NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
559481 |
2rsh   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rsh
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 183
_Distance_constraint_stats_list.Viol_count 14
_Distance_constraint_stats_list.Viol_total 0.265
_Distance_constraint_stats_list.Viol_max 0.002
_Distance_constraint_stats_list.Viol_rms 0.0001
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0009
_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 8 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 PHE 0.001 0.001 10 0 "[ . 1 . 2]"
1 11 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 LEU 0.000 0.000 12 0 "[ . 1 . 2]"
1 26 LYS 0.001 0.001 13 0 "[ . 1 . 2]"
1 27 VAL 0.001 0.001 13 0 "[ . 1 . 2]"
1 28 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 ILE 0.000 0.000 12 0 "[ . 1 . 2]"
1 30 GLU 0.002 0.001 15 0 "[ . 1 . 2]"
1 31 ARG 0.010 0.002 11 0 "[ . 1 . 2]"
1 32 VAL 0.005 0.002 11 0 "[ . 1 . 2]"
1 33 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
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 8 GLU HA 1 9 LYS H . . 3.250 2.400 2.139 2.790 . 0 0 "[ . 1 . 2]" 1
2 1 8 GLU QB 1 9 LYS H . . 4.360 3.778 2.572 4.052 . 0 0 "[ . 1 . 2]" 1
3 1 9 LYS H 1 9 LYS QB . . 3.760 2.777 2.199 3.361 . 0 0 "[ . 1 . 2]" 1
4 1 9 LYS HA 1 10 PHE H . . 3.280 2.354 2.141 2.805 . 0 0 "[ . 1 . 2]" 1
5 1 9 LYS QB 1 9 LYS QE . . 4.210 2.743 2.029 3.755 . 0 0 "[ . 1 . 2]" 1
6 1 9 LYS QB 1 10 PHE H . . 4.020 3.124 2.138 4.011 . 0 0 "[ . 1 . 2]" 1
7 1 10 PHE H 1 10 PHE QB . . 3.540 2.616 2.266 3.176 . 0 0 "[ . 1 . 2]" 1
8 1 10 PHE H 1 10 PHE QD . . 4.210 3.247 2.179 4.211 0.001 10 0 "[ . 1 . 2]" 1
9 1 10 PHE HA 1 10 PHE QD . . 4.370 2.995 2.059 3.700 . 0 0 "[ . 1 . 2]" 1
10 1 10 PHE HA 1 11 ALA H . . 3.230 2.169 2.139 2.322 . 0 0 "[ . 1 . 2]" 1
11 1 10 PHE QB 1 25 LEU MD2 . . 3.850 2.570 1.826 3.679 . 0 0 "[ . 1 . 2]" 1
12 1 10 PHE HB2 1 11 ALA H . . 4.770 4.152 3.222 4.608 . 0 0 "[ . 1 . 2]" 1
13 1 10 PHE HB3 1 11 ALA H . . 4.770 3.830 3.038 4.317 . 0 0 "[ . 1 . 2]" 1
14 1 10 PHE QD 1 11 ALA H . . 5.040 4.052 2.524 4.712 . 0 0 "[ . 1 . 2]" 1
15 1 10 PHE QD 1 25 LEU MD2 . . 4.630 2.937 1.937 3.974 . 0 0 "[ . 1 . 2]" 1
