NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
634425 |
6drg   |
30478 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6drg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 151
_Stereo_assign_list.Swap_count 49
_Stereo_assign_list.Swap_percentage 32.5
_Stereo_assign_list.Deassign_count 64
_Stereo_assign_list.Deassign_percentage 42.4
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 164.139
_Stereo_assign_list.Total_e_high_states 559.575
_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 10 SER QB 120 no 60.0 18.7 0.098 0.523 0.425 7 1 no 0.789 0 4
1 11 PHE QB 35 no 100.0 82.8 1.866 2.253 0.387 14 5 no 0.412 0 0
1 12 SER QB 119 no 60.0 44.7 0.443 0.990 0.548 7 1 no 0.627 0 4
1 13 GLY QA 101 yes 100.0 34.1 0.183 0.537 0.353 9 5 no 0.000 0 0
1 14 LYS QG 27 no 100.0 93.4 3.601 3.855 0.254 15 4 no 0.956 0 4
1 16 GLN QE 43 yes 100.0 77.9 5.014 6.436 1.422 13 2 yes 1.229 1 16
1 17 LEU QB 58 no 100.0 4.9 0.141 2.866 2.724 12 4 yes 2.999 3 9
1 17 LEU QD 2 no 70.0 40.2 14.400 35.844 21.445 36 18 yes 3.404 86 118
1 18 GLN QB 23 yes 100.0 49.5 2.497 5.041 2.544 16 4 no 0.137 0 0
1 18 GLN QE 60 yes 100.0 99.0 2.258 2.282 0.024 12 5 no 0.430 0 0
1 18 GLN QG 21 no 100.0 29.1 0.068 0.233 0.165 17 9 no 0.344 0 0
1 20 GLN QE 44 yes 100.0 83.9 0.476 0.568 0.092 13 4 no 0.634 0 1
1 20 GLN QG 30 yes 100.0 46.1 1.733 3.758 2.025 15 7 yes 2.355 3 8
1 21 GLU QB 57 yes 100.0 94.3 0.560 0.594 0.034 12 4 no 0.279 0 0
1 22 ASN QB 11 yes 100.0 92.1 5.188 5.633 0.445 19 3 yes 0.791 0 9
1 22 ASN QD 16 yes 100.0 79.1 1.810 2.288 0.477 18 6 yes 1.002 1 4
1 24 GLU QB 55 yes 100.0 85.8 1.710 1.993 0.283 12 3 no 0.549 0 1
1 24 GLU QG 12 no 90.0 58.2 1.136 1.952 0.815 19 4 yes 1.322 3 7
1 26 PHE QB 49 no 100.0 90.3 1.451 1.607 0.156 12 0 no 0.456 0 0
1 27 MET QB 73 no 100.0 92.5 2.104 2.274 0.170 11 3 no 0.709 0 1
1 27 MET QG 81 yes 100.0 99.6 0.190 0.191 0.001 10 0 no 0.090 0 0
1 28 LYS QG 108 no 50.0 65.2 1.340 2.054 0.714 8 1 yes 1.109 1 3
1 30 ILE QG 64 yes 100.0 80.5 0.142 0.177 0.034 11 0 no 0.302 0 0
1 31 GLY QA 150 no 100.0 79.6 0.520 0.653 0.133 3 2 no 0.066 0 0
1 32 LEU QB 24 yes 100.0 76.7 8.954 11.676 2.722 16 12 yes 1.115 1 1
1 32 LEU QD 33 yes 80.0 53.9 1.145 2.126 0.980 15 9 yes 1.587 2 6
1 33 PRO QB 149 yes 100.0 99.9 1.340 1.341 0.001 3 0 no 0.068 0 0
1 33 PRO QD 17 no 100.0 50.3 6.177 12.281 6.104 18 13 yes 1.119 2 11
1 34 GLU QB 128 yes 100.0 100.0 0.585 0.585 0.000 6 0 no 0.000 0 0
1 35 GLU QB 118 no 100.0 97.5 1.814 1.861 0.047 7 1 no 0.243 0 0
1 35 GLU QG 123 no 90.0 83.0 3.037 3.659 0.621 7 3 no 0.755 0 2
1 36 LEU QB 46 yes 100.0 71.2 2.074 2.912 0.838 13 6 yes 1.208 1 5
