NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
634839 |
6c0a   |
25902 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6c0a
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 6
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 0.107
_Distance_constraint_stats_list.Viol_max 0.022
_Distance_constraint_stats_list.Viol_rms 0.0046
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0134
_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 7 GLN 0.005 0.005 2 0 "[ ]"
1 31 LEU 0.022 0.022 4 0 "[ ]"
1 65 LEU 0.000 0.000 . 0 "[ ]"
2 8 LEU 0.005 0.005 2 0 "[ ]"
2 12 TYR 0.000 0.000 . 0 "[ ]"
2 13 PHE 0.022 0.022 4 0 "[ ]"
2 16 PHE 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 65 LEU MD1 2 13 PHE QR 2.000 . 5.000 2.907 2.507 3.383 . 0 0 "[ ]" 1
2 1 65 LEU MD2 2 12 TYR QE 2.000 . 5.000 2.507 1.920 3.357 . 0 0 "[ ]" 1
3 1 7 GLN HA 2 8 LEU QD 2.000 . 5.000 4.455 4.121 5.005 0.005 2 0 "[ ]" 1
4 1 7 GLN QG 2 8 LEU QD 2.000 . 5.000 3.881 3.484 4.599 . 0 0 "[ ]" 1
5 1 31 LEU QD 2 13 PHE QD 2.000 . 5.000 4.726 4.294 5.022 0.022 4 0 "[ ]" 1
6 1 31 LEU QD 2 13 PHE QE 2.000 . 5.000 4.181 3.301 4.594 . 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 45
_Distance_constraint_stats_list.Viol_count 78
_Distance_constraint_stats_list.Viol_total 85.232
_Distance_constraint_stats_list.Viol_max 2.238
_Distance_constraint_stats_list.Viol_rms 0.4094
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1184
_Distance_constraint_stats_list.Viol_average_violations_only 0.2732
_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 4 THR 0.202 0.093 4 0 "[ ]"
1 5 ALA 0.118 0.050 2 0 "[ ]"
1 6 ASP 0.159 0.083 1 0 "[ ]"
1 7 GLN 0.202 0.093 4 0 "[ ]"
1 8 VAL 0.217 0.078 2 0 "[ ]"
1 9 MET 0.473 0.134 3 0 "[ ]"
1 10 ALA 0.343 0.147 3 0 "[ ]"
1 11 SER 0.466 0.158 3 0 "[ ]"
1 12 PHE 0.396 0.134 3 0 "[ ]"
1 13 LYS 0.343 0.147 3 0 "[ ]"
1 14 ILE 0.390 0.158 3 0 "[ ]"
1 15 LEU 0.082 0.082 4 0 "[ ]"
1 20 ASN 0.432 0.166 4 0 "[ ]"
1 21 TYR 0.447 0.166 4 0 "[ ]"
1 22 ILE 0.000 0.000 . 0 "[ ]"
1 23 THR 0.000 0.000 . 0 "[ ]"
1 26 GLU 0.406 0.150 3 0 "[ ]"
1 27 LEU 0.099 0.067 4 0 "[ ]"
1 29 ARG 0.363 0.150 3 0 "[ ]"
