NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
390210 |
1o8r   |
5603 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1o8r
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 531
_Distance_constraint_stats_list.Viol_count 921
_Distance_constraint_stats_list.Viol_total 2958.469
_Distance_constraint_stats_list.Viol_max 1.969
_Distance_constraint_stats_list.Viol_rms 0.0784
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0062
_Distance_constraint_stats_list.Viol_average_violations_only 0.1071
_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 VAL 0.032 0.011 19 0 "[ . 1 . 2 . 3]"
1 2 THR 0.610 0.059 9 0 "[ . 1 . 2 . 3]"
1 3 VAL 0.022 0.016 19 0 "[ . 1 . 2 . 3]"
1 4 GLN 0.327 0.028 27 0 "[ . 1 . 2 . 3]"
1 5 ASP 0.495 0.073 21 0 "[ . 1 . 2 . 3]"
1 6 GLY 0.610 0.073 21 0 "[ . 1 . 2 . 3]"
1 7 ASN 0.283 0.078 15 0 "[ . 1 . 2 . 3]"
1 8 PHE 5.887 0.261 21 0 "[ . 1 . 2 . 3]"
1 9 SER 0.005 0.005 15 0 "[ . 1 . 2 . 3]"
1 10 PHE 2.503 0.227 3 0 "[ . 1 . 2 . 3]"
1 11 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 12 LEU 0.559 0.537 3 1 "[ + . 1 . 2 . 3]"
1 13 GLU 0.783 0.064 24 0 "[ . 1 . 2 . 3]"
1 14 SER 1.296 0.057 27 0 "[ . 1 . 2 . 3]"
1 15 VAL 0.212 0.087 27 0 "[ . 1 . 2 . 3]"
1 16 LYS 0.452 0.058 18 0 "[ . 1 . 2 . 3]"
1 17 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 18 LEU 2.012 0.236 22 0 "[ . 1 . 2 . 3]"
1 19 LYS 0.375 0.058 18 0 "[ . 1 . 2 . 3]"
1 20 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 21 LEU 0.070 0.035 27 0 "[ . 1 . 2 . 3]"
1 22 GLN 0.132 0.035 27 0 "[ . 1 . 2 . 3]"
1 23 GLU 0.062 0.029 22 0 "[ . 1 . 2 . 3]"
1 24 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 25 GLN 0.482 0.064 26 0 "[ . 1 . 2 . 3]"
1 26 GLU 0.482 0.064 26 0 "[ . 1 . 2 . 3]"
1 27 PRO 0.441 0.068 26 0 "[ . 1 . 2 . 3]"
1 28 ARG 0.461 0.068 26 0 "[ . 1 . 2 . 3]"
1 29 VAL 0.021 0.012 4 0 "[ . 1 . 2 . 3]"
1 30 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 31 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 32 LEU 0.056 0.056 30 0 "[ . 1 . 2 . 3]"
1 33 ARG 0.895 0.064 24 0 "[ . 1 . 2 . 3]"
1 34 ASN 0.214 0.068 3 0 "[ . 1 . 2 . 3]"
1 35 PHE 0.218 0.068 3 0 "[ . 1 . 2 . 3]"
1 36 ALA 0.090 0.062 6 0 "[ . 1 . 2 . 3]"
1 37 PRO 0.910 0.286 16 0 "[ . 1 . 2 . 3]"
1 38 ILE 0.910 0.286 16 0 "[ . 1 . 2 . 3]"
1 39 PRO 0.178 0.099 30 0 "[ . 1 . 2 . 3]"
1 40 GLY 0.353 0.055 6 0 "[ . 1 . 2 . 3]"
1 41 GLU 0.639 0.055 6 0 "[ . 1 . 2 . 3]"
1 42 PRO 0.030 0.030 20 0 "[ . 1 . 2 . 3]"
1 43 VAL 7.162 1.199 30 5 "[ - . 1 * ** . +]"
1 44 VAL 0.234 0.070 12 0 "[ . 1 . 2 . 3]"
1 46 ILE 0.485 0.113 28 0 "[ . 1 . 2 . 3]"
1 48 CYS 0.574 0.113 28 0 "[ . 1 . 2 . 3]"
1 49 SER 1.984 0.086 23 0 "[ . 1 . 2 . 3]"
1 50 ASN 9.302 1.199 30 5 "[ - . 1 * ** . +]"
1 51 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 52 ASN 0.785 0.109 10 0 "[ . 1 . 2 . 3]"
1 53 PHE 2.809 0.137 10 0 "[ . 1 . 2 . 3]"
1 54 PRO 0.455 0.063 13 0 "[ . 1 . 2 . 3]"
1 55 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 56 GLU 0.923 0.043 18 0 "[ . 1 . 2 . 3]"
1 57 LEU 3.769 0.364 30 0 "[ . 1 . 2 . 3]"
1 58 LYS 1.145 0.150 13 0 "[ . 1 . 2 . 3]"
1 59 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 60 LEU 5.830 0.224 13 0 "[ . 1 . 2 . 3]"
1 61 CYS 0.313 0.040 29 0 "[ . 1 . 2 . 3]"
1 62 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 63 GLU 0.008 0.006 17 0 "[ . 1 . 2 . 3]"
1 64 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 65 ASN 51.228 1.969 17 30 [****************+**-**********]
1 66 ALA 0.355 0.045 8 0 "[ . 1 . 2 . 3]"
1 67 GLN 0.146 0.042 20 0 "[ . 1 . 2 . 3]"
1 68 GLU 0.001 0.001 26 0 "[ . 1 . 2 . 3]"
1 69 ILE 52.071 1.969 17 30 [****************+**-**********]
1 70 LEU 0.770 0.092 29 0 "[ . 1 . 2 . 3]"
1 71 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 72 ARG 1.115 0.099 30 0 "[ . 1 . 2 . 3]"
1 73 LEU 2.380 0.537 3 1 "[ + . 1 . 2 . 3]"
1 74 GLU 1.427 0.049 29 0 "[ . 1 . 2 . 3]"
1 75 GLU 0.106 0.021 5 0 "[ . 1 . 2 . 3]"
1 76 ILE 0.231 0.021 5 0 "[ . 1 . 2 . 3]"
1 77 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 78 GLU 0.119 0.057 23 0 "[ . 1 . 2 . 3]"
1 79 ASP 2.130 0.393 11 0 "[ . 1 . 2 . 3]"
1 80 PRO 1.420 0.188 27 0 "[ . 1 . 2 . 3]"
1 81 GLY 2.925 0.952 19 2 "[ . 1 . +2 . - 3]"
1 82 THR 0.060 0.027 29 0 "[ . 1 . 2 . 3]"
1 83 CYS 3.098 0.188 27 0 "[ . 1 . 2 . 3]"
1 84 GLU 2.749 0.952 19 2 "[ . 1 . +2 . - 3]"
1 85 ILE 0.413 0.104 25 0 "[ . 1 . 2 . 3]"
1 86 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 87 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 88 TYR 0.060 0.027 29 0 "[ . 1 . 2 . 3]"
1 89 ALA 0.012 0.007 13 0 "[ . 1 . 2 . 3]"
1 90 ALA 0.497 0.059 27 0 "[ . 1 . 2 . 3]"
1 91 CYS 1.979 0.168 21 0 "[ . 1 . 2 . 3]"
1 92 THR 1.103 0.168 21 0 "[ . 1 . 2 . 3]"
1 93 GLY 0.141 0.074 12 0 "[ . 1 . 2 . 3]"
1 94 CYS 0.678 0.185 16 0 "[ . 1 . 2 . 3]"
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 VAL MG1 1 73 LEU MD2 0.000 . 5.000 2.551 1.647 4.520 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 3 VAL MG1 1 90 ALA MB 0.000 . 5.000 3.639 3.001 4.872 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 4 GLN HA 1 10 PHE HB2 0.000 . 3.500 3.503 3.364 3.528 0.028 27 0 "[ . 1 . 2 . 3]" 1
4 1 2 THR HG1 1 10 PHE HA 0.000 . 3.500 3.449 3.080 3.549 0.049 21 0 "[ . 1 . 2 . 3]" 1
5 1 10 PHE HB3 1 57 LEU QD 0.000 . 5.000 2.255 1.711 2.679 . 0 0 "[ . 1 . 2 . 3]" 1
6 1 10 PHE HB2 1 57 LEU QD 0.000 . 5.000 3.252 2.797 3.892 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 2 THR HA 1 11 SER HA 0.000 . 5.000 3.284 2.768 3.644 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 2 THR HG1 1 11 SER HA 0.000 . 5.000 2.241 1.826 3.026 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 15 VAL QG 1 53 PHE HB2 0.000 . 5.000 4.942 4.841 5.024 0.024 15 0 "[ . 1 . 2 . 3]" 1
10 1 15 VAL QG 1 57 LEU QD 0.000 . 3.500 2.108 1.781 2.318 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 15 VAL QG 1 73 LEU HA 0.000 . 5.000 3.721 2.996 4.186 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 15 VAL QG 1 73 LEU HB3 0.000 . 5.000 2.269 1.668 3.175 . 0 0 "[ . 1 . 2 . 3]" 1
13 1 15 VAL QG 1 73 LEU MD2 0.000 . 5.000 3.030 1.745 4.094 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 21 LEU QD 1 53 PHE HA 0.000 . 3.500 3.126 2.026 3.491 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 60 LEU HB2 1 66 ALA HA 0.000 . 5.000 4.722 4.269 5.029 0.029 15 0 "[ . 1 . 2 . 3]" 1
16 1 60 LEU QD 1 66 ALA HA 0.000 . 5.000 2.879 1.768 3.891 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 60 LEU HB3 1 66 ALA MB 0.000 . 3.500 3.007 1.924 3.545 0.045 8 0 "[ . 1 . 2 . 3]" 1
18 1 60 LEU QD 1 66 ALA MB 0.000 . 5.000 3.303 1.815 4.112 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 60 LEU QD 1 69 ILE HB 0.000 . 5.000 2.455 1.689 3.493 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 18 LEU QD 1 74 GLU HA 0.000 . 5.000 4.817 4.396 4.970 . 0 0 "[ . 1 . 2 . 3]" 1
21 1 82 THR HB 1 88 TYR HA 0.000 . 5.000 4.679 4.267 5.013 0.013 6 0 "[ . 1 . 2 . 3]" 1
22 1 82 THR HB 1 88 TYR QB 0.000 . 5.000 2.745 2.224 3.532 . 0 0 "[ . 1 . 2 . 3]" 1
23 1 83 CYS HB3 1 91 CYS HA 0.000 . 5.000 5.024 4.760 5.147 0.147 27 0 "[ . 1 . 2 . 3]" 1
24 1 83 CYS HB2 1 90 ALA HA 0.000 . 5.000 5.013 4.937 5.059 0.059 27 0 "[ . 1 . 2 . 3]" 1
