NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
397314 |
1sx0   |
6191 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1sx0
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 238
_Distance_constraint_stats_list.Viol_count 63
_Distance_constraint_stats_list.Viol_total 18.657
_Distance_constraint_stats_list.Viol_max 0.045
_Distance_constraint_stats_list.Viol_rms 0.0022
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0148
_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 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 GLY 0.080 0.010 8 0 "[ . 1 . 2]"
1 4 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ASN 0.080 0.010 8 0 "[ . 1 . 2]"
1 6 ASP 0.415 0.039 14 0 "[ . 1 . 2]"
1 7 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 CYS 0.471 0.039 14 0 "[ . 1 . 2]"
1 9 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 CYS 0.007 0.004 20 0 "[ . 1 . 2]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 LYS 0.023 0.023 15 0 "[ . 1 . 2]"
1 16 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 CYS 0.179 0.028 11 0 "[ . 1 . 2]"
1 20 HIS 0.068 0.045 13 0 "[ . 1 . 2]"
1 21 GLY 0.175 0.036 15 0 "[ . 1 . 2]"
1 22 ARG 0.291 0.036 15 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 LYS H1 1 1 LYS HA 2.830 . 3.860 2.580 2.263 2.939 . 0 0 "[ . 1 . 2]" 1
2 1 1 LYS H1 1 1 LYS QB 2.870 . 3.940 2.684 2.066 3.306 . 0 0 "[ . 1 . 2]" 1
3 1 1 LYS HA 1 2 VAL H 2.400 . 3.000 2.467 2.154 2.947 . 0 0 "[ . 1 . 2]" 1
4 1 1 LYS QB 1 2 VAL H 3.430 . 5.060 3.238 1.983 3.981 . 0 0 "[ . 1 . 2]" 1
5 1 2 VAL H 1 2 VAL HA 2.820 . 3.840 2.929 2.855 2.951 . 0 0 "[ . 1 . 2]" 1
6 1 2 VAL H 1 2 VAL HB 2.670 . 3.530 2.897 2.604 3.107 . 0 0 "[ . 1 . 2]" 1
7 1 2 VAL H 1 2 VAL QG 3.170 . 4.550 2.087 1.954 2.231 . 0 0 "[ . 1 . 2]" 1
8 1 2 VAL H 1 16 TYR QE 3.190 . 4.590 3.963 3.713 4.095 . 0 0 "[ . 1 . 2]" 1
9 1 2 VAL HB 1 3 GLY H 3.180 . 4.560 3.969 3.848 4.108 . 0 0 "[ . 1 . 2]" 1
10 1 2 VAL HB 1 16 TYR QE 3.850 . 6.000 4.579 4.425 4.685 . 0 0 "[ . 1 . 2]" 1
11 1 2 VAL QG 1 3 GLY H 3.900 . 6.000 2.015 1.878 2.212 . 0 0 "[ . 1 . 2]" 1
12 1 2 VAL QG 1 4 ARG QG 3.850 . 6.000 3.988 3.984 3.992 . 0 0 "[ . 1 . 2]" 1
13 1 2 VAL QG 1 6 ASP HB2 3.850 . 6.000 4.460 4.450 4.467 . 0 0 "[ . 1 . 2]" 1
14 1 2 VAL QG 1 6 ASP HB3 3.850 . 6.000 3.218 3.160 3.275 . 0 0 "[ . 1 . 2]" 1
15 1 2 VAL QG 1 8 CYS HA 3.850 . 6.000 3.997 3.682 4.253 . 0 0 "[ . 1 . 2]" 1
16 1 2 VAL QG 1 9 PRO QB 3.850 . 6.000 3.665 3.215 3.969 . 0 0 "[ . 1 . 2]" 1
17 1 2 VAL QG 1 9 PRO HD2 3.850 . 6.000 3.560 3.232 3.845 . 0 0 "[ . 1 . 2]" 1
