NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
376007 |
1fad   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1fad
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 51
_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 21
_Stereo_assign_list.Total_e_low_states 0.738
_Stereo_assign_list.Total_e_high_states 24.527
_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 7 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 VAL QG 14 no 100.0 100.0 0.016 0.016 0.000 9 0 no 0.443 0 0
1 17 PHE QB 30 no 4.8 57.5 0.003 0.006 0.003 5 1 no 0.119 0 0
1 18 ASP QB 34 no 100.0 100.0 0.016 0.016 0.000 4 0 no 0.000 0 0
1 20 VAL QG 1 no 100.0 96.9 1.700 1.754 0.054 26 9 no 0.436 0 0
1 21 CYS QB 22 no 100.0 87.7 1.872 2.134 0.262 6 0 no 0.494 0 0
1 22 ASP QB 29 no 100.0 94.4 1.370 1.451 0.082 5 0 no 0.430 0 0
1 23 ASN QB 21 no 100.0 100.0 0.079 0.079 0.000 6 0 no 0.425 0 0
1 24 VAL QG 4 no 90.5 23.8 0.001 0.003 0.002 18 4 no 0.124 0 0
1 27 ASP QB 28 no 100.0 91.5 0.056 0.062 0.005 5 0 no 0.318 0 0
1 28 TRP QB 35 no 100.0 100.0 0.007 0.007 0.000 4 1 no 0.000 0 0
1 30 ARG QD 39 no 95.2 99.6 1.072 1.076 0.004 3 0 no 0.165 0 0
1 31 LEU QB 15 no 100.0 97.4 0.129 0.132 0.003 9 3 no 0.132 0 0
1 31 LEU QD 13 no 90.5 100.0 0.139 0.139 0.000 11 5 no 0.000 0 0
1 33 ARG QB 20 no 100.0 99.9 2.453 2.454 0.001 6 0 no 0.079 0 0
1 34 GLU QB 27 no 100.0 100.0 0.009 0.009 0.000 5 0 no 0.000 0 0
1 37 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 49 TYR QB 19 no 9.5 54.5 0.040 0.074 0.034 6 0 no 0.234 0 0
1 50 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ARG QB 26 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 53 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 55 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 VAL QG 12 no 100.0 99.4 2.486 2.502 0.016 11 2 no 0.272 0 0
1 58 ARG QB 33 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.056 0 0
1 59 GLU QB 38 no 4.8 100.0 0.003 0.003 0.000 3 0 no 0.000 0 0
1 61 LEU QB 24 no 81.0 100.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 61 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 12 7 no 0.000 0 0
1 63 VAL QG 9 no 100.0 98.3 0.906 0.922 0.016 12 1 no 0.238 0 0
1 64 TRP QB 44 no 100.0 100.0 0.223 0.223 0.000 2 0 no 0.000 0 0
1 71 ASN QD 43 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.113 0 0
1 73 SER QB 32 no 100.0 99.2 0.014 0.014 0.000 4 0 no 0.165 0 0
1 74 VAL QG 8 no 100.0 99.9 1.007 1.007 0.001 12 1 no 0.061 0 0
1 77 LEU QB 16 no 100.0 97.2 0.221 0.227 0.006 8 3 no 0.162 0 0
1 77 LEU QD 3 no 100.0 99.1 3.881 3.915 0.034 23 14 no 0.266 0 0
1 78 VAL QG 7 no 100.0 100.0 0.003 0.003 0.000 14 2 no 0.102 0 0
1 79 LYS QB 37 no 90.5 100.0 0.030 0.030 0.000 3 0 no 0.000 0 0
1 81 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 86 LEU QB 18 no 61.9 3.8 0.002 0.041 0.039 7 2 no 0.302 0 0
1 86 LEU QD 5 no 100.0 88.1 0.385 0.437 0.052 18 9 no 0.345 0 0
1 87 ASN QB 36 no 100.0 100.0 0.007 0.007 0.000 3 0 no 0.120 0 0
1 89 VAL QG 17 no 100.0 100.0 0.035 0.035 0.000 7 0 no 0.241 0 0
1 91 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 92 LEU QB 10 no 100.0 0.0 0.000 0.043 0.043 12 6 no 0.283 0 0
1 92 LEU QD 6 no 100.0 81.5 0.302 0.370 0.069 15 5 no 0.431 0 0
1 93 VAL QG 2 no 100.0 99.8 4.699 4.708 0.009 24 5 no 0.164 0 0
1 94 GLU QB 31 no 100.0 100.0 0.025 0.025 0.000 4 0 no 0.209 0 0
1 98 GLU QB 25 no 100.0 99.8 0.306 0.307 0.001 5 0 no 0.082 0 0
1 99 SER QB 41 no 100.0 100.0 0.291 0.291 0.000 2 0 no 0.036 0 0
stop_
save_
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