Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
610116 | 2n8b RC | 25844 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n8b
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 705
_Distance_constraint_stats_list.Viol_total 6931.206
_Distance_constraint_stats_list.Viol_max 2.392
_Distance_constraint_stats_list.Viol_rms 0.2825
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0849
_Distance_constraint_stats_list.Viol_average_violations_only 0.4916
_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 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 CYS 0.279 0.279 10 0 "[ . 1 . 2]"
1 3 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 LEU 0.227 0.227 20 0 "[ . 1 . 2]"
1 5 ASN 0.278 0.135 19 0 "[ . 1 . 2]"
1 6 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ASP 10.613 0.857 8 4 "[- . *+ * . 2]"
1 10 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 GLY 16.400 1.222 7 20 [**-***+*************]
1 12 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 LEU 29.413 1.222 7 20 [******+****-********]
1 14 LEU 50.751 1.052 3 15 "[-*+** ** * * ******]"
1 15 PHE 99.906 2.124 13 20 [******-*****+*******]
1 16 ARG 14.649 0.904 2 14 "[*+ ***** ***- ** * 2]"
1 17 CYS 59.674 1.978 5 20 [****+*********-*****]
1 18 ARG 1.528 0.627 15 1 "[ . 1 + 2]"
1 19 ARG 16.755 0.551 5 3 "[ + 1 - *2]"
1 20 ASP 41.124 2.392 18 13 "[-* *** *** * *.* +*2]"
1 21 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ASP 10.917 0.571 7 1 "[ . + 1 . 2]"
1 23 CYS 35.655 2.392 18 13 "[-* *** * * * *.**+*2]"
1 24 PRO 31.366 1.665 13 20 [************+***-***]
1 25 GLY 0.505 0.279 10 0 "[ . 1 . 2]"
1 26 ALA 31.088 1.665 13 20 [************+***-***]
1 27 CYS 8.675 0.930 17 1 "[ . 1 . + 2]"
1 28 ILE 32.606 0.582 2 16 "[ +*******1** ****-*]"
1 29 CYS 21.587 0.582 2 16 "[ +*******1** ****-*]"
1 30 ARG 12.976 0.774 16 7 "[* . * * *-*+ 2]"
1 31 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 TYR 52.973 1.052 3 17 "[**+***** ***- *****2]"
1 35 CYS 92.539 2.124 13 20 [************+-******]
1 36 GLY 20.637 0.675 7 8 "[ **** + 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 HA3 1 2 CYS H . . 5.500 2.932 2.242 3.569 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS H 1 25 GLY HA3 . . 5.500 4.790 2.947 5.779 0.279 10 0 "[ . 1 . 2]" 1
