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 |
|
|
599036 |
2n76   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n76
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 127
_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 0.207
_Stereo_assign_list.Total_e_high_states 124.163
_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 1 MET QG 69 no 70.0 98.3 0.134 0.136 0.002 11 5 no 0.137 0 0
1 2 LEU QB 104 no 40.0 100.0 0.012 0.012 0.000 6 2 no 0.000 0 0
1 2 LEU QD 15 no 100.0 100.0 1.841 1.841 0.000 27 8 no 0.021 0 0
1 4 VAL QG 10 no 100.0 99.2 5.577 5.623 0.046 36 5 no 0.309 0 0
1 5 GLU QB 47 no 100.0 97.9 0.060 0.061 0.001 15 3 no 0.156 0 0
1 5 GLU QG 19 no 100.0 96.7 0.114 0.118 0.004 25 8 no 0.147 0 0
1 6 VAL QG 38 no 100.0 100.0 5.006 5.008 0.001 17 2 no 0.156 0 0
1 7 GLU QB 40 no 100.0 99.8 0.682 0.683 0.001 16 2 no 0.090 0 0
1 7 GLU QG 24 no 100.0 100.0 1.333 1.333 0.000 23 9 no 0.029 0 0
1 8 VAL QG 11 no 100.0 100.0 9.782 9.786 0.005 35 9 no 0.225 0 0
1 9 LYS QB 39 no 20.0 99.9 0.029 0.029 0.000 16 0 no 0.014 0 0
1 9 LYS QG 20 no 100.0 99.8 0.409 0.410 0.001 24 6 no 0.119 0 0
1 10 ILE QG 18 no 100.0 99.1 0.057 0.057 0.001 25 3 no 0.077 0 0
1 13 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 ASP QB 45 no 55.0 62.3 0.015 0.024 0.009 15 2 no 0.217 0 0
1 15 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 16 ASN QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 19 GLU QG 13 no 85.0 99.2 0.081 0.082 0.001 31 19 no 0.072 0 0
1 20 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 21 ILE QG 44 no 100.0 100.0 0.187 0.187 0.000 15 0 no 0.000 0 0
1 22 VAL QG 9 no 100.0 100.0 5.901 5.904 0.003 37 15 no 0.108 0 0
1 23 LYS QB 35 no 90.0 100.0 0.233 0.233 0.000 18 6 no 0.001 0 0
1 23 LYS QD 29 no 100.0 98.6 0.407 0.412 0.006 19 10 no 0.244 0 0
1 23 LYS QG 27 no 100.0 99.9 0.453 0.453 0.000 21 10 no 0.066 0 0
1 24 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 24 ARG QG 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 VAL QG 7 no 100.0 100.0 7.743 7.743 0.000 38 12 no 0.075 0 0
1 26 ILE QG 66 no 65.0 100.0 0.013 0.013 0.000 11 1 no 0.000 0 0
1 27 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 GLU QB 77 no 25.0 100.0 0.015 0.015 0.000 9 2 no 0.000 0 0
1 28 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 29 VAL QG 5 no 100.0 100.0 9.332 9.332 0.000 39 13 no 0.019 0 0
1 30 GLU QB 55 no 30.0 100.0 0.057 0.057 0.000 12 0 no 0.000 0 0
1 30 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 31 ARG QB 76 no 100.0 99.7 0.338 0.339 0.001 10 2 no 0.112 0 0
1 31 ARG QD 119 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 31 ARG QG 50 no 80.0 99.7 0.038 0.038 0.000 14 2 no 0.049 0 0
1 32 GLU QB 57 no 100.0 99.8 0.245 0.246 0.001 12 2 no 0.109 0 0
1 32 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 VAL QG 1 no 100.0 100.0 15.354 15.354 0.000 63 21 no 0.055 0 0
1 34 GLN QB 68 no 80.0 100.0 0.099 0.099 0.000 11 3 no 0.000 0 0
1 34 GLN QE 43 no 85.0 99.7 0.272 0.272 0.001 16 7 no 0.085 0 0
1 34 GLN QG 52 no 85.0 99.8 0.156 0.156 0.000 14 5 no 0.081 0 0
1 35 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 36 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 36 GLN QG 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 TYR QB 89 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 38 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 38 PRO QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ASN QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ASN QD 126 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.179 0 0
1 42 ILE QG 102 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 44 ARG QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 44 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LEU QB 23 no 100.0 100.0 0.300 0.300 0.000 23 9 no 0.000 0 0
1 46 LEU QD 2 no 100.0 99.9 5.414 5.418 0.005 45 21 no 0.136 0 0
1 48 ARG QB 28 no 100.0 100.0 0.121 0.121 0.000 19 8 no 0.000 0 0
1 48 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.020 0 0
