NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
573672 |
2m5x   |
19085 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m5x
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 451
_Distance_constraint_stats_list.Viol_count 303
_Distance_constraint_stats_list.Viol_total 27.488
_Distance_constraint_stats_list.Viol_max 0.028
_Distance_constraint_stats_list.Viol_rms 0.0014
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0053
_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 ALA 0.012 0.004 13 0 "[ . 1 . ]"
1 4 VAL 0.128 0.018 1 0 "[ . 1 . ]"
1 5 CYS 0.116 0.018 1 0 "[ . 1 . ]"
1 6 THR 0.124 0.016 7 0 "[ . 1 . ]"
1 7 THR 0.241 0.028 17 0 "[ . 1 . ]"
1 8 GLU 0.326 0.028 17 0 "[ . 1 . ]"
1 9 TRP 0.394 0.016 5 0 "[ . 1 . ]"
1 10 ASP 0.053 0.008 7 0 "[ . 1 . ]"
1 11 PRO 0.339 0.015 7 0 "[ . 1 . ]"
1 12 VAL 0.004 0.002 14 0 "[ . 1 . ]"
1 13 CYS 0.016 0.003 12 0 "[ . 1 . ]"
1 14 GLY 0.003 0.002 4 0 "[ . 1 . ]"
1 15 LYS 0.058 0.006 8 0 "[ . 1 . ]"
1 16 ASP 0.002 0.002 11 0 "[ . 1 . ]"
1 17 GLY 0.003 0.002 4 0 "[ . 1 . ]"
1 18 LYS 0.002 0.002 11 0 "[ . 1 . ]"
1 19 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 20 TYR 0.000 0.000 . 0 "[ . 1 . ]"
1 21 SER 0.004 0.003 1 0 "[ . 1 . ]"
1 22 ASN 0.112 0.011 2 0 "[ . 1 . ]"
1 23 LEU 0.032 0.011 2 0 "[ . 1 . ]"
1 24 CYS 0.015 0.007 13 0 "[ . 1 . ]"
1 25 TRP 0.022 0.007 13 0 "[ . 1 . ]"
1 26 LEU 0.122 0.011 14 0 "[ . 1 . ]"
1 27 ASN 0.000 0.000 . 0 "[ . 1 . ]"
1 28 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 29 ALA 0.010 0.007 1 0 "[ . 1 . ]"
1 30 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 31 VAL 0.288 0.015 1 0 "[ . 1 . ]"
1 32 GLY 0.216 0.015 1 0 "[ . 1 . ]"
1 33 LEU 0.058 0.018 14 0 "[ . 1 . ]"
1 34 ASP 0.019 0.005 17 0 "[ . 1 . ]"
1 35 HIS 0.126 0.018 14 0 "[ . 1 . ]"
1 36 GLU 0.014 0.006 12 0 "[ . 1 . ]"
1 37 GLY 0.017 0.003 12 0 "[ . 1 . ]"
1 38 GLU 0.111 0.016 5 0 "[ . 1 . ]"
1 39 CYS 0.016 0.008 17 0 "[ . 1 . ]"
1 40 LEU 0.000 0.000 . 0 "[ . 1 . ]"
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 35 HIS HA 1 35 HIS HD2 4.670 . 4.670 4.007 2.683 4.682 0.012 17 0 "[ . 1 . ]" 1
2 1 25 TRP HA 1 28 GLU HB3 4.690 . 4.690 4.156 3.887 4.668 . 0 0 "[ . 1 . ]" 1
3 1 28 GLU HB3 1 29 ALA HA 5.050 . 5.050 4.402 4.261 4.633 . 0 0 "[ . 1 . ]" 1
4 1 9 TRP HE1 1 11 PRO HD2 4.840 . 4.840 3.720 3.557 3.917 . 0 0 "[ . 1 . ]" 1
5 1 9 TRP HE1 1 11 PRO HG2 4.260 . 4.260 4.132 4.077 4.171 . 0 0 "[ . 1 . ]" 1
6 1 9 TRP HE1 1 11 PRO HD3 4.700 . 4.700 3.270 3.192 3.401 . 0 0 "[ . 1 . ]" 1
7 1 14 GLY H 1 18 LYS H 4.800 . 4.800 3.417 3.104 4.088 . 0 0 "[ . 1 . ]" 1
8 1 14 GLY H 1 20 TYR QD 3.910 . 3.910 2.868 2.685 3.123 . 0 0 "[ . 1 . ]" 1
9 1 13 CYS HA 1 14 GLY H 3.160 . 3.160 2.152 2.126 2.196 . 0 0 "[ . 1 . ]" 1
10 1 14 GLY H 1 19 THR HA 4.620 . 4.620 3.748 3.561 3.943 . 0 0 "[ . 1 . ]" 1
11 1 13 CYS HB2 1 14 GLY H 4.970 . 4.970 4.330 4.159 4.503 . 0 0 "[ . 1 . ]" 1
12 1 14 GLY H 1 26 LEU QD 4.580 . 4.580 3.227 3.088 3.378 . 0 0 "[ . 1 . ]" 1
13 1 14 GLY H 1 15 LYS H 5.420 . 5.420 4.600 4.551 4.650 . 0 0 "[ . 1 . ]" 1
14 1 14 GLY H 1 20 TYR H 5.060 . 5.060 4.343 4.192 4.485 . 0 0 "[ . 1 . ]" 1
15 1 12 VAL H 1 20 TYR H 4.110 . 4.110 2.934 2.794 3.061 . 0 0 "[ . 1 . ]" 1
16 1 20 TYR H 1 20 TYR QD 3.850 . 3.850 2.843 2.775 2.928 . 0 0 "[ . 1 . ]" 1
17 1 13 CYS HA 1 20 TYR H 4.330 . 4.330 3.209 3.049 3.398 . 0 0 "[ . 1 . ]" 1
18 1 19 THR HA 1 20 TYR H 3.040 . 3.040 2.166 2.139 2.192 . 0 0 "[ . 1 . ]" 1
19 1 35 HIS HA 1 36 GLU H 3.290 . 3.290 2.297 2.217 2.336 . 0 0 "[ . 1 . ]" 1
20 1 19 THR HB 1 20 TYR H 4.940 . 4.940 4.164 4.057 4.269 . 0 0 "[ . 1 . ]" 1
21 1 20 TYR H 1 20 TYR HB3 4.150 . 4.150 3.715 3.696 3.741 . 0 0 "[ . 1 . ]" 1
22 1 20 TYR H 1 20 TYR HB2 3.680 . 3.680 2.512 2.487 2.552 . 0 0 "[ . 1 . ]" 1
23 1 36 GLU H 1 36 GLU HG3 4.020 . 4.020 3.182 2.754 4.025 0.005 5 0 "[ . 1 . ]" 1
24 1 36 GLU H 1 36 GLU HG2 4.020 . 4.020 3.757 2.713 4.026 0.006 12 0 "[ . 1 . ]" 1
25 1 36 GLU H 1 36 GLU HB3 3.890 . 3.890 3.665 3.604 3.702 . 0 0 "[ . 1 . ]" 1
26 1 36 GLU H 1 36 GLU HB2 3.890 . 3.890 2.450 2.364 2.504 . 0 0 "[ . 1 . ]" 1
27 1 19 THR MG 1 20 TYR H 3.660 . 3.660 2.655 2.543 2.766 . 0 0 "[ . 1 . ]" 1
28 1 12 VAL QG 1 20 TYR H 4.530 . 4.530 3.054 2.855 3.202 . 0 0 "[ . 1 . ]" 1
29 1 26 LEU QD 1 34 ASP H 5.460 . 5.460 4.036 3.925 4.214 . 0 0 "[ . 1 . ]" 1
30 1 33 LEU HG 1 34 ASP H 4.160 . 4.160 2.732 2.448 2.864 . 0 0 "[ . 1 . ]" 1
31 1 15 LYS HG3 1 34 ASP H 4.790 . 4.790 4.288 3.970 4.758 . 0 0 "[ . 1 . ]" 1
32 1 33 LEU HB3 1 34 ASP H 5.110 . 5.110 4.057 3.993 4.131 . 0 0 "[ . 1 . ]" 1
33 1 33 LEU HB2 1 34 ASP H 5.110 . 5.110 4.192 4.148 4.240 . 0 0 "[ . 1 . ]" 1
34 1 34 ASP H 1 34 ASP HB2 3.700 . 3.700 2.881 2.734 3.076 . 0 0 "[ . 1 . ]" 1
35 1 34 ASP H 1 34 ASP HB3 3.570 . 3.570 2.917 2.781 3.093 . 0 0 "[ . 1 . ]" 1
36 1 20 TYR HB2 1 21 SER H 4.290 . 4.290 4.167 4.105 4.194 . 0 0 "[ . 1 . ]" 1
