NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
466095 |
2wh9   |
16960 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2wh9
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 450
_Distance_constraint_stats_list.Viol_count 424
_Distance_constraint_stats_list.Viol_total 69.405
_Distance_constraint_stats_list.Viol_max 0.069
_Distance_constraint_stats_list.Viol_rms 0.0032
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0082
_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 3 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 CYS 0.120 0.033 19 0 "[ . 1 . 2]"
1 5 GLY 0.104 0.033 19 0 "[ . 1 . 2]"
1 6 GLY 0.064 0.006 19 0 "[ . 1 . 2]"
1 7 PHE 0.246 0.027 9 0 "[ . 1 . 2]"
1 8 TRP 0.441 0.029 12 0 "[ . 1 . 2]"
1 9 TRP 0.029 0.011 12 0 "[ . 1 . 2]"
1 10 LYS 0.067 0.019 12 0 "[ . 1 . 2]"
1 11 CYS 0.042 0.011 5 0 "[ . 1 . 2]"
1 12 GLY 0.018 0.002 10 0 "[ . 1 . 2]"
1 13 SER 0.048 0.008 16 0 "[ . 1 . 2]"
1 14 GLY 0.155 0.018 14 0 "[ . 1 . 2]"
1 15 LYS 0.481 0.026 12 0 "[ . 1 . 2]"
1 16 PRO 0.299 0.026 12 0 "[ . 1 . 2]"
1 17 ALA 0.030 0.006 3 0 "[ . 1 . 2]"
1 18 CYS 0.235 0.017 13 0 "[ . 1 . 2]"
1 19 CYS 0.705 0.069 19 0 "[ . 1 . 2]"
1 20 PRO 0.556 0.055 5 0 "[ . 1 . 2]"
1 21 LYS 0.049 0.019 19 0 "[ . 1 . 2]"
1 22 TYR 0.470 0.069 19 0 "[ . 1 . 2]"
1 23 VAL 0.102 0.014 19 0 "[ . 1 . 2]"
1 24 CYS 0.093 0.014 19 0 "[ . 1 . 2]"
1 25 SER 0.915 0.047 5 0 "[ . 1 . 2]"
1 26 PRO 0.865 0.047 5 0 "[ . 1 . 2]"
1 27 LYS 0.033 0.019 1 0 "[ . 1 . 2]"
1 28 TRP 0.103 0.019 1 0 "[ . 1 . 2]"
1 29 GLY 0.002 0.001 15 0 "[ . 1 . 2]"
1 30 LEU 0.329 0.029 12 0 "[ . 1 . 2]"
1 31 CYS 0.011 0.004 12 0 "[ . 1 . 2]"
1 32 ASN 0.086 0.007 19 0 "[ . 1 . 2]"
1 33 PHE 0.090 0.015 7 0 "[ . 1 . 2]"
1 34 PRO 0.099 0.015 7 0 "[ . 1 . 2]"
1 35 MET 0.003 0.003 5 0 "[ . 1 . 2]"
1 36 PRO 0.000 0.000 . 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 22 TYR HA 1 23 VAL H 2.980 . 2.980 2.451 2.307 2.570 . 0 0 "[ . 1 . 2]" 1
2 1 8 TRP H 1 32 ASN HA 4.490 . 4.490 4.479 4.397 4.497 0.007 19 0 "[ . 1 . 2]" 1
3 1 22 TYR HA 1 33 PHE QD 5.440 . 5.440 4.063 3.411 4.547 . 0 0 "[ . 1 . 2]" 1
4 1 7 PHE QE 1 32 ASN HA 5.100 . 5.100 4.852 4.577 5.107 0.007 13 0 "[ . 1 . 2]" 1
5 1 7 PHE QD 1 32 ASN HA 3.900 . 3.900 3.340 3.028 3.863 . 0 0 "[ . 1 . 2]" 1
6 1 22 TYR HA 1 22 TYR QD 3.430 . 3.430 3.023 2.684 3.239 . 0 0 "[ . 1 . 2]" 1
7 1 22 TYR QD 1 32 ASN HA 3.700 . 3.700 2.473 2.094 2.864 . 0 0 "[ . 1 . 2]" 1
8 1 30 LEU HA 1 31 CYS H 2.760 . 2.760 2.297 2.199 2.423 . 0 0 "[ . 1 . 2]" 1
9 1 32 ASN HA 1 33 PHE H 3.180 . 3.180 2.577 2.422 2.663 . 0 0 "[ . 1 . 2]" 1
10 1 11 CYS H 1 30 LEU HA 3.690 . 3.690 2.541 2.290 2.757 . 0 0 "[ . 1 . 2]" 1
11 1 9 TRP H 1 30 LEU HA 4.310 . 4.310 3.932 3.754 4.321 0.011 12 0 "[ . 1 . 2]" 1
12 1 9 TRP H 1 31 CYS HA 4.730 . 4.730 4.053 3.935 4.217 . 0 0 "[ . 1 . 2]" 1
13 1 24 CYS H 1 31 CYS HA 5.500 . 5.500 4.283 4.055 4.534 . 0 0 "[ . 1 . 2]" 1
14 1 31 CYS HA 1 32 ASN H 2.850 . 2.850 2.145 2.140 2.161 . 0 0 "[ . 1 . 2]" 1
15 1 25 SER H 1 31 CYS HA 3.810 . 3.810 3.485 3.248 3.656 . 0 0 "[ . 1 . 2]" 1
16 1 33 PHE HA 1 33 PHE QD 3.580 . 3.580 2.448 2.161 2.770 . 0 0 "[ . 1 . 2]" 1
17 1 24 CYS HA 1 32 ASN H 4.250 . 4.250 3.855 3.595 4.059 . 0 0 "[ . 1 . 2]" 1
18 1 24 CYS HA 1 25 SER H 2.860 . 2.860 2.142 2.136 2.147 . 0 0 "[ . 1 . 2]" 1
19 1 24 CYS HA 1 30 LEU H 5.290 . 5.290 4.041 3.797 4.482 . 0 0 "[ . 1 . 2]" 1
20 1 4 CYS HA 1 5 GLY H 3.180 . 3.180 2.617 2.371 2.803 . 0 0 "[ . 1 . 2]" 1
21 1 12 GLY H 1 15 LYS HA 5.500 . 5.500 5.029 4.831 5.396 . 0 0 "[ . 1 . 2]" 1
22 1 24 CYS HA 1 31 CYS H 5.500 . 5.500 4.449 4.253 4.626 . 0 0 "[ . 1 . 2]" 1
23 1 4 CYS HA 1 17 ALA H 5.500 . 5.500 5.146 3.924 5.505 0.005 17 0 "[ . 1 . 2]" 1
24 1 4 CYS HA 1 19 CYS H 5.270 . 5.270 4.726 4.264 5.271 0.001 19 0 "[ . 1 . 2]" 1
25 1 5 GLY H 1 19 CYS HA 4.700 . 4.700 4.136 3.702 4.459 . 0 0 "[ . 1 . 2]" 1
26 1 28 TRP HA 1 30 LEU H 4.790 . 4.790 4.612 4.477 4.794 0.004 19 0 "[ . 1 . 2]" 1
27 1 19 CYS HA 1 22 TYR QD 5.500 . 5.500 4.606 4.289 4.789 . 0 0 "[ . 1 . 2]" 1
28 1 11 CYS HA 1 12 GLY H 3.340 . 3.340 2.233 2.222 2.390 . 0 0 "[ . 1 . 2]" 1
29 1 10 LYS HA 1 11 CYS H 2.710 . 2.710 2.146 2.137 2.160 . 0 0 "[ . 1 . 2]" 1
30 1 10 LYS HA 1 30 LEU H 5.480 . 5.480 4.810 4.668 5.127 . 0 0 "[ . 1 . 2]" 1
31 1 18 CYS HA 1 19 CYS H 3.300 . 3.300 2.325 2.214 2.680 . 0 0 "[ . 1 . 2]" 1
32 1 5 GLY H 1 18 CYS HA 3.250 . 3.250 1.993 1.941 2.171 . 0 0 "[ . 1 . 2]" 1
33 1 18 CYS HA 1 22 TYR QD 5.500 . 5.500 4.968 4.558 5.304 . 0 0 "[ . 1 . 2]" 1
34 1 25 SER HA 1 27 LYS H 4.660 . 4.660 4.167 4.040 4.354 . 0 0 "[ . 1 . 2]" 1
35 1 23 VAL HA 1 24 CYS H 2.860 . 2.860 2.348 2.316 2.381 . 0 0 "[ . 1 . 2]" 1
36 1 9 TRP HA 1 10 LYS H 3.090 . 3.090 2.195 2.139 2.686 . 0 0 "[ . 1 . 2]" 1
37 1 9 TRP HA 1 9 TRP HD1 3.960 . 3.960 3.303 2.987 3.795 . 0 0 "[ . 1 . 2]" 1
38 1 16 PRO HA 1 17 ALA H 2.800 . 2.800 2.382 2.195 2.642 . 0 0 "[ . 1 . 2]" 1
39 1 25 SER H 1 25 SER HB2 3.690 . 3.690 2.961 2.328 3.569 . 0 0 "[ . 1 . 2]" 1
40 1 25 SER HB2 1 32 ASN HD21 5.500 . 5.500 4.575 3.039 5.172 . 0 0 "[ . 1 . 2]" 1
41 1 20 PRO HA 1 21 LYS H 3.510 . 3.510 3.473 3.440 3.501 . 0 0 "[ . 1 . 2]" 1
42 1 17 ALA HA 1 18 CYS H 2.850 . 2.850 2.392 2.304 2.518 . 0 0 "[ . 1 . 2]" 1
