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 |
|
|
595848 |
2myv   |
25459 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2myv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.505
_Stereo_assign_list.Total_e_high_states 28.954
_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 21 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ARG QG 82 no 20.0 99.7 0.131 0.131 0.000 1 0 no 0.065 0 0
1 23 ASN QB 76 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.111 0 0
1 24 LEU QB 75 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.185 0 0
1 25 TYR QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0
1 26 PHE QB 73 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 27 GLN QB 72 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.149 0 0
1 32 TRP QB 28 no 100.0 0.0 0.000 0.024 0.024 10 0 no 0.172 0 0
1 33 LYS QB 23 no 35.0 61.4 0.014 0.023 0.009 11 1 no 0.145 0 0
1 33 LYS QD 81 no 50.0 99.4 0.495 0.498 0.003 1 0 no 0.116 0 0
1 33 LYS QG 84 no 25.0 100.0 0.013 0.013 0.000 1 1 no 0.000 0 0
1 34 ASP QB 21 no 100.0 95.2 0.422 0.443 0.021 12 4 no 0.149 0 0
1 35 CYS QB 2 no 100.0 96.7 0.730 0.755 0.025 19 3 no 0.197 0 0
1 36 ILE QG 57 no 20.0 81.0 0.003 0.004 0.001 5 1 no 0.048 0 0
1 37 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.044 0 0
1 38 GLN QB 35 no 95.0 94.7 0.076 0.080 0.004 9 1 no 0.129 0 0
1 38 GLN QG 46 no 100.0 99.7 0.292 0.293 0.001 7 2 no 0.048 0 0
1 39 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 39 ARG QD 9 no 95.0 100.0 0.761 0.761 0.000 16 7 no 0.000 0 0
1 39 ARG QG 30 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.075 0 0
1 40 TYR QB 5 no 100.0 86.4 0.020 0.023 0.003 17 3 no 0.090 0 0
1 41 LYS QB 22 no 100.0 75.4 0.050 0.066 0.016 12 6 no 0.152 0 0
1 41 LYS QG 33 no 100.0 99.3 2.572 2.591 0.019 10 6 no 0.165 0 0
1 42 ASP QB 51 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.153 0 0
1 43 GLY QA 55 no 100.0 100.0 0.005 0.005 0.000 5 0 no 0.083 0 0
1 44 ASP QB 50 no 0.0 0.0 0.000 0.018 0.018 6 0 no 0.163 0 0
1 46 ASN QB 32 no 100.0 93.8 0.543 0.579 0.036 10 5 no 0.179 0 0
1 47 ASN QB 29 no 100.0 99.3 2.570 2.589 0.019 10 2 no 0.156 0 0
1 48 ILE QG 65 no 70.0 96.7 0.165 0.170 0.006 3 0 no 0.166 0 0
1 49 TYR QB 10 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.000 0 0
1 52 ASN QB 31 no 100.0 99.9 0.655 0.656 0.000 10 3 no 0.039 0 0
1 53 ARG QB 14 no 100.0 99.5 2.120 2.131 0.011 14 3 no 0.167 0 0
1 53 ARG QD 53 no 0.0 0.0 0.000 0.001 0.001 6 2 no 0.072 0 0
1 53 ARG QG 79 no 100.0 100.0 0.009 0.009 0.000 2 2 no 0.129 0 0
1 54 ASN QB 34 no 100.0 95.7 0.720 0.752 0.032 9 0 no 0.181 0 0
1 55 GLU QB 6 no 5.0 75.3 0.000 0.000 0.000 17 6 no 0.025 0 0
1 55 GLU QG 19 no 100.0 0.0 0.000 0.021 0.021 12 3 no 0.174 0 0
1 57 ILE QG 40 no 100.0 94.2 0.046 0.048 0.003 8 0 no 0.087 0 0
1 59 ILE QG 18 no 100.0 89.8 0.077 0.085 0.009 12 1 no 0.120 0 0
1 60 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.035 0 0
