NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
408682 |
1z1z   |
6434 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1z1z
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 828
_Distance_constraint_stats_list.Viol_count 51
_Distance_constraint_stats_list.Viol_total 5.033
_Distance_constraint_stats_list.Viol_max 0.384
_Distance_constraint_stats_list.Viol_rms 0.0318
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0061
_Distance_constraint_stats_list.Viol_average_violations_only 0.0987
_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 4 THR 0.000 0.000 . 0 "[ ]"
1 5 GLU 0.000 0.000 . 0 "[ ]"
1 6 LEU 0.491 0.384 1 0 "[ ]"
1 7 ARG 0.000 0.000 . 0 "[ ]"
1 8 ALA 0.000 0.000 . 0 "[ ]"
1 9 ALA 0.143 0.138 1 0 "[ ]"
1 10 VAL 0.580 0.384 1 0 "[ ]"
1 11 LEU 0.000 0.000 . 0 "[ ]"
1 12 ASP 0.000 0.000 . 0 "[ ]"
1 13 ALA 0.065 0.065 1 0 "[ ]"
1 14 LEU 0.159 0.132 1 0 "[ ]"
1 15 GLU 0.000 0.000 . 0 "[ ]"
1 16 LYS 0.000 0.000 . 0 "[ ]"
1 17 HIS 0.027 0.027 1 0 "[ ]"
1 18 ASP 0.000 0.000 . 0 "[ ]"
1 19 THR 0.215 0.143 1 0 "[ ]"
1 20 GLY 0.000 0.000 . 0 "[ ]"
1 21 ALA 0.004 0.004 1 0 "[ ]"
1 22 THR 0.000 0.000 . 0 "[ ]"
1 23 PHE 0.187 0.132 1 0 "[ ]"
1 24 PHE 0.000 0.000 . 0 "[ ]"
1 25 ASP 0.000 0.000 . 0 "[ ]"
1 26 GLY 0.000 0.000 . 0 "[ ]"
1 27 ARG 0.000 0.000 . 0 "[ ]"
1 28 PRO 0.089 0.053 1 0 "[ ]"
1 29 ALA 0.000 0.000 . 0 "[ ]"
1 30 VAL 0.138 0.053 1 0 "[ ]"
1 31 PHE 0.041 0.041 1 0 "[ ]"
1 32 ASP 0.081 0.081 1 0 "[ ]"
1 33 GLU 0.081 0.081 1 0 "[ ]"
1 34 ALA 0.000 0.000 . 0 "[ ]"
1 35 ASP 0.000 0.000 . 0 "[ ]"
1 36 PHE 0.000 0.000 . 0 "[ ]"
1 38 ALA 0.026 0.026 1 0 "[ ]"
1 39 VAL 0.072 0.072 1 0 "[ ]"
1 40 ALA 0.000 0.000 . 0 "[ ]"
1 41 VAL 0.056 0.056 1 0 "[ ]"
1 42 TYR 0.107 0.054 1 0 "[ ]"
1 43 LEU 0.269 0.269 1 0 "[ ]"
1 44 THR 0.000 0.000 . 0 "[ ]"
1 45 GLY 0.000 0.000 . 0 "[ ]"
1 46 ALA 0.000 0.000 . 0 "[ ]"
1 47 GLU 0.000 0.000 . 0 "[ ]"
1 48 TYR 0.000 0.000 . 0 "[ ]"
1 49 THR 0.000 0.000 . 0 "[ ]"
1 51 GLU 0.000 0.000 . 0 "[ ]"
1 52 GLU 0.030 0.030 1 0 "[ ]"
1 53 LEU 0.106 0.106 1 0 "[ ]"
1 54 ASP 0.106 0.106 1 0 "[ ]"
1 55 SER 0.000 0.000 . 0 "[ ]"
1 56 ASP 0.000 0.000 . 0 "[ ]"
1 57 THR 0.000 0.000 . 0 "[ ]"
1 58 TRP 0.150 0.145 1 0 "[ ]"
1 59 GLN 0.000 0.000 . 0 "[ ]"
1 60 ALA 0.000 0.000 . 0 "[ ]"
1 61 GLU 0.218 0.218 1 0 "[ ]"
1 62 LEU 0.792 0.269 1 0 "[ ]"
1 63 HIS 0.140 0.140 1 0 "[ ]"
1 64 ILE 0.472 0.313 1 0 "[ ]"
1 65 GLU 0.000 0.000 . 0 "[ ]"
1 66 VAL 0.018 0.018 1 0 "[ ]"
1 67 PHE 0.000 0.000 . 0 "[ ]"
1 68 LEU 0.026 0.026 1 0 "[ ]"
1 69 PRO 0.018 0.018 1 0 "[ ]"
1 70 ALA 0.100 0.100 1 0 "[ ]"
1 71 GLN 0.000 0.000 . 0 "[ ]"
1 72 VAL 0.173 0.173 1 0 "[ ]"
1 73 PRO 0.012 0.012 1 0 "[ ]"
1 74 ASP 0.000 0.000 . 0 "[ ]"
1 75 SER 0.012 0.012 1 0 "[ ]"
1 76 GLU 0.000 0.000 . 0 "[ ]"
1 77 LEU 0.265 0.260 1 0 "[ ]"
1 78 ASP 0.000 0.000 . 0 "[ ]"
1 79 ALA 0.000 0.000 . 0 "[ ]"
1 80 TRP 0.146 0.143 1 0 "[ ]"
1 81 MET 0.075 0.057 1 0 "[ ]"
1 82 GLU 0.000 0.000 . 0 "[ ]"
1 83 SER 0.116 0.116 1 0 "[ ]"
1 84 ARG 0.002 0.002 1 0 "[ ]"
1 85 ILE 0.000 0.000 . 0 "[ ]"
1 86 TYR 0.000 0.000 . 0 "[ ]"
1 87 PRO 0.000 0.000 . 0 "[ ]"
1 88 VAL 0.000 0.000 . 0 "[ ]"
1 89 MET 0.470 0.241 1 0 "[ ]"
1 90 SER 0.000 0.000 . 0 "[ ]"
1 91 ASP 0.000 0.000 . 0 "[ ]"
1 92 ILE 0.348 0.145 1 0 "[ ]"
1 93 PRO 0.000 0.000 . 0 "[ ]"
1 94 ALA 0.000 0.000 . 0 "[ ]"
1 95 LEU 0.590 0.241 1 0 "[ ]"
1 96 SER 0.000 0.000 . 0 "[ ]"
1 97 ASP 0.000 0.000 . 0 "[ ]"
1 98 LEU 0.000 0.000 . 0 "[ ]"
1 99 ILE 0.148 0.148 1 0 "[ ]"
1 100 THR 0.000 0.000 . 0 "[ ]"
1 101 SER 0.000 0.000 . 0 "[ ]"
1 102 MET 0.000 0.000 . 0 "[ ]"
1 103 VAL 0.074 0.074 1 0 "[ ]"
1 104 ALA 0.349 0.168 1 0 "[ ]"
1 105 SER 0.107 0.107 1 0 "[ ]"
1 106 GLY 0.107 0.107 1 0 "[ ]"
1 107 TYR 0.000 0.000 . 0 "[ ]"
1 108 ASP 0.000 0.000 . 0 "[ ]"
1 109 TYR 0.074 0.057 1 0 "[ ]"
1 110 ARG 0.092 0.075 1 0 "[ ]"
1 111 ARG 0.063 0.063 1 0 "[ ]"
1 112 ASP 0.000 0.000 . 0 "[ ]"
1 113 ASP 0.000 0.000 . 0 "[ ]"
1 114 ASP 0.000 0.000 . 0 "[ ]"
1 115 ALA 0.000 0.000 . 0 "[ ]"
1 116 GLY 0.000 0.000 . 0 "[ ]"
1 117 LEU 0.000 0.000 . 0 "[ ]"
1 118 TRP 0.059 0.041 1 0 "[ ]"
1 119 SER 0.342 0.173 1 0 "[ ]"
1 120 SER 0.075 0.075 1 0 "[ ]"
1 121 ALA 0.260 0.260 1 0 "[ ]"
1 122 ASP 0.000 0.000 . 0 "[ ]"
1 123 LEU 0.259 0.168 1 0 "[ ]"
1 124 THR 0.218 0.218 1 0 "[ ]"
1 125 TYR 0.418 0.313 1 0 "[ ]"
1 126 VAL 0.000 0.000 . 0 "[ ]"
1 127 ILE 0.000 0.000 . 0 "[ ]"
1 128 THR 0.000 0.000 . 0 "[ ]"
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 8 ALA HA 1 12 ASP H 5.200 . 5.200 4.097 4.097 4.097 . 0 0 "[ ]" 1
2 1 8 ALA HA 1 9 ALA H 5.500 . 5.500 3.517 3.517 3.517 . 0 0 "[ ]" 1
3 1 8 ALA HA 1 11 LEU HB2 4.130 . 4.130 3.924 3.924 3.924 . 0 0 "[ ]" 1
4 1 8 ALA HA 1 11 LEU H . . 4.870 3.791 3.791 3.791 . 0 0 "[ ]" 1
5 1 9 ALA HA 1 12 ASP H . . 4.210 3.702 3.702 3.702 . 0 0 "[ ]" 1
6 1 9 ALA HA 1 10 VAL H 5.500 . 5.500 3.552 3.552 3.552 . 0 0 "[ ]" 1
7 1 9 ALA HA 1 12 ASP HB2 4.830 . 4.830 3.718 3.718 3.718 . 0 0 "[ ]" 1
8 1 9 ALA HA 1 12 ASP HB3 . . 4.130 3.077 3.077 3.077 . 0 0 "[ ]" 1
9 1 10 VAL HA 1 11 LEU H . . 4.870 3.529 3.529 3.529 . 0 0 "[ ]" 1
10 1 11 LEU HA 1 12 ASP H 4.390 . 4.390 3.520 3.520 3.520 . 0 0 "[ ]" 1
11 1 11 LEU H 1 11 LEU HB2 . . 3.720 2.518 2.518 2.518 . 0 0 "[ ]" 1
12 1 11 LEU HB2 1 12 ASP H . . 3.980 3.908 3.908 3.908 . 0 0 "[ ]" 1
13 1 11 LEU HB3 1 12 ASP H . . 4.130 2.674 2.674 2.674 . 0 0 "[ ]" 1
14 1 12 ASP HA 1 13 ALA H 5.500 . 5.500 3.524 3.524 3.524 . 0 0 "[ ]" 1
15 1 12 ASP H 1 12 ASP HB3 . . 3.580 2.520 2.520 2.520 . 0 0 "[ ]" 1
16 1 12 ASP HB2 1 13 ALA H 4.060 . 4.060 3.762 3.762 3.762 . 0 0 "[ ]" 1
17 1 12 ASP HB3 1 13 ALA H 3.840 . 3.840 2.438 2.438 2.438 . 0 0 "[ ]" 1
18 1 13 ALA HA 1 14 LEU H 4.580 . 4.580 3.491 3.491 3.491 . 0 0 "[ ]" 1
19 1 94 ALA HA 1 97 ASP H 5.240 . 5.240 3.230 3.230 3.230 . 0 0 "[ ]" 1
20 1 15 GLU H 1 15 GLU HB3 . . 3.390 2.531 2.531 2.531 . 0 0 "[ ]" 1
21 1 15 GLU HB3 1 16 LYS H 5.500 . 5.500 2.405 2.405 2.405 . 0 0 "[ ]" 1
22 1 16 LYS HA 1 17 HIS H 5.500 . 5.500 3.571 3.571 3.571 . 0 0 "[ ]" 1
23 1 16 LYS H 1 16 LYS HB3 3.650 . 3.650 3.539 3.539 3.539 . 0 0 "[ ]" 1
24 1 17 HIS H 1 17 HIS HB2 4.320 . 4.320 2.494 2.494 2.494 . 0 0 "[ ]" 1
25 1 17 HIS H 1 17 HIS HB3 4.210 . 4.210 3.657 3.657 3.657 . 0 0 "[ ]" 1
26 1 19 THR HA 1 20 GLY H 5.500 . 5.500 3.590 3.590 3.590 . 0 0 "[ ]" 1
27 1 45 GLY HA2 1 46 ALA H 5.500 . 5.500 3.304 3.304 3.304 . 0 0 "[ ]" 1
28 1 21 ALA HA 1 22 THR H . . 4.500 3.600 3.600 3.600 . 0 0 "[ ]" 1
29 1 22 THR HA 1 23 PHE H . . 3.240 2.224 2.224 2.224 . 0 0 "[ ]" 1
30 1 22 THR HB 1 23 PHE H 5.500 . 5.500 4.160 4.160 4.160 . 0 0 "[ ]" 1
31 1 23 PHE HA 1 24 PHE H . . 3.430 2.138 2.138 2.138 . 0 0 "[ ]" 1
32 1 23 PHE HA 1 39 VAL H . . 4.240 3.213 3.213 3.213 . 0 0 "[ ]" 1
33 1 23 PHE HB2 1 24 PHE H . . 4.950 3.963 3.963 3.963 . 0 0 "[ ]" 1
34 1 23 PHE HB3 1 24 PHE H . . 4.800 2.941 2.941 2.941 . 0 0 "[ ]" 1
35 1 23 PHE H 1 23 PHE HB3 . . 4.350 3.728 3.728 3.728 . 0 0 "[ ]" 1
36 1 23 PHE H 1 23 PHE HB2 . . 4.170 2.576 2.576 2.576 . 0 0 "[ ]" 1
37 1 24 PHE HB3 1 25 ASP H 5.500 . 5.500 3.091 3.091 3.091 . 0 0 "[ ]" 1
38 1 24 PHE HB2 1 25 ASP H . . 4.430 4.112 4.112 4.112 . 0 0 "[ ]" 1
39 1 25 ASP H 1 25 ASP HB2 . . 3.760 2.502 2.502 2.502 . 0 0 "[ ]" 1
40 1 27 ARG H 1 27 ARG HB2 . . 3.980 2.699 2.699 2.699 . 0 0 "[ ]" 1
41 1 27 ARG H 1 27 ARG HB3 . . 4.390 2.499 2.499 2.499 . 0 0 "[ ]" 1
42 1 28 PRO HA 1 29 ALA H . . 3.470 2.235 2.235 2.235 . 0 0 "[ ]" 1
43 1 29 ALA HA 1 30 VAL H 4.280 . 4.280 2.672 2.672 2.672 . 0 0 "[ ]" 1
44 1 30 VAL HB 1 31 PHE H . . 4.390 1.963 1.963 1.963 . 0 0 "[ ]" 1
45 1 30 VAL H 1 30 VAL HB . . 3.760 3.810 3.810 3.810 0.050 1 0 "[ ]" 1
46 1 122 ASP HA 1 123 LEU H 4.240 . 4.240 2.149 2.149 2.149 . 0 0 "[ ]" 1
47 1 32 ASP H 1 32 ASP HB2 . . 3.280 2.514 2.514 2.514 . 0 0 "[ ]" 1
48 1 32 ASP HB2 1 33 GLU H . . 4.130 4.211 4.211 4.211 0.081 1 0 "[ ]" 1
49 1 33 GLU HA 1 34 ALA H 5.500 . 5.500 3.355 3.355 3.355 . 0 0 "[ ]" 1
50 1 33 GLU H 1 33 GLU HB2 . . 3.280 2.620 2.620 2.620 . 0 0 "[ ]" 1
51 1 34 ALA HA 1 35 ASP H . . 4.090 3.358 3.358 3.358 . 0 0 "[ ]" 1
52 1 98 LEU HA 1 99 ILE H . . 4.950 3.571 3.571 3.571 . 0 0 "[ ]" 1
53 1 35 ASP HA 1 36 PHE H . . 4.650 3.469 3.469 3.469 . 0 0 "[ ]" 1
54 1 35 ASP HB2 1 36 PHE H 4.540 . 4.540 3.916 3.916 3.916 . 0 0 "[ ]" 1
55 1 69 PRO HA 1 70 ALA H . . 3.470 2.036 2.036 2.036 . 0 0 "[ ]" 1
56 1 69 PRO HA 1 118 TRP HA 4.830 . 4.830 4.848 4.848 4.848 0.018 1 0 "[ ]" 1
57 1 38 ALA HA 1 39 VAL H 3.610 . 3.610 2.381 2.381 2.381 . 0 0 "[ ]" 1
58 1 22 THR H 1 38 ALA HA 4.580 . 4.580 3.220 3.220 3.220 . 0 0 "[ ]" 1
59 1 39 VAL HA 1 40 ALA H . . 3.650 2.319 2.319 2.319 . 0 0 "[ ]" 1
60 1 39 VAL HA 1 67 PHE H 5.390 . 5.390 3.018 3.018 3.018 . 0 0 "[ ]" 1
61 1 39 VAL H 1 39 VAL HB . . 4.170 3.287 3.287 3.287 . 0 0 "[ ]" 1
62 1 24 PHE H 1 40 ALA HA . . 5.020 2.117 2.117 2.117 . 0 0 "[ ]" 1
63 1 40 ALA HA 1 41 VAL H . . 3.430 2.274 2.274 2.274 . 0 0 "[ ]" 1
64 1 41 VAL HA 1 65 GLU H 5.500 . 5.500 3.295 3.295 3.295 . 0 0 "[ ]" 1
65 1 41 VAL HA 1 42 TYR H 3.500 . 3.500 2.208 2.208 2.208 . 0 0 "[ ]" 1
66 1 41 VAL H 1 41 VAL HB . . 3.980 3.849 3.849 3.849 . 0 0 "[ ]" 1
67 1 42 TYR HB2 1 43 LEU H 5.500 . 5.500 4.177 4.177 4.177 . 0 0 "[ ]" 1
68 1 42 TYR HB3 1 43 LEU H 5.500 . 5.500 4.115 4.115 4.115 . 0 0 "[ ]" 1