43 1 23 VAL H 1 34 PRO HD2 5.040 . 5.040 4.672 4.374 5.036 . 0 0 "[ . 1 . 2]" 1
44 1 33 PHE QD 1 34 PRO HD2 4.570 . 4.570 3.192 2.660 4.037 . 0 0 "[ . 1 . 2]" 1
45 1 22 TYR QD 1 34 PRO HD2 5.500 . 5.500 4.981 4.272 5.453 . 0 0 "[ . 1 . 2]" 1
46 1 25 SER H 1 26 PRO HD2 5.120 . 5.120 4.950 4.891 5.018 . 0 0 "[ . 1 . 2]" 1
47 1 33 PHE QD 1 34 PRO HD3 4.200 . 4.200 2.819 2.179 3.605 . 0 0 "[ . 1 . 2]" 1
48 1 13 SER HA 1 14 GLY H 2.730 . 2.730 2.242 2.147 2.314 . 0 0 "[ . 1 . 2]" 1
49 1 12 GLY H 1 13 SER HA 5.500 . 5.500 4.911 4.863 4.973 . 0 0 "[ . 1 . 2]" 1
50 1 33 PHE H 1 34 PRO HD3 5.500 . 5.500 4.914 4.783 5.176 . 0 0 "[ . 1 . 2]" 1
51 1 13 SER HA 1 15 LYS H 3.990 . 3.990 3.961 3.852 3.998 0.008 16 0 "[ . 1 . 2]" 1
52 1 5 GLY HA2 1 9 TRP HD1 5.500 . 5.500 5.134 4.412 5.501 0.001 14 0 "[ . 1 . 2]" 1
53 1 19 CYS H 1 20 PRO HD3 5.160 . 5.160 4.905 4.659 5.076 . 0 0 "[ . 1 . 2]" 1
54 1 15 LYS H 1 16 PRO HD2 5.320 . 5.320 4.809 4.622 5.182 . 0 0 "[ . 1 . 2]" 1
55 1 25 SER H 1 26 PRO HD3 5.120 . 5.120 4.850 4.787 4.901 . 0 0 "[ . 1 . 2]" 1
56 1 6 GLY HA3 1 22 TYR H 5.500 . 5.500 5.503 5.499 5.506 0.006 19 0 "[ . 1 . 2]" 1
57 1 6 GLY HA3 1 7 PHE H 3.390 . 3.390 3.082 2.993 3.183 . 0 0 "[ . 1 . 2]" 1
58 1 6 GLY HA3 1 9 TRP HD1 5.500 . 5.500 4.427 3.598 4.806 . 0 0 "[ . 1 . 2]" 1
59 1 6 GLY HA3 1 22 TYR QE 3.560 . 3.560 3.024 2.777 3.219 . 0 0 "[ . 1 . 2]" 1
60 1 6 GLY HA3 1 22 TYR QD 4.550 . 4.550 3.164 2.887 3.412 . 0 0 "[ . 1 . 2]" 1
61 1 25 SER H 1 29 GLY HA3 5.500 . 5.500 4.558 4.414 4.720 . 0 0 "[ . 1 . 2]" 1
62 1 8 TRP HA 1 31 CYS H 4.080 . 4.080 3.420 3.281 3.550 . 0 0 "[ . 1 . 2]" 1
63 1 19 CYS H 1 20 PRO HD2 5.500 . 5.500 4.909 4.707 5.264 . 0 0 "[ . 1 . 2]" 1
64 1 20 PRO HD2 1 21 LYS H 5.140 . 5.140 3.959 3.859 4.077 . 0 0 "[ . 1 . 2]" 1
65 1 8 TRP HA 1 8 TRP HD1 3.620 . 3.620 2.218 2.055 2.442 . 0 0 "[ . 1 . 2]" 1
66 1 15 LYS H 1 16 PRO HD3 5.320 . 5.320 5.059 4.757 5.266 . 0 0 "[ . 1 . 2]" 1
67 1 5 GLY HA3 1 9 TRP HD1 5.500 . 5.500 3.689 3.237 4.171 . 0 0 "[ . 1 . 2]" 1
68 1 19 CYS H 1 19 CYS HB3 3.920 . 3.920 2.210 2.093 2.685 . 0 0 "[ . 1 . 2]" 1
69 1 19 CYS HB3 1 22 TYR H 5.500 . 5.500 3.229 2.395 3.561 . 0 0 "[ . 1 . 2]" 1
70 1 19 CYS HB3 1 21 LYS H 5.500 . 5.500 3.405 2.544 3.643 . 0 0 "[ . 1 . 2]" 1
71 1 19 CYS HB3 1 22 TYR QD 3.420 . 3.420 2.008 1.702 2.150 . 0 0 "[ . 1 . 2]" 1
72 1 19 CYS HB3 1 22 TYR QE 4.400 . 4.400 3.390 3.067 3.782 . 0 0 "[ . 1 . 2]" 1
73 1 33 PHE H 1 33 PHE HB3 3.700 . 3.700 2.443 2.294 2.718 . 0 0 "[ . 1 . 2]" 1
74 1 31 CYS HB3 1 32 ASN H 4.660 . 4.660 4.290 4.166 4.389 . 0 0 "[ . 1 . 2]" 1
75 1 8 TRP H 1 31 CYS HB3 4.720 . 4.720 4.640 4.529 4.723 0.003 14 0 "[ . 1 . 2]" 1
76 1 9 TRP H 1 31 CYS HB3 3.170 . 3.170 2.286 2.144 2.421 . 0 0 "[ . 1 . 2]" 1
77 1 22 TYR QD 1 31 CYS HB3 5.460 . 5.460 5.232 5.104 5.377 . 0 0 "[ . 1 . 2]" 1
78 1 9 TRP HB2 1 10 LYS H 3.900 . 3.900 3.532 2.193 3.852 . 0 0 "[ . 1 . 2]" 1
79 1 5 GLY H 1 9 TRP HB2 5.490 . 5.490 4.982 4.864 5.261 . 0 0 "[ . 1 . 2]" 1
80 1 24 CYS H 1 24 CYS HB2 3.140 . 3.140 2.670 2.547 2.742 . 0 0 "[ . 1 . 2]" 1
81 1 24 CYS HB2 1 25 SER H 4.510 . 4.510 4.194 4.111 4.292 . 0 0 "[ . 1 . 2]" 1
82 1 28 TRP HB2 1 29 GLY H 3.900 . 3.900 2.782 1.993 3.216 . 0 0 "[ . 1 . 2]" 1
83 1 28 TRP H 1 28 TRP HB2 3.880 . 3.880 3.713 3.625 3.823 . 0 0 "[ . 1 . 2]" 1
84 1 28 TRP HB2 1 28 TRP HD1 3.860 . 3.860 3.733 3.607 3.866 0.006 11 0 "[ . 1 . 2]" 1
85 1 22 TYR HB2 1 32 ASN H 4.050 . 4.050 3.086 2.751 3.514 . 0 0 "[ . 1 . 2]" 1
86 1 22 TYR HB2 1 23 VAL H 3.390 . 3.390 2.411 2.234 2.735 . 0 0 "[ . 1 . 2]" 1
87 1 22 TYR H 1 22 TYR HB2 4.060 . 4.060 3.733 3.617 3.799 . 0 0 "[ . 1 . 2]" 1
88 1 18 CYS HB2 1 19 CYS H 3.690 . 3.690 2.797 2.251 3.100 . 0 0 "[ . 1 . 2]" 1
89 1 4 CYS HB2 1 5 GLY H 3.910 . 3.910 3.386 2.532 3.547 . 0 0 "[ . 1 . 2]" 1
90 1 5 GLY H 1 18 CYS HB2 4.130 . 4.130 3.833 3.477 4.069 . 0 0 "[ . 1 . 2]" 1
91 1 18 CYS H 1 18 CYS HB2 3.950 . 3.950 3.613 3.598 3.637 . 0 0 "[ . 1 . 2]" 1
92 1 18 CYS HB2 1 22 TYR H 5.110 . 5.110 4.280 4.130 4.447 . 0 0 "[ . 1 . 2]" 1
93 1 18 CYS HB2 1 22 TYR QD 4.800 . 4.800 4.133 3.988 4.326 . 0 0 "[ . 1 . 2]" 1
94 1 32 ASN H 1 32 ASN HB2 3.950 . 3.950 3.391 3.310 3.480 . 0 0 "[ . 1 . 2]" 1
95 1 32 ASN HB2 1 33 PHE H 3.900 . 3.900 3.573 3.444 3.766 . 0 0 "[ . 1 . 2]" 1
96 1 9 TRP H 1 9 TRP HB3 3.090 . 3.090 2.389 2.197 2.446 . 0 0 "[ . 1 . 2]" 1
97 1 7 PHE HA 1 8 TRP H 3.460 . 3.460 3.469 3.431 3.487 0.027 9 0 "[ . 1 . 2]" 1
98 1 7 PHE HA 1 7 PHE QE 4.640 . 4.640 4.327 4.217 4.382 . 0 0 "[ . 1 . 2]" 1
99 1 7 PHE HA 1 7 PHE QD 3.370 . 3.370 2.086 2.012 2.230 . 0 0 "[ . 1 . 2]" 1
100 1 7 PHE HA 1 22 TYR QD 4.670 . 4.670 2.669 2.328 3.130 . 0 0 "[ . 1 . 2]" 1
101 1 7 PHE HA 1 22 TYR QE 4.640 . 4.640 2.721 2.184 3.249 . 0 0 "[ . 1 . 2]" 1
102 1 4 CYS HB3 1 5 GLY H 3.910 . 3.910 2.746 1.964 3.936 0.026 1 0 "[ . 1 . 2]" 1
103 1 24 CYS H 1 24 CYS HB3 3.210 . 3.210 2.482 2.407 2.644 . 0 0 "[ . 1 . 2]" 1
104 1 24 CYS HB3 1 25 SER H 4.500 . 4.500 4.437 4.311 4.508 0.008 17 0 "[ . 1 . 2]" 1
105 1 6 GLY HA2 1 9 TRP HE1 5.500 . 5.500 4.559 3.136 5.235 . 0 0 "[ . 1 . 2]" 1
106 1 6 GLY HA2 1 8 TRP H 5.500 . 5.500 3.463 3.298 3.620 . 0 0 "[ . 1 . 2]" 1
107 1 33 PHE H 1 33 PHE HB2 3.620 . 3.620 3.580 3.551 3.599 . 0 0 "[ . 1 . 2]" 1
