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 |
|
|
633700 |
6d2u   |
30452 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6d2u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_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 10
_Stereo_assign_list.Total_e_low_states 0.838
_Stereo_assign_list.Total_e_high_states 18.492
_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 ARG QB 20 no 90.0 90.7 0.050 0.055 0.005 5 2 no 0.456 0 0
1 3 ARG QG 5 no 70.0 21.8 0.044 0.203 0.159 10 2 no 0.493 0 0
1 5 ARG QB 24 no 50.0 96.5 0.013 0.013 0.000 4 0 no 0.042 0 0
1 5 ARG QG 7 no 80.0 96.4 0.553 0.573 0.021 9 0 no 0.335 0 0
1 5 ARG QH1 58 no 100.0 100.0 2.253 2.253 0.000 1 0 no 0.000 0 0
1 5 ARG QH2 57 no 100.0 100.0 1.270 1.270 0.000 1 0 no 0.000 0 0
1 6 LYS QB 11 no 30.0 13.4 0.015 0.111 0.096 7 0 no 0.539 0 2
1 6 LYS QD 6 no 50.0 0.1 0.000 0.019 0.019 10 4 no 0.240 0 0
1 6 LYS QG 9 no 80.0 1.6 0.003 0.161 0.159 9 4 no 0.532 0 1
1 7 GLY QA 1 no 90.0 98.0 0.090 0.091 0.002 12 0 no 0.348 0 0
1 8 ARG QB 15 no 100.0 94.8 0.001 0.001 0.000 6 2 no 0.064 0 0
1 8 ARG QG 8 no 100.0 97.6 2.586 2.651 0.065 9 2 no 0.431 0 0
1 9 ARG QB 14 no 80.0 98.5 0.196 0.199 0.003 6 2 no 0.158 0 0
1 9 ARG QG 13 no 0.0 0.0 0.000 0.025 0.025 6 2 no 0.328 0 0
1 10 ILE QG 19 no 100.0 97.9 2.659 2.715 0.056 5 0 no 0.294 0 0
1 12 ILE QG 56 no 100.0 100.0 0.024 0.024 0.000 1 0 no 0.296 0 0
1 14 PRO QB 32 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 14 PRO QD 16 no 40.0 100.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 14 PRO QG 31 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
2 1 G Q5' 30 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 2 G Q2 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 G Q5' 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 3 C Q4 47 no 100.0 100.0 0.513 0.513 0.000 2 0 no 0.000 0 0
2 3 C Q5' 54 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 4 A Q5' 29 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 4 A Q6 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 G Q2 28 no 100.0 0.0 0.000 0.007 0.007 3 0 no 0.093 0 0
2 5 G Q5' 53 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.063 0 0
2 6 A Q5' 52 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 6 A Q6 27 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 7 U Q5' 45 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.090 0 0
2 8 C Q5' 44 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.033 0 0
2 9 U Q5' 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 10 G Q2 42 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.068 0 0
2 11 A Q5' 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 11 A Q6 10 no 100.0 98.9 3.411 3.451 0.039 8 0 no 0.325 0 0
2 12 G Q2 40 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.113 0 0
2 13 C Q4 4 no 100.0 99.5 1.574 1.581 0.008 10 2 no 0.173 0 0
2 13 C Q5' 26 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 14 C Q5' 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 16 G Q5' 23 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.148 0 0
2 17 G Q5' 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 18 G Q5' 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 19 A Q5' 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 20 G Q2 36 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.119 0 0
2 20 G Q5' 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 21 C Q4 3 no 100.0 85.3 0.180 0.211 0.031 10 2 no 0.239 0 0
2 22 U Q5' 25 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 23 C Q4 2 no 100.0 100.0 0.955 0.955 0.000 10 0 no 0.025 0 0
2 23 C Q5' 18 no 100.0 99.8 0.152 0.152 0.000 5 0 no 0.048 0 0
2 25 C Q4 12 no 100.0 100.0 0.583 0.583 0.000 6 0 no 0.000 0 0
2 25 C Q5' 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 27 G Q2 35 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.066 0 0
2 27 G Q5' 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 28 C Q4 21 no 100.0 100.0 0.529 0.529 0.000 4 0 no 0.000 0 0
2 28 C Q5' 49 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 29 C Q4 33 no 100.0 0.0 0.000 0.112 0.112 2 0 no 0.342 0 0
2 29 C Q5' 17 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
stop_
save_
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