NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
400606 |
1v4z   |
6017 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1v4z
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 174
_Distance_constraint_stats_list.Viol_count 40
_Distance_constraint_stats_list.Viol_total 4.631
_Distance_constraint_stats_list.Viol_max 0.565
_Distance_constraint_stats_list.Viol_rms 0.0807
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0266
_Distance_constraint_stats_list.Viol_average_violations_only 0.1158
_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 LYS 0.415 0.415 1 0 "[ ]"
1 4 ILE 0.885 0.565 1 1 [+]
1 5 SER 0.231 0.198 1 0 "[ ]"
1 6 SER 0.329 0.264 1 0 "[ ]"
1 7 PRO 0.213 0.172 1 0 "[ ]"
1 8 THR 0.367 0.186 1 0 "[ ]"
1 9 GLU 0.495 0.264 1 0 "[ ]"
1 10 THR 0.040 0.038 1 0 "[ ]"
1 11 GLU 0.383 0.218 1 0 "[ ]"
1 12 ARG 0.830 0.391 1 0 "[ ]"
1 13 CYS 0.185 0.077 1 0 "[ ]"
1 14 ILE 0.440 0.218 1 0 "[ ]"
1 15 GLU 0.657 0.459 1 0 "[ ]"
1 16 SER 0.135 0.097 1 0 "[ ]"
1 17 LEU 0.073 0.050 1 0 "[ ]"
1 18 ILE 0.705 0.459 1 0 "[ ]"
1 19 ALA 0.120 0.120 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 3 LYS H 1 3 LYS HB2 3.580 2.870 4.290 3.530 3.530 3.530 . 0 0 "[ ]" 1
2 1 3 LYS H 1 3 LYS HB3 3.350 2.700 4.000 2.285 2.285 2.285 0.415 1 0 "[ ]" 1
3 1 3 LYS H 1 3 LYS QG 3.560 2.750 4.370 2.981 2.981 2.981 . 0 0 "[ ]" 1
4 1 3 LYS HA 1 4 ILE H 2.790 2.260 3.310 2.288 2.288 2.288 . 0 0 "[ ]" 1
5 1 3 LYS HB3 1 4 ILE H 3.750 3.000 4.500 4.107 4.107 4.107 . 0 0 "[ ]" 1
6 1 3 LYS QG 1 4 ILE H 4.010 3.070 4.950 3.922 3.922 3.922 . 0 0 "[ ]" 1
7 1 4 ILE H 1 4 ILE HB 2.870 2.320 3.410 3.492 3.492 3.492 0.082 1 0 "[ ]" 1
8 1 4 ILE H 1 4 ILE MD 4.450 3.290 5.600 2.725 2.725 2.725 0.565 1 1 [+] 1
9 1 4 ILE H 1 4 ILE HG12 3.330 2.680 3.980 2.639 2.639 2.639 0.041 1 0 "[ ]" 1
10 1 4 ILE H 1 4 ILE HG13 3.480 2.800 4.160 4.147 4.147 4.147 . 0 0 "[ ]" 1
11 1 4 ILE H 1 4 ILE MG 3.750 2.810 4.680 3.958 3.958 3.958 . 0 0 "[ ]" 1
12 1 4 ILE HA 1 5 SER H 2.550 2.070 3.030 2.608 2.608 2.608 . 0 0 "[ ]" 1
13 1 4 ILE HA 1 6 SER H 4.460 3.450 5.480 3.883 3.883 3.883 . 0 0 "[ ]" 1