3 1 2 CYS HA 1 3 ILE H . . 5.020 2.613 2.174 2.975 . 0 0 "[ . 1 . 2]" 1
4 1 4 LEU H 1 25 GLY HA2 . . 5.500 4.895 2.853 5.435 . 0 0 "[ . 1 . 2]" 1
5 1 4 LEU H 1 25 GLY HA3 . . 5.500 4.555 3.375 5.727 0.227 20 0 "[ . 1 . 2]" 1
6 1 4 LEU HA 1 25 GLY HA2 . . 5.500 5.257 4.775 5.430 . 0 0 "[ . 1 . 2]" 1
7 1 5 ASN HA 1 6 GLY H . . 5.500 2.613 2.291 2.892 . 0 0 "[ . 1 . 2]" 1
8 1 5 ASN HA 1 24 PRO HB3 . . 4.520 4.335 4.118 4.655 0.135 19 0 "[ . 1 . 2]" 1
9 1 9 ASP H 1 14 LEU HA . . 5.090 5.085 4.177 5.947 0.857 8 4 "[- . *+ * . 2]" 1
10 1 9 ASP H 1 34 TYR QD . . 5.500 5.419 4.990 6.040 0.540 8 1 "[ . + 1 . 2]" 1
11 1 9 ASP H 1 34 TYR QE . . 5.500 3.381 2.794 4.263 . 0 0 "[ . 1 . 2]" 1
12 1 9 ASP H 1 35 CYS H . . 5.300 5.579 5.403 5.781 0.481 8 0 "[ . 1 . 2]" 1
13 1 10 LEU H 1 11 GLY QA . . 5.500 4.996 4.915 5.118 . 0 0 "[ . 1 . 2]" 1
14 1 10 LEU HA 1 11 GLY H . . 5.140 2.564 2.148 2.698 . 0 0 "[ . 1 . 2]" 1
15 1 11 GLY H 1 13 LEU H . . 5.500 4.284 3.849 5.282 . 0 0 "[ . 1 . 2]" 1
16 1 11 GLY H 1 14 LEU H . . 5.500 4.486 3.978 4.727 . 0 0 "[ . 1 . 2]" 1
17 1 11 GLY QA 1 13 LEU QD . . 4.700 5.520 5.314 5.922 1.222 7 20 [**-***+*************] 1
18 1 12 THR HA 1 15 PHE H . . 5.500 4.510 4.326 4.884 . 0 0 "[ . 1 . 2]" 1
19 1 13 LEU HA 1 14 LEU H . . 5.410 3.372 3.268 3.417 . 0 0 "[ . 1 . 2]" 1
20 1 13 LEU HA 1 14 LEU HA . . 5.070 4.941 4.903 4.978 . 0 0 "[ . 1 . 2]" 1
21 1 13 LEU HA 1 14 LEU QD . . 5.430 5.864 5.781 5.907 0.477 17 0 "[ . 1 . 2]" 1
22 1 13 LEU HA 1 34 TYR QD . . 4.800 4.505 4.453 4.571 . 0 0 "[ . 1 . 2]" 1
23 1 13 LEU HA 1 34 TYR QE . . 4.900 4.788 4.638 5.046 0.146 13 0 "[ . 1 . 2]" 1
24 1 13 LEU QD 1 15 PHE HA . . 5.170 4.236 3.859 4.640 . 0 0 "[ . 1 . 2]" 1
25 1 13 LEU QD 1 18 ARG HD2 . . 4.770 3.898 3.350 4.736 . 0 0 "[ . 1 . 2]" 1
26 1 13 LEU QD 1 34 TYR QD . . 5.050 2.884 2.688 3.122 . 0 0 "[ . 1 . 2]" 1
27 1 13 LEU QD 1 34 TYR QE . . 5.170 2.030 1.876 2.648 . 0 0 "[ . 1 . 2]" 1
28 1 13 LEU QD 1 35 CYS H . . 5.260 2.553 2.304 2.886 . 0 0 "[ . 1 . 2]" 1
29 1 13 LEU QD 1 35 CYS HA . . 4.960 3.919 3.577 4.533 . 0 0 "[ . 1 . 2]" 1
30 1 13 LEU QD 1 35 CYS HB2 . . 4.240 2.308 1.775 3.721 . 0 0 "[ . 1 . 2]" 1
31 1 13 LEU QD 1 35 CYS HB3 . . 4.080 2.617 2.022 3.182 . 0 0 "[ . 1 . 2]" 1
