NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
619992 |
5lm0   |
34027 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5lm0
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 146
_Distance_constraint_stats_list.Viol_count 165
_Distance_constraint_stats_list.Viol_total 139.672
_Distance_constraint_stats_list.Viol_max 0.912
_Distance_constraint_stats_list.Viol_rms 0.0696
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0096
_Distance_constraint_stats_list.Viol_average_violations_only 0.0846
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 3 ASP 0.005 0.003 6 0 "[ . 1]"
1 4 ARG 0.000 0.000 . 0 "[ . 1]"
1 5 CYS 1.000 0.108 9 0 "[ . 1]"
1 6 TYR 8.489 0.912 10 10 [********-+]
1 7 ARG 0.017 0.005 5 0 "[ . 1]"
1 8 MET 0.000 0.000 . 0 "[ . 1]"
1 9 CYS 1.459 0.142 1 0 "[ . 1]"
1 10 GLN 0.000 0.000 . 0 "[ . 1]"
1 11 ARG 0.000 0.000 . 0 "[ . 1]"
1 12 TYR 0.070 0.020 4 0 "[ . 1]"
1 13 HIS 0.000 0.000 . 0 "[ . 1]"
1 14 ASP 0.369 0.042 4 0 "[ . 1]"
1 15 ARG 0.286 0.030 7 0 "[ . 1]"
1 16 ARG 0.000 0.000 . 0 "[ . 1]"
1 17 GLU 1.212 0.107 10 0 "[ . 1]"
1 18 LYS 1.020 0.107 10 0 "[ . 1]"
1 19 LYS 0.294 0.065 10 0 "[ . 1]"
1 20 GLN 0.152 0.048 9 0 "[ . 1]"
1 21 CYS 9.542 0.912 10 10 [********-+]
1 22 LYS 1.659 0.176 1 0 "[ . 1]"
1 23 GLU 0.026 0.012 6 0 "[ . 1]"
1 24 GLY 0.000 0.000 . 0 "[ . 1]"
1 25 CYS 1.814 0.176 1 0 "[ . 1]"
1 26 ARG 0.005 0.005 10 0 "[ . 1]"
1 27 TYR 0.000 0.000 . 0 "[ . 1]"
1 28 GLY 0.000 0.000 . 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 ASP H 1 6 TYR QB . . 5.030 3.818 2.352 5.033 0.003 6 0 "[ . 1]" 1
2 1 3 ASP HA 1 4 ARG H . . 3.760 2.618 2.140 3.540 . 0 0 "[ . 1]" 1
3 1 3 ASP HA 1 6 TYR H . . 4.780 4.305 3.350 4.782 0.002 5 0 "[ . 1]" 1
4 1 3 ASP HA 1 7 ARG H . . 5.500 4.944 3.868 5.494 . 0 0 "[ . 1]" 1
5 1 4 ARG HA 1 5 CYS H . . 3.940 3.540 3.515 3.570 . 0 0 "[ . 1]" 1
6 1 5 CYS CB 1 25 CYS SG . . 3.000 3.002 2.994 3.030 0.030 4 0 "[ . 1]" 1
7 1 5 CYS H 1 6 TYR H . . 3.200 2.791 2.613 3.079 . 0 0 "[ . 1]" 1
8 1 5 CYS HA 1 6 TYR H . . 4.340 3.547 3.513 3.570 . 0 0 "[ . 1]" 1
9 1 5 CYS HA 1 7 ARG H . . 5.500 4.217 4.073 4.369 . 0 0 "[ . 1]" 1
10 1 5 CYS HA 1 8 MET H . . 4.590 3.626 3.513 3.745 . 0 0 "[ . 1]" 1
11 1 5 CYS HA 1 8 MET QB . . 3.680 3.469 3.241 3.680 . 0 0 "[ . 1]" 1
12 1 5 CYS HA 1 9 CYS H . . 5.260 5.266 5.235 5.275 0.015 9 0 "[ . 1]" 1
13 1 5 CYS SG 1 25 CYS CB . . 3.000 3.034 2.996 3.107 0.107 1 0 "[ . 1]" 1
