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 |
|
|
374271 |
1edp   |
2262 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1edp
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 138
_Distance_constraint_stats_list.Viol_count 28
_Distance_constraint_stats_list.Viol_total 4.851
_Distance_constraint_stats_list.Viol_max 0.651
_Distance_constraint_stats_list.Viol_rms 0.0971
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0352
_Distance_constraint_stats_list.Viol_average_violations_only 0.1733
_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 0.000 0.000 . 0 "[ ]"
1 2 SER 0.000 0.000 . 0 "[ ]"
1 3 CYS 1.064 0.651 1 1 [+]
1 4 SER 0.000 0.000 . 0 "[ ]"
1 5 SER 0.730 0.317 1 0 "[ ]"
1 6 LEU 1.187 0.651 1 1 [+]
1 7 MET 0.461 0.203 1 0 "[ ]"
1 8 ASP 0.522 0.262 1 0 "[ ]"
1 9 LYS 0.281 0.281 1 0 "[ ]"
1 10 GLU 0.319 0.203 1 0 "[ ]"
1 11 CYS 0.370 0.262 1 0 "[ ]"
1 12 VAL 0.777 0.281 1 0 "[ ]"
1 13 TYR 0.762 0.258 1 0 "[ ]"
1 14 PHE 0.463 0.185 1 0 "[ ]"
1 15 CYS 0.444 0.185 1 0 "[ ]"
1 16 HIS 0.858 0.547 1 1 [+]
1 17 LEU 0.760 0.547 1 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 1 CYS HA 1 2 SER H 2.200 . 2.560 2.256 2.256 2.256 . 0 0 "[ ]" 1
2 1 1 CYS HA 1 14 PHE QD 4.000 2.800 13.000 7.320 7.320 7.320 . 0 0 "[ ]" 1
3 1 1 CYS HA 1 14 PHE QE 4.000 2.800 13.000 9.032 9.032 9.032 . 0 0 "[ ]" 1
4 1 1 CYS HA 1 17 LEU HA 4.000 2.850 13.000 9.218 9.218 9.218 . 0 0 "[ ]" 1
5 1 1 CYS QB 1 14 PHE QD 4.000 2.800 13.000 6.393 6.393 6.393 . 0 0 "[ ]" 1
6 1 1 CYS QB 1 14 PHE QE 4.000 2.800 13.000 8.079 8.079 8.079 . 0 0 "[ ]" 1
7 1 2 SER H 1 17 LEU HA 4.000 3.100 13.000 8.672 8.672 8.672 . 0 0 "[ ]" 1
8 1 2 SER HA 1 5 SER QB 3.800 3.300 12.800 9.033 9.033 9.033 . 0 0 "[ ]" 1
9 1 2 SER HA 1 6 LEU QD 3.500 2.900 5.100 3.221 3.221 3.221 . 0 0 "[ ]" 1
10 1 2 SER HA 1 15 CYS QB 4.000 3.100 13.000 3.566 3.566 3.566 . 0 0 "[ ]" 1
11 1 2 SER HA 1 16 HIS QB 4.000 3.250 13.000 8.303 8.303 8.303 . 0 0 "[ ]" 1
12 1 2 SER HA 1 16 HIS HD2 4.000 3.100 13.000 10.958 10.958 10.958 . 0 0 "[ ]" 1
13 1 2 SER QB 1 4 SER H 4.000 2.850 10.000 5.781 5.781 5.781 . 0 0 "[ ]" 1
14 1 2 SER QB 1 12 VAL MG2 4.000 3.000 13.000 6.500 6.500 6.500 . 0 0 "[ ]" 1
15 1 2 SER QB 1 16 HIS HD2 4.000 3.000 13.000 11.967 11.967 11.967 . 0 0 "[ ]" 1
16 1 3 CYS H 1 3 CYS QB 2.800 2.500 2.850 2.404 2.404 2.404 0.096 1 0 "[ ]" 1
