NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
371467 |
1cl4   |
4498 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1cl4
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 203
_Distance_constraint_stats_list.Viol_count 471
_Distance_constraint_stats_list.Viol_total 913.115
_Distance_constraint_stats_list.Viol_max 0.658
_Distance_constraint_stats_list.Viol_rms 0.0944
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0312
_Distance_constraint_stats_list.Viol_average_violations_only 0.1616
_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 29 VAL 2.272 0.325 12 0 "[ . 1 ]"
1 30 PRO 10.207 0.645 1 12 [+*********-*]
1 31 GLY 0.684 0.146 1 0 "[ . 1 ]"
1 32 LEU 7.878 0.463 1 0 "[ . 1 ]"
1 33 CYS 20.096 0.625 10 12 [****-****+**]
1 34 PRO 0.000 0.000 . 0 "[ . 1 ]"
1 35 ARG 1.340 0.125 8 0 "[ . 1 ]"
1 36 CYS 13.116 0.658 7 12 [**-***+*****]
1 37 LYS 23.498 0.658 7 12 [****-*+*****]
1 38 ARG 3.592 0.161 1 0 "[ . 1 ]"
1 39 GLY 0.784 0.134 8 0 "[ . 1 ]"
1 40 LYS 4.786 0.407 9 0 "[ . 1 ]"
1 41 HIS 17.100 0.645 1 12 [+*********-*]
1 42 TRP 6.476 0.261 3 0 "[ . 1 ]"
1 43 ALA 0.019 0.018 8 0 "[ . 1 ]"
1 44 ASN 0.000 0.000 . 0 "[ . 1 ]"
1 45 GLU 0.559 0.130 3 0 "[ . 1 ]"
1 46 CYS 0.637 0.088 7 0 "[ . 1 ]"
1 47 LYS 3.250 0.439 1 0 "[ . 1 ]"
1 48 SER 4.961 0.439 1 0 "[ . 1 ]"
1 50 THR 0.573 0.123 2 0 "[ . 1 ]"
1 51 ASP 0.000 0.000 . 0 "[ . 1 ]"
1 52 ASN 0.306 0.095 7 0 "[ . 1 ]"
1 53 GLN 1.496 0.225 2 0 "[ . 1 ]"
1 54 GLY 0.000 0.000 . 0 "[ . 1 ]"
1 55 ASN 4.775 0.318 10 0 "[ . 1 ]"
1 56 PRO 0.079 0.079 2 0 "[ . 1 ]"
1 57 ILE 3.212 0.247 7 0 "[ . 1 ]"
1 59 PRO 0.171 0.064 9 0 "[ . 1 ]"
1 60 HIS 0.171 0.064 9 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 29 VAL H 1 29 VAL HB 3.400 . 3.500 3.088 2.655 3.607 0.107 3 0 "[ . 1 ]" 1
2 1 29 VAL H 1 29 VAL MG1 4.100 . 5.300 3.865 3.579 4.009 . 0 0 "[ . 1 ]" 1
3 1 29 VAL H 1 29 VAL MG2 2.800 . 3.800 2.500 1.899 3.293 . 0 0 "[ . 1 ]" 1
4 1 29 VAL HA 1 29 VAL MG1 3.300 . 3.800 2.168 1.963 2.580 . 0 0 "[ . 1 ]" 1
5 1 29 VAL HA 1 29 VAL MG2 3.400 . 3.800 2.630 2.159 3.056 . 0 0 "[ . 1 ]" 1
6 1 29 VAL HA 1 30 PRO HD2 2.800 . 3.500 2.848 2.434 3.710 0.210 12 0 "[ . 1 ]" 1
7 1 29 VAL HA 1 30 PRO HD3 2.900 . 3.500 3.056 2.058 3.825 0.325 12 0 "[ . 1 ]" 1