16 1 11 ALA H 1 11 ALA MB . . 3.590 2.427 2.229 2.598 . 0 0 "[ . 1 . 2]" 1
17 1 11 ALA MB 1 12 CYS H . . 4.030 2.815 2.451 3.284 . 0 0 "[ . 1 . 2]" 1
18 1 11 ALA MB 1 18 THR MG . . 3.860 2.976 1.992 3.718 . 0 0 "[ . 1 . 2]" 1
19 1 12 CYS H 1 12 CYS HB2 . . 3.600 2.502 2.301 2.748 . 0 0 "[ . 1 . 2]" 1
20 1 12 CYS H 1 12 CYS HB3 . . 3.600 2.569 2.324 2.796 . 0 0 "[ . 1 . 2]" 1
21 1 12 CYS H 1 25 LEU MD1 . . 4.100 2.925 2.136 3.429 . 0 0 "[ . 1 . 2]" 1
22 1 12 CYS HA 1 13 ASP H . . 3.400 2.184 2.139 2.289 . 0 0 "[ . 1 . 2]" 1
23 1 12 CYS HA 1 25 LEU MD1 . . 3.630 2.637 2.102 3.211 . 0 0 "[ . 1 . 2]" 1
24 1 12 CYS QB 1 15 CYS H . . 4.070 3.394 3.108 3.673 . 0 0 "[ . 1 . 2]" 1
25 1 12 CYS QB 1 17 PHE QB . . 3.430 2.472 2.006 3.270 . 0 0 "[ . 1 . 2]" 1
26 1 12 CYS QB 1 17 PHE QD . . 3.980 2.800 2.142 3.451 . 0 0 "[ . 1 . 2]" 1
27 1 12 CYS QB 1 25 LEU MD1 . . 3.640 2.531 2.082 3.063 . 0 0 "[ . 1 . 2]" 1
28 1 12 CYS QB 1 28 HIS HD2 . . 3.880 2.896 2.020 3.341 . 0 0 "[ . 1 . 2]" 1
29 1 12 CYS HB2 1 15 CYS H . . 4.690 4.606 4.392 4.688 . 0 0 "[ . 1 . 2]" 1
30 1 12 CYS HB2 1 28 HIS HD2 . . 4.450 2.961 2.045 3.453 . 0 0 "[ . 1 . 2]" 1
31 1 12 CYS HB3 1 15 CYS H . . 4.690 3.498 3.166 3.838 . 0 0 "[ . 1 . 2]" 1
32 1 12 CYS HB3 1 28 HIS HD2 . . 4.450 4.145 3.148 4.448 . 0 0 "[ . 1 . 2]" 1
33 1 13 ASP H 1 13 ASP QB . . 3.570 2.346 2.189 2.688 . 0 0 "[ . 1 . 2]" 1
34 1 13 ASP H 1 14 TYR H . . 3.930 2.573 2.443 2.896 . 0 0 "[ . 1 . 2]" 1
35 1 13 ASP QB 1 14 TYR QD . . 4.320 3.833 3.138 4.257 . 0 0 "[ . 1 . 2]" 1
36 1 14 TYR H 1 14 TYR QB . . 3.570 2.555 2.310 2.773 . 0 0 "[ . 1 . 2]" 1
37 1 14 TYR H 1 14 TYR QD . . 4.270 2.429 1.950 3.110 . 0 0 "[ . 1 . 2]" 1
38 1 14 TYR H 1 15 CYS H . . 3.410 3.041 2.832 3.206 . 0 0 "[ . 1 . 2]" 1
39 1 14 TYR HA 1 14 TYR QD . . 3.920 2.772 2.140 3.076 . 0 0 "[ . 1 . 2]" 1
40 1 14 TYR QB 1 15 CYS H . . 4.390 2.340 2.091 2.508 . 0 0 "[ . 1 . 2]" 1
41 1 14 TYR QE 1 29 ILE MD . . 4.220 3.306 2.253 4.200 . 0 0 "[ . 1 . 2]" 1
42 1 14 TYR QE 1 29 ILE MG . . 4.000 3.002 2.249 3.998 . 0 0 "[ . 1 . 2]" 1
43 1 15 CYS HB2 1 16 SER H . . 4.540 2.436 2.097 3.131 . 0 0 "[ . 1 . 2]" 1
