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 |
|
|
624812 |
6evi   |
34191 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6evi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 162
_Stereo_assign_list.Swap_count 27
_Stereo_assign_list.Swap_percentage 16.7
_Stereo_assign_list.Deassign_count 73
_Stereo_assign_list.Deassign_percentage 45.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 402.884
_Stereo_assign_list.Total_e_high_states 681.223
_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 ASP QB 117 no 45.0 2.6 0.028 1.085 1.058 6 0 yes 1.624 6 19
1 2 GLU QB 133 yes 90.0 82.5 0.544 0.659 0.115 4 1 no 0.832 0 4
1 2 GLU QG 87 no 35.0 19.0 0.734 3.863 3.129 12 7 yes 3.219 16 24
1 5 GLU QB 29 no 95.0 55.7 9.352 16.784 7.432 23 12 yes 5.384 16 37
1 5 GLU QG 45 no 45.0 43.3 1.533 3.536 2.003 19 8 yes 1.810 15 36
1 6 LEU QB 40 no 100.0 95.0 0.237 0.250 0.013 20 9 no 0.577 0 1
1 6 LEU QD 8 no 100.0 93.3 28.858 30.919 2.062 56 30 yes 2.035 14 16
1 7 MET QB 62 yes 100.0 99.4 0.332 0.334 0.002 16 7 no 0.146 0 0
1 7 MET QG 14 no 100.0 99.8 0.374 0.375 0.001 27 13 no 0.130 0 0
1 8 GLN QB 112 yes 100.0 84.5 0.384 0.455 0.070 8 5 no 0.084 0 0
1 8 GLN QE 128 no 100.0 99.4 0.549 0.552 0.003 5 4 no 0.024 0 0
1 8 GLN QG 100 no 85.0 33.3 0.940 2.824 1.883 10 5 yes 1.619 12 22
1 9 GLN QB 38 no 85.0 96.7 0.576 0.596 0.020 21 13 no 0.441 0 0
1 9 GLN QE 80 no 95.0 28.2 3.798 13.492 9.694 13 10 yes 3.441 30 45
1 9 GLN QG 12 no 85.0 19.1 0.540 2.823 2.283 28 20 yes 1.372 18 39
1 10 VAL QG 9 no 100.0 94.0 5.245 5.580 0.335 49 29 no 0.718 0 1
1 11 LYS QB 55 no 70.0 83.3 3.201 3.845 0.643 18 13 yes 1.085 2 17
1 11 LYS QD 101 no 55.0 16.1 0.316 1.960 1.643 10 7 yes 1.693 9 22
1 11 LYS QE 127 no 60.0 15.7 0.081 0.513 0.432 5 4 no 0.702 0 7
1 11 LYS QG 64 no 55.0 5.4 0.029 0.542 0.512 16 9 yes 0.746 0 24
1 12 VAL QG 13 no 55.0 19.9 0.490 2.463 1.973 27 10 no 0.500 0 1
1 13 LEU QB 50 no 15.0 13.5 0.002 0.016 0.014 18 9 no 0.307 0 0
1 13 LEU QD 4 no 100.0 89.0 2.904 3.264 0.361 62 44 yes 1.136 1 3
1 14 LYS QB 92 yes 100.0 100.0 0.267 0.267 0.000 12 10 no 0.000 0 0
1 14 LYS QD 32 yes 90.0 21.0 3.070 14.615 11.545 22 12 yes 3.096 40 54
1 14 LYS QE 42 no 75.0 2.0 0.304 15.539 15.235 20 13 yes 3.018 69 93
1 14 LYS QG 63 no 100.0 33.3 1.445 4.345 2.900 16 9 yes 1.911 17 24
1 15 LEU QB 20 yes 100.0 99.5 2.318 2.331 0.012 25 13 no 0.288 0 0
1 15 LEU QD 36 no 100.0 93.2 12.725 13.649 0.925 22 14 yes 1.158 2 2
1 17 VAL QG 10 yes 100.0 61.1 2.069 3.386 1.317 43 22 yes 0.934 0 40
1 18 GLU QB 57 yes 90.0 83.8 0.935 1.116 0.180 17 7 yes 1.105 2 4
1 18 GLU QG 114 no 70.0 88.0 0.708 0.804 0.096 7 2 yes 0.923 0 35
1 19 ASP QB 82 no 40.0 78.2 0.279 0.357 0.078 12 1 no 0.939 0 2
1 20 LEU QB 61 no 100.0 95.9 0.066 0.069 0.003 16 7 no 0.123 0 0
1 20 LEU QD 7 no 100.0 96.6 9.924 10.269 0.345 58 32 yes 1.398 1 2
