NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
387837 |
1mqz   |
5580 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1mqz
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 144
_Distance_constraint_stats_list.Viol_count 321
_Distance_constraint_stats_list.Viol_total 2210.965
_Distance_constraint_stats_list.Viol_max 3.279
_Distance_constraint_stats_list.Viol_rms 0.2109
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0531
_Distance_constraint_stats_list.Viol_average_violations_only 0.4052
_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 CYS 9.393 0.944 11 11 "[*-**** *1+ * ** ]"
1 2 ABA 33.066 1.784 17 15 "[*-*******1* ****+]"
1 3 PHE 42.451 1.885 4 15 "[-* +*****1*******]"
1 4 ABA 37.734 3.279 16 12 "[ * *****-* **+*]"
1 5 LEU 2.391 0.445 12 0 "[ . 1 . ]"
1 6 PRO 3.691 0.429 5 0 "[ . 1 . ]"
1 7 GLY 0.051 0.051 2 0 "[ . 1 . ]"
1 8 GLY 0.137 0.066 2 0 "[ . 1 . ]"
1 9 GLY 1.161 0.669 15 1 "[ . 1 + ]"
1 10 GLY 0.071 0.032 8 0 "[ . 1 . ]"
1 11 VAL 6.891 0.669 15 1 "[ . 1 + ]"
1 12 CYS 9.482 1.177 11 7 "[ ** . * -+ .**]"
1 13 ABA 45.949 3.279 16 13 "[ *-*.******* *.+*]"
1 14 LEU 2.859 0.187 7 0 "[ . 1 . ]"
1 15 ABA 16.358 1.303 9 17 [********+****-***]
1 17 GLU 0.047 0.032 4 0 "[ . 1 . ]"
1 18 CYS 5.124 0.580 14 1 "[ . 1 +. ]"
1 19 ILE 8.888 0.412 12 0 "[ . 1 . ]"
1 20 TEE 15.834 1.303 9 16 "[********+****-** ]"
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 CYS HA 1 1 CYS QB 2.100 . 2.700 2.388 2.324 2.504 . 0 0 "[ . 1 . ]" 1
2 1 1 CYS HA 1 2 ABA HG1 2.900 . 3.900 4.322 3.040 4.844 0.944 11 11 "[*-**** *1+ * ** ]" 1
3 1 1 CYS QB 1 2 ABA HG1 3.200 . 4.500 4.226 3.384 4.791 0.291 7 0 "[ . 1 . ]" 1
4 1 2 ABA HA 1 2 ABA HG1 2.300 . 3.000 2.920 2.011 4.084 1.084 8 5 "[ .**+*1 - ]" 1
5 1 2 ABA HA 1 3 PHE H 2.400 . 3.100 2.298 2.192 2.881 . 0 0 "[ . 1 . ]" 1
6 1 2 ABA HA 1 3 PHE QB 5.000 . 6.000 4.241 4.121 4.768 . 0 0 "[ . 1 . ]" 1
7 1 2 ABA HA 1 3 PHE QD 4.800 . 6.000 5.958 5.916 6.123 0.123 4 0 "[ . 1 . ]" 1
8 1 2 ABA HG1 1 3 PHE H 3.100 . 4.300 3.953 2.895 5.305 1.005 8 1 "[ . + 1 . ]" 1
9 1 2 ABA HG1 1 3 PHE QB 4.200 . 6.000 5.324 4.464 6.464 0.464 8 0 "[ . 1 . ]" 1
10 1 2 ABA HG1 1 3 PHE QD 4.600 . 6.000 6.946 5.988 7.784 1.784 17 12 "[-* *** **1* *** +]" 1
