Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
610127 | 2n8c RC | 25845 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n8c
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 204
_Distance_constraint_stats_list.Viol_count 677
_Distance_constraint_stats_list.Viol_total 6426.260
_Distance_constraint_stats_list.Viol_max 2.132
_Distance_constraint_stats_list.Viol_rms 0.2666
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0788
_Distance_constraint_stats_list.Viol_average_violations_only 0.4746
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 CYS 0.219 0.219 13 0 "[ . 1 . 2]"
1 4 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 LEU 0.158 0.156 18 0 "[ . 1 . 2]"
1 6 ASN 0.137 0.086 4 0 "[ . 1 . 2]"
1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ASP 5.387 0.376 14 0 "[ . 1 . 2]"
1 11 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 GLY 10.246 0.719 17 13 "[ * *. *-***** * +* *]"
1 13 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 LEU 15.737 0.719 17 14 "[ * *. *-******* +* *]"
1 15 LEU 51.091 1.987 12 15 "[ ***.* ****+*-* ** *]"
1 16 PHE 96.385 2.132 13 20 [**********-*+*******]
1 17 ARG 10.566 0.781 14 3 "[ . 1 +.-* 2]"
1 18 CYS 68.655 1.881 17 20 [**-*************+***]
1 19 ARG 11.258 0.749 8 9 "[ *-*. + 1* *.** *2]"
1 20 ARG 17.358 0.617 16 7 "[ * .**- 1 * .+ * 2]"
1 21 ASP 21.182 1.790 4 7 "[ * +. * 1 -*.** 2]"
1 22 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ASP 12.675 0.527 16 1 "[ . 1 .+ 2]"
1 24 CYS 18.358 1.790 4 8 "[ * +. * 1 -*.** *]"
1 25 PRO 30.985 1.730 9 20 [********+****-******]
1 26 GLY 0.377 0.219 13 0 "[ . 1 . 2]"
1 27 ALA 30.849 1.730 9 20 [********+****-******]
1 28 CYS 9.710 0.600 16 2 "[ . 1 .+ -]"
1 29 ILE 29.961 0.584 14 14 "[** *** 1-**+.*****]"
1 30 CYS 21.903 0.584 14 14 "[** *** 1-**+.*****]"
1 31 ARG 11.689 0.681 16 7 "[ -**.* * 1 * .+ 2]"
1 32 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 TYR 59.318 1.987 12 16 "[ ***.* ****+*-**** *]"
1 36 CYS 90.049 2.132 13 20 [*-**********+*******]
1 37 GLY 18.373 0.684 12 5 "[* . 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 2 GLY HA3 1 3 CYS H . . 5.500 2.351 2.137 2.700 . 0 0 "[ . 1 . 2]" 1
2 1 3 CYS H 1 26 GLY HA3 . . 5.500 4.912 4.050 5.719 0.219 13 0 "[ . 1 . 2]" 1
