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 |
|
|
633239 |
6c2v   |
30395 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6c2v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.571
_Stereo_assign_list.Total_e_high_states 134.212
_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 1 MET QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 1 MET QG 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.015 0 0
1 2 ARG QB 22 no 100.0 99.8 5.056 5.064 0.008 14 4 no 0.092 0 0
1 2 ARG QD 26 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.017 0 0
1 2 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 4 ILE QG 9 no 100.0 100.0 5.258 5.258 0.000 19 1 no 0.000 0 0
1 6 VAL QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ILE QG 7 no 100.0 99.8 6.013 6.023 0.011 21 2 no 0.121 0 0
1 9 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 19 ASP QB 66 no 100.0 0.0 0.000 0.025 0.025 4 0 no 0.216 0 0
1 20 GLU QB 39 no 100.0 100.0 3.186 3.187 0.001 8 0 no 0.062 0 0
1 21 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.009 0 0
1 21 LEU QD 65 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.042 0 0
1 23 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LYS QB 55 no 100.0 100.0 3.449 3.450 0.000 6 2 no 0.035 0 0
1 27 GLU QB 77 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.087 0 0
1 27 GLU QG 64 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.222 0 0
1 28 GLU QB 82 no 100.0 91.4 0.743 0.813 0.070 1 0 no 0.338 0 0
1 29 VAL QG 21 no 80.0 0.0 0.000 0.017 0.017 14 4 no 0.122 0 0
1 30 PRO QB 50 no 100.0 99.7 2.356 2.364 0.008 6 0 no 0.103 0 0
1 30 PRO QD 6 no 100.0 99.8 4.820 4.830 0.010 24 6 no 0.090 0 0
1 30 PRO QG 38 no 100.0 100.0 6.075 6.075 0.001 8 0 no 0.050 0 0
1 31 ASP QB 40 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.088 0 0
1 33 GLU QB 25 no 100.0 100.0 2.198 2.198 0.000 12 2 no 0.045 0 0
1 34 ILE QG 13 no 100.0 99.8 2.724 2.730 0.006 17 2 no 0.086 0 0
1 35 ARG QB 29 no 100.0 99.6 2.269 2.277 0.008 11 1 no 0.104 0 0
1 35 ARG QD 5 no 100.0 96.5 0.683 0.708 0.024 26 6 no 0.158 0 0
1 35 ARG QG 32 no 100.0 99.9 2.529 2.531 0.003 10 0 no 0.056 0 0
1 37 VAL QG 16 no 80.0 0.0 0.000 0.024 0.024 16 4 no 0.133 0 0
1 40 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 40 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLU QB 37 no 100.0 99.8 3.160 3.167 0.007 8 0 no 0.107 0 0
1 41 GLU QG 15 no 100.0 99.4 3.751 3.775 0.023 16 1 no 0.241 0 0
1 42 ASP QB 1 no 100.0 99.5 6.654 6.688 0.034 33 5 no 0.145 0 0
1 44 LYS QB 69 no 100.0 100.0 0.948 0.948 0.000 3 0 no 0.002 0 0
1 44 LYS QG 49 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.042 0 0
1 46 VAL QG 27 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.086 0 0
1 48 GLU QB 36 no 100.0 100.0 4.394 4.395 0.001 8 0 no 0.053 0 0
1 48 GLU QG 75 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.087 0 0
1 49 GLU QB 18 no 100.0 99.6 4.021 4.036 0.015 15 0 no 0.162 0 0
1 51 GLU QB 28 no 100.0 99.5 1.926 1.937 0.010 11 0 no 0.127 0 0
1 52 ARG QB 58 no 100.0 100.0 1.390 1.390 0.000 5 0 no 0.006 0 0
1 53 ARG QB 62 no 100.0 99.7 1.406 1.410 0.004 4 0 no 0.077 0 0
1 53 ARG QG 19 no 100.0 99.8 4.274 4.284 0.010 15 1 no 0.131 0 0
1 54 ASN QB 10 no 100.0 99.3 3.991 4.018 0.027 19 4 no 0.131 0 0
1 54 ASN QD 33 no 100.0 98.7 0.459 0.465 0.006 9 2 no 0.099 0 0
1 56 ASP QB 4 no 100.0 99.5 0.468 0.470 0.002 27 9 no 0.174 0 0
1 57 ILE QG 3 no 100.0 100.0 5.004 5.005 0.001 27 9 no 0.035 0 0
1 58 VAL QG 14 no 100.0 99.8 14.029 14.063 0.034 17 3 no 0.241 0 0
1 60 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 62 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.017 0 0
1 63 PRO QB 34 no 100.0 99.7 2.084 2.091 0.007 8 0 no 0.098 0 0
1 63 PRO QD 30 no 100.0 100.0 2.454 2.455 0.001 11 2 no 0.051 0 0
1 68 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LYS QD 73 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.101 0 0
1 71 LEU QB 17 no 100.0 99.7 3.428 3.438 0.009 15 0 no 0.131 0 0
1 71 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.024 0 0
1 73 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.086 0 0
1 74 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 75 VAL QG 61 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.057 0 0
1 76 LYS QB 47 no 100.0 100.0 0.791 0.791 0.000 6 0 no 0.000 0 0
1 78 ILE QG 24 no 100.0 99.1 0.832 0.840 0.007 12 0 no 0.062 0 0
1 79 ILE QG 23 no 100.0 100.0 3.776 3.776 0.000 13 2 no 0.019 0 0
1 83 GLY QA 46 no 100.0 99.1 0.254 0.256 0.002 6 0 no 0.047 0 0
1 85 LYS QB 60 no 100.0 100.0 1.440 1.440 0.000 4 0 no 0.017 0 0
1 85 LYS QG 8 no 100.0 97.7 1.779 1.821 0.043 20 3 no 0.241 0 0
1 87 ILE QG 11 no 100.0 99.7 5.002 5.015 0.013 17 0 no 0.121 0 0
1 88 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 95 LEU QD 70 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.091 0 0
1 99 VAL QG 44 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.138 0 0
1 104 GLY QA 31 no 100.0 94.7 0.790 0.835 0.045 10 0 no 0.579 0 1
1 106 TRP QB 2 no 100.0 99.9 3.295 3.299 0.004 29 5 no 0.072 0 0
1 107 SER QB 43 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.074 0 0
1 108 LEU QB 54 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.071 0 0
1 108 LEU QD 59 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.181 0 0
1 109 GLU QB 57 no 100.0 99.8 2.025 2.029 0.004 5 0 no 0.112 0 0
1 109 GLU QG 12 no 100.0 99.7 2.454 2.461 0.007 17 2 no 0.097 0 0
1 110 HIS QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
stop_
save_
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