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 |
|
|
549611 |
2lxr   |
18692 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lxr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 124
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 4.8
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 4.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 125.740
_Stereo_assign_list.Total_e_high_states 1254.145
_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 LYS QB 58 no 100.0 100.0 6.606 6.608 0.001 7 2 no 0.100 0 0
1 2 LYS QD 107 no 100.0 100.0 1.195 1.195 0.000 2 2 no 0.027 0 0
1 2 LYS QE 111 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 LYS QG 97 no 100.0 99.9 1.202 1.203 0.001 2 1 no 0.081 0 0
1 3 ARG QB 30 no 100.0 99.8 4.140 4.148 0.008 11 3 no 0.189 0 0
1 3 ARG QD 110 no 25.0 100.0 0.008 0.008 0.000 1 0 no 0.000 0 0
1 3 ARG QG 106 no 100.0 97.5 0.266 0.273 0.007 2 2 no 0.189 0 0
1 4 PHE QB 21 no 100.0 84.5 1.594 1.886 0.292 13 6 no 0.197 0 0
1 4 PHE QD 28 yes 100.0 100.0 60.850 60.851 0.001 12 10 no 0.066 0 0
1 4 PHE QE 10 yes 100.0 92.8 78.306 84.355 6.049 16 11 no 0.063 0 0
1 5 ASP QB 63 no 100.0 100.0 2.063 2.064 0.001 6 1 no 0.059 0 0
1 6 LEU QB 82 no 100.0 99.5 1.651 1.659 0.008 4 3 no 0.264 0 0
1 6 LEU QD 15 no 100.0 73.5 19.948 27.132 7.184 15 12 no 0.020 0 0
1 7 ARG QB 75 no 100.0 99.8 5.109 5.121 0.012 5 3 no 0.262 0 0
1 7 ARG QD 105 no 100.0 99.7 1.501 1.505 0.004 2 2 no 0.192 0 0
1 7 ARG QG 93 no 100.0 99.4 0.786 0.790 0.005 3 3 no 0.220 0 0
1 8 PRO QD 92 no 100.0 99.4 0.250 0.251 0.001 3 3 no 0.111 0 0
1 9 LEU QB 45 no 100.0 100.0 4.046 4.046 0.000 10 7 no 0.071 0 0
1 9 LEU QD 12 no 100.0 90.3 12.197 13.510 1.313 16 13 no 0.114 0 0
1 10 LYS QB 90 no 100.0 99.7 0.517 0.519 0.001 3 2 no 0.097 0 0
1 10 LYS QD 89 no 100.0 100.0 4.041 4.041 0.000 3 2 no 0.017 0 0
1 10 LYS QE 109 no 80.0 100.0 0.409 0.409 0.000 1 0 no 0.000 0 0
1 10 LYS QG 74 no 100.0 99.5 0.376 0.378 0.002 5 3 no 0.097 0 0
1 13 ILE QG 71 no 100.0 100.0 1.613 1.614 0.001 6 5 no 0.063 0 0
1 14 PHE QB 55 no 100.0 99.9 6.173 6.177 0.004 8 6 no 0.115 0 0
1 14 PHE QD 39 no 100.0 100.0 39.771 39.772 0.001 10 3 no 0.082 0 0
1 14 PHE QE 73 no 100.0 100.0 12.689 12.691 0.002 5 3 no 0.090 0 0
1 15 GLU QB 27 no 100.0 99.8 4.199 4.206 0.008 12 9 no 0.175 0 0
1 15 GLU QG 85 no 100.0 99.8 0.752 0.753 0.001 4 4 no 0.094 0 0
1 16 ARG QB 49 no 100.0 100.0 5.357 5.358 0.001 9 4 no 0.067 0 0
1 16 ARG QD 104 no 100.0 100.0 1.620 1.620 0.000 2 2 no 0.008 0 0
1 16 ARG QG 124 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.001 0 0
1 17 LEU QB 11 no 100.0 65.7 18.656 28.406 9.750 16 13 no 0.043 0 0
1 17 LEU QD 6 no 100.0 88.7 47.070 53.068 5.998 17 14 no 0.009 0 0
1 18 GLU QB 19 no 100.0 47.6 9.643 20.277 10.634 14 10 no 0.099 0 0
1 18 GLU QG 62 no 100.0 99.9 5.843 5.850 0.007 7 7 no 0.197 0 0
1 19 GLU QB 23 no 100.0 95.1 9.378 9.860 0.482 13 8 no 0.057 0 0
