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 |
|
|
444084 |
2kgd   |
16202 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kgd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.9
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 8.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.186
_Stereo_assign_list.Total_e_high_states 84.669
_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 57 no 100.0 99.5 0.616 0.619 0.003 18 9 no 0.174 0 0
1 4 LEU QD 13 yes 100.0 100.0 1.602 1.602 0.000 36 22 no 0.029 0 0
1 5 LEU QB 30 no 40.0 16.1 0.007 0.041 0.034 28 18 no 0.552 0 1
1 5 LEU QD 11 no 80.0 48.5 0.385 0.794 0.409 37 18 yes 1.220 3 7
1 8 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 9 ASP QB 25 no 65.0 3.7 0.012 0.320 0.308 29 15 no 0.249 0 0
1 10 LEU QB 33 no 100.0 100.0 0.355 0.355 0.000 27 17 no 0.009 0 0
1 10 LEU QD 1 no 100.0 98.7 6.453 6.535 0.082 72 48 no 0.889 0 3
1 11 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 11 ARG QD 93 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.093 0 0
1 11 ARG QG 50 no 100.0 99.8 0.002 0.002 0.000 20 6 no 0.009 0 0
1 12 ARG QB 101 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 12 ARG QD 64 no 15.0 99.8 0.014 0.014 0.000 16 8 no 0.023 0 0
1 12 ARG QG 70 no 85.0 93.8 0.030 0.032 0.002 13 5 no 0.196 0 0
1 14 LEU QB 43 no 85.0 99.7 0.023 0.023 0.000 22 10 no 0.379 0 0
1 14 LEU QD 7 no 85.0 76.4 3.616 4.733 1.118 54 31 yes 1.661 7 20
1 15 VAL QG 17 no 100.0 99.6 6.611 6.636 0.025 34 17 no 0.379 0 0
1 16 GLU QB 44 no 100.0 99.0 0.617 0.624 0.007 22 11 no 0.164 0 0
1 16 GLU QG 61 no 30.0 61.2 0.204 0.332 0.129 17 8 yes 1.082 5 6
1 17 SER QB 36 no 80.0 1.7 0.006 0.329 0.324 25 7 no 0.237 0 0
1 19 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 20 GLU QB 85 no 5.0 100.0 0.001 0.001 0.000 9 1 no 0.000 0 0
1 25 ASP QB 84 no 95.0 99.2 0.000 0.000 0.000 9 1 no 0.024 0 0
1 26 LEU QB 72 no 5.0 100.0 0.000 0.000 0.000 12 5 no 0.000 0 0
1 26 LEU QD 10 no 95.0 97.0 5.309 5.476 0.167 38 15 yes 1.117 1 4
1 27 SER QB 92 no 70.0 45.3 0.014 0.030 0.017 6 0 no 0.234 0 0
1 28 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ASP QB 87 no 25.0 97.7 0.026 0.027 0.001 8 0 no 0.106 0 0
1 30 PHE QB 21 no 35.0 64.9 0.241 0.371 0.130 32 17 no 0.880 0 3
1 31 LEU QB 32 no 100.0 89.9 0.409 0.455 0.046 27 15 no 0.622 0 2
1 31 LEU QD 6 no 85.0 84.3 5.618 6.662 1.044 58 33 yes 1.583 7 22
1 32 ASP QB 79 no 75.0 21.0 0.002 0.011 0.009 11 6 no 0.330 0 0
1 33 LEU QB 54 no 95.0 99.7 0.041 0.041 0.000 18 6 no 0.480 0 0
1 33 LEU QD 16 no 30.0 8.0 0.012 0.147 0.135 34 15 no 0.880 0 3
1 34 ARG QB 47 no 100.0 99.8 0.235 0.236 0.001 21 9 no 0.105 0 0
1 34 ARG QD 60 no 40.0 67.2 0.577 0.858 0.281 17 8 yes 1.569 7 10
1 34 ARG QG 51 no 40.0 95.4 0.003 0.003 0.000 20 7 no 0.049 0 0
1 35 PHE QB 37 no 100.0 99.9 1.013 1.013 0.001 25 9 no 0.100 0 0
1 36 GLU QB 88 no 35.0 83.3 0.022 0.026 0.004 8 1 no 0.295 0 0
1 37 ASP QB 56 no 40.0 98.8 0.045 0.046 0.001 18 8 no 0.105 0 0
1 38 ILE QG 14 no 100.0 100.0 1.468 1.469 0.001 35 7 no 0.105 0 0
1 39 GLY QA 89 no 100.0 93.8 0.135 0.144 0.009 7 2 no 0.210 0 0
1 40 TYR QB 9 no 20.0 48.1 0.023 0.048 0.025 40 25 no 0.310 0 0
1 41 ASP QB 75 no 85.0 87.9 0.364 0.414 0.050 11 2 no 0.649 0 1
1 42 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 43 LEU QB 76 no 100.0 99.1 0.238 0.240 0.002 11 3 no 0.105 0 0
1 43 LEU QD 67 no 100.0 100.0 0.162 0.162 0.000 14 4 no 0.024 0 0
1 45 LEU QB 18 no 100.0 98.0 0.398 0.407 0.008 33 14 no 0.406 0 0
1 45 LEU QD 2 no 100.0 98.7 6.070 6.151 0.081 71 31 no 0.614 0 2
