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 |
|
|
618098 |
5ix9   |
30040 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5ix9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 92
_Stereo_assign_list.Swap_count 23
_Stereo_assign_list.Swap_percentage 25.0
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 14.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 24.005
_Stereo_assign_list.Total_e_high_states 313.345
_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 13 ASN QB 53 no 95.0 77.3 0.069 0.089 0.020 11 4 no 0.422 0 0
1 13 ASN QD 68 no 5.0 88.2 0.002 0.002 0.000 8 4 no 0.074 0 0
1 15 ILE QG 20 no 100.0 98.1 1.739 1.773 0.034 17 0 no 0.211 0 0
1 16 GLY QA 12 yes 100.0 98.1 2.369 2.415 0.046 20 1 no 0.260 0 0
1 17 PHE QB 29 yes 100.0 98.4 0.780 0.792 0.013 15 1 no 0.148 0 0
1 18 ILE QG 18 no 100.0 80.2 0.576 0.717 0.142 18 6 no 0.139 0 0
1 20 LYS QB 70 yes 95.0 92.3 3.486 3.776 0.291 7 1 yes 1.184 1 13
1 20 LYS QD 92 no 70.0 70.8 0.091 0.129 0.038 2 1 no 0.483 0 0
1 20 LYS QE 90 no 70.0 6.5 0.009 0.133 0.124 3 2 no 0.723 0 5
1 20 LYS QG 76 no 65.0 17.9 0.104 0.581 0.477 6 2 no 0.966 0 14
1 21 LEU QB 45 no 100.0 99.7 2.656 2.663 0.007 13 2 no 0.124 0 0
1 21 LEU QD 21 no 100.0 99.7 10.721 10.751 0.030 17 3 no 0.157 0 0
1 22 ASP QB 22 no 80.0 60.6 0.947 1.561 0.615 17 7 yes 1.571 4 6
1 23 GLY QA 54 yes 100.0 98.0 2.104 2.148 0.043 11 5 no 0.140 0 0
1 24 SER QB 59 no 55.0 59.1 0.083 0.140 0.057 9 1 no 0.465 0 0
1 25 VAL QG 13 no 100.0 99.4 32.107 32.298 0.191 20 5 no 0.210 0 0
1 27 VAL QG 10 no 100.0 99.6 15.546 15.610 0.064 21 8 no 0.231 0 0
1 28 GLN QB 9 yes 100.0 99.4 4.338 4.364 0.026 21 8 no 0.186 0 0
1 28 GLN QE 28 yes 100.0 100.0 0.229 0.229 0.000 16 14 no 0.135 0 0
1 28 GLN QG 11 yes 100.0 97.7 2.277 2.332 0.055 21 11 no 0.154 0 0
1 29 SER QB 44 no 70.0 19.0 0.039 0.205 0.166 13 2 no 0.775 0 2
1 30 ILE QG 36 no 25.0 93.4 0.051 0.054 0.004 14 2 no 0.775 0 2
1 31 ASN QB 41 no 100.0 67.5 0.030 0.045 0.015 14 6 no 0.534 0 2
1 31 ASN QD 27 no 70.0 86.4 1.240 1.436 0.195 16 9 yes 1.580 11 24
1 32 GLY QA 47 no 100.0 99.7 1.733 1.738 0.005 13 7 no 0.125 0 0
1 33 GLN QB 61 no 100.0 98.1 3.120 3.181 0.061 9 3 no 0.466 0 0
1 33 GLN QE 89 no 40.0 100.0 0.191 0.191 0.000 3 2 no 0.000 0 0
1 33 GLN QG 62 no 35.0 2.7 0.020 0.726 0.706 9 6 yes 1.019 1 26
1 34 GLU QB 75 no 70.0 77.7 0.950 1.222 0.272 6 2 no 0.789 0 9
1 34 GLU QG 31 yes 100.0 86.5 0.389 0.450 0.061 15 4 no 0.447 0 0
1 35 ARG QB 67 no 35.0 26.3 0.067 0.256 0.188 8 4 no 0.803 0 7
1 35 ARG QD 56 no 30.0 71.9 0.140 0.194 0.055 10 6 no 0.423 0 0
1 35 ARG QG 40 yes 100.0 99.2 2.514 2.534 0.020 14 4 no 0.205 0 0
1 36 VAL QG 80 no 100.0 94.2 3.379 3.588 0.209 5 3 no 0.806 0 8
1 37 LEU QB 46 no 100.0 99.9 4.574 4.580 0.005 13 5 no 0.085 0 0
1 37 LEU QD 4 no 100.0 96.1 9.496 9.881 0.384 23 11 yes 0.839 0 10
1 38 LYS QB 87 yes 95.0 60.4 0.241 0.399 0.158 4 2 no 0.144 0 0
1 38 LYS QD 88 no 40.0 42.2 0.094 0.223 0.129 3 2 yes 1.278 1 2
1 38 LYS QE 71 no 60.0 57.8 0.389 0.673 0.284 7 5 yes 1.156 2 14
1 38 LYS QG 55 no 65.0 23.3 0.067 0.287 0.221 11 6 no 0.806 0 8
1 39 LEU QB 79 no 100.0 99.3 3.000 3.022 0.021 5 3 no 0.192 0 0
1 39 LEU QD 52 no 100.0 99.8 9.212 9.233 0.021 11 4 no 0.177 0 0
1 40 GLY QA 39 no 100.0 98.8 2.151 2.178 0.026 14 4 no 0.192 0 0