1 30 GLU 0.198 0.099 3 0 "[ ]"
1 36 ALA 0.136 0.056 2 0 "[ ]"
1 37 GLU 0.075 0.043 3 0 "[ ]"
1 39 CYS 0.289 0.083 3 0 "[ ]"
1 40 ILE 0.075 0.043 3 0 "[ ]"
1 42 ARG 0.153 0.083 3 0 "[ ]"
1 43 MET 0.000 0.000 . 0 "[ ]"
1 46 TYR 17.647 2.238 4 4 [-**+]
1 51 SER 9.025 2.150 2 4 [*+*-]
1 52 VAL 0.948 0.344 3 0 "[ ]"
1 55 ALA 0.000 0.000 . 0 "[ ]"
1 56 LEU 0.000 0.000 . 0 "[ ]"
1 57 ASP 7.690 2.238 4 4 [-**+]
1 58 TYR 0.000 0.000 . 0 "[ ]"
1 60 SER 0.105 0.046 3 0 "[ ]"
1 61 PHE 0.000 0.000 . 0 "[ ]"
1 62 SER 0.046 0.046 4 0 "[ ]"
1 63 THR 0.317 0.104 4 0 "[ ]"
1 65 LEU 0.221 0.081 1 0 "[ ]"
1 66 TYR 0.212 0.104 4 0 "[ ]"
2 2 LYS 0.143 0.099 3 0 "[ ]"
2 5 ALA 0.023 0.023 2 0 "[ ]"
2 9 ILE 0.000 0.000 . 0 "[ ]"
2 12 TYR 0.129 0.081 1 0 "[ ]"
2 13 PHE 0.046 0.046 2 0 "[ ]"
2 16 PHE 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 THR HA 1 7 GLN HB2 0.000 . 2.500 2.536 2.441 2.593 0.093 4 0 "[ ]" 2
2 1 5 ALA HA 1 8 VAL HB 0.000 . 2.500 2.521 2.466 2.550 0.050 2 0 "[ ]" 2
3 1 6 ASP HA 1 9 MET HB2 0.000 . 2.500 2.447 2.131 2.583 0.083 1 0 "[ ]" 2
4 1 8 VAL HA 1 11 SER QB 0.000 . 2.500 2.502 2.418 2.578 0.078 2 0 "[ ]" 2
5 1 9 MET HA 1 12 PHE HB2 0.000 . 2.500 2.575 2.485 2.634 0.134 3 0 "[ ]" 2
6 1 10 ALA HA 1 13 LYS HB2 0.000 . 2.500 2.586 2.563 2.647 0.147 3 0 "[ ]" 2
7 1 11 SER HA 1 14 ILE HB 0.000 . 2.500 2.592 2.545 2.658 0.158 3 0 "[ ]" 2
8 1 12 PHE HA 1 15 LEU HB2 0.000 . 2.500 2.410 2.297 2.582 0.082 4 0 "[ ]" 2
9 1 26 GLU HA 1 29 ARG HB2 0.000 . 2.500 2.591 2.507 2.650 0.150 3 0 "[ ]" 2
10 1 27 LEU HA 1 30 GLU HB2 0.000 . 2.500 2.481 2.368 2.567 0.067 4 0 "[ ]" 2
11 1 21 TYR HA 1 57 ASP HA 0.000 . 2.500 2.240 2.151 2.351 . 0 0 "[ ]" 2
12 1 20 ASN HA 1 21 TYR H 0.000 . 3.200 3.308 3.234 3.366 0.166 4 0 "[ ]" 2
13 1 21 TYR HA 1 22 ILE H 0.000 . 3.200 2.202 2.145 2.269 . 0 0 "[ ]" 2
14 1 22 ILE H 1 56 LEU H 0.000 . 3.300 3.132 2.926 3.211 . 0 0 "[ ]" 2
15 1 23 THR HA 1 55 ALA HA 0.000 . 2.500 2.085 2.018 2.186 . 0 0 "[ ]" 2
16 1 56 LEU HA 1 57 ASP H 0.000 . 3.200 2.335 2.311 2.364 . 0 0 "[ ]" 2
17 1 21 TYR HA 1 58 TYR H 0.000 . 4.000 2.443 2.214 2.562 . 0 0 "[ ]" 2