17 1 3 CYS H 1 6 LEU QD 3.400 3.100 4.000 2.449 2.449 2.449 0.651 1 1 [+] 1
18 1 3 CYS H 1 12 VAL MG2 4.000 3.300 13.000 5.332 5.332 5.332 . 0 0 "[ ]" 1
19 1 3 CYS H 1 16 HIS HD2 4.000 3.200 13.000 11.784 11.784 11.784 . 0 0 "[ ]" 1
20 1 3 CYS HA 1 4 SER H 2.750 2.450 3.000 2.505 2.505 2.505 . 0 0 "[ ]" 1
21 1 3 CYS HA 1 6 LEU QB 3.800 3.300 12.800 7.291 7.291 7.291 . 0 0 "[ ]" 1
22 1 3 CYS QB 1 5 SER H 3.490 3.240 5.040 2.923 2.923 2.923 0.317 1 0 "[ ]" 1
23 1 3 CYS HB2 1 6 LEU QD 4.000 3.000 13.000 3.304 3.304 3.304 . 0 0 "[ ]" 1
24 1 3 CYS HB2 1 12 VAL MG2 4.000 3.000 13.000 4.411 4.411 4.411 . 0 0 "[ ]" 1
25 1 3 CYS HB3 1 6 LEU QD 4.000 3.000 13.000 3.311 3.311 3.311 . 0 0 "[ ]" 1
26 1 3 CYS HB3 1 12 VAL MG2 4.000 3.000 13.000 4.607 4.607 4.607 . 0 0 "[ ]" 1
27 1 4 SER HA 1 7 MET QB 3.600 3.250 12.600 8.324 8.324 8.324 . 0 0 "[ ]" 1
28 1 5 SER H 1 6 LEU H 3.600 3.400 4.350 3.866 3.866 3.866 . 0 0 "[ ]" 1
29 1 5 SER H 1 6 LEU QD 4.000 3.050 10.000 4.632 4.632 4.632 . 0 0 "[ ]" 1
30 1 5 SER H 1 11 CYS QB 3.300 3.150 3.900 3.566 3.566 3.566 . 0 0 "[ ]" 1
31 1 5 SER HA 1 6 LEU H 2.600 2.310 2.900 2.258 2.258 2.258 0.052 1 0 "[ ]" 1
32 1 5 SER HA 1 6 LEU QD 4.000 3.050 10.000 4.313 4.313 4.313 . 0 0 "[ ]" 1
33 1 5 SER HA 1 7 MET H 4.000 3.150 7.100 3.194 3.194 3.194 . 0 0 "[ ]" 1
34 1 5 SER HA 1 8 ASP QB 3.600 3.250 12.600 5.328 5.328 5.328 . 0 0 "[ ]" 1
35 1 5 SER QB 1 7 MET H 3.350 3.050 4.200 2.950 2.950 2.950 0.100 1 0 "[ ]" 1
36 1 5 SER QB 1 8 ASP H 3.100 2.900 3.750 2.640 2.640 2.640 0.260 1 0 "[ ]" 1
37 1 6 LEU H 1 6 LEU QD 3.450 2.900 4.100 2.625 2.625 2.625 0.275 1 0 "[ ]" 1
38 1 6 LEU H 1 7 MET H 3.150 3.000 3.800 2.883 2.883 2.883 0.117 1 0 "[ ]" 1
39 1 6 LEU H 1 12 VAL MG1 3.800 3.450 8.900 7.079 7.079 7.079 . 0 0 "[ ]" 1
40 1 6 LEU H 1 12 VAL MG2 4.000 3.700 9.100 4.782 4.782 4.782 . 0 0 "[ ]" 1
41 1 6 LEU HA 1 6 LEU QD 2.500 2.250 2.950 2.351 2.351 2.351 . 0 0 "[ ]" 1
42 1 6 LEU HA 1 7 MET H 3.150 2.800 3.450 3.433 3.433 3.433 . 0 0 "[ ]" 1
43 1 6 LEU HA 1 9 LYS H 4.300 3.550 9.400 6.381 6.381 6.381 . 0 0 "[ ]" 1
44 1 6 LEU HA 1 9 LYS QB 3.800 3.300 9.800 7.239 7.239 7.239 . 0 0 "[ ]" 1
45 1 6 LEU HA 1 12 VAL MG1 4.000 3.500 8.000 4.865 4.865 4.865 . 0 0 "[ ]" 1
46 1 6 LEU HA 1 12 VAL MG2 2.750 2.550 3.400 2.498 2.498 2.498 0.052 1 0 "[ ]" 1
47 1 6 LEU QB 1 7 MET H 3.350 3.070 6.550 3.030 3.030 3.030 0.040 1 0 "[ ]" 1
