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 |
|
|
637911 |
5zuh   |
36185 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5zuh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 154
_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 0.000
_Stereo_assign_list.Total_e_high_states 191.190
_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 2 ASP QB 55 no 75.0 100.0 0.874 0.874 0.000 4 1 no 0.000 0 0
1 3 HIS QB 24 no 100.0 100.0 2.001 2.001 0.000 5 0 no 0.000 0 0
1 4 GLN QB 35 no 100.0 100.0 1.433 1.433 0.000 5 2 no 0.000 0 0
1 4 GLN QG 54 no 100.0 100.0 2.725 2.725 0.000 4 1 no 0.000 0 0
1 6 VAL QG 4 no 100.0 100.0 3.776 3.776 0.000 9 4 no 0.000 0 0
1 7 TYR QB 21 no 100.0 100.0 4.126 4.126 0.000 6 3 no 0.000 0 0
1 7 TYR QD 154 no 100.0 100.0 10.907 10.907 0.000 1 1 no 0.000 0 0
1 8 VAL QG 2 no 100.0 100.0 1.963 1.963 0.000 9 1 no 0.000 0 0
1 9 LYS QB 45 no 100.0 100.0 1.223 1.223 0.000 4 0 no 0.000 0 0
1 9 LYS QD 76 no 100.0 100.0 2.502 2.502 0.000 3 0 no 0.000 0 0
1 9 LYS QE 115 no 15.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 9 LYS QG 53 no 100.0 100.0 0.358 0.358 0.000 4 1 no 0.000 0 0
1 10 PRO QB 148 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 PRO QG 147 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 VAL QG 87 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 12 PRO QB 114 no 100.0 100.0 0.778 0.778 0.000 2 0 no 0.000 0 0
1 12 PRO QG 86 no 100.0 100.0 0.488 0.488 0.000 3 1 no 0.000 0 0
1 13 PRO QB 146 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 PRO QD 113 no 100.0 100.0 0.611 0.611 0.000 2 0 no 0.000 0 0
1 13 PRO QG 145 no 100.0 100.0 0.123 0.123 0.000 1 0 no 0.000 0 0
1 17 LEU QB 75 no 40.0 100.0 0.019 0.019 0.000 3 0 no 0.000 0 0
1 17 LEU QD 74 no 100.0 100.0 2.527 2.527 0.000 3 0 no 0.000 0 0
1 18 GLU QB 73 no 75.0 100.0 0.032 0.032 0.000 3 0 no 0.000 0 0
1 18 GLU QG 52 no 40.0 100.0 0.017 0.017 0.000 4 1 no 0.000 0 0
1 19 GLN QB 44 no 90.0 100.0 0.381 0.381 0.000 4 0 no 0.000 0 0
1 19 GLN QG 72 no 20.0 100.0 0.034 0.034 0.000 3 0 no 0.000 0 0
1 20 LEU QB 71 no 95.0 100.0 0.067 0.067 0.000 3 0 no 0.000 0 0
1 20 LEU QD 18 no 100.0 100.0 1.970 1.970 0.000 6 1 no 0.000 0 0
1 22 GLU QB 31 no 100.0 100.0 0.554 0.554 0.000 5 1 no 0.000 0 0
1 22 GLU QG 112 no 65.0 100.0 0.098 0.098 0.000 2 0 no 0.000 0 0
1 23 PHE QB 34 no 100.0 100.0 4.487 4.487 0.000 5 2 no 0.000 0 0
1 23 PHE QE 153 no 90.0 100.0 3.527 3.527 0.000 1 1 no 0.000 0 0
1 24 PHE QB 17 no 100.0 100.0 0.209 0.209 0.000 6 1 no 0.000 0 0
1 24 PHE QE 144 no 90.0 100.0 1.567 1.567 0.000 1 0 no 0.000 0 0
1 25 SER QB 43 no 75.0 100.0 0.211 0.211 0.000 4 0 no 0.000 0 0
