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 |
|
|
624968 |
5xe4   |
36070 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5xe4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 63
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 23.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 18.937
_Stereo_assign_list.Total_e_high_states 273.172
_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 QG 62 no 95.0 90.9 1.517 1.670 0.152 1 0 no 0.715 0 6
1 4 SER QB 32 no 100.0 61.2 0.211 0.345 0.134 4 0 no 0.406 0 0
1 5 ASP QB 61 no 100.0 98.2 2.935 2.987 0.053 1 0 no 0.631 0 2
1 6 LYS QB 47 no 95.0 95.9 1.408 1.468 0.060 2 0 no 0.639 0 2
1 8 VAL QG 15 no 100.0 96.2 5.886 6.118 0.232 8 0 no 0.511 0 1
1 9 LYS QB 60 no 85.0 94.7 0.375 0.396 0.021 1 0 no 0.438 0 0
1 10 TYR QB 31 no 80.0 53.6 0.003 0.006 0.003 4 0 no 0.189 0 0
1 11 TYR QB 14 no 100.0 86.1 3.410 3.962 0.552 8 0 yes 0.696 0 19
1 13 LEU QD 13 no 100.0 97.0 28.908 29.792 0.884 8 0 yes 0.708 0 32
1 16 ILE QG 30 no 100.0 96.3 4.736 4.920 0.184 4 0 no 0.533 0 2
1 22 SER QB 59 no 75.0 91.5 2.123 2.320 0.198 1 0 no 0.777 0 6
1 23 LYS QB 29 no 100.0 79.8 1.976 2.475 0.499 4 0 yes 0.700 0 21
1 23 LYS QD 28 no 95.0 93.2 3.413 3.663 0.250 4 0 yes 0.633 0 11
1 26 TRP QB 7 no 100.0 98.6 6.527 6.623 0.096 13 0 no 0.440 0 0
1 27 VAL QG 23 no 100.0 99.9 14.270 14.288 0.019 5 0 no 0.193 0 0
1 29 LEU QD 20 no 100.0 99.1 22.344 22.557 0.213 6 0 no 0.527 0 1
1 30 HIS QB 19 no 100.0 98.0 2.942 3.001 0.059 6 0 no 0.366 0 0
1 31 HIS QB 27 no 100.0 95.7 0.785 0.821 0.035 4 0 no 0.276 0 0
1 32 LYS QB 26 no 100.0 73.7 0.785 1.065 0.280 4 0 no 0.647 0 11
1 32 LYS QD 46 no 45.0 67.2 0.314 0.467 0.153 2 0 no 0.663 0 6
1 33 VAL QG 4 no 100.0 73.3 4.734 6.457 1.722 14 0 yes 0.838 0 39
1 34 TYR QB 8 no 100.0 92.7 8.069 8.702 0.633 10 0 yes 0.726 0 18
1 35 ASP QB 58 no 100.0 94.9 1.577 1.662 0.085 1 0 no 0.589 0 2
1 36 LEU QD 2 no 100.0 98.3 18.478 18.798 0.320 15 0 no 0.496 0 0
1 38 LYS QE 25 no 100.0 95.0 8.422 8.867 0.446 4 0 no 0.691 0 18
1 40 LEU QB 45 no 100.0 51.8 0.289 0.558 0.269 2 0 yes 0.683 0 10
1 40 LEU QD 6 no 100.0 88.4 5.941 6.721 0.780 13 0 yes 0.646 0 23
1 42 GLU QB 57 no 50.0 20.0 0.025 0.127 0.101 1 0 no 0.719 0 5
1 45 GLY QA 56 no 100.0 100.0 0.185 0.185 0.000 1 0 no 0.000 0 0
