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 |
|
|
435981 |
2k06   |
15642 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k06
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 13.3
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 16.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 25.920
_Stereo_assign_list.Total_e_high_states 126.130
_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 5 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 LYS QB 90 no 100.0 100.0 0.010 0.010 0.000 1 1 no 0.435 0 0
1 9 TRP QB 27 no 100.0 100.0 0.048 0.048 0.000 8 2 no 0.237 0 0
1 10 TYR QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 11 VAL QG 9 no 100.0 100.0 0.872 0.872 0.000 12 2 no 0.019 0 0
1 12 VAL QG 10 no 100.0 100.0 2.457 2.457 0.000 12 3 no 0.000 0 0
1 13 GLN QE 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 PHE QB 20 no 90.0 7.8 0.921 11.805 10.884 9 3 no 0.070 0 0
1 17 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 PHE QB 86 no 100.0 100.0 0.097 0.097 0.000 1 0 no 0.828 0 3
1 18 PHE QE 60 yes 100.0 100.0 11.060 11.060 0.000 3 2 no 0.004 0 0
1 20 GLY QA 13 no 100.0 0.0 0.000 0.301 0.301 10 2 yes 0.957 0 11
1 21 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 22 VAL QG 19 no 100.0 79.8 1.442 1.807 0.365 9 2 no 0.000 0 0
1 25 SER QB 52 no 100.0 0.0 0.000 0.057 0.057 4 2 no 0.000 0 0
1 26 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 LEU QD 51 no 60.0 39.1 1.103 2.822 1.719 4 2 yes 1.818 12 16
1 27 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ARG QG 71 yes 95.0 99.4 0.652 0.656 0.004 2 0 no 0.212 0 0
1 28 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLU QG 45 no 60.0 57.1 0.414 0.725 0.311 4 0 yes 1.223 10 12
1 29 HIS QB 15 yes 90.0 81.7 0.498 0.609 0.111 10 3 no 0.013 0 0
1 30 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 LEU QB 35 no 80.0 100.0 0.296 0.296 0.000 6 0 no 0.011 0 0
1 33 HIS QB 40 no 100.0 30.8 0.100 0.324 0.224 5 2 no 0.000 0 0
1 35 MET QB 56 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.013 0 0
1 35 MET QG 53 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 36 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QB 55 yes 85.0 82.2 0.271 0.330 0.059 3 0 no 0.638 0 3
1 38 LEU QD 4 yes 90.0 95.1 3.426 3.603 0.176 16 8 yes 1.357 2 2
1 39 PHE QB 29 no 100.0 100.0 0.828 0.828 0.000 7 1 no 0.000 0 0
1 40 GLY QA 41 yes 100.0 100.0 1.477 1.477 0.000 5 3 no 0.000 0 0
1 41 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 41 GLU QG 83 no 95.0 68.7 0.026 0.038 0.012 1 0 no 0.494 0 0
1 42 VAL QG 54 yes 85.0 96.0 1.510 1.573 0.062 3 0 no 0.707 0 3
1 43 MET QB 50 no 100.0 0.0 0.000 0.048 0.048 4 2 no 0.985 0 1
1 43 MET QG 59 yes 95.0 97.2 0.374 0.385 0.011 3 1 no 0.073 0 0
1 44 VAL QG 18 no 65.0 79.9 0.417 0.522 0.105 9 2 no 0.806 0 8
1 45 PRO QB 58 no 95.0 83.8 2.480 2.959 0.479 3 1 no 0.004 0 0
1 51 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 59 LYS QG 89 no 75.0 72.8 1.389 1.909 0.520 1 1 no 0.555 0 1
