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 |
|
|
641338 |
6hd2   |
34308 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6hd2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 114
_Stereo_assign_list.Swap_count 19
_Stereo_assign_list.Swap_percentage 16.7
_Stereo_assign_list.Deassign_count 80
_Stereo_assign_list.Deassign_percentage 70.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1586.578
_Stereo_assign_list.Total_e_high_states 1970.514
_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 6 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 7 TYR QB 79 no 70.0 14.9 7.940 53.242 45.301 3 0 yes 16.588 16 16
1 7 TYR QD 108 no 10.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 8 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 GLY QA 90 no 45.0 66.2 0.010 0.015 0.005 2 0 no 0.280 0 0
1 14 GLU QB 89 no 25.0 6.6 0.000 0.002 0.002 2 0 no 0.144 0 0
1 14 GLU QG 106 no 55.0 14.4 0.924 6.395 5.471 1 0 yes 4.129 13 16
1 15 HIS QB 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 TRP QB 61 no 70.0 20.4 1.302 6.378 5.076 4 0 yes 4.024 23 33
1 18 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 LYS QG 78 no 60.0 12.6 0.263 2.078 1.815 3 0 yes 2.285 8 27
1 19 ASP QB 60 no 85.0 29.4 0.111 0.378 0.267 4 0 yes 1.434 1 4
1 24 LYS QG 77 no 70.0 57.1 2.732 4.786 2.055 3 0 yes 2.572 11 22
1 25 GLY QA 37 no 55.0 7.7 1.317 17.048 15.731 8 0 yes 3.668 63 80
1 28 GLN QB 51 no 50.0 0.2 0.036 15.935 15.900 5 0 yes 5.379 28 32
1 31 VAL QG 16 no 85.0 6.4 4.367 68.172 63.805 16 1 yes 6.273 151 194
1 32 ASP QB 63 no 75.0 26.6 6.174 23.182 17.008 4 2 yes 7.857 13 13
1 36 HIS QB 53 no 70.0 18.2 7.772 42.819 35.047 5 2 yes 9.040 20 20
1 40 TYR QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 43 SER QB 113 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 47 LEU QD 103 no 35.0 88.5 0.219 0.248 0.028 1 0 no 0.627 0 1
1 49 VAL QG 32 no 80.0 0.0 0.000 13.475 13.475 10 0 yes 2.961 66 103
1 51 TYR QB 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 ASP QB 41 no 65.0 38.8 1.736 4.475 2.739 7 2 yes 3.555 8 11
1 53 GLN QE 22 yes 100.0 61.5 11.000 17.880 6.880 13 5 yes 3.951 37 77
1 57 LEU QB 50 no 100.0 61.8 5.835 9.440 3.605 5 0 yes 1.889 40 46
1 57 LEU QD 26 yes 100.0 1.7 0.216 12.764 12.548 12 0 yes 2.410 67 127
1 59 ILE QG 59 yes 100.0 77.4 2.878 3.720 0.841 4 0 yes 0.917 0 22
1 60 LEU QD 15 yes 100.0 48.6 13.217 27.168 13.951 16 0 yes 2.992 105 148
1 61 ASN QB 75 no 15.0 23.0 0.004 0.017 0.013 3 0 no 0.368 0 0
1 61 ASN QD 2 no 85.0 36.5 13.163 36.018 22.855 39 1 yes 3.338 99 209
1 62 ASN QB 58 no 35.0 3.8 0.196 5.098 4.902 4 0 yes 2.567 31 33
1 63 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 64 HIS QB 87 no 40.0 3.9 0.002 0.052 0.050 2 0 no 0.554 0 1
