NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
398410 |
1tit   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1tit
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 542
_Distance_constraint_stats_list.Viol_count 37
_Distance_constraint_stats_list.Viol_total 1.107
_Distance_constraint_stats_list.Viol_max 0.216
_Distance_constraint_stats_list.Viol_rms 0.0134
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0020
_Distance_constraint_stats_list.Viol_average_violations_only 0.0299
_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 10 LEU 0.000 0.000 . 0 "[ ]"
1 11 ILE 0.000 0.000 . 0 "[ ]"
1 12 GLU 0.000 0.000 . 0 "[ ]"
1 13 VAL 0.000 0.000 . 0 "[ ]"
1 14 GLU 0.026 0.026 1 0 "[ ]"
1 15 LYS 0.062 0.026 1 0 "[ ]"
1 16 PRO 0.023 0.023 1 0 "[ ]"
1 17 LEU 0.008 0.006 1 0 "[ ]"
1 18 TYR 0.000 0.000 . 0 "[ ]"
1 19 GLY 0.000 0.000 . 0 "[ ]"
1 20 VAL 0.137 0.137 1 0 "[ ]"
1 21 GLU 0.000 0.000 . 0 "[ ]"
1 22 VAL 0.000 0.000 . 0 "[ ]"
1 23 PHE 0.000 0.000 . 0 "[ ]"
1 24 VAL 0.073 0.059 1 0 "[ ]"
1 25 GLY 0.000 0.000 . 0 "[ ]"
1 26 GLU 0.013 0.013 1 0 "[ ]"
1 27 THR 0.013 0.013 1 0 "[ ]"
1 28 ALA 0.000 0.000 . 0 "[ ]"
1 29 HIS 0.000 0.000 . 0 "[ ]"
1 30 PHE 0.015 0.015 1 0 "[ ]"
1 31 GLU 0.000 0.000 . 0 "[ ]"
1 32 ILE 0.008 0.008 1 0 "[ ]"
1 33 GLU 0.008 0.008 1 0 "[ ]"
1 34 LEU 0.000 0.000 1 0 "[ ]"
1 35 SER 0.000 0.000 . 0 "[ ]"
1 36 GLU 0.002 0.002 1 0 "[ ]"
1 37 PRO 0.000 0.000 . 0 "[ ]"
1 38 ASP 0.000 0.000 . 0 "[ ]"
1 39 VAL 0.000 0.000 . 0 "[ ]"
1 40 HIS 0.000 0.000 . 0 "[ ]"
1 41 GLY 0.000 0.000 . 0 "[ ]"
1 42 GLN 0.000 0.000 . 0 "[ ]"
1 43 TRP 0.105 0.105 1 0 "[ ]"
1 44 LYS 0.007 0.004 1 0 "[ ]"
1 45 LEU 0.022 0.022 1 0 "[ ]"
1 46 LYS 0.000 0.000 . 0 "[ ]"
1 47 GLY 0.004 0.004 1 0 "[ ]"
1 48 GLN 0.000 0.000 . 0 "[ ]"
1 50 LEU 0.000 0.000 . 0 "[ ]"
1 51 THR 0.000 0.000 . 0 "[ ]"
1 52 ALA 0.011 0.011 1 0 "[ ]"
1 53 SER 0.011 0.011 1 0 "[ ]"
1 54 PRO 0.000 0.000 . 0 "[ ]"
1 55 ASP 0.000 0.000 . 0 "[ ]"
1 56 CYS 0.000 0.000 . 0 "[ ]"
1 57 GLU 0.031 0.023 1 0 "[ ]"
1 58 ILE 0.000 0.000 1 0 "[ ]"
1 59 ILE 0.000 0.000 . 0 "[ ]"
1 60 GLU 0.000 0.000 . 0 "[ ]"
1 61 ASP 0.000 0.000 . 0 "[ ]"
1 62 GLY 0.110 0.074 1 0 "[ ]"
1 63 LYS 0.110 0.074 1 0 "[ ]"
1 64 LYS 0.004 0.004 1 0 "[ ]"
1 65 HIS 0.000 0.000 1 0 "[ ]"
1 66 ILE 0.000 0.000 . 0 "[ ]"
1 67 LEU 0.023 0.015 1 0 "[ ]"
1 68 ILE 0.000 0.000 . 0 "[ ]"
1 69 LEU 0.000 0.000 . 0 "[ ]"
1 70 HIS 0.023 0.023 1 0 "[ ]"
1 71 ASN 0.039 0.039 1 0 "[ ]"
1 72 CYS 0.073 0.039 1 0 "[ ]"
1 73 GLN 0.345 0.216 1 0 "[ ]"
1 74 LEU 0.015 0.015 1 0 "[ ]"
1 75 GLY 0.000 0.000 . 0 "[ ]"
1 76 MET 0.160 0.047 1 0 "[ ]"
1 77 THR 0.000 0.000 . 0 "[ ]"
1 78 GLY 0.000 0.000 . 0 "[ ]"
1 79 GLU 0.000 0.000 . 0 "[ ]"
1 80 VAL 0.000 0.000 . 0 "[ ]"
1 81 SER 0.000 0.000 . 0 "[ ]"
1 82 PHE 0.000 0.000 . 0 "[ ]"
1 83 GLN 0.000 0.000 . 0 "[ ]"
1 84 ALA 0.000 0.000 . 0 "[ ]"
1 85 ALA 0.000 0.000 . 0 "[ ]"
1 86 ASN 0.016 0.016 1 0 "[ ]"
1 87 ALA 0.000 0.000 . 0 "[ ]"
1 88 LYS 0.000 0.000 . 0 "[ ]"
1 89 SER 0.008 0.006 1 0 "[ ]"
1 90 ALA 0.000 0.000 . 0 "[ ]"
1 91 ALA 0.000 0.000 . 0 "[ ]"
1 92 ASN 0.029 0.029 1 0 "[ ]"
1 93 LEU 0.000 0.000 . 0 "[ ]"
1 94 LYS 0.010 0.010 1 0 "[ ]"
1 95 VAL 0.024 0.012 1 0 "[ ]"
1 96 LYS 0.000 0.000 . 0 "[ ]"
1 97 GLU 0.000 0.000 . 0 "[ ]"
1 98 LEU 0.014 0.014 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 11 ILE HA 1 11 ILE MD 3.600 . 4.100 4.032 4.032 4.032 . 0 0 "[ ]" 1
2 1 11 ILE HA 1 11 ILE MG 2.900 . 3.400 2.122 2.122 2.122 . 0 0 "[ ]" 1
3 1 12 GLU H 1 12 GLU HB2 3.300 . 3.800 2.427 2.427 2.427 . 0 0 "[ ]" 1
4 1 13 VAL H 1 13 VAL MG1 3.500 . 4.000 3.707 3.707 3.707 . 0 0 "[ ]" 1
5 1 13 VAL H 1 13 VAL MG2 3.000 . 3.500 3.028 3.028 3.028 . 0 0 "[ ]" 1
6 1 13 VAL HA 1 13 VAL MG1 3.000 . 3.500 2.479 2.479 2.479 . 0 0 "[ ]" 1
7 1 13 VAL HA 1 13 VAL MG2 3.000 . 3.500 2.106 2.106 2.106 . 0 0 "[ ]" 1
8 1 14 GLU H 1 14 GLU QB 3.600 . 4.100 2.657 2.657 2.657 . 0 0 "[ ]" 1
9 1 14 GLU H 1 14 GLU HG2 3.600 . 4.100 1.332 1.332 1.332 . 0 0 "[ ]" 1
10 1 14 GLU HA 1 14 GLU HG2 2.600 . 3.100 3.044 3.044 3.044 . 0 0 "[ ]" 1
11 1 15 LYS H 1 15 LYS QB 3.200 . 3.700 2.501 2.501 2.501 . 0 0 "[ ]" 1
12 1 15 LYS H 1 15 LYS QG 3.600 . 4.100 4.114 4.114 4.114 0.014 1 0 "[ ]" 1
13 1 17 LEU H 1 17 LEU HG 3.400 . 3.900 2.213 2.213 2.213 . 0 0 "[ ]" 1
14 1 17 LEU H 1 17 LEU QB 3.000 . 3.500 2.329 2.329 2.329 . 0 0 "[ ]" 1
15 1 17 LEU H 1 17 LEU MD1 3.300 . 3.800 3.222 3.222 3.222 . 0 0 "[ ]" 1
16 1 17 LEU H 1 17 LEU MD2 3.600 . 4.100 3.641 3.641 3.641 . 0 0 "[ ]" 1
17 1 17 LEU HA 1 17 LEU HG 3.400 . 3.900 2.820 2.820 2.820 . 0 0 "[ ]" 1
18 1 17 LEU HA 1 17 LEU MD2 2.400 . 2.900 2.029 2.029 2.029 . 0 0 "[ ]" 1
19 1 18 TYR H 1 18 TYR HB3 3.800 . 4.300 3.624 3.624 3.624 . 0 0 "[ ]" 1
20 1 18 TYR HA 1 18 TYR HB3 2.800 . 3.300 2.724 2.724 2.724 . 0 0 "[ ]" 1
21 1 18 TYR HA 1 18 TYR QD 4.300 . 4.800 2.621 2.621 2.621 . 0 0 "[ ]" 1
22 1 18 TYR H 1 18 TYR QD 4.900 . 5.400 3.293 3.293 3.293 . 0 0 "[ ]" 1
23 1 20 VAL H 1 20 VAL HB 3.100 . 3.600 2.870 2.870 2.870 . 0 0 "[ ]" 1
24 1 20 VAL H 1 20 VAL MG1 3.300 . 3.800 2.333 2.333 2.333 . 0 0 "[ ]" 1
25 1 20 VAL H 1 20 VAL MG2 3.500 . 4.000 3.908 3.908 3.908 . 0 0 "[ ]" 1
26 1 20 VAL HA 1 20 VAL MG1 2.500 . 3.000 3.137 3.137 3.137 0.137 1 0 "[ ]" 1
27 1 20 VAL HA 1 20 VAL MG2 3.100 . 3.600 2.168 2.168 2.168 . 0 0 "[ ]" 1
28 1 21 GLU H 1 21 GLU HG3 3.400 . 3.900 1.891 1.891 1.891 . 0 0 "[ ]" 1
29 1 21 GLU HA 1 21 GLU HB3 2.800 . 3.300 2.352 2.352 2.352 . 0 0 "[ ]" 1
30 1 21 GLU HA 1 21 GLU HB2 2.900 . 3.400 3.013 3.013 3.013 . 0 0 "[ ]" 1
31 1 21 GLU HA 1 21 GLU HG2 3.900 . 4.400 2.762 2.762 2.762 . 0 0 "[ ]" 1
32 1 22 VAL HB 1 22 VAL MG1 2.400 . 2.900 2.118 2.118 2.118 . 0 0 "[ ]" 1
33 1 22 VAL H 1 22 VAL MG1 3.000 . 3.500 2.003 2.003 2.003 . 0 0 "[ ]" 1
34 1 22 VAL H 1 22 VAL MG2 3.700 . 4.200 3.753 3.753 3.753 . 0 0 "[ ]" 1
35 1 23 PHE HA 1 23 PHE HB2 2.900 . 3.400 2.888 2.888 2.888 . 0 0 "[ ]" 1
36 1 23 PHE HA 1 23 PHE HB3 2.600 . 3.100 2.836 2.836 2.836 . 0 0 "[ ]" 1
37 1 24 VAL H 1 24 VAL QG 3.700 . 4.200 2.144 2.144 2.144 . 0 0 "[ ]" 1
38 1 24 VAL HA 1 24 VAL QG 2.500 . 3.000 2.095 2.095 2.095 . 0 0 "[ ]" 1
39 1 25 GLY H 1 25 GLY HA3 2.900 . 3.400 2.993 2.993 2.993 . 0 0 "[ ]" 1
40 1 26 GLU H 1 26 GLU HB2 3.300 . 3.800 1.961 1.961 1.961 . 0 0 "[ ]" 1
41 1 26 GLU H 1 26 GLU HB3 3.300 . 3.800 3.315 3.315 3.315 . 0 0 "[ ]" 1
42 1 26 GLU H 1 26 GLU HG3 2.800 . 3.300 3.284 3.284 3.284 . 0 0 "[ ]" 1
43 1 27 THR H 1 27 THR MG 3.700 . 4.200 3.952 3.952 3.952 . 0 0 "[ ]" 1
