NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
483139 |
1vmc   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1vmc
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 463
_Distance_constraint_stats_list.Viol_count 7
_Distance_constraint_stats_list.Viol_total 0.423
_Distance_constraint_stats_list.Viol_max 0.131
_Distance_constraint_stats_list.Viol_rms 0.0087
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0605
_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 11 ARG 0.000 0.000 . 0 "[ ]"
1 12 CYS 0.000 0.000 . 0 "[ ]"
1 13 PRO 0.000 0.000 . 0 "[ ]"
1 14 CYS 0.000 0.000 . 0 "[ ]"
1 15 ARG 0.000 0.000 . 0 "[ ]"
1 16 PHE 0.000 0.000 . 0 "[ ]"
1 17 PHE 0.000 0.000 . 0 "[ ]"
1 18 GLU 0.000 0.000 . 0 "[ ]"
1 19 SER 0.060 0.060 1 0 "[ ]"
1 20 HIS 0.000 0.000 . 0 "[ ]"
1 21 VAL 0.000 0.000 . 0 "[ ]"
1 22 ALA 0.000 0.000 . 0 "[ ]"
1 23 ARG 0.000 0.000 . 0 "[ ]"
1 24 ALA 0.000 0.000 . 0 "[ ]"
1 25 ASN 0.000 0.000 . 0 "[ ]"
1 26 VAL 0.089 0.089 1 0 "[ ]"
1 27 LYS 0.000 0.000 . 0 "[ ]"
1 28 HIS 0.089 0.089 1 0 "[ ]"
1 29 LEU 0.131 0.131 1 0 "[ ]"
1 30 LYS 0.000 0.000 . 0 "[ ]"
1 31 ILE 0.000 0.000 . 0 "[ ]"
1 32 LEU 0.000 0.000 . 0 "[ ]"
1 33 ASN 0.000 0.000 . 0 "[ ]"
1 34 THR 0.000 0.000 . 0 "[ ]"
1 35 PRO 0.000 0.000 . 0 "[ ]"
1 36 ASN 0.000 0.000 . 0 "[ ]"
1 37 CYS 0.057 0.057 1 0 "[ ]"
1 38 ALA 0.057 0.057 1 0 "[ ]"
1 39 LEU 0.000 0.000 . 0 "[ ]"
1 40 GLN 0.000 0.000 . 0 "[ ]"
1 41 ILE 0.010 0.010 1 0 "[ ]"
1 42 VAL 0.000 0.000 . 0 "[ ]"
1 43 ALA 0.131 0.131 1 0 "[ ]"
1 44 ARG 0.000 0.000 . 0 "[ ]"
1 45 LEU 0.000 0.000 . 0 "[ ]"
1 46 LYS 0.000 0.000 . 0 "[ ]"
1 47 ASN 0.000 0.000 . 0 "[ ]"
1 48 ASN 0.000 0.000 . 0 "[ ]"
1 49 ASN 0.000 0.000 . 0 "[ ]"
1 50 ARG 0.000 0.000 . 0 "[ ]"
1 51 GLN 0.000 0.000 . 0 "[ ]"
1 52 VAL 0.026 0.026 1 0 "[ ]"
1 53 CYS 0.026 0.026 1 0 "[ ]"
1 54 ILE 0.070 0.060 1 0 "[ ]"
1 55 ASP 0.000 0.000 . 0 "[ ]"
1 56 PRO 0.000 0.000 . 0 "[ ]"
1 57 LYS 0.000 0.000 . 0 "[ ]"
1 58 LEU 0.049 0.049 1 0 "[ ]"
1 59 LYS 0.000 0.000 . 0 "[ ]"
1 60 TRP 0.049 0.049 1 0 "[ ]"
1 61 ILE 0.000 0.000 . 0 "[ ]"
1 62 GLN 0.000 0.000 . 0 "[ ]"
1 63 GLU 0.000 0.000 . 0 "[ ]"
1 64 TYR 0.000 0.000 . 0 "[ ]"
1 65 LEU 0.000 0.000 . 0 "[ ]"
1 66 GLU 0.000 0.000 . 0 "[ ]"
1 67 LYS 0.000 0.000 . 0 "[ ]"
1 68 ALA 0.000 0.000 . 0 "[ ]"
1 69 LEU 0.000 0.000 . 0 "[ ]"
1 70 ASN 0.000 0.000 . 0 "[ ]"
1 71 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 12 CYS HA 1 13 PRO QG 4.000 . 5.000 4.046 4.046 4.046 . 0 0 "[ ]" 1
2 1 12 CYS HA 1 13 PRO QD 2.500 . 2.700 2.114 2.114 2.114 . 0 0 "[ ]" 1
3 1 12 CYS QB 1 13 PRO QD 3.000 . 3.500 2.295 2.295 2.295 . 0 0 "[ ]" 1
4 1 22 ALA MB 1 23 ARG HA 4.000 . 6.500 4.398 4.398 4.398 . 0 0 "[ ]" 1
5 1 23 ARG HA 1 24 ALA HA 4.000 . 6.000 4.870 4.870 4.870 . 0 0 "[ ]" 1
6 1 29 LEU HA 1 30 LYS QG 4.000 . 6.000 5.783 5.783 5.783 . 0 0 "[ ]" 1
7 1 29 LEU QB 1 30 LYS HA 4.000 . 5.000 4.248 4.248 4.248 . 0 0 "[ ]" 1
8 1 31 ILE HB 1 32 LEU HG 4.000 . 6.000 5.232 5.232 5.232 . 0 0 "[ ]" 1
9 1 34 THR HA 1 35 PRO QD 2.500 . 2.700 2.063 2.063 2.063 . 0 0 "[ ]" 1
10 1 34 THR HB 1 35 PRO QD 4.000 . 5.000 3.519 3.519 3.519 . 0 0 "[ ]" 1
11 1 40 GLN HA 1 41 ILE QG 4.000 . 5.000 3.398 3.398 3.398 . 0 0 "[ ]" 1
12 1 50 ARG HA 1 51 GLN QG 4.000 . 6.000 5.821 5.821 5.821 . 0 0 "[ ]" 1
13 1 55 ASP HA 1 56 PRO QD 2.500 . 2.700 2.086 2.086 2.086 . 0 0 "[ ]" 1
14 1 56 PRO QG 1 57 LYS QG 3.000 . 3.500 3.081 3.081 3.081 . 0 0 "[ ]" 1
15 1 64 TYR QD 1 65 LEU MD2 3.000 . 3.800 2.852 2.852 2.852 . 0 0 "[ ]" 1
16 1 64 TYR QE 1 65 LEU MD2 4.000 . 5.000 3.702 3.702 3.702 . 0 0 "[ ]" 1
17 1 66 GLU QG 1 67 LYS HA 4.000 . 6.000 4.077 4.077 4.077 . 0 0 "[ ]" 1
18 1 67 LYS QB 1 68 ALA HA 4.000 . 6.000 4.046 4.046 4.046 . 0 0 "[ ]" 1
19 1 68 ALA MB 1 69 LEU MD2 4.000 . 6.000 3.936 3.936 3.936 . 0 0 "[ ]" 1
20 1 11 ARG HA 1 12 CYS H 4.000 . 6.000 2.218 2.218 2.218 . 0 0 "[ ]" 1
21 1 12 CYS H 1 13 PRO QD 4.000 . 6.000 4.454 4.454 4.454 . 0 0 "[ ]" 1
22 1 13 PRO QG 1 14 CYS H 4.000 . 6.000 2.999 2.999 2.999 . 0 0 "[ ]" 1
23 1 13 PRO HA 1 14 CYS H 4.000 . 6.000 3.571 3.571 3.571 . 0 0 "[ ]" 1
24 1 13 PRO QB 1 14 CYS H 4.000 . 6.000 3.183 3.183 3.183 . 0 0 "[ ]" 1
25 1 13 PRO QD 1 14 CYS H 4.000 . 6.000 2.911 2.911 2.911 . 0 0 "[ ]" 1
26 1 14 CYS HA 1 15 ARG H 4.000 . 6.000 2.200 2.200 2.200 . 0 0 "[ ]" 1
27 1 15 ARG QG 1 16 PHE H 4.000 . 6.000 3.977 3.977 3.977 . 0 0 "[ ]" 1
28 1 15 ARG HA 1 16 PHE H 4.000 . 6.000 3.641 3.641 3.641 . 0 0 "[ ]" 1
29 1 15 ARG QB 1 16 PHE H 4.000 . 6.000 2.153 2.153 2.153 . 0 0 "[ ]" 1
30 1 16 PHE HA 1 17 PHE H 4.000 . 6.000 2.257 2.257 2.257 . 0 0 "[ ]" 1
31 1 16 PHE QB 1 17 PHE H 4.000 . 6.000 2.963 2.963 2.963 . 0 0 "[ ]" 1
32 1 17 PHE HA 1 18 GLU H 4.000 . 6.000 2.254 2.254 2.254 . 0 0 "[ ]" 1
33 1 17 PHE QB 1 18 GLU H 4.000 . 6.000 2.990 2.990 2.990 . 0 0 "[ ]" 1
34 1 18 GLU HA 1 19 SER H 4.000 . 6.000 2.146 2.146 2.146 . 0 0 "[ ]" 1
35 1 18 GLU QB 1 19 SER H 4.000 . 6.000 3.075 3.075 3.075 . 0 0 "[ ]" 1
36 1 18 GLU QG 1 19 SER H 4.000 . 6.000 4.261 4.261 4.261 . 0 0 "[ ]" 1
37 1 20 HIS QB 1 21 VAL H 4.000 . 6.000 3.812 3.812 3.812 . 0 0 "[ ]" 1
38 1 20 HIS HA 1 21 VAL H 4.000 . 6.000 2.939 2.939 2.939 . 0 0 "[ ]" 1
