NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
395741 |
1rzs   |
6185 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1rzs
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 724
_Distance_constraint_stats_list.Viol_count 936
_Distance_constraint_stats_list.Viol_total 406.454
_Distance_constraint_stats_list.Viol_max 0.183
_Distance_constraint_stats_list.Viol_rms 0.0097
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0013
_Distance_constraint_stats_list.Viol_average_violations_only 0.0207
_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 0.054 0.013 17 0 "[ . 1 . 2 ]"
1 2 TYR 0.042 0.011 2 0 "[ . 1 . 2 ]"
1 3 LYS 0.077 0.013 15 0 "[ . 1 . 2 ]"
1 4 LYS 0.030 0.014 4 0 "[ . 1 . 2 ]"
1 5 ASP 0.114 0.013 20 0 "[ . 1 . 2 ]"
1 6 VAL 4.177 0.183 9 0 "[ . 1 . 2 ]"
1 7 ILE 0.894 0.038 17 0 "[ . 1 . 2 ]"
1 8 ASP 1.815 0.062 21 0 "[ . 1 . 2 ]"
1 9 HIS 1.377 0.062 21 0 "[ . 1 . 2 ]"
1 10 PHE 1.601 0.061 9 0 "[ . 1 . 2 ]"
1 11 GLY 0.016 0.003 6 0 "[ . 1 . 2 ]"
1 12 THR 0.002 0.002 19 0 "[ . 1 . 2 ]"
1 13 GLN 0.070 0.010 5 0 "[ . 1 . 2 ]"
1 14 ARG 0.168 0.063 2 0 "[ . 1 . 2 ]"
1 15 ALA 0.045 0.012 17 0 "[ . 1 . 2 ]"
1 16 VAL 2.619 0.131 5 0 "[ . 1 . 2 ]"
1 17 ALA 0.026 0.010 9 0 "[ . 1 . 2 ]"
1 18 LYS 0.040 0.014 5 0 "[ . 1 . 2 ]"
1 19 ALA 0.001 0.001 6 0 "[ . 1 . 2 ]"
1 20 LEU 0.100 0.011 15 0 "[ . 1 . 2 ]"
1 21 GLY 0.034 0.007 4 0 "[ . 1 . 2 ]"
1 22 ILE 0.161 0.058 4 0 "[ . 1 . 2 ]"
1 23 SER 0.104 0.058 4 0 "[ . 1 . 2 ]"
1 24 ASP 0.040 0.007 13 0 "[ . 1 . 2 ]"
1 25 ALA 0.043 0.019 4 0 "[ . 1 . 2 ]"
1 26 ALA 0.001 0.001 21 0 "[ . 1 . 2 ]"
1 27 VAL 0.203 0.014 15 0 "[ . 1 . 2 ]"
1 28 SER 0.161 0.014 15 0 "[ . 1 . 2 ]"
1 29 GLN 0.008 0.008 20 0 "[ . 1 . 2 ]"
1 30 TRP 0.126 0.012 7 0 "[ . 1 . 2 ]"
1 31 LYS 0.061 0.012 16 0 "[ . 1 . 2 ]"
1 32 GLU 0.055 0.010 15 0 "[ . 1 . 2 ]"
1 33 VAL 0.127 0.021 9 0 "[ . 1 . 2 ]"
1 34 ILE 0.371 0.026 15 0 "[ . 1 . 2 ]"
1 35 PRO 0.055 0.012 7 0 "[ . 1 . 2 ]"
1 36 GLU 0.239 0.021 8 0 "[ . 1 . 2 ]"
1 37 LYS 0.676 0.064 9 0 "[ . 1 . 2 ]"
1 38 ASP 0.376 0.027 16 0 "[ . 1 . 2 ]"
1 39 ALA 0.264 0.026 15 0 "[ . 1 . 2 ]"
1 40 TYR 1.241 0.064 9 0 "[ . 1 . 2 ]"
1 41 ARG 0.027 0.009 5 0 "[ . 1 . 2 ]"
1 42 LEU 0.637 0.054 16 0 "[ . 1 . 2 ]"
1 43 GLU 0.133 0.011 17 0 "[ . 1 . 2 ]"
1 44 ILE 1.435 0.103 21 0 "[ . 1 . 2 ]"
1 45 VAL 1.900 0.181 14 0 "[ . 1 . 2 ]"
1 46 THR 2.492 0.090 19 0 "[ . 1 . 2 ]"
1 47 ALA 0.039 0.007 15 0 "[ . 1 . 2 ]"
1 48 GLY 0.147 0.016 18 0 "[ . 1 . 2 ]"
1 49 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 50 LEU 0.057 0.015 20 0 "[ . 1 . 2 ]"
1 51 LYS 0.009 0.004 16 0 "[ . 1 . 2 ]"
1 52 TYR 1.475 0.081 7 0 "[ . 1 . 2 ]"
1 53 GLN 0.201 0.032 7 0 "[ . 1 . 2 ]"
1 54 GLU 0.053 0.010 2 0 "[ . 1 . 2 ]"
1 55 ASN 0.447 0.045 7 0 "[ . 1 . 2 ]"
1 56 ALA 0.057 0.018 8 0 "[ . 1 . 2 ]"
1 57 TYR 1.239 0.081 7 0 "[ . 1 . 2 ]"
1 58 ARG 0.048 0.009 19 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 TYR HB2 1 2 TYR QD 3.400 . 3.500 2.660 2.312 2.751 . 0 0 "[ . 1 . 2 ]" 1
2 1 2 TYR HB3 1 2 TYR QD 3.400 . 3.500 2.347 2.279 2.748 . 0 0 "[ . 1 . 2 ]" 1
3 1 2 TYR HB3 1 2 TYR QE 4.500 . 5.000 4.402 4.380 4.507 . 0 0 "[ . 1 . 2 ]" 1
4 1 2 TYR HA 1 2 TYR QD 3.400 . 3.500 2.598 1.992 3.037 . 0 0 "[ . 1 . 2 ]" 1
5 1 2 TYR HA 1 2 TYR QE 4.500 . 5.000 4.378 4.265 4.587 . 0 0 "[ . 1 . 2 ]" 1
6 1 2 TYR H 1 2 TYR QD 4.500 . 5.000 2.797 2.524 3.399 . 0 0 "[ . 1 . 2 ]" 1
7 1 3 LYS H 1 3 LYS QB 3.400 . 3.500 2.205 2.096 2.254 . 0 0 "[ . 1 . 2 ]" 1
8 1 3 LYS H 1 3 LYS QD 6.000 . 6.000 4.451 4.233 4.716 . 0 0 "[ . 1 . 2 ]" 1
9 1 3 LYS HA 1 3 LYS QG 3.400 . 3.500 2.366 2.122 2.528 . 0 0 "[ . 1 . 2 ]" 1
10 1 4 LYS H 1 4 LYS HB2 2.800 . 2.800 2.375 2.277 2.480 . 0 0 "[ . 1 . 2 ]" 1
11 1 4 LYS H 1 4 LYS HB3 2.800 . 2.800 2.682 2.567 2.803 0.003 10 0 "[ . 1 . 2 ]" 1
12 1 4 LYS H 1 4 LYS QG 4.500 . 5.000 3.973 3.921 4.060 . 0 0 "[ . 1 . 2 ]" 1
13 1 5 ASP HA 1 5 ASP QB 2.800 . 2.800 2.463 2.337 2.528 . 0 0 "[ . 1 . 2 ]" 1
14 1 6 VAL H 1 6 VAL HB 2.800 . 2.800 2.813 2.801 2.823 0.023 20 0 "[ . 1 . 2 ]" 1
15 1 6 VAL H 1 6 VAL MG1 3.400 . 3.500 3.677 3.672 3.683 0.183 9 0 "[ . 1 . 2 ]" 1
16 1 6 VAL H 1 6 VAL MG2 2.800 . 2.800 1.911 1.885 1.951 . 0 0 "[ . 1 . 2 ]" 1
17 1 6 VAL HA 1 6 VAL MG2 2.800 . 2.800 2.512 2.490 2.525 . 0 0 "[ . 1 . 2 ]" 1
18 1 7 ILE H 1 7 ILE QG 3.400 . 3.500 2.235 2.053 3.178 . 0 0 "[ . 1 . 2 ]" 1
19 1 7 ILE H 1 7 ILE MD 4.500 . 5.000 3.479 1.941 3.708 . 0 0 "[ . 1 . 2 ]" 1
20 1 7 ILE HA 1 7 ILE MG 2.800 . 2.800 2.452 2.405 2.517 . 0 0 "[ . 1 . 2 ]" 1
21 1 7 ILE H 1 7 ILE MG 4.500 . 5.000 3.754 3.738 3.765 . 0 0 "[ . 1 . 2 ]" 1
22 1 8 ASP H 1 8 ASP HB3 3.400 . 3.500 3.195 3.102 3.357 . 0 0 "[ . 1 . 2 ]" 1
23 1 8 ASP H 1 8 ASP HB2 3.400 . 3.500 2.123 2.102 2.157 . 0 0 "[ . 1 . 2 ]" 1
24 1 9 HIS H 1 9 HIS QB 3.400 . 3.500 2.253 2.234 2.273 . 0 0 "[ . 1 . 2 ]" 1
25 1 9 HIS H 1 9 HIS HD2 6.000 . 6.000 4.773 4.632 5.029 . 0 0 "[ . 1 . 2 ]" 1
26 1 9 HIS HA 1 9 HIS HD2 4.500 . 5.000 4.151 3.898 4.896 . 0 0 "[ . 1 . 2 ]" 1
27 1 10 PHE HA 1 10 PHE QE 4.500 . 5.000 4.486 4.457 4.528 . 0 0 "[ . 1 . 2 ]" 1
28 1 10 PHE H 1 10 PHE HB2 3.400 . 3.500 2.302 2.240 2.350 . 0 0 "[ . 1 . 2 ]" 1
29 1 10 PHE HA 1 10 PHE QD 2.800 . 2.800 2.835 2.817 2.861 0.061 9 0 "[ . 1 . 2 ]" 1
30 1 10 PHE HB2 1 10 PHE QD 2.800 . 2.800 2.490 2.350 2.719 . 0 0 "[ . 1 . 2 ]" 1
31 1 10 PHE HB3 1 10 PHE QD 2.800 . 2.800 2.358 2.277 2.416 . 0 0 "[ . 1 . 2 ]" 1
32 1 10 PHE H 1 10 PHE QD 2.800 . 2.800 2.632 2.205 2.812 0.012 9 0 "[ . 1 . 2 ]" 1
33 1 12 THR HA 1 12 THR HB 2.800 . 2.800 2.596 2.424 2.710 . 0 0 "[ . 1 . 2 ]" 1
34 1 13 GLN H 1 13 GLN QG 3.400 . 3.500 2.301 1.942 3.283 . 0 0 "[ . 1 . 2 ]" 1
35 1 14 ARG H 1 14 ARG QD 6.000 . 6.000 4.103 2.529 4.777 . 0 0 "[ . 1 . 2 ]" 1
36 1 14 ARG H 1 14 ARG HB2 3.400 . 3.500 2.313 2.061 3.563 0.063 2 0 "[ . 1 . 2 ]" 1
37 1 14 ARG H 1 14 ARG HB3 3.400 . 3.500 3.011 2.576 3.506 0.006 1 0 "[ . 1 . 2 ]" 1
38 1 16 VAL H 1 16 VAL MG2 2.800 . 2.800 1.821 1.807 1.840 . 0 0 "[ . 1 . 2 ]" 1
39 1 16 VAL H 1 16 VAL MG1 3.400 . 3.500 3.607 3.565 3.631 0.131 5 0 "[ . 1 . 2 ]" 1
40 1 16 VAL HA 1 16 VAL MG1 2.800 . 2.800 2.106 1.948 2.213 . 0 0 "[ . 1 . 2 ]" 1
41 1 18 LYS H 1 18 LYS QB 2.800 . 2.800 2.208 2.052 2.658 . 0 0 "[ . 1 . 2 ]" 1
42 1 18 LYS H 1 18 LYS HG2 4.500 . 5.000 3.894 2.361 4.670 . 0 0 "[ . 1 . 2 ]" 1
43 1 18 LYS H 1 18 LYS HG3 4.500 . 5.000 3.839 2.662 4.528 . 0 0 "[ . 1 . 2 ]" 1
44 1 18 LYS H 1 18 LYS QD 6.000 . 6.000 4.165 3.045 4.814 . 0 0 "[ . 1 . 2 ]" 1
45 1 19 ALA H 1 19 ALA MB 2.800 . 2.800 2.180 2.036 2.528 . 0 0 "[ . 1 . 2 ]" 1
46 1 20 LEU H 1 20 LEU MD1 4.500 . 5.000 3.404 2.151 3.951 . 0 0 "[ . 1 . 2 ]" 1
47 1 20 LEU H 1 20 LEU MD2 4.500 . 5.000 3.640 2.919 4.403 . 0 0 "[ . 1 . 2 ]" 1
48 1 20 LEU HA 1 20 LEU MD1 4.500 . 5.000 3.894 3.659 3.997 . 0 0 "[ . 1 . 2 ]" 1
49 1 22 ILE H 1 22 ILE MG 3.400 . 3.500 2.808 2.370 3.352 . 0 0 "[ . 1 . 2 ]" 1
50 1 23 SER H 1 23 SER QB 3.400 . 3.500 2.514 2.208 2.944 . 0 0 "[ . 1 . 2 ]" 1
51 1 23 SER HA 1 23 SER QB 2.800 . 2.800 2.339 2.167 2.503 . 0 0 "[ . 1 . 2 ]" 1
52 1 24 ASP H 1 24 ASP QB 2.800 . 2.800 2.458 2.081 2.632 . 0 0 "[ . 1 . 2 ]" 1
53 1 25 ALA H 1 25 ALA MB 2.800 . 2.800 2.137 2.038 2.237 . 0 0 "[ . 1 . 2 ]" 1
54 1 26 ALA H 1 26 ALA MB 2.800 . 2.800 2.151 2.081 2.236 . 0 0 "[ . 1 . 2 ]" 1
55 1 27 VAL H 1 27 VAL HB 2.800 . 2.800 2.583 2.534 2.649 . 0 0 "[ . 1 . 2 ]" 1
56 1 27 VAL H 1 27 VAL MG1 4.500 . 5.000 3.771 3.762 3.779 . 0 0 "[ . 1 . 2 ]" 1
57 1 27 VAL H 1 27 VAL MG2 2.800 . 2.800 2.056 1.963 2.190 . 0 0 "[ . 1 . 2 ]" 1
58 1 27 VAL MG1 1 27 VAL MG2 2.800 . 2.800 2.083 2.050 2.096 . 0 0 "[ . 1 . 2 ]" 1
59 1 29 GLN H 1 29 GLN HG2 4.500 . 5.000 4.367 3.907 4.643 . 0 0 "[ . 1 . 2 ]" 1
60 1 29 GLN H 1 29 GLN QB 3.400 . 3.500 2.153 2.044 2.332 . 0 0 "[ . 1 . 2 ]" 1
61 1 29 GLN H 1 29 GLN HG3 4.500 . 5.000 3.702 2.545 4.435 . 0 0 "[ . 1 . 2 ]" 1
62 1 29 GLN HA 1 29 GLN HG2 3.400 . 3.500 2.911 2.040 3.508 0.008 20 0 "[ . 1 . 2 ]" 1
63 1 29 GLN HA 1 29 GLN HG3 3.400 . 3.500 2.411 2.084 3.125 . 0 0 "[ . 1 . 2 ]" 1
64 1 30 TRP H 1 30 TRP QB 3.400 . 3.500 2.331 2.268 2.395 . 0 0 "[ . 1 . 2 ]" 1
65 1 30 TRP HB2 1 30 TRP HE3 3.400 . 3.500 2.761 2.681 2.856 . 0 0 "[ . 1 . 2 ]" 1
66 1 30 TRP HB3 1 30 TRP HE3 3.400 . 3.500 3.132 3.024 3.233 . 0 0 "[ . 1 . 2 ]" 1
67 1 30 TRP H 1 30 TRP HE1 6.000 . 6.000 5.037 4.820 5.248 . 0 0 "[ . 1 . 2 ]" 1
68 1 30 TRP H 1 30 TRP HD1 3.400 . 3.500 3.258 2.999 3.489 . 0 0 "[ . 1 . 2 ]" 1
69 1 31 LYS H 1 31 LYS QD 4.500 . 5.000 4.018 2.722 4.705 . 0 0 "[ . 1 . 2 ]" 1
70 1 31 LYS H 1 31 LYS QG 3.400 . 3.500 2.674 2.055 3.512 0.012 16 0 "[ . 1 . 2 ]" 1
71 1 32 GLU H 1 32 GLU QB 2.800 . 2.800 2.085 2.045 2.167 . 0 0 "[ . 1 . 2 ]" 1
72 1 32 GLU H 1 32 GLU QG 3.400 . 3.500 3.261 2.856 3.508 0.008 21 0 "[ . 1 . 2 ]" 1
73 1 32 GLU HA 1 32 GLU QB 2.800 . 2.800 2.530 2.508 2.541 . 0 0 "[ . 1 . 2 ]" 1
74 1 33 VAL H 1 33 VAL MG1 4.500 . 5.000 3.918 3.882 3.965 . 0 0 "[ . 1 . 2 ]" 1
75 1 34 ILE H 1 34 ILE MD 4.500 . 5.000 3.639 3.598 3.695 . 0 0 "[ . 1 . 2 ]" 1
76 1 34 ILE HA 1 34 ILE MD 4.500 . 5.000 4.175 4.157 4.180 . 0 0 "[ . 1 . 2 ]" 1
77 1 36 GLU H 1 36 GLU HB3 3.400 . 3.500 2.560 2.398 2.992 . 0 0 "[ . 1 . 2 ]" 1
78 1 36 GLU H 1 36 GLU HB2 3.400 . 3.500 2.530 2.138 2.784 . 0 0 "[ . 1 . 2 ]" 1
79 1 37 LYS H 1 37 LYS QG 3.400 . 3.500 2.674 1.985 3.503 0.003 8 0 "[ . 1 . 2 ]" 1
80 1 38 ASP H 1 38 ASP QB 3.400 . 3.500 2.240 2.101 2.443 . 0 0 "[ . 1 . 2 ]" 1
81 1 40 TYR HA 1 40 TYR QD 3.400 . 3.500 2.653 2.203 3.050 . 0 0 "[ . 1 . 2 ]" 1
82 1 40 TYR H 1 40 TYR HB2 3.400 . 3.500 2.624 2.565 2.702 . 0 0 "[ . 1 . 2 ]" 1
