NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
569277 |
2m9o   |
19304 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m9o
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 283
_Distance_constraint_stats_list.Viol_count 690
_Distance_constraint_stats_list.Viol_total 5887.312
_Distance_constraint_stats_list.Viol_max 1.952
_Distance_constraint_stats_list.Viol_rms 0.2073
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0520
_Distance_constraint_stats_list.Viol_average_violations_only 0.4266
_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 GLY 1.848 0.927 20 2 "[ . -1 . +]"
1 2 LEU 15.022 1.141 6 11 "[ ***.+* *1 * ** - *]"
1 3 PRO 2.760 0.358 14 0 "[ . 1 . 2]"
1 4 VAL 1.344 0.471 19 0 "[ . 1 . 2]"
1 5 CYS 7.593 0.627 12 4 "[ * . 1 +* - 2]"
1 6 GLY 17.325 1.531 13 8 "[ * .* **1 -+ . * *2]"
1 7 GLU 15.922 0.806 9 7 "[ * . +1 ** - * *]"
1 8 THR 3.849 0.613 18 1 "[ . 1 . + 2]"
1 9 CYS 13.142 1.852 12 10 "[ **. **-1 +* * * *]"
1 10 THR 12.052 0.559 13 5 "[- . 1* +** 2]"
1 11 LEU 34.715 1.852 12 15 "[* -******1 +***** *]"
1 12 GLY 1.840 0.283 5 0 "[ . 1 . 2]"
1 13 THR 9.735 1.836 18 6 "[ * . 1**- . +*2]"
1 14 CYS 6.189 0.647 18 1 "[ . 1 . + 2]"
1 15 TYR 6.517 1.836 18 6 "[ * . 1**- . +*2]"
1 16 THR 42.573 1.952 13 20 [*********-**+*******]
1 17 GLN 6.205 0.469 8 0 "[ . 1 . 2]"
1 18 GLY 0.210 0.118 19 0 "[ . 1 . 2]"
1 19 CYS 8.071 0.515 10 1 "[ . + . 2]"
1 20 THR 34.604 1.952 13 20 [*****-******+*******]
1 21 CYS 0.955 0.404 15 0 "[ . 1 . 2]"
1 22 SER 5.244 1.014 13 4 "[- * . 1* + . 2]"
1 23 TRP 112.286 1.946 3 20 [-*+*****************]
1 24 PRO 95.792 1.946 3 20 [*-+*****************]
1 25 ILE 38.319 1.531 13 8 "[ * .* **1 -+ . * *2]"
1 26 CYS 4.753 0.806 9 3 "[ - . +1 . *]"
1 27 LYS 36.751 0.967 2 16 "[*+***** *1***-** * *]"
1 28 ARG 16.013 0.967 2 9 "[ +**. *1 * -* * *]"
1 29 ASN 1.670 0.433 12 0 "[ . 1 . 2]"
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 GLY H1 1 2 LEU H . . 3.640 2.552 2.485 2.624 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY H1 1 27 LYS QB . . 5.040 4.141 3.171 4.776 . 0 0 "[ . 1 . 2]" 1
3 1 1 GLY H1 1 27 LYS QG . . 4.370 3.121 2.451 5.297 0.927 20 2 "[ . -1 . +]" 1
4 1 1 GLY H1 1 29 ASN H . . 3.940 2.759 2.608 2.992 . 0 0 "[ . 1 . 2]" 1
5 1 1 GLY H1 1 29 ASN HA . . 3.550 2.842 2.730 2.940 . 0 0 "[ . 1 . 2]" 1
6 1 1 GLY H1 1 29 ASN HB2 . . 4.720 4.310 4.053 4.588 . 0 0 "[ . 1 . 2]" 1
7 1 1 GLY H1 1 29 ASN HB3 . . 4.720 4.388 4.155 4.659 . 0 0 "[ . 1 . 2]" 1
8 1 2 LEU H 1 2 LEU HB2 . . 3.450 2.635 2.421 2.714 . 0 0 "[ . 1 . 2]" 1
9 1 2 LEU H 1 2 LEU MD1 . . 4.250 4.094 3.888 4.210 . 0 0 "[ . 1 . 2]" 1
10 1 2 LEU H 1 2 LEU MD2 . . 4.400 3.670 2.627 4.041 . 0 0 "[ . 1 . 2]" 1
11 1 2 LEU H 1 2 LEU HG . . 3.600 3.417 2.881 4.741 1.141 6 4 "[ .+* 1 -* 2]" 1
12 1 2 LEU H 1 4 VAL QG . . 4.980 4.062 3.617 4.379 . 0 0 "[ . 1 . 2]" 1
13 1 2 LEU H 1 27 LYS HA . . 4.700 4.162 3.901 4.237 . 0 0 "[ . 1 . 2]" 1
14 1 2 LEU H 1 27 LYS QB . . 4.870 3.713 2.565 4.567 . 0 0 "[ . 1 . 2]" 1