39 1 21 VAL HA 1 22 ALA H 4.000 . 6.000 2.268 2.268 2.268 . 0 0 "[ ]" 1
40 1 21 VAL QG 1 22 ALA H 4.000 . 6.500 2.121 2.121 2.121 . 0 0 "[ ]" 1
41 1 21 VAL HB 1 22 ALA H 4.000 . 6.000 4.031 4.031 4.031 . 0 0 "[ ]" 1
42 1 22 ALA MB 1 23 ARG H 4.000 . 6.500 2.598 2.598 2.598 . 0 0 "[ ]" 1
43 1 22 ALA HA 1 23 ARG H 4.000 . 6.000 2.409 2.409 2.409 . 0 0 "[ ]" 1
44 1 23 ARG QG 1 24 ALA H 4.000 . 6.000 3.728 3.728 3.728 . 0 0 "[ ]" 1
45 1 23 ARG QB 1 24 ALA H 4.000 . 6.000 2.593 2.593 2.593 . 0 0 "[ ]" 1
46 1 23 ARG HA 1 24 ALA H 4.000 . 6.000 3.566 3.566 3.566 . 0 0 "[ ]" 1
47 1 23 ARG QD 1 24 ALA H 4.000 . 6.000 4.889 4.889 4.889 . 0 0 "[ ]" 1
48 1 24 ALA HA 1 25 ASN H 4.000 . 6.000 3.498 3.498 3.498 . 0 0 "[ ]" 1
49 1 24 ALA MB 1 25 ASN H 4.000 . 6.500 2.954 2.954 2.954 . 0 0 "[ ]" 1
50 1 25 ASN HA 1 26 VAL H 4.000 . 6.000 3.368 3.368 3.368 . 0 0 "[ ]" 1
51 1 25 ASN H 1 26 VAL HB 4.000 . 6.000 4.156 4.156 4.156 . 0 0 "[ ]" 1
52 1 26 VAL HB 1 27 LYS H 4.000 . 6.000 4.152 4.152 4.152 . 0 0 "[ ]" 1
53 1 26 VAL HA 1 27 LYS H 4.000 . 6.000 2.258 2.258 2.258 . 0 0 "[ ]" 1
54 1 26 VAL QG 1 27 LYS H 4.000 . 6.500 2.284 2.284 2.284 . 0 0 "[ ]" 1
55 1 27 LYS HA 1 28 HIS H 4.000 . 6.000 3.562 3.562 3.562 . 0 0 "[ ]" 1
56 1 27 LYS QB 1 28 HIS H 4.000 . 6.000 2.568 2.568 2.568 . 0 0 "[ ]" 1
57 1 29 LEU QB 1 30 LYS H 4.000 . 6.000 3.128 3.128 3.128 . 0 0 "[ ]" 1
58 1 29 LEU HG 1 30 LYS H 4.000 . 6.000 4.766 4.766 4.766 . 0 0 "[ ]" 1
59 1 29 LEU HA 1 30 LYS H 4.000 . 6.000 2.219 2.219 2.219 . 0 0 "[ ]" 1
60 1 30 LYS HA 1 31 ILE H 4.000 . 6.000 2.193 2.193 2.193 . 0 0 "[ ]" 1
61 1 30 LYS QB 1 31 ILE H 4.000 . 6.000 3.809 3.809 3.809 . 0 0 "[ ]" 1
62 1 31 ILE MG 1 32 LEU H 4.000 . 6.500 2.434 2.434 2.434 . 0 0 "[ ]" 1
63 1 32 LEU HG 1 33 ASN H 4.000 . 6.000 5.047 5.047 5.047 . 0 0 "[ ]" 1
64 1 32 LEU HA 1 33 ASN H 4.000 . 6.000 2.209 2.209 2.209 . 0 0 "[ ]" 1
65 1 33 ASN HA 1 34 THR H 4.000 . 6.000 2.385 2.385 2.385 . 0 0 "[ ]" 1
66 1 35 PRO QB 1 36 ASN H 4.000 . 6.000 3.679 3.679 3.679 . 0 0 "[ ]" 1
67 1 35 PRO HA 1 36 ASN H 4.000 . 6.000 3.270 3.270 3.270 . 0 0 "[ ]" 1
68 1 36 ASN HA 1 37 CYS H 4.000 . 6.000 3.438 3.438 3.438 . 0 0 "[ ]" 1
69 1 36 ASN QB 1 37 CYS H 4.000 . 6.000 3.035 3.035 3.035 . 0 0 "[ ]" 1
70 1 37 CYS HA 1 38 ALA H 4.000 . 6.000 3.296 3.296 3.296 . 0 0 "[ ]" 1
71 1 37 CYS QB 1 38 ALA H 4.000 . 6.000 3.354 3.354 3.354 . 0 0 "[ ]" 1
72 1 38 ALA MB 1 39 LEU H 4.000 . 6.500 1.910 1.910 1.910 . 0 0 "[ ]" 1
73 1 38 ALA HA 1 39 LEU H 4.000 . 6.000 2.955 2.955 2.955 . 0 0 "[ ]" 1
74 1 39 LEU HA 1 40 GLN H 4.000 . 6.000 2.198 2.198 2.198 . 0 0 "[ ]" 1
75 1 39 LEU QB 1 40 GLN H 4.000 . 6.000 3.777 3.777 3.777 . 0 0 "[ ]" 1
76 1 40 GLN QB 1 41 ILE H 4.000 . 6.000 2.838 2.838 2.838 . 0 0 "[ ]" 1
77 1 40 GLN HA 1 41 ILE H 4.000 . 6.000 2.256 2.256 2.256 . 0 0 "[ ]" 1
78 1 41 ILE H 1 42 VAL QG 4.000 . 6.500 4.186 4.186 4.186 . 0 0 "[ ]" 1
79 1 41 ILE MG 1 42 VAL H 4.000 . 6.500 2.601 2.601 2.601 . 0 0 "[ ]" 1
80 1 41 ILE HA 1 42 VAL H 4.000 . 6.000 2.208 2.208 2.208 . 0 0 "[ ]" 1
81 1 42 VAL HA 1 43 ALA H 4.000 . 6.000 2.220 2.220 2.220 . 0 0 "[ ]" 1
82 1 42 VAL HB 1 43 ALA H 4.000 . 6.000 4.132 4.132 4.132 . 0 0 "[ ]" 1
83 1 43 ALA MB 1 44 ARG H 4.000 . 6.500 2.735 2.735 2.735 . 0 0 "[ ]" 1
84 1 43 ALA HA 1 44 ARG H 4.000 . 6.000 2.349 2.349 2.349 . 0 0 "[ ]" 1
85 1 44 ARG HA 1 45 LEU H 4.000 . 6.000 2.212 2.212 2.212 . 0 0 "[ ]" 1
86 1 44 ARG QB 1 45 LEU H 4.000 . 6.000 3.012 3.012 3.012 . 0 0 "[ ]" 1
87 1 45 LEU QD 1 46 LYS H 4.000 . 6.500 3.584 3.584 3.584 . 0 0 "[ ]" 1
88 1 45 LEU HA 1 46 LYS H 4.000 . 6.000 2.125 2.125 2.125 . 0 0 "[ ]" 1
89 1 45 LEU QB 1 46 LYS H 4.000 . 6.000 3.198 3.198 3.198 . 0 0 "[ ]" 1
90 1 46 LYS HA 1 47 ASN H 4.000 . 6.000 3.542 3.542 3.542 . 0 0 "[ ]" 1
91 1 47 ASN QB 1 48 ASN H 4.000 . 6.000 2.012 2.012 2.012 . 0 0 "[ ]" 1
92 1 48 ASN HA 1 49 ASN H 4.000 . 6.000 3.282 3.282 3.282 . 0 0 "[ ]" 1
93 1 49 ASN HA 1 50 ARG H 4.000 . 6.000 2.955 2.955 2.955 . 0 0 "[ ]" 1
94 1 49 ASN QB 1 50 ARG H 4.000 . 6.000 3.790 3.790 3.790 . 0 0 "[ ]" 1
95 1 50 ARG QG 1 51 GLN H 4.000 . 6.000 3.723 3.723 3.723 . 0 0 "[ ]" 1
96 1 50 ARG QB 1 51 GLN H 4.000 . 6.000 2.080 2.080 2.080 . 0 0 "[ ]" 1
97 1 50 ARG HA 1 51 GLN H 4.000 . 6.000 2.495 2.495 2.495 . 0 0 "[ ]" 1
98 1 50 ARG QD 1 51 GLN H 4.000 . 6.000 4.023 4.023 4.023 . 0 0 "[ ]" 1
99 1 51 GLN HA 1 52 VAL H 4.000 . 6.000 2.176 2.176 2.176 . 0 0 "[ ]" 1
100 1 51 GLN QB 1 52 VAL H 4.000 . 6.000 3.921 3.921 3.921 . 0 0 "[ ]" 1
101 1 52 VAL HA 1 53 CYS H 4.000 . 6.000 2.363 2.363 2.363 . 0 0 "[ ]" 1
102 1 52 VAL HB 1 53 CYS H 4.000 . 6.000 3.910 3.910 3.910 . 0 0 "[ ]" 1
103 1 52 VAL QG 1 53 CYS H 4.000 . 6.500 1.774 1.774 1.774 0.026 1 0 "[ ]" 1
104 1 53 CYS QB 1 54 ILE H 4.000 . 6.000 3.135 3.135 3.135 . 0 0 "[ ]" 1
105 1 53 CYS HA 1 54 ILE H 4.000 . 6.000 2.194 2.194 2.194 . 0 0 "[ ]" 1
106 1 54 ILE QG 1 55 ASP H 4.000 . 6.000 4.707 4.707 4.707 . 0 0 "[ ]" 1
107 1 54 ILE HA 1 55 ASP H 4.000 . 6.000 2.193 2.193 2.193 . 0 0 "[ ]" 1
108 1 54 ILE MG 1 55 ASP H 4.000 . 6.500 2.285 2.285 2.285 . 0 0 "[ ]" 1
109 1 54 ILE HB 1 55 ASP H 4.000 . 6.000 3.915 3.915 3.915 . 0 0 "[ ]" 1
110 1 56 PRO QD 1 57 LYS H 4.000 . 6.000 3.304 3.304 3.304 . 0 0 "[ ]" 1
