NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
515031 |
2ldc   |
17658 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ldc
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 264
_Distance_constraint_stats_list.Viol_count 698
_Distance_constraint_stats_list.Viol_total 2850.974
_Distance_constraint_stats_list.Viol_max 2.731
_Distance_constraint_stats_list.Viol_rms 0.3024
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1080
_Distance_constraint_stats_list.Viol_average_violations_only 0.4084
_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 HIS 125.931 2.731 6 10 [***-*+****]
1 3 . 6.592 0.897 5 1 "[ + 1]"
1 4 ILE 71.543 2.192 6 10 [*-***+****]
1 5 LEU 128.580 2.731 6 10 [***-*+****]
1 6 HIS 68.071 1.737 8 10 [**-****+**]
1 7 . 6.862 0.764 4 4 "[* *+. -]"
1 8 LEU 42.396 2.410 8 10 [****-**+**]
1 9 LEU 52.310 2.108 2 5 "[ +-** * 1]"
1 10 GLN 13.359 0.702 2 3 "[ +*-. 1]"
1 11 ASP 2.197 0.269 3 0 "[ . 1]"
1 12 SER 5.825 2.410 8 1 "[ . + 1]"
1 13 NH2 3.131 0.269 3 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 2 HIS H 1 2 HIS HA 0.000 . 2.974 2.919 2.884 2.956 . 0 0 "[ . 1]" 1
2 1 2 HIS H 1 2 HIS QB 0.000 . 2.629 2.434 2.269 2.930 0.300 4 0 "[ . 1]" 1
3 1 2 HIS H 1 2 HIS HD2 0.000 . 4.724 5.225 4.624 5.428 0.705 10 8 "[**- * ***+]" 1
4 1 2 HIS H 1 4 ILE H 0.000 . 4.273 4.498 4.103 5.050 0.777 6 1 "[ .+ 1]" 1
5 1 2 HIS H 1 4 ILE MD 0.000 . 3.497 3.930 3.395 4.408 0.911 3 6 "[ -+ ** **1]" 1
6 1 2 HIS H 1 4 ILE QG 0.000 . 4.410 5.565 4.201 6.603 2.192 6 8 "[** *.+*-**]" 1
7 1 2 HIS HA 1 2 HIS QB 0.000 . 2.576 2.406 2.167 2.481 . 0 0 "[ . 1]" 1
8 1 2 HIS HA 1 2 HIS HD2 0.000 . 4.095 4.367 4.194 4.791 0.696 4 2 "[ +.- 1]" 1
9 1 2 HIS HA 1 2 HIS HE1 0.000 . 4.830 5.089 4.730 6.306 1.476 6 2 "[ -.+ 1]" 1
10 1 2 HIS HA 1 3 . HN 0.000 . 3.491 3.459 3.269 3.566 0.075 1 0 "[ . 1]" 1
11 1 2 HIS HA 1 4 ILE H 0.000 . 3.905 4.238 3.637 4.609 0.704 2 4 "[ +* . -*1]" 1
12 1 2 HIS HA 1 4 ILE HB 0.000 . 4.795 5.151 4.412 5.971 1.177 8 4 "[ ** . +-1]" 1
13 1 2 HIS HA 1 4 ILE MD 0.000 . 3.829 3.998 2.766 4.971 1.142 3 3 "[ + - * 1]" 1
14 1 2 HIS HA 1 4 ILE QG 0.000 . 4.350 5.268 3.484 6.292 1.942 2 7 "[*+ -.** **]" 1
15 1 2 HIS HA 1 5 LEU H 0.000 . 3.425 3.438 3.150 3.904 0.479 5 0 "[ . 1]" 1
16 1 2 HIS HA 1 5 LEU QB 0.000 . 3.341 2.974 2.527 4.738 1.396 5 1 "[ + 1]" 1
17 1 2 HIS HA 1 5 LEU QD 0.000 . 3.108 3.201 2.819 3.609 0.502 4 1 "[ +. 1]" 1
18 1 2 HIS HA 1 5 LEU HG 0.000 . 4.485 5.229 3.480 5.814 1.329 7 9 [****.*+*-*] 1
19 1 2 HIS HA 1 6 HIS HD2 0.000 . 4.785 5.438 4.996 5.897 1.112 4 7 "[* -+*** *]" 1
20 1 2 HIS QB 1 2 HIS HD2 0.000 . 2.789 2.636 2.578 2.662 . 0 0 "[ . 1]" 1
21 1 2 HIS QB 1 2 HIS HE1 0.000 . 4.561 4.482 4.454 4.502 . 0 0 "[ . 1]" 1
