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 |
|
|
601640 |
2rv9   |
11591 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rv9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 66
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.5
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1.816
_Stereo_assign_list.Total_e_high_states 11.149
_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 ASN QB 65 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.084 0 0
1 8 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 10 LEU QB 64 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.156 0 0
1 11 ASN QB 32 no 100.0 100.0 0.077 0.077 0.000 4 0 no 0.000 0 0
1 11 ASN QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 12 LYS QB 2 no 100.0 94.9 0.375 0.395 0.020 8 4 no 0.168 0 0
1 17 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 SER QB 31 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0
1 20 GLU QB 61 no 90.0 99.9 0.170 0.170 0.000 2 0 no 0.031 0 0
1 21 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 24 PHE QB 12 no 100.0 95.9 0.256 0.267 0.011 6 0 no 0.195 0 0
1 24 PHE QD 11 no 80.0 74.8 4.801 6.418 1.617 6 0 yes 2.898 3 4
1 28 ARG QB 30 no 20.0 97.8 0.011 0.011 0.000 4 0 no 0.047 0 0
1 31 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 34 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 TRP QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 SER QB 28 no 80.0 95.1 0.066 0.069 0.003 4 0 no 0.112 0 0
1 44 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 46 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 50 TYR QB 53 no 100.0 100.0 0.028 0.028 0.000 2 0 no 0.000 0 0
1 51 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.018 0 0
1 52 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 53 LEU QB 10 no 100.0 89.6 0.154 0.172 0.018 6 0 no 0.229 0 0
1 53 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 SER QB 9 no 100.0 0.0 0.000 0.027 0.027 6 0 no 0.140 0 0
1 57 GLN QB 37 no 100.0 90.9 0.124 0.136 0.012 3 0 no 0.154 0 0
1 60 ASN QB 8 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 ARG QB 36 no 100.0 99.8 0.937 0.940 0.002 3 0 no 0.083 0 0
1 63 LYS QB 35 no 100.0 100.0 0.385 0.385 0.000 3 0 no 0.000 0 0
1 64 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 ASN QB 52 no 60.0 74.6 0.011 0.015 0.004 2 0 no 0.115 0 0
1 66 TRP QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLN QB 24 no 90.0 98.6 0.046 0.046 0.001 4 0 no 0.055 0 0
1 78 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 81 ASP QB 23 no 100.0 95.9 0.323 0.336 0.014 4 0 no 0.126 0 0
1 85 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 87 ASN QD 47 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.329 0 0
1 88 TRP QB 34 no 100.0 99.8 0.646 0.648 0.002 3 0 no 0.087 0 0
1 91 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 92 TYR QB 5 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.082 0 0
1 92 TYR QD 66 no 60.0 98.0 0.029 0.029 0.001 1 0 no 0.374 0 0
1 97 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 102 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 ASP QB 44 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.061 0 0
1 106 PHE QB 21 no 100.0 100.0 0.123 0.123 0.000 4 0 no 0.000 0 0
1 109 ARG QB 20 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0
1 113 TYR QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 115 ARG QB 18 no 60.0 89.6 0.263 0.294 0.031 4 0 no 0.207 0 0
1 116 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 121 ARG QB 4 no 70.0 97.6 0.236 0.242 0.006 6 0 no 0.118 0 0
1 124 PRO QD 3 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 125 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 GLY QA 17 no 90.0 98.1 0.061 0.063 0.001 4 0 no 0.063 0 0
1 128 SER QB 16 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.218 0 0
1 129 LEU QB 15 no 100.0 100.0 0.210 0.210 0.000 4 0 no 0.013 0 0
1 129 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 TRP QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 132 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 GLU QB 38 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.142 0 0
1 135 TYR QB 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
stop_
save_
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