111 1 56 PRO HA 1 57 LYS H 4.000 . 6.000 3.234 3.234 3.234 . 0 0 "[ ]" 1
112 1 57 LYS QB 1 58 LEU H 4.000 . 6.000 3.390 3.390 3.390 . 0 0 "[ ]" 1
113 1 57 LYS H 1 58 LEU HG 4.000 . 6.000 3.545 3.545 3.545 . 0 0 "[ ]" 1
114 1 58 LEU QD 1 59 LYS H 4.000 . 6.500 3.378 3.378 3.378 . 0 0 "[ ]" 1
115 1 58 LEU QB 1 59 LYS H 4.000 . 6.000 2.949 2.949 2.949 . 0 0 "[ ]" 1
116 1 58 LEU HA 1 59 LYS H 4.000 . 6.000 2.227 2.227 2.227 . 0 0 "[ ]" 1
117 1 59 LYS QB 1 60 TRP H 4.000 . 6.000 2.627 2.627 2.627 . 0 0 "[ ]" 1
118 1 59 LYS HA 1 60 TRP H 4.000 . 6.000 3.591 3.591 3.591 . 0 0 "[ ]" 1
119 1 60 TRP HA 1 61 ILE H 4.000 . 6.000 3.456 3.456 3.456 . 0 0 "[ ]" 1
120 1 61 ILE H 1 62 GLN QB 4.000 . 6.000 4.325 4.325 4.325 . 0 0 "[ ]" 1
121 1 61 ILE MG 1 62 GLN H 4.000 . 6.500 3.171 3.171 3.171 . 0 0 "[ ]" 1
122 1 61 ILE HB 1 62 GLN H 4.000 . 6.000 2.482 2.482 2.482 . 0 0 "[ ]" 1
123 1 62 GLN QB 1 63 GLU H 4.000 . 6.000 2.573 2.573 2.573 . 0 0 "[ ]" 1
124 1 62 GLN QG 1 63 GLU H 4.000 . 6.000 3.851 3.851 3.851 . 0 0 "[ ]" 1
125 1 64 TYR HA 1 65 LEU H 4.000 . 6.000 3.542 3.542 3.542 . 0 0 "[ ]" 1
126 1 64 TYR QB 1 65 LEU H 4.000 . 6.000 2.513 2.513 2.513 . 0 0 "[ ]" 1
127 1 65 LEU HA 1 66 GLU H 4.000 . 6.000 3.492 3.492 3.492 . 0 0 "[ ]" 1
128 1 65 LEU QB 1 66 GLU H 4.000 . 6.000 2.725 2.725 2.725 . 0 0 "[ ]" 1
129 1 66 GLU HA 1 67 LYS H 4.000 . 6.000 3.542 3.542 3.542 . 0 0 "[ ]" 1
130 1 66 GLU QB 1 67 LYS H 4.000 . 6.000 2.639 2.639 2.639 . 0 0 "[ ]" 1
131 1 67 LYS HA 1 68 ALA H 4.000 . 6.000 3.467 3.467 3.467 . 0 0 "[ ]" 1
132 1 67 LYS QB 1 68 ALA H 4.000 . 6.000 3.003 3.003 3.003 . 0 0 "[ ]" 1
133 1 68 ALA HA 1 69 LEU H 4.000 . 6.000 3.481 3.481 3.481 . 0 0 "[ ]" 1
134 1 68 ALA MB 1 69 LEU H 4.000 . 6.500 2.918 2.918 2.918 . 0 0 "[ ]" 1
135 1 69 LEU HA 1 70 ASN H 4.000 . 6.000 3.596 3.596 3.596 . 0 0 "[ ]" 1
136 1 70 ASN HA 1 71 LYS H 4.000 . 6.000 3.542 3.542 3.542 . 0 0 "[ ]" 1
137 1 70 ASN QB 1 71 LYS H 4.000 . 6.000 2.841 2.841 2.841 . 0 0 "[ ]" 1
138 1 18 GLU H 1 19 SER H 3.000 . 6.000 4.475 4.475 4.475 . 0 0 "[ ]" 1
139 1 23 ARG H 1 24 ALA H 3.000 . 3.500 2.774 2.774 2.774 . 0 0 "[ ]" 1
140 1 24 ALA H 1 25 ASN H 2.500 . 2.900 2.832 2.832 2.832 . 0 0 "[ ]" 1
141 1 25 ASN H 1 26 VAL H 2.500 . 2.900 2.259 2.259 2.259 . 0 0 "[ ]" 1
142 1 27 LYS H 1 28 HIS H 3.000 . 3.500 2.229 2.229 2.229 . 0 0 "[ ]" 1
143 1 30 LYS H 1 31 ILE H 4.000 . 5.000 4.397 4.397 4.397 . 0 0 "[ ]" 1
144 1 36 ASN H 1 37 CYS H 2.500 . 2.900 2.094 2.094 2.094 . 0 0 "[ ]" 1
145 1 37 CYS H 1 38 ALA H 3.000 . 3.500 1.743 1.743 1.743 0.057 1 0 "[ ]" 1
146 1 47 ASN QD 1 48 ASN H 4.000 . 5.000 4.127 4.127 4.127 . 0 0 "[ ]" 1
147 1 48 ASN H 1 49 ASN H 3.000 . 3.500 2.544 2.544 2.544 . 0 0 "[ ]" 1
148 1 49 ASN H 1 50 ARG H 2.500 . 2.900 2.676 2.676 2.676 . 0 0 "[ ]" 1
149 1 52 VAL H 1 53 CYS H 3.000 . 6.000 4.489 4.489 4.489 . 0 0 "[ ]" 1
150 1 53 CYS H 1 54 ILE H 3.000 . 6.000 4.487 4.487 4.487 . 0 0 "[ ]" 1
151 1 57 LYS H 1 58 LEU H 2.500 . 2.900 2.349 2.349 2.349 . 0 0 "[ ]" 1
152 1 60 TRP HZ2 1 61 ILE H 4.000 . 6.000 5.609 5.609 5.609 . 0 0 "[ ]" 1
153 1 61 ILE H 1 62 GLN H 2.500 . 2.900 2.547 2.547 2.547 . 0 0 "[ ]" 1
154 1 62 GLN H 1 63 GLU H 2.500 . 2.900 2.697 2.697 2.697 . 0 0 "[ ]" 1
155 1 64 TYR H 1 65 LEU H 4.000 . 5.000 2.696 2.696 2.696 . 0 0 "[ ]" 1
156 1 65 LEU H 1 66 GLU H 2.500 . 2.900 2.482 2.482 2.482 . 0 0 "[ ]" 1
157 1 66 GLU H 1 67 LYS H 2.500 . 2.900 2.510 2.510 2.510 . 0 0 "[ ]" 1
158 1 24 ALA MB 1 25 ASN QB 4.000 . 5.000 3.690 3.690 3.690 . 0 0 "[ ]" 1
159 1 14 CYS QB 1 17 PHE HZ 3.000 . 3.500 2.872 2.872 2.872 . 0 0 "[ ]" 1
160 1 14 CYS QB 1 17 PHE QE 3.000 . 3.500 2.261 2.261 2.261 . 0 0 "[ ]" 1
161 1 14 CYS HA 1 17 PHE QE 4.000 . 5.500 4.980 4.980 4.980 . 0 0 "[ ]" 1
162 1 14 CYS HA 1 17 PHE HZ 4.000 . 5.500 5.401 5.401 5.401 . 0 0 "[ ]" 1
163 1 15 ARG HA 1 17 PHE HZ 4.000 . 5.000 4.925 4.925 4.925 . 0 0 "[ ]" 1
164 1 15 ARG HA 1 17 PHE QE 4.000 . 5.000 4.553 4.553 4.553 . 0 0 "[ ]" 1
165 1 18 GLU QB 1 21 VAL MG2 3.000 . 3.800 2.055 2.055 2.055 . 0 0 "[ ]" 1
166 1 18 GLU QG 1 21 VAL MG2 3.000 . 3.800 3.441 3.441 3.441 . 0 0 "[ ]" 1
167 1 22 ALA MB 1 25 ASN QB 3.000 . 3.800 3.393 3.393 3.393 . 0 0 "[ ]" 1
168 1 30 LYS QG 1 32 LEU HG 2.500 . 2.900 2.751 2.751 2.751 . 0 0 "[ ]" 1
169 1 30 LYS QE 1 32 LEU HG 4.000 . 6.000 3.582 3.582 3.582 . 0 0 "[ ]" 1
170 1 30 LYS QE 1 32 LEU QD 4.000 . 5.500 2.158 2.158 2.158 . 0 0 "[ ]" 1
171 1 32 LEU QD 1 34 THR MG 4.000 . 7.000 3.014 3.014 3.014 . 0 0 "[ ]" 1
172 1 32 LEU HG 1 34 THR MG 4.000 . 6.500 4.812 4.812 4.812 . 0 0 "[ ]" 1
173 1 33 ASN HA 1 38 ALA MB 4.000 . 6.500 5.939 5.939 5.939 . 0 0 "[ ]" 1
174 1 34 THR HB 1 37 CYS QB 4.000 . 5.000 3.696 3.696 3.696 . 0 0 "[ ]" 1
175 1 34 THR MG 1 37 CYS QB 4.000 . 6.500 3.827 3.827 3.827 . 0 0 "[ ]" 1
176 1 35 PRO HA 1 38 ALA HA 3.000 . 3.500 3.367 3.367 3.367 . 0 0 "[ ]" 1
177 1 45 LEU MD1 1 50 ARG QB 3.000 . 3.800 2.319 2.319 2.319 . 0 0 "[ ]" 1
178 1 45 LEU MD1 1 50 ARG QD 3.000 . 3.800 2.663 2.663 2.663 . 0 0 "[ ]" 1
179 1 45 LEU QB 1 50 ARG QB 4.000 . 5.000 2.767 2.767 2.767 . 0 0 "[ ]" 1
180 1 46 LYS QB 1 49 ASN HA 4.000 . 6.000 5.341 5.341 5.341 . 0 0 "[ ]" 1
181 1 50 ARG QB 1 52 VAL QG 3.000 . 3.800 2.648 2.648 2.648 . 0 0 "[ ]" 1