69 1 43 LEU HA 1 44 THR H 3.650 . 3.650 2.236 2.236 2.236 . 0 0 "[ ]" 1
70 1 43 LEU HB2 1 44 THR H 5.500 . 5.500 3.888 3.888 3.888 . 0 0 "[ ]" 1
71 1 43 LEU HB3 1 44 THR H 5.500 . 5.500 2.734 2.734 2.734 . 0 0 "[ ]" 1
72 1 43 LEU H 1 43 LEU HB3 . . 4.320 3.773 3.773 3.773 . 0 0 "[ ]" 1
73 1 44 THR HB 1 45 GLY H 5.460 . 5.460 2.810 2.810 2.810 . 0 0 "[ ]" 1
74 1 52 GLU H 1 52 GLU HB3 . . 3.580 3.610 3.610 3.610 0.030 1 0 "[ ]" 1
75 1 53 LEU HA 1 53 LEU HB3 . . 3.130 2.446 2.446 2.446 . 0 0 "[ ]" 1
76 1 54 ASP H 1 54 ASP HB3 . . 3.910 3.691 3.691 3.691 . 0 0 "[ ]" 1
77 1 54 ASP HB2 1 55 SER H . . 4.950 3.784 3.784 3.784 . 0 0 "[ ]" 1
78 1 55 SER H 1 55 SER HB3 . . 3.910 2.558 2.558 2.558 . 0 0 "[ ]" 1
79 1 55 SER H 1 55 SER HB2 . . 3.800 3.466 3.466 3.466 . 0 0 "[ ]" 1
80 1 57 THR HB 1 58 TRP H 5.500 . 5.500 2.926 2.926 2.926 . 0 0 "[ ]" 1
81 1 61 GLU HA 1 62 LEU H . . 3.470 2.191 2.191 2.191 . 0 0 "[ ]" 1
82 1 61 GLU H 1 61 GLU HB2 . . 3.580 2.688 2.688 2.688 . 0 0 "[ ]" 1
83 1 61 GLU H 1 61 GLU HB3 . . 3.980 2.309 2.309 2.309 . 0 0 "[ ]" 1
84 1 63 HIS HA 1 64 ILE H . . 3.320 2.056 2.056 2.056 . 0 0 "[ ]" 1
85 1 65 GLU HA 1 66 VAL H . . 3.650 2.137 2.137 2.137 . 0 0 "[ ]" 1
86 1 66 VAL H 1 66 VAL HB . . 3.840 2.669 2.669 2.669 . 0 0 "[ ]" 1
87 1 70 ALA HA 1 71 GLN H . . 4.090 3.433 3.433 3.433 . 0 0 "[ ]" 1
88 1 71 GLN HA 1 72 VAL H 3.650 . 3.650 3.173 3.173 3.173 . 0 0 "[ ]" 1
89 1 71 GLN H 1 71 GLN HB2 3.580 . 3.580 2.437 2.437 2.437 . 0 0 "[ ]" 1
90 1 73 PRO HA 1 74 ASP H . . 3.390 2.309 2.309 2.309 . 0 0 "[ ]" 1
91 1 100 THR HA 1 101 SER H 5.020 . 5.020 3.537 3.537 3.537 . 0 0 "[ ]" 1
92 1 73 PRO HB2 1 74 ASP H 4.610 . 4.610 2.802 2.802 2.802 . 0 0 "[ ]" 1
93 1 73 PRO HB2 1 75 SER H 5.500 . 5.500 2.745 2.745 2.745 . 0 0 "[ ]" 1
94 1 74 ASP H 1 74 ASP HB3 . . 3.650 2.568 2.568 2.568 . 0 0 "[ ]" 1
95 1 74 ASP HB3 1 75 SER H . . 3.690 2.732 2.732 2.732 . 0 0 "[ ]" 1
96 1 74 ASP HB2 1 75 SER H 5.500 . 5.500 3.982 3.982 3.982 . 0 0 "[ ]" 1
97 1 7 ARG HA 1 8 ALA H 5.500 . 5.500 3.507 3.507 3.507 . 0 0 "[ ]" 1
98 1 75 SER HA 1 78 ASP HB2 4.320 . 4.320 3.342 3.342 3.342 . 0 0 "[ ]" 1
99 1 76 GLU HA 1 77 LEU H . . 4.350 3.523 3.523 3.523 . 0 0 "[ ]" 1
100 1 77 LEU H 1 77 LEU HB2 . . 3.610 2.610 2.610 2.610 . 0 0 "[ ]" 1
101 1 78 ASP H 1 78 ASP HB3 . . 3.500 2.403 2.403 2.403 . 0 0 "[ ]" 1
102 1 78 ASP HB2 1 79 ALA H 4.020 . 4.020 3.805 3.805 3.805 . 0 0 "[ ]" 1
103 1 79 ALA HA 1 82 GLU H . . 4.870 3.458 3.458 3.458 . 0 0 "[ ]" 1
104 1 80 TRP HA 1 81 MET H 5.500 . 5.500 3.522 3.522 3.522 . 0 0 "[ ]" 1
105 1 80 TRP H 1 80 TRP HB2 . . 3.430 2.101 2.101 2.101 . 0 0 "[ ]" 1
106 1 80 TRP H 1 80 TRP HB3 . . 3.350 2.810 2.810 2.810 . 0 0 "[ ]" 1
107 1 88 VAL HA 1 90 SER H 5.500 . 5.500 4.577 4.577 4.577 . 0 0 "[ ]" 1
108 1 81 MET HA 1 82 GLU H 4.650 . 4.650 3.592 3.592 3.592 . 0 0 "[ ]" 1
109 1 81 MET HA 1 85 ILE H . . 4.760 3.585 3.585 3.585 . 0 0 "[ ]" 1
110 1 81 MET HB3 1 82 GLU H 5.500 . 5.500 3.445 3.445 3.445 . 0 0 "[ ]" 1
111 1 82 GLU HA 1 86 TYR H 4.690 . 4.690 3.255 3.255 3.255 . 0 0 "[ ]" 1
112 1 84 ARG H 1 84 ARG HB3 . . 3.690 3.692 3.692 3.692 0.002 1 0 "[ ]" 1
113 1 85 ILE HA 1 88 VAL HB 5.390 . 5.390 2.404 2.404 2.404 . 0 0 "[ ]" 1
114 1 85 ILE HB 1 86 TYR H . . 4.350 3.070 3.070 3.070 . 0 0 "[ ]" 1
115 1 109 TYR HA 1 110 ARG H . . 3.280 2.096 2.096 2.096 . 0 0 "[ ]" 1
116 1 109 TYR H 1 109 TYR HB2 . . 3.840 2.599 2.599 2.599 . 0 0 "[ ]" 1
117 1 87 PRO HA 1 88 VAL H . . 4.430 3.579 3.579 3.579 . 0 0 "[ ]" 1
118 1 88 VAL HB 1 89 MET H 4.240 . 4.240 2.503 2.503 2.503 . 0 0 "[ ]" 1
119 1 88 VAL H 1 88 VAL HB 3.720 . 3.720 2.537 2.537 2.537 . 0 0 "[ ]" 1
120 1 90 SER HA 1 91 ASP H . . 3.950 3.492 3.492 3.492 . 0 0 "[ ]" 1
121 1 90 SER HB2 1 91 ASP H 5.060 . 5.060 4.073 4.073 4.073 . 0 0 "[ ]" 1
122 1 90 SER H 1 90 SER HB3 3.650 . 3.650 2.581 2.581 2.581 . 0 0 "[ ]" 1
123 1 103 VAL HA 1 104 ALA H . . 3.350 2.074 2.074 2.074 . 0 0 "[ ]" 1
124 1 103 VAL HB 1 104 ALA H . . 4.870 4.003 4.003 4.003 . 0 0 "[ ]" 1
125 1 104 ALA HA 1 105 SER H . . 3.470 2.158 2.158 2.158 . 0 0 "[ ]" 1
126 1 104 ALA HA 1 125 TYR HA 5.500 . 5.500 4.115 4.115 4.115 . 0 0 "[ ]" 1
127 1 105 SER H 1 105 SER HB3 4.090 . 4.090 3.788 3.788 3.788 . 0 0 "[ ]" 1
128 1 105 SER H 1 105 SER HB2 4.130 . 4.130 2.746 2.746 2.746 . 0 0 "[ ]" 1
129 1 105 SER HB3 1 106 GLY H . . 4.060 2.221 2.221 2.221 . 0 0 "[ ]" 1
130 1 105 SER HB2 1 106 GLY H . . 3.910 2.983 2.983 2.983 . 0 0 "[ ]" 1
131 1 106 GLY HA3 1 107 TYR H 3.720 . 3.720 2.881 2.881 2.881 . 0 0 "[ ]" 1
132 1 107 TYR HA 1 108 ASP H . . 3.500 2.273 2.273 2.273 . 0 0 "[ ]" 1
133 1 107 TYR H 1 107 TYR HB2 . . 3.720 2.480 2.480 2.480 . 0 0 "[ ]" 1
134 1 108 ASP HB2 1 109 TYR H 4.500 . 4.500 4.207 4.207 4.207 . 0 0 "[ ]" 1
135 1 108 ASP HB3 1 109 TYR H . . 4.390 3.897 3.897 3.897 . 0 0 "[ ]" 1
136 1 108 ASP H 1 108 ASP HB2 . . 4.210 3.078 3.078 3.078 . 0 0 "[ ]" 1
137 1 109 TYR HA 1 122 ASP H . . 4.950 2.667 2.667 2.667 . 0 0 "[ ]" 1
138 1 86 TYR HA 1 88 VAL H 5.500 . 5.500 4.066 4.066 4.066 . 0 0 "[ ]" 1
139 1 111 ARG HA 1 112 ASP H 3.980 . 3.980 2.308 2.308 2.308 . 0 0 "[ ]" 1
140 1 115 ALA HA 1 116 GLY H 4.130 . 4.130 3.492 3.492 3.492 . 0 0 "[ ]" 1
141 1 116 GLY HA2 1 117 LEU H . . 4.950 3.225 3.225 3.225 . 0 0 "[ ]" 1
142 1 116 GLY HA3 1 117 LEU H . . 4.800 3.378 3.378 3.378 . 0 0 "[ ]" 1
143 1 117 LEU H 1 117 LEU HB2 . . 3.840 2.570 2.570 2.570 . 0 0 "[ ]" 1
144 1 117 LEU H 1 117 LEU HB3 . . 4.060 2.539 2.539 2.539 . 0 0 "[ ]" 1
145 1 117 LEU HB3 1 118 TRP H 4.760 . 4.760 3.819 3.819 3.819 . 0 0 "[ ]" 1
146 1 117 LEU HB2 1 118 TRP H 5.090 . 5.090 4.415 4.415 4.415 . 0 0 "[ ]" 1
147 1 118 TRP HA 1 119 SER H . . 3.760 2.971 2.971 2.971 . 0 0 "[ ]" 1
148 1 70 ALA H 1 118 TRP HA . . 3.910 3.310 3.310 3.310 . 0 0 "[ ]" 1
149 1 70 ALA HA 1 118 TRP HA 5.020 . 5.020 3.007 3.007 3.007 . 0 0 "[ ]" 1
150 1 119 SER HB2 1 120 SER H . . 4.830 4.324 4.324 4.324 . 0 0 "[ ]" 1
151 1 68 LEU H 1 120 SER HA . . 4.800 3.038 3.038 3.038 . 0 0 "[ ]" 1
152 1 120 SER HA 1 121 ALA H . . 3.720 2.227 2.227 2.227 . 0 0 "[ ]" 1
153 1 120 SER HB3 1 121 ALA H . . 3.870 2.948 2.948 2.948 . 0 0 "[ ]" 1
154 1 122 ASP H 1 122 ASP HB3 . . 3.910 3.561 3.561 3.561 . 0 0 "[ ]" 1
155 1 123 LEU H 1 123 LEU HB3 . . 4.020 2.706 2.706 2.706 . 0 0 "[ ]" 1
156 1 124 THR HB 1 125 TYR H 4.950 . 4.950 4.155 4.155 4.155 . 0 0 "[ ]" 1
157 1 124 THR H 1 124 THR HB . . 4.280 2.544 2.544 2.544 . 0 0 "[ ]" 1
158 1 126 VAL HA 1 127 ILE H 3.760 . 3.760 2.137 2.137 2.137 . 0 0 "[ ]" 1
159 1 95 LEU H 1 95 LEU HB2 . . 3.870 2.594 2.594 2.594 . 0 0 "[ ]" 1
160 1 100 THR HB 1 101 SER H 5.060 . 5.060 2.410 2.410 2.410 . 0 0 "[ ]" 1
161 1 55 SER HB3 1 56 ASP H 4.870 . 4.870 3.765 3.765 3.765 . 0 0 "[ ]" 1
162 1 55 SER HB2 1 56 ASP H 4.650 . 4.650 2.631 2.631 2.631 . 0 0 "[ ]" 1
163 1 28 PRO HB2 1 29 ALA H 4.650 . 4.650 2.795 2.795 2.795 . 0 0 "[ ]" 1
164 1 127 ILE HA 1 128 THR H 4.020 . 4.020 2.209 2.209 2.209 . 0 0 "[ ]" 1
165 1 95 LEU HA 1 96 SER H 4.460 . 4.460 3.487 3.487 3.487 . 0 0 "[ ]" 1
166 1 95 LEU HB2 1 96 SER H 4.870 . 4.870 2.918 2.918 2.918 . 0 0 "[ ]" 1
167 1 95 LEU HB3 1 96 SER H 5.500 . 5.500 3.859 3.859 3.859 . 0 0 "[ ]" 1
168 1 109 TYR H 1 109 TYR HB3 . . 3.800 3.744 3.744 3.744 . 0 0 "[ ]" 1
169 1 109 TYR HB3 1 110 ARG H . . 4.830 3.218 3.218 3.218 . 0 0 "[ ]" 1
170 1 109 TYR HB2 1 110 ARG H . . 4.130 4.146 4.146 4.146 0.016 1 0 "[ ]" 1
171 1 77 LEU HB2 1 78 ASP H . . 3.910 3.782 3.782 3.782 . 0 0 "[ ]" 1
172 1 77 LEU HB3 1 78 ASP H 5.500 . 5.500 2.434 2.434 2.434 . 0 0 "[ ]" 1
173 1 77 LEU H 1 77 LEU HB3 . . 3.540 2.487 2.487 2.487 . 0 0 "[ ]" 1
174 1 10 VAL HA 1 14 LEU H 5.500 . 5.500 3.923 3.923 3.923 . 0 0 "[ ]" 1
175 1 32 ASP H 1 32 ASP HB3 3.690 . 3.690 3.620 3.620 3.620 . 0 0 "[ ]" 1
176 1 76 GLU HB2 1 77 LEU H 4.950 . 4.950 2.779 2.779 2.779 . 0 0 "[ ]" 1
177 1 62 LEU H 1 62 LEU HB2 . . 4.090 2.422 2.422 2.422 . 0 0 "[ ]" 1
178 1 63 HIS H 1 63 HIS HB3 . . 3.980 2.557 2.557 2.557 . 0 0 "[ ]" 1
179 1 63 HIS HB3 1 64 ILE H . . 3.980 4.120 4.120 4.120 0.140 1 0 "[ ]" 1
180 1 65 GLU H 1 65 GLU HB2 . . 4.170 2.585 2.585 2.585 . 0 0 "[ ]" 1
181 1 67 PHE HB3 1 68 LEU H . . 4.580 3.423 3.423 3.423 . 0 0 "[ ]" 1
182 1 68 LEU H 1 68 LEU HB3 . . 4.020 3.806 3.806 3.806 . 0 0 "[ ]" 1
183 1 69 PRO HB2 1 70 ALA H . . 4.350 3.753 3.753 3.753 . 0 0 "[ ]" 1
184 1 70 ALA HA 1 119 SER H 5.460 . 5.460 3.529 3.529 3.529 . 0 0 "[ ]" 1
185 1 80 TRP HB2 1 81 MET H . . 4.170 3.373 3.373 3.373 . 0 0 "[ ]" 1
186 1 80 TRP HB3 1 81 MET H . . 4.170 2.427 2.427 2.427 . 0 0 "[ ]" 1
187 1 77 LEU HA 1 80 TRP H 4.460 . 4.460 3.641 3.641 3.641 . 0 0 "[ ]" 1
188 1 85 ILE HA 1 88 VAL H 5.500 . 5.500 3.404 3.404 3.404 . 0 0 "[ ]" 1
189 1 87 PRO HB2 1 88 VAL H 5.390 . 5.390 2.747 2.747 2.747 . 0 0 "[ ]" 1
190 1 93 PRO HA 1 94 ALA H 4.760 . 4.760 3.486 3.486 3.486 . 0 0 "[ ]" 1
191 1 93 PRO HB2 1 94 ALA H . . 4.580 2.689 2.689 2.689 . 0 0 "[ ]" 1
192 1 94 ALA HA 1 95 LEU H 4.500 . 4.500 3.559 3.559 3.559 . 0 0 "[ ]" 1
193 1 99 ILE HB 1 100 THR H . . 4.760 2.633 2.633 2.633 . 0 0 "[ ]" 1
194 1 101 SER HB2 1 102 MET H . . 4.390 4.065 4.065 4.065 . 0 0 "[ ]" 1
195 1 101 SER HB3 1 102 MET H 4.320 . 4.320 3.742 3.742 3.742 . 0 0 "[ ]" 1
196 1 111 ARG HB2 1 112 ASP H . . 5.200 4.658 4.658 4.658 . 0 0 "[ ]" 1