108 1 6 GLY HA2 1 7 PHE H 3.330 . 3.330 2.176 2.144 2.215 . 0 0 "[ . 1 . 2]" 1
109 1 6 GLY HA2 1 9 TRP HD1 3.970 . 3.970 3.035 2.203 3.381 . 0 0 "[ . 1 . 2]" 1
110 1 7 PHE QE 1 33 PHE HB2 5.500 . 5.500 5.019 4.487 5.501 0.001 7 0 "[ . 1 . 2]" 1
111 1 6 GLY HA2 1 22 TYR QD 5.140 . 5.140 4.538 4.420 4.665 . 0 0 "[ . 1 . 2]" 1
112 1 22 TYR QD 1 33 PHE HB2 5.500 . 5.500 5.087 4.730 5.501 0.001 10 0 "[ . 1 . 2]" 1
113 1 6 GLY HA2 1 22 TYR QE 4.280 . 4.280 4.182 3.990 4.281 0.001 12 0 "[ . 1 . 2]" 1
114 1 7 PHE QD 1 33 PHE HB2 5.500 . 5.500 5.281 5.125 5.483 . 0 0 "[ . 1 . 2]" 1
115 1 7 PHE H 1 7 PHE HB2 3.270 . 3.270 2.571 2.479 2.744 . 0 0 "[ . 1 . 2]" 1
116 1 28 TRP HB3 1 29 GLY H 4.030 . 4.030 3.764 3.132 4.031 0.001 15 0 "[ . 1 . 2]" 1
117 1 28 TRP H 1 28 TRP HB3 3.560 . 3.560 2.603 2.391 2.790 . 0 0 "[ . 1 . 2]" 1
118 1 28 TRP HB3 1 30 LEU H 3.990 . 3.990 3.487 3.176 3.924 . 0 0 "[ . 1 . 2]" 1
119 1 7 PHE H 1 7 PHE HB3 3.270 . 3.270 2.512 2.343 2.614 . 0 0 "[ . 1 . 2]" 1
120 1 19 CYS H 1 22 TYR HB3 5.360 . 5.360 2.977 2.301 3.405 . 0 0 "[ . 1 . 2]" 1
121 1 32 ASN H 1 32 ASN HB3 3.950 . 3.950 3.907 3.795 3.953 0.003 16 0 "[ . 1 . 2]" 1
122 1 22 TYR HB3 1 23 VAL H 3.670 . 3.670 3.327 3.043 3.671 0.001 1 0 "[ . 1 . 2]" 1
123 1 32 ASN HB3 1 33 PHE H 3.900 . 3.900 2.107 1.988 2.414 . 0 0 "[ . 1 . 2]" 1
124 1 22 TYR H 1 22 TYR HB3 3.530 . 3.530 2.698 2.574 2.786 . 0 0 "[ . 1 . 2]" 1
125 1 35 MET H 1 35 MET QG 4.460 . 4.460 3.515 2.321 4.456 . 0 0 "[ . 1 . 2]" 1
126 1 18 CYS HB3 1 19 CYS H 4.430 . 4.430 3.449 2.627 3.714 . 0 0 "[ . 1 . 2]" 1
127 1 18 CYS HB3 1 23 VAL H 5.500 . 5.500 3.873 3.619 4.305 . 0 0 "[ . 1 . 2]" 1
128 1 18 CYS H 1 18 CYS HB3 3.320 . 3.320 2.823 2.767 2.919 . 0 0 "[ . 1 . 2]" 1
129 1 18 CYS HB3 1 22 TYR H 4.370 . 4.370 4.380 4.374 4.387 0.017 13 0 "[ . 1 . 2]" 1
130 1 18 CYS HB3 1 22 TYR QD 5.070 . 5.070 4.987 4.704 5.075 0.005 12 0 "[ . 1 . 2]" 1
131 1 3 GLU QG 1 4 CYS H 5.290 . 5.290 4.024 1.909 4.881 . 0 0 "[ . 1 . 2]" 1
132 1 19 CYS H 1 19 CYS HB2 3.690 . 3.690 3.467 3.378 3.607 . 0 0 "[ . 1 . 2]" 1
133 1 19 CYS HB2 1 22 TYR QE 4.240 . 4.240 3.983 3.482 4.247 0.007 1 0 "[ . 1 . 2]" 1
134 1 5 GLY H 1 19 CYS HB2 5.500 . 5.500 5.254 4.895 5.503 0.003 2 0 "[ . 1 . 2]" 1
135 1 5 GLY H 1 31 CYS HB2 5.500 . 5.500 4.648 4.498 4.880 . 0 0 "[ . 1 . 2]" 1
136 1 19 CYS HB2 1 22 TYR QD 3.220 . 3.220 3.051 2.696 3.289 0.069 19 0 "[ . 1 . 2]" 1
137 1 31 CYS HB2 1 32 ASN H 4.110 . 4.110 3.389 3.212 3.531 . 0 0 "[ . 1 . 2]" 1
138 1 23 VAL H 1 31 CYS HB2 4.670 . 4.670 3.803 3.598 4.031 . 0 0 "[ . 1 . 2]" 1
139 1 31 CYS H 1 31 CYS HB2 3.840 . 3.840 3.631 3.593 3.684 . 0 0 "[ . 1 . 2]" 1
140 1 9 TRP H 1 31 CYS HB2 4.180 . 4.180 3.768 3.585 3.926 . 0 0 "[ . 1 . 2]" 1
141 1 26 PRO HB3 1 27 LYS H 4.100 . 4.100 3.197 2.961 3.381 . 0 0 "[ . 1 . 2]" 1
142 1 5 GLY H 1 16 PRO HB3 5.500 . 5.500 4.908 4.261 5.503 0.003 18 0 "[ . 1 . 2]" 1
143 1 16 PRO HB3 1 17 ALA H 3.730 . 3.730 2.777 2.195 3.263 . 0 0 "[ . 1 . 2]" 1
144 1 34 PRO HB2 1 35 MET H 4.450 . 4.450 3.907 3.228 4.250 . 0 0 "[ . 1 . 2]" 1
145 1 16 PRO HG2 1 17 ALA H 5.500 . 5.500 5.142 4.806 5.506 0.006 3 0 "[ . 1 . 2]" 1
146 1 3 GLU HB2 1 4 CYS H 4.810 . 4.810 3.915 1.997 4.464 . 0 0 "[ . 1 . 2]" 1
147 1 23 VAL HB 1 24 CYS H 3.340 . 3.340 2.515 2.444 2.580 . 0 0 "[ . 1 . 2]" 1
148 1 3 GLU HB3 1 4 CYS H 4.810 . 4.810 4.117 2.832 4.580 . 0 0 "[ . 1 . 2]" 1
149 1 20 PRO QG 1 21 LYS H 4.670 . 4.670 3.622 2.864 4.008 . 0 0 "[ . 1 . 2]" 1
150 1 34 PRO HB3 1 35 MET H 4.450 . 4.450 3.297 1.955 4.307 . 0 0 "[ . 1 . 2]" 1
151 1 16 PRO HG3 1 17 ALA H 5.500 . 5.500 4.754 4.247 5.133 . 0 0 "[ . 1 . 2]" 1
152 1 26 PRO HB2 1 27 LYS H 4.150 . 4.150 4.054 3.934 4.140 . 0 0 "[ . 1 . 2]" 1
153 1 15 LYS H 1 15 LYS HB3 3.650 . 3.650 2.615 2.283 2.843 . 0 0 "[ . 1 . 2]" 1
154 1 12 GLY H 1 15 LYS HB3 4.160 . 4.160 2.287 2.002 2.641 . 0 0 "[ . 1 . 2]" 1
155 1 16 PRO HB2 1 17 ALA H 4.030 . 4.030 3.348 2.985 3.759 . 0 0 "[ . 1 . 2]" 1
156 1 10 LYS HB2 1 11 CYS H 3.770 . 3.770 3.486 3.255 3.771 0.001 12 0 "[ . 1 . 2]" 1
157 1 10 LYS H 1 10 LYS HB2 3.710 . 3.710 3.580 3.491 3.703 . 0 0 "[ . 1 . 2]" 1
158 1 14 GLY H 1 15 LYS HB2 5.500 . 5.500 5.506 5.501 5.518 0.018 14 0 "[ . 1 . 2]" 1
159 1 12 GLY H 1 15 LYS HB2 3.630 . 3.630 3.367 3.192 3.621 . 0 0 "[ . 1 . 2]" 1
160 1 15 LYS H 1 15 LYS HB2 3.820 . 3.820 3.680 3.530 3.788 . 0 0 "[ . 1 . 2]" 1
161 1 10 LYS HB3 1 11 CYS H 4.640 . 4.640 4.364 4.200 4.541 . 0 0 "[ . 1 . 2]" 1
162 1 10 LYS H 1 10 LYS HB3 3.300 . 3.300 2.434 2.182 2.623 . 0 0 "[ . 1 . 2]" 1
163 1 27 LYS H 1 27 LYS HB2 3.710 . 3.710 2.513 2.449 2.776 . 0 0 "[ . 1 . 2]" 1
164 1 27 LYS HB2 1 28 TRP H 4.020 . 4.020 2.531 1.998 3.915 . 0 0 "[ . 1 . 2]" 1
165 1 10 LYS QD 1 11 CYS H 5.210 . 5.210 4.134 3.201 5.078 . 0 0 "[ . 1 . 2]" 1
166 1 10 LYS H 1 10 LYS QD 4.170 . 4.170 3.145 1.907 4.176 0.006 12 0 "[ . 1 . 2]" 1
167 1 17 ALA MB 1 18 CYS H 3.280 . 3.280 2.456 2.247 2.621 . 0 0 "[ . 1 . 2]" 1
168 1 17 ALA H 1 17 ALA MB 2.910 . 2.910 2.281 2.258 2.397 . 0 0 "[ . 1 . 2]" 1
169 1 25 SER H 1 25 SER HB3 3.690 . 3.690 2.451 2.072 3.565 . 0 0 "[ . 1 . 2]" 1
170 1 25 SER HB3 1 32 ASN HD21 5.500 . 5.500 3.731 3.166 4.730 . 0 0 "[ . 1 . 2]" 1
171 1 10 LYS H 1 10 LYS QG 4.080 . 4.080 2.645 1.973 3.424 . 0 0 "[ . 1 . 2]" 1
