NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
638081 |
5zsw   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5zsw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 117
_Stereo_assign_list.Swap_count 28
_Stereo_assign_list.Swap_percentage 23.9
_Stereo_assign_list.Deassign_count 33
_Stereo_assign_list.Deassign_percentage 28.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 43.347
_Stereo_assign_list.Total_e_high_states 390.190
_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 2 HIS QB 106 no 75.0 66.3 0.144 0.217 0.073 3 0 no 0.806 0 3
1 4 ASP QB 47 yes 80.0 61.9 1.305 2.106 0.802 10 3 yes 1.441 1 8
1 6 ILE QG 41 no 55.0 61.6 1.807 2.933 1.126 10 1 no 0.402 0 0
1 7 ILE QG 10 no 100.0 72.3 3.674 5.079 1.405 16 3 no 0.091 0 0
1 8 LEU QB 31 yes 95.0 17.5 1.243 7.106 5.863 12 4 no 0.444 0 0
1 8 LEU QD 46 no 65.0 66.9 1.155 1.728 0.573 10 3 yes 1.117 2 17
1 9 ARG QB 14 no 100.0 99.4 0.402 0.405 0.002 16 8 no 0.077 0 0
1 9 ARG QD 99 no 60.0 36.5 0.785 2.148 1.363 5 3 yes 1.396 6 8
1 9 ARG QG 84 no 60.0 81.9 1.632 1.992 0.360 7 3 yes 1.257 3 14
1 10 ASN QB 8 yes 100.0 99.7 2.141 2.147 0.006 17 5 no 0.087 0 0
1 10 ASN QD 3 yes 90.0 70.0 4.008 5.724 1.716 22 7 yes 2.902 8 9
1 11 LEU QB 52 no 95.0 23.7 0.395 1.669 1.274 10 7 no 0.083 0 0
1 11 LEU QD 73 yes 80.0 95.4 5.637 5.907 0.270 8 3 yes 1.246 2 7
1 12 ASN QB 16 no 70.0 48.3 0.307 0.637 0.329 15 9 yes 1.189 2 16
1 12 ASN QD 7 no 25.0 47.8 0.676 1.414 0.738 19 10 yes 1.488 5 12
1 13 PRO QB 39 no 100.0 74.6 1.033 1.384 0.351 11 6 no 0.075 0 0
1 13 PRO QD 61 no 90.0 78.6 0.693 0.881 0.189 9 3 no 0.092 0 0
1 13 PRO QG 104 yes 100.0 72.9 0.785 1.077 0.292 4 2 no 0.000 0 0
1 14 HIS QB 83 no 10.0 45.1 0.089 0.198 0.109 7 3 no 0.095 0 0
1 15 SER QB 32 no 60.0 43.5 0.154 0.355 0.201 12 6 no 0.854 0 2
1 17 MET QB 43 no 85.0 56.9 0.246 0.432 0.186 10 2 no 0.813 0 6
1 17 MET QG 34 no 55.0 80.9 1.825 2.256 0.432 11 2 yes 1.694 18 24
1 18 ASP QB 87 no 100.0 99.4 0.368 0.370 0.002 6 0 no 0.086 0 0
1 19 SER QB 77 yes 95.0 99.7 1.832 1.838 0.006 7 0 no 0.223 0 0
1 20 ILE QG 42 yes 100.0 94.5 1.117 1.181 0.064 10 2 no 0.854 0 2
1 21 LEU QB 35 yes 100.0 100.0 2.797 2.797 0.000 11 3 no 0.000 0 0
1 21 LEU QD 15 yes 95.0 91.5 10.057 10.986 0.929 15 4 yes 1.604 7 11
1 24 LEU QB 81 no 80.0 75.5 0.127 0.168 0.041 7 2 no 0.800 0 1
1 24 LEU QD 69 no 90.0 92.4 3.879 4.200 0.321 8 2 yes 1.321 2 8
1 26 PRO QB 85 yes 100.0 99.4 0.786 0.790 0.005 7 4 no 0.073 0 0
1 26 PRO QD 56 yes 95.0 61.7 0.171 0.278 0.106 9 1 yes 1.256 1 2
1 26 PRO QG 113 no 95.0 100.0 0.427 0.428 0.000 2 1 no 0.048 0 0
1 27 TYR QB 33 no 95.0 99.1 4.829 4.873 0.044 12 7 no 0.604 0 1
1 27 TYR QD 20 no 100.0 99.7 55.094 55.254 0.160 14 6 no 0.094 0 0
