NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
375200 |
1f04   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1f04
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 4.9
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 16.0
_Stereo_assign_list.Model_count 35
_Stereo_assign_list.Total_e_low_states 12.895
_Stereo_assign_list.Total_e_high_states 84.822
_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 VAL QG 25 no 42.9 35.8 0.142 0.396 0.254 17 2 yes 1.026 1 15
1 3 LYS QD 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 3 LYS QG 41 no 68.6 61.2 0.019 0.030 0.012 12 2 no 0.622 0 2
1 4 TYR QB 20 no 100.0 95.7 2.544 2.657 0.113 18 0 no 0.577 0 5
1 5 TYR QB 10 no 100.0 65.8 0.563 0.855 0.292 21 4 yes 0.544 0 31
1 7 LEU QB 36 yes 100.0 83.5 0.988 1.183 0.195 14 8 no 0.545 0 3
1 7 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 8 GLU QB 43 no 100.0 97.2 0.306 0.315 0.009 12 4 no 0.140 0 0
1 8 GLU QG 51 no 100.0 99.9 0.530 0.531 0.001 11 4 no 0.086 0 0
1 9 GLU QB 28 no 100.0 93.1 2.549 2.739 0.189 16 0 no 0.747 0 5
1 11 GLN QB 53 no 100.0 98.1 0.344 0.351 0.007 10 0 no 0.337 0 0
1 12 LYS QB 47 no 68.6 16.7 0.093 0.556 0.463 11 0 yes 1.170 2 24
1 13 HIS QB 22 no 100.0 99.5 0.322 0.324 0.001 18 3 no 0.089 0 0
1 14 ASN QB 45 no 28.6 90.5 0.000 0.000 0.000 12 8 no 0.027 0 0
1 14 ASN QD 72 no 45.7 97.3 0.080 0.083 0.002 5 4 no 0.089 0 0
1 15 ASN QB 69 no 85.7 65.5 0.016 0.024 0.008 6 2 no 0.403 0 0
1 15 ASN QD 78 no 100.0 100.0 0.000 0.000 0.000 2 2 no 0.038 0 0
1 17 LYS QB 50 no 65.7 34.9 0.030 0.087 0.056 11 3 no 0.404 0 0
1 17 LYS QG 57 no 91.4 81.7 0.086 0.105 0.019 9 3 no 0.380 0 0
1 18 SER QB 67 no 28.6 50.9 0.004 0.007 0.004 6 0 no 0.180 0 0
1 20 TRP QB 13 no 100.0 99.7 0.579 0.581 0.002 21 5 no 0.077 0 0
1 21 LEU QB 17 no 100.0 91.0 1.530 1.681 0.151 19 4 no 0.529 0 1
1 21 LEU QD 2 no 100.0 100.0 2.585 2.585 0.000 49 16 no 0.000 0 0
1 22 ILE QG 27 no 100.0 87.5 3.290 3.758 0.468 17 5 yes 0.764 0 35
1 23 LEU QB 12 no 100.0 98.7 0.064 0.065 0.001 21 5 no 0.099 0 0
1 23 LEU QD 5 no 100.0 100.0 2.074 2.074 0.000 37 8 no 0.000 0 0
1 25 TYR QB 21 no 100.0 99.9 0.155 0.156 0.000 18 3 no 0.032 0 0
1 26 LYS QD 49 no 82.9 75.7 0.083 0.109 0.027 11 3 no 0.869 0 4
1 26 LYS QG 55 no 88.6 76.8 0.522 0.680 0.157 10 3 yes 1.301 1 6
1 27 VAL QG 1 no 100.0 100.0 7.421 7.421 0.000 58 14 no 0.000 0 0
1 28 TYR QB 19 no 100.0 100.0 0.640 0.640 0.000 19 7 no 0.000 0 0
1 29 ASP QB 29 no 100.0 100.0 0.671 0.671 0.000 16 2 no 0.012 0 0
1 30 LEU QB 16 no 100.0 98.1 1.102 1.123 0.021 20 8 no 0.171 0 0
1 30 LEU QD 4 no 94.3 88.3 1.667 1.887 0.220 38 10 no 0.859 0 6
1 32 LYS QB 48 no 40.0 8.8 0.026 0.302 0.276 11 2 no 0.963 0 7
1 32 LYS QG 54 no 80.0 12.2 0.031 0.254 0.223 10 2 no 0.583 0 3
1 33 PHE QB 8 no 100.0 72.4 0.910 1.256 0.346 24 6 no 0.566 0 4