25 1 83 CYS HA 1 91 CYS HB3 0.000 . 5.000 3.562 3.261 3.824 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 83 CYS HA 1 91 CYS HB2 0.000 . 5.000 1.854 1.637 2.158 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 37 PRO HA 1 38 ILE MD 0.000 . 3.500 3.078 2.282 3.588 0.088 6 0 "[ . 1 . 2 . 3]" 1
28 1 37 PRO HA 1 38 ILE QG 0.000 . 5.000 3.914 3.064 4.801 . 0 0 "[ . 1 . 2 . 3]" 1
29 1 41 GLU HA 1 42 PRO QD 0.000 . 3.500 1.976 1.824 2.205 . 0 0 "[ . 1 . 2 . 3]" 1
30 1 50 ASN HA 1 51 PRO HD3 0.000 . 3.500 2.109 1.893 2.223 . 0 0 "[ . 1 . 2 . 3]" 1
31 1 50 ASN HA 1 51 PRO HD2 0.000 . 3.500 2.022 1.916 2.221 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 63 GLU HA 1 64 PRO HD3 0.000 . 3.500 1.926 1.878 1.984 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 63 GLU HA 1 64 PRO HD2 0.000 . 3.500 2.284 2.188 2.389 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 79 ASP HA 1 80 PRO HD3 0.000 . 3.500 2.050 1.913 2.683 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 79 ASP HA 1 80 PRO HD2 0.000 . 5.000 2.315 1.881 2.582 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 91 CYS HA 1 92 THR HG1 0.000 . 5.000 3.307 2.895 3.570 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 91 CYS HB3 1 92 THR HG1 0.000 . 5.000 4.620 4.363 4.809 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 91 CYS HB2 1 92 THR HG1 0.000 . 5.000 5.024 4.923 5.168 0.168 21 0 "[ . 1 . 2 . 3]" 1
39 1 4 GLN HA 1 9 SER HA 0.000 . 5.000 2.480 1.920 3.126 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 4 GLN QG 1 9 SER QB 0.000 . 5.000 3.841 2.168 4.953 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 14 SER HA 1 18 LEU HB2 0.000 . 5.000 4.820 4.242 5.001 0.001 4 0 "[ . 1 . 2 . 3]" 1
42 1 14 SER HB3 1 18 LEU HB2 0.000 . 5.000 4.964 4.376 5.047 0.047 26 0 "[ . 1 . 2 . 3]" 1
43 1 14 SER HB2 1 18 LEU HB2 0.000 . 5.000 5.023 4.911 5.057 0.057 27 0 "[ . 1 . 2 . 3]" 1
44 1 15 VAL HA 1 18 LEU HB2 0.000 . 5.000 1.839 1.632 3.036 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 15 VAL QG 1 18 LEU HB2 0.000 . 5.000 3.345 3.030 4.046 . 0 0 "[ . 1 . 2 . 3]" 1
46 1 15 VAL QG 1 18 LEU QD 0.000 . 5.000 2.578 2.140 3.136 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 54 PRO HB3 1 57 LEU QD 0.000 . 5.000 2.864 2.305 3.444 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 54 PRO HB3 1 57 LEU HG 0.000 . 5.000 4.073 3.393 5.063 0.063 13 0 "[ . 1 . 2 . 3]" 1
49 1 54 PRO HB2 1 57 LEU QD 0.000 . 5.000 1.970 1.552 2.437 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 54 PRO HB2 1 57 LEU HG 0.000 . 5.000 2.561 1.778 3.807 . 0 0 "[ . 1 . 2 . 3]" 1
51 1 54 PRO QG 1 57 LEU QD 0.000 . 5.000 1.758 1.621 2.043 . 0 0 "[ . 1 . 2 . 3]" 1
52 1 65 ASN HB3 1 69 ILE HB 0.000 . 5.000 4.797 4.256 5.007 0.007 17 0 "[ . 1 . 2 . 3]" 1
53 1 65 ASN HB2 1 69 ILE HB 0.000 . 5.000 4.936 4.576 5.019 0.019 3 0 "[ . 1 . 2 . 3]" 1
54 1 66 ALA HA 1 69 ILE HB 0.000 . 3.500 2.228 1.951 2.468 . 0 0 "[ . 1 . 2 . 3]" 1
55 1 66 ALA HA 1 69 ILE QG 0.000 . 5.000 3.155 2.969 3.376 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 74 GLU HA 1 77 ALA MB 0.000 . 3.500 2.343 2.059 2.546 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 82 THR HA 1 85 ILE HB 0.000 . 5.000 4.582 4.478 4.806 . 0 0 "[ . 1 . 2 . 3]" 1
58 1 82 THR HB 1 87 ALA MB 0.000 . 5.000 1.767 1.710 1.967 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 86 CYS HA 1 91 CYS HB2 0.000 . 5.000 3.276 3.016 3.935 . 0 0 "[ . 1 . 2 . 3]" 1
60 1 7 ASN HB2 1 7 ASN HD21 0.000 . 3.500 2.694 2.300 3.578 0.078 15 0 "[ . 1 . 2 . 3]" 1
61 1 7 ASN H 1 7 ASN HB2 0.000 . 3.500 2.428 2.302 3.563 0.063 24 0 "[ . 1 . 2 . 3]" 1
62 1 7 ASN H 1 7 ASN HD21 0.000 . 5.000 3.850 3.025 4.852 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 8 PHE H 1 8 PHE HB3 0.000 . 3.500 3.625 2.418 3.761 0.261 21 0 "[ . 1 . 2 . 3]" 1
64 1 8 PHE H 1 8 PHE QD 0.000 . 5.000 2.661 2.204 4.156 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 10 PHE H 1 10 PHE QD 0.000 . 5.000 3.255 2.255 3.541 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 35 PHE H 1 35 PHE HB2 0.000 . 3.500 2.796 1.985 3.492 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 35 PHE H 1 35 PHE QD 0.000 . 5.000 3.650 2.040 4.518 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 50 ASN H 1 50 ASN QD 0.000 . 5.000 4.084 2.940 4.411 . 0 0 "[ . 1 . 2 . 3]" 1
69 1 52 ASN HB2 1 52 ASN HD21 0.000 . 3.500 2.850 2.317 3.609 0.109 10 0 "[ . 1 . 2 . 3]" 1
70 1 52 ASN H 1 52 ASN HD21 0.000 . 5.000 4.263 3.161 5.095 0.095 2 0 "[ . 1 . 2 . 3]" 1
71 1 53 PHE H 1 53 PHE QD 0.000 . 5.000 1.781 1.663 1.908 . 0 0 "[ . 1 . 2 . 3]" 1
72 1 56 GLU H 1 56 GLU HB3 0.000 . 3.500 3.381 2.556 3.543 0.043 18 0 "[ . 1 . 2 . 3]" 1
73 1 61 CYS H 1 61 CYS HB3 0.000 . 3.500 3.010 2.156 3.527 0.027 9 0 "[ . 1 . 2 . 3]" 1
74 1 72 ARG H 1 72 ARG HE 0.000 . 5.000 4.362 3.391 5.032 0.032 27 0 "[ . 1 . 2 . 3]" 1
75 1 74 GLU H 1 74 GLU HB3 0.000 . 3.500 3.528 3.517 3.537 0.037 19 0 "[ . 1 . 2 . 3]" 1
76 1 79 ASP H 1 79 ASP HB3 0.000 . 3.500 3.335 2.605 3.893 0.393 11 0 "[ . 1 . 2 . 3]" 1
77 1 88 TYR H 1 88 TYR QD 0.000 . 5.000 3.857 2.625 4.407 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 91 CYS H 1 91 CYS HB3 0.000 . 3.500 3.258 2.861 3.388 . 0 0 "[ . 1 . 2 . 3]" 1
79 1 94 CYS H 1 94 CYS HB2 0.000 . 3.500 2.629 1.972 3.685 0.185 16 0 "[ . 1 . 2 . 3]" 1
80 1 5 ASP HB3 1 6 GLY H 0.000 . 5.000 3.731 1.749 4.436 . 0 0 "[ . 1 . 2 . 3]" 1
81 1 6 GLY H 1 8 PHE QD 0.000 . 5.000 4.824 4.109 5.066 0.066 15 0 "[ . 1 . 2 . 3]" 1
82 1 13 GLU H 1 15 VAL H 0.000 . 5.000 4.146 3.863 4.402 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 15 VAL H 1 17 LYS H 0.000 . 5.000 4.394 4.169 4.649 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 13 GLU HA 1 17 LYS H 0.000 . 5.000 3.940 3.390 4.401 . 0 0 "[ . 1 . 2 . 3]" 1
85 1 70 LEU MD1 1 72 ARG H 0.000 . 5.000 4.375 4.187 5.092 0.092 29 0 "[ . 1 . 2 . 3]" 1
86 1 70 LEU MD2 1 72 ARG H 0.000 . 5.000 4.986 4.824 5.044 0.044 29 0 "[ . 1 . 2 . 3]" 1
87 1 53 PHE QE 1 61 CYS H 0.000 . 5.000 3.999 3.754 4.303 . 0 0 "[ . 1 . 2 . 3]" 1
88 1 53 PHE QE 1 60 LEU H 0.000 . 5.000 5.081 5.025 5.137 0.137 10 0 "[ . 1 . 2 . 3]" 1
89 1 61 CYS H 1 66 ALA MB 0.000 . 5.000 3.834 3.520 4.251 . 0 0 "[ . 1 . 2 . 3]" 1
90 1 67 GLN H 1 69 ILE H 0.000 . 5.000 4.083 4.006 4.149 . 0 0 "[ . 1 . 2 . 3]" 1
91 1 65 ASN HB3 1 68 GLU H 0.000 . 5.000 4.403 3.979 4.758 . 0 0 "[ . 1 . 2 . 3]" 1
92 1 68 GLU H 1 70 LEU H 0.000 . 5.000 4.153 3.896 4.336 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 69 ILE H 1 71 GLN H 0.000 . 5.000 4.604 4.392 4.933 . 0 0 "[ . 1 . 2 . 3]" 1
94 1 71 GLN H 1 73 LEU H 0.000 . 5.000 4.606 4.439 4.779 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 69 ILE HA 1 73 LEU H 0.000 . 5.000 3.946 3.509 4.333 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 74 GLU H 1 77 ALA MB 0.000 . 5.000 4.219 4.008 4.352 . 0 0 "[ . 1 . 2 . 3]" 1
97 1 74 GLU H 1 76 ILE H 0.000 . 5.000 4.580 4.422 4.683 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 75 GLU H 1 77 ALA H 0.000 . 5.000 4.036 3.785 4.169 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 74 GLU HA 1 76 ILE H 0.000 . 5.000 4.872 4.728 5.020 0.020 22 0 "[ . 1 . 2 . 3]" 1
