NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
650976 |
6tdm   |
34447 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6tdm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 142
_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 25
_Stereo_assign_list.Total_e_low_states 0.019
_Stereo_assign_list.Total_e_high_states 327.780
_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 5 TYR QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.019 0 0
1 9 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 9 LEU QD 6 no 100.0 100.0 19.362 19.363 0.001 41 17 no 0.055 0 0
1 10 PRO QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QD 32 no 100.0 100.0 2.240 2.240 0.000 16 9 no 0.022 0 0
1 11 ILE QG 22 no 96.0 99.9 0.216 0.216 0.000 18 6 no 0.049 0 0
1 12 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 13 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.036 0 0
1 14 LEU QB 34 no 100.0 100.0 3.103 3.103 0.000 15 7 no 0.029 0 0
1 14 LEU QD 4 no 100.0 100.0 17.979 17.979 0.001 42 19 no 0.095 0 0
1 15 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 17 LEU QB 52 no 100.0 100.0 0.398 0.398 0.000 10 7 no 0.000 0 0
1 17 LEU QD 16 no 100.0 100.0 11.383 11.383 0.000 27 8 no 0.021 0 0
1 18 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 18 LEU QD 14 no 100.0 100.0 9.417 9.417 0.001 29 6 no 0.041 0 0
1 19 ARG QD 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 20 GLN QE 74 no 32.0 100.0 0.179 0.179 0.000 7 3 no 0.021 0 0
1 20 GLN QG 115 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0
1 21 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 22 MET QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
1 25 ASP QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 SER QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 MET QB 58 no 100.0 99.9 0.877 0.878 0.001 9 0 no 0.060 0 0
1 34 MET QG 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 35 GLN QE 124 no 88.0 100.0 0.177 0.177 0.000 3 0 no 0.032 0 0
1 36 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.014 0 0
1 37 ILE QG 38 no 100.0 100.0 0.433 0.433 0.000 13 2 no 0.000 0 0
1 38 GLN QB 30 no 100.0 100.0 1.637 1.637 0.000 17 5 no 0.045 0 0
1 38 GLN QE 26 no 100.0 100.0 1.248 1.249 0.000 18 7 no 0.029 0 0
1 38 GLN QG 18 no 100.0 100.0 1.539 1.539 0.000 20 8 no 0.028 0 0
1 39 GLN QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLN QE 142 no 4.0 100.0 0.079 0.079 0.000 1 0 no 0.019 0 0
1 39 GLN QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 40 LEU QD 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 LEU QB 20 no 100.0 100.0 4.728 4.729 0.001 19 12 no 0.047 0 0
1 41 LEU QD 2 no 100.0 100.0 29.995 29.995 0.000 47 18 no 0.038 0 0
1 43 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 44 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 45 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 45 LEU QD 10 no 100.0 100.0 9.383 9.383 0.000 37 17 no 0.000 0 0
1 47 GLU QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ILE QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 LYS QE 36 no 100.0 100.0 0.839 0.839 0.000 14 5 no 0.021 0 0
1 49 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 50 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 ARG QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LEU QB 40 no 100.0 100.0 0.548 0.548 0.000 13 5 no 0.000 0 0
1 51 LEU QD 8 no 100.0 100.0 23.608 23.608 0.000 40 14 no 0.020 0 0
1 52 LYS QB 46 no 100.0 100.0 1.157 1.157 0.000 10 2 no 0.000 0 0
1 52 LYS QD 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 LYS QE 121 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 52 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 55 ASN QB 28 no 100.0 100.0 0.856 0.856 0.000 18 9 no 0.027 0 0
1 55 ASN QD 25 no 64.0 99.4 0.034 0.034 0.000 18 7 no 0.022 0 0
1 56 GLN QB 57 no 100.0 100.0 1.864 1.864 0.000 9 0 no 0.019 0 0
1 56 GLN QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LEU QB 42 no 100.0 100.0 0.379 0.379 0.000 11 4 no 0.005 0 0
1 58 LEU QD 12 no 100.0 100.0 18.539 18.540 0.001 36 15 no 0.042 0 0
1 59 GLU QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.025 0 0
1 60 GLN QE 141 no 60.0 100.0 0.286 0.286 0.000 1 0 no 0.027 0 0
1 60 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 62 ARG QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ARG QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
1 64 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 TYR QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 6 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.018 0 0