1 27 TYR QE 74 no 100.0 99.9 16.260 16.284 0.023 8 4 no 0.099 0 0
1 29 VAL QG 66 no 100.0 99.8 2.422 2.427 0.005 8 0 no 0.104 0 0
1 30 LEU QB 21 no 100.0 93.7 1.292 1.379 0.087 14 8 no 0.082 0 0
1 30 LEU QD 6 yes 75.0 25.0 0.246 0.981 0.736 19 7 yes 1.362 2 17
1 31 SER QB 112 no 65.0 80.9 0.053 0.065 0.013 2 0 no 0.344 0 0
1 32 SER QB 94 no 60.0 29.3 0.102 0.349 0.247 5 0 yes 1.110 2 10
1 33 SER QB 101 no 85.0 70.6 0.024 0.034 0.010 4 0 no 0.222 0 0
1 34 ASN QB 13 yes 95.0 89.3 2.633 2.949 0.316 16 8 no 0.455 0 0
1 34 ASN QD 38 no 90.0 86.3 1.780 2.063 0.283 11 6 yes 1.140 1 2
1 35 VAL QG 18 no 100.0 99.7 15.406 15.446 0.041 14 3 no 0.813 0 1
1 36 ARG QD 80 no 50.0 77.8 1.524 1.958 0.434 7 2 no 0.469 0 0
1 36 ARG QG 86 no 100.0 99.8 0.536 0.537 0.001 6 0 no 0.076 0 0
1 37 VAL QG 45 no 100.0 99.5 3.719 3.739 0.020 10 3 no 0.114 0 0
1 39 LYS QB 89 no 70.0 62.1 0.990 1.595 0.605 6 1 yes 1.777 10 21
1 39 LYS QG 72 no 70.0 9.3 0.045 0.489 0.444 8 3 yes 1.137 4 11
1 40 ASP QB 65 no 100.0 99.7 1.857 1.863 0.006 8 0 no 0.087 0 0
1 41 LYS QB 91 no 95.0 97.4 0.695 0.713 0.018 6 3 no 0.466 0 0
1 41 LYS QD 108 no 45.0 61.5 0.102 0.166 0.064 3 2 no 0.252 0 0
1 41 LYS QG 27 no 50.0 36.5 0.801 2.194 1.393 13 6 yes 1.767 13 29
1 42 GLN QE 97 no 100.0 84.4 1.987 2.354 0.367 5 2 no 0.071 0 0
1 44 GLN QB 103 no 100.0 100.0 1.546 1.546 0.001 4 1 no 0.068 0 0
1 44 GLN QE 25 no 50.0 58.6 0.648 1.106 0.458 13 5 yes 2.103 6 17
1 44 GLN QG 88 no 55.0 10.5 0.133 1.267 1.134 6 1 yes 1.812 9 9
1 45 LEU QB 64 yes 100.0 99.5 0.626 0.629 0.003 9 5 no 0.079 0 0
1 45 LEU QD 1 no 100.0 99.7 8.506 8.534 0.028 24 10 no 0.124 0 0
1 46 ASN QB 24 yes 100.0 99.2 1.189 1.198 0.009 13 5 no 0.110 0 0
1 46 ASN QD 4 no 100.0 97.6 1.741 1.784 0.042 22 10 no 0.321 0 0
1 47 ARG QB 17 no 60.0 9.1 0.025 0.276 0.251 14 3 no 0.091 0 0
1 47 ARG QD 117 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.083 0 0
1 47 ARG QG 93 yes 75.0 67.2 1.010 1.503 0.493 5 0 yes 1.521 3 10
1 48 GLY QA 75 yes 100.0 99.7 1.678 1.683 0.005 8 5 no 0.082 0 0
1 49 PHE QB 19 yes 100.0 70.0 4.158 5.942 1.784 14 4 yes 1.750 16 23
1 49 PHE QD 79 no 100.0 99.6 1.794 1.801 0.007 7 1 no 0.091 0 0
1 49 PHE QE 96 no 100.0 100.0 12.376 12.377 0.002 5 2 no 0.075 0 0
1 51 PHE QB 55 no 100.0 99.9 3.505 3.507 0.002 9 1 no 0.081 0 0
1 51 PHE QD 28 no 100.0 100.0 30.454 30.462 0.008 12 0 no 0.095 0 0
1 51 PHE QE 98 no 100.0 99.9 1.494 1.496 0.002 5 3 no 0.076 0 0
1 52 ILE QG 78 no 100.0 92.8 0.004 0.005 0.000 7 1 no 0.177 0 0
1 53 GLN QB 63 no 95.0 90.8 0.697 0.768 0.071 9 4 no 0.214 0 0
1 53 GLN QE 26 yes 100.0 83.0 1.190 1.434 0.243 13 6 no 0.549 0 1
1 53 GLN QG 62 yes 80.0 76.0 2.025 2.665 0.640 9 4 yes 1.478 5 9
1 54 LEU QB 22 no 100.0 99.7 2.444 2.451 0.007 13 3 no 0.100 0 0
