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 |
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627841 |
5xq5   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5xq5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.3
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 5
_Stereo_assign_list.Total_e_low_states 1.580
_Stereo_assign_list.Total_e_high_states 77.372
_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 78 no 20.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 4 ASN QB 77 no 60.0 95.9 0.027 0.028 0.001 1 0 no 0.076 0 0
1 6 TRP QB 50 no 20.0 100.0 0.051 0.051 0.000 2 0 no 0.005 0 0
1 7 GLN QB 49 no 100.0 99.8 2.049 2.054 0.005 2 0 no 0.136 0 0
1 7 GLN QG 48 no 100.0 99.2 1.226 1.235 0.009 2 0 no 0.104 0 0
1 8 GLN QB 47 no 100.0 100.0 2.264 2.264 0.000 2 0 no 0.002 0 0
1 8 GLN QG 46 no 100.0 100.0 0.374 0.374 0.000 2 0 no 0.001 0 0
1 9 PHE QB 14 no 100.0 99.9 1.749 1.751 0.002 3 0 no 0.101 0 0
1 11 GLU QB 45 no 100.0 100.0 1.318 1.318 0.000 2 0 no 0.000 0 0
1 11 GLU QG 44 no 100.0 100.0 2.287 2.287 0.000 2 0 no 0.028 0 0
1 13 HIS QB 43 no 80.0 99.3 1.136 1.144 0.008 2 0 no 0.151 0 0
1 14 ASN QB 76 no 100.0 100.0 1.807 1.807 0.000 1 0 no 0.015 0 0
1 15 LYS QB 42 no 100.0 99.4 0.369 0.371 0.002 2 0 no 0.054 0 0
1 16 GLY QA 41 no 100.0 100.0 0.075 0.075 0.000 2 0 no 0.306 0 0
1 17 ASP QB 40 no 100.0 99.9 1.100 1.102 0.001 2 0 no 0.056 0 0
1 18 ARG QB 75 no 60.0 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0
1 20 GLU QB 74 no 100.0 100.0 1.161 1.161 0.000 1 0 no 0.004 0 0
1 20 GLU QG 39 no 100.0 99.6 2.666 2.678 0.012 2 0 no 0.177 0 0
1 21 GLY QA 38 no 40.0 57.9 0.120 0.207 0.087 2 0 no 0.439 0 0
1 22 LYS QB 73 no 100.0 99.3 1.233 1.242 0.009 1 0 no 0.168 0 0
1 24 LYS QE 72 no 80.0 96.3 1.589 1.650 0.060 1 0 no 0.549 0 1
1 25 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 ILE QG 70 no 100.0 79.9 0.519 0.649 0.130 1 0 no 0.561 0 2
1 28 ASP QB 69 no 100.0 100.0 0.015 0.015 0.000 1 0 no 0.000 0 0
1 29 PHE QB 68 no 80.0 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0
1 30 GLY QA 13 no 100.0 90.3 1.142 1.264 0.122 3 0 no 0.370 0 0
1 31 ILE QG 37 no 100.0 92.5 0.710 0.767 0.057 2 0 no 0.260 0 0
1 32 PHE QB 67 no 40.0 91.5 0.013 0.014 0.001 1 0 no 0.066 0 0
1 34 GLY QA 36 no 40.0 86.3 0.127 0.147 0.020 2 0 no 0.192 0 0
1 35 LEU QB 35 no 100.0 0.0 0.000 0.124 0.124 2 0 no 0.434 0 0
1 36 ASP QB 34 no 100.0 100.0 0.416 0.416 0.000 2 0 no 0.000 0 0
1 37 GLY QA 33 no 100.0 69.7 0.045 0.064 0.020 2 0 no 0.374 0 0
1 38 GLY QA 66 no 100.0 100.0 0.035 0.035 0.000 1 0 no 0.233 0 0
1 40 ASP QB 65 no 80.0 98.9 0.113 0.114 0.001 1 0 no 0.081 0 0
1 41 GLY QA 32 no 80.0 87.9 0.147 0.168 0.020 2 0 no 0.208 0 0
1 42 LEU QB 31 no 100.0 99.5 3.290 3.307 0.016 2 0 no 0.244 0 0
