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 |
|
|
549551 |
2lvk   |
18573 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lvk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 114
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 4.4
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 5.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 48.169
_Stereo_assign_list.Total_e_high_states 756.622
_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 2 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0
1 3 ASP QB 72 no 0.0 0.0 0.000 0.000 0.000 10 2 no 0.009 0 0
1 4 MET QB 30 no 100.0 100.0 3.346 3.347 0.001 20 7 no 0.056 0 0
1 4 MET QG 43 no 100.0 100.0 2.187 2.187 0.000 16 6 no 0.012 0 0
1 5 GLU QB 75 no 100.0 100.0 0.979 0.979 0.000 10 6 no 0.018 0 0
1 5 GLU QG 73 no 100.0 100.0 1.139 1.139 0.000 10 5 no 0.008 0 0
1 6 ARG QB 95 no 100.0 100.0 1.114 1.114 0.000 5 2 no 0.013 0 0
1 6 ARG QD 103 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 6 ARG QG 57 no 100.0 100.0 0.638 0.638 0.000 13 3 no 0.017 0 0
1 7 ILE QG 19 no 100.0 100.0 10.114 10.115 0.001 25 8 no 0.044 0 0
1 8 PHE QB 53 no 100.0 100.0 2.774 2.774 0.000 14 5 no 0.008 0 0
1 9 LYS QB 93 no 100.0 100.0 1.784 1.784 0.000 5 0 no 0.000 0 0
1 9 LYS QD 88 no 100.0 100.0 1.503 1.503 0.000 6 1 no 0.009 0 0
1 9 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 9 LYS QG 60 no 100.0 100.0 3.549 3.549 0.000 13 5 no 0.007 0 0
1 10 ARG QB 32 no 100.0 69.1 4.234 6.124 1.890 20 10 no 0.050 0 0
1 10 ARG QG 46 no 100.0 100.0 3.977 3.977 0.000 15 7 no 0.007 0 0
1 11 PHE QB 16 no 100.0 99.8 4.838 4.849 0.011 25 6 no 0.117 0 0
1 11 PHE QD 42 no 100.0 100.0 70.484 70.484 0.000 16 6 no 0.000 0 0
1 11 PHE QE 105 no 100.0 100.0 14.937 14.937 0.000 3 2 no 0.000 0 0
1 12 ASP QB 38 no 100.0 100.0 3.844 3.845 0.001 16 1 no 0.062 0 0
1 14 ASN QB 28 no 100.0 94.9 3.672 3.870 0.198 21 7 no 0.425 0 0
1 14 ASN QD 83 no 100.0 66.3 1.236 1.866 0.630 8 3 yes 0.749 0 20
1 15 GLY QA 80 no 100.0 100.0 2.532 2.533 0.000 9 3 no 0.044 0 0
1 16 ASP QB 101 no 100.0 0.0 0.000 0.201 0.201 4 0 no 0.466 0 0
1 17 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 18 LYS QB 25 no 100.0 59.8 6.229 10.414 4.185 23 14 yes 1.538 2 2
1 18 LYS QD 62 no 100.0 100.0 4.281 4.282 0.000 13 11 no 0.017 0 0
1 18 LYS QE 104 no 100.0 0.0 0.000 0.046 0.046 4 4 no 0.000 0 0
1 18 LYS QG 41 no 100.0 94.5 3.547 3.753 0.205 16 4 no 0.000 0 0
1 19 ILE QG 37 no 100.0 99.5 9.125 9.174 0.049 18 6 no 0.203 0 0
1 20 SER QB 64 no 0.0 0.0 0.000 10.115 10.115 12 2 yes 2.791 2 2
1 21 LEU QB 23 no 100.0 99.9 5.657 5.660 0.004 23 7 no 0.071 0 0
1 21 LEU QD 4 no 100.0 100.0 13.798 13.798 0.000 33 12 no 0.000 0 0
