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 |
|
|
631776 |
5zb6   |
16864 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5zb6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 105
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 6.7
_Stereo_assign_list.Deassign_count 42
_Stereo_assign_list.Deassign_percentage 40.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 41.488
_Stereo_assign_list.Total_e_high_states 187.682
_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 24 MET QG 98 no 20.0 97.3 0.066 0.068 0.002 2 0 no 0.095 0 0
1 26 GLU QG 97 no 30.0 31.1 0.003 0.009 0.006 2 0 no 0.220 0 0
1 30 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLY QA 12 no 40.0 25.9 0.209 0.806 0.597 10 3 yes 1.104 1 8
1 37 LYS QB 91 no 100.0 89.4 3.021 3.379 0.358 3 1 no 0.061 0 0
1 37 LYS QG 68 no 70.0 68.3 0.133 0.195 0.062 5 2 no 0.245 0 0
1 38 SER QB 67 no 60.0 90.6 0.399 0.441 0.042 5 2 no 0.515 0 1
1 39 LYS QB 33 no 100.0 96.3 1.655 1.718 0.063 7 1 no 0.534 0 1
1 39 LYS QD 87 no 100.0 80.5 1.576 1.959 0.383 3 0 yes 1.023 2 5
1 39 LYS QG 50 yes 80.0 84.5 0.259 0.307 0.048 6 1 no 0.527 0 1
1 40 VAL QG 5 no 100.0 95.2 1.462 1.535 0.073 11 2 no 0.422 0 0
1 41 GLU QB 73 yes 90.0 52.7 1.094 2.078 0.984 4 0 yes 1.545 5 6
1 41 GLU QG 41 no 40.0 27.5 0.174 0.635 0.461 6 0 yes 1.265 2 6
1 44 LEU QB 59 no 100.0 98.7 1.132 1.146 0.015 5 0 no 0.383 0 0
1 44 LEU QD 32 no 40.0 35.4 0.057 0.162 0.105 7 1 no 0.516 0 1
1 45 SER QB 86 yes 100.0 86.8 0.478 0.551 0.073 3 0 no 0.611 0 1
1 48 HIS QB 8 no 100.0 96.2 4.660 4.843 0.184 10 0 no 0.702 0 3
1 49 PHE QB 4 no 100.0 79.3 2.857 3.605 0.748 11 2 no 0.875 0 9
1 49 PHE QD 105 no 10.0 100.0 0.138 0.138 0.000 1 0 no 0.000 0 0
1 50 LYS QB 65 no 20.0 100.0 0.011 0.011 0.000 5 1 no 0.000 0 0
1 50 LYS QD 52 no 60.0 18.6 0.385 2.071 1.686 6 2 yes 1.324 5 17
1 50 LYS QG 49 no 80.0 78.2 0.431 0.551 0.120 6 1 no 0.676 0 2
1 51 LEU QB 77 no 100.0 86.4 2.870 3.324 0.454 4 1 yes 0.743 0 8
1 51 LEU QD 2 no 100.0 95.1 13.779 14.486 0.706 18 2 no 0.989 0 11
1 53 ASN QB 24 no 90.0 87.6 4.711 5.376 0.666 8 1 yes 0.817 0 12
1 54 ASP QB 23 no 50.0 23.2 0.082 0.352 0.270 8 1 yes 0.764 0 5
1 55 SER QB 34 no 40.0 41.7 0.412 0.987 0.575 7 2 yes 1.234 1 8
1 56 HIS QB 58 no 50.0 68.5 0.523 0.764 0.240 5 0 yes 1.529 1 1
1 57 LYS QB 72 no 80.0 47.5 0.067 0.141 0.074 4 0 no 0.843 0 2
1 57 LYS QD 104 no 30.0 17.8 0.034 0.189 0.155 1 0 no 0.796 0 2
