NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
403669 |
1wo9   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1wo9
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 290
_Distance_constraint_stats_list.Viol_count 56
_Distance_constraint_stats_list.Viol_total 5.885
_Distance_constraint_stats_list.Viol_max 0.729
_Distance_constraint_stats_list.Viol_rms 0.0635
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0203
_Distance_constraint_stats_list.Viol_average_violations_only 0.1051
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 GLY 0.000 0.000 . 0 "[ ]"
1 3 GLU 0.028 0.028 1 0 "[ ]"
1 4 CYS 0.079 0.079 1 0 "[ ]"
1 5 THR 0.244 0.127 1 0 "[ ]"
1 6 PRO 0.342 0.227 1 0 "[ ]"
1 7 GLY 0.347 0.152 1 0 "[ ]"
1 8 GLN 0.829 0.227 1 0 "[ ]"
1 9 THR 0.167 0.167 1 0 "[ ]"
1 10 LYS 0.113 0.076 1 0 "[ ]"
1 11 LYS 0.000 0.000 . 0 "[ ]"
1 12 GLN 0.165 0.109 1 0 "[ ]"
1 13 ASP 0.229 0.118 1 0 "[ ]"
1 14 CYS 0.198 0.118 1 0 "[ ]"
1 15 ASN 0.621 0.296 1 0 "[ ]"
1 16 THR 0.273 0.089 1 0 "[ ]"
1 17 CYS 0.136 0.062 1 0 "[ ]"
1 18 THR 0.054 0.037 1 0 "[ ]"
1 19 CYS 0.679 0.205 1 0 "[ ]"
1 20 THR 0.575 0.160 1 0 "[ ]"
1 21 PRO 0.069 0.069 1 0 "[ ]"
1 22 THR 0.185 0.145 1 0 "[ ]"
1 23 GLY 0.623 0.145 1 0 "[ ]"
1 24 ILE 0.831 0.277 1 0 "[ ]"
1 25 TRP 0.850 0.277 1 0 "[ ]"
1 26 GLY 0.259 0.114 1 0 "[ ]"
1 27 CYS 0.000 0.000 . 0 "[ ]"
1 28 THR 0.158 0.103 1 0 "[ ]"
1 29 ARG 0.783 0.729 1 1 [+]
1 30 LYS 0.765 0.729 1 1 [+]
1 31 ALA 0.177 0.140 1 0 "[ ]"
1 32 CYS 0.158 0.158 1 0 "[ ]"
1 33 ARG 0.000 0.000 . 0 "[ ]"
1 34 THR 0.000 0.000 . 0 "[ ]"
1 35 THR 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 2 GLY QA 1 3 GLU H 2.700 . 2.700 2.285 2.285 2.285 . 0 0 "[ ]" 1
2 1 2 GLY HA2 1 3 GLU H 2.900 . 2.900 2.572 2.572 2.572 . 0 0 "[ ]" 1
3 1 2 GLY HA3 1 3 GLU H 2.900 . 2.900 2.558 2.558 2.558 . 0 0 "[ ]" 1
4 1 3 GLU H 1 3 GLU HB2 3.300 . 3.300 2.064 2.064 2.064 . 0 0 "[ ]" 1
5 1 3 GLU H 1 3 GLU HB3 3.300 . 3.300 3.328 3.328 3.328 0.028 1 0 "[ ]" 1
6 1 3 GLU H 1 3 GLU HG2 4.000 . 4.000 3.589 3.589 3.589 . 0 0 "[ ]" 1
7 1 3 GLU H 1 3 GLU HG3 4.000 . 4.000 3.800 3.800 3.800 . 0 0 "[ ]" 1
8 1 3 GLU H 1 4 CYS H 2.900 . 2.900 2.681 2.681 2.681 . 0 0 "[ ]" 1
9 1 3 GLU HA 1 4 CYS H 3.600 . 3.600 3.561 3.561 3.561 . 0 0 "[ ]" 1
10 1 3 GLU QB 1 4 CYS H 3.400 . 3.400 2.685 2.685 2.685 . 0 0 "[ ]" 1
11 1 3 GLU QB 1 25 TRP H 7.900 . 7.900 4.481 4.481 4.481 . 0 0 "[ ]" 1
12 1 3 GLU QB 1 25 TRP HD1 5.600 . 5.600 4.386 4.386 4.386 . 0 0 "[ ]" 1
13 1 3 GLU QB 1 25 TRP HE1 7.500 . 7.500 6.437 6.437 6.437 . 0 0 "[ ]" 1
14 1 3 GLU HB2 1 4 CYS H 3.600 . 3.600 3.043 3.043 3.043 . 0 0 "[ ]" 1
15 1 3 GLU HB2 1 25 TRP HD1 6.200 . 6.200 6.108 6.108 6.108 . 0 0 "[ ]" 1
16 1 3 GLU HB3 1 4 CYS H 3.600 . 3.600 2.987 2.987 2.987 . 0 0 "[ ]" 1
17 1 3 GLU HB3 1 25 TRP HD1 6.200 . 6.200 4.496 4.496 4.496 . 0 0 "[ ]" 1
18 1 3 GLU QG 1 4 CYS H 7.900 . 7.900 4.461 4.461 4.461 . 0 0 "[ ]" 1
