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 |
|
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407041 |
1xyw   |
6383 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xyw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 144
_Stereo_assign_list.Swap_count 29
_Stereo_assign_list.Swap_percentage 20.1
_Stereo_assign_list.Deassign_count 39
_Stereo_assign_list.Deassign_percentage 27.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 57.616
_Stereo_assign_list.Total_e_high_states 319.658
_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 VAL QG 127 no 80.0 58.1 0.902 1.551 0.649 5 1 no 0.788 0 2
1 2 VAL QG 112 no 35.0 7.5 0.123 1.642 1.519 7 1 yes 2.273 10 26
1 5 LEU QB 17 yes 100.0 94.4 6.316 6.688 0.372 17 7 no 0.103 0 0
1 5 LEU QD 15 yes 100.0 95.7 0.497 0.519 0.022 17 5 no 0.154 0 0
1 6 GLY QA 135 no 85.0 84.2 0.079 0.093 0.015 3 0 no 0.398 0 0
1 7 GLY QA 136 no 55.0 26.3 0.010 0.037 0.027 2 0 no 0.308 0 0
1 8 TYR QB 88 no 100.0 99.9 0.240 0.240 0.000 9 1 no 0.050 0 0
1 9 MET QB 105 no 55.0 59.3 0.002 0.004 0.001 8 0 no 0.214 0 0
1 10 LEU QB 39 yes 95.0 98.8 2.186 2.213 0.027 13 4 no 0.079 0 0
1 10 LEU QD 8 no 20.0 7.9 0.131 1.656 1.526 28 13 yes 1.885 6 27
1 11 GLY QA 68 no 100.0 94.6 2.249 2.377 0.128 10 1 no 0.088 0 0
1 12 SER QB 126 no 75.0 68.0 0.024 0.035 0.011 5 0 no 0.212 0 0
1 14 MET QG 36 no 95.0 98.9 1.348 1.363 0.015 13 3 no 0.314 0 0
1 15 SER QB 118 no 60.0 7.3 0.002 0.025 0.023 6 0 no 0.305 0 0
1 16 ARG QD 117 no 55.0 10.1 0.005 0.054 0.049 6 0 no 0.629 0 1
1 16 ARG QG 121 yes 85.0 64.9 0.648 0.998 0.350 6 1 yes 1.519 2 6
1 17 PRO QB 45 no 100.0 73.0 1.094 1.499 0.405 13 7 no 0.070 0 0
1 17 PRO QD 25 no 100.0 86.9 0.962 1.107 0.145 15 9 yes 1.079 1 2
1 17 PRO QG 23 no 95.0 95.6 3.110 3.255 0.145 16 9 no 0.075 0 0
1 18 LEU QB 97 no 65.0 76.0 0.435 0.573 0.138 9 3 yes 0.852 0 22
1 18 LEU QD 11 no 65.0 39.6 0.403 1.017 0.614 20 8 yes 1.643 7 23
1 19 ILE QG 70 yes 95.0 92.2 0.392 0.425 0.033 10 2 no 0.543 0 1
1 20 HIS QB 83 no 90.0 84.8 1.004 1.185 0.180 9 0 yes 1.412 1 3
1 21 PHE QB 110 no 90.0 82.4 0.616 0.748 0.132 8 3 no 0.201 0 0
1 22 GLY QA 139 no 75.0 84.8 0.271 0.319 0.048 2 1 no 0.980 0 1
1 23 ASN QD 125 no 100.0 92.5 0.101 0.109 0.008 5 0 no 0.095 0 0
1 25 TYR QB 111 no 100.0 99.0 0.843 0.852 0.009 7 0 no 0.104 0 0
1 26 GLU QB 101 no 70.0 51.1 0.276 0.540 0.264 9 5 yes 0.905 0 19
1 26 GLU QG 87 no 70.0 84.4 1.039 1.231 0.193 9 1 no 0.928 0 6
1 27 ASP QB 104 no 100.0 99.7 1.005 1.008 0.003 8 0 no 0.078 0 0
