NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
441203 |
2kae   |
16812 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kae
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 194
_Distance_constraint_stats_list.Viol_total 903.719
_Distance_constraint_stats_list.Viol_max 4.711
_Distance_constraint_stats_list.Viol_rms 0.2934
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0312
_Distance_constraint_stats_list.Viol_average_violations_only 0.4658
_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 9 PHE 0.609 0.254 9 0 "[ . 1]"
1 10 GLN 15.806 3.217 9 10 [********+-]
1 11 CYS 1.724 0.210 3 0 "[ . 1]"
1 12 SER 1.116 0.183 1 0 "[ . 1]"
1 13 ASN 0.468 0.104 6 0 "[ . 1]"
1 14 CYS 3.726 0.410 7 0 "[ . 1]"
1 15 SER 0.155 0.155 4 0 "[ . 1]"
1 17 THR 1.593 0.170 3 0 "[ . 1]"
1 18 GLU 0.000 0.000 . 0 "[ . 1]"
1 19 THR 0.000 0.000 . 0 "[ . 1]"
1 20 ILE 0.192 0.056 2 0 "[ . 1]"
1 21 ARG 0.000 0.000 . 0 "[ . 1]"
1 22 TRP 3.133 0.254 9 0 "[ . 1]"
1 23 ARG 0.385 0.112 5 0 "[ . 1]"
1 24 ASN 0.937 0.120 1 0 "[ . 1]"
1 25 ILE 1.098 0.163 1 0 "[ . 1]"
1 26 ARG 0.059 0.056 5 0 "[ . 1]"
1 27 SER 1.177 0.163 1 0 "[ . 1]"
1 28 LYS 0.243 0.081 6 0 "[ . 1]"
1 29 GLU 0.000 0.000 . 0 "[ . 1]"
1 30 GLY 0.243 0.081 6 0 "[ . 1]"
1 31 ILE 15.813 3.217 9 10 [********+-]
1 32 GLN 2.422 0.183 1 0 "[ . 1]"
1 33 CYS 0.223 0.112 5 0 "[ . 1]"
1 34 ASN 3.574 0.410 7 0 "[ . 1]"
1 35 ALA 0.344 0.096 9 0 "[ . 1]"
1 36 CYS 0.000 0.000 . 0 "[ . 1]"
1 37 PHE 0.000 0.000 . 0 "[ . 1]"
1 38 ILE 59.130 4.711 1 10 [+******-**]
1 39 TYR 0.000 0.000 . 0 "[ . 1]"
1 40 GLN 0.000 0.000 . 0 "[ . 1]"
1 41 ARG 0.000 0.000 . 0 "[ . 1]"
1 42 LYS 0.000 0.000 . 0 "[ . 1]"
1 43 TYR 1.348 0.118 8 0 "[ . 1]"
1 44 ASN 0.910 0.234 7 0 "[ . 1]"
1 45 LYS 1.348 0.118 8 0 "[ . 1]"
1 46 THR 0.386 0.234 7 0 "[ . 1]"
1 47 ARG 0.524 0.149 4 0 "[ . 1]"
1 48 PRO 0.000 0.000 . 0 "[ . 1]"
1 49 VAL 0.000 0.000 . 0 "[ . 1]"
1 50 THR 0.000 0.000 . 0 "[ . 1]"
1 51 ALA 0.285 0.116 10 0 "[ . 1]"
1 52 VAL 0.285 0.116 10 0 "[ . 1]"
1 53 ASN 1.179 0.205 2 0 "[ . 1]"
1 54 LYS 0.000 0.000 . 0 "[ . 1]"
1 55 TYR 0.000 0.000 . 0 "[ . 1]"
1 56 GLN 0.000 0.000 . 0 "[ . 1]"
1 57 LYS 1.179 0.205 2 0 "[ . 1]"
1 58 ARG 0.000 0.000 . 0 "[ . 1]"
1 59 LYS 0.000 0.000 . 0 "[ . 1]"
1 61 LYS 0.000 0.000 . 0 "[ . 1]"
1 62 VAL 0.000 0.000 . 0 "[ . 1]"
2 9 DT 0.000 0.000 . 0 "[ . 1]"
2 11 DT 0.000 0.000 . 0 "[ . 1]"
3 8 DG 44.901 4.711 1 10 [+**-******]
3 9 DT 14.229 1.758 1 10 [+******-**]
3 11 DT 0.000 0.000 . 0 "[ . 1]"
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 38 ILE MD 2 9 DT H3 5.000 . 6.000 4.966 4.417 5.422 . 0 0 "[ . 1]" 1
2 1 38 ILE MD 3 11 DT H3 5.000 . 6.000 3.988 3.855 4.143 . 0 0 "[ . 1]" 1
3 1 38 ILE MD 2 11 DT H3 5.000 . 6.000 4.443 4.133 4.704 . 0 0 "[ . 1]" 1
4 1 38 ILE MG 3 9 DT H3 5.000 . 6.000 7.423 7.251 7.758 1.758 1 10 [+******-**] 1
5 1 38 ILE MG 3 11 DT H3 5.000 . 6.000 3.984 3.812 4.142 . 0 0 "[ . 1]" 1
6 1 38 ILE MG 3 8 DG H1 5.000 . 6.000 10.490 10.344 10.711 4.711 1 10 [+**-******] 1
7 1 9 PHE HA 1 10 GLN H 5.000 . 6.000 3.351 2.358 3.487 . 0 0 "[ . 1]" 1
8 1 32 GLN H 1 33 CYS HA 5.000 . 6.000 5.417 5.362 5.538 . 0 0 "[ . 1]" 1
9 1 9 PHE HB3 1 10 GLN H 5.000 . 6.000 2.119 1.619 3.779 . 0 0 "[ . 1]" 1
10 1 9 PHE HB2 1 10 GLN H 5.000 . 6.000 2.909 1.654 4.131 . 0 0 "[ . 1]" 1
11 1 9 PHE H 1 10 GLN H 5.000 . 6.000 3.350 3.120 4.299 . 0 0 "[ . 1]" 1
12 1 9 PHE H 1 10 GLN HA 5.000 . 6.000 4.715 4.452 5.009 . 0 0 "[ . 1]" 1
13 1 10 GLN HA 1 11 CYS H 5.000 . 6.000 2.520 2.457 2.643 . 0 0 "[ . 1]" 1
14 1 10 GLN HB3 1 11 CYS H 5.000 . 6.000 3.043 2.564 3.547 . 0 0 "[ . 1]" 1
15 1 10 GLN HB3 1 15 SER H 5.000 . 6.000 5.541 4.847 6.155 0.155 4 0 "[ . 1]" 1
16 1 10 GLN HB2 1 11 CYS H 5.000 . 6.000 3.844 2.013 4.132 . 0 0 "[ . 1]" 1
17 1 10 GLN H 1 11 CYS H 5.000 . 6.000 4.318 4.253 4.526 . 0 0 "[ . 1]" 1
18 1 11 CYS HA 1 12 SER H 5.000 . 6.000 2.484 2.421 2.624 . 0 0 "[ . 1]" 1
19 1 11 CYS HB3 1 12 SER H 5.000 . 6.000 3.506 3.275 3.777 . 0 0 "[ . 1]" 1
20 1 11 CYS HB3 1 15 SER H 5.000 . 6.000 1.803 1.505 2.913 . 0 0 "[ . 1]" 1
21 1 11 CYS HB3 1 33 CYS H 5.000 . 6.000 3.737 3.542 3.832 . 0 0 "[ . 1]" 1
22 1 11 CYS HB2 1 12 SER H 5.000 . 6.000 3.663 3.529 3.769 . 0 0 "[ . 1]" 1
23 1 11 CYS HB2 1 15 SER H 5.000 . 6.000 2.889 2.542 3.580 . 0 0 "[ . 1]" 1
24 1 11 CYS HB2 1 33 CYS H 5.000 . 6.000 2.024 1.832 2.150 . 0 0 "[ . 1]" 1
25 1 11 CYS H 1 15 SER H 5.000 . 6.000 2.859 2.546 3.507 . 0 0 "[ . 1]" 1
