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 |
|
|
460041 |
1ufn   |
10065 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ufn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_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 0.068
_Stereo_assign_list.Total_e_high_states 322.728
_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 ASN QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 11 VAL QG 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 15 PRO QB 103 no 100.0 100.0 0.324 0.324 0.000 3 0 no 0.000 0 0
1 15 PRO QD 107 no 100.0 100.0 0.818 0.818 0.000 2 0 no 0.000 0 0
1 17 LEU QB 44 no 100.0 100.0 5.288 5.289 0.000 17 13 no 0.012 0 0
1 17 LEU QD 6 no 100.0 100.0 15.396 15.396 0.000 30 21 no 0.030 0 0
1 18 PRO QB 106 no 100.0 100.0 0.085 0.085 0.000 2 0 no 0.000 0 0
1 18 PRO QD 40 no 100.0 100.0 1.574 1.574 0.000 18 13 no 0.014 0 0
1 18 PRO QG 76 no 100.0 100.0 0.513 0.513 0.000 8 5 no 0.002 0 0
1 19 VAL QG 1 no 100.0 100.0 37.104 37.104 0.000 40 10 no 0.019 0 0
1 21 CYS QB 15 no 100.0 100.0 7.975 7.975 0.000 23 2 no 0.029 0 0
1 22 GLY QA 71 no 100.0 100.0 2.203 2.203 0.000 9 0 no 0.020 0 0
1 23 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 25 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.031 0 0
1 25 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.009 0 0
1 26 GLY QA 45 no 100.0 100.0 2.670 2.670 0.000 16 1 no 0.002 0 0
1 28 LEU QB 10 no 100.0 100.0 8.571 8.572 0.001 26 13 no 0.042 0 0
1 28 LEU QD 4 no 100.0 100.0 35.314 35.314 0.000 32 12 no 0.032 0 0
1 29 PHE QB 19 no 100.0 100.0 4.663 4.663 0.000 22 8 no 0.019 0 0
1 30 GLN QB 48 no 100.0 100.0 3.396 3.397 0.001 16 5 no 0.067 0 0
1 30 GLN QE 29 no 100.0 99.9 3.566 3.569 0.004 21 9 no 0.085 0 0
1 30 GLN QG 5 no 100.0 100.0 4.611 4.611 0.000 30 11 no 0.030 0 0
1 31 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 LYS QB 36 no 100.0 100.0 2.216 2.216 0.000 19 10 no 0.000 0 0
1 32 LYS QD 26 no 100.0 100.0 3.122 3.122 0.000 21 7 no 0.022 0 0
1 32 LYS QG 68 no 100.0 100.0 4.620 4.620 0.000 10 3 no 0.017 0 0
1 33 LEU QB 18 no 100.0 99.8 5.505 5.514 0.009 22 8 no 0.146 0 0
1 33 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 22 10 no 0.004 0 0
1 34 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 35 GLN QB 42 no 100.0 100.0 1.149 1.149 0.000 17 3 no 0.053 0 0
1 35 GLN QE 82 no 45.0 98.4 0.129 0.131 0.002 7 3 no 0.160 0 0
1 35 GLN QG 85 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.182 0 0
1 36 GLY QA 66 no 100.0 100.0 0.643 0.643 0.000 10 0 no 0.000 0 0
1 38 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 40 LYS QB 57 no 100.0 100.0 2.022 2.023 0.000 14 6 no 0.035 0 0
1 40 LYS QD 58 no 100.0 100.0 1.051 1.051 0.000 13 3 no 0.035 0 0
1 40 LYS QG 67 no 100.0 100.0 0.159 0.159 0.000 10 2 no 0.021 0 0
1 41 CYS QB 3 no 100.0 100.0 1.116 1.116 0.000 32 12 no 0.022 0 0
1 42 ILE QG 46 no 100.0 100.0 1.352 1.352 0.000 16 3 no 0.000 0 0
1 43 GLN QB 37 no 100.0 100.0 6.088 6.088 0.000 18 2 no 0.015 0 0
1 43 GLN QE 54 no 100.0 100.0 2.291 2.291 0.000 15 9 no 0.000 0 0
1 43 GLN QG 33 no 100.0 100.0 4.326 4.326 0.000 19 8 no 0.000 0 0
1 44 ASN QB 22 no 100.0 100.0 4.525 4.525 0.000 21 3 no 0.029 0 0
1 44 ASN QD 28 no 100.0 100.0 2.691 2.691 0.000 21 9 no 0.024 0 0
1 45 GLU QG 73 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 47 GLY QA 53 no 100.0 100.0 3.590 3.590 0.000 15 9 no 0.008 0 0
1 48 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.011 0 0
1 49 TRP QB 25 no 100.0 100.0 8.194 8.195 0.000 21 7 no 0.021 0 0
1 50 LEU QB 12 no 100.0 100.0 7.063 7.063 0.000 25 9 no 0.056 0 0
