NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
397281 |
1ssu   |
6160 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ssu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_Stereo_assign_list.Swap_count 32
_Stereo_assign_list.Swap_percentage 36.4
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 11.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 202.647
_Stereo_assign_list.Total_e_high_states 696.818
_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 GLN QB 67 no 55.0 59.4 0.001 0.001 0.001 5 2 no 0.061 0 0
1 2 GLN QE 79 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 2 GLN QG 78 no 55.0 59.1 0.001 0.001 0.001 3 3 no 0.061 0 0
1 3 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 3 GLU QG 69 no 5.0 55.3 0.001 0.002 0.001 5 3 no 0.110 0 0
1 4 SER QB 54 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.019 0 0
1 5 CYS QB 22 yes 95.0 71.0 3.641 5.130 1.489 17 8 no 0.125 0 0
1 6 LYS QB 43 no 85.0 88.3 0.002 0.003 0.000 10 4 no 0.046 0 0
1 6 LYS QD 56 no 50.0 96.9 0.141 0.145 0.004 7 3 no 0.092 0 0
1 6 LYS QE 68 no 100.0 100.0 0.021 0.021 0.000 5 3 no 0.271 0 0
1 6 LYS QG 31 no 50.0 84.5 0.129 0.153 0.024 14 8 no 0.271 0 0
1 7 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ARG QB 24 yes 100.0 97.5 0.116 0.119 0.003 17 9 no 0.132 0 0
1 8 ARG QD 25 no 100.0 41.6 0.004 0.009 0.005 16 8 no 0.275 0 0
1 8 ARG QG 49 no 90.0 52.1 0.001 0.002 0.001 9 4 no 0.060 0 0
1 8 ARG QH1 75 no 10.0 100.0 0.018 0.018 0.000 4 3 no 0.000 0 0
1 9 CYS QB 39 yes 100.0 75.3 3.429 4.551 1.122 12 5 no 0.072 0 0
1 11 GLU QB 65 yes 95.0 95.3 0.116 0.121 0.006 5 1 no 0.135 0 0
1 11 GLU QG 50 no 100.0 100.0 0.087 0.087 0.000 8 2 no 0.448 0 0
1 12 GLY QA 52 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.115 0 0
1 13 PHE QB 41 yes 100.0 35.9 0.324 0.901 0.577 11 6 no 0.106 0 0
1 13 PHE QD 3 no 95.0 58.8 59.821 101.717 41.895 30 18 yes 3.049 24 75
1 13 PHE QE 11 no 95.0 74.8 35.232 47.111 11.879 21 15 yes 3.764 5 14
1 14 ASN QB 13 no 100.0 0.0 0.000 0.045 0.045 20 11 no 0.367 0 0
1 14 ASN QD 10 no 10.0 98.8 0.002 0.002 0.000 21 15 no 0.019 0 0
1 15 VAL QG 16 no 100.0 5.6 0.898 15.969 15.071 19 9 no 0.253 0 0
1 16 ASP QB 48 no 100.0 98.8 0.081 0.082 0.001 9 3 no 0.035 0 0
1 17 LYS QB 37 no 100.0 100.0 0.045 0.045 0.000 13 9 no 0.367 0 0
1 17 LYS QD 32 no 100.0 100.0 0.002 0.002 0.000 14 11 no 0.201 0 0
1 17 LYS QE 38 yes 85.0 100.0 0.212 0.212 0.000 13 12 no 0.027 0 0
1 17 LYS QG 5 no 75.0 80.6 0.065 0.081 0.016 26 20 yes 1.036 1 2
1 18 LYS QB 44 yes 100.0 99.9 0.575 0.575 0.001 10 5 no 0.098 0 0
1 18 LYS QD 63 yes 100.0 99.2 1.585 1.597 0.012 6 4 no 0.098 0 0
1 18 LYS QE 86 no 25.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 18 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 12 7 no 0.000 0 0
1 19 CYS QB 33 no 100.0 0.0 0.000 0.010 0.010 13 1 no 0.195 0 0
1 20 GLN QB 30 yes 95.0 54.4 4.099 7.533 3.434 15 9 no 0.186 0 0
1 20 GLN QE 8 yes 75.0 51.8 3.050 5.888 2.838 22 10 yes 2.494 1 2
1 20 GLN QG 12 no 90.0 4.8 0.015 0.317 0.302 20 9 no 0.816 0 8
1 21 CYS QB 47 no 60.0 35.6 1.993 5.594 3.601 9 3 yes 1.554 19 22