14 1 4 ILE HB 1 5 SER H 3.430 2.760 4.100 4.298 4.298 4.298 0.198 1 0 "[ ]" 1
15 1 4 ILE HG12 1 5 SER H 4.210 3.300 5.120 5.002 5.002 5.002 . 0 0 "[ ]" 1
16 1 4 ILE MG 1 5 SER H 3.660 2.740 4.580 3.879 3.879 3.879 . 0 0 "[ ]" 1
17 1 4 ILE MG 1 6 SER H 4.390 3.260 5.520 4.049 4.049 4.049 . 0 0 "[ ]" 1
18 1 5 SER H 1 5 SER QB 3.200 2.460 3.930 2.489 2.489 2.489 . 0 0 "[ ]" 1
19 1 5 SER H 1 6 SER H 3.540 2.840 4.240 2.807 2.807 2.807 0.033 1 0 "[ ]" 1
20 1 5 SER HA 1 5 SER QB 2.580 . 3.210 2.201 2.201 2.201 . 0 0 "[ ]" 1
21 1 5 SER HA 1 6 SER H 3.760 3.000 4.520 3.606 3.606 3.606 . 0 0 "[ ]" 1
22 1 5 SER QB 1 6 SER H 3.490 2.690 4.280 3.220 3.220 3.220 . 0 0 "[ ]" 1
23 1 6 SER H 1 6 SER HB2 3.410 2.740 4.080 3.761 3.761 3.761 . 0 0 "[ ]" 1
24 1 6 SER H 1 6 SER HB3 3.600 2.890 4.310 3.081 3.081 3.081 . 0 0 "[ ]" 1
25 1 6 SER H 1 9 GLU QB 3.710 2.860 4.560 3.527 3.527 3.527 . 0 0 "[ ]" 1
26 1 6 SER H 1 9 GLU QG 4.240 3.220 5.250 2.956 2.956 2.956 0.264 1 0 "[ ]" 1
27 1 6 SER HA 1 6 SER HB2 2.100 . 2.500 2.483 2.483 2.483 . 0 0 "[ ]" 1
28 1 6 SER HA 1 6 SER HB3 2.680 2.140 3.220 2.463 2.463 2.463 . 0 0 "[ ]" 1
29 1 6 SER HA 1 7 PRO QD 2.250 . 2.790 2.090 2.090 2.090 . 0 0 "[ ]" 1
30 1 6 SER HA 1 7 PRO HG2 3.650 2.810 4.490 4.522 4.522 4.522 0.032 1 0 "[ ]" 1
31 1 6 SER HB3 1 8 THR H 3.920 3.110 4.720 4.396 4.396 4.396 . 0 0 "[ ]" 1
32 1 7 PRO HA 1 8 THR H 3.450 2.770 4.120 3.536 3.536 3.536 . 0 0 "[ ]" 1
33 1 7 PRO HA 1 10 THR HB 3.100 2.450 3.750 3.600 3.600 3.600 . 0 0 "[ ]" 1
34 1 7 PRO HA 1 10 THR MG 4.130 2.930 5.330 4.426 4.426 4.426 . 0 0 "[ ]" 1
35 1 7 PRO HB2 1 8 THR H 3.870 3.080 4.660 3.479 3.479 3.479 . 0 0 "[ ]" 1
36 1 7 PRO QD 1 8 THR H 3.620 2.790 4.450 2.618 2.618 2.618 0.172 1 0 "[ ]" 1
37 1 7 PRO HG2 1 8 THR H 3.230 2.610 3.850 2.601 2.601 2.601 0.009 1 0 "[ ]" 1
38 1 7 PRO HG3 1 8 THR H 3.500 2.810 4.190 4.053 4.053 4.053 . 0 0 "[ ]" 1
39 1 8 THR H 1 8 THR HA 3.250 2.630 3.870 2.843 2.843 2.843 . 0 0 "[ ]" 1
40 1 8 THR H 1 8 THR HB 3.480 2.790 4.170 3.543 3.543 3.543 . 0 0 "[ ]" 1
41 1 8 THR H 1 8 THR MG 3.120 2.330 3.910 2.144 2.144 2.144 0.186 1 0 "[ ]" 1
