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 |
|
|
520712 |
2lfp   |
17768 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lfp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 12.4
_Stereo_assign_list.Deassign_count 31
_Stereo_assign_list.Deassign_percentage 32.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 30.631
_Stereo_assign_list.Total_e_high_states 74.724
_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 TRP QB 92 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 SER QB 80 no 65.0 49.0 0.185 0.377 0.192 5 1 no 0.710 0 4
1 11 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LEU QB 52 no 20.0 99.7 0.011 0.011 0.000 8 5 no 0.022 0 0
1 13 LEU QD 1 no 45.0 68.7 0.162 0.236 0.074 33 9 no 0.767 0 1
1 14 GLN QB 55 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.083 0 0
1 15 LYS QB 71 no 100.0 22.1 0.004 0.017 0.013 6 4 no 0.000 0 0
1 15 LYS QD 59 no 45.0 32.1 0.194 0.605 0.411 7 6 yes 1.132 1 11
1 15 LYS QG 58 no 45.0 99.8 0.093 0.093 0.000 7 5 no 0.054 0 0
1 18 VAL QG 33 no 85.0 56.3 0.070 0.124 0.054 10 3 no 0.765 0 2
1 19 GLU QB 50 no 75.0 97.4 0.061 0.063 0.002 8 2 no 0.134 0 0
1 19 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 20 ASN QB 13 no 60.0 24.1 0.350 1.452 1.103 14 6 yes 2.146 8 16
1 21 LEU QB 69 yes 100.0 99.8 1.800 1.803 0.003 6 2 no 0.100 0 0
1 21 LEU QD 45 no 60.0 35.8 1.639 4.577 2.938 9 4 yes 2.541 13 19
1 22 GLU QB 57 no 100.0 100.0 0.000 0.000 0.000 7 3 no 0.068 0 0
1 22 GLU QG 51 no 70.0 62.0 1.105 1.782 0.677 8 4 yes 1.322 8 14
1 23 SER QB 22 no 70.0 33.3 0.688 2.067 1.379 12 5 yes 1.315 6 10
1 24 TYR QB 18 yes 95.0 88.9 1.244 1.400 0.156 13 5 no 0.484 0 0
1 25 GLN QG 48 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.096 0 0
1 26 PRO QD 79 no 55.0 100.0 0.005 0.005 0.000 5 1 no 0.000 0 0
1 27 LEU QB 31 no 35.0 99.9 0.227 0.228 0.000 10 2 no 0.048 0 0
1 27 LEU QD 17 no 60.0 17.4 0.542 3.113 2.570 13 5 yes 2.388 10 20
1 28 MET QB 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 28 MET QG 46 no 70.0 12.6 0.249 1.975 1.726 9 5 yes 2.756 4 10
1 30 MET QG 91 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 31 VAL QG 9 no 75.0 27.2 1.037 3.811 2.774 15 3 yes 1.801 7 22
1 32 ASN QB 81 yes 95.0 66.6 1.073 1.610 0.538 5 2 yes 1.271 1 6
1 34 VAL QG 68 no 15.0 3.6 0.004 0.109 0.105 6 2 no 0.905 0 3
1 39 GLY QA 87 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.068 0 0
1 40 LYS QB 40 no 20.0 93.0 0.004 0.004 0.000 9 0 no 0.073 0 0
1 40 LYS QD 78 no 70.0 99.7 0.452 0.453 0.001 5 1 yes 1.380 2 3
1 41 ASP QB 66 yes 80.0 83.1 1.342 1.615 0.273 6 1 yes 1.114 2 7
1 42 ASP QB 54 no 100.0 0.0 0.000 0.001 0.001 7 1 no 0.122 0 0
1 43 PRO QB 44 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 43 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 44 TYR QB 53 no 95.0 99.5 0.034 0.035 0.000 7 0 no 0.625 0 1
1 46 TYR QB 24 no 100.0 57.4 2.167 3.777 1.610 11 1 yes 1.778 5 7
1 47 VAL QG 16 yes 80.0 68.7 3.745 5.450 1.705 13 3 yes 2.494 7 9
1 48 VAL QG 5 no 95.0 74.3 2.846 3.828 0.982 18 3 yes 2.208 7 13
1 50 GLY QA 76 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.080 0 0
1 51 ASP QB 29 no 85.0 12.7 0.080 0.632 0.552 11 5 no 0.661 0 2
1 52 GLN QB 64 no 95.0 59.2 0.081 0.137 0.056 6 0 yes 1.246 1 3
1 52 GLN QG 75 no 0.0 0.0 0.000 0.000 0.000 5 0 no 0.087 0 0
