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 |
|
|
511236 |
2lct   |
17632 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lct
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 105
_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 0.397
_Stereo_assign_list.Total_e_high_states 178.376
_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 MET QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ASP QB 50 no 100.0 99.8 1.859 1.862 0.003 14 4 no 0.103 0 0
1 6 LEU QB 45 no 100.0 100.0 0.775 0.775 0.000 14 2 no 0.000 0 0
1 6 LEU QD 23 no 100.0 0.0 0.000 0.001 0.001 20 6 no 0.101 0 0
1 8 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.001 0 0
1 9 HIS QB 42 no 100.0 100.0 2.702 2.703 0.001 14 1 no 0.083 0 0
1 10 LEU QB 28 no 100.0 97.6 1.090 1.116 0.026 17 7 no 0.191 0 0
1 10 LEU QD 39 no 100.0 95.3 0.289 0.303 0.014 15 9 no 0.144 0 0
1 11 TRP QB 26 no 100.0 100.0 4.437 4.437 0.000 17 0 no 0.000 0 0
1 12 TYR QB 30 no 100.0 100.0 1.859 1.859 0.001 16 1 no 0.043 0 0
1 14 GLY QA 38 no 100.0 99.6 0.583 0.585 0.002 15 4 no 0.092 0 0
1 15 PRO QD 84 no 100.0 99.9 0.708 0.709 0.001 7 3 no 0.074 0 0
1 16 MET QB 62 no 100.0 98.9 0.220 0.223 0.002 12 3 no 0.092 0 0
1 16 MET QG 22 no 100.0 99.3 0.881 0.887 0.006 20 6 no 0.129 0 0
1 17 GLU QB 56 no 100.0 99.9 6.417 6.426 0.009 13 1 no 0.159 0 0
1 17 GLU QG 37 no 100.0 99.8 2.671 2.675 0.004 15 3 no 0.085 0 0
1 18 ARG QB 66 no 100.0 100.0 1.890 1.890 0.000 11 1 no 0.069 0 0
1 18 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 GLY QA 8 no 100.0 100.0 2.920 2.921 0.001 24 6 no 0.080 0 0
1 22 GLU QG 49 no 100.0 0.0 0.000 0.008 0.008 14 4 no 0.118 0 0
1 24 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LEU QB 34 no 100.0 100.0 2.453 2.453 0.000 16 6 no 0.000 0 0
1 25 LEU QD 33 no 100.0 0.0 0.000 0.001 0.001 16 6 no 0.068 0 0
1 27 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 28 ARG QB 41 no 100.0 100.0 2.857 2.857 0.000 14 0 no 0.053 0 0
1 28 ARG QD 81 no 100.0 0.0 0.000 0.022 0.022 8 0 no 0.191 0 0
1 29 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 GLY QA 48 no 100.0 100.0 1.723 1.723 0.000 14 4 no 0.000 0 0
1 33 PHE QB 6 no 100.0 100.0 2.523 2.523 0.000 25 2 no 0.020 0 0
1 34 LEU QB 55 no 100.0 100.0 5.047 5.048 0.001 13 0 no 0.067 0 0
1 35 VAL QG 16 no 100.0 0.0 0.000 0.001 0.001 22 6 no 0.075 0 0
1 36 ARG QB 58 no 100.0 100.0 2.850 2.851 0.001 13 3 no 0.057 0 0
1 36 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 45 PHE QB 25 no 100.0 99.6 0.698 0.701 0.003 18 4 no 0.094 0 0
1 47 ILE QG 21 no 100.0 99.9 0.655 0.656 0.001 20 5 no 0.067 0 0
1 48 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.036 0 0
1 49 ILE QG 68 no 100.0 99.9 2.289 2.291 0.002 11 2 no 0.076 0 0
1 50 LYS QB 7 no 100.0 99.9 5.177 5.182 0.005 24 4 no 0.098 0 0
1 50 LYS QD 54 no 100.0 99.0 3.935 3.974 0.039 13 0 no 0.204 0 0
1 50 LYS QE 52 no 100.0 0.0 0.000 0.004 0.004 14 6 no 0.073 0 0
1 50 LYS QG 60 no 100.0 100.0 0.936 0.936 0.000 12 2 no 0.000 0 0
1 51 TYR QB 75 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.025 0 0
1 52 ASN QB 31 no 100.0 99.7 2.805 2.813 0.007 16 2 no 0.111 0 0
1 53 VAL QG 51 no 100.0 0.0 0.000 0.003 0.003 14 6 no 0.081 0 0
1 54 GLU QB 35 no 100.0 99.9 3.878 3.883 0.006 15 0 no 0.118 0 0
1 55 VAL QG 9 no 100.0 0.0 0.000 0.001 0.001 24 8 no 0.056 0 0
1 56 LYS QB 53 no 100.0 99.6 2.787 2.798 0.012 13 0 no 0.175 0 0
1 56 LYS QE 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 56 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 58 ILE QG 80 no 100.0 100.0 2.478 2.478 0.000 8 0 no 0.051 0 0
1 60 ILE QG 61 no 100.0 99.9 2.974 2.978 0.004 12 3 no 0.111 0 0
