NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
525940 |
2l45   |
17229 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l45
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 362
_Distance_constraint_stats_list.Viol_count 1208
_Distance_constraint_stats_list.Viol_total 8320.148
_Distance_constraint_stats_list.Viol_max 1.993
_Distance_constraint_stats_list.Viol_rms 0.1933
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0637
_Distance_constraint_stats_list.Viol_average_violations_only 0.3625
_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 GLY 6.973 0.847 6 3 "[ .+ 1 *. - ]"
1 3 CYS 31.653 0.983 11 13 "[******** 1+ **.* - ]"
1 4 TRP 32.193 1.087 9 16 "[ *** *-+**********]"
1 5 LYS 13.573 0.652 11 8 "[ *** 1+ * * *-]"
1 6 CYS 12.378 0.968 11 12 "[*-***** 1+ **.* * ]"
1 7 GLY 9.402 0.410 18 0 "[ . 1 . ]"
1 8 LYS 46.771 0.888 6 14 "[*****+** 1* -*** * ]"
1 9 GLU 2.060 0.370 16 0 "[ . 1 . ]"
1 10 GLY 2.438 0.199 11 0 "[ . 1 . ]"
1 11 HIS 77.203 0.983 11 18 "[**********+ -******]"
1 12 GLN 8.340 0.786 6 2 "[ .+ 1 - . ]"
1 13 MET 12.235 0.979 4 4 "[ +. * 1 * * ]"
1 14 LYS 15.584 1.381 15 10 "[ * **-1 * +****]"
1 15 ASP 5.897 0.606 10 2 "[ . -+ . ]"
1 16 CYS 22.989 0.792 2 11 "[*+ **** 1* * * *-]"
1 17 THR 88.323 1.560 1 19 [+*-****************]
1 18 GLU 16.505 0.759 6 10 "[ * .+** ** * .*- *]"
1 19 ARG 69.401 1.308 7 19 [******+****-*******]
2 1 DT 13.969 1.059 16 8 "[ * -** 1 **.+ *]"
2 2 DA 19.520 1.059 16 11 "[ * *-* *1* **.+* *]"
2 3 DC 111.642 1.560 1 19 [+******-***********]
2 4 DG 60.573 1.428 15 19 [**-***********+****]
2 5 DC 41.707 1.089 9 16 "[***** **+**- ***** ]"
2 6 DC 50.779 1.993 10 19 [****-****+*********]
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 13 MET HA 1 17 THR H . . 5.100 2.861 2.591 3.098 . 0 0 "[ . 1 . ]" 1
2 1 4 TRP HZ3 2 3 DC Q2' . . 4.500 4.476 4.248 4.625 0.125 10 0 "[ . 1 . ]" 1
3 1 7 GLY HA3 1 8 LYS QE . . 5.500 5.512 5.185 5.910 0.410 18 0 "[ . 1 . ]" 1
4 1 4 TRP HE3 1 13 MET HG2 . . 3.850 3.146 2.321 4.117 0.267 11 0 "[ . 1 . ]" 1
5 1 4 TRP HZ2 2 5 DC Q2' . . 3.660 4.010 2.624 4.401 0.741 16 12 "[ *** ** *** **+- ]" 1
6 1 5 LYS H 1 13 MET HA . . 5.500 5.310 5.008 5.622 0.122 16 0 "[ . 1 . ]" 1
7 1 5 LYS QE 1 18 GLU HB2 . . 4.630 3.083 2.371 4.112 . 0 0 "[ . 1 . ]" 1
8 1 4 TRP HZ2 2 5 DC H1' . . 5.280 3.350 2.302 5.103 . 0 0 "[ . 1 . ]" 1
9 1 10 GLY H 1 11 HIS QB . . 5.360 5.312 5.146 5.472 0.112 1 0 "[ . 1 . ]" 1
10 1 2 GLY QA 1 3 CYS H . . 3.510 2.146 2.079 2.230 . 0 0 "[ . 1 . ]" 1
11 1 2 GLY QA 1 7 GLY H . . 5.500 5.063 4.670 5.471 . 0 0 "[ . 1 . ]" 1
12 1 2 GLY QA 1 9 GLU HA . . 3.290 2.191 1.996 2.414 . 0 0 "[ . 1 . ]" 1
13 1 2 GLY QA 1 8 LYS QZ . . 5.500 5.836 5.568 6.347 0.847 6 3 "[ .+ 1 *. - ]" 1
14 1 2 GLY QA 1 8 LYS H . . 4.020 3.792 3.428 4.371 0.351 6 0 "[ . 1 . ]" 1
15 1 2 GLY QA 1 9 GLU H . . 4.320 2.813 1.782 3.774 . 0 0 "[ . 1 . ]" 1
16 1 2 GLY QA 1 9 GLU HB2 . . 5.500 4.174 3.892 4.453 . 0 0 "[ . 1 . ]" 1
17 1 2 GLY QA 1 9 GLU HG2 . . 4.860 2.269 2.080 2.561 . 0 0 "[ . 1 . ]" 1
18 1 2 GLY QA 1 9 GLU HG3 . . 4.860 2.827 2.116 3.344 . 0 0 "[ . 1 . ]" 1
19 1 2 GLY QA 1 10 GLY H . . 4.500 4.074 3.897 4.239 . 0 0 "[ . 1 . ]" 1
20 1 2 GLY QA 1 11 HIS H . . 5.500 4.763 4.499 5.032 . 0 0 "[ . 1 . ]" 1
21 1 3 CYS H 1 7 GLY HA2 . . 3.960 3.784 3.156 4.364 0.404 9 0 "[ . 1 . ]" 1
22 1 3 CYS H 1 10 GLY H . . 4.630 3.505 3.181 4.140 . 0 0 "[ . 1 . ]" 1
23 1 3 CYS H 1 8 LYS H . . 3.780 2.515 2.268 2.800 . 0 0 "[ . 1 . ]" 1
24 1 3 CYS HA 1 4 TRP HB3 . . 4.820 4.206 4.044 4.355 . 0 0 "[ . 1 . ]" 1
25 1 3 CYS HA 1 11 HIS H . . 5.060 3.772 3.561 3.934 . 0 0 "[ . 1 . ]" 1
26 1 9 GLU HA 1 11 HIS H . . 5.400 3.919 3.663 4.100 . 0 0 "[ . 1 . ]" 1
27 1 3 CYS HA 1 11 HIS HD2 . . 4.550 3.766 3.468 4.074 . 0 0 "[ . 1 . ]" 1
28 1 3 CYS HA 1 13 MET H . . 4.950 5.101 4.602 5.538 0.588 7 2 "[ -. + 1 . ]" 1