197 1 111 ARG HB3 1 112 ASP H . . 5.060 3.957 3.957 3.957 . 0 0 "[ ]" 1
198 1 118 TRP HB3 1 119 SER H . . 4.280 2.259 2.259 2.259 . 0 0 "[ ]" 1
199 1 119 SER HB3 1 120 SER H . . 5.240 3.522 3.522 3.522 . 0 0 "[ ]" 1
200 1 81 MET HA 1 85 ILE HB 5.500 . 5.500 3.359 3.359 3.359 . 0 0 "[ ]" 1
201 1 65 GLU H 1 65 GLU HB3 . . 4.060 3.723 3.723 3.723 . 0 0 "[ ]" 1
202 1 98 LEU HB2 1 99 ILE H . . 4.460 2.762 2.762 2.762 . 0 0 "[ ]" 1
203 1 98 LEU HB3 1 99 ILE H 5.500 . 5.500 3.387 3.387 3.387 . 0 0 "[ ]" 1
204 1 124 THR HA 1 125 TYR H . . 3.240 2.161 2.161 2.161 . 0 0 "[ ]" 1
205 1 102 MET H 1 102 MET HB2 . . 3.980 3.602 3.602 3.602 . 0 0 "[ ]" 1
206 1 102 MET HA 1 103 VAL H 3.690 . 3.690 2.181 2.181 2.181 . 0 0 "[ ]" 1
207 1 93 PRO HA 1 96 SER H 5.430 . 5.430 3.405 3.405 3.405 . 0 0 "[ ]" 1
208 1 93 PRO HA 1 95 LEU H 5.500 . 5.500 4.305 4.305 4.305 . 0 0 "[ ]" 1
209 1 84 ARG HB2 1 85 ILE H . . 4.580 2.760 2.760 2.760 . 0 0 "[ ]" 1
210 1 69 PRO HA 1 71 GLN H 5.500 . 5.500 3.875 3.875 3.875 . 0 0 "[ ]" 1
211 1 69 PRO HB2 1 71 GLN H 5.500 . 5.500 2.907 2.907 2.907 . 0 0 "[ ]" 1
212 1 47 GLU HA 1 48 TYR H 4.390 . 4.390 3.428 3.428 3.428 . 0 0 "[ ]" 1
213 1 57 THR H 1 57 THR HB . . 4.390 3.526 3.526 3.526 . 0 0 "[ ]" 1
214 1 106 GLY HA2 1 107 TYR H . . 3.240 2.206 2.206 2.206 . 0 0 "[ ]" 1
215 1 62 LEU H 1 62 LEU HB3 . . 4.240 3.571 3.571 3.571 . 0 0 "[ ]" 1
216 1 125 TYR H 1 125 TYR HB3 . . 4.240 3.387 3.387 3.387 . 0 0 "[ ]" 1
217 1 122 ASP H 1 122 ASP HB2 . . 4.020 2.337 2.337 2.337 . 0 0 "[ ]" 1
218 1 20 GLY HA2 1 21 ALA H 4.580 . 4.580 2.924 2.924 2.924 . 0 0 "[ ]" 1
219 1 127 ILE HB 1 128 THR H . . 4.690 3.952 3.952 3.952 . 0 0 "[ ]" 1
220 1 32 ASP HB2 1 34 ALA H 4.170 . 4.170 4.077 4.077 4.077 . 0 0 "[ ]" 1
221 1 28 PRO HB3 1 30 VAL H . . 4.170 4.223 4.223 4.223 0.053 1 0 "[ ]" 1
222 1 28 PRO HB3 1 29 ALA H . . 4.390 3.467 3.467 3.467 . 0 0 "[ ]" 1
223 1 28 PRO HB2 1 30 VAL H . . 4.540 2.550 2.550 2.550 . 0 0 "[ ]" 1
224 1 12 ASP HA 1 15 GLU HB2 3.470 . 3.470 3.236 3.236 3.236 . 0 0 "[ ]" 1
225 1 101 SER HA 1 102 MET H 3.500 . 3.500 2.299 2.299 2.299 . 0 0 "[ ]" 1
226 1 18 ASP HA 1 19 THR H . . 4.610 2.203 2.203 2.203 . 0 0 "[ ]" 1
227 1 120 SER HB2 1 121 ALA H 5.500 . 5.500 3.902 3.902 3.902 . 0 0 "[ ]" 1
228 1 14 LEU HA 1 17 HIS HB2 5.500 . 5.500 4.664 4.664 4.664 . 0 0 "[ ]" 1
229 1 14 LEU HA 1 17 HIS HB3 5.500 . 5.500 5.527 5.527 5.527 0.027 1 0 "[ ]" 1
230 1 19 THR HB 1 20 GLY H 5.500 . 5.500 2.277 2.277 2.277 . 0 0 "[ ]" 1
231 1 35 ASP H 1 35 ASP HB3 4.350 . 4.350 2.594 2.594 2.594 . 0 0 "[ ]" 1
232 1 92 ILE HB 1 95 LEU H 5.500 . 5.500 3.011 3.011 3.011 . 0 0 "[ ]" 1
233 1 94 ALA HA 1 97 ASP HB2 5.500 . 5.500 3.139 3.139 3.139 . 0 0 "[ ]" 1
234 1 94 ALA HA 1 97 ASP HB3 5.020 . 5.020 2.650 2.650 2.650 . 0 0 "[ ]" 1
235 1 95 LEU HA 1 98 LEU H 4.350 . 4.350 3.376 3.376 3.376 . 0 0 "[ ]" 1
236 1 30 VAL HA 1 31 PHE H 3.170 . 3.170 2.806 2.806 2.806 . 0 0 "[ ]" 1
237 1 4 THR HA 1 5 GLU H 4.690 . 4.690 3.279 3.279 3.279 . 0 0 "[ ]" 1
238 1 16 LYS H 1 16 LYS HG3 5.500 . 5.500 2.315 2.315 2.315 . 0 0 "[ ]" 1
239 1 16 LYS H 1 16 LYS HG2 . . 4.800 3.568 3.568 3.568 . 0 0 "[ ]" 1
240 1 19 THR HB 1 80 TRP HZ2 5.500 . 5.500 3.186 3.186 3.186 . 0 0 "[ ]" 1
241 1 19 THR HB 1 80 TRP HH2 5.500 . 5.500 3.015 3.015 3.015 . 0 0 "[ ]" 1
242 1 22 THR HB 1 38 ALA HA 5.500 . 5.500 2.287 2.287 2.287 . 0 0 "[ ]" 1
243 1 24 PHE HB2 1 41 VAL H 5.500 . 5.500 4.233 4.233 4.233 . 0 0 "[ ]" 1
244 1 24 PHE HB3 1 40 ALA HA 5.500 . 5.500 4.302 4.302 4.302 . 0 0 "[ ]" 1
245 1 24 PHE HB2 1 40 ALA HA 5.500 . 5.500 2.833 2.833 2.833 . 0 0 "[ ]" 1
246 1 51 GLU HA 1 51 GLU HG3 . . 4.280 3.712 3.712 3.712 . 0 0 "[ ]" 1
247 1 52 GLU H 1 52 GLU HG2 5.500 . 5.500 3.564 3.564 3.564 . 0 0 "[ ]" 1
248 1 53 LEU HA 1 53 LEU HG 3.980 . 3.980 3.233 3.233 3.233 . 0 0 "[ ]" 1
249 1 44 THR H 1 61 GLU HB2 5.500 . 5.500 4.446 4.446 4.446 . 0 0 "[ ]" 1
250 1 61 GLU H 1 61 GLU HG2 5.500 . 5.500 4.262 4.262 4.262 . 0 0 "[ ]" 1
251 1 11 LEU H 1 11 LEU HG . . 4.690 4.504 4.504 4.504 . 0 0 "[ ]" 1
252 1 64 ILE HB 1 123 LEU H 5.500 . 5.500 4.971 4.971 4.971 . 0 0 "[ ]" 1
253 1 64 ILE HB 1 123 LEU HB3 5.500 . 5.500 4.615 4.615 4.615 . 0 0 "[ ]" 1
254 1 71 GLN H 1 71 GLN HG3 5.500 . 5.500 2.356 2.356 2.356 . 0 0 "[ ]" 1
255 1 72 VAL HB 1 73 PRO HD3 5.500 . 5.500 5.150 5.150 5.150 . 0 0 "[ ]" 1
256 1 73 PRO HG3 1 75 SER HB3 5.130 . 5.130 5.142 5.142 5.142 0.012 1 0 "[ ]" 1
257 1 72 VAL HA 1 73 PRO HD3 5.500 . 5.500 2.360 2.360 2.360 . 0 0 "[ ]" 1
258 1 76 GLU H 1 76 GLU HG2 5.500 . 5.500 3.597 3.597 3.597 . 0 0 "[ ]" 1
259 1 76 GLU H 1 76 GLU HG3 5.500 . 5.500 2.596 2.596 2.596 . 0 0 "[ ]" 1
260 1 84 ARG H 1 84 ARG HG3 5.500 . 5.500 3.979 3.979 3.979 . 0 0 "[ ]" 1
261 1 84 ARG H 1 84 ARG HG2 5.500 . 5.500 4.380 4.380 4.380 . 0 0 "[ ]" 1
262 1 86 TYR H 1 87 PRO HD3 5.500 . 5.500 2.967 2.967 2.967 . 0 0 "[ ]" 1
263 1 86 TYR H 1 87 PRO HD2 5.500 . 5.500 2.627 2.627 2.627 . 0 0 "[ ]" 1
264 1 87 PRO HD3 1 88 VAL H 5.500 . 5.500 4.118 4.118 4.118 . 0 0 "[ ]" 1
265 1 104 ALA HA 1 125 TYR QE 5.500 . 5.500 2.497 2.497 2.497 . 0 0 "[ ]" 1
266 1 110 ARG H 1 110 ARG HG2 5.500 . 5.500 4.221 4.221 4.221 . 0 0 "[ ]" 1
267 1 64 ILE H 1 123 LEU HB2 5.500 . 5.500 4.755 4.755 4.755 . 0 0 "[ ]" 1
268 1 107 TYR QD 1 123 LEU HB2 5.500 . 5.500 3.370 3.370 3.370 . 0 0 "[ ]" 1
269 1 106 GLY H 1 124 THR HB 5.500 . 5.500 3.506 3.506 3.506 . 0 0 "[ ]" 1
270 1 9 ALA HA 1 58 TRP HH2 5.500 . 5.500 5.505 5.505 5.505 0.005 1 0 "[ ]" 1
271 1 92 ILE H 1 93 PRO HD3 5.500 . 5.500 4.349 4.349 4.349 . 0 0 "[ ]" 1
272 1 24 PHE QD 1 28 PRO HG2 5.500 . 5.500 4.698 4.698 4.698 . 0 0 "[ ]" 1
273 1 24 PHE QD 1 28 PRO HG3 5.500 . 5.500 3.370 3.370 3.370 . 0 0 "[ ]" 1
274 1 27 ARG HA 1 28 PRO HG2 5.500 . 5.500 4.294 4.294 4.294 . 0 0 "[ ]" 1
275 1 27 ARG HA 1 28 PRO HG3 5.500 . 5.500 4.333 4.333 4.333 . 0 0 "[ ]" 1
276 1 59 GLN HB3 1 59 GLN HE22 5.500 . 5.500 4.636 4.636 4.636 . 0 0 "[ ]" 1
277 1 59 GLN H 1 59 GLN HG2 5.500 . 5.500 2.594 2.594 2.594 . 0 0 "[ ]" 1
278 1 62 LEU H 1 62 LEU HG 5.500 . 5.500 4.404 4.404 4.404 . 0 0 "[ ]" 1
279 1 42 TYR H 1 63 HIS HB2 5.500 . 5.500 5.187 5.187 5.187 . 0 0 "[ ]" 1
280 1 42 TYR H 1 63 HIS HB3 5.500 . 5.500 3.658 3.658 3.658 . 0 0 "[ ]" 1
281 1 16 LYS H 1 16 LYS HD2 5.500 . 5.500 3.875 3.875 3.875 . 0 0 "[ ]" 1
282 1 16 LYS HA 1 16 LYS HD2 5.500 . 5.500 4.578 4.578 4.578 . 0 0 "[ ]" 1
283 1 65 GLU H 1 65 GLU HG2 5.500 . 5.500 3.899 3.899 3.899 . 0 0 "[ ]" 1
284 1 66 VAL HB 1 80 TRP HE3 5.500 . 5.500 4.378 4.378 4.378 . 0 0 "[ ]" 1
285 1 73 PRO HG3 1 76 GLU H 5.500 . 5.500 4.469 4.469 4.469 . 0 0 "[ ]" 1
286 1 73 PRO HD3 1 76 GLU H 5.500 . 5.500 5.435 5.435 5.435 . 0 0 "[ ]" 1
287 1 93 PRO HD2 1 94 ALA H 5.500 . 5.500 2.757 2.757 2.757 . 0 0 "[ ]" 1
288 1 17 HIS HD2 1 88 VAL HA 5.500 . 5.500 5.289 5.289 5.289 . 0 0 "[ ]" 1
289 1 87 PRO HD2 1 88 VAL H 5.500 . 5.500 2.913 2.913 2.913 . 0 0 "[ ]" 1
290 1 83 SER HA 1 87 PRO HD2 5.500 . 5.500 3.989 3.989 3.989 . 0 0 "[ ]" 1
291 1 36 PHE QD 1 67 PHE HB2 5.500 . 5.500 5.161 5.161 5.161 . 0 0 "[ ]" 1
292 1 82 GLU HG3 1 107 TYR QE 5.500 . 5.500 4.221 4.221 4.221 . 0 0 "[ ]" 1
293 1 104 ALA HA 1 125 TYR HB2 5.500 . 5.500 5.606 5.606 5.606 0.106 1 0 "[ ]" 1
294 1 111 ARG H 1 111 ARG HG3 5.500 . 5.500 5.103 5.103 5.103 . 0 0 "[ ]" 1
295 1 102 MET HG2 1 125 TYR QE 5.500 . 5.500 2.283 2.283 2.283 . 0 0 "[ ]" 1
296 1 80 TRP HE3 1 84 ARG HB2 5.500 . 5.500 3.162 3.162 3.162 . 0 0 "[ ]" 1
297 1 27 ARG HA 1 28 PRO HD3 5.500 . 5.500 2.248 2.248 2.248 . 0 0 "[ ]" 1
298 1 27 ARG HB2 1 67 PHE HZ 5.500 . 5.500 3.024 3.024 3.024 . 0 0 "[ ]" 1
299 1 110 ARG HB3 1 120 SER HB3 5.500 . 5.500 5.575 5.575 5.575 0.075 1 0 "[ ]" 1
300 1 28 PRO HD3 1 67 PHE HZ 5.500 . 5.500 4.749 4.749 4.749 . 0 0 "[ ]" 1
301 1 27 ARG HA 1 28 PRO HD2 5.500 . 5.500 2.150 2.150 2.150 . 0 0 "[ ]" 1
302 1 81 MET HB2 1 109 TYR QE 5.500 . 5.500 5.378 5.378 5.378 . 0 0 "[ ]" 1
303 1 62 LEU HB2 1 125 TYR HB3 5.500 . 5.500 2.886 2.886 2.886 . 0 0 "[ ]" 1
304 1 111 ARG HG2 1 119 SER HB3 5.500 . 5.500 5.563 5.563 5.563 0.063 1 0 "[ ]" 1
305 1 111 ARG HG2 1 119 SER HB2 5.500 . 5.500 5.429 5.429 5.429 . 0 0 "[ ]" 1
306 1 65 GLU HB2 1 122 ASP HA 5.500 . 5.500 5.082 5.082 5.082 . 0 0 "[ ]" 1
307 1 67 PHE QD 1 120 SER HB2 5.500 . 5.500 3.517 3.517 3.517 . 0 0 "[ ]" 1
308 1 15 GLU HA 1 23 PHE QE 5.500 . 5.500 4.634 4.634 4.634 . 0 0 "[ ]" 1
309 1 8 ALA MB 1 9 ALA H 4.320 . 4.320 2.451 2.451 2.451 . 0 0 "[ ]" 1
310 1 9 ALA MB 1 10 VAL H . . 3.980 2.309 2.309 2.309 . 0 0 "[ ]" 1
311 1 10 VAL MG2 1 41 VAL HA 5.500 . 5.500 4.596 4.596 4.596 . 0 0 "[ ]" 1
312 1 46 ALA H 1 46 ALA MB 3.540 . 3.540 2.394 2.394 2.394 . 0 0 "[ ]" 1
313 1 13 ALA H 1 13 ALA MB 3.500 . 3.500 2.207 2.207 2.207 . 0 0 "[ ]" 1
314 1 10 VAL HA 1 13 ALA MB . . 3.980 2.659 2.659 2.659 . 0 0 "[ ]" 1
315 1 17 HIS HB2 1 88 VAL MG1 5.390 . 5.390 3.501 3.501 3.501 . 0 0 "[ ]" 1
316 1 19 THR MG 1 20 GLY H 5.500 . 5.500 3.648 3.648 3.648 . 0 0 "[ ]" 1
317 1 19 THR MG 1 80 TRP HZ3 5.200 . 5.200 5.343 5.343 5.343 0.143 1 0 "[ ]" 1
318 1 21 ALA MB 1 80 TRP HH2 3.980 . 3.980 3.984 3.984 3.984 0.004 1 0 "[ ]" 1
319 1 21 ALA MB 1 38 ALA HA . . 5.090 3.400 3.400 3.400 . 0 0 "[ ]" 1
320 1 22 THR HB 1 38 ALA MB 5.500 . 5.500 2.238 2.238 2.238 . 0 0 "[ ]" 1
