NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
451105 |
2ro3   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ro3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 165
_Stereo_assign_list.Swap_count 55
_Stereo_assign_list.Swap_percentage 33.3
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 13.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 61.964
_Stereo_assign_list.Total_e_high_states 526.922
_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 2 LYS QB 87 yes 100.0 99.7 1.639 1.644 0.005 12 10 no 0.140 0 0
1 2 LYS QD 140 no 60.0 8.6 0.125 1.445 1.320 5 5 yes 1.506 4 4
1 2 LYS QE 138 no 80.0 14.1 0.049 0.348 0.299 5 4 no 0.840 0 6
1 2 LYS QG 110 no 90.0 55.0 0.993 1.807 0.814 10 9 no 0.065 0 0
1 3 SER QB 107 no 90.0 97.4 0.004 0.004 0.000 10 8 no 0.155 0 0
1 4 ILE QG 39 no 40.0 16.5 0.094 0.568 0.474 17 11 yes 0.873 0 5
1 5 GLY QA 67 no 100.0 84.6 2.274 2.689 0.415 14 12 no 0.954 0 4
1 6 VAL QG 3 no 100.0 90.9 1.775 1.953 0.178 33 23 no 0.111 0 0
1 7 VAL QG 2 no 100.0 85.9 25.723 29.944 4.221 35 21 no 0.150 0 0
1 8 ARG QB 62 no 100.0 87.8 2.704 3.080 0.376 14 9 no 0.125 0 0
1 8 ARG QD 25 no 90.0 83.2 1.336 1.605 0.269 20 17 no 0.710 0 2
1 8 ARG QG 54 yes 100.0 99.5 2.333 2.343 0.011 15 11 no 0.204 0 0
1 9 LYS QB 36 yes 100.0 100.0 2.500 2.501 0.001 18 14 no 0.031 0 0
1 9 LYS QD 77 no 90.0 85.5 1.982 2.318 0.336 13 11 yes 1.326 1 2
1 9 LYS QE 156 no 70.0 31.8 0.068 0.215 0.147 3 3 no 0.840 0 3
1 10 VAL QG 1 no 100.0 87.4 7.592 8.686 1.093 41 26 no 0.000 0 0
1 11 ASP QB 134 yes 80.0 96.4 1.335 1.386 0.051 5 1 no 0.609 0 1
1 12 GLU QB 86 yes 90.0 80.6 0.106 0.132 0.026 12 10 no 0.130 0 0
1 12 GLU QG 121 no 100.0 98.0 1.149 1.172 0.023 8 6 no 0.453 0 0
1 13 LEU QB 128 no 90.0 83.6 0.601 0.719 0.118 6 3 yes 1.025 1 1
1 13 LEU QD 65 no 100.0 97.0 17.827 18.371 0.544 14 11 yes 1.350 1 2
1 14 GLY QA 60 yes 90.0 49.4 0.795 1.609 0.813 15 13 yes 1.554 4 4
1 15 ARG QB 35 no 100.0 90.1 1.522 1.689 0.167 18 14 no 0.000 0 0
1 15 ARG QD 69 yes 80.0 61.2 0.449 0.733 0.284 14 14 yes 1.331 1 2
1 15 ARG QG 20 no 100.0 99.4 4.898 4.930 0.032 21 15 no 0.197 0 0
1 16 ILE QG 106 yes 100.0 99.3 3.461 3.484 0.024 10 7 no 0.164 0 0
1 17 VAL QG 4 no 100.0 94.2 2.833 3.009 0.176 31 24 no 0.729 0 1
1 18 MET QB 78 no 100.0 98.1 2.459 2.506 0.047 12 6 no 0.297 0 0