1 46 MET QB 90 no 100.0 0.0 0.000 0.000 0.000 7 6 no 0.000 0 0
1 46 MET QG 12 no 100.0 99.5 2.380 2.391 0.011 36 21 no 0.129 0 0
1 47 GLU QB 35 no 100.0 99.9 1.009 1.011 0.001 26 17 no 0.088 0 0
1 47 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 51 ARG QB 20 no 95.0 99.5 0.034 0.034 0.000 33 22 no 0.450 0 0
1 51 ARG QD 49 no 65.0 54.9 0.220 0.401 0.181 21 11 no 0.972 0 5
1 51 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.000 0 0
1 52 LEU QB 27 no 100.0 87.6 0.239 0.273 0.034 29 16 no 0.450 0 0
1 52 LEU QD 4 no 100.0 100.0 3.919 3.921 0.001 65 43 no 0.107 0 0
1 53 GLU QB 48 no 95.0 93.0 1.119 1.203 0.084 21 10 yes 1.104 1 2
1 53 GLU QG 23 no 95.0 50.0 0.059 0.118 0.059 31 16 no 0.921 0 2
1 54 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 55 ARG QB 28 no 100.0 100.0 0.322 0.322 0.000 28 12 no 0.000 0 0
1 55 ARG QD 40 no 80.0 24.8 0.002 0.007 0.005 24 13 no 0.348 0 0
1 55 ARG QG 46 no 100.0 99.9 0.903 0.903 0.001 22 15 no 0.102 0 0
1 56 TYR QB 24 no 100.0 89.7 0.347 0.386 0.040 30 17 no 0.593 0 2
1 57 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 58 VAL QG 8 no 15.0 5.5 0.007 0.121 0.114 49 25 no 0.921 0 3
1 59 SER QB 69 no 95.0 97.5 0.021 0.022 0.001 13 4 no 0.220 0 0
1 60 ILE QG 74 no 20.0 93.3 0.018 0.019 0.001 11 1 no 0.149 0 0
1 61 PRO QB 59 no 100.0 99.9 0.337 0.337 0.000 17 7 no 0.057 0 0
1 61 PRO QD 42 no 100.0 100.0 0.497 0.497 0.000 22 9 no 0.000 0 0
1 61 PRO QG 103 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 62 ASP QB 66 no 50.0 94.6 0.143 0.151 0.008 15 10 no 0.406 0 0
1 63 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 64 VAL QG 15 no 100.0 99.9 1.387 1.388 0.001 35 16 no 0.076 0 0
1 66 GLY QA 62 no 5.0 53.4 0.000 0.000 0.000 17 10 no 0.043 0 0
1 67 ARG QB 63 no 95.0 84.1 0.725 0.863 0.137 16 2 no 0.968 0 2
1 68 VAL QG 5 no 100.0 100.0 7.572 7.574 0.002 62 32 no 0.060 0 0
1 69 ASP QB 81 no 60.0 44.9 0.011 0.026 0.014 10 0 no 0.257 0 0
1 71 PRO QB 26 no 100.0 82.2 1.560 1.896 0.337 29 16 no 0.112 0 0
1 71 PRO QD 39 yes 100.0 100.0 0.131 0.131 0.000 24 11 no 0.018 0 0
1 71 PRO QG 34 no 65.0 92.6 0.167 0.181 0.013 26 13 no 0.130 0 0
1 72 ARG QB 38 no 85.0 90.5 0.078 0.086 0.008 25 17 no 0.622 0 2
1 72 ARG QD 71 no 80.0 79.7 0.007 0.009 0.002 13 10 no 0.199 0 0
1 72 ARG QG 73 no 5.0 76.5 0.009 0.011 0.003 12 9 no 0.021 0 0
1 72 ARG QH1 97 no 30.0 32.2 0.088 0.274 0.186 4 4 no 0.000 0 0
1 72 ARG QH2 102 no 40.0 0.3 0.000 0.006 0.006 2 2 no 0.199 0 0
1 73 GLU QB 41 no 40.0 6.7 0.004 0.061 0.057 23 14 yes 1.088 1 1
1 73 GLU QG 53 no 80.0 86.1 0.608 0.706 0.098 19 11 yes 1.395 1 1
1 74 LEU QB 31 no 100.0 100.0 1.637 1.637 0.000 27 7 no 0.048 0 0
1 74 LEU QD 83 no 50.0 71.0 0.161 0.227 0.066 10 9 no 0.614 0 2
1 75 LEU QB 29 no 100.0 99.9 0.400 0.400 0.000 28 15 no 0.056 0 0
1 75 LEU QD 3 no 100.0 97.7 2.953 3.023 0.070 68 51 no 0.248 0 0
1 76 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 77 LEU QB 55 no 100.0 100.0 0.041 0.041 0.000 18 8 no 0.000 0 0
1 77 LEU QD 80 no 50.0 76.5 0.001 0.002 0.000 11 10 no 0.076 0 0
1 78 ILE QG 58 no 100.0 100.0 0.265 0.265 0.000 17 4 no 0.030 0 0
1 79 ASN QB 45 no 95.0 100.0 0.115 0.115 0.000 22 13 no 0.000 0 0
1 79 ASN QD 22 no 40.0 36.5 0.082 0.225 0.143 32 22 no 0.936 0 3
1 82 LEU QB 52 no 95.0 99.9 0.039 0.039 0.000 19 8 no 0.416 0 0
1 82 LEU QD 19 no 100.0 99.3 5.824 5.868 0.044 33 20 no 0.865 0 1
1 84 GLU QB 65 no 45.0 91.0 0.062 0.068 0.006 15 9 no 0.347 0 0
1 84 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.004 0 0
stop_
save_
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