NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
599127 |
2nay   |
25954 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nay
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 132
_Distance_constraint_stats_list.Viol_count 306
_Distance_constraint_stats_list.Viol_total 1247.961
_Distance_constraint_stats_list.Viol_max 1.453
_Distance_constraint_stats_list.Viol_rms 0.1132
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0236
_Distance_constraint_stats_list.Viol_average_violations_only 0.2039
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 CYS 4.666 0.306 2 0 "[ . 1 . 2]"
1 3 CYS 21.723 1.453 12 20 [********-**+********]
1 4 SER 0.455 0.135 16 0 "[ . 1 . 2]"
1 5 ASN 5.282 0.460 9 0 "[ . 1 . 2]"
1 6 PRO 2.635 0.306 2 0 "[ . 1 . 2]"
1 7 ALA 4.049 0.460 9 0 "[ . 1 . 2]"
1 8 CYS 4.144 0.835 14 1 "[ . 1 +. 2]"
1 9 ILE 5.741 0.262 4 0 "[ . 1 . 2]"
1 10 LEU 6.392 0.513 16 4 "[ . 1 *-.+ *2]"
1 11 ASN 0.517 0.108 20 0 "[ . 1 . 2]"
1 12 ASN 9.955 0.657 1 4 "[+ .* * 1 . -2]"
1 13 PRO 6.890 0.835 14 4 "[* .* - 1 +. 2]"
1 14 ASN 25.988 1.453 12 20 [**-********+********]
1 15 GLN 14.825 0.521 19 1 "[ . 1 . +2]"
1 16 CYS 0.000 0.000 . 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 1 GLY QA 1 3 CYS H 3.520 . 4.537 3.353 3.041 4.103 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS H 1 2 CYS HA 2.724 . 3.651 2.784 2.251 2.949 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS H 1 2 CYS QB 2.378 . 3.085 2.681 2.342 3.313 0.228 3 0 "[ . 1 . 2]" 1
4 1 2 CYS H 1 3 CYS H 4.021 . 6.042 2.614 2.067 3.412 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS HA 1 2 CYS QB 2.660 . 3.175 2.383 2.291 2.435 . 0 0 "[ . 1 . 2]" 1
6 1 2 CYS HA 1 6 PRO HD2 2.234 . 2.858 2.911 2.524 3.164 0.306 2 0 "[ . 1 . 2]" 1
7 1 2 CYS HA 1 6 PRO HD3 2.396 . 3.114 2.351 1.971 2.884 . 0 0 "[ . 1 . 2]" 1
8 1 2 CYS HA 1 8 CYS H 3.328 . 4.712 4.346 4.024 4.802 0.090 1 0 "[ . 1 . 2]" 1
9 1 2 CYS HA 1 14 ASN QD 3.676 . 5.365 4.670 4.219 5.031 . 0 0 "[ . 1 . 2]" 1
10 1 2 CYS QB 1 6 PRO HD3 4.000 . 6.000 3.935 3.396 4.821 . 0 0 "[ . 1 . 2]" 1
11 1 2 CYS QB 1 8 CYS H 2.837 . 4.643 3.913 3.827 4.002 . 0 0 "[ . 1 . 2]" 1
12 1 2 CYS QB 1 8 CYS QB 2.601 . 3.447 1.768 1.692 1.847 0.154 16 0 "[ . 1 . 2]" 1
13 1 2 CYS QB 1 14 ASN QD 2.896 . 3.736 2.048 1.790 2.384 0.058 7 0 "[ . 1 . 2]" 1
14 1 3 CYS H 1 3 CYS HA 2.477 . 3.244 2.910 2.845 2.951 . 0 0 "[ . 1 . 2]" 1