1 22 ASP QB 14 no 90.0 38.4 0.088 0.229 0.141 19 6 no 0.054 0 0
1 23 GLU QB 45 yes 100.0 100.0 0.281 0.281 0.000 9 1 no 0.000 0 0
1 23 GLU QG 53 yes 100.0 99.8 2.563 2.568 0.004 7 0 no 0.105 0 0
1 24 LEU QB 7 yes 100.0 9.0 3.096 34.333 31.237 24 17 no 0.478 0 0
1 24 LEU QD 1 no 100.0 32.6 10.850 33.288 22.439 40 23 yes 1.690 3 4
1 25 CYS QB 4 yes 100.0 51.9 3.516 6.768 3.252 27 9 yes 2.660 2 5
1 26 SER QB 46 yes 80.0 60.4 1.338 2.216 0.878 9 2 no 0.073 0 0
1 27 TYR QB 23 yes 100.0 37.5 0.148 0.394 0.246 17 9 no 0.008 0 0
1 27 TYR QD 9 yes 100.0 90.4 67.659 74.807 7.149 22 13 yes 0.723 0 31
1 27 TYR QE 27 yes 100.0 97.3 78.620 80.814 2.194 16 13 no 0.305 0 0
1 28 TYR QB 36 no 100.0 100.0 0.069 0.069 0.000 13 5 no 0.859 0 2
1 28 TYR QD 6 yes 100.0 86.9 55.858 64.252 8.395 24 12 no 0.522 0 1
1 28 TYR QE 29 yes 100.0 100.0 84.299 84.307 0.008 15 9 no 0.127 0 0
1 29 GLN QB 61 yes 100.0 99.8 0.285 0.286 0.001 6 2 no 0.063 0 0
1 29 GLN QE 74 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 29 GLN QG 85 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 30 SER QB 20 yes 85.0 24.3 0.250 1.029 0.779 18 9 no 0.859 0 2
1 31 CYS QB 34 yes 75.0 46.7 0.665 1.423 0.758 13 4 no 0.114 0 0
1 32 CYS QB 19 no 100.0 5.7 0.003 0.052 0.049 18 4 no 0.067 0 0
1 34 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 35 TYR QB 35 yes 100.0 74.7 1.618 2.166 0.548 13 5 no 0.186 0 0
1 35 TYR QD 2 no 75.0 60.8 43.157 71.000 27.844 30 13 yes 4.374 77 129
1 35 TYR QE 21 no 85.0 60.8 17.373 28.566 11.194 18 11 yes 2.969 38 56
1 38 GLU QB 28 yes 100.0 86.1 1.793 2.083 0.290 15 6 no 0.027 0 0
1 38 GLU QG 66 no 15.0 100.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 39 CYS QB 15 yes 100.0 89.4 0.889 0.995 0.106 19 7 no 0.738 0 2
1 40 LYS QB 18 yes 90.0 99.0 0.396 0.400 0.004 19 11 no 0.081 0 0
1 40 LYS QD 64 yes 85.0 30.3 0.849 2.800 1.952 5 1 no 0.048 0 0
1 40 LYS QE 72 no 85.0 99.0 0.032 0.033 0.000 4 2 no 0.563 0 1
1 40 LYS QG 26 no 100.0 0.0 0.000 0.570 0.570 16 9 no 0.014 0 0
1 41 PRO QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QD 17 no 80.0 73.9 0.007 0.009 0.002 19 10 no 0.092 0 0
1 41 PRO QG 59 yes 85.0 29.3 0.111 0.378 0.267 7 4 no 0.143 0 0
1 42 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 42 GLN QE 77 yes 95.0 100.0 0.118 0.118 0.000 3 2 no 0.026 0 0
1 42 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 43 VAL QG 84 no 70.0 100.0 1.831 1.831 0.000 2 1 no 0.026 0 0
1 45 ARG QB 60 yes 100.0 100.0 0.182 0.182 0.000 6 2 no 0.000 0 0
1 45 ARG QD 76 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 45 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 46 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ASP QB 70 yes 90.0 99.9 0.522 0.523 0.000 4 0 no 0.060 0 0
1 48 VAL QG 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 49 PHE QD 62 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 49 PHE QE 73 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 51 MET QB 83 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 51 MET QG 88 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 10:40:01 PM GMT (wattos1)