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 |
|
|
611955 |
2nb0   |
25957 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nb0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 31.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 9.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 10.492
_Stereo_assign_list.Total_e_high_states 44.724
_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 TYR QB 10 no 100.0 97.9 2.244 2.292 0.048 10 0 no 0.505 0 3
1 5 GLY QA 24 yes 100.0 100.0 0.268 0.268 0.000 7 2 no 0.000 0 0
1 6 LYS QG 39 no 70.0 82.6 1.107 1.340 0.233 3 0 no 0.798 0 9
1 7 CYS QB 17 no 100.0 100.0 0.955 0.955 0.000 9 2 no 0.000 0 0
1 9 LYS QB 42 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.141 0 0
1 10 SER QB 25 no 55.0 5.1 0.066 1.285 1.219 7 3 no 0.876 0 8
1 11 LYS QB 15 yes 100.0 64.9 2.341 3.608 1.267 10 6 yes 1.499 13 20
1 12 ASN QB 26 no 100.0 100.0 0.000 0.000 0.000 7 4 no 0.037 0 0
1 12 ASN QD 3 yes 100.0 58.5 2.322 3.970 1.648 16 5 no 0.273 0 0
1 13 GLU QG 8 no 60.0 10.6 0.072 0.678 0.606 11 3 no 0.694 0 6
1 14 CYS QB 19 yes 100.0 100.0 0.504 0.504 0.000 8 0 no 0.000 0 0
1 15 LYS QG 14 no 40.0 23.2 0.231 0.997 0.765 10 3 yes 1.794 8 9
1 16 TYR QB 23 no 90.0 84.2 0.074 0.088 0.014 7 2 no 0.308 0 0
1 17 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ASN QB 12 no 100.0 100.0 0.664 0.664 0.000 10 2 no 0.009 0 0
1 18 ASN QD 5 yes 80.0 76.3 0.500 0.656 0.156 14 2 no 0.909 0 4
1 21 GLY QA 30 no 30.0 100.0 0.027 0.027 0.000 5 0 no 0.002 0 0
1 23 ASP QB 18 no 40.0 1.9 0.022 1.124 1.102 9 3 no 0.656 0 2
1 27 LYS QB 35 no 75.0 71.8 0.048 0.067 0.019 4 0 no 0.297 0 0
1 27 LYS QG 41 no 30.0 99.8 0.057 0.057 0.000 2 0 no 0.032 0 0
1 28 CYS QB 28 yes 95.0 99.7 1.813 1.819 0.005 6 2 no 0.273 0 0
1 31 PHE QB 13 no 100.0 96.7 2.498 2.582 0.085 10 3 no 0.386 0 0
1 33 ASN QB 22 yes 100.0 13.6 0.123 0.908 0.785 7 2 no 0.211 0 0
1 33 ASN QD 38 no 100.0 55.4 0.786 1.420 0.634 4 2 yes 1.179 7 10
1 34 LYS QB 21 no 100.0 100.0 0.074 0.074 0.000 8 3 no 0.386 0 0
1 35 LYS QB 27 no 100.0 100.0 0.656 0.656 0.000 6 0 no 0.000 0 0
1 36 CYS QB 7 yes 100.0 99.3 0.725 0.730 0.005 11 1 no 0.116 0 0
1 38 LYS QB 20 yes 100.0 98.7 0.388 0.394 0.005 8 3 no 0.131 0 0
1 40 ASN QB 33 no 70.0 35.2 0.066 0.187 0.121 5 2 no 0.526 0 1
1 40 ASN QD 32 no 100.0 96.5 1.791 1.856 0.065 5 2 no 0.259 0 0
1 41 ASN QB 1 no 100.0 98.9 3.826 3.869 0.043 20 4 no 0.335 0 0
1 41 ASN QD 6 no 100.0 83.5 2.158 2.586 0.427 13 7 no 0.229 0 0
1 43 CYS QB 11 no 100.0 98.5 1.674 1.699 0.025 10 2 no 0.233 0 0
1 46 ASP QB 2 yes 75.0 53.3 0.229 0.430 0.201 18 0 no 0.764 0 1
1 48 TYR QB 29 no 95.0 58.0 0.001 0.002 0.001 5 0 no 0.066 0 0
1 49 ASN QB 16 no 70.0 56.7 0.345 0.608 0.263 9 2 yes 1.470 2 5
1 49 ASN QD 37 no 55.0 100.0 0.169 0.169 0.000 4 2 no 0.000 0 0
1 50 ASN QB 40 no 75.0 65.9 1.221 1.854 0.633 3 2 no 0.708 0 5
1 50 ASN QD 31 yes 100.0 98.2 1.006 1.025 0.019 5 2 no 0.211 0 0
1 53 ASP QB 34 no 65.0 93.4 1.257 1.346 0.089 4 0 no 0.702 0 2
1 54 CYS QB 9 yes 100.0 100.0 1.207 1.207 0.000 10 0 no 0.047 0 0
1 55 ASP QB 4 yes 100.0 98.9 0.711 0.719 0.008 15 4 no 0.142 0 0
stop_
save_
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