321 1 66 VAL MG2 1 67 PHE H 5.500 . 5.500 3.911 3.911 3.911 . 0 0 "[ ]" 1
322 1 22 THR MG 1 39 VAL H . . 4.280 3.968 3.968 3.968 . 0 0 "[ ]" 1
323 1 22 THR MG 1 23 PHE H 4.210 . 4.210 2.688 2.688 2.688 . 0 0 "[ ]" 1
324 1 39 VAL MG1 1 80 TRP HZ3 3.840 . 3.840 3.323 3.323 3.323 . 0 0 "[ ]" 1
325 1 22 THR MG 1 38 ALA HA . . 5.200 3.809 3.809 3.809 . 0 0 "[ ]" 1
326 1 14 LEU MD1 1 23 PHE HB3 4.060 . 4.060 2.514 2.514 2.514 . 0 0 "[ ]" 1
327 1 30 VAL MG2 1 31 PHE H . . 5.060 2.675 2.675 2.675 . 0 0 "[ ]" 1
328 1 30 VAL H 1 30 VAL MG2 . . 3.980 2.115 2.115 2.115 . 0 0 "[ ]" 1
329 1 38 ALA MB 1 67 PHE HB2 . . 3.800 2.615 2.615 2.615 . 0 0 "[ ]" 1
330 1 38 ALA MB 1 67 PHE H . . 5.460 3.851 3.851 3.851 . 0 0 "[ ]" 1
331 1 38 ALA MB 1 39 VAL H . . 4.390 2.493 2.493 2.493 . 0 0 "[ ]" 1
332 1 22 THR H 1 38 ALA MB 5.500 . 5.500 4.229 4.229 4.229 . 0 0 "[ ]" 1
333 1 36 PHE QE 1 38 ALA MB 4.950 . 4.950 2.185 2.185 2.185 . 0 0 "[ ]" 1
334 1 38 ALA MB 1 67 PHE QD 4.060 . 4.060 2.055 2.055 2.055 . 0 0 "[ ]" 1
335 1 38 ALA MB 1 67 PHE HB3 4.610 . 4.610 3.980 3.980 3.980 . 0 0 "[ ]" 1
336 1 126 VAL H 1 126 VAL MG2 4.280 . 4.280 2.530 2.530 2.530 . 0 0 "[ ]" 1
337 1 40 ALA MB 1 65 GLU H 5.500 . 5.500 3.432 3.432 3.432 . 0 0 "[ ]" 1
338 1 40 ALA MB 1 41 VAL H 5.280 . 5.280 2.781 2.781 2.781 . 0 0 "[ ]" 1
339 1 26 GLY H 1 40 ALA MB 5.500 . 5.500 4.052 4.052 4.052 . 0 0 "[ ]" 1
340 1 40 ALA MB 1 67 PHE QE 4.430 . 4.430 1.951 1.951 1.951 . 0 0 "[ ]" 1
341 1 57 THR MG 1 58 TRP H 4.320 . 4.320 3.530 3.530 3.530 . 0 0 "[ ]" 1
342 1 43 LEU HA 1 62 LEU MD1 4.950 . 4.950 3.956 3.956 3.956 . 0 0 "[ ]" 1
343 1 43 LEU MD1 1 44 THR H 5.500 . 5.500 4.622 4.622 4.622 . 0 0 "[ ]" 1
344 1 43 LEU H 1 43 LEU MD1 5.500 . 5.500 2.589 2.589 2.589 . 0 0 "[ ]" 1
345 1 44 THR MG 1 45 GLY H 5.500 . 5.500 3.518 3.518 3.518 . 0 0 "[ ]" 1
346 1 46 ALA MB 1 47 GLU H 5.500 . 5.500 2.899 2.899 2.899 . 0 0 "[ ]" 1
347 1 53 LEU H 1 53 LEU MD1 5.500 . 5.500 4.029 4.029 4.029 . 0 0 "[ ]" 1
348 1 61 GLU HB3 1 124 THR MG . . 4.910 4.247 4.247 4.247 . 0 0 "[ ]" 1
349 1 61 GLU HG3 1 124 THR MG 5.240 . 5.240 2.100 2.100 2.100 . 0 0 "[ ]" 1
350 1 61 GLU HG2 1 124 THR MG . . 4.830 2.302 2.302 2.302 . 0 0 "[ ]" 1
351 1 62 LEU MD1 1 63 HIS H 5.500 . 5.500 4.460 4.460 4.460 . 0 0 "[ ]" 1
352 1 61 GLU HA 1 124 THR MG 5.500 . 5.500 4.005 4.005 4.005 . 0 0 "[ ]" 1
353 1 64 ILE MG 1 65 GLU H 5.500 . 5.500 3.812 3.812 3.812 . 0 0 "[ ]" 1
354 1 64 ILE MG 1 123 LEU H 5.500 . 5.500 5.171 5.171 5.171 . 0 0 "[ ]" 1
355 1 66 VAL MG1 1 67 PHE H 5.500 . 5.500 2.520 2.520 2.520 . 0 0 "[ ]" 1
356 1 68 LEU MD1 1 80 TRP HB3 5.500 . 5.500 3.028 3.028 3.028 . 0 0 "[ ]" 1
357 1 70 ALA MB 1 118 TRP H 5.500 . 5.500 4.393 4.393 4.393 . 0 0 "[ ]" 1
358 1 70 ALA MB 1 118 TRP HA 5.500 . 5.500 1.935 1.935 1.935 . 0 0 "[ ]" 1
359 1 76 GLU HA 1 79 ALA MB 3.840 . 3.840 2.476 2.476 2.476 . 0 0 "[ ]" 1
360 1 77 LEU MD1 1 120 SER HA . . 4.800 3.061 3.061 3.061 . 0 0 "[ ]" 1
361 1 77 LEU HA 1 77 LEU MD1 4.280 . 4.280 2.204 2.204 2.204 . 0 0 "[ ]" 1
362 1 79 ALA MB 1 80 TRP H 3.060 . 3.060 2.442 2.442 2.442 . 0 0 "[ ]" 1
363 1 66 VAL MG1 1 81 MET HA 4.720 . 4.720 4.415 4.415 4.415 . 0 0 "[ ]" 1
364 1 85 ILE HA 1 88 VAL MG1 5.500 . 5.500 3.760 3.760 3.760 . 0 0 "[ ]" 1
365 1 85 ILE MG 1 86 TYR H . . 4.800 3.221 3.221 3.221 . 0 0 "[ ]" 1
366 1 85 ILE MG 1 125 TYR QD 5.500 . 5.500 4.819 4.819 4.819 . 0 0 "[ ]" 1
367 1 85 ILE H 1 85 ILE MD . . 4.760 2.110 2.110 2.110 . 0 0 "[ ]" 1
368 1 81 MET HA 1 85 ILE MD 5.500 . 5.500 1.935 1.935 1.935 . 0 0 "[ ]" 1
369 1 104 ALA MB 1 125 TYR QE . . 4.720 2.985 2.985 2.985 . 0 0 "[ ]" 1
370 1 105 SER HB3 1 124 THR MG 5.500 . 5.500 3.358 3.358 3.358 . 0 0 "[ ]" 1
371 1 117 LEU H 1 117 LEU MD1 5.500 . 5.500 4.164 4.164 4.164 . 0 0 "[ ]" 1
372 1 121 ALA MB 1 122 ASP H 4.720 . 4.720 3.192 3.192 3.192 . 0 0 "[ ]" 1
373 1 66 VAL H 1 121 ALA MB 5.500 . 5.500 3.267 3.267 3.267 . 0 0 "[ ]" 1
374 1 108 ASP H 1 121 ALA MB 5.500 . 5.500 5.041 5.041 5.041 . 0 0 "[ ]" 1
375 1 109 TYR QD 1 121 ALA MB 4.650 . 4.650 2.483 2.483 2.483 . 0 0 "[ ]" 1
376 1 109 TYR QE 1 121 ALA MB 4.460 . 4.460 2.395 2.395 2.395 . 0 0 "[ ]" 1
377 1 109 TYR HA 1 121 ALA MB 5.500 . 5.500 3.919 3.919 3.919 . 0 0 "[ ]" 1
378 1 62 LEU H 1 124 THR MG 5.430 . 5.430 3.977 3.977 3.977 . 0 0 "[ ]" 1
379 1 124 THR MG 1 125 TYR H 4.690 . 4.690 2.664 2.664 2.664 . 0 0 "[ ]" 1
380 1 106 GLY H 1 124 THR MG 5.500 . 5.500 4.127 4.127 4.127 . 0 0 "[ ]" 1
381 1 68 LEU MD1 1 77 LEU HA 5.500 . 5.500 2.160 2.160 2.160 . 0 0 "[ ]" 1
382 1 99 ILE MG 1 100 THR H . . 5.460 3.573 3.573 3.573 . 0 0 "[ ]" 1
383 1 72 VAL H 1 72 VAL MG1 4.060 . 4.060 3.734 3.734 3.734 . 0 0 "[ ]" 1
384 1 72 VAL MG1 1 77 LEU HA 5.500 . 5.500 3.165 3.165 3.165 . 0 0 "[ ]" 1
385 1 28 PRO HA 1 29 ALA MB 5.500 . 5.500 3.890 3.890 3.890 . 0 0 "[ ]" 1
386 1 61 GLU HG2 1 126 VAL MG2 4.950 . 4.950 3.975 3.975 3.975 . 0 0 "[ ]" 1
387 1 100 THR MG 1 101 SER H . . 4.240 3.504 3.504 3.504 . 0 0 "[ ]" 1
388 1 13 ALA MB 1 91 ASP HB2 5.500 . 5.500 3.621 3.621 3.621 . 0 0 "[ ]" 1
389 1 13 ALA MB 1 91 ASP HB3 5.500 . 5.500 2.207 2.207 2.207 . 0 0 "[ ]" 1
390 1 14 LEU H 1 92 ILE MD 5.500 . 5.500 5.067 5.067 5.067 . 0 0 "[ ]" 1
391 1 58 TRP HH2 1 92 ILE MD 5.500 . 5.500 3.563 3.563 3.563 . 0 0 "[ ]" 1
392 1 107 TYR QE 1 123 LEU MD1 3.320 . 3.320 2.290 2.290 2.290 . 0 0 "[ ]" 1
393 1 86 TYR QD 1 89 MET ME 4.760 . 4.760 3.552 3.552 3.552 . 0 0 "[ ]" 1
394 1 89 MET H 1 89 MET ME 5.500 . 5.500 3.747 3.747 3.747 . 0 0 "[ ]" 1
395 1 89 MET ME 1 125 TYR HB2 . . 4.950 3.084 3.084 3.084 . 0 0 "[ ]" 1
396 1 66 VAL MG1 1 77 LEU HA 5.500 . 5.500 4.443 4.443 4.443 . 0 0 "[ ]" 1
397 1 66 VAL MG1 1 80 TRP HB2 5.500 . 5.500 4.209 4.209 4.209 . 0 0 "[ ]" 1
398 1 66 VAL MG1 1 81 MET ME 4.430 . 4.430 4.448 4.448 4.448 0.018 1 0 "[ ]" 1
399 1 95 LEU MD1 1 96 SER H 5.500 . 5.500 4.939 4.939 4.939 . 0 0 "[ ]" 1
400 1 95 LEU H 1 95 LEU MD1 5.020 . 5.020 3.978 3.978 3.978 . 0 0 "[ ]" 1
401 1 95 LEU HB2 1 95 LEU MD1 3.610 . 3.610 2.501 2.501 2.501 . 0 0 "[ ]" 1
402 1 19 THR HB 1 39 VAL MG1 5.500 . 5.500 4.073 4.073 4.073 . 0 0 "[ ]" 1
403 1 10 VAL MG1 1 11 LEU H 4.650 . 4.650 2.218 2.218 2.218 . 0 0 "[ ]" 1
404 1 39 VAL MG2 1 40 ALA H 5.500 . 5.500 2.416 2.416 2.416 . 0 0 "[ ]" 1
405 1 23 PHE QE 1 39 VAL MG2 4.210 . 4.210 3.939 3.939 3.939 . 0 0 "[ ]" 1
406 1 9 ALA HA 1 92 ILE MG 5.500 . 5.500 3.691 3.691 3.691 . 0 0 "[ ]" 1
407 1 9 ALA HA 1 92 ILE MD 5.240 . 5.240 4.897 4.897 4.897 . 0 0 "[ ]" 1
408 1 95 LEU HA 1 99 ILE MG 5.090 . 5.090 4.741 4.741 4.741 . 0 0 "[ ]" 1
409 1 68 LEU MD1 1 81 MET H 5.500 . 5.500 4.854 4.854 4.854 . 0 0 "[ ]" 1
410 1 68 LEU MD1 1 80 TRP HE1 5.500 . 5.500 3.844 3.844 3.844 . 0 0 "[ ]" 1
411 1 69 PRO HA 1 70 ALA MB 5.500 . 5.500 4.026 4.026 4.026 . 0 0 "[ ]" 1
412 1 70 ALA MB 1 119 SER H 5.500 . 5.500 3.971 3.971 3.971 . 0 0 "[ ]" 1
413 1 81 MET ME 1 123 LEU H 5.090 . 5.090 2.934 2.934 2.934 . 0 0 "[ ]" 1
414 1 66 VAL H 1 81 MET ME 5.500 . 5.500 3.319 3.319 3.319 . 0 0 "[ ]" 1
415 1 81 MET ME 1 121 ALA H . . 4.950 4.513 4.513 4.513 . 0 0 "[ ]" 1
416 1 65 GLU HA 1 81 MET ME 5.500 . 5.500 3.561 3.561 3.561 . 0 0 "[ ]" 1
417 1 81 MET ME 1 121 ALA MB . . 3.580 2.546 2.546 2.546 . 0 0 "[ ]" 1
418 1 14 LEU MD1 1 41 VAL H 5.500 . 5.500 4.027 4.027 4.027 . 0 0 "[ ]" 1
419 1 14 LEU MD1 1 23 PHE QD 4.650 . 4.650 2.304 2.304 2.304 . 0 0 "[ ]" 1
420 1 14 LEU MD1 1 23 PHE HA 5.500 . 5.500 4.071 4.071 4.071 . 0 0 "[ ]" 1
421 1 115 ALA MB 1 116 GLY H 4.650 . 4.650 2.163 2.163 2.163 . 0 0 "[ ]" 1
422 1 70 ALA MB 1 118 TRP HB3 5.500 . 5.500 3.596 3.596 3.596 . 0 0 "[ ]" 1
423 1 38 ALA H 1 68 LEU MD1 5.500 . 5.500 5.526 5.526 5.526 0.026 1 0 "[ ]" 1
424 1 72 VAL MG1 1 76 GLU H 5.500 . 5.500 3.947 3.947 3.947 . 0 0 "[ ]" 1
425 1 72 VAL MG2 1 76 GLU HB3 5.390 . 5.390 4.352 4.352 4.352 . 0 0 "[ ]" 1
426 1 81 MET ME 1 109 TYR QE 4.690 . 4.690 4.747 4.747 4.747 0.057 1 0 "[ ]" 1
427 1 64 ILE H 1 64 ILE MD 5.500 . 5.500 1.791 1.791 1.791 0.009 1 0 "[ ]" 1
428 1 81 MET ME 1 85 ILE MD 4.460 . 4.460 3.137 3.137 3.137 . 0 0 "[ ]" 1
429 1 68 LEU H 1 77 LEU MD1 5.500 . 5.500 3.677 3.677 3.677 . 0 0 "[ ]" 1
430 1 77 LEU MD1 1 121 ALA H . . 4.610 2.708 2.708 2.708 . 0 0 "[ ]" 1
431 1 77 LEU MD1 1 119 SER HB3 5.500 . 5.500 3.379 3.379 3.379 . 0 0 "[ ]" 1
432 1 94 ALA MB 1 95 LEU H 4.350 . 4.350 2.641 2.641 2.641 . 0 0 "[ ]" 1
433 1 98 LEU H 1 98 LEU MD1 4.950 . 4.950 3.888 3.888 3.888 . 0 0 "[ ]" 1
434 1 98 LEU MD1 1 99 ILE H 5.500 . 5.500 4.763 4.763 4.763 . 0 0 "[ ]" 1
435 1 98 LEU HA 1 98 LEU MD1 . . 3.320 2.063 2.063 2.063 . 0 0 "[ ]" 1
436 1 98 LEU HB2 1 98 LEU MD1 3.650 . 3.650 3.197 3.197 3.197 . 0 0 "[ ]" 1
437 1 98 LEU HB3 1 98 LEU MD1 3.500 . 3.500 2.342 2.342 2.342 . 0 0 "[ ]" 1
438 1 23 PHE QE 1 41 VAL MG1 4.390 . 4.390 4.446 4.446 4.446 0.056 1 0 "[ ]" 1
439 1 63 HIS HA 1 124 THR MG 5.500 . 5.500 3.575 3.575 3.575 . 0 0 "[ ]" 1
440 1 27 ARG HA 1 40 ALA MB 5.500 . 5.500 2.900 2.900 2.900 . 0 0 "[ ]" 1
441 1 66 VAL MG1 1 68 LEU MD1 4.280 . 4.280 2.770 2.770 2.770 . 0 0 "[ ]" 1
442 1 39 VAL MG1 1 40 ALA H 5.500 . 5.500 3.942 3.942 3.942 . 0 0 "[ ]" 1
443 1 77 LEU MD1 1 120 SER H 5.500 . 5.500 4.396 4.396 4.396 . 0 0 "[ ]" 1
444 1 77 LEU MD1 1 119 SER HB2 5.500 . 5.500 3.826 3.826 3.826 . 0 0 "[ ]" 1
445 1 77 LEU MD1 1 109 TYR QD 4.320 . 4.320 4.138 4.138 4.138 . 0 0 "[ ]" 1
