NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
373019 |
1dn3   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1dn3
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 244
_Distance_constraint_stats_list.Viol_count 9
_Distance_constraint_stats_list.Viol_total 1.213
_Distance_constraint_stats_list.Viol_max 0.406
_Distance_constraint_stats_list.Viol_rms 0.0364
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0050
_Distance_constraint_stats_list.Viol_average_violations_only 0.1348
_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 1 GLN 0.000 0.000 . 0 "[ ]"
1 2 ALA 0.014 0.014 1 0 "[ ]"
1 3 PRO 0.541 0.315 1 0 "[ ]"
1 4 ALA 0.315 0.315 1 0 "[ ]"
1 5 TYR 0.406 0.406 1 0 "[ ]"
1 6 LYS 0.633 0.406 1 0 "[ ]"
1 7 LYS 0.000 0.000 . 0 "[ ]"
1 8 ALA 0.000 0.000 . 0 "[ ]"
1 9 ALA 0.002 0.002 1 0 "[ ]"
1 10 LYS 0.000 0.000 . 0 "[ ]"
1 11 LYS 0.000 0.000 . 0 "[ ]"
1 12 LEU 0.076 0.074 1 0 "[ ]"
1 13 ALA 0.074 0.074 1 0 "[ ]"
1 14 GLU 0.175 0.175 1 0 "[ ]"
1 15 SER 0.175 0.175 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 1 GLN HA 1 2 ALA H 3.900 . 4.300 2.771 2.771 2.771 . 0 0 "[ ]" 1
2 1 1 GLN HA 1 2 ALA MB 6.000 . 7.400 4.422 4.422 4.422 . 0 0 "[ ]" 1
3 1 1 GLN HA 1 4 ALA MB 6.000 . 7.400 3.808 3.808 3.808 . 0 0 "[ ]" 1
4 1 1 GLN HB2 1 2 ALA H 6.000 . 6.500 4.613 4.613 4.613 . 0 0 "[ ]" 1
5 1 1 GLN HB2 1 2 ALA MB 6.000 . 7.400 5.851 5.851 5.851 . 0 0 "[ ]" 1
6 1 1 GLN HB3 1 2 ALA H 6.000 . 6.500 4.276 4.276 4.276 . 0 0 "[ ]" 1
7 1 1 GLN HB3 1 2 ALA MB 6.000 . 7.400 5.274 5.274 5.274 . 0 0 "[ ]" 1
8 1 1 GLN HB3 1 4 ALA MB 6.000 . 7.400 3.406 3.406 3.406 . 0 0 "[ ]" 1
9 1 1 GLN QG 1 2 ALA H 6.000 . 7.500 4.291 4.291 4.291 . 0 0 "[ ]" 1
10 1 1 GLN QG 1 2 ALA MB 6.000 . 8.400 5.251 5.251 5.251 . 0 0 "[ ]" 1
11 1 1 GLN QG 1 4 ALA MB 6.000 . 8.400 1.848 1.848 1.848 . 0 0 "[ ]" 1
12 1 2 ALA H 1 2 ALA MB 2.800 . 4.100 2.075 2.075 2.075 . 0 0 "[ ]" 1
13 1 2 ALA H 1 3 PRO HD2 6.000 . 6.500 1.893 1.893 1.893 . 0 0 "[ ]" 1
14 1 2 ALA H 1 3 PRO HD3 6.000 . 6.500 2.990 2.990 2.990 . 0 0 "[ ]" 1
15 1 2 ALA H 1 5 TYR QD 6.000 . 8.500 5.772 5.772 5.772 . 0 0 "[ ]" 1
16 1 2 ALA HA 1 3 PRO HB2 6.000 . 6.500 6.514 6.514 6.514 0.014 1 0 "[ ]" 1
17 1 2 ALA HA 1 3 PRO HB3 6.000 . 6.500 6.170 6.170 6.170 . 0 0 "[ ]" 1
18 1 2 ALA HA 1 3 PRO HD2 6.000 . 6.400 3.770 3.770 3.770 . 0 0 "[ ]" 1