44 1 15 CYS HB2 1 16 SER QB . . 4.930 4.461 4.196 4.918 . 0 0 "[ . 1 . 2]" 1
45 1 15 CYS HB2 1 33 HIS HE1 . . 4.410 4.026 3.616 4.377 . 0 0 "[ . 1 . 2]" 1
46 1 15 CYS HB3 1 33 HIS HE1 . . 3.880 2.375 2.052 2.706 . 0 0 "[ . 1 . 2]" 1
47 1 17 PHE H 1 17 PHE HB2 . . 3.630 3.009 2.825 3.199 . 0 0 "[ . 1 . 2]" 1
48 1 17 PHE H 1 17 PHE HB3 . . 3.630 2.376 2.277 2.460 . 0 0 "[ . 1 . 2]" 1
49 1 17 PHE HA 1 17 PHE QD . . 4.170 2.810 2.379 3.199 . 0 0 "[ . 1 . 2]" 1
50 1 17 PHE HA 1 18 THR H . . 3.100 2.213 2.139 2.298 . 0 0 "[ . 1 . 2]" 1
51 1 17 PHE QD 1 18 THR H . . 5.110 3.011 2.393 3.618 . 0 0 "[ . 1 . 2]" 1
52 1 17 PHE QD 1 25 LEU MD1 . . 4.090 3.540 2.501 3.957 . 0 0 "[ . 1 . 2]" 1
53 1 17 PHE QD 1 28 HIS HD2 . . 4.970 3.949 2.863 4.907 . 0 0 "[ . 1 . 2]" 1
54 1 17 PHE QE 1 19 CYS HA . . 4.780 4.237 3.131 4.780 . 0 0 "[ . 1 . 2]" 1
55 1 17 PHE QE 1 19 CYS QB . . 4.530 2.549 1.989 4.037 . 0 0 "[ . 1 . 2]" 1
56 1 17 PHE QE 1 25 LEU HA . . 4.020 3.465 2.538 3.974 . 0 0 "[ . 1 . 2]" 1
57 1 17 PHE QE 1 25 LEU MD1 . . 4.520 3.884 2.558 4.513 . 0 0 "[ . 1 . 2]" 1
58 1 17 PHE HZ 1 19 CYS QB . . 4.200 3.068 2.179 4.176 . 0 0 "[ . 1 . 2]" 1
59 1 18 THR H 1 18 THR MG . . 4.220 3.040 2.225 3.953 . 0 0 "[ . 1 . 2]" 1
60 1 18 THR HA 1 19 CYS H . . 3.460 2.272 2.171 2.472 . 0 0 "[ . 1 . 2]" 1
61 1 18 THR HB 1 19 CYS H . . 3.750 3.193 2.668 3.750 . 0 0 "[ . 1 . 2]" 1
62 1 18 THR MG 1 19 CYS H . . 4.440 3.380 1.944 3.967 . 0 0 "[ . 1 . 2]" 1
63 1 21 SER H 1 24 HIS QB . . 4.200 3.475 2.778 4.182 . 0 0 "[ . 1 . 2]" 1
64 1 21 SER QB 1 24 HIS QB . . 4.130 2.525 1.841 4.047 . 0 0 "[ . 1 . 2]" 1
65 1 23 GLY QA 1 26 LYS QB . . 4.010 3.046 2.522 3.640 . 0 0 "[ . 1 . 2]" 1
66 1 23 GLY HA2 1 26 LYS QB . . 4.700 3.121 2.552 3.812 . 0 0 "[ . 1 . 2]" 1
67 1 23 GLY HA3 1 26 LYS QB . . 4.700 4.325 3.787 4.699 . 0 0 "[ . 1 . 2]" 1
68 1 24 HIS H 1 24 HIS QB . . 3.620 2.219 2.127 2.379 . 0 0 "[ . 1 . 2]" 1
69 1 24 HIS HA 1 27 VAL HB . . 4.280 3.660 2.680 4.227 . 0 0 "[ . 1 . 2]" 1
70 1 24 HIS HA 1 27 VAL QG . . 4.110 2.533 1.884 3.803 . 0 0 "[ . 1 . 2]" 1
71 1 24 HIS QB 1 25 LEU H . . 3.920 2.685 2.382 3.399 . 0 0 "[ . 1 . 2]" 1
72 1 25 LEU H 1 25 LEU HB2 . . 3.740 2.676 2.504 2.992 . 0 0 "[ . 1 . 2]" 1
