NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
640445 |
6e98   |
30504 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6e98
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 99
_Stereo_assign_list.Swap_count 33
_Stereo_assign_list.Swap_percentage 33.3
_Stereo_assign_list.Deassign_count 21
_Stereo_assign_list.Deassign_percentage 21.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 39.876
_Stereo_assign_list.Total_e_high_states 332.319
_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 SER QB 98 no 50.0 12.4 0.006 0.045 0.039 2 0 no 0.317 0 0
1 3 TRP QB 57 no 65.0 68.0 0.008 0.011 0.004 9 0 no 0.108 0 0
1 4 GLY QA 95 no 90.0 92.2 0.090 0.097 0.008 3 0 no 0.853 0 3
1 5 GLN QB 61 no 50.0 4.6 0.003 0.061 0.058 9 3 no 0.371 0 0
1 5 GLN QE 96 no 25.0 100.0 0.013 0.013 0.000 3 3 no 0.000 0 0
1 5 GLN QG 84 no 85.0 45.3 0.091 0.201 0.110 6 4 no 0.535 0 2
1 6 CYS QB 49 yes 80.0 79.0 0.747 0.945 0.198 11 4 yes 1.336 2 3
1 7 SER QB 99 no 80.0 42.9 0.019 0.045 0.026 1 0 no 0.365 0 0
1 9 GLY QA 77 no 65.0 96.0 0.015 0.015 0.001 6 0 no 0.071 0 0
1 10 SER QB 68 yes 95.0 91.3 0.264 0.289 0.025 8 3 no 0.257 0 0
1 11 ILE QG 22 yes 100.0 79.1 0.123 0.155 0.032 16 4 no 0.308 0 0
1 12 GLN QB 39 yes 100.0 88.9 5.882 6.613 0.732 13 6 no 0.337 0 0
1 12 GLN QE 44 no 95.0 60.4 1.058 1.752 0.694 12 10 yes 1.683 2 6
1 12 GLN QG 64 yes 90.0 87.6 1.651 1.886 0.234 9 4 yes 1.009 1 4
1 13 CYS QB 12 yes 100.0 72.6 5.757 7.925 2.168 18 7 yes 1.513 5 12
1 14 CYS QB 31 yes 100.0 99.8 3.004 3.009 0.005 14 4 no 0.130 0 0
1 15 GLN QB 71 yes 100.0 99.2 3.045 3.071 0.026 8 5 no 0.190 0 0
1 15 GLN QE 70 no 100.0 43.6 0.074 0.170 0.096 8 5 no 0.125 0 0
1 15 GLN QG 24 yes 100.0 76.7 6.126 7.982 1.856 16 12 no 0.541 0 1
1 16 ASN QB 27 yes 95.0 90.4 2.047 2.263 0.216 15 8 yes 1.279 1 4
1 16 ASN QD 76 yes 100.0 99.8 2.942 2.947 0.005 7 7 no 0.123 0 0
1 17 VAL QG 21 no 100.0 100.0 19.080 19.082 0.002 16 4 no 0.075 0 0
1 18 VAL QG 2 no 100.0 92.3 21.710 23.517 1.807 29 15 no 0.898 0 2
1 19 PRO QB 6 no 100.0 100.0 1.338 1.338 0.000 20 11 no 0.027 0 0
1 19 PRO QD 18 no 100.0 100.0 1.774 1.774 0.000 17 13 no 0.036 0 0
1 19 PRO QG 33 no 100.0 100.0 1.147 1.147 0.000 14 10 no 0.000 0 0
1 20 GLY QA 5 yes 100.0 100.0 4.307 4.308 0.002 20 8 no 0.068 0 0
1 21 ASP QB 73 no 100.0 88.3 0.036 0.041 0.005 7 2 no 0.310 0 0