446 1 77 LEU HB3 1 77 LEU MD1 3.540 . 3.540 3.195 3.195 3.195 . 0 0 "[ ]" 1
447 1 123 LEU MD1 1 125 TYR QD 5.170 . 5.170 3.740 3.740 3.740 . 0 0 "[ ]" 1
448 1 88 VAL MG1 1 89 MET H 5.500 . 5.500 3.165 3.165 3.165 . 0 0 "[ ]" 1
449 1 17 HIS HB3 1 88 VAL MG1 5.500 . 5.500 4.315 4.315 4.315 . 0 0 "[ ]" 1
450 1 34 ALA MB 1 35 ASP H . . 4.320 3.223 3.223 3.223 . 0 0 "[ ]" 1
451 1 89 MET HA 1 92 ILE MD . . 3.130 2.779 2.779 2.779 . 0 0 "[ ]" 1
452 1 99 ILE MD 1 101 SER H 5.500 . 5.500 3.861 3.861 3.861 . 0 0 "[ ]" 1
453 1 99 ILE MD 1 102 MET H 5.500 . 5.500 3.882 3.882 3.882 . 0 0 "[ ]" 1
454 1 99 ILE MD 1 102 MET HA 5.500 . 5.500 1.816 1.816 1.816 . 0 0 "[ ]" 1
455 1 40 ALA MB 1 65 GLU HB2 5.500 . 5.500 2.527 2.527 2.527 . 0 0 "[ ]" 1
456 1 13 ALA MB 1 92 ILE MG 3.610 . 3.610 3.675 3.675 3.675 0.065 1 0 "[ ]" 1
457 1 14 LEU HB3 1 88 VAL MG1 5.500 . 5.500 4.314 4.314 4.314 . 0 0 "[ ]" 1
458 1 89 MET ME 1 95 LEU MD1 . . 3.500 3.741 3.741 3.741 0.241 1 0 "[ ]" 1
459 1 70 ALA MB 1 119 SER HB3 5.500 . 5.500 5.600 5.600 5.600 0.100 1 0 "[ ]" 1
460 1 72 VAL MG1 1 119 SER HB3 . . 4.090 4.263 4.263 4.263 0.173 1 0 "[ ]" 1
461 1 11 LEU HA 1 14 LEU MD1 5.020 . 5.020 2.713 2.713 2.713 . 0 0 "[ ]" 1
462 1 14 LEU MD1 1 23 PHE HB2 5.460 . 5.460 3.771 3.771 3.771 . 0 0 "[ ]" 1
463 1 28 PRO HD3 1 40 ALA MB 5.500 . 5.500 3.508 3.508 3.508 . 0 0 "[ ]" 1
464 1 28 PRO HD2 1 40 ALA MB 5.460 . 5.460 3.755 3.755 3.755 . 0 0 "[ ]" 1
465 1 77 LEU HB3 1 121 ALA MB 3.760 . 3.760 4.020 4.020 4.020 0.260 1 0 "[ ]" 1
466 1 6 LEU MD1 1 43 LEU MD1 4.060 . 4.060 3.077 3.077 3.077 . 0 0 "[ ]" 1
467 1 66 VAL MG1 1 80 TRP HE3 5.500 . 5.500 2.832 2.832 2.832 . 0 0 "[ ]" 1
468 1 66 VAL MG1 1 80 TRP HZ3 5.500 . 5.500 3.412 3.412 3.412 . 0 0 "[ ]" 1
469 1 14 LEU MD1 1 24 PHE H 5.500 . 5.500 4.339 4.339 4.339 . 0 0 "[ ]" 1
470 1 24 PHE HB2 1 40 ALA MB 5.500 . 5.500 1.882 1.882 1.882 . 0 0 "[ ]" 1
471 1 89 MET ME 1 102 MET HB2 3.540 . 3.540 3.317 3.317 3.317 . 0 0 "[ ]" 1
472 1 43 LEU HB3 1 62 LEU MD1 . . 2.950 3.219 3.219 3.219 0.269 1 0 "[ ]" 1
473 1 85 ILE MG 1 107 TYR QE 5.500 . 5.500 5.106 5.106 5.106 . 0 0 "[ ]" 1
474 1 64 ILE MD 1 89 MET HB3 5.500 . 5.500 5.511 5.511 5.511 0.011 1 0 "[ ]" 1
475 1 95 LEU MD1 1 125 TYR HB3 5.430 . 5.430 4.640 4.640 4.640 . 0 0 "[ ]" 1
476 1 88 VAL MG2 1 89 MET H 4.280 . 4.280 3.884 3.884 3.884 . 0 0 "[ ]" 1
477 1 88 VAL H 1 88 VAL MG2 4.690 . 4.690 2.311 2.311 2.311 . 0 0 "[ ]" 1
478 1 17 HIS HB3 1 88 VAL MG2 5.500 . 5.500 2.338 2.338 2.338 . 0 0 "[ ]" 1
479 1 14 LEU HB2 1 88 VAL MG2 4.720 . 4.720 4.587 4.587 4.587 . 0 0 "[ ]" 1
480 1 14 LEU HA 1 88 VAL MG2 4.690 . 4.690 2.918 2.918 2.918 . 0 0 "[ ]" 1
481 1 16 LYS H 1 88 VAL MG2 5.500 . 5.500 5.289 5.289 5.289 . 0 0 "[ ]" 1
482 1 77 LEU HA 1 121 ALA MB 5.500 . 5.500 4.469 4.469 4.469 . 0 0 "[ ]" 1
483 1 77 LEU HG 1 121 ALA MB 4.540 . 4.540 1.966 1.966 1.966 . 0 0 "[ ]" 1
484 1 66 VAL MG1 1 121 ALA MB 4.800 . 4.800 3.972 3.972 3.972 . 0 0 "[ ]" 1
485 1 77 LEU HB2 1 121 ALA MB 5.350 . 5.350 4.235 4.235 4.235 . 0 0 "[ ]" 1
486 1 62 LEU H 1 127 ILE MD 5.500 . 5.500 4.507 4.507 4.507 . 0 0 "[ ]" 1
487 1 95 LEU HA 1 127 ILE MD 5.320 . 5.320 4.545 4.545 4.545 . 0 0 "[ ]" 1
488 1 99 ILE H 1 99 ILE MG 4.760 . 4.760 3.095 3.095 3.095 . 0 0 "[ ]" 1
489 1 72 VAL MG1 1 77 LEU H 5.500 . 5.500 2.772 2.772 2.772 . 0 0 "[ ]" 1
490 1 103 VAL HA 1 104 ALA MB 5.500 . 5.500 3.867 3.867 3.867 . 0 0 "[ ]" 1
491 1 104 ALA H 1 104 ALA MB 3.390 . 3.390 2.250 2.250 2.250 . 0 0 "[ ]" 1
492 1 104 ALA HA 1 123 LEU MD1 5.390 . 5.390 5.558 5.558 5.558 0.168 1 0 "[ ]" 1
493 1 6 LEU H 1 6 LEU MD1 5.500 . 5.500 3.212 3.212 3.212 . 0 0 "[ ]" 1
494 1 6 LEU MD1 1 42 TYR QD 5.500 . 5.500 5.553 5.553 5.553 0.053 1 0 "[ ]" 1
495 1 6 LEU MD1 1 42 TYR QE 5.500 . 5.500 5.554 5.554 5.554 0.054 1 0 "[ ]" 1
496 1 22 THR MG 1 24 PHE QD 3.800 . 3.800 3.687 3.687 3.687 . 0 0 "[ ]" 1
497 1 86 TYR QE 1 123 LEU MD1 . . 4.090 2.635 2.635 2.635 . 0 0 "[ ]" 1
498 1 6 LEU HB2 1 10 VAL MG1 3.100 . 3.100 3.484 3.484 3.484 0.384 1 0 "[ ]" 1
499 1 6 LEU MD1 1 10 VAL MG1 3.350 . 3.350 3.242 3.242 3.242 . 0 0 "[ ]" 1
500 1 64 ILE MD 1 89 MET ME 3.580 . 3.580 3.046 3.046 3.046 . 0 0 "[ ]" 1
501 1 10 VAL MG2 1 62 LEU HG 3.390 . 3.390 3.463 3.463 3.463 0.073 1 0 "[ ]" 1
502 1 10 VAL HA 1 92 ILE MD 4.170 . 4.170 2.295 2.295 2.295 . 0 0 "[ ]" 1
503 1 92 ILE HB 1 92 ILE MD 3.320 . 3.320 2.485 2.485 2.485 . 0 0 "[ ]" 1
504 1 89 MET ME 1 123 LEU MD1 3.020 . 3.020 3.111 3.111 3.111 0.091 1 0 "[ ]" 1
505 1 68 LEU HB3 1 77 LEU MD1 4.540 . 4.540 3.717 3.717 3.717 . 0 0 "[ ]" 1
506 1 81 MET HB3 1 85 ILE MD 5.500 . 5.500 3.775 3.775 3.775 . 0 0 "[ ]" 1
507 1 110 ARG H 1 121 ALA MB 5.500 . 5.500 4.659 4.659 4.659 . 0 0 "[ ]" 1
508 1 28 PRO HG3 1 40 ALA MB 5.500 . 5.500 4.957 4.957 4.957 . 0 0 "[ ]" 1
509 1 28 PRO HG3 1 30 VAL MG2 5.500 . 5.500 2.954 2.954 2.954 . 0 0 "[ ]" 1
510 1 103 VAL MG1 1 125 TYR QD 5.200 . 5.200 4.330 4.330 4.330 . 0 0 "[ ]" 1
511 1 10 VAL HA 1 92 ILE MG 5.500 . 5.500 3.874 3.874 3.874 . 0 0 "[ ]" 1
512 1 24 PHE H 1 40 ALA MB 5.500 . 5.500 3.183 3.183 3.183 . 0 0 "[ ]" 1
513 1 24 PHE QD 1 40 ALA MB 5.500 . 5.500 2.562 2.562 2.562 . 0 0 "[ ]" 1
514 1 89 MET HA 1 89 MET ME 5.500 . 5.500 4.390 4.390 4.390 . 0 0 "[ ]" 1
515 1 123 LEU MD1 1 124 THR H 5.500 . 5.500 4.653 4.653 4.653 . 0 0 "[ ]" 1
516 1 81 MET ME 1 123 LEU MD1 4.320 . 4.320 2.418 2.418 2.418 . 0 0 "[ ]" 1
517 1 22 THR MG 1 38 ALA MB 4.760 . 4.760 2.560 2.560 2.560 . 0 0 "[ ]" 1
518 1 99 ILE MD 1 101 SER HA 5.200 . 5.200 4.542 4.542 4.542 . 0 0 "[ ]" 1
519 1 103 VAL H 1 127 ILE MG 5.500 . 5.500 4.510 4.510 4.510 . 0 0 "[ ]" 1
520 1 60 ALA H 1 127 ILE MG 5.500 . 5.500 3.845 3.845 3.845 . 0 0 "[ ]" 1
521 1 102 MET HA 1 127 ILE MG 5.500 . 5.500 4.383 4.383 4.383 . 0 0 "[ ]" 1
522 1 99 ILE MD 1 102 MET HB2 3.760 . 3.760 3.491 3.491 3.491 . 0 0 "[ ]" 1
523 1 61 GLU H 1 126 VAL MG2 5.500 . 5.500 5.093 5.093 5.093 . 0 0 "[ ]" 1
524 1 66 VAL MG1 1 85 ILE MD 4.580 . 4.580 3.781 3.781 3.781 . 0 0 "[ ]" 1
525 1 95 LEU HA 1 95 LEU MD1 . . 4.430 3.796 3.796 3.796 . 0 0 "[ ]" 1
526 1 19 THR MG 1 80 TRP HZ2 3.910 . 3.910 2.539 2.539 2.539 . 0 0 "[ ]" 1
527 1 79 ALA MB 1 80 TRP HA 5.500 . 5.500 3.753 3.753 3.753 . 0 0 "[ ]" 1
528 1 79 ALA MB 1 80 TRP HB2 5.500 . 5.500 3.810 3.810 3.810 . 0 0 "[ ]" 1
529 1 76 GLU HG2 1 79 ALA MB 5.500 . 5.500 4.066 4.066 4.066 . 0 0 "[ ]" 1
530 1 64 ILE MD 1 125 TYR QD 4.500 . 4.500 3.698 3.698 3.698 . 0 0 "[ ]" 1
531 1 64 ILE MD 1 89 MET HG3 5.500 . 5.500 3.892 3.892 3.892 . 0 0 "[ ]" 1
532 1 62 LEU HB2 1 64 ILE MD 5.500 . 5.500 3.875 3.875 3.875 . 0 0 "[ ]" 1
533 1 89 MET ME 1 125 TYR QD . . 4.130 2.843 2.843 2.843 . 0 0 "[ ]" 1
534 1 99 ILE H 1 99 ILE MD 5.500 . 5.500 3.912 3.912 3.912 . 0 0 "[ ]" 1
535 1 103 VAL H 1 127 ILE MD 5.500 . 5.500 3.213 3.213 3.213 . 0 0 "[ ]" 1
536 1 60 ALA H 1 127 ILE MD 5.500 . 5.500 4.933 4.933 4.933 . 0 0 "[ ]" 1
537 1 127 ILE H 1 127 ILE MD 5.500 . 5.500 3.372 3.372 3.372 . 0 0 "[ ]" 1
538 1 78 ASP HB2 1 79 ALA MB 5.500 . 5.500 5.214 5.214 5.214 . 0 0 "[ ]" 1
539 1 19 THR H 1 19 THR MG 4.650 . 4.650 3.506 3.506 3.506 . 0 0 "[ ]" 1
540 1 21 ALA MB 1 80 TRP HZ2 3.650 . 3.650 3.202 3.202 3.202 . 0 0 "[ ]" 1
541 1 85 ILE MG 1 89 MET HG2 5.500 . 5.500 3.767 3.767 3.767 . 0 0 "[ ]" 1
542 1 14 LEU MD1 1 41 VAL HB 5.240 . 5.240 3.983 3.983 3.983 . 0 0 "[ ]" 1
543 1 14 LEU MD1 1 23 PHE H 5.500 . 5.500 5.632 5.632 5.632 0.132 1 0 "[ ]" 1
544 1 39 VAL MG1 1 80 TRP HZ2 4.870 . 4.870 4.272 4.272 4.272 . 0 0 "[ ]" 1
545 1 39 VAL MG1 1 80 TRP HH2 4.980 . 4.980 2.556 2.556 2.556 . 0 0 "[ ]" 1
546 1 39 VAL MG1 1 66 VAL MG1 4.690 . 4.690 4.104 4.104 4.104 . 0 0 "[ ]" 1
547 1 19 THR MG 1 39 VAL MG1 4.870 . 4.870 4.942 4.942 4.942 0.072 1 0 "[ ]" 1
548 1 39 VAL MG1 1 67 PHE H 5.500 . 5.500 5.217 5.217 5.217 . 0 0 "[ ]" 1
549 1 23 PHE QD 1 39 VAL MG2 4.210 . 4.210 3.613 3.613 3.613 . 0 0 "[ ]" 1
550 1 89 MET ME 1 125 TYR HB3 5.500 . 5.500 3.707 3.707 3.707 . 0 0 "[ ]" 1
551 1 62 LEU HB2 1 89 MET ME 4.280 . 4.280 4.406 4.406 4.406 0.126 1 0 "[ ]" 1
552 1 92 ILE H 1 92 ILE MD 5.500 . 5.500 3.806 3.806 3.806 . 0 0 "[ ]" 1
553 1 117 LEU MD1 1 118 TRP H 5.500 . 5.500 4.635 4.635 4.635 . 0 0 "[ ]" 1
554 1 68 LEU MD1 1 80 TRP HD1 5.500 . 5.500 2.820 2.820 2.820 . 0 0 "[ ]" 1
555 1 68 LEU MD1 1 80 TRP H 5.500 . 5.500 4.383 4.383 4.383 . 0 0 "[ ]" 1
556 1 68 LEU MD1 1 80 TRP HB2 5.500 . 5.500 2.855 2.855 2.855 . 0 0 "[ ]" 1
557 1 68 LEU MD1 1 77 LEU HB2 5.500 . 5.500 2.967 2.967 2.967 . 0 0 "[ ]" 1
558 1 81 MET HA 1 85 ILE MG 5.500 . 5.500 4.535 4.535 4.535 . 0 0 "[ ]" 1
559 1 61 GLU HB2 1 124 THR MG . . 4.980 4.004 4.004 4.004 . 0 0 "[ ]" 1
560 1 61 GLU HB3 1 126 VAL MG2 5.500 . 5.500 4.464 4.464 4.464 . 0 0 "[ ]" 1
561 1 6 LEU MD1 1 43 LEU HB2 5.500 . 5.500 1.884 1.884 1.884 . 0 0 "[ ]" 1
562 1 36 PHE QD 1 38 ALA MB 3.280 . 3.280 2.351 2.351 2.351 . 0 0 "[ ]" 1
563 1 9 ALA MB 1 92 ILE MD 2.910 . 2.910 3.048 3.048 3.048 0.138 1 0 "[ ]" 1
564 1 92 ILE HB 1 95 LEU MD1 3.580 . 3.580 2.858 2.858 2.858 . 0 0 "[ ]" 1
565 1 95 LEU MD1 1 99 ILE QG 3.910 . 3.910 4.058 4.058 4.058 0.148 1 0 "[ ]" 1
566 1 64 ILE MG 1 125 TYR QD 5.500 . 5.500 5.813 5.813 5.813 0.313 1 0 "[ ]" 1
567 1 66 VAL MG1 1 80 TRP HH2 5.500 . 5.500 3.908 3.908 3.908 . 0 0 "[ ]" 1
