NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
618030 |
5i2p   |
30011 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5i2p
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 507
_Distance_constraint_stats_list.Viol_count 378
_Distance_constraint_stats_list.Viol_total 86.481
_Distance_constraint_stats_list.Viol_max 0.172
_Distance_constraint_stats_list.Viol_rms 0.0039
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0114
_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 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ASP 0.286 0.096 18 0 "[ . 1 . 2]"
1 4 CYS 0.286 0.096 18 0 "[ . 1 . 2]"
1 5 LEU 0.057 0.009 17 0 "[ . 1 . 2]"
1 6 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ALA 0.002 0.002 8 0 "[ . 1 . 2]"
1 8 PHE 0.241 0.030 19 0 "[ . 1 . 2]"
1 9 SER 0.002 0.002 10 0 "[ . 1 . 2]"
1 10 ARG 0.027 0.004 14 0 "[ . 1 . 2]"
1 11 CYS 0.129 0.020 19 0 "[ . 1 . 2]"
1 12 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 PRO 0.946 0.051 20 0 "[ . 1 . 2]"
1 14 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ASP 0.047 0.027 14 0 "[ . 1 . 2]"
1 17 LYS 0.107 0.027 14 0 "[ . 1 . 2]"
1 18 CYS 1.404 0.031 6 0 "[ . 1 . 2]"
1 19 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 ASN 0.012 0.006 14 0 "[ . 1 . 2]"
1 22 TYR 0.786 0.031 6 0 "[ . 1 . 2]"
1 23 LYS 0.406 0.029 17 0 "[ . 1 . 2]"
1 24 CYS 1.298 0.051 20 0 "[ . 1 . 2]"
1 25 SER 0.254 0.031 20 0 "[ . 1 . 2]"
1 26 SER 0.011 0.004 20 0 "[ . 1 . 2]"
1 27 LYS 0.252 0.172 20 0 "[ . 1 . 2]"
1 28 ASP 0.407 0.172 20 0 "[ . 1 . 2]"
1 29 LEU 0.030 0.010 19 0 "[ . 1 . 2]"
1 30 TRP 0.309 0.030 19 0 "[ . 1 . 2]"
1 31 CYS 0.370 0.016 19 0 "[ . 1 . 2]"
1 32 LYS 0.131 0.011 20 0 "[ . 1 . 2]"
1 33 TYR 0.039 0.010 16 0 "[ . 1 . 2]"
1 34 LYS 0.079 0.026 15 0 "[ . 1 . 2]"
1 35 ILE 0.279 0.060 15 0 "[ . 1 . 2]"
1 36 TRP 0.248 0.060 15 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 SER HA 1 1 SER QB . . 2.510 2.317 2.174 2.463 . 0 0 "[ . 1 . 2]" 1
2 1 5 LEU HB3 1 5 LEU MD2 . . 3.580 2.251 2.147 2.316 . 0 0 "[ . 1 . 2]" 1
3 1 10 ARG QB 1 10 ARG HG3 . . 2.560 2.361 2.230 2.497 . 0 0 "[ . 1 . 2]" 1
4 1 13 PRO HD2 1 26 SER HA . . 5.500 4.793 4.633 4.841 . 0 0 "[ . 1 . 2]" 1
5 1 13 PRO HD3 1 26 SER HA . . 5.500 3.080 2.919 3.130 . 0 0 "[ . 1 . 2]" 1
6 1 13 PRO HG3 1 26 SER HA . . 3.560 3.534 3.366 3.564 0.004 20 0 "[ . 1 . 2]" 1
7 1 17 LYS HB2 1 17 LYS QD . . 3.270 2.625 1.986 3.249 . 0 0 "[ . 1 . 2]" 1
8 1 17 LYS HB3 1 17 LYS QD . . 3.270 2.538 1.989 3.246 . 0 0 "[ . 1 . 2]" 1
9 1 26 SER HA 1 26 SER HB2 . . 2.930 2.391 2.282 2.595 . 0 0 "[ . 1 . 2]" 1
10 1 29 LEU HA 1 29 LEU HG . . 4.230 3.061 2.991 3.095 . 0 0 "[ . 1 . 2]" 1
11 1 34 LYS HA 1 34 LYS HD2 . . 3.390 3.000 2.354 3.390 . 16 0 "[ . 1 . 2]" 1
12 1 34 LYS HA 1 34 LYS HD3 . . 3.390 2.316 1.999 3.329 . 0 0 "[ . 1 . 2]" 1
13 1 34 LYS HA 1 34 LYS HG2 . . 3.750 2.598 2.417 2.838 . 0 0 "[ . 1 . 2]" 1
14 1 34 LYS HA 1 34 LYS HG3 . . 3.740 3.636 3.587 3.708 . 0 0 "[ . 1 . 2]" 1
15 1 35 ILE HA 1 35 ILE MD . . 4.160 4.105 3.862 4.175 0.015 18 0 "[ . 1 . 2]" 1
16 1 34 LYS HB3 1 35 ILE HA . . 4.940 4.225 4.149 4.395 . 0 0 "[ . 1 . 2]" 1
17 1 35 ILE HA 1 35 ILE MG . . 3.470 2.195 2.104 2.302 . 0 0 "[ . 1 . 2]" 1
18 1 35 ILE HB 1 35 ILE MD . . 3.310 2.278 2.059 2.460 . 0 0 "[ . 1 . 2]" 1
19 1 35 ILE MD 1 35 ILE MG . . 2.550 2.268 1.945 2.558 0.008 14 0 "[ . 1 . 2]" 1
20 1 36 TRP HA 1 36 TRP HD1 . . 4.590 3.897 2.508 4.576 . 0 0 "[ . 1 . 2]" 1
21 1 4 CYS HB3 1 5 LEU H . . 3.900 3.707 3.493 3.888 . 0 0 "[ . 1 . 2]" 1
22 1 5 LEU MD1 1 9 SER QB . . 4.350 2.863 2.453 3.216 . 0 0 "[ . 1 . 2]" 1
23 1 5 LEU MD1 1 11 CYS HA . . 4.350 3.335 3.114 3.503 . 0 0 "[ . 1 . 2]" 1
24 1 5 LEU HB3 1 18 CYS HA . . 4.170 3.678 3.529 3.743 . 0 0 "[ . 1 . 2]" 1
25 1 5 LEU HB2 1 18 CYS HA . . 3.480 2.017 1.995 2.079 . 0 0 "[ . 1 . 2]" 1
26 1 5 LEU H 1 18 CYS HA . . 4.550 2.128 1.994 2.413 . 0 0 "[ . 1 . 2]" 1
27 1 23 LYS HB2 1 34 LYS HG2 . . 4.810 3.300 2.370 3.994 . 0 0 "[ . 1 . 2]" 1
28 1 23 LYS HB3 1 34 LYS HG2 . . 4.810 3.560 3.101 4.613 . 0 0 "[ . 1 . 2]" 1
29 1 22 TYR HA 1 33 TYR HA . . 3.710 2.644 2.466 2.763 . 0 0 "[ . 1 . 2]" 1
30 1 22 TYR QD 1 33 TYR HA . . 3.450 2.221 2.092 2.360 . 0 0 "[ . 1 . 2]" 1
31 1 32 LYS HA 1 33 TYR QB . . 4.560 4.287 4.259 4.317 . 0 0 "[ . 1 . 2]" 1
32 1 14 LYS HA 1 14 LYS QG . . 3.360 2.545 2.152 3.348 . 0 0 "[ . 1 . 2]" 1
33 1 5 LEU MD1 1 17 LYS HB2 . . 4.190 3.455 2.954 4.195 0.005 17 0 "[ . 1 . 2]" 1
34 1 5 LEU MD1 1 17 LYS HB3 . . 4.190 3.468 2.565 4.196 0.006 13 0 "[ . 1 . 2]" 1
35 1 17 LYS H 1 17 LYS HG2 . . 4.800 4.053 2.032 4.789 . 0 0 "[ . 1 . 2]" 1
36 1 17 LYS H 1 17 LYS HG3 . . 4.800 3.812 3.106 4.810 0.010 3 0 "[ . 1 . 2]" 1
37 1 18 CYS HB3 1 22 TYR HB2 . . 3.800 3.620 3.607 3.636 . 0 0 "[ . 1 . 2]" 1
38 1 5 LEU HG 1 9 SER QB . . 4.900 4.522 4.147 4.776 . 0 0 "[ . 1 . 2]" 1
39 1 21 ASN QB 1 22 TYR QD . . 3.900 3.888 3.818 3.906 0.006 14 0 "[ . 1 . 2]" 1
40 1 25 SER HB2 1 32 LYS QD . . 5.500 4.422 3.799 4.869 . 0 0 "[ . 1 . 2]" 1
41 1 34 LYS H 1 34 LYS HB3 . . 4.090 3.641 3.410 3.806 . 0 0 "[ . 1 . 2]" 1
42 1 4 CYS HB2 1 19 CYS HA . . 3.530 2.377 2.202 2.539 . 0 0 "[ . 1 . 2]" 1
43 1 4 CYS HB3 1 19 CYS HA . . 3.790 3.028 2.943 3.146 . 0 0 "[ . 1 . 2]" 1
44 1 10 ARG H 1 10 ARG HG2 . . 4.740 3.867 2.401 4.637 . 0 0 "[ . 1 . 2]" 1
45 1 10 ARG QB 1 10 ARG HG2 . . 2.560 2.310 2.146 2.451 . 0 0 "[ . 1 . 2]" 1