32 1 13 LEU QD 1 36 GLY H . . 5.110 5.294 4.992 5.772 0.662 5 5 "[ * *+ 1 - . * 2]" 1
33 1 14 LEU HA 1 15 PHE H . . 5.500 3.490 3.459 3.529 . 0 0 "[ . 1 . 2]" 1
34 1 14 LEU HA 1 34 TYR QE . . 4.500 2.633 2.501 2.824 . 0 0 "[ . 1 . 2]" 1
35 1 14 LEU HA 1 35 CYS H . . 5.500 5.915 5.797 6.040 0.540 19 2 "[ . 1 . +-]" 1
36 1 14 LEU QB 1 34 TYR QD . . 4.390 4.744 4.655 4.807 0.417 19 0 "[ . 1 . 2]" 1
37 1 14 LEU QB 1 34 TYR QE . . 4.240 4.585 4.476 4.729 0.489 19 0 "[ . 1 . 2]" 1
38 1 14 LEU HG 1 34 TYR QD . . 4.450 4.766 4.585 5.015 0.565 17 1 "[ . 1 . + 2]" 1
39 1 14 LEU HG 1 34 TYR QE . . 4.370 4.859 4.275 5.422 1.052 3 11 "[ *+** -* 1 * ** **2]" 1
40 1 15 PHE H 1 17 CYS HA . . 5.500 4.806 4.565 5.060 . 0 0 "[ . 1 . 2]" 1
41 1 15 PHE H 1 17 CYS QB . . 3.870 5.577 5.317 5.848 1.978 5 20 [****+***********-***] 1
42 1 15 PHE H 1 18 ARG HD2 . . 5.440 5.089 4.913 5.239 . 0 0 "[ . 1 . 2]" 1
43 1 15 PHE HA 1 16 ARG QB . . 4.510 4.505 4.469 4.775 0.265 17 0 "[ . 1 . 2]" 1
44 1 15 PHE HA 1 34 TYR QB . . 3.620 1.907 1.814 1.953 . 0 0 "[ . 1 . 2]" 1
45 1 15 PHE QB 1 34 TYR QB . . 3.440 3.481 3.426 3.684 0.244 8 0 "[ . 1 . 2]" 1
46 1 15 PHE QB 1 35 CYS H . . 5.060 6.139 6.071 6.217 1.157 13 20 [******-*****+*******] 1
47 1 15 PHE QD 1 33 GLY HA3 . . 5.500 4.354 3.948 4.976 . 0 0 "[ . 1 . 2]" 1
48 1 15 PHE QD 1 35 CYS H . . 5.300 5.366 5.252 5.493 0.193 5 0 "[ . 1 . 2]" 1
49 1 15 PHE QD 1 35 CYS HA . . 5.500 7.582 7.531 7.624 2.124 13 20 [**-*********+*******] 1
50 1 16 ARG H 1 17 CYS H . . 4.710 2.781 2.705 2.845 . 0 0 "[ . 1 . 2]" 1
51 1 16 ARG HA 1 17 CYS H . . 3.030 2.992 2.958 3.059 0.029 5 0 "[ . 1 . 2]" 1
52 1 16 ARG HA 1 17 CYS HA . . 5.230 4.978 4.946 5.024 . 0 0 "[ . 1 . 2]" 1
53 1 16 ARG HA 1 34 TYR H . . 5.090 4.650 4.425 4.976 . 0 0 "[ . 1 . 2]" 1
54 1 16 ARG HA 1 34 TYR HA . . 3.670 4.272 4.085 4.574 0.904 2 14 "[*+ ***** ***- ** * 2]" 1
55 1 16 ARG QB 1 17 CYS H . . 3.860 3.757 3.679 4.030 0.170 17 0 "[ . 1 . 2]" 1
56 1 16 ARG HG2 1 17 CYS H . . 4.510 4.604 4.313 4.789 0.279 12 0 "[ . 1 . 2]" 1
57 1 17 CYS H 1 18 ARG H . . 5.500 4.248 4.129 4.378 . 0 0 "[ . 1 . 2]" 1
58 1 17 CYS H 1 33 GLY HA2 . . 4.740 4.263 4.017 4.399 . 0 0 "[ . 1 . 2]" 1
59 1 17 CYS H 1 33 GLY HA3 . . 5.290 5.034 4.858 5.162 . 0 0 "[ . 1 . 2]" 1
