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 |
|
|
474731 |
2kvm   |
16778 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kvm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 137
_Stereo_assign_list.Swap_count 40
_Stereo_assign_list.Swap_percentage 29.2
_Stereo_assign_list.Deassign_count 134
_Stereo_assign_list.Deassign_percentage 97.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1003.646
_Stereo_assign_list.Total_e_high_states 2291.294
_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 MET QB 113 no 100.0 82.4 8.925 10.833 1.908 5 1 yes 1.176 20 28
1 5 GLU QB 122 yes 85.0 41.2 0.799 1.939 1.140 4 1 yes 0.852 0 38
1 5 GLU QG 104 no 75.0 23.1 2.413 10.453 8.040 6 2 yes 3.196 38 67
1 6 LEU QB 134 no 55.0 36.0 0.281 0.780 0.500 2 1 yes 1.505 8 15
1 6 LEU QD 133 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 7 SER QB 110 no 60.0 4.1 0.080 1.930 1.850 5 0 yes 1.156 8 45
1 9 ILE QG 112 no 80.0 41.7 1.744 4.182 2.438 5 1 yes 2.624 4 28
1 10 GLY QA 103 no 70.0 16.2 0.706 4.370 3.663 6 2 yes 1.235 17 50
1 11 GLU QB 84 no 60.0 15.3 0.848 5.557 4.710 8 3 yes 2.102 40 87
1 11 GLU QG 102 no 100.0 65.6 2.328 3.549 1.220 6 2 yes 1.407 2 21
1 12 GLN QB 96 no 90.0 53.0 3.483 6.577 3.094 7 5 yes 2.412 20 20
1 12 GLN QE 60 no 35.0 6.8 1.522 22.409 20.886 12 7 yes 4.331 61 110
1 12 GLN QG 85 no 80.0 40.1 2.397 5.984 3.587 8 4 yes 2.415 13 75
1 13 VAL QG 67 no 100.0 43.8 6.656 15.203 8.547 11 4 yes 2.617 20 46
1 14 PHE QB 99 yes 90.0 48.7 0.701 1.441 0.740 6 0 yes 1.259 6 14
1 14 PHE QD 132 no 100.0 60.3 1.518 2.517 0.999 2 0 yes 0.994 0 20
1 14 PHE QE 137 yes 80.0 54.4 3.338 6.140 2.802 1 0 yes 1.891 20 20
1 16 VAL QG 9 no 100.0 69.5 15.980 23.005 7.025 27 8 yes 2.295 64 105
1 17 GLU QB 128 no 70.0 47.5 3.343 7.031 3.688 3 0 yes 2.456 27 39
1 18 SER QB 66 no 35.0 2.3 0.158 6.762 6.605 11 4 yes 2.434 43 96
1 19 ILE QG 22 no 90.0 41.1 9.443 22.977 13.534 20 4 yes 3.103 75 117
1 20 ARG QB 14 no 100.0 47.2 7.646 16.210 8.564 25 17 yes 1.461 32 113
1 20 ARG QD 43 no 65.0 7.3 0.706 9.699 8.993 16 11 yes 2.171 63 74
1 20 ARG QG 38 yes 100.0 11.7 1.984 17.011 15.028 18 12 yes 1.754 74 163
1 21 LYS QB 2 no 100.0 29.8 7.346 24.615 17.269 38 19 yes 1.584 141 271
1 21 LYS QD 13 no 100.0 12.5 1.552 12.391 10.840 25 16 yes 1.687 78 150
1 21 LYS QE 63 no 40.0 12.6 1.835 14.577 12.742 12 8 yes 2.651 72 120
1 21 LYS QG 11 yes 90.0 3.8 0.697 18.571 17.873 27 17 yes 2.135 156 239
1 22 LYS QB 28 no 100.0 24.1 2.282 9.452 7.169 19 15 yes 1.056 20 100
