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 |
|
|
416289 |
2diz   |
11107 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2diz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 137
_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 0.025
_Stereo_assign_list.Total_e_high_states 526.771
_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 9 VAL QG 9 no 100.0 100.0 35.171 35.171 0.000 37 11 no 0.023 0 0
1 10 LEU QB 34 no 100.0 96.5 0.394 0.409 0.014 20 4 no 0.181 0 0
1 10 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.058 0 0
1 12 LEU QB 40 no 100.0 100.0 1.733 1.733 0.000 18 4 no 0.000 0 0
1 12 LEU QD 8 no 100.0 100.0 11.779 11.779 0.000 38 8 no 0.008 0 0
1 14 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.040 0 0
1 15 ASN QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 16 ASN QB 49 no 100.0 100.0 2.648 2.648 0.000 14 1 no 0.043 0 0
1 16 ASN QD 100 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 19 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 23 GLU QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 23 GLU QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 24 GLY QA 87 no 100.0 100.0 0.703 0.703 0.000 7 1 no 0.000 0 0
1 25 ILE QG 28 no 100.0 100.0 2.289 2.289 0.000 21 5 no 0.010 0 0
1 27 PHE QB 37 no 100.0 100.0 2.685 2.685 0.000 19 7 no 0.005 0 0
1 27 PHE QD 80 no 100.0 100.0 28.898 28.898 0.000 8 3 no 0.000 0 0
1 28 ILE QG 32 no 100.0 100.0 2.881 2.881 0.000 20 0 no 0.020 0 0
1 29 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.031 0 0
1 29 LYS QD 101 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.010 0 0
1 29 LYS QE 67 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.031 0 0
1 30 PHE QB 29 no 100.0 100.0 2.873 2.873 0.000 21 6 no 0.018 0 0
1 31 TYR QB 60 no 100.0 100.0 1.966 1.966 0.000 12 2 no 0.005 0 0
1 33 PRO QB 117 no 100.0 100.0 1.481 1.481 0.000 3 0 no 0.014 0 0
1 33 PRO QD 27 no 100.0 100.0 0.603 0.603 0.000 21 1 no 0.008 0 0
1 33 PRO QG 71 no 100.0 100.0 0.559 0.559 0.000 9 0 no 0.033 0 0
1 34 TRP QB 102 no 100.0 100.0 0.271 0.271 0.000 5 0 no 0.000 0 0
1 35 CYS QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 GLY QA 62 no 100.0 100.0 2.070 2.070 0.000 10 0 no 0.012 0 0
1 38 CYS QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 41 LEU QD 3 no 100.0 100.0 13.277 13.277 0.000 48 22 no 0.003 0 0
1 43 PRO QB 111 no 100.0 100.0 1.541 1.541 0.000 4 0 no 0.000 0 0
1 43 PRO QD 76 no 100.0 100.0 1.506 1.506 0.000 8 0 no 0.000 0 0
1 45 TRP QB 17 no 100.0 100.0 5.471 5.471 0.000 28 9 no 0.038 0 0
1 46 GLU QB 56 no 100.0 100.0 3.106 3.106 0.000 13 1 no 0.023 0 0
1 46 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.019 0 0
1 47 GLU QB 42 no 100.0 100.0 1.974 1.974 0.000 17 4 no 0.002 0 0
1 47 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 48 LEU QB 44 no 100.0 100.0 0.699 0.699 0.000 17 6 no 0.003 0 0
1 48 LEU QD 6 no 100.0 100.0 27.509 27.509 0.000 43 18 no 0.010 0 0
1 49 SER QB 19 no 100.0 100.0 2.274 2.274 0.000 26 7 no 0.012 0 0
1 50 LYS QB 61 no 100.0 100.0 1.156 1.156 0.000 12 3 no 0.009 0 0
1 50 LYS QD 137 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 50 LYS QG 47 no 100.0 100.0 1.509 1.509 0.000 15 1 no 0.000 0 0
1 51 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 LYS QD 99 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 51 LYS QE 79 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 51 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 GLU QB 86 no 100.0 99.2 0.535 0.539 0.004 7 1 no 0.091 0 0
1 52 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 53 PHE QB 22 no 100.0 100.0 3.124 3.124 0.000 24 13 no 0.018 0 0
1 54 PRO QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QD 58 no 100.0 100.0 1.602 1.602 0.000 13 9 no 0.018 0 0
1 54 PRO QG 116 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.014 0 0
1 56 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 56 LEU QD 15 no 100.0 100.0 12.674 12.674 0.000 30 9 no 0.009 0 0
1 59 VAL QG 5 no 100.0 100.0 41.828 41.828 0.000 43 13 no 0.009 0 0
1 60 LYS QB 24 no 100.0 100.0 2.041 2.041 0.000 22 6 no 0.000 0 0
1 60 LYS QD 63 no 100.0 100.0 1.403 1.403 0.000 10 2 no 0.004 0 0
1 60 LYS QE 50 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.001 0 0
1 60 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 61 ILE QG 26 no 100.0 100.0 1.396 1.396 0.000 22 8 no 0.006 0 0
1 63 GLU QB 23 no 100.0 100.0 2.882 2.882 0.000 22 3 no 0.043 0 0
1 63 GLU QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 64 VAL QG 13 no 100.0 100.0 30.084 30.084 0.000 33 6 no 0.009 0 0
