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 |
|
|
402576 |
1wfi   |
10084 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wfi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 172
_Stereo_assign_list.Swap_count 53
_Stereo_assign_list.Swap_percentage 30.8
_Stereo_assign_list.Deassign_count 36
_Stereo_assign_list.Deassign_percentage 20.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 154.536
_Stereo_assign_list.Total_e_high_states 583.004
_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 7 GLY QA 166 no 10.0 87.5 0.000 0.000 0.000 2 0 no 0.024 0 0
1 8 PRO QB 146 no 100.0 96.2 0.038 0.040 0.002 4 0 no 0.387 0 0
1 8 PRO QG 171 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 ASN QB 80 yes 80.0 12.2 0.112 0.917 0.805 9 4 no 0.233 0 0
1 9 ASN QD 158 no 85.0 100.0 0.289 0.289 0.000 3 2 no 0.007 0 0
1 10 TYR QB 52 yes 100.0 66.6 1.348 2.024 0.677 12 8 no 0.059 0 0
1 11 ARG QB 99 no 55.0 34.8 0.032 0.092 0.060 7 0 no 0.378 0 0
1 11 ARG QG 121 no 40.0 6.1 0.005 0.079 0.075 5 0 no 0.692 0 3
1 14 GLN QB 51 no 100.0 100.0 1.449 1.449 0.000 12 6 no 0.071 0 0
1 14 GLN QE 155 no 20.0 98.9 0.015 0.015 0.000 3 0 no 0.059 0 0
1 14 GLN QG 98 no 80.0 100.0 0.229 0.229 0.000 7 0 no 0.025 0 0
1 16 LEU QD 31 no 60.0 50.7 2.578 5.082 2.504 15 1 yes 2.391 12 17
1 18 GLU QB 120 no 85.0 86.3 0.021 0.024 0.003 5 0 no 0.254 0 0
1 18 GLU QG 61 no 85.0 96.6 0.146 0.151 0.005 10 0 no 0.237 0 0
1 19 LEU QB 24 yes 100.0 82.3 1.167 1.418 0.251 19 12 no 0.071 0 0
1 19 LEU QD 4 no 95.0 46.0 3.653 7.937 4.285 34 20 yes 2.161 35 42
1 20 ASP QB 97 no 100.0 99.7 0.049 0.049 0.000 7 0 no 0.311 0 0
1 21 LEU QB 21 yes 100.0 98.9 0.685 0.692 0.008 20 7 no 0.142 0 0
1 21 LEU QD 10 no 50.0 13.3 1.771 13.349 11.578 27 9 yes 2.429 86 126
1 23 VAL QG 9 no 100.0 99.7 7.101 7.120 0.019 28 11 no 0.090 0 0
1 24 PRO QB 129 yes 100.0 95.5 1.563 1.636 0.073 5 3 no 0.082 0 0
1 24 PRO QD 45 no 100.0 99.3 1.529 1.539 0.010 13 5 no 0.013 0 0
1 24 PRO QG 128 no 100.0 97.9 1.002 1.023 0.021 5 3 no 0.000 0 0
1 26 ARG QB 100 yes 95.0 85.8 0.344 0.401 0.057 7 1 yes 1.021 1 1
1 26 ARG QG 109 no 75.0 92.4 0.023 0.025 0.002 6 1 no 0.196 0 0
1 27 VAL QG 16 no 100.0 99.9 8.387 8.393 0.006 24 0 no 0.181 0 0
1 28 SER QB 108 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 29 PHE QB 145 no 60.0 95.3 0.003 0.003 0.000 4 0 no 0.039 0 0
