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 |
|
|
425254 |
2gg1   |
6800 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gg1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 127
_Stereo_assign_list.Swap_count 34
_Stereo_assign_list.Swap_percentage 26.8
_Stereo_assign_list.Deassign_count 28
_Stereo_assign_list.Deassign_percentage 22.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 61.637
_Stereo_assign_list.Total_e_high_states 307.335
_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 11 TYR QB 123 no 100.0 100.0 0.686 0.686 0.000 2 1 no 0.000 0 0
1 13 VAL QG 35 no 90.0 84.1 18.328 21.793 3.465 14 6 yes 2.244 12 18
1 14 CYS QB 27 yes 90.0 85.4 4.913 5.752 0.839 16 8 yes 1.293 5 19
1 15 ASP QB 64 no 100.0 85.6 3.768 4.400 0.632 10 4 no 0.296 0 0
1 16 LYS QB 39 no 60.0 93.0 0.158 0.170 0.012 14 8 no 0.262 0 0
1 16 LYS QD 85 yes 100.0 99.5 0.146 0.147 0.001 8 7 no 0.087 0 0
1 16 LYS QE 110 no 50.0 4.3 0.012 0.269 0.257 5 4 yes 1.019 2 7
1 16 LYS QG 37 no 45.0 35.4 0.574 1.623 1.049 14 7 yes 1.644 9 18
1 18 LYS QB 17 yes 100.0 83.2 6.305 7.582 1.277 18 8 yes 1.443 3 5
1 18 LYS QD 90 yes 80.0 95.6 0.513 0.537 0.024 7 4 no 0.296 0 0
1 18 LYS QE 122 no 40.0 22.7 0.210 0.925 0.715 3 3 no 0.635 0 1
1 18 LYS QG 91 no 25.0 57.2 0.192 0.335 0.143 7 5 no 0.274 0 0
1 19 PHE QB 57 no 70.0 63.5 0.862 1.357 0.495 11 5 yes 1.523 13 17
1 21 TRP QB 86 no 100.0 99.8 0.954 0.956 0.002 7 1 no 0.000 0 0
1 22 LYS QB 12 no 100.0 86.6 7.390 8.533 1.143 21 13 yes 0.912 0 34
1 22 LYS QD 112 no 65.0 14.7 0.084 0.567 0.484 5 5 no 0.790 0 9
1 22 LYS QE 121 no 50.0 77.3 0.071 0.092 0.021 3 3 no 0.020 0 0
1 22 LYS QG 74 no 40.0 2.3 0.034 1.493 1.458 9 6 yes 1.323 9 32
1 23 ARG QB 48 yes 95.0 77.5 0.883 1.139 0.256 13 8 no 0.493 0 0
1 23 ARG QD 109 no 55.0 51.6 0.010 0.020 0.010 5 4 no 0.174 0 0
1 23 ARG QG 99 no 55.0 23.4 0.011 0.049 0.038 6 4 no 0.460 0 0
1 25 PRO QB 82 yes 100.0 96.9 0.681 0.703 0.022 8 4 no 0.339 0 0
1 25 PRO QD 65 no 100.0 86.6 5.604 6.468 0.863 10 6 no 0.334 0 0
1 25 PRO QG 25 no 100.0 35.4 2.372 6.694 4.322 16 7 no 0.829 0 5
1 27 ASP QB 105 no 50.0 74.2 0.514 0.693 0.179 5 1 yes 1.026 1 4
1 28 SER QB 73 no 100.0 96.3 2.026 2.103 0.077 9 4 no 0.320 0 0
1 29 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 HIS QB 93 no 50.0 5.5 0.000 0.005 0.004 6 0 no 0.108 0 0
1 31 ASP QB 92 no 60.0 53.4 0.009 0.017 0.008 6 0 no 0.265 0 0
1 33 VAL QG 6 yes 100.0 97.2 8.039 8.267 0.229 28 6 yes 0.818 0 18
1 34 VAL QG 2 no 100.0 87.7 12.321 14.043 1.721 30 8 yes 0.585 0 15
1 35 MET QB 10 yes 100.0 56.2 2.069 3.684 1.615 23 11 no 0.299 0 0
1 35 MET QG 13 no 70.0 23.1 0.826 3.572 2.746 21 14 yes 1.431 7 30
1 36 GLU QB 26 yes 100.0 97.6 1.080 1.107 0.027 16 8 no 0.191 0 0
1 36 GLU QG 34 no 80.0 70.5 1.997 2.833 0.836 14 6 yes 1.599 4 18
1 37 VAL QG 4 no 100.0 94.8 12.151 12.817 0.666 29 15 yes 1.097 3 20
1 38 GLY QA 87 no 100.0 38.1 0.254 0.667 0.413 7 2 no 0.790 0 9