1 22 LYS QD 78 yes 100.0 56.0 6.127 10.935 4.808 10 8 yes 1.497 40 60
1 22 LYS QE 19 yes 90.0 2.1 0.242 11.713 11.470 23 18 yes 1.407 43 151
1 22 LYS QG 10 yes 95.0 21.9 3.052 13.966 10.914 27 16 yes 1.510 62 247
1 23 ARG QB 20 no 100.0 51.1 8.671 16.964 8.293 22 9 yes 1.325 36 126
1 23 ARG QD 31 yes 100.0 46.8 6.418 13.709 7.291 18 8 yes 1.748 68 76
1 23 ARG QG 17 yes 95.0 16.2 2.644 16.348 13.704 24 14 yes 2.190 74 176
1 24 VAL QG 5 no 100.0 66.8 24.251 36.318 12.067 31 10 yes 1.834 80 203
1 25 ARG QB 37 no 100.0 11.1 0.774 7.005 6.231 18 11 yes 1.127 27 175
1 25 ARG QD 62 no 85.0 3.6 0.181 5.093 4.912 12 8 yes 1.375 40 40
1 25 ARG QG 46 no 100.0 28.1 2.539 9.024 6.484 15 11 yes 1.483 58 98
1 26 LYS QB 70 no 100.0 37.5 5.089 13.561 8.472 11 6 yes 1.768 48 140
1 26 LYS QD 109 no 100.0 58.7 5.298 9.032 3.733 6 5 yes 1.338 20 24
1 26 LYS QE 119 no 80.0 71.3 7.351 10.306 2.955 5 4 yes 1.455 4 28
1 26 LYS QG 86 no 100.0 72.4 11.507 15.902 4.395 8 5 yes 1.289 39 80
1 27 GLY QA 65 no 100.0 32.8 3.820 11.634 7.814 11 4 yes 1.361 40 80
1 28 LYS QB 24 no 100.0 47.3 11.727 24.808 13.081 20 10 yes 1.713 96 259
1 28 LYS QD 97 no 100.0 72.8 9.642 13.250 3.607 7 6 yes 1.431 20 20
1 28 LYS QE 95 no 35.0 25.9 2.222 8.583 6.361 7 5 yes 2.369 36 68
1 28 LYS QG 50 no 85.0 1.3 0.088 6.861 6.773 14 8 yes 1.505 44 112
1 29 VAL QG 6 no 100.0 73.7 12.963 17.600 4.637 31 18 yes 1.214 2 112
1 30 GLU QB 12 yes 100.0 20.3 3.975 19.546 15.571 26 12 yes 1.964 59 188
1 30 GLU QG 25 no 100.0 15.3 2.640 17.239 14.599 19 7 yes 1.606 88 205
1 31 TYR QB 18 yes 100.0 41.2 8.465 20.531 12.066 23 8 yes 1.574 41 134
1 31 TYR QD 4 no 100.0 88.3 232.120 262.844 30.724 33 20 yes 2.166 286 416
1 31 TYR QE 16 no 100.0 87.1 157.899 181.355 23.456 25 20 yes 2.270 128 223
1 32 LEU QB 3 yes 100.0 52.6 15.252 28.972 13.720 38 21 yes 1.739 87 176
1 32 LEU QD 1 no 100.0 82.6 58.111 70.381 12.269 45 26 yes 2.137 90 219
1 33 VAL QG 45 yes 75.0 25.8 1.025 3.969 2.944 15 8 yes 2.040 12 31
1 34 LYS QB 131 yes 80.0 86.3 0.370 0.429 0.059 2 0 no 0.727 0 1
1 35 TRP QB 44 yes 100.0 16.8 1.327 7.902 6.574 15 2 yes 2.114 41 74
1 36 LYS QB 55 yes 100.0 25.4 1.763 6.930 5.167 13 8 yes 2.146 34 82
1 36 LYS QD 108 no 70.0 31.5 1.719 5.451 3.731 6 5 yes 1.791 10 32
1 36 LYS QE 107 no 75.0 46.3 4.027 8.697 4.670 6 5 yes 2.025 19 36
1 36 LYS QG 77 no 70.0 7.5 0.166 2.211 2.045 10 8 yes 1.533 16 36
1 37 GLY QA 121 no 100.0 89.2 1.841 2.063 0.222 4 0 yes 1.011 1 6
1 38 TRP QB 42 no 100.0 27.4 3.545 12.914 9.370 16 8 yes 1.212 18 120
