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 |
|
|
597091 |
2n1u   |
25575 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n1u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_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 0.107
_Stereo_assign_list.Total_e_high_states 69.631
_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 TYR QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 7 CYS QB 3 no 100.0 100.0 6.719 6.721 0.002 21 4 no 0.085 0 0
1 8 CYS QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 9 LEU QB 10 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 9 LEU QD 1 no 100.0 100.0 30.317 30.322 0.005 44 14 no 0.105 0 0
1 10 ILE QG 12 no 100.0 99.9 1.190 1.191 0.001 12 0 no 0.077 0 0
1 11 GLU QB 11 no 100.0 100.0 2.250 2.251 0.001 12 0 no 0.052 0 0
1 12 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLY QA 47 no 100.0 98.5 0.413 0.419 0.006 4 0 no 0.128 0 0
1 14 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ARG QG 60 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.089 0 0
1 16 CYS QB 13 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 17 VAL QG 23 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.141 0 0
1 18 ARG QB 7 no 100.0 100.0 2.027 2.027 0.000 16 9 no 0.043 0 0
1 18 ARG QD 26 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.109 0 0
1 18 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 SER QB 17 no 100.0 0.0 0.000 0.011 0.011 10 2 no 0.136 0 0
1 25 PHE QB 4 no 100.0 99.9 2.364 2.367 0.003 19 6 no 0.099 0 0
1 26 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 27 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 28 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 30 GLN QB 33 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.089 0 0
1 31 LYS QB 32 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.161 0 0
1 32 SER QB 15 no 100.0 99.9 2.328 2.330 0.002 11 2 no 0.096 0 0
1 33 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 35 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 36 LYS QG 31 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.053 0 0
1 38 LEU QB 22 no 100.0 99.9 3.235 3.237 0.002 8 0 no 0.080 0 0
1 40 LEU QB 25 no 100.0 0.0 0.000 0.012 0.012 8 4 no 0.167 0 0
1 40 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.049 0 0
1 41 ASP QB 30 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.079 0 0
1 42 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.028 0 0
1 43 ASP QB 21 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.107 0 0
1 44 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LYS QG 40 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0
1 45 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 HIS QB 20 no 100.0 100.0 2.158 2.159 0.001 8 0 no 0.054 0 0
1 49 LEU QB 14 no 100.0 99.6 2.450 2.459 0.010 12 6 no 0.136 0 0
1 50 TYR QB 29 no 100.0 99.9 0.153 0.153 0.000 6 0 no 0.023 0 0
1 51 ILE QG 19 no 100.0 99.9 3.433 3.435 0.002 8 0 no 0.100 0 0
1 52 CYS QB 8 no 100.0 99.9 3.885 3.888 0.002 15 5 no 0.085 0 0
1 53 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 54 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 HIS QB 2 no 100.0 99.1 1.976 1.994 0.018 22 2 no 0.183 0 0
1 56 LYS QB 6 no 100.0 100.0 2.744 2.744 0.000 16 4 no 0.037 0 0
1 56 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ASN QB 24 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 58 PHE QB 9 no 100.0 100.0 1.881 1.882 0.000 14 0 no 0.066 0 0
1 59 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLN QG 28 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.055 0 0
1 62 VAL QG 18 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 63 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 64 ASN QB 27 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.148 0 0
stop_
save_
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