NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
468650 |
2a63   |
6771 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2a63
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 685
_Distance_constraint_stats_list.Viol_count 1351
_Distance_constraint_stats_list.Viol_total 774.512
_Distance_constraint_stats_list.Viol_max 0.240
_Distance_constraint_stats_list.Viol_rms 0.0153
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0028
_Distance_constraint_stats_list.Viol_average_violations_only 0.0287
_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 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 GLU 0.030 0.013 10 0 "[ . 1 . 2]"
1 3 GLN 0.427 0.029 9 0 "[ . 1 . 2]"
1 4 ARG 1.694 0.074 9 0 "[ . 1 . 2]"
1 5 ILE 4.974 0.164 1 0 "[ . 1 . 2]"
1 6 THR 2.842 0.164 1 0 "[ . 1 . 2]"
1 7 LEU 0.117 0.013 1 0 "[ . 1 . 2]"
1 8 LYS 0.281 0.038 1 0 "[ . 1 . 2]"
1 9 ASP 0.410 0.023 9 0 "[ . 1 . 2]"
1 10 TYR 0.261 0.028 11 0 "[ . 1 . 2]"
1 11 ALA 0.096 0.032 7 0 "[ . 1 . 2]"
1 12 MET 2.169 0.087 18 0 "[ . 1 . 2]"
1 13 ARG 1.538 0.066 20 0 "[ . 1 . 2]"
1 14 PHE 4.090 0.152 12 0 "[ . 1 . 2]"
1 15 GLY 0.083 0.012 17 0 "[ . 1 . 2]"
1 16 GLN 0.027 0.012 17 0 "[ . 1 . 2]"
1 17 THR 0.005 0.005 19 0 "[ . 1 . 2]"
1 18 LYS 0.035 0.006 14 0 "[ . 1 . 2]"
1 19 THR 0.037 0.007 16 0 "[ . 1 . 2]"
1 20 ALA 0.086 0.007 1 0 "[ . 1 . 2]"
1 21 LYS 0.040 0.037 16 0 "[ . 1 . 2]"
1 22 ASP 0.449 0.035 15 0 "[ . 1 . 2]"
1 23 LEU 0.439 0.047 11 0 "[ . 1 . 2]"
1 24 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 VAL 0.044 0.006 16 0 "[ . 1 . 2]"
1 26 GLN 0.729 0.049 15 0 "[ . 1 . 2]"
1 27 GLN 1.332 0.049 15 0 "[ . 1 . 2]"
1 28 SER 0.969 0.045 11 0 "[ . 1 . 2]"
1 29 ALA 0.303 0.019 4 0 "[ . 1 . 2]"
1 30 ILE 0.310 0.029 6 0 "[ . 1 . 2]"
1 31 ASN 0.514 0.038 15 0 "[ . 1 . 2]"
1 32 LYS 2.805 0.079 14 0 "[ . 1 . 2]"
1 33 TRP 11.170 0.240 9 0 "[ . 1 . 2]"
1 34 ILE 0.093 0.019 17 0 "[ . 1 . 2]"
1 35 HIS 2.371 0.123 7 0 "[ . 1 . 2]"
1 36 ALA 2.171 0.123 7 0 "[ . 1 . 2]"
1 37 GLY 0.267 0.026 3 0 "[ . 1 . 2]"
1 38 ARG 0.012 0.004 1 0 "[ . 1 . 2]"
1 39 LYS 0.002 0.001 12 0 "[ . 1 . 2]"
1 40 ILE 0.646 0.030 4 0 "[ . 1 . 2]"
1 41 PHE 1.163 0.050 11 0 "[ . 1 . 2]"
1 42 LEU 2.228 0.128 7 0 "[ . 1 . 2]"
1 43 THR 0.092 0.013 10 0 "[ . 1 . 2]"
1 44 ILE 0.291 0.117 11 0 "[ . 1 . 2]"
1 45 ASN 0.194 0.025 10 0 "[ . 1 . 2]"
1 46 ALA 0.091 0.017 17 0 "[ . 1 . 2]"
1 47 ASP 2.314 0.148 11 0 "[ . 1 . 2]"
1 48 GLY 0.428 0.045 16 0 "[ . 1 . 2]"
1 49 SER 2.232 0.055 11 0 "[ . 1 . 2]"
1 50 VAL 1.590 0.117 11 0 "[ . 1 . 2]"
1 51 TYR 0.035 0.009 7 0 "[ . 1 . 2]"
1 52 ALA 0.021 0.013 5 0 "[ . 1 . 2]"
1 53 GLU 0.230 0.019 7 0 "[ . 1 . 2]"
1 54 GLU 0.120 0.018 7 0 "[ . 1 . 2]"
1 55 VAL 0.090 0.018 7 0 "[ . 1 . 2]"
1 56 LYS 0.019 0.010 19 0 "[ . 1 . 2]"
1 57 PRO 0.022 0.016 12 0 "[ . 1 . 2]"
1 58 ASP 0.464 0.131 15 0 "[ . 1 . 2]"
1 59 PRO 0.069 0.069 15 0 "[ . 1 . 2]"
1 60 SER 0.190 0.069 15 0 "[ . 1 . 2]"
1 61 ASN 0.021 0.018 17 0 "[ . 1 . 2]"
1 62 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 64 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 THR 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 MET QG 1 2 GLU H 5.000 . 5.000 3.683 1.984 4.743 . 0 0 "[ . 1 . 2]" 1
2 1 1 MET HA 1 2 GLU H 6.000 . 6.000 2.686 2.146 3.569 . 0 0 "[ . 1 . 2]" 1
3 1 2 GLU H 1 2 GLU QG 4.500 . 4.500 3.704 2.045 4.305 . 0 0 "[ . 1 . 2]" 1
4 1 2 GLU HA 1 2 GLU QB 2.800 . 2.800 2.479 2.279 2.540 . 0 0 "[ . 1 . 2]" 1
5 1 2 GLU QG 1 3 GLN H 4.500 . 4.500 3.214 1.981 4.250 . 0 0 "[ . 1 . 2]" 1
6 1 2 GLU QB 1 3 GLN H 4.500 . 4.500 3.220 1.998 4.009 . 0 0 "[ . 1 . 2]" 1
7 1 2 GLU HA 1 3 GLN H 2.800 . 2.800 2.344 2.138 2.714 . 0 0 "[ . 1 . 2]" 1
8 1 2 GLU QG 1 4 ARG H 4.500 . 4.500 3.434 1.956 4.511 0.011 13 0 "[ . 1 . 2]" 1
9 1 2 GLU QG 1 43 THR MG 5.000 . 5.000 4.348 2.681 5.013 0.013 10 0 "[ . 1 . 2]" 1
10 1 3 GLN H 1 3 GLN QG 4.500 . 4.500 3.990 3.401 4.359 . 0 0 "[ . 1 . 2]" 1
11 1 3 GLN H 1 3 GLN HB2 3.400 . 3.400 2.598 2.221 3.219 . 0 0 "[ . 1 . 2]" 1
12 1 3 GLN H 1 3 GLN HB3 3.400 . 3.400 3.206 2.890 3.411 0.011 6 0 "[ . 1 . 2]" 1
13 1 3 GLN HA 1 3 GLN HG3 4.500 . 4.500 2.623 2.021 3.595 . 0 0 "[ . 1 . 2]" 1
14 1 3 GLN HA 1 3 GLN QB 2.800 . 2.800 2.512 2.443 2.540 . 0 0 "[ . 1 . 2]" 1
15 1 3 GLN HA 1 3 GLN HG2 4.500 . 4.500 3.070 2.066 3.629 . 0 0 "[ . 1 . 2]" 1
16 1 3 GLN H 1 4 ARG H 3.400 . 3.400 2.709 2.164 3.132 . 0 0 "[ . 1 . 2]" 1
17 1 3 GLN HA 1 4 ARG H 2.800 . 2.800 2.805 2.737 2.825 0.025 13 0 "[ . 1 . 2]" 1
18 1 3 GLN HB3 1 4 ARG H 4.500 . 4.500 4.224 4.154 4.298 . 0 0 "[ . 1 . 2]" 1
19 1 3 GLN HB2 1 4 ARG H 4.500 . 4.500 4.439 4.303 4.529 0.029 9 0 "[ . 1 . 2]" 1
20 1 3 GLN HA 1 43 THR MG 5.000 . 5.000 4.419 3.963 5.006 0.006 20 0 "[ . 1 . 2]" 1
21 1 3 GLN HG3 1 43 THR MG 5.000 . 5.000 4.807 4.143 5.012 0.012 9 0 "[ . 1 . 2]" 1
22 1 3 GLN HG2 1 43 THR MG 5.000 . 5.000 4.573 3.857 5.010 0.010 6 0 "[ . 1 . 2]" 1
23 1 3 GLN H 1 43 THR MG 6.000 . 6.000 2.998 2.026 4.172 . 0 0 "[ . 1 . 2]" 1
24 1 3 GLN QB 1 44 ILE MD 5.000 . 5.000 4.088 3.580 4.851 . 0 0 "[ . 1 . 2]" 1
25 1 4 ARG H 1 4 ARG QB 3.400 . 3.400 2.742 2.276 3.157 . 0 0 "[ . 1 . 2]" 1
26 1 4 ARG H 1 4 ARG QG 3.400 . 3.400 2.190 1.876 3.029 . 0 0 "[ . 1 . 2]" 1
27 1 4 ARG QB 1 4 ARG HE 4.500 . 4.500 3.389 2.180 4.235 . 0 0 "[ . 1 . 2]" 1
28 1 4 ARG H 1 4 ARG QD 4.500 . 4.500 3.626 2.354 4.416 . 0 0 "[ . 1 . 2]" 1
29 1 4 ARG HA 1 4 ARG QG 3.400 . 3.400 3.063 2.277 3.386 . 0 0 "[ . 1 . 2]" 1
30 1 4 ARG H 1 5 ILE H 4.500 . 4.500 3.964 3.396 4.305 . 0 0 "[ . 1 . 2]" 1
31 1 4 ARG HA 1 5 ILE H 3.400 . 3.400 2.253 2.115 2.443 . 0 0 "[ . 1 . 2]" 1
32 1 4 ARG HB3 1 5 ILE H 4.500 . 4.500 4.330 3.756 4.555 0.055 20 0 "[ . 1 . 2]" 1
33 1 4 ARG HB2 1 5 ILE H 4.500 . 4.500 4.114 3.681 4.529 0.029 14 0 "[ . 1 . 2]" 1
34 1 4 ARG QG 1 5 ILE H 4.500 . 4.500 4.396 4.302 4.511 0.011 4 0 "[ . 1 . 2]" 1
35 1 4 ARG HA 1 5 ILE HB 5.000 . 5.000 4.984 4.830 5.074 0.074 9 0 "[ . 1 . 2]" 1
36 1 4 ARG HA 1 41 PHE QB 3.400 . 3.400 3.425 3.406 3.450 0.050 11 0 "[ . 1 . 2]" 1
37 1 4 ARG H 1 43 THR MG 6.000 . 6.000 3.914 3.463 4.524 . 0 0 "[ . 1 . 2]" 1
38 1 5 ILE H 1 5 ILE HB 3.400 . 3.400 2.788 2.633 2.955 . 0 0 "[ . 1 . 2]" 1
39 1 5 ILE H 1 5 ILE HG12 3.400 . 3.400 3.287 2.707 3.510 0.110 20 0 "[ . 1 . 2]" 1
40 1 5 ILE H 1 5 ILE HG13 3.400 . 3.400 1.951 1.906 2.005 . 0 0 "[ . 1 . 2]" 1
41 1 5 ILE H 1 5 ILE MD 4.500 . 4.500 3.189 2.472 3.690 . 0 0 "[ . 1 . 2]" 1
42 1 5 ILE HA 1 6 THR H 3.400 . 3.400 2.489 2.330 2.727 . 0 0 "[ . 1 . 2]" 1
43 1 5 ILE HB 1 6 THR H 3.400 . 3.400 2.993 2.442 3.410 0.010 10 0 "[ . 1 . 2]" 1
44 1 5 ILE HG12 1 6 THR H 4.500 . 4.500 4.418 4.245 4.525 0.025 5 0 "[ . 1 . 2]" 1
45 1 5 ILE HG13 1 6 THR H 4.500 . 4.500 4.624 4.564 4.664 0.164 1 0 "[ . 1 . 2]" 1
46 1 5 ILE MD 1 6 THR H 6.000 . 6.000 4.476 4.076 4.727 . 0 0 "[ . 1 . 2]" 1
47 1 5 ILE MD 1 9 ASP HB3 5.000 . 5.000 4.960 4.460 5.010 0.010 16 0 "[ . 1 . 2]" 1
48 1 5 ILE MD 1 9 ASP HB2 5.000 . 5.000 4.795 4.236 5.010 0.010 4 0 "[ . 1 . 2]" 1
49 1 5 ILE HB 1 10 TYR QD 5.000 . 5.000 3.364 2.403 3.943 . 0 0 "[ . 1 . 2]" 1
50 1 5 ILE HB 1 10 TYR QE 6.000 . 6.000 5.310 4.463 5.972 . 0 0 "[ . 1 . 2]" 1
51 1 5 ILE H 1 10 TYR QD 6.000 . 6.000 4.974 4.289 5.574 . 0 0 "[ . 1 . 2]" 1
52 1 5 ILE MG 1 10 TYR QB 4.500 . 4.500 3.587 2.471 4.510 0.010 13 0 "[ . 1 . 2]" 1
53 1 5 ILE MD 1 10 TYR QB 6.000 . 6.000 3.740 3.195 4.572 . 0 0 "[ . 1 . 2]" 1
54 1 5 ILE MG 1 10 TYR HA 5.000 . 5.000 4.175 3.265 4.791 . 0 0 "[ . 1 . 2]" 1
55 1 5 ILE MD 1 10 TYR HA 6.000 . 6.000 4.162 3.744 4.494 . 0 0 "[ . 1 . 2]" 1
56 1 5 ILE H 1 41 PHE QD 4.500 . 4.500 4.236 3.661 4.495 . 0 0 "[ . 1 . 2]" 1
57 1 5 ILE H 1 41 PHE QB 6.000 . 6.000 4.026 3.448 4.459 . 0 0 "[ . 1 . 2]" 1
