NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
483837 |
2e8d   |
10022 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2e8d
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 111
_Distance_constraint_stats_list.Viol_count 478
_Distance_constraint_stats_list.Viol_total 954.207
_Distance_constraint_stats_list.Viol_max 2.356
_Distance_constraint_stats_list.Viol_rms 0.3224
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0860
_Distance_constraint_stats_list.Viol_average_violations_only 0.1996
_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 PHE 4.535 1.080 8 2 "[ - . + 1]"
1 4 LEU 0.024 0.024 6 0 "[ . 1]"
1 5 ASN 2.036 0.686 8 2 "[ - . + 1]"
1 7 TYR 13.863 2.005 5 8 "[****+ ***]"
1 8 VAL 3.726 1.263 4 4 "[ * +- *1]"
1 9 SER 0.289 0.065 8 0 "[ . 1]"
1 11 PHE 2.023 1.245 4 1 "[ +. 1]"
1 14 SER 0.078 0.031 5 0 "[ . 1]"
1 16 ILE 0.868 0.677 4 1 "[ +. 1]"
1 17 GLU 0.071 0.034 4 0 "[ . 1]"
1 18 VAL 0.252 0.077 2 0 "[ . 1]"
1 19 ASP 0.059 0.029 3 0 "[ . 1]"
1 20 LEU 0.779 0.393 8 0 "[ . 1]"
2 2 ASN 0.114 0.038 9 0 "[ . 1]"
2 3 PHE 4.152 0.668 6 3 "[ * -+ 1]"
2 4 LEU 0.125 0.043 10 0 "[ . 1]"
2 5 ASN 2.498 0.668 6 3 "[ * -+ 1]"
2 6 CYS 0.145 0.039 6 0 "[ . 1]"
2 7 TYR 12.190 2.331 1 7 "[+* *** *-]"
2 8 VAL 2.159 0.410 8 0 "[ . 1]"
2 9 SER 0.193 0.058 7 0 "[ . 1]"
2 11 PHE 24.331 2.333 2 8 "[*+-** ***]"
2 14 SER 1.434 1.245 4 1 "[ +. 1]"
2 15 ASP 0.143 0.031 5 0 "[ . 1]"
2 16 ILE 0.841 0.520 3 1 "[ + . 1]"
2 17 GLU 0.184 0.051 8 0 "[ . 1]"
2 18 VAL 1.679 1.080 8 1 "[ . + 1]"
2 19 ASP 0.366 0.077 2 0 "[ . 1]"
2 20 LEU 1.279 0.241 6 0 "[ . 1]"
2 21 LEU 0.223 0.074 5 0 "[ . 1]"
3 2 ASN 0.110 0.057 10 0 "[ . 1]"
3 3 PHE 2.171 0.662 3 2 "[ + . -1]"
3 4 LEU 0.107 0.036 9 0 "[ . 1]"
3 5 ASN 0.710 0.360 9 0 "[ . 1]"
3 6 CYS 0.245 0.064 3 0 "[ . 1]"
3 7 TYR 10.400 1.857 9 9 "[* ****-*+*]"
3 8 VAL 3.090 1.132 8 3 "[ . -+ *]"
3 9 SER 0.293 0.060 9 0 "[ . 1]"
3 11 PHE 21.002 2.356 8 8 "[** ***+-*]"
3 14 SER 13.727 2.333 2 7 "[ +**- ***]"
3 15 ASP 0.122 0.022 7 0 "[ . 1]"
3 16 ILE 0.713 0.504 9 1 "[ . +1]"
3 17 GLU 0.081 0.022 1 0 "[ . 1]"
3 18 VAL 1.305 0.577 3 1 "[ + . 1]"
3 19 ASP 0.245 0.030 10 0 "[ . 1]"
3 20 LEU 1.218 0.662 3 1 "[ + . 1]"
3 21 LEU 0.223 0.061 9 0 "[ . 1]"
4 2 ASN 0.090 0.035 10 0 "[ . 1]"
4 3 PHE 3.409 1.410 10 2 "[ .* +]"
4 4 LEU 0.088 0.023 8 0 "[ . 1]"
4 5 ASN 2.559 1.010 6 2 "[ .+ -]"
4 6 CYS 0.170 0.042 3 0 "[ . 1]"
