NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
378662 |
1hit   |
1344 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1hit
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 249
_Distance_constraint_stats_list.Viol_count 256
_Distance_constraint_stats_list.Viol_total 110.188
_Distance_constraint_stats_list.Viol_max 0.312
_Distance_constraint_stats_list.Viol_rms 0.0200
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0055
_Distance_constraint_stats_list.Viol_average_violations_only 0.0478
_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 GLY 0.000 0.000 . 0 "[ . ]"
1 2 ILE 0.152 0.078 6 0 "[ . ]"
1 3 VAL 0.555 0.125 6 0 "[ . ]"
1 4 GLU 1.063 0.125 6 0 "[ . ]"
1 5 GLN 0.489 0.116 9 0 "[ . ]"
1 6 CYS 0.368 0.080 7 0 "[ . ]"
1 7 CYS 0.170 0.116 9 0 "[ . ]"
1 8 THR 0.545 0.116 7 0 "[ . ]"
1 9 SER 0.034 0.034 2 0 "[ . ]"
1 10 ILE 0.000 0.000 . 0 "[ . ]"
1 11 CYS 0.042 0.042 6 0 "[ . ]"
1 12 SER 0.276 0.059 9 0 "[ . ]"
1 13 LEU 0.268 0.059 9 0 "[ . ]"
1 14 TYR 0.160 0.054 2 0 "[ . ]"
1 15 GLN 0.270 0.044 9 0 "[ . ]"
1 16 LEU 0.775 0.312 3 0 "[ . ]"
1 17 GLU 0.392 0.054 2 0 "[ . ]"
1 18 ASN 0.586 0.074 7 0 "[ . ]"
1 19 TYR 0.868 0.312 3 0 "[ . ]"
1 20 CYS 0.585 0.098 6 0 "[ . ]"
1 21 ASN 0.585 0.098 6 0 "[ . ]"
2 1 PHE 0.008 0.008 9 0 "[ . ]"
2 2 VAL 0.700 0.113 8 0 "[ . ]"
2 3 ASN 0.695 0.113 8 0 "[ . ]"
2 4 GLN 0.499 0.083 8 0 "[ . ]"
2 5 HIS 1.078 0.110 2 0 "[ . ]"
2 6 LEU 0.583 0.110 2 0 "[ . ]"
2 7 CYS 0.000 0.000 . 0 "[ . ]"
2 8 GLY 0.072 0.070 4 0 "[ . ]"
2 9 SER 0.678 0.070 1 0 "[ . ]"
2 10 HIS 0.430 0.070 1 0 "[ . ]"
2 11 LEU 0.000 0.000 . 0 "[ . ]"
2 12 VAL 0.874 0.103 4 0 "[ . ]"
2 13 GLU 1.398 0.104 7 0 "[ . ]"
2 14 ALA 0.413 0.073 1 0 "[ . ]"
2 15 LEU 1.194 0.123 9 0 "[ . ]"
2 16 TYR 1.343 0.104 7 0 "[ . ]"
2 17 LEU 0.470 0.073 1 0 "[ . ]"
2 18 VAL 0.919 0.123 9 0 "[ . ]"
2 19 CYS 0.985 0.066 9 0 "[ . ]"
2 20 GLY 0.562 0.066 9 0 "[ . ]"
2 21 GLU 0.252 0.061 4 0 "[ . ]"
2 22 ARG 0.395 0.070 8 0 "[ . ]"
2 23 GLY 0.591 0.070 8 0 "[ . ]"
2 24 GLY 0.678 0.235 4 0 "[ . ]"
2 25 PHE 0.654 0.235 4 0 "[ . ]"
2 26 TYR 0.304 0.077 6 0 "[ . ]"
2 27 THR 0.036 0.014 8 0 "[ . ]"
2 28 PRO 0.158 0.078 1 0 "[ . ]"
2 29 LYS 0.241 0.078 1 0 "[ . ]"
2 30 THR 0.097 0.072 4 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 GLY HA2 1 2 ILE H . . 2.700 2.543 2.423 2.693 . 0 0 "[ . ]" 1
2 1 1 GLY HA3 1 2 ILE H . . 2.700 2.517 2.426 2.636 . 0 0 "[ . ]" 1
3 1 2 ILE H 1 3 VAL H . . 3.400 2.445 1.834 3.278 . 0 0 "[ . ]" 1
4 1 2 ILE HA 1 3 VAL H . . 4.300 3.416 3.222 3.498 . 0 0 "[ . ]" 1