15 1 2 LEU H 1 27 LYS HG2 . . 4.810 3.933 2.451 5.523 0.713 7 7 "[ ***. + 1 * *. - 2]" 1
16 1 2 LEU H 1 27 LYS QG . . 4.010 3.176 2.184 4.641 0.631 20 1 "[ . 1 . +]" 1
17 1 2 LEU H 1 27 LYS HG3 . . 4.810 3.573 2.233 5.590 0.780 20 2 "[ . -1 . +]" 1
18 1 2 LEU H 1 28 ARG H . . 3.670 3.135 2.895 3.287 . 0 0 "[ . 1 . 2]" 1
19 1 2 LEU H 1 29 ASN HB2 . . 5.280 4.297 3.588 5.086 . 0 0 "[ . 1 . 2]" 1
20 1 2 LEU H 1 29 ASN HB3 . . 5.280 4.541 3.720 5.424 0.144 1 0 "[ . 1 . 2]" 1
21 1 2 LEU HA 1 2 LEU MD1 . . 4.140 3.452 1.629 3.884 . 0 0 "[ . 1 . 2]" 1
22 1 2 LEU HA 1 2 LEU MD2 . . 3.000 2.193 1.898 3.009 0.009 6 0 "[ . 1 . 2]" 1
23 1 2 LEU HA 1 2 LEU HG . . 3.670 3.194 3.030 3.673 0.003 14 0 "[ . 1 . 2]" 1
24 1 2 LEU HA 1 3 PRO QD . . 2.980 1.852 1.701 2.017 . 0 0 "[ . 1 . 2]" 1
25 1 2 LEU HA 1 3 PRO HG2 . . 5.490 4.332 4.275 4.432 . 0 0 "[ . 1 . 2]" 1
26 1 2 LEU HA 1 3 PRO QG . . 4.670 3.757 3.608 3.928 . 0 0 "[ . 1 . 2]" 1
27 1 2 LEU HA 1 3 PRO HG3 . . 5.490 4.140 3.866 4.388 . 0 0 "[ . 1 . 2]" 1
28 1 2 LEU HB2 1 3 PRO HA . . 5.200 5.338 5.269 5.558 0.358 14 0 "[ . 1 . 2]" 1
29 1 2 LEU HB2 1 3 PRO QD . . 4.420 4.110 3.856 4.283 . 0 0 "[ . 1 . 2]" 1
30 1 2 LEU HB2 1 4 VAL H . . 5.300 3.606 3.481 3.961 . 0 0 "[ . 1 . 2]" 1
31 1 2 LEU HB2 1 4 VAL QG . . 3.570 2.437 2.190 2.829 . 0 0 "[ . 1 . 2]" 1
32 1 2 LEU HB2 1 28 ARG H . . 4.560 3.967 3.540 4.445 . 0 0 "[ . 1 . 2]" 1
33 1 2 LEU HB3 1 2 LEU HG . . 2.980 2.888 2.337 3.021 0.041 20 0 "[ . 1 . 2]" 1
34 1 2 LEU HB3 1 3 PRO QD . . 3.670 3.057 2.544 3.461 . 0 0 "[ . 1 . 2]" 1
35 1 2 LEU HB3 1 4 VAL H . . 5.010 3.343 2.907 3.550 . 0 0 "[ . 1 . 2]" 1
36 1 3 PRO HA 1 4 VAL H . . 3.340 2.759 2.694 2.827 . 0 0 "[ . 1 . 2]" 1
37 1 3 PRO HA 1 5 CYS H . . 4.650 3.421 3.147 3.708 . 0 0 "[ . 1 . 2]" 1
38 1 3 PRO HA 1 27 LYS H . . 5.490 4.516 4.190 4.838 . 0 0 "[ . 1 . 2]" 1
39 1 3 PRO HA 1 28 ARG H . . 4.240 3.455 3.187 3.869 . 0 0 "[ . 1 . 2]" 1
40 1 4 VAL H 1 4 VAL QG . . 3.020 1.846 1.698 2.029 . 0 0 "[ . 1 . 2]" 1
41 1 4 VAL H 1 27 LYS HA . . 4.740 3.493 3.309 3.651 . 0 0 "[ . 1 . 2]" 1
42 1 4 VAL HA 1 4 VAL QG . . 3.320 2.173 2.069 2.264 . 0 0 "[ . 1 . 2]" 1
43 1 4 VAL HB 1 5 CYS H . . 4.760 4.337 4.287 4.353 . 0 0 "[ . 1 . 2]" 1
44 1 4 VAL QG 1 5 CYS H . . 3.870 3.514 3.321 3.671 . 0 0 "[ . 1 . 2]" 1
45 1 4 VAL QG 1 28 ARG H . . 4.020 3.427 3.157 3.899 . 0 0 "[ . 1 . 2]" 1
46 1 4 VAL QG 1 28 ARG QD . . 4.580 2.573 1.768 4.514 . 0 0 "[ . 1 . 2]" 1
47 1 4 VAL QG 1 28 ARG HE . . 4.350 3.940 2.060 4.821 0.471 19 0 "[ . 1 . 2]" 1
48 1 5 CYS H 1 5 CYS HB2 . . 3.790 2.666 2.565 2.797 . 0 0 "[ . 1 . 2]" 1
49 1 5 CYS H 1 6 GLY H . . 3.240 2.078 1.750 2.267 . 0 0 "[ . 1 . 2]" 1
50 1 5 CYS HA 1 16 THR MG . . 3.940 2.510 2.107 3.082 . 0 0 "[ . 1 . 2]" 1
51 1 5 CYS HB2 1 6 GLY H . . 4.000 2.807 2.743 2.932 . 0 0 "[ . 1 . 2]" 1
52 1 5 CYS HB2 1 7 GLU H . . 4.150 2.716 2.422 2.949 . 0 0 "[ . 1 . 2]" 1
53 1 5 CYS HB2 1 7 GLU QB . . 4.670 3.526 3.159 4.531 . 0 0 "[ . 1 . 2]" 1
54 1 5 CYS HB2 1 26 CYS H . . 4.840 4.045 3.742 4.620 . 0 0 "[ . 1 . 2]" 1