1 57 PHE QB 77 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 60 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 ASN QB 49 no 70.0 79.6 0.054 0.068 0.014 8 1 no 0.169 0 0
1 67 ILE QG 27 no 90.0 47.9 0.729 1.522 0.792 11 3 yes 1.850 6 9
1 69 MET QB 74 no 65.0 74.3 0.222 0.299 0.077 5 0 no 0.960 0 2
1 70 ASP QB 26 no 55.0 44.6 0.153 0.343 0.190 11 3 no 0.915 0 6
1 71 PHE QB 11 yes 90.0 77.7 0.470 0.604 0.135 15 7 yes 1.878 2 2
1 72 HIS QB 8 no 70.0 64.0 0.153 0.239 0.086 15 2 no 0.297 0 0
1 73 VAL QG 20 no 60.0 46.2 0.246 0.532 0.286 12 3 no 0.968 0 5
1 74 TRP QB 15 no 60.0 95.7 0.397 0.415 0.018 13 3 yes 1.665 4 7
1 75 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 76 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.074 0 0
1 81 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 GLU QG 73 no 15.0 66.7 0.021 0.031 0.010 5 0 no 0.446 0 0
1 83 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 84 ASP QB 39 yes 100.0 100.0 0.505 0.505 0.000 9 0 no 0.060 0 0
1 88 ARG QB 62 no 70.0 37.5 0.026 0.070 0.044 6 0 yes 1.181 1 1
1 89 VAL QG 3 no 70.0 53.4 0.834 1.561 0.727 19 4 yes 1.473 3 14
1 90 LEU QD 41 yes 95.0 96.0 2.492 2.595 0.103 9 1 yes 1.087 1 2
1 91 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 93 LEU QB 21 no 45.0 35.2 0.022 0.063 0.041 12 5 no 0.631 0 3
1 93 LEU QD 6 no 60.0 58.8 0.205 0.349 0.144 18 4 yes 1.540 1 1
1 95 TYR QB 12 no 95.0 75.3 1.546 2.052 0.507 14 3 yes 1.527 4 11
1 96 LYS QB 19 no 60.0 56.5 1.177 2.083 0.906 13 6 yes 2.236 6 6
1 96 LYS QE 14 yes 90.0 69.7 3.958 5.679 1.722 14 10 yes 2.587 10 16
1 96 LYS QG 7 no 85.0 78.3 1.940 2.477 0.537 18 9 yes 1.874 3 3
1 97 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.005 0 0
1 98 LEU QB 36 no 20.0 68.4 0.125 0.183 0.058 10 7 no 0.593 0 2
1 98 LEU QD 4 no 60.0 55.0 3.816 6.932 3.116 19 6 yes 2.815 28 43
1 99 MET QB 34 no 30.0 100.0 0.076 0.076 0.000 10 4 no 0.000 0 0
1 99 MET QG 10 no 70.0 35.4 0.050 0.141 0.091 15 5 no 0.651 0 5
1 100 PHE QB 30 no 65.0 93.8 0.101 0.108 0.007 10 2 no 0.219 0 0
1 101 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 101 GLU QG 42 no 45.0 98.0 0.181 0.185 0.004 9 2 no 0.212 0 0
1 102 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 PHE QB 56 no 65.0 53.8 0.070 0.130 0.060 7 3 no 0.219 0 0
1 105 PHE QB 28 no 55.0 79.1 0.352 0.445 0.093 11 5 yes 1.145 1 5
1 106 VAL QG 25 yes 90.0 88.9 0.952 1.071 0.119 11 2 yes 1.025 1 2
1 108 LYS QB 84 yes 100.0 100.0 0.447 0.447 0.000 4 0 no 0.039 0 0
1 108 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 115 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 116 ILE QG 47 no 75.0 17.7 0.000 0.002 0.002 8 0 no 0.210 0 0
1 122 VAL QG 72 no 15.0 88.6 0.000 0.000 0.000 5 0 no 0.016 0 0
1 125 HIS QB 60 no 100.0 100.0 0.054 0.054 0.000 6 0 no 0.723 0 2
1 126 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 127 ILE QG 23 no 70.0 59.1 0.504 0.853 0.349 11 0 yes 1.307 4 6
1 128 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 129 LYS QB 37 no 75.0 33.0 0.001 0.003 0.002 9 0 no 0.192 0 0
1 129 LYS QG 82 no 5.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 130 VAL QG 2 no 55.0 46.5 0.340 0.731 0.391 19 0 yes 1.162 2 8
1 131 ARG QB 89 no 85.0 57.5 0.046 0.080 0.034 4 1 no 0.703 0 2
1 132 PHE QB 32 yes 75.0 82.3 0.330 0.402 0.071 10 3 no 0.703 0 3
stop_
save_
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