5 1 2 ILE HA 1 4 GLU H . . 4.300 4.228 4.042 4.378 0.078 6 0 "[ . ]" 1
6 1 2 ILE MD 1 19 TYR HB3 . . 5.300 3.844 3.045 4.559 . 0 0 "[ . ]" 1
7 1 2 ILE MD 1 19 TYR QD . . 4.400 3.091 2.075 3.960 . 0 0 "[ . ]" 1
8 1 3 VAL HA 1 4 GLU H . . 4.300 3.431 3.351 3.514 . 0 0 "[ . ]" 1
9 1 3 VAL HA 1 6 CYS H . . 4.300 3.897 3.308 4.380 0.080 7 0 "[ . ]" 1
10 1 3 VAL HA 2 11 LEU MD1 . . 7.000 4.249 3.108 5.123 . 0 0 "[ . ]" 1
11 1 3 VAL HA 2 11 LEU MD2 . . 7.000 4.645 3.327 6.275 . 0 0 "[ . ]" 1
12 1 3 VAL HB 1 4 GLU H . . 3.400 3.449 3.369 3.525 0.125 6 0 "[ . ]" 1
13 1 3 VAL MG1 1 6 CYS HB2 . . 7.000 5.147 3.850 5.872 . 0 0 "[ . ]" 1
14 1 3 VAL MG2 1 6 CYS HB2 . . 7.000 4.207 3.328 5.367 . 0 0 "[ . ]" 1
15 1 3 VAL MG2 1 19 TYR QD . . 4.300 3.382 2.371 3.640 . 0 0 "[ . ]" 1
16 1 4 GLU H 1 5 GLN H . . 3.400 2.880 2.304 3.323 . 0 0 "[ . ]" 1
17 1 4 GLU HA 1 7 CYS H . . 4.300 3.513 3.163 3.935 . 0 0 "[ . ]" 1
18 1 4 GLU HA 1 8 THR HB . . 4.300 4.223 3.670 4.416 0.116 7 0 "[ . ]" 1
19 1 4 GLU HA 1 8 THR MG . . 5.300 4.604 3.994 4.977 . 0 0 "[ . ]" 1
20 1 4 GLU HB2 1 5 GLN H . . 5.100 3.853 2.175 4.592 . 0 0 "[ . ]" 1
21 1 4 GLU HB3 1 5 GLN H . . 5.100 3.616 2.274 4.404 . 0 0 "[ . ]" 1
22 1 5 GLN H 1 7 CYS H . . 4.300 3.836 3.192 4.416 0.116 9 0 "[ . ]" 1
23 1 5 GLN HA 1 6 CYS H . . 4.300 3.491 3.436 3.570 . 0 0 "[ . ]" 1
24 1 5 GLN HA 1 8 THR H . . 4.300 3.948 3.644 4.328 0.028 7 0 "[ . ]" 1
25 1 5 GLN HA 1 8 THR HB . . 4.300 3.897 2.808 4.320 0.020 8 0 "[ . ]" 1
26 1 5 GLN HB2 1 6 CYS H . . 3.400 3.395 3.182 3.463 0.063 2 0 "[ . ]" 1
27 1 5 GLN HB3 1 6 CYS H . . 3.400 2.193 1.939 2.596 . 0 0 "[ . ]" 1
28 1 6 CYS H 1 7 CYS H . . 3.400 2.881 2.540 3.220 . 0 0 "[ . ]" 1
29 1 6 CYS H 1 11 CYS HB2 . . 5.100 4.340 3.897 4.837 . 0 0 "[ . ]" 1
30 1 6 CYS H 1 11 CYS HB3 . . 5.100 3.463 2.612 5.142 0.042 6 0 "[ . ]" 1
31 1 6 CYS HA 1 7 CYS H . . 4.300 3.449 3.369 3.553 . 0 0 "[ . ]" 1
32 1 6 CYS HA 1 11 CYS HB2 . . 5.100 3.885 3.211 4.251 . 0 0 "[ . ]" 1
33 1 6 CYS HA 1 11 CYS HB3 . . 5.100 2.909 2.051 4.644 . 0 0 "[ . ]" 1
34 1 6 CYS HB2 2 6 LEU MD1 . . 7.000 4.769 3.038 6.409 . 0 0 "[ . ]" 1
35 1 6 CYS HB2 2 6 LEU MD2 . . 7.900 5.524 3.757 6.374 . 0 0 "[ . ]" 1
36 1 6 CYS HB2 2 11 LEU MD1 . . 7.000 3.404 2.441 4.924 . 0 0 "[ . ]" 1
37 1 6 CYS HB2 2 11 LEU MD2 . . 7.000 3.019 1.922 4.956 . 0 0 "[ . ]" 1
38 1 6 CYS HB3 2 6 LEU MD1 . . 7.000 3.559 2.269 5.204 . 0 0 "[ . ]" 1
39 1 6 CYS HB3 2 6 LEU MD2 . . 7.900 4.472 2.254 5.375 . 0 0 "[ . ]" 1
40 1 6 CYS HB3 2 11 LEU MD1 . . 7.000 4.371 3.454 5.847 . 0 0 "[ . ]" 1