2 9 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
2 9 LEU QD 5 no 100.0 100.0 19.689 19.691 0.001 41 17 no 0.052 0 0
2 10 PRO QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 10 PRO QD 31 no 100.0 100.0 2.481 2.481 0.000 16 9 no 0.021 0 0
2 11 ILE QG 21 no 96.0 99.9 0.217 0.217 0.000 18 6 no 0.029 0 0
2 12 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 13 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 13 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.046 0 0
2 14 LEU QB 33 no 100.0 100.0 3.049 3.049 0.000 15 7 no 0.038 0 0
2 14 LEU QD 3 no 100.0 100.0 18.190 18.191 0.000 42 19 no 0.028 0 0
2 15 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
2 17 LEU QB 51 no 100.0 100.0 0.515 0.515 0.000 10 7 no 0.000 0 0
2 17 LEU QD 15 no 100.0 100.0 11.430 11.430 0.000 27 8 no 0.037 0 0
2 18 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 18 LEU QD 13 no 100.0 100.0 9.713 9.713 0.001 29 6 no 0.037 0 0
2 19 ARG QD 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
2 20 GLN QE 73 no 40.0 100.0 0.228 0.228 0.000 7 3 no 0.037 0 0
2 20 GLN QG 105 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.079 0 0
2 21 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 22 MET QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 24 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
2 25 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 29 SER QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 33 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 34 MET QB 56 no 100.0 99.9 0.870 0.871 0.001 9 0 no 0.077 0 0
2 34 MET QG 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
2 35 GLN QE 123 no 92.0 100.0 0.253 0.253 0.000 3 0 no 0.019 0 0
2 36 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.025 0 0
2 37 ILE QG 37 no 100.0 100.0 0.433 0.433 0.000 13 2 no 0.000 0 0
2 38 GLN QB 29 no 100.0 100.0 1.578 1.579 0.000 17 5 no 0.095 0 0
2 38 GLN QE 24 no 100.0 100.0 1.114 1.114 0.000 18 7 no 0.026 0 0
2 38 GLN QG 17 no 100.0 100.0 1.581 1.581 0.000 20 8 no 0.044 0 0
2 39 GLN QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 39 GLN QE 140 no 24.0 100.0 0.494 0.494 0.000 1 0 no 0.036 0 0
2 39 GLN QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 40 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.014 0 0
2 40 LEU QD 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 41 LEU QB 19 no 100.0 100.0 4.882 4.882 0.000 19 12 no 0.037 0 0
2 41 LEU QD 1 no 100.0 100.0 30.458 30.458 0.000 47 18 no 0.034 0 0
2 43 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.035 0 0
2 44 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 45 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 45 LEU QD 9 no 100.0 100.0 9.617 9.617 0.000 37 17 no 0.000 0 0
2 47 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 48 ILE QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 49 LYS QE 35 no 100.0 100.0 0.750 0.750 0.000 14 5 no 0.033 0 0
2 49 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 50 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.083 0 0
2 50 ARG QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 51 LEU QB 39 no 100.0 100.0 0.482 0.482 0.000 13 5 no 0.000 0 0
2 51 LEU QD 7 no 100.0 100.0 26.554 26.554 0.000 40 14 no 0.031 0 0
2 52 LYS QB 45 no 100.0 100.0 1.131 1.131 0.000 10 2 no 0.000 0 0
2 52 LYS QD 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
2 52 LYS QE 119 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 52 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 55 ASN QB 27 no 100.0 100.0 0.924 0.924 0.000 18 9 no 0.024 0 0
2 55 ASN QD 23 no 84.0 99.9 0.166 0.166 0.000 18 7 no 0.026 0 0
2 56 GLN QB 55 no 100.0 100.0 1.854 1.854 0.000 9 0 no 0.023 0 0
2 56 GLN QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 58 LEU QB 41 no 100.0 100.0 0.313 0.313 0.000 11 4 no 0.005 0 0
2 58 LEU QD 11 no 100.0 100.0 16.029 16.031 0.001 36 15 no 0.059 0 0
2 59 GLU QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 59 GLU QG 69 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.111 0 0
2 60 GLN QE 139 no 64.0 100.0 0.283 0.283 0.000 1 0 no 0.027 0 0
2 60 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
2 62 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 63 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 63 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.067 0 0
2 64 GLU QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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