37 1 20 TYR HB3 1 21 SER H 3.970 . 3.970 3.126 3.010 3.182 . 0 0 "[ . 1 . ]" 1
38 1 33 LEU HA 1 34 ASP H 3.050 . 3.050 2.278 2.250 2.316 . 0 0 "[ . 1 . ]" 1
39 1 14 GLY HA3 1 34 ASP H 5.170 . 5.170 4.441 4.295 4.647 . 0 0 "[ . 1 . ]" 1
40 1 15 LYS HA 1 34 ASP H 5.040 . 5.040 4.763 4.407 5.006 . 0 0 "[ . 1 . ]" 1
41 1 20 TYR HA 1 21 SER H 3.100 . 3.100 2.215 2.185 2.249 . 0 0 "[ . 1 . ]" 1
42 1 14 GLY HA2 1 34 ASP H 4.020 . 4.020 2.729 2.582 2.953 . 0 0 "[ . 1 . ]" 1
43 1 20 TYR QD 1 21 SER H 4.520 . 4.520 3.961 3.817 4.095 . 0 0 "[ . 1 . ]" 1
44 1 34 ASP H 1 35 HIS H 3.620 . 3.620 2.211 2.097 2.268 . 0 0 "[ . 1 . ]" 1
45 1 21 SER H 1 22 ASN H 3.900 . 3.900 2.895 2.671 3.016 . 0 0 "[ . 1 . ]" 1
46 1 33 LEU H 1 34 ASP H 5.480 . 5.480 4.653 4.621 4.682 . 0 0 "[ . 1 . ]" 1
47 1 15 LYS H 1 34 ASP H 4.750 . 4.750 4.126 3.902 4.300 . 0 0 "[ . 1 . ]" 1
48 1 12 VAL QG 1 23 LEU H . . 5.150 3.426 3.175 3.806 . 0 0 "[ . 1 . ]" 1
49 1 15 LYS H 1 26 LEU QD . . 4.760 3.684 3.427 3.903 . 0 0 "[ . 1 . ]" 1
50 1 15 LYS H 1 31 VAL MG2 5.040 . 5.040 4.585 4.342 4.907 . 0 0 "[ . 1 . ]" 1
51 1 15 LYS H 1 31 VAL MG1 3.790 . 3.790 2.284 2.135 2.520 . 0 0 "[ . 1 . ]" 1
52 1 10 ASP H 1 11 PRO HD3 4.220 . 4.220 3.255 3.199 3.332 . 0 0 "[ . 1 . ]" 1
53 1 15 LYS H 1 15 LYS HG3 3.520 . 3.520 2.426 2.247 2.585 . 0 0 "[ . 1 . ]" 1
54 1 15 LYS H 1 15 LYS HB2 3.260 . 3.260 2.418 2.285 2.493 . 0 0 "[ . 1 . ]" 1
55 1 23 LEU H 1 23 LEU HB3 3.520 . 3.520 2.473 2.381 2.578 . 0 0 "[ . 1 . ]" 1
56 1 23 LEU H 1 23 LEU HB2 3.520 . 3.520 2.449 2.318 2.590 . 0 0 "[ . 1 . ]" 1
57 1 15 LYS H 1 15 LYS HB3 3.650 . 3.650 3.606 3.561 3.639 . 0 0 "[ . 1 . ]" 1
58 1 8 GLU HB3 1 9 TRP H 4.370 . 4.370 3.632 3.093 4.250 . 0 0 "[ . 1 . ]" 1
59 1 8 GLU HB2 1 9 TRP H 4.370 . 4.370 4.160 3.154 4.380 0.010 5 0 "[ . 1 . ]" 1
60 1 8 GLU HG3 1 9 TRP H 4.790 . 4.790 4.128 2.996 4.798 0.008 17 0 "[ . 1 . ]" 1
61 1 8 GLU HG2 1 9 TRP H 4.790 . 4.790 4.122 2.992 4.801 0.011 12 0 "[ . 1 . ]" 1
62 1 10 ASP H 1 10 ASP HB3 4.130 . 4.130 2.765 2.701 2.856 . 0 0 "[ . 1 . ]" 1
63 1 10 ASP H 1 10 ASP HB2 4.130 . 4.130 3.183 3.104 3.296 . 0 0 "[ . 1 . ]" 1
64 1 10 ASP H 1 22 ASN HB2 4.690 . 4.690 4.216 3.772 4.691 0.001 13 0 "[ . 1 . ]" 1
65 1 22 ASN HB2 1 23 LEU H 3.360 . 3.360 2.639 2.200 3.371 0.011 2 0 "[ . 1 . ]" 1
66 1 9 TRP H 1 9 TRP HB3 3.370 . 3.370 2.374 2.294 2.473 . 0 0 "[ . 1 . ]" 1
67 1 9 TRP H 1 9 TRP HB2 3.370 . 3.370 2.691 2.515 2.852 . 0 0 "[ . 1 . ]" 1
68 1 10 ASP H 1 22 ASN HB3 3.930 . 3.930 3.204 2.888 3.653 . 0 0 "[ . 1 . ]" 1
69 1 22 ASN HB3 1 23 LEU H 3.760 . 3.760 3.357 2.278 3.748 . 0 0 "[ . 1 . ]" 1
70 1 15 LYS H 1 32 GLY HA3 5.040 . 5.040 4.219 4.023 4.446 . 0 0 "[ . 1 . ]" 1
71 1 10 ASP H 1 21 SER HA 5.220 . 5.220 4.577 4.245 4.949 . 0 0 "[ . 1 . ]" 1
72 1 15 LYS H 1 33 LEU HA 4.790 . 4.790 3.867 3.608 4.137 . 0 0 "[ . 1 . ]" 1
73 1 10 ASP H 1 11 PRO HA 4.590 . 4.590 4.032 3.855 4.160 . 0 0 "[ . 1 . ]" 1
74 1 8 GLU HA 1 9 TRP H 2.970 . 2.970 2.143 2.056 2.211 . 0 0 "[ . 1 . ]" 1
75 1 14 GLY HA2 1 15 LYS H 3.370 . 3.370 2.478 2.377 2.536 . 0 0 "[ . 1 . ]" 1
76 1 10 ASP H 1 22 ASN HA 4.390 . 4.390 2.332 1.925 2.774 . 0 0 "[ . 1 . ]" 1
77 1 9 TRP HA 1 10 ASP H 3.060 . 3.060 2.146 2.098 2.190 . 0 0 "[ . 1 . ]" 1
78 1 22 ASN HA 1 23 LEU H 3.400 . 3.400 2.389 2.273 2.476 . 0 0 "[ . 1 . ]" 1
79 1 9 TRP H 1 9 TRP HD1 5.270 . 5.270 4.857 4.703 5.012 . 0 0 "[ . 1 . ]" 1
80 1 9 TRP HE3 1 10 ASP H 4.630 . 4.630 3.824 3.661 3.994 . 0 0 "[ . 1 . ]" 1
81 1 8 GLU H 1 9 TRP H 5.500 . 5.500 4.578 4.535 4.622 . 0 0 "[ . 1 . ]" 1
82 1 15 LYS H 1 17 GLY H 4.680 . 4.680 4.198 4.085 4.297 . 0 0 "[ . 1 . ]" 1
83 1 23 LEU H 1 24 CYS H 4.640 . 4.640 2.630 2.365 2.784 . 0 0 "[ . 1 . ]" 1
84 1 15 LYS H 1 16 ASP H 4.280 . 4.280 2.651 2.499 2.808 . 0 0 "[ . 1 . ]" 1
85 1 26 LEU QD 1 33 LEU H 4.270 . 4.270 3.137 2.879 3.477 . 0 0 "[ . 1 . ]" 1
86 1 31 VAL MG2 1 32 GLY H 4.520 . 4.520 4.267 4.223 4.304 . 0 0 "[ . 1 . ]" 1
87 1 31 VAL MG1 1 32 GLY H 3.950 . 3.950 2.396 2.212 2.514 . 0 0 "[ . 1 . ]" 1
88 1 33 LEU H 1 33 LEU HG 4.740 . 4.740 4.473 4.418 4.512 . 0 0 "[ . 1 . ]" 1
89 1 33 LEU H 1 33 LEU HB3 3.400 . 3.400 2.417 2.347 2.493 . 0 0 "[ . 1 . ]" 1
90 1 15 LYS HG2 1 32 GLY H 5.500 . 5.500 5.479 5.231 5.506 0.006 8 0 "[ . 1 . ]" 1
91 1 15 LYS HG3 1 32 GLY H 5.500 . 5.500 3.936 3.563 4.336 . 0 0 "[ . 1 . ]" 1
92 1 15 LYS HB2 1 32 GLY H 4.220 . 4.220 3.455 3.077 3.562 . 0 0 "[ . 1 . ]" 1
93 1 31 VAL HB 1 32 GLY H 4.700 . 4.700 3.581 3.456 3.706 . 0 0 "[ . 1 . ]" 1
94 1 33 LEU H 1 33 LEU HB2 3.400 . 3.400 2.547 2.448 2.645 . 0 0 "[ . 1 . ]" 1
95 1 15 LYS HB3 1 32 GLY H 5.190 . 5.190 5.115 4.695 5.194 0.004 5 0 "[ . 1 . ]" 1
96 1 34 ASP HB3 1 35 HIS HE1 4.640 . 4.640 4.568 4.223 4.645 0.005 17 0 "[ . 1 . ]" 1
97 1 32 GLY HA3 1 33 LEU H 3.520 . 3.520 3.008 2.923 3.093 . 0 0 "[ . 1 . ]" 1
98 1 32 GLY HA2 1 33 LEU H 3.250 . 3.250 2.288 2.246 2.353 . 0 0 "[ . 1 . ]" 1