1 19 GLU QG 56 no 100.0 100.0 2.643 2.643 0.001 8 7 no 0.044 0 0
1 20 LEU QB 17 no 100.0 100.0 4.682 4.683 0.002 14 7 no 0.053 0 0
1 20 LEU QD 54 no 100.0 100.0 0.041 0.041 0.000 8 6 no 0.003 0 0
1 21 ILE QG 20 no 100.0 56.8 11.299 19.908 8.609 13 5 no 0.023 0 0
1 22 GLU QB 16 no 100.0 100.0 5.250 5.252 0.002 14 5 no 0.099 0 0
1 22 GLU QG 80 no 70.0 99.2 0.733 0.739 0.006 4 1 no 0.225 0 0
1 23 LYS QB 42 no 100.0 100.0 7.718 7.721 0.003 10 5 no 0.074 0 0
1 23 LYS QD 123 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 24 GLU QB 40 no 100.0 100.0 4.103 4.103 0.000 10 4 no 0.017 0 0
1 24 GLU QG 96 no 100.0 100.0 0.458 0.458 0.000 2 1 no 0.000 0 0
1 25 MET QB 44 no 100.0 99.5 4.071 4.090 0.019 10 7 no 0.264 0 0
1 25 MET QG 69 no 100.0 90.4 0.110 0.122 0.012 6 4 no 0.264 0 0
1 26 GLN QB 68 no 100.0 100.0 6.196 6.198 0.002 6 4 no 0.159 0 0
1 26 GLN QG 103 no 35.0 99.1 0.006 0.006 0.000 2 2 no 0.025 0 0
1 27 PRO QD 122 no 100.0 100.0 0.476 0.476 0.000 1 1 no 0.000 0 0
1 27 PRO QG 121 no 100.0 100.0 2.968 2.968 0.000 1 1 no 0.022 0 0
1 28 ASN QB 52 no 100.0 100.0 3.498 3.499 0.000 8 4 no 0.032 0 0
1 29 GLU QB 34 no 100.0 99.9 9.198 9.209 0.012 11 5 no 0.261 0 0
1 29 GLU QG 120 no 100.0 100.0 1.118 1.118 0.000 1 1 no 0.000 0 0
1 30 VAL QG 65 no 100.0 100.0 2.067 2.067 0.000 6 2 no 0.000 0 0
1 32 ILE QG 64 no 100.0 99.3 2.240 2.255 0.016 6 2 no 0.360 0 0
1 33 PHE QB 5 no 100.0 80.4 12.657 15.739 3.081 19 13 no 0.123 0 0
1 33 PHE QD 2 yes 100.0 100.0 100.023 100.027 0.004 24 15 no 0.069 0 0
1 33 PHE QE 25 yes 100.0 100.0 37.234 37.235 0.000 12 6 no 0.043 0 0
1 34 MET QB 51 no 100.0 98.0 2.684 2.739 0.055 8 3 no 0.591 0 1
1 35 PHE QB 41 no 100.0 96.7 9.461 9.783 0.322 10 5 yes 1.388 4 4
1 35 PHE QD 22 no 100.0 100.0 73.967 73.976 0.009 13 7 no 0.161 0 0
1 35 PHE QE 4 no 100.0 100.0 97.265 97.311 0.046 22 13 no 0.360 0 0
1 36 GLU QB 59 no 100.0 99.3 1.566 1.576 0.011 7 3 no 0.216 0 0
1 36 GLU QG 119 no 100.0 100.0 1.164 1.164 0.000 1 1 no 0.000 0 0
1 37 VAL QG 86 no 100.0 100.0 2.991 2.992 0.001 3 0 no 0.128 0 0
1 39 ASP QB 118 no 40.0 100.0 0.020 0.020 0.000 1 1 no 0.000 0 0
1 40 PHE QB 24 no 100.0 94.2 1.759 1.868 0.109 13 9 no 0.564 0 1
1 40 PHE QD 61 no 65.0 53.1 9.867 18.590 8.723 7 5 yes 2.505 29 36
1 40 PHE QE 70 no 65.0 57.4 13.943 24.302 10.359 6 5 yes 3.530 22 23
1 41 SER QB 81 no 100.0 80.4 1.685 2.096 0.410 4 2 no 0.027 0 0
1 42 ASN QB 60 no 100.0 99.7 7.543 7.568 0.024 7 4 no 0.313 0 0
1 43 ILE QG 37 no 100.0 99.9 4.247 4.252 0.005 11 7 no 0.172 0 0
1 44 PRO QB 95 no 100.0 100.0 1.267 1.267 0.000 2 1 no 0.000 0 0
1 44 PRO QD 117 no 100.0 100.0 0.459 0.459 0.000 1 1 no 0.019 0 0
1 44 PRO QG 116 no 100.0 99.9 3.092 3.094 0.002 1 1 no 0.071 0 0
1 45 LYS QB 36 no 100.0 99.9 3.889 3.893 0.004 11 6 no 0.086 0 0
1 45 LYS QD 77 no 100.0 53.2 16.324 30.656 14.332 5 5 no 0.086 0 0
1 45 LYS QG 102 no 100.0 100.0 1.150 1.150 0.000 2 2 no 0.004 0 0
