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 |
|
|
440982 |
2ka0   |
16007 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ka0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 171
_Stereo_assign_list.Swap_count 46
_Stereo_assign_list.Swap_percentage 26.9
_Stereo_assign_list.Deassign_count 51
_Stereo_assign_list.Deassign_percentage 29.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 122.183
_Stereo_assign_list.Total_e_high_states 568.297
_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 1 MET QG 86 no 100.0 97.2 1.096 1.127 0.031 12 4 no 0.082 0 0
1 2 ARG QB 61 no 100.0 98.7 3.070 3.110 0.039 14 4 no 0.084 0 0
1 2 ARG QD 54 no 50.0 15.9 0.023 0.143 0.120 15 8 no 0.268 0 0
1 2 ARG QG 95 yes 95.0 93.1 3.532 3.793 0.261 11 3 no 0.824 0 3
1 3 VAL QG 16 no 100.0 99.9 33.608 33.641 0.033 27 6 no 0.144 0 0
1 4 GLU QB 48 no 85.0 61.6 0.433 0.703 0.270 15 2 no 0.109 0 0
1 4 GLU QG 34 no 95.0 97.6 0.308 0.315 0.007 17 2 no 0.141 0 0
1 5 LEU QB 42 no 100.0 85.5 2.100 2.457 0.357 17 7 no 0.089 0 0
1 5 LEU QD 12 no 40.0 17.9 1.171 6.545 5.374 29 12 yes 2.704 35 53
1 6 LEU QB 118 no 95.0 69.6 0.013 0.019 0.006 9 0 no 0.227 0 0
1 7 PHE QB 19 yes 100.0 92.7 2.847 3.071 0.224 24 7 no 0.893 0 1
1 7 PHE QD 171 no 40.0 72.0 0.064 0.089 0.025 1 0 no 0.665 0 4
1 8 GLU QB 147 no 100.0 99.9 0.915 0.916 0.001 6 1 no 0.077 0 0
1 8 GLU QG 79 no 95.0 88.0 1.580 1.796 0.216 13 7 no 0.893 0 2
1 11 LYS QG 55 no 75.0 86.4 0.670 0.776 0.106 14 0 no 0.888 0 2
1 12 CYS QB 22 no 70.0 45.6 3.143 6.888 3.745 22 10 yes 1.625 16 24
1 13 VAL QG 14 yes 85.0 86.2 9.887 11.467 1.580 28 11 yes 1.941 11 19
1 14 ILE QG 60 yes 95.0 99.2 3.411 3.438 0.027 14 4 no 0.529 0 1
1 15 ASP QB 29 yes 90.0 72.5 5.280 7.281 2.001 20 12 yes 1.815 2 3
1 16 LEU QB 53 yes 100.0 99.6 1.848 1.855 0.007 15 8 no 0.096 0 0
1 16 LEU QD 20 no 70.0 44.0 3.862 8.772 4.910 24 10 yes 2.534 24 41
1 17 ASN QB 91 no 100.0 97.2 0.183 0.188 0.005 11 1 no 0.098 0 0
1 17 ASN QD 114 no 100.0 49.7 0.856 1.723 0.867 10 6 no 0.917 0 4
1 18 GLU QB 126 yes 95.0 96.9 1.682 1.736 0.054 9 4 no 0.958 0 1
1 18 GLU QG 97 yes 95.0 94.7 1.542 1.628 0.087 11 4 no 0.828 0 2
1 19 GLU QB 157 yes 75.0 82.5 0.981 1.189 0.208 5 2 no 0.797 0 8
1 19 GLU QG 125 no 70.0 68.9 1.033 1.500 0.467 9 3 yes 1.543 4 6
1 20 TYR QB 74 no 50.0 23.4 0.178 0.763 0.584 13 3 no 0.480 0 0