4 7 TYR 13.234 1.589 7 9 "[*** **+-**]"
4 8 VAL 13.291 1.589 7 9 "[*** **+-**]"
4 11 PHE 7.730 1.857 9 6 "[- **** +1]"
4 14 SER 10.322 2.356 8 5 "[** .* +-1]"
4 15 ASP 0.248 0.050 10 0 "[ . 1]"
4 16 ILE 0.416 0.332 10 0 "[ . 1]"
4 17 GLU 0.180 0.032 10 0 "[ . 1]"
4 18 VAL 0.702 0.531 9 1 "[ . +1]"
4 19 ASP 0.164 0.023 1 0 "[ . 1]"
4 20 LEU 1.637 1.410 10 1 "[ . +]"
4 21 LEU 0.179 0.030 7 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 PHE CA 1 4 LEU CD1 4.500 2.500 6.500 5.356 3.578 6.524 0.024 6 0 "[ . 1]" 1
2 1 3 PHE CD2 1 20 LEU CG 4.500 2.500 6.500 5.272 3.704 6.893 0.393 8 0 "[ . 1]" 1
3 1 3 PHE CE1 1 5 ASN CA 3.500 2.500 4.500 4.335 3.394 5.186 0.686 8 2 "[ - . + 1]" 1
4 1 3 PHE CE1 2 18 VAL CG1 4.000 2.500 5.500 5.490 4.805 6.580 1.080 8 1 "[ . + 1]" 1
5 1 3 PHE CE2 2 20 LEU CG 3.500 2.500 4.500 4.325 3.683 4.688 0.188 8 0 "[ . 1]" 1
6 1 3 PHE CZ 1 5 ASN CA 3.500 2.500 4.500 4.470 4.264 4.553 0.053 1 0 "[ . 1]" 1
7 1 3 PHE CZ 2 20 LEU CD1 2.500 . 3.000 3.028 3.011 3.058 0.058 10 0 "[ . 1]" 1
8 1 3 PHE CZ 2 20 LEU CG 3.500 2.500 4.500 4.214 3.924 4.463 . 0 0 "[ . 1]" 1
9 1 3 PHE H 2 2 ASN O 1.800 . 2.300 2.262 2.022 2.338 0.038 9 0 "[ . 1]" 1
10 1 3 PHE O 2 4 LEU H 1.800 . 2.300 2.188 1.915 2.343 0.043 10 0 "[ . 1]" 1
11 1 5 ASN CB 1 18 VAL CG1 4.500 2.500 6.500 5.965 5.306 6.453 . 0 0 "[ . 1]" 1
12 1 5 ASN H 2 4 LEU O 1.800 . 2.300 2.062 1.717 2.309 0.009 7 0 "[ . 1]" 1
13 1 5 ASN O 2 6 CYS H 1.800 . 2.300 2.227 1.715 2.339 0.039 6 0 "[ . 1]" 1
14 1 7 TYR C 1 7 TYR CG 3.500 2.500 4.500 3.116 2.749 3.561 . 0 0 "[ . 1]" 1
15 1 7 TYR CD2 1 8 VAL CA 4.000 2.500 5.500 5.700 4.713 6.763 1.263 4 4 "[ * +- *1]" 1
16 1 7 TYR CE1 2 11 PHE CE1 3.500 2.500 4.500 5.490 4.542 6.505 2.005 5 8 "[-***+ ***]" 1
17 1 7 TYR CZ 2 11 PHE CZ 3.500 2.500 4.500 4.171 3.545 4.537 0.037 3 0 "[ . 1]" 1
18 1 7 TYR H 2 6 CYS O 1.800 . 2.300 2.157 1.904 2.336 0.036 5 0 "[ . 1]" 1
19 1 7 TYR O 2 8 VAL H 1.800 . 2.300 2.195 1.848 2.356 0.056 10 0 "[ . 1]" 1
20 1 9 SER H 2 8 VAL O 1.800 . 2.300 2.305 2.063 2.365 0.065 8 0 "[ . 1]" 1
21 1 11 PHE CE2 1 16 ILE CG1 4.000 2.500 5.500 4.980 3.336 6.177 0.677 4 1 "[ +. 1]" 1
22 1 11 PHE CE2 2 14 SER CB 3.500 2.500 4.500 4.011 2.979 5.745 1.245 4 1 "[ +. 1]" 1
23 1 14 SER O 2 15 ASP H 1.800 . 2.300 2.282 2.136 2.331 0.031 5 0 "[ . 1]" 1
24 1 16 ILE H 2 15 ASP O 1.800 . 2.300 2.191 1.843 2.324 0.024 3 0 "[ . 1]" 1
