NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
592695 |
2mso   |
25128 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mso
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 151
_Distance_constraint_stats_list.Viol_count 237
_Distance_constraint_stats_list.Viol_total 1331.281
_Distance_constraint_stats_list.Viol_max 1.125
_Distance_constraint_stats_list.Viol_rms 0.1269
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0220
_Distance_constraint_stats_list.Viol_average_violations_only 0.2809
_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 12.572 0.902 5 15 "[****+-** 1* **** **]"
1 2 CYS 0.037 0.017 4 0 "[ . 1 . 2]"
1 3 ASN 0.016 0.012 5 0 "[ . 1 . 2]"
1 4 ASN 0.707 0.533 2 1 "[ + . 1 . 2]"
1 5 SER 0.037 0.016 7 0 "[ . 1 . 2]"
1 6 CYS 0.044 0.016 7 0 "[ . 1 . 2]"
1 7 GLN 0.026 0.010 20 0 "[ . 1 . 2]"
1 8 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 HIS 0.002 0.002 13 0 "[ . 1 . 2]"
1 10 SER 0.026 0.010 20 0 "[ . 1 . 2]"
1 11 ASP 0.004 0.004 8 0 "[ . 1 . 2]"
1 12 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ALA 0.944 0.143 7 0 "[ . 1 . 2]"
1 14 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 CYS 13.888 0.995 14 15 "[*** *** -1* *+.*****]"
1 17 ILE 1.649 0.110 8 0 "[ . 1 . 2]"
1 18 CYS 1.323 0.110 8 0 "[ . 1 . 2]"
1 19 THR 0.135 0.049 8 0 "[ . 1 . 2]"
1 20 PHE 0.131 0.099 8 0 "[ . 1 . 2]"
1 21 ARG 0.056 0.041 14 0 "[ . 1 . 2]"
1 22 GLY 0.026 0.018 8 0 "[ . 1 . 2]"
1 23 CYS 0.740 0.533 2 1 "[ + . 1 . 2]"
1 24 GLY 0.025 0.017 4 0 "[ . 1 . 2]"
1 25 ALA 35.772 1.125 19 20 [********-*********+*]
1 26 VAL 13.394 0.643 8 18 "[*******+**** *-*** *]"
1 27 ASN 31.356 1.125 19 20 [**************-***+*]
1 28 GLY 0.476 0.038 5 0 "[ . 1 . 2]"
1 29 LEU 15.641 0.902 5 15 "[****+-** 1* **** **]"
1 30 PRO 0.028 0.018 4 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 H1 1 1 SER HB3 . . 3.720 2.603 2.226 2.980 . 0 0 "[ . 1 . 2]" 1
2 1 1 SER H1 1 2 CYS H . . 3.910 2.798 2.409 3.180 . 0 0 "[ . 1 . 2]" 1
3 1 1 SER H1 1 29 LEU HB3 . . 5.500 3.308 2.815 3.928 . 0 0 "[ . 1 . 2]" 1
4 1 1 SER H1 1 29 LEU HG . . 4.670 4.927 3.071 5.572 0.902 5 15 "[****+-** 1* **** **]" 1
5 1 1 SER H1 1 30 PRO HA . . 3.510 2.951 2.714 3.211 . 0 0 "[ . 1 . 2]" 1
6 1 2 CYS H 1 3 ASN H . . 4.300 4.087 3.400 4.312 0.012 5 0 "[ . 1 . 2]" 1