182 1 54 ILE QG 1 58 LEU MD1 4.000 . 6.500 4.483 4.483 4.483 . 0 0 "[ ]" 1
183 1 54 ILE MG 1 58 LEU MD1 3.000 . 3.800 2.107 2.107 2.107 . 0 0 "[ ]" 1
184 1 55 ASP QB 1 58 LEU HG 4.000 . 6.000 2.659 2.659 2.659 . 0 0 "[ ]" 1
185 1 56 PRO HA 1 58 LEU HG 4.000 . 5.500 5.046 5.046 5.046 . 0 0 "[ ]" 1
186 1 58 LEU MD1 1 60 TRP HD1 4.000 . 5.500 3.447 3.447 3.447 . 0 0 "[ ]" 1
187 1 58 LEU MD1 1 61 ILE MD 4.000 . 6.000 2.227 2.227 2.227 . 0 0 "[ ]" 1
188 1 59 LYS HA 1 62 GLN QB 3.000 . 3.500 2.972 2.972 2.972 . 0 0 "[ ]" 1
189 1 59 LYS QB 1 63 GLU QG 4.000 . 5.000 3.628 3.628 3.628 . 0 0 "[ ]" 1
190 1 60 TRP HA 1 63 GLU QB 4.000 . 5.000 2.570 2.570 2.570 . 0 0 "[ ]" 1
191 1 61 ILE HA 1 64 TYR QB 3.000 . 3.500 2.753 2.753 2.753 . 0 0 "[ ]" 1
192 1 61 ILE MG 1 65 LEU MD1 2.500 . 3.700 2.299 2.299 2.299 . 0 0 "[ ]" 1
193 1 62 GLN HA 1 65 LEU MD1 3.000 . 3.800 2.843 2.843 2.843 . 0 0 "[ ]" 1
194 1 62 GLN HA 1 65 LEU QB 4.000 . 5.000 2.730 2.730 2.730 . 0 0 "[ ]" 1
195 1 62 GLN QG 1 66 GLU QB 4.000 . 5.000 3.433 3.433 3.433 . 0 0 "[ ]" 1
196 1 64 TYR HA 1 67 LYS QB 4.000 . 6.000 2.971 2.971 2.971 . 0 0 "[ ]" 1
197 1 64 TYR QD 1 68 ALA MB 4.000 . 6.500 3.977 3.977 3.977 . 0 0 "[ ]" 1
198 1 65 LEU HA 1 68 ALA MB 3.000 . 3.500 2.514 2.514 2.514 . 0 0 "[ ]" 1
199 1 65 LEU HA 1 69 LEU QD 4.000 . 5.500 3.865 3.865 3.865 . 0 0 "[ ]" 1
200 1 66 GLU HA 1 69 LEU MD1 4.000 . 5.500 3.069 3.069 3.069 . 0 0 "[ ]" 1
201 1 66 GLU HA 1 69 LEU QB 4.000 . 6.000 2.819 2.819 2.819 . 0 0 "[ ]" 1
202 1 67 LYS QB 1 71 LYS QD 4.000 . 5.000 3.124 3.124 3.124 . 0 0 "[ ]" 1
203 1 68 ALA MB 1 70 ASN QB 4.000 . 6.500 6.112 6.112 6.112 . 0 0 "[ ]" 1
204 1 12 CYS QB 1 14 CYS H 4.000 . 6.000 2.629 2.629 2.629 . 0 0 "[ ]" 1
205 1 14 CYS HA 1 16 PHE H 4.000 . 6.000 4.618 4.618 4.618 . 0 0 "[ ]" 1
206 1 21 VAL QG 1 25 ASN H 4.000 . 6.500 4.075 4.075 4.075 . 0 0 "[ ]" 1
207 1 22 ALA MB 1 24 ALA H 4.000 . 6.500 2.852 2.852 2.852 . 0 0 "[ ]" 1
208 1 22 ALA HA 1 24 ALA H 4.000 . 6.000 4.495 4.495 4.495 . 0 0 "[ ]" 1
209 1 22 ALA H 1 25 ASN QB 4.000 . 6.000 2.729 2.729 2.729 . 0 0 "[ ]" 1
210 1 22 ALA MB 1 25 ASN H 4.000 . 6.500 3.018 3.018 3.018 . 0 0 "[ ]" 1
211 1 23 ARG HA 1 25 ASN H 4.000 . 6.000 3.768 3.768 3.768 . 0 0 "[ ]" 1
212 1 24 ALA HA 1 26 VAL H 4.000 . 6.000 4.014 4.014 4.014 . 0 0 "[ ]" 1
213 1 26 VAL QG 1 28 HIS H 4.000 . 6.500 2.279 2.279 2.279 . 0 0 "[ ]" 1
214 1 34 THR HB 1 36 ASN H 4.000 . 6.000 2.771 2.771 2.771 . 0 0 "[ ]" 1
215 1 34 THR HB 1 37 CYS H 4.000 . 6.000 3.218 3.218 3.218 . 0 0 "[ ]" 1
216 1 34 THR H 1 39 LEU QD 4.000 . 6.500 3.995 3.995 3.995 . 0 0 "[ ]" 1
217 1 34 THR H 1 39 LEU HA 4.000 . 6.000 3.186 3.186 3.186 . 0 0 "[ ]" 1
218 1 35 PRO HA 1 37 CYS H 4.000 . 6.000 3.825 3.825 3.825 . 0 0 "[ ]" 1
219 1 41 ILE MG 1 43 ALA H 4.000 . 6.500 4.369 4.369 4.369 . 0 0 "[ ]" 1
220 1 45 LEU QB 1 50 ARG H 4.000 . 6.000 2.495 2.495 2.495 . 0 0 "[ ]" 1
221 1 54 ILE MG 1 58 LEU H 4.000 . 6.500 4.344 4.344 4.344 . 0 0 "[ ]" 1
222 1 55 ASP QB 1 58 LEU H 4.000 . 6.000 3.660 3.660 3.660 . 0 0 "[ ]" 1
223 1 56 PRO HA 1 58 LEU H 4.000 . 6.000 3.621 3.621 3.621 . 0 0 "[ ]" 1
224 1 57 LYS H 1 61 ILE MG 4.000 . 6.500 5.038 5.038 5.038 . 0 0 "[ ]" 1
225 1 58 LEU QB 1 60 TRP H 4.000 . 6.000 3.113 3.113 3.113 . 0 0 "[ ]" 1
226 1 58 LEU QB 1 61 ILE H 4.000 . 6.000 2.846 2.846 2.846 . 0 0 "[ ]" 1
227 1 58 LEU H 1 61 ILE MG 4.000 . 6.500 4.315 4.315 4.315 . 0 0 "[ ]" 1
228 1 60 TRP HA 1 63 GLU H 4.000 . 6.000 3.229 3.229 3.229 . 0 0 "[ ]" 1
229 1 12 CYS H 1 14 CYS H 4.000 . 6.000 5.110 5.110 5.110 . 0 0 "[ ]" 1
230 1 18 GLU H 1 20 HIS H 4.000 . 6.000 5.437 5.437 5.437 . 0 0 "[ ]" 1
231 1 26 VAL H 1 28 HIS H 4.000 . 6.000 6.089 6.089 6.089 0.089 1 0 "[ ]" 1
232 1 36 ASN H 1 38 ALA H 4.000 . 5.000 3.215 3.215 3.215 . 0 0 "[ ]" 1
233 1 45 LEU H 1 50 ARG H 4.000 . 5.000 3.243 3.243 3.243 . 0 0 "[ ]" 1
234 1 60 TRP HA 1 64 TYR H 4.000 . 5.000 4.070 4.070 4.070 . 0 0 "[ ]" 1
235 1 62 GLN HA 1 65 LEU H 4.000 . 5.000 3.388 3.388 3.388 . 0 0 "[ ]" 1
236 1 62 GLN HA 1 66 GLU H 4.000 . 6.000 4.213 4.213 4.213 . 0 0 "[ ]" 1
237 1 63 GLU HA 1 67 LYS H 4.000 . 6.000 4.049 4.049 4.049 . 0 0 "[ ]" 1
238 1 63 GLU HA 1 66 GLU H 3.000 . 3.500 3.263 3.263 3.263 . 0 0 "[ ]" 1
239 1 65 LEU HA 1 68 ALA H 4.000 . 5.000 3.334 3.334 3.334 . 0 0 "[ ]" 1
240 1 22 ALA MB 1 25 ASN QD 4.000 . 5.500 4.902 4.902 4.902 . 0 0 "[ ]" 1
241 1 21 VAL MG1 1 25 ASN QD 4.000 . 5.000 3.340 3.340 3.340 . 0 0 "[ ]" 1
242 1 61 ILE MD 1 64 TYR QB 4.000 . 6.000 5.486 5.486 5.486 . 0 0 "[ ]" 1
243 1 58 LEU QB 1 60 TRP HD1 4.000 . 6.000 2.347 2.347 2.347 . 0 0 "[ ]" 1
244 1 58 LEU QB 1 60 TRP HE1 4.000 . 6.000 2.425 2.425 2.425 . 0 0 "[ ]" 1
245 1 58 LEU MD1 1 60 TRP HE1 2.500 . 3.200 1.751 1.751 1.751 0.049 1 0 "[ ]" 1
246 1 58 LEU MD2 1 60 TRP HE1 3.000 . 3.800 3.505 3.505 3.505 . 0 0 "[ ]" 1
247 1 12 CYS HA 1 34 THR MG 4.000 . 5.000 4.654 4.654 4.654 . 0 0 "[ ]" 1
248 1 12 CYS QB 1 37 CYS QB 4.000 . 5.000 2.635 2.635 2.635 . 0 0 "[ ]" 1
249 1 13 PRO QG 1 32 LEU MD1 4.000 . 5.500 2.339 2.339 2.339 . 0 0 "[ ]" 1
250 1 13 PRO QG 1 32 LEU HG 4.000 . 5.000 4.725 4.725 4.725 . 0 0 "[ ]" 1
251 1 13 PRO HA 1 32 LEU MD1 3.000 . 6.000 4.278 4.278 4.278 . 0 0 "[ ]" 1