44 1 27 THR HA 1 27 THR HB 2.900 . 3.400 2.977 2.977 2.977 . 0 0 "[ ]" 1
45 1 28 ALA H 1 28 ALA MB 2.900 . 3.400 1.974 1.974 1.974 . 0 0 "[ ]" 1
46 1 29 HIS H 1 29 HIS HB3 3.400 . 3.900 3.475 3.475 3.475 . 0 0 "[ ]" 1
47 1 29 HIS HA 1 29 HIS HB3 2.800 . 3.300 2.784 2.784 2.784 . 0 0 "[ ]" 1
48 1 29 HIS HA 1 29 HIS HB2 2.800 . 3.300 2.926 2.926 2.926 . 0 0 "[ ]" 1
49 1 29 HIS HB3 1 29 HIS HD2 3.800 . 4.300 3.552 3.552 3.552 . 0 0 "[ ]" 1
50 1 30 PHE H 1 30 PHE HB2 3.100 . 3.600 2.595 2.595 2.595 . 0 0 "[ ]" 1
51 1 30 PHE H 1 30 PHE HB3 3.800 . 4.300 3.775 3.775 3.775 . 0 0 "[ ]" 1
52 1 30 PHE H 1 30 PHE QD 4.100 . 4.600 3.179 3.179 3.179 . 0 0 "[ ]" 1
53 1 30 PHE HA 1 30 PHE HB3 2.700 . 3.200 2.520 2.520 2.520 . 0 0 "[ ]" 1
54 1 31 GLU HA 1 31 GLU QG 3.700 . 4.200 2.282 2.282 2.282 . 0 0 "[ ]" 1
55 1 32 ILE H 1 32 ILE HB 3.400 . 3.900 3.454 3.454 3.454 . 0 0 "[ ]" 1
56 1 32 ILE H 1 32 ILE MG 2.900 . 3.400 2.457 2.457 2.457 . 0 0 "[ ]" 1
57 1 32 ILE HA 1 32 ILE MG 3.400 . 3.900 3.197 3.197 3.197 . 0 0 "[ ]" 1
58 1 33 GLU HA 1 33 GLU HG2 3.300 . 3.800 2.730 2.730 2.730 . 0 0 "[ ]" 1
59 1 33 GLU HA 1 33 GLU HG3 3.500 . 4.000 2.147 2.147 2.147 . 0 0 "[ ]" 1
60 1 34 LEU H 1 34 LEU HB2 3.000 . 3.500 2.536 2.536 2.536 . 0 0 "[ ]" 1
61 1 34 LEU H 1 34 LEU MD1 3.700 . 4.200 3.789 3.789 3.789 . 0 0 "[ ]" 1
62 1 34 LEU HA 1 34 LEU MD2 2.600 . 3.100 1.623 1.623 1.623 . 0 0 "[ ]" 1
63 1 36 GLU H 1 36 GLU HA 3.000 . 3.500 3.003 3.003 3.003 . 0 0 "[ ]" 1
64 1 36 GLU H 1 36 GLU QB 3.200 . 3.700 2.475 2.475 2.475 . 0 0 "[ ]" 1
65 1 36 GLU H 1 36 GLU HG2 3.100 . 3.600 3.579 3.579 3.579 . 0 0 "[ ]" 1
66 1 36 GLU HA 1 36 GLU HG2 3.100 . 3.600 2.343 2.343 2.343 . 0 0 "[ ]" 1
67 1 36 GLU HA 1 36 GLU HG3 2.800 . 3.300 3.302 3.302 3.302 0.002 1 0 "[ ]" 1
68 1 38 ASP H 1 38 ASP HA 2.800 . 3.300 2.366 2.366 2.366 . 0 0 "[ ]" 1
69 1 38 ASP H 1 38 ASP HB2 3.600 . 4.100 3.207 3.207 3.207 . 0 0 "[ ]" 1
70 1 38 ASP H 1 38 ASP HB3 3.700 . 4.200 3.470 3.470 3.470 . 0 0 "[ ]" 1
71 1 39 VAL H 1 39 VAL QG 3.700 . 4.200 3.281 3.281 3.281 . 0 0 "[ ]" 1
72 1 40 HIS H 1 40 HIS HB3 3.300 . 3.800 3.559 3.559 3.559 . 0 0 "[ ]" 1
73 1 40 HIS H 1 40 HIS HB2 3.700 . 4.200 3.877 3.877 3.877 . 0 0 "[ ]" 1
74 1 40 HIS HB2 1 40 HIS HD2 3.900 . 4.400 3.512 3.512 3.512 . 0 0 "[ ]" 1
75 1 40 HIS HA 1 40 HIS HB2 2.700 . 3.200 2.595 2.595 2.595 . 0 0 "[ ]" 1
76 1 42 GLN HE22 1 42 GLN HG3 3.800 . 4.300 3.607 3.607 3.607 . 0 0 "[ ]" 1
77 1 43 TRP HB3 1 43 TRP HE3 3.000 . 3.500 2.327 2.327 2.327 . 0 0 "[ ]" 1
78 1 43 TRP HB2 1 43 TRP HD1 3.100 . 3.600 2.911 2.911 2.911 . 0 0 "[ ]" 1
79 1 43 TRP HA 1 43 TRP HB2 2.800 . 3.300 3.031 3.031 3.031 . 0 0 "[ ]" 1
80 1 43 TRP HA 1 43 TRP HE3 3.300 . 3.800 3.905 3.905 3.905 0.105 1 0 "[ ]" 1
81 1 44 LYS H 1 44 LYS HB3 3.500 . 4.000 2.732 2.732 2.732 . 0 0 "[ ]" 1
82 1 44 LYS H 1 44 LYS QG 3.200 . 3.700 3.703 3.703 3.703 0.003 1 0 "[ ]" 1
83 1 45 LEU H 1 45 LEU QD 4.400 . 4.900 2.795 2.795 2.795 . 0 0 "[ ]" 1
84 1 45 LEU H 1 45 LEU HG 3.300 . 3.800 2.244 2.244 2.244 . 0 0 "[ ]" 1
85 1 45 LEU HA 1 45 LEU QB 2.600 . 3.100 2.432 2.432 2.432 . 0 0 "[ ]" 1
86 1 45 LEU HA 1 45 LEU QD 3.800 . 4.300 2.440 2.440 2.440 . 0 0 "[ ]" 1
87 1 46 LYS H 1 46 LYS HA 2.700 . 3.200 2.618 2.618 2.618 . 0 0 "[ ]" 1
88 1 46 LYS H 1 46 LYS HB2 3.600 . 4.100 2.291 2.291 2.291 . 0 0 "[ ]" 1
89 1 46 LYS H 1 46 LYS QG 3.400 . 3.900 3.858 3.858 3.858 . 0 0 "[ ]" 1
90 1 46 LYS H 1 46 LYS QD 4.600 . 5.100 4.573 4.573 4.573 . 0 0 "[ ]" 1
91 1 46 LYS HA 1 46 LYS HB2 2.300 . 2.800 2.550 2.550 2.550 . 0 0 "[ ]" 1
92 1 46 LYS HA 1 46 LYS QG 3.100 . 3.600 2.342 2.342 2.342 . 0 0 "[ ]" 1
93 1 46 LYS HA 1 46 LYS QD 3.700 . 4.200 3.987 3.987 3.987 . 0 0 "[ ]" 1
94 1 47 GLY H 1 47 GLY HA3 2.800 . 3.300 2.947 2.947 2.947 . 0 0 "[ ]" 1
95 1 48 GLN H 1 48 GLN HB3 2.900 . 3.400 3.392 3.392 3.392 . 0 0 "[ ]" 1
96 1 48 GLN H 1 48 GLN HB2 3.700 . 4.200 2.260 2.260 2.260 . 0 0 "[ ]" 1
97 1 48 GLN H 1 48 GLN HG2 3.300 . 3.800 3.795 3.795 3.795 . 0 0 "[ ]" 1
98 1 48 GLN H 1 48 GLN HG3 4.000 . 4.500 4.197 4.197 4.197 . 0 0 "[ ]" 1
99 1 48 GLN HA 1 48 GLN HB3 3.000 . 3.500 2.771 2.771 2.771 . 0 0 "[ ]" 1
100 1 48 GLN HA 1 48 GLN HB2 2.500 . 3.000 2.941 2.941 2.941 . 0 0 "[ ]" 1
101 1 48 GLN HA 1 48 GLN HG2 2.900 . 3.400 2.117 2.117 2.117 . 0 0 "[ ]" 1
102 1 50 LEU H 1 50 LEU HA 2.600 . 3.100 2.889 2.889 2.889 . 0 0 "[ ]" 1
103 1 50 LEU H 1 50 LEU HG 3.100 . 3.600 2.508 2.508 2.508 . 0 0 "[ ]" 1
104 1 50 LEU H 1 50 LEU MD1 3.100 . 3.600 3.596 3.596 3.596 . 0 0 "[ ]" 1
105 1 50 LEU H 1 50 LEU MD2 3.700 . 4.200 1.255 1.255 1.255 . 0 0 "[ ]" 1
106 1 51 THR HA 1 51 THR HB 2.700 . 3.200 2.774 2.774 2.774 . 0 0 "[ ]" 1
107 1 52 ALA H 1 52 ALA MB 3.100 . 3.600 1.977 1.977 1.977 . 0 0 "[ ]" 1
108 1 56 CYS H 1 56 CYS HB2 3.500 . 4.000 2.712 2.712 2.712 . 0 0 "[ ]" 1
109 1 56 CYS HA 1 56 CYS HB2 2.700 . 3.200 2.650 2.650 2.650 . 0 0 "[ ]" 1
110 1 57 GLU H 1 57 GLU HB2 3.200 . 3.700 2.278 2.278 2.278 . 0 0 "[ ]" 1
111 1 57 GLU H 1 57 GLU HB3 3.600 . 4.100 3.366 3.366 3.366 . 0 0 "[ ]" 1
112 1 57 GLU H 1 57 GLU QG 3.100 . 3.600 3.591 3.591 3.591 . 0 0 "[ ]" 1
113 1 58 ILE H 1 58 ILE MD 3.600 . 4.100 3.776 3.776 3.776 . 0 0 "[ ]" 1
114 1 58 ILE H 1 58 ILE HB 3.000 . 3.500 2.159 2.159 2.159 . 0 0 "[ ]" 1
115 1 60 GLU H 1 60 GLU QB 3.200 . 3.700 2.905 2.905 2.905 . 0 0 "[ ]" 1
116 1 60 GLU H 1 60 GLU QG 3.000 . 3.500 1.908 1.908 1.908 . 0 0 "[ ]" 1
117 1 61 ASP H 1 61 ASP HB3 3.300 . 3.800 3.061 3.061 3.061 . 0 0 "[ ]" 1
118 1 61 ASP HA 1 61 ASP HB2 2.700 . 3.200 2.802 2.802 2.802 . 0 0 "[ ]" 1
119 1 62 GLY H 1 62 GLY HA3 2.800 . 3.300 2.938 2.938 2.938 . 0 0 "[ ]" 1
120 1 63 LYS H 1 63 LYS HA 2.600 . 3.100 2.668 2.668 2.668 . 0 0 "[ ]" 1
121 1 63 LYS HA 1 63 LYS QG 3.300 . 3.800 3.296 3.296 3.296 . 0 0 "[ ]" 1
122 1 63 LYS H 1 63 LYS HB2 3.200 . 3.700 3.599 3.599 3.599 . 0 0 "[ ]" 1
123 1 63 LYS H 1 63 LYS QG 3.400 . 3.900 2.266 2.266 2.266 . 0 0 "[ ]" 1
124 1 64 LYS H 1 64 LYS HB3 3.100 . 3.600 3.572 3.572 3.572 . 0 0 "[ ]" 1
125 1 64 LYS H 1 64 LYS HB2 2.900 . 3.400 2.595 2.595 2.595 . 0 0 "[ ]" 1
126 1 64 LYS H 1 64 LYS HG2 3.600 . 4.100 4.104 4.104 4.104 0.004 1 0 "[ ]" 1
127 1 65 HIS HB2 1 65 HIS HD2 3.300 . 3.800 2.752 2.752 2.752 . 0 0 "[ ]" 1
128 1 65 HIS H 1 65 HIS HB2 3.300 . 3.800 2.565 2.565 2.565 . 0 0 "[ ]" 1
129 1 65 HIS H 1 65 HIS HD2 3.600 . 4.100 3.940 3.940 3.940 . 0 0 "[ ]" 1
130 1 66 ILE H 1 66 ILE MD 3.800 . 4.300 3.568 3.568 3.568 . 0 0 "[ ]" 1
131 1 66 ILE H 1 66 ILE MG 3.700 . 4.200 3.821 3.821 3.821 . 0 0 "[ ]" 1