7 1 2 CYS H 1 24 GLY QA . . 4.850 4.530 3.818 4.867 0.017 4 0 "[ . 1 . 2]" 1
8 1 2 CYS H 1 25 ALA H . . 5.500 4.096 3.441 4.585 . 0 0 "[ . 1 . 2]" 1
9 1 4 ASN H 1 4 ASN HB3 . . 3.910 3.386 2.494 3.912 0.002 20 0 "[ . 1 . 2]" 1
10 1 4 ASN H 1 23 CYS H . . 4.600 3.310 1.898 5.133 0.533 2 1 "[ + . 1 . 2]" 1
11 1 4 ASN HD21 1 5 SER H . . 4.990 4.119 3.298 4.999 0.009 4 0 "[ . 1 . 2]" 1
12 1 4 ASN HD21 1 6 CYS HB3 . . 5.500 3.894 3.194 5.512 0.012 4 0 "[ . 1 . 2]" 1
13 1 4 ASN HD21 1 12 CYS HA . . 4.490 3.736 2.931 4.490 . 0 0 "[ . 1 . 2]" 1
14 1 4 ASN HD22 1 12 CYS HA . . 4.620 2.504 1.954 3.865 . 0 0 "[ . 1 . 2]" 1
15 1 5 SER H 1 22 GLY QA . . 5.340 4.588 4.219 5.102 . 0 0 "[ . 1 . 2]" 1
16 1 5 SER HA 1 6 CYS H . . 3.130 2.335 2.137 3.146 0.016 7 0 "[ . 1 . 2]" 1
17 1 6 CYS H 1 7 GLN H . . 4.810 4.390 4.330 4.600 . 0 0 "[ . 1 . 2]" 1
18 1 6 CYS H 1 22 GLY QA . . 3.690 2.330 1.936 3.530 . 0 0 "[ . 1 . 2]" 1
19 1 6 CYS HA 1 7 GLN H . . 3.500 2.490 2.170 2.645 . 0 0 "[ . 1 . 2]" 1
20 1 6 CYS HA 1 11 ASP H . . 5.500 3.670 2.827 4.123 . 0 0 "[ . 1 . 2]" 1
21 1 6 CYS HA 1 11 ASP HB3 . . 5.500 5.110 4.762 5.504 0.004 8 0 "[ . 1 . 2]" 1
22 1 6 CYS HB3 1 7 GLN H . . 4.990 3.597 3.373 4.156 . 0 0 "[ . 1 . 2]" 1
23 1 6 CYS HB3 1 8 SER H . . 5.360 5.084 4.874 5.264 . 0 0 "[ . 1 . 2]" 1
24 1 6 CYS HB3 1 11 ASP H . . 5.500 2.348 1.950 2.611 . 0 0 "[ . 1 . 2]" 1
25 1 6 CYS HB3 1 11 ASP HB3 . . 5.110 3.664 3.370 3.861 . 0 0 "[ . 1 . 2]" 1
26 1 6 CYS HB3 1 12 CYS HA . . 5.500 4.606 4.332 4.934 . 0 0 "[ . 1 . 2]" 1
27 1 6 CYS HB3 1 18 CYS HB3 . . 5.500 4.555 4.446 4.655 . 0 0 "[ . 1 . 2]" 1
28 1 6 CYS HB3 1 23 CYS H . . 5.500 4.798 4.513 5.170 . 0 0 "[ . 1 . 2]" 1
29 1 7 GLN H 1 8 SER H . . 2.930 2.036 1.905 2.391 . 0 0 "[ . 1 . 2]" 1
30 1 7 GLN H 1 8 SER HA . . 5.100 4.496 4.373 4.776 . 0 0 "[ . 1 . 2]" 1
31 1 7 GLN H 1 10 SER HA . . 5.500 5.450 5.193 5.510 0.010 20 0 "[ . 1 . 2]" 1
32 1 7 GLN H 1 11 ASP H . . 5.500 4.045 3.511 4.498 . 0 0 "[ . 1 . 2]" 1
33 1 7 GLN HB3 1 8 SER H . . 3.930 3.310 2.412 3.878 . 0 0 "[ . 1 . 2]" 1
34 1 8 SER H 1 8 SER HB3 . . 4.030 3.419 2.700 3.913 . 0 0 "[ . 1 . 2]" 1
35 1 8 SER H 1 9 HIS H . . 4.050 3.141 2.959 3.529 . 0 0 "[ . 1 . 2]" 1
36 1 8 SER H 1 11 ASP H . . 5.090 4.786 4.543 5.089 . 0 0 "[ . 1 . 2]" 1
