NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
616526 |
5vey   |
30275 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5vey
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.8
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.847
_Stereo_assign_list.Total_e_high_states 205.766
_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 17 VAL QG 18 no 100.0 100.0 0.958 0.958 0.000 14 0 no 0.000 0 0
1 20 VAL QG 2 no 95.0 100.0 0.169 0.169 0.000 21 1 no 0.000 0 0
1 21 LEU QD 8 no 100.0 100.0 0.289 0.289 0.000 16 1 no 0.000 0 0
1 24 VAL QG 7 no 100.0 100.0 1.141 1.141 0.000 16 0 no 0.000 0 0
1 29 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 VAL QG 17 no 100.0 100.0 0.335 0.335 0.000 14 0 no 0.021 0 0
1 56 LEU QD 21 no 60.0 100.0 0.107 0.107 0.000 14 2 no 0.000 0 0
1 60 ASN QB 114 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.116 0 0
1 74 VAL QG 26 no 100.0 100.0 0.831 0.831 0.000 13 1 no 0.000 0 0
1 76 LEU QD 89 no 100.0 100.0 1.121 1.121 0.000 5 2 no 0.000 0 0
1 77 LEU QD 41 no 95.0 100.0 0.360 0.360 0.000 11 0 no 0.000 0 0
1 78 LEU QD 34 no 100.0 100.0 1.680 1.680 0.000 12 2 no 0.000 0 0
1 80 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LEU QD 84 no 30.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 87 VAL QG 95 no 95.0 100.0 0.141 0.141 0.000 4 1 no 0.000 0 0
1 94 VAL QG 20 no 100.0 100.0 5.579 5.579 0.000 14 1 no 0.000 0 0
1 107 SER QB 112 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.100 0 0
1 112 LEU QD 54 no 35.0 100.0 0.018 0.018 0.000 9 1 no 0.000 0 0
1 116 VAL QG 44 no 5.0 100.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 119 VAL QG 47 no 100.0 100.0 0.159 0.159 0.000 10 1 no 0.000 0 0
1 122 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 123 LEU QD 46 no 100.0 100.0 1.349 1.349 0.000 10 1 no 0.000 0 0
1 128 TYR QB 111 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.051 0 0
1 132 VAL QG 19 no 95.0 100.0 0.083 0.083 0.000 14 1 no 0.000 0 0
1 133 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 VAL QG 11 no 95.0 99.8 0.151 0.152 0.000 16 3 no 0.052 0 0
1 140 LEU QD 25 no 100.0 100.0 0.799 0.799 0.000 13 1 no 0.000 0 0
1 143 VAL QG 27 no 100.0 100.0 0.599 0.599 0.000 13 2 no 0.000 0 0
1 144 LEU QD 58 no 100.0 100.0 0.464 0.464 0.000 8 0 no 0.000 0 0
1 147 LEU QD 77 no 35.0 100.0 0.005 0.005 0.000 6 2 no 0.000 0 0
1 152 LEU QD 29 no 100.0 100.0 1.295 1.295 0.000 13 3 no 0.000 0 0
1 154 LEU QD 75 no 5.0 99.1 0.032 0.033 0.000 6 1 no 0.055 0 0
1 172 LEU QD 42 no 100.0 100.0 2.777 2.777 0.000 11 1 no 0.000 0 0
1 174 LEU QD 91 no 50.0 100.0 0.036 0.036 0.000 4 0 no 0.000 0 0
1 182 LEU QD 104 no 95.0 7.3 0.000 0.000 0.000 3 1 no 0.055 0 0
1 185 LEU QD 22 no 30.0 100.0 0.006 0.006 0.000 14 3 no 0.000 0 0
1 186 LEU QD 10 no 100.0 100.0 0.293 0.293 0.000 16 3 no 0.020 0 0
1 189 VAL QG 43 no 100.0 100.0 0.629 0.629 0.000 11 2 no 0.000 0 0