1 26 LYS QB 42 no 5.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 26 LYS QD 85 no 100.0 100.0 1.473 1.473 0.000 3 1 no 0.000 0 0
1 26 LYS QE 143 no 70.0 100.0 0.249 0.249 0.000 1 0 no 0.000 0 0
1 26 LYS QG 142 no 95.0 100.0 0.047 0.047 0.000 1 0 no 0.000 0 0
1 27 HIS QB 33 no 90.0 100.0 0.198 0.198 0.000 5 2 no 0.000 0 0
1 28 GLY QA 30 no 85.0 100.0 0.093 0.093 0.000 5 1 no 0.000 0 0
1 30 VAL QG 7 no 25.0 100.0 0.002 0.002 0.000 7 1 no 0.000 0 0
1 31 GLN QB 12 no 100.0 100.0 2.006 2.006 0.000 7 2 no 0.000 0 0
1 31 GLN QG 84 no 55.0 100.0 0.215 0.215 0.000 3 1 no 0.000 0 0
1 33 VAL QG 29 no 100.0 100.0 0.537 0.537 0.000 5 1 no 0.000 0 0
1 34 TRP QB 51 no 100.0 100.0 0.081 0.081 0.000 4 1 no 0.000 0 0
1 35 ARG QB 50 no 100.0 100.0 0.099 0.099 0.000 4 1 no 0.000 0 0
1 35 ARG QD 83 no 100.0 100.0 0.387 0.387 0.000 3 1 no 0.000 0 0
1 35 ARG QG 82 no 100.0 100.0 0.584 0.584 0.000 3 1 no 0.000 0 0
1 36 ARG QB 111 no 100.0 100.0 0.067 0.067 0.000 2 0 no 0.000 0 0
1 36 ARG QD 110 no 95.0 100.0 0.070 0.070 0.000 2 0 no 0.000 0 0
1 36 ARG QG 109 no 100.0 100.0 0.106 0.106 0.000 2 0 no 0.000 0 0
1 37 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 TYR QD 141 no 100.0 100.0 4.623 4.623 0.000 1 0 no 0.000 0 0
1 38 PHE QB 32 no 100.0 100.0 1.855 1.855 0.000 5 2 no 0.000 0 0
1 40 GLY QA 11 no 100.0 100.0 0.016 0.016 0.000 7 2 no 0.000 0 0
1 41 LYS QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LYS QD 140 no 60.0 100.0 0.191 0.191 0.000 1 0 no 0.000 0 0
1 41 LYS QG 107 no 100.0 100.0 0.262 0.262 0.000 2 0 no 0.000 0 0
1 42 LYS QB 106 no 100.0 100.0 0.358 0.358 0.000 2 0 no 0.000 0 0
1 42 LYS QD 139 no 100.0 100.0 0.217 0.217 0.000 1 0 no 0.000 0 0
1 42 LYS QE 122 no 100.0 100.0 0.685 0.685 0.000 2 1 no 0.000 0 0
1 42 LYS QG 70 no 100.0 100.0 0.327 0.327 0.000 3 0 no 0.000 0 0
1 43 ASP QB 105 no 50.0 100.0 0.034 0.034 0.000 2 0 no 0.000 0 0
1 45 PRO QG 152 no 100.0 100.0 0.772 0.772 0.000 1 1 no 0.000 0 0
1 46 PRO QB 138 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 GLU QB 49 no 100.0 100.0 0.639 0.639 0.000 4 1 no 0.000 0 0
1 47 GLU QG 104 no 50.0 100.0 0.030 0.030 0.000 2 0 no 0.000 0 0
1 48 SER QB 28 no 100.0 100.0 1.299 1.299 0.000 5 1 no 0.000 0 0
1 49 ARG QB 81 no 95.0 100.0 0.444 0.444 0.000 3 1 no 0.000 0 0
1 49 ARG QD 103 no 85.0 100.0 0.363 0.363 0.000 2 0 no 0.000 0 0
1 49 ARG QG 121 no 100.0 100.0 0.263 0.263 0.000 2 1 no 0.000 0 0
1 51 LYS QB 80 no 100.0 100.0 0.716 0.716 0.000 3 1 no 0.000 0 0
1 51 LYS QD 137 no 60.0 100.0 0.031 0.031 0.000 1 0 no 0.000 0 0
1 51 LYS QE 120 no 100.0 100.0 0.835 0.835 0.000 2 1 no 0.000 0 0