41 1 6 CYS HB3 2 11 LEU MD2 . . 7.000 3.599 2.162 5.761 . 0 0 "[ . ]" 1
42 1 7 CYS H 1 8 THR MG . . 5.300 4.209 3.506 5.111 . 0 0 "[ . ]" 1
43 1 7 CYS HA 2 5 HIS HA . . 4.300 3.702 2.846 4.212 . 0 0 "[ . ]" 1
44 1 7 CYS HA 2 5 HIS HB3 . . 4.300 2.771 2.207 3.424 . 0 0 "[ . ]" 1
45 1 7 CYS HA 2 6 LEU H . . 4.300 3.038 2.474 3.346 . 0 0 "[ . ]" 1
46 1 7 CYS HA 2 7 CYS HB2 . . 6.000 3.968 2.363 5.702 . 0 0 "[ . ]" 1
47 1 7 CYS HB3 1 8 THR H . . 4.300 2.721 2.014 3.961 . 0 0 "[ . ]" 1
48 1 7 CYS HB3 2 7 CYS HB3 . . 6.000 5.083 4.195 5.625 . 0 0 "[ . ]" 1
49 1 8 THR H 1 9 SER H . . 4.300 2.644 1.757 3.185 . 0 0 "[ . ]" 1
50 1 8 THR HA 1 9 SER H . . 4.300 3.130 2.401 3.522 . 0 0 "[ . ]" 1
51 1 8 THR HB 1 9 SER H . . 4.300 3.854 3.482 4.334 0.034 2 0 "[ . ]" 1
52 1 9 SER HA 1 10 ILE H . . 3.400 2.913 2.800 3.134 . 0 0 "[ . ]" 1
53 1 9 SER HB2 1 10 ILE H . . 5.100 3.310 2.566 3.640 . 0 0 "[ . ]" 1
54 1 9 SER HB3 1 10 ILE H . . 5.100 2.487 1.861 2.881 . 0 0 "[ . ]" 1
55 1 10 ILE HA 1 11 CYS H . . 4.300 2.647 2.073 3.541 . 0 0 "[ . ]" 1
56 1 10 ILE MD 2 3 ASN HA . . 5.300 3.562 2.784 4.482 . 0 0 "[ . ]" 1
57 1 10 ILE MD 2 3 ASN HB2 . . 7.000 4.017 2.850 5.435 . 0 0 "[ . ]" 1
58 1 10 ILE MD 2 3 ASN HB3 . . 7.000 3.469 2.544 4.690 . 0 0 "[ . ]" 1
59 1 10 ILE MD 2 4 GLN HA . . 5.300 2.703 2.188 3.200 . 0 0 "[ . ]" 1
60 1 10 ILE MD 2 5 HIS HA . . 4.400 3.205 2.343 3.877 . 0 0 "[ . ]" 1
61 1 10 ILE MG 1 11 CYS H . . 5.300 2.710 2.019 4.240 . 0 0 "[ . ]" 1
62 1 10 ILE MG 2 3 ASN HB2 . . 5.400 3.745 1.985 4.470 . 0 0 "[ . ]" 1
63 1 10 ILE MG 2 3 ASN HB3 . . 5.400 2.842 1.949 3.376 . 0 0 "[ . ]" 1
64 1 10 ILE MG 2 4 GLN H . . 4.400 3.142 2.713 3.632 . 0 0 "[ . ]" 1
65 1 10 ILE MG 2 4 GLN HA . . 5.300 4.145 3.073 4.523 . 0 0 "[ . ]" 1
66 1 10 ILE MG 2 5 HIS HA . . 5.300 4.151 3.670 4.472 . 0 0 "[ . ]" 1
67 1 12 SER H 1 13 LEU H . . 4.300 4.302 4.189 4.359 0.059 9 0 "[ . ]" 1
68 1 12 SER H 1 15 GLN H . . 4.300 3.970 3.483 4.296 . 0 0 "[ . ]" 1
69 1 12 SER H 1 15 GLN HB2 . . 5.100 3.513 2.505 4.422 . 0 0 "[ . ]" 1
70 1 12 SER H 1 15 GLN HB3 . . 5.100 4.800 3.944 5.115 0.015 4 0 "[ . ]" 1
71 1 12 SER HA 1 13 LEU H . . 2.700 2.620 2.480 2.735 0.035 7 0 "[ . ]" 1
72 1 12 SER HB2 1 13 LEU H . . 4.300 2.030 1.882 2.274 . 0 0 "[ . ]" 1
73 1 12 SER HB3 1 13 LEU H . . 4.300 3.534 3.384 3.725 . 0 0 "[ . ]" 1
74 1 13 LEU H 1 14 TYR H . . 3.400 2.378 2.133 2.646 . 0 0 "[ . ]" 1
75 1 13 LEU HA 1 14 TYR H . . 4.300 3.150 2.742 3.516 . 0 0 "[ . ]" 1
76 1 13 LEU HA 1 16 LEU HB2 . . 6.000 4.367 3.503 5.134 . 0 0 "[ . ]" 1