3 1 3 CYS HA 1 4 ILE H . . 5.020 2.574 2.154 2.828 . 0 0 "[ . 1 . 2]" 1
4 1 5 LEU H 1 26 GLY HA2 . . 5.500 4.793 3.309 5.656 0.156 18 0 "[ . 1 . 2]" 1
5 1 5 LEU H 1 26 GLY HA3 . . 5.500 4.513 3.456 5.347 . 0 0 "[ . 1 . 2]" 1
6 1 5 LEU HA 1 26 GLY HA2 . . 5.500 5.093 4.303 5.457 . 0 0 "[ . 1 . 2]" 1
7 1 6 ASN HA 1 7 GLY H . . 5.500 2.575 2.165 3.192 . 0 0 "[ . 1 . 2]" 1
8 1 6 ASN HA 1 25 PRO HB3 . . 4.520 4.259 4.075 4.606 0.086 4 0 "[ . 1 . 2]" 1
9 1 10 ASP H 1 15 LEU HA . . 5.090 4.151 3.817 4.921 . 0 0 "[ . 1 . 2]" 1
10 1 10 ASP H 1 35 TYR QD . . 5.500 5.038 4.788 5.350 . 0 0 "[ . 1 . 2]" 1
11 1 10 ASP H 1 35 TYR QE . . 5.500 2.800 2.468 3.244 . 0 0 "[ . 1 . 2]" 1
12 1 10 ASP H 1 36 CYS H . . 5.300 5.569 5.394 5.676 0.376 14 0 "[ . 1 . 2]" 1
13 1 11 LEU H 1 12 GLY QA . . 5.500 4.282 4.191 4.399 . 0 0 "[ . 1 . 2]" 1
14 1 11 LEU HA 1 12 GLY H . . 5.140 3.548 3.520 3.569 . 0 0 "[ . 1 . 2]" 1
15 1 12 GLY H 1 14 LEU H . . 5.500 3.477 3.269 3.751 . 0 0 "[ . 1 . 2]" 1
16 1 12 GLY H 1 15 LEU H . . 5.500 4.003 3.787 4.355 . 0 0 "[ . 1 . 2]" 1
17 1 12 GLY QA 1 14 LEU QD . . 4.700 5.212 5.108 5.419 0.719 17 13 "[ * *. *-***** * +* *]" 1
18 1 13 THR HA 1 16 PHE H . . 5.500 4.447 4.300 4.667 . 0 0 "[ . 1 . 2]" 1
19 1 14 LEU HA 1 15 LEU H . . 5.410 3.380 3.317 3.420 . 0 0 "[ . 1 . 2]" 1
20 1 14 LEU HA 1 15 LEU HA . . 5.070 4.950 4.934 4.964 . 0 0 "[ . 1 . 2]" 1
21 1 14 LEU HA 1 15 LEU QD . . 5.430 4.959 3.842 5.906 0.476 19 0 "[ . 1 . 2]" 1
22 1 14 LEU HA 1 35 TYR QD . . 4.800 4.526 4.446 4.596 . 0 0 "[ . 1 . 2]" 1
23 1 14 LEU HA 1 35 TYR QE . . 4.900 4.881 4.653 5.055 0.155 9 0 "[ . 1 . 2]" 1
24 1 14 LEU QD 1 16 PHE HA . . 5.170 4.081 3.836 4.644 . 0 0 "[ . 1 . 2]" 1
25 1 14 LEU QD 1 19 ARG HD2 . . 4.770 3.750 3.101 4.555 . 0 0 "[ . 1 . 2]" 1
26 1 14 LEU QD 1 35 TYR QD . . 5.050 2.800 2.666 3.005 . 0 0 "[ . 1 . 2]" 1
27 1 14 LEU QD 1 35 TYR QE . . 5.170 1.987 1.901 2.133 . 0 0 "[ . 1 . 2]" 1
28 1 14 LEU QD 1 36 CYS H . . 5.260 2.419 2.197 2.895 . 0 0 "[ . 1 . 2]" 1
29 1 14 LEU QD 1 36 CYS HA . . 4.960 3.715 3.427 4.428 . 0 0 "[ . 1 . 2]" 1
30 1 14 LEU QD 1 36 CYS HB2 . . 4.240 2.034 1.717 3.553 . 0 0 "[ . 1 . 2]" 1
31 1 14 LEU QD 1 36 CYS HB3 . . 4.080 2.457 1.904 3.371 . 0 0 "[ . 1 . 2]" 1
