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 |
|
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454209 |
2ytw   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ytw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 156
_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 0.036
_Stereo_assign_list.Total_e_high_states 313.062
_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 15 ILE QG 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LYS QB 40 no 100.0 100.0 2.079 2.079 0.000 16 7 no 0.018 0 0
1 17 LYS QD 109 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 17 LYS QE 156 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 17 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LYS QB 80 no 100.0 100.0 2.146 2.146 0.000 9 2 no 0.010 0 0
1 18 LYS QD 103 no 100.0 100.0 1.795 1.795 0.000 6 0 no 0.006 0 0
1 18 LYS QE 65 no 100.0 100.0 1.832 1.832 0.000 12 7 no 0.017 0 0
1 18 LYS QG 51 no 100.0 100.0 1.817 1.817 0.000 14 2 no 0.003 0 0
1 19 LYS QB 39 no 100.0 100.0 0.826 0.827 0.000 16 6 no 0.024 0 0
1 19 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.046 0 0
1 19 LYS QE 27 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.016 0 0
1 19 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 20 TYR QB 31 no 100.0 100.0 4.428 4.428 0.001 17 6 no 0.037 0 0
1 21 ILE QG 57 no 100.0 100.0 4.405 4.405 0.000 13 2 no 0.016 0 0
1 22 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.019 0 0
1 23 ILE QG 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 24 ARG QD 36 no 100.0 100.0 2.732 2.732 0.000 16 3 no 0.002 0 0
1 24 ARG QG 91 no 100.0 100.0 4.071 4.071 0.000 8 2 no 0.000 0 0
1 25 MET QB 28 no 100.0 100.0 4.758 4.758 0.000 17 1 no 0.000 0 0
1 25 MET QG 41 no 100.0 100.0 2.225 2.225 0.000 15 1 no 0.000 0 0
1 26 MET QB 70 no 100.0 100.0 2.014 2.014 0.000 11 4 no 0.002 0 0
1 26 MET QG 11 no 100.0 100.0 5.512 5.512 0.000 23 9 no 0.002 0 0
1 27 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 28 LEU QB 44 no 100.0 100.0 2.443 2.443 0.000 15 5 no 0.002 0 0
1 28 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.003 0 0
1 31 SER QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QB 34 no 100.0 100.0 0.761 0.761 0.000 16 0 no 0.003 0 0
1 32 LYS QD 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QE 95 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 32 LYS QG 73 no 100.0 100.0 2.636 2.636 0.000 10 1 no 0.000 0 0
1 34 LYS QB 66 no 100.0 100.0 2.420 2.420 0.000 11 0 no 0.000 0 0
1 34 LYS QG 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLU QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 36 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.002 0 0
1 37 LYS QB 71 no 100.0 100.0 3.681 3.681 0.000 10 0 no 0.008 0 0
1 37 LYS QD 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 37 LYS QE 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 37 LYS QG 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 38 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 39 ARG QD 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ARG QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 HIS QB 61 no 100.0 100.0 2.945 2.945 0.000 12 2 no 0.006 0 0
1 41 ARG QD 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ARG QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ASP QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 PHE QB 108 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 44 PRO QB 74 no 100.0 100.0 1.496 1.496 0.000 10 2 no 0.002 0 0
1 44 PRO QD 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 PRO QG 50 no 100.0 100.0 1.790 1.790 0.000 14 2 no 0.005 0 0
1 45 ASP QB 90 no 100.0 100.0 0.342 0.342 0.000 8 2 no 0.000 0 0
1 46 VAL QG 14 no 100.0 100.0 11.327 11.328 0.000 22 6 no 0.015 0 0
1 47 ILE QG 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 48 SER QB 155 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 49 GLY QA 25 no 100.0 100.0 2.057 2.057 0.000 18 5 no 0.010 0 0
1 51 TYR QB 10 no 100.0 100.0 6.017 6.017 0.000 24 10 no 0.002 0 0
1 52 ILE QG 30 no 100.0 100.0 2.642 2.642 0.000 17 4 no 0.010 0 0
1 53 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 54 GLU QB 69 no 100.0 100.0 1.060 1.061 0.001 11 2 no 0.033 0 0
1 54 GLU QG 58 no 100.0 100.0 2.753 2.753 0.000 13 4 no 0.009 0 0
1 55 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.015 0 0
1 56 ILE QG 45 no 100.0 100.0 4.898 4.898 0.000 15 6 no 0.012 0 0
1 57 PRO QB 81 no 100.0 99.4 2.461 2.477 0.016 9 3 no 0.135 0 0
1 57 PRO QD 53 no 100.0 100.0 1.456 1.456 0.000 14 3 no 0.000 0 0
1 57 PRO QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 ASP QB 75 no 100.0 100.0 0.718 0.718 0.000 10 3 no 0.000 0 0
1 60 PRO QB 18 no 100.0 99.9 1.379 1.381 0.001 20 3 no 0.037 0 0
1 60 PRO QD 33 no 100.0 0.0 0.000 0.001 0.001 16 0 no 0.036 0 0
1 60 PRO QG 17 no 100.0 100.0 2.063 2.064 0.000 20 1 no 0.031 0 0
1 62 GLU QB 12 no 100.0 100.0 2.399 2.399 0.000 22 2 no 0.010 0 0
1 62 GLU QG 56 no 100.0 99.8 4.759 4.767 0.009 13 0 no 0.100 0 0