60 1 17 CYS H 1 34 TYR H . . 5.500 3.848 3.723 4.057 . 0 0 "[ . 1 . 2]" 1
61 1 17 CYS H 1 34 TYR HA . . 4.150 1.879 1.791 2.010 . 0 0 "[ . 1 . 2]" 1
62 1 17 CYS H 1 34 TYR QB . . 4.780 3.438 3.253 3.658 . 0 0 "[ . 1 . 2]" 1
63 1 17 CYS H 1 34 TYR QD . . 4.630 3.645 3.569 3.718 . 0 0 "[ . 1 . 2]" 1
64 1 17 CYS H 1 34 TYR QE . . 5.500 5.672 5.620 5.733 0.233 19 0 "[ . 1 . 2]" 1
65 1 17 CYS H 1 35 CYS H . . 4.860 3.794 3.678 3.945 . 0 0 "[ . 1 . 2]" 1
66 1 17 CYS HA 1 18 ARG H . . 5.290 2.157 2.140 2.179 . 0 0 "[ . 1 . 2]" 1
67 1 17 CYS HA 1 18 ARG HA . . 4.870 4.423 4.389 4.452 . 0 0 "[ . 1 . 2]" 1
68 1 17 CYS HA 1 18 ARG QB . . 4.920 4.734 4.565 4.782 . 0 0 "[ . 1 . 2]" 1
69 1 17 CYS HA 1 18 ARG HG2 . . 4.890 3.633 3.472 5.517 0.627 15 1 "[ . 1 + 2]" 1
70 1 17 CYS HA 1 22 ASP H . . 5.500 5.842 5.646 6.071 0.571 7 1 "[ . + 1 . 2]" 1
71 1 17 CYS QB 1 18 ARG H . . 5.360 3.499 3.358 3.605 . 0 0 "[ . 1 . 2]" 1
72 1 17 CYS QB 1 19 ARG H . . 4.770 2.755 2.629 2.857 . 0 0 "[ . 1 . 2]" 1
73 1 17 CYS QB 1 19 ARG HA . . 3.680 4.135 4.026 4.231 0.551 5 3 "[ + 1 - *2]" 1
74 1 17 CYS QB 1 22 ASP H . . 4.570 4.727 4.553 4.921 0.351 7 0 "[ . 1 . 2]" 1
75 1 17 CYS QB 1 29 CYS H . . 5.500 4.178 4.044 4.315 . 0 0 "[ . 1 . 2]" 1
76 1 17 CYS QB 1 34 TYR QD . . 5.200 3.897 3.780 4.043 . 0 0 "[ . 1 . 2]" 1
77 1 17 CYS QB 1 35 CYS H . . 4.210 2.301 2.230 2.397 . 0 0 "[ . 1 . 2]" 1
78 1 18 ARG H 1 19 ARG H . . 5.500 2.647 2.517 2.762 . 0 0 "[ . 1 . 2]" 1
79 1 18 ARG H 1 22 ASP H . . 5.500 5.482 5.234 5.732 0.232 7 0 "[ . 1 . 2]" 1
80 1 18 ARG HA 1 19 ARG H . . 5.100 3.411 3.354 3.454 . 0 0 "[ . 1 . 2]" 1
81 1 18 ARG QB 1 19 ARG H . . 5.200 3.372 3.065 3.647 . 0 0 "[ . 1 . 2]" 1
82 1 19 ARG H 1 22 ASP H . . 4.860 3.775 3.535 3.963 . 0 0 "[ . 1 . 2]" 1
83 1 19 ARG H 1 22 ASP HB2 . . 4.950 4.045 3.128 4.942 . 0 0 "[ . 1 . 2]" 1
84 1 19 ARG H 1 29 CYS HA . . 5.100 5.482 5.333 5.571 0.471 7 0 "[ . 1 . 2]" 1
85 1 19 ARG HA 1 20 ASP H . . 4.670 2.321 2.245 2.465 . 0 0 "[ . 1 . 2]" 1
86 1 19 ARG HA 1 20 ASP HA . . 4.510 4.297 4.292 4.305 . 0 0 "[ . 1 . 2]" 1
87 1 19 ARG HA 1 21 SER H . . 5.500 4.031 3.828 4.321 . 0 0 "[ . 1 . 2]" 1
88 1 19 ARG HA 1 22 ASP H . . 5.500 4.759 4.664 4.896 . 0 0 "[ . 1 . 2]" 1
89 1 19 ARG HA 1 29 CYS H . . 5.500 5.310 5.122 5.501 0.001 1 0 "[ . 1 . 2]" 1
