NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
417984 |
2do8   |
7121 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2do8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 135
_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 0.347
_Stereo_assign_list.Total_e_high_states 45.554
_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 2 PHE QB 134 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 5 LEU QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LEU QD 7 no 100.0 100.0 1.449 1.449 0.000 15 5 no 0.000 0 0
1 6 GLN QG 46 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.231 0 0
1 7 GLY QA 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LYS QB 28 no 100.0 99.9 1.070 1.071 0.001 8 0 no 0.102 0 0
1 8 LYS QD 85 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.251 0 0
1 10 ILE QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 TYR QB 84 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.251 0 0
1 21 PHE QB 83 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.255 0 0
1 22 ASP QB 129 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.410 0 0
1 25 VAL QG 91 no 25.0 99.5 0.040 0.041 0.000 3 0 no 0.066 0 0
1 28 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.069 0 0
1 31 HIS QB 45 no 5.0 0.0 0.000 0.007 0.007 6 0 no 0.135 0 0
1 33 ASP QB 81 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.037 0 0
1 35 GLY QA 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ILE QG 127 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.086 0 0
1 38 GLY QA 23 no 100.0 99.6 0.372 0.374 0.001 9 0 no 0.071 0 0
1 39 VAL QG 22 no 100.0 100.0 1.896 1.896 0.000 9 0 no 0.000 0 0
1 44 PRO QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QB 80 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.087 0 0
1 47 LEU QD 3 no 100.0 100.0 1.022 1.022 0.000 19 4 no 0.064 0 0
1 49 VAL QG 17 no 100.0 100.0 0.038 0.038 0.000 10 0 no 0.000 0 0
1 50 LEU QD 16 no 55.0 99.8 0.001 0.001 0.000 10 0 no 0.007 0 0
1 51 GLU QB 12 no 100.0 0.0 0.000 0.011 0.011 12 4 no 0.175 0 0
1 52 LEU QB 79 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.072 0 0
1 52 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 53 LEU QD 2 no 85.0 99.9 2.143 2.145 0.002 22 4 no 0.097 0 0
1 55 ARG QB 125 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.253 0 0
1 55 ARG QD 124 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.139 0 0
1 56 MET QB 59 no 70.0 95.7 0.082 0.085 0.004 5 2 no 0.219 0 0
1 56 MET QG 86 no 0.0 0.0 0.000 0.003 0.003 4 2 no 0.106 0 0
1 57 ASP QB 123 no 30.0 80.5 0.024 0.030 0.006 2 0 no 0.176 0 0
1 58 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.016 0 0
1 60 MET QG 122 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.071 0 0
1 62 LYS QB 78 no 50.0 87.3 0.004 0.005 0.001 4 0 no 0.067 0 0
1 70 GLN QB 77 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.134 0 0
1 70 GLN QE 121 no 90.0 100.0 0.903 0.903 0.000 2 0 no 0.015 0 0
1 72 VAL QG 9 no 100.0 99.5 1.139 1.145 0.006 14 2 no 0.134 0 0
1 73 LEU QB 25 no 95.0 99.2 0.263 0.265 0.002 9 3 no 0.084 0 0
1 73 LEU QD 6 no 100.0 99.8 1.734 1.738 0.004 15 3 no 0.121 0 0
1 74 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 ASN QD 120 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.171 0 0
1 76 GLY QA 135 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.012 0 0
1 77 PRO QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 PRO QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 VAL QG 5 no 100.0 100.0 3.827 3.827 0.000 15 2 no 0.000 0 0
1 79 ASN QD 133 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 80 GLN QB 43 no 50.0 93.5 0.194 0.208 0.013 6 0 no 0.181 0 0
1 80 GLN QG 75 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.223 0 0
1 81 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 ARG QG 27 no 0.0 0.0 0.000 0.005 0.005 8 0 no 0.122 0 0
1 83 GLY QA 48 no 100.0 100.0 1.455 1.455 0.000 6 2 no 0.000 0 0
1 86 VAL QG 19 no 100.0 100.0 0.104 0.104 0.000 10 2 no 0.000 0 0
1 87 HIS QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 88 SER QB 73 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.121 0 0
1 89 LYS QB 117 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.202 0 0
1 91 ASP QB 72 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.220 0 0
1 93 GLU QB 116 no 60.0 43.4 0.016 0.036 0.020 2 0 no 0.258 0 0
1 96 HIS QB 115 no 100.0 0.0 0.000 0.038 0.038 2 0 no 0.385 0 0
1 97 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 98 TYR QB 89 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.054 0 0
1 100 VAL QG 4 no 100.0 100.0 8.508 8.512 0.004 18 0 no 0.203 0 0