99 1 31 VAL HA 1 32 GLY H 3.220 . 3.220 2.196 2.150 2.242 . 0 0 "[ . 1 . ]" 1
100 1 31 VAL H 1 32 GLY H 4.530 . 4.530 4.539 4.533 4.545 0.015 1 0 "[ . 1 . ]" 1
101 1 16 ASP H 1 17 GLY H 3.440 . 3.440 2.549 2.426 2.691 . 0 0 "[ . 1 . ]" 1
102 1 27 ASN H 1 28 GLU H 3.520 . 3.520 2.738 2.677 2.787 . 0 0 "[ . 1 . ]" 1
103 1 13 CYS H 1 37 GLY H 4.560 . 4.560 4.268 4.127 4.396 . 0 0 "[ . 1 . ]" 1
104 1 38 GLU H 1 39 CYS H 5.500 . 5.500 4.632 4.602 4.661 . 0 0 "[ . 1 . ]" 1
105 1 16 ASP H 1 18 LYS H 4.280 . 4.280 3.594 3.399 3.741 . 0 0 "[ . 1 . ]" 1
106 1 28 GLU H 1 30 GLY H 5.500 . 5.500 3.960 3.740 4.020 . 0 0 "[ . 1 . ]" 1
107 1 28 GLU H 1 29 ALA H 4.050 . 4.050 2.647 2.458 2.701 . 0 0 "[ . 1 . ]" 1
108 1 26 LEU H 1 27 ASN H 4.010 . 4.010 2.633 2.575 2.673 . 0 0 "[ . 1 . ]" 1
109 1 22 ASN H 1 22 ASN HD21 5.160 . 5.160 4.384 3.807 4.818 . 0 0 "[ . 1 . ]" 1
110 1 13 CYS HA 1 39 CYS H 5.000 . 5.000 4.719 4.274 5.001 0.001 1 0 "[ . 1 . ]" 1
111 1 19 THR HA 1 39 CYS H 3.980 . 3.980 3.667 3.404 3.974 . 0 0 "[ . 1 . ]" 1
112 1 6 THR H 1 6 THR HB 3.560 . 3.560 3.567 3.561 3.576 0.016 7 0 "[ . 1 . ]" 1
113 1 6 THR HB 1 7 THR H 3.230 . 3.230 2.590 2.255 2.955 . 0 0 "[ . 1 . ]" 1
114 1 7 THR H 1 7 THR HB 3.890 . 3.890 3.659 3.566 3.734 . 0 0 "[ . 1 . ]" 1
115 1 13 CYS H 1 14 GLY HA2 4.870 . 4.870 4.706 4.578 4.783 . 0 0 "[ . 1 . ]" 1
116 1 5 CYS HA 1 6 THR H 3.510 . 3.510 2.307 2.187 2.435 . 0 0 "[ . 1 . ]" 1
117 1 39 CYS HA 1 40 LEU H 3.170 . 3.170 2.489 2.355 2.741 . 0 0 "[ . 1 . ]" 1
118 1 12 VAL HA 1 13 CYS H 3.190 . 3.190 2.397 2.334 2.473 . 0 0 "[ . 1 . ]" 1
119 1 18 LYS HA 1 19 THR H 2.940 . 2.940 2.135 2.072 2.193 . 0 0 "[ . 1 . ]" 1
120 1 13 CYS H 1 36 GLU HA 4.350 . 4.350 3.459 3.308 3.724 . 0 0 "[ . 1 . ]" 1
121 1 24 CYS HA 1 27 ASN H 4.690 . 4.690 3.443 3.092 3.735 . 0 0 "[ . 1 . ]" 1
122 1 14 GLY HA3 1 16 ASP H 4.070 . 4.070 3.029 2.835 3.152 . 0 0 "[ . 1 . ]" 1
123 1 19 THR H 1 19 THR HB 3.250 . 3.250 2.460 2.365 2.652 . 0 0 "[ . 1 . ]" 1
124 1 38 GLU HA 1 39 CYS H 3.220 . 3.220 2.321 2.245 2.396 . 0 0 "[ . 1 . ]" 1
125 1 23 LEU HA 1 27 ASN H 4.390 . 4.390 4.103 3.991 4.228 . 0 0 "[ . 1 . ]" 1
126 1 39 CYS HB2 1 40 LEU H 4.170 . 4.170 3.197 2.152 3.892 . 0 0 "[ . 1 . ]" 1
127 1 39 CYS H 1 39 CYS HB2 3.940 . 3.940 2.961 2.395 3.948 0.008 17 0 "[ . 1 . ]" 1
128 1 27 ASN HB2 1 28 GLU H 4.110 . 4.110 3.728 2.702 4.100 . 0 0 "[ . 1 . ]" 1
129 1 16 ASP H 1 16 ASP HB2 4.200 . 4.200 2.813 2.332 3.679 . 0 0 "[ . 1 . ]" 1
130 1 27 ASN H 1 27 ASN HB2 3.730 . 3.730 2.477 2.174 2.932 . 0 0 "[ . 1 . ]" 1
131 1 27 ASN H 1 27 ASN HB3 3.730 . 3.730 2.674 2.175 3.627 . 0 0 "[ . 1 . ]" 1
132 1 27 ASN HB3 1 28 GLU H 4.110 . 4.110 2.729 2.497 3.766 . 0 0 "[ . 1 . ]" 1
133 1 13 CYS H 1 13 CYS HB2 3.580 . 3.580 3.011 2.572 3.211 . 0 0 "[ . 1 . ]" 1
134 1 39 CYS HB3 1 40 LEU H 4.170 . 4.170 2.854 2.071 3.821 . 0 0 "[ . 1 . ]" 1
135 1 39 CYS H 1 39 CYS HB3 3.940 . 3.940 3.514 3.114 3.685 . 0 0 "[ . 1 . ]" 1
136 1 16 ASP H 1 16 ASP HB3 4.200 . 4.200 2.973 2.506 3.670 . 0 0 "[ . 1 . ]" 1
137 1 13 CYS HB2 1 39 CYS H 5.500 . 5.500 3.443 3.024 3.937 . 0 0 "[ . 1 . ]" 1
138 1 38 GLU HG3 1 39 CYS H 5.500 . 5.500 4.688 4.363 4.960 . 0 0 "[ . 1 . ]" 1
139 1 28 GLU H 1 28 GLU HB2 3.020 . 3.020 2.410 2.284 2.535 . 0 0 "[ . 1 . ]" 1
140 1 28 GLU H 1 28 GLU HB3 3.770 . 3.770 3.606 3.564 3.644 . 0 0 "[ . 1 . ]" 1
141 1 38 GLU HB2 1 39 CYS H 3.670 . 3.670 3.069 2.451 3.673 0.003 7 0 "[ . 1 . ]" 1
142 1 15 LYS HB3 1 16 ASP H 4.420 . 4.420 4.030 3.836 4.113 . 0 0 "[ . 1 . ]" 1
143 1 38 GLU HB3 1 39 CYS H 4.740 . 4.740 3.096 2.471 3.701 . 0 0 "[ . 1 . ]" 1
144 1 12 VAL HB 1 13 CYS H 3.400 . 3.400 2.524 2.399 2.659 . 0 0 "[ . 1 . ]" 1
145 1 26 LEU HB3 1 27 ASN H 3.480 . 3.480 2.485 2.376 2.574 . 0 0 "[ . 1 . ]" 1
146 1 23 LEU HG 1 27 ASN H 5.020 . 5.020 4.079 3.909 4.228 . 0 0 "[ . 1 . ]" 1
147 1 18 LYS HB2 1 19 THR H 4.290 . 4.290 4.002 3.819 4.269 . 0 0 "[ . 1 . ]" 1
148 1 15 LYS HB2 1 16 ASP H 4.210 . 4.210 3.253 3.021 3.367 . 0 0 "[ . 1 . ]" 1
149 1 28 GLU H 1 29 ALA MB 5.280 . 5.280 4.333 4.175 4.381 . 0 0 "[ . 1 . ]" 1
150 1 18 LYS HB3 1 19 THR H 4.290 . 4.290 3.001 2.760 3.362 . 0 0 "[ . 1 . ]" 1
151 1 6 THR H 1 6 THR MG 4.070 . 4.070 2.563 2.263 2.839 . 0 0 "[ . 1 . ]" 1
152 1 7 THR H 1 7 THR MG 3.870 . 3.870 2.607 2.398 2.740 . 0 0 "[ . 1 . ]" 1
153 1 13 CYS H 1 13 CYS HB3 3.310 . 3.310 2.664 2.561 3.222 . 0 0 "[ . 1 . ]" 1
154 1 13 CYS H 1 26 LEU HG 5.500 . 5.500 4.933 4.711 5.085 . 0 0 "[ . 1 . ]" 1
155 1 26 LEU HG 1 27 ASN H 5.500 . 5.500 4.783 4.663 4.896 . 0 0 "[ . 1 . ]" 1
156 1 19 THR MG 1 39 CYS H 4.090 . 4.090 2.745 1.883 3.271 . 0 0 "[ . 1 . ]" 1
157 1 19 THR H 1 19 THR MG 4.230 . 4.230 3.761 3.732 3.788 . 0 0 "[ . 1 . ]" 1
158 1 16 ASP H 1 31 VAL MG1 3.620 . 3.620 2.073 1.922 2.196 . 0 0 "[ . 1 . ]" 1
159 1 26 LEU HB2 1 27 ASN H 4.060 . 4.060 3.803 3.740 3.852 . 0 0 "[ . 1 . ]" 1
160 1 12 VAL QG 1 13 CYS H 4.210 . 4.210 3.241 3.162 3.297 . 0 0 "[ . 1 . ]" 1