22 1 2 HIS QB 1 3 . HN 0.000 . 3.428 3.133 2.837 3.906 0.478 6 0 "[ . 1]" 1
23 1 2 HIS QB 1 4 ILE H 0.000 . 4.909 5.071 4.713 5.527 0.618 6 1 "[ .+ 1]" 1
24 1 2 HIS QB 1 4 ILE MD 0.000 . 4.761 4.874 4.219 5.447 0.686 3 2 "[ + . - 1]" 1
25 1 2 HIS QB 1 5 LEU H 0.000 . 4.517 4.837 4.004 5.367 0.850 5 1 "[ + 1]" 1
26 1 2 HIS QB 1 5 LEU QD 0.000 . 2.739 3.696 2.580 4.142 1.403 1 8 "[+** - ****]" 1
27 1 2 HIS QB 1 6 HIS H 0.000 . 4.634 5.079 4.480 5.579 0.945 5 4 "[* + * -]" 1
28 1 2 HIS QB 1 6 HIS HD2 0.000 . 3.444 4.007 3.676 4.391 0.947 1 6 "[+ *-* * *]" 1
29 1 2 HIS HD2 1 3 . HN 0.000 . 4.971 5.078 4.871 5.236 0.265 2 0 "[ . 1]" 1
30 1 2 HIS HD2 1 5 LEU QB 0.000 . 4.752 4.194 3.634 5.773 1.021 5 1 "[ + 1]" 1
31 1 2 HIS HD2 1 5 LEU QD 0.000 . 3.467 3.571 3.068 4.027 0.560 6 1 "[ .+ 1]" 1
32 1 2 HIS HD2 1 5 LEU HG 0.000 . 4.993 6.307 4.044 7.149 2.157 6 9 [****.+-***] 1
33 1 2 HIS HD2 1 6 HIS H 0.000 . 4.813 4.913 4.640 5.275 0.463 6 0 "[ . 1]" 1
34 1 2 HIS HD2 1 6 HIS QB 0.000 . 4.467 4.406 4.204 4.576 0.109 10 0 "[ . 1]" 1
35 1 2 HIS HE1 1 5 LEU QB 0.000 . 4.737 5.072 4.290 7.468 2.731 6 3 "[ *-+ 1]" 1
36 1 3 . HN 1 4 ILE H 0.000 . 2.967 2.911 2.782 2.992 0.024 9 0 "[ . 1]" 1
37 1 3 . HN 1 4 ILE MD 0.000 . 3.172 3.214 2.991 3.590 0.418 5 0 "[ . 1]" 1
38 1 3 . HN 1 5 LEU H 0.000 . 4.201 4.347 4.090 5.098 0.897 5 1 "[ + 1]" 1
39 1 3 . HN 1 6 HIS H 0.000 . 4.962 5.066 4.858 5.363 0.401 5 0 "[ . 1]" 1
40 1 4 ILE H 1 4 ILE HA 0.000 . 2.915 2.767 2.715 2.825 . 0 0 "[ . 1]" 1
41 1 4 ILE H 1 4 ILE HB 0.000 . 3.051 3.095 2.945 3.450 0.399 3 0 "[ . 1]" 1
42 1 4 ILE H 1 4 ILE MD 0.000 . 2.430 1.670 1.498 1.989 . 0 0 "[ . 1]" 1
43 1 4 ILE H 1 4 ILE QG 0.000 . 2.570 2.514 2.177 2.653 0.084 1 0 "[ . 1]" 1
44 1 4 ILE H 1 4 ILE MG 0.000 . 3.819 3.711 3.485 3.798 . 0 0 "[ . 1]" 1
45 1 4 ILE H 1 5 LEU H 0.000 . 2.764 2.776 2.622 3.150 0.387 5 0 "[ . 1]" 1
46 1 4 ILE H 1 6 HIS H 0.000 . 4.470 4.235 3.989 4.611 0.141 3 0 "[ . 1]" 1
47 1 4 ILE HA 1 4 ILE HB 0.000 . 3.034 2.986 2.841 3.049 0.016 1 0 "[ . 1]" 1
48 1 4 ILE HA 1 4 ILE MD 0.000 . 3.497 3.353 2.880 3.553 0.057 4 0 "[ . 1]" 1
49 1 4 ILE HA 1 4 ILE QG 0.000 . 2.976 2.950 2.649 3.579 0.603 8 2 "[ - . + 1]" 1
50 1 4 ILE HA 1 4 ILE MG 0.000 . 2.548 2.200 1.981 2.356 . 0 0 "[ . 1]" 1
51 1 4 ILE HA 1 5 LEU H 0.000 . 3.619 3.520 3.478 3.588 . 0 0 "[ . 1]" 1
52 1 4 ILE HA 1 6 HIS H 0.000 . 4.245 4.344 4.049 4.722 0.477 3 0 "[ . 1]" 1
53 1 4 ILE HA 1 7 . HN 0.000 . 3.616 3.438 3.182 3.732 0.116 4 0 "[ . 1]" 1
54 1 4 ILE HA 1 8 LEU H 0.000 . 4.412 4.634 4.416 4.910 0.499 5 0 "[ . 1]" 1
55 1 4 ILE HB 1 4 ILE MD 0.000 . 3.449 2.627 2.234 3.344 . 0 0 "[ . 1]" 1
56 1 4 ILE HB 1 4 ILE QG 0.000 . 2.591 2.371 2.174 2.474 . 0 0 "[ . 1]" 1