19 1 3 GLU QG 1 25 TRP HD1 6.900 . 6.900 6.175 6.175 6.175 . 0 0 "[ ]" 1
20 1 4 CYS CB 1 19 CYS SG 3.100 . 3.100 3.006 3.006 3.006 . 0 0 "[ ]" 1
21 1 4 CYS H 1 4 CYS HB2 4.000 . 4.000 3.904 3.904 3.904 . 0 0 "[ ]" 1
22 1 4 CYS H 1 4 CYS QB 3.800 . 3.800 3.019 3.019 3.019 . 0 0 "[ ]" 1
23 1 4 CYS H 1 4 CYS HB3 4.000 . 4.000 3.143 3.143 3.143 . 0 0 "[ ]" 1
24 1 4 CYS H 1 5 THR H 7.000 . 7.000 4.416 4.416 4.416 . 0 0 "[ ]" 1
25 1 4 CYS H 1 23 GLY HA2 4.600 . 4.600 2.237 2.237 2.237 . 0 0 "[ ]" 1
26 1 4 CYS H 1 23 GLY QA 4.300 . 4.300 2.216 2.216 2.216 . 0 0 "[ ]" 1
27 1 4 CYS H 1 23 GLY HA3 4.600 . 4.600 3.596 3.596 3.596 . 0 0 "[ ]" 1
28 1 4 CYS HA 1 5 THR H 2.500 . 2.500 2.480 2.480 2.480 . 0 0 "[ ]" 1
29 1 4 CYS QB 1 5 THR H 3.300 . 3.300 2.205 2.205 2.205 . 0 0 "[ ]" 1
30 1 4 CYS QB 1 22 THR H 6.800 . 6.800 6.224 6.224 6.224 . 0 0 "[ ]" 1
31 1 4 CYS QB 1 23 GLY H 6.000 . 6.000 5.284 5.284 5.284 . 0 0 "[ ]" 1
32 1 4 CYS QB 1 25 TRP HZ2 6.900 . 6.900 4.913 4.913 4.913 . 0 0 "[ ]" 1
33 1 4 CYS QB 1 25 TRP NE1 5.400 . 5.400 3.118 3.118 3.118 . 0 0 "[ ]" 1
34 1 4 CYS HB2 1 5 THR H 3.600 . 3.600 2.223 2.223 2.223 . 0 0 "[ ]" 1
35 1 4 CYS HB3 1 5 THR H 3.600 . 3.600 3.679 3.679 3.679 0.079 1 0 "[ ]" 1
36 1 4 CYS SG 1 19 CYS CB 3.100 . 3.100 3.084 3.084 3.084 . 0 0 "[ ]" 1
37 1 4 CYS SG 1 19 CYS SG 2.100 . 2.100 2.027 2.027 2.027 . 0 0 "[ ]" 1
38 1 5 THR H 1 5 THR HA 2.800 . 2.800 2.927 2.927 2.927 0.127 1 0 "[ ]" 1
39 1 5 THR H 1 5 THR HB 2.600 . 2.600 2.522 2.522 2.522 . 0 0 "[ ]" 1
40 1 5 THR H 1 8 GLN OE1 2.400 . 2.400 2.212 2.212 2.212 . 0 0 "[ ]" 1
41 1 5 THR HB 1 8 GLN H 4.500 . 4.500 4.537 4.537 4.537 0.037 1 0 "[ ]" 1
42 1 5 THR HB 1 8 GLN QG 5.600 . 5.600 3.171 3.171 3.171 . 0 0 "[ ]" 1
43 1 5 THR HG1 1 6 PRO QD 6.400 . 6.400 2.230 2.230 2.230 . 0 0 "[ ]" 1
44 1 5 THR HG1 1 8 GLN H 6.400 . 6.400 4.340 4.340 4.340 . 0 0 "[ ]" 1
45 1 6 PRO HA 1 7 GLY H 2.200 . 2.200 2.316 2.316 2.316 0.116 1 0 "[ ]" 1
46 1 6 PRO HA 1 8 GLN H 3.400 . 3.400 3.627 3.627 3.627 0.227 1 0 "[ ]" 1
47 1 6 PRO HA 1 19 CYS HB2 4.600 . 4.600 4.427 4.427 4.427 . 0 0 "[ ]" 1
48 1 6 PRO HA 1 19 CYS QB 4.300 . 4.300 2.925 2.925 2.925 . 0 0 "[ ]" 1
49 1 6 PRO HA 1 19 CYS HB3 4.600 . 4.600 2.968 2.968 2.968 . 0 0 "[ ]" 1
50 1 6 PRO HA 1 21 PRO QB 6.400 2.800 6.400 4.594 4.594 4.594 . 0 0 "[ ]" 1
51 1 6 PRO HA 1 21 PRO QG 6.600 2.800 6.600 4.349 4.349 4.349 . 0 0 "[ ]" 1
52 1 6 PRO QD 1 21 PRO QB 6.500 . 6.500 3.436 3.436 3.436 . 0 0 "[ ]" 1
53 1 7 GLY H 1 7 GLY HA2 2.900 . 2.900 2.829 2.829 2.829 . 0 0 "[ ]" 1
54 1 7 GLY H 1 7 GLY HA3 2.900 . 2.900 2.768 2.768 2.768 . 0 0 "[ ]" 1
55 1 7 GLY H 1 8 GLN H 3.300 . 3.300 1.648 1.648 1.648 0.152 1 0 "[ ]" 1
56 1 7 GLY H 1 18 THR HG1 5.600 . 5.600 4.323 4.323 4.323 . 0 0 "[ ]" 1
57 1 7 GLY H 1 19 CYS H 3.800 . 3.800 3.880 3.880 3.880 0.080 1 0 "[ ]" 1
58 1 7 GLY H 1 19 CYS HB2 4.700 . 4.700 4.168 4.168 4.168 . 0 0 "[ ]" 1
