NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
481748 |
1go1   |
5485 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1go1
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 26
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 7.037
_Distance_constraint_stats_list.Viol_max 6.836
_Distance_constraint_stats_list.Viol_rms 1.3531
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2707
_Distance_constraint_stats_list.Viol_average_violations_only 3.5186
_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 6 ALA 0.000 0.000 . 0 "[ ]"
1 7 PHE 0.000 0.000 . 0 "[ ]"
1 8 GLU 0.000 0.000 . 0 "[ ]"
1 9 LEU 0.000 0.000 . 0 "[ ]"
1 10 ARG 0.000 0.000 . 0 "[ ]"
1 11 LYS 0.000 0.000 . 0 "[ ]"
1 13 GLN 0.000 0.000 . 0 "[ ]"
1 14 ASP 0.000 0.000 . 0 "[ ]"
1 25 SER 6.836 6.836 1 1 [+]
1 26 ILE 0.201 0.201 1 0 "[ ]"
1 28 TYR 0.000 0.000 . 0 "[ ]"
1 29 ALA 0.000 0.000 . 0 "[ ]"
1 30 LYS 0.000 0.000 . 0 "[ ]"
1 37 ILE 6.836 6.836 1 1 [+]
1 38 ILE 0.000 0.000 . 0 "[ ]"
1 40 ALA 0.000 0.000 . 0 "[ ]"
1 47 ILE 0.000 0.000 . 0 "[ ]"
1 49 GLU 0.000 0.000 . 0 "[ ]"
1 51 ILE 0.201 0.201 1 0 "[ ]"
1 52 GLU 0.000 0.000 . 0 "[ ]"
1 53 TYR 0.000 0.000 . 0 "[ ]"
1 54 TYR 0.201 0.201 1 0 "[ ]"
1 55 ALA 6.836 6.836 1 1 [+]
1 56 ARG 0.000 0.000 . 0 "[ ]"
1 57 LEU 0.000 0.000 . 0 "[ ]"
1 58 SER 0.000 0.000 . 0 "[ ]"
1 59 GLY 0.000 0.000 . 0 "[ ]"
1 62 VAL 0.000 0.000 . 0 "[ ]"
1 64 GLU 0.000 0.000 . 0 "[ ]"
1 66 GLU 0.000 0.000 . 0 "[ ]"
1 67 GLY 0.000 0.000 . 0 "[ ]"
1 68 THR 0.000 0.000 . 0 "[ ]"
1 70 VAL 0.000 0.000 . 0 "[ ]"
1 72 LEU 0.000 0.000 . 0 "[ ]"
1 73 GLY 0.000 0.000 . 0 "[ ]"
1 82 VAL 0.000 0.000 . 0 "[ ]"
1 83 SER 0.000 0.000 . 0 "[ ]"
1 84 ALA 0.000 0.000 . 0 "[ ]"
1 87 VAL 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 29 ALA H 1 29 ALA HA 3.100 . 4.300 2.759 2.759 2.759 . 0 0 "[ ]" 1
2 1 37 ILE MD 1 38 ILE H 4.300 . 6.000 2.980 2.980 2.980 . 0 0 "[ ]" 1
3 1 25 SER HA 1 37 ILE MD 3.400 . 4.800 11.636 11.636 11.636 6.836 1 1 [+] 1
4 1 37 ILE HA 1 37 ILE MD 3.700 . 5.500 2.267 2.267 2.267 . 0 0 "[ ]" 1
5 1 38 ILE H 1 38 ILE MD 4.000 . 6.000 3.873 3.873 3.873 . 0 0 "[ ]" 1
6 1 38 ILE MG 1 40 ALA HA 3.600 . 5.200 4.380 4.380 4.380 . 0 0 "[ ]" 1
7 1 13 GLN H 1 13 GLN HA 3.100 . 4.300 2.757 2.757 2.757 . 0 0 "[ ]" 1
8 1 28 TYR H 1 28 TYR HA 2.700 . 3.600 2.728 2.728 2.728 . 0 0 "[ ]" 1
9 1 53 TYR H 1 53 TYR HA 2.900 . 4.000 2.747 2.747 2.747 . 0 0 "[ ]" 1
10 1 54 TYR HA 1 55 ALA H 2.600 . 3.500 2.762 2.762 2.762 . 0 0 "[ ]" 1
11 1 82 VAL HA 1 84 ALA H 3.500 . 5.100 2.174 2.174 2.174 . 0 0 "[ ]" 1
12 1 49 GLU HA 1 52 GLU H 3.300 . 4.600 3.796 3.796 3.796 . 0 0 "[ ]" 1
13 1 6 ALA HA 1 8 GLU H 3.800 . 5.600 4.459 4.459 4.459 . 0 0 "[ ]" 1
14 1 6 ALA H 1 7 PHE H 2.400 . 3.100 2.797 2.797 2.797 . 0 0 "[ ]" 1
15 1 66 GLU H 1 67 GLY H 3.500 . 5.000 3.676 3.676 3.676 . 0 0 "[ ]" 1
16 1 70 VAL HA 1 73 GLY H 3.200 . 4.500 3.110 3.110 3.110 . 0 0 "[ ]" 1
17 1 47 ILE HA 1 51 ILE H 3.700 . 5.400 3.808 3.808 3.808 . 0 0 "[ ]" 1
18 1 56 ARG HA 1 57 LEU H 2.400 . 3.100 2.727 2.727 2.727 . 0 0 "[ ]" 1
19 1 53 TYR H 1 56 ARG H 3.800 . 5.600 3.856 3.856 3.856 . 0 0 "[ ]" 1
20 1 55 ALA HA 1 56 ARG H 2.600 . 3.400 2.773 2.773 2.773 . 0 0 "[ ]" 1
21 1 56 ARG H 1 58 SER H 4.200 . 6.000 4.252 4.252 4.252 . 0 0 "[ ]" 1
22 1 6 ALA HA 1 10 ARG H 3.200 . 4.500 3.417 3.417 3.417 . 0 0 "[ ]" 1
23 1 7 PHE HA 1 10 ARG H 3.500 . 5.000 3.564 3.564 3.564 . 0 0 "[ ]" 1
24 1 53 TYR HA 1 54 TYR H 2.700 . 3.600 2.746 2.746 2.746 . 0 0 "[ ]" 1
25 1 53 TYR HA 1 54 TYR QD 2.600 . 3.500 2.651 2.651 2.651 . 0 0 "[ ]" 1
26 1 26 ILE HA 1 54 TYR QE 3.600 . 6.000 6.201 6.201 6.201 0.201 1 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 326
_Distance_constraint_stats_list.Viol_count 74
_Distance_constraint_stats_list.Viol_total 200.767
_Distance_constraint_stats_list.Viol_max 7.039
_Distance_constraint_stats_list.Viol_rms 1.5106
_Distance_constraint_stats_list.Viol_average_all_restraints 0.6158
_Distance_constraint_stats_list.Viol_average_violations_only 2.7131
_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 ASP 0.000 0.000 . 0 "[ ]"
1 5 PHE 0.000 0.000 . 0 "[ ]"
1 6 ALA 0.000 0.000 . 0 "[ ]"
1 7 PHE 0.279 0.279 1 0 "[ ]"
1 8 GLU 0.000 0.000 . 0 "[ ]"
1 9 LEU 0.000 0.000 . 0 "[ ]"
1 10 ARG 0.000 0.000 . 0 "[ ]"
1 11 LYS 0.000 0.000 . 0 "[ ]"
1 12 ALA 1.332 1.332 1 1 [+]
1 13 GLN 2.261 2.261 1 1 [+]
1 14 ASP 0.000 0.000 . 0 "[ ]"
1 15 THR 0.000 0.000 . 0 "[ ]"
1 16 GLY 0.000 0.000 . 0 "[ ]"
1 17 LYS 9.355 5.034 1 1 [+]
1 18 ILE 11.677 6.586 1 1 [+]