57 1 4 ILE HB 1 4 ILE MG 0.000 . 2.181 2.107 2.076 2.133 . 0 0 "[ . 1]" 1
58 1 4 ILE HB 1 5 LEU H 0.000 . 2.697 2.745 2.265 3.156 0.459 8 0 "[ . 1]" 1
59 1 4 ILE HB 1 5 LEU HA 0.000 . 3.832 3.995 3.732 4.192 0.360 2 0 "[ . 1]" 1
60 1 4 ILE HB 1 5 LEU QB 0.000 . 4.571 4.084 3.860 4.380 . 0 0 "[ . 1]" 1
61 1 4 ILE MD 1 4 ILE QG 0.000 . 2.203 1.866 1.845 1.895 . 0 0 "[ . 1]" 1
62 1 4 ILE MD 1 5 LEU H 0.000 . 2.842 3.394 2.741 4.337 1.496 5 4 "[ -* + * 1]" 1
63 1 4 ILE MD 1 5 LEU QB 0.000 . 4.693 4.525 3.878 5.945 1.253 5 1 "[ + 1]" 1
64 1 4 ILE MD 1 6 HIS H 0.000 . 4.951 5.183 4.797 5.671 0.719 3 2 "[ + - 1]" 1
65 1 4 ILE QG 1 4 ILE MG 0.000 . 2.666 2.080 1.920 2.316 . 0 0 "[ . 1]" 1
66 1 4 ILE QG 1 5 LEU H 0.000 . 4.211 3.926 3.138 4.364 0.154 6 0 "[ . 1]" 1
67 1 4 ILE MG 1 5 LEU H 0.000 . 3.910 3.945 3.702 4.268 0.359 8 0 "[ . 1]" 1
68 1 4 ILE MG 1 5 LEU HA 0.000 . 4.296 4.376 4.116 4.985 0.689 8 2 "[ - . + 1]" 1
69 1 4 ILE MG 1 7 . HN 0.000 . 4.906 4.764 4.440 5.113 0.207 3 0 "[ . 1]" 1
70 1 4 ILE MG 1 8 LEU QB 0.000 . 4.405 4.078 3.344 4.719 0.313 8 0 "[ . 1]" 1
71 1 4 ILE MG 1 8 LEU QD 0.000 . 4.081 3.967 3.294 4.629 0.548 5 1 "[ + 1]" 1
72 1 5 LEU H 1 5 LEU HA 0.000 . 2.899 2.795 2.771 2.822 . 0 0 "[ . 1]" 1
73 1 5 LEU H 1 5 LEU QB 0.000 . 2.477 2.204 2.115 2.541 0.064 5 0 "[ . 1]" 1
74 1 5 LEU H 1 5 LEU QD 0.000 . 3.820 3.614 3.084 3.718 . 0 0 "[ . 1]" 1
75 1 5 LEU H 1 5 LEU HG 0.000 . 3.327 4.216 2.258 4.470 1.142 4 9 [***+.****-] 1
76 1 5 LEU H 1 6 HIS H 0.000 . 2.697 2.680 2.598 2.784 0.087 4 0 "[ . 1]" 1
77 1 5 LEU H 1 6 HIS QB 0.000 . 4.727 4.295 4.140 4.465 . 0 0 "[ . 1]" 1
78 1 5 LEU H 1 7 . HN 0.000 . 4.582 4.268 4.066 4.635 0.053 4 0 "[ . 1]" 1
79 1 5 LEU HA 1 5 LEU QB 0.000 . 2.606 2.364 2.168 2.404 . 0 0 "[ . 1]" 1
80 1 5 LEU HA 1 5 LEU QD 0.000 . 3.364 3.109 3.034 3.418 0.054 5 0 "[ . 1]" 1
81 1 5 LEU HA 1 5 LEU HG 0.000 . 2.654 2.683 2.511 3.755 1.102 5 1 "[ + 1]" 1
82 1 5 LEU HA 1 6 HIS H 0.000 . 3.629 3.523 3.470 3.579 . 0 0 "[ . 1]" 1
83 1 5 LEU HA 1 6 HIS HA 0.000 . 4.921 4.848 4.799 4.891 . 0 0 "[ . 1]" 1
84 1 5 LEU HA 1 7 . HN 0.000 . 4.535 4.862 4.435 5.299 0.764 4 4 "[* *+. -]" 1
85 1 5 LEU HA 1 8 LEU H 0.000 . 4.156 4.073 3.801 4.277 0.121 4 0 "[ . 1]" 1
86 1 5 LEU HA 1 8 LEU QB 0.000 . 2.949 3.109 2.861 3.367 0.419 6 0 "[ . 1]" 1
87 1 5 LEU HA 1 8 LEU QD 0.000 . 3.687 3.501 3.116 4.001 0.314 8 0 "[ . 1]" 1
88 1 5 LEU HA 1 8 LEU HG 0.000 . 4.773 5.618 4.050 6.103 1.330 6 9 "[***-*+* **]" 1
89 1 5 LEU HA 1 9 LEU H 0.000 . 4.983 5.013 4.844 5.257 0.274 6 0 "[ . 1]" 1
90 1 5 LEU HA 1 9 LEU QD 0.000 . 4.676 4.179 3.599 4.588 . 0 0 "[ . 1]" 1
91 1 5 LEU HA 1 9 LEU HG 0.000 . 4.555 5.098 4.327 6.662 2.108 2 3 "[ +*-. 1]" 1