73 1 25 LEU H 1 25 LEU HB3 . . 3.740 2.387 2.206 2.528 . 0 0 "[ . 1 . 2]" 1
74 1 25 LEU H 1 26 LYS H . . 3.860 2.760 2.303 3.141 . 0 0 "[ . 1 . 2]" 1
75 1 25 LEU HA 1 25 LEU MD1 . . 3.530 2.208 2.011 2.451 . 0 0 "[ . 1 . 2]" 1
76 1 25 LEU HA 1 28 HIS H . . 4.460 3.515 3.128 3.902 . 0 0 "[ . 1 . 2]" 1
77 1 25 LEU HA 1 28 HIS HB2 . . 4.430 3.257 2.884 3.982 . 0 0 "[ . 1 . 2]" 1
78 1 25 LEU HA 1 28 HIS QB . . 3.610 2.463 2.096 2.839 . 0 0 "[ . 1 . 2]" 1
79 1 25 LEU HA 1 28 HIS HB3 . . 4.430 2.573 2.126 2.984 . 0 0 "[ . 1 . 2]" 1
80 1 25 LEU MD1 1 26 LYS H . . 4.960 4.329 4.081 4.598 . 0 0 "[ . 1 . 2]" 1
81 1 25 LEU MD1 1 26 LYS HA . . 4.720 4.411 3.910 4.712 . 0 0 "[ . 1 . 2]" 1
82 1 25 LEU MD1 1 28 HIS QB . . 4.670 3.072 2.597 3.699 . 0 0 "[ . 1 . 2]" 1
83 1 25 LEU MD1 1 28 HIS HD2 . . 3.830 3.078 1.985 3.827 . 0 0 "[ . 1 . 2]" 1
84 1 25 LEU MD1 1 29 ILE H . . 4.460 3.926 3.247 4.460 0.000 12 0 "[ . 1 . 2]" 1
85 1 25 LEU MD1 1 29 ILE MD . . 3.240 2.249 1.891 2.819 . 0 0 "[ . 1 . 2]" 1
86 1 25 LEU MD1 1 29 ILE HG12 . . 4.210 3.860 3.312 4.209 . 0 0 "[ . 1 . 2]" 1
87 1 25 LEU MD1 1 29 ILE HG13 . . 4.210 3.151 2.426 4.193 . 0 0 "[ . 1 . 2]" 1
88 1 25 LEU HG 1 29 ILE MD . . 3.760 3.079 2.109 3.514 . 0 0 "[ . 1 . 2]" 1
89 1 26 LYS H 1 26 LYS QB . . 3.320 2.294 2.120 2.551 . 0 0 "[ . 1 . 2]" 1
90 1 26 LYS H 1 27 VAL H . . 3.980 2.803 2.376 3.042 . 0 0 "[ . 1 . 2]" 1
91 1 26 LYS H 1 27 VAL QG . . 5.210 4.071 3.617 4.433 . 0 0 "[ . 1 . 2]" 1
92 1 26 LYS HA 1 26 LYS QG . . 3.730 2.652 2.155 3.319 . 0 0 "[ . 1 . 2]" 1
93 1 26 LYS HA 1 29 ILE HB . . 4.230 3.904 3.267 4.222 . 0 0 "[ . 1 . 2]" 1
94 1 26 LYS HA 1 29 ILE MD . . 4.180 3.703 2.962 4.177 . 0 0 "[ . 1 . 2]" 1
95 1 26 LYS QB 1 27 VAL H . . 3.770 2.485 2.133 3.467 . 0 0 "[ . 1 . 2]" 1
96 1 26 LYS QB 1 27 VAL HA . . 5.000 4.019 3.711 4.608 . 0 0 "[ . 1 . 2]" 1
97 1 26 LYS QB 1 27 VAL QG . . 4.480 3.526 2.795 4.481 0.001 13 0 "[ . 1 . 2]" 1
98 1 26 LYS QE 1 26 LYS QG . . 3.310 2.284 2.137 2.635 . 0 0 "[ . 1 . 2]" 1
99 1 27 VAL H 1 27 VAL HB . . 3.540 2.530 2.324 2.705 . 0 0 "[ . 1 . 2]" 1
100 1 27 VAL H 1 27 VAL MG1 . . 4.450 3.001 1.885 3.775 . 0 0 "[ . 1 . 2]" 1