1 22 SER QB 63 no 100.0 100.0 2.697 2.697 0.000 12 1 no 0.081 0 0
1 23 GLU QB 29 no 100.0 100.0 5.516 5.516 0.000 20 3 no 0.014 0 0
1 23 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 24 LEU QB 12 no 100.0 100.0 4.336 4.338 0.002 27 14 no 0.127 0 0
1 24 LEU QD 10 no 100.0 99.9 1.686 1.688 0.002 27 11 no 0.055 0 0
1 26 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 28 LEU QB 8 no 100.0 99.3 6.086 6.127 0.041 29 8 no 0.317 0 0
1 28 LEU QD 14 no 100.0 100.0 12.556 12.556 0.000 26 9 no 0.000 0 0
1 29 ARG QB 56 no 100.0 98.9 4.113 4.158 0.045 13 3 no 0.230 0 0
1 29 ARG QD 55 no 100.0 100.0 2.899 2.900 0.000 13 2 no 0.032 0 0
1 29 ARG QG 39 no 100.0 100.0 0.847 0.847 0.000 16 3 no 0.000 0 0
1 31 LEU QB 70 no 100.0 99.6 5.722 5.744 0.022 10 1 no 0.160 0 0
1 31 LEU QD 35 no 100.0 99.9 3.521 3.523 0.002 18 2 no 0.120 0 0
1 35 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 37 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QB 76 no 100.0 100.0 1.743 1.743 0.001 9 0 no 0.050 0 0
1 38 GLU QG 110 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.122 0 0
1 39 VAL QG 1 no 100.0 100.0 9.946 9.946 0.000 43 14 no 0.000 0 0
1 40 GLN QB 65 no 100.0 99.9 7.002 7.006 0.004 12 8 no 0.084 0 0
1 40 GLN QE 94 no 100.0 99.9 1.405 1.406 0.002 5 2 no 0.058 0 0
1 40 GLN QG 36 no 100.0 99.9 4.097 4.100 0.003 18 3 no 0.093 0 0
1 41 ARG QB 82 no 100.0 99.9 2.191 2.193 0.002 8 2 no 0.081 0 0
1 41 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 41 ARG QG 91 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.081 0 0
1 42 MET QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 MET QG 18 no 100.0 99.9 2.514 2.517 0.003 25 8 no 0.058 0 0
1 43 MET QB 26 no 100.0 99.5 4.746 4.770 0.024 22 8 no 0.161 0 0
1 43 MET QG 3 no 100.0 100.0 3.180 3.180 0.000 35 15 no 0.036 0 0
1 45 GLU QB 85 no 100.0 100.0 1.660 1.660 0.000 7 3 no 0.000 0 0
1 45 GLU QG 59 no 100.0 100.0 2.726 2.726 0.000 13 4 no 0.000 0 0
1 46 ILE QG 24 no 100.0 100.0 3.624 3.624 0.000 23 8 no 0.026 0 0
1 47 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 49 ASP QB 97 no 85.0 0.0 0.000 0.094 0.094 4 0 no 0.253 0 0
1 50 GLY QA 51 no 100.0 93.5 2.317 2.478 0.162 14 4 no 0.417 0 0
1 51 ASP QB 89 no 5.0 0.0 0.000 0.168 0.168 6 2 no 0.417 0 0
1 52 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PHE QB 6 no 100.0 90.7 12.071 13.312 1.241 31 13 no 0.601 0 4
1 53 PHE QD 15 yes 95.0 94.6 58.837 62.184 3.347 26 12 yes 3.959 13 18
1 53 PHE QE 69 yes 95.0 94.5 27.819 29.427 1.608 11 6 yes 2.835 5 9
1 54 ILE QG 33 no 100.0 99.9 3.899 3.903 0.003 19 3 no 0.093 0 0
1 55 ASP QB 40 no 100.0 99.6 1.704 1.712 0.007 16 4 no 0.128 0 0
