NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
377894 |
1ghk   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ghk
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 501
_Distance_constraint_stats_list.Viol_count 664
_Distance_constraint_stats_list.Viol_total 567.112
_Distance_constraint_stats_list.Viol_max 0.173
_Distance_constraint_stats_list.Viol_rms 0.0134
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0018
_Distance_constraint_stats_list.Viol_average_violations_only 0.0342
_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 ILE 0.000 0.000 20 0 "[ . 1 . 2 .]"
1 3 ASP 0.001 0.001 5 0 "[ . 1 . 2 .]"
1 4 ILE 0.000 0.000 17 0 "[ . 1 . 2 .]"
1 5 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 6 ALA 0.010 0.009 10 0 "[ . 1 . 2 .]"
1 7 PRO 0.009 0.009 10 0 "[ . 1 . 2 .]"
1 8 THR 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 9 PHE 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 10 PRO 0.026 0.026 2 0 "[ . 1 . 2 .]"
1 11 GLU 0.026 0.026 2 0 "[ . 1 . 2 .]"
1 12 SER 1.232 0.053 19 0 "[ . 1 . 2 .]"
1 13 ILE 0.006 0.006 2 0 "[ . 1 . 2 .]"
1 14 ALA 0.043 0.015 12 0 "[ . 1 . 2 .]"
1 15 ASP 0.090 0.015 12 0 "[ . 1 . 2 .]"
1 16 GLY 0.047 0.009 21 0 "[ . 1 . 2 .]"
1 17 THR 0.083 0.041 20 0 "[ . 1 . 2 .]"
1 18 VAL 0.126 0.043 20 0 "[ . 1 . 2 .]"
1 19 ALA 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 20 THR 0.099 0.011 13 0 "[ . 1 . 2 .]"
1 21 TRP 4.932 0.173 13 0 "[ . 1 . 2 .]"
1 22 HIS 0.199 0.012 20 0 "[ . 1 . 2 .]"
1 23 LYS 0.054 0.007 22 0 "[ . 1 . 2 .]"
1 24 LYS 0.465 0.035 2 0 "[ . 1 . 2 .]"
1 25 PRO 0.425 0.035 2 0 "[ . 1 . 2 .]"
1 26 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 27 GLU 0.021 0.004 20 0 "[ . 1 . 2 .]"
1 28 ALA 0.021 0.004 20 0 "[ . 1 . 2 .]"
1 29 VAL 0.008 0.004 22 0 "[ . 1 . 2 .]"
1 30 LYS 0.004 0.002 1 0 "[ . 1 . 2 .]"
1 31 ARG 1.275 0.053 15 0 "[ . 1 . 2 .]"
1 32 ASP 0.001 0.001 4 0 "[ . 1 . 2 .]"
1 33 GLU 0.005 0.002 1 0 "[ . 1 . 2 .]"
1 34 LEU 1.411 0.055 19 0 "[ . 1 . 2 .]"
1 35 ILE 0.165 0.012 20 0 "[ . 1 . 2 .]"
1 36 VAL 0.007 0.003 18 0 "[ . 1 . 2 .]"
1 37 ASP 0.083 0.011 13 0 "[ . 1 . 2 .]"
1 38 ILE 0.006 0.002 23 0 "[ . 1 . 2 .]"
1 39 GLU 0.168 0.043 20 0 "[ . 1 . 2 .]"
1 40 THR 0.005 0.002 7 0 "[ . 1 . 2 .]"
1 41 ASP 1.257 0.052 2 0 "[ . 1 . 2 .]"
1 42 LYS 0.006 0.003 22 0 "[ . 1 . 2 .]"
1 43 VAL 0.005 0.003 22 0 "[ . 1 . 2 .]"
1 44 VAL 0.003 0.002 7 0 "[ . 1 . 2 .]"
1 45 MET 0.011 0.005 7 0 "[ . 1 . 2 .]"
1 46 GLU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 47 VAL 0.008 0.003 18 0 "[ . 1 . 2 .]"
1 48 LEU 1.872 0.160 18 0 "[ . 1 . 2 .]"
1 49 ALA 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 50 GLU 0.014 0.005 6 0 "[ . 1 . 2 .]"
1 51 ALA 0.004 0.004 15 0 "[ . 1 . 2 .]"
1 52 ASP 2.963 0.119 15 0 "[ . 1 . 2 .]"
1 53 GLY 2.967 0.119 15 0 "[ . 1 . 2 .]"
1 54 VAL 0.022 0.005 14 0 "[ . 1 . 2 .]"
1 55 ILE 0.614 0.093 6 0 "[ . 1 . 2 .]"
1 56 ALA 0.015 0.004 2 0 "[ . 1 . 2 .]"
1 57 GLU 0.015 0.005 3 0 "[ . 1 . 2 .]"
1 58 ILE 0.065 0.007 13 0 "[ . 1 . 2 .]"
1 59 VAL 0.003 0.003 13 0 "[ . 1 . 2 .]"
1 60 LYS 0.351 0.146 20 0 "[ . 1 . 2 .]"
1 61 ASN 0.061 0.019 15 0 "[ . 1 . 2 .]"
1 62 GLU 0.608 0.064 14 0 "[ . 1 . 2 .]"
1 63 GLY 0.006 0.006 14 0 "[ . 1 . 2 .]"
1 64 ASP 3.036 0.121 1 0 "[ . 1 . 2 .]"
1 65 THR 3.041 0.121 1 0 "[ . 1 . 2 .]"
1 66 VAL 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 67 LEU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 68 SER 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 69 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 70 GLU 0.000 0.000 5 0 "[ . 1 . 2 .]"
1 71 LEU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 72 LEU 0.026 0.008 12 0 "[ . 1 . 2 .]"
1 73 GLY 0.014 0.008 12 0 "[ . 1 . 2 .]"
1 74 LYS 0.014 0.005 3 0 "[ . 1 . 2 .]"
1 75 LEU 0.057 0.011 6 0 "[ . 1 . 2 .]"
1 76 THR 1.934 0.146 12 0 "[ . 1 . 2 .]"
1 77 GLU 1.887 0.146 12 0 "[ . 1 . 2 .]"
1 78 GLY 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 2 ILE HA 1 2 ILE QG 3.300 . 3.900 2.778 2.170 3.342 . 0 0 "[ . 1 . 2 .]" 1
2 1 2 ILE H 1 2 ILE MD 3.300 . 4.800 3.512 2.212 4.011 . 0 0 "[ . 1 . 2 .]" 1
3 1 2 ILE H 1 2 ILE QG 3.300 . 4.300 2.671 2.011 3.714 . 0 0 "[ . 1 . 2 .]" 1
4 1 2 ILE H 1 74 LYS QB 5.000 . 6.000 4.964 4.519 5.389 . 0 0 "[ . 1 . 2 .]" 1
5 1 3 ASP HA 1 74 LYS HA 2.700 . 2.700 2.473 1.916 2.696 . 0 0 "[ . 1 . 2 .]" 1
6 1 3 ASP HA 1 75 LEU H 3.300 . 3.300 3.128 2.749 3.301 0.001 5 0 "[ . 1 . 2 .]" 1
7 1 2 ILE HA 1 3 ASP H 2.700 . 2.700 2.285 2.190 2.590 . 0 0 "[ . 1 . 2 .]" 1
8 1 3 ASP H 1 3 ASP HB3 2.700 . 2.700 2.586 2.380 2.699 . 0 0 "[ . 1 . 2 .]" 1
9 1 3 ASP H 1 3 ASP HB2 3.300 . 3.300 2.659 2.426 3.151 . 0 0 "[ . 1 . 2 .]" 1
10 1 3 ASP HA 1 4 ILE H 3.300 . 3.300 2.249 2.190 2.460 . 0 0 "[ . 1 . 2 .]" 1
11 1 3 ASP HB3 1 4 ILE H 5.000 . 5.000 4.030 3.394 4.378 . 0 0 "[ . 1 . 2 .]" 1
12 1 4 ILE H 1 4 ILE HB 3.300 . 3.300 2.641 2.388 2.853 . 0 0 "[ . 1 . 2 .]" 1
13 1 4 ILE H 1 73 GLY H 5.000 . 5.000 3.867 3.490 4.246 . 0 0 "[ . 1 . 2 .]" 1
14 1 4 ILE H 1 74 LYS HA 3.300 . 3.300 2.590 2.100 3.129 . 0 0 "[ . 1 . 2 .]" 1
15 1 5 LYS HA 1 5 LYS QG 3.300 . 3.900 2.970 2.022 3.397 . 0 0 "[ . 1 . 2 .]" 1
16 1 5 LYS HA 1 71 LEU HA 2.700 . 2.700 2.377 1.927 2.683 . 0 0 "[ . 1 . 2 .]" 1
17 1 4 ILE HA 1 5 LYS H 2.700 . 2.700 2.260 2.190 2.472 . 0 0 "[ . 1 . 2 .]" 1
18 1 6 ALA HA 1 7 PRO HD3 2.700 . 2.700 1.988 1.924 2.058 . 0 0 "[ . 1 . 2 .]" 1
19 1 6 ALA HA 1 7 PRO HD2 2.700 . 2.700 2.598 2.443 2.709 0.009 10 0 "[ . 1 . 2 .]" 1
20 1 5 LYS HA 1 6 ALA H 2.700 . 2.700 2.455 2.282 2.590 . 0 0 "[ . 1 . 2 .]" 1
21 1 6 ALA H 1 6 ALA MB 2.700 . 3.800 2.141 2.059 2.268 . 0 0 "[ . 1 . 2 .]" 1
22 1 6 ALA H 1 70 GLU H 3.300 . 3.300 3.019 2.507 3.300 0.000 5 0 "[ . 1 . 2 .]" 1
23 1 6 ALA MB 1 7 PRO HD3 3.300 . 4.800 2.977 2.809 3.221 . 0 0 "[ . 1 . 2 .]" 1
24 1 6 ALA MB 1 7 PRO HD2 3.300 . 4.800 2.088 1.862 2.385 . 0 0 "[ . 1 . 2 .]" 1
25 1 8 THR HA 1 8 THR MG 2.700 . 3.800 2.482 1.957 3.190 . 0 0 "[ . 1 . 2 .]" 1
26 1 7 PRO HA 1 8 THR H 2.700 . 2.700 2.386 2.219 2.682 . 0 0 "[ . 1 . 2 .]" 1
27 1 7 PRO QB 1 8 THR H 5.000 . 6.000 2.875 2.150 3.574 . 0 0 "[ . 1 . 2 .]" 1
28 1 7 PRO QG 1 8 THR H 5.000 . 6.000 4.483 3.924 4.888 . 0 0 "[ . 1 . 2 .]" 1
