NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
484721 |
2jp2   |
5939 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jp2
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 481
_Distance_constraint_stats_list.Viol_count 695
_Distance_constraint_stats_list.Viol_total 814.216
_Distance_constraint_stats_list.Viol_max 0.565
_Distance_constraint_stats_list.Viol_rms 0.0214
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0042
_Distance_constraint_stats_list.Viol_average_violations_only 0.0586
_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 3 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 GLU 0.779 0.202 9 0 "[ . 1 . 2]"
1 7 THR 0.779 0.202 9 0 "[ . 1 . 2]"
1 8 HIS 1.451 0.324 19 0 "[ . 1 . 2]"
1 9 PRO 0.493 0.098 9 0 "[ . 1 . 2]"
1 10 ASP 0.155 0.067 20 0 "[ . 1 . 2]"
1 11 ASP 1.660 0.324 19 0 "[ . 1 . 2]"
1 12 ASP 0.318 0.067 20 0 "[ . 1 . 2]"
1 13 SER 0.525 0.067 11 0 "[ . 1 . 2]"
1 14 TYR 1.330 0.276 9 0 "[ . 1 . 2]"
1 15 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ARG 0.357 0.069 12 0 "[ . 1 . 2]"
1 18 VAL 0.236 0.059 13 0 "[ . 1 . 2]"
1 19 LYS 0.133 0.034 12 0 "[ . 1 . 2]"
1 20 ALA 0.038 0.038 6 0 "[ . 1 . 2]"
1 21 VAL 1.202 0.135 5 0 "[ . 1 . 2]"
1 22 VAL 0.013 0.013 15 0 "[ . 1 . 2]"
1 23 MET 0.588 0.168 20 0 "[ . 1 . 2]"
1 24 THR 3.723 0.227 2 0 "[ . 1 . 2]"
1 25 ARG 1.190 0.200 13 0 "[ . 1 . 2]"
1 26 ASP 1.495 0.144 18 0 "[ . 1 . 2]"
1 27 ASP 0.161 0.073 19 0 "[ . 1 . 2]"
1 28 SER 0.250 0.101 4 0 "[ . 1 . 2]"
1 29 SER 0.196 0.097 10 0 "[ . 1 . 2]"
1 31 GLY 0.196 0.097 10 0 "[ . 1 . 2]"
1 32 TRP 4.837 0.237 12 0 "[ . 1 . 2]"
1 33 PHE 4.503 0.227 2 0 "[ . 1 . 2]"
1 34 PRO 0.506 0.091 19 0 "[ . 1 . 2]"
1 35 GLN 1.646 0.143 20 0 "[ . 1 . 2]"
1 36 GLU 0.168 0.101 9 0 "[ . 1 . 2]"
1 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 GLY 0.630 0.091 19 0 "[ . 1 . 2]"
1 39 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ILE 0.642 0.184 13 0 "[ . 1 . 2]"
1 41 SER 0.146 0.034 12 0 "[ . 1 . 2]"
1 42 ARG 0.759 0.111 6 0 "[ . 1 . 2]"
1 43 VAL 0.017 0.017 6 0 "[ . 1 . 2]"
1 44 GLY 0.083 0.037 9 0 "[ . 1 . 2]"
1 45 VAL 0.256 0.131 12 0 "[ . 1 . 2]"
1 46 CYS 0.148 0.037 9 0 "[ . 1 . 2]"
1 47 LYS 1.367 0.135 15 0 "[ . 1 . 2]"
1 48 VAL 0.275 0.066 20 0 "[ . 1 . 2]"
1 49 MET 1.353 0.565 10 1 "[ . + . 2]"
1 50 HIS 0.442 0.077 15 0 "[ . 1 . 2]"
1 52 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 SER 0.912 0.565 10 1 "[ . + . 2]"
1 58 GLY 0.548 0.135 15 0 "[ . 1 . 2]"
1 59 PHE 1.954 0.131 19 0 "[ . 1 . 2]"
1 60 LEU 1.371 0.118 9 0 "[ . 1 . 2]"
1 61 ILE 3.038 0.300 2 0 "[ . 1 . 2]"
1 62 HIS 2.328 0.118 9 0 "[ . 1 . 2]"
1 63 GLY 0.117 0.076 3 0 "[ . 1 . 2]"
1 64 GLU 1.326 0.282 5 0 "[ . 1 . 2]"
1 65 ARG 0.019 0.019 20 0 "[ . 1 . 2]"
1 66 GLN 1.005 0.184 13 0 "[ . 1 . 2]"
1 67 LYS 0.316 0.125 14 0 "[ . 1 . 2]"
1 68 ASP 0.316 0.125 14 0 "[ . 1 . 2]"
1 69 LYS 0.337 0.108 5 0 "[ . 1 . 2]"
1 70 LEU 0.392 0.146 8 0 "[ . 1 . 2]"
1 71 VAL 0.669 0.140 12 0 "[ . 1 . 2]"
1 72 VAL 0.217 0.122 18 0 "[ . 1 . 2]"
1 73 LEU 1.015 0.282 5 0 "[ . 1 . 2]"
1 74 GLU 1.027 0.282 5 0 "[ . 1 . 2]"
1 75 CYS 1.908 0.130 8 0 "[ . 1 . 2]"
1 76 TYR 0.672 0.092 17 0 "[ . 1 . 2]"
1 77 VAL 3.015 0.300 2 0 "[ . 1 . 2]"
1 78 ARG 3.092 0.300 2 0 "[ . 1 . 2]"
1 79 LYS 0.157 0.077 17 0 "[ . 1 . 2]"
1 80 ASP 0.148 0.105 18 0 "[ . 1 . 2]"
1 81 LEU 0.681 0.125 9 0 "[ . 1 . 2]"
1 82 VAL 0.359 0.095 15 0 "[ . 1 . 2]"
1 83 TYR 3.344 0.203 4 0 "[ . 1 . 2]"
1 84 THR 0.238 0.064 17 0 "[ . 1 . 2]"
1 85 LYS 0.482 0.079 19 0 "[ . 1 . 2]"
1 86 ALA 0.207 0.031 9 0 "[ . 1 . 2]"
1 87 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 89 THR 0.162 0.135 15 0 "[ . 1 . 2]"
1 90 PHE 2.781 0.237 12 0 "[ . 1 . 2]"
1 91 HIS 3.191 0.203 4 0 "[ . 1 . 2]"
1 92 HIS 0.782 0.064 17 0 "[ . 1 . 2]"
1 93 TRP 0.781 0.125 9 0 "[ . 1 . 2]"
1 94 LYS 0.235 0.063 9 0 "[ . 1 . 2]"
1 95 VAL 0.393 0.095 15 0 "[ . 1 . 2]"
1 96 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 97 ASN 0.235 0.063 9 0 "[ . 1 . 2]"
1 98 ARG 1.014 0.112 19 0 "[ . 1 . 2]"
1 99 LYS 1.335 0.100 9 0 "[ . 1 . 2]"
1 100 PHE 2.891 0.130 8 0 "[ . 1 . 2]"
1 101 GLY 0.501 0.079 5 0 "[ . 1 . 2]"
1 102 LEU 0.062 0.038 6 0 "[ . 1 . 2]"
1 103 THR 0.164 0.043 4 0 "[ . 1 . 2]"
1 104 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 105 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 106 SER 0.201 0.082 20 0 "[ . 1 . 2]"
1 107 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 109 ASP 0.418 0.082 20 0 "[ . 1 . 2]"
1 110 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 111 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 112 ALA 0.073 0.037 12 0 "[ . 1 . 2]"
1 113 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 114 ASP 1.988 0.256 8 0 "[ . 1 . 2]"
1 115 ARG 1.663 0.256 8 0 "[ . 1 . 2]"
1 116 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 117 VAL 0.520 0.079 19 0 "[ . 1 . 2]"
1 118 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 120 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 121 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 122 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 123 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 124 LEU 0.581 0.085 4 0 "[ . 1 . 2]"
1 125 ILE 0.081 0.081 2 0 "[ . 1 . 2]"
1 126 GLU 0.081 0.081 2 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 32 TRP HB2 1 90 PHE QD 2.900 . 5.000 5.115 5.038 5.237 0.237 12 0 "[ . 1 . 2]" 1
2 1 23 MET ME 1 90 PHE QE 2.400 . 6.000 4.179 2.690 5.536 . 0 0 "[ . 1 . 2]" 1
3 1 73 LEU QD 1 100 PHE QD 2.400 . 6.000 2.787 2.018 4.288 . 0 0 "[ . 1 . 2]" 1
4 1 83 TYR HA 1 93 TRP HA 2.500 . 3.700 2.739 2.034 3.744 0.044 5 0 "[ . 1 . 2]" 1
5 1 81 LEU QD 1 83 TYR QD 2.400 . 4.100 2.445 1.616 3.769 0.084 11 0 "[ . 1 . 2]" 1
6 1 99 LYS HA 1 100 PHE QD 2.700 . 4.600 3.892 2.788 4.573 . 0 0 "[ . 1 . 2]" 1
7 1 81 LEU QD 1 93 TRP HA 3.300 . 5.600 4.533 3.538 5.435 . 0 0 "[ . 1 . 2]" 1
8 1 83 TYR QD 1 93 TRP HA 3.500 . 6.000 4.401 3.070 5.778 . 0 0 "[ . 1 . 2]" 1
9 1 98 ARG HB3 1 100 PHE QE 3.200 . 5.500 3.097 2.327 4.721 . 0 0 "[ . 1 . 2]" 1
10 1 73 LEU QD 1 100 PHE QE 3.200 . 6.000 3.421 2.383 5.206 . 0 0 "[ . 1 . 2]" 1
11 1 86 ALA MB 1 90 PHE HB3 3.200 . 6.000 3.260 2.628 3.597 . 0 0 "[ . 1 . 2]" 1
12 1 59 PHE HZ 1 123 ASP HB3 2.900 . 7.000 3.640 2.005 5.716 . 0 0 "[ . 1 . 2]" 1
13 1 86 ALA MB 1 90 PHE QE 2.700 . 7.000 3.089 2.586 4.540 . 0 0 "[ . 1 . 2]" 1
14 1 91 HIS HE1 1 114 ASP HA 2.700 . 4.600 3.077 1.957 4.537 . 0 0 "[ . 1 . 2]" 1
15 1 23 MET HG3 1 90 PHE QE 3.200 . 7.000 2.879 1.955 3.983 . 0 0 "[ . 1 . 2]" 1
16 1 23 MET HG2 1 90 PHE QE 3.200 . 5.500 4.339 3.470 5.298 . 0 0 "[ . 1 . 2]" 1
17 1 84 THR MG 1 92 HIS HE1 2.800 . 4.800 3.201 2.728 4.492 . 0 0 "[ . 1 . 2]" 1
18 1 59 PHE QE 1 124 LEU MD1 3.200 . 5.500 2.695 1.876 4.520 0.024 17 0 "[ . 1 . 2]" 1
19 1 93 TRP HD1 1 95 VAL MG2 2.800 . 4.800 3.290 1.848 4.543 . 0 0 "[ . 1 . 2]" 1
20 1 93 TRP HD1 1 95 VAL MG1 2.400 . 3.600 2.279 1.672 3.173 0.028 2 0 "[ . 1 . 2]" 1
21 1 32 TRP HH2 1 99 LYS HB3 2.600 . 3.800 2.749 1.664 3.855 0.055 10 0 "[ . 1 . 2]" 1
22 1 83 TYR HA 1 93 TRP HB3 2.600 . 4.800 2.393 1.987 2.914 . 0 0 "[ . 1 . 2]" 1