29 1 2 GLY QA 1 3 CYS HB2 . . 5.500 4.144 4.019 4.364 . 0 0 "[ . 1 . ]" 1
30 1 2 GLY QA 1 9 GLU HB3 . . 5.500 3.686 3.320 4.013 . 0 0 "[ . 1 . ]" 1
31 1 3 CYS H 1 3 CYS HB2 . . 3.660 2.228 2.065 2.505 . 0 0 "[ . 1 . ]" 1
32 1 3 CYS HB2 1 7 GLY H . . 3.960 2.848 2.194 3.397 . 0 0 "[ . 1 . ]" 1
33 1 3 CYS HB2 1 8 LYS QZ . . 4.780 3.437 3.218 3.627 . 0 0 "[ . 1 . ]" 1
34 1 3 CYS HB2 1 11 HIS H . . 5.500 3.659 3.273 4.044 . 0 0 "[ . 1 . ]" 1
35 1 2 GLY QA 1 3 CYS HB3 . . 5.500 4.685 4.383 4.988 . 0 0 "[ . 1 . ]" 1
36 1 3 CYS H 1 3 CYS HB3 . . 3.660 2.845 2.435 3.130 . 0 0 "[ . 1 . ]" 1
37 1 3 CYS HB3 1 6 CYS H . . 4.100 2.495 2.179 2.759 . 0 0 "[ . 1 . ]" 1
38 1 3 CYS HB3 1 7 GLY H . . 3.960 1.736 1.681 1.814 . 0 0 "[ . 1 . ]" 1
39 1 3 CYS HB3 1 8 LYS H . . 4.060 2.787 2.334 3.285 . 0 0 "[ . 1 . ]" 1
40 1 3 CYS HB3 1 11 HIS H . . 5.500 5.213 4.982 5.358 . 0 0 "[ . 1 . ]" 1
41 1 3 CYS HB3 1 8 LYS QZ . . 4.780 4.191 3.714 4.513 . 0 0 "[ . 1 . ]" 1
42 1 4 TRP H 1 5 LYS H . . 4.810 2.605 2.114 2.995 . 0 0 "[ . 1 . ]" 1
43 1 4 TRP HA 1 4 TRP HD1 . . 3.520 3.005 2.688 3.155 . 0 0 "[ . 1 . ]" 1
44 1 4 TRP HA 1 4 TRP HE3 . . 5.320 5.122 5.019 5.234 . 0 0 "[ . 1 . ]" 1
45 1 4 TRP H 1 4 TRP HB3 . . 3.850 2.069 1.978 2.201 . 0 0 "[ . 1 . ]" 1
46 1 4 TRP HB3 1 5 LYS H . . 4.040 2.602 2.325 2.858 . 0 0 "[ . 1 . ]" 1
47 1 4 TRP HB3 1 4 TRP HE3 . . 3.680 2.271 2.206 2.383 . 0 0 "[ . 1 . ]" 1
48 1 4 TRP H 1 4 TRP HB2 . . 3.470 2.914 2.573 3.223 . 0 0 "[ . 1 . ]" 1
49 1 4 TRP HB2 1 5 LYS H . . 4.510 3.927 3.770 4.117 . 0 0 "[ . 1 . ]" 1
50 1 4 TRP HB2 1 4 TRP HE3 . . 4.030 3.576 3.448 3.683 . 0 0 "[ . 1 . ]" 1
51 1 4 TRP HB3 1 4 TRP HZ3 . . 5.290 4.657 4.566 4.785 . 0 0 "[ . 1 . ]" 1
52 1 5 LYS H 1 5 LYS QB . . 3.590 2.732 2.602 2.893 . 0 0 "[ . 1 . ]" 1
53 1 5 LYS QB 1 5 LYS QE . . 3.450 2.355 1.906 2.932 . 0 0 "[ . 1 . ]" 1
54 1 5 LYS QB 1 6 CYS H . . 3.570 3.657 3.509 3.756 0.186 1 0 "[ . 1 . ]" 1
55 1 5 LYS H 1 5 LYS QD . . 4.190 3.950 3.704 4.247 0.057 12 0 "[ . 1 . ]" 1
56 1 5 LYS QB 1 5 LYS QD . . 3.050 2.648 2.456 2.854 . 0 0 "[ . 1 . ]" 1
57 1 5 LYS QD 1 6 CYS H . . 4.060 3.060 2.676 3.433 . 0 0 "[ . 1 . ]" 1
58 1 5 LYS QE 1 18 GLU HB3 . . 4.150 2.940 2.147 4.141 . 0 0 "[ . 1 . ]" 1
59 1 5 LYS H 1 5 LYS QG . . 3.270 2.332 2.060 2.667 . 0 0 "[ . 1 . ]" 1
60 1 5 LYS QG 1 6 CYS H . . 4.400 2.454 2.127 2.738 . 0 0 "[ . 1 . ]" 1
61 1 5 LYS QG 1 6 CYS HB2 . . 4.900 4.530 4.335 4.718 . 0 0 "[ . 1 . ]" 1
62 1 5 LYS QG 1 6 CYS HB3 . . 4.900 4.862 4.611 5.110 0.210 6 0 "[ . 1 . ]" 1
63 1 5 LYS QG 1 16 CYS HB3 . . 4.930 4.341 3.953 4.570 . 0 0 "[ . 1 . ]" 1
64 1 5 LYS H 1 6 CYS H . . 3.580 2.223 2.077 2.420 . 0 0 "[ . 1 . ]" 1
65 1 6 CYS H 1 11 HIS HD2 . . 5.500 6.001 5.486 6.468 0.968 11 12 "[*-***** 1+ **.* * ]" 1
66 1 5 LYS QG 1 6 CYS HA . . 5.340 3.988 3.770 4.214 . 0 0 "[ . 1 . ]" 1
67 1 6 CYS HA 1 8 LYS H . . 5.490 5.166 4.957 5.284 . 0 0 "[ . 1 . ]" 1
68 1 6 CYS HA 1 8 LYS QZ . . 5.500 4.346 4.032 4.656 . 0 0 "[ . 1 . ]" 1
69 1 6 CYS H 1 6 CYS HB2 . . 3.890 2.669 2.540 2.855 . 0 0 "[ . 1 . ]" 1
70 1 6 CYS HB2 1 7 GLY H . . 4.120 2.385 2.095 2.727 . 0 0 "[ . 1 . ]" 1
71 1 6 CYS H 1 6 CYS HB3 . . 3.890 3.536 3.446 3.624 . 0 0 "[ . 1 . ]" 1
72 1 6 CYS HB3 1 7 GLY H . . 4.120 3.618 3.370 3.947 . 0 0 "[ . 1 . ]" 1
73 1 16 CYS HB3 1 17 THR H . . 4.490 2.063 1.856 2.209 . 0 0 "[ . 1 . ]" 1
74 1 3 CYS H 1 7 GLY H . . 4.290 3.536 3.088 3.777 . 0 0 "[ . 1 . ]" 1
75 1 5 LYS H 1 7 GLY H . . 4.360 4.249 3.969 4.515 0.155 13 0 "[ . 1 . ]" 1
76 1 6 CYS H 1 7 GLY H . . 3.450 2.723 2.541 2.999 . 0 0 "[ . 1 . ]" 1
77 1 7 GLY H 1 8 LYS H . . 3.760 2.357 2.115 2.699 . 0 0 "[ . 1 . ]" 1
78 1 6 CYS H 1 7 GLY HA2 . . 5.410 4.821 4.594 5.126 . 0 0 "[ . 1 . ]" 1
79 1 7 GLY HA2 1 8 LYS QZ . . 5.500 5.555 5.394 5.611 0.111 12 0 "[ . 1 . ]" 1
80 1 3 CYS HA 1 8 LYS QZ . . 5.500 5.615 5.392 5.817 0.317 15 0 "[ . 1 . ]" 1