11 1 3 PHE H 1 3 PHE HA 3.000 . 4.100 2.850 2.786 2.889 . 0 0 "[ . 1 . ]" 1
12 1 3 PHE H 1 3 PHE QB . . 3.100 2.269 2.235 2.316 . 0 0 "[ . 1 . ]" 1
13 1 3 PHE H 1 3 PHE QD 3.400 . 4.800 4.169 4.095 4.200 . 0 0 "[ . 1 . ]" 1
14 1 3 PHE HA 1 3 PHE QB 2.700 . 3.600 2.393 2.346 2.442 . 0 0 "[ . 1 . ]" 1
15 1 3 PHE HA 1 3 PHE QD 3.200 . 4.500 2.093 1.888 2.368 0.012 4 0 "[ . 1 . ]" 1
16 1 3 PHE QB 1 3 PHE QD 2.600 . 3.300 2.172 2.137 2.234 . 0 0 "[ . 1 . ]" 1
17 1 3 PHE QB 1 4 ABA HG1 . . 4.600 4.753 3.789 5.696 1.096 14 6 "[ ** 1 +-**]" 1
18 1 3 PHE QD 1 4 ABA HA 4.000 . 6.000 5.053 4.895 5.342 . 0 0 "[ . 1 . ]" 1
19 1 3 PHE QD 1 4 ABA HG1 3.000 . 4.100 3.842 2.913 4.547 0.447 14 0 "[ . 1 . ]" 1
20 1 3 PHE QD 1 13 ABA HG1 3.500 . 5.000 5.101 3.040 6.885 1.885 4 7 "[ +.****1*- . ]" 1
21 1 3 PHE QD 1 17 GLU QG 4.900 . 6.000 5.417 4.684 6.032 0.032 4 0 "[ . 1 . ]" 1
22 1 3 PHE QE 1 4 ABA HG1 3.600 . 5.200 3.863 3.308 4.578 . 0 0 "[ . 1 . ]" 1
23 1 3 PHE QE 1 13 ABA HG1 3.600 . 5.200 5.041 3.415 6.548 1.348 6 6 "[ *.+-**1* . ]" 1
24 1 4 ABA HA 1 4 ABA HG1 2.700 . 3.600 3.576 2.738 4.237 0.637 17 2 "[ . 1 -. +]" 1
25 1 4 ABA HA 1 11 VAL HB 2.700 . 3.600 3.757 3.687 3.852 0.252 2 0 "[ . 1 . ]" 1
26 1 4 ABA HA 1 12 CYS H 4.000 . 6.000 3.686 3.015 5.010 . 0 0 "[ . 1 . ]" 1
27 1 4 ABA HA 1 12 CYS QB 3.600 . 4.700 2.698 1.933 3.419 0.067 16 0 "[ . 1 . ]" 1
28 1 4 ABA HG1 1 5 LEU H 3.600 . 5.200 3.921 2.323 4.940 . 0 0 "[ . 1 . ]" 1
29 1 4 ABA HG1 1 5 LEU QB 4.600 . 6.000 5.576 4.060 6.445 0.445 12 0 "[ . 1 . ]" 1
30 1 4 ABA HG1 1 5 LEU QD 3.700 . 5.400 4.143 2.286 5.758 0.358 12 0 "[ . 1 . ]" 1
31 1 4 ABA HG1 1 12 CYS H 4.500 . 6.000 6.037 4.838 7.177 1.177 11 3 "[ * . 1+ . -]" 1
32 1 4 ABA HG1 1 12 CYS HA 4.400 . 6.000 5.641 4.117 6.870 0.870 16 3 "[ * . - .+ ]" 1
33 1 4 ABA HG1 1 12 CYS QB 3.200 . 4.500 3.958 3.214 4.572 0.072 11 0 "[ . 1 . ]" 1
34 1 4 ABA HG1 1 13 ABA HG1 3.300 . 4.700 5.450 3.178 7.979 3.279 16 9 "[ * . **-** *.+*]" 1
35 1 5 LEU H 1 5 LEU HA 2.900 . 3.900 2.828 2.744 2.941 . 0 0 "[ . 1 . ]" 1
36 1 5 LEU H 1 5 LEU QB 3.000 . 4.100 2.644 2.276 3.418 . 0 0 "[ . 1 . ]" 1
