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 |
|
|
629626 |
5mti   |
34085 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5mti
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_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 0.035
_Stereo_assign_list.Total_e_high_states 77.759
_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 12 VAL QG 72 no 10.0 81.9 0.001 0.001 0.000 2 0 no 0.035 0 0
1 17 ILE QG 71 no 75.0 100.0 0.543 0.543 0.000 2 0 no 0.010 0 0
1 18 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 ASP QB 51 no 40.0 97.4 0.033 0.034 0.001 3 0 no 0.074 0 0
1 24 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 TRP QB 26 no 100.0 100.0 2.204 2.204 0.000 6 2 no 0.035 0 0
1 26 GLN QB 46 no 100.0 100.0 0.001 0.001 0.000 4 3 no 0.078 0 0
1 26 GLN QE 45 no 100.0 100.0 0.001 0.001 0.000 4 2 no 0.078 0 0
1 26 GLN QG 50 no 75.0 99.9 0.474 0.474 0.000 3 0 no 0.055 0 0
1 28 LEU QB 18 no 15.0 98.0 0.055 0.056 0.001 7 2 no 0.062 0 0
1 28 LEU QD 1 no 100.0 100.0 8.866 8.866 0.000 18 10 no 0.043 0 0
1 29 PHE QB 19 no 95.0 100.0 1.984 1.985 0.001 7 4 no 0.062 0 0
1 31 LEU QB 95 no 50.0 100.0 0.194 0.194 0.000 1 0 no 0.021 0 0
1 31 LEU QD 5 no 75.0 100.0 1.850 1.850 0.001 13 6 no 0.050 0 0
1 34 VAL QG 4 no 90.0 99.9 0.195 0.195 0.000 13 5 no 0.026 0 0
1 35 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 ARG QD 93 no 10.0 99.5 0.013 0.013 0.000 1 0 no 0.035 0 0
1 36 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 HIS QB 92 no 65.0 99.8 0.048 0.048 0.000 1 0 no 0.040 0 0
1 38 GLN QB 22 no 90.0 99.9 1.095 1.096 0.001 6 1 no 0.073 0 0
1 38 GLN QG 76 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.032 0 0
1 39 ASP QB 20 no 70.0 100.0 0.766 0.766 0.000 6 0 no 0.017 0 0
1 40 PHE QB 41 no 100.0 99.9 1.566 1.568 0.001 4 1 no 0.052 0 0
1 43 LEU QB 44 no 25.0 99.4 0.062 0.062 0.000 4 2 no 0.040 0 0
1 43 LEU QD 15 no 85.0 99.9 0.280 0.280 0.000 8 3 no 0.042 0 0
1 45 GLY QA 91 no 85.0 99.8 0.186 0.187 0.000 1 0 no 0.050 0 0
1 46 ASP QB 28 no 100.0 99.9 0.939 0.940 0.001 6 4 no 0.065 0 0
1 47 SER QB 59 no 95.0 100.0 1.304 1.304 0.000 3 2 no 0.023 0 0
1 48 GLN QB 34 no 100.0 99.9 0.937 0.938 0.001 5 2 no 0.074 0 0
1 48 GLN QG 75 no 100.0 99.4 0.252 0.254 0.001 2 1 no 0.074 0 0
1 49 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 49 LEU QD 9 no 70.0 99.9 0.886 0.887 0.001 10 5 no 0.085 0 0
1 50 GLY QA 90 no 100.0 100.0 1.061 1.061 0.000 1 0 no 0.000 0 0
1 51 LEU QD 25 no 100.0 100.0 1.280 1.280 0.000 6 2 no 0.022 0 0
1 52 ARG QD 35 no 30.0 99.4 0.165 0.166 0.001 5 4 no 0.085 0 0
1 52 ARG QG 58 no 35.0 99.9 0.063 0.063 0.000 3 2 no 0.022 0 0
1 54 LEU QD 17 no 65.0 100.0 1.654 1.654 0.000 7 0 no 0.032 0 0
1 56 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 56 GLN QG 49 no 45.0 100.0 0.054 0.054 0.000 3 0 no 0.005 0 0
1 57 LEU QB 60 no 100.0 99.9 0.923 0.923 0.000 3 3 no 0.056 0 0
1 57 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 58 ARG QB 33 no 25.0 59.3 0.000 0.001 0.000 5 1 no 0.030 0 0
1 58 ARG QD 53 no 55.0 99.9 0.232 0.232 0.000 3 1 no 0.048 0 0
1 58 ARG QG 13 no 100.0 99.9 1.610 1.611 0.002 8 1 no 0.076 0 0
1 59 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 59 GLU QG 40 no 80.0 99.9 1.011 1.012 0.001 4 1 no 0.061 0 0
1 60 ARG QB 43 no 100.0 99.9 0.628 0.629 0.001 4 2 no 0.063 0 0