15 1 3 CYS H 1 3 CYS QB 2.288 . 2.942 2.375 2.114 2.614 . 0 0 "[ . 1 . 2]" 1
16 1 3 CYS H 1 4 SER H 2.606 . 3.455 2.272 2.015 2.568 . 0 0 "[ . 1 . 2]" 1
17 1 3 CYS H 1 16 CYS QB 3.359 . 4.769 4.270 3.180 4.650 . 0 0 "[ . 1 . 2]" 1
18 1 3 CYS HA 1 15 GLN HE21 2.617 . 3.473 2.879 1.929 3.541 0.068 16 0 "[ . 1 . 2]" 1
19 1 3 CYS QB 1 4 SER H 3.227 . 4.529 2.905 2.035 3.473 . 0 0 "[ . 1 . 2]" 1
20 1 3 CYS QB 1 14 ASN QD 2.887 . 3.929 5.001 4.518 5.382 1.453 12 20 [********-**+********] 1
21 1 4 SER H 1 4 SER HA 2.681 . 3.579 2.911 2.858 2.947 . 0 0 "[ . 1 . 2]" 1
22 1 4 SER H 1 4 SER HB2 2.287 . 2.941 2.724 2.515 3.076 0.135 16 0 "[ . 1 . 2]" 1
23 1 4 SER H 1 4 SER HB3 3.020 . 4.160 2.849 2.463 3.756 . 0 0 "[ . 1 . 2]" 1
24 1 4 SER H 1 15 GLN HE21 2.118 . 6.000 5.368 4.400 6.061 0.061 20 0 "[ . 1 . 2]" 1
25 1 4 SER HA 1 4 SER HB3 2.891 . 3.936 2.882 2.422 3.038 . 0 0 "[ . 1 . 2]" 1
26 1 4 SER HA 1 5 ASN H 3.535 . 5.097 3.214 2.131 3.570 . 0 0 "[ . 1 . 2]" 1
27 1 5 ASN H 1 5 ASN HA 2.793 . 3.768 2.613 2.229 2.947 . 0 0 "[ . 1 . 2]" 1
28 1 5 ASN H 1 5 ASN HB2 2.339 . 6.000 3.355 2.475 3.724 . 0 0 "[ . 1 . 2]" 1
29 1 5 ASN H 1 5 ASN HB3 2.933 . 4.008 3.220 2.583 3.594 . 0 0 "[ . 1 . 2]" 1
30 1 5 ASN H 1 9 ILE HG13 3.409 . 4.862 4.120 2.561 4.609 . 0 0 "[ . 1 . 2]" 1
31 1 5 ASN HA 1 5 ASN HB2 2.298 . 2.958 2.410 2.328 2.514 . 0 0 "[ . 1 . 2]" 1
32 1 5 ASN HA 1 5 ASN HB3 2.819 . 3.812 3.018 3.000 3.028 . 0 0 "[ . 1 . 2]" 1
33 1 5 ASN HA 1 9 ILE H 2.374 . 6.000 3.744 3.110 4.118 . 0 0 "[ . 1 . 2]" 1
34 1 5 ASN HA 1 9 ILE MD 2.484 . 3.255 2.488 1.914 3.279 0.024 6 0 "[ . 1 . 2]" 1
35 1 5 ASN HA 1 9 ILE HG12 2.494 . 3.271 2.202 1.860 2.542 . 0 0 "[ . 1 . 2]" 1
36 1 5 ASN HB2 1 12 ASN HD22 5.371 . 8.977 9.031 8.176 9.137 0.160 11 0 "[ . 1 . 2]" 1
37 1 5 ASN HD21 1 7 ALA MB 3.944 . 5.888 6.032 5.645 6.348 0.460 9 0 "[ . 1 . 2]" 1
38 1 6 PRO HA 1 6 PRO QB 2.282 . 2.933 2.183 2.173 2.200 . 0 0 "[ . 1 . 2]" 1
39 1 6 PRO HA 1 6 PRO HD2 3.593 . 5.206 3.924 3.850 4.088 . 0 0 "[ . 1 . 2]" 1
40 1 6 PRO QB 1 6 PRO HD2 3.081 . 3.567 3.320 3.017 3.515 . 0 0 "[ . 1 . 2]" 1
41 1 6 PRO QB 1 6 PRO HD3 3.172 . 4.429 3.407 3.040 3.557 . 0 0 "[ . 1 . 2]" 1
42 1 6 PRO QB 1 7 ALA H 3.133 . 4.202 2.042 1.817 2.807 0.089 9 0 "[ . 1 . 2]" 1
43 1 6 PRO HD2 1 6 PRO HG2 2.435 . 3.176 2.272 2.253 2.327 . 0 0 "[ . 1 . 2]" 1
44 1 6 PRO HD3 1 6 PRO HG2 2.556 . 3.373 2.807 2.685 2.950 . 0 0 "[ . 1 . 2]" 1
