NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
602403 |
5iec   |
30024 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5iec
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 216
_Distance_constraint_stats_list.Viol_count 216
_Distance_constraint_stats_list.Viol_total 612.946
_Distance_constraint_stats_list.Viol_max 1.633
_Distance_constraint_stats_list.Viol_rms 0.1219
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0284
_Distance_constraint_stats_list.Viol_average_violations_only 0.2838
_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 PRO 0.000 0.000 . 0 "[ . 1]"
1 3 MET 0.000 0.000 . 0 "[ . 1]"
1 4 GLU 0.000 0.000 . 0 "[ . 1]"
1 5 GLU 0.048 0.048 8 0 "[ . 1]"
1 6 ALA 0.048 0.048 8 0 "[ . 1]"
1 7 ASN 0.000 0.000 . 0 "[ . 1]"
1 8 THR 0.000 0.000 . 0 "[ . 1]"
1 9 THR 0.000 0.000 . 0 "[ . 1]"
1 11 ILE 0.000 0.000 . 0 "[ . 1]"
1 12 SER 0.000 0.000 . 0 "[ . 1]"
1 13 VAL 0.000 0.000 . 0 "[ . 1]"
1 14 LYS 0.000 0.000 . 0 "[ . 1]"
1 15 ASP 2.445 0.400 10 0 "[ . 1]"
1 16 GLN 12.015 0.933 9 10 [*-******+*]
1 17 CYS 13.612 0.933 9 10 [*-******+*]
1 18 ALA 0.212 0.085 5 0 "[ . 1]"
1 19 ASN 0.801 0.566 3 1 "[ + . 1]"
1 20 VAL 0.000 0.000 . 0 "[ . 1]"
1 21 THR 2.560 0.447 8 0 "[ . 1]"
1 22 CYS 2.428 0.239 8 0 "[ . 1]"
1 23 ARG 1.260 0.511 9 1 "[ . +1]"
1 24 ARG 0.442 0.117 1 0 "[ . 1]"
1 25 THR 0.030 0.012 7 0 "[ . 1]"
1 26 VAL 2.331 0.375 9 0 "[ . 1]"
1 27 ASP 0.000 0.000 . 0 "[ . 1]"
1 28 ASN 0.000 0.000 . 0 "[ . 1]"
1 29 ARG 0.000 0.000 . 0 "[ . 1]"
1 30 GLY 2.331 0.375 9 0 "[ . 1]"
1 31 LYS 0.000 0.000 . 0 "[ . 1]"
1 32 ARG 0.000 0.000 . 0 "[ . 1]"
1 33 HIS 2.538 0.393 9 0 "[ . 1]"
1 34 ILE 3.384 0.393 9 0 "[ . 1]"
1 35 ASP 0.673 0.149 5 0 "[ . 1]"
1 36 GLY 0.000 0.000 . 0 "[ . 1]"
1 37 CYS 0.000 0.000 . 0 "[ . 1]"
1 39 PRO 0.012 0.012 5 0 "[ . 1]"
1 40 GLY 0.012 0.012 5 0 "[ . 1]"
1 41 CYS 7.808 1.633 10 5 "[** * - +]"
1 42 LEU 8.828 1.301 2 5 "[*+-*. *]"
1 43 CYS 0.297 0.297 10 0 "[ . 1]"
1 44 VAL 6.131 0.630 10 1 "[ . +]"
1 45 LEU 2.600 0.654 10 3 "[ * . -+]"
1 46 LYS 3.246 0.854 9 1 "[ . +1]"
1 47 GLY 3.246 0.854 9 1 "[ . +1]"
1 48 PRO 0.000 0.000 . 0 "[ . 1]"
1 49 ASP 0.000 0.000 . 0 "[ . 1]"
1 50 SER 0.000 0.000 . 0 "[ . 1]"
1 51 LYS 0.000 0.000 . 0 "[ . 1]"
1 52 ASP 1.619 0.206 10 0 "[ . 1]"
1 53 ASN 1.915 0.279 10 0 "[ . 1]"
1 54 LEU 0.296 0.279 10 0 "[ . 1]"