1 21 GLU QB 31 no 30.0 8.3 0.045 0.544 0.498 22 10 yes 1.294 3 10
1 21 GLU QG 33 no 65.0 90.6 0.022 0.024 0.002 22 13 no 0.446 0 0
1 22 LYS QB 79 no 80.0 85.1 0.733 0.861 0.128 13 9 no 0.518 0 1
1 22 LYS QE 105 no 50.0 6.2 0.490 7.854 7.363 9 6 yes 3.612 19 34
1 22 LYS QG 46 yes 85.0 34.5 0.653 1.892 1.239 19 9 yes 1.882 11 22
1 23 GLU QB 84 yes 95.0 29.7 1.401 4.720 3.319 12 4 yes 2.713 19 23
1 23 GLU QG 69 yes 80.0 43.3 5.536 12.792 7.256 15 9 yes 4.927 19 27
1 24 ARG QB 68 no 100.0 100.0 0.001 0.001 0.000 15 6 no 0.135 0 0
1 24 ARG QD 28 yes 75.0 4.4 0.242 5.458 5.216 23 12 yes 3.656 23 31
1 24 ARG QG 104 no 100.0 100.0 0.007 0.007 0.000 9 5 no 0.303 0 0
1 25 ASP QB 94 no 60.0 18.2 0.105 0.579 0.473 11 3 no 0.981 0 5
1 26 PHE QB 44 no 70.0 14.4 0.007 0.050 0.042 19 5 no 0.190 0 0
1 27 TYR QB 93 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 28 PHE QB 71 no 60.0 39.5 0.314 0.796 0.481 14 2 yes 1.167 4 11
1 29 GLY QA 83 no 45.0 100.0 0.376 0.376 0.000 12 2 no 0.000 0 0
1 30 LYS QB 53 yes 95.0 83.4 0.495 0.594 0.099 18 12 no 0.454 0 0
1 30 LYS QD 96 no 60.0 27.4 0.072 0.262 0.190 11 9 no 0.257 0 0
1 30 LYS QE 27 no 90.0 68.7 0.899 1.309 0.410 23 11 yes 1.048 2 13
1 30 LYS QG 99 yes 95.0 33.1 1.496 4.519 3.024 10 5 yes 2.655 17 20
1 31 LEU QB 18 no 100.0 80.4 1.101 1.370 0.269 26 15 no 0.907 0 1
1 31 LEU QD 1 no 100.0 61.1 10.567 17.304 6.737 81 41 yes 1.804 76 123
1 32 ARG QB 35 no 55.0 91.8 0.091 0.099 0.008 22 14 no 0.136 0 0
1 32 ARG QD 52 no 70.0 40.9 0.060 0.147 0.087 18 12 no 0.609 0 1
1 32 ARG QG 41 no 80.0 3.1 0.188 6.141 5.953 20 12 yes 1.585 43 76
1 33 ASN QB 66 no 60.0 74.0 0.000 0.000 0.000 15 5 no 0.027 0 0
1 33 ASN QD 72 no 55.0 91.7 0.149 0.163 0.014 14 6 no 0.306 0 0
1 35 GLU QB 126 no 90.0 79.1 0.105 0.133 0.028 5 4 no 0.000 0 0
1 35 GLU QG 19 no 100.0 40.0 3.414 8.530 5.117 25 12 yes 1.622 39 73
1 36 LEU QB 59 no 100.0 98.0 0.434 0.443 0.009 16 4 no 0.062 0 0
1 36 LEU QD 11 no 100.0 15.8 8.498 53.726 45.228 29 17 yes 5.474 47 51
1 37 ILE QG 110 no 100.0 64.4 5.877 9.123 3.246 8 3 yes 1.800 1 1
1 38 CYS QB 67 no 20.0 100.0 0.000 0.000 0.000 15 6 no 0.000 0 0
1 39 GLN QB 39 no 100.0 65.8 2.216 3.366 1.150 21 15 yes 1.409 4 6
1 39 GLN QE 95 no 100.0 97.8 0.287 0.294 0.007 11 9 no 0.128 0 0
1 39 GLN QG 51 no 30.0 46.6 0.326 0.699 0.373 18 12 yes 0.830 0 11
1 40 GLU QB 21 no 60.0 23.6 0.452 1.919 1.466 25 15 yes 1.543 5 17
1 40 GLU QG 98 no 40.0 2.7 0.088 3.294 3.205 10 4 yes 1.783 15 28
1 41 ASN QB 48 no 100.0 99.8 0.185 0.185 0.000 19 12 no 0.090 0 0
1 41 ASN QD 24 yes 100.0 45.7 1.628 3.566 1.937 24 13 yes 1.941 12 15
1 42 GLU QB 73 yes 90.0 68.3 0.460 0.674 0.214 14 7 no 0.576 0 10
1 42 GLU QG 85 no 65.0 58.4 1.375 2.353 0.978 12 5 yes 1.239 5 27
1 43 GLY QA 115 no 45.0 42.3 0.013 0.032 0.018 7 3 no 0.310 0 0
1 44 GLU QB 78 no 30.0 13.4 0.022 0.162 0.140 13 6 no 0.268 0 0