92 1 5 LEU QB 1 5 LEU QD 0.000 . 2.304 1.864 1.812 1.924 . 0 0 "[ . 1]" 1
93 1 5 LEU QB 1 6 HIS H 0.000 . 2.633 2.546 2.172 3.533 0.900 5 1 "[ + 1]" 1
94 1 5 LEU QB 1 6 HIS HA 0.000 . 4.220 4.183 4.017 4.505 0.285 5 0 "[ . 1]" 1
95 1 5 LEU QB 1 6 HIS QB 0.000 . 4.068 3.929 3.723 4.890 0.821 5 1 "[ + 1]" 1
96 1 5 LEU QB 1 6 HIS HD2 0.000 . 4.704 4.036 3.727 5.394 0.689 5 1 "[ + 1]" 1
97 1 5 LEU QB 1 9 LEU QD 0.000 . 4.414 3.963 3.424 4.247 . 0 0 "[ . 1]" 1
98 1 5 LEU QD 1 5 LEU HG 0.000 . 2.195 1.883 1.862 1.902 . 0 0 "[ . 1]" 1
99 1 5 LEU QD 1 6 HIS H 0.000 . 2.573 3.014 2.335 3.322 0.749 10 3 "[* . - +]" 1
100 1 5 LEU QD 1 6 HIS HA 0.000 . 3.135 2.892 2.692 3.039 . 0 0 "[ . 1]" 1
101 1 5 LEU QD 1 6 HIS QB 0.000 . 3.094 3.719 2.842 3.981 0.887 10 9 [***-.****+] 1
102 1 5 LEU QD 1 6 HIS HD2 0.000 . 3.614 3.357 2.520 3.743 0.129 8 0 "[ . 1]" 1
103 1 5 LEU QD 1 8 LEU H 0.000 . 4.774 4.697 4.428 4.838 0.064 4 0 "[ . 1]" 1
104 1 5 LEU QD 1 8 LEU QB 0.000 . 4.239 4.108 3.790 4.547 0.308 5 0 "[ . 1]" 1
105 1 5 LEU QD 1 9 LEU H 0.000 . 4.301 4.334 4.108 4.631 0.331 5 0 "[ . 1]" 1
106 1 5 LEU QD 1 9 LEU QB 0.000 . 4.596 4.022 3.694 4.301 . 0 0 "[ . 1]" 1
107 1 5 LEU QD 1 9 LEU QD 0.000 . 2.935 2.014 1.755 2.289 . 0 0 "[ . 1]" 1
108 1 5 LEU QD 1 9 LEU HG 0.000 . 3.033 3.106 2.823 3.637 0.604 5 1 "[ + 1]" 1
109 1 5 LEU HG 1 6 HIS H 0.000 . 4.727 4.449 2.591 4.803 0.076 1 0 "[ . 1]" 1
110 1 5 LEU HG 1 6 HIS HD2 0.000 . 4.891 6.090 3.881 6.628 1.737 8 9 [***-.**+**] 1
111 1 5 LEU HG 1 8 LEU QB 0.000 . 4.890 4.632 4.228 5.990 1.101 5 1 "[ + 1]" 1
112 1 5 LEU HG 1 9 LEU QD 0.000 . 3.897 3.604 3.071 4.602 0.705 5 1 "[ + 1]" 1
113 1 6 HIS H 1 6 HIS HA 0.000 . 2.943 2.837 2.787 2.877 . 0 0 "[ . 1]" 1
114 1 6 HIS H 1 6 HIS QB 0.000 . 2.248 2.021 1.955 2.057 . 0 0 "[ . 1]" 1
115 1 6 HIS H 1 6 HIS HD2 0.000 . 3.464 3.645 3.506 3.764 0.300 5 0 "[ . 1]" 1
116 1 6 HIS H 1 7 . HN 0.000 . 2.944 2.694 2.540 2.862 . 0 0 "[ . 1]" 1
117 1 6 HIS H 1 8 LEU H 0.000 . 3.820 3.870 3.668 4.013 0.193 2 0 "[ . 1]" 1
118 1 6 HIS H 1 8 LEU QB 0.000 . 4.963 4.646 4.463 4.829 . 0 0 "[ . 1]" 1
119 1 6 HIS H 1 9 LEU H 0.000 . 4.879 4.848 4.698 4.981 0.102 2 0 "[ . 1]" 1
120 1 6 HIS H 1 9 LEU QD 0.000 . 4.116 4.158 4.028 4.672 0.556 4 1 "[ +. 1]" 1
121 1 6 HIS HA 1 6 HIS HD2 0.000 . 3.932 3.974 3.922 4.041 0.110 3 0 "[ . 1]" 1
122 1 6 HIS HA 1 6 HIS HE1 0.000 . 4.718 4.666 4.601 4.702 . 0 0 "[ . 1]" 1
123 1 6 HIS HA 1 7 . HN 0.000 . 3.685 3.603 3.564 3.659 . 0 0 "[ . 1]" 1
124 1 6 HIS HA 1 8 LEU H 0.000 . 3.759 3.675 3.615 3.820 0.061 5 0 "[ . 1]" 1
125 1 6 HIS HA 1 8 LEU QB 0.000 . 4.736 4.465 4.373 4.534 . 0 0 "[ . 1]" 1
126 1 6 HIS HA 1 9 LEU H 0.000 . 3.435 3.129 3.068 3.219 . 0 0 "[ . 1]" 1
