NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
385450 |
1l2y   |
5292 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1l2y
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 159
_Distance_constraint_stats_list.Viol_count 1217
_Distance_constraint_stats_list.Viol_total 9616.407
_Distance_constraint_stats_list.Viol_max 0.846
_Distance_constraint_stats_list.Viol_rms 0.1192
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0419
_Distance_constraint_stats_list.Viol_average_violations_only 0.2079
_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 ASN 10.543 0.707 35 3 "[ . 1 . 2 .- 3 +* ]"
1 2 LEU 15.472 0.707 35 3 "[ . 1 . 2 .- 3 +* ]"
1 3 TYR 92.191 0.846 33 35 "[-***.****** *** ****************+*****]"
1 4 ILE 7.608 0.433 22 0 "[ . 1 . 2 . 3 . ]"
1 5 GLN 22.324 0.649 31 5 "[ .* -1 . 2 .* 3+ * ]"
1 6 TRP 49.149 0.545 8 5 "[ .* + 1 *. 2 . 3 * *. ]"
1 7 LEU 92.989 0.846 33 38 [********************************+***-*]
1 8 LYS 39.992 0.656 19 32 "[** *** ***-***.***+**** ******* **** *]"
1 9 ASP 9.833 0.397 14 0 "[ . 1 . 2 . 3 . ]"
1 10 GLY 0.428 0.122 29 0 "[ . 1 . 2 . 3 . ]"
1 11 GLY 18.063 0.589 3 4 "[ + . 1 . 2 . ** . - ]"
1 12 PRO 30.428 0.532 34 4 "[ .* - 1 . 2 . 3 * +. ]"
1 13 SER 14.039 0.417 10 0 "[ . 1 . 2 . 3 . ]"
1 14 SER 2.259 0.502 25 1 "[ . 1 . 2 + 3 . ]"
1 15 GLY 5.637 0.423 12 0 "[ . 1 . 2 . 3 . ]"
1 16 ARG 15.165 0.545 8 4 "[ . + 1 -. 2 . 3 * *. ]"
1 17 PRO 5.340 0.166 27 0 "[ . 1 . 2 . 3 . ]"
1 18 PRO 24.174 0.617 2 6 "[-+ . * *. * * . 3 . ]"
1 19 PRO 23.750 0.510 20 2 "[ . 1 -. + . 3 . ]"
1 20 SER 0.109 0.104 5 0 "[ . 1 . 2 . 3 . ]"
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 ASN HA 1 2 LEU H 3.000 2.500 3.500 3.365 2.350 3.704 0.204 10 0 "[ . 1 . 2 . 3 . ]" 1
2 1 1 ASN HA 1 4 ILE MD 4.000 3.300 5.200 3.950 2.867 4.560 0.433 22 0 "[ . 1 . 2 . 3 . ]" 1
3 1 1 ASN QB 1 2 LEU H 3.500 2.900 4.200 2.996 2.193 4.008 0.707 35 3 "[ . 1 . 2 .- 3 +* ]" 1
4 1 2 LEU H 1 3 TYR H 3.000 2.500 3.500 3.000 2.231 3.624 0.269 14 0 "[ . 1 . 2 . 3 . ]" 1
