NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
628717 |
5xok   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5xok
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 198
_Distance_constraint_stats_list.Viol_count 1103
_Distance_constraint_stats_list.Viol_total 2506.806
_Distance_constraint_stats_list.Viol_max 0.592
_Distance_constraint_stats_list.Viol_rms 0.0789
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0317
_Distance_constraint_stats_list.Viol_average_violations_only 0.1136
_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 4 LYS 0.112 0.054 19 0 "[ . 1 . 2]"
1 5 PRO 3.268 0.298 11 0 "[ . 1 . 2]"
1 6 VAL 4.069 0.438 14 0 "[ . 1 . 2]"
1 7 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 ILE 9.829 0.316 12 0 "[ . 1 . 2]"
1 9 ILE 13.411 0.568 16 3 "[ . -1 .+ *2]"
1 10 ALA 3.249 0.198 2 0 "[ . 1 . 2]"
1 11 CYS 5.994 0.286 8 0 "[ . 1 . 2]"
1 12 ASN 18.823 0.496 3 0 "[ . 1 . 2]"
1 13 ARG 1.437 0.075 20 0 "[ . 1 . 2]"
1 14 ARG 17.892 0.496 3 0 "[ . 1 . 2]"
1 15 THR 5.226 0.155 19 0 "[ . 1 . 2]"
1 16 GLY 2.867 0.354 15 0 "[ . 1 . 2]"
1 17 LYS 6.910 0.196 8 0 "[ . 1 . 2]"
1 18 CYS 9.918 0.568 16 3 "[ . -1 .+ *2]"
1 19 GLN 6.135 0.270 8 0 "[ . 1 . 2]"
1 20 ARG 3.927 0.298 11 0 "[ . 1 . 2]"
1 21 ALA 3.430 0.243 10 0 "[ . 1 . 2]"
2 4 LYS 0.050 0.046 6 0 "[ . 1 . 2]"
2 5 PRO 3.667 0.280 17 0 "[ . 1 . 2]"
2 6 VAL 4.372 0.417 16 0 "[ . 1 . 2]"
2 7 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
2 8 ILE 9.261 0.354 15 0 "[ . 1 . 2]"
2 9 ILE 12.745 0.570 14 1 "[ . 1 +. 2]"
2 10 ALA 3.139 0.232 6 0 "[ . 1 . 2]"
2 11 CYS 5.653 0.320 13 0 "[ . 1 . 2]"
2 12 ASN 18.376 0.592 15 3 "[ . 1 + * -]"
2 13 ARG 1.464 0.212 15 0 "[ . 1 . 2]"
2 14 ARG 18.503 0.592 15 3 "[ . 1 + * -]"
2 15 THR 5.849 0.495 18 0 "[ . 1 . 2]"
2 16 GLY 2.925 0.316 12 0 "[ . 1 . 2]"
2 17 LYS 6.206 0.219 18 0 "[ . 1 . 2]"
2 18 CYS 9.185 0.570 14 1 "[ . 1 +. 2]"
2 19 GLN 5.977 0.320 13 0 "[ . 1 . 2]"
2 20 ARG 4.083 0.280 17 0 "[ . 1 . 2]"
2 21 ALA 3.051 0.245 11 0 "[ . 1 . 2]"
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 4 LYS H 1 4 LYS HA . . 3.000 2.944 2.927 2.949 . 0 0 "[ . 1 . 2]" 1
2 1 4 LYS H 1 4 LYS QB . . 3.000 2.827 2.534 3.054 0.054 19 0 "[ . 1 . 2]" 1
