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 |
|
|
461910 |
2e7m   |
11232 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2e7m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 112
_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 0.019
_Stereo_assign_list.Total_e_high_states 270.680
_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 9 ARG QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.017 0 0
1 12 LYS QB 42 no 100.0 100.0 1.625 1.625 0.000 14 2 no 0.003 0 0
1 13 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0
1 14 LEU QB 28 no 100.0 100.0 2.023 2.023 0.000 17 6 no 0.001 0 0
1 14 LEU QD 3 no 100.0 100.0 45.116 45.116 0.000 46 12 no 0.007 0 0
1 16 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 20 2 no 0.001 0 0
1 17 SER QB 19 no 100.0 100.0 4.125 4.125 0.000 18 4 no 0.009 0 0
1 19 GLY QA 27 no 100.0 100.0 2.661 2.661 0.000 17 6 no 0.010 0 0
1 20 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 21 ASN QB 52 no 100.0 100.0 1.015 1.015 0.000 12 3 no 0.019 0 0
1 21 ASN QD 100 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 22 LEU QB 21 no 100.0 100.0 2.171 2.171 0.000 18 9 no 0.000 0 0
1 22 LEU QD 26 no 100.0 100.0 4.651 4.651 0.000 17 6 no 0.023 0 0
1 23 ILE QG 38 no 100.0 100.0 2.616 2.616 0.000 14 0 no 0.000 0 0
1 24 ILE QG 59 no 100.0 100.0 0.869 0.869 0.000 11 4 no 0.000 0 0
1 26 LEU QB 23 no 100.0 100.0 2.659 2.659 0.000 17 2 no 0.003 0 0
1 26 LEU QD 90 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.029 0 0
1 27 PRO QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 29 ASN QD 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 30 GLU QB 72 no 100.0 100.0 1.995 1.995 0.000 8 0 no 0.020 0 0
1 30 GLU QG 24 no 100.0 100.0 2.176 2.176 0.000 17 4 no 0.009 0 0
1 31 VAL QG 10 no 100.0 100.0 14.132 14.132 0.000 25 6 no 0.005 0 0
1 32 GLU QB 44 no 100.0 100.0 1.225 1.225 0.000 13 3 no 0.009 0 0
1 32 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.014 0 0
1 33 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 33 LEU QD 4 no 100.0 100.0 19.837 19.837 0.000 43 14 no 0.004 0 0
1 36 PHE QB 66 no 100.0 100.0 0.989 0.989 0.000 10 4 no 0.011 0 0
1 37 VAL QG 48 no 0.0 0.0 0.000 0.000 0.000 12 0 no 0.010 0 0
1 39 PRO QB 71 no 100.0 100.0 0.630 0.630 0.000 8 0 no 0.002 0 0
1 39 PRO QD 76 no 100.0 100.0 0.838 0.839 0.000 8 2 no 0.007 0 0
1 39 PRO QG 99 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.007 0 0
1 41 PRO QB 35 no 100.0 100.0 0.803 0.803 0.000 15 4 no 0.005 0 0
1 41 PRO QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.009 0 0
1 43 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.034 0 0
1 47 TYR QB 55 no 100.0 100.0 2.671 2.671 0.000 11 0 no 0.008 0 0
1 48 ASN QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 49 TYR QB 32 no 100.0 100.0 2.842 2.842 0.000 15 0 no 0.008 0 0
1 50 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.057 0 0
1 51 TRP QB 18 no 100.0 100.0 1.629 1.629 0.000 19 9 no 0.005 0 0
1 52 ASN QB 45 no 100.0 100.0 0.979 0.979 0.000 13 5 no 0.022 0 0
1 52 ASN QD 46 no 100.0 100.0 1.137 1.137 0.000 13 6 no 0.000 0 0
1 53 LEU QB 34 no 100.0 100.0 1.666 1.666 0.000 15 4 no 0.007 0 0
1 53 LEU QD 5 no 100.0 100.0 11.166 11.166 0.000 39 13 no 0.030 0 0
1 54 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 55 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.019 0 0
1 56 HIS QB 83 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 57 PRO QB 58 no 100.0 100.0 3.413 3.413 0.000 11 4 no 0.004 0 0
1 57 PRO QD 17 no 100.0 100.0 0.501 0.501 0.000 19 5 no 0.012 0 0
1 57 PRO QG 57 no 100.0 100.0 4.227 4.227 0.000 11 4 no 0.001 0 0
