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 |
|
|
567307 |
2mbc   |
19395 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mbc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.6
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.925
_Stereo_assign_list.Total_e_high_states 174.027
_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 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 PRO QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 VAL QG 65 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 13 SER QB 43 no 100.0 100.0 0.269 0.269 0.000 9 4 no 0.029 0 0
1 14 TYR QB 83 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.280 0 0
1 14 TYR QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 TYR QE 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LYS QG 82 no 100.0 99.8 2.268 2.273 0.005 4 2 no 0.280 0 0
1 16 HIS QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 MET QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ARG QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.082 0 0
1 18 ARG QG 29 no 100.0 100.0 0.844 0.844 0.000 11 4 no 0.000 0 0
1 19 PHE QB 16 no 100.0 91.5 4.304 4.706 0.401 15 3 yes 1.024 4 8
1 19 PHE QD 88 no 100.0 89.9 0.047 0.052 0.005 3 0 no 0.152 0 0
1 19 PHE QE 89 no 100.0 98.0 1.354 1.382 0.028 3 1 no 0.262 0 0
1 20 LEU QB 22 no 100.0 99.9 3.358 3.360 0.002 12 0 no 0.107 0 0
1 30 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 33 PHE QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLU QG 33 no 100.0 100.0 1.308 1.308 0.000 10 0 no 0.028 0 0
1 36 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 37 LEU QB 18 no 100.0 99.4 1.078 1.085 0.007 14 1 no 0.141 0 0
1 37 LEU QD 3 no 100.0 100.0 3.843 3.843 0.000 24 3 no 0.012 0 0
1 38 LYS QB 21 no 100.0 100.0 7.050 7.050 0.000 12 0 no 0.011 0 0
1 38 LYS QG 41 no 100.0 100.0 1.254 1.254 0.000 9 0 no 0.011 0 0
1 39 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 TYR QB 24 no 100.0 100.0 0.669 0.669 0.000 11 0 no 0.000 0 0
1 41 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 VAL QG 17 no 100.0 100.0 0.789 0.789 0.000 14 1 no 0.044 0 0
1 49 CYS QB 73 no 0.0 0.0 0.000 0.008 0.008 4 0 no 0.260 0 0
1 50 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 TYR QE 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 57 PRO QB 64 no 100.0 99.9 1.372 1.374 0.002 6 1 no 0.123 0 0
1 57 PRO QD 40 no 100.0 99.3 0.383 0.386 0.003 9 0 no 0.125 0 0
1 57 PRO QG 28 no 100.0 99.8 1.572 1.575 0.003 11 1 no 0.160 0 0
1 58 LEU QB 11 no 100.0 100.0 3.576 3.576 0.000 16 1 no 0.058 0 0
1 58 LEU QD 8 no 100.0 100.0 2.155 2.156 0.001 18 3 no 0.067 0 0
1 59 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 62 GLY QA 71 no 100.0 97.9 1.043 1.064 0.022 4 0 no 0.234 0 0
1 63 ILE QG 27 no 100.0 100.0 2.313 2.313 0.000 11 1 no 0.000 0 0
1 65 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 66 VAL QG 1 no 100.0 99.8 9.801 9.820 0.019 37 5 no 0.206 0 0
1 67 ASP QB 42 no 100.0 95.5 3.851 4.032 0.181 9 3 no 0.579 0 3
1 68 TRP QB 44 no 100.0 99.3 2.267 2.284 0.017 9 5 no 0.351 0 0
1 69 PRO QD 81 no 100.0 0.0 0.000 0.130 0.130 4 2 no 0.579 0 3
1 70 PHE QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 PHE QE 84 no 35.0 72.0 2.016 2.802 0.786 4 4 no 0.351 0 0
1 79 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 VAL QG 4 no 100.0 90.0 6.992 7.773 0.781 24 6 yes 1.621 7 9
1 81 VAL QG 5 no 100.0 98.0 2.741 2.795 0.055 22 4 no 0.313 0 0
1 84 TRP QB 9 no 100.0 99.7 4.091 4.101 0.010 18 6 no 0.204 0 0
