NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
655894 |
6xyh   |
34485 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6xyh
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 307
_Distance_constraint_stats_list.Viol_count 623
_Distance_constraint_stats_list.Viol_total 1800.588
_Distance_constraint_stats_list.Viol_max 4.208
_Distance_constraint_stats_list.Viol_rms 0.3547
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0587
_Distance_constraint_stats_list.Viol_average_violations_only 0.2890
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 CYS 0.291 0.042 9 0 "[ . 1]"
1 3 LYS 1.359 0.249 7 0 "[ . 1]"
1 4 ASN 0.732 0.078 8 0 "[ . 1]"
1 5 LEU 0.496 0.051 5 0 "[ . 1]"
1 6 ASN 40.923 4.208 6 10 [****-+****]
1 7 SER 0.470 0.058 5 0 "[ . 1]"
1 8 HIS 0.627 0.110 9 0 "[ . 1]"
1 9 CYS 0.681 0.163 6 0 "[ . 1]"
1 10 TYR 10.276 0.919 6 10 [-****+****]
1 11 ARG 11.479 0.919 6 10 [-****+****]
1 12 GLN 1.307 0.127 3 0 "[ . 1]"
1 13 HIS 2.413 0.224 8 0 "[ . 1]"
1 14 ARG 0.132 0.115 6 0 "[ . 1]"
1 15 GLU 0.602 0.106 8 0 "[ . 1]"
1 16 CYS 1.340 0.122 9 0 "[ . 1]"
1 17 CYS 3.788 0.122 9 0 "[ . 1]"
1 18 HIS 1.093 0.087 3 0 "[ . 1]"
1 19 GLY 0.299 0.044 6 0 "[ . 1]"
1 20 LEU 23.563 2.112 9 10 [*****-**+*]
1 21 VAL 7.514 0.430 4 0 "[ . 1]"
1 22 CYS 1.481 0.168 5 0 "[ . 1]"
1 23 ARG 101.139 4.208 6 10 [*****+***-]
1 24 ARG 3.355 0.105 1 0 "[ . 1]"
1 25 PRO 2.263 0.130 3 0 "[ . 1]"
1 26 ASN 0.635 0.154 10 0 "[ . 1]"
1 27 TYR 0.000 0.000 . 0 "[ . 1]"
1 28 GLY 0.634 0.112 1 0 "[ . 1]"
1 29 ASN 0.254 0.108 4 0 "[ . 1]"
1 30 GLY 0.207 0.125 3 0 "[ . 1]"
1 31 ARG 0.963 0.410 10 0 "[ . 1]"
1 32 GLY 1.804 0.207 5 0 "[ . 1]"
1 33 ILE 4.424 0.334 6 0 "[ . 1]"
1 34 LEU 5.997 0.377 4 0 "[ . 1]"
1 35 TRP 72.252 3.258 1 10 [+********-]
1 36 LYS 28.316 2.112 9 10 [********+-]
1 37 CYS 1.558 0.147 5 0 "[ . 1]"
1 38 VAL 3.168 0.168 5 0 "[ . 1]"
1 39 ARG 6.897 0.430 4 0 "[ . 1]"
1 40 ALA 2.673 0.145 2 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 33 ILE HA 1 34 LEU H . . 2.750 2.253 2.180 2.482 . 0 0 "[ . 1]" 1
2 1 33 ILE HA 1 35 TRP HE1 . . 5.500 5.514 5.199 5.579 0.079 8 0 "[ . 1]" 1
3 1 3 LYS H 1 4 ASN H . . 4.740 4.578 4.555 4.611 . 0 0 "[ . 1]" 1
4 1 4 ASN H 1 17 CYS H . . 5.500 5.059 4.966 5.124 . 0 0 "[ . 1]" 1
5 1 16 CYS H 1 16 CYS HB3 . . 3.660 3.611 3.598 3.641 . 0 0 "[ . 1]" 1
6 1 16 CYS HB3 1 20 LEU H . . 4.280 4.180 4.146 4.244 . 0 0 "[ . 1]" 1
7 1 16 CYS HB3 1 17 CYS H . . 3.230 2.921 2.829 3.050 . 0 0 "[ . 1]" 1
8 1 3 LYS H 1 17 CYS H . . 3.560 3.090 2.900 3.395 . 0 0 "[ . 1]" 1
9 1 3 LYS H 1 16 CYS HA . . 2.890 2.611 2.425 2.815 . 0 0 "[ . 1]" 1
10 1 16 CYS HA 1 17 CYS H . . 2.490 2.230 2.197 2.256 . 0 0 "[ . 1]" 1
11 1 24 ARG H 1 35 TRP HZ3 . . 4.160 4.173 3.984 4.208 0.048 6 0 "[ . 1]" 1
12 1 36 LYS H 1 37 CYS H . . 5.220 4.465 4.424 4.491 . 0 0 "[ . 1]" 1
13 1 37 CYS H 1 38 VAL H . . 4.850 4.373 4.359 4.393 . 0 0 "[ . 1]" 1
14 1 6 ASN H 1 37 CYS H . . 4.290 3.699 3.620 3.817 . 0 0 "[ . 1]" 1
15 1 8 HIS HA 1 36 LYS HA . . 2.980 3.019 2.927 3.090 0.110 9 0 "[ . 1]" 1
16 1 8 HIS HA 1 9 CYS H . . 2.470 2.150 2.138 2.170 . 0 0 "[ . 1]" 1
17 1 3 LYS H 1 3 LYS HB2 . . 2.730 2.637 2.574 2.783 0.053 10 0 "[ . 1]" 1
18 1 3 LYS HB2 1 16 CYS H . . 5.170 4.718 4.418 5.076 . 0 0 "[ . 1]" 1
19 1 3 LYS HB2 1 17 CYS H . . 4.040 3.723 3.541 3.914 . 0 0 "[ . 1]" 1
20 1 25 PRO HB3 1 26 ASN H . . 3.810 3.499 3.205 3.900 0.090 3 0 "[ . 1]" 1
21 1 38 VAL HB 1 40 ALA H . . 4.960 5.006 4.996 5.019 0.059 10 0 "[ . 1]" 1
22 1 38 VAL HB 1 39 ARG H . . 2.570 2.565 2.549 2.573 0.003 1 0 "[ . 1]" 1
23 1 38 VAL H 1 38 VAL HB . . 3.880 3.678 3.670 3.691 . 0 0 "[ . 1]" 1
24 1 26 ASN H 1 26 ASN HB2 . . 3.750 2.678 2.314 3.129 . 0 0 "[ . 1]" 1
