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 |
|
|
406387 |
1xn5   |
6369 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xn5
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 0.005
_Stereo_assign_list.Total_e_high_states 44.878
_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 3 ARG QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 3 ARG QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 4 LEU QB 61 no 50.0 100.0 0.048 0.048 0.000 9 6 no 0.000 0 0
1 4 LEU QD 16 no 100.0 100.0 0.377 0.377 0.000 18 8 no 0.000 0 0
1 5 PRO QB 137 no 15.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 5 PRO QD 102 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 5 PRO QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 7 ILE QG 82 no 85.0 100.0 0.181 0.181 0.000 7 0 no 0.000 0 0
1 8 LYS QB 41 no 95.0 100.0 0.006 0.006 0.000 12 4 no 0.000 0 0
1 8 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.013 0 0
1 9 LYS QD 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 LYS QE 101 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 9 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLU QB 45 no 100.0 100.0 0.052 0.052 0.000 10 0 no 0.000 0 0
1 10 GLU QG 22 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 11 VAL QG 11 no 100.0 100.0 0.603 0.603 0.000 22 2 no 0.000 0 0
1 12 ARG QB 40 no 30.0 98.6 0.016 0.016 0.000 12 4 no 0.062 0 0
1 12 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.015 0 0
1 12 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 13 PHE QB 33 no 100.0 100.0 0.650 0.650 0.000 12 0 no 0.000 0 0
1 14 ASN QB 48 no 100.0 100.0 0.066 0.066 0.000 10 2 no 0.000 0 0
1 14 ASN QD 109 no 100.0 100.0 0.344 0.344 0.000 5 2 no 0.000 0 0
1 16 PRO QB 107 no 100.0 100.0 0.103 0.103 0.000 5 0 no 0.000 0 0
1 16 PRO QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ILE QG 28 no 100.0 100.0 0.059 0.059 0.000 13 2 no 0.000 0 0
1 18 GLU QB 93 no 100.0 100.0 0.088 0.088 0.000 6 0 no 0.007 0 0
1 19 LYS QB 20 no 85.0 99.9 0.033 0.034 0.000 16 2 no 0.022 0 0
1 19 LYS QD 77 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.014 0 0
1 19 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 21 TRP QB 76 no 100.0 100.0 0.067 0.067 0.000 8 2 no 0.000 0 0
1 22 GLU QB 71 no 100.0 99.8 0.044 0.044 0.000 8 0 no 0.024 0 0
1 22 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0
1 24 VAL QG 7 no 100.0 100.0 1.509 1.509 0.000 33 7 no 0.000 0 0
1 25 SER QB 29 no 100.0 100.0 0.070 0.070 0.000 13 5 no 0.000 0 0
1 27 SER QB 35 no 100.0 99.9 0.690 0.691 0.001 12 2 no 0.082 0 0
1 28 GLU QB 91 no 100.0 99.5 0.062 0.063 0.000 6 0 no 0.041 0 0
1 28 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
1 29 GLY QA 19 no 100.0 100.0 1.077 1.077 0.000 16 0 no 0.002 0 0
1 30 LEU QB 14 no 100.0 100.0 0.103 0.103 0.000 19 6 no 0.014 0 0
1 30 LEU QD 1 no 100.0 100.0 0.831 0.831 0.000 41 10 no 0.000 0 0
1 32 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 TRP QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 PHE QB 60 no 100.0 100.0 0.257 0.257 0.000 9 4 no 0.020 0 0
1 35 MET QB 58 no 100.0 100.0 0.185 0.185 0.000 9 3 no 0.021 0 0
1 35 MET QG 97 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.015 0 0
1 36 GLU QB 90 no 100.0 100.0 0.906 0.906 0.000 6 0 no 0.017 0 0
1 36 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 37 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 37 ASN QD 25 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.014 0 0
1 38 ASP QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LEU QB 59 no 100.0 100.0 0.542 0.542 0.000 9 4 no 0.000 0 0
1 39 LEU QD 3 no 100.0 100.0 2.296 2.296 0.000 38 12 no 0.000 0 0
1 40 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 40 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.029 0 0
1 42 GLU QB 13 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.058 0 0
1 42 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 GLY QA 106 no 30.0 100.0 0.081 0.081 0.000 5 0 no 0.000 0 0
1 45 HIS QB 38 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 46 HIS QB 129 no 100.0 100.0 0.206 0.206 0.000 3 0 no 0.015 0 0
1 47 PHE QB 66 no 100.0 100.0 0.892 0.892 0.000 8 0 no 0.002 0 0
1 48 HIS QB 123 no 100.0 100.0 1.047 1.047 0.000 4 0 no 0.000 0 0
1 49 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 49 LEU QD 9 no 100.0 100.0 2.164 2.164 0.000 29 7 no 0.000 0 0
1 50 GLN QB 57 no 100.0 100.0 0.120 0.120 0.000 9 3 no 0.000 0 0
