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 |
|
|
601619 |
2rva   |
11592 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rva
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 4.8
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 11.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 30.648
_Stereo_assign_list.Total_e_high_states 75.680
_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 11 ASN QB 61 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.197 0 0
1 12 LYS QB 26 no 100.0 97.8 0.239 0.244 0.005 3 0 no 0.173 0 0
1 17 SER QB 60 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.137 0 0
1 18 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 20 GLU QB 24 no 100.0 98.8 1.097 1.110 0.013 4 0 no 0.249 0 0
1 23 GLY QA 23 no 90.0 84.0 0.417 0.496 0.079 4 0 no 0.493 0 0
1 24 HIS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QB 6 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.132 0 0
1 26 GLY QA 22 no 100.0 97.7 0.096 0.099 0.002 4 0 no 0.120 0 0
1 30 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 32 GLY QA 55 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.181 0 0
1 38 TRP QB 54 no 0.0 0.0 0.000 0.033 0.033 2 0 no 0.272 0 0
1 42 TYR QD 53 no 80.0 79.0 4.296 5.438 1.142 2 0 yes 2.424 2 2
1 46 PRO QB 52 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.084 0 0
1 48 TRP QB 21 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.095 0 0
1 50 TYR QB 51 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.102 0 0
1 50 TYR QD 62 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.038 0 0
1 52 ASN QB 50 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.135 0 0
1 53 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLY QA 48 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.088 0 0
1 60 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QD 19 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.112 0 0
1 65 ASN QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 66 TRP QB 25 no 100.0 0.0 0.000 1.239 1.239 4 2 no 0.174 0 0
1 70 TYR QD 46 yes 80.0 71.8 1.238 1.725 0.487 2 0 yes 2.179 1 1
1 74 TYR QB 17 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.194 0 0
1 74 TYR QD 10 no 80.0 89.8 15.215 16.950 1.735 5 2 yes 3.011 4 4
1 75 SER QB 16 no 100.0 0.0 0.000 0.028 0.028 4 0 no 0.242 0 0
1 76 ILE QG 45 no 0.0 0.0 0.000 0.016 0.016 2 0 no 0.199 0 0
1 81 ASP QB 15 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.065 0 0
1 86 PRO QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 PRO QG 43 no 100.0 100.0 0.527 0.527 0.000 2 0 no 0.000 0 0
1 89 TRP QB 42 no 100.0 99.0 0.683 0.689 0.007 2 0 no 0.205 0 0
1 92 VAL QG 2 no 100.0 0.0 0.000 0.195 0.195 8 4 no 0.882 0 3
1 93 TYR QB 5 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 GLY QA 41 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.176 0 0
1 99 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLY QA 13 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.113 0 0
1 102 ILE QG 3 no 100.0 99.4 1.424 1.432 0.009 7 0 no 0.171 0 0
1 104 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 PHE QB 38 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.103 0 0
1 107 PHE QD 1 no 50.0 3.3 0.425 12.814 12.388 10 2 yes 3.699 22 28
1 107 PHE QE 7 no 50.0 22.2 3.271 14.700 11.429 6 2 yes 4.078 13 16
1 111 ASN QB 4 no 100.0 91.1 0.354 0.388 0.035 6 0 no 0.186 0 0
1 114 PHE QB 37 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.226 0 0
1 114 PHE QD 9 no 50.0 66.2 1.655 2.501 0.846 5 0 yes 2.217 7 9
1 117 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 118 TYR QB 35 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.071 0 0
1 122 ARG QB 12 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.192 0 0
1 126 TYR QD 8 yes 90.0 94.0 13.044 13.871 0.827 5 0 yes 2.840 1 1
1 128 TYR QB 34 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.108 0 0
1 129 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 130 LEU QB 32 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.141 0 0
1 130 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 TRP QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 TYR QB 11 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.119 0 0
1 136 TYR QD 28 yes 100.0 97.8 1.051 1.075 0.024 2 0 no 0.400 0 0
1 137 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
stop_
save_
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