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 |
|
|
448485 |
2o13   |
15059 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2o13
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 11.3
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 13.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.781
_Stereo_assign_list.Total_e_high_states 53.387
_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 LYS QB 55 no 60.0 56.2 0.016 0.028 0.012 4 0 no 0.228 0 0
1 1 LYS QD 68 no 60.0 55.8 0.545 0.977 0.432 3 1 yes 1.321 2 8
1 1 LYS QE 76 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 1 LYS QG 73 no 95.0 90.7 0.003 0.004 0.000 2 1 no 0.236 0 0
1 2 CYS QB 6 no 100.0 93.8 1.599 1.705 0.105 22 5 no 0.727 0 3
1 3 PRO QB 36 no 90.0 93.0 0.195 0.210 0.015 7 4 no 0.419 0 0
1 3 PRO QD 16 no 30.0 71.9 0.005 0.007 0.002 11 6 no 0.179 0 0
1 3 PRO QG 25 no 100.0 100.0 0.000 0.000 0.000 9 4 no 0.004 0 0
1 4 ARG QB 48 no 50.0 46.2 0.149 0.324 0.174 5 1 no 0.797 0 17
1 4 ARG QD 44 no 30.0 47.6 0.019 0.040 0.021 6 2 no 0.554 0 1
1 4 ARG QG 37 no 5.0 8.7 0.007 0.077 0.071 7 5 no 0.311 0 0
1 5 CYS QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 GLY QA 28 no 95.0 95.2 0.043 0.045 0.002 8 0 no 0.101 0 0
1 7 LYS QB 43 no 40.0 41.8 0.034 0.081 0.047 6 2 no 0.435 0 0
1 7 LYS QD 50 no 35.0 13.2 0.011 0.083 0.072 5 2 no 0.387 0 0
1 7 LYS QE 75 no 85.0 47.5 0.041 0.087 0.045 2 2 no 0.532 0 1
1 7 LYS QG 42 no 85.0 22.0 0.012 0.054 0.042 6 2 no 0.532 0 1
1 8 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 9 VAL QG 2 no 100.0 100.0 11.084 11.089 0.005 31 6 no 0.153 0 0
1 10 TYR QB 27 no 75.0 82.9 0.031 0.037 0.006 8 0 no 0.314 0 0
1 13 GLU QB 14 no 75.0 85.7 0.195 0.227 0.032 12 0 no 0.372 0 0
1 13 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 LYS QB 11 no 100.0 89.5 0.635 0.710 0.075 14 5 no 0.304 0 0
1 14 LYS QD 74 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 14 LYS QE 53 no 70.0 15.8 0.026 0.164 0.138 5 4 yes 1.093 2 3
1 14 LYS QG 35 no 95.0 98.1 0.337 0.344 0.007 7 4 no 0.364 0 0
1 15 VAL QG 3 no 90.0 97.6 0.639 0.655 0.016 24 8 no 0.452 0 0
1 16 MET QB 41 no 55.0 16.7 0.009 0.053 0.044 6 2 no 0.312 0 0
1 16 MET QG 30 no 55.0 18.4 0.010 0.052 0.043 8 2 no 0.312 0 0
1 17 GLY QA 15 no 40.0 48.4 0.017 0.034 0.018 12 2 no 0.575 0 1
1 19 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 21 PRO QB 24 no 100.0 45.6 1.750 3.835 2.084 9 4 yes 1.801 20 20
1 21 PRO QD 46 no 100.0 98.3 2.724 2.771 0.047 6 6 no 0.300 0 0
1 21 PRO QG 32 no 100.0 100.0 0.026 0.026 0.000 8 6 no 0.000 0 0
1 22 TRP QB 13 no 100.0 98.7 0.092 0.093 0.001 13 2 no 0.093 0 0
1 23 HIS QB 38 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 24 LYS QB 60 no 5.0 100.0 0.002 0.002 0.000 4 2 no 0.000 0 0
1 24 LYS QG 70 no 40.0 5.1 0.004 0.076 0.072 2 0 no 0.458 0 0