25 1 16 ILE O 2 17 GLU H 1.800 . 2.300 2.178 1.960 2.351 0.051 8 0 "[ . 1]" 1
26 1 17 GLU CA 1 18 VAL CG2 4.000 2.500 5.500 4.818 4.174 5.534 0.034 4 0 "[ . 1]" 1
27 1 17 GLU CG 1 18 VAL CA 4.000 2.500 5.500 4.957 4.055 5.509 0.009 6 0 "[ . 1]" 1
28 1 18 VAL CG1 1 19 ASP CA 3.500 2.500 4.500 4.337 3.875 4.514 0.014 7 0 "[ . 1]" 1
29 1 18 VAL H 2 17 GLU O 1.800 . 2.300 2.224 1.895 2.332 0.032 5 0 "[ . 1]" 1
30 1 18 VAL O 2 19 ASP H 1.800 . 2.300 2.077 1.809 2.377 0.077 2 0 "[ . 1]" 1
31 1 19 ASP CA 1 20 LEU CD1 4.500 2.500 6.500 6.021 3.927 6.529 0.029 3 0 "[ . 1]" 1
32 1 20 LEU H 2 19 ASP O 1.800 . 2.300 2.197 1.869 2.321 0.021 4 0 "[ . 1]" 1
33 1 20 LEU O 2 21 LEU H 1.800 . 2.300 2.300 2.174 2.374 0.074 5 0 "[ . 1]" 1
34 2 3 PHE CA 2 4 LEU CD1 4.500 2.500 6.500 4.781 3.781 6.212 . 0 0 "[ . 1]" 1
35 2 3 PHE CD2 2 20 LEU CG 4.500 2.500 6.500 5.401 3.829 6.741 0.241 6 0 "[ . 1]" 1
36 2 3 PHE CE1 2 5 ASN CA 3.500 2.500 4.500 4.499 3.528 5.168 0.668 6 3 "[ * -+ 1]" 1
37 2 3 PHE CE1 3 18 VAL CG1 4.000 2.500 5.500 5.252 4.465 6.077 0.577 3 1 "[ + . 1]" 1
38 2 3 PHE CE2 3 20 LEU CG 3.500 2.500 4.500 3.848 2.993 4.477 . 0 0 "[ . 1]" 1
39 2 3 PHE CZ 2 5 ASN CA 3.500 2.500 4.500 4.432 4.055 4.541 0.041 9 0 "[ . 1]" 1
40 2 3 PHE CZ 3 20 LEU CD1 2.500 . 3.000 3.025 2.995 3.073 0.073 9 0 "[ . 1]" 1
41 2 3 PHE CZ 3 20 LEU CG 3.500 2.500 4.500 3.790 3.209 4.134 . 0 0 "[ . 1]" 1
42 2 3 PHE H 3 2 ASN O 1.800 . 2.300 2.264 1.843 2.357 0.057 10 0 "[ . 1]" 1
43 2 3 PHE O 3 4 LEU H 1.800 . 2.300 2.241 1.912 2.336 0.036 9 0 "[ . 1]" 1
44 2 5 ASN CB 2 18 VAL CG1 4.500 2.500 6.500 6.267 5.475 6.528 0.028 5 0 "[ . 1]" 1
45 2 5 ASN H 3 4 LEU O 1.800 . 2.300 1.967 1.614 2.315 0.015 2 0 "[ . 1]" 1
46 2 5 ASN O 3 6 CYS H 1.800 . 2.300 2.248 2.019 2.344 0.044 3 0 "[ . 1]" 1
47 2 7 TYR C 2 7 TYR CG 3.500 2.500 4.500 2.933 2.726 3.367 . 0 0 "[ . 1]" 1
48 2 7 TYR CD2 2 8 VAL CA 4.000 2.500 5.500 5.524 4.505 5.910 0.410 8 0 "[ . 1]" 1
49 2 7 TYR CE1 3 11 PHE CE1 3.500 2.500 4.500 5.515 4.526 6.831 2.331 1 7 "[+* *** *-]" 1
50 2 7 TYR CZ 3 11 PHE CZ 3.500 2.500 4.500 4.102 3.474 4.508 0.008 3 0 "[ . 1]" 1
51 2 7 TYR H 3 6 CYS O 1.800 . 2.300 2.144 1.714 2.364 0.064 3 0 "[ . 1]" 1
52 2 7 TYR O 3 8 VAL H 1.800 . 2.300 2.223 1.953 2.347 0.047 9 0 "[ . 1]" 1
53 2 9 SER H 3 8 VAL O 1.800 . 2.300 2.319 2.302 2.358 0.058 7 0 "[ . 1]" 1
