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 |
|
|
557074 |
2m33   |
18919 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m33
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.4
_Stereo_assign_list.Deassign_count 33
_Stereo_assign_list.Deassign_percentage 45.2
_Stereo_assign_list.Model_count 23
_Stereo_assign_list.Total_e_low_states 119.235
_Stereo_assign_list.Total_e_high_states 294.603
_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 4 GLN QE 60 no 100.0 100.0 0.156 0.156 0.000 3 0 no 0.001 0 0
1 7 LYS QB 45 no 100.0 97.1 1.128 1.161 0.033 5 0 no 0.564 0 1
1 8 ASP QB 58 no 0.0 0.0 0.000 0.139 0.139 4 0 no 0.773 0 2
1 9 VAL QG 5 no 100.0 93.6 14.908 15.929 1.020 22 3 yes 1.248 3 31
1 10 LYS QG 22 no 73.9 6.0 0.553 9.176 8.623 11 0 yes 3.339 49 73
1 11 TYR QB 27 no 100.0 93.3 3.259 3.493 0.234 9 2 yes 1.594 1 2
1 12 TYR QB 44 no 0.0 0.0 0.000 2.736 2.736 6 0 yes 2.195 25 41
1 14 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QD 32 no 78.3 0.0 0.000 5.230 5.230 8 0 yes 2.184 42 43
1 16 GLU QB 15 no 87.0 75.7 1.274 1.681 0.408 13 0 yes 1.106 3 11
1 17 ILE QG 24 no 78.3 90.7 2.008 2.214 0.206 10 0 yes 1.026 1 7
1 20 HIS QB 31 no 95.7 0.0 0.000 1.961 1.961 8 0 yes 2.292 14 32
1 21 ASN QB 20 no 100.0 56.5 1.231 2.179 0.949 12 2 yes 2.385 6 15
1 21 ASN QD 37 no 56.5 2.9 0.061 2.132 2.071 7 2 yes 2.009 18 22
1 22 HIS QB 43 no 91.3 85.7 1.245 1.454 0.208 6 0 no 0.826 0 6
1 24 LYS QB 57 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.143 0 0
1 25 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 TRP QB 56 no 100.0 94.5 4.045 4.281 0.236 4 0 yes 1.078 1 8
1 28 LEU QB 55 no 100.0 0.0 0.000 0.061 0.061 4 0 no 0.431 0 0
1 28 LEU QD 7 no 100.0 0.0 0.000 2.610 2.610 20 0 yes 2.228 17 33
1 29 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QB 19 no 100.0 73.1 1.954 2.675 0.720 12 2 yes 1.766 6 16
1 30 LEU QD 10 no 91.3 0.0 0.000 0.742 0.742 16 2 yes 1.364 3 21
1 34 VAL QG 1 no 100.0 94.5 39.085 41.379 2.293 38 1 yes 1.202 8 72
1 35 TYR QB 34 no 100.0 94.9 6.172 6.507 0.334 7 0 no 0.882 0 9
1 36 ASP QB 14 no 100.0 97.9 2.164 2.211 0.046 13 0 no 0.519 0 1
1 37 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 PHE QB 30 no 100.0 47.4 1.351 2.852 1.502 8 0 yes 1.283 11 47
1 40 PHE QD 29 no 95.7 65.3 9.302 14.242 4.940 8 0 yes 2.347 45 69
1 41 LEU QB 11 no 100.0 87.3 3.247 3.718 0.471 16 8 yes 1.264 1 10
1 41 LEU QD 4 no 100.0 92.6 12.168 13.134 0.965 24 6 yes 1.184 1 28
1 42 GLU QB 36 no 100.0 82.1 1.878 2.287 0.409 7 2 no 0.650 0 2
1 43 GLU QB 42 no 91.3 0.0 0.000 0.079 0.079 6 0 no 0.600 0 1
1 47 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 GLU QB 6 no 100.0 55.0 5.219 9.492 4.273 22 8 yes 2.017 36 78
1 49 GLU QB 41 no 100.0 0.0 0.000 0.019 0.019 6 0 no 0.420 0 0
1 50 VAL QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLU QB 23 no 100.0 91.1 9.205 10.100 0.895 11 2 yes 1.244 5 22
1 53 GLU QG 17 no 100.0 80.5 3.783 4.700 0.917 13 5 no 0.671 0 2
1 54 GLN QB 21 no 100.0 79.0 3.578 4.528 0.950 12 4 yes 1.116 1 6
1 54 GLN QE 2 no 95.7 23.4 7.612 32.495 24.883 25 16 yes 5.046 81 168
1 54 GLN QG 12 no 100.0 84.1 11.248 13.374 2.126 15 3 yes 1.473 7 76
1 56 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ASP QB 52 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.267 0 0
1 61 GLU QB 35 no 100.0 36.7 2.225 6.062 3.837 7 2 yes 2.518 17 27
1 61 GLU QG 40 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.174 0 0
1 62 ASN QB 8 no 100.0 60.7 3.958 6.524 2.566 17 4 yes 1.879 7 50
1 62 ASN QD 9 yes 78.3 19.1 7.985 41.737 33.752 17 8 yes 3.896 139 171
1 63 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLU QB 51 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.428 0 0
1 64 GLU QG 50 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.181 0 0
1 65 ASP QB 33 no 100.0 64.1 0.488 0.762 0.273 7 0 yes 0.576 0 18
1 69 SER QB 49 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.152 0 0
1 71 ASP QB 48 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.205 0 0
1 73 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 74 GLU QB 26 no 52.2 40.8 0.362 0.886 0.525 9 0 yes 1.973 6 14
1 74 GLU QG 28 no 91.3 0.0 0.000 1.302 1.302 8 0 yes 1.716 7 32
1 75 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 77 LYS QB 25 no 100.0 94.2 3.979 4.225 0.246 9 0 no 0.816 0 7
1 82 GLY QA 3 no 100.0 93.1 5.582 5.996 0.414 24 3 yes 1.551 2 9
1 83 GLU QB 16 no 95.7 41.5 1.393 3.357 1.964 13 1 yes 2.183 11 26
1 85 HIS QB 18 no 78.3 85.3 1.124 1.317 0.193 12 2 no 0.932 0 8
1 86 PRO QD 13 no 8.7 0.0 0.000 0.763 0.763 14 4 yes 1.578 5 17
1 88 ASP QB 38 no 100.0 0.0 0.000 0.028 0.028 6 0 no 0.713 0 1
1 89 ARG QB 65 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.254 0 0
1 92 LEU QB 59 no 100.0 100.0 0.439 0.439 0.000 3 0 no 0.027 0 0
1 92 LEU QD 46 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.169 0 0
1 95 PRO QD 64 no 100.0 0.0 0.000 0.027 0.027 2 0 no 0.296 0 0
1 96 MET QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 ASP QB 61 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.131 0 0
stop_
save_
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