1 22 SER QB 3 yes 100.0 96.6 1.383 1.431 0.048 22 8 no 0.178 0 0
1 23 ASP QB 90 no 95.0 81.2 0.076 0.094 0.018 4 0 no 0.367 0 0
1 24 LEU QB 38 yes 100.0 100.0 1.965 1.966 0.001 13 6 no 0.027 0 0
1 24 LEU QD 48 no 80.0 74.7 2.540 3.399 0.859 11 4 yes 1.751 8 8
1 25 GLY QA 9 no 100.0 100.0 3.338 3.339 0.000 19 8 no 0.046 0 0
1 27 LEU QB 66 no 45.0 0.6 0.000 0.080 0.079 8 1 no 0.301 0 0
1 27 LEU QD 79 no 100.0 89.6 0.086 0.096 0.010 6 1 no 0.431 0 0
1 28 LEU QB 47 no 100.0 99.6 0.647 0.650 0.003 11 4 no 0.064 0 0
1 28 LEU QD 36 no 100.0 98.5 12.090 12.277 0.187 13 5 no 0.839 0 6
1 29 LEU QB 15 no 100.0 99.2 1.093 1.101 0.009 17 5 no 0.115 0 0
1 29 LEU QD 11 no 100.0 99.8 6.587 6.600 0.013 18 7 no 0.152 0 0
1 30 ASP QB 56 no 100.0 92.9 0.097 0.105 0.007 9 0 no 0.349 0 0
1 31 GLU QB 46 no 85.0 69.0 0.048 0.070 0.022 11 3 no 0.201 0 0
1 31 GLU QG 67 no 60.0 46.0 0.108 0.236 0.127 8 3 no 0.604 0 5
1 32 LEU QB 20 no 100.0 95.1 2.662 2.799 0.138 16 4 no 0.110 0 0
1 32 LEU QD 86 yes 100.0 100.0 2.258 2.258 0.000 5 2 no 0.046 0 0
1 33 GLY QA 94 yes 100.0 100.0 1.968 1.968 0.000 3 0 no 0.015 0 0
1 34 ILE QG 30 no 100.0 61.5 1.835 2.985 1.150 14 3 yes 1.464 12 14
1 35 VAL QG 85 no 65.0 50.1 0.598 1.194 0.596 5 0 yes 1.092 5 14
1 36 LEU QB 14 no 50.0 51.6 0.211 0.410 0.198 17 5 yes 0.801 0 10
1 36 LEU QD 52 no 50.0 45.3 0.686 1.514 0.827 10 4 yes 1.553 11 22
1 37 GLU QB 75 no 70.0 79.3 0.987 1.245 0.258 7 3 yes 1.088 14 31
1 37 GLU QG 80 no 90.0 55.4 0.002 0.003 0.002 6 2 no 0.141 0 0
1 38 ASP QB 74 no 80.0 91.2 0.753 0.825 0.073 7 3 no 0.520 0 2
1 39 PRO QB 40 no 100.0 99.8 3.764 3.773 0.009 13 9 no 0.310 0 0
1 39 PRO QD 23 yes 100.0 99.9 1.501 1.503 0.002 16 8 no 0.019 0 0
1 39 PRO QG 54 yes 100.0 100.0 1.168 1.168 0.000 10 6 no 0.002 0 0
1 41 VAL QG 8 no 100.0 93.8 4.157 4.431 0.273 19 6 no 0.520 0 2
1 42 LEU QB 32 no 100.0 100.0 0.977 0.977 0.000 14 5 yes 1.434 6 10
1 42 LEU QD 10 no 100.0 99.4 34.307 34.531 0.223 19 10 no 0.085 0 0
1 43 ILE QG 4 yes 100.0 60.3 0.609 1.010 0.400 20 6 no 0.068 0 0
1 44 GLY QA 35 no 100.0 98.0 0.723 0.737 0.014 13 4 no 0.137 0 0
1 45 ASP QB 87 no 70.0 92.7 3.162 3.413 0.250 5 3 no 0.839 0 6
1 46 GLY QA 13 no 100.0 21.0 1.802 8.601 6.799 18 11 no 0.541 0 1
1 47 CYS QB 42 yes 100.0 99.6 3.664 3.678 0.013 12 4 yes 1.286 2 2
1 48 ASP QB 53 no 60.0 37.1 0.569 1.532 0.964 10 5 yes 1.328 3 18
