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 |
|
|
416311 |
2dj0   |
11105 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dj0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 151
_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 0.013
_Stereo_assign_list.Total_e_high_states 365.511
_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 7 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 8 TYR QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 9 ILE QG 30 no 100.0 100.0 0.981 0.981 0.000 14 7 no 0.001 0 0
1 10 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 10 LYS QD 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 10 LYS QE 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 10 LYS QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 TYR QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 PHE QB 22 no 100.0 100.0 1.702 1.702 0.000 16 3 no 0.027 0 0
1 13 ASN QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ASN QD 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 14 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.032 0 0
1 15 LYS QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 19 GLU QB 114 no 100.0 100.0 2.664 2.664 0.000 4 0 no 0.006 0 0
1 19 GLU QG 57 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.170 0 0
1 20 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 20 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.052 0 0
1 21 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 21 LEU QD 13 no 100.0 100.0 22.746 22.746 0.000 32 12 no 0.000 0 0
1 22 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 23 ARG QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ASP QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QB 151 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 25 LYS QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ARG QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ARG QD 141 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.105 0 0
1 27 VAL QG 15 no 100.0 100.0 9.662 9.662 0.000 25 4 no 0.003 0 0
1 29 TRP QB 29 no 100.0 100.0 1.549 1.549 0.000 14 6 no 0.006 0 0
1 30 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 VAL QG 8 no 100.0 100.0 31.628 31.628 0.000 38 8 no 0.006 0 0
1 32 GLU QB 33 no 100.0 100.0 1.283 1.283 0.000 13 5 no 0.000 0 0
1 32 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 33 PHE QB 20 no 100.0 100.0 0.635 0.635 0.000 18 10 no 0.000 0 0
1 34 PHE QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 36 ASN QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 TRP QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 41 CYS QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 42 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 42 GLN QE 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLN QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0
1 44 PHE QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 PRO QB 89 no 100.0 100.0 0.272 0.272 0.000 5 0 no 0.000 0 0
1 46 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 50 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LEU QB 24 no 100.0 100.0 2.690 2.690 0.000 15 3 no 0.000 0 0
1 51 LEU QD 11 no 100.0 100.0 26.548 26.548 0.000 36 12 no 0.000 0 0
1 52 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 53 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 53 LEU QD 16 no 100.0 100.0 12.124 12.124 0.000 24 6 no 0.000 0 0
1 54 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.002 0 0
1 54 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 55 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 56 ASN QB 106 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.159 0 0
1 59 GLY QA 150 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 60 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 60 LEU QD 4 no 100.0 100.0 17.585 17.585 0.001 44 18 no 0.107 0 0
1 61 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 ASN QD 120 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 62 PHE QB 18 no 100.0 100.0 0.747 0.747 0.000 19 5 no 0.004 0 0
1 63 GLY QA 19 no 100.0 100.0 2.648 2.648 0.000 18 3 no 0.001 0 0
1 64 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 64 LYS QD 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QE 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.054 0 0
1 65 VAL QG 7 no 100.0 100.0 22.334 22.334 0.000 40 14 no 0.006 0 0
1 66 ASP QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 VAL QG 1 no 100.0 100.0 19.509 19.509 0.000 50 15 no 0.014 0 0
1 68 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.017 0 0
1 69 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 69 ARG QD 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 69 ARG QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 TYR QB 32 no 100.0 100.0 1.009 1.009 0.000 13 5 no 0.000 0 0
1 73 VAL QG 12 no 100.0 100.0 30.052 30.052 0.000 34 11 no 0.002 0 0
1 74 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.015 0 0
1 76 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 76 ARG QD 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 76 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 77 TYR QB 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.003 0 0
1 78 LYS QB 84 no 100.0 100.0 0.758 0.758 0.000 6 2 no 0.000 0 0
1 78 LYS QD 149 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 78 LYS QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 79 VAL QG 6 no 100.0 100.0 16.061 16.061 0.000 42 15 no 0.008 0 0
1 80 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.006 0 0
1 83 PRO QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 86 LYS QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 86 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 GLN QB 27 no 100.0 100.0 0.734 0.734 0.000 14 2 no 0.000 0 0
1 87 GLN QE 59 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.007 0 0
1 87 GLN QG 26 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.043 0 0
1 88 LEU QB 50 no 100.0 100.0 1.801 1.801 0.000 9 3 no 0.016 0 0
1 88 LEU QD 10 no 100.0 100.0 15.876 15.876 0.000 36 9 no 0.041 0 0
1 89 PRO QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 PRO QD 123 no 100.0 100.0 0.856 0.856 0.000 3 0 no 0.000 0 0
1 91 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 91 LEU QD 2 no 100.0 100.0 24.953 24.953 0.000 45 9 no 0.003 0 0
1 92 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 93 LEU QB 17 no 100.0 100.0 1.135 1.135 0.000 21 8 no 0.002 0 0
1 93 LEU QD 5 no 100.0 100.0 25.843 25.844 0.000 43 13 no 0.063 0 0
1 94 PHE QB 46 no 100.0 100.0 1.529 1.529 0.000 10 4 no 0.006 0 0
1 95 GLN QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 95 GLN QE 119 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 95 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 96 GLY QA 63 no 100.0 100.0 0.984 0.984 0.000 7 2 no 0.001 0 0
1 98 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 101 MET QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 MET QG 23 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 102 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 102 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 103 ARG QD 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 103 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 104 PRO QB 25 no 100.0 100.0 0.870 0.870 0.000 14 0 no 0.008 0 0
1 104 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.028 0 0
1 104 PRO QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 GLN QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 ILE QG 53 no 100.0 100.0 0.293 0.293 0.000 8 0 no 0.004 0 0
1 107 ASP QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 109 LYS QG 68 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.138 0 0
1 110 GLY QA 67 no 100.0 100.0 1.705 1.705 0.000 6 0 no 0.000 0 0
1 111 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 113 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 114 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 TRP QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 SER QB 52 no 100.0 100.0 1.741 1.741 0.000 8 0 no 0.000 0 0
1 119 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 120 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.011 0 0
1 121 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 122 VAL QG 9 no 100.0 100.0 22.978 22.978 0.000 38 9 no 0.031 0 0
1 123 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 124 ARG QB 38 no 100.0 100.0 2.976 2.976 0.000 11 2 no 0.010 0 0
1 124 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 125 GLU QB 51 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 125 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.015 0 0
1 126 PHE QB 36 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.001 0 0
1 127 ASN QB 21 no 100.0 100.0 1.986 1.986 0.000 17 4 no 0.007 0 0
1 128 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 LEU QD 3 no 100.0 100.0 29.377 29.377 0.000 44 12 no 0.009 0 0
1 129 ASN QD 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 131 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.002 0 0
1 131 LEU QD 14 no 100.0 100.0 4.675 4.675 0.000 28 13 no 0.007 0 0
1 132 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.029 0 0
1 133 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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