NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
380111 |
1ib9   |
5028 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ib9
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 357
_Distance_constraint_stats_list.Viol_count 628
_Distance_constraint_stats_list.Viol_total 424.395
_Distance_constraint_stats_list.Viol_max 0.132
_Distance_constraint_stats_list.Viol_rms 0.0128
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0030
_Distance_constraint_stats_list.Viol_average_violations_only 0.0338
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 SER 0.339 0.072 17 0 "[ . 1 . 2]"
1 2 GLY 0.647 0.095 11 0 "[ . 1 . 2]"
1 3 SER 0.381 0.130 9 0 "[ . 1 . 2]"
1 4 ASP 0.688 0.130 9 0 "[ . 1 . 2]"
1 5 GLY 0.521 0.052 1 0 "[ . 1 . 2]"
1 6 GLY 0.363 0.106 7 0 "[ . 1 . 2]"
1 7 VAL 0.705 0.106 7 0 "[ . 1 . 2]"
1 8 CYS 0.816 0.060 19 0 "[ . 1 . 2]"
1 9 PRO 0.093 0.077 16 0 "[ . 1 . 2]"
1 10 LYS 0.149 0.077 16 0 "[ . 1 . 2]"
1 11 ILE 0.353 0.103 16 0 "[ . 1 . 2]"
1 12 LEU 1.863 0.132 3 0 "[ . 1 . 2]"
1 13 LYS 1.023 0.095 6 0 "[ . 1 . 2]"
1 14 LYS 0.692 0.086 4 0 "[ . 1 . 2]"
1 15 CYS 2.009 0.087 4 0 "[ . 1 . 2]"
1 16 ARG 0.140 0.053 12 0 "[ . 1 . 2]"
1 17 ARG 1.395 0.054 11 0 "[ . 1 . 2]"
1 18 ASP 2.386 0.105 8 0 "[ . 1 . 2]"
1 19 SER 0.031 0.012 16 0 "[ . 1 . 2]"
1 20 ASP 2.111 0.054 11 0 "[ . 1 . 2]"
1 21 CYS 2.084 0.115 9 0 "[ . 1 . 2]"
1 22 PRO 1.182 0.050 7 0 "[ . 1 . 2]"
1 23 GLY 0.308 0.019 15 0 "[ . 1 . 2]"
1 24 ALA 0.451 0.041 18 0 "[ . 1 . 2]"
1 25 CYS 0.095 0.015 9 0 "[ . 1 . 2]"
1 26 ILE 0.772 0.114 15 0 "[ . 1 . 2]"
1 27 CYS 1.089 0.114 15 0 "[ . 1 . 2]"
1 28 ARG 3.466 0.103 13 0 "[ . 1 . 2]"
1 29 GLY 0.669 0.071 3 0 "[ . 1 . 2]"
1 30 ASN 0.760 0.059 3 0 "[ . 1 . 2]"
1 31 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 TYR 1.153 0.078 2 0 "[ . 1 . 2]"
1 33 CYS 6.891 0.115 9 0 "[ . 1 . 2]"
1 34 GLY 0.112 0.018 16 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 SER HA 1 2 GLY H 2.505 . 3.210 2.604 2.048 3.282 0.072 17 0 "[ . 1 . 2]" 1
2 1 2 GLY H 1 3 SER H 2.780 . 3.760 2.998 1.786 3.813 0.053 14 0 "[ . 1 . 2]" 1
3 1 2 GLY H 1 26 ILE MG 3.840 . 5.880 4.446 3.718 4.966 . 0 0 "[ . 1 . 2]" 1
4 1 2 GLY H 1 26 ILE QG 4.090 . 6.380 2.867 1.705 4.438 0.095 11 0 "[ . 1 . 2]" 1
5 1 2 GLY H 1 26 ILE MD 4.165 . 6.530 2.755 1.722 4.504 0.078 5 0 "[ . 1 . 2]" 1
6 1 2 GLY HA3 1 26 ILE HG12 4.525 . 7.250 4.476 2.484 6.502 . 0 0 "[ . 1 . 2]" 1
7 1 2 GLY HA3 1 26 ILE HG13 4.525 . 7.250 3.852 2.576 5.890 . 0 0 "[ . 1 . 2]" 1
8 1 2 GLY HA2 1 26 ILE HG12 4.525 . 7.250 4.460 2.598 6.556 . 0 0 "[ . 1 . 2]" 1
9 1 2 GLY HA2 1 26 ILE HG13 4.525 . 7.250 3.774 2.195 5.843 . 0 0 "[ . 1 . 2]" 1
10 1 2 GLY QA 1 26 ILE QG 3.755 . 5.710 3.015 1.965 4.557 . 0 0 "[ . 1 . 2]" 1
11 1 2 GLY QA 1 26 ILE MD 3.440 . 5.080 2.795 2.022 3.702 . 0 0 "[ . 1 . 2]" 1
12 1 3 SER H 1 3 SER QB 2.755 . 3.710 2.690 2.339 3.220 . 0 0 "[ . 1 . 2]" 1
13 1 3 SER HA 1 4 ASP H 2.535 . 3.270 2.768 2.086 3.400 0.130 9 0 "[ . 1 . 2]" 1
14 1 3 SER HA 1 5 GLY H 3.435 . 5.070 4.085 3.147 4.867 . 0 0 "[ . 1 . 2]" 1
15 1 3 SER QB 1 4 ASP H 3.175 . 4.550 2.648 1.822 3.630 . 0 0 "[ . 1 . 2]" 1
16 1 3 SER QB 1 5 GLY H 3.745 . 5.690 3.995 2.455 5.136 . 0 0 "[ . 1 . 2]" 1
17 1 4 ASP H 1 4 ASP HB2 2.705 . 3.610 2.994 2.508 3.701 0.091 9 0 "[ . 1 . 2]" 1
18 1 4 ASP H 1 4 ASP HB3 2.705 . 3.610 3.257 2.355 3.651 0.041 6 0 "[ . 1 . 2]" 1
19 1 4 ASP H 1 4 ASP QB 2.605 . 3.410 2.648 2.223 3.035 . 0 0 "[ . 1 . 2]" 1
20 1 4 ASP H 1 5 GLY H 2.440 . 3.080 2.592 1.779 3.085 0.021 9 0 "[ . 1 . 2]" 1
21 1 4 ASP HA 1 5 GLY H 2.610 . 3.420 3.225 2.414 3.457 0.037 5 0 "[ . 1 . 2]" 1
22 1 5 GLY H 1 5 GLY HA3 2.365 . 2.930 2.690 2.332 2.982 0.052 1 0 "[ . 1 . 2]" 1
23 1 5 GLY H 1 5 GLY HA2 2.365 . 2.930 2.795 2.362 2.980 0.050 18 0 "[ . 1 . 2]" 1
24 1 6 GLY H 1 7 VAL H 2.920 . 4.040 3.564 2.384 4.146 0.106 7 0 "[ . 1 . 2]" 1
25 1 6 GLY H 1 24 ALA MB 0.000 . 6.530 4.819 3.465 5.364 . 0 0 "[ . 1 . 2]" 1
26 1 7 VAL H 1 7 VAL HB 2.365 . 2.930 2.662 2.482 2.934 0.004 7 0 "[ . 1 . 2]" 1
27 1 7 VAL H 1 24 ALA MB 3.310 . 4.820 2.961 1.895 3.908 . 0 0 "[ . 1 . 2]" 1