18 1 2 VAL QG 1 9 PRO HD3 3.850 . 6.000 2.728 2.333 3.057 . 0 0 "[ . 1 . 2]" 1
19 1 2 VAL QG 1 16 TYR H 3.900 . 6.000 4.468 4.452 4.478 . 0 0 "[ . 1 . 2]" 1
20 1 2 VAL QG 1 16 TYR HB2 3.850 . 6.000 3.089 3.019 3.189 . 0 0 "[ . 1 . 2]" 1
21 1 2 VAL QG 1 16 TYR HB3 3.850 . 6.000 3.610 3.407 3.801 . 0 0 "[ . 1 . 2]" 1
22 1 2 VAL QG 1 16 TYR QD 2.810 . 3.910 2.476 2.307 2.593 . 0 0 "[ . 1 . 2]" 1
23 1 2 VAL QG 1 16 TYR QE 3.310 . 4.920 2.342 2.245 2.426 . 0 0 "[ . 1 . 2]" 1
24 1 3 GLY H 1 4 ARG H 3.490 . 5.180 4.104 3.944 4.275 . 0 0 "[ . 1 . 2]" 1
25 1 3 GLY H 1 5 ASN H 3.630 . 5.460 5.435 5.333 5.470 0.010 8 0 "[ . 1 . 2]" 1
26 1 3 GLY H 1 6 ASP HB2 3.540 . 5.280 4.864 4.518 5.278 . 0 0 "[ . 1 . 2]" 1
27 1 3 GLY H 1 6 ASP HB3 3.240 . 4.680 3.951 3.597 4.441 . 0 0 "[ . 1 . 2]" 1
28 1 3 GLY QA 1 4 ARG H 2.730 . 3.650 2.246 2.178 2.318 . 0 0 "[ . 1 . 2]" 1
29 1 3 GLY QA 1 6 ASP H 3.900 . 6.000 3.528 3.244 3.763 . 0 0 "[ . 1 . 2]" 1
30 1 4 ARG H 1 4 ARG HA 2.800 . 3.800 2.684 2.631 2.727 . 0 0 "[ . 1 . 2]" 1
31 1 4 ARG H 1 16 TYR QD 3.120 . 4.450 3.987 3.972 4.000 . 0 0 "[ . 1 . 2]" 1
32 1 4 ARG HA 1 4 ARG QD 3.040 . 4.370 3.921 3.841 3.954 . 0 0 "[ . 1 . 2]" 1
33 1 4 ARG HA 1 5 ASN H 2.840 . 3.880 3.491 3.476 3.517 . 0 0 "[ . 1 . 2]" 1
34 1 4 ARG HA 1 16 TYR HB2 3.230 . 4.760 2.078 1.934 2.304 . 0 0 "[ . 1 . 2]" 1
35 1 4 ARG HA 1 16 TYR QD 2.600 . 3.500 2.658 2.146 3.122 . 0 0 "[ . 1 . 2]" 1
36 1 4 ARG HA 1 16 TYR QE 3.850 . 6.000 4.807 4.380 5.200 . 0 0 "[ . 1 . 2]" 1
37 1 4 ARG HA 1 17 LYS H 3.020 . 4.250 3.230 2.916 3.494 . 0 0 "[ . 1 . 2]" 1
38 1 4 ARG QB 1 4 ARG QD 2.990 . 4.280 2.053 1.944 2.436 . 0 0 "[ . 1 . 2]" 1
39 1 4 ARG QB 1 6 ASP H 3.900 . 6.000 4.479 4.421 4.528 . 0 0 "[ . 1 . 2]" 1
40 1 4 ARG QD 1 16 TYR QD 3.850 . 6.000 3.618 3.315 3.929 . 0 0 "[ . 1 . 2]" 1
41 1 4 ARG QG 1 5 ASN HA 3.290 . 4.880 4.351 4.209 4.393 . 0 0 "[ . 1 . 2]" 1
42 1 4 ARG QG 1 16 TYR QD 3.580 . 5.460 3.160 1.951 4.347 . 0 0 "[ . 1 . 2]" 1
43 1 5 ASN H 1 5 ASN HA 2.810 . 3.830 2.861 2.781 2.907 . 0 0 "[ . 1 . 2]" 1
44 1 5 ASN H 1 5 ASN HB2 2.960 . 4.120 2.402 2.193 2.642 . 0 0 "[ . 1 . 2]" 1
45 1 5 ASN H 1 5 ASN HB3 2.550 . 3.300 2.762 2.562 2.933 . 0 0 "[ . 1 . 2]" 1
46 1 5 ASN H 1 6 ASP H 2.620 . 3.450 2.611 2.460 2.765 . 0 0 "[ . 1 . 2]" 1
47 1 5 ASN H 1 15 LYS QB 3.610 . 5.420 4.825 4.723 4.853 . 0 0 "[ . 1 . 2]" 1
48 1 5 ASN HA 1 5 ASN HB2 2.570 . 3.440 2.589 2.492 2.648 . 0 0 "[ . 1 . 2]" 1
49 1 5 ASN HA 1 5 ASN HB3 2.600 . 3.500 3.003 2.985 3.024 . 0 0 "[ . 1 . 2]" 1
