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 |
|
|
577482 |
2mkw   |
19798 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mkw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_Stereo_assign_list.Swap_count 20
_Stereo_assign_list.Swap_percentage 17.7
_Stereo_assign_list.Deassign_count 44
_Stereo_assign_list.Deassign_percentage 38.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 560.822
_Stereo_assign_list.Total_e_high_states 747.392
_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 1 ASN QB 108 no 65.0 21.0 1.924 9.185 7.261 2 1 yes 5.457 17 18
1 1 ASN QD 77 yes 90.0 5.1 4.819 94.207 89.388 4 1 yes 8.925 55 57
1 2 PHE QB 79 no 65.0 6.0 0.963 16.138 15.175 4 2 yes 4.005 28 45
1 3 MET QB 48 no 15.0 100.0 0.007 0.007 0.000 7 0 no 0.000 0 0
1 3 MET QG 74 yes 75.0 21.8 3.254 14.919 11.665 4 0 yes 4.722 34 39
1 4 LEU QD 8 no 100.0 99.9 6.742 6.751 0.009 16 4 no 0.337 0 0
1 6 GLN QB 19 yes 100.0 45.9 2.069 4.513 2.443 11 5 yes 1.549 25 41
1 6 GLN QE 3 yes 100.0 56.5 0.543 0.960 0.417 22 11 no 0.725 0 4
1 6 GLN QG 28 no 30.0 100.0 0.006 0.006 0.000 10 7 no 0.000 0 0
1 7 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 PRO QD 76 no 50.0 100.0 0.112 0.112 0.000 4 1 no 0.000 0 0
1 9 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 VAL QG 38 yes 100.0 100.0 0.364 0.364 0.000 8 1 no 0.000 0 0
1 11 SER QB 11 no 100.0 74.1 3.041 4.103 1.061 13 3 yes 2.152 11 13
1 12 GLU QB 15 no 100.0 53.5 7.359 13.756 6.398 12 9 yes 4.389 20 20
1 12 GLU QG 21 yes 95.0 76.5 1.637 2.140 0.503 11 7 yes 1.263 3 9
1 13 SER QB 47 no 65.0 43.1 5.056 11.738 6.682 7 0 yes 3.729 36 40
1 14 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 14 PRO QD 93 no 80.0 100.0 0.028 0.028 0.000 3 1 no 0.000 0 0
1 14 PRO QG 107 no 70.0 100.0 0.035 0.035 0.000 2 1 no 0.000 0 0
1 15 GLY QA 66 no 80.0 100.0 0.127 0.127 0.000 5 0 no 0.000 0 0
1 16 LYS QB 58 yes 100.0 92.0 1.328 1.444 0.116 6 2 no 0.689 0 3
1 16 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 VAL QG 23 yes 100.0 100.0 0.103 0.103 0.000 10 1 no 0.000 0 0
1 20 ILE QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 CYS QB 36 yes 85.0 47.2 0.439 0.929 0.491 8 0 yes 1.343 2 13
1 24 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 25 SER QB 25 no 60.0 1.8 2.561 140.091 137.530 10 3 yes 7.498 107 111
1 26 SER QB 89 yes 100.0 100.0 0.980 0.980 0.000 3 0 no 0.000 0 0
1 27 GLY QA 61 no 95.0 27.1 11.815 43.567 31.752 6 3 yes 3.495 68 76
1 29 ILE QG 24 no 100.0 27.5 12.405 45.093 32.689 10 2 yes 7.495 56 74
1 32 ASN QB 57 no 100.0 73.6 3.261 4.432 1.170 6 2 yes 1.502 12 20
1 32 ASN QD 9 no 85.0 59.2 0.392 0.663 0.271 14 5 no 0.957 0 8
1 33 TYR QB 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 VAL QG 10 no 100.0 100.0 3.565 3.565 0.000 13 1 no 0.000 0 0
1 36 TRP QB 88 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 37 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 38 GLN QE 33 yes 90.0 0.3 0.119 34.089 33.971 9 2 yes 5.548 40 40
1 39 GLN QE 101 no 75.0 79.9 0.912 1.141 0.229 2 0 yes 1.363 2 4
1 40 ARG QG 100 no 45.0 0.5 0.004 0.884 0.879 2 0 yes 1.319 6 20
1 41 PRO QB 87 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 41 PRO QG 113 no 55.0 17.7 0.326 1.840 1.514 1 1 yes 1.739 11 15
1 42 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 44 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 VAL QG 2 no 100.0 75.6 18.505 24.488 5.983 24 5 yes 2.260 36 44
1 49 ILE QG 22 yes 80.0 6.6 0.641 9.669 9.029 10 1 yes 2.704 53 64
1 50 TYR QB 80 no 95.0 71.6 1.441 2.013 0.572 4 3 yes 1.950 4 6
1 50 TYR QD 98 no 45.0 100.0 0.011 0.011 0.000 2 0 no 0.000 0 0
1 51 GLU QB 60 no 75.0 100.0 0.201 0.201 0.000 6 3 no 0.000 0 0
1 51 GLU QG 95 no 45.0 23.3 0.173 0.745 0.572 3 2 yes 1.366 2 6
1 53 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 53 ASN QD 43 no 5.0 99.9 0.032 0.032 0.000 8 4 no 0.022 0 0
