Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
517447 | 2l87 RC | 17395 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l87
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 185
_Distance_constraint_stats_list.Viol_count 268
_Distance_constraint_stats_list.Viol_total 239.606
_Distance_constraint_stats_list.Viol_max 0.347
_Distance_constraint_stats_list.Viol_rms 0.0416
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0130
_Distance_constraint_stats_list.Viol_average_violations_only 0.0894
_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 7 SER 0.072 0.043 7 0 "[ . 1]"
1 8 PRO 3.512 0.287 9 0 "[ . 1]"
1 9 ILE 6.647 0.347 6 0 "[ . 1]"
1 10 TYS 4.471 0.347 6 0 "[ . 1]"
1 11 ASP 0.581 0.061 6 0 "[ . 1]"
1 12 ILE 4.099 0.271 2 0 "[ . 1]"
1 13 ASN 5.163 0.258 9 0 "[ . 1]"
1 14 TYS 3.653 0.220 9 0 "[ . 1]"
1 15 TYR 2.497 0.220 9 0 "[ . 1]"
1 16 THR 1.848 0.152 1 0 "[ . 1]"
1 17 SER 3.721 0.258 9 0 "[ . 1]"
1 18 GLU 1.298 0.220 10 0 "[ . 1]"
1 19 PRO 2.685 0.169 2 0 "[ . 1]"
1 20 ALA 2.035 0.199 7 0 "[ . 1]"
1 21 GLN 1.613 0.199 7 0 "[ . 1]"
1 22 LYS 0.275 0.046 1 0 "[ . 1]"
1 23 ILE 0.023 0.019 5 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 7 SER H 1 7 SER QB 3.248 . 4.222 2.007 1.937 2.059 . 0 0 "[ . 1]" 1
2 1 7 SER QB 1 8 PRO HD2 3.329 . 4.328 3.739 2.945 4.371 0.043 7 0 "[ . 1]" 1
3 1 7 SER QB 1 9 ILE H 4.126 . 5.364 4.115 2.836 5.343 . 0 0 "[ . 1]" 1
4 1 7 SER HB3 1 10 TYS H 4.585 . 5.960 5.167 3.321 5.984 0.023 6 0 "[ . 1]" 1
5 1 8 PRO HA 1 8 PRO HD2 3.493 . 4.541 3.912 3.816 4.065 . 0 0 "[ . 1]" 1
6 1 8 PRO HA 1 8 PRO HD3 3.591 . 4.668 3.906 3.802 4.060 . 0 0 "[ . 1]" 1
7 1 8 PRO HA 1 8 PRO QG 3.094 . 4.022 3.230 2.979 3.506 . 0 0 "[ . 1]" 1
8 1 8 PRO HA 1 9 ILE H 2.200 . 2.860 3.021 2.945 3.147 0.287 9 0 "[ . 1]" 1
9 1 8 PRO HA 1 9 ILE HA 4.000 . 5.200 4.638 4.465 4.741 . 0 0 "[ . 1]" 1
10 1 8 PRO HA 1 10 TYS H 3.882 . 5.047 3.289 3.069 3.987 . 0 0 "[ . 1]" 1
11 1 8 PRO HB2 1 8 PRO HD2 3.649 . 4.744 3.225 2.918 4.021 . 0 0 "[ . 1]" 1
12 1 8 PRO HB2 1 8 PRO HD3 3.903 . 5.074 3.959 3.882 4.036 . 0 0 "[ . 1]" 1
13 1 8 PRO HB2 1 12 ILE H 4.459 . 5.797 5.769 5.412 5.954 0.158 9 0 "[ . 1]" 1
14 1 8 PRO HB3 1 8 PRO HD2 3.947 . 5.131 3.878 3.858 3.926 . 0 0 "[ . 1]" 1