29 1 8 THR H 1 8 THR HB 3.300 . 3.300 2.740 2.446 3.161 . 0 0 "[ . 1 . 2 .]" 1
30 1 9 PHE HA 1 10 PRO HD3 3.300 . 3.300 1.990 1.923 2.631 . 0 0 "[ . 1 . 2 .]" 1
31 1 9 PHE HA 1 10 PRO HD2 3.300 . 3.300 2.470 2.054 2.593 . 0 0 "[ . 1 . 2 .]" 1
32 1 9 PHE QB 1 13 ILE HB 2.700 . 3.700 2.411 1.855 2.963 . 0 0 "[ . 1 . 2 .]" 1
33 1 9 PHE QB 1 13 ILE MG 3.300 . 5.800 2.774 2.140 3.717 . 0 0 "[ . 1 . 2 .]" 1
34 1 6 ALA MB 1 9 PHE QD 3.300 . 6.800 4.637 3.984 5.143 . 0 0 "[ . 1 . 2 .]" 1
35 1 9 PHE QD 1 68 SER HA 5.000 . 7.000 3.497 2.263 4.314 . 0 0 "[ . 1 . 2 .]" 1
36 1 9 PHE QD 1 68 SER HB3 5.000 . 7.000 4.155 3.261 5.156 . 0 0 "[ . 1 . 2 .]" 1
37 1 9 PHE QD 1 68 SER HB2 5.000 . 7.000 2.900 1.875 3.784 . 0 0 "[ . 1 . 2 .]" 1
38 1 8 THR HA 1 9 PHE QD 5.000 . 7.000 4.278 3.392 4.715 . 0 0 "[ . 1 . 2 .]" 1
39 1 8 THR HB 1 9 PHE QD 5.000 . 7.000 6.016 5.199 6.455 . 0 0 "[ . 1 . 2 .]" 1
40 1 8 THR MG 1 9 PHE QD 5.000 . 8.500 4.876 4.231 5.511 . 0 0 "[ . 1 . 2 .]" 1
41 1 9 PHE HA 1 9 PHE QD 2.700 . 3.700 2.398 1.933 3.675 . 0 0 "[ . 1 . 2 .]" 1
42 1 6 ALA MB 1 9 PHE QE 3.300 . 6.800 3.229 2.525 3.879 . 0 0 "[ . 1 . 2 .]" 1
43 1 9 PHE H 1 68 SER HA 5.000 . 5.000 3.650 2.656 4.741 . 0 0 "[ . 1 . 2 .]" 1
44 1 8 THR MG 1 9 PHE H 5.000 . 6.500 3.201 2.244 4.171 . 0 0 "[ . 1 . 2 .]" 1
45 1 9 PHE H 1 9 PHE QD 3.300 . 5.300 2.888 1.964 3.802 . 0 0 "[ . 1 . 2 .]" 1
46 1 11 GLU HA 1 11 GLU QG 3.300 . 3.900 2.439 1.939 3.303 . 0 0 "[ . 1 . 2 .]" 1
47 1 10 PRO HA 1 11 GLU H 3.300 . 3.300 2.714 2.427 3.326 0.026 2 0 "[ . 1 . 2 .]" 1
48 1 11 GLU H 1 11 GLU QB 2.700 . 3.300 2.281 2.066 2.770 . 0 0 "[ . 1 . 2 .]" 1
49 1 11 GLU H 1 12 SER H 3.300 . 3.300 2.767 2.558 3.297 . 0 0 "[ . 1 . 2 .]" 1
50 1 11 GLU QB 1 12 SER H 3.300 . 4.300 2.601 2.059 3.891 . 0 0 "[ . 1 . 2 .]" 1
51 1 11 GLU QG 1 12 SER H 5.000 . 6.000 3.573 1.783 4.702 . 0 0 "[ . 1 . 2 .]" 1
52 1 12 SER H 1 12 SER HA 2.700 . 2.700 2.735 2.360 2.753 0.053 19 0 "[ . 1 . 2 .]" 1
53 1 12 SER H 1 12 SER HB3 3.300 . 3.300 2.767 2.100 3.283 . 0 0 "[ . 1 . 2 .]" 1
54 1 12 SER H 1 12 SER HB2 3.300 . 3.300 2.499 2.114 3.310 0.010 25 0 "[ . 1 . 2 .]" 1
55 1 12 SER H 1 12 SER QB 2.900 . 2.900 2.235 2.078 2.804 . 0 0 "[ . 1 . 2 .]" 1
56 1 13 ILE H 1 13 ILE HB 2.700 . 2.700 2.617 2.428 2.706 0.006 2 0 "[ . 1 . 2 .]" 1
57 1 13 ILE H 1 13 ILE MD 5.000 . 6.500 3.148 1.894 3.904 . 0 0 "[ . 1 . 2 .]" 1
58 1 13 ILE H 1 13 ILE QG 3.300 . 4.300 2.376 1.964 2.988 . 0 0 "[ . 1 . 2 .]" 1
59 1 13 ILE HA 1 14 ALA H 2.700 . 2.700 2.285 2.190 2.472 . 0 0 "[ . 1 . 2 .]" 1
60 1 13 ILE H 1 14 ALA H 5.000 . 5.000 4.536 4.202 4.622 . 0 0 "[ . 1 . 2 .]" 1
61 1 14 ALA H 1 14 ALA MB 2.700 . 3.800 2.380 2.069 2.632 . 0 0 "[ . 1 . 2 .]" 1
62 1 14 ALA H 1 15 ASP H 2.700 . 2.700 2.300 1.887 2.613 . 0 0 "[ . 1 . 2 .]" 1
63 1 15 ASP HA 1 15 ASP HB3 2.700 . 2.700 2.329 2.323 2.339 . 0 0 "[ . 1 . 2 .]" 1
64 1 15 ASP HA 1 15 ASP HB2 2.700 . 2.700 2.643 2.628 2.652 . 0 0 "[ . 1 . 2 .]" 1
65 1 13 ILE HA 1 15 ASP H 5.000 . 5.000 3.790 3.321 4.568 . 0 0 "[ . 1 . 2 .]" 1
66 1 13 ILE MG 1 15 ASP H 3.300 . 4.800 1.922 1.715 2.214 . 0 0 "[ . 1 . 2 .]" 1
67 1 14 ALA HA 1 15 ASP H 3.300 . 3.300 3.158 2.794 3.315 0.015 12 0 "[ . 1 . 2 .]" 1
68 1 14 ALA MB 1 15 ASP H 3.300 . 4.800 3.447 3.269 3.702 . 0 0 "[ . 1 . 2 .]" 1
69 1 9 PHE QD 1 15 ASP H 3.300 . 5.300 3.755 2.834 4.459 . 0 0 "[ . 1 . 2 .]" 1
70 1 15 ASP HB3 1 16 GLY H 3.300 . 3.300 3.299 3.286 3.309 0.009 21 0 "[ . 1 . 2 .]" 1
71 1 15 ASP HB2 1 16 GLY H 3.300 . 3.300 1.926 1.872 1.993 . 0 0 "[ . 1 . 2 .]" 1
72 1 15 ASP QB 1 16 GLY H 2.900 . 2.900 1.914 1.862 1.977 . 0 0 "[ . 1 . 2 .]" 1
73 1 16 GLY H 1 66 VAL QG 5.000 . 8.400 2.700 2.073 3.388 . 0 0 "[ . 1 . 2 .]" 1
74 1 9 PHE QD 1 16 GLY H 3.300 . 5.300 4.666 4.078 5.093 . 0 0 "[ . 1 . 2 .]" 1
75 1 9 PHE QE 1 16 GLY H 5.000 . 7.000 3.529 2.722 4.113 . 0 0 "[ . 1 . 2 .]" 1
76 1 17 THR HA 1 17 THR MG 2.700 . 3.800 2.345 2.083 2.461 . 0 0 "[ . 1 . 2 .]" 1
77 1 17 THR HA 1 18 VAL MG2 3.300 . 4.800 3.664 3.351 3.823 . 0 0 "[ . 1 . 2 .]" 1
78 1 17 THR HA 1 65 THR HA 2.700 . 2.700 2.146 1.874 2.416 . 0 0 "[ . 1 . 2 .]" 1
79 1 17 THR HA 1 65 THR MG 5.000 . 6.500 4.138 3.315 4.991 . 0 0 "[ . 1 . 2 .]" 1
80 1 16 GLY QA 1 17 THR H 3.300 . 4.300 2.306 2.266 2.324 . 0 0 "[ . 1 . 2 .]" 1
81 1 17 THR H 1 17 THR HB 3.300 . 3.300 2.927 2.816 3.300 0.000 24 0 "[ . 1 . 2 .]" 1
82 1 18 VAL HA 1 18 VAL MG2 2.700 . 3.800 2.375 2.289 2.512 . 0 0 "[ . 1 . 2 .]" 1
83 1 18 VAL HA 1 18 VAL MG1 2.700 . 3.800 2.258 2.104 2.369 . 0 0 "[ . 1 . 2 .]" 1
84 1 17 THR HA 1 18 VAL H 2.700 . 2.700 2.212 2.191 2.515 . 0 0 "[ . 1 . 2 .]" 1
85 1 17 THR HB 1 18 VAL H 5.000 . 5.000 4.168 2.975 4.392 . 0 0 "[ . 1 . 2 .]" 1
86 1 17 THR MG 1 18 VAL H 3.300 . 4.800 2.604 2.045 2.939 . 0 0 "[ . 1 . 2 .]" 1
87 1 18 VAL H 1 18 VAL HB 2.700 . 2.700 2.687 2.598 2.705 0.005 23 0 "[ . 1 . 2 .]" 1
88 1 18 VAL H 1 18 VAL MG2 2.700 . 4.200 1.971 1.851 2.141 . 0 0 "[ . 1 . 2 .]" 1
89 1 18 VAL H 1 64 ASP H 5.000 . 5.000 3.755 3.295 4.259 . 0 0 "[ . 1 . 2 .]" 1
90 1 18 VAL H 1 65 THR HA 5.000 . 5.000 3.585 3.269 3.877 . 0 0 "[ . 1 . 2 .]" 1
91 1 18 VAL HA 1 19 ALA H 2.700 . 2.700 2.440 2.343 2.517 . 0 0 "[ . 1 . 2 .]" 1
92 1 19 ALA H 1 19 ALA MB 2.700 . 3.800 2.384 2.231 2.462 . 0 0 "[ . 1 . 2 .]" 1
93 1 19 ALA H 1 20 THR H 3.300 . 3.300 2.698 2.598 2.804 . 0 0 "[ . 1 . 2 .]" 1
94 1 20 THR HA 1 20 THR MG 2.700 . 3.800 2.436 2.352 2.501 . 0 0 "[ . 1 . 2 .]" 1
95 1 20 THR HB 1 37 ASP HB2 3.300 . 3.300 3.303 3.291 3.311 0.011 13 0 "[ . 1 . 2 .]" 1
96 1 19 ALA MB 1 20 THR H 2.700 . 4.200 1.861 1.841 1.921 . 0 0 "[ . 1 . 2 .]" 1
97 1 20 THR H 1 20 THR HB 3.300 . 3.300 2.931 2.907 2.969 . 0 0 "[ . 1 . 2 .]" 1
98 1 20 THR H 1 37 ASP HB2 5.000 . 5.000 2.520 2.303 2.750 . 0 0 "[ . 1 . 2 .]" 1
99 1 18 VAL MG2 1 21 TRP HD1 5.000 . 6.500 4.488 4.242 4.662 . 0 0 "[ . 1 . 2 .]" 1
100 1 18 VAL MG1 1 21 TRP HD1 2.700 . 4.200 2.850 2.520 3.115 . 0 0 "[ . 1 . 2 .]" 1
101 1 20 THR HA 1 21 TRP HD1 5.000 . 5.000 4.312 4.215 4.471 . 0 0 "[ . 1 . 2 .]" 1
102 1 21 TRP HB2 1 21 TRP HD1 3.300 . 3.300 2.593 2.581 2.603 . 0 0 "[ . 1 . 2 .]" 1
103 1 21 TRP HD1 1 36 VAL MG2 3.300 . 4.800 3.597 3.273 3.859 . 0 0 "[ . 1 . 2 .]" 1
104 1 21 TRP HD1 1 58 ILE QG 5.000 . 6.000 4.979 4.660 5.243 . 0 0 "[ . 1 . 2 .]" 1
