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 |
|
|
432766 |
2jt8   |
15400 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jt8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 10.6
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 4.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 11.336
_Stereo_assign_list.Total_e_high_states 255.365
_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 3 ASP QB 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 5 TYR QB 81 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.073 0 0
1 5 TYR QD 8 no 100.0 100.0 16.394 16.396 0.002 9 1 no 0.073 0 0
1 9 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 GLN QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 12 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 GLN QG 17 yes 100.0 100.0 1.374 1.374 0.000 7 1 no 0.000 0 0
1 18 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 PHE QB 16 yes 100.0 100.0 2.276 2.277 0.001 7 1 no 0.047 0 0
1 20 PHE QD 1 no 100.0 98.1 75.161 76.591 1.430 15 5 yes 0.701 0 9
1 21 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 21 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.012 0 0
1 24 PHE QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ILE QG 11 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.155 0 0
1 27 PHE QB 77 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.159 0 0
1 27 PHE QE 76 no 100.0 97.0 9.235 9.520 0.285 2 0 yes 0.539 0 10
1 28 VAL QG 10 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.193 0 0
1 29 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 44 VAL QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 PRO QG 45 yes 100.0 100.0 2.526 2.526 0.000 4 0 no 0.000 0 0
1 57 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LEU QD 15 no 100.0 99.7 0.646 0.648 0.002 7 0 no 0.146 0 0
1 58 GLN QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 67 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 VAL QG 7 no 100.0 100.0 0.007 0.007 0.000 9 0 no 0.151 0 0
1 73 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 77 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LEU QB 31 yes 100.0 100.0 1.306 1.306 0.000 5 2 no 0.014 0 0
1 78 LEU QD 20 no 100.0 100.0 1.800 1.800 0.000 7 3 no 0.005 0 0
1 79 VAL QG 26 no 100.0 100.0 0.005 0.005 0.000 6 0 no 0.163 0 0
1 82 VAL QG 6 yes 100.0 100.0 0.355 0.355 0.000 10 5 no 0.026 0 0
1 83 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.026 0 0
1 97 LEU QB 25 yes 100.0 99.9 1.720 1.721 0.002 6 0 no 0.068 0 0
1 97 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 LEU QB 19 yes 100.0 100.0 1.090 1.090 0.000 7 2 no 0.000 0 0
1 100 LEU QD 4 no 70.0 100.0 0.618 0.618 0.000 10 2 no 0.000 0 0
1 101 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 PHE QD 24 no 100.0 99.8 5.187 5.199 0.011 6 0 no 0.115 0 0
1 104 PHE QB 28 no 0.0 0.0 0.000 3.645 3.645 6 2 yes 1.663 10 20
1 104 PHE QE 30 no 100.0 74.3 16.597 22.343 5.746 5 2 yes 1.152 10 40
1 105 ASP QB 14 yes 100.0 100.0 0.486 0.486 0.000 7 0 no 0.037 0 0
1 107 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 TYR QD 2 no 100.0 99.8 49.718 49.796 0.078 14 2 no 0.246 0 0
1 111 TYR QE 84 no 100.0 97.1 1.441 1.483 0.042 1 0 no 0.226 0 0
1 112 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 LEU QD 54 no 100.0 100.0 1.978 1.978 0.000 3 0 no 0.024 0 0
1 115 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 116 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 118 LYS QG 36 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.192 0 0
1 119 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 ASP QB 3 yes 100.0 99.8 0.877 0.878 0.001 11 0 no 0.087 0 0
1 134 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 LEU QB 21 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.124 0 0
1 136 LEU QD 82 no 90.0 100.0 1.176 1.176 0.000 2 1 no 0.000 0 0
1 141 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 144 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 147 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 147 ARG QG 83 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.140 0 0
1 148 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 150 TYR QD 18 no 100.0 100.0 32.534 32.534 0.000 7 2 no 0.035 0 0
1 150 TYR QE 85 no 100.0 100.0 10.043 10.043 0.000 1 1 no 0.000 0 0
1 154 LEU QD 5 no 20.0 100.0 0.006 0.006 0.000 10 3 no 0.000 0 0
1 156 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 156 PHE QD 9 no 100.0 99.3 6.511 6.556 0.045 8 0 no 0.261 0 0
1 156 PHE QE 55 no 100.0 99.2 2.961 2.986 0.025 3 1 no 0.185 0 0
1 160 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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