8 1 29 VAL HA 1 42 TRP HZ2 3.600 . 5.000 5.079 4.974 5.234 0.234 4 0 "[ . 1 ]" 1
9 1 29 VAL MG1 1 30 PRO HD3 3.500 . 5.300 3.820 1.811 4.622 . 0 0 "[ . 1 ]" 1
10 1 30 PRO HA 1 30 PRO HB2 2.600 . 3.500 2.770 2.751 2.783 . 0 0 "[ . 1 ]" 1
11 1 30 PRO HA 1 30 PRO HB3 2.800 . 3.500 2.285 2.264 2.291 . 0 0 "[ . 1 ]" 1
12 1 30 PRO HA 1 31 GLY H 2.400 . 2.500 2.521 2.371 2.616 0.116 4 0 "[ . 1 ]" 1
13 1 30 PRO HB2 1 31 GLY H 3.600 . 5.000 2.758 2.545 3.125 . 0 0 "[ . 1 ]" 1
14 1 30 PRO HB2 1 41 HIS HA 3.900 . 5.000 4.539 4.318 4.969 . 0 0 "[ . 1 ]" 1
15 1 30 PRO HB2 1 42 TRP HH2 3.600 . 5.000 3.982 3.889 4.278 . 0 0 "[ . 1 ]" 1
16 1 30 PRO HB3 1 31 GLY H 3.600 . 5.000 3.533 3.375 3.733 . 0 0 "[ . 1 ]" 1
17 1 30 PRO HB3 1 42 TRP HH2 3.500 . 5.000 5.119 5.036 5.261 0.261 3 0 "[ . 1 ]" 1
18 1 30 PRO HD2 1 42 TRP HE1 4.300 . 5.000 4.742 4.266 5.030 0.030 2 0 "[ . 1 ]" 1
19 1 30 PRO HD2 1 42 TRP HZ2 3.300 . 3.500 2.982 2.604 3.366 . 0 0 "[ . 1 ]" 1
20 1 30 PRO QG 1 41 HIS HA 2.900 . 3.500 4.089 4.037 4.145 0.645 1 12 [+*********-*] 1
21 1 30 PRO QG 1 42 TRP H 4.000 . 5.000 4.592 4.508 4.700 . 0 0 "[ . 1 ]" 1
22 1 30 PRO QG 1 42 TRP HD1 4.100 . 5.000 4.598 4.417 4.813 . 0 0 "[ . 1 ]" 1
23 1 30 PRO QG 1 42 TRP HE1 4.500 . 5.000 3.960 3.802 4.437 . 0 0 "[ . 1 ]" 1
24 1 31 GLY H 1 31 GLY HA2 2.900 . 3.500 2.992 2.982 2.997 . 0 0 "[ . 1 ]" 1
25 1 31 GLY HA2 1 32 LEU H 2.700 . 3.500 3.070 2.871 3.234 . 0 0 "[ . 1 ]" 1
26 1 31 GLY HA3 1 32 LEU H 3.000 . 3.500 2.162 2.137 2.192 . 0 0 "[ . 1 ]" 1
27 1 31 GLY HA3 1 33 CYS H 4.200 . 5.000 4.665 4.522 5.146 0.146 1 0 "[ . 1 ]" 1
28 1 32 LEU H 1 32 LEU HB2 2.500 . 3.500 2.657 2.409 2.770 . 0 0 "[ . 1 ]" 1
29 1 32 LEU H 1 32 LEU HB3 2.700 . 3.500 3.053 2.779 3.222 . 0 0 "[ . 1 ]" 1
30 1 32 LEU H 1 32 LEU MD1 3.800 . 5.300 4.386 4.244 4.457 . 0 0 "[ . 1 ]" 1
31 1 32 LEU H 1 32 LEU MD2 4.000 . 5.300 4.240 3.771 4.438 . 0 0 "[ . 1 ]" 1
32 1 32 LEU H 1 32 LEU HG 4.100 . 5.000 4.474 4.189 4.894 . 0 0 "[ . 1 ]" 1
33 1 32 LEU H 1 33 CYS H 3.300 . 3.500 3.664 3.486 3.963 0.463 1 0 "[ . 1 ]" 1
34 1 32 LEU HA 1 32 LEU HB2 2.800 . 3.500 2.429 2.368 2.551 . 0 0 "[ . 1 ]" 1
35 1 32 LEU HA 1 32 LEU MD1 3.600 . 5.300 3.491 3.368 3.629 . 0 0 "[ . 1 ]" 1
