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 |
|
|
587996 |
2my1   |
25439 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2my1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_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 35
_Stereo_assign_list.Total_e_low_states 0.153
_Stereo_assign_list.Total_e_high_states 32.422
_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 18 PHE QB 25 no 100.0 100.0 0.056 0.056 0.000 3 0 no 0.000 0 0
1 19 GLU QB 24 no 100.0 100.0 0.053 0.053 0.000 3 0 no 0.010 0 0
1 20 LYS QB 59 no 100.0 100.0 0.647 0.647 0.000 2 0 no 0.000 0 0
1 22 LYS QB 23 no 100.0 100.0 0.051 0.051 0.000 3 0 no 0.006 0 0
1 25 LEU QB 58 no 100.0 100.0 0.612 0.612 0.000 2 0 no 0.000 0 0
1 28 PHE QB 57 no 100.0 100.0 0.565 0.565 0.000 2 0 no 0.000 0 0
1 31 GLN QE 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ASP QB 55 no 100.0 100.0 0.602 0.602 0.000 2 0 no 0.000 0 0
1 36 GLN QB 54 no 100.0 100.0 0.597 0.597 0.000 2 0 no 0.000 0 0
1 37 LYS QB 53 no 100.0 100.0 0.638 0.638 0.000 2 0 no 0.000 0 0
1 48 ASN QD 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 GLU QB 52 no 100.0 100.0 0.689 0.689 0.000 2 0 no 0.000 0 0
1 50 GLN QE 51 no 82.9 100.0 1.570 1.570 0.000 2 0 no 0.030 0 0
1 51 LEU QB 50 no 100.0 100.0 0.596 0.596 0.000 2 0 no 0.000 0 0
1 52 TRP QB 49 no 100.0 100.0 0.706 0.706 0.000 2 0 no 0.000 0 0
1 55 MET QB 60 no 65.7 83.7 0.056 0.067 0.011 2 2 no 0.224 0 0
1 56 GLN QB 48 no 100.0 100.0 0.580 0.580 0.000 2 0 no 0.000 0 0
1 57 LEU QB 47 no 100.0 100.0 0.585 0.585 0.000 2 0 no 0.000 0 0
1 58 HIS QB 22 no 100.0 95.4 0.049 0.051 0.002 3 0 no 0.096 0 0
1 62 SER QB 21 no 100.0 100.0 0.608 0.608 0.000 3 0 no 0.000 0 0
1 63 ARG QB 20 no 100.0 99.8 0.054 0.055 0.000 3 0 no 0.064 0 0
1 64 TYR QB 19 no 100.0 100.0 0.060 0.060 0.000 3 0 no 0.000 0 0
1 66 TYR QB 18 no 100.0 100.0 0.058 0.058 0.000 3 0 no 0.000 0 0
1 68 LEU QB 17 no 100.0 100.0 0.712 0.712 0.000 3 0 no 0.000 0 0
1 70 TYR QB 16 no 100.0 100.0 0.549 0.549 0.000 3 0 no 0.000 0 0
1 71 LYS QB 46 no 100.0 100.0 0.933 0.933 0.000 2 0 no 0.000 0 0
1 78 ASP QB 45 no 100.0 100.0 0.641 0.641 0.000 2 0 no 0.000 0 0
1 80 TYR QB 15 no 100.0 100.0 0.060 0.060 0.000 3 0 no 0.000 0 0
1 81 ASP QB 14 no 100.0 100.0 0.057 0.057 0.000 3 0 no 0.000 0 0
1 82 TRP QB 13 no 100.0 100.0 0.061 0.061 0.000 3 0 no 0.000 0 0
1 83 LEU QB 44 no 100.0 100.0 0.687 0.687 0.000 2 0 no 0.000 0 0
1 83 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 86 GLU QB 43 no 100.0 100.0 0.727 0.727 0.000 2 0 no 0.000 0 0
1 88 TYR QB 42 no 100.0 100.0 0.820 0.820 0.000 2 0 no 0.000 0 0
1 90 ASP QB 12 no 100.0 99.4 0.050 0.050 0.000 3 0 no 0.034 0 0
1 91 LYS QB 41 no 100.0 100.0 0.572 0.572 0.000 2 0 no 0.000 0 0
1 93 LEU QB 11 no 100.0 99.7 0.058 0.058 0.000 3 0 no 0.049 0 0
1 96 LYS QB 40 no 100.0 100.0 0.573 0.573 0.000 2 0 no 0.000 0 0
1 97 TRP QB 39 no 100.0 100.0 0.569 0.569 0.000 2 0 no 0.000 0 0
1 98 ARG QB 38 no 100.0 100.0 0.582 0.582 0.000 2 0 no 0.000 0 0
1 99 LYS QB 37 no 100.0 100.0 0.559 0.559 0.000 2 0 no 0.000 0 0
1 102 TYR QB 36 no 100.0 100.0 0.712 0.712 0.000 2 0 no 0.000 0 0
1 104 LYS QB 35 no 100.0 100.0 0.727 0.727 0.000 2 0 no 0.000 0 0
1 106 CYS QB 6 no 100.0 97.2 0.827 0.851 0.024 5 0 no 0.211 0 0
1 108 LEU QB 34 no 100.0 100.0 0.569 0.569 0.000 2 0 no 0.000 0 0
1 109 ARG QB 10 no 100.0 100.0 0.050 0.050 0.000 3 0 no 0.004 0 0
1 110 CYS QB 5 no 100.0 93.4 0.103 0.110 0.007 8 4 no 0.145 0 0
1 114 ASN QD 62 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 120 SER QB 33 no 100.0 100.0 0.936 0.936 0.000 2 0 no 0.014 0 0
1 122 CYS QB 3 no 100.0 88.6 0.057 0.064 0.007 9 4 no 0.145 0 0
1 124 CYS QB 4 no 100.0 96.1 0.606 0.631 0.025 8 0 no 0.222 0 0
1 130 GLN QE 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 131 LEU QB 32 no 100.0 100.0 0.586 0.586 0.000 2 0 no 0.000 0 0
1 132 GLU QB 31 no 100.0 100.0 0.598 0.598 0.000 2 0 no 0.000 0 0
1 134 GLU QB 30 no 100.0 99.0 0.483 0.488 0.005 2 0 no 0.156 0 0
1 141 GLN QB 29 no 100.0 99.8 0.770 0.772 0.002 2 0 no 0.240 0 0
1 144 PHE QB 9 no 100.0 83.4 0.054 0.065 0.011 3 0 no 0.133 0 0
1 147 CYS QB 2 no 100.0 99.9 3.442 3.446 0.004 9 0 no 0.139 0 0
1 149 HIS QB 28 no 100.0 100.0 0.710 0.710 0.000 2 0 no 0.000 0 0
1 150 CYS QB 1 no 100.0 95.1 0.960 1.009 0.049 10 2 no 0.323 0 0
1 152 CYS QB 8 no 100.0 92.2 0.057 0.062 0.005 3 0 no 0.088 0 0
1 155 CYS QB 7 no 100.0 99.9 0.825 0.826 0.001 3 0 no 0.037 0 0
1 157 SER QB 27 no 100.0 100.0 0.786 0.786 0.000 2 0 no 0.032 0 0
1 159 ASP QB 26 no 100.0 100.0 0.770 0.770 0.000 2 0 no 0.000 0 0
stop_
save_
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