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 |
|
|
580899 |
2m5r   |
17886 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m5r
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.370
_Stereo_assign_list.Total_e_high_states 28.061
_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 3 ASP QB 77 no 45.0 100.0 0.011 0.011 0.000 3 0 no 0.004 0 0
1 4 VAL QG 78 no 65.0 100.0 0.604 0.604 0.000 3 1 no 0.000 0 0
1 5 LEU QB 22 no 50.0 95.6 0.150 0.157 0.007 12 2 no 0.177 0 0
1 5 LEU QD 36 no 90.0 97.6 0.747 0.766 0.018 10 2 no 0.180 0 0
1 7 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 7 ARG QD 75 no 50.0 100.0 0.171 0.171 0.000 3 0 no 0.017 0 0
1 8 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 9 LEU QB 47 no 100.0 100.0 0.035 0.035 0.000 7 3 no 0.000 0 0
1 9 LEU QD 7 no 100.0 100.0 3.593 3.594 0.002 18 5 no 0.153 0 0
1 10 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLU QG 54 no 0.0 0.0 0.000 0.000 0.000 5 0 no 0.016 0 0
1 11 VAL QG 5 no 20.0 62.1 0.004 0.007 0.003 20 0 no 0.162 0 0
1 12 VAL QG 52 no 50.0 41.6 0.005 0.013 0.008 6 1 no 0.294 0 0
1 13 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0
1 13 LYS QD 30 no 45.0 99.2 0.220 0.222 0.002 11 5 no 0.153 0 0
1 13 LYS QE 100 no 65.0 100.0 0.444 0.444 0.000 1 0 no 0.023 0 0
1 13 LYS QG 29 no 60.0 99.7 0.254 0.255 0.001 11 2 no 0.105 0 0
1 14 ASN QB 3 no 95.0 92.7 0.045 0.049 0.004 22 8 no 0.132 0 0
1 14 ASN QD 2 no 100.0 99.8 0.603 0.604 0.001 22 8 no 0.082 0 0
1 15 PHE QB 11 no 90.0 97.2 0.819 0.843 0.024 15 2 no 0.327 0 0
1 15 PHE QD 94 no 90.0 99.7 0.024 0.024 0.000 2 2 no 0.327 0 0
1 16 GLU QB 12 no 100.0 99.5 0.864 0.869 0.005 15 4 no 0.102 0 0
1 16 GLU QG 24 no 0.0 0.0 0.000 0.005 0.005 12 6 no 0.102 0 0
1 17 LYS QB 4 no 90.0 99.1 0.462 0.466 0.004 21 6 no 0.171 0 0
1 17 LYS QD 25 no 90.0 99.6 0.819 0.822 0.003 12 9 no 0.171 0 0
1 17 LYS QE 79 no 100.0 99.9 0.942 0.943 0.001 3 3 no 0.054 0 0
1 17 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.059 0 0
1 18 VAL QG 10 no 95.0 92.1 0.006 0.006 0.000 15 1 no 0.242 0 0
1 19 ASP QB 8 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 21 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 LYS QD 66 no 80.0 100.0 0.829 0.829 0.000 4 0 no 0.014 0 0
1 22 LYS QE 45 no 95.0 99.9 0.594 0.595 0.001 7 2 no 0.088 0 0
1 22 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.003 0 0
1 23 VAL QG 56 no 10.0 22.5 0.001 0.003 0.002 5 1 no 0.102 0 0
1 25 PRO QB 65 no 100.0 100.0 0.463 0.463 0.000 4 0 no 0.000 0 0
1 26 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 HIS QB 38 no 100.0 99.9 0.358 0.359 0.000 9 0 no 0.088 0 0
1 29 PHE QB 74 no 80.0 100.0 0.011 0.011 0.000 3 0 no 0.000 0 0
1 30 VAL QG 73 no 100.0 0.0 0.000 0.003 0.003 3 0 no 0.120 0 0
1 31 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 31 LYS QD 89 no 25.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 31 LYS QE 64 no 25.0 100.0 0.116 0.116 0.000 4 0 no 0.001 0 0
1 31 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.037 0 0
1 32 ASP QB 43 no 65.0 100.0 0.209 0.209 0.000 7 0 no 0.001 0 0
1 33 LEU QB 40 no 75.0 91.7 0.029 0.031 0.003 8 0 no 0.161 0 0
1 33 LEU QD 102 no 90.0 67.7 0.004 0.006 0.002 1 1 no 0.242 0 0
1 34 GLY QA 49 no 45.0 94.6 0.005 0.006 0.000 6 0 no 0.063 0 0
