NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
383935 |
1k5o   |
5175 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1k5o
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 590
_Distance_constraint_stats_list.Viol_count 80
_Distance_constraint_stats_list.Viol_total 6.577
_Distance_constraint_stats_list.Viol_max 0.280
_Distance_constraint_stats_list.Viol_rms 0.0373
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0111
_Distance_constraint_stats_list.Viol_average_violations_only 0.0822
_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 2 ARG 0.000 0.000 . 0 "[ ]"
1 3 VAL 0.000 0.000 . 0 "[ ]"
1 4 THR 0.271 0.271 1 0 "[ ]"
1 5 VAL 0.000 0.000 . 0 "[ ]"
1 6 LYS 0.000 0.000 . 0 "[ ]"
1 7 TYR 0.000 0.000 . 0 "[ ]"
1 8 ASP 0.149 0.149 1 0 "[ ]"
1 9 ARG 0.000 0.000 . 0 "[ ]"
1 10 ARG 0.000 0.000 . 0 "[ ]"
1 11 GLU 0.156 0.156 1 0 "[ ]"
1 12 LEU 0.003 0.003 1 0 "[ ]"
1 13 GLN 0.095 0.084 1 0 "[ ]"
1 14 ARG 0.314 0.156 1 0 "[ ]"
1 15 ARG 0.184 0.140 1 0 "[ ]"
1 16 LEU 0.091 0.084 1 0 "[ ]"
1 17 ASP 0.254 0.140 1 0 "[ ]"
1 18 VAL 0.440 0.280 1 0 "[ ]"
1 19 GLU 0.000 0.000 . 0 "[ ]"
1 20 LYS 0.280 0.280 1 0 "[ ]"
1 21 TRP 0.283 0.096 1 0 "[ ]"
1 22 ILE 0.072 0.038 1 0 "[ ]"
1 23 ASP 0.176 0.130 1 0 "[ ]"
1 24 GLY 0.133 0.087 1 0 "[ ]"
1 25 ARG 0.320 0.130 1 0 "[ ]"
1 26 LEU 0.358 0.207 1 0 "[ ]"
1 27 GLU 0.130 0.073 1 0 "[ ]"
1 28 GLU 0.630 0.153 1 0 "[ ]"
1 29 LEU 0.349 0.153 1 0 "[ ]"
1 30 TYR 0.241 0.105 1 0 "[ ]"
1 31 ARG 0.127 0.127 1 0 "[ ]"
1 32 GLY 0.000 0.000 . 0 "[ ]"
1 33 ARG 0.186 0.127 1 0 "[ ]"
1 34 GLU 0.000 0.000 . 0 "[ ]"
1 35 ALA 0.069 0.069 1 0 "[ ]"
1 36 ASP 0.000 0.000 . 0 "[ ]"
1 37 MET 0.069 0.069 1 0 "[ ]"
1 38 PRO 0.041 0.041 1 0 "[ ]"
1 39 ASP 0.041 0.041 1 0 "[ ]"
1 40 GLU 0.241 0.224 1 0 "[ ]"
1 41 VAL 0.016 0.016 1 0 "[ ]"
1 42 ASN 0.007 0.007 1 0 "[ ]"
1 43 ILE 0.099 0.086 1 0 "[ ]"
1 44 ASP 0.115 0.094 1 0 "[ ]"
1 45 GLU 0.293 0.199 1 0 "[ ]"
1 46 LEU 0.086 0.063 1 0 "[ ]"
1 47 LEU 0.063 0.063 1 0 "[ ]"
1 48 GLU 0.427 0.227 1 0 "[ ]"
1 49 LEU 0.054 0.025 1 0 "[ ]"
1 50 GLU 0.000 0.000 . 0 "[ ]"
1 51 SER 0.053 0.025 1 0 "[ ]"
1 52 GLU 0.000 0.000 . 0 "[ ]"
1 53 GLU 0.123 0.123 1 0 "[ ]"
1 54 GLU 0.169 0.155 1 0 "[ ]"
1 55 ARG 0.081 0.081 1 0 "[ ]"
1 56 SER 0.126 0.123 1 0 "[ ]"
1 57 ARG 0.494 0.155 1 0 "[ ]"
1 58 LYS 0.204 0.145 1 0 "[ ]"
1 59 ILE 0.145 0.145 1 0 "[ ]"
1 60 GLN 0.051 0.051 1 0 "[ ]"
1 61 GLY 0.000 0.000 . 0 "[ ]"
1 62 LEU 0.051 0.051 1 0 "[ ]"
1 63 LEU 0.000 0.000 . 0 "[ ]"
1 64 LYS 0.034 0.034 1 0 "[ ]"
1 65 SER 0.072 0.072 1 0 "[ ]"
1 66 CYS 0.131 0.072 1 0 "[ ]"
1 67 THR 0.066 0.066 1 0 "[ ]"
1 68 ASN 0.066 0.066 1 0 "[ ]"
1 69 PRO 0.000 0.000 . 0 "[ ]"
1 70 THR 0.312 0.247 1 0 "[ ]"
1 71 GLU 0.177 0.072 1 0 "[ ]"
1 72 ASN 0.040 0.040 1 0 "[ ]"
1 73 PHE 0.202 0.153 1 0 "[ ]"
1 74 VAL 0.122 0.072 1 0 "[ ]"
1 75 GLN 0.153 0.153 1 0 "[ ]"
1 76 GLU 0.067 0.067 1 0 "[ ]"
1 77 LEU 0.138 0.070 1 0 "[ ]"
1 78 LEU 0.233 0.086 1 0 "[ ]"
1 79 VAL 0.086 0.086 1 0 "[ ]"
1 80 LYS 0.000 0.000 . 0 "[ ]"
1 81 LEU 0.232 0.078 1 0 "[ ]"
1 82 ARG 0.101 0.097 1 0 "[ ]"
1 83 GLY 0.007 0.007 1 0 "[ ]"
1 84 LEU 0.139 0.078 1 0 "[ ]"
1 85 HIS 0.309 0.213 1 0 "[ ]"
1 86 LYS 0.362 0.213 1 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 ARG HA 1 3 VAL H 0.000 . 3.500 3.180 3.180 3.180 . 0 0 "[ ]" 1
2 1 2 ARG HA 1 63 LEU MD1 0.000 . 6.000 2.901 2.901 2.901 . 0 0 "[ ]" 1
3 1 3 VAL H 1 3 VAL HB 0.000 . 3.500 3.221 3.221 3.221 . 0 0 "[ ]" 1
4 1 3 VAL QG 1 67 THR HA 0.000 . 6.500 4.874 4.874 4.874 . 0 0 "[ ]" 1
5 1 4 THR HA 1 4 THR HB 0.000 . 2.700 2.581 2.581 2.581 . 0 0 "[ ]" 1
6 1 4 THR HA 1 5 VAL H 0.000 . 3.500 2.310 2.310 2.310 . 0 0 "[ ]" 1
7 1 4 THR H 1 4 THR HB 0.000 . 3.500 3.771 3.771 3.771 0.271 1 0 "[ ]" 1
8 1 4 THR HG1 1 21 TRP HH2 0.000 . 5.000 2.353 2.353 2.353 . 0 0 "[ ]" 1
9 1 4 THR HG1 1 21 TRP HZ2 0.000 . 5.500 2.550 2.550 2.550 . 0 0 "[ ]" 1
10 1 5 VAL HA 1 6 LYS H 0.000 . 3.500 2.296 2.296 2.296 . 0 0 "[ ]" 1
11 1 5 VAL HB 1 6 LYS H 0.000 . 5.000 4.230 4.230 4.230 . 0 0 "[ ]" 1
12 1 5 VAL MG1 1 7 TYR H 0.000 . 5.000 3.739 3.739 3.739 . 0 0 "[ ]" 1
13 1 5 VAL MG1 1 26 LEU MD1 0.000 . 5.700 3.455 3.455 3.455 . 0 0 "[ ]" 1
14 1 6 LYS HA 1 6 LYS QD 0.000 . 5.000 2.713 2.713 2.713 . 0 0 "[ ]" 1
15 1 6 LYS H 1 6 LYS QE 0.000 . 6.000 5.166 5.166 5.166 . 0 0 "[ ]" 1
16 1 6 LYS H 1 26 LEU QB 0.000 . 6.000 5.370 5.370 5.370 . 0 0 "[ ]" 1
17 1 6 LYS H 1 26 LEU MD2 0.000 . 6.500 5.299 5.299 5.299 . 0 0 "[ ]" 1
18 1 6 LYS H 1 26 LEU HG 0.000 . 5.000 4.936 4.936 4.936 . 0 0 "[ ]" 1
19 1 7 TYR HA 1 8 ASP H 0.000 . 5.000 2.651 2.651 2.651 . 0 0 "[ ]" 1
20 1 7 TYR HA 1 12 LEU QD 0.000 . 8.500 6.300 6.300 6.300 . 0 0 "[ ]" 1
21 1 7 TYR HA 1 40 GLU QG 0.000 . 4.500 4.160 4.160 4.160 . 0 0 "[ ]" 1
22 1 7 TYR QB 1 16 LEU QD 0.000 . 9.000 5.946 5.946 5.946 . 0 0 "[ ]" 1
23 1 7 TYR QD 1 77 LEU MD1 0.000 . 6.000 4.547 4.547 4.547 . 0 0 "[ ]" 1
24 1 7 TYR H 1 7 TYR QE 0.000 . 7.000 5.668 5.668 5.668 . 0 0 "[ ]" 1
25 1 8 ASP HA 1 9 ARG H 0.000 . 3.500 3.127 3.127 3.127 . 0 0 "[ ]" 1
26 1 8 ASP HA 1 86 LYS H 0.000 . 5.000 5.149 5.149 5.149 0.149 1 0 "[ ]" 1
27 1 8 ASP QB 1 9 ARG H 0.000 . 6.000 1.768 1.768 1.768 . 0 0 "[ ]" 1
28 1 9 ARG QB 1 10 ARG H 0.000 . 4.500 1.841 1.841 1.841 . 0 0 "[ ]" 1
29 1 9 ARG QG 1 10 ARG H 0.000 . 4.500 2.700 2.700 2.700 . 0 0 "[ ]" 1
30 1 10 ARG HA 1 10 ARG QD 0.000 . 4.500 3.891 3.891 3.891 . 0 0 "[ ]" 1
31 1 10 ARG HA 1 11 GLU H 0.000 . 3.500 2.343 2.343 2.343 . 0 0 "[ ]" 1
32 1 11 GLU HA 1 14 ARG H 0.000 . 3.500 3.656 3.656 3.656 0.156 1 0 "[ ]" 1
33 1 12 LEU HA 1 13 GLN H 0.000 . 3.500 3.503 3.503 3.503 0.003 1 0 "[ ]" 1
34 1 12 LEU HA 1 15 ARG H 0.000 . 3.500 2.483 2.483 2.483 . 0 0 "[ ]" 1
35 1 12 LEU QB 1 13 GLN H 0.000 . 4.500 3.037 3.037 3.037 . 0 0 "[ ]" 1
36 1 12 LEU H 1 12 LEU QD 0.000 . 5.200 2.455 2.455 2.455 . 0 0 "[ ]" 1
37 1 12 LEU H 1 13 GLN H 0.000 . 3.500 2.464 2.464 2.464 . 0 0 "[ ]" 1
38 1 12 LEU QD 1 14 ARG QB 0.000 . 6.500 4.180 4.180 4.180 . 0 0 "[ ]" 1
39 1 13 GLN HA 1 14 ARG H 0.000 . 3.500 3.379 3.379 3.379 . 0 0 "[ ]" 1
40 1 13 GLN HA 1 16 LEU HB3 0.000 . 3.500 3.507 3.507 3.507 0.007 1 0 "[ ]" 1
41 1 13 GLN HA 1 16 LEU HB2 0.000 . 3.500 2.255 2.255 2.255 . 0 0 "[ ]" 1
42 1 13 GLN HA 1 16 LEU QD 0.000 . 5.900 2.871 2.871 2.871 . 0 0 "[ ]" 1
43 1 13 GLN HA 1 16 LEU H 0.000 . 3.500 3.584 3.584 3.584 0.084 1 0 "[ ]" 1
44 1 13 GLN QB 1 14 ARG H 0.000 . 4.500 2.887 2.887 2.887 . 0 0 "[ ]" 1
45 1 13 GLN QG 1 14 ARG H 0.000 . 6.000 4.419 4.419 4.419 . 0 0 "[ ]" 1
46 1 13 GLN H 1 79 VAL MG1 0.000 . 6.500 5.669 5.669 5.669 . 0 0 "[ ]" 1
47 1 14 ARG HA 1 15 ARG H 0.000 . 3.500 3.544 3.544 3.544 0.044 1 0 "[ ]" 1
48 1 14 ARG HA 1 17 ASP H 0.000 . 3.500 3.614 3.614 3.614 0.114 1 0 "[ ]" 1
49 1 14 ARG H 1 14 ARG HB3 0.000 . 3.500 3.478 3.478 3.478 . 0 0 "[ ]" 1
50 1 14 ARG H 1 14 ARG HB2 0.000 . 3.500 2.686 2.686 2.686 . 0 0 "[ ]" 1
51 1 14 ARG H 1 14 ARG HG3 0.000 . 3.500 2.041 2.041 2.041 . 0 0 "[ ]" 1
52 1 14 ARG QG 1 15 ARG H 0.000 . 4.500 3.009 3.009 3.009 . 0 0 "[ ]" 1
53 1 14 ARG QG 1 16 LEU H 0.000 . 4.500 4.326 4.326 4.326 . 0 0 "[ ]" 1
54 1 15 ARG HA 1 15 ARG HD3 0.000 . 5.000 4.455 4.455 4.455 . 0 0 "[ ]" 1
55 1 15 ARG HA 1 15 ARG HD2 0.000 . 5.000 4.548 4.548 4.548 . 0 0 "[ ]" 1
56 1 15 ARG HA 1 17 ASP H 0.000 . 3.500 3.640 3.640 3.640 0.140 1 0 "[ ]" 1
57 1 15 ARG HA 1 18 VAL HB 0.000 . 3.500 1.579 1.579 1.579 . 0 0 "[ ]" 1
58 1 15 ARG HA 1 18 VAL MG1 0.000 . 5.000 3.123 3.123 3.123 . 0 0 "[ ]" 1
59 1 15 ARG HA 1 18 VAL MG2 0.000 . 5.000 2.725 2.725 2.725 . 0 0 "[ ]" 1
60 1 15 ARG HA 1 18 VAL H 0.000 . 3.500 2.627 2.627 2.627 . 0 0 "[ ]" 1