26 1 34 ASN H 1 36 CYS H 5.000 . 6.000 4.199 4.144 4.275 . 0 0 "[ . 1]" 1
27 1 12 SER HA 1 13 ASN H 5.000 . 6.000 2.949 2.856 3.035 . 0 0 "[ . 1]" 1
28 1 12 SER H 1 13 ASN H 5.000 . 6.000 2.654 2.395 2.829 . 0 0 "[ . 1]" 1
29 1 12 SER H 1 31 ILE H 5.000 . 6.000 4.912 4.695 5.249 . 0 0 "[ . 1]" 1
30 1 12 SER H 1 13 ASN HA 5.000 . 6.000 4.908 4.733 4.986 . 0 0 "[ . 1]" 1
31 1 13 ASN HA 1 13 ASN HD22 5.000 . 6.000 4.678 4.640 4.722 . 0 0 "[ . 1]" 1
32 1 13 ASN HA 1 14 CYS H 5.000 . 6.000 3.548 3.533 3.583 . 0 0 "[ . 1]" 1
33 1 13 ASN HB3 1 14 CYS H 5.000 . 6.000 3.814 3.696 3.907 . 0 0 "[ . 1]" 1
34 1 13 ASN HB2 1 14 CYS H 5.000 . 6.000 2.498 2.339 2.620 . 0 0 "[ . 1]" 1
35 1 13 ASN H 1 13 ASN HD22 5.000 . 6.000 4.345 4.254 4.430 . 0 0 "[ . 1]" 1
36 1 13 ASN HD22 1 14 CYS H 5.000 . 6.000 4.836 4.757 4.942 . 0 0 "[ . 1]" 1
37 1 13 ASN H 1 13 ASN HD21 5.000 . 6.000 3.158 3.027 3.307 . 0 0 "[ . 1]" 1
38 1 13 ASN H 1 14 CYS H 5.000 . 6.000 1.895 1.790 2.025 . 0 0 "[ . 1]" 1
39 1 13 ASN H 1 15 SER H 5.000 . 6.000 4.054 3.486 5.110 . 0 0 "[ . 1]" 1
40 1 14 CYS HA 1 15 SER H 5.000 . 6.000 3.447 3.207 3.572 . 0 0 "[ . 1]" 1
41 1 13 ASN H 1 14 CYS HB3 5.000 . 6.000 5.370 5.252 5.522 . 0 0 "[ . 1]" 1
42 1 14 CYS HB3 1 34 ASN H 5.000 . 6.000 6.338 6.231 6.410 0.410 7 0 "[ . 1]" 1
43 1 12 SER H 1 14 CYS HB2 5.000 . 6.000 5.062 4.756 5.462 . 0 0 "[ . 1]" 1
44 1 13 ASN H 1 14 CYS HB2 5.000 . 6.000 4.085 3.911 4.275 . 0 0 "[ . 1]" 1
45 1 14 CYS HB2 1 15 SER H 5.000 . 6.000 1.926 1.745 2.269 . 0 0 "[ . 1]" 1
46 1 14 CYS HB2 1 32 GLN H 5.000 . 6.000 5.763 5.477 5.935 . 0 0 "[ . 1]" 1
47 1 14 CYS HB2 1 33 CYS H 5.000 . 6.000 3.976 3.842 4.066 . 0 0 "[ . 1]" 1
48 1 12 SER H 1 14 CYS H 5.000 . 6.000 3.606 3.285 3.857 . 0 0 "[ . 1]" 1
49 1 14 CYS H 1 15 SER H 5.000 . 6.000 3.028 2.614 3.834 . 0 0 "[ . 1]" 1
50 1 10 GLN H 1 17 THR HA 5.000 . 6.000 5.567 4.938 5.928 . 0 0 "[ . 1]" 1
51 1 11 CYS H 1 17 THR HA 5.000 . 6.000 6.020 5.879 6.134 0.134 7 0 "[ . 1]" 1
52 1 17 THR HA 1 18 GLU H 5.000 . 6.000 3.546 3.466 3.585 . 0 0 "[ . 1]" 1
53 1 17 THR HA 1 22 TRP HE1 5.000 . 6.000 6.030 5.917 6.170 0.170 3 0 "[ . 1]" 1
54 1 17 THR H 1 18 GLU H 5.000 . 6.000 2.995 2.822 3.162 . 0 0 "[ . 1]" 1
55 1 18 GLU HA 1 19 THR H 5.000 . 6.000 2.318 2.224 2.410 . 0 0 "[ . 1]" 1
56 1 18 GLU HA 1 22 TRP HE1 5.000 . 6.000 4.362 3.742 4.710 . 0 0 "[ . 1]" 1
57 1 18 GLU H 1 19 THR H 5.000 . 6.000 3.892 3.804 4.014 . 0 0 "[ . 1]" 1
58 1 19 THR HA 1 20 ILE H 5.000 . 6.000 2.078 2.033 2.142 . 0 0 "[ . 1]" 1
59 1 19 THR HA 1 21 ARG H 5.000 . 6.000 3.558 3.454 3.729 . 0 0 "[ . 1]" 1
60 1 19 THR HB 1 20 ILE H 5.000 . 6.000 4.016 3.848 4.115 . 0 0 "[ . 1]" 1
61 1 19 THR HB 1 21 ARG H 5.000 . 6.000 2.968 2.663 3.496 . 0 0 "[ . 1]" 1
62 1 19 THR H 1 22 TRP HE1 5.000 . 6.000 2.786 2.329 3.087 . 0 0 "[ . 1]" 1
63 1 18 GLU H 1 19 THR MG 5.000 . 6.000 5.642 5.378 5.895 . 0 0 "[ . 1]" 1
64 1 19 THR MG 1 20 ILE H 5.000 . 6.000 2.948 2.643 3.187 . 0 0 "[ . 1]" 1
65 1 19 THR MG 1 21 ARG H 5.000 . 6.000 2.192 2.015 2.353 . 0 0 "[ . 1]" 1
66 1 19 THR MG 1 22 TRP H 5.000 . 6.000 4.091 3.907 4.234 . 0 0 "[ . 1]" 1
67 1 19 THR MG 1 22 TRP HE1 5.000 . 6.000 4.393 4.141 4.655 . 0 0 "[ . 1]" 1
68 1 19 THR MG 1 23 ARG H 5.000 . 6.000 4.513 4.289 4.706 . 0 0 "[ . 1]" 1
69 1 19 THR MG 1 33 CYS H 5.000 . 6.000 3.831 3.675 4.006 . 0 0 "[ . 1]" 1
70 1 19 THR MG 1 34 ASN H 5.000 . 6.000 3.093 2.784 3.236 . 0 0 "[ . 1]" 1
71 1 19 THR MG 1 35 ALA H 5.000 . 6.000 4.608 4.295 4.735 . 0 0 "[ . 1]" 1
72 1 20 ILE HA 1 21 ARG H 5.000 . 6.000 3.392 3.336 3.544 . 0 0 "[ . 1]" 1
73 1 20 ILE HB 1 21 ARG H 5.000 . 6.000 4.182 3.911 4.291 . 0 0 "[ . 1]" 1
74 1 20 ILE H 1 21 ARG H 5.000 . 6.000 2.893 2.819 3.044 . 0 0 "[ . 1]" 1
75 1 21 ARG HA 1 22 TRP H 5.000 . 6.000 2.135 2.100 2.176 . 0 0 "[ . 1]" 1
76 1 21 ARG H 1 22 TRP H 5.000 . 6.000 3.641 3.513 3.911 . 0 0 "[ . 1]" 1
77 1 21 ARG H 1 34 ASN H 5.000 . 6.000 5.403 5.097 5.555 . 0 0 "[ . 1]" 1
78 1 21 ARG QB 1 22 TRP H 5.000 . 6.000 3.695 3.403 3.787 . 0 0 "[ . 1]" 1
79 1 22 TRP HA 1 23 ARG H 5.000 . 6.000 2.594 2.528 2.652 . 0 0 "[ . 1]" 1
80 1 22 TRP HB3 1 23 ARG H 5.000 . 6.000 2.101 1.975 2.208 . 0 0 "[ . 1]" 1
81 1 22 TRP HB2 1 23 ARG H 5.000 . 6.000 3.385 3.251 3.497 . 0 0 "[ . 1]" 1
82 1 9 PHE H 1 22 TRP HE1 5.000 . 6.000 6.048 5.884 6.254 0.254 9 0 "[ . 1]" 1
83 1 22 TRP H 1 22 TRP HE1 5.000 . 6.000 4.681 4.610 4.834 . 0 0 "[ . 1]" 1
84 1 22 TRP H 1 22 TRP HE3 5.000 . 6.000 5.574 5.465 5.616 . 0 0 "[ . 1]" 1