18 1 57 ASP HA 1 58 TYR H 0.000 . 3.200 2.150 2.136 2.175 . 0 0 "[ ]" 2
19 1 36 ALA HA 1 39 CYS HB2 0.000 . 2.500 2.534 2.516 2.556 0.056 2 0 "[ ]" 2
20 1 37 GLU HA 1 40 ILE HB 0.000 . 2.500 2.509 2.462 2.543 0.043 3 0 "[ ]" 2
21 1 39 CYS HA 1 42 ARG HB2 0.000 . 2.500 2.502 2.363 2.583 0.083 3 0 "[ ]" 2
22 1 60 SER HA 1 63 THR HB 0.000 . 2.500 2.526 2.513 2.546 0.046 3 0 "[ ]" 2
23 1 62 SER HA 1 65 LEU QB 0.000 . 2.500 2.506 2.485 2.546 0.046 4 0 "[ ]" 2
24 1 63 THR HA 1 66 TYR QB 0.000 . 2.500 2.553 2.502 2.604 0.104 4 0 "[ ]" 2
25 1 46 TYR H 1 57 ASP H 2.000 . 2.000 2.049 2.025 2.104 0.104 4 0 "[ ]" 2
26 1 46 TYR QD 1 51 SER HA 2.000 . 2.000 2.164 2.136 2.191 0.191 4 0 "[ ]" 2
27 1 46 TYR QD 1 51 SER QB 2.000 . 2.000 4.092 4.050 4.150 2.150 2 4 [*+*-] 2
28 1 46 TYR QD 1 52 VAL QG 2.000 . 2.000 2.233 2.168 2.344 0.344 3 0 "[ ]" 2
29 1 21 TYR QD 1 52 VAL QG 2.000 . 2.000 1.952 1.902 2.015 0.015 2 0 "[ ]" 2
30 1 46 TYR QD 1 57 ASP H 2.000 . 2.000 3.873 3.617 4.238 2.238 4 4 [-**+] 2
31 1 43 MET QG 1 61 PHE HA 2.000 . 5.000 4.028 3.709 4.259 . 0 0 "[ ]" 2
32 1 43 MET QG 1 61 PHE QB 2.000 . 5.000 2.197 1.862 2.408 . 0 0 "[ ]" 2
33 1 12 PHE QD 1 15 LEU MD2 2.000 . 5.000 3.488 2.589 4.042 . 0 0 "[ ]" 2
34 1 12 PHE QD 2 9 ILE MD 2.000 . 5.000 3.069 2.707 3.493 . 0 0 "[ ]" 2
35 1 15 LEU MD2 2 9 ILE MD 2.000 . 5.000 3.514 2.742 4.012 . 0 0 "[ ]" 2
36 1 12 PHE QD 2 9 ILE MG 2.000 . 5.000 4.532 3.731 4.934 . 0 0 "[ ]" 2
37 1 26 GLU OE1 2 2 LYS QZ 2.000 . 2.000 1.827 1.657 2.043 0.043 3 0 "[ ]" 2
38 1 30 GLU OE1 2 2 LYS QZ 2.000 . 2.000 1.772 1.631 2.099 0.099 3 0 "[ ]" 2
39 1 14 ILE MD 2 5 ALA MB 2.000 . 5.000 4.630 3.617 5.023 0.023 2 0 "[ ]" 2
40 1 65 LEU MD1 2 12 TYR QD 2.000 . 5.000 4.807 4.542 5.081 0.081 1 0 "[ ]" 2
41 1 65 LEU MD1 2 12 TYR QE 2.000 . 5.000 4.107 3.983 4.249 . 0 0 "[ ]" 2
42 1 65 LEU MD1 2 13 PHE QD 2.000 . 5.000 4.543 4.195 5.046 0.046 2 0 "[ ]" 2
43 1 65 LEU MD2 2 13 PHE QD 2.000 . 5.000 4.269 3.835 4.708 . 0 0 "[ ]" 2
44 1 65 LEU MD2 2 13 PHE QE 2.000 . 5.000 3.275 2.640 3.806 . 0 0 "[ ]" 2
45 1 65 LEU MD1 2 16 PHE QE 2.000 . 5.000 4.361 4.073 4.709 . 0 0 "[ ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 62