50 1 5 ASN HA 1 6 ASP H 3.130 . 4.460 3.291 3.259 3.412 . 0 0 "[ . 1 . 2]" 1
51 1 5 ASN HA 1 15 LYS QB 2.820 . 3.940 3.077 2.772 3.342 . 0 0 "[ . 1 . 2]" 1
52 1 5 ASN HA 1 15 LYS QG 2.870 . 4.040 3.232 2.725 3.608 . 0 0 "[ . 1 . 2]" 1
53 1 5 ASN HB2 1 6 ASP H 3.900 . 6.000 4.211 3.956 4.344 . 0 0 "[ . 1 . 2]" 1
54 1 6 ASP H 1 6 ASP HB2 2.960 . 4.130 2.977 2.863 3.069 . 0 0 "[ . 1 . 2]" 1
55 1 6 ASP H 1 6 ASP HB3 2.770 . 3.750 2.408 2.305 2.458 . 0 0 "[ . 1 . 2]" 1
56 1 6 ASP H 1 7 PRO QD 3.900 . 6.000 4.385 4.372 4.404 . 0 0 "[ . 1 . 2]" 1
57 1 6 ASP H 1 8 CYS H 3.900 . 6.000 6.021 6.006 6.039 0.039 14 0 "[ . 1 . 2]" 1
58 1 6 ASP HA 1 6 ASP HB2 2.350 . 3.000 2.402 2.354 2.415 . 0 0 "[ . 1 . 2]" 1
59 1 6 ASP HA 1 6 ASP HB3 2.500 . 3.290 3.024 3.012 3.027 . 0 0 "[ . 1 . 2]" 1
60 1 6 ASP HA 1 7 PRO QD 2.330 . 2.950 1.989 1.966 2.041 . 0 0 "[ . 1 . 2]" 1
61 1 6 ASP HA 1 7 PRO QG 3.290 . 4.880 3.887 3.871 3.950 . 0 0 "[ . 1 . 2]" 1
62 1 6 ASP HB2 1 7 PRO QD 2.680 . 3.660 3.275 3.263 3.290 . 0 0 "[ . 1 . 2]" 1
63 1 6 ASP HB3 1 7 PRO QD 3.150 . 4.600 3.763 3.742 3.835 . 0 0 "[ . 1 . 2]" 1
64 1 7 PRO HA 1 7 PRO QG 2.970 . 4.240 3.353 2.823 3.467 . 0 0 "[ . 1 . 2]" 1
65 1 7 PRO HA 1 8 CYS H 2.330 . 2.870 2.143 2.138 2.152 . 0 0 "[ . 1 . 2]" 1
66 1 7 PRO QB 1 8 CYS H 3.150 . 4.500 3.463 3.406 3.497 . 0 0 "[ . 1 . 2]" 1
67 1 7 PRO QB 1 13 GLY H 3.900 . 6.000 4.442 4.055 4.907 . 0 0 "[ . 1 . 2]" 1
68 1 7 PRO QG 1 8 CYS H 3.900 . 6.000 4.879 4.712 4.936 . 0 0 "[ . 1 . 2]" 1
69 1 8 CYS H 1 8 CYS HA 2.810 . 3.820 2.688 2.653 2.707 . 0 0 "[ . 1 . 2]" 1
70 1 8 CYS H 1 8 CYS HB2 2.560 . 3.320 2.322 2.254 2.369 . 0 0 "[ . 1 . 2]" 1
71 1 8 CYS H 1 8 CYS HB3 2.690 . 3.570 2.796 2.720 2.893 . 0 0 "[ . 1 . 2]" 1
72 1 8 CYS H 1 11 GLY H 3.900 . 6.000 5.221 4.915 5.502 . 0 0 "[ . 1 . 2]" 1
73 1 8 CYS H 1 14 LYS H 3.500 . 5.210 4.706 4.327 5.075 . 0 0 "[ . 1 . 2]" 1
74 1 8 CYS H 1 15 LYS QB 3.750 . 5.700 3.974 3.747 4.170 . 0 0 "[ . 1 . 2]" 1
75 1 8 CYS H 1 15 LYS QE 3.900 . 6.000 4.964 3.372 5.363 . 0 0 "[ . 1 . 2]" 1
76 1 8 CYS H 1 16 TYR H 3.100 . 4.400 3.210 2.971 3.511 . 0 0 "[ . 1 . 2]" 1
77 1 8 CYS H 1 16 TYR QD 3.440 . 5.090 4.538 4.481 4.548 . 0 0 "[ . 1 . 2]" 1
78 1 8 CYS HA 1 8 CYS HB3 2.620 . 3.540 3.020 3.012 3.024 . 0 0 "[ . 1 . 2]" 1
79 1 8 CYS HA 1 9 PRO HD2 2.290 . 2.870 2.063 2.024 2.115 . 0 0 "[ . 1 . 2]" 1
80 1 8 CYS HA 1 10 CYS H 3.780 . 5.760 3.830 3.796 3.884 . 0 0 "[ . 1 . 2]" 1
81 1 8 CYS HB2 1 9 PRO HD2 3.730 . 5.750 3.797 3.724 3.886 . 0 0 "[ . 1 . 2]" 1
82 1 8 CYS HB2 1 9 PRO HD3 3.530 . 5.360 4.891 4.825 4.945 . 0 0 "[ . 1 . 2]" 1
