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 |
|
|
618702 |
5kqj   |
30133 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5kqj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 128
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 18.8
_Stereo_assign_list.Deassign_count 51
_Stereo_assign_list.Deassign_percentage 39.8
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 8307.326
_Stereo_assign_list.Total_e_high_states 8682.767
_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 1 MET QB 9 no 66.7 3.9 0.334 8.513 8.179 3 0 yes 3.574 15 15
1 2 ASP QB 128 no 66.7 2.3 8.115 345.383 337.268 1 1 yes 19.179 15 15
1 6 VAL QG 110 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 LEU QD 127 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 11 LYS QB 126 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 11 LYS QE 109 no 73.3 9.8 0.313 3.190 2.876 1 0 yes 1.904 15 15
1 11 LYS QG 8 yes 100.0 54.2 8.694 16.054 7.360 3 0 yes 2.804 15 15
1 12 ILE QG 17 no 100.0 100.0 1.047 1.047 0.000 3 2 no 0.000 0 0
1 18 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ARG QD 125 no 73.3 3.7 22.739 620.905 598.166 1 1 yes 23.101 15 15
1 20 ASN QB 32 yes 100.0 93.9 1.133 1.206 0.073 2 0 no 0.319 0 0
1 22 PRO QD 2 no 100.0 45.5 2.768 6.084 3.316 5 0 yes 1.663 15 45
1 23 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 ILE QG 107 no 100.0 99.7 0.028 0.028 0.000 1 0 no 0.324 0 0
1 27 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 GLY QA 3 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ILE QG 31 no 100.0 96.2 0.035 0.037 0.001 2 0 no 0.064 0 0
1 32 ASP QB 105 yes 100.0 100.0 0.655 0.655 0.000 1 0 no 0.000 0 0
1 34 ARG QD 104 no 66.7 30.8 0.094 0.304 0.211 1 0 yes 0.816 0 9
1 34 ARG QG 124 no 60.0 23.8 2.210 9.268 7.058 1 1 yes 1.763 10 15
1 36 GLY QA 13 no 73.3 39.9 2.816 7.058 4.243 3 1 yes 3.088 15 15
1 37 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 ARG QD 102 no 33.3 0.5 0.000 0.081 0.081 1 0 yes 1.033 1 1
1 37 ARG QG 45 no 40.0 1.1 6.643 605.412 598.769 2 1 yes 27.197 20 20
1 38 VAL QG 30 no 100.0 100.0 1.111 1.111 0.000 2 0 no 0.000 0 0
1 40 ARG QD 101 no 40.0 90.6 0.124 0.137 0.013 1 0 no 0.341 0 0
1 40 ARG QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LYS QB 100 no 100.0 100.0 0.049 0.049 0.000 1 0 no 0.410 0 0
1 41 LYS QD 99 no 60.0 17.5 0.045 0.256 0.211 1 0 yes 1.017 2 3
1 41 LYS QE 16 no 46.7 0.8 14.071 1699.853 1685.782 3 2 yes 26.381 45 45
1 42 HIS QB 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 ASP QB 28 yes 100.0 93.1 1.792 1.925 0.133 2 0 no 0.419 0 0
1 44 ASP QB 123 no 66.7 3.1 0.325 10.468 10.143 1 1 yes 2.937 15 15
1 47 LEU QB 97 no 40.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 LEU QD 44 yes 100.0 23.3 3.309 14.207 10.898 2 1 yes 3.905 15 26
1 50 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 50 PRO QG 95 no 80.0 69.1 0.390 0.564 0.174 1 0 no 0.820 0 3
1 51 GLY QA 122 yes 100.0 10.2 63.013 620.410 557.396 1 1 yes 22.029 15 15
1 52 GLU QB 43 yes 100.0 28.7 1.346 4.686 3.340 2 1 yes 1.417 5 5
1 54 ARG QD 121 no 73.3 28.9 0.610 2.110 1.500 1 1 yes 0.984 0 12
1 54 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 GLY QA 5 no 100.0 46.8 1.557 3.324 1.767 4 1 yes 1.495 12 27
1 56 GLU QB 1 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 LEU QD 15 no 33.3 17.5 1.054 6.037 4.983 3 2 yes 3.316 5 15
1 58 GLU QB 4 no 66.7 18.4 1.099 5.966 4.867 4 1 yes 2.683 20 25
1 58 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 ILE QG 120 no 100.0 38.7 1.152 2.976 1.824 1 1 yes 1.300 15 15
1 61 VAL QG 42 no 100.0 82.1 8.363 10.187 1.824 2 1 yes 1.456 15 15
1 62 GLU QB 27 yes 100.0 86.9 1.250 1.439 0.189 2 0 no 0.482 0 0
1 62 GLU QG 26 no 66.7 39.6 0.180 0.456 0.276 2 0 no 0.896 0 5
1 63 MET QG 92 no 86.7 91.0 0.020 0.021 0.002 1 0 no 0.170 0 0
1 64 LEU QB 119 no 100.0 17.0 17.535 102.967 85.431 1 1 yes 8.131 15 15
1 64 LEU QD 91 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 GLY QA 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 VAL QG 24 yes 100.0 99.9 1.404 1.405 0.001 2 0 no 0.098 0 0
1 69 MET QB 118 no 66.7 14.4 0.120 0.833 0.713 1 1 no 0.490 0 0
1 69 MET QG 12 no 60.0 1.5 0.182 12.482 12.299 3 1 yes 3.502 23 30
1 70 GLU QB 41 no 40.0 26.8 0.476 1.773 1.297 2 1 yes 1.404 3 3
1 70 GLU QG 117 yes 80.0 13.3 0.110 0.822 0.713 1 1 yes 1.165 6 11
1 71 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 72 LEU QB 6 yes 100.0 38.3 0.968 2.525 1.557 4 2 yes 1.498 13 15
