NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
369109 |
1b5n   |
4292 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1b5n
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 326
_Distance_constraint_stats_list.Viol_count 27
_Distance_constraint_stats_list.Viol_total 1.252
_Distance_constraint_stats_list.Viol_max 0.227
_Distance_constraint_stats_list.Viol_rms 0.0208
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0038
_Distance_constraint_stats_list.Viol_average_violations_only 0.0464
_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 2 ASN 0.000 0.000 . 0 "[ ]"
1 3 PHE 0.126 0.126 1 0 "[ ]"
1 4 ASN 0.057 0.029 1 0 "[ ]"
1 5 GLY 0.027 0.027 1 0 "[ ]"
1 6 GLY 0.043 0.027 1 0 "[ ]"
1 7 CYS 0.335 0.227 1 0 "[ ]"
1 8 LEU 0.037 0.018 1 0 "[ ]"
1 9 ALA 0.211 0.192 1 0 "[ ]"
1 10 GLY 0.000 0.000 . 0 "[ ]"
1 11 TYR 0.026 0.009 1 0 "[ ]"
1 12 MET 0.068 0.023 1 0 "[ ]"
1 13 ARG 0.029 0.015 1 0 "[ ]"
1 14 THR 0.063 0.049 1 0 "[ ]"
1 15 ALA 0.000 0.000 . 0 "[ ]"
1 16 ASP 0.110 0.099 1 0 "[ ]"
1 17 GLY 0.099 0.099 1 0 "[ ]"
1 18 ARG 0.097 0.086 1 0 "[ ]"
1 19 CYS 0.434 0.227 1 0 "[ ]"
1 20 LYS 0.007 0.007 1 0 "[ ]"
1 21 PRO 0.050 0.042 1 0 "[ ]"
1 22 THR 0.166 0.064 1 0 "[ ]"
1 23 PHE 0.101 0.064 1 0 "[ ]"
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 2 ASN HA 1 3 PHE H . . 3.010 2.563 2.563 2.563 . 0 0 "[ ]" 1
2 1 2 ASN QB 1 3 PHE H . . 3.850 2.423 2.423 2.423 . 0 0 "[ ]" 1
3 1 2 ASN HB2 1 3 PHE H . . 4.130 3.319 3.319 3.319 . 0 0 "[ ]" 1
4 1 2 ASN HB3 1 3 PHE H . . 4.130 2.490 2.490 2.490 . 0 0 "[ ]" 1
5 1 3 PHE H 1 3 PHE HB2 . . 3.370 3.496 3.496 3.496 0.126 1 0 "[ ]" 1
6 1 3 PHE H 1 3 PHE QB . . 3.130 2.858 2.858 2.858 . 0 0 "[ ]" 1
7 1 3 PHE H 1 3 PHE HB3 . . 3.370 3.032 3.032 3.032 . 0 0 "[ ]" 1
8 1 3 PHE QD 1 4 ASN H . . 8.120 4.124 4.124 4.124 . 0 0 "[ ]" 1
9 1 3 PHE QD 1 4 ASN HB2 . . 8.120 6.203 6.203 6.203 . 0 0 "[ ]" 1
10 1 3 PHE QD 1 4 ASN HB3 . . 8.120 6.110 6.110 6.110 . 0 0 "[ ]" 1
11 1 3 PHE QD 1 5 GLY H . . 8.120 1.947 1.947 1.947 . 0 0 "[ ]" 1
12 1 4 ASN H 1 4 ASN HA . . 2.870 2.899 2.899 2.899 0.029 1 0 "[ ]" 1
13 1 4 ASN H 1 4 ASN HB2 . . 3.590 3.602 3.602 3.602 0.012 1 0 "[ ]" 1
14 1 4 ASN H 1 4 ASN QB . . 3.410 2.864 2.864 2.864 . 0 0 "[ ]" 1
15 1 4 ASN H 1 4 ASN HB3 . . 3.590 3.006 3.006 3.006 . 0 0 "[ ]" 1
16 1 4 ASN H 1 5 GLY H . . 3.340 3.205 3.205 3.205 . 0 0 "[ ]" 1
17 1 4 ASN H 1 5 GLY QA . . 5.150 4.460 4.460 4.460 . 0 0 "[ ]" 1
18 1 4 ASN H 1 6 GLY H . . 4.420 3.172 3.172 3.172 . 0 0 "[ ]" 1
19 1 4 ASN HA 1 5 GLY H . . 3.260 2.761 2.761 2.761 . 0 0 "[ ]" 1
20 1 4 ASN HA 1 6 GLY H . . 4.490 4.506 4.506 4.506 0.016 1 0 "[ ]" 1
21 1 4 ASN QB 1 6 GLY H . . 5.470 4.926 4.926 4.926 . 0 0 "[ ]" 1
22 1 4 ASN QD 1 5 GLY QA . . 6.950 5.414 5.414 5.414 . 0 0 "[ ]" 1
23 1 4 ASN QD 1 7 CYS HA . . 6.610 5.803 5.803 5.803 . 0 0 "[ ]" 1
24 1 4 ASN QD 1 10 GLY H . . 6.870 3.212 3.212 3.212 . 0 0 "[ ]" 1
25 1 4 ASN QD 1 11 TYR H . . 6.690 5.105 5.105 5.105 . 0 0 "[ ]" 1
26 1 5 GLY H 1 6 GLY H . . 2.940 2.379 2.379 2.379 . 0 0 "[ ]" 1
