NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
654580 |
7bul   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_7bul
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.046
_Stereo_assign_list.Total_e_high_states 72.119
_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 11 VAL QG 10 no 100.0 100.0 1.632 1.633 0.001 27 0 no 0.103 0 0
1 12 LEU QB 76 no 100.0 96.8 0.598 0.618 0.020 6 0 no 0.196 0 0
1 12 LEU QD 43 no 95.0 100.0 0.079 0.079 0.000 14 0 no 0.000 0 0
1 13 LEU QB 73 no 100.0 87.2 0.083 0.095 0.012 7 0 no 0.131 0 0
1 13 LEU QD 56 no 20.0 100.0 0.001 0.001 0.000 12 1 no 0.000 0 0
1 15 VAL QG 8 no 85.0 94.6 0.029 0.031 0.002 29 8 no 0.094 0 0
1 16 LYS QB 79 no 100.0 100.0 0.614 0.614 0.000 4 0 no 0.000 0 0
1 17 LYS QB 58 no 100.0 97.8 2.663 2.722 0.059 12 3 no 0.358 0 0
1 18 VAL QG 3 no 100.0 100.0 0.194 0.194 0.000 49 15 no 0.030 0 0
1 19 ARG QB 29 no 100.0 83.4 3.763 4.514 0.751 18 2 yes 1.815 5 8
1 21 LYS QB 75 no 80.0 14.4 0.607 4.222 3.615 6 0 yes 3.018 14 16
1 22 LYS QB 77 no 100.0 90.5 1.314 1.452 0.138 5 0 no 0.476 0 0
1 27 LEU QB 21 no 100.0 44.4 0.043 0.097 0.054 21 5 no 0.247 0 0
1 27 LEU QD 4 no 100.0 99.0 0.161 0.162 0.002 47 19 no 0.109 0 0
1 28 TYR QB 42 no 100.0 99.7 1.692 1.697 0.005 14 0 no 0.109 0 0
1 29 LEU QD 17 no 100.0 99.8 0.280 0.281 0.001 22 6 no 0.094 0 0
1 30 MET QB 61 no 100.0 100.0 2.010 2.010 0.000 11 0 no 0.000 0 0
1 32 GLU QB 71 no 100.0 99.9 0.800 0.801 0.001 9 0 no 0.067 0 0
1 33 ARG QB 72 no 100.0 99.8 0.564 0.565 0.001 8 0 no 0.075 0 0
1 36 TRP QB 11 no 100.0 99.8 0.844 0.846 0.002 27 5 no 0.109 0 0
1 44 PHE QB 36 no 100.0 100.0 0.613 0.613 0.000 16 2 no 0.010 0 0
1 47 SER QB 28 no 100.0 99.5 0.377 0.379 0.002 18 2 no 0.142 0 0
1 48 HIS QB 40 no 100.0 100.0 0.874 0.874 0.000 15 6 no 0.042 0 0
1 49 MET QB 49 no 100.0 99.8 0.630 0.631 0.001 13 0 no 0.085 0 0
1 50 TYR QB 50 no 100.0 97.5 0.575 0.590 0.014 13 1 no 0.260 0 0
1 52 ASP QB 46 no 100.0 100.0 0.674 0.674 0.000 14 4 no 0.009 0 0
1 54 LYS QB 37 no 100.0 99.7 0.104 0.104 0.000 16 3 no 0.036 0 0
1 56 GLN QB 59 no 100.0 99.8 0.701 0.703 0.001 12 4 no 0.158 0 0
1 57 LYS QB 27 no 100.0 99.6 1.842 1.849 0.007 18 2 no 0.126 0 0
1 59 SER QB 39 no 100.0 99.2 1.435 1.447 0.012 15 0 no 0.190 0 0
1 67 GLN QB 55 no 100.0 97.7 0.706 0.723 0.017 12 0 no 0.169 0 0
1 68 LEU QB 19 no 100.0 99.0 0.775 0.782 0.008 21 1 no 0.191 0 0
1 68 LEU QD 7 no 95.0 91.5 1.584 1.731 0.147 29 7 no 0.504 0 1
1 70 LEU QB 45 no 100.0 99.9 0.666 0.667 0.001 14 3 no 0.078 0 0
1 70 LEU QD 13 no 100.0 99.2 2.681 2.701 0.020 24 6 no 0.251 0 0
1 71 VAL QG 6 no 100.0 98.0 2.739 2.794 0.055 39 5 no 0.318 0 0
1 72 LEU QB 30 no 100.0 99.9 0.688 0.688 0.001 18 3 no 0.105 0 0
1 72 LEU QD 1 no 100.0 86.7 0.963 1.111 0.148 67 18 no 0.522 0 1