1 30 ARG QD 144 no 95.0 99.7 0.001 0.001 0.000 4 0 no 0.135 0 0
1 30 ARG QG 92 no 50.0 96.4 0.098 0.102 0.004 8 4 no 0.675 0 4
1 31 LEU QB 36 no 100.0 99.5 4.631 4.652 0.021 14 5 no 0.144 0 0
1 31 LEU QD 20 no 80.0 77.3 6.991 9.038 2.048 20 6 yes 2.462 10 16
1 32 LYS QB 27 yes 95.0 88.6 1.987 2.243 0.257 16 4 yes 1.216 2 4
1 32 LYS QD 125 no 30.0 36.1 0.027 0.076 0.048 5 2 no 0.387 0 0
1 32 LYS QG 62 no 85.0 89.7 0.055 0.061 0.006 10 2 no 0.703 0 1
1 33 GLY QA 41 yes 100.0 62.5 1.939 3.101 1.162 13 3 no 0.131 0 0
1 34 LYS QD 123 no 80.0 66.6 0.134 0.202 0.067 5 1 no 0.589 0 1
1 34 LYS QE 143 no 95.0 94.6 0.002 0.002 0.000 4 0 no 0.179 0 0
1 36 VAL QG 11 no 50.0 18.2 1.767 9.708 7.941 26 7 yes 1.983 38 84
1 37 VAL QG 19 yes 75.0 68.5 36.484 53.259 16.775 22 10 yes 2.770 68 80
1 38 VAL QG 1 no 100.0 95.7 39.807 41.604 1.797 36 15 yes 1.077 2 8
1 39 ASP QB 49 yes 95.0 68.3 3.460 5.067 1.607 12 5 no 0.509 0 1
1 40 ILE QG 66 no 10.0 68.2 0.058 0.085 0.027 10 3 no 0.231 0 0
1 41 GLN QB 56 no 85.0 18.4 0.026 0.140 0.114 11 4 no 0.490 0 0
1 41 GLN QE 167 no 45.0 100.0 0.005 0.005 0.000 2 2 no 0.000 0 0
1 41 GLN QG 57 no 90.0 88.7 0.698 0.786 0.089 11 5 no 0.969 0 2
1 42 ARG QB 87 no 100.0 86.3 0.351 0.407 0.056 8 3 no 0.330 0 0
1 42 ARG QD 79 no 85.0 16.5 0.132 0.799 0.667 9 4 no 0.746 0 1
1 42 ARG QG 37 yes 100.0 38.2 1.117 2.928 1.811 14 6 no 0.095 0 0
1 43 ARG QB 83 yes 100.0 100.0 1.653 1.653 0.000 9 5 no 0.000 0 0
1 43 ARG QD 69 yes 100.0 99.8 0.586 0.587 0.001 10 7 no 0.081 0 0
1 43 ARG QG 40 no 100.0 97.9 2.828 2.889 0.061 13 3 no 0.070 0 0
1 44 HIS QB 28 no 90.0 92.4 0.960 1.039 0.079 16 7 no 0.969 0 2
1 45 LEU QB 60 no 100.0 98.7 0.365 0.370 0.005 11 9 no 0.153 0 0
1 45 LEU QD 22 yes 90.0 91.5 16.183 17.683 1.500 19 9 yes 2.192 9 19
1 46 ARG QB 43 no 100.0 99.8 2.770 2.775 0.005 13 4 no 0.118 0 0
1 46 ARG QG 58 yes 100.0 79.1 2.360 2.981 0.622 11 6 no 0.562 0 1
1 47 VAL QG 6 no 100.0 96.8 28.548 29.497 0.949 29 6 no 0.585 0 1
1 49 LEU QB 46 yes 100.0 69.7 0.739 1.060 0.322 13 9 no 0.179 0 0
1 49 LEU QD 8 no 75.0 59.9 13.171 22.006 8.835 28 11 yes 2.466 33 54
1 50 LYS QB 65 yes 80.0 12.0 0.320 2.654 2.335 10 3 no 0.449 0 0
1 50 LYS QD 124 no 100.0 32.6 0.871 2.673 1.802 5 2 no 0.074 0 0
1 50 LYS QE 131 no 80.0 27.5 0.192 0.698 0.506 5 5 no 0.449 0 0
1 50 LYS QG 78 yes 100.0 31.3 0.446 1.427 0.980 9 4 no 0.074 0 0
1 52 GLN QB 33 yes 95.0 78.8 1.972 2.502 0.530 15 11 yes 1.316 1 3
