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 |
|
|
423727 |
2fft   |
6926 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2fft
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 100
_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 0.016
_Stereo_assign_list.Total_e_high_states 25.752
_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 SER QB 63 no 30.0 100.0 0.012 0.012 0.000 3 0 no 0.000 0 0
1 4 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 5 GLY QA 61 no 40.0 100.0 0.050 0.050 0.000 3 0 no 0.000 0 0
1 8 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 LYS QB 59 no 75.0 99.9 0.347 0.347 0.000 3 0 no 0.099 0 0
1 11 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 11 GLN QE 48 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 11 GLN QG 41 no 35.0 100.0 0.278 0.278 0.000 6 3 no 0.000 0 0
1 12 GLU QB 52 no 55.0 100.0 0.134 0.134 0.000 4 0 no 0.012 0 0
1 13 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QD 79 no 45.0 100.0 0.258 0.258 0.000 2 0 no 0.000 0 0
1 13 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 SER QB 5 no 45.0 100.0 0.144 0.144 0.000 15 5 no 0.000 0 0
1 15 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 16 VAL QG 1 no 100.0 100.0 3.701 3.701 0.000 19 5 no 0.000 0 0
1 17 ASP QB 20 no 45.0 100.0 0.144 0.144 0.000 9 3 no 0.000 0 0
1 18 TRP QB 9 no 5.0 100.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 19 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 19 LEU QD 17 no 100.0 100.0 0.575 0.575 0.000 10 1 no 0.015 0 0
1 20 LEU QB 4 no 100.0 100.0 0.420 0.420 0.000 15 5 no 0.001 0 0
1 20 LEU QD 15 no 35.0 84.1 0.010 0.012 0.002 11 2 no 0.116 0 0
1 21 GLY QA 67 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.022 0 0
1 22 LYS QB 13 no 100.0 0.0 0.000 0.000 0.000 12 7 no 0.000 0 0
1 22 LYS QD 12 no 100.0 100.0 1.986 1.986 0.000 12 6 no 0.026 0 0
1 22 LYS QE 8 no 50.0 100.0 0.058 0.058 0.000 13 7 no 0.017 0 0
1 22 LYS QG 2 no 30.0 99.6 0.248 0.249 0.001 18 9 no 0.132 0 0
1 23 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 25 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 LYS QD 78 no 85.0 100.0 0.586 0.586 0.000 2 0 no 0.014 0 0
1 25 LYS QE 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 25 LYS QG 76 no 25.0 99.8 0.086 0.086 0.000 2 0 no 0.051 0 0
1 26 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 GLU QG 95 no 25.0 100.0 0.013 0.013 0.000 1 0 no 0.000 0 0
1 27 ASP QB 51 no 85.0 100.0 0.147 0.147 0.000 4 0 no 0.000 0 0
1 28 GLN QB 44 no 40.0 100.0 0.157 0.158 0.000 5 1 no 0.013 0 0
1 28 GLN QE 55 no 100.0 100.0 0.000 0.000 0.000 4 3 no 0.019 0 0
1 28 GLN QG 31 no 65.0 99.9 0.352 0.352 0.000 7 2 no 0.046 0 0
1 29 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 TYR QB 35 no 10.0 98.9 0.003 0.003 0.000 6 0 no 0.025 0 0
1 31 GLU QB 42 no 70.0 99.4 0.129 0.129 0.001 5 0 no 0.085 0 0
1 31 GLU QG 58 no 70.0 100.0 0.848 0.848 0.000 3 0 no 0.038 0 0
1 33 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 34 PRO QB 26 no 100.0 99.9 0.669 0.669 0.000 8 4 no 0.097 0 0
1 34 PRO QD 6 no 5.0 27.2 0.000 0.000 0.000 15 9 no 0.037 0 0
1 34 PRO QG 40 no 95.0 98.2 0.095 0.097 0.002 6 3 no 0.188 0 0
