NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
432591 |
2jsx   |
15381 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jsx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_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 0.213
_Stereo_assign_list.Total_e_high_states 78.815
_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 4 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 4 ASN QD 69 no 60.0 89.1 0.003 0.003 0.000 3 1 no 0.080 0 0
1 5 TRP QB 58 no 100.0 100.0 0.003 0.003 0.000 5 0 no 0.151 0 0
1 6 GLN QB 65 no 35.0 62.3 0.000 0.000 0.000 4 2 no 0.028 0 0
1 6 GLN QE 60 no 10.0 91.2 0.007 0.008 0.001 5 2 no 0.090 0 0
1 6 GLN QG 34 no 50.0 98.1 0.082 0.083 0.002 13 8 no 0.085 0 0
1 7 VAL QG 23 no 100.0 100.0 6.839 6.839 0.000 17 9 no 0.041 0 0
1 9 SER QB 29 no 95.0 98.9 0.312 0.315 0.003 14 3 no 0.071 0 0
1 10 LEU QB 12 no 15.0 5.0 0.000 0.009 0.008 21 8 no 0.101 0 0
1 10 LEU QD 32 no 100.0 100.0 0.763 0.763 0.000 13 2 no 0.000 0 0
1 11 VAL QG 10 no 100.0 99.9 1.200 1.201 0.001 22 15 no 0.080 0 0
1 12 VAL QG 7 no 100.0 99.5 2.241 2.251 0.010 23 11 no 0.194 0 0
1 13 GLN QB 22 no 100.0 99.9 0.788 0.788 0.001 17 7 no 0.099 0 0
1 13 GLN QE 70 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 15 LYS QB 17 no 100.0 93.0 0.016 0.017 0.001 20 9 no 0.071 0 0
1 15 LYS QG 45 no 90.0 95.4 0.001 0.001 0.000 10 3 no 0.063 0 0
1 18 ARG QB 9 no 100.0 100.0 1.076 1.076 0.000 22 11 no 0.047 0 0
1 18 ARG QG 31 no 75.0 68.0 0.007 0.011 0.004 14 12 no 0.151 0 0
1 19 ILE QG 16 no 95.0 99.8 0.498 0.499 0.001 20 7 no 0.060 0 0
1 22 ILE QG 26 no 100.0 100.0 0.126 0.126 0.000 15 6 no 0.000 0 0
1 23 SER QB 43 no 35.0 98.8 0.038 0.039 0.000 10 2 no 0.045 0 0
1 25 GLN QB 8 no 100.0 95.2 0.368 0.386 0.018 23 13 no 0.202 0 0
1 25 GLN QE 48 no 15.0 99.2 0.009 0.009 0.000 9 5 no 0.027 0 0
1 25 GLN QG 24 no 100.0 95.8 0.149 0.155 0.007 16 6 no 0.190 0 0
1 26 LEU QB 33 no 100.0 99.8 0.031 0.032 0.000 13 5 no 0.152 0 0
1 26 LEU QD 1 no 100.0 100.0 13.283 13.284 0.000 33 14 no 0.021 0 0
1 27 ASN QD 15 no 75.0 99.1 0.505 0.509 0.004 20 5 no 0.132 0 0
1 29 PHE QB 42 no 100.0 100.0 0.032 0.032 0.000 11 7 no 0.210 0 0
1 30 PRO QB 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 PRO QD 49 no 100.0 98.3 0.062 0.063 0.001 8 3 no 0.068 0 0
1 30 PRO QG 68 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 31 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 CYS QB 30 no 60.0 94.8 0.067 0.071 0.004 14 8 no 0.105 0 0
1 33 GLU QG 64 no 55.0 82.7 0.021 0.025 0.004 4 2 no 0.125 0 0
1 34 VAL QG 5 no 100.0 99.9 3.857 3.861 0.005 27 16 no 0.125 0 0
1 36 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 37 SER QB 36 no 100.0 99.9 1.309 1.311 0.002 12 6 no 0.087 0 0
1 38 ASP QB 19 no 95.0 97.9 0.693 0.707 0.015 18 9 no 0.148 0 0
1 40 PRO QB 63 no 100.0 100.0 0.020 0.020 0.000 4 2 no 0.000 0 0