172 1 10 LYS QG 1 11 CYS H 4.680 . 4.680 4.341 3.528 4.680 0.000 12 0 "[ . 1 . 2]" 1
173 1 27 LYS QD 1 28 TRP HE1 5.500 . 5.500 4.682 1.931 5.500 0.000 16 0 "[ . 1 . 2]" 1
174 1 27 LYS H 1 27 LYS QD 5.500 . 5.500 4.371 3.932 4.609 . 0 0 "[ . 1 . 2]" 1
175 1 27 LYS H 1 27 LYS HB3 3.710 . 3.710 2.696 2.529 3.606 . 0 0 "[ . 1 . 2]" 1
176 1 13 SER QB 1 14 GLY H 3.830 . 3.830 3.736 3.449 3.834 0.004 16 0 "[ . 1 . 2]" 1
177 1 21 LYS QB 1 22 TYR H 3.990 . 3.990 2.788 2.317 2.994 . 0 0 "[ . 1 . 2]" 1
178 1 21 LYS H 1 21 LYS QB 3.280 . 3.280 2.311 2.130 2.568 . 0 0 "[ . 1 . 2]" 1
179 1 27 LYS HB3 1 28 TRP H 4.020 . 4.020 3.777 3.508 3.983 . 0 0 "[ . 1 . 2]" 1
180 1 21 LYS QB 1 33 PHE QE 4.370 . 4.370 3.313 2.097 4.371 0.001 5 0 "[ . 1 . 2]" 1
181 1 21 LYS QB 1 22 TYR QD 4.830 . 4.830 3.009 2.712 3.507 . 0 0 "[ . 1 . 2]" 1
182 1 21 LYS QB 1 22 TYR QE 4.530 . 4.530 3.037 2.582 3.642 . 0 0 "[ . 1 . 2]" 1
183 1 29 GLY H 1 30 LEU HG 5.350 . 5.350 3.939 3.478 4.228 . 0 0 "[ . 1 . 2]" 1
184 1 10 LYS QZ 1 30 LEU HG 3.800 . 3.800 3.326 2.788 3.802 0.002 3 0 "[ . 1 . 2]" 1
185 1 30 LEU HG 1 31 CYS H 5.200 . 5.200 4.481 4.288 4.619 . 0 0 "[ . 1 . 2]" 1
186 1 30 LEU H 1 30 LEU HG 3.870 . 3.870 3.429 3.313 3.533 . 0 0 "[ . 1 . 2]" 1
187 1 21 LYS QD 1 22 TYR QE 5.500 . 5.500 4.867 3.152 5.506 0.006 19 0 "[ . 1 . 2]" 1
188 1 21 LYS QD 1 22 TYR H 4.910 . 4.910 4.417 3.721 4.929 0.019 19 0 "[ . 1 . 2]" 1
189 1 21 LYS H 1 21 LYS QD 4.060 . 4.060 2.972 1.973 4.056 . 0 0 "[ . 1 . 2]" 1
190 1 23 VAL MG1 1 32 ASN H 5.500 . 5.500 5.159 4.980 5.493 . 0 0 "[ . 1 . 2]" 1
191 1 23 VAL H 1 23 VAL MG1 3.980 . 3.980 3.250 3.112 3.428 . 0 0 "[ . 1 . 2]" 1
192 1 23 VAL MG1 1 24 CYS H 4.020 . 4.020 3.614 3.476 3.688 . 0 0 "[ . 1 . 2]" 1
193 1 21 LYS QG 1 22 TYR H 4.780 . 4.780 4.429 3.709 4.728 . 0 0 "[ . 1 . 2]" 1
194 1 21 LYS QG 1 22 TYR QD 5.500 . 5.500 4.750 4.126 5.293 . 0 0 "[ . 1 . 2]" 1
195 1 21 LYS H 1 21 LYS QG 4.160 . 4.160 3.235 2.173 4.108 . 0 0 "[ . 1 . 2]" 1
196 1 21 LYS QG 1 22 TYR QE 5.500 . 5.500 4.288 3.703 5.009 . 0 0 "[ . 1 . 2]" 1
197 1 30 LEU HB2 1 31 CYS H 3.990 . 3.990 2.683 2.345 3.016 . 0 0 "[ . 1 . 2]" 1
198 1 30 LEU H 1 30 LEU HB2 3.960 . 3.960 3.841 3.788 3.870 . 0 0 "[ . 1 . 2]" 1
199 1 23 VAL MG2 1 24 CYS H 4.020 . 4.020 3.609 3.507 3.734 . 0 0 "[ . 1 . 2]" 1
200 1 25 SER H 1 30 LEU HB2 5.500 . 5.500 5.452 5.281 5.507 0.007 6 0 "[ . 1 . 2]" 1
201 1 8 TRP HD1 1 30 LEU HB2 5.010 . 5.010 3.023 2.693 3.428 . 0 0 "[ . 1 . 2]" 1
202 1 27 LYS HG2 1 28 TRP HE1 4.810 . 4.810 4.363 3.569 4.812 0.002 13 0 "[ . 1 . 2]" 1
203 1 23 VAL MG2 1 32 ASN H 5.500 . 5.500 3.486 3.248 3.677 . 0 0 "[ . 1 . 2]" 1
204 1 23 VAL H 1 23 VAL MG2 3.980 . 3.980 2.352 2.015 2.474 . 0 0 "[ . 1 . 2]" 1
205 1 27 LYS H 1 27 LYS HG2 4.780 . 4.780 4.360 2.947 4.515 . 0 0 "[ . 1 . 2]" 1
206 1 10 LYS QZ 1 30 LEU HB2 5.500 . 5.500 5.122 4.174 5.501 0.001 15 0 "[ . 1 . 2]" 1
207 1 27 LYS HG2 1 28 TRP HD1 5.290 . 5.290 4.478 2.519 5.181 . 0 0 "[ . 1 . 2]" 1
208 1 30 LEU HB3 1 31 CYS H 4.030 . 4.030 3.828 3.598 4.020 . 0 0 "[ . 1 . 2]" 1
209 1 11 CYS H 1 30 LEU HB3 5.500 . 5.500 5.305 5.156 5.500 0.000 3 0 "[ . 1 . 2]" 1
210 1 9 TRP H 1 30 LEU HB3 5.130 . 5.130 4.818 4.629 5.046 . 0 0 "[ . 1 . 2]" 1
211 1 30 LEU H 1 30 LEU HB3 4.000 . 4.000 2.758 2.663 2.809 . 0 0 "[ . 1 . 2]" 1
212 1 8 TRP HD1 1 30 LEU HB3 5.190 . 5.190 3.348 3.057 3.813 . 0 0 "[ . 1 . 2]" 1
213 1 27 LYS HG3 1 28 TRP HE1 4.810 . 4.810 3.545 3.114 4.816 0.006 1 0 "[ . 1 . 2]" 1
214 1 27 LYS H 1 27 LYS HG3 4.780 . 4.780 4.457 1.941 4.645 . 0 0 "[ . 1 . 2]" 1
215 1 27 LYS HG3 1 28 TRP HD1 5.290 . 5.290 4.099 3.146 4.858 . 0 0 "[ . 1 . 2]" 1
216 1 8 TRP HE1 1 30 LEU MD2 5.490 . 5.490 3.616 2.979 4.290 . 0 0 "[ . 1 . 2]" 1
217 1 30 LEU MD2 1 31 CYS H 4.480 . 4.480 3.682 3.465 3.986 . 0 0 "[ . 1 . 2]" 1
218 1 11 CYS H 1 30 LEU MD2 4.360 . 4.360 4.247 3.985 4.371 0.011 5 0 "[ . 1 . 2]" 1
219 1 9 TRP H 1 30 LEU MD2 5.020 . 5.020 3.769 3.557 4.076 . 0 0 "[ . 1 . 2]" 1
220 1 10 LYS H 1 30 LEU MD2 4.720 . 4.720 3.049 2.486 4.177 . 0 0 "[ . 1 . 2]" 1
221 1 10 LYS QZ 1 30 LEU MD2 5.010 . 5.010 2.537 1.649 3.681 . 0 0 "[ . 1 . 2]" 1
222 1 8 TRP HZ2 1 30 LEU MD2 5.200 . 5.200 3.748 3.020 4.425 . 0 0 "[ . 1 . 2]" 1
223 1 30 LEU MD2 1 32 ASN HD21 5.500 . 5.500 5.285 4.965 5.502 0.002 5 0 "[ . 1 . 2]" 1
224 1 8 TRP HH2 1 30 LEU MD2 4.350 . 4.350 4.025 3.475 4.351 0.001 10 0 "[ . 1 . 2]" 1
225 1 30 LEU H 1 30 LEU MD2 4.610 . 4.610 4.545 4.453 4.602 . 0 0 "[ . 1 . 2]" 1
226 1 8 TRP HD1 1 30 LEU MD2 5.050 . 5.050 3.570 3.158 3.999 . 0 0 "[ . 1 . 2]" 1
227 1 8 TRP HE1 1 30 LEU MD1 4.790 . 4.790 2.256 1.959 3.296 . 0 0 "[ . 1 . 2]" 1
228 1 30 LEU MD1 1 31 CYS H 5.180 . 5.180 4.945 4.768 5.137 . 0 0 "[ . 1 . 2]" 1
229 1 11 CYS H 1 30 LEU MD1 5.500 . 5.500 5.102 4.891 5.384 . 0 0 "[ . 1 . 2]" 1
230 1 29 GLY H 1 30 LEU MD1 5.500 . 5.500 3.167 2.822 3.426 . 0 0 "[ . 1 . 2]" 1
231 1 10 LYS QZ 1 30 LEU MD1 3.910 . 3.910 3.024 2.606 3.450 . 0 0 "[ . 1 . 2]" 1
232 1 30 LEU MD1 1 32 ASN HD22 5.420 . 5.420 5.156 4.871 5.420 0.000 9 0 "[ . 1 . 2]" 1
233 1 28 TRP HD1 1 30 LEU MD1 4.900 . 4.900 4.747 4.327 4.905 0.005 9 0 "[ . 1 . 2]" 1
234 1 8 TRP HZ2 1 30 LEU MD1 4.450 . 4.450 2.489 2.220 2.756 . 0 0 "[ . 1 . 2]" 1
