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 |
|
|
575444 |
2mem   |
19526 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mem
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 159
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 2.5
_Stereo_assign_list.Deassign_count 44
_Stereo_assign_list.Deassign_percentage 27.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 102.026
_Stereo_assign_list.Total_e_high_states 745.839
_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 5 MET QG 46 no 80.0 62.9 1.301 2.067 0.766 15 2 yes 1.036 2 28
1 8 VAL QG 52 no 5.0 0.0 0.000 1.084 1.084 14 0 yes 0.849 0 38
1 9 CYS QB 95 no 100.0 0.0 0.000 0.075 0.075 10 0 no 0.349 0 0
1 10 VAL QG 23 no 25.0 0.0 0.000 7.736 7.736 20 6 no 0.578 0 6
1 11 TYR QB 79 no 100.0 91.2 7.514 8.243 0.728 12 0 yes 0.838 0 25
1 11 TYR QD 117 no 70.0 53.2 6.921 13.013 6.092 7 2 yes 3.418 46 57
1 11 TYR QE 152 yes 75.0 93.8 1.892 2.018 0.126 3 2 no 0.435 0 0
1 12 VAL QG 39 no 70.0 0.0 0.000 0.977 0.977 16 2 yes 0.835 0 34
1 13 ASN QB 66 no 100.0 99.9 3.053 3.057 0.004 13 1 no 0.137 0 0
1 14 LYS QB 54 no 100.0 76.3 1.453 1.903 0.450 14 3 no 0.399 0 0
1 14 LYS QD 125 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.224 0 0
1 14 LYS QE 98 no 100.0 0.0 0.000 0.151 0.151 10 4 no 0.495 0 0
1 14 LYS QG 32 no 100.0 90.4 3.576 3.957 0.381 17 3 no 0.754 0 7
1 15 HIS QB 136 no 100.0 96.3 0.451 0.469 0.017 5 0 no 0.226 0 0
1 16 GLY QA 17 no 100.0 92.1 3.580 3.884 0.305 21 1 no 0.945 0 8
1 17 ASN QB 78 no 100.0 0.0 0.000 0.564 0.564 12 0 yes 0.890 0 13
1 18 PHE QB 20 no 100.0 93.3 4.501 4.825 0.325 20 5 no 0.624 0 4
1 18 PHE QD 150 yes 75.0 75.6 3.197 4.228 1.032 3 0 yes 2.287 5 8
1 18 PHE QE 157 yes 75.0 66.7 3.304 4.952 1.648 2 0 yes 2.463 7 23
1 20 PRO QB 135 no 100.0 90.9 2.275 2.502 0.227 5 0 no 0.537 0 3
1 20 PRO QD 22 no 100.0 83.7 3.495 4.177 0.682 20 6 no 0.616 0 14
1 20 PRO QG 116 no 100.0 67.5 0.618 0.916 0.298 7 1 yes 1.021 1 7
1 21 HIS QB 146 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LEU QB 18 no 100.0 97.2 8.033 8.267 0.234 21 8 no 0.494 0 0
1 22 LEU QD 1 no 100.0 97.8 27.410 28.018 0.609 42 12 yes 0.890 0 24
1 23 ASP QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PRO QB 102 no 100.0 97.2 5.867 6.033 0.166 9 2 no 0.558 0 3
1 24 PRO QD 60 no 75.0 50.4 0.207 0.411 0.204 14 4 no 0.861 0 5
1 24 PRO QG 90 no 100.0 99.1 12.341 12.448 0.107 11 4 no 0.446 0 0
1 25 LYS QB 47 no 100.0 95.3 5.670 5.949 0.279 15 4 no 0.446 0 0
1 25 LYS QG 59 no 100.0 85.3 2.891 3.390 0.499 14 4 no 0.577 0 8
1 26 ARG QB 67 no 100.0 93.3 0.278 0.298 0.020 13 2 no 0.280 0 0
1 26 ARG QD 6 no 100.0 79.8 10.145 12.710 2.565 26 6 yes 1.453 11 58
1 27 ILE QG 16 no 100.0 94.9 7.616 8.025 0.409 22 6 no 0.577 0 2
1 28 GLN QB 94 no 100.0 99.3 3.270 3.295 0.024 10 0 no 0.261 0 0
