NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
372688 |
1dec   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1dec
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 51
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 5.9
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 7.8
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 9.668
_Stereo_assign_list.Total_e_high_states 193.632
_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 2 PRO QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 2 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 ARG QB 40 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.224 0 0
1 4 LEU QB 13 no 100.0 97.5 0.984 1.009 0.025 9 0 no 0.171 0 0
1 4 LEU QD 1 no 100.0 100.0 2.701 2.701 0.000 18 4 no 0.000 0 0
1 5 PRO QB 34 no 100.0 99.9 4.291 4.294 0.003 5 2 no 0.118 0 0
1 6 GLN QB 48 no 92.0 82.1 0.070 0.086 0.015 3 0 no 0.356 0 0
1 6 GLN QE 6 no 100.0 99.8 1.166 1.169 0.003 12 0 no 0.095 0 0
1 7 CYS QB 3 no 100.0 98.8 2.103 2.128 0.025 13 3 no 0.176 0 0
1 8 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 8 GLN QE 39 no 100.0 99.8 1.033 1.035 0.003 4 0 no 0.052 0 0
1 9 GLY QA 31 no 100.0 100.0 0.127 0.127 0.000 5 1 no 0.000 0 0
1 10 ASP QB 38 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.276 0 0
1 11 ASP QB 19 no 100.0 98.5 0.889 0.902 0.013 8 0 no 0.138 0 0
1 12 GLN QB 37 no 100.0 100.0 0.372 0.372 0.000 4 0 no 0.000 0 0
1 12 GLN QE 30 no 100.0 99.8 1.052 1.054 0.002 6 4 no 0.051 0 0
1 12 GLN QG 29 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.162 0 0
1 13 GLU QB 26 no 76.0 87.6 0.225 0.257 0.032 6 0 no 0.305 0 0
1 14 LYS QB 46 no 100.0 100.0 0.815 0.815 0.000 3 0 no 0.000 0 0
1 15 CYS QB 7 no 100.0 99.0 2.205 2.227 0.022 12 3 no 0.176 0 0
1 17 CYS QB 14 no 100.0 99.9 0.733 0.734 0.000 9 1 no 0.049 0 0
1 18 ASN QB 12 no 100.0 98.3 1.185 1.206 0.021 10 3 no 0.338 0 0
1 18 ASN QD 2 yes 100.0 92.7 1.746 1.883 0.137 15 11 no 0.781 0 4
1 19 LYS QG 33 no 60.0 90.0 1.974 2.192 0.219 5 2 no 0.781 0 8
1 20 ASP QB 25 no 100.0 97.6 0.888 0.910 0.022 6 0 no 0.427 0 0
1 21 GLU QB 27 no 88.0 81.6 0.206 0.253 0.047 6 2 no 0.439 0 0
1 21 GLU QG 45 no 92.0 36.4 0.000 0.000 0.000 4 2 no 0.058 0 0
1 22 CYS QB 16 no 100.0 99.6 3.095 3.107 0.012 9 2 no 0.100 0 0
1 23 PRO QB 32 no 100.0 100.0 1.196 1.196 0.000 5 2 no 0.064 0 0
1 23 PRO QD 44 no 100.0 98.3 3.193 3.248 0.055 4 2 no 0.000 0 0
1 24 PRO QD 15 yes 100.0 99.7 2.407 2.414 0.008 9 2 no 0.164 0 0
1 24 PRO QG 51 yes 100.0 100.0 1.119 1.120 0.000 1 0 no 0.061 0 0
1 25 GLY QA 23 no 100.0 100.0 0.351 0.351 0.000 7 0 no 0.000 0 0
1 26 GLN QB 9 no 64.0 72.2 0.586 0.812 0.226 11 6 yes 1.046 1 4
1 26 GLN QE 18 no 100.0 90.4 1.627 1.799 0.172 9 6 no 0.050 0 0
1 26 GLN QG 49 no 44.0 87.9 0.046 0.052 0.006 3 2 no 0.188 0 0
1 27 CYS QB 21 no 100.0 99.9 1.473 1.475 0.002 8 3 no 0.096 0 0
1 28 ARG QB 11 no 100.0 96.5 0.975 1.010 0.035 10 2 no 0.180 0 0
1 29 PHE QD 22 no 100.0 100.0 14.251 14.251 0.000 7 0 no 0.000 0 0
1 29 PHE QE 43 no 100.0 100.0 13.354 13.354 0.000 4 2 no 0.000 0 0
1 30 PRO QB 42 no 100.0 46.6 0.631 1.353 0.722 4 1 no 0.081 0 0
1 30 PRO QD 4 no 80.0 5.6 0.076 1.361 1.284 13 4 yes 3.779 4 4
1 30 PRO QG 28 no 100.0 47.0 0.732 1.558 0.826 6 3 no 0.000 0 0
1 31 ARG QB 36 no 68.0 42.8 0.191 0.445 0.255 4 0 no 0.704 0 15
1 32 GLY QA 24 no 100.0 100.0 0.167 0.167 0.000 6 0 no 0.018 0 0
1 33 ASP QB 35 no 100.0 66.5 0.018 0.027 0.009 4 0 no 0.313 0 0
1 35 ASP QB 10 no 100.0 99.8 3.087 3.094 0.007 11 7 no 0.135 0 0
1 36 PRO QD 17 no 100.0 99.9 3.193 3.196 0.003 9 5 no 0.106 0 0
1 37 TYR QD 8 no 96.0 95.0 40.267 42.376 2.109 11 3 yes 3.262 8 9
1 37 TYR QE 5 no 96.0 94.9 61.582 64.880 3.298 13 7 yes 4.248 9 10
1 38 CYS QB 20 no 100.0 99.8 5.587 5.598 0.012 8 3 no 0.100 0 0
stop_
save_
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