36 1 32 LEU HA 1 32 LEU MD2 2.600 . 3.800 2.881 1.713 3.428 0.087 12 0 "[ . 1 ]" 1
37 1 32 LEU HA 1 33 CYS H 2.500 . 3.500 3.329 1.996 3.488 . 0 0 "[ . 1 ]" 1
38 1 32 LEU HA 1 40 LYS HA 3.100 . 3.500 2.170 1.918 2.356 . 0 0 "[ . 1 ]" 1
39 1 32 LEU HA 1 40 LYS QG 3.100 . 4.500 2.757 1.985 3.533 . 0 0 "[ . 1 ]" 1
40 1 32 LEU HA 1 41 HIS H 4.000 . 5.000 4.055 3.835 4.236 . 0 0 "[ . 1 ]" 1
41 1 32 LEU HB2 1 32 LEU MD1 2.700 . 3.800 2.373 2.017 3.134 . 0 0 "[ . 1 ]" 1
42 1 32 LEU HB2 1 32 LEU MD2 3.000 . 3.800 2.995 2.553 3.173 . 0 0 "[ . 1 ]" 1
43 1 32 LEU HB2 1 33 CYS H 3.700 . 5.000 3.532 3.373 4.388 . 0 0 "[ . 1 ]" 1
44 1 32 LEU HB2 1 37 LYS HA 3.400 . 5.000 4.906 4.547 5.123 0.123 1 0 "[ . 1 ]" 1
45 1 32 LEU HB3 1 32 LEU MD1 2.900 . 3.800 2.490 2.029 2.741 . 0 0 "[ . 1 ]" 1
46 1 32 LEU HB3 1 33 CYS H 3.900 . 5.000 2.120 1.844 4.221 . 0 0 "[ . 1 ]" 1
47 1 32 LEU MD1 1 37 LYS HA 3.100 . 3.800 2.318 1.806 2.616 . 0 0 "[ . 1 ]" 1
48 1 32 LEU MD1 1 37 LYS HB3 3.100 . 3.800 2.974 2.716 3.201 . 0 0 "[ . 1 ]" 1
49 1 32 LEU MD2 1 33 CYS H 3.000 . 3.800 2.381 1.918 3.403 . 0 0 "[ . 1 ]" 1
50 1 32 LEU MD2 1 37 LYS HA 3.100 . 3.800 1.765 1.648 2.073 0.152 1 0 "[ . 1 ]" 1
51 1 32 LEU MD2 1 39 GLY H 3.000 . 3.800 2.963 1.854 3.290 . 0 0 "[ . 1 ]" 1
52 1 32 LEU HG 1 33 CYS H 3.400 . 3.500 3.720 3.577 3.869 0.369 5 0 "[ . 1 ]" 1
53 1 32 LEU HG 1 37 LYS H 3.400 . 5.000 5.174 5.094 5.373 0.373 8 0 "[ . 1 ]" 1
54 1 32 LEU HG 1 37 LYS HA 2.600 . 5.000 2.768 2.464 3.063 . 0 0 "[ . 1 ]" 1
55 1 33 CYS H 1 33 CYS QB 2.700 . 3.500 3.118 2.287 3.214 . 0 0 "[ . 1 ]" 1
56 1 33 CYS H 1 40 LYS HA 3.200 . 3.500 3.631 2.043 3.893 0.393 8 0 "[ . 1 ]" 1
57 1 33 CYS H 1 41 HIS H 3.400 . 3.500 3.552 2.426 3.687 0.187 12 0 "[ . 1 ]" 1
58 1 33 CYS QB 1 37 LYS H 3.400 . 3.500 4.074 4.017 4.125 0.625 10 12 [****-****+**] 1
59 1 33 CYS QB 1 39 GLY H 4.400 . 5.000 3.657 3.394 4.606 . 0 0 "[ . 1 ]" 1
60 1 33 CYS QB 1 41 HIS H 3.400 . 3.500 2.080 1.834 2.563 . 0 0 "[ . 1 ]" 1
61 1 33 CYS QB 1 41 HIS HD2 3.100 . 3.500 2.870 2.687 3.023 . 0 0 "[ . 1 ]" 1
62 1 33 CYS QB 1 41 HIS HE1 4.300 . 5.000 3.815 3.607 3.960 . 0 0 "[ . 1 ]" 1
63 1 33 CYS SG 1 35 ARG H 2.000 . 2.300 2.412 2.392 2.425 0.125 8 0 "[ . 1 ]" 1
64 1 33 CYS SG 1 35 ARG N 3.000 2.400 3.300 3.269 3.203 3.293 . 0 0 "[ . 1 ]" 1