100 1 76 ILE HB 1 78 GLU H 0.000 . 5.000 4.915 4.715 5.016 0.016 23 0 "[ . 1 . 2 . 3]" 1
101 1 76 ILE MG 1 78 GLU H 0.000 . 5.000 4.865 4.754 4.970 . 0 0 "[ . 1 . 2 . 3]" 1
102 1 78 GLU QG 1 79 ASP H 0.000 . 5.000 3.771 3.411 4.301 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 77 ALA MB 1 79 ASP H 0.000 . 5.000 4.540 4.186 4.641 . 0 0 "[ . 1 . 2 . 3]" 1
104 1 85 ILE HB 1 86 CYS H 0.000 . 5.000 4.468 4.420 4.546 . 0 0 "[ . 1 . 2 . 3]" 1
105 1 85 ILE HG12 1 86 CYS H 0.000 . 5.000 3.349 3.141 3.673 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 84 GLU HA 1 86 CYS H 0.000 . 5.000 3.814 3.636 3.921 . 0 0 "[ . 1 . 2 . 3]" 1
107 1 84 GLU HA 1 85 ILE H 0.000 . 5.000 3.554 3.517 3.589 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 83 CYS HB3 1 85 ILE H 0.000 . 5.000 4.748 4.598 5.104 0.104 25 0 "[ . 1 . 2 . 3]" 1
109 1 82 THR HA 1 84 GLU H 0.000 . 5.000 4.440 4.230 4.581 . 0 0 "[ . 1 . 2 . 3]" 1
110 1 82 THR HG1 1 83 CYS H 0.000 . 5.000 2.815 2.016 3.469 . 0 0 "[ . 1 . 2 . 3]" 1
111 1 82 THR H 1 84 GLU H 0.000 . 5.000 4.598 3.932 4.874 . 0 0 "[ . 1 . 2 . 3]" 1
112 1 79 ASP HB3 1 81 GLY H 0.000 . 5.000 4.223 2.921 5.045 0.045 4 0 "[ . 1 . 2 . 3]" 1
113 1 88 TYR H 1 91 CYS HB2 0.000 . 5.000 4.484 4.193 4.648 . 0 0 "[ . 1 . 2 . 3]" 1
114 1 88 TYR H 1 91 CYS H 0.000 . 5.000 4.248 4.059 4.495 . 0 0 "[ . 1 . 2 . 3]" 1
115 1 88 TYR QB 1 90 ALA H 0.000 . 5.000 2.336 2.060 2.604 . 0 0 "[ . 1 . 2 . 3]" 1
116 1 88 TYR QB 1 91 CYS H 0.000 . 5.000 3.991 3.617 4.294 . 0 0 "[ . 1 . 2 . 3]" 1
117 1 91 CYS HB2 1 92 THR H 0.000 . 5.000 4.537 3.796 4.628 . 0 0 "[ . 1 . 2 . 3]" 1
118 1 4 GLN H 1 92 THR H 0.000 . 5.000 3.977 2.917 4.771 . 0 0 "[ . 1 . 2 . 3]" 1
119 1 4 GLN HA 1 6 GLY H 0.000 . 5.000 3.909 3.272 5.005 0.005 5 0 "[ . 1 . 2 . 3]" 1
120 1 14 SER H 1 16 LYS H 0.000 . 5.000 4.498 4.393 4.694 . 0 0 "[ . 1 . 2 . 3]" 1
121 1 11 SER H 1 12 LEU H 0.000 . 5.000 4.659 4.615 4.702 . 0 0 "[ . 1 . 2 . 3]" 1
122 1 89 ALA H 1 91 CYS H 0.000 . 5.000 4.889 4.591 5.007 0.007 13 0 "[ . 1 . 2 . 3]" 1
123 1 81 GLY H 1 84 GLU HB3 0.000 . 5.000 4.510 4.029 5.952 0.952 19 2 "[ . 1 . +2 . - 3]" 1
124 1 81 GLY HA2 1 83 CYS H 0.000 . 5.000 3.542 3.315 4.888 . 0 0 "[ . 1 . 2 . 3]" 1
125 1 86 CYS H 1 88 TYR H 0.000 . 5.000 4.182 3.890 4.341 . 0 0 "[ . 1 . 2 . 3]" 1
126 1 91 CYS HB3 1 92 THR H 0.000 . 5.000 3.707 2.695 3.993 . 0 0 "[ . 1 . 2 . 3]" 1
127 1 1 VAL HA 1 92 THR H 0.000 . 5.000 4.229 3.166 5.011 0.011 19 0 "[ . 1 . 2 . 3]" 1
128 1 1 VAL HA 1 94 CYS H 0.000 . 5.000 4.347 2.353 5.010 0.010 18 0 "[ . 1 . 2 . 3]" 1
129 1 18 LEU QD 1 57 LEU QD 1.800 . 5.300 3.104 2.286 3.607 . 0 0 "[ . 1 . 2 . 3]" 1
130 1 15 VAL HA 1 57 LEU QD 1.800 . 5.300 3.989 3.404 4.365 . 0 0 "[ . 1 . 2 . 3]" 1
131 1 15 VAL H 1 57 LEU QD 1.800 . 6.800 4.233 3.942 4.641 . 0 0 "[ . 1 . 2 . 3]" 1
132 1 10 PHE QD 1 57 LEU QD 1.800 . 4.500 2.225 1.756 2.442 0.044 15 0 "[ . 1 . 2 . 3]" 1
133 1 53 PHE QD 1 57 LEU QD 1.800 . 6.800 2.936 2.473 3.696 . 0 0 "[ . 1 . 2 . 3]" 1
134 1 53 PHE QE 1 57 LEU QD 1.800 . 6.800 3.137 2.780 3.476 . 0 0 "[ . 1 . 2 . 3]" 1
135 1 53 PHE HZ 1 57 LEU QD 1.800 . 6.800 4.665 4.429 5.078 . 0 0 "[ . 1 . 2 . 3]" 1
136 1 10 PHE HZ 1 57 LEU QD 1.800 . 6.800 3.532 2.631 4.764 . 0 0 "[ . 1 . 2 . 3]" 1
137 1 18 LEU QD 1 53 PHE HZ 1.800 . 6.800 5.901 5.403 6.217 . 0 0 "[ . 1 . 2 . 3]" 1
138 1 18 LEU QD 1 53 PHE QE 1.800 . 5.300 4.346 3.639 4.730 . 0 0 "[ . 1 . 2 . 3]" 1
139 1 18 LEU QD 1 53 PHE QD 1.800 . 5.300 2.716 2.112 3.188 . 0 0 "[ . 1 . 2 . 3]" 1
140 1 10 PHE QD 1 73 LEU MD2 2.000 . 4.700 3.325 2.458 4.451 . 0 0 "[ . 1 . 2 . 3]" 1
141 1 10 PHE QD 1 73 LEU MD1 2.000 . 5.500 3.445 2.380 4.521 . 0 0 "[ . 1 . 2 . 3]" 1
142 1 10 PHE HZ 1 73 LEU MD2 2.000 . 7.000 6.551 5.652 7.227 0.227 3 0 "[ . 1 . 2 . 3]" 1
143 1 10 PHE HA 1 57 LEU QD 2.000 . 7.000 3.350 2.529 4.023 . 0 0 "[ . 1 . 2 . 3]" 1
144 1 15 VAL HA 1 18 LEU QD 2.000 . 5.500 2.311 1.994 2.689 0.006 23 0 "[ . 1 . 2 . 3]" 1
145 1 57 LEU QD 1 73 LEU MD2 2.000 . 5.500 3.152 1.636 4.004 0.364 30 0 "[ . 1 . 2 . 3]" 1
146 1 57 LEU QD 1 73 LEU HB2 2.000 . 7.000 4.307 3.889 4.614 . 0 0 "[ . 1 . 2 . 3]" 1
147 1 57 LEU QD 1 73 LEU HB3 2.000 . 7.000 3.881 3.382 4.444 . 0 0 "[ . 1 . 2 . 3]" 1
148 1 3 VAL HA 1 91 CYS HA 2.000 . 5.500 2.917 2.375 3.417 . 0 0 "[ . 1 . 2 . 3]" 1
149 1 18 LEU QD 1 53 PHE HB3 2.000 . 7.000 2.828 2.430 3.435 . 0 0 "[ . 1 . 2 . 3]" 1
150 1 12 LEU QB 1 73 LEU MD2 2.000 . 7.000 6.067 4.846 7.537 0.537 3 1 "[ + . 1 . 2 . 3]" 1
151 1 10 PHE HZ 1 60 LEU HB2 2.000 . 5.500 5.212 3.807 5.531 0.031 19 0 "[ . 1 . 2 . 3]" 1
152 1 2 THR HA 1 11 SER H 2.000 . 7.000 5.736 5.434 6.039 . 0 0 "[ . 1 . 2 . 3]" 1
153 1 11 SER HA 1 13 GLU H 2.000 . 7.000 4.115 4.021 4.202 . 0 0 "[ . 1 . 2 . 3]" 1
154 1 18 LEU H 1 57 LEU QD 2.000 . 7.000 6.511 5.994 6.736 . 0 0 "[ . 1 . 2 . 3]" 1
155 1 60 LEU QD 1 66 ALA H 2.000 . 7.000 4.561 3.339 5.422 . 0 0 "[ . 1 . 2 . 3]" 1
156 1 18 LEU QD 1 73 LEU HB2 2.000 . 5.500 4.595 4.149 5.736 0.236 22 0 "[ . 1 . 2 . 3]" 1
157 1 10 PHE QE 1 73 LEU MD2 2.000 . 5.500 4.803 3.979 5.518 0.018 20 0 "[ . 1 . 2 . 3]" 1
158 1 10 PHE QE 1 73 LEU MD1 2.000 . 5.500 4.548 3.436 5.362 . 0 0 "[ . 1 . 2 . 3]" 1
159 1 10 PHE QE 1 57 LEU QD 2.000 . 4.700 2.709 2.196 3.254 . 0 0 "[ . 1 . 2 . 3]" 1
160 1 53 PHE HB3 1 57 LEU QD 2.000 . 7.000 5.551 5.010 6.075 . 0 0 "[ . 1 . 2 . 3]" 1
161 1 53 PHE HZ 1 60 LEU QD 2.000 . 7.000 5.536 4.947 6.183 . 0 0 "[ . 1 . 2 . 3]" 1
162 1 53 PHE QE 1 60 LEU QD 2.000 . 7.000 4.250 3.081 4.976 . 0 0 "[ . 1 . 2 . 3]" 1
163 1 10 PHE QD 1 60 LEU QD 2.000 . 7.000 3.378 2.343 4.876 . 0 0 "[ . 1 . 2 . 3]" 1
164 1 10 PHE QE 1 60 LEU QD 2.000 . 7.000 2.568 1.776 4.609 0.224 13 0 "[ . 1 . 2 . 3]" 1
165 1 8 PHE QD 1 60 LEU QD 2.000 . 7.000 5.060 3.727 6.629 . 0 0 "[ . 1 . 2 . 3]" 1
166 1 10 PHE HZ 1 60 LEU QD 2.000 . 7.000 3.323 2.191 5.043 . 0 0 "[ . 1 . 2 . 3]" 1
167 1 60 LEU QD 1 73 LEU MD2 2.000 . 5.500 3.458 2.195 4.234 . 0 0 "[ . 1 . 2 . 3]" 1
168 1 57 LEU QD 1 60 LEU QD 2.000 . 5.500 2.266 1.791 3.625 0.209 6 0 "[ . 1 . 2 . 3]" 1
169 1 10 PHE QE 1 60 LEU HB2 2.000 . 7.000 4.748 3.586 5.425 . 0 0 "[ . 1 . 2 . 3]" 1
170 1 9 SER HB2 1 10 PHE QE 2.000 . 7.000 6.390 5.252 7.005 0.005 15 0 "[ . 1 . 2 . 3]" 1
171 1 9 SER HB2 1 10 PHE QD 2.000 . 7.000 5.479 4.576 6.156 . 0 0 "[ . 1 . 2 . 3]" 1
172 1 83 CYS HA 1 88 TYR H 2.000 . 7.000 3.682 2.966 4.101 . 0 0 "[ . 1 . 2 . 3]" 1
173 1 1 VAL QG 1 92 THR H 2.000 . 7.000 4.425 2.523 5.419 . 0 0 "[ . 1 . 2 . 3]" 1
174 1 15 VAL HA 1 18 LEU H 2.000 . 7.000 3.382 3.130 3.525 . 0 0 "[ . 1 . 2 . 3]" 1
175 1 74 GLU HA 1 77 ALA H 2.000 . 7.000 3.600 3.377 3.861 . 0 0 "[ . 1 . 2 . 3]" 1
176 1 76 ILE HA 1 79 ASP H 2.000 . 7.000 3.404 3.217 3.687 . 0 0 "[ . 1 . 2 . 3]" 1
177 1 3 VAL H 1 12 LEU H 0.000 . 5.000 4.313 3.452 4.717 . 0 0 "[ . 1 . 2 . 3]" 1
178 1 2 THR H 1 91 CYS HA 0.000 . 5.000 3.715 2.992 4.578 . 0 0 "[ . 1 . 2 . 3]" 1
179 1 2 THR H 1 92 THR H 0.000 . 5.000 2.843 1.947 3.959 . 0 0 "[ . 1 . 2 . 3]" 1
180 1 3 VAL H 1 10 PHE H 0.000 . 5.000 4.001 3.762 4.243 . 0 0 "[ . 1 . 2 . 3]" 1
181 1 3 VAL H 1 11 SER HA 0.000 . 5.000 3.086 2.598 3.594 . 0 0 "[ . 1 . 2 . 3]" 1
182 1 3 VAL H 1 12 LEU MD1 0.000 . 5.000 3.170 2.059 5.016 0.016 19 0 "[ . 1 . 2 . 3]" 1
