Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
409375 | 1zdv RC | 6629 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1zdv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 165
_Stereo_assign_list.Swap_count 18
_Stereo_assign_list.Swap_percentage 10.9
_Stereo_assign_list.Deassign_count 46
_Stereo_assign_list.Deassign_percentage 27.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 264.761
_Stereo_assign_list.Total_e_high_states 767.499
_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 GLN QB 151 no 35.0 11.1 0.005 0.041 0.037 5 3 no 0.680 0 1
1 2 GLN QE 161 no 100.0 0.0 0.000 0.002 0.002 3 1 no 0.087 0 0
1 2 GLN QG 129 no 70.0 68.7 1.583 2.304 0.721 8 4 yes 1.685 11 23
1 3 GLU QB 106 no 100.0 76.5 4.186 5.475 1.289 10 3 yes 1.810 11 12
1 3 GLU QG 50 no 100.0 99.3 1.083 1.091 0.007 16 7 no 0.100 0 0
1 4 LEU QB 141 no 65.0 26.3 0.005 0.018 0.013 7 5 no 0.216 0 0
1 4 LEU QD 15 no 80.0 67.9 1.610 2.372 0.762 32 19 yes 1.446 6 12
1 5 PRO QB 38 no 100.0 99.7 6.432 6.449 0.017 18 3 no 0.097 0 0
1 5 PRO QD 99 no 20.0 19.1 0.005 0.025 0.020 11 5 no 0.216 0 0
1 5 PRO QG 118 no 100.0 99.6 2.028 2.036 0.008 9 3 no 0.089 0 0
1 6 PRO QD 163 no 100.0 100.0 0.528 0.528 0.000 2 1 no 0.000 0 0
1 7 GLY QA 145 no 30.0 100.0 0.018 0.018 0.000 5 1 no 0.000 0 0
1 9 TYR QB 59 no 75.0 13.6 0.008 0.059 0.051 15 8 no 0.265 0 0
1 9 TYR QD 128 no 100.0 100.0 14.587 14.587 0.000 8 4 no 0.055 0 0
1 9 TYR QE 30 no 100.0 99.8 76.284 76.445 0.160 20 13 no 0.336 0 0
1 10 ARG QB 148 yes 85.0 92.1 0.228 0.248 0.020 5 2 no 0.407 0 0
1 10 ARG QD 55 no 70.0 49.2 1.546 3.140 1.594 15 4 no 0.721 0 2
1 10 ARG QG 85 no 85.0 83.7 1.226 1.465 0.239 12 1 no 0.646 0 2
1 11 VAL QG 2 no 100.0 95.0 24.052 25.321 1.269 55 26 yes 1.624 13 20
1 12 ASP QB 45 no 40.0 86.2 0.812 0.942 0.130 16 1 no 0.571 0 1
1 13 ILE QG 100 no 35.0 95.7 0.319 0.333 0.014 11 7 no 0.093 0 0
1 14 TYR QB 75 no 95.0 98.9 0.358 0.362 0.004 13 1 no 0.101 0 0
1 14 TYR QE 165 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 LEU QB 92 no 100.0 99.0 0.686 0.693 0.007 12 5 no 0.113 0 0
1 15 LEU QD 4 yes 75.0 36.3 2.113 5.825 3.713 47 22 yes 3.457 12 51
1 16 ASN QB 105 no 100.0 100.0 1.286 1.286 0.000 10 3 no 0.045 0 0
1 16 ASN QD 11 no 100.0 82.4 1.726 2.096 0.370 33 13 yes 1.351 4 6
