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 |
|
|
450955 |
2rng   |
11022 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rng
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_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 25
_Stereo_assign_list.Total_e_low_states 0.205
_Stereo_assign_list.Total_e_high_states 32.386
_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 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 LEU QD 63 no 12.0 89.8 0.002 0.002 0.000 5 0 no 0.069 0 0
1 5 PRO QB 33 no 40.0 57.1 0.007 0.012 0.005 9 0 no 0.093 0 0
1 5 PRO QD 32 no 68.0 99.2 0.035 0.035 0.000 10 3 no 0.072 0 0
1 5 PRO QG 64 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 8 TYR QB 4 no 100.0 0.0 0.000 0.001 0.001 18 4 no 0.040 0 0
1 9 ILE QG 62 no 100.0 100.0 0.600 0.600 0.000 5 0 no 0.003 0 0
1 10 GLY QA 59 no 4.0 100.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 13 VAL QG 18 no 100.0 100.0 0.193 0.193 0.000 12 3 no 0.000 0 0
1 14 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 15 PRO QB 68 no 100.0 100.0 0.214 0.214 0.000 2 0 no 0.000 0 0
1 15 PRO QD 50 no 100.0 100.0 0.407 0.407 0.000 7 1 no 0.014 0 0
1 15 PRO QG 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 VAL QG 9 no 64.0 100.0 0.096 0.096 0.000 14 3 no 0.000 0 0
1 18 TRP QB 10 no 4.0 1.7 0.000 0.002 0.002 14 4 no 0.067 0 0
1 20 TYR QB 36 no 100.0 0.0 0.000 0.001 0.001 9 1 no 0.070 0 0
1 21 LEU QB 40 no 68.0 93.9 0.016 0.017 0.001 8 0 no 0.075 0 0
1 21 LEU QD 1 no 100.0 98.3 0.925 0.941 0.016 24 6 no 0.231 0 0
1 22 VAL QG 48 no 32.0 100.0 0.052 0.052 0.000 7 0 no 0.000 0 0
1 24 LEU QB 31 no 32.0 96.1 0.020 0.020 0.001 10 2 no 0.065 0 0
1 24 LEU QD 26 no 100.0 100.0 1.859 1.859 0.000 11 5 no 0.000 0 0
1 25 VAL QG 14 no 20.0 9.2 0.006 0.064 0.058 13 2 no 0.265 0 0
1 26 GLY QA 47 no 100.0 97.2 0.011 0.011 0.000 7 0 no 0.027 0 0
1 30 VAL QG 6 no 88.0 99.6 0.341 0.342 0.001 17 2 no 0.138 0 0
1 34 ASN QB 51 no 4.0 6.5 0.000 0.000 0.000 7 3 no 0.053 0 0
1 36 ARG QG 46 no 32.0 100.0 0.064 0.064 0.000 7 0 no 0.017 0 0
1 37 ARG QB 56 no 100.0 100.0 0.566 0.566 0.000 6 0 no 0.000 0 0
1 37 ARG QD 58 no 16.0 100.0 0.057 0.057 0.000 6 3 no 0.007 0 0
1 37 ARG QG 24 no 100.0 100.0 0.438 0.438 0.000 11 3 no 0.021 0 0
1 40 SER QB 55 no 100.0 100.0 0.326 0.326 0.000 6 0 no 0.033 0 0
1 41 ASP QB 17 no 72.0 99.2 0.012 0.012 0.000 12 1 no 0.024 0 0
1 42 ASN QB 61 no 16.0 99.7 0.019 0.019 0.000 5 0 no 0.023 0 0
1 43 HIS QB 28 no 100.0 99.7 0.664 0.666 0.002 10 0 no 0.076 0 0
1 45 CYS QB 23 no 100.0 0.0 0.000 0.012 0.012 11 3 no 0.122 0 0
1 47 GLY QA 54 no 100.0 100.0 0.008 0.008 0.000 6 0 no 0.000 0 0
1 48 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ARG QB 35 no 100.0 99.4 0.783 0.788 0.005 9 1 no 0.109 0 0
1 49 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 49 ARG QG 57 no 16.0 78.2 0.001 0.002 0.000 6 2 no 0.038 0 0
1 50 GLY QA 30 no 100.0 100.0 0.003 0.003 0.000 10 2 no 0.109 0 0
1 51 TRP QB 27 no 100.0 99.8 0.570 0.571 0.001 10 0 no 0.100 0 0
1 52 CYS QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.073 0 0
1 53 ARG QB 42 no 80.0 93.0 0.101 0.109 0.008 8 2 no 0.148 0 0
1 53 ARG QD 29 no 100.0 99.7 2.646 2.655 0.009 10 2 no 0.148 0 0
1 54 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.033 0 0
1 55 LYS QB 53 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.182 0 0
1 55 LYS QG 60 no 100.0 97.5 0.916 0.939 0.024 5 0 no 0.272 0 0
1 56 CYS QB 21 no 100.0 99.9 2.639 2.642 0.003 12 6 no 0.102 0 0
1 57 PHE QB 16 no 100.0 100.0 1.949 1.950 0.001 13 3 no 0.041 0 0
1 58 ARG QB 44 no 4.0 99.2 0.031 0.032 0.000 7 0 no 0.029 0 0
1 58 ARG QG 43 no 4.0 99.0 0.016 0.016 0.000 7 0 no 0.038 0 0
1 59 HIS QB 52 no 68.0 99.9 0.119 0.119 0.000 6 0 no 0.034 0 0
1 60 GLU QB 11 no 96.0 98.7 0.706 0.715 0.009 14 5 no 0.222 0 0
1 60 GLU QG 15 no 100.0 100.0 2.919 2.919 0.000 13 3 no 0.028 0 0
1 61 TYR QB 38 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.145 0 0
1 62 VAL QG 2 no 100.0 99.9 1.830 1.832 0.003 23 4 no 0.092 0 0
1 63 ASP QB 7 no 48.0 99.8 0.695 0.697 0.002 16 5 no 0.115 0 0
1 65 TYR QB 37 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.075 0 0
1 66 TYR QB 5 no 8.0 86.2 0.001 0.001 0.000 18 7 no 0.035 0 0
1 69 VAL QG 3 no 100.0 99.6 1.111 1.115 0.005 22 2 no 0.117 0 0
1 71 GLY QA 65 no 100.0 100.0 0.261 0.261 0.000 5 2 no 0.000 0 0
1 72 ARG QB 22 no 100.0 100.0 0.344 0.344 0.000 11 0 no 0.024 0 0
1 73 TYR QB 34 no 100.0 100.0 1.887 1.887 0.000 9 1 no 0.026 0 0
1 74 PHE QB 19 no 100.0 99.6 0.577 0.579 0.003 12 4 no 0.092 0 0
1 75 CYS QB 12 no 100.0 100.0 2.825 2.825 0.000 14 6 no 0.036 0 0
1 76 CYS QB 25 no 100.0 99.2 1.954 1.969 0.015 11 5 no 0.233 0 0
1 77 ARG QB 8 no 100.0 99.8 0.186 0.186 0.000 15 4 no 0.045 0 0
1 77 ARG QD 20 no 88.0 99.5 0.024 0.024 0.000 12 6 no 0.045 0 0
1 77 ARG QG 13 no 96.0 54.9 0.002 0.003 0.001 14 7 no 0.115 0 0
1 79 ARG QB 49 no 64.0 100.0 0.089 0.089 0.000 7 1 no 0.000 0 0
1 79 ARG QD 72 no 48.0 100.0 0.065 0.065 0.000 1 1 no 0.000 0 0
stop_
save_
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