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 |
|
|
486260 |
2rml   |
11011 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rml
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 161
_Stereo_assign_list.Swap_count 34
_Stereo_assign_list.Swap_percentage 21.1
_Stereo_assign_list.Deassign_count 117
_Stereo_assign_list.Deassign_percentage 72.7
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 525.583
_Stereo_assign_list.Total_e_high_states 989.533
_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 158 no 48.0 61.9 0.541 0.874 0.333 3 1 no 0.950 0 4
1 4 GLU QG 130 yes 88.0 27.0 3.695 13.661 9.966 11 5 yes 4.031 25 40
1 5 GLN QB 140 no 92.0 88.1 0.581 0.660 0.079 9 1 no 0.976 0 2
1 5 GLN QE 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLN QG 143 no 64.0 22.7 2.617 11.546 8.930 9 4 yes 3.420 40 47
1 6 LYS QB 148 yes 100.0 95.8 1.147 1.197 0.050 7 0 no 0.440 0 0
1 7 GLU QB 147 no 100.0 98.6 4.128 4.188 0.059 7 0 no 0.526 0 2
1 8 ILE QG 127 no 44.0 35.3 0.438 1.242 0.804 11 2 yes 1.538 8 15
1 10 MET QB 151 no 40.0 69.8 0.252 0.361 0.109 6 1 yes 1.535 1 1
1 10 MET QG 126 no 68.0 55.0 0.344 0.626 0.282 11 2 no 0.298 0 0
1 11 GLN QB 80 no 52.0 48.3 1.843 3.820 1.976 20 9 yes 2.606 25 36
1 11 GLN QE 149 yes 76.0 7.3 0.341 4.649 4.308 7 7 yes 2.118 11 19
1 11 GLN QG 136 yes 84.0 96.3 0.587 0.610 0.023 10 7 no 0.208 0 0
1 12 VAL QG 57 no 100.0 100.0 2.714 2.714 0.000 23 5 no 0.032 0 0
1 13 SER QB 134 no 88.0 0.0 0.000 0.024 0.024 10 2 no 0.353 0 0
1 15 MET QB 121 no 100.0 56.8 9.728 17.118 7.391 13 5 yes 2.610 43 89
1 15 MET QG 89 no 100.0 87.7 9.174 10.465 1.291 18 6 yes 1.876 10 14
1 20 CYS QB 133 no 68.0 92.2 0.305 0.331 0.026 10 2 yes 1.611 3 9
1 23 ARG QB 161 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 ARG QD 135 no 76.0 42.6 0.232 0.545 0.312 10 5 no 0.550 0 2
1 23 ARG QG 154 no 84.0 76.2 1.749 2.297 0.547 5 2 no 0.913 0 2
1 24 ILE QG 146 no 56.0 2.1 0.170 7.928 7.758 8 4 yes 2.716 35 46
1 25 GLU QB 101 no 96.0 100.0 0.885 0.885 0.000 16 2 no 0.000 0 0
1 25 GLU QG 95 no 100.0 99.5 6.473 6.508 0.035 17 3 no 0.087 0 0
1 26 LYS QB 94 no 92.0 68.4 2.077 3.036 0.959 17 3 yes 1.053 1 4
1 26 LYS QE 125 no 68.0 25.6 1.091 4.262 3.171 12 9 yes 1.765 7 39
1 26 LYS QG 129 no 52.0 14.1 0.081 0.574 0.493 11 3 no 0.950 0 17