25 1 17 CYS H 1 18 HIS H . . 5.500 4.625 4.611 4.631 . 0 0 "[ . 1]" 1
26 1 34 LEU HA 1 35 TRP H . . 2.530 2.182 2.165 2.194 . 0 0 "[ . 1]" 1
27 1 34 LEU HA 1 35 TRP HD1 . . 3.620 3.243 3.128 3.354 . 0 0 "[ . 1]" 1
28 1 34 LEU HA 1 35 TRP HE1 . . 5.500 5.470 5.379 5.534 0.034 8 0 "[ . 1]" 1
29 1 32 GLY HA3 1 33 ILE H . . 3.360 3.540 3.506 3.567 0.207 5 0 "[ . 1]" 1
30 1 11 ARG HA 1 13 HIS H . . 4.810 4.949 4.880 5.034 0.224 8 0 "[ . 1]" 1
31 1 11 ARG HA 1 12 GLN H . . 3.210 3.323 3.315 3.337 0.127 3 0 "[ . 1]" 1
32 1 11 ARG HA 1 35 TRP HE3 . . 4.470 3.280 2.985 3.893 . 0 0 "[ . 1]" 1
33 1 5 LEU MD1 1 6 ASN QD . . 4.440 4.074 4.038 4.126 . 0 0 "[ . 1]" 1
34 1 5 LEU HA 1 5 LEU MD1 . . 2.810 2.000 1.970 2.053 . 0 0 "[ . 1]" 1
35 1 5 LEU MD1 1 39 ARG H . . 3.300 2.350 2.198 2.475 . 0 0 "[ . 1]" 1
36 1 5 LEU H 1 5 LEU MD1 . . 4.060 3.988 3.961 4.009 . 0 0 "[ . 1]" 1
37 1 5 LEU MD1 1 38 VAL H . . 4.640 4.039 3.949 4.082 . 0 0 "[ . 1]" 1
38 1 5 LEU MD1 1 6 ASN H . . 3.170 2.488 2.330 2.554 . 0 0 "[ . 1]" 1
39 1 8 HIS QB 1 10 TYR QE . . 4.260 4.032 3.443 4.289 0.029 1 0 "[ . 1]" 1
40 1 21 VAL H 1 40 ALA HA . . 5.070 5.149 5.118 5.193 0.123 6 0 "[ . 1]" 1
41 1 25 PRO HD2 1 36 LYS H . . 4.830 4.923 4.895 4.960 0.130 3 0 "[ . 1]" 1
42 1 25 PRO HD2 1 35 TRP HD1 . . 4.550 4.328 4.268 4.385 . 0 0 "[ . 1]" 1
43 1 25 PRO HD2 1 35 TRP HE1 . . 5.500 5.018 4.972 5.099 . 0 0 "[ . 1]" 1
44 1 37 CYS H 1 38 VAL QG . . 4.580 4.359 4.331 4.385 . 0 0 "[ . 1]" 1
45 1 23 ARG H 1 38 VAL QG . . 3.540 2.845 2.741 2.995 . 0 0 "[ . 1]" 1
46 1 6 ASN HA 1 38 VAL QG . . 4.310 4.139 4.059 4.237 . 0 0 "[ . 1]" 1
47 1 38 VAL QG 1 39 ARG H . . 3.450 3.236 3.225 3.256 . 0 0 "[ . 1]" 1
48 1 38 VAL H 1 38 VAL QG . . 3.220 1.884 1.869 1.911 . 0 0 "[ . 1]" 1
49 1 2 CYS HB2 1 3 LYS H . . 2.900 2.475 2.335 2.733 . 0 0 "[ . 1]" 1
50 1 2 CYS HB2 1 18 HIS H . . 4.480 4.410 4.381 4.446 . 0 0 "[ . 1]" 1
51 1 2 CYS HB2 1 17 CYS H . . 3.430 2.773 2.733 2.811 . 0 0 "[ . 1]" 1
52 1 6 ASN H 1 6 ASN QB . . 3.860 3.405 3.382 3.414 . 0 0 "[ . 1]" 1
53 1 16 CYS HB3 1 20 LEU HB3 . . 3.060 2.860 2.796 2.908 . 0 0 "[ . 1]" 1
54 1 20 LEU HB3 1 21 VAL H . . 2.800 2.493 2.479 2.513 . 0 0 "[ . 1]" 1
55 1 20 LEU HB3 1 37 CYS HB3 . . 2.950 2.101 2.057 2.161 . 0 0 "[ . 1]" 1
56 1 20 LEU H 1 20 LEU HB3 . . 3.540 3.684 3.681 3.687 0.147 2 0 "[ . 1]" 1
57 1 17 CYS H 1 20 LEU HB3 . . 4.780 4.841 4.810 4.859 0.079 8 0 "[ . 1]" 1
58 1 7 SER H 1 37 CYS H . . 3.780 2.504 2.397 2.649 . 0 0 "[ . 1]" 1
59 1 7 SER H 1 8 HIS H . . 5.040 4.544 4.512 4.587 . 0 0 "[ . 1]" 1
60 1 6 ASN H 1 7 SER H . . 3.220 2.702 2.690 2.716 . 0 0 "[ . 1]" 1
61 1 24 ARG HB3 1 25 PRO HD2 . . 3.640 3.212 3.197 3.223 . 0 0 "[ . 1]" 1
62 1 24 ARG HB3 1 24 ARG HD3 . . 3.420 2.969 2.703 3.303 . 0 0 "[ . 1]" 1
63 1 24 ARG HB3 1 35 TRP HZ2 . . 4.630 3.646 3.595 3.750 . 0 0 "[ . 1]" 1
64 1 24 ARG HB3 1 25 PRO HD3 . . 4.560 4.201 4.188 4.211 . 0 0 "[ . 1]" 1
65 1 24 ARG HB3 1 24 ARG HD2 . . 3.520 2.610 2.377 2.780 . 0 0 "[ . 1]" 1
66 1 24 ARG H 1 24 ARG HB3 . . 3.070 2.751 2.720 2.814 . 0 0 "[ . 1]" 1
67 1 33 ILE H 1 33 ILE MG . . 3.690 3.795 3.768 3.814 0.124 7 0 "[ . 1]" 1
68 1 33 ILE MG 1 34 LEU H . . 3.590 3.339 3.078 3.749 0.159 7 0 "[ . 1]" 1
69 1 33 ILE MG 1 35 TRP HD1 . . 4.310 3.240 2.900 3.518 . 0 0 "[ . 1]" 1
70 1 33 ILE MG 1 35 TRP HE1 . . 4.780 3.009 2.215 3.377 . 0 0 "[ . 1]" 1
71 1 18 HIS HD2 1 19 GLY H . . 5.500 3.602 2.610 4.745 . 0 0 "[ . 1]" 1
72 1 23 ARG H 1 38 VAL H . . 4.160 3.367 3.278 3.487 . 0 0 "[ . 1]" 1
73 1 12 GLN H 1 12 GLN HG3 . . 3.840 3.205 3.055 3.666 . 0 0 "[ . 1]" 1
74 1 12 GLN HG3 1 13 HIS HD2 . . 5.440 4.899 4.614 5.401 . 0 0 "[ . 1]" 1
75 1 24 ARG HG2 1 35 TRP HZ2 . . 4.190 3.723 3.650 3.825 . 0 0 "[ . 1]" 1