85 1 22 TRP HE3 1 23 ARG H 5.000 . 6.000 3.465 3.045 3.623 . 0 0 "[ . 1]" 1
86 1 11 CYS H 1 22 TRP HH2 5.000 . 6.000 6.131 6.049 6.210 0.210 3 0 "[ . 1]" 1
87 1 17 THR H 1 22 TRP HH2 5.000 . 6.000 5.905 5.584 6.063 0.063 6 0 "[ . 1]" 1
88 1 17 THR H 1 22 TRP HZ2 5.000 . 6.000 6.066 5.938 6.130 0.130 10 0 "[ . 1]" 1
89 1 11 CYS H 1 22 TRP HZ3 5.000 . 6.000 5.629 5.324 5.782 . 0 0 "[ . 1]" 1
90 1 22 TRP HZ3 1 23 ARG H 5.000 . 6.000 5.768 5.310 5.946 . 0 0 "[ . 1]" 1
91 1 23 ARG HA 1 24 ASN H 5.000 . 6.000 3.043 2.919 3.137 . 0 0 "[ . 1]" 1
92 1 23 ARG HB3 1 24 ASN H 5.000 . 6.000 4.067 3.780 4.364 . 0 0 "[ . 1]" 1
93 1 23 ARG HB3 1 33 CYS H 5.000 . 6.000 5.468 4.636 6.112 0.112 5 0 "[ . 1]" 1
94 1 24 ASN HA 1 25 ILE H 5.000 . 6.000 3.497 3.456 3.531 . 0 0 "[ . 1]" 1
95 1 24 ASN HA 1 26 ARG H 5.000 . 6.000 5.573 5.384 5.744 . 0 0 "[ . 1]" 1
96 1 24 ASN HB3 1 27 SER H 5.000 . 6.000 5.704 5.460 5.851 . 0 0 "[ . 1]" 1
97 1 24 ASN HB3 1 31 ILE H 5.000 . 6.000 4.037 3.789 4.492 . 0 0 "[ . 1]" 1
98 1 24 ASN HB3 1 32 GLN H 5.000 . 6.000 4.929 4.818 5.043 . 0 0 "[ . 1]" 1
99 1 24 ASN HB2 1 25 ILE H 5.000 . 6.000 2.523 2.330 2.745 . 0 0 "[ . 1]" 1
100 1 24 ASN HB2 1 27 SER H 5.000 . 6.000 5.922 5.741 6.053 0.053 5 0 "[ . 1]" 1
101 1 24 ASN HB2 1 31 ILE H 5.000 . 6.000 5.076 4.788 5.445 . 0 0 "[ . 1]" 1
102 1 24 ASN HB2 1 32 GLN H 5.000 . 6.000 6.080 6.023 6.120 0.120 1 0 "[ . 1]" 1
103 1 23 ARG H 1 24 ASN H 5.000 . 6.000 1.621 1.558 1.690 . 0 0 "[ . 1]" 1
104 1 24 ASN H 1 25 ILE H 5.000 . 6.000 2.996 2.938 3.072 . 0 0 "[ . 1]" 1
105 1 25 ILE HA 1 26 ARG H 5.000 . 6.000 2.242 2.151 2.284 . 0 0 "[ . 1]" 1
106 1 25 ILE HB 1 26 ARG H 5.000 . 6.000 4.518 4.453 4.548 . 0 0 "[ . 1]" 1
107 1 25 ILE MG 1 26 ARG H 5.000 . 6.000 4.243 4.191 4.286 . 0 0 "[ . 1]" 1
108 1 25 ILE H 1 26 ARG H 5.000 . 6.000 3.245 3.137 3.334 . 0 0 "[ . 1]" 1
109 1 25 ILE H 1 27 SER H 5.000 . 6.000 6.110 6.048 6.163 0.163 1 0 "[ . 1]" 1
110 1 25 ILE H 1 26 ARG HA 5.000 . 6.000 5.190 5.106 5.254 . 0 0 "[ . 1]" 1
111 1 26 ARG HA 1 27 SER H 5.000 . 6.000 2.217 2.149 2.265 . 0 0 "[ . 1]" 1
112 1 26 ARG HB3 1 27 SER H 5.000 . 6.000 4.367 3.949 4.515 . 0 0 "[ . 1]" 1
113 1 26 ARG HB2 1 27 SER H 5.000 . 6.000 4.499 4.413 4.597 . 0 0 "[ . 1]" 1
114 1 24 ASN H 1 26 ARG H 5.000 . 6.000 5.901 5.760 6.056 0.056 5 0 "[ . 1]" 1
115 1 26 ARG H 1 27 SER H 5.000 . 6.000 4.161 4.106 4.181 . 0 0 "[ . 1]" 1
116 1 27 SER HA 1 28 LYS H 5.000 . 6.000 3.541 3.498 3.575 . 0 0 "[ . 1]" 1
117 1 27 SER H 1 28 LYS H 5.000 . 6.000 2.684 2.480 2.863 . 0 0 "[ . 1]" 1
118 1 27 SER QB 1 28 LYS H 5.000 . 6.000 2.284 1.678 2.769 . 0 0 "[ . 1]" 1
119 1 28 LYS HA 1 29 GLU H 5.000 . 6.000 3.561 3.546 3.578 . 0 0 "[ . 1]" 1
120 1 28 LYS H 1 28 LYS HG3 5.000 . 6.000 2.963 2.120 4.865 . 0 0 "[ . 1]" 1
121 1 28 LYS HG3 1 29 GLU H 5.000 . 6.000 2.820 1.982 4.621 . 0 0 "[ . 1]" 1
122 1 28 LYS H 1 28 LYS HG2 5.000 . 6.000 3.231 2.527 4.509 . 0 0 "[ . 1]" 1
123 1 28 LYS HG2 1 29 GLU H 5.000 . 6.000 3.675 3.148 4.639 . 0 0 "[ . 1]" 1
124 1 28 LYS H 1 29 GLU H 5.000 . 6.000 2.391 2.111 2.541 . 0 0 "[ . 1]" 1
125 1 28 LYS H 1 28 LYS QD 5.000 . 6.000 4.431 4.133 4.975 . 0 0 "[ . 1]" 1
126 1 28 LYS QD 1 29 GLU H 5.000 . 6.000 3.648 3.238 4.721 . 0 0 "[ . 1]" 1
127 1 29 GLU HA 1 30 GLY H 5.000 . 6.000 2.783 2.618 2.902 . 0 0 "[ . 1]" 1
128 1 29 GLU HB3 1 30 GLY H 5.000 . 6.000 2.160 1.850 2.362 . 0 0 "[ . 1]" 1
129 1 29 GLU HB2 1 30 GLY H 5.000 . 6.000 2.725 2.265 3.349 . 0 0 "[ . 1]" 1
130 1 27 SER H 1 29 GLU H 5.000 . 6.000 4.662 4.384 5.014 . 0 0 "[ . 1]" 1
131 1 29 GLU H 1 30 GLY H 5.000 . 6.000 4.424 4.309 4.629 . 0 0 "[ . 1]" 1
132 1 29 GLU H 1 31 ILE H 5.000 . 6.000 5.733 5.546 5.938 . 0 0 "[ . 1]" 1
133 1 29 GLU H 1 30 GLY HA3 5.000 . 6.000 5.846 5.725 5.986 . 0 0 "[ . 1]" 1
134 1 30 GLY HA3 1 31 ILE H 5.000 . 6.000 3.500 3.470 3.516 . 0 0 "[ . 1]" 1
135 1 29 GLU H 1 30 GLY HA2 5.000 . 6.000 5.067 4.979 5.198 . 0 0 "[ . 1]" 1
136 1 30 GLY HA2 1 31 ILE H 5.000 . 6.000 2.292 2.242 2.338 . 0 0 "[ . 1]" 1
137 1 28 LYS H 1 30 GLY H 5.000 . 6.000 5.990 5.859 6.081 0.081 6 0 "[ . 1]" 1
138 1 23 ARG H 1 31 ILE HA 5.000 . 6.000 5.962 5.799 6.069 0.069 7 0 "[ . 1]" 1
139 1 31 ILE HA 1 32 GLN H 5.000 . 6.000 2.255 2.203 2.347 . 0 0 "[ . 1]" 1
140 1 30 GLY H 1 31 ILE HB 5.000 . 6.000 5.731 5.310 5.965 . 0 0 "[ . 1]" 1
141 1 31 ILE HB 1 32 GLN H 5.000 . 6.000 4.404 4.376 4.449 . 0 0 "[ . 1]" 1
142 1 31 ILE H 1 31 ILE HG13 5.000 . 6.000 2.205 2.052 2.329 . 0 0 "[ . 1]" 1
