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 |
|
|
640289 |
6oqj   |
30605 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6oqj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 123
_Stereo_assign_list.Swap_count 20
_Stereo_assign_list.Swap_percentage 16.3
_Stereo_assign_list.Deassign_count 33
_Stereo_assign_list.Deassign_percentage 26.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 290.432
_Stereo_assign_list.Total_e_high_states 456.415
_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 VAL QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLU QB 75 yes 100.0 90.3 0.125 0.139 0.013 5 0 no 0.367 0 0
1 4 PHE QB 61 no 100.0 0.0 0.000 0.019 0.019 6 0 no 0.220 0 0
1 5 SER QB 95 no 100.0 100.0 0.057 0.057 0.000 4 0 no 0.444 0 0
1 6 GLU QB 94 no 100.0 100.0 0.447 0.447 0.000 4 0 no 0.000 0 0
1 7 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 7 GLU QG 98 yes 100.0 100.0 0.116 0.116 0.000 4 1 no 0.000 0 0
1 8 CYS QB 7 no 100.0 82.4 5.020 6.095 1.074 12 1 yes 1.168 3 13
1 9 MET QB 41 no 70.0 14.5 0.011 0.078 0.067 8 1 no 0.546 0 1
1 9 MET QG 123 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 10 HIS QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 GLY QA 115 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.079 0 0
1 13 GLY QA 92 no 100.0 100.0 0.018 0.018 0.000 4 0 no 0.284 0 0
1 15 ASN QB 74 no 100.0 0.0 0.000 0.003 0.003 5 0 no 0.112 0 0
1 18 GLY QA 91 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.109 0 0
1 19 LYS QG 37 no 50.0 30.2 0.200 0.663 0.463 8 0 yes 1.558 1 5
1 20 ILE QG 36 no 100.0 0.0 0.000 0.064 0.064 8 0 no 0.269 0 0
1 21 SER QB 18 no 60.0 44.6 0.584 1.309 0.725 10 0 yes 1.722 1 6
1 22 LYS QB 122 no 80.0 91.8 0.103 0.112 0.009 1 0 no 0.279 0 0
1 24 MET QB 26 no 100.0 68.8 0.029 0.042 0.013 10 5 no 0.119 0 0
1 24 MET QG 25 no 60.0 95.5 0.032 0.033 0.002 10 4 no 0.123 0 0
1 25 SER QB 73 no 50.0 5.6 0.002 0.035 0.033 5 0 no 0.229 0 0
1 26 GLY QA 60 yes 100.0 100.0 0.829 0.829 0.000 6 0 no 0.000 0 0
1 27 LEU QB 2 no 100.0 72.3 0.828 1.145 0.317 15 2 no 0.573 0 4
1 27 LEU QD 16 no 100.0 90.9 1.127 1.240 0.113 11 6 no 0.433 0 0
1 28 GLU QB 50 no 100.0 99.2 0.684 0.689 0.005 7 0 no 0.232 0 0
1 29 CYS QB 55 no 100.0 72.5 2.343 3.231 0.888 7 1 yes 1.095 1 13
1 30 GLN QB 22 no 60.0 77.4 0.097 0.126 0.029 10 1 no 0.339 0 0
1 30 GLN QE 33 no 100.0 16.2 1.949 12.038 10.089 9 3 yes 3.031 24 30
1 30 GLN QG 5 yes 100.0 71.5 4.895 6.847 1.952 13 7 yes 1.795 10 10
1 32 TRP QB 24 no 100.0 86.6 0.059 0.068 0.009 10 3 no 0.107 0 0
1 34 SER QB 13 no 90.0 70.0 0.537 0.768 0.231 11 2 no 0.804 0 4
1 35 GLN QB 15 no 80.0 6.2 2.496 40.527 38.031 11 3 yes 7.208 10 10
1 35 GLN QE 45 yes 100.0 12.9 10.834 84.174 73.341 8 3 yes 8.163 31 31
1 37 PRO QB 85 yes 100.0 54.3 7.116 13.106 5.991 5 2 yes 2.995 9 10
1 37 PRO QD 84 no 100.0 52.1 17.645 33.849 16.204 5 2 yes 4.116 14 29