3 1 4 LYS H 1 4 LYS QG . . 3.100 2.511 1.915 3.077 . 0 0 "[ . 1 . 2]" 1
4 1 4 LYS H 1 5 PRO QD . . 3.500 3.296 3.106 3.380 . 0 0 "[ . 1 . 2]" 1
5 1 5 PRO HA 1 5 PRO QD . . 3.400 3.381 3.381 3.382 . 0 0 "[ . 1 . 2]" 1
6 1 5 PRO HA 1 6 VAL H . . 3.700 3.494 3.369 3.572 . 0 0 "[ . 1 . 2]" 1
7 1 5 PRO QB 1 5 PRO QD . . 3.300 2.766 2.766 2.767 . 0 0 "[ . 1 . 2]" 1
8 1 5 PRO QD 1 20 ARG H . . 3.900 4.063 3.935 4.198 0.298 11 0 "[ . 1 . 2]" 1
9 1 6 VAL H 1 6 VAL HA . . 2.900 2.922 2.903 2.948 0.048 15 0 "[ . 1 . 2]" 1
10 1 6 VAL H 1 6 VAL HB . . 3.000 2.610 2.284 3.438 0.438 14 0 "[ . 1 . 2]" 1
11 1 6 VAL H 1 6 VAL QG . . 3.100 2.963 1.816 3.111 0.011 8 0 "[ . 1 . 2]" 1
12 1 6 VAL QG 2 12 ASN QD . . 5.100 5.253 5.022 5.349 0.249 11 0 "[ . 1 . 2]" 1
13 1 7 PRO HA 1 7 PRO QD . . 3.400 3.381 3.380 3.382 . 0 0 "[ . 1 . 2]" 1
14 1 7 PRO QB 1 7 PRO QD . . 3.300 2.766 2.766 2.767 . 0 0 "[ . 1 . 2]" 1
15 1 7 PRO QB 1 8 ILE H . . 3.000 2.714 2.620 2.877 . 0 0 "[ . 1 . 2]" 1
16 1 7 PRO QD 1 8 ILE H . . 3.400 2.759 2.676 2.814 . 0 0 "[ . 1 . 2]" 1
17 1 8 ILE H 1 8 ILE HA . . 2.700 2.843 2.821 2.867 0.167 15 0 "[ . 1 . 2]" 1
18 1 8 ILE H 1 8 ILE HB . . 3.600 3.613 3.604 3.632 0.032 15 0 "[ . 1 . 2]" 1
19 1 8 ILE H 1 8 ILE MD . . 3.600 3.392 1.773 3.739 0.139 15 0 "[ . 1 . 2]" 1
20 1 8 ILE H 1 8 ILE QG . . 3.100 2.007 1.849 3.118 0.018 10 0 "[ . 1 . 2]" 1
21 1 8 ILE H 1 8 ILE MG . . 3.200 2.410 1.814 2.550 . 0 0 "[ . 1 . 2]" 1
22 1 8 ILE HA 1 9 ILE H . . 2.500 2.208 2.144 2.568 0.068 10 0 "[ . 1 . 2]" 1
23 1 8 ILE MD 1 21 ALA H . . 3.000 3.170 3.030 3.243 0.243 10 0 "[ . 1 . 2]" 1
24 1 8 ILE MD 2 12 ASN QD . . 4.300 3.399 2.411 4.199 . 0 0 "[ . 1 . 2]" 1
25 1 8 ILE MD 2 13 ARG H . . 4.300 3.680 1.837 4.512 0.212 15 0 "[ . 1 . 2]" 1
26 1 8 ILE MD 2 15 THR H . . 6.100 5.395 4.291 5.840 . 0 0 "[ . 1 . 2]" 1
27 1 8 ILE MD 2 16 GLY H . . 4.700 4.829 4.753 5.016 0.316 12 0 "[ . 1 . 2]" 1
28 1 8 ILE MD 2 17 LYS H . . 5.100 4.227 3.698 5.288 0.188 12 0 "[ . 1 . 2]" 1
29 1 9 ILE H 1 9 ILE HA . . 2.900 2.923 2.899 2.948 0.048 12 0 "[ . 1 . 2]" 1
30 1 9 ILE H 1 9 ILE QG . . 3.400 2.706 2.548 3.307 . 0 0 "[ . 1 . 2]" 1