81 1 7 GLY HA3 1 8 LYS QZ . . 5.500 5.470 5.401 5.531 0.031 18 0 "[ . 1 . ]" 1
82 1 3 CYS H 1 8 LYS HA . . 4.880 4.484 4.212 4.718 . 0 0 "[ . 1 . ]" 1
83 1 8 LYS HA 1 8 LYS QZ . . 5.160 4.341 4.266 4.486 . 0 0 "[ . 1 . ]" 1
84 1 8 LYS HB2 1 8 LYS QZ . . 3.720 1.879 1.806 1.995 . 0 0 "[ . 1 . ]" 1
85 1 5 LYS QD 1 7 GLY H . . 5.300 5.049 4.940 5.203 . 0 0 "[ . 1 . ]" 1
86 1 8 LYS HB3 1 8 LYS QZ . . 3.720 2.974 2.825 3.149 . 0 0 "[ . 1 . ]" 1
87 1 8 LYS H 1 8 LYS QZ . . 4.340 3.359 3.135 3.597 . 0 0 "[ . 1 . ]" 1
88 1 8 LYS QZ 1 11 HIS QB . . 5.500 5.938 5.400 6.263 0.763 16 12 "[***-*** 1* **.+ * ]" 1
89 1 7 GLY H 1 8 LYS QZ . . 4.110 4.152 3.922 4.377 0.267 5 0 "[ . 1 . ]" 1
90 1 7 GLY H 1 8 LYS QD . . 5.500 5.591 5.495 5.660 0.160 19 0 "[ . 1 . ]" 1
91 1 8 LYS H 1 8 LYS QD . . 4.700 4.633 4.488 4.767 0.067 1 0 "[ . 1 . ]" 1
92 1 8 LYS HB2 1 8 LYS QD . . 2.700 2.824 2.725 3.002 0.302 18 0 "[ . 1 . ]" 1
93 1 8 LYS HB3 1 8 LYS QD . . 2.700 2.404 2.270 2.486 . 0 0 "[ . 1 . ]" 1
94 1 8 LYS H 1 8 LYS QE . . 4.700 4.570 4.224 4.923 0.223 18 0 "[ . 1 . ]" 1
95 1 8 LYS H 1 8 LYS QG . . 3.680 2.704 2.531 2.822 . 0 0 "[ . 1 . ]" 1
96 1 9 GLU H 1 10 GLY H . . 4.120 3.290 2.837 3.605 . 0 0 "[ . 1 . ]" 1
97 1 9 GLU HA 1 10 GLY H . . 3.320 2.827 2.603 3.035 . 0 0 "[ . 1 . ]" 1
98 1 3 CYS HB2 1 8 LYS H . . 4.060 2.432 2.113 2.728 . 0 0 "[ . 1 . ]" 1
99 1 3 CYS HB2 1 6 CYS H . . 4.100 3.817 3.556 4.120 0.020 18 0 "[ . 1 . ]" 1
100 1 9 GLU H 1 9 GLU HG2 . . 3.960 3.532 3.198 3.864 . 0 0 "[ . 1 . ]" 1
101 1 9 GLU H 1 9 GLU HG3 . . 3.960 2.560 2.340 2.811 . 0 0 "[ . 1 . ]" 1
102 1 3 CYS H 1 11 HIS H . . 4.800 4.256 3.804 4.794 . 0 0 "[ . 1 . ]" 1
103 1 8 LYS H 1 11 HIS H . . 5.500 5.365 5.193 5.602 0.102 16 0 "[ . 1 . ]" 1
104 1 9 GLU H 1 11 HIS H . . 5.500 5.316 4.636 5.870 0.370 16 0 "[ . 1 . ]" 1
105 1 10 GLY H 1 11 HIS H . . 3.990 2.426 2.295 2.552 . 0 0 "[ . 1 . ]" 1
106 1 8 LYS QZ 1 11 HIS H . . 4.060 4.658 4.342 4.948 0.888 6 13 "[ *-**+** 1* **** * ]" 1
107 1 4 TRP HE3 1 13 MET HA . . 4.290 2.559 2.339 2.846 . 0 0 "[ . 1 . ]" 1
108 1 11 HIS HA 1 11 HIS QB . . 2.800 2.196 2.174 2.212 . 0 0 "[ . 1 . ]" 1
109 1 11 HIS HA 1 12 GLN H . . 3.360 2.683 2.562 2.827 . 0 0 "[ . 1 . ]" 1
110 1 11 HIS H 1 11 HIS HD2 . . 4.200 3.493 3.282 3.837 . 0 0 "[ . 1 . ]" 1
111 1 8 LYS QZ 1 11 HIS HD2 . . 5.270 5.599 5.365 5.843 0.573 14 2 "[ . 1 -+. ]" 1
112 1 11 HIS HD2 1 12 GLN H . . 4.150 3.318 3.082 3.462 . 0 0 "[ . 1 . ]" 1
113 1 11 HIS HD2 1 15 ASP H . . 4.870 4.225 3.960 4.559 . 0 0 "[ . 1 . ]" 1
114 1 11 HIS HD2 1 16 CYS H . . 4.570 3.233 3.040 3.512 . 0 0 "[ . 1 . ]" 1
115 1 11 HIS HD2 1 17 THR H . . 5.360 5.155 5.006 5.255 . 0 0 "[ . 1 . ]" 1
116 1 3 CYS H 1 8 LYS QZ . . 4.860 4.843 4.646 5.218 0.358 6 0 "[ . 1 . ]" 1
117 1 11 HIS QB 1 11 HIS HD2 . . 3.360 2.905 2.721 2.990 . 0 0 "[ . 1 . ]" 1
118 1 11 HIS QB 1 12 GLN H . . 3.130 1.862 1.686 2.129 . 0 0 "[ . 1 . ]" 1
119 1 11 HIS QB 1 16 CYS H . . 4.970 3.988 3.609 4.288 . 0 0 "[ . 1 . ]" 1
120 1 11 HIS QB 1 16 CYS HA . . 4.890 4.845 4.331 5.132 0.242 1 0 "[ . 1 . ]" 1
121 1 12 GLN H 1 13 MET H . . 4.460 4.453 4.401 4.550 0.090 11 0 "[ . 1 . ]" 1
122 1 11 HIS HD2 1 12 GLN HA . . 4.240 3.495 3.128 3.758 . 0 0 "[ . 1 . ]" 1
123 1 11 HIS QB 1 12 GLN HA . . 5.320 4.301 4.214 4.363 . 0 0 "[ . 1 . ]" 1
124 1 12 GLN HA 1 13 MET H . . 3.380 2.454 2.306 2.647 . 0 0 "[ . 1 . ]" 1
125 1 12 GLN H 1 12 GLN QB . . 3.320 2.347 2.116 2.525 . 0 0 "[ . 1 . ]" 1
126 1 12 GLN QB 1 12 GLN HE21 . . 2.550 2.667 2.156 3.286 0.736 6 2 "[ .+ 1 - . ]" 1
127 1 12 GLN QB 1 12 GLN HE22 . . 3.750 3.537 3.295 3.819 0.069 6 0 "[ . 1 . ]" 1
128 1 11 HIS H 1 12 GLN H . . 5.370 4.315 4.253 4.368 . 0 0 "[ . 1 . ]" 1
129 1 12 GLN H 1 12 GLN HE21 . . 5.500 5.420 4.620 6.286 0.786 6 2 "[ .+ 1 - . ]" 1
130 1 11 HIS HD2 1 13 MET H . . 5.470 4.825 4.481 5.078 . 0 0 "[ . 1 . ]" 1
