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 |
|
|
654248 |
6zpr   |
34528 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6zpr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 159
_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 0.234
_Stereo_assign_list.Total_e_high_states 186.340
_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 3 PRO QB 157 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.132 0 0
1 3 PRO QD 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 PRO QG 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLY QA 89 no 100.0 99.7 0.437 0.439 0.001 5 0 no 0.167 0 0
1 6 ASN QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0
1 6 ASN QD 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QD 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 8 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 9 HIS QB 20 no 100.0 100.0 2.392 2.392 0.000 14 1 no 0.010 0 0
1 10 ILE QG 55 no 100.0 100.0 0.565 0.565 0.000 9 0 no 0.030 0 0
1 13 LEU QB 17 no 100.0 100.0 4.039 4.039 0.000 15 7 no 0.041 0 0
1 13 LEU QD 78 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.046 0 0
1 14 GLY QA 57 no 100.0 99.8 0.896 0.898 0.002 9 5 no 0.090 0 0
1 15 GLN QE 38 no 100.0 100.0 2.386 2.387 0.001 12 3 no 0.059 0 0
1 15 GLN QG 25 no 100.0 100.0 2.710 2.711 0.001 14 5 no 0.054 0 0
1 16 VAL QG 60 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.128 0 0
1 19 LYS QG 48 no 100.0 100.0 2.405 2.406 0.000 10 0 no 0.037 0 0
1 21 CYS QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLU QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 23 GLU QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 24 MET QB 149 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.092 0 0
1 25 LYS QB 70 no 100.0 99.9 1.653 1.655 0.002 7 0 no 0.187 0 0
1 25 LYS QG 88 no 95.0 95.6 0.477 0.499 0.022 5 0 no 0.663 0 1
1 26 TYR QB 59 no 100.0 99.9 0.976 0.976 0.000 8 0 no 0.055 0 0
1 27 CYS QB 120 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.037 0 0
1 28 LYS QG 54 no 100.0 100.0 4.421 4.421 0.000 9 0 no 0.000 0 0
1 29 LYS QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 29 LYS QG 148 no 0.0 0.0 0.000 0.010 0.010 2 0 no 0.366 0 0
1 30 GLN QE 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 31 CYS QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ARG QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 34 LEU QD 10 no 100.0 0.0 0.000 0.003 0.003 18 6 no 0.097 0 0
1 36 HIS QB 41 no 100.0 100.0 7.318 7.320 0.002 11 1 no 0.119 0 0
1 37 ARG QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 38 VAL QG 65 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.137 0 0
1 39 LEU QB 31 no 100.0 99.8 2.110 2.113 0.003 13 5 no 0.149 0 0
1 39 LEU QD 2 no 100.0 99.9 8.758 8.763 0.005 45 14 no 0.137 0 0
1 41 LEU QD 12 no 100.0 0.0 0.000 0.001 0.001 16 0 no 0.051 0 0
1 42 ILE QG 23 no 100.0 99.9 3.488 3.490 0.003 14 3 no 0.090 0 0
1 43 LYS QB 84 no 100.0 100.0 2.086 2.086 0.000 6 2 no 0.007 0 0
1 43 LYS QG 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 PRO QD 116 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 44 PRO QG 49 no 100.0 99.9 1.376 1.377 0.001 10 1 no 0.064 0 0
1 45 LEU QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.045 0 0
1 46 GLU QG 27 no 100.0 100.0 2.263 2.264 0.000 13 0 no 0.044 0 0
1 47 MET QG 19 no 100.0 99.9 0.667 0.668 0.001 14 0 no 0.109 0 0
1 48 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.014 0 0
1 49 GLN QE 46 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 51 GLN QB 119 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.034 0 0
1 51 GLN QE 30 no 100.0 100.0 0.821 0.821 0.000 13 4 no 0.034 0 0
1 51 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
1 53 LYS QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 57 PRO QB 158 no 100.0 100.0 1.315 1.315 0.000 2 1 no 0.027 0 0
1 57 PRO QD 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 PRO QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLU QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 60 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LEU QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QD 13 no 100.0 100.0 4.431 4.432 0.001 16 5 no 0.046 0 0
1 65 MET QG 11 no 100.0 0.0 0.000 0.003 0.003 18 8 no 0.098 0 0
1 66 ASN QB 22 no 100.0 99.9 4.578 4.581 0.003 14 3 no 0.092 0 0
1 66 ASN QD 28 no 100.0 100.0 4.763 4.763 0.001 13 1 no 0.033 0 0
1 67 ARG QG 61 no 100.0 100.0 1.446 1.446 0.000 8 1 no 0.015 0 0
1 68 PHE QB 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 69 LYS QB 35 no 100.0 99.9 3.326 3.329 0.004 12 2 no 0.092 0 0
1 69 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 72 LEU QB 37 no 100.0 100.0 0.927 0.927 0.000 12 3 no 0.012 0 0
1 72 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.021 0 0
1 73 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLU QG 115 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.029 0 0
1 76 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 79 ILE QG 53 no 100.0 99.7 3.529 3.540 0.011 9 0 no 0.206 0 0
1 81 LYS QB 40 no 100.0 100.0 0.687 0.687 0.000 12 4 no 0.003 0 0
