NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
384293 |
1kdl   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1kdl
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 215
_Distance_constraint_stats_list.Viol_count 114
_Distance_constraint_stats_list.Viol_total 41.222
_Distance_constraint_stats_list.Viol_max 2.284
_Distance_constraint_stats_list.Viol_rms 0.3872
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1917
_Distance_constraint_stats_list.Viol_average_violations_only 0.3616
_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 ASP 0.150 0.150 1 0 "[ ]"
1 2 ASN 0.236 0.096 1 0 "[ ]"
1 3 PHE 0.902 0.244 1 0 "[ ]"
1 4 MET 0.313 0.136 1 0 "[ ]"
1 5 LYS 4.561 1.165 1 1 [+]
1 6 ASP 0.292 0.120 1 0 "[ ]"
1 7 VAL 9.171 2.071 1 1 [+]
1 8 LEU 5.781 2.071 1 1 [+]
1 9 ARG 1.644 0.755 1 1 [+]
1 10 LEU 7.835 2.284 1 1 [+]
1 11 ILE 9.007 2.119 1 1 [+]
1 12 GLU 0.513 0.391 1 0 "[ ]"
1 13 GLN 0.465 0.137 1 0 "[ ]"
1 14 TYR 2.410 0.786 1 1 [+]
1 15 VAL 9.012 2.119 1 1 [+]
1 16 SER 2.347 0.870 1 1 [+]
1 17 SER 1.276 0.545 1 1 [+]
1 18 HIS 0.395 0.137 1 0 "[ ]"
1 19 THR 2.907 1.195 1 1 [+]
1 20 HIS 0.000 0.000 . 0 "[ ]"
1 21 ALA 0.612 0.612 1 1 [+]
1 22 MET 0.262 0.262 1 0 "[ ]"
1 23 LYS 0.294 0.294 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 1 ASP HA 1 1 ASP QB 2.620 2.610 3.230 2.460 2.460 2.460 0.150 1 0 "[ ]" 1
2 1 2 ASN HA 1 2 ASN HB3 3.440 2.890 3.610 2.831 2.831 2.831 0.059 1 0 "[ ]" 1
3 1 2 ASN HA 1 3 PHE H 2.910 2.860 2.940 2.950 2.950 2.950 0.010 1 0 "[ ]" 1
4 1 2 ASN HA 1 5 LYS HB2 3.280 2.990 3.410 3.409 3.409 3.409 . 0 0 "[ ]" 1
5 1 2 ASN HA 1 5 LYS HB3 4.330 4.130 4.740 4.750 4.750 4.750 0.010 1 0 "[ ]" 1
6 1 2 ASN HA 1 6 ASP H 4.680 4.120 5.550 5.381 5.381 5.381 . 0 0 "[ ]" 1
7 1 2 ASN HB2 1 2 ASN HD21 2.580 2.560 3.050 3.111 3.111 3.111 0.061 1 0 "[ ]" 1
8 1 2 ASN HB2 1 2 ASN HD22 4.020 4.000 4.530 3.904 3.904 3.904 0.096 1 0 "[ ]" 1
9 1 2 ASN HB3 1 3 PHE H 4.260 3.800 5.070 4.213 4.213 4.213 . 0 0 "[ ]" 1
10 1 2 ASN HB3 1 5 LYS H 4.570 3.950 5.250 4.439 4.439 4.439 . 0 0 "[ ]" 1
11 1 3 PHE H 1 3 PHE HA 3.200 2.990 3.300 2.973 2.973 2.973 0.017 1 0 "[ ]" 1
12 1 3 PHE H 1 3 PHE HB2 3.270 3.180 3.310 2.936 2.936 2.936 0.244 1 0 "[ ]" 1
13 1 3 PHE H 1 3 PHE HB3 3.150 2.950 3.190 2.818 2.818 2.818 0.132 1 0 "[ ]" 1
