NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
399279 |
1u2u   |
6301 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1u2u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_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 27
_Stereo_assign_list.Total_e_low_states 0.224
_Stereo_assign_list.Total_e_high_states 66.426
_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 2 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 VAL QG 21 no 18.5 100.0 0.145 0.145 0.000 14 0 no 0.041 0 0
1 5 GLN QE 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LEU QB 36 no 100.0 100.0 1.116 1.116 0.000 10 1 no 0.056 0 0
1 7 GLU QB 32 no 100.0 99.9 0.769 0.770 0.001 11 1 no 0.126 0 0
1 8 LYS QD 52 no 100.0 100.0 1.203 1.203 0.000 8 0 no 0.046 0 0
1 9 GLU QB 45 no 100.0 99.1 0.259 0.261 0.002 9 2 no 0.082 0 0
1 10 VAL QG 5 no 100.0 99.3 0.894 0.900 0.006 26 10 no 0.161 0 0
1 12 GLN QB 24 no 100.0 99.4 0.233 0.235 0.001 13 2 no 0.082 0 0
1 12 GLN QG 63 no 85.2 15.1 0.000 0.000 0.000 6 1 no 0.079 0 0
1 13 LEU QB 7 no 100.0 99.6 0.948 0.952 0.004 22 12 no 0.197 0 0
1 13 LEU QD 1 no 96.3 100.0 0.186 0.186 0.000 37 20 no 0.019 0 0
1 14 GLU QB 68 no 92.6 100.0 0.023 0.023 0.000 5 1 no 0.000 0 0
1 14 GLU QG 38 no 100.0 100.0 0.892 0.892 0.000 10 4 no 0.033 0 0
1 16 GLU QB 67 no 14.8 52.2 0.033 0.064 0.031 5 0 no 0.442 0 0
1 17 ASN QB 16 no 100.0 100.0 0.406 0.407 0.000 16 7 no 0.039 0 0
1 17 ASN QD 2 no 100.0 99.9 2.877 2.880 0.002 35 21 no 0.209 0 0
1 18 TYR QB 28 no 100.0 100.0 0.775 0.775 0.000 12 1 no 0.006 0 0
1 19 GLN QG 62 no 25.9 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
1 20 LEU QB 31 no 100.0 99.9 2.287 2.288 0.002 11 1 no 0.110 0 0
1 20 LEU QD 44 no 100.0 100.0 0.000 0.000 0.000 9 2 no 0.083 0 0
1 21 GLU QB 17 no 100.0 100.0 2.014 2.014 0.000 15 2 no 0.036 0 0
1 22 GLN QB 20 no 14.8 97.9 0.036 0.037 0.001 14 0 no 0.098 0 0
1 24 VAL QG 8 no 100.0 100.0 3.264 3.264 0.000 21 4 no 0.000 0 0
1 26 GLN QG 61 no 33.3 100.0 0.049 0.049 0.000 6 0 no 0.001 0 0
1 27 LEU QB 46 no 100.0 99.9 0.785 0.786 0.001 9 3 no 0.118 0 0
1 28 GLU QB 40 no 96.3 99.9 0.950 0.951 0.001 10 5 no 0.118 0 0
1 28 GLU QG 33 no 33.3 100.0 0.003 0.003 0.000 11 7 no 0.001 0 0
1 29 HIS QB 51 no 11.1 99.9 0.015 0.015 0.000 8 0 no 0.014 0 0
1 30 GLU QB 47 no 70.4 99.7 0.020 0.020 0.000 9 4 no 0.021 0 0
1 30 GLU QG 55 no 40.7 99.9 0.010 0.010 0.000 8 4 no 0.015 0 0
2 2 GLU QB 58 no 96.3 98.1 1.293 1.318 0.025 7 3 no 0.498 0 0
2 2 GLU QG 57 no 25.9 89.5 0.004 0.004 0.000 7 3 no 0.106 0 0