105 1 21 TRP HD1 1 58 ILE MG 3.300 . 4.800 3.675 3.421 3.787 . 0 0 "[ . 1 . 2 .]" 1
106 1 21 TRP HD1 1 62 GLU HA 5.000 . 5.000 3.380 2.825 3.972 . 0 0 "[ . 1 . 2 .]" 1
107 1 21 TRP HD1 1 62 GLU QB 5.000 . 6.000 3.169 1.868 4.247 . 0 0 "[ . 1 . 2 .]" 1
108 1 21 TRP HD1 1 62 GLU HG3 3.300 . 3.300 2.569 1.869 3.307 0.007 13 0 "[ . 1 . 2 .]" 1
109 1 21 TRP HD1 1 62 GLU HG2 3.300 . 3.300 2.709 2.104 3.300 . 0 0 "[ . 1 . 2 .]" 1
110 1 18 VAL HB 1 21 TRP HE1 5.000 . 5.000 4.904 4.627 5.004 0.004 12 0 "[ . 1 . 2 .]" 1
111 1 18 VAL MG2 1 21 TRP HE1 5.000 . 6.000 3.337 3.067 3.725 . 0 0 "[ . 1 . 2 .]" 1
112 1 18 VAL MG1 1 21 TRP HE1 2.700 . 3.700 2.511 2.303 2.683 . 0 0 "[ . 1 . 2 .]" 1
113 1 21 TRP HE1 1 36 VAL MG2 5.000 . 6.000 3.037 2.763 3.331 . 0 0 "[ . 1 . 2 .]" 1
114 1 21 TRP HE1 1 58 ILE QG 5.000 . 6.000 4.206 3.935 4.325 . 0 0 "[ . 1 . 2 .]" 1
115 1 21 TRP HE1 1 58 ILE MG 3.300 . 4.800 2.430 2.270 2.556 . 0 0 "[ . 1 . 2 .]" 1
116 1 21 TRP HE1 1 62 GLU H 5.000 . 5.000 4.519 3.830 5.002 0.002 12 0 "[ . 1 . 2 .]" 1
117 1 21 TRP HA 1 21 TRP HE3 5.000 . 5.000 3.094 2.967 3.182 . 0 0 "[ . 1 . 2 .]" 1
118 1 21 TRP HB3 1 21 TRP HE3 2.700 . 2.700 2.720 2.704 2.746 0.046 13 0 "[ . 1 . 2 .]" 1
119 1 21 TRP HE3 1 36 VAL MG2 3.300 . 4.800 3.809 3.706 3.908 . 0 0 "[ . 1 . 2 .]" 1
120 1 21 TRP HE3 1 58 ILE QG 3.300 . 4.300 3.520 3.396 3.638 . 0 0 "[ . 1 . 2 .]" 1
121 1 21 TRP HE3 1 58 ILE MG 5.000 . 6.500 4.621 4.363 4.836 . 0 0 "[ . 1 . 2 .]" 1
122 1 20 THR HA 1 21 TRP H 2.700 . 2.700 2.221 2.204 2.236 . 0 0 "[ . 1 . 2 .]" 1
123 1 20 THR MG 1 21 TRP H 3.300 . 4.800 2.479 2.215 2.630 . 0 0 "[ . 1 . 2 .]" 1
124 1 21 TRP H 1 21 TRP HB3 3.300 . 3.300 3.471 3.469 3.473 0.173 13 0 "[ . 1 . 2 .]" 1
125 1 21 TRP H 1 21 TRP HB2 2.700 . 2.700 2.172 2.169 2.176 . 0 0 "[ . 1 . 2 .]" 1
126 1 21 TRP H 1 21 TRP HD1 5.000 . 5.000 3.211 3.168 3.281 . 0 0 "[ . 1 . 2 .]" 1
127 1 21 TRP H 1 62 GLU HG3 5.000 . 5.000 3.358 2.950 3.797 . 0 0 "[ . 1 . 2 .]" 1
128 1 21 TRP H 1 62 GLU HG2 5.000 . 5.000 2.048 1.871 2.569 . 0 0 "[ . 1 . 2 .]" 1
129 1 21 TRP H 1 62 GLU QG 4.100 . 4.100 2.024 1.860 2.455 . 0 0 "[ . 1 . 2 .]" 1
130 1 18 VAL MG1 1 21 TRP HZ2 5.000 . 6.000 4.395 4.249 4.544 . 0 0 "[ . 1 . 2 .]" 1
131 1 21 TRP HZ2 1 36 VAL MG2 5.000 . 6.000 3.115 2.783 3.401 . 0 0 "[ . 1 . 2 .]" 1
132 1 21 TRP HZ2 1 58 ILE HA 5.000 . 5.000 4.191 3.555 4.435 . 0 0 "[ . 1 . 2 .]" 1
133 1 21 TRP HZ2 1 58 ILE HB 5.000 . 5.000 4.978 4.873 5.006 0.006 22 0 "[ . 1 . 2 .]" 1
134 1 21 TRP HZ2 1 58 ILE MD 5.000 . 6.500 2.957 2.385 4.939 . 0 0 "[ . 1 . 2 .]" 1
135 1 21 TRP HZ2 1 58 ILE HG13 5.000 . 5.000 3.896 3.629 4.986 . 0 0 "[ . 1 . 2 .]" 1
136 1 21 TRP HZ2 1 58 ILE HG12 5.000 . 5.000 4.608 3.149 5.007 0.007 13 0 "[ . 1 . 2 .]" 1
137 1 21 TRP HZ2 1 58 ILE MG 2.700 . 4.200 2.141 1.949 2.332 . 0 0 "[ . 1 . 2 .]" 1
138 1 21 TRP HZ2 1 72 LEU HB3 2.700 . 2.700 2.537 2.190 2.704 0.004 12 0 "[ . 1 . 2 .]" 1
139 1 21 TRP HZ2 1 72 LEU HB2 3.300 . 3.300 3.206 2.887 3.301 0.001 21 0 "[ . 1 . 2 .]" 1
140 1 20 THR HB 1 22 HIS HD2 5.000 . 5.000 4.520 4.312 4.707 . 0 0 "[ . 1 . 2 .]" 1
141 1 20 THR MG 1 22 HIS HD2 3.300 . 4.800 3.723 3.378 3.847 . 0 0 "[ . 1 . 2 .]" 1
142 1 22 HIS HD2 1 34 LEU QD 3.300 . 6.700 2.732 2.491 3.052 . 0 0 "[ . 1 . 2 .]" 1
143 1 20 THR HB 1 22 HIS HE1 5.000 . 5.000 4.959 4.694 5.005 0.005 7 0 "[ . 1 . 2 .]" 1
144 1 20 THR MG 1 22 HIS HE1 5.000 . 6.500 5.005 4.718 5.194 . 0 0 "[ . 1 . 2 .]" 1
145 1 21 TRP HA 1 22 HIS HE1 5.000 . 5.000 4.455 4.415 4.495 . 0 0 "[ . 1 . 2 .]" 1
146 1 22 HIS HB2 1 22 HIS HE1 5.000 . 5.000 4.796 4.790 4.798 . 0 0 "[ . 1 . 2 .]" 1
147 1 22 HIS HE1 1 34 LEU QB 5.000 . 6.000 4.563 4.287 4.851 . 0 0 "[ . 1 . 2 .]" 1
148 1 22 HIS HE1 1 34 LEU QD 3.300 . 6.700 2.381 2.112 2.559 . 0 0 "[ . 1 . 2 .]" 1
149 1 22 HIS HE1 1 34 LEU HG 3.300 . 3.300 2.698 2.527 2.977 . 0 0 "[ . 1 . 2 .]" 1
150 1 22 HIS HE1 1 35 ILE HA 5.000 . 5.000 5.007 5.002 5.012 0.012 20 0 "[ . 1 . 2 .]" 1
151 1 22 HIS HE1 1 36 VAL HA 3.300 . 3.300 2.323 1.947 2.692 . 0 0 "[ . 1 . 2 .]" 1
152 1 22 HIS HE1 1 36 VAL HB 5.000 . 5.000 4.652 4.296 5.002 0.002 10 0 "[ . 1 . 2 .]" 1
153 1 22 HIS HE1 1 36 VAL MG2 5.000 . 6.500 3.901 3.659 4.173 . 0 0 "[ . 1 . 2 .]" 1
154 1 21 TRP HA 1 22 HIS H 3.300 . 3.300 2.355 2.290 2.382 . 0 0 "[ . 1 . 2 .]" 1
155 1 22 HIS H 1 22 HIS HB2 3.300 . 3.300 3.083 3.029 3.117 . 0 0 "[ . 1 . 2 .]" 1
156 1 22 HIS H 1 22 HIS HE1 5.000 . 5.000 3.488 3.480 3.498 . 0 0 "[ . 1 . 2 .]" 1
157 1 22 HIS H 1 23 LYS H 3.300 . 3.300 3.220 3.106 3.305 0.005 3 0 "[ . 1 . 2 .]" 1
158 1 22 HIS H 1 36 VAL HA 5.000 . 5.000 3.090 2.900 3.318 . 0 0 "[ . 1 . 2 .]" 1
159 1 21 TRP HB3 1 23 LYS H 5.000 . 5.000 4.436 4.114 4.796 . 0 0 "[ . 1 . 2 .]" 1
160 1 22 HIS HA 1 23 LYS H 5.000 . 5.000 3.584 3.577 3.589 . 0 0 "[ . 1 . 2 .]" 1
161 1 22 HIS HB2 1 23 LYS H 5.000 . 5.000 2.034 1.873 2.261 . 0 0 "[ . 1 . 2 .]" 1
162 1 23 LYS H 1 23 LYS QB 3.300 . 3.900 2.356 2.120 2.708 . 0 0 "[ . 1 . 2 .]" 1
163 1 23 LYS HA 1 24 LYS H 2.700 . 2.700 2.639 2.350 2.707 0.007 22 0 "[ . 1 . 2 .]" 1
164 1 23 LYS QB 1 24 LYS H 3.300 . 4.300 2.151 1.926 2.813 . 0 0 "[ . 1 . 2 .]" 1
165 1 24 LYS H 1 27 GLU QB 3.300 . 4.300 3.598 3.187 3.775 . 0 0 "[ . 1 . 2 .]" 1
166 1 24 LYS H 1 27 GLU QG 2.700 . 3.700 2.778 2.132 3.375 . 0 0 "[ . 1 . 2 .]" 1
167 1 25 PRO HA 1 55 ILE HB 2.700 . 2.700 1.950 1.870 2.254 . 0 0 "[ . 1 . 2 .]" 1
168 1 25 PRO HA 1 55 ILE QG 3.300 . 4.300 3.124 2.191 3.833 . 0 0 "[ . 1 . 2 .]" 1
169 1 25 PRO HA 1 55 ILE MG 2.700 . 4.200 2.351 1.845 3.195 . 0 0 "[ . 1 . 2 .]" 1
170 1 24 LYS HA 1 25 PRO HD3 2.700 . 2.700 2.091 2.043 2.140 . 0 0 "[ . 1 . 2 .]" 1
171 1 24 LYS HA 1 25 PRO HD2 2.700 . 2.700 2.715 2.678 2.735 0.035 2 0 "[ . 1 . 2 .]" 1
172 1 25 PRO HD3 1 58 ILE QG 3.300 . 4.300 2.481 2.206 2.681 . 0 0 "[ . 1 . 2 .]" 1
173 1 25 PRO HD2 1 58 ILE QG 3.300 . 4.300 3.775 3.550 3.846 . 0 0 "[ . 1 . 2 .]" 1
174 1 25 PRO HA 1 26 GLY H 2.700 . 2.700 2.257 2.216 2.358 . 0 0 "[ . 1 . 2 .]" 1
175 1 25 PRO QB 1 26 GLY H 3.300 . 4.300 3.482 2.922 3.851 . 0 0 "[ . 1 . 2 .]" 1
176 1 26 GLY H 1 27 GLU H 2.700 . 2.700 2.040 1.872 2.424 . 0 0 "[ . 1 . 2 .]" 1
177 1 26 GLY H 1 55 ILE HB 3.300 . 3.300 2.231 1.880 2.808 . 0 0 "[ . 1 . 2 .]" 1
