NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
646105 |
6tg5   |
34451 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6tg5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 143
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 9.8
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 6.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.298
_Stereo_assign_list.Total_e_high_states 55.011
_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 29 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 30 ASP QB 61 no 80.0 95.0 0.277 0.291 0.015 12 7 no 0.259 0 0
1 31 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 31 PRO QD 43 no 15.0 37.3 0.000 0.000 0.000 14 12 no 0.064 0 0
1 31 PRO QG 98 no 100.0 100.0 0.013 0.013 0.000 6 3 no 0.242 0 0
1 32 PHE QB 92 no 45.0 94.0 0.001 0.001 0.000 7 2 no 0.035 0 0
1 32 PHE QD 116 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 34 LEU QB 106 no 95.0 92.8 0.076 0.082 0.006 4 1 no 0.672 0 2
1 34 LEU QD 143 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 35 ASN QB 84 no 100.0 100.0 0.004 0.004 0.000 8 4 no 0.276 0 0
1 35 ASN QD 76 no 5.0 76.7 0.120 0.157 0.037 9 7 no 0.000 0 0
1 36 HIS QB 79 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 37 GLN QB 83 no 35.0 99.6 0.092 0.092 0.000 8 4 no 0.086 0 0
1 37 GLN QE 118 no 100.0 3.3 0.000 0.000 0.000 3 3 no 0.086 0 0
1 37 GLN QG 132 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 38 VAL QG 19 no 75.0 84.5 2.115 2.503 0.388 20 12 yes 1.050 5 8
1 39 MET QB 64 no 55.0 100.0 0.002 0.002 0.000 11 4 no 0.000 0 0
1 39 MET QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASP QB 126 no 100.0 100.0 0.004 0.004 0.000 2 1 no 0.276 0 0
1 41 GLN QB 142 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.018 0 0
1 41 GLN QE 95 no 15.0 100.0 0.001 0.001 0.000 7 7 no 0.000 0 0
1 41 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 15 7 no 0.000 0 0
1 42 VAL QG 5 no 70.0 44.7 0.428 0.957 0.529 34 20 no 0.929 0 12
1 43 PHE QB 24 yes 100.0 100.0 0.686 0.686 0.000 18 8 no 0.020 0 0
1 43 PHE QD 125 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 44 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 45 GLN QB 86 no 20.0 94.5 0.039 0.041 0.002 8 5 no 0.000 0 0
1 45 GLN QE 32 no 90.0 81.0 0.001 0.001 0.000 17 14 no 0.098 0 0
1 45 GLN QG 12 no 20.0 20.1 0.044 0.218 0.174 22 13 no 0.141 0 0
1 46 VAL QG 4 no 80.0 67.8 1.777 2.621 0.844 37 25 yes 1.831 4 13
1 47 GLU QB 36 no 100.0 100.0 0.029 0.029 0.000 15 7 no 0.000 0 0
1 47 GLU QG 51 no 95.0 98.8 0.597 0.604 0.007 13 6 no 0.387 0 0
1 48 HIS QB 100 no 10.0 31.9 0.028 0.089 0.061 5 0 no 0.881 0 2
1 49 GLN QB 54 no 90.0 100.0 0.136 0.136 0.000 13 8 no 0.028 0 0
1 49 GLN QE 42 no 100.0 99.9 0.029 0.029 0.000 14 12 no 0.118 0 0
1 49 GLN QG 26 no 55.0 90.0 0.303 0.336 0.034 18 13 no 0.992 0 2
1 50 ILE QG 91 no 100.0 100.0 0.050 0.050 0.000 7 2 no 0.227 0 0
1 52 GLN QE 108 no 100.0 100.0 0.000 0.000 0.000 4 3 no 0.086 0 0
1 52 GLN QG 102 no 40.0 91.8 0.127 0.138 0.011 5 2 no 0.474 0 0
1 53 VAL QG 14 no 100.0 99.7 2.402 2.409 0.007 21 11 no 0.264 0 0
1 54 LEU QB 35 yes 100.0 100.0 0.518 0.518 0.000 15 4 no 0.000 0 0
1 54 LEU QD 55 no 65.0 92.2 0.826 0.896 0.070 13 10 no 0.598 0 9
1 55 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 57 LYS QB 60 no 100.0 100.0 0.011 0.011 0.000 12 7 no 0.381 0 0