568 1 66 VAL MG1 1 68 LEU HG 4.690 . 4.690 2.098 2.098 2.098 . 0 0 "[ ]" 1
569 1 10 VAL HB 1 62 LEU MD1 4.210 . 4.210 4.332 4.332 4.332 0.122 1 0 "[ ]" 1
570 1 62 LEU HB2 1 95 LEU MD1 5.500 . 5.500 4.576 4.576 4.576 . 0 0 "[ ]" 1
571 1 62 LEU HB3 1 95 LEU MD1 5.390 . 5.390 5.213 5.213 5.213 . 0 0 "[ ]" 1
572 1 19 THR MG 1 20 GLY HA3 5.500 . 5.500 4.549 4.549 4.549 . 0 0 "[ ]" 1
573 1 103 VAL HB 1 104 ALA MB 5.500 . 5.500 5.574 5.574 5.574 0.074 1 0 "[ ]" 1
574 1 124 THR MG 1 125 TYR QD 5.500 . 5.500 4.672 4.672 4.672 . 0 0 "[ ]" 1
575 1 61 GLU H 1 124 THR MG 5.500 . 5.500 5.718 5.718 5.718 0.218 1 0 "[ ]" 1
576 1 77 LEU MD1 1 121 ALA MB 2.800 . 2.800 2.062 2.062 2.062 . 0 0 "[ ]" 1
577 1 68 LEU MD1 1 72 VAL MG2 3.540 . 3.540 2.792 2.792 2.792 . 0 0 "[ ]" 1
578 1 68 LEU MD1 1 72 VAL MG1 3.430 . 3.430 1.987 1.987 1.987 . 0 0 "[ ]" 1
579 1 99 ILE MD 1 127 ILE HB 5.500 . 5.500 4.620 4.620 4.620 . 0 0 "[ ]" 1
580 1 62 LEU MD1 1 95 LEU MD1 3.430 . 3.430 3.631 3.631 3.631 0.201 1 0 "[ ]" 1
581 1 8 ALA H 1 9 ALA H . . 3.800 2.649 2.649 2.649 . 0 0 "[ ]" 1
582 1 9 ALA H 1 11 LEU H 5.500 . 5.500 4.081 4.081 4.081 . 0 0 "[ ]" 1
583 1 9 ALA H 1 10 VAL H 4.060 . 4.060 2.710 2.710 2.710 . 0 0 "[ ]" 1
584 1 10 VAL H 1 11 LEU H . . 4.170 2.711 2.711 2.711 . 0 0 "[ ]" 1
585 1 10 VAL H 1 10 VAL HB 4.020 . 4.020 2.664 2.664 2.664 . 0 0 "[ ]" 1
586 1 12 ASP H 1 13 ALA H . . 3.690 2.651 2.651 2.651 . 0 0 "[ ]" 1
587 1 12 ASP H 1 12 ASP HB2 3.690 . 3.690 2.513 2.513 2.513 . 0 0 "[ ]" 1
588 1 10 VAL HA 1 13 ALA H 5.500 . 5.500 3.392 3.392 3.392 . 0 0 "[ ]" 1
589 1 13 ALA H 1 14 LEU H 3.720 . 3.720 2.609 2.609 2.609 . 0 0 "[ ]" 1
590 1 15 GLU H 1 16 LYS H . . 3.910 2.610 2.610 2.610 . 0 0 "[ ]" 1
591 1 12 ASP HA 1 15 GLU H 5.500 . 5.500 3.508 3.508 3.508 . 0 0 "[ ]" 1
592 1 15 GLU H 1 15 GLU HB2 3.320 . 3.320 2.326 2.326 2.326 . 0 0 "[ ]" 1
593 1 98 LEU H 1 99 ILE H 3.240 . 3.240 2.651 2.651 2.651 . 0 0 "[ ]" 1
594 1 97 ASP HA 1 98 LEU H 4.020 . 4.020 3.499 3.499 3.499 . 0 0 "[ ]" 1
595 1 97 ASP HB2 1 98 LEU H 4.650 . 4.650 3.786 3.786 3.786 . 0 0 "[ ]" 1
596 1 97 ASP HB3 1 98 LEU H 4.240 . 4.240 2.488 2.488 2.488 . 0 0 "[ ]" 1
597 1 17 HIS H 1 18 ASP H . . 4.910 2.542 2.542 2.542 . 0 0 "[ ]" 1
598 1 16 LYS H 1 17 HIS H 5.200 . 5.200 2.693 2.693 2.693 . 0 0 "[ ]" 1
599 1 14 LEU HA 1 17 HIS H 5.500 . 5.500 3.732 3.732 3.732 . 0 0 "[ ]" 1
600 1 16 LYS HB2 1 17 HIS H 4.800 . 4.800 2.675 2.675 2.675 . 0 0 "[ ]" 1
601 1 18 ASP H 1 19 THR H 5.500 . 5.500 4.555 4.555 4.555 . 0 0 "[ ]" 1
602 1 17 HIS HA 1 18 ASP H 4.390 . 4.390 3.400 3.400 3.400 . 0 0 "[ ]" 1
603 1 17 HIS HB2 1 18 ASP H 5.500 . 5.500 3.842 3.842 3.842 . 0 0 "[ ]" 1
604 1 17 HIS HB3 1 18 ASP H 4.430 . 4.430 4.016 4.016 4.016 . 0 0 "[ ]" 1
605 1 19 THR H 1 20 GLY H 5.500 . 5.500 2.859 2.859 2.859 . 0 0 "[ ]" 1
606 1 20 GLY HA3 1 21 ALA H 4.830 . 4.830 3.485 3.485 3.485 . 0 0 "[ ]" 1
607 1 24 PHE H 1 39 VAL H 5.500 . 5.500 4.220 4.220 4.220 . 0 0 "[ ]" 1
608 1 23 PHE H 1 24 PHE H 5.500 . 5.500 4.386 4.386 4.386 . 0 0 "[ ]" 1
609 1 24 PHE H 1 41 VAL H 5.500 . 5.500 3.792 3.792 3.792 . 0 0 "[ ]" 1
610 1 25 ASP H 1 26 GLY H 5.500 . 5.500 2.592 2.592 2.592 . 0 0 "[ ]" 1
611 1 25 ASP H 1 25 ASP HB3 3.760 . 3.760 2.389 2.389 2.389 . 0 0 "[ ]" 1
612 1 25 ASP HA 1 26 GLY H 4.280 . 4.280 3.442 3.442 3.442 . 0 0 "[ ]" 1
613 1 26 GLY HA2 1 27 ARG H 3.910 . 3.910 2.513 2.513 2.513 . 0 0 "[ ]" 1
614 1 26 GLY HA3 1 27 ARG H 4.650 . 4.650 2.780 2.780 2.780 . 0 0 "[ ]" 1
615 1 29 ALA H 1 30 VAL H 3.390 . 3.390 2.844 2.844 2.844 . 0 0 "[ ]" 1
616 1 6 LEU H 1 6 LEU HB2 4.170 . 4.170 3.611 3.611 3.611 . 0 0 "[ ]" 1
617 1 30 VAL H 1 31 PHE H 4.950 . 4.950 4.463 4.463 4.463 . 0 0 "[ ]" 1
618 1 28 PRO HA 1 30 VAL H 3.980 . 3.980 4.016 4.016 4.016 0.036 1 0 "[ ]" 1
619 1 31 PHE H 1 32 ASP H 5.500 . 5.500 4.510 4.510 4.510 . 0 0 "[ ]" 1
620 1 32 ASP H 1 33 GLU H . . 4.760 4.390 4.390 4.390 . 0 0 "[ ]" 1
621 1 31 PHE HA 1 32 ASP H 3.500 . 3.500 2.631 2.631 2.631 . 0 0 "[ ]" 1
622 1 33 GLU H 1 34 ALA H 4.020 . 4.020 2.505 2.505 2.505 . 0 0 "[ ]" 1
623 1 55 SER H 1 56 ASP H 5.500 . 5.500 4.525 4.525 4.525 . 0 0 "[ ]" 1
624 1 56 ASP H 1 56 ASP HA 3.130 . 3.130 2.834 2.834 2.834 . 0 0 "[ ]" 1
625 1 34 ALA H 1 35 ASP H . . 3.650 2.782 2.782 2.782 . 0 0 "[ ]" 1
626 1 33 GLU H 1 35 ASP H 5.500 . 5.500 4.401 4.401 4.401 . 0 0 "[ ]" 1
627 1 35 ASP H 1 36 PHE H 3.610 . 3.610 2.524 2.524 2.524 . 0 0 "[ ]" 1
628 1 33 GLU HA 1 35 ASP H 5.500 . 5.500 3.689 3.689 3.689 . 0 0 "[ ]" 1
629 1 34 ALA H 1 36 PHE H . . 5.240 4.391 4.391 4.391 . 0 0 "[ ]" 1
630 1 34 ALA HA 1 36 PHE H 5.280 . 5.280 3.447 3.447 3.447 . 0 0 "[ ]" 1
631 1 38 ALA H 1 39 VAL H 5.500 . 5.500 4.354 4.354 4.354 . 0 0 "[ ]" 1
632 1 22 THR H 1 39 VAL H 5.500 . 5.500 3.567 3.567 3.567 . 0 0 "[ ]" 1
633 1 40 ALA H 1 65 GLU H . . 5.020 3.186 3.186 3.186 . 0 0 "[ ]" 1
634 1 40 ALA H 1 66 VAL HA 4.690 . 4.690 3.424 3.424 3.424 . 0 0 "[ ]" 1
635 1 25 ASP HA 1 41 VAL H 5.500 . 5.500 4.196 4.196 4.196 . 0 0 "[ ]" 1
636 1 42 TYR H 1 63 HIS H 4.500 . 4.500 3.429 3.429 3.429 . 0 0 "[ ]" 1
637 1 42 TYR HA 1 43 LEU H 3.840 . 3.840 2.144 2.144 2.144 . 0 0 "[ ]" 1
638 1 44 THR H 1 61 GLU H 5.170 . 5.170 2.841 2.841 2.841 . 0 0 "[ ]" 1
639 1 45 GLY H 1 46 ALA H . . 4.210 1.873 1.873 1.873 . 0 0 "[ ]" 1
640 1 48 TYR HB2 1 49 THR H 5.500 . 5.500 3.105 3.105 3.105 . 0 0 "[ ]" 1
641 1 48 TYR HB3 1 49 THR H 5.500 . 5.500 2.188 2.188 2.188 . 0 0 "[ ]" 1
642 1 78 ASP H 1 79 ALA H . . 3.540 2.723 2.723 2.723 . 0 0 "[ ]" 1
643 1 52 GLU H 1 52 GLU HB2 4.060 . 4.060 2.450 2.450 2.450 . 0 0 "[ ]" 1
644 1 53 LEU H 1 54 ASP H 4.130 . 4.130 4.236 4.236 4.236 0.106 1 0 "[ ]" 1
645 1 54 ASP H 1 55 SER H 3.840 . 3.840 2.282 2.282 2.282 . 0 0 "[ ]" 1
646 1 54 ASP HB3 1 55 SER H 5.390 . 5.390 4.356 4.356 4.356 . 0 0 "[ ]" 1
647 1 88 VAL H 1 89 MET H 3.980 . 3.980 2.779 2.779 2.779 . 0 0 "[ ]" 1
648 1 59 GLN HA 1 60 ALA H 3.390 . 3.390 2.163 2.163 2.163 . 0 0 "[ ]" 1
649 1 110 ARG H 1 110 ARG HB3 3.800 . 3.800 3.775 3.775 3.775 . 0 0 "[ ]" 1
650 1 60 ALA H 1 61 GLU H 5.090 . 5.090 4.216 4.216 4.216 . 0 0 "[ ]" 1
651 1 81 MET H 1 82 GLU H . . 4.170 2.807 2.807 2.807 . 0 0 "[ ]" 1
652 1 82 GLU H 1 83 SER H . . 4.090 2.699 2.699 2.699 . 0 0 "[ ]" 1
653 1 60 ALA HA 1 61 GLU H 3.950 . 3.950 2.338 2.338 2.338 . 0 0 "[ ]" 1
654 1 62 LEU H 1 125 TYR H . . 5.170 2.914 2.914 2.914 . 0 0 "[ ]" 1
655 1 62 LEU H 1 126 VAL HA 5.500 . 5.500 3.482 3.482 3.482 . 0 0 "[ ]" 1
656 1 61 GLU HB2 1 62 LEU H 5.090 . 5.090 4.325 4.325 4.325 . 0 0 "[ ]" 1
657 1 61 GLU HB3 1 62 LEU H 4.460 . 4.460 4.192 4.192 4.192 . 0 0 "[ ]" 1
658 1 63 HIS H 1 64 ILE H 5.500 . 5.500 4.110 4.110 4.110 . 0 0 "[ ]" 1
659 1 43 LEU HA 1 63 HIS H 5.350 . 5.350 2.844 2.844 2.844 . 0 0 "[ ]" 1
660 1 62 LEU HA 1 63 HIS H 3.500 . 3.500 2.092 2.092 2.092 . 0 0 "[ ]" 1
661 1 62 LEU HB2 1 63 HIS H 5.500 . 5.500 4.457 4.457 4.457 . 0 0 "[ ]" 1
662 1 62 LEU HB3 1 63 HIS H 4.650 . 4.650 3.620 3.620 3.620 . 0 0 "[ ]" 1
663 1 64 ILE H 1 124 THR HA 4.430 . 4.430 3.516 3.516 3.516 . 0 0 "[ ]" 1
664 1 64 ILE H 1 64 ILE HB 4.240 . 4.240 3.802 3.802 3.802 . 0 0 "[ ]" 1
665 1 64 ILE H 1 65 GLU H 5.500 . 5.500 4.338 4.338 4.338 . 0 0 "[ ]" 1
666 1 64 ILE HA 1 65 GLU H 3.870 . 3.870 2.116 2.116 2.116 . 0 0 "[ ]" 1
667 1 65 GLU H 1 66 VAL H 5.500 . 5.500 4.272 4.272 4.272 . 0 0 "[ ]" 1
668 1 66 VAL H 1 121 ALA H . . 3.980 2.738 2.738 2.738 . 0 0 "[ ]" 1
669 1 38 ALA H 1 67 PHE H 5.500 . 5.500 3.044 3.044 3.044 . 0 0 "[ ]" 1
670 1 66 VAL HA 1 67 PHE H 3.470 . 3.470 2.133 2.133 2.133 . 0 0 "[ ]" 1
671 1 66 VAL HB 1 67 PHE H 5.500 . 5.500 4.105 4.105 4.105 . 0 0 "[ ]" 1
672 1 67 PHE HA 1 68 LEU H 3.540 . 3.540 2.214 2.214 2.214 . 0 0 "[ ]" 1
673 1 67 PHE HB2 1 68 LEU H 5.500 . 5.500 4.096 4.096 4.096 . 0 0 "[ ]" 1
674 1 70 ALA H 1 119 SER H 5.500 . 5.500 3.675 3.675 3.675 . 0 0 "[ ]" 1
675 1 70 ALA H 1 71 GLN H 4.870 . 4.870 2.908 2.908 2.908 . 0 0 "[ ]" 1
676 1 74 ASP H 1 75 SER H . . 3.950 2.866 2.866 2.866 . 0 0 "[ ]" 1
677 1 75 SER H 1 76 GLU H 4.090 . 4.090 2.551 2.551 2.551 . 0 0 "[ ]" 1
678 1 75 SER H 1 77 LEU H 5.500 . 5.500 4.127 4.127 4.127 . 0 0 "[ ]" 1
679 1 76 GLU H 1 78 ASP H 5.500 . 5.500 4.113 4.113 4.113 . 0 0 "[ ]" 1
680 1 76 GLU H 1 77 LEU H 3.760 . 3.760 2.702 2.702 2.702 . 0 0 "[ ]" 1
681 1 74 ASP HA 1 76 GLU H 4.690 . 4.690 4.482 4.482 4.482 . 0 0 "[ ]" 1
682 1 77 LEU H 1 78 ASP H 3.760 . 3.760 2.639 2.639 2.639 . 0 0 "[ ]" 1
683 1 76 GLU HB3 1 77 LEU H 3.720 . 3.720 3.633 3.633 3.633 . 0 0 "[ ]" 1
684 1 80 TRP H 1 81 MET H . . 3.800 2.568 2.568 2.568 . 0 0 "[ ]" 1
685 1 77 LEU H 1 80 TRP H 5.500 . 5.500 4.757 4.757 4.757 . 0 0 "[ ]" 1
686 1 79 ALA HA 1 80 TRP H 4.210 . 4.210 3.499 3.499 3.499 . 0 0 "[ ]" 1
687 1 14 LEU H 1 14 LEU HB2 3.650 . 3.650 2.493 2.493 2.493 . 0 0 "[ ]" 1
688 1 83 SER H 1 85 ILE H 5.500 . 5.500 4.463 4.463 4.463 . 0 0 "[ ]" 1
689 1 79 ALA HA 1 83 SER H 5.500 . 5.500 3.752 3.752 3.752 . 0 0 "[ ]" 1
690 1 83 SER H 1 83 SER HB3 3.390 . 3.390 3.506 3.506 3.506 0.116 1 0 "[ ]" 1
691 1 82 GLU HB2 1 83 SER H 3.950 . 3.950 2.787 2.787 2.787 . 0 0 "[ ]" 1
692 1 82 GLU H 1 84 ARG H 5.430 . 5.430 4.296 4.296 4.296 . 0 0 "[ ]" 1
693 1 84 ARG H 1 85 ILE H 3.950 . 3.950 2.386 2.386 2.386 . 0 0 "[ ]" 1
694 1 83 SER HB2 1 84 ARG H 4.320 . 4.320 2.921 2.921 2.921 . 0 0 "[ ]" 1