1 18 MET QG 144 no 100.0 99.9 0.816 0.817 0.001 4 3 no 0.059 0 0
1 19 PRO QB 84 no 100.0 99.9 2.893 2.897 0.004 12 9 no 0.091 0 0
1 19 PRO QD 24 yes 100.0 85.1 7.269 8.543 1.274 20 15 no 0.297 0 0
1 19 PRO QG 40 yes 100.0 75.1 3.440 4.579 1.138 17 14 no 0.289 0 0
1 20 ILE QG 103 yes 100.0 99.7 2.937 2.946 0.009 10 5 no 0.097 0 0
1 21 GLU QB 91 yes 100.0 96.2 1.248 1.297 0.049 11 6 no 0.241 0 0
1 21 GLU QG 127 yes 100.0 98.1 3.550 3.618 0.068 7 5 no 0.289 0 0
1 22 LEU QB 150 yes 90.0 94.8 1.572 1.659 0.087 3 0 no 0.910 0 1
1 22 LEU QD 48 no 100.0 99.3 14.783 14.894 0.111 15 5 no 0.198 0 0
1 23 ARG QB 27 yes 100.0 100.0 4.372 4.372 0.000 19 10 no 0.034 0 0
1 23 ARG QD 66 yes 90.0 86.8 2.110 2.432 0.322 14 12 yes 1.416 1 2
1 23 ARG QG 50 no 100.0 99.4 3.906 3.929 0.023 15 8 no 0.198 0 0
1 24 ARG QB 71 no 100.0 99.9 1.835 1.837 0.002 13 9 no 0.082 0 0
1 24 ARG QD 83 no 100.0 95.9 6.546 6.823 0.276 12 9 no 0.059 0 0
1 24 ARG QG 51 yes 100.0 69.1 5.213 7.549 2.336 15 10 no 0.083 0 0
1 26 LEU QB 30 yes 100.0 75.4 5.259 6.977 1.718 19 15 no 0.862 0 2
1 27 ASP QB 89 no 80.0 14.8 0.040 0.270 0.230 12 12 no 0.892 0 3
1 28 ILE QG 135 yes 100.0 97.3 1.560 1.604 0.044 5 3 no 0.057 0 0
1 30 ILE QG 149 yes 90.0 99.3 3.804 3.832 0.028 3 0 no 0.524 0 1
1 31 LYS QB 100 no 100.0 99.8 2.247 2.252 0.005 10 2 no 0.086 0 0
1 31 LYS QE 126 yes 100.0 99.9 3.481 3.483 0.002 7 5 no 0.130 0 0
1 31 LYS QG 115 yes 100.0 99.9 1.467 1.468 0.001 8 4 no 0.110 0 0
1 32 ASP QB 14 yes 90.0 66.4 3.927 5.910 1.983 22 11 yes 1.561 1 5
1 33 SER QB 33 no 100.0 91.1 4.300 4.719 0.419 19 17 no 0.270 0 0
1 34 ILE QG 158 no 90.0 100.0 0.285 0.285 0.000 2 1 no 0.000 0 0
1 35 GLU QB 11 yes 100.0 78.8 6.253 7.939 1.685 25 23 no 0.334 0 0
1 35 GLU QG 47 yes 100.0 56.7 1.728 3.044 1.317 16 14 no 0.211 0 0
1 36 PHE QB 7 no 100.0 98.5 3.900 3.960 0.060 28 19 no 0.155 0 0
1 37 PHE QB 72 no 100.0 100.0 2.696 2.696 0.000 13 10 no 0.462 0 0
1 38 VAL QG 21 no 100.0 98.9 2.777 2.808 0.031 20 12 no 0.155 0 0
1 39 ASP QB 57 yes 100.0 99.7 3.662 3.674 0.011 15 12 no 0.155 0 0
1 40 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 15 13 no 0.000 0 0
1 41 ASP QB 68 yes 80.0 49.8 0.281 0.564 0.283 14 13 no 0.686 0 1
1 42 LYS QB 19 no 100.0 72.9 8.655 11.866 3.211 21 14 no 0.580 0 1
