NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
556042 |
2lqr   |
15512 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lqr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 155
_Stereo_assign_list.Swap_count 38
_Stereo_assign_list.Swap_percentage 24.5
_Stereo_assign_list.Deassign_count 90
_Stereo_assign_list.Deassign_percentage 58.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 464.034
_Stereo_assign_list.Total_e_high_states 1124.938
_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 4 ASN QB 122 yes 100.0 100.0 0.109 0.109 0.000 3 0 no 0.000 0 0
1 8 PRO QB 69 no 100.0 58.4 1.308 2.241 0.933 8 5 yes 1.335 1 1
1 8 PRO QD 118 no 100.0 65.9 3.838 5.826 1.988 4 4 no 0.608 0 13
1 8 PRO QG 33 no 70.0 59.6 0.779 1.307 0.528 13 4 no 0.413 0 0
1 9 PHE QB 66 no 90.0 48.8 2.116 4.338 2.222 8 4 yes 2.367 4 23
1 9 PHE QD 24 no 95.0 68.2 13.439 19.705 6.266 16 7 yes 2.061 15 56
1 9 PHE QE 45 no 75.0 14.4 5.801 40.177 34.375 10 3 yes 5.514 64 78
1 10 PHE QB 54 yes 100.0 61.4 0.322 0.525 0.203 9 2 no 0.481 0 0
1 10 PHE QD 16 yes 95.0 77.7 10.878 14.004 3.126 19 8 yes 2.816 13 19
1 10 PHE QE 81 yes 95.0 93.2 7.449 7.992 0.543 6 3 yes 2.605 2 3
1 11 GLU QB 93 no 85.0 83.2 0.506 0.608 0.102 5 1 no 0.620 0 3
1 11 GLU QG 97 no 80.0 0.5 0.003 0.663 0.660 5 3 yes 1.093 3 11
1 12 MET QB 114 no 100.0 88.3 0.197 0.224 0.026 4 3 no 0.463 0 0
1 13 LYS QB 109 no 100.0 100.0 0.483 0.483 0.000 4 1 no 0.000 0 0
1 13 LYS QD 59 no 100.0 89.5 3.271 3.657 0.385 9 7 no 0.384 0 0
1 13 LYS QE 111 no 100.0 95.1 2.368 2.491 0.123 4 2 no 0.448 0 0
1 13 LYS QG 144 no 15.0 100.0 0.009 0.009 0.000 2 2 no 0.000 0 0
1 14 LEU QB 106 no 100.0 100.0 0.355 0.355 0.000 4 0 no 0.000 0 0
1 15 LYS QB 96 no 35.0 16.6 2.296 13.821 11.525 5 3 yes 2.510 24 56
1 15 LYS QD 143 no 100.0 0.0 0.000 0.096 0.096 2 2 no 0.777 0 1
1 15 LYS QE 113 yes 100.0 15.6 2.211 14.189 11.978 4 3 yes 2.969 38 41
1 15 LYS QG 112 no 65.0 36.4 3.031 8.333 5.302 4 3 yes 2.736 45 48
1 16 HIS QB 150 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 TYR QB 12 no 90.0 69.7 1.902 2.730 0.828 21 10 yes 1.943 1 23
1 17 TYR QD 7 yes 95.0 44.7 10.557 23.637 13.080 27 14 yes 3.055 35 46
1 17 TYR QE 18 yes 95.0 37.6 16.828 44.812 27.984 19 14 yes 4.176 36 67
1 18 LYS QB 88 no 80.0 2.5 0.047 1.882 1.834 6 6 yes 1.031 1 6
1 18 LYS QD 58 no 60.0 9.7 0.470 4.845 4.375 9 5 yes 2.137 18 39
1 18 LYS QE 40 no 80.0 6.6 1.735 26.336 24.601 12 10 yes 4.991 48 56
1 18 LYS QG 77 no 95.0 83.0 5.766 6.947 1.181 7 5 no 0.627 0 3
1 19 ILE QG 68 no 85.0 45.1 9.585 21.231 11.647 8 5 yes 2.494 13 15
1 20 PHE QB 34 yes 100.0 53.8 3.083 5.728 2.645 13 5 yes 2.161 11 15
1 20 PHE QD 15 yes 100.0 95.4 48.143 50.480 2.337 19 7 yes 2.153 12 34