161 1 16 ASP H 1 31 VAL MG2 4.940 . 4.940 4.051 3.828 4.298 . 0 0 "[ . 1 . ]" 1
162 1 13 CYS H 1 26 LEU QD 5.350 . 5.350 4.685 4.498 4.914 . 0 0 "[ . 1 . ]" 1
163 1 26 LEU QD 1 27 ASN H 5.500 . 5.500 3.074 2.977 3.174 . 0 0 "[ . 1 . ]" 1
164 1 11 PRO HB3 1 12 VAL H 4.410 . 4.410 3.813 3.620 3.899 . 0 0 "[ . 1 . ]" 1
165 1 11 PRO HB3 1 38 GLU H 4.780 . 4.780 4.547 4.321 4.781 0.001 2 0 "[ . 1 . ]" 1
166 1 12 VAL H 1 12 VAL QG 3.570 . 3.570 2.251 2.209 2.273 . 0 0 "[ . 1 . ]" 1
167 1 12 VAL QG 1 37 GLY H 4.070 . 4.070 2.883 2.605 3.108 . 0 0 "[ . 1 . ]" 1
168 1 17 GLY H 1 31 VAL MG1 5.200 . 5.200 4.177 4.058 4.306 . 0 0 "[ . 1 . ]" 1
169 1 11 PRO HB2 1 38 GLU H 3.860 . 3.860 3.036 2.753 3.333 . 0 0 "[ . 1 . ]" 1
170 1 12 VAL H 1 19 THR MG 4.650 . 4.650 3.311 2.966 3.632 . 0 0 "[ . 1 . ]" 1
171 1 19 THR MG 1 38 GLU H 5.240 . 5.240 4.390 4.298 4.616 . 0 0 "[ . 1 . ]" 1
172 1 11 PRO HG3 1 38 GLU H 4.400 . 4.400 4.228 3.863 4.407 0.007 7 0 "[ . 1 . ]" 1
173 1 11 PRO HG2 1 38 GLU H 4.880 . 4.880 3.704 3.326 4.019 . 0 0 "[ . 1 . ]" 1
174 1 3 ALA MB 1 4 VAL H 5.180 . 5.180 2.765 1.882 3.751 . 0 0 "[ . 1 . ]" 1
175 1 23 LEU HB3 1 24 CYS H 4.940 . 4.940 2.945 2.850 3.039 . 0 0 "[ . 1 . ]" 1
176 1 23 LEU HB2 1 24 CYS H 4.940 . 4.940 4.056 3.918 4.132 . 0 0 "[ . 1 . ]" 1
177 1 12 VAL HB 1 37 GLY H 4.580 . 4.580 4.511 4.320 4.582 0.002 14 0 "[ . 1 . ]" 1
178 1 4 VAL H 1 4 VAL HB 4.140 . 4.140 3.804 3.714 3.919 . 0 0 "[ . 1 . ]" 1
179 1 38 GLU H 1 38 GLU HB3 3.700 . 3.700 3.327 3.054 3.601 . 0 0 "[ . 1 . ]" 1
180 1 36 GLU HB2 1 37 GLY H 4.410 . 4.410 4.032 3.980 4.126 . 0 0 "[ . 1 . ]" 1
181 1 36 GLU HB3 1 37 GLY H 4.410 . 4.410 2.994 2.914 3.173 . 0 0 "[ . 1 . ]" 1
182 1 38 GLU H 1 38 GLU HG3 3.740 . 3.740 2.303 2.166 2.650 . 0 0 "[ . 1 . ]" 1
183 1 38 GLU H 1 38 GLU HG2 4.000 . 4.000 2.556 1.817 3.640 . 0 0 "[ . 1 . ]" 1
184 1 13 CYS HB2 1 37 GLY H 5.500 . 5.500 5.483 5.328 5.503 0.003 12 0 "[ . 1 . ]" 1
185 1 24 CYS H 1 24 CYS HB3 3.720 . 3.720 2.903 2.057 3.632 . 0 0 "[ . 1 . ]" 1
186 1 22 ASN HB2 1 24 CYS H 4.870 . 4.870 2.547 2.203 2.780 . 0 0 "[ . 1 . ]" 1
187 1 24 CYS H 1 24 CYS HB2 3.720 . 3.720 2.544 2.165 2.927 . 0 0 "[ . 1 . ]" 1
188 1 37 GLY HA2 1 38 GLU H 3.440 . 3.440 2.477 2.300 2.565 . 0 0 "[ . 1 . ]" 1
189 1 15 LYS HA 1 17 GLY H 4.510 . 4.510 3.305 3.136 3.463 . 0 0 "[ . 1 . ]" 1
190 1 11 PRO HA 1 12 VAL H 3.050 . 3.050 2.092 2.073 2.127 . 0 0 "[ . 1 . ]" 1
191 1 14 GLY HA3 1 17 GLY H 4.250 . 4.250 4.110 3.933 4.252 0.002 4 0 "[ . 1 . ]" 1
192 1 36 GLU HA 1 37 GLY H 3.270 . 3.270 2.331 2.287 2.372 . 0 0 "[ . 1 . ]" 1
193 1 3 ALA HA 1 4 VAL H 3.540 . 3.540 2.552 2.175 3.544 0.004 13 0 "[ . 1 . ]" 1
194 1 12 VAL HA 1 37 GLY H 3.340 . 3.340 2.344 2.269 2.422 . 0 0 "[ . 1 . ]" 1
195 1 37 GLY HA3 1 38 GLU H 3.490 . 3.490 2.680 2.572 2.887 . 0 0 "[ . 1 . ]" 1
196 1 17 GLY H 1 18 LYS H 3.450 . 3.450 2.667 2.515 2.958 . 0 0 "[ . 1 . ]" 1
197 1 4 VAL H 1 5 CYS H 4.520 . 4.520 1.990 1.767 2.216 . 0 0 "[ . 1 . ]" 1
198 1 24 CYS H 1 25 TRP H 4.120 . 4.120 2.822 2.743 2.903 . 0 0 "[ . 1 . ]" 1
199 1 7 THR HA 1 8 GLU H 2.990 . 2.990 3.004 2.991 3.018 0.028 17 0 "[ . 1 . ]" 1
200 1 6 THR HA 1 8 GLU H 5.100 . 5.100 3.807 3.278 4.143 . 0 0 "[ . 1 . ]" 1
201 1 7 THR HB 1 8 GLU H 4.500 . 4.500 4.304 4.135 4.455 . 0 0 "[ . 1 . ]" 1
202 1 25 TRP HB3 1 25 TRP HE3 3.850 . 3.850 3.023 2.887 3.349 . 0 0 "[ . 1 . ]" 1
203 1 8 GLU H 1 8 GLU HB2 3.980 . 3.980 2.506 2.219 3.633 . 0 0 "[ . 1 . ]" 1
204 1 8 GLU H 1 8 GLU HB3 3.980 . 3.980 3.124 2.441 3.609 . 0 0 "[ . 1 . ]" 1
205 1 7 THR MG 1 8 GLU H 5.220 . 5.220 4.210 4.005 4.388 . 0 0 "[ . 1 . ]" 1
206 1 18 LYS H 1 18 LYS HG3 4.620 . 4.620 3.572 2.320 4.203 . 0 0 "[ . 1 . ]" 1
207 1 30 GLY H 1 31 VAL MG2 5.500 . 5.500 3.739 3.625 3.844 . 0 0 "[ . 1 . ]" 1
208 1 4 VAL MG1 1 5 CYS H 5.500 . 5.500 4.154 3.995 4.315 . 0 0 "[ . 1 . ]" 1
209 1 4 VAL MG2 1 5 CYS H 5.500 . 5.500 2.598 1.911 3.113 . 0 0 "[ . 1 . ]" 1
210 1 18 LYS H 1 18 LYS HG2 4.620 . 4.620 2.915 2.139 4.210 . 0 0 "[ . 1 . ]" 1
211 1 18 LYS H 1 18 LYS HB3 3.930 . 3.930 3.715 3.586 3.822 . 0 0 "[ . 1 . ]" 1
212 1 29 ALA MB 1 30 GLY H 4.070 . 4.070 3.062 2.941 3.128 . 0 0 "[ . 1 . ]" 1
213 1 18 LYS H 1 18 LYS HB2 3.930 . 3.930 2.583 2.372 2.707 . 0 0 "[ . 1 . ]" 1
214 1 4 VAL HB 1 5 CYS H 4.520 . 4.520 3.941 2.918 4.362 . 0 0 "[ . 1 . ]" 1
215 1 24 CYS HB3 1 25 TRP H 3.870 . 3.870 2.973 2.283 3.871 0.001 9 0 "[ . 1 . ]" 1
216 1 25 TRP H 1 25 TRP HB2 3.550 . 3.550 2.477 2.353 2.608 . 0 0 "[ . 1 . ]" 1
217 1 24 CYS HB2 1 25 TRP H 3.870 . 3.870 3.404 2.479 3.877 0.007 13 0 "[ . 1 . ]" 1
218 1 9 TRP HE3 1 21 SER HA 4.400 . 4.400 3.787 3.356 4.333 . 0 0 "[ . 1 . ]" 1
219 1 25 TRP H 1 25 TRP HB3 3.950 . 3.950 3.620 3.579 3.656 . 0 0 "[ . 1 . ]" 1
220 1 4 VAL HA 1 5 CYS H 3.450 . 3.450 3.389 3.218 3.468 0.018 1 0 "[ . 1 . ]" 1
221 1 28 GLU HA 1 30 GLY H 4.780 . 4.780 3.833 3.736 3.998 . 0 0 "[ . 1 . ]" 1