42 1 8 THR H 1 9 GLU H 3.170 2.570 3.770 2.752 2.752 2.752 . 0 0 "[ ]" 1
43 1 8 THR HA 1 8 THR MG 2.610 . 3.330 2.259 2.259 2.259 . 0 0 "[ ]" 1
44 1 8 THR HA 1 9 GLU H 3.040 2.460 3.620 3.556 3.556 3.556 . 0 0 "[ ]" 1
45 1 8 THR HA 1 11 GLU H 4.190 3.290 5.090 3.381 3.381 3.381 . 0 0 "[ ]" 1
46 1 8 THR HA 1 11 GLU QB 3.170 2.400 3.940 2.456 2.456 2.456 . 0 0 "[ ]" 1
47 1 8 THR HB 1 9 GLU H 3.290 2.660 3.930 3.655 3.655 3.655 . 0 0 "[ ]" 1
48 1 8 THR MG 1 9 GLU H 3.810 2.860 4.760 3.974 3.974 3.974 . 0 0 "[ ]" 1
49 1 9 GLU H 1 9 GLU HA 2.520 2.040 3.000 2.865 2.865 2.865 . 0 0 "[ ]" 1
50 1 9 GLU H 1 9 GLU QB 2.790 2.140 3.440 2.302 2.302 2.302 . 0 0 "[ ]" 1
51 1 9 GLU H 1 9 GLU QG 3.060 2.360 3.760 2.148 2.148 2.148 0.212 1 0 "[ ]" 1
52 1 9 GLU H 1 10 THR H 2.900 2.350 3.450 2.739 2.739 2.739 . 0 0 "[ ]" 1
53 1 9 GLU HA 1 9 GLU QB 2.570 . 3.200 2.420 2.420 2.420 . 0 0 "[ ]" 1
54 1 9 GLU HA 1 9 GLU QG 2.860 2.160 3.560 2.691 2.691 2.691 . 0 0 "[ ]" 1
55 1 9 GLU HA 1 12 ARG H 3.000 2.430 3.570 3.586 3.586 3.586 0.016 1 0 "[ ]" 1
56 1 9 GLU HA 1 12 ARG QB 2.820 2.130 3.510 2.706 2.706 2.706 . 0 0 "[ ]" 1
57 1 9 GLU QB 1 10 THR H 3.160 2.440 3.880 2.437 2.437 2.437 0.003 1 0 "[ ]" 1
58 1 9 GLU QG 1 10 THR H 3.680 2.830 4.530 4.036 4.036 4.036 . 0 0 "[ ]" 1
59 1 10 THR H 1 10 THR HA 2.830 2.290 3.360 2.865 2.865 2.865 . 0 0 "[ ]" 1
60 1 10 THR H 1 10 THR HB 2.710 2.200 3.220 2.816 2.816 2.816 . 0 0 "[ ]" 1
61 1 10 THR H 1 10 THR MG 3.320 2.480 4.160 3.595 3.595 3.595 . 0 0 "[ ]" 1
62 1 10 THR H 1 11 GLU H 2.760 2.240 3.280 2.683 2.683 2.683 . 0 0 "[ ]" 1
63 1 10 THR HA 1 10 THR HB 2.560 2.040 3.080 3.004 3.004 3.004 . 0 0 "[ ]" 1
64 1 10 THR HA 1 10 THR MG 2.710 . 3.450 2.204 2.204 2.204 . 0 0 "[ ]" 1
65 1 10 THR HA 1 13 CYS H 3.390 2.730 4.050 3.218 3.218 3.218 . 0 0 "[ ]" 1
66 1 10 THR HA 1 13 CYS HB2 3.540 2.750 4.330 4.368 4.368 4.368 0.038 1 0 "[ ]" 1
67 1 10 THR HA 1 13 CYS HB3 3.250 2.550 3.940 3.118 3.118 3.118 . 0 0 "[ ]" 1
68 1 10 THR HB 1 11 GLU H 3.030 2.450 3.600 2.615 2.615 2.615 . 0 0 "[ ]" 1