252 1 13 PRO QG 1 40 GLN QB 2.500 . 2.900 2.435 2.435 2.435 . 0 0 "[ ]" 1
253 1 14 CYS QB 1 40 GLN QG 4.000 . 5.000 3.463 3.463 3.463 . 0 0 "[ ]" 1
254 1 14 CYS QB 1 53 CYS QB 4.000 . 6.000 2.424 2.424 2.424 . 0 0 "[ ]" 1
255 1 17 PHE HA 1 53 CYS QB 3.000 . 3.500 2.691 2.691 2.691 . 0 0 "[ ]" 1
256 1 17 PHE QB 1 54 ILE HA 4.000 . 6.000 3.944 3.944 3.944 . 0 0 "[ ]" 1
257 1 17 PHE QB 1 55 ASP HA 3.000 . 3.500 2.259 2.259 2.259 . 0 0 "[ ]" 1
258 1 17 PHE QB 1 55 ASP QB 4.000 . 6.000 2.340 2.340 2.340 . 0 0 "[ ]" 1
259 1 18 GLU QB 1 52 VAL MG1 3.000 . 3.800 2.920 2.920 2.920 . 0 0 "[ ]" 1
260 1 18 GLU HA 1 55 ASP QB 4.000 . 6.000 4.481 4.481 4.481 . 0 0 "[ ]" 1
261 1 19 SER HA 1 54 ILE HA 4.000 . 5.000 5.060 5.060 5.060 0.060 1 0 "[ ]" 1
262 1 19 SER HA 1 55 ASP QB 3.000 . 3.500 2.904 2.904 2.904 . 0 0 "[ ]" 1
263 1 19 SER HA 1 58 LEU MD1 3.000 . 3.800 2.295 2.295 2.295 . 0 0 "[ ]" 1
264 1 21 VAL QG 1 54 ILE HB 4.000 . 5.500 4.610 4.610 4.610 . 0 0 "[ ]" 1
265 1 21 VAL MG1 1 60 TRP HZ2 3.000 . 3.800 2.526 2.526 2.526 . 0 0 "[ ]" 1
266 1 23 ARG QD 1 64 TYR QE 4.000 . 5.000 4.655 4.655 4.655 . 0 0 "[ ]" 1
267 1 25 ASN HA 1 45 LEU HA 4.000 . 5.000 4.755 4.755 4.755 . 0 0 "[ ]" 1
268 1 25 ASN HA 1 46 LYS QB 4.000 . 5.000 3.104 3.104 3.104 . 0 0 "[ ]" 1
269 1 25 ASN HA 1 46 LYS QD 4.000 . 5.000 4.321 4.321 4.321 . 0 0 "[ ]" 1
270 1 26 VAL MG1 1 43 ALA HA 4.000 . 6.500 3.488 3.488 3.488 . 0 0 "[ ]" 1
271 1 26 VAL MG1 1 43 ALA MB 2.500 . 3.700 1.996 1.996 1.996 . 0 0 "[ ]" 1
272 1 26 VAL MG2 1 43 ALA MB 3.000 . 4.300 2.236 2.236 2.236 . 0 0 "[ ]" 1
273 1 26 VAL HB 1 43 ALA MB 4.000 . 5.500 4.028 4.028 4.028 . 0 0 "[ ]" 1
274 1 26 VAL HA 1 45 LEU HA 3.000 . 3.500 2.867 2.867 2.867 . 0 0 "[ ]" 1
275 1 27 LYS QB 1 46 LYS HA 4.000 . 5.000 2.943 2.943 2.943 . 0 0 "[ ]" 1
276 1 29 LEU HG 1 41 ILE MG 4.000 . 5.500 4.296 4.296 4.296 . 0 0 "[ ]" 1
277 1 29 LEU HA 1 43 ALA HA 3.000 . 3.500 2.922 2.922 2.922 . 0 0 "[ ]" 1
278 1 29 LEU HG 1 43 ALA HA 4.000 . 5.500 4.717 4.717 4.717 . 0 0 "[ ]" 1
279 1 29 LEU HG 1 43 ALA MB 2.500 . 3.200 3.331 3.331 3.331 0.131 1 0 "[ ]" 1
280 1 29 LEU HA 1 43 ALA MB 4.000 . 5.500 2.928 2.928 2.928 . 0 0 "[ ]" 1
281 1 29 LEU HG 1 54 ILE QG 4.000 . 5.000 4.935 4.935 4.935 . 0 0 "[ ]" 1
282 1 29 LEU HG 1 60 TRP HH2 4.000 . 6.000 3.537 3.537 3.537 . 0 0 "[ ]" 1
283 1 29 LEU HG 1 64 TYR QE 4.000 . 5.000 4.607 4.607 4.607 . 0 0 "[ ]" 1
284 1 29 LEU MD1 1 64 TYR QD 4.000 . 5.500 2.309 2.309 2.309 . 0 0 "[ ]" 1
285 1 29 LEU MD1 1 64 TYR QE 3.000 . 3.800 3.329 3.329 3.329 . 0 0 "[ ]" 1
286 1 29 LEU MD1 1 64 TYR QB 3.000 . 3.500 2.490 2.490 2.490 . 0 0 "[ ]" 1
287 1 29 LEU MD1 1 60 TRP HZ3 3.000 . 4.500 2.200 2.200 2.200 . 0 0 "[ ]" 1
288 1 29 LEU MD1 1 60 TRP HE3 4.000 . 5.500 3.509 3.509 3.509 . 0 0 "[ ]" 1
289 1 31 ILE MD 1 65 LEU MD1 3.000 . 3.800 2.921 2.921 2.921 . 0 0 "[ ]" 1
290 1 31 ILE MD 1 65 LEU MD2 2.500 . 3.200 2.101 2.101 2.101 . 0 0 "[ ]" 1
291 1 33 ASN HA 1 39 LEU MD1 3.000 . 3.800 2.788 2.788 2.788 . 0 0 "[ ]" 1
292 1 33 ASN HA 1 39 LEU HA 4.000 . 5.000 2.829 2.829 2.829 . 0 0 "[ ]" 1
293 1 33 ASN QB 1 39 LEU MD1 4.000 . 5.500 4.025 4.025 4.025 . 0 0 "[ ]" 1
294 1 40 GLN HA 1 56 PRO QD 3.000 . 3.500 3.308 3.308 3.308 . 0 0 "[ ]" 1
295 1 41 ILE HB 1 54 ILE QG 4.000 . 5.000 4.708 4.708 4.708 . 0 0 "[ ]" 1
296 1 41 ILE HB 1 54 ILE HB 4.000 . 5.000 3.457 3.457 3.457 . 0 0 "[ ]" 1
297 1 41 ILE HB 1 56 PRO QB 4.000 . 5.000 3.559 3.559 3.559 . 0 0 "[ ]" 1
298 1 41 ILE MG 1 61 ILE QG 4.000 . 5.500 3.924 3.924 3.924 . 0 0 "[ ]" 1
299 1 41 ILE MD 1 61 ILE MD 3.000 . 4.300 2.820 2.820 2.820 . 0 0 "[ ]" 1
300 1 41 ILE MD 1 61 ILE MG 3.000 . 4.300 2.005 2.005 2.005 . 0 0 "[ ]" 1
301 1 42 VAL MG1 1 53 CYS HA 4.000 . 5.500 3.274 3.274 3.274 . 0 0 "[ ]" 1
302 1 42 VAL MG2 1 53 CYS HA 4.000 . 5.500 3.360 3.360 3.360 . 0 0 "[ ]" 1
303 1 42 VAL HA 1 53 CYS HA 2.500 . 2.700 2.296 2.296 2.296 . 0 0 "[ ]" 1
304 1 43 ALA MB 1 52 VAL QG 3.000 . 4.300 4.032 4.032 4.032 . 0 0 "[ ]" 1
305 1 43 ALA MB 1 54 ILE QG 3.000 . 3.800 1.842 1.842 1.842 . 0 0 "[ ]" 1
306 1 43 ALA MB 1 54 ILE HB 4.000 . 6.500 3.357 3.357 3.357 . 0 0 "[ ]" 1
307 1 44 ARG HA 1 51 GLN HA 3.000 . 3.500 2.420 2.420 2.420 . 0 0 "[ ]" 1
308 1 44 ARG QD 1 51 GLN HA 4.000 . 5.000 3.695 3.695 3.695 . 0 0 "[ ]" 1
309 1 45 LEU MD1 1 52 VAL MG2 3.000 . 4.300 2.053 2.053 2.053 . 0 0 "[ ]" 1
310 1 45 LEU MD2 1 52 VAL MG2 3.000 . 4.300 2.828 2.828 2.828 . 0 0 "[ ]" 1
311 1 45 LEU QD 1 52 VAL HA 4.000 . 6.000 4.666 4.666 4.666 . 0 0 "[ ]" 1
312 1 54 ILE MG 1 60 TRP HZ2 4.000 . 6.500 2.215 2.215 2.215 . 0 0 "[ ]" 1
313 1 54 ILE MG 1 61 ILE QG 4.000 . 5.000 2.904 2.904 2.904 . 0 0 "[ ]" 1
314 1 13 PRO QD 1 34 THR H 4.000 . 6.000 5.356 5.356 5.356 . 0 0 "[ ]" 1
315 1 17 PHE QB 1 55 ASP H 4.000 . 6.000 3.001 3.001 3.001 . 0 0 "[ ]" 1
316 1 18 GLU QB 1 53 CYS H 4.000 . 6.000 4.843 4.843 4.843 . 0 0 "[ ]" 1
317 1 18 GLU H 1 54 ILE HA 4.000 . 6.000 2.545 2.545 2.545 . 0 0 "[ ]" 1
318 1 19 SER HA 1 55 ASP H 4.000 . 6.000 3.629 3.629 3.629 . 0 0 "[ ]" 1
319 1 21 VAL QG 1 53 CYS H 4.000 . 6.500 5.249 5.249 5.249 . 0 0 "[ ]" 1
320 1 21 VAL H 1 58 LEU QD 4.000 . 6.500 2.723 2.723 2.723 . 0 0 "[ ]" 1