61 1 15 ARG H 1 16 LEU H 0.000 . 3.500 2.627 2.627 2.627 . 0 0 "[ ]" 1
62 1 16 LEU HA 1 17 ASP H 0.000 . 3.500 3.493 3.493 3.493 . 0 0 "[ ]" 1
63 1 16 LEU HA 1 19 GLU QB 0.000 . 4.500 1.990 1.990 1.990 . 0 0 "[ ]" 1
64 1 16 LEU HA 1 19 GLU H 0.000 . 5.000 3.482 3.482 3.482 . 0 0 "[ ]" 1
65 1 16 LEU H 1 16 LEU QD 0.000 . 5.200 2.476 2.476 2.476 . 0 0 "[ ]" 1
66 1 17 ASP HA 1 20 LYS QB 0.000 . 4.500 2.919 2.919 2.919 . 0 0 "[ ]" 1
67 1 17 ASP HA 1 20 LYS QD 0.000 . 6.000 3.917 3.917 3.917 . 0 0 "[ ]" 1
68 1 17 ASP HA 1 20 LYS QG 0.000 . 6.000 4.984 4.984 4.984 . 0 0 "[ ]" 1
69 1 17 ASP HA 1 20 LYS H 0.000 . 5.000 3.292 3.292 3.292 . 0 0 "[ ]" 1
70 1 17 ASP QB 1 18 VAL H 0.000 . 6.000 2.914 2.914 2.914 . 0 0 "[ ]" 1
71 1 17 ASP H 1 17 ASP HB3 0.000 . 3.500 3.122 3.122 3.122 . 0 0 "[ ]" 1
72 1 17 ASP H 1 17 ASP HB2 0.000 . 3.500 2.058 2.058 2.058 . 0 0 "[ ]" 1
73 1 17 ASP H 1 18 VAL H 0.000 . 3.500 2.114 2.114 2.114 . 0 0 "[ ]" 1
74 1 18 VAL HA 1 21 TRP H 0.000 . 3.500 3.596 3.596 3.596 0.096 1 0 "[ ]" 1
75 1 18 VAL HA 1 76 GLU QB 0.000 . 5.000 2.024 2.024 2.024 . 0 0 "[ ]" 1
76 1 18 VAL HA 1 78 LEU QB 0.000 . 8.000 7.267 7.267 7.267 . 0 0 "[ ]" 1
77 1 18 VAL H 1 18 VAL HB 0.000 . 3.500 2.296 2.296 2.296 . 0 0 "[ ]" 1
78 1 18 VAL HB 1 21 TRP HZ2 0.000 . 4.500 4.564 4.564 4.564 0.064 1 0 "[ ]" 1
79 1 18 VAL MG1 1 21 TRP HH2 0.000 . 5.000 2.830 2.830 2.830 . 0 0 "[ ]" 1
80 1 18 VAL MG1 1 77 LEU MD1 0.000 . 5.700 3.588 3.588 3.588 . 0 0 "[ ]" 1
81 1 18 VAL MG2 1 21 TRP HH2 0.000 . 5.000 3.982 3.982 3.982 . 0 0 "[ ]" 1
82 1 18 VAL MG2 1 76 GLU QB 0.000 . 5.500 1.792 1.792 1.792 . 0 0 "[ ]" 1
83 1 18 VAL H 1 19 GLU H 0.000 . 3.500 2.350 2.350 2.350 . 0 0 "[ ]" 1
84 1 18 VAL H 1 20 LYS H 0.000 . 3.500 3.780 3.780 3.780 0.280 1 0 "[ ]" 1
85 1 19 GLU HA 1 20 LYS H 0.000 . 5.000 3.461 3.461 3.461 . 0 0 "[ ]" 1
86 1 19 GLU HA 1 22 ILE MD 0.000 . 5.000 3.039 3.039 3.039 . 0 0 "[ ]" 1
87 1 19 GLU HA 1 22 ILE H 0.000 . 5.000 4.136 4.136 4.136 . 0 0 "[ ]" 1
88 1 19 GLU QB 1 20 LYS H 0.000 . 4.500 2.762 2.762 2.762 . 0 0 "[ ]" 1
89 1 19 GLU H 1 19 GLU QG 0.000 . 4.500 4.007 4.007 4.007 . 0 0 "[ ]" 1
90 1 19 GLU H 1 21 TRP HE1 0.000 . 5.000 3.658 3.658 3.658 . 0 0 "[ ]" 1
91 1 19 GLU H 1 21 TRP H 0.000 . 5.000 3.316 3.316 3.316 . 0 0 "[ ]" 1
92 1 20 LYS HA 1 20 LYS QD 0.000 . 4.500 3.597 3.597 3.597 . 0 0 "[ ]" 1
93 1 20 LYS H 1 20 LYS QB 0.000 . 3.300 2.154 2.154 2.154 . 0 0 "[ ]" 1
94 1 20 LYS QB 1 21 TRP H 0.000 . 4.500 2.529 2.529 2.529 . 0 0 "[ ]" 1
95 1 20 LYS QB 1 22 ILE H 0.000 . 6.000 4.560 4.560 4.560 . 0 0 "[ ]" 1
96 1 20 LYS H 1 20 LYS QG 0.000 . 4.500 3.913 3.913 3.913 . 0 0 "[ ]" 1
97 1 20 LYS QG 1 22 ILE H 0.000 . 6.000 5.353 5.353 5.353 . 0 0 "[ ]" 1
98 1 20 LYS H 1 21 TRP H 0.000 . 3.500 2.355 2.355 2.355 . 0 0 "[ ]" 1
99 1 21 TRP HA 1 21 TRP HD1 0.000 . 4.800 3.692 3.692 3.692 . 0 0 "[ ]" 1
100 1 21 TRP HA 1 21 TRP HZ2 0.000 . 8.000 7.835 7.835 7.835 . 0 0 "[ ]" 1
101 1 21 TRP HA 1 22 ILE H 0.000 . 5.000 3.530 3.530 3.530 . 0 0 "[ ]" 1
102 1 21 TRP HB3 1 21 TRP HD1 0.000 . 3.800 3.276 3.276 3.276 . 0 0 "[ ]" 1
103 1 21 TRP HB2 1 21 TRP HD1 0.000 . 3.800 3.802 3.802 3.802 0.002 1 0 "[ ]" 1
104 1 21 TRP H 1 21 TRP HD1 0.000 . 5.000 1.811 1.811 1.811 . 0 0 "[ ]" 1
105 1 21 TRP HD1 1 22 ILE H 0.000 . 5.000 1.469 1.469 1.469 . 0 0 "[ ]" 1
106 1 21 TRP HD1 1 23 ASP H 0.000 . 3.500 3.308 3.308 3.308 . 0 0 "[ ]" 1
107 1 21 TRP HE1 1 26 LEU MD2 0.000 . 6.500 4.787 4.787 4.787 . 0 0 "[ ]" 1
108 1 21 TRP HH2 1 76 GLU QB 0.000 . 4.500 4.070 4.070 4.070 . 0 0 "[ ]" 1
109 1 21 TRP H 1 21 TRP HZ2 0.000 . 8.000 6.451 6.451 6.451 . 0 0 "[ ]" 1
110 1 21 TRP H 1 22 ILE HG13 0.000 . 5.000 3.856 3.856 3.856 . 0 0 "[ ]" 1
111 1 21 TRP H 1 22 ILE HG12 0.000 . 5.000 5.034 5.034 5.034 0.034 1 0 "[ ]" 1
112 1 21 TRP H 1 22 ILE H 0.000 . 3.500 2.806 2.806 2.806 . 0 0 "[ ]" 1
113 1 21 TRP HZ2 1 39 ASP QB 0.000 . 4.500 3.873 3.873 3.873 . 0 0 "[ ]" 1
114 1 21 TRP HZ2 1 73 PHE QD 0.000 . 7.000 5.664 5.664 5.664 . 0 0 "[ ]" 1
115 1 21 TRP HZ2 1 73 PHE QE 0.000 . 7.000 4.271 4.271 4.271 . 0 0 "[ ]" 1
116 1 21 TRP HZ2 1 77 LEU MD2 0.000 . 5.000 3.435 3.435 3.435 . 0 0 "[ ]" 1
117 1 21 TRP HZ3 1 43 ILE HB 0.000 . 5.000 5.086 5.086 5.086 0.086 1 0 "[ ]" 1
118 1 22 ILE HA 1 25 ARG QB 0.000 . 6.000 2.028 2.028 2.028 . 0 0 "[ ]" 1
119 1 22 ILE HA 1 25 ARG H 0.000 . 5.000 3.216 3.216 3.216 . 0 0 "[ ]" 1
120 1 22 ILE HA 1 73 PHE QD 0.000 . 7.000 3.783 3.783 3.783 . 0 0 "[ ]" 1
121 1 22 ILE HA 1 73 PHE QE 0.000 . 5.800 2.343 2.343 2.343 . 0 0 "[ ]" 1
122 1 22 ILE H 1 22 ILE HB 0.000 . 3.500 3.538 3.538 3.538 0.038 1 0 "[ ]" 1
123 1 22 ILE HB 1 23 ASP H 0.000 . 3.500 3.434 3.434 3.434 . 0 0 "[ ]" 1
124 1 22 ILE H 1 22 ILE MD 0.000 . 5.000 3.333 3.333 3.333 . 0 0 "[ ]" 1
125 1 22 ILE H 1 22 ILE QG 0.000 . 4.500 1.632 1.632 1.632 . 0 0 "[ ]" 1
126 1 22 ILE MG 1 23 ASP H 0.000 . 5.000 3.803 3.803 3.803 . 0 0 "[ ]" 1
127 1 22 ILE MG 1 43 ILE MG 0.000 . 8.000 5.534 5.534 5.534 . 0 0 "[ ]" 1
128 1 22 ILE H 1 23 ASP H 0.000 . 3.500 2.458 2.458 2.458 . 0 0 "[ ]" 1
129 1 23 ASP HA 1 24 GLY H 0.000 . 3.500 3.546 3.546 3.546 0.046 1 0 "[ ]" 1
130 1 23 ASP HA 1 25 ARG H 0.000 . 5.000 5.130 5.130 5.130 0.130 1 0 "[ ]" 1
131 1 23 ASP HA 1 26 LEU H 0.000 . 5.000 4.502 4.502 4.502 . 0 0 "[ ]" 1
132 1 23 ASP QB 1 24 GLY H 0.000 . 4.500 2.541 2.541 2.541 . 0 0 "[ ]" 1
133 1 23 ASP H 1 24 GLY H 0.000 . 3.500 2.994 2.994 2.994 . 0 0 "[ ]" 1
134 1 24 GLY QA 1 25 ARG H 0.000 . 4.500 2.621 2.621 2.621 . 0 0 "[ ]" 1
135 1 24 GLY QA 1 27 GLU QB 0.000 . 6.000 1.844 1.844 1.844 . 0 0 "[ ]" 1
136 1 24 GLY QA 1 27 GLU H 0.000 . 4.500 3.324 3.324 3.324 . 0 0 "[ ]" 1
137 1 24 GLY H 1 25 ARG HA 0.000 . 5.000 5.087 5.087 5.087 0.087 1 0 "[ ]" 1
138 1 25 ARG HA 1 25 ARG QD 0.000 . 4.500 1.980 1.980 1.980 . 0 0 "[ ]" 1
139 1 25 ARG HA 1 26 LEU H 0.000 . 5.000 3.597 3.597 3.597 . 0 0 "[ ]" 1
140 1 25 ARG HA 1 28 GLU H 0.000 . 3.500 3.603 3.603 3.603 0.103 1 0 "[ ]" 1
141 1 25 ARG HA 1 29 LEU MD2 0.000 . 6.500 3.124 3.124 3.124 . 0 0 "[ ]" 1
142 1 25 ARG H 1 25 ARG QD 0.000 . 6.000 3.248 3.248 3.248 . 0 0 "[ ]" 1
143 1 25 ARG QD 1 26 LEU H 0.000 . 6.000 4.639 4.639 4.639 . 0 0 "[ ]" 1
144 1 25 ARG H 1 26 LEU MD2 0.000 . 5.000 3.744 3.744 3.744 . 0 0 "[ ]" 1
145 1 25 ARG H 1 26 LEU H 0.000 . 3.500 2.874 2.874 2.874 . 0 0 "[ ]" 1
146 1 25 ARG H 1 29 LEU MD2 0.000 . 5.000 4.115 4.115 4.115 . 0 0 "[ ]" 1
147 1 26 LEU HA 1 29 LEU QB 0.000 . 4.500 3.407 3.407 3.407 . 0 0 "[ ]" 1
148 1 26 LEU HA 1 29 LEU MD2 0.000 . 5.000 2.157 2.157 2.157 . 0 0 "[ ]" 1
149 1 26 LEU HA 1 29 LEU H 0.000 . 3.500 3.594 3.594 3.594 0.094 1 0 "[ ]" 1
150 1 26 LEU H 1 26 LEU HB3 0.000 . 3.500 3.450 3.450 3.450 . 0 0 "[ ]" 1
151 1 26 LEU H 1 26 LEU HB2 0.000 . 3.500 2.125 2.125 2.125 . 0 0 "[ ]" 1
152 1 26 LEU QB 1 27 GLU H 0.000 . 4.500 2.590 2.590 2.590 . 0 0 "[ ]" 1
153 1 26 LEU H 1 26 LEU MD1 0.000 . 5.000 3.517 3.517 3.517 . 0 0 "[ ]" 1
154 1 26 LEU MD1 1 27 GLU H 0.000 . 6.500 4.562 4.562 4.562 . 0 0 "[ ]" 1
155 1 26 LEU MD1 1 29 LEU QB 0.000 . 6.500 3.963 3.963 3.963 . 0 0 "[ ]" 1
156 1 26 LEU MD1 1 29 LEU MD2 0.000 . 6.500 2.227 2.227 2.227 . 0 0 "[ ]" 1
157 1 26 LEU MD1 1 29 LEU H 0.000 . 6.500 4.723 4.723 4.723 . 0 0 "[ ]" 1
158 1 26 LEU MD1 1 30 TYR QD 0.000 . 7.300 1.596 1.596 1.596 . 0 0 "[ ]" 1
159 1 26 LEU MD1 1 30 TYR QE 0.000 . 7.000 3.386 3.386 3.386 . 0 0 "[ ]" 1
160 1 26 LEU MD1 1 63 LEU MD1 0.000 . 5.700 3.954 3.954 3.954 . 0 0 "[ ]" 1
161 1 26 LEU MD1 1 73 PHE QD 0.000 . 8.500 5.683 5.683 5.683 . 0 0 "[ ]" 1
162 1 26 LEU MD1 1 73 PHE QE 0.000 . 8.500 4.035 4.035 4.035 . 0 0 "[ ]" 1