19 1 2 ALA HA 1 3 PRO HD3 6.000 . 6.300 4.297 4.297 4.297 . 0 0 "[ ]" 1
20 1 2 ALA HA 1 3 PRO HG2 6.000 . 6.400 5.540 5.540 5.540 . 0 0 "[ ]" 1
21 1 2 ALA HA 1 3 PRO HG3 6.000 . 6.400 6.131 6.131 6.131 . 0 0 "[ ]" 1
22 1 2 ALA HA 1 4 ALA H 6.000 . 6.500 3.677 3.677 3.677 . 0 0 "[ ]" 1
23 1 2 ALA HA 1 5 TYR QD 6.000 . 8.400 3.736 3.736 3.736 . 0 0 "[ ]" 1
24 1 2 ALA HA 1 5 TYR QE 6.000 . 8.400 5.592 5.592 5.592 . 0 0 "[ ]" 1
25 1 2 ALA MB 1 3 PRO HA 6.000 . 7.400 3.700 3.700 3.700 . 0 0 "[ ]" 1
26 1 2 ALA MB 1 3 PRO HD2 6.000 . 7.300 2.695 2.695 2.695 . 0 0 "[ ]" 1
27 1 2 ALA MB 1 3 PRO HD3 6.000 . 7.300 2.067 2.067 2.067 . 0 0 "[ ]" 1
28 1 2 ALA MB 1 4 ALA H 6.000 . 7.500 4.100 4.100 4.100 . 0 0 "[ ]" 1
29 1 2 ALA MB 1 4 ALA HA 6.000 . 7.400 6.426 6.426 6.426 . 0 0 "[ ]" 1
30 1 2 ALA MB 1 5 TYR H 6.000 . 7.400 4.619 4.619 4.619 . 0 0 "[ ]" 1
31 1 2 ALA MB 1 5 TYR HA 6.000 . 7.400 6.713 6.713 6.713 . 0 0 "[ ]" 1
32 1 2 ALA MB 1 5 TYR QB 6.000 . 8.400 4.439 4.439 4.439 . 0 0 "[ ]" 1
33 1 2 ALA MB 1 5 TYR QD 6.000 . 9.400 3.421 3.421 3.421 . 0 0 "[ ]" 1
34 1 2 ALA MB 1 5 TYR QE 6.000 . 9.500 4.106 4.106 4.106 . 0 0 "[ ]" 1
35 1 2 ALA MB 1 6 LYS H 5.000 . 6.500 5.476 5.476 5.476 . 0 0 "[ ]" 1
36 1 3 PRO HA 1 3 PRO HB3 2.800 . 3.100 2.291 2.291 2.291 . 0 0 "[ ]" 1
37 1 3 PRO HA 1 3 PRO HG3 3.900 . 4.300 3.989 3.989 3.989 . 0 0 "[ ]" 1
38 1 3 PRO HA 1 4 ALA H 2.800 . 3.100 3.415 3.415 3.415 0.315 1 0 "[ ]" 1
39 1 3 PRO HA 1 4 ALA MB 6.000 . 7.400 4.836 4.836 4.836 . 0 0 "[ ]" 1
40 1 3 PRO HA 1 5 TYR H 5.000 . 5.500 3.584 3.584 3.584 . 0 0 "[ ]" 1
41 1 3 PRO HA 1 5 TYR QD 6.000 . 8.500 3.128 3.128 3.128 . 0 0 "[ ]" 1
42 1 3 PRO HA 1 5 TYR QE 6.000 . 8.500 3.663 3.663 3.663 . 0 0 "[ ]" 1
43 1 3 PRO HA 1 6 LYS H 5.000 . 5.500 2.920 2.920 2.920 . 0 0 "[ ]" 1
44 1 3 PRO HA 1 6 LYS QD 5.000 . 6.500 2.695 2.695 2.695 . 0 0 "[ ]" 1
45 1 3 PRO HA 1 6 LYS QE 5.000 . 6.500 2.151 2.151 2.151 . 0 0 "[ ]" 1
46 1 3 PRO HA 1 6 LYS QG 5.000 . 6.500 1.741 1.741 1.741 0.059 1 0 "[ ]" 1
47 1 3 PRO HA 1 7 LYS H 5.000 . 5.500 4.079 4.079 4.079 . 0 0 "[ ]" 1
48 1 3 PRO HB2 1 3 PRO HD2 3.900 . 4.300 4.073 4.073 4.073 . 0 0 "[ ]" 1
49 1 3 PRO HB2 1 4 ALA H 6.000 . 6.400 3.832 3.832 3.832 . 0 0 "[ ]" 1
50 1 3 PRO HB2 1 5 TYR QB 6.000 . 7.500 6.530 6.530 6.530 . 0 0 "[ ]" 1
51 1 3 PRO HB2 1 5 TYR QD 6.000 . 8.400 5.706 5.706 5.706 . 0 0 "[ ]" 1
