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 |
|
|
554011 |
2luq   |
18535 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2luq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 3.5
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 14.458
_Stereo_assign_list.Total_e_high_states 271.735
_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 LEU QB 86 no 75.0 100.0 0.388 0.388 0.000 7 4 no 0.019 0 0
1 3 LEU QD 60 no 100.0 100.0 7.486 7.486 0.000 12 8 no 0.029 0 0
1 4 ASP QB 66 no 100.0 100.0 1.774 1.775 0.000 10 4 no 0.033 0 0
1 5 MET QB 99 no 90.0 100.0 0.168 0.168 0.000 4 1 no 0.000 0 0
1 6 ASN QB 41 no 100.0 99.5 1.936 1.946 0.010 14 3 no 0.117 0 0
1 8 LYS QB 82 no 85.0 87.7 0.005 0.005 0.001 7 0 no 0.078 0 0
1 8 LYS QD 89 no 75.0 99.9 0.165 0.165 0.000 6 0 no 0.032 0 0
1 9 ARG QB 50 no 100.0 83.8 0.000 0.000 0.000 13 6 no 0.014 0 0
1 9 ARG QD 44 no 100.0 100.0 1.421 1.422 0.001 14 8 no 0.055 0 0
1 9 ARG QG 28 no 20.0 9.2 0.000 0.005 0.004 18 10 no 0.094 0 0
1 10 GLN QB 26 no 100.0 100.0 1.978 1.979 0.001 18 9 no 0.050 0 0
1 10 GLN QG 15 no 100.0 97.5 1.080 1.108 0.027 21 12 no 0.167 0 0
1 11 LEU QB 57 no 60.0 0.1 0.002 3.270 3.268 12 3 no 0.128 0 0
1 11 LEU QD 2 no 100.0 99.8 6.252 6.268 0.016 37 12 no 0.133 0 0
1 12 TYR QB 56 no 85.0 0.1 0.000 0.024 0.024 12 2 no 0.186 0 0
1 12 TYR QD 112 no 100.0 100.0 9.300 9.300 0.000 1 0 no 0.000 0 0
1 12 TYR QE 101 no 100.0 100.0 4.142 4.142 0.000 4 3 no 0.000 0 0
1 13 SER QB 68 no 100.0 99.7 0.945 0.948 0.003 10 5 no 0.094 0 0
1 14 LEU QB 12 no 100.0 98.2 1.252 1.275 0.023 23 11 yes 0.864 0 20
1 14 LEU QD 76 no 100.0 100.0 4.979 4.979 0.000 9 3 no 0.029 0 0
1 15 ILE QG 30 yes 100.0 56.0 9.439 16.856 7.416 17 8 yes 1.482 40 40
1 16 GLY QA 43 no 100.0 99.6 1.454 1.460 0.005 14 5 no 0.178 0 0
1 17 TYR QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 TYR QD 110 yes 100.0 100.0 6.596 6.596 0.000 2 1 no 0.000 0 0
1 20 LEU QB 49 no 80.0 99.8 0.221 0.221 0.000 13 6 no 0.043 0 0
1 20 LEU QD 13 no 100.0 86.8 17.295 19.933 2.638 23 12 no 0.205 0 0
1 21 ARG QB 75 no 100.0 99.4 0.196 0.197 0.001 9 3 no 0.071 0 0
1 21 ARG QD 77 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.020 0 0
1 22 LEU QB 25 no 100.0 98.1 0.982 1.000 0.019 18 9 no 0.141 0 0
1 22 LEU QD 4 no 100.0 99.7 4.192 4.204 0.012 32 11 no 0.133 0 0
1 23 HIS QB 61 no 55.0 100.0 1.363 1.363 0.000 11 2 no 0.011 0 0
1 24 TYR QB 46 no 100.0 100.0 0.069 0.069 0.000 13 4 no 0.000 0 0
1 24 TYR QD 109 no 90.0 89.0 5.408 6.076 0.668 2 0 yes 2.314 4 4
1 25 VAL QG 6 no 100.0 99.9 22.115 22.139 0.024 28 8 no 0.149 0 0