321 1 25 ASN QD 1 45 LEU MD1 3.000 . 3.800 3.139 3.139 3.139 . 0 0 "[ ]" 1
322 1 26 VAL HA 1 46 LYS H 4.000 . 6.000 2.978 2.978 2.978 . 0 0 "[ ]" 1
323 1 27 LYS H 1 45 LEU HA 4.000 . 6.000 4.196 4.196 4.196 . 0 0 "[ ]" 1
324 1 29 LEU H 1 64 TYR QE 4.000 . 5.000 3.445 3.445 3.445 . 0 0 "[ ]" 1
325 1 30 LYS H 1 43 ALA HA 4.000 . 6.000 3.517 3.517 3.517 . 0 0 "[ ]" 1
326 1 41 ILE H 1 54 ILE QG 4.000 . 6.000 6.010 6.010 6.010 0.010 1 0 "[ ]" 1
327 1 41 ILE H 1 56 PRO QB 4.000 . 6.000 3.927 3.927 3.927 . 0 0 "[ ]" 1
328 1 42 VAL HA 1 54 ILE H 4.000 . 6.000 2.929 2.929 2.929 . 0 0 "[ ]" 1
329 1 43 ALA MB 1 52 VAL H 4.000 . 6.500 4.272 4.272 4.272 . 0 0 "[ ]" 1
330 1 43 ALA H 1 53 CYS HA 4.000 . 6.000 2.876 2.876 2.876 . 0 0 "[ ]" 1
331 1 45 LEU H 1 51 GLN HA 4.000 . 6.000 3.778 3.778 3.778 . 0 0 "[ ]" 1
332 1 45 LEU H 1 52 VAL QG 4.000 . 6.500 3.479 3.479 3.479 . 0 0 "[ ]" 1
333 1 18 GLU H 1 53 CYS H 2.500 . 6.000 4.581 4.581 4.581 . 0 0 "[ ]" 1
334 1 28 HIS H 1 44 ARG H 4.000 . 6.000 3.099 3.099 3.099 . 0 0 "[ ]" 1
335 1 30 LYS H 1 42 VAL H 3.000 . 3.500 3.037 3.037 3.037 . 0 0 "[ ]" 1
336 1 30 LYS H 1 43 ALA H 4.000 . 6.000 4.922 4.922 4.922 . 0 0 "[ ]" 1
337 1 32 LEU H 1 40 GLN H 4.000 . 5.000 3.308 3.308 3.308 . 0 0 "[ ]" 1
338 1 43 ALA H 1 52 VAL H 3.000 . 5.000 3.671 3.671 3.671 . 0 0 "[ ]" 1
339 1 31 ILE HA 1 42 VAL H 4.000 . 5.000 4.159 4.159 4.159 . 0 0 "[ ]" 1
340 1 32 LEU H 1 41 ILE HA 4.000 . 5.000 3.345 3.345 3.345 . 0 0 "[ ]" 1
341 1 25 ASN QD 1 45 LEU QD 4.000 . 5.000 2.031 2.031 2.031 . 0 0 "[ ]" 1
342 1 28 HIS HA 1 64 TYR QE 4.000 . 5.000 4.645 4.645 4.645 . 0 0 "[ ]" 1
343 1 41 ILE MD 1 56 PRO HA 3.000 . 3.800 2.717 2.717 2.717 . 0 0 "[ ]" 1
344 1 41 ILE MD 1 56 PRO QB 4.000 . 5.000 2.207 2.207 2.207 . 0 0 "[ ]" 1
345 1 21 VAL MG1 1 60 TRP HH2 4.000 . 5.000 3.465 3.465 3.465 . 0 0 "[ ]" 1
346 1 43 ALA MB 1 52 VAL HB 4.000 . 6.000 4.065 4.065 4.065 . 0 0 "[ ]" 1
347 1 54 ILE MD 1 60 TRP HH2 4.000 . 6.000 4.449 4.449 4.449 . 0 0 "[ ]" 1
348 1 21 VAL HB 1 54 ILE MD 4.000 . 5.000 2.300 2.300 2.300 . 0 0 "[ ]" 1
349 1 43 ALA MB 1 54 ILE MD 3.000 . 3.800 2.444 2.444 2.444 . 0 0 "[ ]" 1
350 1 54 ILE MD 1 61 ILE MD 4.000 . 5.000 4.467 4.467 4.467 . 0 0 "[ ]" 1
351 1 22 ALA HA 1 60 TRP HE1 3.000 . 3.500 3.467 3.467 3.467 . 0 0 "[ ]" 1
352 1 21 VAL HB 1 60 TRP HE1 4.000 . 6.000 4.281 4.281 4.281 . 0 0 "[ ]" 1
353 1 22 ALA MB 1 60 TRP HE1 4.000 . 6.500 4.850 4.850 4.850 . 0 0 "[ ]" 1
354 1 21 VAL QG 1 60 TRP HE1 3.000 . 4.300 4.069 4.069 4.069 . 0 0 "[ ]" 1
355 1 11 ARG QB 1 11 ARG QD 3.000 . 3.500 2.364 2.364 2.364 . 0 0 "[ ]" 1
356 1 11 ARG HA 1 11 ARG QG 2.500 . 2.700 2.575 2.575 2.575 . 0 0 "[ ]" 1
357 1 11 ARG HA 1 11 ARG QD 4.000 . 5.000 3.773 3.773 3.773 . 0 0 "[ ]" 1
358 1 13 PRO QB 1 13 PRO QD 3.000 . 3.500 2.948 2.948 2.948 . 0 0 "[ ]" 1
359 1 13 PRO HA 1 13 PRO QG 3.000 . 3.500 3.488 3.488 3.488 . 0 0 "[ ]" 1
360 1 13 PRO HA 1 13 PRO QD 4.000 . 5.000 3.283 3.283 3.283 . 0 0 "[ ]" 1
361 1 15 ARG QB 1 15 ARG QD 3.000 . 3.500 2.234 2.234 2.234 . 0 0 "[ ]" 1
362 1 15 ARG HA 1 15 ARG QD 4.000 . 5.000 4.038 4.038 4.038 . 0 0 "[ ]" 1
363 1 21 VAL HA 1 21 VAL QG 2.500 . 3.200 2.063 2.063 2.063 . 0 0 "[ ]" 1
364 1 23 ARG QB 1 23 ARG QD 3.000 . 3.500 2.112 2.112 2.112 . 0 0 "[ ]" 1
365 1 23 ARG HA 1 23 ARG QD 4.000 . 5.000 3.772 3.772 3.772 . 0 0 "[ ]" 1
366 1 26 VAL HA 1 26 VAL QG 2.500 . 3.200 2.082 2.082 2.082 . 0 0 "[ ]" 1
367 1 29 LEU HA 1 29 LEU HG 3.000 . 3.500 2.673 2.673 2.673 . 0 0 "[ ]" 1
368 1 31 ILE HA 1 31 ILE MG 3.000 . 3.800 2.315 2.315 2.315 . 0 0 "[ ]" 1
369 1 32 LEU HA 1 32 LEU HG 3.000 . 3.500 2.902 2.902 2.902 . 0 0 "[ ]" 1
370 1 32 LEU HA 1 32 LEU QD 2.500 . 3.200 2.128 2.128 2.128 . 0 0 "[ ]" 1
371 1 34 THR HA 1 34 THR MG 2.500 . 3.200 2.390 2.390 2.390 . 0 0 "[ ]" 1
372 1 39 LEU HA 1 39 LEU QD 2.500 . 3.200 2.171 2.171 2.171 . 0 0 "[ ]" 1
373 1 39 LEU QB 1 39 LEU QD 2.500 . 3.200 1.941 1.941 1.941 . 0 0 "[ ]" 1
374 1 40 GLN HA 1 40 GLN QG 3.000 . 3.500 2.295 2.295 2.295 . 0 0 "[ ]" 1
375 1 41 ILE HA 1 41 ILE MG 2.500 . 3.200 2.366 2.366 2.366 . 0 0 "[ ]" 1
376 1 42 VAL HA 1 42 VAL QG 2.500 . 3.200 2.154 2.154 2.154 . 0 0 "[ ]" 1
377 1 44 ARG QB 1 44 ARG QD 3.000 . 3.500 2.128 2.128 2.128 . 0 0 "[ ]" 1
378 1 44 ARG HA 1 44 ARG QD 4.000 . 5.000 3.794 3.794 3.794 . 0 0 "[ ]" 1
379 1 45 LEU HA 1 45 LEU HG 4.000 . 5.000 3.101 3.101 3.101 . 0 0 "[ ]" 1
380 1 45 LEU QB 1 45 LEU QD 2.500 . 3.200 1.962 1.962 1.962 . 0 0 "[ ]" 1
381 1 45 LEU HA 1 45 LEU QD 2.500 . 3.200 2.074 2.074 2.074 . 0 0 "[ ]" 1
382 1 46 LYS QE 1 46 LYS QG 3.000 . 3.500 2.133 2.133 2.133 . 0 0 "[ ]" 1
383 1 46 LYS HA 1 46 LYS QE 4.000 . 5.000 4.483 4.483 4.483 . 0 0 "[ ]" 1
384 1 46 LYS HA 1 46 LYS QD 4.000 . 5.000 3.906 3.906 3.906 . 0 0 "[ ]" 1
385 1 46 LYS HA 1 46 LYS QG 3.000 . 3.500 2.309 2.309 2.309 . 0 0 "[ ]" 1
386 1 50 ARG QB 1 50 ARG QD 3.000 . 3.500 2.102 2.102 2.102 . 0 0 "[ ]" 1
387 1 50 ARG HA 1 50 ARG QG 3.000 . 3.500 2.301 2.301 2.301 . 0 0 "[ ]" 1
388 1 51 GLN HA 1 51 GLN QG 3.000 . 3.500 2.350 2.350 2.350 . 0 0 "[ ]" 1
389 1 52 VAL HA 1 52 VAL MG2 2.500 . 3.200 2.293 2.293 2.293 . 0 0 "[ ]" 1
390 1 54 ILE HA 1 54 ILE MG 2.500 . 3.200 2.303 2.303 2.303 . 0 0 "[ ]" 1
391 1 57 LYS HA 1 57 LYS QG 3.000 . 3.500 2.271 2.271 2.271 . 0 0 "[ ]" 1
