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 |
|
|
596168 |
2mvu   |
25284 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mvu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_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 0.500
_Stereo_assign_list.Total_e_high_states 112.437
_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 4 LEU QB 77 no 10.0 62.5 0.007 0.010 0.004 12 7 no 0.206 0 0
1 4 LEU QD 24 no 100.0 100.0 4.402 4.402 0.000 29 16 no 0.044 0 0
1 5 LEU QB 30 no 50.0 99.4 0.107 0.107 0.001 27 17 no 0.107 0 0
1 5 LEU QD 69 no 95.0 99.9 2.390 2.391 0.001 13 3 no 0.080 0 0
1 8 ASP QB 89 no 100.0 36.3 0.000 0.001 0.000 7 7 no 0.107 0 0
1 9 ASP QB 25 no 25.0 87.9 0.013 0.015 0.002 29 17 no 0.107 0 0
1 10 LEU QB 22 no 100.0 99.7 0.193 0.194 0.001 30 19 no 0.107 0 0
1 10 LEU QD 1 no 100.0 99.5 2.407 2.419 0.012 60 39 no 0.155 0 0
1 11 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 11 ARG QG 12 no 20.0 54.8 0.000 0.001 0.000 36 19 no 0.069 0 0
1 12 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 12 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 12 ARG QG 75 no 100.0 100.0 0.204 0.204 0.000 12 6 no 0.000 0 0
1 14 LEU QB 51 no 80.0 98.7 0.108 0.109 0.001 19 10 no 0.112 0 0
1 14 LEU QD 5 no 100.0 100.0 3.513 3.514 0.000 48 33 no 0.051 0 0
1 15 VAL QG 6 no 100.0 100.0 6.721 6.723 0.002 44 20 no 0.093 0 0
1 16 GLU QB 80 no 100.0 100.0 0.033 0.033 0.000 11 6 no 0.000 0 0
1 16 GLU QG 64 no 35.0 96.4 0.073 0.075 0.003 15 9 no 0.093 0 0
1 17 SER QB 46 no 65.0 99.7 0.035 0.035 0.000 21 4 no 0.023 0 0
1 19 GLY QA 100 no 15.0 13.2 0.000 0.000 0.000 2 2 no 0.080 0 0
1 20 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 20 GLU QG 99 no 40.0 100.0 0.204 0.204 0.000 2 0 no 0.001 0 0
1 22 ASP QB 101 no 35.0 95.4 0.025 0.026 0.001 1 0 no 0.092 0 0
1 25 ASP QB 86 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 26 LEU QB 72 no 40.0 100.0 0.001 0.001 0.000 13 5 no 0.000 0 0
1 26 LEU QD 4 no 100.0 100.0 5.670 5.671 0.001 50 24 no 0.067 0 0
1 27 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 28 GLY QA 90 no 15.0 85.3 0.005 0.006 0.001 5 0 no 0.097 0 0
1 29 ASP QB 91 no 10.0 98.8 0.008 0.008 0.000 5 1 no 0.043 0 0
1 30 PHE QB 32 no 10.0 100.0 0.013 0.013 0.000 26 13 no 0.000 0 0
1 31 LEU QB 59 no 30.0 83.4 0.005 0.006 0.001 17 7 no 0.068 0 0
1 31 LEU QD 16 no 100.0 100.0 14.284 14.284 0.000 33 14 no 0.041 0 0
1 32 ASP QB 73 no 100.0 100.0 0.000 0.000 0.000 13 7 no 0.017 0 0
1 33 LEU QB 58 no 10.0 56.6 0.000 0.000 0.000 17 6 no 0.036 0 0
1 33 LEU QD 14 no 100.0 100.0 7.443 7.447 0.004 35 11 no 0.142 0 0
1 34 ARG QB 36 no 100.0 100.0 0.447 0.447 0.000 25 17 no 0.035 0 0
1 34 ARG QD 57 no 65.0 99.9 0.154 0.154 0.000 18 12 no 0.035 0 0
1 34 ARG QG 60 no 10.0 100.0 0.000 0.000 0.000 17 9 no 0.000 0 0
1 35 PHE QB 42 no 100.0 100.0 0.409 0.409 0.000 22 11 no 0.026 0 0
1 36 GLU QB 82 no 30.0 89.7 0.000 0.000 0.000 10 4 no 0.016 0 0
1 36 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 37 ASP QB 28 no 65.0 99.6 0.022 0.022 0.000 28 20 no 0.041 0 0
1 38 ILE QG 11 no 100.0 100.0 0.618 0.618 0.000 36 13 no 0.016 0 0
1 39 GLY QA 85 no 30.0 100.0 0.201 0.201 0.000 8 0 no 0.003 0 0
1 40 TYR QB 10 no 80.0 81.8 0.015 0.018 0.003 38 25 no 0.136 0 0
1 41 ASP QB 79 no 100.0 99.4 0.524 0.528 0.003 11 1 no 0.133 0 0
1 42 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 43 LEU QB 84 no 100.0 100.0 1.016 1.016 0.000 9 1 no 0.011 0 0
1 43 LEU QD 76 no 100.0 99.8 0.997 0.999 0.002 12 7 no 0.115 0 0