69 1 10 THR MG 1 11 GLU H 3.750 2.810 4.690 3.914 3.914 3.914 . 0 0 "[ ]" 1
70 1 10 THR MG 1 13 CYS H 4.200 3.130 5.260 4.418 4.418 4.418 . 0 0 "[ ]" 1
71 1 11 GLU H 1 11 GLU HA 2.620 2.120 3.120 2.852 2.852 2.852 . 0 0 "[ ]" 1
72 1 11 GLU H 1 11 GLU QB 2.710 2.080 3.340 2.184 2.184 2.184 . 0 0 "[ ]" 1
73 1 11 GLU H 1 11 GLU QG 3.160 2.430 3.880 2.484 2.484 2.484 . 0 0 "[ ]" 1
74 1 11 GLU H 1 12 ARG H 2.880 2.340 3.420 2.662 2.662 2.662 . 0 0 "[ ]" 1
75 1 11 GLU HA 1 11 GLU QB 2.630 . 3.280 2.464 2.464 2.464 . 0 0 "[ ]" 1
76 1 11 GLU HA 1 11 GLU QG 2.940 2.230 3.650 2.300 2.300 2.300 . 0 0 "[ ]" 1
77 1 11 GLU HA 1 12 ARG H 2.810 2.270 3.350 3.515 3.515 3.515 0.165 1 0 "[ ]" 1
78 1 11 GLU HA 1 14 ILE H 3.090 2.500 3.680 3.569 3.569 3.569 . 0 0 "[ ]" 1
79 1 11 GLU HA 1 14 ILE HB 2.950 2.340 3.560 2.856 2.856 2.856 . 0 0 "[ ]" 1
80 1 11 GLU HA 1 14 ILE MD 3.550 2.590 4.510 2.372 2.372 2.372 0.218 1 0 "[ ]" 1
81 1 11 GLU HA 1 14 ILE HG13 4.180 3.060 5.300 3.972 3.972 3.972 . 0 0 "[ ]" 1
82 1 11 GLU HA 1 14 ILE MG 4.330 3.020 5.650 4.133 4.133 4.133 . 0 0 "[ ]" 1
83 1 11 GLU QB 1 12 ARG H 3.080 2.370 3.780 2.623 2.623 2.623 . 0 0 "[ ]" 1
84 1 11 GLU QG 1 12 ARG H 3.870 2.970 4.760 4.258 4.258 4.258 . 0 0 "[ ]" 1
85 1 12 ARG H 1 12 ARG HA 2.960 2.400 3.520 2.904 2.904 2.904 . 0 0 "[ ]" 1
86 1 12 ARG H 1 12 ARG QB 2.710 2.070 3.340 2.029 2.029 2.029 0.041 1 0 "[ ]" 1
87 1 12 ARG H 1 12 ARG QD 4.080 3.120 5.040 4.329 4.329 4.329 . 0 0 "[ ]" 1
88 1 12 ARG H 1 12 ARG QG 3.230 2.490 3.970 2.912 2.912 2.912 . 0 0 "[ ]" 1
89 1 12 ARG H 1 13 CYS H 2.790 2.260 3.310 2.572 2.572 2.572 . 0 0 "[ ]" 1
90 1 12 ARG HA 1 12 ARG QD 3.380 2.540 4.220 2.498 2.498 2.498 0.042 1 0 "[ ]" 1
91 1 12 ARG HA 1 12 ARG QG 2.990 2.260 3.720 2.300 2.300 2.300 . 0 0 "[ ]" 1
92 1 12 ARG HA 1 13 CYS H 2.960 2.400 3.520 3.555 3.555 3.555 0.035 1 0 "[ ]" 1
93 1 12 ARG HA 1 15 GLU H 3.890 3.090 4.690 3.679 3.679 3.679 . 0 0 "[ ]" 1
94 1 12 ARG HA 1 15 GLU QB 3.040 2.290 3.790 2.651 2.651 2.651 . 0 0 "[ ]" 1
95 1 12 ARG QB 1 12 ARG QD 3.080 2.210 3.940 2.069 2.069 2.069 0.141 1 0 "[ ]" 1