31 1 9 ILE H 1 9 ILE MG . . 3.200 2.150 1.942 2.587 . 0 0 "[ . 1 . 2]" 1
32 1 9 ILE H 1 10 ALA H . . 4.600 4.521 4.426 4.581 . 0 0 "[ . 1 . 2]" 1
33 1 9 ILE HA 1 10 ALA H . . 2.500 2.439 2.247 2.543 0.043 8 0 "[ . 1 . 2]" 1
34 1 9 ILE HB 1 10 ALA H . . 3.100 2.569 2.318 3.258 0.158 20 0 "[ . 1 . 2]" 1
35 1 9 ILE MD 1 10 ALA H . . 2.900 2.948 2.527 3.098 0.198 2 0 "[ . 1 . 2]" 1
36 1 9 ILE MD 1 18 CYS H . . 4.000 4.360 4.245 4.568 0.568 16 3 "[ . -1 .+ *2]" 1
37 1 9 ILE MD 1 19 GLN H . . 3.200 2.662 1.847 3.119 . 0 0 "[ . 1 . 2]" 1
38 1 9 ILE QG 1 10 ALA H . . 3.700 2.963 2.637 3.744 0.044 15 0 "[ . 1 . 2]" 1
39 1 9 ILE QG 1 19 GLN H . . 3.900 4.043 3.940 4.106 0.206 9 0 "[ . 1 . 2]" 1
40 1 10 ALA H 1 10 ALA HA . . 2.900 2.924 2.902 2.949 0.049 15 0 "[ . 1 . 2]" 1
41 1 10 ALA H 1 10 ALA MB . . 3.000 2.623 2.413 2.722 . 0 0 "[ . 1 . 2]" 1
42 1 10 ALA H 1 19 GLN QG . . 3.900 3.510 3.144 3.885 . 0 0 "[ . 1 . 2]" 1
43 1 10 ALA HA 1 11 CYS H . . 2.500 2.156 2.149 2.161 . 0 0 "[ . 1 . 2]" 1
44 1 11 CYS H 1 11 CYS HA . . 2.900 2.921 2.914 2.936 0.036 9 0 "[ . 1 . 2]" 1
45 1 11 CYS H 1 11 CYS QB . . 3.100 2.467 2.384 2.542 . 0 0 "[ . 1 . 2]" 1
46 1 11 CYS HA 1 12 ASN H . . 3.300 2.339 2.141 2.565 . 0 0 "[ . 1 . 2]" 1
47 1 11 CYS HA 1 17 LYS H . . 5.100 4.832 4.623 5.125 0.025 20 0 "[ . 1 . 2]" 1
48 1 11 CYS HA 1 19 GLN H . . 3.400 3.534 3.313 3.670 0.270 8 0 "[ . 1 . 2]" 1
49 1 11 CYS QB 1 12 ASN QD . . 3.500 3.638 3.534 3.786 0.286 8 0 "[ . 1 . 2]" 1
50 1 12 ASN HA 1 13 ARG H . . 2.500 2.396 2.301 2.454 . 0 0 "[ . 1 . 2]" 1
51 1 12 ASN HA 1 14 ARG H . . 4.600 5.076 5.019 5.096 0.496 3 0 "[ . 1 . 2]" 1
52 1 12 ASN QB 1 13 ARG H . . 3.700 2.593 2.485 2.770 . 0 0 "[ . 1 . 2]" 1
53 1 12 ASN QB 1 17 LYS H . . 5.000 5.128 5.075 5.196 0.196 8 0 "[ . 1 . 2]" 1
54 1 12 ASN QD 1 14 ARG QB . . 3.600 2.064 1.868 2.828 . 0 0 "[ . 1 . 2]" 1
55 1 12 ASN QD 1 15 THR MG . . 3.900 3.884 3.494 3.973 0.073 3 0 "[ . 1 . 2]" 1
56 1 12 ASN QD 2 6 VAL QG . . 5.100 5.240 4.411 5.399 0.299 13 0 "[ . 1 . 2]" 1
57 1 12 ASN QD 2 8 ILE MD . . 4.300 3.339 3.149 3.607 . 0 0 "[ . 1 . 2]" 1
58 1 13 ARG H 1 13 ARG QB . . 3.000 2.694 2.165 2.806 . 0 0 "[ . 1 . 2]" 1
