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 |
|
|
396773 |
1sm7   |
6137 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1sm7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 95
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.1
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 0.231
_Stereo_assign_list.Total_e_high_states 36.561
_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 PRO QB 93 no 26.3 99.4 0.015 0.015 0.000 2 0 no 0.036 0 0
1 3 GLN QB 52 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.220 0 0
1 4 LYS QB 92 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.138 0 0
1 5 CYS QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 GLN QB 95 no 100.0 100.0 0.241 0.241 0.000 1 0 no 0.000 0 0
1 6 GLN QG 91 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.141 0 0
1 8 GLU QB 31 no 52.6 82.0 0.011 0.013 0.002 5 0 no 0.118 0 0
1 8 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PHE QB 22 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.181 0 0
1 9 PHE QD 53 no 100.0 99.2 3.248 3.274 0.026 4 2 no 0.364 0 0
1 9 PHE QE 32 no 100.0 100.0 5.041 5.042 0.001 5 2 no 0.114 0 0
1 10 GLN QB 51 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.079 0 0
1 10 GLN QG 50 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0
1 11 GLN QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0
1 11 GLN QG 89 no 0.0 0.0 0.000 0.012 0.012 2 0 no 0.281 0 0
1 12 GLU QB 88 no 100.0 0.0 0.000 0.032 0.032 2 0 no 0.248 0 0
1 12 GLU QG 87 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.127 0 0
1 14 HIS QB 4 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 15 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 15 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.000 0 0
1 16 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ARG QG 29 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 18 CYS QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 19 GLN QE 56 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 19 GLN QG 85 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.197 0 0
1 20 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 20 GLN QG 84 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.161 0 0
1 21 TRP QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLN QB 28 no 0.0 0.0 0.000 0.003 0.003 6 4 no 0.129 0 0
1 25 GLN QB 15 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.044 0 0
1 25 GLN QE 55 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 26 LEU QB 17 no 100.0 97.2 0.388 0.399 0.011 7 0 no 0.248 0 0
1 26 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 34 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 43 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 45 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 CYS QB 11 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.106 0 0
1 49 CYS QB 20 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.091 0 0
1 50 ASN QB 16 no 100.0 99.9 1.078 1.079 0.001 7 0 no 0.091 0 0
1 51 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLU QG 8 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.010 0 0
1 52 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QD 43 no 100.0 100.0 4.777 4.777 0.000 4 0 no 0.000 0 0
1 53 TYR QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ASP QB 41 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.072 0 0
1 57 GLN QB 40 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.144 0 0
1 58 VAL QG 5 no 100.0 100.0 0.843 0.843 0.000 11 0 no 0.000 0 0
1 59 CYS QB 9 no 100.0 99.2 2.720 2.741 0.021 9 0 no 0.197 0 0
1 60 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 61 CYS QB 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 64 LEU QB 19 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.225 0 0
1 65 LYS QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 66 GLN QB 7 no 100.0 0.0 0.000 0.019 0.019 10 4 no 0.322 0 0
1 66 GLN QE 54 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 69 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 70 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
1 71 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 ARG QB 37 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.185 0 0
1 77 HIS QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 PRO QD 94 no 68.4 100.0 0.007 0.007 0.000 1 0 no 0.000 0 0
1 82 SER QB 18 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.304 0 0
1 84 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 TYR QD 58 yes 100.0 100.0 17.882 17.883 0.001 3 0 no 0.061 0 0
1 87 GLN QB 35 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.200 0 0
1 87 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LYS QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ASN QB 33 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.171 0 0
1 91 ASN QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 94 ASN QB 13 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 94 ASN QD 26 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 95 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 96 CYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 MET QG 25 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 99 LYS QB 10 no 15.8 100.0 0.080 0.080 0.000 9 8 no 0.000 0 0
1 100 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 GLY QA 61 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.098 0 0
1 104 CYS QB 24 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 105 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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