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 |
|
|
423438 |
2f77   |
6401 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2f77
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_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 18
_Stereo_assign_list.Total_e_low_states 0.474
_Stereo_assign_list.Total_e_high_states 83.616
_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 MET QB 69 no 0.0 0.0 0.000 0.002 0.002 3 1 no 0.113 0 0
1 2 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 3 GLN QB 68 no 100.0 99.1 0.650 0.655 0.006 3 1 no 0.154 0 0
1 4 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 LEU QD 12 no 100.0 99.9 4.574 4.580 0.006 10 0 no 0.124 0 0
1 6 SER QB 50 no 100.0 99.8 1.035 1.037 0.003 6 0 no 0.114 0 0
1 7 GLN QB 91 no 44.4 98.9 0.266 0.269 0.003 1 0 no 0.227 0 0
1 8 HIS QB 49 no 77.8 53.0 0.001 0.003 0.001 6 0 no 0.089 0 0
1 10 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 ARG QD 77 no 77.8 98.4 0.033 0.033 0.001 2 0 no 0.098 0 0
1 11 TYR QB 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 VAL QG 20 no 100.0 99.5 4.216 4.239 0.023 9 1 no 0.227 0 0
1 14 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 15 LEU QB 8 no 100.0 100.0 0.768 0.768 0.000 12 3 no 0.000 0 0
1 15 LEU QD 11 no 100.0 99.8 4.280 4.290 0.010 11 3 no 0.176 0 0
1 16 LYS QB 14 no 100.0 98.3 0.060 0.061 0.001 10 2 no 0.060 0 0
1 16 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.036 0 0
1 19 LEU QD 19 no 22.2 98.4 0.068 0.069 0.001 9 1 no 0.086 0 0
1 20 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 ARG QB 62 no 94.4 53.4 0.001 0.001 0.001 4 0 no 0.130 0 0
1 22 ARG QD 61 no 88.9 89.1 0.048 0.054 0.006 4 0 no 0.320 0 0
1 23 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.032 0 0
1 24 VAL QG 25 no 100.0 99.8 5.927 5.936 0.009 9 3 no 0.204 0 0
1 25 LYS QG 60 no 16.7 100.0 0.008 0.008 0.000 4 0 no 0.000 0 0
1 26 VAL QG 9 no 100.0 96.6 1.370 1.418 0.048 11 1 no 0.633 0 2
1 31 LEU QB 33 no 100.0 99.0 0.049 0.050 0.000 8 1 no 0.052 0 0
1 31 LEU QD 5 no 100.0 99.8 4.476 4.486 0.010 16 6 no 0.322 0 0
1 32 LEU QB 24 no 100.0 99.5 0.974 0.979 0.005 9 3 no 0.230 0 0
1 32 LEU QD 7 no 100.0 100.0 3.746 3.747 0.001 12 2 no 0.075 0 0
1 33 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 PHE QB 55 no 100.0 100.0 3.217 3.217 0.000 5 0 no 0.000 0 0
1 36 ASP QB 41 no 88.9 99.7 0.294 0.295 0.001 7 0 no 0.123 0 0
1 37 PHE QB 96 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 38 VAL QG 4 no 100.0 99.8 3.900 3.910 0.009 16 4 no 0.186 0 0
1 39 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASP QB 18 no 100.0 99.9 2.334 2.337 0.002 9 0 no 0.179 0 0
1 42 CYS QB 66 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 43 PRO QD 65 no 100.0 0.0 0.000 0.061 0.061 3 0 no 0.382 0 0
1 44 TRP QB 67 no 16.7 37.3 0.000 0.000 0.000 3 1 no 0.038 0 0
1 45 PHE QB 52 no 94.4 95.3 0.287 0.302 0.014 6 3 no 0.347 0 0
1 46 PRO QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 PRO QD 46 no 83.3 93.2 0.119 0.127 0.009 7 4 no 0.197 0 0
1 52 ASP QB 31 no 100.0 99.4 0.644 0.648 0.004 8 0 no 0.166 0 0
1 54 LYS QB 32 no 16.7 98.3 0.156 0.159 0.003 8 1 no 0.089 0 0
1 54 LYS QG 48 no 16.7 35.4 0.026 0.073 0.047 6 0 no 0.919 0 1
1 55 PHE QB 30 no 16.7 100.0 0.010 0.010 0.000 8 0 no 0.000 0 0