1 55 ASP 0.000 0.000 . 0 "[ . 1]"
1 56 GLY 2.047 0.654 10 2 "[ - . +]"
1 57 THR 2.764 0.438 3 0 "[ . 1]"
1 58 CYS 4.893 0.630 10 2 "[ - . +]"
1 59 TYR 6.007 0.821 10 1 "[ . +]"
1 60 LEU 12.334 1.633 10 6 "[** ** - +]"
1 61 LEU 5.971 1.301 2 5 "[*+-*. *]"
1 62 ALA 1.143 0.561 8 1 "[ . + 1]"
1 63 THR 0.000 0.000 . 0 "[ . 1]"
1 64 THR 0.000 0.000 . 0 "[ . 1]"
1 65 PRO 0.000 0.000 . 0 "[ . 1]"
1 66 LYS 0.000 0.000 . 0 "[ . 1]"
1 67 SER 0.000 0.000 . 0 "[ . 1]"
1 68 THR 0.764 0.077 1 0 "[ . 1]"
1 69 THR 0.764 0.077 1 0 "[ . 1]"
1 70 THR 0.000 0.000 . 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 PRO HA 1 3 MET H . . 4.220 2.544 2.152 3.534 . 0 0 "[ . 1]" 1
2 1 4 GLU H 1 4 GLU HA . . 3.110 2.858 2.833 2.941 . 0 0 "[ . 1]" 1
3 1 4 GLU HA 1 5 GLU H . . 3.850 2.238 2.171 2.357 . 0 0 "[ . 1]" 1
4 1 5 GLU H 1 6 ALA MB . . 4.290 4.127 4.024 4.338 0.048 8 0 "[ . 1]" 1
5 1 5 GLU HA 1 6 ALA H . . 4.040 3.504 3.426 3.514 . 0 0 "[ . 1]" 1
6 1 6 ALA HA 1 7 ASN H . . 4.060 3.507 3.492 3.531 . 0 0 "[ . 1]" 1
7 1 7 ASN H 1 7 ASN HB2 . . 4.380 2.564 2.193 3.595 . 0 0 "[ . 1]" 1
8 1 7 ASN HA 1 8 THR H . . 3.770 3.461 3.432 3.486 . 0 0 "[ . 1]" 1
9 1 8 THR H 1 8 THR MG . . 4.680 3.229 2.045 3.833 . 0 0 "[ . 1]" 1
10 1 8 THR HA 1 9 THR H . . 4.230 3.451 3.439 3.463 . 0 0 "[ . 1]" 1
11 1 11 ILE HA 1 12 SER H . . 3.970 2.177 2.154 2.185 . 0 0 "[ . 1]" 1
12 1 11 ILE MD 1 12 SER H . . 4.240 3.151 2.177 4.106 . 0 0 "[ . 1]" 1
13 1 12 SER HA 1 13 VAL H . . 3.120 2.220 2.141 2.255 . 0 0 "[ . 1]" 1
14 1 12 SER HA 1 13 VAL MG1 . . 4.480 3.839 3.736 3.917 . 0 0 "[ . 1]" 1
15 1 13 VAL H 1 13 VAL HB . . 3.690 3.288 2.601 3.624 . 0 0 "[ . 1]" 1
16 1 13 VAL H 1 13 VAL MG1 . . 3.680 2.265 1.941 2.524 . 0 0 "[ . 1]" 1
17 1 13 VAL HA 1 13 VAL MG1 . . 3.480 2.626 2.199 3.205 . 0 0 "[ . 1]" 1
18 1 13 VAL HB 1 14 LYS H . . 4.370 3.394 2.917 4.117 . 0 0 "[ . 1]" 1
19 1 13 VAL MG1 1 14 LYS H . . 4.330 3.781 3.692 3.841 . 0 0 "[ . 1]" 1
20 1 13 VAL MG2 1 14 LYS H . . 4.660 3.249 2.325 3.865 . 0 0 "[ . 1]" 1
21 1 14 LYS HA 1 15 ASP H . . 3.020 2.196 2.142 2.244 . 0 0 "[ . 1]" 1
22 1 15 ASP H 1 15 ASP HB2 . . 3.460 3.093 2.559 3.860 0.400 10 0 "[ . 1]" 1
23 1 15 ASP H 1 16 GLN H . . 4.340 4.470 4.439 4.576 0.236 1 0 "[ . 1]" 1
24 1 15 ASP HA 1 16 GLN H . . 3.170 2.407 2.232 2.452 . 0 0 "[ . 1]" 1
25 1 15 ASP HB2 1 16 GLN H . . 4.490 3.475 2.324 4.118 . 0 0 "[ . 1]" 1
