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 |
|
|
585337 |
2mpu   |
18776 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mpu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_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 0.056
_Stereo_assign_list.Total_e_high_states 53.316
_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 70 no 70.0 99.9 0.765 0.765 0.001 1 0 no 0.055 0 0
1 3 GLU QB 63 no 80.0 99.9 1.170 1.171 0.001 2 0 no 0.066 0 0
1 3 GLU QG 62 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 5 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 TYR QB 54 no 20.0 100.0 0.097 0.097 0.000 3 0 no 0.000 0 0
1 10 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ARG QG 47 no 100.0 100.0 1.323 1.323 0.000 4 0 no 0.029 0 0
1 11 CYS QB 19 no 100.0 99.9 1.244 1.245 0.001 7 1 no 0.057 0 0
1 13 VAL QG 1 no 100.0 100.0 3.088 3.089 0.001 15 6 no 0.053 0 0
1 14 GLY QA 12 no 30.0 95.9 0.011 0.012 0.000 8 2 no 0.065 0 0
1 16 LEU QB 11 no 100.0 99.3 1.664 1.675 0.011 8 2 no 0.121 0 0
1 16 LEU QD 2 no 100.0 100.0 6.225 6.225 0.001 14 1 no 0.040 0 0
1 18 TRP QB 53 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 19 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 21 ASP QB 46 no 55.0 100.0 0.010 0.010 0.000 4 0 no 0.000 0 0
1 22 ASP QB 17 no 100.0 82.8 0.019 0.023 0.004 7 0 no 0.091 0 0
1 23 ARG QB 22 no 45.0 98.8 0.039 0.039 0.000 7 2 no 0.084 0 0
1 23 ARG QD 67 no 30.0 99.5 0.095 0.095 0.000 2 2 no 0.084 0 0
1 24 GLY QA 45 no 100.0 100.0 1.449 1.449 0.000 4 0 no 0.031 0 0
1 25 LEU QB 14 no 100.0 99.9 1.108 1.109 0.001 8 3 no 0.048 0 0
1 26 GLU QB 44 no 100.0 100.0 0.333 0.333 0.000 4 0 no 0.000 0 0
1 26 GLU QG 61 no 100.0 100.0 0.857 0.857 0.000 2 0 no 0.000 0 0
1 29 PHE QB 16 no 5.0 100.0 0.001 0.001 0.000 7 0 no 0.000 0 0
1 30 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 32 PHE QB 29 no 70.0 100.0 0.518 0.518 0.000 6 0 no 0.007 0 0
1 33 GLY QA 28 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 34 GLU QB 59 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 36 LEU QD 24 no 85.0 100.0 2.726 2.726 0.000 7 3 no 0.030 0 0
1 37 ASP QB 10 no 55.0 99.7 0.579 0.581 0.002 8 2 no 0.123 0 0
1 39 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 39 LYS QD 66 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 39 LYS QG 56 no 100.0 100.0 3.214 3.215 0.000 3 1 no 0.041 0 0
1 42 ASN QB 35 no 5.0 82.0 0.000 0.000 0.000 5 0 no 0.039 0 0
1 43 ASP QB 21 no 100.0 99.8 1.153 1.155 0.002 7 2 no 0.100 0 0
1 45 GLU QB 39 no 100.0 99.9 1.174 1.176 0.001 5 1 no 0.074 0 0
1 47 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ARG QB 6 no 85.0 99.8 0.084 0.085 0.000 9 3 no 0.034 0 0
1 48 ARG QD 57 no 95.0 99.8 0.635 0.636 0.001 3 2 no 0.077 0 0
1 49 SER QB 27 no 75.0 99.7 0.149 0.149 0.000 6 0 no 0.043 0 0
1 50 ARG QB 5 no 100.0 100.0 2.154 2.154 0.001 9 2 no 0.072 0 0
1 50 ARG QD 40 no 80.0 100.0 0.047 0.047 0.000 5 2 no 0.000 0 0
1 50 ARG QG 7 no 75.0 100.0 0.955 0.955 0.000 9 4 no 0.057 0 0
1 51 GLY QA 38 no 100.0 100.0 0.003 0.003 0.000 5 1 no 0.091 0 0
1 52 PHE QB 20 no 55.0 99.7 0.330 0.331 0.001 7 2 no 0.065 0 0
1 55 VAL QG 65 no 5.0 100.0 0.002 0.002 0.000 2 1 no 0.001 0 0
1 56 SER QB 23 no 85.0 99.9 0.682 0.683 0.000 7 3 no 0.040 0 0
1 57 PHE QB 9 no 10.0 98.5 0.025 0.026 0.000 8 0 no 0.062 0 0
1 58 SER QB 31 no 100.0 100.0 0.000 0.000 0.000 6 2 no 0.011 0 0
1 59 ASN QB 37 no 100.0 99.9 0.711 0.712 0.001 5 1 no 0.063 0 0
1 60 GLU QB 18 no 40.0 99.8 0.156 0.156 0.000 7 1 no 0.063 0 0
1 61 GLN QB 8 no 60.0 100.0 0.003 0.003 0.000 8 0 no 0.000 0 0
1 64 GLN QB 15 no 100.0 99.8 0.989 0.991 0.002 7 0 no 0.066 0 0
1 65 ASP QB 34 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.001 0 0
1 68 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 MET QB 36 no 100.0 98.9 1.425 1.441 0.016 5 1 no 0.153 0 0
1 71 ASN QB 33 no 80.0 100.0 0.564 0.564 0.000 5 0 no 0.001 0 0
1 72 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 73 LYS QB 64 no 80.0 100.0 0.246 0.246 0.000 2 1 no 0.000 0 0
1 75 LEU QB 4 no 10.0 42.9 0.000 0.001 0.000 9 2 no 0.035 0 0
1 75 LEU QD 13 no 100.0 100.0 1.088 1.088 0.000 8 3 no 0.000 0 0
1 76 ASP QB 49 no 100.0 99.9 1.023 1.024 0.001 3 0 no 0.046 0 0
1 77 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ARG QB 26 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 78 ARG QG 32 no 100.0 99.9 1.378 1.379 0.001 5 0 no 0.076 0 0
1 81 VAL QG 25 no 100.0 100.0 1.872 1.872 0.000 6 0 no 0.024 0 0
1 82 VAL QG 3 no 100.0 100.0 4.765 4.766 0.001 11 4 no 0.036 0 0
1 83 ASN QB 30 no 100.0 100.0 2.720 2.722 0.001 6 1 no 0.089 0 0
1 84 GLU QG 55 no 100.0 100.0 2.391 2.393 0.001 3 1 no 0.089 0 0
stop_
save_
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