28 1 7 VAL HA 1 8 CYS H 2.335 . 2.870 2.330 2.099 2.814 . 0 0 "[ . 1 . 2]" 1
29 1 7 VAL HB 1 8 CYS H 2.970 . 4.140 4.033 3.613 4.200 0.060 19 0 "[ . 1 . 2]" 1
30 1 7 VAL MG1 1 8 CYS H 3.805 . 5.810 2.864 1.939 4.265 . 0 0 "[ . 1 . 2]" 1
31 1 7 VAL MG2 1 8 CYS H 3.805 . 5.810 4.055 3.818 4.263 . 0 0 "[ . 1 . 2]" 1
32 1 7 VAL QG 1 24 ALA H 4.945 . 8.090 5.113 4.442 6.070 . 0 0 "[ . 1 . 2]" 1
33 1 8 CYS HA 1 9 PRO QD 2.770 . 3.740 2.020 1.962 2.173 . 0 0 "[ . 1 . 2]" 1
34 1 8 CYS HA 1 26 ILE MD 4.165 . 6.530 5.207 4.819 5.424 . 0 0 "[ . 1 . 2]" 1
35 1 8 CYS HA 1 24 ALA H 3.000 . 4.200 4.217 4.097 4.241 0.041 18 0 "[ . 1 . 2]" 1
36 1 8 CYS HA 1 24 ALA MB 3.930 . 6.060 4.243 3.789 4.466 . 0 0 "[ . 1 . 2]" 1
37 1 8 CYS HA 1 25 CYS H 3.030 . 4.260 4.089 3.356 4.268 0.008 18 0 "[ . 1 . 2]" 1
38 1 8 CYS QB 1 9 PRO QD 4.480 . 7.160 3.474 3.266 3.828 . 0 0 "[ . 1 . 2]" 1
39 1 8 CYS QB 1 25 CYS HA 3.205 . 4.610 2.139 1.975 2.436 . 0 0 "[ . 1 . 2]" 1
40 1 8 CYS QB 1 34 GLY HA3 3.345 . 4.890 4.279 3.689 4.484 . 0 0 "[ . 1 . 2]" 1
41 1 8 CYS QB 1 34 GLY HA2 3.345 . 4.890 3.234 2.360 4.101 . 0 0 "[ . 1 . 2]" 1
42 1 8 CYS QB 1 34 GLY QA 3.260 . 4.720 3.112 2.339 3.797 . 0 0 "[ . 1 . 2]" 1
43 1 9 PRO HA 1 10 LYS H 2.300 . 2.800 2.432 2.089 2.877 0.077 16 0 "[ . 1 . 2]" 1
44 1 9 PRO HB2 1 10 LYS H 3.045 . 4.290 3.033 1.934 4.251 . 0 0 "[ . 1 . 2]" 1
45 1 9 PRO HB2 1 11 ILE MG 4.165 . 6.530 3.825 2.143 5.426 . 0 0 "[ . 1 . 2]" 1
46 1 9 PRO QD 1 10 LYS QG 4.525 . 7.250 5.553 4.403 5.851 . 0 0 "[ . 1 . 2]" 1
47 1 10 LYS H 1 10 LYS HB2 2.765 . 3.730 2.871 2.294 3.752 0.022 12 0 "[ . 1 . 2]" 1
48 1 10 LYS H 1 10 LYS HB3 2.765 . 3.730 3.355 2.511 3.764 0.034 4 0 "[ . 1 . 2]" 1
49 1 10 LYS H 1 10 LYS QD 4.090 . 6.380 3.672 2.226 4.431 . 0 0 "[ . 1 . 2]" 1
50 1 10 LYS QB 1 11 ILE H 3.250 . 4.700 3.603 2.689 4.004 . 0 0 "[ . 1 . 2]" 1
51 1 11 ILE H 1 11 ILE HB 2.905 . 4.010 3.383 2.442 3.919 . 0 0 "[ . 1 . 2]" 1
52 1 11 ILE H 1 11 ILE MG 3.170 . 4.540 3.197 2.103 3.883 . 0 0 "[ . 1 . 2]" 1
53 1 11 ILE H 1 11 ILE HG12 2.905 . 4.010 3.019 1.883 4.011 0.001 5 0 "[ . 1 . 2]" 1
54 1 11 ILE H 1 11 ILE HG13 2.905 . 4.010 3.199 2.285 4.057 0.047 10 0 "[ . 1 . 2]" 1
55 1 11 ILE H 1 12 LEU H 0.000 . 5.000 4.424 4.220 4.585 . 0 0 "[ . 1 . 2]" 1
56 1 11 ILE HA 1 12 LEU H 2.100 . 2.400 2.257 2.008 2.503 0.103 16 0 "[ . 1 . 2]" 1
57 1 11 ILE HG12 1 12 LEU H 3.605 . 5.410 4.339 2.745 5.142 . 0 0 "[ . 1 . 2]" 1
58 1 11 ILE HG13 1 12 LEU H 3.605 . 5.410 4.515 3.614 5.357 . 0 0 "[ . 1 . 2]" 1
59 1 11 ILE QG 1 12 LEU H 3.285 . 4.770 3.837 2.682 4.379 . 0 0 "[ . 1 . 2]" 1
60 1 11 ILE MG 1 13 LYS H 0.000 . 6.500 4.157 1.745 5.519 . 0 0 "[ . 1 . 2]" 1
61 1 12 LEU H 1 12 LEU HG 2.410 . 3.020 2.750 2.159 3.090 0.070 12 0 "[ . 1 . 2]" 1
62 1 12 LEU H 1 12 LEU QD 4.715 . 7.630 2.235 1.668 3.413 0.132 3 0 "[ . 1 . 2]" 1
63 1 12 LEU HA 1 13 LYS H 2.285 . 2.770 2.620 2.117 2.865 0.095 6 0 "[ . 1 . 2]" 1
64 1 12 LEU HA 1 32 TYR QD 4.350 . 6.900 3.268 2.750 5.493 . 0 0 "[ . 1 . 2]" 1
65 1 12 LEU HA 1 32 TYR QE 4.715 . 7.630 4.686 3.863 6.633 . 0 0 "[ . 1 . 2]" 1
66 1 12 LEU QB 1 32 TYR QD 5.160 . 8.520 3.886 3.268 5.731 . 0 0 "[ . 1 . 2]" 1
67 1 12 LEU QB 1 32 TYR QE 5.155 . 8.510 4.038 3.224 6.176 . 0 0 "[ . 1 . 2]" 1
68 1 12 LEU HG 1 32 TYR QD 4.720 . 7.640 5.326 4.581 6.248 . 0 0 "[ . 1 . 2]" 1
69 1 12 LEU HG 1 32 TYR QE 4.685 . 7.570 5.871 5.170 6.953 . 0 0 "[ . 1 . 2]" 1
70 1 12 LEU QD 1 13 LYS H 4.715 . 7.630 4.167 3.442 4.537 . 0 0 "[ . 1 . 2]" 1
71 1 12 LEU QD 1 32 TYR QD 5.600 . 9.400 4.460 3.368 5.527 . 0 0 "[ . 1 . 2]" 1
72 1 12 LEU QD 1 32 TYR QE 5.690 . 9.580 4.473 3.875 5.622 . 0 0 "[ . 1 . 2]" 1
73 1 13 LYS H 1 13 LYS HB2 2.735 . 3.670 2.521 2.284 3.154 . 0 0 "[ . 1 . 2]" 1
74 1 13 LYS H 1 13 LYS HB3 2.735 . 3.670 3.357 2.506 3.740 0.070 20 0 "[ . 1 . 2]" 1
75 1 13 LYS H 1 13 LYS QB 2.590 . 3.380 2.402 2.260 2.689 . 0 0 "[ . 1 . 2]" 1
76 1 13 LYS H 1 13 LYS QG 4.090 . 6.380 3.165 2.426 4.176 . 0 0 "[ . 1 . 2]" 1
77 1 13 LYS H 1 13 LYS QD 3.965 . 6.130 4.416 3.868 5.185 . 0 0 "[ . 1 . 2]" 1
78 1 13 LYS H 1 32 TYR QD 4.720 . 7.640 3.549 2.706 4.687 . 0 0 "[ . 1 . 2]" 1