1 17 ASN QB 117 no 5.0 0.0 0.000 0.078 0.078 9 3 no 0.579 0 1
1 17 ASN QD 155 no 100.0 99.7 0.897 0.900 0.003 4 1 no 0.080 0 0
1 18 GLY QA 116 no 80.0 51.1 0.044 0.085 0.042 9 3 no 0.579 0 1
1 19 TYR QB 154 no 80.0 85.1 0.011 0.013 0.002 4 1 no 0.311 0 0
1 20 MET QB 114 no 95.0 84.3 0.035 0.041 0.006 9 1 no 0.342 0 0
1 20 MET QG 12 no 100.0 99.4 5.759 5.795 0.036 32 9 no 0.155 0 0
1 23 ARG QB 142 no 100.0 70.6 0.735 1.041 0.306 6 1 no 0.078 0 0
1 23 ARG QD 112 no 40.0 93.9 0.045 0.048 0.003 9 0 no 0.125 0 0
1 23 ARG QG 144 no 95.0 89.0 0.514 0.577 0.063 5 0 yes 1.078 1 1
1 24 ASP QB 113 no 75.0 83.0 0.317 0.382 0.065 9 1 no 0.163 0 0
1 25 VAL QG 6 no 80.0 73.4 18.524 25.249 6.724 44 18 yes 2.834 35 57
1 27 PHE QB 37 no 100.0 99.4 4.630 4.660 0.030 18 3 no 0.115 0 0
1 28 ASN QB 86 no 70.0 95.4 1.712 1.793 0.082 12 2 yes 1.570 13 30
1 28 ASN QD 48 no 100.0 98.8 1.330 1.346 0.016 16 5 no 0.106 0 0
1 30 GLY QA 33 no 100.0 99.7 2.002 2.008 0.005 19 8 no 0.104 0 0
1 31 ASP QB 73 no 100.0 93.4 0.210 0.224 0.015 14 8 no 0.128 0 0
1 32 SER QB 108 no 75.0 54.1 0.649 1.200 0.551 10 4 yes 1.227 1 3
1 33 GLU QB 153 yes 100.0 77.1 0.467 0.605 0.139 4 1 no 0.105 0 0
1 33 GLU QG 127 no 50.0 80.7 1.141 1.413 0.272 8 2 yes 1.564 4 11
1 34 GLN QB 49 no 100.0 99.4 1.117 1.124 0.007 16 7 no 0.382 0 0
1 34 GLN QE 23 no 60.0 31.0 0.673 2.174 1.501 22 14 yes 1.909 6 12
1 34 GLN QG 67 yes 100.0 78.5 2.046 2.606 0.560 14 5 yes 1.746 4 8
1 35 GLY QA 47 no 100.0 100.0 1.648 1.649 0.001 16 4 no 0.071 0 0
1 36 ILE QG 40 yes 100.0 10.5 0.109 1.037 0.928 18 9 no 0.079 0 0
1 37 VAL QG 8 no 100.0 98.6 22.057 22.379 0.321 40 17 yes 0.887 0 11
1 38 PRO QB 110 no 100.0 85.2 0.197 0.231 0.034 10 5 no 0.131 0 0
1 38 PRO QD 74 yes 85.0 56.2 0.888 1.580 0.692 14 9 no 0.335 0 0
1 38 PRO QG 58 no 80.0 19.9 0.144 0.726 0.582 15 7 no 0.052 0 0
1 39 CYS QB 64 no 65.0 97.2 0.266 0.273 0.008 14 2 no 0.311 0 0
1 40 LEU QB 107 no 100.0 88.4 0.195 0.221 0.026 10 4 no 0.000 0 0
1 40 LEU QD 25 yes 75.0 54.7 2.429 4.436 2.008 21 9 yes 2.593 6 18
1 42 ARG QB 95 no 80.0 62.2 0.063 0.102 0.038 11 1 no 0.787 0 1
1 42 ARG QD 26 no 55.0 48.5 0.082 0.170 0.087 20 6 no 0.889 0 2
1 42 ARG QG 115 no 55.0 5.4 0.004 0.071 0.067 9 3 yes 1.173 1 1
1 44 GLN QB 46 no 65.0 94.4 0.394 0.417 0.023 16 4 no 0.138 0 0
