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 |
|
|
640295 |
6oqk   |
30606 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6oqk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 125
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 19.2
_Stereo_assign_list.Deassign_count 41
_Stereo_assign_list.Deassign_percentage 32.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 187.466
_Stereo_assign_list.Total_e_high_states 314.425
_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 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLU QB 76 no 70.0 11.0 0.024 0.216 0.192 5 0 yes 1.072 1 2
1 4 PHE QB 62 no 100.0 0.0 0.000 0.032 0.032 6 0 no 0.314 0 0
1 5 SER QB 96 no 70.0 47.3 0.033 0.069 0.036 4 0 no 0.465 0 0
1 6 GLU QB 95 no 100.0 73.2 0.422 0.576 0.154 4 0 yes 1.113 1 2
1 7 GLU QB 67 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 76.8 0.945 1.231 0.286 4 1 yes 1.445 1 3
1 8 CYS QB 7 yes 100.0 33.7 18.060 53.656 35.596 12 1 yes 5.688 35 62
1 9 MET QB 41 no 100.0 99.6 0.030 0.030 0.000 8 1 no 0.034 0 0
1 9 MET QG 125 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 10 HIS QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 GLY QA 116 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.117 0 0
1 13 GLY QA 93 no 100.0 100.0 0.050 0.050 0.000 4 0 no 0.385 0 0
1 15 ASN QB 75 no 100.0 0.0 0.000 0.002 0.002 5 0 no 0.132 0 0
1 18 GLY QA 92 no 0.0 0.0 0.000 0.072 0.072 4 0 no 0.390 0 0
1 19 LYS QG 37 no 70.0 54.3 0.111 0.204 0.093 8 0 no 0.657 0 4
1 20 ILE QG 36 no 100.0 86.0 0.026 0.031 0.004 8 0 no 0.234 0 0
1 21 SER QB 19 yes 90.0 44.8 0.253 0.565 0.312 10 0 yes 1.172 1 3
1 22 LYS QB 124 no 60.0 96.2 0.062 0.065 0.002 1 0 no 0.117 0 0
1 24 MET QB 27 yes 100.0 87.3 1.512 1.732 0.220 10 5 no 0.140 0 0
1 24 MET QG 26 no 90.0 22.4 1.739 7.766 6.028 10 4 yes 3.178 19 27
1 25 SER QB 74 no 90.0 27.8 0.018 0.065 0.047 5 0 no 0.222 0 0
1 26 GLY QA 61 yes 100.0 100.0 1.612 1.612 0.000 6 0 no 0.000 0 0
1 27 LEU QB 2 no 100.0 59.2 1.413 2.387 0.974 15 2 yes 1.086 1 17
1 27 LEU QD 17 no 50.0 84.4 0.664 0.787 0.123 11 6 no 0.533 0 1
1 28 GLU QB 50 no 100.0 97.0 0.862 0.889 0.027 7 0 no 0.397 0 0
1 29 CYS QB 54 no 100.0 69.1 2.279 3.298 1.019 7 1 yes 1.175 2 14
1 30 GLN QB 23 no 70.0 80.6 0.611 0.758 0.147 10 1 no 0.909 0 2
1 30 GLN QE 35 no 100.0 40.3 4.705 11.664 6.960 9 3 yes 2.669 21 27
1 30 GLN QG 5 yes 100.0 53.3 1.858 3.485 1.627 13 7 yes 2.003 7 11
1 32 TRP QB 25 no 100.0 85.1 0.051 0.059 0.009 10 3 no 0.112 0 0
1 34 SER QB 14 no 90.0 67.1 2.712 4.041 1.329 11 2 yes 1.234 2 10
1 35 GLN QB 16 no 100.0 50.7 4.414 8.712 4.297 11 3 yes 2.511 10 10
1 35 GLN QE 45 no 90.0 21.1 1.084 5.147 4.063 8 3 yes 2.012 18 26
1 37 PRO QB 86 yes 100.0 82.8 0.784 0.946 0.163 5 2 no 0.908 0 3
1 37 PRO QD 85 no 100.0 72.5 12.251 16.890 4.640 5 2 yes 2.707 10 10
1 37 PRO QG 104 yes 100.0 77.0 7.254 9.417 2.163 3 0 yes 2.184 7 12