23 1 83 TYR HA 1 93 TRP HB2 2.600 . 4.800 3.292 2.631 4.000 . 0 0 "[ . 1 . 2]" 1
24 1 32 TRP HH2 1 92 HIS HB3 3.000 . 4.100 3.585 3.251 4.153 0.053 17 0 "[ . 1 . 2]" 1
25 1 85 LYS HA 1 91 HIS HD2 2.600 . 4.400 3.605 2.330 4.211 . 0 0 "[ . 1 . 2]" 1
26 1 83 TYR HB2 1 91 HIS HD2 2.600 . 4.400 4.499 4.210 4.603 0.203 4 0 "[ . 1 . 2]" 1
27 1 81 LEU MD2 1 83 TYR HA 2.700 . 4.600 3.934 2.995 4.692 0.092 7 0 "[ . 1 . 2]" 1
28 1 48 VAL MG2 1 76 TYR QD 2.900 . 5.800 3.210 2.443 3.808 . 0 0 "[ . 1 . 2]" 1
29 1 81 LEU MD2 1 93 TRP HB3 2.800 . 4.700 3.401 2.529 4.306 . 0 0 "[ . 1 . 2]" 1
30 1 10 ASP HB3 1 12 ASP H 2.100 . 5.000 4.379 2.778 5.067 0.067 20 0 "[ . 1 . 2]" 1
31 1 81 LEU MD2 1 93 TRP HB2 2.600 . 3.800 3.015 2.027 3.925 0.125 9 0 "[ . 1 . 2]" 1
32 1 11 ASP HA 1 14 TYR QD 2.400 . 3.400 2.470 1.750 3.676 0.276 9 0 "[ . 1 . 2]" 1
33 1 11 ASP HA 1 14 TYR QE 2.700 . 4.000 2.539 1.748 3.873 0.052 10 0 "[ . 1 . 2]" 1
34 1 13 SER HA 1 14 TYR H 2.800 . 4.800 3.217 2.244 3.563 . 0 0 "[ . 1 . 2]" 1
35 1 12 ASP QB 1 13 SER HA 3.300 . 5.700 4.292 3.928 4.573 . 0 0 "[ . 1 . 2]" 1
36 1 22 VAL HA 1 102 LEU HA 2.700 . 5.600 2.579 1.787 3.041 0.013 15 0 "[ . 1 . 2]" 1
37 1 12 ASP QB 1 13 SER HB3 3.800 . 6.600 5.343 3.557 6.132 . 0 0 "[ . 1 . 2]" 1
38 1 13 SER HB3 1 46 CYS HB2 2.800 . 4.800 3.582 2.044 4.828 0.028 7 0 "[ . 1 . 2]" 1
39 1 12 ASP QB 1 13 SER HB2 3.200 . 5.500 4.673 3.573 5.565 0.065 7 0 "[ . 1 . 2]" 1
40 1 13 SER HB2 1 46 CYS HB2 3.100 . 5.300 3.410 2.209 5.314 0.014 4 0 "[ . 1 . 2]" 1
41 1 14 TYR HA 1 46 CYS HA 2.100 . 4.700 2.322 1.735 2.874 . 0 0 "[ . 1 . 2]" 1
42 1 14 TYR HA 1 46 CYS HB2 2.600 . 5.400 3.158 2.470 3.715 . 0 0 "[ . 1 . 2]" 1
43 1 14 TYR HB2 1 17 ARG HB2 3.300 . 7.000 5.519 3.553 7.012 0.012 20 0 "[ . 1 . 2]" 1
44 1 14 TYR HB2 1 46 CYS HA 3.700 . 6.400 5.296 4.706 5.835 . 0 0 "[ . 1 . 2]" 1
45 1 15 ILE HA 1 16 VAL H 2.600 . 4.500 3.535 3.453 3.587 . 0 0 "[ . 1 . 2]" 1
46 1 15 ILE HB 1 16 VAL H 2.700 . 4.600 2.943 2.072 4.064 . 0 0 "[ . 1 . 2]" 1
47 1 89 THR HA 1 104 PHE QE 3.100 . 5.300 4.047 3.431 4.888 . 0 0 "[ . 1 . 2]" 1
48 1 17 ARG HA 1 18 VAL H 2.100 . 2.700 2.182 2.113 2.262 . 0 0 "[ . 1 . 2]" 1
49 1 14 TYR QE 1 17 ARG HA 4.200 . 7.000 5.380 3.556 6.674 . 0 0 "[ . 1 . 2]" 1
50 1 18 VAL HB 1 19 LYS H 2.400 . 4.100 2.867 1.827 4.119 0.019 2 0 "[ . 1 . 2]" 1
51 1 18 VAL HB 1 109 ASP HB3 3.100 . 6.500 4.178 2.473 6.552 0.052 20 0 "[ . 1 . 2]" 1
52 1 18 VAL HB 1 109 ASP HB2 2.900 . 5.500 3.802 2.489 4.920 . 0 0 "[ . 1 . 2]" 1
53 1 18 VAL MG1 1 109 ASP HA 2.600 . 4.500 3.591 2.723 4.559 0.059 13 0 "[ . 1 . 2]" 1
54 1 18 VAL MG1 1 109 ASP HB2 2.700 . 4.600 3.246 1.859 4.615 0.015 11 0 "[ . 1 . 2]" 1
55 1 18 VAL MG1 1 109 ASP HB3 2.700 . 4.600 3.534 2.543 4.449 . 0 0 "[ . 1 . 2]" 1
56 1 19 LYS HA 1 20 ALA H 2.200 . 7.000 2.158 2.112 2.309 . 0 0 "[ . 1 . 2]" 1
57 1 99 LYS HA 1 100 PHE H 2.300 . 4.000 2.163 2.109 2.209 . 0 0 "[ . 1 . 2]" 1
58 1 20 ALA MB 1 104 PHE QE 3.200 . 5.500 4.118 3.016 4.953 . 0 0 "[ . 1 . 2]" 1
59 1 19 LYS HA 1 20 ALA MB 3.200 . 6.500 4.011 3.962 4.088 . 0 0 "[ . 1 . 2]" 1
60 1 20 ALA MB 1 104 PHE HB3 4.000 . 7.000 4.471 3.625 5.301 . 0 0 "[ . 1 . 2]" 1
61 1 84 THR MG 1 92 HIS HD2 2.700 . 4.200 4.036 3.401 4.264 0.064 17 0 "[ . 1 . 2]" 1
62 1 20 ALA MB 1 102 LEU QD 2.600 . 7.000 2.115 1.762 2.753 0.038 6 0 "[ . 1 . 2]" 1
63 1 20 ALA MB 1 102 LEU HB2 2.500 . 7.000 4.304 2.159 5.612 . 0 0 "[ . 1 . 2]" 1
64 1 21 VAL HB 1 103 THR HB 2.400 . 7.000 2.164 1.761 4.783 0.039 2 0 "[ . 1 . 2]" 1
65 1 23 MET HA 1 35 GLN H 2.700 . 7.000 3.682 3.074 5.132 . 0 0 "[ . 1 . 2]" 1
66 1 23 MET HA 1 24 THR H 2.300 . 2.900 2.276 2.103 2.468 . 0 0 "[ . 1 . 2]" 1
67 1 23 MET HA 1 24 THR MG 3.000 . 5.100 3.808 3.530 5.268 0.168 20 0 "[ . 1 . 2]" 1
68 1 23 MET HB3 1 32 TRP HE3 2.900 . 5.000 2.672 1.966 3.218 . 0 0 "[ . 1 . 2]" 1
69 1 24 THR HB 1 35 GLN HA 3.500 . 7.000 5.355 2.826 6.929 . 0 0 "[ . 1 . 2]" 1
70 1 24 THR HB 1 35 GLN HG2 3.100 . 5.300 4.154 2.090 5.443 0.143 20 0 "[ . 1 . 2]" 1
71 1 24 THR HB 1 35 GLN QB 2.600 . 4.500 3.466 2.273 4.520 0.020 5 0 "[ . 1 . 2]" 1
72 1 25 ARG HA 1 32 TRP QB 3.300 . 5.700 4.612 3.349 5.182 . 0 0 "[ . 1 . 2]" 1
73 1 25 ARG HA 1 32 TRP HZ3 3.600 . 6.200 5.256 4.523 5.764 . 0 0 "[ . 1 . 2]" 1
74 1 25 ARG HA 1 26 ASP H 2.300 . 2.900 2.347 2.131 2.981 0.081 17 0 "[ . 1 . 2]" 1
75 1 25 ARG HD3 1 32 TRP HZ2 3.100 . 7.000 4.351 2.997 6.847 . 0 0 "[ . 1 . 2]" 1
76 1 25 ARG HA 1 26 ASP HB2 3.600 . 6.200 4.672 4.164 5.679 . 0 0 "[ . 1 . 2]" 1
77 1 91 HIS HE1 1 114 ASP HB3 2.600 . 4.500 4.443 4.032 4.593 0.093 15 0 "[ . 1 . 2]" 1
78 1 27 ASP QB 1 28 SER HA 3.400 . 7.000 4.578 4.038 5.613 . 0 0 "[ . 1 . 2]" 1
79 1 28 SER QB 1 29 SER H 2.700 . 7.000 3.135 1.817 4.055 . 0 0 "[ . 1 . 2]" 1
80 1 31 GLY HA3 1 32 TRP H 2.400 . 4.100 2.791 2.115 3.542 . 0 0 "[ . 1 . 2]" 1
81 1 31 GLY HA2 1 32 TRP H 2.400 . 4.100 2.701 2.182 3.467 . 0 0 "[ . 1 . 2]" 1
82 1 32 TRP HA 1 33 PHE H 2.200 . 7.000 2.206 2.128 2.769 . 0 0 "[ . 1 . 2]" 1
83 1 25 ARG HA 1 32 TRP HA 2.100 . 3.700 2.847 1.715 3.693 . 0 0 "[ . 1 . 2]" 1
84 1 25 ARG HD2 1 32 TRP HA 3.100 . 5.300 4.621 3.094 5.500 0.200 13 0 "[ . 1 . 2]" 1
85 1 25 ARG HG2 1 32 TRP HA 4.100 . 7.000 4.950 2.817 6.376 . 0 0 "[ . 1 . 2]" 1
86 1 23 MET HB2 1 32 TRP QB 2.500 . 7.000 3.476 2.938 4.337 . 0 0 "[ . 1 . 2]" 1
87 1 24 THR HB 1 35 GLN HG3 3.900 . 6.800 4.269 2.943 5.939 . 0 0 "[ . 1 . 2]" 1
88 1 36 GLU HA 1 37 GLY H 2.400 . 4.100 3.279 2.162 3.581 . 0 0 "[ . 1 . 2]" 1
89 1 111 ARG H 1 111 ARG HB3 2.400 . 4.100 3.092 2.487 3.602 . 0 0 "[ . 1 . 2]" 1
90 1 43 VAL HA 1 44 GLY H 2.300 . 4.000 2.195 2.109 2.342 . 0 0 "[ . 1 . 2]" 1
91 1 43 VAL HA 1 63 GLY HA2 2.600 . 4.500 2.357 1.875 3.208 . 0 0 "[ . 1 . 2]" 1
92 1 43 VAL MG1 1 44 GLY H 2.500 . 4.300 3.106 2.049 4.230 . 0 0 "[ . 1 . 2]" 1
93 1 45 VAL HA 1 46 CYS H 2.100 . 2.700 2.157 2.113 2.235 . 0 0 "[ . 1 . 2]" 1
94 1 45 VAL MG2 1 61 ILE HA 2.600 . 4.500 3.280 2.542 4.397 . 0 0 "[ . 1 . 2]" 1
95 1 46 CYS HA 1 47 LYS H 2.100 . 3.700 2.209 2.134 2.409 . 0 0 "[ . 1 . 2]" 1
96 1 14 TYR QD 1 46 CYS HA 3.100 . 5.300 4.130 2.922 4.867 . 0 0 "[ . 1 . 2]" 1
97 1 14 TYR HA 1 46 CYS HB3 2.900 . 4.900 2.710 1.893 4.864 0.007 10 0 "[ . 1 . 2]" 1
98 1 13 SER HB3 1 46 CYS HB3 3.200 . 5.500 4.734 3.108 5.512 0.012 18 0 "[ . 1 . 2]" 1
99 1 13 SER HB2 1 46 CYS HB3 3.900 . 6.800 4.483 3.541 6.251 . 0 0 "[ . 1 . 2]" 1
100 1 14 TYR QE 1 46 CYS HB2 3.100 . 5.300 4.576 3.082 5.324 0.024 1 0 "[ . 1 . 2]" 1
101 1 47 LYS HB2 1 59 PHE QE 3.100 . 5.300 2.999 2.216 5.365 0.065 15 0 "[ . 1 . 2]" 1
102 1 47 LYS HB2 1 59 PHE QD 3.000 . 5.100 3.402 2.930 5.016 . 0 0 "[ . 1 . 2]" 1
103 1 48 VAL HA 1 49 MET H 2.100 . 3.700 2.242 2.113 2.729 . 0 0 "[ . 1 . 2]" 1
104 1 48 VAL MG2 1 59 PHE HA 2.700 . 4.300 3.173 2.366 4.331 0.031 15 0 "[ . 1 . 2]" 1
105 1 48 VAL QG 1 60 LEU HA 3.200 . 5.500 3.937 3.385 4.831 . 0 0 "[ . 1 . 2]" 1
106 1 48 VAL MG2 1 58 GLY HA3 2.300 . 7.000 3.407 2.497 4.781 . 0 0 "[ . 1 . 2]" 1
107 1 48 VAL MG2 1 58 GLY HA2 3.100 . 5.300 4.457 3.712 5.366 0.066 20 0 "[ . 1 . 2]" 1