83 1 8 CYS HB2 1 10 CYS H 3.900 . 6.000 4.371 4.326 4.422 . 0 0 "[ . 1 . 2]" 1
84 1 8 CYS HB2 1 14 LYS H 3.830 . 5.860 4.855 4.461 5.272 . 0 0 "[ . 1 . 2]" 1
85 1 8 CYS HB2 1 15 LYS HA 3.350 . 5.000 3.609 3.426 3.755 . 0 0 "[ . 1 . 2]" 1
86 1 8 CYS HB2 1 16 TYR QD 3.520 . 5.340 3.250 3.107 3.418 . 0 0 "[ . 1 . 2]" 1
87 1 8 CYS HB2 1 19 CYS HB2 2.510 . 3.320 3.143 2.846 3.324 0.004 19 0 "[ . 1 . 2]" 1
88 1 8 CYS HB2 1 19 CYS HB3 2.170 . 2.630 2.547 2.298 2.643 0.013 11 0 "[ . 1 . 2]" 1
89 1 8 CYS HB2 1 20 HIS H 2.990 . 4.180 3.431 3.242 3.586 . 0 0 "[ . 1 . 2]" 1
90 1 8 CYS HB3 1 10 CYS H 3.410 . 5.020 3.245 3.168 3.336 . 0 0 "[ . 1 . 2]" 1
91 1 8 CYS HB3 1 11 GLY H 3.460 . 5.120 3.429 2.992 3.716 . 0 0 "[ . 1 . 2]" 1
92 1 8 CYS HB3 1 12 SER H 3.420 . 5.040 3.436 3.232 3.578 . 0 0 "[ . 1 . 2]" 1
93 1 8 CYS HB3 1 14 LYS H 3.500 . 5.210 4.369 3.751 4.823 . 0 0 "[ . 1 . 2]" 1
94 1 8 CYS HB3 1 19 CYS HB2 2.990 . 4.280 3.965 3.565 4.278 . 0 0 "[ . 1 . 2]" 1
95 1 9 PRO QB 1 9 PRO HD2 3.020 . 4.340 3.531 3.523 3.537 . 0 0 "[ . 1 . 2]" 1
96 1 9 PRO QB 1 9 PRO HD3 2.520 . 3.350 2.864 2.846 2.878 . 0 0 "[ . 1 . 2]" 1
97 1 9 PRO QB 1 10 CYS H 3.490 . 5.180 3.370 3.284 3.446 . 0 0 "[ . 1 . 2]" 1
98 1 9 PRO QB 1 16 TYR QE 3.850 . 6.000 4.725 4.583 4.771 . 0 0 "[ . 1 . 2]" 1
99 1 9 PRO HD2 1 16 TYR QD 2.950 . 4.200 2.184 2.068 2.319 . 0 0 "[ . 1 . 2]" 1
100 1 9 PRO HD2 1 16 TYR QE 3.850 . 6.000 2.605 2.491 2.717 . 0 0 "[ . 1 . 2]" 1
101 1 9 PRO HD3 1 16 TYR QD 2.710 . 3.730 3.325 3.281 3.336 . 0 0 "[ . 1 . 2]" 1
102 1 9 PRO HD3 1 16 TYR QE 3.270 . 4.840 3.792 3.657 3.973 . 0 0 "[ . 1 . 2]" 1
103 1 10 CYS H 1 10 CYS HA 2.790 . 3.770 2.787 2.777 2.800 . 0 0 "[ . 1 . 2]" 1
104 1 10 CYS H 1 10 CYS HB2 3.160 . 4.520 3.588 3.583 3.591 . 0 0 "[ . 1 . 2]" 1
105 1 10 CYS H 1 10 CYS HB3 2.820 . 3.840 2.461 2.419 2.490 . 0 0 "[ . 1 . 2]" 1
106 1 10 CYS H 1 11 GLY H 2.830 . 3.870 2.705 2.688 2.726 . 0 0 "[ . 1 . 2]" 1
107 1 10 CYS H 1 12 SER H 3.690 . 5.580 4.390 4.266 4.563 . 0 0 "[ . 1 . 2]" 1
108 1 10 CYS H 1 16 TYR QE 3.900 . 6.000 4.691 4.530 5.005 . 0 0 "[ . 1 . 2]" 1
109 1 10 CYS HA 1 10 CYS HB2 2.120 . 2.540 2.423 2.404 2.437 . 0 0 "[ . 1 . 2]" 1
110 1 10 CYS HA 1 10 CYS HB3 2.170 . 2.640 2.481 2.465 2.500 . 0 0 "[ . 1 . 2]" 1
111 1 10 CYS HA 1 11 GLY H 3.150 . 4.500 3.491 3.464 3.537 . 0 0 "[ . 1 . 2]" 1
112 1 10 CYS HA 1 20 HIS HE1 3.640 . 5.580 4.295 3.650 5.498 . 0 0 "[ . 1 . 2]" 1
113 1 10 CYS HB2 1 20 HIS HE1 2.750 . 3.800 3.382 2.260 3.804 0.004 20 0 "[ . 1 . 2]" 1