1 28 GLN QG 14 no 100.0 92.6 14.959 16.157 1.198 23 5 yes 0.692 0 38
1 29 GLN QB 87 no 100.0 95.9 5.744 5.988 0.243 11 0 no 0.681 0 5
1 29 GLN QG 44 no 100.0 94.0 8.260 8.786 0.527 15 0 yes 0.594 0 17
1 30 LEU QB 63 no 90.0 88.3 8.026 9.085 1.060 14 8 yes 0.829 0 30
1 30 LEU QD 3 no 100.0 86.0 9.453 10.994 1.541 27 8 yes 1.265 13 25
1 31 PRO QB 124 no 95.0 96.6 3.080 3.188 0.109 6 0 no 0.548 0 1
1 31 PRO QD 74 no 100.0 87.7 3.923 4.471 0.548 13 6 no 0.712 0 5
1 31 PRO QG 108 no 100.0 82.2 2.814 3.422 0.608 8 1 yes 1.383 3 10
1 32 ASP QB 134 no 100.0 93.8 0.187 0.199 0.012 5 0 no 0.337 0 0
1 33 HIS QB 107 no 100.0 100.0 0.865 0.865 0.000 8 0 no 0.000 0 0
1 34 PHE QB 13 no 100.0 78.1 3.641 4.659 1.019 24 6 yes 0.822 0 32
1 34 PHE QD 58 yes 100.0 99.4 51.940 52.255 0.315 14 4 no 0.578 0 8
1 35 GLY QA 4 no 100.0 93.4 2.197 2.353 0.156 27 11 no 0.658 0 3
1 36 PRO QB 70 no 100.0 92.3 1.671 1.811 0.140 13 3 no 0.637 0 2
1 36 PRO QG 151 no 100.0 89.5 1.923 2.149 0.227 3 1 no 0.565 0 3
1 37 GLY QA 15 no 100.0 85.9 4.968 5.783 0.815 23 13 yes 0.977 0 21
1 38 PRO QB 38 no 100.0 97.3 2.502 2.570 0.068 16 2 no 0.467 0 0
1 38 PRO QD 61 no 100.0 93.6 2.135 2.281 0.146 14 6 no 0.433 0 0
1 38 PRO QG 85 no 100.0 89.9 7.133 7.936 0.803 12 4 yes 0.775 0 31
1 39 VAL QG 84 no 100.0 0.0 0.000 0.669 0.669 12 4 yes 0.776 0 26
1 41 VAL QG 57 no 100.0 0.0 0.000 0.306 0.306 14 4 yes 0.683 0 14
1 42 VAL QG 12 no 90.0 0.0 0.000 0.142 0.142 24 6 no 0.496 0 0
1 43 LEU QB 33 no 100.0 94.9 8.766 9.241 0.474 17 4 yes 0.661 0 22
1 43 LEU QD 21 no 95.0 0.0 0.000 0.323 0.323 20 6 yes 0.738 0 10
1 44 ARG QB 81 no 100.0 95.7 4.506 4.709 0.204 12 2 no 0.443 0 0
1 44 ARG QD 131 no 0.0 0.0 0.000 0.048 0.048 6 2 no 0.439 0 0
1 44 ARG QG 37 no 100.0 96.4 1.440 1.494 0.054 16 2 no 0.509 0 1
1 45 ARG QD 106 no 100.0 0.0 0.000 0.499 0.499 8 0 no 0.798 0 15
1 46 ILE QG 31 no 100.0 31.9 4.152 13.036 8.884 17 2 no 0.228 0 0
1 47 VAL QG 41 no 90.0 0.0 0.000 0.576 0.576 16 4 no 0.430 0 0
1 48 GLN QB 45 no 100.0 99.2 4.305 4.340 0.035 15 1 no 0.309 0 0
1 48 GLN QG 35 no 100.0 80.8 2.203 2.725 0.522 16 0 yes 0.653 0 21
1 50 CYS QB 83 no 100.0 0.0 0.000 0.065 0.065 12 4 no 0.458 0 0
1 51 VAL QG 11 no 95.0 0.0 0.000 0.364 0.364 24 6 no 0.669 0 10
1 52 ASP QB 105 no 100.0 0.0 0.000 0.116 0.116 8 0 no 0.865 0 4
1 53 CYS QB 110 no 100.0 0.0 0.000 0.035 0.035 8 2 no 0.530 0 1
1 55 LEU QB 133 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 55 LEU QD 43 no 100.0 0.0 0.000 0.193 0.193 16 8 no 0.861 0 5
1 56 GLU QB 77 no 100.0 91.4 7.996 8.747 0.751 12 0 yes 0.872 0 14
1 56 GLU QG 51 no 100.0 97.7 5.674 5.806 0.132 14 0 no 0.497 0 0
1 58 LYS QB 49 no 100.0 95.0 1.466 1.543 0.078 15 10 no 0.862 0 2
1 58 LYS QD 73 no 100.0 79.3 7.908 9.976 2.068 13 5 yes 1.017 2 63
