NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
644812 |
6ne8   |
30551 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ne8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 173
_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 190.714
_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 5 ASN QB 172 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 TYR QB 103 no 100.0 99.9 1.414 1.415 0.001 12 3 no 0.059 0 0
1 7 ILE QG 38 no 100.0 100.0 5.568 5.570 0.002 25 4 no 0.059 0 0
1 8 ARG QB 113 no 100.0 100.0 2.191 2.191 0.000 11 3 no 0.000 0 0
1 8 ARG QG 140 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 9 PRO QB 112 no 100.0 100.0 3.071 3.072 0.001 11 1 no 0.073 0 0
1 9 PRO QG 133 no 100.0 100.0 1.186 1.186 0.000 7 2 no 0.021 0 0
1 10 ILE QG 40 no 100.0 100.0 2.629 2.629 0.000 25 13 no 0.015 0 0
1 13 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 13 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 40 10 no 0.027 0 0
1 17 GLU QB 56 no 100.0 100.0 2.517 2.517 0.000 21 2 no 0.027 0 0
1 17 GLU QG 139 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 18 TRP QB 54 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 19 GLU QG 27 no 100.0 99.8 2.715 2.720 0.005 28 0 no 0.140 0 0
1 20 GLU QB 81 no 100.0 99.6 2.773 2.784 0.012 16 2 no 0.162 0 0
1 22 VAL QG 1 no 95.0 0.0 0.000 0.002 0.002 74 18 no 0.051 0 0
1 24 LYS QB 89 no 100.0 100.0 4.987 4.987 0.000 14 0 no 0.007 0 0
1 24 LYS QG 69 no 100.0 0.0 0.000 0.002 0.002 18 2 no 0.057 0 0
1 25 ASP QB 117 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.073 0 0
1 28 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.012 0 0
1 28 PRO QG 142 no 100.0 100.0 0.697 0.697 0.000 6 2 no 0.000 0 0
1 29 LEU QB 65 no 100.0 99.9 2.790 2.792 0.002 19 5 no 0.124 0 0
1 29 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 38 12 no 0.044 0 0
1 30 MET QB 94 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.010 0 0
1 30 MET QG 67 no 100.0 0.0 0.000 0.001 0.001 18 0 no 0.066 0 0
1 31 VAL QG 6 no 100.0 100.0 22.779 22.779 0.000 45 3 no 0.008 0 0
1 32 LEU QB 160 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LEU QD 5 no 95.0 0.0 0.000 0.000 0.000 46 12 no 0.039 0 0
1 33 VAL QG 29 no 100.0 0.0 0.000 0.002 0.002 28 8 no 0.080 0 0
1 34 HIS QB 39 no 100.0 100.0 1.541 1.541 0.000 25 6 no 0.039 0 0
1 35 ASN QB 51 no 100.0 0.0 0.000 0.002 0.002 22 6 no 0.094 0 0
1 36 ARG QB 76 no 100.0 100.0 1.225 1.225 0.001 17 4 no 0.039 0 0
1 36 ARG QD 83 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.030 0 0
1 36 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 37 TYR QB 72 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.011 0 0
1 38 LYS QB 22 no 100.0 100.0 2.054 2.054 0.000 30 6 no 0.011 0 0
1 38 LYS QD 75 no 100.0 100.0 2.118 2.118 0.000 17 4 no 0.006 0 0
1 38 LYS QE 138 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 38 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.011 0 0
1 39 ARG QB 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ARG QD 10 no 100.0 100.0 1.811 1.811 0.001 39 6 no 0.052 0 0
1 39 ARG QG 146 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 40 PRO QB 130 no 100.0 100.0 3.544 3.544 0.000 8 3 no 0.030 0 0
1 40 PRO QD 77 no 100.0 100.0 1.565 1.565 0.000 17 6 no 0.022 0 0
1 41 LYS QB 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LYS QG 159 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 GLU QB 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLU QG 129 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 43 ASN QB 55 no 100.0 100.0 0.831 0.832 0.000 21 1 no 0.063 0 0
1 43 ASN QD 158 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 44 GLU QG 116 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.078 0 0
1 46 PHE QB 96 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 47 ARG QB 74 no 100.0 100.0 1.490 1.490 0.000 17 2 no 0.000 0 0
1 47 ARG QD 132 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 47 ARG QG 121 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.004 0 0