55 1 5 CYS HB2 1 26 CYS HB3 . . 4.180 3.363 2.018 3.880 . 0 0 "[ . 1 . 2]" 1
56 1 5 CYS HB3 1 6 GLY H . . 4.510 3.949 3.924 3.987 . 0 0 "[ . 1 . 2]" 1
57 1 5 CYS HB3 1 7 GLU H . . 4.510 3.777 3.112 4.018 . 0 0 "[ . 1 . 2]" 1
58 1 5 CYS HB3 1 7 GLU HB2 . . 5.020 3.957 3.604 5.429 0.409 9 0 "[ . 1 . 2]" 1
59 1 5 CYS HB3 1 7 GLU QB . . 4.320 3.830 3.544 4.495 0.175 9 0 "[ . 1 . 2]" 1
60 1 5 CYS HB3 1 7 GLU HB3 . . 5.020 5.359 4.796 5.647 0.627 12 4 "[ * . 1 +* - 2]" 1
61 1 5 CYS HB3 1 16 THR HA . . 5.500 4.729 4.669 4.805 . 0 0 "[ . 1 . 2]" 1
62 1 5 CYS HB3 1 16 THR MG . . 4.010 2.136 1.806 2.503 . 0 0 "[ . 1 . 2]" 1
63 1 5 CYS HB3 1 19 CYS HB2 . . 4.610 3.824 3.509 4.044 . 0 0 "[ . 1 . 2]" 1
64 1 6 GLY H 1 7 GLU H . . 3.500 2.527 2.399 2.780 . 0 0 "[ . 1 . 2]" 1
65 1 6 GLY H 1 7 GLU QB . . 5.340 4.829 4.621 5.154 . 0 0 "[ . 1 . 2]" 1
66 1 6 GLY H 1 7 GLU QG . . 5.390 4.268 3.764 4.687 . 0 0 "[ . 1 . 2]" 1
67 1 6 GLY H 1 25 ILE HB . . 4.840 5.291 4.805 6.371 1.531 13 6 "[ * .* *1 -+ . * 2]" 1
68 1 6 GLY H 1 25 ILE MG . . 5.440 5.837 5.378 6.411 0.971 6 7 "[ .+ **1 *- . * *2]" 1
69 1 6 GLY H 1 26 CYS HB2 . . 5.300 4.705 3.974 5.564 0.264 15 0 "[ . 1 . 2]" 1
70 1 7 GLU H 1 7 GLU HB2 . . 4.100 2.832 2.593 3.794 . 0 0 "[ . 1 . 2]" 1
71 1 7 GLU H 1 7 GLU HB3 . . 4.100 3.793 3.500 3.885 . 0 0 "[ . 1 . 2]" 1
72 1 7 GLU H 1 7 GLU QG . . 4.140 2.713 2.038 3.130 . 0 0 "[ . 1 . 2]" 1
73 1 7 GLU H 1 26 CYS HB2 . . 4.540 3.421 2.798 4.030 . 0 0 "[ . 1 . 2]" 1
74 1 7 GLU H 1 26 CYS HB3 . . 5.380 4.960 3.350 5.508 0.128 20 0 "[ . 1 . 2]" 1
75 1 7 GLU HA 1 7 GLU QG . . 3.920 2.621 2.460 3.313 . 0 0 "[ . 1 . 2]" 1
76 1 7 GLU HA 1 8 THR H . . 2.990 2.235 2.140 2.322 . 0 0 "[ . 1 . 2]" 1
77 1 7 GLU QB 1 8 THR H . . 3.600 2.641 2.468 2.836 . 0 0 "[ . 1 . 2]" 1
78 1 7 GLU QB 1 26 CYS HB2 . . 4.190 2.735 2.323 3.881 . 0 0 "[ . 1 . 2]" 1
79 1 7 GLU QB 1 26 CYS HB3 . . 4.480 3.882 3.166 5.053 0.573 9 1 "[ . +1 . 2]" 1
80 1 7 GLU HB2 1 8 THR H . . 4.170 3.647 2.821 3.736 . 0 0 "[ . 1 . 2]" 1
81 1 7 GLU HB2 1 26 CYS HB2 . . 4.960 2.773 2.337 4.092 . 0 0 "[ . 1 . 2]" 1
82 1 7 GLU HB2 1 26 CYS HB3 . . 5.360 3.977 3.207 5.366 0.006 9 0 "[ . 1 . 2]" 1
83 1 7 GLU HB3 1 8 THR H . . 4.170 2.752 2.507 3.708 . 0 0 "[ . 1 . 2]" 1
84 1 7 GLU HB3 1 26 CYS HB2 . . 4.960 4.342 4.063 4.820 . 0 0 "[ . 1 . 2]" 1
85 1 7 GLU HB3 1 26 CYS HB3 . . 5.360 5.492 4.899 6.166 0.806 9 3 "[ - . +1 . *]" 1
86 1 7 GLU QG 1 8 THR H . . 3.900 4.085 3.841 4.513 0.613 18 1 "[ . 1 . + 2]" 1
87 1 8 THR H 1 8 THR HB . . 4.000 3.661 3.611 3.709 . 0 0 "[ . 1 . 2]" 1
88 1 8 THR H 1 8 THR MG . . 3.660 2.864 2.670 3.036 . 0 0 "[ . 1 . 2]" 1
89 1 8 THR HA 1 8 THR MG . . 3.130 2.275 2.165 2.375 . 0 0 "[ . 1 . 2]" 1
90 1 8 THR HA 1 9 CYS H . . 3.060 2.273 2.213 2.319 . 0 0 "[ . 1 . 2]" 1
91 1 8 THR HA 1 25 ILE H . . 4.910 4.601 4.483 4.737 . 0 0 "[ . 1 . 2]" 1
92 1 8 THR HA 1 25 ILE HA . . 4.150 1.900 1.723 2.084 . 0 0 "[ . 1 . 2]" 1
93 1 8 THR HB 1 9 CYS H . . 3.160 2.890 2.839 2.928 . 0 0 "[ . 1 . 2]" 1