1 37 PRO QG 105 yes 100.0 41.4 13.253 32.019 18.766 3 0 yes 4.781 29 30
1 38 HIS QB 59 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.073 0 0
1 40 HIS QB 27 no 100.0 99.5 0.318 0.319 0.002 9 0 no 0.102 0 0
1 41 GLY QA 35 yes 100.0 20.8 0.490 2.359 1.869 8 0 yes 1.547 9 16
1 42 TYR QB 12 no 100.0 100.0 0.104 0.104 0.000 11 2 no 0.000 0 0
1 43 ILE QG 49 yes 100.0 100.0 0.345 0.345 0.000 7 0 no 0.000 0 0
1 44 PRO QB 54 no 100.0 0.0 0.000 0.097 0.097 7 1 no 0.500 0 1
1 44 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 44 PRO QG 56 no 40.0 100.0 0.019 0.019 0.000 7 4 no 0.000 0 0
1 46 LYS QB 21 yes 100.0 98.0 3.151 3.216 0.065 10 1 no 0.387 0 0
1 46 LYS QG 53 no 100.0 24.0 0.100 0.419 0.319 7 1 yes 0.715 0 6
1 47 PHE QB 40 no 100.0 85.8 0.206 0.240 0.034 8 1 no 0.567 0 1
1 48 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 48 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 48 PRO QG 83 yes 100.0 95.1 0.486 0.511 0.025 5 2 no 0.367 0 0
1 49 ASN QB 71 no 100.0 0.0 0.000 0.015 0.015 5 0 no 0.149 0 0
1 50 LYS QB 65 no 100.0 96.5 0.824 0.853 0.030 6 1 no 0.198 0 0
1 50 LYS QG 32 no 100.0 100.0 0.269 0.269 0.000 9 3 no 0.000 0 0
1 51 ASN QB 90 no 100.0 100.0 0.025 0.025 0.000 4 0 no 0.000 0 0
1 52 LEU QB 82 no 100.0 100.0 0.338 0.338 0.000 5 2 no 0.000 0 0
1 52 LEU QD 4 no 100.0 99.6 3.737 3.752 0.015 13 5 no 0.304 0 0
1 53 LYS QB 20 no 100.0 89.3 2.001 2.240 0.239 10 1 no 0.614 0 2
1 53 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.044 0 0
1 54 LYS QB 3 no 100.0 0.0 0.000 0.001 0.001 13 2 no 0.087 0 0
1 54 LYS QG 69 no 100.0 100.0 0.578 0.578 0.000 6 2 no 0.000 0 0
1 55 ASN QB 17 no 60.0 21.4 0.027 0.125 0.098 10 0 no 0.571 0 1
1 56 TYR QB 48 no 100.0 92.1 0.252 0.274 0.022 7 0 no 0.182 0 0
1 57 CYS QB 29 no 50.0 11.3 0.181 1.602 1.421 9 1 yes 1.216 7 11
1 58 ARG QB 81 yes 80.0 41.4 0.247 0.597 0.350 5 2 yes 1.531 1 1
1 58 ARG QD 39 no 10.0 16.0 0.012 0.073 0.061 8 1 no 0.682 0 1
1 58 ARG QG 44 no 100.0 100.0 0.080 0.080 0.000 8 3 no 0.891 0 1
1 59 ASN QB 80 yes 100.0 56.1 1.569 2.797 1.228 5 2 yes 1.958 3 12
1 60 PRO QB 101 no 100.0 100.0 0.151 0.151 0.000 4 2 no 0.000 0 0
1 60 PRO QD 52 no 100.0 29.5 0.072 0.245 0.173 7 1 no 0.843 0 3
1 60 PRO QG 63 yes 100.0 81.5 1.013 1.243 0.229 6 1 no 0.935 0 3
1 61 ASP QB 51 no 80.0 56.8 2.615 4.605 1.990 7 1 yes 2.519 5 7
1 62 ARG QB 58 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 63 ASP QB 6 no 90.0 39.0 1.074 2.756 1.682 12 0 yes 1.993 4 14
1 64 LEU QB 68 no 90.0 100.0 0.037 0.037 0.000 6 2 no 0.000 0 0
1 64 LEU QD 43 no 60.0 100.0 0.108 0.108 0.000 8 2 no 0.000 0 0
1 65 ARG QB 77 no 100.0 96.0 0.204 0.212 0.008 5 1 no 0.142 0 0
1 65 ARG QD 100 no 50.0 33.8 0.096 0.284 0.188 4 2 no 0.899 0 2
1 65 ARG QG 121 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 PRO QB 62 no 100.0 88.6 1.686 1.902 0.216 6 1 no 0.791 0 4