1 52 GLN QE 116 no 75.0 0.3 0.005 1.512 1.507 6 6 no 0.010 0 0
1 52 GLN QG 39 yes 90.0 78.1 5.257 6.731 1.474 14 10 yes 1.572 2 7
1 53 PRO QB 161 no 100.0 100.0 0.004 0.004 0.000 3 3 no 0.174 0 0
1 53 PRO QD 70 yes 100.0 89.6 0.257 0.286 0.030 10 8 no 0.000 0 0
1 53 PRO QG 170 no 100.0 100.0 0.075 0.075 0.000 1 0 no 0.308 0 0
1 54 PRO QB 64 yes 100.0 91.6 0.998 1.090 0.092 10 3 no 0.059 0 0
1 54 PRO QD 160 no 95.0 96.8 0.133 0.138 0.004 3 3 no 0.174 0 0
1 54 PRO QG 127 yes 100.0 78.3 1.237 1.580 0.343 5 3 no 0.130 0 0
1 55 VAL QG 18 yes 75.0 82.5 17.272 20.926 3.654 24 7 yes 2.092 24 48
1 56 VAL QG 7 yes 100.0 98.7 36.432 36.913 0.481 28 10 no 0.473 0 0
1 57 ASP QB 59 yes 80.0 45.4 2.447 5.390 2.943 11 8 yes 1.705 6 14
1 58 GLY QA 55 no 100.0 97.8 0.569 0.582 0.013 11 4 no 0.484 0 0
1 59 GLU QG 42 yes 90.0 71.0 0.854 1.203 0.349 13 4 no 0.059 0 0
1 60 LEU QB 35 yes 100.0 100.0 1.827 1.827 0.000 14 3 no 0.055 0 0
1 60 LEU QD 3 no 80.0 86.4 15.313 17.718 2.405 34 11 yes 1.707 15 37
1 61 TYR QB 86 no 100.0 99.8 0.379 0.380 0.001 8 0 no 0.123 0 0
1 62 ASN QB 47 yes 80.0 92.2 0.440 0.477 0.037 12 3 no 0.347 0 0
1 62 ASN QD 126 no 100.0 100.0 0.029 0.029 0.000 5 3 no 0.347 0 0
1 63 GLU QB 54 yes 100.0 99.6 1.108 1.113 0.005 11 4 no 0.181 0 0
1 63 GLU QG 38 yes 100.0 51.4 1.695 3.300 1.605 14 7 no 0.054 0 0
1 64 VAL QG 17 no 100.0 95.5 24.987 26.175 1.188 24 3 no 0.159 0 0
1 65 LYS QB 63 yes 100.0 99.7 4.389 4.401 0.012 10 3 no 0.288 0 0
1 65 LYS QD 111 no 100.0 100.0 0.190 0.190 0.000 6 2 no 0.007 0 0
1 65 LYS QE 115 no 40.0 55.0 1.155 2.101 0.946 6 5 yes 1.504 5 7
1 65 LYS QG 25 no 20.0 51.6 0.036 0.070 0.034 18 6 no 0.759 0 2
1 66 VAL QG 14 no 85.0 66.6 9.624 14.450 4.825 25 7 yes 2.281 25 42
1 67 GLU QB 122 yes 100.0 77.7 1.536 1.978 0.442 5 1 no 0.000 0 0
1 67 GLU QG 142 no 100.0 100.0 0.014 0.014 0.000 4 0 no 0.275 0 0
1 68 GLU QB 77 no 85.0 85.1 0.034 0.040 0.006 9 4 no 0.692 0 1
1 68 GLU QG 82 no 100.0 90.8 1.719 1.892 0.174 9 5 yes 1.000 1 6
1 69 SER QB 34 yes 80.0 20.4 1.745 8.561 6.816 14 3 no 0.787 0 3
1 71 TRP QB 30 no 100.0 99.8 0.675 0.677 0.001 16 9 no 0.118 0 0
1 72 LEU QB 141 yes 100.0 100.0 0.261 0.261 0.000 4 0 no 0.000 0 0
1 72 LEU QD 68 no 65.0 60.6 2.816 4.646 1.830 10 4 yes 1.304 7 22
1 73 ILE QG 71 no 100.0 99.8 0.082 0.082 0.000 9 0 no 0.477 0 0
1 74 GLU QB 29 yes 100.0 65.2 2.646 4.058 1.412 16 8 yes 1.608 12 14