114 1 10 CYS HB3 1 20 HIS HE1 2.690 . 3.680 2.533 1.984 3.496 . 0 0 "[ . 1 . 2]" 1
115 1 11 GLY H 1 11 GLY HA2 2.580 . 3.350 2.334 2.315 2.358 . 0 0 "[ . 1 . 2]" 1
116 1 11 GLY H 1 11 GLY HA3 2.850 . 3.900 2.901 2.877 2.922 . 0 0 "[ . 1 . 2]" 1
117 1 11 GLY H 1 12 SER H 2.710 . 3.610 2.378 2.280 2.475 . 0 0 "[ . 1 . 2]" 1
118 1 11 GLY H 1 12 SER HA 3.800 . 5.800 5.007 4.907 5.099 . 0 0 "[ . 1 . 2]" 1
119 1 11 GLY H 1 12 SER QB 3.900 . 6.000 4.284 4.033 4.633 . 0 0 "[ . 1 . 2]" 1
120 1 11 GLY H 1 13 GLY H 3.460 . 5.130 4.229 4.003 4.762 . 0 0 "[ . 1 . 2]" 1
121 1 11 GLY HA3 1 12 SER H 3.320 . 4.840 3.512 3.488 3.536 . 0 0 "[ . 1 . 2]" 1
122 1 12 SER H 1 12 SER HA 2.780 . 3.760 2.910 2.909 2.911 . 0 0 "[ . 1 . 2]" 1
123 1 12 SER H 1 12 SER QB 2.800 . 3.800 2.388 2.191 2.765 . 0 0 "[ . 1 . 2]" 1
124 1 12 SER H 1 13 GLY H 2.830 . 3.870 2.379 2.259 2.787 . 0 0 "[ . 1 . 2]" 1
125 1 12 SER H 1 14 LYS H 3.640 . 5.480 4.201 3.767 4.720 . 0 0 "[ . 1 . 2]" 1
126 1 12 SER HA 1 12 SER QB 2.460 . 3.210 2.364 2.184 2.499 . 0 0 "[ . 1 . 2]" 1
127 1 12 SER HA 1 13 GLY H 3.190 . 4.580 3.541 3.499 3.573 . 0 0 "[ . 1 . 2]" 1
128 1 12 SER HA 1 14 LYS H 3.900 . 6.000 4.883 4.720 5.231 . 0 0 "[ . 1 . 2]" 1
129 1 12 SER QB 1 13 GLY H 3.610 . 5.420 2.769 2.147 3.512 . 0 0 "[ . 1 . 2]" 1
130 1 12 SER QB 1 14 LYS H 3.100 . 4.410 3.051 2.669 3.681 . 0 0 "[ . 1 . 2]" 1
131 1 13 GLY H 1 13 GLY HA2 2.880 . 3.960 2.600 2.511 2.797 . 0 0 "[ . 1 . 2]" 1
132 1 13 GLY H 1 13 GLY HA3 2.580 . 3.360 2.931 2.822 2.957 . 0 0 "[ . 1 . 2]" 1
133 1 13 GLY H 1 14 LYS H 2.540 . 3.270 2.265 2.004 2.507 . 0 0 "[ . 1 . 2]" 1
134 1 13 GLY HA2 1 14 LYS H 3.170 . 4.540 3.483 3.335 3.532 . 0 0 "[ . 1 . 2]" 1
135 1 13 GLY HA3 1 14 LYS H 3.100 . 4.410 2.970 2.836 3.241 . 0 0 "[ . 1 . 2]" 1
136 1 14 LYS H 1 14 LYS HA 2.810 . 3.830 2.913 2.880 2.945 . 0 0 "[ . 1 . 2]" 1
137 1 14 LYS H 1 14 LYS QB 2.770 . 3.750 2.494 2.140 2.723 . 0 0 "[ . 1 . 2]" 1
138 1 14 LYS H 1 14 LYS QG 2.850 . 3.900 2.556 1.981 3.451 . 0 0 "[ . 1 . 2]" 1
139 1 14 LYS H 1 19 CYS HB2 3.480 . 5.160 4.101 3.721 4.396 . 0 0 "[ . 1 . 2]" 1
140 1 14 LYS HA 1 14 LYS QD 3.850 . 6.000 3.934 3.113 4.250 . 0 0 "[ . 1 . 2]" 1
141 1 14 LYS HA 1 14 LYS QG 2.910 . 4.120 2.478 2.173 2.678 . 0 0 "[ . 1 . 2]" 1
142 1 14 LYS HA 1 15 LYS H 2.490 . 3.180 2.287 2.164 2.732 . 0 0 "[ . 1 . 2]" 1
143 1 14 LYS QB 1 19 CYS HB2 2.380 . 3.060 2.115 2.011 2.245 . 0 0 "[ . 1 . 2]" 1
144 1 14 LYS QB 1 20 HIS H 3.730 . 5.670 5.054 5.004 5.069 . 0 0 "[ . 1 . 2]" 1
145 1 14 LYS QD 1 14 LYS QG 2.350 . 3.000 2.051 2.027 2.092 . 0 0 "[ . 1 . 2]" 1