1 21 GLU QG 88 no 100.0 62.6 0.519 0.829 0.310 12 6 no 0.090 0 0
1 22 VAL QG 5 yes 75.0 61.1 12.345 20.220 7.876 39 14 yes 2.558 36 78
1 23 VAL QG 9 yes 100.0 99.2 20.878 21.038 0.160 34 13 no 0.828 0 1
1 24 LYS QB 131 yes 100.0 100.0 0.957 0.957 0.000 8 0 no 0.056 0 0
1 24 LYS QD 162 no 85.0 97.3 0.247 0.254 0.007 4 1 no 0.155 0 0
1 24 LYS QG 124 no 85.0 53.1 0.515 0.971 0.456 9 3 no 0.662 0 1
1 25 LEU QB 44 no 90.0 30.0 0.150 0.501 0.350 17 9 no 0.062 0 0
1 25 LEU QD 27 no 55.0 61.7 3.877 6.285 2.408 20 7 yes 1.928 12 47
1 26 LEU QB 28 no 100.0 95.4 2.061 2.160 0.099 20 8 no 0.092 0 0
1 26 LEU QD 13 yes 80.0 84.8 10.148 11.967 1.819 28 10 yes 1.342 4 14
1 27 LYS QB 67 no 100.0 99.9 0.460 0.461 0.001 13 1 no 0.074 0 0
1 27 LYS QG 130 yes 90.0 93.4 1.856 1.987 0.131 8 0 no 0.793 0 4
1 28 GLU QB 108 no 100.0 99.8 1.713 1.715 0.003 10 3 no 0.074 0 0
1 28 GLU QG 102 yes 100.0 88.2 0.144 0.164 0.019 10 1 no 0.097 0 0
1 29 LYS QB 100 no 100.0 86.3 1.078 1.250 0.172 11 5 no 0.053 0 0
1 29 LYS QD 148 no 80.0 94.5 0.063 0.067 0.004 6 2 no 0.097 0 0
1 29 LYS QG 99 no 95.0 91.9 2.486 2.706 0.220 11 5 no 0.346 0 0
1 30 ILE QG 56 yes 100.0 99.8 1.417 1.419 0.003 14 1 no 0.083 0 0
1 31 PRO QB 57 yes 100.0 95.4 1.718 1.802 0.084 14 2 yes 1.249 1 1
1 31 PRO QD 166 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 32 PHE QB 142 yes 100.0 100.0 0.546 0.546 0.000 7 4 no 0.069 0 0
1 33 GLU QB 71 no 95.0 82.6 1.042 1.261 0.219 13 2 no 0.938 0 1
1 33 GLU QG 85 no 70.0 38.5 0.204 0.529 0.326 12 2 yes 0.854 0 12
1 34 SER QB 59 no 100.0 69.9 0.442 0.632 0.191 14 4 no 0.076 0 0
1 35 VAL QG 41 no 95.0 84.7 5.406 6.383 0.977 17 7 yes 2.790 5 9
1 36 VAL QG 2 no 100.0 99.8 18.890 18.932 0.042 48 12 no 0.147 0 0
1 37 ASN QB 136 no 95.0 96.5 0.004 0.004 0.000 7 0 no 0.181 0 0
1 37 ASN QD 90 no 100.0 99.5 0.524 0.527 0.003 11 1 no 0.085 0 0
1 39 TRP QB 81 no 100.0 94.8 3.076 3.245 0.170 12 1 no 0.067 0 0
1 40 GLY QA 80 no 80.0 95.0 0.375 0.394 0.020 12 0 no 0.344 0 0
1 41 GLU QG 117 no 65.0 28.7 0.202 0.701 0.500 9 0 yes 1.367 3 10
1 42 GLU QB 137 yes 100.0 99.4 0.336 0.338 0.002 7 1 no 0.085 0 0
1 42 GLU QG 116 no 80.0 53.3 0.573 1.075 0.502 9 0 yes 1.174 3 12
1 43 ILE QG 35 no 10.0 19.3 0.002 0.011 0.009 17 3 no 0.262 0 0
1 45 PHE QB 33 no 100.0 99.5 2.336 2.349 0.013 18 8 no 0.118 0 0
1 48 PRO QB 139 no 100.0 81.7 3.048 3.731 0.683 7 3 no 0.088 0 0