1 19 VAL 13.376 6.892 1 1 [+]
1 20 MET 3.134 3.134 1 1 [+]
1 21 GLY 12.205 4.676 1 1 [+]
1 22 ALA 0.000 0.000 . 0 "[ ]"
1 23 ARG 0.069 0.069 1 0 "[ ]"
1 24 LYS 0.000 0.000 . 0 "[ ]"
1 25 SER 0.000 0.000 . 0 "[ ]"
1 26 ILE 0.069 0.069 1 0 "[ ]"
1 27 GLN 0.000 0.000 . 0 "[ ]"
1 28 TYR 0.000 0.000 . 0 "[ ]"
1 29 ALA 7.006 7.006 1 1 [+]
1 30 LYS 13.962 6.154 1 1 [+]
1 31 MET 0.000 0.000 . 0 "[ ]"
1 32 GLY 0.000 0.000 . 0 "[ ]"
1 33 GLY 0.000 0.000 . 0 "[ ]"
1 34 ALA 0.000 0.000 . 0 "[ ]"
1 35 LYS 10.287 5.097 1 1 [+]
1 36 LEU 6.130 3.912 1 1 [+]
1 37 ILE 31.657 7.039 1 1 [+]
1 38 ILE 10.053 4.057 1 1 [+]
1 39 VAL 30.044 6.704 1 1 [+]
1 40 ALA 9.431 5.909 1 1 [+]
1 41 ARG 3.243 2.530 1 1 [+]
1 42 ASN 0.713 0.713 1 1 [+]
1 43 ALA 5.498 4.835 1 1 [+]
1 44 ARG 2.839 2.176 1 1 [+]
1 45 PRO 0.223 0.223 1 0 "[ ]"
1 46 ASP 0.000 0.000 . 0 "[ ]"
1 47 ILE 2.176 2.176 1 1 [+]
1 48 LYS 6.835 6.613 1 1 [+]
1 49 GLU 0.000 0.000 . 0 "[ ]"
1 50 ASP 0.000 0.000 . 0 "[ ]"
1 51 ILE 0.000 0.000 . 0 "[ ]"
1 52 GLU 0.000 0.000 . 0 "[ ]"
1 53 TYR 0.000 0.000 . 0 "[ ]"
1 54 TYR 14.925 6.154 1 1 [+]
1 55 ALA 0.000 0.000 . 0 "[ ]"
1 56 ARG 0.000 0.000 . 0 "[ ]"
1 57 LEU 0.000 0.000 . 0 "[ ]"
1 58 SER 0.000 0.000 . 0 "[ ]"
1 59 GLY 0.000 0.000 . 0 "[ ]"
1 60 ILE 0.000 0.000 . 0 "[ ]"
1 62 VAL 5.221 5.221 1 1 [+]
1 63 TYR 10.017 3.980 1 1 [+]
1 64 GLU 4.840 3.493 1 1 [+]
1 65 PHE 2.084 2.016 1 1 [+]
1 66 GLU 0.026 0.026 1 0 "[ ]"
1 67 GLY 2.555 2.530 1 1 [+]
1 68 THR 8.635 3.522 1 1 [+]
1 69 SER 1.148 0.888 1 1 [+]
1 70 VAL 0.888 0.888 1 1 [+]
1 71 GLU 3.287 3.287 1 1 [+]
1 72 LEU 2.086 1.826 1 1 [+]
1 73 GLY 6.458 4.472 1 1 [+]
1 74 THR 0.671 0.671 1 1 [+]
1 75 LEU 0.000 0.000 . 0 "[ ]"
1 76 LEU 8.936 4.913 1 1 [+]
1 77 GLY 0.000 0.000 . 0 "[ ]"
1 78 ARG 0.000 0.000 . 0 "[ ]"
1 80 HIS 0.036 0.036 1 0 "[ ]"
1 81 THR 0.036 0.036 1 0 "[ ]"
1 82 VAL 13.973 4.913 1 1 [+]
1 83 SER 7.074 5.909 1 1 [+]
1 84 ALA 12.313 6.704 1 1 [+]
1 85 LEU 13.110 4.676 1 1 [+]
1 86 ALA 24.871 7.039 1 1 [+]
1 87 VAL 18.125 6.586 1 1 [+]
1 88 VAL 23.727 5.097 1 1 [+]
1 89 ASP 6.630 4.321 1 1 [+]
1 90 PRO 3.091 3.091 1 1 [+]
1 92 GLU 0.713 0.713 1 1 [+]
1 93 SER 3.264 1.332 1 1 [+]
1 94 ARG 0.886 0.886 1 1 [+]
1 95 ILE 2.105 1.220 1 1 [+]
1 96 LEU 3.091 3.091 1 1 [+]
1 97 ALA 0.000 0.000 . 0 "[ ]"
1 98 LEU 0.000 0.000 . 0 "[ ]"
1 99 GLY 0.000 0.000 . 0 "[ ]"
1 100 GLY 0.000 0.000 . 0 "[ ]"
1 101 LYS 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 29 ALA HA 1 31 MET H 3.300 . 4.600 4.274 4.274 4.274 . 0 0 "[ ]" 2
2 1 39 VAL HA 1 84 ALA HA 2.400 . 3.100 9.804 9.804 9.804 6.704 1 1 [+] 2
3 1 86 ALA HA 1 87 VAL H 2.200 . 2.800 2.238 2.238 2.238 . 0 0 "[ ]" 2
4 1 4 ASP HA 1 5 PHE H 2.700 . 3.600 2.179 2.179 2.179 . 0 0 "[ ]" 2
5 1 46 ASP HA 1 49 GLU H 3.300 . 4.600 3.685 3.685 3.685 . 0 0 "[ ]" 2
6 1 18 ILE HA 1 88 VAL H 2.900 . 4.000 9.091 9.091 9.091 5.091 1 1 [+] 2
7 1 18 ILE HA 1 87 VAL HA 2.700 . 3.600 10.186 10.186 10.186 6.586 1 1 [+] 2
8 1 26 ILE HA 1 27 GLN H 3.400 . 4.900 3.556 3.556 3.556 . 0 0 "[ ]" 2
9 1 26 ILE H 1 26 ILE HA 2.900 . 4.000 2.852 2.852 2.852 . 0 0 "[ ]" 2
10 1 37 ILE HA 1 38 ILE H 2.300 . 2.900 2.244 2.244 2.244 . 0 0 "[ ]" 2
11 1 37 ILE HA 1 38 ILE MG 4.000 . 6.000 5.591 5.591 5.591 . 0 0 "[ ]" 2
12 1 37 ILE HA 1 86 ALA HA 2.400 . 3.100 10.139 10.139 10.139 7.039 1 1 [+] 2
13 1 37 ILE MD 1 86 ALA HA 4.300 . 6.000 9.750 9.750 9.750 3.750 1 1 [+] 2
14 1 29 ALA H 1 37 ILE MD 3.400 . 4.900 11.906 11.906 11.906 7.006 1 1 [+] 2
15 1 38 ILE HA 1 38 ILE HB 2.900 . 4.000 3.045 3.045 3.045 . 0 0 "[ ]" 2
16 1 38 ILE HA 1 39 VAL H 2.200 . 2.800 2.177 2.177 2.177 . 0 0 "[ ]" 2
17 1 38 ILE H 1 38 ILE HA 3.000 . 4.100 2.980 2.980 2.980 . 0 0 "[ ]" 2
18 1 38 ILE HB 1 38 ILE MD 2.200 . 2.800 2.405 2.405 2.405 . 0 0 "[ ]" 2
19 1 38 ILE HA 1 38 ILE MG 2.600 . 3.500 2.371 2.371 2.371 . 0 0 "[ ]" 2
20 1 38 ILE MG 1 39 VAL HA 3.600 . 5.200 4.102 4.102 4.102 . 0 0 "[ ]" 2
21 1 38 ILE MG 1 65 PHE HA 3.400 . 4.900 6.916 6.916 6.916 2.016 1 1 [+] 2
22 1 38 ILE MD 1 38 ILE MG 2.200 . 2.800 2.058 2.058 2.058 . 0 0 "[ ]" 2
23 1 38 ILE MG 1 39 VAL H 2.500 . 3.300 2.952 2.952 2.952 . 0 0 "[ ]" 2
24 1 38 ILE HB 1 38 ILE MG 2.200 . 2.800 2.138 2.138 2.138 . 0 0 "[ ]" 2
25 1 48 LYS HA 1 49 GLU H 3.500 . 5.000 3.603 3.603 3.603 . 0 0 "[ ]" 2
26 1 76 LEU HA 1 76 LEU QD . . 3.000 2.027 2.027 2.027 . 0 0 "[ ]" 2
27 1 76 LEU QD 1 76 LEU HG 2.100 . 2.600 1.881 1.881 1.881 . 0 0 "[ ]" 2
28 1 13 GLN QB 1 76 LEU QD 3.300 . 4.700 6.961 6.961 6.961 2.261 1 1 [+] 2
29 1 96 LEU HA 1 96 LEU MD1 3.800 . 5.600 2.244 2.244 2.244 . 0 0 "[ ]" 2