1 73 HIS QB 62 no 100.0 99.9 0.607 0.607 0.000 11 2 no 0.036 0 0
1 76 ASP QB 12 no 100.0 76.4 0.752 0.985 0.233 26 7 no 0.522 0 1
1 80 PHE QB 34 no 100.0 100.0 2.450 2.450 0.000 17 7 no 0.015 0 0
1 81 HIS QB 53 no 100.0 94.9 0.131 0.138 0.007 13 2 no 0.137 0 0
1 82 PHE QB 24 no 100.0 100.0 0.630 0.630 0.000 20 3 no 0.000 0 0
1 83 SER QB 48 no 95.0 78.0 0.019 0.024 0.005 13 0 no 0.116 0 0
1 84 ASN QB 15 no 100.0 100.0 0.982 0.982 0.000 22 3 no 0.062 0 0
1 89 VAL QG 26 no 100.0 98.7 2.289 2.319 0.030 18 0 no 0.315 0 0
1 91 GLU QB 65 no 100.0 100.0 0.514 0.514 0.000 10 0 no 0.000 0 0
1 93 ASP QB 64 no 100.0 91.6 0.370 0.404 0.034 10 0 no 0.235 0 0
1 95 VAL QG 9 no 100.0 99.0 0.144 0.145 0.001 28 6 no 0.094 0 0
1 96 LYS QB 70 no 100.0 100.0 1.713 1.713 0.001 9 0 no 0.079 0 0
1 97 ASP QB 41 no 100.0 86.8 0.344 0.396 0.052 14 0 no 0.290 0 0
1 99 LEU QB 66 no 100.0 98.3 2.124 2.160 0.036 10 1 no 0.190 0 0
1 99 LEU QD 22 no 100.0 93.8 0.647 0.690 0.043 21 6 no 0.281 0 0
1 102 LEU QB 38 no 100.0 96.8 1.702 1.759 0.057 15 0 no 0.276 0 0
1 102 LEU QD 14 no 90.0 100.0 0.050 0.050 0.000 23 1 no 0.000 0 0
1 103 LEU QB 69 no 100.0 88.6 0.353 0.398 0.045 9 0 no 0.264 0 0
1 103 LEU QD 44 no 65.0 76.7 0.019 0.025 0.006 14 1 no 0.151 0 0
1 106 PHE QB 54 no 100.0 100.0 0.718 0.718 0.000 12 0 no 0.000 0 0
1 117 LYS QB 47 no 100.0 100.0 2.718 2.718 0.001 13 0 no 0.079 0 0
1 121 LEU QB 25 no 100.0 67.8 0.266 0.392 0.126 19 1 no 0.403 0 0
1 121 LEU QD 5 no 100.0 90.1 0.475 0.527 0.052 42 5 no 0.443 0 0
1 123 GLU QB 74 no 100.0 100.0 0.573 0.573 0.000 6 0 no 0.000 0 0
1 126 VAL QG 63 no 100.0 100.0 1.412 1.412 0.000 10 0 no 0.000 0 0
1 127 LEU QB 35 no 100.0 99.0 0.084 0.085 0.001 16 2 no 0.122 0 0
1 128 PHE QB 31 no 95.0 28.2 0.024 0.086 0.062 18 4 no 0.299 0 0
1 129 GLN QB 68 no 100.0 100.0 0.099 0.099 0.000 9 0 no 0.004 0 0
1 132 LYS QB 52 no 100.0 100.0 0.616 0.616 0.000 13 2 no 0.000 0 0
1 133 ASP QB 67 no 100.0 100.0 0.092 0.092 0.000 10 4 no 0.000 0 0
1 134 LEU QB 16 no 100.0 96.3 1.223 1.270 0.048 22 6 no 0.236 0 0
1 134 LEU QD 18 no 100.0 100.0 0.855 0.855 0.000 22 8 no 0.000 0 0
1 135 VAL QG 2 no 100.0 100.0 0.342 0.342 0.000 52 6 no 0.018 0 0
1 136 VAL QG 32 no 85.0 66.2 0.008 0.012 0.004 17 2 no 0.180 0 0
1 138 GLN QB 78 no 100.0 94.9 1.256 1.325 0.068 4 0 no 0.290 0 0
1 139 VAL QG 57 no 100.0 0.0 0.000 0.019 0.019 12 3 no 0.161 0 0
1 145 PHE QB 23 no 100.0 100.0 0.296 0.296 0.000 21 7 no 0.000 0 0
1 146 TRP QB 33 no 100.0 99.8 0.763 0.765 0.002 17 5 no 0.090 0 0
1 149 ARG QB 60 no 100.0 99.8 0.792 0.793 0.001 11 0 no 0.103 0 0
1 150 LEU QB 51 no 100.0 99.6 1.008 1.012 0.004 13 2 no 0.108 0 0
1 150 LEU QD 20 no 25.0 65.5 0.019 0.030 0.010 21 3 no 0.308 0 0
stop_
save_
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