1 39 PRO QB 52 no 100.0 3.8 1.542 40.171 38.629 14 12 yes 5.422 44 105
1 39 PRO QD 15 yes 100.0 37.4 13.057 34.897 21.841 25 18 yes 3.185 132 276
1 39 PRO QG 29 yes 100.0 37.6 12.965 34.482 21.517 19 16 yes 3.663 105 173
1 41 LYS QB 47 no 95.0 54.2 10.669 19.673 9.004 15 13 yes 3.325 15 79
1 41 LYS QD 71 yes 75.0 10.2 0.586 5.736 5.150 11 9 yes 1.881 36 56
1 41 LYS QE 41 no 75.0 18.2 2.940 16.117 13.177 17 14 yes 1.661 87 159
1 41 LYS QG 56 yes 85.0 48.1 4.512 9.384 4.872 13 10 yes 3.039 8 75
1 42 TYR QB 54 no 100.0 43.4 8.204 18.884 10.679 13 7 yes 2.061 68 144
1 42 TYR QD 83 no 60.0 44.4 21.893 49.254 27.361 9 8 yes 3.476 40 52
1 42 TYR QE 82 no 60.0 35.5 20.991 59.057 38.067 9 7 yes 3.936 88 126
1 43 SER QB 58 yes 100.0 22.6 1.707 7.550 5.842 12 4 yes 1.521 63 100
1 45 TRP QB 30 yes 100.0 42.8 6.657 15.546 8.889 18 4 yes 1.296 61 121
1 46 GLU QB 92 yes 100.0 80.6 3.929 4.876 0.947 7 3 yes 1.425 2 23
1 46 GLU QG 74 yes 100.0 62.5 2.563 4.101 1.538 10 4 yes 1.357 3 23
1 47 PRO QB 61 no 100.0 50.6 1.288 2.545 1.257 12 8 yes 0.971 0 18
1 47 PRO QD 76 no 35.0 13.5 0.097 0.716 0.620 10 8 no 0.440 0 0
1 47 PRO QG 51 yes 100.0 31.0 4.944 15.930 10.986 14 9 yes 2.935 57 96
1 48 GLU QB 34 yes 90.0 33.3 2.684 8.060 5.376 18 9 yes 1.628 39 99
1 48 GLU QG 27 no 85.0 35.4 4.035 11.412 7.377 19 14 yes 2.125 42 148
1 49 GLU QB 118 yes 95.0 70.7 5.254 7.428 2.174 5 3 yes 2.488 3 30
1 49 GLU QG 101 no 85.0 14.0 0.308 2.195 1.887 6 2 yes 1.687 8 31
1 50 HIS QB 89 no 95.0 9.0 0.464 5.157 4.693 7 2 yes 2.538 11 37
1 51 ILE QG 53 yes 100.0 65.6 3.017 4.598 1.581 13 2 yes 1.096 16 43
1 52 LEU QB 57 yes 100.0 27.5 1.198 4.351 3.153 12 4 yes 1.002 1 60
1 52 LEU QD 49 no 100.0 78.0 13.042 16.722 3.680 14 6 yes 1.255 21 119
1 53 ASP QB 73 no 60.0 62.9 2.500 3.973 1.474 10 4 yes 1.264 8 17
1 54 PRO QB 69 no 100.0 54.7 6.806 12.442 5.636 11 6 yes 1.135 18 120
1 54 PRO QD 59 no 100.0 13.1 0.983 7.501 6.517 12 6 yes 1.096 40 160
1 54 PRO QG 94 no 100.0 36.8 1.729 4.703 2.974 7 4 yes 1.203 20 40
1 55 ARG QB 93 no 65.0 39.2 1.140 2.907 1.766 7 4 yes 1.187 28 59
1 55 ARG QD 106 no 55.0 6.9 0.571 8.286 7.715 6 4 yes 3.290 30 42
1 55 ARG QG 81 no 60.0 3.6 0.232 6.512 6.280 9 5 yes 2.838 49 88
1 56 LEU QB 23 no 65.0 8.7 0.423 4.851 4.427 20 5 yes 1.438 37 110
1 56 LEU QD 7 no 100.0 86.5 32.494 37.577 5.082 30 12 yes 1.183 20 176
1 57 VAL QG 8 no 100.0 83.7 67.836 81.018 13.182 29 12 yes 2.139 53 178
1 58 MET QB 39 no 95.0 36.4 5.869 16.107 10.237 17 4 yes 2.691 48 174
