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 |
|
|
467070 |
2ku5   |
16722 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ku5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 147
_Stereo_assign_list.Swap_count 29
_Stereo_assign_list.Swap_percentage 19.7
_Stereo_assign_list.Deassign_count 34
_Stereo_assign_list.Deassign_percentage 23.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 78.979
_Stereo_assign_list.Total_e_high_states 361.254
_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 29 no 60.0 33.8 2.531 7.489 4.958 14 3 yes 2.005 16 33
1 3 VAL QG 17 no 50.0 8.5 0.370 4.366 3.996 17 7 yes 1.761 12 21
1 6 LEU QB 13 no 100.0 62.8 3.647 5.811 2.164 20 10 yes 2.062 16 23
1 6 LEU QD 5 no 70.0 47.3 5.155 10.888 5.733 37 16 yes 3.314 69 94
1 7 GLY QA 61 no 100.0 99.6 2.171 2.181 0.009 11 2 no 0.097 0 0
1 8 GLY QA 138 no 85.0 94.6 0.014 0.015 0.001 4 0 no 0.147 0 0
1 9 TYR QB 91 no 95.0 74.2 0.355 0.479 0.124 9 4 no 0.073 0 0
1 10 MET QB 111 yes 85.0 96.2 0.140 0.146 0.006 7 0 no 0.202 0 0
1 10 MET QG 79 no 85.0 67.3 0.045 0.067 0.022 9 0 no 0.243 0 0
1 11 LEU QB 31 no 95.0 83.3 3.270 3.923 0.654 14 7 no 0.303 0 0
1 11 LEU QD 9 yes 85.0 62.0 2.371 3.827 1.456 27 13 yes 1.860 10 22
1 12 GLY QA 113 yes 100.0 92.6 1.648 1.779 0.131 7 1 no 0.101 0 0
1 13 SER QB 110 no 55.0 27.8 0.020 0.073 0.052 7 0 no 0.389 0 0
1 15 MET QB 109 yes 85.0 87.3 1.679 1.923 0.244 7 0 yes 1.474 2 3
1 15 MET QG 34 no 20.0 90.7 0.107 0.118 0.011 13 0 no 0.268 0 0
1 16 SER QB 137 no 95.0 58.4 0.008 0.014 0.006 4 0 no 0.193 0 0
1 17 ARG QB 133 no 25.0 0.7 0.001 0.103 0.102 5 3 no 0.188 0 0
1 17 ARG QD 136 no 45.0 32.0 0.085 0.265 0.180 4 0 yes 1.258 3 5
1 17 ARG QG 132 no 70.0 33.4 0.145 0.434 0.289 5 2 yes 1.159 2 6
1 18 PRO QB 106 no 90.0 54.7 0.339 0.621 0.281 8 4 no 0.073 0 0
1 18 PRO QD 54 no 90.0 86.8 0.021 0.024 0.003 12 8 no 0.094 0 0
1 19 MET QG 78 no 100.0 99.8 2.470 2.475 0.005 9 0 no 0.089 0 0
1 20 ILE QG 14 no 100.0 94.9 0.878 0.925 0.047 19 5 no 0.104 0 0
1 21 HIS QB 71 no 100.0 99.7 1.029 1.032 0.003 10 0 no 0.089 0 0
1 22 PHE QB 26 no 100.0 98.0 2.407 2.457 0.050 15 6 no 0.067 0 0
1 23 GLY QA 147 no 85.0 99.7 0.313 0.314 0.001 1 0 no 0.082 0 0
1 24 ASN QD 25 no 45.0 27.4 0.225 0.822 0.596 15 4 yes 0.839 0 18
1 27 GLU QB 12 no 100.0 98.3 2.515 2.558 0.043 21 6 no 0.383 0 0
1 27 GLU QG 22 no 70.0 97.9 0.305 0.311 0.007 15 2 yes 1.397 2 6
1 28 ASP QB 135 no 45.0 31.8 0.040 0.127 0.087 4 0 yes 1.277 1 2
1 29 ARG QD 100 no 80.0 92.9 0.159 0.171 0.012 8 0 no 0.293 0 0