37 1 8 SER HA 1 9 HIS H . . 3.510 2.497 2.316 2.595 . 0 0 "[ . 1 . 2]" 1
38 1 8 SER HA 1 10 SER H . . 5.380 4.276 4.080 4.500 . 0 0 "[ . 1 . 2]" 1
39 1 9 HIS H 1 10 SER H . . 3.930 2.758 2.626 2.973 . 0 0 "[ . 1 . 2]" 1
40 1 9 HIS HA 1 18 CYS H . . 5.500 5.032 4.221 5.502 0.002 13 0 "[ . 1 . 2]" 1
41 1 10 SER H 1 11 ASP H . . 3.660 2.569 2.391 2.893 . 0 0 "[ . 1 . 2]" 1
42 1 12 CYS HA 1 13 ALA H . . 2.840 2.337 2.145 2.489 . 0 0 "[ . 1 . 2]" 1
43 1 12 CYS HA 1 13 ALA MB . . 4.570 3.843 3.756 3.988 . 0 0 "[ . 1 . 2]" 1
44 1 12 CYS HA 1 16 CYS HB3 . . 5.340 4.108 3.487 4.851 . 0 0 "[ . 1 . 2]" 1
45 1 12 CYS HB3 1 13 ALA H . . 4.240 2.674 2.305 3.358 . 0 0 "[ . 1 . 2]" 1
46 1 12 CYS HB3 1 16 CYS H . . 5.500 3.588 3.100 3.934 . 0 0 "[ . 1 . 2]" 1
47 1 12 CYS HB3 1 17 ILE HA . . 5.500 5.029 3.994 5.354 . 0 0 "[ . 1 . 2]" 1
48 1 13 ALA H 1 13 ALA MB . . 2.710 2.687 2.304 2.853 0.143 7 0 "[ . 1 . 2]" 1
49 1 13 ALA H 1 16 CYS HB3 . . 4.840 3.529 3.276 4.590 . 0 0 "[ . 1 . 2]" 1
50 1 13 ALA HA 1 14 SER H . . 2.590 2.435 2.397 2.519 . 0 0 "[ . 1 . 2]" 1
51 1 13 ALA MB 1 14 SER H . . 2.730 2.316 2.174 2.417 . 0 0 "[ . 1 . 2]" 1
52 1 13 ALA MB 1 16 CYS HB3 . . 5.500 5.499 5.380 5.520 0.020 20 0 "[ . 1 . 2]" 1
53 1 14 SER H 1 15 HIS H . . 4.760 2.780 2.738 2.896 . 0 0 "[ . 1 . 2]" 1
54 1 14 SER HA 1 15 HIS H . . 3.310 2.729 2.616 2.902 . 0 0 "[ . 1 . 2]" 1
55 1 15 HIS HA 1 15 HIS HE1 . . 4.790 4.651 4.454 4.789 . 0 0 "[ . 1 . 2]" 1
56 1 15 HIS HB3 1 16 CYS H . . 5.500 4.378 4.143 4.502 . 0 0 "[ . 1 . 2]" 1
57 1 16 CYS H 1 16 CYS HB3 . . 4.110 3.543 3.497 3.701 . 0 0 "[ . 1 . 2]" 1
58 1 16 CYS H 1 17 ILE H . . 5.500 4.393 4.243 4.628 . 0 0 "[ . 1 . 2]" 1
59 1 16 CYS HA 1 17 ILE H . . 3.160 2.172 2.139 2.256 . 0 0 "[ . 1 . 2]" 1
60 1 16 CYS HA 1 17 ILE HA . . 5.500 4.372 4.306 4.412 . 0 0 "[ . 1 . 2]" 1
61 1 16 CYS HA 1 17 ILE MG . . 5.500 4.256 3.465 5.473 . 0 0 "[ . 1 . 2]" 1
62 1 16 CYS HA 1 23 CYS HB3 . . 5.500 5.094 4.515 5.502 0.002 15 0 "[ . 1 . 2]" 1
63 1 16 CYS HA 1 25 ALA MB . . 4.510 5.199 4.534 5.505 0.995 14 15 "[*** *** -1* *+.*****]" 1
64 1 16 CYS HB3 1 17 ILE H . . 3.910 3.394 2.893 3.687 . 0 0 "[ . 1 . 2]" 1
65 1 16 CYS HB3 1 23 CYS HA . . 5.500 4.407 3.469 4.687 . 0 0 "[ . 1 . 2]" 1
