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 |
|
|
447280 |
2kp7   |
16549 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kp7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_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 0.244
_Stereo_assign_list.Total_e_high_states 35.183
_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 17 LEU QB 54 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.195 0 0
1 17 LEU QD 32 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.178 0 0
1 18 PHE QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 ARG QG 21 no 100.0 99.5 1.063 1.068 0.005 14 0 no 0.322 0 0
1 21 TRP QB 33 no 100.0 99.6 0.489 0.491 0.002 10 1 no 0.144 0 0
1 22 LEU QB 11 no 100.0 98.9 0.015 0.015 0.000 21 11 no 0.056 0 0
1 22 LEU QD 3 no 100.0 99.9 2.856 2.860 0.004 42 15 no 0.101 0 0
1 24 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 TRP QB 37 no 100.0 100.0 1.848 1.849 0.000 9 1 no 0.079 0 0
1 26 ARG QB 29 no 100.0 100.0 2.653 2.653 0.000 11 3 no 0.000 0 0
1 26 ARG QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ASP QB 68 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.134 0 0
1 28 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 HIS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 37 ARG QD 20 no 100.0 0.0 0.000 0.006 0.006 14 0 no 0.214 0 0
1 37 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 38 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 VAL QG 4 no 100.0 100.0 4.119 4.120 0.001 30 2 no 0.105 0 0
1 40 PHE QB 9 no 100.0 99.9 2.955 2.959 0.004 22 7 no 0.226 0 0
1 41 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 42 LYS QE 27 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.097 0 0
1 44 LEU QB 17 no 100.0 100.0 0.420 0.420 0.000 18 10 no 0.000 0 0
1 44 LEU QD 7 no 100.0 100.0 4.770 4.770 0.000 23 10 no 0.000 0 0
1 45 ARG QG 50 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.132 0 0
1 47 LEU QB 10 no 100.0 99.9 0.997 0.998 0.001 22 9 no 0.110 0 0
1 47 LEU QD 15 no 100.0 0.0 0.000 0.001 0.001 18 6 no 0.095 0 0
1 48 GLN QB 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 48 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 49 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.054 0 0
1 51 PRO QD 39 no 100.0 100.0 0.334 0.334 0.000 8 0 no 0.000 0 0
1 52 LEU QB 75 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.105 0 0
1 52 LEU QD 56 no 0.0 0.0 0.000 0.007 0.007 6 4 no 0.219 0 0
1 53 PRO QD 35 no 100.0 0.0 0.000 0.007 0.007 10 4 no 0.219 0 0
1 53 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 54 LEU QD 2 no 100.0 99.9 3.436 3.439 0.003 46 15 no 0.127 0 0
1 55 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.069 0 0
1 55 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLY QA 28 no 100.0 99.8 1.269 1.272 0.003 12 5 no 0.131 0 0
1 58 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 LYS QG 62 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0
1 59 GLU QB 6 no 100.0 99.3 0.480 0.483 0.003 25 5 no 0.156 0 0
1 61 LYS QB 22 no 100.0 94.0 0.230 0.245 0.015 14 2 no 0.224 0 0
1 61 LYS QD 69 no 100.0 0.0 0.000 0.015 0.015 4 2 no 0.224 0 0
1 61 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.022 0 0
1 62 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 63 LEU QB 19 no 100.0 100.0 0.051 0.051 0.000 16 5 no 0.000 0 0
1 63 LEU QD 1 no 100.0 98.3 1.596 1.623 0.027 46 14 no 0.213 0 0
1 64 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 HIS QB 26 no 100.0 100.0 0.923 0.923 0.000 12 4 no 0.000 0 0
1 66 PHE QB 12 no 100.0 98.6 0.952 0.966 0.014 19 6 no 0.307 0 0
1 69 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 69 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LEU QB 16 no 100.0 100.0 0.549 0.549 0.000 18 7 no 0.000 0 0
1 70 LEU QD 5 no 100.0 0.0 0.000 0.050 0.050 28 10 no 0.381 0 0
1 71 CYS QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 MET QB 25 no 100.0 99.9 1.270 1.271 0.001 12 2 no 0.093 0 0
1 73 MET QG 48 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.176 0 0
1 74 LEU QB 13 no 60.0 32.1 0.002 0.006 0.004 19 8 no 0.140 0 0
1 74 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.063 0 0
1 75 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 GLU QB 47 no 95.0 81.4 0.011 0.013 0.002 6 0 no 0.148 0 0
1 76 GLU QG 46 no 100.0 0.0 0.000 0.027 0.027 6 0 no 0.275 0 0
1 77 LYS QB 8 no 100.0 99.7 0.067 0.067 0.000 22 2 no 0.062 0 0
1 77 LYS QD 23 no 100.0 100.0 0.949 0.949 0.000 12 1 no 0.000 0 0
1 77 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 LEU QB 18 no 100.0 99.6 0.637 0.639 0.002 17 3 no 0.115 0 0
1 78 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.052 0 0
1 80 GLN QG 44 no 100.0 0.0 0.000 0.016 0.016 6 0 no 0.202 0 0
1 81 HIS QB 30 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 82 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 82 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 87 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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