26 1 15 ASP HB3 1 16 GLN H . . 3.970 3.374 2.489 3.855 . 0 0 "[ . 1]" 1
27 1 16 GLN H 1 17 CYS H . . 3.690 4.621 4.619 4.623 0.933 9 10 [-*******+*] 1
28 1 16 GLN HA 1 16 GLN QE . . 4.210 2.912 1.990 4.026 . 0 0 "[ . 1]" 1
29 1 16 GLN HA 1 17 CYS H . . 3.500 2.258 2.252 2.273 . 0 0 "[ . 1]" 1
30 1 16 GLN QE 1 17 CYS H . . 3.300 2.696 2.021 3.891 0.591 2 1 "[ + . 1]" 1
31 1 16 GLN QE 1 60 LEU MD1 . . 4.150 2.892 1.981 3.950 . 0 0 "[ . 1]" 1
32 1 16 GLN HG3 1 17 CYS H . . 4.750 3.895 2.148 4.910 0.160 3 0 "[ . 1]" 1
33 1 17 CYS H 1 17 CYS HB2 . . 3.710 3.109 2.444 3.691 . 0 0 "[ . 1]" 1
34 1 17 CYS H 1 17 CYS HB3 . . 4.050 2.810 2.626 3.309 . 0 0 "[ . 1]" 1
35 1 17 CYS H 1 60 LEU HA . . 4.540 4.617 3.821 5.307 0.767 4 2 "[- +. 1]" 1
36 1 17 CYS HA 1 18 ALA H . . 5.130 2.504 2.380 2.579 . 0 0 "[ . 1]" 1
37 1 17 CYS HA 1 18 ALA MB . . 4.890 4.105 4.005 4.262 . 0 0 "[ . 1]" 1
38 1 17 CYS HB2 1 18 ALA H . . 3.890 3.071 2.146 3.975 0.085 5 0 "[ . 1]" 1
39 1 17 CYS HB2 1 60 LEU HA . . 5.350 3.867 2.669 4.962 . 0 0 "[ . 1]" 1
40 1 17 CYS HB3 1 18 ALA H . . 4.250 3.410 2.938 3.717 . 0 0 "[ . 1]" 1
41 1 18 ALA H 1 18 ALA MB . . 3.180 2.196 2.115 2.285 . 0 0 "[ . 1]" 1
42 1 18 ALA HA 1 19 ASN H . . 3.240 2.315 2.237 2.428 . 0 0 "[ . 1]" 1
43 1 18 ALA HA 1 20 VAL H . . 5.160 3.846 3.763 3.968 . 0 0 "[ . 1]" 1
44 1 18 ALA MB 1 19 ASN H . . 3.860 2.618 2.319 2.836 . 0 0 "[ . 1]" 1
45 1 18 ALA MB 1 20 VAL H . . 4.400 2.382 2.165 2.487 . 0 0 "[ . 1]" 1
46 1 19 ASN H 1 20 VAL H . . 3.680 2.603 2.546 2.717 . 0 0 "[ . 1]" 1
47 1 19 ASN HA 1 20 VAL H . . 3.600 3.109 3.074 3.133 . 0 0 "[ . 1]" 1
48 1 19 ASN HA 1 58 CYS HB2 . . 4.840 3.949 3.352 5.406 0.566 3 1 "[ + . 1]" 1
49 1 19 ASN HD22 1 58 CYS H . . 4.190 3.937 3.525 4.295 0.105 2 0 "[ . 1]" 1
50 1 20 VAL H 1 20 VAL MG1 . . 3.510 2.132 2.080 2.275 . 0 0 "[ . 1]" 1
51 1 20 VAL HA 1 20 VAL MG1 . . 3.480 2.327 2.224 2.371 . 0 0 "[ . 1]" 1
52 1 20 VAL HA 1 21 THR H . . 2.870 2.215 2.142 2.245 . 0 0 "[ . 1]" 1
53 1 20 VAL HA 1 21 THR MG . . 4.370 3.632 3.402 3.857 . 0 0 "[ . 1]" 1
54 1 20 VAL HB 1 21 THR H . . 3.740 2.948 2.820 3.355 . 0 0 "[ . 1]" 1
55 1 20 VAL MG2 1 58 CYS HB2 . . 4.150 3.133 2.744 3.503 . 0 0 "[ . 1]" 1
56 1 20 VAL MG2 1 58 CYS HB3 . . 4.960 3.427 2.738 3.771 . 0 0 "[ . 1]" 1
57 1 21 THR H 1 21 THR HB . . 4.010 3.719 3.651 3.811 . 0 0 "[ . 1]" 1