52 1 3 PRO HB2 1 5 TYR QE 6.000 . 8.400 6.200 6.200 6.200 . 0 0 "[ ]" 1
53 1 3 PRO HB3 1 4 ALA H 6.000 . 6.500 4.497 4.497 4.497 . 0 0 "[ ]" 1
54 1 3 PRO HB3 1 5 TYR QB 6.000 . 7.500 6.558 6.558 6.558 . 0 0 "[ ]" 1
55 1 3 PRO HB3 1 5 TYR QD 6.000 . 8.400 5.229 5.229 5.229 . 0 0 "[ ]" 1
56 1 3 PRO HB3 1 5 TYR QE 6.000 . 8.400 5.236 5.236 5.236 . 0 0 "[ ]" 1
57 1 3 PRO HB3 1 6 LYS H 5.000 . 5.500 4.972 4.972 4.972 . 0 0 "[ ]" 1
58 1 3 PRO HD2 1 4 ALA H 6.000 . 6.500 3.179 3.179 3.179 . 0 0 "[ ]" 1
59 1 3 PRO HD2 1 4 ALA MB 6.000 . 7.500 4.411 4.411 4.411 . 0 0 "[ ]" 1
60 1 3 PRO HD2 1 5 TYR QD 6.000 . 8.500 5.478 5.478 5.478 . 0 0 "[ ]" 1
61 1 3 PRO HD2 1 5 TYR QE 6.000 . 8.400 6.590 6.590 6.590 . 0 0 "[ ]" 1
62 1 3 PRO HD2 1 6 LYS QD 5.000 . 6.500 5.748 5.748 5.748 . 0 0 "[ ]" 1
63 1 3 PRO HD2 1 6 LYS QE 5.000 . 6.500 5.522 5.522 5.522 . 0 0 "[ ]" 1
64 1 3 PRO HD2 1 6 LYS QG 5.000 . 6.500 5.419 5.419 5.419 . 0 0 "[ ]" 1
65 1 3 PRO HD3 1 4 ALA H 6.000 . 6.500 4.149 4.149 4.149 . 0 0 "[ ]" 1
66 1 3 PRO HD3 1 4 ALA MB 6.000 . 7.500 5.506 5.506 5.506 . 0 0 "[ ]" 1
67 1 3 PRO HD3 1 5 TYR QD 6.000 . 8.500 5.057 5.057 5.057 . 0 0 "[ ]" 1
68 1 3 PRO HD3 1 5 TYR QE 6.000 . 8.500 5.552 5.552 5.552 . 0 0 "[ ]" 1
69 1 3 PRO HD3 1 6 LYS QD 5.000 . 6.500 4.810 4.810 4.810 . 0 0 "[ ]" 1
70 1 3 PRO HD3 1 6 LYS QE 5.000 . 6.500 4.379 4.379 4.379 . 0 0 "[ ]" 1
71 1 3 PRO HD3 1 6 LYS QG 5.000 . 6.500 4.919 4.919 4.919 . 0 0 "[ ]" 1
72 1 3 PRO HG2 1 4 ALA H 6.000 . 6.500 3.115 3.115 3.115 . 0 0 "[ ]" 1
73 1 3 PRO HG2 1 5 TYR QD 6.000 . 8.500 6.177 6.177 6.177 . 0 0 "[ ]" 1
74 1 3 PRO HG2 1 5 TYR QE 6.000 . 8.400 7.133 7.133 7.133 . 0 0 "[ ]" 1
75 1 3 PRO HG3 1 4 ALA H 6.000 . 6.500 4.516 4.516 4.516 . 0 0 "[ ]" 1
76 1 3 PRO HG3 1 5 TYR QD 6.000 . 8.500 6.530 6.530 6.530 . 0 0 "[ ]" 1
77 1 3 PRO HG3 1 5 TYR QE 6.000 . 8.500 6.961 6.961 6.961 . 0 0 "[ ]" 1
78 1 3 PRO HG3 1 6 LYS H 6.000 . 6.500 6.652 6.652 6.652 0.152 1 0 "[ ]" 1
79 1 4 ALA H 1 4 ALA MB 2.800 . 4.100 2.138 2.138 2.138 . 0 0 "[ ]" 1
80 1 4 ALA H 1 5 TYR H 3.900 . 4.300 2.552 2.552 2.552 . 0 0 "[ ]" 1
81 1 4 ALA H 1 5 TYR QD 6.000 . 8.500 4.355 4.355 4.355 . 0 0 "[ ]" 1
82 1 4 ALA H 1 5 TYR QE 6.000 . 8.500 6.146 6.146 6.146 . 0 0 "[ ]" 1
83 1 4 ALA H 1 6 LYS H 5.000 . 5.500 4.217 4.217 4.217 . 0 0 "[ ]" 1
