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 |
|
|
399917 |
1uhf   |
5867 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1uhf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_Stereo_assign_list.Swap_count 32
_Stereo_assign_list.Swap_percentage 39.0
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 11.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 14.481
_Stereo_assign_list.Total_e_high_states 207.473
_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 7 GLY QA 82 no 20.0 80.6 0.000 0.000 0.000 1 0 no 0.009 0 0
1 8 GLY QA 35 no 100.0 72.6 2.191 3.020 0.829 12 4 no 0.647 0 2
1 9 GLU QB 42 yes 100.0 100.0 0.737 0.737 0.000 11 3 no 0.000 0 0
1 9 GLU QG 78 yes 85.0 81.1 0.232 0.286 0.054 3 1 no 0.647 0 2
1 10 GLU QB 19 no 100.0 98.7 1.429 1.448 0.019 16 10 no 0.570 0 1
1 10 GLU QG 69 yes 80.0 69.1 1.099 1.590 0.491 5 3 yes 1.138 2 7
1 11 TYR QB 8 no 100.0 99.9 1.968 1.971 0.003 19 6 no 0.069 0 0
1 12 ILE QG 29 no 100.0 92.6 0.919 0.992 0.073 13 4 no 0.655 0 4
1 14 LEU QB 33 no 100.0 100.0 0.657 0.657 0.000 12 1 no 0.000 0 0
1 14 LEU QD 4 yes 100.0 92.5 5.880 6.360 0.479 24 9 yes 1.296 5 8
1 15 TYR QB 43 no 100.0 100.0 2.328 2.328 0.000 11 5 no 0.000 0 0
1 16 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 16 PRO QD 38 yes 100.0 99.9 0.286 0.286 0.000 12 7 no 0.036 0 0
1 16 PRO QG 76 yes 100.0 100.0 1.460 1.460 0.000 4 2 no 0.000 0 0
1 17 TYR QB 24 no 100.0 100.0 3.480 3.480 0.000 14 2 no 0.022 0 0
1 18 SER QB 61 no 80.0 62.2 0.002 0.003 0.001 6 0 no 0.117 0 0
1 19 SER QB 21 no 80.0 93.8 0.239 0.255 0.016 15 4 no 0.360 0 0
1 20 VAL QG 41 no 100.0 99.9 3.188 3.191 0.003 11 3 no 0.158 0 0
1 21 GLU QB 37 no 100.0 100.0 1.294 1.294 0.000 12 7 no 0.001 0 0
1 21 GLU QG 57 no 70.0 44.1 0.008 0.018 0.010 7 4 no 0.475 0 0
1 22 PRO QB 81 no 100.0 82.8 0.005 0.006 0.001 2 0 no 0.107 0 0
1 22 PRO QD 47 no 70.0 100.0 0.044 0.044 0.000 10 5 no 0.017 0 0
1 22 PRO QG 80 yes 100.0 94.3 0.269 0.285 0.016 2 0 no 0.180 0 0
1 24 ASP QB 15 yes 100.0 100.0 1.113 1.113 0.000 17 7 no 0.025 0 0
1 25 LEU QB 6 yes 100.0 80.2 5.513 6.874 1.360 21 10 no 0.003 0 0
1 25 LEU QD 2 yes 100.0 99.9 40.721 40.773 0.052 41 16 no 0.173 0 0
1 27 PHE QB 20 yes 100.0 100.0 2.343 2.343 0.000 15 4 no 0.019 0 0
1 29 GLU QB 14 yes 100.0 25.7 0.557 2.164 1.607 17 5 no 0.038 0 0
1 29 GLU QG 39 no 100.0 98.9 0.232 0.235 0.003 11 1 no 0.066 0 0
1 30 GLY QA 63 yes 100.0 100.0 0.444 0.444 0.000 6 1 no 0.004 0 0
1 31 GLU QB 40 yes 100.0 100.0 1.894 1.894 0.000 11 3 no 0.013 0 0
1 31 GLU QG 17 yes 85.0 37.2 0.517 1.388 0.871 16 2 no 0.655 0 6
1 32 GLU QB 79 yes 100.0 99.9 0.303 0.304 0.000 2 0 no 0.054 0 0
1 32 GLU QG 22 yes 100.0 100.0 1.469 1.469 0.000 15 6 no 0.036 0 0
1 33 ILE QG 18 no 100.0 100.0 0.772 0.772 0.000 16 7 no 0.009 0 0
1 34 LEU QB 9 yes 100.0 79.3 5.336 6.727 1.390 19 7 yes 1.425 14 15
1 34 LEU QD 16 no 100.0 88.6 7.395 8.347 0.952 17 10 yes 1.044 1 14
1 35 VAL QG 1 yes 100.0 99.4 33.650 33.837 0.187 44 18 no 0.020 0 0
