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 |
|
|
431186 |
2jpe   |
15242 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jpe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 170
_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 20
_Stereo_assign_list.Total_e_low_states 0.289
_Stereo_assign_list.Total_e_high_states 262.302
_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 9 MET QB 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 MET QG 163 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 VAL QG 162 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 SER QB 169 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.223 0 0
1 19 LEU QB 138 no 100.0 0.0 0.000 0.003 0.003 8 6 no 0.212 0 0
1 19 LEU QD 104 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.098 0 0
1 20 PRO QB 161 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 PRO QD 51 no 100.0 99.6 0.573 0.576 0.002 18 6 no 0.056 0 0
1 21 LEU QB 119 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 21 LEU QD 118 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 22 PHE QB 21 no 100.0 100.0 1.344 1.344 0.000 24 8 no 0.006 0 0
1 23 ASP QB 147 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.144 0 0
1 24 CYS QB 160 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 PRO QB 24 no 100.0 100.0 5.677 5.679 0.001 23 3 no 0.048 0 0
1 25 PRO QD 43 no 100.0 99.9 2.226 2.228 0.002 19 4 no 0.052 0 0
1 25 PRO QG 74 no 100.0 100.0 4.488 4.488 0.000 15 1 no 0.045 0 0
1 27 TRP QB 83 no 100.0 99.9 0.332 0.332 0.000 14 0 no 0.023 0 0
1 29 GLY QA 44 no 100.0 99.9 3.165 3.170 0.005 19 8 no 0.120 0 0
1 30 LYS QE 159 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.079 0 0
1 30 LYS QG 146 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 PRO QB 120 no 100.0 100.0 0.921 0.921 0.000 10 5 no 0.031 0 0
1 31 PRO QD 46 no 100.0 100.0 3.045 3.046 0.001 18 0 no 0.055 0 0
1 32 PRO QB 137 no 100.0 99.9 0.211 0.211 0.000 8 4 no 0.036 0 0
1 32 PRO QD 102 no 100.0 99.9 1.102 1.103 0.001 12 6 no 0.065 0 0
1 33 PRO QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PRO QD 136 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 34 GLY QA 129 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 35 LEU QB 39 no 100.0 100.0 2.012 2.013 0.000 20 9 no 0.029 0 0
1 35 LEU QD 88 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.028 0 0
1 36 HIS QB 8 no 100.0 99.9 4.817 4.822 0.005 27 7 no 0.104 0 0
1 37 LEU QB 135 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 37 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.028 0 0
1 38 ASP QB 48 no 100.0 100.0 1.905 1.905 0.000 18 2 no 0.018 0 0
1 39 VAL QG 47 no 100.0 0.0 0.000 0.000 0.000 18 2 no 0.013 0 0
1 40 VAL QG 59 no 0.0 0.0 0.000 0.000 0.000 16 0 no 0.015 0 0
1 41 LYS QB 131 no 100.0 100.0 0.923 0.923 0.000 8 2 no 0.002 0 0
1 41 LYS QG 128 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.066 0 0
1 42 GLY QA 106 no 100.0 100.0 0.558 0.558 0.000 11 0 no 0.000 0 0