59 1 7 GLY H 1 19 CYS QB 4.000 . 4.000 2.512 2.512 2.512 . 0 0 "[ ]" 1
60 1 7 GLY H 1 19 CYS HB3 4.700 . 4.700 2.533 2.533 2.533 . 0 0 "[ ]" 1
61 1 7 GLY H 1 21 PRO QG 7.100 . 7.100 6.232 6.232 6.232 . 0 0 "[ ]" 1
62 1 8 GLN H 1 8 GLN HA 2.700 . 2.700 2.908 2.908 2.908 0.208 1 0 "[ ]" 1
63 1 8 GLN H 1 8 GLN QB 3.900 . 3.900 2.658 2.658 2.658 . 0 0 "[ ]" 1
64 1 8 GLN H 1 8 GLN HG2 4.000 . 4.000 3.997 3.997 3.997 . 0 0 "[ ]" 1
65 1 8 GLN H 1 8 GLN HG3 4.000 . 4.000 2.545 2.545 2.545 . 0 0 "[ ]" 1
66 1 8 GLN H 1 19 CYS H 3.800 . 3.800 3.066 3.066 3.066 . 0 0 "[ ]" 1
67 1 8 GLN H 1 19 CYS HB2 3.400 . 3.400 3.605 3.605 3.605 0.205 1 0 "[ ]" 1
68 1 8 GLN H 1 19 CYS HB3 3.400 . 3.400 2.228 2.228 2.228 . 0 0 "[ ]" 1
69 1 8 GLN HA 1 9 THR H 2.400 . 2.400 2.139 2.139 2.139 . 0 0 "[ ]" 1
70 1 8 GLN QB 1 9 THR H 4.200 . 4.200 3.174 3.174 3.174 . 0 0 "[ ]" 1
71 1 8 GLN QB 1 25 TRP HZ2 4.400 . 4.400 2.638 2.638 2.638 . 0 0 "[ ]" 1
72 1 8 GLN QG 1 25 TRP HZ2 5.500 . 5.500 4.791 4.791 4.791 . 0 0 "[ ]" 1
73 1 8 GLN O 1 19 CYS H 2.200 . 2.200 1.839 1.839 1.839 . 0 0 "[ ]" 1
74 1 8 GLN O 1 19 CYS N 3.200 . 3.200 2.670 2.670 2.670 . 0 0 "[ ]" 1
75 1 9 THR H 1 9 THR HB 3.500 . 3.500 3.667 3.667 3.667 0.167 1 0 "[ ]" 1
76 1 9 THR H 1 25 TRP HZ2 5.200 . 5.200 4.036 4.036 4.036 . 0 0 "[ ]" 1
77 1 9 THR HA 1 10 LYS H 2.400 . 2.400 2.260 2.260 2.260 . 0 0 "[ ]" 1
78 1 9 THR HA 1 18 THR HA 2.700 . 2.700 1.913 1.913 1.913 . 0 0 "[ ]" 1
79 1 9 THR HA 1 18 THR HG1 7.000 . 7.000 2.555 2.555 2.555 . 0 0 "[ ]" 1
80 1 9 THR HA 1 19 CYS H 3.400 . 3.400 3.338 3.338 3.338 . 0 0 "[ ]" 1
81 1 9 THR HA 1 25 TRP HZ2 3.200 . 3.200 3.165 3.165 3.165 . 0 0 "[ ]" 1
82 1 9 THR HA 1 25 TRP HZ3 4.700 . 4.700 3.917 3.917 3.917 . 0 0 "[ ]" 1
83 1 9 THR HB 1 10 LYS H 3.200 . 3.200 3.022 3.022 3.022 . 0 0 "[ ]" 1
84 1 9 THR HG1 1 10 LYS H 5.700 . 5.700 3.541 3.541 3.541 . 0 0 "[ ]" 1
85 1 9 THR HG1 1 18 THR HA 8.000 . 8.000 3.062 3.062 3.062 . 0 0 "[ ]" 1
86 1 9 THR HG1 1 19 CYS H 8.000 . 8.000 3.986 3.986 3.986 . 0 0 "[ ]" 1
87 1 9 THR HG1 1 25 TRP HZ2 8.000 . 8.000 4.635 4.635 4.635 . 0 0 "[ ]" 1
88 1 10 LYS H 1 10 LYS HA 2.900 . 2.900 2.937 2.937 2.937 0.037 1 0 "[ ]" 1
89 1 10 LYS H 1 10 LYS QB 3.900 . 3.900 2.884 2.884 2.884 . 0 0 "[ ]" 1
90 1 10 LYS H 1 10 LYS QD 4.700 . 4.700 3.819 3.819 3.819 . 0 0 "[ ]" 1
91 1 10 LYS H 1 17 CYS H 3.900 . 3.900 2.811 2.811 2.811 . 0 0 "[ ]" 1
92 1 10 LYS H 1 17 CYS QB 5.600 . 5.600 3.123 3.123 3.123 . 0 0 "[ ]" 1
93 1 10 LYS H 1 17 CYS O 2.200 . 2.200 1.847 1.847 1.847 . 0 0 "[ ]" 1
94 1 10 LYS H 1 18 THR HA 3.600 . 3.600 3.276 3.276 3.276 . 0 0 "[ ]" 1
95 1 10 LYS H 1 18 THR HG1 6.400 . 6.400 4.103 4.103 4.103 . 0 0 "[ ]" 1
96 1 10 LYS H 1 25 TRP HZ2 3.900 . 3.900 3.593 3.593 3.593 . 0 0 "[ ]" 1
97 1 10 LYS HA 1 11 LYS H 2.300 . 2.300 2.289 2.289 2.289 . 0 0 "[ ]" 1
98 1 10 LYS HA 1 25 TRP HE1 6.400 . 6.400 6.476 6.476 6.476 0.076 1 0 "[ ]" 1