77 1 13 LEU HA 1 16 LEU HB3 . . 6.000 5.184 4.037 6.027 0.027 8 0 "[ . ]" 1
78 1 13 LEU HB2 1 14 TYR H . . 5.100 4.032 3.459 4.546 . 0 0 "[ . ]" 1
79 1 13 LEU HB3 1 14 TYR H . . 5.100 4.104 2.071 4.549 . 0 0 "[ . ]" 1
80 1 14 TYR HA 1 15 GLN H . . 4.300 3.537 3.513 3.579 . 0 0 "[ . ]" 1
81 1 14 TYR HA 1 17 GLU HB2 . . 4.400 2.803 1.943 3.491 . 0 0 "[ . ]" 1
82 1 14 TYR HA 1 17 GLU HB3 . . 4.400 3.103 2.144 4.454 0.054 2 0 "[ . ]" 1
83 1 14 TYR HA 1 17 GLU HG2 . . 4.400 4.036 3.666 4.447 0.047 7 0 "[ . ]" 1
84 1 14 TYR HA 1 17 GLU HG3 . . 4.400 3.406 2.168 4.404 0.004 7 0 "[ . ]" 1
85 1 14 TYR HA 2 18 VAL MG1 . . 6.100 4.856 3.930 5.169 . 0 0 "[ . ]" 1
86 1 14 TYR HA 2 18 VAL MG2 . . 6.100 4.877 4.313 5.277 . 0 0 "[ . ]" 1
87 1 14 TYR HB2 1 15 GLN H . . 4.300 3.785 3.601 4.028 . 0 0 "[ . ]" 1
88 1 14 TYR HB3 1 15 GLN H . . 4.300 2.463 2.157 2.733 . 0 0 "[ . ]" 1
89 1 15 GLN HA 1 16 LEU H . . 4.300 3.554 3.501 3.607 . 0 0 "[ . ]" 1
90 1 15 GLN HA 1 18 ASN H . . 4.300 4.192 3.934 4.344 0.044 9 0 "[ . ]" 1
91 1 15 GLN HA 1 18 ASN HB2 . . 5.100 4.341 3.484 5.135 0.035 3 0 "[ . ]" 1
92 1 15 GLN HA 1 18 ASN HB3 . . 5.100 4.721 3.865 5.138 0.038 6 0 "[ . ]" 1
93 1 15 GLN HB2 1 16 LEU H . . 5.100 2.081 1.987 2.511 . 0 0 "[ . ]" 1
94 1 15 GLN HB3 1 16 LEU H . . 5.100 2.921 2.387 3.403 . 0 0 "[ . ]" 1
95 1 16 LEU H 1 17 GLU H . . 3.400 3.047 2.866 3.321 . 0 0 "[ . ]" 1
96 1 16 LEU HA 1 17 GLU H . . 3.400 3.169 2.489 3.451 0.051 7 0 "[ . ]" 1
97 1 16 LEU HA 1 19 TYR H . . 3.400 2.753 2.541 3.144 . 0 0 "[ . ]" 1
98 1 16 LEU HA 1 19 TYR QD . . 2.700 2.096 1.840 2.494 . 0 0 "[ . ]" 1
99 1 16 LEU HA 2 15 LEU MD1 . . 6.100 5.384 4.798 5.570 . 0 0 "[ . ]" 1
100 1 16 LEU HA 2 15 LEU MD2 . . 6.100 4.259 3.147 5.006 . 0 0 "[ . ]" 1
101 1 16 LEU HB2 1 17 GLU H . . 5.100 3.785 3.285 4.472 . 0 0 "[ . ]" 1
102 1 16 LEU HB3 1 17 GLU H . . 5.100 3.799 2.619 4.310 . 0 0 "[ . ]" 1
103 1 16 LEU MD1 1 19 TYR HB2 . . 3.700 2.980 1.822 3.572 . 0 0 "[ . ]" 1
104 1 16 LEU MD1 1 19 TYR QD . . 5.300 2.151 1.816 3.095 . 0 0 "[ . ]" 1
105 1 16 LEU MD2 1 19 TYR HB2 . . 3.700 3.522 2.508 3.685 . 0 0 "[ . ]" 1
106 1 16 LEU HG 1 19 TYR HB3 . . 4.300 3.901 3.503 4.612 0.312 3 0 "[ . ]" 1
107 1 17 GLU H 1 18 ASN H . . 3.400 2.236 1.536 2.771 . 0 0 "[ . ]" 1
108 1 17 GLU HA 1 18 ASN H . . 3.400 3.384 3.271 3.438 0.038 3 0 "[ . ]" 1
109 1 17 GLU HB2 1 18 ASN H . . 6.000 3.448 2.222 4.393 . 0 0 "[ . ]" 1
110 1 17 GLU HB3 1 18 ASN H . . 6.000 3.187 2.256 4.056 . 0 0 "[ . ]" 1
111 1 18 ASN H 1 19 TYR H . . 3.400 2.204 1.770 2.593 . 0 0 "[ . ]" 1
