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 |
|
|
601874 |
2n5u   |
25732 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n5u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.576
_Stereo_assign_list.Total_e_high_states 96.700
_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 6 HIS QB 72 no 90.0 99.8 1.572 1.575 0.003 6 3 no 0.187 0 0
1 7 PRO QB 89 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.011 0 0
1 7 PRO QD 76 no 100.0 100.0 0.000 0.000 0.000 5 3 no 0.029 0 0
1 8 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 8 GLN QG 73 no 40.0 95.5 0.213 0.223 0.010 5 0 no 0.358 0 0
1 9 PHE QB 27 no 20.0 71.8 0.008 0.011 0.003 19 2 no 0.148 0 0
1 10 GLU QB 44 no 60.0 99.7 0.359 0.361 0.001 14 2 no 0.102 0 0
1 11 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 12 ILE QG 17 no 75.0 99.6 1.578 1.585 0.006 23 6 no 0.144 0 0
1 13 GLU QB 68 no 100.0 0.0 0.000 0.005 0.005 7 2 no 0.144 0 0
1 15 ARG QB 36 no 95.0 98.2 0.388 0.394 0.007 16 5 no 0.166 0 0
1 15 ARG QG 56 no 75.0 93.7 0.390 0.416 0.026 11 3 no 0.272 0 0
1 16 MET QB 30 no 70.0 98.3 0.364 0.371 0.006 18 5 no 0.213 0 0
1 16 MET QG 15 no 45.0 93.8 0.167 0.178 0.011 24 11 no 0.272 0 0
1 17 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 19 GLY QA 40 no 100.0 100.0 2.479 2.479 0.000 15 6 no 0.064 0 0
1 20 GLN QB 12 no 95.0 100.0 0.129 0.129 0.000 25 11 no 0.000 0 0
1 20 GLN QE 66 no 70.0 97.7 0.381 0.390 0.009 8 4 no 0.198 0 0
1 20 GLN QG 41 no 100.0 100.0 0.533 0.533 0.000 15 7 no 0.003 0 0
1 21 LYS QB 22 no 100.0 99.8 2.827 2.833 0.006 21 10 no 0.180 0 0
1 21 LYS QG 46 no 100.0 99.8 1.462 1.465 0.003 14 4 no 0.117 0 0
1 22 VAL QG 4 no 100.0 100.0 4.014 4.014 0.000 53 21 no 0.008 0 0
1 23 ARG QB 24 no 15.0 94.3 0.009 0.009 0.001 21 11 no 0.103 0 0
1 23 ARG QD 35 no 50.0 98.4 0.574 0.583 0.009 17 10 no 0.159 0 0
1 24 VAL QG 2 no 100.0 100.0 2.993 2.993 0.000 72 35 no 0.000 0 0
1 25 CYS QB 55 no 100.0 0.0 0.000 0.003 0.003 12 8 no 0.104 0 0
1 26 ARG QB 80 no 80.0 98.2 0.170 0.173 0.003 4 0 no 0.159 0 0
1 26 ARG QG 52 no 75.0 98.9 0.286 0.289 0.003 13 7 no 0.104 0 0
1 27 ILE QG 31 no 100.0 98.9 0.545 0.550 0.006 18 9 no 0.194 0 0
1 30 ARG QB 65 no 15.0 99.2 0.156 0.157 0.001 8 4 no 0.161 0 0
1 30 ARG QD 64 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.182 0 0
1 30 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 VAL QG 67 no 55.0 99.9 0.231 0.231 0.000 7 2 no 0.060 0 0
1 33 GLN QE 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ASP QB 43 no 50.0 89.6 0.079 0.089 0.009 14 1 no 0.261 0 0
1 35 ILE QG 42 no 45.0 61.5 0.074 0.119 0.046 14 0 no 0.335 0 0
1 36 ILE QG 53 no 75.0 99.4 0.519 0.522 0.003 12 1 no 0.136 0 0
1 37 GLN QB 38 no 100.0 99.3 1.130 1.137 0.007 16 6 no 0.138 0 0
1 38 LYS QB 11 no 55.0 55.8 0.044 0.079 0.035 27 13 no 0.403 0 0
1 38 LYS QD 28 no 85.0 95.7 0.288 0.301 0.013 19 9 no 0.322 0 0
1 38 LYS QE 8 no 100.0 98.7 2.933 2.973 0.040 32 19 no 0.403 0 0
1 38 LYS QG 16 no 100.0 98.1 1.560 1.591 0.031 24 12 no 0.286 0 0