127 1 6 HIS HA 1 9 LEU QB 0.000 . 3.156 2.867 2.641 3.044 . 0 0 "[ . 1]" 1
128 1 6 HIS HA 1 9 LEU QD 0.000 . 3.007 2.401 1.920 3.559 0.553 4 1 "[ +. 1]" 1
129 1 6 HIS HA 1 9 LEU HG 0.000 . 3.370 3.283 2.755 4.014 0.644 4 2 "[ -+. 1]" 1
130 1 6 HIS HA 1 10 GLN H 0.000 . 4.102 3.975 3.901 4.039 . 0 0 "[ . 1]" 1
131 1 6 HIS HA 1 10 GLN QG 0.000 . 3.728 3.672 3.513 3.991 0.262 7 0 "[ . 1]" 1
132 1 6 HIS QB 1 6 HIS HD2 0.000 . 2.996 2.659 2.629 2.687 . 0 0 "[ . 1]" 1
133 1 6 HIS QB 1 6 HIS HE1 0.000 . 4.917 4.479 4.463 4.491 . 0 0 "[ . 1]" 1
134 1 6 HIS QB 1 7 . HN 0.000 . 3.007 2.631 2.508 2.760 . 0 0 "[ . 1]" 1
135 1 6 HIS QB 1 8 LEU H 0.000 . 4.769 4.246 4.132 4.399 . 0 0 "[ . 1]" 1
136 1 6 HIS QB 1 9 LEU QD 0.000 . 4.582 4.135 3.699 5.012 0.430 4 0 "[ . 1]" 1
137 1 6 HIS QB 1 10 GLN H 0.000 . 4.775 4.598 4.511 4.677 . 0 0 "[ . 1]" 1
138 1 6 HIS QB 1 10 GLN HB2 0.000 . 4.929 4.685 4.614 4.756 . 0 0 "[ . 1]" 1
139 1 6 HIS QB 1 10 GLN QE 0.000 . 4.498 3.918 3.028 4.505 0.007 8 0 "[ . 1]" 1
140 1 6 HIS QB 1 10 GLN QG 0.000 . 3.663 3.322 3.073 3.530 . 0 0 "[ . 1]" 1
141 1 6 HIS HD2 1 9 LEU QD 0.000 . 4.277 4.672 4.020 5.951 1.674 4 3 "[ -*+. 1]" 1
142 1 6 HIS HE1 1 9 LEU QD 0.000 . 4.237 4.345 3.582 5.790 1.553 4 3 "[ -*+. 1]" 1
143 1 6 HIS HE1 1 10 GLN QE 0.000 . 4.726 4.649 4.197 4.801 0.076 6 0 "[ . 1]" 1
144 1 6 HIS HE1 1 10 GLN QG 0.000 . 4.532 4.612 4.432 4.738 0.206 4 0 "[ . 1]" 1
145 1 7 . HN 1 8 LEU H 0.000 . 2.936 2.679 2.596 2.766 . 0 0 "[ . 1]" 1
146 1 7 . HN 1 8 LEU QB 0.000 . 4.751 4.366 4.296 4.427 . 0 0 "[ . 1]" 1
147 1 7 . HN 1 9 LEU H 0.000 . 4.326 4.386 4.266 4.464 0.138 4 0 "[ . 1]" 1
148 1 7 . HN 1 10 GLN H 0.000 . 4.907 4.950 4.911 5.027 0.120 4 0 "[ . 1]" 1
149 1 7 . HN 1 10 GLN QG 0.000 . 4.655 4.812 4.555 5.068 0.412 7 0 "[ . 1]" 1
150 1 8 LEU H 1 8 LEU HA 0.000 . 2.950 2.901 2.881 2.926 . 0 0 "[ . 1]" 1
151 1 8 LEU H 1 8 LEU QB 0.000 . 2.457 2.284 2.167 2.335 . 0 0 "[ . 1]" 1
152 1 8 LEU H 1 8 LEU QD 0.000 . 3.458 3.726 3.599 3.794 0.336 4 0 "[ . 1]" 1
153 1 8 LEU H 1 8 LEU HG 0.000 . 4.622 4.544 4.512 4.583 . 0 0 "[ . 1]" 1
154 1 8 LEU H 1 9 LEU H 0.000 . 2.930 2.384 2.255 2.484 . 0 0 "[ . 1]" 1
155 1 8 LEU H 1 9 LEU QD 0.000 . 4.205 4.150 3.453 4.422 0.216 5 0 "[ . 1]" 1
156 1 8 LEU H 1 9 LEU HG 0.000 . 4.190 4.523 3.817 5.932 1.742 4 3 "[ -*+. 1]" 1
157 1 8 LEU H 1 10 GLN H 0.000 . 3.929 3.835 3.739 3.996 0.067 7 0 "[ . 1]" 1
158 1 8 LEU H 1 10 GLN QG 0.000 . 4.977 4.934 4.786 5.273 0.296 7 0 "[ . 1]" 1
159 1 8 LEU H 1 11 ASP H 0.000 . 4.884 4.550 4.443 4.639 . 0 0 "[ . 1]" 1
160 1 8 LEU HA 1 8 LEU QB 0.000 . 2.727 2.430 2.401 2.527 . 0 0 "[ . 1]" 1
161 1 8 LEU HA 1 8 LEU QD 0.000 . 2.594 2.394 2.227 2.530 . 0 0 "[ . 1]" 1