48 1 7 MET H 1 8 ASP H 2.820 2.590 3.160 2.957 2.957 2.957 . 0 0 "[ ]" 1
49 1 7 MET HA 1 9 LYS QE 3.800 3.150 4.450 4.071 4.071 4.071 . 0 0 "[ ]" 1
50 1 7 MET HA 1 10 GLU H 4.000 3.400 7.100 7.303 7.303 7.303 0.203 1 0 "[ ]" 1
51 1 7 MET HA 1 10 GLU QB 4.050 3.600 13.050 8.307 8.307 8.307 . 0 0 "[ ]" 1
52 1 7 MET QB 1 8 ASP H 2.600 2.150 2.700 2.295 2.295 2.295 . 0 0 "[ ]" 1
53 1 8 ASP H 1 9 LYS H 3.450 3.350 4.400 4.050 4.050 4.050 . 0 0 "[ ]" 1
54 1 8 ASP HA 1 9 LYS H 2.400 2.100 2.750 2.174 2.174 2.174 . 0 0 "[ ]" 1
55 1 8 ASP QB 1 9 LYS H . 3.720 6.700 3.731 3.731 3.731 . 0 0 "[ ]" 1
56 1 8 ASP QB 1 10 GLU H 3.600 3.100 6.700 3.281 3.281 3.281 . 0 0 "[ ]" 1
57 1 8 ASP QB 1 11 CYS H 4.200 3.100 4.200 2.838 2.838 2.838 0.262 1 0 "[ ]" 1
58 1 9 LYS H 1 10 GLU H 2.950 2.670 3.400 3.056 3.056 3.056 . 0 0 "[ ]" 1
59 1 9 LYS H 1 12 VAL MG1 4.000 3.650 9.000 6.058 6.058 6.058 . 0 0 "[ ]" 1
60 1 9 LYS H 1 12 VAL MG2 4.000 3.650 9.100 4.269 4.269 4.269 . 0 0 "[ ]" 1
61 1 9 LYS HA 1 10 GLU H 3.400 3.200 3.700 3.487 3.487 3.487 . 0 0 "[ ]" 1
62 1 9 LYS HA 1 11 CYS H 4.000 3.550 8.100 4.155 4.155 4.155 . 0 0 "[ ]" 1
63 1 9 LYS HA 1 12 VAL H 3.250 3.250 3.700 2.969 2.969 2.969 0.281 1 0 "[ ]" 1
64 1 9 LYS HA 1 12 VAL HB 2.500 2.380 2.750 2.405 2.405 2.405 . 0 0 "[ ]" 1
65 1 9 LYS HA 1 12 VAL MG1 3.500 3.300 4.400 3.880 3.880 3.880 . 0 0 "[ ]" 1
66 1 9 LYS HA 1 12 VAL MG2 2.750 2.530 3.250 2.565 2.565 2.565 . 0 0 "[ ]" 1
67 1 9 LYS HA 1 13 TYR H 4.200 3.650 5.500 3.969 3.969 3.969 . 0 0 "[ ]" 1
68 1 10 GLU H 1 11 CYS H 2.780 2.490 2.930 2.691 2.691 2.691 . 0 0 "[ ]" 1
69 1 10 GLU H 1 12 VAL H 4.000 3.250 10.000 3.861 3.861 3.861 . 0 0 "[ ]" 1
70 1 10 GLU H 1 12 VAL MG1 4.000 3.650 9.100 6.306 6.306 6.306 . 0 0 "[ ]" 1
71 1 10 GLU H 1 12 VAL MG2 4.000 3.650 9.600 4.966 4.966 4.966 . 0 0 "[ ]" 1
72 1 10 GLU HA 1 12 VAL H 3.800 3.450 6.900 3.950 3.950 3.950 . 0 0 "[ ]" 1
73 1 10 GLU HA 1 13 TYR H 3.500 3.280 3.750 3.865 3.865 3.865 0.115 1 0 "[ ]" 1
74 1 10 GLU HA 1 13 TYR QB 3.300 2.900 3.650 3.250 3.250 3.250 . 0 0 "[ ]" 1
75 1 10 GLU HA 1 13 TYR QD 3.250 2.900 3.750 3.387 3.387 3.387 . 0 0 "[ ]" 1
76 1 10 GLU HA 1 14 PHE H 3.900 3.550 5.100 4.798 4.798 4.798 . 0 0 "[ ]" 1
77 1 10 GLU QB 1 11 CYS H 3.000 2.400 3.500 2.434 2.434 2.434 . 0 0 "[ ]" 1
78 1 11 CYS H 1 12 VAL H 2.830 2.680 3.030 2.605 2.605 2.605 0.075 1 0 "[ ]" 1