1 29 ARG QG 74 no 100.0 63.9 0.939 1.469 0.531 10 3 yes 1.542 4 9
1 30 TYR QB 77 no 100.0 100.0 0.023 0.023 0.000 9 0 no 0.528 0 1
1 31 TYR QB 27 no 100.0 99.9 0.986 0.987 0.001 14 0 no 0.078 0 0
1 32 ARG QB 124 no 50.0 53.3 0.278 0.522 0.244 6 1 no 0.573 0 4
1 32 ARG QD 108 no 80.0 71.1 0.284 0.399 0.115 7 0 no 0.886 0 3
1 32 ARG QG 99 yes 90.0 84.5 0.589 0.697 0.108 8 0 no 0.989 0 3
1 33 GLU QG 90 no 50.0 1.3 0.010 0.753 0.743 9 4 yes 1.141 1 3
1 34 ASN QB 123 no 20.0 61.3 0.006 0.009 0.004 6 0 no 0.108 0 0
1 34 ASN QD 33 no 80.0 97.1 0.343 0.353 0.010 13 0 no 0.419 0 0
1 35 MET QB 98 no 100.0 100.0 1.149 1.149 0.000 8 0 no 0.061 0 0
1 35 MET QG 57 no 55.0 60.0 0.320 0.533 0.213 11 0 yes 1.276 6 10
1 36 TYR QB 143 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 37 ARG QB 122 no 85.0 99.7 0.277 0.278 0.001 6 0 no 0.077 0 0
1 37 ARG QD 121 no 35.0 22.1 0.051 0.232 0.181 6 0 yes 1.465 1 1
1 37 ARG QG 70 no 60.0 60.3 0.064 0.105 0.042 10 0 no 0.437 0 0
1 38 TYR QB 140 no 95.0 92.7 0.615 0.664 0.048 4 2 no 0.000 0 0
1 39 PRO QB 60 no 100.0 75.0 0.846 1.129 0.283 11 2 no 0.098 0 0
1 39 PRO QD 67 no 100.0 74.3 1.760 2.370 0.610 11 4 no 0.088 0 0
1 39 PRO QG 89 no 100.0 85.3 3.078 3.607 0.529 9 4 no 0.094 0 0
1 40 ASN QB 144 no 40.0 20.0 0.102 0.511 0.409 2 0 yes 1.338 7 8
1 40 ASN QD 97 no 75.0 99.4 0.052 0.052 0.000 8 0 no 0.057 0 0
1 41 GLN QB 92 no 35.0 62.4 0.220 0.353 0.133 9 5 no 0.000 0 0
1 41 GLN QE 16 no 90.0 94.4 0.149 0.158 0.009 18 8 no 0.127 0 0
1 41 GLN QG 66 no 55.0 89.8 0.198 0.220 0.022 11 4 no 0.229 0 0
1 42 VAL QG 2 no 80.0 83.0 16.405 19.758 3.354 39 11 yes 2.039 18 45
1 43 TYR QB 120 no 100.0 100.0 1.468 1.469 0.000 6 0 no 0.070 0 0
1 44 TYR QB 128 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 45 ARG QB 69 no 75.0 25.3 0.012 0.048 0.036 11 8 no 0.491 0 0
1 45 ARG QD 88 no 95.0 18.0 0.000 0.001 0.001 9 4 no 0.091 0 0
1 45 ARG QG 48 yes 85.0 88.2 0.123 0.139 0.016 12 2 no 0.313 0 0
1 46 PRO QB 146 no 5.0 99.9 0.099 0.099 0.000 1 0 no 0.049 0 0
1 46 PRO QD 41 yes 95.0 99.4 0.970 0.976 0.006 13 8 no 0.079 0 0
1 46 PRO QG 145 yes 100.0 99.7 1.538 1.543 0.004 2 1 no 0.089 0 0
1 47 VAL QG 7 no 70.0 75.2 15.967 21.247 5.280 34 11 yes 2.436 41 92
1 48 SER QB 127 no 25.0 20.4 0.002 0.009 0.007 5 0 no 0.323 0 0
1 49 GLN QB 134 no 95.0 93.1 0.362 0.389 0.027 4 0 no 0.582 0 1
1 49 GLN QE 118 no 100.0 82.7 1.274 1.540 0.266 7 4 no 0.090 0 0
1 49 GLN QG 81 no 50.0 43.1 0.226 0.524 0.298 9 1 yes 1.706 1 6
1 50 TYR QB 126 yes 80.0 63.8 2.431 3.812 1.381 6 3 yes 1.241 4 10