1 46 GLY QA 44 no 100.0 94.8 1.080 1.139 0.059 2 0 no 0.530 0 2
1 47 GLU QG 43 no 100.0 100.0 1.599 1.599 0.000 2 0 no 0.000 0 0
1 48 GLU QG 37 no 100.0 93.4 1.420 1.521 0.100 3 0 no 0.625 0 2
1 49 VAL QG 22 no 60.0 34.9 0.409 1.172 0.763 5 0 yes 0.754 0 24
1 50 LEU QD 10 no 100.0 77.8 4.694 6.032 1.338 9 0 yes 0.715 0 42
1 51 ARG QG 55 no 5.0 100.0 0.008 0.008 0.000 1 0 no 0.000 0 0
1 52 GLU QG 63 no 100.0 96.8 1.262 1.304 0.042 1 1 no 0.000 0 0
1 53 GLN QE 11 no 95.0 88.3 4.934 5.586 0.652 9 5 yes 0.715 0 22
1 55 GLY QA 12 no 100.0 51.5 0.734 1.424 0.690 8 0 yes 0.754 0 28
1 56 GLY QA 24 no 100.0 98.5 2.839 2.883 0.044 5 1 no 0.252 0 0
1 61 ASN QD 5 no 100.0 87.3 5.070 5.807 0.737 14 4 no 0.658 0 28
1 62 PHE QB 36 no 100.0 86.3 1.846 2.140 0.294 3 0 no 0.654 0 9
1 64 ASP QB 17 no 100.0 68.5 0.984 1.436 0.452 7 5 no 0.653 0 10
1 65 VAL QG 16 no 100.0 92.3 6.817 7.388 0.571 7 0 no 0.738 0 11
1 67 PHE QB 18 no 100.0 96.4 3.056 3.170 0.114 6 0 no 0.691 0 3
1 74 LEU QB 54 no 90.0 99.9 0.158 0.159 0.000 1 0 no 0.048 0 0
1 75 SER QB 53 no 85.0 100.0 0.199 0.199 0.000 1 0 no 0.000 0 0
1 76 LYS QB 52 no 100.0 95.5 2.586 2.707 0.121 1 0 no 0.574 0 2
1 78 TYR QB 35 no 100.0 99.7 4.667 4.680 0.013 3 0 no 0.422 0 0
1 81 GLY QA 9 no 100.0 88.9 8.618 9.695 1.078 9 0 yes 0.709 0 22
1 82 GLU QB 34 no 100.0 98.2 1.367 1.392 0.025 3 0 no 0.272 0 0
1 83 LEU QB 42 no 100.0 93.1 6.692 7.188 0.496 2 0 yes 0.741 0 20
1 83 LEU QD 3 no 100.0 98.1 22.318 22.739 0.422 14 0 no 0.587 0 5
1 84 HIS QB 41 no 100.0 97.7 0.807 0.826 0.019 2 0 no 0.340 0 0
1 86 ASP QB 51 no 90.0 99.3 0.202 0.203 0.001 1 0 no 0.098 0 0
1 87 ASP QB 1 no 100.0 87.3 7.752 8.881 1.130 18 0 no 0.674 0 22
1 88 ARG QB 50 no 100.0 98.1 1.887 1.924 0.037 1 0 no 0.396 0 0
1 88 ARG QD 49 no 100.0 100.0 1.772 1.772 0.000 1 0 no 0.000 0 0
1 88 ARG QG 48 no 95.0 93.6 0.890 0.951 0.061 1 0 no 0.614 0 2
1 89 SER QB 40 no 100.0 86.4 1.426 1.650 0.224 2 0 no 0.699 0 10
1 91 ILE QG 21 no 100.0 70.5 1.158 1.643 0.485 5 0 no 0.671 0 6
1 93 LYS QE 39 no 100.0 0.0 0.000 0.047 0.047 2 0 no 0.716 0 1
1 94 PRO QG 33 no 100.0 71.4 1.215 1.701 0.486 3 0 yes 0.771 0 18
1 95 SER QB 38 no 100.0 99.7 1.180 1.183 0.003 2 0 no 0.236 0 0
stop_
save_
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