NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
622320 |
5yfg   |
36117 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5yfg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.5
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.723
_Stereo_assign_list.Total_e_high_states 45.616
_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 PRO QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ARG QB 37 no 45.0 98.2 0.043 0.043 0.001 7 0 no 0.048 0 0
1 6 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 7 CYS QB 19 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.036 0 0
1 8 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.022 0 0
1 8 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 9 LEU QD 24 no 90.0 100.0 0.413 0.413 0.000 10 2 no 0.062 0 0
1 12 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.019 0 0
1 15 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
1 18 LEU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QD 5 no 100.0 99.9 1.667 1.668 0.001 25 9 no 0.050 0 0
1 19 PRO QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 MET QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 GLY QA 103 no 95.0 99.8 0.000 0.000 0.000 3 0 no 0.027 0 0
1 23 ILE QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASP QB 54 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.072 0 0
1 25 VAL QG 12 no 20.0 99.8 0.144 0.145 0.000 15 4 no 0.029 0 0
1 26 SER QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.023 0 0
1 28 LEU QD 17 no 75.0 100.0 0.122 0.122 0.000 12 4 no 0.006 0 0
1 29 ARG QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ARG QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PRO QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 30 PRO QD 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 31 VAL QG 27 no 20.0 99.6 0.001 0.001 0.000 10 4 no 0.011 0 0
1 32 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 34 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.042 0 0
1 34 ASN QD 30 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.078 0 0
1 35 GLN QB 90 no 100.0 3.0 0.000 0.003 0.003 4 0 no 0.114 0 0
1 35 GLN QE 66 no 35.0 99.9 0.051 0.051 0.000 5 0 no 0.022 0 0
1 36 GLU QB 89 no 60.0 99.6 0.048 0.048 0.000 4 0 no 0.042 0 0
1 39 CYS QB 25 no 5.0 1.2 0.000 0.001 0.001 10 4 no 0.040 0 0
1 42 VAL QG 88 no 70.0 99.7 0.069 0.069 0.000 4 0 no 0.041 0 0
1 44 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 46 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 47 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.011 0 0
1 47 LEU QD 7 no 100.0 100.0 5.035 5.036 0.001 23 6 no 0.045 0 0
1 48 ILE QG 39 no 5.0 99.5 0.003 0.003 0.000 7 1 no 0.018 0 0
1 50 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.018 0 0
1 51 LEU QB 36 no 5.0 89.2 0.006 0.007 0.001 7 0 no 0.060 0 0
1 51 LEU QD 2 no 100.0 100.0 4.383 4.383 0.000 29 4 no 0.042 0 0
1 52 LEU QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QD 42 no 20.0 100.0 0.914 0.914 0.000 7 2 no 0.008 0 0
1 54 LEU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLN QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLN QE 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 57 HIS QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 58 VAL QG 1 no 100.0 100.0 1.489 1.489 0.000 31 0 no 0.036 0 0
1 59 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLY QA 35 no 20.0 49.0 0.001 0.002 0.001 7 0 no 0.080 0 0
1 61 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.070 0 0
1 65 ARG QD 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 TYR QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 PHE QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLU QG 102 no 65.0 100.0 0.234 0.234 0.000 3 0 no 0.009 0 0
1 70 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 71 VAL QG 101 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 72 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 75 GLN QE 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 80 VAL QG 6 no 100.0 99.5 0.330 0.332 0.002 24 2 no 0.054 0 0
1 82 VAL QG 15 no 90.0 100.0 6.172 6.172 0.000 13 2 no 0.029 0 0
