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 |
|
|
584793 |
2mvf   |
25265 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mvf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.478
_Stereo_assign_list.Total_e_high_states 48.030
_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 TYR QB 85 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0
1 1 TYR QD 57 no 60.0 55.8 0.003 0.006 0.002 3 0 no 0.223 0 0
1 2 GLU QB 49 no 90.0 98.9 0.436 0.441 0.005 4 0 no 0.218 0 0
1 2 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ARG QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 3 ARG QG 48 no 5.0 0.9 0.000 0.005 0.005 4 0 no 0.235 0 0
1 4 PHE QB 82 no 25.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 4 PHE QD 56 no 60.0 94.7 0.013 0.014 0.001 3 0 no 0.086 0 0
1 5 ILE QG 4 no 95.0 99.2 1.209 1.219 0.009 10 0 no 0.196 0 0
1 6 ARG QB 87 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.094 0 0
1 6 ARG QD 47 no 5.0 10.2 0.000 0.001 0.001 4 0 no 0.103 0 0
1 7 PRO QB 52 no 100.0 98.7 1.299 1.317 0.018 4 1 no 0.248 0 0
1 7 PRO QD 6 no 100.0 99.1 2.123 2.142 0.019 10 2 no 0.387 0 0
1 8 MET QB 55 no 10.0 26.5 0.010 0.037 0.027 3 0 no 0.328 0 0
1 9 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QB 53 no 90.0 99.3 2.292 2.308 0.016 4 2 no 0.248 0 0
1 10 LEU QD 54 no 15.0 100.0 0.009 0.009 0.000 3 0 no 0.000 0 0
1 11 ARG QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ARG QG 51 no 70.0 99.1 0.287 0.289 0.003 4 1 no 0.193 0 0
1 12 TYR QD 90 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 LYS QD 46 no 0.0 0.0 0.000 0.045 0.045 4 0 no 0.418 0 0
1 13 LYS QE 45 no 100.0 0.6 0.000 0.002 0.002 4 0 no 0.149 0 0
1 13 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QB 44 no 100.0 0.0 0.000 0.039 0.039 4 0 no 0.360 0 0
1 14 LYS QD 86 no 100.0 0.0 0.000 0.008 0.008 2 2 no 0.291 0 0
1 14 LYS QG 21 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.096 0 0
1 16 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 VAL QG 5 no 100.0 100.0 1.848 1.848 0.000 10 1 no 0.000 0 0
1 20 PRO QB 78 no 75.0 98.7 0.014 0.014 0.000 2 0 no 0.049 0 0
1 22 LEU QB 10 no 75.0 99.9 0.097 0.097 0.000 9 4 no 0.050 0 0
1 22 LEU QD 2 no 100.0 99.8 1.563 1.566 0.003 14 5 no 0.102 0 0
1 23 ASN QB 77 no 50.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 VAL QG 12 no 100.0 100.0 1.626 1.626 0.000 8 1 no 0.000 0 0
1 27 GLN QB 16 no 100.0 99.4 1.956 1.969 0.013 7 2 no 0.291 0 0
1 27 GLN QG 76 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 28 LEU QB 15 no 100.0 100.0 0.779 0.779 0.000 7 2 no 0.040 0 0
1 28 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 31 LEU QB 24 no 100.0 99.9 3.247 3.250 0.003 6 2 no 0.141 0 0
1 31 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 32 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 VAL QG 31 no 10.0 67.0 0.012 0.018 0.006 5 0 no 0.256 0 0
1 34 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 35 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 PRO QG 30 no 100.0 99.6 3.647 3.660 0.013 5 0 no 0.280 0 0
1 38 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ASN QB 71 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PRO QD 70 no 95.0 80.5 0.006 0.008 0.002 2 0 no 0.274 0 0
1 41 LEU QB 20 no 15.0 51.4 0.004 0.008 0.004 6 0 no 0.197 0 0
1 41 LEU QD 69 no 10.0 96.3 0.127 0.132 0.005 2 0 no 0.312 0 0
1 42 TYR QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 TYR QD 89 no 5.0 100.0 0.014 0.014 0.000 1 0 no 0.000 0 0
1 44 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LEU QD 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 VAL QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LYS QB 40 no 20.0 91.3 0.001 0.001 0.000 4 0 no 0.040 0 0
1 50 LYS QD 66 no 60.0 50.6 0.000 0.001 0.000 2 0 no 0.037 0 0
1 50 LYS QE 39 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.229 0 0
1 50 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ILE QG 29 no 95.0 98.8 0.026 0.027 0.000 5 0 no 0.057 0 0
1 54 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 56 VAL QG 1 no 100.0 100.0 4.293 4.293 0.000 15 1 no 0.000 0 0
1 57 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QB 27 no 100.0 99.5 1.492 1.500 0.008 5 0 no 0.192 0 0
1 61 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ILE QG 37 no 85.0 7.1 0.002 0.029 0.027 4 0 no 0.384 0 0
1 64 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLY QA 7 no 100.0 99.4 0.579 0.583 0.004 9 0 no 0.270 0 0
1 69 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 69 LYS QD 25 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.088 0 0
1 70 ILE QG 11 no 55.0 63.5 0.150 0.236 0.086 8 0 no 0.375 0 0
1 75 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLN QB 23 no 45.0 58.8 0.002 0.003 0.001 6 2 no 0.137 0 0
1 80 ASN QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 PRO QB 34 no 100.0 100.0 0.700 0.701 0.000 4 0 no 0.061 0 0
1 83 GLU QB 60 no 100.0 100.0 0.155 0.155 0.000 2 0 no 0.000 0 0
1 84 ASN QD 59 no 100.0 99.7 1.617 1.622 0.005 2 0 no 0.141 0 0
1 85 ASP QB 13 no 100.0 86.2 0.223 0.259 0.036 7 0 no 0.317 0 0
1 86 GLY QA 19 no 100.0 99.9 2.357 2.360 0.002 6 0 no 0.090 0 0
1 87 CYS QB 33 no 15.0 94.2 0.002 0.003 0.000 4 0 no 0.038 0 0
1 88 VAL QG 3 no 100.0 100.0 2.279 2.279 0.000 11 0 no 0.000 0 0
1 89 ASN QB 18 no 100.0 98.8 0.682 0.690 0.008 6 0 no 0.175 0 0
1 89 ASN QD 17 no 100.0 99.0 3.535 3.572 0.037 6 0 no 0.231 0 0
1 91 VAL QG 9 no 100.0 100.0 3.104 3.104 0.000 9 2 no 0.000 0 0
1 92 LEU QB 58 no 100.0 99.8 1.736 1.738 0.003 3 2 no 0.230 0 0
1 93 LEU QB 22 no 100.0 99.9 0.382 0.382 0.000 6 2 no 0.062 0 0
1 93 LEU QD 14 no 100.0 100.0 0.366 0.366 0.000 7 2 no 0.036 0 0
1 94 VAL QG 8 no 100.0 99.7 1.245 1.248 0.003 9 1 no 0.230 0 0
stop_
save_
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