37 1 5 LEU H 1 5 LEU QD 3.800 . 5.600 2.683 1.946 3.752 0.054 8 0 "[ . 1 . ]" 1
38 1 5 LEU H 1 5 LEU HG 2.800 . 3.800 3.033 1.987 3.909 0.109 17 0 "[ . 1 . ]" 1
39 1 5 LEU H 1 6 PRO HA 4.600 . 6.000 5.256 4.658 5.668 . 0 0 "[ . 1 . ]" 1
40 1 5 LEU H 1 6 PRO HD2 3.700 . 5.400 2.373 1.839 3.369 0.161 2 0 "[ . 1 . ]" 1
41 1 5 LEU QB 1 5 LEU QD 2.300 . 2.900 1.873 1.780 2.047 . 0 0 "[ . 1 . ]" 1
42 1 5 LEU QB 1 5 LEU HG 2.000 . 2.500 2.416 2.162 2.500 0.000 2 0 "[ . 1 . ]" 1
43 1 5 LEU QD 1 6 PRO HD2 3.000 . 4.100 3.753 3.230 4.162 0.062 11 0 "[ . 1 . ]" 1
44 1 5 LEU QD 1 6 PRO HD3 2.700 . 3.600 2.900 1.909 3.630 0.030 15 0 "[ . 1 . ]" 1
45 1 6 PRO HA 1 6 PRO HB3 2.400 . 3.100 2.283 2.255 2.329 . 0 0 "[ . 1 . ]" 1
46 1 6 PRO HA 1 6 PRO HD3 4.300 . 6.000 3.755 3.442 4.037 . 0 0 "[ . 1 . ]" 1
47 1 6 PRO HA 1 6 PRO HG3 4.000 . 6.000 3.515 2.950 4.032 . 0 0 "[ . 1 . ]" 1
48 1 6 PRO HA 1 7 GLY H 2.400 . 3.100 2.349 2.179 2.793 . 0 0 "[ . 1 . ]" 1
49 1 6 PRO HA 1 7 GLY HA3 4.300 . 6.000 4.374 4.289 4.536 . 0 0 "[ . 1 . ]" 1
50 1 6 PRO HA 1 8 GLY H 3.800 . 5.600 4.900 3.976 5.666 0.066 2 0 "[ . 1 . ]" 1
51 1 6 PRO HB2 1 7 GLY H 3.300 . 4.700 3.070 1.849 4.258 0.051 2 0 "[ . 1 . ]" 1
52 1 6 PRO HB3 1 6 PRO HD2 3.700 . 5.400 3.873 3.834 3.903 . 0 0 "[ . 1 . ]" 1
53 1 6 PRO HB3 1 6 PRO HD3 3.000 . 4.100 3.635 2.946 4.068 . 0 0 "[ . 1 . ]" 1
54 1 6 PRO HB3 1 7 GLY H 4.300 . 6.000 3.339 2.723 4.254 . 0 0 "[ . 1 . ]" 1
55 1 6 PRO HD2 1 11 VAL HA 3.900 . 5.800 4.258 2.464 5.020 . 0 0 "[ . 1 . ]" 1
56 1 6 PRO HD2 1 12 CYS HA 4.400 . 6.000 4.390 3.891 4.759 . 0 0 "[ . 1 . ]" 1
57 1 6 PRO HD3 1 6 PRO HG3 2.600 . 3.400 2.315 2.260 2.342 . 0 0 "[ . 1 . ]" 1
58 1 6 PRO HD3 1 11 VAL HA 3.800 . 5.600 5.442 4.128 6.029 0.429 5 0 "[ . 1 . ]" 1
59 1 6 PRO HD3 1 12 CYS HA 4.600 . 6.000 5.730 5.360 6.079 0.079 6 0 "[ . 1 . ]" 1
60 1 6 PRO HG3 1 7 GLY H 4.500 . 6.000 5.058 4.462 5.485 . 0 0 "[ . 1 . ]" 1
61 1 7 GLY H 1 7 GLY QA 2.500 . 3.300 2.341 2.207 2.455 . 0 0 "[ . 1 . ]" 1
62 1 7 GLY H 1 11 VAL HA 4.800 . 6.000 5.049 4.265 5.946 . 0 0 "[ . 1 . ]" 1
63 1 8 GLY H 1 8 GLY HA2 2.900 . 4.000 2.800 2.297 2.964 . 0 0 "[ . 1 . ]" 1
64 1 8 GLY H 1 8 GLY HA3 2.400 . 3.100 2.601 2.303 2.835 . 0 0 "[ . 1 . ]" 1