1 57 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 57 LYS QG 81 no 55.0 62.1 0.008 0.013 0.005 8 3 no 0.277 0 0
1 58 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 59 GLY QA 141 yes 100.0 100.0 0.106 0.106 0.000 1 0 no 0.000 0 0
1 60 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.000 0 0
1 60 PRO QD 50 no 5.0 100.0 0.000 0.000 0.000 13 6 no 0.000 0 0
1 60 PRO QG 107 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 61 LEU QB 41 no 50.0 14.9 0.002 0.016 0.014 14 9 no 0.219 0 0
1 61 LEU QD 77 no 80.0 58.0 0.053 0.091 0.038 9 8 no 0.811 0 2
1 62 VAL QG 59 yes 80.0 98.7 0.132 0.134 0.002 12 7 no 0.139 0 0
1 64 VAL QG 31 no 70.0 58.4 0.362 0.621 0.259 17 12 no 0.783 0 9
1 65 GLU QB 48 no 100.0 100.0 0.002 0.002 0.000 13 4 no 0.174 0 0
1 65 GLU QG 122 no 100.0 100.0 0.005 0.005 0.000 2 0 no 0.284 0 0
1 66 ILE QG 27 yes 100.0 100.0 0.167 0.167 0.000 17 1 no 0.006 0 0
1 67 ASP QB 73 no 85.0 56.6 0.013 0.023 0.010 9 3 no 0.280 0 0
1 68 SER QB 18 no 40.0 86.5 0.043 0.050 0.007 20 12 no 0.174 0 0
1 69 ARG QB 57 no 25.0 100.0 0.008 0.008 0.000 12 2 no 0.000 0 0
1 69 ARG QD 114 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 69 ARG QG 65 no 60.0 100.0 0.035 0.035 0.000 11 6 no 0.000 0 0
1 70 PHE QB 25 no 100.0 99.9 0.024 0.024 0.000 18 12 no 0.022 0 0
1 70 PHE QD 131 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 71 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 72 ASP QB 140 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 LEU QB 16 no 60.0 31.0 0.026 0.083 0.058 21 15 no 0.831 0 1
1 73 LEU QD 1 no 40.0 44.0 0.379 0.861 0.482 39 25 no 0.994 0 11
1 74 GLY QA 53 yes 100.0 35.8 0.434 1.211 0.777 13 8 yes 1.853 5 10
1 75 LEU QB 11 no 100.0 100.0 0.227 0.228 0.000 25 18 no 0.022 0 0
1 75 LEU QD 8 no 80.0 94.4 4.822 5.106 0.284 31 18 no 0.854 0 8
1 76 SER QB 72 no 100.0 91.4 0.000 0.000 0.000 9 1 no 0.011 0 0
1 77 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 78 LEU QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QD 113 no 65.0 36.4 0.054 0.147 0.093 3 2 no 0.561 0 9
1 79 ASP QB 49 no 25.0 9.6 0.014 0.150 0.136 13 5 no 0.766 0 4
1 80 LEU QB 20 no 50.0 100.0 0.147 0.147 0.000 20 13 no 0.015 0 0
1 80 LEU QD 10 no 75.0 89.1 3.127 3.510 0.383 28 14 yes 1.230 1 10
1 83 LEU QB 15 no 75.0 71.0 0.618 0.871 0.253 21 13 no 0.381 0 0
1 83 LEU QD 9 no 100.0 100.0 1.098 1.098 0.000 31 22 no 0.078 0 0
1 84 ILE QG 30 no 20.0 12.9 0.031 0.241 0.210 17 5 no 0.125 0 0
1 85 SER QB 104 no 65.0 51.9 0.003 0.005 0.003 4 0 no 0.096 0 0
1 86 ASN QB 23 no 85.0 98.3 0.172 0.175 0.003 18 8 no 0.162 0 0
1 86 ASN QD 13 no 35.0 46.5 0.081 0.173 0.093 21 8 yes 1.090 2 3
1 87 LEU QB 33 no 75.0 26.2 0.019 0.073 0.054 16 4 yes 1.017 1 2
1 87 LEU QD 3 no 95.0 92.1 9.387 10.197 0.811 38 23 yes 2.004 6 9
1 88 GLU QB 44 no 85.0 100.0 0.012 0.012 0.000 13 0 no 0.000 0 0
1 88 GLU QG 139 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 90 VAL QG 6 no 100.0 94.3 3.000 3.179 0.180 34 21 no 0.099 0 0
1 91 TYR QB 56 yes 100.0 99.7 0.334 0.335 0.001 12 0 no 0.139 0 0
1 92 GLY QA 138 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 94 ASP QB 96 no 90.0 12.3 0.007 0.056 0.049 6 0 no 0.864 0 1
1 95 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 95 PRO QD 47 no 70.0 73.7 0.087 0.118 0.031 13 4 no 0.660 0 5