32 1 14 LEU QD 1 37 GLY H . . 5.110 5.116 4.822 5.737 0.627 17 2 "[ . 1 -. + 2]" 1
33 1 15 LEU HA 1 16 PHE H . . 5.500 3.497 3.477 3.517 . 0 0 "[ . 1 . 2]" 1
34 1 15 LEU HA 1 35 TYR QE . . 4.500 2.628 2.443 2.784 . 0 0 "[ . 1 . 2]" 1
35 1 15 LEU HA 1 36 CYS H . . 5.500 5.880 5.806 5.963 0.463 11 0 "[ . 1 . 2]" 1
36 1 15 LEU QB 1 35 TYR QD . . 4.390 4.714 4.498 4.793 0.403 20 0 "[ . 1 . 2]" 1
37 1 15 LEU QB 1 35 TYR QE . . 4.240 4.495 4.257 4.783 0.543 13 2 "[ . 1 +-. 2]" 1
38 1 15 LEU HG 1 35 TYR QD . . 4.450 5.049 4.657 6.437 1.987 12 7 "[ * .- *1 +*** 2]" 1
39 1 15 LEU HG 1 35 TYR QE . . 4.370 5.196 4.373 6.090 1.720 12 13 "[ ***.* ****+ * -* *]" 1
40 1 16 PHE H 1 18 CYS HA . . 5.500 4.726 4.665 4.955 . 0 0 "[ . 1 . 2]" 1
41 1 16 PHE H 1 18 CYS QB . . 3.870 5.476 5.343 5.751 1.881 17 20 [***************-+***] 1
42 1 16 PHE H 1 19 ARG HD2 . . 5.440 5.061 4.984 5.263 . 0 0 "[ . 1 . 2]" 1
43 1 16 PHE HA 1 17 ARG QB . . 4.510 4.494 4.481 4.505 . 0 0 "[ . 1 . 2]" 1
44 1 16 PHE HA 1 35 TYR QB . . 3.620 1.909 1.864 1.947 . 0 0 "[ . 1 . 2]" 1
45 1 16 PHE QB 1 35 TYR QB . . 3.440 3.468 3.414 3.509 0.069 13 0 "[ . 1 . 2]" 1
46 1 16 PHE QB 1 36 CYS H . . 5.060 6.117 6.053 6.195 1.135 16 20 [**********-****+****] 1
47 1 16 PHE QD 1 34 GLY HA3 . . 5.500 4.641 4.032 5.011 . 0 0 "[ . 1 . 2]" 1
48 1 16 PHE QD 1 36 CYS H . . 5.300 5.322 5.212 5.463 0.163 17 0 "[ . 1 . 2]" 1
49 1 16 PHE QD 1 36 CYS HA . . 5.500 7.590 7.539 7.632 2.132 13 20 [*****-******+*******] 1
50 1 17 ARG H 1 18 CYS H . . 4.710 2.808 2.758 2.832 . 0 0 "[ . 1 . 2]" 1
51 1 17 ARG HA 1 18 CYS H . . 3.030 2.965 2.936 3.007 . 0 0 "[ . 1 . 2]" 1
52 1 17 ARG HA 1 18 CYS HA . . 5.230 4.958 4.932 4.989 . 0 0 "[ . 1 . 2]" 1
53 1 17 ARG HA 1 35 TYR H . . 5.090 4.564 4.409 4.660 . 0 0 "[ . 1 . 2]" 1
54 1 17 ARG HA 1 35 TYR HA . . 3.670 4.149 4.000 4.451 0.781 14 3 "[ . 1 +.-* 2]" 1
55 1 17 ARG QB 1 18 CYS H . . 3.860 3.772 3.732 3.797 . 0 0 "[ . 1 . 2]" 1
56 1 17 ARG HG2 1 18 CYS H . . 4.510 4.559 4.533 4.646 0.136 20 0 "[ . 1 . 2]" 1
57 1 18 CYS H 1 19 ARG H . . 5.500 4.308 4.178 4.416 . 0 0 "[ . 1 . 2]" 1
58 1 18 CYS H 1 34 GLY HA2 . . 4.740 4.324 4.054 4.478 . 0 0 "[ . 1 . 2]" 1
59 1 18 CYS H 1 34 GLY HA3 . . 5.290 5.094 4.884 5.234 . 0 0 "[ . 1 . 2]" 1
60 1 18 CYS H 1 35 TYR H . . 5.500 3.861 3.688 3.952 . 0 0 "[ . 1 . 2]" 1
