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 |
|
|
497712 |
2l55   |
17266 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l55
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_Stereo_assign_list.Swap_count 28
_Stereo_assign_list.Swap_percentage 31.5
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 22.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 13.620
_Stereo_assign_list.Total_e_high_states 148.001
_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 1 GLY QA 81 no 40.0 28.6 0.039 0.136 0.097 3 3 no 0.647 0 4
1 2 PRO QB 79 no 95.0 80.0 0.005 0.007 0.001 3 0 no 0.302 0 0
1 2 PRO QD 75 no 65.0 56.3 0.055 0.097 0.043 4 3 no 0.647 0 4
1 2 PRO QG 87 no 60.0 42.5 0.098 0.231 0.133 2 0 no 0.793 0 5
1 3 GLU QG 44 yes 95.0 100.0 0.833 0.833 0.000 9 4 no 0.054 0 0
1 4 HIS QB 57 no 90.0 95.4 0.146 0.153 0.007 6 0 no 0.275 0 0
1 5 ARG QB 68 no 95.0 83.4 0.820 0.984 0.163 5 0 yes 1.767 1 1
1 7 VAL QG 4 yes 100.0 99.9 7.244 7.253 0.009 25 9 no 0.376 0 0
1 8 GLY QA 18 no 95.0 95.0 0.552 0.581 0.029 16 2 no 0.756 0 1
1 9 ARG QD 78 no 60.0 16.2 0.025 0.153 0.128 3 0 no 0.765 0 5
1 9 ARG QG 73 yes 90.0 98.7 0.339 0.343 0.005 5 2 no 0.290 0 0
1 10 ILE QG 48 no 85.0 85.9 0.005 0.006 0.001 8 1 no 0.125 0 0
1 11 GLN QB 28 no 75.0 78.2 0.176 0.225 0.049 12 2 no 0.532 0 1
1 11 GLN QE 21 yes 95.0 93.4 0.949 1.015 0.067 15 2 yes 1.031 1 1
1 13 ILE QG 34 no 95.0 76.4 0.297 0.389 0.092 10 0 yes 1.018 1 2
1 14 GLY QA 35 no 60.0 27.5 0.010 0.037 0.027 10 1 no 0.337 0 0
1 15 GLU QG 52 no 35.0 55.3 0.003 0.006 0.002 7 0 no 0.159 0 0
1 16 ARG QB 56 no 90.0 57.9 0.015 0.027 0.011 6 0 no 0.181 0 0
1 17 SER QB 20 yes 90.0 81.5 0.975 1.197 0.222 16 4 yes 1.248 1 6
1 18 LEU QB 22 no 60.0 5.8 0.027 0.465 0.438 15 4 yes 0.854 0 12
1 18 LEU QD 23 no 100.0 99.9 13.074 13.086 0.012 14 5 no 0.281 0 0
1 19 ILE QG 37 yes 95.0 90.1 3.723 4.132 0.409 10 2 yes 1.025 1 1
1 20 ILE QG 17 no 60.0 95.1 0.302 0.318 0.016 17 4 no 0.244 0 0
1 22 HIS QB 12 no 100.0 99.6 0.137 0.138 0.001 18 1 no 0.048 0 0
1 23 GLU QB 30 yes 75.0 39.4 0.271 0.689 0.418 11 2 yes 1.092 2 10
1 23 GLU QG 38 no 50.0 50.5 0.194 0.384 0.190 10 3 yes 1.440 3 8
1 25 ILE QG 46 yes 95.0 88.7 0.535 0.603 0.068 8 0 no 0.753 0 3
1 26 PRO QB 86 yes 100.0 100.0 0.276 0.276 0.000 2 0 no 0.000 0 0
1 26 PRO QD 41 no 100.0 99.3 0.339 0.342 0.002 9 0 no 0.213 0 0
1 26 PRO QG 77 no 50.0 99.6 0.202 0.203 0.001 3 0 no 0.104 0 0
1 27 SER QB 74 no 65.0 18.2 0.040 0.223 0.182 4 0 yes 1.314 2 2
1 29 GLN QB 55 no 100.0 99.3 0.359 0.361 0.003 6 0 no 0.073 0 0
1 29 GLN QE 51 no 20.0 21.0 0.005 0.022 0.017 7 0 no 0.313 0 0
1 29 GLN QG 85 no 35.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 TRP QB 8 yes 100.0 99.5 0.788 0.792 0.004 20 0 no 0.194 0 0
1 31 GLY QA 33 yes 100.0 99.9 2.174 2.176 0.002 10 0 no 0.095 0 0
1 33 MET QG 25 no 100.0 99.4 0.801 0.806 0.004 13 0 no 0.126 0 0
1 35 MET QB 40 no 50.0 96.9 0.168 0.173 0.005 9 0 no 0.211 0 0
1 35 MET QG 32 no 60.0 77.2 0.039 0.051 0.012 10 0 no 0.195 0 0
1 36 GLU QB 62 yes 95.0 99.6 0.395 0.397 0.002 6 2 no 0.156 0 0
1 36 GLU QG 50 no 65.0 91.6 0.112 0.122 0.010 8 4 no 0.000 0 0