94 1 8 THR MG 1 9 CYS H . . 3.980 3.749 3.623 3.843 . 0 0 "[ . 1 . 2]" 1
95 1 8 THR MG 1 25 ILE HA . . 3.860 3.332 3.158 3.534 . 0 0 "[ . 1 . 2]" 1
96 1 9 CYS H 1 9 CYS HB2 . . 4.160 3.463 2.359 3.947 . 0 0 "[ . 1 . 2]" 1
97 1 9 CYS H 1 24 PRO HA . . 5.040 3.450 3.319 3.686 . 0 0 "[ . 1 . 2]" 1
98 1 9 CYS H 1 24 PRO QB . . 4.430 3.832 3.587 4.030 . 0 0 "[ . 1 . 2]" 1
99 1 9 CYS H 1 25 ILE HA . . 3.900 2.387 1.868 2.711 . 0 0 "[ . 1 . 2]" 1
100 1 9 CYS HA 1 11 LEU H . . 4.530 3.235 3.062 3.613 . 0 0 "[ . 1 . 2]" 1
101 1 9 CYS HA 1 11 LEU QD . . 4.150 4.176 2.011 6.002 1.852 12 10 "[ **. **-1 +* * * *]" 1
102 1 9 CYS HA 1 12 GLY H . . 4.750 3.233 2.664 4.149 . 0 0 "[ . 1 . 2]" 1
103 1 9 CYS HB3 1 12 GLY H . . 4.750 4.621 3.839 5.033 0.283 5 0 "[ . 1 . 2]" 1
104 1 10 THR H 1 10 THR HB . . 3.590 2.666 2.560 3.138 . 0 0 "[ . 1 . 2]" 1
105 1 10 THR H 1 10 THR MG . . 3.700 2.211 1.928 2.362 . 0 0 "[ . 1 . 2]" 1
106 1 10 THR H 1 24 PRO HA . . 5.450 4.070 3.842 5.084 . 0 0 "[ . 1 . 2]" 1
107 1 10 THR HA 1 10 THR MG . . 3.320 3.215 3.207 3.222 . 0 0 "[ . 1 . 2]" 1
108 1 10 THR HA 1 23 TRP HE1 . . 4.440 2.672 2.444 2.773 . 0 0 "[ . 1 . 2]" 1
109 1 10 THR HA 1 23 TRP HZ2 . . 5.500 5.469 5.259 5.544 0.044 12 0 "[ . 1 . 2]" 1
110 1 10 THR HB 1 11 LEU H . . 4.190 4.036 3.965 4.085 . 0 0 "[ . 1 . 2]" 1
111 1 10 THR HB 1 23 TRP HD1 . . 3.450 3.389 3.372 3.411 . 0 0 "[ . 1 . 2]" 1
112 1 10 THR HB 1 23 TRP HE1 . . 3.090 2.873 2.676 3.032 . 0 0 "[ . 1 . 2]" 1
113 1 10 THR HB 1 23 TRP HZ2 . . 4.700 5.117 5.006 5.259 0.559 13 5 "[- . 1* +** 2]" 1
114 1 10 THR HB 1 24 PRO HA . . 5.000 3.614 3.391 4.363 . 0 0 "[ . 1 . 2]" 1
115 1 10 THR HB 1 24 PRO QB . . 4.590 2.860 2.604 3.871 . 0 0 "[ . 1 . 2]" 1
116 1 10 THR MG 1 11 LEU H . . 4.670 2.190 1.949 2.421 . 0 0 "[ . 1 . 2]" 1
117 1 10 THR MG 1 11 LEU HA . . 4.580 3.409 3.331 3.616 . 0 0 "[ . 1 . 2]" 1
118 1 10 THR MG 1 23 TRP HD1 . . 4.680 4.376 4.243 4.443 . 0 0 "[ . 1 . 2]" 1
119 1 10 THR MG 1 23 TRP HE1 . . 4.160 3.916 3.808 4.048 . 0 0 "[ . 1 . 2]" 1
120 1 10 THR MG 1 23 TRP HZ2 . . 5.490 5.665 5.463 5.845 0.355 15 0 "[ . 1 . 2]" 1
121 1 11 LEU H 1 11 LEU QB . . 3.500 2.452 2.253 2.910 . 0 0 "[ . 1 . 2]" 1
122 1 11 LEU H 1 11 LEU QD . . 4.560 2.638 1.335 3.733 . 0 0 "[ . 1 . 2]" 1
123 1 11 LEU H 1 11 LEU HG . . 3.930 3.308 1.728 4.613 0.683 15 4 "[ - . 1 * + * 2]" 1
124 1 11 LEU H 1 12 GLY H . . 3.520 2.394 2.288 2.517 . 0 0 "[ . 1 . 2]" 1
125 1 11 LEU HA 1 11 LEU QD . . 3.160 2.262 1.647 3.391 0.231 5 0 "[ . 1 . 2]" 1
126 1 11 LEU QB 1 11 LEU HG . . 2.460 2.315 2.149 2.428 . 0 0 "[ . 1 . 2]" 1
127 1 11 LEU QB 1 12 GLY H . . 4.040 3.199 2.273 3.829 . 0 0 "[ . 1 . 2]" 1
128 1 11 LEU QD 1 12 GLY H . . 5.200 3.636 2.535 4.384 . 0 0 "[ . 1 . 2]" 1
129 1 11 LEU QD 1 23 TRP HD1 . . 5.500 5.856 5.277 6.749 1.249 17 9 "[ **. -**1 * * + *]" 1
130 1 11 LEU QD 1 23 TRP HE1 . . 5.500 5.983 5.157 6.799 1.299 12 10 "[* * ** 1 + **** -]" 1
131 1 11 LEU HG 1 12 GLY H . . 5.500 4.426 2.861 5.569 0.069 19 0 "[ . 1 . 2]" 1
