NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
390048 |
1o1w   |
5347 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1o1w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 169
_Stereo_assign_list.Swap_count 22
_Stereo_assign_list.Swap_percentage 13.0
_Stereo_assign_list.Deassign_count 72
_Stereo_assign_list.Deassign_percentage 42.6
_Stereo_assign_list.Model_count 7
_Stereo_assign_list.Total_e_low_states 610.918
_Stereo_assign_list.Total_e_high_states 843.657
_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 2 ASN QB 97 no 71.4 52.2 2.938 5.627 2.688 6 0 yes 2.013 9 14
1 2 ASN QD 104 yes 100.0 31.1 11.579 37.182 25.603 6 6 yes 5.583 7 9
1 3 GLU QB 94 no 100.0 100.0 0.002 0.002 0.000 7 3 no 0.110 0 0
1 4 LEU QB 54 no 100.0 93.2 1.644 1.765 0.121 14 5 no 0.543 0 1
1 4 LEU QD 117 no 71.4 67.4 1.002 1.485 0.484 4 3 yes 1.514 2 2
1 5 TYR QB 37 no 100.0 69.1 6.474 9.374 2.899 18 8 yes 1.927 8 14
1 6 GLN QB 19 no 71.4 17.3 3.935 22.745 18.810 24 15 yes 3.465 26 34
1 6 GLN QE 71 yes 85.7 40.9 0.377 0.921 0.544 10 6 no 0.600 0 1
1 6 GLN QG 116 no 28.6 1.1 0.018 1.630 1.612 4 3 yes 1.480 5 7
1 7 LEU QD 78 no 14.3 20.1 0.008 0.041 0.033 9 4 no 0.442 0 0
1 9 LYS QB 40 yes 100.0 66.3 4.134 6.234 2.100 18 9 yes 2.025 5 7
1 9 LYS QG 89 no 71.4 100.0 0.026 0.026 0.000 8 6 no 0.000 0 0
1 10 GLU QB 138 no 14.3 56.3 0.000 0.001 0.000 2 1 no 0.048 0 0
1 10 GLU QG 65 no 71.4 13.2 1.002 7.598 6.596 11 5 yes 2.578 8 12
1 11 PRO QB 169 no 14.3 32.4 0.000 0.000 0.000 1 1 no 0.048 0 0
1 11 PRO QD 85 no 71.4 57.1 0.479 0.839 0.360 8 1 no 0.978 0 3
1 11 PRO QG 168 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 12 ILE QG 57 yes 85.7 34.5 2.381 6.894 4.513 13 5 yes 2.942 6 9
1 13 VAL QG 137 no 57.1 100.0 0.005 0.005 0.000 2 1 no 0.000 0 0
1 14 GLY QA 123 no 85.7 42.3 3.903 9.237 5.333 3 0 yes 4.328 7 7
1 16 GLU QB 155 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 GLU QG 101 no 71.4 48.8 0.210 0.430 0.220 6 3 no 0.517 0 3
1 18 PHE QB 20 no 71.4 24.0 0.273 1.138 0.865 23 10 yes 0.917 0 6
1 19 TYR QB 167 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 20 VAL QG 16 no 14.3 64.5 0.430 0.667 0.237 25 9 yes 1.462 2 4
1 22 GLY QA 52 no 100.0 48.2 0.343 0.712 0.369 14 2 yes 0.778 0 5
1 25 ASN QB 27 no 57.1 5.8 0.482 8.377 7.895 21 11 yes 2.608 14 20
1 25 ASN QD 100 no 100.0 84.4 2.637 3.126 0.489 6 3 no 0.994 0 5
1 26 ARG QG 43 no 42.9 39.5 0.403 1.021 0.617 16 5 yes 1.461 1 4
1 27 GLU QB 25 yes 85.7 32.2 2.598 8.079 5.481 22 12 yes 1.951 13 14
1 27 GLU QG 166 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 29 LYS QD 114 no 100.0 15.0 0.002 0.013 0.011 4 2 no 0.300 0 0
1 29 LYS QE 165 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 29 LYS QG 145 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 30 LEU QD 91 no 100.0 69.2 3.951 5.706 1.755 8 7 no 0.850 0 1
1 31 GLY QA 51 no 100.0 17.4 4.505 25.926 21.421 15 7 yes 3.397 21 24
1 32 LYS QB 154 no 100.0 82.6 2.840 3.441 0.600 1 0 yes 0.992 0 6
