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 |
|
|
543015 |
2lpi   |
18261 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lpi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 145
_Stereo_assign_list.Swap_count 41
_Stereo_assign_list.Swap_percentage 28.3
_Stereo_assign_list.Deassign_count 30
_Stereo_assign_list.Deassign_percentage 20.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 104.144
_Stereo_assign_list.Total_e_high_states 299.662
_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 6 HIS QB 121 no 50.0 1.3 0.003 0.219 0.216 5 0 no 0.696 0 9
1 9 PRO QB 113 no 100.0 100.0 0.015 0.015 0.000 6 0 no 0.000 0 0
1 9 PRO QD 75 no 100.0 80.2 1.124 1.402 0.278 10 0 no 0.627 0 10
1 9 PRO QG 74 no 95.0 97.2 0.265 0.273 0.008 10 0 no 0.242 0 0
1 10 TRP QB 18 no 100.0 19.5 0.790 4.057 3.267 20 10 yes 1.270 2 4
1 13 PRO QD 34 no 100.0 94.7 0.830 0.877 0.046 15 0 no 0.312 0 0
1 13 PRO QG 112 no 100.0 72.1 0.450 0.624 0.174 6 0 no 0.896 0 3
1 14 GLY QA 139 yes 100.0 98.2 0.636 0.648 0.012 2 0 no 0.222 0 0
1 15 LEU QB 24 no 25.0 50.7 0.001 0.003 0.001 17 1 no 0.076 0 0
1 15 LEU QD 5 no 70.0 83.6 16.309 19.507 3.198 33 4 yes 2.384 118 182
1 17 GLU QB 95 no 100.0 89.7 0.241 0.269 0.028 8 3 no 0.236 0 0
1 17 GLU QG 137 no 45.0 19.1 0.120 0.629 0.509 3 2 yes 0.812 0 11
1 18 ASN QB 44 yes 100.0 93.9 1.205 1.284 0.079 14 2 no 0.434 0 0
1 18 ASN QD 19 yes 100.0 75.1 3.532 4.703 1.171 19 3 no 0.149 0 0
1 19 PHE QB 36 no 100.0 49.6 2.829 5.707 2.878 15 2 no 0.011 0 0
1 20 MET QB 90 no 10.0 33.6 0.002 0.007 0.004 8 0 no 0.208 0 0
1 20 MET QG 66 no 85.0 38.4 0.016 0.042 0.026 11 2 no 0.718 0 1
1 21 ASN QB 45 yes 100.0 98.3 2.832 2.880 0.048 14 3 no 0.198 0 0
1 21 ASN QD 52 no 100.0 89.6 1.143 1.275 0.133 13 4 no 0.716 0 4
1 22 SER QB 63 yes 95.0 65.3 0.405 0.620 0.215 11 0 yes 1.605 1 2
1 23 PHE QB 42 no 100.0 89.3 0.058 0.065 0.007 14 0 no 0.300 0 0
1 24 MET QG 83 no 80.0 67.1 0.438 0.653 0.215 9 0 yes 1.273 2 2
1 25 GLN QG 100 no 40.0 63.6 0.141 0.221 0.080 7 0 no 0.382 0 0
1 26 GLY QA 120 no 95.0 51.9 0.002 0.004 0.002 5 0 no 0.078 0 0
1 27 LEU QB 9 no 100.0 99.0 0.075 0.076 0.001 23 8 no 0.051 0 0
1 27 LEU QD 1 no 45.0 30.7 3.543 11.546 8.003 63 17 yes 2.702 64 136
1 28 SER QB 105 yes 95.0 79.2 0.316 0.399 0.083 7 2 no 0.673 0 1
1 29 SER QB 50 yes 85.0 80.2 0.429 0.535 0.106 13 1 no 0.890 0 2
1 30 MET QB 101 no 100.0 90.2 2.115 2.344 0.229 7 1 no 0.034 0 0
1 30 MET QG 12 no 100.0 83.1 5.043 6.071 1.028 21 3 yes 1.042 1 2
1 31 PRO QB 119 yes 100.0 98.9 0.616 0.623 0.007 5 0 no 0.165 0 0
