NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
602206 |
2n1v   |
25576 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n1v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.5
_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 12.281
_Stereo_assign_list.Total_e_high_states 524.196
_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 18 GLN QB 68 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.090 0 0
1 18 GLN QE 37 no 100.0 99.1 4.847 4.892 0.045 12 2 no 0.340 0 0
1 21 LYS QB 63 no 0.0 0.0 0.000 0.003 0.003 4 2 no 0.193 0 0
1 22 PRO QB 64 no 95.0 98.7 0.484 0.491 0.006 3 0 no 0.214 0 0
1 22 PRO QD 46 no 40.0 95.5 0.177 0.186 0.008 10 2 no 0.193 0 0
1 27 LEU QB 51 no 35.0 56.0 0.028 0.050 0.022 8 0 no 0.404 0 0
1 27 LEU QD 62 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.347 0 0
1 35 TYR QB 47 no 90.0 99.6 1.224 1.229 0.005 9 0 no 0.142 0 0
1 36 ILE QG 28 no 100.0 98.9 3.022 3.054 0.033 15 2 no 0.201 0 0
1 37 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 38 LEU QB 29 no 100.0 100.0 3.808 3.808 0.001 15 4 no 0.067 0 0
1 39 LYS QB 43 no 100.0 99.9 4.160 4.166 0.006 10 0 no 0.124 0 0
1 39 LYS QG 36 no 100.0 99.0 2.150 2.171 0.022 12 0 no 0.198 0 0
1 40 VAL QG 3 no 100.0 80.2 23.382 29.170 5.788 39 10 no 0.161 0 0
1 43 GLN QB 52 no 100.0 96.5 0.183 0.189 0.007 8 2 no 0.179 0 0
1 43 GLN QE 13 no 100.0 98.7 4.100 4.153 0.053 22 6 no 0.250 0 0
1 44 ASP QB 40 no 100.0 99.8 1.207 1.209 0.002 11 3 no 0.081 0 0
1 46 SER QB 39 no 90.0 87.6 0.459 0.525 0.065 12 5 no 0.410 0 0
1 47 GLU QB 60 no 100.0 90.7 0.143 0.158 0.015 5 0 no 0.237 0 0
1 49 HIS QB 59 no 100.0 99.9 0.338 0.339 0.000 6 0 no 0.057 0 0
1 50 PHE QB 19 no 100.0 99.9 5.017 5.023 0.005 19 6 no 0.115 0 0
1 50 PHE QE 11 yes 100.0 100.0 70.794 70.797 0.004 24 12 no 0.112 0 0
1 52 VAL QG 6 no 100.0 84.3 16.102 19.090 2.988 30 6 no 0.238 0 0
1 54 MET QB 58 no 100.0 100.0 0.584 0.585 0.000 6 0 no 0.055 0 0
1 57 HIS QB 31 no 100.0 100.0 4.089 4.090 0.000 14 1 no 0.042 0 0
1 59 LYS QB 50 no 100.0 100.0 4.025 4.026 0.001 8 0 no 0.125 0 0
1 59 LYS QG 27 no 100.0 98.5 2.052 2.084 0.032 15 1 no 0.218 0 0
1 61 LEU QB 34 no 100.0 99.7 1.507 1.511 0.004 13 3 no 0.083 0 0
1 61 LEU QD 5 no 100.0 93.3 35.128 37.635 2.507 36 11 no 0.112 0 0
1 63 GLU QG 35 no 55.0 91.7 0.330 0.360 0.030 12 0 no 0.250 0 0
1 65 TYR QB 21 no 100.0 99.6 1.066 1.070 0.004 19 8 no 0.115 0 0
1 65 TYR QE 20 no 100.0 100.0 36.223 36.232 0.009 19 8 no 0.132 0 0