66 1 16 CYS HB3 1 23 CYS HB3 . . 4.320 2.644 1.999 2.959 . 0 0 "[ . 1 . 2]" 1
67 1 16 CYS HB3 1 24 GLY H . . 4.290 3.081 2.466 4.294 0.004 4 0 "[ . 1 . 2]" 1
68 1 16 CYS HB3 1 25 ALA MB . . 5.500 5.114 4.577 5.410 . 0 0 "[ . 1 . 2]" 1
69 1 17 ILE H 1 17 ILE HB . . 3.860 2.829 2.231 3.607 . 0 0 "[ . 1 . 2]" 1
70 1 17 ILE H 1 17 ILE MD . . 4.140 3.579 1.932 4.173 0.033 8 0 "[ . 1 . 2]" 1
71 1 17 ILE H 1 17 ILE MG . . 3.770 2.593 1.940 3.764 . 0 0 "[ . 1 . 2]" 1
72 1 17 ILE H 1 23 CYS HA . . 5.500 5.300 3.967 5.504 0.004 1 0 "[ . 1 . 2]" 1
73 1 17 ILE H 1 24 GLY H . . 4.310 3.892 2.752 4.306 . 0 0 "[ . 1 . 2]" 1
74 1 17 ILE HA 1 17 ILE MD . . 3.520 2.548 1.954 3.583 0.063 11 0 "[ . 1 . 2]" 1
75 1 17 ILE HA 1 18 CYS H . . 2.900 2.261 2.147 2.534 . 0 0 "[ . 1 . 2]" 1
76 1 17 ILE HA 1 18 CYS HB3 . . 5.500 5.561 5.522 5.610 0.110 8 0 "[ . 1 . 2]" 1
77 1 17 ILE HB 1 17 ILE MD . . 3.550 2.674 2.172 3.231 . 0 0 "[ . 1 . 2]" 1
78 1 17 ILE HB 1 18 CYS H . . 4.240 3.645 2.280 4.249 0.009 15 0 "[ . 1 . 2]" 1
79 1 17 ILE MD 1 18 CYS H . . 3.980 2.835 1.916 4.068 0.088 15 0 "[ . 1 . 2]" 1
80 1 17 ILE MG 1 18 CYS H . . 4.660 3.279 1.985 4.039 . 0 0 "[ . 1 . 2]" 1
81 1 17 ILE MG 1 24 GLY H . . 5.500 3.877 2.506 5.215 . 0 0 "[ . 1 . 2]" 1
82 1 18 CYS H 1 18 CYS HB3 . . 3.760 3.631 3.538 3.761 0.001 8 0 "[ . 1 . 2]" 1
83 1 18 CYS H 1 19 THR H . . 5.500 4.206 3.879 4.462 . 0 0 "[ . 1 . 2]" 1
84 1 18 CYS HA 1 23 CYS H . . 5.500 4.308 4.127 4.501 . 0 0 "[ . 1 . 2]" 1
85 1 18 CYS HA 1 24 GLY H . . 5.110 4.071 3.415 4.445 . 0 0 "[ . 1 . 2]" 1
86 1 18 CYS HB3 1 23 CYS HA . . 5.150 4.429 3.928 4.820 . 0 0 "[ . 1 . 2]" 1
87 1 19 THR H 1 19 THR MG . . 3.790 3.291 2.726 3.839 0.049 8 0 "[ . 1 . 2]" 1
88 1 19 THR H 1 22 GLY H . . 4.410 3.701 3.443 4.369 . 0 0 "[ . 1 . 2]" 1
89 1 19 THR H 1 23 CYS HA . . 4.460 3.312 3.096 4.505 0.045 8 0 "[ . 1 . 2]" 1
90 1 19 THR HB 1 20 PHE H . . 2.580 2.077 1.923 2.501 . 0 0 "[ . 1 . 2]" 1
91 1 19 THR HB 1 20 PHE QD . . 4.130 3.163 2.340 4.028 . 0 0 "[ . 1 . 2]" 1
92 1 19 THR HB 1 20 PHE QE . . 5.500 3.954 3.614 4.410 . 0 0 "[ . 1 . 2]" 1
93 1 19 THR HB 1 22 GLY H . . 5.040 4.774 4.034 5.058 0.018 8 0 "[ . 1 . 2]" 1
94 1 19 THR MG 1 20 PHE H . . 3.560 3.077 1.998 3.566 0.006 6 0 "[ . 1 . 2]" 1
