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 |
|
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653047 |
6tj3   |
34459 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6tj3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_Stereo_assign_list.Swap_count 20
_Stereo_assign_list.Swap_percentage 21.5
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 18.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 12.224
_Stereo_assign_list.Total_e_high_states 68.326
_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 QG 72 no 30.0 36.3 0.121 0.333 0.213 3 1 no 0.334 0 0
1 3 SER QB 40 yes 90.0 79.0 0.739 0.936 0.196 6 1 yes 1.004 1 2
1 4 ASP QB 71 yes 100.0 100.0 0.303 0.303 0.000 3 0 no 0.000 0 0
1 5 MET QG 57 no 30.0 28.0 0.115 0.412 0.297 4 0 yes 1.049 1 4
1 6 GLU QG 93 no 100.0 97.4 0.091 0.093 0.002 1 1 no 0.229 0 0
1 7 GLU QG 70 no 40.0 25.4 0.018 0.069 0.051 3 0 no 0.373 0 0
1 8 LYS QB 87 no 80.0 50.9 0.088 0.174 0.085 2 2 no 0.695 0 1
1 8 LYS QG 63 no 80.0 40.0 0.069 0.174 0.104 4 2 no 0.695 0 1
1 9 PHE QB 34 no 100.0 100.0 0.024 0.024 0.000 6 0 no 0.000 0 0
1 10 ARG QD 52 no 60.0 53.5 0.026 0.049 0.023 5 3 no 0.482 0 0
1 10 ARG QG 64 no 70.0 15.1 0.002 0.012 0.010 4 4 no 0.141 0 0
1 11 GLU QB 47 yes 90.0 81.6 0.822 1.007 0.186 5 1 no 0.921 0 3
1 11 GLU QG 82 no 80.0 78.5 0.752 0.958 0.206 2 0 yes 1.070 1 2
1 13 PHE QB 8 yes 100.0 100.0 1.419 1.419 0.000 11 0 no 0.027 0 0
1 14 ILE QG 19 yes 100.0 100.0 0.145 0.145 0.000 9 0 no 0.000 0 0
1 15 LEU QD 15 no 60.0 22.4 0.105 0.467 0.362 10 1 no 0.813 0 5
1 17 SER QB 69 no 40.0 15.0 0.018 0.118 0.101 3 0 no 0.814 0 2
1 19 CYS QB 68 no 20.0 44.4 0.001 0.003 0.001 3 0 no 0.106 0 0
1 20 SER QB 91 no 70.0 53.4 0.008 0.015 0.007 1 0 no 0.380 0 0
1 22 HIS QB 21 no 100.0 100.0 0.012 0.012 0.000 8 0 no 0.294 0 0
1 23 ILE QG 13 yes 100.0 99.9 1.253 1.254 0.001 10 0 no 0.063 0 0
1 24 GLU QB 20 yes 100.0 100.0 0.835 0.835 0.000 9 3 no 0.009 0 0
1 24 GLU QG 9 yes 80.0 67.2 0.658 0.979 0.322 11 2 yes 1.061 1 2
1 25 MET QB 62 yes 90.0 97.3 0.321 0.329 0.009 4 2 no 0.210 0 0
1 25 MET QG 51 no 40.0 23.3 0.118 0.507 0.389 5 2 no 0.465 0 0
1 26 TYR QB 39 no 90.0 10.3 0.005 0.044 0.039 6 1 no 0.256 0 0
1 27 LYS QB 18 no 90.0 96.3 1.917 1.991 0.074 10 4 no 0.459 0 0
1 27 LYS QD 38 no 70.0 97.6 0.160 0.164 0.004 6 1 no 0.129 0 0
1 27 LYS QG 12 no 70.0 78.8 0.194 0.247 0.052 11 4 no 0.606 0 3
1 28 PHE QB 7 no 100.0 100.0 0.041 0.041 0.000 12 2 no 0.508 0 1
1 29 PHE QB 60 no 100.0 100.0 0.001 0.001 0.000 4 1 no 0.078 0 0
1 30 GLU QB 84 yes 90.0 90.5 0.446 0.493 0.047 2 1 no 0.645 0 1
1 30 GLU QG 27 no 80.0 18.2 0.033 0.184 0.150 7 1 yes 1.125 1 1
1 31 LEU QB 5 yes 100.0 100.0 0.992 0.992 0.000 13 3 no 0.000 0 0
1 31 LEU QD 1 no 80.0 77.4 6.425 8.301 1.876 31 3 yes 1.793 8 12
1 32 MET QB 67 no 80.0 44.9 0.081 0.181 0.100 3 0 no 0.814 0 3
1 32 MET QG 66 no 30.0 62.9 0.001 0.001 0.000 3 0 no 0.055 0 0
1 33 ASN QB 37 yes 100.0 75.8 1.618 2.133 0.515 6 1 yes 2.086 1 2
1 33 ASN QD 28 no 100.0 66.1 0.515 0.778 0.264 7 2 yes 1.567 1 1
1 35 PHE QB 33 no 100.0 95.4 0.159 0.167 0.008 6 0 no 0.162 0 0
1 36 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ILE QG 17 yes 100.0 99.3 0.115 0.116 0.001 10 3 no 0.057 0 0
