NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
627458 |
5z55   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5z55
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.805
_Stereo_assign_list.Total_e_high_states 224.282
_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 5 TYR QB 25 no 100.0 98.5 1.229 1.248 0.019 25 7 no 0.223 0 0
1 7 SER QB 66 no 100.0 98.2 0.424 0.432 0.008 12 1 no 0.170 0 0
1 9 GLY QA 18 no 100.0 98.3 0.809 0.823 0.014 27 12 no 0.254 0 0
1 10 VAL QG 4 no 100.0 99.9 13.274 13.293 0.019 38 19 no 0.233 0 0
1 14 GLY QA 70 no 100.0 100.0 0.081 0.081 0.000 10 0 no 0.000 0 0
1 16 VAL QG 7 no 100.0 100.0 20.721 20.721 0.000 33 4 no 0.026 0 0
1 17 SER QB 16 no 100.0 100.0 1.483 1.483 0.000 27 8 no 0.013 0 0
1 20 LYS QG 49 no 100.0 98.8 1.243 1.258 0.015 18 3 no 0.156 0 0
1 22 GLY QA 69 no 100.0 96.6 0.231 0.239 0.008 10 0 no 0.115 0 0
1 23 ARG QD 35 no 40.0 98.8 0.427 0.432 0.005 22 5 no 0.141 0 0
1 24 GLN QB 34 no 100.0 96.1 1.171 1.219 0.048 22 4 no 0.251 0 0
1 24 GLN QE 71 no 100.0 96.3 0.846 0.879 0.032 10 2 no 0.210 0 0
1 25 CYS QB 57 no 100.0 100.0 0.513 0.513 0.000 17 11 no 0.000 0 0
1 26 GLN QE 15 no 100.0 99.6 3.742 3.756 0.015 29 14 no 0.151 0 0
1 27 PRO QB 56 no 100.0 100.0 2.089 2.089 0.000 17 8 no 0.000 0 0
1 27 PRO QD 22 no 100.0 100.0 5.341 5.342 0.001 26 13 no 0.046 0 0
1 27 PRO QG 60 no 100.0 99.9 0.383 0.383 0.000 16 10 no 0.034 0 0
1 28 TRP QB 27 no 100.0 100.0 1.307 1.307 0.000 24 8 no 0.000 0 0
1 30 SER QB 36 no 100.0 98.9 0.934 0.944 0.011 22 9 no 0.122 0 0
1 31 GLN QB 75 no 100.0 98.9 1.239 1.253 0.014 2 0 no 0.144 0 0
1 31 GLN QE 23 no 100.0 99.8 1.965 1.969 0.004 25 0 no 0.074 0 0
1 33 PRO QB 20 no 100.0 99.6 5.175 5.195 0.020 26 4 no 0.108 0 0
1 33 PRO QD 9 no 100.0 98.9 0.055 0.055 0.001 31 8 no 0.047 0 0
1 34 HIS QB 28 no 100.0 99.4 2.910 2.926 0.016 24 10 no 0.151 0 0
1 36 HIS QB 45 no 100.0 99.5 1.630 1.637 0.008 19 0 no 0.099 0 0
1 38 PHE QB 42 no 100.0 100.0 1.195 1.195 0.000 20 2 no 0.018 0 0
1 41 LEU QB 72 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.112 0 0
1 42 ARG QB 53 no 100.0 100.0 0.274 0.274 0.000 17 0 no 0.000 0 0
1 43 PHE QB 5 no 100.0 98.8 3.736 3.782 0.046 36 18 no 0.206 0 0
1 44 PRO QD 52 no 100.0 99.5 0.540 0.543 0.003 18 4 no 0.162 0 0
1 45 GLU QG 29 no 100.0 99.3 2.295 2.311 0.017 24 11 no 0.123 0 0
1 46 LEU QB 38 no 100.0 99.9 8.797 8.806 0.009 22 10 no 0.149 0 0
1 46 LEU QD 1 no 100.0 99.9 20.703 20.715 0.011 63 25 no 0.157 0 0
1 48 GLY QA 74 no 100.0 100.0 0.782 0.782 0.000 2 0 no 0.019 0 0
1 49 GLY QA 68 no 100.0 88.9 0.024 0.026 0.003 11 0 no 0.213 0 0
1 50 HIS QB 65 no 100.0 100.0 2.801 2.801 0.000 13 0 no 0.000 0 0