83 1 40 TYR H 1 40 TYR HB3 3.400 . 3.500 2.458 2.429 2.493 . 0 0 "[ . 1 . 2 ]" 1
84 1 40 TYR H 1 40 TYR QD 4.500 . 5.000 4.194 4.177 4.203 . 0 0 "[ . 1 . 2 ]" 1
85 1 40 TYR HA 1 40 TYR QE 4.500 . 5.000 4.607 4.459 4.760 . 0 0 "[ . 1 . 2 ]" 1
86 1 42 LEU H 1 42 LEU MD2 4.500 . 5.000 3.761 3.054 4.048 . 0 0 "[ . 1 . 2 ]" 1
87 1 44 ILE H 1 44 ILE HG12 3.400 . 3.500 3.010 2.091 3.588 0.088 7 0 "[ . 1 . 2 ]" 1
88 1 44 ILE HA 1 44 ILE MD 3.400 . 3.500 3.471 2.045 3.560 0.060 19 0 "[ . 1 . 2 ]" 1
89 1 44 ILE HA 1 44 ILE HG12 3.400 . 3.500 2.679 2.411 3.482 . 0 0 "[ . 1 . 2 ]" 1
90 1 44 ILE HA 1 44 ILE HG13 3.400 . 3.500 3.284 2.439 3.603 0.103 21 0 "[ . 1 . 2 ]" 1
91 1 44 ILE HA 1 44 ILE MG 2.800 . 2.800 2.332 2.209 2.375 . 0 0 "[ . 1 . 2 ]" 1
92 1 44 ILE QG 1 44 ILE MG 2.800 . 2.800 2.426 2.037 2.552 . 0 0 "[ . 1 . 2 ]" 1
93 1 44 ILE H 1 44 ILE HG13 3.400 . 3.500 2.485 2.297 3.542 0.042 21 0 "[ . 1 . 2 ]" 1
94 1 45 VAL H 1 45 VAL HA 2.800 . 2.800 2.807 2.786 2.838 0.038 15 0 "[ . 1 . 2 ]" 1
95 1 45 VAL HA 1 45 VAL HB 2.800 . 2.800 2.612 2.500 2.981 0.181 14 0 "[ . 1 . 2 ]" 1
96 1 46 THR H 1 46 THR HB 3.400 . 3.500 3.575 3.552 3.590 0.090 19 0 "[ . 1 . 2 ]" 1
97 1 47 ALA H 1 47 ALA HA 2.800 . 2.800 2.275 2.270 2.284 . 0 0 "[ . 1 . 2 ]" 1
98 1 47 ALA H 1 47 ALA MB 3.400 . 3.500 2.875 2.729 2.929 . 0 0 "[ . 1 . 2 ]" 1
99 1 48 GLY H 1 48 GLY QA 2.800 . 2.800 2.222 2.204 2.238 . 0 0 "[ . 1 . 2 ]" 1
100 1 51 LYS H 1 51 LYS QB 3.400 . 3.500 2.573 2.101 3.147 . 0 0 "[ . 1 . 2 ]" 1
101 1 51 LYS HA 1 51 LYS QE 6.000 . 6.000 4.648 2.992 5.521 . 0 0 "[ . 1 . 2 ]" 1
102 1 52 TYR H 1 52 TYR HB3 3.400 . 3.500 2.568 2.292 2.737 . 0 0 "[ . 1 . 2 ]" 1
103 1 52 TYR H 1 52 TYR HB2 3.400 . 3.500 2.552 2.329 3.008 . 0 0 "[ . 1 . 2 ]" 1
104 1 53 GLN HA 1 53 GLN QG 3.400 . 3.500 2.651 2.175 3.469 . 0 0 "[ . 1 . 2 ]" 1
105 1 54 GLU H 1 54 GLU QG 3.400 . 3.500 2.592 1.979 3.495 . 0 0 "[ . 1 . 2 ]" 1
106 1 54 GLU H 1 54 GLU QB 3.400 . 3.500 2.379 2.052 2.810 . 0 0 "[ . 1 . 2 ]" 1
107 1 55 ASN H 1 55 ASN QD 4.500 . 5.000 3.815 2.783 4.679 . 0 0 "[ . 1 . 2 ]" 1
108 1 57 TYR HB2 1 57 TYR QD 2.800 . 2.800 2.295 2.277 2.336 . 0 0 "[ . 1 . 2 ]" 1
109 1 57 TYR HB3 1 57 TYR QD 2.800 . 2.800 2.627 2.475 2.746 . 0 0 "[ . 1 . 2 ]" 1
110 1 57 TYR HB3 1 57 TYR QE 4.500 . 5.000 4.477 4.438 4.507 . 0 0 "[ . 1 . 2 ]" 1
111 1 57 TYR H 1 57 TYR QD 3.400 . 3.500 3.229 2.622 3.516 0.016 2 0 "[ . 1 . 2 ]" 1
112 1 57 TYR HA 1 57 TYR QD 2.800 . 2.800 2.407 1.992 2.798 . 0 0 "[ . 1 . 2 ]" 1
113 1 1 MET HA 1 2 TYR H 3.400 . 3.500 2.271 2.136 2.707 . 0 0 "[ . 1 . 2 ]" 1
114 1 1 MET QG 1 2 TYR H 4.500 . 5.000 3.538 2.753 4.805 . 0 0 "[ . 1 . 2 ]" 1
115 1 1 MET HA 1 2 TYR QD 4.500 . 5.000 3.785 3.397 4.690 . 0 0 "[ . 1 . 2 ]" 1
116 1 1 MET QG 1 34 ILE MD 4.500 . 5.000 2.438 1.793 3.290 0.007 7 0 "[ . 1 . 2 ]" 1
117 1 1 MET QG 1 34 ILE MG 4.500 . 5.000 4.285 3.469 5.013 0.013 17 0 "[ . 1 . 2 ]" 1
118 1 1 MET ME 1 34 ILE MD 4.500 . 5.000 3.095 2.157 4.117 . 0 0 "[ . 1 . 2 ]" 1
119 1 1 MET QG 1 39 ALA MB 4.500 . 5.000 3.139 1.866 3.850 . 0 0 "[ . 1 . 2 ]" 1
120 1 1 MET ME 1 40 TYR HA 4.500 . 5.000 4.455 3.820 5.009 0.009 7 0 "[ . 1 . 2 ]" 1
121 1 1 MET ME 1 52 TYR HA 3.400 . 3.500 2.459 1.863 3.505 0.005 20 0 "[ . 1 . 2 ]" 1
122 1 1 MET ME 1 52 TYR H 4.500 . 5.000 3.421 2.420 4.445 . 0 0 "[ . 1 . 2 ]" 1
123 1 2 TYR HA 1 3 LYS H 2.800 . 2.800 2.249 2.148 2.358 . 0 0 "[ . 1 . 2 ]" 1
124 1 2 TYR HB2 1 3 LYS H 4.500 . 5.000 4.147 3.952 4.451 . 0 0 "[ . 1 . 2 ]" 1
125 1 2 TYR HB3 1 3 LYS H 4.500 . 5.000 2.951 2.609 3.476 . 0 0 "[ . 1 . 2 ]" 1
126 1 2 TYR QD 1 3 LYS H 4.500 . 5.000 3.951 3.563 4.262 . 0 0 "[ . 1 . 2 ]" 1
127 1 2 TYR HA 1 3 LYS QB 4.500 . 5.000 4.119 4.064 4.165 . 0 0 "[ . 1 . 2 ]" 1
128 1 2 TYR HA 1 4 LYS H 4.500 . 5.000 4.047 3.738 4.280 . 0 0 "[ . 1 . 2 ]" 1
129 1 2 TYR HB3 1 4 LYS H 3.400 . 3.500 2.527 2.350 2.932 . 0 0 "[ . 1 . 2 ]" 1
130 1 2 TYR HB2 1 4 LYS H 4.500 . 5.000 3.958 3.525 4.337 . 0 0 "[ . 1 . 2 ]" 1
131 1 2 TYR QD 1 4 LYS H 4.500 . 5.000 3.965 3.411 4.964 . 0 0 "[ . 1 . 2 ]" 1
132 1 2 TYR HA 1 5 ASP H 6.000 . 6.000 4.755 4.549 4.977 . 0 0 "[ . 1 . 2 ]" 1
133 1 2 TYR HB3 1 5 ASP H 3.400 . 3.500 3.166 2.808 3.506 0.006 2 0 "[ . 1 . 2 ]" 1
134 1 2 TYR H 1 6 VAL MG2 6.000 . 6.000 4.377 3.842 4.908 . 0 0 "[ . 1 . 2 ]" 1
135 1 2 TYR HB3 1 32 GLU QG 6.000 . 6.000 4.913 4.322 5.382 . 0 0 "[ . 1 . 2 ]" 1
136 1 2 TYR QD 1 32 GLU QG 3.400 . 3.500 3.349 2.809 3.500 0.000 1 0 "[ . 1 . 2 ]" 1
137 1 2 TYR QD 1 32 GLU QB 4.500 . 5.000 4.108 2.819 4.553 . 0 0 "[ . 1 . 2 ]" 1
138 1 2 TYR QE 1 32 GLU QG 4.500 . 5.000 2.720 2.010 4.077 . 0 0 "[ . 1 . 2 ]" 1
139 1 2 TYR QE 1 32 GLU QB 4.500 . 5.000 3.505 2.152 4.192 . 0 0 "[ . 1 . 2 ]" 1
140 1 2 TYR QD 1 33 VAL MG1 4.500 . 5.000 3.788 3.200 4.369 . 0 0 "[ . 1 . 2 ]" 1
141 1 2 TYR QE 1 33 VAL MG2 2.800 . 2.800 2.693 2.395 2.811 0.011 2 0 "[ . 1 . 2 ]" 1
142 1 2 TYR QE 1 33 VAL MG1 4.500 . 5.000 4.134 3.620 4.569 . 0 0 "[ . 1 . 2 ]" 1
143 1 2 TYR HA 1 33 VAL MG2 4.500 . 5.000 3.526 2.943 3.819 . 0 0 "[ . 1 . 2 ]" 1
144 1 2 TYR HA 1 33 VAL HA 3.400 . 3.500 2.477 1.948 2.846 . 0 0 "[ . 1 . 2 ]" 1
145 1 2 TYR QE 1 33 VAL HA 4.500 . 5.000 4.745 4.410 4.941 . 0 0 "[ . 1 . 2 ]" 1
146 1 2 TYR HA 1 34 ILE H 4.500 . 5.000 3.355 3.048 3.750 . 0 0 "[ . 1 . 2 ]" 1
147 1 2 TYR QE 1 56 ALA MB 4.500 . 5.000 4.680 3.961 5.004 0.004 19 0 "[ . 1 . 2 ]" 1
148 1 3 LYS HA 1 4 LYS H 4.500 . 5.000 3.498 3.459 3.546 . 0 0 "[ . 1 . 2 ]" 1
149 1 3 LYS HB3 1 4 LYS H 4.500 . 5.000 2.828 2.525 3.031 . 0 0 "[ . 1 . 2 ]" 1
150 1 3 LYS HB2 1 4 LYS H 4.500 . 5.000 3.889 3.675 4.114 . 0 0 "[ . 1 . 2 ]" 1
151 1 3 LYS H 1 4 LYS H 3.400 . 3.500 2.668 2.517 2.765 . 0 0 "[ . 1 . 2 ]" 1
152 1 3 LYS HA 1 5 ASP H 4.500 . 5.000 4.184 3.649 4.499 . 0 0 "[ . 1 . 2 ]" 1
153 1 3 LYS HA 1 6 VAL H 4.500 . 5.000 3.423 3.172 3.754 . 0 0 "[ . 1 . 2 ]" 1
154 1 3 LYS HA 1 6 VAL MG2 3.400 . 3.500 2.171 1.951 2.521 . 0 0 "[ . 1 . 2 ]" 1
155 1 3 LYS HA 1 6 VAL HB 3.400 . 3.500 3.175 2.754 3.496 . 0 0 "[ . 1 . 2 ]" 1
156 1 3 LYS HA 1 7 ILE H 4.500 . 5.000 4.015 3.667 4.358 . 0 0 "[ . 1 . 2 ]" 1
157 1 3 LYS QG 1 27 VAL MG1 6.000 . 6.000 3.517 3.093 3.839 . 0 0 "[ . 1 . 2 ]" 1
158 1 3 LYS HE2 1 27 VAL MG1 4.500 . 5.000 3.722 2.589 4.995 . 0 0 "[ . 1 . 2 ]" 1
159 1 3 LYS HE3 1 27 VAL MG1 4.500 . 5.000 3.941 2.114 4.987 . 0 0 "[ . 1 . 2 ]" 1
160 1 3 LYS QE 1 7 ILE MD 4.500 . 5.000 2.408 1.798 3.491 0.002 20 0 "[ . 1 . 2 ]" 1
161 1 3 LYS QE 1 30 TRP H 4.500 . 5.000 3.904 2.866 5.012 0.012 20 0 "[ . 1 . 2 ]" 1
162 1 3 LYS HA 1 30 TRP HE3 4.500 . 5.000 3.627 3.049 4.059 . 0 0 "[ . 1 . 2 ]" 1
163 1 3 LYS QE 1 30 TRP HE3 4.500 . 5.000 3.492 2.121 4.707 . 0 0 "[ . 1 . 2 ]" 1
164 1 3 LYS QD 1 30 TRP HB3 4.500 . 5.000 3.456 2.019 4.467 . 0 0 "[ . 1 . 2 ]" 1
165 1 3 LYS QD 1 30 TRP HB2 4.500 . 5.000 2.867 1.895 3.696 . 0 0 "[ . 1 . 2 ]" 1
166 1 3 LYS QG 1 30 TRP QB 4.500 . 5.000 2.277 1.837 3.479 . 0 0 "[ . 1 . 2 ]" 1
167 1 3 LYS QE 1 30 TRP HB3 4.500 . 5.000 3.781 2.743 4.966 . 0 0 "[ . 1 . 2 ]" 1
168 1 3 LYS QE 1 30 TRP HB2 4.500 . 5.000 2.717 1.978 3.939 . 0 0 "[ . 1 . 2 ]" 1
169 1 3 LYS H 1 32 GLU HA 4.500 . 5.000 3.757 3.534 4.038 . 0 0 "[ . 1 . 2 ]" 1
170 1 3 LYS H 1 32 GLU QB 6.000 . 6.000 5.092 4.756 5.412 . 0 0 "[ . 1 . 2 ]" 1
171 1 3 LYS H 1 32 GLU QG 6.000 . 6.000 5.056 4.711 5.438 . 0 0 "[ . 1 . 2 ]" 1
172 1 3 LYS H 1 33 VAL HA 4.500 . 5.000 3.396 2.271 3.788 . 0 0 "[ . 1 . 2 ]" 1
173 1 3 LYS H 1 33 VAL MG2 4.500 . 5.000 4.729 4.040 5.006 0.006 8 0 "[ . 1 . 2 ]" 1
174 1 3 LYS H 1 34 ILE MG 3.400 . 3.500 3.428 3.119 3.505 0.005 20 0 "[ . 1 . 2 ]" 1
175 1 3 LYS HA 1 34 ILE H 6.000 . 6.000 4.334 3.920 4.740 . 0 0 "[ . 1 . 2 ]" 1
176 1 3 LYS HA 1 34 ILE MD 4.500 . 5.000 4.199 3.749 4.513 . 0 0 "[ . 1 . 2 ]" 1
177 1 3 LYS HA 1 34 ILE MG 2.800 . 2.800 2.374 2.061 2.713 . 0 0 "[ . 1 . 2 ]" 1
178 1 3 LYS H 1 34 ILE H 6.000 . 6.000 3.659 3.037 3.991 . 0 0 "[ . 1 . 2 ]" 1
179 1 3 LYS QB 1 34 ILE MG 3.400 . 3.500 2.784 2.399 3.199 . 0 0 "[ . 1 . 2 ]" 1
180 1 3 LYS HA 1 42 LEU MD1 4.500 . 5.000 4.909 4.651 5.013 0.013 15 0 "[ . 1 . 2 ]" 1
181 1 4 LYS QG 1 5 ASP H 4.500 . 5.000 3.944 3.564 4.320 . 0 0 "[ . 1 . 2 ]" 1
182 1 4 LYS H 1 5 ASP H 3.400 . 3.500 2.737 2.572 2.868 . 0 0 "[ . 1 . 2 ]" 1
183 1 4 LYS H 1 6 VAL H 4.500 . 5.000 4.405 4.209 4.568 . 0 0 "[ . 1 . 2 ]" 1
184 1 4 LYS H 1 7 ILE MD 6.000 . 6.000 4.975 4.355 6.014 0.014 4 0 "[ . 1 . 2 ]" 1
185 1 4 LYS HA 1 7 ILE H 4.500 . 5.000 3.840 3.569 4.165 . 0 0 "[ . 1 . 2 ]" 1
186 1 4 LYS HA 1 8 ASP H 4.500 . 5.000 4.337 4.012 4.726 . 0 0 "[ . 1 . 2 ]" 1
187 1 4 LYS H 1 32 GLU QG 6.000 . 6.000 5.548 5.055 5.995 . 0 0 "[ . 1 . 2 ]" 1
188 1 4 LYS H 1 34 ILE MG 6.000 . 6.000 5.052 4.829 5.267 . 0 0 "[ . 1 . 2 ]" 1
189 1 5 ASP HA 1 6 VAL H 4.500 . 5.000 3.562 3.550 3.570 . 0 0 "[ . 1 . 2 ]" 1
190 1 5 ASP H 1 6 VAL MG2 4.500 . 5.000 3.746 3.486 3.896 . 0 0 "[ . 1 . 2 ]" 1
191 1 5 ASP HB3 1 6 VAL H 4.500 . 5.000 2.822 2.327 3.665 . 0 0 "[ . 1 . 2 ]" 1
192 1 5 ASP HB2 1 6 VAL H 4.500 . 5.000 3.066 2.447 3.754 . 0 0 "[ . 1 . 2 ]" 1
193 1 5 ASP QB 1 6 VAL MG2 4.500 . 5.000 3.038 2.870 3.209 . 0 0 "[ . 1 . 2 ]" 1
194 1 5 ASP H 1 6 VAL H 2.800 . 2.800 2.695 2.457 2.806 0.006 4 0 "[ . 1 . 2 ]" 1
195 1 5 ASP QB 1 6 VAL HA 6.000 . 6.000 3.806 3.710 4.017 . 0 0 "[ . 1 . 2 ]" 1
196 1 5 ASP H 1 7 ILE H 4.500 . 5.000 4.251 4.002 4.492 . 0 0 "[ . 1 . 2 ]" 1
197 1 5 ASP HA 1 8 ASP H 3.400 . 3.500 3.478 3.306 3.510 0.010 19 0 "[ . 1 . 2 ]" 1
198 1 5 ASP H 1 8 ASP H 4.500 . 5.000 4.686 4.528 4.789 . 0 0 "[ . 1 . 2 ]" 1