1 66 CYS QB 18 no 100.0 99.6 6.033 6.055 0.022 19 4 no 0.151 0 0
1 67 GLN QE 48 no 100.0 99.8 5.940 5.949 0.009 9 1 no 0.278 0 0
1 67 GLN QG 23 no 100.0 99.9 2.831 2.834 0.003 17 2 no 0.165 0 0
1 69 GLN QE 16 no 100.0 95.5 0.995 1.041 0.047 20 4 no 0.246 0 0
1 71 VAL QG 9 no 100.0 100.0 29.583 29.596 0.013 26 7 no 0.154 0 0
1 74 ASN QB 45 no 100.0 100.0 1.947 1.947 0.000 10 2 no 0.015 0 0
1 74 ASN QD 55 no 100.0 99.0 1.388 1.402 0.014 7 2 no 0.251 0 0
1 75 SER QB 24 no 100.0 99.9 3.374 3.377 0.003 17 3 no 0.081 0 0
1 76 LEU QB 30 no 100.0 99.8 3.181 3.187 0.006 15 5 no 0.156 0 0
1 78 PHE QB 22 no 100.0 98.5 2.860 2.905 0.045 18 5 no 0.228 0 0
1 78 PHE QE 66 no 5.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 79 LEU QB 38 no 100.0 100.0 1.972 1.972 0.000 12 4 no 0.000 0 0
1 79 LEU QD 4 no 100.0 99.8 45.254 45.366 0.112 37 10 no 0.258 0 0
1 80 PHE QB 12 no 100.0 99.9 5.588 5.592 0.004 22 5 no 0.106 0 0
1 81 GLU QB 49 no 100.0 99.9 4.286 4.290 0.004 9 3 no 0.079 0 0
1 81 GLU QG 15 no 100.0 99.5 4.875 4.897 0.022 21 6 no 0.193 0 0
1 82 GLY QA 26 no 100.0 99.9 6.446 6.451 0.005 16 6 no 0.115 0 0
1 83 GLN QB 32 no 100.0 100.0 4.739 4.739 0.000 14 6 no 0.037 0 0
1 83 GLN QE 7 no 100.0 99.4 5.768 5.803 0.035 30 13 no 0.221 0 0
1 88 ASN QB 54 no 100.0 100.0 0.361 0.361 0.000 7 1 no 0.012 0 0
1 88 ASN QD 44 no 100.0 98.2 2.447 2.492 0.045 10 1 no 0.244 0 0
1 89 HIS QB 8 no 100.0 100.0 6.456 6.457 0.001 27 4 no 0.085 0 0
1 92 LYS QB 57 no 100.0 99.2 0.385 0.388 0.003 6 0 no 0.104 0 0
1 93 GLU QB 14 no 100.0 99.3 5.306 5.343 0.037 21 2 no 0.273 0 0
1 94 LEU QD 1 no 100.0 99.8 44.789 44.878 0.089 54 13 no 0.274 0 0
1 97 GLU QB 65 no 100.0 100.0 0.483 0.483 0.000 2 0 no 0.012 0 0
1 98 GLU QB 33 no 100.0 99.9 1.702 1.704 0.001 13 1 no 0.086 0 0
1 100 ASP QB 17 no 100.0 97.3 0.733 0.754 0.021 19 0 no 0.220 0 0
1 103 GLU QG 25 no 100.0 99.9 7.584 7.593 0.009 17 4 no 0.150 0 0
1 104 VAL QG 2 no 100.0 100.0 68.017 68.025 0.007 49 12 no 0.100 0 0
1 105 TYR QB 42 no 55.0 97.0 0.307 0.316 0.009 10 0 no 0.289 0 0
1 106 GLN QB 61 no 100.0 100.0 0.144 0.144 0.000 5 2 no 0.000 0 0
1 106 GLN QE 10 no 100.0 99.8 3.331 3.339 0.008 24 6 no 0.156 0 0
1 107 GLU QB 41 no 100.0 100.0 5.231 5.232 0.001 10 0 no 0.061 0 0
1 108 GLN QB 53 no 100.0 99.4 0.939 0.945 0.006 8 3 no 0.143 0 0
1 108 GLN QE 56 no 75.0 35.2 0.012 0.033 0.022 7 5 no 0.246 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 2:13:10 AM GMT (wattos1)