1 60 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 HIS QB 8 no 70.0 99.0 0.108 0.110 0.001 10 5 no 0.063 0 0
1 62 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 63 VAL QG 14 no 70.0 100.0 1.860 1.860 0.000 8 2 no 0.040 0 0
1 64 ASP QB 87 no 25.0 99.5 0.136 0.137 0.001 1 0 no 0.049 0 0
1 66 PRO QB 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 PRO QG 74 no 70.0 100.0 0.581 0.581 0.000 2 1 no 0.008 0 0
1 67 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 67 LEU QD 24 no 100.0 0.4 0.000 0.000 0.000 6 2 no 0.039 0 0
1 68 ARG QB 55 no 60.0 99.8 0.303 0.303 0.001 3 2 no 0.071 0 0
1 68 ARG QD 54 no 70.0 99.9 0.447 0.448 0.001 3 2 no 0.071 0 0
1 68 ARG QG 68 no 5.0 89.7 0.000 0.000 0.000 2 0 no 0.010 0 0
1 69 CYS QB 7 no 65.0 99.9 1.190 1.191 0.001 12 4 no 0.064 0 0
1 70 LEU QB 10 no 35.0 99.5 0.550 0.553 0.003 9 1 no 0.065 0 0
1 70 LEU QD 27 no 95.0 100.0 1.880 1.880 0.000 6 3 no 0.032 0 0
1 71 TYR QB 36 no 95.0 100.0 0.604 0.604 0.000 4 0 no 0.000 0 0
1 72 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 72 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 PRO QB 42 no 100.0 100.0 0.747 0.747 0.000 4 2 no 0.025 0 0
1 74 PRO QD 16 no 100.0 100.0 0.908 0.908 0.000 7 0 no 0.062 0 0
1 74 PRO QG 67 no 100.0 100.0 1.560 1.560 0.001 2 0 no 0.073 0 0
1 76 VAL QG 3 no 60.0 99.8 0.283 0.284 0.001 14 4 no 0.057 0 0
1 78 ARG QB 47 no 35.0 100.0 0.313 0.314 0.000 3 0 no 0.036 0 0
1 78 ARG QD 30 no 75.0 99.9 0.994 0.995 0.001 5 0 no 0.079 0 0
1 78 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 79 LEU QB 12 no 95.0 83.7 0.001 0.002 0.000 8 1 no 0.066 0 0
1 79 LEU QD 2 no 100.0 100.0 18.311 18.312 0.001 16 5 no 0.059 0 0
1 81 GLU QB 39 no 95.0 99.9 0.290 0.290 0.000 4 1 no 0.048 0 0
1 81 GLU QG 73 no 95.0 99.9 0.459 0.460 0.001 2 1 no 0.048 0 0
1 83 ILE QG 21 no 100.0 100.0 1.950 1.950 0.000 6 1 no 0.025 0 0
1 84 VAL QG 11 no 100.0 100.0 3.284 3.284 0.000 8 0 no 0.009 0 0
1 85 ARG QD 100 no 45.0 99.6 0.093 0.093 0.000 1 1 no 0.057 0 0
1 85 ARG QG 23 no 80.0 100.0 1.049 1.049 0.000 6 2 no 0.048 0 0
1 86 LEU QD 6 no 100.0 100.0 4.577 4.577 0.000 12 3 no 0.057 0 0
1 89 PRO QB 83 no 20.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 89 PRO QD 82 no 35.0 98.5 0.009 0.009 0.000 1 0 no 0.032 0 0
1 91 PRO QD 29 no 95.0 50.2 0.000 0.000 0.000 5 0 no 0.052 0 0
1 91 PRO QG 81 no 45.0 99.9 0.348 0.348 0.000 1 0 no 0.041 0 0
1 94 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 95 GLN QB 38 no 45.0 81.1 0.001 0.001 0.000 4 1 no 0.031 0 0
1 95 GLN QE 66 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.073 0 0
1 95 GLN QG 32 no 75.0 99.5 0.071 0.072 0.000 5 1 no 0.052 0 0
1 97 ASP QB 79 no 40.0 98.9 0.026 0.026 0.000 1 0 no 0.046 0 0
1 99 SER QB 37 no 80.0 99.9 0.798 0.799 0.000 4 1 no 0.063 0 0
1 100 GLU QB 65 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLU QG 99 no 75.0 99.9 0.557 0.557 0.000 1 1 no 0.063 0 0
1 101 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 102 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 GLU QG 63 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 103 GLU QB 62 no 25.0 99.9 0.004 0.004 0.000 2 0 no 0.008 0 0
1 103 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 107 ARG QB 98 no 85.0 99.6 0.002 0.002 0.000 1 1 no 0.012 0 0
1 107 ARG QG 52 no 80.0 96.1 0.013 0.013 0.001 3 1 no 0.073 0 0
stop_
save_
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