Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
591080 | 2mp1 RC | 19960 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mp1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_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 93.130
_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 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 ASP QB 81 no 40.0 96.3 0.025 0.026 0.001 9 0 no 0.109 0 0
1 6 GLU QB 75 no 55.0 89.7 0.093 0.104 0.011 11 0 no 0.251 0 0
1 7 ASP QB 80 no 45.0 77.9 0.010 0.012 0.003 9 0 no 0.119 0 0
1 8 CYS QB 71 no 70.0 96.5 0.107 0.111 0.004 12 0 no 0.146 0 0
1 10 LEU QB 54 no 70.0 100.0 0.051 0.051 0.000 18 8 no 0.000 0 0
1 10 LEU QD 56 no 75.0 98.5 0.237 0.240 0.004 17 8 no 0.137 0 0
1 12 VAL QG 11 no 100.0 99.7 8.767 8.793 0.026 29 9 no 0.197 0 0
1 14 GLN QB 68 no 10.0 25.0 0.000 0.000 0.000 14 5 no 0.035 0 0
1 14 GLN QG 77 no 45.0 97.1 0.010 0.010 0.000 10 5 no 0.042 0 0
1 15 LYS QB 74 no 50.0 6.0 0.000 0.005 0.004 11 0 no 0.294 0 0
1 16 PRO QB 44 no 100.0 100.0 0.004 0.004 0.000 21 16 no 0.122 0 0
1 16 PRO QD 3 no 95.0 83.7 0.153 0.183 0.030 38 19 no 0.241 0 0
1 16 PRO QG 17 no 100.0 90.3 0.361 0.400 0.039 27 21 no 0.197 0 0
1 17 ILE QG 64 no 100.0 100.0 1.970 1.970 0.000 15 1 no 0.003 0 0
1 18 PRO QB 29 no 80.0 100.0 0.135 0.135 0.000 24 8 no 0.006 0 0
1 18 PRO QD 6 no 50.0 100.0 0.142 0.142 0.000 32 10 no 0.022 0 0
1 19 GLY QA 51 no 100.0 72.5 0.001 0.002 0.000 18 4 no 0.097 0 0
1 20 TYR QB 63 no 90.0 56.8 0.007 0.011 0.005 15 0 no 0.160 0 0
1 21 ILE QG 38 no 100.0 100.0 0.906 0.906 0.000 21 1 no 0.022 0 0
1 22 VAL QG 1 no 100.0 100.0 11.669 11.673 0.004 44 10 no 0.085 0 0
1 23 ARG QB 20 no 100.0 99.5 1.701 1.710 0.009 26 13 no 0.128 0 0
1 23 ARG QD 61 no 100.0 100.0 0.001 0.001 0.000 16 13 no 0.087 0 0
1 23 ARG QG 41 no 100.0 0.0 0.000 0.000 0.000 21 11 no 0.000 0 0
1 24 ASN QB 67 no 55.0 98.8 0.070 0.071 0.001 14 0 no 0.123 0 0
1 25 PHE QB 7 no 100.0 100.0 0.007 0.007 0.000 30 7 no 0.099 0 0
1 26 HIS QB 76 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 28 LEU QB 28 no 20.0 95.5 0.055 0.057 0.003 24 8 no 0.140 0 0
1 28 LEU QD 32 no 100.0 99.7 4.054 4.065 0.012 23 6 no 0.177 0 0
1 29 LEU QB 19 no 100.0 100.0 0.353 0.354 0.000 26 13 no 0.022 0 0
1 29 LEU QD 8 no 100.0 100.0 12.176 12.176 0.000 30 16 no 0.033 0 0
1 30 ILE QG 31 no 100.0 100.0 0.275 0.275 0.000 23 0 no 0.000 0 0
1 31 LYS QD 43 no 15.0 99.4 0.020 0.020 0.000 21 13 no 0.044 0 0
1 31 LYS QE 42 no 100.0 0.0 0.000 0.007 0.007 21 13 no 0.173 0 0
1 31 LYS QG 14 no 65.0 95.0 0.023 0.025 0.001 28 16 no 0.136 0 0
1 32 ASP QB 79 no 35.0 100.0 0.060 0.060 0.000 9 0 no 0.002 0 0
1 33 GLY QA 84 no 10.0 87.3 0.072 0.082 0.010 7 0 no 0.177 0 0
1 34 CYS QB 62 no 100.0 100.0 0.000 0.000 0.000 15 0 no 0.045 0 0
1 36 VAL QG 48 no 100.0 99.9 1.749 1.751 0.002 19 2 no 0.096 0 0
1 37 PRO QB 13 no 100.0 99.1 0.052 0.053 0.000 29 20 no 0.057 0 0