1 31 PRO QD 118 no 95.0 89.2 0.092 0.103 0.011 5 0 no 0.725 0 3
1 31 PRO QG 134 no 85.0 78.9 0.321 0.407 0.086 3 0 no 0.411 0 0
1 32 GLY QA 106 no 100.0 99.8 0.240 0.241 0.000 7 3 no 0.066 0 0
1 33 PHE QB 88 no 100.0 77.9 0.753 0.966 0.213 9 4 no 0.000 0 0
1 36 SER QB 76 no 55.0 28.3 0.900 3.179 2.279 10 1 yes 2.204 8 14
1 37 GLN QB 22 no 100.0 0.0 0.000 0.000 0.000 17 0 no 0.000 0 0
1 37 GLN QE 87 yes 85.0 56.5 2.503 4.430 1.928 9 4 no 0.723 0 4
1 37 GLN QG 123 no 45.0 43.4 0.047 0.108 0.061 5 1 no 0.706 0 2
1 38 LEU QB 29 yes 95.0 96.2 0.658 0.684 0.026 16 3 no 0.569 0 1
1 38 LEU QD 6 no 60.0 15.5 1.539 9.926 8.386 32 11 yes 2.343 52 114
1 39 ASP QB 55 no 100.0 54.9 0.012 0.021 0.009 12 0 no 0.072 0 0
1 40 ASP QB 23 yes 95.0 93.1 0.953 1.024 0.070 17 1 no 0.542 0 1
1 41 MET QB 28 yes 95.0 64.1 1.399 2.181 0.782 16 2 no 0.576 0 3
1 41 MET QG 58 no 85.0 39.0 1.180 3.024 1.844 12 3 no 0.729 0 8
1 44 ILE QG 21 yes 100.0 99.6 0.353 0.355 0.002 17 0 no 0.106 0 0
1 46 GLN QE 104 yes 100.0 74.2 1.706 2.299 0.593 7 2 no 0.908 0 1
1 46 GLN QG 128 yes 95.0 93.5 0.899 0.961 0.062 4 1 no 0.970 0 1
1 47 SER QB 145 yes 95.0 84.2 0.201 0.238 0.038 1 0 no 0.867 0 1
1 48 MET QB 111 no 80.0 43.6 0.009 0.020 0.012 6 0 no 0.234 0 0
1 48 MET QG 127 no 95.0 63.4 0.526 0.830 0.304 4 0 yes 1.140 1 8
1 49 VAL QG 2 no 100.0 98.6 26.098 26.464 0.366 46 11 yes 0.852 0 23
1 50 GLN QE 31 yes 100.0 97.2 0.146 0.150 0.004 16 8 no 0.162 0 0
1 50 GLN QG 59 no 95.0 94.3 1.218 1.292 0.074 12 8 no 0.897 0 1
1 52 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 53 GLN QB 81 yes 100.0 100.0 0.110 0.110 0.000 9 0 no 0.000 0 0
1 53 GLN QE 60 no 100.0 98.3 0.088 0.089 0.001 12 10 no 0.461 0 0
1 53 GLN QG 32 yes 100.0 94.3 0.855 0.907 0.052 16 10 no 0.244 0 0
1 54 SER QB 115 no 100.0 95.9 2.139 2.230 0.091 6 2 no 0.292 0 0
1 55 LEU QB 65 no 55.0 77.4 0.162 0.210 0.047 11 2 yes 0.592 0 10
1 55 LEU QD 17 no 55.0 20.5 2.124 10.384 8.260 20 5 yes 2.417 56 67
1 58 GLN QB 56 no 100.0 88.4 0.209 0.236 0.027 12 1 no 0.067 0 0
1 58 GLN QE 107 no 70.0 25.7 0.998 3.887 2.888 7 7 yes 1.077 1 10
1 58 GLN QG 51 no 45.0 1.7 0.005 0.264 0.260 13 3 no 0.495 0 0
1 59 GLY QA 144 no 100.0 100.0 0.019 0.019 0.000 1 0 no 0.000 0 0
1 60 ARG QB 43 no 100.0 18.4 0.745 4.043 3.297 14 2 no 0.493 0 0
1 60 ARG QG 131 yes 100.0 90.2 2.652 2.940 0.289 4 2 no 0.018 0 0
1 62 SER QB 133 no 60.0 69.5 0.812 1.167 0.356 3 0 yes 1.452 2 7
1 65 LYS QB 80 no 95.0 90.5 0.048 0.053 0.005 9 0 no 0.241 0 0