163 1 26 LEU H 1 26 LEU MD2 0.000 . 5.000 1.469 1.469 1.469 . 0 0 "[ ]" 1
164 1 26 LEU MD2 1 27 GLU H 0.000 . 6.500 3.795 3.795 3.795 . 0 0 "[ ]" 1
165 1 26 LEU MD2 1 28 GLU H 0.000 . 6.500 5.092 5.092 5.092 . 0 0 "[ ]" 1
166 1 26 LEU MD2 1 29 LEU MD2 0.000 . 6.500 1.590 1.590 1.590 . 0 0 "[ ]" 1
167 1 26 LEU MD2 1 30 TYR QE 0.000 . 8.500 4.659 4.659 4.659 . 0 0 "[ ]" 1
168 1 26 LEU MD2 1 73 PHE QD 0.000 . 7.300 3.743 3.743 3.743 . 0 0 "[ ]" 1
169 1 26 LEU MD2 1 73 PHE QE 0.000 . 7.300 1.954 1.954 1.954 . 0 0 "[ ]" 1
170 1 26 LEU H 1 26 LEU HG 0.000 . 3.500 3.707 3.707 3.707 0.207 1 0 "[ ]" 1
171 1 26 LEU HG 1 27 GLU H 0.000 . 5.000 5.057 5.057 5.057 0.057 1 0 "[ ]" 1
172 1 26 LEU H 1 27 GLU H 0.000 . 3.500 2.676 2.676 2.676 . 0 0 "[ ]" 1
173 1 26 LEU H 1 29 LEU MD2 0.000 . 6.500 2.386 2.386 2.386 . 0 0 "[ ]" 1
174 1 27 GLU HA 1 28 GLU H 0.000 . 3.500 3.573 3.573 3.573 0.073 1 0 "[ ]" 1
175 1 27 GLU H 1 27 GLU QB 0.000 . 3.300 1.996 1.996 1.996 . 0 0 "[ ]" 1
176 1 27 GLU H 1 27 GLU QG 0.000 . 4.500 3.403 3.403 3.403 . 0 0 "[ ]" 1
177 1 27 GLU H 1 28 GLU H 0.000 . 3.500 2.942 2.942 2.942 . 0 0 "[ ]" 1
178 1 28 GLU HA 1 28 GLU HG3 0.000 . 3.500 2.211 2.211 2.211 . 0 0 "[ ]" 1
179 1 28 GLU HA 1 28 GLU HG2 0.000 . 3.500 2.869 2.869 2.869 . 0 0 "[ ]" 1
180 1 28 GLU HA 1 29 LEU H 0.000 . 3.500 3.541 3.541 3.541 0.041 1 0 "[ ]" 1
181 1 28 GLU H 1 28 GLU HB3 0.000 . 2.700 2.776 2.776 2.776 0.076 1 0 "[ ]" 1
182 1 28 GLU HB3 1 29 LEU H 0.000 . 3.500 2.478 2.478 2.478 . 0 0 "[ ]" 1
183 1 28 GLU HB3 1 30 TYR H 0.000 . 5.000 4.492 4.492 4.492 . 0 0 "[ ]" 1
184 1 28 GLU H 1 28 GLU HB2 0.000 . 2.700 2.717 2.717 2.717 0.017 1 0 "[ ]" 1
185 1 28 GLU HB2 1 29 LEU H 0.000 . 3.500 3.561 3.561 3.561 0.061 1 0 "[ ]" 1
186 1 28 GLU HB2 1 30 TYR H 0.000 . 5.000 5.105 5.105 5.105 0.105 1 0 "[ ]" 1
187 1 28 GLU H 1 28 GLU QG 0.000 . 4.500 4.058 4.058 4.058 . 0 0 "[ ]" 1
188 1 28 GLU QG 1 31 ARG H 0.000 . 4.500 4.230 4.230 4.230 . 0 0 "[ ]" 1
189 1 28 GLU H 1 29 LEU HB3 0.000 . 5.000 3.574 3.574 3.574 . 0 0 "[ ]" 1
190 1 28 GLU H 1 29 LEU HB2 0.000 . 5.000 5.153 5.153 5.153 0.153 1 0 "[ ]" 1
191 1 28 GLU H 1 29 LEU H 0.000 . 3.500 2.004 2.004 2.004 . 0 0 "[ ]" 1
192 1 29 LEU HA 1 30 TYR H 0.000 . 3.500 3.391 3.391 3.391 . 0 0 "[ ]" 1
193 1 29 LEU HA 1 31 ARG H 0.000 . 5.000 4.428 4.428 4.428 . 0 0 "[ ]" 1
194 1 29 LEU H 1 29 LEU HB3 0.000 . 3.500 1.895 1.895 1.895 . 0 0 "[ ]" 1
195 1 29 LEU H 1 29 LEU HB2 0.000 . 3.500 3.229 3.229 3.229 . 0 0 "[ ]" 1
196 1 29 LEU QB 1 30 TYR QD 0.000 . 6.800 4.787 4.787 4.787 . 0 0 "[ ]" 1
197 1 29 LEU QB 1 30 TYR QE 0.000 . 8.000 5.839 5.839 5.839 . 0 0 "[ ]" 1
198 1 29 LEU QB 1 30 TYR H 0.000 . 4.500 3.461 3.461 3.461 . 0 0 "[ ]" 1
199 1 29 LEU MD1 1 68 ASN H 0.000 . 6.500 5.235 5.235 5.235 . 0 0 "[ ]" 1
200 1 29 LEU MD1 1 70 THR MG 0.000 . 6.500 4.377 4.377 4.377 . 0 0 "[ ]" 1
201 1 29 LEU H 1 29 LEU MD2 0.000 . 5.000 3.456 3.456 3.456 . 0 0 "[ ]" 1
202 1 29 LEU MD2 1 30 TYR QD 0.000 . 8.500 3.286 3.286 3.286 . 0 0 "[ ]" 1
203 1 29 LEU MD2 1 30 TYR QE 0.000 . 8.500 4.444 4.444 4.444 . 0 0 "[ ]" 1
204 1 29 LEU MD2 1 70 THR MG 0.000 . 8.000 4.209 4.209 4.209 . 0 0 "[ ]" 1
205 1 29 LEU MD2 1 73 PHE QB 0.000 . 6.500 4.846 4.846 4.846 . 0 0 "[ ]" 1
206 1 29 LEU MD2 1 73 PHE QD 0.000 . 7.300 3.648 3.648 3.648 . 0 0 "[ ]" 1
207 1 29 LEU MD2 1 73 PHE QE 0.000 . 7.300 2.885 2.885 2.885 . 0 0 "[ ]" 1
208 1 29 LEU H 1 29 LEU HG 0.000 . 3.500 3.398 3.398 3.398 . 0 0 "[ ]" 1
209 1 29 LEU HG 1 30 TYR H 0.000 . 3.500 2.770 2.770 2.770 . 0 0 "[ ]" 1
210 1 29 LEU H 1 30 TYR H 0.000 . 3.500 2.685 2.685 2.685 . 0 0 "[ ]" 1
211 1 30 TYR HA 1 31 ARG H 0.000 . 3.500 3.122 3.122 3.122 . 0 0 "[ ]" 1
212 1 30 TYR HA 1 33 ARG HB3 0.000 . 5.000 2.925 2.925 2.925 . 0 0 "[ ]" 1
213 1 30 TYR HA 1 33 ARG HB2 0.000 . 5.000 1.856 1.856 1.856 . 0 0 "[ ]" 1
214 1 30 TYR HA 1 33 ARG H 0.000 . 3.500 3.510 3.510 3.510 0.010 1 0 "[ ]" 1
215 1 30 TYR H 1 30 TYR HB3 0.000 . 3.500 3.577 3.577 3.577 0.077 1 0 "[ ]" 1
216 1 30 TYR HB3 1 31 ARG H 0.000 . 5.000 4.053 4.053 4.053 . 0 0 "[ ]" 1
217 1 30 TYR HB3 1 33 ARG H 0.000 . 5.000 3.798 3.798 3.798 . 0 0 "[ ]" 1
218 1 30 TYR H 1 30 TYR HB2 0.000 . 3.500 2.652 2.652 2.652 . 0 0 "[ ]" 1
219 1 30 TYR HB2 1 31 ARG H 0.000 . 5.000 3.840 3.840 3.840 . 0 0 "[ ]" 1
220 1 30 TYR HB2 1 33 ARG H 0.000 . 5.000 5.048 5.048 5.048 0.048 1 0 "[ ]" 1
221 1 30 TYR QB 1 32 GLY H 0.000 . 6.000 5.468 5.468 5.468 . 0 0 "[ ]" 1
222 1 30 TYR H 1 30 TYR QD 0.000 . 5.500 4.214 4.214 4.214 . 0 0 "[ ]" 1
223 1 30 TYR QD 1 31 ARG H 0.000 . 7.000 4.664 4.664 4.664 . 0 0 "[ ]" 1
224 1 30 TYR QD 1 36 ASP QB 0.000 . 4.700 3.325 3.325 3.325 . 0 0 "[ ]" 1
225 1 30 TYR QD 1 37 MET HA 0.000 . 7.000 5.098 5.098 5.098 . 0 0 "[ ]" 1
226 1 30 TYR QD 1 37 MET QB 0.000 . 5.500 2.769 2.769 2.769 . 0 0 "[ ]" 1
227 1 30 TYR QD 1 37 MET QG 0.000 . 5.500 2.288 2.288 2.288 . 0 0 "[ ]" 1
228 1 30 TYR H 1 30 TYR QE 0.000 . 7.000 6.091 6.091 6.091 . 0 0 "[ ]" 1
229 1 30 TYR QE 1 34 GLU HA 0.000 . 7.000 6.565 6.565 6.565 . 0 0 "[ ]" 1
230 1 30 TYR QE 1 36 ASP QB 0.000 . 4.700 2.820 2.820 2.820 . 0 0 "[ ]" 1
231 1 30 TYR QE 1 37 MET HA 0.000 . 7.000 4.026 4.026 4.026 . 0 0 "[ ]" 1
232 1 30 TYR QE 1 63 LEU MD1 0.000 . 7.000 2.086 2.086 2.086 . 0 0 "[ ]" 1
233 1 30 TYR QE 1 63 LEU MD2 0.000 . 7.000 3.994 3.994 3.994 . 0 0 "[ ]" 1
234 1 30 TYR QE 1 66 CYS HA 0.000 . 5.500 5.288 5.288 5.288 . 0 0 "[ ]" 1
235 1 30 TYR QE 1 66 CYS QB 0.000 . 7.000 3.076 3.076 3.076 . 0 0 "[ ]" 1
236 1 30 TYR H 1 31 ARG H 0.000 . 3.500 1.732 1.732 1.732 . 0 0 "[ ]" 1
237 1 31 ARG HA 1 32 GLY H 0.000 . 5.000 3.536 3.536 3.536 . 0 0 "[ ]" 1
238 1 31 ARG HA 1 33 ARG H 0.000 . 3.500 3.627 3.627 3.627 0.127 1 0 "[ ]" 1
239 1 31 ARG H 1 31 ARG HB3 0.000 . 2.700 2.652 2.652 2.652 . 0 0 "[ ]" 1
240 1 31 ARG H 1 31 ARG HB2 0.000 . 2.700 2.343 2.343 2.343 . 0 0 "[ ]" 1
241 1 31 ARG H 1 31 ARG HD3 0.000 . 5.000 4.626 4.626 4.626 . 0 0 "[ ]" 1
242 1 31 ARG H 1 32 GLY H 0.000 . 5.000 3.503 3.503 3.503 . 0 0 "[ ]" 1
243 1 31 ARG H 1 33 ARG QB 0.000 . 4.500 3.852 3.852 3.852 . 0 0 "[ ]" 1
244 1 32 GLY QA 1 33 ARG H 0.000 . 4.500 2.891 2.891 2.891 . 0 0 "[ ]" 1
245 1 32 GLY QA 1 34 GLU H 0.000 . 6.000 3.490 3.490 3.490 . 0 0 "[ ]" 1
246 1 32 GLY QA 1 35 ALA H 0.000 . 6.000 5.313 5.313 5.313 . 0 0 "[ ]" 1
247 1 32 GLY H 1 33 ARG H 0.000 . 3.500 2.705 2.705 2.705 . 0 0 "[ ]" 1
248 1 33 ARG HA 1 33 ARG QD 0.000 . 4.500 3.424 3.424 3.424 . 0 0 "[ ]" 1
249 1 33 ARG H 1 33 ARG HB3 0.000 . 3.500 3.464 3.464 3.464 . 0 0 "[ ]" 1
250 1 33 ARG H 1 33 ARG HB2 0.000 . 3.500 2.193 2.193 2.193 . 0 0 "[ ]" 1
251 1 33 ARG QB 1 34 GLU H 0.000 . 6.000 3.486 3.486 3.486 . 0 0 "[ ]" 1
252 1 33 ARG H 1 33 ARG QD 0.000 . 6.000 4.631 4.631 4.631 . 0 0 "[ ]" 1
253 1 33 ARG H 1 33 ARG QG 0.000 . 3.500 3.213 3.213 3.213 . 0 0 "[ ]" 1
254 1 33 ARG H 1 34 GLU H 0.000 . 3.500 2.248 2.248 2.248 . 0 0 "[ ]" 1
255 1 34 GLU HA 1 34 GLU HG3 0.000 . 3.500 2.197 2.197 2.197 . 0 0 "[ ]" 1
256 1 34 GLU HA 1 34 GLU HG2 0.000 . 3.500 2.693 2.693 2.693 . 0 0 "[ ]" 1
257 1 34 GLU HA 1 35 ALA H 0.000 . 5.000 3.510 3.510 3.510 . 0 0 "[ ]" 1
258 1 34 GLU HA 1 36 ASP H 0.000 . 5.000 3.999 3.999 3.999 . 0 0 "[ ]" 1
259 1 34 GLU HA 1 37 MET QB 0.000 . 6.000 4.407 4.407 4.407 . 0 0 "[ ]" 1
260 1 34 GLU HA 1 37 MET H 0.000 . 5.000 4.440 4.440 4.440 . 0 0 "[ ]" 1
261 1 34 GLU H 1 34 GLU HB3 0.000 . 3.500 3.211 3.211 3.211 . 0 0 "[ ]" 1
262 1 34 GLU H 1 34 GLU HB2 0.000 . 3.500 1.964 1.964 1.964 . 0 0 "[ ]" 1
263 1 34 GLU H 1 35 ALA H 0.000 . 3.500 2.891 2.891 2.891 . 0 0 "[ ]" 1
264 1 35 ALA HA 1 36 ASP H 0.000 . 3.500 3.264 3.264 3.264 . 0 0 "[ ]" 1
