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 |
|
|
552817 |
2lxa   |
18669 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lxa
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 120
_Stereo_assign_list.Swap_count 41
_Stereo_assign_list.Swap_percentage 34.2
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 18.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 30.536
_Stereo_assign_list.Total_e_high_states 281.198
_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 28 no 80.0 37.4 0.759 2.028 1.270 19 12 no 0.949 0 2
1 3 HIS QB 118 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 4 LEU QB 30 no 90.0 99.7 0.299 0.300 0.001 18 7 no 0.069 0 0
1 4 LEU QD 46 no 100.0 99.4 1.310 1.319 0.009 15 11 no 0.215 0 0
1 6 LEU QB 20 yes 100.0 82.8 0.387 0.467 0.080 20 8 no 0.055 0 0
1 6 LEU QD 19 no 90.0 92.8 8.648 9.321 0.673 20 5 yes 1.412 3 7
1 7 LYS QB 49 yes 100.0 90.7 0.124 0.136 0.013 14 5 no 0.256 0 0
1 7 LYS QD 99 no 80.0 67.4 0.415 0.615 0.200 6 2 no 0.984 0 2
1 7 LYS QE 73 no 40.0 16.0 0.100 0.627 0.527 10 5 yes 1.173 2 5
1 7 LYS QG 45 no 90.0 58.0 0.140 0.242 0.102 15 10 no 0.503 0 1
1 8 LYS QB 10 yes 100.0 100.0 0.796 0.796 0.000 23 12 no 0.023 0 0
1 8 LYS QD 40 no 20.0 8.0 0.001 0.011 0.010 16 10 no 0.081 0 0
1 8 LYS QE 51 yes 100.0 100.0 2.055 2.055 0.000 14 7 no 0.000 0 0
1 8 LYS QG 13 yes 100.0 95.0 0.213 0.224 0.011 23 15 no 0.114 0 0
1 9 ILE QG 48 no 100.0 94.3 0.045 0.048 0.003 14 4 no 0.215 0 0
1 10 GLN QB 111 no 100.0 99.9 2.297 2.300 0.003 4 1 no 0.095 0 0
1 10 GLN QG 89 yes 100.0 99.9 3.083 3.085 0.002 8 3 no 0.124 0 0
1 12 PRO QB 83 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 12 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 9 7 no 0.000 0 0
1 12 PRO QG 91 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 13 LYS QB 94 yes 100.0 100.0 1.812 1.812 0.000 7 1 no 0.016 0 0
1 13 LYS QG 69 yes 100.0 25.5 1.026 4.024 2.998 11 4 yes 1.739 12 13
1 14 PHE QB 87 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 15 SER QB 78 no 50.0 44.3 0.069 0.156 0.087 9 1 no 0.450 0 0
1 16 ILE QG 29 yes 100.0 100.0 0.390 0.390 0.000 18 3 no 0.031 0 0
1 17 GLU QB 108 no 80.0 98.1 0.378 0.385 0.007 5 2 no 0.249 0 0
1 17 GLU QG 79 no 20.0 82.5 0.056 0.067 0.012 9 2 no 0.153 0 0
1 18 HIS QB 68 no 90.0 73.3 1.540 2.101 0.562 11 4 yes 1.339 1 1
1 19 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 20 PHE QB 56 no 100.0 100.0 0.255 0.255 0.000 13 3 no 0.000 0 0
1 21 SER QB 98 yes 100.0 100.0 0.436 0.436 0.000 6 1 no 0.000 0 0
1 22 PRO QB 62 yes 100.0 88.4 3.561 4.028 0.467 12 7 yes 1.529 2 2
1 22 PRO QD 72 no 100.0 94.5 0.583 0.617 0.034 11 8 no 0.536 0 1
1 22 PRO QG 105 no 100.0 96.9 3.051 3.149 0.098 6 4 no 0.000 0 0
1 23 SER QB 96 yes 90.0 86.3 1.441 1.671 0.229 7 2 yes 1.012 1 2