1 43 ASP QB 158 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LYS QG 89 no 100.0 100.0 1.215 1.215 0.000 13 0 no 0.031 0 0
1 45 LEU QB 110 no 100.0 100.0 0.971 0.972 0.000 11 4 no 0.026 0 0
1 45 LEU QD 10 no 100.0 100.0 19.576 19.576 0.000 27 11 no 0.016 0 0
1 46 ILE QG 23 no 100.0 100.0 2.732 2.732 0.000 23 2 no 0.015 0 0
1 47 GLU QB 109 no 100.0 100.0 2.210 2.210 0.000 11 4 no 0.000 0 0
1 47 GLU QG 11 no 100.0 100.0 3.856 3.856 0.000 26 5 no 0.004 0 0
1 48 LYS QB 40 no 100.0 100.0 1.468 1.468 0.000 20 11 no 0.005 0 0
1 48 LYS QD 93 no 100.0 100.0 1.208 1.208 0.000 13 7 no 0.005 0 0
1 48 LYS QE 81 no 100.0 100.0 0.567 0.567 0.000 15 10 no 0.045 0 0
1 48 LYS QG 50 no 100.0 100.0 2.029 2.029 0.000 18 6 no 0.007 0 0
1 49 LEU QB 151 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.009 0 0
1 49 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.032 0 0
1 50 ILE QG 78 no 100.0 100.0 0.739 0.739 0.000 15 4 no 0.016 0 0
1 51 ILE QG 127 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 52 ASP QB 26 no 100.0 100.0 2.025 2.025 0.000 23 4 no 0.018 0 0
1 53 GLU QB 140 no 100.0 99.9 0.804 0.805 0.001 7 0 no 0.050 0 0
1 53 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.044 0 0
1 54 LYS QB 57 no 100.0 100.0 2.275 2.275 0.001 17 8 no 0.058 0 0
1 54 LYS QD 85 no 100.0 100.0 2.371 2.371 0.000 14 4 no 0.000 0 0
1 54 LYS QE 49 no 100.0 100.0 0.658 0.659 0.000 18 4 no 0.035 0 0
1 55 LYS QB 101 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.112 0 0
1 55 LYS QE 84 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.112 0 0
1 56 TYR QB 77 no 100.0 100.0 5.215 5.216 0.000 15 4 no 0.031 0 0
1 57 TYR QB 52 no 100.0 99.4 0.432 0.434 0.003 18 8 no 0.115 0 0
1 58 LEU QB 19 no 100.0 99.9 3.221 3.226 0.005 24 4 no 0.140 0 0
1 58 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.058 0 0
1 59 PHE QB 16 no 100.0 99.9 1.539 1.541 0.002 25 4 no 0.064 0 0
1 60 GLY QA 15 no 100.0 100.0 1.833 1.833 0.000 26 13 no 0.028 0 0
1 61 ARG QB 66 no 100.0 100.0 5.789 5.790 0.001 16 5 no 0.071 0 0
1 61 ARG QD 80 no 100.0 99.9 1.402 1.403 0.002 15 5 no 0.082 0 0
1 61 ARG QG 36 no 100.0 100.0 2.995 2.996 0.001 21 9 no 0.070 0 0
1 62 ASN QB 3 no 100.0 100.0 5.401 5.402 0.001 32 15 no 0.082 0 0
1 62 ASN QD 69 no 100.0 0.0 0.000 0.008 0.008 16 8 no 0.215 0 0
1 63 PRO QB 139 no 100.0 100.0 3.847 3.848 0.001 7 0 no 0.039 0 0
1 63 PRO QD 64 no 100.0 100.0 1.068 1.068 0.000 16 4 no 0.000 0 0
1 63 PRO QG 145 no 100.0 100.0 1.356 1.356 0.000 6 0 no 0.000 0 0
1 65 LEU QB 108 no 100.0 100.0 1.151 1.151 0.000 11 3 no 0.000 0 0
1 65 LEU QD 45 no 100.0 100.0 4.255 4.256 0.001 19 11 no 0.044 0 0
1 66 CYS QB 72 no 100.0 99.8 2.595 2.600 0.005 15 0 no 0.106 0 0
1 67 ASP QB 60 no 100.0 99.6 0.811 0.815 0.004 16 2 no 0.115 0 0
1 68 PHE QB 41 no 100.0 99.6 3.373 3.389 0.015 19 0 no 0.108 0 0
1 70 ILE QG 7 no 100.0 99.9 7.360 7.366 0.006 30 14 no 0.120 0 0
1 72 HIS QB 98 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.049 0 0
1 73 GLN QE 166 no 100.0 100.0 0.507 0.507 0.000 3 0 no 0.000 0 0
