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 |
|
|
521057 |
2ljf   |
17932 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ljf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_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 15
_Stereo_assign_list.Total_e_low_states 0.509
_Stereo_assign_list.Total_e_high_states 23.307
_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 21 LYS QB 48 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.152 0 0
1 22 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 23 LEU QD 15 no 6.7 6.3 0.000 0.000 0.000 8 0 no 0.049 0 0
1 26 ILE QG 24 no 100.0 97.9 1.194 1.219 0.025 5 0 no 0.217 0 0
1 27 HIS QB 14 no 73.3 95.1 0.201 0.211 0.010 8 0 no 0.175 0 0
1 28 ASP QB 22 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.104 0 0
1 29 ARG QB 33 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.194 0 0
1 29 ARG QG 46 no 60.0 94.4 0.201 0.213 0.012 2 0 no 0.227 0 0
1 30 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 31 GLU QB 18 no 100.0 0.0 0.000 0.019 0.019 7 0 no 0.176 0 0
1 31 GLU QG 13 no 73.3 98.9 0.195 0.197 0.002 8 0 no 0.114 0 0
1 32 PHE QB 3 no 100.0 99.7 3.740 3.751 0.011 16 0 no 0.140 0 0
1 34 LYS QB 31 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.102 0 0
1 34 LYS QD 45 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.155 0 0
1 35 PHE QB 4 no 100.0 89.0 0.230 0.258 0.028 12 0 no 0.159 0 0
1 36 GLU QB 30 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.155 0 0
1 36 GLU QG 36 no 100.0 97.8 0.145 0.148 0.003 3 0 no 0.106 0 0
1 37 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 38 GLU QB 28 no 100.0 0.0 0.000 0.047 0.047 4 0 no 0.250 0 0
1 39 ARG QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 39 ARG QD 44 no 100.0 0.0 0.000 0.030 0.030 2 0 no 0.285 0 0
1 39 ARG QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 41 ARG QB 26 no 100.0 92.2 0.261 0.283 0.022 4 0 no 0.204 0 0
1 43 LYS QB 12 no 100.0 99.8 4.047 4.054 0.007 8 0 no 0.136 0 0
1 43 LYS QD 42 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.088 0 0
1 44 TRP QB 8 no 100.0 99.9 0.072 0.072 0.000 10 0 no 0.026 0 0
1 45 ASP QB 23 no 80.0 86.1 0.056 0.066 0.009 6 2 no 0.197 0 0
1 48 ASN QB 9 no 100.0 99.5 0.914 0.918 0.005 10 6 no 0.098 0 0
1 48 ASN QD 2 no 100.0 97.2 1.605 1.652 0.047 20 5 no 0.197 0 0
1 49 ASN QB 20 no 100.0 95.8 0.056 0.059 0.003 7 4 no 0.094 0 0
1 49 ASN QD 1 no 100.0 98.9 4.616 4.669 0.053 33 16 no 0.240 0 0
1 50 PRO QD 6 no 100.0 97.8 0.788 0.806 0.018 11 6 no 0.175 0 0
1 50 PRO QG 19 no 80.0 78.3 0.078 0.099 0.022 7 3 no 0.240 0 0
1 51 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 51 LEU QD 5 no 100.0 99.6 2.069 2.078 0.009 11 4 no 0.120 0 0
1 53 LYS QB 40 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0
1 53 LYS QD 39 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.251 0 0
1 54 GLU QB 25 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.102 0 0
1 54 GLU QG 38 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.067 0 0
1 57 SER QB 11 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.159 0 0
1 59 PHE QB 7 no 100.0 99.3 0.900 0.906 0.006 10 0 no 0.130 0 0
1 61 ASN QB 16 no 100.0 0.0 0.000 0.021 0.021 8 4 no 0.150 0 0
1 61 ASN QD 10 no 100.0 98.1 1.399 1.425 0.027 9 4 no 0.241 0 0
1 62 ILE QG 37 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.203 0 0
1 64 TYR QB 35 no 100.0 42.5 0.002 0.004 0.002 3 0 no 0.169 0 0
1 65 ARG QB 34 no 20.0 57.1 0.006 0.010 0.004 3 0 no 0.121 0 0
1 65 ARG QG 17 no 20.0 69.2 0.023 0.033 0.010 7 0 no 0.165 0 0
1 66 GLY QA 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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