58 1 5 ILE H 1 42 LEU H 4.500 . 4.500 3.571 2.526 4.124 . 0 0 "[ . 1 . 2]" 1
59 1 5 ILE HB 1 42 LEU QD 6.000 . 6.000 2.653 1.842 4.621 . 0 0 "[ . 1 . 2]" 1
60 1 5 ILE HB 1 42 LEU QB 5.000 . 5.000 4.769 3.811 5.044 0.044 10 0 "[ . 1 . 2]" 1
61 1 6 THR HA 1 6 THR HB 2.800 . 2.800 2.664 2.476 2.821 0.021 19 0 "[ . 1 . 2]" 1
62 1 6 THR HB 1 7 LEU H 3.400 . 3.400 2.868 2.399 3.154 . 0 0 "[ . 1 . 2]" 1
63 1 6 THR HA 1 7 LEU H 2.800 . 2.800 2.283 2.221 2.412 . 0 0 "[ . 1 . 2]" 1
64 1 6 THR HA 1 7 LEU QB 4.500 . 4.500 4.135 4.111 4.185 . 0 0 "[ . 1 . 2]" 1
65 1 6 THR H 1 7 LEU H 6.000 . 6.000 4.594 4.574 4.630 . 0 0 "[ . 1 . 2]" 1
66 1 6 THR H 1 9 ASP H 4.500 . 4.500 4.302 4.064 4.504 0.004 11 0 "[ . 1 . 2]" 1
67 1 6 THR HA 1 7 LEU HA 4.500 . 4.500 4.311 4.303 4.321 . 0 0 "[ . 1 . 2]" 1
68 1 6 THR HB 1 8 LYS H 3.400 . 3.400 2.657 2.408 2.848 . 0 0 "[ . 1 . 2]" 1
69 1 6 THR HA 1 8 LYS H 4.500 . 4.500 4.180 4.050 4.371 . 0 0 "[ . 1 . 2]" 1
70 1 6 THR MG 1 8 LYS H 6.000 . 6.000 3.963 3.442 4.431 . 0 0 "[ . 1 . 2]" 1
71 1 6 THR H 1 9 ASP HB2 3.400 . 3.400 3.023 2.753 3.165 . 0 0 "[ . 1 . 2]" 1
72 1 6 THR H 1 9 ASP HB3 4.500 . 4.500 4.442 4.113 4.520 0.020 13 0 "[ . 1 . 2]" 1
73 1 6 THR HB 1 9 ASP H 4.500 . 4.500 2.809 2.212 3.411 . 0 0 "[ . 1 . 2]" 1
74 1 6 THR HA 1 41 PHE QD 3.400 . 3.400 3.151 2.867 3.402 0.002 13 0 "[ . 1 . 2]" 1
75 1 6 THR HA 1 41 PHE QB 6.000 . 6.000 4.198 3.917 4.468 . 0 0 "[ . 1 . 2]" 1
76 1 6 THR HA 1 41 PHE HA 2.800 . 2.800 2.757 2.458 2.828 0.028 13 0 "[ . 1 . 2]" 1
77 1 6 THR MG 1 41 PHE HA 6.000 . 6.000 4.141 3.622 4.551 . 0 0 "[ . 1 . 2]" 1
78 1 6 THR HA 1 42 LEU H 4.500 . 4.500 4.004 3.420 4.224 . 0 0 "[ . 1 . 2]" 1
79 1 6 THR HA 1 42 LEU QD 6.000 . 6.000 3.645 3.096 4.704 . 0 0 "[ . 1 . 2]" 1
80 1 7 LEU H 1 7 LEU HG 4.500 . 4.500 4.455 4.389 4.513 0.013 1 0 "[ . 1 . 2]" 1
81 1 7 LEU H 1 7 LEU QD 4.500 . 4.500 3.695 3.615 3.739 . 0 0 "[ . 1 . 2]" 1
82 1 7 LEU HA 1 7 LEU HG 3.400 . 3.400 3.001 2.733 3.242 . 0 0 "[ . 1 . 2]" 1
83 1 7 LEU QD 1 34 ILE MD 5.000 . 5.000 2.778 2.168 3.152 . 0 0 "[ . 1 . 2]" 1
84 1 7 LEU HG 1 34 ILE MD 5.000 . 5.000 2.661 1.956 3.189 . 0 0 "[ . 1 . 2]" 1
85 1 7 LEU HG 1 34 ILE QG 5.000 . 5.000 2.938 2.419 3.695 . 0 0 "[ . 1 . 2]" 1
86 1 7 LEU QD 1 34 ILE QG 5.000 . 5.000 2.144 1.797 2.848 0.003 18 0 "[ . 1 . 2]" 1
87 1 7 LEU H 1 42 LEU QD 4.500 . 4.500 3.420 2.895 3.935 . 0 0 "[ . 1 . 2]" 1
88 1 7 LEU HA 1 8 LYS H 4.500 . 4.500 3.519 3.498 3.549 . 0 0 "[ . 1 . 2]" 1
89 1 7 LEU HG 1 8 LYS H 4.500 . 4.500 3.917 3.659 4.174 . 0 0 "[ . 1 . 2]" 1
90 1 7 LEU QD 1 8 LYS H 4.500 . 4.500 3.912 3.716 4.087 . 0 0 "[ . 1 . 2]" 1
91 1 7 LEU H 1 8 LYS H 3.400 . 3.400 2.632 2.381 2.760 . 0 0 "[ . 1 . 2]" 1
92 1 7 LEU HB2 1 8 LYS H 6.000 . 6.000 3.924 3.838 4.016 . 0 0 "[ . 1 . 2]" 1
93 1 7 LEU HB3 1 8 LYS H 6.000 . 6.000 2.694 2.547 2.814 . 0 0 "[ . 1 . 2]" 1
94 1 7 LEU HA 1 10 TYR QD 6.000 . 6.000 4.612 3.952 5.074 . 0 0 "[ . 1 . 2]" 1
95 1 7 LEU HA 1 10 TYR QB 3.400 . 3.400 2.777 2.353 3.128 . 0 0 "[ . 1 . 2]" 1
96 1 7 LEU H 1 10 TYR H 6.000 . 6.000 4.863 4.619 5.117 . 0 0 "[ . 1 . 2]" 1
97 1 7 LEU HA 1 11 ALA H 4.500 . 4.500 4.119 3.626 4.505 0.005 13 0 "[ . 1 . 2]" 1
98 1 7 LEU QD 1 11 ALA H 4.500 . 4.500 4.259 4.007 4.504 0.004 9 0 "[ . 1 . 2]" 1
99 1 7 LEU QD 1 11 ALA MB 5.000 . 5.000 3.489 3.015 3.957 . 0 0 "[ . 1 . 2]" 1
100 1 7 LEU MD1 1 30 ILE HA 4.500 . 4.500 3.670 3.152 4.138 . 0 0 "[ . 1 . 2]" 1
101 1 7 LEU MD2 1 30 ILE HA 4.500 . 4.500 3.106 2.585 3.580 . 0 0 "[ . 1 . 2]" 1
102 1 7 LEU QD 1 33 TRP HD1 6.000 . 6.000 4.636 4.437 4.972 . 0 0 "[ . 1 . 2]" 1
103 1 7 LEU QD 1 33 TRP HB2 3.400 . 3.400 2.217 1.876 2.526 . 0 0 "[ . 1 . 2]" 1
104 1 7 LEU QD 1 33 TRP HB3 3.400 . 3.400 2.103 1.908 2.483 . 0 0 "[ . 1 . 2]" 1
105 1 7 LEU QD 1 34 ILE H 6.000 . 6.000 3.277 2.843 3.784 . 0 0 "[ . 1 . 2]" 1
106 1 7 LEU QD 1 40 ILE MD 4.500 . 4.500 2.336 1.979 2.735 . 0 0 "[ . 1 . 2]" 1
107 1 7 LEU H 1 40 ILE MG 4.500 . 4.500 4.444 4.121 4.510 0.010 8 0 "[ . 1 . 2]" 1
108 1 7 LEU H 1 41 PHE HA 4.500 . 4.500 3.558 3.281 3.961 . 0 0 "[ . 1 . 2]" 1
109 1 7 LEU HA 1 42 LEU MD1 4.500 . 4.500 2.577 1.819 4.037 . 0 0 "[ . 1 . 2]" 1
110 1 7 LEU HA 1 42 LEU MD2 4.500 . 4.500 3.553 2.365 4.506 0.006 13 0 "[ . 1 . 2]" 1
111 1 7 LEU QB 1 42 LEU QD 6.000 . 6.000 3.016 2.403 3.761 . 0 0 "[ . 1 . 2]" 1
112 1 7 LEU HG 1 42 LEU QD 6.000 . 6.000 4.143 3.575 4.890 . 0 0 "[ . 1 . 2]" 1
113 1 7 LEU QD 1 42 LEU MD2 5.000 . 5.000 3.689 2.744 4.583 . 0 0 "[ . 1 . 2]" 1
114 1 7 LEU QD 1 42 LEU MD1 5.000 . 5.000 2.479 1.795 3.581 0.005 11 0 "[ . 1 . 2]" 1
115 1 8 LYS H 1 8 LYS HA 2.800 . 2.800 2.812 2.784 2.838 0.038 1 0 "[ . 1 . 2]" 1
116 1 8 LYS H 1 9 ASP H 3.400 . 3.400 2.704 2.580 2.870 . 0 0 "[ . 1 . 2]" 1
117 1 8 LYS HA 1 11 ALA H 4.500 . 4.500 3.715 3.484 3.907 . 0 0 "[ . 1 . 2]" 1
118 1 8 LYS QE 1 34 ILE QG 4.500 . 4.500 3.541 2.003 4.451 . 0 0 "[ . 1 . 2]" 1
119 1 8 LYS QB 1 34 ILE MD 5.000 . 5.000 3.940 2.776 4.602 . 0 0 "[ . 1 . 2]" 1
120 1 9 ASP HA 1 10 TYR H 4.500 . 4.500 3.542 3.485 3.570 . 0 0 "[ . 1 . 2]" 1
121 1 9 ASP HB3 1 10 TYR H 4.500 . 4.500 3.457 3.166 3.834 . 0 0 "[ . 1 . 2]" 1
122 1 9 ASP H 1 10 TYR QB 6.000 . 6.000 4.402 4.176 4.605 . 0 0 "[ . 1 . 2]" 1
123 1 9 ASP H 1 10 TYR H 6.000 . 6.000 2.691 2.469 2.950 . 0 0 "[ . 1 . 2]" 1
124 1 9 ASP H 1 11 ALA H 4.500 . 4.500 4.056 3.733 4.496 . 0 0 "[ . 1 . 2]" 1
125 1 9 ASP HA 1 12 MET H 5.000 . 5.000 3.506 3.113 3.768 . 0 0 "[ . 1 . 2]" 1
126 1 9 ASP HA 1 12 MET ME 6.000 . 6.000 4.207 2.864 5.913 . 0 0 "[ . 1 . 2]" 1
127 1 9 ASP HA 1 12 MET QB 3.400 . 3.400 3.026 2.504 3.379 . 0 0 "[ . 1 . 2]" 1
128 1 9 ASP HA 1 13 ARG H 6.000 . 6.000 3.863 3.432 4.096 . 0 0 "[ . 1 . 2]" 1
129 1 9 ASP HB2 1 14 PHE QD 6.000 . 6.000 6.010 6.000 6.023 0.023 9 0 "[ . 1 . 2]" 1
130 1 10 TYR H 1 10 TYR QD 4.500 . 4.500 4.135 4.036 4.195 . 0 0 "[ . 1 . 2]" 1
131 1 10 TYR H 1 10 TYR QB 3.400 . 3.400 2.204 2.137 2.249 . 0 0 "[ . 1 . 2]" 1
132 1 10 TYR HA 1 10 TYR QD 3.400 . 3.400 3.099 2.962 3.163 . 0 0 "[ . 1 . 2]" 1
133 1 10 TYR QB 1 10 TYR QD 2.800 . 2.800 2.139 2.134 2.148 . 0 0 "[ . 1 . 2]" 1
134 1 10 TYR H 1 11 ALA MB 5.000 . 5.000 4.369 4.274 4.456 . 0 0 "[ . 1 . 2]" 1
135 1 10 TYR QD 1 11 ALA H 4.500 . 4.500 3.822 3.595 4.115 . 0 0 "[ . 1 . 2]" 1
136 1 10 TYR HA 1 11 ALA H 4.500 . 4.500 3.511 3.425 3.562 . 0 0 "[ . 1 . 2]" 1
137 1 10 TYR QB 1 11 ALA H 3.400 . 3.400 2.675 2.321 3.071 . 0 0 "[ . 1 . 2]" 1
138 1 10 TYR QD 1 11 ALA HA 3.400 . 3.400 3.246 2.955 3.409 0.009 20 0 "[ . 1 . 2]" 1
139 1 10 TYR QB 1 11 ALA HA 6.000 . 6.000 4.020 3.814 4.177 . 0 0 "[ . 1 . 2]" 1
140 1 10 TYR H 1 12 MET H 4.500 . 4.500 4.355 3.926 4.513 0.013 7 0 "[ . 1 . 2]" 1
141 1 10 TYR HA 1 13 ARG QG 6.000 . 6.000 4.510 3.970 5.208 . 0 0 "[ . 1 . 2]" 1
142 1 10 TYR HA 1 13 ARG QB 6.000 . 6.000 2.684 2.372 3.127 . 0 0 "[ . 1 . 2]" 1
143 1 10 TYR QD 1 14 PHE HB3 4.500 . 4.500 4.098 3.809 4.504 0.004 2 0 "[ . 1 . 2]" 1
144 1 10 TYR HA 1 14 PHE QE 4.500 . 4.500 3.400 2.783 4.389 . 0 0 "[ . 1 . 2]" 1
145 1 10 TYR HA 1 14 PHE QD 3.400 . 3.400 2.031 1.892 2.968 . 0 0 "[ . 1 . 2]" 1
146 1 10 TYR QD 1 14 PHE QD 4.500 . 4.500 3.133 2.802 4.058 . 0 0 "[ . 1 . 2]" 1
147 1 10 TYR QE 1 19 THR H 6.000 . 6.000 3.289 2.750 4.100 . 0 0 "[ . 1 . 2]" 1
148 1 10 TYR QE 1 19 THR HA 2.800 . 2.800 2.336 1.979 2.803 0.003 11 0 "[ . 1 . 2]" 1
149 1 10 TYR QE 1 19 THR MG 3.400 . 3.400 3.068 2.434 3.404 0.004 15 0 "[ . 1 . 2]" 1
150 1 10 TYR QB 1 19 THR MG 6.000 . 6.000 2.856 2.551 3.262 . 0 0 "[ . 1 . 2]" 1
151 1 10 TYR H 1 42 LEU QD 4.500 . 4.500 3.599 3.226 4.202 . 0 0 "[ . 1 . 2]" 1
152 1 10 TYR QD 1 42 LEU QD 3.400 . 3.400 2.230 1.965 2.459 . 0 0 "[ . 1 . 2]" 1