132 1 12 GLY H 1 13 THR H . . 3.500 2.368 2.010 2.631 . 0 0 "[ . 1 . 2]" 1
133 1 13 THR H 1 13 THR HB . . 3.520 3.417 3.127 3.829 0.309 11 0 "[ . 1 . 2]" 1
134 1 13 THR H 1 13 THR MG . . 3.860 3.667 2.620 4.054 0.194 6 0 "[ . 1 . 2]" 1
135 1 13 THR HA 1 13 THR MG . . 3.380 2.285 2.128 3.205 . 0 0 "[ . 1 . 2]" 1
136 1 13 THR HB 1 14 CYS H . . 3.840 3.268 2.805 3.609 . 0 0 "[ . 1 . 2]" 1
137 1 13 THR MG 1 14 CYS H . . 3.760 2.654 1.796 3.774 0.014 4 0 "[ . 1 . 2]" 1
138 1 13 THR MG 1 15 TYR QD . . 4.570 4.320 3.473 6.406 1.836 18 6 "[ * . 1**- . +*2]" 1
139 1 14 CYS H 1 14 CYS HB2 . . 4.110 2.881 2.647 3.221 . 0 0 "[ . 1 . 2]" 1
140 1 14 CYS H 1 14 CYS HB3 . . 3.570 3.803 3.129 3.939 0.369 6 0 "[ . 1 . 2]" 1
141 1 14 CYS H 1 15 TYR H . . 4.520 4.100 4.009 4.151 . 0 0 "[ . 1 . 2]" 1
142 1 14 CYS HA 1 15 TYR H . . 3.120 2.141 2.043 2.179 . 0 0 "[ . 1 . 2]" 1
143 1 14 CYS HA 1 15 TYR QD . . 5.010 3.086 2.870 5.657 0.647 18 1 "[ . 1 . + 2]" 1
144 1 14 CYS HB3 1 15 TYR H . . 4.310 3.348 3.134 4.052 . 0 0 "[ . 1 . 2]" 1
145 1 14 CYS HB3 1 16 THR H . . 4.870 3.194 2.541 4.058 . 0 0 "[ . 1 . 2]" 1
146 1 14 CYS HB3 1 19 CYS HB2 . . 5.010 3.201 2.653 3.606 . 0 0 "[ . 1 . 2]" 1
147 1 15 TYR H 1 15 TYR QB . . 3.370 2.387 2.233 2.478 . 0 0 "[ . 1 . 2]" 1
148 1 15 TYR H 1 15 TYR QD . . 3.980 2.174 1.935 4.122 0.142 18 0 "[ . 1 . 2]" 1
149 1 15 TYR H 1 16 THR H . . 3.190 2.321 2.086 2.586 . 0 0 "[ . 1 . 2]" 1
150 1 15 TYR HA 1 15 TYR QD . . 3.820 3.080 2.070 3.200 . 0 0 "[ . 1 . 2]" 1
151 1 15 TYR HA 1 15 TYR QE . . 4.840 4.683 4.246 4.771 . 0 0 "[ . 1 . 2]" 1
152 1 15 TYR QB 1 16 THR H . . 3.680 2.999 2.718 3.574 . 0 0 "[ . 1 . 2]" 1
153 1 15 TYR QB 1 16 THR HA . . 5.340 3.948 3.874 4.088 . 0 0 "[ . 1 . 2]" 1
154 1 15 TYR HB2 1 16 THR H . . 4.350 3.164 2.798 3.910 . 0 0 "[ . 1 . 2]" 1
155 1 15 TYR HB3 1 16 THR H . . 4.350 3.899 2.875 4.329 . 0 0 "[ . 1 . 2]" 1
156 1 15 TYR QD 1 16 THR H . . 4.900 4.203 4.046 4.512 . 0 0 "[ . 1 . 2]" 1
157 1 16 THR H 1 16 THR HB . . 3.690 3.507 3.408 3.656 . 0 0 "[ . 1 . 2]" 1
158 1 16 THR H 1 16 THR MG . . 4.110 2.888 2.514 3.238 . 0 0 "[ . 1 . 2]" 1
159 1 16 THR H 1 19 CYS HB2 . . 5.030 3.789 3.516 4.251 . 0 0 "[ . 1 . 2]" 1
160 1 16 THR H 1 19 CYS HB3 . . 5.380 4.531 4.129 4.637 . 0 0 "[ . 1 . 2]" 1
161 1 16 THR HA 1 16 THR HB . . 2.670 2.627 2.438 2.714 0.044 10 0 "[ . 1 . 2]" 1
162 1 16 THR HA 1 16 THR MG . . 2.930 2.115 1.969 2.268 . 0 0 "[ . 1 . 2]" 1
163 1 16 THR HA 1 17 GLN H . . 3.480 2.272 2.224 2.313 . 0 0 "[ . 1 . 2]" 1
164 1 16 THR HA 1 19 CYS HB3 . . 5.500 5.856 5.381 6.015 0.515 10 1 "[ . + . 2]" 1
165 1 16 THR HB 1 17 GLN H . . 2.970 2.619 2.571 2.650 . 0 0 "[ . 1 . 2]" 1
166 1 16 THR MG 1 19 CYS HB2 . . 4.270 4.219 3.925 4.561 0.291 13 0 "[ . 1 . 2]" 1
167 1 16 THR MG 1 20 THR H . . 5.500 7.220 7.049 7.452 1.952 13 20 [*****-******+*******] 1
168 1 17 GLN H 1 17 GLN HB2 . . 3.190 2.731 2.416 3.623 0.433 16 0 "[ . 1 . 2]" 1
169 1 17 GLN H 1 17 GLN HB3 . . 3.190 3.149 2.461 3.659 0.469 8 0 "[ . 1 . 2]" 1