131 1 4 TRP H 1 13 MET HA . . 4.470 4.414 3.967 4.768 0.298 16 0 "[ . 1 . ]" 1
132 1 10 GLY H 1 11 HIS HA . . 4.850 4.960 4.869 5.049 0.199 11 0 "[ . 1 . ]" 1
133 1 13 MET HA 1 13 MET HB3 . . 2.550 2.355 2.255 2.516 . 0 0 "[ . 1 . ]" 1
134 1 13 MET HA 1 13 MET HG3 . . 3.590 2.709 2.460 3.202 . 0 0 "[ . 1 . ]" 1
135 1 13 MET HA 1 13 MET HG2 . . 3.870 3.078 2.345 3.673 . 0 0 "[ . 1 . ]" 1
136 1 13 MET HA 1 16 CYS H . . 4.070 3.149 2.848 3.417 . 0 0 "[ . 1 . ]" 1
137 1 13 MET HA 1 15 ASP H . . 4.570 3.947 3.514 4.167 . 0 0 "[ . 1 . ]" 1
138 1 13 MET H 1 13 MET HB2 . . 3.340 2.711 2.426 2.894 . 0 0 "[ . 1 . ]" 1
139 1 13 MET HB2 1 14 LYS H . . 3.140 2.724 2.461 2.942 . 0 0 "[ . 1 . ]" 1
140 1 11 HIS QB 1 12 GLN QB . . 5.500 3.859 3.602 4.156 . 0 0 "[ . 1 . ]" 1
141 1 12 GLN QB 1 13 MET H . . 3.820 2.789 2.355 3.217 . 0 0 "[ . 1 . ]" 1
142 1 13 MET H 1 13 MET HB3 . . 4.190 3.548 3.483 3.627 . 0 0 "[ . 1 . ]" 1
143 1 12 GLN QB 1 14 LYS H . . 5.500 3.038 2.633 3.850 . 0 0 "[ . 1 . ]" 1
144 1 13 MET HB3 1 14 LYS H . . 3.970 3.811 3.501 4.084 0.114 3 0 "[ . 1 . ]" 1
145 1 13 MET HB3 1 14 LYS QZ . . 5.160 3.877 2.944 4.882 . 0 0 "[ . 1 . ]" 1
146 1 13 MET HB3 1 16 CYS H . . 5.500 5.056 4.891 5.288 . 0 0 "[ . 1 . ]" 1
147 1 4 TRP H 1 13 MET HG3 . . 3.630 3.865 3.470 4.609 0.979 4 3 "[ +. 1 - * ]" 1
148 1 4 TRP HB3 1 13 MET HG3 . . 4.390 2.684 2.129 3.616 . 0 0 "[ . 1 . ]" 1
149 1 4 TRP HB2 1 13 MET HG3 . . 3.520 2.145 1.961 2.422 . 0 0 "[ . 1 . ]" 1
150 1 4 TRP HE3 1 13 MET HG3 . . 4.090 3.526 2.722 4.361 0.271 4 0 "[ . 1 . ]" 1
151 1 13 MET H 1 13 MET HG3 . . 3.990 2.076 1.884 2.461 . 0 0 "[ . 1 . ]" 1
152 1 13 MET HG3 1 14 LYS H . . 4.450 4.433 4.257 4.633 0.183 3 0 "[ . 1 . ]" 1
153 1 4 TRP HB3 1 13 MET HG2 . . 3.790 2.952 2.510 3.573 . 0 0 "[ . 1 . ]" 1
154 1 4 TRP HB2 1 13 MET HG2 . . 4.120 2.450 2.101 2.805 . 0 0 "[ . 1 . ]" 1
155 1 13 MET H 1 13 MET HG2 . . 3.940 3.429 3.258 3.559 . 0 0 "[ . 1 . ]" 1
156 1 14 LYS H 1 14 LYS QE . . 4.610 3.827 2.392 4.960 0.350 15 0 "[ . 1 . ]" 1
157 1 5 LYS QB 1 16 CYS HB3 . . 5.330 5.716 5.372 5.982 0.652 11 8 "[ *** 1+ * * *-]" 1
158 1 13 MET H 1 14 LYS H . . 3.320 2.949 2.788 3.091 . 0 0 "[ . 1 . ]" 1
159 1 14 LYS HA 1 14 LYS QZ . . 4.860 3.513 2.047 4.147 . 0 0 "[ . 1 . ]" 1
160 1 14 LYS HA 1 14 LYS QE . . 4.880 4.258 2.008 4.947 0.067 1 0 "[ . 1 . ]" 1
161 1 14 LYS H 1 14 LYS QB . . 2.870 2.234 2.083 2.490 . 0 0 "[ . 1 . ]" 1
162 1 14 LYS QB 1 14 LYS QZ . . 2.420 3.079 2.047 3.801 1.381 15 10 "[ * **-1 * +****]" 1
163 1 14 LYS QB 1 14 LYS QE . . 4.520 3.298 2.066 3.962 . 0 0 "[ . 1 . ]" 1
164 1 14 LYS QB 1 15 ASP H . . 3.400 3.037 2.796 3.586 0.186 11 0 "[ . 1 . ]" 1
165 1 14 LYS H 1 14 LYS QZ . . 5.280 2.891 2.214 4.074 . 0 0 "[ . 1 . ]" 1
166 1 14 LYS H 1 14 LYS QD . . 4.240 3.759 2.713 4.061 . 0 0 "[ . 1 . ]" 1
167 1 14 LYS HA 1 14 LYS QD . . 4.140 3.407 2.085 4.455 0.315 11 0 "[ . 1 . ]" 1
168 1 14 LYS QB 1 14 LYS QD . . 2.710 2.328 2.078 3.028 0.318 14 0 "[ . 1 . ]" 1
169 1 13 MET HB2 1 14 LYS QG . . 4.290 3.617 3.099 4.198 . 0 0 "[ . 1 . ]" 1
170 1 14 LYS H 1 14 LYS QG . . 3.810 2.546 1.937 2.876 . 0 0 "[ . 1 . ]" 1
171 1 14 LYS QG 1 15 ASP H . . 4.560 4.359 2.574 4.563 0.003 3 0 "[ . 1 . ]" 1
172 1 14 LYS H 1 15 ASP H . . 3.960 2.709 2.598 2.845 . 0 0 "[ . 1 . ]" 1
173 1 11 HIS HD2 1 15 ASP HA . . 5.500 5.754 5.494 6.106 0.606 10 2 "[ . -+ . ]" 1
174 1 11 HIS QB 1 15 ASP HB2 . . 3.410 2.168 2.065 2.629 . 0 0 "[ . 1 . ]" 1
175 1 12 GLN H 1 15 ASP HB2 . . 4.250 2.767 2.594 2.921 . 0 0 "[ . 1 . ]" 1
176 1 15 ASP H 1 15 ASP HB2 . . 3.720 2.259 2.152 2.457 . 0 0 "[ . 1 . ]" 1
177 1 11 HIS HD2 1 16 CYS HB2 . . 3.980 1.930 1.882 1.998 . 0 0 "[ . 1 . ]" 1
178 1 11 HIS QB 1 15 ASP HB3 . . 3.410 2.264 2.022 2.404 . 0 0 "[ . 1 . ]" 1
179 1 12 GLN H 1 15 ASP HB3 . . 4.250 3.820 3.328 4.019 . 0 0 "[ . 1 . ]" 1