108 1 49 MET HA 1 57 SER QB 3.000 . 4.100 3.029 2.028 4.665 0.565 10 1 "[ . + . 2]" 1
109 1 52 GLU HA 1 53 GLY H 2.300 . 4.000 2.694 2.137 3.577 . 0 0 "[ . 1 . 2]" 1
110 1 55 GLY HA3 1 56 ARG H 2.700 . 4.600 2.716 2.131 3.561 . 0 0 "[ . 1 . 2]" 1
111 1 47 LYS HA 1 48 VAL H 2.000 . 3.500 2.186 2.118 2.289 . 0 0 "[ . 1 . 2]" 1
112 1 47 LYS HA 1 59 PHE HA 2.400 . 4.100 2.454 2.120 2.803 . 0 0 "[ . 1 . 2]" 1
113 1 47 LYS HA 1 48 VAL QG 3.000 . 5.100 3.512 3.315 3.756 . 0 0 "[ . 1 . 2]" 1
114 1 57 SER HA 1 57 SER QB 2.200 . 3.800 2.295 2.190 2.381 . 0 0 "[ . 1 . 2]" 1
115 1 48 VAL QG 1 57 SER HB3 3.400 . 5.800 4.300 3.279 5.270 . 0 0 "[ . 1 . 2]" 1
116 1 58 GLY HA2 1 59 PHE H 2.400 . 4.100 2.595 2.140 3.028 . 0 0 "[ . 1 . 2]" 1
117 1 58 GLY HA3 1 59 PHE H 2.600 . 3.400 2.605 2.194 3.240 . 0 0 "[ . 1 . 2]" 1
118 1 47 LYS QG 1 58 GLY HA2 3.100 . 5.300 4.855 4.200 5.358 0.058 20 0 "[ . 1 . 2]" 1
119 1 47 LYS QG 1 58 GLY HA3 2.900 . 6.000 5.385 4.896 6.013 0.013 14 0 "[ . 1 . 2]" 1
120 1 59 PHE HA 1 60 LEU H 2.200 . 3.800 2.221 2.125 2.387 . 0 0 "[ . 1 . 2]" 1
121 1 59 PHE HA 1 60 LEU HB2 3.300 . 7.000 4.244 4.029 4.472 . 0 0 "[ . 1 . 2]" 1
122 1 59 PHE HA 1 60 LEU HB3 3.200 . 6.500 4.916 4.787 5.236 . 0 0 "[ . 1 . 2]" 1
123 1 48 VAL H 1 59 PHE HA 2.800 . 4.700 2.700 2.090 3.756 . 0 0 "[ . 1 . 2]" 1
124 1 59 PHE HB2 1 120 ALA MB 2.300 . 7.000 4.844 3.845 5.869 . 0 0 "[ . 1 . 2]" 1
125 1 59 PHE HB3 1 120 ALA MB 2.400 . 7.000 4.638 3.567 5.924 . 0 0 "[ . 1 . 2]" 1
126 1 47 LYS HA 1 59 PHE QD 3.300 . 5.600 2.971 2.352 3.799 . 0 0 "[ . 1 . 2]" 1
127 1 59 PHE QD 1 120 ALA MB 2.600 . 7.000 3.769 2.946 4.784 . 0 0 "[ . 1 . 2]" 1
128 1 41 SER HA 1 66 GLN HA 3.500 . 6.000 4.306 2.158 5.896 . 0 0 "[ . 1 . 2]" 1
129 1 61 ILE HB 1 75 CYS HB2 2.800 . 4.800 2.866 1.783 4.359 0.017 1 0 "[ . 1 . 2]" 1
130 1 61 ILE MG 1 62 HIS H 2.200 . 6.000 3.404 2.890 3.610 . 0 0 "[ . 1 . 2]" 1
131 1 61 ILE MG 1 93 TRP HH2 2.100 . 6.000 3.090 2.134 3.953 . 0 0 "[ . 1 . 2]" 1
132 1 62 HIS HA 1 63 GLY H 2.200 . 3.800 2.230 2.128 2.495 . 0 0 "[ . 1 . 2]" 1
133 1 62 HIS HA 1 74 GLU HG2 3.000 . 5.100 4.477 3.489 5.199 0.099 18 0 "[ . 1 . 2]" 1
134 1 83 TYR QD 1 93 TRP HB2 2.900 . 4.900 3.676 2.817 4.934 0.034 5 0 "[ . 1 . 2]" 1
135 1 63 GLY HA3 1 64 GLU H 2.600 . 4.400 3.275 2.931 3.486 . 0 0 "[ . 1 . 2]" 1
136 1 60 LEU HB2 1 62 HIS HB3 3.300 . 7.000 6.406 5.879 6.712 . 0 0 "[ . 1 . 2]" 1
137 1 60 LEU MD2 1 62 HIS HB3 4.600 . 7.000 3.514 3.182 4.467 . 0 0 "[ . 1 . 2]" 1
138 1 60 LEU HB3 1 62 HIS HB2 3.200 . 5.500 3.398 3.173 3.609 . 0 0 "[ . 1 . 2]" 1
139 1 60 LEU HB2 1 62 HIS HB2 2.900 . 5.000 5.002 4.729 5.118 0.118 9 0 "[ . 1 . 2]" 1
140 1 63 GLY HA3 1 73 LEU HB2 3.100 . 5.300 3.245 1.861 4.178 0.039 2 0 "[ . 1 . 2]" 1
141 1 63 GLY HA3 1 72 VAL MG2 2.600 . 5.600 3.299 2.308 4.085 . 0 0 "[ . 1 . 2]" 1
142 1 63 GLY HA2 1 64 GLU H 2.700 . 4.600 2.171 2.106 2.280 . 0 0 "[ . 1 . 2]" 1
143 1 63 GLY HA2 1 73 LEU HB2 2.800 . 5.800 4.947 3.606 5.793 . 0 0 "[ . 1 . 2]" 1
144 1 63 GLY HA2 1 72 VAL MG2 2.400 . 5.600 4.217 3.358 4.890 . 0 0 "[ . 1 . 2]" 1
145 1 64 GLU HA 1 65 ARG H 2.200 . 3.800 2.485 2.212 3.464 . 0 0 "[ . 1 . 2]" 1
146 1 64 GLU HA 1 72 VAL H 2.500 . 4.300 2.718 1.873 4.422 0.122 18 0 "[ . 1 . 2]" 1
147 1 64 GLU HA 1 71 VAL HA 2.200 . 4.500 2.665 2.096 4.627 0.127 18 0 "[ . 1 . 2]" 1
148 1 64 GLU HA 1 71 VAL MG1 2.900 . 6.000 4.099 3.555 5.484 . 0 0 "[ . 1 . 2]" 1
149 1 64 GLU QB 1 71 VAL MG2 2.300 . 6.000 3.983 2.068 6.140 0.140 12 0 "[ . 1 . 2]" 1
150 1 41 SER HA 1 66 GLN QG 3.100 . 5.300 4.232 2.194 5.332 0.032 5 0 "[ . 1 . 2]" 1
151 1 40 ILE MG 1 66 GLN HG2 2.500 . 5.300 3.765 2.095 5.484 0.184 13 0 "[ . 1 . 2]" 1
152 1 67 LYS QG 1 68 ASP HB2 3.100 . 5.300 4.021 3.104 5.425 0.125 14 0 "[ . 1 . 2]" 1
153 1 69 LYS HA 1 70 LEU H 2.800 . 4.800 2.525 2.113 3.582 . 0 0 "[ . 1 . 2]" 1
154 1 70 LEU HA 1 71 VAL H 2.000 . 3.500 2.247 2.123 2.552 . 0 0 "[ . 1 . 2]" 1
155 1 62 HIS HE1 1 71 VAL HB 3.600 . 6.200 4.904 4.288 5.929 . 0 0 "[ . 1 . 2]" 1
156 1 8 HIS HE1 1 71 VAL MG1 2.900 . 6.000 4.961 2.423 6.065 0.065 4 0 "[ . 1 . 2]" 1
157 1 62 HIS HE1 1 71 VAL MG1 2.300 . 4.300 3.151 2.301 3.996 . 0 0 "[ . 1 . 2]" 1
158 1 71 VAL MG1 1 72 VAL H 2.800 . 6.000 3.196 2.449 4.131 . 0 0 "[ . 1 . 2]" 1
159 1 92 HIS HA 1 101 GLY HA3 2.500 . 4.300 2.959 1.680 3.919 0.020 20 0 "[ . 1 . 2]" 1
160 1 98 ARG HA 1 99 LYS H 2.200 . 3.800 2.322 2.138 2.627 . 0 0 "[ . 1 . 2]" 1
161 1 63 GLY HA3 1 73 LEU HB3 3.500 . 6.100 2.743 1.824 4.137 0.076 3 0 "[ . 1 . 2]" 1
162 1 63 GLY HA2 1 73 LEU HB3 3.300 . 5.700 4.374 3.510 5.553 . 0 0 "[ . 1 . 2]" 1
163 1 60 LEU MD2 1 75 CYS HA 3.800 . 6.600 4.310 3.938 4.593 . 0 0 "[ . 1 . 2]" 1
164 1 14 TYR QD 1 44 GLY HA3 2.700 . 4.600 2.765 2.135 3.412 . 0 0 "[ . 1 . 2]" 1
165 1 60 LEU MD2 1 76 TYR QE 3.000 . 6.100 5.380 4.428 5.753 . 0 0 "[ . 1 . 2]" 1
166 1 60 LEU MD1 1 76 TYR QE 2.900 . 4.900 3.845 2.659 4.599 . 0 0 "[ . 1 . 2]" 1
167 1 48 VAL MG2 1 76 TYR QE 2.300 . 4.000 2.139 1.579 3.286 0.021 11 0 "[ . 1 . 2]" 1
168 1 60 LEU HB2 1 76 TYR QE 3.000 . 7.000 3.770 3.219 4.274 . 0 0 "[ . 1 . 2]" 1
169 1 60 LEU HB3 1 76 TYR QE 3.400 . 5.900 5.391 4.917 5.774 . 0 0 "[ . 1 . 2]" 1
170 1 77 VAL HA 1 78 ARG H 2.100 . 3.600 2.183 2.092 2.301 . 0 0 "[ . 1 . 2]" 1
171 1 83 TYR QE 1 91 HIS HE1 3.300 . 5.700 5.345 3.808 5.786 0.086 6 0 "[ . 1 . 2]" 1
172 1 79 LYS HA 1 124 LEU QD 2.200 . 3.800 2.178 1.578 3.677 0.022 7 0 "[ . 1 . 2]" 1
173 1 92 HIS HA 1 93 TRP HE3 2.700 . 4.200 2.858 2.439 3.219 . 0 0 "[ . 1 . 2]" 1
174 1 82 VAL HA 1 83 TYR H 2.000 . 4.500 2.541 2.137 3.561 . 0 0 "[ . 1 . 2]" 1
175 1 84 THR HA 1 85 LYS H 2.100 . 3.600 2.185 2.152 2.256 . 0 0 "[ . 1 . 2]" 1
176 1 84 THR HB 1 92 HIS HE1 2.800 . 4.800 2.891 2.403 3.790 . 0 0 "[ . 1 . 2]" 1
177 1 84 THR HB 1 92 HIS HD2 3.700 . 5.400 4.141 3.284 4.860 . 0 0 "[ . 1 . 2]" 1
178 1 84 THR HB 1 86 ALA MB 3.500 . 7.000 4.889 4.173 6.077 . 0 0 "[ . 1 . 2]" 1
179 1 85 LYS HA 1 91 HIS HA 2.600 . 4.400 2.157 1.780 2.890 0.020 7 0 "[ . 1 . 2]" 1
180 1 85 LYS HB2 1 91 HIS HD2 3.500 . 6.000 4.657 3.720 5.814 . 0 0 "[ . 1 . 2]" 1
181 1 85 LYS HB2 1 117 VAL MG1 6.000 . 7.000 6.366 4.774 7.079 0.079 19 0 "[ . 1 . 2]" 1
182 1 85 LYS HB3 1 117 VAL MG1 2.900 . 7.000 6.176 5.245 7.069 0.069 13 0 "[ . 1 . 2]" 1
183 1 86 ALA MB 1 87 ASN H 2.700 . 4.600 2.547 2.155 3.052 . 0 0 "[ . 1 . 2]" 1
184 1 86 ALA MB 1 90 PHE QD 2.400 . 7.000 2.035 1.775 3.362 0.025 10 0 "[ . 1 . 2]" 1
185 1 86 ALA MB 1 92 HIS HD2 2.400 . 4.100 2.604 1.884 4.131 0.031 9 0 "[ . 1 . 2]" 1
186 1 86 ALA MB 1 90 PHE HB2 2.900 . 5.700 4.664 4.143 4.972 . 0 0 "[ . 1 . 2]" 1
187 1 89 THR HB 1 103 THR MG 3.000 . 5.100 3.652 2.490 4.959 . 0 0 "[ . 1 . 2]" 1
188 1 89 THR HB 1 104 PHE HB2 2.700 . 4.600 3.436 2.579 4.253 . 0 0 "[ . 1 . 2]" 1
189 1 89 THR HB 1 104 PHE HB3 3.400 . 5.900 5.013 4.246 5.855 . 0 0 "[ . 1 . 2]" 1
190 1 90 PHE HA 1 91 HIS H 2.200 . 3.800 2.139 2.096 2.218 . 0 0 "[ . 1 . 2]" 1
191 1 90 PHE HA 1 103 THR HA 2.400 . 4.100 2.485 2.261 2.939 . 0 0 "[ . 1 . 2]" 1
192 1 91 HIS HA 1 92 HIS H 2.300 . 4.000 2.264 2.183 2.446 . 0 0 "[ . 1 . 2]" 1