79 1 13 LYS HA 1 14 LYS H 2.100 . 2.400 2.210 2.082 2.369 . 0 0 "[ . 1 . 2]" 1
80 1 13 LYS HB2 1 33 CYS H 3.355 . 4.910 4.199 3.281 4.986 0.076 10 0 "[ . 1 . 2]" 1
81 1 13 LYS HB3 1 33 CYS H 3.355 . 4.910 4.363 3.319 4.965 0.055 14 0 "[ . 1 . 2]" 1
82 1 13 LYS QB 1 13 LYS QE 3.395 . 4.990 3.033 2.059 3.782 . 0 0 "[ . 1 . 2]" 1
83 1 13 LYS QB 1 21 CYS HA 4.090 . 6.380 4.121 3.547 4.836 . 0 0 "[ . 1 . 2]" 1
84 1 13 LYS QB 1 22 PRO QD 4.525 . 7.250 3.169 2.513 3.850 . 0 0 "[ . 1 . 2]" 1
85 1 13 LYS QB 1 33 CYS H 3.270 . 4.740 3.627 3.134 3.988 . 0 0 "[ . 1 . 2]" 1
86 1 13 LYS QG 1 14 LYS H 3.825 . 5.850 3.787 2.250 4.650 . 0 0 "[ . 1 . 2]" 1
87 1 13 LYS QD 1 14 LYS H 4.090 . 6.380 4.616 2.680 5.743 . 0 0 "[ . 1 . 2]" 1
88 1 13 LYS QD 1 21 CYS HA 4.010 . 6.220 4.601 3.020 5.599 . 0 0 "[ . 1 . 2]" 1
89 1 13 LYS QD 1 22 PRO HD2 4.090 . 6.380 3.588 2.283 5.100 . 0 0 "[ . 1 . 2]" 1
90 1 13 LYS QD 1 22 PRO HD3 4.090 . 6.380 3.303 2.111 4.234 . 0 0 "[ . 1 . 2]" 1
91 1 14 LYS H 1 14 LYS HB2 2.705 . 3.610 2.627 2.441 3.613 0.003 4 0 "[ . 1 . 2]" 1
92 1 14 LYS H 1 14 LYS HB3 2.705 . 3.610 3.606 2.971 3.673 0.063 20 0 "[ . 1 . 2]" 1
93 1 14 LYS H 1 14 LYS QB 2.535 . 3.270 2.539 2.406 2.841 . 0 0 "[ . 1 . 2]" 1
94 1 14 LYS H 1 14 LYS QG 4.075 . 6.350 2.353 1.881 3.303 . 0 0 "[ . 1 . 2]" 1
95 1 14 LYS H 1 14 LYS QD 3.375 . 4.950 3.502 1.785 4.327 0.015 6 0 "[ . 1 . 2]" 1
96 1 14 LYS HA 1 14 LYS QB 2.215 . 2.630 2.333 2.133 2.388 . 0 0 "[ . 1 . 2]" 1
97 1 14 LYS HA 1 14 LYS QD 3.795 . 5.790 3.447 2.085 4.179 . 0 0 "[ . 1 . 2]" 1
98 1 14 LYS HA 1 14 LYS QE 4.090 . 6.380 4.371 3.130 5.024 . 0 0 "[ . 1 . 2]" 1
99 1 14 LYS HA 1 15 CYS H 2.100 . 2.400 2.150 2.008 2.265 . 0 0 "[ . 1 . 2]" 1
100 1 14 LYS HA 1 32 TYR HA 2.565 . 3.330 2.132 1.987 2.330 . 0 0 "[ . 1 . 2]" 1
101 1 14 LYS HA 1 32 TYR QD 4.350 . 6.900 2.958 2.052 3.537 . 0 0 "[ . 1 . 2]" 1
102 1 14 LYS HA 1 32 TYR QE 4.715 . 7.630 4.026 3.576 4.546 . 0 0 "[ . 1 . 2]" 1
103 1 14 LYS HA 1 33 CYS H 2.720 . 3.640 3.523 3.295 3.658 0.018 6 0 "[ . 1 . 2]" 1
104 1 14 LYS HB2 1 32 TYR HA 3.650 . 5.500 5.030 4.429 5.247 . 0 0 "[ . 1 . 2]" 1
105 1 14 LYS HB2 1 32 TYR QD 4.720 . 7.640 5.113 4.420 5.912 . 0 0 "[ . 1 . 2]" 1
106 1 14 LYS HB2 1 32 TYR QE 4.715 . 7.630 5.196 4.543 6.241 . 0 0 "[ . 1 . 2]" 1
107 1 14 LYS HB3 1 15 CYS H 2.550 . 3.300 2.648 2.547 3.386 0.086 4 0 "[ . 1 . 2]" 1
108 1 14 LYS HB3 1 32 TYR HA 3.650 . 5.500 4.258 4.046 4.456 . 0 0 "[ . 1 . 2]" 1
109 1 14 LYS HB3 1 32 TYR QD 4.720 . 7.640 4.722 3.395 5.275 . 0 0 "[ . 1 . 2]" 1
110 1 14 LYS HB3 1 32 TYR QE 4.715 . 7.630 4.820 2.905 5.552 . 0 0 "[ . 1 . 2]" 1
111 1 14 LYS QB 1 14 LYS QE 3.520 . 5.240 2.855 2.025 3.900 . 0 0 "[ . 1 . 2]" 1
112 1 14 LYS QB 1 15 CYS H 2.410 . 3.020 2.560 2.507 2.704 . 0 0 "[ . 1 . 2]" 1
113 1 14 LYS QB 1 32 TYR HA 3.485 . 5.170 4.038 3.861 4.212 . 0 0 "[ . 1 . 2]" 1
114 1 14 LYS QG 1 15 CYS H 4.090 . 6.380 3.965 3.672 4.595 . 0 0 "[ . 1 . 2]" 1
115 1 14 LYS QG 1 32 TYR HA 4.090 . 6.380 4.273 3.754 5.334 . 0 0 "[ . 1 . 2]" 1
116 1 14 LYS QG 1 32 TYR QD 5.160 . 8.520 3.356 2.148 4.805 . 0 0 "[ . 1 . 2]" 1
117 1 14 LYS QG 1 32 TYR QE 5.155 . 8.510 2.841 2.140 4.665 . 0 0 "[ . 1 . 2]" 1
118 1 14 LYS QD 1 15 CYS H 4.090 . 6.380 4.487 3.185 5.127 . 0 0 "[ . 1 . 2]" 1
119 1 14 LYS QD 1 32 TYR HA 4.090 . 6.380 5.039 3.187 5.764 . 0 0 "[ . 1 . 2]" 1
120 1 14 LYS QD 1 32 TYR QD 5.160 . 8.520 4.147 2.833 4.976 . 0 0 "[ . 1 . 2]" 1
121 1 14 LYS QD 1 32 TYR QE 5.155 . 8.510 3.396 2.093 5.237 . 0 0 "[ . 1 . 2]" 1
122 1 15 CYS H 1 15 CYS HB2 2.860 . 3.920 3.884 3.826 3.941 0.021 20 0 "[ . 1 . 2]" 1
123 1 15 CYS H 1 15 CYS HB3 2.860 . 3.920 3.279 3.200 3.382 . 0 0 "[ . 1 . 2]" 1
124 1 15 CYS H 1 15 CYS QB 2.700 . 3.600 3.114 3.047 3.196 . 0 0 "[ . 1 . 2]" 1
125 1 15 CYS H 1 32 TYR HA 2.485 . 3.170 2.509 2.396 2.627 . 0 0 "[ . 1 . 2]" 1
126 1 15 CYS H 1 32 TYR HB2 3.650 . 5.500 5.411 5.292 5.535 0.035 5 0 "[ . 1 . 2]" 1
127 1 15 CYS H 1 32 TYR HB3 3.650 . 5.500 4.938 4.805 5.075 . 0 0 "[ . 1 . 2]" 1
128 1 15 CYS H 1 33 CYS H 2.890 . 3.980 4.047 4.019 4.067 0.087 4 0 "[ . 1 . 2]" 1