101 1 27 VAL H 1 27 VAL QG . . 3.430 2.180 1.875 2.557 . 0 0 "[ . 1 . 2]" 1
102 1 27 VAL H 1 27 VAL MG2 . . 4.450 2.956 1.880 3.794 . 0 0 "[ . 1 . 2]" 1
103 1 27 VAL H 1 28 HIS H . . 3.880 2.634 2.351 2.984 . 0 0 "[ . 1 . 2]" 1
104 1 27 VAL HA 1 30 GLU HB2 . . 4.150 2.587 2.001 4.151 0.001 15 0 "[ . 1 . 2]" 1
105 1 27 VAL HA 1 30 GLU QB . . 3.610 2.231 1.977 2.984 . 0 0 "[ . 1 . 2]" 1
106 1 27 VAL HA 1 30 GLU HB3 . . 4.150 2.980 2.010 4.096 . 0 0 "[ . 1 . 2]" 1
107 1 27 VAL HB 1 28 HIS H . . 4.180 3.324 2.352 4.171 . 0 0 "[ . 1 . 2]" 1
108 1 27 VAL QG 1 28 HIS H . . 4.560 2.736 2.076 3.317 . 0 0 "[ . 1 . 2]" 1
109 1 27 VAL QG 1 28 HIS QB . . 4.980 3.707 3.096 4.328 . 0 0 "[ . 1 . 2]" 1
110 1 27 VAL QG 1 31 ARG QD . . 3.860 2.917 1.900 3.726 . 0 0 "[ . 1 . 2]" 1
111 1 27 VAL QG 1 31 ARG QG . . 4.040 3.183 2.039 4.036 . 0 0 "[ . 1 . 2]" 1
112 1 28 HIS H 1 28 HIS HB2 . . 3.910 2.715 2.522 2.948 . 0 0 "[ . 1 . 2]" 1
113 1 28 HIS H 1 28 HIS QB . . 3.340 2.222 2.145 2.267 . 0 0 "[ . 1 . 2]" 1
114 1 28 HIS H 1 28 HIS HB3 . . 3.910 2.379 2.207 2.569 . 0 0 "[ . 1 . 2]" 1
115 1 28 HIS H 1 29 ILE H . . 4.150 2.943 2.643 3.180 . 0 0 "[ . 1 . 2]" 1
116 1 28 HIS HA 1 31 ARG H . . 4.520 4.003 3.601 4.214 . 0 0 "[ . 1 . 2]" 1
117 1 28 HIS HA 1 32 VAL QG . . 4.400 2.619 1.977 3.230 . 0 0 "[ . 1 . 2]" 1
118 1 28 HIS QB 1 29 ILE H . . 4.090 2.351 1.952 3.005 . 0 0 "[ . 1 . 2]" 1
119 1 28 HIS HD2 1 29 ILE HA . . 4.960 3.490 2.737 4.370 . 0 0 "[ . 1 . 2]" 1
120 1 28 HIS HD2 1 29 ILE QG . . 4.090 2.140 1.900 3.041 . 0 0 "[ . 1 . 2]" 1
121 1 28 HIS HD2 1 33 HIS HD2 . . 4.720 3.098 2.011 4.037 . 0 0 "[ . 1 . 2]" 1
122 1 28 HIS HE1 1 32 VAL MG1 . . 4.230 2.578 1.862 3.671 . 0 0 "[ . 1 . 2]" 1
123 1 28 HIS HE1 1 32 VAL QG . . 3.700 2.225 1.791 2.948 . 0 0 "[ . 1 . 2]" 1
124 1 28 HIS HE1 1 32 VAL MG2 . . 4.230 2.617 1.990 3.325 . 0 0 "[ . 1 . 2]" 1
125 1 29 ILE H 1 29 ILE HB . . 3.610 2.540 2.395 2.655 . 0 0 "[ . 1 . 2]" 1
126 1 29 ILE H 1 29 ILE MD . . 4.560 3.134 1.816 3.577 . 0 0 "[ . 1 . 2]" 1
127 1 29 ILE H 1 29 ILE HG12 . . 4.360 3.494 2.022 3.951 . 0 0 "[ . 1 . 2]" 1
128 1 29 ILE H 1 29 ILE QG . . 3.500 2.269 1.888 2.974 . 0 0 "[ . 1 . 2]" 1