1 48 PRO QD 30 no 100.0 92.5 1.429 1.545 0.117 19 5 no 0.083 0 0
1 48 PRO QG 31 yes 100.0 76.3 2.680 3.512 0.832 19 8 no 0.091 0 0
1 49 VAL QG 8 no 55.0 17.9 1.115 6.231 5.116 37 17 yes 1.913 23 78
1 50 ASN QB 107 no 40.0 9.4 0.012 0.129 0.117 10 2 no 0.607 0 5
1 50 ASN QD 106 no 100.0 98.6 0.385 0.390 0.005 10 2 no 0.101 0 0
1 51 VAL QG 17 no 65.0 7.4 0.228 3.101 2.872 27 8 yes 1.820 21 44
1 52 GLN QB 145 no 85.0 78.7 1.033 1.312 0.279 6 0 yes 1.263 3 6
1 52 GLN QE 169 no 40.0 7.8 0.014 0.180 0.166 3 1 no 0.639 0 1
1 53 LYS QB 122 no 95.0 8.5 0.063 0.742 0.679 9 2 no 0.326 0 0
1 53 LYS QG 70 yes 75.0 92.3 0.904 0.979 0.075 13 2 no 0.919 0 2
1 54 MET QB 89 yes 80.0 81.0 3.112 3.842 0.730 12 8 yes 1.717 3 6
1 54 MET QG 112 no 75.0 43.3 0.809 1.870 1.061 10 4 yes 1.464 2 4
1 55 GLU QB 146 no 95.0 99.9 0.799 0.800 0.001 6 1 no 0.072 0 0
1 55 GLU QG 105 no 100.0 99.9 1.107 1.107 0.001 10 2 no 0.075 0 0
1 56 ASN QB 104 yes 85.0 72.9 1.395 1.913 0.518 10 2 yes 1.203 4 10
1 56 ASN QD 66 no 75.0 85.8 0.363 0.422 0.060 14 7 yes 1.500 1 2
1 57 PRO QB 161 no 100.0 97.9 2.223 2.271 0.048 4 1 no 0.079 0 0
1 57 PRO QD 123 no 100.0 99.9 3.466 3.469 0.003 9 3 no 0.085 0 0
1 57 PRO QG 158 no 100.0 99.4 3.811 3.834 0.023 5 3 no 0.000 0 0
1 58 ARG QB 52 yes 95.0 81.6 0.449 0.551 0.102 15 7 no 0.767 0 2
1 58 ARG QD 98 no 90.0 89.0 0.195 0.219 0.024 11 5 no 0.576 0 1
1 58 ARG QG 73 yes 90.0 51.1 0.315 0.618 0.302 13 3 yes 1.801 1 2
1 59 GLU QB 111 yes 100.0 48.6 0.972 1.999 1.027 10 4 no 0.108 0 0
1 59 GLU QG 32 no 100.0 39.0 3.128 8.018 4.890 18 2 no 0.098 0 0
1 60 VAL QG 10 no 60.0 19.8 2.182 11.045 8.863 30 17 yes 2.837 62 129
1 61 VAL QG 1 yes 100.0 99.3 30.798 31.024 0.226 54 27 no 0.795 0 4
1 62 GLU QB 110 yes 100.0 99.8 1.479 1.483 0.003 10 4 no 0.058 0 0
1 62 GLU QG 109 no 85.0 25.2 0.529 2.098 1.569 10 4 yes 1.133 1 3
1 63 ILE QG 84 yes 100.0 61.0 3.525 5.777 2.251 12 2 no 0.085 0 0
1 64 GLY QA 63 yes 100.0 91.6 1.251 1.365 0.114 14 5 no 0.098 0 0
1 65 ASP QB 25 no 65.0 19.0 0.489 2.578 2.089 21 11 yes 1.555 5 34
1 66 VAL QG 49 no 85.0 93.4 11.578 12.400 0.822 15 5 yes 1.846 6 7
1 67 GLY QA 18 yes 100.0 99.3 4.840 4.877 0.037 24 7 no 0.569 0 1
1 69 TRP QB 94 no 100.0 92.8 1.025 1.105 0.079 11 3 no 0.073 0 0
1 70 PRO QB 141 no 60.0 51.5 0.406 0.788 0.382 7 4 yes 1.326 2 7
1 70 PRO QD 87 no 70.0 23.9 0.108 0.454 0.346 12 6 yes 0.952 0 15