265 1 35 ALA HA 1 37 MET H 0.000 . 3.500 3.569 3.569 3.569 0.069 1 0 "[ ]" 1
266 1 35 ALA MB 1 36 ASP H 0.000 . 5.000 3.311 3.311 3.311 . 0 0 "[ ]" 1
267 1 35 ALA H 1 36 ASP H 0.000 . 3.500 2.279 2.279 2.279 . 0 0 "[ ]" 1
268 1 36 ASP HA 1 37 MET H 0.000 . 3.500 3.369 3.369 3.369 . 0 0 "[ ]" 1
269 1 36 ASP H 1 36 ASP QB 0.000 . 3.300 2.062 2.062 2.062 . 0 0 "[ ]" 1
270 1 36 ASP QB 1 37 MET H 0.000 . 4.500 3.247 3.247 3.247 . 0 0 "[ ]" 1
271 1 36 ASP H 1 37 MET H 0.000 . 2.700 2.275 2.275 2.275 . 0 0 "[ ]" 1
272 1 37 MET HA 1 38 PRO HD3 0.000 . 3.500 1.626 1.626 1.626 . 0 0 "[ ]" 1
273 1 37 MET HA 1 38 PRO HD2 0.000 . 3.500 2.652 2.652 2.652 . 0 0 "[ ]" 1
274 1 37 MET H 1 37 MET QG 0.000 . 4.500 3.998 3.998 3.998 . 0 0 "[ ]" 1
275 1 38 PRO HB3 1 39 ASP H 0.000 . 3.500 3.541 3.541 3.541 0.041 1 0 "[ ]" 1
276 1 38 PRO HB2 1 39 ASP H 0.000 . 3.500 2.723 2.723 2.723 . 0 0 "[ ]" 1
277 1 38 PRO QB 1 41 VAL MG1 0.000 . 7.500 4.552 4.552 4.552 . 0 0 "[ ]" 1
278 1 39 ASP HA 1 40 GLU H 0.000 . 3.500 2.705 2.705 2.705 . 0 0 "[ ]" 1
279 1 39 ASP H 1 39 ASP QB 0.000 . 3.300 3.010 3.010 3.010 . 0 0 "[ ]" 1
280 1 39 ASP QB 1 40 GLU H 0.000 . 4.500 3.949 3.949 3.949 . 0 0 "[ ]" 1
281 1 39 ASP QB 1 86 LYS H 0.000 . 6.000 5.217 5.217 5.217 . 0 0 "[ ]" 1
282 1 39 ASP H 1 40 GLU H 0.000 . 3.500 3.054 3.054 3.054 . 0 0 "[ ]" 1
283 1 40 GLU HA 1 41 VAL H 0.000 . 2.700 2.716 2.716 2.716 0.016 1 0 "[ ]" 1
284 1 40 GLU H 1 40 GLU HB3 0.000 . 3.500 3.724 3.724 3.724 0.224 1 0 "[ ]" 1
285 1 40 GLU H 1 40 GLU HB2 0.000 . 3.500 2.557 2.557 2.557 . 0 0 "[ ]" 1
286 1 40 GLU QB 1 41 VAL H 0.000 . 4.500 3.896 3.896 3.896 . 0 0 "[ ]" 1
287 1 40 GLU H 1 41 VAL MG1 0.000 . 6.500 4.109 4.109 4.109 . 0 0 "[ ]" 1
288 1 40 GLU H 1 41 VAL H 0.000 . 5.000 2.867 2.867 2.867 . 0 0 "[ ]" 1
289 1 41 VAL HA 1 42 ASN H 0.000 . 3.500 2.755 2.755 2.755 . 0 0 "[ ]" 1
290 1 41 VAL HA 1 44 ASP QB 0.000 . 6.000 5.463 5.463 5.463 . 0 0 "[ ]" 1
291 1 41 VAL HA 1 62 LEU QD 0.000 . 5.000 3.600 3.600 3.600 . 0 0 "[ ]" 1
292 1 41 VAL H 1 41 VAL HB 0.000 . 3.500 3.301 3.301 3.301 . 0 0 "[ ]" 1
293 1 41 VAL MG1 1 59 ILE MG 0.000 . 8.000 4.271 4.271 4.271 . 0 0 "[ ]" 1
294 1 41 VAL MG2 1 42 ASN H 0.000 . 5.000 3.759 3.759 3.759 . 0 0 "[ ]" 1
295 1 41 VAL MG2 1 59 ILE MD 0.000 . 7.500 3.906 3.906 3.906 . 0 0 "[ ]" 1
296 1 41 VAL H 1 43 ILE QG 0.000 . 6.000 2.456 2.456 2.456 . 0 0 "[ ]" 1
297 1 42 ASN HA 1 45 GLU QB 0.000 . 6.000 2.597 2.597 2.597 . 0 0 "[ ]" 1
298 1 42 ASN H 1 42 ASN HB3 0.000 . 3.500 3.507 3.507 3.507 0.007 1 0 "[ ]" 1
299 1 42 ASN H 1 42 ASN HB2 0.000 . 3.500 2.750 2.750 2.750 . 0 0 "[ ]" 1
300 1 42 ASN QB 1 43 ILE H 0.000 . 6.000 2.948 2.948 2.948 . 0 0 "[ ]" 1
301 1 42 ASN QB 1 44 ASP H 0.000 . 6.000 4.489 4.489 4.489 . 0 0 "[ ]" 1
302 1 42 ASN QB 1 45 GLU H 0.000 . 4.500 4.066 4.066 4.066 . 0 0 "[ ]" 1
303 1 43 ILE HA 1 44 ASP H 0.000 . 3.500 3.513 3.513 3.513 0.013 1 0 "[ ]" 1
304 1 43 ILE HA 1 46 LEU QB 0.000 . 6.000 2.795 2.795 2.795 . 0 0 "[ ]" 1
305 1 43 ILE HA 1 46 LEU HG 0.000 . 5.000 4.892 4.892 4.892 . 0 0 "[ ]" 1
306 1 43 ILE HA 1 46 LEU H 0.000 . 5.000 4.301 4.301 4.301 . 0 0 "[ ]" 1
307 1 43 ILE HA 1 47 LEU H 0.000 . 5.000 3.934 3.934 3.934 . 0 0 "[ ]" 1
308 1 43 ILE H 1 43 ILE HB 0.000 . 3.500 3.376 3.376 3.376 . 0 0 "[ ]" 1
309 1 43 ILE HB 1 44 ASP H 0.000 . 3.500 2.796 2.796 2.796 . 0 0 "[ ]" 1
310 1 43 ILE H 1 43 ILE MD 0.000 . 5.000 1.878 1.878 1.878 . 0 0 "[ ]" 1
311 1 43 ILE H 1 43 ILE HG13 0.000 . 3.500 3.150 3.150 3.150 . 0 0 "[ ]" 1
312 1 43 ILE H 1 43 ILE HG12 0.000 . 3.500 1.631 1.631 1.631 . 0 0 "[ ]" 1
313 1 43 ILE QG 1 44 ASP H 0.000 . 6.000 2.728 2.728 2.728 . 0 0 "[ ]" 1
314 1 43 ILE MG 1 44 ASP H 0.000 . 5.000 4.097 4.097 4.097 . 0 0 "[ ]" 1
315 1 43 ILE H 1 44 ASP H 0.000 . 3.500 2.963 2.963 2.963 . 0 0 "[ ]" 1
316 1 43 ILE H 1 45 GLU H 0.000 . 5.000 4.704 4.704 4.704 . 0 0 "[ ]" 1
317 1 44 ASP HA 1 45 GLU H 0.000 . 3.500 3.594 3.594 3.594 0.094 1 0 "[ ]" 1
318 1 44 ASP HA 1 46 LEU H 0.000 . 5.000 5.008 5.008 5.008 0.008 1 0 "[ ]" 1
319 1 44 ASP HA 1 47 LEU HB3 0.000 . 3.500 3.385 3.385 3.385 . 0 0 "[ ]" 1
320 1 44 ASP HA 1 47 LEU HB2 0.000 . 3.500 2.454 2.454 2.454 . 0 0 "[ ]" 1
321 1 44 ASP HA 1 47 LEU H 0.000 . 5.000 3.684 3.684 3.684 . 0 0 "[ ]" 1
322 1 44 ASP HA 1 77 LEU MD1 0.000 . 3.700 2.105 2.105 2.105 . 0 0 "[ ]" 1
323 1 44 ASP H 1 44 ASP HB3 0.000 . 3.500 2.779 2.779 2.779 . 0 0 "[ ]" 1
324 1 44 ASP HB3 1 45 GLU H 0.000 . 3.500 2.180 2.180 2.180 . 0 0 "[ ]" 1
325 1 44 ASP H 1 44 ASP HB2 0.000 . 3.500 2.080 2.080 2.080 . 0 0 "[ ]" 1
326 1 44 ASP HB2 1 45 GLU H 0.000 . 3.500 3.335 3.335 3.335 . 0 0 "[ ]" 1
327 1 44 ASP H 1 45 GLU H 0.000 . 3.500 2.773 2.773 2.773 . 0 0 "[ ]" 1
328 1 45 GLU HA 1 46 LEU H 0.000 . 5.000 3.581 3.581 3.581 . 0 0 "[ ]" 1
329 1 45 GLU HA 1 48 GLU H 0.000 . 2.700 2.899 2.899 2.899 0.199 1 0 "[ ]" 1
330 1 45 GLU H 1 45 GLU QB 0.000 . 3.300 1.976 1.976 1.976 . 0 0 "[ ]" 1
331 1 45 GLU H 1 46 LEU H 0.000 . 3.500 2.703 2.703 2.703 . 0 0 "[ ]" 1
332 1 45 GLU H 1 47 LEU H 0.000 . 5.000 3.692 3.692 3.692 . 0 0 "[ ]" 1
333 1 46 LEU HA 1 49 LEU H 0.000 . 3.500 3.514 3.514 3.514 0.014 1 0 "[ ]" 1
334 1 46 LEU HB3 1 47 LEU H 0.000 . 3.500 3.563 3.563 3.563 0.063 1 0 "[ ]" 1
335 1 46 LEU HB2 1 47 LEU H 0.000 . 3.500 2.782 2.782 2.782 . 0 0 "[ ]" 1
336 1 46 LEU QB 1 49 LEU H 0.000 . 6.000 4.656 4.656 4.656 . 0 0 "[ ]" 1
337 1 46 LEU H 1 46 LEU MD1 0.000 . 5.000 3.673 3.673 3.673 . 0 0 "[ ]" 1
338 1 46 LEU MD1 1 59 ILE MG 0.000 . 5.700 3.852 3.852 3.852 . 0 0 "[ ]" 1
339 1 46 LEU H 1 46 LEU MD2 0.000 . 5.000 3.407 3.407 3.407 . 0 0 "[ ]" 1
340 1 46 LEU H 1 46 LEU HG 0.000 . 2.700 2.379 2.379 2.379 . 0 0 "[ ]" 1
341 1 46 LEU H 1 47 LEU H 0.000 . 3.500 2.655 2.655 2.655 . 0 0 "[ ]" 1
342 1 47 LEU HA 1 47 LEU MD1 0.000 . 4.200 1.850 1.850 1.850 . 0 0 "[ ]" 1
343 1 47 LEU HB3 1 48 GLU H 0.000 . 3.500 2.994 2.994 2.994 . 0 0 "[ ]" 1
344 1 47 LEU HB2 1 48 GLU H 0.000 . 3.500 3.228 3.228 3.228 . 0 0 "[ ]" 1
345 1 47 LEU H 1 47 LEU MD1 0.000 . 5.000 3.970 3.970 3.970 . 0 0 "[ ]" 1
346 1 47 LEU H 1 47 LEU MD2 0.000 . 5.000 2.872 2.872 2.872 . 0 0 "[ ]" 1
347 1 47 LEU H 1 47 LEU HG 0.000 . 5.000 4.390 4.390 4.390 . 0 0 "[ ]" 1
348 1 47 LEU H 1 48 GLU H 0.000 . 3.500 2.558 2.558 2.558 . 0 0 "[ ]" 1
349 1 48 GLU H 1 48 GLU HA 0.000 . 2.700 2.927 2.927 2.927 0.227 1 0 "[ ]" 1
350 1 48 GLU HA 1 49 LEU H 0.000 . 3.500 3.190 3.190 3.190 . 0 0 "[ ]" 1
351 1 48 GLU H 1 48 GLU QB 0.000 . 3.300 2.023 2.023 2.023 . 0 0 "[ ]" 1
352 1 48 GLU H 1 48 GLU QG 0.000 . 4.500 3.626 3.626 3.626 . 0 0 "[ ]" 1
353 1 48 GLU H 1 49 LEU H 0.000 . 2.700 2.697 2.697 2.697 . 0 0 "[ ]" 1
354 1 49 LEU HA 1 49 LEU HG 0.000 . 3.500 2.348 2.348 2.348 . 0 0 "[ ]" 1
355 1 49 LEU HA 1 50 GLU H 0.000 . 2.700 2.333 2.333 2.333 . 0 0 "[ ]" 1
356 1 49 LEU HA 1 51 SER H 0.000 . 5.000 3.821 3.821 3.821 . 0 0 "[ ]" 1
357 1 49 LEU H 1 49 LEU QB 0.000 . 2.700 1.994 1.994 1.994 . 0 0 "[ ]" 1
358 1 49 LEU QB 1 50 GLU H 0.000 . 6.000 3.027 3.027 3.027 . 0 0 "[ ]" 1
359 1 49 LEU QB 1 51 SER H 0.000 . 6.000 2.267 2.267 2.267 . 0 0 "[ ]" 1
360 1 49 LEU QB 1 54 GLU H 0.000 . 6.000 5.358 5.358 5.358 . 0 0 "[ ]" 1
361 1 49 LEU H 1 49 LEU QD 0.000 . 5.200 2.632 2.632 2.632 . 0 0 "[ ]" 1
362 1 49 LEU QD 1 50 GLU H 0.000 . 5.900 3.612 3.612 3.612 . 0 0 "[ ]" 1
363 1 49 LEU QD 1 54 GLU H 0.000 . 7.400 4.747 4.747 4.747 . 0 0 "[ ]" 1
364 1 49 LEU QD 1 55 ARG H 0.000 . 5.900 3.516 3.516 3.516 . 0 0 "[ ]" 1
365 1 49 LEU H 1 49 LEU HG 0.000 . 5.000 4.329 4.329 4.329 . 0 0 "[ ]" 1
366 1 49 LEU HG 1 50 GLU H 0.000 . 5.000 2.975 2.975 2.975 . 0 0 "[ ]" 1
