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 |
|
|
472880 |
1qp6   |
4347 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1qp6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 13.5
_Stereo_assign_list.Deassign_count 32
_Stereo_assign_list.Deassign_percentage 43.2
_Stereo_assign_list.Model_count 16
_Stereo_assign_list.Total_e_low_states 103.734
_Stereo_assign_list.Total_e_high_states 217.605
_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 GLU QB 64 no 100.0 47.2 0.524 1.109 0.585 7 0 yes 0.711 0 16
1 6 LEU QD 14 no 56.3 13.5 0.034 0.252 0.218 16 2 no 0.424 0 0
1 7 GLU QB 36 yes 100.0 99.8 0.241 0.242 0.000 11 1 no 0.034 0 0
1 8 LYS QG 63 no 62.5 40.8 0.152 0.372 0.220 7 0 no 0.723 0 7
1 9 LYS QB 34 no 100.0 0.0 0.000 0.242 0.242 12 4 no 0.519 0 3
1 9 LYS QE 52 no 68.8 19.1 0.070 0.366 0.296 9 5 no 0.701 0 2
1 11 LYS QB 68 no 81.3 1.0 0.008 0.769 0.761 6 0 yes 0.919 0 19
1 12 GLU QB 38 yes 93.8 39.2 0.398 1.015 0.617 11 2 no 0.549 0 1
1 13 LEU QB 18 no 100.0 100.0 2.286 2.286 0.001 15 4 no 0.351 0 0
1 13 LEU QD 2 no 100.0 82.1 5.486 6.682 1.196 36 11 yes 0.930 0 24
1 14 TRP QB 28 yes 100.0 95.9 1.288 1.343 0.055 13 0 no 0.246 0 0
1 15 LYS QB 48 no 100.0 68.0 3.020 4.439 1.419 9 0 yes 0.905 0 32
1 15 LYS QD 62 no 100.0 85.9 3.220 3.749 0.529 7 0 yes 0.740 0 18
1 16 GLY QA 70 no 100.0 65.2 0.825 1.265 0.440 6 4 no 0.381 0 0
1 17 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PRO QD 56 no 100.0 47.5 0.398 0.838 0.440 8 4 yes 0.669 0 16
1 17 PRO QG 74 no 100.0 57.2 0.302 0.528 0.226 1 1 no 0.000 0 0
1 18 ARG QD 46 no 100.0 85.5 3.159 3.694 0.534 11 4 yes 0.678 0 18
1 18 ARG QG 40 yes 87.5 45.3 0.426 0.940 0.514 11 3 yes 1.841 1 3
1 19 ARG QB 33 no 100.0 100.0 0.022 0.022 0.000 12 4 no 0.000 0 0
1 19 ARG QG 10 no 100.0 92.6 5.404 5.836 0.432 19 7 yes 0.749 0 16
1 20 GLY QA 50 no 100.0 93.2 10.111 10.844 0.733 9 3 no 0.472 0 0
1 21 GLU QB 54 no 100.0 88.0 1.329 1.511 0.181 8 0 no 0.386 0 0
1 22 ILE QG 30 yes 93.8 92.0 0.712 0.774 0.062 13 2 no 0.900 0 1
1 23 GLU QB 12 no 100.0 55.6 1.461 2.629 1.168 18 5 yes 0.980 0 23
1 23 GLU QG 45 no 100.0 78.5 6.655 8.479 1.823 11 4 yes 0.879 0 46
1 24 GLU QB 67 no 50.0 62.2 0.003 0.004 0.002 6 0 no 0.043 0 0
1 25 LEU QB 16 no 100.0 66.8 2.672 4.003 1.330 15 3 yes 1.012 2 29
1 25 LEU QD 4 no 56.3 4.6 1.244 27.240 25.996 29 3 yes 6.144 19 33
1 26 HIS QB 8 no 75.0 22.0 0.150 0.681 0.531 19 0 yes 0.761 0 14
1 28 LYS QB 22 no 75.0 85.0 0.265 0.312 0.047 14 0 no 0.402 0 0
1 29 PHE QB 26 no 50.0 4.0 0.426 10.607 10.181 14 1 yes 2.739 32 52
1 30 HIS QB 21 no 100.0 87.9 3.192 3.631 0.439 14 0 no 0.551 0 4
1 31 GLU QG 61 no 81.3 74.2 0.341 0.459 0.118 7 0 no 0.810 0 2