1 35 LEU QB 63 no 65.0 100.0 0.022 0.022 0.000 4 0 no 0.000 0 0
1 35 LEU QD 34 no 60.0 25.7 0.003 0.011 0.008 10 1 no 0.294 0 0
1 36 ASN QB 9 no 45.0 31.8 0.002 0.005 0.004 16 7 no 0.116 0 0
1 36 ASN QD 14 no 100.0 99.5 1.790 1.799 0.009 15 7 no 0.272 0 0
1 37 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QB 6 no 100.0 99.8 3.791 3.798 0.007 18 2 no 0.119 0 0
1 38 LEU QD 18 no 90.0 85.9 0.081 0.094 0.013 13 2 no 0.195 0 0
1 39 ASP QB 16 no 60.0 19.2 0.001 0.003 0.003 13 0 no 0.227 0 0
1 40 VAL QG 28 no 100.0 100.0 1.462 1.463 0.001 11 0 no 0.108 0 0
1 41 VAL QG 42 no 30.0 41.9 0.004 0.009 0.005 7 0 no 0.170 0 0
1 42 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 43 VAL QG 1 no 90.0 68.0 0.306 0.451 0.144 28 0 no 0.330 0 0
1 44 VAL QG 27 no 85.0 97.1 0.150 0.155 0.005 11 0 no 0.209 0 0
1 45 PHE QB 71 no 5.0 99.7 0.016 0.016 0.000 3 0 no 0.032 0 0
1 45 PHE QD 99 no 75.0 66.8 0.098 0.147 0.049 1 0 no 0.592 0 2
1 47 ILE QG 33 no 90.0 99.9 0.018 0.018 0.000 10 0 no 0.013 0 0
1 48 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 49 GLN QE 61 no 70.0 99.8 0.718 0.720 0.001 4 0 no 0.104 0 0
1 50 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLU QG 101 no 10.0 100.0 0.008 0.008 0.000 1 1 no 0.000 0 0
1 51 PHE QB 15 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 51 PHE QD 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 ILE QG 37 no 85.0 96.3 0.368 0.382 0.014 9 0 no 0.195 0 0
1 53 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 53 LEU QD 97 no 10.0 38.4 0.001 0.002 0.001 1 0 no 0.083 0 0
1 54 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 55 ILE QG 70 no 25.0 99.9 0.031 0.031 0.000 3 0 no 0.025 0 0
1 56 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 57 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 58 HIS QB 85 no 90.0 100.0 0.024 0.024 0.000 2 0 no 0.001 0 0
1 59 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 61 GLU QB 59 no 85.0 100.0 0.032 0.032 0.000 4 0 no 0.000 0 0
1 62 LYS QB 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 ILE QG 44 no 100.0 100.0 1.474 1.474 0.000 7 1 no 0.054 0 0
1 64 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.048 0 0
1 64 GLN QE 46 no 30.0 99.9 0.198 0.198 0.000 7 3 no 0.048 0 0
1 66 ILE QG 39 no 95.0 96.9 0.065 0.067 0.002 8 0 no 0.117 0 0
1 67 PRO QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 68 ASP QB 21 no 0.0 0.0 0.000 0.000 0.000 12 0 no 0.010 0 0
1 70 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
1 71 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 72 TYR QD 95 no 15.0 99.5 0.055 0.055 0.000 1 0 no 0.076 0 0
1 73 ILE QG 58 no 85.0 88.4 0.024 0.027 0.003 4 0 no 0.195 0 0
1 75 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLN QE 41 no 100.0 99.9 0.932 0.932 0.000 8 2 no 0.058 0 0
1 75 GLN QG 93 no 0.0 0.0 0.000 0.000 0.000 2 2 no 0.041 0 0
1 76 ASN QB 23 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.065 0 0
1 76 ASN QD 13 no 100.0 99.9 2.200 2.202 0.001 15 6 no 0.102 0 0
1 77 PRO QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 MET QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LYS QB 68 no 70.0 100.0 0.029 0.029 0.000 3 0 no 0.000 0 0
1 80 LYS QD 57 no 85.0 100.0 0.344 0.344 0.000 4 0 no 0.028 0 0
stop_
save_
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