1 48 GLU QB 25 no 100.0 100.0 2.432 2.432 0.000 29 4 no 0.040 0 0
1 48 GLU QG 127 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 49 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.011 0 0
1 50 LEU QB 120 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 50 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.014 0 0
1 51 GLU QB 47 no 100.0 100.0 1.208 1.208 0.000 22 2 no 0.035 0 0
1 51 GLU QG 23 no 100.0 100.0 2.345 2.345 0.000 30 10 no 0.010 0 0
1 52 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.008 0 0
1 52 LYS QG 46 no 100.0 100.0 0.925 0.925 0.000 23 4 no 0.023 0 0
1 54 ILE QG 126 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 55 GLN QE 110 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.024 0 0
1 55 GLN QG 141 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 56 VAL QG 4 no 100.0 100.0 11.435 11.436 0.001 48 13 no 0.048 0 0
1 57 ILE QG 41 no 100.0 100.0 2.825 2.826 0.001 24 0 no 0.045 0 0
1 58 TRP QB 21 no 100.0 100.0 1.582 1.583 0.000 30 0 no 0.030 0 0
1 59 ASN QB 31 no 100.0 100.0 3.777 3.778 0.001 27 10 no 0.035 0 0
1 59 ASN QD 168 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.141 0 0
1 60 CYS QB 34 no 100.0 100.0 0.636 0.636 0.000 26 7 no 0.037 0 0
1 61 GLY QA 136 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 62 LEU QB 50 no 100.0 98.2 0.640 0.652 0.012 22 6 no 0.133 0 0
1 62 LEU QD 12 no 100.0 0.0 0.000 0.007 0.007 36 12 no 0.107 0 0
1 63 PRO QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 PRO QD 66 no 100.0 99.9 1.088 1.090 0.001 19 8 no 0.166 0 0
1 63 PRO QG 128 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 65 PRO QB 26 no 100.0 100.0 4.477 4.478 0.000 29 7 no 0.032 0 0
1 65 PRO QD 88 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 65 PRO QG 24 no 100.0 100.0 1.454 1.455 0.000 29 2 no 0.065 0 0
1 66 ARG QB 157 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ARG QD 125 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 66 ARG QG 156 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 67 CYS QB 59 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.066 0 0
1 68 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 34 8 no 0.013 0 0
1 70 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 26 4 no 0.049 0 0
1 71 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.061 0 0
1 73 VAL QG 79 no 100.0 0.0 0.000 0.004 0.004 16 2 no 0.267 0 0
1 74 VAL QG 43 no 100.0 100.0 9.905 9.905 0.001 24 4 no 0.061 0 0
1 75 GLU QB 8 no 100.0 100.0 2.874 2.874 0.000 44 11 no 0.020 0 0
1 77 ASP QB 14 no 100.0 100.0 1.719 1.719 0.000 34 9 no 0.024 0 0
1 78 LEU QB 119 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 78 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 64 24 no 0.033 0 0
1 79 VAL QG 2 no 100.0 100.0 36.016 36.016 0.000 68 15 no 0.043 0 0
1 80 SER QB 57 no 100.0 100.0 1.304 1.304 0.000 21 6 no 0.017 0 0
1 82 LEU QB 19 no 100.0 100.0 2.543 2.543 0.000 32 10 no 0.000 0 0
1 82 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 26 8 no 0.033 0 0
1 83 LYS QB 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 LYS QD 155 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 84 VAL QG 37 no 100.0 0.0 0.000 0.034 0.034 26 10 no 0.212 0 0
1 85 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.054 0 0
1 86 VAL QG 53 no 100.0 0.0 0.000 0.028 0.028 22 8 no 0.284 0 0
1 87 PHE QB 154 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 88 PRO QB 107 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 88 PRO QG 153 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 89 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.053 0 0
1 90 ILE QG 152 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 ILE QG 16 no 100.0 100.0 0.685 0.685 0.000 33 3 no 0.000 0 0
1 92 PHE QB 122 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 94 LYS QB 64 no 100.0 100.0 0.735 0.735 0.000 19 3 no 0.000 0 0