235 1 30 LEU MD1 1 32 ASN HD21 4.900 . 4.900 4.451 4.135 4.668 . 0 0 "[ . 1 . 2]" 1
236 1 8 TRP HH2 1 30 LEU MD1 4.240 . 4.240 3.645 3.249 4.003 . 0 0 "[ . 1 . 2]" 1
237 1 30 LEU H 1 30 LEU MD1 4.200 . 4.200 3.385 3.120 3.596 . 0 0 "[ . 1 . 2]" 1
238 1 8 TRP HD1 1 30 LEU MD1 4.650 . 4.650 3.747 3.522 4.518 . 0 0 "[ . 1 . 2]" 1
239 1 8 TRP HA 1 30 LEU HA 5.500 . 5.500 4.719 4.400 4.963 . 0 0 "[ . 1 . 2]" 1
240 1 8 TRP HA 1 32 ASN HA 5.500 . 5.500 4.086 3.885 4.194 . 0 0 "[ . 1 . 2]" 1
241 1 30 LEU HA 1 30 LEU HG 4.000 . 4.000 2.534 2.437 2.611 . 0 0 "[ . 1 . 2]" 1
242 1 30 LEU HA 1 30 LEU MD2 3.260 . 3.260 2.950 2.777 3.139 . 0 0 "[ . 1 . 2]" 1
243 1 30 LEU HA 1 30 LEU MD1 4.610 . 4.610 3.779 3.682 3.849 . 0 0 "[ . 1 . 2]" 1
244 1 29 GLY HA2 1 30 LEU HA 4.740 . 4.740 4.564 4.544 4.572 . 0 0 "[ . 1 . 2]" 1
245 1 10 LYS QG 1 30 LEU HA 4.790 . 4.790 4.406 3.862 4.793 0.003 1 0 "[ . 1 . 2]" 1
246 1 33 PHE HA 1 34 PRO HD2 3.610 . 3.610 2.241 1.977 2.390 . 0 0 "[ . 1 . 2]" 1
247 1 33 PHE HA 1 34 PRO HD3 3.400 . 3.400 2.610 2.311 3.021 . 0 0 "[ . 1 . 2]" 1
248 1 15 LYS HA 1 16 PRO HD2 3.390 . 3.390 2.196 1.995 2.532 . 0 0 "[ . 1 . 2]" 1
249 1 15 LYS HA 1 16 PRO HD3 3.390 . 3.390 3.000 2.447 3.396 0.006 2 0 "[ . 1 . 2]" 1
250 1 15 LYS HA 1 15 LYS HD2 4.490 . 4.490 3.183 1.988 4.490 0.000 6 0 "[ . 1 . 2]" 1
251 1 15 LYS HA 1 15 LYS HD3 4.490 . 4.490 3.473 2.957 4.315 . 0 0 "[ . 1 . 2]" 1
252 1 4 CYS HA 1 16 PRO HB3 4.180 . 4.180 3.538 2.866 4.183 0.003 19 0 "[ . 1 . 2]" 1
253 1 15 LYS HA 1 16 PRO HB2 5.070 . 5.070 5.030 4.879 5.096 0.026 12 0 "[ . 1 . 2]" 1
254 1 4 CYS HA 1 16 PRO HB2 5.500 . 5.500 4.860 3.960 5.501 0.001 19 0 "[ . 1 . 2]" 1
255 1 19 CYS HA 1 20 PRO HD3 3.680 . 3.680 2.962 2.437 3.234 . 0 0 "[ . 1 . 2]" 1
256 1 19 CYS HA 1 20 PRO HD2 3.790 . 3.790 2.281 2.091 2.599 . 0 0 "[ . 1 . 2]" 1
257 1 19 CYS HA 1 20 PRO QG 5.500 . 5.500 4.011 3.912 4.222 . 0 0 "[ . 1 . 2]" 1
258 1 11 CYS HA 1 15 LYS HB3 4.120 . 4.120 2.667 2.224 3.493 . 0 0 "[ . 1 . 2]" 1
259 1 11 CYS HA 1 15 LYS HB2 3.590 . 3.590 2.630 2.136 3.178 . 0 0 "[ . 1 . 2]" 1
260 1 10 LYS HA 1 10 LYS QD 4.380 . 4.380 2.534 1.950 3.229 . 0 0 "[ . 1 . 2]" 1
261 1 10 LYS HA 1 10 LYS QG 3.620 . 3.620 2.566 2.100 2.861 . 0 0 "[ . 1 . 2]" 1
262 1 10 LYS HA 1 30 LEU HB3 5.050 . 5.050 4.849 4.646 5.055 0.005 19 0 "[ . 1 . 2]" 1
263 1 10 LYS HA 1 30 LEU MD2 3.390 . 3.390 2.569 2.262 2.884 . 0 0 "[ . 1 . 2]" 1
264 1 5 GLY HA2 1 18 CYS HA 4.360 . 4.360 1.998 1.952 2.045 . 0 0 "[ . 1 . 2]" 1
265 1 18 CYS HA 1 22 TYR HB3 5.270 . 5.270 3.975 3.642 4.425 . 0 0 "[ . 1 . 2]" 1
266 1 5 GLY HA3 1 18 CYS HA 4.360 . 4.360 3.486 3.327 3.597 . 0 0 "[ . 1 . 2]" 1
267 1 25 SER HA 1 26 PRO HD2 3.470 . 3.470 2.276 2.208 2.343 . 0 0 "[ . 1 . 2]" 1
268 1 25 SER HA 1 26 PRO HD3 3.470 . 3.470 2.301 2.230 2.403 . 0 0 "[ . 1 . 2]" 1
269 1 25 SER HA 1 26 PRO HB3 5.500 . 5.500 5.543 5.535 5.547 0.047 5 0 "[ . 1 . 2]" 1
270 1 25 SER HA 1 26 PRO HB2 4.940 . 4.940 4.841 4.777 4.892 . 0 0 "[ . 1 . 2]" 1
271 1 23 VAL HA 1 24 CYS HB3 4.720 . 4.720 4.350 4.312 4.424 . 0 0 "[ . 1 . 2]" 1
272 1 9 TRP HA 1 10 LYS HB3 5.040 . 5.040 4.481 4.263 4.708 . 0 0 "[ . 1 . 2]" 1
273 1 9 TRP HA 1 10 LYS QG 5.190 . 5.190 4.264 3.602 5.193 0.003 14 0 "[ . 1 . 2]" 1
274 1 9 TRP HA 1 30 LEU MD2 5.500 . 5.500 3.613 3.256 4.043 . 0 0 "[ . 1 . 2]" 1
275 1 23 VAL HB 1 34 PRO HA 5.500 . 5.500 5.355 4.594 5.505 0.005 16 0 "[ . 1 . 2]" 1
276 1 23 VAL MG1 1 34 PRO HA 4.250 . 4.250 4.172 3.768 4.253 0.003 3 0 "[ . 1 . 2]" 1
277 1 23 VAL MG2 1 34 PRO HA 4.250 . 4.250 2.585 1.990 2.742 . 0 0 "[ . 1 . 2]" 1
278 1 16 PRO HA 1 17 ALA MB 4.640 . 4.640 4.016 3.963 4.061 . 0 0 "[ . 1 . 2]" 1
279 1 26 PRO HA 1 27 LYS HA 4.830 . 4.830 4.683 4.623 4.702 . 0 0 "[ . 1 . 2]" 1
280 1 33 PHE HB3 1 34 PRO HD2 4.690 . 4.690 4.573 4.186 4.705 0.015 7 0 "[ . 1 . 2]" 1
281 1 23 VAL MG1 1 34 PRO HD2 5.500 . 5.500 4.050 3.504 4.779 . 0 0 "[ . 1 . 2]" 1
282 1 23 VAL MG2 1 34 PRO HD2 5.500 . 5.500 3.637 3.115 4.453 . 0 0 "[ . 1 . 2]" 1
283 1 33 PHE HB3 1 34 PRO HD3 3.750 . 3.750 3.680 3.543 3.764 0.014 16 0 "[ . 1 . 2]" 1
284 1 33 PHE HB2 1 34 PRO HD3 2.510 . 2.510 2.087 1.970 2.241 . 0 0 "[ . 1 . 2]" 1
285 1 5 GLY HA2 1 9 TRP HB2 4.380 . 4.380 3.458 3.219 3.856 . 0 0 "[ . 1 . 2]" 1
286 1 21 LYS HA 1 21 LYS QD 3.680 . 3.680 2.469 1.951 3.542 . 0 0 "[ . 1 . 2]" 1
287 1 19 CYS HB3 1 20 PRO HD3 3.570 . 3.570 3.548 3.128 3.625 0.055 5 0 "[ . 1 . 2]" 1
288 1 19 CYS HB2 1 20 PRO HD3 3.670 . 3.670 1.944 1.883 2.020 . 0 0 "[ . 1 . 2]" 1
289 1 15 LYS HB2 1 16 PRO HD2 4.010 . 4.010 2.955 2.525 3.688 . 0 0 "[ . 1 . 2]" 1
290 1 27 LYS HA 1 27 LYS QD 4.610 . 4.610 2.739 1.986 4.264 . 0 0 "[ . 1 . 2]" 1
291 1 29 GLY HA3 1 30 LEU HB3 5.400 . 5.400 5.170 5.100 5.286 . 0 0 "[ . 1 . 2]" 1
292 1 8 TRP HA 1 31 CYS HB3 4.380 . 4.380 4.326 4.171 4.384 0.004 12 0 "[ . 1 . 2]" 1
293 1 8 TRP HA 1 30 LEU HG 5.500 . 5.500 5.505 5.498 5.529 0.029 12 0 "[ . 1 . 2]" 1
294 1 8 TRP HA 1 30 LEU HB2 4.490 . 4.490 2.723 2.665 2.817 . 0 0 "[ . 1 . 2]" 1
295 1 8 TRP HA 1 30 LEU HB3 4.020 . 4.020 4.017 3.950 4.029 0.009 5 0 "[ . 1 . 2]" 1
296 1 8 TRP HA 1 30 LEU MD2 4.340 . 4.340 3.257 3.165 3.402 . 0 0 "[ . 1 . 2]" 1
297 1 7 PHE HA 1 8 TRP HA 4.710 . 4.710 4.537 4.519 4.556 . 0 0 "[ . 1 . 2]" 1
