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 |
|
|
621958 |
5tn0   |
30193 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5tn0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.854
_Stereo_assign_list.Total_e_high_states 261.490
_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 2 ILE QG 84 no 100.0 100.0 0.173 0.173 0.000 4 0 no 0.012 0 0
1 3 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 GLN QB 92 no 100.0 100.0 0.007 0.007 0.000 3 0 no 0.093 0 0
1 4 GLN QG 74 no 100.0 99.9 1.845 1.847 0.002 5 0 no 0.053 0 0
1 5 ARG QB 14 no 100.0 97.4 0.484 0.497 0.013 20 8 no 0.087 0 0
1 5 ARG QD 16 no 100.0 99.8 1.232 1.235 0.003 19 4 no 0.089 0 0
1 5 ARG QG 51 no 100.0 19.3 0.004 0.019 0.015 10 4 no 0.114 0 0
1 6 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LYS QB 82 no 100.0 100.0 0.000 0.000 0.000 5 4 no 0.011 0 0
1 7 LYS QD 102 no 30.0 100.0 0.050 0.050 0.000 1 1 no 0.000 0 0
1 7 LYS QE 88 no 50.0 100.0 0.656 0.656 0.000 4 2 no 0.006 0 0
1 7 LYS QG 49 no 100.0 99.6 0.925 0.929 0.004 10 3 no 0.078 0 0
1 8 GLN QB 87 no 100.0 94.7 0.323 0.341 0.018 4 1 no 0.127 0 0
1 8 GLN QG 42 no 100.0 95.5 0.404 0.423 0.019 11 4 no 0.131 0 0
1 9 TYR QB 11 no 100.0 99.8 5.495 5.506 0.011 27 12 no 0.121 0 0
1 10 ARG QB 17 no 100.0 99.3 4.846 4.883 0.037 19 10 no 0.132 0 0
1 10 ARG QD 8 no 100.0 99.1 3.337 3.366 0.030 29 14 no 0.129 0 0
1 10 ARG QG 33 no 100.0 100.0 0.622 0.622 0.000 14 6 no 0.000 0 0
1 11 LYS QB 32 no 100.0 96.7 1.885 1.950 0.065 14 5 no 0.193 0 0
1 11 LYS QD 48 no 100.0 91.9 0.490 0.534 0.043 10 3 no 0.193 0 0
1 11 LYS QE 95 no 20.0 99.7 0.051 0.051 0.000 3 2 no 0.015 0 0
1 11 LYS QG 47 no 100.0 100.0 0.059 0.059 0.000 10 1 no 0.178 0 0
1 12 GLU QB 36 no 100.0 99.7 5.741 5.759 0.018 14 9 no 0.096 0 0
1 12 GLU QG 68 no 100.0 99.7 3.945 3.959 0.014 6 3 no 0.096 0 0
1 13 LYS QB 26 no 100.0 100.0 0.028 0.028 0.000 16 8 no 0.175 0 0
1 13 LYS QD 72 no 100.0 99.8 3.527 3.534 0.007 6 4 no 0.077 0 0
1 13 LYS QE 64 no 100.0 0.0 0.000 0.001 0.001 7 4 no 0.038 0 0
1 13 LYS QG 43 no 100.0 99.9 0.851 0.852 0.001 11 5 no 0.095 0 0
1 14 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 TYR QB 1 no 100.0 99.7 5.720 5.736 0.016 42 27 no 0.132 0 0
1 16 SER QB 23 no 100.0 99.7 7.362 7.383 0.021 17 9 no 0.109 0 0
1 17 LEU QB 31 no 60.0 40.8 0.028 0.069 0.041 15 11 no 0.133 0 0