14 1 5 CYS SG 1 25 CYS SG . . 2.000 2.050 1.989 2.108 0.108 9 0 "[ . 1]" 1
15 1 6 TYR H 1 7 ARG H . . 3.520 2.721 2.612 2.745 . 0 0 "[ . 1]" 1
16 1 6 TYR HA 1 6 TYR QD . . 3.390 2.347 2.273 2.483 . 0 0 "[ . 1]" 1
17 1 6 TYR HA 1 7 ARG H . . 4.430 3.512 3.509 3.519 . 0 0 "[ . 1]" 1
18 1 6 TYR HA 1 9 CYS H . . 4.390 3.274 3.240 3.312 . 0 0 "[ . 1]" 1
19 1 6 TYR QB 1 6 TYR QD . . 2.900 2.167 2.147 2.186 . 0 0 "[ . 1]" 1
20 1 6 TYR QB 1 22 LYS HA . . 3.600 3.627 3.623 3.630 0.030 6 0 "[ . 1]" 1
21 1 6 TYR QD 1 7 ARG QG . . 3.960 3.888 3.468 3.965 0.005 5 0 "[ . 1]" 1
22 1 6 TYR QD 1 9 CYS QB . . 3.840 2.666 2.440 3.081 . 0 0 "[ . 1]" 1
23 1 6 TYR QD 1 21 CYS QB . . 4.100 4.917 4.836 5.012 0.912 10 10 [********-+] 1
24 1 6 TYR QD 1 22 LYS HA . . 4.530 2.872 2.551 2.987 . 0 0 "[ . 1]" 1
25 1 6 TYR QD 1 22 LYS QB . . 4.200 2.377 1.965 2.747 . 0 0 "[ . 1]" 1
26 1 6 TYR QD 1 22 LYS QG . . 4.080 3.847 3.509 4.099 0.019 9 0 "[ . 1]" 1
27 1 6 TYR QE 1 9 CYS QB . . 3.770 3.127 2.963 3.417 . 0 0 "[ . 1]" 1
28 1 6 TYR QE 1 22 LYS HA . . 4.730 4.661 4.355 4.731 0.001 1 0 "[ . 1]" 1
29 1 6 TYR QE 1 22 LYS QB . . 3.760 2.790 2.233 3.075 . 0 0 "[ . 1]" 1
30 1 6 TYR QE 1 22 LYS QG . . 4.610 4.103 3.789 4.425 . 0 0 "[ . 1]" 1
31 1 7 ARG H 1 8 MET H . . 3.440 2.748 2.734 2.755 . 0 0 "[ . 1]" 1
32 1 7 ARG HA 1 8 MET H . . 4.290 3.516 3.512 3.520 . 0 0 "[ . 1]" 1
33 1 8 MET H 1 9 CYS H . . 3.320 2.597 2.573 2.602 . 0 0 "[ . 1]" 1
34 1 8 MET HA 1 9 CYS H . . 4.190 3.497 3.492 3.500 . 0 0 "[ . 1]" 1
35 1 8 MET HA 1 10 GLN H . . 4.890 3.984 3.899 4.159 . 0 0 "[ . 1]" 1
36 1 8 MET HA 1 11 ARG H . . 5.040 3.783 3.689 3.830 . 0 0 "[ . 1]" 1
37 1 9 CYS CB 1 21 CYS SG . . 3.000 3.120 3.110 3.142 0.142 1 0 "[ . 1]" 1
38 1 9 CYS H 1 9 CYS QB . . 3.410 2.583 2.580 2.589 . 0 0 "[ . 1]" 1
39 1 9 CYS H 1 10 GLN H . . 3.490 2.603 2.597 2.614 . 0 0 "[ . 1]" 1
40 1 9 CYS HA 1 10 GLN H . . 4.220 3.483 3.471 3.511 . 0 0 "[ . 1]" 1
41 1 9 CYS HA 1 11 ARG H . . 4.620 3.679 3.650 3.728 . 0 0 "[ . 1]" 1
42 1 9 CYS HA 1 12 TYR H . . 4.800 3.498 3.452 3.556 . 0 0 "[ . 1]" 1
43 1 9 CYS HA 1 12 TYR QE . . 3.940 3.212 2.655 3.943 0.003 7 0 "[ . 1]" 1
44 1 9 CYS QB 1 10 GLN H . . 4.450 2.815 2.694 2.868 . 0 0 "[ . 1]" 1
45 1 9 CYS QB 1 12 TYR QD . . 3.950 3.258 3.107 3.407 . 0 0 "[ . 1]" 1
46 1 9 CYS QB 1 18 LYS HA . . 3.440 2.491 2.030 2.995 . 0 0 "[ . 1]" 1
47 1 9 CYS QB 1 18 LYS QG . . 3.670 2.523 1.941 3.513 . 0 0 "[ . 1]" 1