15 1 8 PRO HB3 1 8 PRO HD3 3.765 . 4.894 3.839 3.044 4.063 . 0 0 "[ . 1]" 1
16 1 8 PRO HB3 1 9 ILE H 3.513 . 4.567 4.426 2.925 4.629 0.062 10 0 "[ . 1]" 1
17 1 8 PRO HB3 1 10 TYS H 4.985 . 6.481 5.163 4.631 5.773 . 0 0 "[ . 1]" 1
18 1 8 PRO HD2 1 8 PRO QG 2.584 . 3.359 2.239 2.172 2.268 . 0 0 "[ . 1]" 1
19 1 8 PRO HD2 1 9 ILE H 4.001 . 5.201 3.308 2.902 3.639 . 0 0 "[ . 1]" 1
20 1 8 PRO HD2 1 9 ILE HA 3.932 . 5.112 4.759 4.402 5.166 0.055 9 0 "[ . 1]" 1
21 1 8 PRO HD2 1 9 ILE HB 4.217 . 5.482 5.435 4.806 5.709 0.227 1 0 "[ . 1]" 1
22 1 8 PRO HD3 1 8 PRO QG 2.431 . 3.160 2.193 2.173 2.220 . 0 0 "[ . 1]" 1
23 1 8 PRO HD3 1 9 ILE H 4.497 . 5.846 4.135 3.744 4.791 . 0 0 "[ . 1]" 1
24 1 8 PRO QG 1 9 ILE H 3.704 . 4.815 4.157 3.216 4.527 . 0 0 "[ . 1]" 1
25 1 9 ILE H 1 9 ILE HA 2.962 . 3.851 2.830 2.753 2.885 . 0 0 "[ . 1]" 1
26 1 9 ILE H 1 9 ILE HB 2.869 . 3.730 3.415 2.681 3.650 . 0 0 "[ . 1]" 1
27 1 9 ILE H 1 9 ILE MD 3.825 . 4.972 3.083 1.891 3.963 . 0 0 "[ . 1]" 1
28 1 9 ILE H 1 9 ILE HG12 3.303 . 4.294 3.705 3.309 4.390 0.096 4 0 "[ . 1]" 1
29 1 9 ILE H 1 9 ILE HG13 3.389 . 4.406 3.238 1.862 4.639 0.233 4 0 "[ . 1]" 1
30 1 9 ILE H 1 9 ILE MG 4.486 . 5.832 2.053 1.867 3.095 . 0 0 "[ . 1]" 1
31 1 9 ILE H 1 10 TYS H 3.420 . 4.446 2.447 2.320 2.808 . 0 0 "[ . 1]" 1
32 1 9 ILE HA 1 9 ILE HB 2.957 . 3.844 2.379 2.283 2.747 . 0 0 "[ . 1]" 1
33 1 9 ILE HA 1 9 ILE MD 3.924 . 5.101 3.485 3.411 3.587 . 0 0 "[ . 1]" 1
34 1 9 ILE HA 1 9 ILE HG12 4.132 . 5.372 3.667 2.399 4.241 . 0 0 "[ . 1]" 1
35 1 9 ILE HA 1 9 ILE HG13 3.627 . 4.715 3.757 3.427 4.239 . 0 0 "[ . 1]" 1
36 1 9 ILE HA 1 10 TYS H 2.376 . 3.089 3.338 3.259 3.435 0.347 6 0 "[ . 1]" 1
37 1 9 ILE HA 1 10 TYS HA 4.000 . 5.200 4.673 4.608 4.753 . 0 0 "[ . 1]" 1
38 1 9 ILE HA 1 11 ASP H 3.455 . 4.491 3.963 3.518 4.496 0.005 2 0 "[ . 1]" 1
39 1 9 ILE HB 1 10 TYS H 3.658 . 4.755 4.202 3.826 4.402 . 0 0 "[ . 1]" 1
40 1 9 ILE HB 1 12 ILE HG13 3.251 . 4.226 4.202 3.724 4.317 0.091 4 0 "[ . 1]" 1
41 1 9 ILE MD 1 10 TYS H 3.886 . 5.052 2.772 1.937 3.702 . 0 0 "[ . 1]" 1
42 1 9 ILE MD 1 11 ASP H 4.764 . 6.193 4.557 4.097 5.194 . 0 0 "[ . 1]" 1
43 1 9 ILE MD 1 11 ASP HA 5.000 . 6.500 6.354 5.986 6.534 0.034 9 0 "[ . 1]" 1