14 1 3 PHE H 1 4 MET H 2.940 2.740 3.010 2.604 2.604 2.604 0.136 1 0 "[ ]" 1
15 1 3 PHE HA 1 3 PHE HB2 3.120 2.800 3.400 2.587 2.587 2.587 0.213 1 0 "[ ]" 1
16 1 3 PHE HA 1 3 PHE HB3 2.920 2.570 2.950 3.056 3.056 3.056 0.106 1 0 "[ ]" 1
17 1 3 PHE HA 1 4 MET H 3.020 2.170 3.470 3.494 3.494 3.494 0.024 1 0 "[ ]" 1
18 1 3 PHE HB3 1 4 MET H 3.850 3.250 4.280 3.230 3.230 3.230 0.020 1 0 "[ ]" 1
19 1 4 MET H 1 4 MET HA 2.710 2.270 2.800 2.888 2.888 2.888 0.088 1 0 "[ ]" 1
20 1 4 MET H 1 4 MET HG2 2.840 2.590 3.370 2.730 2.730 2.730 . 0 0 "[ ]" 1
21 1 4 MET H 1 4 MET HG3 2.670 2.390 3.910 3.861 3.861 3.861 . 0 0 "[ ]" 1
22 1 4 MET H 1 5 LYS H 2.660 . 2.780 2.430 2.430 2.430 . 0 0 "[ ]" 1
23 1 4 MET H 1 6 ASP H 3.850 2.550 4.670 4.118 4.118 4.118 . 0 0 "[ ]" 1
24 1 4 MET HA 1 4 MET HG2 2.840 2.630 4.400 2.720 2.720 2.720 . 0 0 "[ ]" 1
25 1 4 MET HA 1 4 MET HG3 2.940 2.520 4.270 3.626 3.626 3.626 . 0 0 "[ ]" 1
26 1 4 MET HA 1 5 LYS H 3.440 3.290 3.750 3.516 3.516 3.516 . 0 0 "[ ]" 1
27 1 4 MET HA 1 7 VAL H 2.430 2.340 2.680 2.725 2.725 2.725 0.045 1 0 "[ ]" 1
28 1 4 MET HA 1 7 VAL HB 2.310 . 2.360 2.268 2.268 2.268 . 0 0 "[ ]" 1
29 1 4 MET HA 1 8 LEU H 3.650 3.090 5.230 3.479 3.479 3.479 . 0 0 "[ ]" 1
30 1 5 LYS H 1 5 LYS HA 2.650 2.380 2.800 2.818 2.818 2.818 0.018 1 0 "[ ]" 1
31 1 5 LYS H 1 5 LYS HB2 2.550 2.350 3.590 2.271 2.271 2.271 0.079 1 0 "[ ]" 1
32 1 5 LYS H 1 5 LYS QD 4.610 4.160 5.330 4.340 4.340 4.340 . 0 0 "[ ]" 1
33 1 5 LYS H 1 5 LYS QG 4.420 4.300 5.450 3.822 3.822 3.822 0.478 1 0 "[ ]" 1
34 1 5 LYS H 1 6 ASP H 2.670 2.320 2.790 2.774 2.774 2.774 . 0 0 "[ ]" 1
35 1 5 LYS HA 1 5 LYS HB2 2.950 2.870 3.620 2.761 2.761 2.761 0.109 1 0 "[ ]" 1
36 1 5 LYS HA 1 5 LYS HB3 2.400 2.040 2.800 2.957 2.957 2.957 0.157 1 0 "[ ]" 1
37 1 5 LYS HA 1 5 LYS QD 4.510 4.310 5.830 3.909 3.909 3.909 0.401 1 0 "[ ]" 1
38 1 5 LYS HA 1 5 LYS QG 2.540 2.460 3.310 2.212 2.212 2.212 0.248 1 0 "[ ]" 1
39 1 5 LYS HA 1 8 LEU H 3.460 . 5.250 3.598 3.598 3.598 . 0 0 "[ ]" 1
40 1 5 LYS HA 1 8 LEU QB 3.820 3.270 3.890 2.592 2.592 2.592 0.678 1 1 [+] 1
41 1 5 LYS HA 1 8 LEU QD 4.950 4.600 5.120 3.435 3.435 3.435 1.165 1 1 [+] 1
42 1 5 LYS HA 1 9 ARG H 3.480 3.100 4.030 4.040 4.040 4.040 0.010 1 0 "[ ]" 1
