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 |
|
|
449875 |
2pjg   |
7399 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2pjg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.4
_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 0.082
_Stereo_assign_list.Total_e_high_states 18.340
_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 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 4 CYS QB 14 no 65.0 99.6 0.238 0.239 0.001 13 3 no 0.072 0 0
1 6 CYS QB 25 no 30.0 98.8 0.105 0.106 0.001 10 3 no 0.095 0 0
1 7 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 8 SER QB 29 no 65.0 99.9 0.312 0.312 0.000 9 4 no 0.051 0 0
1 9 PRO QB 48 no 60.0 100.0 0.176 0.176 0.000 4 0 no 0.007 0 0
1 10 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ASN QB 37 no 10.0 99.0 0.050 0.051 0.001 6 2 no 0.053 0 0
1 11 ASN QD 4 no 55.0 99.8 0.266 0.266 0.001 22 17 no 0.051 0 0
1 12 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 CYS QB 10 no 75.0 98.7 0.612 0.620 0.008 16 9 no 0.159 0 0
1 14 CYS QB 35 no 55.0 100.0 0.050 0.050 0.000 6 1 no 0.000 0 0
1 15 ASP QB 7 no 100.0 99.8 1.661 1.663 0.002 17 0 no 0.090 0 0
1 19 CYS QB 13 no 100.0 100.0 0.600 0.600 0.000 13 3 no 0.015 0 0
1 20 LYS QB 27 no 100.0 99.9 1.193 1.195 0.001 9 0 no 0.098 0 0
1 21 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LEU QD 1 no 100.0 99.9 0.657 0.657 0.000 28 12 no 0.069 0 0
1 22 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.013 0 0
1 23 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 PRO QD 54 no 100.0 100.0 0.000 0.000 0.000 3 2 no 0.013 0 0
1 24 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 26 GLN QB 11 no 100.0 60.7 0.000 0.000 0.000 15 2 no 0.049 0 0
1 26 GLN QE 50 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 26 GLN QG 28 no 100.0 99.8 0.634 0.635 0.001 9 1 no 0.075 0 0
1 27 CYS QB 2 no 100.0 99.9 1.275 1.276 0.001 23 8 no 0.075 0 0
1 28 GLY QA 3 no 20.0 74.9 0.019 0.026 0.006 23 12 no 0.123 0 0
1 29 GLU QB 19 no 70.0 99.6 1.369 1.374 0.005 12 7 no 0.109 0 0
1 29 GLU QG 41 no 15.0 99.9 0.068 0.068 0.000 5 4 no 0.024 0 0
1 30 GLY QA 22 no 100.0 99.9 0.378 0.379 0.001 11 2 no 0.062 0 0
1 31 LEU QB 16 no 60.0 95.8 0.078 0.082 0.003 13 4 no 0.204 0 0
1 32 CYS QB 36 no 15.0 99.2 0.001 0.002 0.000 6 2 no 0.015 0 0
1 33 CYS QB 9 no 85.0 99.1 0.226 0.228 0.002 16 2 no 0.080 0 0
1 34 GLU QB 32 no 45.0 100.0 0.313 0.313 0.000 7 0 no 0.007 0 0
1 35 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 CYS QB 8 no 65.0 97.8 0.395 0.404 0.009 17 3 no 0.115 0 0
1 37 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 37 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PHE QB 26 no 100.0 99.8 1.850 1.853 0.003 9 0 no 0.084 0 0
1 39 SER QB 15 no 65.0 98.1 0.298 0.304 0.006 13 4 no 0.317 0 0
1 42 GLY QA 18 no 100.0 99.8 1.560 1.563 0.002 12 4 no 0.082 0 0
1 43 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LYS QG 24 no 95.0 99.9 0.129 0.129 0.000 11 6 no 0.035 0 0
1 45 CYS QB 12 no 95.0 69.9 0.019 0.027 0.008 14 4 no 0.335 0 0
1 46 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ARG QD 49 no 70.0 100.0 0.290 0.290 0.000 4 2 no 0.027 0 0
1 47 ILE QG 61 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.106 0 0
1 48 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 PRO QD 45 no 100.0 73.0 0.005 0.007 0.002 4 0 no 0.217 0 0
1 49 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 MET QB 53 no 100.0 0.0 0.000 0.001 0.001 3 2 no 0.081 0 0
1 52 MET QG 55 no 15.0 99.9 0.010 0.010 0.000 3 3 no 0.013 0 0
1 53 PRO QB 57 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.147 0 0
1 53 PRO QD 23 no 15.0 84.9 0.010 0.011 0.002 11 5 no 0.098 0 0
1 54 ASP QB 20 no 100.0 99.7 0.717 0.719 0.002 11 0 no 0.119 0 0
1 55 ASP QB 31 no 20.0 99.5 0.010 0.010 0.000 8 2 no 0.027 0 0
1 56 ARG QB 40 no 100.0 4.3 0.000 0.001 0.001 5 2 no 0.068 0 0
1 56 ARG QD 33 no 85.0 99.8 0.266 0.267 0.001 7 2 no 0.082 0 0
1 57 CYS QB 6 no 100.0 99.8 0.562 0.563 0.001 18 4 no 0.088 0 0
1 59 GLY QA 34 no 90.0 99.6 0.072 0.072 0.000 6 0 no 0.037 0 0
1 60 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 SER QB 30 no 65.0 100.0 0.418 0.418 0.000 8 0 no 0.036 0 0
1 63 ASP QB 21 no 100.0 99.8 1.056 1.059 0.002 11 1 no 0.204 0 0
1 64 CYS QB 5 no 70.0 97.3 0.107 0.110 0.003 20 7 no 0.144 0 0
1 65 PRO QB 44 yes 100.0 100.0 0.115 0.115 0.000 4 0 no 0.002 0 0
1 65 PRO QD 17 no 100.0 19.6 0.000 0.002 0.002 13 7 no 0.114 0 0
1 65 PRO QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 66 ARG QB 42 no 30.0 100.0 0.085 0.085 0.000 4 0 no 0.013 0 0
1 67 TYR QB 70 no 5.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
stop_
save_
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