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 |
|
|
626185 |
6bgg   |
30367 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6bgg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 99
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.205
_Stereo_assign_list.Total_e_high_states 185.390
_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 5 LEU QD 69 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.170 0 0
1 8 LYS QB 95 no 100.0 99.9 1.109 1.111 0.002 2 0 no 0.124 0 0
1 9 LEU QD 52 no 90.0 100.0 5.259 5.261 0.002 6 3 no 0.102 0 0
2 10 TYR QB 68 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.122 0 0
2 10 TYR QD 67 no 100.0 99.8 2.341 2.345 0.004 4 0 no 0.162 0 0
2 11 ASP QB 66 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.140 0 0
2 13 GLU QB 65 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.212 0 0
2 18 GLY QA 38 no 100.0 99.8 0.806 0.807 0.001 8 3 no 0.072 0 0
2 19 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 20 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 20 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 21 MET QB 44 no 100.0 100.0 2.230 2.231 0.000 7 1 no 0.024 0 0
2 21 MET QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 23 TYR QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 24 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 25 GLU QB 18 no 100.0 100.0 1.288 1.288 0.000 10 1 no 0.042 0 0
2 25 GLU QG 62 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.152 0 0
2 26 LYS QB 27 no 100.0 99.9 4.470 4.473 0.003 9 0 no 0.086 0 0
2 26 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 27 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
2 27 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 27 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 28 GLN QE 39 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.072 0 0
2 29 LEU QB 41 no 100.0 100.0 0.309 0.309 0.000 7 0 no 0.000 0 0
2 29 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
2 30 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
2 31 LEU QB 6 no 100.0 99.9 0.492 0.492 0.000 16 6 no 0.053 0 0
2 31 LEU QD 4 no 100.0 100.0 8.172 8.173 0.001 23 10 no 0.050 0 0
2 32 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
2 33 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.023 0 0
2 35 ARG QB 19 no 100.0 99.9 0.873 0.874 0.001 10 2 no 0.082 0 0
2 35 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 36 LEU QB 28 no 100.0 100.0 0.390 0.390 0.000 9 3 no 0.000 0 0
2 36 LEU QD 10 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.059 0 0
2 37 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 37 PRO QD 21 no 100.0 99.9 0.319 0.320 0.000 10 3 no 0.041 0 0
2 37 PRO QG 99 no 100.0 100.0 2.529 2.529 0.000 1 0 no 0.046 0 0
2 38 GLY QA 40 no 100.0 99.8 2.374 2.377 0.004 7 0 no 0.122 0 0
2 39 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
2 40 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 41 LEU QB 20 no 100.0 100.0 1.760 1.761 0.001 10 3 no 0.078 0 0
2 41 LEU QD 86 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.147 0 0
2 42 GLY QA 12 no 100.0 100.0 2.064 2.064 0.000 13 2 no 0.013 0 0
2 43 ARG QB 29 no 100.0 99.5 1.432 1.439 0.007 9 4 no 0.102 0 0
2 43 ARG QD 24 no 100.0 97.7 0.462 0.473 0.011 10 5 no 0.102 0 0
2 43 ARG QG 35 no 100.0 100.0 1.896 1.896 0.000 8 2 no 0.051 0 0
2 44 VAL QG 14 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.085 0 0