193 1 86 ALA MB 1 91 HIS HA 3.000 . 5.200 4.471 3.794 5.230 0.030 9 0 "[ . 1 . 2]" 1
194 1 32 TRP HZ2 1 92 HIS HB3 2.900 . 4.400 4.243 3.560 4.458 0.058 10 0 "[ . 1 . 2]" 1
195 1 92 HIS QB 1 101 GLY HA3 3.300 . 5.200 2.853 1.982 3.584 . 0 0 "[ . 1 . 2]" 1
196 1 93 TRP HA 1 94 LYS H 2.200 . 3.800 2.328 2.153 2.733 . 0 0 "[ . 1 . 2]" 1
197 1 93 TRP HE3 1 101 GLY HA2 2.300 . 7.000 3.670 2.842 4.566 . 0 0 "[ . 1 . 2]" 1
198 1 93 TRP HB3 1 94 LYS H 2.700 . 4.600 3.889 3.497 4.261 . 0 0 "[ . 1 . 2]" 1
199 1 83 TYR QD 1 93 TRP HB3 2.900 . 4.900 2.753 1.819 3.899 0.081 17 0 "[ . 1 . 2]" 1
200 1 94 LYS HA 1 95 VAL H 2.100 . 3.600 2.186 2.132 2.313 . 0 0 "[ . 1 . 2]" 1
201 1 94 LYS HA 1 99 LYS HA 2.300 . 4.000 2.289 1.804 2.814 . 0 0 "[ . 1 . 2]" 1
202 1 94 LYS HB2 1 99 LYS HA 3.500 . 6.000 3.662 2.971 4.974 . 0 0 "[ . 1 . 2]" 1
203 1 94 LYS HB3 1 99 LYS HA 3.500 . 6.100 4.467 2.649 5.616 . 0 0 "[ . 1 . 2]" 1
204 1 94 LYS HG3 1 99 LYS HA 3.500 . 6.000 4.415 3.027 5.754 . 0 0 "[ . 1 . 2]" 1
205 1 94 LYS HG2 1 95 VAL HA 3.300 . 5.700 4.432 3.586 5.659 . 0 0 "[ . 1 . 2]" 1
206 1 94 LYS QG 1 97 ASN HA 3.200 . 5.500 4.732 2.908 5.563 0.063 9 0 "[ . 1 . 2]" 1
207 1 96 ASP HA 1 97 ASN H 2.600 . 7.000 3.231 2.256 3.582 . 0 0 "[ . 1 . 2]" 1
208 1 59 PHE QE 1 124 LEU HA 2.700 . 4.600 3.133 2.299 3.967 . 0 0 "[ . 1 . 2]" 1
209 1 59 PHE QD 1 124 LEU HA 2.800 . 6.000 4.976 3.683 6.031 0.031 17 0 "[ . 1 . 2]" 1
210 1 32 TRP HZ3 1 100 PHE HA 2.800 . 4.800 2.373 1.717 3.448 0.083 16 0 "[ . 1 . 2]" 1
211 1 101 GLY HA3 1 102 LEU H 2.700 . 4.600 2.662 2.176 3.416 . 0 0 "[ . 1 . 2]" 1
212 1 92 HIS HA 1 101 GLY HA2 2.800 . 4.500 2.188 1.840 2.908 . 0 0 "[ . 1 . 2]" 1
213 1 101 GLY HA2 1 102 LEU H 2.700 . 4.600 2.505 2.112 3.120 . 0 0 "[ . 1 . 2]" 1
214 1 90 PHE QD 1 103 THR HA 2.800 . 4.800 3.630 2.036 4.786 . 0 0 "[ . 1 . 2]" 1
215 1 90 PHE HB2 1 103 THR HA 3.600 . 6.200 4.025 3.530 4.563 . 0 0 "[ . 1 . 2]" 1
216 1 21 VAL MG2 1 103 THR HB 2.400 . 4.100 3.357 2.616 4.040 . 0 0 "[ . 1 . 2]" 1
217 1 20 ALA MB 1 104 PHE HB2 2.300 . 7.000 5.170 4.283 5.974 . 0 0 "[ . 1 . 2]" 1
218 1 105 GLN QB 1 106 SER H 2.500 . 4.300 2.883 2.034 3.771 . 0 0 "[ . 1 . 2]" 1
219 1 104 PHE QE 1 110 ALA HA 3.500 . 6.000 3.413 2.988 3.771 . 0 0 "[ . 1 . 2]" 1
220 1 104 PHE QD 1 110 ALA HA 2.800 . 4.800 2.920 2.738 3.102 . 0 0 "[ . 1 . 2]" 1
221 1 109 ASP HA 1 112 ALA MB 2.500 . 4.300 2.271 1.997 2.701 . 0 0 "[ . 1 . 2]" 1
222 1 81 LEU QD 1 83 TYR QE 2.700 . 5.600 2.793 1.792 4.830 0.008 1 0 "[ . 1 . 2]" 1
223 1 83 TYR QE 1 113 PHE QD 2.700 . 6.000 4.093 2.232 5.632 . 0 0 "[ . 1 . 2]" 1
224 1 83 TYR QE 1 93 TRP HE3 2.700 . 4.600 2.973 1.774 4.099 0.026 4 0 "[ . 1 . 2]" 1
225 1 114 ASP HB2 1 115 ARG H 2.500 . 3.300 2.923 2.156 3.556 0.256 8 0 "[ . 1 . 2]" 1
226 1 111 ARG HA 1 114 ASP HB2 2.600 . 4.500 2.867 2.082 3.928 . 0 0 "[ . 1 . 2]" 1
227 1 112 ALA HA 1 115 ARG QB 2.600 . 3.400 3.066 2.469 3.437 0.037 12 0 "[ . 1 . 2]" 1
228 1 117 VAL HA 1 120 ALA MB 2.400 . 4.100 2.222 2.010 2.535 . 0 0 "[ . 1 . 2]" 1
229 1 83 TYR HB2 1 117 VAL MG2 2.300 . 4.900 3.514 2.476 4.649 . 0 0 "[ . 1 . 2]" 1
230 1 83 TYR QE 1 117 VAL MG1 2.300 . 5.000 3.329 2.309 4.221 . 0 0 "[ . 1 . 2]" 1
231 1 117 VAL MG1 1 120 ALA MB 2.300 . 7.000 4.054 3.278 4.443 . 0 0 "[ . 1 . 2]" 1
232 1 118 ARG HA 1 121 ILE HB 2.600 . 4.500 3.055 2.724 3.562 . 0 0 "[ . 1 . 2]" 1
233 1 117 VAL MG2 1 121 ILE QG 3.400 . 5.900 3.089 2.020 4.774 . 0 0 "[ . 1 . 2]" 1
234 1 120 ALA MB 1 123 ASP HB2 3.600 . 6.200 4.842 3.800 5.915 . 0 0 "[ . 1 . 2]" 1
235 1 59 PHE QD 1 124 LEU HB3 3.200 . 6.000 5.188 4.281 6.009 0.009 10 0 "[ . 1 . 2]" 1
236 1 59 PHE QD 1 124 LEU HB2 3.900 . 6.000 3.894 2.622 4.748 . 0 0 "[ . 1 . 2]" 1
237 1 62 HIS HE1 1 71 VAL MG2 2.900 . 6.000 2.643 1.883 5.312 . 0 0 "[ . 1 . 2]" 1
238 1 9 PRO HD2 1 62 HIS HE1 4.700 . 7.000 5.381 2.397 6.977 . 0 0 "[ . 1 . 2]" 1
239 1 8 HIS HA 1 62 HIS HE1 3.900 . 6.000 4.555 2.821 5.574 . 0 0 "[ . 1 . 2]" 1
240 1 31 GLY HA3 1 32 TRP HD1 3.500 . 7.000 4.705 3.368 5.548 . 0 0 "[ . 1 . 2]" 1
241 1 32 TRP HD1 1 90 PHE QE 3.600 . 6.200 4.348 3.332 4.817 . 0 0 "[ . 1 . 2]" 1
242 1 93 TRP HH2 1 102 LEU QD 2.600 . 4.400 2.934 2.058 3.692 . 0 0 "[ . 1 . 2]" 1
243 1 93 TRP HZ3 1 102 LEU HB3 3.000 . 7.000 3.368 2.479 5.528 . 0 0 "[ . 1 . 2]" 1
244 1 93 TRP HZ3 1 102 LEU HG 2.900 . 5.000 3.852 1.820 5.011 0.011 6 0 "[ . 1 . 2]" 1
245 1 93 TRP HZ3 1 102 LEU MD1 2.700 . 4.600 3.294 1.814 4.514 . 0 0 "[ . 1 . 2]" 1
246 1 83 TYR QD 1 117 VAL MG1 2.700 . 5.600 2.642 1.742 3.326 0.058 8 0 "[ . 1 . 2]" 1
247 1 23 MET HB2 1 32 TRP HE3 2.900 . 5.000 3.055 2.092 3.589 . 0 0 "[ . 1 . 2]" 1
248 1 24 THR HA 1 32 TRP HE3 3.300 . 5.600 3.630 2.783 5.315 . 0 0 "[ . 1 . 2]" 1
249 1 60 LEU HB3 1 62 HIS HD2 3.800 . 7.000 5.573 4.142 7.061 0.061 17 0 "[ . 1 . 2]" 1
250 1 62 HIS HD2 1 71 VAL MG2 3.900 . 6.800 4.431 3.651 6.516 . 0 0 "[ . 1 . 2]" 1
251 1 49 MET QB 1 50 HIS HD2 3.200 . 4.600 4.146 2.701 4.677 0.077 15 0 "[ . 1 . 2]" 1
252 1 24 THR HA 1 32 TRP HZ3 3.000 . 5.100 3.531 2.569 5.180 0.080 13 0 "[ . 1 . 2]" 1
253 1 90 PHE QE 1 92 HIS HD2 3.100 . 5.300 2.532 1.875 4.031 0.025 4 0 "[ . 1 . 2]" 1
254 1 14 TYR QE 1 17 ARG HG2 3.500 . 6.000 5.105 2.887 6.059 0.059 5 0 "[ . 1 . 2]" 1
255 1 14 TYR QE 1 62 HIS HB2 2.900 . 5.900 3.778 2.549 4.784 . 0 0 "[ . 1 . 2]" 1
256 1 14 TYR QE 1 46 CYS HB3 3.500 . 6.000 3.888 3.320 4.918 . 0 0 "[ . 1 . 2]" 1
257 1 14 TYR QE 1 44 GLY HA2 2.700 . 4.600 3.866 2.728 4.609 0.009 14 0 "[ . 1 . 2]" 1
258 1 14 TYR QE 1 44 GLY HA3 2.800 . 4.800 2.479 1.764 3.258 0.036 15 0 "[ . 1 . 2]" 1
259 1 61 ILE MG 1 93 TRP HZ2 2.400 . 4.100 2.661 2.247 3.049 . 0 0 "[ . 1 . 2]" 1
260 1 61 ILE HB 1 93 TRP HZ2 3.300 . 5.700 4.026 3.526 4.679 . 0 0 "[ . 1 . 2]" 1
261 1 25 ARG HB3 1 32 TRP HZ2 3.700 . 6.400 4.964 4.404 5.622 . 0 0 "[ . 1 . 2]" 1
262 1 32 TRP HZ2 1 92 HIS HE1 3.600 . 6.200 4.822 3.472 6.237 0.037 17 0 "[ . 1 . 2]" 1
263 1 14 TYR HB3 1 17 ARG HB2 3.500 . 6.000 4.459 2.712 5.705 . 0 0 "[ . 1 . 2]" 1
264 1 14 TYR QD 1 17 ARG HB3 3.200 . 7.000 4.297 1.753 5.993 0.047 6 0 "[ . 1 . 2]" 1
265 1 14 TYR QD 1 17 ARG HG2 3.400 . 5.800 3.997 2.115 5.332 . 0 0 "[ . 1 . 2]" 1
266 1 7 THR H 1 7 THR HB 3.000 . 5.100 3.405 2.322 4.078 . 0 0 "[ . 1 . 2]" 1
267 1 7 THR HB 1 8 HIS H 2.800 . 4.800 3.276 1.763 4.556 0.037 12 0 "[ . 1 . 2]" 1
268 1 9 PRO HA 1 10 ASP H 2.000 . 7.000 3.244 2.149 3.589 . 0 0 "[ . 1 . 2]" 1
269 1 14 TYR QE 1 17 ARG HD3 3.800 . 6.700 4.949 2.924 6.684 . 0 0 "[ . 1 . 2]" 1
270 1 14 TYR QE 1 17 ARG HD2 3.500 . 6.000 4.908 3.124 6.018 0.018 16 0 "[ . 1 . 2]" 1
271 1 21 VAL H 1 22 VAL QG 2.400 . 7.000 4.552 4.159 4.871 . 0 0 "[ . 1 . 2]" 1
272 1 24 THR MG 1 34 PRO HA 2.700 . 7.000 4.022 3.041 6.310 . 0 0 "[ . 1 . 2]" 1
273 1 47 LYS HG2 1 59 PHE HZ 2.900 . 4.900 4.840 3.849 5.031 0.131 19 0 "[ . 1 . 2]" 1
274 1 47 LYS HG2 1 59 PHE QE 2.700 . 4.600 4.128 2.629 4.607 0.007 4 0 "[ . 1 . 2]" 1
275 1 47 LYS QG 1 59 PHE QD 2.600 . 4.500 3.379 2.361 3.823 . 0 0 "[ . 1 . 2]" 1
276 1 47 LYS HG2 1 89 THR MG 2.300 . 7.000 6.138 5.404 7.135 0.135 15 0 "[ . 1 . 2]" 1