27 1 5 GLY H 1 6 GLY QA . . 4.720 3.759 3.759 3.759 . 0 0 "[ ]" 1
28 1 5 GLY QA 1 6 GLY H . . 3.040 2.868 2.868 2.868 . 0 0 "[ ]" 1
29 1 5 GLY QA 1 13 ARG HE . . 6.370 2.027 2.027 2.027 . 0 0 "[ ]" 1
30 1 5 GLY HA2 1 6 GLY H . . 3.550 3.577 3.577 3.577 0.027 1 0 "[ ]" 1
31 1 5 GLY HA3 1 6 GLY H . . 3.550 3.019 3.019 3.019 . 0 0 "[ ]" 1
32 1 6 GLY H 1 7 CYS H . . 2.980 1.901 1.901 1.901 . 0 0 "[ ]" 1
33 1 6 GLY H 1 7 CYS HA . . 4.740 4.411 4.411 4.411 . 0 0 "[ ]" 1
34 1 7 CYS CB 1 19 CYS CB . . 3.720 3.947 3.947 3.947 0.227 1 0 "[ ]" 1
35 1 7 CYS H 1 7 CYS HB2 . . 3.620 2.438 2.438 2.438 . 0 0 "[ ]" 1
36 1 7 CYS H 1 7 CYS QB . . 3.390 2.402 2.402 2.402 . 0 0 "[ ]" 1
37 1 7 CYS H 1 7 CYS HB3 . . 3.620 3.620 3.620 3.620 . 0 0 "[ ]" 1
38 1 7 CYS HA 1 8 LEU H . . 2.800 2.728 2.728 2.728 . 0 0 "[ ]" 1
39 1 7 CYS HA 1 11 TYR HB2 . . 4.060 4.065 4.065 4.065 0.005 1 0 "[ ]" 1
40 1 7 CYS HA 1 19 CYS QB . . 6.080 3.095 3.095 3.095 . 0 0 "[ ]" 1
41 1 7 CYS QB 1 8 LEU H . . 3.300 1.987 1.987 1.987 . 0 0 "[ ]" 1
42 1 7 CYS QB 1 11 TYR H . . 4.570 3.387 3.387 3.387 . 0 0 "[ ]" 1
43 1 7 CYS QB 1 11 TYR HB2 . . 4.010 2.042 2.042 2.042 . 0 0 "[ ]" 1
44 1 7 CYS QB 1 11 TYR HB3 . . 4.350 3.473 3.473 3.473 . 0 0 "[ ]" 1
45 1 7 CYS QB 1 11 TYR QD . . 8.000 2.923 2.923 2.923 . 0 0 "[ ]" 1
46 1 7 CYS QB 1 12 MET H . . 6.880 5.329 5.329 5.329 . 0 0 "[ ]" 1
47 1 7 CYS QB 1 13 ARG H . . 6.880 6.153 6.153 6.153 . 0 0 "[ ]" 1
48 1 7 CYS QB 1 19 CYS QB . . 5.270 3.125 3.125 3.125 . 0 0 "[ ]" 1
49 1 7 CYS QB 1 20 LYS H . . 6.880 6.053 6.053 6.053 . 0 0 "[ ]" 1
50 1 7 CYS HB2 1 8 LEU H . . 3.620 3.412 3.412 3.412 . 0 0 "[ ]" 1
51 1 7 CYS HB2 1 11 TYR H . . 4.920 4.678 4.678 4.678 . 0 0 "[ ]" 1
52 1 7 CYS HB2 1 11 TYR HB2 . . 4.600 3.480 3.480 3.480 . 0 0 "[ ]" 1
53 1 7 CYS HB2 1 11 TYR HB3 . . 4.810 4.812 4.812 4.812 0.002 1 0 "[ ]" 1
54 1 7 CYS HB2 1 11 TYR QD . . 8.140 4.561 4.561 4.561 . 0 0 "[ ]" 1
55 1 7 CYS HB2 1 19 CYS HB2 . . 6.640 5.637 5.637 5.637 . 0 0 "[ ]" 1
56 1 7 CYS HB2 1 19 CYS HB3 . . 6.640 4.417 4.417 4.417 . 0 0 "[ ]" 1
57 1 7 CYS HB3 1 8 LEU H . . 3.620 2.001 2.001 2.001 . 0 0 "[ ]" 1
58 1 7 CYS HB3 1 11 TYR H . . 4.920 3.475 3.475 3.475 . 0 0 "[ ]" 1
59 1 7 CYS HB3 1 11 TYR HB2 . . 4.600 2.056 2.056 2.056 . 0 0 "[ ]" 1
60 1 7 CYS HB3 1 11 TYR HB3 . . 4.810 3.562 3.562 3.562 . 0 0 "[ ]" 1
61 1 7 CYS HB3 1 11 TYR QD . . 8.140 2.958 2.958 2.958 . 0 0 "[ ]" 1
62 1 7 CYS HB3 1 19 CYS HB2 . . 6.640 4.641 4.641 4.641 . 0 0 "[ ]" 1
63 1 7 CYS HB3 1 19 CYS HB3 . . 6.640 3.277 3.277 3.277 . 0 0 "[ ]" 1
64 1 7 CYS SG 1 19 CYS SG . . 2.000 2.100 2.100 2.100 0.100 1 0 "[ ]" 1
65 1 8 LEU H 1 8 LEU HB2 . . 3.050 2.809 2.809 2.809 . 0 0 "[ ]" 1
66 1 8 LEU H 1 8 LEU HB3 . . 3.050 2.303 2.303 2.303 . 0 0 "[ ]" 1
67 1 8 LEU H 1 8 LEU MD1 . . 5.730 4.171 4.171 4.171 . 0 0 "[ ]" 1
68 1 8 LEU H 1 8 LEU MD2 . . 5.730 4.294 4.294 4.294 . 0 0 "[ ]" 1
69 1 8 LEU H 1 8 LEU HG . . 4.270 4.280 4.280 4.280 0.010 1 0 "[ ]" 1