112 1 18 ASN HA 1 19 TYR H . . 3.400 3.376 3.168 3.474 0.074 7 0 "[ . ]" 1
113 1 18 ASN HB2 1 19 TYR H . . 6.000 3.599 2.525 4.368 . 0 0 "[ . ]" 1
114 1 18 ASN HB3 1 19 TYR H . . 6.000 3.450 2.241 4.219 . 0 0 "[ . ]" 1
115 1 19 TYR H 1 20 CYS H . . 3.400 2.749 1.902 3.395 . 0 0 "[ . ]" 1
116 1 19 TYR HA 1 20 CYS H . . 4.300 3.073 2.519 3.542 . 0 0 "[ . ]" 1
117 1 19 TYR HB2 2 15 LEU MD1 . . 6.100 4.247 3.527 4.766 . 0 0 "[ . ]" 1
118 1 19 TYR HB2 2 15 LEU MD2 . . 6.100 3.361 2.114 4.533 . 0 0 "[ . ]" 1
119 1 19 TYR HB3 2 15 LEU MD1 . . 6.100 4.398 2.787 4.947 . 0 0 "[ . ]" 1
120 1 19 TYR HB3 2 15 LEU MD2 . . 6.100 3.514 1.920 5.227 . 0 0 "[ . ]" 1
121 1 20 CYS H 1 21 ASN H . . 4.300 3.182 2.013 4.398 0.098 6 0 "[ . ]" 1
122 1 20 CYS HA 1 21 ASN H . . 3.400 2.929 2.080 3.480 0.080 2 0 "[ . ]" 1
123 1 20 CYS HB2 1 21 ASN H . . 5.100 3.288 1.935 4.285 . 0 0 "[ . ]" 1
124 1 20 CYS HB3 1 21 ASN H . . 5.100 3.137 2.183 4.502 . 0 0 "[ . ]" 1
125 2 1 PHE HA 2 2 VAL H . . 2.700 2.361 2.150 2.708 0.008 9 0 "[ . ]" 1
126 2 1 PHE HB2 2 2 VAL H . . 5.100 3.852 2.197 4.630 . 0 0 "[ . ]" 1
127 2 1 PHE HB3 2 2 VAL H . . 5.100 3.894 3.298 4.473 . 0 0 "[ . ]" 1
128 2 2 VAL H 2 3 ASN H . . 4.300 3.850 2.142 4.381 0.081 9 0 "[ . ]" 1
129 2 2 VAL HA 2 3 ASN H . . 2.700 2.357 2.007 2.806 0.106 2 0 "[ . ]" 1
130 2 2 VAL HB 2 3 ASN H . . 3.400 2.889 1.872 3.513 0.113 8 0 "[ . ]" 1
131 2 2 VAL MG1 2 3 ASN H . . 6.100 3.821 3.458 4.149 . 0 0 "[ . ]" 1
132 2 2 VAL MG2 2 3 ASN H . . 6.100 3.527 2.324 4.124 . 0 0 "[ . ]" 1
133 2 3 ASN HA 2 4 GLN H . . 2.700 2.393 2.178 2.703 0.003 5 0 "[ . ]" 1
134 2 3 ASN HB2 2 4 GLN H . . 5.100 4.315 3.348 4.525 . 0 0 "[ . ]" 1
135 2 3 ASN HB3 2 4 GLN H . . 5.100 4.086 2.135 4.662 . 0 0 "[ . ]" 1
136 2 4 GLN H 2 5 HIS H . . 4.300 4.354 4.338 4.383 0.083 8 0 "[ . ]" 1
137 2 4 GLN HA 2 5 HIS H . . 3.400 2.534 2.350 2.627 . 0 0 "[ . ]" 1
138 2 4 GLN HB3 2 5 HIS H . . 3.400 3.192 2.760 3.406 0.006 4 0 "[ . ]" 1
139 2 5 HIS H 2 6 LEU H . . 4.300 4.335 4.068 4.410 0.110 2 0 "[ . ]" 1
140 2 5 HIS HA 2 6 LEU H . . 3.400 2.090 2.015 2.209 . 0 0 "[ . ]" 1
141 2 6 LEU H 2 7 CYS H . . 4.300 3.910 3.265 4.294 . 0 0 "[ . ]" 1
142 2 6 LEU HA 2 7 CYS H . . 2.700 2.259 2.078 2.453 . 0 0 "[ . ]" 1
143 2 6 LEU MD1 2 11 LEU HA . . 7.000 4.605 3.392 5.795 . 0 0 "[ . ]" 1
144 2 6 LEU MD2 2 11 LEU HA . . 7.000 4.726 3.176 6.079 . 0 0 "[ . ]" 1
145 2 7 CYS H 2 10 HIS HB2 . . 4.300 2.837 2.467 3.437 . 0 0 "[ . ]" 1
146 2 7 CYS H 2 10 HIS HB3 . . 4.300 3.912 3.433 4.293 . 0 0 "[ . ]" 1
