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 |
|
|
482919 |
1tk7   |
6262 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1tk7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 3.4
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 8.6
_Stereo_assign_list.Model_count 7
_Stereo_assign_list.Total_e_low_states 5.313
_Stereo_assign_list.Total_e_high_states 16.768
_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 5 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 MET QB 56 no 28.6 86.9 0.057 0.066 0.009 1 0 no 0.175 0 0
1 8 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 LEU QB 33 no 57.1 36.6 0.083 0.226 0.143 2 0 no 0.700 0 2
1 11 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PRO QB 54 no 100.0 100.0 0.088 0.088 0.000 1 0 no 0.593 0 2
1 14 PRO QD 31 no 85.7 20.0 0.027 0.137 0.109 2 0 no 0.908 0 1
1 15 ASP QB 53 no 57.1 89.6 0.137 0.152 0.016 1 0 no 0.285 0 0
1 16 GLY QA 13 no 14.3 57.6 0.013 0.022 0.010 3 0 no 0.258 0 0
1 19 LYS QG 30 no 28.6 2.0 0.005 0.245 0.240 2 0 yes 1.243 1 1
1 20 LYS QB 29 no 100.0 99.5 0.163 0.164 0.001 2 0 no 0.077 0 0
1 21 ILE QG 12 no 57.1 99.6 0.244 0.245 0.001 3 0 yes 1.044 1 2
1 22 GLN QB 52 no 14.3 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 22 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 24 ASP QB 28 no 28.6 10.9 0.003 0.028 0.025 2 0 no 0.287 0 0
1 25 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 ARG QB 14 no 85.7 97.2 0.700 0.720 0.020 3 2 no 0.375 0 0
1 29 PHE QB 50 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.159 0 0
1 29 PHE QE 49 no 71.4 98.9 0.550 0.556 0.006 1 0 no 0.203 0 0
1 31 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 HIS QB 26 no 71.4 60.3 0.122 0.202 0.080 2 0 no 0.533 0 2
1 35 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 TRP QB 25 no 71.4 93.5 0.018 0.019 0.001 2 0 no 0.235 0 0
1 41 ASP QB 24 no 71.4 53.1 0.057 0.107 0.050 2 0 no 0.580 0 2
1 42 PRO QB 23 no 42.9 100.0 0.409 0.409 0.000 2 0 no 0.026 0 0
1 42 PRO QD 22 no 100.0 47.8 2.372 4.957 2.585 2 0 yes 2.987 2 2
1 42 PRO QG 21 no 28.6 61.4 0.145 0.236 0.091 2 0 no 0.604 0 1
1 43 ARG QB 11 no 28.6 98.6 0.524 0.531 0.008 3 0 no 0.212 0 0
1 43 ARG QD 20 no 28.6 99.8 0.069 0.069 0.000 2 0 no 0.028 0 0
1 43 ARG QG 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLN QB 47 yes 85.7 70.2 0.170 0.242 0.072 1 0 no 0.709 0 1
1 45 GLN QG 3 no 71.4 71.0 0.213 0.300 0.087 4 1 no 0.712 0 1
1 46 GLY QA 2 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLN QB 46 no 14.3 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 47 GLN QG 45 no 42.9 99.9 0.089 0.089 0.000 1 0 no 0.023 0 0
1 48 GLU QB 44 no 71.4 99.9 0.544 0.545 0.001 1 0 no 0.059 0 0
1 50 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ILE QG 10 no 71.4 40.3 0.814 2.019 1.205 3 0 yes 1.589 4 5
1 53 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 GLU QG 58 no 14.3 91.3 0.154 0.168 0.015 1 1 no 0.319 0 0
1 55 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 LEU QB 41 no 71.4 95.2 0.664 0.698 0.034 1 0 no 0.454 0 0
1 60 GLY QA 9 no 100.0 100.0 0.071 0.071 0.000 3 0 no 0.705 0 1
1 62 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 ILE QG 17 no 14.3 99.9 0.095 0.095 0.000 2 0 no 0.027 0 0
1 65 TYR QB 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLY QA 8 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 70 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 71 ARG QG 15 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.109 0 0
1 72 PHE QB 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 PHE QB 7 no 71.4 99.2 1.169 1.178 0.009 3 0 no 0.176 0 0
1 76 HIS QB 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 77 ASN QD 1 no 71.4 94.3 0.271 0.287 0.016 6 0 no 0.195 0 0
1 79 ARG QD 36 no 42.9 84.5 0.373 0.441 0.068 1 0 no 0.692 0 1
1 84 GLU QG 6 yes 85.7 99.9 0.349 0.349 0.000 3 0 no 0.047 0 0
1 87 ARG QB 5 no 57.1 37.2 0.114 0.306 0.192 3 0 no 0.925 0 2
1 87 ARG QD 4 no 57.1 72.4 0.574 0.793 0.219 3 0 yes 1.131 1 1
1 87 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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