NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
388924 |
1nct   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1nct
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 931
_Distance_constraint_stats_list.Viol_count 169
_Distance_constraint_stats_list.Viol_total 40.811
_Distance_constraint_stats_list.Viol_max 1.745
_Distance_constraint_stats_list.Viol_rms 0.1769
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0438
_Distance_constraint_stats_list.Viol_average_violations_only 0.2415
_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 16 ARG 0.000 0.000 . 0 "[ ]"
1 17 ILE 1.826 0.933 1 1 [+]
1 18 LEU 0.066 0.066 1 0 "[ ]"
1 19 THR 0.096 0.066 1 0 "[ ]"
1 20 LYS 0.074 0.074 1 0 "[ ]"
1 21 PRO 2.638 1.487 1 1 [+]
1 22 ARG 0.000 0.000 . 0 "[ ]"
1 23 SER 0.124 0.070 1 0 "[ ]"
1 24 MET 2.106 1.745 1 1 [+]
1 25 THR 0.195 0.106 1 0 "[ ]"
1 26 VAL 0.200 0.102 1 0 "[ ]"
1 27 TYR 1.658 1.344 1 1 [+]
1 28 GLU 0.103 0.065 1 0 "[ ]"
1 29 GLY 0.091 0.038 1 0 "[ ]"
1 30 GLU 0.117 0.082 1 0 "[ ]"
1 31 SER 0.082 0.082 1 0 "[ ]"
1 32 ALA 0.000 0.000 . 0 "[ ]"
1 33 ARG 0.005 0.005 1 0 "[ ]"
1 34 PHE 3.676 1.745 1 1 [+]
1 35 SER 0.006 0.006 1 0 "[ ]"
1 36 CYS 0.688 0.410 1 0 "[ ]"
1 37 ASP 0.397 0.074 1 0 "[ ]"
1 38 THR 0.120 0.069 1 0 "[ ]"
1 39 ASP 0.500 0.377 1 0 "[ ]"
1 40 GLY 0.504 0.491 1 0 "[ ]"
1 41 GLU 0.000 0.000 . 0 "[ ]"
1 42 PRO 0.205 0.123 1 0 "[ ]"
1 43 VAL 1.532 1.056 1 1 [+]
1 44 PRO 0.455 0.270 1 0 "[ ]"
1 45 THR 0.039 0.038 1 0 "[ ]"
1 46 VAL 0.521 0.274 1 0 "[ ]"
1 47 THR 0.493 0.207 1 0 "[ ]"
1 48 TRP 1.792 0.865 1 1 [+]
1 49 LEU 0.748 0.576 1 1 [+]
1 50 ARG 0.878 0.484 1 0 "[ ]"
1 51 LYS 0.191 0.084 1 0 "[ ]"
1 52 GLY 0.142 0.112 1 0 "[ ]"
1 53 GLN 0.011 0.011 1 0 "[ ]"
1 54 VAL 0.023 0.023 1 0 "[ ]"
1 55 LEU 2.916 1.031 1 1 [+]
1 56 SER 0.812 0.777 1 1 [+]
1 57 THR 2.985 0.890 1 1 [+]
1 58 SER 0.170 0.095 1 0 "[ ]"
1 59 ALA 0.075 0.063 1 0 "[ ]"
1 60 ARG 0.082 0.063 1 0 "[ ]"
1 61 HIS 1.230 0.978 1 1 [+]
1 62 GLN 0.689 0.640 1 1 [+]
1 63 VAL 6.116 1.638 1 1 [+]
1 64 THR 0.343 0.309 1 0 "[ ]"
1 65 THR 0.383 0.274 1 0 "[ ]"
1 66 THR 0.248 0.159 1 0 "[ ]"
1 67 LYS 0.159 0.159 1 0 "[ ]"
1 68 TYR 2.666 1.056 1 1 [+]
1 69 LYS 0.287 0.121 1 0 "[ ]"
1 70 SER 0.267 0.096 1 0 "[ ]"
1 71 THR 0.050 0.050 1 0 "[ ]"
1 72 PHE 8.261 1.638 1 1 [+]
1 73 GLU 0.136 0.087 1 0 "[ ]"
1 74 ILE 1.165 0.515 1 1 [+]
1 75 SER 0.266 0.168 1 0 "[ ]"
1 76 SER 0.305 0.127 1 0 "[ ]"
1 77 VAL 0.122 0.092 1 0 "[ ]"
1 78 GLN 0.009 0.009 1 0 "[ ]"
1 79 ALA 0.000 0.000 . 0 "[ ]"
1 80 SER 0.000 0.000 . 0 "[ ]"
1 81 ASP 0.261 0.168 1 0 "[ ]"
1 82 GLU 0.198 0.078 1 0 "[ ]"
1 83 GLY 0.123 0.049 1 0 "[ ]"
1 84 ASN 0.476 0.208 1 0 "[ ]"
1 85 TYR 4.289 0.880 1 1 [+]
1 86 SER 0.477 0.150 1 0 "[ ]"
1 87 VAL 0.970 0.349 1 0 "[ ]"
1 88 VAL 0.344 0.207 1 0 "[ ]"
1 89 VAL 0.408 0.349 1 0 "[ ]"
1 90 GLU 0.038 0.038 1 0 "[ ]"
1 91 ASN 0.513 0.330 1 0 "[ ]"
1 92 SER 0.638 0.330 1 0 "[ ]"
1 93 GLU 0.308 0.162 1 0 "[ ]"
1 94 GLY 0.055 0.051 1 0 "[ ]"
1 95 LYS 0.054 0.051 1 0 "[ ]"
1 96 GLN 0.017 0.017 1 0 "[ ]"
1 97 GLU 0.000 0.000 . 0 "[ ]"
1 98 ALA 2.906 0.933 1 1 [+]
1 99 GLU 0.182 0.171 1 0 "[ ]"
1 100 PHE 7.158 1.538 1 1 [+]
1 101 THR 0.562 0.310 1 0 "[ ]"
1 102 LEU 2.614 1.014 1 1 [+]
1 103 THR 0.203 0.203 1 0 "[ ]"
1 104 ILE 0.020 0.015 1 0 "[ ]"
1 105 GLN 1.551 1.344 1 1 [+]
1 106 LYS 0.409 0.225 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 16 ARG HA 1 17 ILE H 2.700 . 2.850 2.214 2.214 2.214 . 0 0 "[ ]" 1
2 1 17 ILE HA 1 18 LEU H 3.000 . 3.150 2.323 2.323 2.323 . 0 0 "[ ]" 1
3 1 18 LEU HA 1 19 THR H 3.300 . 3.450 3.516 3.516 3.516 0.066 1 0 "[ ]" 1
4 1 18 LEU HB3 1 19 THR H 3.600 . 3.750 2.527 2.527 2.527 . 0 0 "[ ]" 1
5 1 18 LEU HB2 1 19 THR H 3.800 . 3.950 3.744 3.744 3.744 . 0 0 "[ ]" 1
6 1 19 THR HA 1 20 LYS H 2.900 . 3.050 2.313 2.313 2.313 . 0 0 "[ ]" 1
7 1 19 THR HB 1 20 LYS H 4.200 . 4.350 4.022 4.022 4.022 . 0 0 "[ ]" 1
8 1 20 LYS H 1 21 PRO QD 4.500 . 4.650 4.335 4.335 4.335 . 0 0 "[ ]" 1
9 1 21 PRO QB 1 22 ARG H 4.200 . 4.350 3.526 3.526 3.526 . 0 0 "[ ]" 1
10 1 21 PRO HA 1 22 ARG H 2.700 . 2.850 2.235 2.235 2.235 . 0 0 "[ ]" 1
11 1 22 ARG HA 1 23 SER H 3.000 . 3.150 2.572 2.572 2.572 . 0 0 "[ ]" 1
12 1 22 ARG QB 1 23 SER H 4.200 . 4.350 2.377 2.377 2.377 . 0 0 "[ ]" 1
13 1 22 ARG QG 1 23 SER H 4.300 . 4.450 3.303 3.303 3.303 . 0 0 "[ ]" 1
14 1 22 ARG QD 1 23 SER H 5.000 2.500 5.150 4.641 4.641 4.641 . 0 0 "[ ]" 1
15 1 23 SER HA 1 24 MET H 3.200 . 3.350 2.757 2.757 2.757 . 0 0 "[ ]" 1
16 1 23 SER HB3 1 24 MET H 3.000 . 3.150 2.061 2.061 2.061 . 0 0 "[ ]" 1
17 1 23 SER HB2 1 24 MET H 2.700 . 2.850 2.887 2.887 2.887 0.037 1 0 "[ ]" 1
18 1 24 MET HA 1 25 THR H 2.600 . 2.750 2.622 2.622 2.622 . 0 0 "[ ]" 1
19 1 24 MET HB3 1 25 THR H 2.900 . 3.050 2.723 2.723 2.723 . 0 0 "[ ]" 1
20 1 24 MET HB2 1 25 THR H 3.600 . 3.750 3.856 3.856 3.856 0.106 1 0 "[ ]" 1
21 1 25 THR HA 1 26 VAL MG1 4.400 . 4.550 3.548 3.548 3.548 . 0 0 "[ ]" 1
22 1 25 THR HA 1 26 VAL MG2 5.200 2.700 5.350 3.580 3.580 3.580 . 0 0 "[ ]" 1
23 1 25 THR HA 1 26 VAL H 2.900 . 3.050 2.196 2.196 2.196 . 0 0 "[ ]" 1
24 1 25 THR HB 1 26 VAL H 4.100 . 4.250 4.333 4.333 4.333 0.083 1 0 "[ ]" 1
25 1 26 VAL HB 1 27 TYR H 3.400 . 3.550 2.355 2.355 2.355 . 0 0 "[ ]" 1
26 1 26 VAL MG1 1 27 TYR H 4.400 . 4.550 3.785 3.785 3.785 . 0 0 "[ ]" 1
27 1 26 VAL MG2 1 27 TYR H 4.600 2.100 4.750 3.156 3.156 3.156 . 0 0 "[ ]" 1
28 1 27 TYR HB2 1 28 GLU H 3.300 . 3.450 3.515 3.515 3.515 0.065 1 0 "[ ]" 1
29 1 27 TYR HB3 1 28 GLU H 3.500 . 3.650 2.925 2.925 2.925 . 0 0 "[ ]" 1
30 1 27 TYR HA 1 28 GLU H 3.500 . 3.650 3.493 3.493 3.493 . 0 0 "[ ]" 1
31 1 28 GLU QB 1 29 GLY H 3.900 . 4.050 1.917 1.917 1.917 . 0 0 "[ ]" 1
32 1 28 GLU HG3 1 29 GLY H 3.300 . 3.450 1.928 1.928 1.928 . 0 0 "[ ]" 1
33 1 28 GLU HG2 1 29 GLY H 3.200 . 3.350 3.388 3.388 3.388 0.038 1 0 "[ ]" 1
34 1 29 GLY HA2 1 30 GLU H 3.200 . 3.350 2.633 2.633 2.633 . 0 0 "[ ]" 1
35 1 29 GLY HA3 1 30 GLU H 3.400 . 3.550 3.584 3.584 3.584 0.034 1 0 "[ ]" 1
36 1 30 GLU HA 1 31 SER H 3.300 . 3.450 3.532 3.532 3.532 0.082 1 0 "[ ]" 1
37 1 30 GLU QB 1 31 SER H 4.100 . 4.250 1.865 1.865 1.865 . 0 0 "[ ]" 1
38 1 31 SER QB 1 32 ALA H 4.300 . 4.450 4.013 4.013 4.013 . 0 0 "[ ]" 1
39 1 31 SER HA 1 32 ALA H 3.200 . 3.350 2.732 2.732 2.732 . 0 0 "[ ]" 1
40 1 32 ALA HA 1 33 ARG H 3.000 . 3.150 2.213 2.213 2.213 . 0 0 "[ ]" 1
41 1 32 ALA MB 1 33 ARG H 4.200 . 4.350 3.306 3.306 3.306 . 0 0 "[ ]" 1
42 1 33 ARG HA 1 34 PHE H 2.900 . 3.050 2.281 2.281 2.281 . 0 0 "[ ]" 1
43 1 34 PHE QB 1 35 SER H 3.800 . 3.950 2.311 2.311 2.311 . 0 0 "[ ]" 1
44 1 34 PHE HA 1 35 SER H 3.100 . 3.250 2.550 2.550 2.550 . 0 0 "[ ]" 1
45 1 35 SER QB 1 36 CYS H 3.800 . 3.950 3.717 3.717 3.717 . 0 0 "[ ]" 1
46 1 35 SER HA 1 36 CYS H 3.000 . 3.150 2.160 2.160 2.160 . 0 0 "[ ]" 1
47 1 36 CYS HA 1 37 ASP H 2.700 . 2.850 2.260 2.260 2.260 . 0 0 "[ ]" 1
48 1 36 CYS HB2 1 37 ASP H 3.400 . 3.550 3.573 3.573 3.573 0.023 1 0 "[ ]" 1
49 1 37 ASP HA 1 38 THR MG 4.300 . 4.450 3.574 3.574 3.574 . 0 0 "[ ]" 1
50 1 37 ASP HA 1 38 THR H 3.000 . 3.150 2.206 2.206 2.206 . 0 0 "[ ]" 1
51 1 37 ASP HB2 1 38 THR H 4.100 . 4.250 4.301 4.301 4.301 0.051 1 0 "[ ]" 1
52 1 38 THR MG 1 39 ASP H 4.800 2.300 4.950 4.170 4.170 4.170 . 0 0 "[ ]" 1
53 1 38 THR HB 1 39 ASP H 3.100 . 3.250 3.319 3.319 3.319 0.069 1 0 "[ ]" 1
54 1 38 THR HA 1 39 ASP H 2.800 . 2.950 2.194 2.194 2.194 . 0 0 "[ ]" 1
55 1 39 ASP HB3 1 40 GLY H 3.400 . 3.550 2.650 2.650 2.650 . 0 0 "[ ]" 1
56 1 39 ASP HB2 1 40 GLY H 3.800 . 3.950 3.963 3.963 3.963 0.013 1 0 "[ ]" 1
57 1 39 ASP HA 1 40 GLY H 3.100 . 3.250 2.432 2.432 2.432 . 0 0 "[ ]" 1
58 1 40 GLY HA3 1 41 GLU H 3.300 . 3.450 2.796 2.796 2.796 . 0 0 "[ ]" 1
59 1 40 GLY HA2 1 41 GLU H 3.100 . 3.250 2.465 2.465 2.465 . 0 0 "[ ]" 1
60 1 42 PRO QB 1 43 VAL H 4.300 . 4.450 3.281 3.281 3.281 . 0 0 "[ ]" 1
61 1 42 PRO QG 1 43 VAL H 5.100 2.600 5.250 2.518 2.518 2.518 0.082 1 0 "[ ]" 1
62 1 42 PRO HA 1 43 VAL H 3.200 . 3.350 3.473 3.473 3.473 0.123 1 0 "[ ]" 1
63 1 43 VAL MG2 1 44 PRO QD 5.500 3.000 5.650 3.092 3.092 3.092 . 0 0 "[ ]" 1
64 1 43 VAL MG1 1 44 PRO QD 4.700 2.200 4.850 1.930 1.930 1.930 0.270 1 0 "[ ]" 1
65 1 44 PRO HB2 1 45 THR H 3.000 . 3.150 2.194 2.194 2.194 . 0 0 "[ ]" 1
66 1 44 PRO HB3 1 45 THR H 3.300 . 3.450 3.330 3.330 3.330 . 0 0 "[ ]" 1
67 1 44 PRO HA 1 45 THR H 2.700 . 2.850 2.661 2.661 2.661 . 0 0 "[ ]" 1
68 1 45 THR HB 1 46 VAL H 3.600 . 3.750 3.751 3.751 3.751 0.001 1 0 "[ ]" 1
69 1 45 THR HA 1 46 VAL H 3.200 . 3.350 2.309 2.309 2.309 . 0 0 "[ ]" 1
70 1 45 THR MG 1 46 VAL H 4.300 . 4.450 2.358 2.358 2.358 . 0 0 "[ ]" 1
71 1 46 VAL MG1 1 47 THR H 4.400 . 4.550 3.830 3.830 3.830 . 0 0 "[ ]" 1
72 1 46 VAL MG2 1 47 THR H 4.600 2.100 4.750 2.496 2.496 2.496 . 0 0 "[ ]" 1
73 1 47 THR HA 1 48 TRP H 3.100 . 3.250 2.205 2.205 2.205 . 0 0 "[ ]" 1
74 1 47 THR HB 1 48 TRP H 4.000 . 4.150 4.315 4.315 4.315 0.165 1 0 "[ ]" 1
75 1 48 TRP HA 1 49 LEU MD2 4.000 . 4.150 3.310 3.310 3.310 . 0 0 "[ ]" 1
76 1 48 TRP HB2 1 49 LEU H 4.700 2.200 4.850 4.199 4.199 4.199 . 0 0 "[ ]" 1
77 1 48 TRP HB3 1 49 LEU H 4.200 . 4.350 3.407 3.407 3.407 . 0 0 "[ ]" 1
78 1 48 TRP HA 1 49 LEU H 3.200 . 3.350 2.234 2.234 2.234 . 0 0 "[ ]" 1
79 1 49 LEU HA 1 50 ARG H 3.200 . 3.350 2.273 2.273 2.273 . 0 0 "[ ]" 1
80 1 49 LEU QD 1 50 ARG H 5.500 3.000 5.650 3.722 3.722 3.722 . 0 0 "[ ]" 1
81 1 50 ARG HA 1 51 LYS H 3.300 . 3.450 3.534 3.534 3.534 0.084 1 0 "[ ]" 1
82 1 51 LYS HA 1 52 GLY H 3.400 . 3.550 2.962 2.962 2.962 . 0 0 "[ ]" 1
83 1 51 LYS HB2 1 52 GLY H 4.100 . 4.250 4.279 4.279 4.279 0.029 1 0 "[ ]" 1
84 1 51 LYS HB3 1 52 GLY H 4.500 . 4.650 4.185 4.185 4.185 . 0 0 "[ ]" 1
85 1 52 GLY HA3 1 53 GLN H 3.600 . 3.750 3.532 3.532 3.532 . 0 0 "[ ]" 1
86 1 52 GLY HA2 1 53 GLN H 3.300 . 3.450 2.963 2.963 2.963 . 0 0 "[ ]" 1
87 1 53 GLN H 1 54 VAL MG1 6.200 3.700 6.350 5.134 5.134 5.134 . 0 0 "[ ]" 1
88 1 53 GLN HA 1 54 VAL H 3.200 . 3.350 2.373 2.373 2.373 . 0 0 "[ ]" 1