1 74 GLU QG 53 yes 100.0 82.1 0.869 1.059 0.189 11 4 no 0.862 0 7
1 75 ASP QB 50 yes 100.0 36.0 0.601 1.669 1.068 12 6 no 0.109 0 0
1 76 GLY QA 44 yes 100.0 99.2 0.146 0.147 0.001 13 5 no 0.109 0 0
1 77 LYS QB 76 no 90.0 55.8 1.777 3.186 1.409 9 3 no 0.087 0 0
1 77 LYS QD 130 no 55.0 29.2 0.259 0.887 0.629 5 4 no 0.076 0 0
1 77 LYS QG 67 yes 100.0 8.7 0.175 2.000 1.825 10 4 no 0.000 0 0
1 78 VAL QG 2 no 60.0 15.6 3.544 22.653 19.109 35 16 yes 2.626 91 116
1 79 VAL QG 13 yes 100.0 96.8 9.268 9.577 0.309 25 6 no 0.089 0 0
1 81 VAL QG 12 no 100.0 87.1 13.491 15.497 2.007 26 9 no 0.057 0 0
1 82 HIS QB 107 no 100.0 99.8 0.096 0.096 0.000 6 0 no 0.448 0 0
1 83 LEU QB 32 no 100.0 99.9 2.691 2.694 0.003 15 10 no 0.152 0 0
1 83 LEU QD 23 no 65.0 26.4 3.546 13.435 9.890 19 12 yes 2.919 72 105
1 84 GLU QB 102 no 55.0 99.9 0.026 0.026 0.000 7 3 no 0.017 0 0
1 85 LYS QB 73 yes 100.0 100.0 1.177 1.177 0.000 9 1 no 0.075 0 0
1 85 LYS QD 72 yes 100.0 100.0 1.521 1.522 0.001 9 1 no 0.061 0 0
1 85 LYS QE 81 yes 95.0 80.5 0.206 0.256 0.050 9 5 no 0.004 0 0
1 85 LYS QG 75 no 100.0 98.1 2.490 2.538 0.048 9 2 no 0.023 0 0
1 86 ILE QG 26 yes 100.0 80.2 3.987 4.973 0.986 16 4 no 0.040 0 0
1 87 ASN QB 114 no 25.0 100.0 0.001 0.001 0.000 6 3 no 0.000 0 0
1 87 ASN QD 159 no 65.0 100.0 0.024 0.024 0.000 3 3 no 0.000 0 0
1 88 LYS QB 74 no 45.0 23.2 0.081 0.348 0.268 9 2 yes 1.226 3 6
1 88 LYS QD 148 no 75.0 86.6 0.579 0.669 0.090 4 2 yes 1.089 1 2
1 89 MET QB 113 no 75.0 73.7 0.139 0.189 0.050 6 3 no 0.564 0 1
1 89 MET QG 112 no 75.0 51.2 0.099 0.193 0.094 6 3 yes 1.076 1 1
1 90 GLU QB 140 no 95.0 0.3 0.000 0.001 0.001 4 0 no 0.110 0 0
1 90 GLU QG 85 no 75.0 46.9 0.078 0.165 0.088 8 0 no 0.642 0 5
1 91 TRP QB 147 yes 100.0 86.8 0.463 0.534 0.071 4 1 no 0.000 0 0
1 92 TRP QB 101 no 95.0 90.4 2.925 3.234 0.309 7 2 no 0.660 0 1
1 93 ASN QD 154 no 100.0 100.0 0.329 0.329 0.000 3 0 no 0.000 0 0
1 94 ARG QB 91 no 55.0 30.4 0.020 0.065 0.045 8 4 no 0.484 0 0
1 94 ARG QD 95 yes 90.0 82.5 2.225 2.696 0.471 8 5 yes 1.483 4 4
1 94 ARG QG 96 no 80.0 53.4 0.099 0.185 0.086 7 0 no 0.796 0 3
1 95 LEU QB 48 yes 95.0 79.8 0.866 1.085 0.219 12 5 no 0.124 0 0
1 95 LEU QD 15 no 75.0 45.9 3.448 7.505 4.057 25 12 yes 1.969 13 36
1 96 VAL QG 5 no 95.0 91.0 20.105 22.091 1.986 30 9 yes 2.087 19 23
1 98 SER QB 119 no 50.0 60.1 0.066 0.110 0.044 5 0 no 0.599 0 5