5 1 2 LEU H 1 4 ILE H 4.000 3.300 5.000 4.686 3.944 5.365 0.365 26 0 "[ . 1 . 2 . 3 . ]" 1
6 1 2 LEU HA 1 3 TYR H 3.500 2.900 4.000 3.408 3.144 3.617 . 0 0 "[ . 1 . 2 . 3 . ]" 1
7 1 2 LEU HA 1 5 GLN H 3.000 2.500 3.500 3.473 3.245 3.745 0.245 16 0 "[ . 1 . 2 . 3 . ]" 1
8 1 2 LEU HA 1 5 GLN QB 3.500 2.900 4.200 3.107 2.706 3.713 0.194 33 0 "[ . 1 . 2 . 3 . ]" 1
9 1 2 LEU QB 1 3 TYR H 3.500 2.900 4.200 3.195 2.596 3.635 0.304 23 0 "[ . 1 . 2 . 3 . ]" 1
10 1 3 TYR H 1 4 ILE H 2.500 . 3.000 2.903 2.764 3.081 0.081 5 0 "[ . 1 . 2 . 3 . ]" 1
11 1 3 TYR HA 1 3 TYR HB2 2.500 . 3.000 2.654 2.501 2.748 . 0 0 "[ . 1 . 2 . 3 . ]" 1
12 1 3 TYR HA 1 3 TYR HB3 3.500 2.900 4.000 3.005 2.965 3.043 . 0 0 "[ . 1 . 2 . 3 . ]" 1
13 1 3 TYR HA 1 4 ILE H 3.500 2.900 4.000 3.551 3.511 3.577 . 0 0 "[ . 1 . 2 . 3 . ]" 1
14 1 3 TYR HA 1 6 TRP H 3.500 2.900 4.000 3.353 3.168 3.544 . 0 0 "[ . 1 . 2 . 3 . ]" 1
15 1 3 TYR HA 1 6 TRP HB2 3.500 2.900 4.000 3.475 3.256 3.821 . 0 0 "[ . 1 . 2 . 3 . ]" 1
16 1 3 TYR HA 1 6 TRP HE3 3.500 2.900 4.000 3.644 3.377 3.919 . 0 0 "[ . 1 . 2 . 3 . ]" 1
17 1 3 TYR HA 1 19 PRO HB2 4.000 3.300 5.000 4.955 4.631 5.067 0.067 22 0 "[ . 1 . 2 . 3 . ]" 1
18 1 3 TYR HA 1 19 PRO HD2 3.500 2.900 4.000 3.045 2.847 3.757 0.053 5 0 "[ . 1 . 2 . 3 . ]" 1
19 1 3 TYR HA 1 19 PRO QG 3.500 2.900 4.000 2.489 2.390 2.570 0.510 20 2 "[ . 1 -. + . 3 . ]" 1
20 1 3 TYR HB2 1 3 TYR QD 3.000 2.500 3.700 2.393 2.281 2.729 0.219 37 0 "[ . 1 . 2 . 3 . ]" 1
21 1 3 TYR HB2 1 19 PRO QG 3.500 2.900 4.200 3.370 2.782 3.628 0.118 35 0 "[ . 1 . 2 . 3 . ]" 1
22 1 3 TYR HB3 1 3 TYR QD 3.000 2.500 3.700 2.496 2.330 2.619 0.170 16 0 "[ . 1 . 2 . 3 . ]" 1
23 1 3 TYR QD 1 6 TRP HE3 3.500 2.900 4.400 3.430 2.993 3.840 . 0 0 "[ . 1 . 2 . 3 . ]" 1
24 1 3 TYR QD 1 7 LEU QD 3.500 2.900 4.400 2.310 2.137 3.097 0.763 37 32 "[****.****** *** * ***-** **********+*]" 1
25 1 3 TYR QD 1 19 PRO HD2 3.500 2.900 4.400 3.102 2.448 3.707 0.452 12 0 "[ . 1 . 2 . 3 . ]" 1
26 1 3 TYR QE 1 6 TRP HE3 3.500 2.900 4.400 3.265 2.911 3.680 . 0 0 "[ . 1 . 2 . 3 . ]" 1