1 67 ASN QD 11 no 100.0 34.1 10.025 29.427 19.401 19 0 yes 3.597 93 152
1 69 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 PHE QB 86 no 80.0 0.3 0.044 13.489 13.445 2 0 yes 4.187 20 20
1 73 SER QB 74 no 55.0 0.3 0.028 11.022 10.994 3 0 yes 4.401 20 20
1 74 GLN QE 21 no 95.0 42.6 12.530 29.402 16.872 13 5 yes 5.523 52 67
1 78 VAL QG 100 no 75.0 33.7 8.862 26.277 17.414 1 0 yes 5.374 20 20
1 80 LYS QB 57 no 85.0 83.1 0.392 0.472 0.080 4 0 no 0.638 0 2
1 81 GLY QA 73 no 55.0 17.8 0.097 0.546 0.449 3 0 yes 1.613 3 8
1 82 GLY QA 72 no 95.0 75.1 0.029 0.038 0.010 3 0 no 0.443 0 0
1 84 LEU QD 18 no 50.0 1.0 1.791 173.629 171.838 14 0 yes 9.535 168 196
1 86 GLY QA 40 yes 90.0 33.7 3.146 9.322 6.176 7 1 yes 4.032 28 46
1 88 TYR QB 92 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 89 ARG QD 52 yes 80.0 11.8 0.757 6.422 5.665 5 2 yes 4.566 23 27
1 91 ILE QG 99 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 95 PHE QB 85 no 60.0 2.1 0.024 1.135 1.111 2 0 yes 1.583 11 12
1 98 GLY QA 71 yes 75.0 24.4 3.142 12.891 9.749 3 0 yes 4.548 20 20
1 102 GLY QA 70 yes 100.0 28.1 0.700 2.492 1.792 3 0 yes 2.999 11 14
1 103 GLN QE 6 no 70.0 16.2 13.634 84.287 70.653 21 2 yes 6.512 136 175
1 104 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 106 GLU QB 69 no 90.0 48.7 2.702 5.546 2.844 3 0 yes 4.950 11 12
1 109 VAL QG 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 111 LYS QB 111 yes 80.0 13.2 4.623 35.040 30.417 1 1 yes 5.882 20 20
1 111 LYS QE 110 no 70.0 5.1 1.773 35.040 33.267 1 1 yes 6.879 20 20
1 112 LYS QE 97 no 60.0 15.2 1.414 9.290 7.877 1 0 yes 4.175 17 18
1 114 TYR QB 81 yes 100.0 21.7 4.639 21.347 16.708 3 1 yes 3.864 20 20
1 117 GLU QB 36 no 95.0 50.2 10.019 19.957 9.938 8 0 yes 3.184 60 96
1 118 LEU QB 68 no 60.0 7.7 0.055 0.718 0.663 3 0 yes 0.994 0 22
1 118 LEU QD 25 yes 95.0 39.5 5.549 14.041 8.492 12 0 yes 2.775 72 107
1 119 HIS QB 84 no 90.0 99.2 1.538 1.551 0.013 2 0 no 0.350 0 0
1 120 LEU QD 35 no 80.0 3.5 0.270 7.808 7.539 8 0 yes 2.953 32 94
1 121 VAL QG 10 no 100.0 2.5 0.887 34.852 33.965 19 0 yes 3.881 147 238
1 123 TRP QB 46 no 20.0 16.5 0.188 1.141 0.953 6 2 yes 2.630 5 8
1 124 ASN QD 9 yes 85.0 13.4 7.021 52.369 45.348 20 3 yes 7.247 82 136
1 127 TYR QB 38 no 90.0 62.2 3.986 6.413 2.426 8 1 yes 2.022 15 29
1 128 GLY QA 49 no 100.0 52.1 0.656 1.260 0.604 5 0 yes 1.070 1 17
1 131 GLY QA 109 no 95.0 56.2 0.001 0.002 0.001 1 1 no 0.000 0 0
1 135 GLN QE 30 no 95.0 43.8 4.729 10.804 6.076 11 1 yes 2.604 42 71
1 136 GLN QB 80 yes 100.0 84.4 0.414 0.491 0.077 3 1 no 0.524 0 2
1 136 GLN QE 20 no 95.0 50.1 8.294 16.548 8.253 13 3 yes 3.971 48 71
1 138 ASP QB 62 no 95.0 70.9 0.097 0.137 0.040 4 1 no 0.119 0 0
