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 |
|
|
621484 |
5t8a   |
30172 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5t8a
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 15.7
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 9.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 14.860
_Stereo_assign_list.Total_e_high_states 96.589
_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 2 LEU QB 69 no 100.0 83.6 2.251 2.694 0.443 5 2 no 0.500 0 1
1 2 LEU QD 36 no 90.0 43.1 3.069 7.126 4.057 8 2 yes 2.033 21 45
1 3 LYS QB 21 no 95.0 89.4 3.170 3.544 0.374 10 2 yes 1.112 1 1
1 4 CYS QB 46 yes 80.0 27.1 0.152 0.560 0.408 7 1 no 0.230 0 0
1 5 ASN QB 22 no 100.0 100.0 1.360 1.360 0.000 10 3 no 0.033 0 0
1 5 ASN QD 82 yes 100.0 100.0 1.307 1.307 0.000 4 3 no 0.000 0 0
1 6 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 6 LYS QD 89 no 65.0 100.0 0.380 0.380 0.000 1 0 no 0.019 0 0
1 7 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 7 LEU QD 9 no 100.0 99.9 4.064 4.070 0.006 13 6 no 0.113 0 0
1 8 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 9 PRO QB 68 no 100.0 98.8 0.368 0.372 0.005 5 2 no 0.158 0 0
1 9 PRO QD 16 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 9 PRO QG 40 yes 90.0 99.6 0.139 0.139 0.001 8 6 no 0.080 0 0
1 10 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 12 TYR QB 34 no 100.0 92.4 0.083 0.090 0.007 8 1 no 0.393 0 0
1 13 LYS QB 53 no 100.0 100.0 0.036 0.036 0.000 6 0 no 0.000 0 0
1 13 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 CYS QB 57 no 100.0 99.2 1.622 1.635 0.013 6 2 no 0.500 0 1
1 16 PRO QB 76 no 100.0 100.0 0.070 0.070 0.000 4 1 no 0.001 0 0
1 16 PRO QD 11 no 100.0 99.9 5.223 5.226 0.003 13 8 no 0.047 0 0
1 16 PRO QG 31 yes 100.0 74.6 0.863 1.157 0.294 9 8 no 0.468 0 0
1 17 GLU QB 43 yes 100.0 81.5 0.160 0.196 0.036 7 0 no 0.233 0 0
1 18 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LYS QB 6 no 100.0 54.3 0.220 0.404 0.185 14 6 no 0.333 0 0
1 19 LYS QG 18 yes 100.0 98.1 0.458 0.467 0.009 11 5 no 0.118 0 0
1 20 ASN QB 24 no 90.0 35.3 0.238 0.674 0.436 10 4 yes 1.064 3 12
1 20 ASN QD 87 no 100.0 100.0 0.004 0.004 0.000 2 2 no 0.000 0 0
1 21 LEU QB 3 yes 100.0 59.8 0.523 0.874 0.351 17 7 yes 0.722 0 19
1 21 LEU QD 1 no 100.0 99.7 2.858 2.866 0.008 27 11 no 0.108 0 0
1 22 CYS QB 42 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.005 0 0
1 23 TYR QB 20 yes 100.0 99.0 0.997 1.007 0.010 10 1 no 0.109 0 0
1 24 LYS QB 13 no 100.0 51.5 0.807 1.568 0.761 12 3 no 0.534 0 3
1 24 LYS QD 75 no 100.0 66.3 0.474 0.714 0.241 4 1 no 0.473 0 0
1 24 LYS QE 81 no 100.0 100.0 0.008 0.008 0.000 4 3 no 0.000 0 0
1 24 LYS QG 79 no 100.0 100.0 0.003 0.003 0.000 4 2 no 0.000 0 0
1 25 MET QB 26 yes 100.0 100.0 0.459 0.459 0.000 9 0 no 0.000 0 0
1 25 MET QG 85 no 100.0 100.0 0.058 0.058 0.000 3 1 no 0.000 0 0
1 26 PHE QB 7 no 100.0 100.0 1.406 1.406 0.000 13 3 no 0.000 0 0
1 27 MET QB 38 no 100.0 100.0 0.180 0.180 0.000 8 4 no 0.000 0 0
1 27 MET QG 30 no 100.0 0.0 0.000 0.000 0.000 9 7 no 0.000 0 0
1 28 MET QB 45 no 100.0 99.6 2.055 2.063 0.008 7 1 no 0.105 0 0
