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 |
|
|
451303 |
2rol   |
11040 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rol
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_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 20
_Stereo_assign_list.Total_e_low_states 0.358
_Stereo_assign_list.Total_e_high_states 370.363
_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 8 LYS QB 69 no 100.0 100.0 2.204 2.204 0.000 6 0 no 0.053 0 0
1 8 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 TRP QB 21 no 100.0 99.1 1.536 1.550 0.014 17 5 no 0.157 0 0
1 10 VAL QG 3 no 100.0 100.0 33.060 33.060 0.000 34 4 no 0.049 0 0
1 11 LEU QB 29 no 100.0 99.8 0.745 0.746 0.001 15 2 no 0.064 0 0
1 11 LEU QD 35 no 0.0 0.0 0.000 0.002 0.002 14 2 no 0.064 0 0
1 12 CYS QB 9 no 100.0 99.8 4.772 4.784 0.012 25 5 no 0.105 0 0
1 13 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 14 TYR QB 46 no 100.0 100.0 1.629 1.630 0.001 12 2 no 0.060 0 0
1 15 ASP QB 67 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.092 0 0
1 16 PHE QB 37 no 100.0 99.9 1.690 1.692 0.002 14 3 no 0.065 0 0
1 19 ARG QB 65 no 100.0 100.0 1.953 1.953 0.000 7 0 no 0.027 0 0
1 19 ARG QD 58 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.059 0 0
1 19 ARG QG 72 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.066 0 0
1 20 ASN QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 SER QB 57 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.100 0 0
1 22 SER QB 25 no 5.0 0.0 0.000 0.003 0.003 16 6 no 0.125 0 0
1 23 GLU QB 17 no 100.0 99.7 3.555 3.568 0.012 19 1 no 0.124 0 0
1 23 GLU QG 8 no 100.0 99.8 7.128 7.141 0.013 25 2 no 0.141 0 0
1 24 LEU QB 47 no 100.0 99.9 4.177 4.179 0.002 11 3 no 0.077 0 0
1 24 LEU QD 1 no 100.0 100.0 15.594 15.595 0.001 38 12 no 0.070 0 0
1 25 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.036 0 0
1 26 VAL QG 7 no 100.0 100.0 28.708 28.716 0.008 26 5 no 0.118 0 0
1 27 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLN QB 18 no 100.0 99.8 6.135 6.150 0.014 19 2 no 0.150 0 0
1 28 GLN QG 64 no 100.0 99.9 6.943 6.947 0.004 7 0 no 0.080 0 0
1 29 ARG QB 53 no 100.0 99.9 1.784 1.786 0.002 10 2 no 0.060 0 0
1 29 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ASP QB 43 no 100.0 99.8 5.831 5.845 0.014 13 3 no 0.128 0 0
1 31 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.021 0 0
1 32 LEU QB 31 no 100.0 99.8 1.263 1.266 0.003 15 3 no 0.086 0 0
1 32 LEU QD 2 no 100.0 99.9 29.357 29.391 0.034 38 17 no 0.192 0 0
1 33 GLU QB 39 no 100.0 100.0 3.014 3.014 0.000 13 0 no 0.014 0 0
1 33 GLU QG 28 no 100.0 100.0 0.776 0.776 0.000 15 2 no 0.026 0 0
1 34 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.040 0 0
1 35 LEU QB 36 no 100.0 100.0 4.047 4.048 0.001 14 3 no 0.071 0 0
1 35 LEU QD 12 no 100.0 100.0 22.578 22.582 0.004 23 10 no 0.078 0 0
1 37 ASP QB 14 no 100.0 99.5 1.295 1.302 0.007 22 2 no 0.134 0 0
1 39 ARG QB 62 no 100.0 0.0 0.000 0.008 0.008 8 4 no 0.168 0 0