178 1 26 GLY H 1 55 ILE MG 3.300 . 4.800 3.632 3.103 4.050 . 0 0 "[ . 1 . 2 .]" 1
179 1 26 GLY HA3 1 27 GLU H 5.000 . 5.000 3.260 3.049 3.570 . 0 0 "[ . 1 . 2 .]" 1
180 1 26 GLY HA2 1 27 GLU H 5.000 . 5.000 3.304 2.793 3.477 . 0 0 "[ . 1 . 2 .]" 1
181 1 27 GLU H 1 27 GLU QB 3.300 . 3.900 2.602 2.292 3.082 . 0 0 "[ . 1 . 2 .]" 1
182 1 27 GLU H 1 27 GLU QG 3.300 . 4.300 2.415 1.874 3.540 . 0 0 "[ . 1 . 2 .]" 1
183 1 27 GLU HA 1 28 ALA H 2.700 . 2.700 2.655 2.463 2.704 0.004 20 0 "[ . 1 . 2 .]" 1
184 1 27 GLU QB 1 28 ALA H 2.700 . 3.700 2.114 1.941 2.410 . 0 0 "[ . 1 . 2 .]" 1
185 1 27 GLU HG3 1 28 ALA H 5.000 . 5.000 4.387 3.247 4.941 . 0 0 "[ . 1 . 2 .]" 1
186 1 27 GLU HG2 1 28 ALA H 5.000 . 5.000 4.538 4.234 4.777 . 0 0 "[ . 1 . 2 .]" 1
187 1 28 ALA H 1 28 ALA MB 2.700 . 3.800 2.243 2.096 2.390 . 0 0 "[ . 1 . 2 .]" 1
188 1 28 ALA HA 1 29 VAL H 2.700 . 2.700 2.327 2.199 2.604 . 0 0 "[ . 1 . 2 .]" 1
189 1 28 ALA MB 1 29 VAL H 3.300 . 4.800 2.776 2.100 3.186 . 0 0 "[ . 1 . 2 .]" 1
190 1 29 VAL H 1 29 VAL QG 2.700 . 5.400 2.386 1.878 3.065 . 0 0 "[ . 1 . 2 .]" 1
191 1 29 VAL H 1 53 GLY H 3.300 . 3.300 3.247 2.947 3.304 0.004 22 0 "[ . 1 . 2 .]" 1
192 1 29 VAL HA 1 30 LYS H 3.300 . 3.300 2.444 2.223 2.760 . 0 0 "[ . 1 . 2 .]" 1
193 1 29 VAL QG 1 30 LYS H 2.700 . 6.100 2.366 1.776 3.513 . 0 0 "[ . 1 . 2 .]" 1
194 1 30 LYS H 1 30 LYS QB 2.700 . 3.300 2.623 2.403 2.892 . 0 0 "[ . 1 . 2 .]" 1
195 1 30 LYS H 1 33 GLU HB3 3.300 . 3.300 2.774 2.424 3.274 . 0 0 "[ . 1 . 2 .]" 1
196 1 30 LYS H 1 33 GLU HB2 3.300 . 3.300 3.088 2.625 3.302 0.002 1 0 "[ . 1 . 2 .]" 1
197 1 31 ARG HA 1 31 ARG QG 2.700 . 3.300 2.307 2.027 2.468 . 0 0 "[ . 1 . 2 .]" 1
198 1 31 ARG QB 1 31 ARG QD 3.300 . 5.300 2.108 1.889 2.450 . 0 0 "[ . 1 . 2 .]" 1
199 1 30 LYS HA 1 31 ARG H 2.700 . 2.700 2.230 2.195 2.285 . 0 0 "[ . 1 . 2 .]" 1
200 1 31 ARG H 1 31 ARG HA 2.700 . 2.700 2.751 2.750 2.753 0.053 15 0 "[ . 1 . 2 .]" 1
201 1 31 ARG H 1 31 ARG QB 2.700 . 3.300 2.276 2.097 2.680 . 0 0 "[ . 1 . 2 .]" 1
202 1 31 ARG H 1 52 ASP HA 5.000 . 5.000 3.256 2.848 3.748 . 0 0 "[ . 1 . 2 .]" 1
203 1 31 ARG H 1 52 ASP HB2 5.000 . 5.000 2.686 2.009 3.511 . 0 0 "[ . 1 . 2 .]" 1
204 1 31 ARG H 1 52 ASP H 3.300 . 3.300 3.139 2.700 3.302 0.002 15 0 "[ . 1 . 2 .]" 1
205 1 32 ASP HA 1 32 ASP HB2 2.700 . 2.700 2.616 2.539 2.668 . 0 0 "[ . 1 . 2 .]" 1
206 1 31 ARG HA 1 32 ASP H 2.700 . 2.700 2.270 2.193 2.365 . 0 0 "[ . 1 . 2 .]" 1
207 1 31 ARG QB 1 32 ASP H 5.000 . 6.000 3.523 2.899 3.914 . 0 0 "[ . 1 . 2 .]" 1
208 1 31 ARG QG 1 32 ASP H 5.000 . 6.000 2.465 1.945 4.340 . 0 0 "[ . 1 . 2 .]" 1
209 1 32 ASP H 1 32 ASP HA 2.700 . 2.700 2.353 2.346 2.360 . 0 0 "[ . 1 . 2 .]" 1
210 1 32 ASP H 1 33 GLU H 2.700 . 2.700 2.631 2.491 2.701 0.001 4 0 "[ . 1 . 2 .]" 1
211 1 32 ASP H 1 49 ALA MB 5.000 . 6.500 3.590 2.710 3.989 . 0 0 "[ . 1 . 2 .]" 1
212 1 32 ASP HB3 1 33 GLU H 5.000 . 5.000 4.218 4.019 4.324 . 0 0 "[ . 1 . 2 .]" 1
213 1 33 GLU H 1 33 GLU HB3 3.300 . 3.300 2.876 2.604 3.149 . 0 0 "[ . 1 . 2 .]" 1
214 1 33 GLU H 1 33 GLU HB2 3.300 . 3.300 3.105 2.872 3.295 . 0 0 "[ . 1 . 2 .]" 1
215 1 33 GLU H 1 33 GLU QB 2.900 . 2.900 2.639 2.509 2.703 . 0 0 "[ . 1 . 2 .]" 1
216 1 33 GLU H 1 49 ALA MB 3.300 . 4.800 3.133 2.404 3.767 . 0 0 "[ . 1 . 2 .]" 1
217 1 34 LEU HB3 1 34 LEU QD 2.700 . 6.100 2.344 2.282 2.393 . 0 0 "[ . 1 . 2 .]" 1
218 1 34 LEU HB2 1 34 LEU QD 2.700 . 6.100 2.057 2.022 2.097 . 0 0 "[ . 1 . 2 .]" 1
219 1 33 GLU HA 1 34 LEU H 2.700 . 2.700 2.199 2.189 2.241 . 0 0 "[ . 1 . 2 .]" 1
220 1 33 GLU QB 1 34 LEU H 5.000 . 6.000 3.862 3.703 3.971 . 0 0 "[ . 1 . 2 .]" 1
221 1 34 LEU H 1 34 LEU HA 2.700 . 2.700 2.752 2.749 2.755 0.055 19 0 "[ . 1 . 2 .]" 1
222 1 34 LEU H 1 34 LEU HB3 2.700 . 2.700 2.702 2.666 2.715 0.015 20 0 "[ . 1 . 2 .]" 1
223 1 34 LEU H 1 34 LEU HB2 2.700 . 2.700 2.453 2.433 2.493 . 0 0 "[ . 1 . 2 .]" 1
224 1 34 LEU H 1 34 LEU HG 5.000 . 5.000 4.536 4.498 4.551 . 0 0 "[ . 1 . 2 .]" 1
225 1 34 LEU HA 1 35 ILE H 2.700 . 2.700 2.375 2.262 2.453 . 0 0 "[ . 1 . 2 .]" 1
226 1 35 ILE H 1 36 VAL H 2.700 . 2.700 1.969 1.871 2.073 . 0 0 "[ . 1 . 2 .]" 1
227 1 35 ILE H 1 48 LEU HA 3.300 . 3.300 2.892 2.655 3.132 . 0 0 "[ . 1 . 2 .]" 1
228 1 21 TRP HA 1 36 VAL HA 3.300 . 3.300 2.758 2.502 2.989 . 0 0 "[ . 1 . 2 .]" 1
229 1 36 VAL HA 1 36 VAL HB 2.700 . 2.700 2.490 2.407 2.536 . 0 0 "[ . 1 . 2 .]" 1
230 1 36 VAL HA 1 36 VAL MG1 3.300 . 4.400 3.194 3.184 3.199 . 0 0 "[ . 1 . 2 .]" 1
231 1 36 VAL HA 1 36 VAL MG2 2.700 . 3.800 2.330 2.166 2.454 . 0 0 "[ . 1 . 2 .]" 1
232 1 22 HIS HE1 1 36 VAL H 5.000 . 5.000 3.179 2.965 3.406 . 0 0 "[ . 1 . 2 .]" 1
233 1 34 LEU HA 1 36 VAL H 5.000 . 5.000 4.228 4.083 4.423 . 0 0 "[ . 1 . 2 .]" 1
234 1 35 ILE HA 1 36 VAL H 5.000 . 5.000 3.565 3.549 3.580 . 0 0 "[ . 1 . 2 .]" 1
235 1 35 ILE HB 1 36 VAL H 2.700 . 2.700 2.553 2.393 2.680 . 0 0 "[ . 1 . 2 .]" 1
236 1 36 VAL H 1 36 VAL MG1 3.300 . 4.800 2.433 2.307 2.559 . 0 0 "[ . 1 . 2 .]" 1
237 1 36 VAL H 1 46 GLU QB 5.000 . 6.000 5.128 4.941 5.284 . 0 0 "[ . 1 . 2 .]" 1
238 1 36 VAL H 1 47 VAL HB 2.700 . 2.700 2.484 2.142 2.703 0.003 18 0 "[ . 1 . 2 .]" 1
239 1 36 VAL MG2 1 37 ASP HA 5.000 . 6.500 3.926 3.606 4.174 . 0 0 "[ . 1 . 2 .]" 1
240 1 37 ASP HA 1 46 GLU HA 2.700 . 2.700 2.155 1.874 2.652 . 0 0 "[ . 1 . 2 .]" 1
241 1 19 ALA MB 1 37 ASP HB2 5.000 . 6.500 1.964 1.845 2.265 . 0 0 "[ . 1 . 2 .]" 1
242 1 19 ALA MB 1 37 ASP HB3 5.000 . 6.500 2.009 1.824 2.277 . 0 0 "[ . 1 . 2 .]" 1
243 1 20 THR H 1 37 ASP H 5.000 . 5.000 2.659 2.502 2.782 . 0 0 "[ . 1 . 2 .]" 1
244 1 22 HIS HE1 1 37 ASP H 5.000 . 5.000 2.459 2.094 2.982 . 0 0 "[ . 1 . 2 .]" 1
245 1 36 VAL HA 1 37 ASP H 2.700 . 2.700 2.246 2.200 2.332 . 0 0 "[ . 1 . 2 .]" 1
246 1 36 VAL MG1 1 37 ASP H 5.000 . 6.500 3.753 3.437 3.921 . 0 0 "[ . 1 . 2 .]" 1
247 1 36 VAL MG2 1 37 ASP H 3.300 . 4.800 2.265 1.854 2.616 . 0 0 "[ . 1 . 2 .]" 1
248 1 18 VAL HA 1 38 ILE HA 3.300 . 3.300 2.781 2.440 3.170 . 0 0 "[ . 1 . 2 .]" 1
249 1 37 ASP HA 1 38 ILE H 2.700 . 2.700 2.373 2.284 2.519 . 0 0 "[ . 1 . 2 .]" 1
250 1 37 ASP HB2 1 38 ILE H 5.000 . 5.000 4.019 3.776 4.183 . 0 0 "[ . 1 . 2 .]" 1
251 1 37 ASP HB3 1 38 ILE H 5.000 . 5.000 2.724 2.353 2.983 . 0 0 "[ . 1 . 2 .]" 1
252 1 38 ILE H 1 38 ILE HB 3.300 . 3.300 2.801 2.554 3.188 . 0 0 "[ . 1 . 2 .]" 1