90 1 19 ARG HA 1 29 CYS QB . . 3.650 3.012 2.832 3.202 . 0 0 "[ . 1 . 2]" 1
91 1 19 ARG HB2 1 20 ASP H . . 5.390 3.540 2.286 3.935 . 0 0 "[ . 1 . 2]" 1
92 1 19 ARG HB2 1 21 SER H . . 5.500 3.803 2.437 4.425 . 0 0 "[ . 1 . 2]" 1
93 1 19 ARG HB2 1 22 ASP H . . 5.500 4.947 4.151 5.333 . 0 0 "[ . 1 . 2]" 1
94 1 19 ARG HB3 1 20 ASP H . . 5.340 3.785 3.520 4.017 . 0 0 "[ . 1 . 2]" 1
95 1 19 ARG HB3 1 21 SER H . . 5.500 3.361 2.816 4.333 . 0 0 "[ . 1 . 2]" 1
96 1 19 ARG HB3 1 22 ASP H . . 5.390 4.065 3.487 5.324 . 0 0 "[ . 1 . 2]" 1
97 1 19 ARG HG2 1 22 ASP H . . 5.500 4.240 3.211 5.508 0.008 14 0 "[ . 1 . 2]" 1
98 1 19 ARG HG3 1 20 ASP H . . 5.500 2.533 1.864 4.338 . 0 0 "[ . 1 . 2]" 1
99 1 19 ARG HG3 1 21 SER H . . 5.500 2.707 1.891 3.300 . 0 0 "[ . 1 . 2]" 1
100 1 19 ARG HG3 1 22 ASP H . . 5.180 4.318 2.858 5.137 . 0 0 "[ . 1 . 2]" 1
101 1 20 ASP H 1 21 SER H . . 4.780 2.801 2.766 2.847 . 0 0 "[ . 1 . 2]" 1
102 1 20 ASP H 1 22 ASP H . . 5.500 4.366 4.180 4.479 . 0 0 "[ . 1 . 2]" 1
103 1 20 ASP H 1 23 CYS QB . . 5.500 6.323 5.182 7.892 2.392 18 12 "[-* *** * * * *.* +*2]" 1
104 1 20 ASP H 1 28 ILE HA . . 5.500 5.931 5.692 6.074 0.574 12 5 "[ .* *1 + .* - 2]" 1
105 1 20 ASP H 1 29 CYS H . . 5.500 4.016 3.810 4.188 . 0 0 "[ . 1 . 2]" 1
106 1 20 ASP H 1 29 CYS QB . . 5.500 2.547 2.323 2.928 . 0 0 "[ . 1 . 2]" 1
107 1 20 ASP HA 1 21 SER H . . 5.500 3.473 3.422 3.520 . 0 0 "[ . 1 . 2]" 1
108 1 20 ASP HA 1 22 ASP H . . 5.500 3.722 3.605 3.957 . 0 0 "[ . 1 . 2]" 1
109 1 20 ASP HA 1 23 CYS QB . . 3.330 3.900 2.663 5.605 2.275 18 8 "[ * -** * * .* + 2]" 1
110 1 20 ASP HA 1 28 ILE HA . . 4.000 3.328 3.229 3.484 . 0 0 "[ . 1 . 2]" 1
111 1 20 ASP HA 1 28 ILE HB . . 4.620 3.749 3.265 4.342 . 0 0 "[ . 1 . 2]" 1
112 1 20 ASP HA 1 29 CYS H . . 4.250 1.908 1.765 2.046 . 0 0 "[ . 1 . 2]" 1
113 1 20 ASP HA 1 29 CYS QB . . 3.930 2.235 2.113 2.432 . 0 0 "[ . 1 . 2]" 1
114 1 21 SER H 1 22 ASP H . . 5.500 2.718 2.676 2.781 . 0 0 "[ . 1 . 2]" 1
115 1 21 SER HA 1 22 ASP H . . 4.890 3.473 3.437 3.513 . 0 0 "[ . 1 . 2]" 1
116 1 21 SER QB 1 22 ASP H . . 5.500 3.009 2.756 3.508 . 0 0 "[ . 1 . 2]" 1
117 1 22 ASP H 1 23 CYS H . . 5.460 2.682 2.545 2.963 . 0 0 "[ . 1 . 2]" 1
118 1 22 ASP H 1 29 CYS QB . . 5.500 4.229 3.916 4.471 . 0 0 "[ . 1 . 2]" 1
