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 |
|
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374184 |
1e8b   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1e8b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 163
_Stereo_assign_list.Swap_count 22
_Stereo_assign_list.Swap_percentage 13.5
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.6
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 6.424
_Stereo_assign_list.Total_e_high_states 184.806
_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 TYR QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 3 HIS QB 22 no 100.0 100.0 0.090 0.090 0.000 9 4 no 0.000 0 0
1 4 CYS QB 35 yes 100.0 100.0 1.184 1.184 0.000 8 4 no 0.000 0 0
1 8 SER QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 10 VAL QG 5 yes 100.0 100.0 10.402 10.402 0.000 18 5 no 0.000 0 0
1 11 VAL QG 7 no 100.0 100.0 9.961 9.962 0.001 16 3 no 0.018 0 0
1 12 TYR QB 71 no 100.0 100.0 0.966 0.966 0.000 6 1 no 0.000 0 0
1 13 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 14 VAL QG 9 yes 100.0 99.9 8.677 8.683 0.006 15 3 no 0.059 0 0
1 15 GLY QA 141 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 16 MET QB 91 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 16 MET QG 74 no 100.0 100.0 0.134 0.134 0.000 6 2 no 0.000 0 0
1 17 GLN QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLN QG 53 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 18 TRP QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 LEU QB 140 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 19 LEU QD 90 yes 100.0 100.0 6.394 6.394 0.000 5 0 no 0.000 0 0
1 22 GLN QB 89 no 100.0 100.0 0.303 0.303 0.000 5 0 no 0.000 0 0
1 23 GLY QA 68 yes 100.0 100.0 0.700 0.700 0.000 6 0 no 0.000 0 0
1 25 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 GLN QG 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 MET QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 MET QG 88 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.027 0 0
1 28 LEU QD 10 yes 100.0 66.8 6.458 9.665 3.207 12 5 no 0.000 0 0
1 29 CYS QB 49 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 31 CYS QB 47 no 100.0 100.0 0.767 0.767 0.000 7 0 no 0.005 0 0
1 32 LEU QB 14 yes 100.0 100.0 1.898 1.898 0.000 10 0 no 0.002 0 0
1 33 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 34 ASN QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLY QA 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 VAL QG 6 yes 100.0 100.0 11.088 11.093 0.005 16 2 no 0.004 0 0
1 37 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 CYS QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 GLN QB 130 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 39 GLN QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 45 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 45 GLN QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 TYR QB 139 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 49 GLY QA 13 yes 100.0 100.0 0.374 0.374 0.000 10 0 no 0.000 0 0
1 50 ASN QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASN QD 115 no 100.0 100.0 0.483 0.483 0.000 4 0 no 0.000 0 0
1 52 ASN QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 53 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 54 GLU QB 34 no 100.0 41.7 0.004 0.010 0.006 8 4 no 0.075 0 0
1 54 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 55 PRO QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 PRO QD 17 no 100.0 99.1 0.667 0.673 0.006 10 7 no 0.075 0 0
1 56 CYS QB 15 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 57 VAL QG 4 no 100.0 97.4 23.945 24.586 0.641 18 2 no 0.030 0 0
1 58 LEU QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QD 2 no 100.0 100.0 4.428 4.428 0.000 21 5 no 0.000 0 0
1 59 PRO QB 44 no 100.0 100.0 0.079 0.079 0.000 7 0 no 0.000 0 0
1 59 PRO QD 162 yes 100.0 100.0 0.470 0.470 0.000 1 0 no 0.000 0 0
1 59 PRO QG 87 no 100.0 100.0 1.415 1.415 0.000 5 0 no 0.000 0 0
1 60 PHE QB 86 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 62 TYR QB 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 63 ASN QB 11 no 100.0 100.0 0.001 0.001 0.000 11 4 no 0.000 0 0
1 63 ASN QD 55 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 64 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ARG QG 20 no 100.0 99.8 1.975 1.979 0.004 9 0 no 0.063 0 0
1 67 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.004 0 0
1 68 TYR QB 143 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 69 SER QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 CYS QB 52 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 74 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 ARG QB 21 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.001 0 0
1 75 ARG QD 161 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 75 ARG QG 43 no 100.0 22.8 0.000 0.000 0.000 7 0 no 0.003 0 0
1 75 ARG QH2 160 no 100.0 74.9 7.532 10.050 2.518 1 0 yes 1.587 1 1
1 76 GLN QB 131 no 100.0 100.0 0.060 0.060 0.000 4 3 no 0.000 0 0
1 76 GLN QG 129 yes 100.0 100.0 0.396 0.396 0.000 4 2 no 0.000 0 0
1 77 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 GLY QA 42 no 100.0 100.0 0.063 0.063 0.000 7 0 no 0.251 0 0
1 79 HIS QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 LEU QB 41 yes 100.0 100.0 0.264 0.264 0.000 7 0 no 0.000 0 0
1 80 LEU QD 1 no 100.0 99.6 2.509 2.519 0.010 21 5 no 0.010 0 0
