NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
404077 |
1wwx   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wwx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 155
_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 0.002
_Stereo_assign_list.Total_e_high_states 284.319
_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 SER QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 HIS QB 34 no 100.0 100.0 1.734 1.734 0.000 15 5 no 0.000 0 0
1 11 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 11 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.017 0 0
1 12 TRP QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 GLU QB 77 no 100.0 100.0 1.893 1.893 0.000 7 2 no 0.000 0 0
1 13 GLU QG 30 no 100.0 100.0 0.868 0.868 0.000 16 3 no 0.002 0 0
1 14 PHE QB 37 no 100.0 100.0 1.119 1.119 0.000 13 0 no 0.002 0 0
1 15 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 16 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 16 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 16 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 17 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 LEU QB 56 no 100.0 100.0 1.429 1.429 0.000 10 3 no 0.000 0 0
1 18 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.000 0 0
1 19 LEU QB 24 no 100.0 100.0 1.839 1.839 0.000 18 7 no 0.007 0 0
1 19 LEU QD 2 no 100.0 100.0 28.462 28.462 0.000 48 18 no 0.003 0 0
1 20 LEU QB 55 no 100.0 100.0 3.541 3.541 0.000 10 3 no 0.000 0 0
1 20 LEU QD 5 no 100.0 100.0 7.984 7.984 0.000 28 7 no 0.001 0 0
1 21 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.010 0 0
1 22 PRO QB 131 no 100.0 100.0 1.204 1.204 0.000 3 1 no 0.000 0 0
1 22 PRO QD 75 no 100.0 100.0 0.569 0.569 0.000 7 0 no 0.000 0 0
1 22 PRO QG 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLU QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 24 GLU QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ASN QB 16 no 100.0 100.0 1.347 1.347 0.000 21 6 no 0.008 0 0
1 25 ASN QD 25 no 100.0 100.0 3.247 3.247 0.000 18 10 no 0.000 0 0
1 26 CYS QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 GLY QA 155 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 28 ILE QG 41 no 100.0 100.0 2.199 2.199 0.000 13 4 no 0.000 0 0
1 29 LEU QB 20 no 100.0 100.0 1.968 1.968 0.000 19 11 no 0.003 0 0
1 29 LEU QD 4 no 100.0 100.0 34.882 34.882 0.000 38 12 no 0.007 0 0
1 30 GLU QB 129 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 30 GLU QG 128 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 31 TRP QB 74 no 100.0 100.0 2.584 2.584 0.000 7 0 no 0.000 0 0
1 32 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.003 0 0
1 33 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 34 ARG QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 ARG QG 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 35 GLU QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLN QB 27 no 100.0 100.0 1.681 1.681 0.000 17 7 no 0.018 0 0
1 36 GLN QE 79 no 100.0 99.9 0.258 0.259 0.000 7 4 no 0.047 0 0
1 36 GLN QG 40 no 100.0 99.9 0.726 0.726 0.000 13 4 no 0.049 0 0
1 37 GLY QA 39 no 100.0 100.0 1.513 1.513 0.000 13 2 no 0.012 0 0
1 38 ILE QG 76 no 100.0 100.0 1.096 1.096 0.000 7 2 no 0.066 0 0
1 39 PHE QB 35 no 100.0 100.0 0.864 0.864 0.000 14 4 no 0.005 0 0
1 40 ARG QB 19 no 100.0 100.0 1.411 1.411 0.000 19 7 no 0.000 0 0
1 40 ARG QD 100 no 100.0 100.0 0.688 0.688 0.000 6 4 no 0.000 0 0
1 40 ARG QG 70 no 100.0 100.0 0.592 0.592 0.000 8 3 no 0.002 0 0
1 41 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 42 VAL QG 8 no 100.0 100.0 42.174 42.174 0.000 25 11 no 0.000 0 0
1 43 LYS QB 14 no 100.0 100.0 2.298 2.298 0.000 22 7 no 0.000 0 0
1 43 LYS QD 42 no 100.0 100.0 1.872 1.872 0.000 13 5 no 0.000 0 0
1 43 LYS QE 28 no 100.0 100.0 2.029 2.029 0.000 17 9 no 0.000 0 0
1 43 LYS QG 18 no 100.0 100.0 4.340 4.340 0.000 19 6 no 0.004 0 0
1 44 SER QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLU QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLU QG 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LEU QB 22 no 100.0 100.0 1.636 1.636 0.000 18 4 no 0.002 0 0
1 47 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 49 LYS QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LYS QD 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 49 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 MET QB 26 no 100.0 100.0 2.212 2.212 0.000 17 2 no 0.006 0 0
1 50 MET QG 49 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 51 TRP QB 32 no 100.0 100.0 1.789 1.789 0.000 16 5 no 0.000 0 0
1 52 GLY QA 7 no 100.0 100.0 3.028 3.028 0.000 26 11 no 0.005 0 0
1 53 GLN QB 87 no 100.0 100.0 1.053 1.053 0.000 6 0 no 0.004 0 0