1 38 HIS QB 60 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.163 0 0
1 40 HIS QB 28 no 100.0 99.7 0.147 0.148 0.000 9 0 no 0.068 0 0
1 41 GLY QA 31 yes 100.0 81.8 0.179 0.218 0.040 9 1 no 0.296 0 0
1 42 TYR QB 13 no 100.0 100.0 0.280 0.280 0.000 11 2 no 0.016 0 0
1 43 ILE QG 49 no 20.0 27.7 0.137 0.495 0.358 7 0 yes 1.233 2 3
1 44 PRO QB 53 no 100.0 16.3 0.003 0.019 0.016 7 1 no 0.362 0 0
1 44 PRO QD 73 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 44 PRO QG 55 no 10.0 76.8 0.010 0.014 0.003 7 4 no 0.177 0 0
1 46 LYS QB 22 yes 100.0 89.8 2.820 3.141 0.320 10 1 no 0.675 0 5
1 46 LYS QG 52 no 10.0 2.5 0.010 0.398 0.388 7 1 no 0.977 0 5
1 47 PHE QB 40 no 100.0 98.0 0.109 0.111 0.002 8 1 no 0.149 0 0
1 48 PRO QB 103 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 48 PRO QD 33 no 100.0 0.0 0.000 0.018 0.018 9 2 no 0.356 0 0
1 48 PRO QG 84 yes 100.0 86.4 0.711 0.823 0.112 5 2 no 0.791 0 2
1 49 ASN QB 72 no 100.0 0.0 0.000 0.021 0.021 5 0 no 0.189 0 0
1 50 LYS QB 66 no 100.0 96.8 0.807 0.834 0.027 6 1 no 0.204 0 0
1 50 LYS QG 34 no 70.0 52.9 0.208 0.393 0.185 9 3 no 0.704 0 4
1 51 ASN QB 91 no 100.0 100.0 0.018 0.018 0.000 4 0 no 0.000 0 0
1 52 LEU QB 83 no 100.0 99.8 0.417 0.418 0.001 5 2 no 0.071 0 0
1 52 LEU QD 4 no 100.0 90.6 3.767 4.156 0.389 13 5 yes 1.394 1 1
1 53 LYS QB 21 no 100.0 91.8 2.299 2.504 0.205 10 1 no 0.818 0 1
1 53 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 54 LYS QB 3 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.024 0 0
1 54 LYS QG 70 no 100.0 100.0 0.549 0.549 0.000 6 2 no 0.000 0 0
1 55 ASN QB 18 no 50.0 21.0 0.052 0.245 0.194 10 0 no 0.675 0 4
1 56 TYR QB 48 no 100.0 76.5 0.050 0.066 0.015 7 0 no 0.134 0 0
1 57 CYS QB 30 no 80.0 55.3 0.775 1.401 0.626 9 1 yes 0.997 0 11
1 58 ARG QB 82 yes 80.0 60.3 1.195 1.981 0.787 5 2 yes 1.457 2 4
1 58 ARG QD 39 no 20.0 5.2 0.046 0.889 0.843 8 1 yes 1.120 5 9
1 58 ARG QG 44 yes 100.0 88.4 0.397 0.449 0.052 8 3 no 0.469 0 0
1 59 ASN QB 81 yes 100.0 28.2 0.141 0.500 0.359 5 2 yes 1.018 1 6
1 60 PRO QB 101 no 70.0 68.6 0.404 0.589 0.185 4 2 no 0.704 0 4
1 60 PRO QD 51 no 100.0 10.6 0.060 0.568 0.508 7 1 yes 1.698 1 3
1 60 PRO QG 64 yes 100.0 61.7 0.748 1.214 0.465 6 1 yes 1.705 1 4
1 61 ASP QB 59 no 90.0 22.2 0.001 0.006 0.005 6 0 no 0.187 0 0
1 62 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 ASP QB 6 yes 90.0 23.8 0.767 3.223 2.456 12 0 yes 2.206 7 22
1 64 LEU QB 69 no 80.0 26.5 0.002 0.006 0.004 6 2 no 0.209 0 0
1 64 LEU QD 43 yes 90.0 99.5 0.323 0.325 0.002 8 2 no 0.131 0 0
1 65 ARG QB 78 no 100.0 97.3 0.234 0.241 0.006 5 1 no 0.143 0 0
1 65 ARG QD 100 no 60.0 20.7 0.137 0.662 0.525 4 2 yes 1.912 1 3
1 65 ARG QG 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 PRO QB 63 no 100.0 97.6 1.906 1.953 0.047 6 1 no 0.362 0 0
1 66 PRO QD 102 no 10.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 66 PRO QG 99 no 90.0 41.4 0.317 0.765 0.449 4 2 no 0.381 0 0
