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 |
|
|
563597 |
2lwp   |
18416 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lwp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 13.7
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 11.0
_Stereo_assign_list.Model_count 18
_Stereo_assign_list.Total_e_low_states 6.878
_Stereo_assign_list.Total_e_high_states 88.891
_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 3 LYS QE 71 no 33.3 100.0 0.022 0.022 0.000 1 0 no 0.000 0 0
1 6 GLU QB 56 yes 77.8 88.9 0.282 0.317 0.035 4 0 no 0.488 0 0
1 9 GLN QB 25 yes 100.0 99.8 0.889 0.891 0.002 9 1 no 0.099 0 0
1 11 GLU QB 62 no 77.8 95.2 0.800 0.841 0.041 3 0 no 0.453 0 0
1 13 MET QB 54 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 13 MET QG 47 no 100.0 100.0 0.010 0.010 0.000 6 2 no 0.231 0 0
1 14 GLU QB 51 no 100.0 100.0 0.387 0.387 0.000 5 0 no 0.044 0 0
1 16 PRO QB 27 no 100.0 99.4 1.813 1.824 0.011 9 4 no 0.192 0 0
1 16 PRO QD 4 yes 100.0 99.4 7.033 7.077 0.044 17 6 no 0.210 0 0
1 17 ARG QB 46 no 50.0 6.8 0.004 0.059 0.055 6 2 no 0.986 0 1
1 17 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 18 LEU QB 8 no 100.0 98.2 2.178 2.218 0.040 15 2 no 0.268 0 0
1 21 ILE QG 14 no 94.4 91.7 3.381 3.688 0.307 12 1 yes 1.658 1 5
1 24 HIS QB 9 no 100.0 100.0 1.120 1.120 0.000 14 3 no 0.011 0 0
1 25 SER QB 26 no 94.4 83.7 0.490 0.586 0.096 9 4 no 0.770 0 2
1 26 ASN QB 61 no 77.8 86.7 0.167 0.193 0.026 3 0 no 0.604 0 1
1 27 GLU QB 28 no 72.2 53.2 0.051 0.096 0.045 9 5 no 0.770 0 2
1 27 GLU QG 63 no 100.0 17.8 0.002 0.009 0.007 3 3 no 0.390 0 0
1 31 LEU QB 3 no 100.0 77.9 4.021 5.160 1.139 19 3 yes 1.541 11 11
1 32 LEU QB 30 no 100.0 99.7 2.578 2.586 0.008 8 0 no 0.162 0 0
1 35 PRO QB 36 no 94.4 97.3 0.168 0.172 0.005 7 0 no 0.113 0 0
1 36 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 36 GLN QG 45 no 16.7 95.5 0.249 0.261 0.012 6 2 no 0.423 0 0
1 37 GLN QB 33 no 100.0 99.8 3.432 3.439 0.007 8 2 no 0.152 0 0
1 38 GLY QA 52 yes 100.0 99.2 1.369 1.381 0.012 5 1 no 0.166 0 0
1 39 ASN QB 66 no 100.0 100.0 1.670 1.670 0.000 2 0 no 0.000 0 0
1 45 GLN QB 50 no 88.9 100.0 0.007 0.007 0.000 5 0 no 0.350 0 0
1 46 ASP QB 32 no 72.2 93.0 0.575 0.618 0.043 8 2 no 0.526 0 1
1 47 LEU QB 23 no 61.1 97.2 0.355 0.366 0.010 10 2 yes 1.071 1 8
1 49 GLN QB 31 no 100.0 98.2 0.982 1.001 0.018 8 2 no 0.139 0 0
1 49 GLN QG 18 no 100.0 96.8 1.576 1.628 0.052 12 3 no 0.526 0 1
1 50 LEU QB 17 no 100.0 99.5 2.112 2.122 0.010 12 3 no 0.000 0 0
1 52 GLU QB 22 no 100.0 100.0 0.015 0.015 0.000 10 0 no 0.510 0 1