146 1 14 LYS QD 1 19 CYS HB2 3.310 . 4.920 3.603 2.659 4.386 . 0 0 "[ . 1 . 2]" 1
147 1 14 LYS QG 1 19 CYS HB2 3.250 . 4.790 4.118 3.706 4.278 . 0 0 "[ . 1 . 2]" 1
148 1 15 LYS H 1 15 LYS HA 2.800 . 3.800 2.819 2.754 2.938 . 0 0 "[ . 1 . 2]" 1
149 1 15 LYS H 1 15 LYS QB 3.230 . 4.670 2.473 2.194 3.077 . 0 0 "[ . 1 . 2]" 1
150 1 15 LYS H 1 15 LYS QD 3.310 . 4.820 2.945 1.839 3.804 . 0 0 "[ . 1 . 2]" 1
151 1 15 LYS H 1 15 LYS QG 3.200 . 4.600 2.596 1.777 3.504 0.023 15 0 "[ . 1 . 2]" 1
152 1 15 LYS H 1 16 TYR H 3.900 . 6.000 4.609 4.499 4.640 . 0 0 "[ . 1 . 2]" 1
153 1 15 LYS H 1 18 GLN H 3.780 . 5.760 4.121 3.728 4.421 . 0 0 "[ . 1 . 2]" 1
154 1 15 LYS HA 1 15 LYS QD 3.230 . 4.750 3.620 2.037 4.233 . 0 0 "[ . 1 . 2]" 1
155 1 15 LYS HA 1 15 LYS QG 2.940 . 4.180 2.710 2.179 3.442 . 0 0 "[ . 1 . 2]" 1
156 1 15 LYS HA 1 16 TYR H 2.400 . 3.000 2.446 2.355 2.584 . 0 0 "[ . 1 . 2]" 1
157 1 15 LYS QB 1 15 LYS QE 2.860 . 4.020 2.711 1.916 3.200 . 0 0 "[ . 1 . 2]" 1
158 1 15 LYS QB 1 15 LYS QG 2.250 . 2.800 2.018 1.973 2.034 . 0 0 "[ . 1 . 2]" 1
159 1 15 LYS QB 1 16 TYR H 3.250 . 4.700 2.334 2.101 2.591 . 0 0 "[ . 1 . 2]" 1
160 1 15 LYS QG 1 16 TYR H 3.210 . 4.630 3.728 3.368 4.153 . 0 0 "[ . 1 . 2]" 1
161 1 16 TYR H 1 16 TYR HA 2.830 . 3.850 2.742 2.709 2.807 . 0 0 "[ . 1 . 2]" 1
162 1 16 TYR H 1 16 TYR HB2 2.540 . 3.270 2.107 2.074 2.156 . 0 0 "[ . 1 . 2]" 1
163 1 16 TYR H 1 16 TYR HB3 2.630 . 3.460 3.055 2.948 3.123 . 0 0 "[ . 1 . 2]" 1
164 1 16 TYR H 1 16 TYR QD 3.070 . 4.340 3.750 3.635 3.885 . 0 0 "[ . 1 . 2]" 1
165 1 16 TYR H 1 17 LYS H 2.910 . 4.020 3.119 2.957 3.220 . 0 0 "[ . 1 . 2]" 1
166 1 16 TYR H 1 18 GLN H 3.620 . 5.440 3.931 3.721 4.173 . 0 0 "[ . 1 . 2]" 1
167 1 16 TYR H 1 19 CYS H 3.900 . 6.000 5.058 4.709 5.224 . 0 0 "[ . 1 . 2]" 1
168 1 16 TYR HA 1 16 TYR HB2 2.300 . 2.900 2.701 2.664 2.729 . 0 0 "[ . 1 . 2]" 1
169 1 16 TYR HA 1 16 TYR HB3 2.500 . 3.290 2.959 2.943 2.979 . 0 0 "[ . 1 . 2]" 1
170 1 16 TYR HA 1 16 TYR QD 2.540 . 3.390 1.906 1.829 1.997 . 0 0 "[ . 1 . 2]" 1
171 1 16 TYR HA 1 17 LYS H 3.900 . 6.000 3.570 3.564 3.574 . 0 0 "[ . 1 . 2]" 1
172 1 16 TYR HA 1 21 GLY H 3.800 . 5.800 2.726 2.269 3.056 . 0 0 "[ . 1 . 2]" 1
173 1 16 TYR HB2 1 16 TYR QD 2.630 . 3.570 2.757 2.736 2.769 . 0 0 "[ . 1 . 2]" 1
174 1 16 TYR HB2 1 17 LYS H 3.200 . 4.600 3.194 3.118 3.379 . 0 0 "[ . 1 . 2]" 1
175 1 16 TYR HB3 1 16 TYR QD 2.610 . 3.530 2.326 2.301 2.353 . 0 0 "[ . 1 . 2]" 1
176 1 16 TYR HB3 1 17 LYS H 2.830 . 3.850 2.063 1.910 2.302 . 0 0 "[ . 1 . 2]" 1