1 55 PHE QD 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 56 TRP QB 17 no 100.0 99.9 0.878 0.879 0.001 9 0 no 0.077 0 0
1 57 ARG QD 47 no 83.3 98.0 1.137 1.160 0.023 6 0 no 0.295 0 0
1 58 ARG QD 64 no 88.9 99.1 0.611 0.617 0.006 3 0 no 0.201 0 0
1 58 ARG QG 59 no 55.6 100.0 0.020 0.020 0.000 4 0 no 0.000 0 0
1 59 VAL QG 2 no 100.0 99.2 2.525 2.544 0.019 28 8 no 0.253 0 0
1 60 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 62 CYS QB 6 no 100.0 99.9 3.142 3.146 0.004 12 2 no 0.123 0 0
1 63 PHE QB 13 no 100.0 100.0 1.505 1.505 0.000 10 1 no 0.023 0 0
1 63 PHE QE 95 no 100.0 100.0 0.002 0.002 0.000 1 1 no 0.180 0 0
1 64 GLN QB 85 no 100.0 100.0 0.056 0.056 0.000 1 0 no 0.000 0 0
1 65 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 TYR QB 15 no 100.0 99.7 1.939 1.944 0.006 10 3 no 0.133 0 0
1 67 TYR QB 23 no 100.0 100.0 2.460 2.460 0.000 9 2 no 0.000 0 0
1 68 ASN QB 44 no 77.8 99.6 0.923 0.927 0.004 7 1 no 0.135 0 0
1 70 PHE QB 27 no 100.0 0.0 0.000 0.011 0.011 9 5 no 0.180 0 0
1 71 GLY QA 10 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 72 PRO QB 51 no 100.0 100.0 0.001 0.001 0.000 6 3 no 0.098 0 0
1 72 PRO QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PRO QG 94 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 74 LYS QB 26 no 100.0 100.0 0.011 0.011 0.000 9 4 no 0.180 0 0
1 74 LYS QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QE 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 LYS QG 35 no 100.0 100.0 0.911 0.911 0.000 8 3 no 0.043 0 0
1 75 VAL QG 1 no 100.0 99.9 7.387 7.397 0.010 29 9 no 0.180 0 0
1 76 PRO QB 29 no 44.4 100.0 0.011 0.011 0.000 8 0 no 0.000 0 0
1 76 PRO QD 3 no 100.0 100.0 1.740 1.740 0.000 17 4 no 0.025 0 0
1 76 PRO QG 56 no 100.0 99.7 1.384 1.388 0.004 5 1 no 0.101 0 0
1 77 VAL QG 54 no 38.9 89.2 0.002 0.003 0.000 5 0 no 0.056 0 0
1 80 PHE QB 40 no 100.0 100.0 0.011 0.011 0.000 7 0 no 0.000 0 0
1 81 SER QB 83 no 50.0 99.9 0.465 0.466 0.001 1 0 no 0.070 0 0
1 82 TYR QB 39 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 83 TRP QB 38 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 84 ASN QB 37 no 83.3 100.0 0.413 0.413 0.000 7 0 no 0.000 0 0
1 85 LEU QB 22 no 100.0 100.0 0.496 0.496 0.000 9 2 no 0.000 0 0
1 85 LEU QD 45 no 100.0 99.5 0.981 0.986 0.005 7 2 no 0.307 0 0
1 86 ILE QG 28 no 100.0 100.0 1.100 1.100 0.000 8 0 no 0.036 0 0
1 87 LYS QB 36 no 77.8 87.2 0.005 0.006 0.001 7 0 no 0.144 0 0
1 88 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 88 GLU QG 71 no 94.4 97.1 0.065 0.067 0.002 2 0 no 0.187 0 0
1 89 LEU QB 43 no 100.0 97.4 0.926 0.951 0.025 7 1 no 0.669 0 1
1 89 LEU QD 79 no 16.7 51.0 0.026 0.051 0.025 2 1 no 0.669 0 1
1 90 ILE QG 16 no 100.0 99.7 2.777 2.785 0.008 9 0 no 0.138 0 0
1 91 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 GLU QB 78 no 94.4 95.2 0.060 0.063 0.003 2 1 no 0.135 0 0
1 94 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 95 VAL QG 21 no 100.0 99.7 5.620 5.639 0.019 9 2 no 0.241 0 0
1 96 ASN QB 63 no 94.4 55.8 0.014 0.024 0.011 3 0 no 0.373 0 0
1 97 PRO QB 93 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 99 VAL QG 80 no 5.6 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
stop_
save_
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