89 1 53 GLN QG 1 54 VAL H 4.600 2.100 4.750 3.684 3.684 3.684 . 0 0 "[ ]" 1
90 1 54 VAL HA 1 55 LEU QD 4.500 . 4.650 3.546 3.546 3.546 . 0 0 "[ ]" 1
91 1 54 VAL HA 1 55 LEU H 3.000 . 3.150 2.195 2.195 2.195 . 0 0 "[ ]" 1
92 1 54 VAL HB 1 55 LEU H 4.200 . 4.350 3.971 3.971 3.971 . 0 0 "[ ]" 1
93 1 55 LEU HG 1 56 SER H 5.200 2.700 5.350 5.000 5.000 5.000 . 0 0 "[ ]" 1
94 1 55 LEU QD 1 56 SER H 5.300 3.000 5.450 3.901 3.901 3.901 . 0 0 "[ ]" 1
95 1 55 LEU QB 1 56 SER H 4.400 . 4.550 2.720 2.720 2.720 . 0 0 "[ ]" 1
96 1 55 LEU HA 1 56 SER H 3.300 . 3.450 3.485 3.485 3.485 0.035 1 0 "[ ]" 1
97 1 56 SER HA 1 57 THR H 3.100 . 3.250 2.297 2.297 2.297 . 0 0 "[ ]" 1
98 1 56 SER QB 1 57 THR H 4.000 . 4.150 3.799 3.799 3.799 . 0 0 "[ ]" 1
99 1 57 THR HA 1 58 SER H 3.400 . 3.550 2.742 2.742 2.742 . 0 0 "[ ]" 1
100 1 57 THR MG 1 58 SER H 5.000 2.500 5.150 4.307 4.307 4.307 . 0 0 "[ ]" 1
101 1 58 SER HA 1 59 ALA H 3.400 . 3.550 3.562 3.562 3.562 0.012 1 0 "[ ]" 1
102 1 60 ARG H 1 61 HIS QB 5.300 2.800 5.450 4.784 4.784 4.784 . 0 0 "[ ]" 1
103 1 59 ALA HA 1 60 ARG H 3.300 . 3.450 3.513 3.513 3.513 0.063 1 0 "[ ]" 1
104 1 60 ARG H 1 61 HIS HA 5.000 2.500 5.150 4.890 4.890 4.890 . 0 0 "[ ]" 1
105 1 60 ARG HA 1 61 HIS H 3.300 . 3.450 3.469 3.469 3.469 0.019 1 0 "[ ]" 1
106 1 60 ARG QB 1 61 HIS H 4.200 . 4.350 2.949 2.949 2.949 . 0 0 "[ ]" 1
107 1 60 ARG QG 1 61 HIS H 4.000 . 4.150 3.737 3.737 3.737 . 0 0 "[ ]" 1
108 1 61 HIS HA 1 62 GLN H 2.800 . 2.950 2.496 2.496 2.496 . 0 0 "[ ]" 1
109 1 61 HIS QB 1 62 GLN H . . 3.450 2.538 2.538 2.538 . 0 0 "[ ]" 1
110 1 62 GLN QG 1 63 VAL H 4.800 2.300 4.950 3.783 3.783 3.783 . 0 0 "[ ]" 1
111 1 63 VAL QG 1 64 THR H . 2.200 4.550 1.891 1.891 1.891 0.309 1 0 "[ ]" 1
112 1 63 VAL HB 1 64 THR H 3.900 . 4.050 3.878 3.878 3.878 . 0 0 "[ ]" 1
113 1 63 VAL HA 1 64 THR H 3.100 . 3.250 2.622 2.622 2.622 . 0 0 "[ ]" 1
114 1 64 THR HA 1 65 THR H 2.600 . 2.750 2.552 2.552 2.552 . 0 0 "[ ]" 1
115 1 65 THR HA 1 66 THR H 2.800 . 2.950 2.385 2.385 2.385 . 0 0 "[ ]" 1
116 1 65 THR HB 1 66 THR H 3.900 . 4.050 3.679 3.679 3.679 . 0 0 "[ ]" 1
117 1 66 THR HB 1 67 LYS H 3.900 . 4.050 1.924 1.924 1.924 . 0 0 "[ ]" 1
118 1 66 THR HA 1 67 LYS H 3.200 . 3.350 3.509 3.509 3.509 0.159 1 0 "[ ]" 1
119 1 67 LYS HB2 1 68 TYR H 2.600 . 2.750 2.066 2.066 2.066 . 0 0 "[ ]" 1
120 1 67 LYS HB3 1 68 TYR H 2.900 . 3.050 2.870 2.870 2.870 . 0 0 "[ ]" 1
121 1 67 LYS QG 1 68 TYR H 4.200 . 4.350 3.882 3.882 3.882 . 0 0 "[ ]" 1
122 1 67 LYS HA 1 68 TYR H 3.500 . 3.650 3.575 3.575 3.575 . 0 0 "[ ]" 1
123 1 68 TYR HA 1 69 LYS H 3.000 . 3.150 2.975 2.975 2.975 . 0 0 "[ ]" 1
124 1 68 TYR HB2 1 69 LYS H 3.700 . 3.850 3.926 3.926 3.926 0.076 1 0 "[ ]" 1
125 1 68 TYR HB3 1 69 LYS H 4.200 . 4.350 4.471 4.471 4.471 0.121 1 0 "[ ]" 1
126 1 69 LYS QB 1 70 SER H 4.300 . 4.450 3.497 3.497 3.497 . 0 0 "[ ]" 1
127 1 69 LYS HA 1 70 SER H 3.000 . 3.150 2.210 2.210 2.210 . 0 0 "[ ]" 1
128 1 70 SER HA 1 71 THR MG 4.500 . 4.650 3.726 3.726 3.726 . 0 0 "[ ]" 1
129 1 70 SER HA 1 71 THR H 2.900 . 3.050 2.539 2.539 2.539 . 0 0 "[ ]" 1
130 1 70 SER HG 1 71 THR H 3.800 . 3.950 1.889 1.889 1.889 . 0 0 "[ ]" 1
131 1 70 SER HB3 1 71 THR H 5.000 2.500 5.150 3.137 3.137 3.137 . 0 0 "[ ]" 1
132 1 71 THR MG 1 72 PHE H 4.800 2.300 4.950 3.636 3.636 3.636 . 0 0 "[ ]" 1
133 1 71 THR HA 1 72 PHE H 2.800 . 2.950 2.267 2.267 2.267 . 0 0 "[ ]" 1
134 1 71 THR HB 1 72 PHE H 3.300 . 3.450 3.089 3.089 3.089 . 0 0 "[ ]" 1
135 1 71 THR MG 1 72 PHE HA 6.300 3.800 6.450 5.433 5.433 5.433 . 0 0 "[ ]" 1
136 1 72 PHE HA 1 73 GLU H 2.800 . 2.950 2.221 2.221 2.221 . 0 0 "[ ]" 1
137 1 73 GLU HA 1 74 ILE H 2.800 . 2.950 2.295 2.295 2.295 . 0 0 "[ ]" 1
138 1 74 ILE HB 1 75 SER H 3.700 . 3.850 4.018 4.018 4.018 0.168 1 0 "[ ]" 1
139 1 75 SER HB2 1 76 SER H 3.600 . 3.750 3.837 3.837 3.837 0.087 1 0 "[ ]" 1
140 1 76 SER HB3 1 77 VAL H 3.200 . 3.350 3.442 3.442 3.442 0.092 1 0 "[ ]" 1
141 1 74 ILE MG 1 77 VAL HA 5.500 3.000 5.650 4.004 4.004 4.004 . 0 0 "[ ]" 1
142 1 77 VAL HA 1 78 GLN H 2.900 . 3.050 2.259 2.259 2.259 . 0 0 "[ ]" 1
143 1 78 GLN HB3 1 79 ALA H 3.900 . 4.050 2.378 2.378 2.378 . 0 0 "[ ]" 1
144 1 78 GLN HB2 1 79 ALA H 3.000 . 3.150 2.303 2.303 2.303 . 0 0 "[ ]" 1
145 1 79 ALA MB 1 80 SER H 4.100 . 4.250 3.577 3.577 3.577 . 0 0 "[ ]" 1
146 1 79 ALA HA 1 80 SER H 3.100 . 3.250 3.046 3.046 3.046 . 0 0 "[ ]" 1
147 1 80 SER QB 1 81 ASP H 4.200 . 4.350 3.631 3.631 3.631 . 0 0 "[ ]" 1
148 1 80 SER HA 1 81 ASP H 3.200 . 3.350 3.163 3.163 3.163 . 0 0 "[ ]" 1
149 1 81 ASP H 1 82 GLU QG 6.000 3.500 6.150 5.213 5.213 5.213 . 0 0 "[ ]" 1
150 1 81 ASP H 1 82 GLU HA 5.000 2.500 5.150 4.680 4.680 4.680 . 0 0 "[ ]" 1
151 1 81 ASP HA 1 82 GLU H 3.300 . 3.450 3.442 3.442 3.442 . 0 0 "[ ]" 1
152 1 81 ASP HB3 1 82 GLU H 3.800 . 3.950 3.657 3.657 3.657 . 0 0 "[ ]" 1
153 1 82 GLU HA 1 104 ILE MD 4.300 . 4.450 2.546 2.546 2.546 . 0 0 "[ ]" 1
154 1 82 GLU HG2 1 83 GLY H 3.100 . 3.250 3.273 3.273 3.273 0.023 1 0 "[ ]" 1
155 1 82 GLU HG3 1 83 GLY H 3.400 . 3.550 3.599 3.599 3.599 0.049 1 0 "[ ]" 1
156 1 82 GLU HA 1 83 GLY H 3.400 . 3.550 2.706 2.706 2.706 . 0 0 "[ ]" 1
157 1 82 GLU QB 1 83 GLY H 4.100 . 4.250 1.949 1.949 1.949 . 0 0 "[ ]" 1
158 1 83 GLY HA3 1 84 ASN H 3.000 . 3.150 2.327 2.327 2.327 . 0 0 "[ ]" 1
159 1 83 GLY HA2 1 84 ASN H 3.300 . 3.450 3.496 3.496 3.496 0.046 1 0 "[ ]" 1
160 1 84 ASN HA 1 85 TYR H 3.000 . 3.150 2.136 2.136 2.136 . 0 0 "[ ]" 1
161 1 84 ASN HB2 1 85 TYR H 4.100 . 4.250 4.458 4.458 4.458 0.208 1 0 "[ ]" 1
162 1 84 ASN HB3 1 85 TYR H 4.400 . 4.550 3.725 3.725 3.725 . 0 0 "[ ]" 1
163 1 85 TYR HA 1 86 SER H 2.800 . 2.950 2.445 2.445 2.445 . 0 0 "[ ]" 1
164 1 85 TYR QB 1 86 SER H 4.200 . 4.350 2.933 2.933 2.933 . 0 0 "[ ]" 1
165 1 86 SER HA 1 87 VAL H 2.800 . 2.950 2.715 2.715 2.715 . 0 0 "[ ]" 1
166 1 87 VAL H 1 88 VAL MG1 4.800 2.300 4.950 3.839 3.839 3.839 . 0 0 "[ ]" 1
167 1 86 SER HB2 1 87 VAL H 3.100 . 3.250 2.284 2.284 2.284 . 0 0 "[ ]" 1
168 1 87 VAL HA 1 88 VAL H 3.000 . 3.150 2.235 2.235 2.235 . 0 0 "[ ]" 1
169 1 87 VAL MG1 1 88 VAL H 4.900 2.400 5.050 4.157 4.157 4.157 . 0 0 "[ ]" 1
170 1 87 VAL MG2 1 88 VAL H 4.500 . 4.650 3.020 3.020 3.020 . 0 0 "[ ]" 1
171 1 88 VAL HA 1 89 VAL H 2.700 . 2.850 2.379 2.379 2.379 . 0 0 "[ ]" 1
172 1 90 GLU QB 1 91 ASN H 3.800 . 3.950 1.987 1.987 1.987 . 0 0 "[ ]" 1
173 1 90 GLU QG 1 91 ASN H 4.300 . 4.450 2.991 2.991 2.991 . 0 0 "[ ]" 1
174 1 90 GLU HA 1 91 ASN H 2.700 . 2.850 2.835 2.835 2.835 . 0 0 "[ ]" 1
175 1 91 ASN HA 1 92 SER H 3.000 . 3.150 2.633 2.633 2.633 . 0 0 "[ ]" 1
176 1 91 ASN HB2 1 92 SER H 3.500 . 3.650 2.910 2.910 2.910 . 0 0 "[ ]" 1
177 1 91 ASN HB3 1 92 SER H 3.200 . 3.350 3.680 3.680 3.680 0.330 1 0 "[ ]" 1
178 1 92 SER HA 1 93 GLU H 3.200 . 3.350 3.512 3.512 3.512 0.162 1 0 "[ ]" 1
179 1 92 SER QB 1 93 GLU H 4.200 . 4.350 3.443 3.443 3.443 . 0 0 "[ ]" 1
180 1 93 GLU HA 1 94 GLY H 3.300 . 3.450 3.454 3.454 3.454 0.004 1 0 "[ ]" 1
181 1 93 GLU QB 1 94 GLY H 4.200 . 4.350 3.742 3.742 3.742 . 0 0 "[ ]" 1
182 1 93 GLU QG 1 94 GLY H 3.900 . 4.050 2.439 2.439 2.439 . 0 0 "[ ]" 1
183 1 95 LYS QD 1 96 GLN H 4.600 2.100 4.750 3.726 3.726 3.726 . 0 0 "[ ]" 1
184 1 96 GLN HG2 1 97 GLU H 3.100 . 3.250 1.939 1.939 1.939 . 0 0 "[ ]" 1
185 1 96 GLN HG3 1 97 GLU H 3.200 . 3.350 2.314 2.314 2.314 . 0 0 "[ ]" 1
186 1 96 GLN HA 1 97 GLU H 2.900 . 3.050 2.571 2.571 2.571 . 0 0 "[ ]" 1
187 1 97 GLU HA 1 98 ALA MB 5.000 2.500 5.150 3.592 3.592 3.592 . 0 0 "[ ]" 1
188 1 97 GLU HA 1 98 ALA H 2.900 . 3.050 2.567 2.567 2.567 . 0 0 "[ ]" 1
189 1 97 GLU QB 1 98 ALA H 4.200 . 4.350 2.244 2.244 2.244 . 0 0 "[ ]" 1
190 1 97 GLU QG 1 98 ALA H 4.100 . 4.250 3.633 3.633 3.633 . 0 0 "[ ]" 1
191 1 98 ALA HA 1 99 GLU H 2.800 . 2.950 2.537 2.537 2.537 . 0 0 "[ ]" 1
192 1 98 ALA MB 1 99 GLU H 4.300 . 4.450 2.580 2.580 2.580 . 0 0 "[ ]" 1
193 1 99 GLU QG 1 100 PHE H 4.700 2.200 4.850 3.912 3.912 3.912 . 0 0 "[ ]" 1
194 1 99 GLU QB 1 100 PHE H 4.200 . 4.350 2.822 2.822 2.822 . 0 0 "[ ]" 1
195 1 99 GLU HA 1 100 PHE H 3.000 . 3.150 2.332 2.332 2.332 . 0 0 "[ ]" 1
196 1 100 PHE HB2 1 101 THR H 3.200 . 3.350 3.383 3.383 3.383 0.033 1 0 "[ ]" 1
197 1 100 PHE HB3 1 101 THR H 4.000 . 4.150 4.253 4.253 4.253 0.103 1 0 "[ ]" 1
198 1 100 PHE HA 1 101 THR H 3.000 . 3.150 2.243 2.243 2.243 . 0 0 "[ ]" 1
199 1 101 THR HA 1 102 LEU H 3.000 . 3.150 2.130 2.130 2.130 . 0 0 "[ ]" 1
200 1 101 THR HB 1 102 LEU H 3.800 . 3.950 3.507 3.507 3.507 . 0 0 "[ ]" 1
201 1 102 LEU QB 1 103 THR H 4.400 . 4.550 3.852 3.852 3.852 . 0 0 "[ ]" 1
202 1 102 LEU QD 1 103 THR H 4.400 . 4.550 3.666 3.666 3.666 . 0 0 "[ ]" 1
203 1 102 LEU HG 1 103 THR H 4.700 2.200 4.850 5.053 5.053 5.053 0.203 1 0 "[ ]" 1
204 1 103 THR HA 1 104 ILE MG 4.300 . 4.450 3.210 3.210 3.210 . 0 0 "[ ]" 1
205 1 103 THR HB 1 104 ILE H 3.600 . 3.750 3.169 3.169 3.169 . 0 0 "[ ]" 1
206 1 103 THR HA 1 104 ILE H 3.000 . 3.150 2.370 2.370 2.370 . 0 0 "[ ]" 1
207 1 104 ILE MG 1 105 GLN H 5.000 2.500 5.150 4.302 4.302 4.302 . 0 0 "[ ]" 1
208 1 104 ILE MD 1 105 GLN H 4.600 2.100 4.750 3.911 3.911 3.911 . 0 0 "[ ]" 1
209 1 104 ILE HA 1 105 GLN H 3.200 . 3.350 2.732 2.732 2.732 . 0 0 "[ ]" 1
210 1 105 GLN HA 1 106 LYS H 2.500 . 2.650 2.188 2.188 2.188 . 0 0 "[ ]" 1
211 1 17 ILE HA 1 17 ILE QG 3.600 . 3.750 2.318 2.318 2.318 . 0 0 "[ ]" 1
212 1 17 ILE HA 1 17 ILE MG 3.500 . 3.650 2.385 2.385 2.385 . 0 0 "[ ]" 1
213 1 18 LEU H 1 18 LEU HB3 3.600 . 3.750 2.587 2.587 2.587 . 0 0 "[ ]" 1
214 1 18 LEU H 1 18 LEU HB2 3.300 . 3.450 2.242 2.242 2.242 . 0 0 "[ ]" 1
215 1 19 THR H 1 19 THR HB 3.800 . 3.950 2.808 2.808 2.808 . 0 0 "[ ]" 1
216 1 19 THR HA 1 19 THR MG 3.300 . 3.450 2.412 2.412 2.412 . 0 0 "[ ]" 1
217 1 22 ARG H 1 22 ARG QB 3.700 . 3.850 2.367 2.367 2.367 . 0 0 "[ ]" 1
218 1 22 ARG H 1 22 ARG QG 3.900 . 4.050 1.999 1.999 1.999 . 0 0 "[ ]" 1
219 1 22 ARG H 1 22 ARG QD 4.500 . 4.650 3.547 3.547 3.547 . 0 0 "[ ]" 1
220 1 22 ARG HA 1 22 ARG QG 4.400 . 4.550 3.302 3.302 3.302 . 0 0 "[ ]" 1