392 1 57 LYS QE 1 57 LYS QG 3.000 . 3.500 2.116 2.116 2.116 . 0 0 "[ ]" 1
393 1 57 LYS QB 1 57 LYS QE 4.000 . 5.000 3.573 3.573 3.573 . 0 0 "[ ]" 1
394 1 57 LYS HA 1 57 LYS QD 4.000 . 5.000 3.824 3.824 3.824 . 0 0 "[ ]" 1
395 1 58 LEU HA 1 58 LEU HG 4.000 . 5.000 3.060 3.060 3.060 . 0 0 "[ ]" 1
396 1 58 LEU HA 1 58 LEU QD 2.500 . 3.200 2.095 2.095 2.095 . 0 0 "[ ]" 1
397 1 58 LEU QB 1 58 LEU QD 2.500 . 3.200 1.924 1.924 1.924 . 0 0 "[ ]" 1
398 1 59 LYS QB 1 59 LYS QD 2.500 . 2.700 2.117 2.117 2.117 . 0 0 "[ ]" 1
399 1 59 LYS HA 1 59 LYS QD 4.000 . 5.000 3.916 3.916 3.916 . 0 0 "[ ]" 1
400 1 59 LYS HA 1 59 LYS QG 3.000 . 3.500 2.253 2.253 2.253 . 0 0 "[ ]" 1
401 1 59 LYS QE 1 59 LYS QG 3.000 . 3.500 2.146 2.146 2.146 . 0 0 "[ ]" 1
402 1 60 TRP HA 1 60 TRP HD1 4.000 . 5.000 4.395 4.395 4.395 . 0 0 "[ ]" 1
403 1 60 TRP QB 1 60 TRP HD1 3.000 . 3.500 2.616 2.616 2.616 . 0 0 "[ ]" 1
404 1 61 ILE HA 1 61 ILE MG 3.000 . 3.800 2.439 2.439 2.439 . 0 0 "[ ]" 1
405 1 61 ILE HA 1 61 ILE MD 3.000 . 4.000 3.817 3.817 3.817 . 0 0 "[ ]" 1
406 1 62 GLN HA 1 62 GLN QG 2.500 . 2.700 2.310 2.310 2.310 . 0 0 "[ ]" 1
407 1 63 GLU HA 1 63 GLU QG 3.000 . 3.500 2.350 2.350 2.350 . 0 0 "[ ]" 1
408 1 64 TYR QB 1 64 TYR QD 2.500 . 2.700 2.161 2.161 2.161 . 0 0 "[ ]" 1
409 1 64 TYR HA 1 64 TYR QD 3.000 . 3.500 2.469 2.469 2.469 . 0 0 "[ ]" 1
410 1 64 TYR QB 1 64 TYR QE 4.000 . 5.000 3.976 3.976 3.976 . 0 0 "[ ]" 1
411 1 65 LEU QB 1 65 LEU QD 2.500 . 3.200 1.910 1.910 1.910 . 0 0 "[ ]" 1
412 1 65 LEU HA 1 65 LEU QD 2.500 . 3.200 2.152 2.152 2.152 . 0 0 "[ ]" 1
413 1 65 LEU HA 1 65 LEU HG 4.000 . 6.000 2.820 2.820 2.820 . 0 0 "[ ]" 1
414 1 66 GLU HA 1 66 GLU QG 3.000 . 3.500 2.250 2.250 2.250 . 0 0 "[ ]" 1
415 1 67 LYS HA 1 67 LYS QD 4.000 . 5.000 3.953 3.953 3.953 . 0 0 "[ ]" 1
416 1 69 LEU HA 1 69 LEU QD 2.500 . 3.200 2.131 2.131 2.131 . 0 0 "[ ]" 1
417 1 71 LYS QB 1 71 LYS QD 2.500 . 2.700 2.136 2.136 2.136 . 0 0 "[ ]" 1
418 1 11 ARG H 1 11 ARG QG 4.000 . 6.000 2.404 2.404 2.404 . 0 0 "[ ]" 1
419 1 18 GLU H 1 18 GLU QG 4.000 . 6.000 2.815 2.815 2.815 . 0 0 "[ ]" 1
420 1 21 VAL H 1 21 VAL QG 4.000 . 6.500 2.805 2.805 2.805 . 0 0 "[ ]" 1
421 1 21 VAL H 1 21 VAL HB 4.000 . 6.000 2.484 2.484 2.484 . 0 0 "[ ]" 1
422 1 23 ARG H 1 23 ARG QG 4.000 . 6.000 3.993 3.993 3.993 . 0 0 "[ ]" 1
423 1 26 VAL H 1 26 VAL QG 4.000 . 6.500 2.814 2.814 2.814 . 0 0 "[ ]" 1
424 1 26 VAL H 1 26 VAL HB 4.000 . 6.000 2.358 2.358 2.358 . 0 0 "[ ]" 1
425 1 31 ILE H 1 31 ILE HB 4.000 . 6.000 2.667 2.667 2.667 . 0 0 "[ ]" 1
426 1 32 LEU H 1 32 LEU QD 4.000 . 6.500 3.596 3.596 3.596 . 0 0 "[ ]" 1
427 1 34 THR H 1 34 THR HB 4.000 . 6.000 3.671 3.671 3.671 . 0 0 "[ ]" 1
428 1 34 THR H 1 34 THR MG 4.000 . 6.500 2.451 2.451 2.451 . 0 0 "[ ]" 1
429 1 39 LEU H 1 39 LEU QD 4.000 . 6.500 3.813 3.813 3.813 . 0 0 "[ ]" 1
430 1 40 GLN H 1 40 GLN QG 4.000 . 6.000 3.183 3.183 3.183 . 0 0 "[ ]" 1
431 1 41 ILE H 1 41 ILE MG 4.000 . 6.500 3.865 3.865 3.865 . 0 0 "[ ]" 1
432 1 41 ILE H 1 41 ILE HB 4.000 . 6.000 2.611 2.611 2.611 . 0 0 "[ ]" 1
433 1 42 VAL H 1 42 VAL HB 4.000 . 6.000 2.443 2.443 2.443 . 0 0 "[ ]" 1
434 1 45 LEU H 1 45 LEU HG 4.000 . 6.000 2.212 2.212 2.212 . 0 0 "[ ]" 1
435 1 45 LEU H 1 45 LEU QD 4.000 . 6.500 3.148 3.148 3.148 . 0 0 "[ ]" 1
436 1 46 LYS H 1 46 LYS QD 4.000 . 6.000 4.370 4.370 4.370 . 0 0 "[ ]" 1
437 1 46 LYS H 1 46 LYS QG 4.000 . 6.000 3.971 3.971 3.971 . 0 0 "[ ]" 1
438 1 50 ARG H 1 50 ARG QG 4.000 . 6.000 2.388 2.388 2.388 . 0 0 "[ ]" 1
439 1 50 ARG H 1 50 ARG QD 4.000 . 6.000 4.064 4.064 4.064 . 0 0 "[ ]" 1
440 1 51 GLN H 1 51 GLN QG 4.000 . 6.000 4.057 4.057 4.057 . 0 0 "[ ]" 1
441 1 52 VAL H 1 52 VAL QG 4.000 . 6.500 2.798 2.798 2.798 . 0 0 "[ ]" 1
442 1 54 ILE H 1 54 ILE QG 4.000 . 6.000 2.355 2.355 2.355 . 0 0 "[ ]" 1
443 1 54 ILE H 1 54 ILE MG 4.000 . 6.500 3.874 3.874 3.874 . 0 0 "[ ]" 1
444 1 54 ILE H 1 54 ILE HB 4.000 . 6.000 2.708 2.708 2.708 . 0 0 "[ ]" 1
445 1 57 LYS H 1 57 LYS QD 4.000 . 6.000 4.296 4.296 4.296 . 0 0 "[ ]" 1
446 1 57 LYS H 1 57 LYS QG 4.000 . 6.000 2.614 2.614 2.614 . 0 0 "[ ]" 1
447 1 58 LEU H 1 58 LEU QD 4.000 . 6.500 3.084 3.084 3.084 . 0 0 "[ ]" 1
448 1 58 LEU H 1 58 LEU HG 4.000 . 6.000 2.233 2.233 2.233 . 0 0 "[ ]" 1
449 1 59 LYS H 1 59 LYS QG 4.000 . 6.000 2.291 2.291 2.291 . 0 0 "[ ]" 1
450 1 59 LYS H 1 59 LYS QD 4.000 . 6.000 3.821 3.821 3.821 . 0 0 "[ ]" 1
451 1 60 TRP H 1 60 TRP HD1 4.000 . 6.000 2.265 2.265 2.265 . 0 0 "[ ]" 1
452 1 61 ILE H 1 61 ILE HB 4.000 . 6.000 2.389 2.389 2.389 . 0 0 "[ ]" 1
453 1 61 ILE H 1 61 ILE MG 4.000 . 6.500 3.778 3.778 3.778 . 0 0 "[ ]" 1
454 1 61 ILE H 1 61 ILE QG 4.000 . 6.000 2.458 2.458 2.458 . 0 0 "[ ]" 1
455 1 62 GLN H 1 62 GLN QG 4.000 . 6.000 4.061 4.061 4.061 . 0 0 "[ ]" 1
456 1 63 GLU H 1 63 GLU QG 4.000 . 6.000 2.161 2.161 2.161 . 0 0 "[ ]" 1
457 1 65 LEU H 1 65 LEU QD 4.000 . 6.500 3.205 3.205 3.205 . 0 0 "[ ]" 1
458 1 65 LEU H 1 65 LEU HG 4.000 . 6.000 2.390 2.390 2.390 . 0 0 "[ ]" 1
459 1 66 GLU H 1 66 GLU QG 4.000 . 6.000 3.985 3.985 3.985 . 0 0 "[ ]" 1
460 1 67 LYS H 1 67 LYS QG 4.000 . 6.000 2.326 2.326 2.326 . 0 0 "[ ]" 1
461 1 69 LEU H 1 69 LEU QD 4.000 . 6.500 3.355 3.355 3.355 . 0 0 "[ ]" 1