30 1 96 LEU H 1 96 LEU MD1 3.700 . 5.400 4.065 4.065 4.065 . 0 0 "[ ]" 2
31 1 90 PRO HA 1 96 LEU H 4.100 . 6.000 9.091 9.091 9.091 3.091 1 1 [+] 2
32 1 13 GLN HA 1 13 GLN HB3 2.800 . 3.800 2.497 2.497 2.497 . 0 0 "[ ]" 2
33 1 23 ARG HA 1 23 ARG HB2 2.600 . 3.400 2.567 2.567 2.567 . 0 0 "[ ]" 2
34 1 10 ARG HA 1 13 GLN QB 3.100 . 4.300 2.743 2.743 2.743 . 0 0 "[ ]" 2
35 1 40 ALA H 1 83 SER HA 3.500 . 5.000 10.909 10.909 10.909 5.909 1 1 [+] 2
36 1 19 VAL HA 1 19 VAL MG2 2.800 . 3.800 2.425 2.425 2.425 . 0 0 "[ ]" 2
37 1 19 VAL HA 1 19 VAL HB 2.900 . 4.000 3.046 3.046 3.046 . 0 0 "[ ]" 2
38 1 39 VAL HA 1 40 ALA H 2.400 . 3.100 2.200 2.200 2.200 . 0 0 "[ ]" 2
39 1 39 VAL HA 1 39 VAL HB 2.700 . 3.600 3.044 3.044 3.044 . 0 0 "[ ]" 2
40 1 39 VAL MG2 1 64 GLU HA 2.600 . 3.500 4.847 4.847 4.847 1.347 1 1 [+] 2
41 1 39 VAL HB 1 39 VAL MG2 2.200 . 2.800 2.139 2.139 2.139 . 0 0 "[ ]" 2
42 1 39 VAL MG2 1 48 LYS HA 3.400 . 4.900 11.513 11.513 11.513 6.613 1 1 [+] 2
43 1 39 VAL HA 1 39 VAL MG2 3.100 . 4.300 2.418 2.418 2.418 . 0 0 "[ ]" 2
44 1 39 VAL H 1 39 VAL MG2 2.400 . 3.100 3.879 3.879 3.879 0.779 1 1 [+] 2
45 1 82 VAL HA 1 82 VAL MG2 2.500 . 3.300 2.348 2.348 2.348 . 0 0 "[ ]" 2
46 1 82 VAL H 1 82 VAL MG2 2.800 . 3.700 2.496 2.496 2.496 . 0 0 "[ ]" 2
47 1 82 VAL HB 1 82 VAL MG2 2.200 . 2.800 2.136 2.136 2.136 . 0 0 "[ ]" 2
48 1 87 VAL HA 1 88 VAL H 2.300 . 2.900 2.173 2.173 2.173 . 0 0 "[ ]" 2
49 1 88 VAL HA 1 88 VAL QG 2.600 . 3.300 2.149 2.149 2.149 . 0 0 "[ ]" 2
50 1 88 VAL HB 1 88 VAL QG 2.100 . 2.700 1.897 1.897 1.897 . 0 0 "[ ]" 2
51 1 88 VAL MG1 1 88 VAL MG2 2.200 . 2.800 2.094 2.094 2.094 . 0 0 "[ ]" 2
52 1 88 VAL H 1 88 VAL QG 2.700 . 3.600 2.228 2.228 2.228 . 0 0 "[ ]" 2
53 1 19 VAL H 1 88 VAL QG 3.300 . 4.700 5.073 5.073 5.073 0.373 1 0 "[ ]" 2
54 1 87 VAL HA 1 88 VAL QG 3.700 . 5.400 3.655 3.655 3.655 . 0 0 "[ ]" 2
55 1 28 TYR HA 1 29 ALA H 2.900 . 3.900 3.589 3.589 3.589 . 0 0 "[ ]" 2
56 1 12 ALA H 1 12 ALA HA 2.800 . 3.800 2.879 2.879 2.879 . 0 0 "[ ]" 2
57 1 11 LYS H 1 12 ALA H 2.700 . 3.600 2.722 2.722 2.722 . 0 0 "[ ]" 2
58 1 12 ALA H 1 13 GLN H 2.700 . 3.600 2.610 2.610 2.610 . 0 0 "[ ]" 2
59 1 9 LEU HA 1 12 ALA H 2.800 . 3.800 3.742 3.742 3.742 . 0 0 "[ ]" 2
60 1 22 ALA H 1 23 ARG H 3.600 . 5.200 4.131 4.131 4.131 . 0 0 "[ ]" 2
61 1 29 ALA H 1 29 ALA HA 2.700 . 3.600 2.875 2.875 2.875 . 0 0 "[ ]" 2
62 1 26 ILE HA 1 29 ALA H 3.100 . 4.300 3.695 3.695 3.695 . 0 0 "[ ]" 2
63 1 27 GLN H 1 29 ALA H 3.900 . 5.800 4.171 4.171 4.171 . 0 0 "[ ]" 2
64 1 33 GLY H 1 34 ALA H 2.700 . 3.600 2.506 2.506 2.506 . 0 0 "[ ]" 2
65 1 33 GLY QA 1 34 ALA H 3.100 . 4.300 2.591 2.591 2.591 . 0 0 "[ ]" 2
66 1 5 PHE H 1 6 ALA H 2.900 . 4.000 2.871 2.871 2.871 . 0 0 "[ ]" 2
67 1 6 ALA H 1 6 ALA HA 2.700 . 3.600 2.253 2.253 2.253 . 0 0 "[ ]" 2
68 1 39 VAL HB 1 43 ALA H 4.400 . 6.000 10.835 10.835 10.835 4.835 1 1 [+] 2
69 1 43 ALA H 1 44 ARG H 4.900 . 6.000 2.664 2.664 2.664 . 0 0 "[ ]" 2
70 1 41 ARG HA 1 43 ALA H 3.400 . 4.900 4.013 4.013 4.013 . 0 0 "[ ]" 2
71 1 43 ALA H 1 43 ALA HA 2.800 . 3.700 2.906 2.906 2.906 . 0 0 "[ ]" 2
72 1 42 ASN H 1 43 ALA H 2.600 . 3.400 2.776 2.776 2.776 . 0 0 "[ ]" 2
73 1 42 ASN HA 1 43 ALA H 3.200 . 4.500 3.533 3.533 3.533 . 0 0 "[ ]" 2
74 1 51 ILE HA 1 55 ALA H 3.800 . 5.600 3.905 3.905 3.905 . 0 0 "[ ]" 2
75 1 52 GLU HA 1 55 ALA H 3.500 . 5.000 3.817 3.817 3.817 . 0 0 "[ ]" 2
76 1 55 ALA H 1 56 ARG H 2.600 . 3.400 2.657 2.657 2.657 . 0 0 "[ ]" 2
77 1 54 TYR H 1 55 ALA H 2.500 . 3.300 2.742 2.742 2.742 . 0 0 "[ ]" 2
78 1 84 ALA H 1 84 ALA HA 2.800 . 3.800 2.923 2.923 2.923 . 0 0 "[ ]" 2
79 1 21 GLY H 1 84 ALA H 3.700 . 5.400 9.058 9.058 9.058 3.658 1 1 [+] 2
80 1 83 SER H 1 84 ALA H 2.500 . 3.300 4.465 4.465 4.465 1.165 1 1 [+] 2
81 1 20 MET HA 1 86 ALA H 3.700 . 5.400 8.534 8.534 8.534 3.134 1 1 [+] 2
82 1 86 ALA H 1 86 ALA HA 3.000 . 4.200 2.946 2.946 2.946 . 0 0 "[ ]" 2
83 1 85 LEU HA 1 86 ALA H 2.400 . 3.100 2.301 2.301 2.301 . 0 0 "[ ]" 2
84 1 96 LEU HA 1 97 ALA H 3.000 . 4.100 3.539 3.539 3.539 . 0 0 "[ ]" 2
85 1 97 ALA H 1 97 ALA HA 2.800 . 3.800 2.844 2.844 2.844 . 0 0 "[ ]" 2
86 1 97 ALA H 1 98 LEU H 2.600 . 3.500 2.759 2.759 2.759 . 0 0 "[ ]" 2
87 1 96 LEU H 1 97 ALA H 2.500 . 3.300 2.593 2.593 2.593 . 0 0 "[ ]" 2
88 1 95 ILE HA 1 97 ALA H 3.400 . 4.800 3.496 3.496 3.496 . 0 0 "[ ]" 2
89 1 13 GLN HA 1 14 ASP H 3.600 . 5.200 3.581 3.581 3.581 . 0 0 "[ ]" 2
90 1 14 ASP H 1 15 THR H 2.800 . 3.800 2.569 2.569 2.569 . 0 0 "[ ]" 2
91 1 11 LYS HA 1 14 ASP H 3.000 . 4.200 3.494 3.494 3.494 . 0 0 "[ ]" 2