1 39 LEU QB 22 no 50.0 33.8 0.013 0.039 0.026 8 2 no 0.335 0 0
1 39 LEU QD 2 no 80.0 68.4 1.678 2.452 0.774 23 9 yes 1.178 3 9
1 41 ASN QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 GLU QB 42 no 100.0 79.5 1.092 1.373 0.281 6 2 no 0.083 0 0
1 43 GLU QG 65 no 100.0 99.9 0.002 0.002 0.000 3 0 no 0.143 0 0
1 44 LYS QD 61 no 80.0 81.1 0.432 0.533 0.101 4 2 no 0.646 0 2
1 44 LYS QE 75 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 44 LYS QG 32 no 40.0 52.4 0.498 0.951 0.453 6 0 yes 1.087 1 6
1 47 LEU QB 59 yes 90.0 80.4 0.215 0.267 0.052 4 1 no 0.697 0 1
1 47 LEU QD 3 no 90.0 88.3 9.362 10.603 1.241 22 6 yes 1.731 2 6
1 48 PRO QB 30 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 48 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 48 PRO QG 44 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 49 ASN QB 50 no 80.0 70.7 0.295 0.418 0.123 5 2 no 0.741 0 2
1 49 ASN QD 74 yes 90.0 98.5 0.262 0.266 0.004 3 2 no 0.109 0 0
1 50 ASP QB 45 no 40.0 77.6 0.620 0.799 0.179 5 0 yes 1.840 3 3
1 51 ILE QG 6 no 100.0 100.0 0.006 0.006 0.000 12 0 no 0.238 0 0
1 52 ASN QB 11 no 90.0 86.1 0.292 0.339 0.047 11 4 no 0.488 0 0
1 52 ASN QD 31 no 60.0 96.9 0.772 0.797 0.025 7 4 yes 1.325 4 6
1 53 MET QB 25 yes 100.0 100.0 0.300 0.300 0.000 8 3 no 0.000 0 0
1 53 MET QG 24 no 90.0 89.2 0.810 0.908 0.098 8 3 no 0.164 0 0
1 55 TYR QB 36 no 100.0 79.6 0.054 0.068 0.014 6 1 no 0.163 0 0
1 56 TRP QB 35 no 100.0 99.6 1.328 1.333 0.005 6 1 no 0.082 0 0
1 57 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 57 LEU QD 4 no 90.0 84.4 10.892 12.912 2.020 17 4 yes 2.311 6 11
1 58 ASN QB 49 no 100.0 100.0 0.062 0.062 0.000 5 2 no 0.000 0 0
1 58 ASN QD 86 no 60.0 100.0 0.031 0.031 0.000 2 2 no 0.000 0 0
1 59 PHE QB 14 no 100.0 99.7 1.842 1.849 0.006 10 1 no 0.157 0 0
1 61 LYS QB 48 no 50.0 84.9 0.491 0.579 0.088 5 2 yes 1.404 1 8
1 61 LYS QE 83 no 90.0 74.6 0.047 0.063 0.016 2 1 no 0.523 0 2
1 61 LYS QG 16 no 70.0 37.9 0.156 0.411 0.255 10 3 no 0.625 0 1
1 62 LYS QB 10 yes 100.0 99.4 0.735 0.739 0.005 11 4 no 0.161 0 0
1 62 LYS QG 23 yes 100.0 99.8 0.335 0.336 0.001 8 3 no 0.068 0 0
1 64 TYR QB 56 no 70.0 70.3 0.468 0.666 0.197 4 0 yes 1.321 3 5
1 65 ASN QB 55 no 100.0 45.0 0.002 0.005 0.003 4 0 no 0.201 0 0
1 67 GLU QB 58 yes 100.0 74.7 0.399 0.535 0.136 4 1 no 0.477 0 0
1 67 GLU QG 46 no 70.0 35.1 0.060 0.172 0.112 5 1 no 0.477 0 0
1 68 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 PRO QB 78 no 100.0 100.0 0.009 0.009 0.000 2 0 no 0.191 0 0
1 69 PRO QD 53 no 100.0 100.0 0.042 0.042 0.000 4 0 no 0.482 0 0
1 69 PRO QG 92 no 30.0 51.8 0.032 0.062 0.030 1 1 no 0.000 0 0
1 70 PHE QB 41 yes 90.0 96.0 1.290 1.343 0.053 6 2 no 0.686 0 1
1 71 LYS QB 73 no 70.0 42.4 0.039 0.093 0.053 3 2 no 0.625 0 1
1 71 LYS QD 77 no 100.0 96.8 0.060 0.062 0.002 2 0 no 0.785 0 1
1 71 LYS QG 76 no 100.0 100.0 0.010 0.010 0.000 2 0 no 0.315 0 0
1 72 HIS QB 85 no 60.0 95.3 0.043 0.045 0.002 2 2 no 0.108 0 0
1 73 ILE QG 43 no 100.0 100.0 0.003 0.003 0.000 6 3 no 0.186 0 0
1 74 ASN QB 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 ASN QD 88 no 70.0 67.1 0.256 0.381 0.125 1 0 yes 1.096 2 4
stop_
save_
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