2 5 VAL QG 3 no 100.0 100.0 3.580 3.580 0.000 20 2 no 0.000 0 0
2 8 LEU QB 97 yes 100.0 74.0 3.550 4.798 1.248 4 3 yes 1.535 11 20
2 8 LEU QD 12 no 100.0 100.0 6.484 6.484 0.000 16 6 no 0.000 0 0
2 15 LEU QD 5 no 100.0 100.0 0.404 0.404 0.000 19 4 no 0.000 0 0
2 17 VAL QG 9 no 100.0 100.0 0.577 0.577 0.000 16 2 no 0.000 0 0
2 26 VAL QG 30 no 100.0 100.0 0.101 0.101 0.000 13 6 no 0.000 0 0
2 42 ARG QB 119 no 70.0 73.4 0.035 0.047 0.013 2 2 no 0.495 0 0
2 42 ARG QD 103 no 60.0 99.0 0.251 0.253 0.002 3 1 no 0.127 0 0
2 42 ARG QG 126 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 43 LEU QD 24 no 45.0 99.6 0.026 0.027 0.000 14 4 no 0.034 0 0
2 47 GLY QA 64 no 80.0 45.6 0.002 0.004 0.002 8 5 no 0.129 0 0
2 49 GLN QB 125 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 49 GLN QG 118 no 25.0 100.0 0.013 0.013 0.000 2 2 no 0.000 0 0
2 50 LEU QD 15 no 85.0 100.0 0.036 0.036 0.000 15 2 no 0.000 0 0
2 56 LEU QD 68 no 100.0 100.0 0.276 0.276 0.000 7 1 no 0.000 0 0
2 67 LEU QD 51 no 5.0 93.5 0.000 0.000 0.000 10 3 no 0.004 0 0
2 68 HIS QB 117 no 100.0 100.0 0.044 0.044 0.000 2 1 no 0.277 0 0
2 69 LEU QD 33 no 100.0 100.0 1.047 1.047 0.000 12 0 no 0.000 0 0
2 70 VAL QG 4 no 100.0 100.0 1.395 1.396 0.001 19 4 no 0.058 0 0
2 71 LEU QD 53 no 10.0 100.0 0.004 0.004 0.000 9 0 no 0.000 0 0
2 73 LEU QB 105 no 100.0 98.1 0.626 0.638 0.012 3 2 no 0.269 0 0
2 73 LEU QD 59 no 100.0 100.0 1.885 1.885 0.000 8 1 no 0.000 0 0
3 1 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 2 HIS QB 108 no 5.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
3 3 MET QG 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 4 ASP QB 96 no 5.0 18.1 0.000 0.000 0.000 4 3 no 0.042 0 0
3 5 PRO QB 63 no 100.0 99.8 1.565 1.568 0.003 8 5 no 0.243 0 0
3 5 PRO QD 61 no 90.0 93.1 0.033 0.035 0.002 8 4 no 0.208 0 0
3 5 PRO QG 94 no 100.0 100.0 0.592 0.592 0.000 4 1 no 0.067 0 0
3 6 VAL QG 23 no 100.0 100.0 0.912 0.912 0.000 14 4 no 0.000 0 0
3 7 LEU QB 76 no 100.0 100.0 3.056 3.056 0.000 6 2 no 0.000 0 0
3 7 LEU QD 74 no 100.0 100.0 0.359 0.359 0.000 6 1 no 0.000 0 0
3 8 ARG QB 38 no 100.0 99.9 8.454 8.462 0.007 12 6 no 0.243 0 0
3 8 ARG QD 107 no 60.0 99.0 0.094 0.095 0.001 2 0 no 0.066 0 0
3 8 ARG QG 102 no 100.0 100.0 2.390 2.391 0.001 3 1 no 0.095 0 0
3 9 GLU QB 72 no 100.0 100.0 1.749 1.749 0.000 7 3 no 0.000 0 0
3 9 GLU QG 73 no 100.0 100.0 4.770 4.770 0.000 7 4 no 0.026 0 0
3 10 MET QB 37 no 100.0 100.0 1.777 1.778 0.001 12 6 no 0.089 0 0
3 10 MET QG 79 no 100.0 100.0 1.892 1.892 0.000 6 3 no 0.000 0 0
3 11 GLU QB 62 no 100.0 100.0 4.132 4.132 0.001 8 5 no 0.095 0 0
3 11 GLU QG 66 no 100.0 100.0 5.233 5.234 0.001 8 6 no 0.089 0 0
3 12 GLN QB 93 no 100.0 100.0 2.443 2.443 0.000 4 1 no 0.000 0 0
3 12 GLN QG 81 no 100.0 100.0 4.169 4.170 0.000 6 4 no 0.085 0 0
3 13 LYS QB 56 no 100.0 100.0 2.544 2.544 0.000 9 2 no 0.000 0 0
3 13 LYS QD 92 no 100.0 100.0 1.778 1.778 0.000 4 1 no 0.058 0 0