1 42 LYS QE 137 no 60.0 49.2 0.635 1.290 0.655 5 4 yes 1.517 5 5
1 42 LYS QG 41 no 60.0 36.6 0.337 0.919 0.582 17 15 no 0.739 0 4
1 43 ILE QG 99 yes 100.0 98.4 2.384 2.424 0.040 10 2 no 0.213 0 0
1 44 ILE QG 123 yes 90.0 93.5 1.198 1.281 0.083 8 7 no 0.462 0 0
1 45 LEU QB 120 no 100.0 100.0 0.049 0.049 0.000 8 6 no 0.000 0 0
1 45 LEU QD 49 no 100.0 99.8 8.326 8.340 0.014 15 7 no 0.125 0 0
1 46 LYS QB 165 no 80.0 22.0 0.001 0.006 0.005 1 1 no 0.253 0 0
1 46 LYS QE 148 no 70.0 80.6 1.090 1.353 0.263 4 4 yes 1.087 1 4
1 47 LYS QB 32 no 100.0 88.1 4.974 5.649 0.675 19 17 no 0.212 0 0
1 47 LYS QD 96 no 100.0 98.8 1.578 1.598 0.019 11 10 no 0.212 0 0
1 47 LYS QE 155 no 10.0 23.3 0.034 0.147 0.113 3 3 no 0.875 0 1
1 47 LYS QG 17 no 100.0 99.6 2.563 2.574 0.011 22 17 no 0.056 0 0
1 48 TYR QB 76 yes 100.0 99.8 5.875 5.888 0.013 13 11 no 0.144 0 0
1 49 LYS QB 139 yes 90.0 88.9 0.909 1.023 0.113 5 5 no 0.875 0 1
1 49 LYS QD 159 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 50 PRO QB 136 no 30.0 99.3 0.040 0.040 0.000 5 4 no 0.043 0 0
1 50 PRO QD 111 yes 100.0 78.9 3.390 4.298 0.907 10 10 no 0.082 0 0
1 50 PRO QG 154 no 60.0 49.5 0.204 0.412 0.208 3 3 no 0.892 0 3
1 51 HIS QB 164 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 53 VAL QG 151 no 100.0 99.7 2.068 2.073 0.006 3 1 no 0.192 0 0
1 54 CYS QB 147 no 40.0 19.5 0.148 0.759 0.610 4 4 no 0.504 0 1
2 2 LYS QB 109 no 90.0 99.7 0.947 0.950 0.003 10 9 no 0.127 0 0
2 2 LYS QD 132 no 70.0 25.5 0.451 1.771 1.320 6 6 yes 2.078 5 6
2 2 LYS QE 163 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 2 LYS QG 64 no 40.0 14.0 0.357 2.553 2.196 14 11 yes 1.806 9 15
2 3 SER QB 114 no 50.0 93.2 0.745 0.799 0.054 9 9 no 0.536 0 1
2 4 ILE QG 18 no 100.0 99.2 6.743 6.799 0.056 21 14 no 0.536 0 1
2 5 GLY QA 75 yes 100.0 94.0 4.242 4.514 0.272 13 11 no 0.954 0 4
2 6 VAL QG 9 no 100.0 83.4 3.675 4.405 0.730 25 18 no 0.111 0 0
2 7 VAL QG 6 no 100.0 86.7 14.792 17.053 2.260 28 16 no 0.082 0 0
2 8 ARG QB 53 yes 100.0 99.6 1.642 1.648 0.006 15 11 no 0.105 0 0
2 8 ARG QD 31 no 100.0 81.3 1.690 2.078 0.388 19 16 no 0.031 0 0
2 8 ARG QG 63 no 100.0 99.3 1.575 1.586 0.012 14 10 no 0.204 0 0
2 9 LYS QB 44 no 100.0 100.0 3.534 3.535 0.001 16 11 no 0.058 0 0
2 9 LYS QD 56 no 90.0 83.0 1.965 2.369 0.403 15 12 yes 1.263 1 4