1 44 GLN QE 136 no 80.0 96.4 0.453 0.470 0.017 7 2 no 0.265 0 0
1 44 GLN QG 94 no 90.0 99.0 0.318 0.321 0.003 11 0 no 0.144 0 0
1 45 LEU QB 27 no 100.0 78.6 1.574 2.002 0.428 20 8 no 0.177 0 0
1 45 LEU QD 10 no 95.0 92.9 20.189 21.738 1.549 33 11 yes 1.569 3 8
1 47 SER QB 102 yes 100.0 99.9 0.483 0.484 0.001 10 1 no 0.064 0 0
1 48 MET QB 36 no 100.0 99.1 3.599 3.634 0.034 19 9 no 0.281 0 0
1 48 MET QG 39 yes 95.0 90.0 1.683 1.869 0.187 18 7 no 0.605 0 1
1 49 GLY QA 104 no 85.0 11.3 0.113 0.998 0.885 10 3 no 0.000 0 0
1 50 LEU QB 53 no 90.0 85.4 0.022 0.026 0.004 15 3 no 0.379 0 0
1 50 LEU QD 9 yes 85.0 81.4 7.479 9.189 1.709 36 13 yes 1.878 9 28
1 51 ASN QB 20 no 25.0 3.1 0.004 0.134 0.130 23 9 yes 1.063 1 3
1 51 ASN QD 120 no 95.0 66.0 0.021 0.031 0.011 9 4 no 0.363 0 0
1 54 SER QB 29 no 90.0 65.4 1.109 1.695 0.586 20 11 no 0.958 0 3
1 55 VAL QG 5 no 65.0 55.7 10.374 18.640 8.266 44 18 yes 2.088 52 117
1 57 GLY QA 35 no 75.0 19.5 0.944 4.844 3.900 19 9 yes 1.795 5 12
1 58 MET QB 31 no 100.0 93.2 3.378 3.624 0.246 19 6 no 0.585 0 3
1 58 MET QG 14 no 100.0 90.4 1.408 1.558 0.150 32 15 no 0.161 0 0
1 59 ASN QB 126 no 60.0 3.3 0.017 0.494 0.478 8 2 yes 1.067 1 15
1 59 ASN QD 90 no 60.0 8.9 0.159 1.796 1.637 12 4 yes 1.302 2 14
1 60 LEU QB 150 no 100.0 100.0 0.002 0.002 0.000 5 3 no 0.000 0 0
1 60 LEU QD 24 no 95.0 85.7 5.546 6.469 0.924 21 9 yes 1.434 7 17
1 61 LEU QB 77 no 95.0 86.4 0.716 0.829 0.113 13 3 yes 1.290 1 2
1 61 LEU QD 16 no 55.0 40.6 3.556 8.748 5.192 30 9 yes 2.528 50 67
1 63 ASP QB 132 no 60.0 59.8 0.304 0.509 0.205 7 0 yes 0.968 0 13
1 64 ASP QB 84 no 65.0 39.5 0.160 0.405 0.245 12 0 yes 1.054 1 7
1 66 CYS QB 152 no 100.0 100.0 0.009 0.009 0.000 4 0 no 0.319 0 0
1 67 VAL QG 7 no 70.0 59.5 15.613 26.231 10.618 44 21 yes 2.451 46 75
1 68 PRO QB 76 no 100.0 87.2 3.513 4.028 0.515 13 2 no 0.213 0 0
1 68 PRO QD 52 no 100.0 82.0 1.664 2.030 0.366 16 9 no 0.237 0 0
1 68 PRO QG 62 no 100.0 95.5 1.298 1.359 0.061 14 1 no 0.102 0 0
1 69 LEU QB 56 yes 95.0 46.8 0.881 1.880 1.000 15 5 no 0.137 0 0
1 69 LEU QD 34 yes 100.0 94.7 10.189 10.759 0.570 19 9 no 0.111 0 0
1 72 MET QB 119 no 90.0 77.6 0.697 0.898 0.201 9 4 no 0.237 0 0
1 72 MET QG 57 no 35.0 1.8 0.030 1.687 1.657 15 6 no 0.641 0 1
1 73 VAL QG 1 no 65.0 37.5 10.657 28.389 17.731 70 36 yes 4.225 159 274