44 1 9 ILE MD 1 12 ILE H 5.270 . 6.851 4.572 4.181 5.018 . 0 0 "[ . 1]" 1
45 1 9 ILE HG12 1 10 TYS H 4.622 . 6.009 4.068 3.133 4.893 . 0 0 "[ . 1]" 1
46 1 9 ILE HG13 1 10 TYS H 4.458 . 5.795 3.814 1.987 5.444 . 0 0 "[ . 1]" 1
47 1 10 TYS H 1 10 TYS HA 2.783 . 3.618 2.859 2.811 2.897 . 0 0 "[ . 1]" 1
48 1 10 TYS H 1 10 TYS HB2 2.957 . 3.844 3.305 2.740 3.600 . 0 0 "[ . 1]" 1
49 1 10 TYS H 1 10 TYS HB3 3.286 . 4.272 3.305 2.356 3.653 . 0 0 "[ . 1]" 1
50 1 10 TYS H 1 11 ASP H 3.727 . 4.845 2.494 2.229 2.669 . 0 0 "[ . 1]" 1
51 1 10 TYS H 1 11 ASP HB2 5.088 . 6.614 4.462 4.154 4.712 . 0 0 "[ . 1]" 1
52 1 10 TYS HA 1 12 ILE H 2.657 . 3.454 3.604 3.480 3.725 0.271 2 0 "[ . 1]" 1
53 1 10 TYS HB2 1 10 TYS HB3 2.317 . 3.012 1.755 1.751 1.761 0.049 7 0 "[ . 1]" 1
54 1 10 TYS HB3 1 11 ASP H 3.538 . 4.599 3.283 2.728 3.958 . 0 0 "[ . 1]" 1
55 1 10 TYS HB3 1 12 ILE H 4.806 . 6.248 4.877 4.662 5.156 . 0 0 "[ . 1]" 1
56 1 11 ASP H 1 11 ASP HA 2.200 . 2.860 2.885 2.854 2.898 0.038 5 0 "[ . 1]" 1
57 1 11 ASP H 1 11 ASP HB2 3.109 . 4.042 2.232 2.170 2.349 . 0 0 "[ . 1]" 1
58 1 11 ASP H 1 11 ASP HB3 3.178 . 4.131 3.492 3.327 3.587 . 0 0 "[ . 1]" 1
59 1 11 ASP H 1 12 ILE H 3.388 . 4.404 2.525 2.379 2.632 . 0 0 "[ . 1]" 1
60 1 11 ASP HA 1 12 ILE HB 5.000 . 6.500 6.390 5.504 6.524 0.024 6 0 "[ . 1]" 1
61 1 11 ASP HB2 1 12 ILE H 3.442 . 4.475 3.687 3.482 3.804 . 0 0 "[ . 1]" 1
62 1 11 ASP HB3 1 12 ILE H 3.477 . 4.520 4.071 3.840 4.261 . 0 0 "[ . 1]" 1
63 1 11 ASP HB3 1 13 ASN H 4.943 . 6.426 4.846 4.601 5.295 . 0 0 "[ . 1]" 1
64 1 11 ASP HB3 1 14 TYS H 4.186 . 5.442 5.415 5.048 5.503 0.061 6 0 "[ . 1]" 1
65 1 12 ILE H 1 12 ILE HA 2.638 . 3.429 2.899 2.875 2.914 . 0 0 "[ . 1]" 1
66 1 12 ILE H 1 12 ILE HB 3.267 . 4.247 3.576 2.517 3.725 . 0 0 "[ . 1]" 1
67 1 12 ILE H 1 12 ILE HG12 3.861 . 5.019 3.410 3.039 4.388 . 0 0 "[ . 1]" 1
68 1 12 ILE H 1 13 ASN H 3.551 . 4.616 2.637 2.340 2.864 . 0 0 "[ . 1]" 1
69 1 12 ILE HA 1 12 ILE HB 2.623 . 3.410 2.392 2.338 2.579 . 0 0 "[ . 1]" 1
70 1 12 ILE HA 1 12 ILE MD 3.945 . 5.128 3.579 2.894 3.824 . 0 0 "[ . 1]" 1
71 1 12 ILE HA 1 12 ILE HG12 3.173 . 4.125 4.000 2.235 4.226 0.101 2 0 "[ . 1]" 1