43 1 5 LYS HB2 1 5 LYS QE 4.050 3.780 5.040 4.075 4.075 4.075 . 0 0 "[ ]" 1
44 1 5 LYS HB3 1 5 LYS QD 3.070 2.470 3.230 2.400 2.400 2.400 0.070 1 0 "[ ]" 1
45 1 5 LYS HB3 1 5 LYS QG 2.730 2.660 2.880 2.337 2.337 2.337 0.323 1 0 "[ ]" 1
46 1 5 LYS QD 1 5 LYS QE 2.380 2.350 3.320 2.052 2.052 2.052 0.298 1 0 "[ ]" 1
47 1 5 LYS QE 1 5 LYS QG 2.900 2.640 3.910 2.123 2.123 2.123 0.517 1 1 [+] 1
48 1 6 ASP H 1 6 ASP HA 2.710 2.340 2.750 2.870 2.870 2.870 0.120 1 0 "[ ]" 1
49 1 6 ASP H 1 6 ASP HB2 2.710 2.500 2.800 2.468 2.468 2.468 0.032 1 0 "[ ]" 1
50 1 6 ASP H 1 6 ASP HB3 3.370 2.790 3.710 2.777 2.777 2.777 0.013 1 0 "[ ]" 1
51 1 6 ASP H 1 7 VAL H 2.290 . 2.840 2.628 2.628 2.628 . 0 0 "[ ]" 1
52 1 6 ASP HA 1 7 VAL H 3.680 3.270 3.830 3.604 3.604 3.604 . 0 0 "[ ]" 1
53 1 6 ASP HA 1 8 LEU H 4.340 4.140 5.280 4.864 4.864 4.864 . 0 0 "[ ]" 1
54 1 6 ASP HA 1 9 ARG H 3.060 2.900 4.660 3.592 3.592 3.592 . 0 0 "[ ]" 1
55 1 6 ASP HA 1 9 ARG HG3 4.340 3.340 4.590 4.645 4.645 4.645 0.055 1 0 "[ ]" 1
56 1 6 ASP HB2 1 7 VAL H 3.550 3.340 3.810 3.819 3.819 3.819 0.009 1 0 "[ ]" 1
57 1 6 ASP HB3 1 7 VAL H 3.400 2.750 3.540 2.687 2.687 2.687 0.063 1 0 "[ ]" 1
58 1 7 VAL H 1 7 VAL HA 2.550 . 2.640 2.814 2.814 2.814 0.174 1 0 "[ ]" 1
59 1 7 VAL H 1 7 VAL HB 3.360 2.310 3.990 2.275 2.275 2.275 0.035 1 0 "[ ]" 1
60 1 7 VAL H 1 7 VAL QG 3.040 2.780 3.130 2.541 2.541 2.541 0.239 1 0 "[ ]" 1
61 1 7 VAL H 1 8 LEU H 2.150 . 2.670 2.741 2.741 2.741 0.071 1 0 "[ ]" 1
62 1 7 VAL H 1 9 ARG H 3.480 2.170 5.620 3.745 3.745 3.745 . 0 0 "[ ]" 1
63 1 7 VAL HA 1 7 VAL HB 2.730 2.190 2.820 2.957 2.957 2.957 0.137 1 0 "[ ]" 1
64 1 7 VAL HA 1 7 VAL QG . 2.970 3.090 1.959 1.959 1.959 1.011 1 1 [+] 1
65 1 7 VAL HA 1 10 LEU H 2.650 2.300 2.760 2.754 2.754 2.754 . 0 0 "[ ]" 1
66 1 7 VAL HA 1 10 LEU QB 2.990 2.590 3.080 1.773 1.773 1.773 0.817 1 1 [+] 1
67 1 7 VAL HA 1 10 LEU QD 4.120 3.820 4.430 2.455 2.455 2.455 1.365 1 1 [+] 1
68 1 7 VAL HA 1 11 ILE H 3.090 . 4.870 3.343 3.343 3.343 . 0 0 "[ ]" 1
69 1 7 VAL HA 1 11 ILE MD 4.060 3.690 5.960 4.959 4.959 4.959 . 0 0 "[ ]" 1
70 1 7 VAL HB 1 8 LEU H 2.380 . 3.380 2.666 2.666 2.666 . 0 0 "[ ]" 1
71 1 7 VAL QG 1 8 LEU H 5.060 4.900 6.030 2.829 2.829 2.829 2.071 1 1 [+] 1
72 1 7 VAL QG 1 10 LEU QD 4.070 3.950 4.140 2.320 2.320 2.320 1.630 1 1 [+] 1