1 54 GLN QB 44 no 20.0 99.9 0.001 0.001 0.000 8 5 no 0.006 0 0
1 54 GLN QE 20 no 100.0 88.1 0.929 1.055 0.126 11 6 no 0.504 0 1
1 54 GLN QG 14 no 100.0 0.0 0.000 0.000 0.000 12 7 no 0.000 0 0
1 55 ARG QB 51 no 95.0 85.3 0.685 0.804 0.118 7 4 no 0.944 0 2
1 55 ARG QD 78 no 50.0 7.5 0.025 0.335 0.310 4 2 no 0.000 0 0
1 55 ARG QG 67 no 100.0 100.0 1.231 1.231 0.000 5 1 no 0.000 0 0
1 56 PRO QB 92 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 56 PRO QD 59 no 95.0 61.4 0.158 0.258 0.100 6 3 yes 1.010 1 2
1 56 PRO QG 70 no 100.0 100.0 1.143 1.143 0.000 5 4 no 0.000 0 0
1 58 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 VAL QG 1 yes 90.0 44.1 2.787 6.322 3.534 29 12 yes 2.685 21 41
1 60 PRO QB 85 no 100.0 100.0 0.056 0.056 0.000 3 0 no 0.639 0 3
1 60 PRO QD 84 yes 100.0 88.7 0.165 0.186 0.021 3 0 no 0.229 0 0
1 61 ASP QB 46 no 45.0 1.4 0.035 2.441 2.406 7 0 yes 2.775 12 20
1 62 ARG QD 111 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 PHE QB 65 no 95.0 91.4 1.259 1.377 0.118 5 0 no 0.650 0 3
1 64 SER QB 54 no 95.0 59.5 3.472 5.840 2.367 6 0 yes 2.230 18 20
1 65 GLY QA 12 no 100.0 95.6 1.905 1.991 0.087 12 0 yes 1.047 1 2
1 66 SER QB 71 no 60.0 74.2 0.697 0.940 0.243 4 0 yes 1.379 2 4
1 67 ILE QG 32 no 80.0 16.9 9.857 58.322 48.465 9 2 yes 5.498 68 76
1 68 ASP QB 45 no 70.0 99.7 0.064 0.064 0.000 7 0 no 0.057 0 0
1 69 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 70 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 71 SER QB 39 yes 100.0 95.9 1.588 1.656 0.068 8 2 no 0.000 0 0
1 72 ASN QB 7 no 95.0 6.4 1.857 28.871 27.015 17 9 yes 4.080 57 61
1 72 ASN QD 4 no 85.0 10.8 3.832 35.351 31.519 20 5 yes 7.014 20 32
1 73 SER QB 16 no 100.0 89.8 2.935 3.270 0.335 11 1 yes 0.833 0 11
1 76 LEU QB 31 no 100.0 98.1 1.419 1.447 0.028 9 0 no 0.430 0 0
1 76 LEU QD 64 no 100.0 71.9 1.681 2.339 0.658 5 0 yes 0.960 0 19
1 79 SER QB 53 no 55.0 5.3 0.184 3.449 3.265 6 0 yes 1.900 29 35
1 80 GLY QA 63 yes 100.0 42.4 15.332 36.186 20.854 5 0 yes 5.728 20 25
1 81 LEU QD 26 no 65.0 85.5 0.086 0.101 0.015 10 4 no 0.235 0 0
1 82 LYS QB 30 no 50.0 0.2 0.012 4.864 4.852 9 0 yes 2.454 36 40
1 82 LYS QG 96 no 50.0 100.0 0.011 0.011 0.000 2 0 no 0.000 0 0
1 84 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 85 ASP QB 37 no 80.0 23.1 1.919 8.296 6.377 8 1 yes 3.575 19 20
1 86 GLU QG 18 no 100.0 80.8 6.355 7.869 1.514 11 2 yes 2.091 13 18
1 88 ASP QB 52 no 100.0 100.0 0.239 0.239 0.000 6 0 no 0.000 0 0
1 89 TYR QB 94 yes 95.0 99.1 0.279 0.281 0.003 3 2 no 0.183 0 0
1 90 TYR QB 62 no 100.0 76.9 1.679 2.183 0.504 5 0 yes 1.122 4 13
1 91 CYS QB 49 no 5.0 100.0 0.001 0.001 0.000 7 1 no 0.000 0 0
1 93 SER QB 13 yes 90.0 42.2 0.408 0.968 0.560 12 4 no 0.510 0 1
1 94 TYR QB 42 no 90.0 76.9 0.842 1.095 0.253 8 3 no 0.957 0 8
1 95 ASP QB 17 no 65.0 32.7 0.865 2.650 1.785 11 2 yes 2.298 18 27
1 97 SER QB 55 no 65.0 32.1 0.250 0.780 0.530 6 1 no 0.542 0 1
1 98 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 98 ASN QD 81 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 99 HIS QB 105 no 5.0 100.0 0.007 0.007 0.000 2 1 no 0.000 0 0
1 100 VAL QG 35 no 100.0 99.6 2.163 2.173 0.010 8 0 no 0.442 0 0
1 101 VAL QG 6 no 100.0 90.5 5.676 6.274 0.598 18 5 yes 1.072 1 7
1 102 PHE QB 91 no 50.0 61.8 0.149 0.241 0.092 3 1 no 0.366 0 0
1 103 GLY QA 50 no 10.0 100.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 104 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 105 GLY QA 41 no 5.0 100.0 0.002 0.002 0.000 8 3 no 0.000 0 0
1 108 LEU QB 29 no 100.0 90.0 5.875 6.526 0.651 9 0 yes 1.112 2 19
1 108 LEU QD 40 no 100.0 93.3 1.960 2.100 0.140 8 3 no 0.718 0 5
1 110 VAL QG 5 yes 100.0 100.0 0.822 0.822 0.000 18 3 no 0.000 0 0
1 111 LEU QB 75 yes 100.0 51.1 3.128 6.123 2.995 4 1 yes 2.550 15 22
1 111 LEU QD 69 no 90.0 85.7 3.239 3.778 0.539 5 2 yes 1.354 4 13
stop_
save_
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