99 1 10 LYS HA 1 25 TRP HH2 5.200 . 5.200 4.318 4.318 4.318 . 0 0 "[ ]" 1
100 1 10 LYS HA 1 25 TRP HZ2 4.900 . 4.900 4.465 4.465 4.465 . 0 0 "[ ]" 1
101 1 10 LYS QB 1 10 LYS NZ 4.100 . 4.100 2.527 2.527 2.527 . 0 0 "[ ]" 1
102 1 10 LYS QB 1 11 LYS H 4.400 . 4.400 2.800 2.800 2.800 . 0 0 "[ ]" 1
103 1 10 LYS QB 1 17 CYS QB 7.500 . 7.500 3.922 3.922 3.922 . 0 0 "[ ]" 1
104 1 10 LYS QB 1 25 TRP HD1 6.900 . 6.900 5.756 5.756 5.756 . 0 0 "[ ]" 1
105 1 10 LYS QB 1 25 TRP HH2 8.000 . 8.000 3.296 3.296 3.296 . 0 0 "[ ]" 1
106 1 10 LYS QB 1 25 TRP HZ2 6.100 . 6.100 2.915 2.915 2.915 . 0 0 "[ ]" 1
107 1 10 LYS QB 1 25 TRP NE1 6.600 . 6.600 4.143 4.143 4.143 . 0 0 "[ ]" 1
108 1 10 LYS QD 1 17 CYS H 7.900 . 7.900 5.025 5.025 5.025 . 0 0 "[ ]" 1
109 1 10 LYS QD 1 17 CYS QB 5.200 . 5.200 2.550 2.550 2.550 . 0 0 "[ ]" 1
110 1 10 LYS QD 1 25 TRP HH2 4.600 . 4.600 3.618 3.618 3.618 . 0 0 "[ ]" 1
111 1 10 LYS QD 1 25 TRP HZ2 4.500 . 4.500 3.582 3.582 3.582 . 0 0 "[ ]" 1
112 1 10 LYS QD 1 25 TRP NE1 7.600 . 7.600 3.429 3.429 3.429 . 0 0 "[ ]" 1
113 1 10 LYS HD2 1 25 TRP HZ2 5.100 . 5.100 3.744 3.744 3.744 . 0 0 "[ ]" 1
114 1 10 LYS HD3 1 25 TRP HZ2 5.100 . 5.100 4.565 4.565 4.565 . 0 0 "[ ]" 1
115 1 10 LYS QE 1 10 LYS QG 3.500 . 3.500 2.402 2.402 2.402 . 0 0 "[ ]" 1
116 1 10 LYS QE 1 25 TRP NE1 7.900 . 7.900 4.993 4.993 4.993 . 0 0 "[ ]" 1
117 1 10 LYS QG 1 10 LYS NZ 4.000 . 4.000 2.577 2.577 2.577 . 0 0 "[ ]" 1
118 1 10 LYS QG 1 11 LYS H 6.100 . 6.100 3.637 3.637 3.637 . 0 0 "[ ]" 1
119 1 10 LYS QG 1 17 CYS H 7.900 . 7.900 3.194 3.194 3.194 . 0 0 "[ ]" 1
120 1 10 LYS QG 1 17 CYS QB 5.500 . 5.500 1.837 1.837 1.837 . 0 0 "[ ]" 1
121 1 10 LYS QG 1 25 TRP HH2 6.400 . 6.400 2.792 2.792 2.792 . 0 0 "[ ]" 1
122 1 10 LYS QG 1 25 TRP HZ2 6.600 . 6.600 3.985 3.985 3.985 . 0 0 "[ ]" 1
123 1 10 LYS N 1 17 CYS O 3.200 . 3.200 2.736 2.736 2.736 . 0 0 "[ ]" 1
124 1 10 LYS O 1 17 CYS H 2.200 . 2.200 1.976 1.976 1.976 . 0 0 "[ ]" 1
125 1 10 LYS O 1 17 CYS N 3.200 . 3.200 2.844 2.844 2.844 . 0 0 "[ ]" 1
126 1 11 LYS H 1 11 LYS QE 5.800 . 5.800 3.397 3.397 3.397 . 0 0 "[ ]" 1
127 1 11 LYS HA 1 12 GLN H 2.200 . 2.200 2.137 2.137 2.137 . 0 0 "[ ]" 1
128 1 11 LYS QE 1 12 GLN H 6.500 . 6.500 5.479 5.479 5.479 . 0 0 "[ ]" 1
129 1 12 GLN H 1 12 GLN HG2 5.400 . 5.400 4.770 4.770 4.770 . 0 0 "[ ]" 1
130 1 12 GLN H 1 12 GLN QG 5.000 . 5.000 4.114 4.114 4.114 . 0 0 "[ ]" 1
131 1 12 GLN H 1 12 GLN HG3 5.400 . 5.400 4.494 4.494 4.494 . 0 0 "[ ]" 1
132 1 12 GLN H 1 13 ASP H 4.100 . 4.100 4.209 4.209 4.209 0.109 1 0 "[ ]" 1
133 1 12 GLN H 1 15 ASN O 2.500 . 2.500 2.557 2.557 2.557 0.057 1 0 "[ ]" 1
134 1 12 GLN H 1 17 CYS H 7.000 . 7.000 4.134 4.134 4.134 . 0 0 "[ ]" 1
135 1 12 GLN HA 1 13 ASP H 2.400 . 2.400 2.121 2.121 2.121 . 0 0 "[ ]" 1
136 1 12 GLN HG2 1 13 ASP H 7.000 . 7.000 4.635 4.635 4.635 . 0 0 "[ ]" 1