119 1 23 CYS QB 1 27 CYS HA . . 4.550 4.536 3.848 5.480 0.930 17 1 "[ . 1 . + 2]" 1
120 1 23 CYS QB 1 28 ILE HA . . 4.060 2.529 1.935 3.444 . 0 0 "[ . 1 . 2]" 1
121 1 24 PRO HA 1 26 ALA H . . 5.250 6.804 6.594 6.915 1.665 13 20 [************+***-***] 1
122 1 26 ALA HA 1 27 CYS H . . 4.900 3.557 3.500 3.573 . 0 0 "[ . 1 . 2]" 1
123 1 27 CYS HA 1 28 ILE H . . 4.140 2.295 2.161 2.476 . 0 0 "[ . 1 . 2]" 1
124 1 27 CYS HA 1 28 ILE HA . . 5.200 4.479 4.411 4.539 . 0 0 "[ . 1 . 2]" 1
125 1 27 CYS HA 1 28 ILE HB . . 5.440 5.631 5.609 5.669 0.229 19 0 "[ . 1 . 2]" 1
126 1 27 CYS HA 1 28 ILE HG12 . . 5.360 3.420 3.287 3.643 . 0 0 "[ . 1 . 2]" 1
127 1 27 CYS HA 1 28 ILE HG13 . . 4.800 4.702 4.558 4.765 . 0 0 "[ . 1 . 2]" 1
128 1 27 CYS HA 1 36 GLY H . . 5.500 5.467 5.181 5.643 0.143 20 0 "[ . 1 . 2]" 1
129 1 27 CYS HB2 1 28 ILE H . . 5.130 2.774 2.267 3.264 . 0 0 "[ . 1 . 2]" 1
130 1 27 CYS HB2 1 36 GLY H . . 4.710 4.637 4.031 4.881 0.171 1 0 "[ . 1 . 2]" 1
131 1 27 CYS HB3 1 28 ILE H . . 5.260 3.696 3.547 3.979 . 0 0 "[ . 1 . 2]" 1
132 1 28 ILE H 1 29 CYS H . . 5.500 4.383 4.309 4.444 . 0 0 "[ . 1 . 2]" 1
133 1 28 ILE H 1 36 GLY H . . 4.950 3.729 3.552 3.879 . 0 0 "[ . 1 . 2]" 1
134 1 28 ILE HA 1 29 CYS H . . 3.820 2.366 2.251 2.441 . 0 0 "[ . 1 . 2]" 1
135 1 28 ILE HA 1 29 CYS HA . . 4.670 4.317 4.310 4.326 . 0 0 "[ . 1 . 2]" 1
136 1 28 ILE HA 1 29 CYS QB . . 3.640 4.166 4.110 4.222 0.582 2 16 "[ +*******1** ****-*]" 1
137 1 28 ILE HA 1 35 CYS HA . . 4.750 3.764 3.603 3.953 . 0 0 "[ . 1 . 2]" 1
138 1 28 ILE HB 1 29 CYS H . . 3.690 2.472 2.288 2.789 . 0 0 "[ . 1 . 2]" 1
139 1 28 ILE HB 1 36 GLY H . . 5.500 5.851 5.757 5.975 0.475 12 0 "[ . 1 . 2]" 1
140 1 28 ILE HG12 1 29 CYS H . . 5.500 4.834 4.699 4.987 . 0 0 "[ . 1 . 2]" 1
141 1 28 ILE HG12 1 36 GLY H . . 5.500 5.444 5.130 5.636 0.136 2 0 "[ . 1 . 2]" 1
142 1 28 ILE HG13 1 29 CYS H . . 3.890 3.996 3.889 4.150 0.260 1 0 "[ . 1 . 2]" 1
143 1 28 ILE HG13 1 29 CYS HA . . 5.350 4.789 4.613 4.892 . 0 0 "[ . 1 . 2]" 1
144 1 29 CYS H 1 30 ARG H . . 5.500 4.426 4.295 4.554 . 0 0 "[ . 1 . 2]" 1
145 1 29 CYS H 1 30 ARG QD . . 5.500 5.190 4.439 5.694 0.194 20 0 "[ . 1 . 2]" 1
146 1 29 CYS H 1 35 CYS HA . . 5.350 3.428 3.311 3.693 . 0 0 "[ . 1 . 2]" 1