1 50 GLN QE 78 no 70.0 100.0 0.086 0.086 0.000 8 3 no 0.000 0 0
1 50 GLN QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 51 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.055 0 0
1 52 PRO QB 128 no 100.0 100.0 0.239 0.239 0.000 3 0 no 0.000 0 0
1 52 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 53 PHE QB 121 no 40.0 100.0 0.027 0.027 0.000 4 0 no 0.000 0 0
1 55 PRO QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.003 0 0
1 57 PRO QB 105 no 25.0 100.0 0.007 0.007 0.000 5 0 no 0.000 0 0
1 58 CYS QB 120 no 100.0 100.0 0.267 0.267 0.000 4 0 no 0.021 0 0
1 59 GLN QB 51 no 100.0 100.0 1.144 1.144 0.000 10 4 no 0.000 0 0
1 59 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 59 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 60 VAL QG 6 no 100.0 100.0 3.026 3.026 0.000 35 7 no 0.000 0 0
1 62 ASP QB 12 no 100.0 99.9 0.285 0.285 0.000 22 10 no 0.041 0 0
1 63 VAL QG 10 no 100.0 100.0 3.907 3.907 0.000 27 0 no 0.000 0 0
1 64 GLU QB 74 no 100.0 100.0 0.145 0.145 0.000 8 2 no 0.000 0 0
1 64 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 65 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 65 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 65 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 PRO QD 104 no 85.0 100.0 0.005 0.005 0.000 5 0 no 0.000 0 0
1 67 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 68 LYS QB 15 no 100.0 100.0 0.832 0.832 0.000 18 8 no 0.000 0 0
1 68 LYS QD 47 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.020 0 0
1 68 LYS QE 80 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 68 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.014 0 0
1 69 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 69 LEU QD 5 no 100.0 100.0 0.638 0.638 0.000 37 10 no 0.000 0 0
1 70 SER QB 18 no 100.0 100.0 0.534 0.534 0.000 17 5 no 0.004 0 0
1 71 PHE QB 49 no 100.0 100.0 2.202 2.202 0.000 10 4 no 0.033 0 0
1 73 TRP QB 96 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 74 ASP QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ASP QB 103 no 80.0 99.6 0.035 0.036 0.000 5 0 no 0.043 0 0
1 79 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 80 VAL QG 8 no 100.0 100.0 2.214 2.214 0.000 30 4 no 0.000 0 0
1 83 HIS QB 44 no 100.0 100.0 0.366 0.367 0.000 10 0 no 0.040 0 0
1 84 LEU QB 31 no 100.0 100.0 0.132 0.132 0.000 12 0 no 0.011 0 0
1 84 LEU QD 2 no 100.0 100.0 5.785 5.785 0.000 38 8 no 0.000 0 0
1 85 LYS QB 46 no 100.0 99.9 0.487 0.487 0.001 10 1 no 0.054 0 0
1 86 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
1 86 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 87 GLU QB 24 no 100.0 100.0 1.470 1.470 0.000 14 3 no 0.000 0 0
1 87 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 88 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 GLU QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 ASN QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 89 ASN QD 115 no 80.0 100.0 0.070 0.070 0.000 4 0 no 0.000 0 0
1 90 GLY QA 81 no 85.0 100.0 0.103 0.103 0.000 7 0 no 0.024 0 0
1 92 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 93 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 95 ILE QG 34 no 85.0 74.3 0.000 0.000 0.000 12 2 no 0.085 0 0
1 96 VAL QG 4 no 100.0 100.0 3.453 3.453 0.000 37 8 no 0.000 0 0
1 97 HIS QB 27 no 65.0 100.0 0.093 0.093 0.000 13 0 no 0.000 0 0
1 98 SER QB 83 no 75.0 100.0 0.023 0.023 0.000 7 3 no 0.002 0 0
1 99 GLY QA 126 no 100.0 100.0 0.683 0.683 0.000 4 1 no 0.002 0 0
1 100 TRP QB 42 no 100.0 100.0 0.291 0.291 0.000 12 6 no 0.000 0 0
1 101 LYS QB 23 no 100.0 100.0 0.219 0.219 0.000 14 2 no 0.010 0 0
1 101 LYS QD 73 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.010 0 0
1 101 LYS QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 104 ASP QB 113 no 20.0 90.6 0.002 0.002 0.000 4 0 no 0.057 0 0
1 106 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 106 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 107 VAL QG 17 no 75.0 100.0 0.111 0.111 0.000 17 1 no 0.000 0 0
1 108 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 LYS QB 108 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 109 LYS QD 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 111 GLY QA 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 GLU QB 130 no 100.0 100.0 0.215 0.215 0.000 2 0 no 0.000 0 0
stop_
save_
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