253 1 38 ILE H 1 46 GLU HA 5.000 . 5.000 3.106 2.591 3.973 . 0 0 "[ . 1 . 2 .]" 1
254 1 17 THR H 1 39 GLU H 3.300 . 3.300 3.298 3.273 3.341 0.041 20 0 "[ . 1 . 2 .]" 1
255 1 18 VAL HA 1 39 GLU H 3.300 . 3.300 3.302 3.281 3.343 0.043 20 0 "[ . 1 . 2 .]" 1
256 1 19 ALA MB 1 39 GLU H 5.000 . 6.500 3.477 3.074 3.731 . 0 0 "[ . 1 . 2 .]" 1
257 1 38 ILE HA 1 39 GLU H 2.700 . 2.700 2.344 2.249 2.440 . 0 0 "[ . 1 . 2 .]" 1
258 1 39 GLU HA 1 40 THR H 3.300 . 3.300 2.263 2.191 2.470 . 0 0 "[ . 1 . 2 .]" 1
259 1 39 GLU QG 1 40 THR H 5.000 . 6.000 3.256 1.944 4.471 . 0 0 "[ . 1 . 2 .]" 1
260 1 40 THR H 1 43 VAL H 3.300 . 3.300 3.175 2.850 3.301 0.001 15 0 "[ . 1 . 2 .]" 1
261 1 40 THR H 1 44 VAL HA 3.300 . 3.300 3.253 3.052 3.302 0.002 7 0 "[ . 1 . 2 .]" 1
262 1 40 THR HA 1 41 ASP H 3.300 . 3.300 2.725 2.449 2.969 . 0 0 "[ . 1 . 2 .]" 1
263 1 41 ASP H 1 41 ASP HA 2.700 . 2.700 2.750 2.746 2.752 0.052 2 0 "[ . 1 . 2 .]" 1
264 1 41 ASP H 1 41 ASP HB3 3.300 . 3.300 2.918 2.551 3.257 . 0 0 "[ . 1 . 2 .]" 1
265 1 41 ASP H 1 41 ASP HB2 3.300 . 3.300 2.309 2.115 2.606 . 0 0 "[ . 1 . 2 .]" 1
266 1 41 ASP H 1 42 LYS H 3.300 . 3.300 3.184 2.919 3.302 0.002 18 0 "[ . 1 . 2 .]" 1
267 1 41 ASP HA 1 42 LYS H 5.000 . 5.000 3.580 3.538 3.588 . 0 0 "[ . 1 . 2 .]" 1
268 1 41 ASP HB3 1 42 LYS H 5.000 . 5.000 2.135 1.893 2.694 . 0 0 "[ . 1 . 2 .]" 1
269 1 41 ASP HB2 1 42 LYS H 5.000 . 5.000 3.428 2.991 3.829 . 0 0 "[ . 1 . 2 .]" 1
270 1 42 LYS H 1 42 LYS HB2 3.300 . 3.300 2.777 2.640 3.016 . 0 0 "[ . 1 . 2 .]" 1
271 1 42 LYS H 1 43 VAL H 2.700 . 2.700 2.334 1.900 2.703 0.003 22 0 "[ . 1 . 2 .]" 1
272 1 42 LYS HA 1 43 VAL H 5.000 . 5.000 2.930 2.738 3.113 . 0 0 "[ . 1 . 2 .]" 1
273 1 42 LYS HB2 1 43 VAL H 5.000 . 5.000 4.140 3.900 4.369 . 0 0 "[ . 1 . 2 .]" 1
274 1 43 VAL H 1 43 VAL HB 3.300 . 3.300 2.911 2.753 3.151 . 0 0 "[ . 1 . 2 .]" 1
275 1 43 VAL H 1 43 VAL MG2 3.300 . 4.800 2.769 2.149 3.228 . 0 0 "[ . 1 . 2 .]" 1
276 1 44 VAL HA 1 44 VAL QG 2.700 . 4.300 2.150 2.015 2.360 . 0 0 "[ . 1 . 2 .]" 1
277 1 43 VAL HA 1 44 VAL H 2.700 . 2.700 2.266 2.190 2.522 . 0 0 "[ . 1 . 2 .]" 1
278 1 44 VAL H 1 44 VAL HB 3.300 . 3.300 2.741 2.380 3.208 . 0 0 "[ . 1 . 2 .]" 1
279 1 38 ILE H 1 45 MET H 3.300 . 3.300 3.196 2.553 3.302 0.002 23 0 "[ . 1 . 2 .]" 1
280 1 44 VAL MG1 1 45 MET H 5.000 . 6.500 3.096 1.899 4.032 . 0 0 "[ . 1 . 2 .]" 1
281 1 44 VAL MG2 1 45 MET H 5.000 . 6.500 3.402 2.064 4.360 . 0 0 "[ . 1 . 2 .]" 1
282 1 44 VAL QG 1 45 MET H 5.200 . 5.200 2.463 1.895 3.082 . 0 0 "[ . 1 . 2 .]" 1
283 1 45 MET H 1 45 MET HB2 2.700 . 2.700 2.490 2.232 2.705 0.005 7 0 "[ . 1 . 2 .]" 1
284 1 45 MET H 1 45 MET QG 3.300 . 4.300 3.174 2.451 3.592 . 0 0 "[ . 1 . 2 .]" 1
285 1 45 MET HA 1 46 GLU H 5.000 . 5.000 2.526 2.193 2.757 . 0 0 "[ . 1 . 2 .]" 1
286 1 46 GLU H 1 46 GLU QB 3.300 . 3.900 2.920 2.411 3.317 . 0 0 "[ . 1 . 2 .]" 1
287 1 36 VAL MG1 1 47 VAL HB 2.700 . 4.200 1.748 1.707 2.047 . 0 0 "[ . 1 . 2 .]" 1
288 1 36 VAL MG2 1 47 VAL HB 3.300 . 4.800 3.950 3.786 4.004 . 0 0 "[ . 1 . 2 .]" 1
289 1 36 VAL H 1 47 VAL H 3.300 . 3.300 3.189 3.019 3.301 0.001 7 0 "[ . 1 . 2 .]" 1
290 1 37 ASP HA 1 47 VAL H 3.300 . 3.300 2.930 2.688 3.303 0.003 6 0 "[ . 1 . 2 .]" 1
291 1 46 GLU HA 1 47 VAL H 5.000 . 5.000 2.373 2.210 2.522 . 0 0 "[ . 1 . 2 .]" 1
292 1 47 VAL H 1 47 VAL QG 3.300 . 6.000 2.734 2.382 3.016 . 0 0 "[ . 1 . 2 .]" 1
293 1 47 VAL HA 1 48 LEU H 2.700 . 2.700 2.233 2.202 2.320 . 0 0 "[ . 1 . 2 .]" 1
294 1 47 VAL QG 1 48 LEU H 3.300 . 6.700 3.072 2.863 3.348 . 0 0 "[ . 1 . 2 .]" 1
295 1 48 LEU H 1 48 LEU HB3 3.300 . 3.300 3.203 2.386 3.379 0.079 9 0 "[ . 1 . 2 .]" 1
296 1 48 LEU H 1 48 LEU HB2 3.300 . 3.300 2.711 2.184 3.460 0.160 18 0 "[ . 1 . 2 .]" 1
297 1 33 GLU H 1 49 ALA H 3.300 . 3.300 2.853 1.975 3.288 . 0 0 "[ . 1 . 2 .]" 1
298 1 48 LEU HA 1 49 ALA H 2.700 . 2.700 2.415 2.303 2.575 . 0 0 "[ . 1 . 2 .]" 1
299 1 48 LEU QB 1 49 ALA H 3.300 . 4.300 2.808 2.359 3.487 . 0 0 "[ . 1 . 2 .]" 1
300 1 49 ALA H 1 49 ALA MB 2.700 . 3.800 2.166 2.081 2.287 . 0 0 "[ . 1 . 2 .]" 1
301 1 49 ALA HA 1 50 GLU H 2.700 . 2.700 2.286 2.192 2.447 . 0 0 "[ . 1 . 2 .]" 1
302 1 49 ALA MB 1 50 GLU H 3.300 . 4.800 2.897 2.511 3.230 . 0 0 "[ . 1 . 2 .]" 1
303 1 50 GLU H 1 50 GLU HB3 3.300 . 3.300 3.260 3.147 3.305 0.005 6 0 "[ . 1 . 2 .]" 1
304 1 50 GLU H 1 50 GLU HB2 3.300 . 3.300 2.244 2.141 2.345 . 0 0 "[ . 1 . 2 .]" 1
305 1 50 GLU H 1 50 GLU QB 2.900 . 2.900 2.206 2.115 2.299 . 0 0 "[ . 1 . 2 .]" 1
306 1 50 GLU H 1 50 GLU HG3 5.000 . 5.000 4.183 3.748 4.521 . 0 0 "[ . 1 . 2 .]" 1
307 1 50 GLU H 1 50 GLU HG2 5.000 . 5.000 4.114 3.805 4.590 . 0 0 "[ . 1 . 2 .]" 1
308 1 50 GLU H 1 50 GLU QG 4.100 . 4.100 3.660 3.574 3.735 . 0 0 "[ . 1 . 2 .]" 1
309 1 50 GLU H 1 51 ALA H 2.700 . 2.700 2.506 2.264 2.648 . 0 0 "[ . 1 . 2 .]" 1
310 1 31 ARG HA 1 51 ALA HA 5.000 . 5.000 3.197 2.021 4.789 . 0 0 "[ . 1 . 2 .]" 1
311 1 31 ARG HA 1 51 ALA H 5.000 . 5.000 3.236 2.800 3.896 . 0 0 "[ . 1 . 2 .]" 1
312 1 49 ALA MB 1 51 ALA H 2.700 . 4.200 2.367 2.087 2.655 . 0 0 "[ . 1 . 2 .]" 1
313 1 50 GLU HA 1 51 ALA H 3.300 . 3.300 3.188 3.089 3.304 0.004 15 0 "[ . 1 . 2 .]" 1
314 1 50 GLU HB3 1 51 ALA H 5.000 . 5.000 3.949 3.708 4.086 . 0 0 "[ . 1 . 2 .]" 1
315 1 50 GLU HB2 1 51 ALA H 5.000 . 5.000 4.025 3.897 4.152 . 0 0 "[ . 1 . 2 .]" 1
316 1 50 GLU QB 1 51 ALA H 4.100 . 4.100 3.550 3.392 3.663 . 0 0 "[ . 1 . 2 .]" 1
317 1 51 ALA H 1 51 ALA MB 2.700 . 3.800 2.944 2.864 2.991 . 0 0 "[ . 1 . 2 .]" 1
318 1 51 ALA H 1 75 LEU QD 5.000 . 8.400 3.893 3.323 4.666 . 0 0 "[ . 1 . 2 .]" 1
319 1 31 ARG HA 1 52 ASP H 5.000 . 5.000 3.860 2.238 4.885 . 0 0 "[ . 1 . 2 .]" 1
320 1 31 ARG HB3 1 52 ASP H 5.000 . 5.000 4.345 3.215 4.895 . 0 0 "[ . 1 . 2 .]" 1
321 1 31 ARG HB2 1 52 ASP H 5.000 . 5.000 2.966 1.937 4.316 . 0 0 "[ . 1 . 2 .]" 1
322 1 31 ARG QB 1 52 ASP H 4.100 . 4.100 2.868 1.928 3.656 . 0 0 "[ . 1 . 2 .]" 1
323 1 51 ALA HA 1 52 ASP H 2.700 . 2.700 2.311 2.192 2.539 . 0 0 "[ . 1 . 2 .]" 1
324 1 51 ALA MB 1 52 ASP H 2.700 . 4.200 2.816 2.220 3.240 . 0 0 "[ . 1 . 2 .]" 1
325 1 51 ALA H 1 52 ASP H 5.000 . 5.000 4.189 3.915 4.380 . 0 0 "[ . 1 . 2 .]" 1
326 1 52 ASP H 1 52 ASP HB2 3.300 . 3.300 2.964 2.904 3.079 . 0 0 "[ . 1 . 2 .]" 1