1 58 LYS QE 48 no 100.0 91.2 6.251 6.850 0.600 15 9 yes 0.659 0 22
1 58 LYS QG 101 no 100.0 99.3 2.255 2.270 0.015 9 1 no 0.368 0 0
1 60 VAL QG 26 no 90.0 0.0 0.000 3.913 3.913 18 2 yes 2.477 22 25
1 61 PHE QB 36 no 100.0 77.9 1.440 1.848 0.408 16 2 no 0.822 0 11
1 62 GLY QA 89 no 100.0 35.8 1.461 4.087 2.626 11 2 yes 1.947 20 24
1 63 TYR QB 130 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 63 TYR QD 97 no 55.0 15.2 2.713 17.797 15.084 10 4 yes 3.044 56 91
1 63 TYR QE 159 no 45.0 50.5 0.180 0.357 0.177 1 0 no 0.778 0 5
1 64 LEU QB 132 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.077 0 0
1 64 LEU QD 64 no 100.0 0.0 0.000 0.285 0.285 14 10 no 0.580 0 6
1 65 LYS QB 147 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.084 0 0
1 65 LYS QG 109 no 0.0 0.0 0.000 0.080 0.080 8 2 no 0.352 0 0
1 66 PRO QB 50 no 100.0 93.0 4.811 5.170 0.359 14 0 no 0.682 0 5
1 66 PRO QD 25 no 100.0 88.8 6.040 6.805 0.764 19 4 yes 0.960 0 22
1 66 PRO QG 100 no 100.0 89.0 3.110 3.493 0.383 9 0 no 0.829 0 6
1 67 ASP QB 104 no 100.0 0.0 0.000 0.142 0.142 8 0 no 0.627 0 5
1 68 ASN QB 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ARG QB 72 no 100.0 85.6 2.694 3.145 0.451 13 4 no 0.796 0 5
1 69 ARG QD 129 no 0.0 0.0 0.000 0.076 0.076 6 2 no 0.576 0 2
1 69 ARG QG 155 no 100.0 0.0 0.000 0.332 0.332 2 0 yes 0.633 0 16
1 70 GLY QA 92 no 100.0 84.2 2.536 3.010 0.474 11 7 yes 0.806 0 16
1 71 GLY QA 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLU QB 69 no 100.0 98.7 1.982 2.009 0.027 13 3 no 0.363 0 0
1 72 GLU QG 93 no 100.0 0.0 0.000 0.060 0.060 10 0 no 0.435 0 0
1 73 VAL QG 82 no 100.0 0.0 0.000 0.048 0.048 12 4 no 0.765 0 2
1 74 ILE QG 24 no 100.0 97.4 8.477 8.699 0.222 19 4 no 0.633 0 4
1 77 SER QB 144 no 100.0 0.0 0.000 0.494 0.494 4 0 yes 0.772 0 17
1 78 PHE QB 53 no 100.0 95.0 8.023 8.441 0.419 14 2 no 0.590 0 7
1 78 PHE QD 86 no 100.0 99.1 82.420 83.127 0.708 12 7 no 0.556 0 8
1 78 PHE QE 148 no 100.0 99.7 20.661 20.718 0.056 4 3 no 0.556 0 1
1 79 ASP QB 138 no 100.0 96.7 1.215 1.257 0.042 5 1 no 0.629 0 1
1 80 GLY QA 143 no 100.0 0.0 0.000 0.095 0.095 4 0 no 0.520 0 1
1 81 GLU QB 153 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.205 0 0
1 83 HIS QB 142 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.230 0 0
1 84 SER QB 76 no 95.0 0.0 0.000 0.086 0.086 12 0 no 0.514 0 1
1 85 ILE QG 5 no 100.0 93.8 2.403 2.561 0.158 26 2 no 0.638 0 2
1 86 GLN QE 10 no 100.0 85.9 8.655 10.079 1.425 24 6 yes 0.922 0 53
1 86 GLN QG 56 no 100.0 98.1 3.539 3.609 0.069 14 4 no 0.607 0 1
1 87 LEU QB 62 no 100.0 99.3 7.384 7.435 0.051 14 7 no 0.340 0 0
1 87 LEU QD 99 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.076 0 0
1 88 PRO QB 118 no 100.0 90.9 1.504 1.655 0.151 7 4 no 0.590 0 6