65 1 33 CYS SG 1 36 CYS H 2.000 . 2.300 2.421 2.405 2.442 0.142 1 0 "[ . 1 ]" 1
66 1 33 CYS SG 1 36 CYS N 3.000 2.400 3.300 3.377 3.345 3.396 0.096 2 0 "[ . 1 ]" 1
67 1 34 PRO HA 1 34 PRO HB3 2.900 . 3.500 2.304 2.298 2.307 . 0 0 "[ . 1 ]" 1
68 1 34 PRO HA 1 34 PRO HG3 3.800 . 5.000 3.988 3.983 3.992 . 0 0 "[ . 1 ]" 1
69 1 34 PRO QD 1 35 ARG H 3.700 . 6.000 2.886 2.826 3.065 . 0 0 "[ . 1 ]" 1
70 1 35 ARG H 1 35 ARG HB2 3.300 . 3.500 2.692 2.428 3.218 . 0 0 "[ . 1 ]" 1
71 1 35 ARG H 1 35 ARG HB3 3.000 . 3.500 3.080 2.764 3.439 . 0 0 "[ . 1 ]" 1
72 1 35 ARG H 1 36 CYS H 2.700 . 3.500 2.213 2.021 2.392 . 0 0 "[ . 1 ]" 1
73 1 35 ARG HA 1 36 CYS H 4.600 . 5.000 3.590 3.570 3.604 . 0 0 "[ . 1 ]" 1
74 1 35 ARG HB2 1 36 CYS H 3.700 . 5.000 3.255 2.821 3.640 . 0 0 "[ . 1 ]" 1
75 1 36 CYS H 1 37 LYS H 2.600 . 3.500 4.074 4.045 4.158 0.658 7 12 [**-***+*****] 1
76 1 36 CYS HA 1 36 CYS HB2 2.900 . 3.500 2.409 2.398 2.416 . 0 0 "[ . 1 ]" 1
77 1 36 CYS HA 1 57 ILE MD 3.800 . 5.300 3.714 3.427 3.943 . 0 0 "[ . 1 ]" 1
78 1 36 CYS HB2 1 48 SER HB2 3.600 . 5.000 3.458 3.259 3.736 . 0 0 "[ . 1 ]" 1
79 1 36 CYS HB2 1 48 SER HB3 3.400 . 3.500 3.579 3.486 3.656 0.156 6 0 "[ . 1 ]" 1
80 1 36 CYS HB2 1 57 ILE MD 2.700 . 3.800 2.334 2.125 2.599 . 0 0 "[ . 1 ]" 1
81 1 36 CYS HB3 1 57 ILE MD 3.100 . 3.800 3.187 3.066 3.281 . 0 0 "[ . 1 ]" 1
82 1 36 CYS SG 1 38 ARG H 2.000 . 2.300 2.435 2.408 2.461 0.161 1 0 "[ . 1 ]" 1
83 1 36 CYS SG 1 38 ARG N 3.000 2.400 3.300 3.406 3.377 3.424 0.124 1 0 "[ . 1 ]" 1
84 1 37 LYS H 1 37 LYS HA 2.400 . 2.500 2.832 2.818 2.855 0.355 1 0 "[ . 1 ]" 1
85 1 37 LYS H 1 37 LYS HB2 3.400 . 3.500 3.417 2.888 3.971 0.471 7 0 "[ . 1 ]" 1
86 1 37 LYS H 1 38 ARG H 3.300 . 3.500 1.807 1.763 1.851 0.037 1 0 "[ . 1 ]" 1
87 1 37 LYS HA 1 37 LYS HB3 2.800 . 3.500 2.532 2.342 2.748 . 0 0 "[ . 1 ]" 1
88 1 37 LYS HA 1 38 ARG H 3.500 . 5.000 3.001 2.947 3.098 . 0 0 "[ . 1 ]" 1
89 1 37 LYS HA 1 57 ILE HG13 3.800 . 5.000 4.677 4.127 5.043 0.043 2 0 "[ . 1 ]" 1
90 1 37 LYS HB3 1 37 LYS HG2 2.500 . 3.500 2.668 2.251 3.023 . 0 0 "[ . 1 ]" 1
91 1 37 LYS HB3 1 57 ILE HG13 4.400 . 5.000 4.609 4.170 5.029 0.029 2 0 "[ . 1 ]" 1
92 1 38 ARG H 1 38 ARG HB2 3.400 . 3.500 2.680 2.543 2.857 . 0 0 "[ . 1 ]" 1