73 1 7 VAL QG 1 11 ILE H 4.530 4.320 5.530 3.313 3.313 3.313 1.007 1 1 [+] 1
74 1 7 VAL QG 1 11 ILE MG 4.290 4.160 5.290 3.664 3.664 3.664 0.496 1 0 "[ ]" 1
75 1 8 LEU H 1 8 LEU HA 2.560 2.040 2.680 2.783 2.783 2.783 0.103 1 0 "[ ]" 1
76 1 8 LEU H 1 8 LEU QB 2.570 2.340 2.720 2.225 2.225 2.225 0.115 1 0 "[ ]" 1
77 1 8 LEU H 1 8 LEU QD 4.990 4.390 5.400 3.524 3.524 3.524 0.866 1 1 [+] 1
78 1 8 LEU H 1 9 ARG H 2.510 2.220 2.580 2.633 2.633 2.633 0.053 1 0 "[ ]" 1
79 1 8 LEU HA 1 8 LEU QB 2.670 2.350 2.700 2.537 2.537 2.537 . 0 0 "[ ]" 1
80 1 8 LEU HA 1 9 ARG H 3.140 2.800 3.290 3.398 3.398 3.398 0.108 1 0 "[ ]" 1
81 1 8 LEU HA 1 11 ILE H 2.290 2.190 3.390 3.439 3.439 3.439 0.049 1 0 "[ ]" 1
82 1 8 LEU HA 1 11 ILE HB 2.470 . 3.670 1.930 1.930 1.930 . 0 0 "[ ]" 1
83 1 8 LEU HA 1 11 ILE MD 3.000 2.840 3.230 2.338 2.338 2.338 0.502 1 1 [+] 1
84 1 8 LEU HA 1 12 GLU H 3.310 2.820 4.520 4.001 4.001 4.001 . 0 0 "[ ]" 1
85 1 9 ARG H 1 9 ARG HA 2.550 2.230 2.580 2.846 2.846 2.846 0.266 1 0 "[ ]" 1
86 1 9 ARG H 1 9 ARG HG2 4.360 3.610 5.060 4.569 4.569 4.569 . 0 0 "[ ]" 1
87 1 9 ARG HA 1 9 ARG QB 2.750 . 3.030 2.401 2.401 2.401 . 0 0 "[ ]" 1
88 1 9 ARG HA 1 9 ARG HG2 2.710 2.690 3.280 3.496 3.496 3.496 0.216 1 0 "[ ]" 1
89 1 9 ARG HA 1 9 ARG HG3 2.320 . 3.020 3.076 3.076 3.076 0.056 1 0 "[ ]" 1
90 1 9 ARG HA 1 12 GLU H 3.570 2.270 3.980 3.553 3.553 3.553 . 0 0 "[ ]" 1
91 1 9 ARG QB 1 9 ARG QD 3.590 3.220 3.650 2.465 2.465 2.465 0.755 1 1 [+] 1
92 1 9 ARG QB 1 9 ARG HG2 2.210 . 2.510 2.165 2.165 2.165 . 0 0 "[ ]" 1
93 1 9 ARG QD 1 9 ARG HG2 4.410 2.610 4.610 2.484 2.484 2.484 0.126 1 0 "[ ]" 1
94 1 10 LEU H 1 10 LEU HA 2.130 . 2.930 2.864 2.864 2.864 . 0 0 "[ ]" 1
95 1 10 LEU H 1 10 LEU QD . 4.480 4.850 2.196 2.196 2.196 2.284 1 1 [+] 1
96 1 10 LEU H 1 11 ILE H 2.510 2.040 2.600 2.485 2.485 2.485 . 0 0 "[ ]" 1
97 1 10 LEU HA 1 10 LEU QB 2.540 2.300 2.650 2.502 2.502 2.502 . 0 0 "[ ]" 1
98 1 10 LEU HA 1 10 LEU QD 3.930 3.510 5.120 2.113 2.113 2.113 1.397 1 1 [+] 1
99 1 10 LEU HA 1 13 GLN H 3.220 2.040 5.070 3.707 3.707 3.707 . 0 0 "[ ]" 1
100 1 10 LEU HA 1 13 GLN HB2 2.700 . 3.210 3.306 3.306 3.306 0.096 1 0 "[ ]" 1
101 1 10 LEU HA 1 13 GLN HB3 2.390 . 3.390 3.357 3.357 3.357 . 0 0 "[ ]" 1