95 1 20 PHE H 1 20 PHE HA . . 2.940 2.793 2.757 2.947 0.007 8 0 "[ . 1 . 2]" 1
96 1 20 PHE H 1 20 PHE HB3 . . 2.850 2.582 2.351 2.949 0.099 8 0 "[ . 1 . 2]" 1
97 1 20 PHE H 1 20 PHE QD . . 3.410 2.249 1.947 2.777 . 0 0 "[ . 1 . 2]" 1
98 1 20 PHE H 1 20 PHE QE . . 4.430 4.047 3.941 4.226 . 0 0 "[ . 1 . 2]" 1
99 1 20 PHE H 1 21 ARG H . . 3.860 2.647 1.891 2.763 . 0 0 "[ . 1 . 2]" 1
100 1 20 PHE HA 1 20 PHE QD . . 3.790 3.720 3.700 3.728 . 0 0 "[ . 1 . 2]" 1
101 1 20 PHE QD 1 21 ARG HG3 . . 4.400 3.552 2.092 4.412 0.012 14 0 "[ . 1 . 2]" 1
102 1 20 PHE QE 1 21 ARG HG3 . . 5.500 3.124 2.083 4.579 . 0 0 "[ . 1 . 2]" 1
103 1 21 ARG H 1 21 ARG HG3 . . 4.170 3.114 1.950 3.885 . 0 0 "[ . 1 . 2]" 1
104 1 21 ARG HA 1 21 ARG HE . . 5.240 4.337 2.187 5.281 0.041 14 0 "[ . 1 . 2]" 1
105 1 22 GLY H 1 23 CYS H . . 5.500 4.578 4.495 4.629 . 0 0 "[ . 1 . 2]" 1
106 1 22 GLY QA 1 23 CYS H . . 2.820 2.259 2.228 2.283 . 0 0 "[ . 1 . 2]" 1
107 1 22 GLY HA2 1 23 CYS H . . 3.280 2.690 2.477 2.823 . 0 0 "[ . 1 . 2]" 1
108 1 22 GLY HA3 1 23 CYS H . . 3.280 2.447 2.333 2.652 . 0 0 "[ . 1 . 2]" 1
109 1 23 CYS H 1 23 CYS HB3 . . 3.860 3.616 3.570 3.657 . 0 0 "[ . 1 . 2]" 1
110 1 23 CYS H 1 24 GLY H . . 4.790 4.538 4.438 4.609 . 0 0 "[ . 1 . 2]" 1
111 1 23 CYS HA 1 24 GLY H . . 3.080 2.492 2.185 2.718 . 0 0 "[ . 1 . 2]" 1
112 1 23 CYS HA 1 24 GLY QA . . 5.340 3.942 3.889 3.987 . 0 0 "[ . 1 . 2]" 1
113 1 23 CYS HB3 1 24 GLY H . . 4.520 2.389 1.964 3.140 . 0 0 "[ . 1 . 2]" 1
114 1 23 CYS HB3 1 24 GLY QA . . 5.340 4.115 3.978 4.394 . 0 0 "[ . 1 . 2]" 1
115 1 24 GLY H 1 25 ALA H . . 4.890 4.323 4.007 4.482 . 0 0 "[ . 1 . 2]" 1
116 1 24 GLY QA 1 25 ALA H . . 2.710 2.195 2.115 2.282 . 0 0 "[ . 1 . 2]" 1
117 1 24 GLY QA 1 25 ALA MB . . 4.860 3.682 3.573 3.789 . 0 0 "[ . 1 . 2]" 1
118 1 24 GLY HA2 1 25 ALA H . . 3.220 2.293 2.148 2.601 . 0 0 "[ . 1 . 2]" 1
119 1 24 GLY HA3 1 25 ALA H . . 3.220 2.902 2.524 3.177 . 0 0 "[ . 1 . 2]" 1
120 1 25 ALA H 1 25 ALA MB . . 2.810 2.350 2.205 2.529 . 0 0 "[ . 1 . 2]" 1
121 1 25 ALA H 1 26 VAL HA . . 5.340 5.356 4.911 5.519 0.179 8 0 "[ . 1 . 2]" 1
122 1 25 ALA HA 1 26 VAL H . . 3.490 2.558 2.330 3.550 0.060 13 0 "[ . 1 . 2]" 1
123 1 25 ALA MB 1 26 VAL H . . 3.530 2.343 1.908 2.631 . 0 0 "[ . 1 . 2]" 1
