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 |
|
|
414812 |
2d1u   |
6803 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2d1u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 123
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 4.9
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 12.778
_Stereo_assign_list.Total_e_high_states 597.174
_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 2 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.015 0 0
1 2 GLN QE 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.035 0 0
1 2 GLN QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 VAL QG 85 no 100.0 100.0 1.514 1.514 0.000 4 2 no 0.000 0 0
1 4 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 5 ILE QG 46 no 100.0 100.0 1.119 1.119 0.000 7 3 no 0.046 0 0
1 7 PRO QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 PRO QD 37 no 100.0 100.0 0.672 0.672 0.000 9 0 no 0.036 0 0
1 7 PRO QG 58 no 100.0 99.9 1.595 1.597 0.002 6 2 no 0.109 0 0
1 8 GLY QA 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 SER QB 120 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 10 LEU QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QD 45 no 100.0 100.0 12.559 12.559 0.000 7 2 no 0.000 0 0
1 11 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 12 LYS QB 118 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.070 0 0
1 12 LYS QD 117 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.229 0 0
1 12 LYS QE 84 no 0.0 0.0 0.000 0.002 0.002 4 2 no 0.149 0 0
1 12 LYS QG 83 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.071 0 0
1 14 LEU QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QD 54 no 100.0 100.0 1.389 1.389 0.000 6 1 no 0.000 0 0
1 15 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 15 ASN QD 78 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.220 0 0
1 16 GLN QB 17 no 100.0 100.0 2.247 2.247 0.000 14 3 no 0.060 0 0
1 16 GLN QE 14 no 100.0 100.0 4.074 4.075 0.001 15 5 no 0.079 0 0
1 16 GLN QG 16 no 100.0 100.0 1.026 1.026 0.000 14 1 no 0.009 0 0
1 17 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.024 0 0
1 17 TYR QD 6 yes 100.0 97.0 56.656 58.389 1.733 21 11 no 0.094 0 0
1 17 TYR QE 19 yes 100.0 100.0 36.447 36.447 0.000 14 7 no 0.000 0 0
1 21 SER QB 9 no 100.0 99.9 0.950 0.951 0.001 17 8 no 0.090 0 0
1 23 PHE QB 39 no 100.0 100.0 2.371 2.372 0.001 9 5 no 0.079 0 0
1 23 PHE QD 5 yes 100.0 100.0 136.549 136.553 0.004 23 6 no 0.096 0 0
1 23 PHE QE 8 yes 100.0 100.0 79.711 79.713 0.002 17 7 no 0.072 0 0
1 25 LEU QB 30 no 100.0 100.0 1.265 1.265 0.000 11 4 no 0.044 0 0
1 25 LEU QD 25 no 100.0 100.0 12.245 12.245 0.000 13 5 no 0.000 0 0
1 26 SER QB 27 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.156 0 0
1 27 VAL QG 38 no 100.0 100.0 9.446 9.446 0.000 9 1 no 0.000 0 0
1 31 LEU QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LEU QD 51 no 100.0 100.0 7.606 7.606 0.000 6 0 no 0.000 0 0
1 33 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 ARG QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 35 LYS QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 35 LYS QE 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 35 LYS QG 112 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.088 0 0
1 36 GLN QB 43 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.114 0 0
1 36 GLN QE 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 37 SER QB 50 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.121 0 0
1 38 ASN QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ASN QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLY QA 7 no 100.0 96.4 1.640 1.701 0.061 17 5 no 0.333 0 0
1 40 LEU QB 28 no 100.0 100.0 0.264 0.264 0.000 12 8 no 0.000 0 0
1 40 LEU QD 4 no 100.0 94.0 10.800 11.495 0.695 26 16 no 0.000 0 0
1 41 HIS QB 31 no 100.0 100.0 2.904 2.905 0.001 10 1 no 0.049 0 0
1 42 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 43 ASP QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 TYR QB 12 no 100.0 100.0 3.636 3.638 0.002 16 9 no 0.070 0 0