102 1 10 LEU QB 1 11 ILE H 3.020 2.660 3.520 2.675 2.675 2.675 . 0 0 "[ ]" 1
103 1 10 LEU QD 1 11 ILE H 4.370 4.020 5.570 3.775 3.775 3.775 0.245 1 0 "[ ]" 1
104 1 11 ILE H 1 11 ILE HA 2.440 . 2.540 2.777 2.777 2.777 0.237 1 0 "[ ]" 1
105 1 11 ILE H 1 11 ILE HB 2.810 2.020 2.920 2.013 2.013 2.013 0.007 1 0 "[ ]" 1
106 1 11 ILE H 1 11 ILE QG 3.790 3.520 3.950 3.052 3.052 3.052 0.468 1 0 "[ ]" 1
107 1 11 ILE H 1 12 GLU H 2.520 2.030 2.670 2.692 2.692 2.692 0.022 1 0 "[ ]" 1
108 1 11 ILE H 1 14 TYR H 2.770 . 4.810 4.398 4.398 4.398 . 0 0 "[ ]" 1
109 1 11 ILE HA 1 11 ILE HB 2.280 . 2.960 2.922 2.922 2.922 . 0 0 "[ ]" 1
110 1 11 ILE HA 1 11 ILE QG 2.880 2.480 3.680 2.148 2.148 2.148 0.332 1 0 "[ ]" 1
111 1 11 ILE HA 1 11 ILE MG 2.990 2.590 3.340 2.877 2.877 2.877 . 0 0 "[ ]" 1
112 1 11 ILE HA 1 12 GLU H 2.400 2.140 3.830 3.544 3.544 3.544 . 0 0 "[ ]" 1
113 1 11 ILE HA 1 14 TYR H 4.000 2.760 4.690 2.696 2.696 2.696 0.064 1 0 "[ ]" 1
114 1 11 ILE HA 1 14 TYR HB2 2.960 2.220 3.120 3.310 3.310 3.310 0.190 1 0 "[ ]" 1
115 1 11 ILE HA 1 14 TYR HB3 3.000 2.650 3.350 2.505 2.505 2.505 0.145 1 0 "[ ]" 1
116 1 11 ILE HA 1 15 VAL H 3.110 2.150 3.770 2.786 2.786 2.786 . 0 0 "[ ]" 1
117 1 11 ILE HA 1 15 VAL QG 3.390 2.390 4.340 2.505 2.505 2.505 . 0 0 "[ ]" 1
118 1 11 ILE HB 1 11 ILE MD 3.290 2.780 3.420 2.445 2.445 2.445 0.335 1 0 "[ ]" 1
119 1 11 ILE MD 1 11 ILE MG 3.620 2.920 3.830 1.764 1.764 1.764 1.156 1 1 [+] 1
120 1 11 ILE MD 1 15 VAL QG 3.370 3.160 4.670 2.284 2.284 2.284 0.876 1 1 [+] 1
121 1 11 ILE QG 1 11 ILE MG 3.960 3.150 4.230 2.393 2.393 2.393 0.757 1 1 [+] 1
122 1 11 ILE MG 1 13 GLN H 4.080 2.240 6.640 4.068 4.068 4.068 . 0 0 "[ ]" 1
123 1 11 ILE MG 1 15 VAL HB 2.940 2.600 6.150 3.506 3.506 3.506 . 0 0 "[ ]" 1
124 1 11 ILE MG 1 15 VAL QG 4.110 3.660 4.550 1.541 1.541 1.541 2.119 1 1 [+] 1
125 1 12 GLU H 1 12 GLU HB2 2.430 . 2.570 2.310 2.310 2.310 . 0 0 "[ ]" 1
126 1 12 GLU H 1 12 GLU HB3 2.350 . 2.880 2.885 2.885 2.885 0.005 1 0 "[ ]" 1
127 1 12 GLU H 1 12 GLU HG2 3.480 2.270 4.990 4.252 4.252 4.252 . 0 0 "[ ]" 1
128 1 12 GLU H 1 13 GLN H 2.740 2.220 4.120 2.723 2.723 2.723 . 0 0 "[ ]" 1
129 1 12 GLU HA 1 12 GLU HB2 2.350 . 4.140 2.599 2.599 2.599 . 0 0 "[ ]" 1
130 1 12 GLU HA 1 12 GLU HB3 2.390 . 2.980 3.014 3.014 3.014 0.034 1 0 "[ ]" 1
