NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
563175 |
2lxt   |
18695 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lxt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_Stereo_assign_list.Swap_count 29
_Stereo_assign_list.Swap_percentage 42.0
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 18.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 10.367
_Stereo_assign_list.Total_e_high_states 151.244
_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 1 GLY QA 54 no 70.0 72.2 0.644 0.892 0.248 3 0 yes 1.247 13 14
1 3 ARG QG 68 no 70.0 18.7 0.144 0.770 0.626 2 0 yes 0.957 0 20
1 4 LYS QB 29 no 55.0 50.2 0.165 0.329 0.164 5 0 yes 1.344 1 3
1 9 HIS QB 44 yes 90.0 93.0 0.904 0.973 0.068 4 1 no 0.777 0 3
1 10 VAL QG 11 no 100.0 95.8 10.932 11.416 0.484 13 3 no 0.534 0 1
1 12 GLN QB 67 yes 100.0 98.4 2.346 2.385 0.039 2 0 no 0.205 0 0
1 12 GLN QE 66 yes 100.0 95.1 1.261 1.325 0.064 2 0 no 0.257 0 0
1 14 LEU QB 23 no 85.0 70.1 0.352 0.502 0.150 6 2 no 0.801 0 5
1 14 LEU QD 9 no 100.0 99.0 14.879 15.036 0.157 14 6 no 0.073 0 0
1 17 HIS QB 56 yes 100.0 100.0 1.155 1.155 0.000 3 1 no 0.021 0 0
1 18 LEU QD 14 no 100.0 66.9 1.444 2.161 0.716 11 3 yes 0.817 0 20
1 19 VAL QG 13 no 100.0 96.1 1.430 1.488 0.058 12 2 no 0.484 0 0
1 22 LEU QB 32 yes 100.0 97.6 1.022 1.047 0.025 5 2 no 0.245 0 0
1 22 LEU QD 1 no 100.0 94.0 5.615 5.971 0.356 22 7 no 0.191 0 0
1 23 VAL QG 8 no 100.0 99.9 3.601 3.604 0.003 14 4 no 0.213 0 0
1 24 GLN QB 41 yes 100.0 97.2 2.609 2.683 0.074 4 0 no 0.243 0 0
1 24 GLN QE 65 yes 100.0 74.8 0.566 0.756 0.191 2 0 yes 0.592 0 13
1 28 PRO QB 31 no 100.0 99.9 2.289 2.291 0.002 5 2 no 0.053 0 0
1 28 PRO QD 57 no 100.0 97.7 0.078 0.080 0.002 3 2 no 0.053 0 0
1 31 ASP QB 64 yes 85.0 77.9 0.123 0.158 0.035 2 0 no 0.374 0 0
1 35 LEU QD 19 no 100.0 99.7 4.454 4.466 0.013 7 0 no 0.148 0 0
1 36 LYS QB 40 yes 100.0 100.0 0.809 0.809 0.000 4 0 no 0.036 0 0
1 37 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 39 ARG QD 63 yes 75.0 65.2 0.159 0.244 0.085 2 0 no 0.839 0 3
1 43 LEU QB 43 yes 100.0 100.0 1.900 1.900 0.000 4 1 no 0.066 0 0
1 43 LEU QD 4 no 100.0 93.7 3.680 3.929 0.249 17 4 no 0.187 0 0
1 44 VAL QG 10 no 100.0 65.9 1.721 2.610 0.890 13 3 yes 1.040 1 20
1 50 VAL QG 3 no 100.0 99.7 2.506 2.513 0.008 17 3 no 0.201 0 0
1 51 GLU QB 55 no 95.0 97.0 0.448 0.462 0.014 3 1 no 0.484 0 0
1 52 GLY QA 27 no 100.0 100.0 0.399 0.399 0.000 5 0 no 0.000 0 0
1 53 ASP QB 39 yes 100.0 100.0 0.618 0.618 0.000 4 0 no 0.000 0 0