1 60 GLU QG 64 no 45.0 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
1 61 GLU QB 78 no 100.0 85.5 0.039 0.046 0.007 2 2 no 0.110 0 0
1 61 GLU QG 52 no 100.0 98.5 0.622 0.631 0.009 6 2 no 0.110 0 0
1 62 TYR QB 15 no 100.0 0.0 0.000 0.002 0.002 13 2 no 0.066 0 0
1 63 LYS QB 24 no 95.0 94.6 0.276 0.292 0.016 11 2 no 0.343 0 0
1 63 LYS QG 42 no 95.0 81.7 0.081 0.099 0.018 8 2 no 0.343 0 0
1 64 VAL QG 56 no 100.0 100.0 0.880 0.880 0.000 5 1 no 0.000 0 0
1 65 PHE QB 17 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.066 0 0
1 66 VAL QG 1 no 100.0 100.0 2.152 2.152 0.000 27 3 no 0.000 0 0
1 67 ASN QB 27 no 100.0 87.2 0.059 0.068 0.009 10 0 no 0.138 0 0
1 68 GLU QB 61 no 95.0 100.0 0.572 0.572 0.000 4 3 no 0.032 0 0
1 68 GLU QG 49 no 100.0 98.6 0.250 0.254 0.003 6 0 no 0.104 0 0
1 70 CYS QB 8 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.035 0 0
1 71 HIS QB 41 no 30.0 99.6 0.039 0.039 0.000 8 2 no 0.028 0 0
1 72 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PRO QD 25 no 100.0 0.0 0.000 0.001 0.001 11 5 no 0.039 0 0
1 72 PRO QG 67 no 100.0 100.0 0.395 0.396 0.000 3 1 no 0.023 0 0
1 73 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 74 PRO QB 58 no 100.0 100.0 0.001 0.001 0.000 5 3 no 0.135 0 0
1 74 PRO QD 16 no 20.0 62.3 0.001 0.001 0.000 13 7 no 0.081 0 0
1 74 PRO QG 26 no 100.0 100.0 0.001 0.001 0.000 11 7 no 0.135 0 0
1 75 VAL QG 63 no 100.0 100.0 1.238 1.238 0.000 3 0 no 0.000 0 0
1 76 ILE QG 48 no 60.0 98.4 0.826 0.840 0.013 6 0 no 0.136 0 0
1 77 LEU QB 62 no 100.0 100.0 0.568 0.568 0.000 3 0 no 0.000 0 0
1 77 LEU QD 3 no 100.0 100.0 0.722 0.722 0.000 18 8 no 0.000 0 0
1 78 PRO QB 20 no 100.0 0.0 0.000 0.010 0.010 12 4 no 0.115 0 0
1 78 PRO QD 43 no 100.0 100.0 0.165 0.165 0.000 8 5 no 0.000 0 0
1 78 PRO QG 38 no 100.0 0.0 0.000 0.002 0.002 9 5 no 0.064 0 0
1 79 ASP QB 47 no 100.0 99.9 0.092 0.092 0.000 6 0 no 0.031 0 0
1 80 ARG QB 36 no 100.0 84.2 0.053 0.063 0.010 9 2 no 0.153 0 0
1 80 ARG QG 60 no 95.0 98.6 0.700 0.710 0.010 4 2 no 0.153 0 0
1 81 SER QB 83 no 100.0 99.6 1.590 1.597 0.006 1 1 no 0.165 0 0
1 82 VAL QG 13 no 85.0 100.0 0.057 0.057 0.000 14 3 no 0.000 0 0
1 83 LEU QB 39 no 100.0 94.7 0.075 0.079 0.004 8 0 no 0.105 0 0
1 83 LEU QD 12 no 100.0 100.0 2.289 2.289 0.000 15 3 no 0.000 0 0
1 85 GLY QA 11 no 100.0 99.9 1.061 1.062 0.001 15 2 no 0.072 0 0
1 87 PHE QB 4 no 100.0 96.3 0.734 0.762 0.028 17 0 no 0.171 0 0
1 89 SER QB 54 no 70.0 98.1 0.408 0.416 0.008 5 0 no 0.250 0 0
1 91 TYR QB 7 no 100.0 0.0 0.000 0.011 0.011 16 0 no 0.125 0 0
1 93 ASP QB 70 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.242 0 0
1 94 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 95 ASP QB 68 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.157 0 0
1 96 GLU QB 59 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.157 0 0
1 96 GLU QG 80 no 45.0 86.5 0.010 0.012 0.002 1 0 no 0.106 0 0
stop_
save_
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