1 44 TYR QD 26 yes 100.0 100.0 6.865 6.868 0.003 13 8 no 0.102 0 0
1 44 TYR QE 11 yes 100.0 100.0 50.295 50.298 0.003 16 8 no 0.075 0 0
1 45 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 VAL QG 3 no 100.0 81.3 37.831 46.515 8.685 26 14 no 0.000 0 0
1 47 GLU QB 24 no 100.0 99.6 1.943 1.950 0.007 13 5 no 0.112 0 0
1 47 GLU QG 35 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.095 0 0
1 48 SER QB 22 no 100.0 100.0 0.769 0.769 0.000 13 3 no 0.011 0 0
1 49 GLY QA 10 no 100.0 99.9 1.930 1.933 0.003 17 9 no 0.102 0 0
1 50 LEU QB 15 no 100.0 100.0 4.787 4.788 0.001 15 8 no 0.088 0 0
1 50 LEU QD 1 no 100.0 91.6 15.811 17.255 1.444 32 16 no 0.000 0 0
1 51 GLN QB 32 no 100.0 100.0 2.156 2.156 0.000 10 2 no 0.034 0 0
1 51 GLN QE 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 51 GLN QG 21 no 100.0 99.9 1.079 1.079 0.001 13 3 no 0.050 0 0
1 52 GLN QB 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 52 GLN QE 34 no 100.0 99.7 0.612 0.613 0.002 10 4 no 0.089 0 0
1 52 GLN QG 20 no 100.0 96.4 1.038 1.077 0.039 14 10 no 0.092 0 0
1 53 LEU QD 2 no 100.0 99.9 10.760 10.772 0.012 31 11 no 0.000 0 0
1 54 LEU QB 107 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.056 0 0
1 54 LEU QD 40 no 100.0 100.0 0.375 0.375 0.000 8 0 no 0.000 0 0
1 55 ASP QB 75 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.131 0 0
1 56 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 SER QB 87 no 100.0 100.0 0.053 0.053 0.000 3 1 no 0.000 0 0
1 58 GLY QA 59 no 100.0 100.0 0.514 0.514 0.000 6 3 no 0.034 0 0
1 59 LEU QB 60 no 100.0 100.0 2.895 2.896 0.000 6 4 no 0.034 0 0
1 59 LEU QD 23 no 100.0 100.0 15.241 15.241 0.000 13 4 no 0.000 0 0
1 60 GLN QB 105 no 100.0 100.0 1.291 1.291 0.000 2 0 no 0.000 0 0
1 60 GLN QE 44 no 0.0 0.0 0.000 0.001 0.001 8 8 no 0.098 0 0
1 61 VAL QG 13 no 100.0 100.0 17.458 17.458 0.000 15 5 no 0.000 0 0
1 62 LYS QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 62 LYS QG 80 no 100.0 100.0 1.313 1.313 0.000 4 1 no 0.000 0 0
1 63 PRO QB 55 no 100.0 99.8 3.009 3.016 0.007 6 2 no 0.106 0 0
1 64 LEU QB 53 no 100.0 99.9 1.902 1.903 0.001 6 1 no 0.075 0 0
1 64 LEU QD 18 no 100.0 100.0 6.248 6.248 0.000 14 4 no 0.000 0 0
1 65 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 ASN QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASN QD 63 no 100.0 100.0 0.882 0.882 0.000 5 0 no 0.046 0 0
1 67 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 67 ASN QD 42 no 0.0 0.0 0.000 0.010 0.010 8 2 no 0.342 0 0
1 68 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 TRP QB 29 no 100.0 99.9 1.194 1.195 0.001 11 4 no 0.079 0 0
1 71 LEU QB 64 no 100.0 99.9 1.548 1.549 0.001 5 1 no 0.119 0 0
1 71 LEU QD 52 no 100.0 100.0 2.500 2.500 0.000 6 1 no 0.000 0 0
1 73 PRO QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PRO QD 88 no 100.0 100.0 1.077 1.077 0.000 3 2 no 0.036 0 0
1 75 PRO QD 33 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.098 0 0
1 77 PRO QB 72 no 100.0 100.0 0.416 0.416 0.000 4 0 no 0.000 0 0
1 77 PRO QD 48 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.102 0 0
1 77 PRO QG 71 no 100.0 100.0 0.664 0.664 0.000 4 0 no 0.000 0 0
1 78 LYS QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 78 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.076 0 0
1 79 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 VAL QG 69 no 60.0 100.0 1.069 1.069 0.000 4 0 no 0.000 0 0
1 85 VAL QG 68 no 60.0 100.0 0.189 0.189 0.000 4 0 no 0.000 0 0
1 86 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 TRP QB 66 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.155 0 0
1 89 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 GLY QA 95 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 91 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 94 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 98 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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