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 |
|
|
375148 |
1f03   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1f03
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 12.3
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 4.9
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 7.381
_Stereo_assign_list.Total_e_high_states 81.844
_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 25 no 100.0 100.0 0.203 0.203 0.000 17 2 no 0.000 0 0
1 3 LYS QD 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 3 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 4 TYR QB 20 no 100.0 97.5 3.089 3.169 0.080 18 0 no 0.280 0 0
1 5 TYR QB 10 no 100.0 68.3 0.631 0.924 0.293 21 4 yes 0.519 0 1
1 7 LEU QB 36 yes 100.0 92.2 1.138 1.234 0.097 14 8 no 0.278 0 0
1 7 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 8 GLU QB 43 no 100.0 96.0 0.300 0.313 0.013 12 4 no 0.105 0 0
1 8 GLU QG 51 no 100.0 100.0 0.480 0.480 0.000 11 4 no 0.002 0 0
1 9 GLU QB 28 no 100.0 91.8 1.705 1.857 0.152 16 0 no 0.275 0 0
1 11 GLN QB 53 no 100.0 99.0 0.325 0.328 0.003 10 0 no 0.058 0 0
1 12 LYS QB 47 yes 100.0 30.3 0.296 0.976 0.680 11 0 yes 0.729 0 1
1 13 HIS QB 22 no 100.0 99.8 0.263 0.263 0.001 18 3 no 0.024 0 0
1 14 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 14 ASN QD 72 no 100.0 100.0 0.014 0.014 0.000 5 4 no 0.118 0 0
1 15 ASN QB 69 no 100.0 95.6 0.015 0.016 0.001 6 2 no 0.127 0 0
1 15 ASN QD 78 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 17 LYS QB 50 no 100.0 98.5 0.114 0.116 0.002 11 3 no 0.042 0 0
1 17 LYS QG 57 no 100.0 99.8 0.116 0.116 0.000 9 3 no 0.014 0 0
1 18 SER QB 67 no 100.0 99.7 0.011 0.011 0.000 6 0 no 0.006 0 0
1 20 TRP QB 13 no 100.0 99.6 0.618 0.620 0.002 21 5 no 0.046 0 0
1 21 LEU QB 17 no 100.0 90.2 1.737 1.926 0.189 19 4 no 0.435 0 0
1 21 LEU QD 2 no 100.0 100.0 2.279 2.279 0.000 49 16 no 0.000 0 0
1 22 ILE QG 27 no 100.0 86.6 2.828 3.266 0.438 17 5 yes 0.618 0 1
1 23 LEU QB 12 no 100.0 99.4 0.047 0.047 0.000 21 5 no 0.017 0 0
1 23 LEU QD 5 no 100.0 100.0 1.196 1.196 0.000 37 8 no 0.000 0 0
1 25 TYR QB 21 no 100.0 99.7 0.155 0.155 0.001 18 3 no 0.022 0 0
1 26 LYS QD 49 no 100.0 96.7 0.058 0.060 0.002 11 3 no 0.246 0 0
1 26 LYS QG 55 no 100.0 6.7 0.004 0.060 0.056 10 3 no 0.246 0 0
1 27 VAL QG 1 no 100.0 100.0 7.100 7.100 0.000 58 14 no 0.000 0 0
1 28 TYR QB 19 no 100.0 100.0 0.604 0.604 0.000 19 7 no 0.000 0 0
1 29 ASP QB 29 no 100.0 100.0 0.163 0.163 0.000 16 2 no 0.000 0 0
1 30 LEU QB 16 no 100.0 99.1 1.303 1.315 0.012 20 8 no 0.101 0 0
1 30 LEU QD 4 no 100.0 81.9 0.935 1.141 0.206 38 10 no 0.367 0 0
1 32 LYS QB 48 no 100.0 33.6 0.098 0.292 0.194 11 2 no 0.440 0 0
1 32 LYS QG 54 no 100.0 12.4 0.039 0.311 0.272 10 2 no 0.440 0 0