277 1 40 ILE MG 1 66 GLN HB2 2.700 . 5.600 3.791 2.141 5.606 0.006 9 0 "[ . 1 . 2]" 1
278 1 90 PHE HB3 1 103 THR HA 2.700 . 5.600 5.219 4.850 5.643 0.043 4 0 "[ . 1 . 2]" 1
279 1 25 ARG HB2 1 32 TRP HA 2.700 . 4.600 3.387 2.460 4.540 . 0 0 "[ . 1 . 2]" 1
280 1 25 ARG HB2 1 32 TRP HH2 2.700 . 4.600 4.078 3.215 4.664 0.064 13 0 "[ . 1 . 2]" 1
281 1 25 ARG HB2 1 32 TRP HE3 2.700 . 4.600 3.230 2.539 3.857 . 0 0 "[ . 1 . 2]" 1
282 1 25 ARG HB2 1 32 TRP HZ2 2.700 . 4.600 4.365 3.740 4.772 0.172 2 0 "[ . 1 . 2]" 1
283 1 9 PRO QB 1 9 PRO HD2 2.700 . 4.600 3.219 2.843 3.545 . 0 0 "[ . 1 . 2]" 1
284 1 8 HIS HA 1 9 PRO HD2 2.700 . 4.600 3.293 2.082 4.284 . 0 0 "[ . 1 . 2]" 1
285 1 8 HIS HA 1 9 PRO HD3 2.700 . 4.600 3.107 1.974 4.320 . 0 0 "[ . 1 . 2]" 1
286 1 9 PRO HD3 1 62 HIS HE1 2.700 . 5.700 5.336 3.116 5.798 0.098 9 0 "[ . 1 . 2]" 1
287 1 23 MET HG3 1 90 PHE QD 2.700 . 4.600 3.697 2.918 4.639 0.039 6 0 "[ . 1 . 2]" 1
288 1 32 TRP HB2 1 90 PHE QE 2.700 . 4.600 3.380 2.985 3.718 . 0 0 "[ . 1 . 2]" 1
289 1 23 MET HB2 1 32 TRP HZ3 2.700 . 4.600 4.344 3.016 4.644 0.044 14 0 "[ . 1 . 2]" 1
290 1 24 THR H 1 34 PRO HA 2.300 . 7.000 3.645 2.679 4.980 . 0 0 "[ . 1 . 2]" 1
291 1 23 MET ME 1 90 PHE QD 2.700 . 4.600 4.403 3.521 4.664 0.064 20 0 "[ . 1 . 2]" 1
292 1 23 MET ME 1 33 PHE HA 2.700 . 5.700 3.974 2.241 4.941 . 0 0 "[ . 1 . 2]" 1
293 1 89 THR HA 1 104 PHE HB3 2.700 . 4.600 4.034 3.565 4.468 . 0 0 "[ . 1 . 2]" 1
294 1 89 THR HA 1 104 PHE HB2 2.700 . 4.600 2.416 1.882 2.910 . 0 0 "[ . 1 . 2]" 1
295 1 106 SER HB2 1 109 ASP HB2 2.700 . 6.000 5.465 5.243 5.811 . 0 0 "[ . 1 . 2]" 1
296 1 106 SER HB2 1 109 ASP HB3 2.700 . 4.600 4.524 4.334 4.682 0.082 20 0 "[ . 1 . 2]" 1
297 1 32 TRP HZ2 1 92 HIS HD2 2.700 . 5.700 4.867 3.655 5.712 0.012 17 0 "[ . 1 . 2]" 1
298 1 48 VAL HB 1 76 TYR QE 2.700 . 4.600 3.364 1.960 4.610 0.010 19 0 "[ . 1 . 2]" 1
299 1 14 TYR HB3 1 46 CYS HA 2.700 . 7.000 4.702 3.955 5.405 . 0 0 "[ . 1 . 2]" 1
300 1 14 TYR QD 1 17 ARG HD3 2.700 . 4.600 3.931 1.958 4.669 0.069 12 0 "[ . 1 . 2]" 1
301 1 62 HIS HE1 1 71 VAL HA 2.700 . 4.600 4.420 2.941 4.645 0.045 18 0 "[ . 1 . 2]" 1
302 1 59 PHE HZ 1 124 LEU HA 2.700 . 4.600 4.455 3.514 4.685 0.085 4 0 "[ . 1 . 2]" 1
303 1 32 TRP HZ2 1 99 LYS HB3 2.700 . 4.600 3.909 2.897 4.671 0.071 17 0 "[ . 1 . 2]" 1
304 1 32 TRP HZ2 1 99 LYS HG2 2.700 . 4.600 3.908 3.004 4.700 0.100 9 0 "[ . 1 . 2]" 1
305 1 62 HIS HD2 1 71 VAL MG1 2.700 . 4.600 3.454 2.348 4.475 . 0 0 "[ . 1 . 2]" 1
306 1 60 LEU MD1 1 62 HIS HE1 2.700 . 6.000 5.805 5.182 6.079 0.079 4 0 "[ . 1 . 2]" 1
307 1 24 THR HA 1 33 PHE QE 2.700 . 5.500 5.506 5.372 5.686 0.186 2 0 "[ . 1 . 2]" 1
308 1 60 LEU MD2 1 76 TYR HA 2.700 . 5.000 3.039 2.507 3.561 . 0 0 "[ . 1 . 2]" 1
309 1 24 THR HB 1 33 PHE QE 2.700 . 7.000 4.987 3.060 6.085 . 0 0 "[ . 1 . 2]" 1
310 1 24 THR HB 1 33 PHE QD 2.700 . 5.500 5.440 3.664 5.727 0.227 2 0 "[ . 1 . 2]" 1
311 1 24 THR MG 1 33 PHE QD 2.700 . 5.000 2.895 1.746 3.224 0.054 17 0 "[ . 1 . 2]" 1
312 1 26 ASP HA 1 33 PHE QD 2.700 . 5.500 5.126 3.697 5.644 0.144 18 0 "[ . 1 . 2]" 1
313 1 26 ASP HB3 1 33 PHE QD 2.700 . 5.000 4.467 3.290 5.080 0.080 8 0 "[ . 1 . 2]" 1
314 1 26 ASP HB2 1 33 PHE QD 2.700 . 5.000 4.128 2.596 4.940 . 0 0 "[ . 1 . 2]" 1
315 1 32 TRP HD1 1 90 PHE QD 3.600 . 6.200 5.851 4.947 6.245 0.045 13 0 "[ . 1 . 2]" 1
316 1 34 PRO HA 1 38 GLY HA2 2.700 . 5.000 4.315 2.935 4.990 . 0 0 "[ . 1 . 2]" 1
317 1 34 PRO QG 1 38 GLY HA2 2.700 . 4.600 3.801 2.291 4.680 0.080 16 0 "[ . 1 . 2]" 1
318 1 34 PRO QG 1 38 GLY HA3 2.700 . 4.600 3.820 2.802 4.647 0.047 6 0 "[ . 1 . 2]" 1
319 1 34 PRO HB3 1 38 GLY HA2 2.700 . 4.600 3.004 1.901 4.195 . 0 0 "[ . 1 . 2]" 1
320 1 34 PRO HB3 1 38 GLY HA3 2.700 . 4.600 3.571 2.027 4.691 0.091 19 0 "[ . 1 . 2]" 1
321 1 34 PRO HB2 1 38 GLY HA2 2.700 . 4.600 2.749 1.760 4.237 0.040 2 0 "[ . 1 . 2]" 1
322 1 34 PRO HB2 1 38 GLY HA3 2.700 . 4.600 3.013 1.790 4.407 0.010 16 0 "[ . 1 . 2]" 1
323 1 75 CYS HB3 1 100 PHE QD 2.700 . 4.600 4.225 3.620 4.730 0.130 8 0 "[ . 1 . 2]" 1
324 1 75 CYS HB2 1 100 PHE QD 2.700 . 4.600 3.992 2.552 4.615 0.015 4 0 "[ . 1 . 2]" 1
325 1 75 CYS HB3 1 100 PHE QE 2.700 . 4.600 3.612 2.468 4.655 0.055 14 0 "[ . 1 . 2]" 1
326 1 75 CYS HB2 1 100 PHE QE 2.700 . 4.600 3.518 1.753 4.697 0.097 11 0 "[ . 1 . 2]" 1
327 1 75 CYS HA 1 100 PHE QE 2.700 . 4.600 4.268 3.563 4.644 0.044 4 0 "[ . 1 . 2]" 1
328 1 93 TRP HD1 1 100 PHE QE 2.700 . 5.000 4.546 3.086 4.982 . 0 0 "[ . 1 . 2]" 1
329 1 73 LEU HG 1 93 TRP HZ2 2.700 . 5.600 4.231 3.014 5.614 0.014 8 0 "[ . 1 . 2]" 1
330 1 36 GLU HB2 1 70 LEU MD2 2.700 . 5.600 4.901 3.899 5.645 0.045 1 0 "[ . 1 . 2]" 1
331 1 36 GLU HB3 1 70 LEU MD2 2.700 . 5.600 4.567 3.421 5.612 0.012 11 0 "[ . 1 . 2]" 1
332 1 22 VAL QG 1 63 GLY HA3 2.700 . 5.600 3.064 1.878 4.338 . 0 0 "[ . 1 . 2]" 1
333 1 22 VAL QG 1 63 GLY HA2 2.700 . 5.600 3.949 2.992 5.574 . 0 0 "[ . 1 . 2]" 1
334 1 73 LEU HG 1 93 TRP HH2 2.700 . 5.600 4.622 3.137 5.607 0.007 18 0 "[ . 1 . 2]" 1
335 1 73 LEU QD 1 93 TRP HH2 2.700 . 5.600 3.592 2.274 5.243 . 0 0 "[ . 1 . 2]" 1
336 1 73 LEU QD 1 93 TRP HZ2 2.700 . 5.600 2.695 1.788 4.302 0.012 3 0 "[ . 1 . 2]" 1
337 1 35 GLN HE21 1 73 LEU QD 2.700 . 5.600 3.577 2.537 4.969 . 0 0 "[ . 1 . 2]" 1
338 1 35 GLN HE22 1 73 LEU QD 2.700 . 5.600 3.156 1.782 5.114 0.018 6 0 "[ . 1 . 2]" 1
339 1 35 GLN HE21 1 73 LEU HG 2.700 . 5.600 4.767 3.437 5.657 0.057 18 0 "[ . 1 . 2]" 1
340 1 35 GLN HE22 1 73 LEU HG 2.700 . 5.600 4.636 2.663 5.643 0.043 19 0 "[ . 1 . 2]" 1
341 1 6 GLU HG2 1 44 GLY H 2.700 . 7.000 5.930 4.175 7.037 0.037 9 0 "[ . 1 . 2]" 1
342 1 14 TYR QE 1 44 GLY H 2.700 . 5.000 3.860 2.475 4.547 . 0 0 "[ . 1 . 2]" 1
343 1 87 ASN QB 1 89 THR H 3.500 . 6.000 2.699 2.377 3.761 . 0 0 "[ . 1 . 2]" 1
344 1 94 LYS QG 1 97 ASN H 3.200 . 5.500 4.764 3.227 5.524 0.024 6 0 "[ . 1 . 2]" 1
345 1 22 VAL QG 1 37 GLY H 3.800 . 7.000 4.761 2.466 6.998 . 0 0 "[ . 1 . 2]" 1
346 1 21 VAL MG1 1 39 GLY H 2.700 . 5.600 3.619 2.157 4.827 . 0 0 "[ . 1 . 2]" 1
347 1 90 PHE H 1 103 THR MG 3.100 . 5.300 4.884 4.135 5.204 . 0 0 "[ . 1 . 2]" 1
348 1 104 PHE HB2 1 110 ALA H 3.100 . 7.000 4.488 3.942 4.951 . 0 0 "[ . 1 . 2]" 1
349 1 77 VAL MG1 1 78 ARG H 3.100 . 5.300 3.557 2.478 4.007 . 0 0 "[ . 1 . 2]" 1
350 1 64 GLU H 1 72 VAL MG2 3.200 . 5.400 3.951 3.077 4.618 . 0 0 "[ . 1 . 2]" 1
351 1 64 GLU HG3 1 73 LEU H 3.500 . 6.000 5.544 4.504 6.282 0.282 5 0 "[ . 1 . 2]" 1
352 1 99 LYS QG 1 101 GLY H 2.600 . 7.000 6.278 5.239 7.079 0.079 5 0 "[ . 1 . 2]" 1
353 1 32 TRP HE3 1 101 GLY H 2.900 . 5.000 3.452 2.836 3.843 . 0 0 "[ . 1 . 2]" 1
354 1 23 MET H 1 101 GLY H 3.100 . 5.800 3.471 3.174 3.703 . 0 0 "[ . 1 . 2]" 1
355 1 29 SER QB 1 31 GLY H 2.800 . 4.800 4.004 3.027 4.897 0.097 10 0 "[ . 1 . 2]" 1
356 1 21 VAL MG1 1 38 GLY H 3.100 . 5.300 4.552 3.189 5.350 0.050 19 0 "[ . 1 . 2]" 1
357 1 35 GLN QB 1 38 GLY H 3.200 . 7.000 5.787 3.774 7.027 0.027 18 0 "[ . 1 . 2]" 1
358 1 54 ASN QB 1 55 GLY H 2.900 . 5.000 3.150 1.931 3.848 . 0 0 "[ . 1 . 2]" 1
359 1 113 PHE HB2 1 116 GLY H 3.300 . 5.700 4.845 4.713 4.962 . 0 0 "[ . 1 . 2]" 1
360 1 115 ARG QB 1 116 GLY H 3.000 . 5.100 2.612 2.344 2.868 . 0 0 "[ . 1 . 2]" 1