153 1 10 TYR QE 1 42 LEU HG 4.500 . 4.500 4.149 3.486 4.528 0.028 11 0 "[ . 1 . 2]" 1
154 1 10 TYR QE 1 42 LEU QD 4.500 . 4.500 2.999 2.191 3.770 . 0 0 "[ . 1 . 2]" 1
155 1 10 TYR QB 1 42 LEU QD 3.400 . 3.400 2.071 1.803 2.362 . 0 0 "[ . 1 . 2]" 1
156 1 10 TYR QE 1 44 ILE HB 6.000 . 6.000 5.024 4.505 5.866 . 0 0 "[ . 1 . 2]" 1
157 1 10 TYR QE 1 44 ILE QG 3.400 . 3.400 2.351 1.975 3.007 . 0 0 "[ . 1 . 2]" 1
158 1 10 TYR QD 1 50 VAL QG 4.500 . 4.500 3.550 2.997 3.933 . 0 0 "[ . 1 . 2]" 1
159 1 10 TYR QE 1 50 VAL MG1 3.400 . 3.400 2.615 1.921 3.402 0.002 14 0 "[ . 1 . 2]" 1
160 1 10 TYR QE 1 50 VAL MG2 3.400 . 3.400 2.978 1.985 3.420 0.020 15 0 "[ . 1 . 2]" 1
161 1 11 ALA H 1 11 ALA MB 2.800 . 2.800 2.179 2.102 2.241 . 0 0 "[ . 1 . 2]" 1
162 1 11 ALA H 1 12 MET H 3.400 . 3.400 2.622 2.404 2.909 . 0 0 "[ . 1 . 2]" 1
163 1 11 ALA H 1 12 MET QB 5.000 . 5.000 4.345 4.127 4.582 . 0 0 "[ . 1 . 2]" 1
164 1 11 ALA MB 1 12 MET H 2.800 . 2.800 2.528 2.332 2.805 0.005 20 0 "[ . 1 . 2]" 1
165 1 11 ALA H 1 13 ARG H 4.500 . 4.500 3.749 3.469 3.971 . 0 0 "[ . 1 . 2]" 1
166 1 11 ALA HA 1 14 PHE QD 6.000 . 6.000 5.382 4.878 6.032 0.032 7 0 "[ . 1 . 2]" 1
167 1 11 ALA MB 1 15 GLY H 5.000 . 5.000 4.492 4.118 5.000 0.000 14 0 "[ . 1 . 2]" 1
168 1 11 ALA MB 1 16 GLN H 6.000 . 6.000 3.847 2.956 4.784 . 0 0 "[ . 1 . 2]" 1
169 1 11 ALA H 1 19 THR MG 4.500 . 4.500 4.280 3.823 4.505 0.005 17 0 "[ . 1 . 2]" 1
170 1 11 ALA H 1 34 ILE MD 4.500 . 4.500 4.265 3.788 4.504 0.004 19 0 "[ . 1 . 2]" 1
171 1 12 MET H 1 12 MET HA 2.800 . 2.800 2.854 2.817 2.887 0.087 18 0 "[ . 1 . 2]" 1
172 1 12 MET H 1 12 MET HG3 4.500 . 4.500 3.619 3.424 3.930 . 0 0 "[ . 1 . 2]" 1
173 1 12 MET H 1 12 MET HG2 4.500 . 4.500 4.266 3.741 4.510 0.010 8 0 "[ . 1 . 2]" 1
174 1 12 MET H 1 12 MET HB2 3.400 . 3.400 2.101 2.068 2.163 . 0 0 "[ . 1 . 2]" 1
175 1 12 MET H 1 12 MET HB3 3.400 . 3.400 3.310 3.262 3.354 . 0 0 "[ . 1 . 2]" 1
176 1 12 MET H 1 12 MET ME 4.500 . 4.500 4.023 3.025 4.503 0.003 18 0 "[ . 1 . 2]" 1
177 1 12 MET HA 1 12 MET HG3 3.400 . 3.400 2.641 2.040 3.374 . 0 0 "[ . 1 . 2]" 1
178 1 12 MET HA 1 12 MET HG2 3.400 . 3.400 2.457 2.028 3.313 . 0 0 "[ . 1 . 2]" 1
179 1 12 MET HA 1 12 MET QB 2.800 . 2.800 2.532 2.524 2.535 . 0 0 "[ . 1 . 2]" 1
180 1 12 MET HA 1 12 MET ME 4.500 . 4.500 3.912 2.568 4.475 . 0 0 "[ . 1 . 2]" 1
181 1 12 MET H 1 13 ARG QB 6.000 . 6.000 4.213 4.045 4.394 . 0 0 "[ . 1 . 2]" 1
182 1 12 MET HA 1 13 ARG H 3.400 . 3.400 3.444 3.437 3.466 0.066 20 0 "[ . 1 . 2]" 1
183 1 12 MET HG3 1 13 ARG H 6.000 . 6.000 5.137 4.991 5.390 . 0 0 "[ . 1 . 2]" 1
184 1 12 MET HG2 1 13 ARG H 6.000 . 6.000 5.123 4.987 5.381 . 0 0 "[ . 1 . 2]" 1
185 1 12 MET HB2 1 13 ARG H 3.400 . 3.400 3.352 3.248 3.411 0.011 2 0 "[ . 1 . 2]" 1
186 1 12 MET HB3 1 13 ARG H 3.400 . 3.400 3.393 3.216 3.417 0.017 8 0 "[ . 1 . 2]" 1
187 1 12 MET H 1 13 ARG H 6.000 . 6.000 2.434 2.260 2.607 . 0 0 "[ . 1 . 2]" 1
188 1 13 ARG H 1 13 ARG QB 3.400 . 3.400 2.294 2.196 2.325 . 0 0 "[ . 1 . 2]" 1
189 1 13 ARG H 1 13 ARG QG 4.500 . 4.500 3.995 3.870 4.094 . 0 0 "[ . 1 . 2]" 1
190 1 13 ARG HE 1 13 ARG QG 3.400 . 3.400 2.540 2.088 3.226 . 0 0 "[ . 1 . 2]" 1
191 1 13 ARG H 1 14 PHE H 2.800 . 2.800 2.694 2.555 2.799 . 0 0 "[ . 1 . 2]" 1
192 1 13 ARG HB2 1 14 PHE H 5.000 . 5.000 3.389 3.176 3.535 . 0 0 "[ . 1 . 2]" 1
193 1 13 ARG HG3 1 14 PHE H 6.000 . 6.000 4.255 3.361 4.853 . 0 0 "[ . 1 . 2]" 1
194 1 13 ARG HB3 1 14 PHE H 5.000 . 5.000 2.008 1.925 2.192 . 0 0 "[ . 1 . 2]" 1
195 1 13 ARG HG2 1 14 PHE H 6.000 . 6.000 3.823 3.221 4.737 . 0 0 "[ . 1 . 2]" 1
196 1 13 ARG H 1 14 PHE QD 6.000 . 6.000 4.301 4.125 4.506 . 0 0 "[ . 1 . 2]" 1
197 1 13 ARG HA 1 14 PHE QE 6.000 . 6.000 6.022 5.968 6.033 0.033 2 0 "[ . 1 . 2]" 1
198 1 13 ARG QD 1 14 PHE HZ 6.000 . 6.000 4.355 2.844 6.001 0.001 12 0 "[ . 1 . 2]" 1
199 1 13 ARG QG 1 14 PHE HZ 6.000 . 6.000 4.434 3.629 6.002 0.002 7 0 "[ . 1 . 2]" 1
200 1 13 ARG QG 1 14 PHE QD 4.500 . 4.500 3.761 3.109 4.502 0.002 16 0 "[ . 1 . 2]" 1
201 1 13 ARG H 1 15 GLY H 6.000 . 6.000 3.502 3.261 3.654 . 0 0 "[ . 1 . 2]" 1
202 1 13 ARG HA 1 15 GLY H 5.000 . 5.000 4.556 3.916 5.009 0.009 8 0 "[ . 1 . 2]" 1
203 1 13 ARG QB 1 15 GLY H 5.000 . 5.000 4.147 4.010 4.340 . 0 0 "[ . 1 . 2]" 1
204 1 14 PHE H 1 14 PHE QE 6.000 . 6.000 4.278 4.082 4.657 . 0 0 "[ . 1 . 2]" 1
205 1 14 PHE H 1 14 PHE QD 3.400 . 3.400 2.352 2.218 2.621 . 0 0 "[ . 1 . 2]" 1
206 1 14 PHE H 1 14 PHE HB3 3.400 . 3.400 3.543 3.503 3.552 0.152 12 0 "[ . 1 . 2]" 1
207 1 14 PHE HA 1 14 PHE QD 2.800 . 2.800 2.824 2.815 2.842 0.042 2 0 "[ . 1 . 2]" 1
208 1 14 PHE H 1 15 GLY H 2.800 . 2.800 2.558 2.419 2.810 0.010 19 0 "[ . 1 . 2]" 1
209 1 14 PHE QD 1 15 GLY H 6.000 . 6.000 4.270 3.808 4.905 . 0 0 "[ . 1 . 2]" 1
210 1 14 PHE HB3 1 15 GLY H 4.500 . 4.500 3.953 3.440 4.397 . 0 0 "[ . 1 . 2]" 1
211 1 14 PHE QD 1 18 LYS HE2 4.500 . 4.500 3.260 2.159 4.489 . 0 0 "[ . 1 . 2]" 1
212 1 14 PHE QD 1 18 LYS HE3 4.500 . 4.500 3.835 2.356 4.500 . 0 0 "[ . 1 . 2]" 1
213 1 14 PHE QD 1 18 LYS QD 3.400 . 3.400 3.003 2.238 3.403 0.003 4 0 "[ . 1 . 2]" 1
214 1 14 PHE QB 1 18 LYS QD 4.500 . 4.500 2.228 1.832 2.826 . 0 0 "[ . 1 . 2]" 1
215 1 14 PHE HZ 1 44 ILE MD 3.400 . 3.400 3.129 2.731 3.406 0.006 12 0 "[ . 1 . 2]" 1
216 1 14 PHE QE 1 44 ILE MD 3.400 . 3.400 3.047 2.486 3.324 . 0 0 "[ . 1 . 2]" 1
217 1 15 GLY H 1 16 GLN H 4.500 . 4.500 4.184 3.892 4.512 0.012 17 0 "[ . 1 . 2]" 1
218 1 15 GLY HA2 1 16 GLN H 3.400 . 3.400 2.272 2.160 2.465 . 0 0 "[ . 1 . 2]" 1
219 1 15 GLY HA3 1 16 GLN H 3.400 . 3.400 2.929 2.653 3.132 . 0 0 "[ . 1 . 2]" 1
220 1 16 GLN H 1 16 GLN QG 3.400 . 3.400 2.732 1.981 3.322 . 0 0 "[ . 1 . 2]" 1
221 1 16 GLN H 1 16 GLN QB 3.400 . 3.400 2.332 2.045 2.575 . 0 0 "[ . 1 . 2]" 1
222 1 16 GLN H 1 17 THR H 3.400 . 3.400 2.575 2.266 2.758 . 0 0 "[ . 1 . 2]" 1
223 1 16 GLN QG 1 17 THR H 6.000 . 6.000 3.927 1.988 4.572 . 0 0 "[ . 1 . 2]" 1
224 1 16 GLN HA 1 20 ALA H 4.500 . 4.500 4.182 3.041 4.504 0.004 20 0 "[ . 1 . 2]" 1
225 1 16 GLN HA 1 30 ILE MD 6.000 . 6.000 5.063 4.570 5.711 . 0 0 "[ . 1 . 2]" 1
226 1 16 GLN QE 1 34 ILE MD 5.000 . 5.000 3.886 2.586 4.895 . 0 0 "[ . 1 . 2]" 1
227 1 17 THR H 1 17 THR MG 4.500 . 4.500 3.748 3.740 3.759 . 0 0 "[ . 1 . 2]" 1
228 1 17 THR H 1 18 LYS H 3.400 . 3.400 2.754 2.503 2.999 . 0 0 "[ . 1 . 2]" 1
229 1 17 THR HB 1 18 LYS H 2.800 . 2.800 2.336 2.035 2.529 . 0 0 "[ . 1 . 2]" 1
230 1 17 THR HA 1 18 LYS H 4.500 . 4.500 3.561 3.547 3.572 . 0 0 "[ . 1 . 2]" 1
231 1 17 THR MG 1 18 LYS H 3.400 . 3.400 3.306 3.052 3.405 0.005 19 0 "[ . 1 . 2]" 1
232 1 17 THR H 1 18 LYS QB 6.000 . 6.000 4.460 4.183 4.685 . 0 0 "[ . 1 . 2]" 1
233 1 17 THR MG 1 20 ALA H 6.000 . 6.000 4.888 4.496 5.461 . 0 0 "[ . 1 . 2]" 1
234 1 17 THR HA 1 20 ALA H 6.000 . 6.000 3.701 3.439 4.139 . 0 0 "[ . 1 . 2]" 1
235 1 17 THR HA 1 20 ALA MB 5.000 . 5.000 3.286 2.730 3.837 . 0 0 "[ . 1 . 2]" 1
236 1 17 THR HA 1 27 GLN QG 5.000 . 5.000 2.744 1.974 4.151 . 0 0 "[ . 1 . 2]" 1
237 1 17 THR MG 1 27 GLN QG 6.000 . 6.000 3.861 3.215 4.739 . 0 0 "[ . 1 . 2]" 1
238 1 18 LYS H 1 18 LYS HD3 6.000 . 6.000 5.265 4.470 5.964 . 0 0 "[ . 1 . 2]" 1
239 1 18 LYS H 1 18 LYS QG 4.500 . 4.500 3.840 3.665 3.949 . 0 0 "[ . 1 . 2]" 1
240 1 18 LYS H 1 18 LYS HD2 6.000 . 6.000 4.889 4.575 5.464 . 0 0 "[ . 1 . 2]" 1
241 1 18 LYS H 1 19 THR H 5.000 . 5.000 2.662 2.496 2.827 . 0 0 "[ . 1 . 2]" 1
242 1 18 LYS QB 1 19 THR H 4.500 . 4.500 2.763 2.490 3.254 . 0 0 "[ . 1 . 2]" 1
243 1 18 LYS H 1 20 ALA H 4.500 . 4.500 4.437 4.168 4.506 0.006 14 0 "[ . 1 . 2]" 1
244 1 19 THR H 1 20 ALA H 3.400 . 3.400 2.703 2.318 2.827 . 0 0 "[ . 1 . 2]" 1