1 28 ARG QG 108 no 60.0 3.2 0.019 0.587 0.568 8 2 yes 1.197 2 7
1 29 TYR QB 103 no 100.0 99.9 0.514 0.514 0.001 8 0 no 0.063 0 0
1 30 TYR QB 63 no 100.0 99.9 0.499 0.499 0.001 10 0 no 0.071 0 0
1 31 ARG QB 59 no 100.0 99.8 3.336 3.342 0.006 11 5 no 0.084 0 0
1 31 ARG QD 78 yes 100.0 97.5 0.162 0.166 0.004 10 5 no 0.089 0 0
1 31 ARG QG 33 yes 100.0 95.8 1.761 1.838 0.077 14 6 no 0.077 0 0
1 31 ARG QH2 144 no 65.0 67.4 0.637 0.945 0.308 1 1 no 0.077 0 0
1 32 GLU QG 58 no 95.0 84.9 3.126 3.685 0.558 11 4 yes 1.388 6 11
1 33 ASN QB 115 no 40.0 28.3 0.093 0.327 0.235 7 2 no 0.907 0 12
1 33 ASN QD 28 no 40.0 88.2 0.849 0.963 0.114 14 2 no 0.422 0 0
1 34 MET QB 86 yes 100.0 80.5 0.288 0.358 0.070 9 1 no 0.433 0 0
1 34 MET QG 67 no 65.0 78.8 1.642 2.083 0.441 10 1 yes 1.610 10 33
1 35 TYR QB 131 yes 100.0 99.1 0.608 0.614 0.006 4 0 no 0.087 0 0
1 36 ARG QB 114 no 100.0 95.3 0.251 0.263 0.012 7 2 no 0.376 0 0
1 36 ARG QD 129 yes 90.0 67.1 1.523 2.272 0.748 5 2 yes 1.266 3 3
1 36 ARG QG 107 no 25.0 26.6 0.132 0.497 0.364 8 1 yes 1.549 4 5
1 36 ARG QH2 143 yes 100.0 85.9 0.440 0.512 0.072 1 1 no 0.000 0 0
1 38 PRO QB 69 yes 100.0 90.4 3.918 4.336 0.418 10 2 no 0.102 0 0
1 38 PRO QD 41 no 100.0 89.5 2.212 2.471 0.259 13 5 no 0.109 0 0
1 38 PRO QG 102 no 75.0 34.9 0.059 0.169 0.110 9 7 no 0.472 0 0
1 39 ASN QB 77 no 50.0 33.0 0.225 0.681 0.457 10 4 yes 1.170 4 9
1 39 ASN QD 96 no 75.0 86.4 0.344 0.398 0.054 9 3 no 0.109 0 0
1 40 GLN QB 22 no 70.0 17.7 0.074 0.420 0.345 16 7 no 0.376 0 0
1 40 GLN QE 46 no 100.0 99.1 3.012 3.038 0.026 13 10 no 0.299 0 0
1 40 GLN QG 20 no 25.0 36.2 0.234 0.646 0.412 16 3 no 0.215 0 0
1 41 VAL QG 5 no 90.0 81.1 18.149 22.386 4.237 35 8 yes 2.397 16 26
1 42 TYR QB 124 no 100.0 99.9 1.303 1.304 0.001 5 0 no 0.084 0 0
1 43 TYR QB 132 no 100.0 100.0 0.014 0.014 0.000 4 1 no 0.521 0 1
1 44 ARG QB 76 no 100.0 99.0 0.330 0.334 0.003 10 4 no 0.193 0 0
1 44 ARG QD 120 no 75.0 75.6 0.615 0.814 0.199 6 1 yes 1.051 1 5
1 44 ARG QG 62 yes 100.0 99.8 2.251 2.256 0.005 10 0 no 0.099 0 0
1 45 PRO QB 44 no 100.0 91.0 3.201 3.518 0.317 13 6 no 0.088 0 0
1 45 PRO QD 43 no 40.0 50.9 0.290 0.570 0.280 13 6 yes 1.307 2 5
1 45 PRO QG 138 no 100.0 100.0 0.041 0.041 0.000 2 1 no 0.797 0 1
1 46 VAL QG 7 no 70.0 29.0 1.885 6.495 4.611 32 13 yes 2.068 36 63
1 47 ASP QB 99 no 85.0 85.2 0.834 0.978 0.144 9 4 no 0.088 0 0
1 48 GLN QB 134 no 75.0 40.3 0.100 0.248 0.148 3 0 no 0.824 0 5
1 48 GLN QE 81 no 75.0 25.4 0.109 0.430 0.321 10 7 no 0.797 0 2
1 49 TYR QB 119 no 100.0 99.9 2.948 2.951 0.003 6 1 no 0.075 0 0