1 83 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 VAL QG 10 no 60.0 99.8 0.086 0.086 0.000 18 4 no 0.038 0 0
1 86 GLN QE 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.061 0 0
1 87 PRO QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 88 LEU QB 41 no 30.0 99.9 0.143 0.143 0.000 7 2 no 0.061 0 0
1 88 LEU QD 16 no 15.0 99.8 0.006 0.006 0.000 13 3 no 0.015 0 0
1 90 LEU QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LEU QD 65 no 100.0 100.0 5.174 5.174 0.000 5 0 no 0.000 0 0
1 92 ASN QB 79 no 60.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 92 ASN QD 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 96 ARG QG 100 no 10.0 100.0 0.006 0.006 0.000 3 0 no 0.000 0 0
1 97 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 ARG QD 64 no 100.0 51.5 0.000 0.000 0.000 5 0 no 0.049 0 0
1 99 CYS QB 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 100 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 GLN QE 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 TRP QB 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 104 VAL QG 3 no 100.0 100.0 3.772 3.772 0.000 26 6 no 0.037 0 0
1 105 LEU QD 4 no 100.0 100.0 0.544 0.544 0.000 25 6 no 0.000 0 0
1 106 SER QB 63 no 30.0 100.0 0.010 0.010 0.000 5 0 no 0.000 0 0
1 110 GLN QE 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
1 110 GLN QG 76 no 100.0 99.9 1.914 1.916 0.001 4 0 no 0.060 0 0
1 116 GLN QE 75 no 100.0 100.0 0.876 0.876 0.000 4 0 no 0.028 0 0
1 121 ASP QB 130 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 125 HIS QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 GLN QB 38 no 55.0 100.0 0.224 0.224 0.000 7 1 no 0.004 0 0
1 126 GLN QE 104 no 25.0 100.0 0.077 0.078 0.000 3 1 no 0.023 0 0
1 128 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.016 0 0
1 129 LEU QD 20 no 50.0 100.0 0.682 0.682 0.000 11 1 no 0.014 0 0
1 131 LEU QD 9 no 100.0 99.9 1.379 1.380 0.001 18 2 no 0.047 0 0
1 132 PRO QB 113 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.050 0 0
1 132 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 134 TYR QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 GLN QE 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 137 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 140 LEU QD 13 no 20.0 99.9 0.205 0.205 0.000 15 5 no 0.021 0 0
1 143 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 143 ASN QD 22 no 20.0 100.0 0.052 0.052 0.000 10 1 no 0.018 0 0
1 146 PRO QB 98 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 147 PRO QB 110 no 25.0 98.9 0.021 0.021 0.000 2 0 no 0.063 0 0
1 147 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 154 GLY QA 62 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.056 0 0
1 155 PRO QB 61 no 100.0 99.7 0.190 0.190 0.001 6 4 no 0.056 0 0
1 157 ASN QD 46 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.075 0 0
1 160 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 162 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 165 LEU QD 14 no 15.0 0.5 0.010 1.955 1.945 14 8 yes 1.693 5 10
1 168 PHE QB 40 no 100.0 100.0 0.031 0.031 0.000 7 2 no 0.005 0 0
1 168 PHE QD 96 yes 75.0 69.7 0.316 0.454 0.138 4 2 no 0.000 0 0
1 168 PHE QE 105 yes 75.0 58.7 0.874 1.491 0.616 3 3 no 0.356 0 0
1 169 GLU QG 95 no 55.0 100.0 0.216 0.216 0.000 4 2 no 0.000 0 0
1 170 GLN QE 34 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.009 0 0
1 171 LEU QB 33 no 100.0 100.0 0.025 0.025 0.000 7 0 no 0.000 0 0
1 171 LEU QD 11 no 100.0 100.0 3.282 3.282 0.000 17 6 no 0.033 0 0
1 172 VAL QG 8 no 95.0 100.0 0.969 0.969 0.000 21 7 no 0.020 0 0
1 177 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 178 HIS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 179 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 180 PRO QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 180 PRO QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 181 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 182 ILE QG 44 no 80.0 100.0 0.664 0.664 0.000 6 0 no 0.024 0 0
1 183 PHE QB 68 no 85.0 99.8 0.013 0.013 0.000 4 0 no 0.025 0 0
1 186 GLN QE 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 5, 2024 5:19:25 AM GMT (wattos1)