93 1 38 ARG H 1 38 ARG HB3 3.000 . 3.500 3.075 2.868 3.246 . 0 0 "[ . 1 ]" 1
94 1 38 ARG H 1 39 GLY H 2.700 . 3.500 2.522 2.275 3.278 . 0 0 "[ . 1 ]" 1
95 1 38 ARG HA 1 38 ARG HB3 2.600 . 3.500 2.952 2.899 3.004 . 0 0 "[ . 1 ]" 1
96 1 38 ARG HA 1 39 GLY H 3.800 . 5.000 2.982 2.524 3.142 . 0 0 "[ . 1 ]" 1
97 1 38 ARG HB2 1 38 ARG QD 3.200 . 4.500 2.749 2.023 3.372 . 0 0 "[ . 1 ]" 1
98 1 38 ARG HB2 1 38 ARG HG3 2.500 . 3.500 2.480 2.253 3.032 . 0 0 "[ . 1 ]" 1
99 1 38 ARG HB3 1 38 ARG QD 3.300 . 4.500 2.458 1.956 3.316 . 0 0 "[ . 1 ]" 1
100 1 38 ARG HB3 1 39 GLY H 3.700 . 5.000 4.059 3.918 4.314 . 0 0 "[ . 1 ]" 1
101 1 38 ARG HB3 1 41 HIS HE1 4.200 . 5.000 5.031 4.759 5.093 0.093 2 0 "[ . 1 ]" 1
102 1 39 GLY HA2 1 40 LYS H 3.300 . 3.500 2.898 2.453 3.051 . 0 0 "[ . 1 ]" 1
103 1 39 GLY HA2 1 41 HIS HE1 3.300 . 3.500 3.565 3.526 3.634 0.134 8 0 "[ . 1 ]" 1
104 1 39 GLY HA3 1 40 LYS H 3.500 . 5.000 2.308 2.148 2.778 . 0 0 "[ . 1 ]" 1
105 1 39 GLY HA3 1 41 HIS HE1 4.100 . 5.000 1.902 1.865 1.961 . 0 0 "[ . 1 ]" 1
106 1 40 LYS H 1 40 LYS HB2 3.200 . 3.500 3.077 2.416 3.489 . 0 0 "[ . 1 ]" 1
107 1 40 LYS H 1 40 LYS HB3 3.300 . 3.500 3.614 3.294 3.907 0.407 9 0 "[ . 1 ]" 1
108 1 40 LYS HA 1 40 LYS HB2 2.700 . 3.500 2.867 2.747 3.007 . 0 0 "[ . 1 ]" 1
109 1 40 LYS HA 1 40 LYS QG 3.000 . 4.500 2.444 1.960 3.097 . 0 0 "[ . 1 ]" 1
110 1 40 LYS HA 1 41 HIS H 2.600 . 3.500 2.414 2.263 2.653 . 0 0 "[ . 1 ]" 1
111 1 40 LYS HB2 1 40 LYS QG 2.200 . 3.500 2.426 2.179 2.544 . 0 0 "[ . 1 ]" 1
112 1 40 LYS HB2 1 41 HIS H 4.000 . 5.000 4.471 4.016 4.745 . 0 0 "[ . 1 ]" 1
113 1 40 LYS HB3 1 40 LYS QG 2.600 . 4.500 2.283 2.166 2.542 . 0 0 "[ . 1 ]" 1
114 1 41 HIS H 1 41 HIS QB 3.500 . 5.000 3.352 3.097 3.408 . 0 0 "[ . 1 ]" 1
115 1 41 HIS HA 1 42 TRP H 3.000 . 3.500 2.599 2.553 2.665 . 0 0 "[ . 1 ]" 1
116 1 41 HIS QB 1 41 HIS HD2 . . 2.500 2.909 2.872 2.953 0.453 7 0 "[ . 1 ]" 1
117 1 41 HIS QB 1 42 TRP H 2.900 . 3.500 1.797 1.784 1.827 0.016 1 0 "[ . 1 ]" 1
118 1 41 HIS QB 1 42 TRP HB3 3.500 . 5.000 5.109 5.087 5.125 0.125 10 0 "[ . 1 ]" 1
119 1 41 HIS QB 1 42 TRP HD1 4.100 . 5.000 4.872 4.840 4.912 . 0 0 "[ . 1 ]" 1
120 1 41 HIS QB 1 42 TRP HH2 3.800 . 5.000 4.906 4.840 4.959 . 0 0 "[ . 1 ]" 1