129 1 15 CYS HA 1 15 CYS HB2 2.300 . 2.800 2.438 2.366 2.480 . 0 0 "[ . 1 . 2]" 1
130 1 15 CYS HA 1 15 CYS HB3 2.300 . 2.800 2.412 2.386 2.478 . 0 0 "[ . 1 . 2]" 1
131 1 15 CYS HA 1 16 ARG H 2.180 . 2.560 2.115 2.068 2.195 . 0 0 "[ . 1 . 2]" 1
132 1 15 CYS HA 1 20 ASP HB2 2.750 . 3.700 3.718 3.646 3.746 0.046 10 0 "[ . 1 . 2]" 1
133 1 15 CYS HA 1 20 ASP HB3 2.750 . 3.700 2.326 2.216 2.453 . 0 0 "[ . 1 . 2]" 1
134 1 15 CYS HB2 1 27 CYS HB2 3.060 . 4.320 2.445 2.374 2.523 . 0 0 "[ . 1 . 2]" 1
135 1 15 CYS HB3 1 27 CYS HB2 3.060 . 4.320 3.709 3.593 3.813 . 0 0 "[ . 1 . 2]" 1
136 1 15 CYS QB 1 27 CYS HB2 2.820 . 3.840 2.413 2.343 2.484 . 0 0 "[ . 1 . 2]" 1
137 1 15 CYS QB 1 33 CYS HA 3.855 . 5.910 3.043 2.730 3.304 . 0 0 "[ . 1 . 2]" 1
138 1 16 ARG H 1 16 ARG QG 3.455 . 5.110 2.905 1.951 4.093 . 0 0 "[ . 1 . 2]" 1
139 1 16 ARG H 1 16 ARG QD 3.330 . 4.860 3.658 1.923 4.401 . 0 0 "[ . 1 . 2]" 1
140 1 16 ARG H 1 17 ARG H 2.115 . 2.430 2.282 1.942 2.445 0.015 10 0 "[ . 1 . 2]" 1
141 1 16 ARG H 1 17 ARG HG2 3.650 . 5.500 3.958 3.764 4.334 . 0 0 "[ . 1 . 2]" 1
142 1 16 ARG H 1 17 ARG HG3 3.650 . 5.500 4.843 4.575 5.553 0.053 12 0 "[ . 1 . 2]" 1
143 1 16 ARG H 1 20 ASP HB2 2.675 . 3.550 2.662 2.405 2.856 . 0 0 "[ . 1 . 2]" 1
144 1 16 ARG H 1 20 ASP HB3 2.675 . 3.550 2.373 2.047 2.611 . 0 0 "[ . 1 . 2]" 1
145 1 16 ARG H 1 20 ASP QB 2.535 . 3.270 2.215 1.940 2.418 . 0 0 "[ . 1 . 2]" 1
146 1 16 ARG HA 1 17 ARG H 2.640 . 3.480 3.473 3.433 3.497 0.017 4 0 "[ . 1 . 2]" 1
147 1 16 ARG HB2 1 16 ARG HE 3.650 . 5.500 3.984 2.202 5.189 . 0 0 "[ . 1 . 2]" 1
148 1 16 ARG HB3 1 16 ARG HE 3.650 . 5.500 3.877 2.021 5.209 . 0 0 "[ . 1 . 2]" 1
149 1 16 ARG QB 1 17 ARG H 3.065 . 4.330 2.389 1.907 3.455 . 0 0 "[ . 1 . 2]" 1
150 1 17 ARG H 1 17 ARG HB2 2.795 . 3.790 3.788 3.726 3.833 0.043 12 0 "[ . 1 . 2]" 1
151 1 17 ARG H 1 17 ARG HB3 2.795 . 3.790 3.164 2.929 3.388 . 0 0 "[ . 1 . 2]" 1
152 1 17 ARG H 1 17 ARG QB 2.690 . 3.580 3.012 2.830 3.167 . 0 0 "[ . 1 . 2]" 1
153 1 17 ARG H 1 17 ARG HG2 3.125 . 4.450 2.177 1.962 2.806 . 0 0 "[ . 1 . 2]" 1
154 1 17 ARG H 1 17 ARG HG3 3.125 . 4.450 2.988 2.807 3.982 . 0 0 "[ . 1 . 2]" 1
155 1 17 ARG H 1 17 ARG QG 2.875 . 3.950 2.124 1.935 2.753 . 0 0 "[ . 1 . 2]" 1
156 1 17 ARG H 1 17 ARG QD 4.090 . 6.380 4.005 1.877 4.260 . 0 0 "[ . 1 . 2]" 1
157 1 17 ARG H 1 20 ASP H 2.815 . 3.830 3.720 3.529 3.865 0.035 11 0 "[ . 1 . 2]" 1
158 1 17 ARG H 1 20 ASP HB2 2.815 . 3.830 1.815 1.773 1.986 0.027 11 0 "[ . 1 . 2]" 1
159 1 17 ARG H 1 20 ASP HB3 2.815 . 3.830 2.738 2.483 3.048 . 0 0 "[ . 1 . 2]" 1
160 1 17 ARG H 1 20 ASP QB 2.640 . 3.480 1.789 1.746 1.927 0.054 11 0 "[ . 1 . 2]" 1
161 1 17 ARG HA 1 17 ARG HB2 2.285 . 2.770 2.495 2.465 2.576 . 0 0 "[ . 1 . 2]" 1
162 1 17 ARG HA 1 17 ARG HB3 2.285 . 2.770 2.491 2.438 2.525 . 0 0 "[ . 1 . 2]" 1
163 1 17 ARG HA 1 17 ARG QD 4.090 . 6.380 4.407 3.728 4.595 . 0 0 "[ . 1 . 2]" 1
164 1 17 ARG HA 1 18 ASP H 2.195 . 2.590 2.493 2.403 2.553 . 0 0 "[ . 1 . 2]" 1
165 1 17 ARG HA 1 18 ASP HA 3.385 . 4.970 4.313 4.288 4.336 . 0 0 "[ . 1 . 2]" 1
166 1 17 ARG HA 1 27 CYS HB2 3.295 . 4.790 4.181 3.933 4.378 . 0 0 "[ . 1 . 2]" 1
167 1 17 ARG HA 1 27 CYS HB3 2.875 . 3.950 3.788 3.481 3.973 0.023 13 0 "[ . 1 . 2]" 1
168 1 17 ARG HB2 1 17 ARG HE 3.650 . 5.500 3.952 1.995 5.143 . 0 0 "[ . 1 . 2]" 1
169 1 17 ARG HB2 1 18 ASP H 2.505 . 3.210 2.363 2.244 2.402 . 0 0 "[ . 1 . 2]" 1
170 1 17 ARG HB2 1 19 SER H 2.640 . 3.480 3.384 3.182 3.492 0.012 16 0 "[ . 1 . 2]" 1
171 1 17 ARG HB3 1 17 ARG HE 3.650 . 5.500 4.073 2.035 4.901 . 0 0 "[ . 1 . 2]" 1
172 1 17 ARG QB 1 17 ARG HE 3.540 . 5.280 3.456 1.979 4.381 . 0 0 "[ . 1 . 2]" 1
173 1 17 ARG QB 1 18 ASP H 2.400 . 3.000 2.339 2.225 2.376 . 0 0 "[ . 1 . 2]" 1
174 1 17 ARG HG2 1 18 ASP H 3.650 . 5.500 4.556 3.716 4.734 . 0 0 "[ . 1 . 2]" 1
175 1 17 ARG HG2 1 19 SER H 3.495 . 5.190 4.400 3.001 4.922 . 0 0 "[ . 1 . 2]" 1
176 1 17 ARG HG2 1 20 ASP H 3.420 . 5.040 3.583 2.610 4.027 . 0 0 "[ . 1 . 2]" 1
177 1 17 ARG HG3 1 18 ASP H 3.650 . 5.500 3.587 3.345 4.319 . 0 0 "[ . 1 . 2]" 1
178 1 17 ARG HG3 1 19 SER H 3.495 . 5.190 2.787 2.396 3.619 . 0 0 "[ . 1 . 2]" 1