79 1 11 CYS HA 1 12 VAL H 3.350 3.100 3.470 3.504 3.504 3.504 0.034 1 0 "[ ]" 1
80 1 11 CYS HA 1 13 TYR QB 3.800 3.400 8.800 5.689 5.689 5.689 . 0 0 "[ ]" 1
81 1 11 CYS HA 1 14 PHE H 3.400 3.150 4.800 4.017 4.017 4.017 . 0 0 "[ ]" 1
82 1 11 CYS HA 1 14 PHE QD 3.900 3.550 4.800 3.636 3.636 3.636 . 0 0 "[ ]" 1
83 1 12 VAL H 1 12 VAL MG1 3.650 3.250 4.200 3.805 3.805 3.805 . 0 0 "[ ]" 1
84 1 12 VAL H 1 12 VAL MG2 2.650 2.400 2.850 2.508 2.508 2.508 . 0 0 "[ ]" 1
85 1 12 VAL H 1 13 TYR H 2.880 2.700 3.040 2.614 2.614 2.614 0.086 1 0 "[ ]" 1
86 1 12 VAL HA 1 12 VAL HB 3.020 2.800 3.100 3.032 3.032 3.032 . 0 0 "[ ]" 1
87 1 12 VAL HA 1 12 VAL MG1 2.780 2.530 3.430 2.461 2.461 2.461 0.069 1 0 "[ ]" 1
88 1 12 VAL HA 1 12 VAL MG2 2.420 2.170 2.870 2.291 2.291 2.291 . 0 0 "[ ]" 1
89 1 12 VAL HA 1 13 TYR H 3.550 3.400 3.750 3.555 3.555 3.555 . 0 0 "[ ]" 1
90 1 12 VAL HA 1 14 PHE H 4.100 3.500 4.900 3.983 3.983 3.983 . 0 0 "[ ]" 1
91 1 12 VAL HA 1 15 CYS H 3.500 3.250 3.800 3.570 3.570 3.570 . 0 0 "[ ]" 1
92 1 12 VAL HA 1 15 CYS QB 3.800 3.400 6.350 3.775 3.775 3.775 . 0 0 "[ ]" 1
93 1 12 VAL HA 1 16 HIS H 4.000 3.620 7.100 3.967 3.967 3.967 . 0 0 "[ ]" 1
94 1 12 VAL HA 1 17 LEU H 3.520 3.230 3.820 3.668 3.668 3.668 . 0 0 "[ ]" 1
95 1 12 VAL HB 1 13 TYR H 2.850 2.550 3.050 2.369 2.369 2.369 0.181 1 0 "[ ]" 1
96 1 12 VAL HB 1 17 LEU H 4.050 3.400 5.300 4.782 4.782 4.782 . 0 0 "[ ]" 1
97 1 12 VAL MG1 1 13 TYR H 3.200 2.900 3.650 2.952 2.952 2.952 . 0 0 "[ ]" 1
98 1 12 VAL MG1 1 13 TYR HA 3.400 2.600 8.500 3.095 3.095 3.095 . 0 0 "[ ]" 1
99 1 12 VAL MG1 1 16 HIS H 4.000 3.250 9.100 3.550 3.550 3.550 . 0 0 "[ ]" 1
100 1 12 VAL MG1 1 16 HIS HA 3.500 3.000 9.500 3.166 3.166 3.166 . 0 0 "[ ]" 1
101 1 12 VAL MG1 1 16 HIS QB 3.500 2.900 9.500 4.889 4.889 4.889 . 0 0 "[ ]" 1
102 1 12 VAL MG1 1 16 HIS HD2 3.000 2.700 6.100 5.377 5.377 5.377 . 0 0 "[ ]" 1
103 1 12 VAL MG2 1 13 TYR H 3.450 3.000 4.250 3.845 3.845 3.845 . 0 0 "[ ]" 1
104 1 12 VAL MG2 1 13 TYR HA 4.000 3.350 6.750 5.354 5.354 5.354 . 0 0 "[ ]" 1
105 1 12 VAL MG2 1 14 PHE HA 3.800 3.450 8.900 7.259 7.259 7.259 . 0 0 "[ ]" 1
106 1 12 VAL MG2 1 16 HIS H 3.800 3.500 9.800 5.291 5.291 5.291 . 0 0 "[ ]" 1
107 1 12 VAL MG2 1 16 HIS HD2 4.000 3.400 10.000 7.732 7.732 7.732 . 0 0 "[ ]" 1
108 1 12 VAL MG2 1 16 HIS HE1 4.000 3.400 13.000 8.579 8.579 8.579 . 0 0 "[ ]" 1
109 1 13 TYR H 1 13 TYR QD 3.100 2.650 3.550 3.808 3.808 3.808 0.258 1 0 "[ ]" 1