222 1 14 GLY HA3 1 18 LYS H 4.790 . 4.790 4.006 3.746 4.576 . 0 0 "[ . 1 . ]" 1
223 1 25 TRP HA 1 25 TRP HE3 3.770 . 3.770 2.239 1.971 2.449 . 0 0 "[ . 1 . ]" 1
224 1 27 ASN HA 1 30 GLY H 4.380 . 4.380 3.421 3.335 3.663 . 0 0 "[ . 1 . ]" 1
225 1 9 TRP HA 1 9 TRP HE3 3.640 . 3.640 2.567 2.279 2.765 . 0 0 "[ . 1 . ]" 1
226 1 30 GLY H 1 31 VAL H 3.590 . 3.590 2.675 2.596 2.741 . 0 0 "[ . 1 . ]" 1
227 1 29 ALA H 1 30 GLY H 3.610 . 3.610 2.489 2.441 2.531 . 0 0 "[ . 1 . ]" 1
228 1 25 TRP H 1 25 TRP HD1 3.640 . 3.640 3.287 2.967 3.643 0.003 8 0 "[ . 1 . ]" 1
229 1 25 TRP H 1 26 LEU H 3.750 . 3.750 2.614 2.430 2.729 . 0 0 "[ . 1 . ]" 1
230 1 20 TYR QD 1 26 LEU H 5.350 . 5.350 3.913 3.803 4.077 . 0 0 "[ . 1 . ]" 1
231 1 20 TYR QD 1 22 ASN H 5.260 . 5.260 5.116 4.932 5.147 . 0 0 "[ . 1 . ]" 1
232 1 22 ASN H 1 22 ASN HD22 5.160 . 5.160 4.378 3.867 5.039 . 0 0 "[ . 1 . ]" 1
233 1 27 ASN HA 1 29 ALA H 5.230 . 5.230 4.266 4.138 4.389 . 0 0 "[ . 1 . ]" 1
234 1 20 TYR HA 1 22 ASN H 4.710 . 4.710 4.568 4.334 4.683 . 0 0 "[ . 1 . ]" 1
235 1 33 LEU HA 1 35 HIS H 4.470 . 4.470 4.391 4.213 4.470 . 5 0 "[ . 1 . ]" 1
236 1 23 LEU HA 1 26 LEU H 4.070 . 4.070 3.255 3.185 3.315 . 0 0 "[ . 1 . ]" 1
237 1 25 TRP HB3 1 25 TRP HD1 3.650 . 3.650 3.592 3.415 3.651 0.001 16 0 "[ . 1 . ]" 1
238 1 25 TRP HB3 1 26 LEU H 5.020 . 5.020 3.848 3.681 4.020 . 0 0 "[ . 1 . ]" 1
239 1 22 ASN H 1 25 TRP HB3 5.420 . 5.420 4.715 4.386 5.052 . 0 0 "[ . 1 . ]" 1
240 1 22 ASN H 1 23 LEU HA 5.320 . 5.320 5.244 5.189 5.296 . 0 0 "[ . 1 . ]" 1
241 1 21 SER HB3 1 22 ASN H 4.590 . 4.590 3.760 3.505 3.934 . 0 0 "[ . 1 . ]" 1
242 1 11 PRO HA 1 22 ASN H 5.500 . 5.500 4.889 4.661 5.001 . 0 0 "[ . 1 . ]" 1
243 1 21 SER HB2 1 22 ASN H 4.590 . 4.590 2.850 2.211 3.635 . 0 0 "[ . 1 . ]" 1
244 1 25 TRP HB2 1 25 TRP HD1 3.250 . 3.250 2.575 2.533 2.593 . 0 0 "[ . 1 . ]" 1
245 1 22 ASN H 1 25 TRP HB2 4.630 . 4.630 3.115 2.861 3.460 . 0 0 "[ . 1 . ]" 1
246 1 25 TRP HB2 1 26 LEU H 4.110 . 4.110 2.915 2.769 3.004 . 0 0 "[ . 1 . ]" 1
247 1 26 LEU HA 1 29 ALA H 4.340 . 4.340 3.613 3.529 3.703 . 0 0 "[ . 1 . ]" 1
248 1 20 TYR HB3 1 22 ASN H 4.030 . 4.030 3.643 3.479 3.728 . 0 0 "[ . 1 . ]" 1
249 1 20 TYR HB3 1 26 LEU H 4.340 . 4.340 2.921 2.834 2.993 . 0 0 "[ . 1 . ]" 1
250 1 28 GLU HB2 1 29 ALA H 4.420 . 4.420 2.892 2.754 3.105 . 0 0 "[ . 1 . ]" 1
251 1 28 GLU HB3 1 29 ALA H 4.040 . 4.040 3.767 3.610 4.037 . 0 0 "[ . 1 . ]" 1
252 1 9 TRP HZ2 1 38 GLU HG3 4.830 . 4.830 4.315 3.296 4.846 0.016 5 0 "[ . 1 . ]" 1
253 1 9 TRP HZ2 1 38 GLU HG2 4.500 . 4.500 3.628 3.273 4.095 . 0 0 "[ . 1 . ]" 1
254 1 20 TYR HB2 1 22 ASN H 4.970 . 4.970 4.764 4.627 4.865 . 0 0 "[ . 1 . ]" 1
255 1 20 TYR HB2 1 26 LEU H 4.530 . 4.530 3.575 3.470 3.669 . 0 0 "[ . 1 . ]" 1
256 1 34 ASP HB3 1 35 HIS H 3.380 . 3.380 2.281 2.139 2.601 . 0 0 "[ . 1 . ]" 1
257 1 34 ASP HB2 1 35 HIS H 4.000 . 4.000 3.496 3.378 3.646 . 0 0 "[ . 1 . ]" 1
258 1 26 LEU H 1 26 LEU HB3 3.350 . 3.350 2.427 2.379 2.464 . 0 0 "[ . 1 . ]" 1
259 1 12 VAL HB 1 35 HIS H 5.500 . 5.500 5.049 4.826 5.308 . 0 0 "[ . 1 . ]" 1
260 1 29 ALA H 1 29 ALA MB 3.120 . 3.120 2.221 2.212 2.235 . 0 0 "[ . 1 . ]" 1
261 1 9 TRP HZ2 1 11 PRO HG3 4.480 . 4.480 2.607 2.576 2.647 . 0 0 "[ . 1 . ]" 1
262 1 9 TRP HZ2 1 11 PRO HG2 4.330 . 4.330 4.333 4.328 4.337 0.007 7 0 "[ . 1 . ]" 1
263 1 9 TRP HZ2 1 11 PRO HD3 4.440 . 4.440 3.781 3.636 3.949 . 0 0 "[ . 1 . ]" 1
264 1 9 TRP HZ2 1 11 PRO HB2 5.040 . 5.040 4.184 4.039 4.669 . 0 0 "[ . 1 . ]" 1
265 1 13 CYS HB3 1 35 HIS H 3.840 . 3.840 2.712 2.261 3.012 . 0 0 "[ . 1 . ]" 1
266 1 26 LEU H 1 26 LEU HG 5.000 . 5.000 4.535 4.495 4.559 . 0 0 "[ . 1 . ]" 1
267 1 33 LEU HG 1 35 HIS H 4.390 . 4.390 3.808 3.440 4.068 . 0 0 "[ . 1 . ]" 1
268 1 26 LEU H 1 26 LEU HB2 3.460 . 3.460 2.494 2.443 2.520 . 0 0 "[ . 1 . ]" 1
269 1 26 LEU H 1 26 LEU QD 4.660 . 4.660 3.729 3.708 3.743 . 0 0 "[ . 1 . ]" 1
270 1 12 VAL QG 1 22 ASN H 5.230 . 5.230 4.494 4.195 4.661 . 0 0 "[ . 1 . ]" 1
271 1 9 TRP HZ2 1 11 PRO HB3 4.390 . 4.390 3.164 2.978 3.685 . 0 0 "[ . 1 . ]" 1
272 1 20 TYR QD 1 31 VAL MG1 5.500 . 5.500 5.180 4.930 5.378 . 0 0 "[ . 1 . ]" 1
273 1 20 TYR QD 1 26 LEU HB2 4.410 . 4.410 3.323 3.175 3.508 . 0 0 "[ . 1 . ]" 1
274 1 20 TYR QD 1 31 VAL MG2 5.450 . 5.450 4.206 3.979 4.332 . 0 0 "[ . 1 . ]" 1
275 1 12 VAL QG 1 20 TYR QD 4.130 . 4.130 3.273 3.116 3.417 . 0 0 "[ . 1 . ]" 1
276 1 20 TYR QD 1 26 LEU QD 3.630 . 3.630 2.313 2.075 2.507 . 0 0 "[ . 1 . ]" 1
277 1 9 TRP HH2 1 11 PRO HB3 4.930 . 4.930 3.236 3.102 3.706 . 0 0 "[ . 1 . ]" 1
278 1 9 TRP HH2 1 11 PRO HD3 4.790 . 4.790 4.688 4.590 4.791 0.001 11 0 "[ . 1 . ]" 1
279 1 9 TRP HZ3 1 11 PRO HD3 4.770 . 4.770 4.775 4.773 4.780 0.010 17 0 "[ . 1 . ]" 1
280 1 9 TRP HD1 1 11 PRO HD3 4.540 . 4.540 3.561 3.509 3.649 . 0 0 "[ . 1 . ]" 1
281 1 20 TYR QD 1 29 ALA MB 5.300 . 5.300 3.695 3.528 3.934 . 0 0 "[ . 1 . ]" 1
282 1 13 CYS HB3 1 35 HIS HD2 5.130 . 5.130 3.365 1.949 5.132 0.002 14 0 "[ . 1 . ]" 1