70 1 8 LEU H 1 9 ALA H . . 4.090 2.439 2.439 2.439 . 0 0 "[ ]" 1
71 1 8 LEU H 1 11 TYR HB2 . . 3.800 3.038 3.038 3.038 . 0 0 "[ ]" 1
72 1 8 LEU H 1 11 TYR HB3 . . 4.420 4.429 4.429 4.429 0.009 1 0 "[ ]" 1
73 1 8 LEU H 1 11 TYR QD . . 8.140 2.267 2.267 2.267 . 0 0 "[ ]" 1
74 1 8 LEU H 1 19 CYS QB . . 6.010 3.728 3.728 3.728 . 0 0 "[ ]" 1
75 1 8 LEU HA 1 8 LEU HG . . 3.800 3.390 3.390 3.390 . 0 0 "[ ]" 1
76 1 8 LEU QB 1 8 LEU HG . . 2.670 2.313 2.313 2.313 . 0 0 "[ ]" 1
77 1 8 LEU QB 1 9 ALA H . . 3.510 2.461 2.461 2.461 . 0 0 "[ ]" 1
78 1 8 LEU QB 1 11 TYR QD . . 7.440 2.174 2.174 2.174 . 0 0 "[ ]" 1
79 1 8 LEU QB 1 11 TYR QE . . 7.650 2.005 2.005 2.005 . 0 0 "[ ]" 1
80 1 8 LEU HB2 1 9 ALA H . . 3.880 3.898 3.898 3.898 0.018 1 0 "[ ]" 1
81 1 8 LEU HB2 1 11 TYR QD . . 8.140 3.714 3.714 3.714 . 0 0 "[ ]" 1
82 1 8 LEU HB2 1 11 TYR QE . . 7.810 3.285 3.285 3.285 . 0 0 "[ ]" 1
83 1 8 LEU HB3 1 9 ALA H . . 3.880 2.488 2.488 2.488 . 0 0 "[ ]" 1
84 1 8 LEU HB3 1 11 TYR QD . . 8.140 2.189 2.189 2.189 . 0 0 "[ ]" 1
85 1 8 LEU HB3 1 11 TYR QE . . 7.810 2.023 2.023 2.023 . 0 0 "[ ]" 1
86 1 8 LEU QD 1 9 ALA H . . 5.470 3.717 3.717 3.717 . 0 0 "[ ]" 1
87 1 8 LEU MD1 1 9 ALA H . . 6.130 4.133 4.133 4.133 . 0 0 "[ ]" 1
88 1 8 LEU MD1 1 11 TYR QD . . 9.170 4.832 4.832 4.832 . 0 0 "[ ]" 1
89 1 8 LEU MD1 1 11 TYR QE . . 9.160 4.313 4.313 4.313 . 0 0 "[ ]" 1
90 1 8 LEU MD2 1 9 ALA H . . 6.130 4.214 4.214 4.214 . 0 0 "[ ]" 1
91 1 8 LEU MD2 1 11 TYR QD . . 9.170 3.896 3.896 3.896 . 0 0 "[ ]" 1
92 1 8 LEU MD2 1 11 TYR QE . . 9.160 1.978 1.978 1.978 . 0 0 "[ ]" 1
93 1 8 LEU HG 1 9 ALA H . . 3.340 3.339 3.339 3.339 . 0 0 "[ ]" 1
94 1 8 LEU HG 1 11 TYR QD . . 7.490 4.037 4.037 4.037 . 0 0 "[ ]" 1
95 1 8 LEU HG 1 11 TYR QE . . 7.740 3.222 3.222 3.222 . 0 0 "[ ]" 1
96 1 9 ALA H 1 9 ALA HA . . 2.470 2.662 2.662 2.662 0.192 1 0 "[ ]" 1
97 1 9 ALA H 1 9 ALA MB . . 3.570 2.997 2.997 2.997 . 0 0 "[ ]" 1
98 1 9 ALA H 1 10 GLY H . . 4.160 3.167 3.167 3.167 . 0 0 "[ ]" 1
99 1 9 ALA H 1 11 TYR QD . . 8.140 1.948 1.948 1.948 . 0 0 "[ ]" 1
100 1 9 ALA HA 1 10 GLY H . . 3.160 2.259 2.259 2.259 . 0 0 "[ ]" 1
101 1 9 ALA HA 1 11 TYR H . . 4.130 4.099 4.099 4.099 . 0 0 "[ ]" 1
102 1 9 ALA MB 1 10 GLY QA . . 7.510 3.895 3.895 3.895 . 0 0 "[ ]" 1
103 1 9 ALA MB 1 11 TYR H . . 6.880 4.641 4.641 4.641 . 0 0 "[ ]" 1
104 1 9 ALA MB 1 11 TYR QD . . 9.170 4.429 4.429 4.429 . 0 0 "[ ]" 1
105 1 9 ALA MB 1 11 TYR QE . . 9.160 4.796 4.796 4.796 . 0 0 "[ ]" 1
106 1 10 GLY H 1 11 TYR H . . 3.190 2.735 2.735 2.735 . 0 0 "[ ]" 1
107 1 10 GLY H 1 11 TYR QD . . 8.140 4.183 4.183 4.183 . 0 0 "[ ]" 1
108 1 10 GLY QA 1 11 TYR HD2 . . 6.700 4.423 4.423 4.423 . 0 0 "[ ]" 1
109 1 10 GLY QA 1 22 THR MG . . 7.900 4.371 4.371 4.371 . 0 0 "[ ]" 1
110 1 10 GLY QA 1 23 PHE QD . . 9.000 4.205 4.205 4.205 . 0 0 "[ ]" 1
111 1 11 TYR H 1 11 TYR HB2 . . 3.340 2.295 2.295 2.295 . 0 0 "[ ]" 1
112 1 11 TYR H 1 11 TYR HB3 . . 3.770 3.439 3.439 3.439 . 0 0 "[ ]" 1
113 1 11 TYR H 1 19 CYS QB . . 6.880 4.775 4.775 4.775 . 0 0 "[ ]" 1