1 32 LYS QD 164 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 32 LYS QG 103 no 85.7 44.6 0.039 0.088 0.049 6 6 no 0.347 0 0
1 34 GLY QA 122 no 57.1 4.3 0.002 0.042 0.041 3 0 no 0.324 0 0
1 35 TYR QB 53 yes 85.7 22.4 0.306 1.366 1.061 14 5 yes 1.388 2 9
1 36 VAL QG 15 no 85.7 64.1 0.223 0.347 0.125 25 9 no 0.547 0 1
1 38 ASN QB 105 no 100.0 89.9 2.465 2.743 0.278 5 0 no 0.676 0 3
1 38 ASN QD 99 no 100.0 76.7 4.317 5.629 1.312 6 3 yes 1.568 5 7
1 39 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 39 ARG QD 83 no 42.9 29.6 0.154 0.520 0.366 9 8 yes 1.427 1 4
1 40 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 41 ARG QB 74 yes 100.0 100.0 0.113 0.113 0.000 9 3 no 0.000 0 0
1 41 ARG QD 115 no 100.0 87.1 3.524 4.044 0.520 4 3 no 0.369 0 0
1 41 ARG QG 121 no 100.0 100.0 0.007 0.007 0.000 3 0 no 0.000 0 0
1 42 GLN QE 153 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 GLN QG 163 no 71.4 0.1 0.001 1.627 1.626 1 1 yes 1.413 4 7
1 43 LYS QB 113 no 100.0 97.8 0.169 0.173 0.004 4 2 no 0.162 0 0
1 43 LYS QD 162 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 43 LYS QE 144 no 100.0 1.6 0.026 1.627 1.601 2 2 yes 1.460 5 7
1 43 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 44 VAL QG 80 no 71.4 85.0 0.009 0.011 0.002 9 5 no 0.271 0 0
1 45 VAL QG 77 yes 100.0 85.9 1.837 2.138 0.301 9 4 no 0.966 0 3
1 47 LEU QB 17 no 100.0 75.8 4.051 5.342 1.291 24 9 yes 1.113 1 17
1 47 LEU QD 2 no 85.7 48.8 1.895 3.883 1.988 45 27 yes 2.143 3 4
1 49 ASP QB 84 no 100.0 99.3 0.493 0.497 0.004 8 1 no 0.149 0 0
1 52 ASN QB 143 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 52 ASN QD 136 no 85.7 81.9 0.139 0.170 0.031 2 1 no 0.000 0 0
1 53 GLN QB 161 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 53 GLN QE 70 yes 100.0 74.8 3.587 4.797 1.210 10 5 yes 1.446 4 7
1 53 GLN QG 160 no 100.0 78.9 0.000 0.000 0.000 1 1 no 0.000 0 0
1 54 LYS QB 142 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 54 LYS QD 12 no 71.4 39.4 3.230 8.201 4.971 29 15 yes 2.315 21 33
1 54 LYS QG 135 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.120 0 0
1 56 GLU QB 120 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 56 GLU QG 112 no 71.4 16.4 0.410 2.507 2.097 4 1 yes 1.545 7 7
1 57 LEU QB 8 no 85.7 42.2 3.034 7.194 4.159 31 17 yes 2.173 11 18
1 57 LEU QD 13 no 71.4 22.0 0.167 0.755 0.589 29 23 no 0.527 0 1
1 58 GLN QB 107 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 58 GLN QE 58 no 100.0 19.4 3.349 17.242 13.893 13 7 yes 4.375 7 8
1 58 GLN QG 3 no 100.0 34.5 6.197 17.947 11.750 38 20 yes 3.162 10 26
1 60 ILE QG 22 no 100.0 41.4 1.296 3.134 1.837 23 13 yes 1.348 6 8
1 61 TYR QB 26 no 71.4 9.6 0.368 3.837 3.469 22 17 yes 1.833 6 16
1 62 LEU QB 39 no 100.0 66.7 0.502 0.753 0.251 18 9 no 0.684 0 2
1 62 LEU QD 68 no 14.3 95.2 0.320 0.336 0.016 11 10 no 0.145 0 0
1 64 LEU QB 134 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.008 0 0
