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 |
|
|
434179 |
2jwg   |
15753 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jwg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 21.7
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 13.0
_Stereo_assign_list.Model_count 35
_Stereo_assign_list.Total_e_low_states 11.913
_Stereo_assign_list.Total_e_high_states 71.590
_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 LYS QB 37 no 74.3 0.3 0.000 0.023 0.023 10 8 no 0.328 0 0
1 3 SER QB 46 no 94.3 21.7 0.005 0.023 0.018 5 2 no 0.509 0 1
1 4 PRO QB 21 no 100.0 99.9 3.229 3.233 0.004 20 12 no 0.165 0 0
1 4 PRO QD 32 yes 100.0 100.0 0.545 0.545 0.000 12 9 no 0.039 0 0
1 4 PRO QG 31 yes 97.1 82.1 0.222 0.270 0.048 13 8 no 0.865 0 2
1 5 GLU QB 12 yes 100.0 68.5 0.753 1.099 0.346 25 17 no 0.587 0 1
1 5 GLU QG 15 no 42.9 77.1 0.117 0.152 0.035 22 17 no 0.315 0 0
1 7 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 8 CYS QB 8 no 85.7 28.1 0.134 0.475 0.341 25 8 yes 1.159 2 17
1 9 ASN QB 7 yes 100.0 85.3 2.354 2.760 0.406 27 16 yes 1.031 1 3
1 9 ASN QD 2 no 100.0 99.5 2.151 2.163 0.012 29 21 no 0.284 0 0
1 10 LYS QB 36 no 62.9 27.6 0.125 0.453 0.328 11 6 no 0.837 0 18
1 10 LYS QE 51 no 54.3 3.8 0.000 0.005 0.005 3 3 no 0.125 0 0
1 10 LYS QG 40 no 60.0 76.6 0.089 0.117 0.027 8 5 no 0.375 0 0
1 11 ILE QG 6 no 60.0 38.3 1.492 3.893 2.401 27 9 yes 1.702 35 48
1 13 GLU QB 24 no 100.0 100.0 2.547 2.548 0.001 18 8 no 0.072 0 0
1 13 GLU QG 68 no 68.6 14.2 0.000 0.003 0.003 1 1 no 0.000 0 0
1 14 GLU QB 13 yes 91.4 80.2 1.656 2.065 0.408 24 10 yes 1.516 3 11
1 14 GLU QG 48 no 100.0 2.0 0.000 0.007 0.007 3 1 no 0.305 0 0
1 15 PRO QB 27 no 100.0 100.0 0.264 0.264 0.000 16 14 no 0.315 0 0
1 15 PRO QD 3 no 100.0 90.1 4.612 5.121 0.509 28 16 no 0.564 0 2
1 15 PRO QG 34 no 100.0 99.1 0.077 0.078 0.001 12 10 no 0.315 0 0
1 16 LYS QB 56 yes 94.3 92.6 0.724 0.782 0.058 1 0 yes 1.394 1 1
1 16 LYS QD 67 no 22.9 26.8 0.016 0.061 0.045 1 1 no 0.865 0 2
1 16 LYS QE 44 no 54.3 7.8 0.000 0.005 0.004 7 4 no 0.125 0 0
1 16 LYS QG 29 no 40.0 78.9 0.031 0.039 0.008 14 7 no 0.310 0 0
1 17 CYS QB 14 no 100.0 98.2 2.705 2.754 0.049 22 7 no 0.328 0 0
1 18 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 GLU QG 39 no 2.9 100.0 0.000 0.000 0.000 8 4 no 0.099 0 0
1 20 GLU QB 43 no 100.0 69.2 0.005 0.007 0.002 7 4 no 0.426 0 0
1 20 GLU QG 28 no 97.1 64.5 2.248 3.485 1.238 15 9 no 0.787 0 1
1 21 LYS QE 66 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 21 LYS QG 42 no 22.9 58.0 0.005 0.009 0.004 7 2 no 0.195 0 0
1 22 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 23 CYS QB 19 no 17.1 30.3 0.070 0.230 0.160 20 10 no 0.802 0 4
1 24 SER QB 26 yes 88.6 47.8 0.530 1.110 0.580 16 10 no 0.797 0 5
1 25 TRP QB 5 no 100.0 76.7 5.608 7.308 1.700 27 9 yes 1.160 1 7
1 26 HIS QB 17 yes 100.0 89.8 5.436 6.052 0.616 21 8 no 0.203 0 0
1 27 LYS QG 35 yes 100.0 99.7 0.200 0.201 0.001 11 1 no 0.086 0 0
1 28 GLU QB 38 yes 88.6 97.9 1.075 1.098 0.023 9 2 no 0.460 0 0
1 29 VAL QG 45 no 100.0 99.6 0.820 0.823 0.003 6 5 no 0.203 0 0
1 30 LYS QB 20 no 82.9 38.2 0.036 0.094 0.058 20 11 no 0.918 0 1
1 30 LYS QD 64 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 30 LYS QE 63 no 11.4 1.1 0.000 0.003 0.003 1 1 no 0.225 0 0
1 30 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 32 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 33 GLU QB 10 no 97.1 96.1 1.743 1.813 0.070 25 12 yes 1.077 1 3
1 33 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 34 LYS QB 62 no 94.3 95.0 0.010 0.011 0.001 1 1 no 0.000 0 0
1 34 LYS QD 61 yes 80.0 70.2 0.223 0.318 0.095 1 1 no 0.587 0 1
1 34 LYS QG 52 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.025 0 0
1 35 ASN QB 1 yes 100.0 91.0 7.811 8.586 0.775 34 12 no 0.203 0 0
1 35 ASN QD 22 no 100.0 100.0 2.560 2.561 0.001 19 9 no 0.173 0 0
1 36 CYS QB 16 yes 100.0 99.9 0.972 0.972 0.001 21 4 no 0.106 0 0
1 37 GLN QB 4 no 74.3 77.9 0.602 0.773 0.171 28 18 no 0.524 0 1
1 37 GLN QE 25 yes 80.0 90.0 4.338 4.818 0.480 16 8 yes 1.201 7 17
1 37 GLN QG 11 no 60.0 47.5 0.192 0.405 0.212 25 16 yes 1.362 4 8
1 38 PHE QB 18 no 100.0 84.7 0.159 0.188 0.029 20 10 no 0.328 0 0
1 39 ASN QB 9 no 82.9 59.1 0.530 0.897 0.367 25 12 no 0.806 0 9
1 39 ASN QD 30 yes 100.0 97.8 0.626 0.640 0.014 14 11 no 0.403 0 0
1 42 LYS QB 23 no 45.7 1.1 0.002 0.144 0.143 19 13 no 0.865 0 4
1 42 LYS QD 60 no 5.7 1.0 0.000 0.003 0.003 1 1 no 0.273 0 0
1 42 LYS QE 49 no 31.4 17.5 0.005 0.028 0.023 3 3 no 0.328 0 0
1 42 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 44 SER QB 47 no 11.4 51.1 0.001 0.002 0.001 3 0 no 0.151 0 0
1 45 LYS QB 33 no 57.1 26.8 0.017 0.062 0.045 12 10 no 0.328 0 0
1 45 LYS QD 58 no 11.4 87.2 0.002 0.002 0.000 1 1 no 0.098 0 0
1 45 LYS QE 57 no 22.9 17.9 0.001 0.007 0.006 1 1 no 0.275 0 0
stop_
save_
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