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 |
|
|
440231 |
2k7z   |
15932 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k7z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 124
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 8.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 37.151
_Stereo_assign_list.Total_e_high_states 374.886
_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 11 LYS QB 120 no 95.0 99.2 0.899 0.906 0.007 2 0 no 0.230 0 0
1 11 LYS QG 119 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.455 0 0
1 12 VAL QG 32 no 100.0 0.0 0.000 0.015 0.015 8 2 no 0.291 0 0
1 14 GLN QG 71 no 100.0 0.0 0.000 0.025 0.025 4 0 no 0.438 0 0
1 17 SER QB 70 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.163 0 0
1 19 PRO QB 118 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.317 0 0
1 22 TYR QD 40 no 100.0 99.5 18.957 19.044 0.087 7 2 no 0.746 0 1
1 22 TYR QE 117 no 60.0 96.5 1.621 1.680 0.058 2 0 no 0.981 0 1
1 24 LEU QB 69 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.107 0 0
1 24 LEU QD 31 no 0.0 0.0 0.000 0.009 0.009 8 2 no 0.186 0 0
1 26 ILE QG 79 no 100.0 98.6 1.416 1.437 0.020 3 0 no 0.633 0 1
1 27 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ASN QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ASN QD 115 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.615 0 1
1 33 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 33 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ARG QH1 112 no 100.0 0.0 0.000 0.018 0.018 2 0 no 0.463 0 0
1 37 LYS QG 111 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.328 0 0
1 38 VAL QG 67 no 0.0 0.0 0.000 0.028 0.028 4 0 no 0.344 0 0
1 41 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QD 13 no 100.0 99.3 3.159 3.180 0.021 11 0 no 0.282 0 0
1 45 ARG QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ARG QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 52 LEU QB 66 no 100.0 0.0 0.000 0.023 0.023 4 0 no 0.480 0 0
1 61 PHE QD 37 no 70.0 41.2 5.510 13.386 7.876 7 0 yes 3.371 43 50
1 61 PHE QE 78 no 30.0 18.9 0.269 1.418 1.149 3 0 yes 1.404 12 19
1 62 GLU QB 47 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.255 0 0
1 63 GLU QG 12 no 100.0 90.8 1.424 1.569 0.145 11 0 no 0.736 0 4
1 64 LEU QD 35 no 100.0 0.0 0.000 3.784 3.784 8 6 yes 2.983 16 19
1 66 PHE QD 52 no 50.0 10.6 0.903 8.526 7.622 5 2 yes 3.699 19 27
1 66 PHE QE 107 no 50.0 12.3 0.746 6.072 5.325 2 0 yes 3.985 16 17
1 67 GLU QB 24 no 100.0 94.5 1.077 1.139 0.062 9 2 no 0.746 0 2
1 72 ASP QB 65 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.142 0 0
1 74 CYS QB 64 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.479 0 0
1 76 VAL QG 5 no 95.0 0.0 0.000 0.061 0.061 16 8 no 0.404 0 0
1 77 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 TYR QD 14 no 100.0 99.9 41.379 41.434 0.055 11 1 no 0.345 0 0
1 80 TYR QE 39 no 100.0 99.9 30.693 30.730 0.037 7 2 no 0.480 0 0
1 83 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 TYR QD 29 no 100.0 99.9 21.235 21.255 0.020 8 1 no 0.223 0 0
1 86 TYR QE 15 no 100.0 99.9 41.629 41.661 0.033 11 2 no 0.323 0 0
1 88 LEU QB 23 no 100.0 100.0 2.008 2.009 0.000 9 2 no 0.066 0 0
1 88 LEU QD 105 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.164 0 0
1 89 MET QB 9 no 100.0 97.4 1.067 1.095 0.028 12 0 no 0.291 0 0
1 89 MET QG 6 no 100.0 95.8 2.972 3.100 0.129 15 3 no 0.430 0 0
1 91 HIS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 CYS QB 61 no 0.0 0.0 0.000 0.011 0.011 4 0 no 0.219 0 0
1 97 PHE QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 PHE QD 124 no 75.0 60.7 0.912 1.504 0.592 1 0 yes 2.014 3 5
1 100 CYS QB 60 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.151 0 0
1 104 HIS QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 ASP QB 59 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.109 0 0
1 107 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 ILE QG 46 no 100.0 0.0 0.000 0.036 0.036 6 0 no 0.397 0 0
1 111 TYR QB 99 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.382 0 0
1 111 TYR QD 58 no 85.0 90.2 0.981 1.088 0.106 4 0 yes 1.375 1 1
1 114 ASP QB 57 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.223 0 0
1 116 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.043 0 0