1 27 GLY QA 74 no 72.0 5.8 0.249 4.297 4.048 21 10 yes 1.789 41 61
1 28 LEU QB 42 no 100.0 52.2 2.933 5.616 2.683 28 14 yes 1.470 15 33
1 28 LEU QD 40 no 48.0 7.5 0.541 7.171 6.629 29 16 yes 2.537 18 38
1 29 LYS QB 119 yes 100.0 87.4 0.518 0.593 0.075 13 2 no 0.950 0 3
1 30 ARG QB 123 no 72.0 41.5 2.028 4.882 2.854 12 2 yes 2.657 12 26
1 30 ARG QG 150 no 52.0 21.3 0.053 0.250 0.197 6 0 no 0.813 0 9
1 31 MET QB 72 no 72.0 47.6 1.262 2.650 1.389 21 8 yes 1.747 13 24
1 31 MET QG 105 no 80.0 48.3 0.892 1.844 0.953 16 9 yes 1.186 2 17
1 32 PRO QD 112 no 52.0 86.8 0.574 0.662 0.087 15 9 no 0.428 0 0
1 32 PRO QG 122 no 64.0 20.7 1.511 7.286 5.775 13 9 yes 2.783 17 36
1 33 GLY QA 110 no 96.0 95.9 0.041 0.043 0.002 15 1 no 0.540 0 2
1 34 VAL QG 12 no 96.0 93.8 2.250 2.400 0.150 36 11 yes 1.540 1 3
1 36 ASP QB 155 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ASN QD 153 yes 84.0 53.3 6.495 12.195 5.700 5 1 yes 2.689 32 35
1 39 VAL QG 59 no 28.0 6.6 0.178 2.685 2.507 23 10 yes 1.721 16 42
1 40 ASN QB 120 no 84.0 34.6 0.841 2.431 1.590 13 3 yes 1.204 1 2
1 40 ASN QD 159 yes 92.0 64.5 0.811 1.256 0.446 2 0 yes 1.245 7 11
1 41 LEU QB 91 no 64.0 19.6 1.209 6.155 4.946 18 7 yes 3.659 38 53
1 41 LEU QD 55 no 68.0 32.2 2.189 6.795 4.606 24 9 yes 3.105 40 73
1 44 GLU QB 156 yes 88.0 84.8 0.120 0.142 0.022 4 1 no 0.438 0 0
1 44 GLU QG 145 no 88.0 43.4 4.166 9.596 5.430 9 8 yes 2.860 31 45
1 47 ASN QB 109 no 96.0 64.4 3.338 5.182 1.843 15 1 yes 2.653 14 24
1 47 ASN QD 142 yes 92.0 47.6 12.959 27.203 14.244 9 3 yes 2.929 57 74
1 48 VAL QG 22 no 60.0 25.7 1.536 5.972 4.436 32 10 yes 3.313 25 38
1 49 ILE QG 132 no 60.0 53.2 0.689 1.295 0.606 10 0 yes 0.976 0 30
1 50 TYR QB 131 no 100.0 84.1 10.232 12.173 1.941 11 6 yes 2.356 6 19
1 51 ASP QB 118 no 56.0 38.9 0.503 1.294 0.790 14 8 no 0.976 0 8
1 52 PRO QD 92 no 68.0 43.1 0.448 1.040 0.592 18 9 yes 1.287 4 16
1 52 PRO QG 116 no 84.0 40.9 4.175 10.196 6.021 14 7 yes 2.308 37 57
1 54 GLU QB 79 no 68.0 11.8 0.469 3.966 3.498 20 9 yes 2.606 23 68
1 54 GLU QG 104 no 96.0 62.9 1.799 2.860 1.061 16 9 yes 1.259 9 18
1 56 GLY QA 60 no 100.0 75.2 10.010 13.314 3.304 22 0 yes 1.481 40 72
1 60 ILE QG 111 no 72.0 28.5 1.964 6.882 4.918 15 2 yes 2.897 32 58
1 61 GLN QE 137 yes 92.0 65.1 0.389 0.597 0.208 10 8 yes 1.158 2 2
