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 |
|
|
644308 |
6qbk   |
34345 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6qbk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 40.0
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 15.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 13.371
_Stereo_assign_list.Total_e_high_states 120.858
_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 3 GLN QB 51 yes 80.0 83.2 0.364 0.437 0.073 9 0 no 0.549 0 1
1 4 ARG QB 57 no 50.0 92.6 0.467 0.504 0.037 5 0 yes 1.448 3 3
1 4 ARG QG 54 no 30.0 71.5 0.044 0.061 0.018 7 1 no 0.345 0 0
1 5 ILE QG 43 no 90.0 92.7 0.001 0.001 0.000 12 0 no 0.111 0 0
1 6 ARG QB 41 no 60.0 79.8 0.716 0.897 0.181 14 2 yes 1.609 4 8
1 6 ARG QG 45 no 90.0 71.4 0.005 0.007 0.002 12 3 no 0.245 0 0
1 7 SER QB 53 no 50.0 59.8 0.681 1.139 0.458 7 0 yes 1.107 2 5
1 8 ASP QB 40 yes 90.0 81.7 0.884 1.082 0.198 15 4 yes 1.221 1 2
1 9 HIS QB 48 no 90.0 43.5 0.039 0.090 0.051 10 0 no 0.414 0 0
1 10 ASP QB 24 yes 100.0 99.3 0.980 0.986 0.007 22 7 no 0.142 0 0
1 11 SER QB 20 yes 90.0 84.3 0.682 0.809 0.127 23 6 no 0.792 0 2
1 12 HIS QB 28 yes 100.0 99.8 5.851 5.861 0.010 20 4 no 0.131 0 0
1 13 SER QB 15 yes 100.0 56.4 3.613 6.407 2.794 27 5 no 0.022 0 0
1 14 CYS QB 19 yes 100.0 99.8 1.443 1.446 0.003 24 6 no 0.072 0 0
1 16 ASN QB 29 no 100.0 98.0 0.265 0.271 0.005 20 8 no 0.097 0 0
1 16 ASN QD 46 no 20.0 82.0 0.064 0.078 0.014 11 5 no 0.174 0 0
1 17 ASN QB 49 yes 100.0 81.6 0.282 0.346 0.064 10 7 no 0.388 0 0
1 17 ASN QD 47 no 100.0 86.4 2.474 2.862 0.388 11 6 no 0.237 0 0
1 18 ARG QB 22 yes 100.0 99.2 0.678 0.683 0.005 23 10 no 0.195 0 0
1 18 ARG QD 27 yes 80.0 52.7 3.200 6.068 2.868 21 10 yes 1.776 4 7
1 18 ARG QG 35 no 100.0 97.7 1.282 1.312 0.030 17 9 no 0.174 0 0
1 19 GLY QA 14 no 100.0 63.1 5.315 8.427 3.112 29 14 yes 1.394 1 1
1 20 TRP QB 37 yes 100.0 87.4 0.378 0.432 0.055 16 5 no 0.332 0 0
1 21 CYS QB 17 no 100.0 98.3 0.180 0.183 0.003 25 3 no 0.070 0 0
1 22 ARG QB 3 no 100.0 97.4 2.694 2.767 0.072 35 13 no 0.335 0 0
1 22 ARG QD 59 no 30.0 31.5 0.221 0.701 0.481 3 2 yes 1.558 3 3
1 23 PRO QB 38 yes 100.0 99.8 0.800 0.802 0.002 16 6 no 0.103 0 0
1 23 PRO QD 26 no 100.0 100.0 0.963 0.963 0.000 21 9 no 0.023 0 0
1 23 PRO QG 39 no 100.0 99.8 1.353 1.356 0.003 16 7 no 0.076 0 0
1 25 CYS QB 42 yes 100.0 99.9 4.024 4.026 0.002 14 3 no 0.060 0 0
1 26 PHE QB 31 no 100.0 99.9 1.537 1.538 0.001 19 4 no 0.061 0 0
1 29 GLU QB 6 no 100.0 99.6 3.440 3.454 0.014 33 9 no 0.109 0 0
1 29 GLU QG 7 no 100.0 100.0 0.439 0.439 0.000 31 10 no 0.007 0 0
1 30 TYR QB 36 yes 100.0 100.0 2.188 2.188 0.000 16 1 no 0.000 0 0
1 32 ASP QB 2 no 100.0 90.4 1.736 1.921 0.185 39 15 no 0.257 0 0
1 33 TRP QB 34 yes 100.0 99.6 2.640 2.650 0.010 17 3 no 0.110 0 0
1 34 PHE QB 58 yes 90.0 92.7 2.804 3.025 0.220 4 3 no 0.816 0 1
1 35 ASN QB 21 no 70.0 73.6 0.523 0.712 0.188 23 10 no 0.593 0 3
1 35 ASN QD 13 no 100.0 81.4 0.769 0.945 0.175 29 13 no 0.593 0 3
1 36 ASN QB 33 no 100.0 97.2 1.018 1.047 0.029 18 9 no 0.159 0 0
1 36 ASN QD 12 yes 100.0 70.6 1.690 2.391 0.702 29 6 no 0.172 0 0
1 37 ASP QB 52 no 100.0 99.7 1.492 1.497 0.005 9 4 no 0.107 0 0
1 38 VAL QG 1 no 100.0 99.7 16.976 17.028 0.052 43 13 no 0.290 0 0
1 39 CYS QB 18 no 100.0 99.9 0.980 0.981 0.001 24 4 no 0.048 0 0
1 40 GLY QA 44 no 80.0 55.5 0.438 0.789 0.351 12 1 yes 1.057 1 4
1 41 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 TYR QB 16 no 100.0 99.8 4.580 4.588 0.008 26 10 no 0.091 0 0
1 43 ARG QB 55 yes 100.0 100.0 1.935 1.935 0.000 6 2 no 0.000 0 0
1 43 ARG QD 50 yes 100.0 100.0 8.859 8.860 0.001 9 0 no 0.049 0 0
1 43 ARG QG 9 yes 100.0 99.7 2.825 2.834 0.009 30 11 no 0.128 0 0
1 44 CYS QB 10 yes 100.0 91.9 1.761 1.916 0.155 30 17 no 0.294 0 0
1 45 CYS QB 8 yes 100.0 100.0 1.047 1.048 0.000 31 14 no 0.031 0 0
1 46 ARG QB 5 no 100.0 99.3 0.910 0.917 0.007 34 18 no 0.156 0 0
1 46 ARG QD 23 no 90.0 86.1 0.796 0.924 0.128 23 12 yes 1.123 1 1
1 46 ARG QG 11 yes 100.0 99.1 0.379 0.383 0.003 30 18 no 0.143 0 0
1 47 PRO QB 32 no 70.0 98.5 0.045 0.046 0.001 19 14 no 0.074 0 0
1 47 PRO QD 4 no 100.0 99.8 1.492 1.495 0.003 34 15 no 0.152 0 0
1 47 PRO QG 30 yes 90.0 97.5 1.773 1.818 0.045 20 11 no 0.427 0 0
1 48 GLY QA 25 no 100.0 99.6 2.429 2.438 0.009 21 4 no 0.156 0 0
1 49 ARG QB 56 no 100.0 85.7 0.042 0.049 0.007 5 0 no 0.133 0 0
stop_
save_
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