1 40 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 40 PRO QG 71 no 100.0 100.0 0.013 0.013 0.000 3 3 no 0.148 0 0
1 42 GLY QA 6 no 50.0 99.9 0.105 0.106 0.000 23 10 no 0.045 0 0
1 43 GLN QB 47 no 100.0 99.7 0.500 0.501 0.002 9 4 no 0.099 0 0
1 43 GLN QE 50 no 5.0 67.9 0.004 0.006 0.002 8 4 no 0.089 0 0
1 43 GLN QG 40 no 20.0 94.5 0.014 0.015 0.001 11 6 no 0.066 0 0
1 44 LEU QD 3 no 100.0 100.0 1.563 1.564 0.001 29 14 no 0.045 0 0
1 45 ILE QG 46 no 90.0 99.5 0.140 0.141 0.001 9 2 no 0.054 0 0
1 46 VAL QG 14 no 100.0 99.8 5.589 5.597 0.009 21 16 no 0.142 0 0
1 47 VAL QG 18 no 95.0 100.0 0.324 0.324 0.000 20 13 no 0.032 0 0
1 48 VAL QG 11 no 100.0 100.0 1.808 1.808 0.000 22 17 no 0.032 0 0
1 51 GLU QB 51 no 95.0 99.9 1.810 1.811 0.001 7 0 no 0.063 0 0
1 51 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 ASP QB 57 no 40.0 100.0 0.067 0.067 0.000 5 0 no 0.021 0 0
1 54 GLU QB 41 no 45.0 95.9 0.062 0.065 0.003 11 7 no 0.154 0 0
1 54 GLU QG 59 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.051 0 0
1 56 LEU QB 27 no 20.0 99.7 0.003 0.003 0.000 15 7 no 0.012 0 0
1 56 LEU QD 4 no 100.0 100.0 2.692 2.692 0.000 28 9 no 0.024 0 0
1 57 ILE QG 37 no 40.0 98.0 0.008 0.008 0.000 11 0 no 0.040 0 0
1 58 GLN QG 56 no 15.0 87.6 0.015 0.017 0.002 6 1 no 0.136 0 0
1 60 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 14 3 no 0.000 0 0
1 61 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 SER QB 20 no 50.0 96.5 0.456 0.472 0.016 17 2 no 0.143 0 0
1 63 VAL QG 13 no 100.0 100.0 3.244 3.244 0.000 21 10 no 0.032 0 0
1 64 ARG QG 55 no 10.0 100.0 0.002 0.002 0.000 7 2 no 0.000 0 0
1 65 ASN QB 39 no 100.0 100.0 3.892 3.894 0.002 11 5 no 0.055 0 0
1 65 ASN QD 44 no 100.0 100.0 0.000 0.000 0.000 10 3 no 0.044 0 0
1 66 VAL QG 2 no 100.0 99.8 14.374 14.396 0.022 32 18 no 0.277 0 0
1 67 GLU QB 61 no 80.0 94.5 0.269 0.285 0.016 5 4 no 0.202 0 0
1 67 GLU QG 53 no 75.0 96.9 0.878 0.906 0.028 7 1 no 0.277 0 0
1 68 GLY QA 25 no 100.0 99.3 0.293 0.295 0.002 15 4 no 0.151 0 0
1 70 LEU QB 21 no 100.0 99.9 0.621 0.621 0.001 17 5 no 0.099 0 0
1 73 SER QB 38 no 80.0 92.3 0.052 0.056 0.004 11 3 no 0.120 0 0
1 74 LEU QD 35 no 100.0 100.0 2.585 2.586 0.001 12 3 no 0.061 0 0
1 76 TYR QB 54 no 50.0 99.2 0.365 0.368 0.003 7 2 no 0.127 0 0
1 81 GLU QB 67 no 10.0 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 82 GLN QB 66 no 15.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 83 GLY QA 72 no 50.0 99.3 0.045 0.045 0.000 2 0 no 0.056 0 0
1 87 PRO QB 75 no 100.0 99.8 1.955 1.958 0.003 2 1 no 0.125 0 0
1 87 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 PRO QG 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 88 ARG QG 80 no 55.0 99.7 0.449 0.450 0.001 1 1 no 0.125 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 17, 2024 5:07:36 PM GMT (wattos1)