298 1 19 CYS HB2 1 20 PRO HD2 3.510 . 3.510 3.018 2.649 3.517 0.007 9 0 "[ . 1 . 2]" 1
299 1 15 LYS HB2 1 16 PRO HD3 4.010 . 4.010 2.091 1.972 2.298 . 0 0 "[ . 1 . 2]" 1
300 1 8 TRP HA 1 30 LEU MD1 4.950 . 4.950 4.634 4.321 4.903 . 0 0 "[ . 1 . 2]" 1
301 1 5 GLY HA3 1 9 TRP HB2 4.380 . 4.380 2.445 2.281 2.686 . 0 0 "[ . 1 . 2]" 1
302 1 18 CYS HB2 1 19 CYS HB3 4.800 . 4.800 4.583 4.285 4.808 0.008 19 0 "[ . 1 . 2]" 1
303 1 19 CYS HB3 1 20 PRO QG 5.500 . 5.500 5.186 4.842 5.354 . 0 0 "[ . 1 . 2]" 1
304 1 11 CYS HB3 1 15 LYS HB2 4.910 . 4.910 4.752 4.134 4.914 0.004 7 0 "[ . 1 . 2]" 1
305 1 11 CYS HB2 1 15 LYS HB2 4.910 . 4.910 4.348 3.739 4.615 . 0 0 "[ . 1 . 2]" 1
306 1 23 VAL HB 1 24 CYS HB2 4.710 . 4.710 4.706 4.659 4.724 0.014 19 0 "[ . 1 . 2]" 1
307 1 28 TRP HB2 1 30 LEU HG 4.400 . 4.400 4.180 3.785 4.400 . 20 0 "[ . 1 . 2]" 1
308 1 28 TRP HB2 1 30 LEU HB3 4.740 . 4.740 3.785 3.611 3.961 . 0 0 "[ . 1 . 2]" 1
309 1 28 TRP HB2 1 30 LEU MD2 5.450 . 5.450 4.839 4.556 5.182 . 0 0 "[ . 1 . 2]" 1
310 1 28 TRP HB2 1 30 LEU MD1 4.140 . 4.140 2.169 1.914 2.671 . 0 0 "[ . 1 . 2]" 1
311 1 22 TYR HB2 1 31 CYS HB2 3.380 . 3.380 2.862 2.516 3.157 . 0 0 "[ . 1 . 2]" 1
312 1 10 LYS HB3 1 10 LYS QE 4.040 . 4.040 3.795 3.355 4.048 0.008 5 0 "[ . 1 . 2]" 1
313 1 10 LYS HB3 1 15 LYS QE 4.210 . 4.210 3.123 2.105 3.842 . 0 0 "[ . 1 . 2]" 1
314 1 28 TRP HB3 1 30 LEU HG 5.050 . 5.050 5.023 4.868 5.055 0.005 12 0 "[ . 1 . 2]" 1
315 1 28 TRP HB3 1 30 LEU MD1 4.730 . 4.730 3.043 2.568 3.636 . 0 0 "[ . 1 . 2]" 1
316 1 22 TYR HB3 1 31 CYS HB2 3.320 . 3.320 2.870 2.700 3.096 . 0 0 "[ . 1 . 2]" 1
317 1 10 LYS HB2 1 10 LYS QD 3.450 . 3.450 2.696 2.056 3.295 . 0 0 "[ . 1 . 2]" 1
318 1 10 LYS HB3 1 10 LYS QG 2.780 . 2.780 2.255 2.139 2.482 . 0 0 "[ . 1 . 2]" 1
319 1 10 LYS HB3 1 30 LEU MD2 4.430 . 4.430 4.153 3.598 4.449 0.019 12 0 "[ . 1 . 2]" 1
320 1 10 LYS QD 1 30 LEU MD2 2.710 . 2.710 2.022 1.838 2.293 . 0 0 "[ . 1 . 2]" 1
321 1 10 LYS QG 1 30 LEU MD2 4.890 . 4.890 2.374 2.125 2.855 . 0 0 "[ . 1 . 2]" 1
322 1 21 LYS QB 1 21 LYS QD 3.320 . 3.320 2.317 2.031 2.835 . 0 0 "[ . 1 . 2]" 1
323 1 23 VAL H 1 32 ASN H 3.560 . 3.560 2.465 2.233 2.952 . 0 0 "[ . 1 . 2]" 1
324 1 5 GLY H 1 19 CYS H 4.210 . 4.210 2.395 1.973 3.220 . 0 0 "[ . 1 . 2]" 1
325 1 18 CYS H 1 19 CYS H 5.500 . 5.500 4.592 4.463 4.623 . 0 0 "[ . 1 . 2]" 1
326 1 31 CYS H 1 32 ASN H 5.500 . 5.500 4.445 4.363 4.486 . 0 0 "[ . 1 . 2]" 1
327 1 32 ASN H 1 33 PHE H 5.500 . 5.500 4.381 4.353 4.418 . 0 0 "[ . 1 . 2]" 1
328 1 17 ALA H 1 18 CYS H 5.340 . 5.340 4.592 4.520 4.611 . 0 0 "[ . 1 . 2]" 1
329 1 25 SER H 1 32 ASN H 5.090 . 5.090 4.055 3.864 4.294 . 0 0 "[ . 1 . 2]" 1
330 1 24 CYS H 1 25 SER H 5.500 . 5.500 4.426 4.358 4.493 . 0 0 "[ . 1 . 2]" 1
331 1 13 SER H 1 14 GLY H 5.230 . 5.230 4.132 3.991 4.399 . 0 0 "[ . 1 . 2]" 1
332 1 12 GLY H 1 13 SER H 5.500 . 5.500 4.286 4.215 4.327 . 0 0 "[ . 1 . 2]" 1
333 1 22 TYR H 1 23 VAL H 5.270 . 5.270 4.513 4.447 4.614 . 0 0 "[ . 1 . 2]" 1
334 1 8 TRP H 1 9 TRP H 3.880 . 3.880 3.189 2.887 3.312 . 0 0 "[ . 1 . 2]" 1
335 1 9 TRP H 1 31 CYS H 4.860 . 4.860 1.990 1.945 2.191 . 0 0 "[ . 1 . 2]" 1
336 1 4 CYS H 1 5 GLY H 5.500 . 5.500 4.468 4.298 4.632 . 0 0 "[ . 1 . 2]" 1
337 1 10 LYS H 1 11 CYS H 4.700 . 4.700 4.458 4.092 4.567 . 0 0 "[ . 1 . 2]" 1
338 1 14 GLY H 1 15 LYS H 3.450 . 3.450 2.023 1.933 2.224 . 0 0 "[ . 1 . 2]" 1
339 1 12 GLY H 1 15 LYS H 5.500 . 5.500 3.635 3.085 4.460 . 0 0 "[ . 1 . 2]" 1
340 1 7 PHE H 1 8 TRP H 5.010 . 5.010 2.546 2.455 2.645 . 0 0 "[ . 1 . 2]" 1
341 1 33 PHE H 1 33 PHE QD 4.460 . 4.460 2.829 2.420 3.141 . 0 0 "[ . 1 . 2]" 1
342 1 27 LYS H 1 28 TRP H 3.120 . 3.120 2.491 2.177 2.779 . 0 0 "[ . 1 . 2]" 1
343 1 21 LYS H 1 22 TYR H 3.440 . 3.440 2.314 2.200 2.437 . 0 0 "[ . 1 . 2]" 1
344 1 9 TRP H 1 9 TRP HD1 4.250 . 4.250 3.967 3.266 4.254 0.004 19 0 "[ . 1 . 2]" 1
345 1 7 PHE QE 1 33 PHE QD 5.500 . 5.500 2.082 1.967 2.529 . 0 0 "[ . 1 . 2]" 1
346 1 7 PHE QE 1 33 PHE H 4.620 . 4.620 3.360 2.930 3.790 . 0 0 "[ . 1 . 2]" 1
347 1 7 PHE QE 1 33 PHE QE 3.830 . 3.830 3.374 2.557 3.837 0.007 19 0 "[ . 1 . 2]" 1
348 1 8 TRP HE1 1 32 ASN HD21 4.820 . 4.820 3.734 2.642 4.261 . 0 0 "[ . 1 . 2]" 1
349 1 7 PHE QD 1 33 PHE H 5.450 . 5.450 2.807 2.539 3.086 . 0 0 "[ . 1 . 2]" 1
350 1 7 PHE H 1 7 PHE QD 4.240 . 4.240 4.160 4.075 4.193 . 0 0 "[ . 1 . 2]" 1
351 1 7 PHE QD 1 8 TRP H 4.490 . 4.490 4.418 4.349 4.493 0.003 16 0 "[ . 1 . 2]" 1
352 1 25 SER H 1 30 LEU H 4.070 . 4.070 3.088 2.920 3.260 . 0 0 "[ . 1 . 2]" 1
353 1 29 GLY H 1 30 LEU H 3.750 . 3.750 3.483 2.940 3.718 . 0 0 "[ . 1 . 2]" 1
354 1 19 CYS H 1 22 TYR QD 4.270 . 4.270 3.059 2.661 3.387 . 0 0 "[ . 1 . 2]" 1
355 1 8 TRP HD1 1 32 ASN H 5.500 . 5.500 5.337 4.685 5.502 0.002 5 0 "[ . 1 . 2]" 1
356 1 22 TYR QD 1 32 ASN H 5.500 . 5.500 4.314 4.008 4.669 . 0 0 "[ . 1 . 2]" 1
357 1 22 TYR QD 1 33 PHE H 4.330 . 4.330 3.031 2.424 3.503 . 0 0 "[ . 1 . 2]" 1
358 1 22 TYR H 1 22 TYR QD 3.760 . 3.760 2.376 2.063 2.756 . 0 0 "[ . 1 . 2]" 1
359 1 21 LYS H 1 22 TYR QD 5.450 . 5.450 3.507 3.024 3.889 . 0 0 "[ . 1 . 2]" 1
360 1 22 TYR QD 1 33 PHE QD 5.500 . 5.500 3.662 3.043 4.021 . 0 0 "[ . 1 . 2]" 1
361 1 7 PHE QD 1 22 TYR QD 4.110 . 4.110 3.528 3.127 4.092 . 0 0 "[ . 1 . 2]" 1