84 1 4 ALA HA 1 5 TYR H 3.900 . 4.300 3.522 3.522 3.522 . 0 0 "[ ]" 1
85 1 4 ALA HA 1 5 TYR QD 6.000 . 8.500 5.877 5.877 5.877 . 0 0 "[ ]" 1
86 1 4 ALA HA 1 5 TYR QE 6.000 . 8.500 7.430 7.430 7.430 . 0 0 "[ ]" 1
87 1 4 ALA HA 1 6 LYS H 5.000 . 5.500 4.365 4.365 4.365 . 0 0 "[ ]" 1
88 1 4 ALA HA 1 7 LYS H 3.900 . 4.300 3.298 3.298 3.298 . 0 0 "[ ]" 1
89 1 4 ALA HA 1 7 LYS QB 2.800 . 4.100 2.207 2.207 2.207 . 0 0 "[ ]" 1
90 1 4 ALA HA 1 8 ALA H 3.900 . 4.300 3.775 3.775 3.775 . 0 0 "[ ]" 1
91 1 4 ALA MB 1 5 TYR H 6.000 . 7.400 2.677 2.677 2.677 . 0 0 "[ ]" 1
92 1 4 ALA MB 1 5 TYR QB 6.000 . 8.400 3.811 3.811 3.811 . 0 0 "[ ]" 1
93 1 4 ALA MB 1 5 TYR QD 6.000 . 9.300 4.842 4.842 4.842 . 0 0 "[ ]" 1
94 1 4 ALA MB 1 5 TYR QE 6.000 . 9.400 6.549 6.549 6.549 . 0 0 "[ ]" 1
95 1 4 ALA MB 1 6 LYS H 3.900 . 5.300 4.599 4.599 4.599 . 0 0 "[ ]" 1
96 1 5 TYR H 1 5 TYR QB 2.800 . 4.100 2.021 2.021 2.021 . 0 0 "[ ]" 1
97 1 5 TYR H 1 5 TYR QD 3.900 . 6.300 2.923 2.923 2.923 . 0 0 "[ ]" 1
98 1 5 TYR H 1 5 TYR QE 5.000 . 7.500 4.981 4.981 4.981 . 0 0 "[ ]" 1
99 1 5 TYR H 1 6 LYS H 3.900 . 4.300 2.620 2.620 2.620 . 0 0 "[ ]" 1
100 1 5 TYR HA 1 5 TYR QD 2.800 . 5.100 3.431 3.431 3.431 . 0 0 "[ ]" 1
101 1 5 TYR HA 1 5 TYR QE 5.000 . 7.500 5.455 5.455 5.455 . 0 0 "[ ]" 1
102 1 5 TYR HA 1 6 LYS H 3.900 . 4.300 3.551 3.551 3.551 . 0 0 "[ ]" 1
103 1 5 TYR HA 1 6 LYS HA 3.900 . 4.300 4.706 4.706 4.706 0.406 1 0 "[ ]" 1
104 1 5 TYR HA 1 7 LYS H 5.000 . 5.500 4.441 4.441 4.441 . 0 0 "[ ]" 1
105 1 5 TYR HA 1 8 ALA H 3.900 . 4.300 4.048 4.048 4.048 . 0 0 "[ ]" 1
106 1 5 TYR HA 1 8 ALA HA 6.000 . 6.500 6.220 6.220 6.220 . 0 0 "[ ]" 1
107 1 5 TYR HA 1 8 ALA MB 2.800 . 4.100 3.231 3.231 3.231 . 0 0 "[ ]" 1
108 1 5 TYR HA 1 9 ALA H 5.000 . 5.500 4.482 4.482 4.482 . 0 0 "[ ]" 1
109 1 5 TYR QB 1 5 TYR QD 2.800 . 6.100 2.160 2.160 2.160 . 0 0 "[ ]" 1
110 1 5 TYR QB 1 5 TYR QE 3.900 . 7.300 3.968 3.968 3.968 . 0 0 "[ ]" 1
111 1 5 TYR QB 1 6 LYS H 3.900 . 5.300 3.253 3.253 3.253 . 0 0 "[ ]" 1
112 1 5 TYR QB 1 6 LYS QB 3.900 . 6.300 4.687 4.687 4.687 . 0 0 "[ ]" 1
113 1 5 TYR QB 1 6 LYS QD 5.000 . 7.500 6.068 6.068 6.068 . 0 0 "[ ]" 1
114 1 5 TYR QB 1 6 LYS QE 3.900 . 6.300 4.949 4.949 4.949 . 0 0 "[ ]" 1
115 1 5 TYR QB 1 6 LYS QG 3.900 . 6.300 4.339 4.339 4.339 . 0 0 "[ ]" 1
116 1 5 TYR QB 1 7 LYS H 5.000 . 6.500 4.953 4.953 4.953 . 0 0 "[ ]" 1