1 64 GLY QA 42 no 100.0 100.0 2.271 2.271 0.000 15 4 no 0.011 0 0
1 65 GLY QA 89 no 100.0 100.0 0.349 0.349 0.000 8 1 no 0.000 0 0
1 66 LEU QB 16 no 100.0 100.0 3.132 3.132 0.000 21 4 no 0.001 0 0
1 66 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 67 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 67 LYS QD 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LYS QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLU QB 46 no 100.0 100.0 2.193 2.193 0.000 14 0 no 0.006 0 0
1 68 GLU QG 29 no 100.0 100.0 5.394 5.394 0.000 17 4 no 0.003 0 0
1 69 ASN QB 107 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.007 0 0
1 69 ASN QD 154 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 70 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 71 VAL QG 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 ILE QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ILE QG 23 no 100.0 100.0 2.564 2.564 0.000 18 3 no 0.006 0 0
1 74 SER QB 7 no 100.0 100.0 4.911 4.911 0.000 27 5 no 0.003 0 0
1 75 ILE QG 35 no 100.0 100.0 3.130 3.130 0.000 16 3 no 0.002 0 0
1 76 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 76 ASN QD 6 no 100.0 100.0 2.690 2.690 0.000 29 12 no 0.000 0 0
1 77 GLY QA 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 GLN QB 47 no 100.0 100.0 1.624 1.624 0.000 14 2 no 0.001 0 0
1 79 SER QB 135 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 80 VAL QG 4 no 100.0 100.0 17.477 17.477 0.000 36 8 no 0.006 0 0
1 81 VAL QG 22 no 100.0 100.0 11.505 11.505 0.000 18 3 no 0.004 0 0
1 82 SER QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ASN QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.002 0 0
1 86 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.003 0 0
1 87 SER QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.008 0 0
1 89 VAL QG 1 no 100.0 100.0 30.261 30.261 0.000 53 18 no 0.032 0 0
1 90 ILE QG 52 no 100.0 100.0 1.877 1.877 0.000 14 3 no 0.016 0 0
1 91 LYS QB 136 no 100.0 100.0 0.396 0.396 0.000 3 0 no 0.000 0 0
1 91 LYS QD 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 91 LYS QE 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 92 ARG QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 ARG QD 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 GLU QB 59 no 100.0 100.0 3.309 3.309 0.000 13 6 no 0.002 0 0
1 93 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.007 0 0
1 94 SER QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LEU QB 8 no 100.0 100.0 1.488 1.488 0.000 27 9 no 0.017 0 0
1 96 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.009 0 0
1 97 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.003 0 0
1 97 ASN QD 55 no 100.0 100.0 0.438 0.438 0.000 13 0 no 0.000 0 0
1 98 MET QB 9 no 100.0 100.0 1.963 1.963 0.000 25 5 no 0.000 0 0
1 98 MET QG 2 no 100.0 100.0 4.425 4.425 0.000 41 8 no 0.010 0 0
1 99 VAL QG 5 no 100.0 100.0 33.261 33.261 0.000 33 10 no 0.010 0 0
1 100 VAL QG 84 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 101 ARG QB 54 no 100.0 100.0 5.704 5.704 0.000 13 0 no 0.008 0 0
1 101 ARG QD 83 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 101 ARG QG 112 no 100.0 100.0 0.754 0.754 0.000 5 1 no 0.000 0 0
1 102 ARG QB 79 no 100.0 100.0 0.819 0.819 0.000 9 1 no 0.001 0 0
1 102 ARG QD 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 ARG QH1 153 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.003 0 0
1 102 ARG QH2 110 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 103 GLY QA 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 ASN QB 105 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.005 0 0
1 104 ASN QD 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 GLU QB 97 no 100.0 100.0 3.694 3.694 0.000 7 2 no 0.006 0 0
1 105 GLU QG 64 no 100.0 100.0 4.455 4.455 0.000 12 4 no 0.008 0 0
1 106 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 107 ILE QG 43 no 100.0 100.0 0.284 0.284 0.000 15 5 no 0.001 0 0
1 108 MET QB 96 no 100.0 100.0 1.663 1.663 0.000 7 1 no 0.000 0 0
1 108 MET QG 63 no 100.0 100.0 0.732 0.732 0.000 12 4 no 0.000 0 0
1 109 ILE QG 62 no 100.0 100.0 2.122 2.122 0.000 12 4 no 0.003 0 0
1 111 VAL QG 3 no 100.0 100.0 35.326 35.327 0.000 38 13 no 0.027 0 0
1 112 ILE QG 82 no 100.0 100.0 2.346 2.346 0.000 8 0 no 0.015 0 0
1 113 PRO QB 24 no 100.0 100.0 2.870 2.870 0.000 18 4 no 0.034 0 0
1 113 PRO QD 13 no 100.0 99.5 1.053 1.058 0.005 22 5 no 0.075 0 0
1 113 PRO QG 37 no 100.0 100.0 3.137 3.137 0.000 16 4 no 0.008 0 0
1 114 GLU QB 67 no 100.0 100.0 3.750 3.750 0.001 11 1 no 0.037 0 0
1 114 GLU QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 GLU QB 111 no 100.0 100.0 1.023 1.023 0.000 5 1 no 0.000 0 0
1 115 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 116 ILE QG 21 no 100.0 100.0 1.870 1.870 0.000 19 8 no 0.021 0 0
1 117 ASP QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 PRO QD 68 no 100.0 100.0 1.622 1.622 0.000 11 2 no 0.018 0 0
1 118 PRO QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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