NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
612382 |
5wqz   |
36037 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5wqz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 5.9
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 18.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 32.062
_Stereo_assign_list.Total_e_high_states 234.999
_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 3 GLN QB 32 no 100.0 80.4 0.964 1.199 0.235 9 4 no 0.278 0 0
1 3 GLN QE 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 4 ASN QB 80 no 100.0 100.0 0.004 0.004 0.000 2 0 no 0.211 0 0
1 5 ARG QB 3 no 100.0 88.1 14.342 16.274 1.932 18 6 no 0.430 0 0
1 6 GLN QB 69 no 100.0 100.0 1.680 1.680 0.000 4 1 no 0.000 0 0
1 6 GLN QE 14 yes 100.0 39.0 0.799 2.049 1.250 13 4 yes 0.996 0 28
1 7 LEU QB 21 no 100.0 100.0 1.260 1.260 0.000 11 3 no 0.000 0 0
1 7 LEU QD 6 no 100.0 96.1 8.276 8.609 0.333 17 7 no 0.546 0 1
1 8 LEU QB 35 no 100.0 96.9 1.023 1.056 0.033 8 1 no 0.251 0 0
1 10 PRO QB 72 no 100.0 100.0 0.848 0.848 0.000 3 0 no 0.000 0 0
1 11 ARG QG 50 no 100.0 82.9 5.772 6.963 1.191 6 1 yes 1.134 18 20
1 15 VAL QG 7 no 100.0 99.5 8.344 8.386 0.042 16 1 no 0.388 0 0
1 17 LEU QB 79 no 100.0 99.5 1.826 1.836 0.010 2 0 no 0.163 0 0
1 17 LEU QD 68 no 100.0 100.0 0.207 0.207 0.000 4 0 no 0.000 0 0
1 21 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 LEU QD 5 no 100.0 99.9 10.521 10.531 0.010 17 4 no 0.209 0 0
1 22 ASP QB 78 no 100.0 100.0 2.948 2.948 0.000 2 0 no 0.056 0 0
1 24 PRO QB 59 no 100.0 49.8 3.611 7.254 3.643 5 2 yes 2.105 22 34
1 25 GLN QE 67 no 100.0 100.0 1.368 1.368 0.000 4 0 no 0.000 0 0
1 26 GLU QB 48 no 100.0 99.8 1.239 1.242 0.003 6 0 no 0.232 0 0
1 27 ASN QB 13 no 100.0 83.2 0.861 1.036 0.174 13 4 no 0.427 0 0
1 27 ASN QD 53 no 100.0 98.9 1.785 1.804 0.020 6 4 no 0.215 0 0
1 28 GLY QA 58 yes 100.0 95.3 3.087 3.241 0.154 5 1 no 0.490 0 0
1 29 LEU QB 85 no 100.0 100.0 0.411 0.411 0.000 1 1 no 0.000 0 0
1 32 GLN QB 15 no 100.0 98.0 3.435 3.505 0.070 13 6 no 0.307 0 0
1 32 GLN QE 41 no 100.0 70.7 2.773 3.924 1.151 7 4 yes 1.328 12 18
1 33 ASP QB 9 no 100.0 100.0 2.870 2.870 0.000 15 2 no 0.000 0 0
1 34 VAL QG 2 no 100.0 95.7 6.337 6.625 0.288 21 7 no 0.868 0 8
1 35 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 35 LEU QD 22 no 100.0 91.9 8.491 9.242 0.751 10 1 yes 1.089 6 20
1 36 LEU QB 23 no 100.0 99.8 2.145 2.149 0.004 10 2 no 0.085 0 0
1 37 GLN QB 16 no 100.0 99.4 1.307 1.314 0.008 13 7 no 0.122 0 0
1 37 GLN QE 4 no 100.0 59.7 4.797 8.037 3.241 18 13 no 0.242 0 0
1 37 GLN QG 24 no 100.0 100.0 0.477 0.477 0.000 10 5 no 0.000 0 0
1 38 TYR QB 33 no 100.0 99.9 1.021 1.022 0.001 8 0 no 0.051 0 0
1 40 GLU QG 38 no 100.0 100.0 3.107 3.107 0.000 7 0 no 0.018 0 0
1 41 LEU QB 60 no 100.0 96.3 2.698 2.803 0.105 5 4 no 0.605 0 2
1 41 LEU QD 8 no 100.0 96.4 9.058 9.395 0.337 15 2 yes 0.718 0 11
1 45 TYR QB 66 yes 95.0 98.6 0.819 0.831 0.011 4 0 no 0.408 0 0
1 50 PRO QB 77 no 5.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 51 ASN QD 39 no 100.0 85.1 7.580 8.909 1.329 7 1 yes 1.452 12 14