183 1 3 VAL H 1 12 LEU MD2 0.000 . 5.000 3.737 2.144 5.006 0.006 17 0 "[ . 1 . 2 . 3]" 1
184 1 4 GLN HE21 1 92 THR HG1 0.000 . 5.000 3.256 2.159 4.345 . 0 0 "[ . 1 . 2 . 3]" 1
185 1 4 GLN HE22 1 92 THR HG1 0.000 . 5.000 3.000 1.783 3.923 . 0 0 "[ . 1 . 2 . 3]" 1
186 1 4 GLN H 1 90 ALA HA 0.000 . 5.000 3.629 3.126 4.330 . 0 0 "[ . 1 . 2 . 3]" 1
187 1 4 GLN H 1 90 ALA MB 0.000 . 5.000 4.384 3.907 4.831 . 0 0 "[ . 1 . 2 . 3]" 1
188 1 4 GLN H 1 91 CYS HA 0.000 . 5.000 3.702 2.987 4.194 . 0 0 "[ . 1 . 2 . 3]" 1
189 1 2 THR HB 1 10 PHE H 0.000 . 5.000 4.756 4.269 5.059 0.059 9 0 "[ . 1 . 2 . 3]" 1
190 1 2 THR HG1 1 10 PHE H 0.000 . 5.000 2.567 2.336 2.957 . 0 0 "[ . 1 . 2 . 3]" 1
191 1 3 VAL HB 1 10 PHE H 0.000 . 5.000 4.367 3.853 4.967 . 0 0 "[ . 1 . 2 . 3]" 1
192 1 4 GLN HA 1 10 PHE H 0.000 . 5.000 2.340 1.951 2.781 . 0 0 "[ . 1 . 2 . 3]" 1
193 1 2 THR HA 1 12 LEU H 0.000 . 5.000 4.472 3.814 4.984 . 0 0 "[ . 1 . 2 . 3]" 1
194 1 13 GLU H 1 33 ARG QB 0.000 . 5.000 5.023 4.921 5.064 0.064 24 0 "[ . 1 . 2 . 3]" 1
195 1 14 SER H 1 26 GLU QG 0.000 . 5.000 4.704 3.914 4.995 . 0 0 "[ . 1 . 2 . 3]" 1
196 1 41 GLU H 1 70 LEU MD1 0.000 . 5.000 2.994 2.270 4.990 . 0 0 "[ . 1 . 2 . 3]" 1
197 1 41 GLU H 1 70 LEU MD2 0.000 . 5.000 4.924 3.288 5.032 0.032 19 0 "[ . 1 . 2 . 3]" 1
198 1 21 LEU HA 1 50 ASN QD 0.000 . 5.000 4.141 3.422 4.857 . 0 0 "[ . 1 . 2 . 3]" 1
199 1 21 LEU QD 1 50 ASN QD 0.000 . 5.000 2.370 1.594 3.619 . 0 0 "[ . 1 . 2 . 3]" 1
200 1 43 VAL QG 1 50 ASN QD 0.000 . 5.000 4.891 3.389 6.199 1.199 30 5 "[ - . 1 * ** . +]" 1
201 1 43 VAL QG 1 50 ASN H 0.000 . 5.000 3.732 2.594 4.489 . 0 0 "[ . 1 . 2 . 3]" 1
202 1 21 LEU QD 1 52 ASN HD21 0.000 . 5.000 3.017 1.803 4.683 . 0 0 "[ . 1 . 2 . 3]" 1
203 1 21 LEU QD 1 52 ASN H 0.000 . 5.000 2.451 1.691 3.991 . 0 0 "[ . 1 . 2 . 3]" 1
204 1 21 LEU QD 1 53 PHE H 0.000 . 5.000 3.497 2.866 4.455 . 0 0 "[ . 1 . 2 . 3]" 1
205 1 10 PHE QE 1 60 LEU H 0.000 . 5.000 4.765 4.121 5.036 0.036 4 0 "[ . 1 . 2 . 3]" 1
206 1 10 PHE HZ 1 60 LEU H 0.000 . 5.000 4.580 3.712 5.024 0.024 9 0 "[ . 1 . 2 . 3]" 1
207 1 60 LEU H 1 69 ILE MD 0.000 . 5.000 5.021 4.938 5.064 0.064 7 0 "[ . 1 . 2 . 3]" 1
208 1 44 VAL QG 1 61 CYS H 0.000 . 5.000 3.867 3.085 4.469 . 0 0 "[ . 1 . 2 . 3]" 1
209 1 44 VAL QG 1 63 GLU H 0.000 . 5.000 3.831 2.838 4.459 . 0 0 "[ . 1 . 2 . 3]" 1
210 1 44 VAL QG 1 66 ALA H 0.000 . 5.000 4.011 3.375 4.408 . 0 0 "[ . 1 . 2 . 3]" 1
211 1 44 VAL QG 1 67 GLN H 0.000 . 5.000 3.601 2.762 4.302 . 0 0 "[ . 1 . 2 . 3]" 1
212 1 60 LEU QD 1 70 LEU H 0.000 . 5.000 3.727 2.518 4.722 . 0 0 "[ . 1 . 2 . 3]" 1
213 1 39 PRO HB3 1 72 ARG H 0.000 . 5.000 4.893 4.443 5.099 0.099 30 0 "[ . 1 . 2 . 3]" 1
214 1 15 VAL QG 1 74 GLU H 0.000 . 5.000 3.888 3.025 4.660 . 0 0 "[ . 1 . 2 . 3]" 1
215 1 18 LEU QD 1 74 GLU H 0.000 . 5.000 4.955 4.850 5.025 0.025 30 0 "[ . 1 . 2 . 3]" 1
216 1 34 ASN HA 1 79 ASP H 0.000 . 5.000 4.550 3.462 5.013 0.013 20 0 "[ . 1 . 2 . 3]" 1
217 1 76 ILE MD 1 83 CYS H 0.000 . 5.000 4.850 4.130 5.013 0.013 19 0 "[ . 1 . 2 . 3]" 1
218 1 76 ILE MG 1 83 CYS H 0.000 . 5.000 4.376 3.667 4.820 . 0 0 "[ . 1 . 2 . 3]" 1
219 1 1 VAL QG 1 86 CYS H 0.000 . 5.000 4.156 2.991 4.722 . 0 0 "[ . 1 . 2 . 3]" 1
220 1 82 THR HA 1 88 TYR H 0.000 . 5.000 4.755 4.336 5.027 0.027 29 0 "[ . 1 . 2 . 3]" 1
221 1 82 THR HB 1 88 TYR H 0.000 . 5.000 3.236 2.843 3.515 . 0 0 "[ . 1 . 2 . 3]" 1
222 1 3 VAL HA 1 92 THR H 0.000 . 5.000 4.061 3.431 4.541 . 0 0 "[ . 1 . 2 . 3]" 1
223 1 1 VAL QG 1 94 CYS H 0.000 . 5.000 4.098 2.130 4.819 . 0 0 "[ . 1 . 2 . 3]" 1
224 1 5 ASP H 1 8 PHE H 0.000 . 5.000 4.344 3.688 4.741 . 0 0 "[ . 1 . 2 . 3]" 1
225 1 5 ASP H 1 9 SER HA 0.000 . 5.000 4.185 3.507 4.856 . 0 0 "[ . 1 . 2 . 3]" 1
226 1 6 GLY HA2 1 8 PHE H 0.000 . 5.000 3.337 3.232 3.569 . 0 0 "[ . 1 . 2 . 3]" 1
227 1 6 GLY HA3 1 8 PHE H 0.000 . 5.000 4.267 4.167 4.542 . 0 0 "[ . 1 . 2 . 3]" 1
228 1 11 SER QB 1 13 GLU H 0.000 . 5.000 2.871 2.486 3.888 . 0 0 "[ . 1 . 2 . 3]" 1
229 1 13 GLU H 1 15 VAL QG 0.000 . 5.000 4.015 3.240 4.822 . 0 0 "[ . 1 . 2 . 3]" 1
230 1 11 SER QB 1 14 SER H 0.000 . 5.000 3.700 2.945 4.414 . 0 0 "[ . 1 . 2 . 3]" 1
231 1 12 LEU HA 1 15 VAL H 0.000 . 5.000 3.827 3.516 4.005 . 0 0 "[ . 1 . 2 . 3]" 1
232 1 13 GLU QB 1 15 VAL H 0.000 . 5.000 4.410 4.234 4.661 . 0 0 "[ . 1 . 2 . 3]" 1
233 1 15 VAL H 1 18 LEU HB2 0.000 . 5.000 4.174 4.035 5.087 0.087 27 0 "[ . 1 . 2 . 3]" 1
234 1 12 LEU HA 1 16 LYS H 0.000 . 5.000 3.854 3.551 4.117 . 0 0 "[ . 1 . 2 . 3]" 1
235 1 13 GLU HA 1 16 LYS H 0.000 . 5.000 3.662 3.488 4.023 . 0 0 "[ . 1 . 2 . 3]" 1
236 1 16 LYS H 1 18 LEU H 0.000 . 5.000 3.791 3.633 4.443 . 0 0 "[ . 1 . 2 . 3]" 1
237 1 15 VAL QG 1 17 LYS H 0.000 . 5.000 4.322 3.939 4.716 . 0 0 "[ . 1 . 2 . 3]" 1
238 1 15 VAL QG 1 18 LEU H 0.000 . 5.000 4.129 3.846 4.434 . 0 0 "[ . 1 . 2 . 3]" 1
239 1 16 LYS HA 1 19 LYS H 0.000 . 5.000 4.897 4.258 5.058 0.058 18 0 "[ . 1 . 2 . 3]" 1
240 1 39 PRO HA 1 41 GLU H 0.000 . 5.000 3.643 3.146 5.013 0.013 6 0 "[ . 1 . 2 . 3]" 1
241 1 46 ILE H 1 48 CYS H 0.000 . 5.000 4.466 2.860 5.113 0.113 28 0 "[ . 1 . 2 . 3]" 1
242 1 44 VAL QG 1 48 CYS H 0.000 . 5.000 3.735 1.772 4.814 . 0 0 "[ . 1 . 2 . 3]" 1
243 1 44 VAL QG 1 49 SER H 0.000 . 5.000 3.752 2.618 4.879 . 0 0 "[ . 1 . 2 . 3]" 1
244 1 48 CYS HA 1 50 ASN H 0.000 . 5.000 4.439 3.730 5.040 0.040 29 0 "[ . 1 . 2 . 3]" 1
245 1 50 ASN H 1 53 PHE HB3 0.000 . 5.000 3.549 3.221 3.861 . 0 0 "[ . 1 . 2 . 3]" 1
246 1 50 ASN H 1 53 PHE QD 0.000 . 5.000 4.793 4.634 4.988 . 0 0 "[ . 1 . 2 . 3]" 1
247 1 50 ASN H 1 53 PHE H 0.000 . 5.000 4.971 4.759 5.064 0.064 20 0 "[ . 1 . 2 . 3]" 1
248 1 51 PRO HA 1 53 PHE H 0.000 . 5.000 4.130 3.843 4.407 . 0 0 "[ . 1 . 2 . 3]" 1
249 1 53 PHE H 1 55 GLU QB 0.000 . 5.000 4.925 4.878 4.956 . 0 0 "[ . 1 . 2 . 3]" 1
250 1 54 PRO HA 1 56 GLU H 0.000 . 5.000 3.386 3.313 3.488 . 0 0 "[ . 1 . 2 . 3]" 1
251 1 54 PRO HB2 1 56 GLU H 0.000 . 5.000 3.829 3.631 4.106 . 0 0 "[ . 1 . 2 . 3]" 1
252 1 53 PHE QE 1 57 LEU H 0.000 . 5.000 3.712 3.493 3.997 . 0 0 "[ . 1 . 2 . 3]" 1
253 1 54 PRO HA 1 57 LEU H 0.000 . 5.000 4.428 4.252 4.573 . 0 0 "[ . 1 . 2 . 3]" 1
254 1 54 PRO HB2 1 57 LEU H 0.000 . 5.000 3.061 2.848 3.192 . 0 0 "[ . 1 . 2 . 3]" 1
255 1 53 PHE QE 1 58 LYS H 0.000 . 5.000 3.985 3.725 4.238 . 0 0 "[ . 1 . 2 . 3]" 1
256 1 56 GLU HA 1 58 LYS H 0.000 . 5.000 3.509 3.405 3.635 . 0 0 "[ . 1 . 2 . 3]" 1
257 1 56 GLU H 1 58 LYS H 0.000 . 5.000 4.174 4.037 4.288 . 0 0 "[ . 1 . 2 . 3]" 1
258 1 58 LYS HA 1 60 LEU H 0.000 . 5.000 4.496 4.367 4.668 . 0 0 "[ . 1 . 2 . 3]" 1
259 1 58 LYS HA 1 61 CYS H 0.000 . 5.000 3.539 3.387 3.720 . 0 0 "[ . 1 . 2 . 3]" 1
260 1 59 PRO HA 1 61 CYS H 0.000 . 5.000 4.373 4.238 4.588 . 0 0 "[ . 1 . 2 . 3]" 1
261 1 60 LEU HA 1 63 GLU H 0.000 . 5.000 3.636 3.281 3.900 . 0 0 "[ . 1 . 2 . 3]" 1
262 1 61 CYS H 1 63 GLU H 0.000 . 5.000 4.112 3.840 4.544 . 0 0 "[ . 1 . 2 . 3]" 1
263 1 63 GLU H 1 66 ALA MB 0.000 . 3.500 3.033 2.478 3.502 0.002 20 0 "[ . 1 . 2 . 3]" 1
264 1 65 ASN QD 1 69 ILE MD 0.000 . 5.000 3.847 3.313 5.007 0.007 19 0 "[ . 1 . 2 . 3]" 1
265 1 65 ASN QD 1 69 ILE HB 0.000 . 5.000 6.704 6.360 6.969 1.969 17 30 [****************+**-**********] 1
266 1 63 GLU QB 1 65 ASN H 0.000 . 5.000 2.658 2.449 3.261 . 0 0 "[ . 1 . 2 . 3]" 1