199 1 5 ASP HA 1 8 ASP HB3 3.400 . 3.500 3.493 3.421 3.513 0.013 20 0 "[ . 1 . 2 ]" 1
200 1 5 ASP HA 1 8 ASP HB2 3.400 . 3.500 2.692 2.379 2.956 . 0 0 "[ . 1 . 2 ]" 1
201 1 5 ASP HA 1 9 HIS H 4.500 . 5.000 4.368 4.030 4.577 . 0 0 "[ . 1 . 2 ]" 1
202 1 5 ASP HB3 1 50 LEU MD2 4.500 . 5.000 2.654 1.970 3.585 . 0 0 "[ . 1 . 2 ]" 1
203 1 6 VAL HB 1 7 ILE H 3.400 . 3.500 2.376 2.198 2.649 . 0 0 "[ . 1 . 2 ]" 1
204 1 6 VAL MG2 1 7 ILE H 4.500 . 5.000 3.449 3.392 3.525 . 0 0 "[ . 1 . 2 ]" 1
205 1 6 VAL H 1 7 ILE HA 6.000 . 6.000 5.407 5.334 5.467 . 0 0 "[ . 1 . 2 ]" 1
206 1 6 VAL HA 1 7 ILE H 4.500 . 5.000 3.558 3.531 3.574 . 0 0 "[ . 1 . 2 ]" 1
207 1 6 VAL H 1 7 ILE HB 4.500 . 5.000 4.969 4.903 5.007 0.007 10 0 "[ . 1 . 2 ]" 1
208 1 6 VAL MG2 1 7 ILE HA 6.000 . 6.000 5.265 5.244 5.287 . 0 0 "[ . 1 . 2 ]" 1
209 1 6 VAL H 1 7 ILE H 3.400 . 3.500 2.844 2.740 2.933 . 0 0 "[ . 1 . 2 ]" 1
210 1 6 VAL HB 1 7 ILE HA 6.000 . 6.000 3.973 3.931 4.030 . 0 0 "[ . 1 . 2 ]" 1
211 1 6 VAL MG1 1 7 ILE HA 4.500 . 5.000 3.847 3.736 3.960 . 0 0 "[ . 1 . 2 ]" 1
212 1 6 VAL HB 1 8 ASP H 4.500 . 5.000 4.721 4.531 4.975 . 0 0 "[ . 1 . 2 ]" 1
213 1 6 VAL HA 1 8 ASP H 4.500 . 5.000 4.181 4.031 4.432 . 0 0 "[ . 1 . 2 ]" 1
214 1 6 VAL H 1 8 ASP H 4.500 . 5.000 4.017 3.894 4.145 . 0 0 "[ . 1 . 2 ]" 1
215 1 6 VAL HA 1 9 HIS H 3.400 . 3.500 3.379 3.266 3.501 0.001 7 0 "[ . 1 . 2 ]" 1
216 1 6 VAL HB 1 9 HIS H 6.000 . 6.000 5.199 5.133 5.320 . 0 0 "[ . 1 . 2 ]" 1
217 1 6 VAL HA 1 9 HIS HB3 4.500 . 5.000 2.682 2.451 2.863 . 0 0 "[ . 1 . 2 ]" 1
218 1 6 VAL HA 1 9 HIS HB2 4.500 . 5.000 3.814 3.578 4.159 . 0 0 "[ . 1 . 2 ]" 1
219 1 6 VAL HA 1 10 PHE QD 3.400 . 3.500 3.334 3.064 3.508 0.008 7 0 "[ . 1 . 2 ]" 1
220 1 6 VAL HB 1 10 PHE QD 6.000 . 6.000 4.457 3.759 5.209 . 0 0 "[ . 1 . 2 ]" 1
221 1 6 VAL MG1 1 10 PHE HB2 4.500 . 5.000 3.681 3.424 4.062 . 0 0 "[ . 1 . 2 ]" 1
222 1 6 VAL MG1 1 13 GLN HA 6.000 . 6.000 5.668 5.255 6.004 0.004 7 0 "[ . 1 . 2 ]" 1
223 1 6 VAL MG1 1 27 VAL MG1 6.000 . 6.000 4.105 3.876 4.300 . 0 0 "[ . 1 . 2 ]" 1
224 1 6 VAL H 1 34 ILE MG 4.500 . 5.000 4.491 4.133 5.004 0.004 15 0 "[ . 1 . 2 ]" 1
225 1 6 VAL HB 1 34 ILE MG 4.500 . 5.000 3.673 3.324 4.210 . 0 0 "[ . 1 . 2 ]" 1
226 1 6 VAL MG1 1 34 ILE MG 4.500 . 5.000 3.367 2.986 3.862 . 0 0 "[ . 1 . 2 ]" 1
227 1 6 VAL MG2 1 34 ILE MG 3.400 . 3.500 2.277 1.862 2.771 . 0 0 "[ . 1 . 2 ]" 1
228 1 6 VAL MG1 1 34 ILE MD 3.400 . 3.500 3.373 3.089 3.514 0.014 7 0 "[ . 1 . 2 ]" 1
229 1 6 VAL MG2 1 34 ILE MD 2.800 . 2.800 2.098 1.899 2.394 . 0 0 "[ . 1 . 2 ]" 1
230 1 6 VAL MG1 1 42 LEU H 6.000 . 6.000 5.870 5.524 6.012 0.012 3 0 "[ . 1 . 2 ]" 1
231 1 6 VAL HA 1 50 LEU MD1 2.800 . 2.800 2.704 2.298 2.815 0.015 20 0 "[ . 1 . 2 ]" 1
232 1 7 ILE HA 1 8 ASP H 4.500 . 5.000 3.493 3.464 3.524 . 0 0 "[ . 1 . 2 ]" 1
233 1 7 ILE HB 1 8 ASP H 3.400 . 3.500 2.892 2.711 3.074 . 0 0 "[ . 1 . 2 ]" 1
234 1 7 ILE MG 1 8 ASP H 3.400 . 3.500 3.528 3.519 3.538 0.038 17 0 "[ . 1 . 2 ]" 1
235 1 7 ILE H 1 8 ASP QB 6.000 . 6.000 4.355 4.251 4.424 . 0 0 "[ . 1 . 2 ]" 1
236 1 7 ILE QG 1 8 ASP H 6.000 . 6.000 4.171 4.022 4.641 . 0 0 "[ . 1 . 2 ]" 1
237 1 7 ILE H 1 8 ASP H 3.400 . 3.500 2.652 2.529 2.720 . 0 0 "[ . 1 . 2 ]" 1
238 1 7 ILE MG 1 8 ASP HA 3.400 . 3.500 3.414 3.353 3.476 . 0 0 "[ . 1 . 2 ]" 1
239 1 7 ILE HA 1 8 ASP HA 6.000 . 6.000 4.720 4.711 4.727 . 0 0 "[ . 1 . 2 ]" 1
240 1 7 ILE HA 1 9 HIS H 4.500 . 5.000 4.077 4.024 4.167 . 0 0 "[ . 1 . 2 ]" 1
241 1 7 ILE H 1 9 HIS H 4.500 . 5.000 4.011 3.829 4.124 . 0 0 "[ . 1 . 2 ]" 1
242 1 7 ILE HB 1 9 HIS H 6.000 . 6.000 4.990 4.816 5.131 . 0 0 "[ . 1 . 2 ]" 1
243 1 7 ILE HA 1 10 PHE H 4.500 . 5.000 3.343 3.185 3.428 . 0 0 "[ . 1 . 2 ]" 1
244 1 7 ILE HA 1 10 PHE QD 4.500 . 5.000 4.068 3.846 4.424 . 0 0 "[ . 1 . 2 ]" 1
245 1 7 ILE HA 1 10 PHE QE 6.000 . 6.000 6.008 5.989 6.021 0.021 21 0 "[ . 1 . 2 ]" 1
246 1 7 ILE H 1 10 PHE QD 6.000 . 6.000 4.914 4.485 5.360 . 0 0 "[ . 1 . 2 ]" 1
247 1 7 ILE HA 1 10 PHE HB2 4.500 . 5.000 2.798 2.544 2.907 . 0 0 "[ . 1 . 2 ]" 1
248 1 7 ILE HA 1 10 PHE HB3 4.500 . 5.000 4.317 4.116 4.505 . 0 0 "[ . 1 . 2 ]" 1
249 1 7 ILE HA 1 10 PHE HA 6.000 . 6.000 5.495 5.233 5.625 . 0 0 "[ . 1 . 2 ]" 1
250 1 7 ILE HA 1 11 GLY H 4.500 . 5.000 3.311 2.819 3.549 . 0 0 "[ . 1 . 2 ]" 1
251 1 7 ILE MG 1 11 GLY H 4.500 . 5.000 3.565 3.236 3.726 . 0 0 "[ . 1 . 2 ]" 1
252 1 7 ILE MG 1 12 THR H 4.500 . 5.000 4.141 3.703 4.548 . 0 0 "[ . 1 . 2 ]" 1
253 1 7 ILE HA 1 12 THR H 6.000 . 6.000 4.515 3.998 5.042 . 0 0 "[ . 1 . 2 ]" 1
254 1 7 ILE MD 1 13 GLN HE21 6.000 . 6.000 4.640 2.904 5.891 . 0 0 "[ . 1 . 2 ]" 1
255 1 7 ILE MD 1 13 GLN HE22 6.000 . 6.000 4.952 2.996 5.964 . 0 0 "[ . 1 . 2 ]" 1
256 1 7 ILE MD 1 13 GLN QG 4.500 . 5.000 3.643 2.102 5.009 0.009 3 0 "[ . 1 . 2 ]" 1
257 1 7 ILE HA 1 13 GLN HA 4.500 . 5.000 4.544 4.228 5.005 0.005 15 0 "[ . 1 . 2 ]" 1
258 1 7 ILE HA 1 16 VAL MG2 3.400 . 3.500 3.090 2.686 3.374 . 0 0 "[ . 1 . 2 ]" 1
259 1 7 ILE MD 1 27 VAL MG1 3.400 . 3.500 3.094 2.266 3.509 0.009 19 0 "[ . 1 . 2 ]" 1
260 1 8 ASP H 1 9 HIS HA 4.500 . 5.000 5.052 5.042 5.062 0.062 21 0 "[ . 1 . 2 ]" 1
261 1 8 ASP H 1 9 HIS HB2 6.000 . 6.000 4.940 4.873 5.045 . 0 0 "[ . 1 . 2 ]" 1
262 1 8 ASP H 1 9 HIS HB3 6.000 . 6.000 4.523 4.453 4.573 . 0 0 "[ . 1 . 2 ]" 1
263 1 8 ASP HB3 1 9 HIS H 3.400 . 3.500 3.258 3.100 3.450 . 0 0 "[ . 1 . 2 ]" 1
264 1 8 ASP HB2 1 9 HIS H 3.400 . 3.500 3.451 3.263 3.511 0.011 9 0 "[ . 1 . 2 ]" 1
265 1 8 ASP H 1 9 HIS H 3.400 . 3.500 2.402 2.379 2.424 . 0 0 "[ . 1 . 2 ]" 1
266 1 8 ASP HA 1 9 HIS QB 6.000 . 6.000 5.151 5.142 5.163 . 0 0 "[ . 1 . 2 ]" 1
267 1 8 ASP H 1 10 PHE H 4.500 . 5.000 3.882 3.772 3.952 . 0 0 "[ . 1 . 2 ]" 1
268 1 8 ASP HA 1 11 GLY H 4.500 . 5.000 3.659 3.439 3.974 . 0 0 "[ . 1 . 2 ]" 1
269 1 8 ASP HA 1 11 GLY QA 6.000 . 6.000 3.711 3.517 3.959 . 0 0 "[ . 1 . 2 ]" 1
270 1 9 HIS HD2 1 10 PHE H 4.500 . 5.000 3.810 3.553 4.944 . 0 0 "[ . 1 . 2 ]" 1
271 1 9 HIS HD2 1 10 PHE QD 3.400 . 3.500 2.905 2.162 3.344 . 0 0 "[ . 1 . 2 ]" 1
272 1 9 HIS QB 1 10 PHE QD 4.500 . 5.000 2.846 2.332 3.204 . 0 0 "[ . 1 . 2 ]" 1
273 1 9 HIS HD2 1 10 PHE QE 3.400 . 3.500 3.216 2.189 3.505 0.005 18 0 "[ . 1 . 2 ]" 1
274 1 9 HIS HD2 1 10 PHE HZ 4.500 . 5.000 4.377 4.099 4.932 . 0 0 "[ . 1 . 2 ]" 1
275 1 9 HIS QB 1 10 PHE HA 6.000 . 6.000 4.407 4.362 4.464 . 0 0 "[ . 1 . 2 ]" 1
276 1 9 HIS H 1 10 PHE H 3.400 . 3.500 2.308 2.236 2.335 . 0 0 "[ . 1 . 2 ]" 1
277 1 9 HIS HA 1 10 PHE QD 6.000 . 6.000 4.937 4.208 5.403 . 0 0 "[ . 1 . 2 ]" 1
278 1 9 HIS H 1 10 PHE HA 4.500 . 5.000 5.004 4.934 5.025 0.025 9 0 "[ . 1 . 2 ]" 1
279 1 9 HIS HD2 1 10 PHE HA 6.000 . 6.000 3.207 2.727 5.169 . 0 0 "[ . 1 . 2 ]" 1
280 1 9 HIS HA 1 11 GLY H 4.500 . 5.000 4.723 4.417 5.003 0.003 6 0 "[ . 1 . 2 ]" 1
281 1 9 HIS H 1 11 GLY H 4.500 . 5.000 3.809 3.619 4.076 . 0 0 "[ . 1 . 2 ]" 1
282 1 9 HIS HE1 1 46 THR HA 4.500 . 5.000 3.810 2.948 4.448 . 0 0 "[ . 1 . 2 ]" 1
283 1 9 HIS HE1 1 47 ALA MB 4.500 . 5.000 4.717 3.706 5.007 0.007 15 0 "[ . 1 . 2 ]" 1
284 1 9 HIS HD2 1 46 THR MG 3.400 . 3.500 2.621 1.829 2.967 . 0 0 "[ . 1 . 2 ]" 1
285 1 10 PHE HB2 1 11 GLY H 4.500 . 5.000 2.788 2.529 3.024 . 0 0 "[ . 1 . 2 ]" 1
286 1 10 PHE HB3 1 11 GLY H 4.500 . 5.000 3.503 3.243 3.742 . 0 0 "[ . 1 . 2 ]" 1
287 1 10 PHE HA 1 11 GLY H 4.500 . 5.000 3.523 3.480 3.561 . 0 0 "[ . 1 . 2 ]" 1
288 1 10 PHE H 1 11 GLY QA 4.500 . 5.000 4.166 4.117 4.210 . 0 0 "[ . 1 . 2 ]" 1
289 1 10 PHE QD 1 11 GLY H 4.500 . 5.000 4.366 4.173 4.508 . 0 0 "[ . 1 . 2 ]" 1
290 1 10 PHE H 1 11 GLY H 2.800 . 2.800 2.271 2.173 2.388 . 0 0 "[ . 1 . 2 ]" 1
291 1 10 PHE HA 1 11 GLY QA 6.000 . 6.000 4.263 4.246 4.285 . 0 0 "[ . 1 . 2 ]" 1
292 1 10 PHE HB3 1 12 THR H 4.500 . 5.000 2.849 2.513 3.072 . 0 0 "[ . 1 . 2 ]" 1
293 1 10 PHE HB2 1 12 THR H 4.500 . 5.000 3.452 3.032 3.895 . 0 0 "[ . 1 . 2 ]" 1
294 1 10 PHE QD 1 12 THR H 4.500 . 5.000 4.659 4.425 4.867 . 0 0 "[ . 1 . 2 ]" 1
295 1 10 PHE HB3 1 15 ALA H 6.000 . 6.000 4.442 4.094 4.890 . 0 0 "[ . 1 . 2 ]" 1
296 1 10 PHE HA 1 15 ALA MB 4.500 . 5.000 3.669 2.949 4.203 . 0 0 "[ . 1 . 2 ]" 1
297 1 10 PHE HB2 1 15 ALA MB 3.400 . 3.500 3.474 3.351 3.512 0.012 17 0 "[ . 1 . 2 ]" 1
298 1 10 PHE HB3 1 16 VAL H 4.500 . 5.000 3.373 2.875 4.001 . 0 0 "[ . 1 . 2 ]" 1
299 1 10 PHE HB2 1 16 VAL H 4.500 . 5.000 4.134 3.799 4.535 . 0 0 "[ . 1 . 2 ]" 1
300 1 10 PHE HZ 1 16 VAL HA 6.000 . 6.000 3.717 3.272 4.143 . 0 0 "[ . 1 . 2 ]" 1
301 1 10 PHE HZ 1 16 VAL MG1 6.000 . 6.000 3.211 2.808 3.492 . 0 0 "[ . 1 . 2 ]" 1
302 1 10 PHE HB3 1 16 VAL HA 4.500 . 5.000 4.223 3.875 4.549 . 0 0 "[ . 1 . 2 ]" 1
303 1 10 PHE QD 1 16 VAL HA 3.400 . 3.500 2.865 2.343 3.378 . 0 0 "[ . 1 . 2 ]" 1
304 1 10 PHE HA 1 16 VAL MG2 4.500 . 5.000 4.595 4.263 5.003 0.003 5 0 "[ . 1 . 2 ]" 1
305 1 10 PHE HA 1 16 VAL MG1 6.000 . 6.000 5.461 4.993 5.840 . 0 0 "[ . 1 . 2 ]" 1
306 1 10 PHE HB2 1 16 VAL MG2 3.400 . 3.500 2.430 2.167 2.813 . 0 0 "[ . 1 . 2 ]" 1
307 1 10 PHE QD 1 16 VAL H 3.400 . 3.500 3.350 2.965 3.525 0.025 18 0 "[ . 1 . 2 ]" 1
308 1 10 PHE HZ 1 19 ALA HA 6.000 . 6.000 5.556 5.083 6.001 0.001 6 0 "[ . 1 . 2 ]" 1
309 1 10 PHE HZ 1 19 ALA MB 3.400 . 3.500 2.739 2.294 3.129 . 0 0 "[ . 1 . 2 ]" 1
310 1 10 PHE HZ 1 20 LEU MD1 4.500 . 5.000 4.820 4.281 5.004 0.004 18 0 "[ . 1 . 2 ]" 1
311 1 10 PHE HZ 1 42 LEU HA 4.500 . 5.000 3.796 3.437 4.262 . 0 0 "[ . 1 . 2 ]" 1
312 1 10 PHE HZ 1 45 VAL HB 4.500 . 5.000 3.499 2.786 4.505 . 0 0 "[ . 1 . 2 ]" 1
313 1 10 PHE HZ 1 45 VAL HA 6.000 . 6.000 5.647 5.195 5.911 . 0 0 "[ . 1 . 2 ]" 1
314 1 10 PHE QE 1 46 THR HA 6.000 . 6.000 4.821 4.173 5.179 . 0 0 "[ . 1 . 2 ]" 1