3 13 LYS QG 101 no 100.0 100.0 2.767 2.767 0.000 3 1 no 0.000 0 0
3 14 LEU QB 57 no 100.0 100.0 2.650 2.651 0.001 9 5 no 0.101 0 0
3 14 LEU QD 45 no 100.0 100.0 2.356 2.356 0.000 11 5 no 0.000 0 0
3 15 GLN QB 39 no 100.0 100.0 3.744 3.744 0.001 12 7 no 0.076 0 0
3 15 GLN QG 124 no 60.0 98.8 0.070 0.071 0.001 1 1 no 0.101 0 0
3 16 GLN QB 50 no 100.0 99.9 5.436 5.442 0.006 10 3 no 0.185 0 0
3 16 GLN QG 80 no 100.0 100.0 2.572 2.573 0.000 6 4 no 0.083 0 0
3 17 GLU QB 14 no 100.0 100.0 7.170 7.171 0.001 16 8 no 0.094 0 0
3 17 GLU QG 6 no 100.0 99.6 4.864 4.884 0.020 17 11 no 0.312 0 0
3 18 GLU QB 36 no 100.0 100.0 2.134 2.134 0.000 12 6 no 0.026 0 0
3 18 GLU QG 40 no 100.0 99.5 5.873 5.904 0.031 12 8 no 0.316 0 0
3 19 GLU QB 32 no 100.0 100.0 5.670 5.671 0.001 13 7 no 0.076 0 0
3 19 GLU QG 100 no 100.0 99.0 0.271 0.273 0.003 3 1 no 0.140 0 0
3 20 ASP QB 1 no 100.0 98.7 5.551 5.623 0.072 22 12 no 0.277 0 0
3 21 ARG QB 31 no 100.0 99.8 2.315 2.320 0.005 13 7 no 0.104 0 0
3 21 ARG QD 82 no 100.0 96.1 1.683 1.751 0.068 6 5 no 0.316 0 0
3 21 ARG QG 16 no 100.0 99.7 4.762 4.775 0.013 15 10 no 0.215 0 0
3 22 GLN QB 35 no 100.0 99.9 5.047 5.052 0.005 12 5 no 0.139 0 0
3 22 GLN QG 65 no 100.0 99.9 3.827 3.832 0.005 8 6 no 0.104 0 0
3 23 LEU QB 52 no 100.0 100.0 2.863 2.863 0.000 10 4 no 0.047 0 0
3 23 LEU QD 28 no 100.0 100.0 5.301 5.301 0.000 13 3 no 0.000 0 0
3 25 LEU QB 60 no 100.0 100.0 6.096 6.096 0.000 8 4 no 0.023 0 0
3 25 LEU QD 49 no 100.0 100.0 1.874 1.874 0.000 10 3 no 0.000 0 0
3 26 GLN QB 98 no 100.0 100.0 0.638 0.638 0.000 3 0 no 0.000 0 0
3 26 GLN QG 90 no 100.0 100.0 2.901 2.901 0.000 5 3 no 0.023 0 0
3 27 LEU QB 55 no 100.0 94.1 0.761 0.808 0.047 9 2 no 0.495 0 0
3 27 LEU QD 13 no 100.0 100.0 0.988 0.988 0.000 16 7 no 0.017 0 0
3 28 GLN QB 71 no 100.0 100.0 0.997 0.997 0.000 7 3 no 0.119 0 0
3 28 GLN QG 88 no 100.0 97.3 8.019 8.239 0.220 5 2 no 0.657 0 9
3 29 ARG QB 87 no 100.0 100.0 0.872 0.872 0.000 5 2 no 0.036 0 0
3 29 ARG QD 83 no 65.0 97.6 0.078 0.080 0.002 5 0 no 0.109 0 0
3 29 ARG QG 70 no 100.0 100.0 1.559 1.559 0.000 7 2 no 0.003 0 0
3 30 MET QB 78 no 100.0 100.0 0.778 0.778 0.000 6 3 no 0.000 0 0
3 30 MET QG 99 no 100.0 100.0 1.177 1.177 0.000 3 1 no 0.000 0 0
3 31 PHE QB 48 no 100.0 99.9 1.869 1.870 0.001 10 3 no 0.119 0 0
3 32 ASP QB 86 no 100.0 100.0 3.717 3.717 0.000 5 2 no 0.036 0 0
3 33 ASN QB 69 no 100.0 100.0 1.787 1.787 0.000 7 2 no 0.090 0 0
3 34 GLU QB 106 no 100.0 100.0 1.558 1.558 0.000 2 0 no 0.036 0 0
3 34 GLU QG 85 no 95.0 99.6 0.129 0.129 0.000 5 2 no 0.090 0 0
3 35 ARG QB 122 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 35 ARG QD 116 no 75.0 98.3 1.454 1.478 0.025 2 1 no 0.377 0 0
3 36 ARG QB 121 no 95.0 1.3 0.000 0.001 0.001 1 0 no 0.141 0 0
3 36 ARG QG 120 no 15.0 96.8 0.052 0.053 0.002 1 0 no 0.150 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 17, 2024 1:13:16 PM GMT (wattos1)