1 53 GLU QB 70 no 100.0 100.0 0.215 0.215 0.000 1 0 no 0.000 0 0
1 53 GLU QG 57 no 66.7 82.8 1.694 2.045 0.351 4 1 yes 1.345 11 18
1 56 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 PRO QB 24 no 100.0 99.3 2.705 2.723 0.018 10 7 no 0.516 0 1
1 59 LEU QB 55 no 66.7 45.2 0.894 1.980 1.086 5 4 yes 1.470 5 6
1 60 PRO QB 20 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 60 PRO QD 2 no 100.0 88.7 2.254 2.541 0.287 28 15 yes 1.184 2 6
1 60 PRO QG 13 no 100.0 66.4 2.689 4.049 1.360 13 9 no 0.076 0 0
1 61 PHE QB 19 yes 94.4 96.7 1.615 1.670 0.055 12 4 no 0.516 0 1
1 62 GLN QB 16 no 94.4 69.6 0.801 1.151 0.350 12 3 no 0.473 0 0
1 62 GLN QE 44 no 16.7 0.6 0.000 0.001 0.001 6 2 no 0.114 0 0
1 63 LYS QB 60 yes 100.0 100.0 0.149 0.149 0.000 3 0 no 0.000 0 0
1 64 LEU QB 12 no 100.0 99.5 4.245 4.267 0.022 13 5 yes 0.910 0 18
1 65 ILE QG 35 no 38.9 69.3 0.008 0.011 0.004 7 0 no 0.163 0 0
1 67 LYS QB 11 no 100.0 99.9 0.564 0.564 0.001 13 5 no 0.060 0 0
1 67 LYS QG 1 no 100.0 99.6 9.948 9.983 0.035 29 7 no 0.176 0 0
1 68 GLY QA 38 yes 100.0 99.4 1.109 1.116 0.007 7 2 no 0.100 0 0
1 69 LYS QB 49 no 100.0 100.0 0.162 0.162 0.000 5 0 no 0.000 0 0
1 71 LEU QB 5 no 100.0 90.2 7.568 8.391 0.823 16 5 yes 1.791 6 6
1 72 LYS QB 40 no 61.1 94.0 0.179 0.190 0.011 6 1 no 0.425 0 0
1 74 MET QG 69 no 11.1 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 77 PRO QB 21 yes 100.0 100.0 0.317 0.317 0.000 10 0 no 0.030 0 0
1 78 LEU QB 37 no 100.0 99.9 0.029 0.029 0.000 7 1 no 0.178 0 0
1 81 LEU QB 7 no 100.0 98.8 0.705 0.713 0.008 15 1 no 0.118 0 0
1 82 GLY QA 43 no 100.0 0.0 0.000 0.023 0.023 6 2 no 0.185 0 0
1 83 MET QB 29 no 94.4 91.0 0.392 0.431 0.039 8 0 no 0.769 0 1
1 83 MET QG 64 no 11.1 99.0 0.013 0.013 0.000 2 0 no 0.047 0 0
1 84 GLN QB 34 yes 100.0 100.0 0.167 0.167 0.000 7 0 no 0.000 0 0
1 85 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 86 GLY QA 6 no 100.0 98.5 2.999 3.046 0.047 16 6 no 0.210 0 0
1 87 CYS QB 15 no 77.8 64.3 0.573 0.892 0.319 12 2 no 0.573 0 3
1 88 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 88 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 90 MET QG 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 91 LEU QB 10 no 100.0 99.2 0.760 0.766 0.006 13 4 no 0.124 0 0
1 92 ILE QG 48 yes 100.0 100.0 0.281 0.281 0.000 5 0 no 0.037 0 0
1 93 GLY QA 41 no 100.0 100.0 0.399 0.399 0.000 6 2 no 0.000 0 0
1 94 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 95 LYS QB 59 no 100.0 99.9 0.841 0.843 0.001 3 0 no 0.081 0 0
1 95 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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