1 36 LEU QD 31 yes 90.0 92.6 12.797 13.825 1.028 15 8 yes 2.096 2 5
1 37 ILE QG 72 yes 90.0 65.4 3.149 4.814 1.665 11 3 yes 2.212 5 13
1 38 GLN QB 39 no 100.0 96.4 2.068 2.146 0.078 13 1 no 0.360 0 0
1 38 GLN QE 65 no 100.0 79.1 5.570 7.044 1.474 11 1 yes 1.430 4 18
1 39 LYS QG 113 yes 100.0 70.4 1.050 1.492 0.442 8 2 no 0.141 0 0
1 40 GLY QA 112 no 100.0 64.8 1.820 2.811 0.991 8 2 no 0.659 0 2
1 41 LYS QG 42 no 100.0 94.3 4.394 4.658 0.264 13 2 no 0.738 0 4
1 42 ASP QB 148 no 20.0 34.6 0.515 1.489 0.974 4 1 yes 2.588 2 2
1 43 ILE QG 132 no 50.0 48.3 0.144 0.298 0.154 6 1 yes 1.240 1 1
1 44 LYS QB 146 no 90.0 86.2 0.056 0.065 0.009 4 0 no 0.293 0 0
1 44 LYS QG 98 yes 80.0 43.8 2.881 6.574 3.693 9 4 yes 1.218 4 6
1 45 GLY QA 63 yes 100.0 94.4 0.602 0.637 0.035 11 0 no 0.444 0 0
1 47 SER QB 80 no 70.0 31.4 0.685 2.179 1.495 10 0 yes 1.678 6 23
1 48 GLU QB 96 no 100.0 97.9 1.638 1.674 0.036 9 2 no 0.293 0 0
1 48 GLU QG 19 no 100.0 95.3 3.858 4.050 0.191 17 5 no 0.721 0 4
1 49 ILE QG 114 yes 100.0 97.2 1.595 1.640 0.045 7 0 no 0.556 0 1
1 50 VAL QG 20 no 80.0 79.5 6.993 8.794 1.801 17 7 yes 2.157 4 15
1 51 GLN QB 28 no 60.0 24.0 0.143 0.596 0.453 15 5 yes 1.219 2 4
1 51 GLN QE 135 no 100.0 89.7 0.898 1.001 0.103 6 3 no 0.507 0 1
1 51 GLN QG 111 no 80.0 18.8 0.031 0.167 0.135 8 2 no 0.724 0 2
1 52 ASN QB 77 yes 90.0 49.8 1.304 2.617 1.314 11 6 no 0.630 0 2
1 52 ASN QD 54 no 50.0 63.1 3.154 4.998 1.844 12 3 yes 1.249 7 15
1 53 GLY QA 122 yes 100.0 98.7 0.927 0.940 0.012 7 2 no 0.186 0 0
1 54 LYS QB 107 no 100.0 99.6 1.253 1.259 0.005 8 1 no 0.186 0 0
1 54 LYS QG 127 yes 100.0 99.3 0.632 0.636 0.004 6 0 no 0.163 0 0
1 55 HIS QB 26 yes 100.0 65.1 2.302 3.537 1.235 15 4 no 0.630 0 5
1 56 PHE QB 140 no 90.0 100.0 0.007 0.007 0.000 5 0 no 0.000 0 0
1 57 LYS QB 53 yes 80.0 41.4 0.394 0.951 0.557 12 3 yes 1.197 3 4
1 58 PHE QB 86 no 80.0 4.4 0.064 1.459 1.395 10 3 yes 1.486 1 4
1 60 ILE QG 106 no 100.0 98.5 1.324 1.344 0.020 8 1 no 0.126 0 0
1 63 GLY QA 145 no 70.0 79.0 0.800 1.013 0.213 4 0 yes 1.520 4 9
1 64 SER QB 126 no 70.0 32.9 0.151 0.458 0.307 6 0 yes 1.273 2 4
1 65 LYS QB 105 yes 80.0 91.9 2.105 2.291 0.186 8 1 no 0.887 0 2
1 66 VAL QG 9 no 100.0 99.2 13.731 13.844 0.112 21 3 no 0.676 0 3
1 67 ILE QG 34 yes 100.0 72.6 5.313 7.318 2.005 14 2 yes 1.651 3 6
1 68 GLN QB 139 no 70.0 73.2 0.137 0.188 0.050 5 0 no 0.415 0 0
1 68 GLN QE 71 yes 100.0 93.6 2.842 3.036 0.195 11 3 no 0.877 0 3
1 69 ASN QB 56 no 90.0 37.7 2.073 5.494 3.421 12 4 yes 2.118 6 11
1 69 ASN QD 97 no 50.0 39.8 0.460 1.154 0.694 9 4 no 0.787 0 1
1 70 GLU QG 151 no 10.0 78.3 0.441 0.563 0.122 2 0 yes 1.106 1 1
1 71 PHE QB 134 no 100.0 96.0 2.879 2.997 0.118 6 2 no 0.323 0 0
