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 |
|
|
453280 |
2yrp   |
11148 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yrp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 138
_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 0.010
_Stereo_assign_list.Total_e_high_states 400.780
_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 8 LEU QB 55 no 100.0 100.0 0.617 0.617 0.000 9 7 no 0.012 0 0
1 8 LEU QD 20 no 100.0 100.0 17.984 17.984 0.000 18 9 no 0.016 0 0
1 9 PRO QB 43 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.043 0 0
1 9 PRO QD 29 no 100.0 100.0 1.203 1.203 0.000 15 10 no 0.012 0 0
1 9 PRO QG 24 no 100.0 100.0 1.730 1.730 0.000 16 4 no 0.006 0 0
1 10 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 GLN QE 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 VAL QG 11 no 100.0 100.0 18.786 18.786 0.000 22 6 no 0.002 0 0
1 12 GLU QB 33 no 100.0 100.0 0.613 0.613 0.000 13 3 no 0.005 0 0
1 14 TYR QB 35 no 100.0 100.0 0.756 0.756 0.000 13 6 no 0.000 0 0
1 15 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 16 PRO QB 89 no 100.0 100.0 0.860 0.860 0.000 6 0 no 0.001 0 0
1 16 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.004 0 0
1 16 PRO QG 120 no 100.0 100.0 1.004 1.004 0.000 4 0 no 0.000 0 0
1 17 SER QB 119 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 19 CYS QB 51 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 20 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0
1 21 VAL QG 5 no 100.0 100.0 12.868 12.868 0.000 30 5 no 0.032 0 0
1 22 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 23 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 24 GLY QA 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 25 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 26 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 27 LEU QB 31 no 100.0 100.0 1.160 1.160 0.000 14 8 no 0.007 0 0
1 27 LEU QD 8 no 100.0 100.0 21.737 21.737 0.000 27 12 no 0.006 0 0
1 28 VAL QG 37 no 100.0 100.0 11.914 11.914 0.000 12 0 no 0.001 0 0
1 29 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.013 0 0
1 29 LEU QD 7 no 100.0 100.0 14.788 14.788 0.000 27 10 no 0.000 0 0
1 31 GLY QA 27 no 100.0 100.0 1.131 1.131 0.000 15 3 no 0.005 0 0
1 32 SER QB 122 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 33 ASN QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 ASN QD 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.006 0 0
1 35 LEU QD 23 no 100.0 100.0 15.410 15.410 0.000 17 6 no 0.002 0 0
1 36 PRO QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.003 0 0
1 38 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.009 0 0
1 39 LYS QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 VAL QG 10 no 100.0 100.0 25.009 25.009 0.000 25 7 no 0.002 0 0
1 41 VAL QG 17 no 100.0 100.0 16.923 16.923 0.000 18 2 no 0.002 0 0
1 42 PHE QB 32 no 100.0 100.0 3.471 3.471 0.000 13 1 no 0.017 0 0
1 43 ILE QG 15 no 100.0 100.0 1.401 1.401 0.000 19 4 no 0.000 0 0
1 44 GLU QB 34 no 100.0 100.0 1.849 1.849 0.000 13 6 no 0.000 0 0
1 44 GLU QG 66 no 100.0 100.0 2.602 2.602 0.000 8 2 no 0.002 0 0
1 45 ARG QD 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 50 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 LEU QB 28 no 100.0 100.0 3.021 3.021 0.000 15 4 no 0.022 0 0
1 51 LEU QD 21 no 100.0 100.0 1.003 1.003 0.000 17 4 no 0.011 0 0
1 52 GLN QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLN QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 53 TRP QB 49 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.019 0 0
1 54 GLU QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLU QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 56 GLU QB 112 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.173 0 0
1 56 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 59 VAL QG 6 no 100.0 100.0 29.569 29.569 0.000 29 12 no 0.048 0 0
1 60 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.001 0 0
1 60 ASN QD 75 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.009 0 0
1 61 ARG QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 61 ARG QD 65 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.087 0 0
1 61 ARG QG 111 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.144 0 0
1 62 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 62 LEU QD 100 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 63 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 63 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.014 0 0