76 1 24 ARG HG2 1 35 TRP HE1 . . 4.360 4.404 4.380 4.449 0.089 1 0 "[ . 1]" 1
77 1 24 ARG HE 1 24 ARG HG2 . . 3.540 3.245 2.997 3.632 0.092 1 0 "[ . 1]" 1
78 1 16 CYS H 1 17 CYS H . . 5.500 4.603 4.564 4.621 . 0 0 "[ . 1]" 1
79 1 3 LYS H 1 3 LYS HG3 . . 3.180 2.933 2.330 3.214 0.034 1 0 "[ . 1]" 1
80 1 3 LYS HB2 1 7 SER HB3 . . 3.300 3.020 2.684 3.349 0.049 2 0 "[ . 1]" 1
81 1 3 LYS HB2 1 7 SER HB2 . . 3.430 2.902 2.613 3.143 . 0 0 "[ . 1]" 1
82 1 21 VAL HB 1 22 CYS H . . 3.000 2.801 2.680 2.884 . 0 0 "[ . 1]" 1
83 1 26 ASN H 1 26 ASN HB3 . . 3.560 2.983 2.475 3.714 0.154 10 0 "[ . 1]" 1
84 1 17 CYS HA 1 18 HIS H . . 2.750 2.471 2.447 2.515 . 0 0 "[ . 1]" 1
85 1 34 LEU H 1 35 TRP H . . 4.240 4.379 4.288 4.507 0.267 7 0 "[ . 1]" 1
86 1 15 GLU HG2 1 16 CYS H . . 3.600 3.658 3.574 3.706 0.106 8 0 "[ . 1]" 1
87 1 10 TYR H 1 11 ARG H . . 3.710 4.606 4.568 4.629 0.919 6 10 [-****+****] 1
88 1 11 ARG H 1 12 GLN H . . 3.940 2.626 2.616 2.638 . 0 0 "[ . 1]" 1
89 1 5 LEU MD2 1 6 ASN QD . . 3.760 2.336 2.090 2.546 . 0 0 "[ . 1]" 1
90 1 5 LEU HB2 1 5 LEU MD2 . . 2.700 2.478 2.367 2.513 . 0 0 "[ . 1]" 1
91 1 5 LEU HA 1 5 LEU MD2 . . 3.880 3.894 3.881 3.902 0.022 6 0 "[ . 1]" 1
92 1 23 ARG H 1 36 LYS H . . 3.290 3.297 3.232 3.336 0.046 4 0 "[ . 1]" 1
93 1 21 VAL HB 1 40 ALA MB . . 4.010 3.635 3.596 3.668 . 0 0 "[ . 1]" 1
94 1 19 GLY HA2 1 40 ALA MB . . 4.110 4.095 4.056 4.120 0.010 2 0 "[ . 1]" 1
95 1 40 ALA H 1 40 ALA MB . . 2.790 2.091 2.079 2.103 . 0 0 "[ . 1]" 1
96 1 24 ARG HD3 1 35 TRP HZ2 . . 4.350 2.973 2.627 3.426 . 0 0 "[ . 1]" 1
97 1 24 ARG HD3 1 35 TRP HE1 . . 4.220 3.774 3.359 4.220 . 0 0 "[ . 1]" 1
98 1 21 VAL HA 1 22 CYS H . . 2.510 2.251 2.226 2.289 . 0 0 "[ . 1]" 1
99 1 29 ASN H 1 29 ASN QB . . 3.300 2.805 2.210 3.408 0.108 4 0 "[ . 1]" 1
100 1 2 CYS HA 1 3 LYS H . . 2.630 2.385 2.284 2.447 . 0 0 "[ . 1]" 1
101 1 2 CYS HA 1 17 CYS H . . 4.720 4.749 4.730 4.762 0.042 9 0 "[ . 1]" 1
102 1 35 TRP H 1 36 LYS H . . 4.930 4.563 4.550 4.582 . 0 0 "[ . 1]" 1
103 1 35 TRP H 1 35 TRP HE1 . . 5.480 5.145 4.984 5.225 . 0 0 "[ . 1]" 1
104 1 6 ASN QB 1 7 SER H . . 4.450 3.749 3.734 3.754 . 0 0 "[ . 1]" 1
105 1 16 CYS HB3 1 20 LEU HB2 . . 2.600 2.007 1.990 2.023 . 0 0 "[ . 1]" 1
106 1 20 LEU HB2 1 21 VAL H . . 3.470 3.594 3.571 3.617 0.147 4 0 "[ . 1]" 1
107 1 20 LEU H 1 20 LEU HB2 . . 2.860 2.546 2.527 2.559 . 0 0 "[ . 1]" 1
108 1 17 CYS H 1 20 LEU HB2 . . 4.080 3.425 3.379 3.460 . 0 0 "[ . 1]" 1
109 1 39 ARG HA 1 40 ALA H . . 2.420 2.215 2.213 2.218 . 0 0 "[ . 1]" 1
110 1 21 VAL H 1 39 ARG HA . . 3.890 4.020 4.015 4.028 0.138 3 0 "[ . 1]" 1
111 1 13 HIS H 1 13 HIS HB2 . . 3.240 2.818 2.786 2.847 . 0 0 "[ . 1]" 1
112 1 18 HIS H 1 18 HIS HB3 . . 3.100 2.405 2.372 2.444 . 0 0 "[ . 1]" 1
113 1 10 TYR HA 1 10 TYR QE . . 5.500 4.601 4.567 4.636 . 0 0 "[ . 1]" 1
114 1 10 TYR HA 1 10 TYR QD . . 3.240 2.286 2.245 2.324 . 0 0 "[ . 1]" 1
115 1 34 LEU MD1 1 35 TRP H . . 4.940 5.010 4.958 5.047 0.107 8 0 "[ . 1]" 1
116 1 10 TYR QE 1 34 LEU MD1 . . 5.150 5.113 4.994 5.175 0.025 7 0 "[ . 1]" 1
117 1 34 LEU HB2 1 34 LEU MD1 . . 2.490 2.285 2.125 2.475 . 0 0 "[ . 1]" 1
118 1 12 GLN H 1 12 GLN HG2 . . 3.750 3.536 2.870 3.844 0.094 3 0 "[ . 1]" 1
119 1 37 CYS H 1 37 CYS HB2 . . 2.790 2.453 2.443 2.466 . 0 0 "[ . 1]" 1
120 1 7 SER H 1 37 CYS HB2 . . 3.200 2.187 2.121 2.286 . 0 0 "[ . 1]" 1
121 1 5 LEU HA 1 37 CYS HB2 . . 3.450 2.799 2.735 2.882 . 0 0 "[ . 1]" 1
122 1 37 CYS HB2 1 38 VAL H . . 4.480 4.399 4.379 4.411 . 0 0 "[ . 1]" 1
123 1 6 ASN H 1 37 CYS HB2 . . 3.370 3.144 3.109 3.185 . 0 0 "[ . 1]" 1
124 1 3 LYS H 1 3 LYS HG2 . . 3.360 2.534 2.197 3.006 . 0 0 "[ . 1]" 1