1 41 ASP QB 5 no 55.0 32.7 1.333 4.081 2.748 23 13 yes 1.451 19 79
1 42 PRO QB 8 no 45.0 60.0 0.436 0.728 0.291 21 8 yes 0.767 0 11
1 42 PRO QD 19 no 100.0 63.6 1.334 2.097 0.763 18 12 no 0.000 0 0
1 42 PRO QG 23 no 80.0 2.9 0.045 1.565 1.520 17 10 no 0.135 0 0
1 43 ILE QG 35 yes 100.0 99.4 2.718 2.734 0.015 14 2 no 0.149 0 0
1 44 PHE QB 32 yes 100.0 99.1 0.827 0.835 0.008 14 1 no 0.146 0 0
1 45 PHE QB 48 no 100.0 99.9 0.150 0.150 0.000 12 0 no 0.029 0 0
1 46 GLY QA 38 no 100.0 99.6 4.486 4.503 0.017 14 3 no 0.350 0 0
1 47 GLU QB 15 no 100.0 97.5 1.498 1.536 0.038 19 7 no 0.231 0 0
1 47 GLU QG 14 no 100.0 94.0 0.611 0.650 0.039 19 6 no 0.218 0 0
1 49 VAL QG 37 no 100.0 99.9 15.309 15.317 0.008 14 3 no 0.103 0 0
1 50 LEU QB 30 yes 100.0 98.9 1.139 1.152 0.013 15 3 no 0.161 0 0
1 50 LEU QD 1 no 100.0 95.4 28.438 29.819 1.381 26 14 no 0.092 0 0
1 52 GLY QA 73 yes 100.0 99.0 0.711 0.718 0.007 6 0 no 0.126 0 0
1 53 GLY QA 74 yes 100.0 98.0 1.967 2.008 0.041 6 2 no 0.873 0 1
1 54 SER QB 83 no 70.0 68.0 0.001 0.002 0.001 4 0 no 0.062 0 0
1 55 GLY QA 34 no 100.0 99.3 2.963 2.983 0.020 14 2 no 0.181 0 0
1 56 SER QB 49 no 90.0 37.8 0.628 1.659 1.031 12 5 no 0.271 0 0
1 57 VAL QG 17 no 100.0 99.9 23.059 23.076 0.018 18 2 no 0.214 0 0
1 59 ILE QG 26 no 100.0 99.7 4.622 4.636 0.014 16 2 no 0.132 0 0
1 61 PHE QB 2 no 100.0 100.0 2.360 2.361 0.000 25 1 no 0.061 0 0
1 62 VAL QG 6 no 100.0 98.5 29.672 30.127 0.455 22 3 no 0.251 0 0
1 63 ASP QB 42 no 90.0 91.2 0.220 0.242 0.021 13 1 no 0.532 0 1
1 64 GLY QA 78 no 100.0 100.0 0.053 0.053 0.000 5 0 no 0.000 0 0
1 66 ASP QB 65 yes 85.0 88.1 4.237 4.808 0.571 8 0 yes 1.218 6 12
1 67 VAL QG 25 no 45.0 5.1 0.217 4.230 4.013 16 0 yes 2.185 30 38
1 68 VAL QG 43 no 90.0 91.5 12.088 13.214 1.125 13 2 yes 2.023 6 12
1 69 ILE QG 50 no 100.0 99.9 1.774 1.776 0.003 11 1 no 0.059 0 0
1 70 GLY QA 64 yes 100.0 99.9 4.207 4.209 0.003 8 0 no 0.118 0 0
1 71 GLY QA 33 yes 95.0 96.6 0.777 0.805 0.028 14 2 no 0.562 0 1
1 72 ASP QB 60 no 95.0 54.7 1.950 3.565 1.615 9 3 no 0.873 0 2
1 73 SER QB 63 no 45.0 16.6 0.322 1.944 1.622 8 0 yes 1.345 14 40
1 74 ILE QG 57 yes 100.0 99.9 2.058 2.060 0.001 9 0 no 0.051 0 0
1 75 VAL QG 72 no 85.0 82.4 0.789 0.957 0.168 6 0 no 0.870 0 6
1 76 GLU QB 77 yes 95.0 98.9 3.142 3.176 0.034 5 0 no 0.783 0 1
1 76 GLU QG 66 no 35.0 86.6 0.189 0.218 0.029 8 2 no 0.350 0 0
1 77 MET QB 7 no 100.0 98.9 0.612 0.619 0.007 21 3 no 0.142 0 0
1 77 MET QG 3 yes 100.0 93.6 4.266 4.558 0.292 25 6 no 0.149 0 0
1 79 ASP QB 69 no 65.0 55.9 0.270 0.483 0.213 7 0 no 0.756 0 6
1 80 GLU QB 58 yes 90.0 94.8 2.387 2.518 0.131 9 1 no 0.556 0 1
1 80 GLU QG 84 no 35.0 3.5 0.006 0.172 0.166 4 1 no 0.736 0 2
1 81 ILE QG 24 yes 100.0 91.0 0.185 0.204 0.018 16 0 no 0.152 0 0
1 82 TYR QB 16 no 100.0 96.6 0.428 0.443 0.015 18 0 no 0.159 0 0
1 83 ASN QB 51 no 65.0 98.1 0.004 0.004 0.000 11 4 no 0.041 0 0
1 83 ASN QD 81 no 100.0 99.9 1.434 1.435 0.001 5 4 no 0.093 0 0
1 85 GLY QA 91 no 55.0 15.8 0.004 0.023 0.019 2 0 no 0.282 0 0
1 86 ASP QB 82 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.151 0 0
1 87 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 87 ASN QD 85 no 100.0 98.4 0.090 0.092 0.001 4 2 no 0.629 0 4
stop_
save_
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