58 1 21 THR H 1 21 THR MG . . 3.220 2.696 2.267 3.073 . 0 0 "[ . 1]" 1
59 1 21 THR HA 1 22 CYS H . . 3.350 2.299 2.254 2.325 . 0 0 "[ . 1]" 1
60 1 21 THR HA 1 22 CYS HA . . 4.210 4.407 4.400 4.426 0.216 1 0 "[ . 1]" 1
61 1 21 THR HA 1 57 THR HA . . 4.810 3.254 2.516 3.831 . 0 0 "[ . 1]" 1
62 1 21 THR HB 1 22 CYS H . . 3.410 2.670 2.581 2.824 . 0 0 "[ . 1]" 1
63 1 21 THR HB 1 57 THR HA . . 5.010 3.729 2.276 4.439 . 0 0 "[ . 1]" 1
64 1 21 THR MG 1 22 CYS H . . 4.060 3.756 3.590 3.984 . 0 0 "[ . 1]" 1
65 1 21 THR MG 1 57 THR HA . . 3.740 2.773 1.915 3.882 0.142 8 0 "[ . 1]" 1
66 1 21 THR MG 1 58 CYS H . . 4.270 3.607 2.435 4.717 0.447 8 0 "[ . 1]" 1
67 1 22 CYS H 1 56 GLY H . . 4.010 3.333 2.775 4.127 0.117 3 0 "[ . 1]" 1
68 1 22 CYS HA 1 23 ARG H . . 3.360 2.435 2.319 2.487 . 0 0 "[ . 1]" 1
69 1 22 CYS HB2 1 23 ARG H . . 3.850 2.722 2.273 3.397 . 0 0 "[ . 1]" 1
70 1 22 CYS HB3 1 23 ARG H . . 3.470 3.086 2.554 3.709 0.239 8 0 "[ . 1]" 1
71 1 23 ARG HA 1 24 ARG H . . 3.190 2.152 2.143 2.159 . 0 0 "[ . 1]" 1
72 1 23 ARG HA 1 45 LEU QD . . 4.500 3.667 3.161 5.011 0.511 9 1 "[ . +1]" 1
73 1 23 ARG HB2 1 24 ARG H . . 4.370 3.613 3.237 4.403 0.033 2 0 "[ . 1]" 1
74 1 23 ARG HB3 1 24 ARG H . . 4.140 4.037 3.309 4.257 0.117 1 0 "[ . 1]" 1
75 1 24 ARG H 1 45 LEU QD . . 4.340 2.659 2.176 3.737 . 0 0 "[ . 1]" 1
76 1 24 ARG HA 1 25 THR H . . 3.140 2.158 2.139 2.191 . 0 0 "[ . 1]" 1
77 1 24 ARG HA 1 25 THR HA . . 4.410 4.407 4.396 4.422 0.012 7 0 "[ . 1]" 1
78 1 24 ARG HA 1 45 LEU QD . . 5.010 3.840 3.549 4.198 . 0 0 "[ . 1]" 1
79 1 25 THR H 1 25 THR MG . . 4.240 3.863 2.954 4.002 . 0 0 "[ . 1]" 1
80 1 25 THR HA 1 26 VAL H . . 4.210 2.243 2.218 2.298 . 0 0 "[ . 1]" 1
81 1 25 THR HB 1 26 VAL H . . 4.590 3.503 2.665 3.726 . 0 0 "[ . 1]" 1
82 1 25 THR MG 1 26 VAL H . . 4.020 2.465 2.040 3.820 . 0 0 "[ . 1]" 1
83 1 26 VAL H 1 26 VAL MG1 . . 3.590 2.250 2.193 2.287 . 0 0 "[ . 1]" 1
84 1 26 VAL HA 1 27 ASP H . . 3.280 2.140 2.139 2.141 . 0 0 "[ . 1]" 1
85 1 26 VAL MG1 1 32 ARG HA . . 3.640 2.628 2.284 3.005 . 0 0 "[ . 1]" 1
86 1 26 VAL MG1 1 33 HIS H . . 4.640 2.731 1.983 3.686 . 0 0 "[ . 1]" 1
87 1 26 VAL MG2 1 27 ASP H . . 3.660 2.665 2.539 2.828 . 0 0 "[ . 1]" 1
88 1 26 VAL MG2 1 30 GLY H . . 4.140 3.191 2.958 3.292 . 0 0 "[ . 1]" 1
89 1 26 VAL MG2 1 30 GLY HA3 . . 4.900 5.131 4.877 5.275 0.375 9 0 "[ . 1]" 1
