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 |
|
|
542477 |
2lsj   |
18433 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lsj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 136
_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 0.304
_Stereo_assign_list.Total_e_high_states 178.924
_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 25 PRO QB 33 no 100.0 100.0 0.921 0.921 0.000 20 5 no 0.007 0 0
1 25 PRO QD 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 PRO QG 58 no 100.0 100.0 0.974 0.974 0.000 16 4 no 0.005 0 0
1 26 ASN QB 87 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.003 0 0
1 26 ASN QD 76 no 100.0 100.0 0.912 0.912 0.000 12 1 no 0.013 0 0
1 27 LEU QB 118 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 27 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 28 8 no 0.014 0 0
1 29 GLY QA 50 no 100.0 100.0 1.243 1.243 0.000 17 3 no 0.000 0 0
1 31 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 32 GLU QB 63 no 100.0 100.0 1.672 1.672 0.000 15 2 no 0.000 0 0
1 32 GLU QG 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 PHE QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 35 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 18 2 no 0.021 0 0
1 36 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.000 0 0
1 37 LYS QB 39 no 100.0 100.0 1.181 1.181 0.000 19 6 no 0.036 0 0
1 37 LYS QD 38 no 100.0 100.0 2.744 2.744 0.000 19 4 no 0.016 0 0
1 37 LYS QE 11 no 100.0 100.0 2.873 2.874 0.001 25 4 no 0.036 0 0
1 37 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 39 LEU QB 19 no 100.0 100.0 0.524 0.524 0.000 23 4 no 0.008 0 0
1 39 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.048 0 0
1 40 LEU QB 28 no 100.0 100.0 1.215 1.215 0.000 21 5 no 0.000 0 0
1 40 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 32 10 no 0.011 0 0
1 41 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 41 LYS QD 73 no 100.0 100.0 1.823 1.823 0.000 14 8 no 0.009 0 0
1 42 GLU QG 41 no 100.0 100.0 2.289 2.289 0.000 18 0 no 0.016 0 0
1 43 TRP QB 98 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 44 ILE QG 69 no 100.0 100.0 2.855 2.855 0.000 14 1 no 0.000 0 0
1 47 ILE QG 67 no 100.0 100.0 1.561 1.561 0.000 14 0 no 0.044 0 0
1 49 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 50 PRO QD 46 no 100.0 100.0 2.563 2.563 0.000 18 4 no 0.010 0 0
1 50 PRO QG 97 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 51 MET QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 51 MET QG 114 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 53 GLU QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 55 ILE QG 54 no 100.0 100.0 1.580 1.580 0.000 16 0 no 0.000 0 0
1 56 LEU QB 45 no 100.0 100.0 1.472 1.472 0.000 18 4 no 0.007 0 0
1 56 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.018 0 0
1 57 GLN QB 113 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 57 GLN QG 95 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 58 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.005 0 0
1 59 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.005 0 0
1 60 ARG QB 90 no 100.0 100.0 1.856 1.856 0.000 9 1 no 0.000 0 0
1 60 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0
1 61 TYR QB 62 no 100.0 100.0 2.567 2.567 0.000 15 1 no 0.010 0 0
1 62 CYS QB 27 no 100.0 100.0 1.068 1.068 0.000 21 4 no 0.000 0 0
1 64 ASP QB 12 no 100.0 100.0 1.252 1.252 0.000 25 9 no 0.007 0 0
1 65 LEU QB 36 no 100.0 90.0 0.332 0.369 0.037 20 6 no 0.229 0 0
1 65 LEU QD 6 no 5.0 0.0 0.000 0.010 0.010 30 12 no 0.160 0 0
1 66 ILE QG 18 no 100.0 99.4 1.806 1.816 0.010 23 4 no 0.129 0 0
1 67 GLU QB 131 no 100.0 100.0 2.155 2.155 0.000 3 0 no 0.000 0 0
1 67 GLU QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 GLU QB 61 no 100.0 100.0 2.048 2.048 0.000 15 1 no 0.010 0 0
1 69 LYS QB 80 no 100.0 99.9 2.534 2.535 0.001 11 6 no 0.091 0 0
1 69 LYS QD 86 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.091 0 0
1 69 LYS QE 89 no 100.0 0.0 0.000 0.002 0.002 10 6 no 0.087 0 0
1 69 LYS QG 116 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.087 0 0
1 70 ASP QB 93 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.035 0 0
1 71 LEU QB 77 no 100.0 100.0 0.933 0.933 0.000 12 4 no 0.000 0 0
1 71 LEU QD 16 no 100.0 0.0 0.000 0.001 0.001 24 10 no 0.045 0 0
1 72 GLU QB 112 no 100.0 100.0 0.610 0.610 0.000 6 0 no 0.009 0 0
1 72 GLU QG 111 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.109 0 0
1 73 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 73 LYS QD 115 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.082 0 0
1 73 LYS QE 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 74 LEU QB 35 no 100.0 100.0 1.259 1.260 0.000 20 6 no 0.042 0 0