1 44 GLU QG 111 no 45.0 4.8 0.965 19.957 18.992 8 4 yes 4.595 34 51
1 45 ASN QB 60 no 60.0 25.8 1.484 5.750 4.267 16 7 yes 3.340 24 35
1 45 ASN QD 121 no 100.0 97.0 0.265 0.273 0.008 6 4 no 0.223 0 0
1 46 ASP QB 17 yes 95.0 7.2 0.129 1.802 1.672 26 14 yes 1.188 4 22
1 47 PRO QB 54 yes 100.0 30.9 0.677 2.192 1.515 18 13 yes 0.608 0 20
1 47 PRO QD 34 no 100.0 97.6 0.843 0.864 0.021 22 14 yes 1.100 14 20
1 47 PRO QG 89 no 100.0 96.9 0.989 1.020 0.032 12 8 no 0.000 0 0
1 48 VAL QG 5 no 100.0 58.5 6.325 10.810 4.485 61 44 yes 1.339 37 59
1 49 LEU QB 16 no 100.0 87.1 6.750 7.752 1.002 26 12 yes 1.324 3 29
1 49 LEU QD 2 no 100.0 73.9 9.069 12.268 3.199 75 40 yes 1.367 38 41
1 50 GLN QB 37 yes 80.0 90.2 0.539 0.598 0.059 21 11 no 0.643 0 1
1 50 GLN QE 58 no 100.0 1.8 1.837 104.694 102.856 17 12 yes 9.119 40 45
1 50 GLN QG 86 yes 85.0 37.0 0.537 1.451 0.914 12 7 yes 1.311 1 21
1 51 ARG QB 15 no 95.0 14.2 0.511 3.600 3.089 27 14 yes 0.986 0 39
1 51 ARG QD 26 no 80.0 22.1 1.126 5.090 3.964 23 10 yes 2.112 20 41
1 51 ARG QG 47 yes 95.0 36.5 0.455 1.249 0.793 19 10 yes 1.735 1 20
1 53 VAL QG 6 no 100.0 93.3 24.720 26.485 1.765 60 29 yes 0.642 0 20
1 54 ASP QB 108 no 100.0 44.8 0.083 0.185 0.102 8 0 no 0.824 0 7
1 55 ILE QG 25 yes 100.0 28.9 0.575 1.987 1.412 23 5 yes 1.161 20 20
1 56 LEU QB 23 no 100.0 98.3 3.323 3.382 0.059 24 13 no 0.091 0 0
1 56 LEU QD 3 no 100.0 70.4 10.968 15.587 4.620 66 26 yes 1.914 27 67
1 57 TYR QB 70 no 15.0 48.0 0.000 0.000 0.000 14 0 no 0.054 0 0
1 60 ASP QB 76 no 50.0 20.5 1.095 5.334 4.238 13 1 yes 4.654 16 36
1 61 GLU QB 77 no 45.0 10.2 0.168 1.643 1.475 13 5 yes 1.781 10 25
1 61 GLU QG 103 no 65.0 15.2 0.145 0.953 0.808 9 3 yes 1.287 5 26
1 62 GLY QA 132 no 60.0 35.9 0.208 0.578 0.370 4 1 no 0.522 0 5
1 63 PHE QB 102 no 45.0 19.6 0.028 0.141 0.114 9 0 no 0.579 0 1
1 64 VAL QG 107 no 100.0 100.0 0.668 0.668 0.000 8 0 no 0.000 0 0
1 65 ILE QG 97 no 65.0 33.8 0.111 0.329 0.218 10 0 yes 1.025 2 9
1 66 PRO QB 88 no 75.0 51.1 0.031 0.060 0.029 12 8 no 0.245 0 0
1 66 PRO QD 74 no 70.0 44.7 0.162 0.362 0.200 14 8 yes 0.739 0 11
1 66 PRO QG 90 no 75.0 3.0 0.028 0.920 0.892 12 9 yes 1.131 2 6
1 67 ASP QB 130 no 20.0 80.1 0.012 0.014 0.003 4 0 no 0.124 0 0
1 68 GLU QB 119 yes 85.0 93.4 0.238 0.255 0.017 6 2 no 0.567 0 1
1 68 GLU QG 154 no 80.0 93.4 0.238 0.255 0.017 2 2 no 0.567 0 1
1 69 GLY QA 156 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 GLY QA 155 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 6 LEU QB 153 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.028 0 0
2 6 LEU QD 43 no 100.0 97.7 5.413 5.542 0.129 20 15 no 0.401 0 0
2 7 MET QB 152 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 7 MET QG 106 no 55.0 50.5 0.013 0.025 0.013 9 9 no 0.488 0 0
2 9 GLN QG 151 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 10 VAL QG 81 no 100.0 98.5 3.040 3.086 0.046 13 13 no 0.319 0 0