170 1 17 GLN H 1 17 GLN QG . . 4.350 2.935 1.885 4.043 . 0 0 "[ . 1 . 2]" 1
171 1 17 GLN HA 1 18 GLY H . . 2.750 2.134 2.086 2.181 . 0 0 "[ . 1 . 2]" 1
172 1 17 GLN HB2 1 18 GLY H . . 4.620 3.938 3.046 4.118 . 0 0 "[ . 1 . 2]" 1
173 1 17 GLN HB3 1 18 GLY H . . 4.620 3.556 3.018 4.104 . 0 0 "[ . 1 . 2]" 1
174 1 17 GLN QG 1 18 GLY H . . 4.580 3.851 2.590 4.698 0.118 19 0 "[ . 1 . 2]" 1
175 1 18 GLY H 1 19 CYS H . . 3.400 2.679 2.484 2.843 . 0 0 "[ . 1 . 2]" 1
176 1 19 CYS H 1 19 CYS HB2 . . 3.270 2.320 2.147 2.582 . 0 0 "[ . 1 . 2]" 1
177 1 19 CYS H 1 19 CYS HB3 . . 3.920 3.423 2.694 3.598 . 0 0 "[ . 1 . 2]" 1
178 1 19 CYS H 1 20 THR H . . 5.230 4.526 4.475 4.594 . 0 0 "[ . 1 . 2]" 1
179 1 19 CYS HA 1 20 THR H . . 2.990 2.179 2.127 2.284 . 0 0 "[ . 1 . 2]" 1
180 1 19 CYS HB2 1 20 THR H . . 4.760 4.208 4.160 4.280 . 0 0 "[ . 1 . 2]" 1
181 1 19 CYS HB2 1 26 CYS HB3 . . 5.310 3.507 3.032 4.865 . 0 0 "[ . 1 . 2]" 1
182 1 19 CYS HB3 1 20 THR H . . 4.030 3.252 3.080 3.725 . 0 0 "[ . 1 . 2]" 1
183 1 19 CYS HB3 1 26 CYS HB3 . . 3.620 2.178 1.760 3.581 . 0 0 "[ . 1 . 2]" 1
184 1 19 CYS HB3 1 27 LYS H . . 5.330 3.819 3.425 4.774 . 0 0 "[ . 1 . 2]" 1
185 1 20 THR H 1 20 THR HB . . 4.080 3.725 3.668 3.793 . 0 0 "[ . 1 . 2]" 1
186 1 20 THR H 1 20 THR MG . . 4.090 2.977 2.871 3.131 . 0 0 "[ . 1 . 2]" 1
187 1 20 THR H 1 21 CYS H . . 5.300 4.448 4.382 4.499 . 0 0 "[ . 1 . 2]" 1
188 1 20 THR H 1 26 CYS HA . . 5.420 4.170 4.010 4.261 . 0 0 "[ . 1 . 2]" 1
189 1 20 THR H 1 27 LYS H . . 3.880 2.492 2.314 2.625 . 0 0 "[ . 1 . 2]" 1
190 1 20 THR HA 1 20 THR MG . . 3.210 2.301 2.153 2.368 . 0 0 "[ . 1 . 2]" 1
191 1 20 THR HA 1 21 CYS H . . 2.790 2.224 2.188 2.255 . 0 0 "[ . 1 . 2]" 1
192 1 20 THR HB 1 21 CYS H . . 3.990 2.932 2.787 3.018 . 0 0 "[ . 1 . 2]" 1
193 1 20 THR MG 1 21 CYS H . . 3.770 3.759 3.666 3.829 0.059 17 0 "[ . 1 . 2]" 1
194 1 20 THR MG 1 27 LYS H . . 5.370 4.801 4.628 4.950 . 0 0 "[ . 1 . 2]" 1
195 1 21 CYS H 1 21 CYS HB2 . . 3.130 2.498 2.172 2.675 . 0 0 "[ . 1 . 2]" 1
196 1 21 CYS H 1 21 CYS HB3 . . 3.130 2.679 2.472 3.534 0.404 15 0 "[ . 1 . 2]" 1
197 1 21 CYS H 1 26 CYS HA . . 5.450 4.724 4.360 4.922 . 0 0 "[ . 1 . 2]" 1
198 1 21 CYS HA 1 22 SER H . . 2.990 2.072 2.051 2.093 . 0 0 "[ . 1 . 2]" 1
199 1 21 CYS QB 1 22 SER H . . 4.220 3.722 3.309 3.814 . 0 0 "[ . 1 . 2]" 1
200 1 21 CYS HB2 1 22 SER H . . 4.870 4.274 4.169 4.488 . 0 0 "[ . 1 . 2]" 1
201 1 21 CYS HB3 1 22 SER H . . 4.870 4.118 3.424 4.252 . 0 0 "[ . 1 . 2]" 1
202 1 22 SER H 1 22 SER QB . . 3.480 2.715 2.657 2.801 . 0 0 "[ . 1 . 2]" 1
203 1 22 SER H 1 23 TRP H . . 3.910 3.269 3.042 3.467 . 0 0 "[ . 1 . 2]" 1
204 1 22 SER H 1 25 ILE QG . . 4.870 4.022 3.759 5.102 0.232 13 0 "[ . 1 . 2]" 1
205 1 22 SER HA 1 23 TRP H . . 2.840 2.332 2.223 2.444 . 0 0 "[ . 1 . 2]" 1
206 1 22 SER HA 1 23 TRP QB . . 4.520 4.104 4.001 4.202 . 0 0 "[ . 1 . 2]" 1
207 1 22 SER QB 1 23 TRP H . . 4.130 3.847 3.777 3.891 . 0 0 "[ . 1 . 2]" 1
208 1 22 SER QB 1 25 ILE H . . 5.500 3.640 3.444 3.833 . 0 0 "[ . 1 . 2]" 1