1 57 LYS QG 28 no 60.0 18.8 0.145 0.773 0.628 7 0 yes 1.505 2 4
1 58 HIS QB 71 no 100.0 96.5 0.666 0.690 0.024 4 0 no 0.340 0 0
1 60 GLY QA 48 no 70.0 22.1 0.086 0.387 0.302 6 1 yes 1.345 1 4
1 61 HIS QB 76 no 70.0 7.0 0.013 0.188 0.175 4 1 no 0.000 0 0
1 62 TYR QB 57 no 70.0 100.0 0.359 0.359 0.000 5 0 no 0.030 0 0
1 64 ARG QB 47 no 100.0 72.7 0.699 0.962 0.263 6 1 no 0.464 0 0
1 64 ARG QD 103 no 90.0 25.6 0.061 0.239 0.178 1 0 yes 1.537 1 1
1 64 ARG QG 85 no 10.0 78.5 0.014 0.018 0.004 3 0 no 0.196 0 0
1 65 ASP QB 46 no 50.0 67.1 0.623 0.927 0.305 6 1 yes 1.281 1 3
1 66 GLY QA 31 no 70.0 43.4 0.247 0.570 0.323 7 1 no 0.433 0 0
1 67 SER QB 22 no 90.0 75.5 3.732 4.945 1.213 8 1 yes 1.578 4 10
1 70 SER QB 70 no 100.0 87.1 1.132 1.300 0.168 4 0 no 0.769 0 3
1 71 ASP QB 16 no 80.0 39.5 0.486 1.230 0.744 9 1 yes 1.030 1 9
1 73 GLY QA 27 no 40.0 100.0 0.083 0.083 0.000 7 0 no 0.000 0 0
1 74 GLU QB 21 no 100.0 78.8 3.178 4.031 0.853 8 1 yes 1.527 3 7
1 74 GLU QG 102 no 80.0 97.9 1.281 1.309 0.028 1 0 no 0.463 0 0
1 76 HIS QB 17 no 20.0 41.6 0.180 0.432 0.252 9 2 no 0.699 0 6
1 77 PHE QB 11 no 80.0 96.5 0.427 0.443 0.016 10 2 no 0.289 0 0
1 78 ARG QB 10 no 100.0 73.8 1.568 2.125 0.557 10 2 yes 1.157 1 9
1 78 ARG QD 95 no 60.0 26.7 0.099 0.371 0.272 2 0 yes 0.920 0 6
1 78 ARG QG 20 no 100.0 74.0 2.054 2.773 0.720 8 0 yes 1.181 3 9
1 79 LEU QB 19 no 100.0 81.2 2.296 2.829 0.533 8 0 yes 1.390 1 10
1 79 LEU QD 6 no 90.0 80.1 1.697 2.117 0.421 11 3 yes 1.527 2 2
1 80 GLU QB 7 no 70.0 27.1 0.607 2.241 1.635 11 6 yes 1.513 6 13
1 80 GLU QG 69 no 60.0 48.3 0.419 0.868 0.449 5 4 no 0.919 0 1
1 81 VAL QG 1 no 50.0 23.0 0.800 3.484 2.684 18 1 yes 1.450 13 23
1 83 SER QB 3 no 100.0 81.5 3.668 4.501 0.833 14 2 yes 1.124 1 12
1 84 ASP QB 26 no 80.0 96.2 0.088 0.092 0.003 7 0 no 0.832 0 1
1 86 PHE QB 40 no 40.0 100.0 0.129 0.129 0.000 6 0 no 0.000 0 0
1 87 LYS QB 64 no 90.0 54.1 1.118 2.068 0.950 5 1 yes 1.423 4 7
1 87 LYS QD 84 no 90.0 87.7 1.824 2.081 0.256 3 0 no 0.881 0 4
1 87 LYS QG 100 no 90.0 70.6 1.254 1.775 0.521 2 2 no 0.961 0 3
1 88 GLY QA 63 no 60.0 84.7 0.108 0.128 0.020 5 1 no 0.442 0 0
1 89 LEU QB 83 no 50.0 84.1 0.795 0.945 0.150 3 0 no 0.971 0 1
1 89 LEU QD 39 no 50.0 5.3 0.041 0.776 0.735 6 0 yes 1.169 1 13
1 91 LEU QB 90 no 100.0 88.3 1.769 2.002 0.233 3 1 no 0.961 0 3
1 91 LEU QD 75 no 90.0 77.4 1.945 2.513 0.569 4 1 yes 1.221 1 9
1 92 VAL QG 18 no 100.0 91.5 0.652 0.713 0.061 8 0 no 0.486 0 0