1 99 ASP QB 94 no 80.0 64.4 0.530 0.823 0.293 8 5 yes 1.071 2 5
1 100 PRO QB 156 no 75.0 71.1 0.713 1.002 0.290 3 1 no 0.110 0 0
1 100 PRO QD 90 yes 100.0 69.8 0.195 0.279 0.084 8 4 no 0.544 0 2
1 101 GLU QB 153 no 65.0 47.8 0.122 0.255 0.133 3 0 yes 0.943 0 11
1 101 GLU QG 106 no 75.0 69.8 0.006 0.008 0.002 6 0 no 0.227 0 0
1 102 ILE QG 84 no 90.0 88.9 1.106 1.244 0.138 8 0 yes 1.535 1 2
1 103 ASN QB 110 no 50.0 30.7 0.002 0.006 0.004 6 2 no 0.129 0 0
1 103 ASN QD 157 no 85.0 99.9 0.681 0.682 0.001 3 2 no 0.067 0 0
1 105 LYS QB 165 no 70.0 28.8 0.008 0.028 0.020 2 0 no 0.309 0 0
1 105 LYS QG 118 no 60.0 61.1 0.244 0.399 0.155 5 0 yes 1.253 2 12
1 106 LYS QB 139 no 95.0 83.0 0.049 0.059 0.010 4 0 no 0.320 0 0
1 107 ILE QG 138 no 90.0 71.3 0.006 0.008 0.002 4 0 no 0.393 0 0
1 108 ASN QB 93 no 60.0 26.4 0.155 0.588 0.433 8 5 yes 1.500 4 4
1 108 ASN QD 172 no 10.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 109 PRO QD 89 yes 100.0 98.0 0.114 0.116 0.002 8 4 no 0.110 0 0
1 110 GLU QB 137 yes 85.0 87.4 0.123 0.141 0.018 4 0 no 0.354 0 0
1 110 GLU QG 164 no 45.0 57.5 0.178 0.309 0.131 2 0 no 0.841 0 4
1 111 ASN QB 136 no 10.0 99.9 0.000 0.000 0.000 4 0 no 0.002 0 0
1 112 SER QB 163 no 90.0 51.7 0.005 0.010 0.005 2 0 no 0.278 0 0
1 113 LYS QB 117 no 90.0 71.5 0.059 0.082 0.023 5 0 no 0.516 0 1
1 113 LYS QG 162 no 90.0 66.3 0.037 0.056 0.019 2 0 no 0.756 0 2
1 114 LEU QB 88 no 55.0 5.6 0.007 0.122 0.115 8 4 no 0.546 0 6
1 114 LEU QD 103 no 55.0 2.9 0.007 0.232 0.226 7 4 no 0.823 0 7
1 115 SER QB 152 yes 75.0 67.9 0.698 1.028 0.330 3 0 yes 1.318 4 5
1 116 ASP QB 135 no 100.0 99.9 0.110 0.111 0.000 4 0 no 0.044 0 0
1 117 LEU QB 134 no 55.0 43.9 0.051 0.116 0.065 4 0 no 0.644 0 4
1 117 LEU QD 151 no 35.0 8.5 0.011 0.135 0.124 3 0 no 0.708 0 6
1 118 ASP QB 133 no 75.0 77.9 0.002 0.002 0.000 4 0 no 0.147 0 0
1 119 SER QB 150 no 80.0 80.9 0.029 0.036 0.007 3 0 no 0.351 0 0
1 120 GLU QB 132 no 55.0 31.3 0.016 0.051 0.035 4 0 no 0.380 0 0
1 120 GLU QG 149 no 75.0 18.7 0.000 0.002 0.002 3 0 no 0.148 0 0
1 122 ARG QB 105 no 20.0 14.6 0.001 0.010 0.009 6 0 no 0.268 0 0
1 124 MET QG 169 no 90.0 72.0 0.026 0.036 0.010 1 0 no 0.442 0 0
1 125 VAL QG 104 yes 75.0 41.8 0.251 0.599 0.349 6 0 yes 2.102 3 3
1 127 GLY QA 168 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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