147 1 29 CYS H 1 36 GLY H . . 5.500 5.079 4.980 5.214 . 0 0 "[ . 1 . 2]" 1
148 1 29 CYS HA 1 30 ARG H . . 3.320 2.150 2.139 2.177 . 0 0 "[ . 1 . 2]" 1
149 1 29 CYS HA 1 34 TYR H . . 5.500 4.071 3.933 4.263 . 0 0 "[ . 1 . 2]" 1
150 1 29 CYS HA 1 35 CYS H . . 5.500 3.946 3.879 4.056 . 0 0 "[ . 1 . 2]" 1
151 1 29 CYS HA 1 35 CYS HA . . 3.250 1.930 1.840 2.248 . 0 0 "[ . 1 . 2]" 1
152 1 29 CYS HA 1 36 GLY H . . 4.680 3.191 3.063 3.329 . 0 0 "[ . 1 . 2]" 1
153 1 29 CYS QB 1 30 ARG H . . 4.530 3.850 3.705 3.958 . 0 0 "[ . 1 . 2]" 1
154 1 29 CYS QB 1 35 CYS H . . 4.750 4.588 4.454 4.699 . 0 0 "[ . 1 . 2]" 1
155 1 29 CYS QB 1 35 CYS HA . . 4.830 3.293 3.189 3.611 . 0 0 "[ . 1 . 2]" 1
156 1 29 CYS QB 1 36 GLY H . . 5.500 5.060 4.951 5.175 . 0 0 "[ . 1 . 2]" 1
157 1 30 ARG H 1 31 GLY H . . 5.130 4.439 4.401 4.470 . 0 0 "[ . 1 . 2]" 1
158 1 30 ARG H 1 33 GLY H . . 5.330 4.092 3.923 4.224 . 0 0 "[ . 1 . 2]" 1
159 1 30 ARG H 1 34 TYR H . . 5.460 3.160 2.957 3.335 . 0 0 "[ . 1 . 2]" 1
160 1 30 ARG H 1 35 CYS H . . 5.500 5.029 4.991 5.082 . 0 0 "[ . 1 . 2]" 1
161 1 30 ARG H 1 35 CYS HA . . 3.940 3.420 3.306 3.569 . 0 0 "[ . 1 . 2]" 1
162 1 30 ARG H 1 35 CYS HB2 . . 5.500 5.840 5.510 6.274 0.774 16 7 "[* . * * *-*+ 2]" 1
163 1 30 ARG H 1 36 GLY H . . 5.000 2.991 2.768 3.374 . 0 0 "[ . 1 . 2]" 1
164 1 30 ARG H 1 36 GLY HA3 . . 5.500 4.772 4.488 5.137 . 0 0 "[ . 1 . 2]" 1
165 1 30 ARG HA 1 31 GLY H . . 4.940 2.560 2.523 2.657 . 0 0 "[ . 1 . 2]" 1
166 1 30 ARG HA 1 34 TYR H . . 5.500 5.421 5.379 5.484 . 0 0 "[ . 1 . 2]" 1
167 1 30 ARG QB 1 31 GLY H . . 5.300 2.234 2.108 2.378 . 0 0 "[ . 1 . 2]" 1
168 1 30 ARG QB 1 34 TYR H . . 4.850 4.937 4.383 5.194 0.344 7 0 "[ . 1 . 2]" 1
169 1 30 ARG QB 1 36 GLY H . . 4.700 4.341 3.910 4.475 . 0 0 "[ . 1 . 2]" 1
170 1 30 ARG QD 1 31 GLY H . . 5.500 4.477 4.104 4.812 . 0 0 "[ . 1 . 2]" 1
171 1 30 ARG QD 1 33 GLY H . . 5.500 4.351 4.032 5.031 . 0 0 "[ . 1 . 2]" 1
172 1 30 ARG QD 1 34 TYR H . . 4.420 3.760 3.680 4.152 . 0 0 "[ . 1 . 2]" 1
173 1 30 ARG QD 1 34 TYR HA . . 5.170 5.238 5.049 5.464 0.294 16 0 "[ . 1 . 2]" 1
174 1 30 ARG QD 1 35 CYS HA . . 4.720 3.563 3.155 3.914 . 0 0 "[ . 1 . 2]" 1
175 1 30 ARG QD 1 36 GLY HA2 . . 4.290 3.377 3.085 3.517 . 0 0 "[ . 1 . 2]" 1
176 1 30 ARG QD 1 36 GLY HA3 . . 4.440 1.944 1.825 2.125 . 0 0 "[ . 1 . 2]" 1
