NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
443407 |
2kel   |
16153 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kel
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 112
_Stereo_assign_list.Swap_count 80
_Stereo_assign_list.Swap_percentage 71.4
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 3.6
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 64.059
_Stereo_assign_list.Total_e_high_states 580.297
_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 11 LYS QB 110 no 50.0 19.3 0.048 0.249 0.201 4 2 yes 1.044 1 5
1 12 GLN QB 108 yes 90.0 98.8 0.683 0.691 0.008 6 4 no 0.153 0 0
1 15 VAL QG 6 no 100.0 98.2 32.094 32.689 0.595 54 23 no 0.133 0 0
1 16 PHE QB 34 yes 100.0 92.2 0.537 0.582 0.045 35 18 no 0.133 0 0
1 16 PHE QE 112 no 100.0 57.6 0.039 0.067 0.029 1 1 no 0.321 0 0
1 17 GLY QA 60 yes 100.0 100.0 3.880 3.881 0.001 28 19 no 0.057 0 0
1 18 ILE QG 22 yes 100.0 44.7 1.404 3.139 1.735 40 26 no 0.131 0 0
1 19 TYR QB 50 yes 100.0 99.9 3.744 3.746 0.002 30 10 no 0.036 0 0
1 20 MET QB 56 yes 100.0 98.7 3.388 3.432 0.045 29 15 no 0.124 0 0
1 20 MET QG 24 yes 100.0 86.6 5.005 5.779 0.774 38 22 no 0.273 0 0
1 21 ASP QB 52 yes 100.0 89.8 6.172 6.875 0.703 30 20 no 0.173 0 0
1 23 ASP QB 88 yes 100.0 98.2 1.624 1.654 0.030 17 9 no 0.152 0 0
1 24 LEU QB 46 yes 100.0 90.4 3.396 3.755 0.359 33 20 no 0.261 0 0
1 25 LYS QD 48 yes 100.0 96.8 3.872 4.001 0.129 32 16 no 0.137 0 0
1 25 LYS QE 54 yes 100.0 91.3 4.504 4.932 0.429 30 23 no 0.157 0 0
1 25 LYS QG 40 yes 100.0 72.0 4.506 6.259 1.752 34 23 no 0.152 0 0
1 27 ARG QB 66 yes 100.0 90.7 1.449 1.597 0.148 26 18 no 0.099 0 0
1 27 ARG QG 32 yes 100.0 93.7 5.616 5.993 0.377 36 20 no 0.261 0 0
1 28 LEU QB 14 yes 100.0 98.9 10.505 10.622 0.117 45 28 no 0.149 0 0
1 28 LEU QD 4 no 100.0 85.7 16.457 19.200 2.744 79 38 no 0.316 0 0
1 30 VAL QG 16 no 100.0 93.7 6.828 7.291 0.462 44 19 no 0.151 0 0
1 31 TYR QB 20 yes 100.0 95.3 2.768 2.904 0.136 40 22 no 0.121 0 0
1 32 CYS QB 25 yes 100.0 99.5 5.118 5.143 0.025 37 16 no 0.121 0 0
1 34 LYS QG 100 no 70.0 20.5 0.033 0.161 0.128 14 11 no 0.388 0 0
1 35 ASN QB 58 yes 100.0 92.8 4.384 4.724 0.341 28 14 no 0.100 0 0
1 35 ASN QD 78 no 100.0 100.0 7.647 7.647 0.000 23 9 no 0.035 0 0
1 36 ASN QB 94 yes 100.0 98.8 2.969 3.003 0.035 16 9 no 0.223 0 0
1 36 ASN QD 104 no 100.0 79.7 1.114 1.398 0.284 9 4 yes 1.096 1 3
1 37 LEU QB 9 yes 100.0 94.8 14.433 15.225 0.792 49 23 no 0.388 0 0
1 37 LEU QD 8 no 100.0 68.2 7.749 11.361 3.612 54 39 no 0.152 0 0
1 38 GLN QE 106 no 100.0 99.7 1.295 1.299 0.004 8 4 no 0.116 0 0
1 38 GLN QG 76 yes 100.0 97.8 1.729 1.768 0.039 24 15 no 0.116 0 0
1 39 LEU QB 36 yes 100.0 99.9 3.150 3.155 0.004 34 12 no 0.115 0 0