1 116 GLN QG 21 no 100.0 0.0 0.000 0.029 0.029 10 4 no 0.337 0 0
1 121 TYR QB 38 no 100.0 99.6 2.552 2.563 0.011 7 1 no 0.342 0 0
1 121 TYR QD 77 no 100.0 99.9 2.302 2.305 0.003 3 0 no 0.180 0 0
1 121 TYR QE 121 no 100.0 99.9 2.599 2.602 0.003 2 1 no 0.164 0 0
1 123 LEU QD 1 no 100.0 99.7 5.662 5.681 0.019 22 3 no 0.240 0 0
1 125 SER QB 98 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.175 0 0
1 129 GLY QA 17 no 100.0 98.5 5.350 5.432 0.082 10 0 no 0.616 0 1
1 130 LEU QB 28 no 100.0 99.7 4.402 4.415 0.013 8 0 no 0.255 0 0
1 130 LEU QD 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.096 0 0
1 131 LYS QG 36 no 100.0 99.7 1.959 1.965 0.005 7 0 no 0.170 0 0
1 135 LEU QB 97 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.249 0 0
1 135 LEU QD 45 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.136 0 0
1 139 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 139 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 VAL QG 8 no 0.0 0.0 0.000 0.007 0.007 12 0 no 0.192 0 0
1 143 PHE QD 44 no 100.0 100.0 8.483 8.484 0.001 6 0 no 0.105 0 0
1 143 PHE QE 11 no 100.0 99.9 47.462 47.491 0.029 12 4 no 0.250 0 0
1 156 ILE QG 30 no 95.0 96.1 0.672 0.699 0.027 8 2 no 0.595 0 1
1 157 PRO QB 94 no 100.0 99.6 2.312 2.322 0.010 2 0 no 0.238 0 0
1 157 PRO QD 7 no 100.0 99.4 4.444 4.470 0.026 13 4 no 0.527 0 1
1 158 VAL QG 22 no 100.0 99.7 1.708 1.712 0.004 9 2 no 0.294 0 0
1 159 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 163 GLU QB 92 no 100.0 0.0 0.000 0.052 0.052 2 0 no 0.591 0 2
1 167 TYR QD 51 no 100.0 80.7 3.667 4.547 0.880 5 0 yes 1.045 7 18
1 167 TYR QE 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 168 LEU QD 27 no 100.0 0.0 0.000 0.090 0.090 8 0 no 0.547 0 1
1 170 MET QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 172 LEU QD 20 no 100.0 0.0 0.000 0.018 0.018 10 4 no 0.412 0 0
1 176 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 179 TYR QD 43 no 70.0 57.3 6.733 11.754 5.020 6 0 yes 3.825 46 50
1 179 TYR QE 76 no 70.0 68.0 5.907 8.692 2.785 3 0 yes 3.553 29 32
1 183 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 187 LEU QD 16 no 0.0 0.0 0.000 0.036 0.036 10 0 no 0.567 0 1
1 212 LEU QD 19 no 0.0 0.0 0.000 0.010 0.010 10 2 no 0.250 0 0
1 213 CYS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 216 LEU QD 50 no 100.0 99.5 4.537 4.559 0.022 5 0 no 0.280 0 0
1 217 ARG QD 26 no 100.0 0.0 0.000 0.014 0.014 8 0 no 0.391 0 0
1 217 ARG QG 55 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.147 0 0
1 220 CYS QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
1 221 PRO QD 49 no 100.0 0.0 0.000 0.018 0.018 6 4 no 0.000 0 0
1 221 PRO QG 87 no 100.0 0.0 0.000 0.056 0.056 2 0 no 0.510 0 1
1 222 ARG QB 18 no 100.0 95.6 0.605 0.633 0.028 10 2 no 0.518 0 1
1 222 ARG QD 122 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.063 0 0
1 223 GLY QA 54 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.200 0 0
1 225 ASP QB 34 no 100.0 0.0 0.000 0.018 0.018 8 4 no 0.387 0 0
1 227 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.015 0 0
1 227 LEU QD 33 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.131 0 0
1 230 LEU QB 86 no 0.0 0.0 0.000 0.023 0.023 2 0 no 0.483 0 0
1 230 LEU QD 72 no 100.0 0.0 0.000 0.008 0.008 4 2 no 0.226 0 0
1 233 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 255 PHE QB 25 no 100.0 95.9 0.994 1.037 0.043 8 0 no 0.255 0 0
1 257 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 257 LEU QD 4 no 100.0 99.7 9.003 9.027 0.024 17 1 no 0.309 0 0
1 258 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 258 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 259 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 260 LYS QG 3 no 100.0 97.1 4.341 4.471 0.130 19 2 no 0.510 0 1
1 261 LEU QD 2 no 100.0 99.6 4.980 5.000 0.020 19 1 no 0.232 0 0
1 262 VAL QG 10 no 100.0 0.0 0.000 0.026 0.026 12 4 no 0.387 0 0
1 263 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 263 PHE QD 42 no 100.0 99.9 15.041 15.053 0.012 6 0 no 0.298 0 0
1 263 PHE QE 41 no 100.0 99.9 11.344 11.359 0.016 6 0 no 0.384 0 0
1 264 PRO QB 75 no 100.0 99.5 1.821 1.829 0.009 3 0 no 0.362 0 0
1 265 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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