92 1 14 ASP H 1 14 ASP HA 2.900 . 3.900 2.890 2.890 2.890 . 0 0 "[ ]" 2
93 1 13 GLN QB 1 14 ASP H 2.700 . 3.600 2.759 2.759 2.759 . 0 0 "[ ]" 2
94 1 12 ALA H 1 14 ASP H 4.200 . 6.000 4.159 4.159 4.159 . 0 0 "[ ]" 2
95 1 10 ARG HA 1 14 ASP H 3.800 . 5.600 4.122 4.122 4.122 . 0 0 "[ ]" 2
96 1 13 GLN HB3 1 14 ASP H 3.000 . 4.100 3.984 3.984 3.984 . 0 0 "[ ]" 2
97 1 49 GLU H 1 50 ASP H 2.600 . 3.500 2.744 2.744 2.744 . 0 0 "[ ]" 2
98 1 50 ASP H 1 51 ILE H 2.600 . 3.400 2.717 2.717 2.717 . 0 0 "[ ]" 2
99 1 50 ASP H 1 50 ASP HA 2.900 . 4.000 2.855 2.855 2.855 . 0 0 "[ ]" 2
100 1 89 ASP H 1 89 ASP HA 3.000 . 4.100 2.902 2.902 2.902 . 0 0 "[ ]" 2
101 1 88 VAL QG 1 89 ASP H 3.700 . 5.400 3.115 3.115 3.115 . 0 0 "[ ]" 2
102 1 87 VAL HA 1 89 ASP H 4.100 . 6.000 5.588 5.588 5.588 . 0 0 "[ ]" 2
103 1 17 LYS H 1 89 ASP H 2.900 . 4.000 8.321 8.321 8.321 4.321 1 1 [+] 2
104 1 88 VAL H 1 89 ASP H 2.500 . 3.300 4.334 4.334 4.334 1.034 1 1 [+] 2
105 1 88 VAL HB 1 89 ASP H 2.400 . 3.100 4.376 4.376 4.376 1.276 1 1 [+] 2
106 1 88 VAL HA 1 89 ASP H 3.600 . 5.200 2.194 2.194 2.194 . 0 0 "[ ]" 2
107 1 49 GLU H 1 49 GLU HA 2.500 . 3.300 2.848 2.848 2.848 . 0 0 "[ ]" 2
108 1 48 LYS H 1 49 GLU H 2.700 . 3.600 2.607 2.607 2.607 . 0 0 "[ ]" 2
109 1 52 GLU H 1 52 GLU HA 2.500 . 3.300 2.856 2.856 2.856 . 0 0 "[ ]" 2
110 1 51 ILE HA 1 52 GLU H 3.500 . 5.000 3.608 3.608 3.608 . 0 0 "[ ]" 2
111 1 7 PHE HA 1 8 GLU H 3.600 . 5.200 3.606 3.606 3.606 . 0 0 "[ ]" 2
112 1 8 GLU H 1 9 LEU H 2.700 . 3.600 2.715 2.715 2.715 . 0 0 "[ ]" 2
113 1 8 GLU H 1 8 GLU HA 3.000 . 4.100 2.832 2.832 2.832 . 0 0 "[ ]" 2
114 1 7 PHE QB 1 8 GLU H 2.800 . 3.800 3.239 3.239 3.239 . 0 0 "[ ]" 2
115 1 63 TYR HA 1 64 GLU H 2.200 . 2.800 2.241 2.241 2.241 . 0 0 "[ ]" 2
116 1 64 GLU H 1 64 GLU HA 3.000 . 4.100 2.962 2.962 2.962 . 0 0 "[ ]" 2
117 1 64 GLU H 1 65 PHE H 4.500 . 6.000 4.257 4.257 4.257 . 0 0 "[ ]" 2
118 1 66 GLU H 1 66 GLU HA 2.900 . 3.900 2.852 2.852 2.852 . 0 0 "[ ]" 2
119 1 66 GLU H 1 67 GLY H 3.300 . 4.600 4.626 4.626 4.626 0.026 1 0 "[ ]" 2
120 1 40 ALA HA 1 66 GLU H 5.000 . 6.000 4.823 4.823 4.823 . 0 0 "[ ]" 2
121 1 65 PHE HA 1 66 GLU H 2.200 . 2.800 2.178 2.178 2.178 . 0 0 "[ ]" 2
122 1 71 GLU H 1 71 GLU HA 2.900 . 4.000 2.866 2.866 2.866 . 0 0 "[ ]" 2
123 1 71 GLU H 1 72 LEU H 2.700 . 3.600 2.663 2.663 2.663 . 0 0 "[ ]" 2
124 1 70 VAL HA 1 71 GLU H 3.800 . 5.600 3.540 3.540 3.540 . 0 0 "[ ]" 2
125 1 6 ALA HA 1 7 PHE H 3.400 . 4.800 3.616 3.616 3.616 . 0 0 "[ ]" 2
126 1 7 PHE H 1 7 PHE QB 2.500 . 3.300 2.505 2.505 2.505 . 0 0 "[ ]" 2
127 1 7 PHE H 1 7 PHE HB2 2.500 . 3.300 3.579 3.579 3.579 0.279 1 0 "[ ]" 2
128 1 7 PHE H 1 7 PHE HA 2.800 . 3.800 2.782 2.782 2.782 . 0 0 "[ ]" 2
129 1 64 GLU HA 1 65 PHE H 2.200 . 2.800 2.153 2.153 2.153 . 0 0 "[ ]" 2
130 1 39 VAL MG2 1 65 PHE H 3.400 . 4.900 4.968 4.968 4.968 0.068 1 0 "[ ]" 2
131 1 65 PHE H 1 65 PHE HA 2.900 . 3.900 2.892 2.892 2.892 . 0 0 "[ ]" 2
132 1 12 ALA HA 1 16 GLY H 3.100 . 4.300 3.702 3.702 3.702 . 0 0 "[ ]" 2
133 1 13 GLN HA 1 16 GLY H 3.600 . 5.200 3.984 3.984 3.984 . 0 0 "[ ]" 2
134 1 14 ASP H 1 16 GLY H 3.900 . 5.800 4.357 4.357 4.357 . 0 0 "[ ]" 2
135 1 15 THR HA 1 16 GLY H 3.600 . 5.200 3.616 3.616 3.616 . 0 0 "[ ]" 2
136 1 20 MET HA 1 21 GLY H 2.200 . 2.800 2.244 2.244 2.244 . 0 0 "[ ]" 2
137 1 21 GLY H 1 85 LEU QB 3.300 . 4.700 8.570 8.570 8.570 3.870 1 1 [+] 2
138 1 21 GLY H 1 85 LEU HA 3.100 . 4.300 8.976 8.976 8.976 4.676 1 1 [+] 2
139 1 31 MET H 1 32 GLY H 2.500 . 3.300 2.861 2.861 2.861 . 0 0 "[ ]" 2
140 1 32 GLY H 1 33 GLY H 3.200 . 4.500 2.586 2.586 2.586 . 0 0 "[ ]" 2
141 1 33 GLY H 1 33 GLY QA 2.600 . 3.400 2.271 2.271 2.271 . 0 0 "[ ]" 2
142 1 59 GLY H 1 60 ILE H 2.500 . 3.300 2.636 2.636 2.636 . 0 0 "[ ]" 2
143 1 66 GLU HA 1 67 GLY H 3.300 . 4.700 2.202 2.202 2.202 . 0 0 "[ ]" 2
144 1 73 GLY H 1 82 VAL HB 3.300 . 4.700 6.660 6.660 6.660 1.960 1 1 [+] 2
145 1 73 GLY H 1 82 VAL H 3.100 . 4.300 8.772 8.772 8.772 4.472 1 1 [+] 2
146 1 73 GLY H 1 74 THR H 2.800 . 3.800 2.722 2.722 2.722 . 0 0 "[ ]" 2
147 1 73 GLY H 1 82 VAL MG2 4.000 . 6.000 6.025 6.025 6.025 0.025 1 0 "[ ]" 2
148 1 72 LEU H 1 73 GLY H 2.800 . 3.800 2.674 2.674 2.674 . 0 0 "[ ]" 2
149 1 76 LEU HA 1 77 GLY H 3.400 . 4.800 3.594 3.594 3.594 . 0 0 "[ ]" 2
150 1 76 LEU H 1 77 GLY H 2.600 . 3.500 2.693 2.693 2.693 . 0 0 "[ ]" 2
151 1 77 GLY H 1 78 ARG H 2.600 . 3.400 2.671 2.671 2.671 . 0 0 "[ ]" 2
152 1 98 LEU HB3 1 99 GLY H 4.200 . 6.000 4.138 4.138 4.138 . 0 0 "[ ]" 2
153 1 98 LEU QB 1 99 GLY H 3.200 . 4.500 3.092 3.092 3.092 . 0 0 "[ ]" 2