129 1 29 ILE H 1 29 ILE HG13 . . 4.360 2.380 1.900 3.556 . 0 0 "[ . 1 . 2]" 1
130 1 29 ILE H 1 29 ILE MG . . 4.420 3.765 3.734 3.789 . 0 0 "[ . 1 . 2]" 1
131 1 29 ILE H 1 30 GLU H . . 3.980 2.588 2.356 2.731 . 0 0 "[ . 1 . 2]" 1
132 1 29 ILE HA 1 29 ILE HG12 . . 3.990 2.834 2.527 3.588 . 0 0 "[ . 1 . 2]" 1
133 1 29 ILE HA 1 29 ILE QG . . 3.480 2.440 2.223 3.033 . 0 0 "[ . 1 . 2]" 1
134 1 29 ILE HA 1 29 ILE HG13 . . 3.990 2.835 2.250 3.803 . 0 0 "[ . 1 . 2]" 1
135 1 29 ILE HA 1 33 HIS H . . 3.930 2.304 1.913 3.078 . 0 0 "[ . 1 . 2]" 1
136 1 29 ILE HA 1 33 HIS QB . . 4.220 2.733 2.007 3.379 . 0 0 "[ . 1 . 2]" 1
137 1 29 ILE HA 1 33 HIS HD2 . . 3.370 2.460 2.000 2.795 . 0 0 "[ . 1 . 2]" 1
138 1 29 ILE HB 1 29 ILE MD . . 3.620 2.312 2.103 3.230 . 0 0 "[ . 1 . 2]" 1
139 1 29 ILE HB 1 30 GLU H . . 4.090 2.773 2.376 3.274 . 0 0 "[ . 1 . 2]" 1
140 1 29 ILE MD 1 29 ILE MG . . 3.530 2.348 1.919 3.178 . 0 0 "[ . 1 . 2]" 1
141 1 29 ILE QG 1 29 ILE MG . . 3.310 2.171 1.946 2.351 . 0 0 "[ . 1 . 2]" 1
142 1 29 ILE QG 1 33 HIS HD2 . . 3.860 2.301 1.972 3.810 . 0 0 "[ . 1 . 2]" 1
143 1 29 ILE HG12 1 33 HIS HD2 . . 4.400 2.671 2.005 4.317 . 0 0 "[ . 1 . 2]" 1
144 1 29 ILE HG13 1 33 HIS HD2 . . 4.400 3.215 2.001 4.239 . 0 0 "[ . 1 . 2]" 1
145 1 29 ILE MG 1 33 HIS HB2 . . 4.360 2.003 1.773 2.429 . 0 0 "[ . 1 . 2]" 1
146 1 29 ILE MG 1 33 HIS QB . . 3.710 1.982 1.764 2.387 . 0 0 "[ . 1 . 2]" 1
147 1 29 ILE MG 1 33 HIS HB3 . . 4.360 3.226 2.813 3.681 . 0 0 "[ . 1 . 2]" 1
148 1 29 ILE MG 1 33 HIS HD2 . . 4.310 3.009 1.976 4.156 . 0 0 "[ . 1 . 2]" 1
149 1 30 GLU H 1 30 GLU HB2 . . 4.080 2.443 2.176 3.531 . 0 0 "[ . 1 . 2]" 1
150 1 30 GLU H 1 30 GLU QB . . 3.480 2.226 2.123 2.383 . 0 0 "[ . 1 . 2]" 1
151 1 30 GLU H 1 30 GLU HB3 . . 4.080 3.036 2.198 3.599 . 0 0 "[ . 1 . 2]" 1
152 1 30 GLU H 1 30 GLU QG . . 4.380 3.280 2.442 4.066 . 0 0 "[ . 1 . 2]" 1
153 1 30 GLU H 1 31 ARG H . . 4.000 2.740 2.465 2.980 . 0 0 "[ . 1 . 2]" 1
154 1 30 GLU HA 1 30 GLU QG . . 3.710 2.666 2.215 3.299 . 0 0 "[ . 1 . 2]" 1
155 1 30 GLU HB2 1 31 ARG H . . 4.260 3.591 2.621 4.261 0.001 15 0 "[ . 1 . 2]" 1
156 1 30 GLU HB3 1 31 ARG H . . 4.260 3.352 2.621 3.972 . 0 0 "[ . 1 . 2]" 1