114 1 11 TYR H 1 21 PRO HA . . 4.920 4.928 4.928 4.928 0.008 1 0 "[ ]" 1
115 1 11 TYR H 1 22 THR MG . . 7.030 5.805 5.805 5.805 . 0 0 "[ ]" 1
116 1 11 TYR HA 1 12 MET H . . 2.900 2.371 2.371 2.371 . 0 0 "[ ]" 1
117 1 11 TYR HA 1 19 CYS QB . . 6.440 4.655 4.655 4.655 . 0 0 "[ ]" 1
118 1 11 TYR HA 1 21 PRO HA . . 2.940 2.675 2.675 2.675 . 0 0 "[ ]" 1
119 1 11 TYR HA 1 21 PRO HB2 . . 6.000 5.288 5.288 5.288 . 0 0 "[ ]" 1
120 1 11 TYR HA 1 22 THR H . . 3.230 2.950 2.950 2.950 . 0 0 "[ ]" 1
121 1 11 TYR HA 1 22 THR MG . . 6.420 4.554 4.554 4.554 . 0 0 "[ ]" 1
122 1 11 TYR HB2 1 12 MET H . . 3.950 3.952 3.952 3.952 0.002 1 0 "[ ]" 1
123 1 11 TYR HB2 1 19 CYS HB2 . . 4.380 4.377 4.377 4.377 . 0 0 "[ ]" 1
124 1 11 TYR HB2 1 19 CYS QB . . 4.180 2.658 2.658 2.658 . 0 0 "[ ]" 1
125 1 11 TYR HB2 1 19 CYS HB3 . . 4.380 2.681 2.681 2.681 . 0 0 "[ ]" 1
126 1 11 TYR HB2 1 20 LYS H . . 6.000 5.110 5.110 5.110 . 0 0 "[ ]" 1
127 1 11 TYR HB3 1 19 CYS QB . . 4.540 2.182 2.182 2.182 . 0 0 "[ ]" 1
128 1 11 TYR HB3 1 20 LYS H . . 5.780 3.492 3.492 3.492 . 0 0 "[ ]" 1
129 1 11 TYR HB3 1 21 PRO HA . . 6.000 4.302 4.302 4.302 . 0 0 "[ ]" 1
130 1 11 TYR HB3 1 22 THR H . . 6.000 5.421 5.421 5.421 . 0 0 "[ ]" 1
131 1 11 TYR HB3 1 23 PHE QE . . 8.120 6.015 6.015 6.015 . 0 0 "[ ]" 1
132 1 11 TYR QD 1 12 MET H . . 8.140 3.704 3.704 3.704 . 0 0 "[ ]" 1
133 1 11 TYR QD 1 19 CYS HA . . 8.140 4.764 4.764 4.764 . 0 0 "[ ]" 1
134 1 11 TYR QD 1 19 CYS HB2 . . 6.840 4.558 4.558 4.558 . 0 0 "[ ]" 1
135 1 11 TYR QD 1 19 CYS QB . . 6.570 3.468 3.468 3.468 . 0 0 "[ ]" 1
136 1 11 TYR QD 1 19 CYS HB3 . . 6.840 3.595 3.595 3.595 . 0 0 "[ ]" 1
137 1 11 TYR QD 1 20 LYS H . . 8.140 4.221 4.221 4.221 . 0 0 "[ ]" 1
138 1 11 TYR QD 1 20 LYS HA . . 6.270 3.102 3.102 3.102 . 0 0 "[ ]" 1
139 1 11 TYR QD 1 21 PRO HA . . 7.170 2.666 2.666 2.666 . 0 0 "[ ]" 1
140 1 11 TYR QD 1 21 PRO HD2 . . 8.140 4.676 4.676 4.676 . 0 0 "[ ]" 1
141 1 11 TYR QD 1 21 PRO HD3 . . 7.200 3.719 3.719 3.719 . 0 0 "[ ]" 1
142 1 11 TYR QD 1 21 PRO HG2 . . 8.140 5.500 5.500 5.500 . 0 0 "[ ]" 1
143 1 11 TYR QD 1 21 PRO HG3 . . 8.140 4.792 4.792 4.792 . 0 0 "[ ]" 1
144 1 11 TYR QD 1 22 THR H . . 8.140 4.485 4.485 4.485 . 0 0 "[ ]" 1
145 1 11 TYR QE 1 19 CYS HB2 . . 8.130 5.664 5.664 5.664 . 0 0 "[ ]" 1
146 1 11 TYR QE 1 19 CYS QB . . 7.960 4.754 4.754 4.754 . 0 0 "[ ]" 1
147 1 11 TYR QE 1 19 CYS HB3 . . 8.130 5.108 5.108 5.108 . 0 0 "[ ]" 1
148 1 11 TYR QE 1 20 LYS HA . . 7.770 4.479 4.479 4.479 . 0 0 "[ ]" 1
149 1 11 TYR QE 1 21 PRO HA . . 7.630 3.822 3.822 3.822 . 0 0 "[ ]" 1
150 1 11 TYR QE 1 21 PRO HD2 . . 7.660 5.651 5.651 5.651 . 0 0 "[ ]" 1
151 1 11 TYR QE 1 21 PRO HD3 . . 6.370 4.228 4.228 4.228 . 0 0 "[ ]" 1
152 1 11 TYR QE 1 21 PRO HG2 . . 8.130 5.768 5.768 5.768 . 0 0 "[ ]" 1
153 1 11 TYR QE 1 21 PRO QG . . 7.430 4.303 4.303 4.303 . 0 0 "[ ]" 1
154 1 11 TYR QE 1 21 PRO HG3 . . 8.130 4.441 4.441 4.441 . 0 0 "[ ]" 1
155 1 11 TYR QE 1 23 PHE QE . . 10.250 3.757 3.757 3.757 . 0 0 "[ ]" 1
156 1 12 MET H 1 12 MET HB2 . . 3.980 3.573 3.573 3.573 . 0 0 "[ ]" 1