1 51 SER QB 139 no 75.0 8.1 0.045 0.558 0.513 4 2 no 0.217 0 0
1 52 ASN QB 87 no 70.0 26.7 0.973 3.642 2.669 9 4 yes 1.397 3 6
1 52 ASN QD 40 no 100.0 58.5 0.043 0.074 0.031 13 7 no 0.696 0 3
1 53 GLN QB 53 no 100.0 97.5 0.130 0.133 0.003 12 6 no 0.104 0 0
1 53 GLN QE 42 no 100.0 99.5 2.618 2.631 0.014 13 12 no 0.104 0 0
1 53 GLN QG 52 no 65.0 7.3 0.108 1.471 1.363 12 5 yes 1.404 5 12
1 54 ASN QB 75 no 75.0 91.4 0.376 0.411 0.035 10 6 no 0.580 0 1
1 54 ASN QD 86 no 100.0 87.9 2.436 2.772 0.336 9 4 no 0.094 0 0
1 55 ASN QB 112 no 95.0 96.1 2.197 2.286 0.089 7 1 yes 1.261 1 1
1 55 ASN QD 119 no 100.0 90.3 1.173 1.299 0.126 7 5 no 0.696 0 2
1 56 PHE QB 131 no 45.0 31.8 0.209 0.656 0.448 5 1 no 0.881 0 9
1 57 VAL QG 6 no 100.0 98.0 31.724 32.358 0.634 36 12 no 0.770 0 6
1 58 HIS QB 107 yes 100.0 99.9 0.732 0.733 0.001 7 0 no 0.080 0 0
1 60 CYS QB 117 yes 95.0 97.0 0.303 0.312 0.009 7 2 no 0.302 0 0
1 61 VAL QG 4 no 100.0 96.8 26.696 27.578 0.883 37 16 no 0.135 0 0
1 62 ASN QB 24 no 100.0 99.2 0.990 0.998 0.008 15 4 no 0.108 0 0
1 62 ASN QD 116 no 100.0 99.7 1.786 1.791 0.005 7 2 no 0.090 0 0
1 65 ILE QG 65 no 15.0 52.2 0.094 0.179 0.086 11 4 no 0.083 0 0
1 66 LYS QB 28 yes 100.0 77.1 0.700 0.908 0.208 14 1 no 0.093 0 0
1 66 LYS QG 19 yes 85.0 83.6 0.891 1.065 0.174 16 3 no 0.318 0 0
1 67 GLN QB 23 no 100.0 97.3 1.913 1.967 0.054 15 3 no 0.098 0 0
1 67 GLN QE 64 no 70.0 76.5 1.568 2.049 0.481 11 4 yes 1.196 1 12
1 67 GLN QG 39 no 60.0 62.7 0.264 0.421 0.157 13 4 yes 1.018 1 3
1 68 HIS QB 44 no 100.0 89.8 0.090 0.101 0.010 12 1 no 0.291 0 0
1 70 VAL QG 11 yes 85.0 70.1 5.385 7.680 2.295 24 5 yes 2.197 13 24
1 75 LYS QB 76 no 100.0 98.9 0.586 0.592 0.006 9 0 no 0.103 0 0
1 75 LYS QG 56 no 100.0 96.4 0.186 0.193 0.007 11 0 no 0.094 0 0
1 76 GLY QA 142 no 100.0 97.9 0.046 0.047 0.001 3 0 no 0.068 0 0
1 78 ASN QB 125 no 100.0 74.2 0.029 0.039 0.010 6 2 no 0.095 0 0
1 78 ASN QD 115 no 100.0 99.8 1.014 1.016 0.002 7 2 no 0.081 0 0
1 79 PHE QB 103 yes 95.0 43.8 0.524 1.197 0.673 8 3 no 0.718 0 2
1 81 GLU QB 96 yes 100.0 99.6 2.253 2.262 0.009 8 0 no 0.098 0 0
1 81 GLU QG 21 no 80.0 85.2 1.635 1.919 0.284 15 0 yes 1.174 2 7
1 83 ASP QB 47 no 95.0 95.8 0.962 1.005 0.042 12 2 no 0.893 0 2
1 84 VAL QG 8 yes 95.0 89.4 28.159 31.515 3.356 32 6 yes 2.833 6 10
1 85 LYS QB 95 no 50.0 68.1 0.021 0.031 0.010 8 0 no 0.147 0 0
1 85 LYS QG 101 no 100.0 95.9 1.115 1.163 0.048 8 1 no 0.056 0 0
1 86 MET QB 55 no 100.0 99.8 0.661 0.662 0.002 11 0 no 0.091 0 0
1 86 MET QG 32 no 40.0 62.4 0.015 0.024 0.009 13 0 no 0.199 0 0