1 20 PHE QE 127 yes 90.0 83.8 7.233 8.630 1.397 3 1 yes 1.898 8 9
1 21 GLU QB 17 no 85.0 77.2 2.924 3.786 0.862 19 9 yes 2.502 2 4
1 21 GLU QG 21 no 65.0 8.2 0.967 11.782 10.815 18 8 yes 2.407 14 75
1 22 GLY QA 108 yes 95.0 59.1 2.952 4.996 2.044 4 1 yes 2.515 3 17
1 24 PRO QB 105 yes 100.0 93.7 1.801 1.922 0.121 4 0 no 0.441 0 0
1 24 PRO QD 149 no 100.0 93.9 0.027 0.029 0.002 1 0 no 0.061 0 0
1 25 VAL QG 3 no 65.0 57.3 11.506 20.080 8.574 39 23 yes 2.577 109 181
1 27 PHE QB 74 no 50.0 44.8 1.026 2.291 1.266 7 3 no 0.113 0 0
1 27 PHE QD 9 yes 90.0 56.7 3.816 6.725 2.909 22 11 yes 2.288 16 36
1 27 PHE QE 35 no 90.0 60.4 2.895 4.794 1.899 13 9 yes 1.539 13 19
1 29 CYS QB 53 yes 95.0 60.8 2.246 3.692 1.446 9 1 yes 1.895 1 3
1 30 ARG QB 126 yes 100.0 98.0 1.916 1.956 0.040 3 1 no 0.368 0 0
1 30 ARG QD 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 VAL QG 8 no 50.0 13.4 1.309 9.737 8.428 27 15 yes 3.096 27 56
1 33 GLY QA 11 yes 100.0 31.4 4.142 13.177 9.034 21 10 yes 3.510 33 46
1 34 ASN QB 26 no 100.0 25.4 0.074 0.293 0.218 14 0 yes 1.566 1 5
1 35 PRO QB 129 yes 100.0 70.8 0.762 1.076 0.314 3 2 no 0.000 0 0
1 35 PRO QD 125 no 25.0 57.9 0.837 1.447 0.610 3 1 yes 2.856 3 3
1 35 PRO QG 28 no 100.0 62.1 4.759 7.660 2.900 14 10 yes 3.600 12 23
1 36 LYS QB 50 yes 85.0 38.2 0.775 2.026 1.251 10 10 yes 0.821 0 11
1 36 LYS QE 86 no 100.0 0.0 0.000 0.020 0.020 6 4 no 0.626 0 1
1 36 LYS QG 155 no 45.0 8.1 0.014 0.176 0.162 1 1 no 0.100 0 0
1 37 PRO QB 57 no 80.0 35.3 0.130 0.370 0.240 9 4 yes 1.722 1 1
1 37 PRO QD 25 no 45.0 11.7 0.106 0.909 0.803 15 12 yes 1.433 6 16
1 37 PRO QG 20 no 60.0 1.4 0.054 3.728 3.674 18 7 yes 1.489 11 39
1 38 LYS QB 99 no 100.0 0.0 0.000 3.042 3.042 5 5 no 0.154 0 0
1 38 LYS QD 142 no 30.0 0.3 0.001 0.495 0.494 2 2 yes 1.608 3 6
1 38 LYS QE 95 no 75.0 10.1 0.088 0.872 0.784 5 3 yes 1.980 4 6
1 38 LYS QG 85 no 85.0 59.5 2.274 3.823 1.550 6 4 yes 1.951 6 7
1 39 ILE QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 TYR QD 32 yes 85.0 80.8 35.938 44.484 8.546 13 4 yes 3.508 35 49
1 40 TYR QE 10 yes 100.0 76.0 60.830 80.038 19.208 22 13 yes 4.827 41 68
1 41 TRP QB 22 no 100.0 97.1 0.916 0.943 0.028 17 5 no 0.570 0 1
1 42 PHE QB 62 no 100.0 81.5 3.508 4.307 0.799 8 1 yes 0.652 0 36
1 42 PHE QD 23 yes 100.0 91.6 32.160 35.117 2.957 17 6 yes 1.227 16 78
1 42 PHE QE 140 yes 100.0 99.0 16.212 16.369 0.156 2 1 no 0.098 0 0
1 43 LYS QB 47 yes 100.0 22.3 0.164 0.734 0.570 10 5 no 0.579 0 2
1 43 LYS QD 56 no 95.0 52.4 1.159 2.211 1.052 9 4 yes 1.026 1 21
1 43 LYS QE 42 no 100.0 90.9 10.346 11.378 1.032 11 4 yes 0.758 0 17
1 43 LYS QG 55 yes 100.0 50.2 2.849 5.677 2.829 9 4 yes 1.424 20 24
1 44 ASP QB 141 no 100.0 98.8 3.055 3.092 0.038 2 2 no 0.000 0 0