90 1 26 VAL MG2 1 31 LYS H . . 4.740 2.865 2.700 2.989 . 0 0 "[ . 1]" 1
91 1 27 ASP HA 1 28 ASN H . . 3.330 2.283 2.252 2.310 . 0 0 "[ . 1]" 1
92 1 29 ARG H 1 30 GLY H . . 2.940 1.995 1.955 2.033 . 0 0 "[ . 1]" 1
93 1 29 ARG HA 1 30 GLY H . . 3.870 3.511 3.500 3.524 . 0 0 "[ . 1]" 1
94 1 30 GLY HA2 1 31 LYS H . . 4.330 3.308 3.284 3.328 . 0 0 "[ . 1]" 1
95 1 31 LYS HA 1 32 ARG H . . 2.840 2.173 2.170 2.177 . 0 0 "[ . 1]" 1
96 1 32 ARG HA 1 33 HIS H . . 3.170 2.213 2.142 2.352 . 0 0 "[ . 1]" 1
97 1 33 HIS H 1 33 HIS HB2 . . 4.200 2.714 2.351 2.988 . 0 0 "[ . 1]" 1
98 1 33 HIS H 1 33 HIS HB3 . . 4.110 2.903 2.661 3.209 . 0 0 "[ . 1]" 1
99 1 33 HIS HA 1 34 ILE H . . 3.100 2.161 2.140 2.240 . 0 0 "[ . 1]" 1
100 1 33 HIS HB2 1 34 ILE H . . 4.120 4.374 4.147 4.513 0.393 9 0 "[ . 1]" 1
101 1 34 ILE H 1 34 ILE MD . . 4.150 3.673 2.979 4.307 0.157 1 0 "[ . 1]" 1
102 1 34 ILE HB 1 35 ASP H . . 3.820 3.866 3.686 3.969 0.149 5 0 "[ . 1]" 1
103 1 34 ILE MD 1 44 VAL HA . . 4.480 3.804 3.185 4.003 . 0 0 "[ . 1]" 1
104 1 34 ILE MD 1 45 LEU H . . 4.400 3.528 2.969 4.365 . 0 0 "[ . 1]" 1
105 1 34 ILE MG 1 35 ASP H . . 3.590 2.186 2.025 2.519 . 0 0 "[ . 1]" 1
106 1 35 ASP H 1 35 ASP HA . . 3.060 2.939 2.928 2.946 . 0 0 "[ . 1]" 1
107 1 35 ASP HA 1 36 GLY H . . 3.230 2.366 2.264 2.442 . 0 0 "[ . 1]" 1
108 1 35 ASP HA 1 36 GLY HA2 . . 4.860 4.383 4.360 4.428 . 0 0 "[ . 1]" 1
109 1 35 ASP HA 1 36 GLY HA3 . . 5.060 4.378 4.334 4.427 . 0 0 "[ . 1]" 1
110 1 36 GLY HA2 1 37 CYS H . . 4.800 2.331 2.176 2.392 . 0 0 "[ . 1]" 1
111 1 36 GLY HA3 1 37 CYS H . . 4.630 2.834 2.749 3.084 . 0 0 "[ . 1]" 1
112 1 37 CYS H 1 37 CYS HA . . 3.070 2.938 2.923 2.946 . 0 0 "[ . 1]" 1
113 1 39 PRO HA 1 40 GLY H . . 3.300 2.733 2.186 3.312 0.012 5 0 "[ . 1]" 1
114 1 39 PRO HA 1 40 GLY HA3 . . 5.010 4.444 4.429 4.465 . 0 0 "[ . 1]" 1
115 1 40 GLY H 1 41 CYS H . . 3.710 2.525 2.319 2.597 . 0 0 "[ . 1]" 1
116 1 40 GLY HA2 1 41 CYS H . . 4.160 3.348 3.196 3.405 . 0 0 "[ . 1]" 1
117 1 40 GLY HA3 1 41 CYS H . . 4.110 3.189 3.119 3.349 . 0 0 "[ . 1]" 1
118 1 41 CYS H 1 41 CYS HB3 . . 3.720 3.696 3.581 3.959 0.239 1 0 "[ . 1]" 1
119 1 41 CYS HA 1 42 LEU H . . 3.250 2.309 2.213 2.404 . 0 0 "[ . 1]" 1
120 1 41 CYS HA 1 60 LEU H . . 4.260 4.882 4.227 5.893 1.633 10 5 "[** * - +]" 1
121 1 41 CYS HA 1 60 LEU HA . . 4.350 2.816 2.246 3.863 . 0 0 "[ . 1]" 1
