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 |
|
|
641209 |
6kow   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6kow
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 76
_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 0.728
_Stereo_assign_list.Total_e_high_states 40.483
_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 4 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 VAL QG 19 no 65.0 100.0 0.154 0.154 0.000 5 1 no 0.000 0 0
1 8 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 LEU QD 18 no 100.0 99.0 0.782 0.790 0.008 5 1 no 0.219 0 0
1 16 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 VAL QG 49 no 40.0 100.0 0.589 0.589 0.000 2 0 no 0.034 0 0
1 18 GLU QB 11 no 100.0 97.8 0.199 0.203 0.004 7 0 no 0.300 0 0
1 19 PRO QB 34 no 100.0 100.0 0.175 0.175 0.000 3 1 no 0.000 0 0
1 19 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 PRO QG 76 no 100.0 100.0 0.178 0.178 0.000 1 1 no 0.000 0 0
1 20 SER QB 29 no 95.0 98.5 0.575 0.584 0.009 3 0 no 0.192 0 0
1 21 ASP QB 5 no 100.0 96.8 1.178 1.217 0.039 14 3 no 0.283 0 0
1 23 ILE QG 10 no 50.0 58.6 0.014 0.024 0.010 7 0 no 0.227 0 0
1 24 GLU QB 48 no 100.0 96.9 0.238 0.245 0.008 2 0 no 0.144 0 0
1 24 GLU QG 47 no 100.0 99.9 1.733 1.736 0.002 2 0 no 0.143 0 0
1 25 ASN QB 4 no 75.0 33.9 0.009 0.026 0.017 14 0 no 0.263 0 0
1 26 VAL QG 1 no 100.0 99.8 9.331 9.354 0.023 17 2 no 0.202 0 0
1 27 LYS QB 16 no 100.0 99.1 0.426 0.430 0.004 5 0 no 0.071 0 0
1 27 LYS QG 70 no 100.0 100.0 0.006 0.006 0.000 1 0 no 0.157 0 0
1 29 LYS QB 17 no 100.0 100.0 0.113 0.113 0.000 5 1 no 0.012 0 0
1 29 LYS QD 46 no 70.0 98.2 0.882 0.899 0.016 2 0 no 0.162 0 0
1 29 LYS QE 69 no 60.0 98.9 0.169 0.171 0.002 1 0 no 0.190 0 0
1 29 LYS QG 45 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.078 0 0
1 30 ILE QG 68 no 15.0 100.0 0.008 0.008 0.000 1 0 no 0.004 0 0
1 31 GLN QB 14 no 100.0 100.0 0.008 0.008 0.000 6 0 no 0.139 0 0
1 31 GLN QG 44 no 100.0 83.6 0.344 0.412 0.067 2 0 no 0.287 0 0
1 32 ASP QB 43 no 65.0 100.0 0.039 0.039 0.000 2 0 no 0.000 0 0
1 33 LYS QB 13 no 100.0 100.0 0.078 0.078 0.000 6 0 no 0.286 0 0
1 33 LYS QD 67 no 70.0 89.6 0.359 0.401 0.042 1 0 no 0.533 0 1
1 33 LYS QG 28 no 70.0 78.3 0.089 0.114 0.025 3 0 no 0.321 0 0
1 34 GLU QB 9 no 100.0 84.7 0.053 0.063 0.010 9 0 no 0.116 0 0
1 34 GLU QG 66 no 35.0 99.6 0.006 0.006 0.000 1 0 no 0.020 0 0
1 35 GLY QA 7 no 100.0 95.9 0.304 0.317 0.013 12 0 no 0.194 0 0
1 36 ILE QG 42 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.087 0 0
1 38 PRO QB 41 no 100.0 100.0 0.010 0.010 0.000 2 0 no 0.107 0 0
1 38 PRO QG 40 no 90.0 47.5 0.049 0.103 0.054 2 0 no 0.242 0 0
1 39 ASP QB 39 no 60.0 96.3 0.005 0.005 0.000 2 0 no 0.030 0 0
1 40 GLN QB 12 no 100.0 97.9 0.916 0.936 0.020 6 0 no 0.170 0 0
1 40 GLN QG 38 no 100.0 99.6 0.513 0.515 0.002 2 0 no 0.083 0 0
1 41 GLN QB 53 no 70.0 74.8 0.060 0.080 0.020 2 1 no 0.359 0 0
1 41 GLN QE 65 no 40.0 100.0 0.701 0.701 0.000 1 0 no 0.028 0 0
1 41 GLN QG 33 no 10.0 91.0 0.035 0.038 0.003 3 1 no 0.184 0 0
1 42 ARG QD 52 no 70.0 80.2 0.017 0.021 0.004 2 1 no 0.223 0 0
1 42 ARG QG 32 no 100.0 99.8 1.302 1.305 0.002 3 1 no 0.135 0 0
1 43 LEU QB 6 no 65.0 97.2 0.063 0.065 0.002 13 4 no 0.072 0 0
1 43 LEU QD 2 no 90.0 93.4 2.093 2.241 0.148 16 4 no 0.782 0 1
1 44 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 PHE QB 8 no 100.0 99.9 0.073 0.073 0.000 11 4 no 0.022 0 0
1 45 PHE QD 56 no 95.0 100.0 0.040 0.040 0.000 2 2 no 0.013 0 0
1 47 GLY QA 23 no 95.0 100.0 0.311 0.311 0.000 4 0 no 0.000 0 0
1 48 LYS QB 31 no 80.0 11.2 0.010 0.090 0.080 3 1 no 0.318 0 0
1 48 LYS QG 37 no 75.0 86.2 0.094 0.109 0.015 2 0 no 0.427 0 0
1 49 GLN QB 22 no 60.0 13.5 0.007 0.051 0.044 4 0 no 0.254 0 0
1 49 GLN QG 27 no 60.0 99.8 0.129 0.130 0.000 3 0 no 0.055 0 0
1 50 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 50 LEU QD 3 no 95.0 100.0 4.044 4.045 0.001 16 10 no 0.140 0 0
1 51 GLU QB 63 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 GLU QG 62 no 35.0 99.2 0.013 0.013 0.000 1 0 no 0.023 0 0
1 56 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 56 LEU QD 15 no 100.0 99.9 4.850 4.855 0.005 6 1 no 0.102 0 0
1 58 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 TYR QB 30 no 20.0 99.4 0.007 0.007 0.000 3 1 no 0.018 0 0
1 59 TYR QD 55 no 95.0 100.0 3.689 3.689 0.000 2 2 no 0.015 0 0
1 59 TYR QE 54 no 45.0 100.0 0.342 0.342 0.000 2 2 no 0.000 0 0
1 60 ASN QB 61 no 50.0 100.0 0.009 0.009 0.000 1 0 no 0.000 0 0
1 61 ILE QG 35 no 35.0 76.6 0.045 0.059 0.014 2 0 no 0.342 0 0
1 63 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 HIS QB 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 LEU QB 51 no 80.0 100.0 0.186 0.186 0.000 2 1 no 0.000 0 0
1 70 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 71 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 71 LEU QD 21 no 90.0 97.1 0.353 0.363 0.011 4 0 no 0.369 0 0
1 72 ARG QB 25 no 100.0 99.9 1.743 1.745 0.002 3 0 no 0.078 0 0
stop_
save_
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