1 49 PRO QB 17 yes 100.0 99.5 1.664 1.672 0.008 17 9 no 0.102 0 0
1 49 PRO QD 28 no 100.0 20.8 0.219 1.053 0.834 15 11 yes 0.928 0 24
1 49 PRO QG 69 no 100.0 99.9 0.035 0.035 0.000 8 5 no 0.015 0 0
1 50 ILE QG 7 yes 90.0 78.6 1.620 2.062 0.442 19 5 no 0.451 0 0
1 52 VAL QG 72 no 100.0 97.2 0.688 0.708 0.020 7 0 no 0.280 0 0
1 55 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 SER QB 93 no 55.0 20.3 0.000 0.001 0.001 3 0 no 0.047 0 0
1 57 ASP QB 89 no 60.0 48.6 0.028 0.057 0.029 4 0 no 0.332 0 0
1 59 CYS QB 60 yes 90.0 95.5 3.061 3.205 0.143 9 3 yes 1.210 1 4
1 60 SER QB 88 no 30.0 0.5 0.000 0.010 0.010 4 0 no 0.156 0 0
1 64 VAL QG 1 no 100.0 96.5 59.167 61.301 2.135 30 8 no 0.679 0 2
1 65 CYS QB 37 no 100.0 25.8 0.864 3.354 2.489 13 6 no 0.094 0 0
1 66 CYS QB 34 yes 95.0 96.8 0.285 0.294 0.009 13 0 no 0.330 0 0
1 67 SER QB 91 no 50.0 54.3 0.921 1.695 0.774 4 1 yes 1.656 10 10
1 68 ASP QB 55 no 100.0 100.0 0.019 0.019 0.000 9 0 no 0.381 0 0
1 69 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 69 ASN QD 82 no 65.0 97.6 0.200 0.205 0.005 6 4 no 0.251 0 0
1 70 ASN QB 63 no 70.0 55.4 0.017 0.031 0.014 9 4 no 0.233 0 0
1 70 ASN QD 92 no 100.0 100.0 0.022 0.022 0.000 4 4 no 0.233 0 0
1 71 VAL QG 59 no 85.0 90.7 7.246 7.987 0.741 9 3 yes 1.582 3 6
1 72 SER QB 78 no 70.0 74.3 1.517 2.043 0.526 6 1 yes 1.239 8 33
1 73 GLY QA 58 no 100.0 97.0 0.785 0.809 0.024 9 3 no 0.184 0 0
1 74 VAL QG 16 yes 100.0 99.1 4.547 4.587 0.039 17 6 no 0.184 0 0
1 75 ILE QG 29 no 100.0 96.6 1.962 2.031 0.069 14 1 no 0.266 0 0
1 77 ILE QG 41 no 100.0 100.0 0.838 0.838 0.000 12 0 no 0.027 0 0
1 78 GLY QA 26 yes 100.0 75.6 5.018 6.638 1.620 15 5 yes 1.828 10 10
1 79 CYS QB 62 yes 75.0 35.1 0.311 0.887 0.576 9 4 no 0.739 0 3
1 80 LEU QB 43 yes 100.0 99.6 5.176 5.196 0.020 12 8 no 0.166 0 0
1 80 LEU QD 65 yes 100.0 100.0 5.864 5.866 0.002 9 6 no 0.064 0 0
1 81 PRO QB 50 yes 100.0 70.6 0.366 0.518 0.152 11 7 no 0.084 0 0
1 81 PRO QD 25 yes 100.0 10.0 0.784 7.827 7.043 16 13 no 0.166 0 0
1 81 PRO QG 51 yes 100.0 98.5 0.193 0.196 0.003 11 9 no 0.064 0 0
1 82 VAL QG 19 yes 100.0 99.9 6.978 6.981 0.004 16 4 no 0.147 0 0
1 84 LEU QB 81 no 100.0 98.1 0.515 0.525 0.010 6 3 no 0.133 0 0
1 84 LEU QD 45 no 80.0 78.3 0.757 0.966 0.210 11 3 yes 1.026 3 4
stop_
save_
Contact the webmaster for help, if required. Saturday, April 27, 2024 11:03:40 PM GMT (wattos1)