180 1 15 ASP H 1 15 ASP HB3 . . 3.720 3.385 3.059 3.465 . 0 0 "[ . 1 . ]" 1
181 1 15 ASP H 1 16 CYS H . . 3.530 2.048 1.925 2.146 . 0 0 "[ . 1 . ]" 1
182 1 16 CYS H 1 17 THR H . . 4.410 2.744 2.544 2.987 . 0 0 "[ . 1 . ]" 1
183 1 12 GLN H 1 16 CYS H . . 5.500 4.358 4.043 4.653 . 0 0 "[ . 1 . ]" 1
184 1 16 CYS H 1 18 GLU H . . 5.500 5.071 4.881 5.193 . 0 0 "[ . 1 . ]" 1
185 1 11 HIS HD2 1 16 CYS HA . . 3.540 3.583 3.483 3.670 0.130 10 0 "[ . 1 . ]" 1
186 1 11 HIS HE1 1 16 CYS HA . . 5.440 3.144 3.003 3.346 . 0 0 "[ . 1 . ]" 1
187 1 15 ASP H 1 16 CYS HA . . 5.130 4.780 4.643 4.880 . 0 0 "[ . 1 . ]" 1
188 1 16 CYS HA 1 18 GLU H . . 4.170 3.875 3.535 4.130 . 0 0 "[ . 1 . ]" 1
189 1 16 CYS H 1 16 CYS HB2 . . 3.250 2.455 2.274 2.661 . 0 0 "[ . 1 . ]" 1
190 1 16 CYS HB2 1 17 THR H . . 3.540 3.453 3.312 3.596 0.056 5 0 "[ . 1 . ]" 1
191 1 16 CYS HB2 1 18 GLU H . . 4.700 4.410 4.245 4.526 . 0 0 "[ . 1 . ]" 1
192 1 11 HIS HD2 1 16 CYS HB3 . . 3.930 3.452 3.342 3.511 . 0 0 "[ . 1 . ]" 1
193 1 15 ASP H 1 16 CYS HB3 . . 5.180 4.184 3.938 4.295 . 0 0 "[ . 1 . ]" 1
194 1 16 CYS HB3 1 19 ARG H . . 5.500 5.809 5.436 6.292 0.792 2 4 "[*+ . 1* . - ]" 1
195 1 16 CYS H 1 16 CYS HB3 . . 3.370 2.438 2.276 2.551 . 0 0 "[ . 1 . ]" 1
196 1 16 CYS HB3 1 17 THR MG . . 5.500 4.392 4.115 4.772 . 0 0 "[ . 1 . ]" 1
197 1 16 CYS HB3 1 18 GLU H . . 3.960 3.413 3.276 3.714 . 0 0 "[ . 1 . ]" 1
198 1 17 THR H 1 18 GLU H . . 3.490 3.035 2.940 3.134 . 0 0 "[ . 1 . ]" 1
199 1 15 ASP H 1 17 THR MG . . 4.830 4.458 3.938 5.179 0.349 13 0 "[ . 1 . ]" 1
200 1 17 THR MG 1 19 ARG H . . 5.500 5.455 5.023 5.701 0.201 7 0 "[ . 1 . ]" 1
201 1 16 CYS H 1 17 THR MG . . 4.740 3.781 3.338 4.205 . 0 0 "[ . 1 . ]" 1
202 1 16 CYS HA 1 17 THR MG . . 4.140 4.220 3.944 4.396 0.256 18 0 "[ . 1 . ]" 1
203 1 16 CYS HB2 1 17 THR MG . . 5.500 5.211 4.918 5.466 . 0 0 "[ . 1 . ]" 1
204 1 17 THR H 1 17 THR MG . . 3.790 2.811 2.443 3.248 . 0 0 "[ . 1 . ]" 1
205 1 17 THR MG 1 18 GLU H . . 4.490 4.220 3.938 4.412 . 0 0 "[ . 1 . ]" 1
206 1 18 GLU HA 1 19 ARG H . . 3.190 3.138 2.875 3.356 0.166 7 0 "[ . 1 . ]" 1
207 1 12 GLN QB 1 15 ASP H . . 4.900 3.775 3.432 4.142 . 0 0 "[ . 1 . ]" 1
208 1 18 GLU HB3 1 19 ARG H . . 5.300 4.341 4.197 4.430 . 0 0 "[ . 1 . ]" 1
209 1 16 CYS HB3 1 18 GLU HB2 . . 4.970 4.932 4.556 5.326 0.356 11 0 "[ . 1 . ]" 1
210 1 18 GLU H 1 18 GLU HB2 . . 3.830 2.390 2.202 2.521 . 0 0 "[ . 1 . ]" 1
211 1 18 GLU HB2 1 19 ARG H . . 4.120 3.919 3.611 4.134 0.014 2 0 "[ . 1 . ]" 1
212 1 18 GLU H 1 18 GLU HG2 . . 4.500 2.627 2.250 3.120 . 0 0 "[ . 1 . ]" 1
213 1 18 GLU H 1 18 GLU HG3 . . 4.500 3.581 2.632 4.099 . 0 0 "[ . 1 . ]" 1
214 1 15 ASP H 1 17 THR H . . 5.100 4.261 4.074 4.451 . 0 0 "[ . 1 . ]" 1
215 1 17 THR H 1 19 ARG H . . 5.400 5.104 4.899 5.274 . 0 0 "[ . 1 . ]" 1
216 1 18 GLU H 1 19 ARG H . . 4.210 3.040 2.748 3.322 . 0 0 "[ . 1 . ]" 1
217 1 19 ARG H 1 19 ARG HB2 . . 3.950 3.368 2.997 3.870 . 0 0 "[ . 1 . ]" 1
218 1 19 ARG H 1 19 ARG HB3 . . 3.950 3.538 2.723 4.020 0.070 2 0 "[ . 1 . ]" 1
219 1 11 HIS QB 1 15 ASP H . . 4.490 3.710 3.449 4.079 . 0 0 "[ . 1 . ]" 1
220 1 19 ARG HA 1 19 ARG QD . . 4.370 4.162 3.929 4.467 0.097 15 0 "[ . 1 . ]" 1
221 1 19 ARG H 1 19 ARG QG . . 4.160 3.955 2.992 4.219 0.059 4 0 "[ . 1 . ]" 1
222 2 1 DT H1' 2 1 DT M7 . . 5.500 4.950 4.642 5.183 . 0 0 "[ . 1 . ]" 1
223 2 1 DT H2'' 2 1 DT H6 . . 3.840 3.363 2.177 4.362 0.522 4 1 "[ +. 1 . ]" 1
224 2 1 DT H2' 2 1 DT H6 . . 3.840 2.813 2.443 3.204 . 0 0 "[ . 1 . ]" 1
225 1 7 GLY H 1 8 LYS QG . . 4.310 3.581 3.473 3.681 . 0 0 "[ . 1 . ]" 1
226 2 1 DT H3' 2 1 DT H6 . . 4.730 4.603 3.904 4.817 0.087 2 0 "[ . 1 . ]" 1
227 2 1 DT H3' 2 2 DA H8 . . 4.560 4.590 3.625 5.619 1.059 16 3 "[ .* 1 - .+ ]" 1
228 2 2 DA H2'' 2 3 DC H5 . . 5.220 3.259 2.690 3.798 . 0 0 "[ . 1 . ]" 1
229 2 2 DA H3' 2 2 DA H8 . . 4.810 2.876 2.100 4.266 . 0 0 "[ . 1 . ]" 1