1 66 LEU QB 77 no 95.0 68.1 0.046 0.068 0.022 10 2 no 0.279 0 0
1 66 LEU QD 7 no 65.0 35.5 2.898 8.158 5.260 28 11 yes 3.184 21 37
1 67 GLN QE 73 no 60.0 56.7 0.232 0.410 0.177 10 0 no 0.990 0 4
1 69 LEU QB 57 no 95.0 40.4 0.042 0.105 0.063 12 2 no 0.407 0 0
1 69 LEU QD 38 yes 75.0 68.4 6.942 10.144 3.202 15 5 yes 1.987 11 19
1 70 ASN QB 27 no 100.0 87.3 1.992 2.283 0.290 16 1 yes 1.143 1 5
1 70 ASN QD 136 yes 95.0 59.5 0.820 1.378 0.558 3 1 no 0.000 0 0
1 71 MET QG 13 yes 95.0 97.3 1.942 1.995 0.053 21 4 no 0.495 0 0
1 72 ARG QB 143 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 72 ARG QG 110 no 50.0 44.8 0.057 0.127 0.070 6 0 no 0.523 0 1
1 73 PHE QB 72 yes 100.0 100.0 0.106 0.106 0.000 10 0 no 0.000 0 0
1 75 SER QB 26 no 30.0 3.6 0.018 0.506 0.488 16 1 yes 0.906 0 19
1 76 SER QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 MET QB 41 yes 90.0 89.2 0.279 0.313 0.034 14 0 no 0.598 0 1
1 77 MET QG 71 no 100.0 68.4 0.011 0.016 0.005 10 0 no 0.308 0 0
1 79 GLU QG 40 no 75.0 80.9 0.022 0.027 0.005 14 0 no 0.085 0 0
1 80 ILE QG 49 no 50.0 100.0 0.010 0.010 0.000 13 1 no 0.000 0 0
1 83 SER QB 117 no 30.0 42.3 0.014 0.033 0.019 5 0 no 0.433 0 0
1 84 GLU QB 54 no 45.0 69.5 0.004 0.005 0.002 12 0 no 0.043 0 0
1 85 GLU QB 99 no 55.0 12.1 0.056 0.466 0.410 7 0 yes 1.571 3 5
1 86 GLY QA 126 no 5.0 43.6 0.000 0.000 0.000 4 0 no 0.034 0 0
1 89 SER QB 142 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 90 LEU QB 141 no 90.0 99.9 1.672 1.673 0.001 2 1 no 0.141 0 0
1 90 LEU QD 3 no 65.0 56.8 6.503 11.447 4.944 38 7 yes 2.599 27 49
1 93 LYS QB 85 no 5.0 100.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 93 LYS QD 109 no 90.0 45.0 0.026 0.057 0.031 6 0 no 0.660 0 2
1 93 LYS QE 20 yes 75.0 4.8 0.119 2.497 2.377 19 6 yes 2.257 4 16
1 93 LYS QG 53 yes 90.0 71.6 0.440 0.614 0.175 13 5 no 0.051 0 0
1 95 SER QB 98 yes 100.0 59.6 0.276 0.464 0.187 7 0 no 0.574 0 2
1 97 ILE QG 114 no 95.0 5.2 0.000 0.003 0.002 6 2 no 0.000 0 0
1 99 SER QB 70 no 65.0 56.7 0.261 0.460 0.199 10 0 yes 0.679 0 10
1 101 MET QB 33 no 100.0 100.0 0.027 0.027 0.000 15 0 no 0.501 0 1
1 101 MET QG 16 no 95.0 88.1 0.821 0.933 0.111 20 0 no 0.598 0 2
1 102 SER QB 92 no 75.0 27.8 0.102 0.365 0.264 8 1 no 0.523 0 5
1 103 ASN QD 62 yes 100.0 97.2 2.036 2.095 0.059 11 0 no 0.641 0 1
1 105 PHE QB 93 no 60.0 71.8 0.260 0.362 0.102 8 2 no 0.690 0 2
1 106 LEU QB 11 no 60.0 82.1 1.613 1.965 0.352 22 7 yes 1.308 12 31
1 106 LEU QD 14 no 65.0 40.8 8.375 20.504 12.129 21 8 yes 2.664 54 67
1 107 GLN QB 48 yes 100.0 100.0 0.164 0.164 0.000 13 1 no 0.000 0 0
