NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
479609 |
2km6   |
16263 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2km6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.456
_Stereo_assign_list.Total_e_high_states 217.677
_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 MET QG 79 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.101 0 0
1 5 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.027 0 0
1 6 PRO QB 99 no 100.0 100.0 1.005 1.006 0.000 2 0 no 0.051 0 0
1 8 LEU QB 47 no 100.0 99.5 0.556 0.559 0.003 10 3 no 0.122 0 0
1 8 LEU QD 78 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 9 GLU QG 49 no 100.0 99.9 3.408 3.410 0.003 10 4 no 0.183 0 0
1 10 TRP QB 30 no 100.0 100.0 1.770 1.770 0.000 12 0 no 0.000 0 0
1 12 LEU QB 37 no 100.0 99.8 1.782 1.785 0.003 12 4 no 0.073 0 0
1 13 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 LEU QB 44 no 100.0 99.8 0.517 0.518 0.001 11 4 no 0.064 0 0
1 15 LEU QD 4 no 100.0 99.9 14.524 14.545 0.021 27 9 no 0.205 0 0
1 16 LEU QB 19 no 100.0 99.9 2.851 2.853 0.002 16 10 no 0.058 0 0
1 16 LEU QD 23 no 100.0 0.0 0.000 0.002 0.002 14 10 no 0.075 0 0
1 17 GLU QG 12 no 100.0 99.6 0.618 0.621 0.003 19 7 no 0.084 0 0
1 18 GLN QB 62 no 100.0 100.0 3.562 3.563 0.001 8 3 no 0.064 0 0
1 18 GLN QE 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 18 GLN QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QB 18 no 100.0 100.0 4.053 4.054 0.001 16 6 no 0.085 0 0
1 19 LEU QD 3 no 100.0 99.8 19.474 19.512 0.038 28 15 no 0.190 0 0
1 20 ASN QB 28 no 100.0 99.9 3.173 3.175 0.002 13 6 no 0.058 0 0
1 20 ASN QD 64 no 100.0 99.8 7.341 7.358 0.018 8 4 no 0.142 0 0
1 23 GLU QB 22 no 100.0 100.0 3.202 3.203 0.001 14 5 no 0.103 0 0
1 24 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 LEU QD 13 no 100.0 100.0 5.766 5.766 0.000 19 9 no 0.049 0 0
1 25 LYS QG 55 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.308 0 0
1 26 SER QB 38 no 100.0 97.8 1.265 1.294 0.029 12 5 no 0.144 0 0
1 27 PHE QB 7 no 100.0 96.8 0.316 0.327 0.011 23 13 no 0.121 0 0
1 28 LYS QB 43 no 100.0 100.0 1.407 1.407 0.000 11 3 no 0.009 0 0
1 28 LYS QD 27 no 100.0 100.0 0.615 0.615 0.000 13 5 no 0.033 0 0
1 28 LYS QE 101 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 28 LYS QG 36 no 100.0 100.0 2.030 2.030 0.000 12 3 no 0.000 0 0
1 29 SER QB 54 no 100.0 98.5 1.593 1.617 0.024 9 2 no 0.144 0 0
1 30 LEU QB 15 no 100.0 99.9 0.978 0.979 0.001 17 7 no 0.067 0 0
1 30 LEU QD 5 no 100.0 100.0 24.466 24.473 0.007 27 17 no 0.113 0 0
1 31 LEU QB 42 no 100.0 99.5 1.153 1.159 0.006 11 3 no 0.085 0 0
1 31 LEU QD 67 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.078 0 0
1 32 TRP QB 40 no 100.0 99.9 1.533 1.534 0.001 11 0 no 0.065 0 0
1 34 PHE QB 25 no 100.0 99.9 6.166 6.174 0.007 13 2 no 0.092 0 0
1 35 PRO QD 60 no 100.0 100.0 0.989 0.990 0.000 8 2 no 0.050 0 0
1 36 LEU QB 35 no 100.0 97.1 0.262 0.269 0.008 12 3 no 0.166 0 0
1 36 LEU QD 32 no 100.0 0.0 0.000 0.006 0.006 12 2 no 0.114 0 0
1 37 GLU QG 58 no 100.0 99.1 1.039 1.049 0.010 8 1 no 0.166 0 0
1 39 VAL QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 40 LEU QB 74 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.078 0 0
1 40 LEU QD 96 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 41 GLN QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 PRO QD 57 no 100.0 98.3 0.356 0.362 0.006 8 1 no 0.122 0 0
1 44 PRO QG 65 no 45.0 96.4 0.035 0.036 0.001 7 3 no 0.074 0 0
1 45 TRP QB 52 no 100.0 100.0 0.942 0.942 0.000 9 0 no 0.000 0 0