61 1 18 CYS H 1 35 TYR HA . . 4.150 1.836 1.782 1.942 . 0 0 "[ . 1 . 2]" 1
62 1 18 CYS H 1 35 TYR QB . . 4.780 3.374 3.199 3.658 . 0 0 "[ . 1 . 2]" 1
63 1 18 CYS H 1 35 TYR QD . . 4.630 3.649 3.534 3.777 . 0 0 "[ . 1 . 2]" 1
64 1 18 CYS H 1 35 TYR QE . . 5.500 5.678 5.606 5.756 0.256 11 0 "[ . 1 . 2]" 1
65 1 18 CYS H 1 36 CYS H . . 4.860 3.742 3.595 3.913 . 0 0 "[ . 1 . 2]" 1
66 1 18 CYS HA 1 19 ARG H . . 5.290 2.149 2.139 2.170 . 0 0 "[ . 1 . 2]" 1
67 1 18 CYS HA 1 19 ARG HA . . 4.870 4.407 4.378 4.441 . 0 0 "[ . 1 . 2]" 1
68 1 18 CYS HA 1 19 ARG HB3 . . 4.920 5.352 5.042 5.669 0.749 8 9 "[ *-*. + 1* *.** *2]" 1
69 1 18 CYS HA 1 19 ARG HG2 . . 4.890 3.830 3.485 5.504 0.614 8 3 "[ . + 1 .* -2]" 1
70 1 18 CYS HA 1 23 ASP H . . 5.500 5.892 5.705 6.027 0.527 16 1 "[ . 1 .+ 2]" 1
71 1 18 CYS QB 1 19 ARG H . . 5.360 3.433 3.294 3.576 . 0 0 "[ . 1 . 2]" 1
72 1 18 CYS QB 1 20 ARG H . . 4.770 2.712 2.627 2.784 . 0 0 "[ . 1 . 2]" 1
73 1 18 CYS QB 1 20 ARG HA . . 3.680 4.166 4.096 4.297 0.617 16 7 "[ * .**- 1 * .+ * 2]" 1
74 1 18 CYS QB 1 23 ASP H . . 4.570 4.768 4.536 4.851 0.281 13 0 "[ . 1 . 2]" 1
75 1 18 CYS QB 1 30 CYS H . . 5.500 4.220 4.121 4.320 . 0 0 "[ . 1 . 2]" 1
76 1 18 CYS QB 1 35 TYR QD . . 5.200 3.878 3.707 4.017 . 0 0 "[ . 1 . 2]" 1
77 1 18 CYS QB 1 36 CYS H . . 4.210 2.276 2.188 2.376 . 0 0 "[ . 1 . 2]" 1
78 1 19 ARG H 1 20 ARG H . . 5.500 2.583 2.463 2.680 . 0 0 "[ . 1 . 2]" 1
79 1 19 ARG H 1 23 ASP H . . 5.500 5.422 5.062 5.682 0.182 7 0 "[ . 1 . 2]" 1
80 1 19 ARG HA 1 20 ARG H . . 5.100 3.388 3.337 3.436 . 0 0 "[ . 1 . 2]" 1
81 1 19 ARG HB2 1 20 ARG H . . 5.200 3.542 3.176 3.868 . 0 0 "[ . 1 . 2]" 1
82 1 20 ARG H 1 23 ASP H . . 4.860 3.835 3.662 4.036 . 0 0 "[ . 1 . 2]" 1
83 1 20 ARG H 1 23 ASP HB2 . . 4.950 4.151 3.434 4.931 . 0 0 "[ . 1 . 2]" 1
84 1 20 ARG H 1 30 CYS HA . . 5.100 5.481 5.411 5.554 0.454 10 0 "[ . 1 . 2]" 1
85 1 20 ARG HA 1 21 ASP H . . 4.670 2.285 2.216 2.391 . 0 0 "[ . 1 . 2]" 1
86 1 20 ARG HA 1 21 ASP HA . . 4.510 4.300 4.293 4.313 . 0 0 "[ . 1 . 2]" 1
87 1 20 ARG HA 1 22 SER H . . 5.500 3.950 3.847 4.267 . 0 0 "[ . 1 . 2]" 1
88 1 20 ARG HA 1 23 ASP H . . 5.500 4.769 4.678 4.829 . 0 0 "[ . 1 . 2]" 1
89 1 20 ARG HA 1 30 CYS H . . 5.500 5.289 5.150 5.450 . 0 0 "[ . 1 . 2]" 1
