NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
653063 |
6trm   |
34468 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6trm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_Stereo_assign_list.Swap_count 25
_Stereo_assign_list.Swap_percentage 32.1
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 12.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11.950
_Stereo_assign_list.Total_e_high_states 182.288
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 1 ASP QB 41 no 90.0 70.9 1.201 1.694 0.492 14 11 no 0.884 0 5
1 3 CYS QB 13 yes 100.0 99.2 0.703 0.708 0.005 21 7 no 0.118 0 0
1 4 GLY QA 76 no 100.0 100.0 0.032 0.032 0.000 2 1 no 0.000 0 0
1 5 GLY QA 65 no 100.0 100.0 0.390 0.390 0.000 6 1 no 0.000 0 0
1 6 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 TYR QB 23 no 100.0 93.7 7.470 7.972 0.502 19 9 no 0.117 0 0
1 8 GLY QA 29 no 100.0 99.7 0.357 0.358 0.001 17 9 no 0.040 0 0
1 9 VAL QG 4 no 100.0 79.3 4.793 6.040 1.247 26 10 no 0.025 0 0
1 10 ASP QB 11 yes 95.0 98.7 0.192 0.195 0.003 21 6 no 0.152 0 0
1 11 GLN QB 32 yes 100.0 99.0 0.983 0.994 0.010 16 6 no 0.123 0 0
1 11 GLN QE 6 no 100.0 83.9 8.801 10.492 1.691 25 14 no 0.240 0 0
1 11 GLN QG 31 no 100.0 100.0 6.303 6.303 0.000 16 6 no 0.039 0 0
1 12 ARG QB 7 no 100.0 99.8 1.937 1.940 0.003 24 10 no 0.074 0 0
1 12 ARG QD 34 no 90.0 96.5 0.207 0.215 0.008 15 2 no 0.336 0 0
1 12 ARG QG 2 no 100.0 99.5 1.215 1.222 0.006 29 6 no 0.114 0 0
1 13 ARG QB 22 yes 100.0 99.8 5.008 5.017 0.010 19 8 no 0.123 0 0
1 13 ARG QD 49 no 85.0 71.9 0.465 0.647 0.182 11 3 yes 1.114 3 3
1 15 ASN QB 56 no 100.0 99.1 0.820 0.828 0.008 9 6 no 0.275 0 0
1 15 ASN QD 40 no 100.0 99.8 0.880 0.881 0.001 14 4 no 0.041 0 0
1 16 SER QB 16 no 65.0 36.8 1.324 3.603 2.279 21 14 yes 1.714 14 28
1 17 PRO QB 74 yes 100.0 100.0 0.181 0.181 0.000 4 0 no 0.013 0 0
1 17 PRO QD 60 no 35.0 1.0 0.005 0.549 0.544 8 5 no 0.000 0 0
1 17 PRO QG 68 no 20.0 11.0 0.036 0.329 0.293 6 3 no 0.786 0 3
1 18 CYS QB 17 no 100.0 99.8 2.506 2.511 0.004 20 3 no 0.095 0 0
1 19 GLN QB 47 yes 95.0 86.7 1.888 2.178 0.290 11 1 yes 1.624 1 5
1 21 SER QB 58 no 60.0 23.7 0.075 0.314 0.240 8 1 no 0.306 0 0
1 22 ASN QB 39 yes 100.0 80.0 0.961 1.201 0.241 14 4 no 0.096 0 0
1 23 GLY QA 50 yes 100.0 76.1 0.980 1.288 0.308 11 4 no 0.086 0 0
1 24 ASP QB 70 yes 100.0 100.0 0.312 0.312 0.000 5 1 no 0.000 0 0
1 25 ARG QB 36 no 100.0 99.3 0.072 0.073 0.000 15 6 no 0.291 0 0
1 25 ARG QD 42 no 95.0 91.6 2.246 2.452 0.206 13 4 yes 1.422 1 1
1 25 ARG QG 46 no 90.0 97.8 1.243 1.272 0.029 11 0 no 0.425 0 0
1 26 HIS QB 10 no 100.0 100.0 5.137 5.138 0.001 21 1 no 0.060 0 0
1 27 PHE QB 14 yes 100.0 100.0 2.395 2.395 0.000 21 9 no 0.026 0 0
1 28 CYS QB 21 yes 100.0 98.0 3.026 3.087 0.060 19 8 no 0.104 0 0
1 29 GLY QA 19 no 100.0 99.9 1.888 1.890 0.002 19 4 no 0.080 0 0