162 1 8 LEU HA 1 8 LEU HG 0.000 . 3.424 2.901 2.755 3.808 0.385 8 0 "[ . 1]" 1
163 1 8 LEU HA 1 9 LEU H 0.000 . 3.652 3.553 3.515 3.568 . 0 0 "[ . 1]" 1
164 1 8 LEU HA 1 9 LEU HA 0.000 . 4.959 4.828 4.807 4.860 . 0 0 "[ . 1]" 1
165 1 8 LEU HA 1 10 GLN H 0.000 . 4.698 4.630 4.550 4.826 0.127 4 0 "[ . 1]" 1
166 1 8 LEU HA 1 11 ASP H 0.000 . 3.931 3.889 3.822 3.998 0.067 4 0 "[ . 1]" 1
167 1 8 LEU HA 1 11 ASP QB 0.000 . 3.366 2.989 2.945 3.039 . 0 0 "[ . 1]" 1
168 1 8 LEU HA 1 12 SER H 0.000 . 4.288 4.135 4.044 4.279 . 0 0 "[ . 1]" 1
169 1 8 LEU QB 1 8 LEU QD 0.000 . 2.104 1.875 1.780 2.075 . 0 0 "[ . 1]" 1
170 1 8 LEU QB 1 8 LEU HG 0.000 . 2.528 2.431 2.143 2.480 . 0 0 "[ . 1]" 1
171 1 8 LEU QB 1 9 LEU H 0.000 . 2.797 2.575 2.544 2.616 . 0 0 "[ . 1]" 1
172 1 8 LEU QB 1 9 LEU HA 0.000 . 4.148 4.069 3.869 4.170 0.022 2 0 "[ . 1]" 1
173 1 8 LEU QB 1 9 LEU QD 0.000 . 3.163 3.083 2.231 3.491 0.328 5 0 "[ . 1]" 1
174 1 8 LEU QB 1 9 LEU HG 0.000 . 3.151 3.612 2.951 5.113 1.962 4 3 "[ *-+. 1]" 1
175 1 8 LEU MD1 1 8 LEU MD2 0.000 . 2.093 2.017 1.909 2.108 0.015 8 0 "[ . 1]" 1
176 1 8 LEU QD 1 8 LEU HG 0.000 . 2.203 1.872 1.859 1.887 . 0 0 "[ . 1]" 1
177 1 8 LEU QD 1 9 LEU H 0.000 . 4.201 3.940 3.873 3.981 . 0 0 "[ . 1]" 1
178 1 8 LEU QD 1 9 LEU HA 0.000 . 4.607 4.312 3.885 4.432 . 0 0 "[ . 1]" 1
179 1 8 LEU QD 1 9 LEU QD 0.000 . 3.440 3.121 2.668 3.661 0.221 8 0 "[ . 1]" 1
180 1 8 LEU QD 1 11 ASP QB 0.000 . 4.251 4.094 3.655 4.234 . 0 0 "[ . 1]" 1
181 1 8 LEU QD 1 12 SER H 0.000 . 4.763 4.871 4.277 5.064 0.302 3 0 "[ . 1]" 1
182 1 8 LEU HG 1 9 LEU H 0.000 . 4.386 4.300 4.167 4.999 0.613 8 1 "[ . + 1]" 1
183 1 8 LEU HG 1 9 LEU HA 0.000 . 4.390 4.483 4.298 5.945 1.555 8 1 "[ . + 1]" 1
184 1 8 LEU HG 1 9 LEU QD 0.000 . 4.254 4.094 3.577 4.646 0.391 8 0 "[ . 1]" 1
185 1 8 LEU HG 1 12 SER QB 0.000 . 4.418 4.671 4.205 6.827 2.410 8 1 "[ . + 1]" 1
186 1 9 LEU H 1 9 LEU HA 0.000 . 2.959 2.860 2.843 2.874 . 0 0 "[ . 1]" 1
187 1 9 LEU H 1 9 LEU QB 0.000 . 2.551 2.453 2.100 2.615 0.064 9 0 "[ . 1]" 1
188 1 9 LEU H 1 9 LEU QD 0.000 . 2.686 2.843 2.085 3.102 0.417 1 0 "[ . 1]" 1
189 1 9 LEU H 1 9 LEU HG 0.000 . 2.656 2.709 2.146 4.030 1.374 4 3 "[ -*+. 1]" 1
190 1 9 LEU H 1 10 GLN H 0.000 . 2.663 2.497 2.450 2.563 . 0 0 "[ . 1]" 1
191 1 9 LEU H 1 10 GLN HB2 0.000 . 4.844 4.682 4.618 4.756 . 0 0 "[ . 1]" 1
192 1 9 LEU H 1 10 GLN QG 0.000 . 4.210 4.053 3.938 4.343 0.133 7 0 "[ . 1]" 1
193 1 9 LEU H 1 11 ASP H 0.000 . 4.082 3.960 3.882 4.036 . 0 0 "[ . 1]" 1
194 1 9 LEU H 1 12 SER H 0.000 . 4.737 4.727 4.679 4.827 0.090 1 0 "[ . 1]" 1
195 1 9 LEU HA 1 9 LEU QB 0.000 . 2.741 2.364 2.308 2.504 . 0 0 "[ . 1]" 1