1 56 PHE QB 54 no 100.0 99.6 1.094 1.098 0.004 14 7 no 0.078 0 0
1 56 PHE QD 77 no 100.0 100.0 23.079 23.079 0.000 9 2 no 0.000 0 0
1 56 PHE QE 66 no 100.0 100.0 38.101 38.101 0.000 12 9 no 0.012 0 0
1 57 ASN QB 50 no 100.0 100.0 6.850 6.850 0.000 14 4 no 0.026 0 0
1 57 ASN QD 79 no 100.0 100.0 6.049 6.049 0.000 9 3 no 0.007 0 0
1 58 GLU QB 13 no 100.0 100.0 3.448 3.448 0.000 26 3 no 0.028 0 0
1 58 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 59 PHE QB 34 no 100.0 100.0 6.163 6.165 0.001 19 5 no 0.055 0 0
1 59 PHE QD 44 no 100.0 100.0 72.615 72.618 0.003 16 7 no 0.093 0 0
1 59 PHE QE 114 no 100.0 100.0 0.008 0.008 0.000 1 1 no 0.000 0 0
1 60 ILE QG 9 no 100.0 100.0 5.451 5.453 0.001 28 11 no 0.052 0 0
1 61 SER QB 52 no 100.0 99.9 2.017 2.020 0.003 14 5 no 0.066 0 0
1 62 PHE QB 17 no 100.0 99.8 2.666 2.671 0.005 25 8 no 0.078 0 0
1 62 PHE QD 113 no 100.0 100.0 0.057 0.057 0.000 1 1 no 0.000 0 0
1 62 PHE QE 86 no 100.0 100.0 27.192 27.196 0.003 7 5 no 0.081 0 0
1 63 CYS QB 27 no 100.0 99.9 4.104 4.107 0.003 21 3 no 0.078 0 0
1 64 ASN QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASN QB 21 no 100.0 100.0 5.415 5.415 0.000 24 10 no 0.027 0 0
1 66 ASN QD 67 no 100.0 99.9 7.318 7.325 0.007 11 4 no 0.096 0 0
1 67 PRO QB 112 no 100.0 0.0 0.000 0.009 0.009 2 2 no 0.105 0 0
1 67 PRO QD 49 no 100.0 99.8 3.591 3.597 0.006 14 4 no 0.096 0 0
1 68 GLY QA 61 no 100.0 99.9 7.375 7.385 0.009 13 8 no 0.105 0 0
1 69 LEU QB 58 no 100.0 100.0 3.184 3.184 0.000 13 4 no 0.021 0 0
1 69 LEU QD 11 no 100.0 100.0 4.456 4.457 0.001 27 12 no 0.043 0 0
1 70 MET QB 74 no 100.0 100.0 3.175 3.175 0.000 10 6 no 0.027 0 0
1 70 MET QG 31 no 100.0 100.0 9.009 9.009 0.000 20 8 no 0.022 0 0
1 71 LYS QB 78 no 100.0 100.0 1.431 1.431 0.000 9 3 no 0.000 0 0
1 71 LYS QD 92 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.022 0 0
1 71 LYS QG 68 no 100.0 100.0 1.624 1.625 0.000 11 6 no 0.037 0 0
1 72 ASP QB 22 no 100.0 98.1 4.591 4.680 0.089 23 7 no 0.305 0 0
1 73 VAL QG 5 no 100.0 100.0 11.409 11.409 0.000 31 13 no 0.010 0 0
1 75 LYS QB 71 no 100.0 100.0 3.977 3.977 0.000 10 2 no 0.000 0 0
1 75 LYS QD 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 LYS QE 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QG 20 no 100.0 99.6 4.090 4.106 0.017 25 10 no 0.114 0 0
1 76 VAL QG 7 yes 100.0 3.5 0.867 24.461 23.593 30 17 yes 2.344 40 80
1 77 PHE QB 2 no 100.0 99.5 8.064 8.108 0.044 39 23 no 0.226 0 0
1 77 PHE QD 45 yes 100.0 100.0 32.605 32.606 0.000 16 8 no 0.037 0 0
1 77 PHE QE 48 yes 100.0 99.7 14.402 14.446 0.044 14 4 no 0.189 0 0
stop_
save_
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