1 93 LYS QB 89 no 90.0 97.1 0.492 0.507 0.015 3 1 no 0.000 0 0
1 93 LYS QD 74 yes 80.0 23.7 0.450 1.896 1.446 4 1 yes 1.626 3 7
1 93 LYS QG 62 no 50.0 77.9 3.174 4.073 0.899 5 1 yes 0.791 0 6
1 94 ARG QB 38 no 80.0 80.7 0.756 0.936 0.181 6 0 no 0.759 0 4
1 94 ARG QD 99 no 50.0 77.3 1.633 2.113 0.480 2 1 no 0.713 0 1
1 94 ARG QG 37 no 40.0 17.7 0.222 1.251 1.029 6 0 yes 1.257 4 9
1 95 HIS QB 82 no 10.0 100.0 0.007 0.007 0.000 3 0 no 0.000 0 0
1 96 GLN QB 36 no 100.0 100.0 0.295 0.295 0.000 6 0 no 0.000 0 0
1 96 GLN QG 9 no 90.0 66.6 2.627 3.946 1.320 10 2 yes 1.163 5 16
1 97 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 97 LEU QD 61 no 100.0 96.5 10.827 11.217 0.389 5 1 yes 1.019 1 8
1 98 ILE QG 94 no 100.0 75.5 1.575 2.087 0.512 2 0 yes 0.896 0 9
1 99 TYR QB 60 no 90.0 96.0 2.166 2.256 0.090 5 1 no 0.159 0 0
1 100 GLY QA 45 yes 100.0 100.0 0.188 0.188 0.000 6 1 no 0.000 0 0
1 101 LEU QB 93 no 40.0 99.8 0.424 0.424 0.001 2 0 no 0.056 0 0
1 101 LEU QD 66 no 90.0 98.8 2.955 2.990 0.035 5 2 no 0.592 0 1
1 102 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 103 SER QB 56 no 90.0 76.9 1.929 2.510 0.581 5 0 yes 1.499 2 3
1 104 ASP QB 51 no 100.0 90.2 3.927 4.353 0.426 6 2 no 0.000 0 0
1 105 GLU QB 30 yes 100.0 100.0 0.153 0.153 0.000 7 1 no 0.000 0 0
1 105 GLU QG 54 no 90.0 81.8 3.191 3.903 0.712 6 3 yes 0.702 0 10
1 106 PHE QB 88 yes 100.0 100.0 0.101 0.101 0.000 3 1 no 0.000 0 0
1 107 LYS QB 29 no 100.0 90.3 4.038 4.470 0.432 7 1 no 0.827 0 7
1 107 LYS QD 92 no 60.0 16.5 0.148 0.900 0.751 2 0 yes 1.556 4 4
1 107 LYS QG 44 no 80.0 85.2 2.820 3.311 0.491 6 1 no 0.612 0 1
1 109 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 110 LEU QB 43 no 10.0 4.1 0.011 0.267 0.256 6 1 no 0.915 0 3
1 110 LEU QD 25 no 100.0 94.1 9.212 9.794 0.581 8 3 yes 1.025 1 13
1 111 HIS QB 14 no 80.0 90.5 2.811 3.106 0.296 9 0 no 0.848 0 5
1 113 LEU QB 55 no 40.0 1.6 0.006 0.376 0.370 5 0 yes 1.330 1 3
1 113 LEU QD 78 no 50.0 94.6 0.485 0.513 0.028 4 2 no 0.455 0 0
1 114 SER QB 13 no 90.0 87.2 0.825 0.947 0.121 9 0 no 0.756 0 2
1 115 MET QB 35 no 40.0 48.0 0.161 0.335 0.174 7 3 no 0.319 0 0
1 115 MET QG 53 no 50.0 70.1 5.684 8.104 2.420 6 3 yes 1.520 3 7
1 118 LYS QB 15 no 100.0 81.0 3.539 4.367 0.828 9 1 yes 2.164 6 8
1 118 LYS QG 42 no 50.0 45.8 0.339 0.740 0.401 6 1 yes 1.180 1 4
1 122 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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