283 1 9 TRP HD1 1 11 PRO HG2 5.370 . 5.370 5.378 5.374 5.385 0.015 7 0 "[ . 1 . ]" 1
284 1 34 ASP HB2 1 35 HIS HD2 5.140 . 5.140 4.839 4.631 5.139 . 0 0 "[ . 1 . ]" 1
285 1 34 ASP HB3 1 35 HIS HD2 4.380 . 4.380 3.292 2.993 3.724 . 0 0 "[ . 1 . ]" 1
286 1 20 TYR HB2 1 20 TYR QD 3.400 . 3.400 2.461 2.410 2.523 . 0 0 "[ . 1 . ]" 1
287 1 20 TYR QD 1 26 LEU HA 4.290 . 4.290 3.262 3.186 3.412 . 0 0 "[ . 1 . ]" 1
288 1 20 TYR HB3 1 20 TYR QD 3.370 . 3.370 2.414 2.365 2.462 . 0 0 "[ . 1 . ]" 1
289 1 9 TRP HD1 1 11 PRO HD2 4.450 . 4.450 3.778 3.673 3.906 . 0 0 "[ . 1 . ]" 1
290 1 20 TYR QD 1 25 TRP HB2 3.950 . 3.950 2.715 2.349 2.939 . 0 0 "[ . 1 . ]" 1
291 1 20 TYR QD 1 25 TRP HB3 3.610 . 3.610 2.251 2.095 2.541 . 0 0 "[ . 1 . ]" 1
292 1 9 TRP HH2 1 21 SER HA 4.770 . 4.770 3.779 3.556 3.964 . 0 0 "[ . 1 . ]" 1
293 1 9 TRP HZ3 1 21 SER HA 3.810 . 3.810 2.596 2.346 3.213 . 0 0 "[ . 1 . ]" 1
294 1 14 GLY HA3 1 20 TYR QD 4.460 . 4.460 3.829 3.604 4.078 . 0 0 "[ . 1 . ]" 1
295 1 20 TYR HA 1 20 TYR QD 3.860 . 3.860 2.905 2.752 3.018 . 0 0 "[ . 1 . ]" 1
296 1 20 TYR QD 1 25 TRP HA 5.040 . 5.040 4.286 4.202 4.391 . 0 0 "[ . 1 . ]" 1
297 1 19 THR HA 1 20 TYR QD 4.910 . 4.910 3.651 3.561 3.815 . 0 0 "[ . 1 . ]" 1
298 1 13 CYS HA 1 20 TYR QD 4.560 . 4.560 3.402 3.039 3.748 . 0 0 "[ . 1 . ]" 1
299 1 26 LEU QD 1 31 VAL H 5.000 . 5.000 2.990 2.914 3.106 . 0 0 "[ . 1 . ]" 1
300 1 31 VAL H 1 31 VAL MG2 3.470 . 3.470 1.929 1.863 2.012 . 0 0 "[ . 1 . ]" 1
301 1 31 VAL H 1 31 VAL MG1 3.960 . 3.960 3.764 3.702 3.825 . 0 0 "[ . 1 . ]" 1
302 1 31 VAL H 1 31 VAL HB 3.390 . 3.390 2.956 2.892 3.029 . 0 0 "[ . 1 . ]" 1
303 1 29 ALA MB 1 31 VAL H 3.970 . 3.970 2.877 2.715 3.051 . 0 0 "[ . 1 . ]" 1
304 1 22 ASN HB3 1 22 ASN HD22 3.850 . 3.850 3.585 3.407 3.859 0.009 10 0 "[ . 1 . ]" 1
305 1 27 ASN HA 1 27 ASN HD22 5.020 . 5.020 3.851 3.486 4.616 . 0 0 "[ . 1 . ]" 1
306 1 27 ASN HA 1 31 VAL H 5.260 . 5.260 4.471 4.082 5.045 . 0 0 "[ . 1 . ]" 1
307 1 13 CYS HA 1 19 THR HA 4.800 . 4.800 2.384 2.288 2.528 . 0 0 "[ . 1 . ]" 1
308 1 13 CYS HA 1 14 GLY HA3 4.540 . 4.540 4.366 4.330 4.425 . 0 0 "[ . 1 . ]" 1
309 1 13 CYS HA 1 19 THR MG 4.840 . 4.840 3.958 3.559 4.211 . 0 0 "[ . 1 . ]" 1
310 1 12 VAL HA 1 36 GLU HA 3.610 . 3.610 2.685 2.475 3.147 . 0 0 "[ . 1 . ]" 1
311 1 12 VAL HB 1 36 GLU HA 4.190 . 4.190 3.647 3.359 4.097 . 0 0 "[ . 1 . ]" 1
312 1 14 GLY HA3 1 31 VAL MG1 4.150 . 4.150 2.672 2.463 2.931 . 0 0 "[ . 1 . ]" 1
313 1 31 VAL HA 1 31 VAL MG1 3.580 . 3.580 2.215 2.190 2.239 . 0 0 "[ . 1 . ]" 1
314 1 12 VAL QG 1 36 GLU HA 3.600 . 3.600 2.501 2.225 2.827 . 0 0 "[ . 1 . ]" 1
315 1 3 ALA HA 1 4 VAL MG1 4.960 . 4.960 3.879 3.466 4.672 . 0 0 "[ . 1 . ]" 1
316 1 3 ALA HA 1 4 VAL MG2 4.960 . 4.960 3.851 3.541 4.467 . 0 0 "[ . 1 . ]" 1
317 1 11 PRO HA 1 12 VAL QG 4.820 . 4.820 3.219 3.137 3.280 . 0 0 "[ . 1 . ]" 1
318 1 26 LEU QD 1 31 VAL HA 5.400 . 5.400 4.110 4.072 4.188 . 0 0 "[ . 1 . ]" 1
319 1 14 GLY HA3 1 26 LEU QD 3.790 . 3.790 2.489 2.249 2.789 . 0 0 "[ . 1 . ]" 1
320 1 26 LEU QD 1 33 LEU HA 3.970 . 3.970 2.555 2.411 2.748 . 0 0 "[ . 1 . ]" 1
321 1 23 LEU HA 1 26 LEU QD 5.010 . 5.010 3.777 3.662 3.925 . 0 0 "[ . 1 . ]" 1
322 1 33 LEU HA 1 33 LEU MD2 4.540 . 4.540 3.785 3.485 3.946 . 0 0 "[ . 1 . ]" 1
323 1 12 VAL QG 1 23 LEU HA 3.250 . 3.250 2.118 1.980 2.341 . 0 0 "[ . 1 . ]" 1
324 1 11 PRO HB3 1 38 GLU HA 4.550 . 4.550 4.335 4.166 4.475 . 0 0 "[ . 1 . ]" 1
325 1 11 PRO HB3 1 21 SER HA 4.320 . 4.320 3.514 3.043 3.713 . 0 0 "[ . 1 . ]" 1
326 1 33 LEU HA 1 33 LEU MD1 4.540 . 4.540 2.655 2.183 3.553 . 0 0 "[ . 1 . ]" 1
327 1 23 LEU HA 1 23 LEU MD1 4.780 . 4.780 2.191 2.148 2.235 . 0 0 "[ . 1 . ]" 1
328 1 23 LEU HA 1 23 LEU MD2 4.780 . 4.780 3.909 3.884 3.920 . 0 0 "[ . 1 . ]" 1
329 1 11 PRO HD3 1 21 SER HA 4.760 . 4.760 4.646 4.394 4.761 0.001 11 0 "[ . 1 . ]" 1
330 1 11 PRO HB2 1 21 SER HA 5.130 . 5.130 4.946 4.540 5.130 . 0 0 "[ . 1 . ]" 1
331 1 11 PRO HB2 1 38 GLU HA 4.040 . 4.040 3.091 2.866 3.292 . 0 0 "[ . 1 . ]" 1
332 1 23 LEU HA 1 26 LEU HB2 4.070 . 4.070 3.162 3.024 3.256 . 0 0 "[ . 1 . ]" 1
333 1 33 LEU HA 1 33 LEU HG 3.980 . 3.980 2.951 2.490 3.253 . 0 0 "[ . 1 . ]" 1
334 1 19 THR MG 1 38 GLU HA 3.290 . 3.290 2.219 2.071 2.434 . 0 0 "[ . 1 . ]" 1
335 1 15 LYS HA 1 15 LYS HG2 3.470 . 3.470 2.407 2.328 2.472 . 0 0 "[ . 1 . ]" 1
336 1 15 LYS HA 1 15 LYS HG3 3.820 . 3.820 3.095 2.767 3.391 . 0 0 "[ . 1 . ]" 1
337 1 15 LYS HG3 1 32 GLY HA2 5.500 . 5.500 4.474 4.165 4.979 . 0 0 "[ . 1 . ]" 1
338 1 23 LEU HA 1 26 LEU HB3 3.890 . 3.890 2.594 2.465 2.687 . 0 0 "[ . 1 . ]" 1
339 1 23 LEU HA 1 23 LEU HG 3.300 . 3.300 3.178 3.067 3.272 . 0 0 "[ . 1 . ]" 1
340 1 15 LYS HA 1 34 ASP HB2 3.940 . 3.940 2.235 2.044 2.531 . 0 0 "[ . 1 . ]" 1
341 1 38 GLU HA 1 38 GLU HG3 3.930 . 3.930 3.526 2.639 3.858 . 0 0 "[ . 1 . ]" 1
342 1 20 TYR HB3 1 25 TRP HB3 3.900 . 3.900 3.413 3.152 3.846 . 0 0 "[ . 1 . ]" 1