125 1 3 LYS HE2 1 3 LYS HG2 . . 3.430 3.066 2.014 3.679 0.249 7 0 "[ . 1]" 1
126 1 5 LEU H 1 5 LEU HB2 . . 2.610 2.454 2.415 2.498 . 0 0 "[ . 1]" 1
127 1 5 LEU HB2 1 6 ASN H . . 3.930 3.966 3.948 3.981 0.051 5 0 "[ . 1]" 1
128 1 5 LEU HA 1 5 LEU HB2 . . 2.860 2.487 2.462 2.514 . 0 0 "[ . 1]" 1
129 1 14 ARG HA 1 16 CYS H . . 4.250 3.414 3.245 3.699 . 0 0 "[ . 1]" 1
130 1 3 LYS HB3 1 4 ASN H . . 3.370 2.826 2.615 3.009 . 0 0 "[ . 1]" 1
131 1 3 LYS HB3 1 7 SER HB3 . . 3.130 2.062 1.998 2.122 . 0 0 "[ . 1]" 1
132 1 3 LYS HB3 1 7 SER HB2 . . 3.100 2.692 2.560 2.830 . 0 0 "[ . 1]" 1
133 1 24 ARG HG3 1 25 PRO HD2 . . 4.030 4.062 4.050 4.079 0.049 3 0 "[ . 1]" 1
134 1 24 ARG HB2 1 24 ARG HG3 . . 2.400 2.460 2.438 2.473 0.073 5 0 "[ . 1]" 1
135 1 24 ARG H 1 24 ARG HG3 . . 3.610 2.963 2.878 3.026 . 0 0 "[ . 1]" 1
136 1 24 ARG HG3 1 35 TRP HE1 . . 5.500 5.328 5.296 5.337 . 0 0 "[ . 1]" 1
137 1 21 VAL QG 1 22 CYS H . . 3.570 3.315 3.262 3.348 . 0 0 "[ . 1]" 1
138 1 17 CYS HB2 1 20 LEU QD . . 3.100 2.602 2.544 2.664 . 0 0 "[ . 1]" 1
139 1 28 GLY H 1 28 GLY HA2 . . 2.840 2.763 2.501 2.952 0.112 1 0 "[ . 1]" 1
140 1 17 CYS HB3 1 18 HIS H . . 2.940 2.282 2.195 2.328 . 0 0 "[ . 1]" 1
141 1 17 CYS H 1 17 CYS HB3 . . 3.510 3.572 3.559 3.580 0.070 2 0 "[ . 1]" 1
142 1 5 LEU MD1 1 20 LEU QD . . 2.790 1.775 1.710 1.865 . 0 0 "[ . 1]" 1
143 1 20 LEU HB3 1 20 LEU QD . . 2.860 2.028 2.024 2.031 . 0 0 "[ . 1]" 1
144 1 20 LEU HB2 1 20 LEU QD . . 2.990 2.372 2.366 2.383 . 0 0 "[ . 1]" 1
145 1 5 LEU HA 1 20 LEU QD . . 2.940 1.864 1.850 1.879 . 0 0 "[ . 1]" 1
146 1 20 LEU QD 1 40 ALA H . . 3.540 3.273 3.224 3.313 . 0 0 "[ . 1]" 1
147 1 20 LEU QD 1 21 VAL H . . 3.590 3.293 3.247 3.344 . 0 0 "[ . 1]" 1
148 1 6 ASN H 1 20 LEU QD . . 4.060 3.471 3.454 3.490 . 0 0 "[ . 1]" 1
149 1 20 LEU H 1 20 LEU QD . . 3.900 3.215 3.171 3.255 . 0 0 "[ . 1]" 1
150 1 17 CYS H 1 20 LEU QD . . 3.140 3.082 3.022 3.151 0.011 3 0 "[ . 1]" 1
151 1 9 CYS H 1 9 CYS QB . . 3.550 2.852 2.581 3.056 . 0 0 "[ . 1]" 1
152 1 5 LEU HA 1 7 SER H . . 3.700 3.226 3.192 3.246 . 0 0 "[ . 1]" 1
153 1 5 LEU HA 1 6 ASN HA . . 4.760 4.455 4.448 4.466 . 0 0 "[ . 1]" 1
154 1 5 LEU HA 1 6 ASN H . . 2.400 2.313 2.301 2.335 . 0 0 "[ . 1]" 1
155 1 23 ARG HA 1 35 TRP HZ3 . . 3.170 2.827 2.737 2.905 . 0 0 "[ . 1]" 1
156 1 23 ARG HA 1 35 TRP HH2 . . 4.290 4.354 4.313 4.389 0.099 10 0 "[ . 1]" 1
157 1 23 ARG HA 1 24 ARG H . . 2.610 2.306 2.260 2.402 . 0 0 "[ . 1]" 1
158 1 23 ARG HA 1 35 TRP HD1 . . 3.000 6.113 6.023 6.258 3.258 1 10 [+********-] 1
159 1 22 CYS H 1 23 ARG H . . 4.700 4.374 4.328 4.406 . 0 0 "[ . 1]" 1
160 1 22 CYS H 1 38 VAL H . . 4.700 4.838 4.819 4.868 0.168 5 0 "[ . 1]" 1
161 1 21 VAL H 1 40 ALA H . . 4.210 3.368 3.343 3.402 . 0 0 "[ . 1]" 1
162 1 39 ARG H 1 40 ALA H . . 4.060 4.200 4.191 4.205 0.145 2 0 "[ . 1]" 1
163 1 31 ARG H 1 31 ARG HB3 . . 3.280 2.936 2.417 3.461 0.181 10 0 "[ . 1]" 1
164 1 25 PRO HD3 1 36 LYS H . . 3.840 3.567 3.530 3.600 . 0 0 "[ . 1]" 1
165 1 24 ARG H 1 25 PRO HD3 . . 5.010 5.059 5.055 5.064 0.054 5 0 "[ . 1]" 1
166 1 25 PRO HD3 1 35 TRP HD1 . . 4.640 4.664 4.614 4.683 0.043 1 0 "[ . 1]" 1
167 1 24 ARG HD2 1 35 TRP HZ2 . . 4.150 4.137 3.764 4.213 0.063 1 0 "[ . 1]" 1
168 1 24 ARG HD2 1 35 TRP HE1 . . 4.160 3.680 3.231 3.853 . 0 0 "[ . 1]" 1
169 1 36 LYS HA 1 37 CYS H . . 2.500 2.341 2.302 2.416 . 0 0 "[ . 1]" 1
170 1 9 CYS H 1 36 LYS HA . . 3.010 2.659 2.403 2.993 . 0 0 "[ . 1]" 1
171 1 7 SER H 1 37 CYS HB3 . . 4.110 3.942 3.875 4.041 . 0 0 "[ . 1]" 1
172 1 5 LEU HA 1 37 CYS HB3 . . 3.840 3.446 3.401 3.522 . 0 0 "[ . 1]" 1
173 1 37 CYS HB3 1 38 VAL H . . 3.560 3.681 3.637 3.707 0.147 5 0 "[ . 1]" 1
174 1 6 ASN H 1 37 CYS HB3 . . 4.200 4.235 4.224 4.253 0.053 5 0 "[ . 1]" 1