230 2 2 DA H3' 2 3 DC H5 . . 4.970 4.614 3.724 5.421 0.451 18 0 "[ . 1 . ]" 1
231 2 2 DA H3' 2 3 DC H6 . . 5.060 4.716 3.530 5.415 0.355 17 0 "[ . 1 . ]" 1
232 2 2 DA H2' 2 3 DC H5 . . 5.220 2.589 2.119 3.361 . 0 0 "[ . 1 . ]" 1
233 1 17 THR H 2 3 DC Q2' . . 5.500 6.001 5.753 6.326 0.826 18 9 "[*** * *- * * + ]" 1
234 1 17 THR H 1 18 GLU HB2 . . 5.500 5.236 4.886 5.526 0.026 10 0 "[ . 1 . ]" 1
235 2 2 DA H8 2 3 DC Q2' . . 5.500 5.145 4.603 5.328 . 0 0 "[ . 1 . ]" 1
236 2 3 DC Q2' 2 3 DC H5 . . 4.460 4.260 4.166 4.350 . 0 0 "[ . 1 . ]" 1
237 1 19 ARG HA 2 3 DC Q2' . . 3.650 3.400 3.188 3.557 . 0 0 "[ . 1 . ]" 1
238 2 3 DC Q2' 2 3 DC H6 . . 3.350 2.021 1.946 2.092 . 0 0 "[ . 1 . ]" 1
239 2 3 DC H1' 2 3 DC H3' . . 4.150 4.040 3.867 4.125 . 0 0 "[ . 1 . ]" 1
240 2 3 DC H3' 2 3 DC H5 . . 5.500 5.742 4.576 6.461 0.961 7 9 "[* ***+- 1 **. *]" 1
241 1 4 TRP HH2 1 17 THR HA . . 5.150 3.815 3.359 4.629 . 0 0 "[ . 1 . ]" 1
242 1 4 TRP HZ3 1 17 THR HA . . 3.460 2.313 2.077 2.703 . 0 0 "[ . 1 . ]" 1
243 1 17 THR HA 2 3 DC H1' . . 5.500 6.444 5.716 7.060 1.560 1 16 "[+ ******** ***-***]" 1
244 1 17 THR HA 2 3 DC H5 . . 5.500 5.464 4.762 6.043 0.543 10 2 "[ . -+ . ]" 1
245 1 17 THR HB 2 3 DC H5 . . 5.500 5.487 3.885 6.319 0.819 16 5 "[ .* 1 **.+ -]" 1
246 1 17 THR HA 2 3 DC H6 . . 4.630 4.258 3.600 4.763 0.133 1 0 "[ . 1 . ]" 1
247 2 2 DA H8 2 3 DC H5 . . 3.120 3.109 2.168 3.825 0.705 17 4 "[ . * -1* . + ]" 1
248 1 4 TRP HZ3 1 19 ARG HA . . 3.510 4.161 3.701 4.597 1.087 9 14 "[ * * *-+******** *]" 1
249 1 19 ARG HA 2 3 DC H1' . . 2.750 3.336 2.564 4.058 1.308 7 10 "[* ** +*** *. -* ]" 1
250 1 19 ARG HA 2 3 DC H5 . . 5.500 5.461 5.122 5.837 0.337 11 0 "[ . 1 . ]" 1
251 1 4 TRP HH2 2 3 DC H6 . . 4.960 4.297 3.862 5.052 0.092 2 0 "[ . 1 . ]" 1
252 2 2 DA H8 2 3 DC H6 . . 3.940 4.024 3.332 4.591 0.651 17 1 "[ . 1 . + ]" 1
253 1 17 THR H 2 4 DG H8 . . 5.500 3.969 3.600 4.219 . 0 0 "[ . 1 . ]" 1
254 1 4 TRP HE3 2 4 DG H1' . . 5.270 3.773 3.611 4.017 . 0 0 "[ . 1 . ]" 1
255 1 4 TRP HZ2 2 4 DG H1' . . 5.500 4.495 3.933 5.327 . 0 0 "[ . 1 . ]" 1
256 2 4 DG H2'' 2 4 DG H8 . . 4.240 3.208 3.042 3.318 . 0 0 "[ . 1 . ]" 1
257 1 4 TRP HH2 2 3 DC Q2' . . 3.130 3.141 2.848 3.596 0.466 1 0 "[ . 1 . ]" 1
258 1 4 TRP HZ2 2 3 DC Q2' . . 4.990 4.637 3.816 5.460 0.470 1 0 "[ . 1 . ]" 1
259 2 3 DC Q2' 2 4 DG H1' . . 3.660 3.851 3.452 4.069 0.409 8 0 "[ . 1 . ]" 1
260 2 4 DG H2' 2 4 DG H8 . . 4.240 2.291 2.142 2.425 . 0 0 "[ . 1 . ]" 1
261 1 11 HIS QB 1 15 ASP HA . . 5.090 4.500 4.293 4.604 . 0 0 "[ . 1 . ]" 1
262 2 3 DC H3' 2 4 DG H1' . . 4.590 5.555 5.061 6.018 1.428 15 18 "[ ***-*********+****]" 1
263 1 17 THR HA 2 3 DC H3' . . 5.500 5.624 5.098 6.114 0.614 15 3 "[ * . 1 + - ]" 1
264 1 17 THR HA 2 4 DG H3' . . 5.500 5.960 5.741 6.223 0.723 11 7 "[ *- . 1+* *.* * ]" 1
265 1 19 ARG HA 2 3 DC H3' . . 5.500 6.139 5.655 6.433 0.933 7 14 "[** ***+* 1* **- ***]" 1
266 2 3 DC H3' 2 3 DC H6 . . 3.740 3.725 2.455 4.322 0.582 7 2 "[ . + 1 - . ]" 1
267 2 4 DG H3' 2 4 DG H8 . . 4.300 4.336 4.093 4.529 0.229 1 0 "[ . 1 . ]" 1
268 1 17 THR HA 1 19 ARG H . . 4.860 3.666 3.295 3.934 . 0 0 "[ . 1 . ]" 1
269 1 17 THR HA 2 4 DG H1' . . 4.330 2.220 2.115 2.382 . 0 0 "[ . 1 . ]" 1
270 1 17 THR HA 2 3 DC Q2' . . 5.500 3.995 3.654 4.318 . 0 0 "[ . 1 . ]" 1
271 1 17 THR HA 2 4 DG H8 . . 3.260 4.012 3.725 4.242 0.982 8 17 "[ ***** +**********-]" 1
272 1 19 ARG HA 2 4 DG H1' . . 4.950 5.015 4.957 5.147 0.197 13 0 "[ . 1 . ]" 1
273 1 4 TRP HH2 1 19 ARG HA . . 3.510 2.328 2.042 2.650 . 0 0 "[ . 1 . ]" 1
274 1 17 THR HA 1 19 ARG HA . . 4.930 5.388 4.912 5.677 0.747 7 10 "[* ** + *- **** ]" 1
275 1 19 ARG HA 2 3 DC H6 . . 4.010 3.997 3.709 4.256 0.246 12 0 "[ . 1 . ]" 1
276 1 3 CYS HA 1 12 GLN HA . . 3.650 3.291 2.785 3.769 0.119 11 0 "[ . 1 . ]" 1
277 1 19 ARG HA 2 5 DC Q2' . . 3.590 3.439 1.977 4.161 0.571 11 3 "[ * . 1+- . ]" 1