221 1 23 SER H 1 23 SER HB3 3.400 . 3.550 3.620 3.620 3.620 0.070 1 0 "[ ]" 1
222 1 23 SER H 1 23 SER HB2 3.700 . 3.850 2.491 2.491 2.491 . 0 0 "[ ]" 1
223 1 23 SER HA 1 23 SER HB3 2.400 . 2.550 2.423 2.423 2.423 . 0 0 "[ ]" 1
224 1 24 MET H 1 24 MET HB3 3.100 . 3.250 3.371 3.371 3.371 0.121 1 0 "[ ]" 1
225 1 24 MET H 1 24 MET HB2 3.200 . 3.350 3.086 3.086 3.086 . 0 0 "[ ]" 1
226 1 24 MET H 1 24 MET ME 5.700 3.200 5.850 4.756 4.756 4.756 . 0 0 "[ ]" 1
227 1 24 MET HA 1 24 MET HG2 3.300 . 3.450 3.546 3.546 3.546 0.096 1 0 "[ ]" 1
228 1 24 MET HA 1 24 MET HG3 3.500 . 3.650 2.555 2.555 2.555 . 0 0 "[ ]" 1
229 1 25 THR H 1 25 THR HB 3.000 . 3.150 2.913 2.913 2.913 . 0 0 "[ ]" 1
230 1 25 THR H 1 25 THR MG 4.500 . 4.650 3.947 3.947 3.947 . 0 0 "[ ]" 1
231 1 25 THR HA 1 25 THR MG 3.600 . 3.750 2.388 2.388 2.388 . 0 0 "[ ]" 1
232 1 26 VAL H 1 26 VAL HB 3.500 . 3.650 3.752 3.752 3.752 0.102 1 0 "[ ]" 1
233 1 26 VAL H 1 26 VAL MG1 4.400 . 4.550 2.699 2.699 2.699 . 0 0 "[ ]" 1
234 1 26 VAL H 1 26 VAL MG2 4.300 . 4.450 1.961 1.961 1.961 . 0 0 "[ ]" 1
235 1 26 VAL HA 1 26 VAL HB 2.600 . 2.750 2.460 2.460 2.460 . 0 0 "[ ]" 1
236 1 26 VAL HA 1 26 VAL MG1 3.500 . 3.650 2.329 2.329 2.329 . 0 0 "[ ]" 1
237 1 26 VAL HA 1 26 VAL MG2 3.500 . 3.650 3.187 3.187 3.187 . 0 0 "[ ]" 1
238 1 27 TYR H 1 27 TYR HB2 3.500 . 3.650 2.152 2.152 2.152 . 0 0 "[ ]" 1
239 1 27 TYR H 1 27 TYR HB3 3.300 . 3.450 2.889 2.889 2.889 . 0 0 "[ ]" 1
240 1 27 TYR HA 1 27 TYR HB2 2.700 . 2.850 2.733 2.733 2.733 . 0 0 "[ ]" 1
241 1 27 TYR HA 1 27 TYR HB3 2.900 . 3.050 2.966 2.966 2.966 . 0 0 "[ ]" 1
242 1 28 GLU H 1 28 GLU HG3 3.000 . 3.150 3.039 3.039 3.039 . 0 0 "[ ]" 1
243 1 28 GLU H 1 28 GLU HG2 3.100 . 3.250 2.266 2.266 2.266 . 0 0 "[ ]" 1
244 1 28 GLU H 1 28 GLU QB 3.600 . 3.750 3.175 3.175 3.175 . 0 0 "[ ]" 1
245 1 28 GLU HA 1 28 GLU HB2 2.800 . 2.950 2.515 2.515 2.515 . 0 0 "[ ]" 1
246 1 28 GLU HA 1 28 GLU HB3 2.400 . 2.550 2.443 2.443 2.443 . 0 0 "[ ]" 1
247 1 30 GLU HA 1 30 GLU HG2 2.900 . 3.050 2.238 2.238 2.238 . 0 0 "[ ]" 1
248 1 30 GLU HA 1 30 GLU HG3 4.000 . 4.150 3.495 3.495 3.495 . 0 0 "[ ]" 1
249 1 31 SER H 1 31 SER HA 3.000 . 3.150 2.847 2.847 2.847 . 0 0 "[ ]" 1
250 1 31 SER HA 1 31 SER HB2 2.600 . 2.750 2.696 2.696 2.696 . 0 0 "[ ]" 1
251 1 31 SER HA 1 31 SER HB3 2.800 . 2.950 2.309 2.309 2.309 . 0 0 "[ ]" 1
252 1 36 CYS H 1 36 CYS HG 3.800 . 3.950 3.577 3.577 3.577 . 0 0 "[ ]" 1
253 1 36 CYS H 1 36 CYS HB2 3.500 . 3.650 3.702 3.702 3.702 0.052 1 0 "[ ]" 1
254 1 36 CYS H 1 36 CYS HB3 3.600 . 3.750 3.018 3.018 3.018 . 0 0 "[ ]" 1
255 1 36 CYS HA 1 36 CYS HB2 2.600 . 2.750 2.493 2.493 2.493 . 0 0 "[ ]" 1
256 1 36 CYS HA 1 36 CYS HB3 3.000 . 3.150 2.458 2.458 2.458 . 0 0 "[ ]" 1
257 1 37 ASP H 1 37 ASP HB2 3.200 . 3.350 2.542 2.542 2.542 . 0 0 "[ ]" 1
258 1 37 ASP H 1 37 ASP HB3 3.400 . 3.550 3.602 3.602 3.602 0.052 1 0 "[ ]" 1
259 1 37 ASP HA 1 37 ASP HB2 2.800 . 2.950 3.018 3.018 3.018 0.068 1 0 "[ ]" 1
260 1 38 THR H 1 38 THR MG 4.800 2.300 4.950 2.520 2.520 2.520 . 0 0 "[ ]" 1
261 1 39 ASP H 1 39 ASP HB3 3.400 . 3.550 3.503 3.503 3.503 . 0 0 "[ ]" 1
262 1 39 ASP HA 1 39 ASP HB2 2.800 . 2.950 2.991 2.991 2.991 0.041 1 0 "[ ]" 1
263 1 39 ASP HA 1 39 ASP HB3 2.900 . 3.050 2.661 2.661 2.661 . 0 0 "[ ]" 1
264 1 40 GLY H 1 40 GLY HA2 3.000 . 3.150 2.800 2.800 2.800 . 0 0 "[ ]" 1
265 1 41 GLU H 1 41 GLU QG 4.600 2.100 4.750 4.073 4.073 4.073 . 0 0 "[ ]" 1
266 1 43 VAL H 1 43 VAL MG2 4.200 . 4.350 3.312 3.312 3.312 . 0 0 "[ ]" 1
267 1 43 VAL H 1 43 VAL MG1 4.500 . 4.650 3.747 3.747 3.747 . 0 0 "[ ]" 1
268 1 43 VAL H 1 43 VAL HB 2.900 . 3.050 2.650 2.650 2.650 . 0 0 "[ ]" 1
269 1 43 VAL HA 1 43 VAL HB 2.900 . 3.050 3.023 3.023 3.023 . 0 0 "[ ]" 1
270 1 45 THR H 1 45 THR MG 4.600 2.100 4.750 3.971 3.971 3.971 . 0 0 "[ ]" 1
271 1 45 THR H 1 45 THR HB 3.200 . 3.350 2.971 2.971 2.971 . 0 0 "[ ]" 1
272 1 46 VAL H 1 46 VAL MG2 4.700 2.200 4.850 3.888 3.888 3.888 . 0 0 "[ ]" 1
273 1 46 VAL H 1 46 VAL MG1 4.300 . 4.450 2.064 2.064 2.064 . 0 0 "[ ]" 1
274 1 46 VAL H 1 46 VAL HB 3.200 . 3.350 2.914 2.914 2.914 . 0 0 "[ ]" 1
275 1 46 VAL HA 1 46 VAL HB 2.900 . 3.050 2.540 2.540 2.540 . 0 0 "[ ]" 1
276 1 46 VAL HA 1 46 VAL MG1 3.500 . 3.650 3.174 3.174 3.174 . 0 0 "[ ]" 1
277 1 46 VAL HA 1 46 VAL MG2 3.600 . 3.750 2.255 2.255 2.255 . 0 0 "[ ]" 1
278 1 47 THR H 1 47 THR MG 4.600 2.100 4.750 3.912 3.912 3.912 . 0 0 "[ ]" 1
279 1 47 THR H 1 47 THR HB 3.200 . 3.350 2.758 2.758 2.758 . 0 0 "[ ]" 1
280 1 48 TRP HA 1 48 TRP HB2 2.700 . 2.850 3.014 3.014 3.014 0.164 1 0 "[ ]" 1
281 1 49 LEU H 1 49 LEU HG 4.100 . 4.250 2.791 2.791 2.791 . 0 0 "[ ]" 1
282 1 49 LEU HA 1 49 LEU MD1 4.700 2.200 4.850 3.955 3.955 3.955 . 0 0 "[ ]" 1
283 1 49 LEU HA 1 49 LEU MD2 4.400 . 4.550 3.716 3.716 3.716 . 0 0 "[ ]" 1
284 1 50 ARG H 1 50 ARG HB2 3.400 . 3.550 3.494 3.494 3.494 . 0 0 "[ ]" 1
285 1 50 ARG H 1 50 ARG HB3 2.800 . 2.950 2.865 2.865 2.865 . 0 0 "[ ]" 1
286 1 50 ARG HA 1 50 ARG HB2 2.500 . 2.650 2.395 2.395 2.395 . 0 0 "[ ]" 1
287 1 50 ARG HA 1 50 ARG HB3 3.000 . 3.150 3.017 3.017 3.017 . 0 0 "[ ]" 1
288 1 50 ARG H 1 50 ARG QG 4.400 . 4.550 4.129 4.129 4.129 . 0 0 "[ ]" 1
289 1 51 LYS H 1 51 LYS HA 2.800 . 2.950 2.877 2.877 2.877 . 0 0 "[ ]" 1
290 1 51 LYS H 1 51 LYS HB2 3.100 . 3.250 2.966 2.966 2.966 . 0 0 "[ ]" 1
291 1 51 LYS H 1 51 LYS HB3 3.600 . 3.750 3.613 3.613 3.613 . 0 0 "[ ]" 1
292 1 52 GLY H 1 52 GLY HA3 2.700 . 2.850 2.618 2.618 2.618 . 0 0 "[ ]" 1
293 1 52 GLY H 1 52 GLY HA2 2.700 . 2.850 2.962 2.962 2.962 0.112 1 0 "[ ]" 1
294 1 54 VAL H 1 54 VAL MG2 4.600 2.100 4.750 2.977 2.977 2.977 . 0 0 "[ ]" 1
295 1 54 VAL H 1 54 VAL MG1 4.900 2.400 5.050 2.377 2.377 2.377 0.023 1 0 "[ ]" 1
296 1 55 LEU H 1 55 LEU QD 5.300 2.900 5.450 1.869 1.869 1.869 1.031 1 1 [+] 1
297 1 55 LEU HA 1 55 LEU QD 4.100 2.100 4.250 2.430 2.430 2.430 . 0 0 "[ ]" 1
298 1 56 SER H 1 56 SER HA 2.700 . 2.850 2.694 2.694 2.694 . 0 0 "[ ]" 1
299 1 57 THR H 1 57 THR HB 3.400 . 3.550 3.730 3.730 3.730 0.180 1 0 "[ ]" 1
300 1 57 THR H 1 57 THR HA 2.900 . 3.050 2.402 2.402 2.402 . 0 0 "[ ]" 1
301 1 57 THR H 1 57 THR MG 4.400 . 4.550 1.911 1.911 1.911 . 0 0 "[ ]" 1
302 1 58 SER HA 1 58 SER HB3 2.500 . 2.650 2.345 2.345 2.345 . 0 0 "[ ]" 1
303 1 58 SER HA 1 58 SER HB2 2.900 . 3.050 2.972 2.972 2.972 . 0 0 "[ ]" 1
304 1 61 HIS H 1 61 HIS QB 3.200 . 3.350 3.084 3.084 3.084 . 0 0 "[ ]" 1
305 1 63 VAL H 1 63 VAL HB 3.000 . 3.150 2.277 2.277 2.277 . 0 0 "[ ]" 1
306 1 63 VAL H 1 63 VAL QG 4.300 . 4.450 2.794 2.794 2.794 . 0 0 "[ ]" 1
307 1 63 VAL HA 1 63 VAL QG 4.500 2.500 4.650 1.927 1.927 1.927 0.573 1 1 [+] 1
308 1 67 LYS H 1 67 LYS HB2 3.000 . 3.150 2.582 2.582 2.582 . 0 0 "[ ]" 1
309 1 67 LYS HA 1 67 LYS HB2 3.000 . 3.150 3.032 3.032 3.032 . 0 0 "[ ]" 1
310 1 67 LYS HA 1 67 LYS HB3 2.600 . 2.750 2.558 2.558 2.558 . 0 0 "[ ]" 1
311 1 68 TYR H 1 68 TYR HB2 3.100 . 3.250 2.572 2.572 2.572 . 0 0 "[ ]" 1
312 1 68 TYR H 1 68 TYR HB3 3.500 . 3.650 3.695 3.695 3.695 0.045 1 0 "[ ]" 1
313 1 68 TYR HA 1 68 TYR HB2 2.800 . 2.950 3.016 3.016 3.016 0.066 1 0 "[ ]" 1
314 1 68 TYR HA 1 68 TYR HB3 3.000 . 3.150 2.402 2.402 2.402 . 0 0 "[ ]" 1
315 1 69 LYS HA 1 69 LYS HB2 2.600 . 2.750 2.597 2.597 2.597 . 0 0 "[ ]" 1
316 1 69 LYS HA 1 69 LYS HB3 3.000 . 3.150 2.375 2.375 2.375 . 0 0 "[ ]" 1
317 1 69 LYS HA 1 69 LYS QE 5.500 3.000 5.650 3.913 3.913 3.913 . 0 0 "[ ]" 1
318 1 70 SER HA 1 70 SER HB2 2.600 . 2.750 2.631 2.631 2.631 . 0 0 "[ ]" 1
319 1 70 SER HA 1 70 SER HB3 3.000 . 3.150 3.006 3.006 3.006 . 0 0 "[ ]" 1
320 1 70 SER H 1 70 SER HB2 2.600 . 2.750 2.478 2.478 2.478 . 0 0 "[ ]" 1
321 1 70 SER H 1 70 SER HB3 2.900 . 3.050 2.678 2.678 2.678 . 0 0 "[ ]" 1
322 1 70 SER HA 1 70 SER HG 2.700 . 2.850 2.856 2.856 2.856 0.006 1 0 "[ ]" 1
323 1 70 SER HB2 1 70 SER HG 2.600 . 2.750 2.802 2.802 2.802 0.052 1 0 "[ ]" 1
324 1 70 SER HB3 1 70 SER HG 2.800 . 2.950 2.189 2.189 2.189 . 0 0 "[ ]" 1
325 1 73 GLU H 1 73 GLU QG 4.300 . 4.450 2.059 2.059 2.059 . 0 0 "[ ]" 1
326 1 74 ILE H 1 74 ILE HB 3.200 . 3.350 2.663 2.663 2.663 . 0 0 "[ ]" 1
327 1 75 SER HA 1 75 SER HB2 3.000 . 3.150 2.984 2.984 2.984 . 0 0 "[ ]" 1
328 1 75 SER HA 1 75 SER HB3 2.600 . 2.750 2.664 2.664 2.664 . 0 0 "[ ]" 1
329 1 76 SER HA 1 76 SER HB3 2.700 . 2.850 2.977 2.977 2.977 0.127 1 0 "[ ]" 1
330 1 77 VAL H 1 77 VAL MG1 . . 4.150 2.200 2.200 2.200 . 0 0 "[ ]" 1
331 1 77 VAL H 1 77 VAL HB 2.900 . 3.050 2.327 2.327 2.327 . 0 0 "[ ]" 1
332 1 78 GLN H 1 78 GLN HB3 3.300 . 3.450 3.459 3.459 3.459 0.009 1 0 "[ ]" 1
333 1 78 GLN H 1 78 GLN HB2 3.500 . 3.650 2.184 2.184 2.184 . 0 0 "[ ]" 1
334 1 78 GLN H 1 78 GLN QG 4.400 . 4.550 3.786 3.786 3.786 . 0 0 "[ ]" 1
335 1 78 GLN HE21 1 78 GLN HG3 2.900 . 3.050 2.504 2.504 2.504 . 0 0 "[ ]" 1
336 1 78 GLN HE21 1 78 GLN HG2 2.700 . 2.850 2.825 2.825 2.825 . 0 0 "[ ]" 1
337 1 78 GLN HE22 1 78 GLN HG2 3.600 . 3.750 3.744 3.744 3.744 . 0 0 "[ ]" 1
338 1 78 GLN HE22 1 78 GLN HG3 3.900 . 4.050 3.608 3.608 3.608 . 0 0 "[ ]" 1
339 1 81 ASP H 1 81 ASP HA 2.900 . 3.050 2.942 2.942 2.942 . 0 0 "[ ]" 1
340 1 81 ASP H 1 81 ASP HB2 3.200 . 3.350 1.999 1.999 1.999 . 0 0 "[ ]" 1
341 1 81 ASP H 1 81 ASP HB3 3.100 . 3.250 3.318 3.318 3.318 0.068 1 0 "[ ]" 1
342 1 81 ASP HA 1 81 ASP HB2 2.600 . 2.750 2.918 2.918 2.918 0.168 1 0 "[ ]" 1
343 1 81 ASP HA 1 81 ASP HB3 2.900 . 3.050 2.742 2.742 2.742 . 0 0 "[ ]" 1
344 1 82 GLU H 1 82 GLU HG3 4.100 . 4.250 3.239 3.239 3.239 . 0 0 "[ ]" 1
345 1 82 GLU H 1 82 GLU HG2 4.400 . 4.550 4.599 4.599 4.599 0.049 1 0 "[ ]" 1
346 1 82 GLU H 1 82 GLU QB 3.600 . 3.750 2.983 2.983 2.983 . 0 0 "[ ]" 1
347 1 82 GLU HA 1 82 GLU HB3 2.600 . 2.750 2.734 2.734 2.734 . 0 0 "[ ]" 1
348 1 83 GLY H 1 83 GLY HA3 2.900 . 3.050 2.447 2.447 2.447 . 0 0 "[ ]" 1
349 1 83 GLY H 1 83 GLY HA2 2.900 . 3.050 2.961 2.961 2.961 . 0 0 "[ ]" 1
350 1 84 ASN H 1 84 ASN HB2 3.400 . 3.550 2.327 2.327 2.327 . 0 0 "[ ]" 1
351 1 84 ASN H 1 84 ASN HB3 3.400 . 3.550 3.555 3.555 3.555 0.005 1 0 "[ ]" 1
