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 |
|
|
389114 |
1nh5   |
5029 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1nh5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 7.8
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 20.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 16.955
_Stereo_assign_list.Total_e_high_states 77.038
_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 LYS QB 21 no 30.0 37.4 0.856 2.290 1.434 9 3 yes 1.621 4 19
1 1 LYS QD 75 no 10.0 56.0 0.016 0.028 0.012 1 0 no 0.498 0 0
1 1 LYS QE 58 no 30.0 43.9 0.042 0.095 0.053 4 3 no 0.851 0 1
1 1 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 ASP QB 19 no 100.0 100.0 0.052 0.052 0.000 9 1 no 0.000 0 0
1 3 GLY QA 25 no 10.0 100.0 0.064 0.064 0.000 7 1 no 0.000 0 0
1 4 TYR QB 4 no 100.0 88.2 2.581 2.925 0.345 14 5 yes 0.884 0 10
1 5 PRO QB 20 no 100.0 96.6 2.598 2.690 0.092 9 2 no 0.552 0 2
1 5 PRO QD 47 no 95.0 98.2 0.030 0.030 0.001 5 1 no 0.416 0 0
1 6 VAL QG 30 no 10.0 50.0 0.004 0.007 0.004 6 0 no 0.267 0 0
1 7 ASP QB 77 no 100.0 98.9 3.106 3.140 0.035 1 1 no 0.346 0 0
1 8 SER QB 56 no 100.0 100.0 0.035 0.035 0.000 4 1 no 0.346 0 0
1 9 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 9 LYS QG 46 no 100.0 94.1 0.090 0.096 0.006 5 1 no 0.130 0 0
1 10 GLY QA 42 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.066 0 0
1 11 CYS QB 23 no 100.0 76.5 7.316 9.560 2.244 8 0 yes 1.843 21 30
1 12 LYS QB 45 no 95.0 94.5 1.603 1.697 0.094 5 1 no 0.795 0 2
1 12 LYS QD 49 no 75.0 79.9 1.008 1.261 0.254 5 3 no 0.493 0 0
1 13 LEU QB 62 no 75.0 66.2 1.225 1.850 0.625 3 0 yes 1.421 6 10
1 13 LEU QD 55 no 5.0 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0
1 14 SER QB 54 no 40.0 19.9 0.009 0.044 0.035 4 0 no 0.309 0 0
1 15 CYS QB 41 no 100.0 97.9 0.216 0.221 0.005 5 0 no 0.268 0 0
1 16 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 18 ASN QB 28 no 100.0 99.3 0.105 0.105 0.001 7 3 no 0.064 0 0
1 18 ASN QD 27 yes 100.0 92.3 0.927 1.004 0.077 7 3 no 0.523 0 2
1 19 ASN QB 65 no 55.0 94.4 0.005 0.005 0.000 3 1 no 0.076 0 0
1 19 ASN QD 64 no 100.0 100.0 0.047 0.047 0.000 3 1 no 0.402 0 0
1 20 TYR QB 6 no 70.0 19.8 0.167 0.845 0.678 13 0 yes 1.215 8 19
1 21 CYS QB 13 no 60.0 11.5 0.154 1.339 1.185 11 2 yes 1.538 6 26
1 22 ASP QB 22 no 20.0 39.2 0.045 0.115 0.070 8 0 no 0.934 0 1
1 23 ASN QB 40 no 100.0 91.3 0.925 1.012 0.088 5 0 no 0.397 0 0
1 23 ASN QD 73 no 100.0 100.0 0.026 0.026 0.000 1 0 no 0.000 0 0
1 24 GLN QB 48 no 100.0 73.9 3.704 5.015 1.310 5 3 yes 1.186 3 17
1 24 GLN QG 32 no 50.0 9.5 0.042 0.447 0.404 6 2 yes 0.763 0 17
1 25 CYS QB 9 no 100.0 100.0 0.031 0.031 0.000 13 2 no 0.000 0 0
1 26 LYS QB 53 yes 95.0 60.8 0.213 0.351 0.137 4 0 no 0.498 0 0