1 86 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 87 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 LEU QD 7 no 100.0 100.0 9.159 9.159 0.000 18 3 no 0.009 0 0
1 88 VAL QG 13 no 100.0 0.0 0.000 0.001 0.001 16 2 no 0.137 0 0
1 89 LYS QB 39 no 100.0 99.8 1.971 1.975 0.004 9 0 no 0.251 0 0
1 92 PHE QB 34 no 95.0 89.6 0.515 0.574 0.060 10 1 no 0.635 0 1
1 92 PHE QD 101 no 95.0 99.2 1.783 1.798 0.015 2 0 no 0.543 0 1
1 92 PHE QE 113 no 95.0 98.2 1.904 1.938 0.035 2 1 no 0.635 0 2
1 94 GLU QB 51 no 100.0 99.8 2.988 2.993 0.005 7 0 no 0.146 0 0
1 94 GLU QG 23 no 100.0 99.8 2.432 2.436 0.004 11 0 no 0.165 0 0
1 96 PRO QB 115 no 100.0 98.5 0.686 0.697 0.011 1 0 no 0.230 0 0
1 96 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.071 0 0
1 99 CYS QB 47 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.099 0 0
1 104 CYS QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 GLY QA 69 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.269 0 0
1 112 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 PRO QD 58 no 100.0 0.0 0.000 0.029 0.029 6 0 no 0.235 0 0
1 113 VAL QG 57 no 100.0 0.0 0.000 0.016 0.016 6 0 no 0.166 0 0
1 114 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 114 LEU QD 35 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.085 0 0
1 117 LEU QB 14 no 100.0 100.0 0.475 0.475 0.000 16 4 no 0.001 0 0
1 117 LEU QD 2 no 100.0 99.8 6.587 6.598 0.011 32 9 no 0.193 0 0
1 119 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 LEU QD 38 no 100.0 100.0 3.711 3.711 0.000 9 0 no 0.000 0 0
1 120 ILE QG 49 no 100.0 99.7 3.355 3.365 0.010 8 1 no 0.142 0 0
1 121 GLU QB 98 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.148 0 0
1 121 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 MET QB 37 no 100.0 100.0 2.686 2.687 0.001 9 0 no 0.087 0 0
1 124 MET QG 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 125 LYS QB 20 no 100.0 98.1 1.557 1.587 0.030 13 0 no 0.256 0 0
1 126 TYR QB 10 no 100.0 83.2 0.605 0.727 0.122 16 1 no 0.113 0 0
1 126 TYR QD 12 yes 100.0 100.0 20.230 20.237 0.007 16 2 no 0.159 0 0
1 126 TYR QE 26 yes 100.0 100.0 11.569 11.569 0.000 11 1 no 0.000 0 0
1 127 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 131 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 GLN QG 31 no 100.0 99.9 4.647 4.651 0.004 10 0 no 0.086 0 0
1 132 PHE QB 19 no 100.0 100.0 1.736 1.736 0.000 13 0 no 0.020 0 0
1 132 PHE QD 87 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 133 ILE QG 15 no 100.0 99.5 3.122 3.137 0.015 15 0 no 0.230 0 0
1 135 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 135 GLN QG 67 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.200 0 0
1 136 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 145 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 146 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 148 TYR QE 114 yes 100.0 98.7 2.419 2.451 0.032 1 0 no 0.458 0 0
1 150 GLU QB 25 no 100.0 99.9 2.770 2.771 0.002 11 1 no 0.159 0 0
1 150 GLU QG 30 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.077 0 0
1 151 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 151 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 152 TYR QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 152 TYR QE 86 no 45.0 95.0 0.091 0.096 0.005 3 0 no 0.630 0 5
1 154 PRO QD 85 no 100.0 99.9 1.706 1.708 0.002 3 0 no 0.115 0 0
1 156 GLN QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 LEU QB 63 no 95.0 99.5 0.847 0.851 0.004 6 1 no 0.136 0 0
1 158 LEU QD 6 no 100.0 100.0 8.944 8.947 0.004 21 4 no 0.137 0 0
1 161 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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