3.128 3.376 . 0 0 "[ . 1]" 1
603 1 54 GLU HB2 1 54 GLU HG3 2.800 . 2.800 2.202 2.197 2.210 . 0 0 "[ . 1]" 1
604 1 54 GLU HB2 1 54 GLU HG2 2.800 . 2.800 2.818 2.759 2.866 0.066 8 0 "[ . 1]" 1
605 1 1 ILE HB 1 55 GLU HG3 5.000 . 5.000 3.683 3.169 4.276 . 0 0 "[ . 1]" 1
606 1 1 ILE MD 1 55 GLU HG3 5.000 . 5.000 4.423 4.078 4.727 . 0 0 "[ . 1]" 1
607 1 1 ILE MG 1 55 GLU HG3 5.000 . 5.000 2.964 1.932 3.860 . 0 0 "[ . 1]" 1
608 1 1 ILE MG 1 55 GLU HG2 5.000 . 5.000 4.217 3.324 5.012 0.012 2 0 "[ . 1]" 1
609 1 54 GLU HG2 1 55 GLU HA 3.400 . 4.200 4.192 4.078 4.219 0.019 8 0 "[ . 1]" 1
610 1 54 GLU HG2 1 55 GLU HB3 5.000 . 6.600 5.659 5.535 5.768 . 0 0 "[ . 1]" 1
611 1 54 GLU HB3 1 55 GLU HB2 5.000 . 6.600 6.611 6.564 6.652 0.052 5 0 "[ . 1]" 1
612 1 55 GLU HA 1 55 GLU HB3 2.800 . 2.800 2.340 2.306 2.364 . 0 0 "[ . 1]" 1
613 1 55 GLU HB3 1 55 GLU HG3 2.800 . 2.800 2.887 2.843 2.916 0.116 1 0 "[ . 1]" 1
614 1 55 GLU HB2 1 55 GLU HG3 2.800 . 2.800 2.204 2.196 2.218 . 0 0 "[ . 1]" 1
615 1 55 GLU HB3 1 55 GLU HG2 2.800 . 2.800 2.744 2.690 2.813 0.013 8 0 "[ . 1]" 1
616 1 55 GLU HB2 1 55 GLU HG2 2.800 . 2.800 2.889 2.847 2.916 0.116 1 0 "[ . 1]" 1
617 1 1 ILE HB 1 56 VAL MG2 5.000 . 6.600 6.499 6.284 6.631 0.031 4 0 "[ . 1]" 1
618 1 30 LYS HG2 1 56 VAL MG1 5.000 . 6.600 6.159 5.295 6.627 0.027 2 0 "[ . 1]" 1
619 1 30 LYS HG3 1 56 VAL MG2 5.000 . 6.600 5.979 4.484 6.628 0.028 6 0 "[ . 1]" 1
620 1 55 GLU HB2 1 56 VAL HA 5.000 . 5.000 4.825 4.670 4.929 . 0 0 "[ . 1]" 1
621 1 55 GLU HB2 1 56 VAL HB 5.000 . 6.600 6.375 6.083 6.489 . 0 0 "[ . 1]" 1
622 1 55 GLU HA 1 56 VAL MG2 5.000 . 5.000 3.535 3.409 3.810 . 0 0 "[ . 1]" 1
623 1 56 VAL HA 1 56 VAL MG2 3.400 . 3.400 2.483 2.312 2.560 . 0 0 "[ . 1]" 1
624 1 1 ILE HG13 1 57 ASP HB3 3.400 . 4.200 3.548 3.025 4.169 . 0 0 "[ . 1]" 1
625 1 55 GLU HA 1 57 ASP HB2 5.000 . 6.600 6.124 5.706 6.606 0.006 4 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 19
_Distance_constraint_stats_list.Viol_count 39
_Distance_constraint_stats_list.Viol_total 33.816
_Distance_constraint_stats_list.Viol_max 0.247
_Distance_constraint_stats_list.Viol_rms 0.0495
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0178
