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 |
|
|
574013 |
2m5t   |
19079 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m5t
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 99
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 6.1
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 6.005
_Stereo_assign_list.Total_e_high_states 84.484
_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 7 VAL QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 HIS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 11 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 13 ILE QG 6 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.163 0 0
1 14 TYR QD 99 no 80.0 96.1 0.626 0.651 0.025 1 0 no 0.616 0 1
1 14 TYR QE 98 no 93.3 97.8 12.655 12.944 0.289 1 0 yes 2.083 1 1
1 15 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 23 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 25 GLN QG 84 no 100.0 75.5 0.611 0.810 0.199 2 0 no 0.960 0 4
1 29 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 31 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 35 LEU QD 46 no 66.7 53.2 0.109 0.204 0.096 3 0 no 0.861 0 4
1 36 GLN QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 38 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 41 ASP QB 97 no 93.3 86.5 0.074 0.086 0.012 1 0 no 0.430 0 0
1 42 GLN QG 24 no 100.0 0.0 0.000 0.037 0.037 4 0 no 0.195 0 0
1 45 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ASP QB 77 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0
1 47 ASN QB 45 no 100.0 90.5 0.110 0.122 0.012 3 0 no 0.342 0 0
1 48 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 PRO QB 40 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.086 0 0
1 49 PRO QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 50 ASP QB 74 no 66.7 76.6 0.471 0.615 0.144 2 0 yes 1.113 5 8
1 53 CYS QB 39 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.086 0 0
1 55 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLY QA 4 no 100.0 0.0 0.000 0.021 0.021 8 4 no 0.233 0 0
1 57 CYS QB 23 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 58 TYR QB 38 no 100.0 0.0 0.000 0.004 0.004 4 4 no 0.110 0 0
1 58 TYR QD 96 no 86.7 85.1 11.079 13.012 1.933 1 0 yes 3.845 2 2
1 59 TYR QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ASP QB 68 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.053 0 0
1 65 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 65 ARG QD 36 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 66 TYR QD 44 no 100.0 100.0 5.996 5.996 0.000 3 0 no 0.000 0 0
1 66 TYR QE 43 no 100.0 100.0 12.697 12.697 0.000 3 0 no 0.019 0 0
1 69 VAL QG 1 no 100.0 0.0 0.000 0.014 0.014 12 4 no 0.110 0 0
1 70 GLU QB 21 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.054 0 0
1 70 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 CYS QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 72 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 74 HIS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 76 TRP QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 VAL QG 10 no 100.0 96.3 1.185 1.230 0.045 5 2 no 0.540 0 1
1 81 GLU QB 42 no 93.3 66.0 0.092 0.140 0.047 3 0 yes 1.109 1 3
1 87 LYS QB 19 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.216 0 0
1 87 LYS QG 9 yes 86.7 51.4 0.113 0.219 0.107 5 0 no 0.934 0 2
1 89 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLN QB 7 no 93.3 96.0 0.612 0.638 0.025 6 6 no 0.540 0 1
1 90 GLN QG 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 TYR QB 95 no 100.0 96.5 0.418 0.433 0.015 1 0 no 0.336 0 0
1 91 TYR QE 61 no 100.0 100.0 17.926 17.927 0.000 2 0 no 0.050 0 0
1 92 ASN QB 17 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.103 0 0
1 93 LEU QB 8 no 100.0 98.0 3.422 3.490 0.069 5 0 no 0.423 0 0
1 93 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 94 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LEU QD 5 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.086 0 0
1 95 ILE QG 94 no 100.0 100.0 2.821 2.822 0.001 1 0 no 0.095 0 0
1 96 GLY QA 93 no 46.7 100.0 0.011 0.011 0.000 1 0 no 0.000 0 0
1 97 GLU QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 97 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 99 PRO QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 101 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 106 GLY QA 57 no 100.0 99.9 2.387 2.390 0.003 2 0 no 0.131 0 0
1 107 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 108 LYS QD 33 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 109 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 110 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 110 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 111 CYS QB 29 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.086 0 0
1 112 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 112 ARG QD 3 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 112 ARG QG 53 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.091 0 0
1 113 HIS QB 27 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.086 0 0
1 115 VAL QG 2 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.059 0 0
1 116 ILE QG 52 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.092 0 0
1 117 GLY QA 14 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.095 0 0
1 118 ILE QG 12 no 100.0 99.9 1.155 1.156 0.001 5 4 no 0.054 0 0
1 119 ILE QG 13 yes 100.0 22.2 0.702 3.166 2.463 4 0 yes 1.418 15 30
1 122 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 126 HIS QB 50 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.168 0 0
1 127 VAL QG 11 no 93.3 83.3 1.246 1.496 0.250 5 4 yes 1.934 1 1
1 129 PHE QB 41 no 93.3 98.2 1.662 1.693 0.031 3 0 no 0.672 0 1
1 131 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 LEU QD 26 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.054 0 0
1 133 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 PRO QD 92 no 53.3 74.6 0.216 0.289 0.074 1 0 no 0.388 0 0
1 136 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 ILE QG 91 no 93.3 62.4 0.083 0.133 0.050 1 0 no 0.866 0 1
stop_
save_
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