179 1 17 ARG HG3 1 20 ASP H 3.420 . 5.040 2.469 2.143 4.199 . 0 0 "[ . 1 . 2]" 1
180 1 17 ARG QG 1 19 SER H 3.085 . 4.370 2.727 2.382 3.171 . 0 0 "[ . 1 . 2]" 1
181 1 17 ARG QG 1 20 ASP H 3.060 . 4.320 2.360 2.125 2.623 . 0 0 "[ . 1 . 2]" 1
182 1 17 ARG QD 1 18 ASP H 4.090 . 6.380 4.409 4.159 4.874 . 0 0 "[ . 1 . 2]" 1
183 1 17 ARG QD 1 19 SER H 4.090 . 6.380 3.712 3.265 5.020 . 0 0 "[ . 1 . 2]" 1
184 1 18 ASP H 1 18 ASP HB2 2.595 . 3.390 2.349 2.216 2.445 . 0 0 "[ . 1 . 2]" 1
185 1 18 ASP H 1 18 ASP HB3 2.595 . 3.390 3.484 3.472 3.495 0.105 8 0 "[ . 1 . 2]" 1
186 1 18 ASP H 1 18 ASP QB 2.435 . 3.070 2.314 2.192 2.399 . 0 0 "[ . 1 . 2]" 1
187 1 18 ASP H 1 19 SER H 2.505 . 3.210 2.934 2.787 3.092 . 0 0 "[ . 1 . 2]" 1
188 1 18 ASP H 1 20 ASP H 3.325 . 4.850 4.150 4.041 4.391 . 0 0 "[ . 1 . 2]" 1
189 1 18 ASP H 1 27 CYS H 3.075 . 4.350 4.356 4.223 4.395 0.045 14 0 "[ . 1 . 2]" 1
190 1 18 ASP H 1 27 CYS HB2 3.650 . 5.500 3.883 3.639 4.067 . 0 0 "[ . 1 . 2]" 1
191 1 18 ASP HA 1 26 ILE HA 2.735 . 3.670 2.888 2.586 3.219 . 0 0 "[ . 1 . 2]" 1
192 1 18 ASP HA 1 27 CYS H 2.425 . 3.050 1.994 1.776 2.262 0.024 10 0 "[ . 1 . 2]" 1
193 1 18 ASP HA 1 27 CYS HB2 2.520 . 3.240 2.124 2.039 2.313 . 0 0 "[ . 1 . 2]" 1
194 1 18 ASP HB2 1 19 SER H 2.595 . 3.390 2.407 2.270 2.614 . 0 0 "[ . 1 . 2]" 1
195 1 18 ASP HB3 1 19 SER H 2.595 . 3.390 3.274 3.075 3.378 . 0 0 "[ . 1 . 2]" 1
196 1 18 ASP QB 1 19 SER H 2.470 . 3.140 2.346 2.223 2.525 . 0 0 "[ . 1 . 2]" 1
197 1 18 ASP QB 1 20 ASP H 3.315 . 4.830 4.266 4.215 4.377 . 0 0 "[ . 1 . 2]" 1
198 1 18 ASP QB 1 27 CYS HB2 3.795 . 5.790 4.271 4.179 4.475 . 0 0 "[ . 1 . 2]" 1
199 1 19 SER H 1 20 ASP H 2.425 . 3.050 2.760 2.662 2.974 . 0 0 "[ . 1 . 2]" 1
200 1 19 SER HA 1 19 SER HB2 2.210 . 2.620 2.457 2.410 2.484 . 0 0 "[ . 1 . 2]" 1
201 1 19 SER HA 1 19 SER HB3 2.210 . 2.620 2.435 2.388 2.464 . 0 0 "[ . 1 . 2]" 1
202 1 19 SER HA 1 21 CYS H 2.675 . 3.550 3.245 3.128 3.319 . 0 0 "[ . 1 . 2]" 1
203 1 19 SER HB2 1 20 ASP H 3.260 . 4.720 4.305 4.259 4.353 . 0 0 "[ . 1 . 2]" 1
204 1 19 SER HB3 1 20 ASP H 3.260 . 4.720 4.351 4.300 4.421 . 0 0 "[ . 1 . 2]" 1
205 1 19 SER QB 1 20 ASP H 2.965 . 4.130 3.855 3.819 3.902 . 0 0 "[ . 1 . 2]" 1
206 1 19 SER QB 1 26 ILE HA 3.745 . 5.690 5.048 5.010 5.078 . 0 0 "[ . 1 . 2]" 1
207 1 20 ASP H 1 20 ASP HB2 2.395 . 2.990 2.522 2.443 2.689 . 0 0 "[ . 1 . 2]" 1
208 1 20 ASP H 1 20 ASP HB3 2.395 . 2.990 2.747 2.662 2.872 . 0 0 "[ . 1 . 2]" 1
209 1 20 ASP H 1 20 ASP QB 2.265 . 2.730 2.328 2.288 2.421 . 0 0 "[ . 1 . 2]" 1
210 1 20 ASP H 1 21 CYS H 2.225 . 2.650 2.261 2.028 2.377 . 0 0 "[ . 1 . 2]" 1
211 1 20 ASP H 1 25 CYS QB 4.090 . 6.380 5.769 5.743 5.810 . 0 0 "[ . 1 . 2]" 1
212 1 20 ASP HA 1 20 ASP HB2 2.395 . 2.990 2.602 2.551 2.678 . 0 0 "[ . 1 . 2]" 1
213 1 20 ASP HA 1 20 ASP HB3 2.395 . 2.990 3.022 3.014 3.028 0.038 11 0 "[ . 1 . 2]" 1
214 1 20 ASP HB2 1 21 CYS H 2.860 . 3.920 3.924 3.874 3.959 0.039 19 0 "[ . 1 . 2]" 1
215 1 20 ASP HB3 1 21 CYS H 2.860 . 3.920 3.117 3.008 3.237 . 0 0 "[ . 1 . 2]" 1
216 1 20 ASP QB 1 21 CYS H 2.780 . 3.760 3.003 2.915 3.094 . 0 0 "[ . 1 . 2]" 1
217 1 21 CYS H 1 21 CYS HB2 2.780 . 3.760 2.678 2.580 2.737 . 0 0 "[ . 1 . 2]" 1
218 1 21 CYS H 1 21 CYS HB3 2.380 . 2.960 2.472 2.420 2.574 . 0 0 "[ . 1 . 2]" 1
219 1 21 CYS HA 1 21 CYS HB2 2.410 . 3.020 2.436 2.408 2.481 . 0 0 "[ . 1 . 2]" 1
220 1 21 CYS HA 1 22 PRO HG2 3.635 . 5.470 4.645 4.628 4.663 . 0 0 "[ . 1 . 2]" 1
221 1 21 CYS HA 1 22 PRO HG3 3.635 . 5.470 4.238 4.192 4.286 . 0 0 "[ . 1 . 2]" 1
222 1 21 CYS HA 1 22 PRO QG 3.535 . 5.270 3.928 3.897 3.957 . 0 0 "[ . 1 . 2]" 1
223 1 21 CYS HA 1 22 PRO HD2 2.315 . 2.830 2.830 2.766 2.858 0.028 14 0 "[ . 1 . 2]" 1
224 1 21 CYS HA 1 22 PRO HD3 2.315 . 2.830 2.013 1.978 2.049 . 0 0 "[ . 1 . 2]" 1
225 1 21 CYS HA 1 22 PRO QD 2.200 . 2.600 1.972 1.942 2.001 . 0 0 "[ . 1 . 2]" 1
226 1 21 CYS HA 1 25 CYS QB 3.485 . 5.170 4.180 4.060 4.292 . 0 0 "[ . 1 . 2]" 1
227 1 21 CYS HA 1 33 CYS HB2 3.465 . 5.130 5.216 5.190 5.245 0.115 9 0 "[ . 1 . 2]" 1
228 1 21 CYS HA 1 33 CYS HB3 3.650 . 5.500 4.988 4.853 5.048 . 0 0 "[ . 1 . 2]" 1