1 45 LEU QB 44 no 100.0 100.0 0.056 0.056 0.000 22 12 no 0.000 0 0
1 45 LEU QD 7 no 100.0 97.1 1.299 1.339 0.039 43 19 no 0.237 0 0
1 46 MET QB 93 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 46 MET QG 71 no 100.0 99.1 1.806 1.822 0.016 13 4 no 0.163 0 0
1 47 GLU QB 27 no 100.0 99.7 6.339 6.355 0.016 28 16 no 0.163 0 0
1 47 GLU QG 67 no 0.0 0.0 0.000 0.001 0.001 14 9 no 0.115 0 0
1 51 ARG QB 17 no 30.0 70.2 0.004 0.006 0.002 33 24 no 0.081 0 0
1 51 ARG QD 52 no 100.0 99.2 1.168 1.178 0.010 19 13 no 0.155 0 0
1 51 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.000 0 0
1 52 LEU QB 21 no 100.0 100.0 0.321 0.321 0.000 30 15 no 0.000 0 0
1 52 LEU QD 3 no 100.0 100.0 10.745 10.750 0.005 56 40 no 0.142 0 0
1 53 GLU QB 54 no 100.0 100.0 0.361 0.361 0.000 18 8 no 0.000 0 0
1 53 GLU QG 20 no 100.0 85.1 0.515 0.605 0.090 31 15 no 0.727 0 2
1 55 ARG QB 26 no 100.0 100.0 0.200 0.200 0.000 28 10 no 0.000 0 0
1 55 ARG QD 61 no 75.0 100.0 0.082 0.082 0.000 17 12 no 0.022 0 0
1 55 ARG QG 43 no 60.0 100.0 0.024 0.024 0.000 22 12 no 0.000 0 0
1 56 TYR QB 31 no 100.0 99.9 0.237 0.237 0.000 26 12 no 0.057 0 0
1 57 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 VAL QG 19 no 100.0 99.6 0.831 0.834 0.003 31 8 no 0.100 0 0
1 59 SER QB 78 no 80.0 99.9 0.290 0.290 0.000 11 0 no 0.053 0 0
1 60 ILE QG 70 no 25.0 87.8 0.010 0.012 0.001 13 4 no 0.083 0 0
1 61 PRO QB 48 no 100.0 100.0 1.587 1.587 0.000 21 8 no 0.000 0 0
1 61 PRO QD 29 no 100.0 100.0 0.240 0.240 0.000 27 14 no 0.015 0 0
1 62 ASP QB 63 no 80.0 49.7 0.124 0.250 0.126 15 8 no 0.727 0 3
1 63 ASP QB 74 no 80.0 86.6 0.001 0.001 0.000 12 5 no 0.090 0 0
1 64 VAL QG 49 no 100.0 100.0 2.110 2.110 0.000 21 10 no 0.000 0 0
1 66 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 67 ARG QB 38 no 75.0 98.5 0.112 0.114 0.002 23 2 no 0.090 0 0
1 68 VAL QG 8 no 100.0 100.0 4.327 4.329 0.002 40 11 no 0.071 0 0
1 69 ASP QB 53 no 100.0 98.0 0.012 0.012 0.000 18 1 no 0.142 0 0
1 71 PRO QB 23 no 100.0 100.0 3.340 3.341 0.000 29 14 no 0.041 0 0
1 71 PRO QD 35 no 10.0 100.0 0.000 0.000 0.000 25 16 no 0.000 0 0
1 71 PRO QG 18 no 90.0 99.6 0.104 0.105 0.000 32 20 no 0.069 0 0
1 72 ARG QB 34 no 100.0 100.0 0.299 0.299 0.000 25 16 no 0.009 0 0
1 72 ARG QD 45 no 20.0 99.2 0.002 0.002 0.000 22 16 no 0.012 0 0
1 72 ARG QG 37 no 95.0 100.0 0.206 0.206 0.000 24 18 no 0.015 0 0
1 72 ARG QH2 97 no 10.0 4.0 0.000 0.000 0.000 3 3 no 0.012 0 0
1 73 GLU QB 41 no 100.0 100.0 1.268 1.268 0.000 22 10 no 0.000 0 0
1 73 GLU QG 55 no 65.0 100.0 0.005 0.005 0.000 18 11 no 0.000 0 0
1 74 LEU QB 9 no 100.0 99.7 4.683 4.695 0.012 40 15 no 0.143 0 0
1 74 LEU QD 13 no 100.0 99.1 0.475 0.479 0.004 36 26 no 0.142 0 0
1 75 LEU QB 33 no 75.0 100.0 0.085 0.085 0.000 25 14 no 0.015 0 0
1 75 LEU QD 2 no 100.0 99.8 3.605 3.613 0.008 60 41 no 0.136 0 0
1 76 ASP QB 83 no 100.0 80.7 0.376 0.466 0.090 10 5 no 0.727 0 2
1 77 LEU QB 47 no 100.0 98.7 0.453 0.459 0.006 21 8 no 0.131 0 0
1 77 LEU QD 81 no 100.0 99.9 4.000 4.004 0.004 10 4 no 0.108 0 0
1 78 ILE QG 40 no 100.0 100.0 0.812 0.812 0.000 23 11 no 0.039 0 0
1 79 ASN QB 50 no 100.0 100.0 0.021 0.021 0.000 20 13 no 0.000 0 0
1 79 ASN QD 15 no 100.0 99.5 0.395 0.397 0.002 34 22 no 0.068 0 0
1 82 LEU QB 56 no 100.0 100.0 0.355 0.355 0.000 18 12 no 0.021 0 0
1 82 LEU QD 39 no 100.0 100.0 6.192 6.193 0.000 23 7 no 0.061 0 0
1 84 GLU QB 62 no 85.0 70.9 0.023 0.032 0.009 15 3 no 0.128 0 0
1 84 GLU QG 65 no 70.0 99.5 0.168 0.169 0.001 14 2 no 0.092 0 0
stop_
save_
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