143 1 31 ILE H 1 31 ILE HG12 5.000 . 6.000 3.425 3.261 3.685 . 0 0 "[ . 1]" 1
144 1 10 GLN H 1 31 ILE MG 5.000 . 6.000 7.565 7.155 9.217 3.217 9 10 [********+-] 1
145 1 12 SER H 1 31 ILE MG 5.000 . 6.000 3.572 3.235 3.766 . 0 0 "[ . 1]" 1
146 1 30 GLY H 1 31 ILE MG 5.000 . 6.000 5.642 5.522 5.726 . 0 0 "[ . 1]" 1
147 1 31 ILE MG 1 32 GLN H 5.000 . 6.000 3.582 3.478 3.777 . 0 0 "[ . 1]" 1
148 1 31 ILE MG 1 33 CYS H 5.000 . 6.000 2.939 2.643 3.287 . 0 0 "[ . 1]" 1
149 1 31 ILE H 1 32 GLN H 5.000 . 6.000 3.843 3.708 3.956 . 0 0 "[ . 1]" 1
150 1 31 ILE H 1 31 ILE MD 5.000 . 6.000 3.651 3.481 3.839 . 0 0 "[ . 1]" 1
151 1 11 CYS H 1 32 GLN HA 5.000 . 6.000 5.924 5.759 6.018 0.018 8 0 "[ . 1]" 1
152 1 12 SER H 1 32 GLN HA 5.000 . 6.000 6.112 6.014 6.183 0.183 1 0 "[ . 1]" 1
153 1 32 GLN HA 1 32 GLN HE21 5.000 . 6.000 4.428 4.316 4.536 . 0 0 "[ . 1]" 1
154 1 32 GLN HA 1 32 GLN HE22 5.000 . 6.000 5.754 5.666 5.828 . 0 0 "[ . 1]" 1
155 1 32 GLN HA 1 33 CYS H 5.000 . 6.000 3.530 3.500 3.549 . 0 0 "[ . 1]" 1
156 1 32 GLN H 1 32 GLN HE21 5.000 . 6.000 4.562 4.313 4.796 . 0 0 "[ . 1]" 1
157 1 32 GLN H 1 32 GLN HE22 5.000 . 6.000 5.298 5.102 5.601 . 0 0 "[ . 1]" 1
158 1 13 ASN HD22 1 32 GLN H 5.000 . 6.000 6.039 5.929 6.104 0.104 6 0 "[ . 1]" 1
159 1 24 ASN H 1 32 GLN H 5.000 . 6.000 4.870 4.758 5.001 . 0 0 "[ . 1]" 1
160 1 33 CYS HA 1 34 ASN H 5.000 . 6.000 2.395 2.337 2.442 . 0 0 "[ . 1]" 1
161 1 33 CYS HA 1 35 ALA H 5.000 . 6.000 3.885 3.810 3.950 . 0 0 "[ . 1]" 1
162 1 11 CYS H 1 33 CYS H 5.000 . 6.000 4.661 4.572 4.810 . 0 0 "[ . 1]" 1
163 1 12 SER H 1 33 CYS H 5.000 . 6.000 4.502 4.396 4.734 . 0 0 "[ . 1]" 1
164 1 32 GLN H 1 33 CYS H 5.000 . 6.000 2.875 2.795 3.020 . 0 0 "[ . 1]" 1
165 1 33 CYS H 1 34 ASN H 5.000 . 6.000 4.490 4.446 4.513 . 0 0 "[ . 1]" 1
166 1 33 CYS H 1 36 CYS H 5.000 . 6.000 5.231 5.161 5.331 . 0 0 "[ . 1]" 1
167 1 20 ILE H 1 34 ASN H 5.000 . 6.000 5.987 5.803 6.056 0.056 2 0 "[ . 1]" 1
168 1 34 ASN H 1 35 ALA H 5.000 . 6.000 1.936 1.894 1.972 . 0 0 "[ . 1]" 1
169 1 14 CYS H 1 35 ALA MB 5.000 . 6.000 6.020 5.909 6.096 0.096 9 0 "[ . 1]" 1
170 1 35 ALA H 1 36 CYS H 5.000 . 6.000 2.594 2.552 2.666 . 0 0 "[ . 1]" 1
171 1 35 ALA H 1 37 PHE H 5.000 . 6.000 4.204 4.029 4.346 . 0 0 "[ . 1]" 1
172 1 35 ALA MB 1 36 CYS H 5.000 . 6.000 2.409 2.333 2.488 . 0 0 "[ . 1]" 1
173 1 35 ALA MB 1 38 ILE H 5.000 . 6.000 5.015 4.889 5.120 . 0 0 "[ . 1]" 1
174 1 36 CYS HA 1 37 PHE H 5.000 . 6.000 3.539 3.509 3.559 . 0 0 "[ . 1]" 1
175 1 36 CYS HA 1 38 ILE H 5.000 . 6.000 5.035 4.684 5.161 . 0 0 "[ . 1]" 1
176 1 36 CYS HA 1 39 TYR H 5.000 . 6.000 4.304 4.153 4.384 . 0 0 "[ . 1]" 1
177 1 36 CYS HA 1 40 GLN H 5.000 . 6.000 4.178 4.068 4.216 . 0 0 "[ . 1]" 1
178 1 36 CYS H 1 37 PHE H 5.000 . 6.000 2.821 2.720 2.917 . 0 0 "[ . 1]" 1
179 1 36 CYS QB 1 37 PHE H 5.000 . 6.000 2.531 2.462 2.597 . 0 0 "[ . 1]" 1
180 1 37 PHE HA 1 38 ILE H 5.000 . 6.000 3.584 3.567 3.620 . 0 0 "[ . 1]" 1
181 1 37 PHE HA 1 40 GLN H 5.000 . 6.000 3.908 3.621 4.244 . 0 0 "[ . 1]" 1
182 1 34 ASN H 1 37 PHE H 5.000 . 6.000 5.316 5.115 5.472 . 0 0 "[ . 1]" 1
183 1 37 PHE H 1 38 ILE H 5.000 . 6.000 2.730 2.643 2.822 . 0 0 "[ . 1]" 1
184 1 37 PHE QB 1 38 ILE H 5.000 . 6.000 2.471 2.258 2.833 . 0 0 "[ . 1]" 1
185 1 38 ILE HA 1 39 TYR H 5.000 . 6.000 3.563 3.539 3.577 . 0 0 "[ . 1]" 1
186 1 38 ILE HA 1 40 GLN H 5.000 . 6.000 4.189 4.070 4.270 . 0 0 "[ . 1]" 1
187 1 38 ILE HA 1 41 ARG H 5.000 . 6.000 3.597 3.307 3.843 . 0 0 "[ . 1]" 1
188 1 38 ILE HB 1 39 TYR H 5.000 . 6.000 2.755 2.612 2.891 . 0 0 "[ . 1]" 1
189 1 38 ILE H 1 38 ILE HG12 5.000 . 6.000 2.490 1.827 3.488 . 0 0 "[ . 1]" 1
190 1 38 ILE H 1 39 TYR H 5.000 . 6.000 2.691 2.496 2.834 . 0 0 "[ . 1]" 1
191 1 38 ILE H 1 40 GLN H 5.000 . 6.000 4.042 3.966 4.112 . 0 0 "[ . 1]" 1
192 1 38 ILE H 1 41 ARG H 5.000 . 6.000 5.155 4.799 5.447 . 0 0 "[ . 1]" 1
193 1 38 ILE H 1 38 ILE MD 5.000 . 6.000 3.341 3.016 3.666 . 0 0 "[ . 1]" 1
194 1 38 ILE MG 1 39 TYR H 5.000 . 6.000 3.649 3.451 3.791 . 0 0 "[ . 1]" 1
195 1 38 ILE MG 1 41 ARG H 5.000 . 6.000 4.359 4.113 4.439 . 0 0 "[ . 1]" 1
196 1 39 TYR HA 1 40 GLN H 5.000 . 6.000 3.483 3.461 3.508 . 0 0 "[ . 1]" 1
197 1 39 TYR HA 1 43 TYR H 5.000 . 6.000 5.255 4.956 5.609 . 0 0 "[ . 1]" 1
198 1 36 CYS H 1 39 TYR HB3 5.000 . 6.000 4.942 4.755 5.030 . 0 0 "[ . 1]" 1
199 1 39 TYR HB3 1 40 GLN H 5.000 . 6.000 3.446 3.234 3.550 . 0 0 "[ . 1]" 1
200 1 39 TYR HB3 1 41 ARG H 5.000 . 6.000 5.367 5.224 5.475 . 0 0 "[ . 1]" 1
