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 |
|
|
598551 |
2n4p   |
25675 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n4p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 12.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 16.623
_Stereo_assign_list.Total_e_high_states 137.578
_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 16 TYR QB 42 no 100.0 100.0 1.030 1.030 0.000 4 0 no 0.013 0 0
1 17 ILE QG 10 no 100.0 100.0 1.913 1.913 0.000 16 6 no 0.036 0 0
1 18 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ARG QG 53 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.239 0 0
1 19 VAL QG 1 no 100.0 100.0 12.623 12.627 0.004 32 7 no 0.095 0 0
1 21 GLU QB 16 no 100.0 74.8 7.598 10.151 2.553 11 3 yes 1.253 4 14
1 21 GLU QG 11 no 100.0 86.1 3.257 3.783 0.526 13 3 no 0.943 0 5
1 24 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 PRO QB 26 no 100.0 100.0 1.729 1.729 0.000 7 0 no 0.000 0 0
1 27 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 28 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ILE QG 22 no 100.0 93.2 3.886 4.167 0.281 9 2 no 0.541 0 1
1 32 SER QB 7 no 80.0 63.8 1.847 2.893 1.047 17 2 yes 1.210 9 22
1 33 GLU QB 38 no 100.0 0.0 0.000 0.624 0.624 4 0 yes 1.289 6 12
1 38 VAL QG 5 no 100.0 0.0 0.000 0.153 0.153 18 4 no 0.951 0 4
1 39 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QB 15 no 100.0 97.0 3.123 3.219 0.095 11 2 no 0.478 0 0
1 41 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 VAL QG 2 no 100.0 99.6 22.384 22.483 0.099 20 3 no 0.658 0 1
1 46 GLN QB 18 no 100.0 99.9 2.616 2.618 0.002 10 0 no 0.124 0 0
1 46 GLN QG 14 no 100.0 82.4 2.499 3.034 0.535 11 1 yes 1.059 1 11
1 47 PHE QB 8 no 100.0 81.9 8.426 10.290 1.864 17 7 yes 1.492 4 34
1 48 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 PRO QD 43 no 100.0 100.0 0.687 0.687 0.000 4 2 no 0.000 0 0
1 48 PRO QG 49 no 100.0 100.0 0.171 0.171 0.000 2 0 no 0.000 0 0
1 51 CYS QB 45 no 100.0 100.0 0.589 0.589 0.000 3 0 no 0.000 0 0
1 53 LEU QB 20 no 100.0 99.8 0.491 0.492 0.001 10 3 no 0.068 0 0
1 53 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 ARG QB 9 no 100.0 59.0 0.668 1.132 0.464 16 5 yes 1.100 3 7
1 54 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 54 ARG QG 48 no 100.0 0.0 0.000 0.042 0.042 2 0 no 0.799 0 1
1 55 TYR QB 35 no 100.0 99.9 1.062 1.063 0.001 4 0 no 0.133 0 0
1 58 PRO QB 44 no 100.0 100.0 0.840 0.840 0.000 3 0 no 0.000 0 0
1 58 PRO QD 21 no 100.0 100.0 4.067 4.068 0.001 9 0 no 0.055 0 0
1 59 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ARG QD 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 68 LEU QB 29 no 100.0 98.3 3.481 3.542 0.061 6 0 no 0.736 0 2
1 68 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 VAL QG 24 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.262 0 0
1 72 ILE QG 13 no 100.0 97.7 2.392 2.448 0.056 12 1 no 0.556 0 1
1 73 LEU QB 3 no 100.0 97.8 0.884 0.904 0.019 20 7 no 0.285 0 0
1 73 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.011 0 0
1 74 HIS QB 23 no 100.0 100.0 0.578 0.578 0.000 8 0 no 0.000 0 0
1 76 PRO QD 17 no 100.0 99.5 1.392 1.398 0.007 10 0 no 0.156 0 0
1 76 PRO QG 32 no 100.0 100.0 0.255 0.255 0.000 5 0 no 0.000 0 0
1 80 TRP QB 19 no 100.0 99.8 1.395 1.397 0.002 10 2 no 0.199 0 0
1 83 LEU QB 28 no 100.0 100.0 0.458 0.458 0.000 6 0 no 0.000 0 0
1 83 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.068 0 0
1 85 TYR QB 6 no 100.0 97.5 7.315 7.505 0.190 18 8 no 0.978 0 4
1 86 VAL QG 12 no 100.0 92.0 6.658 7.240 0.582 13 4 no 0.819 0 7
1 87 VAL QG 4 no 65.0 66.5 14.640 22.031 7.391 20 8 yes 2.396 41 77
1 88 ASN QB 33 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0
stop_
save_
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