229 1 21 CYS HB2 1 26 ILE H 3.650 . 5.500 4.721 4.452 5.184 . 0 0 "[ . 1 . 2]" 1
230 1 21 CYS HB3 1 22 PRO HD2 3.420 . 5.040 4.131 4.062 4.176 . 0 0 "[ . 1 . 2]" 1
231 1 21 CYS HB3 1 22 PRO HD3 3.420 . 5.040 4.480 4.419 4.537 . 0 0 "[ . 1 . 2]" 1
232 1 21 CYS HB3 1 22 PRO QD 3.115 . 4.430 3.814 3.755 3.852 . 0 0 "[ . 1 . 2]" 1
233 1 21 CYS HB3 1 25 CYS H 3.125 . 4.450 4.381 4.142 4.462 0.012 12 0 "[ . 1 . 2]" 1
234 1 21 CYS HB3 1 26 ILE H 3.185 . 4.570 3.991 3.683 4.472 . 0 0 "[ . 1 . 2]" 1
235 1 22 PRO HA 1 23 GLY H 2.160 . 2.520 2.400 2.294 2.475 . 0 0 "[ . 1 . 2]" 1
236 1 22 PRO HB2 1 23 GLY H 2.625 . 3.450 2.997 2.803 3.270 . 0 0 "[ . 1 . 2]" 1
237 1 22 PRO HB3 1 23 GLY H 2.485 . 3.170 3.176 3.058 3.189 0.019 15 0 "[ . 1 . 2]" 1
238 1 22 PRO HD2 1 33 CYS HB2 3.650 . 5.500 4.770 4.647 4.874 . 0 0 "[ . 1 . 2]" 1
239 1 22 PRO HD3 1 33 CYS HB2 3.650 . 5.500 5.541 5.525 5.550 0.050 7 0 "[ . 1 . 2]" 1
240 1 22 PRO QD 1 33 CYS HB2 3.440 . 5.080 4.505 4.423 4.574 . 0 0 "[ . 1 . 2]" 1
241 1 22 PRO QD 1 33 CYS HB3 4.010 . 6.220 4.223 4.154 4.282 . 0 0 "[ . 1 . 2]" 1
242 1 23 GLY H 1 23 GLY HA3 2.350 . 2.900 2.901 2.869 2.915 0.015 15 0 "[ . 1 . 2]" 1
243 1 23 GLY H 1 23 GLY HA2 2.350 . 2.900 2.374 2.361 2.382 . 0 0 "[ . 1 . 2]" 1
244 1 23 GLY HA3 1 24 ALA H 2.285 . 2.770 2.284 2.227 2.339 . 0 0 "[ . 1 . 2]" 1
245 1 23 GLY HA3 1 25 CYS H 2.750 . 3.700 2.974 2.911 3.003 . 0 0 "[ . 1 . 2]" 1
246 1 23 GLY HA2 1 24 ALA H 2.285 . 2.770 2.686 2.634 2.733 . 0 0 "[ . 1 . 2]" 1
247 1 23 GLY QA 1 24 ALA H 2.185 . 2.570 2.165 2.133 2.189 . 0 0 "[ . 1 . 2]" 1
248 1 23 GLY QA 1 25 CYS H 2.570 . 3.340 2.896 2.844 2.919 . 0 0 "[ . 1 . 2]" 1
249 1 23 GLY HA3 1 24 ALA MB 0.000 . 5.040 4.136 4.101 4.154 . 0 0 "[ . 1 . 2]" 1
250 1 23 GLY HA2 1 24 ALA MB 0.000 . 5.040 4.146 4.129 4.164 . 0 0 "[ . 1 . 2]" 1
251 1 24 ALA HA 1 25 CYS H 2.595 . 3.390 3.048 2.981 3.210 . 0 0 "[ . 1 . 2]" 1
252 1 25 CYS H 1 26 ILE H 3.420 . 5.040 4.556 4.503 4.614 . 0 0 "[ . 1 . 2]" 1
253 1 25 CYS HA 1 26 ILE H 2.195 . 2.590 2.245 2.168 2.326 . 0 0 "[ . 1 . 2]" 1
254 1 25 CYS HA 1 26 ILE HG12 3.650 . 5.500 3.836 3.088 4.458 . 0 0 "[ . 1 . 2]" 1
255 1 25 CYS HA 1 26 ILE HG13 3.650 . 5.500 5.090 4.684 5.515 0.015 9 0 "[ . 1 . 2]" 1
256 1 25 CYS HA 1 34 GLY H 3.185 . 4.570 4.322 4.117 4.584 0.014 18 0 "[ . 1 . 2]" 1
257 1 25 CYS QB 1 26 ILE H 2.940 . 4.080 2.277 2.058 2.577 . 0 0 "[ . 1 . 2]" 1
258 1 25 CYS QB 1 26 ILE HA 3.160 . 4.520 3.972 3.838 4.076 . 0 0 "[ . 1 . 2]" 1
259 1 25 CYS QB 1 34 GLY H 3.515 . 5.230 2.646 2.426 3.021 . 0 0 "[ . 1 . 2]" 1
260 1 25 CYS QB 1 34 GLY QA 4.480 . 7.160 4.119 3.550 4.578 . 0 0 "[ . 1 . 2]" 1
261 1 26 ILE H 1 26 ILE MG 3.095 . 4.390 3.517 3.092 3.834 . 0 0 "[ . 1 . 2]" 1
262 1 26 ILE H 1 26 ILE QG 3.500 . 5.200 2.294 1.993 2.607 . 0 0 "[ . 1 . 2]" 1
263 1 26 ILE H 1 26 ILE MD 3.140 . 4.480 2.411 1.966 3.800 . 0 0 "[ . 1 . 2]" 1
264 1 26 ILE H 1 34 GLY H 2.505 . 3.210 2.893 2.719 3.227 0.017 19 0 "[ . 1 . 2]" 1
265 1 26 ILE H 1 34 GLY QA 3.065 . 4.330 3.841 3.696 4.034 . 0 0 "[ . 1 . 2]" 1
266 1 26 ILE HA 1 26 ILE MG 2.615 . 3.430 2.265 2.144 2.396 . 0 0 "[ . 1 . 2]" 1
267 1 26 ILE HA 1 27 CYS H 2.285 . 2.770 2.723 2.519 2.842 0.072 9 0 "[ . 1 . 2]" 1
268 1 26 ILE HB 1 27 CYS H 2.225 . 2.650 2.198 1.818 2.662 0.012 15 0 "[ . 1 . 2]" 1
269 1 26 ILE MG 1 27 CYS H 3.015 . 4.230 3.040 1.686 3.559 0.114 15 0 "[ . 1 . 2]" 1
270 1 26 ILE QG 1 27 CYS H 4.090 . 6.380 3.668 2.763 4.321 . 0 0 "[ . 1 . 2]" 1
271 1 26 ILE QG 1 28 ARG HA 4.090 . 6.380 5.278 4.618 5.788 . 0 0 "[ . 1 . 2]" 1
272 1 26 ILE MD 1 27 CYS H 4.165 . 6.530 4.585 4.215 4.832 . 0 0 "[ . 1 . 2]" 1
273 1 26 ILE MD 1 34 GLY H 4.165 . 6.530 4.677 3.822 5.483 . 0 0 "[ . 1 . 2]" 1
274 1 27 CYS H 1 27 CYS HB2 2.470 . 3.140 2.944 2.759 3.154 0.014 9 0 "[ . 1 . 2]" 1
275 1 27 CYS H 1 27 CYS HB3 2.350 . 2.900 2.622 2.528 2.773 . 0 0 "[ . 1 . 2]" 1
276 1 27 CYS HA 1 27 CYS HB2 2.315 . 2.830 2.419 2.386 2.485 . 0 0 "[ . 1 . 2]" 1
277 1 27 CYS HA 1 28 ARG H 2.180 . 2.560 2.046 2.009 2.107 . 0 0 "[ . 1 . 2]" 1
278 1 27 CYS HA 1 28 ARG HG2 3.650 . 5.500 4.396 3.593 5.257 . 0 0 "[ . 1 . 2]" 1