2 3 VAL QG 30 no 88.9 100.0 1.001 1.001 0.000 11 1 no 0.000 0 0
2 6 LEU QB 39 no 100.0 93.9 0.259 0.276 0.017 10 5 no 0.258 0 0
2 6 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.044 0 0
2 7 LYS QB 53 no 96.3 93.2 0.548 0.588 0.040 8 1 no 0.258 0 0
2 7 LYS QD 37 no 100.0 99.7 2.594 2.601 0.007 10 3 no 0.297 0 0
2 7 LYS QE 66 no 25.9 100.0 0.052 0.052 0.000 6 4 no 0.011 0 0
2 8 LYS QD 50 no 81.5 99.9 1.014 1.015 0.001 8 0 no 0.086 0 0
2 9 ARG QB 22 no 100.0 100.0 1.333 1.333 0.000 14 7 no 0.051 0 0
2 9 ARG QD 23 no 18.5 100.0 0.015 0.015 0.000 14 10 no 0.010 0 0
2 9 ARG QG 15 no 100.0 99.7 1.752 1.757 0.005 17 12 no 0.110 0 0
2 10 VAL QG 3 no 100.0 99.9 5.095 5.101 0.006 30 7 no 0.161 0 0
2 11 GLN QG 60 no 96.3 100.0 0.157 0.157 0.000 6 0 no 0.010 0 0
2 13 LEU QB 6 no 100.0 98.5 1.037 1.052 0.015 24 15 no 0.209 0 0
2 13 LEU QD 4 no 7.4 97.6 0.030 0.031 0.001 28 15 no 0.140 0 0
2 14 LYS QB 9 no 100.0 99.6 7.244 7.270 0.027 21 9 no 0.476 0 0
2 14 LYS QD 14 no 100.0 98.4 0.879 0.893 0.014 17 11 no 0.375 0 0
2 14 LYS QE 34 no 96.3 100.0 0.466 0.466 0.000 11 9 no 0.010 0 0
2 16 ARG QD 49 no 25.9 98.8 0.043 0.044 0.001 8 0 no 0.113 0 0
2 17 ASN QB 12 no 100.0 100.0 1.246 1.247 0.001 17 8 no 0.061 0 0
2 17 ASN QD 13 no 100.0 100.0 4.063 4.063 0.000 17 10 no 0.034 0 0
2 18 TYR QB 27 no 100.0 100.0 0.263 0.263 0.000 12 0 no 0.000 0 0
2 20 LEU QB 42 no 100.0 99.3 0.560 0.563 0.004 9 0 no 0.093 0 0
2 20 LEU QD 10 no 88.9 100.0 0.187 0.187 0.000 19 3 no 0.000 0 0
2 21 LYS QB 43 no 100.0 99.9 0.996 0.996 0.001 9 2 no 0.054 0 0
2 21 LYS QD 65 no 29.6 100.0 0.010 0.010 0.000 6 4 no 0.009 0 0
2 21 LYS QE 48 no 88.9 100.0 1.171 1.171 0.000 9 5 no 0.039 0 0
2 22 GLN QB 54 no 100.0 100.0 2.799 2.800 0.001 8 2 no 0.068 0 0
2 23 LYS QD 59 no 85.2 98.4 0.081 0.083 0.001 7 5 no 0.100 0 0
2 23 LYS QG 29 no 100.0 99.4 0.342 0.344 0.002 12 5 no 0.100 0 0
2 24 VAL QG 11 no 100.0 100.0 0.716 0.716 0.000 17 3 no 0.083 0 0
2 25 GLN QG 35 no 100.0 100.0 0.944 0.944 0.000 10 0 no 0.014 0 0
2 27 LEU QB 18 no 100.0 100.0 2.693 2.693 0.000 15 3 no 0.034 0 0
2 27 LEU QD 26 no 66.7 100.0 0.056 0.056 0.000 13 6 no 0.000 0 0
2 28 ARG QB 19 no 100.0 100.0 2.874 2.875 0.001 15 5 no 0.088 0 0
2 28 ARG QD 41 no 100.0 99.9 1.794 1.795 0.001 10 6 no 0.088 0 0
2 29 HIS QB 56 no 7.4 100.0 0.015 0.015 0.000 7 1 no 0.005 0 0
2 30 LYS QB 64 no 74.1 100.0 0.381 0.381 0.000 6 4 no 0.018 0 0
2 30 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, June 1, 2024 4:22:32 AM GMT (wattos1)