278 1 4 TRP HH2 2 4 DG H1' . . 4.070 2.868 2.545 3.348 . 0 0 "[ . 1 . ]" 1
279 2 5 DC H5 2 6 DC H1' . . 5.500 5.554 4.976 6.385 0.885 9 5 "[** . +1 . -* ]" 1
280 1 19 ARG HA 2 5 DC H6 . . 4.630 4.687 3.520 5.106 0.476 15 0 "[ . 1 . ]" 1
281 2 6 DC H3' 2 6 DC H6 . . 4.130 4.241 2.544 5.355 1.225 3 8 "[ *+ - *** * .* ]" 1
282 2 6 DC H1' 2 6 DC H3' . . 2.840 3.808 3.688 3.944 1.104 15 19 [*************-+****] 1
283 2 6 DC H3' 2 6 DC H5 . . 5.500 6.409 4.611 7.493 1.993 10 15 "[***** **+****.*- *]" 1
284 1 19 ARG HA 2 5 DC H1' . . 4.690 2.752 2.161 3.861 . 0 0 "[ . 1 . ]" 1
285 1 19 ARG HA 2 5 DC H3' . . 5.500 5.343 3.412 6.121 0.621 12 1 "[ . 1 + . ]" 1
286 2 5 DC H3' 2 5 DC H6 . . 4.560 3.899 2.425 5.649 1.089 9 4 "[*- . +1 . * ]" 1
287 1 2 GLY QA 1 9 GLU QB . . 4.220 3.453 3.144 3.731 . 0 0 "[ . 1 . ]" 1
288 1 2 GLY QA 1 9 GLU QG . . 4.110 2.141 1.930 2.374 . 0 0 "[ . 1 . ]" 1
289 1 2 GLY QA 1 3 CYS QB . . 4.690 3.875 3.797 4.053 . 0 0 "[ . 1 . ]" 1
290 1 2 GLY QA 1 8 LYS QB . . 5.340 4.935 4.603 5.517 0.177 6 0 "[ . 1 . ]" 1
291 1 3 CYS H 1 3 CYS QB . . 3.100 2.135 2.029 2.317 . 0 0 "[ . 1 . ]" 1
292 1 3 CYS H 1 9 GLU QG . . 5.340 4.123 3.682 4.592 . 0 0 "[ . 1 . ]" 1
293 1 3 CYS QB 1 4 TRP H . . 3.660 3.062 2.793 3.408 . 0 0 "[ . 1 . ]" 1
294 1 3 CYS QB 1 5 LYS H . . 3.320 3.410 3.053 3.795 0.475 18 0 "[ . 1 . ]" 1
295 1 3 CYS QB 1 6 CYS H . . 3.410 2.461 2.162 2.686 . 0 0 "[ . 1 . ]" 1
296 1 3 CYS QB 1 6 CYS QB . . 3.800 2.167 2.041 2.391 . 0 0 "[ . 1 . ]" 1
297 1 3 CYS QB 1 7 GLY H . . 3.470 1.715 1.642 1.800 . 0 0 "[ . 1 . ]" 1
298 1 3 CYS QB 1 7 GLY HA2 . . 4.000 3.361 3.195 3.561 . 0 0 "[ . 1 . ]" 1
299 1 3 CYS QB 1 8 LYS H . . 3.420 2.236 2.087 2.420 . 0 0 "[ . 1 . ]" 1
300 1 3 CYS QB 1 8 LYS QB . . 4.850 3.548 3.183 3.749 . 0 0 "[ . 1 . ]" 1
301 1 3 CYS QB 1 8 LYS QZ . . 4.090 3.286 3.069 3.486 . 0 0 "[ . 1 . ]" 1
302 1 3 CYS QB 1 11 HIS QB . . 5.340 5.777 5.285 6.150 0.810 11 12 "[***** ** 1+ **.* - ]" 1
303 1 3 CYS QB 1 11 HIS HD2 . . 3.710 4.308 3.780 4.693 0.983 11 13 "[*****-** 1+ **.* * ]" 1
304 1 4 TRP HB2 1 12 GLN QG . . 5.340 4.564 3.835 5.163 . 0 0 "[ . 1 . ]" 1
305 1 4 TRP HB3 1 12 GLN QG . . 5.340 5.179 4.506 5.791 0.451 8 0 "[ . 1 . ]" 1
306 1 4 TRP HE3 2 4 DG Q2' . . 3.750 3.594 3.433 3.703 . 0 0 "[ . 1 . ]" 1
307 1 4 TRP HZ3 2 4 DG Q2' . . 5.350 3.432 3.193 3.746 . 0 0 "[ . 1 . ]" 1
308 1 5 LYS H 1 6 CYS QB . . 5.340 4.443 4.222 4.693 . 0 0 "[ . 1 . ]" 1
309 1 5 LYS QG 1 6 CYS QB . . 4.210 4.164 3.985 4.334 0.124 15 0 "[ . 1 . ]" 1
310 1 5 LYS QD 1 6 CYS QB . . 4.360 3.722 3.517 4.129 . 0 0 "[ . 1 . ]" 1
311 1 6 CYS QB 1 7 GLY H . . 3.380 2.353 2.079 2.681 . 0 0 "[ . 1 . ]" 1
312 1 6 CYS QB 1 8 LYS H . . 3.950 2.936 2.683 3.095 . 0 0 "[ . 1 . ]" 1
313 1 6 CYS QB 1 8 LYS QB . . 4.590 3.408 3.192 3.626 . 0 0 "[ . 1 . ]" 1
314 1 6 CYS QB 1 8 LYS QZ . . 4.550 2.145 1.932 2.363 . 0 0 "[ . 1 . ]" 1
315 1 7 GLY H 1 8 LYS QB . . 4.470 4.491 4.320 4.660 0.190 5 0 "[ . 1 . ]" 1
316 1 8 LYS H 1 8 LYS QB . . 2.940 2.738 2.601 2.932 . 0 0 "[ . 1 . ]" 1
317 1 8 LYS QB 1 8 LYS QE . . 3.300 3.235 3.167 3.275 . 0 0 "[ . 1 . ]" 1
318 1 8 LYS QB 1 8 LYS QZ . . 2.930 1.860 1.793 1.974 . 0 0 "[ . 1 . ]" 1
319 1 8 LYS QB 1 10 GLY H . . 3.450 3.003 2.698 3.252 . 0 0 "[ . 1 . ]" 1
320 1 8 LYS QZ 1 10 GLY QA . . 5.250 3.261 2.815 3.594 . 0 0 "[ . 1 . ]" 1
321 1 9 GLU HA 1 9 GLU QG . . 3.710 2.399 2.248 2.532 . 0 0 "[ . 1 . ]" 1
322 1 9 GLU HA 1 10 GLY QA . . 4.680 4.265 4.178 4.347 . 0 0 "[ . 1 . ]" 1
323 1 9 GLU QB 1 10 GLY QA . . 4.700 4.210 4.092 4.290 . 0 0 "[ . 1 . ]" 1
324 1 9 GLU QG 1 10 GLY H . . 5.210 4.582 4.517 4.666 . 0 0 "[ . 1 . ]" 1
325 1 10 GLY QA 1 11 HIS QB . . 4.720 4.031 3.900 4.130 . 0 0 "[ . 1 . ]" 1
326 1 11 HIS HD2 1 15 ASP QB . . 4.110 3.640 3.224 3.851 . 0 0 "[ . 1 . ]" 1
327 1 11 HIS HD2 1 18 GLU QG . . 5.340 5.848 5.568 6.099 0.759 6 10 "[ * .+** ** * .*- *]" 1