1 39 LEU QB 29 no 100.0 99.9 0.597 0.598 0.001 19 11 no 0.091 0 0
1 39 LEU QD 7 no 100.0 99.5 7.654 7.690 0.036 36 16 no 0.344 0 0
1 40 GLY QA 50 no 100.0 99.8 1.123 1.125 0.002 14 9 no 0.136 0 0
1 41 GLN QB 20 no 100.0 99.3 0.710 0.716 0.005 23 12 no 0.135 0 0
1 41 GLN QE 59 no 85.0 82.2 0.109 0.132 0.023 9 5 no 0.286 0 0
1 42 VAL QG 14 no 70.0 99.2 0.915 0.922 0.007 24 9 no 0.226 0 0
1 43 GLY QA 21 no 100.0 100.0 2.828 2.828 0.000 21 7 no 0.037 0 0
1 44 GLN QB 37 no 100.0 100.0 0.519 0.519 0.000 16 6 no 0.064 0 0
1 44 GLN QE 58 no 40.0 99.0 0.064 0.064 0.001 10 6 no 0.094 0 0
1 45 ILE QG 18 no 100.0 100.0 2.971 2.971 0.000 23 10 no 0.017 0 0
1 47 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 48 PHE QB 60 no 95.0 100.0 0.231 0.231 0.000 8 0 no 0.000 0 0
1 49 LYS QB 25 no 25.0 99.5 0.136 0.137 0.001 21 13 no 0.070 0 0
1 49 LYS QD 49 no 10.0 100.0 0.219 0.219 0.000 14 7 no 0.000 0 0
1 49 LYS QE 63 no 50.0 99.3 0.088 0.088 0.001 8 3 no 0.077 0 0
1 49 LYS QG 54 no 100.0 98.8 1.918 1.942 0.023 12 5 no 0.236 0 0
1 50 MET QB 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 50 MET QG 45 no 80.0 96.2 0.038 0.039 0.001 14 4 no 0.135 0 0
1 53 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 SER QB 62 no 65.0 99.8 1.055 1.056 0.002 8 3 no 0.144 0 0
1 55 GLY QA 70 no 35.0 99.4 0.102 0.103 0.001 6 1 no 0.094 0 0
1 57 GLY QA 34 no 100.0 99.9 4.018 4.020 0.002 17 9 no 0.089 0 0
1 58 VAL QG 5 no 100.0 99.9 3.426 3.429 0.003 46 22 no 0.143 0 0
1 60 VAL QG 1 no 100.0 99.8 7.925 7.944 0.019 74 26 no 0.269 0 0
1 62 PHE QB 23 no 100.0 99.5 0.468 0.471 0.003 21 11 no 0.180 0 0
1 63 ASP QB 74 no 85.0 93.3 0.231 0.248 0.017 5 1 no 0.195 0 0
1 64 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ARG QB 57 no 95.0 100.0 0.623 0.623 0.000 10 1 no 0.000 0 0
1 65 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 65 ARG QG 77 no 10.0 88.5 0.028 0.032 0.004 4 0 no 0.270 0 0
1 66 SER QB 69 no 90.0 96.0 0.227 0.236 0.009 6 1 no 0.264 0 0
1 67 SER QB 32 no 100.0 99.4 1.887 1.898 0.011 17 1 no 0.264 0 0
1 69 TRP QB 13 no 100.0 99.9 0.776 0.776 0.000 24 6 no 0.059 0 0
1 70 PHE QB 9 no 100.0 99.9 1.416 1.417 0.001 29 19 no 0.085 0 0
1 71 PHE QB 39 no 100.0 99.7 1.710 1.715 0.005 16 8 no 0.156 0 0
1 72 GLU QB 51 no 95.0 99.3 0.422 0.425 0.003 13 6 no 0.143 0 0
1 72 GLU QG 26 no 100.0 99.3 1.822 1.834 0.012 20 8 no 0.161 0 0
1 73 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 GLU QB 33 no 60.0 82.5 0.184 0.223 0.039 17 9 no 0.344 0 0
1 74 GLU QG 19 no 100.0 98.9 1.439 1.455 0.016 23 11 no 0.359 0 0
1 75 VAL QG 3 no 100.0 100.0 14.544 14.547 0.003 56 22 no 0.146 0 0
1 76 GLU QB 75 no 55.0 100.0 0.318 0.319 0.000 5 2 no 0.029 0 0
1 76 GLU QG 47 no 100.0 99.3 0.387 0.389 0.003 14 6 no 0.103 0 0
1 77 VAL QG 6 no 100.0 100.0 3.907 3.908 0.001 38 17 no 0.077 0 0
1 78 VAL QG 10 no 55.0 98.9 0.314 0.317 0.004 27 13 no 0.113 0 0
1 79 GLY QA 48 no 80.0 98.2 0.318 0.324 0.006 14 7 no 0.180 0 0
stop_
save_
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