315 1 10 PHE HZ 1 46 THR MG 2.800 . 2.800 2.758 2.496 2.814 0.014 14 0 "[ . 1 . 2 ]" 1
316 1 10 PHE HZ 1 46 THR HA 4.500 . 5.000 4.831 4.686 5.006 0.006 21 0 "[ . 1 . 2 ]" 1
317 1 11 GLY HA3 1 12 THR H 4.500 . 5.000 2.830 2.661 2.981 . 0 0 "[ . 1 . 2 ]" 1
318 1 11 GLY HA2 1 12 THR H 4.500 . 5.000 3.525 3.480 3.561 . 0 0 "[ . 1 . 2 ]" 1
319 1 11 GLY QA 1 12 THR MG 4.500 . 5.000 3.512 3.116 3.914 . 0 0 "[ . 1 . 2 ]" 1
320 1 11 GLY H 1 12 THR H 3.400 . 3.400 3.001 2.492 3.402 0.002 19 0 "[ . 1 . 2 ]" 1
321 1 11 GLY H 1 15 ALA MB 4.500 . 5.000 4.632 4.292 4.813 . 0 0 "[ . 1 . 2 ]" 1
322 1 11 GLY H 1 16 VAL MG2 6.000 . 6.000 4.569 4.368 4.807 . 0 0 "[ . 1 . 2 ]" 1
323 1 12 THR HA 1 13 GLN H 2.800 . 2.800 2.381 2.187 2.625 . 0 0 "[ . 1 . 2 ]" 1
324 1 12 THR HB 1 13 GLN H 3.400 . 3.500 2.590 2.027 3.170 . 0 0 "[ . 1 . 2 ]" 1
325 1 12 THR MG 1 13 GLN H 4.500 . 5.000 3.473 3.030 4.044 . 0 0 "[ . 1 . 2 ]" 1
326 1 12 THR H 1 13 GLN H 4.500 . 5.000 4.382 4.263 4.441 . 0 0 "[ . 1 . 2 ]" 1
327 1 12 THR HA 1 14 ARG H 4.500 . 5.000 4.567 4.279 4.933 . 0 0 "[ . 1 . 2 ]" 1
328 1 12 THR HB 1 14 ARG H 3.400 . 3.500 2.996 2.635 3.298 . 0 0 "[ . 1 . 2 ]" 1
329 1 12 THR HB 1 14 ARG QB 6.000 . 6.000 3.540 3.058 4.149 . 0 0 "[ . 1 . 2 ]" 1
330 1 13 GLN HA 1 14 ARG H 4.500 . 5.000 3.559 3.538 3.568 . 0 0 "[ . 1 . 2 ]" 1
331 1 13 GLN QG 1 14 ARG H 6.000 . 6.000 3.218 1.900 4.310 . 0 0 "[ . 1 . 2 ]" 1
332 1 13 GLN QB 1 14 ARG H 4.500 . 5.000 2.692 2.217 3.342 . 0 0 "[ . 1 . 2 ]" 1
333 1 13 GLN H 1 14 ARG H 3.400 . 3.500 2.702 2.416 2.963 . 0 0 "[ . 1 . 2 ]" 1
334 1 13 GLN HA 1 15 ALA H 4.500 . 5.000 4.055 3.940 4.249 . 0 0 "[ . 1 . 2 ]" 1
335 1 13 GLN HA 1 16 VAL H 3.400 . 3.500 3.458 3.367 3.510 0.010 5 0 "[ . 1 . 2 ]" 1
336 1 13 GLN HA 1 16 VAL MG1 4.500 . 5.000 4.661 4.480 4.811 . 0 0 "[ . 1 . 2 ]" 1
337 1 13 GLN HA 1 16 VAL MG2 3.400 . 3.500 2.013 1.942 2.180 . 0 0 "[ . 1 . 2 ]" 1
338 1 13 GLN HA 1 16 VAL HA 6.000 . 6.000 5.680 5.543 5.807 . 0 0 "[ . 1 . 2 ]" 1
339 1 13 GLN HA 1 17 ALA H 4.500 . 5.000 4.514 4.181 4.972 . 0 0 "[ . 1 . 2 ]" 1
340 1 13 GLN H 1 27 VAL MG1 6.000 . 6.000 4.654 4.168 5.501 . 0 0 "[ . 1 . 2 ]" 1
341 1 13 GLN HE21 1 27 VAL MG1 4.500 . 5.000 3.739 2.424 4.824 . 0 0 "[ . 1 . 2 ]" 1
342 1 13 GLN HE22 1 27 VAL MG1 4.500 . 5.000 4.454 2.175 5.002 0.002 6 0 "[ . 1 . 2 ]" 1
343 1 13 GLN HA 1 27 VAL MG1 3.400 . 3.500 2.331 1.960 3.081 . 0 0 "[ . 1 . 2 ]" 1
344 1 13 GLN HA 1 27 VAL MG2 4.500 . 5.000 3.822 3.483 4.270 . 0 0 "[ . 1 . 2 ]" 1
345 1 13 GLN HA 1 27 VAL HB 6.000 . 6.000 4.044 3.639 4.510 . 0 0 "[ . 1 . 2 ]" 1
346 1 13 GLN QG 1 27 VAL MG1 4.500 . 5.000 3.294 1.931 4.128 . 0 0 "[ . 1 . 2 ]" 1
347 1 13 GLN HB3 1 27 VAL MG1 4.500 . 5.000 2.811 2.242 4.045 . 0 0 "[ . 1 . 2 ]" 1
348 1 13 GLN QE 1 27 VAL MG2 6.000 . 6.000 4.751 3.612 5.502 . 0 0 "[ . 1 . 2 ]" 1
349 1 13 GLN HE22 1 28 SER HA 4.500 . 5.000 3.227 2.001 4.448 . 0 0 "[ . 1 . 2 ]" 1
350 1 14 ARG H 1 15 ALA HA 6.000 . 6.000 5.380 5.267 5.493 . 0 0 "[ . 1 . 2 ]" 1
351 1 14 ARG H 1 16 VAL H 6.000 . 6.000 4.549 4.258 4.730 . 0 0 "[ . 1 . 2 ]" 1
352 1 14 ARG HA 1 16 VAL H 6.000 . 6.000 4.541 4.171 4.723 . 0 0 "[ . 1 . 2 ]" 1
353 1 14 ARG H 1 17 ALA H 6.000 . 6.000 4.966 4.718 5.108 . 0 0 "[ . 1 . 2 ]" 1
354 1 14 ARG H 1 24 ASP HA 4.500 . 5.000 4.975 4.745 5.007 0.007 13 0 "[ . 1 . 2 ]" 1
355 1 14 ARG HA 1 27 VAL MG1 6.000 . 6.000 5.111 4.852 5.657 . 0 0 "[ . 1 . 2 ]" 1
356 1 15 ALA HA 1 16 VAL H 4.500 . 5.000 3.552 3.510 3.566 . 0 0 "[ . 1 . 2 ]" 1
357 1 15 ALA H 1 16 VAL H 2.800 . 2.800 2.739 2.596 2.801 0.001 4 0 "[ . 1 . 2 ]" 1
358 1 16 VAL H 1 17 ALA HA 6.000 . 6.000 5.294 5.031 5.391 . 0 0 "[ . 1 . 2 ]" 1
359 1 16 VAL H 1 17 ALA H 2.800 . 2.800 2.698 2.374 2.810 0.010 9 0 "[ . 1 . 2 ]" 1
360 1 16 VAL HA 1 18 LYS H 4.500 . 5.000 4.114 3.901 4.340 . 0 0 "[ . 1 . 2 ]" 1
361 1 16 VAL HB 1 18 LYS H 4.500 . 5.000 4.928 4.757 5.014 0.014 5 0 "[ . 1 . 2 ]" 1
362 1 16 VAL MG2 1 18 LYS H 6.000 . 6.000 4.955 4.786 5.082 . 0 0 "[ . 1 . 2 ]" 1
363 1 16 VAL H 1 18 LYS H 4.500 . 5.000 4.082 3.852 4.205 . 0 0 "[ . 1 . 2 ]" 1
364 1 16 VAL MG1 1 27 VAL MG1 3.400 . 3.500 3.072 2.704 3.306 . 0 0 "[ . 1 . 2 ]" 1
365 1 16 VAL H 1 27 VAL MG1 4.500 . 5.000 3.998 3.734 4.236 . 0 0 "[ . 1 . 2 ]" 1
366 1 16 VAL H 1 27 VAL MG2 6.000 . 6.000 4.026 3.687 4.359 . 0 0 "[ . 1 . 2 ]" 1
367 1 16 VAL HA 1 27 VAL MG1 4.500 . 5.000 4.910 4.678 5.007 0.007 18 0 "[ . 1 . 2 ]" 1
368 1 16 VAL MG2 1 27 VAL MG1 3.400 . 3.500 2.233 1.964 2.443 . 0 0 "[ . 1 . 2 ]" 1
369 1 17 ALA HA 1 18 LYS H 4.500 . 5.000 3.493 3.467 3.533 . 0 0 "[ . 1 . 2 ]" 1
370 1 17 ALA H 1 18 LYS H 3.400 . 3.500 2.620 2.434 2.760 . 0 0 "[ . 1 . 2 ]" 1
371 1 17 ALA HA 1 20 LEU MD1 4.500 . 5.000 3.737 3.037 4.433 . 0 0 "[ . 1 . 2 ]" 1
372 1 17 ALA HA 1 20 LEU H 4.500 . 5.000 3.745 3.301 4.052 . 0 0 "[ . 1 . 2 ]" 1
373 1 17 ALA HA 1 21 GLY H 4.500 . 5.000 3.606 3.312 3.937 . 0 0 "[ . 1 . 2 ]" 1
374 1 17 ALA HA 1 22 ILE H 3.400 . 3.500 2.840 2.605 3.216 . 0 0 "[ . 1 . 2 ]" 1
375 1 17 ALA HA 1 22 ILE MD 3.400 . 3.500 3.083 2.918 3.295 . 0 0 "[ . 1 . 2 ]" 1
376 1 17 ALA HA 1 22 ILE HB 4.500 . 5.000 4.462 4.320 4.742 . 0 0 "[ . 1 . 2 ]" 1
377 1 17 ALA HA 1 22 ILE HG13 4.500 . 5.000 2.096 1.987 2.451 . 0 0 "[ . 1 . 2 ]" 1
378 1 17 ALA HA 1 22 ILE MG 4.500 . 5.000 4.288 4.127 4.592 . 0 0 "[ . 1 . 2 ]" 1
379 1 17 ALA HA 1 23 SER H 6.000 . 6.000 4.991 3.374 5.402 . 0 0 "[ . 1 . 2 ]" 1
380 1 17 ALA MB 1 24 ASP H 4.500 . 5.000 3.320 2.963 3.629 . 0 0 "[ . 1 . 2 ]" 1
381 1 17 ALA H 1 24 ASP HA 4.500 . 5.000 4.506 3.971 4.937 . 0 0 "[ . 1 . 2 ]" 1
382 1 17 ALA HA 1 26 ALA MB 6.000 . 6.000 4.871 4.461 5.302 . 0 0 "[ . 1 . 2 ]" 1
383 1 17 ALA MB 1 27 VAL MG1 4.500 . 5.000 4.088 3.910 4.322 . 0 0 "[ . 1 . 2 ]" 1
384 1 17 ALA H 1 27 VAL MG1 4.500 . 5.000 3.912 3.680 4.235 . 0 0 "[ . 1 . 2 ]" 1
385 1 17 ALA H 1 27 VAL MG2 3.400 . 3.500 2.567 2.220 3.005 . 0 0 "[ . 1 . 2 ]" 1
386 1 17 ALA HA 1 27 VAL MG1 4.500 . 5.000 4.921 4.793 5.004 0.004 19 0 "[ . 1 . 2 ]" 1
387 1 17 ALA HA 1 27 VAL MG2 3.400 . 3.500 2.846 2.617 3.020 . 0 0 "[ . 1 . 2 ]" 1
388 1 17 ALA MB 1 27 VAL MG2 2.800 . 2.800 2.219 1.891 2.512 . 0 0 "[ . 1 . 2 ]" 1
389 1 18 LYS QG 1 19 ALA H 4.500 . 5.000 4.228 2.135 4.841 . 0 0 "[ . 1 . 2 ]" 1
390 1 18 LYS H 1 19 ALA H 2.800 . 2.800 2.519 2.304 2.800 0.000 17 0 "[ . 1 . 2 ]" 1
391 1 18 LYS QB 1 20 LEU H 6.000 . 6.000 5.077 4.530 5.819 . 0 0 "[ . 1 . 2 ]" 1
392 1 18 LYS H 1 20 LEU H 4.500 . 5.000 4.284 3.896 4.629 . 0 0 "[ . 1 . 2 ]" 1
393 1 18 LYS HA 1 20 LEU H 4.500 . 5.000 4.680 4.398 4.927 . 0 0 "[ . 1 . 2 ]" 1
394 1 18 LYS H 1 27 VAL MG2 6.000 . 6.000 4.676 4.397 5.033 . 0 0 "[ . 1 . 2 ]" 1
395 1 19 ALA MB 1 20 LEU H 3.400 . 3.500 2.534 2.328 2.754 . 0 0 "[ . 1 . 2 ]" 1
396 1 19 ALA HA 1 21 GLY H 4.500 . 5.000 4.524 4.303 4.689 . 0 0 "[ . 1 . 2 ]" 1
397 1 20 LEU MD1 1 21 GLY H 6.000 . 6.000 4.455 3.334 4.992 . 0 0 "[ . 1 . 2 ]" 1
398 1 20 LEU HA 1 21 GLY H 3.400 . 3.500 3.494 3.461 3.507 0.007 4 0 "[ . 1 . 2 ]" 1
399 1 20 LEU H 1 21 GLY H 2.800 . 2.800 2.364 2.150 2.414 . 0 0 "[ . 1 . 2 ]" 1
400 1 20 LEU H 1 22 ILE MD 4.500 . 5.000 4.772 4.528 5.006 0.006 9 0 "[ . 1 . 2 ]" 1
401 1 20 LEU H 1 22 ILE H 4.500 . 5.000 3.899 3.567 4.348 . 0 0 "[ . 1 . 2 ]" 1
402 1 20 LEU H 1 22 ILE MG 6.000 . 6.000 5.081 4.812 5.564 . 0 0 "[ . 1 . 2 ]" 1
403 1 20 LEU MD1 1 22 ILE MG 3.400 . 3.500 3.393 3.215 3.511 0.011 4 0 "[ . 1 . 2 ]" 1
404 1 20 LEU MD1 1 34 ILE MG 4.500 . 5.000 4.490 4.311 5.001 0.001 14 0 "[ . 1 . 2 ]" 1
405 1 20 LEU MD1 1 27 VAL MG1 4.500 . 5.000 4.410 3.901 4.756 . 0 0 "[ . 1 . 2 ]" 1
406 1 20 LEU MD1 1 30 TRP HE1 4.500 . 5.000 4.552 4.263 4.927 . 0 0 "[ . 1 . 2 ]" 1
407 1 20 LEU MD1 1 30 TRP HZ2 2.800 . 2.800 2.287 1.993 2.544 . 0 0 "[ . 1 . 2 ]" 1
408 1 20 LEU MD1 1 38 ASP HA 4.500 . 5.000 3.145 2.333 3.881 . 0 0 "[ . 1 . 2 ]" 1
409 1 20 LEU MD1 1 38 ASP HB3 4.500 . 5.000 2.791 2.004 3.709 . 0 0 "[ . 1 . 2 ]" 1
410 1 20 LEU MD1 1 38 ASP HB2 4.500 . 5.000 4.140 3.438 4.824 . 0 0 "[ . 1 . 2 ]" 1
411 1 20 LEU MD1 1 42 LEU H 4.500 . 5.000 4.432 3.650 4.847 . 0 0 "[ . 1 . 2 ]" 1
412 1 20 LEU H 1 42 LEU MD2 4.500 . 5.000 4.733 4.062 5.011 0.011 15 0 "[ . 1 . 2 ]" 1
413 1 20 LEU MD1 1 42 LEU HA 4.500 . 5.000 4.313 3.722 5.008 0.008 15 0 "[ . 1 . 2 ]" 1
414 1 21 GLY H 1 22 ILE MG 4.500 . 5.000 4.102 3.894 4.583 . 0 0 "[ . 1 . 2 ]" 1
415 1 21 GLY H 1 22 ILE H 2.800 . 2.800 2.190 1.995 2.508 . 0 0 "[ . 1 . 2 ]" 1
416 1 22 ILE HB 1 23 SER H 2.800 . 2.800 1.989 1.943 2.050 . 0 0 "[ . 1 . 2 ]" 1
417 1 22 ILE MG 1 23 SER H 3.400 . 3.500 3.500 3.442 3.558 0.058 4 0 "[ . 1 . 2 ]" 1
418 1 22 ILE MD 1 23 SER H 4.500 . 5.000 3.775 2.861 3.931 . 0 0 "[ . 1 . 2 ]" 1
419 1 22 ILE HA 1 23 SER H 3.400 . 3.500 2.641 2.558 3.487 . 0 0 "[ . 1 . 2 ]" 1
420 1 22 ILE HB 1 23 SER HA 6.000 . 6.000 4.538 4.417 4.567 . 0 0 "[ . 1 . 2 ]" 1
421 1 22 ILE H 1 23 SER H 6.000 . 6.000 4.391 3.159 4.539 . 0 0 "[ . 1 . 2 ]" 1
422 1 22 ILE QG 1 25 ALA H 6.000 . 6.000 5.933 5.827 6.019 0.019 4 0 "[ . 1 . 2 ]" 1
423 1 22 ILE MD 1 26 ALA MB 2.800 . 2.800 1.978 1.799 2.269 0.001 21 0 "[ . 1 . 2 ]" 1
424 1 22 ILE MG 1 26 ALA MB 4.500 . 5.000 3.132 2.809 3.594 . 0 0 "[ . 1 . 2 ]" 1
425 1 22 ILE QG 1 27 VAL H 6.000 . 6.000 4.059 3.662 4.340 . 0 0 "[ . 1 . 2 ]" 1
426 1 22 ILE MD 1 27 VAL H 4.500 . 5.000 3.126 2.711 3.569 . 0 0 "[ . 1 . 2 ]" 1
427 1 22 ILE MG 1 27 VAL MG2 4.500 . 5.000 4.436 4.228 4.682 . 0 0 "[ . 1 . 2 ]" 1
428 1 22 ILE QG 1 27 VAL MG2 4.500 . 5.000 2.590 2.351 2.818 . 0 0 "[ . 1 . 2 ]" 1