1 24 ASP QB 38 yes 90.0 93.8 0.164 0.175 0.011 16 6 no 0.248 0 0
1 26 ILE QG 26 yes 100.0 100.0 0.492 0.492 0.000 19 10 no 0.000 0 0
1 27 LEU QB 12 no 90.0 68.1 0.512 0.753 0.240 23 13 no 0.146 0 0
1 27 LEU QD 3 no 90.0 93.2 7.933 8.511 0.578 29 20 yes 1.144 1 2
1 28 GLN QB 35 no 70.0 72.4 0.098 0.135 0.037 17 8 no 0.036 0 0
1 28 GLN QE 66 yes 100.0 99.6 0.999 1.003 0.004 12 10 yes 1.144 2 2
1 28 GLN QG 27 no 100.0 96.0 1.478 1.539 0.061 19 12 no 0.000 0 0
1 29 ILE QG 32 no 100.0 100.0 0.058 0.058 0.000 17 3 no 0.339 0 0
1 30 LYS QB 7 yes 100.0 87.6 0.512 0.585 0.073 24 12 no 0.045 0 0
1 31 GLN QB 50 yes 100.0 67.5 6.202 9.187 2.985 14 7 yes 1.310 1 1
1 31 GLN QE 65 yes 100.0 98.4 0.238 0.242 0.004 12 8 no 0.049 0 0
1 31 GLN QG 11 yes 100.0 88.4 1.310 1.483 0.172 23 13 no 0.326 0 0
1 32 HIS QB 53 no 10.0 71.3 0.079 0.111 0.032 13 2 no 0.000 0 0
1 33 LEU QB 8 no 100.0 100.0 0.719 0.719 0.000 24 14 no 0.000 0 0
1 33 LEU QD 17 no 100.0 100.0 4.116 4.116 0.000 21 9 no 0.000 0 0
1 34 ILE QG 47 yes 100.0 99.0 0.885 0.893 0.009 14 3 no 0.109 0 0
1 35 SER QB 110 yes 90.0 94.1 4.510 4.791 0.281 5 4 no 0.965 0 2
1 36 GLU QB 34 yes 100.0 98.1 0.149 0.152 0.003 17 8 no 0.000 0 0
1 36 GLU QG 81 yes 100.0 78.2 0.233 0.298 0.065 9 3 no 0.301 0 0
1 37 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 37 GLU QG 107 no 20.0 70.4 0.197 0.279 0.083 5 2 no 0.428 0 0
1 38 LYS QB 23 no 100.0 99.8 2.233 2.239 0.005 20 11 no 0.109 0 0
1 38 LYS QD 41 yes 100.0 100.0 1.872 1.873 0.001 16 11 no 0.045 0 0
1 38 LYS QE 52 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.000 0 0
1 38 LYS QG 5 yes 100.0 100.0 0.194 0.194 0.000 26 20 no 0.301 0 0
1 40 SER QB 93 no 50.0 87.9 1.201 1.367 0.165 7 0 yes 1.777 5 5
1 41 HIS QB 61 yes 100.0 98.4 0.130 0.133 0.002 12 2 no 0.091 0 0
1 42 ILE QG 42 no 100.0 97.9 4.170 4.259 0.089 15 5 no 0.068 0 0
1 43 SER QB 88 no 50.0 32.3 0.487 1.508 1.022 8 2 yes 1.325 3 5
1 44 GLU QB 18 yes 100.0 99.8 0.874 0.876 0.001 21 10 no 0.069 0 0
1 44 GLU QG 64 no 100.0 99.4 0.229 0.230 0.001 12 8 no 0.069 0 0
1 45 ILE QG 14 no 100.0 100.0 1.336 1.336 0.000 22 7 no 0.000 0 0
1 46 LYS QB 63 yes 100.0 91.5 0.303 0.331 0.028 12 8 no 0.276 0 0
1 46 LYS QD 86 no 90.0 87.7 2.170 2.473 0.303 9 8 yes 1.418 1 2
1 46 LYS QE 114 no 90.0 88.4 0.360 0.407 0.047 4 3 no 0.686 0 1
1 46 LYS QG 77 no 90.0 98.2 0.014 0.014 0.000 10 7 no 0.000 0 0
1 47 LEU QB 22 no 100.0 100.0 0.452 0.452 0.000 20 11 no 0.000 0 0
1 47 LEU QD 6 no 90.0 89.8 10.150 11.297 1.147 24 10 yes 1.738 3 6
1 48 LEU QB 9 no 100.0 95.3 5.655 5.936 0.281 23 10 no 0.009 0 0
1 48 LEU QD 2 no 100.0 93.7 33.824 36.116 2.291 29 16 yes 1.391 4 4
1 49 LEU QB 43 no 90.0 77.3 0.127 0.164 0.037 15 7 no 0.075 0 0
1 49 LEU QD 31 no 50.0 5.3 0.186 3.511 3.326 18 10 yes 2.390 7 20
1 50 LYS QB 106 no 20.0 100.0 0.074 0.074 0.000 5 2 no 0.009 0 0