362 1 7 PHE H 1 22 TYR QE 4.340 . 4.340 3.676 3.351 4.155 . 0 0 "[ . 1 . 2]" 1
363 1 22 TYR QE 1 33 PHE QD 5.020 . 5.020 3.593 3.203 4.115 . 0 0 "[ . 1 . 2]" 1
364 1 22 TYR QE 1 33 PHE QE 4.640 . 4.640 2.782 1.992 3.483 . 0 0 "[ . 1 . 2]" 1
365 1 7 PHE QD 1 22 TYR QE 3.990 . 3.990 3.157 2.438 3.791 . 0 0 "[ . 1 . 2]" 1
366 1 10 LYS HA 1 30 LEU HA 4.900 . 4.900 2.406 2.225 2.577 . 0 0 "[ . 1 . 2]" 1
367 1 10 LYS HB2 1 15 LYS QE 4.470 . 4.470 3.308 1.982 4.284 . 0 0 "[ . 1 . 2]" 1
368 1 10 LYS QE 1 30 LEU MD2 5.500 . 5.500 3.408 2.392 3.994 . 0 0 "[ . 1 . 2]" 1
369 1 28 TRP HB2 1 30 LEU HB2 5.500 . 5.500 5.352 5.142 5.508 0.008 9 0 "[ . 1 . 2]" 1
370 1 22 TYR HB3 1 31 CYS HB3 4.600 . 4.600 4.365 4.125 4.602 0.002 19 0 "[ . 1 . 2]" 1
371 1 3 GLU QB 1 4 CYS H 4.180 . 4.180 3.532 1.959 4.011 . 0 0 "[ . 1 . 2]" 1
372 1 4 CYS H 1 4 CYS QB 3.600 . 3.600 2.534 2.224 3.050 . 0 0 "[ . 1 . 2]" 1
373 1 4 CYS HA 1 16 PRO QG 4.880 . 4.880 4.094 3.415 4.882 0.002 3 0 "[ . 1 . 2]" 1
374 1 4 CYS QB 1 5 GLY H 3.260 . 3.260 2.395 1.954 3.293 0.033 19 0 "[ . 1 . 2]" 1
375 1 4 CYS QB 1 19 CYS H 4.720 . 4.720 3.355 2.694 4.677 . 0 0 "[ . 1 . 2]" 1
376 1 5 GLY QA 1 9 TRP H 5.340 . 5.340 3.966 3.828 4.045 . 0 0 "[ . 1 . 2]" 1
377 1 5 GLY QA 1 9 TRP HB3 3.830 . 3.830 2.017 1.956 2.087 . 0 0 "[ . 1 . 2]" 1
378 1 5 GLY QA 1 9 TRP HB2 3.800 . 3.800 2.393 2.259 2.590 . 0 0 "[ . 1 . 2]" 1
379 1 5 GLY QA 1 18 CYS HA 3.780 . 3.780 1.986 1.939 2.034 . 0 0 "[ . 1 . 2]" 1
380 1 5 GLY QA 1 19 CYS H 4.800 . 4.800 3.029 2.706 3.400 . 0 0 "[ . 1 . 2]" 1
381 1 5 GLY QA 1 31 CYS H 5.340 . 5.340 4.366 4.178 4.541 . 0 0 "[ . 1 . 2]" 1
382 1 7 PHE HA 1 7 PHE QB 2.650 . 2.650 2.380 2.349 2.438 . 0 0 "[ . 1 . 2]" 1
383 1 7 PHE QB 1 8 TRP H 3.490 . 3.490 2.898 2.777 3.055 . 0 0 "[ . 1 . 2]" 1
384 1 7 PHE QB 1 22 TYR QE 3.990 . 3.990 3.105 2.551 3.664 . 0 0 "[ . 1 . 2]" 1
385 1 7 PHE QD 1 8 TRP QB 3.770 . 3.770 3.520 3.314 3.614 . 0 0 "[ . 1 . 2]" 1
386 1 7 PHE QE 1 8 TRP QB 5.310 . 5.310 4.692 4.438 5.080 . 0 0 "[ . 1 . 2]" 1
387 1 7 PHE QE 1 32 ASN QB 5.340 . 5.340 3.489 3.051 4.110 . 0 0 "[ . 1 . 2]" 1
388 1 8 TRP QB 1 9 TRP H 4.380 . 4.380 3.980 3.945 4.016 . 0 0 "[ . 1 . 2]" 1
389 1 8 TRP QB 1 30 LEU HB3 5.340 . 5.340 5.222 4.987 5.309 . 0 0 "[ . 1 . 2]" 1
390 1 8 TRP QB 1 30 LEU MD1 5.340 . 5.340 4.704 4.373 4.936 . 0 0 "[ . 1 . 2]" 1
391 1 8 TRP HD1 1 32 ASN QB 3.370 . 3.370 2.561 1.984 2.836 . 0 0 "[ . 1 . 2]" 1
392 1 9 TRP H 1 32 ASN QB 5.340 . 5.340 4.672 4.478 4.983 . 0 0 "[ . 1 . 2]" 1
393 1 11 CYS H 1 12 GLY QA 5.340 . 5.340 4.571 4.412 4.672 . 0 0 "[ . 1 . 2]" 1
394 1 11 CYS HA 1 15 LYS QG 4.370 . 4.370 3.437 2.278 4.368 . 0 0 "[ . 1 . 2]" 1
395 1 11 CYS HA 1 15 LYS QD 4.270 . 4.270 3.748 2.897 4.271 0.001 11 0 "[ . 1 . 2]" 1
396 1 11 CYS QB 1 12 GLY H 2.880 . 2.880 2.855 2.450 2.882 0.002 10 0 "[ . 1 . 2]" 1
397 1 12 GLY H 1 15 LYS QG 5.120 . 5.120 4.040 3.330 4.555 . 0 0 "[ . 1 . 2]" 1
398 1 12 GLY H 1 15 LYS QD 5.340 . 5.340 4.310 3.126 5.325 . 0 0 "[ . 1 . 2]" 1
399 1 12 GLY QA 1 13 SER H 2.940 . 2.940 2.178 2.138 2.219 . 0 0 "[ . 1 . 2]" 1
400 1 14 GLY H 1 15 LYS QG 5.340 . 5.340 5.007 4.379 5.346 0.006 17 0 "[ . 1 . 2]" 1
401 1 14 GLY QA 1 15 LYS H 3.090 . 3.090 2.803 2.706 2.864 . 0 0 "[ . 1 . 2]" 1
402 1 15 LYS H 1 15 LYS QG 4.230 . 4.230 3.619 2.917 3.992 . 0 0 "[ . 1 . 2]" 1
403 1 15 LYS H 1 15 LYS QD 5.310 . 5.310 4.039 2.681 5.043 . 0 0 "[ . 1 . 2]" 1
404 1 15 LYS H 1 16 PRO QD 4.640 . 4.640 4.360 4.309 4.411 . 0 0 "[ . 1 . 2]" 1
405 1 15 LYS HA 1 15 LYS QG 3.510 . 3.510 2.340 2.027 2.748 . 0 0 "[ . 1 . 2]" 1
406 1 15 LYS HA 1 15 LYS QD 3.690 . 3.690 2.761 1.964 3.698 0.008 3 0 "[ . 1 . 2]" 1
407 1 15 LYS HA 1 16 PRO QG 5.060 . 5.060 3.876 3.685 4.160 . 0 0 "[ . 1 . 2]" 1
408 1 15 LYS HA 1 16 PRO QD 2.950 . 2.950 2.094 1.978 2.260 . 0 0 "[ . 1 . 2]" 1
409 1 15 LYS HB3 1 16 PRO QD 4.140 . 4.140 3.483 3.401 3.680 . 0 0 "[ . 1 . 2]" 1
410 1 15 LYS HB2 1 16 PRO QD 3.420 . 3.420 2.032 1.960 2.276 . 0 0 "[ . 1 . 2]" 1
411 1 15 LYS QG 1 16 PRO QD 3.630 . 3.630 2.897 2.393 3.428 . 0 0 "[ . 1 . 2]" 1
412 1 15 LYS QD 1 16 PRO QD 5.050 . 5.050 2.834 1.799 4.291 . 0 0 "[ . 1 . 2]" 1
413 1 20 PRO QB 1 21 LYS H 3.930 . 3.930 3.113 2.888 3.464 . 0 0 "[ . 1 . 2]" 1
414 1 22 TYR HA 1 23 VAL QG 5.440 . 5.440 3.108 3.001 3.231 . 0 0 "[ . 1 . 2]" 1
415 1 22 TYR QD 1 23 VAL QG 5.440 . 5.440 4.724 4.646 4.836 . 0 0 "[ . 1 . 2]" 1
416 1 22 TYR QD 1 32 ASN QB 5.340 . 5.340 4.033 3.728 4.338 . 0 0 "[ . 1 . 2]" 1
417 1 23 VAL H 1 23 VAL QG 3.270 . 3.270 2.299 1.992 2.402 . 0 0 "[ . 1 . 2]" 1
418 1 23 VAL QG 1 34 PRO HA 3.600 . 3.600 2.560 1.983 2.710 . 0 0 "[ . 1 . 2]" 1
419 1 23 VAL QG 1 34 PRO QB 4.020 . 4.020 2.966 2.340 3.640 . 0 0 "[ . 1 . 2]" 1
420 1 24 CYS HA 1 25 SER QB 4.920 . 4.920 4.127 4.036 4.555 . 0 0 "[ . 1 . 2]" 1
421 1 25 SER H 1 26 PRO QD 4.500 . 4.500 4.363 4.346 4.372 . 0 0 "[ . 1 . 2]" 1
422 1 25 SER HA 1 26 PRO QD 3.020 . 3.020 2.036 2.022 2.043 . 0 0 "[ . 1 . 2]" 1
423 1 25 SER QB 1 26 PRO QD 4.430 . 4.430 2.878 2.401 3.204 . 0 0 "[ . 1 . 2]" 1
424 1 25 SER QB 1 27 LYS H 4.960 . 4.960 3.349 2.738 3.963 . 0 0 "[ . 1 . 2]" 1
425 1 25 SER QB 1 28 TRP H 4.460 . 4.460 2.441 2.005 2.917 . 0 0 "[ . 1 . 2]" 1