137 1 12 GLN HG3 1 13 ASP H 7.000 . 7.000 3.026 3.026 3.026 . 0 0 "[ ]" 1
138 1 12 GLN N 1 15 ASN O 3.500 . 3.500 3.302 3.302 3.302 . 0 0 "[ ]" 1
139 1 13 ASP H 1 13 ASP HA 2.800 . 2.800 2.277 2.277 2.277 . 0 0 "[ ]" 1
140 1 13 ASP H 1 13 ASP HB2 3.600 . 3.600 3.285 3.285 3.285 . 0 0 "[ ]" 1
141 1 13 ASP H 1 13 ASP QB 3.400 . 3.400 3.046 3.046 3.046 . 0 0 "[ ]" 1
142 1 13 ASP H 1 13 ASP HB3 3.600 . 3.600 3.603 3.603 3.603 0.003 1 0 "[ ]" 1
143 1 13 ASP H 1 14 CYS H 4.400 . 4.400 4.336 4.336 4.336 . 0 0 "[ ]" 1
144 1 13 ASP HA 1 14 CYS H 3.300 . 3.300 3.418 3.418 3.418 0.118 1 0 "[ ]" 1
145 1 13 ASP QB 1 14 CYS H 3.400 . 3.400 1.910 1.910 1.910 . 0 0 "[ ]" 1
146 1 14 CYS CB 1 32 CYS SG 3.100 . 3.100 3.002 3.002 3.002 . 0 0 "[ ]" 1
147 1 14 CYS H 1 14 CYS HA 2.900 . 2.900 2.927 2.927 2.927 0.027 1 0 "[ ]" 1
148 1 14 CYS H 1 14 CYS HB2 2.900 . 2.900 2.701 2.701 2.701 . 0 0 "[ ]" 1
149 1 14 CYS H 1 14 CYS HB3 2.900 . 2.900 2.916 2.916 2.916 0.016 1 0 "[ ]" 1
150 1 14 CYS H 1 32 CYS HB2 5.100 . 5.100 5.077 5.077 5.077 . 0 0 "[ ]" 1
151 1 14 CYS H 1 32 CYS QB 4.800 . 4.800 4.396 4.396 4.396 . 0 0 "[ ]" 1
152 1 14 CYS H 1 32 CYS HB3 5.100 . 5.100 4.816 4.816 4.816 . 0 0 "[ ]" 1
153 1 14 CYS HA 1 15 ASN H 3.400 . 3.400 3.438 3.438 3.438 0.038 1 0 "[ ]" 1
154 1 14 CYS SG 1 32 CYS CB 3.100 . 3.100 3.017 3.017 3.017 . 0 0 "[ ]" 1
155 1 14 CYS SG 1 32 CYS SG 2.100 . 2.100 2.025 2.025 2.025 . 0 0 "[ ]" 1
156 1 15 ASN H 1 15 ASN HB2 3.200 . 3.200 2.684 2.684 2.684 . 0 0 "[ ]" 1
157 1 15 ASN H 1 15 ASN HB3 3.200 . 3.200 3.496 3.496 3.496 0.296 1 0 "[ ]" 1
158 1 15 ASN HA 1 16 THR H 2.400 . 2.400 2.438 2.438 2.438 0.038 1 0 "[ ]" 1
159 1 15 ASN HB2 1 16 THR H 2.900 . 2.900 2.989 2.989 2.989 0.089 1 0 "[ ]" 1
160 1 15 ASN HB2 1 28 THR H 3.900 . 3.900 3.639 3.639 3.639 . 0 0 "[ ]" 1
161 1 15 ASN HB3 1 16 THR H 2.900 . 2.900 2.282 2.282 2.282 . 0 0 "[ ]" 1
162 1 15 ASN HB3 1 28 THR H 3.900 . 3.900 4.003 4.003 4.003 0.103 1 0 "[ ]" 1
163 1 15 ASN QD 1 29 ARG H 5.900 . 5.900 3.112 3.112 3.112 . 0 0 "[ ]" 1
164 1 15 ASN QD 1 30 LYS H 3.900 . 3.900 3.461 3.461 3.461 . 0 0 "[ ]" 1
165 1 15 ASN HD21 1 30 LYS H 4.100 . 4.100 4.017 4.017 4.017 . 0 0 "[ ]" 1
166 1 15 ASN HD22 1 30 LYS H 4.100 . 4.100 3.778 3.778 3.778 . 0 0 "[ ]" 1
167 1 16 THR H 1 16 THR HB 2.900 . 2.900 2.965 2.965 2.965 0.065 1 0 "[ ]" 1
168 1 16 THR H 1 17 CYS H 6.600 . 6.600 4.416 4.416 4.416 . 0 0 "[ ]" 1
169 1 16 THR HA 1 17 CYS H 2.200 . 2.200 2.218 2.218 2.218 0.018 1 0 "[ ]" 1
170 1 16 THR HB 1 17 CYS H 3.900 . 3.900 3.962 3.962 3.962 0.062 1 0 "[ ]" 1
171 1 17 CYS CB 1 27 CYS SG 3.100 . 3.100 3.025 3.025 3.025 . 0 0 "[ ]" 1
172 1 17 CYS H 1 17 CYS QB 3.600 . 3.600 3.051 3.051 3.051 . 0 0 "[ ]" 1
173 1 17 CYS H 1 18 THR HG1 5.500 . 5.500 4.304 4.304 4.304 . 0 0 "[ ]" 1
174 1 17 CYS HA 1 18 THR H 2.400 . 2.400 2.415 2.415 2.415 0.015 1 0 "[ ]" 1
175 1 17 CYS HA 1 25 TRP HZ3 5.200 . 5.200 3.427 3.427 3.427 . 0 0 "[ ]" 1
