NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
577683 |
2mc9   |
19432 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mc9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_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 0.283
_Stereo_assign_list.Total_e_high_states 121.477
_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 8 PRO QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QG 22 no 100.0 99.6 1.758 1.765 0.008 11 4 no 0.121 0 0
1 11 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 VAL QG 12 no 100.0 100.0 16.000 16.003 0.003 21 3 no 0.083 0 0
1 13 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 14 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.023 0 0
1 15 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 MET QB 20 no 100.0 100.0 1.518 1.518 0.000 12 1 no 0.032 0 0
1 17 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 VAL QG 14 no 100.0 100.0 1.988 1.988 0.000 17 1 no 0.049 0 0
1 19 GLY QA 74 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.047 0 0
1 24 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 VAL QG 10 no 100.0 99.9 4.187 4.190 0.003 25 2 no 0.109 0 0
1 30 LEU QB 18 no 100.0 100.0 0.678 0.678 0.000 14 8 no 0.022 0 0
1 30 LEU QD 2 no 100.0 99.9 7.040 7.050 0.010 41 14 no 0.121 0 0
1 31 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.014 0 0
1 45 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.074 0 0
1 45 LEU QD 8 no 100.0 100.0 14.786 14.790 0.004 27 2 no 0.142 0 0
1 50 LYS QE 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.045 0 0
1 56 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 59 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LEU QD 6 no 100.0 99.4 1.663 1.673 0.010 32 4 no 0.248 0 0
1 60 HIS QB 69 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.092 0 0
1 62 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 64 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 65 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.032 0 0
1 69 VAL QG 1 no 100.0 100.0 11.624 11.629 0.005 41 5 no 0.098 0 0
1 70 ILE QG 26 no 100.0 99.9 2.188 2.191 0.003 8 3 no 0.116 0 0
1 73 PHE QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 74 MET QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 75 CYS QB 34 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.046 0 0
1 96 PHE QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 102 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 108 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 109 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 110 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 111 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 111 LEU QD 13 no 90.0 100.0 0.487 0.487 0.000 20 4 no 0.045 0 0
1 115 ASN QB 59 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.103 0 0
1 119 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.063 0 0
1 121 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 GLN QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 128 CYS QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 135 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 135 LEU QD 5 no 75.0 94.3 1.035 1.098 0.063 32 2 no 0.380 0 0
1 136 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 VAL QG 28 no 25.0 100.0 0.367 0.367 0.000 6 0 no 0.021 0 0
1 142 PHE QB 27 no 100.0 100.0 2.671 2.672 0.000 7 0 no 0.042 0 0
1 143 GLY QA 24 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.070 0 0
1 145 VAL QG 19 no 100.0 96.8 3.282 3.390 0.108 13 1 no 0.364 0 0
1 146 VAL QG 11 no 100.0 100.0 7.446 7.446 0.000 23 2 no 0.019 0 0
1 147 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 148 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 149 MET QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 150 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 151 VAL QG 4 no 100.0 100.0 3.834 3.836 0.001 36 4 no 0.080 0 0
1 152 VAL QG 15 no 100.0 99.9 2.872 2.876 0.003 15 0 no 0.076 0 0
1 155 ILE QG 21 no 100.0 100.0 2.655 2.655 0.000 11 1 no 0.016 0 0
1 156 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 158 VAL QG 9 no 100.0 100.0 4.121 4.121 0.000 25 0 no 0.015 0 0
1 159 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 163 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.009 0 0
1 169 VAL QG 16 no 50.0 100.0 1.033 1.033 0.000 14 1 no 0.049 0 0
1 170 VAL QG 7 no 100.0 100.0 26.700 26.700 0.000 30 2 no 0.047 0 0
1 171 VAL QG 3 no 45.0 96.1 1.210 1.259 0.049 40 4 no 0.344 0 0
1 174 CYS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 176 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 177 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 177 LEU QD 17 no 100.0 100.0 0.049 0.049 0.000 14 2 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, April 29, 2024 9:11:05 AM GMT (wattos1)