328 1 11 HIS HE1 1 18 GLU QG . . 5.340 4.344 3.480 4.872 . 0 0 "[ . 1 . ]" 1
329 1 12 GLN H 1 12 GLN QG . . 4.460 3.941 3.504 4.256 . 0 0 "[ . 1 . ]" 1
330 1 12 GLN H 1 15 ASP QB . . 3.680 2.703 2.555 2.855 . 0 0 "[ . 1 . ]" 1
331 1 12 GLN HA 1 15 ASP QB . . 5.080 4.943 4.633 5.094 0.014 7 0 "[ . 1 . ]" 1
332 1 12 GLN QG 1 13 MET H . . 3.070 2.229 1.722 2.966 . 0 0 "[ . 1 . ]" 1
333 1 13 MET HB3 2 4 DG Q2' . . 4.390 2.141 2.007 2.283 . 0 0 "[ . 1 . ]" 1
334 1 13 MET HG2 2 4 DG Q2' . . 3.530 2.842 2.652 3.084 . 0 0 "[ . 1 . ]" 1
335 1 14 LYS H 2 4 DG Q2' . . 5.350 5.134 4.770 5.406 0.056 16 0 "[ . 1 . ]" 1
336 1 14 LYS QZ 2 4 DG Q2' . . 5.350 3.998 2.522 4.555 . 0 0 "[ . 1 . ]" 1
337 1 15 ASP H 1 15 ASP QB . . 3.190 2.226 2.112 2.406 . 0 0 "[ . 1 . ]" 1
338 1 15 ASP QB 1 16 CYS H . . 4.210 3.069 2.860 3.339 . 0 0 "[ . 1 . ]" 1
339 1 15 ASP QB 1 16 CYS HA . . 5.340 4.141 3.971 4.291 . 0 0 "[ . 1 . ]" 1
340 1 15 ASP QB 1 17 THR MG . . 5.340 5.057 4.804 5.432 0.092 13 0 "[ . 1 . ]" 1
341 1 16 CYS HA 1 18 GLU QG . . 5.340 3.053 2.725 3.303 . 0 0 "[ . 1 . ]" 1
342 1 16 CYS HB3 1 18 GLU QG . . 4.250 4.449 4.180 4.894 0.644 8 1 "[ . + 1 . ]" 1
343 1 17 THR H 1 18 GLU QG . . 4.350 4.393 4.162 4.703 0.353 8 0 "[ . 1 . ]" 1
344 1 17 THR HA 2 4 DG Q2' . . 3.370 4.030 3.897 4.136 0.766 11 19 [-*********+********] 1
345 1 18 GLU H 1 18 GLU QG . . 3.660 2.508 2.229 2.916 . 0 0 "[ . 1 . ]" 1
346 1 18 GLU QG 1 19 ARG H . . 4.880 4.715 4.501 4.831 . 0 0 "[ . 1 . ]" 1
347 1 19 ARG H 1 19 ARG QB . . 3.460 2.971 2.671 3.397 . 0 0 "[ . 1 . ]" 1
348 1 19 ARG QB 1 19 ARG QD . . 2.580 2.227 2.067 2.555 . 0 0 "[ . 1 . ]" 1
349 2 1 DT Q2' 2 1 DT M7 . . 5.350 4.040 3.666 4.478 . 0 0 "[ . 1 . ]" 1
350 2 1 DT Q2' 2 1 DT H6 . . 3.130 2.548 2.102 3.127 . 0 0 "[ . 1 . ]" 1
351 2 1 DT Q2' 2 2 DA H8 . . 3.980 4.292 3.492 4.794 0.814 16 6 "[ * *- 1 *.+ *]" 1
352 2 2 DA Q2' 2 2 DA H8 . . 3.030 2.039 1.971 2.114 . 0 0 "[ . 1 . ]" 1
353 2 2 DA Q2' 2 3 DC H5 . . 4.370 2.449 2.082 2.856 . 0 0 "[ . 1 . ]" 1
354 2 2 DA Q2' 2 3 DC H6 . . 4.400 3.191 2.756 3.608 . 0 0 "[ . 1 . ]" 1
355 2 3 DC Q2' 2 4 DG Q2' . . 5.350 4.801 4.486 5.049 . 0 0 "[ . 1 . ]" 1
356 2 4 DG Q2' 2 4 DG H8 . . 3.530 2.242 2.114 2.357 . 0 0 "[ . 1 . ]" 1
357 2 5 DC Q2' 2 5 DC H5 . . 4.750 4.841 4.027 5.208 0.458 16 0 "[ . 1 . ]" 1
358 2 5 DC Q2' 2 5 DC H6 . . 3.120 3.348 2.153 3.812 0.692 16 9 "[ * . -* ** **+* ]" 1
359 2 5 DC H5 2 6 DC Q2' . . 4.320 2.969 2.300 3.822 . 0 0 "[ . 1 . ]" 1
360 2 6 DC Q2' 2 6 DC H3' . . 2.530 2.236 2.172 2.322 . 0 0 "[ . 1 . ]" 1
361 2 6 DC Q2' 2 6 DC H5 . . 5.280 4.562 4.183 4.867 . 0 0 "[ . 1 . ]" 1
362 2 6 DC Q2' 2 6 DC H6 . . 3.330 2.834 2.095 3.414 0.084 6 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 6
_Distance_constraint_stats_list.Viol_count 22
_Distance_constraint_stats_list.Viol_total 356.235
_Distance_constraint_stats_list.Viol_max 1.649
_Distance_constraint_stats_list.Viol_rms 0.4158
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1645
_Distance_constraint_stats_list.Viol_average_violations_only 0.8522
_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 CYS 3.581 1.174 3 3 "[* + . 1 .- ]"
1 6 CYS 14.729 1.649 1 12 "[+****** 1* -*.* * ]"
1 11 HIS 18.749 1.649 1 12 "[+****** 1* -*.* * ]"
1 16 CYS 0.439 0.139 11 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 3 CYS SG 1 6 CYS SG . . 3.550 3.141 3.051 3.264 . 0 0 "[ . 1 . ]" 2
2 1 3 CYS SG 1 11 HIS NE2 . . 3.650 3.461 3.048 4.824 1.174 3 3 "[* + . 1 .- ]" 2
3 1 3 CYS SG 1 16 CYS SG . . 3.550 3.278 3.138 3.368 . 0 0 "[ . 1 . ]" 2
4 1 6 CYS SG 1 11 HIS NE2 . . 3.650 4.309 3.166 5.299 1.649 1 12 "[+****** 1* -*.* * ]" 2
5 1 6 CYS SG 1 16 CYS SG . . 3.550 3.300 3.210 3.430 . 0 0 "[ . 1 . ]" 2
6 1 11 HIS NE2 1 16 CYS SG . . 3.750 3.473 3.062 3.889 0.139 11 0 "[ . 1 . ]" 2
stop_
save_
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