327 1 52 ASP H 1 52 ASP HB3 2.700 . 2.700 2.210 2.186 2.258 . 0 0 "[ . 1 . 2 .]" 1
328 1 29 VAL QG 1 53 GLY H 3.300 . 6.700 3.000 1.881 4.142 . 0 0 "[ . 1 . 2 .]" 1
329 1 52 ASP HA 1 53 GLY H 2.700 . 2.700 2.490 2.489 2.491 . 0 0 "[ . 1 . 2 .]" 1
330 1 52 ASP HB2 1 53 GLY H 3.300 . 3.300 3.418 3.417 3.419 0.119 15 0 "[ . 1 . 2 .]" 1
331 1 52 ASP HB3 1 53 GLY H 5.000 . 5.000 3.805 3.804 3.806 . 0 0 "[ . 1 . 2 .]" 1
332 1 54 VAL HA 1 54 VAL MG2 2.700 . 3.800 2.245 2.136 2.329 . 0 0 "[ . 1 . 2 .]" 1
333 1 54 VAL HA 1 54 VAL MG1 2.700 . 3.800 2.420 2.359 2.486 . 0 0 "[ . 1 . 2 .]" 1
334 1 54 VAL H 1 54 VAL HB 2.700 . 2.700 2.654 2.478 2.705 0.005 14 0 "[ . 1 . 2 .]" 1
335 1 54 VAL H 1 54 VAL MG2 3.300 . 4.800 3.104 2.866 3.232 . 0 0 "[ . 1 . 2 .]" 1
336 1 54 VAL H 1 54 VAL MG1 3.300 . 4.800 3.825 3.766 3.857 . 0 0 "[ . 1 . 2 .]" 1
337 1 55 ILE HA 1 55 ILE MD 2.700 . 4.200 2.536 1.983 3.616 . 0 0 "[ . 1 . 2 .]" 1
338 1 55 ILE HA 1 55 ILE MG 2.700 . 3.800 2.273 2.021 2.471 . 0 0 "[ . 1 . 2 .]" 1
339 1 54 VAL HA 1 55 ILE H 2.700 . 2.700 2.197 2.181 2.222 . 0 0 "[ . 1 . 2 .]" 1
340 1 54 VAL HB 1 55 ILE H 5.000 . 5.000 4.317 4.202 4.400 . 0 0 "[ . 1 . 2 .]" 1
341 1 54 VAL MG2 1 55 ILE H 3.300 . 4.800 3.935 3.860 3.979 . 0 0 "[ . 1 . 2 .]" 1
342 1 55 ILE H 1 55 ILE HB 3.300 . 3.300 2.605 2.403 2.920 . 0 0 "[ . 1 . 2 .]" 1
343 1 55 ILE H 1 55 ILE HG13 3.300 . 3.300 3.011 2.044 3.359 0.059 10 0 "[ . 1 . 2 .]" 1
344 1 55 ILE H 1 55 ILE HG12 3.300 . 3.300 2.324 1.837 3.393 0.093 6 0 "[ . 1 . 2 .]" 1
345 1 55 ILE HA 1 56 ALA H 2.700 . 2.700 2.447 2.342 2.650 . 0 0 "[ . 1 . 2 .]" 1
346 1 55 ILE MG 1 56 ALA H 3.300 . 4.800 1.880 1.773 2.128 . 0 0 "[ . 1 . 2 .]" 1
347 1 56 ALA H 1 56 ALA MB 2.700 . 3.800 2.335 2.118 2.436 . 0 0 "[ . 1 . 2 .]" 1
348 1 56 ALA H 1 57 GLU H 2.700 . 2.700 2.567 2.364 2.700 . 14 0 "[ . 1 . 2 .]" 1
349 1 56 ALA H 1 75 LEU HA 3.300 . 3.300 3.231 2.977 3.304 0.004 2 0 "[ . 1 . 2 .]" 1
350 1 55 ILE HA 1 57 GLU H 5.000 . 5.000 4.960 4.880 5.001 0.001 15 0 "[ . 1 . 2 .]" 1
351 1 55 ILE MG 1 57 GLU H 3.300 . 4.800 2.802 2.584 3.262 . 0 0 "[ . 1 . 2 .]" 1
352 1 56 ALA HA 1 57 GLU H 5.000 . 5.000 3.586 3.580 3.589 . 0 0 "[ . 1 . 2 .]" 1
353 1 56 ALA MB 1 57 GLU H 2.700 . 4.200 2.040 1.920 2.219 . 0 0 "[ . 1 . 2 .]" 1
354 1 57 GLU H 1 57 GLU QB 3.300 . 4.400 3.061 2.807 3.464 . 0 0 "[ . 1 . 2 .]" 1
355 1 57 GLU H 1 74 LYS QB 5.000 . 6.000 4.313 3.696 5.141 . 0 0 "[ . 1 . 2 .]" 1
356 1 58 ILE HA 1 58 ILE MG 2.700 . 3.800 2.316 2.167 2.404 . 0 0 "[ . 1 . 2 .]" 1
357 1 58 ILE HG13 1 58 ILE MG 3.300 . 4.800 2.471 2.190 3.188 . 0 0 "[ . 1 . 2 .]" 1
358 1 58 ILE HG12 1 58 ILE MG 3.300 . 4.800 2.942 2.042 3.191 . 0 0 "[ . 1 . 2 .]" 1
359 1 57 GLU HA 1 58 ILE H 2.700 . 2.700 2.272 2.209 2.406 . 0 0 "[ . 1 . 2 .]" 1
360 1 57 GLU H 1 58 ILE H 5.000 . 5.000 4.203 4.056 4.344 . 0 0 "[ . 1 . 2 .]" 1
361 1 58 ILE H 1 58 ILE HB 2.700 . 2.700 2.580 2.475 2.689 . 0 0 "[ . 1 . 2 .]" 1
362 1 58 ILE H 1 58 ILE HG13 5.000 . 5.000 3.496 2.094 4.011 . 0 0 "[ . 1 . 2 .]" 1
363 1 58 ILE H 1 58 ILE HG12 5.000 . 5.000 2.714 2.110 3.810 . 0 0 "[ . 1 . 2 .]" 1
364 1 58 ILE HA 1 59 VAL H 2.700 . 2.700 2.230 2.190 2.381 . 0 0 "[ . 1 . 2 .]" 1
365 1 58 ILE MG 1 59 VAL H 3.300 . 4.800 2.540 2.022 2.892 . 0 0 "[ . 1 . 2 .]" 1
366 1 59 VAL H 1 59 VAL HB 2.700 . 2.700 2.515 2.372 2.683 . 0 0 "[ . 1 . 2 .]" 1
367 1 59 VAL H 1 59 VAL MG2 3.300 . 4.800 2.417 2.068 2.741 . 0 0 "[ . 1 . 2 .]" 1
368 1 59 VAL H 1 60 LYS H 2.700 . 2.700 2.347 2.008 2.703 0.003 13 0 "[ . 1 . 2 .]" 1
369 1 59 VAL H 1 73 GLY HA3 5.000 . 5.000 4.119 3.878 4.368 . 0 0 "[ . 1 . 2 .]" 1
370 1 59 VAL H 1 73 GLY HA2 5.000 . 5.000 3.592 3.069 3.939 . 0 0 "[ . 1 . 2 .]" 1
371 1 59 VAL H 1 73 GLY QA 3.900 . 3.900 3.373 2.969 3.560 . 0 0 "[ . 1 . 2 .]" 1
372 1 58 ILE HA 1 60 LYS H 5.000 . 5.000 4.033 3.539 4.960 . 0 0 "[ . 1 . 2 .]" 1
373 1 58 ILE MG 1 60 LYS H 3.300 . 4.800 2.350 1.874 3.044 . 0 0 "[ . 1 . 2 .]" 1
374 1 59 VAL HA 1 60 LYS H 5.000 . 5.000 3.518 3.416 3.589 . 0 0 "[ . 1 . 2 .]" 1
375 1 59 VAL HB 1 60 LYS H 3.300 . 3.300 2.713 2.028 3.210 . 0 0 "[ . 1 . 2 .]" 1
376 1 59 VAL MG1 1 60 LYS H 5.000 . 6.500 3.535 2.625 4.062 . 0 0 "[ . 1 . 2 .]" 1
377 1 59 VAL MG2 1 60 LYS H 5.000 . 6.500 3.837 3.583 4.102 . 0 0 "[ . 1 . 2 .]" 1
378 1 60 LYS H 1 60 LYS HB3 3.300 . 3.300 3.265 3.087 3.386 0.086 20 0 "[ . 1 . 2 .]" 1
379 1 60 LYS H 1 60 LYS HB2 3.300 . 3.300 2.342 2.174 3.446 0.146 20 0 "[ . 1 . 2 .]" 1
380 1 58 ILE MG 1 61 ASN QD 5.000 . 7.500 4.575 2.950 5.294 . 0 0 "[ . 1 . 2 .]" 1
381 1 58 ILE MG 1 61 ASN H 5.000 . 6.500 4.569 4.179 4.956 . 0 0 "[ . 1 . 2 .]" 1
382 1 60 LYS HA 1 61 ASN H 2.700 . 2.700 2.376 2.191 2.719 0.019 15 0 "[ . 1 . 2 .]" 1
383 1 60 LYS QB 1 61 ASN H 3.300 . 4.300 2.986 2.058 3.612 . 0 0 "[ . 1 . 2 .]" 1
384 1 61 ASN H 1 61 ASN HB2 2.700 . 2.700 2.476 2.257 2.697 . 0 0 "[ . 1 . 2 .]" 1
385 1 61 ASN H 1 61 ASN HD21 5.000 . 5.000 2.903 2.024 4.051 . 0 0 "[ . 1 . 2 .]" 1
386 1 61 ASN H 1 61 ASN HD22 5.000 . 5.000 4.125 3.520 4.735 . 0 0 "[ . 1 . 2 .]" 1
387 1 61 ASN H 1 61 ASN QD 4.100 . 4.100 2.829 2.015 3.674 . 0 0 "[ . 1 . 2 .]" 1
388 1 61 ASN H 1 64 ASP HB3 3.300 . 3.300 2.975 2.177 3.304 0.004 8 0 "[ . 1 . 2 .]" 1
389 1 61 ASN H 1 64 ASP HB2 5.000 . 5.000 3.594 2.930 4.197 . 0 0 "[ . 1 . 2 .]" 1
390 1 18 VAL MG1 1 62 GLU HA 2.700 . 4.200 2.180 1.854 2.627 . 0 0 "[ . 1 . 2 .]" 1
391 1 62 GLU HA 1 62 GLU QG 3.300 . 3.900 2.859 2.398 3.349 . 0 0 "[ . 1 . 2 .]" 1
392 1 21 TRP HD1 1 62 GLU H 3.300 . 3.300 2.847 1.952 3.312 0.012 14 0 "[ . 1 . 2 .]" 1
393 1 58 ILE MG 1 62 GLU H 5.000 . 6.500 4.839 4.220 5.321 . 0 0 "[ . 1 . 2 .]" 1
394 1 61 ASN HA 1 62 GLU H 2.700 . 2.700 2.409 2.354 2.565 . 0 0 "[ . 1 . 2 .]" 1
395 1 61 ASN HB3 1 62 GLU H 2.700 . 2.700 2.594 2.213 2.706 0.006 13 0 "[ . 1 . 2 .]" 1
396 1 61 ASN HB2 1 62 GLU H 5.000 . 5.000 3.775 3.405 4.004 . 0 0 "[ . 1 . 2 .]" 1
397 1 62 GLU H 1 62 GLU QB 2.700 . 3.300 2.677 2.563 2.790 . 0 0 "[ . 1 . 2 .]" 1
398 1 62 GLU H 1 62 GLU HG3 3.300 . 3.300 1.876 1.864 1.937 . 0 0 "[ . 1 . 2 .]" 1
399 1 62 GLU H 1 62 GLU HG2 3.300 . 3.300 3.066 2.484 3.364 0.064 14 0 "[ . 1 . 2 .]" 1
400 1 62 GLU H 1 62 GLU QG 2.900 . 2.900 1.855 1.821 1.919 . 0 0 "[ . 1 . 2 .]" 1
