NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
397394 |
1svj   |
6029 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1svj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 101
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 0.321
_Stereo_assign_list.Total_e_high_states 108.166
_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 25 SER QB 30 no 100.0 100.0 0.153 0.153 0.000 9 0 no 0.000 0 0
1 27 PHE QB 44 no 100.0 99.7 0.414 0.415 0.001 6 0 no 0.037 0 0
1 29 PRO QB 41 no 100.0 100.0 0.004 0.004 0.000 7 0 no 0.063 0 0
1 29 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 31 GLN QB 64 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.115 0 0
1 32 GLY QA 101 no 100.0 100.0 0.065 0.065 0.000 1 0 no 0.000 0 0
1 33 VAL QG 5 no 100.0 100.0 4.211 4.211 0.000 19 0 no 0.000 0 0
1 34 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 35 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 LEU QB 45 no 100.0 100.0 0.774 0.774 0.000 6 1 no 0.000 0 0
1 43 GLN QB 93 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.052 0 0
1 43 GLN QE 2 no 100.0 98.6 1.978 2.007 0.029 29 4 no 0.123 0 0
1 43 GLN QG 92 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.043 0 0
1 44 LEU QB 75 no 100.0 11.1 0.003 0.027 0.024 3 0 no 0.154 0 0
1 44 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.021 0 0
1 47 LEU QB 35 no 100.0 100.0 0.753 0.753 0.000 8 0 no 0.000 0 0
1 47 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 49 ASP QB 25 no 100.0 99.2 2.483 2.502 0.019 11 4 no 0.129 0 0
1 50 GLU QB 49 no 100.0 98.1 0.728 0.742 0.014 5 0 no 0.093 0 0
1 52 PRO QD 74 no 100.0 100.0 0.215 0.215 0.000 3 0 no 0.000 0 0
1 53 GLU QB 67 no 100.0 100.0 0.098 0.098 0.000 4 2 no 0.000 0 0
1 54 GLY QA 40 no 100.0 0.0 0.000 0.002 0.002 8 6 no 0.047 0 0
1 58 VAL QG 4 no 100.0 100.0 7.120 7.120 0.000 21 6 no 0.000 0 0
1 60 LEU QB 61 no 100.0 100.0 0.107 0.107 0.000 4 0 no 0.000 0 0
1 60 LEU QD 34 no 100.0 100.0 2.722 2.722 0.000 8 0 no 0.000 0 0
1 62 LYS QB 91 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.121 0 0
1 63 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 ARG QB 60 no 100.0 100.0 0.799 0.799 0.000 4 0 no 0.000 0 0
1 65 PHE QB 59 no 100.0 100.0 0.234 0.234 0.000 4 0 no 0.000 0 0
1 65 PHE QD 98 no 100.0 100.0 0.036 0.036 0.000 1 0 no 0.000 0 0
1 66 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ASN QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 70 ARG QD 90 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.089 0 0
1 72 VAL QG 21 no 100.0 100.0 0.358 0.358 0.000 12 4 no 0.000 0 0
1 74 SER QB 33 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.072 0 0
1 75 LEU QB 43 no 100.0 99.9 1.995 1.997 0.002 6 0 no 0.037 0 0
1 75 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 PHE QB 32 no 100.0 99.9 1.297 1.298 0.001 8 0 no 0.029 0 0
1 79 PHE QD 76 no 100.0 100.0 3.137 3.138 0.001 3 2 no 0.033 0 0
1 79 PHE QE 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 80 VAL QG 38 no 100.0 100.0 1.181 1.181 0.000 8 2 no 0.000 0 0
1 81 PRO QB 73 no 100.0 99.9 0.197 0.197 0.000 3 0 no 0.012 0 0
1 81 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 PHE QD 97 no 100.0 100.0 6.105 6.105 0.000 1 0 no 0.000 0 0
1 82 PHE QE 89 no 100.0 100.0 2.455 2.455 0.000 2 0 no 0.000 0 0
1 88 MET QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 SER QB 31 no 100.0 100.0 1.333 1.333 0.000 8 0 no 0.000 0 0
