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 |
|
|
416295 |
2diy   |
11108 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2diy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 145
_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 0.006
_Stereo_assign_list.Total_e_high_states 562.930
_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 14 GLU QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 VAL QG 82 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 21 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 21 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLU QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLU QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 VAL QG 10 no 100.0 100.0 14.864 14.864 0.000 38 11 no 0.059 0 0
1 24 GLY QA 145 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.008 0 0
1 25 SER QB 62 no 100.0 100.0 0.910 0.910 0.000 11 3 no 0.000 0 0
1 27 GLY QA 70 no 100.0 100.0 0.634 0.634 0.000 10 3 no 0.002 0 0
1 28 GLN QB 49 no 100.0 100.0 1.260 1.260 0.000 15 4 no 0.000 0 0
1 28 GLN QE 144 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 28 GLN QG 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 PHE QB 35 no 100.0 100.0 3.813 3.813 0.000 20 12 no 0.002 0 0
1 30 GLU QB 89 no 100.0 100.0 1.216 1.216 0.000 7 4 no 0.000 0 0
1 30 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 32 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.006 0 0
1 32 LEU QD 19 no 100.0 100.0 4.853 4.853 0.000 26 11 no 0.001 0 0
1 33 LEU QB 40 no 100.0 100.0 4.553 4.553 0.000 17 6 no 0.002 0 0
1 33 LEU QD 7 no 100.0 100.0 15.934 15.934 0.000 43 13 no 0.009 0 0
1 34 ARG QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 35 LEU QB 64 no 100.0 100.0 0.803 0.803 0.000 11 5 no 0.000 0 0
1 35 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 36 LYS QB 42 no 100.0 100.0 1.782 1.782 0.000 17 10 no 0.000 0 0
1 36 LYS QD 74 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.008 0 0
1 36 LYS QE 104 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.010 0 0
1 36 LYS QG 123 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 38 LYS QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 SER QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QB 57 no 100.0 100.0 2.116 2.116 0.000 13 5 no 0.000 0 0
1 40 LEU QD 8 no 100.0 100.0 25.163 25.164 0.000 40 13 no 0.026 0 0
1 41 LEU QB 27 no 100.0 100.0 2.819 2.819 0.000 23 12 no 0.000 0 0
1 41 LEU QD 1 no 100.0 100.0 29.066 29.066 0.000 55 23 no 0.012 0 0
1 42 VAL QG 4 no 100.0 100.0 37.628 37.628 0.000 46 19 no 0.001 0 0
1 43 VAL QG 13 no 100.0 100.0 38.528 38.528 0.000 36 5 no 0.007 0 0
1 44 HIS QB 47 no 100.0 100.0 1.590 1.590 0.000 15 1 no 0.000 0 0
1 45 PHE QB 31 no 100.0 100.0 3.100 3.100 0.000 20 2 no 0.014 0 0
1 48 PRO QB 118 no 100.0 100.0 2.797 2.797 0.000 4 0 no 0.010 0 0
1 48 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 PRO QG 68 no 100.0 100.0 1.807 1.807 0.000 10 0 no 0.001 0 0
1 49 TRP QB 125 no 100.0 100.0 0.229 0.229 0.000 3 0 no 0.000 0 0
1 51 PRO QD 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 PRO QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLN QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 52 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.007 0 0
1 53 CYS QB 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 55 GLN QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 55 GLN QE 124 no 100.0 100.0 2.167 2.168 0.001 3 0 no 0.085 0 0
1 55 GLN QG 81 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.117 0 0
1 56 MET QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 MET QG 28 no 100.0 100.0 1.337 1.337 0.000 22 5 no 0.013 0 0
1 57 ASN QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 58 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 GLU QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 VAL QG 21 no 100.0 100.0 8.235 8.235 0.000 24 4 no 0.006 0 0
1 60 MET QB 52 no 100.0 100.0 2.121 2.121 0.000 14 2 no 0.008 0 0
1 60 MET QG 30 no 100.0 100.0 1.074 1.074 0.000 21 7 no 0.003 0 0
1 62 GLU QB 106 no 100.0 100.0 2.132 2.132 0.000 5 0 no 0.013 0 0
1 62 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 LEU QB 37 no 100.0 100.0 3.256 3.256 0.000 18 4 no 0.000 0 0
1 63 LEU QD 15 no 100.0 100.0 19.984 19.984 0.000 35 11 no 0.000 0 0
1 65 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 GLU QB 56 no 100.0 100.0 1.405 1.405 0.000 13 3 no 0.004 0 0
1 66 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.004 0 0
1 67 LEU QB 41 no 100.0 100.0 2.970 2.970 0.000 17 8 no 0.000 0 0
1 67 LEU QD 18 no 100.0 100.0 12.937 12.937 0.000 26 11 no 0.009 0 0
1 68 PRO QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 PRO QD 78 no 100.0 100.0 0.433 0.433 0.000 9 2 no 0.009 0 0