_Distance_constraint_stats_list.Viol_count 24
_Distance_constraint_stats_list.Viol_total 4.405
_Distance_constraint_stats_list.Viol_max 0.149
_Distance_constraint_stats_list.Viol_rms 0.0182
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0044
_Distance_constraint_stats_list.Viol_average_violations_only 0.0459
_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 4 THR 0.001 0.001 2 0 "[ ]"
1 5 ALA 0.000 0.000 . 0 "[ ]"
1 6 ASP 0.000 0.000 . 0 "[ ]"
1 7 GLN 0.000 0.000 . 0 "[ ]"
1 8 VAL 0.001 0.001 2 0 "[ ]"
1 9 MET 0.000 0.000 . 0 "[ ]"
1 10 ALA 0.000 0.000 . 0 "[ ]"
1 11 SER 0.000 0.000 . 0 "[ ]"
1 12 PHE 0.000 0.000 . 0 "[ ]"
1 13 LYS 0.000 0.000 . 0 "[ ]"
1 14 ILE 0.000 0.000 . 0 "[ ]"
1 15 LEU 0.000 0.000 . 0 "[ ]"
1 22 ILE 0.000 0.000 . 0 "[ ]"
1 23 THR 0.000 0.000 . 0 "[ ]"
1 24 MET 0.218 0.133 3 0 "[ ]"
1 25 ASP 0.029 0.029 1 0 "[ ]"
1 27 LEU 0.000 0.000 . 0 "[ ]"
1 28 ARG 0.218 0.133 3 0 "[ ]"
1 29 ARG 0.029 0.029 1 0 "[ ]"
1 34 ASP 0.308 0.149 3 0 "[ ]"
1 35 GLN 0.000 0.000 . 0 "[ ]"
1 36 ALA 0.000 0.000 . 0 "[ ]"
1 37 GLU 0.007 0.007 4 0 "[ ]"
1 38 TYR 0.308 0.149 3 0 "[ ]"
1 39 CYS 0.000 0.000 . 0 "[ ]"
1 40 ILE 0.000 0.000 . 0 "[ ]"
1 41 ALA 0.007 0.007 4 0 "[ ]"
1 56 LEU 0.000 0.000 . 0 "[ ]"
1 60 SER 0.000 0.000 . 0 "[ ]"
1 61 PHE 0.000 0.000 . 0 "[ ]"
1 62 SER 0.000 0.000 . 0 "[ ]"
1 64 ALA 0.000 0.000 . 0 "[ ]"
1 65 LEU 0.000 0.000 . 0 "[ ]"
1 66 TYR 0.000 0.000 . 0 "[ ]"
2 2 LYS 0.000 0.000 . 0 "[ ]"
2 3 PHE 0.072 0.072 3 0 "[ ]"
2 4 TYR 0.055 0.055 3 0 "[ ]"
2 5 ALA 0.099 0.081 3 0 "[ ]"
2 6 THR 0.000 0.000 . 0 "[ ]"
2 7 PHE 0.072 0.072 3 0 "[ ]"
2 8 LEU 0.055 0.055 3 0 "[ ]"
2 9 ILE 0.185 0.081 3 0 "[ ]"
2 10 GLN 0.000 0.000 . 0 "[ ]"
2 11 GLU 0.000 0.000 . 0 "[ ]"
2 12 TYR 0.000 0.000 . 0 "[ ]"
2 13 PHE 0.313 0.095 2 0 "[ ]"
2 14 ARG 0.000 0.000 . 0 "[ ]"
2 15 LYS 0.000 0.000 . 0 "[ ]"
2 16 PHE 0.000 0.000 . 0 "[ ]"
2 17 LYS 0.227 0.095 2 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 4 THR O 1 8 VAL N 0.000 . 3.300 3.083 2.846 3.241 . 0 0 "[ ]" 3
2 1 4 THR O 1 8 VAL H 0.000 . 2.300 2.179 1.969 2.301 0.001 2 0 "[ ]" 3
3 1 5 ALA O 1 9 MET N 0.000 . 3.300 2.769 2.661 2.838 . 0 0 "[ ]" 3