1 74 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 76 LEU QB 32 no 100.0 99.9 0.915 0.916 0.001 20 5 no 0.044 0 0
1 76 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.018 0 0
1 77 VAL QG 2 no 100.0 100.0 30.031 30.031 0.000 46 3 no 0.029 0 0
1 78 ILE QG 60 no 100.0 99.8 2.537 2.541 0.004 15 0 no 0.088 0 0
1 79 LYS QB 82 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.158 0 0
1 79 LYS QG 56 no 100.0 100.0 0.765 0.765 0.000 16 1 no 0.012 0 0
1 80 TYR QB 51 no 100.0 100.0 1.054 1.054 0.000 17 5 no 0.010 0 0
1 81 MET QB 17 no 100.0 100.0 2.389 2.389 0.000 23 2 no 0.015 0 0
1 81 MET QG 4 no 100.0 99.9 4.914 4.917 0.003 31 7 no 0.098 0 0
1 82 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 83 ARG QG 34 no 100.0 100.0 2.380 2.380 0.000 20 6 no 0.021 0 0
1 84 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 84 LEU QD 1 no 100.0 100.0 23.492 23.492 0.000 62 18 no 0.030 0 0
1 85 MET QB 8 no 100.0 100.0 6.770 6.771 0.000 27 9 no 0.022 0 0
1 85 MET QG 24 no 100.0 100.0 0.863 0.863 0.000 22 7 no 0.013 0 0
1 86 GLN QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLN QE 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 87 GLN QB 108 no 100.0 100.0 0.876 0.876 0.000 6 0 no 0.042 0 0
1 87 GLN QE 102 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 89 VAL QG 55 no 100.0 98.7 2.213 2.241 0.028 16 1 no 0.175 0 0
1 90 GLU QB 68 no 100.0 100.0 2.551 2.552 0.000 14 1 no 0.043 0 0
1 92 VAL QG 107 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 TRP QB 29 no 100.0 100.0 3.123 3.123 0.000 21 6 no 0.000 0 0
1 94 ASN QD 99 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.011 0 0
1 95 MET QG 59 no 100.0 100.0 0.845 0.845 0.000 15 0 no 0.014 0 0
1 97 PHE QB 47 no 100.0 100.0 0.609 0.610 0.000 18 5 no 0.022 0 0
1 98 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 99 PHE QB 74 no 100.0 100.0 1.757 1.757 0.000 13 0 no 0.000 0 0
1 100 ILE QG 66 no 100.0 100.0 2.132 2.132 0.000 14 0 no 0.000 0 0
1 101 LEU QB 23 no 100.0 100.0 3.095 3.095 0.000 22 7 no 0.030 0 0
1 101 LEU QD 5 no 100.0 0.0 0.000 0.007 0.007 30 8 no 0.094 0 0
1 102 ASP QB 79 no 100.0 100.0 0.670 0.670 0.000 11 2 no 0.000 0 0
1 103 ASN QB 26 no 100.0 100.0 2.442 2.442 0.000 21 4 no 0.005 0 0
1 103 ASN QD 13 no 100.0 100.0 2.488 2.488 0.000 24 6 no 0.000 0 0
1 104 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.034 0 0
1 105 GLN QB 9 no 100.0 100.0 7.628 7.630 0.002 26 8 no 0.060 0 0
1 105 GLN QE 20 no 100.0 100.0 0.770 0.770 0.000 23 6 no 0.010 0 0
1 105 GLN QG 14 no 100.0 99.8 3.387 3.394 0.007 24 8 no 0.112 0 0
1 106 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 107 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 108 LEU QB 92 no 100.0 0.0 0.000 0.169 0.169 8 0 no 0.415 0 0
1 108 LEU QD 48 no 100.0 0.0 0.000 0.006 0.006 18 6 no 0.083 0 0
1 109 GLN QB 85 no 100.0 100.0 1.401 1.401 0.000 10 2 no 0.000 0 0
1 109 GLN QE 52 no 100.0 100.0 0.933 0.933 0.000 17 9 no 0.000 0 0
1 109 GLN QG 57 no 100.0 100.0 1.237 1.237 0.000 16 4 no 0.000 0 0
1 110 GLN QB 91 no 100.0 100.0 2.606 2.606 0.000 9 2 no 0.000 0 0
1 110 GLN QE 64 no 100.0 100.0 2.737 2.737 0.000 15 4 no 0.007 0 0
1 110 GLN QG 75 no 100.0 100.0 1.799 1.799 0.000 12 0 no 0.000 0 0
1 112 TYR QB 70 no 100.0 100.0 0.977 0.977 0.000 14 2 no 0.031 0 0
1 113 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 SER QB 130 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.039 0 0
1 116 LEU QD 40 no 100.0 0.0 0.000 0.001 0.001 18 0 no 0.081 0 0
1 117 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 118 VAL QG 10 no 100.0 100.0 4.813 4.814 0.001 25 0 no 0.071 0 0
2 7 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 7 LYS QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
2 8 SER QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
2 9 PHE QB 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 10 PHE QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
2 12 LYS QB 65 no 100.0 100.0 1.120 1.120 0.000 14 0 no 0.000 0 0
2 12 LYS QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
2 13 LYS QB 100 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 13 LYS QE 88 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 14 ARG QB 44 no 100.0 100.0 1.446 1.446 0.000 18 3 no 0.045 0 0
2 14 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.042 0 0
2 14 ARG QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 16 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 17 ARG QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 18 ILE QG 81 no 100.0 100.0 2.034 2.034 0.000 10 0 no 0.032 0 0
stop_
save_
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