1 50 LEU QD 39 no 0.0 0.0 0.000 0.000 0.000 18 10 no 0.026 0 0
1 52 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.038 0 0
1 53 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 54 GLU QB 23 no 100.0 100.0 1.472 1.472 0.001 21 4 no 0.060 0 0
1 55 PHE QB 17 no 100.0 100.0 3.378 3.379 0.000 22 3 no 0.031 0 0
1 56 LEU QB 16 no 100.0 100.0 4.547 4.547 0.001 23 6 no 0.047 0 0
1 56 LEU QD 8 no 0.0 0.0 0.000 0.000 0.000 26 10 no 0.017 0 0
1 57 ASN QB 21 no 100.0 99.9 1.977 1.978 0.001 21 3 no 0.081 0 0
1 57 ASN QD 90 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 58 GLU QB 49 no 100.0 100.0 5.108 5.108 0.000 15 1 no 0.048 0 0
1 58 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 59 GLY QA 55 no 100.0 100.0 2.330 2.330 0.000 14 1 no 0.029 0 0
1 60 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ARG QB 7 no 100.0 100.0 4.458 4.458 0.001 28 13 no 0.047 0 0
1 61 ARG QD 78 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.045 0 0
1 64 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.020 0 0
1 66 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 TRP QB 11 no 100.0 100.0 4.010 4.011 0.000 25 7 no 0.069 0 0
1 68 LYS QB 56 no 100.0 100.0 3.528 3.528 0.000 14 5 no 0.000 0 0
1 68 LYS QE 93 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 68 LYS QG 14 no 100.0 100.0 4.361 4.362 0.000 24 6 no 0.042 0 0
1 69 GLY QA 62 no 100.0 100.0 2.147 2.147 0.000 11 3 no 0.007 0 0
1 70 VAL QG 2 no 100.0 100.0 6.864 6.865 0.000 39 20 no 0.069 0 0
1 71 ILE QG 31 no 100.0 100.0 4.550 4.550 0.000 19 5 no 0.004 0 0
1 72 ARG QB 32 no 100.0 100.0 4.055 4.055 0.000 19 6 no 0.019 0 0
1 72 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.016 0 0
1 72 ARG QG 65 no 100.0 100.0 3.708 3.708 0.000 10 0 no 0.017 0 0
1 73 CYS QB 52 no 100.0 100.0 2.511 2.511 0.000 15 7 no 0.012 0 0
1 74 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.045 0 0
1 74 ASN QD 70 no 100.0 100.0 1.796 1.796 0.000 10 8 no 0.008 0 0
1 75 GLY QA 81 no 100.0 100.0 3.796 3.796 0.000 7 2 no 0.003 0 0
1 76 GLU QB 38 no 100.0 100.0 6.636 6.637 0.000 18 7 no 0.045 0 0
1 76 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.044 0 0
1 78 LEU QB 24 no 100.0 100.0 4.133 4.133 0.000 21 7 no 0.008 0 0
1 78 LEU QD 63 no 100.0 98.9 1.778 1.799 0.021 11 5 no 0.303 0 0
1 79 ARG QB 51 no 100.0 100.0 2.921 2.921 0.000 15 7 no 0.022 0 0
1 79 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.011 0 0
1 79 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 HIS QB 13 no 100.0 100.0 5.096 5.096 0.000 25 10 no 0.013 0 0
1 81 LEU QB 35 no 100.0 100.0 6.295 6.295 0.000 19 9 no 0.023 0 0
1 81 LEU QD 9 no 100.0 100.0 15.187 15.187 0.000 26 11 no 0.007 0 0
1 82 GLU QB 41 no 100.0 100.0 2.966 2.966 0.000 17 3 no 0.015 0 0
1 82 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 83 GLN QB 47 no 100.0 100.0 4.156 4.156 0.000 16 4 no 0.025 0 0
1 83 GLN QE 64 no 100.0 100.0 0.194 0.194 0.000 11 8 no 0.004 0 0
1 83 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.001 0 0
1 84 LYS QB 43 no 100.0 100.0 3.274 3.274 0.000 17 4 no 0.018 0 0
1 84 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 85 GLY QA 80 no 100.0 100.0 0.718 0.718 0.000 7 1 no 0.005 0 0
1 86 LEU QB 60 no 100.0 100.0 2.384 2.384 0.000 12 5 no 0.023 0 0
1 86 LEU QD 34 no 100.0 100.0 5.056 5.056 0.000 19 9 no 0.068 0 0
1 87 LEU QB 27 no 100.0 100.0 0.658 0.658 0.000 21 8 no 0.014 0 0
1 87 LEU QD 50 no 40.0 90.9 0.207 0.227 0.021 15 5 no 0.303 0 0
1 88 PHE QB 95 no 100.0 100.0 0.484 0.484 0.000 4 0 no 0.019 0 0
1 89 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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