196 1 9 LEU HA 1 9 LEU QD 0.000 . 2.532 2.398 2.148 2.559 0.027 8 0 "[ . 1]" 1
197 1 9 LEU HA 1 9 LEU HG 0.000 . 3.059 3.355 3.070 3.847 0.788 2 3 "[ +*-. 1]" 1
198 1 9 LEU HA 1 10 GLN H 0.000 . 3.606 3.525 3.492 3.558 . 0 0 "[ . 1]" 1
199 1 9 LEU HA 1 11 ASP H 0.000 . 4.466 4.447 4.351 4.530 0.064 5 0 "[ . 1]" 1
200 1 9 LEU HA 1 12 SER H 0.000 . 3.827 3.759 3.663 3.808 . 0 0 "[ . 1]" 1
201 1 9 LEU HA 1 12 SER QB 0.000 . 3.943 2.957 2.707 3.662 . 0 0 "[ . 1]" 1
202 1 9 LEU HA 1 13 NH2 HN1 0.000 . 4.516 4.409 4.172 4.605 0.089 8 0 "[ . 1]" 1
203 1 9 LEU QB 1 9 LEU QD 0.000 . 2.277 1.966 1.831 2.149 . 0 0 "[ . 1]" 1
204 1 9 LEU QB 1 9 LEU HG 0.000 . 2.691 2.352 2.129 2.463 . 0 0 "[ . 1]" 1
205 1 9 LEU QB 1 10 GLN H 0.000 . 2.760 2.631 2.543 2.688 . 0 0 "[ . 1]" 1
206 1 9 LEU QB 1 10 GLN HA 0.000 . 4.256 3.885 3.813 3.907 . 0 0 "[ . 1]" 1
207 1 9 LEU QB 1 10 GLN QG 0.000 . 3.128 3.080 3.019 3.219 0.091 4 0 "[ . 1]" 1
208 1 9 LEU MD1 1 9 LEU MD2 0.000 . 2.154 1.983 1.907 2.054 . 0 0 "[ . 1]" 1
209 1 9 LEU QD 1 9 LEU HG 0.000 . 2.217 1.873 1.843 1.889 . 0 0 "[ . 1]" 1
210 1 9 LEU QD 1 10 GLN H 0.000 . 4.341 4.012 3.890 4.079 . 0 0 "[ . 1]" 1
211 1 9 LEU QD 1 10 GLN QG 0.000 . 4.139 4.185 3.938 4.613 0.474 4 0 "[ . 1]" 1
212 1 9 LEU QD 1 12 SER QB 0.000 . 4.834 4.186 3.806 4.696 . 0 0 "[ . 1]" 1
213 1 9 LEU HG 1 10 GLN H 0.000 . 4.353 4.438 4.140 5.055 0.702 2 3 "[ +*-. 1]" 1
214 1 10 GLN H 1 10 GLN HA 0.000 . 2.956 2.858 2.839 2.873 . 0 0 "[ . 1]" 1
215 1 10 GLN H 1 10 GLN HB2 0.000 . 2.685 2.469 2.431 2.518 . 0 0 "[ . 1]" 1
216 1 10 GLN H 1 10 GLN HB3 0.000 . 3.693 3.602 3.580 3.618 . 0 0 "[ . 1]" 1
217 1 10 GLN H 1 10 GLN QE 0.000 . 4.717 4.916 4.464 5.053 0.336 6 0 "[ . 1]" 1
218 1 10 GLN H 1 10 GLN QG 0.000 . 2.729 2.301 2.213 2.520 . 0 0 "[ . 1]" 1
219 1 10 GLN H 1 11 ASP H 0.000 . 2.765 2.487 2.443 2.535 . 0 0 "[ . 1]" 1
220 1 10 GLN H 1 11 ASP QB 0.000 . 4.812 4.241 4.173 4.284 . 0 0 "[ . 1]" 1
221 1 10 GLN H 1 12 SER H 0.000 . 4.115 4.084 4.001 4.219 0.104 4 0 "[ . 1]" 1
222 1 10 GLN H 1 13 NH2 HN1 0.000 . 4.743 4.793 4.643 4.896 0.153 1 0 "[ . 1]" 1
223 1 10 GLN HA 1 10 GLN HB2 0.000 . 3.119 3.024 3.012 3.037 . 0 0 "[ . 1]" 1
224 1 10 GLN HA 1 10 GLN HB3 0.000 . 2.651 2.481 2.464 2.512 . 0 0 "[ . 1]" 1
225 1 10 GLN HA 1 10 GLN QE 0.000 . 4.719 4.463 4.160 4.894 0.175 7 0 "[ . 1]" 1
226 1 10 GLN HA 1 10 GLN QG 0.000 . 2.797 2.509 2.281 2.897 0.099 8 0 "[ . 1]" 1
227 1 10 GLN HA 1 11 ASP H 0.000 . 3.608 3.521 3.478 3.553 . 0 0 "[ . 1]" 1
228 1 10 GLN HA 1 11 ASP HA 0.000 . 4.945 4.859 4.817 4.874 . 0 0 "[ . 1]" 1
229 1 10 GLN HA 1 12 SER H 0.000 . 4.618 4.603 4.519 4.701 0.083 2 0 "[ . 1]" 1
230 1 10 GLN HA 1 13 NH2 HN1 0.000 . 3.920 3.661 3.557 3.805 . 0 0 "[ . 1]" 1