367 1 49 LEU HG 1 51 SER H 0.000 . 3.500 3.525 3.525 3.525 0.025 1 0 "[ ]" 1
368 1 49 LEU H 1 51 SER H 0.000 . 5.000 5.015 5.015 5.015 0.015 1 0 "[ ]" 1
369 1 49 LEU H 1 78 LEU MD1 0.000 . 6.500 5.469 5.469 5.469 . 0 0 "[ ]" 1
370 1 50 GLU HA 1 51 SER H 0.000 . 3.500 3.387 3.387 3.387 . 0 0 "[ ]" 1
371 1 50 GLU QB 1 51 SER H 0.000 . 4.500 3.201 3.201 3.201 . 0 0 "[ ]" 1
372 1 50 GLU H 1 50 GLU QG 0.000 . 4.500 3.737 3.737 3.737 . 0 0 "[ ]" 1
373 1 50 GLU QG 1 51 SER H 0.000 . 6.000 4.562 4.562 4.562 . 0 0 "[ ]" 1
374 1 50 GLU H 1 51 SER QB 0.000 . 6.000 3.997 3.997 3.997 . 0 0 "[ ]" 1
375 1 50 GLU H 1 51 SER H 0.000 . 3.500 2.402 2.402 2.402 . 0 0 "[ ]" 1
376 1 51 SER HA 1 51 SER HB3 0.000 . 2.700 2.669 2.669 2.669 . 0 0 "[ ]" 1
377 1 51 SER HA 1 51 SER HB2 0.000 . 2.700 2.320 2.320 2.320 . 0 0 "[ ]" 1
378 1 51 SER HA 1 54 GLU HB3 0.000 . 5.000 4.981 4.981 4.981 . 0 0 "[ ]" 1
379 1 51 SER HA 1 54 GLU HB2 0.000 . 5.000 5.014 5.014 5.014 0.014 1 0 "[ ]" 1
380 1 51 SER H 1 51 SER HB3 0.000 . 3.500 2.094 2.094 2.094 . 0 0 "[ ]" 1
381 1 51 SER H 1 51 SER HB2 0.000 . 3.500 3.448 3.448 3.448 . 0 0 "[ ]" 1
382 1 51 SER QB 1 53 GLU H 0.000 . 6.000 3.709 3.709 3.709 . 0 0 "[ ]" 1
383 1 51 SER H 1 52 GLU H 0.000 . 5.000 4.399 4.399 4.399 . 0 0 "[ ]" 1
384 1 52 GLU HA 1 53 GLU H 0.000 . 5.000 3.578 3.578 3.578 . 0 0 "[ ]" 1
385 1 53 GLU HA 1 56 SER H 0.000 . 2.700 2.823 2.823 2.823 0.123 1 0 "[ ]" 1
386 1 53 GLU H 1 53 GLU HB3 0.000 . 3.500 2.996 2.996 2.996 . 0 0 "[ ]" 1
387 1 53 GLU H 1 53 GLU HB2 0.000 . 3.500 2.608 2.608 2.608 . 0 0 "[ ]" 1
388 1 53 GLU H 1 53 GLU QG 0.000 . 4.500 4.039 4.039 4.039 . 0 0 "[ ]" 1
389 1 53 GLU H 1 54 GLU H 0.000 . 3.500 1.879 1.879 1.879 . 0 0 "[ ]" 1
390 1 54 GLU HA 1 54 GLU HG3 0.000 . 3.500 2.403 2.403 2.403 . 0 0 "[ ]" 1
391 1 54 GLU HA 1 54 GLU HG2 0.000 . 3.500 2.876 2.876 2.876 . 0 0 "[ ]" 1
392 1 54 GLU HA 1 55 ARG H 0.000 . 3.500 3.468 3.468 3.468 . 0 0 "[ ]" 1
393 1 54 GLU HA 1 57 ARG H 0.000 . 2.700 2.855 2.855 2.855 0.155 1 0 "[ ]" 1
394 1 54 GLU QB 1 55 ARG H 0.000 . 4.500 2.761 2.761 2.761 . 0 0 "[ ]" 1
395 1 54 GLU H 1 54 GLU QG 0.000 . 4.500 3.889 3.889 3.889 . 0 0 "[ ]" 1
396 1 54 GLU H 1 55 ARG H 0.000 . 3.500 2.531 2.531 2.531 . 0 0 "[ ]" 1
397 1 54 GLU H 1 56 SER H 0.000 . 5.000 4.115 4.115 4.115 . 0 0 "[ ]" 1
398 1 55 ARG HA 1 58 LYS H 0.000 . 5.000 3.956 3.956 3.956 . 0 0 "[ ]" 1
399 1 55 ARG QB 1 56 SER H 0.000 . 4.500 3.279 3.279 3.279 . 0 0 "[ ]" 1
400 1 55 ARG H 1 55 ARG QD 0.000 . 6.000 3.783 3.783 3.783 . 0 0 "[ ]" 1
401 1 55 ARG QD 1 56 SER H 0.000 . 6.000 3.867 3.867 3.867 . 0 0 "[ ]" 1
402 1 55 ARG H 1 55 ARG HG3 0.000 . 3.500 3.463 3.463 3.463 . 0 0 "[ ]" 1
403 1 55 ARG HG3 1 56 SER H 0.000 . 3.500 2.147 2.147 2.147 . 0 0 "[ ]" 1
404 1 55 ARG H 1 55 ARG HG2 0.000 . 3.500 2.198 2.198 2.198 . 0 0 "[ ]" 1
405 1 55 ARG HG2 1 56 SER H 0.000 . 3.500 1.845 1.845 1.845 . 0 0 "[ ]" 1
406 1 55 ARG H 1 56 SER H 0.000 . 3.500 2.525 2.525 2.525 . 0 0 "[ ]" 1
407 1 55 ARG H 1 57 ARG H 0.000 . 3.500 3.581 3.581 3.581 0.081 1 0 "[ ]" 1
408 1 56 SER HA 1 57 ARG H 0.000 . 3.500 3.503 3.503 3.503 0.003 1 0 "[ ]" 1
409 1 56 SER HA 1 59 ILE HB 0.000 . 3.500 2.256 2.256 2.256 . 0 0 "[ ]" 1
410 1 56 SER HA 1 59 ILE MD 0.000 . 5.000 4.276 4.276 4.276 . 0 0 "[ ]" 1
411 1 56 SER HA 1 59 ILE QG 0.000 . 6.000 2.641 2.641 2.641 . 0 0 "[ ]" 1
412 1 56 SER HA 1 59 ILE H 0.000 . 3.500 3.238 3.238 3.238 . 0 0 "[ ]" 1
413 1 56 SER H 1 56 SER QB 0.000 . 3.300 2.084 2.084 2.084 . 0 0 "[ ]" 1
414 1 56 SER H 1 57 ARG H 0.000 . 3.500 2.439 2.439 2.439 . 0 0 "[ ]" 1
415 1 56 SER H 1 59 ILE H 0.000 . 5.000 4.848 4.848 4.848 . 0 0 "[ ]" 1
416 1 57 ARG H 1 57 ARG HA 0.000 . 2.700 2.845 2.845 2.845 0.145 1 0 "[ ]" 1
417 1 57 ARG HA 1 58 LYS H 0.000 . 3.500 3.559 3.559 3.559 0.059 1 0 "[ ]" 1
418 1 57 ARG HA 1 60 GLN H 0.000 . 3.500 3.551 3.551 3.551 0.051 1 0 "[ ]" 1
419 1 57 ARG H 1 57 ARG QB 0.000 . 3.300 2.169 2.169 2.169 . 0 0 "[ ]" 1
420 1 57 ARG H 1 57 ARG QD 0.000 . 6.000 4.292 4.292 4.292 . 0 0 "[ ]" 1
421 1 58 LYS HA 1 61 GLY H 0.000 . 3.500 3.499 3.499 3.499 . 0 0 "[ ]" 1
422 1 58 LYS QB 1 59 ILE H 0.000 . 4.500 2.643 2.643 2.643 . 0 0 "[ ]" 1
423 1 58 LYS H 1 58 LYS QD 0.000 . 3.700 3.147 3.147 3.147 . 0 0 "[ ]" 1
424 1 58 LYS H 1 59 ILE HA 0.000 . 5.000 5.145 5.145 5.145 0.145 1 0 "[ ]" 1
425 1 58 LYS H 1 59 ILE H 0.000 . 3.500 2.452 2.452 2.452 . 0 0 "[ ]" 1
426 1 59 ILE HA 1 60 GLN H 0.000 . 5.000 3.488 3.488 3.488 . 0 0 "[ ]" 1
427 1 59 ILE HA 1 61 GLY H 0.000 . 5.000 4.444 4.444 4.444 . 0 0 "[ ]" 1
428 1 59 ILE HA 1 62 LEU H 0.000 . 3.500 3.209 3.209 3.209 . 0 0 "[ ]" 1
429 1 59 ILE HA 1 63 LEU H 0.000 . 5.000 4.423 4.423 4.423 . 0 0 "[ ]" 1
430 1 59 ILE H 1 59 ILE HB 0.000 . 2.700 2.636 2.636 2.636 . 0 0 "[ ]" 1
431 1 59 ILE HB 1 60 GLN H 0.000 . 3.500 2.861 2.861 2.861 . 0 0 "[ ]" 1
432 1 59 ILE H 1 59 ILE MD 0.000 . 5.000 2.306 2.306 2.306 . 0 0 "[ ]" 1
433 1 59 ILE MD 1 60 GLN H 0.000 . 5.000 4.121 4.121 4.121 . 0 0 "[ ]" 1
434 1 59 ILE H 1 59 ILE QG 0.000 . 2.700 1.841 1.841 1.841 . 0 0 "[ ]" 1
435 1 59 ILE MG 1 61 GLY H 0.000 . 6.500 5.385 5.385 5.385 . 0 0 "[ ]" 1
436 1 59 ILE MG 1 73 PHE QE 0.000 . 8.500 4.405 4.405 4.405 . 0 0 "[ ]" 1
437 1 59 ILE MG 1 74 VAL HA 0.000 . 6.500 4.768 4.768 4.768 . 0 0 "[ ]" 1
438 1 59 ILE H 1 60 GLN H 0.000 . 3.500 2.495 2.495 2.495 . 0 0 "[ ]" 1
439 1 59 ILE H 1 61 GLY H 0.000 . 5.000 4.314 4.314 4.314 . 0 0 "[ ]" 1
440 1 60 GLN HA 1 63 LEU H 0.000 . 5.000 4.326 4.326 4.326 . 0 0 "[ ]" 1
441 1 60 GLN QB 1 61 GLY H 0.000 . 4.500 2.453 2.453 2.453 . 0 0 "[ ]" 1
442 1 60 GLN H 1 60 GLN QG 0.000 . 4.500 3.908 3.908 3.908 . 0 0 "[ ]" 1
443 1 60 GLN QG 1 61 GLY H 0.000 . 4.500 3.297 3.297 3.297 . 0 0 "[ ]" 1
444 1 60 GLN H 1 61 GLY H 0.000 . 3.500 2.639 2.639 2.639 . 0 0 "[ ]" 1
445 1 61 GLY QA 1 62 LEU H 0.000 . 4.500 2.909 2.909 2.909 . 0 0 "[ ]" 1
446 1 61 GLY QA 1 64 LYS H 0.000 . 6.000 3.375 3.375 3.375 . 0 0 "[ ]" 1
447 1 61 GLY H 1 62 LEU QD 0.000 . 7.400 4.699 4.699 4.699 . 0 0 "[ ]" 1
448 1 61 GLY H 1 62 LEU H 0.000 . 3.500 2.435 2.435 2.435 . 0 0 "[ ]" 1
449 1 61 GLY H 1 63 LEU H 0.000 . 5.000 4.916 4.916 4.916 . 0 0 "[ ]" 1
450 1 61 GLY H 1 64 LYS H 0.000 . 5.000 4.808 4.808 4.808 . 0 0 "[ ]" 1
451 1 62 LEU HA 1 62 LEU HG 0.000 . 3.500 2.631 2.631 2.631 . 0 0 "[ ]" 1
452 1 62 LEU HA 1 63 LEU H 0.000 . 5.000 3.599 3.599 3.599 . 0 0 "[ ]" 1
453 1 62 LEU H 1 62 LEU QD 0.000 . 5.200 3.329 3.329 3.329 . 0 0 "[ ]" 1
454 1 62 LEU QD 1 63 LEU H 0.000 . 5.900 3.799 3.799 3.799 . 0 0 "[ ]" 1
455 1 62 LEU H 1 62 LEU HG 0.000 . 2.700 2.751 2.751 2.751 0.051 1 0 "[ ]" 1
456 1 62 LEU H 1 63 LEU H 0.000 . 3.500 2.937 2.937 2.937 . 0 0 "[ ]" 1
457 1 62 LEU H 1 64 LYS H 0.000 . 5.000 3.634 3.634 3.634 . 0 0 "[ ]" 1
458 1 63 LEU HA 1 64 LYS H 0.000 . 3.500 3.363 3.363 3.363 . 0 0 "[ ]" 1
459 1 63 LEU H 1 63 LEU MD1 0.000 . 5.000 3.947 3.947 3.947 . 0 0 "[ ]" 1
460 1 63 LEU MD1 1 64 LYS H 0.000 . 5.000 4.349 4.349 4.349 . 0 0 "[ ]" 1
461 1 63 LEU MD1 1 70 THR MG 0.000 . 6.000 3.769 3.769 3.769 . 0 0 "[ ]" 1
462 1 63 LEU H 1 63 LEU MD2 0.000 . 5.000 1.895 1.895 1.895 . 0 0 "[ ]" 1
463 1 63 LEU MD2 1 64 LYS H 0.000 . 5.000 2.966 2.966 2.966 . 0 0 "[ ]" 1
464 1 63 LEU MD2 1 70 THR HB 0.000 . 6.000 5.058 5.058 5.058 . 0 0 "[ ]" 1
465 1 63 LEU MD2 1 70 THR MG 0.000 . 6.500 3.518 3.518 3.518 . 0 0 "[ ]" 1
466 1 63 LEU MD2 1 73 PHE QD 0.000 . 7.300 5.430 5.430 5.430 . 0 0 "[ ]" 1
467 1 63 LEU MD2 1 73 PHE QE 0.000 . 7.300 5.081 5.081 5.081 . 0 0 "[ ]" 1
468 1 63 LEU H 1 63 LEU HG 0.000 . 3.500 2.866 2.866 2.866 . 0 0 "[ ]" 1
469 1 63 LEU H 1 64 LYS H 0.000 . 3.500 2.186 2.186 2.186 . 0 0 "[ ]" 1