72 1 12 ILE HA 1 12 ILE HG13 3.301 . 4.291 3.574 3.537 3.633 . 0 0 "[ . 1]" 1
73 1 12 ILE HA 1 13 ASN H 2.488 . 3.234 3.170 3.045 3.364 0.130 10 0 "[ . 1]" 1
74 1 12 ILE HA 1 13 ASN HA 4.000 . 5.200 4.674 4.625 4.743 . 0 0 "[ . 1]" 1
75 1 12 ILE HA 1 13 ASN QB 4.000 . 5.200 5.206 4.956 5.322 0.122 10 0 "[ . 1]" 1
76 1 12 ILE HA 1 14 TYS H 4.419 . 5.745 3.195 3.046 3.410 . 0 0 "[ . 1]" 1
77 1 12 ILE HA 1 15 TYR H 4.111 . 5.344 4.659 4.127 5.386 0.042 9 0 "[ . 1]" 1
78 1 12 ILE HB 1 13 ASN H 3.751 . 4.876 4.412 4.024 4.514 . 0 0 "[ . 1]" 1
79 1 12 ILE MD 1 13 ASN H 3.878 . 5.041 3.820 3.465 4.146 . 0 0 "[ . 1]" 1
80 1 12 ILE MD 1 13 ASN QB 3.461 . 4.499 4.239 3.930 4.563 0.063 10 0 "[ . 1]" 1
81 1 12 ILE MD 1 13 ASN QD 5.502 . 7.153 5.163 4.144 6.512 . 0 0 "[ . 1]" 1
82 1 12 ILE MD 1 15 TYR QD 4.241 . 5.513 3.825 3.281 4.279 . 0 0 "[ . 1]" 1
83 1 12 ILE HG12 1 12 ILE MG 3.036 . 3.947 2.150 1.975 3.191 . 0 0 "[ . 1]" 1
84 1 12 ILE HG12 1 13 ASN H 4.772 . 6.204 4.897 4.505 5.125 . 0 0 "[ . 1]" 1
85 1 12 ILE HG13 1 13 ASN H 4.601 . 5.981 3.495 2.849 5.525 . 0 0 "[ . 1]" 1
86 1 12 ILE HG13 1 15 TYR H 4.807 . 6.249 5.993 5.328 6.295 0.046 9 0 "[ . 1]" 1
87 1 13 ASN H 1 13 ASN HA 2.787 . 3.623 2.876 2.825 2.904 . 0 0 "[ . 1]" 1
88 1 13 ASN H 1 13 ASN QB 2.654 . 3.450 2.482 2.145 2.736 . 0 0 "[ . 1]" 1
89 1 13 ASN H 1 13 ASN QD 4.332 . 5.632 3.876 3.207 4.605 . 0 0 "[ . 1]" 1
90 1 13 ASN H 1 14 TYS H 3.806 . 4.948 2.592 2.373 2.900 . 0 0 "[ . 1]" 1
91 1 13 ASN H 1 14 TYS HA 4.774 . 6.206 4.881 4.737 5.080 . 0 0 "[ . 1]" 1
92 1 13 ASN HA 1 13 ASN QD 3.457 . 4.494 3.864 2.356 4.332 . 0 0 "[ . 1]" 1
93 1 13 ASN HA 1 14 TYS H 2.479 . 3.223 3.256 3.032 3.378 0.155 7 0 "[ . 1]" 1
94 1 13 ASN HA 1 14 TYS HA 4.000 . 5.200 4.727 4.686 4.754 . 0 0 "[ . 1]" 1
95 1 13 ASN HA 1 15 TYR H 2.893 . 3.761 3.044 2.941 3.155 . 0 0 "[ . 1]" 1
96 1 13 ASN HA 1 16 THR H 4.165 . 5.415 3.701 3.575 4.025 . 0 0 "[ . 1]" 1
97 1 13 ASN HA 1 16 THR HG1 4.000 . 5.200 3.813 3.653 4.217 . 0 0 "[ . 1]" 1
98 1 13 ASN HA 1 17 SER H 3.844 . 4.997 5.219 5.192 5.255 0.258 9 0 "[ . 1]" 1
99 1 13 ASN QB 1 13 ASN QD 2.623 . 3.410 2.198 2.066 2.360 . 0 0 "[ . 1]" 1
100 1 13 ASN QB 1 13 ASN HD22 2.835 . 3.685 3.245 3.214 3.359 . 0 0 "[ . 1]" 1