65 1 8 GLY H 1 9 GLY H 3.500 . 5.000 3.477 1.983 4.472 0.017 5 0 "[ . 1 . ]" 1
66 1 9 GLY H 1 9 GLY HA2 2.600 . 3.500 2.609 2.302 2.954 . 0 0 "[ . 1 . ]" 1
67 1 9 GLY H 1 9 GLY HA3 3.000 . 4.100 2.692 2.304 2.961 . 0 0 "[ . 1 . ]" 1
68 1 9 GLY H 1 10 GLY H 3.500 . 5.000 3.088 1.968 4.606 0.032 8 0 "[ . 1 . ]" 1
69 1 9 GLY HA2 1 10 GLY H 3.100 . 4.300 3.079 2.229 3.510 . 0 0 "[ . 1 . ]" 1
70 1 9 GLY HA2 1 11 VAL H 4.100 . 6.000 5.196 4.681 6.065 0.065 2 0 "[ . 1 . ]" 1
71 1 9 GLY HA3 1 10 GLY H 3.100 . 4.300 2.908 2.144 3.524 . 0 0 "[ . 1 . ]" 1
72 1 9 GLY HA3 1 11 VAL H 3.700 . 5.400 5.124 4.466 6.069 0.669 15 1 "[ . 1 + ]" 1
73 1 10 GLY H 1 10 GLY HA2 2.700 . 3.600 2.676 2.327 2.955 . 0 0 "[ . 1 . ]" 1
74 1 10 GLY H 1 10 GLY HA3 2.900 . 3.900 2.634 2.296 2.957 . 0 0 "[ . 1 . ]" 1
75 1 10 GLY H 1 11 VAL H 3.800 . 5.600 3.851 2.594 4.254 . 0 0 "[ . 1 . ]" 1
76 1 10 GLY HA2 1 11 VAL H 2.700 . 3.600 2.818 2.198 3.517 . 0 0 "[ . 1 . ]" 1
77 1 10 GLY HA3 1 11 VAL H 2.800 . 3.800 2.891 2.118 3.520 . 0 0 "[ . 1 . ]" 1
78 1 11 VAL H 1 11 VAL HA 2.900 . 4.000 2.921 2.873 2.949 . 0 0 "[ . 1 . ]" 1
79 1 11 VAL H 1 11 VAL HB 3.200 . 4.500 3.785 3.571 3.945 . 0 0 "[ . 1 . ]" 1
80 1 11 VAL H 1 11 VAL QG 2.600 . 3.400 2.099 1.867 2.390 . 0 0 "[ . 1 . ]" 1
81 1 11 VAL H 1 12 CYS H 4.600 . 6.000 4.163 2.444 4.500 . 0 0 "[ . 1 . ]" 1
82 1 11 VAL H 1 14 LEU HB3 4.600 . 6.000 4.328 3.531 5.185 . 0 0 "[ . 1 . ]" 1
83 1 11 VAL HA 1 11 VAL HB 2.700 . 3.600 2.520 2.448 2.666 . 0 0 "[ . 1 . ]" 1
84 1 11 VAL HA 1 12 CYS QB 3.300 . 4.500 3.923 3.815 4.047 . 0 0 "[ . 1 . ]" 1
85 1 11 VAL HB 1 12 CYS H 2.700 . 3.600 2.401 1.769 3.800 0.200 11 0 "[ . 1 . ]" 1
86 1 11 VAL HB 1 14 LEU H 3.900 . 5.800 5.447 5.102 5.828 0.028 7 0 "[ . 1 . ]" 1
87 1 11 VAL QG 1 12 CYS H 3.400 . 4.900 2.977 1.910 3.221 . 0 0 "[ . 1 . ]" 1
88 1 12 CYS H 1 12 CYS HA 2.800 . 3.800 2.816 2.297 2.890 . 0 0 "[ . 1 . ]" 1
89 1 12 CYS H 1 12 CYS QB 2.900 . 3.600 2.095 1.945 3.081 . 0 0 "[ . 1 . ]" 1
90 1 12 CYS HA 1 12 CYS QB 2.600 . 3.400 2.215 2.187 2.266 . 0 0 "[ . 1 . ]" 1
91 1 12 CYS HA 1 14 LEU H 3.600 . 5.200 3.620 3.363 4.004 . 0 0 "[ . 1 . ]" 1
92 1 12 CYS QB 1 13 ABA HG1 3.700 . 5.300 5.087 4.491 6.240 0.940 17 3 "[ * . - 1 . +]" 1