132 1 66 ILE HA 1 66 ILE HB 3.000 . 3.500 3.037 3.037 3.037 . 0 0 "[ ]" 1
133 1 66 ILE H 1 66 ILE HB 3.000 . 3.500 2.544 2.544 2.544 . 0 0 "[ ]" 1
134 1 67 LEU HA 1 67 LEU QD 3.900 . 4.400 2.297 2.297 2.297 . 0 0 "[ ]" 1
135 1 67 LEU H 1 67 LEU HB2 3.300 . 3.800 2.866 2.866 2.866 . 0 0 "[ ]" 1
136 1 67 LEU H 1 67 LEU HB3 3.100 . 3.600 2.442 2.442 2.442 . 0 0 "[ ]" 1
137 1 67 LEU QD 1 67 LEU HG 2.200 . 2.700 1.898 1.898 1.898 . 0 0 "[ ]" 1
138 1 68 ILE HA 1 68 ILE MG 2.600 . 3.100 2.387 2.387 2.387 . 0 0 "[ ]" 1
139 1 68 ILE HG12 1 68 ILE MG 2.500 . 3.000 2.336 2.336 2.336 . 0 0 "[ ]" 1
140 1 68 ILE HG13 1 68 ILE MG 2.700 . 3.200 3.184 3.184 3.184 . 0 0 "[ ]" 1
141 1 68 ILE MD 1 68 ILE MG 2.100 . 2.600 1.870 1.870 1.870 . 0 0 "[ ]" 1
142 1 68 ILE HB 1 68 ILE MG 2.400 . 2.900 2.125 2.125 2.125 . 0 0 "[ ]" 1
143 1 69 LEU HA 1 69 LEU HG 2.100 . 2.600 2.280 2.280 2.280 . 0 0 "[ ]" 1
144 1 69 LEU H 1 69 LEU QB 3.300 . 3.800 2.019 2.019 2.019 . 0 0 "[ ]" 1
145 1 69 LEU H 1 69 LEU HG 3.500 . 4.000 3.238 3.238 3.238 . 0 0 "[ ]" 1
146 1 70 HIS H 1 70 HIS QB 3.400 . 3.900 2.195 2.195 2.195 . 0 0 "[ ]" 1
147 1 70 HIS H 1 70 HIS HD2 3.600 . 4.100 2.882 2.882 2.882 . 0 0 "[ ]" 1
148 1 71 ASN H 1 71 ASN HA 2.600 . 3.100 2.598 2.598 2.598 . 0 0 "[ ]" 1
149 1 71 ASN H 1 71 ASN HB3 3.400 . 3.900 2.253 2.253 2.253 . 0 0 "[ ]" 1
150 1 71 ASN HA 1 71 ASN HB2 2.800 . 3.300 2.259 2.259 2.259 . 0 0 "[ ]" 1
151 1 71 ASN HB3 1 71 ASN HD22 3.800 . 4.300 3.568 3.568 3.568 . 0 0 "[ ]" 1
152 1 71 ASN HB2 1 71 ASN HD22 3.400 . 3.900 3.810 3.810 3.810 . 0 0 "[ ]" 1
153 1 72 CYS H 1 72 CYS HB2 3.700 . 4.200 2.596 2.596 2.596 . 0 0 "[ ]" 1
154 1 72 CYS HA 1 72 CYS HB3 2.700 . 3.200 2.386 2.386 2.386 . 0 0 "[ ]" 1
155 1 72 CYS H 1 72 CYS HG 2.700 . 3.200 1.873 1.873 1.873 . 0 0 "[ ]" 1
156 1 73 GLN H 1 73 GLN QB 2.800 . 3.300 1.954 1.954 1.954 . 0 0 "[ ]" 1
157 1 73 GLN H 1 73 GLN HG3 3.300 . 3.800 4.016 4.016 4.016 0.216 1 0 "[ ]" 1
158 1 73 GLN HG2 1 73 GLN NE2 3.200 . 3.700 3.165 3.165 3.165 . 0 0 "[ ]" 1
159 1 73 GLN HG3 1 73 GLN NE2 3.000 . 3.500 2.520 2.520 2.520 . 0 0 "[ ]" 1
160 1 74 LEU H 1 74 LEU HB2 3.300 . 3.800 2.047 2.047 2.047 . 0 0 "[ ]" 1
161 1 74 LEU H 1 74 LEU MD2 3.800 . 4.300 4.193 4.193 4.193 . 0 0 "[ ]" 1
162 1 74 LEU HA 1 74 LEU HG 2.700 . 3.200 2.382 2.382 2.382 . 0 0 "[ ]" 1
163 1 74 LEU HA 1 74 LEU MD1 2.300 . 2.800 2.076 2.076 2.076 . 0 0 "[ ]" 1
164 1 74 LEU HA 1 74 LEU MD2 3.200 . 3.700 3.715 3.715 3.715 0.015 1 0 "[ ]" 1
165 1 76 MET H 1 76 MET HG2 2.500 . 3.000 3.042 3.042 3.042 0.042 1 0 "[ ]" 1
166 1 76 MET HA 1 76 MET HG2 2.500 . 3.000 2.132 2.132 2.132 . 0 0 "[ ]" 1
167 1 76 MET HA 1 76 MET HG3 2.600 . 3.100 3.147 3.147 3.147 0.047 1 0 "[ ]" 1
168 1 77 THR H 1 77 THR HG1 3.300 . 3.800 1.634 1.634 1.634 . 0 0 "[ ]" 1
169 1 77 THR H 1 77 THR MG 3.700 . 4.200 3.576 3.576 3.576 . 0 0 "[ ]" 1
170 1 80 VAL H 1 80 VAL HB 2.900 . 3.400 2.127 2.127 2.127 . 0 0 "[ ]" 1
171 1 80 VAL H 1 80 VAL MG1 3.700 . 4.200 3.586 3.586 3.586 . 0 0 "[ ]" 1
172 1 80 VAL HB 1 80 VAL MG1 2.400 . 2.900 2.109 2.109 2.109 . 0 0 "[ ]" 1
173 1 80 VAL H 1 80 VAL MG2 3.300 . 3.800 2.756 2.756 2.756 . 0 0 "[ ]" 1
174 1 80 VAL HA 1 80 VAL MG2 2.500 . 3.000 2.176 2.176 2.176 . 0 0 "[ ]" 1
175 1 80 VAL HA 1 80 VAL MG1 2.700 . 3.200 2.576 2.576 2.576 . 0 0 "[ ]" 1
176 1 81 SER H 1 81 SER HB2 3.800 . 4.300 3.598 3.598 3.598 . 0 0 "[ ]" 1
177 1 81 SER HA 1 81 SER HB3 2.500 . 3.000 2.485 2.485 2.485 . 0 0 "[ ]" 1
178 1 81 SER HA 1 81 SER HB2 2.600 . 3.100 2.463 2.463 2.463 . 0 0 "[ ]" 1
179 1 82 PHE H 1 82 PHE HB3 3.100 . 3.600 2.373 2.373 2.373 . 0 0 "[ ]" 1
180 1 82 PHE HB3 1 82 PHE QD 2.900 . 3.400 2.305 2.305 2.305 . 0 0 "[ ]" 1
181 1 83 GLN HE21 1 83 GLN HG2 3.400 . 3.900 2.469 2.469 2.469 . 0 0 "[ ]" 1
182 1 83 GLN HE22 1 83 GLN HG3 3.600 . 4.100 3.765 3.765 3.765 . 0 0 "[ ]" 1
183 1 84 ALA H 1 84 ALA MB 3.400 . 3.900 2.714 2.714 2.714 . 0 0 "[ ]" 1
184 1 85 ALA H 1 85 ALA HA 2.500 . 3.000 2.381 2.381 2.381 . 0 0 "[ ]" 1
185 1 85 ALA H 1 85 ALA MB 3.000 . 3.500 2.640 2.640 2.640 . 0 0 "[ ]" 1
186 1 86 ASN H 1 86 ASN HB3 3.100 . 3.600 2.313 2.313 2.313 . 0 0 "[ ]" 1
187 1 86 ASN H 1 86 ASN HB2 3.500 . 4.000 3.394 3.394 3.394 . 0 0 "[ ]" 1
188 1 86 ASN HA 1 86 ASN HB2 2.400 . 2.900 2.298 2.298 2.298 . 0 0 "[ ]" 1
189 1 86 ASN HB3 1 86 ASN HD22 3.000 . 3.500 3.516 3.516 3.516 0.016 1 0 "[ ]" 1
190 1 87 ALA H 1 87 ALA MB 2.400 . 2.900 2.176 2.176 2.176 . 0 0 "[ ]" 1
191 1 88 LYS H 1 88 LYS HB2 3.400 . 3.900 2.882 2.882 2.882 . 0 0 "[ ]" 1
192 1 88 LYS HA 1 88 LYS QG 3.300 . 3.800 2.108 2.108 2.108 . 0 0 "[ ]" 1
193 1 89 SER H 1 89 SER HB2 3.700 . 4.200 3.639 3.639 3.639 . 0 0 "[ ]" 1
194 1 89 SER H 1 89 SER HB3 3.800 . 4.300 2.846 2.846 2.846 . 0 0 "[ ]" 1
195 1 90 ALA H 1 90 ALA MB 2.800 . 3.300 2.688 2.688 2.688 . 0 0 "[ ]" 1
196 1 92 ASN HA 1 92 ASN QB 2.000 . 2.500 2.529 2.529 2.529 0.029 1 0 "[ ]" 1
197 1 92 ASN QB 1 92 ASN HD21 2.900 . 3.400 2.369 2.369 2.369 . 0 0 "[ ]" 1
198 1 93 LEU H 1 93 LEU QB 3.300 . 3.800 2.506 2.506 2.506 . 0 0 "[ ]" 1
199 1 93 LEU HA 1 93 LEU MD1 2.600 . 3.100 2.220 2.220 2.220 . 0 0 "[ ]" 1
200 1 93 LEU HA 1 93 LEU HG 2.700 . 3.200 3.058 3.058 3.058 . 0 0 "[ ]" 1
201 1 94 LYS H 1 94 LYS HA 2.800 . 3.300 2.999 2.999 2.999 . 0 0 "[ ]" 1
202 1 94 LYS H 1 94 LYS QG 3.400 . 3.900 2.513 2.513 2.513 . 0 0 "[ ]" 1
203 1 95 VAL H 1 95 VAL MG2 2.900 . 3.400 2.775 2.775 2.775 . 0 0 "[ ]" 1
204 1 95 VAL H 1 95 VAL MG1 3.100 . 3.600 3.602 3.602 3.602 0.002 1 0 "[ ]" 1
205 1 95 VAL H 1 95 VAL HB 2.900 . 3.400 2.160 2.160 2.160 . 0 0 "[ ]" 1
206 1 95 VAL HB 1 95 VAL MG2 2.300 . 2.800 2.152 2.152 2.152 . 0 0 "[ ]" 1
207 1 96 LYS HA 1 96 LYS HB3 2.800 . 3.300 2.618 2.618 2.618 . 0 0 "[ ]" 1
208 1 96 LYS H 1 96 LYS HB2 2.900 . 3.400 2.183 2.183 2.183 . 0 0 "[ ]" 1
209 1 96 LYS H 1 96 LYS QG 3.200 . 3.700 2.823 2.823 2.823 . 0 0 "[ ]" 1
210 1 96 LYS H 1 96 LYS QD 4.400 . 4.900 3.969 3.969 3.969 . 0 0 "[ ]" 1
211 1 97 GLU H 1 97 GLU HG3 2.600 . 3.100 2.514 2.514 2.514 . 0 0 "[ ]" 1
212 1 98 LEU HA 1 98 LEU MD1 2.800 . 3.300 2.512 2.512 2.512 . 0 0 "[ ]" 1
213 1 10 LEU HA 1 11 ILE H 2.600 . 3.100 2.235 2.235 2.235 . 0 0 "[ ]" 1
214 1 12 GLU HB3 1 13 VAL H 3.000 . 3.500 1.844 1.844 1.844 . 0 0 "[ ]" 1
215 1 13 VAL HA 1 14 GLU H 2.600 . 3.100 2.339 2.339 2.339 . 0 0 "[ ]" 1
216 1 14 GLU HG2 1 15 LYS H 3.200 . 3.700 3.726 3.726 3.726 0.026 1 0 "[ ]" 1
217 1 15 LYS HA 1 16 PRO HD2 2.300 . 2.800 2.003 2.003 2.003 . 0 0 "[ ]" 1
218 1 15 LYS H 1 16 PRO HD3 3.700 . 4.200 4.223 4.223 4.223 0.023 1 0 "[ ]" 1