201 1 39 TYR H 1 40 GLN H 5.000 . 6.000 2.532 2.501 2.567 . 0 0 "[ . 1]" 1
202 1 40 GLN HA 1 41 ARG H 5.000 . 6.000 3.454 3.425 3.491 . 0 0 "[ . 1]" 1
203 1 40 GLN HA 1 43 TYR H 5.000 . 6.000 2.910 2.792 2.999 . 0 0 "[ . 1]" 1
204 1 40 GLN HB3 1 41 ARG H 5.000 . 6.000 3.507 2.934 3.867 . 0 0 "[ . 1]" 1
205 1 36 CYS H 1 40 GLN H 5.000 . 6.000 5.890 5.818 5.972 . 0 0 "[ . 1]" 1
206 1 41 ARG HB3 1 42 LYS H 5.000 . 6.000 2.975 2.594 3.466 . 0 0 "[ . 1]" 1
207 1 41 ARG HB2 1 42 LYS H 5.000 . 6.000 3.268 2.465 4.085 . 0 0 "[ . 1]" 1
208 1 42 LYS HA 1 43 TYR H 5.000 . 6.000 3.476 3.430 3.504 . 0 0 "[ . 1]" 1
209 1 42 LYS HB3 1 43 TYR H 5.000 . 6.000 3.107 2.805 4.263 . 0 0 "[ . 1]" 1
210 1 42 LYS H 1 43 TYR H 5.000 . 6.000 2.279 2.248 2.312 . 0 0 "[ . 1]" 1
211 1 42 LYS H 1 44 ASN H 5.000 . 6.000 4.098 4.005 4.237 . 0 0 "[ . 1]" 1
212 1 43 TYR HA 1 44 ASN H 5.000 . 6.000 3.137 3.025 3.434 . 0 0 "[ . 1]" 1
213 1 43 TYR HB3 1 45 LYS H 5.000 . 6.000 6.081 6.019 6.118 0.118 8 0 "[ . 1]" 1
214 1 43 TYR HB2 1 45 LYS H 5.000 . 6.000 5.621 5.351 5.761 . 0 0 "[ . 1]" 1
215 1 43 TYR H 1 44 ASN H 5.000 . 6.000 2.771 2.565 2.913 . 0 0 "[ . 1]" 1
216 1 43 TYR H 1 45 LYS H 5.000 . 6.000 4.270 4.146 4.391 . 0 0 "[ . 1]" 1
217 1 42 LYS H 1 43 TYR QD 5.000 . 6.000 3.187 2.947 3.321 . 0 0 "[ . 1]" 1
218 1 43 TYR H 1 43 TYR QD 5.000 . 6.000 2.107 1.979 2.200 . 0 0 "[ . 1]" 1
219 1 43 TYR QD 1 44 ASN H 5.000 . 6.000 4.582 4.405 4.697 . 0 0 "[ . 1]" 1
220 1 43 TYR QD 1 45 LYS H 5.000 . 6.000 6.050 5.976 6.109 0.109 8 0 "[ . 1]" 1
221 1 44 ASN HA 1 45 LYS H 5.000 . 6.000 3.503 3.477 3.527 . 0 0 "[ . 1]" 1
222 1 44 ASN HB3 1 45 LYS H 5.000 . 6.000 2.662 2.439 2.809 . 0 0 "[ . 1]" 1
223 1 41 ARG H 1 44 ASN HB2 5.000 . 6.000 5.518 5.290 5.702 . 0 0 "[ . 1]" 1
224 1 43 TYR H 1 44 ASN HB2 5.000 . 6.000 4.764 4.607 4.902 . 0 0 "[ . 1]" 1
225 1 44 ASN HB2 1 45 LYS H 5.000 . 6.000 3.882 3.740 4.031 . 0 0 "[ . 1]" 1
226 1 44 ASN H 1 45 LYS H 5.000 . 6.000 1.836 1.769 2.070 . 0 0 "[ . 1]" 1
227 1 44 ASN H 1 46 THR H 5.000 . 6.000 5.994 5.879 6.234 0.234 7 0 "[ . 1]" 1
228 1 44 ASN H 1 47 ARG H 5.000 . 6.000 5.958 5.606 6.149 0.149 4 0 "[ . 1]" 1
229 1 45 LYS HA 1 46 THR H 5.000 . 6.000 2.611 2.433 2.764 . 0 0 "[ . 1]" 1
230 1 45 LYS HB3 1 46 THR H 5.000 . 6.000 3.326 1.781 3.736 . 0 0 "[ . 1]" 1
231 1 45 LYS HB2 1 46 THR H 5.000 . 6.000 2.178 1.832 3.310 . 0 0 "[ . 1]" 1
232 1 45 LYS H 1 46 THR H 5.000 . 6.000 4.337 4.268 4.418 . 0 0 "[ . 1]" 1
233 1 45 LYS H 1 47 ARG H 5.000 . 6.000 5.123 4.613 5.406 . 0 0 "[ . 1]" 1
234 1 45 LYS QG 1 46 THR H 5.000 . 6.000 3.310 2.905 3.679 . 0 0 "[ . 1]" 1
235 1 46 THR HA 1 47 ARG H 5.000 . 6.000 2.139 2.086 2.283 . 0 0 "[ . 1]" 1
236 1 46 THR HB 1 47 ARG H 5.000 . 6.000 4.112 3.722 4.296 . 0 0 "[ . 1]" 1
237 1 46 THR H 1 47 ARG H 5.000 . 6.000 4.377 4.209 4.485 . 0 0 "[ . 1]" 1
238 1 48 PRO HA 1 49 VAL H 5.000 . 6.000 2.133 2.092 2.183 . 0 0 "[ . 1]" 1
239 1 48 PRO HA 1 50 THR H 5.000 . 6.000 3.641 3.530 3.728 . 0 0 "[ . 1]" 1
240 1 48 PRO HA 1 51 ALA H 5.000 . 6.000 5.363 5.225 5.550 . 0 0 "[ . 1]" 1
241 1 48 PRO HB3 1 49 VAL H 5.000 . 6.000 3.492 3.227 3.792 . 0 0 "[ . 1]" 1
242 1 48 PRO HB3 1 50 THR H 5.000 . 6.000 3.287 3.029 3.950 . 0 0 "[ . 1]" 1
243 1 48 PRO HB2 1 49 VAL H 5.000 . 6.000 3.803 3.382 4.002 . 0 0 "[ . 1]" 1
244 1 49 VAL HA 1 50 THR H 5.000 . 6.000 3.401 3.336 3.457 . 0 0 "[ . 1]" 1
245 1 49 VAL HA 1 51 ALA H 5.000 . 6.000 4.432 4.240 4.658 . 0 0 "[ . 1]" 1
246 1 49 VAL HA 1 52 VAL H 5.000 . 6.000 3.125 2.986 3.271 . 0 0 "[ . 1]" 1
247 1 49 VAL HA 1 53 ASN H 5.000 . 6.000 4.034 3.817 4.488 . 0 0 "[ . 1]" 1
248 1 49 VAL HB 1 50 THR H 5.000 . 6.000 3.281 3.003 3.426 . 0 0 "[ . 1]" 1
249 1 49 VAL H 1 50 THR H 5.000 . 6.000 2.650 2.506 2.757 . 0 0 "[ . 1]" 1
250 1 49 VAL H 1 51 ALA H 5.000 . 6.000 5.021 4.801 5.162 . 0 0 "[ . 1]" 1
251 1 50 THR HA 1 51 ALA H 5.000 . 6.000 3.614 3.586 3.637 . 0 0 "[ . 1]" 1
252 1 50 THR HA 1 52 VAL H 5.000 . 6.000 4.248 4.108 4.343 . 0 0 "[ . 1]" 1
253 1 50 THR HA 1 53 ASN H 5.000 . 6.000 3.695 3.500 3.931 . 0 0 "[ . 1]" 1
254 1 50 THR HB 1 51 ALA H 5.000 . 6.000 2.744 2.356 3.171 . 0 0 "[ . 1]" 1
255 1 50 THR H 1 51 ALA H 5.000 . 6.000 2.987 2.885 3.093 . 0 0 "[ . 1]" 1
256 1 51 ALA HA 1 52 VAL H 5.000 . 6.000 3.491 3.425 3.550 . 0 0 "[ . 1]" 1
257 1 51 ALA HA 1 53 ASN H 5.000 . 6.000 4.602 4.436 4.724 . 0 0 "[ . 1]" 1
258 1 51 ALA HA 1 54 LYS H 5.000 . 6.000 3.630 3.528 3.775 . 0 0 "[ . 1]" 1