48 1 9 CYS QB 1 22 LYS H . . 4.790 3.563 3.390 3.704 . 0 0 "[ . 1]" 1
49 1 9 CYS SG 1 21 CYS CB . . 3.000 2.974 2.967 2.982 . 0 0 "[ . 1]" 1
50 1 9 CYS SG 1 21 CYS SG . . 2.000 2.016 1.991 2.050 0.050 9 0 "[ . 1]" 1
51 1 10 GLN H 1 11 ARG H . . 3.500 2.723 2.712 2.727 . 0 0 "[ . 1]" 1
52 1 11 ARG H 1 12 TYR H . . 3.270 2.604 2.603 2.607 . 0 0 "[ . 1]" 1
53 1 11 ARG HA 1 12 TYR H . . 3.720 3.461 3.455 3.468 . 0 0 "[ . 1]" 1
54 1 11 ARG QD 1 12 TYR QE . . 4.000 3.281 2.968 3.802 . 0 0 "[ . 1]" 1
55 1 11 ARG HG2 1 12 TYR QE . . 4.810 3.796 3.441 4.655 . 0 0 "[ . 1]" 1
56 1 11 ARG HG3 1 12 TYR QE . . 5.230 4.326 3.602 5.225 . 0 0 "[ . 1]" 1
57 1 12 TYR H 1 12 TYR HB2 . . 3.100 2.431 2.282 2.637 . 0 0 "[ . 1]" 1
58 1 12 TYR H 1 12 TYR HB3 . . 3.740 3.601 3.557 3.633 . 0 0 "[ . 1]" 1
59 1 12 TYR HA 1 13 HIS H . . 2.400 2.153 2.138 2.179 . 0 0 "[ . 1]" 1
60 1 12 TYR HA 1 14 ASP H . . 4.490 3.731 3.644 3.840 . 0 0 "[ . 1]" 1
61 1 12 TYR HB2 1 18 LYS H . . 4.720 3.910 3.619 4.117 . 0 0 "[ . 1]" 1
62 1 12 TYR HB2 1 18 LYS QG . . 3.660 2.929 2.096 3.667 0.007 2 0 "[ . 1]" 1
63 1 12 TYR HB3 1 12 TYR QD . . 3.100 2.629 2.509 2.761 . 0 0 "[ . 1]" 1
64 1 12 TYR HB3 1 14 ASP H . . 4.040 3.143 3.080 3.208 . 0 0 "[ . 1]" 1
65 1 12 TYR HB3 1 17 GLU H . . 5.500 4.617 4.331 4.896 . 0 0 "[ . 1]" 1
66 1 12 TYR HB3 1 17 GLU HB2 . . 3.360 2.687 2.310 3.245 . 0 0 "[ . 1]" 1
67 1 12 TYR HB3 1 18 LYS H . . 4.590 3.812 3.461 4.503 . 0 0 "[ . 1]" 1
68 1 12 TYR QD 1 17 GLU HB2 . . 3.740 3.722 3.653 3.760 0.020 4 0 "[ . 1]" 1
69 1 12 TYR QD 1 17 GLU HB3 . . 3.600 3.136 2.393 3.601 0.001 10 0 "[ . 1]" 1
70 1 12 TYR QD 1 18 LYS HA . . 3.800 3.243 2.657 3.545 . 0 0 "[ . 1]" 1
71 1 12 TYR QD 1 21 CYS QB . . 3.720 3.018 2.692 3.261 . 0 0 "[ . 1]" 1
72 1 12 TYR QE 1 21 CYS QB . . 3.690 2.923 2.232 3.304 . 0 0 "[ . 1]" 1
73 1 13 HIS HA 1 14 ASP H . . 4.060 3.478 3.462 3.491 . 0 0 "[ . 1]" 1
74 1 14 ASP H 1 14 ASP HB2 . . 3.210 2.094 2.092 2.096 . 0 0 "[ . 1]" 1
75 1 14 ASP H 1 14 ASP HB3 . . 3.240 3.263 3.249 3.282 0.042 4 0 "[ . 1]" 1
76 1 14 ASP H 1 15 ARG H . . 4.580 4.416 4.344 4.479 . 0 0 "[ . 1]" 1
77 1 14 ASP HA 1 15 ARG H . . 2.400 2.146 2.139 2.160 . 0 0 "[ . 1]" 1
78 1 14 ASP HA 1 16 ARG H . . 4.670 3.712 3.623 3.785 . 0 0 "[ . 1]" 1
79 1 14 ASP HA 1 17 GLU H . . 5.500 4.341 4.239 4.395 . 0 0 "[ . 1]" 1
80 1 14 ASP HB2 1 17 GLU H . . 3.950 3.673 3.609 3.742 . 0 0 "[ . 1]" 1