1 50 LYS QD 120 no 40.0 0.3 0.007 2.085 2.078 2 1 yes 1.166 1 2
1 50 LYS QG 113 no 80.0 39.5 0.012 0.031 0.019 4 3 no 0.417 0 0
1 51 GLY QA 82 yes 100.0 100.0 1.024 1.024 0.000 9 4 no 0.000 0 0
1 52 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 52 LYS QD 112 no 60.0 9.6 0.076 0.785 0.710 4 3 yes 1.107 2 4
1 52 LYS QG 60 yes 100.0 100.0 0.170 0.170 0.000 13 8 no 0.000 0 0
1 53 VAL QG 16 no 100.0 99.0 11.780 11.905 0.124 21 5 no 0.996 0 1
1 54 LEU QB 24 no 100.0 98.5 1.021 1.036 0.016 19 9 no 0.135 0 0
1 54 LEU QD 39 no 100.0 96.2 7.534 7.829 0.295 16 8 no 0.686 0 1
1 55 HIS QB 57 yes 90.0 89.4 1.763 1.973 0.209 13 5 yes 1.405 1 1
1 56 ASP QB 44 yes 100.0 81.1 4.400 5.422 1.022 15 8 yes 1.582 5 7
1 57 ASN QB 80 yes 80.0 36.7 0.157 0.429 0.272 9 3 no 0.698 0 2
1 57 ASN QD 104 no 100.0 100.0 0.215 0.215 0.000 6 4 no 0.000 0 0
1 58 LEU QB 37 no 100.0 97.0 7.021 7.237 0.216 16 4 no 0.043 0 0
1 58 LEU QD 25 no 100.0 99.1 16.115 16.269 0.154 19 10 no 0.257 0 0
1 59 PHE QB 55 yes 100.0 100.0 0.398 0.398 0.000 13 3 no 0.000 0 0
1 60 LEU QB 33 yes 100.0 94.1 1.459 1.550 0.091 17 7 no 0.949 0 1
1 60 LEU QD 1 no 100.0 100.0 5.657 5.659 0.001 31 12 no 0.248 0 0
1 61 SER QB 101 no 70.0 36.1 0.254 0.702 0.448 6 3 yes 1.302 2 2
1 62 ASP QB 75 no 70.0 49.1 0.150 0.305 0.155 10 6 no 0.810 0 3
1 63 LEU QB 67 no 100.0 99.9 1.171 1.172 0.001 11 2 no 0.054 0 0
1 63 LEU QD 21 no 100.0 92.4 16.094 17.413 1.318 20 10 yes 0.994 0 6
1 65 VAL QG 15 no 100.0 99.9 17.443 17.453 0.010 22 12 no 0.949 0 1
1 67 PRO QB 103 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 67 PRO QD 74 no 90.0 100.0 0.116 0.116 0.000 10 6 no 0.000 0 0
1 67 PRO QG 109 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 69 ASN QB 58 yes 90.0 97.7 0.205 0.210 0.005 13 6 no 0.376 0 0
1 69 ASN QD 116 no 100.0 99.7 0.262 0.263 0.001 4 4 no 0.034 0 0
1 70 SER QB 100 no 10.0 77.7 0.002 0.002 0.000 6 3 no 0.066 0 0
1 72 ILE QG 92 no 100.0 100.0 0.323 0.323 0.000 7 0 no 0.000 0 0
1 74 VAL QG 4 no 100.0 99.3 9.294 9.363 0.068 28 9 no 0.292 0 0
1 75 MET QB 59 yes 100.0 86.0 3.882 4.515 0.633 13 7 no 0.056 0 0
1 75 MET QG 71 yes 90.0 94.9 0.986 1.039 0.053 11 7 no 0.597 0 1
1 76 ILE QG 54 no 100.0 100.0 1.972 1.972 0.000 13 3 no 0.045 0 0
1 77 LYS QB 70 yes 100.0 100.0 0.590 0.590 0.000 11 6 no 0.000 0 0
1 77 LYS QD 115 no 60.0 47.2 0.071 0.150 0.079 4 4 no 0.000 0 0
1 77 LYS QE 90 no 70.0 78.6 3.216 4.093 0.877 8 5 yes 1.189 5 24
1 77 LYS QG 97 no 100.0 70.4 1.727 2.454 0.727 7 5 no 0.372 0 0
1 78 PRO QB 76 no 70.0 64.4 0.310 0.481 0.171 10 7 no 0.041 0 0
1 78 PRO QD 36 yes 100.0 100.0 1.299 1.299 0.000 17 11 no 0.021 0 0
1 78 PRO QG 84 yes 100.0 100.0 0.288 0.288 0.000 9 6 no 0.009 0 0
1 79 ASN QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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