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 |
|
|
585905 |
2mpm   |
19989 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mpm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_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 0.244
_Stereo_assign_list.Total_e_high_states 214.888
_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 12 ASN QB 33 no 100.0 99.6 1.573 1.579 0.006 8 1 no 0.134 0 0
1 13 LEU QB 37 no 100.0 99.6 0.560 0.562 0.002 7 4 no 0.107 0 0
1 13 LEU QD 6 no 100.0 99.9 10.989 10.995 0.006 21 8 no 0.120 0 0
1 16 ARG QB 44 no 10.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 16 ARG QG 52 no 55.0 98.8 0.155 0.157 0.002 3 0 no 0.142 0 0
1 17 LYS QD 50 no 15.0 75.3 0.007 0.010 0.002 4 4 no 0.222 0 0
1 18 ILE QG 32 no 100.0 99.9 0.798 0.799 0.001 8 1 no 0.078 0 0
1 19 PRO QB 25 no 100.0 100.0 1.480 1.480 0.000 11 4 no 0.042 0 0
1 19 PRO QD 16 no 100.0 100.0 4.940 4.942 0.002 16 4 no 0.094 0 0
1 19 PRO QG 23 no 100.0 55.0 0.009 0.017 0.008 12 3 no 0.136 0 0
1 20 LEU QB 13 no 100.0 100.0 2.999 2.999 0.000 17 6 no 0.036 0 0
1 20 LEU QD 8 no 100.0 99.8 5.671 5.680 0.009 20 4 no 0.091 0 0
1 21 GLN QB 36 no 100.0 99.7 1.409 1.413 0.004 7 2 no 0.107 0 0
1 22 ARG QB 9 no 100.0 99.8 4.352 4.361 0.009 20 7 no 0.118 0 0
1 22 ARG QD 14 no 100.0 99.8 3.341 3.347 0.005 17 12 no 0.107 0 0
1 23 LEU QB 7 no 100.0 99.5 3.640 3.658 0.018 21 11 no 0.202 0 0
1 23 LEU QD 4 no 100.0 100.0 23.759 23.760 0.001 26 12 no 0.061 0 0
1 24 GLU QB 27 no 100.0 99.2 0.726 0.732 0.006 10 3 no 0.196 0 0
1 25 SER QB 18 no 100.0 98.7 0.371 0.376 0.005 15 5 no 0.236 0 0
1 26 TYR QB 24 no 100.0 99.7 1.997 2.003 0.006 11 4 no 0.148 0 0
1 27 ARG QG 60 no 25.0 100.0 0.028 0.028 0.000 1 0 no 0.000 0 0
1 28 ARG QB 34 no 100.0 100.0 3.041 3.042 0.001 7 0 no 0.063 0 0
1 28 ARG QG 21 no 100.0 99.9 2.447 2.450 0.003 13 1 no 0.118 0 0
1 29 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 CYS QB 41 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.192 0 0
1 35 PRO QG 58 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.098 0 0
1 36 GLN QB 57 no 95.0 99.0 0.311 0.314 0.003 2 0 no 0.246 0 0
1 37 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 VAL QG 3 no 100.0 99.9 14.793 14.811 0.018 28 11 no 0.148 0 0
1 40 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 PHE QB 5 no 100.0 99.7 7.821 7.843 0.022 22 6 no 0.239 0 0
1 42 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 42 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QB 28 no 100.0 99.8 0.665 0.666 0.001 10 4 no 0.100 0 0
1 45 LEU QD 19 no 100.0 99.8 2.200 2.205 0.005 14 7 no 0.124 0 0
1 48 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 49 ILE QG 51 no 30.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 50 CYS QB 10 no 100.0 99.9 2.277 2.280 0.003 17 3 no 0.107 0 0
1 52 ASP QB 43 no 100.0 99.5 0.192 0.193 0.001 6 2 no 0.069 0 0
1 53 PRO QG 46 no 100.0 99.9 5.292 5.299 0.007 5 2 no 0.142 0 0
1 55 LYS QB 45 no 100.0 100.0 0.270 0.270 0.000 5 1 no 0.000 0 0
1 55 LYS QE 49 no 80.0 98.8 0.210 0.212 0.003 4 2 no 0.173 0 0
1 55 LYS QG 31 no 100.0 99.7 1.823 1.829 0.006 8 1 no 0.147 0 0
1 57 TRP QB 29 no 10.0 73.4 0.014 0.019 0.005 10 6 no 0.222 0 0
1 58 VAL QG 2 no 100.0 100.0 32.321 32.321 0.000 43 12 no 0.024 0 0
1 59 GLN QG 15 no 100.0 99.6 4.563 4.581 0.018 16 3 no 0.132 0 0
1 60 ASP QB 20 no 100.0 99.8 2.060 2.064 0.004 13 0 no 0.147 0 0
1 62 MET QB 35 no 100.0 100.0 2.830 2.831 0.001 7 2 no 0.059 0 0
1 62 MET QG 11 no 100.0 99.8 3.489 3.495 0.006 17 5 no 0.093 0 0
1 63 LYS QG 22 no 100.0 100.0 3.468 3.469 0.001 12 1 no 0.135 0 0
1 65 LEU QB 12 no 100.0 99.9 3.781 3.786 0.005 17 6 no 0.125 0 0
1 65 LEU QD 1 no 100.0 100.0 49.357 49.375 0.018 46 18 no 0.202 0 0
1 66 ASP QB 17 no 100.0 90.0 0.126 0.140 0.014 15 1 no 0.123 0 0
1 67 GLN QG 26 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.034 0 0
1 68 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 70 PRO QD 30 no 100.0 100.0 2.389 2.389 0.000 9 3 no 0.063 0 0
1 72 PRO QD 59 no 20.0 99.4 0.013 0.013 0.000 1 0 no 0.038 0 0
2 12 ASP QB 38 no 100.0 96.6 0.084 0.087 0.003 6 0 no 0.156 0 0
stop_
save_
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