343 1 15 LYS HG3 1 32 GLY HA3 4.100 . 4.100 3.141 2.726 3.683 . 0 0 "[ . 1 . ]" 1
344 1 11 PRO HG3 1 37 GLY HA2 4.340 . 4.340 4.110 3.896 4.311 . 0 0 "[ . 1 . ]" 1
345 1 10 ASP HB3 1 22 ASN HB3 4.330 . 4.330 3.433 3.139 3.684 . 0 0 "[ . 1 . ]" 1
346 1 10 ASP HB2 1 22 ASN HB3 4.330 . 4.330 4.317 4.056 4.338 0.008 7 0 "[ . 1 . ]" 1
347 1 20 TYR HB3 1 25 TRP HB2 3.990 . 3.990 2.341 2.108 2.574 . 0 0 "[ . 1 . ]" 1
348 1 26 LEU HA 1 26 LEU QD 3.550 . 3.550 2.231 2.200 2.267 . 0 0 "[ . 1 . ]" 1
349 1 20 TYR HB3 1 26 LEU QD 4.390 . 4.390 4.243 4.152 4.265 . 0 0 "[ . 1 . ]" 1
350 1 12 VAL QG 1 20 TYR HB3 3.940 . 3.940 3.431 3.306 3.562 . 0 0 "[ . 1 . ]" 1
351 1 20 TYR HB3 1 26 LEU HB2 4.390 . 4.390 3.092 3.009 3.215 . 0 0 "[ . 1 . ]" 1
352 1 26 LEU HA 1 26 LEU HG 3.830 . 3.830 3.813 3.777 3.832 0.002 9 0 "[ . 1 . ]" 1
353 1 26 LEU HA 1 29 ALA MB 3.850 . 3.850 2.850 2.733 2.915 . 0 0 "[ . 1 . ]" 1
354 1 12 VAL QG 1 20 TYR HB2 3.630 . 3.630 2.212 2.107 2.349 . 0 0 "[ . 1 . ]" 1
355 1 20 TYR HB2 1 26 LEU HB2 4.270 . 4.270 2.329 2.242 2.430 . 0 0 "[ . 1 . ]" 1
356 1 20 TYR HB2 1 26 LEU QD 5.300 . 5.300 3.376 3.300 3.453 . 0 0 "[ . 1 . ]" 1
357 1 11 PRO HG2 1 38 GLU HG2 4.630 . 4.630 3.882 3.332 4.637 0.007 2 0 "[ . 1 . ]" 1
358 1 11 PRO HG2 1 38 GLU HG3 5.050 . 5.050 4.458 3.277 5.058 0.008 5 0 "[ . 1 . ]" 1
359 1 13 CYS HB2 1 19 THR MG 5.230 . 5.230 4.010 3.463 4.866 . 0 0 "[ . 1 . ]" 1
360 1 19 THR MG 1 38 GLU HG3 5.500 . 5.500 4.144 3.060 4.740 . 0 0 "[ . 1 . ]" 1
361 1 19 THR MG 1 38 GLU HG2 4.730 . 4.730 3.464 2.138 4.566 . 0 0 "[ . 1 . ]" 1
362 1 11 PRO HB2 1 38 GLU HG2 4.590 . 4.590 2.787 2.465 3.759 . 0 0 "[ . 1 . ]" 1
363 1 11 PRO HB2 1 38 GLU HG3 4.440 . 4.440 3.532 2.065 4.442 0.002 6 0 "[ . 1 . ]" 1
364 1 19 THR MG 1 38 GLU HB2 4.510 . 4.510 3.164 2.329 3.928 . 0 0 "[ . 1 . ]" 1
365 1 15 LYS HG2 1 34 ASP HB2 4.920 . 4.920 2.388 2.138 2.787 . 0 0 "[ . 1 . ]" 1
366 1 15 LYS HG3 1 34 ASP HB2 5.200 . 5.200 2.903 2.316 3.295 . 0 0 "[ . 1 . ]" 1
367 1 19 THR MG 1 38 GLU HB3 4.330 . 4.330 2.335 2.071 2.687 . 0 0 "[ . 1 . ]" 1
368 1 15 LYS HB2 1 15 LYS HG3 2.830 . 2.830 2.431 2.307 2.519 . 0 0 "[ . 1 . ]" 1
369 1 29 ALA MB 1 31 VAL MG1 4.390 . 4.390 4.326 4.256 4.397 0.007 1 0 "[ . 1 . ]" 1
370 1 29 ALA MB 1 31 VAL MG2 3.370 . 3.370 2.045 2.015 2.080 . 0 0 "[ . 1 . ]" 1
371 1 26 LEU QD 1 31 VAL HB . . 3.920 2.102 2.005 2.288 . 0 0 "[ . 1 . ]" 1
372 1 26 LEU QD 1 29 ALA MB . . 3.760 3.277 3.163 3.432 . 0 0 "[ . 1 . ]" 1
373 1 26 LEU HG 1 31 VAL MG2 5.230 . 5.230 5.237 5.234 5.241 0.011 14 0 "[ . 1 . ]" 1
374 1 12 VAL QG 1 26 LEU HG 3.850 . 3.850 2.361 2.246 2.567 . 0 0 "[ . 1 . ]" 1
375 1 11 PRO HB2 1 19 THR MG 4.620 . 4.620 3.324 2.820 3.917 . 0 0 "[ . 1 . ]" 1
376 1 12 VAL QG 1 19 THR MG 5.450 . 5.450 4.240 4.034 4.466 . 0 0 "[ . 1 . ]" 1
377 1 12 VAL QG 1 26 LEU HB2 3.680 . 3.680 2.233 2.168 2.277 . 0 0 "[ . 1 . ]" 1
378 1 26 LEU QD 1 31 VAL MG1 3.790 . 3.790 3.265 3.114 3.471 . 0 0 "[ . 1 . ]" 1
379 1 26 LEU QD 1 31 VAL MG2 4.230 . 4.230 2.516 2.488 2.547 . 0 0 "[ . 1 . ]" 1
380 1 12 VAL QG 1 26 LEU QD 3.440 . 3.440 2.867 2.784 3.004 . 0 0 "[ . 1 . ]" 1
381 1 11 PRO HA 1 21 SER HA 4.680 . 4.680 3.198 2.941 3.330 . 0 0 "[ . 1 . ]" 1
382 1 38 GLU H 1 38 GLU HB2 3.910 . 3.910 3.099 2.460 3.540 . 0 0 "[ . 1 . ]" 1
383 1 3 ALA HA 1 4 VAL QG 4.250 . 4.250 3.433 3.191 4.014 . 0 0 "[ . 1 . ]" 1
384 1 4 VAL H 1 4 VAL QG 4.250 . 4.250 2.137 1.942 2.414 . 0 0 "[ . 1 . ]" 1
385 1 4 VAL QG 1 5 CYS H 4.790 . 4.790 2.563 1.908 3.046 . 0 0 "[ . 1 . ]" 1
386 1 5 CYS H 1 5 CYS QB 3.620 . 3.620 2.534 2.206 2.952 . 0 0 "[ . 1 . ]" 1
387 1 8 GLU HA 1 9 TRP QB 4.740 . 4.740 4.073 4.000 4.201 . 0 0 "[ . 1 . ]" 1
388 1 8 GLU QG 1 9 TRP H 4.120 . 4.120 3.561 2.806 3.996 . 0 0 "[ . 1 . ]" 1
389 1 9 TRP QB 1 9 TRP HD1 3.280 . 3.280 2.552 2.523 2.584 . 0 0 "[ . 1 . ]" 1
390 1 9 TRP QB 1 9 TRP HE3 3.580 . 3.580 2.873 2.803 2.973 . 0 0 "[ . 1 . ]" 1
391 1 9 TRP HE3 1 21 SER QB 3.780 . 3.780 2.733 2.402 2.915 . 0 0 "[ . 1 . ]" 1
392 1 9 TRP HZ3 1 21 SER QB 3.940 . 3.940 2.353 2.075 2.644 . 0 0 "[ . 1 . ]" 1
393 1 9 TRP HH2 1 21 SER QB 4.780 . 4.780 4.412 3.919 4.783 0.003 1 0 "[ . 1 . ]" 1
394 1 10 ASP QB 1 22 ASN HB3 3.650 . 3.650 3.303 3.039 3.493 . 0 0 "[ . 1 . ]" 1
395 1 12 VAL QG 1 36 GLU QG 4.930 . 4.930 3.270 2.645 4.362 . 0 0 "[ . 1 . ]" 1
396 1 12 VAL QG 1 23 LEU QD 3.490 . 3.490 1.989 1.921 2.049 . 0 0 "[ . 1 . ]" 1
397 1 13 CYS H 1 33 LEU QD 4.570 . 4.570 3.097 2.694 3.664 . 0 0 "[ . 1 . ]" 1
398 1 15 LYS HA 1 15 LYS QD 4.660 . 4.660 4.008 3.912 4.213 . 0 0 "[ . 1 . ]" 1
399 1 15 LYS HB3 1 15 LYS QD 3.640 . 3.640 2.460 2.365 2.737 . 0 0 "[ . 1 . ]" 1
400 1 15 LYS QD 1 32 GLY H 4.440 . 4.440 3.639 3.208 4.445 0.005 14 0 "[ . 1 . ]" 1
401 1 15 LYS QD 1 32 GLY HA3 3.370 . 3.370 2.893 2.260 3.365 . 0 0 "[ . 1 . ]" 1
402 1 16 ASP H 1 16 ASP QB 3.680 . 3.680 2.410 2.185 2.657 . 0 0 "[ . 1 . ]" 1
403 1 16 ASP H 1 18 LYS QG 5.340 . 5.340 4.771 4.336 5.342 0.002 11 0 "[ . 1 . ]" 1