1 64 LEU QD 4 no 100.0 77.3 9.679 12.514 2.835 37 27 yes 1.361 1 3
1 65 GLN QB 18 no 100.0 49.4 4.271 8.649 4.379 24 15 yes 3.023 6 10
1 65 GLN QE 59 no 85.7 7.1 0.315 4.456 4.141 13 9 yes 3.546 3 5
1 66 ASP QB 64 yes 100.0 86.6 0.152 0.175 0.023 11 1 no 0.196 0 0
1 67 SER QB 92 no 71.4 86.6 0.001 0.002 0.000 7 2 no 0.110 0 0
1 68 GLY QA 73 no 100.0 68.5 0.443 0.646 0.203 9 3 no 0.654 0 1
1 69 LEU QB 21 no 100.0 75.4 3.753 4.977 1.223 23 12 yes 1.234 2 9
1 69 LEU QD 102 no 42.9 4.9 0.004 0.075 0.071 6 6 no 0.468 0 0
1 70 GLU QB 45 no 71.4 25.1 0.244 0.969 0.725 16 8 yes 1.371 1 1
1 70 GLU QG 127 no 57.1 32.2 0.005 0.016 0.011 3 2 no 0.296 0 0
1 71 VAL QG 32 no 100.0 95.9 1.999 2.085 0.086 19 9 no 0.504 0 1
1 72 ASN QB 79 no 100.0 96.3 0.323 0.336 0.013 9 5 no 0.296 0 0
1 72 ASN QD 61 no 85.7 86.3 1.103 1.278 0.176 12 5 no 0.827 0 2
1 73 ILE QG 159 no 14.3 8.5 0.000 0.000 0.000 1 1 no 0.030 0 0
1 74 VAL QG 44 no 71.4 74.8 0.293 0.392 0.099 16 8 no 0.468 0 0
1 77 SER QB 129 no 57.1 8.7 0.016 0.186 0.170 2 0 no 0.649 0 2
1 78 GLN QB 110 no 14.3 4.0 0.000 0.000 0.000 5 5 no 0.207 0 0
1 78 GLN QE 124 no 100.0 61.9 0.796 1.286 0.490 3 1 yes 1.096 2 4
1 78 GLN QG 95 no 42.9 52.2 1.034 1.980 0.946 7 5 yes 1.218 1 5
1 79 TYR QB 56 no 71.4 59.5 0.025 0.042 0.017 13 5 no 0.390 0 0
1 81 LEU QB 76 no 28.6 100.0 0.001 0.001 0.000 9 4 no 0.000 0 0
1 81 LEU QD 141 no 57.1 24.8 0.663 2.671 2.009 2 2 yes 1.678 4 6
1 82 GLY QA 69 no 100.0 99.9 3.168 3.170 0.002 10 1 no 0.063 0 0
1 83 ILE QG 31 yes 85.7 32.4 14.228 43.857 29.629 19 9 yes 5.253 19 26
1 84 ILE QG 126 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 85 GLN QB 133 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 85 GLN QE 86 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 85 GLN QG 50 yes 85.7 77.8 0.522 0.671 0.149 15 7 no 0.781 0 2
1 87 GLN QB 67 no 42.9 38.2 0.427 1.116 0.689 11 10 no 0.538 0 1
1 87 GLN QE 48 no 85.7 60.1 0.981 1.633 0.652 15 6 no 0.781 0 3
1 87 GLN QG 82 no 85.7 74.1 1.165 1.571 0.406 9 8 yes 1.350 1 2
1 88 PRO QD 36 yes 100.0 44.7 2.427 5.430 3.003 18 2 yes 2.028 7 7
1 89 ASP QB 60 no 57.1 0.8 0.293 35.883 35.590 12 4 yes 7.357 7 7
1 90 GLN QB 5 no 100.0 25.4 8.086 31.884 23.799 35 30 yes 4.295 12 22
1 90 GLN QE 62 yes 85.7 24.1 1.427 5.924 4.497 12 8 yes 0.698 0 11
1 90 GLN QG 109 no 14.3 5.0 0.000 0.003 0.003 5 5 no 0.141 0 0
1 91 SER QB 11 no 28.6 0.6 0.822 140.789 139.967 29 8 yes 6.757 80 97
1 92 GLU QB 66 yes 100.0 41.6 2.963 7.125 4.162 11 6 yes 1.561 8 12
1 93 SER QB 55 yes 85.7 54.6 1.091 1.998 0.907 14 6 yes 0.902 0 5
1 94 GLU QB 140 no 57.1 25.8 0.025 0.097 0.072 2 2 no 0.000 0 0
1 95 LEU QB 14 no 100.0 21.8 4.596 21.092 16.496 28 15 yes 3.799 22 40
1 95 LEU QD 24 no 71.4 98.1 0.322 0.328 0.006 23 19 no 0.183 0 0
1 96 VAL QG 7 yes 100.0 36.3 11.962 32.915 20.953 32 16 yes 3.094 35 39
1 97 ASN QB 42 no 100.0 71.2 0.148 0.208 0.060 17 15 no 0.000 0 0
1 97 ASN QD 46 no 71.4 35.3 2.051 5.808 3.757 16 12 yes 1.675 12 24