1 103 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 104 ILE QG 56 no 70.0 99.3 0.086 0.087 0.001 5 0 no 0.059 0 0
1 106 LEU QB 114 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.136 0 0
1 106 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.054 0 0
1 109 SER QB 113 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 111 ASP QB 40 no 100.0 0.0 0.000 0.022 0.022 6 0 no 0.268 0 0
1 112 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 113 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 113 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 114 ASP QB 34 no 100.0 96.3 0.134 0.139 0.005 7 0 no 0.118 0 0
1 115 SER QB 55 no 95.0 99.6 0.112 0.113 0.000 5 0 no 0.090 0 0
1 116 PHE QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 GLN QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 PRO QB 54 no 70.0 99.8 0.260 0.261 0.000 5 0 no 0.054 0 0
1 122 PRO QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 GLU QG 15 no 100.0 98.7 0.217 0.219 0.003 10 0 no 0.116 0 0
1 124 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 124 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 125 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 VAL QG 8 no 95.0 100.0 0.338 0.338 0.000 14 0 no 0.000 0 0
1 128 CYS QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 LEU QB 47 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.104 0 0
1 129 LEU QD 13 no 100.0 99.0 0.593 0.598 0.006 11 2 no 0.217 0 0
1 130 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 CYS QB 53 no 100.0 99.4 0.764 0.769 0.005 5 0 no 0.136 0 0
1 135 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0
1 137 HIS QB 104 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0
1 138 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 139 LEU QB 69 no 100.0 99.9 0.068 0.068 0.000 4 0 no 0.027 0 0
1 139 LEU QD 1 no 100.0 100.0 11.794 11.794 0.000 27 5 no 0.050 0 0
1 140 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 141 GLN QB 20 no 100.0 0.0 0.000 0.012 0.012 10 6 no 0.137 0 0
1 141 GLN QE 58 no 100.0 99.4 0.808 0.814 0.005 5 2 no 0.172 0 0
1 141 GLN QG 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 142 GLU QG 93 no 30.0 83.1 0.024 0.028 0.005 3 1 no 0.253 0 0
1 143 ILE QG 29 no 100.0 100.0 0.274 0.274 0.000 8 1 no 0.020 0 0
1 145 GLN QB 30 no 100.0 100.0 0.149 0.149 0.000 8 2 no 0.024 0 0
1 145 GLN QE 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 145 GLN QG 24 no 100.0 98.7 0.472 0.479 0.006 9 1 no 0.148 0 0
1 146 ASN QB 57 no 100.0 99.7 1.246 1.250 0.004 5 2 no 0.090 0 0
1 146 ASN QD 92 no 100.0 99.8 0.130 0.130 0.000 3 1 no 0.041 0 0
1 147 TYR QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 149 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 149 LEU QD 33 no 100.0 100.0 0.448 0.448 0.000 7 0 no 0.000 0 0
1 150 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 150 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 151 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.021 0 0
1 152 GLU QB 65 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.137 0 0
1 152 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 156 GLN QB 14 no 100.0 99.4 0.169 0.170 0.001 11 4 no 0.091 0 0
1 156 GLN QE 21 no 100.0 0.0 0.000 0.005 0.005 10 10 no 0.143 0 0
1 156 GLN QG 18 no 100.0 99.3 0.422 0.425 0.003 10 2 no 0.099 0 0
1 158 LEU QB 63 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.147 0 0
1 158 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 159 PHE QB 90 no 85.0 99.1 0.411 0.415 0.004 3 0 no 0.093 0 0
1 160 GLU QB 31 no 100.0 0.0 0.000 0.010 0.010 8 4 no 0.196 0 0
1 160 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 164 LEU QB 62 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0
1 164 LEU QD 100 no 15.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 169 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 172 GLU QB 98 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.162 0 0
1 173 MET QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 173 MET QG 97 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.142 0 0
1 174 LEU QB 61 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.114 0 0
1 174 LEU QD 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.019 0 0
1 176 ILE QG 60 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.110 0 0
1 178 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 179 ILE QG 35 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.115 0 0
1 180 LEU QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 185 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, April 29, 2024 8:43:02 PM GMT (wattos1)