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 |
|
|
467577 |
2kw9   |
16816 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kw9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_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 0.048
_Stereo_assign_list.Total_e_high_states 122.892
_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 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 15 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 15 LEU QD 54 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.096 0 0
1 18 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 18 LYS QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 19 PRO QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 20 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 LEU QB 32 no 80.0 100.0 0.053 0.053 0.000 15 9 no 0.000 0 0
1 22 LEU QD 8 no 100.0 100.0 11.095 11.096 0.001 36 17 no 0.048 0 0
1 23 PRO QB 53 no 95.0 100.0 0.955 0.955 0.000 10 4 no 0.035 0 0
1 23 PRO QD 31 no 35.0 99.9 0.015 0.015 0.000 15 9 no 0.012 0 0
1 23 PRO QG 98 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.071 0 0
1 25 ASN QB 43 no 100.0 100.0 0.191 0.191 0.000 12 3 no 0.036 0 0
1 25 ASN QD 79 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.010 0 0
1 26 LEU QB 30 no 100.0 100.0 0.005 0.005 0.000 15 5 no 0.000 0 0
1 26 LEU QD 9 no 100.0 100.0 10.851 10.852 0.001 32 14 no 0.071 0 0
1 27 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ASP QB 48 no 60.0 99.7 0.032 0.032 0.000 11 3 no 0.036 0 0
1 29 MET QB 41 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.014 0 0
1 29 MET QG 68 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 30 LYS QB 17 no 100.0 99.9 0.534 0.534 0.001 23 7 no 0.088 0 0
1 30 LYS QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LYS QE 67 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 30 LYS QG 26 no 100.0 100.0 0.196 0.196 0.000 16 4 no 0.000 0 0
1 31 VAL QG 7 no 100.0 100.0 18.762 18.763 0.000 43 19 no 0.050 0 0
1 33 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 33 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.033 0 0
1 34 LEU QB 14 no 100.0 100.0 0.119 0.119 0.000 25 16 no 0.000 0 0
1 34 LEU QD 4 no 100.0 100.0 16.241 16.244 0.002 52 18 no 0.109 0 0
1 35 LYS QB 19 no 100.0 100.0 0.178 0.178 0.000 21 10 no 0.000 0 0
1 35 LYS QD 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0
1 35 LYS QE 52 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.045 0 0
1 35 LYS QG 12 no 100.0 100.0 0.298 0.298 0.000 27 14 no 0.000 0 0
1 36 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.033 0 0
1 36 GLN QE 46 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.061 0 0
1 36 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 37 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 37 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.014 0 0
1 38 LEU QB 13 no 50.0 88.2 0.013 0.015 0.002 25 13 no 0.113 0 0
1 38 LEU QD 2 no 100.0 99.9 18.004 18.019 0.015 53 28 no 0.178 0 0
1 39 LYS QB 39 no 100.0 99.8 0.730 0.732 0.001 13 4 no 0.097 0 0
1 39 LYS QD 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 39 LYS QE 35 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.081 0 0
1 39 LYS QG 29 no 70.0 100.0 0.164 0.164 0.000 15 2 no 0.000 0 0
1 40 LEU QB 38 no 100.0 100.0 2.547 2.547 0.000 13 3 no 0.024 0 0
1 40 LEU QD 11 no 100.0 100.0 2.102 2.102 0.000 28 10 no 0.039 0 0
1 41 ARG QB 40 no 95.0 100.0 0.181 0.181 0.000 12 2 no 0.000 0 0
1 41 ARG QD 59 no 0.0 0.0 0.000 0.000 0.000 10 6 no 0.040 0 0
1 41 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.009 0 0
1 42 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LEU QB 16 no 90.0 100.0 0.128 0.128 0.000 24 17 no 0.000 0 0
1 43 LEU QD 3 no 100.0 99.6 3.823 3.837 0.014 53 31 no 0.178 0 0
1 44 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 PRO QD 28 no 75.0 99.9 0.069 0.069 0.000 16 9 no 0.036 0 0
1 45 VAL QG 6 no 100.0 100.0 12.261 12.262 0.001 43 17 no 0.081 0 0
1 46 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 47 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 49 LYS QB 15 no 100.0 100.0 0.353 0.353 0.000 24 12 no 0.040 0 0
1 49 LYS QD 63 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 49 LYS QE 36 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.029 0 0
1 49 LYS QG 56 no 100.0 0.0 0.000 0.002 0.002 10 6 no 0.109 0 0
1 51 GLU QB 22 no 50.0 100.0 0.006 0.006 0.000 18 7 no 0.000 0 0
1 51 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 52 LEU QB 10 no 85.0 100.0 0.151 0.151 0.000 29 18 no 0.000 0 0
1 52 LEU QD 1 no 100.0 100.0 9.223 9.223 0.000 74 35 no 0.057 0 0
1 53 ILE QG 18 no 45.0 99.7 0.029 0.029 0.000 21 10 no 0.029 0 0
1 54 GLU QB 75 no 95.0 100.0 0.604 0.604 0.000 6 0 no 0.000 0 0
1 54 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.021 0 0
1 55 ARG QB 47 no 90.0 100.0 0.077 0.077 0.000 11 2 no 0.000 0 0
1 55 ARG QD 23 no 100.0 0.0 0.000 0.000 0.000 18 14 no 0.085 0 0
1 55 ARG QG 27 no 60.0 100.0 0.232 0.232 0.000 16 6 no 0.027 0 0
1 56 LEU QB 45 no 100.0 100.0 0.088 0.088 0.000 12 5 no 0.000 0 0
1 56 LEU QD 5 no 100.0 100.0 10.386 10.388 0.001 49 18 no 0.079 0 0
1 57 ARG QB 37 no 100.0 100.0 0.187 0.187 0.000 13 2 no 0.000 0 0
1 57 ARG QD 44 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.002 0 0
1 57 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.057 0 0
1 59 TYR QB 21 no 75.0 100.0 0.187 0.188 0.000 19 9 no 0.027 0 0
1 60 GLN QB 25 no 85.0 99.9 0.326 0.327 0.000 17 6 no 0.044 0 0
1 60 GLN QE 20 no 45.0 98.4 0.044 0.045 0.001 20 4 no 0.054 0 0
1 60 GLN QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ASP QB 42 no 100.0 100.0 0.702 0.702 0.000 12 3 no 0.000 0 0
1 62 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.017 0 0
1 62 GLN QE 80 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.044 0 0
1 62 GLN QG 24 no 100.0 99.9 0.700 0.701 0.001 17 1 no 0.076 0 0
1 63 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 64 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 67 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.029 0 0
1 70 PRO QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LYS QE 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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