1 73 VAL QG 3 no 100.0 82.8 14.308 17.277 2.969 28 10 yes 1.632 6 17
1 74 GLY QA 76 yes 100.0 81.2 1.294 1.594 0.299 11 6 yes 1.018 1 4
1 75 GLU QB 79 no 90.0 82.9 0.950 1.146 0.196 10 0 yes 1.093 1 1
1 76 GLU QG 125 no 60.0 12.0 0.069 0.577 0.507 6 0 yes 1.085 3 8
1 77 CYS QB 110 yes 100.0 80.4 2.711 3.372 0.661 8 2 no 0.551 0 1
1 78 GLU QB 95 no 100.0 56.2 4.415 7.850 3.435 9 2 yes 1.428 2 11
1 78 GLU QG 50 no 90.0 88.3 3.574 4.049 0.475 12 1 yes 1.242 2 5
1 79 LEU QB 90 no 100.0 94.4 0.835 0.884 0.050 10 5 no 0.224 0 0
1 79 LEU QD 6 no 50.0 30.2 3.268 10.829 7.560 26 11 yes 2.831 23 41
1 80 GLU QB 52 yes 100.0 56.2 0.498 0.886 0.388 12 3 yes 1.886 1 2
1 80 GLU QG 18 yes 100.0 85.1 1.243 1.461 0.218 17 5 no 0.611 0 2
1 82 MET QB 131 no 80.0 94.3 0.183 0.194 0.011 6 1 no 0.272 0 0
1 82 MET QG 67 no 60.0 32.9 0.832 2.531 1.699 11 2 yes 1.897 5 9
1 84 GLY QA 143 no 100.0 87.0 1.200 1.378 0.179 5 4 yes 1.037 1 1
1 85 GLU QB 130 yes 90.0 80.4 0.507 0.631 0.124 6 1 no 0.651 0 1
1 85 GLU QG 144 no 100.0 93.3 0.006 0.007 0.000 4 0 no 0.164 0 0
1 86 LYS QB 138 no 70.0 46.5 0.087 0.186 0.100 5 0 no 0.701 0 2
1 86 LYS QG 92 yes 90.0 72.8 0.248 0.341 0.093 9 0 no 0.560 0 1
1 87 VAL QG 8 no 100.0 92.4 4.287 4.642 0.354 23 6 yes 0.829 0 9
1 88 LYS QB 137 no 90.0 62.8 0.081 0.128 0.048 5 0 no 0.250 0 0
1 88 LYS QG 84 no 90.0 49.2 0.751 1.528 0.777 10 2 yes 1.308 4 7
1 91 VAL QG 4 no 100.0 97.8 13.454 13.758 0.304 26 7 no 0.890 0 4
1 92 GLN QB 109 no 100.0 96.5 0.921 0.954 0.033 8 2 no 0.373 0 0
1 92 GLN QE 37 no 60.0 34.5 1.743 5.056 3.314 14 9 yes 2.801 5 7
1 92 GLN QG 70 no 60.0 32.2 0.534 1.659 1.125 11 3 yes 1.437 3 12
1 93 LEU QB 61 yes 80.0 95.3 1.024 1.074 0.051 12 8 no 0.272 0 0
1 93 LEU QD 10 no 60.0 14.4 0.138 0.959 0.821 20 6 no 0.825 0 18
1 94 GLU QB 117 yes 90.0 99.8 0.500 0.502 0.001 7 1 no 0.086 0 0
1 94 GLU QG 83 no 70.0 35.1 1.080 3.075 1.994 10 2 yes 1.766 7 9
1 95 GLY QA 142 yes 100.0 83.1 2.452 2.951 0.499 5 1 no 0.468 0 0
1 96 ASP QB 85 yes 90.0 84.0 8.919 10.613 1.694 10 3 yes 1.200 1 14
1 97 ASN QB 13 no 100.0 88.3 11.311 12.806 1.495 19 8 yes 1.886 2 16
1 97 ASN QD 32 no 80.0 15.3 0.883 5.775 4.892 15 9 yes 2.682 13 21
1 98 LYS QB 94 no 100.0 96.0 4.404 4.588 0.184 9 1 no 0.312 0 0
1 98 LYS QG 78 yes 100.0 49.7 11.549 23.257 11.708 11 7 yes 1.090 1 10
1 99 LEU QB 45 no 100.0 99.1 1.095 1.105 0.010 13 5 no 0.241 0 0
1 99 LEU QD 7 no 100.0 98.2 15.531 15.821 0.290 25 12 no 0.803 0 5
1 103 PHE QB 89 no 100.0 98.0 1.191 1.215 0.024 10 4 no 0.324 0 0
1 104 LYS QB 104 yes 90.0 33.2 0.650 1.960 1.310 8 1 no 0.962 0 5
1 105 ASN QB 100 no 50.0 10.7 0.100 0.938 0.838 9 5 yes 0.863 0 7