54 2 11 PHE CE2 2 16 ILE CG1 4.000 2.500 5.500 5.011 4.063 6.020 0.520 3 1 "[ + . 1]" 1
55 2 11 PHE CE2 3 14 SER CB 3.500 2.500 4.500 5.853 4.515 6.833 2.333 2 7 "[ +**- ***]" 1
56 2 14 SER O 3 15 ASP H 1.800 . 2.300 2.288 2.122 2.322 0.022 7 0 "[ . 1]" 1
57 2 16 ILE H 3 15 ASP O 1.800 . 2.300 2.137 1.823 2.313 0.013 4 0 "[ . 1]" 1
58 2 16 ILE O 3 17 GLU H 1.800 . 2.300 1.993 1.644 2.317 0.017 6 0 "[ . 1]" 1
59 2 17 GLU CA 2 18 VAL CG2 4.000 2.500 5.500 4.621 4.313 4.925 . 0 0 "[ . 1]" 1
60 2 17 GLU CG 2 18 VAL CA 4.000 2.500 5.500 4.950 4.499 5.393 . 0 0 "[ . 1]" 1
61 2 18 VAL CG1 2 19 ASP CA 3.500 2.500 4.500 4.505 4.316 4.563 0.063 2 0 "[ . 1]" 1
62 2 18 VAL H 3 17 GLU O 1.800 . 2.300 2.129 1.814 2.322 0.022 1 0 "[ . 1]" 1
63 2 18 VAL O 3 19 ASP H 1.800 . 2.300 2.174 1.669 2.322 0.022 2 0 "[ . 1]" 1
64 2 19 ASP CA 2 20 LEU CD1 4.500 2.500 6.500 5.176 3.909 6.495 . 0 0 "[ . 1]" 1
65 2 20 LEU H 3 19 ASP O 1.800 . 2.300 2.185 1.860 2.306 0.006 8 0 "[ . 1]" 1
66 2 20 LEU O 3 21 LEU H 1.800 . 2.300 2.265 1.931 2.361 0.061 9 0 "[ . 1]" 1
67 3 3 PHE CA 3 4 LEU CD1 4.500 2.500 6.500 6.000 4.978 6.507 0.007 1 0 "[ . 1]" 1
68 3 3 PHE CD2 3 20 LEU CG 4.500 2.500 6.500 5.981 4.322 7.162 0.662 3 1 "[ + . 1]" 1
69 3 3 PHE CE1 3 5 ASN CA 3.500 2.500 4.500 4.411 4.006 4.860 0.360 9 0 "[ . 1]" 1
70 3 3 PHE CE1 4 18 VAL CG1 4.000 2.500 5.500 5.171 4.643 6.031 0.531 9 1 "[ . +1]" 1
71 3 3 PHE CE2 4 20 LEU CG 3.500 2.500 4.500 3.691 3.205 4.354 . 0 0 "[ . 1]" 1
72 3 3 PHE CZ 3 5 ASN CA 3.500 2.500 4.500 4.388 4.185 4.527 0.027 6 0 "[ . 1]" 1
73 3 3 PHE CZ 4 20 LEU CD1 2.500 . 3.000 3.019 2.998 3.048 0.048 2 0 "[ . 1]" 1
74 3 3 PHE CZ 4 20 LEU CG 3.500 2.500 4.500 3.722 3.155 4.298 . 0 0 "[ . 1]" 1
75 3 3 PHE H 4 2 ASN O 1.800 . 2.300 2.190 1.798 2.335 0.035 10 0 "[ . 1]" 1
76 3 3 PHE O 4 4 LEU H 1.800 . 2.300 2.278 2.050 2.323 0.023 8 0 "[ . 1]" 1
77 3 5 ASN CB 3 18 VAL CG1 4.500 2.500 6.500 6.046 4.830 6.526 0.026 10 0 "[ . 1]" 1
78 3 5 ASN H 4 4 LEU O 1.800 . 2.300 2.071 1.668 2.313 0.013 8 0 "[ . 1]" 1
79 3 5 ASN O 4 6 CYS H 1.800 . 2.300 2.237 1.996 2.342 0.042 3 0 "[ . 1]" 1
80 3 7 TYR C 3 7 TYR CG 3.500 2.500 4.500 2.952 2.795 3.285 . 0 0 "[ . 1]" 1
81 3 7 TYR CD2 3 8 VAL CA 4.000 2.500 5.500 5.452 4.267 6.632 1.132 8 3 "[ . -+ *]" 1
82 3 7 TYR CE1 4 11 PHE CE1 3.500 2.500 4.500 5.040 3.573 6.357 1.857 9 6 "[- **** +1]" 1
83 3 7 TYR CZ 4 11 PHE CZ 3.500 2.500 4.500 4.170 3.092 4.524 0.024 9 0 "[ . 1]" 1