117 1 5 TYR QB 1 8 ALA H 5.000 . 6.500 5.467 5.467 5.467 . 0 0 "[ ]" 1
118 1 5 TYR QD 1 6 LYS H 3.900 . 6.300 2.990 2.990 2.990 . 0 0 "[ ]" 1
119 1 5 TYR QD 1 6 LYS HA 3.900 . 6.300 3.412 3.412 3.412 . 0 0 "[ ]" 1
120 1 5 TYR QD 1 6 LYS QD 5.000 . 8.500 4.899 4.899 4.899 . 0 0 "[ ]" 1
121 1 5 TYR QD 1 6 LYS QE 3.900 . 7.300 3.327 3.327 3.327 . 0 0 "[ ]" 1
122 1 5 TYR QD 1 6 LYS QG 5.000 . 8.500 3.412 3.412 3.412 . 0 0 "[ ]" 1
123 1 5 TYR QD 1 7 LYS H 5.000 . 7.500 4.911 4.911 4.911 . 0 0 "[ ]" 1
124 1 5 TYR QD 1 8 ALA H 5.000 . 7.500 5.779 5.779 5.779 . 0 0 "[ ]" 1
125 1 5 TYR QD 1 9 ALA H 6.000 . 8.500 5.008 5.008 5.008 . 0 0 "[ ]" 1
126 1 5 TYR QE 1 6 LYS H 3.900 . 6.300 3.924 3.924 3.924 . 0 0 "[ ]" 1
127 1 5 TYR QE 1 6 LYS HA 5.000 . 7.500 3.547 3.547 3.547 . 0 0 "[ ]" 1
128 1 5 TYR QE 1 6 LYS QD 5.000 . 8.500 4.291 4.291 4.291 . 0 0 "[ ]" 1
129 1 5 TYR QE 1 6 LYS QE 3.900 . 7.300 2.258 2.258 2.258 . 0 0 "[ ]" 1
130 1 5 TYR QE 1 6 LYS QG 5.000 . 8.500 3.647 3.647 3.647 . 0 0 "[ ]" 1
131 1 5 TYR QE 1 7 LYS H 6.000 . 8.500 5.769 5.769 5.769 . 0 0 "[ ]" 1
132 1 5 TYR QE 1 8 ALA H 6.000 . 8.500 7.116 7.116 7.116 . 0 0 "[ ]" 1
133 1 5 TYR QE 1 9 ALA H 6.000 . 8.500 6.185 6.185 6.185 . 0 0 "[ ]" 1
134 1 6 LYS H 1 6 LYS QD 3.900 . 5.300 3.934 3.934 3.934 . 0 0 "[ ]" 1
135 1 6 LYS H 1 6 LYS QE 5.000 . 6.500 3.496 3.496 3.496 . 0 0 "[ ]" 1
136 1 6 LYS H 1 6 LYS QG 3.900 . 5.300 1.784 1.784 1.784 0.016 1 0 "[ ]" 1
137 1 6 LYS H 1 7 LYS H 3.900 . 4.300 2.409 2.409 2.409 . 0 0 "[ ]" 1
138 1 6 LYS H 1 8 ALA H 5.000 . 5.500 4.284 4.284 4.284 . 0 0 "[ ]" 1
139 1 6 LYS HA 1 6 LYS QD 3.900 . 5.300 4.486 4.486 4.486 . 0 0 "[ ]" 1
140 1 6 LYS HA 1 6 LYS QE 5.000 . 6.500 4.348 4.348 4.348 . 0 0 "[ ]" 1
141 1 6 LYS HA 1 7 LYS H 3.900 . 4.300 3.519 3.519 3.519 . 0 0 "[ ]" 1
142 1 6 LYS HA 1 8 ALA H 5.000 . 5.500 4.561 4.561 4.561 . 0 0 "[ ]" 1
143 1 6 LYS HA 1 9 ALA H 3.900 . 4.300 3.518 3.518 3.518 . 0 0 "[ ]" 1
144 1 6 LYS HA 1 9 ALA MB 2.800 . 4.100 2.523 2.523 2.523 . 0 0 "[ ]" 1
145 1 6 LYS HA 1 10 LYS H 5.000 . 5.500 4.039 4.039 4.039 . 0 0 "[ ]" 1
146 1 6 LYS QD 1 7 LYS H 3.900 . 5.300 4.152 4.152 4.152 . 0 0 "[ ]" 1
147 1 6 LYS QG 1 7 LYS H 5.000 . 6.500 2.220 2.220 2.220 . 0 0 "[ ]" 1
148 1 7 LYS H 1 7 LYS HA 2.800 . 3.100 2.890 2.890 2.890 . 0 0 "[ ]" 1
149 1 7 LYS H 1 7 LYS QB 2.800 . 4.100 1.949 1.949 1.949 . 0 0 "[ ]" 1