157 1 31 ARG H 1 31 ARG HB2 . . 3.990 2.855 2.335 3.748 . 0 0 "[ . 1 . 2]" 1
158 1 31 ARG H 1 31 ARG QB . . 3.450 2.633 2.304 3.073 . 0 0 "[ . 1 . 2]" 1
159 1 31 ARG H 1 31 ARG HB3 . . 3.990 3.509 2.538 3.823 . 0 0 "[ . 1 . 2]" 1
160 1 31 ARG H 1 31 ARG QD . . 4.490 3.976 2.768 4.492 0.002 20 0 "[ . 1 . 2]" 1
161 1 31 ARG H 1 31 ARG HG2 . . 4.680 3.681 1.904 4.680 . 0 0 "[ . 1 . 2]" 1
162 1 31 ARG H 1 31 ARG QG . . 4.080 2.909 1.894 4.079 . 0 0 "[ . 1 . 2]" 1
163 1 31 ARG H 1 31 ARG HG3 . . 4.680 3.375 1.902 4.681 0.001 20 0 "[ . 1 . 2]" 1
164 1 31 ARG H 1 32 VAL HA . . 4.840 4.813 4.714 4.842 0.002 11 0 "[ . 1 . 2]" 1
165 1 31 ARG H 1 32 VAL HB . . 4.360 4.169 3.845 4.360 . 19 0 "[ . 1 . 2]" 1
166 1 31 ARG H 1 32 VAL MG1 . . 5.500 5.252 3.388 5.482 . 0 0 "[ . 1 . 2]" 1
167 1 31 ARG H 1 32 VAL QG . . 3.990 3.685 3.221 3.896 . 0 0 "[ . 1 . 2]" 1
168 1 31 ARG H 1 32 VAL MG2 . . 5.500 3.857 3.248 5.362 . 0 0 "[ . 1 . 2]" 1
169 1 31 ARG H 1 33 HIS H . . 4.180 3.700 3.011 4.179 . 0 0 "[ . 1 . 2]" 1
170 1 31 ARG HA 1 31 ARG QD . . 4.320 3.687 2.131 4.269 . 0 0 "[ . 1 . 2]" 1
171 1 31 ARG HA 1 31 ARG HG2 . . 4.200 3.066 2.559 4.184 . 0 0 "[ . 1 . 2]" 1
172 1 31 ARG HA 1 31 ARG HG3 . . 4.200 3.158 2.243 3.955 . 0 0 "[ . 1 . 2]" 1
173 1 31 ARG QB 1 32 VAL QG . . 4.720 3.245 2.782 3.974 . 0 0 "[ . 1 . 2]" 1
174 1 32 VAL HA 1 32 VAL MG1 . . 3.640 2.436 2.232 3.176 . 0 0 "[ . 1 . 2]" 1
175 1 32 VAL HA 1 32 VAL QG . . 3.120 2.105 2.006 2.165 . 0 0 "[ . 1 . 2]" 1
176 1 32 VAL HA 1 32 VAL MG2 . . 3.640 2.329 2.118 2.456 . 0 0 "[ . 1 . 2]" 1
177 1 32 VAL HB 1 33 HIS H . . 4.000 2.363 1.906 3.983 . 0 0 "[ . 1 . 2]" 1
178 1 32 VAL QG 1 33 HIS H . . 4.570 2.903 2.066 3.332 . 0 0 "[ . 1 . 2]" 1
179 1 33 HIS H 1 33 HIS QB . . 3.580 2.587 2.298 2.794 . 0 0 "[ . 1 . 2]" 1
180 1 33 HIS H 1 33 HIS HD2 . . 5.000 3.265 2.622 4.359 . 0 0 "[ . 1 . 2]" 1
181 1 33 HIS H 1 34 LYS H . . 4.170 3.618 2.272 4.126 . 0 0 "[ . 1 . 2]" 1
182 1 34 LYS H 1 34 LYS QB . . 3.840 2.509 2.219 3.035 . 0 0 "[ . 1 . 2]" 1
183 1 36 ILE QG 1 37 LYS H . . 4.440 3.209 1.940 4.440 . 0 0 "[ . 1 . 2]" 1
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