1 17 LEU QD 15 no 100.0 100.0 5.494 5.494 0.000 20 14 no 0.000 0 0
1 18 SER QB 93 no 100.0 99.0 1.365 1.379 0.014 3 1 no 0.133 0 0
1 19 GLU QB 5 yes 100.0 99.9 11.832 11.845 0.013 32 15 no 0.099 0 0
1 19 GLU QG 20 no 100.0 99.6 3.103 3.117 0.013 18 10 no 0.089 0 0
1 20 LEU QB 3 no 100.0 98.8 3.512 3.553 0.041 36 20 no 0.085 0 0
1 20 LEU QD 4 no 100.0 100.0 15.756 15.756 0.000 35 20 no 0.000 0 0
1 22 GLU QB 62 no 100.0 98.0 1.707 1.743 0.035 7 3 no 0.179 0 0
1 22 GLU QG 45 no 100.0 96.9 1.085 1.120 0.035 11 6 no 0.179 0 0
1 23 LYS QB 24 no 100.0 99.8 2.325 2.329 0.004 17 10 no 0.063 0 0
1 23 LYS QD 27 no 100.0 97.8 1.295 1.324 0.029 16 9 no 0.175 0 0
1 23 LYS QE 37 no 100.0 100.0 0.001 0.001 0.000 13 9 no 0.028 0 0
1 23 LYS QG 39 no 100.0 99.3 0.956 0.963 0.007 12 7 no 0.085 0 0
1 25 GLY QA 81 no 100.0 100.0 0.001 0.001 0.000 5 4 no 0.000 0 0
1 26 VAL QG 6 no 100.0 100.0 15.022 15.022 0.000 30 13 no 0.000 0 0
1 28 LYS QB 61 no 100.0 99.7 2.918 2.926 0.008 7 3 no 0.120 0 0
1 28 LYS QD 63 no 100.0 98.4 1.584 1.610 0.025 7 4 no 0.144 0 0
1 28 LYS QE 71 no 40.0 99.9 1.212 1.213 0.001 6 4 no 0.044 0 0
1 28 LYS QG 41 no 100.0 100.0 0.066 0.066 0.000 11 4 no 0.198 0 0
1 29 SER QB 86 no 100.0 99.8 0.808 0.810 0.002 4 1 no 0.044 0 0
1 30 TYR QB 18 no 100.0 88.1 0.141 0.160 0.019 18 3 no 0.144 0 0
1 31 LEU QB 25 yes 100.0 100.0 4.398 4.400 0.002 16 5 no 0.047 0 0
1 31 LEU QD 12 no 100.0 99.7 6.741 6.759 0.018 26 10 no 0.000 0 0
1 32 SER QB 73 no 100.0 100.0 0.739 0.739 0.000 6 5 no 0.000 0 0
1 33 SER QB 46 no 100.0 100.0 1.818 1.818 0.000 11 7 no 0.021 0 0
1 34 ILE QG 21 no 100.0 100.0 2.874 2.874 0.000 17 3 no 0.000 0 0
1 35 GLU QB 70 no 100.0 100.0 1.791 1.792 0.000 6 4 no 0.011 0 0
1 35 GLU QG 28 no 100.0 100.0 5.022 5.022 0.000 15 5 no 0.025 0 0
1 36 ARG QB 56 no 100.0 99.9 1.237 1.239 0.002 9 4 no 0.051 0 0
1 36 ARG QD 78 no 100.0 99.2 0.477 0.480 0.004 5 2 no 0.059 0 0
1 36 ARG QG 54 no 100.0 100.0 1.313 1.314 0.000 9 3 no 0.034 0 0
1 38 LEU QB 55 no 100.0 99.6 1.873 1.880 0.007 9 4 no 0.097 0 0
1 38 LEU QD 77 no 100.0 100.0 0.235 0.235 0.000 5 2 no 0.000 0 0
1 39 GLN QB 59 no 100.0 99.9 0.883 0.884 0.001 7 1 no 0.057 0 0
1 39 GLN QG 90 no 80.0 100.0 0.586 0.586 0.000 3 0 no 0.000 0 0
1 43 SER QB 89 no 20.0 100.0 0.002 0.002 0.000 4 3 no 0.000 0 0