259 1 51 ALA HA 1 55 TYR H 5.000 . 6.000 4.408 4.180 4.668 . 0 0 "[ . 1]" 1
260 1 51 ALA H 1 52 VAL H 5.000 . 6.000 2.693 2.396 2.908 . 0 0 "[ . 1]" 1
261 1 51 ALA H 1 53 ASN H 5.000 . 6.000 4.471 4.307 4.609 . 0 0 "[ . 1]" 1
262 1 51 ALA MB 1 52 VAL H 5.000 . 6.000 2.786 2.657 2.883 . 0 0 "[ . 1]" 1
263 1 51 ALA H 1 52 VAL HA 5.000 . 6.000 5.266 4.992 5.439 . 0 0 "[ . 1]" 1
264 1 52 VAL HA 1 53 ASN H 5.000 . 6.000 3.553 3.524 3.579 . 0 0 "[ . 1]" 1
265 1 51 ALA H 1 52 VAL HB 5.000 . 6.000 5.033 4.649 5.322 . 0 0 "[ . 1]" 1
266 1 52 VAL HB 1 53 ASN H 5.000 . 6.000 2.458 2.378 2.546 . 0 0 "[ . 1]" 1
267 1 52 VAL H 1 53 ASN H 5.000 . 6.000 2.632 2.551 2.728 . 0 0 "[ . 1]" 1
268 1 51 ALA H 1 52 VAL MG1 5.000 . 6.000 5.959 5.732 6.116 0.116 10 0 "[ . 1]" 1
269 1 52 VAL MG1 1 53 ASN H 5.000 . 6.000 3.392 3.182 3.587 . 0 0 "[ . 1]" 1
270 1 51 ALA H 1 52 VAL MG2 5.000 . 6.000 3.929 3.652 4.215 . 0 0 "[ . 1]" 1
271 1 52 VAL MG2 1 53 ASN H 5.000 . 6.000 3.718 3.510 3.885 . 0 0 "[ . 1]" 1
272 1 53 ASN HA 1 54 LYS H 5.000 . 6.000 3.542 3.498 3.577 . 0 0 "[ . 1]" 1
273 1 53 ASN HA 1 56 GLN H 5.000 . 6.000 3.987 3.842 4.114 . 0 0 "[ . 1]" 1
274 1 53 ASN HA 1 57 LYS H 5.000 . 6.000 6.118 6.013 6.205 0.205 2 0 "[ . 1]" 1
275 1 53 ASN H 1 54 LYS H 5.000 . 6.000 2.997 2.901 3.110 . 0 0 "[ . 1]" 1
276 1 53 ASN H 1 55 TYR H 5.000 . 6.000 3.961 3.887 4.025 . 0 0 "[ . 1]" 1
277 1 53 ASN QB 1 54 LYS H 5.000 . 6.000 3.114 2.876 3.228 . 0 0 "[ . 1]" 1
278 1 54 LYS HA 1 55 TYR H 5.000 . 6.000 3.439 3.419 3.452 . 0 0 "[ . 1]" 1
279 1 54 LYS H 1 55 TYR H 5.000 . 6.000 2.369 2.338 2.400 . 0 0 "[ . 1]" 1
280 1 54 LYS QB 1 55 TYR H 5.000 . 6.000 3.047 3.012 3.082 . 0 0 "[ . 1]" 1
281 1 55 TYR HA 1 56 GLN H 5.000 . 6.000 3.492 3.476 3.523 . 0 0 "[ . 1]" 1
282 1 55 TYR H 1 56 GLN H 5.000 . 6.000 2.690 2.639 2.770 . 0 0 "[ . 1]" 1
283 1 56 GLN HA 1 57 LYS H 5.000 . 6.000 3.388 3.361 3.417 . 0 0 "[ . 1]" 1
284 1 54 LYS H 1 56 GLN H 5.000 . 6.000 4.252 4.138 4.343 . 0 0 "[ . 1]" 1
285 1 56 GLN H 1 57 LYS H 5.000 . 6.000 2.844 2.769 2.877 . 0 0 "[ . 1]" 1
286 1 56 GLN QB 1 57 LYS H 5.000 . 6.000 2.885 2.811 2.961 . 0 0 "[ . 1]" 1
287 1 58 ARG HA 1 59 LYS H 5.000 . 6.000 3.434 3.341 3.517 . 0 0 "[ . 1]" 1
288 1 57 LYS H 1 58 ARG H 5.000 . 6.000 2.859 2.787 2.918 . 0 0 "[ . 1]" 1
289 1 58 ARG QB 1 59 LYS H 5.000 . 6.000 2.824 2.401 3.109 . 0 0 "[ . 1]" 1
290 1 61 LYS HA 1 62 VAL H 5.000 . 6.000 3.441 2.932 3.545 . 0 0 "[ . 1]" 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 114
_Distance_constraint_stats_list.Viol_count 146
_Distance_constraint_stats_list.Viol_total 174.353
_Distance_constraint_stats_list.Viol_max 0.614
_Distance_constraint_stats_list.Viol_rms 0.0686
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0153
_Distance_constraint_stats_list.Viol_average_violations_only 0.1194
_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
2 1 DC 0.000 0.000 . 0 "[ . 1]"
2 2 DG 0.027 0.027 10 0 "[ . 1]"
2 3 DG 0.027 0.027 10 0 "[ . 1]"
2 4 DA 0.000 0.000 . 0 "[ . 1]"
2 5 DA 0.000 0.000 . 0 "[ . 1]"
2 6 DA 0.253 0.081 6 0 "[ . 1]"
2 7 DA 0.417 0.081 6 0 "[ . 1]"
2 8 DG 1.083 0.288 3 0 "[ . 1]"
2 9 DT 1.272 0.288 3 0 "[ . 1]"
2 10 DA 0.459 0.128 3 0 "[ . 1]"
2 11 DT 0.208 0.064 5 0 "[ . 1]"
2 12 DA 0.570 0.114 8 0 "[ . 1]"
2 13 DC 1.041 0.125 9 0 "[ . 1]"
2 14 DT 0.874 0.125 9 0 "[ . 1]"
2 15 DT 0.313 0.081 7 0 "[ . 1]"
2 16 DT 0.013 0.012 10 0 "[ . 1]"
2 17 DT 0.004 0.003 1 0 "[ . 1]"
2 18 DC 4.386 0.614 9 1 "[ . +1]"
2 19 DC 4.552 0.614 9 1 "[ . +1]"
2 20 DG 0.169 0.080 5 0 "[ . 1]"
3 1 DC 0.095 0.093 5 0 "[ . 1]"
3 2 DG 0.095 0.093 5 0 "[ . 1]"
3 3 DG 0.004 0.004 9 0 "[ . 1]"
3 4 DA 0.037 0.033 6 0 "[ . 1]"
3 5 DA 0.033 0.033 6 0 "[ . 1]"
3 6 DA 0.000 0.000 . 0 "[ . 1]"
3 7 DA 0.000 0.000 . 0 "[ . 1]"
3 8 DG 4.295 0.523 6 2 "[ -.+ 1]"
3 9 DT 4.860 0.523 6 2 "[ -.+ 1]"
3 10 DA 0.766 0.084 8 0 "[ . 1]"
3 11 DT 0.201 0.053 1 0 "[ . 1]"
3 12 DA 0.162 0.072 1 0 "[ . 1]"
3 13 DC 0.590 0.102 8 0 "[ . 1]"
3 14 DT 0.507 0.102 8 0 "[ . 1]"
3 15 DT 0.079 0.044 2 0 "[ . 1]"
3 16 DT 0.000 0.000 . 0 "[ . 1]"
3 17 DT 0.000 0.000 . 0 "[ . 1]"
3 18 DC 3.700 0.530 4 1 "[ +. 1]"
3 19 DC 3.739 0.530 4 1 "[ +. 1]"
3 20 DG 0.039 0.026 10 0 "[ . 1]"
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 3 1 DC C1' 3 2 DG C1' 4.870 4.470 5.270 4.894 4.806 5.053 . 0 0 "[ . 1]" 2
2 3 2 DG C1' 3 3 DG C1' 4.870 4.470 5.270 4.988 4.849 5.115 . 0 0 "[ . 1]" 2
3 3 3 DG C1' 3 4 DA C1' 4.870 4.470 5.270 4.967 4.786 5.118 . 0 0 "[ . 1]" 2