219 1 16 PRO HB3 1 17 LEU H 2.900 . 3.400 3.354 3.354 3.354 . 0 0 "[ ]" 1
220 1 17 LEU HA 1 18 TYR H 2.500 . 3.000 2.724 2.724 2.724 . 0 0 "[ ]" 1
221 1 18 TYR HA 1 19 GLY H 2.600 . 3.100 2.220 2.220 2.220 . 0 0 "[ ]" 1
222 1 18 TYR HB3 1 19 GLY H 3.700 . 4.200 3.559 3.559 3.559 . 0 0 "[ ]" 1
223 1 19 GLY HA2 1 20 VAL H 2.600 . 3.100 2.204 2.204 2.204 . 0 0 "[ ]" 1
224 1 19 GLY HA3 1 20 VAL H 2.900 . 3.400 3.221 3.221 3.221 . 0 0 "[ ]" 1
225 1 20 VAL HA 1 21 GLU H 2.400 . 2.900 2.319 2.319 2.319 . 0 0 "[ ]" 1
226 1 20 VAL MG1 1 21 GLU H 3.700 . 4.200 3.432 3.432 3.432 . 0 0 "[ ]" 1
227 1 21 GLU HA 1 22 VAL MG1 3.400 . 3.900 3.114 3.114 3.114 . 0 0 "[ ]" 1
228 1 21 GLU HA 1 22 VAL H 2.400 . 2.900 2.402 2.402 2.402 . 0 0 "[ ]" 1
229 1 21 GLU HB2 1 22 VAL H 3.500 . 4.000 3.481 3.481 3.481 . 0 0 "[ ]" 1
230 1 21 GLU HB3 1 22 VAL H 3.300 . 3.800 2.849 2.849 2.849 . 0 0 "[ ]" 1
231 1 23 PHE HA 1 24 VAL H 2.600 . 3.100 2.493 2.493 2.493 . 0 0 "[ ]" 1
232 1 24 VAL HA 1 25 GLY H 2.500 . 3.000 2.242 2.242 2.242 . 0 0 "[ ]" 1
233 1 24 VAL QG 1 25 GLY H 3.000 . 3.500 3.088 3.088 3.088 . 0 0 "[ ]" 1
234 1 25 GLY HA3 1 26 GLU H 3.900 . 4.400 2.869 2.869 2.869 . 0 0 "[ ]" 1
235 1 25 GLY HA2 1 26 GLU H 3.800 . 4.300 3.555 3.555 3.555 . 0 0 "[ ]" 1
236 1 26 GLU HA 1 27 THR H 3.000 . 3.500 2.975 2.975 2.975 . 0 0 "[ ]" 1
237 1 26 GLU HB3 1 27 THR H 2.800 . 3.300 1.651 1.651 1.651 . 0 0 "[ ]" 1
238 1 26 GLU HG3 1 27 THR H 3.400 . 3.900 3.913 3.913 3.913 0.013 1 0 "[ ]" 1
239 1 27 THR HA 1 28 ALA H 2.500 . 3.000 2.217 2.217 2.217 . 0 0 "[ ]" 1
240 1 27 THR MG 1 28 ALA H 3.000 . 3.500 3.238 3.238 3.238 . 0 0 "[ ]" 1
241 1 28 ALA MB 1 29 HIS H 2.600 . 3.100 2.659 2.659 2.659 . 0 0 "[ ]" 1
242 1 29 HIS HB2 1 30 PHE H 4.000 . 4.500 4.491 4.491 4.491 . 0 0 "[ ]" 1
243 1 30 PHE HA 1 31 GLU H 2.600 . 3.100 2.219 2.219 2.219 . 0 0 "[ ]" 1
244 1 30 PHE HB3 1 31 GLU H 3.300 . 3.800 3.699 3.699 3.699 . 0 0 "[ ]" 1
245 1 31 GLU HA 1 32 ILE H 2.500 . 3.000 2.375 2.375 2.375 . 0 0 "[ ]" 1
246 1 31 GLU HA 1 32 ILE MG 3.600 . 4.100 3.239 3.239 3.239 . 0 0 "[ ]" 1
247 1 31 GLU HB2 1 32 ILE H 3.500 . 4.000 3.967 3.967 3.967 . 0 0 "[ ]" 1
248 1 31 GLU QG 1 32 ILE H 3.400 . 3.900 3.717 3.717 3.717 . 0 0 "[ ]" 1
249 1 32 ILE HB 1 33 GLU H 3.900 . 4.400 4.408 4.408 4.408 0.008 1 0 "[ ]" 1
250 1 34 LEU HA 1 35 SER H 2.600 . 3.100 3.001 3.001 3.001 . 0 0 "[ ]" 1
251 1 35 SER HA 1 36 GLU H 3.600 . 4.100 3.549 3.549 3.549 . 0 0 "[ ]" 1
252 1 36 GLU HA 1 37 PRO HD2 2.400 . 2.900 2.212 2.212 2.212 . 0 0 "[ ]" 1
253 1 36 GLU HA 1 37 PRO HD3 2.400 . 2.900 2.159 2.159 2.159 . 0 0 "[ ]" 1
254 1 37 PRO HA 1 38 ASP H 2.900 . 3.400 2.664 2.664 2.664 . 0 0 "[ ]" 1
255 1 37 PRO QB 1 38 ASP H 3.200 . 3.700 2.182 2.182 2.182 . 0 0 "[ ]" 1
256 1 39 VAL HA 1 40 HIS H 2.500 . 3.000 2.591 2.591 2.591 . 0 0 "[ ]" 1
257 1 40 HIS HB2 1 41 GLY H 3.700 . 4.200 4.070 4.070 4.070 . 0 0 "[ ]" 1
258 1 42 GLN HA 1 43 TRP H 2.600 . 3.100 2.213 2.213 2.213 . 0 0 "[ ]" 1
259 1 42 GLN HG3 1 43 TRP H 3.700 . 4.200 3.438 3.438 3.438 . 0 0 "[ ]" 1
260 1 44 LYS HA 1 45 LEU H 2.600 . 3.100 2.214 2.214 2.214 . 0 0 "[ ]" 1
261 1 44 LYS QG 1 45 LEU H 3.100 . 3.600 2.838 2.838 2.838 . 0 0 "[ ]" 1
262 1 45 LEU HA 1 46 LYS H 2.700 . 3.200 2.817 2.817 2.817 . 0 0 "[ ]" 1
263 1 46 LYS HA 1 47 GLY H 3.200 . 3.700 3.520 3.520 3.520 . 0 0 "[ ]" 1
264 1 46 LYS HB2 1 47 GLY H 3.600 . 4.100 3.867 3.867 3.867 . 0 0 "[ ]" 1
265 1 47 GLY HA3 1 48 GLN H 3.500 . 4.000 3.530 3.530 3.530 . 0 0 "[ ]" 1
266 1 47 GLY HA2 1 48 GLN H 3.600 . 4.100 2.924 2.924 2.924 . 0 0 "[ ]" 1
267 1 50 LEU HG 1 51 THR H 3.300 . 3.800 2.283 2.283 2.283 . 0 0 "[ ]" 1
268 1 50 LEU MD2 1 51 THR H 3.300 . 3.800 3.732 3.732 3.732 . 0 0 "[ ]" 1
269 1 50 LEU MD1 1 51 THR H 3.800 . 4.300 2.434 2.434 2.434 . 0 0 "[ ]" 1
270 1 51 THR HB 1 52 ALA H 3.400 . 3.900 3.888 3.888 3.888 . 0 0 "[ ]" 1
271 1 52 ALA HA 1 53 SER H 2.300 . 2.800 2.224 2.224 2.224 . 0 0 "[ ]" 1
272 1 52 ALA MB 1 53 SER H 3.000 . 3.500 3.482 3.482 3.482 . 0 0 "[ ]" 1
273 1 54 PRO HD2 1 55 ASP H 3.700 . 4.200 2.505 2.505 2.505 . 0 0 "[ ]" 1
274 1 54 PRO HB2 1 55 ASP HA 3.900 . 4.400 4.345 4.345 4.345 . 0 0 "[ ]" 1
275 1 55 ASP HA 1 56 CYS H 3.800 . 4.300 3.262 3.262 3.262 . 0 0 "[ ]" 1
276 1 57 GLU HA 1 58 ILE H 2.400 . 2.900 2.366 2.366 2.366 . 0 0 "[ ]" 1
277 1 57 GLU HB3 1 58 ILE H 3.700 . 4.200 4.200 4.200 4.200 0.000 1 0 "[ ]" 1
278 1 59 ILE HA 1 60 GLU H 2.500 . 3.000 2.259 2.259 2.259 . 0 0 "[ ]" 1
279 1 60 GLU HA 1 61 ASP H 2.600 . 3.100 2.231 2.231 2.231 . 0 0 "[ ]" 1
280 1 61 ASP HA 1 62 GLY H 2.600 . 3.100 3.052 3.052 3.052 . 0 0 "[ ]" 1
281 1 62 GLY HA3 1 63 LYS H 3.500 . 4.000 2.161 2.161 2.161 . 0 0 "[ ]" 1
282 1 62 GLY HA2 1 63 LYS H 2.800 . 3.300 3.336 3.336 3.336 0.036 1 0 "[ ]" 1
283 1 63 LYS QB 1 64 LYS H 3.600 . 4.100 3.697 3.697 3.697 . 0 0 "[ ]" 1
284 1 63 LYS QG 1 64 LYS H 3.600 . 4.100 2.340 2.340 2.340 . 0 0 "[ ]" 1
285 1 64 LYS HA 1 65 HIS H 2.500 . 3.000 2.339 2.339 2.339 . 0 0 "[ ]" 1
286 1 64 LYS HB3 1 65 HIS H 3.600 . 4.100 3.002 3.002 3.002 . 0 0 "[ ]" 1
287 1 65 HIS HB3 1 66 ILE H 3.500 . 4.000 3.599 3.599 3.599 . 0 0 "[ ]" 1
288 1 66 ILE HA 1 67 LEU H 2.500 . 3.000 2.220 2.220 2.220 . 0 0 "[ ]" 1
289 1 66 ILE MG 1 67 LEU H 2.800 . 3.300 2.420 2.420 2.420 . 0 0 "[ ]" 1
290 1 67 LEU HG 1 68 ILE H 2.900 . 3.400 2.012 2.012 2.012 . 0 0 "[ ]" 1
291 1 68 ILE HA 1 69 LEU H 2.500 . 3.000 2.379 2.379 2.379 . 0 0 "[ ]" 1
292 1 68 ILE MG 1 69 LEU H 3.200 . 3.700 3.568 3.568 3.568 . 0 0 "[ ]" 1
293 1 69 LEU HA 1 70 HIS H 2.500 . 3.000 2.230 2.230 2.230 . 0 0 "[ ]" 1
294 1 70 HIS HA 1 71 ASN H 2.700 . 3.200 2.766 2.766 2.766 . 0 0 "[ ]" 1
295 1 72 CYS HA 1 73 GLN H 2.600 . 3.100 2.228 2.228 2.228 . 0 0 "[ ]" 1
296 1 72 CYS HB2 1 73 GLN H 3.500 . 4.000 4.033 4.033 4.033 0.033 1 0 "[ ]" 1
297 1 73 GLN HA 1 74 LEU H 2.800 . 3.300 2.647 2.647 2.647 . 0 0 "[ ]" 1
298 1 73 GLN HG2 1 74 LEU H 3.100 . 3.600 2.651 2.651 2.651 . 0 0 "[ ]" 1
299 1 75 GLY HA3 1 76 MET H 3.500 . 4.000 2.700 2.700 2.700 . 0 0 "[ ]" 1
300 1 77 THR HA 1 78 GLY H 2.500 . 3.000 2.439 2.439 2.439 . 0 0 "[ ]" 1
301 1 78 GLY HA3 1 79 GLU H 2.900 . 3.400 2.238 2.238 2.238 . 0 0 "[ ]" 1
302 1 78 GLY HA2 1 79 GLU H 2.700 . 3.200 3.087 3.087 3.087 . 0 0 "[ ]" 1
303 1 79 GLU HB2 1 80 VAL H 3.500 . 4.000 3.180 3.180 3.180 . 0 0 "[ ]" 1
304 1 79 GLU HB3 1 80 VAL H 3.800 . 4.300 3.737 3.737 3.737 . 0 0 "[ ]" 1
305 1 80 VAL HA 1 81 SER H 2.500 . 3.000 2.314 2.314 2.314 . 0 0 "[ ]" 1