154 1 100 GLY H 1 101 LYS H 3.900 . 5.800 2.215 2.215 2.215 . 0 0 "[ ]" 2
155 1 100 GLY H 1 100 GLY QA 2.500 . 3.300 2.514 2.514 2.514 . 0 0 "[ ]" 2
156 1 18 ILE H 1 18 ILE HA 3.000 . 4.100 2.939 2.939 2.939 . 0 0 "[ ]" 2
157 1 23 ARG HA 1 26 ILE H 2.800 . 3.800 3.869 3.869 3.869 0.069 1 0 "[ ]" 2
158 1 36 LEU HA 1 37 ILE H 2.200 . 2.800 3.613 3.613 3.613 0.813 1 1 [+] 2
159 1 37 ILE H 1 62 VAL HA 2.400 . 3.100 8.321 8.321 8.321 5.221 1 1 [+] 2
160 1 38 ILE H 1 38 ILE HB 2.400 . 3.100 2.715 2.715 2.715 . 0 0 "[ ]" 2
161 1 37 ILE MD 1 38 ILE H 4.400 . 6.000 2.980 2.980 2.980 . 0 0 "[ ]" 2
162 1 38 ILE H 1 86 ALA HA 3.300 . 4.700 8.757 8.757 8.757 4.057 1 1 [+] 2
163 1 46 ASP HA 1 47 ILE H 3.500 . 5.100 3.608 3.608 3.608 . 0 0 "[ ]" 2
164 1 47 ILE H 1 49 GLU H 4.000 . 6.000 4.385 4.385 4.385 . 0 0 "[ ]" 2
165 1 44 ARG QB 1 47 ILE H 3.200 . 4.500 6.676 6.676 6.676 2.176 1 1 [+] 2
166 1 47 ILE H 1 47 ILE HA 2.800 . 3.800 2.854 2.854 2.854 . 0 0 "[ ]" 2
167 1 47 ILE H 1 48 LYS H 2.400 . 3.100 2.694 2.694 2.694 . 0 0 "[ ]" 2
168 1 50 ASP HA 1 51 ILE H 3.700 . 5.400 3.582 3.582 3.582 . 0 0 "[ ]" 2
169 1 51 ILE H 1 51 ILE HA 2.900 . 3.900 2.869 2.869 2.869 . 0 0 "[ ]" 2
170 1 94 ARG HA 1 95 ILE H 2.900 . 3.900 2.279 2.279 2.279 . 0 0 "[ ]" 2
171 1 93 SER HA 1 95 ILE H 3.600 . 5.200 6.420 6.420 6.420 1.220 1 1 [+] 2
172 1 95 ILE H 1 96 LEU H 2.800 . 3.800 3.381 3.381 3.381 . 0 0 "[ ]" 2
173 1 94 ARG H 1 95 ILE H 2.800 . 3.800 4.686 4.686 4.686 0.886 1 1 [+] 2
174 1 95 ILE H 1 95 ILE HA 2.600 . 3.400 2.953 2.953 2.953 . 0 0 "[ ]" 2
175 1 17 LYS H 1 88 VAL HB 3.200 . 4.500 9.534 9.534 9.534 5.034 1 1 [+] 2
176 1 12 ALA HA 1 17 LYS H 4.500 . 6.000 5.612 5.612 5.612 . 0 0 "[ ]" 2
177 1 16 GLY H 1 17 LYS H 3.700 . 5.400 2.622 2.622 2.622 . 0 0 "[ ]" 2
178 1 23 ARG HA 1 24 LYS H 3.400 . 4.800 3.590 3.590 3.590 . 0 0 "[ ]" 2
179 1 24 LYS H 1 25 SER H 2.700 . 3.600 2.647 2.647 2.647 . 0 0 "[ ]" 2
180 1 24 LYS H 1 24 LYS HA 2.700 . 3.600 2.867 2.867 2.867 . 0 0 "[ ]" 2
181 1 23 ARG QB 1 24 LYS H 2.800 . 3.800 3.244 3.244 3.244 . 0 0 "[ ]" 2
182 1 30 LYS H 1 30 LYS HA 2.500 . 3.300 2.882 2.882 2.882 . 0 0 "[ ]" 2
183 1 30 LYS H 1 30 LYS QB 2.600 . 3.300 2.606 2.606 2.606 . 0 0 "[ ]" 2
184 1 35 LYS H 1 88 VAL QG 4.200 . 6.000 7.403 7.403 7.403 1.403 1 1 [+] 2
185 1 35 LYS H 1 88 VAL HA 2.700 . 3.600 8.697 8.697 8.697 5.097 1 1 [+] 2
186 1 35 LYS H 1 35 LYS HB3 3.100 . 4.300 3.378 3.378 3.378 . 0 0 "[ ]" 2
187 1 35 LYS H 1 35 LYS HA 2.900 . 4.000 2.946 2.946 2.946 . 0 0 "[ ]" 2
188 1 35 LYS H 1 35 LYS QB 2.900 . 3.900 2.644 2.644 2.644 . 0 0 "[ ]" 2
189 1 35 LYS H 1 88 VAL HB 4.500 . 6.000 8.382 8.382 8.382 2.382 1 1 [+] 2
190 1 47 ILE HA 1 48 LYS H 3.400 . 4.900 3.550 3.550 3.550 . 0 0 "[ ]" 2
191 1 45 PRO HA 1 48 LYS H 3.200 . 4.500 4.723 4.723 4.723 0.223 1 0 "[ ]" 2
192 1 48 LYS H 1 48 LYS HA 2.800 . 3.700 2.885 2.885 2.885 . 0 0 "[ ]" 2
193 1 11 LYS H 1 13 GLN H 4.000 . 6.000 4.165 4.165 4.165 . 0 0 "[ ]" 2
194 1 9 LEU HA 1 11 LYS H 3.700 . 5.400 4.834 4.834 4.834 . 0 0 "[ ]" 2
195 1 10 ARG HA 1 11 LYS H 3.400 . 4.900 3.625 3.625 3.625 . 0 0 "[ ]" 2
196 1 11 LYS H 1 11 LYS HA 2.700 . 3.600 2.858 2.858 2.858 . 0 0 "[ ]" 2
197 1 8 GLU HA 1 11 LYS H 3.200 . 4.500 3.731 3.731 3.731 . 0 0 "[ ]" 2
198 1 100 GLY QA 1 101 LYS H 2.900 . 3.900 2.751 2.751 2.751 . 0 0 "[ ]" 2
199 1 35 LYS H 1 36 LEU H 2.300 . 3.000 4.405 4.405 4.405 1.405 1 1 [+] 2
200 1 36 LEU H 1 87 VAL H 3.100 . 4.300 8.212 8.212 8.212 3.912 1 1 [+] 2
201 1 36 LEU H 1 36 LEU HA 2.900 . 4.000 2.918 2.918 2.918 . 0 0 "[ ]" 2
202 1 57 LEU H 1 58 SER H 2.700 . 3.600 2.863 2.863 2.863 . 0 0 "[ ]" 2
203 1 56 ARG H 1 57 LEU H 2.500 . 3.300 2.562 2.562 2.562 . 0 0 "[ ]" 2
204 1 9 LEU H 1 9 LEU HA 2.700 . 3.600 2.843 2.843 2.843 . 0 0 "[ ]" 2
205 1 8 GLU HA 1 9 LEU H 3.600 . 5.200 3.567 3.567 3.567 . 0 0 "[ ]" 2
206 1 9 LEU H 1 10 ARG H 2.800 . 3.700 2.744 2.744 2.744 . 0 0 "[ ]" 2
207 1 7 PHE HA 1 9 LEU H 4.400 . 6.000 4.503 4.503 4.503 . 0 0 "[ ]" 2
208 1 69 SER HA 1 72 LEU H 3.300 . 4.600 4.860 4.860 4.860 0.260 1 0 "[ ]" 2
209 1 71 GLU HA 1 72 LEU H 3.700 . 5.400 3.609 3.609 3.609 . 0 0 "[ ]" 2
210 1 72 LEU H 1 72 LEU HA 2.700 . 3.600 2.858 2.858 2.858 . 0 0 "[ ]" 2
211 1 72 LEU HA 1 75 LEU H 3.200 . 4.400 3.621 3.621 3.621 . 0 0 "[ ]" 2
212 1 75 LEU H 1 76 LEU H 2.700 . 3.600 2.698 2.698 2.698 . 0 0 "[ ]" 2
213 1 76 LEU H 1 76 LEU QD 4.000 . 5.800 3.733 3.733 3.733 . 0 0 "[ ]" 2
214 1 75 LEU HA 1 76 LEU H 3.400 . 4.900 3.565 3.565 3.565 . 0 0 "[ ]" 2