101 1 13 ASN QB 1 14 TYS H 3.143 . 4.086 3.549 3.157 3.778 . 0 0 "[ . 1]" 1
102 1 13 ASN QB 1 14 TYS HB2 3.936 . 5.117 5.000 4.552 5.238 0.121 6 0 "[ . 1]" 1
103 1 13 ASN QB 1 15 TYR QB 4.000 . 5.200 5.302 5.031 5.375 0.175 3 0 "[ . 1]" 1
104 1 13 ASN QB 1 15 TYR QD 4.197 . 5.456 3.548 3.164 4.175 . 0 0 "[ . 1]" 1
105 1 13 ASN QB 1 15 TYR QE 3.935 . 5.115 3.525 2.721 5.145 0.029 9 0 "[ . 1]" 1
106 1 13 ASN QB 1 16 THR MG 3.948 . 5.132 2.663 2.224 3.655 . 0 0 "[ . 1]" 1
107 1 13 ASN QD 1 16 THR MG 5.890 . 7.657 3.628 2.311 5.057 . 0 0 "[ . 1]" 1
108 1 14 TYS H 1 14 TYS HA 2.773 . 3.605 2.792 2.767 2.824 . 0 0 "[ . 1]" 1
109 1 14 TYS H 1 14 TYS HB2 3.007 . 3.909 2.757 2.438 2.883 . 0 0 "[ . 1]" 1
110 1 14 TYS H 1 14 TYS HB3 3.043 . 3.956 3.597 3.580 3.624 . 0 0 "[ . 1]" 1
111 1 14 TYS HA 1 14 TYS HB2 3.209 . 4.172 2.376 2.327 2.515 . 0 0 "[ . 1]" 1
112 1 14 TYS HA 1 14 TYS HB2 3.337 . 4.338 2.179 2.172 2.186 . 0 0 "[ . 1]" 1
113 1 14 TYS HA 1 14 TYS HB3 3.093 . 4.021 2.545 2.401 2.613 . 0 0 "[ . 1]" 1
114 1 14 TYS HA 1 15 TYR H 2.520 . 3.276 3.334 3.306 3.355 0.079 10 0 "[ . 1]" 1
115 1 14 TYS HA 1 15 TYR QD 3.390 . 4.407 4.462 4.423 4.627 0.220 9 0 "[ . 1]" 1
116 1 14 TYS HA 1 16 THR H 4.866 . 6.326 3.421 3.384 3.474 . 0 0 "[ . 1]" 1
117 1 14 TYS HA 1 16 THR HB 4.000 . 5.200 5.340 5.322 5.352 0.152 1 0 "[ . 1]" 1
118 1 14 TYS HA 1 16 THR HG1 4.000 . 5.200 3.141 3.064 3.218 . 0 0 "[ . 1]" 1
119 1 14 TYS HB3 1 15 TYR HA 4.209 . 5.472 4.667 4.507 4.988 . 0 0 "[ . 1]" 1
120 1 15 TYR H 1 15 TYR HA 2.835 . 3.685 2.808 2.785 2.828 . 0 0 "[ . 1]" 1
121 1 15 TYR H 1 15 TYR HB2 2.917 . 3.792 3.414 2.668 3.539 . 0 0 "[ . 1]" 1
122 1 15 TYR H 1 15 TYR HB3 3.153 . 4.099 2.339 2.125 3.607 . 0 0 "[ . 1]" 1
123 1 15 TYR H 1 15 TYR QE 4.302 . 5.593 4.450 3.737 4.697 . 0 0 "[ . 1]" 1
124 1 15 TYR H 1 16 THR H 3.611 . 4.694 2.462 2.392 2.516 . 0 0 "[ . 1]" 1
125 1 15 TYR H 1 16 THR MG 5.182 . 6.737 4.018 3.985 4.077 . 0 0 "[ . 1]" 1
126 1 15 TYR HA 1 16 THR H 2.782 . 3.617 3.434 3.423 3.451 . 0 0 "[ . 1]" 1
127 1 15 TYR HA 1 16 THR HA 4.000 . 5.200 4.714 4.701 4.731 . 0 0 "[ . 1]" 1
128 1 15 TYR HA 1 17 SER H 4.182 . 5.437 4.316 4.160 4.445 . 0 0 "[ . 1]" 1
