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 |
|
|
448130 |
2npw   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2npw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 27.8
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 1.129
_Stereo_assign_list.Total_e_high_states 40.747
_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 1 DC Q2' 6 no 100.0 95.8 1.503 1.569 0.066 10 0 no 0.196 0 0
1 2 DC Q2' 1 no 100.0 98.7 3.939 3.989 0.050 11 0 no 0.156 0 0
1 2 DC Q4 32 yes 100.0 100.0 3.307 3.307 0.000 4 1 no 0.007 0 0
1 3 DT Q2' 17 no 100.0 98.6 1.552 1.574 0.022 8 0 no 0.108 0 0
1 3 DT Q5' 36 no 100.0 100.0 0.016 0.016 0.000 1 0 no 0.127 0 0
1 4 DC Q2' 16 no 100.0 96.7 1.150 1.189 0.039 8 0 no 0.139 0 0
1 4 DC Q4 9 yes 100.0 94.8 0.210 0.222 0.012 9 1 no 0.069 0 0
1 5 DA Q2' 8 no 100.0 95.7 0.991 1.035 0.044 9 0 no 0.147 0 0
1 5 DA Q6 18 yes 100.0 99.8 0.628 0.629 0.001 8 3 no 0.031 0 0
1 6 DG Q2' 25 no 100.0 99.0 0.494 0.499 0.005 7 0 no 0.056 0 0
1 7 DG Q2' 15 no 100.0 93.7 1.003 1.071 0.068 8 0 no 0.155 0 0
1 7 DG Q2 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 DC Q2' 5 no 100.0 97.7 1.078 1.104 0.025 10 0 no 0.080 0 0
1 8 DC Q4 33 yes 100.0 99.9 1.262 1.263 0.002 3 0 no 0.040 0 0
1 9 DC Q2' 24 no 100.0 98.1 1.029 1.049 0.020 7 0 no 0.136 0 0
1 9 DC Q4 27 yes 100.0 99.9 1.681 1.682 0.001 5 0 no 0.029 0 0
1 10 DT Q2' 4 no 100.0 98.6 1.561 1.583 0.022 10 0 no 0.107 0 0
1 11 DC Q2' 14 no 100.0 99.2 2.595 2.616 0.021 8 0 no 0.134 0 0
1 11 DC Q4 31 yes 100.0 100.0 1.273 1.273 0.000 4 0 no 0.017 0 0
2 1 DG Q2' 23 no 100.0 99.8 0.855 0.857 0.002 7 0 no 0.029 0 0
2 2 DG Q2' 13 no 100.0 95.3 0.664 0.697 0.033 8 0 no 0.141 0 0
2 3 DA Q2' 12 no 100.0 95.5 0.996 1.042 0.046 8 0 no 0.163 0 0
2 3 DA Q6 30 yes 100.0 99.4 1.008 1.015 0.007 4 0 no 0.081 0 0
2 4 DG Q2' 22 no 100.0 96.5 0.674 0.698 0.024 7 0 no 0.148 0 0
2 5 DG Q2' 21 no 100.0 89.2 0.716 0.803 0.087 7 0 no 0.175 0 0
2 5 DG Q2 35 no 100.0 100.0 0.007 0.007 0.000 1 0 no 0.000 0 0
2 6 DC Q2' 20 no 100.0 99.7 0.910 0.912 0.002 7 0 no 0.036 0 0
2 6 DC Q4 29 yes 100.0 100.0 0.910 0.910 0.000 5 3 no 0.005 0 0
2 7 DC Q2' 3 no 100.0 98.1 1.065 1.086 0.021 10 0 no 0.143 0 0
2 7 DC Q4 2 yes 100.0 99.6 1.056 1.060 0.004 11 5 no 0.064 0 0
2 8 DT Q2' 7 no 100.0 94.7 0.540 0.570 0.030 9 0 no 0.130 0 0
2 9 DG Q2' 19 no 100.0 97.2 0.547 0.562 0.016 7 0 no 0.104 0 0
2 10 DA Q2' 11 no 100.0 95.0 0.514 0.541 0.027 8 0 no 0.150 0 0
2 10 DA Q6 28 yes 100.0 86.9 2.601 2.992 0.391 5 1 no 0.043 0 0
2 11 DG Q2' 10 no 100.0 95.5 0.719 0.753 0.034 8 0 no 0.140 0 0
2 12 DG Q2' 26 no 100.0 98.8 0.561 0.569 0.007 6 0 no 0.066 0 0
stop_
save_
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