1 61 GLN QG 46 yes 80.0 32.7 1.641 5.023 3.382 27 12 yes 2.482 27 44
1 63 LYS QB 86 no 72.0 28.8 1.289 4.473 3.184 19 11 yes 2.174 11 48
1 63 LYS QE 83 no 76.0 37.1 8.163 22.004 13.841 20 16 yes 3.766 54 87
1 63 LYS QG 39 no 88.0 42.5 6.329 14.901 8.572 29 16 yes 3.182 51 113
1 64 ILE QG 64 no 52.0 7.0 1.067 15.168 14.101 22 8 yes 3.085 76 130
1 65 GLU QB 66 no 100.0 72.9 7.507 10.292 2.785 21 3 yes 1.450 1 19
1 65 GLU QG 88 no 100.0 81.9 9.523 11.621 2.098 18 4 yes 1.356 12 50
1 66 LYS QB 52 no 96.0 55.6 3.252 5.848 2.596 25 9 yes 1.627 26 51
1 66 LYS QG 124 no 88.0 41.7 2.503 5.998 3.495 12 3 yes 1.405 6 24
1 67 LEU QB 73 no 100.0 65.0 17.467 26.855 9.388 21 9 yes 3.731 38 61
1 67 LEU QD 11 yes 80.0 29.6 5.652 19.110 13.458 37 17 yes 3.279 88 110
1 68 GLY QA 138 no 60.0 100.0 0.065 0.065 0.000 9 0 no 0.000 0 0
1 69 TYR QB 97 yes 80.0 65.3 4.550 6.966 2.416 17 5 yes 1.697 3 8
1 70 HIS QB 157 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 71 VAL QG 63 no 48.0 73.3 0.685 0.935 0.250 22 6 yes 1.410 2 3
1 72 VAL QG 38 no 52.0 44.4 3.678 8.284 4.606 29 14 yes 3.831 36 54
1 75 LYS QB 71 yes 100.0 98.0 3.111 3.175 0.064 21 8 yes 0.663 0 25
1 75 LYS QG 96 yes 100.0 79.3 6.706 8.460 1.754 17 5 yes 1.299 23 25
1 77 GLU QB 47 no 60.0 20.9 0.112 0.536 0.424 26 8 no 0.093 0 0
1 77 GLU QG 27 no 100.0 32.0 2.428 7.592 5.165 31 11 yes 0.661 0 25
1 78 PHE QB 51 no 68.0 41.7 0.453 1.085 0.632 25 6 yes 1.738 10 23
1 79 ASP QB 41 no 60.0 10.0 0.602 6.047 5.445 28 6 yes 2.669 38 56
1 81 GLU QB 25 no 80.0 48.8 2.566 5.257 2.690 32 16 yes 2.101 5 28
1 82 GLY QA 45 yes 100.0 45.8 4.087 8.931 4.844 27 12 yes 1.767 22 60
1 83 MET QB 48 no 100.0 54.1 6.628 12.242 5.615 26 9 yes 2.544 18 37
1 83 MET QG 16 yes 84.0 17.8 3.018 16.950 13.932 35 12 yes 3.532 101 177
1 85 CYS QB 113 no 20.0 100.0 0.021 0.021 0.000 14 1 no 0.000 0 0
1 88 CYS QB 75 no 60.0 9.6 0.215 2.232 2.017 20 5 yes 0.925 0 20
1 91 ARG QB 37 no 100.0 80.2 2.006 2.501 0.494 29 13 yes 0.668 0 26
1 91 ARG QD 144 no 80.0 46.9 2.456 5.242 2.786 9 5 yes 2.489 28 38
1 91 ARG QG 81 yes 96.0 39.7 4.946 12.471 7.525 20 10 yes 1.976 33 81
1 92 ILE QG 21 no 100.0 45.7 6.033 13.207 7.174 32 10 yes 2.888 53 108
1 93 GLU QB 43 yes 100.0 77.3 6.329 8.183 1.854 27 7 yes 1.555 16 47
1 93 GLU QG 36 no 84.0 40.6 3.637 8.960 5.323 29 11 yes 2.538 51 81