1 32 LEU QB 44 no 25.0 8.8 0.013 0.151 0.137 11 4 no 0.557 0 6
1 32 LEU QD 6 no 62.5 30.8 0.153 0.498 0.345 26 4 yes 0.715 0 14
1 33 ILE QG 25 no 100.0 94.9 0.939 0.989 0.050 14 1 no 0.551 0 1
2 4 GLU QB 60 no 100.0 47.2 0.525 1.110 0.586 7 0 yes 0.714 0 16
2 6 LEU QD 13 no 56.3 13.9 0.035 0.252 0.217 16 2 no 0.423 0 0
2 7 GLU QB 35 yes 100.0 99.8 0.241 0.241 0.000 11 1 no 0.035 0 0
2 8 LYS QG 59 no 62.5 40.9 0.152 0.372 0.220 7 0 no 0.721 0 7
2 9 LYS QB 32 no 100.0 0.0 0.000 0.242 0.242 12 4 no 0.519 0 3
2 9 LYS QE 51 no 68.8 19.2 0.070 0.366 0.295 9 5 no 0.700 0 2
2 11 LYS QB 66 no 81.3 1.1 0.008 0.769 0.761 6 0 yes 0.920 0 19
2 12 GLU QB 37 yes 93.8 39.3 0.400 1.017 0.617 11 2 no 0.550 0 1
2 13 LEU QB 17 no 100.0 100.0 2.284 2.284 0.001 15 4 no 0.356 0 0
2 13 LEU QD 1 no 100.0 82.1 5.489 6.684 1.195 36 11 yes 0.930 0 24
2 14 TRP QB 27 yes 100.0 95.9 1.289 1.344 0.055 13 0 no 0.246 0 0
2 15 LYS QB 47 no 100.0 68.0 3.018 4.436 1.418 9 0 yes 0.908 0 32
2 15 LYS QD 58 no 100.0 85.9 3.218 3.747 0.529 7 0 yes 0.742 0 18
2 16 GLY QA 69 no 100.0 65.2 0.825 1.265 0.440 6 4 no 0.380 0 0
2 17 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 17 PRO QD 55 no 100.0 47.6 0.399 0.839 0.440 8 4 yes 0.668 0 16
2 17 PRO QG 73 no 100.0 57.3 0.303 0.529 0.226 1 1 no 0.000 0 0
2 18 ARG QD 43 no 100.0 85.5 3.164 3.699 0.535 11 4 yes 0.681 0 18
2 18 ARG QG 39 yes 87.5 45.3 0.426 0.941 0.515 11 3 yes 1.844 1 3
2 19 ARG QB 31 no 100.0 100.0 0.022 0.022 0.000 12 4 no 0.000 0 0
2 19 ARG QG 9 no 100.0 92.6 5.408 5.840 0.432 19 7 yes 0.752 0 16
2 20 GLY QA 49 no 100.0 93.3 10.106 10.838 0.731 9 3 no 0.473 0 0
2 21 GLU QB 53 no 100.0 87.9 1.328 1.510 0.182 8 0 no 0.385 0 0
2 22 ILE QG 29 yes 93.8 91.8 0.710 0.774 0.063 13 2 no 0.908 0 1
2 23 GLU QB 11 no 100.0 55.6 1.461 2.629 1.168 18 5 yes 0.967 0 22
2 23 GLU QG 42 no 100.0 78.5 6.658 8.479 1.822 11 4 yes 0.879 0 46
2 24 GLU QB 65 no 50.0 62.0 0.003 0.004 0.002 6 0 no 0.043 0 0
2 25 LEU QB 15 no 100.0 66.8 2.675 4.004 1.329 15 3 yes 1.015 2 29
2 25 LEU QD 3 no 56.3 4.6 1.249 27.237 25.988 29 3 yes 6.148 19 33
2 26 HIS QB 7 no 75.0 22.1 0.151 0.682 0.531 19 0 yes 0.761 0 14
2 28 LYS QB 20 no 75.0 85.0 0.264 0.311 0.047 14 0 no 0.401 0 0
2 29 PHE QB 24 no 50.0 4.0 0.425 10.609 10.184 14 1 yes 2.739 32 51
2 30 HIS QB 19 no 100.0 87.9 3.193 3.634 0.441 14 0 no 0.555 0 5
2 31 GLU QG 57 no 81.3 74.1 0.340 0.459 0.119 7 0 no 0.816 0 2
2 32 LEU QB 41 no 25.0 8.8 0.013 0.151 0.138 11 4 no 0.555 0 6
2 32 LEU QD 5 no 62.5 30.7 0.153 0.498 0.345 26 4 yes 0.712 0 14
2 33 ILE QG 23 no 100.0 94.9 0.937 0.987 0.050 14 1 no 0.552 0 1
stop_
save_
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