1 67 TRP QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 CYS QB 29 no 70.0 21.2 0.172 0.811 0.639 9 1 yes 1.130 1 4
1 69 PHE QB 47 no 100.0 0.0 0.000 0.007 0.007 7 0 no 0.105 0 0
1 72 ASP QB 42 no 100.0 17.3 0.070 0.403 0.333 8 2 yes 0.804 0 7
1 73 PRO QB 80 no 100.0 95.7 0.766 0.801 0.035 5 2 no 0.192 0 0
1 73 PRO QD 79 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 73 PRO QG 56 no 100.0 84.4 5.291 6.272 0.981 7 5 no 0.908 0 3
1 74 ASN QB 71 no 100.0 90.4 0.715 0.790 0.076 5 0 no 0.334 0 0
1 75 LYS QB 32 yes 90.0 71.1 0.570 0.803 0.232 9 2 yes 1.212 1 2
1 75 LYS QG 15 yes 100.0 85.9 1.088 1.267 0.179 11 3 no 0.732 0 3
1 76 ARG QB 46 no 100.0 7.3 0.049 0.666 0.617 7 0 yes 0.806 0 10
1 77 TRP QB 10 no 100.0 100.0 0.024 0.024 0.000 11 0 no 0.342 0 0
1 78 GLU QB 1 yes 90.0 64.9 0.301 0.464 0.163 16 3 no 0.646 0 2
1 78 GLU QG 9 no 80.0 22.7 0.341 1.504 1.163 12 4 yes 1.702 5 8
1 79 TYR QB 38 no 90.0 93.2 1.203 1.290 0.087 8 1 no 0.865 0 1
1 80 CYS QB 8 no 90.0 64.3 1.902 2.958 1.056 12 3 yes 1.869 2 10
1 81 ASP QB 20 no 100.0 22.4 4.272 19.064 14.792 10 1 yes 3.345 28 33
1 82 ILE QG 77 no 100.0 7.7 0.039 0.511 0.472 5 1 yes 1.094 1 5
1 83 PRO QB 68 no 80.0 36.9 0.523 1.415 0.893 6 2 yes 1.318 5 10
1 83 PRO QD 24 no 30.0 43.4 0.000 0.000 0.000 10 3 no 0.043 0 0
1 83 PRO QG 87 no 30.0 100.0 0.011 0.011 0.000 5 5 no 0.000 0 0
1 84 ARG QD 97 no 70.0 73.0 0.343 0.470 0.127 4 1 no 0.713 0 2
1 84 ARG QG 105 no 100.0 100.0 0.019 0.019 0.000 3 1 no 0.367 0 0
1 85 CYS QB 12 no 70.0 25.5 1.467 5.756 4.289 11 1 yes 2.413 14 32
2 11 GLU QB 114 no 100.0 99.0 1.319 1.332 0.014 2 0 no 0.372 0 0
2 12 LEU QD 57 yes 100.0 100.0 0.451 0.451 0.000 6 0 no 0.000 0 0
2 13 GLN QB 122 no 100.0 12.7 7.945 62.477 54.533 1 0 yes 8.014 10 10
2 15 LEU QB 90 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.242 0 0
2 15 LEU QD 11 no 100.0 99.5 4.926 4.950 0.024 11 1 no 0.278 0 0
2 16 LYS QD 113 no 50.0 1.3 0.265 20.141 19.876 2 0 yes 4.594 17 19
2 16 LYS QE 121 no 50.0 3.3 0.030 0.923 0.892 1 0 yes 2.110 3 3
2 16 LYS QG 120 yes 80.0 61.9 3.891 6.289 2.399 1 0 yes 2.366 7 9
2 18 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 19 ARG QB 111 yes 90.0 45.2 2.283 5.052 2.769 2 0 yes 1.832 12 16
2 19 ARG QD 110 no 20.0 37.4 0.050 0.135 0.084 2 0 no 0.605 0 2
2 19 ARG QG 109 no 90.0 69.9 0.506 0.724 0.218 2 0 yes 1.191 1 2
2 22 GLU QB 119 no 80.0 63.6 0.156 0.246 0.090 1 0 no 0.656 0 1
2 25 LEU QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 28 LEU QB 89 no 100.0 0.0 0.000 0.066 0.066 4 0 no 0.330 0 0
2 28 LEU QD 118 yes 100.0 100.0 0.107 0.107 0.000 1 0 no 0.000 0 0
2 31 GLU QB 107 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.264 0 0
2 45 LEU QB 88 no 100.0 0.0 0.000 0.051 0.051 4 0 no 0.300 0 0
2 49 LEU QD 106 no 100.0 0.0 0.000 0.022 0.022 2 0 no 0.410 0 0
stop_
save_
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