1 39 LEU QD 12 no 100.0 79.7 8.656 10.867 2.211 47 28 no 0.172 0 0
1 41 GLN QB 75 yes 100.0 95.0 2.813 2.962 0.149 24 15 no 0.157 0 0
1 41 GLN QE 82 no 100.0 98.7 0.863 0.874 0.012 23 10 no 0.261 0 0
1 43 ILE QG 102 yes 100.0 97.6 0.501 0.514 0.012 13 11 no 0.104 0 0
1 44 GLU QB 81 yes 100.0 100.0 2.803 2.803 0.000 23 10 no 0.024 0 0
1 44 GLU QG 31 yes 100.0 92.8 6.045 6.514 0.469 36 20 no 0.084 0 0
1 45 GLU QG 68 yes 100.0 99.9 2.439 2.442 0.003 25 11 no 0.070 0 0
1 47 ILE QG 62 yes 100.0 67.2 0.249 0.371 0.122 27 16 no 0.302 0 0
1 48 LYS QB 27 yes 100.0 98.3 5.656 5.753 0.097 36 14 no 0.301 0 0
1 49 GLU QG 92 yes 80.0 82.6 0.546 0.661 0.115 16 7 no 0.391 0 0
1 51 LEU QB 44 yes 100.0 99.5 5.079 5.106 0.027 33 18 no 0.151 0 0
1 51 LEU QD 2 no 100.0 80.8 35.488 43.900 8.412 132 63 no 0.272 0 0
1 52 GLN QB 86 yes 100.0 100.0 0.950 0.950 0.000 18 10 no 0.056 0 0
1 52 GLN QE 98 no 100.0 99.9 1.170 1.171 0.001 15 10 no 0.051 0 0
1 52 GLN QG 90 yes 100.0 99.7 2.605 2.613 0.008 17 12 no 0.097 0 0
1 53 LYS QB 84 yes 100.0 91.2 0.699 0.766 0.068 23 13 no 0.149 0 0
1 53 LYS QG 96 no 100.0 91.8 0.074 0.081 0.007 16 13 no 0.298 0 0
1 54 ARG QB 18 yes 100.0 90.4 6.543 7.234 0.691 41 25 no 0.220 0 0
1 54 ARG QD 38 yes 100.0 66.1 2.177 3.293 1.116 34 22 no 0.139 0 0
1 54 ARG QG 70 yes 100.0 96.4 2.606 2.704 0.099 25 16 no 0.298 0 0
1 55 ASN QB 72 yes 100.0 26.6 0.129 0.484 0.355 25 19 no 0.223 0 0
1 55 ASN QD 64 no 100.0 56.0 0.964 1.724 0.759 26 17 no 0.298 0 0
1 56 GLY QA 42 yes 100.0 90.0 0.823 0.915 0.091 34 26 no 0.151 0 0
2 11 LYS QB 109 no 50.0 19.8 0.049 0.250 0.201 4 2 yes 1.044 1 5
2 12 GLN QB 107 yes 90.0 98.9 0.686 0.694 0.008 6 4 no 0.152 0 0
2 15 VAL QG 5 no 100.0 98.2 32.118 32.714 0.596 54 23 no 0.131 0 0
2 16 PHE QB 33 yes 100.0 92.2 0.539 0.585 0.046 35 18 no 0.131 0 0
2 16 PHE QE 111 no 100.0 58.0 0.039 0.067 0.028 1 1 no 0.316 0 0
2 17 GLY QA 59 yes 100.0 98.0 4.007 4.087 0.080 28 19 no 0.056 0 0
2 18 ILE QG 21 yes 100.0 43.6 1.346 3.087 1.741 40 26 no 0.132 0 0
2 19 TYR QB 49 yes 100.0 100.0 3.746 3.748 0.002 30 10 no 0.033 0 0
2 20 MET QB 55 yes 100.0 98.7 3.384 3.429 0.045 29 15 no 0.118 0 0
2 20 MET QG 23 yes 100.0 86.7 5.015 5.787 0.772 38 22 no 0.282 0 0
2 21 ASP QB 51 yes 100.0 89.8 6.183 6.888 0.705 30 20 no 0.176 0 0
2 23 ASP QB 87 yes 100.0 98.2 1.623 1.653 0.031 17 9 no 0.153 0 0
2 24 LEU QB 45 yes 100.0 90.4 3.408 3.769 0.361 33 20 no 0.261 0 0
2 25 LYS QD 47 yes 100.0 96.7 3.852 3.982 0.130 32 16 no 0.143 0 0
2 25 LYS QE 53 yes 100.0 91.3 4.503 4.931 0.429 30 23 no 0.159 0 0
2 25 LYS QG 39 yes 100.0 72.1 4.518 6.269 1.751 34 23 no 0.154 0 0
2 27 ARG QB 65 yes 100.0 90.6 1.453 1.603 0.150 26 18 no 0.098 0 0