122 1 41 CYS HA 1 61 LEU H . . 3.870 3.415 2.641 3.898 0.028 10 0 "[ . 1]" 1
123 1 41 CYS HB2 1 58 CYS HB3 . . 5.010 3.194 1.982 4.345 . 0 0 "[ . 1]" 1
124 1 41 CYS HB2 1 59 TYR H . . 4.090 3.954 3.269 4.445 0.355 1 0 "[ . 1]" 1
125 1 41 CYS HB2 1 60 LEU HA . . 4.980 4.358 3.502 4.957 . 0 0 "[ . 1]" 1
126 1 41 CYS HB3 1 42 LEU H . . 3.960 2.998 2.430 3.903 . 0 0 "[ . 1]" 1
127 1 41 CYS HB3 1 59 TYR H . . 5.200 3.263 2.478 4.407 . 0 0 "[ . 1]" 1
128 1 42 LEU H 1 42 LEU HB2 . . 3.990 3.599 2.465 3.863 . 0 0 "[ . 1]" 1
129 1 42 LEU H 1 42 LEU HB3 . . 3.870 2.828 2.403 3.417 . 0 0 "[ . 1]" 1
130 1 42 LEU H 1 42 LEU QD . . 4.330 3.076 1.785 3.893 . 0 0 "[ . 1]" 1
131 1 42 LEU H 1 59 TYR H . . 3.960 2.710 2.141 3.441 . 0 0 "[ . 1]" 1
132 1 42 LEU H 1 59 TYR HB3 . . 5.350 4.894 3.685 6.171 0.821 10 1 "[ . +]" 1
133 1 42 LEU H 1 61 LEU H . . 4.470 5.021 4.032 5.771 1.301 2 5 "[*+-*. *]" 1
134 1 42 LEU HA 1 43 CYS H . . 3.160 2.234 2.152 2.280 . 0 0 "[ . 1]" 1
135 1 42 LEU QD 1 43 CYS H . . 3.720 2.644 1.962 3.525 . 0 0 "[ . 1]" 1
136 1 42 LEU QD 1 59 TYR H . . 4.460 4.072 2.535 4.933 0.473 9 0 "[ . 1]" 1
137 1 42 LEU HG 1 43 CYS H . . 5.090 3.981 2.797 4.783 . 0 0 "[ . 1]" 1
138 1 43 CYS HA 1 44 VAL H . . 3.370 2.143 2.139 2.153 . 0 0 "[ . 1]" 1
139 1 43 CYS HA 1 58 CYS HA . . 4.350 2.765 2.577 2.986 . 0 0 "[ . 1]" 1
140 1 43 CYS HA 1 59 TYR H . . 4.160 3.979 3.638 4.457 0.297 10 0 "[ . 1]" 1
141 1 44 VAL H 1 44 VAL HB . . 3.680 3.110 2.883 3.192 . 0 0 "[ . 1]" 1
142 1 44 VAL H 1 44 VAL MG1 . . 4.330 1.928 1.872 2.018 . 0 0 "[ . 1]" 1
143 1 44 VAL H 1 57 THR H . . 4.260 4.445 3.857 4.698 0.438 3 0 "[ . 1]" 1
144 1 44 VAL H 1 58 CYS HA . . 4.260 4.624 4.413 4.890 0.630 10 1 "[ . +]" 1
145 1 44 VAL HA 1 44 VAL MG2 . . 3.360 2.363 2.324 2.417 . 0 0 "[ . 1]" 1
146 1 44 VAL HA 1 45 LEU H . . 3.000 2.153 2.141 2.206 . 0 0 "[ . 1]" 1
147 1 44 VAL MG2 1 45 LEU H . . 3.520 2.722 2.052 2.999 . 0 0 "[ . 1]" 1
148 1 44 VAL MG2 1 45 LEU HA . . 5.080 3.676 3.543 3.873 . 0 0 "[ . 1]" 1
149 1 45 LEU H 1 45 LEU HB2 . . 4.250 3.629 2.173 3.815 . 0 0 "[ . 1]" 1
150 1 45 LEU H 1 45 LEU HB3 . . 3.250 2.887 2.637 3.414 0.164 9 0 "[ . 1]" 1
151 1 45 LEU H 1 45 LEU QD . . 4.560 1.977 1.840 2.910 . 0 0 "[ . 1]" 1
152 1 45 LEU H 1 45 LEU HG . . 4.970 3.517 3.058 3.908 . 0 0 "[ . 1]" 1
153 1 45 LEU HA 1 45 LEU QD . . 3.890 3.190 1.783 3.371 . 0 0 "[ . 1]" 1