_Distance_constraint_stats_list.Viol_average_violations_only 0.0867
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 3 ALA 0.117 0.070 2 0 "[ . 1]"
1 4 PHE 0.002 0.002 9 0 "[ . 1]"
1 6 LYS 0.000 0.000 . 0 "[ . 1]"
1 25 VAL 0.117 0.070 2 0 "[ . 1]"
1 36 TRP 0.524 0.111 10 0 "[ . 1]"
1 38 GLY 0.380 0.074 7 0 "[ . 1]"
1 45 GLY 0.380 0.074 7 0 "[ . 1]"
1 47 PHE 0.524 0.111 10 0 "[ . 1]"
1 48 PRO 0.351 0.117 3 0 "[ . 1]"
1 49 SER 2.007 0.247 1 0 "[ . 1]"
1 51 TYR 0.351 0.117 3 0 "[ . 1]"
1 52 VAL 2.007 0.247 1 0 "[ . 1]"
1 53 LEU 0.002 0.002 9 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 6 LYS H 1 51 TYR O 2.200 . 2.200 1.956 1.725 2.179 . 0 0 "[ . 1]" 2
2 1 4 PHE O 1 53 LEU N 3.300 2.400 3.300 2.554 2.489 2.743 . 0 0 "[ . 1]" 2
3 1 4 PHE O 1 53 LEU H 2.200 . 2.200 1.903 1.739 2.202 0.002 9 0 "[ . 1]" 2
4 1 4 PHE N 1 53 LEU O 3.300 2.400 3.300 2.744 2.658 2.895 . 0 0 "[ . 1]" 2
5 1 4 PHE H 1 53 LEU O 2.200 . 2.200 1.901 1.811 2.062 . 0 0 "[ . 1]" 2
6 1 38 GLY O 1 45 GLY N 3.300 2.400 3.300 3.151 3.018 3.249 . 0 0 "[ . 1]" 2
7 1 38 GLY O 1 45 GLY H 2.200 . 2.200 2.186 2.075 2.274 0.074 7 0 "[ . 1]" 2
8 1 38 GLY N 1 45 GLY O 3.300 2.400 3.300 2.988 2.552 3.230 . 0 0 "[ . 1]" 2
9 1 38 GLY H 1 45 GLY O 2.200 . 2.200 2.084 1.602 2.252 0.052 1 0 "[ . 1]" 2
10 1 3 ALA O 1 25 VAL N 3.300 2.400 3.300 2.987 2.688 3.075 . 0 0 "[ . 1]" 2
11 1 3 ALA O 1 25 VAL H 2.200 . 2.200 2.129 1.719 2.270 0.070 2 0 "[ . 1]" 2
12 1 3 ALA N 1 25 VAL O 3.300 2.400 3.300 2.548 2.468 2.730 . 0 0 "[ . 1]" 2
13 1 3 ALA H 1 25 VAL O 2.200 . 2.200 1.673 1.526 1.853 . 0 0 "[ . 1]" 2
14 1 36 TRP O 1 47 PHE N 3.300 2.400 3.300 3.166 3.072 3.268 . 0 0 "[ . 1]" 2
15 1 36 TRP O 1 47 PHE H 2.200 . 2.200 2.250 2.179 2.311 0.111 10 0 "[ . 1]" 2
16 1 49 SER O 1 52 VAL N 3.300 2.400 3.300 3.205 3.041 3.299 . 0 0 "[ . 1]" 2
17 1 49 SER O 1 52 VAL H 2.200 . 2.200 2.401 2.329 2.447 0.247 1 0 "[ . 1]" 2
18 1 48 PRO O 1 51 TYR N 3.300 2.400 3.500 3.221 2.955 3.485 . 0 0 "[ . 1]" 2
19 1 48 PRO O 1 51 TYR H 2.200 . 2.400 2.255 1.991 2.517 0.117 3 0 "[ . 1]" 2
stop_
save_
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