147 2 7 CYS HB2 2 8 GLY H . . 6.000 3.766 2.590 4.712 . 0 0 "[ . ]" 1
148 2 7 CYS HB3 2 8 GLY H . . 6.000 2.939 1.933 4.409 . 0 0 "[ . ]" 1
149 2 8 GLY H 2 9 SER H . . 4.300 3.520 2.239 4.370 0.070 4 0 "[ . ]" 1
150 2 8 GLY HA2 2 9 SER H . . 3.400 2.527 2.153 3.403 0.003 6 0 "[ . ]" 1
151 2 9 SER H 2 10 HIS H . . 3.400 2.770 1.673 3.117 . 0 0 "[ . ]" 1
152 2 9 SER H 2 12 VAL MG2 . . 5.300 3.572 2.551 4.445 . 0 0 "[ . ]" 1
153 2 9 SER HA 2 10 HIS H . . 3.400 3.434 3.395 3.470 0.070 1 0 "[ . ]" 1
154 2 9 SER HA 2 12 VAL H . . 3.400 3.415 3.305 3.462 0.062 7 0 "[ . ]" 1
155 2 9 SER HB2 2 10 HIS H . . 4.400 3.424 2.561 3.937 . 0 0 "[ . ]" 1
156 2 9 SER HB3 2 10 HIS H . . 4.400 2.984 2.105 4.024 . 0 0 "[ . ]" 1
157 2 10 HIS H 2 11 LEU H . . 3.400 2.834 2.501 3.046 . 0 0 "[ . ]" 1
158 2 10 HIS HA 2 11 LEU H . . 4.300 3.455 3.172 3.532 . 0 0 "[ . ]" 1
159 2 10 HIS HA 2 13 GLU H . . 4.300 3.826 3.374 4.006 . 0 0 "[ . ]" 1
160 2 10 HIS HA 2 13 GLU HB2 . . 5.100 3.392 2.414 4.832 . 0 0 "[ . ]" 1
161 2 10 HIS HA 2 13 GLU HB3 . . 5.100 4.846 4.090 5.165 0.065 4 0 "[ . ]" 1
162 2 10 HIS HA 2 13 GLU HG2 . . 6.000 4.776 2.117 5.635 . 0 0 "[ . ]" 1
163 2 10 HIS HA 2 13 GLU HG3 . . 6.000 3.874 2.720 5.271 . 0 0 "[ . ]" 1
164 2 10 HIS HB2 2 11 LEU H . . 6.000 2.486 2.132 3.698 . 0 0 "[ . ]" 1
165 2 10 HIS HB3 2 11 LEU H . . 6.000 3.560 3.330 4.336 . 0 0 "[ . ]" 1
166 2 11 LEU H 2 12 VAL H . . 3.400 2.879 2.031 3.187 . 0 0 "[ . ]" 1
167 2 11 LEU HA 2 12 VAL H . . 4.300 3.540 3.484 3.586 . 0 0 "[ . ]" 1
168 2 11 LEU HA 2 14 ALA H . . 4.300 3.806 3.426 4.110 . 0 0 "[ . ]" 1
169 2 11 LEU HA 2 14 ALA MB . . 4.400 2.568 2.242 3.048 . 0 0 "[ . ]" 1
170 2 11 LEU HB2 2 12 VAL H . . 4.300 2.218 1.813 2.606 . 0 0 "[ . ]" 1
171 2 11 LEU HB3 2 12 VAL H . . 4.300 3.113 2.548 3.483 . 0 0 "[ . ]" 1
172 2 12 VAL H 2 13 GLU H . . 3.400 2.952 2.669 3.260 . 0 0 "[ . ]" 1
173 2 12 VAL HA 2 13 GLU H . . 4.300 3.520 3.467 3.585 . 0 0 "[ . ]" 1
174 2 12 VAL HA 2 15 LEU HB2 . . 5.100 4.804 3.487 5.203 0.103 4 0 "[ . ]" 1
175 2 12 VAL HA 2 15 LEU HB3 . . 5.100 4.880 4.244 5.113 0.013 9 0 "[ . ]" 1
176 2 12 VAL HA 2 15 LEU MD1 . . 7.000 2.901 2.526 3.688 . 0 0 "[ . ]" 1
177 2 12 VAL HA 2 15 LEU MD2 . . 7.000 2.797 1.954 4.944 . 0 0 "[ . ]" 1
178 2 12 VAL HA 2 15 LEU HG . . 3.400 2.785 2.440 3.454 0.054 2 0 "[ . ]" 1
179 2 12 VAL HB 2 13 GLU H . . 3.400 2.252 2.103 2.383 . 0 0 "[ . ]" 1
180 2 12 VAL MG1 2 16 TYR H . . 7.000 4.255 3.970 4.570 . 0 0 "[ . ]" 1
181 2 12 VAL MG2 2 16 TYR H . . 7.000 5.833 5.684 5.994 . 0 0 "[ . ]" 1