157 1 12 MET H 1 12 MET QB . . 3.760 2.967 2.967 2.967 . 0 0 "[ ]" 1
158 1 12 MET H 1 12 MET HB3 . . 3.980 3.169 3.169 3.169 . 0 0 "[ ]" 1
159 1 12 MET H 1 12 MET QG . . 4.320 1.891 1.891 1.891 . 0 0 "[ ]" 1
160 1 12 MET H 1 13 ARG H . . 4.560 4.544 4.544 4.544 . 0 0 "[ ]" 1
161 1 12 MET H 1 19 CYS HA . . 4.310 4.010 4.010 4.010 . 0 0 "[ ]" 1
162 1 12 MET H 1 19 CYS HB2 . . 6.000 6.020 6.020 6.020 0.020 1 0 "[ ]" 1
163 1 12 MET H 1 19 CYS QB . . 5.690 4.484 4.484 4.484 . 0 0 "[ ]" 1
164 1 12 MET H 1 19 CYS HB3 . . 6.000 4.626 4.626 4.626 . 0 0 "[ ]" 1
165 1 12 MET H 1 20 LYS H . . 3.340 2.971 2.971 2.971 . 0 0 "[ ]" 1
166 1 12 MET H 1 21 PRO HA . . 3.910 3.765 3.765 3.765 . 0 0 "[ ]" 1
167 1 12 MET H 1 22 THR H . . 4.200 4.223 4.223 4.223 0.023 1 0 "[ ]" 1
168 1 12 MET H 1 22 THR MG . . 5.700 4.318 4.318 4.318 . 0 0 "[ ]" 1
169 1 12 MET HA 1 13 ARG H . . 2.580 2.456 2.456 2.456 . 0 0 "[ ]" 1
170 1 12 MET HA 1 13 ARG QG . . 6.880 4.400 4.400 4.400 . 0 0 "[ ]" 1
171 1 12 MET HA 1 20 LYS H . . 4.700 4.707 4.707 4.707 0.007 1 0 "[ ]" 1
172 1 12 MET HA 1 22 THR MG . . 7.030 4.038 4.038 4.038 . 0 0 "[ ]" 1
173 1 12 MET QB 1 13 ARG H . . 3.410 2.536 2.536 2.536 . 0 0 "[ ]" 1
174 1 12 MET QB 1 22 THR HB . . 6.880 4.277 4.277 4.277 . 0 0 "[ ]" 1
175 1 12 MET QB 1 22 THR MG . . 5.410 2.448 2.448 2.448 . 0 0 "[ ]" 1
176 1 12 MET HB2 1 13 ARG H . . 3.660 2.585 2.585 2.585 . 0 0 "[ ]" 1
177 1 12 MET HB2 1 22 THR MG . . 5.590 3.832 3.832 3.832 . 0 0 "[ ]" 1
178 1 12 MET HB3 1 13 ARG H . . 3.660 3.675 3.675 3.675 0.015 1 0 "[ ]" 1
179 1 12 MET HB3 1 22 THR MG . . 5.590 2.477 2.477 2.477 . 0 0 "[ ]" 1
180 1 12 MET ME 1 13 ARG H . . 7.030 5.480 5.480 5.480 . 0 0 "[ ]" 1
181 1 12 MET ME 1 14 THR HB . . 6.420 4.713 4.713 4.713 . 0 0 "[ ]" 1
182 1 12 MET ME 1 14 THR MG . . 7.880 2.430 2.430 2.430 . 0 0 "[ ]" 1
183 1 12 MET ME 1 22 THR H . . 7.030 4.924 4.924 4.924 . 0 0 "[ ]" 1
184 1 12 MET ME 1 22 THR HA . . 6.560 3.613 3.613 3.613 . 0 0 "[ ]" 1
185 1 12 MET ME 1 22 THR MG . . 7.950 4.344 4.344 4.344 . 0 0 "[ ]" 1
186 1 12 MET QG 1 13 ARG H . . 5.540 4.087 4.087 4.087 . 0 0 "[ ]" 1
187 1 12 MET QG 1 14 THR MG . . 7.220 3.265 3.265 3.265 . 0 0 "[ ]" 1
188 1 12 MET QG 1 19 CYS HA . . 6.700 4.403 4.403 4.403 . 0 0 "[ ]" 1
189 1 12 MET QG 1 20 LYS H . . 6.590 2.721 2.721 2.721 . 0 0 "[ ]" 1
190 1 12 MET QG 1 22 THR HA . . 5.720 2.742 2.742 2.742 . 0 0 "[ ]" 1
191 1 12 MET QG 1 22 THR MG . . 6.420 3.073 3.073 3.073 . 0 0 "[ ]" 1
192 1 12 MET HG2 1 13 ARG H . . 5.860 5.104 5.104 5.104 . 0 0 "[ ]" 1
193 1 12 MET HG2 1 22 THR HA . . 6.000 2.768 2.768 2.768 . 0 0 "[ ]" 1
194 1 12 MET HG2 1 22 THR MG . . 7.030 3.133 3.133 3.133 . 0 0 "[ ]" 1
195 1 12 MET HG3 1 13 ARG H . . 5.860 4.301 4.301 4.301 . 0 0 "[ ]" 1
196 1 12 MET HG3 1 22 THR HA . . 6.000 4.433 4.433 4.433 . 0 0 "[ ]" 1
197 1 12 MET HG3 1 22 THR MG . . 7.030 4.437 4.437 4.437 . 0 0 "[ ]" 1
198 1 13 ARG H 1 13 ARG QB . . 3.820 2.168 2.168 2.168 . 0 0 "[ ]" 1
