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 |
|
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450047 |
2pp4   |
7396 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2pp4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_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 0.190
_Stereo_assign_list.Total_e_high_states 76.875
_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 3 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 LEU QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LYS QE 91 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.082 0 0
1 7 LYS QG 93 no 100.0 98.2 0.845 0.860 0.015 1 0 no 0.353 0 0
1 8 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 8 LEU QD 7 no 100.0 99.9 8.332 8.343 0.011 16 2 no 0.123 0 0
1 9 LYS QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LEU QD 53 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.113 0 0
1 15 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.020 0 0
1 15 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 16 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLN QG 52 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.120 0 0
1 19 GLY QA 11 no 100.0 99.8 1.961 1.964 0.003 14 2 no 0.185 0 0
1 20 ASN QB 58 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.156 0 0
1 20 ASN QD 41 no 95.0 100.0 1.488 1.488 0.000 6 2 no 0.060 0 0
1 21 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 22 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PRO QG 40 no 100.0 97.0 0.188 0.193 0.006 6 0 no 0.178 0 0
1 25 GLU QG 86 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.141 0 0
1 27 GLY QA 85 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.187 0 0
1 30 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 31 ARG QG 84 no 0.0 0.0 0.000 0.007 0.007 2 0 no 0.197 0 0
1 33 LEU QB 2 no 100.0 100.0 2.485 2.486 0.001 20 4 no 0.077 0 0
1 33 LEU QD 8 no 100.0 0.0 0.000 0.006 0.006 16 4 no 0.132 0 0
1 34 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.063 0 0
1 35 LEU QB 14 no 100.0 99.6 2.929 2.940 0.011 13 4 no 0.278 0 0
1 35 LEU QD 34 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.080 0 0
1 36 GLY QA 24 no 100.0 99.9 1.330 1.332 0.002 10 0 no 0.094 0 0
1 37 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 37 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.040 0 0
1 38 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 39 ASN QB 49 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.089 0 0
1 42 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 42 LEU QD 27 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.070 0 0
1 44 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 45 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLU QB 9 no 95.0 99.7 0.865 0.867 0.002 15 0 no 0.129 0 0
1 46 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 PHE QB 5 no 100.0 99.9 2.661 2.662 0.002 18 9 no 0.073 0 0
1 48 HIS QB 32 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.062 0 0
1 51 LEU QD 23 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.112 0 0
1 52 GLN QB 80 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.069 0 0
1 52 GLN QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 PHE QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 VAL QG 22 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.160 0 0
1 64 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 65 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 66 PHE QB 17 no 100.0 100.0 0.762 0.762 0.000 12 1 no 0.000 0 0
1 67 LEU QB 16 no 100.0 99.9 1.726 1.728 0.002 13 6 no 0.074 0 0
1 67 LEU QD 1 no 100.0 100.0 19.608 19.616 0.007 42 16 no 0.109 0 0
1 68 LYS QB 15 no 100.0 99.8 1.423 1.425 0.003 13 5 no 0.093 0 0
1 68 LYS QD 18 no 100.0 100.0 2.845 2.846 0.000 12 4 no 0.042 0 0
1 68 LYS QE 4 no 100.0 99.6 1.142 1.146 0.004 19 9 no 0.087 0 0
1 70 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 71 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 71 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.061 0 0
1 72 PRO QD 6 no 100.0 99.9 1.583 1.584 0.002 17 6 no 0.083 0 0
1 73 LEU QB 20 no 100.0 99.9 2.525 2.526 0.001 11 4 no 0.113 0 0
1 73 LEU QD 30 no 0.0 0.0 0.000 0.010 0.010 10 4 no 0.205 0 0
1 75 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LEU QB 69 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.075 0 0
1 80 HIS QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 84 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 86 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 GLN QE 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 87 GLN QG 26 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.128 0 0
1 88 ASN QB 21 no 100.0 99.8 1.045 1.046 0.002 10 0 no 0.079 0 0
1 88 ASN QD 65 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.167 0 0
1 89 PRO QB 33 no 100.0 100.0 1.376 1.377 0.001 8 2 no 0.057 0 0
1 89 PRO QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLN QE 63 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.129 0 0
1 91 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.081 0 0
1 92 TYR QB 12 no 100.0 100.0 3.617 3.617 0.000 14 4 no 0.045 0 0
1 93 LEU QD 10 no 100.0 100.0 14.985 14.991 0.006 15 2 no 0.132 0 0
1 95 GLN QG 44 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.146 0 0
1 97 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.063 0 0
1 98 GLN QG 60 no 95.0 96.9 0.965 0.995 0.030 3 0 no 0.310 0 0
1 99 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 LEU QB 62 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.150 0 0
1 100 LEU QD 29 no 0.0 0.0 0.000 0.001 0.001 10 4 no 0.079 0 0
1 101 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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