NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
388169 |
1mvz   |
5617 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1mvz
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 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 1.129
_Stereo_assign_list.Total_e_high_states 1.503
_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 3 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 CYS QB 12 no 100.0 0.0 0.000 0.073 0.073 8 0 no 0.325 0 0
1 9 CYS QB 5 no 100.0 0.0 0.000 0.009 0.009 12 4 no 0.172 0 0
1 10 ASP QB 48 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.369 0 0
1 11 PHE QB 47 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.146 0 0
1 12 CYS QB 46 no 60.0 95.7 0.008 0.008 0.000 4 0 no 0.051 0 0
1 14 CYS QB 45 no 100.0 60.9 0.039 0.063 0.025 4 0 no 0.285 0 0
1 16 ARG QB 59 no 100.0 74.6 0.066 0.089 0.023 2 0 no 0.325 0 0
1 16 ARG QG 25 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 17 SER QB 24 no 100.0 6.3 0.004 0.067 0.062 6 0 no 0.241 0 0
1 19 PRO QB 58 no 100.0 96.1 0.089 0.092 0.004 2 0 no 0.353 0 0
1 20 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 20 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLN QB 4 no 0.0 0.0 0.000 0.018 0.018 12 4 no 0.197 0 0
1 21 GLN QE 14 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 22 CYS QB 23 no 100.0 85.4 0.086 0.101 0.015 6 0 no 0.368 0 0
1 23 GLN QB 8 no 60.0 11.0 0.004 0.040 0.036 10 4 no 0.381 0 0
1 23 GLN QE 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 23 GLN QG 29 no 100.0 0.0 0.000 0.007 0.007 5 0 no 0.281 0 0
1 24 CYS QB 22 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.061 0 0
1 26 ASP QB 44 no 0.0 0.0 0.000 0.074 0.074 4 0 no 0.330 0 0
1 27 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 28 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QD 43 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.354 0 0
1 28 ARG QG 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 GLU QB 42 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.132 0 0
1 29 GLU QG 41 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.149 0 0
1 30 LYS QB 20 no 100.0 0.0 0.000 0.064 0.064 6 0 no 0.310 0 0
1 30 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 CYS QB 39 no 0.0 0.0 0.000 0.061 0.061 4 0 no 0.247 0 0
1 32 HIS QB 1 no 0.0 0.0 0.000 0.089 0.089 14 0 no 0.270 0 0
1 33 SER QB 38 no 100.0 0.0 0.000 0.034 0.034 4 0 no 0.189 0 0
1 36 LYS QB 19 no 100.0 0.0 0.000 0.026 0.026 6 0 no 0.266 0 0
1 36 LYS QG 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 SER QB 3 no 0.0 0.0 0.000 0.044 0.044 12 4 no 0.314 0 0
1 38 CYS QB 17 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.190 0 0
1 39 LEU QB 11 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.151 0 0
1 39 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 40 CYS QB 37 no 100.0 92.4 0.078 0.084 0.006 4 0 no 0.335 0 0
1 42 ARG QB 55 no 100.0 0.0 0.000 0.022 0.022 2 0 no 0.177 0 0
1 42 ARG QG 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 43 SER QB 36 no 100.0 0.0 0.000 0.049 0.049 4 0 no 0.282 0 0
1 44 PHE QB 35 no 0.0 0.0 0.000 0.020 0.020 4 0 no 0.409 0 0
1 45 PRO QB 51 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 46 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 47 GLN QB 7 no 100.0 0.0 0.000 0.028 0.028 10 4 no 0.207 0 0
1 47 GLN QE 50 no 100.0 0.0 0.000 0.004 0.004 4 4 no 0.188 0 0
1 48 CYS QB 34 no 100.0 0.0 0.000 0.025 0.025 4 0 no 0.201 0 0
1 49 ARG QB 13 no 0.0 0.0 0.000 0.028 0.028 8 4 no 0.253 0 0
1 49 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 50 CYS QB 33 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.193 0 0
1 51 TYR QB 26 no 100.0 0.0 0.000 0.011 0.011 6 4 no 0.200 0 0
1 55 ASP QB 15 no 0.0 0.0 0.000 0.016 0.016 6 0 no 0.148 0 0
1 56 PHE QB 32 no 100.0 0.0 0.000 0.038 0.038 4 0 no 0.238 0 0
1 57 CYS QB 31 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.251 0 0
1 58 TYR QB 6 no 100.0 0.0 0.000 0.021 0.021 10 4 no 0.188 0 0
1 59 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 60 SER QB 10 no 0.0 0.0 0.000 0.068 0.068 8 0 no 0.327 0 0
1 61 CYS QB 30 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.219 0 0
1 62 SER QB 53 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.248 0 0
stop_
save_
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