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 |
|
|
603332 |
2n4o   |
17978 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n4o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 111
_Stereo_assign_list.Swap_count 17
_Stereo_assign_list.Swap_percentage 15.3
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 9.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 10.850
_Stereo_assign_list.Total_e_high_states 36.374
_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 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ILE QG 79 yes 80.0 96.4 1.259 1.307 0.047 4 0 no 0.638 0 1
1 4 PRO QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 PRO QD 40 no 100.0 100.0 2.598 2.600 0.001 8 2 no 0.103 0 0
1 4 PRO QG 108 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 PRO QB 89 no 85.0 93.5 0.159 0.170 0.011 3 1 no 0.341 0 0
1 6 PRO QD 63 yes 100.0 100.0 0.543 0.543 0.000 5 2 no 0.053 0 0
1 6 PRO QG 111 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 7 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 9 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 10 PRO QB 88 no 60.0 92.3 0.132 0.143 0.011 3 1 no 0.341 0 0
1 10 PRO QD 23 yes 100.0 100.0 0.946 0.946 0.000 11 4 no 0.024 0 0
1 11 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 13 SER QB 4 no 70.0 45.8 0.357 0.778 0.421 14 3 yes 1.333 4 6
1 14 MET QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 14 MET QG 54 no 95.0 86.2 0.012 0.014 0.002 6 0 no 0.237 0 0
1 16 GLN QB 22 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 16 GLN QE 24 no 45.0 91.5 0.157 0.172 0.015 11 9 no 0.534 0 1
1 16 GLN QG 18 yes 85.0 91.2 0.501 0.550 0.048 12 6 no 0.652 0 1
1 17 GLN QB 110 no 70.0 14.9 0.006 0.041 0.035 1 1 no 0.652 0 1
1 17 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 18 LYS QB 97 no 95.0 100.0 0.207 0.207 0.000 2 0 no 0.000 0 0
1 19 CYS QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.028 0 0
1 22 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.037 0 0
1 23 LYS QB 10 no 5.0 100.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 23 LYS QG 8 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.022 0 0
1 26 SER QB 1 yes 90.0 12.6 0.145 1.153 1.008 18 3 no 0.815 0 1
1 27 CYS QB 26 no 55.0 36.3 0.218 0.601 0.383 10 2 no 0.980 0 8
1 28 CYS QB 13 no 55.0 65.6 0.328 0.500 0.172 12 3 yes 1.273 3 6
1 29 ASN QB 31 no 85.0 31.0 0.083 0.267 0.184 9 5 no 0.255 0 0
1 29 ASN QD 82 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 30 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 31 LYS QB 59 no 20.0 99.4 0.024 0.025 0.000 5 0 no 0.051 0 0
1 32 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLU QG 106 no 55.0 40.7 0.081 0.200 0.118 1 0 yes 1.156 2 4
1 33 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 34 LYS QB 90 no 95.0 51.7 0.004 0.008 0.004 3 2 no 0.295 0 0
1 34 LYS QG 49 yes 85.0 77.5 0.151 0.194 0.044 7 2 no 0.655 0 2
1 35 ASN QB 42 no 95.0 76.4 0.005 0.007 0.002 8 4 no 0.277 0 0
1 35 ASN QD 19 no 100.0 0.0 0.000 0.205 0.205 12 8 no 0.655 0 2
1 36 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LYS QG 75 no 15.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 38 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ILE QG 55 no 45.0 59.7 1.235 2.068 0.833 6 4 yes 3.383 6 9
1 45 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QB 105 no 25.0 67.2 0.212 0.315 0.103 1 0 no 0.900 0 3
1 48 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 LYS QD 85 no 70.0 47.2 0.274 0.581 0.307 3 0 yes 1.541 4 11