27 1 3 TYR QE 1 6 TRP HZ3 3.500 2.900 4.000 2.743 2.468 3.283 0.432 5 0 "[ . 1 . 2 . 3 . ]" 1
28 1 3 TYR QE 1 7 LEU QD 3.500 2.900 4.400 2.268 2.054 2.660 0.846 33 31 "[*** .****** * * ***** ****** *-*+*****]" 1
29 1 3 TYR QE 1 18 PRO HB2 3.500 2.900 4.400 2.661 2.283 3.664 0.617 2 6 "[-+ . * *. * * . 3 . ]" 1
30 1 4 ILE H 1 4 ILE HB 2.500 . 3.000 2.624 2.478 2.763 . 0 0 "[ . 1 . 2 . 3 . ]" 1
31 1 4 ILE H 1 5 GLN H 3.000 2.500 3.500 2.722 2.512 2.829 . 0 0 "[ . 1 . 2 . 3 . ]" 1
32 1 4 ILE H 1 6 TRP H 4.000 3.300 5.000 4.141 3.850 4.445 . 0 0 "[ . 1 . 2 . 3 . ]" 1
33 1 4 ILE HA 1 4 ILE HB 3.500 2.900 4.000 3.045 3.037 3.056 . 0 0 "[ . 1 . 2 . 3 . ]" 1
34 1 4 ILE HA 1 5 GLN H 3.500 2.900 4.000 3.581 3.550 3.612 . 0 0 "[ . 1 . 2 . 3 . ]" 1
35 1 4 ILE HA 1 7 LEU H 3.000 2.500 3.500 3.549 3.391 3.674 0.174 35 0 "[ . 1 . 2 . 3 . ]" 1
36 1 4 ILE HA 1 7 LEU QD 3.500 2.900 4.200 2.945 2.606 3.270 0.294 8 0 "[ . 1 . 2 . 3 . ]" 1
37 1 4 ILE HB 1 5 GLN H 3.000 2.500 3.500 2.579 2.430 2.809 0.070 36 0 "[ . 1 . 2 . 3 . ]" 1
38 1 5 GLN H 1 5 GLN HB2 2.500 . 3.000 2.194 2.027 2.454 . 0 0 "[ . 1 . 2 . 3 . ]" 1
39 1 5 GLN H 1 5 GLN HB3 3.000 2.500 3.500 3.260 2.552 3.618 0.118 8 0 "[ . 1 . 2 . 3 . ]" 1
40 1 5 GLN H 1 7 LEU H 4.000 3.300 5.000 4.250 4.053 4.429 . 0 0 "[ . 1 . 2 . 3 . ]" 1
41 1 5 GLN HA 1 6 TRP H 3.500 2.900 4.000 3.584 3.527 3.615 . 0 0 "[ . 1 . 2 . 3 . ]" 1
42 1 5 GLN HA 1 8 LYS H 3.000 2.500 3.500 3.408 3.260 3.745 0.245 10 0 "[ . 1 . 2 . 3 . ]" 1
43 1 5 GLN HA 1 8 LYS QB 3.500 2.900 4.200 2.587 2.251 3.941 0.649 31 5 "[ .* -1 . 2 .* 3+ * ]" 1
44 1 5 GLN HB2 1 6 TRP H 3.500 2.900 4.000 3.130 2.592 3.924 0.308 36 0 "[ . 1 . 2 . 3 . ]" 1
45 1 5 GLN HB3 1 6 TRP H 3.500 2.900 4.000 3.079 2.568 3.692 0.332 25 0 "[ . 1 . 2 . 3 . ]" 1
46 1 6 TRP H 1 6 TRP HB2 2.500 . 3.000 2.542 2.422 2.649 . 0 0 "[ . 1 . 2 . 3 . ]" 1
47 1 6 TRP H 1 6 TRP HB3 2.500 . 3.000 2.467 2.417 2.541 . 0 0 "[ . 1 . 2 . 3 . ]" 1
48 1 6 TRP H 1 6 TRP HE3 4.000 3.300 5.000 4.771 4.645 4.905 . 0 0 "[ . 1 . 2 . 3 . ]" 1
49 1 6 TRP H 1 7 LEU H 3.000 2.500 3.500 2.854 2.634 3.003 . 0 0 "[ . 1 . 2 . 3 . ]" 1