1 37 GLN QB 60 yes 90.0 93.0 0.555 0.598 0.042 6 0 no 0.439 0 0
1 37 GLN QG 52 yes 75.0 71.2 0.739 1.039 0.300 8 0 yes 1.416 3 3
1 38 LYS QB 46 no 100.0 99.8 0.077 0.077 0.000 10 3 no 0.020 0 0
1 38 LYS QD 74 yes 100.0 100.0 1.322 1.322 0.000 4 1 no 0.008 0 0
1 38 LYS QE 44 no 100.0 100.0 2.022 2.022 0.000 11 7 no 0.016 0 0
1 38 LYS QG 30 yes 100.0 100.0 0.736 0.736 0.000 13 5 no 0.012 0 0
1 39 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLY QA 73 no 100.0 90.3 0.848 0.939 0.091 4 1 no 0.454 0 0
1 41 GLU QB 53 no 60.0 46.1 0.062 0.134 0.072 8 1 no 0.454 0 0
1 41 GLU QG 66 no 60.0 47.6 0.076 0.160 0.084 5 0 no 0.995 0 1
1 42 TRP QB 27 yes 100.0 100.0 0.515 0.515 0.000 13 0 no 0.001 0 0
1 43 TRP QB 25 no 100.0 100.0 0.039 0.039 0.000 14 4 no 0.288 0 0
1 45 GLY QA 5 no 100.0 100.0 5.823 5.824 0.000 22 7 no 0.037 0 0
1 46 SER QB 28 no 60.0 19.5 0.540 2.775 2.235 13 4 yes 1.341 12 35
1 47 ILE QG 13 yes 100.0 100.0 0.103 0.103 0.000 17 5 no 0.000 0 0
1 48 GLY QA 62 yes 95.0 97.3 0.396 0.407 0.011 6 1 no 0.471 0 0
1 49 ASP QB 75 no 55.0 67.2 0.693 1.031 0.339 4 2 no 0.585 0 1
1 50 ARG QB 12 no 100.0 91.5 0.110 0.120 0.010 17 5 no 0.379 0 0
1 50 ARG QD 50 no 75.0 13.6 0.112 0.824 0.712 9 4 yes 1.668 5 5
1 50 ARG QG 54 no 60.0 86.6 1.068 1.233 0.166 8 4 yes 2.297 7 18
1 51 SER QB 67 no 20.0 58.1 0.165 0.283 0.119 5 1 no 0.993 0 8
1 52 GLY QA 34 yes 100.0 100.0 0.214 0.214 0.000 12 4 no 0.000 0 0
1 53 ILE QG 49 yes 100.0 100.0 0.559 0.559 0.000 9 0 no 0.000 0 0
1 54 PHE QB 23 yes 100.0 100.0 1.518 1.518 0.000 15 8 no 0.022 0 0
1 55 PRO QB 45 no 90.0 99.9 0.415 0.416 0.000 10 1 no 0.062 0 0
1 55 PRO QD 11 yes 100.0 89.4 1.395 1.560 0.165 18 6 no 0.015 0 0
1 55 PRO QG 32 no 100.0 100.0 2.062 2.062 0.000 12 1 no 0.021 0 0
1 56 SER QB 10 no 100.0 100.0 1.086 1.086 0.000 18 2 no 0.013 0 0
1 57 ASN QB 72 no 100.0 100.0 0.001 0.001 0.000 4 1 no 0.142 0 0
1 57 ASN QD 71 no 65.0 28.3 0.033 0.117 0.084 4 1 no 0.694 0 3
1 58 TYR QB 7 no 100.0 97.4 2.551 2.620 0.069 19 5 no 0.027 0 0
1 59 VAL QG 3 no 100.0 100.0 28.959 28.959 0.000 39 8 no 0.028 0 0
1 60 LYS QB 31 no 100.0 94.6 0.515 0.544 0.029 13 10 no 0.350 0 0
1 60 LYS QD 59 no 35.0 34.1 0.197 0.580 0.382 7 5 no 0.704 0 2
1 60 LYS QE 68 no 60.0 99.3 0.266 0.268 0.002 5 3 no 0.199 0 0
1 60 LYS QG 55 no 65.0 8.7 0.013 0.148 0.135 8 5 no 0.486 0 0
1 61 PRO QB 65 yes 100.0 100.0 3.131 3.131 0.000 5 0 no 0.024 0 0
1 61 PRO QD 36 no 100.0 92.0 1.713 1.861 0.148 12 7 no 0.486 0 0
1 61 PRO QG 77 no 100.0 100.0 1.363 1.363 0.000 3 0 no 0.011 0 0
1 62 LYS QB 26 yes 80.0 56.6 0.209 0.370 0.161 14 6 yes 1.175 1 4
1 62 LYS QD 48 no 80.0 85.8 0.022 0.025 0.004 10 8 no 0.211 0 0
1 62 LYS QE 58 no 50.0 58.5 0.587 1.004 0.417 7 5 no 0.718 0 13
1 62 LYS QG 51 no 80.0 27.7 0.109 0.395 0.286 9 6 no 0.655 0 15
1 63 ASP QB 64 no 55.0 99.8 0.097 0.097 0.000 5 0 no 0.069 0 0
stop_
save_
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