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 |
|
|
608065 |
2n71   |
25789 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n71
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 12.9
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 19.4
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 10.611
_Stereo_assign_list.Total_e_high_states 52.042
_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 ASP QB 52 no 33.3 66.3 0.006 0.009 0.003 4 0 no 0.218 0 0
1 4 CYS QB 51 no 100.0 97.8 0.141 0.144 0.003 5 2 no 0.101 0 0
1 6 GLY QA 27 no 100.0 99.9 0.323 0.323 0.000 14 7 no 0.067 0 0
1 7 ARG QB 42 no 93.3 85.1 0.058 0.068 0.010 8 5 no 0.378 0 0
1 7 ARG QD 56 no 60.0 39.0 0.188 0.481 0.294 4 2 yes 1.344 2 3
1 7 ARG QG 39 no 40.0 24.6 0.219 0.892 0.672 10 7 yes 1.122 1 8
1 8 LYS QB 40 no 40.0 55.2 0.063 0.115 0.052 9 5 no 0.000 0 0
1 8 LYS QD 44 no 40.0 62.7 0.079 0.126 0.047 8 7 no 0.718 0 1
1 8 LYS QE 59 no 40.0 95.3 0.032 0.033 0.002 3 3 no 0.103 0 0
1 8 LYS QG 57 no 40.0 54.5 0.003 0.005 0.002 4 3 no 0.103 0 0
1 10 CYS QB 17 no 86.7 48.8 0.322 0.658 0.337 19 14 no 0.957 0 1
1 12 ARG QB 61 no 46.7 90.6 0.131 0.145 0.014 2 1 no 0.286 0 0
1 12 ARG QD 55 no 60.0 74.0 0.226 0.306 0.080 4 1 no 0.230 0 0
1 12 ARG QG 49 no 26.7 96.4 0.397 0.412 0.015 6 3 no 0.081 0 0
1 13 GLU QB 36 no 100.0 99.7 3.542 3.551 0.009 11 3 no 0.093 0 0
1 13 GLU QG 50 no 66.7 73.9 0.415 0.562 0.146 5 2 no 0.386 0 0
1 14 TRP QB 20 no 40.0 13.7 0.001 0.009 0.008 17 6 no 0.121 0 0
1 15 TYR QB 38 no 100.0 93.1 0.255 0.274 0.019 10 5 no 0.385 0 0
1 16 PRO QB 8 no 100.0 94.0 2.534 2.697 0.163 24 7 no 0.425 0 0
1 16 PRO QD 23 no 100.0 100.0 0.492 0.492 0.000 15 7 no 0.004 0 0
1 16 PRO QG 22 no 100.0 100.0 3.002 3.002 0.001 17 11 no 0.062 0 0
1 18 CYS QB 5 yes 100.0 85.5 5.238 6.128 0.890 33 10 no 0.212 0 0
1 19 GLY QA 24 no 100.0 100.0 0.647 0.647 0.000 14 3 no 0.016 0 0
1 20 SER QB 45 no 46.7 64.0 0.023 0.036 0.013 7 4 no 0.452 0 0
1 21 ASP QB 30 no 93.3 91.7 0.006 0.007 0.001 13 5 no 0.073 0 0
1 22 GLY QA 33 no 100.0 78.0 1.320 1.692 0.372 12 5 no 0.212 0 0
1 25 TYR QB 21 yes 100.0 92.9 1.100 1.184 0.084 17 9 no 0.310 0 0
1 26 SER QB 37 no 73.3 85.1 2.595 3.050 0.455 10 3 yes 1.268 3 4
1 27 ASN QB 14 no 100.0 91.7 0.340 0.371 0.031 20 9 no 0.305 0 0
1 27 ASN QD 3 no 100.0 88.3 1.583 1.794 0.210 36 13 yes 1.005 1 4
1 28 PRO QB 54 no 100.0 100.0 0.001 0.001 0.000 4 1 no 0.110 0 0
1 28 PRO QD 48 no 100.0 100.0 0.030 0.030 0.000 6 2 no 0.305 0 0
1 29 CYS QB 31 no 100.0 96.1 0.299 0.312 0.012 13 9 no 0.121 0 0
1 30 ASN QB 6 no 53.3 93.5 0.041 0.044 0.003 32 25 no 0.388 0 0
1 30 ASN QD 2 no 100.0 72.8 1.186 1.630 0.443 43 26 yes 1.706 2 4
1 31 PHE QB 29 no 100.0 100.0 1.942 1.942 0.000 13 4 no 0.000 0 0
1 32 SER QB 53 no 26.7 40.1 0.021 0.051 0.031 4 1 no 0.482 0 0
1 34 GLN QB 1 yes 80.0 22.5 0.298 1.324 1.026 45 35 yes 1.427 8 13
1 34 GLN QE 4 no 80.0 33.5 0.130 0.388 0.258 35 22 no 0.912 0 4
1 34 GLN QG 9 no 80.0 66.6 0.979 1.471 0.491 23 20 yes 1.110 2 9
1 35 GLN QB 18 no 66.7 73.5 0.242 0.330 0.087 18 9 no 0.728 0 2
1 35 GLN QE 12 no 93.3 55.9 1.479 2.647 1.168 21 12 no 0.730 0 4
1 35 GLN QG 11 no 20.0 8.0 0.037 0.464 0.427 22 19 no 0.887 0 5
1 36 GLU QB 34 yes 93.3 96.7 0.284 0.294 0.010 12 6 no 0.251 0 0
1 36 GLU QG 26 no 100.0 99.9 0.195 0.196 0.000 14 6 no 0.036 0 0
1 37 GLN QB 43 no 73.3 46.1 0.565 1.226 0.661 8 7 yes 1.524 3 4
1 37 GLN QE 13 no 66.7 58.7 0.333 0.566 0.234 21 13 no 0.912 0 4
1 37 GLN QG 60 no 66.7 63.8 0.570 0.894 0.324 2 0 yes 1.437 3 3
1 38 CYS QB 28 no 100.0 99.7 1.071 1.074 0.003 14 9 no 0.116 0 0
1 39 ASP QB 16 yes 93.3 96.2 0.813 0.845 0.032 19 13 no 0.286 0 0
1 40 PRO QB 32 yes 100.0 86.7 2.672 3.081 0.409 13 11 yes 1.769 2 2
1 40 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 40 PRO QG 47 no 100.0 100.0 0.001 0.001 0.000 7 6 no 0.078 0 0
1 41 ASN QB 58 no 100.0 100.0 0.049 0.049 0.000 3 1 no 0.291 0 0
1 41 ASN QD 62 no 40.0 64.1 0.262 0.409 0.147 2 2 yes 1.528 2 2
1 42 ILE QG 7 no 100.0 96.3 0.515 0.534 0.020 29 13 no 0.299 0 0
1 44 ILE QG 41 no 73.3 67.9 0.148 0.218 0.070 8 0 no 0.735 0 1
1 46 HIS QB 35 no 100.0 100.0 0.303 0.303 0.000 11 2 no 0.005 0 0
1 47 MET QB 46 no 100.0 36.0 0.271 0.754 0.483 7 5 no 0.000 0 0
1 48 GLY QA 15 yes 100.0 98.8 0.843 0.853 0.010 19 10 no 0.183 0 0
1 49 GLU QB 10 yes 86.7 63.9 0.565 0.884 0.319 22 10 yes 1.238 1 5
1 50 CYS QB 19 no 53.3 27.9 0.004 0.015 0.011 17 4 no 0.109 0 0
stop_
save_
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