245 1 19 THR HB 1 20 ALA H 2.800 . 2.800 2.477 2.238 2.807 0.007 16 0 "[ . 1 . 2]" 1
246 1 19 THR MG 1 20 ALA H 4.500 . 4.500 3.739 3.192 4.027 . 0 0 "[ . 1 . 2]" 1
247 1 19 THR HA 1 20 ALA H 6.000 . 6.000 3.547 3.502 3.568 . 0 0 "[ . 1 . 2]" 1
248 1 19 THR MG 1 20 ALA HA 4.500 . 4.500 4.071 3.418 4.411 . 0 0 "[ . 1 . 2]" 1
249 1 19 THR HA 1 22 ASP H 4.500 . 4.500 3.676 3.324 4.280 . 0 0 "[ . 1 . 2]" 1
250 1 19 THR HA 1 22 ASP HB3 6.000 . 6.000 4.335 3.749 5.050 . 0 0 "[ . 1 . 2]" 1
251 1 19 THR HB 1 30 ILE MD 4.500 . 4.500 3.571 2.902 4.496 . 0 0 "[ . 1 . 2]" 1
252 1 19 THR MG 1 30 ILE MG 5.000 . 5.000 3.079 2.354 3.715 . 0 0 "[ . 1 . 2]" 1
253 1 19 THR MG 1 42 LEU MD2 5.000 . 5.000 3.570 1.799 4.990 0.001 11 0 "[ . 1 . 2]" 1
254 1 19 THR MG 1 42 LEU MD1 5.000 . 5.000 2.695 1.880 3.542 . 0 0 "[ . 1 . 2]" 1
255 1 20 ALA H 1 21 LYS QB 6.000 . 6.000 4.287 3.945 5.129 . 0 0 "[ . 1 . 2]" 1
256 1 20 ALA HA 1 21 LYS H 4.500 . 4.500 3.477 3.408 3.521 . 0 0 "[ . 1 . 2]" 1
257 1 20 ALA H 1 21 LYS H 5.000 . 5.000 2.524 2.284 2.743 . 0 0 "[ . 1 . 2]" 1
258 1 20 ALA H 1 22 ASP H 5.000 . 5.000 4.195 3.817 4.518 . 0 0 "[ . 1 . 2]" 1
259 1 20 ALA HA 1 23 LEU QB 3.400 . 3.400 2.941 2.488 3.405 0.005 16 0 "[ . 1 . 2]" 1
260 1 20 ALA HA 1 23 LEU H 4.500 . 4.500 3.632 3.161 4.067 . 0 0 "[ . 1 . 2]" 1
261 1 20 ALA H 1 23 LEU H 5.000 . 5.000 4.770 4.609 4.980 . 0 0 "[ . 1 . 2]" 1
262 1 20 ALA MB 1 25 VAL QG 5.000 . 5.000 2.422 1.904 3.276 . 0 0 "[ . 1 . 2]" 1
263 1 20 ALA HA 1 25 VAL QG 2.800 . 2.800 2.107 1.921 2.714 . 0 0 "[ . 1 . 2]" 1
264 1 20 ALA HA 1 25 VAL H 5.000 . 5.000 3.103 2.689 4.158 . 0 0 "[ . 1 . 2]" 1
265 1 20 ALA MB 1 26 GLN HA 5.000 . 5.000 3.052 2.336 3.677 . 0 0 "[ . 1 . 2]" 1
266 1 20 ALA MB 1 27 GLN QG 3.400 . 3.400 2.387 1.923 2.909 . 0 0 "[ . 1 . 2]" 1
267 1 20 ALA MB 1 27 GLN H 3.400 . 3.400 3.185 2.828 3.403 0.003 20 0 "[ . 1 . 2]" 1
268 1 20 ALA H 1 30 ILE MG 6.000 . 6.000 4.657 4.082 5.598 . 0 0 "[ . 1 . 2]" 1
269 1 20 ALA H 1 30 ILE MD 4.500 . 4.500 3.953 3.456 4.499 . 0 0 "[ . 1 . 2]" 1
270 1 20 ALA HA 1 30 ILE MD 2.800 . 2.800 2.769 2.541 2.807 0.007 1 0 "[ . 1 . 2]" 1
271 1 20 ALA MB 1 30 ILE MG 5.000 . 5.000 4.210 3.624 4.907 . 0 0 "[ . 1 . 2]" 1
272 1 20 ALA MB 1 30 ILE MD 5.000 . 5.000 2.805 2.108 3.367 . 0 0 "[ . 1 . 2]" 1
273 1 20 ALA MB 1 30 ILE H 6.000 . 6.000 4.330 3.989 4.669 . 0 0 "[ . 1 . 2]" 1
274 1 20 ALA HA 1 30 ILE QG 4.500 . 4.500 3.519 2.781 4.155 . 0 0 "[ . 1 . 2]" 1
275 1 21 LYS H 1 21 LYS HB3 3.400 . 3.400 3.028 2.573 3.403 0.003 1 0 "[ . 1 . 2]" 1
276 1 21 LYS H 1 21 LYS HB2 3.400 . 3.400 2.295 2.091 3.437 0.037 16 0 "[ . 1 . 2]" 1
277 1 21 LYS H 1 22 ASP H 5.000 . 5.000 2.491 2.253 2.663 . 0 0 "[ . 1 . 2]" 1
278 1 21 LYS H 1 24 GLY H 5.000 . 5.000 4.479 4.155 4.896 . 0 0 "[ . 1 . 2]" 1
279 1 22 ASP H 1 22 ASP HB2 2.800 . 2.800 2.116 2.095 2.170 . 0 0 "[ . 1 . 2]" 1
280 1 22 ASP H 1 22 ASP HB3 3.400 . 3.400 3.413 3.403 3.435 0.035 15 0 "[ . 1 . 2]" 1
281 1 22 ASP HA 1 22 ASP HB3 2.800 . 2.800 2.737 2.709 2.743 . 0 0 "[ . 1 . 2]" 1
282 1 22 ASP HA 1 23 LEU H 4.500 . 4.500 3.508 3.477 3.540 . 0 0 "[ . 1 . 2]" 1
283 1 22 ASP HB2 1 23 LEU H 3.400 . 3.400 3.056 2.914 3.176 . 0 0 "[ . 1 . 2]" 1
284 1 22 ASP HB3 1 23 LEU H 4.500 . 4.500 3.307 3.124 3.442 . 0 0 "[ . 1 . 2]" 1
285 1 22 ASP H 1 23 LEU H 5.000 . 5.000 2.523 2.287 2.737 . 0 0 "[ . 1 . 2]" 1
286 1 22 ASP QB 1 23 LEU QD 6.000 . 6.000 3.364 2.630 4.184 . 0 0 "[ . 1 . 2]" 1
287 1 22 ASP HB3 1 23 LEU QD 5.000 . 5.000 3.725 2.821 4.635 . 0 0 "[ . 1 . 2]" 1
288 1 22 ASP HB2 1 23 LEU QD 5.000 . 5.000 3.838 3.079 4.848 . 0 0 "[ . 1 . 2]" 1
289 1 22 ASP HA 1 24 GLY H 6.000 . 6.000 4.635 4.180 5.519 . 0 0 "[ . 1 . 2]" 1
290 1 22 ASP H 1 24 GLY H 5.000 . 5.000 4.041 3.759 4.749 . 0 0 "[ . 1 . 2]" 1
291 1 22 ASP H 1 50 VAL QG 4.500 . 4.500 4.464 4.029 4.533 0.033 16 0 "[ . 1 . 2]" 1
292 1 22 ASP HB2 1 50 VAL MG1 6.000 . 6.000 4.283 2.486 4.964 . 0 0 "[ . 1 . 2]" 1
293 1 22 ASP HB2 1 50 VAL MG2 6.000 . 6.000 3.139 2.698 5.067 . 0 0 "[ . 1 . 2]" 1
294 1 22 ASP HB3 1 50 VAL MG2 6.000 . 6.000 2.167 1.849 4.403 . 0 0 "[ . 1 . 2]" 1
295 1 22 ASP HB3 1 50 VAL MG1 6.000 . 6.000 3.554 1.807 4.300 . 0 0 "[ . 1 . 2]" 1
296 1 22 ASP HB3 1 50 VAL HB 5.000 . 5.000 2.524 1.980 4.035 . 0 0 "[ . 1 . 2]" 1
297 1 22 ASP HB2 1 50 VAL HB 5.000 . 5.000 3.748 3.337 5.015 0.015 15 0 "[ . 1 . 2]" 1
298 1 23 LEU H 1 23 LEU MD2 4.500 . 4.500 4.403 4.254 4.491 . 0 0 "[ . 1 . 2]" 1
299 1 23 LEU H 1 23 LEU MD1 4.500 . 4.500 3.001 2.192 3.820 . 0 0 "[ . 1 . 2]" 1
300 1 23 LEU HA 1 23 LEU MD1 3.400 . 3.400 3.317 3.173 3.434 0.034 11 0 "[ . 1 . 2]" 1
301 1 23 LEU HA 1 23 LEU MD2 3.400 . 3.400 3.260 3.019 3.419 0.019 2 0 "[ . 1 . 2]" 1
302 1 23 LEU HG 1 50 VAL QG 5.000 . 5.000 3.549 2.816 3.861 . 0 0 "[ . 1 . 2]" 1
303 1 23 LEU HG 1 50 VAL HA 5.000 . 5.000 4.969 4.663 5.047 0.047 11 0 "[ . 1 . 2]" 1
304 1 23 LEU MD2 1 24 GLY H 6.000 . 6.000 4.647 3.698 5.039 . 0 0 "[ . 1 . 2]" 1
305 1 23 LEU MD1 1 24 GLY H 6.000 . 6.000 4.466 4.035 4.971 . 0 0 "[ . 1 . 2]" 1
306 1 23 LEU HA 1 24 GLY H 5.000 . 5.000 3.520 3.469 3.572 . 0 0 "[ . 1 . 2]" 1
307 1 23 LEU H 1 24 GLY H 5.000 . 5.000 2.440 2.130 2.806 . 0 0 "[ . 1 . 2]" 1
308 1 23 LEU H 1 25 VAL QG 4.500 . 4.500 4.000 3.771 4.504 0.004 6 0 "[ . 1 . 2]" 1
309 1 23 LEU QB 1 25 VAL QG 5.000 . 5.000 2.175 1.900 2.606 . 0 0 "[ . 1 . 2]" 1
310 1 23 LEU HA 1 25 VAL QG 5.000 . 5.000 4.349 4.084 4.881 . 0 0 "[ . 1 . 2]" 1
311 1 23 LEU QB 1 33 TRP HH2 4.500 . 4.500 4.225 3.345 4.510 0.010 11 0 "[ . 1 . 2]" 1
312 1 23 LEU QD 1 33 TRP HZ3 4.500 . 4.500 2.830 2.170 3.593 . 0 0 "[ . 1 . 2]" 1
313 1 23 LEU QD 1 33 TRP HH2 6.000 . 6.000 3.085 2.257 3.406 . 0 0 "[ . 1 . 2]" 1
314 1 23 LEU QD 1 33 TRP HE3 6.000 . 6.000 4.589 3.903 5.393 . 0 0 "[ . 1 . 2]" 1
315 1 23 LEU QD 1 42 LEU HA 4.500 . 4.500 4.000 3.544 4.301 . 0 0 "[ . 1 . 2]" 1
316 1 23 LEU QD 1 42 LEU QD 4.500 . 4.500 2.563 1.794 3.444 0.006 4 0 "[ . 1 . 2]" 1
317 1 23 LEU QD 1 51 TYR HA 6.000 . 6.000 2.689 1.945 3.385 . 0 0 "[ . 1 . 2]" 1
318 1 23 LEU QD 1 52 ALA H 4.500 . 4.500 2.114 1.787 3.484 0.013 5 0 "[ . 1 . 2]" 1
319 1 24 GLY H 1 25 VAL MG2 4.500 . 4.500 3.322 2.825 3.586 . 0 0 "[ . 1 . 2]" 1
320 1 24 GLY H 1 25 VAL MG1 4.500 . 4.500 4.259 3.893 4.435 . 0 0 "[ . 1 . 2]" 1
321 1 25 VAL H 1 25 VAL MG2 3.400 . 3.400 2.086 1.943 2.417 . 0 0 "[ . 1 . 2]" 1
322 1 25 VAL H 1 25 VAL MG1 3.400 . 3.400 3.000 2.525 3.254 . 0 0 "[ . 1 . 2]" 1
323 1 25 VAL QG 1 26 GLN QB 6.000 . 6.000 4.387 4.164 4.592 . 0 0 "[ . 1 . 2]" 1
324 1 25 VAL HA 1 26 GLN H 3.400 . 3.400 2.600 2.574 2.618 . 0 0 "[ . 1 . 2]" 1
325 1 25 VAL HB 1 26 GLN H 2.800 . 2.800 1.975 1.955 2.018 . 0 0 "[ . 1 . 2]" 1
326 1 25 VAL MG2 1 26 GLN H 3.400 . 3.400 3.253 3.166 3.308 . 0 0 "[ . 1 . 2]" 1
327 1 25 VAL MG1 1 26 GLN H 3.400 . 3.400 3.392 3.348 3.404 0.004 4 0 "[ . 1 . 2]" 1
328 1 25 VAL HA 1 29 ALA MB 5.000 . 5.000 4.881 4.454 5.006 0.006 16 0 "[ . 1 . 2]" 1
329 1 25 VAL QG 1 30 ILE H 4.500 . 4.500 4.011 3.523 4.358 . 0 0 "[ . 1 . 2]" 1
330 1 25 VAL QG 1 30 ILE HA 6.000 . 6.000 4.622 4.062 5.063 . 0 0 "[ . 1 . 2]" 1
331 1 25 VAL QG 1 33 TRP HE1 6.000 . 6.000 5.349 4.740 5.736 . 0 0 "[ . 1 . 2]" 1
332 1 25 VAL QG 1 33 TRP HZ2 6.000 . 6.000 3.387 2.830 3.816 . 0 0 "[ . 1 . 2]" 1
333 1 25 VAL HB 1 33 TRP HH2 6.000 . 6.000 4.125 3.447 4.694 . 0 0 "[ . 1 . 2]" 1
334 1 25 VAL QG 1 33 TRP HH2 3.400 . 3.400 2.334 1.970 2.647 . 0 0 "[ . 1 . 2]" 1
335 1 26 GLN H 1 26 GLN QG 3.400 . 3.400 2.571 1.925 3.220 . 0 0 "[ . 1 . 2]" 1
336 1 26 GLN HA 1 26 GLN QG 3.400 . 3.400 2.711 2.074 3.409 0.009 18 0 "[ . 1 . 2]" 1
337 1 26 GLN H 1 27 GLN H 4.500 . 4.500 4.532 4.507 4.549 0.049 15 0 "[ . 1 . 2]" 1