1 94 LYS QG 115 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 96 GLY QA 33 no 100.0 99.9 0.862 0.862 0.001 26 6 no 0.048 0 0
1 97 LYS QB 63 no 100.0 100.0 0.577 0.577 0.000 19 2 no 0.024 0 0
1 97 LYS QD 61 no 100.0 100.0 0.510 0.510 0.000 20 6 no 0.020 0 0
1 97 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.008 0 0
1 98 ILE QG 151 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 LEU QB 30 no 100.0 99.9 2.823 2.825 0.001 27 7 no 0.096 0 0
1 99 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 28 2 no 0.029 0 0
1 100 TYR QB 62 no 100.0 100.0 1.100 1.100 0.000 19 2 no 0.000 0 0
1 101 ARG QB 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.026 0 0
1 101 ARG QG 135 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.060 0 0
1 102 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.018 0 0
1 103 LYS QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 LYS QG 150 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 104 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.037 0 0
1 105 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.015 0 0
1 106 ARG QB 68 no 100.0 100.0 3.263 3.263 0.000 18 2 no 0.035 0 0
1 106 ARG QD 52 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.025 0 0
1 106 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.003 0 0
1 109 ASP QB 44 no 100.0 100.0 0.679 0.679 0.000 24 6 no 0.008 0 0
1 110 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.028 0 0
1 110 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.025 0 0
1 111 LEU QB 42 no 100.0 100.0 2.386 2.386 0.000 24 2 no 0.022 0 0
1 111 LEU QD 15 no 0.0 0.0 0.000 0.000 0.000 34 12 no 0.042 0 0
1 112 SER QB 98 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.076 0 0
1 113 LYS QB 91 no 100.0 100.0 2.804 2.806 0.001 14 3 no 0.067 0 0
1 113 LYS QG 48 no 100.0 99.0 2.266 2.289 0.023 22 4 no 0.195 0 0
1 114 ILE QG 145 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 115 MET QB 20 no 100.0 99.9 2.884 2.886 0.002 31 3 no 0.070 0 0
1 115 MET QG 58 no 0.0 0.0 0.000 0.000 0.000 20 0 no 0.010 0 0
1 117 PHE QB 78 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 118 PHE QB 149 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 TYR QB 131 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 120 TYR QB 92 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.056 0 0
1 124 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 125 PRO QD 7 no 100.0 100.0 2.028 2.028 0.000 44 11 no 0.053 0 0
1 126 PRO QB 144 no 100.0 0.0 0.000 0.021 0.021 6 4 no 0.253 0 0
1 127 CYS QB 111 no 100.0 0.0 0.000 0.021 0.021 12 12 no 0.253 0 0
1 128 LEU QB 148 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 128 LEU QD 45 no 100.0 0.0 0.000 0.001 0.001 24 8 no 0.065 0 0
1 129 ASN QB 143 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 130 GLY QA 161 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 131 VAL QG 49 no 100.0 0.0 0.000 0.001 0.001 22 6 no 0.057 0 0
1 132 VAL QG 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 133 ASN QB 73 no 100.0 100.0 1.189 1.189 0.000 17 2 no 0.040 0 0
1 135 GLN QB 118 no 100.0 100.0 1.169 1.170 0.000 10 3 no 0.025 0 0
1 135 GLN QE 173 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 135 GLN QG 36 no 100.0 100.0 0.534 0.534 0.000 26 9 no 0.029 0 0
1 136 GLU QB 97 no 100.0 100.0 1.008 1.008 0.000 12 0 no 0.000 0 0
1 137 GLN QE 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 ILE QG 18 no 100.0 100.0 0.742 0.742 0.000 33 11 no 0.014 0 0
1 139 PRO QB 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 139 PRO QD 17 no 100.0 99.9 1.582 1.583 0.002 33 5 no 0.057 0 0
1 140 LEU QD 124 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 141 VAL QG 86 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.023 0 0
1 142 ASP QB 123 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 143 VAL QG 114 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.029 0 0
1 145 VAL QG 134 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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