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 |
|
|
639687 |
6k2k   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6k2k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_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 0.038
_Stereo_assign_list.Total_e_high_states 173.266
_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 3 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 LYS QB 64 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0
1 4 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 CYS QB 17 no 100.0 100.0 0.440 0.440 0.000 17 0 no 0.012 0 0
1 8 VAL QG 2 no 100.0 100.0 22.266 22.268 0.002 29 12 no 0.054 0 0
1 10 CYS QB 39 no 100.0 100.0 1.743 1.743 0.000 9 2 no 0.033 0 0
1 11 LEU QB 41 no 100.0 100.0 0.394 0.394 0.000 9 4 no 0.000 0 0
1 11 LEU QD 7 no 100.0 100.0 4.153 4.154 0.000 20 5 no 0.030 0 0
1 12 SER QB 50 no 100.0 99.9 0.095 0.095 0.000 5 1 no 0.033 0 0
1 14 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 15 LYS QD 63 no 70.0 99.1 0.027 0.028 0.000 2 0 no 0.052 0 0
1 15 LYS QG 46 no 100.0 97.5 0.027 0.028 0.001 6 0 no 0.045 0 0
1 16 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 CYS QB 58 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.019 0 0
1 19 PHE QB 4 no 100.0 100.0 5.655 5.656 0.001 22 5 no 0.043 0 0
1 20 LEU QB 12 no 100.0 100.0 7.161 7.163 0.002 19 7 no 0.055 0 0
1 20 LEU QD 16 no 100.0 100.0 23.484 23.485 0.001 18 9 no 0.037 0 0
1 21 GLU QB 37 no 100.0 99.9 3.932 3.935 0.003 10 4 no 0.071 0 0
1 21 GLU QG 22 no 100.0 100.0 1.187 1.188 0.000 15 4 no 0.040 0 0
1 22 CYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLY QA 43 no 100.0 100.0 0.700 0.700 0.000 7 1 no 0.000 0 0
1 24 HIS QB 9 no 100.0 100.0 2.939 2.939 0.001 20 6 no 0.039 0 0
1 25 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 26 CYS QB 26 no 100.0 100.0 0.339 0.339 0.000 13 7 no 0.022 0 0
1 27 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 30 GLU QB 31 no 100.0 99.9 1.054 1.055 0.001 12 3 no 0.066 0 0
1 30 GLU QG 29 no 100.0 99.8 0.986 0.988 0.002 12 1 no 0.066 0 0
1 31 CYS QB 13 no 100.0 99.9 2.033 2.035 0.001 18 4 no 0.062 0 0
1 35 LEU QB 23 no 100.0 100.0 4.179 4.181 0.002 14 9 no 0.053 0 0
1 36 PRO QD 24 no 100.0 100.0 2.233 2.234 0.001 13 6 no 0.052 0 0
1 36 PRO QG 61 no 100.0 100.0 0.460 0.460 0.000 2 0 no 0.031 0 0
1 37 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 37 GLU QG 11 no 100.0 100.0 6.594 6.595 0.001 20 12 no 0.041 0 0
1 38 PRO QB 34 no 100.0 100.0 5.942 5.944 0.002 11 2 no 0.062 0 0
1 38 PRO QD 60 no 100.0 98.4 0.003 0.003 0.000 2 0 no 0.023 0 0
1 39 LYS QB 6 no 100.0 100.0 1.583 1.583 0.000 20 5 no 0.041 0 0
1 39 LYS QD 14 no 100.0 100.0 2.959 2.960 0.001 18 5 no 0.045 0 0
1 39 LYS QE 15 no 100.0 99.9 1.668 1.670 0.002 18 7 no 0.053 0 0
1 39 LYS QG 44 no 100.0 100.0 1.060 1.060 0.000 7 4 no 0.013 0 0
1 40 LYS QB 8 no 100.0 100.0 6.989 6.989 0.000 20 6 no 0.052 0 0
1 40 LYS QD 42 no 100.0 100.0 0.267 0.267 0.000 7 0 no 0.000 0 0
1 40 LYS QE 47 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 40 LYS QG 30 no 100.0 100.0 3.636 3.636 0.000 12 3 no 0.012 0 0
1 41 CYS QB 3 no 100.0 99.9 3.525 3.527 0.002 26 8 no 0.053 0 0
1 42 PRO QB 32 no 100.0 100.0 2.785 2.786 0.001 12 7 no 0.054 0 0
1 42 PRO QD 19 no 100.0 99.9 2.236 2.238 0.001 16 6 no 0.047 0 0
1 42 PRO QG 38 no 100.0 100.0 3.786 3.786 0.000 9 2 no 0.022 0 0
1 43 ILE QG 10 no 100.0 100.0 4.500 4.501 0.001 20 11 no 0.039 0 0
1 44 CYS QB 28 no 100.0 100.0 2.166 2.166 0.000 12 0 no 0.031 0 0
1 45 ARG QB 33 no 100.0 100.0 2.740 2.740 0.000 12 9 no 0.052 0 0
1 45 ARG QD 25 no 100.0 100.0 2.063 2.063 0.000 13 7 no 0.056 0 0
1 46 GLN QB 21 no 100.0 100.0 4.405 4.406 0.001 15 4 no 0.037 0 0
1 46 GLN QE 40 no 100.0 100.0 2.124 2.125 0.001 9 3 no 0.075 0 0
1 48 ILE QG 5 no 100.0 100.0 5.423 5.423 0.000 21 7 no 0.030 0 0
1 50 ARG QB 18 no 100.0 99.9 0.360 0.361 0.000 17 7 no 0.046 0 0
1 50 ARG QD 48 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.036 0 0
1 50 ARG QG 49 no 100.0 100.0 1.256 1.256 0.000 5 1 no 0.025 0 0
1 51 VAL QG 1 no 100.0 100.0 14.007 14.008 0.001 30 6 no 0.054 0 0
1 52 ILE QG 20 no 100.0 100.0 1.049 1.049 0.001 15 1 no 0.039 0 0
1 53 PRO QB 35 no 100.0 100.0 3.957 3.958 0.001 10 1 no 0.078 0 0
1 53 PRO QG 56 no 100.0 100.0 0.656 0.656 0.000 4 2 no 0.007 0 0
1 54 LEU QD 27 no 10.0 89.5 0.001 0.001 0.000 12 0 no 0.039 0 0
1 55 TYR QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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