46 1 7 ALA MB 1 8 PHE QD . . 4.080 3.062 2.388 3.254 . 0 0 "[ . 1 . 2]" 1
47 1 7 ALA HA 1 22 TYR QD . . 4.760 4.176 4.034 4.283 . 0 0 "[ . 1 . 2]" 1
48 1 6 GLY HA2 1 7 ALA MB . . 4.840 4.276 4.227 4.338 . 0 0 "[ . 1 . 2]" 1
49 1 6 GLY HA3 1 7 ALA MB . . 4.840 4.172 4.055 4.274 . 0 0 "[ . 1 . 2]" 1
50 1 8 PHE HA 1 8 PHE QD . . 4.020 2.337 2.182 2.858 . 0 0 "[ . 1 . 2]" 1
51 1 5 LEU MD2 1 9 SER QB . . 3.450 2.817 2.079 3.159 . 0 0 "[ . 1 . 2]" 1
52 1 5 LEU HB3 1 9 SER QB . . 3.280 2.008 1.962 2.075 . 0 0 "[ . 1 . 2]" 1
53 1 5 LEU HB2 1 9 SER QB . . 4.030 3.397 3.280 3.479 . 0 0 "[ . 1 . 2]" 1
54 1 9 SER HA 1 10 ARG QB . . 4.350 4.218 4.124 4.352 0.002 10 0 "[ . 1 . 2]" 1
55 1 5 LEU MD1 1 11 CYS HB2 . . 3.780 3.176 2.889 3.368 . 0 0 "[ . 1 . 2]" 1
56 1 5 LEU MD1 1 11 CYS HB3 . . 3.700 2.220 1.993 2.378 . 0 0 "[ . 1 . 2]" 1
57 1 12 SER HA 1 13 PRO HD2 . . 3.220 2.500 2.496 2.502 . 0 0 "[ . 1 . 2]" 1
58 1 12 SER HA 1 13 PRO HD3 . . 3.220 2.341 2.340 2.343 . 0 0 "[ . 1 . 2]" 1
59 1 13 PRO HA 1 24 CYS HB3 . . 3.910 3.022 2.836 3.152 . 0 0 "[ . 1 . 2]" 1
60 1 17 LYS HA 1 18 CYS HB2 . . 5.500 5.038 5.028 5.044 . 0 0 "[ . 1 . 2]" 1
61 1 18 CYS HB2 1 23 LYS HA . . 5.500 5.194 5.064 5.241 . 0 0 "[ . 1 . 2]" 1
62 1 18 CYS HB2 1 31 CYS HA . . 5.500 4.592 4.525 4.660 . 0 0 "[ . 1 . 2]" 1
63 1 18 CYS HB3 1 31 CYS HA . . 5.080 4.660 4.571 4.765 . 0 0 "[ . 1 . 2]" 1
64 1 18 CYS HB3 1 22 TYR HB3 . . 4.100 3.753 3.733 3.763 . 0 0 "[ . 1 . 2]" 1
65 1 18 CYS HB2 1 22 TYR HB3 . . 4.000 3.702 3.660 3.722 . 0 0 "[ . 1 . 2]" 1
66 1 18 CYS HB2 1 22 TYR HB2 . . 3.980 3.464 3.449 3.491 . 0 0 "[ . 1 . 2]" 1
67 1 18 CYS H 1 18 CYS HB2 . . 4.050 2.623 2.616 2.627 . 0 0 "[ . 1 . 2]" 1
68 1 19 CYS HB3 1 22 TYR QD . . 4.340 2.514 2.464 2.549 . 0 0 "[ . 1 . 2]" 1
69 1 19 CYS HB3 1 22 TYR QE . . 4.610 2.469 2.408 2.721 . 0 0 "[ . 1 . 2]" 1
70 1 19 CYS H 1 19 CYS HB3 . . 4.180 3.486 3.473 3.500 . 0 0 "[ . 1 . 2]" 1
71 1 19 CYS HB2 1 20 PRO HD2 . . 4.140 3.550 3.541 3.560 . 0 0 "[ . 1 . 2]" 1
72 1 19 CYS HB2 1 22 TYR QE . . 4.990 2.850 2.798 3.085 . 0 0 "[ . 1 . 2]" 1
73 1 19 CYS HA 1 20 PRO HD2 . . 3.270 2.562 2.560 2.568 . 0 0 "[ . 1 . 2]" 1
74 1 19 CYS HA 1 20 PRO HD3 . . 3.550 2.376 2.374 2.378 . 0 0 "[ . 1 . 2]" 1
75 1 13 PRO HA 1 24 CYS HB2 . . 4.880 4.634 4.404 4.769 . 0 0 "[ . 1 . 2]" 1
76 1 25 SER HB3 1 30 TRP H . . 5.050 4.525 4.104 5.075 0.025 20 0 "[ . 1 . 2]" 1
77 1 25 SER HB2 1 30 TRP H . . 5.050 4.379 3.504 4.566 . 0 0 "[ . 1 . 2]" 1
78 1 26 SER HA 1 26 SER HB3 . . 2.930 2.545 2.343 2.697 . 0 0 "[ . 1 . 2]" 1
79 1 25 SER HB3 1 28 ASP HB2 . . 4.650 4.122 3.641 4.652 0.002 20 0 "[ . 1 . 2]" 1
80 1 28 ASP HB3 1 29 LEU HA . . 5.500 5.262 5.217 5.375 . 0 0 "[ . 1 . 2]" 1
81 1 30 TRP HB3 1 30 TRP HE3 . . 4.120 2.849 2.789 2.878 . 0 0 "[ . 1 . 2]" 1
82 1 22 TYR QD 1 31 CYS HB2 . . 4.590 4.600 4.597 4.602 0.012 19 0 "[ . 1 . 2]" 1
83 1 8 PHE H 1 31 CYS HB3 . . 4.400 3.829 3.516 4.007 . 0 0 "[ . 1 . 2]" 1
84 1 9 SER H 1 31 CYS HB3 . . 4.600 4.092 3.921 4.165 . 0 0 "[ . 1 . 2]" 1
85 1 32 LYS HB3 1 32 LYS QD . . 3.660 2.273 1.988 2.439 . 0 0 "[ . 1 . 2]" 1
86 1 35 ILE H 1 35 ILE HG12 . . 4.080 2.691 2.158 3.674 . 0 0 "[ . 1 . 2]" 1
87 1 35 ILE MG 1 36 TRP H . . 4.040 3.677 2.371 4.015 . 0 0 "[ . 1 . 2]" 1
88 1 33 TYR QD 1 35 ILE MG . . 4.550 3.636 3.161 4.560 0.010 16 0 "[ . 1 . 2]" 1
89 1 10 ARG HA 1 30 TRP HA . . 3.550 3.381 3.292 3.426 . 0 0 "[ . 1 . 2]" 1
90 1 5 LEU MD2 1 11 CYS HA . . 5.500 5.243 4.894 5.491 . 0 0 "[ . 1 . 2]" 1
91 1 23 LYS HG2 1 24 CYS H . . 4.840 3.220 2.285 4.452 . 0 0 "[ . 1 . 2]" 1
92 1 23 LYS HG3 1 24 CYS H . . 4.840 3.272 2.214 4.798 . 0 0 "[ . 1 . 2]" 1
93 1 34 LYS H 1 34 LYS HG3 . . 4.820 4.560 4.409 4.664 . 0 0 "[ . 1 . 2]" 1
94 1 10 ARG HA 1 30 TRP HB3 . . 4.310 4.188 4.035 4.262 . 0 0 "[ . 1 . 2]" 1
95 1 10 ARG HA 1 30 TRP HB2 . . 4.730 4.715 4.630 4.733 0.003 16 0 "[ . 1 . 2]" 1
96 1 30 TRP HA 1 30 TRP HE3 . . 5.240 5.088 5.074 5.093 . 0 0 "[ . 1 . 2]" 1
97 1 28 ASP HB3 1 29 LEU H . . 5.050 3.766 3.718 3.876 . 0 0 "[ . 1 . 2]" 1
98 1 13 PRO HG2 1 26 SER HB2 . . 4.990 4.509 4.020 4.991 0.001 4 0 "[ . 1 . 2]" 1
99 1 13 PRO HG2 1 26 SER HB3 . . 4.990 4.340 3.870 4.744 . 0 0 "[ . 1 . 2]" 1
100 1 25 SER HB2 1 28 ASP HB2 . . 4.650 4.580 3.503 4.659 0.009 19 0 "[ . 1 . 2]" 1
101 1 25 SER HB3 1 32 LYS QD . . 5.500 5.289 4.684 5.504 0.004 13 0 "[ . 1 . 2]" 1
102 1 4 CYS HB2 1 20 PRO HD3 . . 4.960 4.441 4.212 4.625 . 0 0 "[ . 1 . 2]" 1
103 1 4 CYS HB2 1 20 PRO HD2 . . 4.920 4.598 4.389 4.752 . 0 0 "[ . 1 . 2]" 1
104 1 18 CYS HB2 1 19 CYS H . . 4.650 3.698 3.694 3.707 . 0 0 "[ . 1 . 2]" 1
105 1 18 CYS HB3 1 19 CYS H . . 5.030 2.560 2.547 2.564 . 0 0 "[ . 1 . 2]" 1
106 1 23 LYS HA 1 23 LYS HD2 . . 4.940 3.661 2.183 4.824 . 0 0 "[ . 1 . 2]" 1
107 1 32 LYS HA 1 32 LYS QD . . 4.860 3.291 2.732 3.989 . 0 0 "[ . 1 . 2]" 1
108 1 32 LYS HB3 1 32 LYS HE2 . . 5.200 3.321 2.022 4.237 . 0 0 "[ . 1 . 2]" 1
109 1 19 CYS HB3 1 20 PRO HD2 . . 4.540 2.039 2.004 2.077 . 0 0 "[ . 1 . 2]" 1
110 1 19 CYS HB3 1 20 PRO HD3 . . 4.140 3.475 3.447 3.505 . 0 0 "[ . 1 . 2]" 1
111 1 4 CYS HB3 1 20 PRO HD2 . . 4.930 4.817 4.734 4.929 . 0 0 "[ . 1 . 2]" 1
112 1 13 PRO HD2 1 14 LYS H . . 4.900 2.646 2.645 2.647 . 0 0 "[ . 1 . 2]" 1
113 1 13 PRO HD3 1 14 LYS H . . 4.900 3.835 3.834 3.836 . 0 0 "[ . 1 . 2]" 1