352 1 84 ASN HA 1 84 ASN HB2 . . 2.850 2.950 2.950 2.950 0.100 1 0 "[ ]" 1
353 1 84 ASN HB2 1 84 ASN HD21 3.000 . 3.150 2.986 2.986 2.986 . 0 0 "[ ]" 1
354 1 84 ASN HB3 1 84 ASN HD21 3.100 . 3.250 2.385 2.385 2.385 . 0 0 "[ ]" 1
355 1 84 ASN HB3 1 84 ASN HD22 3.900 . 4.050 3.565 3.565 3.565 . 0 0 "[ ]" 1
356 1 84 ASN HB2 1 84 ASN HD22 3.700 . 3.850 3.817 3.817 3.817 . 0 0 "[ ]" 1
357 1 85 TYR H 1 85 TYR HA 3.000 . 3.150 2.984 2.984 2.984 . 0 0 "[ ]" 1
358 1 86 SER HA 1 86 SER HB2 2.600 . 2.750 2.884 2.884 2.884 0.134 1 0 "[ ]" 1
359 1 86 SER HA 1 86 SER HB3 2.900 . 3.050 2.241 2.241 2.241 . 0 0 "[ ]" 1
360 1 87 VAL H 1 87 VAL HB 3.300 . 3.450 3.365 3.365 3.365 . 0 0 "[ ]" 1
361 1 87 VAL H 1 87 VAL MG1 4.300 . 4.450 2.014 2.014 2.014 . 0 0 "[ ]" 1
362 1 87 VAL H 1 87 VAL MG2 4.800 2.300 4.950 3.922 3.922 3.922 . 0 0 "[ ]" 1
363 1 87 VAL HA 1 87 VAL HB 2.700 . 2.850 2.435 2.435 2.435 . 0 0 "[ ]" 1
364 1 87 VAL HA 1 87 VAL MG2 3.600 . 3.750 2.409 2.409 2.409 . 0 0 "[ ]" 1
365 1 89 VAL H 1 89 VAL HB 2.900 . 3.050 2.127 2.127 2.127 . 0 0 "[ ]" 1
366 1 89 VAL HA 1 89 VAL HB 2.800 . 2.950 3.009 3.009 3.009 0.059 1 0 "[ ]" 1
367 1 91 ASN HA 1 91 ASN HB2 2.600 . 2.750 2.249 2.249 2.249 . 0 0 "[ ]" 1
368 1 91 ASN HA 1 91 ASN HB3 2.900 . 3.050 2.841 2.841 2.841 . 0 0 "[ ]" 1
369 1 92 SER H 1 92 SER HA 2.900 . 3.050 2.713 2.713 2.713 . 0 0 "[ ]" 1
370 1 96 GLN HE21 1 96 GLN HG3 2.900 . 3.050 3.067 3.067 3.067 0.017 1 0 "[ ]" 1
371 1 96 GLN HE21 1 96 GLN HG2 2.700 . 2.850 2.319 2.319 2.319 . 0 0 "[ ]" 1
372 1 96 GLN HE22 1 96 GLN HG3 3.800 . 3.950 3.854 3.854 3.854 . 0 0 "[ ]" 1
373 1 96 GLN HE22 1 96 GLN HG2 3.600 . 3.750 3.537 3.537 3.537 . 0 0 "[ ]" 1
374 1 96 GLN QB 1 96 GLN HE22 4.600 2.100 4.750 4.019 4.019 4.019 . 0 0 "[ ]" 1
375 1 97 GLU HA 1 97 GLU HB2 2.900 . 3.050 2.454 2.454 2.454 . 0 0 "[ ]" 1
376 1 97 GLU HA 1 97 GLU HB3 2.600 . 2.750 2.498 2.498 2.498 . 0 0 "[ ]" 1
377 1 100 PHE HA 1 100 PHE HB2 2.600 . 2.750 2.535 2.535 2.535 . 0 0 "[ ]" 1
378 1 100 PHE HA 1 100 PHE HB3 3.000 . 3.150 2.422 2.422 2.422 . 0 0 "[ ]" 1
379 1 101 THR H 1 101 THR MG 4.800 2.300 4.950 1.990 1.990 1.990 0.310 1 0 "[ ]" 1
380 1 101 THR H 1 101 THR HB 3.600 . 3.750 3.652 3.652 3.652 . 0 0 "[ ]" 1
381 1 102 LEU H 1 102 LEU HG 4.400 . 4.550 4.496 4.496 4.496 . 0 0 "[ ]" 1
382 1 102 LEU HA 1 102 LEU QD 3.900 . 4.050 1.800 1.800 1.800 0.100 1 0 "[ ]" 1
383 1 103 THR HA 1 103 THR MG 3.600 . 3.750 2.011 2.011 2.011 . 0 0 "[ ]" 1
384 1 104 ILE HA 1 104 ILE HB 2.800 . 2.950 2.460 2.460 2.460 . 0 0 "[ ]" 1
385 1 104 ILE HA 1 104 ILE MG 3.500 . 3.650 2.312 2.312 2.312 . 0 0 "[ ]" 1
386 1 104 ILE HA 1 104 ILE MD 4.000 . 4.150 3.463 3.463 3.463 . 0 0 "[ ]" 1
387 1 105 GLN HA 1 105 GLN HE21 3.300 . 3.450 1.966 1.966 1.966 . 0 0 "[ ]" 1
388 1 105 GLN HA 1 105 GLN HE22 3.800 . 3.950 3.328 3.328 3.328 . 0 0 "[ ]" 1
389 1 16 ARG H 1 39 ASP H 3.500 . 3.650 3.136 3.136 3.136 . 0 0 "[ ]" 1
390 1 18 LEU H 1 19 THR H 3.100 . 3.250 2.803 2.803 2.803 . 0 0 "[ ]" 1
391 1 18 LEU H 1 39 ASP H 3.900 . 4.050 3.017 3.017 3.017 . 0 0 "[ ]" 1
392 1 19 THR H 1 37 ASP H 3.200 . 3.350 2.913 2.913 2.913 . 0 0 "[ ]" 1
393 1 19 THR H 1 20 LYS H 4.800 2.300 4.950 4.327 4.327 4.327 . 0 0 "[ ]" 1
394 1 24 MET H 1 101 THR H 4.400 . 4.550 4.099 4.099 4.099 . 0 0 "[ ]" 1
395 1 24 MET H 1 103 THR H 5.800 3.300 5.950 4.459 4.459 4.459 . 0 0 "[ ]" 1
396 1 26 VAL H 1 103 THR H 4.200 . 4.350 4.071 4.071 4.071 . 0 0 "[ ]" 1
397 1 26 VAL H 1 105 GLN H 5.500 3.000 5.650 4.208 4.208 4.208 . 0 0 "[ ]" 1
398 1 27 TYR H 1 28 GLU H 3.100 . 3.250 2.275 2.275 2.275 . 0 0 "[ ]" 1
399 1 29 GLY H 1 77 VAL H 4.500 . 4.650 4.653 4.653 4.653 0.003 1 0 "[ ]" 1
400 1 29 GLY H 1 30 GLU H 3.300 . 3.450 3.408 3.408 3.408 . 0 0 "[ ]" 1
401 1 30 GLU H 1 31 SER H 3.300 . 3.450 3.350 3.350 3.350 . 0 0 "[ ]" 1
402 1 28 GLU H 1 30 GLU H 3.400 . 3.550 3.282 3.282 3.282 . 0 0 "[ ]" 1
403 1 32 ALA H 1 33 ARG H 4.500 . 4.650 4.515 4.515 4.515 . 0 0 "[ ]" 1
404 1 34 PHE H 1 74 ILE H 5.300 2.800 5.450 5.315 5.315 5.315 . 0 0 "[ ]" 1
405 1 34 PHE H 1 72 PHE H 3.100 . 3.250 3.068 3.068 3.068 . 0 0 "[ ]" 1
406 1 22 ARG H 1 35 SER H 4.500 . 4.650 3.834 3.834 3.834 . 0 0 "[ ]" 1
407 1 36 CYS H 1 70 SER H 3.200 . 3.350 3.417 3.417 3.417 0.067 1 0 "[ ]" 1
408 1 45 THR H 1 90 GLU H 3.300 . 3.450 3.488 3.488 3.488 0.038 1 0 "[ ]" 1
409 1 45 THR H 1 46 VAL H 4.800 2.300 4.950 4.379 4.379 4.379 . 0 0 "[ ]" 1
410 1 47 THR H 1 88 VAL H 3.300 . 3.450 3.571 3.571 3.571 0.121 1 0 "[ ]" 1
411 1 49 LEU H 1 86 SER H 3.100 . 3.250 3.269 3.269 3.269 0.019 1 0 "[ ]" 1
412 1 50 ARG H 1 53 GLN H 4.400 . 4.550 4.561 4.561 4.561 0.011 1 0 "[ ]" 1
413 1 51 LYS H 1 52 GLY H 2.800 . 2.950 1.944 1.944 1.944 . 0 0 "[ ]" 1
414 1 52 GLY H 1 53 GLN H 3.500 . 3.650 2.373 2.373 2.373 . 0 0 "[ ]" 1
415 1 53 GLN H 1 54 VAL H 3.600 . 3.750 3.406 3.406 3.406 . 0 0 "[ ]" 1
416 1 55 LEU H 1 56 SER H 4.200 . 4.350 2.844 2.844 2.844 . 0 0 "[ ]" 1
417 1 57 THR H 1 58 SER H 3.300 . 3.450 3.327 3.327 3.327 . 0 0 "[ ]" 1
418 1 58 SER H 1 61 HIS H 3.600 . 3.750 3.845 3.845 3.845 0.095 1 0 "[ ]" 1
419 1 59 ALA H 1 60 ARG H 3.300 . 3.450 1.917 1.917 1.917 . 0 0 "[ ]" 1
420 1 60 ARG H 1 61 HIS H 2.900 . 3.050 2.099 2.099 2.099 . 0 0 "[ ]" 1
421 1 62 GLN H 1 73 GLU H 3.800 . 3.950 3.999 3.999 3.999 0.049 1 0 "[ ]" 1
422 1 57 THR H 1 63 VAL H 4.200 . 4.350 2.176 2.176 2.176 . 0 0 "[ ]" 1
423 1 64 THR H 1 71 THR H 3.300 . 3.450 3.328 3.328 3.328 . 0 0 "[ ]" 1
424 1 66 THR H 1 69 LYS H 3.300 . 3.450 3.540 3.540 3.540 0.090 1 0 "[ ]" 1
425 1 67 LYS H 1 69 LYS H 3.700 . 3.850 2.602 2.602 2.602 . 0 0 "[ ]" 1
426 1 68 TYR H 1 69 LYS H 2.600 . 2.750 2.544 2.544 2.544 . 0 0 "[ ]" 1
427 1 32 ALA H 1 74 ILE H 4.600 2.100 4.750 3.501 3.501 3.501 . 0 0 "[ ]" 1
428 1 76 SER H 1 77 VAL H 3.900 . 4.050 1.892 1.892 1.892 . 0 0 "[ ]" 1
429 1 79 ALA H 1 80 SER H 4.200 . 4.350 1.943 1.943 1.943 . 0 0 "[ ]" 1
430 1 81 ASP H 1 82 GLU H 2.500 . 2.650 2.351 2.351 2.351 . 0 0 "[ ]" 1
431 1 82 GLU H 1 83 GLY H 5.100 2.600 5.250 4.657 4.657 4.657 . 0 0 "[ ]" 1
432 1 83 GLY H 1 84 ASN H 3.500 . 3.650 2.908 2.908 2.908 . 0 0 "[ ]" 1
433 1 83 GLY H 1 102 LEU H 5.200 2.700 5.350 5.354 5.354 5.354 0.004 1 0 "[ ]" 1
434 1 85 TYR H 1 100 PHE H 3.900 . 4.050 3.460 3.460 3.460 . 0 0 "[ ]" 1
435 1 87 VAL H 1 98 ALA H 3.200 . 3.350 2.669 2.669 2.669 . 0 0 "[ ]" 1
436 1 91 ASN H 1 94 GLY H 3.100 . 3.250 3.066 3.066 3.066 . 0 0 "[ ]" 1
437 1 92 SER H 1 93 GLU H 3.300 . 3.450 3.064 3.064 3.064 . 0 0 "[ ]" 1
438 1 41 GLU H 1 92 SER H 6.200 3.700 6.350 5.510 5.510 5.510 . 0 0 "[ ]" 1
439 1 93 GLU H 1 94 GLY H 2.900 . 3.050 1.777 1.777 1.777 . 0 0 "[ ]" 1
440 1 91 ASN H 1 93 GLU H 3.700 . 3.850 3.818 3.818 3.818 . 0 0 "[ ]" 1
441 1 94 GLY H 1 95 LYS H 4.400 . 4.550 4.601 4.601 4.601 0.051 1 0 "[ ]" 1
442 1 104 ILE H 1 105 GLN H 4.100 . 4.250 2.670 2.670 2.670 . 0 0 "[ ]" 1
443 1 105 GLN H 1 106 LYS H 4.100 . 4.250 4.433 4.433 4.433 0.183 1 0 "[ ]" 1
444 1 16 ARG H 1 94 GLY QA 6.600 4.100 6.750 5.113 5.113 5.113 . 0 0 "[ ]" 1
445 1 18 LEU H 1 38 THR HA 3.200 . 3.350 2.158 2.158 2.158 . 0 0 "[ ]" 1
446 1 19 THR H 1 38 THR HA 4.500 . 4.650 3.934 3.934 3.934 . 0 0 "[ ]" 1
447 1 24 MET H 1 102 LEU HA 3.300 . 3.450 3.104 3.104 3.104 . 0 0 "[ ]" 1
448 1 26 VAL H 1 104 ILE HA 3.000 . 3.150 3.165 3.165 3.165 0.015 1 0 "[ ]" 1
449 1 34 PHE H 1 73 GLU HA 3.000 . 3.150 3.237 3.237 3.237 0.087 1 0 "[ ]" 1
450 1 21 PRO HA 1 35 SER H 3.600 . 3.750 2.310 2.310 2.310 . 0 0 "[ ]" 1
451 1 36 CYS H 1 71 THR HA 3.200 . 3.350 3.178 3.178 3.178 . 0 0 "[ ]" 1
452 1 20 LYS HA 1 37 ASP H 3.800 . 3.950 4.024 4.024 4.024 0.074 1 0 "[ ]" 1
453 1 17 ILE HA 1 39 ASP H 4.200 . 4.350 3.755 3.755 3.755 . 0 0 "[ ]" 1
454 1 41 GLU HA 1 43 VAL H 3.500 . 3.650 3.353 3.353 3.353 . 0 0 "[ ]" 1
455 1 45 THR H 1 89 VAL HA 4.900 2.400 5.050 4.558 4.558 4.558 . 0 0 "[ ]" 1
456 1 45 THR H 1 91 ASN HA 4.000 . 4.150 3.921 3.921 3.921 . 0 0 "[ ]" 1
457 1 47 THR H 1 89 VAL HA 3.600 . 3.750 2.868 2.868 2.868 . 0 0 "[ ]" 1
458 1 49 LEU H 1 87 VAL HA 3.200 . 3.350 2.704 2.704 2.704 . 0 0 "[ ]" 1
459 1 49 LEU HA 1 54 VAL H 5.200 2.700 5.350 4.133 4.133 4.133 . 0 0 "[ ]" 1
460 1 49 LEU HA 1 55 LEU H 5.100 2.600 5.250 2.447 2.447 2.447 0.153 1 0 "[ ]" 1
461 1 59 ALA HA 1 61 HIS H 4.600 2.100 4.750 4.490 4.490 4.490 . 0 0 "[ ]" 1
462 1 57 THR HA 1 61 HIS H 4.800 2.300 4.950 3.972 3.972 3.972 . 0 0 "[ ]" 1
463 1 62 GLN H 1 74 ILE HA 3.300 . 3.450 3.110 3.110 3.110 . 0 0 "[ ]" 1
464 1 57 THR HA 1 63 VAL H 5.000 2.500 5.150 3.086 3.086 3.086 . 0 0 "[ ]" 1
465 1 64 THR H 1 72 PHE HA 3.200 . 3.350 3.384 3.384 3.384 0.034 1 0 "[ ]" 1
466 1 66 THR H 1 70 SER HA 3.100 . 3.250 2.856 2.856 2.856 . 0 0 "[ ]" 1
467 1 65 THR HA 1 69 LYS H 5.300 2.800 5.450 5.336 5.336 5.336 . 0 0 "[ ]" 1
468 1 67 LYS HA 1 69 LYS H 4.500 . 4.650 4.354 4.354 4.354 . 0 0 "[ ]" 1
469 1 37 ASP HA 1 70 SER H 3.400 . 3.550 3.582 3.582 3.582 0.032 1 0 "[ ]" 1
470 1 65 THR HA 1 71 THR H 3.100 . 3.250 2.968 2.968 2.968 . 0 0 "[ ]" 1
471 1 35 SER HA 1 72 PHE H 3.200 . 3.350 3.266 3.266 3.266 . 0 0 "[ ]" 1
472 1 63 VAL HA 1 73 GLU H 3.200 . 3.350 2.777 2.777 2.777 . 0 0 "[ ]" 1
473 1 33 ARG HA 1 74 ILE H 3.700 . 3.850 3.855 3.855 3.855 0.005 1 0 "[ ]" 1
474 1 29 GLY HA3 1 77 VAL H 3.800 . 3.950 3.145 3.145 3.145 . 0 0 "[ ]" 1
475 1 85 TYR H 1 101 THR HA 3.100 . 3.250 2.201 2.201 2.201 . 0 0 "[ ]" 1
476 1 50 ARG HA 1 86 SER H 3.800 . 3.950 4.100 4.100 4.100 0.150 1 0 "[ ]" 1
477 1 87 VAL H 1 99 GLU HA 3.200 . 3.350 3.521 3.521 3.521 0.171 1 0 "[ ]" 1
478 1 87 VAL H 1 97 GLU HA 5.000 2.500 5.150 4.712 4.712 4.712 . 0 0 "[ ]" 1
479 1 89 VAL H 1 97 GLU HA 3.200 . 3.350 1.947 1.947 1.947 . 0 0 "[ ]" 1
480 1 46 VAL HA 1 90 GLU H 4.000 . 4.150 3.533 3.533 3.533 . 0 0 "[ ]" 1
481 1 91 ASN H 1 95 LYS HA 3.500 . 3.650 3.653 3.653 3.653 0.003 1 0 "[ ]" 1
482 1 44 PRO HA 1 92 SER H 4.200 . 4.350 4.496 4.496 4.496 0.146 1 0 "[ ]" 1
483 1 90 GLU HA 1 94 GLY H 5.000 2.500 5.150 4.890 4.890 4.890 . 0 0 "[ ]" 1