338 1 26 GLN HA 1 27 GLN H 2.800 . 2.800 2.290 2.162 2.591 . 0 0 "[ . 1 . 2]" 1
339 1 26 GLN QG 1 27 GLN H 4.500 . 4.500 4.023 3.258 4.507 0.007 15 0 "[ . 1 . 2]" 1
340 1 26 GLN QB 1 27 GLN H 4.500 . 4.500 2.696 2.032 3.121 . 0 0 "[ . 1 . 2]" 1
341 1 26 GLN QG 1 28 SER H 4.500 . 4.500 4.019 2.209 4.512 0.012 2 0 "[ . 1 . 2]" 1
342 1 26 GLN H 1 29 ALA MB 3.400 . 3.400 3.227 2.879 3.405 0.005 20 0 "[ . 1 . 2]" 1
343 1 26 GLN HA 1 29 ALA H 6.000 . 6.000 4.835 4.588 5.158 . 0 0 "[ . 1 . 2]" 1
344 1 26 GLN QG 1 29 ALA H 6.000 . 6.000 4.261 1.979 5.360 . 0 0 "[ . 1 . 2]" 1
345 1 26 GLN QB 1 29 ALA H 4.500 . 4.500 3.203 2.650 4.053 . 0 0 "[ . 1 . 2]" 1
346 1 26 GLN QB 1 29 ALA MB 4.500 . 4.500 3.630 2.850 4.406 . 0 0 "[ . 1 . 2]" 1
347 1 26 GLN QG 1 29 ALA MB 5.000 . 5.000 4.105 2.073 4.997 . 0 0 "[ . 1 . 2]" 1
348 1 27 GLN H 1 27 GLN QG 3.400 . 3.400 2.320 1.956 3.028 . 0 0 "[ . 1 . 2]" 1
349 1 27 GLN H 1 27 GLN QB 2.800 . 2.800 2.477 2.164 2.666 . 0 0 "[ . 1 . 2]" 1
350 1 27 GLN H 1 28 SER H 3.400 . 3.400 2.661 2.303 2.737 . 0 0 "[ . 1 . 2]" 1
351 1 27 GLN HA 1 28 SER H 3.400 . 3.400 3.434 3.417 3.445 0.045 11 0 "[ . 1 . 2]" 1
352 1 27 GLN HB2 1 28 SER H 3.400 . 3.400 3.087 3.003 3.276 . 0 0 "[ . 1 . 2]" 1
353 1 27 GLN QB 1 28 SER HA 4.500 . 4.500 3.952 3.917 3.989 . 0 0 "[ . 1 . 2]" 1
354 1 27 GLN QG 1 28 SER H 6.000 . 6.000 4.255 3.913 4.585 . 0 0 "[ . 1 . 2]" 1
355 1 27 GLN HB3 1 28 SER H 6.000 . 6.000 3.989 3.730 4.166 . 0 0 "[ . 1 . 2]" 1
356 1 27 GLN HA 1 30 ILE H 4.500 . 4.500 3.271 3.008 3.512 . 0 0 "[ . 1 . 2]" 1
357 1 27 GLN HA 1 30 ILE HB 3.400 . 3.400 2.932 2.613 3.294 . 0 0 "[ . 1 . 2]" 1
358 1 27 GLN HA 1 30 ILE MD 4.500 . 4.500 3.363 2.107 4.240 . 0 0 "[ . 1 . 2]" 1
359 1 27 GLN HA 1 30 ILE MG 6.000 . 6.000 4.227 3.924 4.579 . 0 0 "[ . 1 . 2]" 1
360 1 28 SER H 1 28 SER HA 2.800 . 2.800 2.812 2.797 2.827 0.027 17 0 "[ . 1 . 2]" 1
361 1 28 SER H 1 29 ALA H 5.000 . 5.000 2.659 2.563 2.763 . 0 0 "[ . 1 . 2]" 1
362 1 28 SER HA 1 29 ALA H 4.500 . 4.500 3.515 3.400 3.560 . 0 0 "[ . 1 . 2]" 1
363 1 28 SER H 1 29 ALA MB 6.000 . 6.000 4.295 4.177 4.394 . 0 0 "[ . 1 . 2]" 1
364 1 28 SER H 1 30 ILE H 6.000 . 6.000 4.162 3.959 4.305 . 0 0 "[ . 1 . 2]" 1
365 1 28 SER HA 1 31 ASN QD 6.000 . 6.000 5.122 3.981 5.991 . 0 0 "[ . 1 . 2]" 1
366 1 28 SER HA 1 31 ASN QB 3.400 . 3.400 2.999 2.568 3.302 . 0 0 "[ . 1 . 2]" 1
367 1 28 SER H 1 31 ASN H 6.000 . 6.000 4.930 4.707 5.095 . 0 0 "[ . 1 . 2]" 1
368 1 28 SER HA 1 32 LYS QB 6.000 . 6.000 5.513 4.709 5.950 . 0 0 "[ . 1 . 2]" 1
369 1 29 ALA H 1 29 ALA MB 2.800 . 2.800 2.154 2.080 2.254 . 0 0 "[ . 1 . 2]" 1
370 1 29 ALA H 1 30 ILE H 3.400 . 3.400 2.568 2.171 2.835 . 0 0 "[ . 1 . 2]" 1
371 1 29 ALA HA 1 32 LYS QB 3.400 . 3.400 2.723 2.302 3.156 . 0 0 "[ . 1 . 2]" 1
372 1 29 ALA MB 1 30 ILE H 3.400 . 3.400 2.640 2.522 2.745 . 0 0 "[ . 1 . 2]" 1
373 1 29 ALA MB 1 30 ILE HA 4.500 . 4.500 3.770 3.699 3.834 . 0 0 "[ . 1 . 2]" 1
374 1 29 ALA HA 1 30 ILE H 4.500 . 4.500 3.532 3.512 3.547 . 0 0 "[ . 1 . 2]" 1
375 1 29 ALA H 1 31 ASN H 4.500 . 4.500 4.135 3.657 4.502 0.002 10 0 "[ . 1 . 2]" 1
376 1 29 ALA HA 1 32 LYS H 3.400 . 3.400 3.412 3.404 3.419 0.019 4 0 "[ . 1 . 2]" 1
377 1 29 ALA MB 1 32 LYS H 6.000 . 6.000 4.562 4.501 4.627 . 0 0 "[ . 1 . 2]" 1
378 1 29 ALA HA 1 33 TRP HE1 4.500 . 4.500 4.463 4.289 4.506 0.006 5 0 "[ . 1 . 2]" 1
379 1 29 ALA MB 1 33 TRP HE1 3.400 . 3.400 3.293 3.041 3.403 0.003 17 0 "[ . 1 . 2]" 1
380 1 29 ALA HA 1 33 TRP H 4.500 . 4.500 4.294 4.170 4.447 . 0 0 "[ . 1 . 2]" 1
381 1 29 ALA MB 1 33 TRP HZ2 3.400 . 3.400 2.916 2.673 3.156 . 0 0 "[ . 1 . 2]" 1
382 1 30 ILE H 1 30 ILE HB 2.800 . 2.800 2.564 2.382 2.684 . 0 0 "[ . 1 . 2]" 1
383 1 30 ILE H 1 30 ILE MG 4.500 . 4.500 3.754 3.736 3.764 . 0 0 "[ . 1 . 2]" 1
384 1 30 ILE H 1 30 ILE MD 4.500 . 4.500 2.419 1.859 2.826 . 0 0 "[ . 1 . 2]" 1
385 1 30 ILE HA 1 30 ILE HG12 4.500 . 4.500 3.400 3.228 3.647 . 0 0 "[ . 1 . 2]" 1
386 1 30 ILE HA 1 30 ILE HG13 4.500 . 4.500 3.205 2.357 3.757 . 0 0 "[ . 1 . 2]" 1
387 1 30 ILE HB 1 30 ILE MD 3.400 . 3.400 2.870 2.297 3.229 . 0 0 "[ . 1 . 2]" 1
388 1 30 ILE H 1 31 ASN H 3.400 . 3.400 2.687 2.563 2.817 . 0 0 "[ . 1 . 2]" 1
389 1 30 ILE HA 1 31 ASN H 4.500 . 4.500 3.529 3.487 3.561 . 0 0 "[ . 1 . 2]" 1
390 1 30 ILE MD 1 31 ASN H 4.500 . 4.500 4.246 3.857 4.505 0.005 7 0 "[ . 1 . 2]" 1
391 1 30 ILE MG 1 31 ASN HA 5.000 . 5.000 3.542 3.321 3.716 . 0 0 "[ . 1 . 2]" 1
392 1 30 ILE HA 1 32 LYS H 6.000 . 6.000 4.375 4.195 4.547 . 0 0 "[ . 1 . 2]" 1
393 1 30 ILE HA 1 33 TRP H 3.400 . 3.400 3.410 3.392 3.429 0.029 6 0 "[ . 1 . 2]" 1
394 1 30 ILE HA 1 33 TRP HE3 3.400 . 3.400 2.401 2.146 2.650 . 0 0 "[ . 1 . 2]" 1
395 1 30 ILE MD 1 33 TRP HE3 3.400 . 3.400 2.864 2.305 3.407 0.007 13 0 "[ . 1 . 2]" 1
396 1 30 ILE HA 1 33 TRP HZ3 6.000 . 6.000 3.801 3.686 3.965 . 0 0 "[ . 1 . 2]" 1
397 1 30 ILE MG 1 33 TRP HZ3 4.500 . 4.500 4.125 3.710 4.498 . 0 0 "[ . 1 . 2]" 1
398 1 30 ILE MD 1 33 TRP HZ3 3.400 . 3.400 2.351 2.072 2.712 . 0 0 "[ . 1 . 2]" 1
399 1 30 ILE HA 1 33 TRP HB3 6.000 . 6.000 4.079 3.810 4.363 . 0 0 "[ . 1 . 2]" 1
400 1 30 ILE MD 1 33 TRP HH2 4.500 . 4.500 3.215 3.004 3.483 . 0 0 "[ . 1 . 2]" 1
401 1 30 ILE MD 1 33 TRP HB2 6.000 . 6.000 4.359 3.967 4.754 . 0 0 "[ . 1 . 2]" 1
402 1 30 ILE HA 1 33 TRP HB2 3.400 . 3.400 2.611 2.375 2.874 . 0 0 "[ . 1 . 2]" 1
403 1 30 ILE HA 1 34 ILE MD 5.000 . 5.000 4.383 3.718 4.926 . 0 0 "[ . 1 . 2]" 1
404 1 31 ASN H 1 31 ASN HA 2.800 . 2.800 2.818 2.803 2.838 0.038 15 0 "[ . 1 . 2]" 1
405 1 31 ASN H 1 32 LYS H 2.800 . 2.800 2.628 2.566 2.676 . 0 0 "[ . 1 . 2]" 1
406 1 31 ASN QB 1 32 LYS H 3.400 . 3.400 2.674 2.480 2.886 . 0 0 "[ . 1 . 2]" 1
407 1 31 ASN H 1 33 TRP H 4.500 . 4.500 3.944 3.775 4.081 . 0 0 "[ . 1 . 2]" 1
408 1 31 ASN HA 1 33 TRP H 6.000 . 6.000 4.133 4.079 4.183 . 0 0 "[ . 1 . 2]" 1
409 1 31 ASN H 1 34 ILE H 6.000 . 6.000 5.019 4.850 5.216 . 0 0 "[ . 1 . 2]" 1
410 1 31 ASN HA 1 34 ILE QG 5.000 . 5.000 4.154 3.376 4.662 . 0 0 "[ . 1 . 2]" 1
411 1 31 ASN HA 1 34 ILE MD 5.000 . 5.000 3.560 2.771 5.003 0.003 12 0 "[ . 1 . 2]" 1
412 1 31 ASN HA 1 35 HIS HD2 6.000 . 6.000 6.005 5.990 6.011 0.011 18 0 "[ . 1 . 2]" 1
413 1 31 ASN QB 1 35 HIS HD2 6.000 . 6.000 4.508 4.016 5.785 . 0 0 "[ . 1 . 2]" 1
414 1 31 ASN QD 1 35 HIS HE1 6.000 . 6.000 3.573 2.334 5.763 . 0 0 "[ . 1 . 2]" 1
415 1 32 LYS H 1 32 LYS HA 2.800 . 2.800 2.833 2.807 2.846 0.046 10 0 "[ . 1 . 2]" 1
416 1 32 LYS H 1 32 LYS QD 4.500 . 4.500 3.671 1.919 4.200 . 0 0 "[ . 1 . 2]" 1
417 1 32 LYS H 1 32 LYS QG 3.400 . 3.400 2.587 1.984 3.438 0.038 4 0 "[ . 1 . 2]" 1
418 1 32 LYS QB 1 33 TRP HE1 4.500 . 4.500 4.395 4.160 4.507 0.007 13 0 "[ . 1 . 2]" 1
419 1 32 LYS QG 1 33 TRP HE1 6.000 . 6.000 5.947 5.793 6.027 0.027 6 0 "[ . 1 . 2]" 1
420 1 32 LYS H 1 33 TRP H 2.800 . 2.800 2.518 2.472 2.598 . 0 0 "[ . 1 . 2]" 1
421 1 32 LYS HA 1 33 TRP H 3.400 . 3.400 3.463 3.449 3.479 0.079 14 0 "[ . 1 . 2]" 1
422 1 32 LYS HA 1 33 TRP HD1 6.000 . 6.000 5.292 5.152 5.403 . 0 0 "[ . 1 . 2]" 1
423 1 32 LYS QB 1 33 TRP HD1 3.400 . 3.400 3.350 3.104 3.423 0.023 1 0 "[ . 1 . 2]" 1
424 1 32 LYS H 1 34 ILE H 6.000 . 6.000 4.378 4.307 4.489 . 0 0 "[ . 1 . 2]" 1
425 1 32 LYS HA 1 35 HIS H 3.400 . 3.400 3.375 3.282 3.409 0.009 12 0 "[ . 1 . 2]" 1
426 1 32 LYS HA 1 35 HIS HD2 6.000 . 6.000 3.746 3.292 5.462 . 0 0 "[ . 1 . 2]" 1
427 1 32 LYS HA 1 35 HIS HB3 3.400 . 3.400 3.330 3.050 3.411 0.011 14 0 "[ . 1 . 2]" 1
428 1 32 LYS HA 1 35 HIS HB2 3.400 . 3.400 2.086 1.988 2.208 . 0 0 "[ . 1 . 2]" 1
429 1 32 LYS HA 1 36 ALA H 4.500 . 4.500 4.297 3.502 4.509 0.009 12 0 "[ . 1 . 2]" 1
430 1 33 TRP H 1 33 TRP HE1 6.000 . 6.000 4.977 4.848 5.092 . 0 0 "[ . 1 . 2]" 1