114 1 10 ARG QB 1 10 ARG HD3 . . 3.870 2.690 2.030 3.317 . 0 0 "[ . 1 . 2]" 1
115 1 10 ARG QB 1 10 ARG HD2 . . 3.870 2.478 2.155 3.292 . 0 0 "[ . 1 . 2]" 1
116 1 23 LYS HB3 1 24 CYS H . . 5.040 3.692 3.027 3.996 . 0 0 "[ . 1 . 2]" 1
117 1 28 ASP HB2 1 29 LEU H . . 4.730 3.426 3.391 3.532 . 0 0 "[ . 1 . 2]" 1
118 1 23 LYS HA 1 23 LYS HD3 . . 4.940 3.817 2.142 4.712 . 0 0 "[ . 1 . 2]" 1
119 1 4 CYS HB2 1 5 LEU HG . . 5.500 5.141 4.960 5.446 . 0 0 "[ . 1 . 2]" 1
120 1 4 CYS HB2 1 5 LEU HB2 . . 5.170 4.460 4.270 4.614 . 0 0 "[ . 1 . 2]" 1
121 1 5 LEU HB2 1 11 CYS HB3 . . 5.300 4.245 4.073 4.377 . 0 0 "[ . 1 . 2]" 1
122 1 5 LEU HB2 1 18 CYS HB2 . . 5.500 4.256 4.159 4.343 . 0 0 "[ . 1 . 2]" 1
123 1 11 CYS HB2 1 30 TRP HA . . 5.420 5.149 5.075 5.214 . 0 0 "[ . 1 . 2]" 1
124 1 11 CYS HB3 1 30 TRP HA . . 5.260 4.225 4.142 4.294 . 0 0 "[ . 1 . 2]" 1
125 1 18 CYS HB2 1 22 TYR QD . . 5.110 4.728 4.701 4.782 . 0 0 "[ . 1 . 2]" 1
126 1 18 CYS HB3 1 22 TYR QD . . 5.500 4.226 4.187 4.275 . 0 0 "[ . 1 . 2]" 1
127 1 18 CYS HB2 1 22 TYR H . . 5.500 5.528 5.523 5.531 0.031 6 0 "[ . 1 . 2]" 1
128 1 18 CYS HB2 1 23 LYS H . . 5.500 4.796 4.764 4.811 . 0 0 "[ . 1 . 2]" 1
129 1 18 CYS HB2 1 32 LYS H . . 5.500 5.401 5.291 5.444 . 0 0 "[ . 1 . 2]" 1
130 1 18 CYS HB3 1 32 LYS H . . 5.500 5.471 5.349 5.504 0.004 20 0 "[ . 1 . 2]" 1
131 1 18 CYS HB2 1 24 CYS H . . 5.500 5.494 5.118 5.521 0.021 11 0 "[ . 1 . 2]" 1
132 1 19 CYS HA 1 20 PRO HG2 . . 5.500 4.646 4.644 4.650 . 0 0 "[ . 1 . 2]" 1
133 1 19 CYS HA 1 20 PRO HG3 . . 5.500 4.577 4.576 4.581 . 0 0 "[ . 1 . 2]" 1
134 1 4 CYS HB3 1 19 CYS HB3 . . 5.500 5.273 5.158 5.455 . 0 0 "[ . 1 . 2]" 1
135 1 19 CYS HB2 1 22 TYR HB3 . . 5.500 5.420 5.386 5.463 . 0 0 "[ . 1 . 2]" 1
136 1 4 CYS HB2 1 19 CYS HB2 . . 5.500 3.669 3.517 3.871 . 0 0 "[ . 1 . 2]" 1
137 1 4 CYS HB3 1 19 CYS HB2 . . 5.280 5.025 4.894 5.239 . 0 0 "[ . 1 . 2]" 1
138 1 13 PRO HA 1 24 CYS HA . . 5.500 5.546 5.541 5.551 0.051 20 0 "[ . 1 . 2]" 1
139 1 11 CYS HB2 1 24 CYS HB2 . . 4.400 4.273 4.165 4.368 . 0 0 "[ . 1 . 2]" 1
140 1 11 CYS HB2 1 24 CYS HB3 . . 5.010 5.016 5.012 5.030 0.020 19 0 "[ . 1 . 2]" 1
141 1 18 CYS HA 1 31 CYS HB3 . . 5.500 5.176 5.126 5.228 . 0 0 "[ . 1 . 2]" 1
142 1 22 TYR HA 1 31 CYS HB3 . . 5.500 5.447 5.414 5.507 0.007 20 0 "[ . 1 . 2]" 1
143 1 22 TYR HB3 1 31 CYS HB2 . . 5.010 4.669 4.629 4.752 . 0 0 "[ . 1 . 2]" 1
144 1 22 TYR HB3 1 31 CYS HB3 . . 4.860 3.083 3.046 3.155 . 0 0 "[ . 1 . 2]" 1
145 1 18 CYS HB2 1 31 CYS HB2 . . 5.100 5.097 5.084 5.108 0.008 17 0 "[ . 1 . 2]" 1
146 1 18 CYS HB3 1 31 CYS HB2 . . 4.230 4.059 4.036 4.108 . 0 0 "[ . 1 . 2]" 1
147 1 18 CYS HB3 1 31 CYS HB3 . . 3.160 2.890 2.839 2.957 . 0 0 "[ . 1 . 2]" 1
148 1 18 CYS HB2 1 31 CYS HB3 . . 3.600 3.605 3.600 3.616 0.016 19 0 "[ . 1 . 2]" 1
149 1 18 CYS HB2 1 24 CYS HB2 . . 4.290 4.121 4.032 4.243 . 0 0 "[ . 1 . 2]" 1
150 1 5 LEU HB2 1 18 CYS HB3 . . 5.260 3.298 3.182 3.471 . 0 0 "[ . 1 . 2]" 1
151 1 5 LEU HB3 1 18 CYS HB3 . . 5.440 4.238 4.118 4.353 . 0 0 "[ . 1 . 2]" 1
152 1 5 LEU HB3 1 18 CYS HB2 . . 5.500 5.472 5.382 5.506 0.006 17 0 "[ . 1 . 2]" 1
153 1 7 ALA MB 1 31 CYS HB3 . . 5.150 4.548 4.270 4.706 . 0 0 "[ . 1 . 2]" 1
154 1 9 SER QB 1 31 CYS HB3 . . 4.990 4.475 4.370 4.546 . 0 0 "[ . 1 . 2]" 1
155 1 9 SER QB 1 31 CYS HB2 . . 5.070 3.522 3.381 3.607 . 0 0 "[ . 1 . 2]" 1
156 1 29 LEU HA 1 30 TRP HA . . 4.890 4.384 4.382 4.386 . 0 0 "[ . 1 . 2]" 1
157 1 32 LYS HB3 1 32 LYS HE3 . . 5.200 2.923 1.999 4.019 . 0 0 "[ . 1 . 2]" 1
158 1 32 LYS HB2 1 32 LYS HE2 . . 5.500 3.991 2.421 4.759 . 0 0 "[ . 1 . 2]" 1
159 1 32 LYS HB2 1 32 LYS HE3 . . 5.500 3.529 2.642 4.738 . 0 0 "[ . 1 . 2]" 1
160 1 7 ALA MB 1 8 PHE HB2 . . 5.500 3.750 3.208 3.913 . 0 0 "[ . 1 . 2]" 1
161 1 7 ALA MB 1 8 PHE HA . . 5.150 4.379 4.328 4.444 . 0 0 "[ . 1 . 2]" 1
162 1 7 ALA MB 1 8 PHE HB3 . . 5.500 4.782 4.697 4.871 . 0 0 "[ . 1 . 2]" 1
163 1 8 PHE HB2 1 30 TRP HB2 . . 4.800 4.727 4.693 4.814 0.014 19 0 "[ . 1 . 2]" 1
164 1 8 PHE HB3 1 30 TRP HB2 . . 4.800 3.872 3.810 3.953 . 0 0 "[ . 1 . 2]" 1
165 1 8 PHE HA 1 30 TRP HA . . 5.320 4.386 4.352 4.461 . 0 0 "[ . 1 . 2]" 1
166 1 8 PHE HA 1 8 PHE QE . . 5.000 4.516 4.388 4.755 . 0 0 "[ . 1 . 2]" 1
167 1 8 PHE HA 1 30 TRP HE3 . . 5.200 2.993 2.853 3.443 . 0 0 "[ . 1 . 2]" 1
168 1 7 ALA HA 1 31 CYS HB2 . . 4.930 2.127 1.990 2.261 . 0 0 "[ . 1 . 2]" 1
169 1 7 ALA MB 1 8 PHE QE . . 4.620 3.434 2.606 4.326 . 0 0 "[ . 1 . 2]" 1
170 1 7 ALA MB 1 31 CYS HB2 . . 5.220 3.785 3.600 3.916 . 0 0 "[ . 1 . 2]" 1
171 1 5 LEU HA 1 5 LEU MD2 . . 3.100 2.149 2.012 2.335 . 0 0 "[ . 1 . 2]" 1
172 1 8 PHE HA 1 30 TRP HB2 . . 4.010 2.012 1.997 2.066 . 0 0 "[ . 1 . 2]" 1
173 1 8 PHE HA 1 30 TRP HB3 . . 5.140 3.495 3.456 3.616 . 0 0 "[ . 1 . 2]" 1
174 1 4 CYS H 1 4 CYS HB3 . . 3.480 3.140 2.644 3.436 . 0 0 "[ . 1 . 2]" 1
175 1 4 CYS H 1 4 CYS HB2 . . 4.020 3.758 3.604 3.960 . 0 0 "[ . 1 . 2]" 1
176 1 5 LEU H 1 5 LEU HB2 . . 3.170 2.338 2.267 2.375 . 0 0 "[ . 1 . 2]" 1
177 1 5 LEU H 1 5 LEU HB3 . . 3.600 3.585 3.547 3.602 0.002 5 0 "[ . 1 . 2]" 1
178 1 5 LEU H 1 5 LEU MD1 . . 4.160 3.729 3.590 3.867 . 0 0 "[ . 1 . 2]" 1
179 1 5 LEU H 1 5 LEU MD2 . . 4.080 3.878 3.641 4.080 . 1 0 "[ . 1 . 2]" 1
180 1 5 LEU H 1 5 LEU HG . . 3.070 2.831 2.541 3.063 . 0 0 "[ . 1 . 2]" 1
181 1 7 ALA H 1 7 ALA MB . . 2.870 2.136 2.041 2.303 . 0 0 "[ . 1 . 2]" 1
182 1 9 SER H 1 9 SER QB . . 2.870 2.331 2.277 2.468 . 0 0 "[ . 1 . 2]" 1
