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 |
|
|
578020 |
2mkl   |
19783 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mkl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 3.1
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 22.4
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 87.012
_Stereo_assign_list.Total_e_high_states 340.297
_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 3 ARG QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 6 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 9 VAL QG 48 no 50.0 3.1 0.072 2.290 2.218 5 0 yes 1.862 6 10
1 10 SER QB 63 no 100.0 0.0 0.000 0.024 0.024 4 0 no 0.245 0 0
1 11 LEU QB 41 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.121 0 0
1 11 LEU QD 2 no 60.0 42.2 8.067 19.128 11.061 36 7 yes 2.529 28 49
1 12 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QD 62 no 70.0 25.9 0.230 0.890 0.660 4 0 yes 1.115 5 12
1 13 LYS QD 92 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.070 0 0
1 14 PRO QD 19 no 100.0 99.4 1.165 1.173 0.008 12 1 no 0.109 0 0
1 20 TRP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 VAL QG 12 no 90.0 85.1 4.531 5.321 0.790 15 0 yes 1.868 3 5
1 29 CYS QB 44 no 100.0 0.0 0.000 1.563 1.563 6 2 no 0.000 0 0
1 31 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 32 VAL QG 15 no 90.0 94.0 4.475 4.763 0.288 13 0 yes 1.277 1 3
1 33 TYR QB 17 no 100.0 97.1 1.238 1.275 0.037 13 4 no 0.348 0 0
1 33 TYR QD 7 yes 90.0 93.1 43.357 46.567 3.209 19 4 yes 2.646 5 10
1 34 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.041 0 0
1 36 LEU QB 33 no 100.0 99.7 2.880 2.888 0.008 8 3 no 0.066 0 0
1 36 LEU QD 5 no 100.0 99.5 11.031 11.087 0.056 26 13 no 0.498 0 0
1 37 GLU QB 35 no 100.0 0.0 0.000 0.009 0.009 8 4 no 0.239 0 0
1 37 GLU QG 60 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0
1 38 ASN QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ASN QD 72 no 100.0 0.0 0.000 0.009 0.009 4 4 no 0.239 0 0
1 39 ILE QG 59 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.145 0 0
1 40 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 VAL QG 28 no 80.0 87.1 8.679 9.962 1.283 9 1 yes 1.820 4 8
1 42 PHE QB 26 no 80.0 49.6 0.326 0.657 0.331 10 6 no 0.853 0 2
1 42 PHE QD 37 yes 100.0 99.8 20.674 20.708 0.034 7 4 no 0.057 0 0
1 42 PHE QE 87 yes 100.0 99.3 4.465 4.497 0.032 2 0 no 0.197 0 0
1 43 TRP QB 18 no 100.0 27.4 2.409 8.784 6.375 13 7 yes 3.480 6 6
1 45 VAL QG 4 no 90.0 88.2 27.201 30.855 3.654 26 9 yes 2.452 8 19
1 46 ASN QB 46 no 100.0 0.0 0.000 1.569 1.569 6 4 no 0.233 0 0
1 48 VAL QG 25 no 70.0 36.2 1.378 3.805 2.428 10 2 yes 1.888 8 15
1 49 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ARG QD 71 no 100.0 0.0 0.000 0.086 0.086 4 4 no 0.000 0 0
1 50 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 53 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 54 VAL QG 27 no 80.0 85.4 4.429 5.186 0.757 9 1 yes 1.478 4 6
1 57 GLN QB 20 no 100.0 99.9 2.753 2.755 0.001 12 2 no 0.053 0 0
1 57 GLN QE 69 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.075 0 0
1 58 ASN QB 68 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.082 0 0
1 58 ASN QD 96 no 100.0 0.0 0.000 0.003 0.003 2 2 no 0.106 0 0
1 59 PRO QD 24 no 100.0 98.5 1.113 1.130 0.017 10 2 no 0.216 0 0
1 59 PRO QG 43 no 100.0 99.9 2.926 2.930 0.004 6 2 no 0.106 0 0
1 61 TRP QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 65 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 SER QB 67 no 100.0 0.0 0.000 0.022 0.022 4 2 no 0.000 0 0
1 69 VAL QG 16 no 60.0 81.5 3.897 4.779 0.883 13 4 yes 1.244 4 8
1 70 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 72 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LEU QD 1 no 100.0 95.6 22.250 23.283 1.033 40 13 yes 1.807 4 4
1 73 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 VAL QG 9 no 50.0 38.4 3.000 7.814 4.815 19 5 yes 2.507 16 31
1 75 MET QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 MET QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 78 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 78 GLU QG 53 no 0.0 0.0 0.000 0.010 0.010 4 0 no 0.216 0 0
1 79 TRP QB 32 no 100.0 0.0 0.000 0.049 0.049 8 2 no 0.035 0 0
1 80 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 GLU QG 39 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.089 0 0
1 85 TYR QB 11 no 100.0 92.6 0.744 0.804 0.060 16 4 no 0.437 0 0
1 85 TYR QD 22 no 70.0 62.3 16.039 25.747 9.707 11 6 yes 2.660 15 17
1 85 TYR QE 38 no 60.0 63.2 5.206 8.232 3.026 7 5 yes 2.805 3 5
1 86 VAL QG 6 no 80.0 80.0 15.567 19.450 3.883 20 7 yes 2.588 11 23
1 87 CYS QB 8 no 100.0 77.4 1.458 1.884 0.426 19 5 no 0.212 0 0
1 88 LEU QB 14 no 80.0 10.9 0.813 7.468 6.656 15 7 yes 1.286 2 3
1 88 LEU QD 3 no 70.0 59.4 18.754 31.574 12.820 31 13 yes 2.457 18 32
1 89 VAL QG 36 no 90.0 89.8 3.358 3.739 0.381 7 0 yes 1.521 1 3
1 91 ASP QB 34 no 0.0 0.0 0.000 0.707 0.707 8 4 no 0.000 0 0
1 93 GLU QB 49 no 90.0 79.5 0.248 0.313 0.064 5 2 no 0.627 0 1
1 93 GLU QG 42 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.175 0 0
1 94 LEU QB 30 no 60.0 17.1 0.064 0.374 0.310 9 4 no 0.528 0 3
1 94 LEU QD 10 no 60.0 1.8 0.044 2.391 2.348 17 6 yes 1.262 6 32
1 95 PRO QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 PRO QD 29 no 50.0 67.6 1.514 2.239 0.725 9 4 yes 0.709 0 12
1 97 PRO QB 66 no 100.0 0.0 0.000 0.553 0.553 4 2 no 0.000 0 0
1 97 PRO QD 51 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.045 0 0
1 97 PRO QG 65 no 100.0 52.2 0.992 1.900 0.908 4 2 no 0.103 0 0
1 98 VAL QG 47 no 60.0 69.6 0.209 0.300 0.091 5 0 no 0.678 0 2
1 99 LYS QB 21 no 100.0 58.8 1.280 2.179 0.899 11 5 no 0.064 0 0
1 99 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 SER QB 13 no 100.0 95.7 1.959 2.046 0.087 15 3 no 0.338 0 0
1 102 ILE QG 23 no 100.0 99.8 2.491 2.496 0.005 10 1 no 0.142 0 0
1 103 ARG QB 45 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.098 0 0
1 103 ARG QD 70 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.098 0 0
1 103 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 104 LYS QB 50 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
1 104 LYS QD 73 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.136 0 0
stop_
save_
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