176 1 17 CYS HA 1 27 CYS HA 3.200 . 3.200 2.640 2.640 2.640 . 0 0 "[ ]" 1
177 1 17 CYS QB 1 18 THR H 4.200 . 4.200 2.818 2.818 2.818 . 0 0 "[ ]" 1
178 1 17 CYS QB 1 25 TRP HZ2 5.500 . 5.500 4.918 4.918 4.918 . 0 0 "[ ]" 1
179 1 17 CYS QB 1 25 TRP HZ3 3.800 . 3.800 1.759 1.759 1.759 0.041 1 0 "[ ]" 1
180 1 17 CYS QB 1 26 GLY H 6.600 . 6.600 4.124 4.124 4.124 . 0 0 "[ ]" 1
181 1 17 CYS SG 1 27 CYS CB 3.100 . 3.100 3.022 3.022 3.022 . 0 0 "[ ]" 1
182 1 17 CYS SG 1 27 CYS SG 2.100 . 2.100 2.026 2.026 2.026 . 0 0 "[ ]" 1
183 1 18 THR H 1 18 THR HB 3.400 . 3.400 3.228 3.228 3.228 . 0 0 "[ ]" 1
184 1 18 THR H 1 25 TRP HZ3 5.500 . 5.500 2.304 2.304 2.304 . 0 0 "[ ]" 1
185 1 18 THR H 1 26 GLY H 4.100 . 4.100 4.137 4.137 4.137 0.037 1 0 "[ ]" 1
186 1 18 THR H 1 26 GLY QA 5.500 . 5.500 4.699 4.699 4.699 . 0 0 "[ ]" 1
187 1 18 THR HA 1 19 CYS H 2.400 . 2.400 2.402 2.402 2.402 0.002 1 0 "[ ]" 1
188 1 18 THR HA 1 25 TRP HZ2 4.500 . 4.500 3.850 3.850 3.850 . 0 0 "[ ]" 1
189 1 18 THR HA 1 25 TRP HZ3 4.400 . 4.400 2.931 2.931 2.931 . 0 0 "[ ]" 1
190 1 18 THR HB 1 19 CYS H 3.900 . 3.900 3.334 3.334 3.334 . 0 0 "[ ]" 1
191 1 18 THR HG1 1 19 CYS H 4.300 . 4.300 2.710 2.710 2.710 . 0 0 "[ ]" 1
192 1 19 CYS H 1 19 CYS HB2 2.900 . 2.900 2.954 2.954 2.954 0.054 1 0 "[ ]" 1
193 1 19 CYS H 1 19 CYS QB 2.600 . 2.600 2.205 2.205 2.205 . 0 0 "[ ]" 1
194 1 19 CYS H 1 19 CYS HB3 2.900 . 2.900 2.276 2.276 2.276 . 0 0 "[ ]" 1
195 1 19 CYS H 1 25 TRP HZ2 3.300 . 3.300 3.418 3.418 3.418 0.118 1 0 "[ ]" 1
196 1 19 CYS HA 1 20 THR H 2.400 . 2.400 2.404 2.404 2.404 0.004 1 0 "[ ]" 1
197 1 19 CYS HA 1 25 TRP HA 3.200 . 3.200 2.448 2.448 2.448 . 0 0 "[ ]" 1
198 1 19 CYS HA 1 25 TRP HZ3 3.900 . 3.900 4.001 4.001 4.001 0.101 1 0 "[ ]" 1
199 1 19 CYS HA 1 26 GLY H 3.200 . 3.200 3.314 3.314 3.314 0.114 1 0 "[ ]" 1
200 1 19 CYS QB 1 20 THR H 5.100 . 5.100 3.615 3.615 3.615 . 0 0 "[ ]" 1
201 1 19 CYS QB 1 25 TRP HZ2 4.400 . 4.400 3.345 3.345 3.345 . 0 0 "[ ]" 1
202 1 19 CYS QB 1 25 TRP HZ3 6.700 . 6.700 4.955 4.955 4.955 . 0 0 "[ ]" 1
203 1 19 CYS HB2 1 25 TRP HZ2 4.600 . 4.600 3.528 3.528 3.528 . 0 0 "[ ]" 1
204 1 19 CYS HB3 1 25 TRP HZ2 4.600 . 4.600 4.151 4.151 4.151 . 0 0 "[ ]" 1
205 1 20 THR H 1 20 THR HB 3.900 . 3.900 3.678 3.678 3.678 . 0 0 "[ ]" 1
206 1 20 THR H 1 20 THR HG1 4.100 . 4.100 1.904 1.904 1.904 . 0 0 "[ ]" 1
207 1 20 THR H 1 22 THR H 7.000 . 7.000 4.105 4.105 4.105 . 0 0 "[ ]" 1
208 1 20 THR H 1 23 GLY H 3.900 . 3.900 3.971 3.971 3.971 0.071 1 0 "[ ]" 1
209 1 20 THR H 1 23 GLY HA2 6.400 . 6.400 5.128 5.128 5.128 . 0 0 "[ ]" 1
210 1 20 THR H 1 23 GLY QA 5.800 . 5.800 4.901 4.901 4.901 . 0 0 "[ ]" 1
211 1 20 THR H 1 23 GLY HA3 6.400 . 6.400 6.226 6.226 6.226 . 0 0 "[ ]" 1
212 1 20 THR H 1 24 ILE H 3.400 . 3.400 3.560 3.560 3.560 0.160 1 0 "[ ]" 1
213 1 20 THR H 1 24 ILE MD 5.000 . 5.000 4.231 4.231 4.231 . 0 0 "[ ]" 1