90 1 20 ARG HA 1 30 CYS QB . . 3.650 2.999 2.844 3.168 . 0 0 "[ . 1 . 2]" 1
91 1 20 ARG HB2 1 21 ASP H . . 5.390 3.706 2.471 3.984 . 0 0 "[ . 1 . 2]" 1
92 1 20 ARG HB2 1 22 SER H . . 5.500 3.935 2.466 4.393 . 0 0 "[ . 1 . 2]" 1
93 1 20 ARG HB2 1 23 ASP H . . 5.500 5.040 4.250 5.321 . 0 0 "[ . 1 . 2]" 1
94 1 20 ARG HB3 1 21 ASP H . . 5.340 3.888 3.586 4.070 . 0 0 "[ . 1 . 2]" 1
95 1 20 ARG HB3 1 22 SER H . . 5.500 3.286 2.804 4.320 . 0 0 "[ . 1 . 2]" 1
96 1 20 ARG HB3 1 23 ASP H . . 5.390 3.905 3.402 5.343 . 0 0 "[ . 1 . 2]" 1
97 1 20 ARG HG2 1 23 ASP H . . 5.500 4.060 3.337 5.515 0.015 11 0 "[ . 1 . 2]" 1
98 1 20 ARG HG3 1 21 ASP H . . 5.500 2.305 1.850 4.439 . 0 0 "[ . 1 . 2]" 1
99 1 20 ARG HG3 1 22 SER H . . 5.500 2.544 1.903 3.280 . 0 0 "[ . 1 . 2]" 1
100 1 20 ARG HG3 1 23 ASP H . . 5.180 4.414 2.941 5.103 . 0 0 "[ . 1 . 2]" 1
101 1 21 ASP H 1 22 SER H . . 4.780 2.799 2.766 2.852 . 0 0 "[ . 1 . 2]" 1
102 1 21 ASP H 1 23 ASP H . . 5.500 4.400 4.241 4.555 . 0 0 "[ . 1 . 2]" 1
103 1 21 ASP H 1 24 CYS QB . . 5.500 5.831 5.076 7.290 1.790 4 7 "[ * +. - 1 **.** 2]" 1
104 1 21 ASP H 1 29 ILE HA . . 5.500 5.832 5.611 5.977 0.477 1 0 "[ . 1 . 2]" 1
105 1 21 ASP H 1 30 CYS H . . 5.500 3.929 3.738 4.085 . 0 0 "[ . 1 . 2]" 1
106 1 21 ASP H 1 30 CYS QB . . 5.500 2.461 2.350 2.820 . 0 0 "[ . 1 . 2]" 1
107 1 21 ASP HA 1 22 SER H . . 5.500 3.462 3.439 3.522 . 0 0 "[ . 1 . 2]" 1
108 1 21 ASP HA 1 23 ASP H . . 5.500 3.742 3.625 3.953 . 0 0 "[ . 1 . 2]" 1
109 1 21 ASP HA 1 24 CYS QB . . 3.330 3.372 2.649 4.857 1.527 4 5 "[ +. 1 -*.** 2]" 1
110 1 21 ASP HA 1 29 ILE HA . . 4.000 3.297 3.145 3.420 . 0 0 "[ . 1 . 2]" 1
111 1 21 ASP HA 1 29 ILE HB . . 4.620 3.902 3.275 4.489 . 0 0 "[ . 1 . 2]" 1
112 1 21 ASP HA 1 30 CYS H . . 4.250 1.941 1.772 2.122 . 0 0 "[ . 1 . 2]" 1
113 1 21 ASP HA 1 30 CYS QB . . 3.930 2.251 2.149 2.368 . 0 0 "[ . 1 . 2]" 1
114 1 22 SER H 1 23 ASP H . . 5.500 2.707 2.628 2.795 . 0 0 "[ . 1 . 2]" 1
115 1 22 SER HA 1 23 ASP H . . 4.890 3.478 3.437 3.519 . 0 0 "[ . 1 . 2]" 1
116 1 22 SER QB 1 23 ASP H . . 5.500 2.962 2.747 3.550 . 0 0 "[ . 1 . 2]" 1
117 1 23 ASP H 1 24 CYS H . . 5.460 2.623 2.554 2.964 . 0 0 "[ . 1 . 2]" 1
118 1 23 ASP H 1 30 CYS QB . . 5.500 4.292 4.124 4.421 . 0 0 "[ . 1 . 2]" 1