2 13 LEU QB 139 no 35.0 100.0 0.002 0.002 0.000 4 4 no 0.000 0 0
2 13 LEU QD 30 no 50.0 15.3 0.035 0.232 0.196 23 22 no 0.718 0 1
2 14 LYS QB 150 no 15.0 69.6 0.000 0.000 0.000 2 2 no 0.021 0 0
2 14 LYS QD 122 no 90.0 86.1 0.959 1.114 0.155 6 6 no 0.775 0 8
2 14 LYS QE 138 no 20.0 10.0 0.007 0.073 0.065 4 4 no 0.681 0 3
2 14 LYS QG 149 yes 100.0 100.0 0.127 0.127 0.000 2 2 no 0.000 0 0
2 17 VAL QG 56 no 100.0 90.6 5.779 6.381 0.602 18 15 no 0.136 0 0
2 19 ASP QB 162 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 20 LEU QB 148 no 100.0 100.0 0.001 0.001 0.000 2 2 no 0.094 0 0
2 20 LEU QD 75 no 100.0 99.9 3.466 3.468 0.003 14 13 no 0.124 0 0
2 21 GLU QB 161 no 100.0 47.6 0.000 0.000 0.000 1 1 no 0.021 0 0
2 21 GLU QG 137 no 70.0 60.7 0.084 0.139 0.054 4 4 no 0.015 0 0
2 22 LYS QB 160 no 65.0 12.1 0.124 1.020 0.896 1 1 yes 1.094 2 5
2 22 LYS QG 147 no 100.0 50.3 5.126 10.183 5.057 2 2 yes 1.887 6 17
2 23 GLU QB 145 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 24 ARG QB 142 no 100.0 91.8 0.653 0.712 0.059 3 3 no 0.141 0 0
2 24 ARG QD 134 no 90.0 73.0 0.032 0.044 0.012 4 2 no 0.198 0 0
2 24 ARG QG 144 no 50.0 50.4 0.060 0.119 0.059 2 1 no 0.701 0 3
2 27 TYR QB 136 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 30 LYS QB 129 no 5.0 100.0 0.000 0.000 0.000 5 5 no 0.000 0 0
2 30 LYS QD 159 no 40.0 1.2 0.018 1.434 1.416 1 1 yes 1.384 8 11
2 30 LYS QE 143 no 100.0 100.0 0.001 0.001 0.000 2 1 no 0.000 0 0
2 30 LYS QG 125 no 65.0 47.4 0.019 0.039 0.021 5 3 no 0.307 0 0
2 31 LEU QB 109 no 95.0 65.0 1.764 2.714 0.950 8 2 yes 1.479 3 20
2 31 LEU QD 22 yes 95.0 38.5 1.736 4.507 2.771 25 17 yes 2.000 40 52
2 32 ARG QB 158 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 33 ASN QB 123 yes 100.0 100.0 1.039 1.039 0.000 5 0 no 0.076 0 0
2 33 ASN QD 116 no 100.0 13.1 0.001 0.006 0.005 6 0 no 0.179 0 0
2 36 LEU QD 157 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 37 ILE QG 140 no 100.0 64.9 3.270 5.040 1.770 3 2 yes 0.711 0 23
2 41 ASN QB 135 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.017 0 0
2 41 ASN QD 91 no 100.0 66.3 8.134 12.278 4.144 12 10 yes 1.580 37 48
2 48 VAL QG 65 no 100.0 53.1 1.822 3.430 1.608 16 11 no 0.311 0 0
2 49 LEU QD 49 no 100.0 25.6 0.430 1.678 1.248 19 14 yes 0.957 0 20
2 51 ARG QB 113 no 70.0 58.3 0.082 0.140 0.058 7 1 yes 1.153 1 1
2 51 ARG QD 118 no 100.0 14.1 7.194 50.911 43.716 6 2 yes 3.988 40 40
2 51 ARG QG 124 yes 95.0 90.2 2.937 3.256 0.319 5 1 yes 1.631 1 2
2 53 VAL QG 146 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 55 ILE QG 131 no 100.0 25.9 0.021 0.081 0.060 4 1 no 0.454 0 0
2 56 LEU QB 141 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
2 56 LEU QD 120 no 100.0 100.0 4.058 4.058 0.000 6 4 no 0.149 0 0
stop_
save_
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