182 2 13 GLU H 2 14 ALA H . . 3.400 2.945 2.858 3.026 . 0 0 "[ . ]" 1
183 2 13 GLU HA 2 14 ALA H . . 4.300 3.437 2.888 3.597 . 0 0 "[ . ]" 1
184 2 13 GLU HA 2 16 TYR H . . 4.300 3.406 3.218 3.588 . 0 0 "[ . ]" 1
185 2 13 GLU HA 2 16 TYR HB3 . . 3.400 3.471 3.405 3.504 0.104 7 0 "[ . ]" 1
186 2 13 GLU HA 2 16 TYR HD1 . . 3.400 3.313 2.882 3.438 0.038 2 0 "[ . ]" 1
187 2 13 GLU HB2 2 14 ALA H . . 6.000 2.657 2.071 4.406 . 0 0 "[ . ]" 1
188 2 13 GLU HB3 2 14 ALA H . . 6.000 3.621 3.260 4.533 . 0 0 "[ . ]" 1
189 2 13 GLU HB3 2 16 TYR HD1 . . 4.300 4.358 4.321 4.397 0.097 1 0 "[ . ]" 1
190 2 14 ALA H 2 15 LEU H . . 3.400 2.828 1.957 3.230 . 0 0 "[ . ]" 1
191 2 14 ALA HA 2 15 LEU H . . 4.300 3.529 3.494 3.562 . 0 0 "[ . ]" 1
192 2 14 ALA HA 2 17 LEU H . . 3.400 3.446 3.422 3.473 0.073 1 0 "[ . ]" 1
193 2 14 ALA HA 2 17 LEU HB2 . . 3.400 2.326 2.144 2.647 . 0 0 "[ . ]" 1
194 2 14 ALA HA 2 17 LEU HB3 . . 3.400 2.900 2.148 3.291 . 0 0 "[ . ]" 1
195 2 14 ALA MB 2 15 LEU H . . 3.700 2.281 2.061 2.397 . 0 0 "[ . ]" 1
196 2 15 LEU H 2 16 TYR H . . 3.400 2.622 2.496 2.778 . 0 0 "[ . ]" 1
197 2 15 LEU HA 2 16 TYR H . . 4.300 3.539 3.472 3.586 . 0 0 "[ . ]" 1
198 2 15 LEU HA 2 18 VAL H . . 3.400 3.444 3.404 3.523 0.123 9 0 "[ . ]" 1
199 2 15 LEU HA 2 18 VAL HB . . 3.400 3.339 3.187 3.438 0.038 4 0 "[ . ]" 1
200 2 15 LEU HA 2 19 CYS H . . 4.300 4.267 4.087 4.360 0.060 7 0 "[ . ]" 1
201 2 15 LEU HB2 2 16 TYR H . . 5.100 3.388 2.012 4.075 . 0 0 "[ . ]" 1
202 2 15 LEU HB3 2 16 TYR H . . 5.100 3.864 3.208 4.157 . 0 0 "[ . ]" 1
203 2 15 LEU MD1 2 16 TYR H . . 6.100 2.827 2.178 4.408 . 0 0 "[ . ]" 1
204 2 15 LEU MD2 2 16 TYR H . . 6.100 4.006 3.820 4.420 . 0 0 "[ . ]" 1
205 2 16 TYR H 2 17 LEU H . . 4.300 2.530 2.375 2.722 . 0 0 "[ . ]" 1
206 2 16 TYR HA 2 17 LEU H . . 3.400 3.335 3.289 3.412 0.012 5 0 "[ . ]" 1
207 2 16 TYR HA 2 19 CYS HB3 . . 4.300 3.865 3.582 4.309 0.009 7 0 "[ . ]" 1
208 2 16 TYR HB2 2 17 LEU H . . 5.100 4.568 4.501 4.642 . 0 0 "[ . ]" 1
209 2 16 TYR HB3 2 17 LEU H . . 5.100 4.054 3.879 4.187 . 0 0 "[ . ]" 1
210 2 16 TYR HD1 2 17 LEU HG . . 4.300 4.076 3.630 4.324 0.024 6 0 "[ . ]" 1
211 2 17 LEU H 2 18 VAL H . . 3.400 2.217 2.061 2.484 . 0 0 "[ . ]" 1
212 2 17 LEU HA 2 18 VAL H . . 4.300 3.523 3.423 3.589 . 0 0 "[ . ]" 1
213 2 17 LEU HB3 2 18 VAL H . . 3.400 2.604 2.278 3.150 . 0 0 "[ . ]" 1
214 2 18 VAL H 2 19 CYS H . . 3.400 2.389 2.073 2.585 . 0 0 "[ . ]" 1
215 2 18 VAL HA 2 19 CYS H . . 3.400 3.448 3.435 3.463 0.063 9 0 "[ . ]" 1