199 1 13 ARG H 1 13 ARG QD . . 6.010 4.696 4.696 4.696 . 0 0 "[ ]" 1
200 1 13 ARG H 1 14 THR H . . 4.240 4.254 4.254 4.254 0.014 1 0 "[ ]" 1
201 1 13 ARG HA 1 13 ARG QD . . 4.610 3.182 3.182 3.182 . 0 0 "[ ]" 1
202 1 13 ARG HA 1 14 THR H . . 2.650 2.249 2.249 2.249 . 0 0 "[ ]" 1
203 1 13 ARG HA 1 14 THR MG . . 6.600 3.648 3.648 3.648 . 0 0 "[ ]" 1
204 1 13 ARG HA 1 19 CYS HA . . 3.980 2.939 2.939 2.939 . 0 0 "[ ]" 1
205 1 13 ARG HA 1 19 CYS QB . . 6.730 4.883 4.883 4.883 . 0 0 "[ ]" 1
206 1 13 ARG HA 1 20 LYS H . . 3.770 3.651 3.651 3.651 . 0 0 "[ ]" 1
207 1 13 ARG QB 1 13 ARG HE . . 4.970 3.651 3.651 3.651 . 0 0 "[ ]" 1
208 1 13 ARG QB 1 14 THR H . . 4.460 3.738 3.738 3.738 . 0 0 "[ ]" 1
209 1 13 ARG QB 1 17 GLY HA2 . . 5.220 3.235 3.235 3.235 . 0 0 "[ ]" 1
210 1 13 ARG QB 1 17 GLY HA3 . . 5.720 4.830 4.830 4.830 . 0 0 "[ ]" 1
211 1 13 ARG QB 1 19 CYS HA . . 6.880 4.967 4.967 4.967 . 0 0 "[ ]" 1
212 1 13 ARG QD 1 14 THR H . . 5.290 4.338 4.338 4.338 . 0 0 "[ ]" 1
213 1 13 ARG QD 1 17 GLY H . . 5.770 3.971 3.971 3.971 . 0 0 "[ ]" 1
214 1 13 ARG QD 1 17 GLY HA2 . . 5.000 2.080 2.080 2.080 . 0 0 "[ ]" 1
215 1 13 ARG QD 1 17 GLY HA3 . . 6.160 2.992 2.992 2.992 . 0 0 "[ ]" 1
216 1 13 ARG QD 1 19 CYS HA . . 6.880 4.734 4.734 4.734 . 0 0 "[ ]" 1
217 1 13 ARG HD2 1 17 GLY H . . 6.000 4.350 4.350 4.350 . 0 0 "[ ]" 1
218 1 13 ARG HD3 1 17 GLY H . . 6.000 4.586 4.586 4.586 . 0 0 "[ ]" 1
219 1 13 ARG QG 1 14 THR H . . 6.410 4.048 4.048 4.048 . 0 0 "[ ]" 1
220 1 13 ARG QG 1 17 GLY HA2 . . 6.880 3.592 3.592 3.592 . 0 0 "[ ]" 1
221 1 13 ARG QG 1 17 GLY HA3 . . 6.880 4.780 4.780 4.780 . 0 0 "[ ]" 1
222 1 14 THR H 1 14 THR HB . . 3.440 3.489 3.489 3.489 0.049 1 0 "[ ]" 1
223 1 14 THR H 1 14 THR MG . . 4.360 1.923 1.923 1.923 . 0 0 "[ ]" 1
224 1 14 THR H 1 17 GLY H . . 4.560 3.437 3.437 3.437 . 0 0 "[ ]" 1
225 1 14 THR H 1 17 GLY HA2 . . 4.740 3.869 3.869 3.869 . 0 0 "[ ]" 1
226 1 14 THR H 1 18 ARG H . . 3.700 3.548 3.548 3.548 . 0 0 "[ ]" 1
227 1 14 THR H 1 18 ARG QG . . 6.880 4.709 4.709 4.709 . 0 0 "[ ]" 1
228 1 14 THR H 1 19 CYS HA . . 3.840 3.806 3.806 3.806 . 0 0 "[ ]" 1
229 1 14 THR HA 1 15 ALA H . . 2.980 2.831 2.831 2.831 . 0 0 "[ ]" 1
230 1 14 THR HA 1 15 ALA MB . . 5.730 4.169 4.169 4.169 . 0 0 "[ ]" 1
231 1 14 THR HB 1 15 ALA H . . 3.010 1.946 1.946 1.946 . 0 0 "[ ]" 1
232 1 14 THR HB 1 15 ALA MB . . 5.520 3.634 3.634 3.634 . 0 0 "[ ]" 1
233 1 14 THR HB 1 16 ASP H . . 3.340 2.901 2.901 2.901 . 0 0 "[ ]" 1
234 1 14 THR HB 1 18 ARG QB . . 6.590 3.961 3.961 3.961 . 0 0 "[ ]" 1
235 1 14 THR MG 1 15 ALA H . . 5.660 3.643 3.643 3.643 . 0 0 "[ ]" 1
236 1 14 THR MG 1 16 ASP H . . 6.560 4.065 4.065 4.065 . 0 0 "[ ]" 1
237 1 14 THR MG 1 17 GLY H . . 7.030 4.258 4.258 4.258 . 0 0 "[ ]" 1
238 1 14 THR MG 1 18 ARG H . . 6.340 3.714 3.714 3.714 . 0 0 "[ ]" 1
239 1 14 THR MG 1 19 CYS H . . 7.030 4.909 4.909 4.909 . 0 0 "[ ]" 1
240 1 14 THR MG 1 19 CYS HA . . 6.880 4.029 4.029 4.029 . 0 0 "[ ]" 1
241 1 14 THR MG 1 20 LYS H . . 5.840 2.680 2.680 2.680 . 0 0 "[ ]" 1