1 26 CYS QB 49 yes 75.0 93.7 0.170 0.182 0.011 5 2 no 0.311 0 0
1 27 PHE QB 9 no 35.0 42.0 0.011 0.026 0.015 16 4 no 0.452 0 0
1 28 ARG QB 51 yes 95.0 99.6 0.404 0.405 0.001 5 3 no 0.169 0 0
1 28 ARG QD 31 no 55.0 47.1 0.265 0.562 0.298 8 4 yes 1.603 2 5
1 28 ARG QG 58 no 80.0 57.6 0.036 0.062 0.026 4 1 no 0.679 0 1
1 29 CYS QB 23 no 100.0 96.5 1.348 1.397 0.049 9 3 no 0.169 0 0
1 31 ILE QG 10 no 95.0 95.9 0.593 0.619 0.026 15 0 no 0.523 0 1
1 32 CYS QB 26 no 95.0 97.6 0.189 0.193 0.005 8 0 no 0.143 0 0
1 33 GLY QA 39 no 100.0 100.0 0.438 0.438 0.000 6 1 no 0.000 0 0
1 34 LYS QB 57 no 20.0 10.7 0.001 0.008 0.007 4 1 no 0.112 0 0
1 34 LYS QD 59 no 50.0 70.4 0.062 0.088 0.026 4 2 no 0.320 0 0
1 34 LYS QE 61 no 45.0 65.8 0.059 0.090 0.031 4 3 no 0.713 0 1
1 34 LYS QG 45 no 15.0 45.3 0.011 0.025 0.014 6 3 no 0.248 0 0
1 35 SER QB 65 no 50.0 100.0 0.053 0.053 0.000 3 0 no 0.000 0 0
1 36 LEU QB 20 no 100.0 100.0 0.135 0.135 0.000 10 3 no 0.019 0 0
1 36 LEU QD 1 no 100.0 99.4 13.653 13.739 0.086 40 15 no 0.828 0 2
1 37 GLU QB 64 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 40 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 40 ASN QD 52 yes 95.0 69.0 0.122 0.177 0.055 5 4 yes 1.047 1 1
1 41 VAL QG 4 no 55.0 30.2 0.665 2.205 1.539 24 9 yes 2.297 11 26
1 43 ASP QB 40 no 25.0 9.0 0.050 0.558 0.508 6 2 yes 1.203 2 2
1 45 ASP QB 63 no 10.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 46 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 47 GLU QB 29 no 95.0 98.9 0.331 0.335 0.004 8 1 no 0.190 0 0
1 47 GLU QG 47 no 100.0 100.0 0.042 0.042 0.000 5 1 no 0.727 0 1
1 48 LEU QB 7 no 100.0 53.1 0.872 1.642 0.770 18 8 yes 1.061 1 4
1 48 LEU QD 5 yes 80.0 54.2 0.199 0.367 0.168 23 10 no 0.768 0 5
1 49 TYR QB 8 no 100.0 99.7 1.809 1.815 0.006 16 0 no 0.140 0 0
1 50 CYS QB 19 no 100.0 100.0 0.007 0.007 0.000 10 2 no 0.166 0 0
1 51 LYS QB 69 no 20.0 72.7 0.000 0.000 0.000 2 0 no 0.016 0 0
1 51 LYS QD 79 no 100.0 100.0 0.044 0.044 0.000 1 0 no 0.549 0 3
1 51 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 VAL QG 18 yes 100.0 97.9 2.517 2.572 0.055 10 1 no 0.099 0 0
1 53 CYS QB 12 no 85.0 7.9 0.010 0.123 0.114 13 0 yes 1.124 1 2
1 54 TYR QB 22 no 100.0 100.0 0.243 0.243 0.000 9 0 no 0.000 0 0
1 56 LYS QB 56 yes 80.0 91.3 0.356 0.390 0.034 4 1 no 0.412 0 0
1 56 LYS QD 77 no 85.0 70.6 0.033 0.046 0.014 1 0 no 0.662 0 2
1 56 LYS QE 72 yes 80.0 81.2 0.173 0.213 0.040 2 1 no 0.769 0 1
1 56 LYS QG 71 no 70.0 69.4 0.076 0.109 0.033 2 1 no 0.412 0 0
1 57 ASN QB 21 no 50.0 14.8 0.023 0.156 0.133 10 4 yes 1.054 1 3
1 57 ASN QD 33 yes 95.0 97.4 0.236 0.242 0.006 7 4 no 0.356 0 0
1 58 PHE QB 17 yes 80.0 57.8 0.107 0.185 0.078 10 0 yes 1.003 1 2
stop_
save_
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