361 1 115 ARG QG 1 116 GLY H 2.800 . 4.800 3.909 3.415 4.596 . 0 0 "[ . 1 . 2]" 1
362 1 80 ASP H 1 81 LEU QB 3.100 . 5.300 4.301 3.354 5.170 . 0 0 "[ . 1 . 2]" 1
363 1 59 PHE QD 1 80 ASP H 2.900 . 7.000 6.072 4.595 7.105 0.105 18 0 "[ . 1 . 2]" 1
364 1 3 MET QB 1 4 THR H 2.800 . 4.800 3.093 1.865 4.039 . 0 0 "[ . 1 . 2]" 1
365 1 3 MET HA 1 4 THR H 2.600 . 4.400 2.712 2.122 3.569 . 0 0 "[ . 1 . 2]" 1
366 1 27 ASP QB 1 28 SER H 2.500 . 7.000 2.495 1.813 4.032 . 0 0 "[ . 1 . 2]" 1
367 1 28 SER H 1 98 ARG QG 1.900 . 7.000 5.763 4.038 7.101 0.101 4 0 "[ . 1 . 2]" 1
368 1 13 SER H 1 14 TYR QD 2.300 . 3.900 3.519 2.007 3.967 0.067 11 0 "[ . 1 . 2]" 1
369 1 12 ASP QB 1 13 SER H 2.400 . 4.100 2.948 2.033 3.720 . 0 0 "[ . 1 . 2]" 1
370 1 93 TRP H 1 100 PHE HB2 2.900 . 7.000 4.266 2.833 5.471 . 0 0 "[ . 1 . 2]" 1
371 1 24 THR H 1 32 TRP QB 4.000 . 7.000 4.344 3.657 5.913 . 0 0 "[ . 1 . 2]" 1
372 1 11 ASP HB2 1 18 VAL H 3.900 . 6.800 6.447 5.815 6.844 0.044 14 0 "[ . 1 . 2]" 1
373 1 48 VAL MG2 1 59 PHE H 3.400 . 5.800 3.091 2.230 4.275 . 0 0 "[ . 1 . 2]" 1
374 1 59 PHE H 1 60 LEU HA 2.700 . 4.500 4.460 4.209 4.558 0.058 20 0 "[ . 1 . 2]" 1
375 1 6 GLU HA 1 7 THR H 2.600 . 4.500 2.902 2.167 3.586 . 0 0 "[ . 1 . 2]" 1
376 1 84 THR MG 1 92 HIS H 3.400 . 5.900 4.546 4.212 4.790 . 0 0 "[ . 1 . 2]" 1
377 1 84 THR H 1 92 HIS H 2.800 . 4.800 3.122 2.749 3.476 . 0 0 "[ . 1 . 2]" 1
378 1 6 GLU HB2 1 7 THR H 2.000 . 3.500 3.033 1.818 3.702 0.202 9 0 "[ . 1 . 2]" 1
379 1 6 GLU QG 1 7 THR H 3.000 . 5.100 3.845 3.034 4.492 . 0 0 "[ . 1 . 2]" 1
380 1 104 PHE HZ 1 111 ARG H 2.300 . 7.000 5.539 4.958 5.979 . 0 0 "[ . 1 . 2]" 1
381 1 16 VAL H 1 17 ARG HA 3.100 . 5.300 4.428 4.244 4.628 . 0 0 "[ . 1 . 2]" 1
382 1 12 ASP H 1 14 TYR QD 3.000 . 5.100 4.053 2.525 4.997 . 0 0 "[ . 1 . 2]" 1
383 1 56 ARG QD 1 57 SER H 3.900 . 6.800 4.370 3.069 5.827 . 0 0 "[ . 1 . 2]" 1
384 1 118 ARG H 1 120 ALA MB 3.100 . 5.300 4.296 3.983 4.671 . 0 0 "[ . 1 . 2]" 1
385 1 79 LYS H 1 124 LEU QD 2.300 . 4.000 3.469 1.461 4.030 0.030 4 0 "[ . 1 . 2]" 1
386 1 76 TYR QE 1 79 LYS H 3.100 . 7.000 5.845 4.920 6.670 . 0 0 "[ . 1 . 2]" 1
387 1 24 THR MG 1 33 PHE H 4.700 . 7.000 3.545 2.973 4.248 . 0 0 "[ . 1 . 2]" 1
388 1 23 MET ME 1 33 PHE H 4.100 . 7.000 5.221 2.905 6.284 . 0 0 "[ . 1 . 2]" 1
389 1 32 TRP QB 1 33 PHE H 3.100 . 4.300 3.393 2.764 3.885 . 0 0 "[ . 1 . 2]" 1
390 1 110 ALA HA 1 114 ASP H 2.500 . 7.000 4.016 3.717 4.335 . 0 0 "[ . 1 . 2]" 1
391 1 122 GLU QG 1 123 ASP H 2.400 . 7.000 3.797 3.169 4.570 . 0 0 "[ . 1 . 2]" 1
392 1 99 LYS H 1 100 PHE QD 2.900 . 4.900 4.298 3.297 4.972 0.072 17 0 "[ . 1 . 2]" 1
393 1 99 LYS H 1 100 PHE QE 2.500 . 7.000 4.835 3.888 5.418 . 0 0 "[ . 1 . 2]" 1
394 1 43 VAL MG1 1 45 VAL H 3.400 . 5.900 4.036 3.204 5.917 0.017 6 0 "[ . 1 . 2]" 1
395 1 14 TYR QE 1 45 VAL H 3.100 . 5.300 4.748 3.723 5.431 0.131 12 0 "[ . 1 . 2]" 1
396 1 14 TYR QD 1 45 VAL H 4.600 . 7.000 3.726 2.869 4.949 . 0 0 "[ . 1 . 2]" 1
397 1 42 ARG H 1 72 VAL MG2 3.100 . 5.300 4.544 3.333 5.376 0.076 18 0 "[ . 1 . 2]" 1
398 1 42 ARG H 1 66 GLN QG 3.900 . 7.000 5.020 3.070 6.864 . 0 0 "[ . 1 . 2]" 1
399 1 81 LEU MD2 1 94 LYS H 2.200 . 7.000 3.715 2.837 4.428 . 0 0 "[ . 1 . 2]" 1
400 1 18 VAL QG 1 19 LYS H 2.600 . 4.400 2.671 1.952 3.174 . 0 0 "[ . 1 . 2]" 1
401 1 83 TYR H 1 94 LYS H 3.100 . 5.300 3.953 3.097 4.284 . 0 0 "[ . 1 . 2]" 1
402 1 54 ASN QB 1 56 ARG H 4.100 . 7.000 5.320 3.222 6.820 . 0 0 "[ . 1 . 2]" 1
403 1 5 GLU H 1 109 ASP H 2.400 . 7.000 5.890 5.676 6.081 . 0 0 "[ . 1 . 2]" 1
404 1 64 GLU HB3 1 70 LEU H 3.000 . 5.100 4.347 1.914 5.246 0.146 8 0 "[ . 1 . 2]" 1
405 1 69 LYS QB 1 70 LEU H 3.100 . 5.300 3.632 2.028 4.030 . 0 0 "[ . 1 . 2]" 1
406 1 8 HIS H 1 9 PRO HD3 2.600 . 7.000 4.325 2.679 5.244 . 0 0 "[ . 1 . 2]" 1
407 1 7 THR HA 1 8 HIS H 3.200 . 5.500 2.728 2.085 3.570 . 0 0 "[ . 1 . 2]" 1
408 1 8 HIS H 1 11 ASP HA 2.200 . 4.000 3.905 3.296 4.324 0.324 19 0 "[ . 1 . 2]" 1
409 1 7 THR H 1 8 HIS H 1.900 . 7.200 3.598 2.228 4.707 . 0 0 "[ . 1 . 2]" 1
410 1 61 ILE HA 1 77 VAL H 2.900 . 4.500 4.651 4.513 4.800 0.300 2 0 "[ . 1 . 2]" 1
411 1 76 TYR QD 1 77 VAL H 2.500 . 4.300 3.634 3.056 4.078 . 0 0 "[ . 1 . 2]" 1
412 1 59 PHE H 1 77 VAL H 4.100 . 4.500 3.164 2.758 3.484 . 0 0 "[ . 1 . 2]" 1
413 1 49 MET QB 1 50 HIS H 2.600 . 3.400 2.651 1.823 3.468 0.068 20 0 "[ . 1 . 2]" 1
414 1 48 VAL QG 1 50 HIS H 3.300 . 7.000 4.937 3.920 5.642 . 0 0 "[ . 1 . 2]" 1
415 1 48 VAL HA 1 50 HIS H 3.000 . 7.000 5.731 4.726 6.263 . 0 0 "[ . 1 . 2]" 1
416 1 94 LYS QG 1 98 ARG H 2.200 . 7.000 4.941 3.525 6.946 . 0 0 "[ . 1 . 2]" 1
417 1 98 ARG H 1 100 PHE QE 3.000 . 5.100 4.691 3.257 5.212 0.112 19 0 "[ . 1 . 2]" 1
418 1 40 ILE H 1 66 GLN QB 2.000 . 7.000 5.400 4.013 7.059 0.059 3 0 "[ . 1 . 2]" 1
419 1 47 LYS HB2 1 48 VAL H 2.800 . 4.800 4.254 4.113 4.374 . 0 0 "[ . 1 . 2]" 1
420 1 48 VAL H 1 57 SER QB 3.900 . 6.000 4.103 3.236 4.787 . 0 0 "[ . 1 . 2]" 1
421 1 47 LYS H 1 48 VAL QG 3.300 . 6.700 4.398 3.497 4.914 . 0 0 "[ . 1 . 2]" 1
422 1 75 CYS H 1 76 TYR HA 4.000 . 4.500 4.473 4.215 4.592 0.092 17 0 "[ . 1 . 2]" 1
423 1 9 PRO QG 1 10 ASP H 2.300 . 7.000 3.562 1.880 4.823 . 0 0 "[ . 1 . 2]" 1
424 1 48 VAL QG 1 49 MET H 3.300 . 5.700 3.188 2.655 3.648 . 0 0 "[ . 1 . 2]" 1
425 1 49 MET H 1 50 HIS HA 3.400 . 5.900 4.675 4.226 5.032 . 0 0 "[ . 1 . 2]" 1
426 1 4 THR HA 1 5 GLU H 2.200 . 3.800 2.462 2.108 3.580 . 0 0 "[ . 1 . 2]" 1
427 1 3 MET HA 1 5 GLU H 2.100 . 7.000 5.469 3.016 6.973 . 0 0 "[ . 1 . 2]" 1
428 1 5 GLU H 1 6 GLU HA 1.900 . 7.000 5.107 4.224 5.984 . 0 0 "[ . 1 . 2]" 1
429 1 45 VAL MG1 1 46 CYS H 3.000 . 5.100 3.290 2.447 4.200 . 0 0 "[ . 1 . 2]" 1
430 1 19 LYS QG 1 20 ALA H 3.200 . 5.500 3.380 2.557 4.370 . 0 0 "[ . 1 . 2]" 1
431 1 19 LYS QB 1 20 ALA H 3.100 . 5.300 3.542 2.725 3.942 . 0 0 "[ . 1 . 2]" 1
432 1 18 VAL HA 1 20 ALA H 4.100 . 7.000 3.630 2.924 4.290 . 0 0 "[ . 1 . 2]" 1
433 1 22 VAL QG 1 41 SER H 2.700 . 7.000 4.389 3.290 5.394 . 0 0 "[ . 1 . 2]" 1
434 1 40 ILE MG 1 41 SER H 3.200 . 7.000 3.499 2.292 4.295 . 0 0 "[ . 1 . 2]" 1
435 1 19 LYS QG 1 41 SER H 3.400 . 5.900 4.201 2.596 5.934 0.034 12 0 "[ . 1 . 2]" 1
436 1 19 LYS QB 1 41 SER H 2.900 . 4.900 3.930 2.913 4.405 . 0 0 "[ . 1 . 2]" 1
437 1 48 VAL QG 1 60 LEU H 2.500 . 4.300 2.902 2.230 3.868 . 0 0 "[ . 1 . 2]" 1
438 1 59 PHE QD 1 60 LEU H 2.900 . 4.900 4.129 3.652 4.755 . 0 0 "[ . 1 . 2]" 1
439 1 94 LYS HB2 1 95 VAL H 2.500 . 7.000 3.748 2.656 4.382 . 0 0 "[ . 1 . 2]" 1
440 1 95 VAL H 1 100 PHE QE 2.600 . 7.000 4.148 2.847 5.809 . 0 0 "[ . 1 . 2]" 1
441 1 60 LEU MD2 1 61 ILE H 3.000 . 5.200 2.577 2.343 2.859 . 0 0 "[ . 1 . 2]" 1
442 1 60 LEU MD1 1 61 ILE H 2.900 . 7.000 5.007 4.821 5.191 . 0 0 "[ . 1 . 2]" 1
443 1 60 LEU MD2 1 76 TYR H 4.300 . 7.000 3.736 3.218 4.385 . 0 0 "[ . 1 . 2]" 1
444 1 40 ILE MG 1 66 GLN H 3.300 . 5.700 4.249 3.055 5.303 . 0 0 "[ . 1 . 2]" 1
445 1 27 ASP H 1 100 PHE QD 3.300 . 7.000 6.342 5.326 7.073 0.073 19 0 "[ . 1 . 2]" 1
446 1 60 LEU MD1 1 62 HIS H 3.800 . 6.600 5.162 4.579 5.947 . 0 0 "[ . 1 . 2]" 1
447 1 48 VAL QG 1 62 HIS H 2.800 . 7.000 5.790 5.322 6.253 . 0 0 "[ . 1 . 2]" 1