1 28 MET QG 74 no 100.0 100.0 1.708 1.708 0.000 4 1 no 0.000 0 0
1 29 SER QB 65 yes 100.0 99.8 0.402 0.403 0.001 5 0 no 0.034 0 0
1 30 ASP QB 64 no 100.0 94.4 0.231 0.244 0.014 5 0 no 0.122 0 0
1 31 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 31 LEU QD 10 no 100.0 99.9 8.813 8.818 0.005 13 8 no 0.085 0 0
1 33 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 34 PRO QB 5 no 100.0 99.3 2.888 2.908 0.020 14 5 no 0.130 0 0
1 34 PRO QD 47 no 100.0 100.0 0.554 0.554 0.000 7 2 no 0.000 0 0
1 34 PRO QG 49 no 100.0 74.8 3.632 4.856 1.225 7 4 yes 1.062 9 22
1 35 VAL QG 8 no 100.0 100.0 4.676 4.676 0.000 13 4 no 0.000 0 0
1 36 LYS QB 54 no 100.0 100.0 0.448 0.448 0.000 6 1 no 0.000 0 0
1 36 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 36 LYS QG 39 no 100.0 62.2 0.294 0.473 0.179 8 6 no 0.522 0 2
1 37 ARG QB 14 no 100.0 99.7 4.497 4.511 0.014 12 4 no 0.138 0 0
1 37 ARG QD 70 no 100.0 92.7 2.319 2.501 0.182 5 4 no 0.522 0 2
1 37 ARG QG 59 no 100.0 100.0 0.562 0.562 0.000 6 4 no 0.036 0 0
1 38 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 CYS QB 28 no 65.0 56.6 0.130 0.230 0.100 9 2 no 0.631 0 8
1 40 ILE QG 12 no 100.0 87.5 5.271 6.021 0.750 12 2 yes 0.767 0 14
1 42 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 43 CYS QB 48 no 100.0 97.5 2.424 2.487 0.063 7 3 no 0.482 0 0
1 44 PRO QB 17 no 100.0 63.3 0.192 0.304 0.112 11 5 no 0.364 0 0
1 44 PRO QD 19 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.000 0 0
1 44 PRO QG 25 no 100.0 0.0 0.000 0.000 0.000 10 7 no 0.000 0 0
1 45 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 46 ASN QB 51 no 100.0 100.0 0.217 0.217 0.000 6 0 no 0.007 0 0
1 47 SER QB 50 no 100.0 100.0 0.006 0.006 0.000 6 0 no 0.103 0 0
1 48 LEU QB 62 no 100.0 89.8 0.008 0.009 0.001 5 0 no 0.096 0 0
1 48 LEU QD 86 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 49 LEU QB 67 no 100.0 100.0 0.006 0.006 0.000 5 2 no 0.083 0 0
1 49 LEU QD 78 no 100.0 23.3 0.962 4.125 3.163 4 2 yes 1.825 20 20
1 50 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 51 LYS QB 29 no 100.0 29.1 0.024 0.082 0.058 9 4 no 0.294 0 0
1 51 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 52 TYR QB 61 yes 100.0 100.0 0.836 0.836 0.000 5 0 no 0.000 0 0
1 53 VAL QG 2 yes 100.0 41.2 0.719 1.744 1.025 17 1 yes 0.942 0 33
1 54 CYS QB 4 no 100.0 97.6 2.609 2.672 0.063 16 9 no 0.482 0 0
1 55 CYS QB 72 no 100.0 100.0 0.003 0.003 0.000 4 0 no 0.072 0 0
1 56 ASN QB 15 no 100.0 95.0 0.104 0.110 0.006 12 6 no 0.110 0 0
1 56 ASN QD 80 no 100.0 100.0 0.000 0.000 0.000 4 3 no 0.004 0 0
1 58 ASP QB 44 yes 100.0 76.8 0.648 0.844 0.195 7 1 no 0.478 0 0
1 59 ARG QB 35 yes 100.0 93.4 0.101 0.109 0.007 8 2 no 0.108 0 0
1 59 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 59 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 60 CYS QB 60 no 75.0 91.2 0.005 0.005 0.000 5 0 no 0.049 0 0
1 61 ASN QB 37 no 100.0 98.3 0.758 0.770 0.013 8 4 no 0.120 0 0
1 61 ASN QD 56 no 100.0 98.3 0.616 0.627 0.011 6 2 no 0.120 0 0
stop_
save_
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