81 1 14 ASP HB2 1 17 GLU HB2 . . 2.930 2.942 2.935 2.953 0.023 4 0 "[ . 1]" 1
82 1 14 ASP HB2 1 17 GLU QG . . 3.150 3.069 2.592 3.154 0.004 7 0 "[ . 1]" 1
83 1 14 ASP HB3 1 17 GLU H . . 4.750 2.148 2.086 2.225 . 0 0 "[ . 1]" 1
84 1 14 ASP HB3 1 17 GLU HB2 . . 3.010 2.558 2.354 2.749 . 0 0 "[ . 1]" 1
85 1 15 ARG H 1 15 ARG HA . . 2.730 2.759 2.757 2.760 0.030 7 0 "[ . 1]" 1
86 1 15 ARG H 1 16 ARG H . . 2.960 2.779 2.774 2.789 . 0 0 "[ . 1]" 1
87 1 15 ARG HA 1 16 ARG H . . 4.260 3.509 3.505 3.515 . 0 0 "[ . 1]" 1
88 1 15 ARG HA 1 18 LYS H . . 4.160 3.363 3.319 3.438 . 0 0 "[ . 1]" 1
89 1 16 ARG H 1 17 GLU H . . 3.250 2.652 2.621 2.684 . 0 0 "[ . 1]" 1
90 1 16 ARG HA 1 17 GLU H . . 4.120 3.534 3.515 3.549 . 0 0 "[ . 1]" 1
91 1 16 ARG HA 1 18 LYS H . . 5.460 4.422 4.292 4.530 . 0 0 "[ . 1]" 1
92 1 16 ARG HA 1 19 LYS H . . 4.030 3.815 3.567 4.029 . 0 0 "[ . 1]" 1
93 1 17 GLU H 1 17 GLU HB2 . . 3.220 2.281 2.179 2.348 . 0 0 "[ . 1]" 1
94 1 17 GLU H 1 17 GLU HB3 . . 4.000 3.544 3.484 3.573 . 0 0 "[ . 1]" 1
95 1 17 GLU H 1 17 GLU QG . . 3.520 2.703 2.463 2.913 . 0 0 "[ . 1]" 1
96 1 17 GLU H 1 18 LYS H . . 3.290 2.497 2.475 2.597 . 0 0 "[ . 1]" 1
97 1 17 GLU HA 1 18 LYS H . . 3.410 3.511 3.506 3.517 0.107 10 0 "[ . 1]" 1
98 1 17 GLU HA 1 20 GLN H . . 4.230 3.738 3.575 3.926 . 0 0 "[ . 1]" 1
99 1 17 GLU HB2 1 18 LYS H . . 3.820 2.838 2.766 2.939 . 0 0 "[ . 1]" 1
100 1 17 GLU HB3 1 18 LYS H . . 4.340 3.558 3.426 3.651 . 0 0 "[ . 1]" 1
101 1 18 LYS H 1 19 LYS H . . 3.430 2.705 2.628 2.822 . 0 0 "[ . 1]" 1
102 1 18 LYS HA 1 19 LYS H . . 3.980 3.551 3.527 3.570 . 0 0 "[ . 1]" 1
103 1 18 LYS HA 1 21 CYS H . . 4.000 3.565 3.234 3.842 . 0 0 "[ . 1]" 1
104 1 18 LYS HA 1 21 CYS QB . . 3.290 2.664 2.560 2.772 . 0 0 "[ . 1]" 1
105 1 19 LYS H 1 20 GLN H . . 3.330 2.825 2.744 2.895 . 0 0 "[ . 1]" 1
106 1 19 LYS HA 1 20 GLN H . . 4.250 3.550 3.512 3.571 . 0 0 "[ . 1]" 1
107 1 19 LYS HA 1 21 CYS H . . 5.500 4.477 4.356 4.583 . 0 0 "[ . 1]" 1
108 1 19 LYS HA 1 22 LYS H . . 3.590 3.540 3.444 3.655 0.065 10 0 "[ . 1]" 1
109 1 19 LYS HA 1 22 LYS HG2 . . 4.180 3.544 1.994 4.208 0.028 1 0 "[ . 1]" 1
110 1 19 LYS HA 1 23 GLU H . . 5.170 3.895 3.606 4.191 . 0 0 "[ . 1]" 1
111 1 19 LYS HB3 1 20 GLN H . . 3.280 2.436 2.203 2.795 . 0 0 "[ . 1]" 1
112 1 19 LYS HD3 1 20 GLN H . . 5.500 4.512 3.454 5.446 . 0 0 "[ . 1]" 1
113 1 19 LYS QE 1 23 GLU QB . . 3.890 3.361 2.443 3.891 0.001 10 0 "[ . 1]" 1
114 1 19 LYS HG2 1 20 GLN H . . 5.330 4.279 3.342 4.900 . 0 0 "[ . 1]" 1