4 3 4 DA C1' 3 5 DA C1' 4.870 4.470 5.270 4.980 4.880 5.153 . 0 0 "[ . 1]" 2
5 3 5 DA C1' 3 6 DA C1' 4.870 4.470 5.270 4.864 4.756 5.019 . 0 0 "[ . 1]" 2
6 3 6 DA C1' 3 7 DA C1' 4.870 4.470 5.270 4.717 4.572 4.840 . 0 0 "[ . 1]" 2
7 3 7 DA C1' 3 8 DG C1' 4.870 4.470 5.270 5.041 4.884 5.168 . 0 0 "[ . 1]" 2
8 3 8 DG C1' 3 9 DT C1' 4.870 4.470 5.270 4.962 4.889 5.048 . 0 0 "[ . 1]" 2
9 3 9 DT C1' 3 10 DA C1' 4.870 4.470 5.270 4.688 4.601 4.820 . 0 0 "[ . 1]" 2
10 3 10 DA C1' 3 11 DT C1' 4.870 4.470 5.270 4.920 4.845 5.033 . 0 0 "[ . 1]" 2
11 3 11 DT C1' 3 12 DA C1' 4.870 4.470 5.270 4.857 4.748 5.006 . 0 0 "[ . 1]" 2
12 3 12 DA C1' 3 13 DC C1' 4.870 4.470 5.270 4.719 4.587 4.816 . 0 0 "[ . 1]" 2
13 3 13 DC C1' 3 14 DT C1' 4.870 4.470 5.270 4.991 4.914 5.068 . 0 0 "[ . 1]" 2
14 3 14 DT C1' 3 15 DT C1' 4.870 4.470 5.270 4.993 4.884 5.133 . 0 0 "[ . 1]" 2
15 3 15 DT C1' 3 16 DT C1' 4.870 4.470 5.270 4.987 4.855 5.088 . 0 0 "[ . 1]" 2
16 3 16 DT C1' 3 17 DT C1' 4.870 4.470 5.270 4.838 4.690 4.948 . 0 0 "[ . 1]" 2
17 3 17 DT C1' 3 18 DC C1' 4.870 4.470 5.270 4.758 4.646 4.897 . 0 0 "[ . 1]" 2
18 3 18 DC C1' 3 19 DC C1' 4.870 4.470 5.270 4.964 4.871 5.120 . 0 0 "[ . 1]" 2
19 3 19 DC C1' 3 20 DG C1' 4.870 4.470 5.270 5.045 4.878 5.166 . 0 0 "[ . 1]" 2
20 2 1 DC C1' 2 2 DG C1' 4.870 4.470 5.270 4.913 4.693 5.062 . 0 0 "[ . 1]" 2
21 2 2 DG C1' 2 3 DG C1' 4.870 4.470 5.270 4.887 4.723 5.020 . 0 0 "[ . 1]" 2
22 2 3 DG C1' 2 4 DA C1' 4.870 4.470 5.270 4.929 4.806 5.002 . 0 0 "[ . 1]" 2
23 2 4 DA C1' 2 5 DA C1' 4.870 4.470 5.270 4.876 4.768 4.983 . 0 0 "[ . 1]" 2
24 2 5 DA C1' 2 6 DA C1' 4.870 4.470 5.270 4.852 4.760 4.939 . 0 0 "[ . 1]" 2
25 2 6 DA C1' 2 7 DA C1' 4.870 4.470 5.270 4.808 4.695 4.958 . 0 0 "[ . 1]" 2
26 2 7 DA C1' 2 8 DG C1' 4.870 4.470 5.270 4.877 4.672 5.021 . 0 0 "[ . 1]" 2
27 2 8 DG C1' 2 9 DT C1' 4.870 4.470 5.270 5.109 5.011 5.271 0.001 8 0 "[ . 1]" 2
28 2 9 DT C1' 2 10 DA C1' 4.870 4.470 5.270 4.914 4.871 4.986 . 0 0 "[ . 1]" 2
29 2 10 DA C1' 2 11 DT C1' 4.870 4.470 5.270 4.818 4.713 4.987 . 0 0 "[ . 1]" 2
30 2 11 DT C1' 2 12 DA C1' 4.870 4.470 5.270 4.951 4.849 5.075 . 0 0 "[ . 1]" 2
31 2 12 DA C1' 2 13 DC C1' 4.870 4.470 5.270 4.700 4.570 4.840 . 0 0 "[ . 1]" 2
32 2 13 DC C1' 2 14 DT C1' 4.870 4.470 5.270 4.826 4.669 4.927 . 0 0 "[ . 1]" 2
33 2 14 DT C1' 2 15 DT C1' 4.870 4.470 5.270 4.897 4.824 5.064 . 0 0 "[ . 1]" 2
34 2 15 DT C1' 2 16 DT C1' 4.870 4.470 5.270 4.929 4.812 5.031 . 0 0 "[ . 1]" 2
35 2 16 DT C1' 2 17 DT C1' 4.870 4.470 5.270 4.777 4.645 4.921 . 0 0 "[ . 1]" 2
36 2 17 DT C1' 2 18 DC C1' 4.870 4.470 5.270 4.815 4.692 5.001 . 0 0 "[ . 1]" 2
37 2 18 DC C1' 2 19 DC C1' 4.870 4.470 5.270 4.877 4.626 5.021 . 0 0 "[ . 1]" 2
38 2 19 DC C1' 2 20 DG C1' 4.870 4.470 5.270 5.102 4.990 5.158 . 0 0 "[ . 1]" 2
39 3 1 DC N1 3 2 DG N9 4.380 4.080 4.680 4.452 4.337 4.615 . 0 0 "[ . 1]" 2
40 3 1 DC C4 3 2 DG N1 4.380 4.080 4.680 4.405 4.160 4.773 0.093 5 0 "[ . 1]" 2
41 3 2 DG N9 3 3 DG N9 4.380 4.080 4.680 4.532 4.409 4.648 . 0 0 "[ . 1]" 2
42 3 2 DG N1 3 3 DG N1 3.390 3.090 3.690 3.463 3.301 3.583 . 0 0 "[ . 1]" 2
43 3 3 DG N9 3 4 DA N9 4.380 4.080 4.680 4.525 4.351 4.684 0.004 9 0 "[ . 1]" 2
44 3 3 DG N1 3 4 DA N1 3.400 3.100 3.700 3.579 3.501 3.696 . 0 0 "[ . 1]" 2
45 3 4 DA N9 3 5 DA N9 4.380 4.080 4.680 4.531 4.452 4.713 0.033 6 0 "[ . 1]" 2
46 3 4 DA N1 3 5 DA N1 3.390 3.090 3.690 3.497 3.309 3.631 . 0 0 "[ . 1]" 2
47 3 5 DA N9 3 6 DA N9 4.380 4.080 4.680 4.418 4.290 4.601 . 0 0 "[ . 1]" 2
48 3 5 DA N1 3 6 DA N1 3.390 3.090 3.690 3.378 3.252 3.642 . 0 0 "[ . 1]" 2
49 3 6 DA N9 3 7 DA N9 4.380 4.080 4.680 4.322 4.218 4.432 . 0 0 "[ . 1]" 2
50 3 6 DA N1 3 7 DA N1 3.390 3.090 3.690 3.400 3.275 3.496 . 0 0 "[ . 1]" 2
51 3 7 DA N9 3 8 DG N9 4.380 4.080 4.680 4.420 4.301 4.530 . 0 0 "[ . 1]" 2
52 3 7 DA N1 3 8 DG N1 3.390 3.090 3.690 3.288 3.213 3.389 . 0 0 "[ . 1]" 2
53 3 8 DG N9 3 9 DT N1 4.380 4.080 4.680 4.413 4.289 4.534 . 0 0 "[ . 1]" 2
54 3 8 DG N9 3 9 DT C4 4.550 4.250 4.850 3.820 3.727 3.911 0.523 6 2 "[ -.+ 1]" 2
55 3 9 DT N1 3 10 DA N9 4.380 4.080 4.680 4.146 4.024 4.265 0.056 8 0 "[ . 1]" 2
56 3 9 DT C4 3 10 DA N1 4.380 4.080 4.680 4.035 3.996 4.126 0.084 8 0 "[ . 1]" 2
57 3 10 DA N9 3 11 DT N1 4.380 4.080 4.680 4.654 4.586 4.733 0.053 1 0 "[ . 1]" 2
58 3 10 DA N1 3 11 DT C4 4.560 4.260 4.860 4.532 4.219 4.876 0.041 7 0 "[ . 1]" 2
59 3 11 DT N1 3 12 DA N9 4.380 4.080 4.680 4.265 4.130 4.376 . 0 0 "[ . 1]" 2