45 1 6 PRO HG2 1 7 ALA H 2.653 . 3.533 2.657 1.883 3.573 0.040 16 0 "[ . 1 . 2]" 1
46 1 7 ALA H 1 7 ALA HA 2.520 . 3.314 2.885 2.803 2.932 . 0 0 "[ . 1 . 2]" 1
47 1 7 ALA H 1 7 ALA MB 2.256 . 2.892 2.566 2.240 2.900 0.008 10 0 "[ . 1 . 2]" 1
48 1 7 ALA HA 1 7 ALA MB 2.283 . 2.934 2.122 2.115 2.134 . 0 0 "[ . 1 . 2]" 1
49 1 7 ALA HA 1 9 ILE H 3.843 . 5.689 3.965 3.591 4.365 . 0 0 "[ . 1 . 2]" 1
50 1 7 ALA HA 1 10 LEU H 3.740 . 5.489 3.532 2.955 4.017 . 0 0 "[ . 1 . 2]" 1
51 1 7 ALA HA 1 10 LEU HB2 3.059 . 4.229 3.567 2.860 4.526 0.297 12 0 "[ . 1 . 2]" 1
52 1 7 ALA HA 1 10 LEU HB3 3.718 . 5.446 3.948 2.553 5.188 . 0 0 "[ . 1 . 2]" 1
53 1 8 CYS H 1 8 CYS HA 2.621 . 3.479 2.775 2.694 2.921 . 0 0 "[ . 1 . 2]" 1
54 1 8 CYS H 1 8 CYS QB 2.501 . 3.213 2.285 2.129 2.457 . 0 0 "[ . 1 . 2]" 1
55 1 8 CYS H 1 9 ILE HG12 3.081 . 4.268 3.803 3.196 4.000 . 0 0 "[ . 1 . 2]" 1
56 1 8 CYS H 1 10 LEU H 3.209 . 4.496 4.311 3.899 4.565 0.069 12 0 "[ . 1 . 2]" 1
57 1 8 CYS HA 1 8 CYS QB 2.566 . 3.093 2.431 2.338 2.492 . 0 0 "[ . 1 . 2]" 1
58 1 8 CYS HA 1 11 ASN QB 2.803 . 3.785 3.577 2.961 3.816 0.031 19 0 "[ . 1 . 2]" 1
59 1 8 CYS HA 1 11 ASN HD22 3.241 . 4.554 4.074 3.203 4.662 0.108 20 0 "[ . 1 . 2]" 1
60 1 8 CYS HA 1 13 PRO HG2 2.446 . 3.194 3.181 2.494 4.029 0.835 14 1 "[ . 1 +. 2]" 1
61 1 8 CYS QB 1 9 ILE H 2.504 . 3.288 2.632 2.242 2.895 . 0 0 "[ . 1 . 2]" 1
62 1 8 CYS QB 1 9 ILE MD 4.583 . 7.209 2.697 2.480 2.961 . 0 0 "[ . 1 . 2]" 1
63 1 8 CYS QB 1 9 ILE MG 4.836 . 7.760 4.753 4.623 4.925 . 0 0 "[ . 1 . 2]" 1
64 1 8 CYS QB 1 14 ASN QD 3.393 . 4.832 3.977 3.149 4.216 . 0 0 "[ . 1 . 2]" 1
65 1 9 ILE H 1 9 ILE HA 2.510 . 3.297 2.815 2.748 2.899 . 0 0 "[ . 1 . 2]" 1
66 1 9 ILE H 1 9 ILE MD 2.424 . 3.159 2.421 2.248 2.925 . 0 0 "[ . 1 . 2]" 1
67 1 9 ILE H 1 9 ILE HG12 2.120 . 2.682 1.721 1.651 1.864 . 0 0 "[ . 1 . 2]" 1
68 1 9 ILE H 1 10 LEU H 2.615 . 3.470 2.624 2.349 2.833 . 0 0 "[ . 1 . 2]" 1
69 1 9 ILE HA 1 9 ILE MD 2.486 . 3.259 2.359 2.223 2.480 . 0 0 "[ . 1 . 2]" 1
70 1 9 ILE HA 1 9 ILE HG12 2.433 . 6.000 3.391 3.255 3.460 . 0 0 "[ . 1 . 2]" 1
71 1 9 ILE HA 1 9 ILE MG 2.579 . 3.410 2.219 2.191 2.271 . 0 0 "[ . 1 . 2]" 1
72 1 9 ILE HA 1 10 LEU H 2.980 . 4.090 3.493 3.428 3.560 . 0 0 "[ . 1 . 2]" 1
73 1 9 ILE HA 1 12 ASN HD22 5.282 . 8.769 3.463 2.638 4.702 . 0 0 "[ . 1 . 2]" 1
74 1 9 ILE HA 1 15 GLN HB2 2.840 . 3.848 3.971 3.886 4.068 0.220 5 0 "[ . 1 . 2]" 1