1 37 PRO QD 23 no 100.0 100.0 0.018 0.018 0.000 26 19 no 0.000 0 0
1 37 PRO QG 36 no 5.0 100.0 0.002 0.002 0.000 22 18 no 0.000 0 0
1 39 VAL QG 2 no 100.0 99.9 6.984 6.990 0.006 41 6 no 0.098 0 0
1 40 VAL QG 5 no 100.0 99.9 9.451 9.462 0.011 32 10 no 0.140 0 0
1 41 PHE QB 15 no 100.0 100.0 0.004 0.004 0.000 27 7 no 0.090 0 0
1 44 LEU QB 52 no 100.0 93.1 0.171 0.184 0.013 18 5 no 0.115 0 0
1 44 LEU QD 27 no 100.0 100.0 13.090 13.090 0.000 24 8 no 0.036 0 0
1 45 ARG QB 16 no 100.0 100.0 1.507 1.507 0.000 27 9 no 0.000 0 0
1 45 ARG QG 33 no 100.0 99.8 0.392 0.393 0.001 23 9 no 0.047 0 0
1 46 GLY QA 73 no 100.0 100.0 0.000 0.000 0.000 11 0 no 0.044 0 0
1 47 ARG QB 39 no 100.0 99.3 0.625 0.630 0.004 21 5 no 0.141 0 0
1 47 ARG QG 65 no 100.0 98.0 0.137 0.140 0.003 15 5 no 0.089 0 0
1 48 GLN QB 21 no 95.0 100.0 0.210 0.210 0.000 26 14 no 0.036 0 0
1 48 GLN QG 55 no 35.0 99.9 0.059 0.059 0.000 18 9 no 0.039 0 0
1 49 LEU QD 72 no 25.0 65.9 0.009 0.014 0.005 11 0 no 0.171 0 0
1 50 CYS QB 49 no 75.0 45.7 0.001 0.002 0.001 19 4 no 0.087 0 0
1 52 PRO QB 47 no 100.0 0.0 0.000 0.000 0.000 20 16 no 0.000 0 0
1 52 PRO QD 30 no 100.0 100.0 0.008 0.008 0.000 24 17 no 0.133 0 0
1 52 PRO QG 34 no 50.0 54.2 0.006 0.010 0.005 23 16 no 0.098 0 0
1 53 PRO QD 24 no 100.0 100.0 0.000 0.000 0.000 25 10 no 0.046 0 0
1 53 PRO QG 18 no 95.0 100.0 0.050 0.050 0.000 26 10 no 0.009 0 0
1 54 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 55 GLN QB 12 no 100.0 100.0 0.000 0.000 0.000 29 12 no 0.016 0 0
1 55 GLN QG 60 no 10.0 90.0 0.003 0.003 0.000 16 9 no 0.064 0 0
1 56 PRO QB 45 no 100.0 100.0 0.002 0.002 0.000 20 8 no 0.104 0 0
1 56 PRO QG 53 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 57 TRP QB 58 no 100.0 100.0 0.152 0.152 0.000 16 0 no 0.000 0 0
1 58 VAL QG 4 no 100.0 99.9 9.582 9.594 0.012 37 6 no 0.158 0 0
1 59 GLU QG 69 no 75.0 99.9 0.057 0.057 0.000 13 0 no 0.027 0 0
1 60 ARG QG 57 no 45.0 98.4 0.174 0.177 0.003 16 0 no 0.113 0 0
1 61 ILE QG 59 no 100.0 99.1 0.191 0.193 0.002 16 3 no 0.097 0 0
1 62 ILE QG 9 no 100.0 98.9 0.100 0.101 0.001 29 0 no 0.058 0 0
1 63 GLN QG 66 no 85.0 98.2 0.090 0.091 0.002 14 0 no 0.093 0 0
1 64 ARG QB 22 no 100.0 100.0 0.003 0.003 0.000 26 16 no 0.099 0 0
1 64 ARG QD 50 no 35.0 91.0 0.040 0.044 0.004 19 15 no 0.135 0 0
1 64 ARG QG 46 no 40.0 94.9 0.008 0.009 0.000 20 15 no 0.048 0 0
1 65 LEU QB 10 no 100.0 100.0 0.488 0.488 0.000 29 6 no 0.019 0 0
1 65 LEU QD 40 no 100.0 99.5 3.638 3.658 0.019 21 6 no 0.205 0 0
1 66 GLN QB 35 no 100.0 99.3 0.069 0.069 0.001 22 8 no 0.048 0 0
1 66 GLN QG 26 no 100.0 100.0 0.001 0.001 0.000 24 8 no 0.058 0 0
1 67 ARG QG 37 no 50.0 97.7 0.086 0.088 0.002 21 0 no 0.144 0 0
1 69 SER QB 82 no 40.0 58.5 0.005 0.008 0.003 8 0 no 0.127 0 0
1 71 LYS QB 25 no 55.0 91.9 0.043 0.047 0.004 24 0 no 0.114 0 0
1 72 MET QB 70 no 60.0 95.2 0.070 0.074 0.004 13 6 no 0.131 0 0
1 72 MET QG 83 no 35.0 46.5 0.002 0.003 0.002 8 6 no 0.059 0 0
stop_
save_