1 58 MET QG 48 yes 85.0 13.6 1.115 8.173 7.058 14 6 yes 1.734 38 138
1 60 TYR QB 21 yes 100.0 25.1 3.778 15.060 11.282 21 5 yes 1.716 72 200
1 60 TYR QD 33 no 100.0 93.6 86.085 91.931 5.846 18 9 yes 1.680 39 66
1 60 TYR QE 40 no 100.0 91.1 116.943 128.348 11.405 17 11 yes 1.485 60 112
1 61 GLU QB 91 yes 90.0 60.9 6.648 10.912 4.264 7 3 yes 2.375 24 63
1 61 GLU QG 32 no 55.0 0.3 0.035 12.997 12.962 18 9 yes 2.346 50 124
1 62 GLU QB 90 no 90.0 78.8 7.471 9.476 2.005 7 3 yes 1.700 6 13
1 62 GLU QG 79 no 100.0 10.9 0.852 7.847 6.995 9 2 yes 1.752 58 96
1 63 LYS QB 36 yes 100.0 46.9 6.902 14.714 7.812 18 11 yes 1.380 31 92
1 63 LYS QD 26 no 65.0 1.0 0.108 11.244 11.136 19 11 yes 2.076 90 147
1 63 LYS QE 87 no 40.0 2.0 0.099 4.869 4.770 8 6 yes 2.476 23 34
1 63 LYS QG 35 no 95.0 49.6 10.827 21.830 11.003 18 11 yes 3.021 47 152
1 64 GLU QB 116 no 70.0 39.1 0.896 2.294 1.397 5 2 yes 1.080 20 34
1 64 GLU QG 75 no 85.0 49.7 8.159 16.429 8.270 10 5 yes 2.790 64 125
1 65 GLU QB 111 no 90.0 26.9 1.556 5.776 4.220 5 1 yes 2.099 21 22
1 65 GLU QG 88 yes 80.0 20.8 0.940 4.525 3.585 7 1 yes 2.330 29 48
1 66 ARG QB 115 no 100.0 54.9 3.956 7.211 3.255 5 2 yes 1.633 37 86
1 66 ARG QD 130 no 55.0 3.8 0.065 1.709 1.644 3 2 yes 1.721 11 22
1 66 ARG QG 125 yes 95.0 27.7 0.907 3.270 2.363 4 2 yes 1.526 17 26
1 67 ASP QB 98 no 100.0 21.4 0.496 2.319 1.823 6 0 yes 0.909 0 44
1 68 ARG QB 64 yes 85.0 55.5 12.827 23.115 10.288 11 3 yes 2.973 57 111
1 68 ARG QD 80 no 90.0 25.1 4.218 16.775 12.558 9 4 yes 3.070 65 110
1 68 ARG QG 68 no 75.0 44.2 4.297 9.718 5.421 11 5 yes 2.303 46 101
1 70 SER QB 127 no 65.0 34.8 0.564 1.621 1.057 3 0 yes 1.674 4 27
1 71 GLY QA 120 no 45.0 7.1 0.321 4.527 4.206 4 0 yes 2.245 29 43
1 72 TYR QB 114 no 65.0 25.8 1.265 4.899 3.634 5 2 yes 1.735 38 67
1 72 TYR QD 124 no 100.0 76.3 8.772 11.497 2.726 4 2 yes 1.757 14 40
1 72 TYR QE 135 no 100.0 75.9 7.812 10.289 2.477 2 2 yes 0.887 0 32
1 73 ARG QB 72 yes 85.0 14.5 0.377 2.592 2.215 10 4 yes 1.099 8 76
1 73 ARG QD 126 no 40.0 8.4 0.193 2.282 2.090 4 3 yes 1.467 11 16
1 73 ARG QG 105 no 50.0 4.0 0.144 3.619 3.475 6 3 yes 1.825 26 50
1 74 LYS QB 100 yes 100.0 33.5 0.578 1.724 1.146 6 2 yes 0.762 0 26
1 74 LYS QG 123 no 45.0 0.0 0.001 1.522 1.521 4 2 yes 1.265 8 20
2 9 LYS QB 136 no 65.0 78.8 1.659 2.107 0.448 1 0 yes 2.074 12 13
2 9 LYS QG 117 no 50.0 35.6 4.141 11.643 7.502 5 3 yes 2.691 42 55
2 12 ARG QD 129 yes 85.0 52.6 3.946 7.502 3.556 3 2 yes 2.659 16 21
stop_
save_
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