1 44 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 46 PHE QB 80 no 100.0 100.0 2.949 2.950 0.001 5 3 no 0.053 0 0
1 47 LEU QB 53 no 100.0 100.0 0.013 0.013 0.000 10 7 no 0.000 0 0
1 47 LEU QD 35 no 100.0 100.0 6.636 6.636 0.000 14 8 no 0.000 0 0
1 48 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 48 GLU QG 57 no 100.0 99.2 2.828 2.850 0.022 8 2 no 0.120 0 0
1 49 LYS QB 40 no 100.0 80.4 0.134 0.166 0.033 11 3 no 0.170 0 0
1 49 LYS QD 94 no 100.0 100.0 0.317 0.317 0.000 3 2 no 0.000 0 0
1 49 LYS QE 85 no 100.0 100.0 0.698 0.698 0.000 4 1 no 0.000 0 0
1 49 LYS QG 83 no 100.0 99.2 2.717 2.738 0.021 4 0 no 0.151 0 0
1 50 VAL QG 13 no 100.0 100.0 8.212 8.212 0.000 23 9 no 0.000 0 0
1 51 SER QB 38 no 100.0 100.0 1.296 1.296 0.000 12 6 no 0.000 0 0
1 53 VAL QG 34 no 100.0 100.0 3.784 3.784 0.000 14 7 no 0.000 0 0
1 54 LEU QB 19 no 100.0 100.0 0.077 0.077 0.000 18 10 no 0.000 0 0
1 54 LEU QD 10 no 100.0 100.0 16.750 16.750 0.000 27 12 no 0.000 0 0
1 55 ASP QB 50 no 100.0 99.7 1.442 1.446 0.004 10 4 no 0.077 0 0
1 56 VAL QG 7 no 100.0 100.0 14.293 14.293 0.000 29 10 no 0.000 0 0
1 57 SER QB 76 no 100.0 99.9 1.409 1.410 0.001 5 2 no 0.045 0 0
1 58 VAL QG 22 no 100.0 100.0 3.518 3.518 0.000 17 9 no 0.000 0 0
1 59 HIS QB 30 no 100.0 100.0 0.027 0.027 0.000 15 7 no 0.153 0 0
1 61 LEU QB 29 no 100.0 99.4 0.866 0.870 0.005 15 6 no 0.076 0 0
1 61 LEU QD 2 no 100.0 100.0 26.087 26.087 0.000 37 18 no 0.000 0 0
1 62 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 8 7 no 0.000 0 0
1 62 LEU QD 44 no 100.0 100.0 2.020 2.020 0.000 11 6 no 0.000 0 0
1 63 ASP QB 9 no 100.0 98.4 3.198 3.250 0.052 28 13 no 0.195 0 0
1 64 GLU QB 79 no 100.0 100.0 0.306 0.306 0.000 5 3 no 0.000 0 0
1 64 GLU QG 60 no 100.0 99.2 2.038 2.055 0.017 7 3 no 0.145 0 0
1 65 LYS QB 100 no 100.0 100.0 0.711 0.711 0.000 1 1 no 0.000 0 0
1 65 LYS QD 96 no 100.0 98.8 2.661 2.694 0.032 3 3 no 0.195 0 0
1 65 LYS QG 69 no 100.0 99.9 1.220 1.221 0.001 6 4 no 0.046 0 0
1 66 HIS QB 67 no 100.0 100.0 2.225 2.226 0.001 6 3 no 0.043 0 0
1 67 GLU QB 66 no 90.0 99.7 0.372 0.373 0.001 6 2 no 0.049 0 0
1 67 GLU QG 75 no 90.0 99.9 0.795 0.796 0.001 5 2 no 0.050 0 0
1 69 GLU QB 52 no 100.0 88.0 0.018 0.021 0.003 10 7 no 0.068 0 0
1 69 GLU QG 65 no 100.0 100.0 0.757 0.757 0.000 7 5 no 0.000 0 0
stop_
save_
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