1 59 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 TYR QB 98 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 61 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 61 GLN QG 96 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.089 0 0
1 62 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.014 0 0
1 63 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ILE QG 16 no 100.0 100.0 0.321 0.321 0.000 20 10 no 0.004 0 0
1 65 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 66 GLN QB 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.007 0 0
1 66 GLN QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 67 GLY QA 25 no 100.0 100.0 1.261 1.261 0.000 17 5 no 0.009 0 0
1 68 HIS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
1 70 GLN QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 70 GLN QE 62 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.018 0 0
1 72 LEU QB 20 no 100.0 100.0 1.596 1.596 0.000 18 5 no 0.000 0 0
1 72 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 73 ASN QB 69 no 100.0 99.0 0.718 0.725 0.007 8 0 no 0.117 0 0
1 73 ASN QD 51 no 100.0 100.0 0.509 0.509 0.000 12 3 no 0.002 0 0
1 74 LEU QB 15 no 100.0 100.0 2.603 2.603 0.000 20 10 no 0.000 0 0
1 74 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.024 0 0
1 75 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.040 0 0
1 76 GLN QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LEU QB 14 no 100.0 100.0 3.717 3.717 0.000 20 10 no 0.000 0 0
1 77 LEU QD 1 no 100.0 100.0 28.341 28.341 0.001 52 22 no 0.059 0 0
1 78 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 79 VAL QG 31 no 100.0 0.0 0.000 0.005 0.005 16 6 no 0.163 0 0
1 80 GLY QA 36 no 100.0 100.0 2.136 2.136 0.000 15 9 no 0.006 0 0
1 81 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 81 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 82 TYR QB 33 no 100.0 100.0 3.477 3.477 0.000 15 4 no 0.011 0 0
1 83 VAL QG 6 no 100.0 100.0 25.142 25.143 0.000 37 12 no 0.091 0 0
1 84 PHE QB 41 no 100.0 100.0 2.166 2.166 0.000 14 2 no 0.002 0 0
1 85 LYS QB 11 no 100.0 100.0 4.609 4.609 0.000 24 5 no 0.019 0 0
1 85 LYS QE 75 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.054 0 0
1 85 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 86 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 26 0 no 0.024 0 0
1 88 VAL QG 37 no 0.0 0.0 0.000 0.000 0.000 14 0 no 0.008 0 0
1 89 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.001 0 0
1 92 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 94 PHE QB 78 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 95 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.070 0 0
1 96 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.002 0 0
1 96 GLU QG 29 no 100.0 0.0 0.000 0.001 0.001 16 0 no 0.078 0 0
1 97 GLY QA 39 no 100.0 100.0 1.075 1.075 0.000 14 2 no 0.006 0 0
1 98 PHE QB 84 no 100.0 100.0 1.065 1.065 0.000 7 2 no 0.012 0 0
1 99 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.026 0 0
1 100 ASN QB 89 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.119 0 0
1 100 ASN QD 91 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.021 0 0
1 101 VAL QG 7 no 100.0 100.0 14.785 14.785 0.000 34 12 no 0.021 0 0
1 103 VAL QG 2 no 100.0 100.0 27.381 27.381 0.000 46 12 no 0.027 0 0
1 104 LYS QG 56 no 100.0 100.0 1.123 1.123 0.000 11 3 no 0.027 0 0
1 105 PRO QB 68 no 100.0 100.0 3.856 3.856 0.000 9 2 no 0.010 0 0
1 105 PRO QD 67 no 100.0 100.0 1.976 1.977 0.000 10 5 no 0.081 0 0
1 105 PRO QG 101 no 100.0 100.0 0.418 0.418 0.000 3 0 no 0.000 0 0
1 107 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 107 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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