267 1 63 GLU QG 1 65 ASN H 0.000 . 3.500 2.822 1.713 3.506 0.006 17 0 "[ . 1 . 2 . 3]" 1
268 1 65 ASN H 1 69 ILE MD 0.000 . 5.000 4.002 3.533 4.665 . 0 0 "[ . 1 . 2 . 3]" 1
269 1 63 GLU QB 1 66 ALA H 0.000 . 5.000 3.408 2.365 4.011 . 0 0 "[ . 1 . 2 . 3]" 1
270 1 63 GLU QG 1 66 ALA H 0.000 . 5.000 2.834 1.809 4.702 . 0 0 "[ . 1 . 2 . 3]" 1
271 1 63 GLU H 1 66 ALA H 0.000 . 5.000 4.060 3.919 4.217 . 0 0 "[ . 1 . 2 . 3]" 1
272 1 64 PRO HA 1 66 ALA H 0.000 . 5.000 3.830 3.634 4.020 . 0 0 "[ . 1 . 2 . 3]" 1
273 1 66 ALA H 1 68 GLU H 0.000 . 5.000 4.416 4.226 4.536 . 0 0 "[ . 1 . 2 . 3]" 1
274 1 66 ALA H 1 69 ILE HB 0.000 . 5.000 4.601 4.438 4.712 . 0 0 "[ . 1 . 2 . 3]" 1
275 1 65 ASN HA 1 67 GLN H 0.000 . 5.000 3.819 3.569 4.108 . 0 0 "[ . 1 . 2 . 3]" 1
276 1 67 GLN H 1 69 ILE HB 0.000 . 5.000 4.962 4.842 5.042 0.042 20 0 "[ . 1 . 2 . 3]" 1
277 1 65 ASN HA 1 68 GLU H 0.000 . 5.000 3.197 2.988 3.316 . 0 0 "[ . 1 . 2 . 3]" 1
278 1 66 ALA HA 1 68 GLU H 0.000 . 5.000 4.402 4.241 4.522 . 0 0 "[ . 1 . 2 . 3]" 1
279 1 66 ALA HA 1 69 ILE H 0.000 . 5.000 3.361 3.185 3.618 . 0 0 "[ . 1 . 2 . 3]" 1
280 1 67 GLN HA 1 70 LEU H 0.000 . 5.000 4.030 3.864 4.228 . 0 0 "[ . 1 . 2 . 3]" 1
281 1 68 GLU QB 1 70 LEU H 0.000 . 5.000 4.828 4.588 5.001 0.001 26 0 "[ . 1 . 2 . 3]" 1
282 1 68 GLU HA 1 71 GLN H 0.000 . 5.000 4.004 3.767 4.390 . 0 0 "[ . 1 . 2 . 3]" 1
283 1 69 ILE HA 1 72 ARG HE 0.000 . 5.000 3.959 1.815 4.997 . 0 0 "[ . 1 . 2 . 3]" 1
284 1 69 ILE HA 1 72 ARG H 0.000 . 5.000 3.690 3.594 3.824 . 0 0 "[ . 1 . 2 . 3]" 1
285 1 72 ARG H 1 74 GLU QG 0.000 . 5.000 5.003 4.759 5.039 0.039 11 0 "[ . 1 . 2 . 3]" 1
286 1 70 LEU HA 1 73 LEU H 0.000 . 5.000 3.758 3.250 4.078 . 0 0 "[ . 1 . 2 . 3]" 1
287 1 70 LEU MD1 1 74 GLU H 0.000 . 5.000 3.794 3.278 4.188 . 0 0 "[ . 1 . 2 . 3]" 1
288 1 70 LEU MD2 1 74 GLU H 0.000 . 5.000 3.116 2.693 5.049 0.049 29 0 "[ . 1 . 2 . 3]" 1
289 1 71 GLN HA 1 74 GLU H 0.000 . 5.000 3.819 3.596 4.144 . 0 0 "[ . 1 . 2 . 3]" 1
290 1 72 ARG HA 1 75 GLU H 0.000 . 5.000 3.549 3.356 3.714 . 0 0 "[ . 1 . 2 . 3]" 1
291 1 73 LEU HA 1 77 ALA H 0.000 . 5.000 3.942 3.467 4.278 . 0 0 "[ . 1 . 2 . 3]" 1
292 1 75 GLU HA 1 77 ALA H 0.000 . 5.000 4.412 4.249 4.710 . 0 0 "[ . 1 . 2 . 3]" 1
293 1 79 ASP HA 1 81 GLY H 0.000 . 5.000 4.682 3.381 5.054 0.054 17 0 "[ . 1 . 2 . 3]" 1
294 1 80 PRO HA 1 83 CYS H 0.000 . 5.000 4.983 3.956 5.188 0.188 27 0 "[ . 1 . 2 . 3]" 1
295 1 82 THR HA 1 85 ILE H 0.000 . 5.000 3.264 3.102 3.381 . 0 0 "[ . 1 . 2 . 3]" 1
296 1 83 CYS HA 1 86 CYS H 0.000 . 5.000 3.620 3.320 3.920 . 0 0 "[ . 1 . 2 . 3]" 1
297 1 86 CYS H 1 91 CYS HB2 0.000 . 5.000 3.564 3.316 3.972 . 0 0 "[ . 1 . 2 . 3]" 1
298 1 85 ILE H 1 87 ALA H 0.000 . 5.000 3.412 3.175 3.640 . 0 0 "[ . 1 . 2 . 3]" 1
299 1 88 TYR QD 1 90 ALA H 0.000 . 5.000 3.213 1.852 4.570 . 0 0 "[ . 1 . 2 . 3]" 1
300 1 92 THR HA 1 94 CYS H 0.000 . 5.000 3.341 3.008 4.585 . 0 0 "[ . 1 . 2 . 3]" 1
301 1 1 VAL HA 1 2 THR H 0.000 . 2.700 2.374 2.213 2.699 . 0 0 "[ . 1 . 2 . 3]" 1
302 1 1 VAL QG 1 2 THR H 0.000 . 5.000 3.323 1.816 3.741 . 0 0 "[ . 1 . 2 . 3]" 1
303 1 2 THR HA 1 3 VAL H 0.000 . 3.500 2.325 2.248 2.462 . 0 0 "[ . 1 . 2 . 3]" 1
304 1 2 THR HB 1 3 VAL H 0.000 . 5.000 3.928 3.810 4.045 . 0 0 "[ . 1 . 2 . 3]" 1
305 1 2 THR HG1 1 3 VAL H 0.000 . 5.000 2.403 1.906 3.207 . 0 0 "[ . 1 . 2 . 3]" 1
306 1 3 VAL HA 1 4 GLN H 0.000 . 2.700 2.222 2.198 2.262 . 0 0 "[ . 1 . 2 . 3]" 1
307 1 3 VAL MG2 1 4 GLN H 0.000 . 5.000 3.938 3.158 4.235 . 0 0 "[ . 1 . 2 . 3]" 1
308 1 3 VAL MG1 1 4 GLN H 0.000 . 3.500 3.060 2.770 3.473 . 0 0 "[ . 1 . 2 . 3]" 1
309 1 4 GLN HA 1 5 ASP H 0.000 . 2.700 2.246 2.193 2.561 . 0 0 "[ . 1 . 2 . 3]" 1
310 1 4 GLN QB 1 5 ASP H 0.000 . 5.000 3.504 2.275 3.953 . 0 0 "[ . 1 . 2 . 3]" 1
311 1 5 ASP HA 1 6 GLY H 0.000 . 3.500 3.321 3.176 3.573 0.073 21 0 "[ . 1 . 2 . 3]" 1
312 1 5 ASP HB2 1 6 GLY H 0.000 . 5.000 3.476 1.889 4.409 . 0 0 "[ . 1 . 2 . 3]" 1
313 1 6 GLY HA2 1 7 ASN H 0.000 . 2.700 2.230 2.191 2.300 . 0 0 "[ . 1 . 2 . 3]" 1
314 1 6 GLY HA3 1 7 ASN H 0.000 . 3.500 3.148 2.995 3.334 . 0 0 "[ . 1 . 2 . 3]" 1
315 1 7 ASN H 1 8 PHE H 0.000 . 3.500 2.622 2.400 2.753 . 0 0 "[ . 1 . 2 . 3]" 1
316 1 7 ASN HA 1 8 PHE H 0.000 . 5.000 3.256 3.124 3.337 . 0 0 "[ . 1 . 2 . 3]" 1
317 1 7 ASN HB2 1 8 PHE H 0.000 . 5.000 3.749 3.445 4.435 . 0 0 "[ . 1 . 2 . 3]" 1
318 1 8 PHE HA 1 9 SER H 0.000 . 2.700 2.275 2.215 2.430 . 0 0 "[ . 1 . 2 . 3]" 1
319 1 8 PHE HB3 1 9 SER H 0.000 . 5.000 3.229 2.743 3.991 . 0 0 "[ . 1 . 2 . 3]" 1
320 1 8 PHE HB2 1 9 SER H 0.000 . 5.000 4.091 3.817 4.260 . 0 0 "[ . 1 . 2 . 3]" 1
321 1 9 SER HA 1 10 PHE H 0.000 . 2.700 2.224 2.206 2.247 . 0 0 "[ . 1 . 2 . 3]" 1
322 1 9 SER QB 1 10 PHE H 0.000 . 5.000 3.450 3.117 3.881 . 0 0 "[ . 1 . 2 . 3]" 1
323 1 10 PHE HA 1 11 SER H 0.000 . 3.500 2.221 2.202 2.244 . 0 0 "[ . 1 . 2 . 3]" 1
324 1 10 PHE HB3 1 11 SER H 0.000 . 5.000 3.494 3.249 3.669 . 0 0 "[ . 1 . 2 . 3]" 1
325 1 10 PHE QD 1 11 SER H 0.000 . 5.000 3.944 3.757 4.540 . 0 0 "[ . 1 . 2 . 3]" 1
326 1 11 SER HA 1 12 LEU H 0.000 . 3.500 2.473 2.360 2.540 . 0 0 "[ . 1 . 2 . 3]" 1
327 1 11 SER QB 1 12 LEU H 0.000 . 5.000 2.817 2.408 3.492 . 0 0 "[ . 1 . 2 . 3]" 1
328 1 12 LEU QB 1 13 GLU H 0.000 . 5.000 3.163 2.753 3.530 . 0 0 "[ . 1 . 2 . 3]" 1
329 1 13 GLU QB 1 14 SER H 0.000 . 3.500 1.903 1.828 2.035 . 0 0 "[ . 1 . 2 . 3]" 1
330 1 13 GLU H 1 14 SER H 0.000 . 3.500 3.044 2.936 3.127 . 0 0 "[ . 1 . 2 . 3]" 1
331 1 14 SER H 1 15 VAL QG 0.000 . 5.000 4.010 3.486 4.558 . 0 0 "[ . 1 . 2 . 3]" 1
332 1 14 SER H 1 15 VAL H 0.000 . 3.500 3.031 2.843 3.135 . 0 0 "[ . 1 . 2 . 3]" 1
333 1 14 SER HA 1 15 VAL H 0.000 . 5.000 3.589 3.564 3.603 . 0 0 "[ . 1 . 2 . 3]" 1
334 1 14 SER HB3 1 15 VAL H 0.000 . 5.000 3.622 2.891 3.858 . 0 0 "[ . 1 . 2 . 3]" 1
335 1 14 SER HB2 1 15 VAL H 0.000 . 5.000 2.388 2.163 4.129 . 0 0 "[ . 1 . 2 . 3]" 1
336 1 15 VAL H 1 16 LYS H 0.000 . 3.500 2.815 2.724 2.906 . 0 0 "[ . 1 . 2 . 3]" 1
337 1 15 VAL QG 1 16 LYS H 0.000 . 3.500 2.288 1.704 3.037 . 0 0 "[ . 1 . 2 . 3]" 1
338 1 15 VAL HA 1 16 LYS H 0.000 . 5.000 3.593 3.581 3.605 . 0 0 "[ . 1 . 2 . 3]" 1
339 1 15 VAL HB 1 16 LYS H 0.000 . 3.500 2.981 2.346 3.529 0.029 22 0 "[ . 1 . 2 . 3]" 1
340 1 16 LYS H 1 17 LYS H 0.000 . 3.500 2.879 2.808 2.947 . 0 0 "[ . 1 . 2 . 3]" 1
341 1 16 LYS HA 1 17 LYS H 0.000 . 5.000 3.585 3.572 3.593 . 0 0 "[ . 1 . 2 . 3]" 1
342 1 17 LYS H 1 18 LEU H 0.000 . 3.500 2.682 2.551 2.804 . 0 0 "[ . 1 . 2 . 3]" 1
343 1 17 LYS HA 1 18 LEU H 0.000 . 5.000 3.257 3.159 3.579 . 0 0 "[ . 1 . 2 . 3]" 1
344 1 17 LYS QB 1 18 LEU H 0.000 . 5.000 3.390 2.107 3.613 . 0 0 "[ . 1 . 2 . 3]" 1
345 1 18 LEU H 1 19 LYS H 0.000 . 5.000 2.769 2.522 3.798 . 0 0 "[ . 1 . 2 . 3]" 1
346 1 18 LEU HA 1 19 LYS H 0.000 . 5.000 3.558 3.404 3.597 . 0 0 "[ . 1 . 2 . 3]" 1
347 1 18 LEU HB3 1 19 LYS H 0.000 . 5.000 2.598 1.869 3.289 . 0 0 "[ . 1 . 2 . 3]" 1
348 1 19 LYS HA 1 20 ASP H 0.000 . 5.000 3.521 2.285 3.589 . 0 0 "[ . 1 . 2 . 3]" 1
349 1 19 LYS HB3 1 20 ASP H 0.000 . 5.000 2.698 1.992 3.736 . 0 0 "[ . 1 . 2 . 3]" 1
350 1 19 LYS H 1 20 ASP H 0.000 . 5.000 2.828 2.610 4.593 . 0 0 "[ . 1 . 2 . 3]" 1
351 1 20 ASP H 1 21 LEU H 0.000 . 5.000 4.033 2.075 4.478 . 0 0 "[ . 1 . 2 . 3]" 1
352 1 20 ASP HA 1 21 LEU H 0.000 . 5.000 2.373 2.209 3.556 . 0 0 "[ . 1 . 2 . 3]" 1
