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 |
|
|
479275 |
2km4   |
16411 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2km4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 171
_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 0.056
_Stereo_assign_list.Total_e_high_states 104.744
_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 PHE QB 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 SER QB 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 6 GLU QB 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 GLN QB 60 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.072 0 0
1 7 GLN QG 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 8 PHE QB 29 no 100.0 100.0 1.110 1.110 0.000 12 0 no 0.026 0 0
1 11 LYS QB 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LYS QD 169 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.105 0 0
1 11 LYS QG 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LEU QB 22 no 100.0 100.0 1.941 1.942 0.001 14 4 no 0.089 0 0
1 12 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 24 4 no 0.029 0 0
1 13 ASN QB 47 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.124 0 0
1 13 ASN QD 67 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.124 0 0
1 15 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.093 0 0
1 15 LEU QD 16 no 100.0 0.0 0.000 0.004 0.004 16 8 no 0.126 0 0
1 16 GLU QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 17 ASP QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 18 SER QB 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 19 GLN QE 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 20 GLU QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 GLU QG 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 21 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 22 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 23 SER QB 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 26 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.057 0 0
1 27 LYS QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 28 TRP QB 51 no 100.0 100.0 1.687 1.687 0.000 9 1 no 0.007 0 0
1 29 LEU QB 24 no 100.0 100.0 0.315 0.315 0.000 14 6 no 0.000 0 0
1 29 LEU QD 2 no 100.0 100.0 2.042 2.043 0.000 26 5 no 0.025 0 0
1 30 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 30 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.019 0 0
1 31 LEU QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LEU QD 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLN QG 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 33 TYR QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 34 ARG QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 ARG QD 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ARG QG 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 35 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 38 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 VAL QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 GLU QG 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 MET QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 MET QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 43 TRP QB 26 no 100.0 100.0 1.141 1.142 0.000 13 1 no 0.069 0 0
1 44 LYS QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LYS QG 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLU QB 84 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.142 0 0
1 45 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 TYR QB 49 no 100.0 99.9 0.823 0.824 0.001 9 0 no 0.072 0 0
1 47 MET QB 38 no 100.0 100.0 1.915 1.915 0.000 10 0 no 0.001 0 0
1 47 MET QG 17 no 100.0 99.8 6.176 6.186 0.010 15 0 no 0.117 0 0
1 48 LEU QB 34 no 100.0 100.0 3.622 3.622 0.000 12 4 no 0.007 0 0
1 48 LEU QD 25 no 100.0 0.0 0.000 0.006 0.006 14 8 no 0.125 0 0
1 49 ARG QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 49 ARG QD 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 49 ARG QG 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 50 PRO QD 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 SER QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.023 0 0
1 53 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 53 ASN QD 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ARG QG 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 56 ARG QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 56 ARG QG 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 57 LYS QE 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.028 0 0
1 57 LYS QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 58 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 58 LEU QD 21 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.060 0 0
1 59 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 59 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.024 0 0
1 60 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 61 LEU QB 41 no 100.0 100.0 0.817 0.817 0.000 10 2 no 0.009 0 0
1 61 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.019 0 0
1 62 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 63 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 63 LEU QD 80 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.060 0 0
1 64 MET QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 MET QG 11 no 100.0 100.0 1.524 1.524 0.000 16 2 no 0.027 0 0
1 65 ASN QB 92 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 65 ASN QD 6 no 100.0 100.0 2.376 2.376 0.000 18 8 no 0.007 0 0
1 66 HIS QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 67 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.007 0 0
1 68 VAL QG 30 no 100.0 0.0 0.000 0.004 0.004 12 2 no 0.104 0 0
1 69 GLN QB 62 no 100.0 100.0 1.993 1.993 0.000 8 2 no 0.010 0 0
1 69 GLN QE 7 no 100.0 100.0 2.642 2.642 0.000 18 9 no 0.012 0 0
1 69 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 70 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 70 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 70 GLN QG 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.006 0 0
1 74 GLN QE 97 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.015 0 0
1 74 GLN QG 152 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.098 0 0
1 76 ILE QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 77 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 78 GLN QB 96 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.007 0 0
1 78 GLN QE 139 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.007 0 0
1 78 GLN QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 79 PHE QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 GLN QB 95 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.023 0 0
1 80 GLN QE 33 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.022 0 0
1 80 GLN QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 82 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 83 PHE QB 35 no 100.0 100.0 2.166 2.166 0.000 11 2 no 0.000 0 0
1 84 GLY QA 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 85 LYS QB 91 no 100.0 100.0 0.491 0.491 0.000 6 2 no 0.000 0 0
1 85 LYS QG 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 VAL QG 3 no 100.0 100.0 7.776 7.776 0.000 25 3 no 0.045 0 0
1 89 GLU QB 36 no 100.0 99.8 0.794 0.795 0.002 10 0 no 0.065 0 0
1 89 GLU QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.066 0 0
1 91 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.087 0 0
1 91 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.049 0 0
1 93 ARG QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.011 0 0
1 94 ILE QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 ASN QD 10 no 100.0 100.0 0.589 0.589 0.000 16 2 no 0.029 0 0
1 96 GLN QE 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 96 GLN QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 97 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 97 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 98 PHE QB 18 no 100.0 100.0 4.612 4.613 0.000 15 4 no 0.042 0 0
1 99 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 100 ARG QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 ARG QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 ASP QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LEU QB 14 no 95.0 98.9 0.614 0.621 0.007 16 8 no 0.123 0 0
1 102 LEU QD 19 no 100.0 0.0 0.000 0.002 0.002 14 0 no 0.083 0 0
1 103 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 105 LYS QE 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 105 LYS QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 106 LEU QB 27 no 100.0 100.0 1.845 1.845 0.000 12 0 no 0.008 0 0
1 108 ARG QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.026 0 0
1 110 VAL QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.090 0 0
1 111 ASN QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 ASN QD 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 112 ILE QG 50 no 100.0 100.0 2.072 2.072 0.000 9 1 no 0.064 0 0
1 113 LEU QB 12 no 100.0 100.0 6.658 6.659 0.001 16 3 no 0.090 0 0
1 113 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.036 0 0
1 114 LYS QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 LYS QG 142 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.106 0 0
1 115 GLU QB 105 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
1 116 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 116 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 116 ARG QG 54 no 100.0 100.0 1.059 1.059 0.000 8 0 no 0.013 0 0
1 117 ASN QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 ILE QG 8 no 100.0 100.0 1.831 1.831 0.000 17 4 no 0.022 0 0
1 119 PHE QB 23 no 100.0 100.0 2.015 2.015 0.000 14 6 no 0.019 0 0
1 120 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 121 LYS QB 103 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.190 0 0
1 121 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 122 GLN QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 122 GLN QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 VAL QG 1 no 100.0 100.0 16.482 16.483 0.000 30 8 no 0.036 0 0
1 124 VAL QG 5 no 100.0 100.0 19.930 19.930 0.000 19 1 no 0.017 0 0
1 125 ASN QB 48 no 100.0 100.0 2.250 2.250 0.000 9 0 no 0.007 0 0
1 125 ASN QD 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0
1 126 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 127 ILE QG 9 no 100.0 100.0 0.662 0.662 0.000 16 0 no 0.019 0 0
1 128 GLU QB 71 no 100.0 100.0 1.233 1.233 0.000 6 0 no 0.000 0 0
1 128 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 129 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 130 SER QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 131 LEU QB 52 no 100.0 100.0 1.489 1.489 0.000 9 2 no 0.022 0 0
1 131 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 136 GLU QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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