429 1 22 ILE MD 1 27 VAL MG1 6.000 . 6.000 3.843 3.648 4.094 . 0 0 "[ . 1 . 2 ]" 1
430 1 22 ILE MG 1 30 TRP HE1 6.000 . 6.000 4.729 4.265 5.099 . 0 0 "[ . 1 . 2 ]" 1
431 1 22 ILE MG 1 30 TRP HZ2 4.500 . 5.000 4.041 3.674 4.332 . 0 0 "[ . 1 . 2 ]" 1
432 1 22 ILE MD 1 30 TRP HE1 3.400 . 3.500 3.238 3.033 3.512 0.012 7 0 "[ . 1 . 2 ]" 1
433 1 23 SER HA 1 24 ASP H 2.800 . 2.800 2.388 2.276 2.554 . 0 0 "[ . 1 . 2 ]" 1
434 1 23 SER QB 1 24 ASP H 3.400 . 3.500 2.619 2.098 3.336 . 0 0 "[ . 1 . 2 ]" 1
435 1 23 SER HA 1 24 ASP QB 4.500 . 5.000 4.494 4.177 4.758 . 0 0 "[ . 1 . 2 ]" 1
436 1 23 SER H 1 24 ASP H 4.500 . 5.000 4.560 4.271 4.609 . 0 0 "[ . 1 . 2 ]" 1
437 1 23 SER HA 1 25 ALA H 4.500 . 5.000 4.176 3.936 4.326 . 0 0 "[ . 1 . 2 ]" 1
438 1 23 SER QB 1 25 ALA H 3.400 . 3.500 2.615 2.198 3.195 . 0 0 "[ . 1 . 2 ]" 1
439 1 23 SER H 1 26 ALA MB 3.400 . 3.500 2.748 2.507 2.974 . 0 0 "[ . 1 . 2 ]" 1
440 1 23 SER QB 1 26 ALA H 4.500 . 5.000 3.035 2.495 3.849 . 0 0 "[ . 1 . 2 ]" 1
441 1 23 SER HA 1 26 ALA MB 4.500 . 5.000 4.605 4.377 4.825 . 0 0 "[ . 1 . 2 ]" 1
442 1 23 SER HB2 1 26 ALA MB 6.000 . 6.000 3.817 2.887 4.813 . 0 0 "[ . 1 . 2 ]" 1
443 1 23 SER H 1 26 ALA H 4.500 . 5.000 3.797 3.529 4.122 . 0 0 "[ . 1 . 2 ]" 1
444 1 24 ASP QB 1 25 ALA H 3.400 . 3.500 3.217 2.777 3.503 0.003 12 0 "[ . 1 . 2 ]" 1
445 1 24 ASP H 1 25 ALA H 3.400 . 3.500 2.656 2.537 2.692 . 0 0 "[ . 1 . 2 ]" 1
446 1 24 ASP H 1 25 ALA MB 4.500 . 5.000 4.279 4.196 4.360 . 0 0 "[ . 1 . 2 ]" 1
447 1 24 ASP H 1 26 ALA H 4.500 . 5.000 4.398 4.184 4.513 . 0 0 "[ . 1 . 2 ]" 1
448 1 24 ASP H 1 26 ALA MB 6.000 . 6.000 5.080 4.912 5.249 . 0 0 "[ . 1 . 2 ]" 1
449 1 24 ASP HA 1 27 VAL MG1 4.500 . 5.000 4.402 4.202 4.857 . 0 0 "[ . 1 . 2 ]" 1
450 1 24 ASP HA 1 27 VAL MG2 3.400 . 3.500 2.766 2.432 3.222 . 0 0 "[ . 1 . 2 ]" 1
451 1 25 ALA H 1 26 ALA MB 4.500 . 5.000 4.284 4.106 4.364 . 0 0 "[ . 1 . 2 ]" 1
452 1 25 ALA H 1 26 ALA H 2.800 . 2.800 2.677 2.473 2.769 . 0 0 "[ . 1 . 2 ]" 1
453 1 25 ALA H 1 27 VAL H 4.500 . 5.000 4.141 3.977 4.308 . 0 0 "[ . 1 . 2 ]" 1
454 1 25 ALA H 1 28 SER H 4.500 . 5.000 4.850 4.645 5.008 0.008 11 0 "[ . 1 . 2 ]" 1
455 1 25 ALA MB 1 29 GLN HE21 6.000 . 6.000 4.097 1.998 5.941 . 0 0 "[ . 1 . 2 ]" 1
456 1 25 ALA MB 1 29 GLN HE22 6.000 . 6.000 3.864 1.970 5.558 . 0 0 "[ . 1 . 2 ]" 1
457 1 25 ALA MB 1 29 GLN H 6.000 . 6.000 4.522 4.329 4.753 . 0 0 "[ . 1 . 2 ]" 1
458 1 26 ALA H 1 27 VAL MG2 4.500 . 5.000 3.993 3.861 4.193 . 0 0 "[ . 1 . 2 ]" 1
459 1 26 ALA MB 1 27 VAL H 3.400 . 3.500 2.666 2.481 2.846 . 0 0 "[ . 1 . 2 ]" 1
460 1 26 ALA H 1 27 VAL H 2.800 . 2.800 2.713 2.663 2.783 . 0 0 "[ . 1 . 2 ]" 1
461 1 26 ALA MB 1 27 VAL MG2 3.400 . 3.500 3.128 2.990 3.323 . 0 0 "[ . 1 . 2 ]" 1
462 1 26 ALA MB 1 27 VAL MG1 6.000 . 6.000 4.919 4.841 4.999 . 0 0 "[ . 1 . 2 ]" 1
463 1 26 ALA HA 1 29 GLN H 4.500 . 5.000 3.556 3.417 3.747 . 0 0 "[ . 1 . 2 ]" 1
464 1 26 ALA HA 1 29 GLN QB 4.500 . 5.000 2.601 2.414 2.839 . 0 0 "[ . 1 . 2 ]" 1
465 1 26 ALA MB 1 29 GLN H 6.000 . 6.000 4.617 4.489 4.794 . 0 0 "[ . 1 . 2 ]" 1
466 1 26 ALA HA 1 29 GLN QE 4.500 . 5.000 4.146 3.118 4.830 . 0 0 "[ . 1 . 2 ]" 1
467 1 26 ALA HA 1 30 TRP HE1 6.000 . 6.000 4.973 4.618 5.571 . 0 0 "[ . 1 . 2 ]" 1
468 1 26 ALA MB 1 30 TRP HE1 4.500 . 5.000 3.466 3.133 3.939 . 0 0 "[ . 1 . 2 ]" 1
469 1 26 ALA MB 1 30 TRP HZ2 4.500 . 5.000 4.283 3.904 4.697 . 0 0 "[ . 1 . 2 ]" 1
470 1 26 ALA MB 1 30 TRP HD1 4.500 . 5.000 4.552 4.163 4.853 . 0 0 "[ . 1 . 2 ]" 1
471 1 26 ALA HA 1 30 TRP H 4.500 . 5.000 4.732 4.603 4.909 . 0 0 "[ . 1 . 2 ]" 1
472 1 27 VAL MG1 1 28 SER H 4.500 . 5.000 3.460 3.288 3.592 . 0 0 "[ . 1 . 2 ]" 1
473 1 27 VAL MG2 1 28 SER H 4.500 . 5.000 3.714 3.593 3.853 . 0 0 "[ . 1 . 2 ]" 1
474 1 27 VAL MG1 1 28 SER HA 3.400 . 3.500 3.507 3.502 3.514 0.014 15 0 "[ . 1 . 2 ]" 1
475 1 27 VAL H 1 28 SER H 2.800 . 2.800 2.637 2.536 2.803 0.003 18 0 "[ . 1 . 2 ]" 1
476 1 27 VAL H 1 28 SER HA 6.000 . 6.000 5.249 5.172 5.373 . 0 0 "[ . 1 . 2 ]" 1
477 1 27 VAL MG2 1 29 GLN H 6.000 . 6.000 5.161 4.987 5.309 . 0 0 "[ . 1 . 2 ]" 1
478 1 27 VAL HA 1 29 GLN H 4.500 . 5.000 4.239 4.054 4.448 . 0 0 "[ . 1 . 2 ]" 1
479 1 27 VAL HB 1 29 GLN H 6.000 . 6.000 4.802 4.573 5.003 . 0 0 "[ . 1 . 2 ]" 1
480 1 27 VAL MG1 1 29 GLN H 6.000 . 6.000 4.915 4.753 5.042 . 0 0 "[ . 1 . 2 ]" 1
481 1 27 VAL H 1 29 GLN H 4.500 . 5.000 3.886 3.709 4.008 . 0 0 "[ . 1 . 2 ]" 1
482 1 27 VAL HA 1 30 TRP HE1 4.500 . 5.000 3.963 3.679 4.128 . 0 0 "[ . 1 . 2 ]" 1
483 1 27 VAL MG1 1 30 TRP HE1 6.000 . 6.000 5.359 5.127 5.529 . 0 0 "[ . 1 . 2 ]" 1
484 1 27 VAL MG2 1 30 TRP HE1 4.500 . 5.000 4.693 4.315 4.837 . 0 0 "[ . 1 . 2 ]" 1
485 1 27 VAL MG1 1 30 TRP H 4.500 . 5.000 4.471 4.346 4.554 . 0 0 "[ . 1 . 2 ]" 1
486 1 27 VAL MG1 1 30 TRP HE3 3.400 . 3.500 2.769 2.555 2.976 . 0 0 "[ . 1 . 2 ]" 1
487 1 27 VAL MG1 1 30 TRP HZ2 4.500 . 5.000 4.502 4.211 4.772 . 0 0 "[ . 1 . 2 ]" 1
488 1 27 VAL MG1 1 30 TRP HD1 6.000 . 6.000 5.631 5.461 5.857 . 0 0 "[ . 1 . 2 ]" 1
489 1 27 VAL MG2 1 30 TRP HD1 6.000 . 6.000 5.749 5.403 5.966 . 0 0 "[ . 1 . 2 ]" 1
490 1 27 VAL MG1 1 34 ILE MG 4.500 . 5.000 4.352 4.116 4.671 . 0 0 "[ . 1 . 2 ]" 1
491 1 28 SER HA 1 29 GLN H 4.500 . 5.000 3.491 3.470 3.522 . 0 0 "[ . 1 . 2 ]" 1
492 1 28 SER H 1 29 GLN H 3.400 . 3.500 2.565 2.492 2.695 . 0 0 "[ . 1 . 2 ]" 1
493 1 29 GLN HA 1 30 TRP H 3.400 . 3.500 3.415 3.362 3.450 . 0 0 "[ . 1 . 2 ]" 1
494 1 29 GLN H 1 30 TRP QB 6.000 . 6.000 4.538 4.428 4.700 . 0 0 "[ . 1 . 2 ]" 1
495 1 29 GLN H 1 30 TRP H 2.800 . 2.800 2.548 2.457 2.680 . 0 0 "[ . 1 . 2 ]" 1
496 1 30 TRP H 1 31 LYS H 6.000 . 6.000 4.592 4.515 4.643 . 0 0 "[ . 1 . 2 ]" 1
497 1 30 TRP HB2 1 31 LYS H 4.500 . 5.000 4.033 3.431 4.371 . 0 0 "[ . 1 . 2 ]" 1
498 1 30 TRP HB3 1 31 LYS H 4.500 . 5.000 2.861 1.989 3.419 . 0 0 "[ . 1 . 2 ]" 1
499 1 30 TRP HD1 1 31 LYS H 4.500 . 5.000 4.006 3.806 4.223 . 0 0 "[ . 1 . 2 ]" 1
500 1 30 TRP HE1 1 34 ILE HA 6.000 . 6.000 4.998 4.590 5.452 . 0 0 "[ . 1 . 2 ]" 1
501 1 30 TRP HE1 1 34 ILE MG 6.000 . 6.000 4.592 4.196 5.137 . 0 0 "[ . 1 . 2 ]" 1
502 1 30 TRP H 1 34 ILE MG 6.000 . 6.000 5.360 4.875 5.952 . 0 0 "[ . 1 . 2 ]" 1
503 1 30 TRP HE3 1 34 ILE MG 2.800 . 2.800 2.562 2.254 2.805 0.005 17 0 "[ . 1 . 2 ]" 1
504 1 30 TRP HZ2 1 34 ILE MG 6.000 . 6.000 4.372 3.918 4.776 . 0 0 "[ . 1 . 2 ]" 1
505 1 30 TRP HD1 1 34 ILE MG 6.000 . 6.000 4.431 3.832 5.126 . 0 0 "[ . 1 . 2 ]" 1
506 1 30 TRP HB3 1 34 ILE MG 4.500 . 5.000 2.650 2.106 3.320 . 0 0 "[ . 1 . 2 ]" 1
507 1 30 TRP HB2 1 34 ILE MG 4.500 . 5.000 3.642 3.245 4.175 . 0 0 "[ . 1 . 2 ]" 1
508 1 30 TRP HB2 1 34 ILE HA 4.500 . 5.000 4.722 4.423 4.992 . 0 0 "[ . 1 . 2 ]" 1
509 1 30 TRP HB3 1 34 ILE HA 4.500 . 5.000 3.121 2.768 3.431 . 0 0 "[ . 1 . 2 ]" 1
510 1 30 TRP HD1 1 34 ILE HA 4.500 . 5.000 4.198 3.713 4.672 . 0 0 "[ . 1 . 2 ]" 1
511 1 30 TRP HE1 1 35 PRO HA 6.000 . 6.000 5.933 5.634 6.012 0.012 7 0 "[ . 1 . 2 ]" 1
512 1 30 TRP QB 1 35 PRO QD 6.000 . 6.000 3.451 2.888 3.858 . 0 0 "[ . 1 . 2 ]" 1
513 1 30 TRP HE1 1 35 PRO HD2 4.500 . 5.000 3.073 2.577 3.474 . 0 0 "[ . 1 . 2 ]" 1
514 1 30 TRP HE1 1 35 PRO HD3 4.500 . 5.000 3.284 2.938 3.685 . 0 0 "[ . 1 . 2 ]" 1
515 1 30 TRP HE1 1 35 PRO HG3 4.500 . 5.000 3.333 2.538 3.597 . 0 0 "[ . 1 . 2 ]" 1
516 1 30 TRP HZ2 1 35 PRO QD 6.000 . 6.000 3.734 3.517 3.992 . 0 0 "[ . 1 . 2 ]" 1
517 1 30 TRP HE1 1 35 PRO HG2 4.500 . 5.000 2.340 2.008 2.769 . 0 0 "[ . 1 . 2 ]" 1
518 1 30 TRP HE1 1 35 PRO QB 4.500 . 5.000 4.171 3.929 4.346 . 0 0 "[ . 1 . 2 ]" 1
519 1 30 TRP HE1 1 38 ASP QB 4.500 . 5.000 3.733 3.597 3.892 . 0 0 "[ . 1 . 2 ]" 1
520 1 30 TRP HE1 1 38 ASP H 6.000 . 6.000 5.950 5.799 6.006 0.006 3 0 "[ . 1 . 2 ]" 1
521 1 30 TRP HZ2 1 38 ASP HA 4.500 . 5.000 4.557 4.295 4.757 . 0 0 "[ . 1 . 2 ]" 1
522 1 31 LYS HA 1 32 GLU H 2.800 . 2.800 2.781 2.713 2.810 0.010 15 0 "[ . 1 . 2 ]" 1
523 1 31 LYS H 1 32 GLU H 4.500 . 5.000 4.363 4.277 4.440 . 0 0 "[ . 1 . 2 ]" 1
524 1 31 LYS H 1 33 VAL H 6.000 . 6.000 3.963 3.676 4.374 . 0 0 "[ . 1 . 2 ]" 1
525 1 31 LYS QE 1 32 GLU H 6.000 . 6.000 4.741 3.693 5.817 . 0 0 "[ . 1 . 2 ]" 1
526 1 31 LYS QB 1 32 GLU H 2.800 . 2.800 1.927 1.819 1.964 . 0 0 "[ . 1 . 2 ]" 1
527 1 31 LYS HA 1 33 VAL H 6.000 . 6.000 4.368 4.290 4.527 . 0 0 "[ . 1 . 2 ]" 1
528 1 31 LYS H 1 34 ILE HA 4.500 . 5.000 3.757 3.254 4.257 . 0 0 "[ . 1 . 2 ]" 1
529 1 32 GLU H 1 33 VAL H 3.400 . 3.500 2.810 2.770 2.876 . 0 0 "[ . 1 . 2 ]" 1
530 1 32 GLU QB 1 33 VAL MG1 4.500 . 5.000 4.785 4.686 4.815 . 0 0 "[ . 1 . 2 ]" 1
531 1 33 VAL MG1 1 52 TYR QE 6.000 . 6.000 5.959 5.762 6.021 0.021 9 0 "[ . 1 . 2 ]" 1
532 1 33 VAL MG2 1 57 TYR QD 6.000 . 6.000 5.570 5.055 5.964 . 0 0 "[ . 1 . 2 ]" 1
533 1 33 VAL MG1 1 57 TYR QD 4.500 . 5.000 3.499 2.898 4.090 . 0 0 "[ . 1 . 2 ]" 1
534 1 33 VAL MG1 1 56 ALA MB 3.400 . 3.500 2.585 1.894 3.342 . 0 0 "[ . 1 . 2 ]" 1
535 1 33 VAL MG1 1 57 TYR QE 3.400 . 3.500 2.162 1.806 2.888 . 0 0 "[ . 1 . 2 ]" 1
536 1 34 ILE H 1 35 PRO QD 6.000 . 6.000 4.386 4.364 4.407 . 0 0 "[ . 1 . 2 ]" 1
537 1 34 ILE MG 1 35 PRO HD2 4.500 . 5.000 3.139 2.763 3.415 . 0 0 "[ . 1 . 2 ]" 1
538 1 34 ILE MD 1 35 PRO HD2 6.000 . 6.000 3.895 3.738 4.144 . 0 0 "[ . 1 . 2 ]" 1
539 1 34 ILE MG 1 35 PRO HD3 4.500 . 5.000 3.297 3.073 3.798 . 0 0 "[ . 1 . 2 ]" 1
540 1 34 ILE HA 1 35 PRO QD 2.800 . 2.800 2.025 1.962 2.099 . 0 0 "[ . 1 . 2 ]" 1
541 1 34 ILE HA 1 35 PRO QG 4.500 . 5.000 3.913 3.847 3.992 . 0 0 "[ . 1 . 2 ]" 1
542 1 34 ILE MD 1 36 GLU HA 6.000 . 6.000 5.481 5.146 5.694 . 0 0 "[ . 1 . 2 ]" 1
543 1 34 ILE MD 1 38 ASP HB2 4.500 . 5.000 3.656 3.081 4.168 . 0 0 "[ . 1 . 2 ]" 1