484 1 90 GLU HA 1 96 GLN H 3.100 . 3.250 2.497 2.497 2.497 . 0 0 "[ ]" 1
485 1 88 VAL HA 1 98 ALA H 3.400 . 3.550 3.565 3.565 3.565 0.015 1 0 "[ ]" 1
486 1 86 SER HA 1 100 PHE H 3.300 . 3.450 3.139 3.139 3.139 . 0 0 "[ ]" 1
487 1 84 ASN HA 1 102 LEU H 3.800 . 3.950 3.408 3.408 3.408 . 0 0 "[ ]" 1
488 1 25 THR HA 1 103 THR H 3.200 . 3.350 2.679 2.679 2.679 . 0 0 "[ ]" 1
489 1 27 TYR HA 1 105 GLN H 3.100 . 3.250 3.274 3.274 3.274 0.024 1 0 "[ ]" 1
490 1 20 LYS HA 1 36 CYS HA 4.000 . 4.150 2.692 2.692 2.692 . 0 0 "[ ]" 1
491 1 23 SER HA 1 102 LEU HA 4.900 2.400 5.050 4.724 4.724 4.724 . 0 0 "[ ]" 1
492 1 25 THR HA 1 104 ILE HA 4.800 2.300 4.950 4.956 4.956 4.956 0.006 1 0 "[ ]" 1
493 1 33 ARG HA 1 73 GLU HA 2.900 . 3.050 2.371 2.371 2.371 . 0 0 "[ ]" 1
494 1 35 SER HA 1 71 THR HA 2.900 . 3.050 1.843 1.843 1.843 . 0 0 "[ ]" 1
495 1 37 ASP HA 1 69 LYS HA 2.900 . 3.050 2.011 2.011 2.011 . 0 0 "[ ]" 1
496 1 44 PRO HA 1 91 ASN HA 4.000 . 4.150 3.799 3.799 3.799 . 0 0 "[ ]" 1
497 1 46 VAL HA 1 89 VAL HA 2.900 . 3.050 2.010 2.010 2.010 . 0 0 "[ ]" 1
498 1 48 TRP HA 1 87 VAL HA 2.900 . 3.050 1.890 1.890 1.890 . 0 0 "[ ]" 1
499 1 61 HIS HA 1 74 ILE HA 3.100 . 3.250 3.150 3.150 3.150 . 0 0 "[ ]" 1
500 1 63 VAL HA 1 72 PHE HA 2.900 . 3.050 2.053 2.053 2.053 . 0 0 "[ ]" 1
501 1 65 THR HA 1 70 SER HA 2.900 . 3.050 1.926 1.926 1.926 . 0 0 "[ ]" 1
502 1 84 ASN HA 1 101 THR HA 2.600 . 2.750 1.879 1.879 1.879 . 0 0 "[ ]" 1
503 1 86 SER HA 1 99 GLU HA 3.100 . 3.250 2.247 2.247 2.247 . 0 0 "[ ]" 1
504 1 88 VAL HA 1 97 GLU HA 3.000 . 3.150 2.360 2.360 2.360 . 0 0 "[ ]" 1
505 1 90 GLU HA 1 95 LYS HA 2.900 . 3.050 2.796 2.796 2.796 . 0 0 "[ ]" 1
506 1 22 ARG H 1 34 PHE QD 5.300 2.800 5.450 3.746 3.746 3.746 . 0 0 "[ ]" 1
507 1 24 MET H 1 34 PHE HZ 4.700 2.200 4.850 4.389 4.389 4.389 . 0 0 "[ ]" 1
508 1 27 TYR H 1 27 TYR QD 4.500 . 4.650 3.875 3.875 3.875 . 0 0 "[ ]" 1
509 1 27 TYR QD 1 28 GLU H 4.700 2.200 4.850 4.617 4.617 4.617 . 0 0 "[ ]" 1
510 1 34 PHE H 1 34 PHE QE 5.000 2.500 5.150 4.909 4.909 4.909 . 0 0 "[ ]" 1
511 1 34 PHE H 1 34 PHE QD 4.300 . 4.450 3.379 3.379 3.379 . 0 0 "[ ]" 1
512 1 34 PHE QD 1 35 SER H 4.700 2.200 4.850 3.893 3.893 3.893 . 0 0 "[ ]" 1
513 1 36 CYS H 1 48 TRP HZ2 3.300 . 3.450 3.523 3.523 3.523 0.073 1 0 "[ ]" 1
514 1 36 CYS H 1 48 TRP HH2 3.500 . 3.650 3.287 3.287 3.287 . 0 0 "[ ]" 1
515 1 40 GLY H 1 68 TYR QE 5.000 2.500 5.150 3.417 3.417 3.417 . 0 0 "[ ]" 1
516 1 40 GLY H 1 68 TYR QD 5.400 2.900 5.550 2.409 2.409 2.409 0.491 1 0 "[ ]" 1
517 1 68 TYR H 1 68 TYR QD 5.000 2.500 5.150 2.134 2.134 2.134 0.366 1 0 "[ ]" 1
518 1 68 TYR QD 1 69 LYS H 5.500 3.000 5.650 4.473 4.473 4.473 . 0 0 "[ ]" 1
519 1 48 TRP HZ2 1 72 PHE H 4.300 . 4.450 4.343 4.343 4.343 . 0 0 "[ ]" 1
520 1 34 PHE QD 1 72 PHE H 5.000 2.500 5.150 4.034 4.034 4.034 . 0 0 "[ ]" 1
521 1 72 PHE H 1 72 PHE QD 4.600 2.100 4.750 4.275 4.275 4.275 . 0 0 "[ ]" 1
522 1 72 PHE QD 1 73 GLU H 4.400 . 4.550 2.076 2.076 2.076 . 0 0 "[ ]" 1
523 1 83 GLY H 1 85 TYR QE 6.500 4.000 6.650 5.390 5.390 5.390 . 0 0 "[ ]" 1
524 1 85 TYR H 1 85 TYR QD 4.500 . 4.650 3.940 3.940 3.940 . 0 0 "[ ]" 1
525 1 85 TYR QD 1 86 SER H 4.600 2.100 4.750 2.956 2.956 2.956 . 0 0 "[ ]" 1
526 1 100 PHE H 1 100 PHE QD 4.600 2.100 4.750 3.159 3.159 3.159 . 0 0 "[ ]" 1
527 1 100 PHE QD 1 101 THR H 5.000 2.500 5.150 4.238 4.238 4.238 . 0 0 "[ ]" 1
528 1 85 TYR QD 1 102 LEU H 4.700 2.200 4.850 2.997 2.997 2.997 . 0 0 "[ ]" 1
529 1 27 TYR QE 1 106 LYS H 5.200 2.700 5.350 5.056 5.056 5.056 . 0 0 "[ ]" 1
530 1 27 TYR QD 1 106 LYS H 5.200 2.700 5.350 5.184 5.184 5.184 . 0 0 "[ ]" 1
531 1 27 TYR QD 1 106 LYS HA 5.100 2.600 5.250 5.060 5.060 5.060 . 0 0 "[ ]" 1
532 1 27 TYR QD 1 28 GLU QG 5.500 3.000 5.650 4.028 4.028 4.028 . 0 0 "[ ]" 1
533 1 27 TYR QD 1 105 GLN QG 5.600 3.100 5.750 3.710 3.710 3.710 . 0 0 "[ ]" 1
534 1 27 TYR QD 1 105 GLN QB . 3.400 5.750 2.056 2.056 2.056 1.344 1 1 [+] 1
535 1 27 TYR HA 1 27 TYR QE 5.500 3.000 5.650 4.146 4.146 4.146 . 0 0 "[ ]" 1
536 1 27 TYR QE 1 106 LYS HA 4.800 2.300 4.950 4.739 4.739 4.739 . 0 0 "[ ]" 1
537 1 27 TYR QE 1 106 LYS QG 5.300 2.800 5.450 3.640 3.640 3.640 . 0 0 "[ ]" 1
538 1 27 TYR QE 1 106 LYS HB2 4.500 . 4.650 2.830 2.830 2.830 . 0 0 "[ ]" 1
539 1 27 TYR QE 1 106 LYS HB3 5.000 2.500 5.150 2.275 2.275 2.275 0.225 1 0 "[ ]" 1
540 1 34 PHE QD 1 72 PHE QD 5.000 2.500 5.150 3.000 3.000 3.000 . 0 0 "[ ]" 1
541 1 34 PHE QD 1 72 PHE QE 7.000 4.500 7.150 4.090 4.090 4.090 0.410 1 0 "[ ]" 1
542 1 34 PHE QD 1 102 LEU HG 5.200 2.700 5.350 4.331 4.331 4.331 . 0 0 "[ ]" 1
543 1 21 PRO HB2 1 34 PHE QD 5.200 2.700 5.350 3.597 3.597 3.597 . 0 0 "[ ]" 1
544 1 21 PRO HB3 1 34 PHE QD 4.300 . 4.450 4.343 4.343 4.343 . 0 0 "[ ]" 1
545 1 34 PHE QD 1 72 PHE QB 5.000 2.500 5.150 2.828 2.828 2.828 . 0 0 "[ ]" 1
546 1 34 PHE QE 1 72 PHE QD 6.000 3.500 6.150 4.259 4.259 4.259 . 0 0 "[ ]" 1
547 1 34 PHE QE 1 72 PHE QE 7.000 4.500 7.150 4.125 4.125 4.125 0.375 1 0 "[ ]" 1
548 1 34 PHE QE 1 72 PHE HZ 7.500 5.000 7.650 4.965 4.965 4.965 0.035 1 0 "[ ]" 1
549 1 34 PHE QE 1 73 GLU HA 5.500 3.000 5.650 3.904 3.904 3.904 . 0 0 "[ ]" 1
550 1 33 ARG HA 1 34 PHE QE 5.300 2.800 5.450 4.690 4.690 4.690 . 0 0 "[ ]" 1
551 1 24 MET HG3 1 34 PHE QE 5.100 2.600 5.250 4.447 4.447 4.447 . 0 0 "[ ]" 1
552 1 24 MET HG2 1 34 PHE QE 5.300 2.800 5.450 3.322 3.322 3.322 . 0 0 "[ ]" 1
553 1 34 PHE QE 1 102 LEU QB 5.400 2.900 5.550 3.592 3.592 3.592 . 0 0 "[ ]" 1
554 1 24 MET ME 1 34 PHE QE 6.100 3.600 6.250 1.855 1.855 1.855 1.745 1 1 [+] 1
555 1 34 PHE QE 1 102 LEU HG 4.900 2.400 5.050 2.389 2.389 2.389 0.011 1 0 "[ ]" 1
556 1 34 PHE QE 1 102 LEU QD 5.100 2.900 5.250 1.886 1.886 1.886 1.014 1 1 [+] 1
557 1 21 PRO HB3 1 34 PHE QE 6.500 4.000 6.650 6.255 6.255 6.255 . 0 0 "[ ]" 1
558 1 48 TRP HE3 1 100 PHE QE 5.000 2.500 5.150 3.115 3.115 3.115 . 0 0 "[ ]" 1
559 1 48 TRP HE3 1 72 PHE QD 6.500 4.000 6.650 3.135 3.135 3.135 0.865 1 1 [+] 1
560 1 48 TRP HA 1 48 TRP HD1 3.900 . 4.050 4.026 4.026 4.026 . 0 0 "[ ]" 1
561 1 47 THR HA 1 48 TRP HD1 3.600 . 3.750 3.354 3.354 3.354 . 0 0 "[ ]" 1
562 1 48 TRP HB3 1 48 TRP HD1 3.400 . 3.550 3.791 3.791 3.791 0.241 1 0 "[ ]" 1
563 1 48 TRP HB2 1 48 TRP HD1 3.700 . 3.850 2.648 2.648 2.648 . 0 0 "[ ]" 1
564 1 48 TRP HD1 1 63 VAL HB 4.200 . 4.350 4.361 4.361 4.361 0.011 1 0 "[ ]" 1
565 1 48 TRP HD1 1 63 VAL QG 4.000 . 4.150 2.327 2.327 2.327 . 0 0 "[ ]" 1
566 1 46 VAL MG2 1 48 TRP HD1 4.500 . 4.650 3.471 3.471 3.471 . 0 0 "[ ]" 1
567 1 46 VAL MG1 1 48 TRP HD1 4.200 . 4.350 3.103 3.103 3.103 . 0 0 "[ ]" 1
568 1 48 TRP HD1 1 87 VAL MG2 4.900 2.400 5.050 4.089 4.089 4.089 . 0 0 "[ ]" 1
569 1 48 TRP HE1 1 70 SER HG . . 2.750 1.897 1.897 1.897 . 0 0 "[ ]" 1
570 1 46 VAL MG2 1 48 TRP HE1 4.500 . 4.650 2.023 2.023 2.023 . 0 0 "[ ]" 1
571 1 46 VAL HB 1 48 TRP HE1 4.200 . 4.350 4.350 4.350 4.350 . 0 0 "[ ]" 1
572 1 48 TRP HE1 1 72 PHE QB 5.200 2.700 5.350 4.267 4.267 4.267 . 0 0 "[ ]" 1
573 1 48 TRP HE1 1 87 VAL MG2 5.000 2.500 5.150 3.585 3.585 3.585 . 0 0 "[ ]" 1
574 1 48 TRP HE1 1 65 THR MG 4.800 2.300 4.950 4.074 4.074 4.074 . 0 0 "[ ]" 1
575 1 48 TRP HE1 1 70 SER HB3 3.900 . 4.050 3.146 3.146 3.146 . 0 0 "[ ]" 1
576 1 48 TRP HE1 1 70 SER HB2 4.300 . 4.450 3.702 3.702 3.702 . 0 0 "[ ]" 1
577 1 48 TRP HE3 1 87 VAL HA 4.200 . 4.350 3.948 3.948 3.948 . 0 0 "[ ]" 1
578 1 48 TRP HA 1 48 TRP HE3 3.500 . 3.650 3.263 3.263 3.263 . 0 0 "[ ]" 1
579 1 48 TRP HB3 1 48 TRP HE3 3.100 . 3.250 2.530 2.530 2.530 . 0 0 "[ ]" 1
580 1 48 TRP HB2 1 48 TRP HE3 3.700 . 3.850 4.046 4.046 4.046 0.196 1 0 "[ ]" 1
581 1 48 TRP HE3 1 87 VAL HB 3.000 . 3.150 2.468 2.468 2.468 . 0 0 "[ ]" 1
582 1 48 TRP HE3 1 63 VAL QG 5.500 3.000 5.650 3.637 3.637 3.637 . 0 0 "[ ]" 1
583 1 48 TRP HE3 1 87 VAL MG1 4.500 . 4.650 3.865 3.865 3.865 . 0 0 "[ ]" 1
584 1 48 TRP HE3 1 87 VAL MG2 4.500 . 4.650 3.603 3.603 3.603 . 0 0 "[ ]" 1
585 1 48 TRP HE3 1 55 LEU QD 4.000 . 4.150 2.696 2.696 2.696 . 0 0 "[ ]" 1
586 1 35 SER HA 1 48 TRP HH2 3.700 . 3.850 3.573 3.573 3.573 . 0 0 "[ ]" 1
587 1 48 TRP HH2 1 71 THR HA 3.500 . 3.650 3.700 3.700 3.700 0.050 1 0 "[ ]" 1
588 1 21 PRO HA 1 48 TRP HH2 4.600 2.100 4.750 4.686 4.686 4.686 . 0 0 "[ ]" 1
589 1 21 PRO QD 1 48 TRP HH2 4.300 . 4.450 3.660 3.660 3.660 . 0 0 "[ ]" 1
590 1 36 CYS HB3 1 48 TRP HH2 4.000 . 4.150 2.928 2.928 2.928 . 0 0 "[ ]" 1
591 1 36 CYS HB2 1 48 TRP HH2 4.300 . 4.450 4.406 4.406 4.406 . 0 0 "[ ]" 1
592 1 34 PHE QB 1 48 TRP HH2 4.200 . 4.350 3.665 3.665 3.665 . 0 0 "[ ]" 1
593 1 21 PRO HB3 1 48 TRP HH2 3.500 . 3.650 2.542 2.542 2.542 . 0 0 "[ ]" 1
594 1 21 PRO HB2 1 48 TRP HH2 5.000 2.500 5.150 3.722 3.722 3.722 . 0 0 "[ ]" 1
595 1 48 TRP HH2 1 87 VAL MG1 4.700 2.200 4.850 3.757 3.757 3.757 . 0 0 "[ ]" 1
596 1 48 TRP HH2 1 87 VAL MG2 4.700 2.200 4.850 3.841 3.841 3.841 . 0 0 "[ ]" 1
597 1 35 SER HA 1 48 TRP HZ2 4.100 . 4.250 4.115 4.115 4.115 . 0 0 "[ ]" 1
598 1 48 TRP HZ2 1 70 SER HA 4.400 . 4.550 4.205 4.205 4.205 . 0 0 "[ ]" 1
599 1 48 TRP HZ2 1 71 THR HA 3.300 . 3.450 3.363 3.363 3.363 . 0 0 "[ ]" 1
600 1 36 CYS HA 1 48 TRP HZ2 6.800 4.300 6.950 5.929 5.929 5.929 . 0 0 "[ ]" 1
601 1 48 TRP HZ2 1 70 SER HB3 4.000 . 4.150 1.840 1.840 1.840 . 0 0 "[ ]" 1
602 1 48 TRP HZ2 1 70 SER HB2 4.400 . 4.550 3.526 3.526 3.526 . 0 0 "[ ]" 1
603 1 36 CYS QB 1 48 TRP HZ2 4.500 . 4.650 4.148 4.148 4.148 . 0 0 "[ ]" 1
604 1 48 TRP HZ2 1 72 PHE QB 5.000 2.500 5.150 3.600 3.600 3.600 . 0 0 "[ ]" 1
605 1 21 PRO HB3 1 48 TRP HZ2 4.700 2.200 4.850 4.879 4.879 4.879 0.029 1 0 "[ ]" 1
606 1 46 VAL MG1 1 48 TRP HZ2 4.500 . 4.650 3.848 3.848 3.848 . 0 0 "[ ]" 1
607 1 46 VAL MG2 1 48 TRP HZ2 4.500 . 4.650 2.759 2.759 2.759 . 0 0 "[ ]" 1
608 1 48 TRP HZ2 1 87 VAL MG2 4.700 2.200 4.850 3.433 3.433 3.433 . 0 0 "[ ]" 1
609 1 61 HIS HD1 1 72 PHE HZ 4.000 . 4.150 3.854 3.854 3.854 . 0 0 "[ ]" 1
610 1 61 HIS HD1 1 72 PHE QE 6.500 4.000 6.650 4.694 4.694 4.694 . 0 0 "[ ]" 1
611 1 61 HIS HA 1 61 HIS HD1 4.500 . 4.650 4.208 4.208 4.208 . 0 0 "[ ]" 1