1 70 PRO QG 160 no 10.0 100.0 0.011 0.011 0.000 4 1 no 0.000 0 0
1 71 PRO QD 101 no 100.0 97.1 1.409 1.451 0.043 11 8 no 0.365 0 0
1 71 PRO QG 168 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 72 GLY QA 144 no 100.0 99.7 1.759 1.763 0.004 6 0 no 0.104 0 0
1 73 LYS QB 129 no 100.0 99.7 0.761 0.763 0.003 8 0 no 0.083 0 0
1 75 LEU QD 47 yes 90.0 97.3 2.094 2.151 0.057 15 0 no 0.784 0 1
1 76 CYS QB 132 no 25.0 43.1 0.098 0.227 0.129 8 1 no 0.632 0 6
1 77 LEU QB 23 no 85.0 77.0 1.023 1.328 0.305 21 6 no 0.847 0 2
1 77 LEU QD 21 no 75.0 60.3 4.119 6.828 2.709 23 7 yes 1.922 12 42
1 78 PHE QB 92 yes 75.0 88.1 0.550 0.624 0.075 11 2 no 0.864 0 2
1 79 PHE QB 65 no 100.0 40.6 1.030 2.538 1.507 14 6 no 0.095 0 0
1 80 GLY QA 121 yes 100.0 99.6 3.109 3.121 0.012 9 2 no 0.107 0 0
1 81 LYS QD 167 no 60.0 36.3 0.300 0.827 0.527 3 1 yes 1.178 2 9
1 81 LYS QG 103 no 50.0 66.8 0.812 1.215 0.403 10 2 no 0.883 0 9
1 84 MET QB 143 yes 95.0 94.5 0.824 0.872 0.048 6 0 no 0.970 0 1
1 84 MET QG 128 no 35.0 37.4 0.098 0.262 0.164 8 0 yes 1.350 2 2
1 85 SER QB 62 no 65.0 22.6 0.521 2.308 1.787 14 5 yes 1.775 13 27
1 86 ASP QB 165 no 100.0 95.0 0.010 0.010 0.001 3 0 no 0.325 0 0
1 87 ASP QB 149 no 80.0 43.5 0.212 0.487 0.275 6 3 yes 1.094 1 8
1 88 LYS QB 164 yes 100.0 34.5 0.396 1.148 0.753 4 2 no 0.000 0 0
1 88 LYS QD 163 no 55.0 31.9 0.064 0.200 0.136 4 2 no 0.083 0 0
1 88 LYS QG 64 no 100.0 94.1 2.593 2.754 0.161 14 6 no 0.906 0 4
1 89 ILE QG 83 no 100.0 99.3 0.968 0.974 0.006 12 2 no 0.224 0 0
1 90 GLN QB 113 no 60.0 76.9 0.866 1.126 0.260 10 6 no 0.354 0 0
1 90 GLN QE 150 no 60.0 5.4 0.013 0.241 0.228 6 6 no 0.108 0 0
1 90 GLN QG 78 yes 95.0 95.2 0.314 0.330 0.016 13 7 no 0.412 0 0
1 91 PRO QB 93 no 100.0 99.1 1.741 1.758 0.017 11 3 no 0.093 0 0
1 91 PRO QD 26 no 100.0 99.7 0.469 0.470 0.001 21 12 no 0.085 0 0
1 91 PRO QG 46 yes 95.0 97.6 0.128 0.131 0.003 16 7 no 0.092 0 0
1 93 SER QB 159 no 70.0 71.8 0.493 0.686 0.193 4 0 yes 1.435 2 3
1 95 VAL QG 7 no 90.0 95.5 22.610 23.668 1.059 37 15 yes 1.676 7 14
1 96 ASN QB 45 no 40.0 15.6 0.166 1.069 0.902 16 4 yes 1.955 9 21
1 96 ASN QD 58 no 45.0 22.8 0.374 1.641 1.267 14 4 yes 1.042 2 15
1 97 VAL QG 15 no 95.0 95.9 17.103 17.831 0.727 28 18 yes 1.226 2 7
1 99 GLY QA 51 yes 100.0 77.4 1.443 1.864 0.422 15 6 no 0.125 0 0
1 100 LYS QB 38 no 95.0 89.5 5.798 6.481 0.684 17 4 no 0.869 0 1
