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 |
|
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506682 |
2ctd   |
11130 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ctd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 95
_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 0.022
_Stereo_assign_list.Total_e_high_states 206.799
_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 ARG QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 10 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PRO QB 81 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 13 PRO QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PRO QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 14 PRO QG 34 no 100.0 100.0 1.220 1.220 0.000 9 3 no 0.005 0 0
1 15 VAL QG 39 no 100.0 100.0 4.083 4.083 0.000 8 1 no 0.000 0 0
1 16 TYR QB 18 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.005 0 0
1 19 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.010 0 0
1 21 LEU QB 32 no 100.0 100.0 1.168 1.168 0.000 10 4 no 0.002 0 0
1 21 LEU QD 8 no 100.0 100.0 5.014 5.014 0.000 22 4 no 0.017 0 0
1 22 GLU QB 30 no 100.0 100.0 1.310 1.310 0.000 10 2 no 0.001 0 0
1 22 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 23 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.001 0 0
1 23 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 24 GLN QE 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLN QG 28 no 95.0 100.0 1.285 1.285 0.000 10 0 no 0.007 0 0
1 25 TRP QB 23 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.005 0 0
1 27 LEU QB 13 no 100.0 100.0 1.068 1.068 0.000 17 7 no 0.014 0 0
1 27 LEU QD 10 no 100.0 100.0 17.215 17.215 0.000 21 8 no 0.020 0 0
1 28 GLU QG 33 no 100.0 0.0 0.000 0.002 0.002 10 6 no 0.156 0 0
1 29 ILE QG 7 no 100.0 99.9 4.235 4.237 0.002 22 4 no 0.156 0 0
1 30 VAL QG 5 no 100.0 100.0 7.356 7.356 0.000 25 5 no 0.014 0 0
1 31 ASP QB 11 no 100.0 100.0 6.690 6.690 0.000 20 7 no 0.040 0 0
1 32 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.055 0 0
1 32 LYS QG 17 no 100.0 100.0 1.786 1.786 0.000 14 5 no 0.014 0 0
1 33 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 35 VAL QG 2 no 100.0 100.0 26.297 26.297 0.000 41 16 no 0.008 0 0
1 36 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 37 CYS QB 16 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.003 0 0
1 38 PRO QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 38 PRO QG 41 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 40 CYS QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 41 GLN QB 63 no 100.0 100.0 0.363 0.363 0.000 5 1 no 0.000 0 0
1 41 GLN QE 79 no 100.0 100.0 1.080 1.080 0.000 4 1 no 0.005 0 0
1 41 GLN QG 25 no 100.0 100.0 1.870 1.870 0.000 11 0 no 0.007 0 0
1 43 VAL QG 14 no 100.0 100.0 6.298 6.298 0.000 16 2 no 0.017 0 0
1 44 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.028 0 0
1 46 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0
1 48 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.027 0 0
1 49 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 49 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 50 GLY QA 82 no 100.0 100.0 0.989 0.989 0.000 3 0 no 0.027 0 0
1 51 LEU QB 15 no 100.0 99.8 0.423 0.424 0.001 15 5 no 0.069 0 0
1 51 LEU QD 1 no 100.0 100.0 16.694 16.694 0.000 45 17 no 0.037 0 0
1 52 LYS QE 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 52 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 54 HIS QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.048 0 0
1 55 MET QB 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 55 MET QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 56 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 56 GLU QG 53 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.061 0 0
1 57 ASN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 58 CYS QB 20 no 100.0 99.9 1.007 1.007 0.001 12 0 no 0.076 0 0
1 59 LYS QB 52 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.101 0 0
1 60 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 61 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 61 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.098 0 0
1 62 MET QG 50 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.160 0 0
1 63 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.097 0 0
1 65 CYS QB 9 no 100.0 99.9 1.106 1.107 0.001 22 5 no 0.054 0 0
1 67 HIS QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 CYS QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 70 LYS QB 12 no 100.0 100.0 1.108 1.108 0.000 18 7 no 0.023 0 0
1 70 LYS QD 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.050 0 0
1 70 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 GLN QB 45 no 100.0 100.0 1.260 1.260 0.000 7 1 no 0.026 0 0
1 71 GLN QE 78 no 100.0 100.0 1.323 1.323 0.000 4 1 no 0.000 0 0
1 71 GLN QG 19 no 100.0 100.0 1.738 1.738 0.000 13 0 no 0.026 0 0
1 72 LEU QB 26 no 100.0 100.0 1.984 1.984 0.000 11 2 no 0.030 0 0
1 72 LEU QD 4 no 100.0 100.0 35.670 35.671 0.001 28 10 no 0.057 0 0
1 73 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.003 0 0
1 75 LEU QD 6 no 100.0 100.0 6.146 6.146 0.000 22 2 no 0.000 0 0
1 78 MET QB 40 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0
1 78 MET QG 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.013 0 0
1 79 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 81 HIS QB 22 no 100.0 99.8 2.170 2.175 0.005 12 4 no 0.098 0 0
1 82 VAL QG 3 no 100.0 100.0 46.820 46.821 0.001 31 8 no 0.068 0 0
1 83 MET QG 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.033 0 0
1 85 ASN QB 65 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.117 0 0
1 85 ASN QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 HIS QB 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 89 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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