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 |
|
|
470794 |
1apq   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1apq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 53
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 7.5
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 5.7
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 1.977
_Stereo_assign_list.Total_e_high_states 7.921
_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 4 LEU QD 28 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.028 0 0
1 5 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.034 0 0
1 6 GLU QB 27 no 5.3 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 6 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 9 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 10 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 16 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 19 GLN QB 36 no 26.3 49.5 0.010 0.020 0.010 4 4 no 0.355 0 0
1 19 GLN QE 49 no 42.1 99.9 0.090 0.090 0.000 2 2 no 0.048 0 0
1 20 PRO QD 22 yes 100.0 91.5 0.106 0.116 0.010 6 2 no 0.355 0 0
1 21 GLN QB 52 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.109 0 0
1 21 GLN QE 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 CYS QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 23 GLN QB 9 no 26.3 62.0 0.036 0.059 0.022 11 3 no 0.564 0 1
1 23 GLN QE 30 no 100.0 76.2 0.071 0.093 0.022 5 5 no 0.564 0 1
1 23 GLN QG 17 no 52.6 44.3 0.102 0.230 0.128 7 2 no 0.726 0 9
1 24 HIS QB 8 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.031 0 0
1 25 LEU QB 33 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.137 0 0
1 25 LEU QD 14 no 94.7 99.3 0.060 0.060 0.000 9 1 yes 1.011 1 1
1 26 CYS QB 40 no 94.7 99.8 1.098 1.100 0.002 3 0 no 0.114 0 0
1 27 HIS QB 13 yes 100.0 99.5 0.417 0.419 0.002 9 0 no 0.088 0 0
1 28 ASN QB 23 no 100.0 96.8 0.372 0.384 0.012 6 4 no 0.202 0 0
1 28 ASN QD 6 no 100.0 97.2 0.480 0.494 0.014 15 4 no 0.202 0 0
1 29 TYR QB 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 30 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 32 GLY QA 19 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.147 0 0
1 33 TYR QB 7 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 34 PHE QB 10 no 100.0 100.0 0.303 0.303 0.000 10 0 no 0.000 0 0
1 35 CYS QB 15 no 100.0 0.0 0.000 0.004 0.004 8 3 no 0.101 0 0
1 36 SER QB 16 no 94.7 88.1 0.049 0.056 0.007 7 0 no 0.902 0 1
1 37 CYS QB 5 no 57.9 54.2 0.048 0.088 0.041 16 9 no 0.751 0 2
1 38 ARG QB 39 no 68.4 63.0 0.041 0.065 0.024 3 0 no 0.678 0 1
1 38 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 ARG QG 21 no 10.5 19.6 0.002 0.009 0.008 6 2 no 0.378 0 0
1 39 PRO QB 43 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.111 0 0
1 39 PRO QD 35 no 100.0 100.0 0.008 0.008 0.000 4 2 no 0.378 0 0
1 39 PRO QG 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 GLY QA 25 no 42.1 46.8 0.009 0.019 0.010 5 0 no 0.275 0 0
1 41 TYR QB 2 no 63.2 75.8 0.094 0.124 0.030 20 6 no 0.998 0 3
1 42 GLU QB 18 no 63.2 73.6 0.695 0.945 0.250 7 3 no 0.889 0 10
1 43 LEU QB 24 no 100.0 99.5 0.012 0.012 0.000 5 0 no 0.267 0 0
1 43 LEU QD 1 no 73.7 17.6 0.005 0.027 0.023 26 3 no 0.328 0 0
1 44 GLN QB 29 yes 89.5 97.6 0.194 0.198 0.005 5 1 no 0.218 0 0
1 44 GLN QE 3 yes 94.7 39.9 0.646 1.618 0.971 17 4 yes 1.648 8 15
1 46 ASP QB 38 no 10.5 96.2 0.012 0.013 0.000 3 0 no 0.071 0 0
1 47 ARG QB 32 no 78.9 73.4 0.044 0.060 0.016 4 0 no 0.473 0 0
1 47 ARG QG 37 no 68.4 56.3 0.217 0.386 0.169 3 0 yes 1.114 2 10
1 48 HIS QB 31 no 89.5 42.5 0.024 0.056 0.032 4 0 no 0.700 0 3
1 50 CYS QB 4 no 89.5 84.9 0.692 0.815 0.123 17 5 no 0.998 0 3
1 51 GLN QB 34 no 73.7 23.9 0.008 0.033 0.025 4 2 no 0.380 0 0
1 51 GLN QE 42 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
stop_
save_
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