59 1 13 ARG H 1 13 ARG QG . . 3.300 2.192 1.914 3.369 0.069 13 0 "[ . 1 . 2]" 1
60 1 13 ARG H 1 14 ARG H . . 3.800 3.866 3.839 3.875 0.075 20 0 "[ . 1 . 2]" 1
61 1 13 ARG H 2 8 ILE MD . . 4.300 3.488 1.839 4.056 . 0 0 "[ . 1 . 2]" 1
62 1 13 ARG HA 1 14 ARG H . . 2.900 2.345 2.340 2.360 . 0 0 "[ . 1 . 2]" 1
63 1 14 ARG H 1 14 ARG QB . . 3.000 2.510 2.466 2.530 . 0 0 "[ . 1 . 2]" 1
64 1 14 ARG H 1 14 ARG QG . . 3.300 3.470 3.382 3.712 0.412 15 0 "[ . 1 . 2]" 1
65 1 14 ARG H 1 15 THR H . . 4.300 2.510 1.928 2.744 . 0 0 "[ . 1 . 2]" 1
66 1 14 ARG H 1 15 THR MG . . 5.000 4.472 4.005 4.599 . 0 0 "[ . 1 . 2]" 1
67 1 14 ARG H 1 16 GLY H . . 4.600 2.982 2.844 3.319 . 0 0 "[ . 1 . 2]" 1
68 1 14 ARG HA 1 15 THR H . . 3.400 3.545 3.537 3.552 0.152 19 0 "[ . 1 . 2]" 1
69 1 14 ARG QB 1 15 THR H . . 2.900 2.266 2.003 2.930 0.030 13 0 "[ . 1 . 2]" 1
70 1 14 ARG QG 1 15 THR H . . 3.900 3.572 2.321 4.000 0.100 15 0 "[ . 1 . 2]" 1
71 1 15 THR H 1 15 THR MG . . 3.200 2.259 2.045 2.675 . 0 0 "[ . 1 . 2]" 1
72 1 15 THR H 1 16 GLY H . . 4.200 1.783 1.633 1.855 . 0 0 "[ . 1 . 2]" 1
73 1 15 THR H 1 16 GLY QA . . 5.100 3.795 3.585 3.927 . 0 0 "[ . 1 . 2]" 1
74 1 15 THR H 1 17 LYS H . . 4.600 3.519 3.258 3.793 . 0 0 "[ . 1 . 2]" 1
75 1 15 THR H 1 17 LYS QG . . 4.300 4.182 3.926 4.455 0.155 19 0 "[ . 1 . 2]" 1
76 1 15 THR H 2 8 ILE MD . . 6.100 5.393 4.018 5.800 . 0 0 "[ . 1 . 2]" 1
77 1 15 THR HA 1 16 GLY H . . 3.400 3.254 3.110 3.477 0.077 13 0 "[ . 1 . 2]" 1
78 1 15 THR MG 1 16 GLY H . . 4.100 2.769 2.066 3.188 . 0 0 "[ . 1 . 2]" 1
79 1 15 THR MG 1 17 LYS H . . 4.000 3.915 3.653 4.027 0.027 9 0 "[ . 1 . 2]" 1
80 1 16 GLY H 1 17 LYS H . . 3.700 2.428 2.273 2.567 . 0 0 "[ . 1 . 2]" 1
81 1 16 GLY H 1 17 LYS QB . . 4.800 3.848 3.575 4.042 . 0 0 "[ . 1 . 2]" 1
82 1 16 GLY H 1 17 LYS QG . . 4.800 4.074 3.400 4.417 . 0 0 "[ . 1 . 2]" 1
83 1 16 GLY H 2 8 ILE MD . . 4.700 4.827 4.722 5.054 0.354 15 0 "[ . 1 . 2]" 1
84 1 16 GLY QA 1 17 LYS H . . 2.800 2.515 2.452 2.606 . 0 0 "[ . 1 . 2]" 1
85 1 17 LYS H 1 17 LYS QB . . 3.200 2.680 2.336 3.061 . 0 0 "[ . 1 . 2]" 1
86 1 17 LYS H 1 17 LYS QG . . 3.400 3.108 2.683 3.508 0.108 20 0 "[ . 1 . 2]" 1
87 1 17 LYS H 1 18 CYS H . . 4.400 4.394 4.296 4.500 0.100 19 0 "[ . 1 . 2]" 1