1 52 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 ASN QB 39 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.126 0 0
1 53 ASN QD 29 no 100.0 34.2 0.000 0.000 0.000 10 4 no 0.059 0 0
1 54 ILE QG 7 no 60.0 14.0 0.044 0.315 0.271 13 2 no 0.980 0 7
1 55 PRO QB 45 no 85.0 100.0 0.211 0.211 0.000 7 0 no 0.000 0 0
1 55 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 55 PRO QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ASN QB 14 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.116 0 0
1 57 ASN QD 6 no 95.0 0.0 0.000 0.005 0.005 14 8 no 0.122 0 0
1 58 ILE QG 21 no 100.0 0.0 0.000 0.001 0.001 11 4 no 0.094 0 0
1 59 LEU QB 27 no 15.0 92.2 0.168 0.182 0.014 10 3 no 0.534 0 1
1 61 ILE QG 12 no 65.0 23.5 0.405 1.724 1.319 12 3 yes 1.693 13 13
1 62 ASN QB 2 no 100.0 68.2 3.598 5.273 1.675 17 7 no 0.180 0 0
1 62 ASN QD 32 no 100.0 0.0 0.000 0.000 0.000 9 7 no 0.066 0 0
1 63 GLN QB 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 GLN QE 30 no 45.0 99.9 0.086 0.086 0.000 10 5 no 0.037 0 0
1 63 GLN QG 5 no 60.0 29.2 0.003 0.009 0.007 14 8 no 0.026 0 0
1 64 LEU QB 80 yes 100.0 100.0 1.665 1.665 0.000 4 1 no 0.055 0 0
1 65 ILE QG 44 no 25.0 37.1 0.060 0.162 0.102 7 0 yes 1.049 1 2
1 66 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 PRO QD 20 no 100.0 87.7 0.021 0.024 0.003 11 4 no 0.420 0 0
1 66 PRO QG 109 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 67 ILE QG 9 no 70.0 60.8 0.163 0.269 0.105 12 0 no 0.688 0 3
1 68 ASN QB 28 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.065 0 0
1 68 ASN QD 15 yes 95.0 99.7 0.125 0.125 0.000 12 5 no 0.069 0 0
1 69 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 69 ASN QD 3 no 100.0 0.4 0.000 0.003 0.003 16 10 no 0.091 0 0
1 70 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 71 CYS QB 34 yes 100.0 97.8 0.666 0.681 0.015 8 0 no 0.224 0 0
1 72 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 ASP QB 11 yes 100.0 71.6 1.238 1.729 0.491 12 3 yes 1.472 5 7
1 76 SER QB 17 yes 85.0 82.3 1.555 1.890 0.335 12 6 yes 1.782 2 5
1 77 CYS QB 47 no 80.0 78.3 0.312 0.398 0.087 7 1 no 0.292 0 0
1 78 CYS QB 38 yes 95.0 99.5 0.964 0.969 0.005 8 2 no 0.158 0 0
1 79 SER QB 33 no 100.0 99.9 0.003 0.003 0.000 8 0 no 0.206 0 0
1 80 GLY QA 58 no 100.0 99.9 1.762 1.764 0.002 5 0 no 0.093 0 0
1 81 GLU QB 57 yes 80.0 62.2 0.646 1.039 0.393 5 0 yes 1.404 4 4
1 81 GLU QG 87 no 75.0 1.9 0.038 1.989 1.951 3 1 yes 1.409 3 4
1 82 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 82 GLN QE 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 84 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 LEU QB 25 no 100.0 97.9 0.001 0.001 0.000 10 0 no 0.121 0 0
1 87 ASN QB 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 87 ASN QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 88 ILE QG 68 yes 100.0 100.0 0.813 0.813 0.000 4 0 no 0.015 0 0
1 89 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLN QG 66 no 15.0 29.2 0.000 0.001 0.001 4 0 no 0.107 0 0
1 90 CYS QB 16 no 100.0 51.2 0.025 0.049 0.024 12 6 no 0.986 0 1
1 92 PRO QB 50 yes 100.0 99.9 0.427 0.427 0.000 6 0 no 0.060 0 0
1 92 PRO QD 83 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 92 PRO QG 100 no 60.0 94.9 0.042 0.045 0.002 1 0 no 0.122 0 0
1 93 ILE QG 48 yes 100.0 90.9 0.682 0.751 0.068 7 2 no 0.670 0 1
1 94 LEU QB 65 yes 95.0 95.5 0.159 0.166 0.007 4 0 no 0.157 0 0
stop_
save_
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