1 87 MET QB 46 no 85.0 96.2 1.468 1.527 0.059 12 2 no 0.489 0 0
1 87 MET QG 84 yes 90.0 92.9 0.977 1.052 0.075 9 3 no 0.868 0 2
1 88 GLU QB 73 no 25.0 37.6 0.002 0.004 0.002 10 2 no 0.168 0 0
1 88 GLU QG 30 yes 100.0 90.3 2.232 2.472 0.239 14 4 no 0.105 0 0
1 89 ARG QB 37 yes 90.0 26.1 0.163 0.624 0.461 13 3 no 0.034 0 0
1 89 ARG QD 35 no 45.0 42.0 0.241 0.574 0.333 13 2 yes 1.353 7 11
1 89 ARG QG 43 no 75.0 89.8 0.104 0.116 0.012 12 0 no 0.140 0 0
1 90 VAL QG 1 no 85.0 66.2 9.366 14.144 4.777 50 16 yes 2.427 25 49
1 91 VAL QG 3 no 85.0 89.7 17.746 19.781 2.036 37 12 yes 2.357 12 28
1 92 GLU QB 105 yes 100.0 99.3 4.083 4.112 0.030 8 4 no 0.000 0 0
1 92 GLU QG 63 yes 100.0 99.7 4.331 4.345 0.014 11 4 no 0.107 0 0
1 93 GLN QB 130 no 100.0 99.8 2.658 2.663 0.006 5 1 no 0.086 0 0
1 93 GLN QE 104 no 15.0 98.6 0.028 0.029 0.000 8 4 no 0.072 0 0
1 93 GLN QG 15 no 80.0 0.9 0.064 7.261 7.197 19 7 yes 1.435 1 5
1 94 MET QB 38 no 100.0 99.6 2.029 2.037 0.008 13 4 no 0.081 0 0
1 94 MET QG 20 yes 100.0 97.3 1.061 1.090 0.029 16 7 no 0.094 0 0
1 95 CYS QB 51 no 65.0 99.0 0.487 0.492 0.005 12 5 no 0.297 0 0
1 96 VAL QG 10 no 75.0 53.2 7.291 13.716 6.425 27 15 yes 1.921 36 56
1 98 GLN QB 59 no 95.0 98.2 0.883 0.899 0.016 11 2 no 0.097 0 0
1 98 GLN QE 62 yes 100.0 94.3 1.228 1.302 0.074 11 3 no 0.907 0 2
1 98 GLN QG 82 no 100.0 83.3 2.526 3.031 0.505 9 2 no 0.088 0 0
1 99 TYR QB 50 no 100.0 100.0 0.002 0.002 0.000 12 3 no 0.022 0 0
1 100 GLN QB 83 no 100.0 99.9 1.454 1.455 0.002 9 3 no 0.103 0 0
1 100 GLN QE 93 no 95.0 41.0 0.442 1.079 0.637 9 6 no 0.073 0 0
1 100 GLN QG 36 yes 100.0 51.6 1.638 3.174 1.535 13 3 no 0.090 0 0
1 101 LYS QG 58 yes 100.0 99.7 0.988 0.992 0.003 11 1 no 0.118 0 0
1 102 GLU QB 114 no 100.0 82.8 1.372 1.658 0.285 7 2 no 0.107 0 0
1 102 GLU QG 68 no 70.0 4.0 0.014 0.347 0.334 11 5 no 0.907 0 6
1 103 SER QB 18 no 70.0 23.8 0.039 0.163 0.124 16 2 no 0.660 0 2
1 104 GLN QE 129 no 90.0 99.7 1.345 1.349 0.004 5 1 no 0.230 0 0
1 104 GLN QG 80 no 60.0 42.6 0.018 0.042 0.024 9 1 no 0.265 0 0
1 106 TYR QB 45 no 100.0 95.9 2.848 2.969 0.121 12 2 no 0.089 0 0
1 107 TYR QB 94 yes 95.0 96.9 0.454 0.469 0.014 8 0 no 0.177 0 0
1 110 ARG QB 72 yes 100.0 91.9 2.701 2.940 0.239 10 1 no 0.095 0 0
1 111 ARG QB 85 no 95.0 98.3 0.418 0.425 0.007 9 4 no 0.093 0 0
1 111 ARG QD 49 yes 85.0 21.5 0.537 2.500 1.963 12 3 yes 1.639 5 7
1 111 ARG QG 102 no 75.0 86.9 0.701 0.806 0.105 8 2 no 0.819 0 3
1 112 SER QB 141 no 60.0 61.4 0.003 0.005 0.002 3 0 no 0.084 0 0
stop_
save_
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