209 1 22 SER QB 1 25 ILE QG . . 3.840 2.908 2.348 4.854 1.014 13 2 "[ - . 1 + . 2]" 1
210 1 22 SER QB 1 27 LYS QD . . 3.720 3.490 2.034 4.500 0.780 11 2 "[- . 1+ . 2]" 1
211 1 22 SER QB 1 27 LYS QE . . 4.150 3.045 1.745 4.430 0.280 15 0 "[ . 1 . 2]" 1
212 1 23 TRP H 1 23 TRP QB . . 2.660 2.236 2.196 2.263 . 0 0 "[ . 1 . 2]" 1
213 1 23 TRP HA 1 23 TRP HD1 . . 3.530 2.727 2.676 2.792 . 0 0 "[ . 1 . 2]" 1
214 1 23 TRP HA 1 23 TRP HE1 . . 5.390 4.809 4.750 4.870 . 0 0 "[ . 1 . 2]" 1
215 1 23 TRP HA 1 23 TRP HE3 . . 5.090 4.787 4.753 4.816 . 0 0 "[ . 1 . 2]" 1
216 1 23 TRP HA 1 24 PRO HA . . 3.410 1.613 1.557 1.707 . 0 0 "[ . 1 . 2]" 1
217 1 23 TRP HA 1 25 ILE H . . 3.720 2.837 2.660 2.963 . 0 0 "[ . 1 . 2]" 1
218 1 23 TRP QB 1 23 TRP HD1 . . 2.990 2.779 2.764 2.800 . 0 0 "[ . 1 . 2]" 1
219 1 23 TRP QB 1 23 TRP HE1 . . 4.600 4.491 4.483 4.497 . 0 0 "[ . 1 . 2]" 1
220 1 23 TRP QB 1 23 TRP HE3 . . 3.530 2.411 2.401 2.418 . 0 0 "[ . 1 . 2]" 1
221 1 23 TRP HD1 1 24 PRO HA . . 3.470 2.553 2.405 2.859 . 0 0 "[ . 1 . 2]" 1
222 1 23 TRP HD1 1 24 PRO QB . . 5.500 3.487 3.389 3.781 . 0 0 "[ . 1 . 2]" 1
223 1 23 TRP HE1 1 24 PRO HA . . 4.470 3.961 3.783 4.225 . 0 0 "[ . 1 . 2]" 1
224 1 23 TRP HE1 1 24 PRO QB . . 4.720 3.244 3.108 3.658 . 0 0 "[ . 1 . 2]" 1
225 1 23 TRP HE3 1 24 PRO HA . . 5.100 5.092 4.962 5.197 0.097 18 0 "[ . 1 . 2]" 1
226 1 23 TRP HE3 1 24 PRO QD . . 3.780 4.228 4.115 4.296 0.516 2 1 "[ + . 1 . 2]" 1
227 1 23 TRP HE3 1 24 PRO QG . . 4.850 4.978 4.943 5.055 0.205 20 0 "[ . 1 . 2]" 1
228 1 23 TRP HH2 1 24 PRO QB . . 4.950 5.338 5.219 5.491 0.541 18 1 "[ . 1 . + 2]" 1
229 1 23 TRP HH2 1 24 PRO QD . . 5.080 6.019 5.807 6.291 1.211 3 20 [**+****************-] 1
230 1 23 TRP HZ2 1 24 PRO HA . . 5.500 5.802 5.618 5.984 0.484 12 0 "[ . 1 . 2]" 1
231 1 23 TRP HZ2 1 24 PRO QB . . 5.320 4.192 4.066 4.450 . 0 0 "[ . 1 . 2]" 1
232 1 23 TRP HZ3 1 24 PRO QD . . 3.330 5.150 4.970 5.276 1.946 3 20 [**+****************-] 1
233 1 24 PRO QB 1 25 ILE H . . 3.540 3.984 3.913 4.035 0.495 3 0 "[ . 1 . 2]" 1
234 1 24 PRO QD 1 25 ILE H . . 4.090 2.856 2.673 3.003 . 0 0 "[ . 1 . 2]" 1
235 1 24 PRO QD 1 25 ILE QG . . 4.190 3.450 3.078 5.107 0.917 3 2 "[ + . 1 - . 2]" 1
236 1 24 PRO QG 1 25 ILE H . . 3.930 4.133 3.942 4.247 0.317 3 0 "[ . 1 . 2]" 1
237 1 25 ILE H 1 25 ILE MD . . 4.640 3.956 3.645 4.851 0.211 3 0 "[ . 1 . 2]" 1
238 1 25 ILE H 1 25 ILE QG . . 3.750 2.444 2.085 4.100 0.350 13 0 "[ . 1 . 2]" 1
239 1 25 ILE H 1 25 ILE MG . . 4.090 2.738 2.072 2.991 . 0 0 "[ . 1 . 2]" 1
240 1 25 ILE H 1 26 CYS H . . 5.500 4.416 4.241 4.505 . 0 0 "[ . 1 . 2]" 1
241 1 25 ILE HA 1 25 ILE MD . . 4.280 4.149 3.797 4.195 . 0 0 "[ . 1 . 2]" 1
242 1 25 ILE HA 1 25 ILE QG . . 3.850 3.227 2.477 3.319 . 0 0 "[ . 1 . 2]" 1
243 1 25 ILE HA 1 25 ILE MG . . 3.540 2.520 2.325 3.184 . 0 0 "[ . 1 . 2]" 1
244 1 25 ILE HA 1 26 CYS H . . 2.880 2.441 2.217 2.805 . 0 0 "[ . 1 . 2]" 1
245 1 25 ILE HB 1 26 CYS H . . 3.940 2.398 1.767 3.673 . 0 0 "[ . 1 . 2]" 1