216 2 18 VAL HB 2 19 CYS H . . 3.400 2.490 2.279 2.727 . 0 0 "[ . ]" 1
217 2 18 VAL MG1 2 19 CYS H . . 6.100 3.529 3.341 3.791 . 0 0 "[ . ]" 1
218 2 18 VAL MG1 2 19 CYS HA . . 7.000 3.968 3.718 4.217 . 0 0 "[ . ]" 1
219 2 18 VAL MG2 2 19 CYS H . . 6.100 3.661 3.501 3.791 . 0 0 "[ . ]" 1
220 2 18 VAL MG2 2 19 CYS HA . . 7.000 5.578 5.521 5.644 . 0 0 "[ . ]" 1
221 2 19 CYS H 2 20 GLY H . . 3.400 2.959 2.593 3.423 0.023 6 0 "[ . ]" 1
222 2 19 CYS HA 2 20 GLY H . . 3.400 2.811 2.499 3.451 0.051 3 0 "[ . ]" 1
223 2 19 CYS HB3 2 20 GLY H . . 4.300 4.145 2.562 4.366 0.066 9 0 "[ . ]" 1
224 2 20 GLY H 2 21 GLU H . . 3.400 2.524 1.820 3.200 . 0 0 "[ . ]" 1
225 2 20 GLY HA2 2 21 GLU H . . 4.300 3.041 2.355 3.522 . 0 0 "[ . ]" 1
226 2 20 GLY HA3 2 21 GLU H . . 3.400 3.043 2.434 3.451 0.051 6 0 "[ . ]" 1
227 2 21 GLU HA 2 22 ARG H . . 3.400 2.693 2.137 3.461 0.061 4 0 "[ . ]" 1
228 2 22 ARG H 2 23 GLY H . . 3.400 2.763 2.259 3.421 0.021 2 0 "[ . ]" 1
229 2 22 ARG HA 2 23 GLY H . . 3.400 3.055 2.527 3.470 0.070 8 0 "[ . ]" 1
230 2 23 GLY HA2 2 24 GLY H . . 3.400 2.927 2.462 3.461 0.061 8 0 "[ . ]" 1
231 2 23 GLY HA3 2 24 GLY H . . 3.400 2.737 2.194 3.467 0.067 5 0 "[ . ]" 1
232 2 24 GLY HA2 2 25 PHE H . . 2.700 2.581 2.455 2.935 0.235 4 0 "[ . ]" 1
233 2 24 GLY HA3 2 25 PHE H . . 2.700 2.530 2.365 2.837 0.137 4 0 "[ . ]" 1
234 2 25 PHE HA 2 26 TYR H . . 3.400 2.835 2.051 3.477 0.077 6 0 "[ . ]" 1
235 2 25 PHE HB2 2 26 TYR H . . 4.400 3.626 2.104 4.422 0.022 5 0 "[ . ]" 1
236 2 25 PHE HB3 2 26 TYR H . . 4.400 3.432 2.167 4.266 . 0 0 "[ . ]" 1
237 2 26 TYR HA 2 27 THR H . . 2.700 2.479 2.118 2.714 0.014 8 0 "[ . ]" 1
238 2 26 TYR HB2 2 27 THR H . . 5.100 3.688 2.025 4.552 . 0 0 "[ . ]" 1
239 2 26 TYR HB3 2 27 THR H . . 5.100 3.624 2.195 4.592 . 0 0 "[ . ]" 1
240 2 27 THR HA 2 28 PRO HD2 . . 4.400 3.115 2.270 4.038 . 0 0 "[ . ]" 1
241 2 27 THR HA 2 28 PRO HD3 . . 4.400 3.266 2.241 4.414 0.014 9 0 "[ . ]" 1
242 2 27 THR MG 2 28 PRO HD2 . . 5.400 3.932 3.302 4.625 . 0 0 "[ . ]" 1
243 2 27 THR MG 2 28 PRO HD3 . . 5.400 4.137 2.765 4.809 . 0 0 "[ . ]" 1
244 2 28 PRO HA 2 29 LYS H . . 3.400 2.874 2.110 3.478 0.078 1 0 "[ . ]" 1
245 2 28 PRO HB2 2 29 LYS H . . 5.100 3.348 2.132 4.295 . 0 0 "[ . ]" 1
246 2 28 PRO HB3 2 29 LYS H . . 5.100 3.892 2.057 4.642 . 0 0 "[ . ]" 1
247 2 29 LYS HA 2 30 THR H . . 3.400 2.716 2.229 3.472 0.072 4 0 "[ . ]" 1
248 2 29 LYS HB2 2 30 THR H . . 6.000 3.438 2.906 4.280 . 0 0 "[ . ]" 1
249 2 29 LYS HB3 2 30 THR H . . 6.000 2.620 1.944 4.436 . 0 0 "[ . ]" 1
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