448 1 14 TYR QE 1 62 HIS H 2.800 . 7.000 4.250 3.382 5.283 . 0 0 "[ . 1 . 2]" 1
449 1 35 GLN H 1 36 GLU HB3 3.400 . 5.900 5.480 4.888 6.001 0.101 9 0 "[ . 1 . 2]" 1
450 1 24 THR MG 1 35 GLN H 3.600 . 6.200 3.314 2.327 5.700 . 0 0 "[ . 1 . 2]" 1
451 1 26 ASP H 1 32 TRP HD1 3.900 . 7.000 3.203 2.322 4.450 . 0 0 "[ . 1 . 2]" 1
452 1 22 VAL QG 1 23 MET H 2.800 . 4.800 3.484 2.939 3.720 . 0 0 "[ . 1 . 2]" 1
453 1 90 PHE QD 1 91 HIS H 3.000 . 6.100 3.892 3.353 4.324 . 0 0 "[ . 1 . 2]" 1
454 1 21 VAL MG1 1 36 GLU H 6.000 . 7.000 4.957 4.288 6.033 . 0 0 "[ . 1 . 2]" 1
455 1 70 LEU MD1 1 71 VAL H 2.000 . 7.000 3.687 2.173 5.342 . 0 0 "[ . 1 . 2]" 1
456 1 9 PRO HG2 1 71 VAL H 2.300 . 7.000 4.082 3.432 4.419 . 0 0 "[ . 1 . 2]" 1
457 1 21 VAL QG 1 22 VAL H 2.600 . 3.500 2.862 2.218 3.228 . 0 0 "[ . 1 . 2]" 1
458 1 85 LYS H 1 117 VAL MG1 3.300 . 7.000 6.323 5.345 7.018 0.018 9 0 "[ . 1 . 2]" 1
459 1 84 THR MG 1 85 LYS H 2.700 . 4.600 2.900 2.494 3.333 . 0 0 "[ . 1 . 2]" 1
460 1 22 VAL QG 1 43 VAL H 2.700 . 7.000 4.531 4.167 4.958 . 0 0 "[ . 1 . 2]" 1
461 1 65 ARG H 1 72 VAL MG2 4.500 . 7.000 3.777 2.271 5.488 . 0 0 "[ . 1 . 2]" 1
462 1 65 ARG H 1 72 VAL MG1 3.200 . 5.500 3.536 2.558 5.519 0.019 20 0 "[ . 1 . 2]" 1
463 1 65 ARG H 1 71 VAL HA 3.200 . 4.500 3.995 2.905 4.387 . 0 0 "[ . 1 . 2]" 1
464 1 82 VAL H 1 95 VAL MG1 2.600 . 4.500 4.026 2.470 4.595 0.095 15 0 "[ . 1 . 2]" 1
465 1 81 LEU QB 1 82 VAL H 2.600 . 4.500 3.646 2.474 3.994 . 0 0 "[ . 1 . 2]" 1
466 1 125 ILE QG 1 126 GLU H 2.700 . 4.600 3.790 1.719 4.506 0.081 2 0 "[ . 1 . 2]" 1
467 1 84 THR MG 1 86 ALA H 3.900 . 6.800 3.904 3.352 4.557 . 0 0 "[ . 1 . 2]" 1
468 1 86 ALA H 1 87 ASN HD21 2.600 . 7.000 5.412 4.280 6.559 . 0 0 "[ . 1 . 2]" 1
469 1 67 LYS QG 1 68 ASP H 3.600 . 6.200 3.316 1.995 4.383 0.005 6 0 "[ . 1 . 2]" 1
470 1 22 VAL QG 1 103 THR H 4.700 . 7.000 3.733 2.985 4.507 . 0 0 "[ . 1 . 2]" 1
471 1 21 VAL QG 1 35 GLN HE21 2.500 . 5.300 5.237 4.492 5.435 0.135 5 0 "[ . 1 . 2]" 1
472 1 40 ILE HB 1 66 GLN HE21 3.000 . 6.100 4.527 2.012 5.536 . 0 0 "[ . 1 . 2]" 1
473 1 40 ILE MG 1 66 GLN HE21 2.600 . 7.000 3.376 1.977 5.476 . 0 0 "[ . 1 . 2]" 1
474 1 40 ILE HB 1 66 GLN HE22 3.100 . 5.300 4.358 2.611 5.411 0.111 6 0 "[ . 1 . 2]" 1
475 1 42 ARG HB2 1 66 GLN HE22 3.100 . 7.000 4.817 1.948 7.108 0.108 5 0 "[ . 1 . 2]" 1
476 1 19 LYS QG 1 105 GLN HE21 2.500 . 7.000 4.734 2.877 6.538 . 0 0 "[ . 1 . 2]" 1
477 1 19 LYS QG 1 105 GLN HE22 3.700 . 7.000 4.158 2.132 7.000 . 0 0 "[ . 1 . 2]" 1
478 1 78 ARG HB2 1 79 LYS H 3.400 . 5.800 3.676 1.923 4.306 0.077 17 0 "[ . 1 . 2]" 1
479 1 42 ARG HB2 1 43 VAL H 2.500 . 4.300 2.615 2.499 2.895 . 0 0 "[ . 1 . 2]" 1
480 1 32 TRP HA 1 33 PHE H 2.500 . 4.300 2.142 2.080 2.538 . 0 0 "[ . 1 . 2]" 1
481 1 58 GLY H 1 59 PHE QE 2.500 . 7.000 5.830 5.214 6.334 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 102
_Distance_constraint_stats_list.Viol_count 243
_Distance_constraint_stats_list.Viol_total 179.897
_Distance_constraint_stats_list.Viol_max 0.162
_Distance_constraint_stats_list.Viol_rms 0.0162
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0044
_Distance_constraint_stats_list.Viol_average_violations_only 0.0370
_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 16 VAL 0.395 0.080 3 0 "[ . 1 . 2]"
1 18 VAL 0.141 0.052 1 0 "[ . 1 . 2]"
1 20 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 VAL 0.007 0.007 19 0 "[ . 1 . 2]"
1 23 MET 0.096 0.067 13 0 "[ . 1 . 2]"
1 41 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 ARG 0.317 0.162 11 0 "[ . 1 . 2]"
1 43 VAL 0.141 0.052 1 0 "[ . 1 . 2]"
1 44 GLY 0.079 0.036 10 0 "[ . 1 . 2]"
1 45 VAL 0.395 0.080 3 0 "[ . 1 . 2]"
1 46 CYS 0.124 0.047 3 0 "[ . 1 . 2]"
1 48 VAL 0.117 0.098 4 0 "[ . 1 . 2]"
1 58 GLY 0.117 0.098 4 0 "[ . 1 . 2]"
1 59 PHE 0.101 0.048 8 0 "[ . 1 . 2]"
1 60 LEU 0.124 0.047 3 0 "[ . 1 . 2]"
1 61 ILE 0.022 0.018 2 0 "[ . 1 . 2]"
1 62 HIS 0.079 0.036 10 0 "[ . 1 . 2]"
1 63 GLY 0.161 0.066 18 0 "[ . 1 . 2]"
1 64 GLU 0.317 0.162 11 0 "[ . 1 . 2]"
1 65 ARG 0.297 0.090 7 0 "[ . 1 . 2]"
1 70 LEU 0.297 0.090 7 0 "[ . 1 . 2]"
1 72 VAL 0.075 0.066 18 0 "[ . 1 . 2]"
1 73 LEU 0.085 0.043 16 0 "[ . 1 . 2]"
1 75 CYS 0.022 0.018 2 0 "[ . 1 . 2]"
1 77 VAL 0.101 0.048 8 0 "[ . 1 . 2]"
1 84 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 86 ALA 0.592 0.095 5 0 "[ . 1 . 2]"
1 87 ASN 0.131 0.040 9 0 "[ . 1 . 2]"
1 90 PHE 0.723 0.095 5 0 "[ . 1 . 2]"
1 91 HIS 0.032 0.032 1 0 "[ . 1 . 2]"
1 92 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 93 TRP 0.048 0.025 8 0 "[ . 1 . 2]"
1 95 VAL 0.569 0.136 18 0 "[ . 1 . 2]"
1 98 ARG 0.569 0.136 18 0 "[ . 1 . 2]"
1 100 PHE 0.048 0.025 8 0 "[ . 1 . 2]"
1 101 GLY 0.096 0.067 13 0 "[ . 1 . 2]"
1 102 LEU 0.032 0.032 1 0 "[ . 1 . 2]"
1 103 THR 0.007 0.007 19 0 "[ . 1 . 2]"
1 107 PRO 0.092 0.031 4 0 "[ . 1 . 2]"
1 108 ALA 0.607 0.068 19 0 "[ . 1 . 2]"
1 109 ASP 0.042 0.018 6 0 "[ . 1 . 2]"
1 110 ALA 0.340 0.077 10 0 "[ . 1 . 2]"
1 111 ARG 0.445 0.083 15 0 "[ . 1 . 2]"
1 112 ALA 1.051 0.069 5 0 "[ . 1 . 2]"
1 113 PHE 0.042 0.018 6 0 "[ . 1 . 2]"
1 114 ASP 1.157 0.116 18 0 "[ . 1 . 2]"
1 115 ARG 0.831 0.117 11 0 "[ . 1 . 2]"
1 116 GLY 0.651 0.080 7 0 "[ . 1 . 2]"
1 117 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 118 ARG 1.704 0.162 11 0 "[ . 1 . 2]"
1 119 LYS 0.762 0.120 19 0 "[ . 1 . 2]"
1 120 ALA 0.424 0.080 7 0 "[ . 1 . 2]"
1 121 ILE 0.044 0.033 12 0 "[ . 1 . 2]"
1 122 GLU 1.841 0.162 11 0 "[ . 1 . 2]"
1 123 ASP 0.284 0.120 19 0 "[ . 1 . 2]"
1 124 LEU 0.217 0.047 8 0 "[ . 1 . 2]"
1 125 ILE 0.044 0.033 12 0 "[ . 1 . 2]"
1 126 GLU 0.954 0.122 6 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 84 THR O 1 92 HIS H 1.800 . 2.400 2.014 1.837 2.240 . 0 0 "[ . 1 . 2]" 2
2 1 84 THR O 1 92 HIS N 2.800 2.500 3.400 2.940 2.782 3.157 . 0 0 "[ . 1 . 2]" 2
3 1 84 THR H 1 92 HIS O 1.800 . 2.400 1.859 1.782 2.008 . 0 0 "[ . 1 . 2]" 2
4 1 84 THR N 1 92 HIS O 2.800 2.500 3.400 2.726 2.603 2.834 . 0 0 "[ . 1 . 2]" 2
5 1 87 ASN O 1 90 PHE H 1.800 . 2.400 1.939 1.766 2.440 0.040 9 0 "[ . 1 . 2]" 2
6 1 87 ASN O 1 90 PHE N 2.800 2.500 3.400 2.842 2.719 2.938 . 0 0 "[ . 1 . 2]" 2
7 1 87 ASN H 1 90 PHE O 1.800 . 2.400 2.236 2.007 2.436 0.036 8 0 "[ . 1 . 2]" 2
8 1 87 ASN N 1 90 PHE O 2.800 2.500 3.400 3.179 2.976 3.397 . 0 0 "[ . 1 . 2]" 2
9 1 86 ALA H 1 90 PHE O 1.800 . 2.400 2.397 2.122 2.495 0.095 5 0 "[ . 1 . 2]" 2
10 1 86 ALA N 1 90 PHE O 2.800 2.500 3.400 3.113 2.956 3.317 . 0 0 "[ . 1 . 2]" 2
11 1 65 ARG H 1 70 LEU O 1.800 . 2.400 2.183 1.909 2.490 0.090 7 0 "[ . 1 . 2]" 2
12 1 65 ARG N 1 70 LEU O 2.800 2.500 3.400 3.017 2.774 3.291 . 0 0 "[ . 1 . 2]" 2
13 1 63 GLY H 1 73 LEU O 1.800 . 2.400 1.906 1.776 2.419 0.019 4 0 "[ . 1 . 2]" 2
14 1 63 GLY N 1 73 LEU O 2.800 2.500 3.400 2.740 2.601 3.089 . 0 0 "[ . 1 . 2]" 2
15 1 63 GLY O 1 73 LEU H 1.800 . 2.400 2.161 1.863 2.443 0.043 16 0 "[ . 1 . 2]" 2
16 1 63 GLY O 1 73 LEU N 2.800 2.500 3.400 3.060 2.831 3.342 . 0 0 "[ . 1 . 2]" 2
17 1 63 GLY O 1 72 VAL H 1.800 . 2.400 2.105 1.873 2.466 0.066 18 0 "[ . 1 . 2]" 2
18 1 63 GLY O 1 72 VAL N 2.800 2.500 3.400 2.930 2.686 3.410 0.010 18 0 "[ . 1 . 2]" 2