1 51 SER QB 30 no 100.0 100.0 2.978 2.979 0.000 24 12 no 0.053 0 0
1 52 TYR QB 44 no 100.0 100.0 4.251 4.252 0.000 19 0 no 0.031 0 0
1 53 CYS QB 59 no 100.0 99.7 0.876 0.879 0.003 16 6 no 0.119 0 0
1 54 ARG QB 33 no 100.0 99.1 1.358 1.369 0.012 23 11 no 0.131 0 0
1 54 ARG QD 41 no 100.0 97.5 0.709 0.727 0.018 21 11 no 0.165 0 0
1 54 ARG QG 37 no 100.0 100.0 0.126 0.126 0.000 22 10 no 0.000 0 0
1 55 ASN QB 13 no 100.0 99.7 1.706 1.710 0.004 29 8 no 0.087 0 0
1 55 ASN QD 2 no 100.0 100.0 3.801 3.803 0.001 47 13 no 0.058 0 0
1 56 PRO QB 32 no 100.0 92.8 0.002 0.002 0.000 23 11 no 0.028 0 0
1 56 PRO QD 17 no 100.0 99.8 6.276 6.291 0.014 27 9 no 0.100 0 0
1 56 PRO QG 21 no 100.0 99.9 2.695 2.699 0.004 26 6 no 0.060 0 0
1 57 GLY QA 54 no 100.0 0.0 0.000 0.011 0.011 17 2 no 0.123 0 0
1 58 ASN QB 46 no 80.0 96.4 2.578 2.673 0.095 19 10 no 0.499 0 0
1 58 ASN QD 63 no 100.0 97.5 0.919 0.942 0.024 14 8 no 0.194 0 0
1 59 GLN QB 43 no 100.0 99.7 1.610 1.616 0.005 20 4 no 0.060 0 0
1 60 LYS QB 19 no 100.0 99.5 6.193 6.226 0.032 27 13 no 0.192 0 0
1 60 LYS QD 11 no 100.0 98.1 2.845 2.900 0.055 31 18 no 0.304 0 0
1 60 LYS QE 64 no 80.0 98.4 1.863 1.893 0.030 14 9 no 0.304 0 0
1 60 LYS QG 6 no 100.0 99.9 5.189 5.196 0.007 34 16 no 0.098 0 0
1 61 GLU QB 62 no 100.0 64.9 0.008 0.012 0.004 14 4 no 0.092 0 0
1 61 GLU QG 58 no 100.0 99.8 0.445 0.446 0.001 16 4 no 0.049 0 0
1 63 PRO QB 40 no 100.0 100.0 0.438 0.438 0.000 21 11 no 0.000 0 0
1 63 PRO QD 10 no 100.0 98.7 1.587 1.607 0.021 31 14 no 0.178 0 0
1 63 PRO QG 12 no 100.0 94.1 0.371 0.395 0.023 30 12 no 0.195 0 0
1 64 TRP QB 8 no 100.0 99.4 1.970 1.982 0.013 31 6 no 0.147 0 0
1 65 CYS QB 48 no 100.0 100.0 0.355 0.355 0.000 18 3 no 0.000 0 0
1 66 PHE QB 55 no 100.0 99.6 2.792 2.802 0.010 17 3 no 0.102 0 0
1 68 LEU QD 14 no 100.0 100.0 31.080 31.080 0.001 29 9 no 0.047 0 0
1 69 ASP QB 24 no 100.0 99.5 1.038 1.043 0.006 25 3 no 0.136 0 0
1 71 ASN QD 73 no 100.0 96.6 0.441 0.456 0.015 4 0 no 0.217 0 0
1 72 PHE QB 26 no 100.0 97.4 0.364 0.374 0.010 24 4 no 0.156 0 0
1 73 LYS QG 51 no 100.0 97.5 0.598 0.614 0.015 18 4 no 0.177 0 0
1 75 ASP QB 31 no 100.0 99.9 2.505 2.507 0.001 23 0 no 0.059 0 0
1 76 LEU QD 3 no 100.0 100.0 17.422 17.426 0.004 40 15 no 0.092 0 0
1 77 CYS QB 39 no 100.0 99.8 2.642 2.648 0.006 22 12 no 0.086 0 0
1 78 ASP QB 47 no 100.0 100.0 0.848 0.848 0.000 18 3 no 0.046 0 0
1 79 ILE QG 50 no 100.0 99.9 0.750 0.751 0.001 18 4 no 0.066 0 0
1 80 PRO QB 61 no 100.0 100.0 1.384 1.384 0.000 14 0 no 0.000 0 0
1 82 CYS QB 67 no 100.0 100.0 0.098 0.098 0.000 11 0 no 0.000 0 0
stop_
save_
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