121 1 41 HIS QB 1 42 TRP HZ3 3.800 . 5.000 4.552 4.508 4.620 . 0 0 "[ . 1 ]" 1
122 1 41 HIS HD2 1 46 CYS HA 2.800 . 3.500 2.428 2.217 2.713 . 0 0 "[ . 1 ]" 1
123 1 41 HIS HD2 1 46 CYS HB2 3.500 . 3.500 1.848 1.816 1.875 . 0 0 "[ . 1 ]" 1
124 1 41 HIS HD2 1 46 CYS HB3 2.800 . 3.500 3.552 3.510 3.588 0.088 7 0 "[ . 1 ]" 1
125 1 42 TRP H 1 42 TRP HB2 3.500 . 5.000 3.186 3.073 3.353 . 0 0 "[ . 1 ]" 1
126 1 42 TRP H 1 42 TRP HB3 2.900 . 3.500 3.541 3.528 3.548 0.048 6 0 "[ . 1 ]" 1
127 1 42 TRP H 1 42 TRP HD1 3.100 . 3.500 3.626 3.583 3.663 0.163 1 0 "[ . 1 ]" 1
128 1 42 TRP H 1 45 GLU HB2 4.000 . 5.000 4.708 4.472 5.019 0.019 11 0 "[ . 1 ]" 1
129 1 42 TRP H 1 45 GLU HB3 4.000 . 5.000 2.994 2.715 3.273 . 0 0 "[ . 1 ]" 1
130 1 42 TRP HA 1 42 TRP HD1 5.100 . 5.100 4.899 4.816 4.929 . 0 0 "[ . 1 ]" 1
131 1 42 TRP HA 1 42 TRP HE3 2.900 . 3.500 2.697 2.472 3.042 . 0 0 "[ . 1 ]" 1
132 1 42 TRP HB2 1 42 TRP HD1 2.800 . 3.500 2.538 2.517 2.563 . 0 0 "[ . 1 ]" 1
133 1 42 TRP HB3 1 42 TRP HD1 3.100 . 3.500 3.514 3.444 3.599 0.099 3 0 "[ . 1 ]" 1
134 1 42 TRP HB3 1 42 TRP HE3 3.500 . 3.500 3.118 2.953 3.227 . 0 0 "[ . 1 ]" 1
135 1 42 TRP HB3 1 43 ALA H 4.300 . 5.000 2.995 2.858 3.085 . 0 0 "[ . 1 ]" 1
136 1 42 TRP HD1 1 45 GLU HB3 3.300 . 3.500 3.475 3.173 3.615 0.115 3 0 "[ . 1 ]" 1
137 1 43 ALA H 1 43 ALA MB 3.000 . 3.800 2.169 2.058 2.272 . 0 0 "[ . 1 ]" 1
138 1 43 ALA MB 1 44 ASN H 4.000 . 5.300 2.130 1.951 2.258 . 0 0 "[ . 1 ]" 1
139 1 43 ALA O 1 46 CYS H 2.000 . 2.300 2.172 2.086 2.318 0.018 8 0 "[ . 1 ]" 1
140 1 43 ALA O 1 46 CYS N 3.000 2.400 3.300 2.760 2.639 2.894 . 0 0 "[ . 1 ]" 1
141 1 44 ASN H 1 44 ASN HB2 3.800 . 5.000 2.369 2.125 2.713 . 0 0 "[ . 1 ]" 1
142 1 44 ASN H 1 45 GLU H 3.500 . 5.000 3.055 2.845 4.135 . 0 0 "[ . 1 ]" 1
143 1 45 GLU H 1 45 GLU HB2 3.100 . 3.500 3.135 2.611 3.630 0.130 3 0 "[ . 1 ]" 1
144 1 45 GLU H 1 45 GLU HB3 3.000 . 3.500 2.723 2.419 3.623 0.123 3 0 "[ . 1 ]" 1
145 1 45 GLU H 1 46 CYS H 2.600 . 3.500 3.120 1.855 3.429 . 0 0 "[ . 1 ]" 1
146 1 45 GLU HA 1 45 GLU HB3 2.600 . 3.500 3.033 2.990 3.041 . 0 0 "[ . 1 ]" 1
147 1 45 GLU HA 1 46 CYS H 4.000 . 5.000 2.635 2.548 2.954 . 0 0 "[ . 1 ]" 1
148 1 45 GLU HB2 1 46 CYS H 4.000 . 5.000 4.679 4.603 4.692 . 0 0 "[ . 1 ]" 1