175 1 14 ARG H 1 14 ARG HB3 . . 4.160 3.661 3.126 3.935 . 0 0 "[ . 1]" 1
176 1 31 ARG H 1 31 ARG HB2 . . 3.500 2.826 2.297 3.910 0.410 10 0 "[ . 1]" 1
177 1 6 ASN HA 1 7 SER H . . 3.350 3.008 2.999 3.022 . 0 0 "[ . 1]" 1
178 1 6 ASN H 1 6 ASN HA . . 2.450 2.275 2.274 2.276 . 0 0 "[ . 1]" 1
179 1 20 LEU HA 1 40 ALA H . . 3.120 2.350 2.313 2.380 . 0 0 "[ . 1]" 1
180 1 20 LEU HA 1 21 VAL H . . 2.470 2.375 2.365 2.381 . 0 0 "[ . 1]" 1
181 1 21 VAL H 1 39 ARG H . . 4.470 4.889 4.876 4.900 0.430 4 0 "[ . 1]" 1
182 1 13 HIS H 1 13 HIS HB3 . . 3.820 3.664 3.653 3.670 . 0 0 "[ . 1]" 1
183 1 13 HIS HB3 1 14 ARG H . . 4.190 2.241 2.146 2.404 . 0 0 "[ . 1]" 1
184 1 13 HIS H 1 13 HIS HD2 . . 5.500 2.208 2.199 2.220 . 0 0 "[ . 1]" 1
185 1 18 HIS H 1 18 HIS HB2 . . 2.930 2.670 2.627 2.706 . 0 0 "[ . 1]" 1
186 1 18 HIS HB2 1 19 GLY H . . 4.240 4.266 4.223 4.284 0.044 6 0 "[ . 1]" 1
187 1 10 TYR H 1 10 TYR HB3 . . 3.700 3.614 3.576 3.681 . 0 0 "[ . 1]" 1
188 1 10 TYR HB3 1 12 GLN H . . 4.650 2.847 2.805 2.967 . 0 0 "[ . 1]" 1
189 1 10 TYR HB3 1 13 HIS HD2 . . 4.440 4.150 3.980 4.448 0.008 3 0 "[ . 1]" 1
190 1 34 LEU H 1 34 LEU MD2 . . 4.310 3.408 2.696 3.836 . 0 0 "[ . 1]" 1
191 1 34 LEU MD2 1 35 TRP H . . 4.330 3.900 3.698 4.032 . 0 0 "[ . 1]" 1
192 1 10 TYR QE 1 34 LEU MD2 . . 4.560 4.111 3.745 4.578 0.018 7 0 "[ . 1]" 1
193 1 12 GLN HB3 1 13 HIS H . . 3.950 2.891 2.781 3.280 . 0 0 "[ . 1]" 1
194 1 12 GLN H 1 12 GLN HB3 . . 3.530 3.525 3.492 3.606 0.076 3 0 "[ . 1]" 1
195 1 23 ARG H 1 24 ARG H . . 4.630 4.380 4.358 4.406 . 0 0 "[ . 1]" 1
196 1 28 GLY H 1 28 GLY HA3 . . 2.870 2.786 2.537 2.955 0.085 3 0 "[ . 1]" 1
197 1 5 LEU H 1 5 LEU HB3 . . 2.760 2.568 2.521 2.614 . 0 0 "[ . 1]" 1
198 1 5 LEU HB3 1 6 ASN H . . 4.320 3.700 3.608 3.763 . 0 0 "[ . 1]" 1
199 1 28 GLY H 1 29 ASN HD21 . . 5.500 4.535 2.547 5.498 . 0 0 "[ . 1]" 1
200 1 23 ARG H 1 35 TRP HD1 . . 3.980 6.759 6.574 6.970 2.990 2 10 [*+*******-] 1
201 1 34 LEU H 1 35 TRP HD1 . . 5.500 4.003 3.710 4.530 . 0 0 "[ . 1]" 1
202 1 35 TRP HD1 1 36 LYS H . . 4.350 5.007 4.870 5.145 0.795 6 10 [*****+***-] 1
203 1 35 TRP H 1 35 TRP HD1 . . 3.020 2.686 2.477 2.815 . 0 0 "[ . 1]" 1
204 1 31 ARG HA 1 33 ILE H . . 5.100 4.691 4.074 5.038 . 0 0 "[ . 1]" 1
205 1 10 TYR H 1 10 TYR QD . . 3.810 2.971 2.788 3.157 . 0 0 "[ . 1]" 1
206 1 10 TYR QD 1 13 HIS HE1 . . 5.500 5.546 5.536 5.554 0.054 5 0 "[ . 1]" 1
207 1 10 TYR QD 1 11 ARG H . . 4.510 4.249 4.212 4.280 . 0 0 "[ . 1]" 1
208 1 21 VAL QG 1 40 ALA HA . . 3.740 2.911 2.873 2.954 . 0 0 "[ . 1]" 1
209 1 21 VAL H 1 21 VAL QG . . 3.240 2.292 2.277 2.313 . 0 0 "[ . 1]" 1
210 1 17 CYS HB2 1 18 HIS H . . 3.560 3.635 3.602 3.647 0.087 3 0 "[ . 1]" 1
211 1 17 CYS H 1 17 CYS HB2 . . 2.900 2.376 2.322 2.419 . 0 0 "[ . 1]" 1
212 1 4 ASN H 1 20 LEU QD . . 5.500 4.530 4.489 4.603 . 0 0 "[ . 1]" 1
213 1 20 LEU QD 1 37 CYS H . . 4.680 4.626 4.589 4.660 . 0 0 "[ . 1]" 1
214 1 20 LEU QD 1 36 LYS H . . 5.410 7.428 7.328 7.522 2.112 9 10 [*****-**+*] 1
215 1 21 VAL QG 1 40 ALA H . . 3.710 2.699 2.673 2.725 . 0 0 "[ . 1]" 1
216 1 4 ASN H 1 7 SER HB2 . . 3.860 3.889 3.868 3.918 0.058 5 0 "[ . 1]" 1
217 1 7 SER H 1 7 SER HB2 . . 2.770 2.255 2.233 2.298 . 0 0 "[ . 1]" 1
218 1 3 LYS H 1 15 GLU HA . . 5.030 4.842 4.552 5.017 . 0 0 "[ . 1]" 1
219 1 9 CYS HA 1 10 TYR QD . . 3.950 4.015 3.923 4.113 0.163 6 0 "[ . 1]" 1
220 1 33 ILE H 1 33 ILE HG13 . . 3.490 2.869 2.096 3.597 0.107 1 0 "[ . 1]" 1
221 1 17 CYS HB3 1 20 LEU HG . . 4.460 4.379 4.297 4.459 . 0 0 "[ . 1]" 1
222 1 3 LYS HA 1 4 ASN H . . 2.400 2.271 2.210 2.341 . 0 0 "[ . 1]" 1
223 1 33 ILE H 1 33 ILE MD . . 4.440 3.248 2.029 3.730 . 0 0 "[ . 1]" 1
224 1 4 ASN HA 1 17 CYS H . . 3.990 4.034 4.014 4.068 0.078 8 0 "[ . 1]" 1