1 61 GLU QG 57 no 65.0 29.8 0.155 0.520 0.365 3 1 yes 1.683 3 8
1 68 TYR QB 82 yes 100.0 100.0 0.272 0.272 0.000 1 0 no 0.011 0 0
1 69 VAL QG 23 yes 100.0 100.0 2.682 2.682 0.000 8 1 no 0.000 0 0
1 70 LEU QB 26 yes 95.0 97.6 2.105 2.158 0.053 8 2 no 0.985 0 1
1 70 LEU QD 16 no 15.0 23.6 0.251 1.065 0.814 10 6 yes 1.591 4 11
1 71 VAL QG 1 no 100.0 93.6 18.694 19.981 1.287 21 6 yes 2.088 7 8
1 72 GLN QB 31 no 100.0 0.0 0.000 1.477 1.477 7 3 no 0.000 0 0
1 72 GLN QE 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 72 GLN QG 22 no 100.0 99.6 2.326 2.336 0.010 8 1 no 0.435 0 0
1 73 MET QB 25 no 100.0 100.0 1.876 1.876 0.000 8 2 no 0.018 0 0
1 76 ASN QB 39 yes 100.0 100.0 0.944 0.944 0.000 5 0 no 0.000 0 0
1 76 ASN QD 11 no 100.0 99.8 0.979 0.980 0.001 11 4 no 0.000 0 0
1 77 ASP QB 81 no 95.0 82.1 0.108 0.131 0.024 1 0 no 0.686 0 1
1 79 SER QB 7 no 35.0 32.7 0.182 0.558 0.376 13 4 yes 1.002 1 8
1 81 HIS QB 80 no 95.0 89.4 0.016 0.018 0.002 1 0 no 0.458 0 0
1 82 LEU QB 36 no 90.0 95.2 1.434 1.505 0.072 6 1 no 0.778 0 3
1 82 LEU QD 5 no 55.0 0.2 0.003 1.972 1.969 15 6 yes 1.926 10 28
1 83 VAL QG 3 no 100.0 100.0 16.287 16.287 0.000 16 5 no 0.016 0 0
1 84 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 VAL QG 6 no 80.0 78.9 2.060 2.610 0.550 13 4 yes 1.338 2 16
1 87 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ARG QB 79 no 65.0 84.4 0.107 0.127 0.020 1 0 yes 1.019 1 4
1 88 ARG QD 88 no 75.0 99.9 0.489 0.489 0.000 1 1 no 0.070 0 0
1 89 VAL QG 14 no 55.0 79.2 4.317 5.452 1.135 10 3 yes 2.008 27 69
1 90 MET QB 78 no 100.0 100.0 0.230 0.230 0.000 1 0 no 0.000 0 0
1 90 MET QG 77 no 80.0 56.0 0.061 0.109 0.048 1 0 yes 1.026 1 3
1 91 GLY QA 24 no 100.0 0.0 0.000 1.794 1.794 8 2 no 0.004 0 0
1 92 PHE QB 49 no 100.0 100.0 0.894 0.894 0.000 4 2 no 0.010 0 0
1 93 ILE QG 48 no 95.0 88.7 0.003 0.004 0.000 4 2 no 0.195 0 0
1 94 GLY QA 28 no 50.0 100.0 0.148 0.148 0.000 7 0 no 0.013 0 0
1 95 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 100 PRO QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 100 PRO QD 12 no 70.0 99.6 0.018 0.018 0.000 10 2 no 0.022 0 0
1 100 PRO QG 38 no 100.0 100.0 0.668 0.668 0.000 5 0 no 0.013 0 0
1 102 PRO QB 76 no 100.0 100.0 0.480 0.480 0.000 1 0 no 0.016 0 0
1 102 PRO QD 43 no 50.0 100.0 0.026 0.026 0.000 4 0 no 0.000 0 0
1 103 ILE QG 30 no 100.0 100.0 0.829 0.829 0.000 7 3 no 0.002 0 0
1 104 SER QB 17 no 90.0 84.8 0.887 1.046 0.159 9 0 yes 1.125 2 4
1 105 ASP QB 64 no 100.0 100.0 0.381 0.381 0.000 2 0 no 0.000 0 0
1 107 GLU QB 8 no 45.0 41.7 0.218 0.523 0.305 12 2 yes 0.622 0 16
1 108 VAL QG 2 no 100.0 100.0 5.654 5.654 0.000 19 7 no 0.007 0 0
1 109 ASP QB 21 no 100.0 100.0 2.241 2.241 0.000 8 0 no 0.000 0 0
1 112 MET QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 113 ASN QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 115 LEU QD 37 no 30.0 53.2 0.013 0.024 0.011 5 0 no 0.472 0 0
1 117 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
stop_
save_
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