426 1 25 SER QB 1 28 TRP HB3 3.620 . 3.620 2.591 2.106 3.006 . 0 0 "[ . 1 . 2]" 1
427 1 25 SER QB 1 28 TRP HD1 4.360 . 4.360 3.511 2.845 4.284 . 0 0 "[ . 1 . 2]" 1
428 1 25 SER QB 1 30 LEU H 3.830 . 3.830 2.899 2.598 3.368 . 0 0 "[ . 1 . 2]" 1
429 1 25 SER QB 1 30 LEU HB2 5.340 . 5.340 5.169 4.927 5.347 0.007 9 0 "[ . 1 . 2]" 1
430 1 25 SER QB 1 32 ASN H 5.250 . 5.250 4.846 4.469 5.251 0.001 16 0 "[ . 1 . 2]" 1
431 1 25 SER QB 1 32 ASN QB 5.180 . 5.180 4.877 4.454 5.182 0.002 16 0 "[ . 1 . 2]" 1
432 1 25 SER QB 1 32 ASN HD21 4.790 . 4.790 3.498 3.005 4.043 . 0 0 "[ . 1 . 2]" 1
433 1 25 SER QB 1 32 ASN HD22 4.940 . 4.940 2.446 1.959 3.113 . 0 0 "[ . 1 . 2]" 1
434 1 26 PRO HB3 1 27 LYS QB 4.550 . 4.550 4.179 3.990 4.338 . 0 0 "[ . 1 . 2]" 1
435 1 26 PRO QG 1 27 LYS H 4.070 . 4.070 2.184 1.985 2.348 . 0 0 "[ . 1 . 2]" 1
436 1 26 PRO QD 1 27 LYS H 4.910 . 4.910 2.568 2.412 2.695 . 0 0 "[ . 1 . 2]" 1
437 1 27 LYS H 1 27 LYS QB 3.150 . 3.150 2.304 2.271 2.690 . 0 0 "[ . 1 . 2]" 1
438 1 27 LYS H 1 27 LYS QG 4.130 . 4.130 3.909 1.916 4.054 . 0 0 "[ . 1 . 2]" 1
439 1 27 LYS HA 1 27 LYS QG 3.670 . 3.670 2.742 2.367 3.342 . 0 0 "[ . 1 . 2]" 1
440 1 27 LYS QB 1 27 LYS QE 4.410 . 4.410 2.919 1.979 3.818 . 0 0 "[ . 1 . 2]" 1
441 1 27 LYS QB 1 28 TRP H 3.280 . 3.280 2.471 1.987 3.299 0.019 1 0 "[ . 1 . 2]" 1
442 1 27 LYS QB 1 28 TRP HD1 4.350 . 4.350 3.081 2.070 4.350 0.000 1 0 "[ . 1 . 2]" 1
443 1 27 LYS QB 1 28 TRP HE1 4.540 . 4.540 3.792 3.205 4.494 . 0 0 "[ . 1 . 2]" 1
444 1 27 LYS QG 1 28 TRP HD1 4.430 . 4.430 3.718 2.484 4.126 . 0 0 "[ . 1 . 2]" 1
445 1 27 LYS QG 1 28 TRP HZ2 5.340 . 5.340 4.091 3.363 5.131 . 0 0 "[ . 1 . 2]" 1
446 1 30 LEU HB3 1 32 ASN QB 4.750 . 4.750 4.524 4.329 4.735 . 0 0 "[ . 1 . 2]" 1
447 1 30 LEU MD1 1 32 ASN QB 5.340 . 5.340 5.260 5.035 5.342 0.002 9 0 "[ . 1 . 2]" 1
448 1 32 ASN H 1 32 ASN QB 3.370 . 3.370 3.195 3.138 3.247 . 0 0 "[ . 1 . 2]" 1
449 1 34 PRO QB 1 35 MET H 3.780 . 3.780 3.072 1.946 3.783 0.003 5 0 "[ . 1 . 2]" 1
450 1 35 MET HA 1 36 PRO QD 3.480 . 3.480 2.022 1.924 2.175 . 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 55
_Distance_constraint_stats_list.Viol_total 4.985
_Distance_constraint_stats_list.Viol_max 0.017
_Distance_constraint_stats_list.Viol_rms 0.0027
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0014
_Distance_constraint_stats_list.Viol_average_violations_only 0.0045
_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 0.102 0.017 1 0 "[ . 1 . 2]"
1 11 CYS 0.102 0.008 5 0 "[ . 1 . 2]"
1 18 CYS 0.045 0.008 12 0 "[ . 1 . 2]"
1 19 CYS 0.102 0.017 1 0 "[ . 1 . 2]"
1 24 CYS 0.102 0.008 5 0 "[ . 1 . 2]"
1 31 CYS 0.045 0.008 12 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 CYS SG 1 19 CYS SG 2.020 . 2.040 2.045 2.040 2.057 0.017 1 0 "[ . 1 . 2]" 2
2 1 4 CYS CB 1 19 CYS SG 2.990 2.490 3.490 3.047 3.042 3.060 . 0 0 "[ . 1 . 2]" 2
3 1 4 CYS SG 1 19 CYS CB 2.990 2.490 3.490 3.048 3.042 3.058 . 0 0 "[ . 1 . 2]" 2
4 1 11 CYS SG 1 24 CYS SG 2.020 . 2.040 2.045 2.042 2.048 0.008 5 0 "[ . 1 . 2]" 2
5 1 11 CYS CB 1 24 CYS SG 2.990 2.490 3.490 3.048 3.044 3.051 . 0 0 "[ . 1 . 2]" 2
6 1 11 CYS SG 1 24 CYS CB 2.990 2.490 3.490 3.048 3.045 3.052 . 0 0 "[ . 1 . 2]" 2
7 1 18 CYS SG 1 31 CYS SG 2.020 . 2.040 2.014 1.992 2.044 0.008 12 0 "[ . 1 . 2]" 2
8 1 18 CYS CB 1 31 CYS SG 2.990 2.490 3.490 3.024 3.005 3.050 . 0 0 "[ . 1 . 2]" 2
9 1 18 CYS SG 1 31 CYS CB 2.990 2.490 3.490 3.021 3.001 3.047 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 12
_Distance_constraint_stats_list.Viol_count 52
_Distance_constraint_stats_list.Viol_total 6.879
_Distance_constraint_stats_list.Viol_max 0.020
_Distance_constraint_stats_list.Viol_rms 0.0036
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0014
_Distance_constraint_stats_list.Viol_average_violations_only 0.0066
_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 9 TRP 0.319 0.020 16 0 "[ . 1 . 2]"
1 11 CYS 0.010 0.003 9 0 "[ . 1 . 2]"
1 23 VAL 0.015 0.003 2 0 "[ . 1 . 2]"
1 25 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 GLY 0.010 0.003 9 0 "[ . 1 . 2]"
1 30 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 CYS 0.319 0.020 16 0 "[ . 1 . 2]"
1 32 ASN 0.015 0.003 2 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 23 VAL H 1 32 ASN O 2.000 . 2.300 1.910 1.797 2.237 0.003 2 0 "[ . 1 . 2]" 3
2 1 23 VAL N 1 32 ASN O 2.700 2.300 3.300 2.807 2.606 3.134 . 0 0 "[ . 1 . 2]" 3
3 1 23 VAL O 1 32 ASN H 2.000 . 2.300 1.992 1.798 2.254 0.002 1 0 "[ . 1 . 2]" 3
4 1 23 VAL O 1 32 ASN N 2.700 2.300 3.300 2.937 2.751 3.159 . 0 0 "[ . 1 . 2]" 3
5 1 25 SER H 1 30 LEU O 2.000 . 2.300 2.054 1.881 2.235 . 0 0 "[ . 1 . 2]" 3
6 1 25 SER N 1 30 LEU O 2.700 2.300 3.300 3.021 2.851 3.196 . 0 0 "[ . 1 . 2]" 3
7 1 9 TRP H 1 31 CYS O 2.000 . 2.300 2.308 2.293 2.320 0.020 16 0 "[ . 1 . 2]" 3
8 1 9 TRP N 1 31 CYS O 2.700 2.300 3.300 3.175 3.149 3.192 . 0 0 "[ . 1 . 2]" 3
9 1 9 TRP O 1 31 CYS H 2.000 . 2.300 1.848 1.784 2.314 0.016 16 0 "[ . 1 . 2]" 3
10 1 9 TRP O 1 31 CYS N 2.700 2.300 3.300 2.653 2.566 3.156 . 0 0 "[ . 1 . 2]" 3
11 1 11 CYS H 1 29 GLY O 2.000 . 2.300 1.851 1.797 2.085 0.003 9 0 "[ . 1 . 2]" 3
12 1 11 CYS N 1 29 GLY O 2.700 2.300 3.300 2.785 2.706 2.964 . 0 0 "[ . 1 . 2]" 3
stop_
save_
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