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 |
|
|
582659 |
2mtl   |
25165 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mtl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 106
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 0.176
_Stereo_assign_list.Total_e_high_states 162.260
_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 3 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 MET QB 42 no 100.0 99.5 1.036 1.042 0.005 17 4 no 0.128 0 0
1 5 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 ILE QG 14 no 100.0 100.0 0.593 0.593 0.000 29 6 no 0.013 0 0
1 7 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.036 0 0
1 7 ARG QD 83 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 7 ARG QG 72 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.166 0 0
1 9 ARG QB 48 no 100.0 0.0 0.000 0.019 0.019 16 0 no 0.227 0 0
1 10 GLY QA 16 no 100.0 99.9 0.089 0.089 0.000 25 6 no 0.048 0 0
1 11 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 13 7 no 0.000 0 0
1 12 ASP QB 88 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.278 0 0
1 13 LEU QB 43 no 100.0 99.7 0.246 0.247 0.001 17 6 no 0.118 0 0
1 13 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 14 GLU QB 57 no 100.0 100.0 0.763 0.763 0.000 15 4 no 0.000 0 0
1 14 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 LEU QB 35 no 100.0 99.8 0.181 0.181 0.000 19 10 no 0.076 0 0
1 16 LEU QD 4 no 100.0 100.0 7.791 7.791 0.000 54 19 no 0.001 0 0
1 17 GLU QB 87 no 85.0 100.0 0.192 0.192 0.000 8 0 no 0.000 0 0
1 17 GLU QG 89 no 100.0 0.0 0.000 0.009 0.009 8 2 no 0.223 0 0
1 18 LYS QB 19 no 100.0 100.0 1.524 1.524 0.000 23 8 no 0.000 0 0
1 18 LYS QD 51 no 100.0 98.4 1.150 1.169 0.019 16 4 no 0.270 0 0
1 18 LYS QE 54 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.068 0 0
1 18 LYS QG 38 no 95.0 99.8 0.309 0.310 0.000 18 5 no 0.079 0 0
1 20 LEU QB 34 no 85.0 100.0 0.158 0.158 0.000 19 6 no 0.000 0 0
1 20 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 30 12 no 0.015 0 0
1 21 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 22 GLU QB 66 no 100.0 100.0 0.047 0.047 0.000 14 5 no 0.000 0 0
1 22 GLU QG 33 no 100.0 100.0 0.626 0.626 0.000 19 6 no 0.000 0 0
1 23 MET QB 22 no 100.0 100.0 0.355 0.355 0.000 21 2 no 0.000 0 0
1 23 MET QG 9 no 100.0 99.1 0.147 0.148 0.001 38 7 no 0.128 0 0
1 24 ILE QG 32 no 100.0 100.0 0.125 0.125 0.000 19 6 no 0.000 0 0
1 25 ARG QB 52 no 100.0 99.8 0.812 0.814 0.002 16 5 no 0.196 0 0
1 25 ARG QD 67 no 50.0 99.7 0.270 0.271 0.001 14 6 no 0.089 0 0
1 25 ARG QG 81 no 10.0 100.0 0.015 0.015 0.000 10 2 no 0.000 0 0
1 26 GLN QB 39 no 100.0 100.0 0.318 0.318 0.000 18 6 no 0.000 0 0
1 26 GLN QE 24 no 100.0 99.2 0.285 0.288 0.002 21 12 no 0.196 0 0
1 26 GLN QG 23 no 100.0 100.0 0.815 0.815 0.000 21 5 no 0.007 0 0
1 28 ARG QB 49 no 100.0 100.0 0.510 0.510 0.000 16 2 no 0.000 0 0
1 28 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 28 ARG QG 25 no 100.0 99.6 4.270 4.288 0.017 20 4 no 0.199 0 0
1 29 LYS QD 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 30 PHE QB 76 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 32 GLY QA 50 no 100.0 99.9 1.106 1.107 0.001 16 4 no 0.067 0 0
1 34 VAL QG 8 no 100.0 99.8 6.637 6.652 0.016 39 9 no 0.199 0 0
1 36 TYR QB 45 no 100.0 99.9 0.212 0.212 0.000 17 9 no 0.042 0 0
1 38 LEU QB 92 no 65.0 100.0 0.138 0.138 0.000 7 4 no 0.000 0 0
1 38 LEU QD 10 no 100.0 99.9 12.200 12.217 0.018 38 15 no 0.191 0 0
1 39 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 40 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ASN QB 37 no 60.0 100.0 0.157 0.158 0.000 18 5 no 0.006 0 0