1 101 ILE QG 72 no 100.0 99.9 0.648 0.649 0.001 13 3 no 0.058 0 0
1 102 VAL QG 11 no 70.0 56.2 8.570 15.241 6.670 29 11 yes 2.268 43 76
1 103 GLU QB 50 no 80.0 12.1 0.293 2.421 2.129 15 6 no 0.549 0 1
1 103 GLU QG 77 no 95.0 63.4 1.091 1.720 0.629 13 5 no 0.437 0 0
1 104 GLY QA 43 yes 100.0 92.6 2.288 2.469 0.182 17 8 no 0.109 0 0
1 105 LEU QB 133 yes 100.0 99.9 1.796 1.798 0.001 8 2 no 0.107 0 0
1 105 LEU QD 24 no 70.0 52.5 2.422 4.617 2.195 21 9 yes 2.060 25 92
1 106 GLU QB 153 yes 85.0 56.6 0.144 0.254 0.110 5 0 no 0.675 0 6
1 107 ASP QB 40 no 85.0 73.2 3.488 4.767 1.279 17 6 yes 1.622 6 17
1 108 LEU QB 37 no 100.0 91.3 1.986 2.174 0.188 17 4 no 0.077 0 0
1 108 LEU QD 6 no 65.0 44.2 8.048 18.197 10.148 39 19 yes 3.112 63 114
1 109 LYS QB 119 no 100.0 98.0 2.299 2.345 0.046 9 1 no 0.463 0 0
1 109 LYS QD 170 no 65.0 50.3 0.240 0.477 0.237 1 0 yes 1.245 1 6
1 109 LYS QE 135 no 55.0 5.1 0.050 0.990 0.940 8 3 yes 1.793 5 20
1 109 LYS QG 82 no 55.0 33.8 0.127 0.376 0.249 12 2 no 0.871 0 8
1 110 LYS QB 152 no 90.0 98.9 0.729 0.737 0.008 5 0 no 0.256 0 0
1 110 LYS QD 138 no 50.0 6.7 0.033 0.495 0.461 7 2 no 0.953 0 8
1 110 LYS QG 154 no 60.0 7.4 0.138 1.855 1.717 5 1 yes 1.289 2 4
1 111 ILE QG 36 yes 100.0 30.8 0.304 0.990 0.685 17 4 no 0.057 0 0
1 112 LYS QB 96 no 100.0 90.9 1.880 2.069 0.189 11 4 no 0.737 0 7
1 112 LYS QE 156 no 65.0 44.4 0.247 0.556 0.309 5 2 yes 1.037 1 16
1 112 LYS QG 69 no 95.0 83.3 0.309 0.371 0.062 13 2 no 0.509 0 1
1 113 ASP QB 68 no 95.0 96.2 1.372 1.426 0.054 13 2 no 0.658 0 1
1 114 GLY QA 134 yes 100.0 67.7 1.251 1.848 0.597 8 3 no 0.073 0 0
1 115 GLU QB 39 no 90.0 46.1 0.199 0.431 0.232 17 5 yes 1.408 1 4
1 115 GLU QG 76 no 85.0 80.3 0.549 0.684 0.135 13 4 yes 1.061 1 3
1 116 LYS QB 140 no 100.0 99.8 1.823 1.826 0.003 7 4 no 0.107 0 0
1 116 LYS QE 155 no 75.0 75.6 0.831 1.099 0.268 5 2 yes 1.005 1 3
1 116 LYS QG 120 no 90.0 95.0 0.505 0.531 0.026 9 2 no 0.612 0 1
1 117 VAL QG 4 no 90.0 95.4 36.333 38.102 1.769 46 14 yes 1.784 13 31
1 119 VAL QG 3 yes 100.0 97.6 17.071 17.484 0.413 47 11 yes 1.162 4 8
1 120 ARG QB 127 no 100.0 97.4 0.334 0.343 0.009 8 0 no 0.101 0 0
1 120 ARG QG 75 no 30.0 77.7 0.091 0.117 0.026 13 4 no 0.783 0 1
1 121 PHE QB 115 yes 100.0 99.4 1.168 1.175 0.007 9 0 no 0.097 0 0
1 123 SER QB 151 no 60.0 9.8 0.012 0.120 0.109 5 0 no 0.622 0 5
stop_
save_
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