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 |
|
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598011 |
2rvj   |
11601 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rvj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 4.1
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 8.204
_Stereo_assign_list.Total_e_high_states 62.266
_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 QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 3 PRO QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 5 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 VAL QG 23 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.039 0 0
1 7 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 8 ASP QB 1 no 100.0 50.0 0.000 0.000 0.000 17 0 no 0.029 0 0
1 9 CYS QB 40 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.135 0 0
1 10 ILE QG 73 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.139 0 0
1 11 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LEU QB 39 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.132 0 0
1 12 LEU QD 17 no 6.7 69.4 0.001 0.002 0.001 9 4 no 0.078 0 0
1 13 ARG QB 70 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.163 0 0
1 14 GLY QA 22 no 100.0 100.0 2.368 2.368 0.000 8 0 no 0.019 0 0
1 15 LEU QD 4 no 13.3 100.0 0.008 0.008 0.000 14 4 no 0.000 0 0
1 16 PRO QB 38 no 100.0 99.8 1.582 1.585 0.003 6 0 no 0.069 0 0
1 16 PRO QD 8 no 80.0 16.4 0.001 0.008 0.007 12 4 no 0.132 0 0
1 16 PRO QG 77 no 100.0 99.9 1.522 1.523 0.001 3 0 no 0.046 0 0
1 17 TYR QB 37 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.103 0 0
1 22 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 23 ASP QB 3 no 40.0 8.4 0.061 0.725 0.665 14 0 yes 1.402 4 10
1 25 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 25 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ASP QB 66 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.120 0 0
1 27 PHE QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 PHE QD 76 no 100.0 100.0 19.022 19.023 0.001 4 2 no 0.078 0 0
1 27 PHE QE 25 no 100.0 100.0 11.127 11.127 0.000 7 6 no 0.049 0 0
1 28 LEU QB 90 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.082 0 0
1 28 LEU QD 79 no 13.3 100.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 29 GLY QA 7 no 100.0 63.9 1.621 2.535 0.914 12 0 yes 0.962 0 16
1 30 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 31 PHE QB 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 31 PHE QD 64 no 93.3 98.7 1.065 1.079 0.014 4 0 no 0.375 0 0
1 31 PHE QE 63 no 93.3 97.3 1.095 1.126 0.031 4 0 no 0.538 0 1
1 34 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 35 ILE QG 62 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.062 0 0
1 36 ARG QB 35 no 86.7 95.8 0.101 0.106 0.004 6 0 no 0.114 0 0
1 39 GLY QA 16 no 80.0 99.0 0.197 0.199 0.002 9 0 no 0.089 0 0
1 40 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 HIS QB 15 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.051 0 0
1 42 MET QB 88 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.050 0 0
1 43 VAL QG 9 no 60.0 97.9 7.103 7.253 0.149 11 5 no 0.613 0 2
1 44 LEU QB 14 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.085 0 0
1 44 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 45 ASN QB 12 no 100.0 0.0 0.000 1.787 1.787 10 0 yes 1.612 12 22
1 47 GLN QB 33 no 100.0 100.0 0.589 0.589 0.000 6 0 no 0.000 0 0
1 47 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 48 GLY QA 13 no 100.0 99.8 1.943 1.946 0.004 10 2 no 0.066 0 0
1 50 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 50 PRO QD 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.031 0 0
1 51 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 GLY QA 11 no 100.0 99.5 0.343 0.345 0.002 10 0 no 0.059 0 0
1 53 ASP QB 41 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.087 0 0
1 55 PHE QB 10 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.130 0 0
1 55 PHE QD 78 no 60.0 34.2 2.281 6.670 4.389 3 1 yes 3.009 18 19
1 55 PHE QE 97 no 40.0 8.3 0.007 0.085 0.078 1 1 no 0.533 0 1
1 56 ILE QG 87 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.055 0 0
1 57 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 58 MET QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 LYS QB 58 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.226 0 0
1 60 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 ASP QB 57 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.159 0 0
1 63 ARG QB 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.059 0 0
1 63 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 65 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 69 GLN QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 71 CYS QB 42 no 53.3 100.0 0.031 0.031 0.000 6 4 no 0.009 0 0
1 72 HIS QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 LYS QB 84 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.073 0 0
1 74 LYS QB 54 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.068 0 0
1 77 LYS QB 83 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.107 0 0
1 78 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 ARG QB 52 no 100.0 95.3 0.186 0.195 0.009 4 0 no 0.197 0 0
1 80 TYR QB 51 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.147 0 0
1 81 VAL QG 2 no 40.0 100.0 0.010 0.010 0.000 17 5 no 0.000 0 0
1 83 VAL QG 5 no 46.7 100.0 0.420 0.420 0.000 13 3 no 0.000 0 0
1 84 PHE QB 28 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.103 0 0
1 85 GLN QB 50 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.197 0 0
1 85 GLN QE 82 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.153 0 0
1 85 GLN QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 CYS QB 49 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.069 0 0
1 87 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 89 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 MET QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 93 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 PHE QD 96 no 33.3 100.0 0.003 0.003 0.000 1 1 no 0.000 0 0
1 93 PHE QE 95 no 53.3 100.0 0.028 0.028 0.000 1 1 no 0.000 0 0
1 94 VAL QG 24 no 6.7 100.0 0.371 0.371 0.000 7 2 no 0.000 0 0
1 95 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 95 LEU QD 6 no 100.0 100.0 0.847 0.847 0.000 13 5 no 0.030 0 0
1 97 GLY QA 45 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.118 0 0
1 98 GLY QA 44 no 100.0 89.3 0.130 0.146 0.016 4 0 no 0.161 0 0
1 100 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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