1 72 LEU QD 11 no 100.0 100.0 0.351 0.351 0.000 3 1 no 0.000 0 0
1 73 ASP QB 116 no 100.0 100.0 0.892 0.892 0.000 1 1 no 0.000 0 0
1 74 TYR QB 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 75 GLY QA 40 no 33.3 1.1 0.983 86.414 85.431 2 1 yes 9.952 15 15
1 77 LEU QD 39 no 66.7 10.2 49.292 483.318 434.027 2 1 yes 16.511 30 30
1 81 GLY QA 88 no 100.0 97.3 0.116 0.120 0.003 1 0 no 0.088 0 0
1 82 ASP QB 87 yes 100.0 100.0 0.137 0.137 0.000 1 0 no 0.000 0 0
1 83 GLU QB 23 no 100.0 100.0 0.089 0.089 0.000 2 0 no 0.524 0 1
1 83 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 85 LEU QD 22 yes 100.0 10.6 2.690 25.450 22.760 2 0 yes 4.825 19 30
1 87 CYS QB 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 89 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 92 TRP QB 83 yes 100.0 62.8 3.536 5.633 2.097 1 0 yes 1.651 14 15
1 94 ASP QB 14 no 66.7 29.8 0.310 1.041 0.731 3 2 yes 1.117 2 15
1 95 GLU QB 46 no 0.0 0.0 0.000 0.731 0.731 2 2 no 0.278 0 0
1 95 GLU QG 21 no 60.0 32.4 0.232 0.716 0.485 2 0 yes 1.089 8 10
1 97 TYR QB 82 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.042 0 0
1 99 ILE QG 81 no 80.0 2.2 0.184 8.398 8.214 1 0 yes 2.922 15 15
1 103 PRO QD 80 no 53.3 93.1 0.005 0.005 0.000 1 0 no 0.050 0 0
1 105 GLY QA 79 no 100.0 74.9 1.406 1.877 0.471 1 0 yes 0.714 0 15
1 108 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 108 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 112 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 112 GLU QG 75 no 53.3 14.6 0.481 3.288 2.807 1 0 yes 2.862 5 8
1 113 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 114 VAL QG 38 no 100.0 96.8 2.131 2.201 0.070 2 1 no 0.346 0 0
1 115 ILE QG 37 no 100.0 92.8 0.902 0.972 0.070 2 1 no 0.346 0 0
1 117 GLY QA 7 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 118 ARG QD 36 no 100.0 55.9 0.305 0.545 0.241 2 1 no 0.455 0 0
1 119 PRO QG 10 yes 100.0 55.3 0.450 0.814 0.364 3 1 yes 1.272 2 3
1 121 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 121 ARG QD 72 yes 86.7 6.2 23.946 384.955 361.009 1 0 yes 20.337 15 15
1 121 ARG QG 115 yes 100.0 4.7 9.529 200.938 191.409 1 1 yes 12.166 15 15
1 122 CYS QB 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 123 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 126 GLU QG 69 yes 86.7 99.5 0.157 0.158 0.001 1 0 no 0.103 0 0
1 131 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 132 TYR QB 67 no 73.3 78.2 0.728 0.931 0.203 1 0 yes 1.193 9 11
1 141 PRO QB 114 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.010 0 0
1 142 VAL QG 113 yes 100.0 100.0 2.173 2.173 0.000 1 1 no 0.010 0 0
1 144 TRP QB 35 no 93.3 52.9 1.369 2.587 1.219 2 1 yes 2.406 5 15
1 145 PRO QD 112 no 53.3 85.1 0.056 0.066 0.010 1 1 no 0.000 0 0
1 145 PRO QG 66 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 147 LYS QD 65 yes 100.0 97.1 0.190 0.196 0.006 1 0 no 0.250 0 0
1 149 ILE QG 64 no 100.0 8.1 0.099 1.222 1.123 1 0 yes 1.150 15 15
1 150 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 152 TYR QB 62 no 93.3 68.9 0.009 0.013 0.004 1 0 no 0.128 0 0
1 153 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 154 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 154 LEU QD 60 yes 100.0 66.0 0.187 0.283 0.096 1 0 no 0.444 0 0
1 158 SER QB 34 no 100.0 4.4 15.422 354.272 338.849 2 1 yes 21.655 30 30
1 159 LEU QD 59 no 53.3 0.6 1.923 337.577 335.655 1 0 yes 21.332 15 15
1 160 GLY QA 19 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.057 0 0
1 162 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 163 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 163 LYS QD 56 yes 100.0 94.8 0.242 0.255 0.013 1 0 no 0.447 0 0
1 163 LYS QG 111 no 60.0 1.7 8.154 466.493 458.339 1 1 yes 22.638 15 15
1 164 VAL QG 55 no 66.7 3.4 11.510 333.611 322.102 1 0 yes 21.374 15 15
1 165 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 166 VAL QG 53 no 100.0 3.0 16.085 534.300 518.214 1 0 yes 28.046 10 13
1 168 ARG QB 52 no 100.0 3.5 12.544 353.547 341.003 1 0 yes 21.852 15 15
1 168 ARG QD 18 yes 100.0 2.5 16.475 647.725 631.250 2 0 yes 21.363 30 30
1 168 ARG QG 51 yes 100.0 3.6 10.875 304.255 293.381 1 0 yes 20.331 15 15
1 172 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 172 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 178 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 181 HIS QB 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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