1 41 ASN QD 40 no 70.0 99.1 0.092 0.092 0.001 18 9 no 0.118 0 0
1 42 ASP QB 74 no 100.0 0.0 0.000 0.003 0.003 12 2 no 0.198 0 0
1 43 LEU QB 15 no 45.0 100.0 0.043 0.043 0.000 27 11 no 0.000 0 0
1 43 LEU QD 3 no 100.0 100.0 22.785 22.786 0.001 62 25 no 0.128 0 0
1 44 GLU QB 55 no 30.0 100.0 0.014 0.014 0.000 15 1 no 0.000 0 0
1 44 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 45 ILE QG 29 no 80.0 100.0 0.045 0.045 0.000 19 3 no 0.000 0 0
1 46 ARG QB 68 no 15.0 100.0 0.012 0.012 0.000 13 4 no 0.000 0 0
1 46 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 47 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 19 1 no 0.000 0 0
1 49 GLY QA 85 no 100.0 100.0 0.840 0.840 0.000 9 3 no 0.000 0 0
1 50 VAL QG 7 no 100.0 100.0 6.153 6.155 0.001 40 14 no 0.102 0 0
1 51 PRO QB 77 no 100.0 100.0 2.425 2.426 0.001 11 5 no 0.097 0 0
1 51 PRO QD 44 no 100.0 99.9 1.332 1.334 0.002 17 7 no 0.128 0 0
1 51 PRO QG 91 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.095 0 0
1 52 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLN QB 84 no 100.0 100.0 0.038 0.038 0.000 10 5 no 0.000 0 0
1 53 GLN QE 60 no 100.0 99.9 3.365 3.368 0.002 15 8 no 0.103 0 0
1 53 GLN QG 69 no 100.0 24.3 0.000 0.000 0.000 13 5 no 0.025 0 0
1 54 VAL QG 5 no 100.0 100.0 15.979 15.980 0.001 51 24 no 0.084 0 0
1 55 ARG QB 80 no 100.0 99.7 1.106 1.109 0.003 10 1 no 0.174 0 0
1 55 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.035 0 0
1 55 ARG QG 73 no 100.0 100.0 0.523 0.523 0.000 12 2 no 0.053 0 0
1 56 LYS QB 61 no 100.0 100.0 0.304 0.304 0.000 14 0 no 0.000 0 0
1 56 LYS QG 47 no 100.0 99.5 0.193 0.194 0.001 16 0 no 0.084 0 0
1 57 GLU QB 56 no 100.0 100.0 0.094 0.094 0.000 15 4 no 0.000 0 0
1 58 LEU QB 21 no 100.0 99.9 0.201 0.201 0.000 22 6 no 0.046 0 0
1 58 LEU QD 6 no 100.0 100.0 18.522 18.525 0.003 50 19 no 0.174 0 0
1 60 LYS QB 62 no 100.0 99.9 0.953 0.954 0.001 14 1 no 0.095 0 0
1 60 LYS QG 63 no 95.0 97.4 0.207 0.212 0.006 14 2 no 0.332 0 0
1 61 GLU QB 59 no 100.0 100.0 0.931 0.931 0.000 15 6 no 0.000 0 0
1 63 GLU QB 64 no 100.0 99.1 0.608 0.614 0.006 14 3 no 0.332 0 0
1 63 GLU QG 17 no 95.0 99.8 0.685 0.686 0.001 24 4 no 0.170 0 0
1 64 ARG QB 58 no 100.0 99.6 0.245 0.246 0.001 15 6 no 0.129 0 0
1 64 ARG QD 53 no 100.0 100.0 0.872 0.872 0.000 16 7 no 0.000 0 0
1 64 ARG QG 65 no 15.0 100.0 0.004 0.004 0.000 14 4 no 0.000 0 0
1 65 LEU QB 11 no 100.0 99.5 0.361 0.362 0.002 33 7 no 0.100 0 0
1 65 LEU QD 2 no 100.0 100.0 19.559 19.559 0.000 63 24 no 0.059 0 0
1 67 LYS QG 46 no 10.0 63.0 0.001 0.001 0.000 16 0 no 0.070 0 0
1 68 GLU QB 18 no 100.0 100.0 0.669 0.669 0.000 24 6 no 0.000 0 0
1 68 GLU QG 31 no 100.0 100.0 1.121 1.121 0.000 19 4 no 0.000 0 0
1 69 PHE QB 20 no 100.0 99.5 0.489 0.491 0.002 22 4 no 0.113 0 0
1 70 ASN QB 28 no 100.0 100.0 0.137 0.137 0.000 19 2 no 0.000 0 0
1 70 ASN QD 99 no 100.0 100.0 0.042 0.042 0.000 5 2 no 0.000 0 0
1 71 ILE QG 12 no 100.0 100.0 0.821 0.821 0.000 31 4 no 0.039 0 0
1 73 VAL QG 1 no 100.0 99.9 13.897 13.905 0.008 67 9 no 0.170 0 0
1 75 TYR QB 26 no 40.0 100.0 0.029 0.029 0.000 20 5 no 0.000 0 0
1 77 ILE QG 41 no 100.0 100.0 2.504 2.505 0.001 17 0 no 0.076 0 0
1 78 ARG QB 78 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.083 0 0
1 79 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 81 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 81 LEU QD 30 no 100.0 99.2 0.805 0.812 0.007 19 4 no 0.257 0 0
1 82 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 HIS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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