129 1 15 TYR HA 1 19 PRO QD 5.000 . 6.500 3.645 2.997 4.002 . 0 0 "[ . 1]" 1
130 1 15 TYR HB2 1 15 TYR QE 3.495 . 4.543 4.393 4.383 4.458 . 0 0 "[ . 1]" 1
131 1 15 TYR HB2 1 16 THR H 4.223 . 5.490 3.987 2.661 4.153 . 0 0 "[ . 1]" 1
132 1 15 TYR HB2 1 16 THR MG 4.737 . 6.158 5.707 4.398 5.895 . 0 0 "[ . 1]" 1
133 1 15 TYR HB3 1 15 TYR QD 2.639 . 3.431 2.609 2.285 2.664 . 0 0 "[ . 1]" 1
134 1 15 TYR HB3 1 15 TYR QE 3.742 . 4.865 4.470 4.381 4.485 . 0 0 "[ . 1]" 1
135 1 15 TYR HB3 1 16 THR H 4.256 . 5.533 3.686 3.582 3.838 . 0 0 "[ . 1]" 1
136 1 15 TYR QD 1 16 THR H 4.562 . 5.931 2.147 1.969 3.516 . 0 0 "[ . 1]" 1
137 1 15 TYR QD 1 16 THR MG 3.816 . 4.961 3.446 3.218 4.697 . 0 0 "[ . 1]" 1
138 1 16 THR H 1 16 THR HB 3.765 . 4.894 2.450 2.419 2.484 . 0 0 "[ . 1]" 1
139 1 16 THR H 1 16 THR MG 4.164 . 5.413 2.317 2.248 2.371 . 0 0 "[ . 1]" 1
140 1 16 THR HA 1 16 THR HB 2.615 . 3.399 2.577 2.561 2.587 . 0 0 "[ . 1]" 1
141 1 16 THR HA 1 16 THR MG 3.542 . 4.605 3.211 3.208 3.214 . 0 0 "[ . 1]" 1
142 1 16 THR HA 1 17 SER H 2.903 . 3.774 3.489 3.469 3.511 . 0 0 "[ . 1]" 1
143 1 16 THR HA 1 17 SER HA 4.000 . 5.200 4.795 4.730 4.917 . 0 0 "[ . 1]" 1
144 1 16 THR HA 1 17 SER QB 4.000 . 5.200 5.206 5.147 5.324 0.124 1 0 "[ . 1]" 1
145 1 16 THR HA 1 19 PRO HB2 3.236 . 4.207 4.140 3.803 4.268 0.062 9 0 "[ . 1]" 1
146 1 16 THR HB 1 17 SER H 4.023 . 5.230 3.746 3.706 3.790 . 0 0 "[ . 1]" 1
147 1 16 THR MG 1 17 SER H 4.995 . 6.494 1.894 1.836 1.956 . 0 0 "[ . 1]" 1
148 1 16 THR MG 1 18 GLU H 5.182 . 6.737 4.263 4.047 4.991 . 0 0 "[ . 1]" 1
149 1 17 SER H 1 17 SER QB 3.600 . 4.680 2.234 2.138 2.279 . 0 0 "[ . 1]" 1
150 1 17 SER H 1 18 GLU H 4.476 . 5.819 2.832 2.607 3.643 . 0 0 "[ . 1]" 1
151 1 17 SER HA 1 17 SER QB 2.628 . 3.416 2.405 2.294 2.502 . 0 0 "[ . 1]" 1
152 1 17 SER HA 1 18 GLU H 2.498 . 3.247 3.377 3.331 3.468 0.220 10 0 "[ . 1]" 1
153 1 17 SER HA 1 18 GLU HA 4.000 . 5.200 4.636 4.597 4.680 . 0 0 "[ . 1]" 1
154 1 17 SER QB 1 18 GLU H 3.233 . 4.203 2.966 1.892 3.290 . 0 0 "[ . 1]" 1
155 1 17 SER QB 1 19 PRO HD2 3.988 . 5.184 4.752 3.429 5.090 . 0 0 "[ . 1]" 1
156 1 18 GLU H 1 18 GLU HB2 3.462 . 4.501 2.359 2.089 3.065 . 0 0 "[ . 1]" 1
157 1 18 GLU H 1 18 GLU HB3 3.847 . 5.001 3.269 2.762 3.609 . 0 0 "[ . 1]" 1
