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 |
|
|
394953 |
1rjt   |
6038 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1rjt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 10.9
_Stereo_assign_list.Deassign_count 21
_Stereo_assign_list.Deassign_percentage 38.2
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 30.359
_Stereo_assign_list.Total_e_high_states 73.559
_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 9 CYS QB 33 no 80.0 79.3 1.150 1.450 0.300 9 8 no 0.878 0 2
1 11 CYS QB 17 no 60.0 28.4 0.160 0.563 0.403 14 8 no 0.873 0 1
1 13 GLY QA 8 yes 80.0 39.3 0.729 1.854 1.125 19 12 no 0.783 0 5
1 14 PRO QB 15 no 70.0 82.2 1.327 1.614 0.287 14 6 yes 1.500 1 2
1 14 PRO QD 3 no 50.0 18.5 0.960 5.204 4.244 27 17 yes 2.365 15 28
1 14 PRO QG 28 no 70.0 7.4 0.078 1.052 0.974 10 6 yes 1.297 1 2
1 15 GLY QA 55 no 10.0 75.5 0.001 0.001 0.000 1 1 no 0.000 0 0
1 16 VAL QG 5 no 70.0 37.6 0.347 0.924 0.577 24 13 yes 1.017 1 3
1 17 LYS QB 51 no 100.0 59.4 0.009 0.016 0.006 2 2 no 0.398 0 0
1 17 LYS QD 54 no 90.0 7.2 0.002 0.022 0.020 1 1 no 0.000 0 0
1 17 LYS QG 39 no 60.0 59.2 0.167 0.282 0.115 5 2 yes 1.142 1 4
1 19 VAL QG 2 no 80.0 52.8 0.350 0.664 0.313 28 11 yes 1.198 1 3
1 20 LYS QB 43 no 90.0 55.7 0.000 0.000 0.000 3 0 no 0.041 0 0
1 20 LYS QG 36 yes 90.0 61.3 0.228 0.372 0.144 6 2 no 0.467 0 0
1 23 ASP QB 19 no 60.0 45.5 0.441 0.969 0.528 12 2 yes 1.184 3 7
1 25 GLU QB 45 no 80.0 40.9 0.126 0.309 0.182 3 2 no 0.863 0 2
1 25 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 26 LYS QB 11 no 50.0 25.6 0.088 0.345 0.257 17 9 no 0.999 0 3
1 28 SER QB 9 no 70.0 29.2 1.885 6.458 4.573 18 4 yes 1.914 18 25
1 30 MET QB 53 no 80.0 77.2 0.450 0.583 0.133 1 1 no 0.801 0 2
1 31 TYR QB 13 no 50.0 9.5 0.081 0.852 0.771 16 11 yes 1.692 3 6
1 32 PRO QD 6 no 100.0 88.6 3.198 3.609 0.411 23 12 yes 1.027 1 3
1 32 PRO QG 7 no 90.0 69.4 1.517 2.187 0.669 20 19 no 0.827 0 4
1 33 SER QB 49 no 80.0 4.3 0.002 0.043 0.041 2 2 no 0.637 0 1
1 34 ASN QB 38 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 35 ASN QB 35 no 100.0 43.4 0.036 0.084 0.047 7 3 no 0.878 0 1
1 36 CYS QB 27 no 100.0 81.8 6.146 7.509 1.363 10 4 yes 1.852 4 8
1 37 ASP QB 16 no 40.0 1.1 0.004 0.421 0.416 14 8 no 0.823 0 6
1 38 LYS QB 20 no 100.0 63.8 1.089 1.707 0.618 12 5 yes 0.944 0 8
1 38 LYS QG 21 yes 100.0 80.8 1.754 2.171 0.418 12 6 yes 1.075 2 4
1 40 GLU QB 14 no 70.0 43.0 0.544 1.265 0.721 14 6 yes 1.614 3 5
1 40 GLU QG 32 no 70.0 39.4 0.575 1.458 0.883 9 5 yes 1.465 4 5
1 41 VAL QG 1 no 80.0 67.8 7.813 11.532 3.719 38 15 yes 3.500 6 16
1 49 LYS QB 29 no 70.0 28.0 0.241 0.862 0.621 9 1 yes 1.729 2 4
1 49 LYS QG 31 no 60.0 42.4 0.339 0.799 0.460 9 5 yes 1.451 2 6
1 50 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 51 GLN QB 23 no 80.0 94.4 1.692 1.792 0.100 11 5 no 0.612 0 2
1 51 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 52 ARG QB 4 yes 100.0 91.9 1.782 1.939 0.157 26 9 yes 1.241 1 3
1 52 ARG QD 25 yes 80.0 59.4 0.133 0.224 0.091 11 10 no 0.384 0 0
1 52 ARG QG 10 no 70.0 38.7 2.137 5.526 3.388 17 7 yes 1.848 11 25
1 53 CYS QB 22 no 20.0 69.8 0.003 0.004 0.001 11 5 no 0.384 0 0
1 54 LEU QB 37 no 30.0 47.9 0.044 0.091 0.048 6 3 no 0.047 0 0
1 60 GLN QB 26 no 70.0 94.5 1.106 1.170 0.065 10 2 no 0.407 0 0
1 60 GLN QG 47 no 70.0 6.3 0.000 0.002 0.002 2 0 no 0.154 0 0
1 62 ARG QB 12 yes 80.0 82.7 1.398 1.690 0.292 17 11 no 0.958 0 5
1 63 LEU QB 30 no 80.0 73.7 0.178 0.242 0.064 9 5 no 0.637 0 1
1 63 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 64 ILE QG 42 no 10.0 1.2 0.000 0.000 0.000 3 0 no 0.016 0 0
1 67 LYS QB 40 no 100.0 74.2 0.407 0.548 0.142 5 3 no 0.958 0 2
1 68 VAL QG 44 no 90.0 99.1 0.014 0.014 0.000 3 1 no 0.197 0 0
1 69 GLU QB 46 no 30.0 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0
1 69 GLU QG 52 no 80.0 42.2 0.055 0.130 0.075 1 0 no 0.484 0 0
1 70 ARG QB 18 no 70.0 26.4 0.046 0.174 0.128 13 7 no 0.790 0 2
1 70 ARG QD 24 no 90.0 83.5 2.361 2.825 0.465 11 7 yes 1.381 2 5
stop_
save_
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