115 1 19 LYS HG3 1 20 GLN H . . 5.500 4.541 3.277 5.254 . 0 0 "[ . 1]" 1
116 1 20 GLN HA 1 21 CYS H . . 4.180 3.539 3.518 3.550 . 0 0 "[ . 1]" 1
117 1 20 GLN HA 1 22 LYS H . . 4.530 4.515 4.429 4.578 0.048 9 0 "[ . 1]" 1
118 1 21 CYS H 1 21 CYS QB . . 3.200 2.232 2.227 2.235 . 0 0 "[ . 1]" 1
119 1 21 CYS H 1 22 LYS H . . 3.050 2.652 2.625 2.680 . 0 0 "[ . 1]" 1
120 1 21 CYS HA 1 22 LYS H . . 3.810 3.539 3.527 3.550 . 0 0 "[ . 1]" 1
121 1 21 CYS HA 1 23 GLU H . . 5.500 4.913 4.329 5.435 . 0 0 "[ . 1]" 1
122 1 21 CYS HA 1 24 GLY H . . 4.630 3.782 3.595 4.100 . 0 0 "[ . 1]" 1
123 1 21 CYS HA 1 25 CYS H . . 5.460 4.413 3.857 5.370 . 0 0 "[ . 1]" 1
124 1 21 CYS QB 1 22 LYS H . . 3.020 2.587 2.504 2.663 . 0 0 "[ . 1]" 1
125 1 22 LYS H 1 22 LYS HA . . 3.110 2.812 2.781 2.826 . 0 0 "[ . 1]" 1
126 1 22 LYS H 1 23 GLU H . . 3.030 2.859 2.601 3.042 0.012 6 0 "[ . 1]" 1
127 1 22 LYS HA 1 23 GLU H . . 4.180 3.552 3.512 3.572 . 0 0 "[ . 1]" 1
128 1 22 LYS HA 1 25 CYS QB . . 3.170 3.171 2.605 3.346 0.176 1 0 "[ . 1]" 1
129 1 23 GLU H 1 24 GLY H . . 3.260 2.728 2.644 2.796 . 0 0 "[ . 1]" 1
130 1 23 GLU QG 1 26 ARG HG2 . . 4.030 3.740 2.994 4.035 0.005 10 0 "[ . 1]" 1
131 1 24 GLY H 1 25 CYS H . . 3.290 2.755 2.534 2.814 . 0 0 "[ . 1]" 1
132 1 24 GLY QA 1 25 CYS H . . 3.690 2.773 2.741 2.782 . 0 0 "[ . 1]" 1
133 1 24 GLY QA 1 26 ARG H . . 4.560 4.077 3.946 4.217 . 0 0 "[ . 1]" 1
134 1 25 CYS H 1 25 CYS QB . . 3.340 2.223 2.065 2.372 . 0 0 "[ . 1]" 1
135 1 25 CYS H 1 26 ARG H . . 3.750 2.606 2.481 2.697 . 0 0 "[ . 1]" 1
136 1 25 CYS HA 1 26 ARG H . . 3.680 3.530 3.513 3.554 . 0 0 "[ . 1]" 1
137 1 25 CYS QB 1 26 ARG H . . 4.150 2.643 2.465 2.748 . 0 0 "[ . 1]" 1
138 1 26 ARG HA 1 27 TYR H . . 3.640 2.660 2.140 3.570 . 0 0 "[ . 1]" 1
139 1 27 TYR H 1 27 TYR HB2 . . 3.770 2.661 2.229 3.657 . 0 0 "[ . 1]" 1
140 1 27 TYR H 1 28 GLY H . . 4.200 3.188 2.482 4.124 . 0 0 "[ . 1]" 1
141 1 27 TYR HA 1 27 TYR QD . . 3.730 2.547 2.251 3.111 . 0 0 "[ . 1]" 1
142 1 27 TYR HA 1 28 GLY H . . 4.430 2.871 2.147 3.573 . 0 0 "[ . 1]" 1
143 1 27 TYR HB2 1 27 TYR QD . . 3.320 2.358 2.277 2.672 . 0 0 "[ . 1]" 1
144 1 27 TYR HB2 1 28 GLY H . . 5.240 3.568 2.089 4.575 . 0 0 "[ . 1]" 1
145 1 27 TYR HB3 1 27 TYR QD . . 3.460 2.541 2.279 2.712 . 0 0 "[ . 1]" 1
146 1 27 TYR HB3 1 28 GLY H . . 5.390 3.644 2.661 4.504 . 0 0 "[ . 1]" 1
stop_
save_
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