1 53 GLN QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 ARG QB 68 no 100.0 100.0 0.627 0.627 0.000 8 1 no 0.000 0 0
1 54 ARG QG 43 no 100.0 100.0 2.753 2.753 0.000 12 0 no 0.002 0 0
1 55 LYS QB 15 no 100.0 100.0 4.403 4.403 0.000 22 9 no 0.023 0 0
1 55 LYS QD 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 LYS QE 61 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.023 0 0
1 55 LYS QG 54 no 100.0 100.0 1.736 1.736 0.000 10 3 no 0.003 0 0
1 56 LYS QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 56 LYS QD 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 57 ASN QD 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ASP QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ARG QD 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ARG QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 MET QB 60 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 60 MET QG 11 no 100.0 100.0 1.270 1.270 0.000 23 7 no 0.025 0 0
1 62 TYR QB 120 no 100.0 100.0 2.446 2.446 0.000 4 0 no 0.010 0 0
1 63 GLU QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LYS QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QE 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 64 LYS QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 LEU QB 13 no 100.0 100.0 3.308 3.308 0.000 22 6 no 0.000 0 0
1 65 LEU QD 1 no 100.0 100.0 45.360 45.360 0.000 56 18 no 0.005 0 0
1 66 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 67 ARG QB 69 no 100.0 100.0 3.998 3.998 0.000 8 2 no 0.000 0 0
1 67 ARG QD 127 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 67 ARG QG 73 no 100.0 100.0 1.634 1.634 0.000 7 0 no 0.001 0 0
1 69 LEU QB 21 no 100.0 100.0 1.890 1.890 0.000 18 4 no 0.001 0 0
1 69 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
1 70 ARG QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 71 TYR QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 72 TYR QB 10 no 100.0 100.0 6.145 6.145 0.000 23 5 no 0.006 0 0
1 73 TYR QB 102 no 100.0 100.0 1.303 1.303 0.000 5 0 no 0.000 0 0
1 74 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 74 LYS QE 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 GLY QA 58 no 100.0 100.0 5.790 5.790 0.000 10 4 no 0.000 0 0
1 77 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.004 0 0
1 78 LEU QB 12 no 100.0 100.0 3.566 3.566 0.000 22 5 no 0.002 0 0
1 78 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 28 10 no 0.001 0 0
1 79 GLU QB 36 no 100.0 100.0 1.640 1.640 0.000 14 7 no 0.011 0 0
1 79 GLU QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 80 ARG QD 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 80 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 81 VAL QG 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 ASP QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ARG QB 130 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 83 ARG QD 126 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 83 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ARG QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ARG QD 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ARG QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LEU QB 31 no 100.0 100.0 0.971 0.971 0.000 16 5 no 0.000 0 0
1 85 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 86 VAL QG 3 no 100.0 100.0 14.726 14.726 0.000 44 17 no 0.007 0 0
1 87 TYR QB 45 no 100.0 100.0 0.679 0.679 0.000 12 2 no 0.001 0 0
1 88 LYS QB 17 no 100.0 100.0 3.421 3.421 0.000 19 4 no 0.000 0 0
1 88 LYS QD 65 no 100.0 100.0 1.199 1.199 0.000 10 5 no 0.009 0 0
1 88 LYS QE 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.002 0 0
1 88 LYS QG 47 no 100.0 100.0 3.295 3.295 0.000 12 3 no 0.003 0 0
1 89 PHE QB 38 no 100.0 100.0 3.332 3.332 0.000 13 2 no 0.006 0 0
1 90 GLY QA 44 no 100.0 100.0 0.211 0.211 0.000 12 2 no 0.000 0 0
1 91 LYS QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 LYS QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 92 ASN QB 33 no 100.0 100.0 0.355 0.355 0.000 16 6 no 0.000 0 0
1 92 ASN QD 78 no 100.0 100.0 0.129 0.129 0.000 7 4 no 0.000 0 0
1 96 TRP QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 97 GLN QB 107 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.104 0 0
1 97 GLN QE 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 97 GLN QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 98 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 99 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 LYS QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LYS QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 LEU QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 SER QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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