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 |
|
|
614911 |
1pd6   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1pd6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 92
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 3.3
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 9.8
_Stereo_assign_list.Model_count 28
_Stereo_assign_list.Total_e_low_states 10.938
_Stereo_assign_list.Total_e_high_states 183.120
_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 ASP QB 75 no 46.4 100.0 0.002 0.002 0.000 5 0 no 0.000 0 0
1 12 GLU QB 69 no 46.4 87.3 0.052 0.059 0.008 6 1 no 0.310 0 0
1 14 LYS QB 68 no 25.0 100.0 0.014 0.014 0.000 6 0 no 0.000 0 0
1 18 PHE QB 18 no 100.0 99.6 0.582 0.585 0.002 16 0 no 0.171 0 0
1 19 GLN QB 10 no 100.0 99.6 6.448 6.477 0.029 19 3 no 0.179 0 0
1 19 GLN QE 48 no 100.0 100.0 1.054 1.054 0.000 10 2 no 0.030 0 0
1 20 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LYS QG 77 no 89.3 99.7 0.324 0.325 0.001 5 1 no 0.126 0 0
1 22 LEU QB 74 no 89.3 97.3 0.696 0.715 0.019 5 0 no 0.490 0 0
1 24 PRO QB 78 no 64.3 51.1 0.216 0.422 0.206 4 2 yes 0.971 0 17
1 24 PRO QD 73 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.119 0 0
1 24 PRO QG 84 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 26 TYR QB 25 no 100.0 100.0 0.142 0.142 0.000 15 2 no 0.011 0 0
1 27 GLN QE 65 no 46.4 51.3 0.051 0.100 0.049 7 1 no 0.827 0 3
1 28 VAL QG 2 no 89.3 78.5 13.196 16.809 3.613 34 9 yes 3.102 36 47
1 29 SER QB 54 no 53.6 38.8 0.076 0.195 0.119 9 2 no 0.820 0 5
1 30 LYS QB 47 no 100.0 98.6 2.110 2.141 0.030 10 2 no 0.214 0 0
1 31 GLY QA 82 no 100.0 100.0 0.003 0.003 0.000 3 0 no 0.000 0 0
1 33 LYS QB 91 no 46.4 100.0 0.034 0.034 0.000 1 0 no 0.000 0 0
1 34 ILE QG 33 no 100.0 74.7 0.147 0.197 0.050 12 2 no 0.000 0 0
1 35 ARG QB 58 no 100.0 97.7 0.050 0.051 0.001 9 4 no 0.072 0 0
1 35 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ARG QG 29 no 89.3 97.7 1.017 1.041 0.024 14 4 no 0.485 0 0
1 36 LEU QB 35 no 100.0 90.5 1.168 1.290 0.122 11 0 no 0.390 0 0
1 36 LEU QD 56 no 100.0 100.0 2.109 2.109 0.000 9 3 no 0.000 0 0
1 38 VAL QG 3 no 100.0 99.0 6.680 6.751 0.070 31 4 no 0.314 0 0
1 39 GLU QB 31 no 100.0 99.8 0.808 0.810 0.002 13 4 no 0.065 0 0
1 40 LEU QB 24 no 100.0 100.0 2.780 2.780 0.000 16 6 no 0.017 0 0
1 40 LEU QD 5 no 96.4 94.8 9.501 10.020 0.519 29 9 yes 2.274 5 7
1 42 ASP QB 14 no 100.0 98.5 1.226 1.245 0.019 17 2 no 0.411 0 0
1 44 ASP QB 46 no 82.1 20.4 0.052 0.257 0.205 10 2 no 0.411 0 0
1 46 GLU QB 50 no 96.4 98.4 0.361 0.367 0.006 10 3 no 0.360 0 0
1 46 GLU QG 49 no 82.1 42.9 0.035 0.082 0.047 10 3 no 0.673 0 1
1 47 VAL QG 8 no 100.0 99.1 13.547 13.666 0.119 22 4 no 0.391 0 0
1 49 TRP QB 30 no 100.0 100.0 0.509 0.509 0.000 13 1 no 0.000 0 0
1 50 LEU QB 23 no 100.0 99.6 0.187 0.188 0.001 16 5 no 0.049 0 0
1 50 LEU QD 4 no 100.0 99.8 8.854 8.875 0.020 30 12 no 0.170 0 0
1 51 LYS QB 64 no 89.3 99.7 0.032 0.032 0.000 7 0 no 0.042 0 0
1 52 ASN QB 39 no 21.4 94.8 0.000 0.000 0.000 11 4 no 0.015 0 0
1 52 ASN QD 34 no 96.4 95.2 1.074 1.128 0.055 12 4 yes 1.080 1 2
1 53 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 54 GLN QB 44 no 96.4 95.4 0.326 0.341 0.016 10 1 no 0.652 0 1