1 98 GLN QB 63 yes 100.0 52.3 1.965 3.756 1.792 12 9 yes 1.834 6 8
1 98 GLN QE 125 no 57.1 3.7 0.074 1.982 1.908 3 2 yes 1.934 1 1
1 98 GLN QG 30 no 71.4 30.2 2.737 9.058 6.321 20 17 yes 2.642 14 20
1 99 ILE QG 132 yes 100.0 24.5 0.278 1.137 0.858 2 1 yes 1.041 1 7
1 100 ILE QG 10 no 42.9 2.0 0.137 6.743 6.606 30 18 yes 2.305 13 24
1 101 GLU QB 119 no 100.0 11.9 0.007 0.060 0.053 4 4 no 0.000 0 0
1 101 GLU QG 158 no 14.3 16.6 0.000 0.002 0.002 1 1 no 0.108 0 0
1 102 GLN QB 1 no 42.9 0.1 0.017 20.508 20.491 53 38 yes 3.553 25 69
1 102 GLN QE 29 no 71.4 43.6 5.425 12.456 7.031 20 13 yes 2.059 12 21
1 103 LEU QB 81 no 100.0 20.8 3.690 17.755 14.065 9 8 yes 2.921 14 18
1 103 LEU QD 75 yes 85.7 72.1 1.084 1.504 0.420 9 4 no 0.441 0 0
1 104 ILE QG 6 no 85.7 18.2 1.652 9.089 7.437 34 19 yes 1.337 19 46
1 105 LYS QB 90 yes 100.0 17.3 1.869 10.831 8.961 8 7 yes 2.681 8 8
1 105 LYS QD 23 no 42.9 10.3 2.481 23.991 21.510 23 14 yes 5.438 21 29
1 105 LYS QE 131 no 100.0 0.3 0.000 0.006 0.006 2 1 no 0.142 0 0
1 105 LYS QG 33 no 100.0 74.0 3.842 5.195 1.353 19 11 yes 1.605 1 6
1 106 LYS QB 118 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 106 LYS QD 9 no 100.0 58.8 6.416 10.918 4.502 30 18 yes 1.927 9 27
1 106 LYS QE 152 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 106 LYS QG 35 no 71.4 56.1 0.171 0.305 0.134 19 14 no 0.468 0 0
1 107 GLU QB 34 no 71.4 18.3 0.571 3.119 2.548 19 13 yes 1.817 7 13
1 107 GLU QG 38 no 28.6 0.4 0.080 19.126 19.046 18 9 yes 3.740 14 16
1 108 LYS QB 49 no 100.0 60.7 8.411 13.846 5.435 15 7 yes 0.776 0 10
1 108 LYS QD 41 no 100.0 38.6 4.652 12.049 7.396 17 8 yes 2.912 8 8
1 108 LYS QG 151 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 109 VAL QG 93 no 100.0 99.3 3.397 3.420 0.024 7 3 no 0.277 0 0
1 110 TYR QB 88 no 42.9 100.0 0.023 0.023 0.000 8 6 no 0.000 0 0
1 111 LEU QB 72 no 57.1 75.0 0.135 0.181 0.045 9 2 no 0.882 0 1
1 111 LEU QD 28 no 57.1 38.7 0.371 0.958 0.587 20 3 yes 1.372 1 4
1 113 TRP QB 139 no 42.9 86.7 0.116 0.134 0.018 2 2 no 0.104 0 0
1 114 VAL QG 150 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 118 LYS QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 LYS QG 149 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 119 GLY QA 157 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 121 GLY QA 130 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 123 ASN QB 148 no 28.6 5.4 0.187 3.438 3.251 1 0 yes 3.389 4 4
1 133 GLY QA 147 no 14.3 88.7 0.012 0.013 0.001 1 0 no 0.102 0 0
1 135 ARG QB 106 no 85.7 76.7 0.001 0.001 0.000 5 2 no 0.048 0 0
1 135 ARG QG 156 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.048 0 0
1 136 LYS QB 87 no 57.1 9.0 0.007 0.076 0.069 8 5 no 0.518 0 1
1 136 LYS QG 96 no 28.6 16.7 0.012 0.072 0.060 7 6 no 0.288 0 0
1 137 VAL QG 111 yes 85.7 78.7 0.284 0.361 0.077 4 1 no 0.650 0 1
1 138 LEU QD 146 no 100.0 17.8 0.000 0.000 0.000 1 0 no 0.004 0 0
stop_
save_
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