470 1 64 LYS H 1 64 LYS QB 0.000 . 3.300 2.933 2.933 2.933 . 0 0 "[ ]" 1
471 1 64 LYS QB 1 65 SER H 0.000 . 6.000 2.301 2.301 2.301 . 0 0 "[ ]" 1
472 1 64 LYS H 1 65 SER H 0.000 . 5.000 4.691 4.691 4.691 . 0 0 "[ ]" 1
473 1 64 LYS H 1 66 CYS H 0.000 . 5.000 5.034 5.034 5.034 0.034 1 0 "[ ]" 1
474 1 65 SER HA 1 66 CYS H 0.000 . 3.500 3.572 3.572 3.572 0.072 1 0 "[ ]" 1
475 1 65 SER HA 1 68 ASN H 0.000 . 3.500 2.724 2.724 2.724 . 0 0 "[ ]" 1
476 1 65 SER QB 1 66 CYS H 0.000 . 4.500 2.334 2.334 2.334 . 0 0 "[ ]" 1
477 1 65 SER H 1 66 CYS H 0.000 . 3.500 3.187 3.187 3.187 . 0 0 "[ ]" 1
478 1 66 CYS HA 1 67 THR H 0.000 . 3.500 3.457 3.457 3.457 . 0 0 "[ ]" 1
479 1 66 CYS H 1 66 CYS HB3 0.000 . 3.500 3.526 3.526 3.526 0.026 1 0 "[ ]" 1
480 1 66 CYS H 1 66 CYS HB2 0.000 . 3.500 2.404 2.404 2.404 . 0 0 "[ ]" 1
481 1 66 CYS H 1 68 ASN H 0.000 . 5.000 4.283 4.283 4.283 . 0 0 "[ ]" 1
482 1 67 THR HA 1 68 ASN H 0.000 . 3.500 3.566 3.566 3.566 0.066 1 0 "[ ]" 1
483 1 67 THR H 1 68 ASN H 0.000 . 5.000 2.349 2.349 2.349 . 0 0 "[ ]" 1
484 1 68 ASN HA 1 69 PRO HD3 0.000 . 3.500 3.045 3.045 3.045 . 0 0 "[ ]" 1
485 1 68 ASN HA 1 69 PRO HD2 0.000 . 3.500 3.130 3.130 3.130 . 0 0 "[ ]" 1
486 1 69 PRO HB3 1 70 THR H 0.000 . 5.000 4.155 4.155 4.155 . 0 0 "[ ]" 1
487 1 69 PRO HB2 1 70 THR H 0.000 . 5.000 3.744 3.744 3.744 . 0 0 "[ ]" 1
488 1 69 PRO QB 1 71 GLU H 0.000 . 6.000 4.342 4.342 4.342 . 0 0 "[ ]" 1
489 1 69 PRO QG 1 70 THR H 0.000 . 6.000 4.729 4.729 4.729 . 0 0 "[ ]" 1
490 1 70 THR H 1 70 THR HA 0.000 . 2.700 2.947 2.947 2.947 0.247 1 0 "[ ]" 1
491 1 70 THR HA 1 71 GLU H 0.000 . 3.500 2.378 2.378 2.378 . 0 0 "[ ]" 1
492 1 70 THR HA 1 73 PHE HB3 0.000 . 5.000 3.344 3.344 3.344 . 0 0 "[ ]" 1
493 1 70 THR HA 1 73 PHE HB2 0.000 . 5.000 3.721 3.721 3.721 . 0 0 "[ ]" 1
494 1 70 THR HA 1 73 PHE H 0.000 . 3.500 3.440 3.440 3.440 . 0 0 "[ ]" 1
495 1 70 THR HB 1 74 VAL MG1 0.000 . 5.000 3.570 3.570 3.570 . 0 0 "[ ]" 1
496 1 70 THR MG 1 71 GLU H 0.000 . 6.500 4.017 4.017 4.017 . 0 0 "[ ]" 1
497 1 70 THR MG 1 74 VAL HA 0.000 . 6.500 5.256 5.256 5.256 . 0 0 "[ ]" 1
498 1 70 THR MG 1 74 VAL MG1 0.000 . 6.500 4.279 4.279 4.279 . 0 0 "[ ]" 1
499 1 70 THR H 1 71 GLU H 0.000 . 3.500 3.565 3.565 3.565 0.065 1 0 "[ ]" 1
500 1 71 GLU HA 1 72 ASN H 0.000 . 3.500 3.540 3.540 3.540 0.040 1 0 "[ ]" 1
501 1 71 GLU HA 1 74 VAL H 0.000 . 3.500 3.572 3.572 3.572 0.072 1 0 "[ ]" 1
502 1 71 GLU H 1 71 GLU QG 0.000 . 4.500 3.990 3.990 3.990 . 0 0 "[ ]" 1
503 1 71 GLU H 1 72 ASN H 0.000 . 5.000 2.059 2.059 2.059 . 0 0 "[ ]" 1
504 1 72 ASN HA 1 75 GLN QB 0.000 . 4.500 2.357 2.357 2.357 . 0 0 "[ ]" 1
505 1 72 ASN HA 1 75 GLN QG 0.000 . 6.000 4.146 4.146 4.146 . 0 0 "[ ]" 1
506 1 72 ASN HA 1 75 GLN H 0.000 . 3.500 3.297 3.297 3.297 . 0 0 "[ ]" 1
507 1 72 ASN QB 1 73 PHE H 0.000 . 4.500 2.890 2.890 2.890 . 0 0 "[ ]" 1
508 1 72 ASN H 1 73 PHE H 0.000 . 5.000 2.335 2.335 2.335 . 0 0 "[ ]" 1
509 1 73 PHE HA 1 74 VAL H 0.000 . 3.500 3.550 3.550 3.550 0.050 1 0 "[ ]" 1
510 1 73 PHE HA 1 76 GLU QB 0.000 . 6.000 2.729 2.729 2.729 . 0 0 "[ ]" 1
511 1 73 PHE HA 1 76 GLU H 0.000 . 3.500 3.357 3.357 3.357 . 0 0 "[ ]" 1
512 1 73 PHE H 1 73 PHE HB3 0.000 . 3.500 2.474 2.474 2.474 . 0 0 "[ ]" 1
513 1 73 PHE H 1 73 PHE HB2 0.000 . 3.500 2.463 2.463 2.463 . 0 0 "[ ]" 1
514 1 73 PHE QB 1 74 VAL H 0.000 . 4.500 2.469 2.469 2.469 . 0 0 "[ ]" 1
515 1 73 PHE H 1 73 PHE QD 0.000 . 5.500 4.148 4.148 4.148 . 0 0 "[ ]" 1
516 1 73 PHE QD 1 74 VAL MG1 0.000 . 8.500 4.439 4.439 4.439 . 0 0 "[ ]" 1
517 1 73 PHE QD 1 74 VAL H 0.000 . 7.000 3.389 3.389 3.389 . 0 0 "[ ]" 1
518 1 73 PHE H 1 74 VAL HB 0.000 . 5.000 4.964 4.964 4.964 . 0 0 "[ ]" 1
519 1 73 PHE H 1 74 VAL MG1 0.000 . 5.000 3.169 3.169 3.169 . 0 0 "[ ]" 1
520 1 73 PHE H 1 74 VAL H 0.000 . 3.500 2.429 2.429 2.429 . 0 0 "[ ]" 1
521 1 73 PHE H 1 75 GLN H 0.000 . 3.500 3.653 3.653 3.653 0.153 1 0 "[ ]" 1
522 1 74 VAL HA 1 75 GLN H 0.000 . 5.000 3.525 3.525 3.525 . 0 0 "[ ]" 1
523 1 74 VAL HA 1 77 LEU QB 0.000 . 6.000 2.451 2.451 2.451 . 0 0 "[ ]" 1
524 1 74 VAL HA 1 77 LEU H 0.000 . 5.000 3.341 3.341 3.341 . 0 0 "[ ]" 1
525 1 74 VAL H 1 74 VAL HB 0.000 . 3.500 2.659 2.659 2.659 . 0 0 "[ ]" 1
526 1 74 VAL MG1 1 75 GLN H 0.000 . 5.000 1.880 1.880 1.880 . 0 0 "[ ]" 1
527 1 74 VAL MG2 1 75 GLN H 0.000 . 5.000 3.434 3.434 3.434 . 0 0 "[ ]" 1
528 1 74 VAL H 1 75 GLN H 0.000 . 2.700 2.495 2.495 2.495 . 0 0 "[ ]" 1
529 1 75 GLN HA 1 78 LEU H 0.000 . 3.500 3.481 3.481 3.481 . 0 0 "[ ]" 1
530 1 75 GLN H 1 75 GLN QB 0.000 . 3.300 2.172 2.172 2.172 . 0 0 "[ ]" 1
531 1 75 GLN H 1 75 GLN QG 0.000 . 4.500 3.927 3.927 3.927 . 0 0 "[ ]" 1
532 1 75 GLN QG 1 76 GLU H 0.000 . 4.500 3.527 3.527 3.527 . 0 0 "[ ]" 1
533 1 75 GLN QG 1 77 LEU H 0.000 . 6.000 5.372 5.372 5.372 . 0 0 "[ ]" 1
534 1 75 GLN H 1 76 GLU H 0.000 . 2.700 2.655 2.655 2.655 . 0 0 "[ ]" 1
535 1 75 GLN H 1 77 LEU H 0.000 . 5.000 4.283 4.283 4.283 . 0 0 "[ ]" 1
536 1 75 GLN H 1 78 LEU MD2 0.000 . 6.500 5.248 5.248 5.248 . 0 0 "[ ]" 1
537 1 76 GLU HA 1 79 VAL H 0.000 . 3.500 3.124 3.124 3.124 . 0 0 "[ ]" 1
538 1 76 GLU QB 1 77 LEU H 0.000 . 4.500 2.387 2.387 2.387 . 0 0 "[ ]" 1
539 1 76 GLU H 1 76 GLU QG 0.000 . 3.700 3.396 3.396 3.396 . 0 0 "[ ]" 1
540 1 76 GLU H 1 77 LEU H 0.000 . 2.700 2.767 2.767 2.767 0.067 1 0 "[ ]" 1
541 1 77 LEU H 1 77 LEU HB3 0.000 . 3.500 3.053 3.053 3.053 . 0 0 "[ ]" 1
542 1 77 LEU HB3 1 78 LEU H 0.000 . 3.500 2.531 2.531 2.531 . 0 0 "[ ]" 1
543 1 77 LEU H 1 77 LEU MD1 0.000 . 5.000 4.031 4.031 4.031 . 0 0 "[ ]" 1
544 1 77 LEU H 1 77 LEU MD2 0.000 . 5.000 3.219 3.219 3.219 . 0 0 "[ ]" 1
545 1 77 LEU H 1 77 LEU HG 0.000 . 5.000 4.492 4.492 4.492 . 0 0 "[ ]" 1
546 1 77 LEU H 1 78 LEU H 0.000 . 2.700 2.770 2.770 2.770 0.070 1 0 "[ ]" 1
547 1 78 LEU HA 1 79 VAL H 0.000 . 3.500 3.586 3.586 3.586 0.086 1 0 "[ ]" 1
548 1 78 LEU HA 1 81 LEU H 0.000 . 3.500 3.576 3.576 3.576 0.076 1 0 "[ ]" 1
549 1 78 LEU HB3 1 79 VAL H 0.000 . 3.500 2.108 2.108 2.108 . 0 0 "[ ]" 1
550 1 78 LEU HB2 1 79 VAL H 0.000 . 3.500 3.193 3.193 3.193 . 0 0 "[ ]" 1
551 1 78 LEU QB 1 80 LYS H 0.000 . 6.000 4.099 4.099 4.099 . 0 0 "[ ]" 1
552 1 78 LEU QB 1 81 LEU H 0.000 . 6.000 4.916 4.916 4.916 . 0 0 "[ ]" 1
553 1 78 LEU H 1 78 LEU MD1 0.000 . 5.000 3.197 3.197 3.197 . 0 0 "[ ]" 1
554 1 78 LEU H 1 78 LEU MD2 0.000 . 5.000 3.954 3.954 3.954 . 0 0 "[ ]" 1
555 1 78 LEU H 1 79 VAL H 0.000 . 3.500 2.985 2.985 2.985 . 0 0 "[ ]" 1
556 1 79 VAL HA 1 80 LYS H 0.000 . 5.000 3.410 3.410 3.410 . 0 0 "[ ]" 1
557 1 79 VAL HA 1 82 ARG H 0.000 . 5.000 4.801 4.801 4.801 . 0 0 "[ ]" 1
558 1 79 VAL H 1 79 VAL HB 0.000 . 2.700 2.181 2.181 2.181 . 0 0 "[ ]" 1
559 1 79 VAL HB 1 80 LYS H 0.000 . 3.500 3.362 3.362 3.362 . 0 0 "[ ]" 1
560 1 79 VAL H 1 79 VAL MG1 0.000 . 4.200 3.655 3.655 3.655 . 0 0 "[ ]" 1
561 1 79 VAL H 1 80 LYS QB 0.000 . 6.000 4.244 4.244 4.244 . 0 0 "[ ]" 1
562 1 79 VAL H 1 80 LYS H 0.000 . 3.500 2.744 2.744 2.744 . 0 0 "[ ]" 1
563 1 80 LYS QB 1 81 LEU H 0.000 . 4.500 2.851 2.851 2.851 . 0 0 "[ ]" 1
564 1 80 LYS H 1 80 LYS QG 0.000 . 4.500 3.618 3.618 3.618 . 0 0 "[ ]" 1
565 1 80 LYS QG 1 81 LEU H 0.000 . 4.500 2.855 2.855 2.855 . 0 0 "[ ]" 1
566 1 80 LYS H 1 81 LEU H 0.000 . 3.500 2.131 2.131 2.131 . 0 0 "[ ]" 1
567 1 81 LEU HA 1 81 LEU HG 0.000 . 3.500 3.569 3.569 3.569 0.069 1 0 "[ ]" 1
568 1 81 LEU HA 1 82 ARG H 0.000 . 3.500 3.505 3.505 3.505 0.005 1 0 "[ ]" 1
569 1 81 LEU HA 1 84 LEU H 0.000 . 5.000 5.078 5.078 5.078 0.078 1 0 "[ ]" 1
570 1 81 LEU QB 1 82 ARG H 0.000 . 6.000 3.393 3.393 3.393 . 0 0 "[ ]" 1
571 1 81 LEU H 1 81 LEU QD 0.000 . 5.200 3.484 3.484 3.484 . 0 0 "[ ]" 1