353 1 20 ASP HB2 1 21 LEU H 0.000 . 5.000 4.273 2.602 4.678 . 0 0 "[ . 1 . 2 . 3]" 1
354 1 21 LEU H 1 22 GLN H 0.000 . 5.000 4.076 2.605 4.627 . 0 0 "[ . 1 . 2 . 3]" 1
355 1 21 LEU HG 1 22 GLN H 0.000 . 5.000 3.957 1.761 5.035 0.035 27 0 "[ . 1 . 2 . 3]" 1
356 1 22 GLN HA 1 23 GLU H 0.000 . 2.700 2.488 2.210 2.729 0.029 22 0 "[ . 1 . 2 . 3]" 1
357 1 24 PRO HA 1 25 GLN H 0.000 . 2.700 2.381 2.217 2.674 . 0 0 "[ . 1 . 2 . 3]" 1
358 1 25 GLN H 1 26 GLU H 0.000 . 5.000 3.467 2.084 4.699 . 0 0 "[ . 1 . 2 . 3]" 1
359 1 25 GLN HA 1 26 GLU H 0.000 . 3.500 2.999 2.238 3.564 0.064 26 0 "[ . 1 . 2 . 3]" 1
360 1 27 PRO HA 1 28 ARG H 0.000 . 3.500 3.015 2.239 3.568 0.068 26 0 "[ . 1 . 2 . 3]" 1
361 1 27 PRO HB3 1 28 ARG H 0.000 . 5.000 3.855 2.853 4.409 . 0 0 "[ . 1 . 2 . 3]" 1
362 1 27 PRO HB2 1 28 ARG H 0.000 . 5.000 3.111 1.826 3.668 . 0 0 "[ . 1 . 2 . 3]" 1
363 1 28 ARG H 1 29 VAL H 0.000 . 5.000 4.378 2.925 4.698 . 0 0 "[ . 1 . 2 . 3]" 1
364 1 28 ARG HA 1 29 VAL H 0.000 . 2.700 2.352 2.212 2.712 0.012 4 0 "[ . 1 . 2 . 3]" 1
365 1 28 ARG QB 1 29 VAL H 0.000 . 5.000 3.109 2.049 4.055 . 0 0 "[ . 1 . 2 . 3]" 1
366 1 29 VAL H 1 30 GLY H 0.000 . 5.000 4.401 3.633 4.647 . 0 0 "[ . 1 . 2 . 3]" 1
367 1 29 VAL HA 1 30 GLY H 0.000 . 2.700 2.262 2.210 2.463 . 0 0 "[ . 1 . 2 . 3]" 1
368 1 29 VAL HB 1 30 GLY H 0.000 . 5.000 4.105 2.805 4.613 . 0 0 "[ . 1 . 2 . 3]" 1
369 1 29 VAL MG1 1 30 GLY H 0.000 . 5.000 3.086 1.854 4.182 . 0 0 "[ . 1 . 2 . 3]" 1
370 1 29 VAL MG2 1 30 GLY H 0.000 . 5.000 3.560 2.062 4.314 . 0 0 "[ . 1 . 2 . 3]" 1
371 1 30 GLY H 1 31 LYS H 0.000 . 5.000 3.623 1.759 4.651 . 0 0 "[ . 1 . 2 . 3]" 1
372 1 30 GLY QA 1 31 LYS H 0.000 . 3.500 2.478 2.162 2.936 . 0 0 "[ . 1 . 2 . 3]" 1
373 1 32 LEU HA 1 33 ARG H 0.000 . 3.500 2.344 2.204 3.556 0.056 30 0 "[ . 1 . 2 . 3]" 1
374 1 33 ARG HA 1 34 ASN H 0.000 . 2.700 2.407 2.211 2.716 0.016 4 0 "[ . 1 . 2 . 3]" 1
375 1 33 ARG QB 1 34 ASN H 0.000 . 5.000 3.542 2.205 4.067 . 0 0 "[ . 1 . 2 . 3]" 1
376 1 33 ARG QG 1 34 ASN H 0.000 . 5.000 4.221 2.717 4.774 . 0 0 "[ . 1 . 2 . 3]" 1
377 1 34 ASN HA 1 35 PHE H 0.000 . 3.500 2.796 2.215 3.568 0.068 3 0 "[ . 1 . 2 . 3]" 1
378 1 34 ASN QB 1 35 PHE H 0.000 . 5.000 3.289 1.770 4.078 . 0 0 "[ . 1 . 2 . 3]" 1
379 1 35 PHE HA 1 36 ALA H 0.000 . 3.500 2.751 2.208 3.562 0.062 6 0 "[ . 1 . 2 . 3]" 1
380 1 35 PHE HB3 1 36 ALA H 0.000 . 5.000 3.937 1.845 4.480 . 0 0 "[ . 1 . 2 . 3]" 1
381 1 35 PHE HB2 1 36 ALA H 0.000 . 5.000 4.134 3.415 4.689 . 0 0 "[ . 1 . 2 . 3]" 1
382 1 36 ALA H 1 37 PRO HD3 0.000 . 5.000 4.413 2.667 4.820 . 0 0 "[ . 1 . 2 . 3]" 1
383 1 37 PRO HA 1 38 ILE H 0.000 . 3.500 3.030 2.239 3.542 0.042 5 0 "[ . 1 . 2 . 3]" 1
384 1 37 PRO HB3 1 38 ILE H 0.000 . 5.000 3.738 2.797 4.709 . 0 0 "[ . 1 . 2 . 3]" 1
385 1 37 PRO HD2 1 38 ILE H 0.000 . 5.000 4.164 2.689 5.286 0.286 16 0 "[ . 1 . 2 . 3]" 1
386 1 39 PRO HA 1 40 GLY H 0.000 . 2.700 2.368 2.249 2.609 . 0 0 "[ . 1 . 2 . 3]" 1
387 1 39 PRO HB2 1 40 GLY H 0.000 . 5.000 3.194 2.562 3.575 . 0 0 "[ . 1 . 2 . 3]" 1
388 1 39 PRO HB3 1 40 GLY H 0.000 . 5.000 3.409 3.029 3.690 . 0 0 "[ . 1 . 2 . 3]" 1
389 1 40 GLY HA3 1 41 GLU H 0.000 . 3.500 3.182 2.817 3.555 0.055 6 0 "[ . 1 . 2 . 3]" 1
390 1 40 GLY HA2 1 41 GLU H 0.000 . 3.500 3.308 2.398 3.553 0.053 30 0 "[ . 1 . 2 . 3]" 1
391 1 40 GLY H 1 41 GLU H 0.000 . 3.500 2.077 1.659 2.863 . 0 0 "[ . 1 . 2 . 3]" 1
392 1 42 PRO HA 1 43 VAL H 0.000 . 2.700 2.289 2.224 2.730 0.030 20 0 "[ . 1 . 2 . 3]" 1
393 1 42 PRO HB3 1 43 VAL H 0.000 . 5.000 3.786 2.868 4.540 . 0 0 "[ . 1 . 2 . 3]" 1
394 1 43 VAL HA 1 44 VAL H 0.000 . 2.700 2.444 2.209 2.770 0.070 12 0 "[ . 1 . 2 . 3]" 1
395 1 43 VAL H 1 44 VAL H 0.000 . 5.000 3.822 2.794 4.521 . 0 0 "[ . 1 . 2 . 3]" 1
396 1 48 CYS H 1 49 SER H 0.000 . 5.000 4.022 2.729 4.521 . 0 0 "[ . 1 . 2 . 3]" 1
397 1 48 CYS HA 1 49 SER H 0.000 . 5.000 2.303 2.203 3.594 . 0 0 "[ . 1 . 2 . 3]" 1
398 1 48 CYS HB3 1 49 SER H 0.000 . 5.000 3.533 2.159 4.093 . 0 0 "[ . 1 . 2 . 3]" 1
399 1 48 CYS HB2 1 49 SER H 0.000 . 5.000 4.359 3.581 4.615 . 0 0 "[ . 1 . 2 . 3]" 1
400 1 49 SER H 1 50 ASN QB 0.000 . 5.000 4.568 4.085 5.002 0.002 15 0 "[ . 1 . 2 . 3]" 1
401 1 49 SER H 1 50 ASN H 0.000 . 3.500 2.893 2.432 3.379 . 0 0 "[ . 1 . 2 . 3]" 1
402 1 49 SER HA 1 50 ASN H 0.000 . 3.500 3.566 3.496 3.586 0.086 23 0 "[ . 1 . 2 . 3]" 1
403 1 49 SER QB 1 50 ASN H 0.000 . 5.000 2.402 1.775 3.516 . 0 0 "[ . 1 . 2 . 3]" 1
404 1 50 ASN H 1 51 PRO HD2 0.000 . 5.000 4.824 4.729 4.918 . 0 0 "[ . 1 . 2 . 3]" 1
405 1 51 PRO HA 1 52 ASN H 0.000 . 5.000 3.412 3.330 3.476 . 0 0 "[ . 1 . 2 . 3]" 1
406 1 51 PRO HD3 1 52 ASN H 0.000 . 5.000 3.968 3.876 4.041 . 0 0 "[ . 1 . 2 . 3]" 1
407 1 51 PRO HD2 1 52 ASN H 0.000 . 5.000 2.884 2.715 3.049 . 0 0 "[ . 1 . 2 . 3]" 1
408 1 51 PRO QG 1 52 ASN H 0.000 . 5.000 3.722 3.531 3.987 . 0 0 "[ . 1 . 2 . 3]" 1
409 1 52 ASN H 1 53 PHE HB3 0.000 . 5.000 3.830 3.710 3.987 . 0 0 "[ . 1 . 2 . 3]" 1
410 1 52 ASN H 1 53 PHE H 0.000 . 3.500 2.515 2.260 2.676 . 0 0 "[ . 1 . 2 . 3]" 1
411 1 52 ASN HA 1 53 PHE H 0.000 . 5.000 2.981 2.846 3.260 . 0 0 "[ . 1 . 2 . 3]" 1
412 1 52 ASN HB2 1 53 PHE H 0.000 . 5.000 4.130 3.606 4.579 . 0 0 "[ . 1 . 2 . 3]" 1
413 1 54 PRO HA 1 55 GLU H 0.000 . 2.700 2.471 2.442 2.508 . 0 0 "[ . 1 . 2 . 3]" 1
414 1 54 PRO HB2 1 55 GLU H 0.000 . 5.000 4.321 4.315 4.330 . 0 0 "[ . 1 . 2 . 3]" 1
415 1 55 GLU H 1 56 GLU H 0.000 . 5.000 2.970 2.912 3.010 . 0 0 "[ . 1 . 2 . 3]" 1
416 1 55 GLU HA 1 56 GLU H 0.000 . 5.000 3.537 3.517 3.564 . 0 0 "[ . 1 . 2 . 3]" 1
417 1 55 GLU QB 1 56 GLU H 0.000 . 5.000 2.821 2.574 3.558 . 0 0 "[ . 1 . 2 . 3]" 1
418 1 56 GLU H 1 57 LEU H 0.000 . 5.000 2.677 2.639 2.711 . 0 0 "[ . 1 . 2 . 3]" 1
419 1 56 GLU HA 1 57 LEU H 0.000 . 5.000 3.445 3.422 3.490 . 0 0 "[ . 1 . 2 . 3]" 1
420 1 56 GLU HB3 1 57 LEU H 0.000 . 5.000 3.803 2.839 4.018 . 0 0 "[ . 1 . 2 . 3]" 1
421 1 56 GLU HB2 1 57 LEU H 0.000 . 5.000 3.161 2.813 4.011 . 0 0 "[ . 1 . 2 . 3]" 1
422 1 57 LEU H 1 58 LYS H 0.000 . 3.500 2.521 2.381 2.680 . 0 0 "[ . 1 . 2 . 3]" 1
423 1 57 LEU QB 1 58 LYS H 0.000 . 5.000 3.465 3.317 3.562 . 0 0 "[ . 1 . 2 . 3]" 1
424 1 57 LEU HG 1 58 LYS H 0.000 . 5.000 4.714 4.346 5.150 0.150 13 0 "[ . 1 . 2 . 3]" 1
425 1 58 LYS H 1 59 PRO HD3 0.000 . 3.500 3.082 3.011 3.148 . 0 0 "[ . 1 . 2 . 3]" 1
426 1 58 LYS H 1 59 PRO HD2 0.000 . 5.000 2.190 2.092 2.241 . 0 0 "[ . 1 . 2 . 3]" 1
427 1 59 PRO HA 1 60 LEU H 0.000 . 5.000 3.598 3.588 3.612 . 0 0 "[ . 1 . 2 . 3]" 1
428 1 59 PRO HD2 1 60 LEU H 0.000 . 5.000 3.003 2.956 3.054 . 0 0 "[ . 1 . 2 . 3]" 1
429 1 60 LEU HB3 1 61 CYS H 0.000 . 5.000 3.165 2.192 3.807 . 0 0 "[ . 1 . 2 . 3]" 1
430 1 60 LEU QD 1 61 CYS H 0.000 . 5.000 3.799 3.000 4.101 . 0 0 "[ . 1 . 2 . 3]" 1
431 1 60 LEU HG 1 61 CYS H 0.000 . 5.000 4.543 3.709 5.040 0.040 29 0 "[ . 1 . 2 . 3]" 1
432 1 61 CYS H 1 62 LYS QB 0.000 . 5.000 4.532 4.284 4.745 . 0 0 "[ . 1 . 2 . 3]" 1
433 1 61 CYS H 1 62 LYS H 0.000 . 3.500 2.625 2.565 2.718 . 0 0 "[ . 1 . 2 . 3]" 1
434 1 61 CYS HA 1 62 LYS H 0.000 . 5.000 3.520 3.498 3.536 . 0 0 "[ . 1 . 2 . 3]" 1
435 1 61 CYS HB3 1 62 LYS H 0.000 . 5.000 3.358 2.761 4.003 . 0 0 "[ . 1 . 2 . 3]" 1
436 1 61 CYS HB2 1 62 LYS H 0.000 . 5.000 3.372 2.757 4.131 . 0 0 "[ . 1 . 2 . 3]" 1