1 74 GLN QB 81 yes 95.0 17.3 0.197 1.142 0.945 13 6 no 0.120 0 0
1 74 GLN QE 93 no 60.0 2.1 0.158 7.561 7.404 12 7 yes 1.071 1 5
1 74 GLN QG 89 no 70.0 22.4 0.559 2.492 1.933 12 4 no 0.284 0 0
1 75 ASP QB 42 no 65.0 49.8 0.865 1.735 0.870 18 12 no 0.511 0 1
1 79 HIS QB 65 no 95.0 6.5 0.000 0.004 0.003 14 4 no 0.128 0 0
1 80 LEU QB 70 no 45.0 5.4 0.074 1.371 1.298 14 7 no 0.114 0 0
1 80 LEU QD 3 no 50.0 22.9 3.358 14.669 11.311 50 21 yes 1.912 87 150
1 81 ASP QB 22 no 60.0 11.4 0.081 0.712 0.631 22 12 no 0.184 0 0
1 82 VAL QG 82 no 100.0 97.9 0.659 0.673 0.014 13 7 no 0.120 0 0
1 83 GLY QA 135 no 100.0 96.8 0.198 0.205 0.007 7 2 no 0.102 0 0
1 84 GLN QB 60 no 100.0 55.0 0.573 1.043 0.469 15 9 yes 1.327 3 11
1 84 GLN QE 156 no 45.0 100.0 0.035 0.035 0.000 4 3 no 0.000 0 0
1 84 GLN QG 133 no 75.0 99.2 0.533 0.537 0.004 7 1 no 0.103 0 0
1 85 GLN QB 109 no 100.0 99.8 0.600 0.601 0.001 10 5 no 0.129 0 0
1 85 GLN QE 140 no 100.0 99.7 2.669 2.676 0.007 7 4 no 0.085 0 0
1 85 GLN QG 54 yes 100.0 99.0 1.492 1.508 0.016 15 4 no 0.130 0 0
1 86 ARG QB 32 no 100.0 98.1 0.600 0.611 0.011 19 7 no 0.124 0 0
1 86 ARG QD 123 no 60.0 50.5 0.484 0.959 0.475 9 5 no 0.387 0 0
1 86 ARG QG 66 no 95.0 96.2 0.894 0.929 0.035 14 5 no 0.571 0 1
1 87 LEU QB 69 no 85.0 91.5 1.320 1.442 0.122 14 7 no 0.336 0 0
1 87 LEU QD 21 no 55.0 5.4 0.521 9.632 9.111 23 12 yes 2.392 53 84
1 88 ASN QB 80 no 90.0 26.0 0.459 1.770 1.311 13 6 no 0.128 0 0
1 88 ASN QD 72 no 80.0 87.1 1.122 1.288 0.166 14 8 yes 1.716 1 1
1 89 LEU QB 96 no 100.0 83.8 1.057 1.262 0.205 11 2 no 0.060 0 0
1 89 LEU QD 17 no 75.0 61.5 5.994 9.747 3.753 28 10 yes 1.453 18 45
1 91 ILE QG 19 no 100.0 86.4 1.450 1.679 0.229 23 8 no 0.163 0 0
1 92 PRO QB 68 no 75.0 3.9 1.227 31.333 30.106 14 6 no 0.590 0 1
1 92 PRO QD 13 no 100.0 13.3 3.127 23.587 20.460 32 13 yes 3.844 52 52
1 92 PRO QG 41 no 85.0 7.6 1.986 26.033 24.047 18 11 yes 4.199 26 37
1 93 GLN QB 103 no 100.0 79.5 0.023 0.029 0.006 10 2 no 0.101 0 0
1 93 GLN QE 124 no 90.0 85.3 1.383 1.620 0.238 9 6 yes 1.779 2 2
1 93 GLN QG 138 no 85.0 85.6 2.611 3.051 0.441 7 3 no 0.685 0 4
1 95 PHE QB 44 no 100.0 77.0 1.530 1.987 0.457 17 11 yes 0.556 0 12
1 95 PHE QD 28 no 65.0 42.6 26.311 61.710 35.399 20 11 yes 4.267 127 160