462 1 25 ASN HA 1 25 ASN QD 4.000 . 5.000 4.007 4.007 4.007 . 0 0 "[ ]" 1
463 1 41 ILE HA 1 41 ILE MD 4.000 . 5.000 3.781 3.781 3.781 . 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 48
_Distance_constraint_stats_list.Viol_count 4
_Distance_constraint_stats_list.Viol_total 0.183
_Distance_constraint_stats_list.Viol_max 0.149
_Distance_constraint_stats_list.Viol_rms 0.0221
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0038
_Distance_constraint_stats_list.Viol_average_violations_only 0.0459
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 18 GLU 0.000 0.000 . 0 "[ ]"
1 22 ALA 0.000 0.000 . 0 "[ ]"
1 23 ARG 0.000 0.000 . 0 "[ ]"
1 25 ASN 0.000 0.000 . 0 "[ ]"
1 26 VAL 0.000 0.000 . 0 "[ ]"
1 27 LYS 0.000 0.000 . 0 "[ ]"
1 28 HIS 0.182 0.149 1 0 "[ ]"
1 30 LYS 0.000 0.000 . 0 "[ ]"
1 32 LEU 0.000 0.000 . 0 "[ ]"
1 34 THR 0.000 0.000 1 0 "[ ]"
1 37 CYS 0.000 0.000 . 0 "[ ]"
1 38 ALA 0.000 0.000 1 0 "[ ]"
1 40 GLN 0.000 0.000 . 0 "[ ]"
1 41 ILE 0.001 0.001 1 0 "[ ]"
1 42 VAL 0.000 0.000 . 0 "[ ]"
1 43 ALA 0.000 0.000 . 0 "[ ]"
1 44 ARG 0.182 0.149 1 0 "[ ]"
1 45 LEU 0.000 0.000 . 0 "[ ]"
1 46 LYS 0.000 0.000 . 0 "[ ]"
1 50 ARG 0.000 0.000 . 0 "[ ]"
1 52 VAL 0.000 0.000 . 0 "[ ]"
1 53 CYS 0.000 0.000 . 0 "[ ]"
1 54 ILE 0.001 0.001 1 0 "[ ]"
1 55 ASP 0.000 0.000 . 0 "[ ]"
1 58 LEU 0.000 0.000 . 0 "[ ]"
1 59 LYS 0.000 0.000 . 0 "[ ]"
1 60 TRP 0.000 0.000 . 0 "[ ]"
1 61 ILE 0.000 0.000 . 0 "[ ]"
1 62 GLN 0.000 0.000 . 0 "[ ]"
1 63 GLU 0.000 0.000 . 0 "[ ]"
1 64 TYR 0.000 0.000 . 0 "[ ]"
1 65 LEU 0.000 0.000 . 0 "[ ]"
1 66 GLU 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 18 GLU N 1 53 CYS O 3.000 2.300 3.600 3.042 3.042 3.042 . 0 0 "[ ]" 2
2 1 18 GLU H 1 53 CYS O 2.000 . 2.600 2.121 2.121 2.121 . 0 0 "[ ]" 2
3 1 18 GLU O 1 55 ASP N 3.000 2.300 3.600 3.163 3.163 3.163 . 0 0 "[ ]" 2
4 1 18 GLU O 1 55 ASP H 2.000 . 2.600 2.184 2.184 2.184 . 0 0 "[ ]" 2
5 1 25 ASN O 1 46 LYS N 3.000 2.300 3.300 2.670 2.670 2.670 . 0 0 "[ ]" 2
6 1 25 ASN O 1 46 LYS H 2.000 . 2.300 1.704 1.704 1.704 . 0 0 "[ ]" 2
7 1 27 LYS N 1 44 ARG O 3.000 2.300 3.500 3.189 3.189 3.189 . 0 0 "[ ]" 2
8 1 27 LYS H 1 44 ARG O 2.000 . 2.500 2.300 2.300 2.300 . 0 0 "[ ]" 2
9 1 28 HIS O 1 44 ARG N 3.000 2.300 3.800 3.833 3.833 3.833 0.033 1 0 "[ ]" 2
10 1 28 HIS O 1 44 ARG H 2.000 . 2.800 2.949 2.949 2.949 0.149 1 0 "[ ]" 2
11 1 22 ALA O 1 25 ASN N 3.000 2.300 3.300 3.090 3.090 3.090 . 0 0 "[ ]" 2
12 1 22 ALA O 1 25 ASN H 2.000 . 2.300 2.233 2.233 2.233 . 0 0 "[ ]" 2
13 1 23 ARG O 1 26 VAL N 3.000 2.300 3.300 2.713 2.713 2.713 . 0 0 "[ ]" 2
14 1 23 ARG O 1 26 VAL H 2.000 . 2.300 1.836 1.836 1.836 . 0 0 "[ ]" 2
15 1 30 LYS N 1 42 VAL O 3.000 2.300 3.300 2.839 2.839 2.839 . 0 0 "[ ]" 2
16 1 30 LYS H 1 42 VAL O 2.000 . 2.300 1.919 1.919 1.919 . 0 0 "[ ]" 2
17 1 30 LYS O 1 42 VAL N 3.000 2.300 3.300 3.048 3.048 3.048 . 0 0 "[ ]" 2
18 1 30 LYS O 1 42 VAL H 2.000 . 2.300 2.141 2.141 2.141 . 0 0 "[ ]" 2
19 1 32 LEU O 1 40 GLN N 3.000 2.300 3.300 3.194 3.194 3.194 . 0 0 "[ ]" 2
20 1 32 LEU O 1 40 GLN H 2.000 . 2.300 2.219 2.219 2.219 . 0 0 "[ ]" 2
21 1 34 THR N 1 38 ALA O 3.000 2.300 3.500 3.180 3.180 3.180 . 0 0 "[ ]" 2
22 1 34 THR H 1 38 ALA O 2.000 . 2.500 2.500 2.500 2.500 . 1 0 "[ ]" 2
23 1 34 THR O 1 38 ALA N 3.000 2.300 3.500 2.527 2.527 2.527 . 0 0 "[ ]" 2
24 1 34 THR O 1 38 ALA H 2.000 . 2.500 1.804 1.804 1.804 . 0 0 "[ ]" 2
25 1 34 THR O 1 37 CYS N 3.000 2.300 3.500 3.039 3.039 3.039 . 0 0 "[ ]" 2
26 1 34 THR O 1 37 CYS H 2.000 . 2.500 2.112 2.112 2.112 . 0 0 "[ ]" 2
27 1 41 ILE O 1 54 ILE N 3.000 2.300 3.300 3.227 3.227 3.227 . 0 0 "[ ]" 2
28 1 41 ILE O 1 54 ILE H 2.000 . 2.300 2.301 2.301 2.301 0.001 1 0 "[ ]" 2
29 1 43 ALA N 1 52 VAL O 3.000 2.300 3.300 2.870 2.870 2.870 . 0 0 "[ ]" 2
30 1 43 ALA H 1 52 VAL O 2.000 . 2.300 1.927 1.927 1.927 . 0 0 "[ ]" 2
31 1 43 ALA O 1 52 VAL N 3.000 2.300 3.300 2.823 2.823 2.823 . 0 0 "[ ]" 2
32 1 43 ALA O 1 52 VAL H 2.000 . 2.300 1.919 1.919 1.919 . 0 0 "[ ]" 2
33 1 45 LEU O 1 50 ARG N 3.000 2.300 3.900 3.406 3.406 3.406 . 0 0 "[ ]" 2
34 1 45 LEU O 1 50 ARG H 2.000 . 2.900 2.821 2.821 2.821 . 0 0 "[ ]" 2
35 1 45 LEU N 1 50 ARG O 3.000 2.300 3.300 2.993 2.993 2.993 . 0 0 "[ ]" 2
36 1 45 LEU H 1 50 ARG O 2.000 . 2.300 2.233 2.233 2.233 . 0 0 "[ ]" 2
37 1 55 ASP O 1 58 LEU N 3.000 2.300 3.500 3.271 3.271 3.271 . 0 0 "[ ]" 2
38 1 55 ASP O 1 58 LEU H 2.000 . 2.500 2.310 2.310 2.310 . 0 0 "[ ]" 2
39 1 58 LEU O 1 61 ILE N 3.000 2.300 3.300 2.972 2.972 2.972 . 0 0 "[ ]" 2
40 1 58 LEU O 1 61 ILE H 2.000 . 2.300 2.232 2.232 2.232 . 0 0 "[ ]" 2
41 1 59 LYS O 1 63 GLU N 3.000 2.300 3.500 3.063 3.063 3.063 . 0 0 "[ ]" 2
42 1 59 LYS O 1 63 GLU H 2.000 . 2.500 2.111 2.111 2.111 . 0 0 "[ ]" 2
43 1 60 TRP O 1 64 TYR N 3.000 2.300 3.300 3.035 3.035 3.035 . 0 0 "[ ]" 2
44 1 60 TRP O 1 64 TYR H 2.000 . 2.300 2.126 2.126 2.126 . 0 0 "[ ]" 2
45 1 61 ILE O 1 65 LEU N 3.000 2.300 3.300 3.089 3.089 3.089 . 0 0 "[ ]" 2
46 1 61 ILE O 1 65 LEU H 2.000 . 2.300 2.166 2.166 2.166 . 0 0 "[ ]" 2
47 1 62 GLN O 1 66 GLU N 3.000 2.300 3.300 2.872 2.872 2.872 . 0 0 "[ ]" 2
48 1 62 GLN O 1 66 GLU H 2.000 . 2.300 2.032 2.032 2.032 . 0 0 "[ ]" 2
stop_
save_
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