1 65 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 66 CYS QB 35 no 100.0 100.0 1.474 1.474 0.000 20 6 no 0.018 0 0
1 69 GLU QB 39 no 100.0 100.0 3.529 3.529 0.000 18 4 no 0.014 0 0
1 69 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 70 ARG QG 108 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.131 0 0
1 71 ASN QB 43 no 100.0 100.0 2.146 2.147 0.001 17 5 no 0.095 0 0
1 71 ASN QD 136 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 72 ILE QG 25 no 100.0 100.0 0.385 0.385 0.000 22 8 no 0.000 0 0
1 73 CYS QB 31 no 100.0 100.0 5.347 5.347 0.000 21 8 no 0.005 0 0
1 75 LYS QB 46 no 100.0 100.0 2.858 2.858 0.000 15 1 no 0.011 0 0
1 75 LYS QD 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 75 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 76 TYR QB 41 no 100.0 100.0 2.558 2.558 0.000 18 5 no 0.014 0 0
1 77 SER QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 VAL QG 4 no 100.0 100.0 22.806 22.806 0.000 44 12 no 0.006 0 0
1 79 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 81 TYR QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 PRO QB 48 no 100.0 100.0 0.689 0.689 0.000 15 7 no 0.010 0 0
1 82 PRO QD 135 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 82 PRO QG 84 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.006 0 0
1 84 LEU QB 20 no 100.0 100.0 2.233 2.233 0.000 24 6 no 0.011 0 0
1 84 LEU QD 2 no 100.0 100.0 33.901 33.901 0.000 54 21 no 0.025 0 0
1 85 LEU QB 38 no 100.0 100.0 3.264 3.264 0.000 18 4 no 0.007 0 0
1 85 LEU QD 12 no 100.0 100.0 29.839 29.839 0.000 35 11 no 0.004 0 0
1 86 LEU QB 21 no 100.0 100.0 1.683 1.683 0.000 24 8 no 0.000 0 0
1 86 LEU QD 1 no 100.0 100.0 37.696 37.696 0.000 55 20 no 0.025 0 0
1 87 PHE QB 18 no 100.0 100.0 5.518 5.518 0.000 27 2 no 0.004 0 0
1 88 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.002 0 0
1 88 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.025 0 0
1 88 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 89 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.022 0 0
1 90 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 LYS QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 92 LYS QB 45 no 100.0 100.0 0.517 0.517 0.000 15 0 no 0.020 0 0
1 92 LYS QG 74 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.111 0 0
1 93 VAL QG 14 no 100.0 100.0 11.394 11.394 0.000 33 15 no 0.004 0 0
1 94 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.001 0 0
1 95 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 95 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 96 HIS QB 65 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 97 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 GLY QA 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLY QA 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 100 ARG QB 115 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 100 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.003 0 0
1 100 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.092 0 0
1 101 ASP QB 59 no 100.0 100.0 0.994 0.994 0.000 12 2 no 0.000 0 0
1 102 LEU QB 52 no 100.0 100.0 1.880 1.880 0.000 14 5 no 0.006 0 0
1 102 LEU QD 11 no 100.0 100.0 27.028 27.028 0.000 36 15 no 0.006 0 0
1 103 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 104 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 105 LEU QB 30 no 100.0 100.0 3.612 3.612 0.000 21 8 no 0.015 0 0
1 105 LEU QD 16 no 100.0 100.0 17.643 17.643 0.000 29 8 no 0.009 0 0
1 106 HIS QB 36 no 100.0 100.0 2.851 2.851 0.000 20 7 no 0.010 0 0
1 107 ARG QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ARG QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 PHE QB 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 109 VAL QG 7 no 100.0 100.0 27.264 27.264 0.000 41 11 no 0.005 0 0
1 110 LEU QB 57 no 100.0 100.0 1.291 1.291 0.000 13 4 no 0.000 0 0
1 110 LEU QD 10 no 100.0 100.0 16.602 16.602 0.000 36 15 no 0.014 0 0
1 112 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 112 GLN QE 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 GLN QG 33 no 100.0 100.0 3.154 3.154 0.000 20 4 no 0.004 0 0
1 114 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 114 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 115 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 GLU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 LEU QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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