306 1 80 VAL MG1 1 81 SER H 3.200 . 3.700 3.356 3.356 3.356 . 0 0 "[ ]" 1
307 1 80 VAL MG2 1 81 SER H 3.800 . 4.300 4.121 4.121 4.121 . 0 0 "[ ]" 1
308 1 81 SER HA 1 82 PHE H 2.600 . 3.100 2.227 2.227 2.227 . 0 0 "[ ]" 1
309 1 81 SER HB2 1 82 PHE H 3.600 . 4.100 3.820 3.820 3.820 . 0 0 "[ ]" 1
310 1 82 PHE HB3 1 83 GLN H 3.600 . 4.100 3.931 3.931 3.931 . 0 0 "[ ]" 1
311 1 83 GLN HA 1 84 ALA H 2.300 . 2.800 2.223 2.223 2.223 . 0 0 "[ ]" 1
312 1 84 ALA HA 1 85 ALA H 2.500 . 3.000 2.220 2.220 2.220 . 0 0 "[ ]" 1
313 1 84 ALA MB 1 85 ALA H 3.500 . 4.000 3.181 3.181 3.181 . 0 0 "[ ]" 1
314 1 85 ALA HA 1 86 ASN H 3.400 . 3.900 3.443 3.443 3.443 . 0 0 "[ ]" 1
315 1 85 ALA MB 1 86 ASN H 2.500 . 3.000 1.544 1.544 1.544 . 0 0 "[ ]" 1
316 1 87 ALA HA 1 88 LYS H 2.400 . 2.900 2.378 2.378 2.378 . 0 0 "[ ]" 1
317 1 88 LYS HA 1 89 SER H 2.500 . 3.000 2.223 2.223 2.223 . 0 0 "[ ]" 1
318 1 89 SER HA 1 90 ALA H 2.600 . 3.100 2.531 2.531 2.531 . 0 0 "[ ]" 1
319 1 89 SER HB3 1 90 ALA H 3.800 . 4.300 3.820 3.820 3.820 . 0 0 "[ ]" 1
320 1 89 SER HG 1 90 ALA H 3.600 . 4.100 3.969 3.969 3.969 . 0 0 "[ ]" 1
321 1 90 ALA HA 1 91 ALA H 2.500 . 3.000 2.279 2.279 2.279 . 0 0 "[ ]" 1
322 1 91 ALA MB 1 92 ASN H 2.600 . 3.100 2.213 2.213 2.213 . 0 0 "[ ]" 1
323 1 92 ASN HA 1 93 LEU H 2.500 . 3.000 2.230 2.230 2.230 . 0 0 "[ ]" 1
324 1 92 ASN QB 1 93 LEU H 3.200 . 3.700 3.374 3.374 3.374 . 0 0 "[ ]" 1
325 1 94 LYS HB2 1 95 VAL H 3.600 . 4.100 4.110 4.110 4.110 0.010 1 0 "[ ]" 1
326 1 95 VAL HA 1 96 LYS H 2.300 . 2.800 2.223 2.223 2.223 . 0 0 "[ ]" 1
327 1 95 VAL MG1 1 96 LYS H 3.200 . 3.700 3.009 3.009 3.009 . 0 0 "[ ]" 1
328 1 95 VAL MG2 1 96 LYS H 4.000 . 4.500 3.991 3.991 3.991 . 0 0 "[ ]" 1
329 1 97 GLU HA 1 98 LEU H 2.500 . 3.000 2.587 2.587 2.587 . 0 0 "[ ]" 1
330 1 97 GLU QB 1 98 LEU H 2.700 . 3.200 2.238 2.238 2.238 . 0 0 "[ ]" 1
331 1 97 GLU HG2 1 98 LEU H 3.400 . 3.900 3.852 3.852 3.852 . 0 0 "[ ]" 1
332 1 13 VAL H 1 14 GLU H 3.800 . 4.300 3.877 3.877 3.877 . 0 0 "[ ]" 1
333 1 14 GLU H 1 15 LYS H 2.700 . 3.200 2.768 2.768 2.768 . 0 0 "[ ]" 1
334 1 15 LYS H 1 33 GLU H 3.500 . 4.000 2.850 2.850 2.850 . 0 0 "[ ]" 1
335 1 20 VAL H 1 94 LYS H 4.000 . 4.500 4.405 4.405 4.405 . 0 0 "[ ]" 1
336 1 24 VAL H 1 96 LYS H 3.900 . 4.400 3.502 3.502 3.502 . 0 0 "[ ]" 1
337 1 25 GLY H 1 26 GLU H 3.100 . 3.600 2.784 2.784 2.784 . 0 0 "[ ]" 1
338 1 25 GLY H 1 72 CYS H 4.000 . 4.500 2.278 2.278 2.278 . 0 0 "[ ]" 1
339 1 28 ALA H 1 69 LEU H 3.300 . 3.800 3.507 3.507 3.507 . 0 0 "[ ]" 1
340 1 30 PHE H 1 67 LEU H 3.500 . 4.000 2.907 2.907 2.907 . 0 0 "[ ]" 1
341 1 32 ILE H 1 65 HIS H 3.500 . 4.000 3.569 3.569 3.569 . 0 0 "[ ]" 1
342 1 35 SER H 1 36 GLU H 3.400 . 3.900 1.931 1.931 1.931 . 0 0 "[ ]" 1
343 1 38 ASP H 1 39 VAL H 3.400 . 3.900 3.319 3.319 3.319 . 0 0 "[ ]" 1
344 1 42 GLN H 1 83 GLN H 3.200 . 3.700 2.694 2.694 2.694 . 0 0 "[ ]" 1
345 1 46 LYS H 1 79 GLU H 3.700 . 4.200 3.093 3.093 3.093 . 0 0 "[ ]" 1
346 1 45 LEU H 1 48 GLN H 3.300 . 3.800 3.153 3.153 3.153 . 0 0 "[ ]" 1
347 1 45 LEU H 1 47 GLY H 3.700 . 4.200 3.860 3.860 3.860 . 0 0 "[ ]" 1
348 1 46 LYS H 1 47 GLY H 3.200 . 3.700 3.126 3.126 3.126 . 0 0 "[ ]" 1
349 1 47 GLY H 1 48 GLN H 3.200 . 3.700 1.780 1.780 1.780 . 0 0 "[ ]" 1
350 1 52 ALA H 1 53 SER H 3.900 . 4.400 4.411 4.411 4.411 0.011 1 0 "[ ]" 1
351 1 53 SER H 1 56 CYS H 3.200 . 3.700 2.675 2.675 2.675 . 0 0 "[ ]" 1
352 1 55 ASP H 1 56 CYS H 2.800 . 3.300 2.304 2.304 2.304 . 0 0 "[ ]" 1
353 1 61 ASP H 1 62 GLY H 3.300 . 3.800 2.670 2.670 2.670 . 0 0 "[ ]" 1
354 1 62 GLY H 1 63 LYS H 3.800 . 4.300 4.374 4.374 4.374 0.074 1 0 "[ ]" 1
355 1 63 LYS H 1 64 LYS H 3.100 . 3.600 3.019 3.019 3.019 . 0 0 "[ ]" 1
356 1 57 GLU H 1 68 ILE H 3.300 . 3.800 3.790 3.790 3.790 . 0 0 "[ ]" 1
357 1 71 ASN H 1 72 CYS H 3.400 . 3.900 3.939 3.939 3.939 0.039 1 0 "[ ]" 1
358 1 74 LEU H 1 75 GLY H 3.200 . 3.700 2.485 2.485 2.485 . 0 0 "[ ]" 1
359 1 75 GLY H 1 76 MET H 3.300 . 3.800 2.910 2.910 2.910 . 0 0 "[ ]" 1
360 1 76 MET H 1 77 THR H 3.000 . 3.500 2.999 2.999 2.999 . 0 0 "[ ]" 1
361 1 77 THR H 1 78 GLY H 3.900 . 4.400 4.036 4.036 4.036 . 0 0 "[ ]" 1
362 1 80 VAL H 1 91 ALA H 3.100 . 3.600 3.043 3.043 3.043 . 0 0 "[ ]" 1
363 1 86 ASN H 1 87 ALA H 2.800 . 3.300 2.040 2.040 2.040 . 0 0 "[ ]" 1
364 1 91 ALA H 1 92 ASN H 4.800 . 5.300 4.488 4.488 4.488 . 0 0 "[ ]" 1
365 1 97 GLU H 1 98 LEU H 4.600 . 5.100 4.582 4.582 4.582 . 0 0 "[ ]" 1
366 1 17 LEU MD1 1 43 TRP HH2 4.000 . 4.500 4.409 4.409 4.409 . 0 0 "[ ]" 1
367 1 17 LEU MD1 1 43 TRP HE3 3.800 . 4.300 3.975 3.975 3.975 . 0 0 "[ ]" 1
368 1 17 LEU MD1 1 43 TRP HZ3 3.100 . 3.600 3.411 3.411 3.411 . 0 0 "[ ]" 1
369 1 17 LEU MD2 1 43 TRP HH2 3.000 . 3.500 2.444 2.444 2.444 . 0 0 "[ ]" 1
370 1 17 LEU MD2 1 43 TRP HZ3 2.900 . 3.400 1.928 1.928 1.928 . 0 0 "[ ]" 1
371 1 17 LEU MD2 1 30 PHE QD 4.900 . 5.400 3.095 3.095 3.095 . 0 0 "[ ]" 1
372 1 17 LEU MD1 1 30 PHE QD 3.500 . 4.000 3.873 3.873 3.873 . 0 0 "[ ]" 1
373 1 18 TYR H 1 30 PHE QD 3.700 . 4.200 2.581 2.581 2.581 . 0 0 "[ ]" 1
374 1 19 GLY HA2 1 30 PHE QD 4.500 . 5.000 4.879 4.879 4.879 . 0 0 "[ ]" 1
375 1 27 THR MG 1 70 HIS HD2 4.100 . 4.600 3.532 3.532 3.532 . 0 0 "[ ]" 1
376 1 30 PHE HB2 1 43 TRP HZ3 3.200 . 3.700 2.093 2.093 2.093 . 0 0 "[ ]" 1
377 1 30 PHE HB3 1 43 TRP HZ3 3.500 . 4.000 1.274 1.274 1.274 . 0 0 "[ ]" 1
378 1 30 PHE HB3 1 43 TRP HH2 3.500 . 4.000 2.751 2.751 2.751 . 0 0 "[ ]" 1
379 1 30 PHE QD 1 31 GLU H 4.400 . 4.900 4.187 4.187 4.187 . 0 0 "[ ]" 1
380 1 31 GLU HA 1 43 TRP HH2 3.500 . 4.000 3.068 3.068 3.068 . 0 0 "[ ]" 1
381 1 32 ILE H 1 43 TRP HH2 4.000 . 4.500 4.148 4.148 4.148 . 0 0 "[ ]" 1
382 1 32 ILE MG 1 43 TRP HH2 3.200 . 3.700 2.557 2.557 2.557 . 0 0 "[ ]" 1
383 1 32 ILE MG 1 43 TRP HZ2 3.500 . 4.000 2.383 2.383 2.383 . 0 0 "[ ]" 1
384 1 32 ILE MG 1 65 HIS HD2 3.500 . 4.000 3.327 3.327 3.327 . 0 0 "[ ]" 1
385 1 33 GLU HA 1 65 HIS HD2 4.200 . 4.700 4.457 4.457 4.457 . 0 0 "[ ]" 1
386 1 34 LEU H 1 65 HIS HD2 4.500 . 5.000 4.133 4.133 4.133 . 0 0 "[ ]" 1
387 1 34 LEU HB2 1 65 HIS HD2 4.100 . 4.600 4.161 4.161 4.161 . 0 0 "[ ]" 1
388 1 34 LEU MD1 1 65 HIS HD2 3.100 . 3.600 1.698 1.698 1.698 . 0 0 "[ ]" 1
389 1 34 LEU MD2 1 65 HIS HD2 2.300 . 2.800 2.800 2.800 2.800 0.000 1 0 "[ ]" 1
390 1 41 GLY H 1 65 HIS HE1 3.500 . 4.000 3.033 3.033 3.033 . 0 0 "[ ]" 1
391 1 42 GLN HA 1 43 TRP HD1 4.100 . 4.600 2.649 2.649 2.649 . 0 0 "[ ]" 1
392 1 43 TRP HE3 1 44 LYS H 3.800 . 4.300 4.300 4.300 4.300 . 1 0 "[ ]" 1
393 1 56 CYS HA 1 70 HIS HD2 4.800 . 5.300 4.526 4.526 4.526 . 0 0 "[ ]" 1