572 1 81 LEU QD 1 82 ARG H 0.000 . 7.400 3.297 3.297 3.297 . 0 0 "[ ]" 1
573 1 81 LEU H 1 81 LEU HG 0.000 . 3.500 3.504 3.504 3.504 0.004 1 0 "[ ]" 1
574 1 81 LEU HG 1 82 ARG H 0.000 . 2.700 2.434 2.434 2.434 . 0 0 "[ ]" 1
575 1 81 LEU H 1 82 ARG H 0.000 . 3.500 2.970 2.970 2.970 . 0 0 "[ ]" 1
576 1 82 ARG HA 1 85 HIS H 0.000 . 5.000 5.097 5.097 5.097 0.097 1 0 "[ ]" 1
577 1 82 ARG QB 1 83 GLY H 0.000 . 6.000 2.963 2.963 2.963 . 0 0 "[ ]" 1
578 1 83 GLY HA3 1 84 LEU H 0.000 . 3.500 2.290 2.290 2.290 . 0 0 "[ ]" 1
579 1 83 GLY QA 1 84 LEU H 0.000 . 4.500 2.262 2.262 2.262 . 0 0 "[ ]" 1
580 1 83 GLY H 1 84 LEU H 0.000 . 3.500 3.507 3.507 3.507 0.007 1 0 "[ ]" 1
581 1 84 LEU QB 1 85 HIS H 0.000 . 6.000 3.433 3.433 3.433 . 0 0 "[ ]" 1
582 1 84 LEU H 1 84 LEU QD 0.000 . 5.000 3.393 3.393 3.393 . 0 0 "[ ]" 1
583 1 84 LEU QD 1 85 HIS H 0.000 . 6.500 4.255 4.255 4.255 . 0 0 "[ ]" 1
584 1 84 LEU H 1 84 LEU HG 0.000 . 2.700 2.755 2.755 2.755 0.055 1 0 "[ ]" 1
585 1 84 LEU HG 1 85 HIS H 0.000 . 5.000 4.417 4.417 4.417 . 0 0 "[ ]" 1
586 1 84 LEU H 1 85 HIS H 0.000 . 5.000 1.878 1.878 1.878 . 0 0 "[ ]" 1
587 1 85 HIS HB3 1 86 LYS H 0.000 . 5.000 4.262 4.262 4.262 . 0 0 "[ ]" 1
588 1 85 HIS HB2 1 86 LYS H 0.000 . 5.000 4.143 4.143 4.143 . 0 0 "[ ]" 1
589 1 85 HIS H 1 86 LYS HA 0.000 . 5.000 5.213 5.213 5.213 0.213 1 0 "[ ]" 1
590 1 86 LYS H 1 86 LYS QG 0.000 . 3.500 2.590 2.590 2.590 . 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 85
_Distance_constraint_stats_list.Viol_count 9
_Distance_constraint_stats_list.Viol_total 11.196
_Distance_constraint_stats_list.Viol_max 6.335
_Distance_constraint_stats_list.Viol_rms 0.7414
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1317
_Distance_constraint_stats_list.Viol_average_violations_only 1.2440
_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 1 ALA 0.022 0.022 1 0 "[ ]"
1 2 ARG 0.000 0.000 . 0 "[ ]"
1 3 VAL 0.000 0.000 . 0 "[ ]"
1 4 THR 0.000 0.000 . 0 "[ ]"
1 5 VAL 3.289 2.219 1 1 [+]
1 6 LYS 0.000 0.000 . 0 "[ ]"
1 7 TYR 2.219 2.219 1 1 [+]
1 9 ARG 2.219 2.219 1 1 [+]
1 12 LEU 0.000 0.000 . 0 "[ ]"
1 13 GLN 0.000 0.000 . 0 "[ ]"
1 14 ARG 0.000 0.000 . 0 "[ ]"
1 15 ARG 0.000 0.000 . 0 "[ ]"
1 16 LEU 0.000 0.000 . 0 "[ ]"
1 17 ASP 0.000 0.000 . 0 "[ ]"
1 18 VAL 0.000 0.000 . 0 "[ ]"
1 19 GLU 0.000 0.000 . 0 "[ ]"
1 20 LYS 0.000 0.000 . 0 "[ ]"
1 21 TRP 0.000 0.000 . 0 "[ ]"
1 22 ILE 0.000 0.000 . 0 "[ ]"
1 23 ASP 0.000 0.000 . 0 "[ ]"
1 24 GLY 0.000 0.000 . 0 "[ ]"
1 25 ARG 0.169 0.169 1 0 "[ ]"
1 26 LEU 0.000 0.000 . 0 "[ ]"
1 27 GLU 0.000 0.000 . 0 "[ ]"
1 28 GLU 0.169 0.169 1 0 "[ ]"
1 29 LEU 0.000 0.000 . 0 "[ ]"
1 30 TYR 1.069 1.069 1 1 [+]
1 31 ARG 0.000 0.000 . 0 "[ ]"
1 32 GLY 0.000 0.000 . 0 "[ ]"
1 33 ARG 0.000 0.000 . 0 "[ ]"
1 34 GLU 0.000 0.000 . 0 "[ ]"
1 35 ALA 0.000 0.000 . 0 "[ ]"
1 37 MET 0.000 0.000 . 0 "[ ]"
1 38 PRO 0.000 0.000 . 0 "[ ]"
1 40 GLU 6.335 6.335 1 1 [+]
1 41 VAL 1.043 1.043 1 1 [+]
1 42 ASN 0.000 0.000 . 0 "[ ]"
1 43 ILE 0.000 0.000 . 0 "[ ]"
1 44 ASP 0.000 0.000 . 0 "[ ]"
1 45 GLU 0.000 0.000 . 0 "[ ]"
1 46 LEU 0.000 0.000 . 0 "[ ]"
1 47 LEU 0.000 0.000 . 0 "[ ]"
1 48 GLU 0.000 0.000 . 0 "[ ]"
1 49 LEU 0.224 0.224 1 0 "[ ]"
1 50 GLU 0.000 0.000 . 0 "[ ]"
1 51 SER 0.000 0.000 . 0 "[ ]"
1 52 GLU 0.000 0.000 . 0 "[ ]"
1 53 GLU 0.000 0.000 . 0 "[ ]"
1 54 GLU 0.000 0.000 . 0 "[ ]"
1 55 ARG 0.000 0.000 . 0 "[ ]"
1 56 SER 0.000 0.000 . 0 "[ ]"
1 57 ARG 0.000 0.000 . 0 "[ ]"
1 59 ILE 1.043 1.043 1 1 [+]
1 61 GLY 0.000 0.000 . 0 "[ ]"
1 62 LEU 0.000 0.000 . 0 "[ ]"
1 63 LEU 0.000 0.000 . 0 "[ ]"
1 64 LYS 6.335 6.335 1 1 [+]
1 65 SER 1.069 1.069 1 1 [+]
1 67 THR 0.000 0.000 . 0 "[ ]"
1 68 ASN 0.049 0.049 1 0 "[ ]"
1 69 PRO 0.049 0.049 1 0 "[ ]"
1 70 THR 0.087 0.066 1 0 "[ ]"
1 71 GLU 0.000 0.000 . 0 "[ ]"
1 73 PHE 0.087 0.066 1 0 "[ ]"
1 75 GLN 1.043 1.043 1 1 [+]
1 76 GLU 0.000 0.000 . 0 "[ ]"
1 77 LEU 0.000 0.000 . 0 "[ ]"
1 78 LEU 0.000 0.000 . 0 "[ ]"
1 79 VAL 0.000 0.000 . 0 "[ ]"
1 80 LYS 0.000 0.000 . 0 "[ ]"
1 81 LEU 0.224 0.224 1 0 "[ ]"
1 82 ARG 0.000 0.000 . 0 "[ ]"
1 84 LEU 6.559 6.335 1 1 [+]
1 85 HIS 0.000 0.000 . 0 "[ ]"
1 86 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 1 ALA HA 1 70 THR HA 0.000 . 3.500 3.522 3.522 3.522 0.022 1 0 "[ ]" 2
2 1 2 ARG HA 1 3 VAL QG 0.000 . 6.500 3.822 3.822 3.822 . 0 0 "[ ]" 2
3 1 2 ARG HA 1 59 ILE MG 0.000 . 6.500 3.043 3.043 3.043 . 0 0 "[ ]" 2
4 1 6 LYS HA 1 6 LYS QG 0.000 . 3.500 2.730 2.730 2.730 . 0 0 "[ ]" 2
5 1 5 VAL HB 1 7 TYR HA 0.000 . 4.500 6.719 6.719 6.719 2.219 1 1 [+] 2
6 1 7 TYR H 1 7 TYR QB 0.000 . 3.500 3.014 3.014 3.014 . 0 0 "[ ]" 2
7 1 12 LEU H 1 12 LEU QB 0.000 . 3.500 2.023 2.023 2.023 . 0 0 "[ ]" 2
8 1 12 LEU QD 1 13 GLN H 0.000 . 8.000 3.853 3.853 3.853 . 0 0 "[ ]" 2
9 1 12 LEU HA 1 15 ARG H 0.000 . 3.500 2.437 2.437 2.437 . 0 0 "[ ]" 2
10 1 14 ARG QB 1 15 ARG H 0.000 . 2.700 1.868 1.868 1.868 . 0 0 "[ ]" 2
11 1 16 LEU H 1 16 LEU QB 0.000 . 2.700 2.000 2.000 2.000 . 0 0 "[ ]" 2
12 1 16 LEU H 1 18 VAL MG1 0.000 . 7.500 5.378 5.378 5.378 . 0 0 "[ ]" 2
13 1 14 ARG HA 1 17 ASP H 0.000 . 3.500 3.162 3.162 3.162 . 0 0 "[ ]" 2
14 1 17 ASP H 1 17 ASP QB 0.000 . 2.700 2.032 2.032 2.032 . 0 0 "[ ]" 2
15 1 19 GLU H 1 19 GLU QB 0.000 . 2.700 2.389 2.389 2.389 . 0 0 "[ ]" 2
16 1 20 LYS HA 1 23 ASP QB 0.000 . 2.700 2.365 2.365 2.365 . 0 0 "[ ]" 2
17 1 21 TRP HA 1 21 TRP QB 0.000 . 2.700 2.209 2.209 2.209 . 0 0 "[ ]" 2
18 1 5 VAL MG2 1 21 TRP HH2 0.000 . 5.000 3.577 3.577 3.577 . 0 0 "[ ]" 2
19 1 5 VAL MG2 1 21 TRP HZ3 0.000 . 5.000 4.544 4.544 4.544 . 0 0 "[ ]" 2
20 1 21 TRP QB 1 22 ILE H 0.000 . 3.700 3.384 3.384 3.384 . 0 0 "[ ]" 2
21 1 23 ASP HA 1 26 LEU QB 0.000 . 3.500 3.118 3.118 3.118 . 0 0 "[ ]" 2
22 1 5 VAL MG2 1 24 GLY H 0.000 . 6.500 4.459 4.459 4.459 . 0 0 "[ ]" 2
23 1 26 LEU H 1 26 LEU QB 0.000 . 2.700 2.106 2.106 2.106 . 0 0 "[ ]" 2
24 1 28 GLU HA 1 28 GLU QG 0.000 . 2.700 2.142 2.142 2.142 . 0 0 "[ ]" 2
25 1 25 ARG HA 1 28 GLU H 0.000 . 2.700 2.869 2.869 2.869 0.169 1 0 "[ ]" 2
26 1 30 TYR QE 1 37 MET QB 0.000 . 5.500 2.123 2.123 2.123 . 0 0 "[ ]" 2
27 1 27 GLU HA 1 30 TYR H 0.000 . 3.500 3.343 3.343 3.343 . 0 0 "[ ]" 2
28 1 5 VAL HB 1 30 TYR H 0.000 . 6.000 7.069 7.069 7.069 1.069 1 1 [+] 2
29 1 6 LYS QG 1 31 ARG H 0.000 . 6.000 4.848 4.848 4.848 . 0 0 "[ ]" 2
30 1 31 ARG QB 1 32 GLY H 0.000 . 5.000 1.826 1.826 1.826 . 0 0 "[ ]" 2
31 1 32 GLY H 1 32 GLY QA 0.000 . 2.700 2.266 2.266 2.266 . 0 0 "[ ]" 2
32 1 33 ARG H 1 33 ARG QB 0.000 . 2.700 2.170 2.170 2.170 . 0 0 "[ ]" 2
33 1 34 GLU HA 1 34 GLU QG 0.000 . 2.700 2.104 2.104 2.104 . 0 0 "[ ]" 2
34 1 34 GLU H 1 34 GLU QB 0.000 . 2.700 1.948 1.948 1.948 . 0 0 "[ ]" 2
35 1 34 GLU QB 1 35 ALA H 0.000 . 3.500 2.902 2.902 2.902 . 0 0 "[ ]" 2
36 1 37 MET HA 1 38 PRO QG 0.000 . 6.000 3.542 3.542 3.542 . 0 0 "[ ]" 2
37 1 37 MET H 1 37 MET QB 0.000 . 2.700 2.351 2.351 2.351 . 0 0 "[ ]" 2
38 1 38 PRO QB 1 40 GLU H 0.000 . 3.500 2.635 2.635 2.635 . 0 0 "[ ]" 2
39 1 40 GLU H 1 64 LYS H 0.000 . 3.500 9.835 9.835 9.835 6.335 1 1 [+] 2
40 1 40 GLU QB 1 41 VAL HA 0.000 . 6.000 4.274 4.274 4.274 . 0 0 "[ ]" 2
41 1 42 ASN HA 1 42 ASN QB 0.000 . 2.700 2.270 2.270 2.270 . 0 0 "[ ]" 2
42 1 43 ILE HA 1 43 ILE QG 0.000 . 3.500 3.284 3.284 3.284 . 0 0 "[ ]" 2
43 1 44 ASP HA 1 47 LEU QB 0.000 . 2.700 2.399 2.399 2.399 . 0 0 "[ ]" 2
44 1 44 ASP H 1 44 ASP QB 0.000 . 2.700 2.025 2.025 2.025 . 0 0 "[ ]" 2
45 1 45 GLU H 1 46 LEU MD1 0.000 . 6.000 4.815 4.815 4.815 . 0 0 "[ ]" 2
46 1 46 LEU H 1 46 LEU QB 0.000 . 2.700 2.151 2.151 2.151 . 0 0 "[ ]" 2
47 1 47 LEU H 1 47 LEU QB 0.000 . 2.700 1.948 1.948 1.948 . 0 0 "[ ]" 2