231 1 10 GLN HA 1 13 NH2 HN2 0.000 . 4.571 4.698 4.624 4.787 0.216 1 0 "[ . 1]" 1
232 1 10 GLN HB2 1 10 GLN QE 0.000 . 4.139 3.904 3.562 4.081 . 0 0 "[ . 1]" 1
233 1 10 GLN HB2 1 10 GLN QG 0.000 . 2.428 2.283 2.165 2.376 . 0 0 "[ . 1]" 1
234 1 10 GLN HB2 1 11 ASP H 0.000 . 2.930 2.763 2.687 2.905 . 0 0 "[ . 1]" 1
235 1 10 GLN HB2 1 11 ASP HA 0.000 . 4.432 4.382 4.307 4.472 0.040 7 0 "[ . 1]" 1
236 1 10 GLN HB2 1 11 ASP QB 0.000 . 4.354 4.078 4.019 4.182 . 0 0 "[ . 1]" 1
237 1 10 GLN HB3 1 10 GLN QE 0.000 . 4.024 3.464 3.326 3.801 . 0 0 "[ . 1]" 1
238 1 10 GLN HB3 1 10 GLN QG 0.000 . 2.471 2.384 2.331 2.481 0.010 4 0 "[ . 1]" 1
239 1 10 GLN HB3 1 11 ASP H 0.000 . 3.886 3.789 3.717 3.861 . 0 0 "[ . 1]" 1
240 1 10 GLN HB3 1 11 ASP HA 0.000 . 4.703 4.585 4.539 4.645 . 0 0 "[ . 1]" 1
241 1 10 GLN QG 1 11 ASP H 0.000 . 4.131 4.080 4.032 4.155 0.024 7 0 "[ . 1]" 1
242 1 11 ASP H 1 11 ASP HA 0.000 . 2.931 2.850 2.844 2.858 . 0 0 "[ . 1]" 1
243 1 11 ASP H 1 11 ASP QB 0.000 . 2.652 2.251 2.232 2.289 . 0 0 "[ . 1]" 1
244 1 11 ASP H 1 12 SER H 0.000 . 2.822 2.537 2.506 2.581 . 0 0 "[ . 1]" 1
245 1 11 ASP H 1 12 SER QB 0.000 . 4.647 4.499 4.382 4.738 0.090 1 0 "[ . 1]" 1
246 1 11 ASP H 1 13 NH2 HN1 0.000 . 3.931 3.955 3.830 4.183 0.252 3 0 "[ . 1]" 1
247 1 11 ASP HA 1 11 ASP QB 0.000 . 2.641 2.398 2.386 2.411 . 0 0 "[ . 1]" 1
248 1 11 ASP HA 1 12 SER H 0.000 . 3.636 3.540 3.515 3.559 . 0 0 "[ . 1]" 1
249 1 11 ASP HA 1 12 SER HA 0.000 . 4.981 4.893 4.858 4.936 . 0 0 "[ . 1]" 1
250 1 11 ASP HA 1 13 NH2 HN1 0.000 . 4.491 4.295 4.039 4.760 0.269 3 0 "[ . 1]" 1
251 1 11 ASP QB 1 12 SER H 0.000 . 3.123 2.406 2.270 2.461 . 0 0 "[ . 1]" 1
252 1 11 ASP QB 1 12 SER HA 0.000 . 4.209 4.015 3.969 4.084 . 0 0 "[ . 1]" 1
253 1 11 ASP QB 1 12 SER QB 0.000 . 4.249 4.251 3.948 4.360 0.111 8 0 "[ . 1]" 1
254 1 11 ASP QB 1 13 NH2 HN1 0.000 . 4.841 4.587 4.440 4.824 . 0 0 "[ . 1]" 1
255 1 12 SER H 1 12 SER HA 0.000 . 2.878 2.803 2.785 2.831 . 0 0 "[ . 1]" 1
256 1 12 SER H 1 12 SER QB 0.000 . 3.248 2.421 2.378 2.512 . 0 0 "[ . 1]" 1
257 1 12 SER H 1 13 NH2 HN1 0.000 . 2.912 2.681 2.587 2.780 . 0 0 "[ . 1]" 1
258 1 12 SER H 1 13 NH2 HN2 0.000 . 4.317 4.239 4.194 4.315 . 0 0 "[ . 1]" 1
259 1 12 SER HA 1 12 SER QB 0.000 . 2.778 2.353 2.180 2.407 . 0 0 "[ . 1]" 1
260 1 12 SER HA 1 13 NH2 HN1 0.000 . 3.592 3.488 3.443 3.543 . 0 0 "[ . 1]" 1
261 1 12 SER HA 1 13 NH2 HN2 0.000 . 4.159 4.069 4.034 4.098 . 0 0 "[ . 1]" 1
262 1 12 SER QB 1 13 NH2 HN1 0.000 . 3.651 2.885 2.731 3.182 . 0 0 "[ . 1]" 1
263 1 12 SER QB 1 13 NH2 HN2 0.000 . 3.945 3.675 3.563 3.892 . 0 0 "[ . 1]" 1
264 1 13 NH2 HN1 1 13 NH2 HN2 0.000 . 1.891 1.724 1.680 1.763 . 0 0 "[ . 1]" 1
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