NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
602276 |
5iay   |
30019 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5iay
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 128
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.8
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 3.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.865
_Stereo_assign_list.Total_e_high_states 27.913
_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 1 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.048 0 0
1 1 LEU QD 28 no 100.0 0.0 0.000 0.081 0.081 12 8 no 0.475 0 0
1 2 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 3 LYS QG 107 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.111 0 0
1 4 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 5 ASN QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ASN QD 127 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.092 0 0
1 6 GLU QB 11 no 100.0 98.9 0.717 0.725 0.008 17 6 no 0.188 0 0
1 6 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 7 TYR QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 VAL QG 3 no 100.0 98.9 2.057 2.080 0.022 26 8 no 0.151 0 0
1 11 ARG QD 126 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.144 0 0
1 12 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.008 0 0
1 14 ASN QB 82 no 5.0 100.0 0.002 0.002 0.000 6 4 no 0.000 0 0
1 14 ASN QD 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 MET QG 26 no 100.0 99.5 0.401 0.403 0.002 12 4 no 0.063 0 0
1 16 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.029 0 0
1 22 GLN QE 48 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.023 0 0
1 23 VAL QG 10 no 100.0 0.0 0.000 0.001 0.001 18 6 no 0.056 0 0
1 24 VAL QG 46 no 100.0 0.0 0.000 0.161 0.161 10 4 no 0.419 0 0
1 25 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.028 0 0
1 25 ARG QD 60 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.057 0 0
1 26 VAL QG 13 no 100.0 100.0 0.062 0.062 0.000 16 2 no 0.557 0 2
1 28 ARG QB 45 no 55.0 53.4 1.538 2.879 1.341 10 4 yes 1.698 9 12
1 31 PRO QB 37 no 95.0 74.8 0.931 1.245 0.314 10 0 no 0.705 0 5
1 31 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 ARG QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 PRO QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 PRO QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ARG QB 44 no 100.0 86.4 0.044 0.051 0.007 10 4 no 0.200 0 0
1 43 PRO QB 29 no 95.0 100.0 0.196 0.196 0.000 11 2 no 0.039 0 0
1 43 PRO QD 27 no 40.0 5.9 0.169 2.886 2.717 12 6 yes 2.674 13 22
1 43 PRO QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.055 0 0
1 47 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 VAL QG 4 no 100.0 99.8 4.577 4.587 0.010 24 2 no 0.160 0 0
1 50 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 52 HIS QB 54 no 25.0 100.0 0.019 0.019 0.000 8 0 no 0.000 0 0
1 53 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.048 0 0
1 54 LYS QB 72 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.049 0 0
1 54 LYS QD 62 no 90.0 99.4 0.515 0.518 0.003 7 0 no 0.135 0 0
1 54 LYS QG 22 yes 80.0 66.6 0.901 1.352 0.451 13 6 yes 0.813 0 18
1 56 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 PRO QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ASN QB 71 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.110 0 0
1 61 ASN QD 59 no 100.0 100.0 0.846 0.847 0.000 8 4 no 0.082 0 0
1 62 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 VAL QG 105 no 100.0 0.0 0.000 0.290 0.290 4 2 no 0.000 0 0
1 64 VAL QG 14 no 10.0 99.4 0.111 0.112 0.001 16 4 no 0.082 0 0
1 65 GLN QB 49 no 80.0 91.6 0.048 0.053 0.004 9 3 no 0.208 0 0
1 65 GLN QE 30 no 95.0 89.3 0.073 0.082 0.009 11 3 no 0.208 0 0
1 65 GLN QG 98 no 75.0 92.8 0.049 0.052 0.004 4 0 no 0.172 0 0
1 67 ASN QB 53 no 100.0 99.9 0.023 0.023 0.000 8 0 no 0.014 0 0
1 67 ASN QD 47 no 15.0 90.8 0.007 0.008 0.001 9 0 no 0.038 0 0
1 69 ARG QB 70 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.105 0 0
1 71 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 24 4 no 0.000 0 0