1 26 LYS QD 39 no 65.0 36.8 0.049 0.134 0.085 5 0 no 0.526 0 6
1 26 LYS QG 38 no 65.0 48.4 0.052 0.107 0.055 5 0 no 0.568 0 2
1 27 MET QB 15 no 40.0 34.8 0.123 0.353 0.230 11 4 yes 1.205 1 6
1 27 MET QG 16 no 90.0 30.4 0.076 0.249 0.173 10 4 no 0.670 0 5
1 28 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LYS QG 61 no 60.0 97.3 0.148 0.153 0.004 3 0 no 0.239 0 0
1 29 LYS QB 14 no 100.0 92.0 3.873 4.210 0.336 11 4 yes 0.849 0 11
1 29 LYS QD 71 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 29 LYS QG 33 no 65.0 100.0 0.002 0.002 0.000 6 3 no 0.000 0 0
1 31 SER QB 68 no 40.0 12.6 0.002 0.016 0.014 2 0 no 0.252 0 0
1 32 GLY QA 44 no 80.0 94.6 0.789 0.834 0.045 5 1 no 0.680 0 2
1 33 GLY QA 67 no 95.0 100.0 0.003 0.003 0.000 2 0 no 0.245 0 0
1 34 HIS QB 52 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 CYS QB 37 no 30.0 100.0 0.068 0.068 0.000 5 0 no 0.013 0 0
1 36 TYR QB 12 no 50.0 0.6 0.001 0.211 0.210 11 2 no 0.465 0 0
1 38 MET QB 60 no 90.0 79.0 0.002 0.002 0.000 3 0 no 0.185 0 0
1 39 SER QB 8 no 95.0 76.9 1.018 1.324 0.306 13 2 yes 1.241 1 8
1 40 CYS QB 31 no 100.0 97.7 0.798 0.817 0.019 6 1 no 0.213 0 0
1 41 TYR QB 7 yes 100.0 86.4 0.458 0.531 0.072 13 2 no 0.362 0 0
1 42 CYS QB 10 no 95.0 100.0 0.095 0.095 0.000 13 4 no 0.000 0 0
1 43 GLU QB 26 no 100.0 100.0 0.186 0.186 0.000 7 3 no 0.000 0 0
1 43 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 45 LEU QB 11 no 100.0 79.3 3.781 4.767 0.986 12 6 yes 1.439 10 18
1 45 LEU QD 5 no 40.0 100.0 0.289 0.289 0.000 14 7 no 0.028 0 0
1 46 PRO QB 17 yes 100.0 73.3 1.011 1.380 0.369 10 6 yes 0.633 0 20
1 46 PRO QD 3 no 100.0 84.1 1.333 1.586 0.252 17 10 no 0.621 0 4
1 46 PRO QG 63 no 100.0 95.9 7.650 7.979 0.328 3 1 yes 0.886 0 11
1 47 GLU QB 70 yes 85.0 49.0 0.581 1.185 0.605 2 1 no 0.580 0 2
1 47 GLU QG 59 no 55.0 45.1 0.033 0.074 0.040 3 0 no 0.407 0 0
1 48 ASN QB 29 no 100.0 97.5 0.473 0.485 0.012 7 4 no 0.259 0 0
1 48 ASN QD 57 no 100.0 100.0 0.053 0.053 0.000 4 3 no 0.482 0 0
1 50 LYS QB 36 no 30.0 97.9 0.052 0.054 0.001 5 0 no 0.135 0 0
1 50 LYS QG 51 no 50.0 74.1 0.002 0.003 0.001 4 0 no 0.101 0 0
1 51 VAL QG 1 no 100.0 99.6 1.328 1.333 0.006 20 7 no 0.192 0 0
1 52 SER QB 2 no 100.0 77.6 6.042 7.789 1.747 17 5 yes 1.693 18 24
1 53 ASP QB 24 no 100.0 74.2 0.086 0.116 0.030 7 0 no 0.191 0 0
1 54 SER QB 35 no 100.0 78.9 0.853 1.082 0.228 5 0 no 0.765 0 8
1 57 ASN QB 43 no 75.0 45.9 1.345 2.934 1.589 5 1 yes 1.310 8 18
1 57 ASN QD 76 no 10.0 100.0 0.007 0.007 0.000 1 1 no 0.000 0 0
1 58 ILE QG 50 yes 100.0 88.9 0.178 0.201 0.022 4 0 no 0.469 0 0
1 60 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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