215 1 76 LEU H 1 76 LEU HA 2.900 . 3.900 2.850 2.850 2.850 . 0 0 "[ ]" 2
216 1 76 LEU H 1 82 VAL MG2 4.400 . 6.000 7.761 7.761 7.761 1.761 1 1 [+] 2
217 1 85 LEU H 1 85 LEU HA 2.900 . 3.900 2.922 2.922 2.922 . 0 0 "[ ]" 2
218 1 84 ALA HA 1 85 LEU H 2.200 . 2.800 3.587 3.587 3.587 0.787 1 1 [+] 2
219 1 39 VAL HA 1 85 LEU H 3.500 . 5.000 8.776 8.776 8.776 3.776 1 1 [+] 2
220 1 94 ARG HA 1 96 LEU H 3.300 . 4.600 4.506 4.506 4.506 . 0 0 "[ ]" 2
221 1 95 ILE HA 1 96 LEU H 3.600 . 5.200 2.632 2.632 2.632 . 0 0 "[ ]" 2
222 1 96 LEU H 1 96 LEU HA 2.700 . 3.600 2.863 2.863 2.863 . 0 0 "[ ]" 2
223 1 98 LEU H 1 98 LEU QB 2.300 . 2.900 2.510 2.510 2.510 . 0 0 "[ ]" 2
224 1 98 LEU H 1 99 GLY H 2.800 . 3.800 2.642 2.642 2.642 . 0 0 "[ ]" 2
225 1 98 LEU H 1 98 LEU HB3 3.700 . 5.400 3.637 3.637 3.637 . 0 0 "[ ]" 2
226 1 98 LEU H 1 98 LEU HA 2.700 . 3.600 2.874 2.874 2.874 . 0 0 "[ ]" 2
227 1 97 ALA HA 1 98 LEU H 3.700 . 5.400 3.522 3.522 3.522 . 0 0 "[ ]" 2
228 1 19 VAL HA 1 20 MET H 2.200 . 2.800 2.194 2.194 2.194 . 0 0 "[ ]" 2
229 1 19 VAL HB 1 20 MET H 3.700 . 5.400 4.212 4.212 4.212 . 0 0 "[ ]" 2
230 1 19 VAL MG2 1 20 MET H 4.500 . 6.000 2.790 2.790 2.790 . 0 0 "[ ]" 2
231 1 30 LYS H 1 31 MET H 2.700 . 3.600 2.548 2.548 2.548 . 0 0 "[ ]" 2
232 1 28 TYR HA 1 31 MET H 3.300 . 4.700 3.484 3.484 3.484 . 0 0 "[ ]" 2
233 1 30 LYS QB 1 31 MET H 2.700 . 3.600 3.598 3.598 3.598 . 0 0 "[ ]" 2
234 1 31 MET H 1 31 MET HA 2.900 . 3.900 2.839 2.839 2.839 . 0 0 "[ ]" 2
235 1 41 ARG HA 1 42 ASN H 3.400 . 4.900 2.216 2.216 2.216 . 0 0 "[ ]" 2
236 1 41 ARG H 1 42 ASN H 2.900 . 3.900 4.613 4.613 4.613 0.713 1 1 [+] 2
237 1 42 ASN H 1 42 ASN HA 3.000 . 4.100 2.828 2.828 2.828 . 0 0 "[ ]" 2
238 1 41 ARG QB 1 42 ASN H 3.500 . 5.000 3.764 3.764 3.764 . 0 0 "[ ]" 2
239 1 13 GLN H 1 13 GLN QB 2.500 . 3.300 2.308 2.308 2.308 . 0 0 "[ ]" 2
240 1 13 GLN H 1 13 GLN HA 2.800 . 3.800 2.866 2.866 2.866 . 0 0 "[ ]" 2
241 1 10 ARG HA 1 13 GLN H 2.900 . 3.900 3.514 3.514 3.514 . 0 0 "[ ]" 2
242 1 24 LYS HA 1 27 GLN H 2.900 . 3.900 3.642 3.642 3.642 . 0 0 "[ ]" 2
243 1 27 GLN H 1 27 GLN HA 2.700 . 3.600 2.885 2.885 2.885 . 0 0 "[ ]" 2
244 1 25 SER H 1 27 GLN H 4.100 . 6.000 4.260 4.260 4.260 . 0 0 "[ ]" 2
245 1 27 GLN H 1 28 TYR H 2.500 . 3.300 2.573 2.573 2.573 . 0 0 "[ ]" 2
246 1 26 ILE H 1 27 GLN H 2.600 . 3.500 2.684 2.684 2.684 . 0 0 "[ ]" 2
247 1 23 ARG H 1 24 LYS H 2.700 . 3.600 2.659 2.659 2.659 . 0 0 "[ ]" 2
248 1 23 ARG H 1 23 ARG HA 2.700 . 3.600 2.878 2.878 2.878 . 0 0 "[ ]" 2
249 1 40 ALA H 1 41 ARG H 4.400 . 6.000 4.489 4.489 4.489 . 0 0 "[ ]" 2
250 1 41 ARG H 1 67 GLY H 4.000 . 6.000 8.530 8.530 8.530 2.530 1 1 [+] 2
251 1 40 ALA HA 1 41 ARG H 2.100 . 2.700 2.229 2.229 2.229 . 0 0 "[ ]" 2
252 1 41 ARG H 1 41 ARG HA 2.600 . 3.500 2.894 2.894 2.894 . 0 0 "[ ]" 2
253 1 44 ARG H 1 44 ARG QB 2.900 . 3.400 2.451 2.451 2.451 . 0 0 "[ ]" 2
254 1 43 ALA HA 1 44 ARG H 2.100 . 2.700 3.362 3.362 3.362 0.662 1 1 [+] 2
255 1 44 ARG H 1 44 ARG HA 2.600 . 3.500 2.875 2.875 2.875 . 0 0 "[ ]" 2
256 1 56 ARG H 1 56 ARG QB 2.400 . 3.100 2.503 2.503 2.503 . 0 0 "[ ]" 2
257 1 52 GLU HA 1 56 ARG H 3.700 . 5.400 3.927 3.927 3.927 . 0 0 "[ ]" 2
258 1 76 LEU HA 1 78 ARG H 4.300 . 6.000 4.233 4.233 4.233 . 0 0 "[ ]" 2
259 1 10 ARG H 1 11 LYS H 2.500 . 3.300 2.767 2.767 2.767 . 0 0 "[ ]" 2
260 1 10 ARG H 1 10 ARG HA 2.800 . 3.800 2.862 2.862 2.862 . 0 0 "[ ]" 2
261 1 23 ARG QB 1 25 SER H 2.900 . 6.000 5.141 5.141 5.141 . 0 0 "[ ]" 2
262 1 25 SER H 1 26 ILE H 2.700 . 3.600 2.666 2.666 2.666 . 0 0 "[ ]" 2
263 1 25 SER H 1 25 SER HA 2.600 . 3.400 2.862 2.862 2.862 . 0 0 "[ ]" 2
264 1 58 SER H 1 58 SER HA 3.000 . 4.100 2.860 2.860 2.860 . 0 0 "[ ]" 2
265 1 69 SER H 1 70 VAL H 2.700 . 3.600 4.488 4.488 4.488 0.888 1 1 [+] 2
266 1 69 SER H 1 71 GLU H 3.600 . 5.200 4.900 4.900 4.900 . 0 0 "[ ]" 2
267 1 82 VAL MG2 1 83 SER H 4.600 . 6.000 4.099 4.099 4.099 . 0 0 "[ ]" 2
268 1 82 VAL HA 1 83 SER H 2.200 . 2.800 2.197 2.197 2.197 . 0 0 "[ ]" 2
269 1 82 VAL HB 1 83 SER H 4.100 . 6.000 3.621 3.621 3.621 . 0 0 "[ ]" 2
270 1 82 VAL H 1 83 SER H 4.600 . 6.000 4.465 4.465 4.465 . 0 0 "[ ]" 2
271 1 93 SER H 1 94 ARG HA 4.100 . 6.000 5.085 5.085 5.085 . 0 0 "[ ]" 2
272 1 12 ALA HA 1 93 SER H 3.500 . 5.100 6.432 6.432 6.432 1.332 1 1 [+] 2
273 1 93 SER H 1 93 SER HA 2.800 . 3.800 2.913 2.913 2.913 . 0 0 "[ ]" 2
274 1 92 GLU H 1 93 SER H 2.800 . 3.800 4.513 4.513 4.513 0.713 1 1 [+] 2
275 1 12 ALA HA 1 15 THR H 3.600 . 5.200 3.614 3.614 3.614 . 0 0 "[ ]" 2
276 1 13 GLN HA 1 15 THR H 4.200 . 6.000 4.493 4.493 4.493 . 0 0 "[ ]" 2