1 51 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 PRO QB 136 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 PRO QD 135 no 100.0 100.0 0.007 0.007 0.000 1 0 no 0.000 0 0
1 52 PRO QG 134 no 100.0 100.0 0.076 0.076 0.000 1 0 no 0.000 0 0
1 53 SER QB 13 no 100.0 100.0 0.911 0.911 0.000 7 3 no 0.000 0 0
1 54 VAL QG 3 no 100.0 100.0 14.715 14.715 0.000 9 4 no 0.000 0 0
1 55 PHE QB 10 no 100.0 100.0 1.147 1.147 0.000 7 2 no 0.000 0 0
1 55 PHE QD 133 no 100.0 100.0 9.216 9.216 0.000 1 0 no 0.000 0 0
1 55 PHE QE 123 no 100.0 100.0 13.024 13.024 0.000 2 2 no 0.000 0 0
1 56 VAL QG 1 no 100.0 100.0 5.246 5.246 0.000 10 3 no 0.000 0 0
1 57 VAL QG 9 no 100.0 100.0 4.189 4.189 0.000 7 2 no 0.000 0 0
1 58 PHE QB 16 no 100.0 100.0 1.366 1.366 0.000 6 1 no 0.000 0 0
1 59 ASN QB 8 no 100.0 100.0 2.227 2.227 0.000 7 2 no 0.000 0 0
1 60 SER QB 5 no 100.0 100.0 0.862 0.862 0.000 8 1 no 0.000 0 0
1 61 SER QB 48 no 55.0 100.0 0.606 0.606 0.000 4 1 no 0.000 0 0
1 62 GLU QB 101 no 95.0 100.0 0.040 0.040 0.000 2 0 no 0.000 0 0
1 62 GLU QG 69 no 85.0 100.0 0.312 0.312 0.000 3 0 no 0.000 0 0
1 63 GLU QB 79 no 10.0 100.0 0.001 0.001 0.000 3 1 no 0.000 0 0
1 63 GLU QG 27 no 100.0 100.0 0.713 0.713 0.000 5 1 no 0.000 0 0
1 65 GLU QB 40 no 100.0 100.0 0.347 0.347 0.000 4 0 no 0.000 0 0
1 65 GLU QG 119 no 75.0 100.0 0.443 0.443 0.000 2 1 no 0.000 0 0
1 67 PHE QB 23 no 100.0 100.0 0.560 0.560 0.000 5 0 no 0.000 0 0
1 67 PHE QD 151 no 100.0 100.0 8.302 8.302 0.000 1 1 no 0.000 0 0
1 67 PHE QE 150 no 100.0 100.0 4.127 4.127 0.000 1 1 no 0.000 0 0
1 68 GLN QB 100 no 75.0 100.0 0.016 0.016 0.000 2 0 no 0.000 0 0
1 68 GLN QG 88 no 100.0 100.0 1.390 1.390 0.000 3 2 no 0.000 0 0
1 69 LYS QB 39 no 100.0 100.0 0.099 0.099 0.000 4 0 no 0.000 0 0
1 69 LYS QD 99 no 100.0 100.0 1.223 1.223 0.000 2 0 no 0.000 0 0
1 69 LYS QE 98 no 100.0 100.0 1.370 1.370 0.000 2 0 no 0.000 0 0
1 69 LYS QG 97 no 90.0 100.0 0.022 0.022 0.000 2 0 no 0.000 0 0
1 71 PRO QD 132 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 71 PRO QG 149 no 100.0 100.0 0.296 0.296 0.000 1 1 no 0.000 0 0
1 72 PRO QB 131 no 100.0 100.0 0.015 0.015 0.000 1 0 no 0.000 0 0
1 72 PRO QD 96 no 100.0 100.0 0.456 0.456 0.000 2 0 no 0.000 0 0
1 72 PRO QG 130 no 100.0 100.0 0.722 0.722 0.000 1 0 no 0.000 0 0
1 73 MET QB 68 no 100.0 100.0 1.991 1.991 0.000 3 0 no 0.000 0 0
1 73 MET QG 47 no 100.0 100.0 2.951 2.951 0.000 4 1 no 0.000 0 0
1 74 TYR QB 15 no 100.0 100.0 1.198 1.198 0.000 6 1 no 0.000 0 0
1 74 TYR QE 89 no 100.0 100.0 11.449 11.449 0.000 3 3 no 0.000 0 0
1 75 ASP QB 38 no 10.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ASP QB 26 no 95.0 100.0 0.213 0.213 0.000 5 1 no 0.000 0 0