19 1 61 ILE O 1 75 CYS H 1.800 . 2.400 2.085 1.846 2.418 0.018 2 0 "[ . 1 . 2]" 2
20 1 61 ILE O 1 75 CYS N 2.800 2.500 3.400 2.957 2.654 3.289 . 0 0 "[ . 1 . 2]" 2
21 1 61 ILE H 1 75 CYS O 1.800 . 2.400 1.996 1.867 2.398 . 0 0 "[ . 1 . 2]" 2
22 1 61 ILE N 1 75 CYS O 2.800 2.500 3.400 2.887 2.739 3.219 . 0 0 "[ . 1 . 2]" 2
23 1 59 PHE O 1 77 VAL H 1.800 . 2.400 1.969 1.823 2.263 . 0 0 "[ . 1 . 2]" 2
24 1 59 PHE O 1 77 VAL N 2.800 2.500 3.400 2.862 2.731 3.097 . 0 0 "[ . 1 . 2]" 2
25 1 59 PHE H 1 77 VAL O 1.800 . 2.400 2.110 1.799 2.448 0.048 8 0 "[ . 1 . 2]" 2
26 1 59 PHE N 1 77 VAL O 2.800 2.500 3.400 3.046 2.679 3.405 0.005 8 0 "[ . 1 . 2]" 2
27 1 95 VAL H 1 98 ARG O 1.800 . 2.400 2.250 1.885 2.536 0.136 18 0 "[ . 1 . 2]" 2
28 1 95 VAL N 1 98 ARG O 2.800 2.500 3.400 3.142 2.829 3.446 0.046 18 0 "[ . 1 . 2]" 2
29 1 93 TRP O 1 100 PHE H 1.800 . 2.400 2.092 1.822 2.425 0.025 8 0 "[ . 1 . 2]" 2
30 1 93 TRP O 1 100 PHE N 2.800 2.500 3.400 2.954 2.748 3.339 . 0 0 "[ . 1 . 2]" 2
31 1 93 TRP H 1 100 PHE O 1.800 . 2.400 1.933 1.793 2.077 . 0 0 "[ . 1 . 2]" 2
32 1 93 TRP N 1 100 PHE O 2.800 2.500 3.400 2.874 2.717 3.044 . 0 0 "[ . 1 . 2]" 2
33 1 91 HIS O 1 102 LEU H 1.800 . 2.400 1.903 1.799 2.071 . 0 0 "[ . 1 . 2]" 2
34 1 91 HIS O 1 102 LEU N 2.800 2.500 3.400 2.787 2.563 2.988 . 0 0 "[ . 1 . 2]" 2
35 1 91 HIS H 1 102 LEU O 1.800 . 2.400 2.055 1.846 2.432 0.032 1 0 "[ . 1 . 2]" 2
36 1 91 HIS N 1 102 LEU O 2.800 2.500 3.400 2.988 2.802 3.265 . 0 0 "[ . 1 . 2]" 2
37 1 16 VAL H 1 45 VAL O 1.800 . 2.400 2.343 2.054 2.480 0.080 3 0 "[ . 1 . 2]" 2
38 1 16 VAL N 1 45 VAL O 2.800 2.500 3.400 3.297 3.029 3.430 0.030 8 0 "[ . 1 . 2]" 2
39 1 16 VAL O 1 45 VAL H 1.800 . 2.400 1.972 1.861 2.208 . 0 0 "[ . 1 . 2]" 2
40 1 16 VAL O 1 45 VAL N 2.800 2.500 3.400 2.825 2.667 3.111 . 0 0 "[ . 1 . 2]" 2
41 1 18 VAL H 1 43 VAL O 1.800 . 2.400 2.154 1.803 2.440 0.040 13 0 "[ . 1 . 2]" 2
42 1 18 VAL N 1 43 VAL O 2.800 2.500 3.400 3.042 2.711 3.331 . 0 0 "[ . 1 . 2]" 2
43 1 18 VAL O 1 43 VAL H 1.800 . 2.400 2.067 1.868 2.452 0.052 1 0 "[ . 1 . 2]" 2
44 1 18 VAL O 1 43 VAL N 2.800 2.500 3.400 2.894 2.691 3.244 . 0 0 "[ . 1 . 2]" 2
45 1 20 ALA H 1 41 SER O 1.800 . 2.400 2.027 1.805 2.308 . 0 0 "[ . 1 . 2]" 2
46 1 20 ALA N 1 41 SER O 2.800 2.500 3.400 2.969 2.722 3.290 . 0 0 "[ . 1 . 2]" 2
47 1 21 VAL H 1 103 THR O 1.800 . 2.400 2.085 1.899 2.407 0.007 19 0 "[ . 1 . 2]" 2
48 1 21 VAL N 1 103 THR O 2.800 2.500 3.400 2.987 2.721 3.315 . 0 0 "[ . 1 . 2]" 2
49 1 21 VAL O 1 103 THR H 1.800 . 2.400 1.886 1.778 2.047 . 0 0 "[ . 1 . 2]" 2
50 1 21 VAL O 1 103 THR N 2.800 2.500 3.400 2.796 2.638 2.965 . 0 0 "[ . 1 . 2]" 2
51 1 23 MET H 1 101 GLY O 1.800 . 2.400 1.965 1.819 2.429 0.029 16 0 "[ . 1 . 2]" 2
52 1 23 MET N 1 101 GLY O 2.800 2.500 3.400 2.806 2.680 2.935 . 0 0 "[ . 1 . 2]" 2
53 1 23 MET O 1 101 GLY H 1.800 . 2.400 2.014 1.809 2.467 0.067 13 0 "[ . 1 . 2]" 2
54 1 23 MET O 1 101 GLY N 2.800 2.500 3.400 2.919 2.758 3.399 . 0 0 "[ . 1 . 2]" 2
55 1 48 VAL H 1 58 GLY O 1.800 . 2.400 2.076 1.856 2.404 0.004 1 0 "[ . 1 . 2]" 2
56 1 48 VAL N 1 58 GLY O 2.800 2.500 3.400 2.774 2.618 2.965 . 0 0 "[ . 1 . 2]" 2
57 1 48 VAL O 1 58 GLY H 1.800 . 2.400 2.105 1.803 2.498 0.098 4 0 "[ . 1 . 2]" 2
58 1 48 VAL O 1 58 GLY N 2.800 2.500 3.400 2.925 2.645 3.329 . 0 0 "[ . 1 . 2]" 2
59 1 46 CYS H 1 60 LEU O 1.800 . 2.400 2.245 1.944 2.447 0.047 3 0 "[ . 1 . 2]" 2
60 1 46 CYS N 1 60 LEU O 2.800 2.500 3.400 3.202 2.913 3.404 0.004 13 0 "[ . 1 . 2]" 2
61 1 46 CYS O 1 60 LEU H 1.800 . 2.400 1.976 1.807 2.230 . 0 0 "[ . 1 . 2]" 2
62 1 46 CYS O 1 60 LEU N 2.800 2.500 3.400 2.883 2.698 3.085 . 0 0 "[ . 1 . 2]" 2
63 1 44 GLY H 1 62 HIS O 1.800 . 2.400 1.929 1.808 2.157 . 0 0 "[ . 1 . 2]" 2
64 1 44 GLY N 1 62 HIS O 2.800 2.500 3.400 2.809 2.731 2.950 . 0 0 "[ . 1 . 2]" 2
65 1 44 GLY O 1 62 HIS H 1.800 . 2.400 2.173 1.897 2.436 0.036 10 0 "[ . 1 . 2]" 2
66 1 44 GLY O 1 62 HIS N 2.800 2.500 3.400 3.061 2.787 3.348 . 0 0 "[ . 1 . 2]" 2
67 1 42 ARG H 1 64 GLU O 1.800 . 2.400 2.115 1.813 2.562 0.162 11 0 "[ . 1 . 2]" 2
68 1 42 ARG N 1 64 GLU O 2.800 2.500 3.400 2.894 2.609 3.311 . 0 0 "[ . 1 . 2]" 2
69 1 42 ARG O 1 64 GLU H 1.800 . 2.400 2.064 1.885 2.432 0.032 3 0 "[ . 1 . 2]" 2
70 1 42 ARG O 1 64 GLU N 2.800 2.500 3.400 2.936 2.814 3.168 . 0 0 "[ . 1 . 2]" 2
71 1 107 PRO O 1 111 ARG N 2.900 2.600 3.400 2.904 2.801 2.999 . 0 0 "[ . 1 . 2]" 2
72 1 107 PRO O 1 111 ARG H 1.900 . 2.000 1.949 1.845 2.031 0.031 4 0 "[ . 1 . 2]" 2
73 1 108 ALA O 1 112 ALA N 2.900 2.600 3.400 2.921 2.825 3.009 . 0 0 "[ . 1 . 2]" 2
74 1 108 ALA O 1 112 ALA H 1.900 . 2.000 2.023 1.914 2.068 0.068 19 0 "[ . 1 . 2]" 2
75 1 109 ASP O 1 113 PHE N 2.900 2.600 3.400 2.854 2.772 2.935 . 0 0 "[ . 1 . 2]" 2
76 1 109 ASP O 1 113 PHE H 1.900 . 2.000 1.946 1.887 2.018 0.018 6 0 "[ . 1 . 2]" 2
77 1 110 ALA O 1 114 ASP N 2.900 2.600 3.400 2.931 2.771 3.053 . 0 0 "[ . 1 . 2]" 2
78 1 110 ALA O 1 114 ASP H 1.900 . 2.000 1.988 1.859 2.077 0.077 10 0 "[ . 1 . 2]" 2
79 1 111 ARG O 1 115 ARG N 2.900 2.600 3.400 2.932 2.788 3.041 . 0 0 "[ . 1 . 2]" 2
80 1 111 ARG O 1 115 ARG H 1.900 . 2.000 1.992 1.873 2.083 0.083 15 0 "[ . 1 . 2]" 2
81 1 112 ALA O 1 116 GLY N 2.900 2.600 3.400 2.831 2.704 3.008 . 0 0 "[ . 1 . 2]" 2
82 1 112 ALA O 1 116 GLY H 1.900 . 2.000 2.004 1.897 2.069 0.069 5 0 "[ . 1 . 2]" 2
83 1 113 PHE O 1 117 VAL N 2.900 2.600 3.400 2.768 2.693 2.880 . 0 0 "[ . 1 . 2]" 2
84 1 113 PHE O 1 117 VAL H 1.900 . 2.000 1.835 1.772 1.900 . 0 0 "[ . 1 . 2]" 2
85 1 114 ASP O 1 118 ARG N 2.900 2.600 3.400 2.953 2.796 3.070 . 0 0 "[ . 1 . 2]" 2
86 1 114 ASP O 1 118 ARG H 1.900 . 2.000 2.022 1.824 2.116 0.116 18 0 "[ . 1 . 2]" 2
87 1 115 ARG O 1 119 LYS N 2.900 2.600 3.400 2.959 2.778 3.101 . 0 0 "[ . 1 . 2]" 2
88 1 115 ARG O 1 119 LYS H 1.900 . 2.000 1.999 1.836 2.117 0.117 11 0 "[ . 1 . 2]" 2
89 1 116 GLY O 1 120 ALA N 2.900 2.600 3.400 2.852 2.741 3.010 . 0 0 "[ . 1 . 2]" 2
90 1 116 GLY O 1 120 ALA H 1.900 . 2.000 1.970 1.867 2.080 0.080 7 0 "[ . 1 . 2]" 2
91 1 117 VAL O 1 121 ILE N 2.900 2.600 3.400 2.804 2.741 2.906 . 0 0 "[ . 1 . 2]" 2
92 1 117 VAL O 1 121 ILE H 1.900 . 2.000 1.867 1.805 1.955 . 0 0 "[ . 1 . 2]" 2
93 1 118 ARG O 1 122 GLU N 2.900 2.600 3.400 2.971 2.846 3.140 . 0 0 "[ . 1 . 2]" 2
94 1 118 ARG O 1 122 GLU H 1.900 . 2.000 2.044 1.991 2.162 0.162 11 0 "[ . 1 . 2]" 2
95 1 119 LYS O 1 123 ASP N 2.900 2.600 3.400 2.898 2.633 3.099 . 0 0 "[ . 1 . 2]" 2
96 1 119 LYS O 1 123 ASP H 1.900 . 2.000 1.957 1.776 2.120 0.120 19 0 "[ . 1 . 2]" 2
97 1 120 ALA O 1 124 LEU N 2.900 2.600 3.400 2.768 2.645 2.937 . 0 0 "[ . 1 . 2]" 2
98 1 120 ALA O 1 124 LEU H 1.900 . 2.000 1.980 1.860 2.047 0.047 8 0 "[ . 1 . 2]" 2
99 1 121 ILE O 1 125 ILE N 2.900 2.600 3.400 2.849 2.721 2.983 . 0 0 "[ . 1 . 2]" 2
100 1 121 ILE O 1 125 ILE H 1.900 . 2.000 1.910 1.825 2.033 0.033 12 0 "[ . 1 . 2]" 2
101 1 122 GLU O 1 126 GLU N 2.900 2.600 3.400 2.877 2.721 3.036 . 0 0 "[ . 1 . 2]" 2
102 1 122 GLU O 1 126 GLU H 1.900 . 2.000 2.040 1.926 2.122 0.122 6 0 "[ . 1 . 2]" 2
stop_
save_
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