1 68 PRO QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 69 GLN QB 143 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 69 GLN QE 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLN QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 VAL QG 3 no 100.0 100.0 29.366 29.366 0.000 46 17 no 0.006 0 0
1 71 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.008 0 0
1 72 PHE QB 33 no 100.0 100.0 1.682 1.682 0.000 20 5 no 0.010 0 0
1 73 VAL QG 22 no 100.0 100.0 20.779 20.779 0.000 24 5 no 0.009 0 0
1 74 LYS QD 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 74 LYS QE 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 LEU QD 9 no 100.0 100.0 19.996 19.996 0.000 38 9 no 0.008 0 0
1 76 GLU QB 53 no 100.0 100.0 0.961 0.961 0.000 14 5 no 0.029 0 0
1 78 GLU QB 105 no 100.0 100.0 0.306 0.306 0.000 5 0 no 0.000 0 0
1 78 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 79 GLY QA 79 no 100.0 100.0 0.139 0.139 0.000 9 6 no 0.000 0 0
1 80 VAL QG 11 no 100.0 100.0 30.143 30.143 0.000 38 17 no 0.008 0 0
1 81 PRO QB 126 no 100.0 100.0 0.882 0.882 0.000 3 1 no 0.000 0 0
1 81 PRO QD 63 no 100.0 100.0 1.026 1.026 0.000 11 4 no 0.000 0 0
1 83 VAL QG 14 no 100.0 100.0 24.574 24.574 0.000 35 5 no 0.002 0 0
1 84 SER QB 43 no 100.0 100.0 5.308 5.308 0.000 16 3 no 0.002 0 0
1 85 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 85 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.011 0 0
1 86 LYS QD 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 87 TYR QB 34 no 100.0 100.0 1.448 1.448 0.000 20 7 no 0.021 0 0
1 88 GLU QG 92 no 100.0 100.0 0.838 0.838 0.000 6 0 no 0.000 0 0
1 89 ILE QG 24 no 100.0 100.0 1.509 1.509 0.000 23 5 no 0.010 0 0
1 92 VAL QG 12 no 100.0 100.0 10.550 10.550 0.000 36 3 no 0.013 0 0
1 93 PRO QB 51 no 100.0 100.0 2.307 2.307 0.000 14 2 no 0.010 0 0
1 93 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 93 PRO QG 44 no 100.0 100.0 4.097 4.097 0.000 16 4 no 0.008 0 0
1 95 PHE QB 23 no 100.0 100.0 3.582 3.582 0.000 24 10 no 0.004 0 0
1 96 LEU QB 20 no 100.0 100.0 1.943 1.943 0.000 25 5 no 0.002 0 0
1 96 LEU QD 2 no 100.0 100.0 29.216 29.216 0.001 46 13 no 0.076 0 0
1 97 PHE QB 25 no 100.0 100.0 3.007 3.007 0.000 23 10 no 0.005 0 0
1 98 PHE QB 39 no 100.0 100.0 2.880 2.880 0.000 18 10 no 0.002 0 0
1 99 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 99 LYS QE 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0
1 100 ASN QB 60 no 100.0 100.0 0.733 0.733 0.000 11 0 no 0.010 0 0
1 101 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 GLN QB 88 no 100.0 100.0 1.010 1.010 0.000 7 0 no 0.003 0 0
1 103 LYS QB 50 no 100.0 100.0 1.491 1.491 0.000 14 1 no 0.018 0 0
1 103 LYS QD 85 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 103 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.002 0 0
1 104 ILE QG 17 no 100.0 100.0 2.130 2.130 0.000 27 10 no 0.002 0 0
1 105 ASP QB 29 no 100.0 100.0 1.713 1.713 0.000 21 6 no 0.036 0 0
1 106 ARG QD 83 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.125 0 0
1 106 ARG QG 65 no 100.0 99.9 0.805 0.806 0.001 10 0 no 0.092 0 0
1 107 LEU QB 26 no 100.0 100.0 0.834 0.834 0.000 23 12 no 0.004 0 0
1 107 LEU QD 6 no 100.0 100.0 20.410 20.410 0.000 46 22 no 0.012 0 0
1 109 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 HIS QB 55 no 100.0 0.0 0.000 0.000 0.000 14 12 no 0.000 0 0
1 113 PRO QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 PRO QD 76 no 100.0 100.0 2.492 2.492 0.000 9 0 no 0.032 0 0
1 113 PRO QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 GLU QB 54 no 100.0 100.0 0.751 0.751 0.000 14 8 no 0.012 0 0
1 114 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.011 0 0
1 115 LEU QB 38 no 100.0 100.0 4.015 4.015 0.000 18 6 no 0.007 0 0
1 115 LEU QD 5 no 100.0 100.0 31.363 31.363 0.000 46 21 no 0.000 0 0
1 117 LYS QB 87 no 100.0 100.0 0.505 0.505 0.000 7 0 no 0.004 0 0
1 117 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 118 LYS QB 48 no 100.0 100.0 3.253 3.253 0.000 15 4 no 0.000 0 0
1 118 LYS QD 45 no 100.0 100.0 3.050 3.050 0.000 16 6 no 0.002 0 0
1 118 LYS QE 101 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.003 0 0
1 118 LYS QG 46 no 100.0 100.0 3.182 3.182 0.000 15 0 no 0.009 0 0
1 119 VAL QG 16 no 100.0 100.0 26.866 26.866 0.000 35 15 no 0.007 0 0
1 120 GLN QB 77 no 100.0 100.0 2.790 2.790 0.000 9 1 no 0.010 0 0
1 120 GLN QE 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 GLN QG 36 no 100.0 100.0 0.592 0.592 0.000 18 4 no 0.007 0 0
1 121 ARG QB 61 no 100.0 100.0 1.680 1.680 0.000 11 2 no 0.000 0 0
1 121 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 121 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 122 HIS QB 32 no 100.0 100.0 3.205 3.205 0.000 20 5 no 0.006 0 0
1 126 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
stop_
save_
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