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 |
|
|
406381 |
1xmw   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xmw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 111
_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 15
_Stereo_assign_list.Total_e_low_states 0.228
_Stereo_assign_list.Total_e_high_states 19.960
_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 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 5 ASN QD 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 6 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 8 TYR QB 25 no 100.0 0.0 0.000 0.011 0.011 10 6 no 0.175 0 0
1 9 LYS QB 80 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.110 0 0
1 10 VAL QG 5 no 100.0 100.0 1.484 1.484 0.000 29 13 no 0.000 0 0
1 13 SER QB 109 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.070 0 0
1 14 GLY QA 108 no 0.0 0.0 0.000 0.012 0.012 2 0 no 0.205 0 0
1 16 SER QB 22 no 93.3 0.0 0.000 0.005 0.005 10 2 no 0.140 0 0
1 17 VAL QG 1 no 93.3 100.0 0.012 0.012 0.000 38 13 no 0.000 0 0
1 18 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 19 LEU QD 4 no 100.0 100.0 0.475 0.475 0.000 33 15 no 0.000 0 0
1 21 CYS QB 21 no 100.0 0.0 0.000 0.007 0.007 10 0 no 0.145 0 0
1 22 PRO QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASP QB 53 no 0.0 0.0 0.000 0.012 0.012 6 0 no 0.102 0 0
1 26 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 ASN QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 28 ASN QD 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LEU QD 3 no 100.0 100.0 0.772 0.772 0.000 33 0 no 0.000 0 0
1 31 TRP QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 32 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLU QB 101 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.113 0 0
1 37 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 HIS QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ASP QB 34 no 100.0 0.0 0.000 0.018 0.018 8 0 no 0.119 0 0
1 44 LYS QB 76 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.078 0 0
1 44 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 HIS QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 46 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LEU QD 14 no 100.0 100.0 0.764 0.764 0.000 20 7 no 0.000 0 0
1 47 VAL QG 18 no 100.0 100.0 5.740 5.740 0.000 13 2 no 0.000 0 0
1 48 LEU QD 10 no 100.0 100.0 2.302 2.302 0.000 22 9 no 0.000 0 0
1 49 GLN QE 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 50 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 52 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 53 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 54 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 56 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 57 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 TYR QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 TYR QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 61 VAL QG 16 no 33.3 100.0 0.097 0.097 0.000 16 0 no 0.000 0 0
1 62 CYS QB 32 no 100.0 0.0 0.000 0.014 0.014 8 0 no 0.174 0 0
1 63 TYR QB 96 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.051 0 0
1 65 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 SER QB 31 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.108 0 0
1 70 ASN QB 95 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.088 0 0
1 72 TYR QB 30 no 100.0 0.0 0.000 0.015 0.015 8 0 no 0.205 0 0
1 73 LEU QD 12 no 100.0 100.0 0.019 0.019 0.000 21 7 no 0.000 0 0
1 74 TYR QB 46 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.042 0 0
1 75 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 LEU QD 6 no 100.0 100.0 1.311 1.311 0.000 26 12 no 0.000 0 0
1 76 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ARG QG 94 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 79 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.000 0 0
1 80 GLY QA 93 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 81 SER QB 92 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.101 0 0
1 114 LEU QB 29 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.120 0 0
1 114 LEU QD 11 no 100.0 100.0 1.077 1.077 0.000 21 6 no 0.000 0 0
1 116 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.000 0 0
1 118 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 121 ASP QB 45 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 123 VAL QG 7 no 100.0 100.0 0.383 0.383 0.000 24 4 no 0.000 0 0
1 124 ILE QG 67 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 125 LEU QD 2 no 100.0 100.0 1.922 1.922 0.000 35 22 no 0.000 0 0
1 126 LYS QB 66 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.146 0 0
1 127 CYS QB 35 no 100.0 0.0 0.000 0.035 0.035 8 2 no 0.239 0 0
1 129 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 130 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 133 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 133 LEU QD 20 no 100.0 100.0 3.192 3.192 0.000 11 0 no 0.000 0 0
1 134 LEU QD 44 no 100.0 100.0 0.090 0.090 0.000 6 0 no 0.000 0 0
1 135 GLN QB 43 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.142 0 0
1 136 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.070 0 0
1 139 GLY QA 63 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.184 0 0
1 140 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 141 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 144 ASP QB 90 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.096 0 0
1 145 ASN QB 41 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.081 0 0
1 145 ASN QD 85 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 148 LEU QB 40 no 100.0 0.0 0.000 0.026 0.026 6 0 no 0.149 0 0
1 148 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 149 ASN QB 28 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.090 0 0
1 149 ASN QD 84 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 150 LEU QD 19 no 100.0 100.0 0.088 0.088 0.000 12 5 no 0.000 0 0
1 151 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 153 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 155 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 157 PRO QB 111 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 157 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 159 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 161 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 162 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 162 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 163 CYS QB 58 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.057 0 0
1 164 GLY QA 88 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.097 0 0
1 165 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 168 LYS QB 57 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.112 0 0
1 168 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 170 PHE QB 26 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.066 0 0
1 172 LEU QD 15 no 40.0 100.0 0.000 0.000 0.000 19 4 no 0.000 0 0
1 173 GLN QE 24 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.019 0 0
1 174 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 22 5 no 0.000 0 0
1 175 TYR QB 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.031 0 0
1 176 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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