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 |
|
|
608308 |
5lkn   |
34026 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5lkn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 142
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.1
_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 0.024
_Stereo_assign_list.Total_e_high_states 769.277
_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 MET QB 139 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 2 GLN QG 111 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.002 0 0
1 3 PRO QB 136 no 100.0 100.0 0.130 0.130 0.000 2 0 no 0.002 0 0
1 3 PRO QD 65 no 65.0 100.0 0.099 0.099 0.000 9 4 no 0.010 0 0
1 3 PRO QG 135 no 100.0 100.0 0.525 0.525 0.000 2 0 no 0.003 0 0
1 4 VAL QG 73 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 5 ARG QB 109 no 90.0 100.0 0.020 0.020 0.000 4 2 no 0.000 0 0
1 5 ARG QD 72 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 5 ARG QG 61 no 100.0 100.0 0.309 0.309 0.000 9 3 no 0.018 0 0
1 6 GLU QG 138 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 7 PRO QB 26 no 100.0 100.0 1.746 1.746 0.000 14 2 no 0.007 0 0
1 7 PRO QD 32 no 85.0 84.9 0.022 0.025 0.004 13 3 no 0.013 0 0
1 7 PRO QG 115 no 100.0 100.0 1.598 1.598 0.000 3 0 no 0.000 0 0
1 8 SER QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QB 41 no 100.0 100.0 2.193 2.193 0.000 12 6 no 0.003 0 0
1 10 PRO QD 37 no 100.0 100.0 0.252 0.252 0.000 12 0 no 0.002 0 0
1 10 PRO QG 60 no 100.0 100.0 1.003 1.003 0.000 9 3 no 0.000 0 0
1 11 LYS QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QD 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QE 86 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.003 0 0
1 11 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LEU QB 94 no 100.0 100.0 0.892 0.892 0.000 5 2 no 0.000 0 0
1 12 LEU QD 16 no 100.0 100.0 4.655 4.655 0.000 18 8 no 0.016 0 0
1 13 GLU QB 67 no 100.0 100.0 1.799 1.799 0.000 9 5 no 0.003 0 0
1 14 GLY QA 50 no 100.0 100.0 0.503 0.503 0.000 10 4 no 0.003 0 0
1 15 GLN QB 64 no 100.0 100.0 0.485 0.485 0.000 9 4 no 0.005 0 0
1 15 GLN QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 GLU QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 20 GLY QA 107 no 100.0 100.0 0.555 0.555 0.000 4 1 no 0.002 0 0
1 21 ASN QB 57 no 100.0 100.0 0.133 0.133 0.000 9 1 no 0.000 0 0
1 21 ASN QD 12 no 100.0 0.0 0.000 0.000 0.000 19 3 no 0.010 0 0
1 22 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 23 ILE QG 29 no 100.0 100.0 1.011 1.011 0.000 14 4 no 0.005 0 0
1 24 LYS QB 76 no 100.0 100.0 1.402 1.402 0.000 7 3 no 0.000 0 0
1 24 LYS QD 66 no 100.0 100.0 1.725 1.725 0.000 9 5 no 0.005 0 0
1 25 VAL QG 2 no 100.0 100.0 18.678 18.678 0.000 33 14 no 0.012 0 0
1 26 ASN QB 59 no 100.0 100.0 1.147 1.147 0.000 9 3 no 0.000 0 0
1 26 ASN QD 15 yes 100.0 100.0 3.333 3.333 0.000 18 8 no 0.016 0 0
1 27 LEU QB 22 no 100.0 100.0 1.394 1.394 0.000 15 5 no 0.009 0 0
1 27 LEU QD 1 no 100.0 100.0 8.913 8.914 0.001 39 19 no 0.123 0 0
1 28 ILE QG 85 no 100.0 100.0 0.781 0.781 0.000 6 2 no 0.007 0 0