88 1 17 LYS H 2 8 ILE MD . . 5.100 4.216 3.800 5.272 0.172 12 0 "[ . 1 . 2]" 1
89 1 17 LYS HA 1 18 CYS H . . 2.800 2.243 2.214 2.321 . 0 0 "[ . 1 . 2]" 1
90 1 17 LYS QB 1 18 CYS H . . 3.000 2.926 2.675 3.062 0.062 8 0 "[ . 1 . 2]" 1
91 1 17 LYS QG 1 18 CYS H . . 3.300 3.382 3.306 3.494 0.194 17 0 "[ . 1 . 2]" 1
92 1 18 CYS H 1 18 CYS QB . . 2.900 2.791 2.492 2.902 0.002 18 0 "[ . 1 . 2]" 1
93 1 18 CYS HA 1 19 GLN H . . 3.200 2.543 2.199 2.679 . 0 0 "[ . 1 . 2]" 1
94 1 18 CYS QB 1 19 GLN H . . 3.400 2.318 2.090 2.987 . 0 0 "[ . 1 . 2]" 1
95 1 18 CYS QB 1 19 GLN QE . . 3.800 3.741 3.535 3.864 0.064 15 0 "[ . 1 . 2]" 1
96 1 19 GLN H 1 19 GLN HA . . 3.000 2.836 2.806 2.862 . 0 0 "[ . 1 . 2]" 1
97 1 19 GLN H 1 19 GLN QB . . 3.500 3.265 3.148 3.315 . 0 0 "[ . 1 . 2]" 1
98 1 19 GLN H 1 19 GLN QG . . 3.300 2.758 2.532 2.902 . 0 0 "[ . 1 . 2]" 1
99 1 19 GLN QB 1 20 ARG H . . 3.400 2.030 1.777 2.744 . 0 0 "[ . 1 . 2]" 1
100 1 19 GLN QG 1 20 ARG H . . 3.400 2.908 2.347 3.601 0.201 4 0 "[ . 1 . 2]" 1
101 1 20 ARG H 1 20 ARG HA . . 2.900 2.905 2.884 2.947 0.047 4 0 "[ . 1 . 2]" 1
102 1 20 ARG H 1 20 ARG QB . . 3.100 2.499 2.300 2.749 . 0 0 "[ . 1 . 2]" 1
103 1 20 ARG H 1 20 ARG QG . . 3.200 2.695 1.923 3.243 0.043 3 0 "[ . 1 . 2]" 1
104 1 21 ALA H 1 21 ALA HA . . 2.900 2.524 2.276 2.927 0.027 15 0 "[ . 1 . 2]" 1
105 1 21 ALA H 1 21 ALA MB . . 3.000 2.526 2.034 2.925 . 0 0 "[ . 1 . 2]" 1
106 2 4 LYS H 2 4 LYS HA . . 3.000 2.941 2.909 2.948 . 0 0 "[ . 1 . 2]" 1
107 2 4 LYS H 2 4 LYS QB . . 3.000 2.789 2.479 3.046 0.046 6 0 "[ . 1 . 2]" 1
108 2 4 LYS H 2 4 LYS QG . . 3.100 2.603 1.933 3.064 . 0 0 "[ . 1 . 2]" 1
109 2 4 LYS H 2 5 PRO QD . . 3.500 3.280 3.019 3.380 . 0 0 "[ . 1 . 2]" 1
110 2 5 PRO HA 2 5 PRO QD . . 3.400 3.381 3.381 3.382 . 0 0 "[ . 1 . 2]" 1
111 2 5 PRO HA 2 6 VAL H . . 3.700 3.496 3.361 3.571 . 0 0 "[ . 1 . 2]" 1
112 2 5 PRO QB 2 5 PRO QD . . 3.300 2.766 2.766 2.767 . 0 0 "[ . 1 . 2]" 1
113 2 5 PRO QD 2 20 ARG H . . 3.900 4.083 3.940 4.180 0.280 17 0 "[ . 1 . 2]" 1
114 2 6 VAL H 2 6 VAL HA . . 2.900 2.921 2.902 2.946 0.046 16 0 "[ . 1 . 2]" 1
115 2 6 VAL H 2 6 VAL HB . . 3.000 2.597 2.280 3.417 0.417 16 0 "[ . 1 . 2]" 1