131 1 12 GLU HA 1 12 GLU HG3 3.660 3.310 4.150 3.421 3.421 3.421 . 0 0 "[ ]" 1
132 1 12 GLU HA 1 13 GLN H 3.190 2.190 4.170 3.467 3.467 3.467 . 0 0 "[ ]" 1
133 1 12 GLU HA 1 15 VAL H 3.340 2.400 6.000 4.302 4.302 4.302 . 0 0 "[ ]" 1
134 1 12 GLU HA 1 15 VAL QG 3.630 3.130 5.630 2.739 2.739 2.739 0.391 1 0 "[ ]" 1
135 1 12 GLU HA 1 16 SER H 3.500 3.400 4.080 3.338 3.338 3.338 0.062 1 0 "[ ]" 1
136 1 13 GLN H 1 13 GLN HA 2.630 2.120 2.760 2.869 2.869 2.869 0.109 1 0 "[ ]" 1
137 1 13 GLN H 1 13 GLN HB3 2.270 . 2.370 2.507 2.507 2.507 0.137 1 0 "[ ]" 1
138 1 13 GLN H 1 14 TYR H 2.950 2.310 3.200 2.393 2.393 2.393 . 0 0 "[ ]" 1
139 1 13 GLN H 1 15 VAL H 3.700 2.360 5.640 4.227 4.227 4.227 . 0 0 "[ ]" 1
140 1 13 GLN HA 1 13 GLN HB2 2.430 . 3.920 2.557 2.557 2.557 . 0 0 "[ ]" 1
141 1 13 GLN HA 1 13 GLN HB3 2.360 2.040 2.850 2.972 2.972 2.972 0.122 1 0 "[ ]" 1
142 1 13 GLN HA 1 13 GLN HG3 3.640 3.500 4.780 3.553 3.553 3.553 . 0 0 "[ ]" 1
143 1 13 GLN HA 1 14 TYR H 2.710 2.320 4.190 3.563 3.563 3.563 . 0 0 "[ ]" 1
144 1 14 TYR H 1 14 TYR HA 2.440 2.240 3.060 2.953 2.953 2.953 . 0 0 "[ ]" 1
145 1 14 TYR H 1 14 TYR HB2 2.510 2.250 2.790 2.470 2.470 2.470 . 0 0 "[ ]" 1
146 1 14 TYR H 1 14 TYR HB3 3.160 2.380 3.360 2.649 2.649 2.649 . 0 0 "[ ]" 1
147 1 14 TYR H 1 14 TYR QD 2.970 2.570 4.060 4.153 4.153 4.153 0.093 1 0 "[ ]" 1
148 1 14 TYR H 1 15 VAL H 4.170 2.090 5.480 2.748 2.748 2.748 . 0 0 "[ ]" 1
149 1 14 TYR H 1 15 VAL HA 2.770 2.100 5.540 5.309 5.309 5.309 . 0 0 "[ ]" 1
150 1 14 TYR H 1 16 SER H 3.770 3.540 4.120 3.849 3.849 3.849 . 0 0 "[ ]" 1
151 1 14 TYR HA 1 14 TYR HB2 2.720 2.370 2.900 2.580 2.580 2.580 . 0 0 "[ ]" 1
152 1 14 TYR HA 1 14 TYR HB3 2.720 2.360 3.120 3.026 3.026 3.026 . 0 0 "[ ]" 1
153 1 14 TYR HA 1 14 TYR QD 3.460 2.660 4.320 1.874 1.874 1.874 0.786 1 1 [+] 1
154 1 14 TYR HA 1 14 TYR QE 3.430 2.880 5.810 4.130 4.130 4.130 . 0 0 "[ ]" 1
155 1 14 TYR HA 1 15 VAL H 3.780 2.290 5.620 3.586 3.586 3.586 . 0 0 "[ ]" 1
156 1 14 TYR HA 1 17 SER H 3.020 2.890 3.370 3.565 3.565 3.565 0.195 1 0 "[ ]" 1
157 1 14 TYR HB2 1 14 TYR QD 2.640 2.320 3.110 2.760 2.760 2.760 . 0 0 "[ ]" 1
158 1 14 TYR HB2 1 14 TYR QE 4.630 4.550 5.480 4.549 4.549 4.549 0.001 1 0 "[ ]" 1
159 1 14 TYR HB2 1 15 VAL H 3.210 . 5.770 3.598 3.598 3.598 . 0 0 "[ ]" 1