1 29 LYS QB 142 no 75.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 29 LYS QE 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 30 GLN QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLN QE 25 yes 100.0 100.0 3.703 3.703 0.000 14 2 no 0.008 0 0
1 30 GLN QG 104 no 100.0 100.0 1.146 1.146 0.000 4 0 no 0.000 0 0
1 32 ASP QB 70 no 85.0 99.0 0.587 0.593 0.006 8 0 no 0.335 0 0
1 33 GLY QA 63 no 95.0 100.0 1.048 1.048 0.000 9 4 no 0.054 0 0
1 34 GLY QA 106 no 25.0 100.0 0.038 0.038 0.000 4 1 no 0.000 0 0
1 36 PRO QB 114 no 45.0 100.0 0.332 0.332 0.000 3 0 no 0.000 0 0
1 36 PRO QG 141 no 90.0 100.0 0.023 0.023 0.000 1 0 no 0.000 0 0
1 37 ILE QG 58 no 100.0 100.0 2.092 2.092 0.000 9 2 no 0.007 0 0
1 38 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ARG QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 HIS QB 91 no 100.0 100.0 0.167 0.167 0.000 5 0 no 0.000 0 0
1 40 TYR QB 40 no 100.0 100.0 0.061 0.061 0.000 12 6 no 0.000 0 0
1 40 TYR QD 8 no 100.0 100.0 69.546 69.546 0.000 22 11 no 0.015 0 0
1 40 TYR QE 19 no 100.0 100.0 49.335 49.335 0.000 17 7 no 0.011 0 0
1 41 LEU QB 34 no 100.0 100.0 0.712 0.712 0.000 13 7 no 0.002 0 0
1 42 VAL QG 18 no 100.0 100.0 22.521 22.521 0.000 17 4 no 0.011 0 0
1 43 ARG QB 82 no 100.0 100.0 2.719 2.719 0.000 6 1 no 0.003 0 0
1 43 ARG QG 92 no 35.0 100.0 0.005 0.005 0.000 5 1 no 0.001 0 0
1 44 TYR QB 13 no 100.0 100.0 3.059 3.059 0.000 18 7 no 0.003 0 0
1 44 TYR QD 5 no 100.0 100.0 64.755 64.755 0.000 27 17 no 0.000 0 0
1 44 TYR QE 35 no 100.0 100.0 38.865 38.865 0.000 13 8 no 0.004 0 0
1 45 ARG QB 36 no 100.0 100.0 0.546 0.546 0.000 12 0 no 0.007 0 0
1 45 ARG QD 90 no 95.0 100.0 0.597 0.597 0.000 5 0 no 0.003 0 0
1 45 ARG QG 101 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 47 LEU QB 89 no 75.0 100.0 0.164 0.164 0.000 5 0 no 0.000 0 0
1 49 SER QB 77 no 100.0 100.0 0.185 0.185 0.000 6 0 no 0.005 0 0
1 50 GLU QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 TRP QB 69 no 90.0 100.0 0.018 0.018 0.000 8 0 no 0.000 0 0
1 52 LYS QB 45 no 100.0 100.0 0.575 0.575 0.000 11 4 no 0.004 0 0
1 53 PRO QB 125 no 100.0 100.0 0.393 0.393 0.000 2 0 no 0.000 0 0
1 53 PRO QD 84 no 100.0 100.0 1.958 1.958 0.000 6 2 no 0.004 0 0
1 54 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
1 55 ILE QG 46 no 100.0 100.0 0.531 0.531 0.000 11 5 no 0.002 0 0
1 56 ARG QB 75 no 100.0 100.0 0.193 0.193 0.000 7 2 no 0.000 0 0
1 56 ARG QD 137 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 56 ARG QG 110 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.040 0 0
1 57 LEU QB 47 no 100.0 100.0 1.775 1.775 0.000 11 7 no 0.004 0 0
1 57 LEU QD 88 no 100.0 0.0 0.000 0.001 0.001 6 6 no 0.040 0 0
1 58 PRO QB 113 no 100.0 100.0 0.763 0.763 0.000 3 0 no 0.011 0 0
1 58 PRO QD 93 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 58 PRO QG 124 no 15.0 99.9 0.023 0.023 0.000 2 0 no 0.009 0 0
1 63 HIS QB 42 no 100.0 100.0 1.328 1.328 0.000 11 2 no 0.002 0 0
1 64 VAL QG 11 no 100.0 100.0 6.976 6.976 0.000 20 9 no 0.009 0 0
1 65 MET QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 MET QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LEU QB 17 no 100.0 100.0 0.310 0.310 0.000 18 11 no 0.001 0 0
1 66 LEU QD 4 no 100.0 100.0 18.026 18.026 0.000 29 13 no 0.008 0 0
