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 |
|
|
461322 |
2dav   |
11212 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dav
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 134
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.720
_Stereo_assign_list.Total_e_high_states 250.074
_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 9 LEU QD 134 no 60.0 11.6 0.087 0.752 0.665 1 0 yes 2.164 5 10
1 12 GLU QB 24 no 100.0 99.9 0.919 0.920 0.001 16 0 no 0.102 0 0
1 12 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.061 0 0
1 13 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.007 0 0
1 13 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 14 PRO QB 35 no 100.0 100.0 1.006 1.006 0.000 14 0 no 0.011 0 0
1 14 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 15 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 GLN QE 88 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 16 GLY QA 61 no 100.0 100.0 1.582 1.582 0.000 11 2 no 0.000 0 0
1 17 GLY QA 66 no 100.0 100.0 1.920 1.920 0.000 10 0 no 0.010 0 0
1 19 VAL QG 3 no 100.0 100.0 35.156 35.156 0.000 37 8 no 0.036 0 0
1 20 LYS QB 6 no 100.0 100.0 5.685 5.686 0.000 23 8 no 0.036 0 0
1 21 VAL QG 2 no 100.0 100.0 31.142 31.142 0.000 40 13 no 0.058 0 0
1 22 GLY QA 28 no 100.0 100.0 3.258 3.259 0.001 16 8 no 0.043 0 0
1 23 GLU QB 42 no 100.0 100.0 3.337 3.338 0.001 14 6 no 0.043 0 0
1 23 GLU QG 87 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.121 0 0
1 24 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 25 ILE QG 37 no 100.0 100.0 0.371 0.371 0.000 14 2 no 0.020 0 0
1 28 ILE QG 43 no 100.0 100.0 3.920 3.920 0.000 13 0 no 0.020 0 0
1 30 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.067 0 0
1 32 LYS QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LYS QD 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LYS QG 64 no 100.0 100.0 5.198 5.198 0.000 11 4 no 0.009 0 0
1 34 GLU QB 91 no 100.0 100.0 1.243 1.243 0.000 7 0 no 0.015 0 0
1 34 GLU QG 20 no 100.0 100.0 2.259 2.259 0.000 17 4 no 0.019 0 0
1 35 ASP QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.046 0 0
1 37 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.015 0 0
1 37 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 38 ARG QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ARG QG 56 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.174 0 0
1 39 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.029 0 0
1 39 LYS QE 55 no 100.0 0.0 0.000 0.010 0.010 12 8 no 0.224 0 0
1 39 LYS QG 54 no 0.0 0.0 0.000 0.010 0.010 12 6 no 0.224 0 0
1 40 PRO QB 34 no 100.0 100.0 1.890 1.890 0.000 14 0 no 0.013 0 0
1 40 PRO QD 8 no 100.0 100.0 1.523 1.523 0.000 22 4 no 0.037 0 0
1 40 PRO QG 18 no 100.0 100.0 1.032 1.032 0.000 17 3 no 0.010 0 0
1 42 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 43 LYS QB 21 no 100.0 100.0 1.150 1.150 0.000 17 5 no 0.010 0 0
1 43 LYS QE 106 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.065 0 0
1 43 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 44 TRP QB 22 no 100.0 100.0 2.153 2.153 0.000 17 10 no 0.007 0 0
1 45 PHE QB 108 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 46 LYS QB 119 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 46 LYS QE 53 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.055 0 0
1 46 LYS QG 85 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.088 0 0
1 47 GLY QA 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 48 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 48 LYS QE 107 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.247 0 0
1 48 LYS QG 72 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.247 0 0
1 49 TRP QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 MET QB 67 no 100.0 100.0 2.932 2.932 0.000 10 2 no 0.012 0 0
1 50 MET QG 52 no 0.0 0.0 0.000 0.000 0.000 12 4 no 0.030 0 0
1 51 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 52 LEU QB 92 no 100.0 100.0 1.433 1.433 0.000 7 3 no 0.000 0 0
1 52 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 18 2 no 0.014 0 0
1 54 SER QB 98 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.086 0 0
1 55 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 LYS QD 79 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.031 0 0
1 55 LYS QE 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.030 0 0
1 58 LYS QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QG 78 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.131 0 0