1 39 PHE QB 72 no 65.0 17.9 0.606 3.384 2.779 9 4 yes 1.592 9 16
1 41 GLY QA 103 no 100.0 89.0 0.082 0.092 0.010 5 0 no 0.204 0 0
1 43 ARG QB 118 no 40.0 61.0 0.008 0.013 0.005 4 2 no 0.137 0 0
1 43 ARG QG 115 yes 100.0 100.0 1.889 1.889 0.000 4 1 no 0.040 0 0
1 44 PRO QB 41 yes 100.0 87.5 1.422 1.625 0.203 14 9 yes 1.023 1 4
1 44 PRO QD 111 no 100.0 99.5 0.011 0.011 0.000 5 5 no 0.000 0 0
1 44 PRO QG 59 no 100.0 99.6 3.118 3.131 0.013 11 9 no 0.190 0 0
1 45 CYS QB 24 yes 95.0 32.7 0.389 1.190 0.801 16 3 yes 0.792 0 22
1 46 ARG QB 28 no 100.0 45.4 3.389 7.462 4.073 16 9 no 0.978 0 8
1 46 ARG QD 97 no 80.0 58.7 0.844 1.437 0.593 6 3 yes 1.742 4 6
1 46 ARG QG 108 no 85.0 76.3 0.028 0.037 0.009 5 4 no 0.336 0 0
1 48 PRO QB 55 yes 100.0 81.3 5.451 6.703 1.252 12 9 no 0.851 0 6
1 48 PRO QD 68 yes 100.0 78.1 0.881 1.128 0.247 10 7 no 0.000 0 0
1 48 PRO QG 23 yes 100.0 78.2 3.494 4.470 0.976 17 14 yes 2.025 4 4
1 49 VAL QG 20 no 90.0 96.4 3.334 3.458 0.123 17 8 no 0.726 0 3
1 50 ARG QB 36 no 100.0 99.8 0.190 0.190 0.000 14 7 no 0.052 0 0
1 50 ARG QD 83 no 100.0 99.5 0.441 0.443 0.002 8 6 no 0.119 0 0
1 50 ARG QG 7 yes 100.0 90.6 6.677 7.370 0.693 28 15 yes 0.981 0 20
1 52 VAL QG 14 no 100.0 100.0 8.642 8.642 0.000 20 6 no 0.000 0 0
1 54 HIS QB 102 no 25.0 19.3 0.042 0.217 0.175 5 0 no 0.949 0 5
1 55 GLY QA 96 yes 100.0 98.4 0.539 0.548 0.009 6 2 no 0.112 0 0
1 56 VAL QG 60 no 100.0 99.9 5.378 5.383 0.006 10 1 no 0.234 0 0
1 57 PRO QB 43 no 100.0 100.0 0.082 0.082 0.000 14 12 no 0.224 0 0
1 57 PRO QD 46 no 100.0 97.0 1.594 1.643 0.049 13 7 no 0.223 0 0
1 57 PRO QG 32 yes 100.0 82.1 3.120 3.800 0.680 15 13 no 0.324 0 0
1 58 GLU QB 50 no 85.0 82.8 0.274 0.330 0.057 12 4 no 0.636 0 2
1 58 GLU QG 89 no 65.0 81.5 1.117 1.370 0.253 7 4 yes 1.080 1 9
1 59 VAL QG 79 no 100.0 97.8 7.322 7.487 0.165 8 3 no 0.800 0 7
1 60 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 60 ASN QD 62 yes 100.0 100.0 0.177 0.178 0.000 10 4 no 0.012 0 0
1 61 VAL QG 5 no 100.0 99.6 4.417 4.436 0.019 28 3 no 0.186 0 0
1 63 MET QB 78 no 50.0 73.9 0.375 0.508 0.133 8 3 no 0.659 0 3
1 63 MET QG 107 no 90.0 82.0 0.178 0.217 0.039 5 3 no 0.590 0 1
1 64 LEU QB 18 yes 100.0 99.3 1.179 1.187 0.008 18 9 no 0.327 0 0
1 64 LEU QD 3 no 100.0 96.2 9.529 9.901 0.373 30 11 no 0.327 0 0
1 65 ILE QG 8 yes 100.0 89.4 5.014 5.606 0.592 23 6 no 0.320 0 0
1 67 PRO QB 67 no 100.0 96.0 0.091 0.095 0.004 10 7 no 0.384 0 0
1 67 PRO QD 30 yes 100.0 97.0 0.230 0.237 0.007 15 7 no 0.171 0 0
1 67 PRO QG 84 no 100.0 75.6 0.280 0.370 0.090 8 7 no 0.384 0 0
1 68 ASN QB 95 no 30.0 38.9 0.002 0.005 0.003 6 2 no 0.131 0 0
1 68 ASN QD 125 no 100.0 100.0 0.001 0.001 0.000 2 2 no 0.087 0 0
1 69 PRO QB 71 no 75.0 28.1 0.072 0.256 0.184 9 4 no 0.177 0 0
1 69 PRO QD 38 yes 100.0 88.8 0.410 0.462 0.052 14 8 no 0.726 0 2
1 69 PRO QG 19 no 70.0 13.5 0.007 0.048 0.042 18 12 no 0.535 0 1
1 71 MET QB 53 no 50.0 17.9 0.976 5.442 4.466 12 6 yes 2.530 24 44
1 71 MET QG 117 no 70.0 90.6 0.064 0.070 0.007 4 2 no 0.971 0 1