116 2 6 VAL H 2 6 VAL QG . . 3.100 2.953 1.834 3.110 0.010 2 0 "[ . 1 . 2]" 1
117 2 7 PRO HA 2 7 PRO QD . . 3.400 3.381 3.381 3.382 . 0 0 "[ . 1 . 2]" 1
118 2 7 PRO QB 2 7 PRO QD . . 3.300 2.766 2.766 2.767 . 0 0 "[ . 1 . 2]" 1
119 2 7 PRO QB 2 8 ILE H . . 3.000 2.720 2.630 2.973 . 0 0 "[ . 1 . 2]" 1
120 2 7 PRO QD 2 8 ILE H . . 3.400 2.757 2.639 2.809 . 0 0 "[ . 1 . 2]" 1
121 2 8 ILE H 2 8 ILE HA . . 2.700 2.848 2.819 2.902 0.202 13 0 "[ . 1 . 2]" 1
122 2 8 ILE H 2 8 ILE HB . . 3.600 3.615 3.600 3.636 0.036 13 0 "[ . 1 . 2]" 1
123 2 8 ILE H 2 8 ILE MD . . 3.600 3.552 3.404 3.680 0.080 12 0 "[ . 1 . 2]" 1
124 2 8 ILE H 2 8 ILE QG . . 3.100 1.883 1.784 2.058 . 0 0 "[ . 1 . 2]" 1
125 2 8 ILE H 2 8 ILE MG . . 3.200 2.408 2.248 2.601 . 0 0 "[ . 1 . 2]" 1
126 2 8 ILE HA 2 9 ILE H . . 2.500 2.155 2.142 2.236 . 0 0 "[ . 1 . 2]" 1
127 2 8 ILE MD 2 21 ALA H . . 3.000 3.153 3.025 3.245 0.245 11 0 "[ . 1 . 2]" 1
128 2 9 ILE H 2 9 ILE HA . . 2.900 2.918 2.899 2.946 0.046 15 0 "[ . 1 . 2]" 1
129 2 9 ILE H 2 9 ILE QG . . 3.400 2.685 2.568 3.045 . 0 0 "[ . 1 . 2]" 1
130 2 9 ILE H 2 9 ILE MG . . 3.200 2.084 1.851 2.793 . 0 0 "[ . 1 . 2]" 1
131 2 9 ILE H 2 10 ALA H . . 4.600 4.536 4.432 4.576 . 0 0 "[ . 1 . 2]" 1
132 2 9 ILE HA 2 10 ALA H . . 2.500 2.429 2.243 2.536 0.036 17 0 "[ . 1 . 2]" 1
133 2 9 ILE HB 2 10 ALA H . . 3.100 2.586 2.259 3.133 0.033 19 0 "[ . 1 . 2]" 1
134 2 9 ILE MD 2 10 ALA H . . 2.900 2.892 2.221 3.132 0.232 6 0 "[ . 1 . 2]" 1
135 2 9 ILE MD 2 18 CYS H . . 4.000 4.335 4.242 4.570 0.570 14 1 "[ . 1 +. 2]" 1
136 2 9 ILE MD 2 19 GLN H . . 3.200 2.591 1.857 3.196 . 0 0 "[ . 1 . 2]" 1
137 2 9 ILE QG 2 10 ALA H . . 3.700 3.040 2.695 3.739 0.039 18 0 "[ . 1 . 2]" 1
138 2 9 ILE QG 2 19 GLN H . . 3.900 4.052 3.999 4.094 0.194 14 0 "[ . 1 . 2]" 1
139 2 10 ALA H 2 10 ALA HA . . 2.900 2.925 2.904 2.948 0.048 18 0 "[ . 1 . 2]" 1
140 2 10 ALA H 2 10 ALA MB . . 3.000 2.604 2.412 2.730 . 0 0 "[ . 1 . 2]" 1
141 2 10 ALA H 2 19 GLN QG . . 3.900 3.537 3.329 3.891 . 0 0 "[ . 1 . 2]" 1
142 2 10 ALA HA 2 11 CYS H . . 2.500 2.156 2.147 2.166 . 0 0 "[ . 1 . 2]" 1
143 2 11 CYS H 2 11 CYS HA . . 2.900 2.921 2.916 2.931 0.031 11 0 "[ . 1 . 2]" 1