1 50 ASN QB 140 no 30.0 85.9 0.013 0.015 0.002 2 2 no 0.000 0 0
1 50 ASN QD 133 no 85.0 84.6 0.854 1.010 0.156 4 3 yes 1.169 1 3
1 51 ASN QB 31 yes 100.0 99.4 0.730 0.734 0.004 14 5 no 0.089 0 0
1 51 ASN QD 80 no 100.0 99.7 3.357 3.368 0.011 10 6 no 0.098 0 0
1 52 GLN QB 122 yes 90.0 82.5 0.645 0.782 0.137 6 3 yes 1.319 1 3
1 52 GLN QE 19 no 100.0 84.2 3.814 4.531 0.717 17 11 no 0.714 0 2
1 52 GLN QG 75 yes 90.0 87.0 2.079 2.390 0.310 10 4 yes 1.450 2 4
1 53 ASN QB 79 yes 100.0 97.2 0.370 0.380 0.011 10 6 no 0.091 0 0
1 53 ASN QD 116 no 100.0 97.5 0.164 0.169 0.004 7 3 no 0.089 0 0
1 55 PHE QB 106 no 100.0 99.7 2.938 2.947 0.009 8 1 no 0.089 0 0
1 56 VAL QG 4 no 100.0 99.3 20.084 20.232 0.148 39 12 no 0.122 0 0
1 58 ASP QB 123 no 100.0 98.8 0.854 0.865 0.010 5 0 no 0.087 0 0
1 59 CYS QB 57 no 100.0 97.7 0.752 0.770 0.018 11 4 no 0.521 0 1
1 60 VAL QG 6 no 100.0 100.0 22.289 22.297 0.009 35 10 no 0.115 0 0
1 61 ASN QB 38 no 100.0 97.8 0.345 0.353 0.008 13 4 no 0.086 0 0
1 61 ASN QD 49 no 100.0 99.5 3.691 3.710 0.019 12 4 no 0.107 0 0
1 62 ILE QG 54 yes 100.0 95.3 0.241 0.253 0.012 11 1 no 0.094 0 0
1 64 VAL QG 3 no 50.0 2.8 0.481 17.094 16.612 40 12 yes 2.825 89 139
1 65 LYS QB 24 no 100.0 88.3 1.129 1.278 0.149 15 1 no 0.082 0 0
1 65 LYS QG 40 no 95.0 1.9 0.078 4.041 3.963 13 5 no 0.068 0 0
1 66 GLN QB 92 no 100.0 99.7 1.573 1.578 0.005 9 2 no 0.089 0 0
1 66 GLN QE 50 no 100.0 99.0 1.124 1.136 0.012 12 6 no 0.114 0 0
1 66 GLN QG 30 yes 100.0 99.0 1.326 1.339 0.013 14 4 no 0.091 0 0
1 67 HIS QB 82 no 90.0 88.3 0.128 0.145 0.017 9 0 no 0.410 0 0
1 69 VAL QG 9 yes 95.0 94.1 2.209 2.349 0.140 23 4 yes 1.034 1 2
1 74 LYS QB 53 no 85.0 85.4 1.988 2.327 0.340 11 0 yes 1.387 3 4
1 74 LYS QG 34 yes 85.0 86.7 0.411 0.474 0.063 13 0 no 0.621 0 2
1 75 GLY QA 141 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.065 0 0
1 77 ASN QB 113 no 65.0 58.2 0.239 0.410 0.171 7 2 no 0.664 0 2
1 77 ASN QD 85 no 95.0 73.9 0.318 0.430 0.112 9 1 yes 1.437 1 1
1 78 PHE QB 56 no 100.0 88.3 1.222 1.384 0.162 11 2 yes 1.224 1 3
1 80 GLU QB 91 no 100.0 98.9 0.897 0.907 0.010 9 2 no 0.127 0 0
1 80 GLU QG 95 yes 95.0 95.4 0.290 0.305 0.014 9 3 no 0.211 0 0
1 82 ASP QB 61 no 60.0 99.6 0.331 0.332 0.001 10 0 no 0.099 0 0
1 83 ILE QG 55 no 60.0 70.8 0.313 0.442 0.129 11 2 no 0.278 0 0
1 84 LYS QB 26 no 100.0 99.0 0.628 0.635 0.006 14 1 no 0.086 0 0
1 84 LYS QG 66 yes 100.0 93.6 0.923 0.987 0.064 10 1 no 0.071 0 0
1 85 MET QB 84 no 100.0 99.9 1.359 1.360 0.002 9 1 no 0.000 0 0