401 1 62 GLU QG 1 63 GLY QA 5.000 . 7.000 4.935 4.251 5.421 . 0 0 "[ . 1 . 2 .]" 1
402 1 17 THR MG 1 63 GLY QA 2.700 . 5.200 2.911 2.232 3.364 . 0 0 "[ . 1 . 2 .]" 1
403 1 17 THR MG 1 63 GLY H 3.300 . 4.800 3.464 3.004 3.865 . 0 0 "[ . 1 . 2 .]" 1
404 1 18 VAL HB 1 63 GLY H 5.000 . 5.000 2.352 1.879 2.854 . 0 0 "[ . 1 . 2 .]" 1
405 1 18 VAL MG2 1 63 GLY H 5.000 . 6.500 3.937 3.561 4.418 . 0 0 "[ . 1 . 2 .]" 1
406 1 18 VAL MG1 1 63 GLY H 3.300 . 4.800 3.258 2.733 3.922 . 0 0 "[ . 1 . 2 .]" 1
407 1 18 VAL H 1 63 GLY H 5.000 . 5.000 4.154 3.572 4.860 . 0 0 "[ . 1 . 2 .]" 1
408 1 62 GLU HA 1 63 GLY H 2.700 . 2.700 2.283 2.214 2.398 . 0 0 "[ . 1 . 2 .]" 1
409 1 63 GLY H 1 64 ASP H 2.700 . 2.700 2.504 2.334 2.706 0.006 14 0 "[ . 1 . 2 .]" 1
410 1 17 THR MG 1 64 ASP H 5.000 . 6.500 3.433 2.872 3.781 . 0 0 "[ . 1 . 2 .]" 1
411 1 18 VAL HB 1 64 ASP H 3.300 . 3.300 2.762 2.310 3.244 . 0 0 "[ . 1 . 2 .]" 1
412 1 62 GLU HA 1 64 ASP H 3.300 . 3.300 3.225 3.064 3.308 0.008 3 0 "[ . 1 . 2 .]" 1
413 1 63 GLY HA3 1 64 ASP H 5.000 . 5.000 3.291 3.134 3.451 . 0 0 "[ . 1 . 2 .]" 1
414 1 63 GLY HA2 1 64 ASP H 5.000 . 5.000 3.288 3.094 3.427 . 0 0 "[ . 1 . 2 .]" 1
415 1 64 ASP H 1 64 ASP HB3 2.700 . 2.700 2.269 2.197 2.322 . 0 0 "[ . 1 . 2 .]" 1
416 1 64 ASP H 1 64 ASP HB2 3.300 . 3.300 3.233 3.092 3.307 0.007 1 0 "[ . 1 . 2 .]" 1
417 1 65 THR HA 1 65 THR MG 2.700 . 3.800 2.689 2.146 3.190 . 0 0 "[ . 1 . 2 .]" 1
418 1 64 ASP HA 1 65 THR H 2.700 . 2.700 2.489 2.482 2.492 . 0 0 "[ . 1 . 2 .]" 1
419 1 64 ASP HB3 1 65 THR H 5.000 . 5.000 3.807 3.805 3.811 . 0 0 "[ . 1 . 2 .]" 1
420 1 64 ASP HB2 1 65 THR H 3.300 . 3.300 3.419 3.417 3.421 0.121 1 0 "[ . 1 . 2 .]" 1
421 1 65 THR H 1 65 THR HB 2.700 . 2.700 2.602 2.422 2.721 0.021 1 0 "[ . 1 . 2 .]" 1
422 1 65 THR H 1 65 THR MG 3.300 . 4.800 3.140 2.068 3.870 . 0 0 "[ . 1 . 2 .]" 1
423 1 16 GLY H 1 66 VAL H 3.300 . 3.300 3.001 2.529 3.298 . 0 0 "[ . 1 . 2 .]" 1
424 1 17 THR HA 1 66 VAL H 3.300 . 3.300 2.884 2.410 3.268 . 0 0 "[ . 1 . 2 .]" 1
425 1 65 THR HA 1 66 VAL H 2.700 . 2.700 2.295 2.192 2.436 . 0 0 "[ . 1 . 2 .]" 1
426 1 65 THR MG 1 66 VAL H 2.700 . 4.200 2.713 1.879 3.419 . 0 0 "[ . 1 . 2 .]" 1
427 1 66 VAL H 1 66 VAL QG 2.700 . 5.400 1.957 1.845 2.067 . 0 0 "[ . 1 . 2 .]" 1
428 1 66 VAL HA 1 67 LEU H 3.300 . 3.300 2.477 2.206 2.918 . 0 0 "[ . 1 . 2 .]" 1
429 1 66 VAL HB 1 67 LEU H 3.300 . 3.300 2.555 1.901 3.300 . 0 0 "[ . 1 . 2 .]" 1
430 1 67 LEU H 1 70 GLU HB3 3.300 . 3.300 2.752 2.163 3.294 . 0 0 "[ . 1 . 2 .]" 1
431 1 6 ALA MB 1 68 SER HA 3.300 . 4.800 3.233 2.401 3.867 . 0 0 "[ . 1 . 2 .]" 1
432 1 67 LEU HA 1 68 SER H 3.300 . 3.300 2.495 2.277 2.683 . 0 0 "[ . 1 . 2 .]" 1
433 1 67 LEU QB 1 68 SER H 5.000 . 6.000 2.600 1.970 3.175 . 0 0 "[ . 1 . 2 .]" 1
434 1 68 SER H 1 68 SER HB3 3.300 . 3.300 2.513 2.180 3.273 . 0 0 "[ . 1 . 2 .]" 1
435 1 68 SER H 1 68 SER HB2 3.300 . 3.300 2.650 2.097 3.027 . 0 0 "[ . 1 . 2 .]" 1
436 1 68 SER H 1 68 SER QB 2.900 . 2.900 2.200 2.073 2.275 . 0 0 "[ . 1 . 2 .]" 1
437 1 68 SER H 1 69 GLY H 5.000 . 5.000 4.515 4.092 4.675 . 0 0 "[ . 1 . 2 .]" 1
438 1 9 PHE QD 1 68 SER H 3.300 . 5.300 3.371 2.915 4.906 . 0 0 "[ . 1 . 2 .]" 1
439 1 6 ALA MB 1 69 GLY QA 5.000 . 7.500 3.888 3.286 4.545 . 0 0 "[ . 1 . 2 .]" 1
440 1 68 SER HA 1 69 GLY QA 5.000 . 6.000 3.992 3.956 4.057 . 0 0 "[ . 1 . 2 .]" 1
441 1 6 ALA MB 1 69 GLY H 3.300 . 4.800 2.837 1.992 3.710 . 0 0 "[ . 1 . 2 .]" 1
442 1 68 SER HA 1 69 GLY H 2.700 . 2.700 2.228 2.191 2.343 . 0 0 "[ . 1 . 2 .]" 1
443 1 8 THR HA 1 69 GLY H 5.000 . 5.000 3.956 3.029 4.759 . 0 0 "[ . 1 . 2 .]" 1
444 1 70 GLU HA 1 70 GLU QG 3.300 . 3.900 2.731 2.316 3.106 . 0 0 "[ . 1 . 2 .]" 1
445 1 6 ALA MB 1 70 GLU H 2.700 . 4.200 2.369 1.836 2.895 . 0 0 "[ . 1 . 2 .]" 1
446 1 68 SER HA 1 70 GLU H 5.000 . 5.000 3.586 3.234 3.991 . 0 0 "[ . 1 . 2 .]" 1
447 1 69 GLY QA 1 70 GLU H 3.300 . 4.300 2.866 2.778 2.922 . 0 0 "[ . 1 . 2 .]" 1
448 1 69 GLY H 1 70 GLU H 5.000 . 5.000 2.396 2.014 2.807 . 0 0 "[ . 1 . 2 .]" 1
449 1 70 GLU H 1 70 GLU HB3 2.700 . 2.700 2.536 2.369 2.698 . 0 0 "[ . 1 . 2 .]" 1
450 1 70 GLU H 1 70 GLU HB2 3.300 . 3.300 2.651 2.484 2.797 . 0 0 "[ . 1 . 2 .]" 1
451 1 70 GLU HA 1 71 LEU H 2.700 . 2.700 2.205 2.190 2.235 . 0 0 "[ . 1 . 2 .]" 1
452 1 70 GLU H 1 71 LEU H 5.000 . 5.000 4.481 4.316 4.622 . 0 0 "[ . 1 . 2 .]" 1
453 1 71 LEU H 1 71 LEU HB3 2.700 . 2.700 2.554 2.438 2.694 . 0 0 "[ . 1 . 2 .]" 1
454 1 71 LEU H 1 71 LEU HB2 2.700 . 2.700 2.596 2.447 2.692 . 0 0 "[ . 1 . 2 .]" 1
455 1 71 LEU H 1 71 LEU HG 5.000 . 5.000 4.415 4.369 4.464 . 0 0 "[ . 1 . 2 .]" 1
456 1 5 LYS HA 1 72 LEU H 2.700 . 2.700 2.460 1.988 2.662 . 0 0 "[ . 1 . 2 .]" 1
457 1 6 ALA H 1 72 LEU H 5.000 . 5.000 4.224 3.570 4.725 . 0 0 "[ . 1 . 2 .]" 1
458 1 71 LEU HA 1 72 LEU H 2.700 . 2.700 2.201 2.190 2.236 . 0 0 "[ . 1 . 2 .]" 1
459 1 72 LEU H 1 72 LEU HB2 3.300 . 3.300 2.687 2.484 2.838 . 0 0 "[ . 1 . 2 .]" 1
460 1 72 LEU H 1 72 LEU MD1 5.000 . 6.500 3.257 2.226 3.782 . 0 0 "[ . 1 . 2 .]" 1
461 1 72 LEU H 1 72 LEU MD2 5.000 . 6.500 3.482 2.821 4.114 . 0 0 "[ . 1 . 2 .]" 1
462 1 72 LEU H 1 72 LEU HG 2.700 . 2.700 2.192 1.876 2.701 0.001 12 0 "[ . 1 . 2 .]" 1
463 1 72 LEU H 1 73 GLY H 2.700 . 2.700 2.280 1.894 2.708 0.008 12 0 "[ . 1 . 2 .]" 1
464 1 58 ILE HA 1 73 GLY QA 3.300 . 4.300 2.630 2.243 2.876 . 0 0 "[ . 1 . 2 .]" 1
465 1 4 ILE HB 1 73 GLY H 3.300 . 3.300 3.115 2.553 3.300 . 17 0 "[ . 1 . 2 .]" 1
466 1 5 LYS HA 1 73 GLY H 5.000 . 5.000 4.302 3.834 4.958 . 0 0 "[ . 1 . 2 .]" 1
467 1 71 LEU HA 1 73 GLY H 5.000 . 5.000 3.711 3.323 4.753 . 0 0 "[ . 1 . 2 .]" 1
468 1 72 LEU HA 1 73 GLY H 5.000 . 5.000 3.462 3.387 3.583 . 0 0 "[ . 1 . 2 .]" 1
469 1 72 LEU HB3 1 73 GLY H 5.000 . 5.000 4.042 3.074 4.311 . 0 0 "[ . 1 . 2 .]" 1
470 1 72 LEU HB2 1 73 GLY H 3.300 . 3.300 2.947 1.873 3.304 0.004 3 0 "[ . 1 . 2 .]" 1
471 1 72 LEU HG 1 73 GLY H 5.000 . 5.000 4.058 3.649 4.420 . 0 0 "[ . 1 . 2 .]" 1
472 1 57 GLU H 1 74 LYS H 2.700 . 2.700 2.668 2.581 2.705 0.005 3 0 "[ . 1 . 2 .]" 1
473 1 58 ILE HA 1 74 LYS H 5.000 . 5.000 4.734 4.375 5.001 0.001 2 0 "[ . 1 . 2 .]" 1
474 1 73 GLY HA3 1 74 LYS H 3.300 . 3.300 2.695 2.491 2.885 . 0 0 "[ . 1 . 2 .]" 1
475 1 73 GLY HA2 1 74 LYS H 3.300 . 3.300 2.535 2.372 2.740 . 0 0 "[ . 1 . 2 .]" 1
