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 |
|
|
416375 |
2dj3   |
11109 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dj3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 134
_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 0.100
_Stereo_assign_list.Total_e_high_states 597.618
_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 PRO QB 45 no 100.0 100.0 3.575 3.575 0.000 16 7 no 0.008 0 0
1 8 PRO QD 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PRO QG 20 no 100.0 100.0 2.130 2.130 0.000 20 7 no 0.031 0 0
1 9 VAL QG 6 no 100.0 100.0 65.073 65.073 0.000 49 15 no 0.025 0 0
1 11 VAL QG 57 no 0.0 0.0 0.000 0.014 0.014 12 0 no 0.269 0 0
1 12 VAL QG 5 no 100.0 100.0 62.165 62.166 0.000 49 9 no 0.044 0 0
1 13 VAL QG 10 no 100.0 100.0 24.274 24.276 0.001 37 6 no 0.081 0 0
1 14 GLY QA 22 no 100.0 100.0 1.211 1.211 0.000 20 11 no 0.034 0 0
1 17 PHE QB 43 no 100.0 100.0 0.808 0.808 0.000 16 6 no 0.034 0 0
1 18 ASP QB 77 no 100.0 100.0 2.064 2.064 0.000 9 0 no 0.024 0 0
1 20 ILE QG 66 no 100.0 100.0 2.654 2.654 0.000 10 0 no 0.004 0 0
1 21 VAL QG 3 no 100.0 100.0 31.672 31.672 0.000 51 11 no 0.012 0 0
1 22 MET QB 70 no 100.0 100.0 4.390 4.390 0.000 10 2 no 0.022 0 0
1 22 MET QG 38 no 100.0 100.0 2.135 2.135 0.000 17 2 no 0.004 0 0
1 23 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.020 0 0
1 24 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 24 PRO QG 96 no 100.0 100.0 2.367 2.368 0.000 7 2 no 0.061 0 0
1 25 LYS QB 111 no 100.0 100.0 0.582 0.582 0.000 5 2 no 0.000 0 0
1 25 LYS QG 108 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.165 0 0
1 26 LYS QB 55 no 100.0 99.9 1.670 1.671 0.002 13 7 no 0.127 0 0
1 26 LYS QD 79 no 100.0 100.0 2.545 2.545 0.000 9 4 no 0.021 0 0
1 26 LYS QE 109 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 26 LYS QG 31 no 100.0 99.6 1.747 1.754 0.007 19 8 no 0.132 0 0
1 27 ASP QB 35 no 100.0 100.0 3.954 3.954 0.000 18 3 no 0.039 0 0
1 28 VAL QG 8 no 100.0 100.0 49.360 49.360 0.001 45 12 no 0.039 0 0
1 29 LEU QB 12 no 100.0 100.0 3.003 3.003 0.000 26 7 no 0.024 0 0
1 29 LEU QD 7 no 100.0 100.0 28.996 28.996 0.000 48 10 no 0.038 0 0
1 30 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.018 0 0
1 31 GLU QB 34 no 100.0 100.0 1.916 1.916 0.000 18 2 no 0.014 0 0
1 32 PHE QB 37 no 100.0 100.0 1.677 1.677 0.000 17 0 no 0.012 0 0
1 33 TYR QB 105 no 100.0 100.0 0.777 0.777 0.000 6 0 no 0.021 0 0
1 35 PRO QB 95 no 100.0 100.0 2.588 2.588 0.000 7 1 no 0.008 0 0
1 35 PRO QD 46 no 100.0 100.0 0.969 0.969 0.000 15 0 no 0.011 0 0
1 36 TRP QB 67 no 100.0 99.9 0.556 0.556 0.000 10 1 no 0.041 0 0
1 37 CYS QB 87 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 38 GLY QA 58 no 100.0 100.0 1.964 1.965 0.000 12 2 no 0.036 0 0
1 39 HIS QB 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 CYS QB 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 41 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 42 GLN QG 102 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.311 0 0
1 43 LEU QB 27 no 100.0 99.7 1.234 1.238 0.004 19 5 no 0.155 0 0
1 43 LEU QD 2 no 100.0 100.0 19.442 19.444 0.002 53 22 no 0.071 0 0
1 44 GLU QB 93 no 100.0 100.0 1.892 1.892 0.000 8 4 no 0.000 0 0
1 44 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.004 0 0
1 45 PRO QB 78 no 100.0 100.0 2.486 2.486 0.000 9 1 no 0.007 0 0
1 45 PRO QD 44 no 100.0 100.0 1.917 1.918 0.001 16 7 no 0.075 0 0
1 45 PRO QG 89 no 100.0 100.0 4.324 4.324 0.000 8 2 no 0.000 0 0
1 46 ILE QG 49 no 100.0 100.0 1.475 1.475 0.000 15 5 no 0.011 0 0
1 47 TYR QB 18 no 100.0 100.0 4.820 4.821 0.001 21 8 no 0.057 0 0
1 49 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.034 0 0
1 50 LEU QB 13 no 100.0 100.0 1.305 1.306 0.000 24 5 no 0.037 0 0
1 50 LEU QD 9 no 100.0 100.0 24.767 24.767 0.000 41 13 no 0.032 0 0
1 51 GLY QA 29 no 100.0 100.0 4.992 4.992 0.000 19 7 no 0.020 0 0
1 52 LYS QB 94 no 100.0 100.0 1.542 1.543 0.000 7 0 no 0.025 0 0
1 52 LYS QG 15 no 100.0 100.0 2.474 2.474 0.000 22 6 no 0.031 0 0
1 53 LYS QB 48 no 100.0 99.7 2.088 2.096 0.007 15 2 no 0.177 0 0
1 53 LYS QD 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 53 LYS QE 61 no 100.0 0.0 0.000 0.004 0.004 12 8 no 0.276 0 0
1 53 LYS QG 23 no 100.0 99.0 0.718 0.726 0.007 19 3 no 0.276 0 0
1 54 TYR QB 25 no 100.0 100.0 3.663 3.663 0.000 19 4 no 0.010 0 0
1 55 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 57 GLN QB 14 no 100.0 100.0 1.475 1.475 0.000 23 11 no 0.015 0 0
1 57 GLN QE 92 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 59 ASP QB 63 no 100.0 99.6 1.776 1.783 0.007 11 6 no 0.132 0 0