2 45 VAL QG 34 no 100.0 0.0 0.000 0.014 0.014 8 2 no 0.243 0 0
2 47 ILE QG 43 no 100.0 100.0 2.880 2.880 0.000 7 1 no 0.000 0 0
2 49 GLN QB 31 no 100.0 100.0 1.882 1.882 0.000 8 1 no 0.000 0 0
2 49 GLN QE 17 no 100.0 99.8 4.396 4.405 0.009 11 3 no 0.096 0 0
2 49 GLN QG 47 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.058 0 0
2 50 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 51 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
2 52 GLU QB 37 no 100.0 99.5 0.488 0.490 0.002 8 3 no 0.108 0 0
2 53 PRO QB 84 no 100.0 99.4 1.882 1.892 0.011 2 0 no 0.163 0 0
2 53 PRO QD 72 no 100.0 100.0 0.105 0.105 0.000 3 0 no 0.000 0 0
2 53 PRO QG 83 no 100.0 100.0 0.616 0.616 0.000 2 0 no 0.018 0 0
2 55 LEU QB 9 no 100.0 99.8 1.798 1.801 0.003 14 5 no 0.108 0 0
2 55 LEU QD 51 no 100.0 0.0 0.000 0.006 0.006 6 2 no 0.135 0 0
2 56 ARG QB 30 no 100.0 100.0 1.510 1.510 0.000 8 1 no 0.016 0 0
2 56 ARG QG 33 no 100.0 99.4 1.836 1.847 0.011 8 2 no 0.168 0 0
2 57 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 59 ASN QB 70 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.121 0 0
2 59 ASN QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
2 60 PRO QD 32 no 100.0 99.9 2.538 2.541 0.003 8 2 no 0.121 0 0
2 60 PRO QG 80 no 100.0 100.0 1.113 1.113 0.000 2 0 no 0.000 0 0
2 61 ASP QB 58 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.130 0 0
2 62 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
2 63 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 64 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 67 PHE QE 57 no 90.0 99.9 0.921 0.922 0.001 4 0 no 0.064 0 0
2 68 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
2 70 LEU QB 8 no 100.0 100.0 4.758 4.758 0.001 14 5 no 0.038 0 0
2 70 LEU QD 2 no 100.0 99.9 5.830 5.838 0.008 36 9 no 0.106 0 0
2 72 PRO QB 45 no 100.0 99.7 2.412 2.419 0.007 7 2 no 0.145 0 0
2 72 PRO QG 49 no 100.0 100.0 3.440 3.441 0.001 6 1 no 0.092 0 0
2 75 LEU QB 42 no 100.0 100.0 2.953 2.953 0.000 7 1 no 0.002 0 0
2 75 LEU QD 15 no 100.0 100.0 6.330 6.331 0.000 12 6 no 0.039 0 0
2 76 ARG QB 46 no 100.0 99.9 2.122 2.125 0.003 6 0 no 0.116 0 0
2 77 GLU QB 13 no 100.0 99.8 2.791 2.797 0.005 12 1 no 0.287 0 0
2 78 LEU QB 5 no 100.0 99.9 4.876 4.880 0.004 16 5 no 0.179 0 0
2 78 LEU QD 3 no 100.0 100.0 17.408 17.410 0.003 30 11 no 0.066 0 0
2 79 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 79 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 80 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 80 ARG QD 55 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.158 0 0
2 80 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 81 TYR QB 7 no 100.0 99.6 1.064 1.068 0.004 14 2 no 0.099 0 0
2 81 TYR QD 36 no 100.0 100.0 15.097 15.098 0.001 8 3 no 0.049 0 0
2 81 TYR QE 22 no 100.0 100.0 26.393 26.397 0.004 10 4 no 0.083 0 0
2 82 VAL QG 1 no 100.0 100.0 15.169 15.176 0.007 45 12 no 0.129 0 0
2 83 LYS QB 11 no 100.0 99.8 5.450 5.459 0.009 13 0 no 0.102 0 0
2 83 LYS QG 26 no 100.0 100.0 2.285 2.286 0.001 9 0 no 0.053 0 0
2 85 CYS QB 16 no 85.0 98.5 0.239 0.243 0.004 11 0 no 0.180 0 0
2 86 LEU QB 50 no 100.0 100.0 3.108 3.109 0.001 6 2 no 0.036 0 0
2 86 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.030 0 0
2 87 GLN QB 54 no 100.0 97.9 0.402 0.411 0.009 4 0 no 0.120 0 0
2 90 GLN QE 98 no 100.0 99.8 0.520 0.521 0.001 1 0 no 0.103 0 0
stop_
save_
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