695 1 84 ARG H 1 85 ILE HB 5.500 . 5.500 4.449 4.449 4.449 . 0 0 "[ ]" 1
696 1 85 ILE H 1 86 TYR H 4.210 . 4.210 2.866 2.866 2.866 . 0 0 "[ ]" 1
697 1 86 TYR H 1 88 VAL H 5.500 . 5.500 3.979 3.979 3.979 . 0 0 "[ ]" 1
698 1 85 ILE HA 1 86 TYR H 4.610 . 4.610 3.558 3.558 3.558 . 0 0 "[ ]" 1
699 1 86 TYR H 1 86 TYR HB2 3.580 . 3.580 2.404 2.404 2.404 . 0 0 "[ ]" 1
700 1 90 SER H 1 91 ASP H . . 3.580 2.625 2.625 2.625 . 0 0 "[ ]" 1
701 1 88 VAL H 1 90 SER H 5.430 . 5.430 4.144 4.144 4.144 . 0 0 "[ ]" 1
702 1 90 SER H 1 90 SER HB2 3.470 . 3.470 2.448 2.448 2.448 . 0 0 "[ ]" 1
703 1 89 MET HB2 1 90 SER H 5.280 . 5.280 2.884 2.884 2.884 . 0 0 "[ ]" 1
704 1 91 ASP H 1 91 ASP HB3 3.840 . 3.840 2.586 2.586 2.586 . 0 0 "[ ]" 1
705 1 91 ASP H 1 91 ASP HB2 4.060 . 4.060 2.338 2.338 2.338 . 0 0 "[ ]" 1
706 1 91 ASP H 1 92 ILE H 4.430 . 4.430 2.511 2.511 2.511 . 0 0 "[ ]" 1
707 1 94 ALA H 1 95 LEU H . . 4.690 2.695 2.695 2.695 . 0 0 "[ ]" 1
708 1 95 LEU H 1 96 SER H . . 3.470 2.585 2.585 2.585 . 0 0 "[ ]" 1
709 1 94 ALA H 1 96 SER H 5.500 . 5.500 4.072 4.072 4.072 . 0 0 "[ ]" 1
710 1 96 SER H 1 97 ASP H 3.720 . 3.720 2.474 2.474 2.474 . 0 0 "[ ]" 1
711 1 97 ASP H 1 97 ASP HB3 4.090 . 4.090 2.475 2.475 2.475 . 0 0 "[ ]" 1
712 1 100 THR H 1 101 SER H 4.320 . 4.320 2.676 2.676 2.676 . 0 0 "[ ]" 1
713 1 101 SER H 1 102 MET H 5.500 . 5.500 4.227 4.227 4.227 . 0 0 "[ ]" 1
714 1 102 MET H 1 103 VAL H . . 5.390 4.554 4.554 4.554 . 0 0 "[ ]" 1
715 1 105 SER H 1 125 TYR HA 4.350 . 4.350 3.446 3.446 3.446 . 0 0 "[ ]" 1
716 1 105 SER H 1 106 GLY H 4.020 . 4.020 4.127 4.127 4.127 0.107 1 0 "[ ]" 1
717 1 105 SER HA 1 106 GLY H 4.460 . 4.460 2.816 2.816 2.816 . 0 0 "[ ]" 1
718 1 106 GLY H 1 107 TYR H 5.170 . 5.170 4.616 4.616 4.616 . 0 0 "[ ]" 1
719 1 108 ASP H 1 122 ASP H . . 4.800 3.488 3.488 3.488 . 0 0 "[ ]" 1
720 1 74 ASP H 1 76 GLU H 5.500 . 5.500 4.485 4.485 4.485 . 0 0 "[ ]" 1
721 1 108 ASP H 1 109 TYR H 5.500 . 5.500 4.340 4.340 4.340 . 0 0 "[ ]" 1
722 1 109 TYR H 1 110 ARG H 5.500 . 5.500 4.345 4.345 4.345 . 0 0 "[ ]" 1
723 1 108 ASP HA 1 109 TYR H 3.720 . 3.720 2.290 2.290 2.290 . 0 0 "[ ]" 1
724 1 110 ARG H 1 120 SER H 4.430 . 4.430 3.572 3.572 3.572 . 0 0 "[ ]" 1
725 1 110 ARG H 1 111 ARG H 4.870 . 4.870 4.281 4.281 4.281 . 0 0 "[ ]" 1
726 1 110 ARG H 1 121 ALA HA 4.240 . 4.240 3.161 3.161 3.161 . 0 0 "[ ]" 1
727 1 110 ARG HA 1 111 ARG H 3.650 . 3.650 2.158 2.158 2.158 . 0 0 "[ ]" 1
728 1 112 ASP H 1 113 ASP H 5.500 . 5.500 2.330 2.330 2.330 . 0 0 "[ ]" 1
729 1 112 ASP HA 1 113 ASP H 3.430 . 3.430 3.231 3.231 3.231 . 0 0 "[ ]" 1
730 1 113 ASP H 1 113 ASP HB2 3.720 . 3.720 2.926 2.926 2.926 . 0 0 "[ ]" 1
731 1 113 ASP H 1 113 ASP HB3 3.870 . 3.870 2.757 2.757 2.757 . 0 0 "[ ]" 1
732 1 113 ASP HA 1 114 ASP H 4.090 . 4.090 3.570 3.570 3.570 . 0 0 "[ ]" 1
733 1 113 ASP HB3 1 114 ASP H 4.910 . 4.910 2.449 2.449 2.449 . 0 0 "[ ]" 1
734 1 115 ALA H 1 117 LEU H 5.500 . 5.500 4.203 4.203 4.203 . 0 0 "[ ]" 1
735 1 115 ALA H 1 116 GLY H 3.500 . 3.500 2.181 2.181 2.181 . 0 0 "[ ]" 1
736 1 116 GLY H 1 117 LEU H . . 4.350 2.117 2.117 2.117 . 0 0 "[ ]" 1
737 1 116 GLY H 1 118 TRP H . . 5.460 3.795 3.795 3.795 . 0 0 "[ ]" 1
738 1 117 LEU H 1 118 TRP H . . 4.130 2.796 2.796 2.796 . 0 0 "[ ]" 1
739 1 117 LEU HA 1 118 TRP H 4.870 . 4.870 3.019 3.019 3.019 . 0 0 "[ ]" 1
740 1 116 GLY HA2 1 118 TRP H 5.130 . 5.130 3.159 3.159 3.159 . 0 0 "[ ]" 1
741 1 68 LEU H 1 119 SER H 5.130 . 5.130 3.632 3.632 3.632 . 0 0 "[ ]" 1
742 1 69 PRO HA 1 119 SER H 5.170 . 5.170 4.079 4.079 4.079 . 0 0 "[ ]" 1
743 1 118 TRP HB2 1 119 SER H 4.170 . 4.170 3.085 3.085 3.085 . 0 0 "[ ]" 1
744 1 119 SER H 1 120 SER H 5.500 . 5.500 4.303 4.303 4.303 . 0 0 "[ ]" 1
745 1 119 SER HA 1 120 SER H 4.020 . 4.020 2.241 2.241 2.241 . 0 0 "[ ]" 1
746 1 111 ARG HA 1 120 SER H 5.500 . 5.500 4.517 4.517 4.517 . 0 0 "[ ]" 1
747 1 65 GLU HA 1 121 ALA H 5.500 . 5.500 4.239 4.239 4.239 . 0 0 "[ ]" 1
748 1 121 ALA H 1 122 ASP H 5.500 . 5.500 4.249 4.249 4.249 . 0 0 "[ ]" 1
749 1 65 GLU HA 1 122 ASP H 5.500 . 5.500 4.833 4.833 4.833 . 0 0 "[ ]" 1
750 1 103 VAL H 1 104 ALA H 5.500 . 5.500 4.445 4.445 4.445 . 0 0 "[ ]" 1
751 1 66 VAL H 1 123 LEU H 5.500 . 5.500 4.746 4.746 4.746 . 0 0 "[ ]" 1
752 1 123 LEU H 1 124 THR H 5.500 . 5.500 4.394 4.394 4.394 . 0 0 "[ ]" 1
753 1 65 GLU HA 1 123 LEU H 4.800 . 4.800 3.479 3.479 3.479 . 0 0 "[ ]" 1
754 1 122 ASP HB3 1 123 LEU H 5.500 . 5.500 3.593 3.593 3.593 . 0 0 "[ ]" 1
755 1 123 LEU H 1 123 LEU HB2 4.170 . 4.170 2.714 2.714 2.714 . 0 0 "[ ]" 1
756 1 124 THR H 1 125 TYR H 5.500 . 5.500 4.322 4.322 4.322 . 0 0 "[ ]" 1
757 1 106 GLY H 1 124 THR H 5.500 . 5.500 4.637 4.637 4.637 . 0 0 "[ ]" 1
758 1 107 TYR HA 1 124 THR H 5.130 . 5.130 3.270 3.270 3.270 . 0 0 "[ ]" 1
759 1 123 LEU HA 1 124 THR H 3.390 . 3.390 2.245 2.245 2.245 . 0 0 "[ ]" 1
760 1 123 LEU HB3 1 124 THR H 5.500 . 5.500 4.025 4.025 4.025 . 0 0 "[ ]" 1
761 1 63 HIS HA 1 125 TYR H 4.060 . 4.060 3.382 3.382 3.382 . 0 0 "[ ]" 1
762 1 125 TYR HB3 1 126 VAL H 4.650 . 4.650 3.574 3.574 3.574 . 0 0 "[ ]" 1
763 1 61 GLU HA 1 127 ILE H 5.500 . 5.500 3.322 3.322 3.322 . 0 0 "[ ]" 1
764 1 127 ILE H 1 128 THR H 5.500 . 5.500 4.496 4.496 4.496 . 0 0 "[ ]" 1
765 1 10 VAL H 1 13 ALA H 5.500 . 5.500 4.893 4.893 4.893 . 0 0 "[ ]" 1
766 1 10 VAL H 1 12 ASP H 5.500 . 5.500 4.192 4.192 4.192 . 0 0 "[ ]" 1
767 1 39 VAL H 1 40 ALA H 5.500 . 5.500 4.397 4.397 4.397 . 0 0 "[ ]" 1
768 1 40 ALA H 1 41 VAL H 5.500 . 5.500 4.290 4.290 4.290 . 0 0 "[ ]" 1
769 1 39 VAL HB 1 40 ALA H 5.500 . 5.500 4.123 4.123 4.123 . 0 0 "[ ]" 1
770 1 43 LEU H 1 44 THR H 5.500 . 5.500 4.409 4.409 4.409 . 0 0 "[ ]" 1
771 1 44 THR H 1 45 GLY H 5.500 . 5.500 4.529 4.529 4.529 . 0 0 "[ ]" 1
772 1 46 ALA H 1 47 GLU H 5.500 . 5.500 1.986 1.986 1.986 . 0 0 "[ ]" 1
773 1 77 LEU H 1 79 ALA H 5.500 . 5.500 4.071 4.071 4.071 . 0 0 "[ ]" 1
774 1 61 GLU H 1 62 LEU H 5.500 . 5.500 4.300 4.300 4.300 . 0 0 "[ ]" 1
775 1 40 ALA H 1 67 PHE H 5.500 . 5.500 4.790 4.790 4.790 . 0 0 "[ ]" 1
776 1 67 PHE H 1 68 LEU H 5.500 . 5.500 4.346 4.346 4.346 . 0 0 "[ ]" 1
777 1 80 TRP H 1 82 GLU H 5.500 . 5.500 4.269 4.269 4.269 . 0 0 "[ ]" 1
778 1 84 ARG H 1 86 TYR H 5.500 . 5.500 4.081 4.081 4.081 . 0 0 "[ ]" 1
779 1 99 ILE H 1 100 THR H 5.500 . 5.500 4.464 4.464 4.464 . 0 0 "[ ]" 1
780 1 81 MET HA 1 84 ARG H 5.500 . 5.500 4.221 4.221 4.221 . 0 0 "[ ]" 1
781 1 24 PHE H 1 25 ASP H 5.500 . 5.500 4.318 4.318 4.318 . 0 0 "[ ]" 1
782 1 32 ASP HA 1 34 ALA H 5.060 . 5.060 3.583 3.583 3.583 . 0 0 "[ ]" 1
783 1 20 GLY H 1 21 ALA H 5.500 . 5.500 2.407 2.407 2.407 . 0 0 "[ ]" 1
784 1 14 LEU HG 1 15 GLU H 5.500 . 5.500 4.410 4.410 4.410 . 0 0 "[ ]" 1
785 1 27 ARG H 1 27 ARG HG2 5.500 . 5.500 4.430 4.430 4.430 . 0 0 "[ ]" 1
786 1 36 PHE H 1 36 PHE QD 5.500 . 5.500 2.749 2.749 2.749 . 0 0 "[ ]" 1
787 1 24 PHE HB3 1 41 VAL H 5.500 . 5.500 5.142 5.142 5.142 . 0 0 "[ ]" 1
788 1 89 MET H 1 89 MET HG3 5.500 . 5.500 2.457 2.457 2.457 . 0 0 "[ ]" 1
789 1 62 LEU H 1 125 TYR HB3 5.500 . 5.500 3.427 3.427 3.427 . 0 0 "[ ]" 1
790 1 62 LEU HG 1 63 HIS H 5.500 . 5.500 4.463 4.463 4.463 . 0 0 "[ ]" 1
791 1 67 PHE H 1 67 PHE QD 5.500 . 5.500 2.955 2.955 2.955 . 0 0 "[ ]" 1
792 1 70 ALA H 1 118 TRP HB2 5.500 . 5.500 5.090 5.090 5.090 . 0 0 "[ ]" 1
793 1 70 ALA H 1 118 TRP HB3 5.500 . 5.500 3.413 3.413 3.413 . 0 0 "[ ]" 1
794 1 71 GLN HG3 1 72 VAL H 5.500 . 5.500 4.770 4.770 4.770 . 0 0 "[ ]" 1
795 1 80 TRP H 1 80 TRP HE3 5.500 . 5.500 5.215 5.215 5.215 . 0 0 "[ ]" 1
796 1 86 TYR H 1 87 PRO HG3 5.500 . 5.500 5.139 5.139 5.139 . 0 0 "[ ]" 1
797 1 95 LEU H 1 95 LEU HG 5.500 . 5.500 2.539 2.539 2.539 . 0 0 "[ ]" 1
798 1 102 MET H 1 102 MET HG3 5.500 . 5.500 3.647 3.647 3.647 . 0 0 "[ ]" 1
799 1 107 TYR QD 1 108 ASP H 5.500 . 5.500 4.357 4.357 4.357 . 0 0 "[ ]" 1
800 1 109 TYR H 1 109 TYR QD 5.500 . 5.500 3.089 3.089 3.089 . 0 0 "[ ]" 1
801 1 93 PRO HG3 1 94 ALA H 5.320 . 5.320 4.535 4.535 4.535 . 0 0 "[ ]" 1
802 1 62 LEU HB2 1 125 TYR H 5.500 . 5.500 3.645 3.645 3.645 . 0 0 "[ ]" 1
803 1 105 SER HB3 1 126 VAL H 5.500 . 5.500 3.658 3.658 3.658 . 0 0 "[ ]" 1
804 1 127 ILE QG 1 128 THR H 5.500 . 5.500 4.623 4.623 4.623 . 0 0 "[ ]" 1
805 1 58 TRP HE1 1 92 ILE HB 5.500 . 5.500 5.645 5.645 5.645 0.145 1 0 "[ ]" 1
806 1 16 LYS HG3 1 17 HIS H 5.500 . 5.500 4.448 4.448 4.448 . 0 0 "[ ]" 1
807 1 16 LYS HG2 1 17 HIS H 5.500 . 5.500 5.068 5.068 5.068 . 0 0 "[ ]" 1
808 1 38 ALA H 1 67 PHE HB2 5.500 . 5.500 2.617 2.617 2.617 . 0 0 "[ ]" 1
809 1 40 ALA H 1 65 GLU HB2 5.500 . 5.500 3.476 3.476 3.476 . 0 0 "[ ]" 1
810 1 40 ALA H 1 67 PHE QD 5.500 . 5.500 4.406 4.406 4.406 . 0 0 "[ ]" 1
811 1 92 ILE H 1 93 PRO HD2 5.500 . 5.500 5.185 5.185 5.185 . 0 0 "[ ]" 1
812 1 27 ARG H 1 42 TYR HB2 5.500 . 5.500 3.606 3.606 3.606 . 0 0 "[ ]" 1
813 1 31 PHE QD 1 118 TRP HE1 5.500 . 5.500 4.594 4.594 4.594 . 0 0 "[ ]" 1
814 1 117 LEU H 1 118 TRP HE1 5.500 . 5.500 4.184 4.184 4.184 . 0 0 "[ ]" 1
815 1 31 PHE QE 1 118 TRP HE1 5.500 . 5.500 5.541 5.541 5.541 0.041 1 0 "[ ]" 1
816 1 13 ALA H 1 92 ILE MG 5.500 . 5.500 4.916 4.916 4.916 . 0 0 "[ ]" 1
817 1 14 LEU H 1 14 LEU MD1 5.500 . 5.500 4.139 4.139 4.139 . 0 0 "[ ]" 1
818 1 21 ALA MB 1 22 THR H 5.430 . 5.430 2.133 2.133 2.133 . 0 0 "[ ]" 1
819 1 79 ALA H 1 79 ALA MB 3.650 . 3.650 2.213 2.213 2.213 . 0 0 "[ ]" 1