75 1 9 ILE HB 1 9 ILE MG 1.995 . 2.493 2.126 2.122 2.128 . 0 0 "[ . 1 . 2]" 1
76 1 9 ILE MD 1 9 ILE HG12 1.988 . 2.482 2.117 2.106 2.121 . 0 0 "[ . 1 . 2]" 1
77 1 9 ILE MD 1 9 ILE MG 2.353 . 3.045 1.998 1.956 2.043 . 0 0 "[ . 1 . 2]" 1
78 1 9 ILE MD 1 10 LEU H 3.101 . 4.303 4.316 4.236 4.367 0.064 6 0 "[ . 1 . 2]" 1
79 1 9 ILE MD 1 15 GLN QG 2.330 . 3.009 2.173 1.880 2.453 . 0 0 "[ . 1 . 2]" 1
80 1 9 ILE HG12 1 10 LEU H 2.589 . 3.427 3.566 3.499 3.689 0.262 4 0 "[ . 1 . 2]" 1
81 1 9 ILE MG 1 10 LEU H 4.821 . 7.727 3.928 3.522 4.127 . 0 0 "[ . 1 . 2]" 1
82 1 9 ILE MG 1 15 GLN QG 2.145 . 2.720 2.286 1.909 2.608 . 0 0 "[ . 1 . 2]" 1
83 1 10 LEU H 1 10 LEU HA 2.957 . 4.050 2.811 2.740 2.892 . 0 0 "[ . 1 . 2]" 1
84 1 10 LEU H 1 10 LEU HB2 2.532 . 3.333 2.403 2.297 2.580 . 0 0 "[ . 1 . 2]" 1
85 1 10 LEU H 1 10 LEU HB3 3.056 . 4.223 2.740 2.444 3.579 . 0 0 "[ . 1 . 2]" 1
86 1 10 LEU HA 1 10 LEU HB2 2.652 . 3.531 2.573 2.424 3.009 . 0 0 "[ . 1 . 2]" 1
87 1 10 LEU HA 1 10 LEU HB3 2.607 . 3.457 2.947 2.553 3.023 . 0 0 "[ . 1 . 2]" 1
88 1 10 LEU HA 1 10 LEU MD1 2.568 . 3.392 2.532 1.997 3.777 0.385 12 0 "[ . 1 . 2]" 1
89 1 10 LEU HA 1 11 ASN H 3.009 . 4.141 3.481 2.390 3.577 . 0 0 "[ . 1 . 2]" 1
90 1 10 LEU HB2 1 10 LEU MD1 2.122 . 2.685 2.512 2.202 3.198 0.513 16 4 "[ . 1 *-.+ *2]" 1
91 1 10 LEU HB2 1 11 ASN H 3.280 . 4.624 3.696 2.503 4.621 . 0 0 "[ . 1 . 2]" 1
92 1 10 LEU HB3 1 11 ASN H 3.994 . 5.988 2.805 2.204 4.343 . 0 0 "[ . 1 . 2]" 1
93 1 10 LEU MD1 1 10 LEU HG 2.891 . 3.936 2.125 2.119 2.127 . 0 0 "[ . 1 . 2]" 1
94 1 11 ASN H 1 11 ASN HA 2.466 . 3.226 2.912 2.732 2.949 . 0 0 "[ . 1 . 2]" 1
95 1 11 ASN H 1 11 ASN QB 3.148 . 3.538 2.469 2.271 3.085 . 0 0 "[ . 1 . 2]" 1
96 1 11 ASN H 1 12 ASN H 2.417 . 3.147 2.130 1.886 2.427 . 0 0 "[ . 1 . 2]" 1
97 1 11 ASN HA 1 11 ASN QB 4.074 . 6.149 2.368 2.324 2.418 . 0 0 "[ . 1 . 2]" 1
98 1 11 ASN HA 1 12 ASN H 3.072 . 4.251 3.374 3.306 3.501 . 0 0 "[ . 1 . 2]" 1
99 1 11 ASN QB 1 11 ASN HD21 3.828 . 4.268 3.236 3.201 3.290 . 0 0 "[ . 1 . 2]" 1
100 1 11 ASN QB 1 12 ASN HD22 5.369 . 8.972 6.261 4.589 7.034 . 0 0 "[ . 1 . 2]" 1
101 1 11 ASN QB 1 13 PRO QD 2.810 . 3.797 2.236 1.936 2.901 . 0 0 "[ . 1 . 2]" 1
102 1 12 ASN H 1 12 ASN HA 2.489 . 3.263 2.253 2.239 2.269 . 0 0 "[ . 1 . 2]" 1
103 1 12 ASN H 1 12 ASN HB2 2.394 . 6.000 3.382 2.940 3.635 . 0 0 "[ . 1 . 2]" 1
104 1 12 ASN H 1 13 PRO QD 3.192 . 3.768 2.157 1.944 2.407 . 0 0 "[ . 1 . 2]" 1