1 95 PHE QE 61 no 65.0 42.8 18.045 42.150 24.105 15 12 yes 4.000 94 101
1 96 MET QB 125 no 45.0 50.8 0.123 0.243 0.119 8 1 no 0.216 0 0
1 96 MET QG 88 no 90.0 95.9 0.067 0.069 0.003 12 4 no 0.862 0 2
1 97 SER QB 122 no 80.0 67.6 1.923 2.846 0.923 9 5 yes 1.396 5 14
1 98 ASN QB 139 no 40.0 25.4 0.406 1.599 1.193 7 4 yes 1.230 1 15
1 99 ARG QB 130 yes 95.0 73.7 1.304 1.769 0.464 8 5 yes 1.061 2 11
1 99 ARG QD 164 no 10.0 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 99 ARG QG 147 no 60.0 66.9 1.019 1.523 0.504 5 2 yes 1.013 1 8
1 101 ARG QB 121 no 100.0 94.9 1.780 1.875 0.095 9 5 no 0.619 0 4
1 101 ARG QD 146 no 50.0 20.6 0.033 0.158 0.126 5 2 no 0.619 0 4
1 101 ARG QG 134 yes 80.0 91.6 0.368 0.401 0.034 7 2 no 0.564 0 2
1 102 GLY QA 149 no 50.0 76.3 0.097 0.127 0.030 5 3 no 0.475 0 0
1 103 TYR QB 91 yes 85.0 93.9 0.276 0.294 0.018 12 5 no 0.475 0 0
1 103 TYR QD 79 no 100.0 100.0 28.274 28.285 0.011 13 5 no 0.243 0 0
1 103 TYR QE 83 no 100.0 100.0 45.054 45.064 0.011 13 9 no 0.129 0 0
1 104 ILE QG 87 no 80.0 59.4 0.064 0.107 0.043 12 4 no 0.644 0 1
1 105 PRO QB 51 no 100.0 95.2 0.851 0.893 0.042 16 8 no 0.465 0 0
1 105 PRO QD 18 no 100.0 88.6 0.057 0.064 0.007 27 15 no 0.373 0 0
1 105 PRO QG 137 no 100.0 99.6 1.064 1.068 0.004 7 3 no 0.080 0 0
1 106 PRO QB 160 no 100.0 100.0 0.249 0.249 0.000 3 0 no 0.000 0 0
1 106 PRO QD 111 no 95.0 96.2 0.039 0.040 0.002 10 6 no 0.465 0 0
1 106 PRO QG 162 no 20.0 90.0 0.002 0.002 0.000 2 0 no 0.056 0 0
1 107 GLU QB 101 no 95.0 99.7 0.566 0.568 0.002 10 1 no 0.095 0 0
1 107 GLU QG 63 yes 90.0 92.3 0.251 0.272 0.021 14 2 no 0.189 0 0
1 108 LEU QB 97 no 85.0 38.0 0.013 0.034 0.021 11 4 no 0.372 0 0
1 108 LEU QD 71 no 100.0 99.7 7.854 7.875 0.020 14 8 no 0.373 0 0
1 109 TRP QB 131 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.072 0 0
1 110 ASP QB 43 no 95.0 94.4 0.813 0.862 0.049 17 8 no 0.673 0 2
1 111 PRO QB 159 no 100.0 99.9 2.911 2.912 0.001 3 0 no 0.077 0 0
1 111 PRO QD 78 no 25.0 99.5 0.129 0.130 0.001 13 5 no 0.082 0 0
1 111 PRO QG 158 no 80.0 99.7 0.140 0.141 0.000 3 0 no 0.062 0 0
1 112 GLY QA 157 no 100.0 100.0 1.787 1.787 0.001 3 0 no 0.091 0 0
1 113 ILE QG 98 no 100.0 99.8 0.683 0.684 0.001 11 5 no 0.090 0 0
1 114 ASN QB 143 no 60.0 76.7 0.139 0.182 0.042 5 0 no 0.668 0 2
stop_
save_