50 1 6 TRP HA 1 6 TRP HB2 2.500 . 3.000 2.424 2.400 2.448 . 0 0 "[ . 1 . 2 . 3 . ]" 1
51 1 6 TRP HA 1 6 TRP HB3 3.000 2.500 3.500 3.038 3.033 3.044 . 0 0 "[ . 1 . 2 . 3 . ]" 1
52 1 6 TRP HA 1 6 TRP HD1 3.000 2.500 3.500 2.919 2.801 2.986 . 0 0 "[ . 1 . 2 . 3 . ]" 1
53 1 6 TRP HA 1 7 LEU H 3.500 2.900 4.000 3.618 3.598 3.641 . 0 0 "[ . 1 . 2 . 3 . ]" 1
54 1 6 TRP HA 1 9 ASP H 4.000 3.300 5.000 3.639 3.332 3.985 . 0 0 "[ . 1 . 2 . 3 . ]" 1
55 1 6 TRP HA 1 9 ASP HB2 4.000 3.300 5.000 3.453 3.063 4.281 0.237 10 0 "[ . 1 . 2 . 3 . ]" 1
56 1 6 TRP HA 1 9 ASP HB3 4.000 3.300 5.000 4.168 3.435 4.973 . 0 0 "[ . 1 . 2 . 3 . ]" 1
57 1 6 TRP HB2 1 6 TRP HD1 3.000 2.500 3.500 2.734 2.698 2.776 . 0 0 "[ . 1 . 2 . 3 . ]" 1
58 1 6 TRP HB3 1 7 LEU H 3.000 2.500 3.500 2.622 2.503 2.731 . 0 0 "[ . 1 . 2 . 3 . ]" 1
59 1 6 TRP HD1 1 16 ARG QB 3.500 2.900 4.200 3.471 2.509 3.893 0.391 38 0 "[ . 1 . 2 . 3 . ]" 1
60 1 6 TRP HD1 1 16 ARG QD 3.500 2.900 4.200 2.951 2.355 3.929 0.545 8 2 "[ . + 1 . 2 . 3 -. ]" 1
61 1 6 TRP HD1 1 16 ARG QG 3.500 2.900 4.200 3.253 2.375 3.953 0.525 32 2 "[ . 1 -. 2 . 3 + . ]" 1
62 1 6 TRP HD1 1 18 PRO HA 4.000 3.300 5.000 3.771 3.302 4.569 . 0 0 "[ . 1 . 2 . 3 . ]" 1
63 1 6 TRP HD1 1 19 PRO HD2 4.000 3.300 5.000 4.763 4.445 5.217 0.217 20 0 "[ . 1 . 2 . 3 . ]" 1
64 1 6 TRP HE1 1 16 ARG H 4.000 3.300 5.000 4.069 3.525 4.727 . 0 0 "[ . 1 . 2 . 3 . ]" 1
65 1 6 TRP HE1 1 16 ARG QB 3.500 2.900 4.200 3.211 2.669 3.805 0.231 38 0 "[ . 1 . 2 . 3 . ]" 1
66 1 6 TRP HE1 1 17 PRO HA 3.500 2.900 4.000 3.662 3.449 3.859 . 0 0 "[ . 1 . 2 . 3 . ]" 1
67 1 6 TRP HE1 1 18 PRO HA 3.500 2.900 4.000 3.421 3.224 3.625 . 0 0 "[ . 1 . 2 . 3 . ]" 1
68 1 6 TRP HE3 1 7 LEU H 3.000 2.500 3.500 3.178 3.062 3.333 . 0 0 "[ . 1 . 2 . 3 . ]" 1
69 1 6 TRP HE3 1 7 LEU HA 3.500 2.900 4.000 3.645 3.491 3.859 . 0 0 "[ . 1 . 2 . 3 . ]" 1
70 1 6 TRP HE3 1 7 LEU QD 3.500 2.900 4.000 2.835 2.583 3.031 0.317 26 0 "[ . 1 . 2 . 3 . ]" 1
71 1 6 TRP HE3 1 7 LEU HG 2.500 . 3.000 2.382 2.212 2.678 . 0 0 "[ . 1 . 2 . 3 . ]" 1