144 2 11 CYS H 2 11 CYS QB . . 3.100 2.469 2.383 2.566 . 0 0 "[ . 1 . 2]" 1
145 2 11 CYS HA 2 12 ASN H . . 3.300 2.398 2.142 2.647 . 0 0 "[ . 1 . 2]" 1
146 2 11 CYS HA 2 17 LYS H . . 5.100 4.829 4.540 5.126 0.026 15 0 "[ . 1 . 2]" 1
147 2 11 CYS HA 2 19 GLN H . . 3.400 3.509 3.180 3.720 0.320 13 0 "[ . 1 . 2]" 1
148 2 11 CYS QB 2 12 ASN QD . . 3.500 3.627 3.425 3.781 0.281 12 0 "[ . 1 . 2]" 1
149 2 12 ASN HA 2 13 ARG H . . 2.500 2.406 2.318 2.503 0.003 15 0 "[ . 1 . 2]" 1
150 2 12 ASN HA 2 14 ARG H . . 4.600 5.083 5.009 5.192 0.592 15 3 "[ . 1 + * -]" 1
151 2 12 ASN QB 2 13 ARG H . . 3.700 2.584 2.455 2.735 . 0 0 "[ . 1 . 2]" 1
152 2 12 ASN QB 2 17 LYS H . . 5.000 5.132 5.010 5.199 0.199 18 0 "[ . 1 . 2]" 1
153 2 12 ASN QD 2 14 ARG QB . . 3.600 2.076 1.889 3.266 . 0 0 "[ . 1 . 2]" 1
154 2 12 ASN QD 2 15 THR MG . . 3.900 3.891 3.753 3.959 0.059 18 0 "[ . 1 . 2]" 1
155 2 13 ARG H 2 13 ARG QB . . 3.000 2.698 2.178 2.849 . 0 0 "[ . 1 . 2]" 1
156 2 13 ARG H 2 13 ARG QG . . 3.300 2.217 1.904 3.318 0.018 2 0 "[ . 1 . 2]" 1
157 2 13 ARG H 2 14 ARG H . . 3.800 3.859 3.758 3.877 0.077 8 0 "[ . 1 . 2]" 1
158 2 13 ARG HA 2 14 ARG H . . 2.900 2.346 2.338 2.365 . 0 0 "[ . 1 . 2]" 1
159 2 14 ARG H 2 14 ARG QB . . 3.000 2.533 2.453 2.983 . 0 0 "[ . 1 . 2]" 1
160 2 14 ARG H 2 14 ARG QG . . 3.300 3.412 2.212 3.665 0.365 12 0 "[ . 1 . 2]" 1
161 2 14 ARG H 2 15 THR H . . 4.300 2.527 1.910 2.798 . 0 0 "[ . 1 . 2]" 1
162 2 14 ARG H 2 15 THR MG . . 5.000 4.497 4.253 4.601 . 0 0 "[ . 1 . 2]" 1
163 2 14 ARG H 2 16 GLY H . . 4.600 3.010 2.857 3.365 . 0 0 "[ . 1 . 2]" 1
164 2 14 ARG HA 2 15 THR H . . 3.400 3.542 3.531 3.548 0.148 1 0 "[ . 1 . 2]" 1
165 2 14 ARG QB 2 15 THR H . . 2.900 2.287 1.990 3.395 0.495 18 0 "[ . 1 . 2]" 1
166 2 14 ARG QG 2 15 THR H . . 3.900 3.534 1.761 4.010 0.110 7 0 "[ . 1 . 2]" 1
167 2 15 THR H 2 15 THR MG . . 3.200 2.278 2.003 2.788 . 0 0 "[ . 1 . 2]" 1
168 2 15 THR H 2 16 GLY H . . 4.200 1.773 1.637 1.870 . 0 0 "[ . 1 . 2]" 1
169 2 15 THR H 2 16 GLY QA . . 5.100 3.797 3.586 3.959 . 0 0 "[ . 1 . 2]" 1
170 2 15 THR H 2 17 LYS H . . 4.600 3.626 3.474 4.024 . 0 0 "[ . 1 . 2]" 1
171 2 15 THR H 2 17 LYS QG . . 4.300 4.142 3.902 4.460 0.160 18 0 "[ . 1 . 2]" 1
