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 |
|
|
608421 |
2n7k   |
25808 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n7k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 5.7
_Stereo_assign_list.Model_count 11
_Stereo_assign_list.Total_e_low_states 21.291
_Stereo_assign_list.Total_e_high_states 80.876
_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 MET QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 2 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 4 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 6 LYS QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 11 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 11 LYS QG 83 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.062 0 0
1 12 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ILE QG 27 no 100.0 97.9 0.222 0.227 0.005 7 0 no 0.088 0 0
1 15 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 17 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLU QB 19 no 100.0 100.0 1.121 1.121 0.000 9 3 no 0.023 0 0
1 18 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 19 PRO QD 13 no 100.0 100.0 0.128 0.128 0.000 11 3 no 0.000 0 0
1 21 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LYS QB 10 no 100.0 100.0 0.980 0.980 0.000 11 0 no 0.000 0 0
1 23 VAL QG 3 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.064 0 0
1 24 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 26 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 27 LYS QB 8 no 100.0 99.9 2.826 2.828 0.002 12 3 no 0.093 0 0
1 27 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 ARG QG 33 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.058 0 0
1 30 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 31 GLU QB 15 no 100.0 100.0 1.542 1.542 0.000 10 3 no 0.002 0 0
1 31 GLU QG 7 no 100.0 99.8 1.665 1.668 0.003 12 3 no 0.099 0 0
1 32 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLU QG 50 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.096 0 0
1 33 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 GLU QG 22 no 0.0 0.0 0.000 0.003 0.003 8 0 no 0.087 0 0
1 35 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 PRO QB 87 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 37 PRO QD 12 no 100.0 100.0 2.805 2.805 0.000 11 2 no 0.015 0 0
1 38 PRO QB 24 no 100.0 100.0 4.553 4.553 0.000 8 1 no 0.030 0 0
1 38 PRO QD 4 no 100.0 100.0 2.972 2.972 0.000 14 7 no 0.019 0 0
1 38 PRO QG 31 no 90.9 100.0 1.113 1.113 0.000 6 0 no 0.034 0 0
1 40 GLN QB 18 no 100.0 99.9 3.623 3.627 0.004 9 2 no 0.133 0 0
1 40 GLN QE 74 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.091 0 0
1 40 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 41 GLN QE 1 no 100.0 100.0 1.618 1.618 0.001 19 5 no 0.047 0 0
1 41 GLN QG 14 no 100.0 99.8 1.066 1.068 0.002 10 0 no 0.099 0 0
1 42 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.049 0 0
1 43 LEU QD 2 no 100.0 100.0 9.248 9.249 0.001 16 4 no 0.069 0 0
1 44 ILE QG 30 no 100.0 0.0 0.000 0.024 0.024 6 0 no 0.220 0 0
1 45 TYR QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 MET QB 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 51 ASN QB 11 no 100.0 100.0 0.496 0.497 0.000 11 1 no 0.026 0 0
1 53 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LYS QB 6 no 100.0 100.0 1.255 1.255 0.000 12 3 no 0.000 0 0
1 54 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 58 ASP QB 25 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.047 0 0
1 59 TYR QB 9 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.010 0 0
1 60 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ILE QG 17 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.058 0 0
1 62 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 68 HIS QB 21 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.048 0 0
1 69 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 70 VAL QG 29 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.096 0 0
1 71 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
2 4 ARG QH1 60 no 72.7 53.9 1.586 2.942 1.356 4 3 no 0.066 0 0
2 4 ARG QH2 28 no 54.5 16.3 0.546 3.356 2.809 7 5 yes 2.530 9 11
2 12 LEU QD 61 no 100.0 80.1 7.039 8.793 1.754 3 0 yes 1.837 8 9
2 14 ARG QH1 66 no 90.9 99.6 0.032 0.032 0.000 2 0 no 0.308 0 0
2 20 PHE QE 64 no 63.6 34.6 1.270 3.667 2.397 3 2 yes 1.510 3 10
2 36 TYR QD 65 no 63.6 37.8 0.494 1.307 0.812 3 3 no 0.091 0 0
2 36 TYR QE 38 no 63.6 52.4 9.364 17.855 8.491 6 4 yes 3.658 15 19
2 38 ARG QH2 63 no 72.7 17.5 0.765 4.364 3.599 3 2 yes 2.858 10 11
2 41 ASN QD 62 no 90.9 99.9 1.143 1.144 0.001 3 1 no 0.066 0 0
2 42 GLN QE 41 no 81.8 93.2 0.114 0.122 0.008 4 0 no 0.141 0 0
stop_
save_
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