183 1 10 ARG H 1 10 ARG HD2 . . 5.500 4.484 3.467 5.468 . 0 0 "[ . 1 . 2]" 1
184 1 10 ARG H 1 10 ARG HD3 . . 5.500 4.620 3.438 5.459 . 0 0 "[ . 1 . 2]" 1
185 1 10 ARG H 1 10 ARG HG3 . . 4.740 3.952 2.852 4.514 . 0 0 "[ . 1 . 2]" 1
186 1 11 CYS H 1 11 CYS HA . . 2.930 2.842 2.818 2.879 . 0 0 "[ . 1 . 2]" 1
187 1 11 CYS H 1 11 CYS HB3 . . 3.870 3.391 3.336 3.429 . 0 0 "[ . 1 . 2]" 1
188 1 14 LYS H 1 14 LYS HB2 . . 3.870 2.662 2.239 3.640 . 0 0 "[ . 1 . 2]" 1
189 1 13 PRO HG2 1 14 LYS H . . 3.420 2.350 2.348 2.353 . 0 0 "[ . 1 . 2]" 1
190 1 14 LYS H 1 14 LYS HB3 . . 3.870 3.065 2.664 3.658 . 0 0 "[ . 1 . 2]" 1
191 1 15 ASN H 1 15 ASN HB2 . . 3.900 2.639 2.396 3.741 . 0 0 "[ . 1 . 2]" 1
192 1 15 ASN H 1 15 ASN HB3 . . 3.900 3.375 2.683 3.751 . 0 0 "[ . 1 . 2]" 1
193 1 16 ASP H 1 16 ASP HB2 . . 2.990 2.824 2.815 2.843 . 0 0 "[ . 1 . 2]" 1
194 1 16 ASP H 1 16 ASP HB3 . . 2.990 2.270 2.257 2.279 . 0 0 "[ . 1 . 2]" 1
195 1 17 LYS H 1 17 LYS HB2 . . 3.840 2.766 2.454 3.790 . 0 0 "[ . 1 . 2]" 1
196 1 17 LYS H 1 17 LYS HB3 . . 3.840 3.372 2.647 3.741 . 0 0 "[ . 1 . 2]" 1
197 1 18 CYS H 1 18 CYS HB3 . . 3.890 3.764 3.761 3.766 . 0 0 "[ . 1 . 2]" 1
198 1 22 TYR H 1 22 TYR HB3 . . 3.830 3.691 3.676 3.698 . 0 0 "[ . 1 . 2]" 1
199 1 23 LYS H 1 23 LYS HB2 . . 3.780 3.139 2.779 3.367 . 0 0 "[ . 1 . 2]" 1
200 1 23 LYS H 1 23 LYS HB3 . . 3.780 3.152 2.938 3.742 . 0 0 "[ . 1 . 2]" 1
201 1 24 CYS H 1 24 CYS HB3 . . 3.390 2.765 2.717 2.839 . 0 0 "[ . 1 . 2]" 1
202 1 24 CYS H 1 24 CYS HB2 . . 3.340 2.733 2.528 2.783 . 0 0 "[ . 1 . 2]" 1
203 1 25 SER H 1 25 SER HB2 . . 3.690 2.188 2.132 2.633 . 0 0 "[ . 1 . 2]" 1
204 1 25 SER H 1 25 SER HB3 . . 3.690 3.300 3.124 3.637 . 0 0 "[ . 1 . 2]" 1
205 1 27 LYS H 1 27 LYS HB2 . . 3.580 2.346 2.184 3.587 0.007 20 0 "[ . 1 . 2]" 1
206 1 27 LYS H 1 27 LYS HB3 . . 3.580 3.138 2.623 3.579 . 0 0 "[ . 1 . 2]" 1
207 1 27 LYS H 1 27 LYS HG3 . . 4.920 3.748 2.357 4.506 . 0 0 "[ . 1 . 2]" 1
208 1 27 LYS H 1 28 ASP HB2 . . 5.500 5.152 4.892 5.218 . 0 0 "[ . 1 . 2]" 1
209 1 28 ASP H 1 28 ASP HB2 . . 3.430 2.250 2.211 2.337 . 0 0 "[ . 1 . 2]" 1
210 1 28 ASP H 1 28 ASP HB3 . . 3.960 3.462 3.434 3.533 . 0 0 "[ . 1 . 2]" 1
211 1 29 LEU H 1 29 LEU HA . . 2.600 2.274 2.273 2.275 . 0 0 "[ . 1 . 2]" 1
212 1 29 LEU H 1 29 LEU HB2 . . 4.140 3.676 3.665 3.693 . 0 0 "[ . 1 . 2]" 1
213 1 29 LEU H 1 29 LEU HB3 . . 4.140 4.015 4.012 4.019 . 0 0 "[ . 1 . 2]" 1
214 1 29 LEU H 1 29 LEU HG . . 3.650 2.756 2.716 2.777 . 0 0 "[ . 1 . 2]" 1
215 1 31 CYS H 1 31 CYS HB3 . . 3.700 3.693 3.686 3.699 . 0 0 "[ . 1 . 2]" 1
216 1 31 CYS H 1 31 CYS HB2 . . 3.670 2.655 2.648 2.660 . 0 0 "[ . 1 . 2]" 1
217 1 33 TYR H 1 33 TYR QB . . 2.840 2.519 2.424 2.568 . 0 0 "[ . 1 . 2]" 1
218 1 33 TYR HA 1 34 LYS H . . 2.710 2.160 2.153 2.178 . 0 0 "[ . 1 . 2]" 1
219 1 33 TYR QB 1 34 LYS H . . 3.860 3.132 3.042 3.165 . 0 0 "[ . 1 . 2]" 1
220 1 35 ILE H 1 35 ILE HG13 . . 4.080 2.504 2.064 2.858 . 0 0 "[ . 1 . 2]" 1
221 1 34 LYS HB3 1 36 TRP H . . 5.110 5.065 4.592 5.136 0.026 15 0 "[ . 1 . 2]" 1
222 1 35 ILE HB 1 36 TRP H . . 4.000 3.451 3.278 4.060 0.060 15 0 "[ . 1 . 2]" 1
223 1 35 ILE HA 1 36 TRP H . . 3.020 2.148 2.138 2.176 . 0 0 "[ . 1 . 2]" 1
224 1 23 LYS HB2 1 24 CYS H . . 5.040 4.183 4.071 4.357 . 0 0 "[ . 1 . 2]" 1
225 1 23 LYS HA 1 24 CYS H . . 3.220 2.224 2.172 2.238 . 0 0 "[ . 1 . 2]" 1
226 1 24 CYS H 1 25 SER H . . 4.940 4.095 3.940 4.305 . 0 0 "[ . 1 . 2]" 1
227 1 16 ASP HA 1 17 LYS H . . 2.900 2.154 2.138 2.161 . 0 0 "[ . 1 . 2]" 1
228 1 34 LYS H 1 35 ILE H . . 4.450 4.326 4.104 4.445 . 0 0 "[ . 1 . 2]" 1
229 1 22 TYR QD 1 34 LYS H . . 4.450 3.972 3.861 4.102 . 0 0 "[ . 1 . 2]" 1
230 1 33 TYR QD 1 34 LYS H . . 4.700 4.030 3.894 4.109 . 0 0 "[ . 1 . 2]" 1
231 1 33 TYR H 1 33 TYR QD . . 3.800 2.102 2.032 2.173 . 0 0 "[ . 1 . 2]" 1
232 1 25 SER H 1 30 TRP H . . 3.760 3.577 3.376 3.747 . 0 0 "[ . 1 . 2]" 1
233 1 25 SER H 1 28 ASP H . . 5.290 5.077 5.004 5.198 . 0 0 "[ . 1 . 2]" 1
234 1 25 SER H 1 26 SER H . . 4.910 4.533 4.463 4.553 . 0 0 "[ . 1 . 2]" 1
235 1 15 ASN HA 1 16 ASP H . . 3.130 2.821 2.763 2.840 . 0 0 "[ . 1 . 2]" 1
236 1 9 SER QB 1 10 ARG H . . 3.520 3.291 2.664 3.446 . 0 0 "[ . 1 . 2]" 1
237 1 9 SER HA 1 10 ARG H . . 2.670 2.292 2.275 2.301 . 0 0 "[ . 1 . 2]" 1
238 1 24 CYS HB3 1 25 SER H . . 4.380 4.311 4.211 4.375 . 0 0 "[ . 1 . 2]" 1
239 1 24 CYS HB2 1 25 SER H . . 4.670 4.567 4.486 4.618 . 0 0 "[ . 1 . 2]" 1
240 1 25 SER H 1 32 LYS HB2 . . 4.530 4.379 4.033 4.534 0.004 19 0 "[ . 1 . 2]" 1
241 1 25 SER H 1 32 LYS HG3 . . 4.270 3.633 3.457 3.898 . 0 0 "[ . 1 . 2]" 1
242 1 25 SER H 1 28 ASP HB2 . . 5.500 5.496 5.444 5.531 0.031 20 0 "[ . 1 . 2]" 1
243 1 5 LEU MD2 1 10 ARG H . . 4.960 3.840 3.573 4.115 . 0 0 "[ . 1 . 2]" 1
244 1 32 LYS HB2 1 33 TYR H . . 4.620 3.978 3.862 4.162 . 0 0 "[ . 1 . 2]" 1
245 1 32 LYS QD 1 33 TYR H . . 4.860 4.173 3.602 4.857 . 0 0 "[ . 1 . 2]" 1
246 1 32 LYS HB3 1 33 TYR H . . 4.030 2.895 2.761 3.150 . 0 0 "[ . 1 . 2]" 1
247 1 32 LYS HA 1 33 TYR H . . 3.360 2.238 2.173 2.276 . 0 0 "[ . 1 . 2]" 1
248 1 25 SER HA 1 26 SER H . . 3.490 2.168 2.140 2.180 . 0 0 "[ . 1 . 2]" 1
249 1 22 TYR HA 1 34 LYS H . . 3.420 2.647 2.592 2.720 . 0 0 "[ . 1 . 2]" 1
250 1 31 CYS HB2 1 32 LYS H . . 3.930 3.894 3.793 3.938 0.008 18 0 "[ . 1 . 2]" 1
251 1 5 LEU MD1 1 17 LYS H . . 4.130 3.254 2.821 3.501 . 0 0 "[ . 1 . 2]" 1