279 1 27 CYS HA 1 28 ARG HG3 3.650 . 5.500 4.557 3.642 5.372 . 0 0 "[ . 1 . 2]" 1
280 1 27 CYS HA 1 33 CYS HA 2.550 . 3.300 2.782 2.521 3.019 . 0 0 "[ . 1 . 2]" 1
281 1 27 CYS HA 1 34 GLY H 2.795 . 3.790 3.431 2.805 3.796 0.006 10 0 "[ . 1 . 2]" 1
282 1 27 CYS HB2 1 33 CYS HA 3.650 . 5.500 4.375 3.886 4.746 . 0 0 "[ . 1 . 2]" 1
283 1 28 ARG H 1 28 ARG HB2 2.970 . 4.140 2.536 2.458 2.610 . 0 0 "[ . 1 . 2]" 1
284 1 28 ARG H 1 28 ARG HB3 2.970 . 4.140 3.661 3.640 3.689 . 0 0 "[ . 1 . 2]" 1
285 1 28 ARG H 1 28 ARG QB 2.575 . 3.350 2.492 2.421 2.556 . 0 0 "[ . 1 . 2]" 1
286 1 28 ARG H 1 28 ARG HG2 2.690 . 3.580 2.846 2.096 3.589 0.009 3 0 "[ . 1 . 2]" 1
287 1 28 ARG H 1 28 ARG HG3 2.690 . 3.580 2.918 2.115 3.613 0.033 14 0 "[ . 1 . 2]" 1
288 1 28 ARG H 1 28 ARG QG 2.525 . 3.250 2.220 2.082 2.411 . 0 0 "[ . 1 . 2]" 1
289 1 28 ARG H 1 28 ARG QD 4.090 . 6.380 3.924 3.329 4.399 . 0 0 "[ . 1 . 2]" 1
290 1 28 ARG H 1 32 TYR H 2.735 . 3.670 3.590 3.398 3.685 0.015 3 0 "[ . 1 . 2]" 1
291 1 28 ARG H 1 33 CYS HA 2.610 . 3.420 3.503 3.478 3.523 0.103 13 0 "[ . 1 . 2]" 1
292 1 28 ARG H 1 34 GLY H 3.215 . 4.630 3.954 3.698 4.254 . 0 0 "[ . 1 . 2]" 1
293 1 28 ARG HA 1 28 ARG HB2 2.395 . 2.990 3.015 3.010 3.028 0.038 16 0 "[ . 1 . 2]" 1
294 1 28 ARG HA 1 28 ARG HB3 2.395 . 2.990 2.483 2.430 2.538 . 0 0 "[ . 1 . 2]" 1
295 1 28 ARG HA 1 28 ARG QB 2.275 . 2.750 2.373 2.334 2.412 . 0 0 "[ . 1 . 2]" 1
296 1 28 ARG HA 1 28 ARG QG 2.815 . 3.830 2.651 2.294 3.094 . 0 0 "[ . 1 . 2]" 1
297 1 28 ARG HA 1 28 ARG QD 3.390 . 4.980 3.249 2.126 4.247 . 0 0 "[ . 1 . 2]" 1
298 1 28 ARG HA 1 29 GLY H 2.225 . 2.650 2.384 2.284 2.440 . 0 0 "[ . 1 . 2]" 1
299 1 28 ARG HA 1 30 ASN H 2.920 . 4.040 4.061 4.034 4.099 0.059 3 0 "[ . 1 . 2]" 1
300 1 28 ARG HB2 1 28 ARG HE 3.650 . 5.500 3.552 2.013 5.256 . 0 0 "[ . 1 . 2]" 1
301 1 28 ARG HB2 1 29 GLY H 2.580 . 3.360 3.393 3.374 3.431 0.071 3 0 "[ . 1 . 2]" 1
302 1 28 ARG HB2 1 30 ASN H 2.505 . 3.210 2.779 2.660 2.888 . 0 0 "[ . 1 . 2]" 1
303 1 28 ARG HB3 1 28 ARG HE 3.650 . 5.500 3.572 2.034 4.830 . 0 0 "[ . 1 . 2]" 1
304 1 28 ARG HB3 1 29 GLY H 2.580 . 3.360 2.244 2.173 2.376 . 0 0 "[ . 1 . 2]" 1
305 1 28 ARG HB3 1 30 ASN H 2.505 . 3.210 2.595 2.368 2.833 . 0 0 "[ . 1 . 2]" 1
306 1 28 ARG QB 1 28 ARG HE 3.555 . 5.310 3.002 1.991 4.465 . 0 0 "[ . 1 . 2]" 1
307 1 28 ARG QB 1 29 GLY H 2.360 . 2.920 2.213 2.149 2.332 . 0 0 "[ . 1 . 2]" 1
308 1 28 ARG QB 1 30 ASN H 2.400 . 3.000 2.377 2.250 2.511 . 0 0 "[ . 1 . 2]" 1
309 1 28 ARG QB 1 31 GLY H 3.670 . 5.540 3.431 3.091 3.817 . 0 0 "[ . 1 . 2]" 1
310 1 28 ARG QB 1 32 TYR H 3.145 . 4.490 2.840 2.420 3.434 . 0 0 "[ . 1 . 2]" 1
311 1 28 ARG QB 1 33 CYS HA 4.090 . 6.380 5.087 4.882 5.221 . 0 0 "[ . 1 . 2]" 1
312 1 28 ARG HG2 1 34 GLY H 3.650 . 5.500 4.381 3.444 5.489 . 0 0 "[ . 1 . 2]" 1
313 1 28 ARG HG2 1 34 GLY HA3 4.525 . 7.250 2.664 2.069 3.543 . 0 0 "[ . 1 . 2]" 1
314 1 28 ARG HG2 1 34 GLY HA2 4.525 . 7.250 3.790 2.351 4.961 . 0 0 "[ . 1 . 2]" 1
315 1 28 ARG HG3 1 34 GLY H 3.650 . 5.500 4.328 3.488 5.305 . 0 0 "[ . 1 . 2]" 1
316 1 28 ARG HG3 1 34 GLY HA3 4.525 . 7.250 2.723 2.050 3.572 . 0 0 "[ . 1 . 2]" 1
317 1 28 ARG HG3 1 34 GLY HA2 4.525 . 7.250 3.628 2.341 4.591 . 0 0 "[ . 1 . 2]" 1
318 1 28 ARG QG 1 33 CYS HA 4.090 . 6.380 4.085 3.831 4.520 . 0 0 "[ . 1 . 2]" 1
319 1 28 ARG QG 1 34 GLY H 3.490 . 5.180 3.589 3.361 3.885 . 0 0 "[ . 1 . 2]" 1
320 1 28 ARG QG 1 34 GLY QA 3.930 . 6.060 2.148 1.944 2.746 . 0 0 "[ . 1 . 2]" 1
321 1 28 ARG QD 1 29 GLY H 4.090 . 6.380 4.057 3.387 4.981 . 0 0 "[ . 1 . 2]" 1
322 1 28 ARG QD 1 34 GLY QA 3.920 . 6.040 2.451 2.000 3.038 . 0 0 "[ . 1 . 2]" 1
323 1 28 ARG HE 1 34 GLY QA 4.090 . 6.380 3.127 1.857 4.854 . 0 0 "[ . 1 . 2]" 1
324 1 28 ARG QD 1 30 ASN H 0.000 . 6.000 4.626 4.258 5.275 . 0 0 "[ . 1 . 2]" 1
325 1 29 GLY H 1 30 ASN H 2.535 . 3.270 2.548 2.384 2.740 . 0 0 "[ . 1 . 2]" 1
326 1 29 GLY H 1 31 GLY H 3.200 . 4.600 4.276 4.131 4.446 . 0 0 "[ . 1 . 2]" 1
327 1 29 GLY QA 1 31 GLY H 3.250 . 4.700 3.448 3.317 3.612 . 0 0 "[ . 1 . 2]" 1
328 1 30 ASN H 1 31 GLY H 2.315 . 2.830 2.495 2.363 2.610 . 0 0 "[ . 1 . 2]" 1