72 1 6 TRP HH2 1 12 PRO HA 4.000 3.300 5.000 3.792 3.267 4.616 0.033 29 0 "[ . 1 . 2 . 3 . ]" 1
73 1 6 TRP HH2 1 12 PRO HD3 3.000 2.500 3.500 2.554 2.407 2.828 0.093 24 0 "[ . 1 . 2 . 3 . ]" 1
74 1 6 TRP HH2 1 12 PRO QG 3.500 2.900 4.200 2.500 2.368 2.725 0.532 34 4 "[ .* - 1 . 2 . 3 * +. ]" 1
75 1 6 TRP HH2 1 18 PRO HB3 4.000 3.300 5.000 3.399 3.065 3.929 0.235 38 0 "[ . 1 . 2 . 3 . ]" 1
76 1 6 TRP HH2 1 18 PRO HG3 4.000 3.300 5.000 4.175 3.838 4.732 . 0 0 "[ . 1 . 2 . 3 . ]" 1
77 1 6 TRP HZ2 1 12 PRO HA 2.500 . 3.000 2.781 2.436 3.013 0.013 23 0 "[ . 1 . 2 . 3 . ]" 1
78 1 6 TRP HZ2 1 17 PRO HA 4.000 3.300 5.000 3.549 3.230 4.097 0.070 18 0 "[ . 1 . 2 . 3 . ]" 1
79 1 6 TRP HZ2 1 18 PRO HB3 4.000 3.300 5.000 3.672 3.237 4.117 0.063 13 0 "[ . 1 . 2 . 3 . ]" 1
80 1 6 TRP HZ2 1 18 PRO HD2 4.000 3.300 5.000 4.450 4.267 4.735 . 0 0 "[ . 1 . 2 . 3 . ]" 1
81 1 6 TRP HZ2 1 18 PRO HD3 3.500 2.900 4.000 2.794 2.591 3.108 0.309 35 0 "[ . 1 . 2 . 3 . ]" 1
82 1 6 TRP HZ2 1 18 PRO HG3 4.000 3.300 5.000 4.513 4.108 4.906 . 0 0 "[ . 1 . 2 . 3 . ]" 1
83 1 6 TRP HZ3 1 7 LEU QD 2.500 . 3.200 2.482 2.272 2.700 . 0 0 "[ . 1 . 2 . 3 . ]" 1
84 1 6 TRP HZ3 1 7 LEU HG 4.000 3.300 5.000 3.557 3.308 4.019 . 0 0 "[ . 1 . 2 . 3 . ]" 1
85 1 7 LEU H 1 7 LEU HG 3.000 2.500 3.500 2.582 2.397 2.729 0.103 26 0 "[ . 1 . 2 . 3 . ]" 1
86 1 7 LEU H 1 8 LYS H 3.000 2.500 3.500 2.805 2.726 2.873 . 0 0 "[ . 1 . 2 . 3 . ]" 1
87 1 7 LEU H 1 9 ASP H 4.000 3.300 5.000 4.397 4.216 4.637 . 0 0 "[ . 1 . 2 . 3 . ]" 1
88 1 7 LEU HA 1 7 LEU QD 2.500 . 3.200 2.084 2.029 2.123 . 0 0 "[ . 1 . 2 . 3 . ]" 1
89 1 7 LEU HA 1 8 LYS H 3.500 2.900 4.000 3.579 3.547 3.614 . 0 0 "[ . 1 . 2 . 3 . ]" 1
90 1 7 LEU HA 1 9 ASP H 4.000 3.300 5.000 4.141 3.869 4.398 . 0 0 "[ . 1 . 2 . 3 . ]" 1
91 1 7 LEU HA 1 10 GLY H 4.000 3.300 5.000 3.416 3.319 3.539 . 0 0 "[ . 1 . 2 . 3 . ]" 1
92 1 7 LEU HA 1 11 GLY H 2.500 . 3.000 2.579 2.252 2.803 . 0 0 "[ . 1 . 2 . 3 . ]" 1
93 1 7 LEU HA 1 11 GLY HA2 3.500 2.900 4.000 2.904 2.703 3.059 0.197 29 0 "[ . 1 . 2 . 3 . ]" 1