1 81 LYS QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LYS QE 86 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 81 LYS QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 PHE QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 SER QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ASN QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 85 ARG QG 45 no 100.0 100.0 1.526 1.526 0.000 10 0 no 0.022 0 0
1 87 ASN QB 18 no 100.0 100.0 1.846 1.846 0.000 14 0 no 0.010 0 0
1 87 ASN QD 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ILE QG 118 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 89 CYS QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 PHE QB 34 no 100.0 100.0 2.308 2.308 0.000 12 2 no 0.017 0 0
1 92 LEU QB 87 no 100.0 100.0 3.280 3.280 0.000 5 0 no 0.020 0 0
1 92 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.010 0 0
1 95 SER QB 52 no 100.0 100.0 1.041 1.041 0.000 9 0 no 0.008 0 0
1 96 GLN QE 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LEU QD 7 no 100.0 0.0 0.000 0.003 0.003 22 8 no 0.114 0 0
1 101 PHE QB 9 no 100.0 99.9 2.743 2.746 0.004 18 4 no 0.167 0 0
1 102 LYS QB 130 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.121 0 0
1 102 LYS QE 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LYS QG 100 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0
1 103 ASP QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 VAL QG 4 no 0.0 0.0 0.000 0.038 0.038 26 6 no 0.220 0 0
1 106 ARG QB 74 no 100.0 100.0 3.095 3.095 0.001 6 0 no 0.066 0 0
1 106 ARG QD 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 107 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 LYS QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 108 LEU QB 29 no 100.0 100.0 3.615 3.615 0.000 13 2 no 0.025 0 0
1 108 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 109 SER QB 66 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.150 0 0
1 110 ASP QB 16 no 100.0 99.3 2.862 2.880 0.019 15 7 no 0.215 0 0
1 111 VAL QG 1 no 100.0 100.0 15.383 15.384 0.001 49 11 no 0.043 0 0
1 112 TRP QB 24 no 100.0 100.0 3.713 3.713 0.000 14 4 no 0.012 0 0
1 113 LYS QB 73 no 100.0 100.0 1.454 1.454 0.000 6 0 no 0.000 0 0
1 113 LYS QG 15 no 100.0 99.9 2.076 2.078 0.002 15 4 no 0.074 0 0
1 114 GLU QG 26 no 100.0 100.0 2.638 2.638 0.000 14 6 no 0.050 0 0
1 115 LEU QB 69 no 100.0 100.0 1.195 1.195 0.000 7 0 no 0.000 0 0
1 115 LEU QD 6 no 100.0 0.0 0.000 0.005 0.005 22 8 no 0.147 0 0
1 116 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.043 0 0
1 117 LEU QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 LEU QB 56 no 100.0 100.0 2.418 2.418 0.000 9 3 no 0.028 0 0
1 118 LEU QD 114 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.008 0 0
1 119 LEU QB 39 no 100.0 100.0 0.874 0.874 0.000 12 4 no 0.022 0 0
1 119 LEU QD 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 120 GLN QE 32 no 100.0 100.0 3.005 3.005 0.000 12 2 no 0.042 0 0
1 120 GLN QG 113 no 100.0 100.0 0.649 0.649 0.000 4 2 no 0.000 0 0
1 121 VAL QG 21 no 100.0 100.0 8.912 8.912 0.000 14 3 no 0.067 0 0
1 122 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.009 0 0
1 123 GLN QE 85 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.029 0 0
1 124 ARG QD 96 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.200 0 0
1 125 MET QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 PRO QB 121 no 100.0 100.0 0.982 0.982 0.000 3 1 no 0.000 0 0
1 126 PRO QD 36 no 100.0 99.3 1.779 1.791 0.012 12 3 no 0.175 0 0
1 127 VAL QG 3 no 100.0 100.0 15.885 15.887 0.003 42 12 no 0.124 0 0
1 129 PRO QD 117 no 100.0 100.0 1.190 1.190 0.000 4 3 no 0.010 0 0
1 130 ILE QG 8 no 100.0 99.4 3.992 4.017 0.025 19 4 no 0.208 0 0
1 131 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 132 GLN QB 44 no 100.0 99.8 0.610 0.611 0.001 10 0 no 0.061 0 0
1 132 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 138 GLN QB 80 no 100.0 100.0 3.438 3.438 0.000 6 1 no 0.008 0 0
1 138 GLN QE 82 no 100.0 99.9 1.911 1.913 0.003 6 2 no 0.239 0 0
1 138 GLN QG 79 no 100.0 99.8 1.391 1.394 0.003 6 1 no 0.239 0 0
1 140 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 141 GLN QE 50 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.007 0 0
1 141 GLN QG 43 no 100.0 100.0 1.786 1.786 0.000 11 2 no 0.012 0 0
1 145 ASP QB 42 no 100.0 100.0 3.932 3.932 0.000 11 2 no 0.011 0 0
1 146 GLU QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 146 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 148 ARG QB 94 no 100.0 100.0 1.012 1.012 0.000 4 0 no 0.000 0 0
1 148 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 148 ARG QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 ARG QG 159 no 85.0 100.0 0.299 0.299 0.000 1 0 no 0.000 0 0
1 152 GLN QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 153 MET QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 153 MET QG 63 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.083 0 0
1 154 LEU QB 62 no 100.0 100.0 1.164 1.164 0.000 8 2 no 0.000 0 0
1 154 LEU QD 5 no 100.0 100.0 4.857 4.858 0.001 22 4 no 0.071 0 0
1 155 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 156 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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