612 1 55 LEU HA 1 61 HIS HD1 5.500 3.000 5.650 4.288 4.288 4.288 . 0 0 "[ ]" 1
613 1 55 LEU HG 1 61 HIS HD1 4.300 . 4.450 3.774 3.774 3.774 . 0 0 "[ ]" 1
614 1 58 SER H 1 61 HIS HD1 5.600 3.100 5.750 5.813 5.813 5.813 0.063 1 0 "[ ]" 1
615 1 39 ASP HA 1 68 TYR QD 5.200 2.700 5.350 2.323 2.323 2.323 0.377 1 0 "[ ]" 1
616 1 68 TYR HA 1 68 TYR QD 5.400 2.900 5.550 3.023 3.023 3.023 . 0 0 "[ ]" 1
617 1 44 PRO HD3 1 68 TYR QD 4.500 . 4.650 2.013 2.013 2.013 . 0 0 "[ ]" 1
618 1 44 PRO HD2 1 68 TYR QD 4.700 2.200 4.850 3.068 3.068 3.068 . 0 0 "[ ]" 1
619 1 44 PRO HB3 1 68 TYR QD 5.700 3.200 5.850 4.203 4.203 4.203 . 0 0 "[ ]" 1
620 1 43 VAL MG2 1 68 TYR QD 5.600 3.100 5.750 4.151 4.151 4.151 . 0 0 "[ ]" 1
621 1 43 VAL MG1 1 68 TYR QD 5.300 2.800 5.450 4.223 4.223 4.223 . 0 0 "[ ]" 1
622 1 43 VAL HA 1 68 TYR QD 5.900 3.400 6.050 3.560 3.560 3.560 . 0 0 "[ ]" 1
623 1 68 TYR QD 1 69 LYS QG 5.300 2.800 5.450 3.860 3.860 3.860 . 0 0 "[ ]" 1
624 1 68 TYR HA 1 68 TYR QE 5.600 3.100 5.750 4.734 4.734 4.734 . 0 0 "[ ]" 1
625 1 44 PRO HD3 1 68 TYR QE 4.300 . 4.450 2.657 2.657 2.657 . 0 0 "[ ]" 1
626 1 44 PRO HD2 1 68 TYR QE 4.700 2.200 4.850 3.598 3.598 3.598 . 0 0 "[ ]" 1
627 1 39 ASP HA 1 68 TYR QE 5.600 3.100 5.750 4.570 4.570 4.570 . 0 0 "[ ]" 1
628 1 68 TYR QE 1 69 LYS QG 7.300 4.800 7.450 5.820 5.820 5.820 . 0 0 "[ ]" 1
629 1 43 VAL HA 1 68 TYR QE 6.000 3.500 6.150 2.444 2.444 2.444 1.056 1 1 [+] 1
630 1 43 VAL MG2 1 68 TYR QE 5.100 2.600 5.250 2.805 2.805 2.805 . 0 0 "[ ]" 1
631 1 43 VAL MG1 1 68 TYR QE 5.500 3.000 5.650 3.976 3.976 3.976 . 0 0 "[ ]" 1
632 1 72 PHE QE 1 85 TYR QD 6.200 3.700 6.350 3.489 3.489 3.489 0.211 1 0 "[ ]" 1
633 1 72 PHE QE 1 85 TYR QE 7.000 4.500 7.150 4.685 4.685 4.685 . 0 0 "[ ]" 1
634 1 72 PHE QE 1 100 PHE QE 6.000 3.500 6.150 2.171 2.171 2.171 1.329 1 1 [+] 1
635 1 61 HIS HA 1 72 PHE QE 5.500 3.000 5.650 3.575 3.575 3.575 . 0 0 "[ ]" 1
636 1 72 PHE HA 1 72 PHE QE 5.400 2.900 5.550 4.441 4.441 4.441 . 0 0 "[ ]" 1
637 1 72 PHE QE 1 74 ILE HA 5.500 3.000 5.650 3.711 3.711 3.711 . 0 0 "[ ]" 1
638 1 55 LEU QD 1 72 PHE QE 5.000 2.500 5.150 2.372 2.372 2.372 0.128 1 0 "[ ]" 1
639 1 61 HIS QB 1 72 PHE QE . 3.200 5.650 2.222 2.222 2.222 0.978 1 1 [+] 1
640 1 63 VAL HA 1 72 PHE QE 5.300 2.800 5.450 4.254 4.254 4.254 . 0 0 "[ ]" 1
641 1 63 VAL HB 1 72 PHE QE 5.000 2.500 5.150 4.116 4.116 4.116 . 0 0 "[ ]" 1
642 1 72 PHE HA 1 72 PHE QD 4.100 . 4.250 2.071 2.071 2.071 . 0 0 "[ ]" 1
643 1 48 TRP QB 1 72 PHE QD 5.500 3.000 5.650 4.234 4.234 4.234 . 0 0 "[ ]" 1
644 1 72 PHE QD 1 102 LEU HG 7.400 4.900 7.550 5.473 5.473 5.473 . 0 0 "[ ]" 1
645 1 63 VAL QG 1 72 PHE QD . 3.600 5.150 1.962 1.962 1.962 1.638 1 1 [+] 1
646 1 55 LEU QD 1 72 PHE QD 5.000 2.500 5.150 3.111 3.111 3.111 . 0 0 "[ ]" 1
647 1 72 PHE QD 1 100 PHE QE 6.500 4.000 6.650 2.462 2.462 2.462 1.538 1 1 [+] 1
648 1 55 LEU QD 1 72 PHE HZ 4.800 2.300 4.950 3.013 3.013 3.013 . 0 0 "[ ]" 1
649 1 85 TYR QD 1 86 SER HA 5.900 3.400 6.050 5.492 5.492 5.492 . 0 0 "[ ]" 1
650 1 85 TYR QD 1 101 THR HA 5.500 3.000 5.650 4.584 4.584 4.584 . 0 0 "[ ]" 1
651 1 50 ARG HA 1 85 TYR QD 6.800 4.300 6.950 4.804 4.804 4.804 . 0 0 "[ ]" 1
652 1 84 ASN HB3 1 85 TYR QD 6.200 3.700 6.350 5.713 5.713 5.713 . 0 0 "[ ]" 1
653 1 84 ASN HB2 1 85 TYR QD 6.800 4.300 6.950 5.862 5.862 5.862 . 0 0 "[ ]" 1
654 1 85 TYR QD 1 102 LEU QB 5.100 2.600 5.250 1.924 1.924 1.924 0.676 1 1 [+] 1
655 1 74 ILE MD 1 85 TYR QD 6.000 3.500 6.150 3.023 3.023 3.023 0.477 1 0 "[ ]" 1
656 1 55 LEU HG 1 85 TYR QD 4.500 . 4.650 3.824 3.824 3.824 . 0 0 "[ ]" 1
657 1 55 LEU QB 1 85 TYR QD 6.200 3.700 6.350 4.803 4.803 4.803 . 0 0 "[ ]" 1
658 1 55 LEU QD 1 85 TYR QD 4.500 2.700 4.650 2.011 2.011 2.011 0.689 1 1 [+] 1
659 1 49 LEU HA 1 85 TYR QD 7.200 4.700 7.350 4.124 4.124 4.124 0.576 1 1 [+] 1
660 1 52 GLY HA3 1 85 TYR QD 5.500 3.000 5.650 4.737 4.737 4.737 . 0 0 "[ ]" 1
661 1 85 TYR QE 1 102 LEU QB 6.200 3.700 6.350 3.656 3.656 3.656 0.044 1 0 "[ ]" 1
662 1 50 ARG QB 1 85 TYR QE 6.500 4.000 6.650 3.516 3.516 3.516 0.484 1 0 "[ ]" 1
663 1 81 ASP HA 1 85 TYR QE 5.500 3.000 5.650 3.932 3.932 3.932 . 0 0 "[ ]" 1
664 1 81 ASP HB2 1 85 TYR QE 5.100 2.600 5.250 4.279 4.279 4.279 . 0 0 "[ ]" 1
665 1 81 ASP HB3 1 85 TYR QE 3.900 . 4.050 2.569 2.569 2.569 . 0 0 "[ ]" 1
666 1 55 LEU QB 1 85 TYR QE 6.500 4.000 6.650 5.148 5.148 5.148 . 0 0 "[ ]" 1
667 1 55 LEU QD 1 85 TYR QE 5.500 3.000 5.650 2.120 2.120 2.120 0.880 1 1 [+] 1
668 1 55 LEU HG 1 85 TYR QE 5.000 2.500 5.150 3.690 3.690 3.690 . 0 0 "[ ]" 1
669 1 74 ILE QG 1 85 TYR QE 7.200 4.700 7.350 5.171 5.171 5.171 . 0 0 "[ ]" 1
670 1 74 ILE MD 1 85 TYR QE 5.300 2.800 5.450 3.268 3.268 3.268 . 0 0 "[ ]" 1
671 1 82 GLU HA 1 85 TYR QE 6.900 4.400 7.050 5.617 5.617 5.617 . 0 0 "[ ]" 1
672 1 86 SER HA 1 100 PHE QD 5.000 2.500 5.050 3.268 3.268 3.268 . 0 0 "[ ]" 1
673 1 23 SER HA 1 100 PHE QD 4.900 2.400 5.050 3.055 3.055 3.055 . 0 0 "[ ]" 1
674 1 85 TYR QB 1 100 PHE QD 5.700 3.200 5.850 3.180 3.180 3.180 0.020 1 0 "[ ]" 1
675 1 87 VAL HB 1 100 PHE QD 6.300 3.800 6.450 4.965 4.965 4.965 . 0 0 "[ ]" 1
676 1 100 PHE QD 1 102 LEU QB 6.500 4.000 6.650 3.453 3.453 3.453 0.547 1 1 [+] 1
677 1 21 PRO QG 1 100 PHE QD 5.500 3.000 5.650 2.512 2.512 2.512 0.488 1 0 "[ ]" 1
678 1 21 PRO QD 1 100 PHE QD 6.800 4.300 6.950 2.813 2.813 2.813 1.487 1 1 [+] 1
679 1 98 ALA MB 1 100 PHE QD 6.500 4.000 6.650 3.105 3.105 3.105 0.895 1 1 [+] 1
680 1 87 VAL MG1 1 100 PHE QE 5.000 2.500 5.150 2.297 2.297 2.297 0.203 1 0 "[ ]" 1
681 1 23 SER HA 1 100 PHE QE 5.700 3.200 5.850 5.217 5.217 5.217 . 0 0 "[ ]" 1
682 1 85 TYR QB 1 100 PHE QE 4.700 2.200 4.850 2.313 2.313 2.313 . 0 0 "[ ]" 1
683 1 100 PHE QE 1 102 LEU QB 6.000 3.500 6.150 3.559 3.559 3.559 . 0 0 "[ ]" 1
684 1 87 VAL HB 1 100 PHE QE 4.900 2.400 5.050 2.690 2.690 2.690 . 0 0 "[ ]" 1
685 1 74 ILE MD 1 100 PHE QE 6.700 4.200 6.850 3.685 3.685 3.685 0.515 1 1 [+] 1
686 1 16 ARG H 1 89 VAL MG1 4.800 2.300 4.950 4.072 4.072 4.072 . 0 0 "[ ]" 1
687 1 16 ARG HA 1 17 ILE QG 4.800 2.300 4.950 3.682 3.682 3.682 . 0 0 "[ ]" 1
688 1 17 ILE H 1 96 GLN QG 4.300 . 4.450 3.027 3.027 3.027 . 0 0 "[ ]" 1
689 1 17 ILE MG 1 19 THR H 4.100 . 4.250 2.613 2.613 2.613 . 0 0 "[ ]" 1
690 1 19 THR H 1 37 ASP HB2 3.600 . 3.750 2.827 2.827 2.827 . 0 0 "[ ]" 1
691 1 19 THR H 1 37 ASP HB3 4.200 . 4.350 4.380 4.380 4.380 0.030 1 0 "[ ]" 1
692 1 17 ILE MG 1 20 LYS H 4.500 . 4.650 3.458 3.458 3.458 . 0 0 "[ ]" 1
693 1 17 ILE MG 1 20 LYS HA 4.000 . 4.150 2.596 2.596 2.596 . 0 0 "[ ]" 1
694 1 17 ILE MD 1 20 LYS HA 5.500 3.000 5.650 4.019 4.019 4.019 . 0 0 "[ ]" 1
695 1 23 SER HA 1 100 PHE HB2 3.200 . 3.350 1.911 1.911 1.911 . 0 0 "[ ]" 1
696 1 23 SER HA 1 100 PHE HB3 4.200 . 4.350 3.480 3.480 3.480 . 0 0 "[ ]" 1
697 1 23 SER HA 1 102 LEU QD 4.400 . 4.550 1.884 1.884 1.884 0.016 1 0 "[ ]" 1
698 1 25 THR HA 1 103 THR HB 3.100 . 3.250 3.225 3.225 3.225 . 0 0 "[ ]" 1
699 1 26 VAL H 1 103 THR MG 5.700 3.200 5.850 4.889 4.889 4.889 . 0 0 "[ ]" 1
700 1 26 VAL H 1 104 ILE MG 5.200 2.700 5.350 3.725 3.725 3.725 . 0 0 "[ ]" 1
701 1 26 VAL H 1 103 THR HB 3.700 . 3.850 3.623 3.623 3.623 . 0 0 "[ ]" 1
702 1 28 GLU HA 1 104 ILE MG 4.500 . 4.650 3.413 3.413 3.413 . 0 0 "[ ]" 1
703 1 28 GLU HA 1 104 ILE QG 5.300 2.800 5.450 3.711 3.711 3.711 . 0 0 "[ ]" 1
704 1 26 VAL MG1 1 28 GLU H 4.900 2.400 5.050 4.302 4.302 4.302 . 0 0 "[ ]" 1
705 1 26 VAL MG2 1 28 GLU H 4.600 2.100 4.750 2.432 2.432 2.432 . 0 0 "[ ]" 1
706 1 29 GLY H 1 77 VAL MG1 5.000 2.500 5.150 2.526 2.526 2.526 . 0 0 "[ ]" 1
707 1 29 GLY H 1 77 VAL HB 5.000 2.500 5.150 5.165 5.165 5.165 0.015 1 0 "[ ]" 1
708 1 26 VAL MG2 1 29 GLY H 5.200 2.700 5.350 4.368 4.368 4.368 . 0 0 "[ ]" 1
709 1 26 VAL MG2 1 30 GLU H 4.400 . 4.550 2.569 2.569 2.569 . 0 0 "[ ]" 1
710 1 26 VAL MG1 1 30 GLU H 4.200 . 4.350 3.434 3.434 3.434 . 0 0 "[ ]" 1
711 1 26 VAL MG1 1 31 SER H 5.100 2.600 5.250 3.002 3.002 3.002 . 0 0 "[ ]" 1
712 1 26 VAL MG2 1 31 SER H 5.000 2.500 5.150 4.037 4.037 4.037 . 0 0 "[ ]" 1
713 1 26 VAL MG2 1 32 ALA H 5.400 2.900 5.550 4.346 4.346 4.346 . 0 0 "[ ]" 1
714 1 26 VAL MG1 1 32 ALA H 4.800 2.300 4.950 3.639 3.639 3.639 . 0 0 "[ ]" 1
715 1 24 MET ME 1 33 ARG H 4.500 . 4.650 3.468 3.468 3.468 . 0 0 "[ ]" 1
716 1 21 PRO QB 1 35 SER H 4.600 2.100 4.750 2.094 2.094 2.094 0.006 1 0 "[ ]" 1
717 1 21 PRO QG 1 35 SER H 5.200 2.700 5.350 4.070 4.070 4.070 . 0 0 "[ ]" 1
718 1 35 SER HA 1 71 THR MG 4.300 . 4.450 2.066 2.066 2.066 . 0 0 "[ ]" 1
719 1 36 CYS H 1 71 THR MG 5.000 2.500 5.150 3.257 3.257 3.257 . 0 0 "[ ]" 1
720 1 21 PRO HB2 1 36 CYS HA 5.600 3.100 5.750 5.814 5.814 5.814 0.064 1 0 "[ ]" 1
721 1 21 PRO HB3 1 36 CYS HA 4.300 . 4.450 4.379 4.379 4.379 . 0 0 "[ ]" 1
722 1 19 THR HB 1 36 CYS HA 3.500 . 3.650 3.630 3.630 3.630 . 0 0 "[ ]" 1
723 1 19 THR HB 1 37 ASP H 3.000 . 3.150 2.082 2.082 2.082 . 0 0 "[ ]" 1
724 1 19 THR MG 1 37 ASP H 4.600 2.100 4.750 3.286 3.286 3.286 . 0 0 "[ ]" 1
725 1 18 LEU MD2 1 37 ASP H 5.000 2.500 5.150 4.034 4.034 4.034 . 0 0 "[ ]" 1
726 1 37 ASP HA 1 69 LYS HB2 3.200 . 3.350 2.945 2.945 2.945 . 0 0 "[ ]" 1
727 1 37 ASP HA 1 69 LYS HB3 4.500 . 4.650 2.355 2.355 2.355 . 0 0 "[ ]" 1
728 1 37 ASP HA 1 69 LYS HG2 5.500 3.000 5.650 4.575 4.575 4.575 . 0 0 "[ ]" 1
729 1 37 ASP HA 1 69 LYS HG3 5.000 2.500 5.150 4.869 4.869 4.869 . 0 0 "[ ]" 1
730 1 18 LEU QB 1 39 ASP H 4.700 2.200 4.850 3.502 3.502 3.502 . 0 0 "[ ]" 1
731 1 18 LEU MD1 1 39 ASP H 5.500 3.000 5.650 4.603 4.603 4.603 . 0 0 "[ ]" 1
732 1 16 ARG QG 1 40 GLY H 6.600 4.100 6.750 4.740 4.740 4.740 . 0 0 "[ ]" 1
733 1 44 PRO HA 1 91 ASN HB2 3.200 . 3.350 1.851 1.851 1.851 . 0 0 "[ ]" 1
734 1 44 PRO HA 1 91 ASN HB3 2.800 . 2.950 2.988 2.988 2.988 0.038 1 0 "[ ]" 1
735 1 45 THR H 1 91 ASN HB2 4.400 . 4.550 3.266 3.266 3.266 . 0 0 "[ ]" 1
736 1 45 THR H 1 91 ASN HB3 4.400 . 4.550 3.753 3.753 3.753 . 0 0 "[ ]" 1
737 1 45 THR H 1 89 VAL MG1 5.000 2.500 5.150 2.963 2.963 2.963 . 0 0 "[ ]" 1
738 1 46 VAL HA 1 87 VAL MG2 4.300 . 4.450 3.331 3.331 3.331 . 0 0 "[ ]" 1