1 67 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LEU QB 51 no 100.0 100.0 0.000 0.000 0.000 10 7 no 0.010 0 0
1 69 LEU QD 3 no 100.0 100.0 15.136 15.136 0.000 30 11 no 0.006 0 0
1 70 ASP QB 56 no 100.0 100.0 0.545 0.545 0.000 9 1 no 0.002 0 0
1 71 TRP QB 55 no 100.0 100.0 0.016 0.016 0.000 9 1 no 0.002 0 0
1 72 ASN QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLU QB 112 no 25.0 99.9 0.003 0.003 0.000 3 0 no 0.009 0 0
1 75 TYR QB 43 no 100.0 100.0 0.182 0.182 0.000 11 3 no 0.000 0 0
1 75 TYR QD 20 no 100.0 100.0 50.100 50.100 0.000 16 6 no 0.001 0 0
1 75 TYR QE 31 no 100.0 100.0 83.335 83.335 0.000 14 7 no 0.003 0 0
1 76 GLU QB 49 no 100.0 100.0 3.072 3.072 0.000 10 4 no 0.003 0 0
1 76 GLU QG 28 no 100.0 100.0 2.088 2.088 0.000 14 4 no 0.002 0 0
1 77 VAL QG 6 no 100.0 100.0 4.038 4.038 0.000 25 13 no 0.002 0 0
1 78 TYR QB 119 no 100.0 100.0 0.062 0.062 0.000 3 3 no 0.000 0 0
1 78 TYR QD 9 no 100.0 100.0 90.048 90.048 0.000 21 7 no 0.006 0 0
1 78 TYR QE 39 no 100.0 100.0 50.287 50.287 0.000 12 5 no 0.008 0 0
1 79 VAL QG 7 no 100.0 100.0 16.462 16.462 0.000 24 15 no 0.014 0 0
1 80 VAL QG 14 no 100.0 100.0 11.774 11.775 0.000 18 8 no 0.015 0 0
1 82 GLU QB 118 no 10.0 98.3 0.000 0.000 0.000 3 1 no 0.002 0 0
1 82 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ASN QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 ASN QD 54 yes 100.0 100.0 1.455 1.455 0.000 9 1 no 0.003 0 0
1 85 GLN QB 117 no 100.0 97.4 0.419 0.431 0.011 3 1 no 0.299 0 0
1 85 GLN QE 33 no 100.0 99.9 0.016 0.016 0.000 13 5 no 0.299 0 0
1 85 GLN QG 83 no 90.0 100.0 1.042 1.042 0.000 6 2 no 0.009 0 0
1 86 GLY QA 48 no 100.0 100.0 1.750 1.750 0.000 10 4 no 0.012 0 0
1 87 LYS QB 62 no 100.0 100.0 1.659 1.659 0.000 9 4 no 0.006 0 0
1 87 LYS QD 116 no 10.0 100.0 0.001 0.001 0.000 3 1 no 0.000 0 0
1 87 LYS QE 44 no 100.0 100.0 1.042 1.042 0.000 11 4 no 0.008 0 0
1 87 LYS QG 71 no 100.0 100.0 1.897 1.897 0.000 8 2 no 0.004 0 0
1 88 SER QB 38 no 100.0 100.0 1.789 1.789 0.000 12 2 no 0.007 0 0
1 89 LYS QB 27 no 100.0 100.0 0.779 0.779 0.000 14 3 no 0.013 0 0
1 89 LYS QD 108 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.004 0 0
1 89 LYS QE 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 89 LYS QG 81 no 100.0 100.0 0.280 0.280 0.000 6 1 no 0.005 0 0
1 92 HIS QB 30 no 100.0 100.0 2.820 2.820 0.000 14 7 no 0.002 0 0
1 93 PHE QB 23 no 100.0 100.0 2.343 2.343 0.000 15 8 no 0.006 0 0
1 93 PHE QD 24 no 100.0 100.0 42.708 42.708 0.000 15 10 no 0.003 0 0
1 93 PHE QE 21 no 100.0 100.0 24.504 24.504 0.000 16 10 no 0.003 0 0
1 94 VAL QG 10 no 100.0 100.0 5.371 5.371 0.000 20 3 no 0.006 0 0
1 95 PHE QB 74 no 100.0 100.0 0.000 0.000 0.000 7 2 no 0.001 0 0
1 95 PHE QD 140 no 100.0 100.0 1.126 1.126 0.000 1 0 no 0.001 0 0
1 95 PHE QE 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ARG QB 53 no 90.0 100.0 0.424 0.424 0.000 9 1 no 0.003 0 0
1 96 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 ARG QG 52 no 100.0 100.0 0.286 0.286 0.000 9 0 no 0.016 0 0
1 98 HIS QB 68 no 40.0 100.0 0.015 0.015 0.000 8 0 no 0.000 0 0
1 99 HIS QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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