NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
595538 |
2n54   |
25693 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n54
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.240
_Stereo_assign_list.Total_e_high_states 61.637
_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 8 LYS QB 60 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.117 0 0
1 11 CYS QB 46 no 100.0 99.2 1.457 1.469 0.012 6 1 no 0.208 0 0
1 12 VAL QG 26 no 100.0 99.9 7.239 7.248 0.009 11 3 no 0.139 0 0
1 14 LEU QB 32 no 100.0 99.9 0.257 0.257 0.000 10 4 no 0.058 0 0
1 14 LEU QD 40 no 100.0 100.0 3.521 3.523 0.001 7 3 no 0.079 0 0
1 24 ILE QG 28 no 100.0 57.0 0.011 0.019 0.008 10 0 no 0.135 0 0
1 27 TYR QB 6 no 100.0 99.5 0.840 0.844 0.004 19 2 no 0.135 0 0
1 29 ILE QG 20 no 100.0 98.3 2.204 2.242 0.038 13 3 no 0.206 0 0
1 31 GLU QG 36 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.139 0 0
1 32 GLY QA 59 no 90.0 29.5 0.378 1.283 0.905 2 0 yes 1.465 10 13
1 34 LEU QB 48 no 100.0 100.0 1.302 1.302 0.000 6 2 no 0.079 0 0
1 34 LEU QD 24 no 95.0 0.0 0.000 0.007 0.007 12 6 no 0.186 0 0
1 35 ARG QB 16 no 95.0 99.2 0.220 0.222 0.002 15 5 no 0.132 0 0
1 35 ARG QG 38 no 100.0 98.5 0.234 0.237 0.003 7 1 no 0.229 0 0
1 36 CYS QB 2 no 100.0 98.9 3.228 3.265 0.037 23 6 no 0.255 0 0
1 37 VAL QG 10 no 5.0 0.0 0.000 0.002 0.002 18 4 no 0.093 0 0
1 38 ILE QG 4 no 100.0 98.7 0.182 0.185 0.002 20 3 no 0.106 0 0
1 39 PHE QB 12 no 100.0 100.0 1.593 1.593 0.001 15 0 no 0.062 0 0
1 40 ILE QG 8 no 100.0 99.6 6.318 6.341 0.023 18 0 no 0.156 0 0
1 42 LYS QG 44 no 40.0 99.2 0.055 0.055 0.000 6 0 no 0.072 0 0
1 43 ARG QB 34 no 95.0 99.4 0.064 0.065 0.000 9 0 no 0.053 0 0
1 43 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 48 CYS QB 15 no 100.0 99.4 0.565 0.568 0.003 15 5 no 0.089 0 0
1 49 CYS QB 30 no 40.0 97.9 0.051 0.052 0.001 10 2 no 0.144 0 0
1 50 ASP QB 18 no 85.0 96.7 0.176 0.182 0.006 14 8 no 0.139 0 0
1 51 PRO QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 51 PRO QD 22 no 85.0 79.3 0.076 0.096 0.020 12 4 no 0.188 0 0
1 51 PRO QG 50 no 100.0 66.4 0.014 0.021 0.007 5 0 no 0.142 0 0
1 57 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
2 11 CYS QB 45 no 100.0 99.1 1.492 1.506 0.014 6 1 no 0.179 0 0
2 12 VAL QG 25 no 100.0 99.9 6.639 6.648 0.009 11 3 no 0.130 0 0
2 14 LEU QB 31 no 100.0 99.6 0.326 0.327 0.001 10 4 no 0.117 0 0
2 14 LEU QD 39 no 100.0 100.0 4.311 4.313 0.001 7 3 no 0.097 0 0
2 24 ILE QG 27 no 100.0 55.8 0.012 0.022 0.010 10 0 no 0.143 0 0
2 27 TYR QB 5 no 100.0 99.6 0.828 0.832 0.003 19 2 no 0.097 0 0
2 29 ILE QG 19 no 100.0 98.5 2.105 2.137 0.032 13 3 no 0.193 0 0
2 31 GLU QG 35 no 0.0 0.0 0.000 0.007 0.007 8 0 no 0.152 0 0
2 32 GLY QA 55 no 100.0 29.3 0.390 1.331 0.941 2 0 yes 1.471 10 15
2 34 LEU QB 47 no 100.0 99.9 1.092 1.093 0.001 6 2 no 0.108 0 0
2 34 LEU QD 23 no 100.0 0.0 0.000 0.005 0.005 12 6 no 0.140 0 0
2 35 ARG QB 14 no 95.0 99.2 0.176 0.177 0.001 15 5 no 0.149 0 0
2 35 ARG QG 37 no 100.0 98.5 0.218 0.221 0.003 7 1 no 0.199 0 0
2 36 CYS QB 1 no 100.0 98.8 3.109 3.146 0.038 23 6 no 0.254 0 0
2 37 VAL QG 9 no 100.0 0.0 0.000 0.001 0.001 18 4 no 0.049 0 0
2 38 ILE QG 3 no 95.0 99.7 0.177 0.178 0.000 20 3 no 0.057 0 0
2 39 PHE QB 11 no 100.0 99.9 1.653 1.654 0.001 15 0 no 0.061 0 0
2 40 ILE QG 7 no 100.0 99.6 5.948 5.971 0.024 18 0 no 0.213 0 0
2 42 LYS QG 42 no 40.0 99.5 0.074 0.074 0.000 6 0 no 0.067 0 0
2 43 ARG QB 33 no 95.0 98.7 0.041 0.041 0.001 9 0 no 0.075 0 0
2 43 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
2 44 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 48 CYS QB 13 no 100.0 99.5 0.571 0.574 0.003 15 5 no 0.112 0 0
2 49 CYS QB 29 no 35.0 92.5 0.017 0.018 0.001 10 2 no 0.140 0 0
2 50 ASP QB 17 no 95.0 96.7 0.148 0.153 0.005 14 8 no 0.149 0 0
2 51 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 51 PRO QD 21 no 60.0 72.2 0.067 0.093 0.026 12 4 no 0.219 0 0
2 51 PRO QG 49 no 100.0 66.2 0.019 0.029 0.010 5 0 no 0.200 0 0
2 57 ARG QB 53 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. Thursday, May 23, 2024 7:56:06 PM GMT (wattos1)