177 1 31 GLY H 1 32 ASN H . . 5.340 2.730 2.689 2.738 . 0 0 "[ . 1 . 2]" 1
178 1 31 GLY H 1 33 GLY H . . 5.500 4.400 4.309 4.432 . 0 0 "[ . 1 . 2]" 1
179 1 31 GLY HA2 1 32 ASN HA . . 5.330 4.860 4.800 4.879 . 0 0 "[ . 1 . 2]" 1
180 1 31 GLY HA3 1 32 ASN HA . . 4.650 4.421 4.400 4.431 . 0 0 "[ . 1 . 2]" 1
181 1 32 ASN H 1 33 GLY H . . 4.580 2.732 2.706 2.748 . 0 0 "[ . 1 . 2]" 1
182 1 32 ASN HA 1 33 GLY H . . 5.440 3.376 3.276 3.413 . 0 0 "[ . 1 . 2]" 1
183 1 32 ASN HA 1 34 TYR H . . 5.500 5.024 4.933 5.080 . 0 0 "[ . 1 . 2]" 1
184 1 32 ASN HB2 1 33 GLY H . . 5.500 4.393 3.781 4.538 . 0 0 "[ . 1 . 2]" 1
185 1 32 ASN HD22 1 36 GLY HA2 . . 5.500 5.067 4.661 5.213 . 0 0 "[ . 1 . 2]" 1
186 1 32 ASN HD22 1 36 GLY HA3 . . 5.500 4.516 3.608 5.062 . 0 0 "[ . 1 . 2]" 1
187 1 33 GLY H 1 34 TYR H . . 4.570 2.374 2.298 2.598 . 0 0 "[ . 1 . 2]" 1
188 1 33 GLY H 1 34 TYR QB . . 5.500 4.570 4.521 4.663 . 0 0 "[ . 1 . 2]" 1
189 1 33 GLY HA2 1 34 TYR H . . 4.500 2.894 2.834 2.919 . 0 0 "[ . 1 . 2]" 1
190 1 33 GLY HA2 1 34 TYR HA . . 5.460 4.364 4.347 4.372 . 0 0 "[ . 1 . 2]" 1
191 1 33 GLY HA3 1 34 TYR H . . 4.590 3.516 3.508 3.535 . 0 0 "[ . 1 . 2]" 1
192 1 33 GLY HA3 1 34 TYR HA . . 5.500 4.848 4.823 4.861 . 0 0 "[ . 1 . 2]" 1
193 1 34 TYR H 1 35 CYS H . . 5.500 4.315 4.302 4.323 . 0 0 "[ . 1 . 2]" 1
194 1 34 TYR HA 1 35 CYS H . . 3.590 2.404 2.375 2.419 . 0 0 "[ . 1 . 2]" 1
195 1 34 TYR QB 1 35 CYS H . . 4.140 3.285 3.266 3.330 . 0 0 "[ . 1 . 2]" 1
196 1 34 TYR QD 1 35 CYS H . . 4.310 2.714 2.641 2.757 . 0 0 "[ . 1 . 2]" 1
197 1 34 TYR QE 1 35 CYS H . . 5.500 3.533 3.517 3.557 . 0 0 "[ . 1 . 2]" 1
198 1 35 CYS H 1 36 GLY H . . 5.500 3.830 3.724 3.963 . 0 0 "[ . 1 . 2]" 1
199 1 35 CYS HA 1 36 GLY H . . 3.360 2.437 2.356 2.498 . 0 0 "[ . 1 . 2]" 1
200 1 35 CYS HA 1 36 GLY HA2 . . 4.810 4.551 4.485 4.622 . 0 0 "[ . 1 . 2]" 1
201 1 35 CYS HA 1 36 GLY HA3 . . 5.480 4.605 4.523 4.649 . 0 0 "[ . 1 . 2]" 1
202 1 35 CYS HB2 1 36 GLY H . . 4.690 4.554 4.334 4.654 . 0 0 "[ . 1 . 2]" 1
203 1 35 CYS HB2 1 36 GLY HA2 . . 5.500 5.628 5.192 6.175 0.675 7 3 "[ * . + 1 . - 2]" 1
204 1 35 CYS HB3 1 36 GLY H . . 4.290 4.437 4.242 4.662 0.372 12 0 "[ . 1 . 2]" 1
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