476 1 73 GLY QA 1 74 LYS H 2.900 . 2.900 2.310 2.268 2.326 . 0 0 "[ . 1 . 2 .]" 1
477 1 73 GLY H 1 74 LYS H 5.000 . 5.000 4.375 4.298 4.496 . 0 0 "[ . 1 . 2 .]" 1
478 1 55 ILE HA 1 75 LEU HA 2.700 . 2.700 2.418 1.871 2.696 . 0 0 "[ . 1 . 2 .]" 1
479 1 2 ILE H 1 75 LEU H 3.300 . 3.300 3.191 2.827 3.300 0.000 20 0 "[ . 1 . 2 .]" 1
480 1 74 LYS HA 1 75 LEU H 2.700 . 2.700 2.286 2.202 2.389 . 0 0 "[ . 1 . 2 .]" 1
481 1 75 LEU H 1 75 LEU HB3 2.700 . 2.700 2.662 2.593 2.709 0.009 6 0 "[ . 1 . 2 .]" 1
482 1 75 LEU H 1 75 LEU HB2 2.700 . 2.700 2.663 2.597 2.711 0.011 6 0 "[ . 1 . 2 .]" 1
483 1 76 THR HA 1 76 THR MG 2.700 . 3.800 2.437 2.112 3.179 . 0 0 "[ . 1 . 2 .]" 1
484 1 54 VAL H 1 76 THR H 3.300 . 3.300 3.286 3.211 3.303 0.003 14 0 "[ . 1 . 2 .]" 1
485 1 55 ILE HA 1 76 THR H 3.300 . 3.300 3.203 2.920 3.301 0.001 3 0 "[ . 1 . 2 .]" 1
486 1 56 ALA MB 1 76 THR H 5.000 . 6.500 4.221 3.730 4.802 . 0 0 "[ . 1 . 2 .]" 1
487 1 75 LEU HA 1 76 THR H 2.700 . 2.700 2.323 2.229 2.477 . 0 0 "[ . 1 . 2 .]" 1
488 1 75 LEU QB 1 76 THR H 3.300 . 4.300 3.458 3.159 3.656 . 0 0 "[ . 1 . 2 .]" 1
489 1 76 THR H 1 76 THR HB 2.700 . 2.700 2.667 2.463 2.709 0.009 15 0 "[ . 1 . 2 .]" 1
490 1 76 THR H 1 76 THR MG 3.300 . 4.800 3.426 2.253 3.885 . 0 0 "[ . 1 . 2 .]" 1
491 1 77 GLU HA 1 77 GLU HB3 2.700 . 2.700 2.537 2.330 2.661 . 0 0 "[ . 1 . 2 .]" 1
492 1 77 GLU HA 1 77 GLU QG 2.700 . 3.300 2.362 2.093 2.818 . 0 0 "[ . 1 . 2 .]" 1
493 1 75 LEU QD 1 77 GLU H 5.000 . 8.400 4.850 3.897 5.535 . 0 0 "[ . 1 . 2 .]" 1
494 1 76 THR HA 1 77 GLU H 2.700 . 2.700 2.600 2.491 2.825 0.125 24 0 "[ . 1 . 2 .]" 1
495 1 76 THR HB 1 77 GLU H 3.300 . 3.300 3.334 3.250 3.446 0.146 12 0 "[ . 1 . 2 .]" 1
496 1 76 THR MG 1 77 GLU H 3.300 . 4.800 1.871 1.786 2.083 . 0 0 "[ . 1 . 2 .]" 1
497 1 77 GLU H 1 77 GLU HB2 3.300 . 3.300 2.412 2.207 2.849 . 0 0 "[ . 1 . 2 .]" 1
498 1 77 GLU H 1 77 GLU QG 3.300 . 4.300 2.533 1.860 3.174 . 0 0 "[ . 1 . 2 .]" 1
499 1 77 GLU H 1 78 GLY H 5.000 . 5.000 4.075 2.717 4.661 . 0 0 "[ . 1 . 2 .]" 1
500 1 77 GLU HB3 1 78 GLY H 3.300 . 3.300 2.495 1.881 3.248 . 0 0 "[ . 1 . 2 .]" 1
501 1 77 GLU HB2 1 78 GLY H 5.000 . 5.000 3.036 1.933 4.270 . 0 0 "[ . 1 . 2 .]" 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 30
_Distance_constraint_stats_list.Viol_count 42
_Distance_constraint_stats_list.Viol_total 2.541
_Distance_constraint_stats_list.Viol_max 0.008
_Distance_constraint_stats_list.Viol_rms 0.0007
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0024
_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 2 ILE 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 4 ILE 0.003 0.002 5 0 "[ . 1 . 2 .]"
1 6 ALA 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 16 GLY 0.004 0.004 20 0 "[ . 1 . 2 .]"
1 17 THR 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 18 VAL 0.021 0.003 12 0 "[ . 1 . 2 .]"
1 19 ALA 0.004 0.002 12 0 "[ . 1 . 2 .]"
1 35 ILE 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 36 VAL 0.060 0.008 20 0 "[ . 1 . 2 .]"
1 37 ASP 0.004 0.002 12 0 "[ . 1 . 2 .]"
1 38 ILE 0.004 0.002 3 0 "[ . 1 . 2 .]"
1 39 GLU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 45 MET 0.004 0.002 3 0 "[ . 1 . 2 .]"
1 47 VAL 0.060 0.008 20 0 "[ . 1 . 2 .]"
1 54 VAL 0.004 0.004 14 0 "[ . 1 . 2 .]"
1 59 VAL 0.001 0.001 6 0 "[ . 1 . 2 .]"
1 64 ASP 0.021 0.003 12 0 "[ . 1 . 2 .]"
1 66 VAL 0.004 0.004 20 0 "[ . 1 . 2 .]"
1 70 GLU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 72 LEU 0.003 0.002 5 0 "[ . 1 . 2 .]"
1 73 GLY 0.001 0.001 13 0 "[ . 1 . 2 .]"
1 75 LEU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 76 THR 0.004 0.004 14 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 4 ILE O 1 72 LEU N 2.900 2.500 3.300 3.101 2.915 3.240 . 0 0 "[ . 1 . 2 .]" 2
2 1 4 ILE O 1 72 LEU H 1.900 . 2.300 2.199 2.104 2.302 0.002 5 0 "[ . 1 . 2 .]" 2
3 1 16 GLY O 1 66 VAL N 2.900 2.500 3.300 3.070 2.886 3.243 . 0 0 "[ . 1 . 2 .]" 2
4 1 16 GLY O 1 66 VAL H 1.900 . 2.300 2.153 2.104 2.304 0.004 20 0 "[ . 1 . 2 .]" 2
5 1 19 ALA N 1 37 ASP O 2.900 2.500 3.300 2.970 2.806 3.185 . 0 0 "[ . 1 . 2 .]" 2
6 1 19 ALA H 1 37 ASP O 1.900 . 2.300 2.201 2.103 2.302 0.002 12 0 "[ . 1 . 2 .]" 2
7 1 35 ILE N 1 47 VAL O 2.900 2.500 3.300 2.828 2.703 2.963 . 0 0 "[ . 1 . 2 .]" 2
8 1 35 ILE H 1 47 VAL O 1.900 . 2.300 2.126 2.103 2.265 . 0 0 "[ . 1 . 2 .]" 2
9 1 36 VAL N 1 47 VAL O 2.900 2.500 3.300 3.222 3.074 3.269 . 0 0 "[ . 1 . 2 .]" 2
10 1 36 VAL H 1 47 VAL O 1.900 . 2.300 2.285 2.171 2.308 0.008 20 0 "[ . 1 . 2 .]" 2
11 1 36 VAL O 1 47 VAL N 2.900 2.500 3.300 2.777 2.609 2.934 . 0 0 "[ . 1 . 2 .]" 2
12 1 36 VAL O 1 47 VAL H 1.900 . 2.300 2.179 2.104 2.304 0.004 9 0 "[ . 1 . 2 .]" 2
13 1 17 THR O 1 39 GLU N 2.900 2.500 3.300 2.867 2.745 3.034 . 0 0 "[ . 1 . 2 .]" 2
14 1 17 THR O 1 39 GLU H 1.900 . 2.300 2.140 2.066 2.292 . 0 0 "[ . 1 . 2 .]" 2
15 1 38 ILE N 1 45 MET O 2.900 2.500 3.300 3.105 2.863 3.267 . 0 0 "[ . 1 . 2 .]" 2
16 1 38 ILE H 1 45 MET O 1.900 . 2.300 2.191 2.105 2.301 0.001 6 0 "[ . 1 . 2 .]" 2
17 1 54 VAL O 1 76 THR N 2.900 2.500 3.300 2.959 2.833 3.098 . 0 0 "[ . 1 . 2 .]" 2
18 1 54 VAL O 1 76 THR H 1.900 . 2.300 2.150 2.104 2.304 0.004 14 0 "[ . 1 . 2 .]" 2
19 1 38 ILE O 1 45 MET N 2.900 2.500 3.300 3.094 2.911 3.255 . 0 0 "[ . 1 . 2 .]" 2
20 1 38 ILE O 1 45 MET H 1.900 . 2.300 2.207 2.105 2.302 0.002 3 0 "[ . 1 . 2 .]" 2
21 1 4 ILE N 1 73 GLY O 2.900 2.500 3.300 3.055 2.892 3.216 . 0 0 "[ . 1 . 2 .]" 2
22 1 4 ILE H 1 73 GLY O 1.900 . 2.300 2.195 2.103 2.301 0.001 13 0 "[ . 1 . 2 .]" 2
23 1 6 ALA N 1 70 GLU O 2.900 2.500 3.300 3.027 2.862 3.193 . 0 0 "[ . 1 . 2 .]" 2
24 1 6 ALA H 1 70 GLU O 1.900 . 2.300 2.178 2.106 2.291 . 0 0 "[ . 1 . 2 .]" 2
25 1 59 VAL N 1 72 LEU O 2.900 2.500 3.300 3.045 2.643 3.199 . 0 0 "[ . 1 . 2 .]" 2
26 1 59 VAL H 1 72 LEU O 1.900 . 2.300 2.192 2.103 2.301 0.001 6 0 "[ . 1 . 2 .]" 2
27 1 18 VAL N 1 64 ASP O 2.900 2.500 3.300 3.064 2.925 3.228 . 0 0 "[ . 1 . 2 .]" 2
28 1 18 VAL H 1 64 ASP O 1.900 . 2.300 2.286 2.189 2.303 0.003 12 0 "[ . 1 . 2 .]" 2
29 1 2 ILE O 1 75 LEU N 2.900 2.500 3.300 3.084 2.898 3.233 . 0 0 "[ . 1 . 2 .]" 2
30 1 2 ILE O 1 75 LEU H 1.900 . 2.300 2.195 2.111 2.300 . 0 0 "[ . 1 . 2 .]" 2
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