214 1 20 THR H 1 24 ILE O 2.200 . 2.200 2.335 2.335 2.335 0.135 1 0 "[ ]" 1
215 1 20 THR H 1 25 TRP HA 3.500 . 3.500 3.126 3.126 3.126 . 0 0 "[ ]" 1
216 1 20 THR HA 1 21 PRO HD2 3.200 . 3.200 2.960 2.960 2.960 . 0 0 "[ ]" 1
217 1 20 THR HA 1 21 PRO QD 2.900 . 2.900 1.939 1.939 1.939 . 0 0 "[ ]" 1
218 1 20 THR HA 1 21 PRO HD3 3.200 . 3.200 1.966 1.966 1.966 . 0 0 "[ ]" 1
219 1 20 THR HB 1 21 PRO HD2 3.500 . 3.500 2.400 2.400 2.400 . 0 0 "[ ]" 1
220 1 20 THR HB 1 21 PRO QD 3.100 . 3.100 2.312 2.312 2.312 . 0 0 "[ ]" 1
221 1 20 THR HB 1 21 PRO HD3 3.500 . 3.500 3.022 3.022 3.022 . 0 0 "[ ]" 1
222 1 20 THR HG1 1 22 THR H 6.000 . 6.000 3.330 3.330 3.330 . 0 0 "[ ]" 1
223 1 20 THR HG1 1 24 ILE H 6.000 . 6.000 2.080 2.080 2.080 . 0 0 "[ ]" 1
224 1 20 THR HG1 1 26 GLY H 5.000 . 5.000 2.982 2.982 2.982 . 0 0 "[ ]" 1
225 1 20 THR N 1 24 ILE O 3.200 . 3.200 3.195 3.195 3.195 . 0 0 "[ ]" 1
226 1 20 THR O 1 23 GLY H 2.200 . 2.200 2.321 2.321 2.321 0.121 1 0 "[ ]" 1
227 1 20 THR O 1 23 GLY N 3.200 . 3.200 3.283 3.283 3.283 0.083 1 0 "[ ]" 1
228 1 21 PRO HA 1 23 GLY H 3.900 . 3.900 3.969 3.969 3.969 0.069 1 0 "[ ]" 1
229 1 21 PRO QD 1 22 THR H 5.500 . 5.500 3.698 3.698 3.698 . 0 0 "[ ]" 1
230 1 22 THR H 1 22 THR HA 2.900 . 2.900 2.911 2.911 2.911 0.011 1 0 "[ ]" 1
231 1 22 THR H 1 22 THR HB 3.900 . 3.900 2.788 2.788 2.788 . 0 0 "[ ]" 1
232 1 22 THR H 1 22 THR HG1 4.400 . 4.400 3.046 3.046 3.046 . 0 0 "[ ]" 1
233 1 22 THR H 1 23 GLY H 2.700 . 2.700 1.655 1.655 1.655 0.145 1 0 "[ ]" 1
234 1 22 THR HA 1 23 GLY H 3.400 . 3.400 3.428 3.428 3.428 0.028 1 0 "[ ]" 1
235 1 22 THR HG1 1 23 GLY QA 6.000 . 6.000 3.662 3.662 3.662 . 0 0 "[ ]" 1
236 1 23 GLY H 1 23 GLY HA2 2.800 . 2.800 2.379 2.379 2.379 . 0 0 "[ ]" 1
237 1 23 GLY H 1 23 GLY QA 2.500 . 2.500 2.277 2.277 2.277 . 0 0 "[ ]" 1
238 1 23 GLY H 1 23 GLY HA3 2.800 . 2.800 2.905 2.905 2.905 0.105 1 0 "[ ]" 1
239 1 23 GLY H 1 24 ILE H 2.600 . 2.600 2.251 2.251 2.251 . 0 0 "[ ]" 1
240 1 23 GLY HA2 1 24 ILE H 3.500 . 3.500 3.293 3.293 3.293 . 0 0 "[ ]" 1
241 1 23 GLY HA3 1 24 ILE H 3.500 . 3.500 3.402 3.402 3.402 . 0 0 "[ ]" 1
242 1 24 ILE H 1 24 ILE HA 2.900 . 2.900 2.912 2.912 2.912 0.012 1 0 "[ ]" 1
243 1 24 ILE H 1 24 ILE HB 3.500 . 3.500 3.747 3.747 3.747 0.247 1 0 "[ ]" 1
244 1 24 ILE H 1 24 ILE MD 4.800 . 4.800 1.958 1.958 1.958 . 0 0 "[ ]" 1
245 1 24 ILE H 1 24 ILE QG 4.400 . 4.400 2.431 2.431 2.431 . 0 0 "[ ]" 1
246 1 24 ILE HA 1 25 TRP H 2.300 . 2.300 1.990 1.990 1.990 . 0 0 "[ ]" 1
247 1 24 ILE HB 1 25 TRP H 2.900 . 2.900 3.177 3.177 3.177 0.277 1 0 "[ ]" 1
248 1 24 ILE MD 1 25 TRP H 8.000 . 8.000 4.934 4.934 4.934 . 0 0 "[ ]" 1
249 1 24 ILE QG 1 25 TRP H 4.900 . 4.900 3.543 3.543 3.543 . 0 0 "[ ]" 1
250 1 25 TRP H 1 25 TRP HB2 3.200 . 3.200 2.137 2.137 2.137 . 0 0 "[ ]" 1
251 1 25 TRP H 1 25 TRP HB3 3.200 . 3.200 3.030 3.030 3.030 . 0 0 "[ ]" 1
252 1 25 TRP H 1 25 TRP HD1 4.400 . 4.400 4.528 4.528 4.528 0.128 1 0 "[ ]" 1