172 2 15 THR HA 2 16 GLY H . . 3.400 3.282 3.166 3.472 0.072 6 0 "[ . 1 . 2]" 1
173 2 15 THR MG 2 16 GLY H . . 4.100 2.679 2.050 3.024 . 0 0 "[ . 1 . 2]" 1
174 2 15 THR MG 2 17 LYS H . . 4.000 3.942 3.670 4.071 0.071 19 0 "[ . 1 . 2]" 1
175 2 16 GLY H 2 17 LYS H . . 3.700 2.479 2.346 2.645 . 0 0 "[ . 1 . 2]" 1
176 2 16 GLY H 2 17 LYS QB . . 4.800 3.851 3.567 4.054 . 0 0 "[ . 1 . 2]" 1
177 2 16 GLY H 2 17 LYS QG . . 4.800 4.006 3.496 4.298 . 0 0 "[ . 1 . 2]" 1
178 2 16 GLY QA 2 17 LYS H . . 2.800 2.482 2.376 2.528 . 0 0 "[ . 1 . 2]" 1
179 2 17 LYS H 2 17 LYS QB . . 3.200 2.721 2.334 2.949 . 0 0 "[ . 1 . 2]" 1
180 2 17 LYS H 2 17 LYS QG . . 3.400 2.993 2.721 3.468 0.068 14 0 "[ . 1 . 2]" 1
181 2 17 LYS H 2 18 CYS H . . 4.400 4.385 4.293 4.510 0.110 19 0 "[ . 1 . 2]" 1
182 2 17 LYS HA 2 18 CYS H . . 2.800 2.244 2.210 2.313 . 0 0 "[ . 1 . 2]" 1
183 2 17 LYS QB 2 18 CYS H . . 3.000 2.940 2.663 3.077 0.077 13 0 "[ . 1 . 2]" 1
184 2 17 LYS QG 2 18 CYS H . . 3.300 3.341 2.982 3.519 0.219 18 0 "[ . 1 . 2]" 1
185 2 18 CYS H 2 18 CYS QB . . 2.900 2.765 2.539 2.866 . 0 0 "[ . 1 . 2]" 1
186 2 18 CYS HA 2 19 GLN H . . 3.200 2.496 2.180 2.679 . 0 0 "[ . 1 . 2]" 1
187 2 18 CYS QB 2 19 GLN H . . 3.400 2.421 2.077 3.079 . 0 0 "[ . 1 . 2]" 1
188 2 18 CYS QB 2 19 GLN QE . . 3.800 3.704 3.296 3.938 0.138 15 0 "[ . 1 . 2]" 1
189 2 19 GLN H 2 19 GLN HA . . 3.000 2.839 2.800 2.907 . 0 0 "[ . 1 . 2]" 1
190 2 19 GLN H 2 19 GLN QB . . 3.500 3.270 3.117 3.314 . 0 0 "[ . 1 . 2]" 1
191 2 19 GLN H 2 19 GLN QG . . 3.300 2.746 2.414 3.149 . 0 0 "[ . 1 . 2]" 1
192 2 19 GLN QB 2 20 ARG H . . 3.400 2.016 1.865 2.484 . 0 0 "[ . 1 . 2]" 1
193 2 19 GLN QG 2 20 ARG H . . 3.400 2.892 2.341 3.456 0.056 12 0 "[ . 1 . 2]" 1
194 2 20 ARG H 2 20 ARG HA . . 2.900 2.900 2.885 2.944 0.044 15 0 "[ . 1 . 2]" 1
195 2 20 ARG H 2 20 ARG QB . . 3.100 2.563 2.298 3.139 0.039 15 0 "[ . 1 . 2]" 1
196 2 20 ARG H 2 20 ARG QG . . 3.200 2.544 1.910 3.241 0.041 2 0 "[ . 1 . 2]" 1
197 2 21 ALA H 2 21 ALA HA . . 2.900 2.524 2.276 2.866 . 0 0 "[ . 1 . 2]" 1
198 2 21 ALA H 2 21 ALA MB . . 3.000 2.608 2.038 2.920 . 0 0 "[ . 1 . 2]" 1
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