544 1 34 ILE MG 1 38 ASP HB2 4.500 . 5.000 4.344 3.977 4.750 . 0 0 "[ . 1 . 2 ]" 1
545 1 34 ILE MD 1 38 ASP H 4.500 . 5.000 4.778 4.529 5.008 0.008 20 0 "[ . 1 . 2 ]" 1
546 1 34 ILE MG 1 38 ASP HB3 4.500 . 5.000 3.903 3.683 4.174 . 0 0 "[ . 1 . 2 ]" 1
547 1 34 ILE MD 1 38 ASP HB3 4.500 . 5.000 3.223 2.570 3.726 . 0 0 "[ . 1 . 2 ]" 1
548 1 34 ILE MG 1 39 ALA H 4.500 . 5.000 5.012 4.999 5.026 0.026 15 0 "[ . 1 . 2 ]" 1
549 1 34 ILE MD 1 39 ALA H 4.500 . 5.000 2.935 2.657 3.250 . 0 0 "[ . 1 . 2 ]" 1
550 1 34 ILE MG 1 39 ALA HA 4.500 . 5.000 4.532 4.374 4.677 . 0 0 "[ . 1 . 2 ]" 1
551 1 34 ILE MD 1 39 ALA HA 2.800 . 2.800 1.844 1.810 1.918 . 0 0 "[ . 1 . 2 ]" 1
552 1 34 ILE MD 1 39 ALA MB 3.400 . 3.500 1.868 1.798 2.032 0.002 19 0 "[ . 1 . 2 ]" 1
553 1 34 ILE MD 1 42 LEU H 6.000 . 6.000 4.610 4.425 4.836 . 0 0 "[ . 1 . 2 ]" 1
554 1 34 ILE MD 1 42 LEU HG 4.500 . 5.000 3.567 2.870 3.897 . 0 0 "[ . 1 . 2 ]" 1
555 1 35 PRO HA 1 36 GLU H 2.800 . 2.800 2.392 2.287 2.590 . 0 0 "[ . 1 . 2 ]" 1
556 1 35 PRO HA 1 36 GLU HA 6.000 . 6.000 4.321 4.308 4.354 . 0 0 "[ . 1 . 2 ]" 1
557 1 35 PRO QB 1 36 GLU H 4.500 . 5.000 2.639 2.348 2.825 . 0 0 "[ . 1 . 2 ]" 1
558 1 35 PRO QG 1 36 GLU H 4.500 . 5.000 4.359 4.184 4.461 . 0 0 "[ . 1 . 2 ]" 1
559 1 35 PRO HA 1 37 LYS H 6.000 . 6.000 4.423 4.065 5.140 . 0 0 "[ . 1 . 2 ]" 1
560 1 35 PRO HA 1 38 ASP H 6.000 . 6.000 4.499 4.369 4.920 . 0 0 "[ . 1 . 2 ]" 1
561 1 35 PRO HA 1 57 TYR QE 4.500 . 5.000 4.287 3.572 4.721 . 0 0 "[ . 1 . 2 ]" 1
562 1 35 PRO HA 1 57 TYR QD 6.000 . 6.000 4.728 4.318 5.231 . 0 0 "[ . 1 . 2 ]" 1
563 1 36 GLU HA 1 37 LYS H 4.500 . 5.000 3.529 3.486 3.570 . 0 0 "[ . 1 . 2 ]" 1
564 1 36 GLU QB 1 37 LYS H 4.500 . 5.000 2.583 2.067 2.854 . 0 0 "[ . 1 . 2 ]" 1
565 1 36 GLU H 1 37 LYS H 2.800 . 2.800 2.580 2.328 2.814 0.014 9 0 "[ . 1 . 2 ]" 1
566 1 36 GLU H 1 39 ALA H 6.000 . 6.000 4.828 4.643 4.983 . 0 0 "[ . 1 . 2 ]" 1
567 1 36 GLU HA 1 52 TYR QE 4.500 . 5.000 3.407 2.815 3.769 . 0 0 "[ . 1 . 2 ]" 1
568 1 36 GLU HG2 1 52 TYR QE 4.500 . 5.000 3.691 2.767 4.242 . 0 0 "[ . 1 . 2 ]" 1
569 1 36 GLU HG3 1 52 TYR QE 4.500 . 5.000 4.130 3.323 5.021 0.021 8 0 "[ . 1 . 2 ]" 1
570 1 36 GLU QB 1 52 TYR QE 4.500 . 5.000 4.728 4.360 5.009 0.009 8 0 "[ . 1 . 2 ]" 1
571 1 36 GLU H 1 52 TYR QE 6.000 . 6.000 5.873 5.564 6.012 0.012 8 0 "[ . 1 . 2 ]" 1
572 1 36 GLU HA 1 57 TYR QD 4.500 . 5.000 3.027 2.373 3.615 . 0 0 "[ . 1 . 2 ]" 1
573 1 36 GLU QB 1 57 TYR QD 4.500 . 5.000 3.158 2.583 3.642 . 0 0 "[ . 1 . 2 ]" 1
574 1 36 GLU H 1 57 TYR HA 6.000 . 6.000 5.958 5.674 6.016 0.016 13 0 "[ . 1 . 2 ]" 1
575 1 36 GLU H 1 57 TYR QD 4.500 . 5.000 4.219 3.828 4.657 . 0 0 "[ . 1 . 2 ]" 1
576 1 36 GLU H 1 57 TYR QE 4.500 . 5.000 4.667 3.623 5.012 0.012 2 0 "[ . 1 . 2 ]" 1
577 1 37 LYS H 1 38 ASP H 3.400 . 3.500 2.431 2.291 2.814 . 0 0 "[ . 1 . 2 ]" 1
578 1 37 LYS QG 1 38 ASP H 4.500 . 5.000 3.877 2.296 4.686 . 0 0 "[ . 1 . 2 ]" 1
579 1 37 LYS H 1 39 ALA H 4.500 . 5.000 4.280 3.965 4.703 . 0 0 "[ . 1 . 2 ]" 1
580 1 37 LYS HA 1 39 ALA H 4.500 . 5.000 4.563 4.393 4.777 . 0 0 "[ . 1 . 2 ]" 1
581 1 37 LYS HA 1 40 TYR H 3.400 . 3.500 3.531 3.510 3.564 0.064 9 0 "[ . 1 . 2 ]" 1
582 1 38 ASP HA 1 39 ALA H 4.500 . 5.000 3.542 3.516 3.563 . 0 0 "[ . 1 . 2 ]" 1
583 1 38 ASP QB 1 39 ALA H 3.400 . 3.500 2.570 2.384 2.765 . 0 0 "[ . 1 . 2 ]" 1
584 1 38 ASP H 1 39 ALA H 2.800 . 2.800 2.465 2.410 2.558 . 0 0 "[ . 1 . 2 ]" 1
585 1 38 ASP HA 1 40 TYR QD 6.000 . 6.000 6.015 6.002 6.027 0.027 16 0 "[ . 1 . 2 ]" 1
586 1 38 ASP HA 1 40 TYR H 4.500 . 5.000 3.980 3.883 4.086 . 0 0 "[ . 1 . 2 ]" 1
587 1 38 ASP HA 1 41 ARG QD 4.500 . 5.000 3.624 2.764 4.402 . 0 0 "[ . 1 . 2 ]" 1
588 1 38 ASP HA 1 42 LEU H 4.500 . 5.000 4.307 3.945 4.878 . 0 0 "[ . 1 . 2 ]" 1
589 1 39 ALA MB 1 40 TYR HA 4.500 . 5.000 3.860 3.778 3.912 . 0 0 "[ . 1 . 2 ]" 1
590 1 39 ALA MB 1 42 LEU H 6.000 . 6.000 4.674 4.546 4.772 . 0 0 "[ . 1 . 2 ]" 1
591 1 39 ALA MB 1 52 TYR QD 2.800 . 2.800 2.486 1.831 2.806 0.006 12 0 "[ . 1 . 2 ]" 1
592 1 39 ALA MB 1 52 TYR QE 3.400 . 3.500 2.138 1.938 3.067 . 0 0 "[ . 1 . 2 ]" 1
593 1 39 ALA MB 1 57 TYR QD 4.500 . 5.000 3.914 3.221 4.384 . 0 0 "[ . 1 . 2 ]" 1
594 1 40 TYR QB 1 42 LEU H 6.000 . 6.000 4.377 4.115 4.653 . 0 0 "[ . 1 . 2 ]" 1
595 1 40 TYR QE 1 41 ARG QD 6.000 . 6.000 5.517 3.744 6.004 0.004 20 0 "[ . 1 . 2 ]" 1
596 1 40 TYR H 1 42 LEU H 4.500 . 5.000 3.763 3.616 3.905 . 0 0 "[ . 1 . 2 ]" 1
597 1 40 TYR QD 1 42 LEU H 6.000 . 6.000 5.192 4.859 5.528 . 0 0 "[ . 1 . 2 ]" 1
598 1 40 TYR HA 1 42 LEU H 6.000 . 6.000 4.162 3.902 4.380 . 0 0 "[ . 1 . 2 ]" 1
599 1 40 TYR QE 1 44 ILE QG 6.000 . 6.000 4.321 3.500 4.686 . 0 0 "[ . 1 . 2 ]" 1
600 1 40 TYR QE 1 44 ILE MD 3.400 . 3.500 3.389 2.658 3.508 0.008 21 0 "[ . 1 . 2 ]" 1
601 1 40 TYR QE 1 44 ILE MG 6.000 . 6.000 5.750 5.290 6.003 0.003 16 0 "[ . 1 . 2 ]" 1
602 1 40 TYR HA 1 52 TYR H 6.000 . 6.000 5.591 4.985 6.007 0.007 14 0 "[ . 1 . 2 ]" 1
603 1 40 TYR QB 1 52 TYR QE 4.500 . 5.000 2.704 2.489 3.156 . 0 0 "[ . 1 . 2 ]" 1
604 1 40 TYR QE 1 52 TYR QE 6.000 . 6.000 5.314 3.916 6.006 0.006 18 0 "[ . 1 . 2 ]" 1
605 1 40 TYR QE 1 52 TYR QD 6.000 . 6.000 4.864 3.533 5.492 . 0 0 "[ . 1 . 2 ]" 1
606 1 40 TYR HA 1 52 TYR QB 4.500 . 5.000 3.108 2.282 3.469 . 0 0 "[ . 1 . 2 ]" 1
607 1 40 TYR H 1 52 TYR QD 4.500 . 5.000 3.685 3.305 4.662 . 0 0 "[ . 1 . 2 ]" 1
608 1 40 TYR QB 1 52 TYR QD 4.500 . 5.000 3.482 3.222 3.748 . 0 0 "[ . 1 . 2 ]" 1
609 1 40 TYR HA 1 52 TYR QD 3.400 . 3.500 2.313 1.949 3.129 . 0 0 "[ . 1 . 2 ]" 1
610 1 40 TYR HA 1 52 TYR QE 4.500 . 5.000 3.248 2.782 4.090 . 0 0 "[ . 1 . 2 ]" 1
611 1 40 TYR H 1 52 TYR QE 4.500 . 5.000 2.884 2.191 4.385 . 0 0 "[ . 1 . 2 ]" 1
612 1 40 TYR QE 1 52 TYR QB 4.500 . 5.000 5.005 4.904 5.022 0.022 20 0 "[ . 1 . 2 ]" 1
613 1 41 ARG QB 1 42 LEU H 4.500 . 5.000 2.904 2.636 3.585 . 0 0 "[ . 1 . 2 ]" 1
614 1 41 ARG QD 1 45 VAL MG1 6.000 . 6.000 5.443 4.568 6.009 0.009 5 0 "[ . 1 . 2 ]" 1
615 1 41 ARG HA 1 45 VAL H 4.500 . 5.000 4.335 3.906 4.660 . 0 0 "[ . 1 . 2 ]" 1
616 1 42 LEU H 1 43 GLU H 3.400 . 3.500 2.751 2.589 2.984 . 0 0 "[ . 1 . 2 ]" 1
617 1 42 LEU H 1 44 ILE H 4.500 . 5.000 4.189 3.984 4.709 . 0 0 "[ . 1 . 2 ]" 1
618 1 42 LEU H 1 45 VAL H 4.500 . 5.000 4.879 4.554 5.026 0.026 7 0 "[ . 1 . 2 ]" 1
619 1 42 LEU HA 1 45 VAL H 3.400 . 3.500 3.444 3.194 3.554 0.054 16 0 "[ . 1 . 2 ]" 1
620 1 42 LEU MD2 1 45 VAL H 6.000 . 6.000 4.807 4.502 5.277 . 0 0 "[ . 1 . 2 ]" 1
621 1 42 LEU MD1 1 52 TYR QE 6.000 . 6.000 5.857 5.586 6.042 0.042 2 0 "[ . 1 . 2 ]" 1
622 1 43 GLU H 1 44 ILE H 3.400 . 3.500 2.720 2.514 3.034 . 0 0 "[ . 1 . 2 ]" 1
623 1 43 GLU HA 1 44 ILE H 4.500 . 5.000 3.484 3.417 3.568 . 0 0 "[ . 1 . 2 ]" 1
624 1 43 GLU H 1 45 VAL H 4.500 . 5.000 4.405 4.238 4.598 . 0 0 "[ . 1 . 2 ]" 1
625 1 43 GLU HA 1 46 THR HA 6.000 . 6.000 5.939 5.621 6.011 0.011 17 0 "[ . 1 . 2 ]" 1
626 1 43 GLU HA 1 46 THR H 4.500 . 5.000 3.908 3.628 4.085 . 0 0 "[ . 1 . 2 ]" 1
627 1 43 GLU HA 1 47 ALA H 6.000 . 6.000 5.286 4.498 6.007 0.007 7 0 "[ . 1 . 2 ]" 1
628 1 43 GLU HA 1 48 GLY H 4.500 . 5.000 3.611 2.519 4.439 . 0 0 "[ . 1 . 2 ]" 1
629 1 43 GLU QG 1 48 GLY QA 3.400 . 3.500 2.175 1.892 2.976 . 0 0 "[ . 1 . 2 ]" 1
630 1 43 GLU HA 1 48 GLY QA 4.500 . 5.000 3.276 2.237 3.990 . 0 0 "[ . 1 . 2 ]" 1
631 1 43 GLU QG 1 48 GLY H 4.500 . 5.000 3.660 3.152 4.395 . 0 0 "[ . 1 . 2 ]" 1
632 1 43 GLU QG 1 51 LYS HA 3.400 . 3.500 3.008 2.357 3.504 0.004 16 0 "[ . 1 . 2 ]" 1
633 1 43 GLU H 1 52 TYR H 6.000 . 6.000 5.754 5.063 6.009 0.009 18 0 "[ . 1 . 2 ]" 1
634 1 43 GLU QG 1 52 TYR H 4.500 . 5.000 3.129 2.125 3.725 . 0 0 "[ . 1 . 2 ]" 1
635 1 43 GLU QB 1 52 TYR QB 4.500 . 5.000 2.911 2.501 3.435 . 0 0 "[ . 1 . 2 ]" 1
636 1 44 ILE HA 1 45 VAL H 4.500 . 5.000 3.558 3.541 3.575 . 0 0 "[ . 1 . 2 ]" 1
637 1 44 ILE HB 1 45 VAL H 2.800 . 2.800 2.431 2.331 2.518 . 0 0 "[ . 1 . 2 ]" 1
638 1 44 ILE HG13 1 45 VAL H 4.500 . 5.000 4.141 3.954 4.854 . 0 0 "[ . 1 . 2 ]" 1
639 1 44 ILE MD 1 45 VAL H 6.000 . 6.000 4.420 3.239 4.794 . 0 0 "[ . 1 . 2 ]" 1
640 1 44 ILE HG12 1 45 VAL H 4.500 . 5.000 4.615 3.946 4.990 . 0 0 "[ . 1 . 2 ]" 1
641 1 44 ILE H 1 45 VAL H 3.400 . 3.500 2.531 2.352 2.852 . 0 0 "[ . 1 . 2 ]" 1
642 1 44 ILE MG 1 45 VAL H 3.400 . 3.500 3.480 3.394 3.517 0.017 19 0 "[ . 1 . 2 ]" 1
643 1 44 ILE H 1 45 VAL HA 6.000 . 6.000 5.151 5.006 5.410 . 0 0 "[ . 1 . 2 ]" 1
644 1 44 ILE HA 1 46 THR H 4.500 . 5.000 4.422 3.931 4.740 . 0 0 "[ . 1 . 2 ]" 1
645 1 44 ILE HA 1 47 ALA H 4.500 . 5.000 3.927 3.634 4.535 . 0 0 "[ . 1 . 2 ]" 1
646 1 44 ILE HA 1 48 GLY H 4.500 . 5.000 3.505 3.125 4.183 . 0 0 "[ . 1 . 2 ]" 1
647 1 45 VAL H 1 46 THR MG 4.500 . 5.000 4.320 3.951 4.611 . 0 0 "[ . 1 . 2 ]" 1
648 1 45 VAL HB 1 46 THR H 3.400 . 3.500 3.481 2.723 3.564 0.064 15 0 "[ . 1 . 2 ]" 1
649 1 45 VAL H 1 46 THR H 3.400 . 3.500 2.681 2.574 2.766 . 0 0 "[ . 1 . 2 ]" 1
650 1 45 VAL HA 1 47 ALA H 4.500 . 5.000 3.604 3.482 3.671 . 0 0 "[ . 1 . 2 ]" 1
651 1 45 VAL H 1 47 ALA H 4.500 . 5.000 4.135 3.854 4.642 . 0 0 "[ . 1 . 2 ]" 1
652 1 45 VAL H 1 48 GLY H 4.500 . 5.000 4.982 4.759 5.016 0.016 18 0 "[ . 1 . 2 ]" 1
653 1 46 THR HA 1 47 ALA H 3.400 . 3.500 3.147 2.839 3.263 . 0 0 "[ . 1 . 2 ]" 1
654 1 46 THR HB 1 47 ALA H 4.500 . 5.000 4.361 4.244 4.455 . 0 0 "[ . 1 . 2 ]" 1
655 1 46 THR HA 1 47 ALA MB 4.500 . 5.000 3.771 3.701 3.848 . 0 0 "[ . 1 . 2 ]" 1
656 1 46 THR H 1 47 ALA H 3.400 . 3.500 2.775 2.627 3.201 . 0 0 "[ . 1 . 2 ]" 1
657 1 46 THR H 1 48 GLY H 4.500 . 5.000 3.617 3.353 3.823 . 0 0 "[ . 1 . 2 ]" 1
658 1 46 THR MG 1 48 GLY H 6.000 . 6.000 4.725 4.423 4.972 . 0 0 "[ . 1 . 2 ]" 1