1 27 VAL QG 7 no 100.0 99.9 6.008 6.011 0.003 28 12 no 0.122 0 0
1 28 LYS QB 48 no 100.0 99.8 1.832 1.836 0.003 13 6 no 0.082 0 0
1 28 LYS QE 23 no 0.0 0.0 0.000 0.000 0.000 19 10 no 0.058 0 0
1 28 LYS QG 32 no 100.0 99.9 4.225 4.228 0.003 16 10 no 0.122 0 0
1 29 LYS QB 62 no 100.0 99.9 2.365 2.367 0.001 11 4 no 0.071 0 0
1 29 LYS QD 90 no 95.0 100.0 0.157 0.157 0.000 6 1 no 0.010 0 0
1 29 LYS QE 100 no 55.0 100.0 0.258 0.258 0.000 4 2 no 0.000 0 0
1 29 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 33 VAL QG 16 no 100.0 100.0 6.750 6.753 0.003 20 4 no 0.093 0 0
1 34 ASP QB 52 no 100.0 100.0 0.406 0.406 0.000 13 8 no 0.000 0 0
1 36 ASN QB 70 no 100.0 100.0 2.185 2.185 0.000 10 6 no 0.033 0 0
1 37 SER QB 9 no 95.0 93.2 0.043 0.046 0.003 25 6 no 0.100 0 0
1 38 ILE QG 95 no 65.0 100.0 0.002 0.002 0.000 5 2 no 0.000 0 0
1 39 VAL QG 3 no 100.0 100.0 20.371 20.371 0.000 33 10 no 0.025 0 0
1 40 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 40 GLU QG 65 no 50.0 97.2 0.056 0.057 0.002 10 4 no 0.115 0 0
1 41 CYS QB 14 no 100.0 86.8 0.075 0.086 0.011 21 6 no 0.125 0 0
1 42 ARG QB 67 no 100.0 99.9 0.818 0.819 0.001 10 5 no 0.064 0 0
1 42 ARG QD 91 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.064 0 0
1 43 VAL QG 1 no 100.0 100.0 13.569 13.573 0.004 38 18 no 0.102 0 0
1 44 GLY QA 64 no 100.0 99.9 0.321 0.321 0.000 10 1 no 0.040 0 0
1 45 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 46 GLY QA 83 no 100.0 100.0 0.342 0.342 0.000 7 1 no 0.000 0 0
1 48 VAL QG 55 no 95.0 100.0 4.149 4.149 0.000 12 2 no 0.017 0 0
1 49 LEU QB 97 no 75.0 68.8 0.008 0.012 0.004 5 4 no 0.130 0 0
1 49 LEU QD 21 no 100.0 99.7 4.315 4.328 0.012 19 9 no 0.144 0 0
1 50 GLY QA 40 no 100.0 99.8 0.811 0.812 0.001 14 3 no 0.084 0 0
1 52 GLY QA 37 no 100.0 100.0 0.000 0.000 0.000 14 0 no 0.032 0 0
1 53 VAL QG 17 no 100.0 99.3 1.042 1.049 0.007 20 6 no 0.101 0 0
1 54 GLY QA 33 no 50.0 98.1 0.031 0.032 0.001 15 1 no 0.070 0 0
1 55 ARG QB 22 no 100.0 99.7 1.012 1.015 0.003 19 10 no 0.073 0 0
1 55 ARG QD 59 no 100.0 100.0 0.769 0.770 0.000 12 8 no 0.038 0 0
1 55 ARG QG 11 no 100.0 99.8 2.024 2.028 0.003 24 14 no 0.101 0 0
1 56 ASN QB 47 no 100.0 100.0 5.278 5.278 0.000 13 5 no 0.018 0 0
1 57 ILE QG 81 no 100.0 99.9 2.752 2.756 0.004 7 0 no 0.114 0 0
1 58 LYS QB 36 no 100.0 99.7 1.530 1.535 0.005 15 9 no 0.073 0 0
1 58 LYS QD 10 no 100.0 99.9 4.387 4.392 0.005 24 12 no 0.079 0 0
1 58 LYS QE 27 no 100.0 99.8 2.691 2.696 0.005 18 10 no 0.069 0 0
1 58 LYS QG 35 no 100.0 96.7 0.946 0.978 0.032 15 7 no 0.168 0 0
1 59 ILE QG 74 no 100.0 98.5 0.864 0.878 0.013 9 2 no 0.142 0 0