4 1 5 ALA O 1 9 MET H 0.000 . 2.300 1.833 1.740 1.885 . 0 0 "[ ]" 3
5 1 6 ASP O 1 10 ALA N 0.000 . 3.300 3.038 2.965 3.096 . 0 0 "[ ]" 3
6 1 6 ASP O 1 10 ALA H 0.000 . 2.300 2.096 2.018 2.139 . 0 0 "[ ]" 3
7 1 7 GLN O 1 11 SER N 0.000 . 3.300 2.889 2.837 2.964 . 0 0 "[ ]" 3
8 1 7 GLN O 1 11 SER H 0.000 . 2.300 1.944 1.890 1.991 . 0 0 "[ ]" 3
9 1 8 VAL O 1 12 PHE N 0.000 . 3.300 2.679 2.654 2.720 . 0 0 "[ ]" 3
10 1 8 VAL O 1 12 PHE H 0.000 . 2.300 1.769 1.730 1.802 . 0 0 "[ ]" 3
11 1 9 MET O 1 13 LYS N 0.000 . 3.300 2.786 2.695 2.861 . 0 0 "[ ]" 3
12 1 9 MET O 1 13 LYS H 0.000 . 2.300 1.815 1.718 1.897 . 0 0 "[ ]" 3
13 1 10 ALA O 1 14 ILE N 0.000 . 3.300 2.920 2.840 3.050 . 0 0 "[ ]" 3
14 1 10 ALA O 1 14 ILE H 0.000 . 2.300 1.978 1.885 2.105 . 0 0 "[ ]" 3
15 1 11 SER O 1 15 LEU N 0.000 . 3.300 2.814 2.651 2.943 . 0 0 "[ ]" 3
16 1 11 SER O 1 15 LEU H 0.000 . 2.300 1.934 1.718 2.065 . 0 0 "[ ]" 3
17 1 22 ILE O 1 56 LEU H 0.000 . 2.300 2.020 1.902 2.104 . 0 0 "[ ]" 3
18 1 22 ILE H 1 56 LEU O 0.000 . 2.300 2.064 2.027 2.095 . 0 0 "[ ]" 3
19 1 23 THR O 1 27 LEU N 0.000 . 3.300 3.126 3.070 3.221 . 0 0 "[ ]" 3
20 1 23 THR O 1 27 LEU H 0.000 . 2.300 2.155 2.100 2.247 . 0 0 "[ ]" 3
21 1 24 MET O 1 28 ARG N 0.000 . 3.300 3.168 3.125 3.232 . 0 0 "[ ]" 3
22 1 24 MET O 1 28 ARG H 0.000 . 2.300 2.355 2.309 2.433 0.133 3 0 "[ ]" 3
23 1 25 ASP O 1 29 ARG N 0.000 . 3.300 2.853 2.812 2.922 . 0 0 "[ ]" 3
24 1 25 ASP O 1 29 ARG H 0.000 . 2.300 2.182 2.119 2.329 0.029 1 0 "[ ]" 3
25 1 34 ASP O 1 38 TYR N 0.000 . 3.300 3.265 3.174 3.364 0.064 3 0 "[ ]" 3
26 1 34 ASP O 1 38 TYR H 0.000 . 2.300 2.361 2.311 2.449 0.149 3 0 "[ ]" 3
27 1 35 GLN O 1 39 CYS N 0.000 . 3.300 2.760 2.743 2.779 . 0 0 "[ ]" 3
28 1 35 GLN O 1 39 CYS H 0.000 . 2.300 1.819 1.798 1.839 . 0 0 "[ ]" 3
29 1 36 ALA O 1 40 ILE N 0.000 . 3.300 2.734 2.691 2.788 . 0 0 "[ ]" 3
30 1 36 ALA O 1 40 ILE H 0.000 . 2.300 1.795 1.768 1.828 . 0 0 "[ ]" 3
31 1 37 GLU O 1 41 ALA N 0.000 . 3.300 3.078 2.969 3.166 . 0 0 "[ ]" 3
32 1 37 GLU O 1 41 ALA H 0.000 . 2.300 2.171 2.028 2.307 0.007 4 0 "[ ]" 3
33 1 60 SER O 1 64 ALA N 0.000 . 3.300 2.882 2.814 3.011 . 0 0 "[ ]" 3