94 1 7 LEU HA 1 11 GLY HA3 3.500 2.900 4.000 3.212 3.008 3.621 . 0 0 "[ . 1 . 2 . 3 . ]" 1
95 1 7 LEU QB 1 8 LYS H . 3.300 3.500 2.742 2.644 2.902 0.656 19 32 "[** *** ***-***.***+**** ******* **** *]" 1
96 1 7 LEU QD 1 11 GLY H 3.500 2.900 4.200 3.667 3.129 3.928 . 0 0 "[ . 1 . 2 . 3 . ]" 1
97 1 7 LEU QD 1 11 GLY HA2 3.500 2.900 4.200 2.919 2.336 3.279 0.564 29 2 "[ . 1 . 2 . +3 . - ]" 1
98 1 7 LEU QD 1 11 GLY HA3 3.500 2.900 4.200 2.546 2.311 2.730 0.589 3 2 "[ + . 1 . 2 . - . ]" 1
99 1 7 LEU QD 1 12 PRO HD3 3.500 2.900 4.200 3.388 3.168 3.492 . 0 0 "[ . 1 . 2 . 3 . ]" 1
100 1 8 LYS H 1 8 LYS QB 2.500 . 3.200 2.212 2.030 2.518 . 0 0 "[ . 1 . 2 . 3 . ]" 1
101 1 8 LYS H 1 9 ASP H 2.500 . 3.000 2.899 2.810 2.998 . 0 0 "[ . 1 . 2 . 3 . ]" 1
102 1 8 LYS H 1 10 GLY H 4.000 3.300 5.000 4.233 4.048 4.770 . 0 0 "[ . 1 . 2 . 3 . ]" 1
103 1 8 LYS HA 1 9 ASP H 3.500 2.900 4.000 3.537 3.426 3.584 . 0 0 "[ . 1 . 2 . 3 . ]" 1
104 1 8 LYS QB 1 9 ASP H 3.500 2.900 4.200 2.828 2.568 3.749 0.332 4 0 "[ . 1 . 2 . 3 . ]" 1
105 1 9 ASP H 1 9 ASP HB2 2.500 . 3.000 2.249 2.032 2.584 . 0 0 "[ . 1 . 2 . 3 . ]" 1
106 1 9 ASP H 1 9 ASP HB3 3.500 2.900 4.000 3.061 2.503 3.655 0.397 14 0 "[ . 1 . 2 . 3 . ]" 1
107 1 9 ASP H 1 10 GLY H 2.500 . 3.000 2.687 2.513 2.892 . 0 0 "[ . 1 . 2 . 3 . ]" 1
108 1 9 ASP H 1 11 GLY H 4.000 3.300 5.000 3.708 3.477 3.966 . 0 0 "[ . 1 . 2 . 3 . ]" 1
109 1 9 ASP HA 1 10 GLY H 3.500 2.900 4.000 3.447 3.323 3.562 . 0 0 "[ . 1 . 2 . 3 . ]" 1
110 1 9 ASP HB3 1 14 SER HB2 3.500 2.900 4.000 3.498 2.537 4.097 0.363 25 0 "[ . 1 . 2 . 3 . ]" 1
111 1 10 GLY H 1 11 GLY H 2.500 . 3.000 2.169 1.878 2.451 0.122 29 0 "[ . 1 . 2 . 3 . ]" 1
112 1 10 GLY HA2 1 11 GLY H 3.500 2.900 4.000 3.259 3.006 3.376 . 0 0 "[ . 1 . 2 . 3 . ]" 1
113 1 10 GLY HA3 1 11 GLY H 3.500 2.900 4.000 3.441 3.352 3.559 . 0 0 "[ . 1 . 2 . 3 . ]" 1
114 1 11 GLY H 1 11 GLY HA2 2.500 . 3.000 2.286 2.251 2.312 . 0 0 "[ . 1 . 2 . 3 . ]" 1
115 1 11 GLY H 1 11 GLY HA3 3.000 2.500 3.500 2.805 2.758 2.845 . 0 0 "[ . 1 . 2 . 3 . ]" 1
116 1 11 GLY HA2 1 12 PRO HD3 3.500 2.900 4.000 3.235 3.056 3.487 . 0 0 "[ . 1 . 2 . 3 . ]" 1