1 33 PHE QB 8 no 100.0 73.3 0.918 1.253 0.334 24 6 no 0.430 0 0
1 34 LEU QB 31 no 100.0 98.1 2.358 2.404 0.045 15 7 no 0.213 0 0
1 34 LEU QD 6 no 100.0 100.0 0.172 0.172 0.000 34 8 no 0.000 0 0
1 35 GLU QB 66 yes 100.0 99.4 0.217 0.219 0.001 6 0 no 0.035 0 0
1 36 GLU QB 46 no 100.0 98.0 0.555 0.566 0.011 11 0 no 0.102 0 0
1 36 GLU QG 65 yes 100.0 100.0 0.265 0.265 0.000 7 0 no 0.000 0 0
1 37 HIS QB 75 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 38 PRO QB 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 41 GLU QB 35 no 100.0 100.0 0.002 0.002 0.000 14 7 no 0.000 0 0
1 43 VAL QG 56 no 100.0 100.0 0.391 0.391 0.000 9 0 no 0.000 0 0
1 44 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 47 GLN QB 18 no 100.0 99.8 3.143 3.148 0.005 19 6 no 0.051 0 0
1 47 GLN QG 30 no 100.0 100.0 1.259 1.259 0.000 16 6 no 0.000 0 0
1 49 GLY QA 23 no 100.0 100.0 0.074 0.074 0.000 18 4 no 0.000 0 0
1 50 GLY QA 68 no 100.0 100.0 0.039 0.039 0.000 6 1 no 0.000 0 0
1 51 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 55 ASN QB 37 no 100.0 100.0 0.452 0.452 0.000 13 5 no 0.000 0 0
1 55 ASN QD 71 no 100.0 100.0 0.022 0.022 0.000 6 4 no 0.000 0 0
1 57 GLU QB 33 no 100.0 97.5 0.395 0.405 0.010 14 4 no 0.088 0 0
1 57 GLU QG 42 no 100.0 92.8 1.351 1.456 0.105 12 4 no 0.316 0 0
1 60 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 HIS QB 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 64 ASP QB 63 no 100.0 54.4 0.055 0.101 0.046 7 0 no 0.215 0 0
1 66 ARG QB 38 no 100.0 33.6 0.069 0.206 0.137 13 6 no 0.370 0 0
1 66 ARG QD 39 no 100.0 98.1 0.345 0.351 0.007 13 8 no 0.082 0 0
1 66 ARG QG 44 no 100.0 98.8 0.088 0.089 0.001 12 6 no 0.033 0 0
1 67 GLU QB 34 no 100.0 99.4 3.006 3.025 0.018 14 5 no 0.107 0 0
1 67 GLU QG 61 no 100.0 98.1 0.066 0.068 0.001 8 4 no 0.036 0 0
1 68 LEU QB 11 no 100.0 99.6 0.109 0.110 0.000 21 5 no 0.016 0 0
1 68 LEU QD 15 no 100.0 100.0 0.695 0.695 0.000 20 4 no 0.000 0 0
1 70 LYS QG 62 yes 100.0 98.6 0.696 0.705 0.010 7 0 no 0.092 0 0
1 73 ILE QG 14 no 100.0 45.8 1.867 4.077 2.211 20 0 yes 1.349 1 2
1 74 ILE QG 7 yes 100.0 99.8 0.662 0.663 0.001 28 5 no 0.039 0 0
1 75 GLY QA 32 yes 100.0 100.0 0.238 0.238 0.000 14 2 no 0.000 0 0
1 76 GLU QB 24 yes 100.0 89.1 0.770 0.864 0.094 17 2 no 0.233 0 0
1 77 LEU QD 3 no 100.0 100.0 4.986 4.986 0.000 40 11 no 0.278 0 0
1 78 HIS QB 9 no 100.0 99.9 4.247 4.250 0.002 23 0 no 0.047 0 0
1 79 PRO QB 59 yes 100.0 94.3 4.497 4.766 0.269 8 0 no 0.473 0 0
1 80 ASP QB 58 yes 100.0 100.0 0.220 0.220 0.000 8 0 no 0.000 0 0
1 81 ASP QB 26 no 100.0 88.4 8.627 9.757 1.131 17 5 no 0.062 0 0
1 82 ARG QB 40 no 100.0 93.8 3.741 3.987 0.246 12 0 no 0.495 0 0
stop_
save_
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