1 107 GLN QE 39 yes 100.0 96.1 3.536 3.680 0.143 15 6 no 0.410 0 0
1 110 GLY QA 130 yes 100.0 79.2 3.017 3.809 0.792 4 2 no 0.250 0 0
1 111 VAL QG 91 no 100.0 99.5 6.279 6.309 0.030 8 1 no 0.000 0 0
1 112 VAL QG 8 no 65.0 58.1 6.893 11.870 4.976 23 6 yes 2.550 36 58
1 113 ASN QB 140 no 90.0 64.9 0.121 0.186 0.065 2 1 no 0.391 0 0
1 113 ASN QD 94 no 65.0 0.9 0.014 1.614 1.600 8 3 no 0.794 0 5
1 114 GLN QB 103 no 95.0 84.0 0.018 0.021 0.003 7 2 no 0.394 0 0
1 114 GLN QE 122 no 100.0 100.0 0.029 0.029 0.000 5 1 no 0.549 0 1
1 114 GLN QG 96 yes 80.0 54.0 0.175 0.323 0.149 8 4 no 0.549 0 1
1 115 PRO QB 135 no 100.0 96.8 2.104 2.173 0.069 3 1 no 0.246 0 0
1 115 PRO QD 86 yes 100.0 100.0 0.127 0.127 0.000 9 3 no 0.301 0 0
1 116 PHE QB 102 yes 100.0 99.1 1.455 1.468 0.013 7 2 no 0.328 0 0
1 117 ILE QG 79 no 100.0 100.0 0.150 0.150 0.000 9 0 no 0.000 0 0
1 118 ASN QB 46 no 50.0 5.0 0.010 0.210 0.200 14 4 no 0.853 0 5
1 118 ASN QD 30 yes 100.0 91.0 0.888 0.976 0.087 16 4 yes 1.050 1 5
1 119 GLU QB 108 no 100.0 100.0 0.269 0.269 0.000 6 0 no 0.000 0 0
1 119 GLU QG 67 no 40.0 15.5 0.004 0.025 0.021 11 3 no 0.219 0 0
1 120 ILE QG 61 no 100.0 97.6 1.107 1.135 0.028 11 0 no 0.286 0 0
1 122 GLN QB 129 yes 100.0 58.4 1.051 1.801 0.750 4 2 no 0.435 0 0
1 122 GLN QG 116 no 90.0 92.0 0.377 0.409 0.033 5 0 no 0.506 0 1
1 123 LEU QB 64 yes 100.0 98.1 1.048 1.069 0.020 11 2 no 0.275 0 0
1 123 LEU QD 10 no 65.0 34.4 2.439 7.088 4.650 22 7 yes 2.041 18 52
1 124 VAL QG 4 no 100.0 98.5 14.902 15.127 0.225 33 1 no 0.217 0 0
1 125 SER QB 78 yes 100.0 93.2 1.474 1.582 0.108 9 0 no 0.481 0 0
1 126 MET QB 97 no 95.0 91.9 0.075 0.081 0.007 7 0 no 0.294 0 0
1 126 MET QG 69 no 75.0 36.8 0.040 0.109 0.069 10 0 no 0.231 0 0
1 127 PHE QB 35 no 100.0 87.4 3.455 3.953 0.499 15 1 no 0.329 0 0
1 129 GLN QB 84 no 75.0 45.1 0.266 0.591 0.324 9 2 no 0.206 0 0
1 129 GLN QE 89 yes 100.0 70.2 2.673 3.808 1.135 9 6 no 0.872 0 2
1 129 GLN QG 37 no 60.0 0.7 0.008 1.186 1.178 15 5 no 0.770 0 1
1 131 GLY QA 125 no 30.0 55.2 0.007 0.013 0.006 4 0 no 0.478 0 0
1 132 MET QB 68 no 95.0 94.7 2.064 2.179 0.115 10 0 yes 1.301 1 1
1 132 MET QG 15 no 70.0 4.1 0.001 0.023 0.022 20 0 no 0.393 0 0
1 133 ASN QB 124 no 75.0 47.2 0.248 0.526 0.277 5 3 no 0.735 0 2
1 133 ASN QD 132 yes 95.0 98.1 1.607 1.638 0.031 4 3 no 0.371 0 0
1 134 ASP QB 47 no 95.0 86.2 0.933 1.082 0.150 13 0 yes 1.275 1 1
1 135 VAL QG 25 no 100.0 99.4 0.222 0.224 0.001 16 0 no 0.086 0 0
stop_
save_
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