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 |
|
|
600408 |
2n41   |
25664 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n41
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 117
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 3.4
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 6.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11.349
_Stereo_assign_list.Total_e_high_states 100.777
_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 8 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ASP QB 116 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.130 0 0
1 12 ILE QG 22 no 100.0 99.7 0.745 0.747 0.002 15 2 no 0.175 0 0
1 13 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 13 GLN QE 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLN QG 50 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.132 0 0
1 14 VAL QG 42 no 0.0 0.0 0.000 0.895 0.895 10 6 no 0.013 0 0
1 15 GLN QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 15 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 ASN QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ASN QD 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 TYR QB 35 no 60.0 66.2 0.000 0.001 0.000 11 4 no 0.054 0 0
1 29 TYR QD 21 no 90.0 86.7 14.735 16.990 2.255 16 8 yes 2.388 11 14
1 29 TYR QE 43 no 90.0 89.6 16.461 18.378 1.917 9 5 yes 2.133 7 9
1 31 VAL QG 1 no 100.0 100.0 6.221 6.222 0.001 48 12 no 0.114 0 0
1 34 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 35 SER QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLU QB 8 no 100.0 99.9 0.628 0.629 0.001 21 4 no 0.091 0 0
1 36 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 37 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 37 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.066 0 0
1 38 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLN QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QD 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 39 LYS QE 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 VAL QG 30 no 100.0 0.0 0.000 0.002 0.002 14 6 no 0.000 0 0
1 41 LEU QB 31 no 100.0 99.9 0.181 0.181 0.000 13 2 no 0.041 0 0
1 41 LEU QD 26 no 100.0 0.0 0.000 0.002 0.002 14 2 no 0.120 0 0
1 42 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 42 ASN QD 91 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 43 GLU QB 84 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.174 0 0
1 43 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LEU QB 18 no 85.0 36.4 0.675 1.856 1.181 17 6 yes 3.139 4 4
1 44 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.067 0 0
1 45 LYS QB 3 no 100.0 99.9 0.285 0.285 0.000 25 12 no 0.060 0 0
1 45 LYS QD 9 no 100.0 100.0 0.184 0.184 0.000 21 11 no 0.034 0 0
1 45 LYS QE 29 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 45 LYS QG 5 no 100.0 99.8 0.494 0.494 0.001 23 9 no 0.075 0 0
1 46 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 TYR QB 28 no 45.0 100.0 0.025 0.025 0.000 14 4 no 0.000 0 0
1 47 TYR QD 90 no 60.0 58.2 0.821 1.410 0.589 4 1 yes 2.235 9 17
1 47 TYR QE 117 no 100.0 100.0 0.037 0.037 0.000 2 1 no 0.391 0 0
1 48 ILE QG 14 no 95.0 100.0 0.017 0.017 0.000 18 2 no 0.000 0 0
1 49 LYS QB 19 no 100.0 99.9 0.253 0.253 0.000 16 2 no 0.069 0 0
1 49 LYS QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
1 49 LYS QE 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 LYS QG 49 no 95.0 99.3 0.121 0.122 0.001 8 0 no 0.135 0 0
1 50 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.085 0 0
1 50 LYS QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLN QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLN QE 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLN QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 57 ARG QD 41 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.052 0 0
1 57 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 59 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.081 0 0
1 60 ILE QG 2 no 85.0 99.3 0.101 0.102 0.001 25 6 no 0.101 0 0
1 63 ARG QB 34 no 75.0 91.7 0.165 0.180 0.015 11 0 no 0.391 0 0
1 63 ARG QD 47 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.137 0 0
1 63 ARG QG 46 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.156 0 0
1 65 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LYS QD 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 LYS QD 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LYS QE 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLU QB 39 no 100.0 99.8 1.490 1.492 0.002 10 0 no 0.128 0 0
1 67 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 GLU QB 78 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.298 0 0
1 69 GLU QG 61 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.174 0 0
1 70 LYS QB 25 no 95.0 100.0 0.093 0.093 0.000 15 6 no 0.000 0 0
1 70 LYS QD 24 no 100.0 94.9 0.052 0.055 0.003 15 6 no 0.223 0 0
1 70 LYS QE 55 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.145 0 0
1 70 LYS QG 17 no 40.0 86.6 0.028 0.033 0.004 17 5 no 0.297 0 0
1 71 PHE QB 12 no 100.0 100.0 0.659 0.659 0.000 19 6 no 0.018 0 0
1 71 PHE QD 11 yes 100.0 100.0 15.124 15.125 0.001 19 5 no 0.083 0 0
1 71 PHE QE 13 yes 100.0 100.0 12.897 12.898 0.002 19 9 no 0.100 0 0
1 74 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 75 LEU QB 7 no 90.0 99.9 0.286 0.286 0.000 21 4 no 0.058 0 0
1 75 LEU QD 6 no 100.0 0.0 0.000 0.856 0.856 22 8 yes 1.061 1 1
1 76 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LYS QB 16 no 100.0 99.6 0.727 0.730 0.003 17 2 no 0.185 0 0
1 77 LYS QD 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 77 LYS QE 53 no 0.0 0.0 0.000 0.002 0.002 8 2 no 0.139 0 0
1 77 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 VAL QG 10 no 100.0 0.0 0.000 3.142 3.142 20 8 yes 1.054 1 1
1 79 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 79 TYR QD 23 yes 95.0 98.1 8.878 9.050 0.172 15 3 yes 1.015 2 2
1 79 TYR QE 52 yes 95.0 95.8 6.062 6.328 0.265 8 2 yes 1.127 3 4
1 81 GLU QB 15 no 100.0 100.0 0.764 0.764 0.000 18 4 no 0.000 0 0
1 81 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 82 LEU QB 89 no 30.0 100.0 0.069 0.069 0.000 4 1 no 0.000 0 0
1 82 LEU QD 4 no 100.0 0.0 0.000 0.001 0.001 24 14 no 0.075 0 0
1 84 TYR QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 TYR QE 98 no 55.0 95.8 0.095 0.099 0.004 2 0 no 0.666 0 4
1 85 ASN QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 91 TRP QB 59 no 85.0 100.0 0.055 0.055 0.000 6 0 no 0.000 0 0
1 94 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.062 0 0
1 98 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 99 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 101 GLN QE 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 102 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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