659 1 46 THR HA 1 48 GLY H 6.000 . 6.000 4.622 4.355 4.933 . 0 0 "[ . 1 . 2 ]" 1
660 1 46 THR HB 1 48 GLY H 6.000 . 6.000 4.331 4.179 4.573 . 0 0 "[ . 1 . 2 ]" 1
661 1 46 THR HA 1 49 ALA H 4.500 . 5.000 4.384 4.268 4.520 . 0 0 "[ . 1 . 2 ]" 1
662 1 46 THR HB 1 49 ALA H 3.400 . 3.500 2.924 2.678 3.373 . 0 0 "[ . 1 . 2 ]" 1
663 1 46 THR MG 1 49 ALA H 4.500 . 5.000 4.169 3.945 4.706 . 0 0 "[ . 1 . 2 ]" 1
664 1 46 THR HA 1 50 LEU H 6.000 . 6.000 5.648 4.973 6.005 0.005 8 0 "[ . 1 . 2 ]" 1
665 1 46 THR HB 1 50 LEU H 4.500 . 5.000 3.438 2.802 4.027 . 0 0 "[ . 1 . 2 ]" 1
666 1 47 ALA H 1 48 GLY QA 6.000 . 6.000 4.545 4.463 4.725 . 0 0 "[ . 1 . 2 ]" 1
667 1 47 ALA H 1 48 GLY H 3.400 . 3.500 2.658 2.551 2.889 . 0 0 "[ . 1 . 2 ]" 1
668 1 47 ALA MB 1 48 GLY H 4.500 . 5.000 3.636 3.603 3.683 . 0 0 "[ . 1 . 2 ]" 1
669 1 47 ALA MB 1 49 ALA H 4.500 . 5.000 3.780 3.132 4.043 . 0 0 "[ . 1 . 2 ]" 1
670 1 47 ALA H 1 49 ALA H 4.500 . 5.000 4.114 3.958 4.422 . 0 0 "[ . 1 . 2 ]" 1
671 1 48 GLY QA 1 49 ALA H 4.500 . 5.000 2.839 2.716 2.930 . 0 0 "[ . 1 . 2 ]" 1
672 1 48 GLY H 1 49 ALA MB 6.000 . 6.000 4.152 4.065 4.300 . 0 0 "[ . 1 . 2 ]" 1
673 1 48 GLY H 1 49 ALA H 3.400 . 3.500 2.496 2.399 2.625 . 0 0 "[ . 1 . 2 ]" 1
674 1 48 GLY QA 1 50 LEU H 4.500 . 5.000 3.830 3.320 4.289 . 0 0 "[ . 1 . 2 ]" 1
675 1 48 GLY H 1 50 LEU H 4.500 . 5.000 4.389 3.995 4.791 . 0 0 "[ . 1 . 2 ]" 1
676 1 49 ALA H 1 50 LEU H 3.400 . 3.500 2.665 2.356 2.928 . 0 0 "[ . 1 . 2 ]" 1
677 1 50 LEU MD2 1 51 LYS H 4.500 . 5.000 3.419 2.283 4.354 . 0 0 "[ . 1 . 2 ]" 1
678 1 51 LYS QG 1 52 TYR H 4.500 . 5.000 3.820 2.810 4.423 . 0 0 "[ . 1 . 2 ]" 1
679 1 51 LYS HA 1 52 TYR QB 4.500 . 5.000 4.076 4.031 4.122 . 0 0 "[ . 1 . 2 ]" 1
680 1 51 LYS HA 1 52 TYR H 2.800 . 2.800 2.154 2.136 2.236 . 0 0 "[ . 1 . 2 ]" 1
681 1 51 LYS H 1 52 TYR H 6.000 . 6.000 4.352 4.062 4.601 . 0 0 "[ . 1 . 2 ]" 1
682 1 51 LYS QB 1 52 TYR H 4.500 . 5.000 3.488 2.803 3.879 . 0 0 "[ . 1 . 2 ]" 1
683 1 52 TYR HA 1 53 GLN H 3.400 . 3.500 2.176 2.138 2.302 . 0 0 "[ . 1 . 2 ]" 1
684 1 52 TYR QB 1 53 GLN H 6.000 . 6.000 3.683 3.370 3.863 . 0 0 "[ . 1 . 2 ]" 1
685 1 52 TYR QE 1 53 GLN HA 4.500 . 5.000 4.960 4.644 5.032 0.032 7 0 "[ . 1 . 2 ]" 1
686 1 52 TYR QE 1 54 GLU QG 4.500 . 5.000 3.587 2.023 5.004 0.004 15 0 "[ . 1 . 2 ]" 1
687 1 52 TYR QE 1 54 GLU QB 4.500 . 5.000 3.672 2.551 4.833 . 0 0 "[ . 1 . 2 ]" 1
688 1 52 TYR QE 1 54 GLU H 4.500 . 5.000 4.196 3.363 4.859 . 0 0 "[ . 1 . 2 ]" 1
689 1 52 TYR QE 1 54 GLU HA 3.400 . 3.500 2.855 1.993 3.510 0.010 2 0 "[ . 1 . 2 ]" 1
690 1 52 TYR QE 1 57 TYR HB3 6.000 . 6.000 4.002 3.061 4.401 . 0 0 "[ . 1 . 2 ]" 1
691 1 52 TYR QD 1 57 TYR QD 3.400 . 3.500 3.527 3.499 3.581 0.081 7 0 "[ . 1 . 2 ]" 1
692 1 52 TYR QE 1 57 TYR QD 3.400 . 3.500 2.116 1.940 2.320 . 0 0 "[ . 1 . 2 ]" 1
693 1 53 GLN HA 1 54 GLU H 2.800 . 2.800 2.170 2.133 2.258 . 0 0 "[ . 1 . 2 ]" 1
694 1 53 GLN HA 1 55 ASN H 6.000 . 6.000 3.666 3.259 4.217 . 0 0 "[ . 1 . 2 ]" 1
695 1 53 GLN QG 1 54 GLU H 4.500 . 5.000 4.284 3.322 4.752 . 0 0 "[ . 1 . 2 ]" 1
696 1 54 GLU H 1 55 ASN HA 6.000 . 6.000 5.010 4.761 5.330 . 0 0 "[ . 1 . 2 ]" 1
697 1 54 GLU QG 1 55 ASN H 4.500 . 5.000 3.828 2.417 4.635 . 0 0 "[ . 1 . 2 ]" 1
698 1 54 GLU QG 1 55 ASN HA 6.000 . 6.000 4.715 3.288 5.912 . 0 0 "[ . 1 . 2 ]" 1
699 1 54 GLU HA 1 56 ALA H 4.500 . 5.000 4.246 3.607 5.006 0.006 16 0 "[ . 1 . 2 ]" 1
700 1 54 GLU QG 1 57 TYR QD 4.500 . 5.000 4.234 2.703 5.000 . 0 0 "[ . 1 . 2 ]" 1
701 1 54 GLU HA 1 57 TYR HB3 4.500 . 5.000 4.024 3.604 4.595 . 0 0 "[ . 1 . 2 ]" 1
702 1 54 GLU H 1 57 TYR QD 6.000 . 6.000 4.178 3.634 5.128 . 0 0 "[ . 1 . 2 ]" 1
703 1 54 GLU HA 1 57 TYR QD 3.400 . 3.500 2.213 1.938 3.499 . 0 0 "[ . 1 . 2 ]" 1
704 1 54 GLU QG 1 58 ARG H 6.000 . 6.000 5.570 4.880 6.000 . 0 0 "[ . 1 . 2 ]" 1
705 1 54 GLU QG 1 58 ARG QG 4.500 . 5.000 4.385 3.174 5.000 . 14 0 "[ . 1 . 2 ]" 1
706 1 54 GLU HA 1 58 ARG H 4.500 . 5.000 4.773 3.767 5.009 0.009 19 0 "[ . 1 . 2 ]" 1
707 1 55 ASN HA 1 56 ALA MB 6.000 . 6.000 4.971 4.903 5.026 . 0 0 "[ . 1 . 2 ]" 1
708 1 55 ASN H 1 56 ALA H 4.500 . 5.000 2.780 2.240 3.294 . 0 0 "[ . 1 . 2 ]" 1
709 1 55 ASN H 1 56 ALA MB 6.000 . 6.000 4.469 4.057 4.817 . 0 0 "[ . 1 . 2 ]" 1
710 1 55 ASN HA 1 56 ALA H 4.500 . 5.000 3.536 3.451 3.567 . 0 0 "[ . 1 . 2 ]" 1
711 1 55 ASN HA 1 57 TYR H 4.500 . 5.000 4.041 3.644 4.486 . 0 0 "[ . 1 . 2 ]" 1
712 1 55 ASN HA 1 57 TYR QD 6.000 . 6.000 6.016 5.946 6.045 0.045 7 0 "[ . 1 . 2 ]" 1
713 1 55 ASN HA 1 58 ARG HB3 4.500 . 5.000 4.314 3.208 5.005 0.005 16 0 "[ . 1 . 2 ]" 1
714 1 55 ASN HA 1 58 ARG QG 4.500 . 5.000 4.030 2.092 5.004 0.004 7 0 "[ . 1 . 2 ]" 1
715 1 55 ASN HA 1 58 ARG QD 6.000 . 6.000 4.414 2.629 5.999 . 0 0 "[ . 1 . 2 ]" 1
716 1 55 ASN HA 1 58 ARG H 4.500 . 5.000 4.320 3.631 4.834 . 0 0 "[ . 1 . 2 ]" 1
717 1 55 ASN HA 1 58 ARG HB2 4.500 . 5.000 3.809 2.988 5.002 0.002 14 0 "[ . 1 . 2 ]" 1
718 1 56 ALA MB 1 57 TYR H 3.400 . 3.500 3.196 2.831 3.518 0.018 8 0 "[ . 1 . 2 ]" 1
719 1 56 ALA MB 1 57 TYR QD 4.500 . 5.000 3.700 3.351 4.034 . 0 0 "[ . 1 . 2 ]" 1
720 1 56 ALA HA 1 57 TYR QD 6.000 . 6.000 5.316 4.865 5.623 . 0 0 "[ . 1 . 2 ]" 1
721 1 56 ALA HA 1 58 ARG H 4.500 . 5.000 3.682 3.384 4.094 . 0 0 "[ . 1 . 2 ]" 1
722 1 57 TYR QD 1 58 ARG H 4.500 . 5.000 4.790 4.464 4.925 . 0 0 "[ . 1 . 2 ]" 1
723 1 57 TYR HB2 1 58 ARG H 4.500 . 5.000 3.850 3.017 4.182 . 0 0 "[ . 1 . 2 ]" 1
724 1 57 TYR HB3 1 58 ARG H 6.000 . 6.000 4.414 4.046 4.565 . 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 11
_Distance_constraint_stats_list.Viol_count 47
_Distance_constraint_stats_list.Viol_total 5.218
_Distance_constraint_stats_list.Viol_max 0.019
_Distance_constraint_stats_list.Viol_rms 0.0027
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0053
_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 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 6 VAL 0.050 0.011 20 0 "[ . 1 . 2 ]"
1 9 HIS 0.140 0.019 14 0 "[ . 1 . 2 ]"
1 16 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 19 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 20 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 27 VAL 0.058 0.012 7 0 "[ . 1 . 2 ]"
1 30 TRP 0.108 0.012 7 0 "[ . 1 . 2 ]"
1 34 ILE 0.058 0.012 7 0 "[ . 1 . 2 ]"
1 45 VAL 0.140 0.019 14 0 "[ . 1 . 2 ]"
1 52 TYR 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 19 ALA H 1 45 VAL QG 4.500 . 5.000 4.299 3.884 4.596 . 0 0 "[ . 1 . 2 ]" 2
2 1 20 LEU H 1 45 VAL QG 6.000 . 6.000 3.698 3.149 4.207 . 0 0 "[ . 1 . 2 ]" 2
3 1 9 HIS HE1 1 45 VAL QG 6.000 . 6.000 6.007 6.000 6.019 0.019 14 0 "[ . 1 . 2 ]" 2
4 1 16 VAL HA 1 30 TRP HH2 4.500 . 5.000 4.589 4.374 4.837 . 0 0 "[ . 1 . 2 ]" 2
5 1 3 LYS HA 1 30 TRP HH2 4.500 . 5.000 4.511 4.182 4.902 . 0 0 "[ . 1 . 2 ]" 2
6 1 27 VAL MG1 1 30 TRP HH2 3.400 . 3.500 2.527 2.318 2.830 . 0 0 "[ . 1 . 2 ]" 2
7 1 6 VAL MG2 1 30 TRP HH2 3.400 . 3.500 3.433 2.773 3.511 0.011 20 0 "[ . 1 . 2 ]" 2
8 1 20 LEU MD1 1 30 TRP HH2 2.800 . 2.800 1.948 1.826 2.254 . 0 0 "[ . 1 . 2 ]" 2
9 1 27 VAL MG2 1 30 TRP HE3 4.500 . 5.000 4.200 3.856 4.477 . 0 0 "[ . 1 . 2 ]" 2
10 1 27 VAL MG2 1 30 TRP HZ2 3.400 . 3.500 3.477 3.334 3.512 0.012 7 0 "[ . 1 . 2 ]" 2
11 1 34 ILE HB 1 52 TYR QE 6.000 . 6.000 5.114 4.880 5.521 . 0 0 "[ . 1 . 2 ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 66
_Distance_constraint_stats_list.Viol_count 11
_Distance_constraint_stats_list.Viol_total 0.831
_Distance_constraint_stats_list.Viol_max 0.010
_Distance_constraint_stats_list.Viol_rms 0.0004
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0036
_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 1 MET 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 2 TYR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 3 LYS 0.008 0.005 7 0 "[ . 1 . 2 ]"
1 4 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 5 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 6 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 7 ILE 0.016 0.010 4 0 "[ . 1 . 2 ]"
1 9 HIS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 12 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 13 GLN 0.016 0.010 4 0 "[ . 1 . 2 ]"
1 14 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 15 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 16 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 17 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 19 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 20 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 22 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 23 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 24 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 25 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 26 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 27 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 30 TRP 0.008 0.005 7 0 "[ . 1 . 2 ]"
1 32 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 33 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 34 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 35 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 36 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 38 ASP 0.016 0.004 18 0 "[ . 1 . 2 ]"
1 39 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 41 ARG 0.016 0.004 18 0 "[ . 1 . 2 ]"