177 1 16 TYR QD 1 17 LYS H 3.250 . 4.700 4.012 3.863 4.186 . 0 0 "[ . 1 . 2]" 1
178 1 16 TYR QD 1 20 HIS H 3.170 . 4.540 3.561 3.367 4.001 . 0 0 "[ . 1 . 2]" 1
179 1 16 TYR QD 1 21 GLY H 2.940 . 4.080 3.052 2.824 3.647 . 0 0 "[ . 1 . 2]" 1
180 1 16 TYR QD 1 21 GLY HA2 3.580 . 5.460 3.125 2.330 4.189 . 0 0 "[ . 1 . 2]" 1
181 1 16 TYR QD 1 21 GLY HA3 3.720 . 5.740 3.215 2.380 3.818 . 0 0 "[ . 1 . 2]" 1
182 1 16 TYR QE 1 20 HIS H 3.560 . 5.320 4.708 4.562 4.761 . 0 0 "[ . 1 . 2]" 1
183 1 16 TYR QE 1 20 HIS QB 3.040 . 4.380 2.533 2.206 3.094 . 0 0 "[ . 1 . 2]" 1
184 1 16 TYR QE 1 21 GLY H 3.570 . 5.340 3.830 3.315 4.603 . 0 0 "[ . 1 . 2]" 1
185 1 16 TYR QE 1 21 GLY HA2 3.310 . 4.910 3.375 2.957 4.084 . 0 0 "[ . 1 . 2]" 1
186 1 16 TYR QE 1 21 GLY HA3 3.630 . 5.560 4.300 3.755 4.839 . 0 0 "[ . 1 . 2]" 1
187 1 17 LYS H 1 17 LYS HA 2.790 . 3.780 2.770 2.739 2.828 . 0 0 "[ . 1 . 2]" 1
188 1 17 LYS H 1 17 LYS QB 2.900 . 4.000 2.533 2.353 2.682 . 0 0 "[ . 1 . 2]" 1
189 1 17 LYS H 1 17 LYS QD 3.860 . 5.920 3.703 1.875 4.223 . 0 0 "[ . 1 . 2]" 1
190 1 17 LYS H 1 17 LYS QG 3.020 . 4.250 2.267 1.941 3.240 . 0 0 "[ . 1 . 2]" 1
191 1 17 LYS H 1 18 GLN H 2.810 . 3.810 2.754 2.653 2.840 . 0 0 "[ . 1 . 2]" 1
192 1 17 LYS H 1 19 CYS H 3.900 . 6.000 4.192 4.068 4.306 . 0 0 "[ . 1 . 2]" 1
193 1 17 LYS HA 1 17 LYS QB 2.430 . 3.160 2.175 2.168 2.181 . 0 0 "[ . 1 . 2]" 1
194 1 17 LYS HA 1 18 GLN H 3.010 . 4.220 3.459 3.368 3.513 . 0 0 "[ . 1 . 2]" 1
195 1 17 LYS HA 1 19 CYS H 3.310 . 4.830 3.724 3.597 4.154 . 0 0 "[ . 1 . 2]" 1
196 1 17 LYS QD 1 18 GLN H 3.360 . 4.920 3.802 2.532 4.396 . 0 0 "[ . 1 . 2]" 1
197 1 17 LYS QD 1 18 GLN QG 3.850 . 6.000 3.030 1.805 4.764 . 0 0 "[ . 1 . 2]" 1
198 1 17 LYS QE 1 17 LYS QG 3.330 . 4.960 2.203 1.978 2.809 . 0 0 "[ . 1 . 2]" 1
199 1 17 LYS QG 1 18 GLN H 3.150 . 4.500 2.274 1.986 3.091 . 0 0 "[ . 1 . 2]" 1
200 1 17 LYS QG 1 18 GLN QG 3.160 . 4.620 2.571 1.922 3.673 . 0 0 "[ . 1 . 2]" 1
201 1 18 GLN H 1 18 GLN HA 2.810 . 3.820 2.916 2.903 2.930 . 0 0 "[ . 1 . 2]" 1
202 1 18 GLN H 1 18 GLN QB 2.870 . 3.940 2.445 2.136 2.620 . 0 0 "[ . 1 . 2]" 1
203 1 18 GLN H 1 18 GLN QG 3.130 . 4.460 2.675 2.068 3.853 . 0 0 "[ . 1 . 2]" 1
204 1 18 GLN H 1 19 CYS H 2.390 . 2.980 2.510 2.147 2.652 . 0 0 "[ . 1 . 2]" 1
205 1 18 GLN H 1 19 CYS HA 3.740 . 5.680 5.058 4.871 5.130 . 0 0 "[ . 1 . 2]" 1
206 1 18 GLN HA 1 19 CYS H 3.000 . 4.200 3.235 3.147 3.447 . 0 0 "[ . 1 . 2]" 1
207 1 18 GLN QB 1 19 CYS HB2 2.780 . 3.860 3.498 3.473 3.531 . 0 0 "[ . 1 . 2]" 1
208 1 19 CYS H 1 19 CYS HA 2.810 . 3.830 2.907 2.898 2.945 . 0 0 "[ . 1 . 2]" 1