1 88 PRO QD 30 no 100.0 93.3 2.669 2.860 0.191 18 8 no 0.500 0 1
1 88 PRO QG 115 no 100.0 92.6 1.892 2.043 0.151 7 1 no 0.668 0 2
1 89 PRO QB 137 no 100.0 96.3 5.483 5.695 0.211 5 1 no 0.175 0 0
1 89 PRO QD 91 no 100.0 97.8 3.132 3.201 0.069 11 5 no 0.420 0 0
1 89 PRO QG 114 no 100.0 98.6 5.614 5.691 0.077 7 1 no 0.202 0 0
1 90 VAL QG 42 no 95.0 0.0 0.000 0.757 0.757 16 6 no 0.817 0 1
1 91 ASN QB 123 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.149 0 0
1 92 SER QB 112 no 10.0 0.0 0.000 0.170 0.170 8 4 no 0.185 0 0
1 95 PHE QB 19 no 100.0 79.6 2.851 3.582 0.731 20 4 yes 1.008 1 16
1 95 PHE QD 68 no 100.0 99.7 31.158 31.261 0.103 13 3 no 0.817 0 1
1 97 LEU QB 128 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 97 LEU QD 2 no 75.0 74.8 4.924 6.582 1.659 27 4 yes 1.411 10 34
1 99 PHE QB 7 no 100.0 85.6 3.682 4.303 0.621 24 3 yes 0.973 0 17
1 100 LEU QB 34 no 100.0 99.3 2.315 2.330 0.015 17 5 no 0.250 0 0
1 100 LEU QD 40 no 100.0 0.0 0.000 0.540 0.540 16 4 yes 1.055 2 13
1 101 GLU QB 75 no 0.0 0.0 0.000 0.083 0.083 12 0 no 0.447 0 0
1 101 GLU QG 122 no 100.0 0.0 0.000 0.736 0.736 6 0 yes 1.070 2 19
1 103 PHE QB 65 no 100.0 94.8 1.260 1.329 0.069 13 1 no 0.409 0 0
1 103 PHE QD 29 no 100.0 97.4 51.175 52.562 1.387 18 6 yes 0.853 0 45
1 104 CYS QB 141 no 100.0 0.0 0.000 0.226 0.226 4 0 no 0.565 0 8
1 105 HIS QB 121 no 100.0 0.0 0.000 0.185 0.185 6 0 no 0.638 0 8
1 107 LEU QB 28 no 100.0 99.0 2.697 2.723 0.027 18 5 no 0.562 0 1
1 107 LEU QD 9 no 95.0 0.0 0.000 0.172 0.172 24 6 no 0.587 0 3
1 108 GLN QB 96 no 100.0 99.9 3.804 3.807 0.003 10 3 no 0.218 0 0
1 108 GLN QG 71 no 100.0 89.8 2.040 2.272 0.232 13 4 no 0.530 0 2
1 109 CYS QB 127 no 100.0 0.0 0.000 0.137 0.137 6 2 no 0.579 0 2
1 110 ASP QB 140 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.106 0 0
1 111 ASN QB 120 no 0.0 0.0 0.000 0.013 0.013 6 0 no 0.158 0 0
1 112 LEU QB 8 no 100.0 97.3 6.308 6.481 0.173 24 4 no 0.452 0 0
1 112 LEU QD 27 no 0.0 0.0 0.000 0.359 0.359 18 4 no 0.765 0 11
1 113 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 113 LEU QD 55 no 0.0 0.0 0.000 0.337 0.337 14 4 yes 0.674 0 12
1 114 SER QB 139 no 100.0 0.0 0.000 0.042 0.042 4 0 no 0.355 0 0
1 115 SER QB 80 no 100.0 0.0 0.000 0.146 0.146 12 2 no 0.754 0 4
1 116 GLN QB 126 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 117 PRO QB 103 no 100.0 35.0 3.407 9.723 6.315 9 4 yes 3.031 20 28
1 117 PRO QD 88 no 100.0 85.6 0.873 1.020 0.147 11 2 no 0.726 0 2
1 117 PRO QG 119 no 100.0 88.4 1.716 1.940 0.225 6 0 no 0.676 0 2
1 118 PHE QB 113 no 100.0 86.0 1.122 1.304 0.183 7 1 no 0.671 0 3
1 118 PHE QD 149 no 100.0 96.7 9.884 10.221 0.338 3 0 yes 1.227 1 9
1 118 PHE QE 158 no 90.0 98.4 1.360 1.382 0.022 2 1 no 0.388 0 0
stop_
save_
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