NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
450664 |
2rmm   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rmm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_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 0.286
_Stereo_assign_list.Total_e_high_states 56.693
_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 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 1 MET QG 50 no 100.0 99.9 0.850 0.851 0.001 6 2 no 0.063 0 0
1 2 GLN QE 14 no 100.0 99.9 0.250 0.250 0.000 14 0 no 0.051 0 0
1 2 GLN QG 48 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.070 0 0
1 3 TYR QB 6 no 100.0 100.0 2.467 2.468 0.000 15 0 no 0.070 0 0
1 4 LYS QE 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LEU QB 36 no 100.0 99.8 2.227 2.231 0.004 9 0 no 0.089 0 0
1 5 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 6 ILE QG 18 no 100.0 99.6 1.030 1.034 0.004 14 2 no 0.106 0 0
1 7 LEU QB 22 no 100.0 99.9 0.645 0.646 0.001 12 2 no 0.063 0 0
1 7 LEU QD 31 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.073 0 0
1 8 ASN QB 4 no 100.0 99.2 1.331 1.341 0.010 18 3 no 0.121 0 0
1 8 ASN QD 2 no 100.0 99.1 2.357 2.379 0.022 18 1 no 0.144 0 0
1 9 GLY QA 8 no 45.0 100.0 0.003 0.003 0.000 15 2 no 0.000 0 0
1 13 LYS QB 35 no 100.0 100.0 0.889 0.889 0.000 9 0 no 0.000 0 0
1 14 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.077 0 0
1 21 VAL QG 24 no 100.0 99.5 6.114 6.143 0.029 11 0 no 0.199 0 0
1 28 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 30 PHE QB 12 no 100.0 99.5 3.134 3.150 0.015 14 0 no 0.165 0 0
1 32 GLN QB 20 no 100.0 99.7 5.098 5.111 0.013 13 0 no 0.164 0 0
1 32 GLN QE 69 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.084 0 0
1 33 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ASN QD 56 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.300 0 0
1 37 ASN QD 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLY QA 30 no 100.0 100.0 0.991 0.991 0.000 10 2 no 0.057 0 0
1 42 GLU QB 45 no 100.0 100.0 0.775 0.775 0.000 6 0 no 0.000 0 0
1 42 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 TYR QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ASP QB 26 no 100.0 0.0 0.000 0.012 0.012 10 0 no 0.231 0 0
1 47 ASP QB 44 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.126 0 0
1 50 LYS QD 43 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.215 0 0
1 50 LYS QE 74 no 0.0 0.0 0.000 0.000 0.000 2 2 no 0.051 0 0
1 54 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.057 0 0
2 1 MET QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 1 MET QG 49 no 90.0 100.0 0.439 0.439 0.000 6 2 no 0.040 0 0
2 2 GLN QE 11 no 100.0 100.0 0.211 0.211 0.000 14 0 no 0.023 0 0
2 2 GLN QG 42 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.074 0 0
2 3 TYR QB 5 no 100.0 100.0 1.963 1.963 0.000 15 0 no 0.013 0 0
2 4 LYS QE 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 LEU QB 34 no 100.0 99.8 2.290 2.295 0.004 9 0 no 0.097 0 0
2 5 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
2 6 ILE QG 16 no 100.0 99.5 1.058 1.063 0.006 14 2 no 0.100 0 0
2 7 LEU QB 21 no 100.0 99.5 0.446 0.448 0.002 12 2 no 0.072 0 0
2 7 LEU QD 28 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.059 0 0
2 8 ASN QB 3 no 100.0 99.6 1.500 1.506 0.006 18 3 no 0.105 0 0
2 8 ASN QD 1 no 100.0 99.2 2.394 2.412 0.018 18 1 no 0.125 0 0
2 9 GLY QA 7 no 25.0 100.0 0.006 0.006 0.000 15 2 no 0.000 0 0
2 13 LYS QB 33 no 100.0 100.0 0.881 0.881 0.000 9 0 no 0.000 0 0
2 14 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 19 GLU QG 54 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.153 0 0
2 21 VAL QG 23 no 100.0 99.4 6.588 6.630 0.042 11 0 no 0.222 0 0
2 28 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
2 30 PHE QB 9 no 100.0 99.9 3.140 3.143 0.003 14 0 no 0.104 0 0
2 32 GLN QB 19 no 100.0 99.9 5.409 5.416 0.008 13 0 no 0.127 0 0
2 32 GLN QE 62 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.167 0 0
2 33 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 34 PHE QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 35 ASN QD 52 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.302 0 0
2 37 ASN QD 40 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.226 0 0
2 40 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 41 GLY QA 27 no 100.0 100.0 1.059 1.059 0.000 10 2 no 0.077 0 0
2 42 GLU QB 39 no 100.0 100.0 0.863 0.863 0.000 6 0 no 0.000 0 0
2 42 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 45 TYR QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 46 ASP QB 25 no 100.0 0.0 0.000 0.019 0.019 10 0 no 0.230 0 0
2 47 ASP QB 38 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.096 0 0
2 50 LYS QD 37 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.152 0 0
2 50 LYS QE 73 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.022 0 0
2 54 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.077 0 0
stop_
save_
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