110 1 13 TYR H 1 14 PHE H 2.950 2.750 3.190 2.878 2.878 2.878 . 0 0 "[ ]" 1
111 1 13 TYR H 1 17 LEU QB 4.000 3.450 13.000 5.912 5.912 5.912 . 0 0 "[ ]" 1
112 1 13 TYR HA 1 13 TYR QD 2.700 2.450 3.250 3.255 3.255 3.255 0.005 1 0 "[ ]" 1
113 1 13 TYR HA 1 14 PHE H 3.350 3.000 3.600 3.444 3.444 3.444 . 0 0 "[ ]" 1
114 1 13 TYR HA 1 16 HIS H 3.600 3.350 3.880 3.408 3.408 3.408 . 0 0 "[ ]" 1
115 1 13 TYR HA 1 16 HIS HD2 4.000 3.150 10.000 3.192 3.192 3.192 . 0 0 "[ ]" 1
116 1 13 TYR QB 1 13 TYR QD 2.550 2.200 3.000 2.200 2.200 2.200 0.000 1 0 "[ ]" 1
117 1 13 TYR QB 1 14 PHE H 2.800 2.100 3.000 3.117 3.117 3.117 0.117 1 0 "[ ]" 1
118 1 13 TYR QB 1 16 HIS H 3.200 3.000 8.200 4.996 4.996 4.996 . 0 0 "[ ]" 1
119 1 13 TYR QB 1 17 LEU H 3.250 3.050 8.250 5.835 5.835 5.835 . 0 0 "[ ]" 1
120 1 13 TYR QD 1 14 PHE H 2.950 2.700 3.600 2.905 2.905 2.905 . 0 0 "[ ]" 1
121 1 14 PHE H 1 14 PHE QD 3.000 2.650 3.450 2.750 2.750 2.750 . 0 0 "[ ]" 1
122 1 14 PHE H 1 15 CYS H 2.840 2.660 3.040 3.201 3.201 3.201 0.161 1 0 "[ ]" 1
123 1 14 PHE HA 1 14 PHE QD 2.700 2.450 3.250 2.883 2.883 2.883 . 0 0 "[ ]" 1
124 1 14 PHE HA 1 15 CYS H 3.250 2.950 3.580 3.540 3.540 3.540 . 0 0 "[ ]" 1
125 1 14 PHE HA 1 16 HIS H 4.000 3.350 7.100 4.311 4.311 4.311 . 0 0 "[ ]" 1
126 1 14 PHE HA 1 17 LEU H 4.000 3.350 7.100 6.868 6.868 6.868 . 0 0 "[ ]" 1
127 1 14 PHE QB 1 14 PHE QD 2.400 2.150 3.080 2.166 2.166 2.166 . 0 0 "[ ]" 1
128 1 14 PHE QB 1 15 CYS H 3.000 2.300 3.200 2.115 2.115 2.115 0.185 1 0 "[ ]" 1
129 1 14 PHE QB 1 17 LEU QD 4.000 2.900 13.000 6.574 6.574 6.574 . 0 0 "[ ]" 1
130 1 14 PHE QD 1 15 CYS H 3.500 3.100 4.250 4.169 4.169 4.169 . 0 0 "[ ]" 1
131 1 15 CYS H 1 15 CYS QB 2.680 2.400 3.060 2.420 2.420 2.420 . 0 0 "[ ]" 1
132 1 15 CYS H 1 16 HIS H 2.800 2.500 3.050 2.402 2.402 2.402 0.098 1 0 "[ ]" 1
133 1 15 CYS HA 1 16 HIS H 3.450 3.300 3.800 3.392 3.392 3.392 . 0 0 "[ ]" 1
134 1 15 CYS QB 1 16 HIS H 3.300 2.850 6.400 2.910 2.910 2.910 . 0 0 "[ ]" 1
135 1 15 CYS QB 1 17 LEU H 4.000 2.900 13.000 3.422 3.422 3.422 . 0 0 "[ ]" 1
136 1 16 HIS H 1 17 LEU QB 3.700 3.350 4.600 5.147 5.147 5.147 0.547 1 1 [+] 1
137 1 16 HIS HA 1 17 LEU H 2.900 2.600 3.150 2.387 2.387 2.387 0.213 1 0 "[ ]" 1
138 1 16 HIS HD2 1 17 LEU H 4.000 3.100 13.000 5.612 5.612 5.612 . 0 0 "[ ]" 1
stop_
save_
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