1 52 ARG QB 34 no 100.0 64.6 1.773 2.744 0.970 8 1 yes 1.534 8 15
1 54 ASP QB 19 no 100.0 100.0 0.802 0.802 0.000 11 1 no 0.073 0 0
1 55 LEU QB 52 no 100.0 98.1 1.597 1.628 0.031 6 3 no 0.522 0 1
1 64 LYS QB 17 no 100.0 51.2 1.526 2.983 1.457 12 0 yes 1.138 13 40
1 65 GLY QA 56 yes 100.0 98.8 0.525 0.532 0.006 5 0 no 0.149 0 0
1 68 GLY QA 36 no 100.0 84.5 0.458 0.542 0.084 8 2 no 0.366 0 0
1 69 TYR QB 76 no 55.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 70 ASP QB 1 no 100.0 91.5 2.904 3.174 0.270 25 6 no 0.498 0 0
1 72 GLN QB 65 no 75.0 52.4 0.914 1.747 0.832 4 0 yes 0.809 0 32
1 73 LEU QB 31 no 100.0 100.0 1.202 1.202 0.000 9 2 no 0.043 0 0
1 73 LEU QD 18 no 100.0 81.1 1.934 2.384 0.450 11 1 yes 0.597 0 23
1 76 LEU QD 37 no 80.0 68.2 3.268 4.791 1.523 7 0 yes 1.486 13 30
1 77 LYS QB 64 no 100.0 95.6 0.868 0.908 0.040 4 0 no 0.395 0 0
1 78 GLU QB 47 no 100.0 99.5 1.582 1.591 0.008 6 0 no 0.161 0 0
1 79 ASP QB 10 no 100.0 98.9 2.929 2.961 0.032 14 0 no 0.278 0 0
1 81 ARG QB 30 no 100.0 66.5 2.518 3.783 1.266 9 2 yes 1.034 2 20
1 81 ARG QG 83 no 100.0 100.0 0.958 0.958 0.000 1 0 no 0.000 0 0
1 82 LEU QB 29 no 100.0 64.3 1.857 2.889 1.032 9 1 yes 1.054 3 20
1 82 LEU QD 12 no 100.0 57.4 4.474 7.799 3.325 13 3 yes 1.469 34 40
1 83 MET QB 11 no 100.0 99.6 2.546 2.556 0.010 14 1 no 0.222 0 0
1 85 ASN QB 71 yes 100.0 100.0 0.207 0.207 0.000 3 0 no 0.000 0 0
1 85 ASN QD 20 no 100.0 78.9 7.938 10.065 2.127 11 2 no 0.331 0 0
1 86 ASN QB 28 no 100.0 72.0 3.884 5.392 1.508 9 1 yes 1.338 10 36
1 87 CYS QB 82 no 100.0 100.0 0.668 0.668 0.000 1 0 no 0.081 0 0
1 89 LEU QB 27 no 100.0 99.2 1.735 1.749 0.014 9 1 no 0.217 0 0
1 90 PHE QB 57 no 100.0 99.9 1.469 1.471 0.001 5 1 no 0.114 0 0
1 91 ASN QB 49 no 100.0 99.8 0.899 0.900 0.001 6 1 no 0.092 0 0
1 91 ASN QD 81 no 100.0 100.0 0.962 0.962 0.000 2 1 no 0.000 0 0
1 94 GLU QB 26 no 100.0 100.0 0.387 0.387 0.000 9 0 no 0.000 0 0
1 97 TYR QB 46 no 90.0 100.0 0.067 0.067 0.000 6 0 no 0.000 0 0
1 99 ASP QB 63 no 100.0 100.0 0.459 0.459 0.000 4 0 no 0.000 0 0
1 102 ARG QB 25 no 100.0 99.9 4.169 4.172 0.003 9 0 no 0.238 0 0
1 102 ARG QD 75 no 85.0 98.5 1.314 1.335 0.020 2 0 no 0.478 0 0
1 104 PHE QB 45 no 100.0 99.9 1.996 1.997 0.002 6 0 no 0.127 0 0
1 105 GLU QB 62 no 100.0 83.0 0.446 0.538 0.091 4 0 no 0.507 0 1
1 107 PHE QB 44 no 100.0 100.0 2.127 2.127 0.000 6 0 no 0.000 0 0
1 109 MET QB 61 no 100.0 77.4 0.213 0.275 0.062 4 0 no 0.429 0 0
1 111 LYS QB 55 no 100.0 88.1 0.861 0.977 0.116 5 0 no 0.359 0 0
1 113 ASP QB 43 no 100.0 97.8 5.684 5.809 0.125 6 0 no 0.598 0 1
1 115 TYR QB 42 no 100.0 98.2 0.056 0.057 0.001 6 0 no 0.111 0 0
1 117 SER QB 74 no 100.0 100.0 0.906 0.906 0.000 2 0 no 0.000 0 0
1 118 GLN QE 40 no 100.0 98.4 1.662 1.689 0.027 7 3 no 0.251 0 0
1 118 GLN QG 51 no 100.0 92.1 2.019 2.193 0.174 6 2 no 0.594 0 4
1 119 LYS QB 54 no 80.0 39.3 0.080 0.204 0.124 5 0 no 0.903 0 3
stop_
save_
Contact the webmaster for help, if required. Monday, May 13, 2024 4:10:33 PM GMT (wattos1)