329 1 30 ASN H 1 32 TYR H 2.705 . 3.610 3.610 3.531 3.636 0.026 8 0 "[ . 1 . 2]" 1
330 1 30 ASN HA 1 30 ASN HB2 2.240 . 2.680 2.538 2.446 2.577 . 0 0 "[ . 1 . 2]" 1
331 1 30 ASN HA 1 30 ASN HB3 2.240 . 2.680 2.427 2.393 2.504 . 0 0 "[ . 1 . 2]" 1
332 1 30 ASN HA 1 30 ASN HD21 3.650 . 5.500 4.162 3.487 4.720 . 0 0 "[ . 1 . 2]" 1
333 1 30 ASN HA 1 30 ASN HD22 3.650 . 5.500 5.157 4.877 5.439 . 0 0 "[ . 1 . 2]" 1
334 1 30 ASN HB2 1 30 ASN HD21 2.860 . 3.920 3.057 2.634 3.442 . 0 0 "[ . 1 . 2]" 1
335 1 30 ASN HB2 1 30 ASN HD22 2.860 . 3.920 3.840 3.654 3.966 0.046 3 0 "[ . 1 . 2]" 1
336 1 30 ASN HB2 1 30 ASN QD 2.665 . 3.530 2.938 2.577 3.243 . 0 0 "[ . 1 . 2]" 1
337 1 30 ASN HB2 1 32 TYR QD 4.720 . 7.640 2.931 2.459 3.510 . 0 0 "[ . 1 . 2]" 1
338 1 30 ASN HB3 1 30 ASN HD21 2.955 . 4.110 2.770 2.212 3.602 . 0 0 "[ . 1 . 2]" 1
339 1 30 ASN HB3 1 30 ASN HD22 2.955 . 4.110 3.729 3.484 4.098 . 0 0 "[ . 1 . 2]" 1
340 1 30 ASN HB3 1 30 ASN QD 2.760 . 3.720 2.674 2.188 3.381 . 0 0 "[ . 1 . 2]" 1
341 1 30 ASN HD21 1 32 TYR HB2 3.650 . 5.500 3.842 2.452 4.819 . 0 0 "[ . 1 . 2]" 1
342 1 30 ASN HD22 1 32 TYR HB2 3.650 . 5.500 2.822 1.894 3.746 . 0 0 "[ . 1 . 2]" 1
343 1 30 ASN QD 1 32 TYR HB2 3.440 . 5.080 2.747 1.842 3.623 . 0 0 "[ . 1 . 2]" 1
344 1 30 ASN QD 1 32 TYR HB3 4.085 . 6.370 4.174 3.297 5.112 . 0 0 "[ . 1 . 2]" 1
345 1 31 GLY H 1 32 TYR H 2.255 . 2.710 2.304 2.172 2.633 . 0 0 "[ . 1 . 2]" 1
346 1 31 GLY HA3 1 32 TYR H 2.720 . 3.640 3.453 3.432 3.483 . 0 0 "[ . 1 . 2]" 1
347 1 31 GLY HA2 1 32 TYR H 2.720 . 3.640 2.977 2.858 3.046 . 0 0 "[ . 1 . 2]" 1
348 1 32 TYR H 1 32 TYR HB2 2.660 . 3.520 2.848 2.790 2.930 . 0 0 "[ . 1 . 2]" 1
349 1 32 TYR HA 1 32 TYR HB3 2.365 . 2.930 2.498 2.432 2.544 . 0 0 "[ . 1 . 2]" 1
350 1 32 TYR HA 1 33 CYS H 2.225 . 2.650 2.183 2.096 2.242 . 0 0 "[ . 1 . 2]" 1
351 1 32 TYR HB2 1 33 CYS H 2.690 . 3.580 3.618 3.597 3.658 0.078 2 0 "[ . 1 . 2]" 1
352 1 32 TYR QD 1 33 CYS H 4.675 . 7.550 3.787 3.539 4.046 . 0 0 "[ . 1 . 2]" 1
353 1 33 CYS H 1 34 GLY H 0.000 . 5.000 4.666 4.633 4.696 . 0 0 "[ . 1 . 2]" 1
354 1 33 CYS HA 1 33 CYS HB3 2.365 . 2.930 2.669 2.632 2.710 . 0 0 "[ . 1 . 2]" 1
355 1 33 CYS HA 1 34 GLY H 2.210 . 2.620 2.255 2.183 2.359 . 0 0 "[ . 1 . 2]" 1
356 1 33 CYS HB2 1 34 GLY H 2.905 . 4.010 3.951 3.772 4.028 0.018 16 0 "[ . 1 . 2]" 1
357 1 33 CYS HB3 1 34 GLY H 2.675 . 3.550 2.694 2.426 2.840 . 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 10
_Distance_constraint_stats_list.Viol_count 29
_Distance_constraint_stats_list.Viol_total 10.707
_Distance_constraint_stats_list.Viol_max 0.063
_Distance_constraint_stats_list.Viol_rms 0.0088
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0027
_Distance_constraint_stats_list.Viol_average_violations_only 0.0185
_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 13 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 CYS 0.029 0.009 18 0 "[ . 1 . 2]"
1 17 ARG 0.135 0.031 11 0 "[ . 1 . 2]"
1 20 ASP 0.135 0.031 11 0 "[ . 1 . 2]"
1 26 ILE 0.371 0.063 16 0 "[ . 1 . 2]"
1 28 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 GLY 0.029 0.009 18 0 "[ . 1 . 2]"
1 32 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 GLY 0.371 0.063 16 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 28 ARG N 1 32 TYR O 2.950 2.700 3.200 2.918 2.849 3.057 . 0 0 "[ . 1 . 2]" 2
2 1 28 ARG H 1 32 TYR O 1.950 . 2.200 2.030 1.984 2.145 . 0 0 "[ . 1 . 2]" 2
3 1 15 CYS N 1 31 GLY O 2.950 2.700 3.200 3.100 2.972 3.166 . 0 0 "[ . 1 . 2]" 2
4 1 15 CYS H 1 31 GLY O 1.950 . 2.200 2.140 2.006 2.209 0.009 18 0 "[ . 1 . 2]" 2
5 1 13 LYS O 1 33 CYS N 2.950 2.700 3.200 2.947 2.809 3.174 . 0 0 "[ . 1 . 2]" 2
6 1 13 LYS O 1 33 CYS H 1.950 . 2.200 1.996 1.867 2.200 . 0 0 "[ . 1 . 2]" 2
7 1 17 ARG O 1 20 ASP N 2.950 2.700 3.200 3.029 2.969 3.080 . 0 0 "[ . 1 . 2]" 2
8 1 17 ARG O 1 20 ASP H 1.950 . 2.200 2.183 2.094 2.231 0.031 11 0 "[ . 1 . 2]" 2
9 1 26 ILE O 1 34 GLY N 2.950 2.700 3.200 2.959 2.786 3.097 . 0 0 "[ . 1 . 2]" 2
10 1 26 ILE O 1 34 GLY H 1.950 . 2.200 2.197 2.044 2.263 0.063 16 0 "[ . 1 . 2]" 2
stop_
save_
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