1 42 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 43 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 44 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 45 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 46 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 49 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 50 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 52 TYR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 53 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 54 GLU 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 ME 1 43 GLU HA 4.500 . 5.000 4.013 2.904 4.985 . 0 0 "[ . 1 . 2 ]" 3
2 1 1 MET ME 1 39 ALA HA 4.500 . 5.000 3.308 2.457 4.327 . 0 0 "[ . 1 . 2 ]" 3
3 1 1 MET ME 1 50 LEU HB3 4.500 . 5.000 2.203 1.878 3.127 . 0 0 "[ . 1 . 2 ]" 3
4 1 1 MET ME 1 50 LEU HB2 4.500 . 5.000 2.644 1.923 3.420 . 0 0 "[ . 1 . 2 ]" 3
5 1 1 MET HB3 1 34 ILE MD 4.500 . 5.000 2.715 1.905 4.301 . 0 0 "[ . 1 . 2 ]" 3
6 1 1 MET HB2 1 34 ILE MD 4.500 . 5.000 3.125 2.029 4.541 . 0 0 "[ . 1 . 2 ]" 3
7 1 2 TYR HB3 1 4 LYS QB 4.500 . 5.000 2.977 2.699 3.196 . 0 0 "[ . 1 . 2 ]" 3
8 1 2 TYR HA 1 34 ILE MG 4.500 . 5.000 4.137 3.747 4.401 . 0 0 "[ . 1 . 2 ]" 3
9 1 2 TYR HA 1 33 VAL MG1 4.500 . 5.000 3.746 2.888 4.132 . 0 0 "[ . 1 . 2 ]" 3
10 1 3 LYS HD3 1 30 TRP HB3 4.500 . 5.000 4.298 2.044 5.005 0.005 7 0 "[ . 1 . 2 ]" 3
11 1 3 LYS HD3 1 30 TRP HB2 4.500 . 5.000 3.694 2.105 4.558 . 0 0 "[ . 1 . 2 ]" 3
12 1 3 LYS QD 1 34 ILE MG 4.500 . 5.000 4.164 3.049 4.586 . 0 0 "[ . 1 . 2 ]" 3
13 1 4 LYS HA 1 7 ILE MG 4.500 . 5.000 4.295 4.029 4.631 . 0 0 "[ . 1 . 2 ]" 3
14 1 4 LYS HA 1 7 ILE HB 4.500 . 5.000 3.038 2.751 3.455 . 0 0 "[ . 1 . 2 ]" 3
15 1 5 ASP HB2 1 50 LEU MD2 4.500 . 5.000 3.635 2.935 4.631 . 0 0 "[ . 1 . 2 ]" 3
16 1 6 VAL HB 1 34 ILE MD 4.500 . 5.000 4.455 4.138 4.766 . 0 0 "[ . 1 . 2 ]" 3
17 1 6 VAL HB 1 16 VAL MG2 4.500 . 5.000 3.810 3.480 4.186 . 0 0 "[ . 1 . 2 ]" 3
18 1 7 ILE MG 1 13 GLN HA 4.500 . 5.000 4.126 3.367 4.638 . 0 0 "[ . 1 . 2 ]" 3
19 1 7 ILE QG 1 13 GLN HA 4.500 . 5.000 3.673 2.971 5.010 0.010 4 0 "[ . 1 . 2 ]" 3
20 1 7 ILE MD 1 13 GLN HA 4.500 . 5.000 3.929 2.302 4.765 . 0 0 "[ . 1 . 2 ]" 3
21 1 7 ILE MG 1 13 GLN H 4.500 . 5.000 4.065 3.615 4.674 . 0 0 "[ . 1 . 2 ]" 3
22 1 9 HIS QB 1 50 LEU MD2 4.500 . 5.000 3.759 2.891 4.589 . 0 0 "[ . 1 . 2 ]" 3
23 1 12 THR HB 1 14 ARG HB3 4.500 . 5.000 4.137 3.549 4.642 . 0 0 "[ . 1 . 2 ]" 3
24 1 12 THR HB 1 14 ARG HB2 4.500 . 5.000 3.961 3.103 4.888 . 0 0 "[ . 1 . 2 ]" 3
25 1 13 GLN HA 1 16 VAL HB 4.500 . 5.000 3.963 3.584 4.230 . 0 0 "[ . 1 . 2 ]" 3
26 1 13 GLN HB2 1 27 VAL MG1 4.500 . 5.000 3.466 2.245 4.887 . 0 0 "[ . 1 . 2 ]" 3
27 1 14 ARG HA 1 24 ASP QB 4.500 . 5.000 3.236 2.285 4.767 . 0 0 "[ . 1 . 2 ]" 3
28 1 15 ALA MB 1 16 VAL MG2 4.500 . 5.000 2.938 2.804 3.080 . 0 0 "[ . 1 . 2 ]" 3
29 1 16 VAL HA 1 27 VAL MG2 4.500 . 5.000 4.543 4.240 4.899 . 0 0 "[ . 1 . 2 ]" 3
30 1 16 VAL HB 1 27 VAL MG1 4.500 . 5.000 2.526 2.170 2.749 . 0 0 "[ . 1 . 2 ]" 3
31 1 16 VAL HB 1 27 VAL MG2 4.500 . 5.000 2.260 1.919 2.655 . 0 0 "[ . 1 . 2 ]" 3
32 1 16 VAL MG1 1 17 ALA HA 4.500 . 5.000 4.386 4.183 4.775 . 0 0 "[ . 1 . 2 ]" 3
33 1 16 VAL HA 1 19 ALA MB 4.500 . 5.000 2.632 2.210 3.009 . 0 0 "[ . 1 . 2 ]" 3
34 1 17 ALA HA 1 20 LEU QB 4.500 . 5.000 3.514 2.873 4.333 . 0 0 "[ . 1 . 2 ]" 3
35 1 17 ALA HA 1 22 ILE HG12 4.500 . 5.000 2.325 2.094 2.778 . 0 0 "[ . 1 . 2 ]" 3
36 1 19 ALA MB 1 45 VAL HB 4.500 . 5.000 2.659 1.926 4.133 . 0 0 "[ . 1 . 2 ]" 3
37 1 20 LEU QB 1 22 ILE MD 4.500 . 5.000 2.970 2.631 3.230 . 0 0 "[ . 1 . 2 ]" 3
38 1 20 LEU MD1 1 27 VAL MG2 4.500 . 5.000 3.476 3.151 3.990 . 0 0 "[ . 1 . 2 ]" 3
39 1 20 LEU MD2 1 38 ASP HA 4.500 . 5.000 2.812 1.966 4.154 . 0 0 "[ . 1 . 2 ]" 3
40 1 20 LEU MD2 1 41 ARG QG 4.500 . 5.000 3.393 1.833 4.187 . 0 0 "[ . 1 . 2 ]" 3
41 1 20 LEU MD2 1 41 ARG QD 4.500 . 5.000 2.759 1.888 4.006 . 0 0 "[ . 1 . 2 ]" 3
42 1 20 LEU MD2 1 42 LEU H 4.500 . 5.000 3.082 2.575 4.656 . 0 0 "[ . 1 . 2 ]" 3
43 1 22 ILE HB 1 26 ALA MB 4.500 . 5.000 2.352 1.997 2.727 . 0 0 "[ . 1 . 2 ]" 3
44 1 22 ILE MD 1 27 VAL MG2 4.500 . 5.000 2.042 1.857 2.336 . 0 0 "[ . 1 . 2 ]" 3
45 1 23 SER QB 1 24 ASP QB 4.500 . 5.000 4.405 3.695 4.720 . 0 0 "[ . 1 . 2 ]" 3
46 1 23 SER QB 1 25 ALA MB 4.500 . 5.000 3.033 2.721 3.471 . 0 0 "[ . 1 . 2 ]" 3
47 1 23 SER HB3 1 26 ALA MB 6.000 . 6.000 4.256 2.918 4.866 . 0 0 "[ . 1 . 2 ]" 3
48 1 24 ASP QB 1 27 VAL MG2 4.500 . 5.000 4.318 3.907 4.954 . 0 0 "[ . 1 . 2 ]" 3
49 1 32 GLU QB 1 33 VAL MG2 4.500 . 5.000 2.427 2.240 2.577 . 0 0 "[ . 1 . 2 ]" 3
50 1 33 VAL HA 1 34 ILE MG 4.500 . 5.000 4.002 3.771 4.177 . 0 0 "[ . 1 . 2 ]" 3
51 1 34 ILE HB 1 35 PRO HD3 4.500 . 5.000 3.083 2.807 3.705 . 0 0 "[ . 1 . 2 ]" 3
52 1 34 ILE HB 1 35 PRO HD2 4.500 . 5.000 2.072 1.936 2.286 . 0 0 "[ . 1 . 2 ]" 3
53 1 34 ILE HB 1 39 ALA MB 4.500 . 5.000 3.614 3.223 4.054 . 0 0 "[ . 1 . 2 ]" 3
54 1 34 ILE MD 1 35 PRO HD3 6.000 . 6.000 4.949 4.765 5.403 . 0 0 "[ . 1 . 2 ]" 3
55 1 35 PRO HA 1 36 GLU QB 4.500 . 5.000 4.156 4.066 4.220 . 0 0 "[ . 1 . 2 ]" 3
56 1 24 ASP HA 1 27 VAL HB 4.500 . 5.000 3.163 2.888 3.651 . 0 0 "[ . 1 . 2 ]" 3
57 1 38 ASP HA 1 41 ARG HD3 4.500 . 5.000 4.248 2.802 5.004 0.004 18 0 "[ . 1 . 2 ]" 3
58 1 38 ASP HA 1 41 ARG HD2 4.500 . 5.000 4.142 2.851 5.002 0.002 8 0 "[ . 1 . 2 ]" 3
59 1 39 ALA MB 1 52 TYR QB 4.500 . 5.000 3.957 3.340 4.322 . 0 0 "[ . 1 . 2 ]" 3
60 1 41 ARG HA 1 44 ILE MD 4.500 . 5.000 3.137 1.823 4.020 . 0 0 "[ . 1 . 2 ]" 3
61 1 41 ARG HA 1 44 ILE HB 4.500 . 5.000 3.351 2.939 3.684 . 0 0 "[ . 1 . 2 ]" 3
62 1 42 LEU HA 1 45 VAL HB 4.500 . 5.000 4.043 2.519 4.595 . 0 0 "[ . 1 . 2 ]" 3
63 1 43 GLU QB 1 52 TYR H 4.500 . 5.000 3.551 2.970 4.288 . 0 0 "[ . 1 . 2 ]" 3
64 1 46 THR HB 1 49 ALA MB 4.500 . 5.000 1.935 1.816 2.332 . 0 0 "[ . 1 . 2 ]" 3
65 1 52 TYR HA 1 53 GLN QG 4.500 . 5.000 3.902 3.337 4.787 . 0 0 "[ . 1 . 2 ]" 3
66 1 53 GLN HA 1 54 GLU QG 4.500 . 5.000 4.190 3.413 4.993 . 0 0 "[ . 1 . 2 ]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 10
_Distance_constraint_stats_list.Viol_count 4
_Distance_constraint_stats_list.Viol_total 0.191
_Distance_constraint_stats_list.Viol_max 0.005
_Distance_constraint_stats_list.Viol_rms 0.0004
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0023
_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 1 MET 0.009 0.005 16 0 "[ . 1 . 2 ]"
1 13 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 14 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 15 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 16 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 19 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 20 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 24 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 27 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 28 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 33 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 34 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 50 LEU 0.009 0.005 16 0 "[ . 1 . 2 ]"
1 51 LYS 0.000 0.000 13 0 "[ . 1 . 2 ]"
1 53 GLN 0.000 0.000 13 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 14 ARG H 1 15 ALA H 4.500 . 5.000 2.814 2.675 2.944 . 0 0 "[ . 1 . 2 ]" 4
2 1 33 VAL HA 1 34 ILE H 4.500 . 5.000 2.151 2.139 2.200 . 0 0 "[ . 1 . 2 ]" 4
3 1 1 MET ME 1 50 LEU H 4.500 . 5.000 4.435 3.735 5.005 0.005 16 0 "[ . 1 . 2 ]" 4
4 1 51 LYS QE 1 53 GLN QE 4.500 . 5.000 4.055 2.122 4.998 . 0 0 "[ . 1 . 2 ]" 4
5 1 51 LYS QG 1 53 GLN QE 4.500 . 5.000 3.677 2.195 5.000 . 13 0 "[ . 1 . 2 ]" 4
6 1 27 VAL HB 1 28 SER H 4.500 . 5.000 2.501 2.229 2.771 . 0 0 "[ . 1 . 2 ]" 4
7 1 13 GLN QE 1 24 ASP QB 4.500 . 5.000 4.120 2.295 4.918 . 0 0 "[ . 1 . 2 ]" 4
8 1 16 VAL HA 1 20 LEU H 4.500 . 5.000 4.146 3.731 4.893 . 0 0 "[ . 1 . 2 ]" 4
9 1 13 GLN HE21 1 28 SER HA 4.500 . 5.000 3.477 2.131 4.745 . 0 0 "[ . 1 . 2 ]" 4
10 1 19 ALA HA 1 20 LEU H 4.500 . 5.000 3.552 3.518 3.571 . 0 0 "[ . 1 . 2 ]" 4
stop_
save_
save_distance_constraint_statistics_5
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 5
_Distance_constraint_stats_list.Constraint_count 10
_Distance_constraint_stats_list.Viol_count 51
_Distance_constraint_stats_list.Viol_total 9.237
_Distance_constraint_stats_list.Viol_max 0.024
_Distance_constraint_stats_list.Viol_rms 0.0048
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0021
_Distance_constraint_stats_list.Viol_average_violations_only 0.0086
_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 1 MET 0.163 0.022 3 0 "[ . 1 . 2 ]"
1 3 LYS 0.000 0.000 6 0 "[ . 1 . 2 ]"
1 7 ILE 0.000 0.000 6 0 "[ . 1 . 2 ]"
1 13 GLN 0.227 0.024 18 0 "[ . 1 . 2 ]"
1 16 VAL 0.227 0.024 18 0 "[ . 1 . 2 ]"
1 30 TRP 0.024 0.009 20 0 "[ . 1 . 2 ]"
1 34 ILE 0.163 0.022 3 0 "[ . 1 . 2 ]"
1 38 ASP 0.024 0.009 20 0 "[ . 1 . 2 ]"
1 41 ARG 0.025 0.013 7 0 "[ . 1 . 2 ]"
1 45 VAL 0.025 0.013 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 3 LYS O 1 7 ILE H 2.000 . 2.300 2.039 1.803 2.300 0.000 6 0 "[ . 1 . 2 ]" 5
2 1 3 LYS O 1 7 ILE N 3.000 2.400 3.300 3.004 2.779 3.265 . 0 0 "[ . 1 . 2 ]" 5
3 1 13 GLN O 1 16 VAL H 2.000 . 2.300 2.309 2.264 2.324 0.024 18 0 "[ . 1 . 2 ]" 5
4 1 13 GLN O 1 16 VAL N 3.000 2.400 3.300 2.879 2.800 2.989 . 0 0 "[ . 1 . 2 ]" 5
5 1 41 ARG O 1 45 VAL H 2.000 . 2.300 2.059 1.723 2.313 0.013 7 0 "[ . 1 . 2 ]" 5
6 1 41 ARG O 1 45 VAL N 3.000 2.400 3.300 3.023 2.683 3.286 . 0 0 "[ . 1 . 2 ]" 5
7 1 1 MET O 1 34 ILE H 2.000 . 2.300 2.308 2.301 2.322 0.022 3 0 "[ . 1 . 2 ]" 5
8 1 1 MET O 1 34 ILE N 3.000 2.400 3.300 3.200 3.137 3.266 . 0 0 "[ . 1 . 2 ]" 5
9 1 30 TRP HE1 1 38 ASP OD2 2.000 . 2.300 2.221 2.045 2.309 0.009 20 0 "[ . 1 . 2 ]" 5
10 1 30 TRP NE1 1 38 ASP OD2 3.000 2.400 3.300 2.832 2.679 2.963 . 0 0 "[ . 1 . 2 ]" 5
stop_
save_
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