84 3 7 TYR H 4 6 CYS O 1.800 . 2.300 2.136 1.760 2.316 0.016 7 0 "[ . 1]" 1
85 3 7 TYR O 4 8 VAL H 1.800 . 2.300 2.304 2.142 2.369 0.069 3 0 "[ . 1]" 1
86 3 9 SER H 4 8 VAL O 1.800 . 2.300 2.329 2.309 2.360 0.060 9 0 "[ . 1]" 1
87 3 11 PHE CE2 3 16 ILE CG1 4.000 2.500 5.500 5.068 3.588 6.004 0.504 9 1 "[ . +1]" 1
88 3 11 PHE CE2 4 14 SER CB 3.500 2.500 4.500 5.387 3.491 6.856 2.356 8 5 "[** .* +-1]" 1
89 3 14 SER O 4 15 ASP H 1.800 . 2.300 2.287 1.978 2.340 0.040 6 0 "[ . 1]" 1
90 3 16 ILE H 4 15 ASP O 1.800 . 2.300 1.977 1.647 2.350 0.050 10 0 "[ . 1]" 1
91 3 16 ILE O 4 17 GLU H 1.800 . 2.300 2.241 1.617 2.332 0.032 10 0 "[ . 1]" 1
92 3 17 GLU CA 3 18 VAL CG2 4.000 2.500 5.500 4.666 4.318 4.892 . 0 0 "[ . 1]" 1
93 3 17 GLU CG 3 18 VAL CA 4.000 2.500 5.500 5.039 4.466 5.484 . 0 0 "[ . 1]" 1
94 3 18 VAL CG1 3 19 ASP CA 3.500 2.500 4.500 4.495 4.276 4.530 0.030 10 0 "[ . 1]" 1
95 3 18 VAL H 4 17 GLU O 1.800 . 2.300 2.147 1.747 2.314 0.014 4 0 "[ . 1]" 1
96 3 18 VAL O 4 19 ASP H 1.800 . 2.300 2.160 1.878 2.311 0.011 10 0 "[ . 1]" 1
97 3 19 ASP CA 3 20 LEU CD1 4.500 2.500 6.500 4.919 3.629 5.868 . 0 0 "[ . 1]" 1
98 3 20 LEU H 4 19 ASP O 1.800 . 2.300 2.246 2.002 2.323 0.023 8 0 "[ . 1]" 1
99 3 20 LEU O 4 21 LEU H 1.800 . 2.300 2.318 2.302 2.330 0.030 7 0 "[ . 1]" 1
100 4 3 PHE CA 4 4 LEU CD1 4.500 2.500 6.500 5.723 4.328 6.484 . 0 0 "[ . 1]" 1
101 4 3 PHE CD2 4 20 LEU CG 4.500 2.500 6.500 5.778 3.618 7.910 1.410 10 1 "[ . +]" 1
102 4 3 PHE CE1 4 5 ASN CA 3.500 2.500 4.500 4.486 4.019 5.510 1.010 6 2 "[ .+ -]" 1
103 4 3 PHE CZ 4 5 ASN CA 3.500 2.500 4.500 4.491 4.151 4.590 0.090 8 0 "[ . 1]" 1
104 4 5 ASN C 4 7 TYR CG 3.500 2.500 4.500 4.549 4.466 4.676 0.176 8 0 "[ . 1]" 1
105 4 5 ASN CB 4 18 VAL CG1 4.500 2.500 6.500 6.207 5.248 6.520 0.020 9 0 "[ . 1]" 1
106 4 7 TYR CD2 4 8 VAL CA 4.000 2.500 5.500 6.771 5.531 7.089 1.589 7 9 "[*** **+-**]" 1
107 4 11 PHE CE2 4 16 ILE CG1 4.000 2.500 5.500 4.918 3.936 5.832 0.332 10 0 "[ . 1]" 1
108 4 17 GLU CA 4 18 VAL CG2 4.000 2.500 5.500 4.618 4.348 4.843 . 0 0 "[ . 1]" 1
109 4 17 GLU CG 4 18 VAL CA 4.000 2.500 5.500 5.036 4.153 5.508 0.008 5 0 "[ . 1]" 1
110 4 18 VAL CG1 4 19 ASP CA 3.500 2.500 4.500 4.470 4.393 4.523 0.023 1 0 "[ . 1]" 1
111 4 19 ASP CA 4 20 LEU CD1 4.500 2.500 6.500 4.684 3.680 6.400 . 0 0 "[ . 1]" 1
stop_
save_
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