93 1 13 ABA HA 1 13 ABA HG1 2.500 . 3.300 3.295 2.537 3.899 0.599 7 2 "[ - . + 1 . ]" 1
94 1 13 ABA HA 1 14 LEU H 3.400 . 4.800 3.520 3.486 3.570 . 0 0 "[ . 1 . ]" 1
95 1 13 ABA HA 1 18 CYS HB2 3.300 . 4.700 1.617 1.320 1.670 0.580 14 1 "[ . 1 +. ]" 1
96 1 13 ABA HA 1 19 ILE HA 3.500 2.400 4.600 4.888 4.733 5.012 0.412 12 0 "[ . 1 . ]" 1
97 1 13 ABA HG1 1 14 LEU H 4.600 . 6.000 4.124 3.340 5.028 . 0 0 "[ . 1 . ]" 1
98 1 13 ABA HG1 1 18 CYS HB2 3.300 . 4.600 4.127 3.310 4.690 0.090 4 0 "[ . 1 . ]" 1
99 1 13 ABA HG1 1 18 CYS HB3 3.800 . 5.600 4.462 3.307 5.386 . 0 0 "[ . 1 . ]" 1
100 1 13 ABA HG1 1 19 ILE H 4.900 . 6.000 5.404 4.749 5.870 . 0 0 "[ . 1 . ]" 1
101 1 14 LEU H 1 14 LEU HB2 2.900 . 4.000 2.682 2.633 2.729 . 0 0 "[ . 1 . ]" 1
102 1 14 LEU H 1 14 LEU HB3 3.200 . 4.500 2.283 2.242 2.314 . 0 0 "[ . 1 . ]" 1
103 1 14 LEU H 1 14 LEU HG 3.000 . 4.100 4.267 4.242 4.287 0.187 7 0 "[ . 1 . ]" 1
104 1 14 LEU HA 1 14 LEU MD1 3.900 . 5.800 2.178 2.025 2.322 . 0 0 "[ . 1 . ]" 1
105 1 14 LEU HA 1 14 LEU MD2 3.600 . 5.200 3.924 3.895 3.946 . 0 0 "[ . 1 . ]" 1
106 1 14 LEU HB2 1 14 LEU MD1 2.300 . 3.000 2.329 2.223 2.427 . 0 0 "[ . 1 . ]" 1
107 1 14 LEU HB2 1 14 LEU MD2 2.300 . 3.000 2.404 2.304 2.490 . 0 0 "[ . 1 . ]" 1
108 1 14 LEU HB3 1 14 LEU MD1 2.500 . 3.300 3.188 3.175 3.200 . 0 0 "[ . 1 . ]" 1
109 1 14 LEU HB3 1 14 LEU MD2 2.400 . 3.100 2.260 2.169 2.377 . 0 0 "[ . 1 . ]" 1
110 1 15 ABA HA 1 15 ABA HG1 2.500 . 3.300 2.872 1.997 4.032 0.732 17 1 "[ . 1 . +]" 1
111 1 15 ABA HA 1 17 GLU H 4.300 . 6.000 3.439 3.193 3.723 . 0 0 "[ . 1 . ]" 1
112 1 15 ABA HG1 1 20 TEE HA 3.100 . 4.300 5.203 4.485 5.603 1.303 9 16 "[********+****-** ]" 1
113 1 17 GLU H 1 17 GLU HA 2.400 . 3.100 2.810 2.800 2.817 . 0 0 "[ . 1 . ]" 1
114 1 17 GLU H 1 17 GLU HB2 3.000 . 4.100 2.454 2.336 2.612 . 0 0 "[ . 1 . ]" 1
115 1 17 GLU H 1 17 GLU HB3 2.700 . 3.600 2.568 2.404 2.733 . 0 0 "[ . 1 . ]" 1
116 1 17 GLU H 1 17 GLU QG 3.700 . 5.400 4.008 3.951 4.060 . 0 0 "[ . 1 . ]" 1
117 1 17 GLU H 1 18 CYS H 2.900 . 3.900 2.641 2.540 2.700 . 0 0 "[ . 1 . ]" 1
118 1 17 GLU HA 1 18 CYS H 3.600 . 5.200 3.510 3.480 3.547 . 0 0 "[ . 1 . ]" 1