1 95 PRO QG 40 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 96 PHE QB 22 yes 85.0 98.8 0.155 0.157 0.002 18 6 no 0.183 0 0
1 98 ASP QB 71 no 30.0 37.3 0.004 0.012 0.007 9 0 no 0.171 0 0
1 100 VAL QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 ILE QG 34 no 85.0 95.9 0.005 0.005 0.000 15 4 no 0.282 0 0
1 104 SER QB 99 no 85.0 77.7 0.005 0.006 0.001 5 0 no 0.132 0 0
1 105 ILE QG 28 no 100.0 99.8 0.215 0.215 0.000 17 2 no 0.060 0 0
1 106 VAL QG 29 yes 100.0 100.0 2.357 2.357 0.001 17 3 no 0.117 0 0
1 108 VAL QG 7 yes 95.0 98.7 2.225 2.253 0.029 31 14 no 0.691 0 1
1 110 ASP QB 21 no 30.0 68.2 0.245 0.359 0.114 19 2 yes 1.185 3 8
1 111 LEU QB 17 yes 100.0 100.0 0.168 0.168 0.000 20 7 no 0.000 0 0
1 111 LEU QD 2 no 100.0 98.9 2.995 3.029 0.034 38 14 no 0.716 0 1
1 113 ARG QB 45 no 20.0 21.8 0.010 0.048 0.037 13 3 no 0.488 0 0
1 113 ARG QD 58 no 80.0 70.7 0.030 0.043 0.013 12 7 no 0.503 0 1
1 113 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 13 7 no 0.000 0 0
1 115 TYR QB 112 no 100.0 100.0 0.091 0.091 0.000 3 2 no 0.346 0 0
1 115 TYR QD 137 no 30.0 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 115 TYR QE 136 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 117 GLN QE 80 no 100.0 100.0 0.000 0.000 0.000 8 3 no 0.035 0 0
1 117 GLN QG 130 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 118 GLN QB 39 yes 80.0 65.3 0.153 0.235 0.082 14 4 no 0.805 0 3
1 118 GLN QE 68 no 90.0 89.5 0.010 0.011 0.001 10 5 no 0.283 0 0
1 118 GLN QG 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 120 VAL QG 82 no 55.0 92.3 1.837 1.991 0.154 8 4 yes 2.092 11 11
1 121 PRO QB 88 no 5.0 7.4 0.000 0.002 0.002 8 6 no 0.174 0 0
1 121 PRO QD 46 yes 100.0 98.2 0.728 0.741 0.013 13 4 no 0.213 0 0
1 122 GLY QA 90 no 85.0 56.4 0.020 0.035 0.015 7 1 no 0.382 0 0
1 123 PRO QD 134 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 124 SER QB 129 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 125 PRO QB 70 no 45.0 70.4 0.025 0.036 0.011 10 6 no 0.381 0 0
1 125 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.000 0 0
1 125 PRO QG 133 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 126 ASP QB 75 no 10.0 100.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 127 PRO QB 111 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 127 PRO QD 38 no 35.0 84.6 0.002 0.002 0.000 15 10 no 0.064 0 0
1 128 LEU QB 62 no 70.0 99.7 0.459 0.460 0.001 12 8 no 0.150 0 0
1 128 LEU QD 74 no 60.0 14.1 0.039 0.274 0.235 9 6 no 0.811 0 9
1 129 ASP QB 119 yes 95.0 85.1 0.111 0.130 0.019 2 0 no 0.623 0 1
1 131 GLN QE 97 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 132 LEU QB 87 no 65.0 92.0 0.020 0.022 0.002 8 6 no 0.150 0 0
1 132 LEU QD 109 no 100.0 100.0 0.005 0.005 0.000 4 4 no 0.264 0 0
1 133 ARG QB 110 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 133 ARG QD 128 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 133 ARG QG 103 no 100.0 100.0 0.001 0.001 0.000 5 3 no 0.150 0 0
1 134 ASP QB 78 no 90.0 38.3 0.002 0.005 0.003 8 1 no 0.154 0 0
1 135 LEU QD 117 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 138 LEU QB 124 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 138 LEU QD 127 no 70.0 14.1 0.016 0.116 0.099 2 2 no 0.598 0 7
stop_
save_
Contact the webmaster for help, if required. Saturday, May 11, 2024 3:58:07 PM GMT (wattos1)