150 1 7 LYS H 1 7 LYS QD 3.900 . 5.300 4.655 4.655 4.655 . 0 0 "[ ]" 1
151 1 7 LYS H 1 7 LYS QE 3.900 . 5.300 4.813 4.813 4.813 . 0 0 "[ ]" 1
152 1 7 LYS H 1 7 LYS HG2 3.900 . 4.300 3.607 3.607 3.607 . 0 0 "[ ]" 1
153 1 7 LYS H 1 7 LYS HG3 3.900 . 4.300 3.720 3.720 3.720 . 0 0 "[ ]" 1
154 1 7 LYS H 1 8 ALA H 2.800 . 3.100 2.663 2.663 2.663 . 0 0 "[ ]" 1
155 1 7 LYS H 1 9 ALA H 3.900 . 4.300 4.164 4.164 4.164 . 0 0 "[ ]" 1
156 1 7 LYS HA 1 8 ALA H 3.900 . 4.300 3.580 3.580 3.580 . 0 0 "[ ]" 1
157 1 7 LYS QB 1 8 ALA H 3.900 . 5.300 2.534 2.534 2.534 . 0 0 "[ ]" 1
158 1 7 LYS QD 1 8 ALA H 3.900 . 5.300 4.596 4.596 4.596 . 0 0 "[ ]" 1
159 1 7 LYS HG2 1 8 ALA H 5.000 . 5.500 4.806 4.806 4.806 . 0 0 "[ ]" 1
160 1 8 ALA H 1 8 ALA HA 2.800 . 3.100 2.858 2.858 2.858 . 0 0 "[ ]" 1
161 1 8 ALA H 1 8 ALA MB 2.800 . 4.100 2.091 2.091 2.091 . 0 0 "[ ]" 1
162 1 8 ALA H 1 9 ALA H 2.800 . 3.100 2.781 2.781 2.781 . 0 0 "[ ]" 1
163 1 8 ALA H 1 10 LYS H 5.000 . 5.500 4.211 4.211 4.211 . 0 0 "[ ]" 1
164 1 8 ALA H 1 12 LEU QD 5.000 . 7.900 5.455 5.455 5.455 . 0 0 "[ ]" 1
165 1 8 ALA HA 1 9 ALA H 3.900 . 4.300 3.586 3.586 3.586 . 0 0 "[ ]" 1
166 1 8 ALA HA 1 10 LYS H 5.000 . 5.500 4.490 4.490 4.490 . 0 0 "[ ]" 1
167 1 8 ALA HA 1 11 LYS H 3.900 . 4.300 3.615 3.615 3.615 . 0 0 "[ ]" 1
168 1 8 ALA HA 1 11 LYS QB 2.800 . 4.100 2.713 2.713 2.713 . 0 0 "[ ]" 1
169 1 8 ALA HA 1 12 LEU QD 3.900 . 6.700 4.217 4.217 4.217 . 0 0 "[ ]" 1
170 1 8 ALA MB 1 9 ALA H 2.800 . 4.100 2.414 2.414 2.414 . 0 0 "[ ]" 1
171 1 9 ALA H 1 9 ALA HA 2.800 . 3.100 2.848 2.848 2.848 . 0 0 "[ ]" 1
172 1 9 ALA H 1 9 ALA MB 2.800 . 4.100 2.154 2.154 2.154 . 0 0 "[ ]" 1
173 1 9 ALA H 1 10 LYS H 3.900 . 4.300 2.764 2.764 2.764 . 0 0 "[ ]" 1
174 1 9 ALA H 1 11 LYS H 5.000 . 5.500 4.382 4.382 4.382 . 0 0 "[ ]" 1
175 1 9 ALA HA 1 10 LYS H 3.900 . 4.300 3.573 3.573 3.573 . 0 0 "[ ]" 1
176 1 9 ALA HA 1 12 LEU H 3.900 . 4.300 3.588 3.588 3.588 . 0 0 "[ ]" 1
177 1 9 ALA HA 1 12 LEU QD 2.800 . 5.500 1.798 1.798 1.798 0.002 1 0 "[ ]" 1
178 1 9 ALA HA 1 12 LEU HG 3.900 . 4.300 3.715 3.715 3.715 . 0 0 "[ ]" 1
179 1 9 ALA MB 1 12 LEU QD 2.800 . 6.500 3.329 3.329 3.329 . 0 0 "[ ]" 1
180 1 10 LYS H 1 10 LYS HA 2.800 . 3.100 2.862 2.862 2.862 . 0 0 "[ ]" 1
181 1 10 LYS H 1 10 LYS QB 2.800 . 4.100 2.036 2.036 2.036 . 0 0 "[ ]" 1