1 46 SER QB 18 no 100.0 58.7 11.301 19.263 7.962 14 9 no 0.094 0 0
1 48 GLU QB 57 no 100.0 100.0 3.565 3.565 0.000 7 1 no 0.025 0 0
1 48 GLU QG 88 no 100.0 100.0 0.322 0.322 0.000 3 2 no 0.000 0 0
1 49 PHE QB 46 no 100.0 97.1 3.417 3.517 0.101 10 8 no 0.060 0 0
1 49 PHE QD 38 yes 100.0 89.7 52.650 58.701 6.050 11 8 no 0.061 0 0
1 49 PHE QE 84 yes 100.0 100.0 20.479 20.479 0.000 4 4 no 0.006 0 0
1 50 ILE QG 13 no 100.0 100.0 12.212 12.214 0.002 15 8 no 0.057 0 0
1 51 GLN QB 94 no 100.0 100.0 0.914 0.914 0.000 2 0 no 0.034 0 0
1 52 SER QB 87 no 100.0 98.6 0.155 0.157 0.002 3 1 no 0.072 0 0
1 53 LYS QB 115 no 100.0 100.0 1.354 1.355 0.000 1 1 no 0.040 0 0
1 53 LYS QD 114 no 100.0 100.0 1.287 1.287 0.000 1 1 no 0.040 0 0
1 55 HIS QB 7 no 100.0 100.0 5.304 5.307 0.003 16 3 no 0.101 0 0
1 56 GLU QB 50 no 100.0 99.9 1.088 1.089 0.001 9 5 no 0.091 0 0
1 56 GLU QG 101 no 100.0 100.0 0.230 0.230 0.000 2 2 no 0.003 0 0
1 57 LEU QB 32 no 100.0 99.9 5.130 5.138 0.008 11 4 no 0.288 0 0
1 57 LEU QD 1 no 100.0 83.2 42.228 50.725 8.497 28 16 no 0.086 0 0
1 58 LEU QB 33 no 100.0 100.0 10.197 10.201 0.005 11 5 no 0.184 0 0
1 58 LEU QD 43 no 100.0 100.0 11.940 11.940 0.000 10 7 no 0.000 0 0
1 59 ASN QB 67 no 100.0 97.1 2.294 2.362 0.068 6 3 no 0.641 0 2
1 60 SER QB 108 no 100.0 99.8 0.413 0.414 0.001 1 0 no 0.097 0 0
1 61 LEU QB 14 no 100.0 99.4 7.446 7.492 0.046 15 9 no 0.481 0 0
1 61 LEU QD 9 no 100.0 100.0 13.307 13.313 0.006 16 11 no 0.201 0 0
1 62 ARG QB 72 no 100.0 99.9 2.195 2.197 0.003 5 1 no 0.156 0 0
1 62 ARG QD 113 no 100.0 99.8 0.608 0.609 0.001 1 1 no 0.156 0 0
1 63 PHE QB 26 no 45.0 9.9 0.349 3.516 3.167 12 9 yes 1.346 34 34
1 63 PHE QD 53 no 65.0 45.5 4.404 9.675 5.271 8 6 yes 2.403 38 48
1 63 PHE QE 76 no 70.0 50.0 6.320 12.638 6.318 5 4 yes 3.210 36 50
1 64 ASN QB 79 no 100.0 87.0 1.145 1.316 0.171 4 1 no 0.621 0 6
1 65 GLN QB 78 no 100.0 97.0 1.570 1.619 0.049 4 1 no 0.501 0 1
1 67 ASP QB 48 no 100.0 99.5 1.336 1.343 0.007 9 4 no 0.220 0 0
1 68 TRP QB 47 no 100.0 99.6 4.760 4.777 0.017 9 4 no 0.185 0 0
1 70 ILE QG 3 no 100.0 99.9 4.514 4.518 0.004 23 15 no 0.095 0 0
1 71 VAL QG 29 no 100.0 100.0 8.442 8.442 0.000 11 1 no 0.000 0 0
1 72 VAL QG 8 no 100.0 100.0 17.465 17.465 0.000 16 6 no 0.000 0 0
1 73 ARG QB 35 no 100.0 100.0 5.417 5.417 0.000 11 6 no 0.080 0 0
1 73 ARG QD 91 no 100.0 100.0 0.584 0.584 0.000 3 3 no 0.006 0 0
1 73 ARG QG 83 no 100.0 100.0 3.637 3.637 0.001 4 4 no 0.070 0 0
1 74 LYS QB 31 no 100.0 99.8 6.497 6.510 0.014 11 4 no 0.244 0 0
1 74 LYS QD 100 no 45.0 99.9 0.615 0.616 0.001 2 2 no 0.106 0 0
1 74 LYS QE 112 no 20.0 100.0 0.061 0.061 0.000 1 1 no 0.015 0 0
1 74 LYS QG 99 no 100.0 99.1 0.834 0.841 0.007 2 2 no 0.261 0 0
1 75 LYS QB 66 no 100.0 100.0 5.782 5.783 0.000 6 3 no 0.037 0 0
1 75 LYS QG 98 no 100.0 100.0 1.680 1.680 0.000 2 2 no 0.026 0 0
stop_
save_
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