1 34 LEU QB 31 no 97.1 89.3 2.173 2.432 0.260 15 7 yes 1.751 2 6
1 34 LEU QD 6 no 80.0 100.0 0.194 0.194 0.000 34 8 no 0.000 0 0
1 35 GLU QB 66 no 68.6 30.2 0.050 0.166 0.116 6 0 no 0.668 0 11
1 36 GLU QB 46 no 100.0 99.1 0.561 0.566 0.005 11 0 no 0.126 0 0
1 36 GLU QG 65 no 100.0 99.8 0.091 0.092 0.000 7 0 no 0.616 0 3
1 37 HIS QB 75 no 82.9 96.9 0.008 0.008 0.000 3 0 no 0.034 0 0
1 38 PRO QB 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLY QA 64 no 11.4 75.3 0.005 0.006 0.001 7 0 no 0.118 0 0
1 41 GLU QB 35 no 82.9 29.9 0.079 0.263 0.184 14 7 no 0.322 0 0
1 43 VAL QG 56 no 82.9 100.0 0.523 0.523 0.000 9 0 no 0.000 0 0
1 44 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 47 GLN QB 18 no 100.0 99.9 2.501 2.504 0.004 19 6 no 0.095 0 0
1 47 GLN QG 30 no 100.0 95.3 0.572 0.601 0.028 16 6 no 0.229 0 0
1 49 GLY QA 23 no 74.3 100.0 0.273 0.273 0.000 18 4 no 0.027 0 0
1 50 GLY QA 68 no 68.6 46.0 0.084 0.182 0.099 6 1 no 0.922 0 6
1 51 ASP QB 77 no 42.9 40.6 0.086 0.212 0.126 2 1 no 0.922 0 7
1 55 ASN QB 37 no 85.7 99.1 0.711 0.718 0.007 13 5 no 0.263 0 0
1 55 ASN QD 71 no 94.3 100.0 0.020 0.020 0.000 6 4 no 0.000 0 0
1 57 GLU QB 33 no 51.4 41.9 0.078 0.186 0.108 14 4 no 0.475 0 0
1 57 GLU QG 42 no 51.4 3.4 0.040 1.183 1.143 12 4 yes 1.720 18 29
1 60 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 HIS QB 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 SER QB 60 no 97.1 86.5 0.001 0.001 0.000 8 0 no 0.161 0 0
1 64 ASP QB 63 no 100.0 57.9 0.040 0.069 0.029 7 0 no 0.285 0 0
1 66 ARG QB 38 no 97.1 70.4 0.353 0.502 0.149 13 6 no 0.798 0 7
1 66 ARG QD 39 no 60.0 28.9 0.207 0.715 0.508 13 8 yes 1.060 7 21
1 66 ARG QG 44 no 65.7 69.8 0.071 0.101 0.031 12 6 no 0.069 0 0
1 67 GLU QB 34 no 100.0 99.7 2.805 2.814 0.009 14 5 no 0.101 0 0
1 67 GLU QG 61 no 100.0 98.0 0.055 0.056 0.001 8 4 no 0.097 0 0
1 68 LEU QB 11 no 100.0 98.0 0.146 0.149 0.003 21 5 no 0.126 0 0
1 68 LEU QD 15 no 100.0 100.0 0.582 0.582 0.000 20 4 no 0.000 0 0
1 70 LYS QG 62 no 62.9 6.2 0.032 0.523 0.491 7 0 yes 1.415 6 17
1 73 ILE QG 14 no 100.0 57.1 2.309 4.044 1.735 20 0 yes 1.530 24 59
1 74 ILE QG 7 yes 100.0 99.8 0.388 0.389 0.001 28 5 no 0.085 0 0
1 75 GLY QA 32 no 57.1 12.1 0.128 1.053 0.925 14 2 no 0.693 0 5
1 76 GLU QB 24 no 28.6 3.3 0.028 0.860 0.831 17 2 yes 1.024 4 34
1 77 LEU QD 3 no 100.0 100.0 7.713 7.713 0.000 40 11 no 0.545 0 3
1 78 HIS QB 9 no 100.0 99.9 4.161 4.164 0.003 23 0 no 0.103 0 0
1 79 PRO QB 59 yes 100.0 93.8 4.059 4.327 0.268 8 0 yes 0.647 0 21
1 80 ASP QB 58 yes 100.0 96.6 0.208 0.215 0.007 8 0 no 0.348 0 0
1 81 ASP QB 26 no 100.0 87.8 7.812 8.900 1.088 17 5 no 0.166 0 0
1 82 ARG QB 40 no 51.4 40.1 0.815 2.033 1.218 12 0 yes 1.624 18 25
stop_
save_
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