1 78 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.074 0 0
1 81 TRP QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLN QE 35 no 100.0 0.0 0.000 0.009 0.009 10 0 no 0.129 0 0
1 82 GLN QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 83 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.022 0 0
1 84 LEU QD 117 no 20.0 99.9 0.170 0.170 0.000 2 0 no 0.034 0 0
1 85 GLU QB 81 no 30.0 100.0 0.027 0.027 0.000 6 4 no 0.000 0 0
1 85 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 87 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLN QE 6 no 45.0 99.5 0.072 0.072 0.000 19 6 no 0.056 0 0
1 88 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 89 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.028 0 0
1 90 VAL QG 2 no 100.0 99.8 1.028 1.031 0.002 26 0 no 0.121 0 0
1 92 LEU QD 7 no 45.0 99.8 0.306 0.306 0.001 18 0 no 0.071 0 0
1 95 ASN QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ASN QD 84 no 55.0 100.0 0.058 0.059 0.000 6 6 no 0.015 0 0
1 96 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 96 PRO QG 79 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 97 ASP QB 64 no 5.0 77.3 0.033 0.043 0.010 7 2 no 0.124 0 0
1 98 ASN QB 21 no 40.0 67.4 0.000 0.000 0.000 13 6 no 0.033 0 0
1 98 ASN QD 20 no 100.0 97.1 0.025 0.026 0.001 14 8 no 0.047 0 0
1 99 PRO QD 39 no 100.0 100.0 0.121 0.121 0.000 10 2 no 0.023 0 0
1 100 LYS QB 68 no 100.0 100.0 0.020 0.020 0.000 6 0 no 0.000 0 0
1 100 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 106 TYR QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 SER QB 42 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.022 0 0
1 112 ARG QB 18 no 100.0 100.0 0.261 0.261 0.000 16 8 no 0.011 0 0
1 112 ARG QD 78 no 45.0 100.0 0.007 0.007 0.000 6 4 no 0.000 0 0
1 112 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 113 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 LYS QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 LYS QG 51 no 90.0 96.2 0.134 0.140 0.005 8 0 no 0.160 0 0
1 114 ARG QB 50 no 95.0 100.0 0.181 0.181 0.000 8 0 no 0.000 0 0
1 114 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 122 LEU QD 19 no 30.0 34.9 0.006 0.019 0.012 14 0 no 0.206 0 0
1 123 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.017 0 0
1 125 ASN QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 ASN QD 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.022 0 0
1 126 VAL QG 9 no 100.0 100.0 0.184 0.184 0.000 18 4 no 0.000 0 0
1 127 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 128 LEU QB 15 no 100.0 99.9 1.673 1.675 0.002 16 6 no 0.070 0 0
1 128 LEU QD 1 no 100.0 97.5 1.608 1.650 0.042 38 18 no 0.882 0 1
1 129 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 131 ASP QB 63 no 100.0 99.6 0.137 0.137 0.001 7 2 no 0.046 0 0
1 132 SER QB 24 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.002 0 0
1 133 LEU QB 17 no 100.0 100.0 0.525 0.525 0.000 16 8 no 0.000 0 0
1 133 LEU QD 16 no 100.0 0.0 0.000 0.039 0.039 16 8 no 0.882 0 1
1 134 ASN QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 ASP QB 85 no 100.0 100.0 1.130 1.130 0.000 5 0 no 0.014 0 0
1 141 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 142 ASP QB 91 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.182 0 0
1 144 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 146 LYS QD 12 no 45.0 19.1 0.063 0.330 0.267 16 0 yes 1.060 6 6
1 148 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 148 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 150 PRO QB 55 no 100.0 100.0 0.677 0.677 0.000 8 4 no 0.007 0 0
1 150 PRO QD 40 no 85.0 100.0 0.314 0.314 0.000 10 4 no 0.000 0 0
1 150 PRO QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 151 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 5 LYS QE 109 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
2 6 TRP QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 8 ARG QG 108 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. Sunday, June 30, 2024 1:14:49 PM GMT (wattos1)