252 1 24 CYS HA 1 32 LYS H . . 4.120 3.718 3.500 3.777 . 0 0 "[ . 1 . 2]" 1
253 1 3 ASP H 1 4 CYS H . . 3.920 3.835 3.628 3.969 0.049 18 0 "[ . 1 . 2]" 1
254 1 17 LYS H 1 18 CYS H . . 3.430 3.404 3.321 3.438 0.008 3 0 "[ . 1 . 2]" 1
255 1 5 LEU MD1 1 18 CYS H . . 4.820 4.473 4.200 4.817 . 0 0 "[ . 1 . 2]" 1
256 1 5 LEU HB2 1 18 CYS H . . 4.580 4.499 4.379 4.580 . 0 0 "[ . 1 . 2]" 1
257 1 18 CYS H 1 22 TYR HB2 . . 5.500 5.490 5.457 5.507 0.007 14 0 "[ . 1 . 2]" 1
258 1 16 ASP HA 1 18 CYS H . . 4.840 4.497 4.468 4.573 . 0 0 "[ . 1 . 2]" 1
259 1 17 LYS HA 1 18 CYS H . . 3.560 2.449 2.446 2.454 . 0 0 "[ . 1 . 2]" 1
260 1 5 LEU H 1 18 CYS HB3 . . 4.880 4.216 4.008 4.560 . 0 0 "[ . 1 . 2]" 1
261 1 4 CYS HB2 1 5 LEU H . . 3.350 2.397 2.069 2.800 . 0 0 "[ . 1 . 2]" 1
262 1 4 CYS HA 1 5 LEU H . . 3.260 2.429 2.264 2.580 . 0 0 "[ . 1 . 2]" 1
263 1 5 LEU H 1 19 CYS H . . 4.100 2.922 2.587 3.286 . 0 0 "[ . 1 . 2]" 1
264 1 11 CYS H 1 30 TRP HA . . 3.310 3.157 2.874 3.312 0.002 14 0 "[ . 1 . 2]" 1
265 1 6 GLY H 1 7 ALA H . . 4.520 4.336 4.106 4.491 . 0 0 "[ . 1 . 2]" 1
266 1 7 ALA H 1 22 TYR QE . . 5.000 4.674 4.551 4.840 . 0 0 "[ . 1 . 2]" 1
267 1 26 SER H 1 27 LYS H . . 4.190 2.535 2.531 2.558 . 0 0 "[ . 1 . 2]" 1
268 1 31 CYS H 1 32 LYS H . . 4.810 4.526 4.517 4.551 . 0 0 "[ . 1 . 2]" 1
269 1 30 TRP H 1 31 CYS H . . 4.650 4.363 4.359 4.366 . 0 0 "[ . 1 . 2]" 1
270 1 9 SER H 1 31 CYS H . . 3.970 2.430 2.389 2.498 . 0 0 "[ . 1 . 2]" 1
271 1 30 TRP HA 1 31 CYS H . . 2.820 2.673 2.667 2.682 . 0 0 "[ . 1 . 2]" 1
272 1 10 ARG HA 1 31 CYS H . . 5.430 5.223 5.140 5.265 . 0 0 "[ . 1 . 2]" 1
273 1 25 SER HA 1 27 LYS H . . 4.500 3.714 3.494 3.746 . 0 0 "[ . 1 . 2]" 1
274 1 6 GLY HA3 1 7 ALA H . . 3.230 2.370 2.215 2.519 . 0 0 "[ . 1 . 2]" 1
275 1 11 CYS H 1 29 LEU HA . . 4.840 4.768 4.641 4.842 0.002 2 0 "[ . 1 . 2]" 1
276 1 10 ARG QB 1 11 CYS H . . 4.190 3.467 3.095 3.774 . 0 0 "[ . 1 . 2]" 1
277 1 10 ARG HG2 1 11 CYS H . . 4.680 3.905 2.935 4.681 0.001 4 0 "[ . 1 . 2]" 1
278 1 11 CYS H 1 29 LEU MD1 . . 5.500 5.410 5.352 5.458 . 0 0 "[ . 1 . 2]" 1
279 1 11 CYS H 1 29 LEU MD2 . . 5.500 5.325 5.214 5.385 . 0 0 "[ . 1 . 2]" 1
280 1 30 TRP HB2 1 31 CYS H . . 3.170 1.948 1.941 1.953 . 0 0 "[ . 1 . 2]" 1
281 1 30 TRP HB3 1 31 CYS H . . 3.750 3.492 3.478 3.497 . 0 0 "[ . 1 . 2]" 1
282 1 9 SER QB 1 31 CYS H . . 4.180 3.950 3.903 4.027 . 0 0 "[ . 1 . 2]" 1
283 1 8 PHE HA 1 31 CYS H . . 4.170 2.643 2.446 2.753 . 0 0 "[ . 1 . 2]" 1
284 1 9 SER HA 1 31 CYS H . . 5.180 4.607 4.524 4.649 . 0 0 "[ . 1 . 2]" 1
285 1 24 CYS HA 1 31 CYS H . . 5.500 4.965 4.803 5.015 . 0 0 "[ . 1 . 2]" 1
286 1 23 LYS H 1 24 CYS H . . 4.830 4.291 4.176 4.310 . 0 0 "[ . 1 . 2]" 1
287 1 22 TYR H 1 23 LYS H . . 4.620 4.400 4.398 4.402 . 0 0 "[ . 1 . 2]" 1
288 1 23 LYS H 1 34 LYS H . . 4.650 4.621 4.574 4.646 . 0 0 "[ . 1 . 2]" 1
289 1 22 TYR QD 1 23 LYS H . . 3.890 3.185 3.116 3.211 . 0 0 "[ . 1 . 2]" 1
290 1 22 TYR HA 1 23 LYS H . . 2.990 2.641 2.640 2.643 . 0 0 "[ . 1 . 2]" 1
291 1 23 LYS H 1 33 TYR HA . . 4.170 4.094 3.967 4.152 . 0 0 "[ . 1 . 2]" 1
292 1 22 TYR HB3 1 23 LYS H . . 4.020 1.936 1.932 1.939 . 0 0 "[ . 1 . 2]" 1
293 1 22 TYR HB2 1 23 LYS H . . 3.460 3.348 3.338 3.374 . 0 0 "[ . 1 . 2]" 1
294 1 14 LYS HB2 1 15 ASN H . . 4.120 3.365 2.684 3.798 . 0 0 "[ . 1 . 2]" 1
295 1 14 LYS HB3 1 15 ASN H . . 4.120 3.306 2.690 3.987 . 0 0 "[ . 1 . 2]" 1
296 1 14 LYS QG 1 15 ASN H . . 4.580 3.784 1.922 4.562 . 0 0 "[ . 1 . 2]" 1
297 1 22 TYR H 1 34 LYS HB2 . . 5.300 5.097 4.462 5.282 . 0 0 "[ . 1 . 2]" 1
298 1 7 ALA MB 1 9 SER H . . 4.650 4.354 4.291 4.391 . 0 0 "[ . 1 . 2]" 1
299 1 15 ASN H 1 16 ASP HA . . 4.510 4.452 4.403 4.490 . 0 0 "[ . 1 . 2]" 1
300 1 12 SER HB2 1 15 ASN H . . 4.150 2.951 2.043 4.000 . 0 0 "[ . 1 . 2]" 1
301 1 12 SER HB3 1 15 ASN H . . 4.150 2.843 2.420 4.057 . 0 0 "[ . 1 . 2]" 1
302 1 14 LYS H 1 15 ASN H . . 3.040 2.332 2.265 2.389 . 0 0 "[ . 1 . 2]" 1
303 1 15 ASN H 1 16 ASP H . . 3.670 2.856 2.831 2.890 . 0 0 "[ . 1 . 2]" 1
304 1 22 TYR H 1 22 TYR QD . . 3.530 3.328 3.283 3.380 . 0 0 "[ . 1 . 2]" 1
305 1 12 SER H 1 17 LYS H . . 4.690 3.921 3.808 4.057 . 0 0 "[ . 1 . 2]" 1
306 1 27 LYS H 1 28 ASP H . . 3.270 2.997 2.710 3.021 . 0 0 "[ . 1 . 2]" 1
307 1 8 PHE H 1 9 SER H . . 3.500 2.628 2.607 2.657 . 0 0 "[ . 1 . 2]" 1
308 1 8 PHE H 1 30 TRP HD1 . . 5.490 5.495 5.489 5.520 0.030 19 0 "[ . 1 . 2]" 1
309 1 8 PHE H 1 22 TYR QD . . 5.500 5.330 5.081 5.418 . 0 0 "[ . 1 . 2]" 1
310 1 8 PHE H 1 8 PHE QD . . 4.160 3.009 2.250 3.524 . 0 0 "[ . 1 . 2]" 1
311 1 7 ALA H 1 8 PHE H . . 4.770 4.592 4.558 4.615 . 0 0 "[ . 1 . 2]" 1
312 1 3 ASP HA 1 4 CYS H . . 2.890 2.235 2.158 2.313 . 0 0 "[ . 1 . 2]" 1
313 1 20 PRO HA 1 22 TYR H . . 4.030 3.169 3.149 3.185 . 0 0 "[ . 1 . 2]" 1
314 1 7 ALA HA 1 9 SER H . . 3.440 3.335 3.278 3.369 . 0 0 "[ . 1 . 2]" 1
315 1 12 SER H 1 12 SER HB2 . . 3.930 2.714 2.330 3.532 . 0 0 "[ . 1 . 2]" 1
316 1 12 SER H 1 12 SER HB3 . . 3.930 3.313 2.273 3.755 . 0 0 "[ . 1 . 2]" 1
317 1 12 SER H 1 16 ASP HA . . 4.370 3.095 2.957 3.220 . 0 0 "[ . 1 . 2]" 1
318 1 11 CYS HB2 1 12 SER H . . 3.120 2.635 2.498 2.723 . 0 0 "[ . 1 . 2]" 1
319 1 11 CYS HB3 1 12 SER H . . 4.010 3.956 3.870 4.008 . 0 0 "[ . 1 . 2]" 1
320 1 13 PRO HB2 1 14 LYS H . . 4.600 3.318 3.317 3.321 . 0 0 "[ . 1 . 2]" 1
321 1 5 LEU MD1 1 12 SER H . . 5.160 4.730 4.465 4.920 . 0 0 "[ . 1 . 2]" 1