149 1 46 CYS H 1 46 CYS HB2 3.000 . 3.500 3.374 3.322 3.439 . 0 0 "[ . 1 ]" 1
150 1 46 CYS H 1 46 CYS HB3 2.900 . 3.500 2.556 2.456 2.640 . 0 0 "[ . 1 ]" 1
151 1 46 CYS HA 1 47 LYS H 2.900 . 3.500 2.260 2.152 2.345 . 0 0 "[ . 1 ]" 1
152 1 46 CYS HA 1 47 LYS HA 3.700 . 5.000 4.514 4.447 4.560 . 0 0 "[ . 1 ]" 1
153 1 47 LYS HA 1 48 SER HB2 3.400 . 3.500 3.771 3.713 3.939 0.439 1 0 "[ . 1 ]" 1
154 1 48 SER H 1 48 SER HB2 3.200 . 3.500 2.760 1.907 2.966 . 0 0 "[ . 1 ]" 1
155 1 48 SER H 1 48 SER HB3 3.400 . 3.500 3.502 3.188 3.568 0.068 12 0 "[ . 1 ]" 1
156 1 48 SER HB2 1 57 ILE MD 4.000 . 5.300 2.963 2.593 3.249 . 0 0 "[ . 1 ]" 1
157 1 48 SER HB3 1 50 THR H 3.600 . 5.000 3.940 3.224 4.378 . 0 0 "[ . 1 ]" 1
158 1 48 SER HB3 1 55 ASN HA 2.600 . 3.500 3.338 2.972 3.585 0.085 5 0 "[ . 1 ]" 1
159 1 48 SER HB3 1 56 PRO QD 2.400 . 3.500 2.614 2.519 2.715 . 0 0 "[ . 1 ]" 1
160 1 48 SER HB3 1 57 ILE MD 3.500 . 5.300 1.974 1.769 2.391 0.031 2 0 "[ . 1 ]" 1
161 1 50 THR H 1 50 THR MG 3.500 . 5.300 3.553 3.265 3.787 . 0 0 "[ . 1 ]" 1
162 1 50 THR HA 1 50 THR MG 3.400 . 3.800 2.702 2.467 2.924 . 0 0 "[ . 1 ]" 1
163 1 50 THR HB 1 51 ASP H 3.300 . 3.500 2.866 2.628 3.094 . 0 0 "[ . 1 ]" 1
164 1 50 THR HB 1 56 PRO QD 2.300 . 3.500 2.259 2.023 2.486 . 0 0 "[ . 1 ]" 1
165 1 50 THR HB 1 57 ILE HA 2.900 . 3.500 3.469 3.210 3.623 0.123 2 0 "[ . 1 ]" 1
166 1 50 THR HB 1 57 ILE HG12 4.300 . 5.000 4.911 4.736 5.069 0.069 2 0 "[ . 1 ]" 1
167 1 50 THR MG 1 51 ASP H 3.800 . 5.300 2.800 2.360 3.191 . 0 0 "[ . 1 ]" 1
168 1 50 THR MG 1 56 PRO HA 3.200 . 3.800 3.696 3.556 3.879 0.079 2 0 "[ . 1 ]" 1
169 1 51 ASP H 1 51 ASP HB2 2.900 . 3.500 2.922 2.442 3.262 . 0 0 "[ . 1 ]" 1
170 1 51 ASP H 1 57 ILE MD 4.200 . 5.300 4.615 4.553 4.677 . 0 0 "[ . 1 ]" 1
171 1 51 ASP HB2 1 52 ASN H 3.000 . 3.500 2.986 2.045 3.499 . 0 0 "[ . 1 ]" 1
172 1 51 ASP HB3 1 52 ASN H 2.900 . 3.500 2.043 1.843 2.319 . 0 0 "[ . 1 ]" 1
173 1 52 ASN H 1 52 ASN HB3 3.500 . 3.500 2.958 2.518 3.541 0.041 7 0 "[ . 1 ]" 1
174 1 52 ASN HA 1 52 ASN HB2 2.900 . 3.500 2.470 2.287 2.643 . 0 0 "[ . 1 ]" 1
175 1 52 ASN HB3 1 52 ASN HD21 3.100 . 3.500 2.905 2.245 3.595 0.095 7 0 "[ . 1 ]" 1
176 1 52 ASN HB3 1 52 ASN HD22 3.900 . 5.000 3.795 3.510 4.112 . 0 0 "[ . 1 ]" 1