154 1 45 LEU HA 1 46 LYS H . . 3.150 2.162 2.139 2.277 . 0 0 "[ . 1]" 1
155 1 45 LEU HA 1 56 GLY HA3 . . 4.580 4.734 4.230 5.234 0.654 10 2 "[ - . +]" 1
156 1 45 LEU QD 1 56 GLY HA3 . . 4.210 3.228 2.403 4.041 . 0 0 "[ . 1]" 1
157 1 46 LYS H 1 47 GLY QA . . 4.470 4.795 4.684 5.324 0.854 9 1 "[ . +1]" 1
158 1 46 LYS HA 1 47 GLY H . . 3.050 2.171 2.146 2.353 . 0 0 "[ . 1]" 1
159 1 48 PRO HA 1 49 ASP H . . 3.930 2.850 2.749 3.498 . 0 0 "[ . 1]" 1
160 1 48 PRO HB3 1 49 ASP H . . 4.290 3.141 3.084 3.397 . 0 0 "[ . 1]" 1
161 1 49 ASP H 1 49 ASP HA . . 2.940 2.767 2.755 2.786 . 0 0 "[ . 1]" 1
162 1 49 ASP H 1 50 SER H . . 3.630 2.762 2.696 3.040 . 0 0 "[ . 1]" 1
163 1 50 SER HA 1 51 LYS H . . 4.260 3.110 3.026 3.535 . 0 0 "[ . 1]" 1
164 1 51 LYS HA 1 52 ASP H . . 4.160 2.383 2.316 2.558 . 0 0 "[ . 1]" 1
165 1 52 ASP H 1 53 ASN H . . 4.200 4.362 4.342 4.406 0.206 10 0 "[ . 1]" 1
166 1 53 ASN HA 1 54 LEU H . . 3.150 3.161 3.080 3.429 0.279 10 0 "[ . 1]" 1
167 1 54 LEU H 1 54 LEU HB2 . . 3.480 2.243 2.052 2.589 . 0 0 "[ . 1]" 1
168 1 54 LEU H 1 54 LEU HG . . 5.060 3.677 2.071 4.597 . 0 0 "[ . 1]" 1
169 1 54 LEU HA 1 54 LEU MD1 . . 4.240 2.920 1.941 3.937 . 0 0 "[ . 1]" 1
170 1 54 LEU HA 1 54 LEU MD2 . . 4.050 2.911 2.169 3.778 . 0 0 "[ . 1]" 1
171 1 54 LEU HA 1 55 ASP H . . 3.370 2.398 2.383 2.437 . 0 0 "[ . 1]" 1
172 1 54 LEU HB2 1 55 ASP H . . 5.140 3.872 3.586 4.045 . 0 0 "[ . 1]" 1
173 1 54 LEU HB3 1 54 LEU MD1 . . 3.470 2.709 2.169 3.178 . 0 0 "[ . 1]" 1
174 1 54 LEU HB3 1 55 ASP H . . 3.670 2.686 2.327 3.459 . 0 0 "[ . 1]" 1
175 1 55 ASP HA 1 56 GLY H . . 3.150 2.348 2.260 2.431 . 0 0 "[ . 1]" 1
176 1 56 GLY HA2 1 57 THR H . . 3.560 2.403 2.183 2.464 . 0 0 "[ . 1]" 1
177 1 56 GLY HA3 1 57 THR H . . 4.480 2.742 2.664 3.068 . 0 0 "[ . 1]" 1
178 1 57 THR H 1 57 THR HB . . 3.240 3.080 2.911 3.375 0.135 9 0 "[ . 1]" 1
179 1 57 THR H 1 57 THR MG . . 4.160 3.759 3.406 3.962 . 0 0 "[ . 1]" 1
180 1 57 THR HA 1 58 CYS H . . 3.170 2.418 2.265 2.520 . 0 0 "[ . 1]" 1
181 1 57 THR HB 1 58 CYS H . . 4.010 2.972 2.342 3.529 . 0 0 "[ . 1]" 1
182 1 57 THR MG 1 58 CYS H . . 4.150 2.227 1.981 2.682 . 0 0 "[ . 1]" 1
183 1 58 CYS H 1 58 CYS HB2 . . 3.540 2.505 2.416 2.596 . 0 0 "[ . 1]" 1
184 1 58 CYS HA 1 59 TYR H . . 3.210 2.210 2.197 2.222 . 0 0 "[ . 1]" 1
185 1 59 TYR H 1 59 TYR HB3 . . 3.840 3.340 2.812 3.874 0.034 5 0 "[ . 1]" 1