322 1 7 ALA MB 1 8 PHE H . . 3.320 2.873 2.768 2.959 . 0 0 "[ . 1 . 2]" 1
323 1 20 PRO HB3 1 21 ASN H . . 4.380 3.522 3.517 3.528 . 0 0 "[ . 1 . 2]" 1
324 1 20 PRO HB2 1 21 ASN H . . 4.380 2.744 2.734 2.754 . 0 0 "[ . 1 . 2]" 1
325 1 12 SER HB2 1 14 LYS H . . 4.760 3.736 2.477 4.009 . 0 0 "[ . 1 . 2]" 1
326 1 27 LYS HB3 1 28 ASP H . . 3.690 2.561 2.106 3.862 0.172 20 0 "[ . 1 . 2]" 1
327 1 11 CYS HA 1 12 SER H . . 3.340 2.341 2.305 2.398 . 0 0 "[ . 1 . 2]" 1
328 1 12 SER HA 1 14 LYS H . . 4.810 4.258 4.254 4.259 . 0 0 "[ . 1 . 2]" 1
329 1 21 ASN H 1 22 TYR H . . 3.410 2.566 2.559 2.569 . 0 0 "[ . 1 . 2]" 1
330 1 29 LEU H 1 30 TRP H . . 3.110 2.673 2.660 2.693 . 0 0 "[ . 1 . 2]" 1
331 1 8 PHE H 1 9 SER HA . . 5.360 5.250 5.236 5.273 . 0 0 "[ . 1 . 2]" 1
332 1 20 PRO HA 1 21 ASN H . . 2.980 2.351 2.347 2.354 . 0 0 "[ . 1 . 2]" 1
333 1 6 GLY H 1 9 SER QB . . 3.900 2.654 2.358 3.157 . 0 0 "[ . 1 . 2]" 1
334 1 5 LEU HA 1 6 GLY H . . 2.670 2.300 2.234 2.413 . 0 0 "[ . 1 . 2]" 1
335 1 5 LEU HB2 1 6 GLY H . . 4.430 3.938 3.741 4.114 . 0 0 "[ . 1 . 2]" 1
336 1 5 LEU HB3 1 6 GLY H . . 3.800 2.706 2.411 2.920 . 0 0 "[ . 1 . 2]" 1
337 1 5 LEU MD2 1 6 GLY H . . 3.850 2.934 2.698 3.216 . 0 0 "[ . 1 . 2]" 1
338 1 28 ASP HB2 1 30 TRP H . . 3.740 3.719 3.684 3.739 . 0 0 "[ . 1 . 2]" 1
339 1 27 LYS H 1 29 LEU H . . 4.200 3.598 3.466 3.625 . 0 0 "[ . 1 . 2]" 1
340 1 28 ASP H 1 29 LEU H . . 3.070 2.151 2.040 2.213 . 0 0 "[ . 1 . 2]" 1
341 1 35 ILE H 1 35 ILE HB . . 3.820 3.697 2.791 3.821 0.001 14 0 "[ . 1 . 2]" 1
342 1 18 CYS HB3 1 23 LYS H . . 5.240 5.260 5.254 5.269 0.029 17 0 "[ . 1 . 2]" 1
343 1 23 LYS H 1 34 LYS HB2 . . 4.500 4.372 4.212 4.499 . 0 0 "[ . 1 . 2]" 1
344 1 6 GLY HA2 1 7 ALA H . . 3.230 2.789 2.607 3.002 . 0 0 "[ . 1 . 2]" 1
345 1 32 LYS H 1 32 LYS HB3 . . 3.890 3.826 3.742 3.859 . 0 0 "[ . 1 . 2]" 1
346 1 10 ARG H 1 10 ARG QB . . 2.720 2.227 2.045 2.361 . 0 0 "[ . 1 . 2]" 1
347 1 14 LYS H 1 14 LYS QG . . 4.180 3.141 1.937 4.103 . 0 0 "[ . 1 . 2]" 1
348 1 13 PRO HB3 1 14 LYS H . . 4.600 4.131 4.130 4.132 . 0 0 "[ . 1 . 2]" 1
349 1 5 LEU H 1 18 CYS H . . 5.170 4.725 4.566 4.928 . 0 0 "[ . 1 . 2]" 1
350 1 27 LYS H 1 27 LYS HG2 . . 4.920 3.994 1.947 4.621 . 0 0 "[ . 1 . 2]" 1
351 1 28 ASP H 1 30 TRP HE1 . . 4.490 3.980 3.895 4.039 . 0 0 "[ . 1 . 2]" 1
352 1 32 LYS H 1 32 LYS HB2 . . 3.580 2.725 2.615 2.781 . 0 0 "[ . 1 . 2]" 1
353 1 31 CYS HB3 1 32 LYS H . . 4.470 3.036 2.907 3.101 . 0 0 "[ . 1 . 2]" 1
354 1 35 ILE H 1 35 ILE MG . . 3.870 3.300 3.126 3.909 0.039 15 0 "[ . 1 . 2]" 1
355 1 35 ILE H 1 35 ILE MD . . 4.230 3.875 3.757 3.992 . 0 0 "[ . 1 . 2]" 1
356 1 33 TYR QD 1 35 ILE H . . 4.690 4.485 4.118 4.690 . 0 0 "[ . 1 . 2]" 1
357 1 30 TRP HE1 1 32 LYS QD . . 4.410 2.239 1.938 2.598 . 0 0 "[ . 1 . 2]" 1
358 1 28 ASP HB2 1 30 TRP HE1 . . 4.890 2.546 2.491 2.667 . 0 0 "[ . 1 . 2]" 1
359 1 28 ASP HB3 1 30 TRP HE1 . . 4.490 3.603 3.447 3.957 . 0 0 "[ . 1 . 2]" 1
360 1 34 LYS HA 1 35 ILE H . . 2.890 2.187 2.142 2.226 . 0 0 "[ . 1 . 2]" 1
361 1 34 LYS HB3 1 35 ILE H . . 3.870 3.222 3.032 3.492 . 0 0 "[ . 1 . 2]" 1
362 1 2 GLU HA 1 3 ASP H . . 3.070 2.202 2.137 2.428 . 0 0 "[ . 1 . 2]" 1
363 1 34 LYS H 1 34 LYS HB2 . . 3.090 2.580 2.337 2.729 . 0 0 "[ . 1 . 2]" 1
364 1 34 LYS H 1 34 LYS HG2 . . 3.880 3.709 3.434 3.823 . 0 0 "[ . 1 . 2]" 1
365 1 5 LEU H 1 6 GLY H . . 4.820 4.588 4.551 4.631 . 0 0 "[ . 1 . 2]" 1
366 1 9 SER H 1 10 ARG H . . 4.950 4.587 4.581 4.595 . 0 0 "[ . 1 . 2]" 1
367 1 10 ARG H 1 11 CYS H . . 4.610 4.553 4.500 4.582 . 0 0 "[ . 1 . 2]" 1
368 1 11 CYS H 1 12 SER H . . 5.110 4.317 4.278 4.370 . 0 0 "[ . 1 . 2]" 1
369 1 16 ASP H 1 17 LYS H . . 4.700 4.380 4.353 4.460 . 0 0 "[ . 1 . 2]" 1
370 1 21 ASN H 1 22 TYR QD . . 4.780 4.693 4.675 4.738 . 0 0 "[ . 1 . 2]" 1
371 1 19 CYS H 1 22 TYR QD . . 5.360 3.934 3.916 4.036 . 0 0 "[ . 1 . 2]" 1
372 1 19 CYS H 1 22 TYR QE . . 5.500 4.790 4.730 4.965 . 0 0 "[ . 1 . 2]" 1
373 1 18 CYS H 1 19 CYS H . . 4.960 4.492 4.490 4.493 . 0 0 "[ . 1 . 2]" 1
374 1 28 ASP H 1 30 TRP H . . 4.420 3.872 3.653 3.919 . 0 0 "[ . 1 . 2]" 1
375 1 29 LEU HB2 1 30 TRP H . . 4.950 4.215 4.199 4.245 . 0 0 "[ . 1 . 2]" 1
376 1 29 LEU HB3 1 30 TRP H . . 4.950 4.477 4.466 4.483 . 0 0 "[ . 1 . 2]" 1
377 1 29 LEU MD1 1 30 TRP H . . 5.500 5.489 5.455 5.510 0.010 19 0 "[ . 1 . 2]" 1
378 1 29 LEU MD2 1 30 TRP H . . 5.500 4.760 4.710 4.843 . 0 0 "[ . 1 . 2]" 1
379 1 28 ASP HB3 1 30 TRP H . . 4.460 3.613 3.493 3.897 . 0 0 "[ . 1 . 2]" 1
380 1 8 PHE H 1 32 LYS H . . 5.010 4.575 4.326 4.690 . 0 0 "[ . 1 . 2]" 1
381 1 25 SER H 1 32 LYS H . . 4.680 4.456 4.050 4.684 0.004 17 0 "[ . 1 . 2]" 1
382 1 32 LYS H 1 33 TYR H . . 4.900 4.385 4.295 4.417 . 0 0 "[ . 1 . 2]" 1
383 1 33 TYR H 1 34 LYS H . . 4.620 4.543 4.525 4.575 . 0 0 "[ . 1 . 2]" 1
384 1 36 TRP H 1 36 TRP HD1 . . 4.660 3.427 2.110 4.695 0.035 10 0 "[ . 1 . 2]" 1
385 1 35 ILE H 1 36 TRP H . . 4.330 4.206 3.942 4.338 0.008 16 0 "[ . 1 . 2]" 1
386 1 22 TYR QD 1 32 LYS H . . 4.520 3.567 3.444 3.614 . 0 0 "[ . 1 . 2]" 1
387 1 31 CYS HA 1 32 LYS H . . 3.360 2.203 2.187 2.241 . 0 0 "[ . 1 . 2]" 1
388 1 27 LYS HB2 1 28 ASP H . . 3.690 2.971 2.276 3.607 . 0 0 "[ . 1 . 2]" 1
389 1 5 LEU MD1 1 31 CYS H . . 5.500 5.487 5.412 5.509 0.009 17 0 "[ . 1 . 2]" 1
390 1 24 CYS HA 1 30 TRP H . . 4.550 4.334 4.286 4.500 . 0 0 "[ . 1 . 2]" 1