1 81 TRP QB 26 no 100.0 100.0 0.046 0.046 0.000 8 0 no 0.000 0 0
1 82 CYS QB 94 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 83 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 86 SER QB 72 yes 100.0 100.0 0.640 0.640 0.000 6 2 no 0.000 0 0
1 87 ASN QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 TYR QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLU QB 93 no 100.0 100.0 0.007 0.007 0.000 5 1 no 0.081 0 0
1 89 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 90 GLN QB 63 yes 100.0 100.0 0.282 0.282 0.000 6 0 no 0.000 0 0
1 90 GLN QG 142 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 91 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 92 GLN QB 75 no 100.0 100.0 0.315 0.315 0.000 6 3 no 0.000 0 0
1 92 GLN QE 32 no 100.0 100.0 1.655 1.655 0.000 8 3 no 0.000 0 0
1 93 LYS QD 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 TYR QB 19 yes 100.0 100.0 0.732 0.732 0.000 9 0 no 0.001 0 0
1 95 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 96 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 100 HIS QB 107 yes 100.0 100.0 0.169 0.169 0.000 4 0 no 0.000 0 0
1 103 LEU QB 30 no 100.0 100.0 0.377 0.377 0.000 8 2 no 0.000 0 0
1 103 LEU QD 23 yes 100.0 100.0 4.592 4.592 0.000 9 5 no 0.000 0 0
1 104 VAL QG 8 yes 100.0 99.9 4.533 4.536 0.002 15 2 no 0.043 0 0
1 105 GLN QB 138 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 107 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 109 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 110 ASN QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 ASN QD 105 no 100.0 100.0 0.148 0.148 0.000 4 0 no 0.000 0 0
1 111 SER QB 38 no 100.0 100.0 0.046 0.046 0.000 7 0 no 0.000 0 0
1 112 ASN QB 16 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 112 ASN QD 56 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 115 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 116 CYS QB 81 no 100.0 100.0 0.086 0.086 0.000 5 0 no 0.294 0 0
1 117 HIS QB 51 no 100.0 100.0 0.011 0.011 0.000 7 2 no 0.000 0 0
1 119 PRO QD 159 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 119 PRO QG 137 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 120 PHE QB 96 no 100.0 100.0 0.001 0.001 0.000 5 2 no 0.000 0 0
1 120 PHE QD 28 no 100.0 100.0 13.121 13.121 0.000 8 2 no 0.000 0 0
1 120 PHE QE 61 no 100.0 100.0 36.241 36.242 0.000 6 0 no 0.015 0 0
1 121 LEU QB 60 no 100.0 99.2 2.276 2.294 0.018 6 0 no 0.133 0 0
1 121 LEU QD 3 no 100.0 100.0 1.410 1.410 0.000 20 4 no 0.011 0 0
1 122 TYR QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 123 ASN QD 76 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 124 ASN QB 33 no 100.0 90.8 0.002 0.002 0.000 8 4 no 0.049 0 0
1 125 HIS QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 ASN QB 103 no 100.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 127 TYR QB 27 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 129 ASP QB 126 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 130 CYS QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 132 SER QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 GLU QB 18 no 100.0 100.0 1.643 1.643 0.000 9 0 no 0.000 0 0
1 134 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 135 ARG QB 25 no 100.0 100.0 0.028 0.028 0.000 8 0 no 0.000 0 0
1 135 ARG QD 136 no 100.0 100.0 0.167 0.167 0.000 3 0 no 0.000 0 0
1 135 ARG QG 59 no 100.0 100.0 0.318 0.318 0.000 6 0 no 0.000 0 0
1 135 ARG QH2 158 no 100.0 100.0 0.977 0.977 0.000 1 0 no 0.001 0 0
1 136 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 ASP QB 125 no 100.0 100.0 1.662 1.662 0.000 4 1 no 0.001 0 0
1 138 ASN QB 124 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 139 MET QB 80 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 139 MET QG 79 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 140 LYS QB 135 yes 100.0 100.0 0.544 0.544 0.000 3 0 no 0.000 0 0
1 140 LYS QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 TRP QB 54 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 142 CYS QB 123 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 143 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 146 GLN QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 146 GLN QG 50 no 100.0 98.8 0.000 0.000 0.000 7 2 no 0.001 0 0
1 147 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 148 TYR QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 151 ASP QB 78 yes 100.0 100.0 0.195 0.195 0.000 5 0 no 0.000 0 0
1 152 GLN QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 GLN QE 134 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 153 LYS QD 57 no 100.0 100.0 0.841 0.841 0.000 6 0 no 0.001 0 0
1 154 PHE QB 133 yes 100.0 100.0 0.251 0.251 0.000 3 0 no 0.000 0 0
1 155 GLY QA 36 yes 100.0 100.0 0.923 0.923 0.000 7 0 no 0.007 0 0
1 156 PHE QB 132 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 157 CYS QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 PRO QB 157 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.011 0 0
1 158 PRO QD 128 no 100.0 100.0 0.450 0.451 0.000 4 2 no 0.010 0 0
1 158 PRO QG 163 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 159 MET QB 127 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.011 0 0
1 159 MET QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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