394 1 57 GLU HB3 1 70 HIS HD2 3.300 . 3.800 3.823 3.823 3.823 0.023 1 0 "[ ]" 1
395 1 57 GLU HB2 1 70 HIS HD2 3.900 . 4.400 2.294 2.294 2.294 . 0 0 "[ ]" 1
396 1 43 TRP HD1 1 58 ILE MD 3.300 . 3.800 2.743 2.743 2.743 . 0 0 "[ ]" 1
397 1 43 TRP HD1 1 58 ILE HG12 3.700 . 4.200 3.894 3.894 3.894 . 0 0 "[ ]" 1
398 1 43 TRP HZ2 1 65 HIS HB2 3.300 . 3.800 3.286 3.286 3.286 . 0 0 "[ ]" 1
399 1 43 TRP HE1 1 65 HIS HB3 3.500 . 4.000 3.018 3.018 3.018 . 0 0 "[ ]" 1
400 1 43 TRP HZ2 1 66 ILE HA 4.000 . 4.500 3.629 3.629 3.629 . 0 0 "[ ]" 1
401 1 30 PHE QD 1 67 LEU HB2 3.600 . 4.100 4.115 4.115 4.115 0.015 1 0 "[ ]" 1
402 1 30 PHE QD 1 67 LEU QD 4.100 . 4.600 1.371 1.371 1.371 . 0 0 "[ ]" 1
403 1 43 TRP HZ2 1 67 LEU H 4.000 . 4.500 3.946 3.946 3.946 . 0 0 "[ ]" 1
404 1 43 TRP HE3 1 67 LEU QD 3.100 . 3.600 2.133 2.133 2.133 . 0 0 "[ ]" 1
405 1 43 TRP HZ3 1 67 LEU QD 3.600 . 4.100 2.855 2.855 2.855 . 0 0 "[ ]" 1
406 1 68 ILE MG 1 70 HIS HE1 3.200 . 3.700 3.672 3.672 3.672 . 0 0 "[ ]" 1
407 1 68 ILE MG 1 70 HIS HD2 3.500 . 4.000 2.968 2.968 2.968 . 0 0 "[ ]" 1
408 1 29 HIS HD2 1 68 ILE MG 4.100 . 4.600 3.564 3.564 3.564 . 0 0 "[ ]" 1
409 1 29 HIS HD2 1 68 ILE MD 3.400 . 3.900 3.766 3.766 3.766 . 0 0 "[ ]" 1
410 1 43 TRP HZ2 1 65 HIS HB3 3.000 . 3.500 2.320 2.320 2.320 . 0 0 "[ ]" 1
411 1 43 TRP HE3 1 80 VAL MG1 2.800 . 3.300 2.020 2.020 2.020 . 0 0 "[ ]" 1
412 1 43 TRP HZ3 1 80 VAL MG1 2.900 . 3.400 2.380 2.380 2.380 . 0 0 "[ ]" 1
413 1 30 PHE QD 1 80 VAL MG1 3.500 . 4.000 2.951 2.951 2.951 . 0 0 "[ ]" 1
414 1 43 TRP HZ3 1 82 PHE HB2 4.500 . 5.000 4.255 4.255 4.255 . 0 0 "[ ]" 1
415 1 30 PHE QD 1 91 ALA MB 3.000 . 3.500 2.821 2.821 2.821 . 0 0 "[ ]" 1
416 1 23 PHE QD 1 98 LEU HA 4.000 . 4.500 3.770 3.770 3.770 . 0 0 "[ ]" 1
417 1 23 PHE HZ 1 98 LEU HA 3.700 . 4.200 3.987 3.987 3.987 . 0 0 "[ ]" 1
418 1 10 LEU QB 1 86 ASN HD21 3.400 . 3.900 3.116 3.116 3.116 . 0 0 "[ ]" 1
419 1 10 LEU QB 1 86 ASN HD22 3.800 . 4.300 4.016 4.016 4.016 . 0 0 "[ ]" 1
420 1 11 ILE H 1 86 ASN HD22 3.800 . 4.300 4.200 4.200 4.200 . 0 0 "[ ]" 1
421 1 11 ILE MD 1 36 GLU H 3.500 . 4.000 2.558 2.558 2.558 . 0 0 "[ ]" 1
422 1 11 ILE MG 1 36 GLU H 3.500 . 4.000 1.743 1.743 1.743 . 0 0 "[ ]" 1
423 1 11 ILE MG 1 36 GLU HG3 2.800 . 3.300 1.678 1.678 1.678 . 0 0 "[ ]" 1
424 1 11 ILE H 1 85 ALA MB 3.100 . 3.600 3.498 3.498 3.498 . 0 0 "[ ]" 1
425 1 13 VAL MG1 1 15 LYS H 3.100 . 3.600 2.439 2.439 2.439 . 0 0 "[ ]" 1
426 1 13 VAL MG2 1 88 LYS H 3.200 . 3.700 2.089 2.089 2.089 . 0 0 "[ ]" 1
427 1 13 VAL MG2 1 89 SER HB3 3.300 . 3.800 2.782 2.782 2.782 . 0 0 "[ ]" 1
428 1 17 LEU MD1 1 90 ALA H 3.900 . 4.400 2.642 2.642 2.642 . 0 0 "[ ]" 1
429 1 17 LEU MD1 1 81 SER HA 3.500 . 4.000 3.005 3.005 3.005 . 0 0 "[ ]" 1
430 1 17 LEU MD1 1 90 ALA HA 3.100 . 3.600 2.788 2.788 2.788 . 0 0 "[ ]" 1
431 1 17 LEU MD1 1 91 ALA H 3.300 . 3.800 2.356 2.356 2.356 . 0 0 "[ ]" 1
432 1 18 TYR HA 1 91 ALA MB 3.300 . 3.800 2.894 2.894 2.894 . 0 0 "[ ]" 1
433 1 21 GLU HA 1 94 LYS H 3.000 . 3.500 2.903 2.903 2.903 . 0 0 "[ ]" 1
434 1 20 VAL MG1 1 29 HIS H 3.800 . 4.300 2.478 2.478 2.478 . 0 0 "[ ]" 1
435 1 22 VAL MG1 1 24 VAL H 3.600 . 4.100 3.628 3.628 3.628 . 0 0 "[ ]" 1
436 1 22 VAL MG1 1 72 CYS HB2 3.100 . 3.600 2.247 2.247 2.247 . 0 0 "[ ]" 1
437 1 23 PHE HA 1 96 LYS H 3.000 . 3.500 3.458 3.458 3.458 . 0 0 "[ ]" 1
438 1 24 VAL HA 1 26 GLU H 3.600 . 4.100 4.071 4.071 4.071 . 0 0 "[ ]" 1
439 1 24 VAL QG 1 73 GLN NE2 3.500 . 4.000 4.059 4.059 4.059 0.059 1 0 "[ ]" 1
440 1 24 VAL HA 1 95 VAL MG1 2.800 . 3.300 3.282 3.282 3.282 . 0 0 "[ ]" 1
441 1 24 VAL QG 1 74 LEU H 3.200 . 3.700 3.468 3.468 3.468 . 0 0 "[ ]" 1
442 1 24 VAL QG 1 98 LEU H 3.500 . 4.000 4.014 4.014 4.014 0.014 1 0 "[ ]" 1
443 1 25 GLY HA3 1 71 ASN H 4.200 . 4.700 4.557 4.557 4.557 . 0 0 "[ ]" 1
444 1 25 GLY HA2 1 71 ASN HA 3.500 . 4.000 1.799 1.799 1.799 . 0 0 "[ ]" 1
445 1 27 THR HA 1 71 ASN H 3.900 . 4.400 4.295 4.295 4.295 . 0 0 "[ ]" 1
446 1 22 VAL MG1 1 28 ALA HA 4.000 . 4.500 4.279 4.279 4.279 . 0 0 "[ ]" 1
447 1 28 ALA MB 1 69 LEU H 3.700 . 4.200 3.066 3.066 3.066 . 0 0 "[ ]" 1
448 1 29 HIS HA 1 68 ILE HA 2.600 . 3.100 3.066 3.066 3.066 . 0 0 "[ ]" 1
449 1 29 HIS HA 1 69 LEU H 4.000 . 4.500 4.039 4.039 4.039 . 0 0 "[ ]" 1
450 1 30 PHE HB2 1 67 LEU QD 3.100 . 3.600 2.352 2.352 2.352 . 0 0 "[ ]" 1
451 1 30 PHE HB3 1 67 LEU QD 2.900 . 3.400 3.295 3.295 3.295 . 0 0 "[ ]" 1
452 1 17 LEU MD2 1 30 PHE HB2 3.200 . 3.700 3.490 3.490 3.490 . 0 0 "[ ]" 1
453 1 17 LEU MD2 1 30 PHE HB3 2.600 . 3.100 2.058 2.058 2.058 . 0 0 "[ ]" 1
454 1 31 GLU HA 1 66 ILE HA 3.000 . 3.500 2.668 2.668 2.668 . 0 0 "[ ]" 1
455 1 31 GLU HA 1 67 LEU H 3.500 . 4.000 3.646 3.646 3.646 . 0 0 "[ ]" 1
456 1 17 LEU MD2 1 31 GLU HA 3.500 . 4.000 3.951 3.951 3.951 . 0 0 "[ ]" 1
457 1 31 GLU HG3 1 67 LEU H 3.800 . 4.300 3.885 3.885 3.885 . 0 0 "[ ]" 1
458 1 17 LEU MD2 1 31 GLU H 3.300 . 3.800 3.069 3.069 3.069 . 0 0 "[ ]" 1
459 1 17 LEU MD2 1 32 ILE MG 3.600 . 4.100 2.712 2.712 2.712 . 0 0 "[ ]" 1
460 1 32 ILE MG 1 65 HIS H 3.600 . 4.100 3.331 3.331 3.331 . 0 0 "[ ]" 1
461 1 33 GLU HA 1 64 LYS HA 3.000 . 3.500 3.150 3.150 3.150 . 0 0 "[ ]" 1
462 1 33 GLU HG3 1 64 LYS QG 2.700 . 3.200 2.403 2.403 2.403 . 0 0 "[ ]" 1
463 1 33 GLU HA 1 65 HIS H 4.100 . 4.600 3.728 3.728 3.728 . 0 0 "[ ]" 1
464 1 14 GLU H 1 34 LEU HA 3.000 . 3.500 3.166 3.166 3.166 . 0 0 "[ ]" 1
465 1 13 VAL HA 1 34 LEU HA 2.700 . 3.200 2.798 2.798 2.798 . 0 0 "[ ]" 1
466 1 15 LYS H 1 34 LEU HA 5.000 . 5.500 4.744 4.744 4.744 . 0 0 "[ ]" 1
467 1 41 GLY HA2 1 84 ALA HA 2.700 . 3.200 2.778 2.778 2.778 . 0 0 "[ ]" 1
468 1 43 TRP HA 1 82 PHE HA 2.600 . 3.100 2.339 2.339 2.339 . 0 0 "[ ]" 1
469 1 43 TRP HA 1 83 GLN H 4.000 . 4.500 3.615 3.615 3.615 . 0 0 "[ ]" 1
470 1 44 LYS QG 1 47 GLY H 3.600 . 4.100 2.582 2.582 2.582 . 0 0 "[ ]" 1
471 1 44 LYS QG 1 47 GLY HA3 2.700 . 3.200 3.204 3.204 3.204 0.004 1 0 "[ ]" 1
472 1 44 LYS QG 1 48 GLN H 3.300 . 3.800 1.533 1.533 1.533 . 0 0 "[ ]" 1
473 1 44 LYS HA 1 50 LEU H 3.300 . 3.800 3.472 3.472 3.472 . 0 0 "[ ]" 1
474 1 45 LEU HA 1 80 VAL HA 2.900 . 3.400 3.145 3.145 3.145 . 0 0 "[ ]" 1
475 1 45 LEU HA 1 80 VAL MG2 3.000 . 3.500 3.451 3.451 3.451 . 0 0 "[ ]" 1
476 1 56 CYS HA 1 69 LEU HA 3.700 . 4.200 3.245 3.245 3.245 . 0 0 "[ ]" 1
477 1 56 CYS HA 1 69 LEU MD2 2.900 . 3.400 2.808 2.808 2.808 . 0 0 "[ ]" 1
478 1 56 CYS HA 1 70 HIS H 3.600 . 4.100 3.968 3.968 3.968 . 0 0 "[ ]" 1
479 1 53 SER H 1 56 CYS HB3 3.300 . 3.800 1.623 1.623 1.623 . 0 0 "[ ]" 1
480 1 60 GLU HA 1 66 ILE H 4.100 . 4.600 2.643 2.643 2.643 . 0 0 "[ ]" 1