119 1 24 CYS QB 1 28 CYS HA . . 4.550 4.658 4.107 5.150 0.600 16 2 "[ . 1 .+ -]" 1
120 1 24 CYS QB 1 29 ILE HA . . 4.060 2.453 2.001 3.628 . 0 0 "[ . 1 . 2]" 1
121 1 25 PRO HA 1 27 ALA H . . 5.250 6.792 6.339 6.980 1.730 9 20 [********+****-******] 1
122 1 27 ALA HA 1 28 CYS H . . 4.900 3.543 3.476 3.572 . 0 0 "[ . 1 . 2]" 1
123 1 28 CYS HA 1 29 ILE H . . 4.140 2.328 2.152 2.450 . 0 0 "[ . 1 . 2]" 1
124 1 28 CYS HA 1 29 ILE HA . . 5.200 4.487 4.403 4.536 . 0 0 "[ . 1 . 2]" 1
125 1 28 CYS HA 1 29 ILE HB . . 5.440 5.633 5.616 5.678 0.238 6 0 "[ . 1 . 2]" 1
126 1 28 CYS HA 1 29 ILE HG12 . . 5.360 3.466 3.319 3.715 . 0 0 "[ . 1 . 2]" 1
127 1 28 CYS HA 1 29 ILE HG13 . . 4.800 4.725 4.633 4.778 . 0 0 "[ . 1 . 2]" 1
128 1 28 CYS HA 1 37 GLY H . . 5.500 5.525 5.132 5.646 0.146 14 0 "[ . 1 . 2]" 1
129 1 28 CYS HB2 1 29 ILE H . . 5.130 2.673 2.324 3.373 . 0 0 "[ . 1 . 2]" 1
130 1 28 CYS HB2 1 37 GLY H . . 4.710 4.538 4.124 4.881 0.171 6 0 "[ . 1 . 2]" 1
131 1 28 CYS HB3 1 29 ILE H . . 5.260 3.694 3.520 3.938 . 0 0 "[ . 1 . 2]" 1
132 1 29 ILE H 1 30 CYS H . . 5.500 4.379 4.342 4.448 . 0 0 "[ . 1 . 2]" 1
133 1 29 ILE H 1 37 GLY H . . 4.950 3.725 3.625 3.962 . 0 0 "[ . 1 . 2]" 1
134 1 29 ILE HA 1 30 CYS H . . 3.820 2.337 2.222 2.440 . 0 0 "[ . 1 . 2]" 1
135 1 29 ILE HA 1 30 CYS HA . . 4.670 4.319 4.309 4.336 . 0 0 "[ . 1 . 2]" 1
136 1 29 ILE HA 1 30 CYS QB . . 3.640 4.150 4.089 4.224 0.584 14 14 "[** *** 1-**+.*****]" 1
137 1 29 ILE HA 1 36 CYS HA . . 4.750 3.821 3.636 4.015 . 0 0 "[ . 1 . 2]" 1
138 1 29 ILE HB 1 30 CYS H . . 3.690 2.548 2.290 2.892 . 0 0 "[ . 1 . 2]" 1
139 1 29 ILE HB 1 37 GLY H . . 5.500 5.821 5.759 5.924 0.424 16 0 "[ . 1 . 2]" 1
140 1 29 ILE HG12 1 30 CYS H . . 5.500 4.878 4.716 5.071 . 0 0 "[ . 1 . 2]" 1
141 1 29 ILE HG12 1 37 GLY H . . 5.500 5.378 5.180 5.608 0.108 14 0 "[ . 1 . 2]" 1
142 1 29 ILE HG13 1 30 CYS H . . 3.890 4.017 3.885 4.129 0.239 9 0 "[ . 1 . 2]" 1
143 1 29 ILE HG13 1 30 CYS HA . . 5.350 4.739 4.552 4.901 . 0 0 "[ . 1 . 2]" 1
144 1 30 CYS H 1 31 ARG H . . 5.500 4.430 4.336 4.516 . 0 0 "[ . 1 . 2]" 1
145 1 30 CYS H 1 31 ARG QD . . 5.500 5.299 4.743 5.683 0.183 7 0 "[ . 1 . 2]" 1
146 1 30 CYS H 1 36 CYS HA . . 5.350 3.431 3.258 3.554 . 0 0 "[ . 1 . 2]" 1
