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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624766 |
5wpx   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5wpx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.273
_Stereo_assign_list.Total_e_high_states 7.982
_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 1 MET QG 55 no 100.0 0.0 0.000 0.440 0.440 6 0 yes 1.386 3 8
1 2 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 GLN QE 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 HIS QB 38 no 25.0 99.4 0.021 0.022 0.000 8 0 no 0.025 0 0
1 7 ILE QG 26 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.190 0 0
1 9 GLN QG 37 no 55.0 96.4 0.228 0.236 0.009 8 0 no 0.147 0 0
1 13 GLU QB 6 no 75.0 30.1 0.013 0.042 0.029 16 4 no 0.123 0 0
1 13 GLU QG 19 no 100.0 31.5 0.007 0.021 0.014 12 4 no 0.123 0 0
1 14 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 15 PHE QB 35 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.091 0 0
1 16 LEU QB 3 no 100.0 99.4 1.036 1.043 0.006 16 0 no 0.124 0 0
1 17 PRO QB 46 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 17 PRO QD 9 no 45.0 98.6 0.222 0.226 0.003 16 8 no 0.077 0 0
1 17 PRO QG 29 no 100.0 0.0 0.000 0.003 0.003 10 8 no 0.077 0 0
1 18 ASP QB 54 no 100.0 0.0 0.000 0.023 0.023 6 0 no 0.127 0 0
1 21 PRO QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 23 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 27 ASP QB 52 no 75.0 71.9 0.013 0.018 0.005 6 0 no 0.184 0 0
1 28 LEU QB 4 no 100.0 0.0 0.000 0.008 0.008 16 2 no 0.112 0 0
1 28 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 29 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LEU QB 17 no 15.0 99.7 0.003 0.003 0.000 12 0 no 0.014 0 0
1 33 ASN QB 11 no 100.0 99.8 0.016 0.016 0.000 14 0 no 0.127 0 0
1 34 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 VAL QG 25 no 5.0 0.5 0.000 0.010 0.010 10 0 no 0.256 0 0
1 36 ILE QG 16 no 100.0 97.6 0.062 0.064 0.002 12 0 no 0.176 0 0
1 37 ASP QB 51 no 95.0 100.0 0.014 0.014 0.000 6 0 no 0.000 0 0
1 39 LEU QB 24 no 50.0 51.7 0.022 0.043 0.021 10 0 no 0.127 0 0
1 39 LEU QD 75 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.261 0 0
1 40 GLY QA 1 no 100.0 97.6 0.570 0.584 0.014 19 1 no 0.145 0 0
1 41 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QD 67 no 90.0 99.9 1.965 1.967 0.002 4 2 no 0.105 0 0
1 42 LEU QB 18 no 100.0 50.2 0.034 0.068 0.034 12 4 no 0.270 0 0
1 42 LEU QD 28 no 100.0 45.9 0.029 0.063 0.034 10 4 no 0.270 0 0
1 43 LYS QB 10 no 100.0 0.0 0.000 0.025 0.025 15 5 no 0.125 0 0
1 43 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 44 VAL QG 50 no 100.0 100.0 0.737 0.737 0.000 6 0 no 0.000 0 0
1 45 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 47 TRP QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LEU QB 12 no 90.0 54.7 0.031 0.056 0.025 14 2 no 0.258 0 0
1 48 LEU QD 57 no 95.0 57.1 0.063 0.110 0.047 6 2 no 0.258 0 0
1 49 GLU QB 13 no 5.0 1.5 0.001 0.035 0.035 14 4 no 0.126 0 0
1 49 GLU QG 45 no 15.0 19.0 0.007 0.036 0.029 8 4 no 0.140 0 0
1 50 ASP QB 33 no 95.0 84.7 0.086 0.102 0.016 8 0 no 0.186 0 0
1 51 ARG QB 15 no 100.0 94.3 0.128 0.136 0.008 14 8 no 0.129 0 0
1 51 ARG QD 8 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.014 0 0
1 51 ARG QG 7 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.059 0 0
1 52 PHE QB 2 no 5.0 79.9 0.057 0.071 0.014 18 0 no 0.197 0 0
1 57 ASP QB 62 no 95.0 91.5 0.161 0.176 0.015 4 0 no 0.127 0 0
1 58 ASP QB 73 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.125 0 0
1 60 GLU QB 44 no 100.0 0.0 0.000 0.029 0.029 8 4 no 0.124 0 0
1 60 GLU QG 43 no 0.0 0.0 0.000 0.037 0.037 8 4 no 0.209 0 0
1 61 LEU QB 14 no 100.0 0.0 0.000 0.014 0.014 14 6 no 0.124 0 0
1 61 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 62 SER QB 32 no 45.0 98.7 0.039 0.039 0.001 8 0 no 0.062 0 0
1 63 PRO QB 61 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.075 0 0
1 63 PRO QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLU QB 41 no 80.0 0.0 0.000 0.043 0.043 8 4 no 0.123 0 0
1 64 GLU QG 40 no 100.0 0.0 0.000 0.030 0.030 8 4 no 0.166 0 0
1 65 HIS QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 67 ARG QB 5 no 100.0 0.0 0.000 0.012 0.012 16 4 no 0.125 0 0
1 67 ARG QG 39 no 0.0 0.0 0.000 0.012 0.012 8 4 no 0.125 0 0
1 68 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 69 ILE QG 23 no 100.0 0.0 0.000 0.074 0.074 10 0 no 0.264 0 0
1 70 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 ARG QD 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.044 0 0
1 70 ARG QG 66 no 10.0 70.4 0.004 0.006 0.002 4 2 no 0.135 0 0
1 71 SER QB 71 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.104 0 0
1 72 ILE QG 49 no 5.0 100.0 0.002 0.002 0.000 6 0 no 0.000 0 0
1 73 ASP QB 22 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.099 0 0
1 75 PHE QB 21 no 95.0 90.9 0.014 0.015 0.001 10 0 no 0.124 0 0
1 76 VAL QG 47 no 100.0 92.4 0.633 0.685 0.052 7 0 no 0.235 0 0
1 77 VAL QG 20 no 95.0 89.3 0.436 0.488 0.052 11 0 no 0.232 0 0
1 82 PRO QB 70 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.089 0 0
1 82 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 PRO QB 69 no 65.0 99.6 0.053 0.054 0.000 2 0 no 0.057 0 0
1 83 PRO QD 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 85 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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