124 1 25 ALA MB 1 27 ASN H . . 4.250 5.251 5.096 5.375 1.125 19 20 [**************-***+*] 1
125 1 25 ALA MB 1 28 GLY H . . 4.540 4.118 3.827 4.427 . 0 0 "[ . 1 . 2]" 1
126 1 25 ALA MB 1 29 LEU H . . 4.020 2.300 2.017 3.006 . 0 0 "[ . 1 . 2]" 1
127 1 25 ALA MB 1 30 PRO HA . . 4.430 4.301 3.782 4.448 0.018 4 0 "[ . 1 . 2]" 1
128 1 26 VAL H 1 26 VAL HB . . 3.770 3.645 3.603 3.837 0.067 13 0 "[ . 1 . 2]" 1
129 1 26 VAL H 1 26 VAL QG . . 3.080 1.933 1.845 2.257 . 0 0 "[ . 1 . 2]" 1
130 1 26 VAL H 1 27 ASN H . . 3.950 4.517 3.996 4.593 0.643 8 18 "[*******+**** *-*** *]" 1
131 1 26 VAL HA 1 26 VAL QG . . 3.070 2.198 2.074 2.361 . 0 0 "[ . 1 . 2]" 1
132 1 26 VAL HA 1 27 ASN H . . 3.550 2.186 2.142 2.404 . 0 0 "[ . 1 . 2]" 1
133 1 26 VAL HA 1 27 ASN HA . . 5.500 4.389 4.360 4.532 . 0 0 "[ . 1 . 2]" 1
134 1 26 VAL HB 1 27 ASN H . . 4.210 3.139 2.381 3.579 . 0 0 "[ . 1 . 2]" 1
135 1 26 VAL QG 1 27 ASN H . . 3.970 3.468 3.142 3.586 . 0 0 "[ . 1 . 2]" 1
136 1 27 ASN HA 1 27 ASN HD22 . . 5.500 4.183 3.406 5.110 . 0 0 "[ . 1 . 2]" 1
137 1 27 ASN HA 1 28 GLY H . . 3.470 2.982 2.826 3.109 . 0 0 "[ . 1 . 2]" 1
138 1 28 GLY H 1 29 LEU H . . 3.930 3.016 2.477 3.512 . 0 0 "[ . 1 . 2]" 1
139 1 28 GLY QA 1 29 LEU H . . 3.050 2.491 2.183 2.847 . 0 0 "[ . 1 . 2]" 1
140 1 28 GLY QA 1 29 LEU QD . . 5.280 4.211 3.268 5.185 . 0 0 "[ . 1 . 2]" 1
141 1 28 GLY HA2 1 29 LEU H . . 3.530 2.551 2.208 3.030 . 0 0 "[ . 1 . 2]" 1
142 1 28 GLY HA3 1 29 LEU H . . 3.530 3.545 3.437 3.568 0.038 5 0 "[ . 1 . 2]" 1
143 1 29 LEU H 1 29 LEU HB3 . . 3.310 3.216 2.390 3.627 0.317 19 0 "[ . 1 . 2]" 1
144 1 29 LEU H 1 29 LEU MD1 . . 4.760 3.675 2.786 4.592 . 0 0 "[ . 1 . 2]" 1
145 1 29 LEU H 1 29 LEU QD . . 4.140 3.399 2.590 3.953 . 0 0 "[ . 1 . 2]" 1
146 1 29 LEU H 1 29 LEU MD2 . . 4.760 4.357 2.631 4.829 0.069 14 0 "[ . 1 . 2]" 1
147 1 29 LEU HA 1 29 LEU MD1 . . 4.330 2.820 1.878 3.711 . 0 0 "[ . 1 . 2]" 1
148 1 29 LEU HA 1 29 LEU QD . . 3.560 2.624 1.859 2.886 . 0 0 "[ . 1 . 2]" 1
149 1 29 LEU HA 1 29 LEU MD2 . . 4.330 3.563 2.747 3.948 . 0 0 "[ . 1 . 2]" 1
150 1 29 LEU HA 1 29 LEU HG . . 3.470 2.497 2.138 3.636 0.166 19 0 "[ . 1 . 2]" 1
151 1 29 LEU HA 1 30 PRO HD3 . . 3.300 2.320 2.252 2.352 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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