147 1 30 CYS H 1 37 GLY H . . 5.500 5.054 4.964 5.172 . 0 0 "[ . 1 . 2]" 1
148 1 30 CYS HA 1 31 ARG H . . 3.320 2.144 2.139 2.161 . 0 0 "[ . 1 . 2]" 1
149 1 30 CYS HA 1 35 TYR H . . 5.500 4.105 3.972 4.302 . 0 0 "[ . 1 . 2]" 1
150 1 30 CYS HA 1 36 CYS H . . 5.500 3.921 3.794 4.009 . 0 0 "[ . 1 . 2]" 1
151 1 30 CYS HA 1 36 CYS HA . . 3.250 1.891 1.825 1.953 . 0 0 "[ . 1 . 2]" 1
152 1 30 CYS HA 1 37 GLY H . . 4.680 3.159 3.085 3.249 . 0 0 "[ . 1 . 2]" 1
153 1 30 CYS QB 1 31 ARG H . . 4.530 3.853 3.768 3.929 . 0 0 "[ . 1 . 2]" 1
154 1 30 CYS QB 1 36 CYS H . . 4.750 4.536 4.386 4.658 . 0 0 "[ . 1 . 2]" 1
155 1 30 CYS QB 1 36 CYS HA . . 4.830 3.267 3.182 3.345 . 0 0 "[ . 1 . 2]" 1
156 1 30 CYS QB 1 37 GLY H . . 5.500 5.033 4.969 5.115 . 0 0 "[ . 1 . 2]" 1
157 1 31 ARG H 1 32 GLY H . . 5.130 4.442 4.414 4.465 . 0 0 "[ . 1 . 2]" 1
158 1 31 ARG H 1 34 GLY H . . 5.330 4.091 3.952 4.176 . 0 0 "[ . 1 . 2]" 1
159 1 31 ARG H 1 35 TYR H . . 5.460 3.180 3.017 3.301 . 0 0 "[ . 1 . 2]" 1
160 1 31 ARG H 1 36 CYS H . . 5.500 5.004 4.968 5.052 . 0 0 "[ . 1 . 2]" 1
161 1 31 ARG H 1 36 CYS HA . . 3.940 3.379 3.304 3.498 . 0 0 "[ . 1 . 2]" 1
162 1 31 ARG H 1 36 CYS HB2 . . 5.500 5.760 5.462 6.181 0.681 16 7 "[ -**.* * 1 * .+ 2]" 1
163 1 31 ARG H 1 37 GLY H . . 5.000 2.953 2.765 3.134 . 0 0 "[ . 1 . 2]" 1
164 1 31 ARG H 1 37 GLY HA3 . . 5.500 4.761 4.537 5.001 . 0 0 "[ . 1 . 2]" 1
165 1 31 ARG HA 1 32 GLY H . . 4.940 2.554 2.516 2.581 . 0 0 "[ . 1 . 2]" 1
166 1 31 ARG HA 1 35 TYR H . . 5.500 5.427 5.378 5.484 . 0 0 "[ . 1 . 2]" 1
167 1 31 ARG QB 1 32 GLY H . . 5.300 2.256 2.105 2.396 . 0 0 "[ . 1 . 2]" 1
168 1 31 ARG QB 1 35 TYR H . . 4.850 4.943 4.744 5.201 0.351 16 0 "[ . 1 . 2]" 1
169 1 31 ARG QB 1 37 GLY H . . 4.700 4.355 4.195 4.489 . 0 0 "[ . 1 . 2]" 1
170 1 31 ARG QD 1 32 GLY H . . 5.500 4.427 4.107 4.801 . 0 0 "[ . 1 . 2]" 1
171 1 31 ARG QD 1 34 GLY H . . 5.500 4.279 3.979 4.563 . 0 0 "[ . 1 . 2]" 1
172 1 31 ARG QD 1 35 TYR H . . 4.420 3.758 3.690 3.855 . 0 0 "[ . 1 . 2]" 1
173 1 31 ARG QD 1 35 TYR HA . . 5.170 5.258 5.068 5.410 0.240 10 0 "[ . 1 . 2]" 1
174 1 31 ARG QD 1 36 CYS HA . . 4.720 3.612 3.169 3.908 . 0 0 "[ . 1 . 2]" 1
175 1 31 ARG QD 1 37 GLY HA2 . . 4.290 3.373 3.063 3.574 . 0 0 "[ . 1 . 2]" 1
176 1 31 ARG QD 1 37 GLY HA3 . . 4.440 1.961 1.818 2.197 . 0 0 "[ . 1 . 2]" 1