1 77 VAL QG 20 no 100.0 100.0 0.012 0.012 0.000 6 2 no 0.000 0 0
1 78 GLN QB 95 no 55.0 100.0 0.029 0.029 0.000 2 0 no 0.000 0 0
1 78 GLN QG 94 no 80.0 100.0 0.127 0.127 0.000 2 0 no 0.000 0 0
1 79 LEU QB 37 no 100.0 100.0 2.269 2.269 0.000 4 0 no 0.000 0 0
1 79 LEU QD 6 no 100.0 100.0 8.601 8.601 0.000 8 3 no 0.000 0 0
1 82 GLU QB 19 no 100.0 100.0 3.041 3.041 0.000 6 2 no 0.000 0 0
1 82 GLU QG 67 no 100.0 100.0 0.530 0.530 0.000 3 0 no 0.000 0 0
1 83 MET QB 22 no 100.0 100.0 0.981 0.981 0.000 5 0 no 0.000 0 0
1 83 MET QG 25 no 100.0 100.0 0.671 0.671 0.000 5 1 no 0.000 0 0
1 84 LYS QB 66 no 100.0 100.0 0.050 0.050 0.000 3 0 no 0.000 0 0
1 84 LYS QD 65 no 100.0 100.0 1.239 1.239 0.000 3 0 no 0.000 0 0
1 84 LYS QE 93 no 20.0 100.0 0.013 0.013 0.000 2 0 no 0.000 0 0
1 84 LYS QG 64 no 95.0 100.0 0.049 0.049 0.000 3 0 no 0.000 0 0
1 87 TYR QB 14 no 100.0 100.0 2.020 2.020 0.000 6 1 no 0.000 0 0
1 88 LEU QB 63 no 95.0 100.0 0.095 0.095 0.000 3 0 no 0.000 0 0
1 88 LEU QD 62 no 100.0 100.0 0.220 0.220 0.000 3 0 no 0.000 0 0
1 89 GLU QB 61 no 40.0 100.0 0.008 0.008 0.000 3 0 no 0.000 0 0
1 89 GLU QG 92 no 80.0 100.0 0.589 0.589 0.000 2 0 no 0.000 0 0
1 90 ARG QB 36 no 100.0 100.0 0.359 0.359 0.000 4 0 no 0.000 0 0
1 90 ARG QD 91 no 95.0 100.0 0.869 0.869 0.000 2 0 no 0.000 0 0
1 90 ARG QG 129 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 91 LYS QB 60 no 100.0 100.0 0.178 0.178 0.000 3 0 no 0.000 0 0
1 91 LYS QD 118 no 100.0 100.0 0.098 0.098 0.000 2 1 no 0.000 0 0
1 91 LYS QE 117 no 100.0 100.0 1.309 1.309 0.000 2 1 no 0.000 0 0
1 91 LYS QG 59 no 100.0 100.0 0.009 0.009 0.000 3 0 no 0.000 0 0
1 93 GLU QB 58 no 30.0 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
1 93 GLU QG 57 no 55.0 100.0 0.328 0.328 0.000 3 0 no 0.000 0 0
1 94 GLU QB 56 no 100.0 100.0 0.188 0.188 0.000 3 0 no 0.000 0 0
1 94 GLU QG 78 no 100.0 100.0 0.734 0.734 0.000 3 1 no 0.000 0 0
1 95 ILE QG 77 no 100.0 100.0 0.886 0.886 0.000 3 1 no 0.000 0 0
1 98 LYS QB 90 no 90.0 100.0 0.043 0.043 0.000 2 0 no 0.000 0 0
1 98 LYS QD 128 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 98 LYS QE 127 no 90.0 100.0 1.031 1.031 0.000 1 0 no 0.000 0 0
1 98 LYS QG 46 no 95.0 100.0 0.885 0.885 0.000 4 1 no 0.000 0 0
1 99 LYS QB 116 no 100.0 100.0 1.431 1.431 0.000 2 1 no 0.000 0 0
1 99 LYS QD 126 no 65.0 100.0 0.175 0.175 0.000 1 0 no 0.000 0 0
1 99 LYS QE 125 no 60.0 100.0 0.332 0.332 0.000 1 0 no 0.000 0 0
1 99 LYS QG 124 no 75.0 100.0 0.176 0.176 0.000 1 0 no 0.000 0 0
stop_
save_
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