1 44 HIS QB 64 no 100.0 100.0 0.590 0.590 0.000 1 0 no 0.000 0 0
1 45 LEU QB 30 no 100.0 97.0 0.429 0.443 0.013 2 0 no 0.201 0 0
1 46 SER QB 12 no 60.0 80.1 0.015 0.019 0.004 3 0 no 0.105 0 0
1 47 ASP QB 29 no 100.0 99.9 1.779 1.782 0.003 2 0 no 0.101 0 0
1 48 ILE QG 28 no 100.0 98.0 1.930 1.970 0.040 2 0 no 0.304 0 0
1 49 SER QB 6 no 60.0 12.1 0.018 0.147 0.129 4 0 no 0.458 0 0
1 50 TRP QB 11 no 100.0 84.9 0.273 0.322 0.049 3 0 no 0.276 0 0
1 51 ASN QB 27 no 20.0 96.1 0.198 0.206 0.008 2 0 no 0.090 0 0
1 54 GLY QA 2 no 100.0 98.5 2.437 2.474 0.037 6 0 no 0.223 0 0
1 55 GLU QB 26 no 100.0 100.0 1.346 1.346 0.000 2 0 no 0.007 0 0
1 56 GLU QB 25 no 100.0 99.9 2.988 2.990 0.002 2 0 no 0.100 0 0
1 56 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 59 ARG QB 3 no 100.0 96.9 0.075 0.078 0.002 5 0 no 0.312 0 0
1 59 ARG QG 62 no 40.0 100.0 0.008 0.008 0.000 1 0 no 0.000 0 0
1 60 GLU QB 61 no 100.0 99.9 1.012 1.013 0.001 1 0 no 0.055 0 0
1 60 GLU QG 24 no 40.0 100.0 0.055 0.055 0.000 2 0 no 0.003 0 0
1 61 TYR QB 10 no 60.0 94.7 1.088 1.148 0.061 3 0 no 0.422 0 0
1 62 LYS QB 60 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.081 0 0
1 64 GLY QA 59 no 100.0 100.0 0.019 0.019 0.000 1 0 no 0.000 0 0
1 65 ASP QB 9 no 100.0 96.1 2.665 2.774 0.109 3 0 no 0.363 0 0
1 66 GLU QB 58 no 80.0 100.0 0.273 0.273 0.000 1 0 no 0.000 0 0
1 71 VAL QG 23 no 100.0 99.9 9.373 9.381 0.007 2 0 no 0.144 0 0
1 72 LEU QB 22 no 100.0 94.8 2.569 2.711 0.142 2 0 no 0.527 0 1
1 73 GLN QG 57 no 100.0 99.8 1.859 1.863 0.004 1 0 no 0.131 0 0
1 75 ASP QB 1 no 100.0 93.6 1.369 1.463 0.094 6 0 no 0.264 0 0
1 77 GLU QB 21 no 100.0 100.0 2.396 2.397 0.001 2 0 no 0.039 0 0
1 77 GLU QG 20 no 40.0 100.0 0.146 0.146 0.000 2 0 no 0.000 0 0
1 78 ARG QB 5 no 100.0 34.8 0.039 0.111 0.072 4 0 no 0.314 0 0
1 78 ARG QG 19 no 80.0 99.9 0.045 0.045 0.000 2 0 no 0.018 0 0
1 79 GLU QB 8 no 100.0 99.7 1.817 1.822 0.005 3 0 no 0.083 0 0
1 80 ARG QB 18 no 100.0 100.0 1.419 1.419 0.000 2 0 no 0.000 0 0
1 82 SER QB 17 no 100.0 98.3 1.778 1.810 0.032 2 0 no 0.195 0 0
1 83 LEU QB 56 no 100.0 100.0 0.561 0.561 0.000 1 0 no 0.000 0 0
1 84 GLY QA 7 no 100.0 92.1 0.358 0.388 0.031 3 0 no 0.211 0 0
1 87 GLN QB 55 no 100.0 99.6 0.205 0.206 0.001 1 0 no 0.051 0 0
1 87 GLN QG 54 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.043 0 0
1 88 LEU QB 4 yes 100.0 100.0 0.107 0.107 0.000 4 0 no 0.002 0 0
1 90 GLU QB 53 no 100.0 99.8 1.791 1.795 0.004 1 0 no 0.101 0 0
1 90 GLU QG 52 no 100.0 100.0 1.733 1.733 0.000 1 0 no 0.000 0 0
1 91 ASP QB 16 no 100.0 0.0 0.000 0.021 0.021 2 0 no 0.123 0 0
1 93 PHE QB 51 no 100.0 100.0 0.509 0.509 0.000 1 0 no 0.000 0 0
1 94 ASN QB 15 no 100.0 100.0 1.329 1.329 0.000 2 0 no 0.000 0 0
stop_
save_
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