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 |
|
|
370500 |
1bwe   |
4229 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bwe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.945
_Stereo_assign_list.Total_e_high_states 59.811
_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 TYR QE 59 no 85.0 95.2 6.610 6.946 0.335 3 2 yes 1.137 1 3
1 6 GLU QB 10 no 100.0 99.2 0.025 0.025 0.000 15 2 no 0.038 0 0
1 6 GLU QG 33 no 100.0 0.0 0.000 0.017 0.017 8 2 no 0.138 0 0
1 8 CYS QB 68 no 15.0 95.3 0.007 0.007 0.000 2 0 no 0.046 0 0
1 9 ILE QG 32 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.107 0 0
1 10 GLY QA 58 no 90.0 99.9 0.339 0.339 0.000 3 0 no 0.055 0 0
1 13 CYS QB 57 no 100.0 99.6 1.143 1.148 0.005 3 0 no 0.076 0 0
1 15 SER QB 67 no 25.0 100.0 0.012 0.012 0.000 2 0 no 0.000 0 0
1 16 CYS QB 25 no 100.0 100.0 1.816 1.816 0.000 9 1 no 0.046 0 0
1 18 GLU QB 43 no 85.0 5.4 0.001 0.015 0.015 6 0 no 0.221 0 0
1 18 GLU QG 66 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.126 0 0
1 19 VAL QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 CYS QB 54 no 100.0 99.9 1.834 1.835 0.001 4 0 no 0.086 0 0
1 21 PRO QB 71 no 100.0 100.0 0.297 0.297 0.000 1 1 no 0.015 0 0
1 24 CYS QB 46 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.017 0 0
1 26 HIS QB 9 no 100.0 99.4 3.926 3.948 0.022 15 2 no 0.163 0 0
1 27 GLU QB 31 no 100.0 99.6 1.531 1.538 0.007 8 2 no 0.157 0 0
1 27 GLU QG 14 no 100.0 99.6 3.264 3.278 0.014 13 2 no 0.156 0 0
1 28 GLY QA 29 no 55.0 99.8 0.008 0.008 0.000 8 0 no 0.013 0 0
1 29 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.095 0 0
1 30 ASP QB 52 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.157 0 0
1 31 GLN QB 34 no 90.0 99.4 0.616 0.620 0.004 8 3 no 0.190 0 0
1 31 GLN QE 44 no 100.0 99.5 1.692 1.700 0.008 6 3 no 0.190 0 0
1 31 GLN QG 30 no 0.0 0.0 0.000 0.003 0.003 8 2 no 0.092 0 0
1 32 TYR QB 56 no 100.0 100.0 0.337 0.337 0.000 3 0 no 0.000 0 0
1 33 TYR QB 13 no 100.0 98.5 0.662 0.672 0.010 13 2 no 0.163 0 0
1 35 ASP QB 2 no 100.0 99.7 2.788 2.797 0.010 21 2 no 0.118 0 0
1 36 PRO QB 51 no 100.0 99.3 0.549 0.553 0.004 4 0 no 0.185 0 0
1 36 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 PRO QG 41 no 20.0 100.0 0.024 0.024 0.000 6 0 no 0.000 0 0
1 37 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.039 0 0
1 38 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 39 CYS QB 40 no 100.0 100.0 0.933 0.933 0.000 6 0 no 0.026 0 0
1 41 ASP QB 64 no 100.0 100.0 0.149 0.149 0.000 2 0 no 0.019 0 0
1 42 CYS QB 48 no 100.0 100.0 2.203 2.203 0.000 5 1 no 0.021 0 0
1 45 CYS QB 24 no 100.0 99.9 1.985 1.987 0.002 9 1 no 0.090 0 0
1 46 GLU QB 55 no 100.0 0.0 0.000 0.271 0.271 4 2 yes 1.771 2 2
1 48 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 CYS QB 18 no 100.0 99.9 0.474 0.474 0.001 10 2 no 0.093 0 0
1 51 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 55 TYR QB 17 no 100.0 98.9 1.325 1.340 0.014 10 1 no 0.134 0 0
1 56 HIS QB 4 no 100.0 99.7 2.199 2.206 0.007 17 3 no 0.110 0 0
1 57 GLU QB 20 no 100.0 0.0 0.000 0.011 0.011 10 4 no 0.149 0 0
1 57 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ASP QB 39 no 0.0 0.0 0.000 0.008 0.008 6 0 no 0.149 0 0
1 59 PHE QB 11 no 80.0 98.4 0.728 0.740 0.012 14 4 no 0.140 0 0
1 61 PRO QB 26 no 100.0 100.0 2.611 2.611 0.000 9 2 no 0.000 0 0
1 61 PRO QD 16 no 100.0 100.0 3.543 3.544 0.000 11 2 no 0.032 0 0
1 62 GLU QB 38 no 100.0 74.0 0.160 0.216 0.056 6 0 no 0.254 0 0
1 62 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QB 28 no 100.0 99.9 1.488 1.489 0.002 8 0 no 0.042 0 0
1 64 TRP QB 1 no 100.0 99.9 0.765 0.765 0.000 25 4 no 0.032 0 0
1 65 LYS QB 23 no 100.0 97.3 1.519 1.561 0.042 9 0 no 0.206 0 0
1 66 SER QB 61 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.098 0 0
1 67 TYR QB 12 no 100.0 99.7 4.023 4.035 0.012 13 0 no 0.142 0 0
1 68 ILE QG 3 no 100.0 0.0 0.000 0.001 0.001 20 4 no 0.050 0 0
1 69 GLN QB 36 no 100.0 100.0 0.749 0.749 0.000 7 2 no 0.042 0 0
1 69 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 69 GLN QG 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 70 LYS QB 5 no 100.0 99.1 0.645 0.651 0.006 16 2 no 0.103 0 0
1 70 LYS QG 8 no 100.0 99.4 0.504 0.507 0.003 15 2 no 0.103 0 0
1 71 ASN QB 15 no 100.0 99.4 1.393 1.402 0.008 11 0 no 0.105 0 0
1 72 ARG QB 6 no 100.0 0.0 0.000 0.006 0.006 16 8 no 0.136 0 0
1 72 ARG QD 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 72 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ASP QB 22 no 100.0 99.4 1.647 1.658 0.011 9 0 no 0.142 0 0
1 74 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.049 0 0
1 75 PHE QB 47 no 100.0 99.4 0.838 0.843 0.005 5 0 no 0.082 0 0
1 76 LYS QB 21 no 100.0 99.9 0.855 0.856 0.001 9 0 no 0.082 0 0
1 76 LYS QG 37 no 100.0 100.0 0.650 0.651 0.000 6 0 no 0.054 0 0
1 77 LYS QB 49 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.119 0 0
stop_
save_
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