117 1 11 GLY HA3 1 12 PRO HD2 2.500 . 3.000 2.628 2.554 2.755 . 0 0 "[ . 1 . 2 . 3 . ]" 1
118 1 11 GLY HA3 1 12 PRO HD3 2.500 . 3.000 2.143 2.067 2.210 . 0 0 "[ . 1 . 2 . 3 . ]" 1
119 1 12 PRO HA 1 13 SER H 3.500 2.900 4.000 3.538 3.199 3.608 . 0 0 "[ . 1 . 2 . 3 . ]" 1
120 1 12 PRO HA 1 14 SER H 4.000 3.300 5.000 3.776 3.570 4.172 . 0 0 "[ . 1 . 2 . 3 . ]" 1
121 1 12 PRO HA 1 15 GLY H 4.000 3.300 5.000 4.488 3.538 5.102 0.102 34 0 "[ . 1 . 2 . 3 . ]" 1
122 1 12 PRO HB2 1 12 PRO HD2 3.000 2.500 3.500 2.953 2.919 3.150 . 0 0 "[ . 1 . 2 . 3 . ]" 1
123 1 12 PRO HB2 1 13 SER H 4.000 3.300 5.000 3.116 2.883 4.000 0.417 10 0 "[ . 1 . 2 . 3 . ]" 1
124 1 12 PRO HB3 1 12 PRO HD2 3.500 2.900 4.000 3.904 3.884 3.938 . 0 0 "[ . 1 . 2 . 3 . ]" 1
125 1 12 PRO HB3 1 12 PRO HD3 3.500 2.900 4.000 4.108 4.005 4.121 0.121 19 0 "[ . 1 . 2 . 3 . ]" 1
126 1 12 PRO HD2 1 13 SER H 3.500 2.900 4.000 2.846 2.722 3.376 0.178 1 0 "[ . 1 . 2 . 3 . ]" 1
127 1 12 PRO HD3 1 13 SER H 4.000 3.300 5.000 4.047 3.963 4.241 . 0 0 "[ . 1 . 2 . 3 . ]" 1
128 1 13 SER H 1 13 SER QB 3.000 2.500 3.500 2.438 2.185 2.713 0.315 18 0 "[ . 1 . 2 . 3 . ]" 1
129 1 13 SER H 1 14 SER H 2.500 . 3.000 2.716 2.269 2.966 . 0 0 "[ . 1 . 2 . 3 . ]" 1
130 1 13 SER HA 1 14 SER H 3.500 2.900 4.000 3.293 2.997 3.560 . 0 0 "[ . 1 . 2 . 3 . ]" 1
131 1 13 SER HA 1 15 GLY H 3.500 2.900 4.000 3.679 3.456 3.907 . 0 0 "[ . 1 . 2 . 3 . ]" 1
132 1 14 SER H 1 14 SER HB2 2.500 . 3.000 2.572 2.096 3.035 0.035 17 0 "[ . 1 . 2 . 3 . ]" 1
133 1 14 SER H 1 14 SER HB3 4.000 3.300 5.000 3.526 2.798 3.794 0.502 25 1 "[ . 1 . 2 + 3 . ]" 1
134 1 14 SER H 1 15 GLY H 2.500 . 3.000 2.601 2.357 2.822 . 0 0 "[ . 1 . 2 . 3 . ]" 1
135 1 14 SER HA 1 15 GLY H 3.500 2.900 4.000 3.329 3.128 3.454 . 0 0 "[ . 1 . 2 . 3 . ]" 1
136 1 14 SER HB2 1 15 GLY H 4.000 3.300 5.000 3.666 3.354 4.354 . 0 0 "[ . 1 . 2 . 3 . ]" 1
137 1 14 SER HB3 1 15 GLY H 4.000 3.300 5.000 4.279 3.556 4.624 . 0 0 "[ . 1 . 2 . 3 . ]" 1
138 1 15 GLY H 1 15 GLY HA2 2.500 . 3.000 2.319 2.273 2.350 . 0 0 "[ . 1 . 2 . 3 . ]" 1