1 72 GLU QB 58 yes 100.0 78.3 1.395 1.781 0.386 11 7 no 0.455 0 0
1 72 GLU QG 69 no 30.0 9.6 0.031 0.325 0.294 10 8 no 0.770 0 1
1 73 ASN QB 106 no 30.0 100.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 73 ASN QD 98 yes 100.0 96.0 2.118 2.206 0.089 6 4 no 0.988 0 2
1 74 ASN QB 116 no 45.0 40.4 0.029 0.073 0.043 4 2 no 0.400 0 0
1 74 ASN QD 120 no 40.0 53.4 0.167 0.313 0.146 4 4 no 0.988 0 2
1 75 GLY QA 77 no 100.0 95.8 1.413 1.475 0.062 8 3 no 0.368 0 0
1 76 GLY QA 52 no 95.0 94.3 0.364 0.386 0.022 12 6 no 0.175 0 0
1 77 GLY QA 76 no 100.0 0.0 0.000 0.009 0.009 8 2 no 0.233 0 0
1 78 PHE QB 104 no 80.0 91.2 0.477 0.523 0.046 5 1 no 0.785 0 1
1 79 ILE QG 29 yes 95.0 99.0 5.646 5.704 0.058 15 5 no 0.513 0 1
1 80 GLU QB 56 no 100.0 91.6 1.851 2.021 0.170 11 5 no 0.420 0 0
1 80 GLU QG 66 yes 100.0 63.9 0.529 0.828 0.299 10 7 no 0.785 0 1
1 81 MET QB 22 yes 100.0 49.0 2.521 5.148 2.627 17 10 no 0.524 0 1
1 81 MET QG 54 no 60.0 72.7 0.025 0.034 0.009 12 8 no 0.594 0 1
1 82 GLN QB 21 no 60.0 19.1 0.530 2.776 2.245 17 9 no 0.586 0 2
1 82 GLN QE 47 yes 100.0 96.6 4.805 4.974 0.169 13 8 no 0.394 0 0
1 82 GLN QG 51 no 60.0 75.7 0.198 0.262 0.064 12 6 no 0.698 0 8
1 85 PRO QB 81 no 100.0 98.4 0.042 0.043 0.001 8 4 no 0.249 0 0
1 85 PRO QD 100 yes 100.0 99.8 1.869 1.873 0.004 6 6 no 0.122 0 0
1 85 PRO QG 127 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 86 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 87 ASP QB 61 no 90.0 89.2 2.573 2.883 0.310 10 4 no 0.998 0 5
1 88 ASN QB 33 no 100.0 96.2 2.353 2.445 0.092 14 6 no 0.216 0 0
1 88 ASN QD 119 no 100.0 94.0 1.495 1.591 0.096 4 4 no 0.603 0 3
1 89 ILE QG 70 no 50.0 73.2 0.010 0.013 0.004 9 3 no 0.197 0 0
1 90 ILE QG 31 yes 100.0 95.8 13.805 14.416 0.611 15 11 no 0.339 0 0
1 91 TYR QB 44 yes 100.0 98.2 0.133 0.136 0.002 13 5 no 0.206 0 0
1 91 TYR QE 126 no 50.0 6.3 0.091 1.451 1.360 1 0 yes 2.046 10 10
1 92 VAL QG 11 no 100.0 99.4 2.999 3.018 0.018 22 9 no 0.367 0 0
1 93 GLY QA 40 yes 100.0 25.9 0.245 0.946 0.702 14 9 yes 0.702 0 16
1 94 ASP QB 113 no 5.0 84.4 0.003 0.003 0.000 4 0 no 0.099 0 0
1 95 LEU QB 9 yes 100.0 96.8 5.243 5.416 0.173 23 7 yes 1.462 1 2
1 95 LEU QD 1 no 55.0 27.0 0.084 0.312 0.228 33 11 no 0.750 0 6
1 96 ASN QB 49 no 95.0 4.2 0.008 0.190 0.182 12 1 no 0.550 0 3
1 97 HIS QB 75 no 90.0 87.0 1.237 1.421 0.185 8 2 yes 1.169 1 2
1 98 GLN QB 45 no 100.0 100.0 0.004 0.004 0.000 13 7 no 0.197 0 0
1 98 GLN QE 124 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 98 GLN QG 42 no 90.0 50.2 0.474 0.944 0.470 14 10 yes 1.295 1 4
1 99 TRP QB 94 no 100.0 88.0 0.761 0.865 0.104 6 1 no 0.417 0 0
1 100 PHE QB 88 no 85.0 41.5 0.189 0.454 0.265 7 4 no 0.897 0 5
1 101 GLN QB 16 no 100.0 77.2 7.645 9.899 2.254 18 7 no 0.879 0 2
1 101 GLN QE 80 no 100.0 99.5 2.752 2.767 0.015 8 4 no 0.195 0 0
1 101 GLN QG 15 no 55.0 6.1 0.169 2.757 2.588 19 11 yes 2.450 13 32
stop_
save_
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