739 1 47 THR H 1 87 VAL MG2 4.700 2.200 4.850 2.649 2.649 2.649 . 0 0 "[ ]" 1
740 1 46 VAL MG2 1 47 THR HA 5.000 2.500 5.150 3.997 3.997 3.997 . 0 0 "[ ]" 1
741 1 46 VAL MG1 1 48 TRP H 4.900 2.400 5.050 4.017 4.017 4.017 . 0 0 "[ ]" 1
742 1 48 TRP HA 1 87 VAL HB 3.100 . 3.250 3.001 3.001 3.001 . 0 0 "[ ]" 1
743 1 48 TRP HA 1 55 LEU QD 4.700 2.200 4.850 3.229 3.229 3.229 . 0 0 "[ ]" 1
744 1 48 TRP HA 1 87 VAL MG1 4.800 2.300 4.950 4.334 4.334 4.334 . 0 0 "[ ]" 1
745 1 48 TRP HA 1 87 VAL MG2 3.800 . 3.950 3.034 3.034 3.034 . 0 0 "[ ]" 1
746 1 49 LEU H 1 87 VAL HB 4.500 . 4.650 4.309 4.309 4.309 . 0 0 "[ ]" 1
747 1 49 LEU H 1 87 VAL MG2 5.400 2.900 5.550 4.570 4.570 4.570 . 0 0 "[ ]" 1
748 1 49 LEU H 1 55 LEU QD 4.500 . 4.650 2.663 2.663 2.663 . 0 0 "[ ]" 1
749 1 49 LEU HA 1 55 LEU HG 5.200 2.700 5.350 4.481 4.481 4.481 . 0 0 "[ ]" 1
750 1 49 LEU HA 1 55 LEU QD 3.600 . 3.750 1.778 1.778 1.778 . 0 0 "[ ]" 1
751 1 50 ARG H 1 55 LEU QD 5.000 2.500 5.150 2.756 2.756 2.756 . 0 0 "[ ]" 1
752 1 50 ARG HA 1 55 LEU QD 6.000 3.500 6.150 4.446 4.446 4.446 . 0 0 "[ ]" 1
753 1 49 LEU MD1 1 51 LYS H 6.400 3.900 6.550 5.310 5.310 5.310 . 0 0 "[ ]" 1
754 1 52 GLY HA3 1 55 LEU QD 5.100 2.600 5.250 3.322 3.322 3.322 . 0 0 "[ ]" 1
755 1 52 GLY H 1 55 LEU QD 5.100 2.600 5.250 3.231 3.231 3.231 . 0 0 "[ ]" 1
756 1 53 GLN H 1 55 LEU QD 6.000 3.500 6.150 4.603 4.603 4.603 . 0 0 "[ ]" 1
757 1 49 LEU MD1 1 54 VAL H 6.500 4.000 6.650 4.372 4.372 4.372 . 0 0 "[ ]" 1
758 1 55 LEU HA 1 61 HIS QB 4.600 2.200 4.750 3.863 3.863 3.863 . 0 0 "[ ]" 1
759 1 56 SER HA 1 63 VAL QG 5.500 3.000 5.650 2.223 2.223 2.223 0.777 1 1 [+] 1
760 1 57 THR H 1 63 VAL QG 5.000 3.900 5.150 3.010 3.010 3.010 0.890 1 1 [+] 1
761 1 57 THR H 1 63 VAL HB 4.300 . 4.450 2.620 2.620 2.620 . 0 0 "[ ]" 1
762 1 58 SER H 1 61 HIS QB 5.400 2.900 5.550 4.128 4.128 4.128 . 0 0 "[ ]" 1
763 1 58 SER QB 1 60 ARG H 5.000 2.500 5.150 2.918 2.918 2.918 . 0 0 "[ ]" 1
764 1 61 HIS HA 1 74 ILE MD 5.500 3.000 5.650 4.615 4.615 4.615 . 0 0 "[ ]" 1
765 1 58 SER QB 1 61 HIS H 5.500 3.000 5.650 3.548 3.548 3.548 . 0 0 "[ ]" 1
766 1 57 THR HB 1 61 HIS H 5.600 3.100 5.750 5.825 5.825 5.825 0.075 1 0 "[ ]" 1
767 1 62 GLN H 1 73 GLU QG 4.500 . 4.650 3.747 3.747 3.747 . 0 0 "[ ]" 1
768 1 62 GLN H 1 74 ILE MG 5.300 2.800 5.450 3.959 3.959 3.959 . 0 0 "[ ]" 1
769 1 62 GLN H 1 74 ILE QG 4.500 . 4.650 3.528 3.528 3.528 . 0 0 "[ ]" 1
770 1 57 THR MG 1 63 VAL H 4.600 2.100 4.750 1.777 1.777 1.777 0.323 1 0 "[ ]" 1
771 1 65 THR HA 1 70 SER HB2 3.800 . 3.950 3.924 3.924 3.924 . 0 0 "[ ]" 1
772 1 65 THR HA 1 70 SER HB3 4.300 . 4.450 4.464 4.464 4.464 0.014 1 0 "[ ]" 1
773 1 43 VAL MG1 1 67 LYS HA 5.500 3.000 5.650 3.008 3.008 3.008 . 0 0 "[ ]" 1
774 1 43 VAL MG2 1 67 LYS HA 4.500 . 4.650 3.943 3.943 3.943 . 0 0 "[ ]" 1
775 1 66 THR MG 1 68 TYR H 4.900 2.400 5.050 3.610 3.610 3.610 . 0 0 "[ ]" 1
776 1 66 THR MG 1 69 LYS H 5.200 2.700 5.350 4.325 4.325 4.325 . 0 0 "[ ]" 1
777 1 36 CYS HG 1 70 SER H 3.700 . 3.850 3.549 3.549 3.549 . 0 0 "[ ]" 1
778 1 46 VAL MG2 1 70 SER H 5.300 2.800 5.450 3.842 3.842 3.842 . 0 0 "[ ]" 1
779 1 65 THR MG 1 70 SER HA 4.700 2.200 4.850 2.238 2.238 2.238 . 0 0 "[ ]" 1
780 1 46 VAL MG2 1 70 SER HA 6.000 3.500 6.150 4.361 4.361 4.361 . 0 0 "[ ]" 1
781 1 63 VAL QG 1 71 THR H 4.800 2.300 4.950 3.644 3.644 3.644 . 0 0 "[ ]" 1
782 1 46 VAL MG2 1 71 THR H 5.500 3.000 5.650 4.358 4.358 4.358 . 0 0 "[ ]" 1
783 1 35 SER QB 1 71 THR HA 3.900 . 4.050 3.200 3.200 3.200 . 0 0 "[ ]" 1
784 1 34 PHE QB 1 72 PHE H 4.600 2.100 4.750 2.483 2.483 2.483 . 0 0 "[ ]" 1
785 1 63 VAL QG 1 72 PHE HA . 2.600 4.150 1.880 1.880 1.880 0.720 1 1 [+] 1
786 1 63 VAL QG 1 73 GLU H 4.300 . 4.450 3.341 3.341 3.341 . 0 0 "[ ]" 1
787 1 61 HIS QB 1 75 SER H 5.600 3.100 5.750 4.962 4.962 4.962 . 0 0 "[ ]" 1
788 1 75 SER H 1 77 VAL HB 4.700 2.200 4.850 4.862 4.862 4.862 0.012 1 0 "[ ]" 1
789 1 78 GLN HB3 1 80 SER H 4.200 . 4.350 4.280 4.280 4.280 . 0 0 "[ ]" 1
790 1 78 GLN HB2 1 80 SER H 4.400 . 4.550 3.738 3.738 3.738 . 0 0 "[ ]" 1
791 1 60 ARG QD 1 80 SER H 5.500 3.000 5.650 3.462 3.462 3.462 . 0 0 "[ ]" 1
792 1 81 ASP H 1 104 ILE QG 5.400 2.900 5.550 3.442 3.442 3.442 . 0 0 "[ ]" 1
793 1 81 ASP H 1 104 ILE MD 4.800 2.300 4.950 3.196 3.196 3.196 . 0 0 "[ ]" 1
794 1 82 GLU H 1 104 ILE QG 4.700 2.200 4.850 3.606 3.606 3.606 . 0 0 "[ ]" 1
795 1 82 GLU H 1 104 ILE MD 4.500 . 4.650 2.265 2.265 2.265 . 0 0 "[ ]" 1
796 1 82 GLU HA 1 103 THR MG 4.500 . 4.650 3.729 3.729 3.729 . 0 0 "[ ]" 1
797 1 83 GLY H 1 104 ILE QG 6.400 3.900 6.550 5.936 5.936 5.936 . 0 0 "[ ]" 1
798 1 83 GLY H 1 104 ILE MD 5.500 3.000 5.650 3.765 3.765 3.765 . 0 0 "[ ]" 1
799 1 83 GLY H 1 103 THR MG 4.000 . 4.150 3.341 3.341 3.341 . 0 0 "[ ]" 1
800 1 83 GLY QA 1 103 THR MG 4.900 2.400 5.050 2.500 2.500 2.500 . 0 0 "[ ]" 1
801 1 84 ASN H 1 101 THR MG 5.000 2.500 5.150 3.760 3.760 3.760 . 0 0 "[ ]" 1
802 1 84 ASN HA 1 101 THR MG 4.000 . 4.150 2.286 2.286 2.286 . 0 0 "[ ]" 1
803 1 84 ASN H 1 101 THR HB 3.600 . 3.750 2.793 2.793 2.793 . 0 0 "[ ]" 1
804 1 85 TYR H 1 101 THR MG 5.400 2.900 5.550 3.508 3.508 3.508 . 0 0 "[ ]" 1
805 1 85 TYR H 1 102 LEU QD 5.200 2.700 5.350 3.809 3.809 3.809 . 0 0 "[ ]" 1
806 1 55 LEU QD 1 85 TYR H 6.500 4.000 6.650 5.029 5.029 5.029 . 0 0 "[ ]" 1
807 1 50 ARG QB 1 86 SER H 4.500 . 4.650 1.851 1.851 1.851 0.149 1 0 "[ ]" 1
808 1 55 LEU QD 1 86 SER H 5.100 2.700 5.250 2.814 2.814 2.814 . 0 0 "[ ]" 1
809 1 86 SER HA 1 87 VAL MG1 4.800 2.300 4.950 3.324 3.324 3.324 . 0 0 "[ ]" 1
810 1 87 VAL H 1 99 GLU QG 5.300 2.800 5.450 3.762 3.762 3.762 . 0 0 "[ ]" 1
811 1 87 VAL H 1 98 ALA MB 4.900 2.400 5.050 3.584 3.584 3.584 . 0 0 "[ ]" 1
812 1 49 LEU MD2 1 87 VAL HA 4.200 . 4.350 3.247 3.247 3.247 . 0 0 "[ ]" 1
813 1 47 THR HB 1 88 VAL H 3.600 . 3.750 3.424 3.424 3.424 . 0 0 "[ ]" 1
814 1 46 VAL MG2 1 89 VAL HA 4.200 . 4.350 3.438 3.438 3.438 . 0 0 "[ ]" 1
815 1 87 VAL MG2 1 89 VAL HA 5.000 2.500 5.150 3.656 3.656 3.656 . 0 0 "[ ]" 1
816 1 45 THR MG 1 90 GLU H 5.000 2.500 5.150 4.222 4.222 4.222 . 0 0 "[ ]" 1
817 1 91 ASN H 1 95 LYS QG 5.600 3.100 5.750 4.310 4.310 4.310 . 0 0 "[ ]" 1
818 1 91 ASN HB3 1 93 GLU H 3.700 . 3.850 3.992 3.992 3.992 0.142 1 0 "[ ]" 1
819 1 90 GLU QG 1 95 LYS HA 4.000 . 4.150 3.786 3.786 3.786 . 0 0 "[ ]" 1
820 1 17 ILE QG 1 96 GLN HA 5.600 3.100 5.750 4.723 4.723 4.723 . 0 0 "[ ]" 1
821 1 17 ILE MD 1 97 GLU H 4.600 2.100 4.750 2.787 2.787 2.787 . 0 0 "[ ]" 1
822 1 89 VAL HB 1 97 GLU HA 3.600 . 3.750 3.174 3.174 3.174 . 0 0 "[ ]" 1
823 1 89 VAL QG 1 97 GLU HA 4.800 2.300 4.950 3.725 3.725 3.725 . 0 0 "[ ]" 1
824 1 17 ILE MD 1 97 GLU HA 3.800 . 3.950 1.987 1.987 1.987 . 0 0 "[ ]" 1
825 1 87 VAL MG1 1 97 GLU HA 4.100 . 4.250 3.366 3.366 3.366 . 0 0 "[ ]" 1
826 1 87 VAL HB 1 98 ALA H 4.800 2.300 4.950 4.841 4.841 4.841 . 0 0 "[ ]" 1
827 1 87 VAL MG1 1 98 ALA H 4.600 2.100 4.750 2.357 2.357 2.357 . 0 0 "[ ]" 1
828 1 87 VAL MG2 1 98 ALA H 4.900 2.400 5.050 4.105 4.105 4.105 . 0 0 "[ ]" 1
829 1 17 ILE MG 1 98 ALA HA 5.800 3.300 5.950 4.356 4.356 4.356 . 0 0 "[ ]" 1
830 1 17 ILE MD 1 98 ALA HA 4.800 2.300 4.950 3.388 3.388 3.388 . 0 0 "[ ]" 1
831 1 86 SER HB2 1 98 ALA H 4.200 . 4.350 4.365 4.365 4.365 0.015 1 0 "[ ]" 1
832 1 86 SER HB2 1 99 GLU HA 3.600 . 3.750 3.760 3.760 3.760 0.010 1 0 "[ ]" 1
833 1 86 SER HB3 1 99 GLU HA 3.200 . 3.350 2.156 2.156 2.156 . 0 0 "[ ]" 1
834 1 86 SER QB 1 100 PHE H 4.400 . 4.550 3.729 3.729 3.729 . 0 0 "[ ]" 1
835 1 23 SER HB3 1 100 PHE HA 3.800 . 3.950 3.498 3.498 3.498 . 0 0 "[ ]" 1
836 1 23 SER HB3 1 101 THR H 3.900 . 4.050 2.308 2.308 2.308 . 0 0 "[ ]" 1
837 1 23 SER HB2 1 101 THR H 3.700 . 3.850 3.554 3.554 3.554 . 0 0 "[ ]" 1
838 1 82 GLU QB 1 103 THR HA 5.400 2.900 5.550 4.977 4.977 4.977 . 0 0 "[ ]" 1
839 1 16 ARG HE 1 39 ASP HB3 3.800 . 3.950 3.148 3.148 3.148 . 0 0 "[ ]" 1
840 1 16 ARG HE 1 39 ASP HB2 4.200 . 4.350 2.823 2.823 2.823 . 0 0 "[ ]" 1
841 1 21 PRO QD 1 36 CYS HG 5.000 2.500 5.150 4.014 4.014 4.014 . 0 0 "[ ]" 1
842 1 36 CYS HG 1 87 VAL MG2 4.400 . 4.550 2.802 2.802 2.802 . 0 0 "[ ]" 1
843 1 36 CYS HG 1 48 TRP HZ2 4.100 . 4.250 3.257 3.257 3.257 . 0 0 "[ ]" 1
844 1 41 GLU H 1 91 ASN HD22 4.300 . 4.450 2.822 2.822 2.822 . 0 0 "[ ]" 1
845 1 50 ARG HE 1 84 ASN HB2 4.500 . 4.650 3.339 3.339 3.339 . 0 0 "[ ]" 1
846 1 50 ARG HE 1 84 ASN HB3 4.000 . 4.150 2.229 2.229 2.229 . 0 0 "[ ]" 1
847 1 65 THR MG 1 70 SER HG 4.600 2.100 4.750 3.245 3.245 3.245 . 0 0 "[ ]" 1
848 1 65 THR HA 1 70 SER HG 3.100 . 3.250 3.346 3.346 3.346 0.096 1 0 "[ ]" 1
849 1 46 VAL MG1 1 70 SER HG 5.000 2.500 5.150 2.585 2.585 2.585 . 0 0 "[ ]" 1
850 1 46 VAL MG2 1 70 SER HG 3.500 . 3.650 2.792 2.792 2.792 . 0 0 "[ ]" 1
851 1 64 THR MG 1 70 SER HG 5.000 2.500 5.150 4.008 4.008 4.008 . 0 0 "[ ]" 1
852 1 81 ASP HA 1 85 TYR HH 2.900 . 3.050 2.357 2.357 2.357 . 0 0 "[ ]" 1
853 1 81 ASP HB2 1 85 TYR HH 3.300 . 3.450 3.475 3.475 3.475 0.025 1 0 "[ ]" 1
854 1 81 ASP HB3 1 85 TYR HH 3.200 . 3.350 2.130 2.130 2.130 . 0 0 "[ ]" 1
855 1 81 ASP H 1 85 TYR HH 4.500 . 4.650 4.596 4.596 4.596 . 0 0 "[ ]" 1
856 1 85 TYR HH 1 104 ILE QG 7.000 4.500 7.150 5.760 5.760 5.760 . 0 0 "[ ]" 1
857 1 85 TYR HH 1 104 ILE MD 6.700 4.200 6.850 4.464 4.464 4.464 . 0 0 "[ ]" 1
858 1 53 GLN HE21 1 54 VAL MG1 5.600 3.100 5.750 4.513 4.513 4.513 . 0 0 "[ ]" 1
859 1 53 GLN HE22 1 54 VAL MG2 5.000 2.500 5.150 2.839 2.839 2.839 . 0 0 "[ ]" 1
860 1 62 GLN QE 1 64 THR MG 4.800 2.300 4.950 3.865 3.865 3.865 . 0 0 "[ ]" 1
861 1 57 THR MG 1 62 GLN QE 4.900 2.600 5.050 1.960 1.960 1.960 0.640 1 1 [+] 1
862 1 84 ASN HD21 1 101 THR MG 5.300 2.800 5.450 3.867 3.867 3.867 . 0 0 "[ ]" 1
863 1 84 ASN HD22 1 101 THR MG 5.400 2.900 5.550 3.109 3.109 3.109 . 0 0 "[ ]" 1
864 1 17 ILE MD 1 96 GLN HE21 5.000 2.500 5.150 3.337 3.337 3.337 . 0 0 "[ ]" 1
865 1 16 ARG QD 1 96 GLN HE21 6.600 4.100 6.750 6.031 6.031 6.031 . 0 0 "[ ]" 1
866 1 17 ILE HB 1 96 GLN HE21 4.200 . 4.350 2.236 2.236 2.236 . 0 0 "[ ]" 1