391 1 25 SER HA 1 28 ASP H . . 5.490 5.216 4.908 5.276 . 0 0 "[ . 1 . 2]" 1
392 1 25 SER HA 1 29 LEU H . . 5.200 5.119 5.099 5.131 . 0 0 "[ . 1 . 2]" 1
393 1 8 PHE H 1 31 CYS HB2 . . 3.980 2.335 2.040 2.539 . 0 0 "[ . 1 . 2]" 1
394 1 9 SER H 1 31 CYS HB2 . . 4.130 2.460 2.318 2.536 . 0 0 "[ . 1 . 2]" 1
395 1 8 PHE H 1 30 TRP HB2 . . 4.540 3.649 3.607 3.806 . 0 0 "[ . 1 . 2]" 1
396 1 9 SER H 1 30 TRP HB2 . . 4.930 3.357 3.301 3.515 . 0 0 "[ . 1 . 2]" 1
397 1 11 CYS H 1 30 TRP H . . 5.360 5.130 4.874 5.259 . 0 0 "[ . 1 . 2]" 1
398 1 7 ALA HA 1 8 PHE H . . 2.690 2.222 2.205 2.245 . 0 0 "[ . 1 . 2]" 1
399 1 8 PHE H 1 9 SER QB . . 4.780 4.458 4.389 4.754 . 0 0 "[ . 1 . 2]" 1
400 1 24 CYS HA 1 25 SER H . . 2.740 2.186 2.145 2.240 . 0 0 "[ . 1 . 2]" 1
401 1 10 ARG HG3 1 11 CYS H . . 4.680 3.649 2.722 4.460 . 0 0 "[ . 1 . 2]" 1
402 1 12 SER HB3 1 14 LYS H . . 4.760 3.007 2.467 4.183 . 0 0 "[ . 1 . 2]" 1
403 1 5 LEU MD1 1 6 GLY H . . 5.030 4.623 4.435 4.777 . 0 0 "[ . 1 . 2]" 1
404 1 25 SER H 1 31 CYS HA . . 4.280 4.039 3.533 4.173 . 0 0 "[ . 1 . 2]" 1
405 1 32 LYS HG2 1 33 TYR H . . 4.520 4.414 4.161 4.524 0.004 13 0 "[ . 1 . 2]" 1
406 1 30 TRP HE1 1 32 LYS HG2 . . 3.910 3.081 2.923 3.192 . 0 0 "[ . 1 . 2]" 1
407 1 8 PHE HA 1 30 TRP HE1 . . 5.500 5.506 5.501 5.517 0.017 19 0 "[ . 1 . 2]" 1
408 1 30 TRP HD1 1 32 LYS QD . . 4.470 4.076 3.919 4.428 . 0 0 "[ . 1 . 2]" 1
409 1 7 ALA MB 1 22 TYR QE . . 3.380 2.619 2.397 2.874 . 0 0 "[ . 1 . 2]" 1
410 1 22 TYR QE 1 33 TYR QB . . 3.050 2.415 2.075 2.757 . 0 0 "[ . 1 . 2]" 1
411 1 7 ALA HA 1 22 TYR QE . . 4.320 3.942 3.857 4.041 . 0 0 "[ . 1 . 2]" 1
412 1 7 ALA MB 1 22 TYR QD . . 3.980 3.846 3.513 3.982 0.002 8 0 "[ . 1 . 2]" 1
413 1 30 TRP HD1 1 32 LYS HG2 . . 3.890 3.419 3.163 3.746 . 0 0 "[ . 1 . 2]" 1
414 1 19 CYS HB2 1 22 TYR QD . . 4.500 2.871 2.825 2.957 . 0 0 "[ . 1 . 2]" 1
415 1 8 PHE HA 1 30 TRP HD1 . . 4.880 4.661 4.548 4.714 . 0 0 "[ . 1 . 2]" 1
416 1 33 TYR HA 1 33 TYR QD . . 4.180 3.739 3.733 3.741 . 0 0 "[ . 1 . 2]" 1
417 1 33 TYR QD 1 34 LYS HA . . 4.600 3.747 3.585 4.071 . 0 0 "[ . 1 . 2]" 1
418 1 22 TYR QE 1 33 TYR H . . 4.300 3.819 3.582 4.014 . 0 0 "[ . 1 . 2]" 1
419 1 33 TYR H 1 33 TYR QE . . 4.830 4.028 3.993 4.153 . 0 0 "[ . 1 . 2]" 1
420 1 22 TYR HA 1 22 TYR QE . . 4.590 4.470 4.462 4.477 . 0 0 "[ . 1 . 2]" 1
421 1 22 TYR QE 1 33 TYR HA . . 3.830 3.174 3.000 3.373 . 0 0 "[ . 1 . 2]" 1
422 1 22 TYR QD 1 31 CYS HB3 . . 4.110 3.788 3.764 3.803 . 0 0 "[ . 1 . 2]" 1
423 1 30 TRP HH2 1 32 LYS QD . . 4.840 4.556 4.227 4.847 0.007 18 0 "[ . 1 . 2]" 1
424 1 3 ASP H 1 3 ASP QB . . 3.450 2.692 2.490 3.134 . 0 0 "[ . 1 . 2]" 1
425 1 3 ASP QB 1 4 CYS H . . 3.820 3.782 3.664 3.916 0.096 18 0 "[ . 1 . 2]" 1
426 1 5 LEU H 1 17 LYS QB . . 4.670 4.531 4.072 4.672 0.002 10 0 "[ . 1 . 2]" 1
427 1 5 LEU HB2 1 17 LYS QB . . 5.340 4.611 4.302 4.957 . 0 0 "[ . 1 . 2]" 1
428 1 5 LEU HG 1 17 LYS QB . . 4.650 3.861 3.605 4.141 . 0 0 "[ . 1 . 2]" 1
429 1 5 LEU MD1 1 17 LYS QB . . 3.640 2.905 2.540 3.477 . 0 0 "[ . 1 . 2]" 1
430 1 6 GLY QA 1 7 ALA MB . . 4.230 3.759 3.714 3.801 . 0 0 "[ . 1 . 2]" 1
431 1 7 ALA MB 1 8 PHE QB . . 4.830 3.618 3.157 3.751 . 0 0 "[ . 1 . 2]" 1
432 1 8 PHE H 1 8 PHE QB . . 3.590 3.383 3.186 3.417 . 0 0 "[ . 1 . 2]" 1
433 1 8 PHE QB 1 30 TRP HB2 . . 3.990 3.705 3.653 3.781 . 0 0 "[ . 1 . 2]" 1
434 1 8 PHE QB 1 31 CYS H . . 5.050 4.514 4.395 4.591 . 0 0 "[ . 1 . 2]" 1
435 1 10 ARG H 1 10 ARG QG . . 4.160 3.319 2.376 4.057 . 0 0 "[ . 1 . 2]" 1
436 1 10 ARG QB 1 10 ARG QG . . 2.200 2.067 2.008 2.087 . 0 0 "[ . 1 . 2]" 1
437 1 10 ARG QG 1 11 CYS H . . 3.890 3.283 2.697 3.894 0.004 14 0 "[ . 1 . 2]" 1
438 1 11 CYS H 1 29 LEU QB . . 4.670 3.679 3.607 3.733 . 0 0 "[ . 1 . 2]" 1
439 1 12 SER H 1 12 SER QB . . 3.150 2.418 2.243 3.057 . 0 0 "[ . 1 . 2]" 1
440 1 12 SER HA 1 29 LEU QD . . 4.070 3.218 2.999 3.357 . 0 0 "[ . 1 . 2]" 1
441 1 12 SER QB 1 14 LYS H . . 3.960 2.708 2.444 3.627 . 0 0 "[ . 1 . 2]" 1
442 1 12 SER QB 1 15 ASN H . . 3.460 2.460 2.034 3.018 . 0 0 "[ . 1 . 2]" 1
443 1 13 PRO HA 1 16 ASP QB . . 3.510 3.052 2.955 3.173 . 0 0 "[ . 1 . 2]" 1
444 1 13 PRO QB 1 14 LYS H . . 3.900 3.189 3.188 3.192 . 0 0 "[ . 1 . 2]" 1
445 1 13 PRO QB 1 26 SER QB . . 4.180 2.307 2.001 2.497 . 0 0 "[ . 1 . 2]" 1
446 1 13 PRO HG2 1 26 SER QB . . 4.250 3.908 3.718 4.012 . 0 0 "[ . 1 . 2]" 1
447 1 13 PRO HG2 1 29 LEU QD . . 4.580 4.508 4.304 4.583 0.003 8 0 "[ . 1 . 2]" 1
448 1 13 PRO HG3 1 26 SER QB . . 4.420 2.437 2.202 2.550 . 0 0 "[ . 1 . 2]" 1
449 1 13 PRO HG3 1 29 LEU QD . . 3.990 3.463 3.242 3.590 . 0 0 "[ . 1 . 2]" 1
450 1 13 PRO QD 1 14 LYS H . . 4.230 2.601 2.600 2.602 . 0 0 "[ . 1 . 2]" 1
451 1 13 PRO QD 1 26 SER HA . . 4.730 3.045 2.889 3.093 . 0 0 "[ . 1 . 2]" 1
452 1 13 PRO QD 1 29 LEU QD . . 3.170 2.448 2.256 2.558 . 0 0 "[ . 1 . 2]" 1
453 1 14 LYS QB 1 14 LYS QD . . 2.380 2.189 1.981 2.362 . 0 0 "[ . 1 . 2]" 1
454 1 14 LYS QB 1 15 ASN H . . 3.480 2.813 2.635 3.439 . 0 0 "[ . 1 . 2]" 1
455 1 15 ASN H 1 15 ASN QB . . 3.340 2.485 2.364 2.938 . 0 0 "[ . 1 . 2]" 1
456 1 15 ASN H 1 16 ASP QB . . 4.950 4.406 4.390 4.434 . 0 0 "[ . 1 . 2]" 1
457 1 16 ASP HA 1 17 LYS QB . . 4.500 4.303 4.108 4.527 0.027 14 0 "[ . 1 . 2]" 1
458 1 16 ASP QB 1 18 CYS H . . 5.340 4.644 4.613 4.667 . 0 0 "[ . 1 . 2]" 1
459 1 17 LYS H 1 17 LYS QB . . 3.080 2.551 2.414 3.088 0.008 13 0 "[ . 1 . 2]" 1