225 1 34 LEU H 1 34 LEU HB2 . . 2.600 2.882 2.737 2.977 0.377 4 0 "[ . 1]" 1
226 1 38 VAL HA 1 39 ARG H . . 2.740 2.328 2.325 2.335 . 0 0 "[ . 1]" 1
227 1 6 ASN H 1 38 VAL HA . . 4.320 3.545 3.508 3.573 . 0 0 "[ . 1]" 1
228 1 16 CYS H 1 16 CYS HB2 . . 2.910 2.554 2.517 2.591 . 0 0 "[ . 1]" 1
229 1 16 CYS HB2 1 17 CYS H . . 3.830 3.904 3.845 3.952 0.122 9 0 "[ . 1]" 1
230 1 23 ARG H 1 37 CYS HA . . 3.600 3.430 3.355 3.502 . 0 0 "[ . 1]" 1
231 1 37 CYS HA 1 38 VAL H . . 2.400 2.152 2.147 2.156 . 0 0 "[ . 1]" 1
232 1 3 LYS HB3 1 17 CYS H . . 5.080 5.056 4.878 5.187 0.107 9 0 "[ . 1]" 1
233 1 14 ARG H 1 14 ARG HB2 . . 3.940 3.499 2.881 4.055 0.115 6 0 "[ . 1]" 1
234 1 20 LEU H 1 21 VAL H . . 4.640 4.550 4.548 4.551 . 0 0 "[ . 1]" 1
235 1 13 HIS HA 1 13 HIS HD2 . . 4.310 4.366 4.349 4.387 0.077 7 0 "[ . 1]" 1
236 1 18 HIS HA 1 18 HIS HD2 . . 5.060 3.113 2.590 4.477 . 0 0 "[ . 1]" 1
237 1 18 HIS HA 1 19 GLY H . . 2.770 2.145 2.143 2.148 . 0 0 "[ . 1]" 1
238 1 18 HIS HA 1 20 LEU H . . 3.640 3.624 3.557 3.666 0.026 6 0 "[ . 1]" 1
239 1 10 TYR H 1 10 TYR HB2 . . 3.150 2.733 2.696 2.767 . 0 0 "[ . 1]" 1
240 1 10 TYR HB2 1 11 ARG H . . 4.010 3.535 3.332 3.624 . 0 0 "[ . 1]" 1
241 1 10 TYR HB2 1 13 HIS HD2 . . 4.240 2.569 2.494 2.747 . 0 0 "[ . 1]" 1
242 1 34 LEU HB2 1 35 TRP H . . 3.810 3.877 3.858 3.915 0.105 5 0 "[ . 1]" 1
243 1 12 GLN HB2 1 13 HIS H . . 4.260 2.353 2.134 2.422 . 0 0 "[ . 1]" 1
244 1 12 GLN H 1 12 GLN HB2 . . 3.110 2.254 2.191 2.521 . 0 0 "[ . 1]" 1
245 1 12 GLN HB2 1 13 HIS HD2 . . 4.580 2.717 2.481 2.826 . 0 0 "[ . 1]" 1
246 1 30 GLY HA3 1 31 ARG H . . 3.360 2.513 2.140 3.485 0.125 3 0 "[ . 1]" 1
247 1 7 SER HB3 1 8 HIS H . . 3.350 3.244 2.989 3.385 0.035 2 0 "[ . 1]" 1
248 1 22 CYS HA 1 37 CYS H . . 4.630 4.461 4.273 4.568 . 0 0 "[ . 1]" 1
249 1 22 CYS HA 1 23 ARG H . . 2.400 2.152 2.144 2.165 . 0 0 "[ . 1]" 1
250 1 22 CYS HA 1 38 VAL H . . 3.630 3.635 3.610 3.670 0.040 5 0 "[ . 1]" 1
251 1 30 GLY H 1 31 ARG H . . 4.210 3.560 2.657 4.287 0.077 8 0 "[ . 1]" 1
252 1 33 ILE H 1 33 ILE HB . . 3.140 2.669 2.615 2.815 . 0 0 "[ . 1]" 1
253 1 32 GLY HA2 1 33 ILE H . . 3.120 2.440 2.299 2.695 . 0 0 "[ . 1]" 1
254 1 23 ARG H 1 35 TRP QB . . 3.430 3.241 3.028 3.521 0.091 6 0 "[ . 1]" 1
255 1 35 TRP QB 1 36 LYS H . . 3.050 2.799 2.713 2.876 . 0 0 "[ . 1]" 1
256 1 35 TRP H 1 35 TRP QB . . 2.740 2.333 2.318 2.344 . 0 0 "[ . 1]" 1
257 1 35 TRP QB 1 35 TRP HE3 . . 2.420 2.462 2.424 2.504 0.084 10 0 "[ . 1]" 1
258 1 20 LEU HB2 1 20 LEU HG . . 2.830 2.409 2.401 2.415 . 0 0 "[ . 1]" 1
259 1 17 CYS HB2 1 20 LEU HG . . 4.000 3.282 3.193 3.368 . 0 0 "[ . 1]" 1
260 1 20 LEU H 1 20 LEU HG . . 2.860 2.637 2.610 2.678 . 0 0 "[ . 1]" 1
261 1 17 CYS H 1 20 LEU HG . . 5.500 4.348 4.299 4.425 . 0 0 "[ . 1]" 1
262 1 7 SER HA 1 8 HIS H . . 2.650 2.168 2.146 2.215 . 0 0 "[ . 1]" 1
263 1 15 GLU H 1 16 CYS H . . 3.290 2.665 2.035 2.988 . 0 0 "[ . 1]" 1
264 1 8 HIS H 1 9 CYS H . . 5.320 4.409 4.331 4.479 . 0 0 "[ . 1]" 1
265 1 33 ILE HA 1 33 ILE HG12 . . 4.220 2.999 2.608 3.580 . 0 0 "[ . 1]" 1
266 1 33 ILE H 1 33 ILE HG12 . . 3.270 2.701 2.012 3.604 0.334 6 0 "[ . 1]" 1
267 1 5 LEU HA 1 5 LEU HG . . 3.500 2.995 2.955 3.068 . 0 0 "[ . 1]" 1
268 1 6 ASN H 1 23 ARG QB . . 3.510 7.532 7.189 7.718 4.208 6 10 [****-+****] 1
269 1 31 ARG HA 1 32 GLY H . . 2.890 2.260 2.144 2.573 . 0 0 "[ . 1]" 1
270 1 24 ARG HA 1 35 TRP HD1 . . 4.220 3.737 3.685 3.788 . 0 0 "[ . 1]" 1
271 1 24 ARG HA 1 36 LYS H . . 3.970 3.205 3.167 3.247 . 0 0 "[ . 1]" 1
272 1 24 ARG HA 1 24 ARG HG3 . . 3.680 3.765 3.755 3.785 0.105 1 0 "[ . 1]" 1
273 1 24 ARG HA 1 25 PRO HD3 . . 2.930 2.303 2.301 2.305 . 0 0 "[ . 1]" 1