1 85 MET QG 35 no 75.0 33.1 0.110 0.332 0.222 13 2 yes 1.060 2 5
1 86 MET QB 21 no 50.0 61.0 1.453 2.382 0.929 16 5 no 0.248 0 0
1 86 MET QG 13 yes 85.0 41.5 1.854 4.467 2.613 18 11 yes 1.421 5 10
1 87 GLU QB 74 no 100.0 99.9 1.326 1.328 0.001 10 3 no 0.070 0 0
1 87 GLU QG 29 no 100.0 98.3 1.544 1.570 0.027 14 4 no 0.098 0 0
1 88 ARG QB 14 no 90.0 94.0 1.210 1.288 0.077 17 3 no 0.679 0 4
1 88 ARG QD 73 no 65.0 76.0 0.548 0.721 0.173 10 3 yes 1.320 1 1
1 88 ARG QG 27 no 90.0 78.2 0.580 0.742 0.161 14 2 no 0.976 0 6
1 88 ARG QH1 137 no 90.0 54.8 1.043 1.904 0.861 2 1 yes 1.689 7 13
1 88 ARG QH2 142 no 100.0 100.0 0.019 0.019 0.000 1 1 no 0.000 0 0
1 89 VAL QG 2 no 95.0 94.3 31.967 33.894 1.927 42 18 yes 2.251 12 15
1 90 VAL QG 1 no 100.0 96.3 28.321 29.402 1.081 42 15 yes 1.496 11 14
1 92 GLN QB 12 no 100.0 99.7 2.662 2.670 0.008 20 12 no 0.105 0 0
1 92 GLN QE 42 no 100.0 97.6 0.899 0.921 0.022 13 6 no 0.105 0 0
1 92 GLN QG 10 no 100.0 99.8 2.713 2.720 0.007 20 8 no 0.089 0 0
1 93 MET QG 16 no 65.0 36.3 0.119 0.327 0.208 17 7 no 0.871 0 6
1 94 CYS QB 18 yes 100.0 100.0 1.692 1.692 0.001 17 9 no 0.079 0 0
1 95 ILE QG 32 yes 100.0 100.0 1.099 1.099 0.000 14 6 no 0.000 0 0
1 97 GLN QB 48 no 90.0 96.6 1.646 1.704 0.058 12 4 no 0.451 0 0
1 97 GLN QE 60 no 95.0 94.6 2.465 2.605 0.140 11 9 no 0.586 0 1
1 97 GLN QG 100 no 70.0 71.3 0.153 0.214 0.061 9 5 yes 1.106 1 3
1 98 TYR QB 65 no 100.0 99.1 1.104 1.114 0.010 10 1 no 0.095 0 0
1 99 GLN QB 94 no 100.0 96.7 0.435 0.450 0.015 9 3 no 0.172 0 0
1 99 GLN QE 98 no 90.0 91.6 2.231 2.435 0.204 9 4 yes 1.430 2 2
1 99 GLN QG 72 yes 90.0 74.6 0.277 0.371 0.094 10 3 no 0.652 0 2
1 100 ARG QB 93 no 100.0 93.2 2.187 2.348 0.160 9 3 no 0.087 0 0
1 100 ARG QD 90 no 70.0 54.5 0.597 1.095 0.498 9 2 yes 1.198 6 29
1 100 ARG QG 47 no 95.0 83.1 0.450 0.542 0.092 12 3 yes 1.024 1 2
1 101 GLU QB 37 yes 75.0 54.1 0.143 0.264 0.121 13 4 no 0.158 0 0
1 101 GLU QG 51 no 85.0 61.9 0.612 0.988 0.376 12 7 yes 1.044 1 6
1 102 SER QB 71 no 90.0 91.2 0.095 0.104 0.009 10 3 no 0.378 0 0
1 103 GLU QG 130 no 15.0 15.1 0.011 0.073 0.062 4 0 no 0.581 0 2
1 105 TYR QB 109 no 100.0 83.1 1.706 2.053 0.347 8 3 no 0.071 0 0
1 106 TYR QB 64 no 100.0 99.6 3.288 3.303 0.015 10 1 no 0.110 0 0
1 107 GLN QB 89 no 55.0 62.2 0.406 0.653 0.247 9 2 yes 0.794 0 27
1 107 GLN QE 128 yes 95.0 98.8 0.118 0.120 0.001 5 2 no 0.085 0 0
1 108 ARG QB 52 no 70.0 65.3 0.428 0.655 0.227 11 0 yes 1.518 6 12
stop_
save_
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