182 1 10 LYS H 1 10 LYS QD 3.900 . 5.300 3.660 3.660 3.660 . 0 0 "[ ]" 1
183 1 10 LYS H 1 10 LYS QE 3.900 . 5.300 4.869 4.869 4.869 . 0 0 "[ ]" 1
184 1 10 LYS H 1 11 LYS H 2.800 . 3.100 2.774 2.774 2.774 . 0 0 "[ ]" 1
185 1 10 LYS H 1 12 LEU H 5.000 . 5.500 4.130 4.130 4.130 . 0 0 "[ ]" 1
186 1 10 LYS H 1 12 LEU QD 3.900 . 6.700 4.666 4.666 4.666 . 0 0 "[ ]" 1
187 1 10 LYS HA 1 11 LYS H 3.900 . 4.300 3.590 3.590 3.590 . 0 0 "[ ]" 1
188 1 10 LYS HA 1 13 ALA H 3.900 . 4.300 3.376 3.376 3.376 . 0 0 "[ ]" 1
189 1 10 LYS HA 1 13 ALA MB 2.800 . 4.100 2.580 2.580 2.580 . 0 0 "[ ]" 1
190 1 10 LYS HA 1 14 GLU H 3.900 . 4.300 4.295 4.295 4.295 . 0 0 "[ ]" 1
191 1 11 LYS H 1 11 LYS HA 2.800 . 3.100 2.841 2.841 2.841 . 0 0 "[ ]" 1
192 1 11 LYS H 1 11 LYS QB 2.800 . 4.100 2.140 2.140 2.140 . 0 0 "[ ]" 1
193 1 11 LYS H 1 12 LEU H 3.900 . 4.300 2.768 2.768 2.768 . 0 0 "[ ]" 1
194 1 11 LYS H 1 12 LEU QD 5.000 . 7.900 4.647 4.647 4.647 . 0 0 "[ ]" 1
195 1 11 LYS H 1 13 ALA H 5.000 . 5.500 4.206 4.206 4.206 . 0 0 "[ ]" 1
196 1 11 LYS HA 1 11 LYS QD 2.800 . 4.100 2.126 2.126 2.126 . 0 0 "[ ]" 1
197 1 11 LYS HA 1 11 LYS QE 3.900 . 5.300 4.064 4.064 4.064 . 0 0 "[ ]" 1
198 1 11 LYS HA 1 12 LEU H 3.900 . 4.300 3.564 3.564 3.564 . 0 0 "[ ]" 1
199 1 11 LYS HA 1 14 GLU QB 3.900 . 5.300 2.386 2.386 2.386 . 0 0 "[ ]" 1
200 1 11 LYS HA 1 14 GLU HG2 3.900 . 4.300 3.939 3.939 3.939 . 0 0 "[ ]" 1
201 1 11 LYS HA 1 14 GLU HG3 5.000 . 5.500 3.523 3.523 3.523 . 0 0 "[ ]" 1
202 1 11 LYS QB 1 12 LEU H 3.900 . 5.300 2.663 2.663 2.663 . 0 0 "[ ]" 1
203 1 11 LYS QB 1 12 LEU QD 5.000 . 8.900 3.793 3.793 3.793 . 0 0 "[ ]" 1
204 1 11 LYS QB 1 14 GLU HG2 5.000 . 6.500 5.729 5.729 5.729 . 0 0 "[ ]" 1
205 1 11 LYS QB 1 14 GLU HG3 5.000 . 6.500 5.508 5.508 5.508 . 0 0 "[ ]" 1
206 1 11 LYS QD 1 14 GLU HG2 5.000 . 6.500 5.195 5.195 5.195 . 0 0 "[ ]" 1
207 1 11 LYS QD 1 14 GLU HG3 5.000 . 6.500 4.283 4.283 4.283 . 0 0 "[ ]" 1
208 1 11 LYS QG 1 14 GLU HG2 5.000 . 6.500 5.647 5.647 5.647 . 0 0 "[ ]" 1
209 1 11 LYS QG 1 14 GLU HG3 5.000 . 6.500 4.808 4.808 4.808 . 0 0 "[ ]" 1
210 1 12 LEU H 1 12 LEU HA 2.800 . 3.100 2.877 2.877 2.877 . 0 0 "[ ]" 1
211 1 12 LEU H 1 12 LEU QB 2.800 . 4.100 2.267 2.267 2.267 . 0 0 "[ ]" 1
212 1 12 LEU H 1 12 LEU QD 3.900 . 6.700 3.014 3.014 3.014 . 0 0 "[ ]" 1
213 1 12 LEU H 1 12 LEU HG 3.900 . 4.300 2.243 2.243 2.243 . 0 0 "[ ]" 1