2 27 ARG QG 30 yes 100.0 93.7 5.606 5.984 0.378 36 20 no 0.261 0 0
2 28 LEU QB 13 yes 100.0 98.9 10.484 10.600 0.116 45 28 no 0.148 0 0
2 28 LEU QD 3 no 100.0 85.7 16.441 19.181 2.740 79 38 no 0.321 0 0
2 30 VAL QG 15 no 100.0 93.6 6.827 7.292 0.465 44 19 no 0.153 0 0
2 31 TYR QB 19 yes 100.0 95.4 2.766 2.901 0.134 40 22 no 0.120 0 0
2 32 CYS QB 28 yes 100.0 99.5 5.121 5.145 0.025 36 16 no 0.120 0 0
2 34 LYS QG 99 no 70.0 20.3 0.033 0.161 0.128 14 11 no 0.387 0 0
2 35 ASN QB 57 yes 100.0 92.8 4.386 4.726 0.341 28 14 no 0.106 0 0
2 35 ASN QD 77 no 100.0 100.0 7.676 7.677 0.000 23 9 no 0.048 0 0
2 36 ASN QB 93 yes 100.0 98.8 2.970 3.005 0.035 16 9 no 0.219 0 0
2 36 ASN QD 103 no 100.0 79.4 1.103 1.389 0.286 9 4 yes 1.106 1 3
2 37 LEU QB 10 yes 100.0 94.8 14.440 15.232 0.791 49 24 no 0.387 0 0
2 37 LEU QD 7 no 100.0 68.1 7.753 11.377 3.624 54 39 no 0.154 0 0
2 38 GLN QE 105 no 100.0 99.7 1.292 1.296 0.004 8 4 no 0.121 0 0
2 38 GLN QG 74 yes 100.0 97.8 1.725 1.765 0.039 24 15 no 0.121 0 0
2 39 LEU QB 35 yes 100.0 99.9 3.154 3.158 0.004 34 12 no 0.106 0 0
2 39 LEU QD 11 no 100.0 79.7 8.670 10.877 2.207 47 28 no 0.173 0 0
2 41 GLN QB 73 yes 100.0 95.0 2.814 2.962 0.148 24 15 no 0.159 0 0
2 41 GLN QE 80 no 100.0 98.7 0.864 0.875 0.011 23 10 no 0.267 0 0
2 43 ILE QG 101 yes 100.0 97.5 0.498 0.511 0.013 13 11 no 0.105 0 0
2 44 GLU QB 79 yes 100.0 100.0 2.794 2.794 0.000 23 10 no 0.024 0 0
2 44 GLU QG 29 yes 100.0 92.9 6.048 6.511 0.464 36 20 no 0.076 0 0
2 45 GLU QG 67 yes 100.0 99.9 2.442 2.444 0.003 25 11 no 0.067 0 0
2 47 ILE QG 61 yes 100.0 65.7 0.249 0.380 0.130 27 16 no 0.301 0 0
2 48 LYS QB 26 yes 100.0 98.3 5.655 5.751 0.096 36 14 no 0.302 0 0
2 49 GLU QG 91 yes 80.0 82.5 0.546 0.661 0.116 16 7 no 0.386 0 0
2 51 LEU QB 43 yes 100.0 99.5 5.078 5.106 0.027 33 18 no 0.153 0 0
2 51 LEU QD 1 no 100.0 80.8 35.458 43.882 8.425 132 63 no 0.280 0 0
2 52 GLN QB 85 yes 100.0 100.0 0.953 0.953 0.000 18 10 no 0.055 0 0
2 52 GLN QE 97 no 100.0 99.9 1.158 1.159 0.001 15 10 no 0.058 0 0
2 52 GLN QG 89 yes 100.0 99.7 2.608 2.617 0.008 17 12 no 0.094 0 0
2 53 LYS QB 83 yes 100.0 58.7 0.693 1.179 0.487 23 13 no 0.149 0 0
2 53 LYS QG 95 no 100.0 91.6 0.074 0.081 0.007 16 13 no 0.301 0 0
2 54 ARG QB 17 yes 100.0 87.7 6.922 7.897 0.974 41 25 no 0.216 0 0
2 54 ARG QD 37 yes 100.0 66.0 2.175 3.295 1.119 34 22 no 0.149 0 0
2 54 ARG QG 69 yes 100.0 75.3 2.590 3.437 0.847 25 16 no 0.301 0 0
2 55 ASN QB 71 yes 100.0 26.8 0.130 0.486 0.355 25 19 no 0.219 0 0
2 55 ASN QD 63 no 100.0 56.0 0.960 1.713 0.754 26 17 no 0.301 0 0
2 56 GLY QA 41 yes 100.0 43.5 0.593 1.364 0.771 34 26 no 0.153 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 11:33:38 PM GMT (wattos1)