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 |
|
|
617699 |
5us5   |
30245 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5us5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 166
_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 0.134
_Stereo_assign_list.Total_e_high_states 9.671
_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 8 VAL QG 162 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.136 0 0
1 9 ARG QB 161 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.114 0 0
1 18 LYS QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ILE QG 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLU QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLU QG 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LEU QB 56 no 100.0 100.0 0.157 0.157 0.000 6 0 no 0.026 0 0
1 24 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.018 0 0
1 25 GLU QB 28 no 100.0 100.0 0.502 0.502 0.000 7 0 no 0.012 0 0
1 25 GLU QG 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 VAL QG 2 no 100.0 0.0 0.000 0.001 0.001 20 0 no 0.051 0 0
1 28 TYR QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 ARG QB 64 no 20.0 100.0 0.043 0.043 0.000 5 0 no 0.000 0 0
1 29 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.069 0 0
1 29 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 31 LEU QB 30 no 55.0 99.7 0.087 0.087 0.000 7 2 no 0.046 0 0
1 31 LEU QD 6 no 100.0 0.0 0.000 0.004 0.004 18 4 no 0.131 0 0
1 32 GLU QG 166 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.023 0 0
1 33 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLU QG 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 LYS QD 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 LYS QE 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QG 24 no 100.0 100.0 0.343 0.343 0.000 8 2 no 0.000 0 0
1 36 TYR QB 165 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 37 ASN QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 PRO QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 PRO QG 16 no 10.0 99.7 0.036 0.036 0.000 9 2 no 0.040 0 0
1 39 ILE QG 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ASN QD 152 no 100.0 0.0 0.000 0.020 0.020 2 0 no 0.264 0 0
1 41 GLN QB 102 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 41 GLN QE 151 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.189 0 0
1 41 GLN QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ILE QG 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.042 0 0
1 46 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LEU QD 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LEU QD 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASP QB 22 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.078 0 0
1 51 PRO QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 PRO QB 58 no 60.0 100.0 0.842 0.842 0.000 6 2 no 0.028 0 0
1 55 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 55 PRO QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 57 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.010 0 0
1 58 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 59 ASP QB 18 no 80.0 99.4 0.418 0.421 0.002 9 4 no 0.100 0 0
1 62 ASN QB 98 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.100 0 0
1 63 LEU QB 8 no 100.0 100.0 1.653 1.653 0.000 12 2 no 0.021 0 0
1 63 LEU QD 11 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.096 0 0
1 64 ILE QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ARG QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ARG QD 89 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.223 0 0
1 65 ARG QG 48 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.219 0 0
1 66 ARG QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 HIS QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 GLU QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ARG QB 87 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.162 0 0
1 69 ARG QD 141 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.174 0 0
1 71 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLU QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ILE QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 MET QB 101 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.083 0 0
1 73 MET QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.091 0 0
1 74 GLU QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 75 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.083 0 0
1 78 LYS QD 63 no 55.0 98.7 0.131 0.133 0.002 5 0 no 0.109 0 0
1 78 LYS QG 14 no 55.0 94.1 0.156 0.166 0.010 11 0 no 0.180 0 0
1 79 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 TYR QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 ASN QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ASN QD 134 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.345 0 0
1 84 HIS QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ILE QG 44 no 95.0 99.8 0.179 0.179 0.000 6 0 no 0.084 0 0
1 87 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
2 8 VAL QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
2 9 ARG QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.094 0 0
2 18 LYS QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 20 ILE QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 22 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 22 GLU QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 24 LEU QB 43 no 90.0 99.9 0.152 0.153 0.000 6 0 no 0.034 0 0
2 24 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.053 0 0
2 25 GLU QB 27 no 100.0 100.0 0.458 0.458 0.000 7 0 no 0.000 0 0
2 25 GLU QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 27 VAL QG 1 no 100.0 0.0 0.000 0.002 0.002 20 0 no 0.099 0 0
2 28 TYR QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 29 ARG QB 62 no 20.0 100.0 0.046 0.046 0.000 5 0 no 0.000 0 0
2 29 ARG QD 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.082 0 0
2 29 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 31 LEU QB 29 no 60.0 99.7 0.162 0.163 0.001 7 2 no 0.054 0 0
2 31 LEU QD 4 no 100.0 0.0 0.000 0.004 0.004 18 4 no 0.116 0 0
2 32 GLU QG 164 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.024 0 0
2 33 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 33 GLU QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 34 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 34 LYS QD 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 34 LYS QE 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 34 LYS QG 23 no 100.0 100.0 0.383 0.383 0.000 8 2 no 0.000 0 0
2 36 TYR QB 163 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 37 ASN QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 38 PRO QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 38 PRO QG 15 no 25.0 99.7 0.040 0.040 0.000 9 2 no 0.029 0 0
2 39 ILE QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 40 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 40 ASN QD 122 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.294 0 0
2 41 GLN QB 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 41 GLN QE 121 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.165 0 0
2 41 GLN QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 42 ILE QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 43 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.083 0 0
2 46 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
2 46 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 47 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 47 LEU QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 50 ASP QB 20 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.139 0 0
2 51 PRO QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 55 PRO QB 57 no 60.0 100.0 1.356 1.356 0.000 6 2 no 0.013 0 0
2 55 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
2 55 PRO QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
2 57 TYR QB 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 58 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 59 ASP QB 17 no 75.0 99.6 0.331 0.332 0.001 9 4 no 0.092 0 0
2 62 ASN QB 97 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.092 0 0
2 63 LEU QB 7 no 100.0 100.0 1.721 1.721 0.000 12 2 no 0.036 0 0
2 63 LEU QD 9 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.079 0 0
2 64 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 65 ARG QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 65 ARG QD 73 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.231 0 0
2 65 ARG QG 35 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.093 0 0
2 66 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 67 HIS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 68 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.088 0 0
2 69 ARG QB 71 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.125 0 0
2 69 ARG QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
2 71 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 71 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 72 ILE QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 73 MET QB 99 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.042 0 0
2 73 MET QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
2 74 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 74 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
2 75 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 75 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 76 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 76 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.053 0 0
2 78 LYS QD 61 no 55.0 99.7 0.108 0.108 0.000 5 0 no 0.070 0 0
2 78 LYS QG 13 no 20.0 87.1 0.088 0.101 0.013 11 0 no 0.193 0 0
2 79 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 80 TYR QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 81 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 81 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
2 83 ASN QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 83 ASN QD 104 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.232 0 0
2 84 HIS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 86 ILE QG 31 no 90.0 99.7 0.144 0.145 0.000 6 0 no 0.089 0 0
2 87 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 88 ILE QG 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
stop_
save_
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