1 54 LEU QD 5 no 95.0 93.3 14.012 15.015 1.003 20 3 yes 2.240 6 6
1 55 SER QB 92 no 60.0 47.4 0.109 0.230 0.121 5 0 yes 1.152 2 5
1 57 ILE QG 67 no 85.0 95.6 0.053 0.056 0.002 8 1 no 0.170 0 0
1 58 VAL QG 11 no 100.0 98.8 18.050 18.278 0.228 16 4 no 0.994 0 5
1 62 GLN QB 71 no 100.0 95.8 0.128 0.134 0.006 8 3 no 0.128 0 0
1 62 GLN QE 60 no 60.0 9.8 0.011 0.112 0.101 9 3 no 0.555 0 5
1 62 GLN QG 59 no 50.0 31.9 0.103 0.323 0.220 9 2 no 0.994 0 5
1 63 LEU QB 70 no 60.0 54.2 0.041 0.076 0.035 8 3 no 0.521 0 1
1 63 LEU QD 50 yes 95.0 98.5 2.607 2.647 0.040 10 5 no 0.752 0 1
1 64 LEU QB 58 yes 100.0 97.6 2.432 2.492 0.060 9 2 no 0.098 0 0
1 64 LEU QD 2 no 55.0 59.8 6.817 11.404 4.587 23 8 yes 2.970 64 103
1 65 GLN QB 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 GLN QG 102 no 95.0 94.4 1.025 1.085 0.060 4 1 no 0.951 0 1
1 66 ILE QG 54 yes 100.0 96.6 1.700 1.760 0.060 9 1 yes 1.075 1 1
1 67 LEU QB 53 yes 100.0 99.8 1.791 1.795 0.004 9 1 no 0.098 0 0
1 67 LEU QD 44 no 100.0 99.7 9.500 9.525 0.024 10 3 no 0.604 0 1
1 68 GLN QB 95 no 25.0 77.8 0.050 0.064 0.014 5 1 no 0.303 0 0
1 68 GLN QE 37 yes 95.0 85.1 3.108 3.650 0.543 11 5 yes 1.031 1 1
1 70 LEU QB 90 no 95.0 92.9 0.190 0.204 0.014 6 2 no 0.520 0 1
1 70 LEU QD 57 no 95.0 93.2 1.286 1.380 0.093 9 2 yes 1.097 1 2
1 71 HIS QB 111 no 60.0 91.9 0.596 0.648 0.052 2 0 no 0.719 0 2
1 72 PRO QB 110 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PRO QD 115 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 LEU QB 82 no 85.0 55.4 0.030 0.054 0.024 7 3 no 0.188 0 0
1 74 LEU QD 30 no 60.0 30.9 0.648 2.099 1.451 12 3 yes 1.786 9 18
1 76 ILE QG 76 no 85.0 84.9 0.017 0.020 0.003 7 0 no 0.178 0 0
1 77 ASP QB 49 no 90.0 23.3 0.013 0.057 0.043 10 5 no 0.504 0 1
1 78 GLY QA 100 no 95.0 99.9 1.993 1.994 0.002 4 0 no 0.097 0 0
1 79 LYS QB 23 no 90.0 81.5 2.593 3.183 0.590 13 4 no 0.795 0 5
1 79 LYS QG 51 no 35.0 59.9 1.979 3.305 1.326 10 6 yes 1.828 7 22
1 82 ASN QB 12 yes 95.0 99.0 0.732 0.739 0.007 16 8 no 0.088 0 0
1 82 ASN QD 9 no 85.0 97.7 2.659 2.721 0.063 17 12 no 0.490 0 0
1 83 VAL QG 29 no 35.0 0.1 0.001 1.077 1.076 12 3 yes 1.818 3 8
1 84 GLU QB 68 no 90.0 47.6 0.805 1.692 0.887 8 2 no 0.064 0 0
1 84 GLU QG 36 no 95.0 97.6 0.587 0.601 0.015 11 5 no 0.310 0 0
1 85 PHE QB 48 yes 100.0 71.6 1.938 2.705 0.767 10 4 no 0.098 0 0
1 85 PHE QD 40 no 100.0 99.7 27.551 27.632 0.081 10 1 no 0.098 0 0
1 85 PHE QE 107 no 65.0 97.8 0.339 0.347 0.008 3 1 no 0.096 0 0
1 87 LYS QB 105 no 25.0 23.9 0.002 0.009 0.007 3 0 no 0.214 0 0
1 87 LYS QG 109 no 55.0 4.5 0.004 0.091 0.086 2 0 yes 1.001 1 2
1 88 GLY QA 114 no 70.0 69.2 0.007 0.011 0.003 1 0 no 0.214 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, April 29, 2024 5:46:06 AM GMT (wattos1)