96 1 12 ARG QB 1 12 ARG HE 4.150 3.170 5.140 3.452 3.452 3.452 . 0 0 "[ ]" 1
97 1 12 ARG QB 1 13 CYS H 3.090 2.380 3.800 2.833 2.833 2.833 . 0 0 "[ ]" 1
98 1 12 ARG HE 1 12 ARG QG 4.200 3.200 5.200 2.809 2.809 2.809 0.391 1 0 "[ ]" 1
99 1 13 CYS H 1 13 CYS HA 3.010 2.440 3.590 2.933 2.933 2.933 . 0 0 "[ ]" 1
100 1 13 CYS H 1 13 CYS HB2 3.200 2.580 3.820 3.572 3.572 3.572 . 0 0 "[ ]" 1
101 1 13 CYS H 1 13 CYS HB3 2.980 2.410 3.550 2.333 2.333 2.333 0.077 1 0 "[ ]" 1
102 1 13 CYS H 1 14 ILE H 2.950 2.390 3.510 2.460 2.460 2.460 . 0 0 "[ ]" 1
103 1 13 CYS HA 1 14 ILE H 3.190 2.580 3.800 3.523 3.523 3.523 . 0 0 "[ ]" 1
104 1 13 CYS HA 1 16 SER H 3.830 3.040 4.620 3.706 3.706 3.706 . 0 0 "[ ]" 1
105 1 13 CYS HA 1 16 SER HB3 3.210 2.520 3.900 3.900 3.900 3.900 . 0 0 "[ ]" 1
106 1 13 CYS HB2 1 14 ILE H 3.420 2.750 4.090 4.125 4.125 4.125 0.035 1 0 "[ ]" 1
107 1 13 CYS HB3 1 14 ILE H 3.260 2.630 3.890 3.821 3.821 3.821 . 0 0 "[ ]" 1
108 1 14 ILE H 1 14 ILE HA 2.830 2.290 3.370 2.926 2.926 2.926 . 0 0 "[ ]" 1
109 1 14 ILE H 1 14 ILE HB 2.560 2.080 3.040 2.318 2.318 2.318 . 0 0 "[ ]" 1
110 1 14 ILE H 1 14 ILE MD 3.770 2.830 4.710 3.329 3.329 3.329 . 0 0 "[ ]" 1
111 1 14 ILE H 1 14 ILE HG12 3.010 2.440 3.590 3.642 3.642 3.642 0.052 1 0 "[ ]" 1
112 1 14 ILE H 1 14 ILE HG13 2.850 2.310 3.390 2.274 2.274 2.274 0.036 1 0 "[ ]" 1
113 1 14 ILE H 1 15 GLU H 2.750 2.230 3.270 2.498 2.498 2.498 . 0 0 "[ ]" 1
114 1 14 ILE HA 1 14 ILE HB 2.660 2.120 3.190 3.042 3.042 3.042 . 0 0 "[ ]" 1
115 1 14 ILE HA 1 14 ILE HG12 2.920 2.320 3.520 2.603 2.603 2.603 . 0 0 "[ ]" 1
116 1 14 ILE HA 1 14 ILE HG13 3.130 2.470 3.790 2.831 2.831 2.831 . 0 0 "[ ]" 1
117 1 14 ILE HA 1 14 ILE MG 2.870 2.090 3.650 2.411 2.411 2.411 . 0 0 "[ ]" 1
118 1 14 ILE HA 1 15 GLU H 2.960 2.400 3.520 3.564 3.564 3.564 0.044 1 0 "[ ]" 1
119 1 14 ILE HA 1 17 LEU H 3.480 2.790 4.170 3.590 3.590 3.590 . 0 0 "[ ]" 1
120 1 14 ILE HA 1 17 LEU HG 3.560 2.750 4.370 4.133 4.133 4.133 . 0 0 "[ ]" 1
121 1 14 ILE HB 1 15 GLU H 2.890 2.340 3.440 2.408 2.408 2.408 . 0 0 "[ ]" 1
122 1 14 ILE MD 1 15 GLU H 4.260 3.170 5.350 4.242 4.242 4.242 . 0 0 "[ ]" 1