867 1 17 ILE MD 1 96 GLN HE22 5.500 3.000 5.650 4.594 4.594 4.594 . 0 0 "[ ]" 1
868 1 17 ILE HB 1 96 GLN HE22 3.900 . 4.050 3.123 3.123 3.123 . 0 0 "[ ]" 1
869 1 16 ARG QD 1 96 GLN HE22 5.500 3.000 5.650 4.790 4.790 4.790 . 0 0 "[ ]" 1
870 1 17 ILE MD 1 98 ALA MB 5.500 3.000 5.650 2.107 2.107 2.107 0.893 1 1 [+] 1
871 1 17 ILE MG 1 98 ALA MB 6.000 3.500 6.150 2.567 2.567 2.567 0.933 1 1 [+] 1
872 1 21 PRO QD 1 36 CYS HB2 4.400 . 4.550 2.782 2.782 2.782 . 0 0 "[ ]" 1
873 1 21 PRO QD 1 36 CYS HB3 4.800 2.300 4.950 1.890 1.890 1.890 0.410 1 0 "[ ]" 1
874 1 21 PRO QD 1 87 VAL MG2 5.700 3.200 5.850 4.168 4.168 4.168 . 0 0 "[ ]" 1
875 1 21 PRO QD 1 87 VAL MG1 4.500 . 4.650 2.560 2.560 2.560 . 0 0 "[ ]" 1
876 1 21 PRO QD 1 98 ALA MB 4.800 2.300 4.950 2.145 2.145 2.145 0.155 1 0 "[ ]" 1
877 1 24 MET QB 1 26 VAL MG1 5.600 3.100 5.750 3.408 3.408 3.408 . 0 0 "[ ]" 1
878 1 24 MET QB 1 26 VAL MG2 6.600 4.100 6.750 4.458 4.458 4.458 . 0 0 "[ ]" 1
879 1 27 TYR HB2 1 105 GLN QB 6.800 4.300 6.950 4.405 4.405 4.405 . 0 0 "[ ]" 1
880 1 27 TYR HB2 1 30 GLU QG 4.800 2.300 4.950 4.470 4.470 4.470 . 0 0 "[ ]" 1
881 1 27 TYR HB3 1 30 GLU QG 5.000 2.500 5.150 4.628 4.628 4.628 . 0 0 "[ ]" 1
882 1 36 CYS HB2 1 87 VAL MG2 5.500 3.000 5.650 4.225 4.225 4.225 . 0 0 "[ ]" 1
883 1 36 CYS HB3 1 87 VAL MG2 6.000 3.500 6.150 4.232 4.232 4.232 . 0 0 "[ ]" 1
884 1 19 THR HB 1 37 ASP HB2 3.400 . 3.550 2.383 2.383 2.383 . 0 0 "[ ]" 1
885 1 19 THR HB 1 37 ASP HB3 4.000 . 4.150 3.933 3.933 3.933 . 0 0 "[ ]" 1
886 1 37 ASP HB2 1 68 TYR HB2 6.700 4.200 6.850 6.918 6.918 6.918 0.068 1 0 "[ ]" 1
887 1 37 ASP HB3 1 68 TYR HB2 5.700 3.200 5.850 5.371 5.371 5.371 . 0 0 "[ ]" 1
888 1 38 THR MG 1 46 VAL MG2 4.900 2.400 5.050 3.121 3.121 3.121 . 0 0 "[ ]" 1
889 1 46 VAL MG2 1 65 THR MG 5.400 2.900 5.550 3.642 3.642 3.642 . 0 0 "[ ]" 1
890 1 46 VAL MG1 1 65 THR MG 4.500 . 4.650 1.726 1.726 1.726 0.274 1 0 "[ ]" 1
891 1 47 THR HB 1 49 LEU MD2 4.600 2.100 4.750 2.554 2.554 2.554 . 0 0 "[ ]" 1
892 1 47 THR HB 1 49 LEU MD1 6.000 3.500 6.150 4.619 4.619 4.619 . 0 0 "[ ]" 1
893 1 47 THR MG 1 54 VAL HB 4.600 2.100 4.750 4.027 4.027 4.027 . 0 0 "[ ]" 1
894 1 47 THR MG 1 54 VAL MG1 5.300 2.800 5.450 3.311 3.311 3.311 . 0 0 "[ ]" 1
895 1 47 THR HB 1 88 VAL HB 4.000 . 4.150 4.357 4.357 4.357 0.207 1 0 "[ ]" 1
896 1 48 TRP HB2 1 55 LEU QD 4.000 2.100 4.150 2.874 2.874 2.874 . 0 0 "[ ]" 1
897 1 48 TRP HB3 1 55 LEU QD 3.000 . 3.150 1.836 1.836 1.836 . 0 0 "[ ]" 1
898 1 48 TRP HB2 1 55 LEU HB2 2.400 . 2.550 1.943 1.943 1.943 . 0 0 "[ ]" 1
899 1 48 TRP HB2 1 55 LEU HB3 3.900 . 4.050 2.353 2.353 2.353 . 0 0 "[ ]" 1
900 1 48 TRP HB3 1 55 LEU HB2 2.600 . 2.750 2.290 2.290 2.290 . 0 0 "[ ]" 1
901 1 48 TRP HB3 1 55 LEU HB3 3.700 . 3.850 2.619 2.619 2.619 . 0 0 "[ ]" 1
902 1 49 LEU MD1 1 54 VAL MG1 5.800 3.300 5.950 3.736 3.736 3.736 . 0 0 "[ ]" 1
903 1 49 LEU QB 1 54 VAL MG1 5.000 2.500 5.150 3.106 3.106 3.106 . 0 0 "[ ]" 1
904 1 49 LEU MD2 1 88 VAL HB 5.200 2.700 5.350 3.755 3.755 3.755 . 0 0 "[ ]" 1
905 1 51 LYS QD 1 82 GLU QG 6.500 4.000 6.650 3.922 3.922 3.922 0.078 1 0 "[ ]" 1
906 1 55 LEU QD 1 72 PHE QB 6.000 3.500 6.150 3.776 3.776 3.776 . 0 0 "[ ]" 1
907 1 50 ARG QB 1 55 LEU QD 5.000 2.500 5.150 2.829 2.829 2.829 . 0 0 "[ ]" 1
908 1 57 THR MG 1 63 VAL HB 4.900 2.400 5.050 3.247 3.247 3.247 . 0 0 "[ ]" 1
909 1 57 THR MG 1 63 VAL QG 4.500 3.500 4.650 2.624 2.624 2.624 0.876 1 1 [+] 1
910 1 58 SER HB2 1 61 HIS QB 7.000 4.500 7.150 5.058 5.058 5.058 . 0 0 "[ ]" 1
911 1 60 ARG QB 1 78 GLN QG 5.500 3.000 5.650 4.361 4.361 4.361 . 0 0 "[ ]" 1
912 1 60 ARG QG 1 78 GLN QG 6.100 3.600 6.250 3.682 3.682 3.682 . 0 0 "[ ]" 1
913 1 60 ARG QB 1 76 SER HB2 6.000 3.500 6.150 5.469 5.469 5.469 . 0 0 "[ ]" 1
914 1 46 VAL MG2 1 70 SER HB2 4.000 . 4.150 2.430 2.430 2.430 . 0 0 "[ ]" 1
915 1 46 VAL MG2 1 70 SER HB3 3.800 . 3.950 2.275 2.275 2.275 . 0 0 "[ ]" 1
916 1 70 SER HB2 1 87 VAL MG2 5.000 2.500 5.150 4.427 4.427 4.427 . 0 0 "[ ]" 1
917 1 77 VAL MG2 1 81 ASP HB2 3.000 . 3.150 1.778 1.778 1.778 . 0 0 "[ ]" 1
918 1 77 VAL MG2 1 81 ASP HB3 4.000 . 4.150 2.549 2.549 2.549 . 0 0 "[ ]" 1
919 1 84 ASN HB2 1 101 THR MG 5.800 3.300 5.950 4.212 4.212 4.212 . 0 0 "[ ]" 1
920 1 84 ASN HB3 1 101 THR MG 5.200 2.700 5.350 3.779 3.779 3.779 . 0 0 "[ ]" 1
921 1 84 ASN HB2 1 101 THR HB 4.200 . 4.350 4.429 4.429 4.429 0.079 1 0 "[ ]" 1
922 1 84 ASN HB3 1 101 THR HB 4.600 2.100 4.750 4.787 4.787 4.787 0.037 1 0 "[ ]" 1
923 1 86 SER HB3 1 87 VAL MG1 5.200 2.700 5.350 3.988 3.988 3.988 . 0 0 "[ ]" 1
924 1 46 VAL MG2 1 87 VAL MG2 4.500 . 4.650 1.754 1.754 1.754 0.246 1 0 "[ ]" 1
925 1 17 ILE MD 1 87 VAL MG2 5.200 2.700 5.350 3.324 3.324 3.324 . 0 0 "[ ]" 1
926 1 46 VAL MG1 1 87 VAL MG2 5.500 3.000 5.650 3.627 3.627 3.627 . 0 0 "[ ]" 1
927 1 87 VAL MG2 1 89 VAL MG2 4.600 2.100 4.750 1.751 1.751 1.751 0.349 1 0 "[ ]" 1
928 1 87 VAL MG2 1 98 ALA MB 5.200 2.700 5.350 3.427 3.427 3.427 . 0 0 "[ ]" 1
929 1 87 VAL MG2 1 89 VAL HB 4.100 . 4.250 3.455 3.455 3.455 . 0 0 "[ ]" 1
930 1 89 VAL HB 1 96 GLN QG 6.400 3.900 6.550 4.586 4.586 4.586 . 0 0 "[ ]" 1
931 1 89 VAL HB 1 96 GLN QB 5.900 3.400 6.050 3.782 3.782 3.782 . 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 48
_Distance_constraint_stats_list.Viol_count 5
_Distance_constraint_stats_list.Viol_total 0.340
_Distance_constraint_stats_list.Viol_max 0.213
_Distance_constraint_stats_list.Viol_rms 0.0323
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0071
_Distance_constraint_stats_list.Viol_average_violations_only 0.0681
_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 24 MET 0.008 0.008 1 0 "[ ]"
1 26 VAL 0.213 0.213 1 0 "[ ]"
1 34 PHE 0.000 0.000 . 0 "[ ]"
1 36 CYS 0.000 0.000 . 0 "[ ]"
1 47 THR 0.017 0.017 1 0 "[ ]"
1 49 LEU 0.000 0.000 . 0 "[ ]"
1 62 GLN 0.000 0.000 . 0 "[ ]"
1 64 THR 0.055 0.055 1 0 "[ ]"
1 70 SER 0.000 0.000 . 0 "[ ]"
1 71 THR 0.055 0.055 1 0 "[ ]"
1 72 PHE 0.000 0.000 . 0 "[ ]"
1 73 GLU 0.000 0.000 . 0 "[ ]"
1 83 GLY 0.000 0.000 . 0 "[ ]"
1 85 TYR 0.000 0.000 . 0 "[ ]"
1 86 SER 0.000 0.000 . 0 "[ ]"
1 87 VAL 0.000 0.000 . 0 "[ ]"
1 88 VAL 0.017 0.017 1 0 "[ ]"
1 89 VAL 0.000 0.000 . 0 "[ ]"
1 91 ASN 0.048 0.048 1 0 "[ ]"
1 94 GLY 0.048 0.048 1 0 "[ ]"
1 96 GLN 0.000 0.000 . 0 "[ ]"
1 98 ALA 0.000 0.000 . 0 "[ ]"
1 100 PHE 0.000 0.000 . 0 "[ ]"
1 101 THR 0.000 0.000 . 0 "[ ]"
1 102 LEU 0.000 0.000 . 0 "[ ]"
1 103 THR 0.221 0.213 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 24 MET O 1 103 THR H 2.700 . 2.850 2.858 2.858 2.858 0.008 1 0 "[ ]" 2
2 1 24 MET O 1 103 THR N 3.700 . 3.850 3.707 3.707 3.707 . 0 0 "[ ]" 2
3 1 24 MET H 1 101 THR O 2.700 . 2.850 2.180 2.180 2.180 . 0 0 "[ ]" 2
4 1 24 MET N 1 101 THR O 3.700 . 3.850 3.142 3.142 3.142 . 0 0 "[ ]" 2
5 1 26 VAL H 1 103 THR O 2.700 . 2.850 2.101 2.101 2.101 . 0 0 "[ ]" 2
6 1 26 VAL N 1 103 THR O 2.700 . 2.850 3.063 3.063 3.063 0.213 1 0 "[ ]" 2
7 1 36 CYS O 1 70 SER H 2.700 . 2.850 2.110 2.110 2.110 . 0 0 "[ ]" 2
8 1 36 CYS O 1 70 SER N 3.700 . 3.850 2.908 2.908 2.908 . 0 0 "[ ]" 2
9 1 36 CYS H 1 70 SER O 2.700 . 2.850 2.154 2.154 2.154 . 0 0 "[ ]" 2
10 1 36 CYS N 1 70 SER O 3.700 . 3.850 3.041 3.041 3.041 . 0 0 "[ ]" 2
11 1 34 PHE O 1 72 PHE H 2.700 . 2.850 2.520 2.520 2.520 . 0 0 "[ ]" 2
12 1 34 PHE O 1 72 PHE N 3.700 . 3.850 3.389 3.389 3.389 . 0 0 "[ ]" 2
13 1 34 PHE H 1 72 PHE O 2.700 . 2.850 2.138 2.138 2.138 . 0 0 "[ ]" 2
14 1 34 PHE N 1 72 PHE O 3.700 . 3.850 2.789 2.789 2.789 . 0 0 "[ ]" 2
15 1 47 THR O 1 88 VAL H 2.700 . 2.850 2.092 2.092 2.092 . 0 0 "[ ]" 2
16 1 47 THR O 1 88 VAL N 3.700 . 3.850 2.925 2.925 2.925 . 0 0 "[ ]" 2
17 1 47 THR H 1 88 VAL O 2.700 . 2.850 2.867 2.867 2.867 0.017 1 0 "[ ]" 2
18 1 47 THR N 1 88 VAL O 3.700 . 3.850 3.635 3.635 3.635 . 0 0 "[ ]" 2
19 1 49 LEU O 1 86 SER H 2.700 . 2.850 2.804 2.804 2.804 . 0 0 "[ ]" 2
20 1 49 LEU O 1 86 SER N 3.700 . 3.850 3.465 3.465 3.465 . 0 0 "[ ]" 2
21 1 49 LEU H 1 86 SER O 2.700 . 2.850 2.149 2.149 2.149 . 0 0 "[ ]" 2
22 1 49 LEU N 1 86 SER O 3.700 . 3.850 3.021 3.021 3.021 . 0 0 "[ ]" 2
23 1 62 GLN O 1 73 GLU H 2.700 . 2.850 2.180 2.180 2.180 . 0 0 "[ ]" 2
24 1 62 GLN O 1 73 GLU N 3.700 . 3.850 3.134 3.134 3.134 . 0 0 "[ ]" 2
25 1 62 GLN H 1 73 GLU O 2.700 . 2.850 2.556 2.556 2.556 . 0 0 "[ ]" 2
26 1 62 GLN N 1 73 GLU O 3.700 . 3.850 3.358 3.358 3.358 . 0 0 "[ ]" 2
27 1 64 THR O 1 71 THR H 2.700 . 2.850 2.142 2.142 2.142 . 0 0 "[ ]" 2
28 1 64 THR O 1 71 THR N 3.700 . 3.850 3.105 3.105 3.105 . 0 0 "[ ]" 2
29 1 64 THR H 1 71 THR O 2.700 . 2.850 2.170 2.170 2.170 . 0 0 "[ ]" 2
30 1 64 THR N 1 71 THR O 2.700 . 2.850 2.905 2.905 2.905 0.055 1 0 "[ ]" 2
31 1 83 GLY O 1 102 LEU H 2.700 . 2.850 2.151 2.151 2.151 . 0 0 "[ ]" 2
32 1 83 GLY O 1 102 LEU N 3.700 . 3.850 3.058 3.058 3.058 . 0 0 "[ ]" 2
33 1 85 TYR O 1 100 PHE H 2.700 . 2.850 2.164 2.164 2.164 . 0 0 "[ ]" 2
34 1 85 TYR O 1 100 PHE N 3.700 . 3.850 2.999 2.999 2.999 . 0 0 "[ ]" 2
35 1 85 TYR H 1 100 PHE O 2.700 . 2.850 2.084 2.084 2.084 . 0 0 "[ ]" 2
36 1 85 TYR N 1 100 PHE O 3.700 . 3.850 2.974 2.974 2.974 . 0 0 "[ ]" 2
37 1 87 VAL O 1 98 ALA H 2.700 . 2.850 2.108 2.108 2.108 . 0 0 "[ ]" 2
38 1 87 VAL O 1 98 ALA N 3.700 . 3.850 2.876 2.876 2.876 . 0 0 "[ ]" 2
39 1 87 VAL H 1 98 ALA O 2.700 . 2.850 2.177 2.177 2.177 . 0 0 "[ ]" 2
40 1 87 VAL N 1 98 ALA O 3.700 . 3.850 3.116 3.116 3.116 . 0 0 "[ ]" 2
41 1 89 VAL O 1 96 GLN H 2.700 . 2.850 2.163 2.163 2.163 . 0 0 "[ ]" 2
42 1 89 VAL O 1 96 GLN N 3.700 . 3.850 2.899 2.899 2.899 . 0 0 "[ ]" 2
43 1 89 VAL H 1 96 GLN O 2.700 . 2.850 2.665 2.665 2.665 . 0 0 "[ ]" 2
44 1 89 VAL N 1 96 GLN O 3.700 . 3.850 2.866 2.866 2.866 . 0 0 "[ ]" 2
45 1 91 ASN O 1 94 GLY H 2.700 . 2.850 2.898 2.898 2.898 0.048 1 0 "[ ]" 2
46 1 91 ASN O 1 94 GLY N 3.700 . 3.850 3.413 3.413 3.413 . 0 0 "[ ]" 2
47 1 91 ASN H 1 94 GLY O 2.700 . 2.850 2.189 2.189 2.189 . 0 0 "[ ]" 2
48 1 91 ASN N 1 94 GLY O 3.700 . 3.850 3.124 3.124 3.124 . 0 0 "[ ]" 2
stop_
save_
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