160 1 14 TYR HB3 1 14 TYR QD 3.860 2.360 4.380 2.304 2.304 2.304 0.056 1 0 "[ ]" 1
161 1 14 TYR HB3 1 14 TYR QE 4.790 4.550 5.820 4.399 4.399 4.399 0.151 1 0 "[ ]" 1
162 1 14 TYR HB3 1 15 VAL H 3.880 2.440 5.650 2.234 2.234 2.234 0.206 1 0 "[ ]" 1
163 1 14 TYR QD 1 15 VAL HA 4.440 3.170 5.580 4.201 4.201 4.201 . 0 0 "[ ]" 1
164 1 14 TYR QD 1 15 VAL QG 3.430 3.160 4.430 2.636 2.636 2.636 0.524 1 1 [+] 1
165 1 15 VAL H 1 15 VAL HA 3.140 2.580 3.330 2.852 2.852 2.852 . 0 0 "[ ]" 1
166 1 15 VAL H 1 15 VAL HB 3.550 . 4.210 3.564 3.564 3.564 . 0 0 "[ ]" 1
167 1 15 VAL H 1 15 VAL QG 3.650 3.020 4.150 1.806 1.806 1.806 1.214 1 1 [+] 1
168 1 15 VAL H 1 16 SER H 3.560 2.680 3.940 2.599 2.599 2.599 0.081 1 0 "[ ]" 1
169 1 15 VAL H 1 18 HIS H 2.950 2.580 5.330 5.166 5.166 5.166 . 0 0 "[ ]" 1
170 1 15 VAL HA 1 15 VAL HB 2.250 . 3.260 2.379 2.379 2.379 . 0 0 "[ ]" 1
171 1 15 VAL HA 1 15 VAL QG 3.080 3.080 3.580 2.255 2.255 2.255 0.825 1 1 [+] 1
172 1 15 VAL HA 1 16 SER H 3.160 2.710 4.830 3.495 3.495 3.495 . 0 0 "[ ]" 1
173 1 15 VAL HA 1 17 SER H 3.350 3.150 3.710 3.763 3.763 3.763 0.053 1 0 "[ ]" 1
174 1 15 VAL HA 1 18 HIS H 4.390 3.350 5.350 3.290 3.290 3.290 0.060 1 0 "[ ]" 1
175 1 15 VAL HA 1 18 HIS HB2 3.730 3.500 4.110 4.136 4.136 4.136 0.026 1 0 "[ ]" 1
176 1 15 VAL HA 1 19 THR MG 3.530 3.080 5.410 3.675 3.675 3.675 . 0 0 "[ ]" 1
177 1 15 VAL HB 1 16 SER H 4.190 2.510 4.890 4.167 4.167 4.167 . 0 0 "[ ]" 1
178 1 15 VAL QG 1 16 SER H 3.440 2.990 5.570 2.419 2.419 2.419 0.571 1 1 [+] 1
179 1 15 VAL QG 1 16 SER HA 4.720 4.200 5.620 3.330 3.330 3.330 0.870 1 1 [+] 1
180 1 15 VAL QG 1 19 THR MG 4.980 4.550 5.440 3.355 3.355 3.355 1.195 1 1 [+] 1
181 1 16 SER H 1 16 SER HA 4.060 2.890 4.630 2.885 2.885 2.885 0.005 1 0 "[ ]" 1
182 1 16 SER H 1 17 SER H 3.450 2.930 3.710 2.717 2.717 2.717 0.213 1 0 "[ ]" 1
183 1 16 SER H 1 17 SER HA 4.000 3.640 5.790 5.283 5.283 5.283 . 0 0 "[ ]" 1
184 1 16 SER HA 1 17 SER H 3.130 2.850 3.890 3.592 3.592 3.592 . 0 0 "[ ]" 1
185 1 16 SER QB 1 17 SER H 3.770 3.620 3.960 3.075 3.075 3.075 0.545 1 1 [+] 1
186 1 17 SER H 1 17 SER HA 4.290 2.560 5.740 2.922 2.922 2.922 . 0 0 "[ ]" 1
187 1 17 SER HA 1 17 SER QB 2.570 2.500 3.120 2.230 2.230 2.230 0.270 1 0 "[ ]" 1