1 73 GLN QG 105 no 100.0 100.0 1.564 1.564 0.000 11 0 no 0.018 0 0
1 74 SER QB 157 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 CYS QB 13 no 100.0 98.4 0.896 0.911 0.015 26 10 no 0.200 0 0
1 76 SER QB 144 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 77 ARG QB 56 no 100.0 100.0 0.909 0.909 0.000 17 7 no 0.011 0 0
1 77 ARG QD 134 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.011 0 0
1 77 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.014 0 0
1 78 VAL QG 143 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 HIS QB 87 no 100.0 100.0 1.784 1.784 0.000 14 6 no 0.075 0 0
1 82 LEU QB 9 no 100.0 100.0 0.602 0.602 0.000 27 9 no 0.030 0 0
1 82 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.014 0 0
1 83 VAL QG 1 no 100.0 100.0 32.196 32.198 0.002 41 19 no 0.092 0 0
1 84 TYR QB 65 no 100.0 100.0 2.415 2.415 0.000 16 5 no 0.000 0 0
1 85 HIS QB 30 no 100.0 100.0 0.798 0.798 0.000 22 5 no 0.000 0 0
1 86 LYS QB 35 no 100.0 99.8 1.377 1.380 0.003 21 8 no 0.110 0 0
1 86 LYS QD 17 no 100.0 100.0 5.881 5.883 0.002 25 8 no 0.069 0 0
1 86 LYS QG 28 no 100.0 99.9 1.343 1.345 0.002 22 0 no 0.046 0 0
1 87 HIS QB 54 no 100.0 100.0 3.576 3.576 0.000 17 2 no 0.006 0 0
1 88 LEU QB 18 no 100.0 100.0 2.278 2.278 0.000 25 14 no 0.035 0 0
1 88 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.041 0 0
1 89 LYS QB 123 no 100.0 100.0 0.275 0.275 0.000 9 0 no 0.031 0 0
1 89 LYS QG 156 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 90 ARG QB 27 no 100.0 99.7 1.404 1.408 0.004 23 11 no 0.089 0 0
1 90 ARG QD 4 no 100.0 100.0 4.959 4.961 0.002 32 24 no 0.075 0 0
1 91 VAL QG 63 no 90.0 0.0 0.000 0.010 0.010 16 4 no 0.099 0 0
1 92 PHE QB 5 no 100.0 99.4 1.631 1.641 0.010 30 8 no 0.108 0 0
1 93 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 93 LEU QD 100 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 94 ILE QG 114 no 100.0 100.0 2.997 2.998 0.001 10 1 no 0.052 0 0
1 95 ASP QB 99 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.078 0 0
1 96 LEU QB 86 no 100.0 99.9 1.563 1.564 0.001 14 6 no 0.060 0 0
1 96 LEU QD 20 no 100.0 0.0 0.000 0.006 0.006 24 8 no 0.121 0 0
1 97 ASN QB 155 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.110 0 0
1 97 ASN QD 115 no 100.0 99.9 0.171 0.172 0.000 10 2 no 0.040 0 0
1 98 SER QB 58 no 100.0 99.7 1.811 1.817 0.005 16 0 no 0.119 0 0
1 100 HIS QB 133 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 101 GLY QA 154 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 LEU QB 117 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 104 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.008 0 0
1 105 GLY QA 112 no 100.0 100.0 0.504 0.504 0.000 10 0 no 0.021 0 0
1 107 ILE QG 82 no 100.0 99.9 1.376 1.377 0.001 14 0 no 0.090 0 0
1 108 ARG QB 92 no 100.0 100.0 0.828 0.828 0.000 13 5 no 0.000 0 0
1 108 ARG QD 76 no 100.0 100.0 0.723 0.723 0.000 15 4 no 0.019 0 0
1 108 ARG QG 148 no 100.0 100.0 0.931 0.931 0.000 6 1 no 0.000 0 0