481 1 60 GLU QB 1 66 ILE H 3.700 . 4.200 2.769 2.769 2.769 . 0 0 "[ ]" 1
482 1 60 GLU HA 1 65 HIS HA 2.800 . 3.300 2.709 2.709 2.709 . 0 0 "[ ]" 1
483 1 61 ASP HB3 1 63 LYS QG 2.700 . 3.200 3.148 3.148 3.148 . 0 0 "[ ]" 1
484 1 62 GLY HA2 1 64 LYS H 3.600 . 4.100 3.513 3.513 3.513 . 0 0 "[ ]" 1
485 1 38 ASP H 1 62 GLY HA3 3.900 . 4.400 3.105 3.105 3.105 . 0 0 "[ ]" 1
486 1 61 ASP H 1 65 HIS HA 4.000 . 4.500 3.783 3.783 3.783 . 0 0 "[ ]" 1
487 1 32 ILE MG 1 65 HIS HB2 2.700 . 3.200 1.777 1.777 1.777 . 0 0 "[ ]" 1
488 1 32 ILE MG 1 65 HIS HB3 2.400 . 2.900 2.703 2.703 2.703 . 0 0 "[ ]" 1
489 1 59 ILE H 1 67 LEU HA 3.800 . 4.300 3.223 3.223 3.223 . 0 0 "[ ]" 1
490 1 30 PHE H 1 67 LEU HB3 3.700 . 4.200 2.743 2.743 2.743 . 0 0 "[ ]" 1
491 1 57 GLU H 1 67 LEU QD 3.500 . 4.000 4.008 4.008 4.008 0.008 1 0 "[ ]" 1
492 1 67 LEU QD 1 69 LEU MD1 2.300 . 2.800 2.025 2.025 2.025 . 0 0 "[ ]" 1
493 1 30 PHE H 1 68 ILE HA 3.700 . 4.200 4.183 4.183 4.183 . 0 0 "[ ]" 1
494 1 57 GLU H 1 69 LEU HA 3.800 . 4.300 3.047 3.047 3.047 . 0 0 "[ ]" 1
495 1 28 ALA H 1 69 LEU QB 3.900 . 4.400 3.064 3.064 3.064 . 0 0 "[ ]" 1
496 1 28 ALA H 1 70 HIS HA 3.800 . 4.300 3.707 3.707 3.707 . 0 0 "[ ]" 1
497 1 27 THR HA 1 72 CYS HG 3.800 . 4.300 3.663 3.663 3.663 . 0 0 "[ ]" 1
498 1 74 LEU H 1 95 VAL MG1 4.100 . 4.600 2.944 2.944 2.944 . 0 0 "[ ]" 1
499 1 74 LEU HA 1 95 VAL MG2 3.400 . 3.900 3.371 3.371 3.371 . 0 0 "[ ]" 1
500 1 74 LEU HA 1 95 VAL MG1 2.600 . 3.100 1.270 1.270 1.270 . 0 0 "[ ]" 1
501 1 74 LEU HA 1 95 VAL HB 2.400 . 2.900 2.163 2.163 2.163 . 0 0 "[ ]" 1
502 1 75 GLY HA3 1 77 THR HG1 4.000 . 4.500 3.837 3.837 3.837 . 0 0 "[ ]" 1
503 1 73 GLN H 1 76 MET QB 3.200 . 3.700 3.736 3.736 3.736 0.036 1 0 "[ ]" 1
504 1 45 LEU QD 1 76 MET HA 2.900 . 3.400 1.921 1.921 1.921 . 0 0 "[ ]" 1
505 1 45 LEU QD 1 76 MET QB 3.100 . 3.600 2.679 2.679 2.679 . 0 0 "[ ]" 1
506 1 45 LEU QD 1 76 MET HG2 2.300 . 2.800 1.738 1.738 1.738 . 0 0 "[ ]" 1
507 1 45 LEU QD 1 76 MET HG3 2.600 . 3.100 3.122 3.122 3.122 0.022 1 0 "[ ]" 1
508 1 76 MET HG2 1 95 VAL MG2 3.500 . 4.000 4.012 4.012 4.012 0.012 1 0 "[ ]" 1
509 1 77 THR HG1 1 95 VAL H 3.800 . 4.300 4.260 4.260 4.260 . 0 0 "[ ]" 1
510 1 77 THR MG 1 95 VAL H 3.500 . 4.000 2.773 2.773 2.773 . 0 0 "[ ]" 1
511 1 79 GLU HA 1 93 LEU H 3.600 . 4.100 2.654 2.654 2.654 . 0 0 "[ ]" 1
512 1 17 LEU MD2 1 80 VAL MG1 1.900 . 2.400 2.389 2.389 2.389 . 0 0 "[ ]" 1
513 1 44 LYS H 1 80 VAL MG1 3.800 . 4.300 3.763 3.763 3.763 . 0 0 "[ ]" 1
514 1 80 VAL MG2 1 93 LEU H 4.100 . 4.600 4.548 4.548 4.548 . 0 0 "[ ]" 1
515 1 81 SER HA 1 91 ALA H 3.500 . 4.000 3.730 3.730 3.730 . 0 0 "[ ]" 1
516 1 81 SER HA 1 90 ALA MB 3.700 . 4.200 3.145 3.145 3.145 . 0 0 "[ ]" 1
517 1 81 SER HB2 1 90 ALA MB 3.300 . 3.800 3.549 3.549 3.549 . 0 0 "[ ]" 1
518 1 81 SER HB3 1 90 ALA MB 3.300 . 3.800 3.104 3.104 3.104 . 0 0 "[ ]" 1
519 1 44 LYS H 1 82 PHE HA 3.700 . 4.200 3.682 3.682 3.682 . 0 0 "[ ]" 1
520 1 83 GLN HA 1 89 SER H 3.800 . 4.300 4.297 4.297 4.297 . 0 0 "[ ]" 1
521 1 42 GLN H 1 84 ALA HA 4.000 . 4.500 4.311 4.311 4.311 . 0 0 "[ ]" 1
522 1 42 GLN H 1 84 ALA MB 3.600 . 4.100 3.878 3.878 3.878 . 0 0 "[ ]" 1
523 1 85 ALA MB 1 87 ALA H 3.600 . 4.100 2.810 2.810 2.810 . 0 0 "[ ]" 1
524 1 84 ALA H 1 87 ALA MB 3.600 . 4.100 3.530 3.530 3.530 . 0 0 "[ ]" 1
525 1 84 ALA H 1 88 LYS HA 3.900 . 4.400 3.934 3.934 3.934 . 0 0 "[ ]" 1
526 1 83 GLN HA 1 88 LYS HA 2.900 . 3.400 3.039 3.039 3.039 . 0 0 "[ ]" 1
527 1 17 LEU H 1 89 SER HG 3.400 . 3.900 3.902 3.902 3.902 0.002 1 0 "[ ]" 1
528 1 17 LEU H 1 89 SER HB2 3.900 . 4.400 2.420 2.420 2.420 . 0 0 "[ ]" 1
529 1 17 LEU H 1 89 SER HB3 3.500 . 4.000 3.803 3.803 3.803 . 0 0 "[ ]" 1
530 1 17 LEU MD2 1 89 SER HB2 3.100 . 3.600 3.606 3.606 3.606 0.006 1 0 "[ ]" 1
531 1 17 LEU MD1 1 89 SER HB3 2.800 . 3.300 3.289 3.289 3.289 . 0 0 "[ ]" 1
532 1 81 SER HA 1 90 ALA HA 2.600 . 3.100 2.125 2.125 2.125 . 0 0 "[ ]" 1
533 1 81 SER HB3 1 90 ALA HA 3.300 . 3.800 3.423 3.423 3.423 . 0 0 "[ ]" 1
534 1 82 PHE H 1 90 ALA HA 3.400 . 3.900 3.707 3.707 3.707 . 0 0 "[ ]" 1
535 1 80 VAL H 1 91 ALA MB 3.900 . 4.400 3.244 3.244 3.244 . 0 0 "[ ]" 1
536 1 79 GLU HA 1 92 ASN HA 2.600 . 3.100 2.587 2.587 2.587 . 0 0 "[ ]" 1
537 1 80 VAL H 1 92 ASN HA 3.300 . 3.800 3.730 3.730 3.730 . 0 0 "[ ]" 1
538 1 20 VAL H 1 93 LEU HA 3.400 . 3.900 2.708 2.708 2.708 . 0 0 "[ ]" 1
539 1 78 GLY H 1 93 LEU QB 3.300 . 3.800 3.383 3.383 3.383 . 0 0 "[ ]" 1
540 1 77 THR H 1 95 VAL MG2 3.600 . 4.100 3.866 3.866 3.866 . 0 0 "[ ]" 1
541 1 73 GLN H 1 95 VAL MG2 3.700 . 4.200 3.469 3.469 3.469 . 0 0 "[ ]" 1
542 1 24 VAL QG 1 97 GLU HA 2.500 . 3.000 2.210 2.210 2.210 . 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 46
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 0.008
_Distance_constraint_stats_list.Viol_max 0.008
_Distance_constraint_stats_list.Viol_rms 0.0012
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0080
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 16 PRO 0.000 0.000 . 0 "[ ]"
1 17 LEU 0.008 0.008 1 0 "[ ]"
1 18 TYR 0.000 0.000 . 0 "[ ]"
1 20 VAL 0.008 0.008 1 0 "[ ]"
1 23 PHE 0.000 0.000 . 0 "[ ]"
1 30 PHE 0.008 0.008 1 0 "[ ]"
1 32 ILE 0.000 0.000 . 0 "[ ]"
1 33 GLU 0.000 0.000 . 0 "[ ]"
1 34 LEU 0.000 0.000 . 0 "[ ]"
1 41 GLY 0.000 0.000 . 0 "[ ]"
1 43 TRP 0.000 0.000 . 0 "[ ]"
1 45 LEU 0.000 0.000 . 0 "[ ]"
1 58 ILE 0.000 0.000 . 0 "[ ]"
1 59 ILE 0.000 0.000 . 0 "[ ]"
1 65 HIS 0.000 0.000 . 0 "[ ]"
1 67 LEU 0.000 0.000 . 0 "[ ]"
1 69 LEU 0.000 0.000 . 0 "[ ]"
1 74 LEU 0.000 0.000 . 0 "[ ]"
1 80 VAL 0.000 0.000 . 0 "[ ]"
1 82 PHE 0.000 0.000 . 0 "[ ]"
1 84 ALA 0.000 0.000 . 0 "[ ]"
1 89 SER 0.000 0.000 . 0 "[ ]"
1 91 ALA 0.000 0.000 . 0 "[ ]"
1 93 LEU 0.000 0.000 . 0 "[ ]"
1 96 LYS 0.000 0.000 . 0 "[ ]"
1 98 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 16 PRO QB 1 18 TYR QE 3.700 . 4.200 4.162 4.162 4.162 . 0 0 "[ ]" 2
2 1 23 PHE H 1 23 PHE QR 3.200 . 3.700 3.528 3.528 3.528 . 0 0 "[ ]" 2
3 1 23 PHE HA 1 23 PHE QR 2.700 . 3.200 1.678 1.678 1.678 . 0 0 "[ ]" 2
4 1 17 LEU MD1 1 30 PHE QE 3.600 . 4.100 4.076 4.076 4.076 . 0 0 "[ ]" 2
5 1 17 LEU MD1 1 30 PHE QD 3.300 . 3.800 3.808 3.808 3.808 0.008 1 0 "[ ]" 2
6 1 20 VAL H 1 30 PHE QE 4.500 . 5.000 2.950 2.950 2.950 . 0 0 "[ ]" 2
7 1 20 VAL HB 1 30 PHE QE 4.100 . 4.600 3.710 3.710 3.710 . 0 0 "[ ]" 2
8 1 20 VAL MG1 1 30 PHE QE 4.000 . 4.500 2.309 2.309 2.309 . 0 0 "[ ]" 2
9 1 20 VAL MG1 1 30 PHE QD 4.800 . 5.300 2.664 2.664 2.664 . 0 0 "[ ]" 2
10 1 32 ILE MG 1 82 PHE QR 3.600 . 4.100 2.682 2.682 2.682 . 0 0 "[ ]" 2
