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 |
|
|
447077 |
2koj   |
16515 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2koj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_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 0.344
_Stereo_assign_list.Total_e_high_states 65.003
_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 10 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 12 ARG QD 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ARG QG 9 no 100.0 99.6 1.967 1.975 0.008 16 0 no 0.121 0 0
1 13 LEU QB 46 no 100.0 99.8 0.344 0.345 0.001 5 1 no 0.062 0 0
1 14 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ILE QG 24 no 100.0 99.9 0.980 0.981 0.001 9 0 no 0.051 0 0
1 16 GLN QB 45 no 20.0 100.0 0.006 0.006 0.000 5 0 no 0.000 0 0
1 16 GLN QE 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LEU QB 23 no 100.0 100.0 0.544 0.544 0.000 9 0 no 0.033 0 0
1 18 LYS QB 26 no 70.0 99.9 1.208 1.209 0.001 9 2 no 0.098 0 0
1 18 LYS QG 38 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.150 0 0
1 19 LYS QB 31 no 95.0 72.5 0.009 0.012 0.003 8 1 no 0.098 0 0
1 19 LYS QD 20 no 100.0 99.9 1.317 1.317 0.001 10 3 no 0.070 0 0
1 19 LYS QG 44 no 100.0 100.0 0.835 0.835 0.000 5 0 no 0.023 0 0
1 22 GLU QB 43 no 100.0 0.0 0.000 0.011 0.011 6 4 no 0.303 0 0
1 22 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.031 0 0
1 25 GLY QA 11 no 100.0 74.1 0.272 0.366 0.095 15 4 no 0.494 0 0
1 26 PHE QB 8 no 85.0 100.0 0.208 0.208 0.000 16 0 no 0.010 0 0
1 27 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.029 0 0
1 28 ILE QG 32 no 100.0 98.8 1.006 1.018 0.012 8 2 no 0.126 0 0
1 30 SER QB 16 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.136 0 0
1 31 ARG QD 53 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 32 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PRO QB 60 no 100.0 99.9 1.415 1.416 0.001 3 2 no 0.070 0 0
1 42 TYR QB 47 no 100.0 100.0 0.022 0.022 0.000 5 2 no 0.000 0 0
1 44 LYS QB 13 no 100.0 100.0 0.168 0.168 0.000 13 4 no 0.029 0 0
1 45 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 47 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 GLY QA 6 no 100.0 97.8 1.698 1.736 0.038 19 8 no 0.522 0 1
1 53 ILE QG 15 no 85.0 63.0 0.008 0.012 0.004 12 0 no 0.164 0 0
1 54 GLN QB 36 no 100.0 99.9 2.322 2.323 0.001 6 0 no 0.070 0 0
1 54 GLN QE 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.076 0 0
1 54 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 55 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 57 ARG QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QD 28 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.172 0 0
1 59 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLY QA 40 no 100.0 100.0 0.008 0.008 0.000 6 2 no 0.000 0 0
1 62 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ARG QB 22 no 15.0 21.2 0.001 0.004 0.003 9 0 no 0.079 0 0
1 63 ARG QD 39 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.096 0 0
1 64 LEU QB 27 no 100.0 98.4 1.217 1.237 0.020 8 0 no 0.175 0 0
1 66 GLU QB 7 no 100.0 99.9 0.533 0.534 0.000 16 0 no 0.059 0 0
1 67 VAL QG 2 no 100.0 99.9 12.312 12.329 0.016 26 7 no 0.189 0 0
1 68 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 68 ASN QD 71 no 100.0 0.0 0.000 0.008 0.008 2 2 no 0.189 0 0
1 72 LEU QB 48 no 100.0 100.0 1.414 1.415 0.000 5 3 no 0.088 0 0
1 72 LEU QD 3 no 100.0 99.8 10.220 10.241 0.022 23 2 no 0.213 0 0
1 75 LYS QB 10 no 100.0 99.9 1.029 1.030 0.001 16 8 no 0.075 0 0
1 75 LYS QG 58 no 100.0 99.2 0.068 0.069 0.001 4 1 no 0.070 0 0
1 76 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 78 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 GLU QB 12 no 100.0 100.0 1.530 1.530 0.001 13 3 no 0.070 0 0
1 79 GLU QG 5 no 100.0 99.9 2.146 2.149 0.003 19 7 no 0.113 0 0
1 80 VAL QG 1 no 100.0 99.7 6.764 6.782 0.018 30 9 no 0.184 0 0
1 81 VAL QG 17 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.076 0 0
1 83 LEU QB 14 no 100.0 99.8 5.595 5.604 0.009 12 0 no 0.113 0 0
1 84 LEU QB 19 no 100.0 99.3 1.820 1.833 0.013 10 2 no 0.158 0 0
1 85 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLY QA 35 no 95.0 100.0 0.008 0.008 0.000 7 2 no 0.000 0 0
1 93 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 95 LEU QB 25 no 70.0 100.0 0.295 0.295 0.000 9 2 no 0.000 0 0
1 95 LEU QD 18 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.131 0 0
1 96 LEU QB 21 no 100.0 97.9 0.396 0.404 0.009 9 0 no 0.123 0 0
1 97 VAL QG 4 no 100.0 99.6 4.620 4.637 0.018 21 1 no 0.160 0 0
1 104 PHE QB 59 no 90.0 99.7 0.355 0.356 0.001 3 0 no 0.063 0 0
1 107 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
stop_
save_
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