242 1 14 THR MG 1 20 LYS HB2 . . 5.230 1.865 1.865 1.865 . 0 0 "[ ]" 1
243 1 14 THR MG 1 20 LYS QB . . 5.050 1.850 1.850 1.850 . 0 0 "[ ]" 1
244 1 14 THR MG 1 20 LYS HB3 . . 5.230 3.078 3.078 3.078 . 0 0 "[ ]" 1
245 1 14 THR MG 1 20 LYS QD . . 5.740 1.932 1.932 1.932 . 0 0 "[ ]" 1
246 1 14 THR MG 1 20 LYS HE2 . . 7.030 4.268 4.268 4.268 . 0 0 "[ ]" 1
247 1 14 THR MG 1 20 LYS QE . . 6.920 3.294 3.294 3.294 . 0 0 "[ ]" 1
248 1 14 THR MG 1 20 LYS HE3 . . 7.030 3.426 3.426 3.426 . 0 0 "[ ]" 1
249 1 15 ALA H 1 16 ASP H . . 3.300 2.435 2.435 2.435 . 0 0 "[ ]" 1
250 1 15 ALA HA 1 16 ASP H . . 3.590 3.325 3.325 3.325 . 0 0 "[ ]" 1
251 1 15 ALA HA 1 17 GLY H . . 3.980 3.943 3.943 3.943 . 0 0 "[ ]" 1
252 1 16 ASP H 1 16 ASP HB2 . . 3.590 2.368 2.368 2.368 . 0 0 "[ ]" 1
253 1 16 ASP H 1 16 ASP QB . . 3.350 2.310 2.310 2.310 . 0 0 "[ ]" 1
254 1 16 ASP H 1 16 ASP HB3 . . 3.590 3.210 3.210 3.210 . 0 0 "[ ]" 1
255 1 16 ASP H 1 17 GLY HA2 . . 4.270 4.190 4.190 4.190 . 0 0 "[ ]" 1
256 1 16 ASP H 1 17 GLY HA3 . . 4.490 4.589 4.589 4.589 0.099 1 0 "[ ]" 1
257 1 16 ASP H 1 18 ARG QB . . 5.650 4.507 4.507 4.507 . 0 0 "[ ]" 1
258 1 16 ASP HA 1 18 ARG H . . 4.450 4.461 4.461 4.461 0.011 1 0 "[ ]" 1
259 1 16 ASP HB2 1 17 GLY H . . 4.600 3.627 3.627 3.627 . 0 0 "[ ]" 1
260 1 16 ASP HB3 1 17 GLY H . . 4.600 3.589 3.589 3.589 . 0 0 "[ ]" 1
261 1 17 GLY H 1 18 ARG H . . 3.190 2.346 2.346 2.346 . 0 0 "[ ]" 1
262 1 17 GLY H 1 18 ARG QB . . 5.180 4.486 4.486 4.486 . 0 0 "[ ]" 1
263 1 17 GLY H 1 18 ARG QG . . 5.940 3.671 3.671 3.671 . 0 0 "[ ]" 1
264 1 18 ARG H 1 18 ARG QB . . 3.580 2.624 2.624 2.624 . 0 0 "[ ]" 1
265 1 18 ARG H 1 18 ARG HD2 . . 6.000 4.326 4.326 4.326 . 0 0 "[ ]" 1
266 1 18 ARG H 1 18 ARG HD3 . . 6.000 4.496 4.496 4.496 . 0 0 "[ ]" 1
267 1 18 ARG H 1 18 ARG HG2 . . 4.520 2.415 2.415 2.415 . 0 0 "[ ]" 1
268 1 18 ARG H 1 18 ARG QG . . 4.210 1.977 1.977 1.977 . 0 0 "[ ]" 1
269 1 18 ARG H 1 18 ARG HG3 . . 4.520 2.098 2.098 2.098 . 0 0 "[ ]" 1
270 1 18 ARG H 1 19 CYS H . . 4.340 4.426 4.426 4.426 0.086 1 0 "[ ]" 1
271 1 18 ARG HA 1 19 CYS H . . 2.720 2.233 2.233 2.233 . 0 0 "[ ]" 1
272 1 18 ARG HA 1 19 CYS QB . . 5.180 4.379 4.379 4.379 . 0 0 "[ ]" 1
273 1 18 ARG QB 1 19 CYS H . . 3.890 3.542 3.542 3.542 . 0 0 "[ ]" 1
274 1 18 ARG QD 1 20 LYS QE . . 6.670 4.189 4.189 4.189 . 0 0 "[ ]" 1
275 1 18 ARG QG 1 19 CYS H . . 5.630 4.520 4.520 4.520 . 0 0 "[ ]" 1
276 1 18 ARG HG2 1 19 CYS H . . 6.000 4.780 4.780 4.780 . 0 0 "[ ]" 1
277 1 18 ARG HG3 1 19 CYS H . . 6.000 5.572 5.572 5.572 . 0 0 "[ ]" 1
278 1 19 CYS H 1 19 CYS QB . . 3.500 2.358 2.358 2.358 . 0 0 "[ ]" 1
279 1 19 CYS H 1 20 LYS H . . 4.380 4.253 4.253 4.253 . 0 0 "[ ]" 1
280 1 19 CYS HA 1 20 LYS H . . 2.720 2.285 2.285 2.285 . 0 0 "[ ]" 1
281 1 19 CYS QB 1 20 LYS H . . 4.500 3.758 3.758 3.758 . 0 0 "[ ]" 1
282 1 20 LYS H 1 20 LYS HB2 . . 3.440 2.201 2.201 2.201 . 0 0 "[ ]" 1
283 1 20 LYS H 1 20 LYS HB3 . . 3.440 3.249 3.249 3.249 . 0 0 "[ ]" 1
284 1 20 LYS H 1 20 LYS HG2 . . 5.500 4.435 4.435 4.435 . 0 0 "[ ]" 1