1 30 CYS QB 64 no 60.0 38.1 0.008 0.020 0.012 6 1 no 0.203 0 0
1 31 ASP QB 44 yes 85.0 92.9 0.493 0.530 0.038 12 1 no 0.498 0 0
1 32 ARG QB 38 no 100.0 96.6 1.398 1.448 0.049 14 4 no 0.057 0 0
1 32 ARG QD 71 yes 75.0 42.4 0.192 0.451 0.260 5 2 yes 1.390 2 4
1 32 ARG QG 37 yes 100.0 99.9 0.206 0.206 0.000 15 8 no 0.026 0 0
1 34 GLY QA 15 no 100.0 51.1 0.607 1.189 0.582 21 13 no 0.000 0 0
1 35 ILE QG 27 no 90.0 96.3 0.998 1.036 0.038 17 6 no 0.533 0 1
1 36 VAL QG 1 no 100.0 100.0 44.453 44.470 0.017 59 22 no 0.074 0 0
1 37 GLU QB 25 no 100.0 100.0 1.183 1.183 0.001 17 2 no 0.061 0 0
1 37 GLU QG 33 no 100.0 100.0 0.073 0.073 0.000 15 1 no 0.530 0 2
1 38 CYS QB 9 yes 100.0 99.1 1.671 1.685 0.014 22 7 no 0.092 0 0
1 39 LYS QB 43 no 50.0 22.3 0.055 0.248 0.193 12 1 yes 0.626 0 10
1 39 LYS QD 73 no 100.0 100.0 0.039 0.039 0.000 4 0 no 0.311 0 0
1 40 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 41 GLY QA 62 no 100.0 98.7 0.088 0.089 0.001 6 0 no 0.032 0 0
1 42 LYS QD 48 no 100.0 100.0 0.358 0.358 0.000 11 2 no 0.004 0 0
1 42 LYS QE 75 no 80.0 94.7 0.112 0.118 0.006 4 2 no 0.275 0 0
1 43 TRP QB 3 no 100.0 99.9 10.496 10.504 0.008 28 6 no 0.113 0 0
1 45 GLU QB 45 yes 100.0 99.9 1.013 1.013 0.001 12 2 no 0.044 0 0
1 45 GLU QG 30 yes 100.0 99.8 0.103 0.104 0.000 16 6 no 0.043 0 0
1 46 ILE QG 26 no 100.0 100.0 0.082 0.082 0.000 17 3 no 0.346 0 0
1 47 GLN QB 24 no 100.0 99.4 0.250 0.251 0.002 17 2 no 0.050 0 0
1 47 GLN QE 28 no 80.0 86.8 2.079 2.395 0.316 17 7 no 0.569 0 2
1 47 GLN QG 59 no 100.0 99.2 0.330 0.333 0.003 8 2 no 0.124 0 0
1 48 ASP QB 52 yes 100.0 100.0 0.570 0.570 0.000 10 2 no 0.000 0 0
1 49 CYS QB 12 no 100.0 92.4 3.139 3.399 0.260 21 7 yes 1.120 4 4
1 50 GLY QA 67 yes 100.0 100.0 0.108 0.108 0.000 6 3 no 0.000 0 0
1 51 GLY QA 57 no 95.0 37.0 0.039 0.106 0.067 8 1 no 0.000 0 0
1 53 SER QB 61 no 75.0 98.3 0.749 0.762 0.013 7 0 no 0.229 0 0
1 54 CYS QB 8 no 100.0 56.2 0.817 1.454 0.636 22 6 no 0.026 0 0
1 55 ARG QD 55 no 100.0 100.0 3.044 3.044 0.000 9 1 no 0.019 0 0
1 55 ARG QG 63 yes 100.0 99.9 2.107 2.109 0.002 6 1 no 0.065 0 0
1 56 GLY QA 20 no 100.0 98.6 1.291 1.309 0.018 19 8 no 0.160 0 0
1 57 VAL QG 5 no 100.0 100.0 17.250 17.252 0.001 25 11 no 0.140 0 0
1 58 SER QB 35 yes 90.0 96.5 1.414 1.465 0.051 15 5 no 0.428 0 0
1 59 GLN QB 54 yes 100.0 100.0 0.677 0.677 0.000 10 3 no 0.000 0 0
1 59 GLN QE 72 no 45.0 80.5 0.086 0.107 0.021 5 3 no 0.379 0 0
1 60 GLY QA 18 yes 95.0 89.3 0.817 0.915 0.098 20 8 yes 1.395 1 1
1 63 ARG QB 51 yes 100.0 91.2 3.467 3.801 0.334 10 2 yes 0.898 0 12
1 63 ARG QD 66 yes 95.0 99.6 1.455 1.460 0.005 6 2 no 0.323 0 0
1 63 ARG QG 69 no 100.0 100.0 0.504 0.504 0.000 5 0 no 0.000 0 0
1 64 CYS QB 53 no 60.0 67.0 0.481 0.718 0.237 10 3 yes 0.708 0 24
stop_
save_
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