1 94 LYS QB 69 no 80.0 32.4 2.671 8.233 5.562 21 7 yes 2.963 34 43
1 94 LYS QG 82 yes 100.0 35.2 7.279 20.672 13.393 20 11 yes 3.821 69 105
1 96 LEU QB 29 no 88.0 17.8 2.080 11.708 9.628 31 15 yes 2.877 25 26
1 96 LEU QD 8 no 68.0 8.2 0.736 8.967 8.231 39 19 yes 3.112 47 86
1 97 ASN QD 103 no 64.0 10.9 1.410 12.931 11.521 16 8 yes 2.169 22 83
1 98 LYS QB 53 no 72.0 17.3 1.183 6.826 5.644 25 10 yes 2.573 51 69
1 98 LYS QE 115 yes 76.0 23.4 4.456 19.078 14.622 14 6 yes 3.511 98 140
1 98 LYS QG 85 no 76.0 57.9 1.961 3.386 1.425 19 6 yes 1.235 12 40
1 99 ILE QG 33 yes 92.0 37.3 0.368 0.986 0.618 29 10 yes 0.974 0 22
1 101 GLY QA 108 yes 100.0 100.0 0.168 0.168 0.000 15 1 no 0.029 0 0
1 102 VAL QG 1 no 92.0 41.8 0.787 1.885 1.098 50 9 yes 2.148 9 22
1 104 ASN QB 44 no 100.0 85.1 6.981 8.200 1.219 27 12 yes 1.480 15 24
1 104 ASN QD 106 no 100.0 52.0 1.701 3.270 1.569 16 14 yes 1.326 24 25
1 106 PRO QB 114 no 100.0 63.0 1.466 2.329 0.863 14 4 no 0.392 0 0
1 106 PRO QD 99 no 100.0 48.6 0.865 1.781 0.916 17 7 yes 0.960 0 25
1 107 VAL QG 4 yes 100.0 96.5 2.466 2.556 0.090 45 14 no 0.944 0 4
1 108 ASN QB 15 no 100.0 57.3 1.436 2.507 1.071 35 12 no 0.941 0 17
1 108 ASN QD 65 no 100.0 31.2 3.197 10.252 7.055 22 12 yes 2.705 54 78
1 109 PHE QB 93 yes 92.0 26.4 1.210 4.575 3.366 17 2 yes 1.480 2 19
1 111 LEU QB 62 no 100.0 99.8 0.650 0.651 0.001 22 3 no 0.146 0 0
1 111 LEU QD 77 no 8.0 70.2 0.036 0.051 0.015 20 7 no 0.103 0 0
1 112 GLU QB 68 no 100.0 98.9 2.202 2.227 0.025 21 7 no 0.000 0 0
1 112 GLU QG 14 no 84.0 35.6 2.335 6.550 4.215 35 10 yes 1.790 42 78
1 114 VAL QG 2 no 100.0 93.3 6.033 6.467 0.434 48 15 yes 1.377 4 11
1 116 VAL QG 5 no 100.0 66.0 5.819 8.815 2.997 42 17 yes 1.666 28 74
1 117 GLU QB 7 yes 92.0 74.7 2.383 3.188 0.806 40 16 yes 1.488 2 10
1 118 TYR QB 50 no 100.0 84.6 4.145 4.897 0.752 25 3 yes 1.398 8 18
1 119 ASN QB 128 yes 76.0 56.6 0.658 1.162 0.504 11 3 no 0.926 0 5
1 119 ASN QD 87 no 56.0 2.7 0.641 23.715 23.074 19 17 yes 3.584 77 117
1 120 PRO QB 152 no 24.0 100.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 120 PRO QD 98 no 100.0 86.1 4.906 5.700 0.794 17 6 no 0.985 0 12
1 121 LYS QB 56 no 68.0 13.9 2.469 17.782 15.313 24 16 yes 4.771 82 145
1 121 LYS QD 141 no 48.0 1.7 0.049 2.930 2.881 9 3 yes 1.058 2 39