1 109 LEU QB 31 no 100.0 98.6 1.698 1.722 0.024 22 8 no 0.165 0 0
1 109 LEU QD 14 no 0.0 0.0 0.000 0.008 0.008 26 12 no 0.100 0 0
1 110 GLU QB 165 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.028 0 0
1 110 GLU QG 130 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 111 PRO QD 75 no 100.0 100.0 0.801 0.801 0.000 15 4 no 0.022 0 0
1 111 PRO QG 111 no 100.0 99.0 2.450 2.474 0.024 10 0 no 0.174 0 0
1 113 LYS QB 164 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 113 LYS QD 153 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 LYS QG 126 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.148 0 0
1 114 PRO QB 42 no 100.0 100.0 2.330 2.330 0.000 19 4 no 0.000 0 0
1 114 PRO QD 91 no 100.0 99.5 0.635 0.639 0.003 13 2 no 0.216 0 0
1 114 PRO QG 97 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.026 0 0
1 115 GLN QB 79 no 100.0 100.0 1.765 1.765 0.000 15 5 no 0.000 0 0
1 115 GLN QE 2 no 100.0 99.6 3.601 3.616 0.015 34 21 no 0.124 0 0
1 115 GLN QG 103 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.008 0 0
1 116 GLN QB 22 no 100.0 100.0 4.311 4.312 0.001 24 10 no 0.047 0 0
1 116 GLN QE 94 no 100.0 99.9 0.877 0.879 0.001 13 9 no 0.052 0 0
1 116 GLN QG 6 no 100.0 99.9 5.748 5.752 0.004 30 13 no 0.088 0 0
1 117 ILE QG 25 no 100.0 99.8 1.373 1.376 0.003 23 4 no 0.068 0 0
1 118 PRO QB 141 no 100.0 99.9 2.831 2.835 0.004 7 4 no 0.114 0 0
1 118 PRO QD 34 no 100.0 99.9 1.284 1.285 0.001 22 9 no 0.060 0 0
1 119 ILE QG 122 no 100.0 100.0 3.416 3.416 0.000 9 0 no 0.000 0 0
1 120 ASP QB 152 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 SER QB 62 no 100.0 99.7 1.141 1.144 0.004 16 4 no 0.114 0 0
1 123 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.000 0 0
1 124 SER QB 96 no 100.0 99.0 0.488 0.493 0.005 12 0 no 0.103 0 0
1 125 PHE QB 125 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 126 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.017 0 0
1 128 SER QB 142 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.099 0 0
1 130 ARG QB 55 no 100.0 99.8 2.467 2.472 0.005 17 5 no 0.323 0 0
1 130 ARG QD 61 no 100.0 0.0 0.000 0.005 0.005 16 4 no 0.323 0 0
1 130 ARG QG 90 no 100.0 100.0 0.817 0.817 0.000 13 1 no 0.025 0 0
1 132 TYR QB 12 no 100.0 100.0 4.683 4.683 0.001 26 8 no 0.053 0 0
1 134 LEU QB 29 no 100.0 100.0 5.510 5.511 0.000 22 4 no 0.043 0 0
1 134 LEU QD 116 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.010 0 0
1 135 ARG QB 73 no 100.0 100.0 4.972 4.973 0.001 15 1 no 0.044 0 0
1 135 ARG QD 124 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 135 ARG QG 107 no 100.0 99.9 0.358 0.358 0.000 11 1 no 0.037 0 0
1 136 GLU QB 121 no 100.0 100.0 0.612 0.612 0.000 9 0 no 0.004 0 0
1 138 PRO QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 PRO QD 95 no 100.0 99.8 0.898 0.900 0.002 12 0 no 0.038 0 0
1 139 GLN QB 150 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 139 GLN QE 149 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
stop_
save_
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