1 55 TYR QB 53 no 85.0 86.8 0.755 0.869 0.115 3 0 yes 1.086 1 2
1 59 ASN QB 38 yes 95.0 92.2 0.236 0.256 0.020 4 0 no 0.464 0 0
1 59 ASN QD 69 no 95.0 100.0 0.277 0.277 0.000 1 0 no 0.000 0 0
1 62 ASP QB 37 yes 100.0 100.0 0.228 0.228 0.000 4 0 no 0.000 0 0
1 64 TYR QB 52 no 95.0 99.9 1.771 1.774 0.003 3 0 no 0.095 0 0
1 67 LEU QD 16 no 100.0 100.0 11.911 11.912 0.001 10 0 no 0.078 0 0
1 68 LEU QD 5 no 100.0 79.0 5.429 6.869 1.440 16 5 yes 1.171 7 32
1 70 GLU QB 45 no 75.0 40.1 0.168 0.418 0.251 4 4 no 0.411 0 0
1 79 LEU QB 30 no 100.0 100.0 1.794 1.794 0.000 5 2 no 0.047 0 0
1 79 LEU QD 12 no 100.0 100.0 3.202 3.203 0.000 12 2 no 0.047 0 0
1 81 GLU QG 36 yes 100.0 99.8 1.275 1.278 0.003 4 0 no 0.098 0 0
1 87 LEU QB 62 yes 90.0 86.8 1.313 1.512 0.199 2 0 yes 1.178 2 4
2 1 ASP QB 51 yes 100.0 99.2 1.050 1.059 0.008 3 0 no 0.405 0 0
2 4 ASN QB 20 yes 100.0 58.7 0.943 1.607 0.664 7 3 no 0.616 0 1
2 4 ASN QD 58 yes 100.0 96.6 0.630 0.652 0.022 3 3 no 0.616 0 1
2 5 ILE QG 22 no 90.0 81.1 0.055 0.068 0.013 6 0 no 0.345 0 0
2 9 ASP QB 50 yes 95.0 99.4 0.827 0.832 0.005 3 0 no 0.285 0 0
2 10 ILE QG 49 yes 100.0 99.8 0.895 0.896 0.001 3 0 no 0.127 0 0
2 11 MET QB 26 yes 100.0 100.0 1.022 1.022 0.000 5 0 no 0.000 0 0
2 12 ASP QB 25 yes 100.0 100.0 1.143 1.143 0.000 5 0 no 0.000 0 0
2 14 VAL QG 15 no 100.0 93.5 3.423 3.662 0.240 10 0 yes 1.348 2 2
2 15 LEU QD 17 no 100.0 100.0 5.167 5.167 0.000 8 0 no 0.000 0 0
3 2 SER QB 48 no 85.0 64.0 0.052 0.082 0.030 3 0 no 0.358 0 0
3 3 VAL QG 47 no 100.0 100.0 3.847 3.847 0.000 3 0 no 0.026 0 0
3 5 ASP QB 61 yes 90.0 95.7 0.248 0.259 0.011 2 0 no 0.391 0 0
3 6 SER QB 60 no 100.0 100.0 0.018 0.018 0.000 2 0 no 0.350 0 0
3 7 GLN QB 24 yes 100.0 99.8 2.435 2.441 0.006 5 0 no 0.084 0 0
3 7 GLN QG 35 yes 100.0 99.2 1.398 1.409 0.011 4 0 no 0.246 0 0
3 9 ARG QG 42 no 45.0 30.2 0.054 0.179 0.125 4 1 no 0.944 0 3
3 11 GLU QB 34 no 100.0 81.7 0.072 0.088 0.016 4 0 no 0.178 0 0
3 11 GLU QG 33 yes 95.0 85.3 0.205 0.241 0.035 4 0 no 0.806 0 1
3 12 ILE QG 7 yes 100.0 99.8 1.335 1.337 0.002 14 2 no 0.409 0 0
3 13 LEU QD 2 no 100.0 92.1 4.565 4.959 0.394 18 7 yes 1.083 2 7
3 23 LEU QD 21 no 95.0 87.7 5.998 6.837 0.839 6 0 yes 3.283 3 4
3 26 LEU QD 6 no 100.0 87.1 8.025 9.209 1.184 14 0 yes 1.628 8 20
3 27 SER QB 46 yes 100.0 99.9 0.267 0.267 0.000 3 0 no 0.046 0 0
3 32 GLY QA 59 no 20.0 95.5 0.002 0.002 0.000 2 0 no 0.041 0 0
3 33 VAL QG 18 no 100.0 99.0 0.589 0.595 0.006 7 0 no 0.120 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 11:45:56 PM GMT (wattos1)