431 1 33 TRP HA 1 33 TRP HE1 4.500 . 4.500 4.526 4.514 4.544 0.044 4 0 "[ . 1 . 2]" 1
432 1 33 TRP H 1 33 TRP HE3 4.500 . 4.500 4.594 4.581 4.608 0.108 1 0 "[ . 1 . 2]" 1
433 1 33 TRP H 1 33 TRP HD1 3.400 . 3.400 3.211 3.111 3.300 . 0 0 "[ . 1 . 2]" 1
434 1 33 TRP H 1 33 TRP HB2 2.800 . 2.800 2.242 2.213 2.281 . 0 0 "[ . 1 . 2]" 1
435 1 33 TRP H 1 33 TRP HB3 3.400 . 3.400 3.498 3.493 3.507 0.107 4 0 "[ . 1 . 2]" 1
436 1 33 TRP HB2 1 33 TRP HE3 3.400 . 3.400 2.744 2.736 2.750 . 0 0 "[ . 1 . 2]" 1
437 1 33 TRP HB3 1 33 TRP HE3 3.400 . 3.400 3.132 3.108 3.164 . 0 0 "[ . 1 . 2]" 1
438 1 33 TRP HA 1 33 TRP HD1 2.800 . 2.800 2.005 1.987 2.028 . 0 0 "[ . 1 . 2]" 1
439 1 33 TRP HB2 1 33 TRP HD1 3.400 . 3.400 3.634 3.631 3.640 0.240 9 0 "[ . 1 . 2]" 1
440 1 33 TRP HB2 1 33 TRP HZ3 6.000 . 6.000 5.096 5.088 5.102 . 0 0 "[ . 1 . 2]" 1
441 1 33 TRP H 1 34 ILE H 2.800 . 2.800 2.649 2.606 2.698 . 0 0 "[ . 1 . 2]" 1
442 1 33 TRP HA 1 34 ILE H 4.500 . 4.500 3.556 3.546 3.566 . 0 0 "[ . 1 . 2]" 1
443 1 33 TRP HB2 1 34 ILE H 3.400 . 3.400 2.507 2.414 2.580 . 0 0 "[ . 1 . 2]" 1
444 1 33 TRP HB3 1 34 ILE H 3.400 . 3.400 3.368 3.296 3.419 0.019 17 0 "[ . 1 . 2]" 1
445 1 33 TRP H 1 35 HIS H 4.500 . 4.500 3.707 3.616 3.788 . 0 0 "[ . 1 . 2]" 1
446 1 33 TRP HA 1 36 ALA H 4.500 . 4.500 4.122 3.908 4.339 . 0 0 "[ . 1 . 2]" 1
447 1 33 TRP HA 1 36 ALA MB 5.000 . 5.000 4.100 3.743 4.693 . 0 0 "[ . 1 . 2]" 1
448 1 33 TRP HE1 1 40 ILE MD 6.000 . 6.000 4.279 3.587 4.919 . 0 0 "[ . 1 . 2]" 1
449 1 33 TRP HE3 1 40 ILE MD 3.400 . 3.400 3.369 3.056 3.412 0.012 11 0 "[ . 1 . 2]" 1
450 1 33 TRP HD1 1 40 ILE MD 6.000 . 6.000 3.957 3.202 4.691 . 0 0 "[ . 1 . 2]" 1
451 1 33 TRP HZ3 1 40 ILE MD 4.500 . 4.500 4.278 3.917 4.506 0.006 16 0 "[ . 1 . 2]" 1
452 1 33 TRP HB2 1 40 ILE MD 4.500 . 4.500 3.920 3.683 4.208 . 0 0 "[ . 1 . 2]" 1
453 1 33 TRP HB3 1 40 ILE MD 3.400 . 3.400 2.645 2.266 2.950 . 0 0 "[ . 1 . 2]" 1
454 1 33 TRP HA 1 40 ILE MD 6.000 . 6.000 3.989 3.432 4.633 . 0 0 "[ . 1 . 2]" 1
455 1 34 ILE MG 1 35 HIS HA 5.000 . 5.000 3.943 3.801 4.093 . 0 0 "[ . 1 . 2]" 1
456 1 34 ILE QG 1 35 HIS H 4.500 . 4.500 3.995 3.885 4.227 . 0 0 "[ . 1 . 2]" 1
457 1 34 ILE H 1 35 HIS QB 6.000 . 6.000 4.095 4.019 4.144 . 0 0 "[ . 1 . 2]" 1
458 1 34 ILE H 1 36 ALA H 4.500 . 4.500 4.236 4.089 4.507 0.007 17 0 "[ . 1 . 2]" 1
459 1 35 HIS H 1 35 HIS HD2 6.000 . 6.000 5.055 4.446 5.382 . 0 0 "[ . 1 . 2]" 1
460 1 35 HIS H 1 35 HIS HB3 3.400 . 3.400 3.377 3.002 3.427 0.027 2 0 "[ . 1 . 2]" 1
461 1 35 HIS HB2 1 35 HIS HD2 3.400 . 3.400 3.185 2.882 3.425 0.025 17 0 "[ . 1 . 2]" 1
462 1 35 HIS H 1 35 HIS HB2 3.400 . 3.400 2.109 2.077 2.177 . 0 0 "[ . 1 . 2]" 1
463 1 35 HIS H 1 36 ALA H 2.800 . 2.800 2.626 2.238 2.800 . 0 0 "[ . 1 . 2]" 1
464 1 35 HIS HB3 1 36 ALA H 3.400 . 3.400 3.229 2.528 3.408 0.008 5 0 "[ . 1 . 2]" 1
465 1 35 HIS HB2 1 36 ALA H 3.400 . 3.400 3.105 2.610 3.416 0.016 17 0 "[ . 1 . 2]" 1
466 1 35 HIS HD2 1 36 ALA MB 6.000 . 6.000 6.013 5.920 6.034 0.034 18 0 "[ . 1 . 2]" 1
467 1 35 HIS HA 1 36 ALA H 3.400 . 3.400 3.473 3.453 3.523 0.123 7 0 "[ . 1 . 2]" 1
468 1 35 HIS H 1 37 GLY H 4.500 . 4.500 3.785 3.537 3.927 . 0 0 "[ . 1 . 2]" 1
469 1 36 ALA H 1 36 ALA MB 2.800 . 2.800 2.381 2.178 2.467 . 0 0 "[ . 1 . 2]" 1
470 1 36 ALA H 1 37 GLY H 2.800 . 2.800 2.253 1.991 2.650 . 0 0 "[ . 1 . 2]" 1
471 1 36 ALA HA 1 37 GLY H 3.400 . 3.400 3.298 3.198 3.426 0.026 3 0 "[ . 1 . 2]" 1
472 1 36 ALA MB 1 37 GLY H 3.400 . 3.400 3.248 2.983 3.416 0.016 15 0 "[ . 1 . 2]" 1
473 1 36 ALA H 1 38 ARG H 4.500 . 4.500 3.690 3.388 4.203 . 0 0 "[ . 1 . 2]" 1
474 1 37 GLY H 1 37 GLY QA 2.800 . 2.800 2.221 2.191 2.277 . 0 0 "[ . 1 . 2]" 1
475 1 37 GLY H 1 38 ARG H 2.800 . 2.800 2.597 2.262 2.804 0.004 1 0 "[ . 1 . 2]" 1
476 1 37 GLY QA 1 38 ARG H 6.000 . 6.000 2.689 2.505 2.831 . 0 0 "[ . 1 . 2]" 1
477 1 38 ARG HA 1 38 ARG QD 5.000 . 5.000 3.543 2.059 4.054 . 0 0 "[ . 1 . 2]" 1
478 1 38 ARG H 1 38 ARG QD 6.000 . 6.000 4.310 3.812 4.798 . 0 0 "[ . 1 . 2]" 1
479 1 38 ARG HA 1 39 LYS H 2.800 . 2.800 2.154 2.139 2.202 . 0 0 "[ . 1 . 2]" 1
480 1 38 ARG H 1 39 LYS H 4.500 . 4.500 4.385 4.203 4.501 0.001 12 0 "[ . 1 . 2]" 1
481 1 38 ARG HE 1 40 ILE MD 4.500 . 4.500 3.475 1.980 4.392 . 0 0 "[ . 1 . 2]" 1
482 1 38 ARG H 1 40 ILE MD 6.000 . 6.000 4.959 4.612 5.426 . 0 0 "[ . 1 . 2]" 1
483 1 38 ARG HA 1 40 ILE MD 6.000 . 6.000 4.871 4.560 5.077 . 0 0 "[ . 1 . 2]" 1
484 1 38 ARG QD 1 40 ILE MD 4.500 . 4.500 2.698 1.892 4.319 . 0 0 "[ . 1 . 2]" 1
485 1 38 ARG HG2 1 40 ILE MD 4.500 . 4.500 3.054 1.961 4.407 . 0 0 "[ . 1 . 2]" 1
486 1 38 ARG HG3 1 40 ILE MD 4.500 . 4.500 3.866 2.718 4.381 . 0 0 "[ . 1 . 2]" 1
487 1 38 ARG QB 1 40 ILE MD 5.000 . 5.000 2.629 2.031 3.226 . 0 0 "[ . 1 . 2]" 1
488 1 38 ARG HE 1 54 GLU QG 5.000 . 5.000 3.712 2.392 4.951 . 0 0 "[ . 1 . 2]" 1
489 1 39 LYS HA 1 40 ILE H 2.800 . 2.800 2.183 2.137 2.369 . 0 0 "[ . 1 . 2]" 1
490 1 39 LYS H 1 40 ILE H 6.000 . 6.000 4.348 3.931 4.570 . 0 0 "[ . 1 . 2]" 1
491 1 39 LYS QE 1 55 VAL QG 6.000 . 6.000 4.797 3.531 5.796 . 0 0 "[ . 1 . 2]" 1
492 1 39 LYS QB 1 55 VAL H 6.000 . 6.000 4.556 3.250 5.752 . 0 0 "[ . 1 . 2]" 1
493 1 40 ILE HB 1 40 ILE MD 3.400 . 3.400 2.453 2.389 2.515 . 0 0 "[ . 1 . 2]" 1
494 1 40 ILE HA 1 41 PHE H 2.800 . 2.800 2.354 2.277 2.404 . 0 0 "[ . 1 . 2]" 1
495 1 40 ILE MD 1 41 PHE H 4.500 . 4.500 4.522 4.514 4.530 0.030 4 0 "[ . 1 . 2]" 1
496 1 40 ILE MG 1 41 PHE QB 6.000 . 6.000 3.948 3.843 4.031 . 0 0 "[ . 1 . 2]" 1
497 1 40 ILE H 1 41 PHE H 6.000 . 6.000 4.433 4.357 4.519 . 0 0 "[ . 1 . 2]" 1
498 1 40 ILE HB 1 41 PHE HA 6.000 . 6.000 4.482 4.327 4.715 . 0 0 "[ . 1 . 2]" 1
499 1 40 ILE MG 1 41 PHE HA 4.500 . 4.500 3.465 3.339 3.729 . 0 0 "[ . 1 . 2]" 1
500 1 40 ILE MG 1 42 LEU H 4.500 . 4.500 4.028 3.703 4.521 0.021 15 0 "[ . 1 . 2]" 1
501 1 40 ILE MG 1 42 LEU HA 6.000 . 6.000 4.123 3.894 4.501 . 0 0 "[ . 1 . 2]" 1
502 1 40 ILE MG 1 52 ALA HA 6.000 . 6.000 3.191 2.589 3.598 . 0 0 "[ . 1 . 2]" 1
503 1 40 ILE MG 1 53 GLU H 3.400 . 3.400 2.904 2.334 3.384 . 0 0 "[ . 1 . 2]" 1
504 1 40 ILE MG 1 54 GLU H 6.000 . 6.000 4.544 3.733 4.945 . 0 0 "[ . 1 . 2]" 1
505 1 40 ILE MD 1 54 GLU QG 4.500 . 4.500 4.097 3.480 4.501 0.001 18 0 "[ . 1 . 2]" 1
506 1 40 ILE QG 1 54 GLU QG 5.000 . 5.000 3.267 2.885 3.754 . 0 0 "[ . 1 . 2]" 1
507 1 40 ILE MG 1 54 GLU QG 5.000 . 5.000 4.101 3.542 4.736 . 0 0 "[ . 1 . 2]" 1
508 1 40 ILE HA 1 55 VAL H 6.000 . 6.000 4.090 3.146 4.981 . 0 0 "[ . 1 . 2]" 1
509 1 40 ILE QG 1 55 VAL H 6.000 . 6.000 4.875 3.719 5.818 . 0 0 "[ . 1 . 2]" 1
510 1 41 PHE H 1 41 PHE QD 3.400 . 3.400 3.105 2.881 3.332 . 0 0 "[ . 1 . 2]" 1
511 1 41 PHE H 1 41 PHE QB 3.400 . 3.400 2.695 2.513 2.768 . 0 0 "[ . 1 . 2]" 1
512 1 41 PHE HA 1 41 PHE QD 3.400 . 3.400 2.955 2.746 3.140 . 0 0 "[ . 1 . 2]" 1
513 1 41 PHE HA 1 41 PHE QB 2.800 . 2.800 2.401 2.365 2.505 . 0 0 "[ . 1 . 2]" 1
514 1 41 PHE QD 1 42 LEU H 4.500 . 4.500 4.176 3.575 4.462 . 0 0 "[ . 1 . 2]" 1
515 1 41 PHE HA 1 42 LEU H 2.800 . 2.800 2.177 2.131 2.383 . 0 0 "[ . 1 . 2]" 1
516 1 41 PHE QB 1 42 LEU H 3.400 . 3.400 3.190 2.484 3.431 0.031 4 0 "[ . 1 . 2]" 1
517 1 41 PHE HA 1 42 LEU QD 4.500 . 4.500 3.017 2.576 3.898 . 0 0 "[ . 1 . 2]" 1
518 1 41 PHE H 1 53 GLU H 3.400 . 3.400 3.002 2.491 3.389 . 0 0 "[ . 1 . 2]" 1
519 1 41 PHE QB 1 53 GLU H 6.000 . 6.000 3.860 3.565 4.226 . 0 0 "[ . 1 . 2]" 1
520 1 41 PHE H 1 54 GLU H 6.000 . 6.000 5.352 5.075 5.591 . 0 0 "[ . 1 . 2]" 1
521 1 41 PHE H 1 55 VAL QG 4.500 . 4.500 4.299 3.856 4.508 0.008 17 0 "[ . 1 . 2]" 1
522 1 41 PHE QD 1 55 VAL QG 3.400 . 3.400 2.535 1.959 3.399 . 0 0 "[ . 1 . 2]" 1
523 1 41 PHE QB 1 55 VAL QG 4.500 . 4.500 3.517 2.960 4.163 . 0 0 "[ . 1 . 2]" 1