1 121 LYS QG 117 no 76.0 2.7 0.012 0.449 0.437 14 8 no 0.845 0 2
1 122 GLU QB 78 no 72.0 63.4 9.973 15.742 5.770 20 8 yes 3.899 72 96
1 122 GLU QG 102 no 48.0 0.9 0.133 14.594 14.461 16 8 yes 2.950 68 118
1 124 SER QB 84 no 40.0 63.2 0.180 0.285 0.105 19 0 yes 1.037 2 2
1 125 VAL QG 6 yes 100.0 66.8 7.012 10.500 3.488 42 18 yes 1.690 10 38
1 127 ASP QB 61 no 100.0 100.0 0.189 0.189 0.000 22 3 no 0.023 0 0
1 128 LEU QB 23 no 48.0 9.9 0.100 1.010 0.910 32 12 yes 1.007 1 7
1 128 LEU QD 24 no 44.0 13.4 0.393 2.926 2.533 32 15 yes 1.258 6 22
1 129 LYS QB 9 yes 100.0 76.2 9.920 13.025 3.105 38 15 yes 1.586 33 75
1 129 LYS QG 17 yes 84.0 48.7 2.041 4.189 2.148 35 16 yes 1.178 1 8
1 130 GLU QB 58 no 100.0 100.0 5.121 5.121 0.001 23 6 no 0.023 0 0
1 130 GLU QG 70 no 96.0 32.2 0.488 1.516 1.029 21 8 yes 1.130 12 27
1 132 VAL QG 3 no 100.0 96.8 5.443 5.625 0.183 46 14 no 0.797 0 7
1 133 ASP QB 13 no 72.0 44.4 2.010 4.530 2.520 36 15 yes 1.812 30 36
1 134 LYS QB 54 no 100.0 45.2 1.786 3.949 2.163 24 4 yes 1.072 1 8
1 135 LEU QB 35 no 100.0 76.1 10.625 13.965 3.341 29 11 yes 1.456 11 22
1 135 LEU QD 34 no 100.0 78.5 33.683 42.897 9.214 29 11 yes 2.324 23 52
1 136 GLY QA 100 no 60.0 100.0 0.053 0.053 0.000 16 1 no 0.000 0 0
1 137 TYR QB 90 yes 92.0 55.7 1.809 3.250 1.441 18 7 yes 1.247 5 19
1 138 LYS QB 67 no 68.0 31.0 1.414 4.569 3.154 21 7 yes 1.773 24 44
1 138 LYS QD 76 yes 88.0 36.7 4.176 11.366 7.190 20 6 yes 2.388 42 84
1 138 LYS QG 31 no 68.0 12.3 0.994 8.075 7.081 30 13 yes 1.765 33 120
1 139 LEU QB 28 no 100.0 70.0 3.325 4.753 1.428 31 12 yes 1.587 2 18
1 139 LEU QD 30 yes 96.0 98.9 0.505 0.510 0.005 30 8 no 0.071 0 0
1 140 LYS QB 26 no 96.0 68.9 9.753 14.160 4.407 31 11 yes 2.591 35 100
1 140 LYS QG 49 no 84.0 40.9 3.478 8.500 5.022 26 19 yes 2.776 33 55
1 141 LEU QB 32 no 92.0 77.0 0.165 0.215 0.049 29 7 no 0.650 0 1
1 141 LEU QD 10 no 52.0 3.1 0.052 1.663 1.611 38 18 yes 1.760 13 40
1 142 LYS QB 18 no 52.0 3.6 0.032 0.897 0.865 33 10 yes 1.558 9 21
1 143 GLY QA 107 no 92.0 98.1 0.406 0.414 0.008 15 0 no 0.246 0 0
1 145 GLN QB 19 yes 80.0 50.8 2.321 4.566 2.245 33 15 yes 1.903 16 51
1 145 GLN QE 20 no 100.0 75.5 12.674 16.782 4.108 33 20 yes 1.753 43 84
1 146 ASP QB 139 no 92.0 52.9 1.651 3.120 1.470 9 1 yes 2.121 11 20
stop_
save_
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