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 |
|
|
450038 |
2poa   |
6150 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2poa
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 15.7
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 10.0
_Stereo_assign_list.Model_count 17
_Stereo_assign_list.Total_e_low_states 13.129
_Stereo_assign_list.Total_e_high_states 132.954
_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 4 PHE QD 62 no 52.9 43.8 1.984 4.526 2.543 2 0 yes 3.420 7 8
1 4 PHE QE 61 no 52.9 40.3 1.837 4.554 2.717 2 0 yes 3.490 7 8
1 5 LEU QB 34 yes 100.0 98.4 1.266 1.286 0.021 3 0 no 0.221 0 0
1 5 LEU QD 33 no 100.0 100.0 1.835 1.835 0.000 3 0 no 0.000 0 0
1 6 GLY QA 27 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.158 0 0
1 10 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 16 PHE QD 26 no 100.0 100.0 22.278 22.287 0.009 4 0 no 0.183 0 0
1 17 ASP QB 59 no 100.0 0.0 0.000 0.038 0.038 2 0 no 0.516 0 2
1 19 VAL QG 15 no 100.0 99.8 4.998 5.008 0.010 6 0 no 0.158 0 0
1 21 SER QB 58 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.296 0 0
1 22 LYS QB 32 yes 94.1 98.2 4.451 4.530 0.079 3 0 no 0.380 0 0
1 23 LEU QD 57 no 100.0 100.0 1.808 1.808 0.000 2 0 no 0.000 0 0
1 24 GLY QA 56 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.128 0 0
1 25 VAL QG 6 no 100.0 98.1 0.887 0.904 0.017 9 0 no 0.252 0 0
1 26 SER QB 55 no 0.0 0.0 0.000 0.010 0.010 2 0 no 0.225 0 0
1 27 TRP QB 25 yes 100.0 98.3 0.539 0.548 0.009 4 0 no 0.172 0 0
1 30 ARG QD 54 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.113 0 0
1 34 ASN QB 12 yes 100.0 98.1 2.225 2.267 0.042 7 0 no 0.310 0 0
1 36 VAL QG 3 no 100.0 100.0 5.108 5.108 0.000 10 0 no 0.005 0 0
1 40 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 PHE QD 53 no 100.0 99.7 6.215 6.232 0.018 2 0 no 0.218 0 0
1 42 PHE QE 69 no 100.0 99.7 7.744 7.769 0.026 1 0 no 0.284 0 0
1 46 GLY QA 52 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.107 0 0
1 48 LYS QB 2 yes 100.0 97.4 1.463 1.502 0.039 11 1 no 0.220 0 0
1 51 MET QB 64 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 52 LEU QD 8 no 100.0 100.0 3.997 3.997 0.000 9 4 no 0.000 0 0
1 57 PHE QB 14 yes 100.0 98.0 2.176 2.221 0.045 6 0 no 0.338 0 0
1 57 PHE QE 51 no 64.7 59.7 0.661 1.107 0.445 2 0 yes 1.163 5 6
1 60 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 61 SER QB 7 yes 100.0 99.0 3.376 3.409 0.032 9 2 no 0.284 0 0
1 62 VAL QG 5 no 100.0 100.0 0.636 0.636 0.000 9 0 no 0.000 0 0
1 64 PHE QB 50 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.107 0 0
1 64 PHE QD 30 no 58.8 44.0 0.992 2.257 1.265 3 0 yes 1.974 15 20
1 64 PHE QE 68 yes 82.4 62.5 2.038 3.261 1.224 1 0 yes 2.665 3 3
1 65 LYS QB 11 yes 100.0 99.6 2.810 2.820 0.010 8 1 no 0.261 0 0
1 66 PHE QB 49 no 100.0 0.0 0.000 0.064 0.064 2 0 no 0.308 0 0
1 66 PHE QD 48 no 29.4 64.8 0.191 0.294 0.104 2 0 no 0.754 0 3
1 67 GLY QA 47 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.126 0 0
1 70 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 PHE QE 67 no 52.9 86.0 0.008 0.009 0.001 1 0 no 0.360 0 0
1 71 ASP QB 45 no 100.0 0.0 0.000 0.056 0.056 2 0 no 0.494 0 0
1 76 ASP QB 44 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.047 0 0
1 77 GLY QA 23 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.117 0 0
1 80 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 83 VAL QG 16 no 100.0 100.0 0.237 0.237 0.000 5 0 no 0.000 0 0
1 84 VAL QG 13 no 100.0 100.0 5.538 5.539 0.001 6 0 no 0.052 0 0
1 85 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 87 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 89 GLU QB 29 yes 94.1 92.1 0.498 0.540 0.043 3 0 no 0.338 0 0
1 90 SER QB 41 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.123 0 0
1 92 LEU QD 28 no 100.0 100.0 4.345 4.345 0.000 4 2 no 0.000 0 0
1 94 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 97 VAL QG 22 no 64.7 100.0 0.009 0.009 0.000 4 0 no 0.000 0 0
1 98 ASP QB 21 no 100.0 0.0 0.000 0.027 0.027 4 0 no 0.142 0 0
1 106 VAL QG 40 no 76.5 100.0 0.041 0.041 0.000 2 0 no 0.000 0 0
1 107 ARG QB 39 no 0.0 0.0 0.000 0.005 0.005 2 0 no 0.131 0 0
1 109 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 GLY QA 19 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.116 0 0
1 118 VAL QG 18 no 100.0 100.0 2.269 2.269 0.000 4 0 no 0.034 0 0
1 120 VAL QG 10 no 100.0 99.6 7.864 7.897 0.033 8 0 no 0.242 0 0
1 121 GLY QA 17 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.084 0 0
1 122 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 VAL QG 4 no 100.0 100.0 5.881 5.882 0.000 9 0 no 0.070 0 0
1 129 TYR QD 65 no 64.7 40.8 1.583 3.876 2.293 1 0 yes 3.326 6 6
1 129 TYR QE 36 no 70.6 67.4 3.569 5.300 1.730 2 0 yes 2.927 5 8
1 131 ARG QG 35 no 100.0 0.0 0.000 0.047 0.047 2 0 no 0.551 0 2
1 132 LEU QB 9 yes 100.0 99.3 6.046 6.090 0.044 8 0 no 0.327 0 0
1 132 LEU QD 1 no 100.0 100.0 0.426 0.426 0.000 11 0 no 0.000 0 0
stop_
save_
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