188 1 18 HIS H 1 18 HIS HA 3.380 2.880 3.590 2.987 2.987 2.987 . 0 0 "[ ]" 1
189 1 18 HIS H 1 18 HIS HB2 3.750 2.790 4.100 2.655 2.655 2.655 0.135 1 0 "[ ]" 1
190 1 18 HIS H 1 18 HIS HB3 3.010 2.890 3.520 2.874 2.874 2.874 0.016 1 0 "[ ]" 1
191 1 18 HIS H 1 19 THR H 3.960 2.760 4.390 3.257 3.257 3.257 . 0 0 "[ ]" 1
192 1 18 HIS HA 1 18 HIS HB2 3.310 2.840 4.060 2.703 2.703 2.703 0.137 1 0 "[ ]" 1
193 1 18 HIS HA 1 18 HIS HE1 4.010 3.880 4.380 4.367 4.367 4.367 . 0 0 "[ ]" 1
194 1 18 HIS HA 1 19 THR H 2.890 2.750 3.320 2.730 2.730 2.730 0.020 1 0 "[ ]" 1
195 1 18 HIS HB2 1 19 THR H 4.340 4.080 4.830 4.707 4.707 4.707 . 0 0 "[ ]" 1
196 1 18 HIS HB3 1 19 THR H 3.490 3.230 4.840 4.311 4.311 4.311 . 0 0 "[ ]" 1
197 1 19 THR H 1 19 THR MG 4.570 4.390 5.100 3.454 3.454 3.454 0.936 1 1 [+] 1
198 1 19 THR H 1 20 HIS H 3.790 3.700 4.090 3.718 3.718 3.718 . 0 0 "[ ]" 1
199 1 19 THR HA 1 19 THR MG 4.290 3.190 5.100 2.435 2.435 2.435 0.755 1 1 [+] 1
200 1 19 THR HB 1 20 HIS H 3.950 3.810 4.100 3.876 3.876 3.876 . 0 0 "[ ]" 1
201 1 19 THR MG 1 20 HIS H 4.050 3.760 5.690 4.239 4.239 4.239 . 0 0 "[ ]" 1
202 1 20 HIS H 1 20 HIS HA 4.350 2.880 5.740 2.994 2.994 2.994 . 0 0 "[ ]" 1
203 1 20 HIS H 1 20 HIS HB2 3.290 2.400 3.530 2.750 2.750 2.750 . 0 0 "[ ]" 1
204 1 20 HIS H 1 20 HIS HB3 2.940 2.720 3.410 2.886 2.886 2.886 . 0 0 "[ ]" 1
205 1 20 HIS HA 1 20 HIS HB2 2.860 2.580 3.660 2.640 2.640 2.640 . 0 0 "[ ]" 1
206 1 20 HIS HA 1 20 HIS HB3 2.880 2.710 3.510 3.002 3.002 3.002 . 0 0 "[ ]" 1
207 1 20 HIS HB2 1 21 ALA H 3.860 3.670 5.040 4.322 4.322 4.322 . 0 0 "[ ]" 1
208 1 20 HIS HB3 1 21 ALA H 3.510 3.370 4.470 3.823 3.823 3.823 . 0 0 "[ ]" 1
209 1 21 ALA H 1 21 ALA MB 3.530 3.290 4.310 2.678 2.678 2.678 0.612 1 1 [+] 1
210 1 21 ALA H 1 22 MET HA 3.770 3.360 5.540 4.667 4.667 4.667 . 0 0 "[ ]" 1
211 1 21 ALA MB 1 22 MET H 3.750 3.330 4.360 3.618 3.618 3.618 . 0 0 "[ ]" 1
212 1 22 MET H 1 22 MET QB 3.290 3.140 4.370 2.878 2.878 2.878 0.262 1 0 "[ ]" 1
213 1 22 MET HA 1 22 MET HG3 3.670 3.600 4.350 3.961 3.961 3.961 . 0 0 "[ ]" 1
214 1 23 LYS H 1 23 LYS QZ 2.910 2.370 6.220 4.720 4.720 4.720 . 0 0 "[ ]" 1
215 1 23 LYS QD 1 23 LYS QE 2.900 2.370 3.460 2.076 2.076 2.076 0.294 1 0 "[ ]" 1
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