437 1 62 LYS H 1 63 GLU QG 0.000 . 5.000 3.980 3.156 4.868 . 0 0 "[ . 1 . 2 . 3]" 1
438 1 62 LYS H 1 63 GLU H 0.000 . 3.500 2.566 2.366 2.802 . 0 0 "[ . 1 . 2 . 3]" 1
439 1 62 LYS QB 1 63 GLU H 0.000 . 5.000 3.437 3.131 3.811 . 0 0 "[ . 1 . 2 . 3]" 1
440 1 64 PRO HA 1 65 ASN H 0.000 . 5.000 3.480 3.402 3.549 . 0 0 "[ . 1 . 2 . 3]" 1
441 1 64 PRO HD3 1 65 ASN H 0.000 . 5.000 3.955 3.881 4.018 . 0 0 "[ . 1 . 2 . 3]" 1
442 1 64 PRO HD2 1 65 ASN H 0.000 . 5.000 2.780 2.613 2.931 . 0 0 "[ . 1 . 2 . 3]" 1
443 1 64 PRO QG 1 65 ASN H 0.000 . 5.000 3.520 3.237 3.794 . 0 0 "[ . 1 . 2 . 3]" 1
444 1 65 ASN H 1 66 ALA MB 0.000 . 5.000 3.999 3.906 4.112 . 0 0 "[ . 1 . 2 . 3]" 1
445 1 65 ASN H 1 66 ALA H 0.000 . 3.500 2.488 2.433 2.546 . 0 0 "[ . 1 . 2 . 3]" 1
446 1 65 ASN HA 1 66 ALA H 0.000 . 3.500 3.430 3.319 3.503 0.003 21 0 "[ . 1 . 2 . 3]" 1
447 1 66 ALA H 1 67 GLN H 0.000 . 5.000 2.894 2.810 2.995 . 0 0 "[ . 1 . 2 . 3]" 1
448 1 66 ALA MB 1 67 GLN H 0.000 . 3.500 2.558 2.355 2.722 . 0 0 "[ . 1 . 2 . 3]" 1
449 1 67 GLN H 1 68 GLU H 0.000 . 3.500 2.773 2.639 2.863 . 0 0 "[ . 1 . 2 . 3]" 1
450 1 67 GLN HA 1 68 GLU H 0.000 . 5.000 3.574 3.545 3.588 . 0 0 "[ . 1 . 2 . 3]" 1
451 1 68 GLU H 1 69 ILE HB 0.000 . 5.000 4.525 4.442 4.597 . 0 0 "[ . 1 . 2 . 3]" 1
452 1 68 GLU H 1 69 ILE MD 0.000 . 5.000 4.761 4.513 4.986 . 0 0 "[ . 1 . 2 . 3]" 1
453 1 68 GLU HA 1 69 ILE H 0.000 . 5.000 3.555 3.533 3.573 . 0 0 "[ . 1 . 2 . 3]" 1
454 1 68 GLU QB 1 69 ILE H 0.000 . 5.000 2.545 2.388 2.678 . 0 0 "[ . 1 . 2 . 3]" 1
455 1 68 GLU QG 1 69 ILE H 0.000 . 5.000 3.913 3.592 4.116 . 0 0 "[ . 1 . 2 . 3]" 1
456 1 68 GLU H 1 69 ILE H 0.000 . 3.500 2.450 2.409 2.482 . 0 0 "[ . 1 . 2 . 3]" 1
457 1 69 ILE H 1 70 LEU H 0.000 . 3.500 2.701 2.590 2.836 . 0 0 "[ . 1 . 2 . 3]" 1
458 1 69 ILE HA 1 70 LEU H 0.000 . 5.000 3.576 3.551 3.590 . 0 0 "[ . 1 . 2 . 3]" 1
459 1 70 LEU HA 1 71 GLN H 0.000 . 5.000 3.596 3.588 3.605 . 0 0 "[ . 1 . 2 . 3]" 1
460 1 70 LEU QB 1 71 GLN H 0.000 . 3.500 2.196 2.015 2.357 . 0 0 "[ . 1 . 2 . 3]" 1
461 1 70 LEU MD1 1 71 GLN H 0.000 . 5.000 2.216 1.845 4.242 . 0 0 "[ . 1 . 2 . 3]" 1
462 1 70 LEU MD2 1 71 GLN H 0.000 . 5.000 3.622 2.916 3.865 . 0 0 "[ . 1 . 2 . 3]" 1
463 1 70 LEU H 1 71 GLN H 0.000 . 3.500 3.097 2.922 3.327 . 0 0 "[ . 1 . 2 . 3]" 1
464 1 71 GLN H 1 72 ARG H 0.000 . 3.500 3.012 2.791 3.085 . 0 0 "[ . 1 . 2 . 3]" 1
465 1 71 GLN QB 1 72 ARG H 0.000 . 3.500 2.223 2.133 2.972 . 0 0 "[ . 1 . 2 . 3]" 1
466 1 72 ARG H 1 73 LEU H 0.000 . 3.500 2.956 2.528 3.070 . 0 0 "[ . 1 . 2 . 3]" 1
467 1 72 ARG QB 1 73 LEU H 0.000 . 5.000 2.188 2.068 2.293 . 0 0 "[ . 1 . 2 . 3]" 1
468 1 73 LEU H 1 74 GLU H 0.000 . 5.000 2.988 2.870 3.113 . 0 0 "[ . 1 . 2 . 3]" 1
469 1 73 LEU HA 1 74 GLU H 0.000 . 5.000 3.588 3.579 3.596 . 0 0 "[ . 1 . 2 . 3]" 1
470 1 73 LEU HB3 1 74 GLU H 0.000 . 5.000 3.203 2.044 3.461 . 0 0 "[ . 1 . 2 . 3]" 1
471 1 73 LEU HB2 1 74 GLU H 0.000 . 5.000 2.465 2.174 3.619 . 0 0 "[ . 1 . 2 . 3]" 1
472 1 74 GLU HA 1 75 GLU H 0.000 . 5.000 3.593 3.535 3.615 . 0 0 "[ . 1 . 2 . 3]" 1
473 1 74 GLU H 1 75 GLU H 0.000 . 3.500 2.903 2.728 3.039 . 0 0 "[ . 1 . 2 . 3]" 1
474 1 75 GLU H 1 76 ILE HB 0.000 . 5.000 4.932 4.727 5.021 0.021 5 0 "[ . 1 . 2 . 3]" 1
475 1 75 GLU H 1 76 ILE H 0.000 . 3.500 2.906 2.670 3.020 . 0 0 "[ . 1 . 2 . 3]" 1
476 1 75 GLU HA 1 76 ILE H 0.000 . 5.000 3.595 3.586 3.600 . 0 0 "[ . 1 . 2 . 3]" 1
477 1 75 GLU QB 1 76 ILE H 0.000 . 5.000 2.192 2.128 2.278 . 0 0 "[ . 1 . 2 . 3]" 1
478 1 76 ILE H 1 77 ALA H 0.000 . 3.500 2.685 2.560 2.769 . 0 0 "[ . 1 . 2 . 3]" 1
479 1 76 ILE HA 1 77 ALA H 0.000 . 5.000 3.543 3.522 3.566 . 0 0 "[ . 1 . 2 . 3]" 1
480 1 76 ILE HB 1 77 ALA H 0.000 . 3.500 2.589 2.437 2.737 . 0 0 "[ . 1 . 2 . 3]" 1
481 1 76 ILE MD 1 77 ALA H 0.000 . 5.000 4.454 4.337 4.759 . 0 0 "[ . 1 . 2 . 3]" 1
482 1 76 ILE MG 1 77 ALA H 0.000 . 5.000 3.540 3.361 3.633 . 0 0 "[ . 1 . 2 . 3]" 1
483 1 77 ALA H 1 78 GLU QB 0.000 . 5.000 4.394 4.229 4.775 . 0 0 "[ . 1 . 2 . 3]" 1
484 1 77 ALA H 1 78 GLU H 0.000 . 3.500 2.691 2.575 2.790 . 0 0 "[ . 1 . 2 . 3]" 1
485 1 77 ALA HA 1 78 GLU H 0.000 . 5.000 3.534 3.500 3.560 . 0 0 "[ . 1 . 2 . 3]" 1
486 1 77 ALA MB 1 78 GLU H 0.000 . 3.500 2.647 2.490 2.820 . 0 0 "[ . 1 . 2 . 3]" 1
487 1 78 GLU H 1 79 ASP H 0.000 . 3.500 2.724 2.413 2.855 . 0 0 "[ . 1 . 2 . 3]" 1
488 1 78 GLU HA 1 79 ASP H 0.000 . 5.000 3.532 3.154 3.584 . 0 0 "[ . 1 . 2 . 3]" 1
489 1 78 GLU QB 1 79 ASP H 0.000 . 3.500 2.606 2.395 3.557 0.057 23 0 "[ . 1 . 2 . 3]" 1
490 1 79 ASP H 1 80 PRO HD3 0.000 . 5.000 4.380 1.836 4.829 . 0 0 "[ . 1 . 2 . 3]" 1
491 1 79 ASP H 1 80 PRO HD2 0.000 . 5.000 4.682 2.946 4.846 . 0 0 "[ . 1 . 2 . 3]" 1
492 1 80 PRO HA 1 81 GLY H 0.000 . 5.000 3.415 2.389 3.607 . 0 0 "[ . 1 . 2 . 3]" 1
493 1 80 PRO HB3 1 81 GLY H 0.000 . 5.000 3.883 3.499 4.696 . 0 0 "[ . 1 . 2 . 3]" 1
494 1 80 PRO HB2 1 81 GLY H 0.000 . 5.000 2.655 1.935 4.312 . 0 0 "[ . 1 . 2 . 3]" 1
495 1 80 PRO HD2 1 81 GLY H 0.000 . 5.000 3.324 2.693 5.011 0.011 17 0 "[ . 1 . 2 . 3]" 1
496 1 81 GLY H 1 82 THR H 0.000 . 5.000 4.352 2.622 4.635 . 0 0 "[ . 1 . 2 . 3]" 1
497 1 81 GLY HA2 1 82 THR H 0.000 . 5.000 2.325 2.221 3.569 . 0 0 "[ . 1 . 2 . 3]" 1
498 1 82 THR HA 1 83 CYS H 0.000 . 5.000 3.484 3.415 3.590 . 0 0 "[ . 1 . 2 . 3]" 1
499 1 82 THR H 1 83 CYS H 0.000 . 3.500 2.463 2.321 3.346 . 0 0 "[ . 1 . 2 . 3]" 1
500 1 83 CYS H 1 84 GLU H 0.000 . 3.500 2.931 2.722 3.108 . 0 0 "[ . 1 . 2 . 3]" 1
501 1 83 CYS HB2 1 84 GLU H 0.000 . 5.000 3.618 3.403 3.987 . 0 0 "[ . 1 . 2 . 3]" 1
502 1 84 GLU H 1 85 ILE MD 0.000 . 5.000 5.007 4.969 5.039 0.039 25 0 "[ . 1 . 2 . 3]" 1
503 1 84 GLU H 1 85 ILE MG 0.000 . 5.000 3.994 3.685 4.238 . 0 0 "[ . 1 . 2 . 3]" 1
504 1 84 GLU H 1 85 ILE H 0.000 . 5.000 2.783 2.652 2.856 . 0 0 "[ . 1 . 2 . 3]" 1
505 1 84 GLU HB2 1 85 ILE H 0.000 . 5.000 3.867 2.707 4.048 . 0 0 "[ . 1 . 2 . 3]" 1
506 1 85 ILE H 1 86 CYS H 0.000 . 3.500 2.547 2.429 2.804 . 0 0 "[ . 1 . 2 . 3]" 1
507 1 85 ILE HA 1 86 CYS H 0.000 . 5.000 3.190 3.131 3.256 . 0 0 "[ . 1 . 2 . 3]" 1
508 1 85 ILE MD 1 86 CYS H 0.000 . 5.000 4.787 4.656 4.915 . 0 0 "[ . 1 . 2 . 3]" 1
509 1 85 ILE HG13 1 86 CYS H 0.000 . 5.000 3.779 3.569 4.052 . 0 0 "[ . 1 . 2 . 3]" 1
510 1 85 ILE MG 1 86 CYS H 0.000 . 5.000 4.073 3.931 4.178 . 0 0 "[ . 1 . 2 . 3]" 1
511 1 86 CYS H 1 87 ALA H 0.000 . 5.000 2.772 2.647 2.846 . 0 0 "[ . 1 . 2 . 3]" 1
512 1 87 ALA H 1 88 TYR H 0.000 . 3.500 2.618 2.481 2.723 . 0 0 "[ . 1 . 2 . 3]" 1
513 1 87 ALA HA 1 88 TYR H 0.000 . 5.000 3.434 3.345 3.548 . 0 0 "[ . 1 . 2 . 3]" 1
514 1 87 ALA MB 1 88 TYR H 0.000 . 3.500 3.010 2.646 3.184 . 0 0 "[ . 1 . 2 . 3]" 1
515 1 88 TYR HA 1 89 ALA H 0.000 . 2.700 2.485 2.367 2.635 . 0 0 "[ . 1 . 2 . 3]" 1
516 1 88 TYR QB 1 89 ALA H 0.000 . 5.000 2.840 2.144 3.377 . 0 0 "[ . 1 . 2 . 3]" 1
517 1 88 TYR QD 1 89 ALA H 0.000 . 5.000 2.992 2.114 3.794 . 0 0 "[ . 1 . 2 . 3]" 1
518 1 89 ALA H 1 90 ALA H 0.000 . 5.000 2.670 2.560 2.736 . 0 0 "[ . 1 . 2 . 3]" 1
519 1 89 ALA HA 1 90 ALA H 0.000 . 5.000 3.301 3.277 3.376 . 0 0 "[ . 1 . 2 . 3]" 1
520 1 89 ALA MB 1 90 ALA H 0.000 . 5.000 3.276 3.128 3.329 . 0 0 "[ . 1 . 2 . 3]" 1
521 1 90 ALA HA 1 91 CYS H 0.000 . 5.000 3.554 3.419 3.581 . 0 0 "[ . 1 . 2 . 3]" 1