1 64 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.006 0 0
1 65 ASN QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ASN QD 138 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.001 0 0
1 67 VAL QG 18 no 100.0 100.0 14.825 14.825 0.000 18 4 no 0.001 0 0
1 69 LEU QB 12 no 100.0 100.0 2.277 2.277 0.000 22 10 no 0.013 0 0
1 69 LEU QD 3 no 100.0 100.0 17.425 17.425 0.000 35 22 no 0.004 0 0
1 71 LEU QB 36 no 100.0 100.0 0.262 0.262 0.000 13 7 no 0.004 0 0
1 71 LEU QD 9 no 100.0 100.0 20.532 20.532 0.000 25 6 no 0.007 0 0
1 73 VAL QG 1 no 100.0 100.0 18.080 18.080 0.000 37 15 no 0.048 0 0
1 74 PRO QB 59 no 100.0 100.0 2.623 2.623 0.000 8 0 no 0.022 0 0
1 74 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 75 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 75 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 76 TYR QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 77 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.012 0 0
1 78 ASN QD 137 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.001 0 0
1 79 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 LYS QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 79 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.050 0 0
1 80 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 80 ARG QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 81 VAL QG 13 no 100.0 100.0 3.653 3.653 0.000 21 6 no 0.014 0 0
1 82 SER QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 84 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 84 PRO QD 52 no 100.0 100.0 2.064 2.064 0.000 10 5 no 0.022 0 0
1 84 PRO QG 76 no 100.0 100.0 0.763 0.763 0.000 7 5 no 0.003 0 0
1 85 VAL QG 22 no 100.0 100.0 9.111 9.111 0.000 17 5 no 0.000 0 0
1 86 GLN QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 86 GLN QE 46 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0
1 86 GLN QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 87 VAL QG 4 no 100.0 100.0 35.461 35.461 0.000 34 8 no 0.001 0 0
1 88 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
1 89 PHE QB 92 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 90 TYR QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 91 VAL QG 2 no 100.0 100.0 21.916 21.916 0.000 35 13 no 0.014 0 0
1 92 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.008 0 0
1 93 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.008 0 0
1 93 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.043 0 0
1 94 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 95 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 97 LYS QB 26 no 100.0 100.0 2.661 2.661 0.000 16 8 no 0.061 0 0
1 97 LYS QD 136 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.016 0 0
1 97 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 98 ARG QB 70 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.106 0 0
1 98 ARG QD 99 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.106 0 0
1 99 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.025 0 0
1 100 PRO QB 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.031 0 0
1 100 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 102 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 102 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.008 0 0
1 102 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.003 0 0
1 103 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 PHE QB 62 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 105 ARG QB 38 no 95.0 100.0 2.177 2.177 0.001 12 2 no 0.101 0 0
1 105 ARG QD 74 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.002 0 0
1 105 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 106 PHE QB 25 no 100.0 100.0 1.488 1.488 0.000 16 6 no 0.017 0 0
1 107 LEU QB 53 no 100.0 100.0 0.568 0.568 0.000 10 6 no 0.012 0 0
1 107 LEU QD 14 no 100.0 100.0 24.353 24.353 0.000 20 12 no 0.018 0 0
1 108 PRO QB 102 no 100.0 100.0 1.214 1.214 0.000 5 0 no 0.000 0 0
1 108 PRO QD 16 no 100.0 100.0 2.950 2.950 0.000 19 12 no 0.010 0 0
1 108 PRO QG 101 no 100.0 100.0 2.190 2.190 0.000 5 0 no 0.000 0 0
1 109 VAL QG 19 no 100.0 100.0 6.772 6.773 0.000 18 5 no 0.048 0 0
1 110 ILE QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 LYS QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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