158 1 18 GLU H 1 19 PRO HD2 4.525 . 5.883 2.490 2.333 2.884 . 0 0 "[ . 1]" 1
159 1 18 GLU HA 1 20 ALA H 5.426 . 7.054 3.722 3.655 3.866 . 0 0 "[ . 1]" 1
160 1 19 PRO HA 1 19 PRO HD2 2.945 . 3.829 3.877 3.860 3.885 0.057 9 0 "[ . 1]" 1
161 1 19 PRO HA 1 19 PRO HD3 2.886 . 3.752 3.879 3.843 3.921 0.169 2 0 "[ . 1]" 1
162 1 19 PRO HA 1 20 ALA H 4.270 . 5.551 2.876 2.787 2.986 . 0 0 "[ . 1]" 1
163 1 19 PRO HB2 1 19 PRO HD2 3.247 . 4.221 2.953 2.881 3.049 . 0 0 "[ . 1]" 1
164 1 19 PRO HB2 1 19 PRO HD3 3.418 . 4.443 3.899 3.860 3.944 . 0 0 "[ . 1]" 1
165 1 19 PRO HB3 1 19 PRO HD2 3.356 . 4.363 3.857 3.833 3.877 . 0 0 "[ . 1]" 1
166 1 19 PRO HB3 1 19 PRO HD3 3.394 . 4.412 4.036 3.999 4.060 . 0 0 "[ . 1]" 1
167 1 19 PRO HB3 1 20 ALA H 3.559 . 4.627 4.669 4.659 4.681 0.054 3 0 "[ . 1]" 1
168 1 19 PRO HB3 1 22 LYS HA 3.553 . 4.619 4.644 4.633 4.665 0.046 1 0 "[ . 1]" 1
169 1 19 PRO HD2 1 20 ALA H 4.609 . 5.992 3.912 3.571 4.060 . 0 0 "[ . 1]" 1
170 1 19 PRO HD3 1 20 ALA H 5.166 . 6.716 4.483 4.270 4.572 . 0 0 "[ . 1]" 1
171 1 20 ALA H 1 20 ALA MB 3.088 . 4.014 2.154 2.078 2.237 . 0 0 "[ . 1]" 1
172 1 20 ALA H 1 21 GLN H 3.843 . 4.996 2.687 2.632 2.792 . 0 0 "[ . 1]" 1
173 1 20 ALA HA 1 21 GLN H 2.514 . 3.268 3.429 3.401 3.467 0.199 7 0 "[ . 1]" 1
174 1 20 ALA MB 1 21 GLN H 3.992 . 5.190 2.860 2.691 3.027 . 0 0 "[ . 1]" 1
175 1 21 GLN H 1 21 GLN HB2 3.374 . 4.386 2.714 2.275 3.640 . 0 0 "[ . 1]" 1
176 1 22 LYS H 1 22 LYS HA 2.795 . 3.634 2.783 2.734 2.829 . 0 0 "[ . 1]" 1
177 1 22 LYS H 1 22 LYS HB2 4.002 . 5.203 2.312 2.055 2.711 . 0 0 "[ . 1]" 1
178 1 22 LYS H 1 22 LYS QG 4.336 . 5.637 3.720 2.066 4.028 . 0 0 "[ . 1]" 1
179 1 22 LYS HA 1 23 ILE HA 4.226 . 5.494 4.567 4.538 4.606 . 0 0 "[ . 1]" 1
180 1 22 LYS HA 1 23 ILE HG13 3.975 . 5.168 4.674 4.305 5.171 0.004 5 0 "[ . 1]" 1
181 1 22 LYS HB2 1 23 ILE HG13 3.709 . 4.822 4.072 2.519 4.840 0.019 5 0 "[ . 1]" 1
182 1 23 ILE H 1 23 ILE HA 2.834 . 3.684 2.935 2.922 2.950 . 0 0 "[ . 1]" 1
183 1 23 ILE H 1 23 ILE HB 3.388 . 4.404 2.907 2.633 3.836 . 0 0 "[ . 1]" 1
184 1 23 ILE H 1 23 ILE MD 4.764 . 6.193 3.312 2.879 3.780 . 0 0 "[ . 1]" 1
185 1 23 ILE HA 1 23 ILE HG12 3.996 . 5.195 3.165 2.708 4.179 . 0 0 "[ . 1]" 1
stop_
save_