1 46 LYS QB 78 yes 100.0 55.9 2.434 4.358 1.924 6 1 yes 1.631 20 22
1 46 LYS QG 90 no 5.0 30.0 0.004 0.013 0.009 5 0 no 0.427 0 0
1 47 GLN QB 107 no 100.0 80.6 3.602 4.470 0.868 4 1 no 0.032 0 0
1 47 GLN QG 110 yes 100.0 22.5 0.550 2.444 1.894 4 2 yes 1.065 1 20
1 48 ILE QG 43 yes 100.0 48.4 1.309 2.703 1.394 11 8 yes 0.759 0 19
1 49 SER QB 70 no 95.0 97.8 0.133 0.136 0.003 8 8 no 0.115 0 0
1 50 PRO QB 103 no 100.0 100.0 0.074 0.074 0.000 4 0 no 0.000 0 0
1 50 PRO QD 84 no 100.0 100.0 0.006 0.006 0.000 6 4 no 0.349 0 0
1 50 PRO QG 65 no 95.0 85.4 0.017 0.020 0.003 8 4 no 0.115 0 0
1 51 LYS QB 98 no 100.0 92.0 0.488 0.530 0.042 5 4 no 0.218 0 0
1 51 LYS QD 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LYS QE 83 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 51 LYS QG 102 no 80.0 5.1 0.045 0.876 0.831 4 0 yes 0.825 0 40
1 53 ASP QB 154 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 54 HIS QB 46 no 100.0 99.5 2.083 2.094 0.011 10 5 no 0.130 0 0
1 55 TYR QB 61 yes 100.0 100.0 0.716 0.716 0.000 8 1 no 0.000 0 0
1 55 TYR QD 19 no 100.0 88.3 31.923 36.166 4.243 18 6 yes 1.833 5 10
1 55 TYR QE 13 no 100.0 76.5 40.179 52.511 12.332 20 10 yes 3.111 29 32
1 57 ILE QG 60 no 100.0 96.2 4.352 4.524 0.172 8 1 no 0.609 0 5
1 58 GLN QB 148 no 60.0 34.9 0.054 0.154 0.100 1 0 no 0.547 0 4
1 58 GLN QG 136 no 40.0 29.8 0.011 0.038 0.027 2 0 no 0.603 0 1
1 59 ARG QB 89 no 95.0 10.2 0.019 0.183 0.164 5 0 no 0.593 0 9
1 59 ARG QD 121 yes 80.0 39.0 0.585 1.499 0.914 3 0 yes 1.619 9 19
1 59 ARG QG 101 no 90.0 27.9 0.162 0.582 0.420 4 0 yes 0.890 0 18
1 60 ASP QB 72 yes 100.0 32.6 0.283 0.870 0.586 7 0 yes 0.981 0 12
1 61 LEU QB 135 no 100.0 100.0 0.333 0.333 0.000 2 0 no 0.000 0 0
1 61 LEU QD 52 no 100.0 96.8 7.670 7.924 0.254 9 0 yes 1.204 1 5
1 62 ASP QB 147 no 55.0 100.0 0.076 0.076 0.000 1 0 no 0.000 0 0
1 63 GLY QA 153 no 45.0 64.3 0.023 0.035 0.013 1 1 no 0.000 0 0
1 65 CYS QB 44 yes 80.0 66.9 0.948 1.416 0.468 10 0 yes 1.254 4 13
1 66 SER QB 37 no 75.0 47.8 0.486 1.016 0.530 12 0 yes 1.337 2 13
1 67 LEU QB 120 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 67 LEU QD 5 no 80.0 12.9 0.309 2.395 2.086 33 11 yes 1.706 10 31
1 68 HIS QB 51 yes 95.0 97.8 0.235 0.240 0.005 9 0 no 0.298 0 0
1 72 SER QB 63 no 95.0 50.7 0.365 0.720 0.355 8 3 no 0.870 0 9
1 74 LEU QB 92 no 90.0 1.8 0.015 0.825 0.810 5 1 yes 2.321 4 4
1 74 LEU QD 14 no 70.0 8.2 0.210 2.549 2.339 19 7 yes 1.588 22 43
1 75 ASP QB 139 no 100.0 51.6 1.638 3.172 1.534 2 1 no 0.468 0 0
1 76 ASP QB 80 no 80.0 17.8 0.046 0.256 0.210 6 2 yes 1.153 2 2
1 77 ASP QB 31 no 100.0 92.9 2.802 3.015 0.213 13 4 no 0.577 0 4
1 78 GLY QA 146 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.005 0 0