11 1 34 LEU HG 1 82 PHE QR 3.800 . 4.300 4.221 4.221 4.221 . 0 0 "[ ]" 2
12 1 34 LEU MD1 1 82 PHE QR 3.000 . 3.500 2.697 2.697 2.697 . 0 0 "[ ]" 2
13 1 34 LEU MD2 1 82 PHE QR 2.800 . 3.300 2.780 2.780 2.780 . 0 0 "[ ]" 2
14 1 41 GLY HA3 1 82 PHE QR 4.400 . 4.800 2.290 2.290 2.290 . 0 0 "[ ]" 2
15 1 41 GLY H 1 82 PHE QR 3.800 . 4.300 2.653 2.653 2.653 . 0 0 "[ ]" 2
16 1 65 HIS HB3 1 82 PHE QR 4.800 . 5.300 3.397 3.397 3.397 . 0 0 "[ ]" 2
17 1 30 PHE QE 1 67 LEU QD 5.300 . 5.800 2.831 2.831 2.831 . 0 0 "[ ]" 2
18 1 30 PHE QE 1 80 VAL MG1 4.700 . 5.200 3.571 3.571 3.571 . 0 0 "[ ]" 2
19 1 30 PHE QE 1 80 VAL MG2 4.100 . 4.600 2.451 2.451 2.451 . 0 0 "[ ]" 2
20 1 45 LEU QD 1 80 VAL MG2 2.900 . 3.400 3.125 3.125 3.125 . 0 0 "[ ]" 2
21 1 30 PHE QE 1 91 ALA MB 2.600 . 3.100 2.549 2.549 2.549 . 0 0 "[ ]" 2
22 1 30 PHE QE 1 93 LEU HA 4.300 . 4.800 3.611 3.611 3.611 . 0 0 "[ ]" 2
23 1 30 PHE QE 1 93 LEU QB 4.000 . 4.500 2.132 2.132 2.132 . 0 0 "[ ]" 2
24 1 30 PHE QE 1 93 LEU HG 3.800 . 4.300 3.877 3.877 3.877 . 0 0 "[ ]" 2
25 1 23 PHE QR 1 96 LYS HB2 3.200 . 3.700 2.178 2.178 2.178 . 0 0 "[ ]" 2
26 1 23 PHE QR 1 96 LYS HB3 3.600 . 4.100 2.100 2.100 2.100 . 0 0 "[ ]" 2
27 1 23 PHE QR 1 98 LEU MD1 2.700 . 3.200 2.612 2.612 2.612 . 0 0 "[ ]" 2
28 1 43 TRP HE1 1 82 PHE QR 3.600 . 4.100 2.519 2.519 2.519 . 0 0 "[ ]" 2
29 1 43 TRP HD1 1 82 PHE QR 4.200 . 4.700 2.485 2.485 2.485 . 0 0 "[ ]" 2
30 1 65 HIS HE1 1 82 PHE QR 3.900 . 4.400 3.810 3.810 3.810 . 0 0 "[ ]" 2
31 1 82 PHE QR 1 84 ALA MB 3.000 . 3.200 2.216 2.216 2.216 . 0 0 "[ ]" 2
32 1 30 PHE QE 1 69 LEU MD1 3.500 . 4.000 2.118 2.118 2.118 . 0 0 "[ ]" 2
33 1 30 PHE QD 1 69 LEU MD1 3.500 . 4.000 3.182 3.182 3.182 . 0 0 "[ ]" 2
34 1 32 ILE MD 1 32 ILE MG 2.300 . 2.800 1.993 1.993 1.993 . 0 0 "[ ]" 2
35 1 32 ILE MD 1 33 GLU H 3.200 . 3.700 3.692 3.692 3.692 . 0 0 "[ ]" 2
36 1 32 ILE MD 1 82 PHE QR 3.700 . 4.200 1.900 1.900 1.900 . 0 0 "[ ]" 2
37 1 16 PRO HA 1 32 ILE MD 3.000 . 3.500 2.924 2.924 2.924 . 0 0 "[ ]" 2
38 1 17 LEU MD2 1 32 ILE MD 3.000 . 3.500 2.493 2.493 2.493 . 0 0 "[ ]" 2
39 1 17 LEU H 1 32 ILE MD 3.600 . 4.100 3.563 3.563 3.563 . 0 0 "[ ]" 2
40 1 32 ILE MD 1 89 SER HB2 2.500 . 3.000 2.467 2.467 2.467 . 0 0 "[ ]" 2
41 1 32 ILE MD 1 89 SER HB3 2.600 . 3.100 1.719 1.719 1.719 . 0 0 "[ ]" 2
42 1 45 LEU QD 1 80 VAL MG2 2.800 . 3.300 2.159 2.159 2.159 . 0 0 "[ ]" 2
43 1 58 ILE HG13 1 59 ILE H 3.300 . 3.800 2.909 2.909 2.909 . 0 0 "[ ]" 2
44 1 43 TRP HE1 1 58 ILE HG13 3.200 . 3.700 3.653 3.653 3.653 . 0 0 "[ ]" 2
45 1 43 TRP HD1 1 58 ILE HG13 3.000 . 3.500 3.370 3.370 3.370 . 0 0 "[ ]" 2
46 1 58 ILE HG13 1 67 LEU QD 2.600 . 3.100 2.158 2.158 2.158 . 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 38
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 0.008
_Distance_constraint_stats_list.Viol_max 0.008
_Distance_constraint_stats_list.Viol_rms 0.0014
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0083
_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 20 VAL 0.000 0.000 . 0 "[ ]"
1 28 ALA 0.000 0.000 . 0 "[ ]"
1 30 PHE 0.000 0.000 . 0 "[ ]"
1 32 ILE 0.000 0.000 . 0 "[ ]"
1 44 LYS 0.000 0.000 . 0 "[ ]"
1 45 LEU 0.008 0.008 1 0 "[ ]"
1 48 GLN 0.008 0.008 1 0 "[ ]"
1 57 GLU 0.000 0.000 . 0 "[ ]"
1 59 ILE 0.000 0.000 . 0 "[ ]"
1 65 HIS 0.000 0.000 . 0 "[ ]"
1 66 ILE 0.000 0.000 . 0 "[ ]"
1 67 LEU 0.000 0.000 . 0 "[ ]"
1 68 ILE 0.000 0.000 . 0 "[ ]"
1 69 LEU 0.000 0.000 . 0 "[ ]"
1 78 GLY 0.000 0.000 . 0 "[ ]"
1 80 VAL 0.000 0.000 . 0 "[ ]"
1 81 SER 0.000 0.000 . 0 "[ ]"
1 82 PHE 0.000 0.000 . 0 "[ ]"
1 89 SER 0.000 0.000 . 0 "[ ]"
1 91 ALA 0.000 0.000 . 0 "[ ]"
1 92 ASN 0.000 0.000 . 0 "[ ]"
1 93 LEU 0.000 0.000 . 0 "[ ]"
1 94 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 20 VAL H 1 92 ASN O 2.500 . 3.000 2.168 2.168 2.168 . 0 0 "[ ]" 3
2 1 20 VAL N 1 92 ASN O 3.500 . 4.000 2.765 2.765 2.765 . 0 0 "[ ]" 3
3 1 20 VAL O 1 94 LYS H 2.500 . 3.000 2.749 2.749 2.749 . 0 0 "[ ]" 3
4 1 20 VAL O 1 94 LYS N 3.500 . 4.000 3.662 3.662 3.662 . 0 0 "[ ]" 3
5 1 28 ALA H 1 69 LEU O 2.500 . 3.000 1.882 1.882 1.882 . 0 0 "[ ]" 3
6 1 28 ALA N 1 69 LEU O 3.500 . 4.000 2.689 2.689 2.689 . 0 0 "[ ]" 3
7 1 28 ALA O 1 69 LEU H 2.500 . 3.000 2.753 2.753 2.753 . 0 0 "[ ]" 3
8 1 28 ALA O 1 69 LEU N 3.500 . 4.000 3.442 3.442 3.442 . 0 0 "[ ]" 3
9 1 30 PHE H 1 67 LEU O 2.500 . 3.000 2.565 2.565 2.565 . 0 0 "[ ]" 3
10 1 30 PHE N 1 67 LEU O 3.500 . 4.000 3.524 3.524 3.524 . 0 0 "[ ]" 3
11 1 30 PHE O 1 67 LEU H 2.500 . 3.000 2.059 2.059 2.059 . 0 0 "[ ]" 3
12 1 30 PHE O 1 67 LEU N 3.500 . 4.000 2.988 2.988 2.988 . 0 0 "[ ]" 3
13 1 32 ILE H 1 65 HIS O 2.500 . 3.000 2.654 2.654 2.654 . 0 0 "[ ]" 3
14 1 32 ILE N 1 65 HIS O 3.500 . 4.000 3.402 3.402 3.402 . 0 0 "[ ]" 3
15 1 32 ILE O 1 65 HIS H 2.500 . 3.000 2.881 2.881 2.881 . 0 0 "[ ]" 3
16 1 32 ILE O 1 65 HIS N 3.500 . 4.000 3.615 3.615 3.615 . 0 0 "[ ]" 3
17 1 57 GLU H 1 68 ILE O 2.500 . 3.000 2.679 2.679 2.679 . 0 0 "[ ]" 3
18 1 57 GLU N 1 68 ILE O 3.500 . 4.000 3.390 3.390 3.390 . 0 0 "[ ]" 3
19 1 57 GLU O 1 68 ILE H 2.500 . 3.000 2.364 2.364 2.364 . 0 0 "[ ]" 3
20 1 57 GLU O 1 68 ILE N 3.500 . 4.000 3.009 3.009 3.009 . 0 0 "[ ]" 3
21 1 59 ILE H 1 66 ILE O 2.500 . 3.000 2.345 2.345 2.345 . 0 0 "[ ]" 3
22 1 59 ILE N 1 66 ILE O 3.500 . 4.000 3.202 3.202 3.202 . 0 0 "[ ]" 3
23 1 59 ILE O 1 66 ILE H 2.500 . 3.000 2.633 2.633 2.633 . 0 0 "[ ]" 3
24 1 59 ILE O 1 66 ILE N 3.500 . 4.000 3.439 3.439 3.439 . 0 0 "[ ]" 3
25 1 78 GLY O 1 93 LEU H 2.500 . 3.000 2.083 2.083 2.083 . 0 0 "[ ]" 3
26 1 78 GLY O 1 93 LEU N 3.500 . 4.000 3.020 3.020 3.020 . 0 0 "[ ]" 3
27 1 44 LYS O 1 81 SER H 2.500 . 3.000 2.582 2.582 2.582 . 0 0 "[ ]" 3
28 1 44 LYS O 1 81 SER N 3.500 . 4.000 3.460 3.460 3.460 . 0 0 "[ ]" 3
29 1 44 LYS H 1 81 SER O 2.500 . 3.000 2.984 2.984 2.984 . 0 0 "[ ]" 3
30 1 44 LYS N 1 81 SER O 3.500 . 4.000 3.650 3.650 3.650 . 0 0 "[ ]" 3
31 1 80 VAL O 1 91 ALA H 2.500 . 3.000 2.252 2.252 2.252 . 0 0 "[ ]" 3
32 1 80 VAL O 1 91 ALA N 3.500 . 4.000 3.200 3.200 3.200 . 0 0 "[ ]" 3
33 1 80 VAL H 1 91 ALA O 2.500 . 3.000 2.500 2.500 2.500 . 0 0 "[ ]" 3
34 1 80 VAL N 1 91 ALA O 3.500 . 4.000 3.262 3.262 3.262 . 0 0 "[ ]" 3
35 1 82 PHE H 1 89 SER O 2.500 . 3.000 2.669 2.669 2.669 . 0 0 "[ ]" 3
36 1 82 PHE N 1 89 SER O 3.500 . 4.000 3.333 3.333 3.333 . 0 0 "[ ]" 3
37 1 45 LEU H 1 48 GLN O 2.500 . 3.000 3.008 3.008 3.008 0.008 1 0 "[ ]" 3
38 1 45 LEU N 1 48 GLN O 3.500 . 4.000 3.675 3.675 3.675 . 0 0 "[ ]" 3
stop_
save_
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