214 1 12 LEU H 1 13 ALA H 3.900 . 4.300 2.631 2.631 2.631 . 0 0 "[ ]" 1
215 1 12 LEU H 1 14 GLU H 5.000 . 5.500 3.889 3.889 3.889 . 0 0 "[ ]" 1
216 1 12 LEU HA 1 12 LEU QD 2.800 . 5.500 2.073 2.073 2.073 . 0 0 "[ ]" 1
217 1 12 LEU HA 1 12 LEU HG 2.800 . 3.100 2.715 2.715 2.715 . 0 0 "[ ]" 1
218 1 12 LEU HA 1 13 ALA H 3.900 . 4.300 3.553 3.553 3.553 . 0 0 "[ ]" 1
219 1 12 LEU HA 1 15 SER QB 2.800 . 4.100 3.012 3.012 3.012 . 0 0 "[ ]" 1
220 1 12 LEU QB 1 13 ALA H 3.900 . 5.300 2.561 2.561 2.561 . 0 0 "[ ]" 1
221 1 12 LEU QD 1 13 ALA H 3.900 . 6.700 4.039 4.039 4.039 . 0 0 "[ ]" 1
222 1 12 LEU QD 1 13 ALA HA 3.900 . 6.700 5.165 5.165 5.165 . 0 0 "[ ]" 1
223 1 12 LEU QD 1 14 GLU H 5.000 . 7.900 5.265 5.265 5.265 . 0 0 "[ ]" 1
224 1 12 LEU QD 1 15 SER HA 5.000 . 7.900 5.595 5.595 5.595 . 0 0 "[ ]" 1
225 1 12 LEU HG 1 13 ALA H 3.900 . 4.300 4.374 4.374 4.374 0.074 1 0 "[ ]" 1
226 1 13 ALA H 1 13 ALA HA 2.800 . 3.100 2.923 2.923 2.923 . 0 0 "[ ]" 1
227 1 13 ALA H 1 13 ALA MB 2.800 . 4.100 2.086 2.086 2.086 . 0 0 "[ ]" 1
228 1 13 ALA H 1 14 GLU H 5.000 . 5.500 2.450 2.450 2.450 . 0 0 "[ ]" 1
229 1 13 ALA MB 1 14 GLU H 2.800 . 4.100 2.791 2.791 2.791 . 0 0 "[ ]" 1
230 1 13 ALA MB 1 14 GLU HA 3.900 . 5.300 4.027 4.027 4.027 . 0 0 "[ ]" 1
231 1 13 ALA MB 1 14 GLU QB 3.900 . 6.300 4.264 4.264 4.264 . 0 0 "[ ]" 1
232 1 13 ALA MB 1 14 GLU HG2 3.900 . 5.300 2.809 2.809 2.809 . 0 0 "[ ]" 1
233 1 13 ALA MB 1 14 GLU HG3 3.900 . 5.300 4.175 4.175 4.175 . 0 0 "[ ]" 1
234 1 14 GLU H 1 14 GLU QB 2.800 . 4.100 2.409 2.409 2.409 . 0 0 "[ ]" 1
235 1 14 GLU H 1 14 GLU HG2 3.900 . 4.300 2.275 2.275 2.275 . 0 0 "[ ]" 1
236 1 14 GLU H 1 14 GLU HG3 3.900 . 4.300 3.428 3.428 3.428 . 0 0 "[ ]" 1
237 1 14 GLU H 1 15 SER H 5.000 . 5.500 2.788 2.788 2.788 . 0 0 "[ ]" 1
238 1 14 GLU HA 1 14 GLU HG2 2.800 . 3.100 2.881 2.881 2.881 . 0 0 "[ ]" 1
239 1 14 GLU HA 1 14 GLU HG3 3.900 . 4.300 3.812 3.812 3.812 . 0 0 "[ ]" 1
240 1 14 GLU HA 1 15 SER H 5.000 . 5.500 3.090 3.090 3.090 . 0 0 "[ ]" 1
241 1 14 GLU QB 1 15 SER H 5.000 . 6.500 3.704 3.704 3.704 . 0 0 "[ ]" 1
242 1 14 GLU QB 1 15 SER HA 5.000 . 6.500 4.275 4.275 4.275 . 0 0 "[ ]" 1
243 1 14 GLU HG2 1 15 SER H 5.000 . 5.500 4.585 4.585 4.585 . 0 0 "[ ]" 1
244 1 14 GLU HG3 1 15 SER H 5.000 . 5.500 5.675 5.675 5.675 0.175 1 0 "[ ]" 1
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