48 1 48 GLU HA 1 48 GLU QG 0.000 . 2.700 2.150 2.150 2.150 . 0 0 "[ ]" 2
49 1 45 GLU HA 1 48 GLU H 0.000 . 2.700 2.595 2.595 2.595 . 0 0 "[ ]" 2
50 1 46 LEU HA 1 49 LEU H 0.000 . 3.500 2.962 2.962 2.962 . 0 0 "[ ]" 2
51 1 50 GLU HA 1 50 GLU QG 0.000 . 2.700 2.069 2.069 2.069 . 0 0 "[ ]" 2
52 1 51 SER H 1 51 SER QB 0.000 . 2.700 2.077 2.077 2.077 . 0 0 "[ ]" 2
53 1 51 SER HB2 1 53 GLU H 0.000 . 5.500 3.277 3.277 3.277 . 0 0 "[ ]" 2
54 1 53 GLU H 1 53 GLU QB 0.000 . 2.700 2.456 2.456 2.456 . 0 0 "[ ]" 2
55 1 54 GLU HA 1 54 GLU QG 0.000 . 2.700 2.288 2.288 2.288 . 0 0 "[ ]" 2
56 1 54 GLU H 1 54 GLU QB 0.000 . 2.700 2.144 2.144 2.144 . 0 0 "[ ]" 2
57 1 46 LEU MD1 1 55 ARG HA 0.000 . 3.700 2.383 2.383 2.383 . 0 0 "[ ]" 2
58 1 55 ARG HA 1 55 ARG QG 0.000 . 3.500 3.282 3.282 3.282 . 0 0 "[ ]" 2
59 1 46 LEU MD1 1 55 ARG H 0.000 . 6.000 4.484 4.484 4.484 . 0 0 "[ ]" 2
60 1 4 THR MG 1 56 SER HA 0.000 . 6.500 5.910 5.910 5.910 . 0 0 "[ ]" 2
61 1 53 GLU HA 1 56 SER H 0.000 . 2.700 2.086 2.086 2.086 . 0 0 "[ ]" 2
62 1 54 GLU HA 1 57 ARG H 0.000 . 2.700 2.539 2.539 2.539 . 0 0 "[ ]" 2
63 1 4 THR MG 1 59 ILE HA 0.000 . 6.500 5.323 5.323 5.323 . 0 0 "[ ]" 2
64 1 41 VAL HA 1 59 ILE MG 0.000 . 5.000 6.043 6.043 6.043 1.043 1 1 [+] 2
65 1 59 ILE MG 1 61 GLY H 0.000 . 7.400 4.421 4.421 4.421 . 0 0 "[ ]" 2
66 1 41 VAL MG1 1 62 LEU H 0.000 . 6.500 4.873 4.873 4.873 . 0 0 "[ ]" 2
67 1 62 LEU H 1 62 LEU QB 0.000 . 2.700 2.034 2.034 2.034 . 0 0 "[ ]" 2
68 1 62 LEU QB 1 63 LEU H 0.000 . 3.500 2.314 2.314 2.314 . 0 0 "[ ]" 2
69 1 65 SER HA 1 65 SER QB 0.000 . 2.700 2.330 2.330 2.330 . 0 0 "[ ]" 2
70 1 65 SER HA 1 68 ASN QB 0.000 . 3.500 3.003 3.003 3.003 . 0 0 "[ ]" 2
71 1 65 SER H 1 65 SER QB 0.000 . 3.500 2.739 2.739 2.739 . 0 0 "[ ]" 2
72 1 68 ASN HA 1 69 PRO QD 0.000 . 2.700 2.749 2.749 2.749 0.049 1 0 "[ ]" 2
73 1 68 ASN H 1 68 ASN QD 0.000 . 3.500 2.859 2.859 2.859 . 0 0 "[ ]" 2
74 1 71 GLU H 1 71 GLU QB 0.000 . 2.700 2.309 2.309 2.309 . 0 0 "[ ]" 2
75 1 71 GLU HA 1 71 GLU QB 0.000 . 2.700 2.514 2.514 2.514 . 0 0 "[ ]" 2
76 1 70 THR HA 1 73 PHE H 0.000 . 2.700 2.766 2.766 2.766 0.066 1 0 "[ ]" 2
77 1 4 THR MG 1 73 PHE QD 0.000 . 7.000 4.705 4.705 4.705 . 0 0 "[ ]" 2
78 1 77 LEU QB 1 78 LEU H 0.000 . 2.700 2.449 2.449 2.449 . 0 0 "[ ]" 2
79 1 78 LEU H 1 78 LEU QB 0.000 . 3.500 1.931 1.931 1.931 . 0 0 "[ ]" 2
80 1 76 GLU HA 1 79 VAL H 0.000 . 3.500 2.941 2.941 2.941 . 0 0 "[ ]" 2
81 1 49 LEU QD 1 81 LEU HA 0.000 . 6.500 6.724 6.724 6.724 0.224 1 0 "[ ]" 2
82 1 81 LEU HA 1 81 LEU QB 0.000 . 2.700 2.168 2.168 2.168 . 0 0 "[ ]" 2
83 1 47 LEU MD2 1 85 HIS HA 0.000 . 6.500 4.028 4.028 4.028 . 0 0 "[ ]" 2
84 1 85 HIS HA 1 85 HIS QB 0.000 . 2.700 2.531 2.531 2.531 . 0 0 "[ ]" 2
85 1 82 ARG HA 1 85 HIS H 0.000 . 5.000 4.590 4.590 4.590 . 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 44
_Distance_constraint_stats_list.Viol_count 19
_Distance_constraint_stats_list.Viol_total 1.283
_Distance_constraint_stats_list.Viol_max 0.235
_Distance_constraint_stats_list.Viol_rms 0.0503
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0292
_Distance_constraint_stats_list.Viol_average_violations_only 0.0675
_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 15 ARG 0.005 0.005 1 0 "[ ]"
1 16 LEU 0.047 0.047 1 0 "[ ]"
1 17 ASP 0.049 0.049 1 0 "[ ]"
1 19 GLU 0.069 0.064 1 0 "[ ]"
1 20 LYS 0.087 0.047 1 0 "[ ]"
1 21 TRP 0.189 0.140 1 0 "[ ]"
1 22 ILE 0.000 0.000 . 0 "[ ]"
1 23 ASP 0.148 0.084 1 0 "[ ]"
1 24 GLY 0.291 0.235 1 0 "[ ]"
1 25 ARG 0.140 0.140 1 0 "[ ]"
1 26 LEU 0.000 0.000 . 0 "[ ]"
1 27 GLU 0.084 0.084 1 0 "[ ]"
1 28 GLU 0.251 0.235 1 0 "[ ]"
1 29 LEU 0.000 0.000 . 0 "[ ]"
1 43 ILE 0.046 0.046 1 0 "[ ]"
1 47 LEU 0.046 0.046 1 0 "[ ]"
1 54 GLU 0.022 0.022 1 0 "[ ]"
1 55 ARG 0.076 0.067 1 0 "[ ]"
1 56 SER 0.000 0.000 . 0 "[ ]"
1 57 ARG 0.067 0.067 1 0 "[ ]"
1 58 LYS 0.022 0.022 1 0 "[ ]"
1 59 ILE 0.076 0.067 1 0 "[ ]"
1 60 GLN 0.000 0.000 . 0 "[ ]"
1 61 GLY 0.067 0.067 1 0 "[ ]"
1 71 GLU 0.035 0.035 1 0 "[ ]"
1 72 ASN 0.060 0.060 1 0 "[ ]"
1 73 PHE 0.000 0.000 . 0 "[ ]"
1 74 VAL 0.083 0.083 1 0 "[ ]"
1 75 GLN 0.249 0.161 1 0 "[ ]"
1 76 GLU 0.060 0.060 1 0 "[ ]"
1 77 LEU 0.000 0.000 . 0 "[ ]"
1 78 LEU 0.083 0.083 1 0 "[ ]"
1 79 VAL 0.214 0.161 1 0 "[ ]"
1 80 LYS 0.000 0.000 . 0 "[ ]"
1 81 LEU 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 15 ARG O 1 19 GLU N 0.000 . 3.300 2.387 2.387 2.387 . 0 0 "[ ]" 3
2 1 15 ARG O 1 19 GLU H 0.000 . 2.300 2.305 2.305 2.305 0.005 1 0 "[ ]" 3
3 1 16 LEU O 1 20 LYS N 0.000 . 3.300 3.058 3.058 3.058 . 0 0 "[ ]" 3
4 1 16 LEU O 1 20 LYS H 0.000 . 2.300 2.347 2.347 2.347 0.047 1 0 "[ ]" 3
5 1 17 ASP O 1 21 TRP N 0.000 . 3.300 3.298 3.298 3.298 . 0 0 "[ ]" 3
6 1 17 ASP O 1 21 TRP H 0.000 . 2.300 2.349 2.349 2.349 0.049 1 0 "[ ]" 3
7 1 19 GLU O 1 23 ASP N 0.000 . 3.300 3.237 3.237 3.237 . 0 0 "[ ]" 3
8 1 19 GLU O 1 23 ASP H 0.000 . 2.300 2.364 2.364 2.364 0.064 1 0 "[ ]" 3
9 1 20 LYS O 1 24 GLY N 0.000 . 3.300 3.300 3.300 3.300 . 0 0 "[ ]" 3
10 1 20 LYS O 1 24 GLY H 0.000 . 2.300 2.340 2.340 2.340 0.040 1 0 "[ ]" 3
11 1 21 TRP O 1 25 ARG N 0.000 . 3.300 3.289 3.289 3.289 . 0 0 "[ ]" 3
12 1 21 TRP O 1 25 ARG H 0.000 . 2.300 2.440 2.440 2.440 0.140 1 0 "[ ]" 3
13 1 22 ILE O 1 26 LEU N 0.000 . 3.300 2.296 2.296 2.296 . 0 0 "[ ]" 3
14 1 22 ILE O 1 26 LEU H 0.000 . 2.300 1.675 1.675 1.675 . 0 0 "[ ]" 3
15 1 23 ASP O 1 27 GLU N 0.000 . 3.300 2.975 2.975 2.975 . 0 0 "[ ]" 3
16 1 23 ASP O 1 27 GLU H 0.000 . 2.300 2.384 2.384 2.384 0.084 1 0 "[ ]" 3
17 1 24 GLY O 1 28 GLU N 0.000 . 3.300 3.315 3.315 3.315 0.015 1 0 "[ ]" 3
18 1 24 GLY O 1 28 GLU H 0.000 . 2.300 2.535 2.535 2.535 0.235 1 0 "[ ]" 3
19 1 25 ARG O 1 29 LEU N 0.000 . 3.300 2.410 2.410 2.410 . 0 0 "[ ]" 3
20 1 25 ARG O 1 29 LEU H 0.000 . 2.300 1.564 1.564 1.564 . 0 0 "[ ]" 3
21 1 43 ILE O 1 47 LEU N 0.000 . 3.300 2.983 2.983 2.983 . 0 0 "[ ]" 3
22 1 43 ILE O 1 47 LEU H 0.000 . 2.300 2.346 2.346 2.346 0.046 1 0 "[ ]" 3
23 1 54 GLU O 1 58 LYS N 0.000 . 3.300 3.248 3.248 3.248 . 0 0 "[ ]" 3
24 1 54 GLU O 1 58 LYS H 0.000 . 2.300 2.322 2.322 2.322 0.022 1 0 "[ ]" 3
25 1 55 ARG O 1 59 ILE N 0.000 . 3.300 3.310 3.310 3.310 0.010 1 0 "[ ]" 3
26 1 55 ARG O 1 59 ILE H 0.000 . 2.300 2.367 2.367 2.367 0.067 1 0 "[ ]" 3
27 1 56 SER O 1 60 GLN N 0.000 . 3.300 2.492 2.492 2.492 . 0 0 "[ ]" 3
28 1 56 SER O 1 60 GLN H 0.000 . 2.300 1.741 1.741 1.741 . 0 0 "[ ]" 3
29 1 57 ARG O 1 61 GLY N 0.000 . 3.300 3.297 3.297 3.297 . 0 0 "[ ]" 3
30 1 57 ARG O 1 61 GLY H 0.000 . 2.300 2.367 2.367 2.367 0.067 1 0 "[ ]" 3
31 1 71 GLU O 1 75 GLN N 0.000 . 3.300 3.150 3.150 3.150 . 0 0 "[ ]" 3
32 1 71 GLU O 1 75 GLN H 0.000 . 2.300 2.335 2.335 2.335 0.035 1 0 "[ ]" 3
33 1 72 ASN O 1 76 GLU N 0.000 . 3.300 3.234 3.234 3.234 . 0 0 "[ ]" 3
34 1 72 ASN O 1 76 GLU H 0.000 . 2.300 2.360 2.360 2.360 0.060 1 0 "[ ]" 3
35 1 73 PHE O 1 77 LEU N 0.000 . 3.300 3.238 3.238 3.238 . 0 0 "[ ]" 3
36 1 73 PHE O 1 77 LEU H 0.000 . 2.300 2.273 2.273 2.273 . 0 0 "[ ]" 3
37 1 74 VAL O 1 78 LEU N 0.000 . 3.300 3.263 3.263 3.263 . 0 0 "[ ]" 3
38 1 74 VAL O 1 78 LEU H 0.000 . 2.300 2.383 2.383 2.383 0.083 1 0 "[ ]" 3
39 1 75 GLN O 1 79 VAL N 0.000 . 3.300 3.353 3.353 3.353 0.053 1 0 "[ ]" 3
40 1 75 GLN O 1 79 VAL H 0.000 . 2.300 2.461 2.461 2.461 0.161 1 0 "[ ]" 3
41 1 76 GLU O 1 80 LYS N 0.000 . 3.300 3.013 3.013 3.013 . 0 0 "[ ]" 3
42 1 76 GLU O 1 80 LYS H 0.000 . 2.300 2.287 2.287 2.287 . 0 0 "[ ]" 3
43 1 77 LEU O 1 81 LEU N 0.000 . 3.300 2.382 2.382 2.382 . 0 0 "[ ]" 3
44 1 77 LEU O 1 81 LEU H 0.000 . 2.300 1.424 1.424 1.424 . 0 0 "[ ]" 3
stop_
save_
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