123 1 14 ILE HG12 1 15 GLU H 4.040 3.190 4.890 4.945 4.945 4.945 0.055 1 0 "[ ]" 1
124 1 14 ILE HG13 1 15 GLU H 3.810 3.040 4.580 4.232 4.232 4.232 . 0 0 "[ ]" 1
125 1 14 ILE MG 1 15 GLU H 3.330 2.490 4.170 3.229 3.229 3.229 . 0 0 "[ ]" 1
126 1 15 GLU H 1 15 GLU HA 2.730 2.210 3.250 2.854 2.854 2.854 . 0 0 "[ ]" 1
127 1 15 GLU H 1 15 GLU QB 2.710 2.080 3.340 2.133 2.133 2.133 . 0 0 "[ ]" 1
128 1 15 GLU H 1 15 GLU HG2 3.410 2.740 4.080 3.799 3.799 3.799 . 0 0 "[ ]" 1
129 1 15 GLU H 1 15 GLU HG3 3.150 2.550 3.750 2.551 2.551 2.551 . 0 0 "[ ]" 1
130 1 15 GLU H 1 16 SER H 2.880 2.330 3.430 2.769 2.769 2.769 . 0 0 "[ ]" 1
131 1 15 GLU HA 1 15 GLU QB 2.680 2.020 3.340 2.482 2.482 2.482 . 0 0 "[ ]" 1
132 1 15 GLU HA 1 15 GLU HG2 3.070 2.430 3.710 2.427 2.427 2.427 0.003 1 0 "[ ]" 1
133 1 15 GLU HA 1 15 GLU HG3 3.260 2.560 3.960 2.677 2.677 2.677 . 0 0 "[ ]" 1
134 1 15 GLU HA 1 18 ILE H 3.710 2.970 4.460 3.591 3.591 3.591 . 0 0 "[ ]" 1
135 1 15 GLU HA 1 18 ILE HB 3.800 2.890 4.720 2.801 2.801 2.801 0.089 1 0 "[ ]" 1
136 1 15 GLU HA 1 18 ILE MD 3.760 2.720 4.800 2.261 2.261 2.261 0.459 1 0 "[ ]" 1
137 1 15 GLU HA 1 18 ILE HG12 3.960 2.970 4.960 4.840 4.840 4.840 . 0 0 "[ ]" 1
138 1 15 GLU HA 1 18 ILE HG13 3.270 2.570 3.970 3.978 3.978 3.978 0.008 1 0 "[ ]" 1
139 1 15 GLU HA 1 18 ILE MG 3.680 2.670 4.690 3.971 3.971 3.971 . 0 0 "[ ]" 1
140 1 15 GLU QB 1 16 SER H 3.220 2.480 3.960 2.616 2.616 2.616 . 0 0 "[ ]" 1
141 1 15 GLU HG2 1 16 SER H 4.180 3.280 5.080 5.078 5.078 5.078 . 0 0 "[ ]" 1
142 1 15 GLU HG3 1 16 SER H 4.160 3.270 5.040 4.647 4.647 4.647 . 0 0 "[ ]" 1
143 1 16 SER H 1 16 SER HA 3.250 2.630 3.870 2.879 2.879 2.879 . 0 0 "[ ]" 1
144 1 16 SER H 1 16 SER HB2 2.880 2.340 3.430 3.527 3.527 3.527 0.097 1 0 "[ ]" 1
145 1 16 SER H 1 16 SER HB3 3.250 2.630 3.870 2.592 2.592 2.592 0.038 1 0 "[ ]" 1
146 1 16 SER HA 1 16 SER HB2 2.370 . 2.840 2.524 2.524 2.524 . 0 0 "[ ]" 1
147 1 16 SER HA 1 16 SER HB3 2.460 . 2.950 2.425 2.425 2.425 . 0 0 "[ ]" 1
148 1 16 SER HA 1 19 ALA MB 2.510 . 3.210 2.679 2.679 2.679 . 0 0 "[ ]" 1