285 1 20 LYS H 1 20 LYS QG . . 5.110 3.575 3.575 3.575 . 0 0 "[ ]" 1
286 1 20 LYS H 1 20 LYS HG3 . . 5.500 3.771 3.771 3.771 . 0 0 "[ ]" 1
287 1 20 LYS H 1 21 PRO HD2 . . 6.000 4.785 4.785 4.785 . 0 0 "[ ]" 1
288 1 20 LYS H 1 21 PRO HD3 . . 6.000 4.823 4.823 4.823 . 0 0 "[ ]" 1
289 1 20 LYS HA 1 21 PRO HD2 . . 3.260 3.031 3.031 3.031 . 0 0 "[ ]" 1
290 1 20 LYS HA 1 21 PRO HD3 . . 3.160 2.212 2.212 2.212 . 0 0 "[ ]" 1
291 1 20 LYS HA 1 21 PRO QG . . 5.790 4.126 4.126 4.126 . 0 0 "[ ]" 1
292 1 20 LYS QB 1 21 PRO HD2 . . 4.350 1.990 1.990 1.990 . 0 0 "[ ]" 1
293 1 20 LYS QB 1 21 PRO HD3 . . 6.160 3.010 3.010 3.010 . 0 0 "[ ]" 1
294 1 20 LYS HB2 1 21 PRO HD2 . . 4.520 3.549 3.549 3.549 . 0 0 "[ ]" 1
295 1 20 LYS HB3 1 21 PRO HD2 . . 4.520 2.001 2.001 2.001 . 0 0 "[ ]" 1
296 1 20 LYS QD 1 21 PRO HD2 . . 6.590 2.742 2.742 2.742 . 0 0 "[ ]" 1
297 1 20 LYS QD 1 21 PRO HD3 . . 6.880 3.824 3.824 3.824 . 0 0 "[ ]" 1
298 1 20 LYS QE 1 21 PRO QG . . 7.210 4.579 4.579 4.579 . 0 0 "[ ]" 1
299 1 20 LYS QG 1 21 PRO HD2 . . 5.200 2.088 2.088 2.088 . 0 0 "[ ]" 1
300 1 20 LYS QG 1 21 PRO HD3 . . 5.790 1.985 1.985 1.985 . 0 0 "[ ]" 1
301 1 20 LYS HG2 1 21 PRO HD2 . . 5.570 2.101 2.101 2.101 . 0 0 "[ ]" 1
302 1 20 LYS HG2 1 21 PRO HD3 . . 6.000 1.997 1.997 1.997 . 0 0 "[ ]" 1
303 1 20 LYS HG3 1 21 PRO HD2 . . 5.570 3.611 3.611 3.611 . 0 0 "[ ]" 1
304 1 20 LYS HG3 1 21 PRO HD3 . . 6.000 3.461 3.461 3.461 . 0 0 "[ ]" 1
305 1 21 PRO HA 1 22 THR H . . 2.690 2.227 2.227 2.227 . 0 0 "[ ]" 1
306 1 21 PRO HA 1 22 THR MG . . 6.240 5.248 5.248 5.248 . 0 0 "[ ]" 1
307 1 21 PRO HA 1 23 PHE H . . 4.240 3.589 3.589 3.589 . 0 0 "[ ]" 1
308 1 21 PRO HB2 1 22 THR H . . 3.770 3.316 3.316 3.316 . 0 0 "[ ]" 1
309 1 21 PRO HB2 1 23 PHE H . . 3.910 2.635 2.635 2.635 . 0 0 "[ ]" 1
310 1 21 PRO HB3 1 22 THR H . . 3.700 3.742 3.742 3.742 0.042 1 0 "[ ]" 1
311 1 21 PRO HB3 1 23 PHE H . . 5.210 3.819 3.819 3.819 . 0 0 "[ ]" 1
312 1 21 PRO HB3 1 23 PHE QE . . 8.120 2.775 2.775 2.775 . 0 0 "[ ]" 1
313 1 21 PRO HD3 1 23 PHE HZ . . 6.000 5.546 5.546 5.546 . 0 0 "[ ]" 1
314 1 21 PRO QG 1 23 PHE HE2 . . 6.880 4.808 4.808 4.808 . 0 0 "[ ]" 1
315 1 22 THR H 1 22 THR HB . . 3.800 2.638 2.638 2.638 . 0 0 "[ ]" 1
316 1 22 THR H 1 22 THR MG . . 4.620 3.827 3.827 3.827 . 0 0 "[ ]" 1
317 1 22 THR H 1 23 PHE H . . 3.300 2.237 2.237 2.237 . 0 0 "[ ]" 1
318 1 22 THR H 1 23 PHE QD . . 8.120 2.616 2.616 2.616 . 0 0 "[ ]" 1
319 1 22 THR HA 1 23 PHE H . . 3.160 3.224 3.224 3.224 0.064 1 0 "[ ]" 1
320 1 22 THR HA 1 23 PHE QD . . 8.120 4.919 4.919 4.919 . 0 0 "[ ]" 1
321 1 22 THR HB 1 23 PHE H . . 3.800 3.837 3.837 3.837 0.037 1 0 "[ ]" 1
322 1 22 THR MG 1 23 PHE H . . 6.670 4.392 4.392 4.392 . 0 0 "[ ]" 1
323 1 22 THR MG 1 23 PHE QD . . 9.150 5.054 5.054 5.054 . 0 0 "[ ]" 1
324 1 22 THR MG 1 23 PHE QE . . 9.150 6.298 6.298 6.298 . 0 0 "[ ]" 1
325 1 23 PHE H 1 23 PHE HB2 . . 3.910 3.542 3.542 3.542 . 0 0 "[ ]" 1
326 1 23 PHE H 1 23 PHE HB3 . . 3.910 3.058 3.058 3.058 . 0 0 "[ ]" 1
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