119 1 17 GLU HB2 1 17 GLU QG 2.400 . 3.100 2.348 2.308 2.383 . 0 0 "[ . 1 . ]" 1
120 1 17 GLU HB2 1 18 CYS H 3.500 . 5.000 3.948 3.800 4.150 . 0 0 "[ . 1 . ]" 1
121 1 17 GLU HB3 1 17 GLU QG 2.300 . 2.900 2.221 2.156 2.368 . 0 0 "[ . 1 . ]" 1
122 1 17 GLU QG 1 18 CYS H 4.800 . 6.000 3.886 3.688 4.087 . 0 0 "[ . 1 . ]" 1
123 1 18 CYS H 1 18 CYS HB2 3.100 . 4.300 2.949 2.825 3.046 . 0 0 "[ . 1 . ]" 1
124 1 18 CYS H 1 18 CYS HB3 3.400 . 4.900 3.903 3.838 3.954 . 0 0 "[ . 1 . ]" 1
125 1 18 CYS H 1 19 ILE H 3.600 . 5.300 2.834 2.396 2.944 . 0 0 "[ . 1 . ]" 1
126 1 18 CYS HA 1 19 ILE H 4.800 . 6.000 3.507 3.481 3.536 . 0 0 "[ . 1 . ]" 1
127 1 18 CYS HB2 1 19 ILE H 2.000 . 2.500 1.547 1.456 1.780 0.044 13 0 "[ . 1 . ]" 1
128 1 18 CYS HB2 1 19 ILE HA 3.100 . 4.300 3.781 3.693 3.968 . 0 0 "[ . 1 . ]" 1
129 1 18 CYS HB3 1 19 ILE H 2.500 . 3.300 2.899 2.648 3.314 0.014 7 0 "[ . 1 . ]" 1
130 1 18 CYS HB3 1 19 ILE HA 3.300 . 4.600 4.117 3.964 4.621 0.021 7 0 "[ . 1 . ]" 1
131 1 19 ILE H 1 19 ILE HA 2.500 . 3.300 2.747 2.679 2.899 . 0 0 "[ . 1 . ]" 1
132 1 19 ILE H 1 19 ILE HB 2.600 . 3.500 2.608 2.053 3.610 0.110 12 0 "[ . 1 . ]" 1
133 1 19 ILE H 1 19 ILE MD 3.700 . 5.400 4.059 3.262 4.380 . 0 0 "[ . 1 . ]" 1
134 1 19 ILE H 1 19 ILE HG12 3.000 . 4.100 3.343 2.269 4.474 0.374 14 0 "[ . 1 . ]" 1
135 1 19 ILE H 1 19 ILE HG13 3.400 . 4.900 4.069 3.455 4.471 . 0 0 "[ . 1 . ]" 1
136 1 19 ILE HA 1 19 ILE MD 3.000 . 4.100 3.073 1.850 4.160 0.060 12 0 "[ . 1 . ]" 1
137 1 19 ILE HA 1 19 ILE MG 2.500 . 3.300 2.836 2.295 3.196 . 0 0 "[ . 1 . ]" 1
138 1 19 ILE HA 1 20 TEE HA 4.400 . 6.000 4.868 3.968 5.145 . 0 0 "[ . 1 . ]" 1
139 1 19 ILE HB 1 19 ILE MD 2.300 . 3.000 2.914 2.330 3.206 0.206 15 0 "[ . 1 . ]" 1
140 1 19 ILE HB 1 19 ILE HG12 2.700 . 3.600 2.673 2.399 3.020 . 0 0 "[ . 1 . ]" 1
141 1 19 ILE HB 1 20 TEE HA 5.000 . 6.000 5.220 3.657 5.718 . 0 0 "[ . 1 . ]" 1
142 1 19 ILE MD 1 20 TEE HA 3.500 . 5.000 4.907 4.620 5.224 0.224 13 0 "[ . 1 . ]" 1
143 1 19 ILE HG12 1 19 ILE MG 2.500 . 3.300 2.894 2.286 3.201 . 0 0 "[ . 1 . ]" 1
144 1 19 ILE HG13 1 19 ILE MG 2.600 . 3.400 2.682 2.314 3.207 . 0 0 "[ . 1 . ]" 1
stop_
save_
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