253 1 25 TRP HA 1 25 TRP HZ3 6.200 . 6.200 4.480 4.480 4.480 . 0 0 "[ ]" 1
254 1 25 TRP HA 1 26 GLY H 2.300 . 2.300 2.197 2.197 2.197 . 0 0 "[ ]" 1
255 1 25 TRP QB 1 26 GLY H 4.300 . 4.300 3.771 3.771 3.771 . 0 0 "[ ]" 1
256 1 25 TRP HB2 1 25 TRP HD1 3.500 . 3.500 2.555 2.555 2.555 . 0 0 "[ ]" 1
257 1 25 TRP HB2 1 26 GLY H 4.500 . 4.500 4.608 4.608 4.608 0.108 1 0 "[ ]" 1
258 1 25 TRP HB3 1 25 TRP HD1 3.500 . 3.500 3.470 3.470 3.470 . 0 0 "[ ]" 1
259 1 25 TRP HB3 1 26 GLY H 4.500 . 4.500 4.003 4.003 4.003 . 0 0 "[ ]" 1
260 1 25 TRP HZ3 1 26 GLY H 3.900 . 3.900 3.546 3.546 3.546 . 0 0 "[ ]" 1
261 1 26 GLY H 1 26 GLY QA 2.600 . 2.600 2.378 2.378 2.378 . 0 0 "[ ]" 1
262 1 26 GLY QA 1 27 CYS H 2.400 . 2.400 2.204 2.204 2.204 . 0 0 "[ ]" 1
263 1 26 GLY HA2 1 27 CYS H 2.800 . 2.800 2.315 2.315 2.315 . 0 0 "[ ]" 1
264 1 26 GLY HA3 1 27 CYS H 2.800 . 2.800 2.766 2.766 2.766 . 0 0 "[ ]" 1
265 1 27 CYS H 1 27 CYS HB2 3.200 . 3.200 2.942 2.942 2.942 . 0 0 "[ ]" 1
266 1 27 CYS H 1 27 CYS HB3 3.200 . 3.200 3.034 3.034 3.034 . 0 0 "[ ]" 1
267 1 27 CYS HA 1 28 THR H 2.600 . 2.600 2.536 2.536 2.536 . 0 0 "[ ]" 1
268 1 27 CYS QB 1 28 THR H 4.300 . 4.300 2.888 2.888 2.888 . 0 0 "[ ]" 1
269 1 27 CYS HB2 1 28 THR H 4.500 . 4.500 3.832 3.832 3.832 . 0 0 "[ ]" 1
270 1 27 CYS HB3 1 28 THR H 4.500 . 4.500 2.987 2.987 2.987 . 0 0 "[ ]" 1
271 1 28 THR H 1 28 THR HB 3.500 . 3.500 3.170 3.170 3.170 . 0 0 "[ ]" 1
272 1 28 THR H 1 28 THR HG1 3.800 . 3.800 1.889 1.889 1.889 . 0 0 "[ ]" 1
273 1 28 THR HA 1 29 ARG H 2.600 . 2.600 2.655 2.655 2.655 0.055 1 0 "[ ]" 1
274 1 28 THR HG1 1 29 ARG H 7.300 . 7.300 2.396 2.396 2.396 . 0 0 "[ ]" 1
275 1 29 ARG HA 1 30 LYS H 2.700 . 2.700 3.429 3.429 3.429 0.729 1 1 [+] 1
276 1 29 ARG QB 1 33 ARG QD 8.900 . 8.900 6.349 6.349 6.349 . 0 0 "[ ]" 1
277 1 30 LYS H 1 30 LYS HA 2.900 . 2.900 2.851 2.851 2.851 . 0 0 "[ ]" 1
278 1 30 LYS H 1 30 LYS QB 3.800 . 3.800 2.128 2.128 2.128 . 0 0 "[ ]" 1
279 1 30 LYS H 1 30 LYS QG 4.900 . 4.900 3.703 3.703 3.703 . 0 0 "[ ]" 1
280 1 30 LYS HA 1 31 ALA H 2.200 . 2.200 2.237 2.237 2.237 0.037 1 0 "[ ]" 1
281 1 30 LYS QB 1 31 ALA H 4.400 . 4.400 3.015 3.015 3.015 . 0 0 "[ ]" 1
282 1 30 LYS QG 1 31 ALA H 5.100 . 5.100 2.633 2.633 2.633 . 0 0 "[ ]" 1
283 1 31 ALA H 1 31 ALA HA 2.300 . 2.300 2.440 2.440 2.440 0.140 1 0 "[ ]" 1
284 1 32 CYS H 1 32 CYS HA 2.400 . 2.400 2.257 2.257 2.257 . 0 0 "[ ]" 1
285 1 32 CYS H 1 32 CYS HB2 3.200 . 3.200 2.835 2.835 2.835 . 0 0 "[ ]" 1
286 1 32 CYS H 1 32 CYS HB3 3.200 . 3.200 3.358 3.358 3.358 0.158 1 0 "[ ]" 1
287 1 33 ARG H 1 33 ARG QD 4.700 . 4.700 1.924 1.924 1.924 . 0 0 "[ ]" 1
288 1 34 THR H 1 34 THR HA 2.600 . 2.600 2.247 2.247 2.247 . 0 0 "[ ]" 1
289 1 34 THR H 1 34 THR HB 3.600 . 3.600 3.082 3.082 3.082 . 0 0 "[ ]" 1
290 1 35 THR H 1 35 THR HA 2.900 . 2.900 2.824 2.824 2.824 . 0 0 "[ ]" 1
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