277 1 12 ALA H 1 15 THR H 4.200 . 6.000 4.820 4.820 4.820 . 0 0 "[ ]" 2
278 1 68 THR H 1 71 GLU H 3.600 . 5.200 8.487 8.487 8.487 3.287 1 1 [+] 2
279 1 40 ALA HA 1 68 THR H 3.800 . 5.600 9.122 9.122 9.122 3.522 1 1 [+] 2
280 1 68 THR H 1 72 LEU H 4.000 . 6.000 7.826 7.826 7.826 1.826 1 1 [+] 2
281 1 74 THR H 1 75 LEU H 2.600 . 3.400 2.750 2.750 2.750 . 0 0 "[ ]" 2
282 1 74 THR H 1 82 VAL H 4.100 . 6.000 6.671 6.671 6.671 0.671 1 1 [+] 2
283 1 74 THR H 1 82 VAL MG2 4.300 . 6.000 4.995 4.995 4.995 . 0 0 "[ ]" 2
284 1 81 THR H 1 81 THR HA 3.000 . 4.100 2.926 2.926 2.926 . 0 0 "[ ]" 2
285 1 80 HIS HA 1 81 THR H 2.600 . 3.400 3.436 3.436 3.436 0.036 1 0 "[ ]" 2
286 1 18 ILE HA 1 19 VAL H 2.200 . 2.800 2.220 2.220 2.220 . 0 0 "[ ]" 2
287 1 19 VAL H 1 19 VAL MG2 2.500 . 3.300 3.969 3.969 3.969 0.669 1 1 [+] 2
288 1 19 VAL H 1 19 VAL HA 2.900 . 3.900 2.966 2.966 2.966 . 0 0 "[ ]" 2
289 1 19 VAL H 1 19 VAL HB 2.400 . 3.100 2.802 2.802 2.802 . 0 0 "[ ]" 2
290 1 19 VAL H 1 86 ALA H 2.900 . 4.000 10.892 10.892 10.892 6.892 1 1 [+] 2
291 1 19 VAL H 1 88 VAL H 4.100 . 6.000 8.036 8.036 8.036 2.036 1 1 [+] 2
292 1 19 VAL H 1 87 VAL HA 3.700 . 5.400 8.807 8.807 8.807 3.407 1 1 [+] 2
293 1 39 VAL H 1 39 VAL HB 3.400 . 4.800 2.615 2.615 2.615 . 0 0 "[ ]" 2
294 1 39 VAL H 1 64 GLU HA 2.800 . 3.800 7.293 7.293 7.293 3.493 1 1 [+] 2
295 1 39 VAL H 1 63 TYR H 3.900 . 5.800 8.230 8.230 8.230 2.430 1 1 [+] 2
296 1 39 VAL H 1 39 VAL HA 2.800 . 3.800 2.950 2.950 2.950 . 0 0 "[ ]" 2
297 1 38 ILE HB 1 39 VAL H 3.600 . 5.200 4.355 4.355 4.355 . 0 0 "[ ]" 2
298 1 70 VAL H 1 70 VAL HA 3.000 . 4.100 2.844 2.844 2.844 . 0 0 "[ ]" 2
299 1 82 VAL H 1 82 VAL HA 3.000 . 4.100 2.906 2.906 2.906 . 0 0 "[ ]" 2
300 1 81 THR HA 1 82 VAL H 2.200 . 2.800 2.404 2.404 2.404 . 0 0 "[ ]" 2
301 1 82 VAL H 1 82 VAL HB 2.600 . 3.500 3.670 3.670 3.670 0.170 1 0 "[ ]" 2
302 1 37 ILE HA 1 87 VAL H 3.300 . 4.700 8.920 8.920 8.920 4.220 1 1 [+] 2
303 1 88 VAL H 1 88 VAL HB 2.500 . 3.300 2.674 2.674 2.674 . 0 0 "[ ]" 2
304 1 88 VAL H 1 88 VAL HA 2.900 . 3.900 2.924 2.924 2.924 . 0 0 "[ ]" 2
305 1 27 GLN HA 1 28 TYR H 3.100 . 4.300 3.597 3.597 3.597 . 0 0 "[ ]" 2
306 1 28 TYR H 1 28 TYR HA 2.500 . 3.300 2.827 2.827 2.827 . 0 0 "[ ]" 2
307 1 53 TYR H 1 53 TYR HA 2.700 . 3.600 2.850 2.850 2.850 . 0 0 "[ ]" 2
308 1 52 GLU HA 1 53 TYR H 3.500 . 5.000 3.602 3.602 3.602 . 0 0 "[ ]" 2
309 1 50 ASP HA 1 53 TYR H 3.400 . 4.800 3.649 3.649 3.649 . 0 0 "[ ]" 2
310 1 51 ILE HA 1 54 TYR H 3.500 . 5.000 3.735 3.735 3.735 . 0 0 "[ ]" 2
311 1 62 VAL HA 1 63 TYR H 2.200 . 2.800 2.222 2.222 2.222 . 0 0 "[ ]" 2
312 1 37 ILE H 1 63 TYR H 3.600 . 5.200 8.808 8.808 8.808 3.608 1 1 [+] 2
313 1 38 ILE HA 1 63 TYR H 2.700 . 3.600 7.580 7.580 7.580 3.980 1 1 [+] 2
314 1 63 TYR H 1 63 TYR HA 3.000 . 4.100 2.958 2.958 2.958 . 0 0 "[ ]" 2
315 1 38 ILE HB 1 63 TYR H 4.400 . 6.000 5.493 5.493 5.493 . 0 0 "[ ]" 2
316 1 76 LEU MD1 1 76 LEU MD2 2.300 . 3.000 2.105 2.105 2.105 . 0 0 "[ ]" 2
317 1 76 LEU QD 1 82 VAL MG2 2.700 . 3.600 8.513 8.513 8.513 4.913 1 1 [+] 2
318 1 19 VAL MG2 1 88 VAL QG 2.400 . 3.100 2.856 2.856 2.856 . 0 0 "[ ]" 2
319 1 30 LYS HA 1 54 TYR QD 2.700 . 3.600 9.754 9.754 9.754 6.154 1 1 [+] 2
320 1 30 LYS QB 1 54 TYR QD 3.200 . 4.500 7.272 7.272 7.272 2.772 1 1 [+] 2
321 1 51 ILE HA 1 54 TYR QD 3.700 . 5.400 4.108 4.108 4.108 . 0 0 "[ ]" 2
322 1 54 TYR H 1 54 TYR QD 2.700 . 3.600 4.268 4.268 4.268 0.668 1 1 [+] 2
323 1 54 TYR QD 1 55 ALA H 5.100 . 6.000 3.651 3.651 3.651 . 0 0 "[ ]" 2
324 1 54 TYR H 1 54 TYR QE 5.500 . 6.000 6.294 6.294 6.294 0.294 1 0 "[ ]" 2
325 1 30 LYS HA 1 54 TYR QE 4.600 . 6.000 11.037 11.037 11.037 5.037 1 1 [+] 2
326 1 54 TYR HA 1 54 TYR QE 3.100 . 6.000 4.649 4.649 4.649 . 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 48
_Distance_constraint_stats_list.Viol_count 40
_Distance_constraint_stats_list.Viol_total 131.432
_Distance_constraint_stats_list.Viol_max 8.387
_Distance_constraint_stats_list.Viol_rms 2.9239
_Distance_constraint_stats_list.Viol_average_all_restraints 2.7382
_Distance_constraint_stats_list.Viol_average_violations_only 3.2858
_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 5 PHE 6.866 3.458 1 1 [+]
1 6 ALA 0.058 0.058 1 0 "[ ]"
1 7 PHE 0.254 0.135 1 0 "[ ]"
1 8 GLU 0.078 0.078 1 0 "[ ]"
1 9 LEU 6.926 3.458 1 1 [+]
1 10 ARG 0.058 0.058 1 0 "[ ]"
1 11 LYS 0.254 0.135 1 0 "[ ]"
1 12 ALA 0.078 0.078 1 0 "[ ]"
1 13 GLN 0.060 0.060 1 0 "[ ]"
1 19 VAL 26.037 7.421 1 1 [+]
1 26 ILE 0.694 0.439 1 0 "[ ]"
1 30 LYS 0.694 0.439 1 0 "[ ]"
1 36 LEU 22.516 8.387 1 1 [+]
