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 |
|
|
642236 |
6pq2   |
30628 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6pq2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_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 0.529
_Stereo_assign_list.Total_e_high_states 164.137
_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 2 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 4 LEU QB 51 no 100.0 82.0 0.529 0.645 0.116 5 1 no 0.535 0 2
1 4 LEU QD 12 no 100.0 91.9 0.833 0.907 0.073 20 7 no 0.453 0 0
1 5 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 LEU QD 17 no 100.0 99.0 1.926 1.945 0.019 14 8 no 0.195 0 0
1 6 PHE QD 30 no 100.0 100.0 6.398 6.398 0.000 9 3 no 0.046 0 0
1 6 PHE QE 63 no 100.0 100.0 3.647 3.649 0.002 4 2 no 0.075 0 0
1 8 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 VAL QG 67 no 100.0 98.0 1.179 1.202 0.024 3 1 no 0.374 0 0
1 23 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 26 LEU QD 3 no 100.0 99.3 6.049 6.090 0.041 37 12 no 0.374 0 0
1 27 ARG QB 29 no 100.0 100.0 1.040 1.040 0.000 9 1 no 0.023 0 0
1 29 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLU QG 86 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.105 0 0
1 30 LEU QB 21 no 30.0 100.0 0.002 0.002 0.000 12 7 no 0.000 0 0
1 30 LEU QD 22 no 100.0 0.0 0.000 0.004 0.004 12 8 no 0.141 0 0
1 31 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.087 0 0
1 31 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 31 PRO QG 64 no 100.0 100.0 0.809 0.809 0.000 4 3 no 0.000 0 0
1 32 LEU QB 27 no 100.0 99.7 1.233 1.236 0.003 10 6 no 0.148 0 0
1 32 LEU QD 4 no 100.0 99.9 15.368 15.387 0.019 32 11 no 0.188 0 0
1 34 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 LEU QD 36 no 100.0 99.7 0.087 0.088 0.000 8 1 no 0.074 0 0
1 35 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLU QB 13 no 100.0 99.3 1.881 1.893 0.013 18 6 no 0.160 0 0
1 36 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 PHE QB 41 no 100.0 100.0 1.199 1.199 0.000 7 0 no 0.000 0 0
1 38 PHE QD 66 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 40 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLY QA 43 no 100.0 100.0 0.255 0.255 0.000 7 2 no 0.000 0 0
1 42 GLU QB 50 no 100.0 99.9 0.906 0.907 0.001 6 2 no 0.101 0 0
1 42 GLU QG 18 no 100.0 98.9 0.369 0.373 0.004 13 2 no 0.157 0 0
1 43 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 ARG QD 40 no 100.0 99.4 1.894 1.905 0.011 7 0 no 0.173 0 0
1 43 ARG QG 19 no 100.0 98.3 0.603 0.614 0.010 13 4 no 0.270 0 0
1 44 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 VAL QG 14 no 70.0 99.6 0.188 0.189 0.001 18 9 no 0.081 0 0
1 46 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 46 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 VAL QG 83 no 25.0 98.8 0.001 0.001 0.000 2 1 no 0.012 0 0
1 51 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 54 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.063 0 0
1 55 ARG QB 28 no 100.0 100.0 0.138 0.138 0.000 9 1 no 0.000 0 0
1 55 ARG QG 25 no 55.0 91.3 0.039 0.043 0.004 10 1 no 0.134 0 0
1 56 ILE QG 35 no 100.0 99.2 1.698 1.711 0.014 8 1 no 0.188 0 0
1 57 PRO QG 84 no 50.0 100.0 0.052 0.052 0.000 2 2 no 0.000 0 0
1 60 VAL QG 6 no 100.0 100.0 20.149 20.149 0.000 31 12 no 0.062 0 0
1 61 ARG QB 53 no 65.0 99.6 0.007 0.007 0.000 4 0 no 0.023 0 0
1 61 ARG QG 82 no 100.0 99.1 2.342 2.364 0.022 2 1 no 0.222 0 0
1 62 GLU QB 24 no 100.0 98.2 1.213 1.235 0.022 11 4 no 0.222 0 0
1 62 GLU QG 37 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.086 0 0
1 63 GLY QA 60 no 75.0 100.0 0.239 0.239 0.000 4 1 no 0.000 0 0
1 64 SER QB 16 no 100.0 98.1 0.805 0.821 0.015 15 5 no 0.210 0 0
1 65 VAL QG 20 no 100.0 0.0 0.000 0.014 0.014 12 4 no 0.206 0 0
1 67 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 VAL QG 9 no 100.0 100.0 7.686 7.686 0.000 24 8 no 0.092 0 0
1 69 PRO QB 62 no 100.0 100.0 1.265 1.266 0.001 4 2 no 0.088 0 0
1 69 PRO QD 44 no 70.0 99.2 0.051 0.052 0.000 7 4 no 0.092 0 0
1 69 PRO QG 69 no 85.0 94.5 0.082 0.086 0.005 2 0 no 0.220 0 0
1 70 GLY QA 61 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.088 0 0
1 73 GLY QA 52 no 100.0 99.9 0.557 0.557 0.000 5 2 no 0.074 0 0
1 74 GLN QB 42 no 100.0 100.0 0.747 0.747 0.000 7 1 no 0.085 0 0
1 76 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 81 LEU QB 26 no 100.0 100.0 1.187 1.187 0.000 10 3 no 0.012 0 0
1 81 LEU QD 8 no 100.0 100.0 7.065 7.066 0.001 24 6 no 0.094 0 0
1 82 LEU QB 23 no 100.0 99.8 0.348 0.349 0.001 11 2 no 0.079 0 0
1 82 LEU QD 7 no 100.0 99.9 11.540 11.554 0.014 29 9 no 0.283 0 0
1 83 LEU QB 11 no 100.0 100.0 1.666 1.667 0.000 20 7 no 0.085 0 0
1 83 LEU QD 1 no 100.0 100.0 18.833 18.838 0.005 43 24 no 0.208 0 0
1 84 VAL QG 48 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.086 0 0
1 85 VAL QG 2 no 100.0 100.0 20.592 20.600 0.008 42 12 no 0.113 0 0
1 86 ARG QB 34 no 100.0 100.0 1.976 1.976 0.000 8 1 no 0.061 0 0
1 86 ARG QG 15 no 100.0 99.3 0.275 0.277 0.002 15 5 no 0.105 0 0
1 87 LEU QB 38 no 100.0 100.0 0.281 0.281 0.000 8 4 no 0.000 0 0
1 87 LEU QD 5 no 100.0 100.0 9.603 9.604 0.001 32 14 no 0.086 0 0
1 88 LEU QB 31 no 100.0 92.9 0.347 0.373 0.027 9 4 no 0.293 0 0
1 88 LEU QD 10 no 100.0 100.0 5.014 5.015 0.001 23 10 no 0.087 0 0
1 89 PRO QD 32 no 100.0 99.3 1.175 1.184 0.009 9 5 no 0.243 0 0
1 89 PRO QG 81 no 95.0 92.9 0.241 0.259 0.019 2 1 no 0.293 0 0
stop_
save_
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