NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
377356 |
1g6m   |
4891 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1g6m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 59
_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 18
_Stereo_assign_list.Total_e_low_states 0.120
_Stereo_assign_list.Total_e_high_states 20.052
_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 LEU QD 3 no 94.4 100.0 1.338 1.338 0.000 13 0 no 0.004 0 0
1 2 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 CYS QB 18 no 100.0 99.9 0.313 0.314 0.000 8 3 no 0.035 0 0
1 4 HIS QB 13 no 100.0 99.5 0.986 0.991 0.005 8 0 no 0.094 0 0
1 5 ASN QB 8 no 100.0 0.0 0.000 0.010 0.010 10 4 no 0.091 0 0
1 5 ASN QD 19 no 100.0 52.4 0.005 0.010 0.005 8 4 no 0.091 0 0
1 6 GLN QB 45 no 100.0 100.0 0.531 0.531 0.000 4 0 no 0.027 0 0
1 7 GLN QB 31 no 100.0 100.0 0.250 0.250 0.000 6 0 no 0.024 0 0
1 10 GLN QB 15 no 100.0 99.9 0.880 0.881 0.001 8 2 no 0.044 0 0
1 10 GLN QG 33 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.010 0 0
1 12 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 12 PRO QG 53 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 16 GLY QA 30 no 88.9 94.9 0.421 0.444 0.022 6 0 no 0.152 0 0
1 17 CYS QB 14 no 100.0 100.0 0.188 0.188 0.000 8 2 no 0.009 0 0
1 18 SER QB 44 no 5.6 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLY QA 55 no 72.2 97.8 0.031 0.031 0.001 2 0 no 0.058 0 0
1 20 GLY QA 43 no 33.3 16.1 0.001 0.006 0.005 4 0 no 0.111 0 0
1 21 GLU QB 5 no 100.0 100.0 0.751 0.751 0.000 11 5 no 0.009 0 0
1 21 GLU QG 10 no 33.3 100.0 0.023 0.023 0.000 9 3 no 0.008 0 0
1 23 ASN QB 9 no 100.0 100.0 1.975 1.975 0.000 9 2 no 0.036 0 0
1 23 ASN QD 38 no 77.8 100.0 0.291 0.291 0.000 5 2 no 0.019 0 0
1 24 CYS QB 17 no 100.0 99.9 0.638 0.638 0.001 8 3 no 0.038 0 0
1 25 TYR QB 29 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.102 0 0
1 26 LYS QB 28 no 16.7 100.0 0.010 0.010 0.000 6 0 no 0.000 0 0
1 27 LYS QB 27 no 72.2 83.4 0.075 0.091 0.015 6 0 no 0.212 0 0
1 27 LYS QE 52 no 33.3 99.9 0.040 0.040 0.000 3 0 no 0.022 0 0
1 28 GLU QB 16 no 88.9 95.9 0.136 0.142 0.006 8 3 no 0.144 0 0
1 28 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 29 TRP QB 2 no 100.0 98.5 1.021 1.037 0.016 14 1 no 0.170 0 0
1 30 ARG QB 26 no 94.4 2.5 0.000 0.004 0.003 6 0 no 0.093 0 0
1 31 ASP QB 42 no 88.9 100.0 0.748 0.748 0.000 4 0 no 0.000 0 0
1 33 ARG QB 32 no 72.2 49.2 0.002 0.004 0.002 6 2 no 0.137 0 0
1 33 ARG QG 46 no 100.0 99.4 0.263 0.265 0.002 4 2 no 0.066 0 0
1 34 GLY QA 51 no 33.3 99.6 0.015 0.015 0.000 3 0 no 0.032 0 0
1 36 ARG QB 4 no 100.0 100.0 0.143 0.143 0.000 11 0 no 0.014 0 0
1 36 ARG QD 36 no 11.1 99.9 0.002 0.002 0.000 5 0 no 0.004 0 0
1 38 GLU QB 12 no 100.0 99.8 2.146 2.150 0.004 8 0 no 0.090 0 0
1 40 GLY QA 41 no 38.9 99.9 0.010 0.010 0.000 4 0 no 0.010 0 0
1 41 CYS QB 11 no 100.0 99.9 1.340 1.341 0.001 8 0 no 0.086 0 0
1 42 GLY QA 40 no 38.9 99.7 0.087 0.088 0.000 4 0 no 0.056 0 0
1 43 CYS QB 50 no 100.0 100.0 0.100 0.100 0.000 3 0 no 0.005 0 0
1 44 PRO QB 37 no 77.8 100.0 0.029 0.029 0.000 5 1 no 0.000 0 0
1 44 PRO QG 59 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 46 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 49 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 50 ILE QG 21 no 11.1 14.2 0.001 0.006 0.005 7 1 no 0.132 0 0
1 51 GLY QA 58 no 55.6 99.7 0.204 0.205 0.001 1 0 no 0.082 0 0
1 52 ILE QG 39 no 27.8 99.7 0.027 0.027 0.000 4 0 no 0.035 0 0
1 53 ASN QB 35 no 72.2 99.9 0.220 0.220 0.000 5 0 no 0.040 0 0
1 54 CYS QB 25 no 100.0 100.0 0.273 0.273 0.000 6 0 no 0.000 0 0
1 55 CYS QB 24 no 27.8 99.9 0.005 0.005 0.000 6 0 no 0.009 0 0
1 58 ASP QB 48 no 100.0 99.2 0.392 0.395 0.003 3 0 no 0.064 0 0
1 59 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 59 ARG QG 6 no 16.7 100.0 0.015 0.015 0.000 10 3 no 0.003 0 0
1 60 CYS QB 23 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.104 0 0
1 61 ASN QB 22 no 100.0 100.0 1.076 1.076 0.000 7 4 no 0.010 0 0
1 61 ASN QD 1 no 100.0 100.0 2.930 2.930 0.000 17 8 no 0.018 0 0
1 62 ASN QB 7 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.065 0 0
1 62 ASN QD 47 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
stop_
save_
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