1 54 GLN QE 90 no 10.7 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 GLU QG 41 yes 92.9 85.0 0.126 0.148 0.022 11 5 no 0.652 0 1
1 56 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 57 GLN QB 53 no 92.9 97.3 0.118 0.122 0.003 9 2 no 0.264 0 0
1 57 GLN QE 70 no 39.3 61.2 0.690 1.127 0.437 6 2 yes 1.303 6 11
1 60 GLY QA 89 no 100.0 100.0 0.142 0.142 0.000 1 0 no 0.000 0 0
1 62 LYS QB 63 no 82.1 97.7 0.117 0.120 0.003 7 0 no 0.161 0 0
1 63 TYR QB 26 no 3.6 99.4 0.002 0.002 0.000 14 0 no 0.016 0 0
1 64 ILE QG 13 no 100.0 99.9 3.493 3.495 0.002 17 0 no 0.126 0 0
1 65 PHE QB 62 no 25.0 100.0 0.049 0.049 0.000 7 0 no 0.000 0 0
1 67 SER QB 59 no 10.7 100.0 0.001 0.001 0.000 8 0 no 0.000 0 0
1 68 ILE QG 42 no 17.9 7.8 0.000 0.005 0.005 10 0 no 0.267 0 0
1 69 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 71 LYS QB 60 no 100.0 77.2 0.089 0.115 0.026 8 1 no 0.355 0 0
1 71 LYS QD 83 no 32.1 10.8 0.040 0.376 0.335 3 1 yes 1.352 5 9
1 71 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 72 ARG QB 20 yes 100.0 92.5 0.378 0.409 0.031 16 3 no 0.207 0 0
1 72 ARG QD 43 no 82.1 90.5 0.622 0.687 0.065 10 1 no 0.775 0 3
1 72 ARG QG 76 no 82.1 95.6 0.044 0.046 0.002 5 1 no 0.233 0 0
1 74 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.119 0 0
1 74 LEU QD 16 no 96.4 94.7 6.631 6.999 0.369 17 4 yes 1.808 4 4
1 76 ILE QG 27 no 10.7 78.6 0.060 0.076 0.016 14 2 no 0.176 0 0
1 78 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 78 GLN QE 80 no 100.0 100.0 0.003 0.003 0.000 3 0 no 0.134 0 0
1 80 SER QB 38 no 100.0 96.8 0.094 0.097 0.003 11 3 no 0.134 0 0
1 81 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 81 LEU QD 15 no 100.0 99.9 6.771 6.776 0.004 17 3 no 0.229 0 0
1 83 ASP QB 52 no 35.7 74.9 0.029 0.039 0.010 9 2 no 0.245 0 0
1 84 ASP QB 28 no 85.7 91.2 2.742 3.007 0.266 14 3 yes 1.479 2 8
1 87 TYR QB 9 no 92.9 45.4 2.412 5.315 2.904 20 7 yes 2.198 19 29
1 88 GLN QB 37 no 100.0 99.3 0.719 0.724 0.005 11 1 no 0.310 0 0
1 88 GLN QE 19 no 100.0 95.7 7.392 7.721 0.329 16 1 no 0.394 0 0
1 89 CYS QB 11 no 96.4 90.1 1.858 2.062 0.204 18 2 no 0.664 0 1
1 90 VAL QG 7 no 100.0 99.4 27.833 28.004 0.172 26 6 no 0.419 0 0
1 91 VAL QG 6 no 100.0 94.4 2.544 2.696 0.152 27 3 no 0.393 0 0
1 93 GLY QA 79 no 100.0 100.0 0.005 0.005 0.000 3 0 no 0.226 0 0
1 94 GLU QB 22 no 100.0 94.0 0.350 0.373 0.022 16 4 no 0.203 0 0
1 94 GLU QG 55 no 28.6 88.0 0.001 0.001 0.000 9 3 no 0.034 0 0
1 95 LYS QB 12 no 100.0 100.0 0.328 0.328 0.000 18 7 no 0.028 0 0
1 95 LYS QG 57 no 96.4 97.5 0.011 0.011 0.000 9 4 no 0.088 0 0
1 96 CYS QB 67 no 50.0 27.4 0.002 0.008 0.006 6 0 no 0.130 0 0
1 97 SER QB 32 yes 96.4 97.6 0.172 0.176 0.004 12 1 no 0.197 0 0
1 99 GLU QB 21 no 100.0 98.2 0.353 0.359 0.006 16 4 no 0.151 0 0
1 99 GLU QG 17 no 100.0 98.3 0.352 0.358 0.006 17 5 no 0.151 0 0
1 100 LEU QB 51 no 100.0 100.0 0.137 0.137 0.000 9 0 no 0.000 0 0
1 100 LEU QD 45 no 100.0 99.5 11.774 11.829 0.055 10 2 no 0.613 0 1
1 102 VAL QG 1 no 100.0 99.9 17.103 17.125 0.023 44 13 no 0.339 0 0
1 103 LYS QB 36 no 100.0 91.1 0.820 0.900 0.080 11 1 no 0.647 0 2
1 104 GLU QB 66 no 92.9 94.0 0.079 0.084 0.005 7 4 no 0.267 0 0
1 104 GLU QG 40 no 100.0 95.0 0.232 0.244 0.012 11 5 no 0.339 0 0
stop_
save_
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