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 |
|
|
645396 |
6lek   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6lek
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 57
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.8
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 5.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 5.591
_Stereo_assign_list.Total_e_high_states 10.722
_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 9 CYS QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ASN QD 4 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.213 0 0
1 11 SER QB 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 16 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 HIS QB 2 no 100.0 0.0 0.000 0.142 0.142 8 0 no 0.931 0 1
1 19 ASP QB 47 no 90.0 46.5 0.826 1.777 0.951 2 0 yes 1.541 4 9
1 21 ASN QD 1 no 100.0 0.0 0.000 0.303 0.303 8 0 no 0.837 0 6
1 24 ASN QD 11 no 60.0 14.2 0.034 0.237 0.204 3 0 no 0.789 0 4
1 26 SER QB 57 no 90.0 86.9 0.590 0.679 0.089 1 0 no 0.587 0 1
1 28 ASN QD 46 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.400 0 0
1 29 CYS QB 3 no 100.0 0.0 0.000 0.210 0.210 6 0 no 0.641 0 4
1 31 LEU QB 45 no 100.0 0.0 0.000 0.133 0.133 2 0 no 0.603 0 2
1 31 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 PHE QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 PRO QB 42 no 100.0 0.0 0.000 0.040 0.040 2 0 no 0.485 0 0
1 49 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ASN QB 40 no 100.0 0.0 0.000 0.115 0.115 2 0 no 0.576 0 1
1 53 ASN QD 9 no 100.0 0.0 0.000 0.129 0.129 4 0 no 0.709 0 2
1 54 ASN QD 5 yes 90.0 60.4 0.623 1.032 0.408 5 0 no 0.874 0 6
1 60 CYS QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASN QD 38 no 100.0 0.0 0.000 0.112 0.112 2 0 no 0.704 0 3
1 86 CYS QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 HIS QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 HIS QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 GLY QA 32 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.075 0 0
1 105 LYS QB 56 no 60.0 97.9 1.273 1.300 0.027 1 0 no 0.433 0 0
1 105 LYS QG 55 no 70.0 99.7 1.228 1.232 0.004 1 0 no 0.164 0 0
1 108 PRO QG 54 no 10.0 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0
1 115 ASN QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 HIS QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 CYS QB 7 no 100.0 0.0 0.000 0.131 0.131 4 0 no 0.831 0 2
1 133 ASN QD 53 no 70.0 98.1 0.432 0.440 0.008 1 0 no 0.222 0 0
1 134 ASP QB 6 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 137 PRO QG 52 no 80.0 100.0 0.049 0.049 0.000 1 0 no 0.000 0 0
1 140 ARG QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 VAL QG 51 no 70.0 93.9 0.028 0.030 0.002 1 0 no 0.097 0 0
1 146 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 CYS QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 150 CYS QB 23 no 100.0 0.0 0.000 1.976 1.976 2 0 yes 1.917 7 10
1 151 LYS QB 22 no 100.0 0.0 0.000 0.456 0.456 2 0 yes 1.128 1 5
1 160 PRO QG 50 no 70.0 100.0 0.042 0.042 0.000 1 0 no 0.000 0 0
1 165 TYR QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 166 GLU QB 20 no 100.0 0.0 0.000 0.109 0.109 2 0 no 0.717 0 1
1 167 GLU QB 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 170 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 172 LYS QB 17 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.188 0 0
1 174 ASP QB 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 175 CYS QB 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 179 HIS QB 14 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 183 PRO QB 13 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.125 0 0
1 185 GLU QG 12 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.062 0 0
stop_
save_
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