149 1 16 SER HB3 1 17 LEU H 4.000 3.170 4.830 3.956 3.956 3.956 . 0 0 "[ ]" 1
150 1 17 LEU H 1 17 LEU HA 3.050 2.470 3.630 2.876 2.876 2.876 . 0 0 "[ ]" 1
151 1 17 LEU H 1 17 LEU HB2 2.770 2.250 3.290 2.227 2.227 2.227 0.023 1 0 "[ ]" 1
152 1 17 LEU H 1 17 LEU HB3 3.280 2.640 3.910 3.519 3.519 3.519 . 0 0 "[ ]" 1
153 1 17 LEU H 1 17 LEU MD1 3.810 2.860 4.760 3.331 3.331 3.331 . 0 0 "[ ]" 1
154 1 17 LEU H 1 17 LEU MD2 3.860 2.890 4.820 3.757 3.757 3.757 . 0 0 "[ ]" 1
155 1 17 LEU H 1 17 LEU HG 2.910 2.360 3.460 2.456 2.456 2.456 . 0 0 "[ ]" 1
156 1 17 LEU H 1 18 ILE H 2.560 2.080 3.040 2.657 2.657 2.657 . 0 0 "[ ]" 1
157 1 17 LEU HA 1 17 LEU HB2 3.020 2.400 3.640 3.025 3.025 3.025 . 0 0 "[ ]" 1
158 1 17 LEU HA 1 17 LEU HB3 2.820 2.240 3.390 2.602 2.602 2.602 . 0 0 "[ ]" 1
159 1 17 LEU HA 1 17 LEU MD2 2.830 2.060 3.600 2.010 2.010 2.010 0.050 1 0 "[ ]" 1
160 1 17 LEU HA 1 17 LEU HG 2.850 2.270 3.430 2.660 2.660 2.660 . 0 0 "[ ]" 1
161 1 17 LEU HA 1 18 ILE H 3.450 2.770 4.120 3.550 3.550 3.550 . 0 0 "[ ]" 1
162 1 17 LEU HB2 1 18 ILE H 3.310 2.670 3.950 2.728 2.728 2.728 . 0 0 "[ ]" 1
163 1 17 LEU HB3 1 18 ILE H 3.620 2.900 4.340 3.530 3.530 3.530 . 0 0 "[ ]" 1
164 1 17 LEU HG 1 18 ILE H 4.040 3.190 4.880 4.542 4.542 4.542 . 0 0 "[ ]" 1
165 1 18 ILE H 1 18 ILE HA 2.580 2.100 3.060 2.897 2.897 2.897 . 0 0 "[ ]" 1
166 1 18 ILE H 1 18 ILE HB 2.910 2.360 3.460 2.285 2.285 2.285 0.075 1 0 "[ ]" 1
167 1 18 ILE H 1 18 ILE MD 3.690 2.760 4.620 3.203 3.203 3.203 . 0 0 "[ ]" 1
168 1 18 ILE H 1 18 ILE HG12 3.120 2.520 3.720 3.741 3.741 3.741 0.021 1 0 "[ ]" 1
169 1 18 ILE H 1 18 ILE HG13 2.960 2.400 3.520 2.347 2.347 2.347 0.053 1 0 "[ ]" 1
170 1 18 ILE HA 1 18 ILE HG12 3.230 2.540 3.920 2.665 2.665 2.665 . 0 0 "[ ]" 1
171 1 18 ILE HA 1 18 ILE MG 2.700 . 3.440 2.509 2.509 2.509 . 0 0 "[ ]" 1
172 1 18 ILE MG 1 19 ALA H 3.150 2.350 3.950 3.190 3.190 3.190 . 0 0 "[ ]" 1
173 1 19 ALA H 1 19 ALA HA 2.960 2.400 3.520 2.892 2.892 2.892 . 0 0 "[ ]" 1
174 1 19 ALA H 1 19 ALA MB 3.060 2.270 3.850 2.150 2.150 2.150 0.120 1 0 "[ ]" 1
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