105 1 12 ASN H 1 15 GLN QG 3.223 . 4.521 4.770 4.382 5.042 0.521 19 1 "[ . 1 . +2]" 1
106 1 12 ASN HA 1 12 ASN HD22 3.919 . 5.839 2.641 1.893 3.982 0.106 16 0 "[ . 1 . 2]" 1
107 1 12 ASN HA 1 13 PRO QD 2.352 . 3.044 2.608 2.397 2.769 . 0 0 "[ . 1 . 2]" 1
108 1 12 ASN HA 1 14 ASN H 3.137 . 4.367 3.910 2.967 4.497 0.130 4 0 "[ . 1 . 2]" 1
109 1 12 ASN HB2 1 13 PRO HA 3.701 . 5.413 5.259 4.939 6.070 0.657 1 3 "[+ .* - 1 . 2]" 1
110 1 13 PRO HA 1 13 PRO HB3 2.263 . 2.903 2.290 2.260 2.331 . 0 0 "[ . 1 . 2]" 1
111 1 13 PRO HA 1 13 PRO QD 3.172 . 4.429 3.500 3.399 3.544 . 0 0 "[ . 1 . 2]" 1
112 1 13 PRO HA 1 14 ASN H 2.710 . 3.628 3.496 3.312 3.562 . 0 0 "[ . 1 . 2]" 1
113 1 13 PRO HB2 1 13 PRO QD 2.967 . 4.067 3.236 2.883 3.553 . 0 0 "[ . 1 . 2]" 1
114 1 13 PRO HB2 1 14 ASN H 2.867 . 3.894 2.801 2.070 3.962 0.068 6 0 "[ . 1 . 2]" 1
115 1 13 PRO HB2 1 15 GLN H 2.769 . 6.000 5.122 4.505 5.901 . 0 0 "[ . 1 . 2]" 1
116 1 13 PRO HB3 1 13 PRO QD 3.280 . 3.993 3.294 2.873 3.511 . 0 0 "[ . 1 . 2]" 1
117 1 13 PRO HB3 1 14 ASN H 3.205 . 4.489 3.870 3.558 4.381 . 0 0 "[ . 1 . 2]" 1
118 1 13 PRO HB3 1 15 GLN H 4.051 . 6.103 6.224 5.993 6.428 0.325 6 0 "[ . 1 . 2]" 1
119 1 13 PRO QD 1 13 PRO HG2 2.142 . 2.284 2.192 2.176 2.229 . 0 0 "[ . 1 . 2]" 1
120 1 13 PRO QD 1 14 ASN H 2.898 . 3.948 2.100 1.841 2.501 0.155 2 0 "[ . 1 . 2]" 1
121 1 13 PRO HG2 1 14 ASN H 2.583 . 3.417 2.836 1.868 3.333 . 0 0 "[ . 1 . 2]" 1
122 1 14 ASN H 1 14 ASN HA 2.523 . 3.319 2.911 2.833 2.942 . 0 0 "[ . 1 . 2]" 1
123 1 14 ASN H 1 14 ASN HB2 2.410 . 3.136 3.182 2.699 3.755 0.619 14 4 "[ - . * 1 +. *]" 1
124 1 14 ASN HA 1 15 GLN H 3.227 . 4.529 3.411 2.371 3.583 . 0 0 "[ . 1 . 2]" 1
125 1 14 ASN HB2 1 15 GLN H 3.597 . 5.215 3.676 3.047 4.645 . 0 0 "[ . 1 . 2]" 1
126 1 14 ASN HB2 1 15 GLN HE22 4.879 . 7.855 7.381 6.744 7.740 . 0 0 "[ . 1 . 2]" 1
127 1 15 GLN H 1 15 GLN HA 2.731 . 3.663 2.352 2.227 2.889 . 0 0 "[ . 1 . 2]" 1
128 1 15 GLN H 1 15 GLN HB2 2.434 . 3.174 2.875 2.157 3.069 . 0 0 "[ . 1 . 2]" 1
129 1 15 GLN H 1 15 GLN HE22 2.950 . 4.038 4.238 4.106 4.441 0.403 13 0 "[ . 1 . 2]" 1
130 1 15 GLN H 1 15 GLN QG 3.133 . 4.360 3.755 3.532 3.953 . 0 0 "[ . 1 . 2]" 1
131 1 15 GLN HB2 1 15 GLN HE22 4.177 . 6.358 3.904 3.644 4.016 . 0 0 "[ . 1 . 2]" 1
132 1 16 CYS H 1 16 CYS QB 2.609 . 3.460 2.802 2.197 3.144 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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