60 3 11 DT C4 3 12 DA N1 4.380 4.080 4.680 4.311 4.105 4.489 . 0 0 "[ . 1]" 2
61 3 12 DA N9 3 13 DC N1 4.380 4.080 4.680 4.192 4.062 4.302 0.018 7 0 "[ . 1]" 2
62 3 12 DA N1 3 13 DC C4 4.520 4.220 4.820 4.723 4.527 4.892 0.072 1 0 "[ . 1]" 2
63 3 13 DC N1 3 14 DT N1 4.380 4.080 4.680 4.630 4.513 4.707 0.027 2 0 "[ . 1]" 2
64 3 13 DC C4 3 14 DT C4 3.870 3.570 4.170 4.173 3.965 4.272 0.102 8 0 "[ . 1]" 2
65 3 14 DT N1 3 15 DT N1 4.380 4.080 4.680 4.550 4.368 4.703 0.023 6 0 "[ . 1]" 2
66 3 14 DT C4 3 15 DT C4 3.910 3.610 4.210 4.039 3.689 4.254 0.044 2 0 "[ . 1]" 2
67 3 15 DT N1 3 16 DT N1 4.380 4.080 4.680 4.507 4.344 4.600 . 0 0 "[ . 1]" 2
68 3 15 DT C4 3 16 DT C4 3.910 3.610 4.210 3.968 3.734 4.193 . 0 0 "[ . 1]" 2
69 3 16 DT N1 3 17 DT N1 4.380 4.080 4.680 4.305 4.230 4.399 . 0 0 "[ . 1]" 2
70 3 16 DT C4 3 17 DT C4 3.910 3.610 4.210 3.786 3.668 3.931 . 0 0 "[ . 1]" 2
71 3 17 DT N1 3 18 DC N1 4.380 4.080 4.680 4.253 4.166 4.375 . 0 0 "[ . 1]" 2
72 3 17 DT C4 3 18 DC C4 3.930 3.630 4.230 3.940 3.828 4.096 . 0 0 "[ . 1]" 2
73 3 18 DC N1 3 19 DC N1 4.380 4.080 4.680 4.651 4.563 4.746 0.066 2 0 "[ . 1]" 2
74 3 18 DC C4 3 19 DC C4 3.890 3.590 4.190 4.550 4.479 4.720 0.530 4 1 "[ +. 1]" 2
75 3 19 DC N1 3 20 DG N9 4.380 4.080 4.680 4.560 4.432 4.706 0.026 10 0 "[ . 1]" 2
76 3 19 DC C4 3 20 DG N1 4.380 4.080 4.680 4.406 4.170 4.610 . 0 0 "[ . 1]" 2
77 2 1 DC N1 2 2 DG N9 4.380 4.080 4.680 4.468 4.247 4.632 . 0 0 "[ . 1]" 2
78 2 1 DC C4 2 2 DG N1 4.380 4.080 4.680 4.354 4.137 4.607 . 0 0 "[ . 1]" 2
79 2 2 DG N9 2 3 DG N9 4.380 4.080 4.680 4.511 4.348 4.653 . 0 0 "[ . 1]" 2
80 2 2 DG N1 2 3 DG N1 3.390 3.090 3.690 3.579 3.452 3.717 0.027 10 0 "[ . 1]" 2
81 2 3 DG N9 2 4 DA N9 4.380 4.080 4.680 4.466 4.363 4.535 . 0 0 "[ . 1]" 2
82 2 3 DG N1 2 4 DA N1 3.400 3.100 3.700 3.360 3.233 3.501 . 0 0 "[ . 1]" 2
83 2 4 DA N9 2 5 DA N9 4.380 4.080 4.680 4.340 4.248 4.445 . 0 0 "[ . 1]" 2
84 2 4 DA N1 2 5 DA N1 3.390 3.090 3.690 3.199 3.120 3.271 . 0 0 "[ . 1]" 2
85 2 5 DA N9 2 6 DA N9 4.380 4.080 4.680 4.340 4.232 4.439 . 0 0 "[ . 1]" 2
86 2 5 DA N1 2 6 DA N1 3.390 3.090 3.690 3.517 3.353 3.671 . 0 0 "[ . 1]" 2
87 2 6 DA N9 2 7 DA N9 4.380 4.080 4.680 4.327 4.218 4.529 . 0 0 "[ . 1]" 2
88 2 6 DA N1 2 7 DA N1 3.390 3.090 3.690 3.687 3.562 3.771 0.081 6 0 "[ . 1]" 2
89 2 7 DA N9 2 8 DG N9 4.380 4.080 4.680 4.411 4.161 4.626 . 0 0 "[ . 1]" 2
90 2 7 DA N1 2 8 DG N1 3.390 3.090 3.690 3.614 3.366 3.765 0.075 8 0 "[ . 1]" 2
91 2 8 DG N9 2 9 DT N1 4.380 4.080 4.680 4.683 4.598 4.815 0.135 8 0 "[ . 1]" 2
92 2 8 DG N1 2 9 DT C4 4.550 4.250 4.850 4.295 3.962 4.596 0.288 3 0 "[ . 1]" 2
93 2 9 DT N1 2 10 DA N9 4.380 4.080 4.680 4.410 4.353 4.451 . 0 0 "[ . 1]" 2
94 2 9 DT C4 2 10 DA N1 4.380 4.080 4.680 4.669 4.476 4.808 0.128 3 0 "[ . 1]" 2
95 2 10 DA N9 2 11 DT N1 4.380 4.080 4.680 4.462 4.327 4.648 . 0 0 "[ . 1]" 2
96 2 10 DA N1 2 11 DT C4 4.560 4.260 4.860 4.773 4.540 4.924 0.064 5 0 "[ . 1]" 2
97 2 11 DT N1 2 12 DA N9 4.380 4.080 4.680 4.441 4.346 4.564 . 0 0 "[ . 1]" 2
98 2 11 DT C4 2 12 DA N1 4.380 4.080 4.680 4.686 4.664 4.717 0.037 3 0 "[ . 1]" 2
99 2 12 DA N9 2 13 DC N1 4.380 4.080 4.680 4.111 4.035 4.230 0.045 7 0 "[ . 1]" 2
100 2 12 DA N1 2 13 DC C4 4.520 4.220 4.820 4.182 4.106 4.255 0.114 8 0 "[ . 1]" 2
101 2 13 DC N1 2 14 DT N1 4.380 4.080 4.680 4.300 4.167 4.376 . 0 0 "[ . 1]" 2
102 2 13 DC C4 2 14 DT C4 3.870 3.570 4.170 3.513 3.445 3.559 0.125 9 0 "[ . 1]" 2
103 2 14 DT N1 2 15 DT N1 4.380 4.080 4.680 4.497 4.427 4.596 . 0 0 "[ . 1]" 2
104 2 14 DT C4 2 15 DT C4 3.910 3.610 4.210 4.232 4.142 4.291 0.081 7 0 "[ . 1]" 2
105 2 15 DT N1 2 16 DT N1 4.380 4.080 4.680 4.477 4.379 4.578 . 0 0 "[ . 1]" 2
106 2 15 DT C4 2 16 DT C4 3.910 3.610 4.210 4.123 3.896 4.222 0.012 10 0 "[ . 1]" 2
107 2 16 DT N1 2 17 DT N1 4.380 4.080 4.680 4.272 4.108 4.405 . 0 0 "[ . 1]" 2
108 2 16 DT C4 2 17 DT C4 3.910 3.610 4.210 3.825 3.609 4.053 0.001 6 0 "[ . 1]" 2
109 2 17 DT N1 2 18 DC N1 4.380 4.080 4.680 4.382 4.263 4.519 . 0 0 "[ . 1]" 2
110 2 17 DT C4 2 18 DC C4 3.910 3.610 4.210 4.103 3.952 4.213 0.003 1 0 "[ . 1]" 2
111 2 18 DC N1 2 19 DC N1 4.380 4.080 4.680 4.451 4.246 4.551 . 0 0 "[ . 1]" 2
112 2 18 DC C4 2 19 DC C4 4.890 4.590 5.190 4.152 3.976 4.248 0.614 9 1 "[ . +1]" 2
113 2 19 DC N1 2 20 DG N9 4.380 4.080 4.680 4.622 4.425 4.714 0.034 6 0 "[ . 1]" 2
114 2 19 DC C4 2 20 DG N1 4.380 4.080 4.680 4.593 4.365 4.760 0.080 5 0 "[ . 1]" 2
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