1 59 HIS QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 60 LEU QB 33 no 100.0 100.0 1.574 1.574 0.000 15 4 no 0.000 0 0
1 60 LEU QD 10 no 100.0 0.0 0.000 0.001 0.001 22 8 no 0.046 0 0
1 61 GLN QB 41 no 100.0 100.0 5.535 5.535 0.000 14 4 no 0.026 0 0
1 61 GLN QE 27 no 100.0 100.0 0.744 0.744 0.000 16 4 no 0.002 0 0
1 61 GLN QG 45 no 100.0 100.0 3.479 3.479 0.000 13 2 no 0.041 0 0
1 62 LEU QB 71 no 100.0 100.0 0.800 0.800 0.000 10 4 no 0.000 0 0
1 62 LEU QD 4 no 100.0 100.0 27.093 27.093 0.000 36 13 no 0.040 0 0
1 63 LYS QB 13 no 100.0 100.0 3.102 3.103 0.001 18 0 no 0.096 0 0
1 64 GLU QB 49 no 100.0 100.0 1.028 1.028 0.000 12 0 no 0.063 0 0
1 67 GLU QB 58 no 100.0 100.0 1.105 1.105 0.000 11 0 no 0.023 0 0
1 67 GLU QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 68 ARG QB 11 no 100.0 100.0 2.421 2.422 0.000 20 4 no 0.034 0 0
1 68 ARG QG 23 no 100.0 100.0 0.904 0.904 0.000 16 0 no 0.028 0 0
1 69 HIS QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 71 ARG QD 40 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.029 0 0
1 72 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 73 TYR QB 48 no 100.0 99.9 1.580 1.581 0.001 13 3 no 0.097 0 0
1 75 PHE QB 29 no 100.0 100.0 0.700 0.700 0.000 15 0 no 0.015 0 0
1 76 GLU QB 17 no 100.0 100.0 3.273 3.273 0.000 17 0 no 0.005 0 0
1 77 MET QB 60 no 100.0 100.0 0.357 0.357 0.000 11 2 no 0.029 0 0
1 77 MET QG 7 no 100.0 100.0 2.096 2.096 0.000 23 9 no 0.025 0 0
1 78 GLN QB 16 no 100.0 100.0 6.208 6.208 0.001 18 4 no 0.050 0 0
1 78 GLN QE 36 no 100.0 100.0 1.063 1.064 0.000 14 2 no 0.023 0 0
1 79 ILE QG 12 no 100.0 100.0 3.436 3.436 0.000 19 1 no 0.000 0 0
1 80 ILE QG 19 no 100.0 99.9 1.814 1.815 0.001 17 4 no 0.073 0 0
1 81 LYS QB 30 no 100.0 100.0 0.996 0.997 0.000 15 2 no 0.029 0 0
1 81 LYS QD 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 81 LYS QG 47 no 100.0 100.0 1.805 1.805 0.000 13 3 no 0.009 0 0
1 83 LYS QB 51 no 100.0 100.0 0.219 0.219 0.000 12 3 no 0.020 0 0
1 83 LYS QD 46 no 100.0 100.0 1.441 1.441 0.000 13 3 no 0.029 0 0
1 83 LYS QE 70 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.084 0 0
1 83 LYS QG 32 no 100.0 100.0 0.590 0.590 0.000 15 4 no 0.000 0 0
1 84 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.061 0 0
1 85 ASN QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 PHE QB 31 no 100.0 100.0 0.674 0.674 0.000 15 3 no 0.003 0 0
1 88 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.011 0 0
1 89 ASN QB 39 no 100.0 100.0 1.012 1.012 0.000 14 4 no 0.012 0 0
1 89 ASN QD 59 no 100.0 100.0 0.285 0.285 0.000 11 2 no 0.000 0 0
1 90 TYR QB 90 no 100.0 100.0 1.138 1.138 0.000 7 0 no 0.000 0 0
1 91 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 91 ARG QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 CYS QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 GLU QB 62 no 100.0 100.0 3.211 3.211 0.000 11 3 no 0.012 0 0
1 93 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 94 VAL QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 97 LYS QD 93 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.109 0 0
1 97 LYS QE 81 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.174 0 0
1 97 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.034 0 0
1 98 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 LYS QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 LYS QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.069 0 0
1 105 PHE QB 104 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 107 LEU QB 5 no 100.0 100.0 1.909 1.909 0.000 25 5 no 0.017 0 0
1 107 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.056 0 0
1 108 GLU QB 14 no 100.0 100.0 2.394 2.395 0.000 18 2 no 0.032 0 0
1 108 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.045 0 0
1 109 VAL QG 1 no 100.0 100.0 48.167 48.168 0.001 48 9 no 0.061 0 0
1 110 HIS QB 44 no 100.0 100.0 4.624 4.624 0.000 13 2 no 0.006 0 0
1 111 GLU QB 63 no 100.0 100.0 2.545 2.545 0.000 11 4 no 0.000 0 0
1 111 GLU QG 68 no 100.0 100.0 0.834 0.834 0.000 10 3 no 0.000 0 0
1 112 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.007 0 0
1 117 PRO QD 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 ASN QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 ILE QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 SER QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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