274 1 24 ARG HA 1 25 PRO HD2 . . 3.110 2.411 2.407 2.417 . 0 0 "[ . 1]" 1
275 1 35 TRP HA 1 36 LYS H . . 2.610 2.252 2.225 2.280 . 0 0 "[ . 1]" 1
276 1 32 GLY H 1 33 ILE H . . 4.010 2.763 2.115 3.096 . 0 0 "[ . 1]" 1
277 1 23 ARG H 1 35 TRP HA . . 4.640 4.734 4.707 4.764 0.124 3 0 "[ . 1]" 1
278 1 4 ASN HA 1 20 LEU QD . . 3.390 2.726 2.661 2.799 . 0 0 "[ . 1]" 1
279 1 20 LEU QD 1 37 CYS HA . . 4.240 4.100 4.080 4.128 . 0 0 "[ . 1]" 1
280 1 20 LEU HA 1 20 LEU QD . . 3.160 2.099 2.058 2.146 . 0 0 "[ . 1]" 1
281 1 37 CYS HA 1 38 VAL QG . . 4.890 3.376 3.361 3.405 . 0 0 "[ . 1]" 1
282 1 38 VAL HA 1 38 VAL QG . . 3.100 2.277 2.267 2.286 . 0 0 "[ . 1]" 1
283 1 5 LEU MD1 1 39 ARG HA . . 4.580 3.244 3.032 3.426 . 0 0 "[ . 1]" 1
284 1 5 LEU MD1 1 38 VAL HA . . 3.210 1.960 1.947 2.000 . 0 0 "[ . 1]" 1
285 1 34 LEU HA 1 34 LEU MD2 . . 3.440 2.233 2.099 2.324 . 0 0 "[ . 1]" 1
286 1 3 LYS HA 1 3 LYS HG3 . . 4.080 3.762 3.550 3.863 . 0 0 "[ . 1]" 1
287 1 25 PRO HD3 1 35 TRP HA . . 3.870 2.987 2.832 3.141 . 0 0 "[ . 1]" 1
288 1 35 TRP HA 1 35 TRP HD1 . . 4.050 2.810 2.655 2.967 . 0 0 "[ . 1]" 1
289 1 33 ILE HA 1 33 ILE MG . . 3.610 2.243 2.148 2.347 . 0 0 "[ . 1]" 1
290 1 20 LEU HA 1 20 LEU HG . . 4.000 3.282 3.254 3.305 . 0 0 "[ . 1]" 1
291 1 20 LEU HA 1 39 ARG HA . . 3.300 2.473 2.442 2.500 . 0 0 "[ . 1]" 1
292 1 5 LEU HB3 1 5 LEU MD2 . . 3.030 2.190 2.126 2.325 . 0 0 "[ . 1]" 1
293 1 3 LYS HA 1 3 LYS HG2 . . 3.520 2.704 2.593 2.810 . 0 0 "[ . 1]" 1
294 1 38 VAL QG 1 40 ALA HA . . 3.680 3.663 3.644 3.686 0.006 9 0 "[ . 1]" 1
295 1 24 ARG HA 1 35 TRP HA . . 3.670 2.379 2.137 2.560 . 0 0 "[ . 1]" 1
296 1 27 TYR HA 1 27 TYR QD . . 4.220 2.574 2.367 2.924 . 0 0 "[ . 1]" 1
297 1 20 LEU HB3 1 37 CYS HB2 . . 4.230 3.602 3.545 3.680 . 0 0 "[ . 1]" 1
298 1 20 LEU QD 1 37 CYS HB2 . . 5.500 2.638 2.586 2.670 . 0 0 "[ . 1]" 1
299 1 20 LEU QD 1 39 ARG HA . . 3.120 1.913 1.870 1.950 . 0 0 "[ . 1]" 1
300 1 20 LEU QD 1 38 VAL HA . . 4.120 3.441 3.346 3.514 . 0 0 "[ . 1]" 1
301 1 20 LEU HA 1 21 VAL QG . . 5.140 3.080 3.073 3.088 . 0 0 "[ . 1]" 1
302 1 33 ILE HA 1 33 ILE MD . . 4.260 2.981 2.024 3.861 . 0 0 "[ . 1]" 1
303 1 20 LEU HA 1 40 ALA MB . . 4.370 3.389 3.327 3.448 . 0 0 "[ . 1]" 1
304 1 21 VAL QG 1 40 ALA MB . . 4.250 1.633 1.621 1.647 . 0 0 "[ . 1]" 1
305 1 2 CYS HB2 1 17 CYS HA . . 3.340 1.996 1.986 2.014 . 0 0 "[ . 1]" 1
306 1 38 VAL HA 1 39 ARG HA . . 5.140 4.317 4.315 4.320 . 0 0 "[ . 1]" 1
307 1 5 LEU HA 1 38 VAL HA . . 4.730 4.470 4.419 4.533 . 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 9
_Distance_constraint_stats_list.Viol_count 59
_Distance_constraint_stats_list.Viol_total 54.839
_Distance_constraint_stats_list.Viol_max 0.135
_Distance_constraint_stats_list.Viol_rms 0.0542
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0609
_Distance_constraint_stats_list.Viol_average_violations_only 0.0929
_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 2 CYS 1.326 0.135 9 0 "[ . 1]"
1 9 CYS 2.034 0.122 2 0 "[ . 1]"
1 16 CYS 2.124 0.122 5 0 "[ . 1]"
1 17 CYS 1.326 0.135 9 0 "[ . 1]"
1 22 CYS 2.034 0.122 2 0 "[ . 1]"
1 37 CYS 2.124 0.122 5 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 2 CYS SG 1 17 CYS SG . . 2.000 1.995 1.986 2.007 0.007 2 0 "[ . 1]" 2
2 1 2 CYS SG 1 17 CYS CB . . 3.000 3.116 3.099 3.135 0.135 9 0 "[ . 1]" 2
3 1 2 CYS CB 1 17 CYS SG . . 3.000 3.014 2.996 3.071 0.071 3 0 "[ . 1]" 2
4 1 9 CYS SG 1 22 CYS SG . . 2.000 2.008 1.992 2.104 0.104 9 0 "[ . 1]" 2
5 1 9 CYS SG 1 22 CYS CB . . 3.000 3.113 3.107 3.122 0.122 2 0 "[ . 1]" 2
6 1 9 CYS CB 1 22 CYS SG . . 3.000 3.079 2.998 3.115 0.115 6 0 "[ . 1]" 2
7 1 16 CYS SG 1 37 CYS SG . . 2.000 1.995 1.985 2.026 0.026 9 0 "[ . 1]" 2
8 1 16 CYS SG 1 37 CYS CB . . 3.000 3.113 3.097 3.122 0.122 5 0 "[ . 1]" 2