1 60 LEU QB 32 no 100.0 100.0 2.743 2.744 0.000 19 9 no 0.073 0 0
1 60 LEU QD 4 no 100.0 100.0 56.184 56.184 0.000 50 16 no 0.027 0 0
1 61 VAL QG 11 no 100.0 100.0 72.720 72.721 0.001 33 9 no 0.065 0 0
1 64 LYS QB 40 no 100.0 100.0 1.242 1.242 0.000 17 5 no 0.013 0 0
1 64 LYS QD 50 no 100.0 100.0 0.689 0.689 0.000 15 6 no 0.022 0 0
1 64 LYS QG 16 no 100.0 100.0 2.303 2.303 0.000 21 2 no 0.014 0 0
1 65 MET QB 19 no 100.0 100.0 1.789 1.790 0.000 20 5 no 0.043 0 0
1 66 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 70 ASN QB 28 no 100.0 99.9 0.937 0.938 0.001 19 6 no 0.100 0 0
1 70 ASN QD 42 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.100 0 0
1 72 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 74 ASN QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 ASN QD 85 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 76 GLN QB 21 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.021 0 0
1 76 GLN QE 47 no 100.0 99.8 1.013 1.014 0.002 15 2 no 0.081 0 0
1 76 GLN QG 119 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.149 0 0
1 77 TYR QB 33 no 100.0 100.0 0.281 0.281 0.000 18 0 no 0.000 0 0
1 80 GLU QB 100 no 100.0 100.0 0.865 0.865 0.000 6 0 no 0.000 0 0
1 81 GLY QA 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 PHE QB 84 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.081 0 0
1 83 PRO QB 71 no 100.0 100.0 0.755 0.755 0.000 10 3 no 0.027 0 0
1 83 PRO QD 134 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.014 0 0
1 85 ILE QG 41 no 100.0 100.0 2.250 2.250 0.000 16 3 no 0.027 0 0
1 89 PRO QB 51 no 100.0 100.0 2.392 2.393 0.001 14 1 no 0.094 0 0
1 89 PRO QD 83 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 89 PRO QG 56 no 100.0 100.0 2.325 2.326 0.001 12 0 no 0.057 0 0
1 90 SER QB 69 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.088 0 0
1 92 ASP QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LYS QB 54 no 100.0 100.0 1.744 1.745 0.000 13 4 no 0.049 0 0
1 93 LYS QD 88 no 100.0 100.0 1.325 1.325 0.000 8 2 no 0.000 0 0
1 93 LYS QE 59 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.049 0 0
1 93 LYS QG 26 no 100.0 99.9 1.644 1.646 0.002 19 5 no 0.088 0 0
1 94 LYS QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 ASN QD 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 96 PRO QD 39 no 100.0 100.0 0.817 0.817 0.000 17 4 no 0.021 0 0
1 96 PRO QG 73 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 97 ILE QG 62 no 100.0 100.0 2.828 2.828 0.000 11 0 no 0.000 0 0
1 98 LYS QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 LYS QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 98 LYS QG 17 no 100.0 100.0 2.874 2.874 0.000 21 5 no 0.008 0 0
1 99 PHE QB 36 no 100.0 100.0 2.378 2.378 0.000 18 4 no 0.016 0 0
1 100 GLU QB 110 no 100.0 100.0 1.302 1.302 0.000 5 0 no 0.003 0 0
1 100 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.008 0 0
1 101 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 103 ASN QB 53 no 100.0 100.0 0.530 0.530 0.000 14 4 no 0.004 0 0
1 103 ASN QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 104 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.008 0 0
1 104 ARG QD 72 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.020 0 0
1 104 ARG QG 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 105 ASP QB 81 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.068 0 0
1 106 LEU QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 106 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.056 0 0
1 107 GLU QB 98 no 100.0 100.0 1.231 1.231 0.000 6 0 no 0.008 0 0
1 107 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 HIS QB 52 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.010 0 0
1 109 LEU QB 30 no 100.0 100.0 0.663 0.663 0.000 19 8 no 0.004 0 0
1 109 LEU QD 1 no 100.0 100.0 41.275 41.275 0.001 59 17 no 0.066 0 0
1 111 LYS QD 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 112 PHE QB 24 no 100.0 100.0 1.205 1.205 0.000 19 4 no 0.023 0 0
1 113 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.008 0 0
1 115 GLU QB 80 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.225 0 0
1 115 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 HIS QB 64 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.030 0 0
1 120 ARG QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 122 ARG QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 ARG QG 124 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.095 0 0
1 126 GLU 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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