2 9 LYS QE 153 no 70.0 53.0 0.114 0.215 0.101 3 3 no 0.840 0 3
2 10 VAL QG 23 no 100.0 98.2 3.999 4.074 0.075 20 15 no 0.866 0 1
2 11 ASP QB 133 no 100.0 99.8 1.584 1.587 0.003 5 1 no 0.083 0 0
2 12 GLU QB 95 no 100.0 97.8 0.052 0.053 0.001 11 9 no 0.453 0 0
2 12 GLU QG 112 yes 100.0 37.9 1.494 3.939 2.445 9 5 no 0.130 0 0
2 13 LEU QB 116 yes 100.0 96.5 0.912 0.946 0.034 8 5 no 0.337 0 0
2 13 LEU QD 119 no 100.0 97.5 15.694 16.099 0.405 8 6 no 0.109 0 0
2 14 GLY QA 74 no 100.0 99.2 1.466 1.478 0.012 13 11 no 0.000 0 0
2 15 ARG QB 94 yes 100.0 99.7 1.850 1.856 0.006 11 7 no 0.125 0 0
2 15 ARG QD 61 no 40.0 7.6 0.056 0.740 0.684 15 15 yes 1.294 1 6
2 15 ARG QG 13 yes 100.0 99.5 4.776 4.800 0.024 23 16 no 0.197 0 0
2 16 ILE QG 105 yes 100.0 99.2 3.594 3.622 0.029 10 7 no 0.164 0 0
2 17 VAL QG 10 no 100.0 97.4 4.175 4.287 0.112 25 21 no 0.190 0 0
2 18 MET QB 93 no 100.0 90.7 0.433 0.478 0.045 11 7 no 0.297 0 0
2 18 MET QG 92 no 100.0 99.3 1.061 1.069 0.008 11 7 no 0.122 0 0
2 19 PRO QB 81 yes 100.0 100.0 2.458 2.458 0.000 12 7 no 0.000 0 0
2 19 PRO QD 16 no 100.0 93.3 2.260 2.422 0.162 22 17 no 0.297 0 0
2 19 PRO QG 29 no 100.0 98.0 3.690 3.764 0.074 19 15 no 0.300 0 0
2 20 ILE QG 102 no 100.0 100.0 3.239 3.239 0.000 10 5 no 0.097 0 0
2 21 GLU QB 118 no 80.0 25.8 0.015 0.059 0.044 8 6 no 0.241 0 0
2 21 GLU QG 125 no 100.0 98.7 3.828 3.879 0.051 7 5 no 0.300 0 0
2 22 LEU QB 141 no 100.0 100.0 0.176 0.176 0.000 4 0 no 0.000 0 0
2 22 LEU QD 70 no 100.0 100.0 15.182 15.184 0.002 13 8 no 0.074 0 0
2 23 ARG QB 34 no 100.0 100.0 4.005 4.005 0.000 18 9 no 0.008 0 0
2 23 ARG QD 88 no 50.0 50.2 0.535 1.066 0.531 12 12 no 0.816 0 4
2 23 ARG QG 42 yes 100.0 99.6 1.769 1.776 0.007 16 8 no 0.143 0 0
2 24 ARG QB 43 yes 100.0 100.0 1.620 1.620 0.000 16 11 no 0.169 0 0
2 24 ARG QD 82 yes 100.0 99.2 2.266 2.285 0.019 12 9 no 0.169 0 0
2 24 ARG QG 52 no 100.0 100.0 3.314 3.315 0.001 15 11 no 0.039 0 0
2 26 LEU QB 37 yes 100.0 39.9 1.106 2.774 1.668 18 15 no 0.862 0 2
2 27 ASP QB 97 no 50.0 15.1 0.035 0.230 0.195 11 11 no 0.892 0 3
2 28 ILE QG 124 yes 100.0 96.7 3.364 3.480 0.116 7 3 no 0.173 0 0
2 30 ILE QG 157 yes 100.0 100.0 4.013 4.013 0.000 2 0 no 0.038 0 0
2 31 LYS QB 98 yes 100.0 100.0 1.339 1.339 0.000 10 2 no 0.038 0 0