522 1 90 ALA MB 1 91 CYS H 0.000 . 3.500 2.615 2.379 3.070 . 0 0 "[ . 1 . 2 . 3]" 1
523 1 90 ALA H 1 91 CYS H 0.000 . 3.500 2.725 2.594 2.869 . 0 0 "[ . 1 . 2 . 3]" 1
524 1 91 CYS H 1 92 THR HG1 0.000 . 5.000 4.134 3.879 4.746 . 0 0 "[ . 1 . 2 . 3]" 1
525 1 91 CYS H 1 92 THR H 0.000 . 5.000 4.420 4.296 4.551 . 0 0 "[ . 1 . 2 . 3]" 1
526 1 91 CYS HA 1 92 THR H 0.000 . 3.500 2.224 2.191 2.675 . 0 0 "[ . 1 . 2 . 3]" 1
527 1 92 THR HA 1 93 GLY H 0.000 . 3.500 2.540 2.315 3.459 . 0 0 "[ . 1 . 2 . 3]" 1
528 1 92 THR HB 1 93 GLY H 0.000 . 3.500 2.842 2.410 3.574 0.074 12 0 "[ . 1 . 2 . 3]" 1
529 1 92 THR HG1 1 93 GLY H 0.000 . 5.000 3.569 3.082 3.839 . 0 0 "[ . 1 . 2 . 3]" 1
530 1 93 GLY HA2 1 94 CYS H 0.000 . 5.000 3.139 2.648 3.559 . 0 0 "[ . 1 . 2 . 3]" 1
531 1 93 GLY H 1 94 CYS H 0.000 . 3.500 2.524 2.178 2.927 . 0 0 "[ . 1 . 2 . 3]" 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 48
_Distance_constraint_stats_list.Viol_count 260
_Distance_constraint_stats_list.Viol_total 217.901
_Distance_constraint_stats_list.Viol_max 0.099
_Distance_constraint_stats_list.Viol_rms 0.0134
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0050
_Distance_constraint_stats_list.Viol_average_violations_only 0.0279
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 THR 0.476 0.045 29 0 "[ . 1 . 2 . 3]"
1 3 VAL 0.392 0.029 24 0 "[ . 1 . 2 . 3]"
1 4 GLN 0.349 0.053 26 0 "[ . 1 . 2 . 3]"
1 10 PHE 0.392 0.029 24 0 "[ . 1 . 2 . 3]"
1 12 LEU 0.042 0.026 15 0 "[ . 1 . 2 . 3]"
1 13 GLU 0.040 0.040 19 0 "[ . 1 . 2 . 3]"
1 14 SER 1.185 0.075 7 0 "[ . 1 . 2 . 3]"
1 16 LYS 0.042 0.026 15 0 "[ . 1 . 2 . 3]"
1 17 LYS 0.040 0.040 19 0 "[ . 1 . 2 . 3]"
1 18 LEU 1.185 0.075 7 0 "[ . 1 . 2 . 3]"
1 50 ASN 0.769 0.076 20 0 "[ . 1 . 2 . 3]"
1 53 PHE 0.769 0.076 20 0 "[ . 1 . 2 . 3]"
1 54 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 55 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 57 LEU 1.244 0.099 13 0 "[ . 1 . 2 . 3]"
1 58 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 60 LEU 0.376 0.061 19 0 "[ . 1 . 2 . 3]"
1 61 CYS 1.242 0.099 13 0 "[ . 1 . 2 . 3]"
1 63 GLU 0.373 0.061 19 0 "[ . 1 . 2 . 3]"
1 65 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 66 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 69 ILE 0.024 0.016 17 0 "[ . 1 . 2 . 3]"
1 70 LEU 0.002 0.002 17 0 "[ . 1 . 2 . 3]"
1 71 GLN 0.132 0.083 29 0 "[ . 1 . 2 . 3]"
1 72 ARG 0.096 0.037 17 0 "[ . 1 . 2 . 3]"
1 73 LEU 0.024 0.016 17 0 "[ . 1 . 2 . 3]"
1 74 GLU 0.357 0.038 29 0 "[ . 1 . 2 . 3]"
1 75 GLU 0.132 0.083 29 0 "[ . 1 . 2 . 3]"
1 76 ILE 0.881 0.052 7 0 "[ . 1 . 2 . 3]"
1 77 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 78 GLU 0.354 0.038 29 0 "[ . 1 . 2 . 3]"
1 79 ASP 0.785 0.052 7 0 "[ . 1 . 2 . 3]"
1 82 THR 1.000 0.051 2 0 "[ . 1 . 2 . 3]"
1 83 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 85 ILE 1.000 0.051 2 0 "[ . 1 . 2 . 3]"
1 86 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 90 ALA 0.349 0.053 26 0 "[ . 1 . 2 . 3]"
1 92 THR 0.476 0.045 29 0 "[ . 1 . 2 . 3]"
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 76 ILE O 1 79 ASP H 0.000 . 2.300 2.296 1.975 2.352 0.052 7 0 "[ . 1 . 2 . 3]" 2
2 1 76 ILE O 1 79 ASP N 0.000 . 3.100 2.991 2.834 3.107 0.007 23 0 "[ . 1 . 2 . 3]" 2
3 1 74 GLU O 1 78 GLU H 0.000 . 2.300 2.259 2.066 2.323 0.023 9 0 "[ . 1 . 2 . 3]" 2
4 1 74 GLU O 1 78 GLU N 0.000 . 3.100 3.075 2.899 3.138 0.038 29 0 "[ . 1 . 2 . 3]" 2
5 1 73 LEU O 1 77 ALA H 0.000 . 2.300 1.828 1.549 2.036 . 0 0 "[ . 1 . 2 . 3]" 2
6 1 73 LEU O 1 77 ALA N 0.000 . 3.100 2.746 2.391 2.939 . 0 0 "[ . 1 . 2 . 3]" 2
7 1 72 ARG O 1 76 ILE H 0.000 . 2.300 2.012 1.548 2.212 . 0 0 "[ . 1 . 2 . 3]" 2
8 1 72 ARG O 1 76 ILE N 0.000 . 3.100 2.973 2.491 3.137 0.037 17 0 "[ . 1 . 2 . 3]" 2
9 1 71 GLN O 1 75 GLU H 0.000 . 2.300 2.090 1.948 2.311 0.011 17 0 "[ . 1 . 2 . 3]" 2
10 1 71 GLN O 1 75 GLU N 0.000 . 3.100 3.035 2.904 3.183 0.083 29 0 "[ . 1 . 2 . 3]" 2
11 1 70 LEU O 1 74 GLU H 0.000 . 2.300 1.970 1.841 2.125 . 0 0 "[ . 1 . 2 . 3]" 2
12 1 70 LEU O 1 74 GLU N 0.000 . 3.100 2.941 2.779 3.102 0.002 17 0 "[ . 1 . 2 . 3]" 2
13 1 69 ILE O 1 73 LEU H 0.000 . 2.300 1.887 1.477 2.152 . 0 0 "[ . 1 . 2 . 3]" 2
14 1 69 ILE O 1 73 LEU N 0.000 . 3.100 2.855 2.452 3.116 0.016 17 0 "[ . 1 . 2 . 3]" 2
15 1 66 ALA O 1 70 LEU H 0.000 . 2.300 1.736 1.596 1.934 . 0 0 "[ . 1 . 2 . 3]" 2
16 1 66 ALA O 1 70 LEU N 0.000 . 3.100 2.678 2.531 2.911 . 0 0 "[ . 1 . 2 . 3]" 2
17 1 65 ASN O 1 69 ILE H 0.000 . 2.300 1.758 1.569 1.936 . 0 0 "[ . 1 . 2 . 3]" 2
18 1 65 ASN O 1 69 ILE N 0.000 . 3.100 2.725 2.537 2.905 . 0 0 "[ . 1 . 2 . 3]" 2
19 1 12 LEU O 1 16 LYS H 0.000 . 2.300 2.042 1.756 2.272 . 0 0 "[ . 1 . 2 . 3]" 2
20 1 12 LEU O 1 16 LYS N 0.000 . 3.100 2.945 2.703 3.126 0.026 15 0 "[ . 1 . 2 . 3]" 2
21 1 13 GLU O 1 17 LYS H 0.000 . 2.300 1.917 1.641 2.178 . 0 0 "[ . 1 . 2 . 3]" 2
22 1 13 GLU O 1 17 LYS N 0.000 . 3.100 2.874 2.589 3.140 0.040 19 0 "[ . 1 . 2 . 3]" 2
23 1 14 SER O 1 18 LEU H 0.000 . 2.300 2.286 1.505 2.375 0.075 7 0 "[ . 1 . 2 . 3]" 2
24 1 14 SER O 1 18 LEU N 0.000 . 3.100 2.519 2.418 2.741 . 0 0 "[ . 1 . 2 . 3]" 2
25 1 3 VAL H 1 10 PHE O 0.000 . 2.300 2.279 2.092 2.329 0.029 24 0 "[ . 1 . 2 . 3]" 2
26 1 3 VAL N 1 10 PHE O 0.000 . 3.100 2.912 2.738 3.029 . 0 0 "[ . 1 . 2 . 3]" 2
27 1 3 VAL O 1 10 PHE H 0.000 . 2.300 1.812 1.558 2.301 0.001 23 0 "[ . 1 . 2 . 3]" 2
28 1 3 VAL O 1 10 PHE N 0.000 . 3.100 2.652 2.383 3.129 0.029 24 0 "[ . 1 . 2 . 3]" 2
29 1 54 PRO O 1 57 LEU H 0.000 . 2.300 1.470 1.426 1.519 . 0 0 "[ . 1 . 2 . 3]" 2
30 1 54 PRO O 1 57 LEU N 0.000 . 3.100 2.425 2.386 2.490 . 0 0 "[ . 1 . 2 . 3]" 2
31 1 55 GLU O 1 58 LYS H 0.000 . 2.300 1.571 1.488 1.747 . 0 0 "[ . 1 . 2 . 3]" 2
32 1 55 GLU O 1 58 LYS N 0.000 . 3.100 2.466 2.417 2.606 . 0 0 "[ . 1 . 2 . 3]" 2
33 1 57 LEU O 1 60 LEU H 0.000 . 2.300 2.026 1.901 2.303 0.003 27 0 "[ . 1 . 2 . 3]" 2
34 1 57 LEU O 1 60 LEU N 0.000 . 3.100 2.590 2.514 2.750 . 0 0 "[ . 1 . 2 . 3]" 2
35 1 60 LEU O 1 63 GLU H 0.000 . 2.300 2.160 1.966 2.254 . 0 0 "[ . 1 . 2 . 3]" 2
36 1 60 LEU O 1 63 GLU N 0.000 . 3.100 3.073 2.899 3.161 0.061 19 0 "[ . 1 . 2 . 3]" 2
37 1 4 GLN H 1 90 ALA O 0.000 . 2.300 2.172 1.751 2.317 0.017 28 0 "[ . 1 . 2 . 3]" 2
38 1 4 GLN N 1 90 ALA O 0.000 . 3.100 3.066 2.712 3.153 0.053 26 0 "[ . 1 . 2 . 3]" 2
39 1 50 ASN O 1 53 PHE H 0.000 . 2.300 2.242 2.144 2.326 0.026 26 0 "[ . 1 . 2 . 3]" 2
40 1 50 ASN O 1 53 PHE N 0.000 . 3.100 3.122 3.067 3.176 0.076 20 0 "[ . 1 . 2 . 3]" 2
41 1 82 THR O 1 85 ILE H 0.000 . 2.300 2.297 1.605 2.351 0.051 2 0 "[ . 1 . 2 . 3]" 2
42 1 82 THR O 1 85 ILE N 0.000 . 3.100 2.938 2.408 3.049 . 0 0 "[ . 1 . 2 . 3]" 2
43 1 83 CYS O 1 86 CYS H 0.000 . 2.300 2.006 1.768 2.212 . 0 0 "[ . 1 . 2 . 3]" 2
44 1 83 CYS O 1 86 CYS N 0.000 . 3.100 2.937 2.713 3.100 . 0 0 "[ . 1 . 2 . 3]" 2
45 1 2 THR O 1 92 THR H 0.000 . 2.300 2.156 1.501 2.345 0.045 29 0 "[ . 1 . 2 . 3]" 2
46 1 2 THR O 1 92 THR N 0.000 . 3.100 3.044 2.423 3.144 0.044 12 0 "[ . 1 . 2 . 3]" 2
47 1 57 LEU O 1 61 CYS H 0.000 . 2.300 2.239 2.118 2.297 . 0 0 "[ . 1 . 2 . 3]" 2
48 1 57 LEU O 1 61 CYS N 0.000 . 3.100 3.140 3.051 3.199 0.099 13 0 "[ . 1 . 2 . 3]" 2
stop_
save_
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