1 90 GLY QA 3 no 100.0 98.8 0.920 0.931 0.011 21 0 no 0.096 0 0
1 91 ILE QG 54 no 100.0 99.7 1.219 1.223 0.004 4 0 no 0.065 0 0
1 92 ASN QD 37 no 100.0 100.0 0.830 0.830 0.000 8 2 no 0.000 0 0
1 93 ILE QG 50 no 100.0 99.6 1.004 1.009 0.005 5 4 no 0.067 0 0
1 94 ASP QB 24 no 100.0 97.8 0.797 0.815 0.018 11 4 no 0.099 0 0
1 95 ASN QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ARG QB 20 no 100.0 100.0 0.779 0.779 0.000 12 4 no 0.000 0 0
1 96 ARG QD 22 no 100.0 100.0 0.137 0.137 0.000 12 6 no 0.000 0 0
1 96 ARG QH1 94 no 100.0 100.0 2.149 2.149 0.000 2 2 no 0.000 0 0
1 97 MET QB 48 no 100.0 100.0 1.906 1.906 0.000 5 0 no 0.000 0 0
1 99 ARG QD 53 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.133 0 0
1 100 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 101 GLY QA 27 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.029 0 0
1 103 VAL QG 19 no 100.0 100.0 0.472 0.472 0.000 12 2 no 0.000 0 0
1 107 ARG QB 36 no 100.0 100.0 1.535 1.535 0.000 8 2 no 0.001 0 0
1 107 ARG QG 86 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.049 0 0
1 109 HIS QB 11 no 100.0 98.7 1.029 1.042 0.014 15 2 no 0.115 0 0
1 110 VAL QG 1 no 100.0 100.0 3.644 3.644 0.000 33 5 no 0.000 0 0
1 111 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 ASN QB 8 no 100.0 99.7 1.066 1.068 0.003 16 6 no 0.053 0 0
1 113 ASN QD 15 no 100.0 96.3 0.016 0.017 0.001 14 0 no 0.025 0 0
1 114 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 GLY QA 46 no 100.0 0.0 0.000 0.037 0.037 6 2 no 0.191 0 0
1 117 PHE QB 69 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 117 PHE QD 52 yes 100.0 100.0 9.059 9.062 0.003 4 0 no 0.054 0 0
1 117 PHE QE 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 118 PRO QB 28 no 100.0 100.0 0.683 0.683 0.000 10 2 no 0.000 0 0
1 118 PRO QD 9 no 100.0 0.0 0.000 0.011 0.011 16 8 no 0.103 0 0
1 121 VAL QG 6 no 100.0 100.0 4.155 4.155 0.000 19 3 no 0.000 0 0
1 122 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 VAL QG 42 no 100.0 100.0 3.510 3.510 0.000 6 0 no 0.000 0 0
1 126 ASP QB 82 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.042 0 0
1 128 VAL QG 14 no 100.0 100.0 1.852 1.852 0.000 14 0 no 0.000 0 0
1 130 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 GLN QG 51 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.089 0 0
1 132 GLY QA 72 no 100.0 100.0 0.065 0.065 0.000 3 0 no 0.000 0 0
1 137 VAL QG 23 no 100.0 100.0 3.414 3.414 0.000 11 1 no 0.000 0 0
1 138 VAL QG 10 no 100.0 100.0 0.532 0.532 0.000 15 2 no 0.000 0 0
1 139 VAL QG 18 no 100.0 100.0 0.004 0.004 0.000 12 0 no 0.000 0 0
1 140 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 142 SER QB 12 no 100.0 99.9 0.676 0.677 0.001 15 6 no 0.029 0 0
1 143 ARG QB 71 no 100.0 100.0 0.306 0.306 0.000 3 0 no 0.000 0 0
1 143 ARG QG 78 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.051 0 0
1 144 VAL QG 13 no 100.0 100.0 7.351 7.351 0.000 15 8 no 0.000 0 0
1 145 LEU QB 26 no 100.0 99.6 2.100 2.107 0.008 10 0 no 0.075 0 0
1 145 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 146 GLY QA 7 no 100.0 98.9 2.657 2.686 0.029 18 4 no 0.171 0 0
1 147 VAL QG 17 no 100.0 100.0 10.515 10.515 0.000 13 0 no 0.000 0 0
1 150 LEU QB 29 no 100.0 99.8 2.018 2.022 0.004 9 0 no 0.054 0 0
1 150 LEU QD 16 no 100.0 100.0 0.486 0.486 0.000 13 0 no 0.000 0 0
1 152 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 3:33:02 AM GMT (wattos1)