1 37 ILE 19.995 6.124 1 1 [+]
1 38 ILE 14.632 8.189 1 1 [+]
1 39 VAL 19.445 5.905 1 1 [+]
1 40 ALA 11.824 6.807 1 1 [+]
1 50 ASP 0.035 0.035 1 0 "[ ]"
1 51 ILE 0.075 0.063 1 0 "[ ]"
1 52 GLU 0.046 0.046 1 0 "[ ]"
1 54 TYR 0.035 0.035 1 0 "[ ]"
1 55 ALA 0.075 0.063 1 0 "[ ]"
1 56 ARG 0.046 0.046 1 0 "[ ]"
1 61 PRO 9.712 5.748 1 1 [+]
1 63 TYR 19.807 6.124 1 1 [+]
1 65 PHE 9.922 5.905 1 1 [+]
1 68 THR 8.609 4.380 1 1 [+]
1 69 SER 0.043 0.043 1 0 "[ ]"
1 70 VAL 0.066 0.066 1 0 "[ ]"
1 71 GLU 0.052 0.043 1 0 "[ ]"
1 72 LEU 8.655 4.380 1 1 [+]
1 73 GLY 0.043 0.043 1 0 "[ ]"
1 74 THR 0.066 0.066 1 0 "[ ]"
1 75 LEU 0.052 0.043 1 0 "[ ]"
1 76 LEU 0.046 0.046 1 0 "[ ]"
1 83 SER 11.824 6.807 1 1 [+]
1 85 LEU 14.632 8.189 1 1 [+]
1 86 ALA 26.037 7.421 1 1 [+]
1 87 VAL 22.516 8.387 1 1 [+]
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 19 VAL N 1 86 ALA O 2.800 2.700 3.000 8.655 8.655 8.655 5.655 1 1 [+] 3
2 1 19 VAL H 1 86 ALA O 1.900 . 2.000 9.421 9.421 9.421 7.421 1 1 [+] 3
3 1 19 VAL O 1 86 ALA N 2.800 2.700 3.000 8.638 8.638 8.638 5.638 1 1 [+] 3
4 1 19 VAL O 1 86 ALA H 1.900 . 2.000 9.323 9.323 9.323 7.323 1 1 [+] 3
5 1 40 ALA N 1 83 SER O 2.800 2.700 3.000 8.017 8.017 8.017 5.017 1 1 [+] 3
6 1 40 ALA H 1 83 SER O 1.900 . 2.000 8.807 8.807 8.807 6.807 1 1 [+] 3
7 1 38 ILE N 1 85 LEU O 2.800 2.700 3.000 9.443 9.443 9.443 6.443 1 1 [+] 3
8 1 38 ILE H 1 85 LEU O 1.900 . 2.000 10.189 10.189 10.189 8.189 1 1 [+] 3
9 1 36 LEU N 1 87 VAL O 2.800 2.700 3.000 6.669 6.669 6.669 3.669 1 1 [+] 3
10 1 36 LEU H 1 87 VAL O 1.900 . 2.000 5.878 5.878 5.878 3.878 1 1 [+] 3
11 1 36 LEU O 1 87 VAL N 2.800 2.700 3.000 9.582 9.582 9.582 6.582 1 1 [+] 3
12 1 36 LEU O 1 87 VAL H 1.900 . 2.000 10.387 10.387 10.387 8.387 1 1 [+] 3
13 1 37 ILE N 1 61 PRO O 2.800 2.700 3.000 6.964 6.964 6.964 3.964 1 1 [+] 3
14 1 37 ILE H 1 61 PRO O 1.900 . 2.000 7.748 7.748 7.748 5.748 1 1 [+] 3
15 1 37 ILE O 1 63 TYR N 2.800 2.700 3.000 7.159 7.159 7.159 4.159 1 1 [+] 3
16 1 37 ILE O 1 63 TYR H 1.900 . 2.000 8.124 8.124 8.124 6.124 1 1 [+] 3
17 1 39 VAL N 1 63 TYR O 2.800 2.700 3.000 6.796 6.796 6.796 3.796 1 1 [+] 3
18 1 39 VAL H 1 63 TYR O 1.900 . 2.000 7.728 7.728 7.728 5.728 1 1 [+] 3
19 1 39 VAL O 1 65 PHE N 2.800 2.700 3.000 7.017 7.017 7.017 4.017 1 1 [+] 3
20 1 39 VAL O 1 65 PHE H 1.900 . 2.000 7.905 7.905 7.905 5.905 1 1 [+] 3
21 1 9 LEU O 1 13 GLN N 2.800 2.700 3.000 2.916 2.916 2.916 . 0 0 "[ ]" 3
22 1 9 LEU O 1 13 GLN H 1.900 . 2.000 2.060 2.060 2.060 0.060 1 0 "[ ]" 3
23 1 8 GLU O 1 12 ALA N 2.800 2.700 3.000 2.980 2.980 2.980 . 0 0 "[ ]" 3
24 1 8 GLU O 1 12 ALA H 1.900 . 2.000 2.078 2.078 2.078 0.078 1 0 "[ ]" 3
25 1 7 PHE O 1 11 LYS N 2.800 2.700 3.000 3.120 3.120 3.120 0.120 1 0 "[ ]" 3
26 1 7 PHE O 1 11 LYS H 1.900 . 2.000 2.135 2.135 2.135 0.135 1 0 "[ ]" 3
27 1 6 ALA O 1 10 ARG N 2.800 2.700 3.000 2.954 2.954 2.954 . 0 0 "[ ]" 3
28 1 6 ALA O 1 10 ARG H 1.900 . 2.000 2.058 2.058 2.058 0.058 1 0 "[ ]" 3
29 1 5 PHE O 1 9 LEU N 2.800 2.700 3.000 6.409 6.409 6.409 3.409 1 1 [+] 3
30 1 5 PHE O 1 9 LEU H 1.900 . 2.000 5.458 5.458 5.458 3.458 1 1 [+] 3
31 1 26 ILE O 1 30 LYS N 2.800 2.700 3.000 3.255 3.255 3.255 0.255 1 0 "[ ]" 3
32 1 26 ILE O 1 30 LYS H 1.900 . 2.000 2.439 2.439 2.439 0.439 1 0 "[ ]" 3
33 1 52 GLU O 1 56 ARG N 2.800 2.700 3.000 2.902 2.902 2.902 . 0 0 "[ ]" 3
34 1 52 GLU O 1 56 ARG H 1.900 . 2.000 2.046 2.046 2.046 0.046 1 0 "[ ]" 3
35 1 51 ILE O 1 55 ALA N 2.800 2.700 3.000 3.012 3.012 3.012 0.012 1 0 "[ ]" 3
36 1 51 ILE O 1 55 ALA H 1.900 . 2.000 2.063 2.063 2.063 0.063 1 0 "[ ]" 3
37 1 50 ASP O 1 54 TYR N 2.800 2.700 3.000 2.957 2.957 2.957 . 0 0 "[ ]" 3
38 1 50 ASP O 1 54 TYR H 1.900 . 2.000 2.035 2.035 2.035 0.035 1 0 "[ ]" 3
39 1 72 LEU O 1 76 LEU N 2.800 2.700 3.000 2.902 2.902 2.902 . 0 0 "[ ]" 3
40 1 72 LEU O 1 76 LEU H 1.900 . 2.000 2.046 2.046 2.046 0.046 1 0 "[ ]" 3
41 1 71 GLU O 1 75 LEU N 2.800 2.700 3.000 3.009 3.009 3.009 0.009 1 0 "[ ]" 3
42 1 71 GLU O 1 75 LEU H 1.900 . 2.000 2.043 2.043 2.043 0.043 1 0 "[ ]" 3
43 1 70 VAL O 1 74 THR N 2.800 2.700 3.000 2.991 2.991 2.991 . 0 0 "[ ]" 3
44 1 70 VAL O 1 74 THR H 1.900 . 2.000 2.066 2.066 2.066 0.066 1 0 "[ ]" 3
45 1 69 SER O 1 73 GLY N 2.800 2.700 3.000 2.968 2.968 2.968 . 0 0 "[ ]" 3
46 1 69 SER O 1 73 GLY H 1.900 . 2.000 2.043 2.043 2.043 0.043 1 0 "[ ]" 3
47 1 68 THR O 1 72 LEU N 2.800 2.700 3.000 7.229 7.229 7.229 4.229 1 1 [+] 3
48 1 68 THR O 1 72 LEU H 1.900 . 2.000 6.380 6.380 6.380 4.380 1 1 [+] 3
stop_
save_
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