1 61 GLY QA 31 no 100.0 100.0 7.025 7.026 0.000 16 6 no 0.081 0 0
1 62 ILE QG 29 no 100.0 100.0 1.825 1.825 0.000 17 2 no 0.031 0 0
1 63 ARG QB 98 no 100.0 97.2 0.330 0.340 0.010 4 0 no 0.154 0 0
1 63 ARG QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLU QB 8 no 100.0 99.3 4.111 4.142 0.031 26 10 no 0.168 0 0
1 66 GLU QG 58 no 95.0 99.9 0.167 0.167 0.000 12 4 no 0.052 0 0
1 67 ASN QB 39 no 100.0 98.9 1.359 1.375 0.015 14 2 no 0.163 0 0
1 69 LEU QB 73 no 100.0 100.0 2.008 2.009 0.001 9 2 no 0.053 0 0
1 69 LEU QD 5 no 100.0 99.9 11.195 11.208 0.014 29 12 no 0.100 0 0
1 70 ARG QB 93 no 95.0 20.6 0.001 0.006 0.005 5 0 no 0.126 0 0
1 70 ARG QD 63 no 50.0 99.7 0.260 0.260 0.001 11 6 no 0.053 0 0
1 70 ARG QG 69 no 50.0 99.7 0.702 0.704 0.002 10 6 no 0.083 0 0
1 71 ASP QB 53 no 100.0 99.6 1.030 1.034 0.004 12 0 no 0.117 0 0
1 72 LYS QB 51 no 25.0 69.6 0.001 0.002 0.001 13 8 no 0.064 0 0
1 72 LYS QE 92 no 50.0 100.0 0.564 0.564 0.000 5 0 no 0.000 0 0
1 72 LYS QG 78 no 95.0 97.4 0.143 0.146 0.004 9 6 no 0.087 0 0
1 73 LYS QB 84 no 100.0 91.8 0.004 0.005 0.000 7 2 no 0.116 0 0
1 74 MET QB 45 no 100.0 99.4 1.502 1.512 0.010 13 3 no 0.156 0 0
1 75 LEU QB 71 no 90.0 92.1 0.090 0.098 0.008 10 8 no 0.064 0 0
1 75 LEU QD 24 no 100.0 99.9 5.771 5.775 0.004 18 6 no 0.109 0 0
1 76 ASP QB 38 no 100.0 99.4 1.433 1.441 0.008 14 2 no 0.103 0 0
1 77 PHE QB 54 no 100.0 99.9 0.825 0.826 0.001 12 2 no 0.055 0 0
1 78 TYR QB 18 no 100.0 99.5 1.892 1.901 0.009 19 3 no 0.113 0 0
1 78 TYR QD 113 yes 100.0 100.0 1.514 1.514 0.000 1 1 no 0.000 0 0
1 78 TYR QE 111 yes 100.0 100.0 2.071 2.071 0.000 2 2 no 0.000 0 0
1 80 LYS QB 20 no 100.0 98.8 1.270 1.285 0.015 19 8 no 0.099 0 0
1 80 LYS QD 79 no 100.0 0.0 0.000 0.004 0.004 9 8 no 0.081 0 0
1 80 LYS QE 106 no 100.0 0.0 0.000 0.001 0.001 3 0 no 0.071 0 0
1 80 LYS QG 19 no 100.0 99.3 1.492 1.503 0.011 19 8 no 0.135 0 0
1 81 GLN QB 34 no 100.0 99.8 0.940 0.941 0.002 15 2 no 0.064 0 0
1 81 GLN QG 105 no 100.0 100.0 0.064 0.064 0.000 3 0 no 0.000 0 0
1 82 ARG QB 80 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.019 0 0
1 82 ARG QD 42 no 100.0 99.9 0.617 0.618 0.001 14 4 no 0.064 0 0
1 85 ILE QG 72 no 75.0 100.0 0.214 0.214 0.000 9 0 no 0.016 0 0
1 87 ARG QB 85 no 100.0 100.0 0.798 0.798 0.000 7 4 no 0.067 0 0
1 87 ARG QG 96 no 70.0 100.0 0.085 0.085 0.000 5 4 no 0.005 0 0
1 88 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.005 0 0
1 89 GLU QB 103 no 100.0 100.0 0.980 0.980 0.000 3 0 no 0.039 0 0
1 90 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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