246 1 25 ILE MD 1 26 CYS H . . 4.550 4.044 3.424 4.509 . 0 0 "[ . 1 . 2]" 1
247 1 25 ILE MD 1 27 LYS H . . 5.300 5.477 5.259 5.900 0.600 13 1 "[ . 1 + . 2]" 1
248 1 25 ILE QG 1 26 CYS H . . 4.150 2.924 1.825 3.483 . 0 0 "[ . 1 . 2]" 1
249 1 25 ILE MG 1 26 CYS H . . 4.170 3.727 3.493 3.902 . 0 0 "[ . 1 . 2]" 1
250 1 26 CYS H 1 26 CYS HB2 . . 3.170 2.542 2.331 3.010 . 0 0 "[ . 1 . 2]" 1
251 1 26 CYS H 1 26 CYS HB3 . . 4.010 3.634 2.873 3.817 . 0 0 "[ . 1 . 2]" 1
252 1 26 CYS H 1 27 LYS H . . 5.390 4.464 4.285 4.581 . 0 0 "[ . 1 . 2]" 1
253 1 26 CYS HA 1 27 LYS H . . 2.960 2.202 2.169 2.237 . 0 0 "[ . 1 . 2]" 1
254 1 26 CYS HB2 1 27 LYS H . . 4.790 4.132 4.031 4.231 . 0 0 "[ . 1 . 2]" 1
255 1 26 CYS HB3 1 27 LYS H . . 4.290 3.165 3.022 3.864 . 0 0 "[ . 1 . 2]" 1
256 1 27 LYS H 1 27 LYS QB . . 3.750 2.671 2.400 3.130 . 0 0 "[ . 1 . 2]" 1
257 1 27 LYS H 1 27 LYS QD . . 4.290 4.603 3.951 5.192 0.902 13 7 "[* ** 1* + -* 2]" 1
258 1 27 LYS H 1 27 LYS QE . . 5.500 4.559 3.787 5.109 . 0 0 "[ . 1 . 2]" 1
259 1 27 LYS H 1 27 LYS QG . . 4.030 3.254 2.096 4.073 0.043 11 0 "[ . 1 . 2]" 1
260 1 27 LYS H 1 28 ARG H . . 5.500 4.287 4.165 4.384 . 0 0 "[ . 1 . 2]" 1
261 1 27 LYS HA 1 27 LYS QD . . 4.560 4.249 4.013 4.515 . 0 0 "[ . 1 . 2]" 1
262 1 27 LYS HA 1 27 LYS QG . . 3.680 2.866 2.444 3.347 . 0 0 "[ . 1 . 2]" 1
263 1 27 LYS HA 1 27 LYS QZ . . 5.500 5.104 4.140 5.793 0.293 9 0 "[ . 1 . 2]" 1
264 1 27 LYS HA 1 28 ARG H . . 3.060 2.151 2.100 2.193 . 0 0 "[ . 1 . 2]" 1
265 1 27 LYS QB 1 27 LYS QE . . 4.500 2.390 1.697 3.641 . 0 0 "[ . 1 . 2]" 1
266 1 27 LYS QB 1 28 ARG H . . 4.290 3.485 2.956 3.897 . 0 0 "[ . 1 . 2]" 1
267 1 27 LYS QE 1 28 ARG H . . 5.500 5.655 4.948 6.467 0.967 2 5 "[ +-*. *1 . * 2]" 1
268 1 27 LYS QG 1 28 ARG H . . 3.840 3.526 2.913 4.318 0.478 20 0 "[ . 1 . 2]" 1
269 1 27 LYS HG2 1 28 ARG H . . 4.540 4.102 3.174 5.284 0.744 2 3 "[ + . 1 * -. 2]" 1
270 1 27 LYS HG3 1 28 ARG H . . 4.540 3.960 3.119 5.264 0.724 20 1 "[ . 1 . +]" 1
271 1 28 ARG H 1 28 ARG HB2 . . 4.150 3.600 2.883 3.785 . 0 0 "[ . 1 . 2]" 1
272 1 28 ARG H 1 28 ARG QB . . 3.390 2.806 2.313 2.993 . 0 0 "[ . 1 . 2]" 1
273 1 28 ARG H 1 28 ARG HB3 . . 4.150 2.930 2.405 3.136 . 0 0 "[ . 1 . 2]" 1
274 1 28 ARG H 1 28 ARG QD . . 5.500 4.153 3.411 5.042 . 0 0 "[ . 1 . 2]" 1
275 1 28 ARG H 1 28 ARG QG . . 5.110 2.388 1.847 4.000 . 0 0 "[ . 1 . 2]" 1
276 1 28 ARG HA 1 29 ASN H . . 3.020 2.129 2.083 2.182 . 0 0 "[ . 1 . 2]" 1
277 1 28 ARG QB 1 29 ASN H . . 4.040 3.144 2.866 3.710 . 0 0 "[ . 1 . 2]" 1
278 1 28 ARG HB2 1 28 ARG HE . . 4.150 2.738 1.975 4.441 0.291 15 0 "[ . 1 . 2]" 1
279 1 28 ARG HB2 1 29 ASN H . . 4.690 3.293 2.933 4.171 . 0 0 "[ . 1 . 2]" 1
280 1 28 ARG HB3 1 28 ARG HE . . 4.150 2.863 1.884 4.851 0.701 15 1 "[ . 1 + 2]" 1
281 1 28 ARG HB3 1 29 ASN H . . 4.690 4.098 4.014 4.181 . 0 0 "[ . 1 . 2]" 1
282 1 28 ARG QG 1 29 ASN H . . 4.120 3.924 2.539 4.553 0.433 12 0 "[ . 1 . 2]" 1
283 1 29 ASN H 1 29 ASN HA . . 2.830 2.279 2.249 2.288 . 0 0 "[ . 1 . 2]" 1
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