1 48 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.067 0 0
1 53 VAL QG 3 no 100.0 100.0 8.948 8.952 0.004 41 10 no 0.179 0 0
1 54 GLU QG 33 no 95.0 99.5 0.327 0.329 0.002 18 4 no 0.181 0 0
1 55 LEU QB 14 no 100.0 100.0 2.246 2.246 0.000 29 14 no 0.084 0 0
1 55 LEU QD 8 no 100.0 100.0 6.321 6.321 0.001 38 16 no 0.082 0 0
1 56 ARG QB 32 no 100.0 99.4 0.091 0.092 0.001 18 3 no 0.102 0 0
1 56 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.089 0 0
1 56 ARG QG 118 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 57 ILE QG 46 no 100.0 100.0 0.117 0.117 0.000 15 3 no 0.000 0 0
1 58 LYS QB 22 no 95.0 97.8 0.082 0.083 0.002 23 4 no 0.108 0 0
1 58 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 59 VAL QG 4 no 100.0 99.4 7.937 7.982 0.045 39 5 no 0.309 0 0
1 60 LYS QB 16 no 100.0 98.4 0.654 0.664 0.011 26 7 no 0.221 0 0
1 60 LYS QD 78 no 95.0 100.0 0.361 0.361 0.000 9 4 no 0.035 0 0
1 60 LYS QE 91 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 60 LYS QG 41 no 100.0 99.3 0.144 0.145 0.001 16 4 no 0.109 0 0
1 64 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 64 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.037 0 0
1 65 GLU QB 80 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.094 0 0
1 66 LYS QB 30 no 100.0 100.0 1.319 1.319 0.000 18 0 no 0.000 0 0
1 66 LYS QG 54 no 75.0 99.4 0.344 0.346 0.002 12 0 no 0.187 0 0
1 68 LYS QE 117 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 68 LYS QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 70 ILE QG 26 no 100.0 100.0 0.253 0.253 0.000 22 8 no 0.000 0 0
1 71 ILE QG 25 no 75.0 100.0 0.044 0.044 0.000 22 4 no 0.000 0 0
1 72 LYS QB 65 no 100.0 100.0 0.400 0.400 0.000 11 0 no 0.000 0 0
1 72 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.075 0 0
1 73 LEU QB 48 no 95.0 98.7 0.286 0.290 0.004 15 8 no 0.134 0 0
1 73 LEU QD 12 no 100.0 99.9 9.964 9.974 0.010 33 13 no 0.216 0 0
1 74 ILE QG 21 no 100.0 100.0 1.373 1.373 0.000 24 10 no 0.010 0 0
1 75 GLU QB 56 no 100.0 100.0 0.244 0.244 0.000 12 2 no 0.000 0 0
1 75 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 76 GLU QB 67 no 100.0 99.8 0.182 0.183 0.000 11 3 no 0.075 0 0
1 76 GLU QG 59 no 5.0 100.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 77 ARG QB 36 no 100.0 100.0 0.573 0.573 0.000 18 9 no 0.000 0 0
1 77 ARG QD 37 no 100.0 99.6 0.892 0.896 0.004 18 10 no 0.176 0 0
1 77 ARG QG 63 no 100.0 0.0 0.000 0.008 0.008 12 6 no 0.216 0 0
1 78 ILE QG 49 no 100.0 100.0 0.686 0.686 0.000 14 0 no 0.019 0 0
1 80 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 81 GLU QG 42 no 100.0 100.0 0.333 0.333 0.000 16 5 no 0.000 0 0
1 82 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 82 LEU QD 6 no 100.0 0.0 0.000 0.001 0.001 38 10 no 0.075 0 0
1 83 ARG QB 79 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.108 0 0
1 83 ARG QG 70 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.116 0 0
1 85 ARG QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 ASP QB 51 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.114 0 0
1 87 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 PRO QD 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 87 PRO QG 86 no 90.0 99.9 0.473 0.474 0.001 8 2 no 0.093 0 0
1 88 ASN QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 ASN QD 74 no 100.0 98.4 0.150 0.152 0.002 10 2 no 0.176 0 0
1 91 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 93 ARG QG 73 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.115 0 0
1 95 VAL QG 31 no 100.0 100.0 5.516 5.517 0.000 18 1 no 0.069 0 0
1 96 ARG QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 100 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 103 TRP QB 106 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.198 0 0
1 104 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 105 LEU QD 17 no 100.0 99.5 1.890 1.898 0.009 26 8 no 0.198 0 0
1 106 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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