1 79 ASN QB 79 no 65.0 1.5 0.209 13.877 13.668 6 2 yes 0.944 0 23
1 79 ASN QD 152 no 100.0 78.9 1.458 1.847 0.389 1 1 no 0.496 0 0
1 80 TYR QB 41 yes 100.0 31.5 2.296 7.295 4.999 11 3 yes 1.418 39 59
1 80 TYR QD 117 no 100.0 99.5 24.762 24.896 0.134 4 4 no 0.000 0 0
1 80 TYR QE 39 no 100.0 92.7 38.499 41.529 3.030 12 8 yes 1.342 16 20
1 82 ILE QG 100 no 100.0 80.1 1.657 2.067 0.411 4 0 yes 2.624 1 2
1 83 MET QB 49 yes 80.0 38.5 1.651 4.284 2.633 10 8 yes 2.370 3 16
1 83 MET QG 29 no 60.0 0.2 0.040 15.911 15.872 14 11 yes 2.539 23 31
1 86 ASN QB 87 no 100.0 94.0 3.405 3.624 0.219 6 6 no 0.000 0 0
1 87 PRO QB 130 no 100.0 43.9 1.414 3.221 1.807 3 3 yes 2.895 5 6
1 87 PRO QD 151 no 100.0 84.6 1.110 1.312 0.202 1 1 no 0.222 0 0
1 87 PRO QG 128 no 100.0 75.2 3.081 4.097 1.016 3 2 yes 2.374 3 4
1 88 GLN QB 30 no 100.0 61.9 0.421 0.680 0.259 13 2 yes 1.943 1 3
1 88 GLN QE 119 no 100.0 0.0 0.000 0.070 0.070 3 0 yes 1.070 1 1
1 88 GLN QG 71 yes 100.0 85.0 2.962 3.487 0.525 7 0 yes 2.195 4 7
1 89 GLY QA 134 no 65.0 78.7 0.221 0.281 0.060 2 0 no 0.904 0 1
1 90 ARG QB 73 no 95.0 83.6 7.539 9.019 1.480 7 3 yes 1.369 2 3
1 90 ARG QD 91 no 55.0 91.3 0.151 0.165 0.014 5 1 no 0.000 0 0
1 90 ARG QG 64 no 95.0 30.3 0.092 0.304 0.212 8 4 no 0.591 0 1
1 91 VAL QG 6 yes 95.0 47.8 4.181 8.744 4.562 33 17 yes 1.764 21 71
1 92 SER QB 38 no 35.0 7.3 0.315 4.346 4.030 12 7 yes 2.269 21 49
1 93 CYS QB 48 no 95.0 83.0 2.878 3.466 0.588 10 6 yes 1.234 1 11
1 95 GLY QA 116 no 100.0 69.8 14.221 20.366 6.145 4 4 yes 1.526 12 18
1 96 ARG QB 124 yes 100.0 76.8 5.967 7.768 1.801 3 1 yes 1.407 2 6
1 96 ARG QD 133 no 90.0 18.7 0.129 0.691 0.561 2 0 yes 0.926 0 18
1 96 ARG QG 76 no 100.0 47.9 4.504 9.404 4.900 7 5 yes 3.588 22 30
1 97 LEU QB 27 no 80.0 22.6 1.921 8.513 6.592 14 10 yes 3.155 15 52
1 97 LEU QD 1 no 65.0 31.0 4.798 15.456 10.659 42 23 yes 2.428 14 62
1 98 MET QB 36 no 25.0 10.6 0.862 8.115 7.254 13 11 yes 3.805 31 45
1 98 MET QG 75 no 80.0 46.1 4.265 9.250 4.985 7 5 yes 3.121 18 21
1 99 VAL QG 2 no 100.0 76.1 12.948 17.022 4.074 39 13 yes 1.792 33 63
1 100 GLN QB 94 no 60.0 46.0 1.407 3.060 1.653 5 3 no 0.501 0 1
1 100 GLN QE 115 no 80.0 0.0 0.000 23.574 23.574 4 4 yes 2.877 36 46
1 100 GLN QG 67 no 65.0 41.6 3.132 7.522 4.390 8 5 yes 1.495 27 50
1 102 VAL QG 4 no 80.0 54.7 21.603 39.514 17.911 37 21 yes 3.032 98 114
1 103 ASN QD 123 no 60.0 7.0 0.305 4.352 4.047 3 1 yes 1.674 5 22
1 104 GLN QE 82 yes 90.0 51.6 1.647 3.194 1.547 6 4 no 0.533 0 1
1 105 ARG QD 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 ARG QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ARG QB 145 no 100.0 100.0 0.012 0.012 0.000 1 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 19, 2024 9:21:22 PM GMT (wattos1)