139 1 15 GLY H 1 15 GLY HA3 3.000 2.500 3.500 2.888 2.836 2.920 . 0 0 "[ . 1 . 2 . 3 . ]" 1
140 1 15 GLY H 1 16 ARG H 2.500 . 3.000 2.997 2.613 3.423 0.423 12 0 "[ . 1 . 2 . 3 . ]" 1
141 1 15 GLY HA2 1 16 ARG H 3.500 2.900 4.000 3.302 2.900 3.577 . 0 0 "[ . 1 . 2 . 3 . ]" 1
142 1 15 GLY HA3 1 16 ARG H 3.500 2.900 4.000 3.238 2.832 3.571 0.068 12 0 "[ . 1 . 2 . 3 . ]" 1
143 1 16 ARG HA 1 17 PRO QD 2.500 . 3.000 2.087 2.030 2.138 . 0 0 "[ . 1 . 2 . 3 . ]" 1
144 1 16 ARG QB 1 17 PRO HD2 3.000 2.500 3.700 3.170 2.414 3.703 0.086 14 0 "[ . 1 . 2 . 3 . ]" 1
145 1 17 PRO HA 1 18 PRO HD2 3.000 2.500 3.500 2.532 2.504 2.607 . 0 0 "[ . 1 . 2 . 3 . ]" 1
146 1 17 PRO HA 1 18 PRO HD3 2.500 . 3.000 2.470 2.399 2.611 . 0 0 "[ . 1 . 2 . 3 . ]" 1
147 1 17 PRO HB2 1 17 PRO HD2 3.500 2.900 4.000 4.078 4.033 4.093 0.093 16 0 "[ . 1 . 2 . 3 . ]" 1
148 1 17 PRO HB2 1 18 PRO HD3 3.500 2.900 4.000 3.784 3.680 3.861 . 0 0 "[ . 1 . 2 . 3 . ]" 1
149 1 17 PRO HB3 1 17 PRO HD3 3.000 2.500 3.500 2.845 2.791 2.968 . 0 0 "[ . 1 . 2 . 3 . ]" 1
150 1 17 PRO HB3 1 18 PRO HD2 2.500 . 3.000 3.047 2.914 3.166 0.166 27 0 "[ . 1 . 2 . 3 . ]" 1
151 1 17 PRO HB3 1 18 PRO HD3 4.000 3.300 5.000 4.102 3.970 4.220 . 0 0 "[ . 1 . 2 . 3 . ]" 1
152 1 18 PRO HA 1 19 PRO HD2 3.000 2.500 3.500 2.440 2.283 2.555 0.217 38 0 "[ . 1 . 2 . 3 . ]" 1
153 1 18 PRO HA 1 19 PRO HD3 2.500 . 3.000 2.290 2.182 2.389 . 0 0 "[ . 1 . 2 . 3 . ]" 1
154 1 18 PRO HB2 1 18 PRO HD2 3.500 2.900 4.000 4.069 4.053 4.079 0.079 25 0 "[ . 1 . 2 . 3 . ]" 1
155 1 18 PRO HB2 1 19 PRO HD2 3.000 2.500 3.500 2.867 2.391 3.645 0.145 38 0 "[ . 1 . 2 . 3 . ]" 1
156 1 18 PRO HB3 1 18 PRO HD3 3.000 2.500 3.500 2.885 2.846 2.932 . 0 0 "[ . 1 . 2 . 3 . ]" 1
157 1 19 PRO HB2 1 19 PRO HD2 3.500 2.900 4.000 4.045 4.014 4.085 0.085 12 0 "[ . 1 . 2 . 3 . ]" 1
158 1 19 PRO HB2 1 20 SER H 3.500 2.900 4.000 3.613 3.043 4.104 0.104 5 0 "[ . 1 . 2 . 3 . ]" 1
159 1 19 PRO HB3 1 19 PRO HD3 3.000 2.500 3.500 2.927 2.811 3.022 . 0 0 "[ . 1 . 2 . 3 . ]" 1
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