524 1 42 LEU H 1 42 LEU HG 3.400 . 3.400 3.408 2.904 3.528 0.128 7 0 "[ . 1 . 2]" 1
525 1 42 LEU H 1 42 LEU MD1 4.500 . 4.500 2.800 1.828 4.140 . 0 0 "[ . 1 . 2]" 1
526 1 42 LEU H 1 42 LEU MD2 4.500 . 4.500 2.451 1.784 4.349 0.016 3 0 "[ . 1 . 2]" 1
527 1 42 LEU HG 1 43 THR H 6.000 . 6.000 4.517 3.972 5.350 . 0 0 "[ . 1 . 2]" 1
528 1 42 LEU MD1 1 43 THR H 6.000 . 6.000 4.843 4.494 5.169 . 0 0 "[ . 1 . 2]" 1
529 1 42 LEU MD2 1 43 THR H 6.000 . 6.000 4.286 3.676 4.926 . 0 0 "[ . 1 . 2]" 1
530 1 42 LEU HA 1 43 THR HB 6.000 . 6.000 4.856 4.640 5.046 . 0 0 "[ . 1 . 2]" 1
531 1 42 LEU QB 1 43 THR H 6.000 . 6.000 3.021 2.572 3.615 . 0 0 "[ . 1 . 2]" 1
532 1 42 LEU HG 1 50 VAL HA 6.000 . 6.000 5.923 5.324 6.066 0.066 11 0 "[ . 1 . 2]" 1
533 1 42 LEU QD 1 50 VAL HA 6.000 . 6.000 4.861 4.259 5.313 . 0 0 "[ . 1 . 2]" 1
534 1 42 LEU QD 1 50 VAL MG2 5.000 . 5.000 3.692 1.775 4.823 0.025 11 0 "[ . 1 . 2]" 1
535 1 42 LEU QD 1 50 VAL MG1 5.000 . 5.000 2.334 1.792 3.033 0.008 18 0 "[ . 1 . 2]" 1
536 1 42 LEU HG 1 50 VAL QG 5.000 . 5.000 2.812 2.404 3.259 . 0 0 "[ . 1 . 2]" 1
537 1 42 LEU QB 1 50 VAL QG 5.000 . 5.000 1.902 1.805 2.107 . 0 0 "[ . 1 . 2]" 1
538 1 40 ILE QG 1 42 LEU QB 5.000 . 5.000 4.111 3.661 4.736 . 0 0 "[ . 1 . 2]" 1
539 1 42 LEU QD 1 52 ALA H 6.000 . 6.000 4.978 3.994 5.573 . 0 0 "[ . 1 . 2]" 1
540 1 42 LEU QD 1 52 ALA HA 6.000 . 6.000 3.734 3.243 4.134 . 0 0 "[ . 1 . 2]" 1
541 1 42 LEU QD 1 52 ALA MB 5.000 . 5.000 3.214 2.306 4.022 . 0 0 "[ . 1 . 2]" 1
542 1 42 LEU MD1 1 53 GLU H 6.000 . 6.000 5.261 4.308 6.010 0.010 16 0 "[ . 1 . 2]" 1
543 1 42 LEU MD2 1 53 GLU H 6.000 . 6.000 5.591 5.048 6.018 0.018 5 0 "[ . 1 . 2]" 1
544 1 43 THR H 1 43 THR HB 3.400 . 3.400 2.774 2.580 3.019 . 0 0 "[ . 1 . 2]" 1
545 1 43 THR HB 1 44 ILE H 4.500 . 4.500 4.147 3.913 4.348 . 0 0 "[ . 1 . 2]" 1
546 1 43 THR H 1 44 ILE H 4.500 . 4.500 4.301 4.079 4.507 0.007 1 0 "[ . 1 . 2]" 1
547 1 43 THR HA 1 44 ILE H 6.000 . 6.000 2.149 2.130 2.217 . 0 0 "[ . 1 . 2]" 1
548 1 43 THR H 1 50 VAL MG2 6.000 . 6.000 5.219 2.732 5.976 . 0 0 "[ . 1 . 2]" 1
549 1 43 THR H 1 50 VAL MG1 6.000 . 6.000 3.283 2.732 5.262 . 0 0 "[ . 1 . 2]" 1
550 1 43 THR H 1 51 TYR H 3.400 . 3.400 2.891 2.516 3.401 0.001 13 0 "[ . 1 . 2]" 1
551 1 43 THR HB 1 51 TYR H 4.500 . 4.500 3.596 3.176 4.078 . 0 0 "[ . 1 . 2]" 1
552 1 43 THR HB 1 51 TYR QD 4.500 . 4.500 3.556 3.296 3.809 . 0 0 "[ . 1 . 2]" 1
553 1 43 THR HB 1 51 TYR QE 4.500 . 4.500 2.727 2.542 2.991 . 0 0 "[ . 1 . 2]" 1
554 1 43 THR MG 1 51 TYR QE 3.400 . 3.400 3.081 2.407 3.400 0.000 1 0 "[ . 1 . 2]" 1
555 1 43 THR HB 1 51 TYR HB3 6.000 . 6.000 5.305 4.847 5.644 . 0 0 "[ . 1 . 2]" 1
556 1 43 THR HB 1 51 TYR HB2 6.000 . 6.000 5.628 5.157 6.004 0.004 16 0 "[ . 1 . 2]" 1
557 1 43 THR H 1 52 ALA MB 6.000 . 6.000 4.959 4.692 5.468 . 0 0 "[ . 1 . 2]" 1
558 1 44 ILE HA 1 45 ASN H 2.800 . 2.800 2.160 2.138 2.233 . 0 0 "[ . 1 . 2]" 1
559 1 44 ILE MG 1 45 ASN H 3.400 . 3.400 2.601 2.081 2.982 . 0 0 "[ . 1 . 2]" 1
560 1 44 ILE H 1 45 ASN H 6.000 . 6.000 4.463 4.317 4.600 . 0 0 "[ . 1 . 2]" 1
561 1 44 ILE MG 1 46 ALA HA 5.000 . 5.000 4.422 4.251 4.510 . 0 0 "[ . 1 . 2]" 1
562 1 44 ILE MG 1 47 ASP H 5.000 . 5.000 4.956 4.824 5.014 0.014 16 0 "[ . 1 . 2]" 1
563 1 44 ILE MG 1 48 GLY H 4.500 . 4.500 3.997 3.648 4.255 . 0 0 "[ . 1 . 2]" 1
564 1 44 ILE MG 1 48 GLY QA 4.500 . 4.500 3.567 2.900 4.097 . 0 0 "[ . 1 . 2]" 1
565 1 44 ILE MG 1 49 SER H 5.000 . 5.000 4.286 3.603 4.645 . 0 0 "[ . 1 . 2]" 1
566 1 44 ILE HA 1 50 VAL MG1 3.400 . 3.400 2.633 2.208 3.517 0.117 11 0 "[ . 1 . 2]" 1
567 1 44 ILE HA 1 50 VAL MG2 3.400 . 3.400 2.608 1.959 2.991 . 0 0 "[ . 1 . 2]" 1
568 1 44 ILE HA 1 50 VAL HA 3.400 . 3.400 2.705 2.030 2.951 . 0 0 "[ . 1 . 2]" 1
569 1 44 ILE MD 1 50 VAL HA 6.000 . 6.000 5.611 5.170 5.924 . 0 0 "[ . 1 . 2]" 1
570 1 44 ILE MG 1 50 VAL HA 6.000 . 6.000 4.217 3.705 4.498 . 0 0 "[ . 1 . 2]" 1
571 1 45 ASN H 1 45 ASN QD 4.500 . 4.500 3.152 1.968 4.081 . 0 0 "[ . 1 . 2]" 1
572 1 45 ASN HA 1 46 ALA MB 5.000 . 5.000 4.071 3.978 4.140 . 0 0 "[ . 1 . 2]" 1
573 1 45 ASN HB3 1 47 ASP H 4.500 . 4.500 2.635 2.136 2.914 . 0 0 "[ . 1 . 2]" 1
574 1 45 ASN HB2 1 47 ASP H 4.500 . 4.500 2.751 2.443 3.353 . 0 0 "[ . 1 . 2]" 1
575 1 45 ASN H 1 48 GLY H 4.500 . 4.500 3.935 3.557 4.210 . 0 0 "[ . 1 . 2]" 1
576 1 45 ASN HB2 1 48 GLY H 6.000 . 6.000 2.949 2.682 3.121 . 0 0 "[ . 1 . 2]" 1
577 1 45 ASN HB3 1 48 GLY H 6.000 . 6.000 3.896 2.922 4.319 . 0 0 "[ . 1 . 2]" 1
578 1 45 ASN H 1 49 SER H 4.500 . 4.500 3.395 2.721 3.711 . 0 0 "[ . 1 . 2]" 1
579 1 45 ASN HB2 1 49 SER H 4.500 . 4.500 2.309 2.045 2.663 . 0 0 "[ . 1 . 2]" 1
580 1 45 ASN HB3 1 49 SER H 4.500 . 4.500 3.848 2.888 4.390 . 0 0 "[ . 1 . 2]" 1
581 1 45 ASN HD22 1 49 SER H 5.000 . 5.000 4.914 4.628 5.012 0.012 17 0 "[ . 1 . 2]" 1
582 1 45 ASN HD21 1 49 SER H 5.000 . 5.000 3.371 2.966 3.619 . 0 0 "[ . 1 . 2]" 1
583 1 45 ASN H 1 50 VAL HA 3.400 . 3.400 3.377 3.134 3.425 0.025 10 0 "[ . 1 . 2]" 1
584 1 45 ASN QD 1 51 TYR QD 4.500 . 4.500 2.530 1.956 3.630 . 0 0 "[ . 1 . 2]" 1
585 1 45 ASN QD 1 51 TYR QE 6.000 . 6.000 3.117 2.174 3.639 . 0 0 "[ . 1 . 2]" 1
586 1 45 ASN H 1 51 TYR H 6.000 . 6.000 5.006 4.641 5.295 . 0 0 "[ . 1 . 2]" 1
587 1 46 ALA H 1 46 ALA MB 2.800 . 2.800 2.205 2.100 2.298 . 0 0 "[ . 1 . 2]" 1
588 1 46 ALA H 1 47 ASP H 3.400 . 3.400 2.583 2.507 2.707 . 0 0 "[ . 1 . 2]" 1
589 1 46 ALA MB 1 47 ASP H 3.400 . 3.400 3.288 2.957 3.414 0.014 17 0 "[ . 1 . 2]" 1
590 1 46 ALA MB 1 47 ASP HA 4.500 . 4.500 4.040 3.889 4.114 . 0 0 "[ . 1 . 2]" 1
591 1 46 ALA H 1 48 GLY H 4.500 . 4.500 4.213 4.104 4.285 . 0 0 "[ . 1 . 2]" 1
592 1 46 ALA MB 1 48 GLY H 5.000 . 5.000 4.671 4.499 4.767 . 0 0 "[ . 1 . 2]" 1
593 1 46 ALA HA 1 48 GLY H 4.500 . 4.500 3.974 3.834 4.192 . 0 0 "[ . 1 . 2]" 1
594 1 46 ALA HA 1 48 GLY QA 6.000 . 6.000 5.076 4.875 5.233 . 0 0 "[ . 1 . 2]" 1
595 1 46 ALA MB 1 49 SER H 6.000 . 6.000 5.935 5.783 6.017 0.017 17 0 "[ . 1 . 2]" 1
596 1 47 ASP H 1 47 ASP HB2 3.400 . 3.400 3.465 3.445 3.548 0.148 11 0 "[ . 1 . 2]" 1
597 1 47 ASP H 1 47 ASP HB3 3.400 . 3.400 3.310 2.742 3.422 0.022 14 0 "[ . 1 . 2]" 1
598 1 47 ASP HA 1 47 ASP HB2 2.800 . 2.800 2.703 2.504 2.737 . 0 0 "[ . 1 . 2]" 1
599 1 47 ASP HA 1 47 ASP HB3 2.800 . 2.800 2.273 2.255 2.393 . 0 0 "[ . 1 . 2]" 1
600 1 47 ASP H 1 48 GLY H 2.800 . 2.800 2.116 2.007 2.397 . 0 0 "[ . 1 . 2]" 1
601 1 47 ASP HA 1 48 GLY H 3.400 . 3.400 3.421 3.400 3.445 0.045 16 0 "[ . 1 . 2]" 1
602 1 47 ASP HB2 1 48 GLY H 4.500 . 4.500 3.687 3.558 3.906 . 0 0 "[ . 1 . 2]" 1
603 1 47 ASP HB3 1 48 GLY H 4.500 . 4.500 4.378 4.175 4.443 . 0 0 "[ . 1 . 2]" 1
604 1 47 ASP H 1 48 GLY QA 6.000 . 6.000 4.157 4.062 4.384 . 0 0 "[ . 1 . 2]" 1
605 1 47 ASP H 1 49 SER H 4.500 . 4.500 3.296 3.160 3.624 . 0 0 "[ . 1 . 2]" 1
606 1 47 ASP HA 1 49 SER H 6.000 . 6.000 4.850 4.803 5.015 . 0 0 "[ . 1 . 2]" 1
607 1 47 ASP HB2 1 49 SER H 4.500 . 4.500 3.864 3.756 4.502 0.002 11 0 "[ . 1 . 2]" 1
608 1 47 ASP HB3 1 49 SER H 5.000 . 5.000 5.017 5.002 5.032 0.032 15 0 "[ . 1 . 2]" 1
609 1 48 GLY H 1 48 GLY QA 2.800 . 2.800 2.334 2.303 2.355 . 0 0 "[ . 1 . 2]" 1
610 1 48 GLY H 1 49 SER H 2.800 . 2.800 2.026 1.956 2.086 . 0 0 "[ . 1 . 2]" 1
611 1 48 GLY QA 1 49 SER H 4.500 . 4.500 2.905 2.850 2.924 . 0 0 "[ . 1 . 2]" 1
612 1 48 GLY H 1 49 SER QB 4.500 . 4.500 3.967 3.836 4.514 0.014 15 0 "[ . 1 . 2]" 1
613 1 49 SER HA 1 49 SER HB3 2.800 . 2.800 2.805 2.401 2.848 0.048 5 0 "[ . 1 . 2]" 1
614 1 49 SER HA 1 49 SER HB2 2.800 . 2.800 2.799 2.354 2.844 0.044 1 0 "[ . 1 . 2]" 1
615 1 49 SER HA 1 50 VAL H 2.800 . 2.800 2.279 2.123 2.491 . 0 0 "[ . 1 . 2]" 1
616 1 49 SER HB3 1 50 VAL H 4.500 . 4.500 3.299 2.596 4.482 . 0 0 "[ . 1 . 2]" 1