1 66 PRO QD 103 no 10.0 34.2 0.000 0.000 0.000 3 0 no 0.039 0 0
1 66 PRO QG 99 no 40.0 31.1 0.395 1.272 0.877 4 2 no 0.942 0 1
1 67 TRP QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 CYS QB 28 no 60.0 14.7 0.098 0.667 0.569 9 1 yes 0.939 0 8
1 69 PHE QB 47 no 100.0 0.0 0.000 0.004 0.004 7 0 no 0.097 0 0
1 72 ASP QB 42 no 60.0 4.4 0.023 0.536 0.513 8 2 yes 0.872 0 9
1 73 PRO QB 79 no 100.0 95.0 0.638 0.672 0.034 5 2 no 0.000 0 0
1 73 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 73 PRO QG 57 no 100.0 49.1 12.682 25.822 13.140 7 5 yes 3.491 9 10
1 74 ASN QB 70 no 100.0 84.1 0.724 0.861 0.137 5 0 no 0.482 0 0
1 75 LYS QB 30 yes 100.0 98.8 0.549 0.556 0.007 9 2 no 0.189 0 0
1 75 LYS QG 14 yes 90.0 95.8 0.253 0.264 0.011 11 3 no 0.184 0 0
1 76 ARG QB 46 no 100.0 0.0 0.000 0.637 0.637 7 0 yes 0.887 0 10
1 77 TRP QB 10 yes 100.0 100.0 0.108 0.108 0.000 11 0 no 0.000 0 0
1 78 GLU QB 1 no 70.0 70.4 0.025 0.036 0.011 16 3 no 0.201 0 0
1 78 GLU QG 9 no 80.0 24.0 0.109 0.454 0.345 12 4 yes 0.952 0 5
1 79 TYR QB 38 no 100.0 91.6 1.065 1.162 0.098 8 1 no 0.899 0 1
1 80 CYS QB 8 no 90.0 52.4 0.932 1.778 0.847 12 3 yes 1.573 1 10
1 81 ASP QB 19 no 80.0 62.7 0.447 0.713 0.266 10 1 yes 1.021 1 3
1 82 ILE QG 76 no 100.0 0.5 0.001 0.159 0.159 5 1 no 0.664 0 2
1 83 PRO QB 67 yes 100.0 95.5 1.252 1.311 0.059 6 2 no 0.412 0 0
1 83 PRO QD 23 no 100.0 100.0 0.000 0.000 0.000 10 3 no 0.060 0 0
1 83 PRO QG 86 no 100.0 100.0 0.027 0.027 0.000 5 5 no 0.175 0 0
1 84 ARG QD 97 no 50.0 100.0 0.011 0.011 0.000 4 1 no 0.000 0 0
1 84 ARG QG 106 no 100.0 100.0 0.018 0.018 0.000 3 1 no 0.406 0 0
1 85 CYS QB 11 no 100.0 98.6 1.365 1.384 0.020 11 1 no 0.157 0 0
2 13 GLN QB 120 no 100.0 49.2 3.911 7.948 4.037 1 0 yes 2.347 10 10
2 15 LEU QB 89 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.182 0 0
2 15 LEU QD 119 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 18 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
2 25 LEU QD 102 no 40.0 100.0 0.097 0.097 0.000 3 0 no 0.000 0 0
2 28 LEU QB 88 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.172 0 0
2 28 LEU QD 34 no 100.0 71.9 38.223 53.155 14.933 8 0 yes 4.127 27 39
2 29 LYS QD 96 no 50.0 2.0 0.967 47.794 46.827 4 1 yes 6.097 31 32
2 29 LYS QE 118 yes 80.0 33.0 2.853 8.648 5.795 1 0 yes 3.761 9 10
2 29 LYS QG 117 no 50.0 15.5 0.818 5.275 4.458 1 0 yes 2.849 10 10
2 31 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 32 ARG QB 111 yes 100.0 28.1 2.771 9.865 7.094 2 0 yes 3.346 13 18
2 32 ARG QD 110 no 60.0 25.9 1.407 5.432 4.026 2 0 yes 3.281 7 10
2 32 ARG QG 109 no 70.0 5.2 0.362 6.986 6.624 2 0 yes 3.055 14 15
2 33 HIS QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
2 45 LEU QB 87 no 100.0 0.0 0.000 0.041 0.041 4 0 no 0.275 0 0
2 49 LEU QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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