1 39 ARG QD 71 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.083 0 0
1 39 ARG QG 56 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.095 0 0
1 40 LYS QB 38 no 100.0 100.0 5.935 5.936 0.001 13 0 no 0.043 0 0
1 40 LYS QG 48 no 100.0 100.0 2.993 2.993 0.001 10 0 no 0.085 0 0
1 41 TRP QB 45 no 100.0 100.0 1.898 1.898 0.000 12 2 no 0.045 0 0
1 42 TRP QB 10 no 100.0 98.9 3.445 3.484 0.040 25 10 no 0.253 0 0
1 43 LYS QB 23 no 100.0 100.0 3.469 3.469 0.000 16 1 no 0.003 0 0
1 43 LYS QD 61 no 100.0 99.9 3.061 3.063 0.002 8 3 no 0.086 0 0
1 43 LYS QE 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.059 0 0
1 43 LYS QG 13 no 100.0 99.9 4.099 4.101 0.002 22 2 no 0.091 0 0
1 44 VAL QG 5 no 100.0 100.0 40.050 40.059 0.009 29 4 no 0.101 0 0
1 45 ARG QB 30 no 100.0 99.9 2.535 2.537 0.002 15 3 no 0.062 0 0
1 45 ARG QG 15 no 100.0 100.0 2.773 2.773 0.001 22 6 no 0.082 0 0
1 46 ASP QB 55 no 100.0 0.0 0.000 0.017 0.017 10 4 no 0.136 0 0
1 47 PRO QB 82 no 100.0 100.0 1.055 1.055 0.000 2 1 no 0.000 0 0
1 47 PRO QD 24 no 100.0 99.5 2.529 2.541 0.012 16 6 no 0.136 0 0
1 47 PRO QG 52 no 100.0 99.9 2.860 2.862 0.002 10 2 no 0.067 0 0
1 49 GLY QA 22 no 100.0 99.4 3.982 4.005 0.024 17 7 no 0.178 0 0
1 50 GLN QB 26 no 100.0 99.1 2.404 2.426 0.022 16 8 no 0.178 0 0
1 50 GLN QE 63 no 100.0 100.0 1.167 1.167 0.000 8 5 no 0.000 0 0
1 50 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.030 0 0
1 51 GLU QB 32 no 100.0 99.8 5.005 5.017 0.012 15 5 no 0.142 0 0
1 51 GLU QG 16 no 100.0 100.0 2.910 2.912 0.001 22 8 no 0.072 0 0
1 52 GLY QA 11 no 100.0 100.0 10.068 10.072 0.004 24 6 no 0.091 0 0
1 53 TYR QB 41 no 100.0 100.0 3.378 3.380 0.002 13 2 no 0.069 0 0
1 54 VAL QG 4 no 100.0 100.0 48.136 48.137 0.001 30 7 no 0.048 0 0
1 55 PRO QB 20 no 100.0 99.8 3.557 3.563 0.006 17 2 no 0.093 0 0
1 55 PRO QD 6 no 100.0 99.9 6.891 6.895 0.004 26 4 no 0.058 0 0
1 55 PRO QG 27 no 100.0 100.0 0.838 0.838 0.000 15 2 no 0.000 0 0
1 56 TYR QB 40 no 100.0 99.7 3.562 3.573 0.011 13 1 no 0.147 0 0
1 57 ASN QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ILE QG 42 no 100.0 99.9 2.940 2.942 0.002 13 3 no 0.056 0 0
1 59 LEU QB 33 no 100.0 100.0 3.888 3.889 0.001 14 1 no 0.049 0 0
1 61 PRO QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PRO QD 66 no 100.0 99.8 1.444 1.447 0.003 6 0 no 0.091 0 0
1 61 PRO QG 73 no 100.0 41.4 0.000 0.000 0.000 4 2 no 0.049 0 0
1 62 TYR QB 19 no 100.0 100.0 1.374 1.375 0.001 18 7 no 0.059 0 0
1 63 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 PRO QG 74 no 100.0 100.0 0.838 0.838 0.000 3 0 no 0.061 0 0
2 3 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.038 0 0
2 4 PRO QD 44 no 100.0 99.8 1.148 1.150 0.002 13 6 no 0.070 0 0
2 10 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 11 ILE QG 54 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.125 0 0
stop_
save_
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