617 1 49 SER HB2 1 50 VAL H 4.500 . 4.500 4.146 2.734 4.521 0.021 11 0 "[ . 1 . 2]" 1
618 1 49 SER H 1 50 VAL MG1 6.000 . 6.000 5.923 5.034 6.033 0.033 7 0 "[ . 1 . 2]" 1
619 1 49 SER H 1 50 VAL MG2 6.000 . 6.000 4.371 3.945 6.055 0.055 11 0 "[ . 1 . 2]" 1
620 1 50 VAL H 1 50 VAL HB 3.400 . 3.400 3.039 2.810 3.225 . 0 0 "[ . 1 . 2]" 1
621 1 50 VAL H 1 50 VAL MG1 4.500 . 4.500 3.777 1.966 4.027 . 0 0 "[ . 1 . 2]" 1
622 1 50 VAL H 1 50 VAL MG2 4.500 . 4.500 2.652 2.102 3.867 . 0 0 "[ . 1 . 2]" 1
623 1 50 VAL HA 1 50 VAL MG1 3.400 . 3.400 2.257 2.037 3.190 . 0 0 "[ . 1 . 2]" 1
624 1 50 VAL HA 1 50 VAL MG2 3.400 . 3.400 2.595 2.282 2.740 . 0 0 "[ . 1 . 2]" 1
625 1 50 VAL H 1 51 TYR H 6.000 . 6.000 4.218 3.814 4.509 . 0 0 "[ . 1 . 2]" 1
626 1 50 VAL HA 1 51 TYR H 2.800 . 2.800 2.181 2.126 2.287 . 0 0 "[ . 1 . 2]" 1
627 1 50 VAL MG1 1 51 TYR H 4.500 . 4.500 2.792 2.089 4.173 . 0 0 "[ . 1 . 2]" 1
628 1 50 VAL MG2 1 51 TYR H 4.500 . 4.500 4.103 1.971 4.454 . 0 0 "[ . 1 . 2]" 1
629 1 50 VAL HA 1 51 TYR QB 6.000 . 6.000 4.355 4.219 4.511 . 0 0 "[ . 1 . 2]" 1
630 1 50 VAL MG1 1 51 TYR HA 6.000 . 6.000 4.106 3.803 4.660 . 0 0 "[ . 1 . 2]" 1
631 1 50 VAL MG2 1 51 TYR HA 6.000 . 6.000 5.303 3.776 5.521 . 0 0 "[ . 1 . 2]" 1
632 1 51 TYR H 1 51 TYR QB 3.400 . 3.400 2.930 2.645 3.112 . 0 0 "[ . 1 . 2]" 1
633 1 51 TYR HB2 1 51 TYR QE 4.500 . 4.500 4.435 4.398 4.456 . 0 0 "[ . 1 . 2]" 1
634 1 51 TYR H 1 51 TYR QD 4.500 . 4.500 2.876 2.551 3.155 . 0 0 "[ . 1 . 2]" 1
635 1 51 TYR HA 1 51 TYR HB2 2.800 . 2.800 2.433 2.392 2.485 . 0 0 "[ . 1 . 2]" 1
636 1 51 TYR HA 1 51 TYR HB3 2.800 . 2.800 2.472 2.421 2.519 . 0 0 "[ . 1 . 2]" 1
637 1 51 TYR QD 1 52 ALA H 4.500 . 4.500 3.708 2.408 4.254 . 0 0 "[ . 1 . 2]" 1
638 1 51 TYR HA 1 52 ALA H 3.400 . 3.400 2.219 2.149 2.674 . 0 0 "[ . 1 . 2]" 1
639 1 51 TYR HB3 1 52 ALA H 5.000 . 5.000 4.105 3.542 4.247 . 0 0 "[ . 1 . 2]" 1
640 1 51 TYR HB2 1 52 ALA H 5.000 . 5.000 3.020 1.998 3.306 . 0 0 "[ . 1 . 2]" 1
641 1 51 TYR QD 1 53 GLU QG 4.500 . 4.500 3.197 2.032 4.461 . 0 0 "[ . 1 . 2]" 1
642 1 51 TYR QD 1 53 GLU HB2 6.000 . 6.000 4.274 3.413 5.063 . 0 0 "[ . 1 . 2]" 1
643 1 51 TYR QE 1 53 GLU HA 6.000 . 6.000 4.862 4.346 5.549 . 0 0 "[ . 1 . 2]" 1
644 1 51 TYR QE 1 53 GLU QG 3.400 . 3.400 2.635 1.942 3.404 0.004 13 0 "[ . 1 . 2]" 1
645 1 51 TYR QE 1 53 GLU HB2 4.500 . 4.500 3.807 2.617 4.504 0.004 6 0 "[ . 1 . 2]" 1
646 1 51 TYR QE 1 53 GLU HB3 4.500 . 4.500 3.596 2.296 4.509 0.009 7 0 "[ . 1 . 2]" 1
647 1 51 TYR QD 1 53 GLU HB3 6.000 . 6.000 3.968 2.595 5.098 . 0 0 "[ . 1 . 2]" 1
648 1 52 ALA H 1 52 ALA MB 2.800 . 2.800 2.212 2.115 2.494 . 0 0 "[ . 1 . 2]" 1
649 1 52 ALA MB 1 53 GLU H 3.400 . 3.400 3.081 2.460 3.399 . 0 0 "[ . 1 . 2]" 1
650 1 53 GLU H 1 53 GLU QG 3.400 . 3.400 2.964 2.277 3.419 0.019 7 0 "[ . 1 . 2]" 1
651 1 53 GLU QG 1 54 GLU H 3.400 . 3.400 3.384 3.180 3.412 0.012 5 0 "[ . 1 . 2]" 1
652 1 53 GLU HB3 1 54 GLU H 6.000 . 6.000 3.392 2.391 3.851 . 0 0 "[ . 1 . 2]" 1
653 1 53 GLU HB2 1 54 GLU H 6.000 . 6.000 3.260 2.074 4.465 . 0 0 "[ . 1 . 2]" 1
654 1 53 GLU HA 1 54 GLU H 2.800 . 2.800 2.368 2.144 2.609 . 0 0 "[ . 1 . 2]" 1
655 1 54 GLU H 1 55 VAL H 4.500 . 4.500 4.448 4.123 4.518 0.018 7 0 "[ . 1 . 2]" 1
656 1 54 GLU H 1 55 VAL QG 6.000 . 6.000 4.550 3.979 5.444 . 0 0 "[ . 1 . 2]" 1
657 1 54 GLU HA 1 55 VAL H 4.500 . 4.500 2.234 2.136 2.575 . 0 0 "[ . 1 . 2]" 1
658 1 54 GLU QG 1 55 VAL H 6.000 . 6.000 2.590 2.067 3.462 . 0 0 "[ . 1 . 2]" 1
659 1 55 VAL H 1 55 VAL QG 2.800 . 2.800 2.387 1.969 2.791 . 0 0 "[ . 1 . 2]" 1
660 1 55 VAL HA 1 55 VAL QG 2.800 . 2.800 2.126 2.038 2.270 . 0 0 "[ . 1 . 2]" 1
661 1 55 VAL HA 1 56 LYS H 2.800 . 2.800 2.260 2.153 2.376 . 0 0 "[ . 1 . 2]" 1
662 1 55 VAL QG 1 56 LYS H 3.400 . 3.400 2.680 1.897 3.410 0.010 19 0 "[ . 1 . 2]" 1
663 1 56 LYS HA 1 56 LYS QB 2.800 . 2.800 2.381 2.169 2.516 . 0 0 "[ . 1 . 2]" 1
664 1 56 LYS H 1 57 PRO QD 6.000 . 6.000 3.998 2.988 4.410 . 0 0 "[ . 1 . 2]" 1
665 1 56 LYS HA 1 57 PRO HD2 2.800 . 2.800 2.260 1.978 2.805 0.005 7 0 "[ . 1 . 2]" 1
666 1 56 LYS HA 1 57 PRO HD3 2.800 . 2.800 2.392 2.145 2.801 0.001 8 0 "[ . 1 . 2]" 1
667 1 57 PRO HA 1 58 ASP H 2.800 . 2.800 2.326 2.146 2.755 . 0 0 "[ . 1 . 2]" 1
668 1 57 PRO QB 1 58 ASP H 3.400 . 3.400 2.826 1.969 3.416 0.016 12 0 "[ . 1 . 2]" 1
669 1 58 ASP H 1 58 ASP HB2 3.400 . 3.400 2.671 2.122 3.529 0.129 7 0 "[ . 1 . 2]" 1
670 1 58 ASP H 1 58 ASP HB3 3.400 . 3.400 3.190 2.695 3.531 0.131 15 0 "[ . 1 . 2]" 1
671 1 58 ASP HB2 1 60 SER H 6.000 . 6.000 5.519 4.020 6.039 0.039 15 0 "[ . 1 . 2]" 1
672 1 58 ASP HB3 1 60 SER H 6.000 . 6.000 4.453 3.488 6.045 0.045 15 0 "[ . 1 . 2]" 1
673 1 59 PRO HA 1 60 SER H 2.800 . 2.800 2.461 2.265 2.869 0.069 15 0 "[ . 1 . 2]" 1
674 1 59 PRO QB 1 60 SER H 4.500 . 4.500 3.800 1.942 3.999 . 0 0 "[ . 1 . 2]" 1
675 1 60 SER H 1 61 ASN H 3.400 . 3.400 2.760 1.999 3.418 0.018 17 0 "[ . 1 . 2]" 1
676 1 60 SER HB2 1 61 ASN H 6.000 . 6.000 3.829 1.997 4.651 . 0 0 "[ . 1 . 2]" 1
677 1 60 SER HB3 1 61 ASN H 6.000 . 6.000 3.775 2.208 4.653 . 0 0 "[ . 1 . 2]" 1
678 1 61 ASN HA 1 62 LYS H 2.800 . 2.800 2.346 2.140 2.762 . 0 0 "[ . 1 . 2]" 1
679 1 61 ASN HB3 1 62 LYS H 6.000 . 6.000 3.508 2.263 4.654 . 0 0 "[ . 1 . 2]" 1
680 1 61 ASN HB2 1 62 LYS H 6.000 . 6.000 4.073 2.404 4.675 . 0 0 "[ . 1 . 2]" 1
681 1 62 LYS HA 1 63 LYS H 6.000 . 6.000 2.905 2.139 3.576 . 0 0 "[ . 1 . 2]" 1
682 1 63 LYS HA 1 64 THR H 6.000 . 6.000 2.447 2.139 3.550 . 0 0 "[ . 1 . 2]" 1
683 1 64 THR H 1 64 THR MG 4.500 . 4.500 3.125 2.024 4.016 . 0 0 "[ . 1 . 2]" 1
684 1 64 THR HA 1 65 THR H 2.800 . 2.800 2.309 2.140 2.664 . 0 0 "[ . 1 . 2]" 1
685 1 64 THR HB 1 65 THR H 6.000 . 6.000 3.762 2.535 4.598 . 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 13
_Distance_constraint_stats_list.Viol_count 51
_Distance_constraint_stats_list.Viol_total 11.295
_Distance_constraint_stats_list.Viol_max 0.028
_Distance_constraint_stats_list.Viol_rms 0.0053
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0022
_Distance_constraint_stats_list.Viol_average_violations_only 0.0111
_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 GLN 0.225 0.028 9 0 "[ . 1 . 2]"
1 5 ILE 0.068 0.024 11 0 "[ . 1 . 2]"
1 29 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 PHE 0.035 0.008 7 0 "[ . 1 . 2]"
1 42 LEU 0.068 0.024 11 0 "[ . 1 . 2]"
1 43 THR 0.227 0.027 11 0 "[ . 1 . 2]"
1 44 ILE 0.225 0.028 9 0 "[ . 1 . 2]"
1 45 ASN 0.011 0.011 15 0 "[ . 1 . 2]"
1 49 SER 0.011 0.011 15 0 "[ . 1 . 2]"
1 51 TYR 0.227 0.027 11 0 "[ . 1 . 2]"
1 53 GLU 0.035 0.008 7 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 41 PHE H 1 53 GLU O 2.500 . 2.500 2.384 2.040 2.508 0.008 7 0 "[ . 1 . 2]" 2
2 1 41 PHE N 1 53 GLU O 3.500 . 3.500 3.315 2.998 3.480 . 0 0 "[ . 1 . 2]" 2
3 1 5 ILE O 1 42 LEU H 2.500 . 2.500 2.276 1.915 2.524 0.024 11 0 "[ . 1 . 2]" 2
4 1 5 ILE O 1 42 LEU N 3.500 . 3.500 3.027 2.736 3.178 . 0 0 "[ . 1 . 2]" 2
5 1 43 THR H 1 51 TYR O 2.500 . 2.500 2.065 1.833 2.367 . 0 0 "[ . 1 . 2]" 2
6 1 43 THR N 1 51 TYR O 3.500 . 3.500 2.969 2.683 3.262 . 0 0 "[ . 1 . 2]" 2
7 1 3 GLN O 1 44 ILE H 2.500 . 2.500 2.511 2.503 2.528 0.028 9 0 "[ . 1 . 2]" 2
8 1 3 GLN O 1 44 ILE N 3.500 . 3.500 3.401 3.311 3.430 . 0 0 "[ . 1 . 2]" 2
9 1 45 ASN N 1 49 SER O 3.500 . 3.500 2.923 2.591 3.511 0.011 15 0 "[ . 1 . 2]" 2
10 1 43 THR O 1 51 TYR H 2.500 . 2.500 2.500 2.373 2.527 0.027 11 0 "[ . 1 . 2]" 2
11 1 43 THR O 1 51 TYR N 3.500 . 3.500 3.399 3.287 3.463 . 0 0 "[ . 1 . 2]" 2
12 1 29 ALA O 1 33 TRP H 2.500 . 2.500 2.132 2.035 2.292 . 0 0 "[ . 1 . 2]" 2
13 1 29 ALA O 1 33 TRP N 3.500 . 3.500 2.924 2.822 3.109 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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