1 35 ILE QG 14 no 50.0 100.0 0.218 0.218 0.000 11 0 no 0.040 0 0
1 36 LEU QB 23 no 30.0 100.0 0.123 0.123 0.000 8 1 no 0.000 0 0
1 36 LEU QD 46 no 95.0 100.0 2.262 2.262 0.000 5 2 no 0.000 0 0
1 37 ARG QB 19 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 37 ARG QD 33 no 40.0 100.0 0.263 0.263 0.000 7 3 no 0.000 0 0
1 37 ARG QG 38 no 15.0 100.0 0.034 0.034 0.000 6 2 no 0.000 0 0
1 38 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 GLY QA 45 no 50.0 100.0 0.451 0.451 0.000 5 2 no 0.000 0 0
1 40 ASP QB 36 no 90.0 100.0 0.848 0.848 0.000 6 1 no 0.001 0 0
1 41 VAL QG 34 no 15.0 100.0 0.244 0.244 0.000 6 0 no 0.002 0 0
1 42 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 LYS QG 75 no 35.0 100.0 0.026 0.026 0.000 2 0 no 0.000 0 0
1 43 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 44 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 50 LYS QB 73 no 55.0 100.0 0.295 0.295 0.000 2 0 no 0.000 0 0
1 51 LYS QB 72 no 10.0 100.0 0.045 0.045 0.000 2 0 no 0.001 0 0
1 52 GLY QA 89 no 50.0 100.0 0.080 0.080 0.000 1 0 no 0.000 0 0
1 53 GLY QA 71 no 20.0 100.0 0.007 0.007 0.000 2 0 no 0.000 0 0
1 56 SER QB 88 no 25.0 100.0 0.080 0.080 0.000 1 0 no 0.000 0 0
1 58 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 58 LYS QD 54 no 40.0 99.9 0.149 0.149 0.000 4 1 no 0.040 0 0
1 58 LYS QE 47 no 90.0 100.0 0.480 0.480 0.000 5 3 no 0.020 0 0
1 58 LYS QG 65 no 20.0 100.0 0.023 0.023 0.000 3 1 no 0.000 0 0
1 59 LYS QB 53 no 30.0 100.0 0.121 0.121 0.000 4 1 no 0.024 0 0
1 59 LYS QD 100 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 59 LYS QE 81 no 85.0 100.0 0.826 0.826 0.000 2 1 no 0.001 0 0
1 59 LYS QG 25 no 80.0 99.9 0.879 0.880 0.001 8 3 no 0.137 0 0
1 60 GLY QA 56 no 95.0 100.0 0.863 0.863 0.000 3 0 no 0.003 0 0
1 62 VAL QG 30 no 100.0 100.0 1.873 1.873 0.000 7 1 no 0.000 0 0
1 63 SER QB 29 no 70.0 100.0 0.276 0.276 0.000 7 1 no 0.000 0 0
1 64 ILE QG 28 no 45.0 100.0 0.103 0.103 0.000 7 1 no 0.000 0 0
1 65 PRO QB 32 no 5.0 58.0 0.002 0.003 0.001 7 3 no 0.138 0 0
1 65 PRO QD 7 no 80.0 100.0 0.047 0.047 0.000 14 6 no 0.000 0 0
1 65 PRO QG 37 no 50.0 99.7 0.482 0.484 0.002 6 2 no 0.182 0 0
1 66 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LYS QB 87 no 25.0 100.0 0.166 0.166 0.000 1 0 no 0.002 0 0
1 69 LYS QD 86 no 45.0 100.0 0.167 0.167 0.000 1 0 no 0.008 0 0
1 69 LYS QG 69 no 15.0 97.5 0.018 0.018 0.000 2 0 no 0.096 0 0
1 70 ASN QB 24 no 90.0 99.6 0.248 0.249 0.001 8 2 no 0.142 0 0
1 70 ASN QD 99 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 71 GLY QA 64 no 30.0 99.9 0.040 0.040 0.000 3 1 no 0.022 0 0
1 72 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 GLY QA 39 no 40.0 98.2 0.069 0.071 0.001 6 3 no 0.048 0 0
1 75 VAL QG 3 no 55.0 99.8 0.530 0.532 0.001 15 3 no 0.048 0 0
1 76 PHE QB 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 77 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 LEU QB 11 no 65.0 100.0 0.419 0.419 0.000 12 3 no 0.000 0 0
1 79 LEU QD 10 no 95.0 100.0 1.376 1.376 0.000 12 3 no 0.005 0 0
1 80 PHE QB 21 no 40.0 100.0 0.153 0.153 0.000 8 0 no 0.008 0 0
1 83 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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