1 47 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 VAL QG 29 no 100.0 0.0 0.000 0.004 0.004 12 0 no 0.088 0 0
1 49 GLU QB 39 no 100.0 99.8 1.893 1.897 0.004 11 0 no 0.112 0 0
1 49 GLU QG 16 no 100.0 94.1 0.653 0.693 0.041 16 1 no 0.286 0 0
1 50 GLU QB 92 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.070 0 0
1 52 ASP QB 26 no 100.0 99.6 0.973 0.978 0.004 13 5 no 0.082 0 0
1 53 GLY QA 1 no 100.0 99.4 4.966 4.996 0.029 34 17 no 0.190 0 0
1 54 LYS QG 17 no 100.0 98.6 1.522 1.545 0.022 16 2 no 0.193 0 0
1 55 LYS QB 24 no 100.0 100.0 3.726 3.728 0.001 13 2 no 0.065 0 0
1 55 LYS QD 86 no 100.0 100.0 0.651 0.651 0.000 3 0 no 0.000 0 0
1 55 LYS QG 45 no 100.0 99.5 2.178 2.188 0.010 10 1 no 0.152 0 0
1 56 LEU QB 51 no 100.0 99.8 0.943 0.945 0.001 10 7 no 0.070 0 0
1 56 LEU QD 10 no 100.0 100.0 9.561 9.562 0.001 21 7 no 0.050 0 0
1 58 GLU QG 73 no 100.0 100.0 1.487 1.487 0.000 4 0 no 0.000 0 0
1 59 ILE QG 46 no 100.0 99.9 3.154 3.156 0.002 10 2 no 0.067 0 0
1 60 LEU QB 14 no 100.0 100.0 3.962 3.962 0.000 18 4 no 0.010 0 0
1 60 LEU QD 8 no 100.0 100.0 6.599 6.601 0.002 22 9 no 0.075 0 0
1 61 VAL QG 100 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.073 0 0
1 62 ASN QB 34 no 100.0 99.9 1.904 1.905 0.002 12 3 no 0.101 0 0
1 62 ASN QD 84 no 100.0 99.6 0.308 0.310 0.001 4 3 no 0.101 0 0
1 64 SER QB 72 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.075 0 0
1 66 GLU QB 56 no 100.0 100.0 1.179 1.179 0.000 8 1 no 0.017 0 0
1 67 ASN QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 TRP QB 59 no 100.0 100.0 1.669 1.669 0.000 8 2 no 0.000 0 0
1 69 ILE QG 48 no 100.0 100.0 2.447 2.448 0.000 10 4 no 0.027 0 0
1 70 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 ASN QB 41 no 100.0 100.0 0.627 0.627 0.000 11 2 no 0.047 0 0
1 71 ASN QD 83 no 100.0 99.9 0.266 0.267 0.000 4 2 no 0.057 0 0
1 74 VAL QG 9 no 100.0 100.0 16.437 16.439 0.002 21 6 no 0.073 0 0
1 75 ASN QB 68 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.093 0 0
1 76 ILE QG 21 no 100.0 99.9 0.683 0.684 0.001 14 4 no 0.067 0 0
1 77 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.023 0 0
1 78 GLU QB 90 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.105 0 0
1 79 GLU QB 50 no 100.0 99.6 1.523 1.529 0.005 10 5 no 0.090 0 0
1 79 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 80 MET QB 85 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.005 0 0
1 80 MET QG 33 no 100.0 100.0 1.837 1.837 0.000 12 3 no 0.040 0 0
1 81 ASN QB 63 no 100.0 99.2 0.375 0.378 0.003 8 4 no 0.104 0 0
1 81 ASN QD 70 no 100.0 99.4 0.551 0.554 0.003 5 4 no 0.104 0 0
1 82 LEU QB 6 no 100.0 100.0 5.613 5.614 0.001 26 14 no 0.085 0 0
1 82 LEU QD 11 no 100.0 99.9 9.532 9.545 0.013 20 7 no 0.234 0 0
1 85 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 CYS QB 2 no 100.0 99.6 5.076 5.094 0.018 29 6 no 0.205 0 0
1 87 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 MET QB 88 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.085 0 0
1 88 MET QG 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 92 GLU QB 61 no 100.0 99.1 1.190 1.201 0.011 8 3 no 0.163 0 0
1 92 GLU QG 31 no 100.0 99.1 1.558 1.573 0.014 12 1 no 0.141 0 0
1 93 MET QB 53 no 100.0 99.6 1.827 1.835 0.008 9 2 no 0.139 0 0
1 93 MET QG 20 no 100.0 99.4 1.604 1.614 0.010 15 4 no 0.163 0 0
1 94 MET QG 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.033 0 0
1 98 GLN QE 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 15, 2024 6:35:10 PM GMT (wattos1)