1 139 GLY QA 28 no 90.0 59.1 2.638 4.461 1.823 12 2 yes 1.814 4 26
1 143 LEU QD 31 no 95.0 12.7 1.510 11.891 10.381 10 0 yes 4.002 49 64
1 147 LEU QD 12 no 95.0 64.7 17.705 27.357 9.652 18 0 yes 2.586 57 90
1 148 LYS QG 44 yes 100.0 32.3 3.599 11.126 7.527 6 0 yes 2.566 49 81
1 150 GLY QA 48 yes 95.0 17.3 0.598 3.455 2.857 5 0 yes 2.031 26 36
1 156 LEU QB 45 yes 100.0 81.9 3.541 4.321 0.780 6 2 yes 1.391 3 38
1 156 LEU QD 13 no 100.0 17.5 8.305 47.568 39.263 18 4 yes 4.664 151 201
1 157 GLN QE 7 no 100.0 50.3 19.535 38.834 19.299 21 5 yes 4.002 100 163
1 163 LEU QD 14 no 85.0 19.0 3.106 16.359 13.253 16 0 yes 2.975 68 146
1 169 LYS QB 67 no 20.0 18.2 0.000 0.001 0.001 3 0 no 0.106 0 0
1 170 GLY QA 43 no 100.0 46.8 1.804 3.857 2.053 6 0 yes 1.237 21 40
1 177 ASN QD 29 no 80.0 16.4 0.628 3.826 3.198 11 1 yes 2.936 17 33
1 182 GLY QA 66 yes 95.0 19.5 6.013 30.832 24.819 3 0 yes 6.443 20 20
1 183 LEU QB 65 no 100.0 87.0 4.421 5.080 0.659 3 0 yes 1.058 2 20
1 186 GLU QG 96 no 5.0 58.9 0.055 0.093 0.038 1 0 no 0.874 0 1
1 188 LEU QD 24 no 60.0 0.2 0.039 17.555 17.516 12 0 yes 3.727 90 113
1 190 TYR QB 95 no 90.0 99.6 0.770 0.772 0.003 1 0 no 0.172 0 0
1 195 GLY QA 42 no 90.0 38.9 13.365 34.396 21.031 6 0 yes 7.811 37 54
1 202 LEU QD 8 no 70.0 2.4 2.397 99.018 96.621 20 1 yes 8.478 199 238
1 203 LEU QD 34 no 75.0 2.7 0.594 21.987 21.392 8 0 yes 4.762 68 93
1 206 VAL QG 5 no 60.0 1.2 0.490 42.630 42.140 24 0 yes 5.883 155 233
1 210 VAL QG 94 no 5.0 100.0 0.122 0.122 0.000 1 0 no 0.000 0 0
1 211 LEU QD 93 no 45.0 1.3 0.027 2.089 2.062 1 0 yes 2.920 9 9
1 221 GLN QE 1 no 100.0 60.2 18.970 31.522 12.552 42 10 yes 2.811 70 188
1 223 LEU QD 33 no 100.0 57.2 7.145 12.501 5.357 8 0 yes 1.739 42 90
1 227 LYS QG 47 no 55.0 3.2 0.100 3.128 3.028 5 0 yes 2.018 20 28
1 229 ASN QD 3 no 100.0 23.2 11.917 51.284 39.367 38 3 yes 6.814 168 287
1 231 ASN QD 4 no 95.0 34.3 7.386 21.549 14.163 32 2 yes 5.335 57 117
1 232 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 233 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 234 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 240 MET QG 55 yes 80.0 19.7 2.211 11.225 9.014 4 0 yes 4.492 45 52
1 241 VAL QG 23 no 60.0 0.3 0.114 36.819 36.705 12 0 yes 5.486 102 128
1 243 ASN QB 54 no 90.0 80.2 2.725 3.398 0.673 4 0 yes 1.698 5 13
1 243 ASN QD 39 yes 95.0 12.0 4.430 36.856 32.425 7 0 yes 7.412 64 73
1 250 LEU QD 17 no 60.0 1.9 1.406 72.457 71.052 14 0 yes 9.641 118 153
1 252 ASN QD 19 no 85.0 12.8 22.466 175.729 153.263 13 2 yes 12.604 97 119
1 254 GLN QE 27 no 85.0 45.3 18.328 40.416 22.088 12 1 yes 5.895 60 91
1 259 PHE QB 64 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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