177 1 32 GLY H 1 33 ASN H . . 5.340 2.733 2.725 2.738 . 0 0 "[ . 1 . 2]" 1
178 1 32 GLY H 1 34 GLY H . . 5.500 4.412 4.394 4.438 . 0 0 "[ . 1 . 2]" 1
179 1 32 GLY HA2 1 33 ASN HA . . 5.330 4.867 4.825 4.891 . 0 0 "[ . 1 . 2]" 1
180 1 32 GLY HA3 1 33 ASN HA . . 4.650 4.424 4.416 4.435 . 0 0 "[ . 1 . 2]" 1
181 1 33 ASN H 1 34 GLY H . . 4.580 2.737 2.706 2.764 . 0 0 "[ . 1 . 2]" 1
182 1 33 ASN HA 1 34 GLY H . . 5.440 3.387 3.319 3.430 . 0 0 "[ . 1 . 2]" 1
183 1 33 ASN HA 1 35 TYR H . . 5.500 5.022 4.999 5.053 . 0 0 "[ . 1 . 2]" 1
184 1 33 ASN HB2 1 34 GLY H . . 5.500 4.411 4.348 4.501 . 0 0 "[ . 1 . 2]" 1
185 1 33 ASN HD22 1 37 GLY HA2 . . 5.500 5.056 4.597 5.246 . 0 0 "[ . 1 . 2]" 1
186 1 33 ASN HD22 1 37 GLY HA3 . . 5.500 4.572 4.408 5.089 . 0 0 "[ . 1 . 2]" 1
187 1 34 GLY H 1 35 TYR H . . 4.570 2.337 2.255 2.513 . 0 0 "[ . 1 . 2]" 1
188 1 34 GLY H 1 35 TYR QB . . 5.500 4.560 4.519 4.626 . 0 0 "[ . 1 . 2]" 1
189 1 34 GLY HA2 1 35 TYR H . . 4.500 2.908 2.846 2.925 . 0 0 "[ . 1 . 2]" 1
190 1 34 GLY HA2 1 35 TYR HA . . 5.460 4.369 4.351 4.375 . 0 0 "[ . 1 . 2]" 1
191 1 34 GLY HA3 1 35 TYR H . . 4.590 3.511 3.505 3.532 . 0 0 "[ . 1 . 2]" 1
192 1 34 GLY HA3 1 35 TYR HA . . 5.500 4.856 4.835 4.863 . 0 0 "[ . 1 . 2]" 1
193 1 35 TYR H 1 36 CYS H . . 5.500 4.315 4.300 4.325 . 0 0 "[ . 1 . 2]" 1
194 1 35 TYR HA 1 36 CYS H . . 3.590 2.409 2.375 2.435 . 0 0 "[ . 1 . 2]" 1
195 1 35 TYR QB 1 36 CYS H . . 4.140 3.274 3.247 3.330 . 0 0 "[ . 1 . 2]" 1
196 1 35 TYR QD 1 36 CYS H . . 4.310 2.700 2.610 2.730 . 0 0 "[ . 1 . 2]" 1
197 1 35 TYR QE 1 36 CYS H . . 5.500 3.526 3.482 3.551 . 0 0 "[ . 1 . 2]" 1
198 1 36 CYS H 1 37 GLY H . . 5.500 3.867 3.773 3.938 . 0 0 "[ . 1 . 2]" 1
199 1 36 CYS HA 1 37 GLY H . . 3.360 2.414 2.370 2.469 . 0 0 "[ . 1 . 2]" 1
200 1 36 CYS HA 1 37 GLY HA2 . . 4.810 4.534 4.490 4.611 . 0 0 "[ . 1 . 2]" 1
201 1 36 CYS HA 1 37 GLY HA3 . . 5.480 4.597 4.504 4.650 . 0 0 "[ . 1 . 2]" 1
202 1 36 CYS HB2 1 37 GLY H . . 4.690 4.582 4.310 4.644 . 0 0 "[ . 1 . 2]" 1
203 1 36 CYS HB2 1 37 GLY HA2 . . 5.500 5.705 5.160 6.184 0.684 12 3 "[* . 1 + . - 2]" 1
204 1 36 CYS HB3 1 37 GLY H . . 4.290 4.425 4.252 4.660 0.370 17 0 "[ . 1 . 2]" 1
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