2 31 LYS QE 104 yes 100.0 100.0 2.973 2.973 0.000 10 7 no 0.036 0 0
2 31 LYS QG 80 no 100.0 99.8 1.267 1.269 0.002 12 7 no 0.019 0 0
2 32 ASP QB 22 no 90.0 61.1 6.319 10.338 4.019 20 13 yes 1.481 3 4
2 33 SER QB 12 yes 100.0 94.7 7.438 7.853 0.415 24 20 no 0.270 0 0
2 35 GLU QB 38 no 100.0 93.5 5.225 5.590 0.365 18 17 no 0.058 0 0
2 35 GLU QG 46 yes 100.0 96.2 1.325 1.378 0.053 16 14 no 0.127 0 0
2 36 PHE QB 5 no 100.0 94.9 9.450 9.958 0.508 29 19 yes 1.005 1 8
2 37 PHE QB 122 no 100.0 100.0 0.000 0.000 0.000 8 7 no 0.025 0 0
2 38 VAL QG 73 no 100.0 99.8 0.024 0.024 0.000 13 11 no 0.010 0 0
2 39 ASP QB 108 no 100.0 99.7 3.216 3.226 0.009 10 9 no 0.155 0 0
2 40 GLY QA 45 no 100.0 100.0 0.613 0.613 0.000 16 14 no 0.000 0 0
2 41 ASP QB 55 yes 100.0 66.8 0.727 1.088 0.361 15 12 yes 0.862 0 10
2 42 LYS QB 15 no 100.0 99.8 4.969 4.979 0.011 22 15 no 0.147 0 0
2 42 LYS QE 143 no 50.0 47.3 0.541 1.144 0.603 4 3 no 0.834 0 4
2 42 LYS QG 28 no 60.0 41.9 0.290 0.693 0.402 19 14 yes 0.916 0 5
2 43 ILE QG 90 no 100.0 98.5 0.753 0.765 0.012 11 5 no 0.123 0 0
2 44 ILE QG 79 no 100.0 99.9 3.947 3.951 0.004 12 7 no 0.079 0 0
2 45 LEU QB 117 no 100.0 100.0 0.049 0.049 0.000 8 6 no 0.000 0 0
2 45 LEU QD 101 no 100.0 99.9 3.125 3.128 0.003 10 3 no 0.075 0 0
2 46 LYS QB 162 no 10.0 99.1 0.005 0.005 0.000 1 1 no 0.022 0 0
2 46 LYS QE 146 no 50.0 18.2 0.243 1.338 1.095 4 4 yes 1.439 4 5
2 47 LYS QB 26 no 100.0 79.9 2.536 3.174 0.638 20 18 no 0.264 0 0
2 47 LYS QD 85 yes 100.0 99.4 2.648 2.665 0.017 12 10 no 0.212 0 0
2 47 LYS QE 142 no 10.0 45.8 0.096 0.209 0.113 4 3 no 0.875 0 1
2 47 LYS QG 8 yes 100.0 80.4 10.727 13.349 2.622 25 16 yes 1.066 1 1
2 48 TYR QB 58 yes 100.0 92.0 9.176 9.972 0.796 15 13 no 0.192 0 0
2 49 LYS QB 131 yes 100.0 88.0 1.277 1.452 0.174 6 6 no 0.875 0 2
2 49 LYS QD 152 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
2 50 PRO QB 130 no 100.0 99.9 0.159 0.159 0.000 6 5 no 0.000 0 0
2 50 PRO QD 113 no 100.0 68.0 2.528 3.719 1.191 9 9 no 0.652 0 1
2 50 PRO QG 129 no 50.0 45.7 0.175 0.383 0.208 6 5 no 0.892 0 3
2 51 HIS QB 161 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 53 VAL QG 160 no 100.0 100.0 1.773 1.774 0.001 1 0 no 0.080 0 0
2 54 CYS QB 145 no 50.0 37.0 0.281 0.759 0.478 4 4 yes 1.408 2 7
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