1 37 PHE QB 13 no 100.0 98.1 1.407 1.435 0.028 18 3 no 0.821 0 1
1 40 PRO QB 67 yes 95.0 99.6 0.439 0.441 0.002 5 0 no 0.197 0 0
1 40 PRO QG 89 no 40.0 100.0 0.068 0.068 0.000 1 0 no 0.000 0 0
1 41 PRO QB 84 yes 100.0 100.0 0.371 0.371 0.000 2 0 no 0.009 0 0
1 41 PRO QG 83 no 75.0 99.8 0.055 0.055 0.000 2 0 no 0.034 0 0
1 43 GLY QA 66 no 95.0 96.9 0.121 0.124 0.004 5 0 no 0.119 0 0
1 44 LEU QB 39 no 100.0 99.7 1.616 1.621 0.005 10 7 no 0.000 0 0
1 44 LEU QD 19 no 90.0 86.1 4.888 5.675 0.787 16 4 yes 1.586 3 12
1 45 PRO QB 54 no 95.0 99.4 2.517 2.532 0.015 7 3 no 0.452 0 0
1 45 PRO QD 15 no 100.0 54.2 0.448 0.827 0.378 18 11 yes 1.657 4 4
1 45 PRO QG 72 yes 90.0 98.3 0.375 0.382 0.007 5 2 no 0.300 0 0
1 46 GLN QB 61 no 60.0 46.0 0.186 0.405 0.218 6 2 no 0.742 0 8
1 46 GLN QE 43 yes 100.0 99.0 1.578 1.595 0.016 9 3 no 0.452 0 0
1 47 GLY QA 80 no 75.0 98.2 0.320 0.326 0.006 3 2 no 0.190 0 0
1 48 LEU QB 42 yes 100.0 98.0 1.826 1.863 0.036 9 3 no 0.187 0 0
1 48 LEU QD 6 no 100.0 100.0 10.662 10.664 0.003 22 11 no 0.084 0 0
1 49 LYS QB 59 yes 75.0 76.3 0.216 0.283 0.067 6 1 no 0.578 0 2
1 49 LYS QG 65 no 20.0 72.1 0.004 0.006 0.002 5 0 no 0.151 0 0
1 51 GLY QA 71 no 100.0 61.5 0.356 0.580 0.223 5 2 no 0.290 0 0
1 52 ASP QB 9 no 100.0 97.4 2.667 2.738 0.070 20 4 no 0.543 0 1
1 53 ARG QB 53 yes 90.0 92.9 0.438 0.471 0.033 7 1 no 0.543 0 1
1 53 ARG QG 64 no 85.0 77.1 0.563 0.730 0.167 5 0 yes 1.057 1 3
1 54 VAL QG 5 yes 100.0 99.7 10.591 10.622 0.032 22 6 no 0.494 0 0
1 56 PHE QB 7 no 80.0 79.2 0.343 0.434 0.090 21 4 no 0.585 0 3
1 57 SER QB 14 no 90.0 60.0 0.532 0.887 0.355 18 4 no 0.798 0 3
1 58 PHE QB 16 no 100.0 87.4 2.332 2.667 0.335 17 3 no 0.531 0 1
1 59 ARG QB 70 no 20.0 19.2 0.019 0.101 0.081 5 2 no 0.673 0 3
1 60 LEU QB 36 yes 100.0 93.8 8.101 8.633 0.533 10 2 no 0.122 0 0
1 60 LEU QD 1 yes 85.0 91.7 8.477 9.241 0.764 39 4 yes 1.421 3 6
1 61 ASP QB 31 yes 85.0 72.6 0.200 0.275 0.075 11 4 no 0.537 0 2
1 62 PRO QB 82 yes 100.0 100.0 0.416 0.416 0.000 2 0 no 0.000 0 0
1 62 PRO QD 29 no 95.0 76.9 0.808 1.051 0.243 12 4 no 0.537 0 2
1 63 HIS QB 27 no 45.0 36.9 0.088 0.238 0.150 13 4 no 0.295 0 0
1 64 GLY QA 45 yes 100.0 96.8 1.206 1.246 0.040 9 5 no 0.000 0 0
1 65 MET QG 26 no 85.0 17.4 0.024 0.138 0.114 13 3 yes 1.313 1 1
1 68 LEU QB 49 yes 95.0 84.5 0.437 0.518 0.080 8 3 no 0.821 0 2
1 68 LEU QD 2 no 75.0 70.2 7.679 10.934 3.255 26 7 yes 1.835 27 46
1 69 VAL QG 11 yes 80.0 98.5 12.129 12.308 0.179 19 8 no 0.798 0 5
1 71 VAL QG 10 no 100.0 99.6 8.702 8.739 0.037 20 7 no 0.232 0 0
1 73 PRO QB 60 no 50.0 53.4 0.745 1.395 0.650 6 2 yes 1.965 3 14
1 73 PRO QD 58 no 40.0 53.0 0.003 0.005 0.003 6 1 no 0.170 0 0
1 73 PRO QG 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 GLN QB 24 no 70.0 47.0 0.297 0.632 0.335 14 6 yes 1.444 2 7
1 74 GLN QE 3 no 85.0 90.8 0.870 0.958 0.088 25 9 no 0.300 0 0
1 74 GLN QG 47 yes 80.0 61.3 0.306 0.499 0.193 8 1 yes 1.266 1 4
1 75 VAL QG 69 no 80.0 58.5 1.143 1.954 0.810 5 2 yes 1.213 5 6
1 76 GLN QB 63 no 55.0 38.1 0.139 0.364 0.225 5 0 yes 1.249 2 11
1 76 GLN QE 76 no 90.0 99.7 1.122 1.125 0.003 3 0 no 0.121 0 0
stop_
save_
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