1 105 ASN QD 102 no 20.0 8.7 0.193 2.228 2.035 9 6 yes 2.313 3 4
1 106 ILE QG 59 no 100.0 94.4 3.088 3.270 0.182 12 5 no 0.859 0 1
1 107 LYS QB 124 no 80.0 11.2 0.010 0.091 0.081 6 0 no 0.663 0 1
1 108 SER QB 48 no 70.0 38.4 0.641 1.668 1.027 12 0 yes 1.685 5 12
1 109 VAL QG 93 yes 100.0 100.0 6.124 6.124 0.000 9 1 no 0.000 0 0
1 111 GLU QB 133 no 100.0 100.0 0.078 0.078 0.000 6 2 no 0.450 0 0
1 111 GLU QG 14 no 60.0 3.4 0.111 3.286 3.175 19 12 yes 2.822 8 15
1 112 LEU QB 15 no 100.0 97.8 3.783 3.869 0.085 18 6 no 0.374 0 0
1 112 LEU QD 1 no 60.0 62.1 11.075 17.829 6.754 36 7 yes 2.361 23 53
1 113 ASN QB 51 no 100.0 99.2 1.957 1.973 0.016 12 2 no 0.252 0 0
1 113 ASN QD 36 no 100.0 85.6 4.328 5.056 0.729 14 8 yes 1.380 1 1
1 114 GLY QA 116 yes 100.0 76.7 1.783 2.325 0.542 7 1 no 0.060 0 0
1 115 ASP QB 29 no 50.0 35.6 2.141 6.020 3.879 15 6 yes 1.510 12 28
1 116 ILE QG 91 yes 100.0 20.8 0.127 0.611 0.485 9 0 yes 1.015 1 10
1 117 ILE QG 103 no 100.0 93.2 1.947 2.090 0.143 8 0 no 0.560 0 2
1 119 ASN QB 41 no 100.0 97.6 3.079 3.153 0.074 13 2 no 0.379 0 0
1 119 ASN QD 136 yes 90.0 90.8 0.708 0.780 0.072 5 0 no 0.848 0 1
1 121 MET QB 66 no 100.0 100.0 0.497 0.497 0.000 11 2 no 0.000 0 0
1 123 LEU QB 40 no 100.0 97.7 3.855 3.946 0.091 13 2 no 0.459 0 0
1 123 LEU QD 5 no 90.0 93.9 23.565 25.107 1.542 26 11 yes 2.165 4 16
1 124 GLY QA 75 no 100.0 85.9 3.670 4.270 0.600 11 4 yes 0.847 0 7
1 125 ASP QB 141 no 60.0 41.1 0.061 0.147 0.087 5 1 no 0.182 0 0
1 126 ILE QG 82 no 100.0 94.0 4.988 5.309 0.321 10 1 no 0.609 0 2
1 127 VAL QG 22 no 100.0 99.7 19.337 19.397 0.061 16 3 no 0.471 0 0
1 128 PHE QB 121 no 100.0 86.1 1.389 1.613 0.224 7 2 no 0.936 0 3
1 129 LYS QB 69 no 100.0 97.2 1.668 1.716 0.047 11 3 no 0.471 0 0
1 129 LYS QG 115 yes 100.0 93.3 0.418 0.449 0.030 7 1 no 0.326 0 0
1 130 ARG QB 88 no 50.0 7.5 0.398 5.299 4.901 10 4 yes 1.465 1 10
1 130 ARG QD 147 no 50.0 52.4 0.271 0.517 0.246 4 1 yes 1.276 1 1
1 130 ARG QG 68 no 60.0 25.3 0.486 1.922 1.436 11 3 yes 1.767 3 10
1 131 ILE QG 62 no 100.0 91.2 1.780 1.952 0.172 11 0 yes 1.017 1 1
1 132 SER QB 25 no 100.0 37.7 3.950 10.467 6.517 15 2 yes 1.275 2 5
1 133 LYS QB 47 yes 80.0 83.2 0.152 0.183 0.031 13 8 no 0.430 0 0
1 133 LYS QG 87 no 70.0 55.1 0.869 1.576 0.707 10 4 no 0.928 0 10
1 134 ARG QB 74 no 80.0 43.8 0.553 1.263 0.710 11 4 no 0.948 0 4
1 134 ARG QD 99 no 40.0 32.2 0.249 0.775 0.526 9 5 yes 1.459 1 8
1 134 ARG QG 129 no 50.0 92.1 0.041 0.044 0.004 6 1 no 0.115 0 0
1 135 ILE QG 38 no 70.0 16.6 0.004 0.023 0.019 13 1 no 0.355 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, April 27, 2024 1:50:02 PM GMT (wattos1)