820 1 76 GLU H 1 79 ALA MB 5.460 . 5.460 4.575 4.575 4.575 . 0 0 "[ ]" 1
821 1 115 ALA H 1 115 ALA MB 3.470 . 3.470 2.433 2.433 2.433 . 0 0 "[ ]" 1
822 1 77 LEU MD1 1 119 SER H 5.500 . 5.500 5.505 5.505 5.505 0.005 1 0 "[ ]" 1
823 1 103 VAL MG1 1 104 ALA H 4.500 . 4.500 3.962 3.962 3.962 . 0 0 "[ ]" 1
824 1 126 VAL MG2 1 127 ILE H 5.500 . 5.500 4.109 4.109 4.109 . 0 0 "[ ]" 1
825 1 127 ILE MG 1 128 THR H 5.500 . 5.500 2.384 2.384 2.384 . 0 0 "[ ]" 1
826 1 17 HIS H 1 88 VAL MG1 5.500 . 5.500 3.972 3.972 3.972 . 0 0 "[ ]" 1
827 1 29 ALA MB 1 30 VAL H 3.950 . 3.950 3.526 3.526 3.526 . 0 0 "[ ]" 1
828 1 106 GLY H 1 126 VAL MG2 4.800 . 4.800 4.559 4.559 4.559 . 0 0 "[ ]" 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 84
_Distance_constraint_stats_list.Viol_count 31
_Distance_constraint_stats_list.Viol_total 2.198
_Distance_constraint_stats_list.Viol_max 0.261
_Distance_constraint_stats_list.Viol_rms 0.0531
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0262
_Distance_constraint_stats_list.Viol_average_violations_only 0.0709
_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 6 LEU 0.000 0.000 . 0 "[ ]"
1 7 ARG 0.000 0.000 . 0 "[ ]"
1 8 ALA 0.037 0.022 1 0 "[ ]"
1 9 ALA 0.130 0.095 1 0 "[ ]"
1 10 VAL 0.000 0.000 . 0 "[ ]"
1 11 LEU 0.000 0.000 . 0 "[ ]"
1 12 ASP 0.150 0.067 1 0 "[ ]"
1 13 ALA 0.130 0.095 1 0 "[ ]"
1 14 LEU 0.000 0.000 . 0 "[ ]"
1 15 GLU 0.000 0.000 . 0 "[ ]"
1 16 LYS 0.113 0.067 1 0 "[ ]"
1 22 THR 0.000 0.000 . 0 "[ ]"
1 24 PHE 0.206 0.122 1 0 "[ ]"
1 38 ALA 0.052 0.052 1 0 "[ ]"
1 39 VAL 0.000 0.000 . 0 "[ ]"
1 40 ALA 0.000 0.000 . 0 "[ ]"
1 41 VAL 0.206 0.122 1 0 "[ ]"
1 42 TYR 0.000 0.000 . 0 "[ ]"
1 62 LEU 0.034 0.034 1 0 "[ ]"
1 63 HIS 0.000 0.000 . 0 "[ ]"
1 64 ILE 0.000 0.000 . 0 "[ ]"
1 65 GLU 0.000 0.000 . 0 "[ ]"
1 66 VAL 0.022 0.022 1 0 "[ ]"
1 67 PHE 0.052 0.052 1 0 "[ ]"
1 68 LEU 0.210 0.133 1 0 "[ ]"
1 74 ASP 0.000 0.000 . 0 "[ ]"
1 75 SER 0.000 0.000 . 0 "[ ]"
1 76 GLU 0.000 0.000 . 0 "[ ]"
1 77 LEU 0.033 0.028 1 0 "[ ]"
1 78 ASP 0.012 0.012 1 0 "[ ]"
1 79 ALA 0.000 0.000 . 0 "[ ]"
1 80 TRP 0.136 0.084 1 0 "[ ]"
1 81 MET 0.099 0.067 1 0 "[ ]"
1 82 GLU 0.230 0.119 1 0 "[ ]"
1 83 SER 0.000 0.000 . 0 "[ ]"
1 84 ARG 0.181 0.084 1 0 "[ ]"
1 85 ILE 0.067 0.067 1 0 "[ ]"
1 86 TYR 0.218 0.119 1 0 "[ ]"
1 88 VAL 0.045 0.023 1 0 "[ ]"
1 89 MET 0.000 0.000 . 0 "[ ]"
1 90 SER 0.000 0.000 . 0 "[ ]"
1 93 PRO 0.261 0.261 1 0 "[ ]"
1 94 ALA 0.228 0.228 1 0 "[ ]"
1 96 SER 0.261 0.261 1 0 "[ ]"
1 97 ASP 0.228 0.228 1 0 "[ ]"
1 106 GLY 0.142 0.089 1 0 "[ ]"
1 108 ASP 0.000 0.000 . 0 "[ ]"
1 110 ARG 0.254 0.229 1 0 "[ ]"
1 119 SER 0.210 0.133 1 0 "[ ]"
1 120 SER 0.254 0.229 1 0 "[ ]"
1 121 ALA 0.022 0.022 1 0 "[ ]"
1 122 ASP 0.000 0.000 . 0 "[ ]"
1 123 LEU 0.000 0.000 . 0 "[ ]"
1 124 THR 0.142 0.089 1 0 "[ ]"
1 125 TYR 0.034 0.034 1 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 6 LEU O 1 10 VAL H 1.800 . 2.100 1.951 1.951 1.951 . 0 0 "[ ]" 2
2 1 6 LEU O 1 10 VAL N 2.700 2.700 3.000 2.934 2.934 2.934 . 0 0 "[ ]" 2
3 1 7 ARG O 1 11 LEU H 1.800 . 2.100 1.952 1.952 1.952 . 0 0 "[ ]" 2
4 1 7 ARG O 1 11 LEU N 2.700 2.700 3.000 2.877 2.877 2.877 . 0 0 "[ ]" 2
5 1 8 ALA O 1 12 ASP H 1.800 . 2.100 2.122 2.122 2.122 0.022 1 0 "[ ]" 2
6 1 8 ALA O 1 12 ASP N 2.700 2.700 3.000 3.014 3.014 3.014 0.014 1 0 "[ ]" 2
7 1 9 ALA O 1 13 ALA H 1.800 . 2.100 2.135 2.135 2.135 0.035 1 0 "[ ]" 2
8 1 9 ALA O 1 13 ALA N 2.700 2.700 3.000 3.095 3.095 3.095 0.095 1 0 "[ ]" 2
9 1 10 VAL O 1 14 LEU H 1.800 . 2.100 1.901 1.901 1.901 . 0 0 "[ ]" 2
10 1 10 VAL O 1 14 LEU N 2.700 2.700 3.000 2.826 2.826 2.826 . 0 0 "[ ]" 2
11 1 11 LEU O 1 15 GLU H 1.800 . 2.100 1.925 1.925 1.925 . 0 0 "[ ]" 2
12 1 11 LEU O 1 15 GLU N 2.700 2.700 3.000 2.832 2.832 2.832 . 0 0 "[ ]" 2
13 1 12 ASP O 1 16 LYS H 1.800 . 2.100 2.146 2.146 2.146 0.046 1 0 "[ ]" 2
14 1 12 ASP O 1 16 LYS N 2.700 2.700 3.000 3.067 3.067 3.067 0.067 1 0 "[ ]" 2
15 1 74 ASP O 1 78 ASP H 1.800 . 2.100 1.866 1.866 1.866 . 0 0 "[ ]" 2
16 1 74 ASP O 1 78 ASP N 2.700 2.700 3.000 2.827 2.827 2.827 . 0 0 "[ ]" 2
17 1 75 SER O 1 79 ALA H 1.800 . 2.100 1.904 1.904 1.904 . 0 0 "[ ]" 2
18 1 75 SER O 1 79 ALA N 2.700 2.700 3.000 2.791 2.791 2.791 . 0 0 "[ ]" 2
19 1 76 GLU O 1 80 TRP H 1.800 . 2.100 1.993 1.993 1.993 . 0 0 "[ ]" 2
20 1 76 GLU O 1 80 TRP N 2.700 2.700 3.000 2.919 2.919 2.919 . 0 0 "[ ]" 2
21 1 77 LEU O 1 81 MET H 1.800 . 2.100 2.105 2.105 2.105 0.005 1 0 "[ ]" 2
22 1 77 LEU O 1 81 MET N 2.700 2.700 3.000 3.028 3.028 3.028 0.028 1 0 "[ ]" 2
23 1 78 ASP O 1 82 GLU H 1.800 . 2.100 2.062 2.062 2.062 . 0 0 "[ ]" 2
24 1 78 ASP O 1 82 GLU N 2.700 2.700 3.000 3.012 3.012 3.012 0.012 1 0 "[ ]" 2
25 1 79 ALA O 1 83 SER H 1.800 . 2.100 1.911 1.911 1.911 . 0 0 "[ ]" 2
26 1 79 ALA O 1 83 SER N 2.700 2.700 3.000 2.886 2.886 2.886 . 0 0 "[ ]" 2
27 1 80 TRP O 1 84 ARG H 1.800 . 2.100 2.152 2.152 2.152 0.052 1 0 "[ ]" 2
28 1 80 TRP O 1 84 ARG N 2.700 2.700 3.000 3.084 3.084 3.084 0.084 1 0 "[ ]" 2
29 1 81 MET O 1 85 ILE H 1.800 . 2.100 2.167 2.167 2.167 0.067 1 0 "[ ]" 2
30 1 81 MET O 1 85 ILE N 2.700 2.700 3.000 2.963 2.963 2.963 . 0 0 "[ ]" 2
31 1 82 GLU O 1 86 TYR H 1.800 . 2.100 2.199 2.199 2.199 0.099 1 0 "[ ]" 2
32 1 82 GLU O 1 86 TYR N 2.700 2.700 3.000 3.119 3.119 3.119 0.119 1 0 "[ ]" 2
33 1 84 ARG O 1 88 VAL H 1.800 . 2.100 2.122 2.122 2.122 0.022 1 0 "[ ]" 2
34 1 84 ARG O 1 88 VAL N 2.700 2.700 3.000 3.023 3.023 3.023 0.023 1 0 "[ ]" 2
35 1 85 ILE O 1 89 MET H 1.800 . 2.100 1.896 1.896 1.896 . 0 0 "[ ]" 2
36 1 85 ILE O 1 89 MET N 2.700 2.700 3.000 2.866 2.866 2.866 . 0 0 "[ ]" 2
37 1 86 TYR O 1 90 SER H 1.800 . 2.100 1.966 1.966 1.966 . 0 0 "[ ]" 2
38 1 86 TYR O 1 90 SER N 2.700 2.700 3.000 2.928 2.928 2.928 . 0 0 "[ ]" 2
39 1 93 PRO O 1 96 SER H 1.800 . 2.100 2.361 2.361 2.361 0.261 1 0 "[ ]" 2
40 1 93 PRO O 1 96 SER N 2.700 2.700 3.000 2.988 2.988 2.988 . 0 0 "[ ]" 2
41 1 94 ALA O 1 97 ASP H 1.800 . 2.100 2.328 2.328 2.328 0.228 1 0 "[ ]" 2
42 1 94 ALA O 1 97 ASP N 2.700 2.700 3.000 2.983 2.983 2.983 . 0 0 "[ ]" 2
43 1 22 THR O 1 39 VAL H 1.800 . 2.100 1.925 1.925 1.925 . 0 0 "[ ]" 2
44 1 22 THR O 1 39 VAL N 2.700 2.700 3.000 2.898 2.898 2.898 . 0 0 "[ ]" 2
45 1 24 PHE O 1 41 VAL H 1.800 . 2.100 2.183 2.183 2.183 0.083 1 0 "[ ]" 2
46 1 24 PHE O 1 41 VAL N 2.700 2.700 3.000 3.122 3.122 3.122 0.122 1 0 "[ ]" 2
47 1 38 ALA O 1 67 PHE H 1.800 . 2.100 1.748 1.748 1.748 0.052 1 0 "[ ]" 2
48 1 38 ALA O 1 67 PHE N 2.700 2.700 3.000 2.726 2.726 2.726 . 0 0 "[ ]" 2
49 1 40 ALA O 1 65 GLU H 1.800 . 2.100 2.019 2.019 2.019 . 0 0 "[ ]" 2
50 1 40 ALA O 1 65 GLU N 2.700 2.700 3.000 2.980 2.980 2.980 . 0 0 "[ ]" 2
51 1 42 TYR O 1 63 HIS H 1.800 . 2.100 1.819 1.819 1.819 . 0 0 "[ ]" 2
52 1 42 TYR O 1 63 HIS N 2.700 2.700 3.000 2.752 2.752 2.752 . 0 0 "[ ]" 2
53 1 38 ALA H 1 67 PHE O 1.800 . 2.100 2.012 2.012 2.012 . 0 0 "[ ]" 2
54 1 38 ALA N 1 67 PHE O 2.700 2.700 3.000 2.971 2.971 2.971 . 0 0 "[ ]" 2
55 1 40 ALA H 1 65 GLU O 1.800 . 2.100 1.843 1.843 1.843 . 0 0 "[ ]" 2
56 1 40 ALA N 1 65 GLU O 2.700 2.700 3.000 2.804 2.804 2.804 . 0 0 "[ ]" 2
57 1 42 TYR H 1 63 HIS O 1.800 . 2.100 1.919 1.919 1.919 . 0 0 "[ ]" 2
58 1 42 TYR N 1 63 HIS O 2.700 2.700 3.000 2.855 2.855 2.855 . 0 0 "[ ]" 2
59 1 68 LEU O 1 119 SER H 1.800 . 2.100 2.233 2.233 2.233 0.133 1 0 "[ ]" 2
60 1 68 LEU O 1 119 SER N 2.700 2.700 3.000 3.072 3.072 3.072 0.072 1 0 "[ ]" 2
61 1 66 VAL O 1 121 ALA H 1.800 . 2.100 1.897 1.897 1.897 . 0 0 "[ ]" 2
62 1 66 VAL O 1 121 ALA N 2.700 2.700 3.000 2.837 2.837 2.837 . 0 0 "[ ]" 2
63 1 64 ILE O 1 123 LEU H 1.800 . 2.100 1.927 1.927 1.927 . 0 0 "[ ]" 2
64 1 64 ILE O 1 123 LEU N 2.700 2.700 3.000 2.911 2.911 2.911 . 0 0 "[ ]" 2
65 1 62 LEU O 1 125 TYR H 1.800 . 2.100 1.908 1.908 1.908 . 0 0 "[ ]" 2
66 1 62 LEU O 1 125 TYR N 2.700 2.700 3.000 2.837 2.837 2.837 . 0 0 "[ ]" 2
67 1 68 LEU H 1 119 SER O 1.800 . 2.100 1.795 1.795 1.795 0.005 1 0 "[ ]" 2
68 1 68 LEU N 1 119 SER O 2.700 2.700 3.000 2.778 2.778 2.778 . 0 0 "[ ]" 2
69 1 66 VAL H 1 121 ALA O 1.800 . 2.100 2.064 2.064 2.064 . 0 0 "[ ]" 2
70 1 66 VAL N 1 121 ALA O 2.700 2.700 3.000 3.022 3.022 3.022 0.022 1 0 "[ ]" 2
71 1 64 ILE H 1 123 LEU O 1.800 . 2.100 1.990 1.990 1.990 . 0 0 "[ ]" 2
72 1 64 ILE N 1 123 LEU O 2.700 2.700 3.000 2.945 2.945 2.945 . 0 0 "[ ]" 2
73 1 62 LEU H 1 125 TYR O 1.800 . 2.100 1.766 1.766 1.766 0.034 1 0 "[ ]" 2
74 1 62 LEU N 1 125 TYR O 2.700 2.700 3.000 2.708 2.708 2.708 . 0 0 "[ ]" 2
75 1 110 ARG O 1 120 SER H 1.800 . 2.100 2.329 2.329 2.329 0.229 1 0 "[ ]" 2
76 1 110 ARG O 1 120 SER N 2.700 2.700 3.000 2.948 2.948 2.948 . 0 0 "[ ]" 2
77 1 108 ASP O 1 122 ASP H 1.800 . 2.100 1.875 1.875 1.875 . 0 0 "[ ]" 2
78 1 108 ASP O 1 122 ASP N 2.700 2.700 3.000 2.783 2.783 2.783 . 0 0 "[ ]" 2
79 1 106 GLY O 1 124 THR H 1.800 . 2.100 2.153 2.153 2.153 0.053 1 0 "[ ]" 2
80 1 106 GLY O 1 124 THR N 2.700 2.700 3.000 3.089 3.089 3.089 0.089 1 0 "[ ]" 2
81 1 110 ARG H 1 120 SER O 1.800 . 2.100 2.122 2.122 2.122 0.022 1 0 "[ ]" 2
82 1 110 ARG N 1 120 SER O 2.700 2.700 3.000 3.004 3.004 3.004 0.004 1 0 "[ ]" 2
83 1 108 ASP H 1 122 ASP O 1.800 . 2.100 1.835 1.835 1.835 . 0 0 "[ ]" 2
84 1 108 ASP N 1 122 ASP O 2.700 2.700 3.000 2.820 2.820 2.820 . 0 0 "[ ]" 2
stop_
save_
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