9 1 16 CYS CB 1 37 CYS SG . . 3.000 3.097 3.001 3.115 0.115 4 0 "[ . 1]" 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 30
_Distance_constraint_stats_list.Viol_count 300
_Distance_constraint_stats_list.Viol_total 1158.370
_Distance_constraint_stats_list.Viol_max 0.805
_Distance_constraint_stats_list.Viol_rms 0.1797
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3861
_Distance_constraint_stats_list.Viol_average_violations_only 0.3861
_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 3 LYS 20.989 0.570 1 7 "[+ *.*-***]"
1 6 ASN 6.251 0.414 7 0 "[ . 1]"
1 7 SER 13.642 0.616 1 4 "[+** . - 1]"
1 15 GLU 10.257 0.541 10 2 "[ .- +]"
1 17 CYS 27.298 0.608 9 10 [******-*+*]
1 19 GLY 18.766 0.805 8 10 [-******+**]
1 20 LEU 16.566 0.608 9 10 [-*******+*]
1 21 VAL 11.273 0.367 5 0 "[ . 1]"
1 23 ARG 28.350 0.682 9 9 "[* ******+*]"
1 36 LYS 28.350 0.682 9 9 "[* ******+*]"
1 37 CYS 19.893 0.616 1 4 "[+** . - 1]"
1 38 VAL 11.273 0.367 5 0 "[ . 1]"
1 40 ALA 18.766 0.805 8 10 [-******+**]
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 21 VAL O 1 38 VAL H . . 1.700 1.789 1.777 1.805 0.105 9 0 "[ . 1]" 3
2 1 21 VAL C 1 38 VAL H . . 2.600 2.945 2.930 2.967 0.367 5 0 "[ . 1]" 3
3 1 21 VAL O 1 38 VAL N . . 2.600 2.736 2.714 2.763 0.163 9 0 "[ . 1]" 3
4 1 21 VAL H 1 38 VAL O . . 1.700 1.832 1.820 1.845 0.145 3 0 "[ . 1]" 3
5 1 21 VAL H 1 38 VAL C . . 2.600 2.916 2.906 2.927 0.327 4 0 "[ . 1]" 3
6 1 21 VAL N 1 38 VAL O . . 2.600 2.709 2.700 2.719 0.119 4 0 "[ . 1]" 3
7 1 3 LYS O 1 17 CYS H . . 1.700 1.967 1.885 2.020 0.320 1 0 "[ . 1]" 3
8 1 3 LYS C 1 17 CYS H . . 2.600 3.097 2.993 3.170 0.570 1 5 "[+ *. -**1]" 3
9 1 3 LYS O 1 17 CYS N . . 2.600 2.909 2.843 2.956 0.356 1 0 "[ . 1]" 3
10 1 23 ARG H 1 36 LYS O . . 1.700 2.080 1.996 2.182 0.482 6 0 "[ . 1]" 3
11 1 23 ARG H 1 36 LYS C . . 2.600 3.154 3.097 3.203 0.603 9 9 "[* **-***+*]" 3
12 1 23 ARG N 1 36 LYS O . . 2.600 3.055 2.971 3.153 0.553 6 2 "[ .+ -1]" 3
13 1 6 ASN H 1 37 CYS O . . 1.700 1.827 1.801 1.839 0.139 4 0 "[ . 1]" 3
14 1 6 ASN H 1 37 CYS C . . 2.600 2.967 2.918 3.014 0.414 7 0 "[ . 1]" 3
15 1 6 ASN N 1 37 CYS O . . 2.600 2.731 2.708 2.757 0.157 1 0 "[ . 1]" 3
16 1 23 ARG O 1 36 LYS H . . 1.700 2.117 1.965 2.245 0.545 10 3 "[ . -*+]" 3
17 1 23 ARG C 1 36 LYS H . . 2.600 3.198 3.085 3.282 0.682 9 9 "[* ***-**+*]" 3
18 1 23 ARG O 1 36 LYS N . . 2.600 3.031 2.898 3.149 0.549 10 3 "[ . -*+]" 3
19 1 3 LYS H 1 15 GLU O . . 1.700 1.962 1.836 2.106 0.406 6 0 "[ . 1]" 3
20 1 3 LYS H 1 15 GLU C . . 2.600 3.057 2.974 3.141 0.541 10 2 "[ .- +]" 3
21 1 3 LYS N 1 15 GLU O . . 2.600 2.906 2.763 3.060 0.460 6 0 "[ . 1]" 3
22 1 17 CYS O 1 20 LEU H . . 1.700 2.218 2.174 2.273 0.573 9 7 "[- ** **+*]" 3
23 1 17 CYS C 1 20 LEU H . . 2.600 3.177 3.142 3.204 0.604 9 10 [**-*****+*] 3
24 1 17 CYS O 1 20 LEU N . . 2.600 3.162 3.118 3.208 0.608 9 10 [**-*****+*] 3
25 1 19 GLY O 1 40 ALA H . . 1.700 2.347 2.319 2.369 0.669 9 10 [-*******+*] 3
26 1 19 GLY C 1 40 ALA H . . 2.600 3.385 3.360 3.405 0.805 8 10 [-******+**] 3
27 1 19 GLY O 1 40 ALA N . . 2.600 3.045 3.014 3.068 0.468 8 0 "[ . 1]" 3
28 1 7 SER O 1 37 CYS H . . 1.700 2.191 2.087 2.316 0.616 1 4 "[+** . - 1]" 3
29 1 7 SER C 1 37 CYS H . . 2.600 3.047 2.995 3.136 0.536 1 1 "[+ . 1]" 3
30 1 7 SER O 1 37 CYS N . . 2.600 3.026 2.956 3.152 0.552 1 1 "[+ . 1]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 1
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 12 GLN 0.000 0.000 . 0 "[ . 1]"
1 13 HIS 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 12 GLN H 1 13 HIS H . . 3.000 2.716 2.670 2.752 . 0 0 "[ . 1]" 4
stop_
save_
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