34 1 60 SER O 1 64 ALA H 0.000 . 2.300 1.948 1.841 2.132 . 0 0 "[ ]" 3
35 1 61 PHE O 1 65 LEU N 0.000 . 3.300 2.888 2.863 2.920 . 0 0 "[ ]" 3
36 1 61 PHE O 1 65 LEU H 0.000 . 2.300 2.027 1.959 2.132 . 0 0 "[ ]" 3
37 1 62 SER O 1 66 TYR N 0.000 . 3.300 2.864 2.759 2.959 . 0 0 "[ ]" 3
38 1 62 SER O 1 66 TYR H 0.000 . 2.300 2.162 1.964 2.298 . 0 0 "[ ]" 3
39 2 2 LYS O 2 6 THR N 0.000 . 3.300 3.160 3.129 3.182 . 0 0 "[ ]" 3
40 2 2 LYS O 2 6 THR H 0.000 . 2.300 2.217 2.185 2.242 . 0 0 "[ ]" 3
41 2 3 PHE O 2 7 PHE N 0.000 . 3.300 3.002 2.758 3.195 . 0 0 "[ ]" 3
42 2 3 PHE O 2 7 PHE H 0.000 . 2.300 2.100 1.792 2.372 0.072 3 0 "[ ]" 3
43 2 4 TYR O 2 8 LEU N 0.000 . 3.300 3.132 3.034 3.207 . 0 0 "[ ]" 3
44 2 4 TYR O 2 8 LEU H 0.000 . 2.300 2.259 2.116 2.355 0.055 3 0 "[ ]" 3
45 2 5 ALA O 2 9 ILE N 0.000 . 3.300 3.182 3.119 3.225 . 0 0 "[ ]" 3
46 2 5 ALA O 2 9 ILE H 0.000 . 2.300 2.298 2.193 2.381 0.081 3 0 "[ ]" 3
47 2 6 THR O 2 10 GLN N 0.000 . 3.300 3.022 2.983 3.068 . 0 0 "[ ]" 3
48 2 6 THR O 2 10 GLN H 0.000 . 2.300 2.076 2.042 2.125 . 0 0 "[ ]" 3
49 2 7 PHE O 2 11 GLU N 0.000 . 3.300 2.907 2.662 3.042 . 0 0 "[ ]" 3
50 2 7 PHE O 2 11 GLU H 0.000 . 2.300 1.986 1.693 2.150 . 0 0 "[ ]" 3
51 2 8 LEU O 2 12 TYR N 0.000 . 3.300 3.012 2.939 3.107 . 0 0 "[ ]" 3
52 2 8 LEU O 2 12 TYR H 0.000 . 2.300 2.144 2.018 2.274 . 0 0 "[ ]" 3
53 2 9 ILE O 2 13 PHE N 0.000 . 3.300 3.116 3.019 3.276 . 0 0 "[ ]" 3
54 2 9 ILE O 2 13 PHE H 0.000 . 2.300 2.201 2.052 2.372 0.072 3 0 "[ ]" 3
55 2 10 GLN O 2 14 ARG N 0.000 . 3.300 3.023 2.778 3.170 . 0 0 "[ ]" 3
56 2 10 GLN O 2 14 ARG H 0.000 . 2.300 2.112 1.844 2.272 . 0 0 "[ ]" 3
57 2 11 GLU O 2 15 LYS N 0.000 . 3.300 2.860 2.767 2.998 . 0 0 "[ ]" 3
58 2 11 GLU O 2 15 LYS H 0.000 . 2.300 1.900 1.782 2.062 . 0 0 "[ ]" 3
59 2 12 TYR O 2 16 PHE N 0.000 . 3.300 2.819 2.721 2.909 . 0 0 "[ ]" 3
60 2 12 TYR O 2 16 PHE H 0.000 . 2.300 2.050 1.914 2.286 . 0 0 "[ ]" 3
61 2 13 PHE O 2 17 LYS N 0.000 . 3.300 3.271 3.229 3.303 0.003 2 0 "[ ]" 3
62 2 13 PHE O 2 17 LYS H 0.000 . 2.300 2.356 2.324 2.395 0.095 2 0 "[ ]" 3
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