186 1 59 TYR HA 1 60 LEU H . . 3.360 2.215 2.166 2.245 . 0 0 "[ . 1]" 1
187 1 59 TYR HB2 1 60 LEU H . . 3.800 3.814 2.982 4.263 0.463 3 0 "[ . 1]" 1
188 1 59 TYR HB3 1 60 LEU H . . 4.510 3.542 2.939 4.236 . 0 0 "[ . 1]" 1
189 1 60 LEU H 1 60 LEU MD1 . . 4.270 4.070 1.841 4.392 0.122 10 0 "[ . 1]" 1
190 1 60 LEU HA 1 60 LEU MD1 . . 4.790 3.500 3.398 3.718 . 0 0 "[ . 1]" 1
191 1 60 LEU HA 1 60 LEU MD2 . . 3.720 3.546 2.785 3.728 0.008 9 0 "[ . 1]" 1
192 1 60 LEU HA 1 61 LEU H . . 3.080 2.204 2.144 2.246 . 0 0 "[ . 1]" 1
193 1 60 LEU MD2 1 61 LEU H . . 3.620 3.226 2.438 3.609 . 0 0 "[ . 1]" 1
194 1 60 LEU MD2 1 61 LEU HA . . 4.510 3.800 3.331 3.980 . 0 0 "[ . 1]" 1
195 1 60 LEU MD2 1 62 ALA H . . 4.000 3.825 3.315 4.561 0.561 8 1 "[ . + 1]" 1
196 1 61 LEU H 1 61 LEU MD2 . . 4.540 3.250 2.233 4.121 . 0 0 "[ . 1]" 1
197 1 61 LEU HA 1 61 LEU MD1 . . 3.850 2.652 1.999 3.733 . 0 0 "[ . 1]" 1
198 1 61 LEU HA 1 62 ALA H . . 3.000 2.187 2.139 2.336 . 0 0 "[ . 1]" 1
199 1 61 LEU MD1 1 62 ALA H . . 4.260 3.076 1.909 4.059 . 0 0 "[ . 1]" 1
200 1 62 ALA H 1 62 ALA MB . . 3.200 2.151 2.057 2.320 . 0 0 "[ . 1]" 1
201 1 62 ALA H 1 63 THR H . . 4.180 2.374 2.189 2.495 . 0 0 "[ . 1]" 1
202 1 62 ALA HA 1 63 THR H . . 4.150 3.501 3.476 3.508 . 0 0 "[ . 1]" 1
203 1 62 ALA MB 1 63 THR H . . 4.050 2.799 2.688 2.891 . 0 0 "[ . 1]" 1
204 1 63 THR H 1 63 THR MG . . 4.260 2.759 1.973 3.814 . 0 0 "[ . 1]" 1
205 1 63 THR HA 1 64 THR H . . 3.660 2.150 2.142 2.182 . 0 0 "[ . 1]" 1
206 1 65 PRO HA 1 66 LYS H . . 3.680 2.712 2.160 3.488 . 0 0 "[ . 1]" 1
207 1 65 PRO HB2 1 66 LYS H . . 4.160 2.448 1.933 3.500 . 0 0 "[ . 1]" 1
208 1 66 LYS HA 1 67 SER H . . 3.620 3.087 3.085 3.088 . 0 0 "[ . 1]" 1
209 1 67 SER HA 1 68 THR H . . 3.570 2.157 2.140 2.180 . 0 0 "[ . 1]" 1
210 1 68 THR HA 1 68 THR MG . . 3.540 2.332 2.060 3.204 . 0 0 "[ . 1]" 1
211 1 68 THR HA 1 69 THR H . . 3.400 3.476 3.476 3.477 0.077 1 0 "[ . 1]" 1
212 1 68 THR HB 1 69 THR H . . 4.550 3.492 2.931 4.038 . 0 0 "[ . 1]" 1
213 1 68 THR MG 1 69 THR H . . 4.990 3.838 2.245 4.209 . 0 0 "[ . 1]" 1
214 1 69 THR H 1 69 THR HB . . 3.830 3.082 2.641 3.645 . 0 0 "[ . 1]" 1
215 1 69 THR H 1 69 THR MG . . 4.180 2.387 1.922 3.771 . 0 0 "[ . 1]" 1
216 1 69 THR HA 1 70 THR H . . 3.850 2.164 2.141 2.188 . 0 0 "[ . 1]" 1
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