177 1 52 ASN HD22 1 53 GLN HE22 4.200 . 5.000 4.461 3.665 5.022 0.022 2 0 "[ . 1 ]" 1
178 1 53 GLN H 1 53 GLN HB2 3.000 . 3.500 2.723 2.409 3.665 0.165 1 0 "[ . 1 ]" 1
179 1 53 GLN H 1 53 GLN HB3 2.800 . 3.500 3.465 3.058 3.725 0.225 2 0 "[ . 1 ]" 1
180 1 53 GLN HA 1 53 GLN HB3 2.600 . 3.500 2.692 2.319 3.005 . 0 0 "[ . 1 ]" 1
181 1 53 GLN HB2 1 55 ASN HD21 4.300 . 5.000 4.951 4.678 5.073 0.073 10 0 "[ . 1 ]" 1
182 1 54 GLY H 1 54 GLY HA2 2.900 . 3.500 2.981 2.925 2.993 . 0 0 "[ . 1 ]" 1
183 1 54 GLY H 1 55 ASN H 2.900 . 3.500 2.044 1.857 2.459 . 0 0 "[ . 1 ]" 1
184 1 55 ASN H 1 55 ASN HB2 3.400 . 3.500 3.188 2.471 3.818 0.318 10 0 "[ . 1 ]" 1
185 1 55 ASN HA 1 55 ASN HB2 2.900 . 3.500 2.782 2.398 3.003 . 0 0 "[ . 1 ]" 1
186 1 55 ASN HA 1 56 PRO QD 3.000 . 4.500 2.396 1.930 2.988 . 0 0 "[ . 1 ]" 1
187 1 55 ASN HB2 1 55 ASN HD21 3.300 . 3.500 2.682 2.250 3.597 0.097 10 0 "[ . 1 ]" 1
188 1 55 ASN HB2 1 56 PRO QD 3.000 . 4.500 3.877 3.709 4.056 . 0 0 "[ . 1 ]" 1
189 1 55 ASN HB3 1 55 ASN HD21 2.700 . 3.500 3.441 2.639 3.592 0.092 12 0 "[ . 1 ]" 1
190 1 55 ASN HB3 1 55 ASN HD22 3.600 . 5.000 4.043 3.674 4.117 . 0 0 "[ . 1 ]" 1
191 1 55 ASN O 1 57 ILE H 2.000 . 2.300 2.498 2.319 2.547 0.247 7 0 "[ . 1 ]" 1
192 1 55 ASN O 1 57 ILE N 3.000 2.400 3.300 3.149 3.099 3.202 . 0 0 "[ . 1 ]" 1
193 1 56 PRO HA 1 57 ILE H 3.000 . 3.500 3.059 2.626 3.153 . 0 0 "[ . 1 ]" 1
194 1 56 PRO QD 1 57 ILE HA 3.200 . 4.500 3.924 3.835 4.088 . 0 0 "[ . 1 ]" 1
195 1 56 PRO QD 1 57 ILE HG12 3.200 . 4.500 3.490 3.464 3.514 . 0 0 "[ . 1 ]" 1
196 1 57 ILE H 1 57 ILE HB 3.100 . 3.500 3.001 2.948 3.070 . 0 0 "[ . 1 ]" 1
197 1 57 ILE H 1 57 ILE HG12 3.400 . 3.500 1.818 1.792 1.847 0.008 10 0 "[ . 1 ]" 1
198 1 57 ILE H 1 57 ILE HG13 3.700 . 5.000 3.322 3.287 3.467 . 0 0 "[ . 1 ]" 1
199 1 57 ILE HA 1 57 ILE HG12 2.700 . 3.500 3.509 3.407 3.550 0.050 11 0 "[ . 1 ]" 1
200 1 57 ILE HB 1 57 ILE MD 3.000 . 3.800 3.202 3.191 3.211 . 0 0 "[ . 1 ]" 1
201 1 57 ILE HB 1 57 ILE HG12 2.800 . 3.500 2.416 2.387 2.524 . 0 0 "[ . 1 ]" 1
202 1 59 PRO HA 1 60 HIS H 2.800 . 3.500 3.083 2.263 3.564 0.064 9 0 "[ . 1 ]" 1
203 1 60 HIS H 1 60 HIS HB3 4.200 . 5.000 3.518 2.386 4.075 . 0 0 "[ . 1 ]" 1
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