1 61 MET QB 44 no 100.0 99.8 2.089 2.093 0.004 14 2 no 0.111 0 0
1 61 MET QG 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 64 GLU QB 70 no 100.0 100.0 1.739 1.739 0.000 10 0 no 0.026 0 0
1 65 GLY QA 78 no 100.0 100.0 1.450 1.450 0.000 9 0 no 0.060 0 0
1 66 LEU QB 46 no 100.0 99.9 2.366 2.368 0.002 14 4 no 0.058 0 0
1 66 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.031 0 0
1 67 TYR QB 24 no 100.0 99.9 2.246 2.247 0.001 18 4 no 0.092 0 0
1 68 ARG QB 5 no 100.0 99.9 3.223 3.226 0.003 25 1 no 0.093 0 0
1 68 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ARG QG 29 no 100.0 99.7 0.470 0.472 0.002 16 1 no 0.102 0 0
1 69 ILE QG 72 no 100.0 99.9 3.441 3.443 0.002 10 2 no 0.065 0 0
1 71 GLU QG 67 no 100.0 96.1 0.945 0.984 0.039 11 2 no 0.250 0 0
1 72 LYS QB 36 no 100.0 99.8 5.760 5.770 0.010 15 2 no 0.155 0 0
1 72 LYS QD 96 no 100.0 99.5 0.383 0.385 0.002 6 2 no 0.077 0 0
1 72 LYS QE 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LYS QG 57 no 100.0 100.0 5.346 5.348 0.001 13 3 no 0.074 0 0
1 73 LYS QD 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 PHE QB 19 no 100.0 100.0 4.290 4.290 0.001 20 3 no 0.055 0 0
1 76 ARG QB 43 no 100.0 100.0 2.227 2.227 0.001 14 2 no 0.069 0 0
1 76 ARG QD 95 no 100.0 0.0 0.000 0.006 0.006 6 2 no 0.155 0 0
1 78 LEU QB 15 no 100.0 99.9 2.085 2.086 0.002 22 6 no 0.092 0 0
1 78 LEU QD 2 no 100.0 0.0 0.000 0.009 0.009 30 16 no 0.159 0 0
1 80 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 81 LEU QB 13 no 100.0 100.0 6.436 6.437 0.001 23 5 no 0.062 0 0
1 81 LEU QD 1 no 100.0 99.9 13.862 13.876 0.014 42 7 no 0.155 0 0
1 82 VAL QG 59 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.024 0 0
1 83 GLU QB 64 no 100.0 100.0 4.236 4.238 0.002 11 0 no 0.075 0 0
1 84 PHE QB 69 no 100.0 99.9 0.589 0.590 0.001 10 0 no 0.062 0 0
1 85 TYR QB 4 no 100.0 100.0 2.490 2.491 0.001 27 5 no 0.051 0 0
1 86 GLN QB 77 no 100.0 99.9 5.090 5.095 0.005 9 0 no 0.096 0 0
1 87 GLN QB 82 no 100.0 100.0 0.996 0.996 0.000 8 1 no 0.000 0 0
1 87 GLN QG 65 no 100.0 100.0 0.287 0.287 0.000 11 1 no 0.000 0 0
1 88 ASN QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 SER QB 102 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.081 0 0
1 90 LEU QB 3 no 100.0 99.9 2.640 2.644 0.004 28 13 no 0.101 0 0
1 90 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 23 12 no 0.000 0 0
1 91 LYS QB 12 no 100.0 100.0 3.606 3.606 0.000 23 4 no 0.019 0 0
1 91 LYS QG 18 no 100.0 99.9 7.778 7.784 0.006 21 3 no 0.203 0 0
1 93 CYS QB 17 no 100.0 100.0 3.543 3.544 0.001 21 2 no 0.064 0 0
1 94 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 95 LYS QB 97 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.115 0 0
1 95 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LEU QB 10 no 100.0 100.0 1.500 1.500 0.000 24 11 no 0.012 0 0
1 97 LEU QD 11 no 0.0 0.0 0.000 0.014 0.014 24 12 no 0.165 0 0
1 98 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 101 LEU QD 76 no 5.0 0.0 0.000 0.061 0.061 10 6 no 0.296 0 0
1 102 GLN QB 32 no 100.0 99.9 2.615 2.617 0.002 16 4 no 0.136 0 0
1 102 GLN QG 86 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.099 0 0
1 103 PHE QB 71 no 100.0 100.0 2.067 2.067 0.000 10 2 no 0.057 0 0
1 104 PRO QD 73 no 100.0 98.9 0.061 0.061 0.001 10 3 no 0.043 0 0
1 104 PRO QG 27 no 100.0 99.8 2.221 2.224 0.004 17 7 no 0.117 0 0
1 105 PHE QB 40 no 100.0 100.0 3.789 3.789 0.000 14 0 no 0.032 0 0
1 106 LYS QB 85 no 100.0 100.0 0.750 0.750 0.000 6 0 no 0.000 0 0
1 106 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
stop_
save_
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