460 1 17 LYS HA 1 17 LYS QG . . 3.540 2.471 2.110 3.337 . 0 0 "[ . 1 . 2]" 1
461 1 17 LYS QB 1 17 LYS QG . . 2.360 2.054 2.019 2.088 . 0 0 "[ . 1 . 2]" 1
462 1 17 LYS QB 1 17 LYS QD . . 2.780 2.127 1.969 2.253 . 0 0 "[ . 1 . 2]" 1
463 1 23 LYS H 1 23 LYS QB . . 3.070 2.764 2.705 2.789 . 0 0 "[ . 1 . 2]" 1
464 1 23 LYS HA 1 23 LYS QD . . 4.160 3.221 2.086 4.125 . 0 0 "[ . 1 . 2]" 1
465 1 23 LYS QB 1 23 LYS QD . . 2.250 2.165 2.041 2.245 . 0 0 "[ . 1 . 2]" 1
466 1 23 LYS QB 1 23 LYS QE . . 3.880 3.273 2.279 3.737 . 0 0 "[ . 1 . 2]" 1
467 1 23 LYS QB 1 24 CYS H . . 4.290 3.444 2.963 3.600 . 0 0 "[ . 1 . 2]" 1
468 1 23 LYS QB 1 34 LYS HB2 . . 4.330 2.791 2.356 3.110 . 0 0 "[ . 1 . 2]" 1
469 1 23 LYS QB 1 34 LYS HG2 . . 4.200 2.984 2.314 3.265 . 0 0 "[ . 1 . 2]" 1
470 1 23 LYS QG 1 24 CYS H . . 4.120 2.613 2.202 4.100 . 0 0 "[ . 1 . 2]" 1
471 1 23 LYS QD 1 24 CYS H . . 4.920 3.634 2.202 4.793 . 0 0 "[ . 1 . 2]" 1
472 1 25 SER H 1 25 SER QB . . 2.980 2.158 2.102 2.575 . 0 0 "[ . 1 . 2]" 1
473 1 25 SER QB 1 27 LYS H . . 3.990 2.656 2.497 2.898 . 0 0 "[ . 1 . 2]" 1
474 1 25 SER QB 1 28 ASP H . . 3.510 2.839 2.670 2.964 . 0 0 "[ . 1 . 2]" 1
475 1 25 SER QB 1 28 ASP HB2 . . 3.980 3.807 3.407 3.988 0.008 1 0 "[ . 1 . 2]" 1
476 1 25 SER QB 1 28 ASP HB3 . . 5.340 5.102 4.721 5.344 0.004 17 0 "[ . 1 . 2]" 1
477 1 25 SER QB 1 29 LEU H . . 4.150 3.641 3.504 3.722 . 0 0 "[ . 1 . 2]" 1
478 1 25 SER QB 1 30 TRP H . . 4.300 3.937 3.444 4.040 . 0 0 "[ . 1 . 2]" 1
479 1 25 SER QB 1 32 LYS HB2 . . 4.430 4.167 3.948 4.356 . 0 0 "[ . 1 . 2]" 1
480 1 25 SER QB 1 32 LYS HB3 . . 5.290 5.253 5.095 5.301 0.011 20 0 "[ . 1 . 2]" 1
481 1 25 SER QB 1 32 LYS HG2 . . 4.860 4.524 4.155 4.866 0.006 18 0 "[ . 1 . 2]" 1
482 1 25 SER QB 1 32 LYS HG3 . . 5.230 3.062 2.767 3.270 . 0 0 "[ . 1 . 2]" 1
483 1 25 SER QB 1 32 LYS QD . . 4.650 4.208 3.643 4.561 . 0 0 "[ . 1 . 2]" 1
484 1 26 SER HA 1 26 SER QB . . 2.480 2.183 2.166 2.192 . 0 0 "[ . 1 . 2]" 1
485 1 26 SER HA 1 29 LEU QD . . 3.690 2.085 1.974 2.613 . 0 0 "[ . 1 . 2]" 1
486 1 27 LYS H 1 27 LYS QB . . 3.010 2.235 2.128 2.576 . 0 0 "[ . 1 . 2]" 1
487 1 27 LYS H 1 27 LYS QG . . 4.150 3.325 1.938 4.055 . 0 0 "[ . 1 . 2]" 1
488 1 27 LYS HA 1 27 LYS QG . . 3.490 2.470 2.164 3.340 . 0 0 "[ . 1 . 2]" 1
489 1 27 LYS QB 1 28 ASP H . . 3.170 2.237 2.088 3.243 0.073 20 0 "[ . 1 . 2]" 1
490 1 27 LYS QD 1 27 LYS QG . . 2.260 2.054 2.015 2.089 . 0 0 "[ . 1 . 2]" 1
491 1 29 LEU H 1 29 LEU QB . . 3.570 3.403 3.398 3.412 . 0 0 "[ . 1 . 2]" 1
492 1 29 LEU H 1 29 LEU QD . . 3.700 3.199 3.122 3.304 . 0 0 "[ . 1 . 2]" 1
493 1 29 LEU HA 1 29 LEU QD . . 3.230 2.394 2.283 2.555 . 0 0 "[ . 1 . 2]" 1
494 1 29 LEU QB 1 30 TRP H . . 4.210 3.859 3.853 3.872 . 0 0 "[ . 1 . 2]" 1
495 1 29 LEU QB 1 30 TRP HA . . 4.820 4.317 4.312 4.319 . 0 0 "[ . 1 . 2]" 1
496 1 30 TRP HE1 1 32 LYS QE . . 4.960 3.193 2.065 4.592 . 0 0 "[ . 1 . 2]" 1
497 1 32 LYS HB2 1 32 LYS QE . . 4.720 3.134 2.399 3.866 . 0 0 "[ . 1 . 2]" 1
498 1 32 LYS HB3 1 32 LYS QE . . 4.550 2.545 1.982 3.617 . 0 0 "[ . 1 . 2]" 1
499 1 32 LYS QE 1 32 LYS HG2 . . 3.460 3.094 2.283 3.406 . 0 0 "[ . 1 . 2]" 1
500 1 32 LYS QE 1 32 LYS HG3 . . 3.450 2.545 2.141 3.459 0.009 18 0 "[ . 1 . 2]" 1
501 1 34 LYS HA 1 34 LYS QD . . 2.960 2.174 1.985 2.448 . 0 0 "[ . 1 . 2]" 1
502 1 34 LYS HB2 1 34 LYS QD . . 3.670 3.297 3.245 3.392 . 0 0 "[ . 1 . 2]" 1
503 1 34 LYS HB3 1 34 LYS QD . . 2.420 2.265 2.119 2.396 . 0 0 "[ . 1 . 2]" 1
504 1 34 LYS QD 1 35 ILE H . . 4.340 2.921 2.421 3.440 . 0 0 "[ . 1 . 2]" 1
505 1 35 ILE H 1 35 ILE QG . . 3.470 2.182 2.017 2.534 . 0 0 "[ . 1 . 2]" 1
506 1 35 ILE QG 1 36 TRP H . . 5.060 4.319 4.259 4.404 . 0 0 "[ . 1 . 2]" 1
507 1 36 TRP H 1 36 TRP QB . . 3.220 2.556 2.163 3.053 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 9
_Distance_constraint_stats_list.Viol_count 176
_Distance_constraint_stats_list.Viol_total 1251.783
_Distance_constraint_stats_list.Viol_max 0.603
_Distance_constraint_stats_list.Viol_rms 0.2010
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3477
_Distance_constraint_stats_list.Viol_average_violations_only 0.3556
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 4 CYS 18.031 0.601 13 19 "[******-*** *+*******]"
1 11 CYS 23.561 0.603 6 20 [*****+**********-***]
1 18 CYS 20.997 0.571 11 19 "[**-*******+***** ***]"
1 19 CYS 18.031 0.601 13 19 "[******-*** *+*******]"
1 24 CYS 23.561 0.603 6 20 [*****+**********-***]
1 31 CYS 20.997 0.571 11 19 "[**-*******+***** ***]"
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 4 CYS SG 1 19 CYS SG . . 1.960 1.987 1.959 2.044 0.084 19 0 "[ . 1 . 2]" 2
2 1 4 CYS SG 1 19 CYS CB . . 2.900 3.448 3.322 3.501 0.601 13 17 "[******-*** *+*** * *]" 2
3 1 4 CYS CB 1 19 CYS SG . . 2.900 3.226 3.085 3.430 0.530 17 2 "[ . 1 . + -2]" 2
4 1 11 CYS SG 1 24 CYS SG . . 1.960 2.095 1.970 2.102 0.142 13 0 "[ . 1 . 2]" 2
5 1 11 CYS SG 1 24 CYS CB . . 2.900 3.493 3.414 3.503 0.603 6 20 [*****+**********-***] 2
6 1 11 CYS CB 1 24 CYS SG . . 2.900 3.350 3.266 3.436 0.536 17 1 "[ . 1 . + 2]" 2
7 1 18 CYS SG 1 31 CYS SG . . 1.960 2.095 2.046 2.102 0.142 6 0 "[ . 1 . 2]" 2
8 1 18 CYS SG 1 31 CYS CB . . 2.900 3.450 3.391 3.471 0.571 11 19 "[**-*******+***** ***]" 2
9 1 18 CYS CB 1 31 CYS SG . . 2.900 3.264 3.225 3.314 0.414 20 0 "[ . 1 . 2]" 2
stop_
save_
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