209 1 19 CYS H 1 19 CYS HB2 2.810 . 3.830 3.023 2.705 3.168 . 0 0 "[ . 1 . 2]" 1
210 1 19 CYS H 1 19 CYS HB3 2.770 . 3.750 3.101 2.871 3.147 . 0 0 "[ . 1 . 2]" 1
211 1 19 CYS H 1 20 HIS H 2.980 . 4.170 2.719 2.543 3.729 . 0 0 "[ . 1 . 2]" 1
212 1 19 CYS H 1 22 ARG H 3.650 . 5.500 3.886 2.855 5.528 0.028 11 0 "[ . 1 . 2]" 1
213 1 19 CYS HA 1 19 CYS HB2 2.310 . 2.910 2.626 2.545 2.644 . 0 0 "[ . 1 . 2]" 1
214 1 19 CYS HA 1 20 HIS H 2.890 . 3.970 3.549 3.330 3.579 . 0 0 "[ . 1 . 2]" 1
215 1 19 CYS HB2 1 20 HIS H 2.560 . 3.320 3.292 3.270 3.318 . 0 0 "[ . 1 . 2]" 1
216 1 19 CYS HB3 1 20 HIS H 2.280 . 2.760 1.910 1.793 1.968 0.007 13 0 "[ . 1 . 2]" 1
217 1 20 HIS H 1 20 HIS HA 2.830 . 3.870 2.910 2.754 2.949 . 0 0 "[ . 1 . 2]" 1
218 1 20 HIS H 1 20 HIS QB 2.600 . 3.400 2.292 2.204 2.533 . 0 0 "[ . 1 . 2]" 1
219 1 20 HIS H 1 20 HIS HD2 3.500 . 5.200 4.127 2.960 5.245 0.045 13 0 "[ . 1 . 2]" 1
220 1 20 HIS H 1 21 GLY H 2.520 . 3.240 2.556 1.985 2.997 . 0 0 "[ . 1 . 2]" 1
221 1 20 HIS H 1 22 ARG H 3.690 . 5.580 4.264 3.546 5.514 . 0 0 "[ . 1 . 2]" 1
222 1 20 HIS HA 1 20 HIS QB 2.400 . 3.110 2.462 2.374 2.492 . 0 0 "[ . 1 . 2]" 1
223 1 20 HIS HA 1 20 HIS HD2 2.820 . 3.940 2.422 2.069 3.947 0.007 13 0 "[ . 1 . 2]" 1
224 1 20 HIS HA 1 22 ARG H 3.640 . 5.480 4.022 3.400 4.568 . 0 0 "[ . 1 . 2]" 1
225 1 20 HIS QB 1 20 HIS HD2 2.660 . 3.620 3.166 2.616 3.255 . 0 0 "[ . 1 . 2]" 1
226 1 20 HIS QB 1 21 GLY H 3.800 . 5.800 2.436 1.979 3.433 . 0 0 "[ . 1 . 2]" 1
227 1 20 HIS QB 1 22 ARG H 3.560 . 5.320 4.500 4.170 4.744 . 0 0 "[ . 1 . 2]" 1
228 1 21 GLY H 1 21 GLY HA2 2.880 . 3.960 2.630 2.294 2.793 . 0 0 "[ . 1 . 2]" 1
229 1 21 GLY H 1 22 ARG H 2.920 . 4.040 3.163 2.726 4.076 0.036 15 0 "[ . 1 . 2]" 1
230 1 21 GLY HA2 1 22 ARG H 2.940 . 4.090 3.493 3.469 3.519 . 0 0 "[ . 1 . 2]" 1
231 1 21 GLY HA3 1 22 ARG H 3.020 . 4.250 2.807 2.301 3.032 . 0 0 "[ . 1 . 2]" 1
232 1 21 GLY HA3 1 22 ARG QB 3.850 . 6.000 4.457 3.980 4.928 . 0 0 "[ . 1 . 2]" 1
233 1 22 ARG H 1 22 ARG HA 2.790 . 3.790 2.720 2.273 2.948 . 0 0 "[ . 1 . 2]" 1
234 1 22 ARG H 1 22 ARG QB 2.790 . 3.790 2.486 2.055 3.195 . 0 0 "[ . 1 . 2]" 1
235 1 22 ARG H 1 22 ARG QG 3.110 . 4.420 3.366 1.950 3.822 . 0 0 "[ . 1 . 2]" 1
236 1 22 ARG HA 1 22 ARG QD 3.850 . 6.000 3.519 2.262 4.495 . 0 0 "[ . 1 . 2]" 1
237 1 22 ARG HA 1 22 ARG QG 3.470 . 5.240 2.294 2.010 3.341 . 0 0 "[ . 1 . 2]" 1
238 1 22 ARG QB 1 22 ARG QD 3.150 . 4.590 2.162 1.915 2.480 . 0 0 "[ . 1 . 2]" 1
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