404 1 16 ASP QB 1 31 VAL MG1 3.040 . 3.040 2.345 2.003 2.713 . 0 0 "[ . 1 . ]" 1
405 1 16 ASP QB 1 31 VAL MG2 5.340 . 5.340 3.357 2.741 4.067 . 0 0 "[ . 1 . ]" 1
406 1 18 LYS H 1 18 LYS QB 3.270 . 3.270 2.537 2.340 2.654 . 0 0 "[ . 1 . ]" 1
407 1 18 LYS H 1 18 LYS QG 3.780 . 3.780 2.549 2.124 2.889 . 0 0 "[ . 1 . ]" 1
408 1 18 LYS HA 1 18 LYS QG 3.680 . 3.680 2.895 2.325 3.172 . 0 0 "[ . 1 . ]" 1
409 1 18 LYS QB 1 19 THR H 3.640 . 3.640 2.919 2.699 3.244 . 0 0 "[ . 1 . ]" 1
410 1 18 LYS QB 1 20 TYR QD 4.140 . 4.140 3.863 3.629 4.086 . 0 0 "[ . 1 . ]" 1
411 1 18 LYS QG 1 19 THR H 5.340 . 5.340 4.416 3.821 4.709 . 0 0 "[ . 1 . ]" 1
412 1 21 SER H 1 21 SER QB 3.380 . 3.380 2.635 2.513 2.778 . 0 0 "[ . 1 . ]" 1
413 1 21 SER QB 1 22 ASN H 4.030 . 4.030 2.742 2.190 3.322 . 0 0 "[ . 1 . ]" 1
414 1 22 ASN H 1 22 ASN QD 4.340 . 4.340 3.898 3.418 4.347 0.007 13 0 "[ . 1 . ]" 1
415 1 22 ASN HB3 1 22 ASN QD 3.290 . 3.290 2.433 2.057 3.066 . 0 0 "[ . 1 . ]" 1
416 1 22 ASN QD 1 25 TRP HD1 4.620 . 4.620 3.498 2.831 4.243 . 0 0 "[ . 1 . ]" 1
417 1 22 ASN QD 1 25 TRP HE1 3.770 . 3.770 3.060 2.355 3.750 . 0 0 "[ . 1 . ]" 1
418 1 23 LEU H 1 23 LEU QB 3.050 . 3.050 2.189 2.160 2.225 . 0 0 "[ . 1 . ]" 1
419 1 23 LEU H 1 23 LEU QD 4.860 . 4.860 3.700 3.635 3.750 . 0 0 "[ . 1 . ]" 1
420 1 23 LEU HA 1 23 LEU QD 3.450 . 3.450 2.180 2.138 2.222 . 0 0 "[ . 1 . ]" 1
421 1 23 LEU QB 1 23 LEU QD 2.620 . 2.620 1.943 1.934 1.950 . 0 0 "[ . 1 . ]" 1
422 1 23 LEU QB 1 24 CYS H 4.250 . 4.250 2.879 2.788 2.962 . 0 0 "[ . 1 . ]" 1
423 1 23 LEU QD 1 26 LEU H 5.220 . 5.220 4.183 4.065 4.275 . 0 0 "[ . 1 . ]" 1
424 1 23 LEU QD 1 26 LEU HB3 4.580 . 4.580 2.435 2.312 2.562 . 0 0 "[ . 1 . ]" 1
425 1 23 LEU QD 1 27 ASN H 5.120 . 5.120 3.817 3.610 3.963 . 0 0 "[ . 1 . ]" 1
426 1 24 CYS HA 1 27 ASN QB 3.860 . 3.860 2.733 2.341 3.046 . 0 0 "[ . 1 . ]" 1
427 1 24 CYS QB 1 25 TRP H 3.350 . 3.350 2.527 2.262 3.009 . 0 0 "[ . 1 . ]" 1
428 1 26 LEU QD 1 33 LEU QB 3.540 . 3.540 2.474 2.269 2.815 . 0 0 "[ . 1 . ]" 1
429 1 27 ASN HA 1 27 ASN QD 4.320 . 4.320 2.651 1.846 4.036 . 0 0 "[ . 1 . ]" 1
430 1 27 ASN QB 1 28 GLU H 3.560 . 3.560 2.574 2.459 2.767 . 0 0 "[ . 1 . ]" 1
431 1 28 GLU H 1 28 GLU QG 2.760 . 2.760 2.432 2.301 2.590 . 0 0 "[ . 1 . ]" 1
432 1 28 GLU HA 1 28 GLU QG 3.680 . 3.680 2.763 2.349 3.070 . 0 0 "[ . 1 . ]" 1
433 1 32 GLY HA2 1 33 LEU QB 5.340 . 5.340 4.092 4.050 4.119 . 0 0 "[ . 1 . ]" 1
434 1 33 LEU H 1 33 LEU QD 4.760 . 4.760 3.725 3.705 3.739 . 0 0 "[ . 1 . ]" 1
435 1 33 LEU HA 1 33 LEU QD 3.830 . 3.830 2.520 2.172 3.134 . 0 0 "[ . 1 . ]" 1
436 1 33 LEU QB 1 33 LEU QD 2.810 . 2.810 1.919 1.884 1.946 . 0 0 "[ . 1 . ]" 1
437 1 33 LEU QB 1 34 ASP H 4.280 . 4.280 3.671 3.622 3.726 . 0 0 "[ . 1 . ]" 1
438 1 33 LEU QB 1 35 HIS H 5.340 . 5.340 5.288 5.121 5.358 0.018 14 0 "[ . 1 . ]" 1
439 1 33 LEU QD 1 34 ASP H 3.550 . 3.550 2.522 2.183 3.026 . 0 0 "[ . 1 . ]" 1
440 1 33 LEU QD 1 35 HIS H 3.480 . 3.480 3.341 3.178 3.477 . 0 0 "[ . 1 . ]" 1
441 1 33 LEU QD 1 36 GLU H 5.440 . 5.440 4.078 3.550 4.680 . 0 0 "[ . 1 . ]" 1
442 1 33 LEU QD 1 36 GLU HA 4.560 . 4.560 3.053 2.818 3.545 . 0 0 "[ . 1 . ]" 1
443 1 33 LEU QD 1 36 GLU QG 4.350 . 4.350 2.547 2.194 3.700 . 0 0 "[ . 1 . ]" 1
444 1 35 HIS QB 1 35 HIS HD2 3.450 . 3.450 2.856 2.631 3.253 . 0 0 "[ . 1 . ]" 1
445 1 35 HIS QB 1 35 HIS HE1 4.710 . 4.710 4.488 4.389 4.561 . 0 0 "[ . 1 . ]" 1
446 1 35 HIS QB 1 36 GLU H 3.410 . 3.410 2.695 2.507 2.909 . 0 0 "[ . 1 . ]" 1
447 1 36 GLU H 1 36 GLU QB 3.250 . 3.250 2.415 2.335 2.466 . 0 0 "[ . 1 . ]" 1
448 1 36 GLU HA 1 36 GLU QG 3.690 . 3.690 2.533 2.405 3.018 . 0 0 "[ . 1 . ]" 1
449 1 36 GLU QB 1 37 GLY H 3.740 . 3.740 2.917 2.847 3.075 . 0 0 "[ . 1 . ]" 1
450 1 36 GLU QG 1 37 GLY H 5.340 . 5.340 4.206 4.043 4.652 . 0 0 "[ . 1 . ]" 1
451 1 39 CYS QB 1 40 LEU H 3.540 . 3.540 2.325 2.052 2.585 . 0 0 "[ . 1 . ]" 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 4
_Distance_constraint_stats_list.Viol_count 57
_Distance_constraint_stats_list.Viol_total 3.016
_Distance_constraint_stats_list.Viol_max 0.016
_Distance_constraint_stats_list.Viol_rms 0.0027
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0026
_Distance_constraint_stats_list.Viol_average_violations_only 0.0031
_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 5 CYS 0.090 0.009 9 0 "[ . 1 . ]"
1 13 CYS 0.088 0.016 17 0 "[ . 1 . ]"
1 24 CYS 0.090 0.009 9 0 "[ . 1 . ]"
1 39 CYS 0.088 0.016 17 0 "[ . 1 . ]"
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 5 CYS SG 1 24 CYS SG 2.020 . 2.020 2.023 2.019 2.027 0.007 1 0 "[ . 1 . ]" 2
2 1 5 CYS SG 1 24 CYS CB 3.010 . 3.010 3.010 2.991 3.019 0.009 9 0 "[ . 1 . ]" 2
3 1 13 CYS SG 1 39 CYS SG 2.020 . 2.020 2.021 2.018 2.023 0.003 14 0 "[ . 1 . ]" 2
4 1 13 CYS SG 1 39 CYS CB 3.010 . 3.010 3.014 3.009 3.026 0.016 17 0 "[ . 1 . ]" 2
stop_
save_
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