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 |
|
|
626336 |
5oun   |
34173 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5oun
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.654
_Stereo_assign_list.Total_e_high_states 136.475
_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 4 MET QB 102 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.172 0 0
1 5 GLU QB 78 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.146 0 0
1 7 GLU QB 77 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 7 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 8 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 8 LEU QD 24 no 100.0 0.0 0.000 0.011 0.011 12 4 no 0.144 0 0
1 9 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 GLU QB 16 no 100.0 94.9 1.530 1.612 0.082 15 3 no 0.000 0 0
1 10 GLU QG 18 no 100.0 93.2 1.540 1.652 0.112 14 1 no 0.202 0 0
1 11 GLY QA 5 no 100.0 96.0 3.420 3.563 0.142 19 6 no 0.053 0 0
1 12 GLU QB 43 no 100.0 100.0 0.514 0.514 0.000 8 3 no 0.038 0 0
1 12 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 VAL QG 1 no 95.0 94.4 51.896 54.978 3.082 44 8 yes 2.641 16 22
1 14 VAL QG 17 no 0.0 0.0 0.000 0.006 0.006 14 0 no 0.218 0 0
1 15 GLU QB 20 no 100.0 57.8 0.542 0.937 0.395 14 2 no 0.076 0 0
1 15 GLU QG 76 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.166 0 0
1 16 ILE QG 79 no 100.0 0.0 0.000 0.091 0.091 4 2 no 0.000 0 0
1 17 GLN QB 41 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.097 0 0
1 17 GLN QE 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 17 GLN QG 56 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.134 0 0
1 18 ILE QG 40 no 100.0 100.0 3.573 3.573 0.001 8 0 no 0.093 0 0
1 19 ASP QB 55 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.077 0 0
1 20 ARG QB 99 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.052 0 0
1 20 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.091 0 0
1 21 SER QB 74 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.196 0 0
1 22 ILE QG 54 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.171 0 0
1 26 HIS QB 53 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.168 0 0
1 27 LYS QB 12 no 100.0 99.3 0.601 0.605 0.004 16 1 no 0.107 0 0
1 27 LYS QG 30 no 100.0 99.7 1.019 1.023 0.004 9 1 no 0.145 0 0
1 28 GLN QB 73 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 28 GLN QE 39 no 100.0 99.9 2.107 2.109 0.003 8 0 no 0.150 0 0
1 29 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 30 LYS QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LYS QG 51 no 100.0 100.0 2.822 2.823 0.001 6 0 no 0.090 0 0
1 31 LEU QB 9 no 100.0 100.0 1.192 1.192 0.000 17 5 no 0.051 0 0
1 31 LEU QD 13 no 100.0 0.0 0.000 0.013 0.013 16 2 no 0.175 0 0
1 33 ILE QG 4 no 100.0 100.0 5.957 5.959 0.002 20 2 no 0.054 0 0
1 34 LYS QB 21 no 95.0 97.9 1.533 1.567 0.033 12 0 no 0.571 0 1
1 37 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 MET QB 60 no 100.0 100.0 0.550 0.550 0.000 5 0 no 0.000 0 0
1 39 GLU QB 38 no 100.0 99.9 0.349 0.349 0.000 8 0 no 0.037 0 0
1 39 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 41 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 42 TYR QB 11 no 100.0 99.6 1.074 1.078 0.004 16 1 no 0.110 0 0
1 43 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 43 GLU QG 36 no 100.0 99.7 0.738 0.740 0.002 8 0 no 0.097 0 0
1 44 LEU QB 71 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.203 0 0
1 44 LEU QD 6 no 100.0 0.0 0.000 0.012 0.012 18 2 no 0.164 0 0
1 46 ASN QD 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.064 0 0
1 47 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QG 34 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.111 0 0
1 48 MET QB 42 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 48 MET QG 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.050 0 0
1 49 ILE QG 19 no 100.0 100.0 2.216 2.216 0.001 14 2 no 0.052 0 0
1 50 ASP QB 29 no 100.0 98.9 0.669 0.676 0.008 9 0 no 0.117 0 0
1 51 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LEU QB 8 no 100.0 99.0 2.227 2.249 0.022 17 5 no 0.166 0 0
1 52 LEU QD 3 no 100.0 100.0 19.875 19.875 0.000 27 6 no 0.014 0 0
1 55 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 56 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 56 LYS QD 92 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.179 0 0
1 57 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 ASP QB 7 no 100.0 95.1 0.811 0.852 0.042 17 3 no 0.127 0 0
1 62 VAL QG 10 no 100.0 0.0 0.000 0.005 0.005 16 0 no 0.185 0 0
1 63 ILE QG 28 no 100.0 100.0 1.132 1.132 0.000 9 0 no 0.000 0 0
1 64 SER QB 25 no 100.0 0.0 0.000 0.007 0.007 12 6 no 0.046 0 0
1 65 ILE QG 14 no 100.0 99.8 0.357 0.357 0.001 15 1 no 0.081 0 0
1 66 ASP QB 22 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.097 0 0
1 67 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 LYS QG 45 no 85.0 83.5 1.126 1.349 0.223 7 0 yes 1.129 2 6
1 69 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 GLY QA 44 no 100.0 100.0 1.001 1.001 0.000 7 0 no 0.041 0 0
1 71 LYS QB 15 yes 80.0 76.6 0.761 0.992 0.232 15 2 no 0.899 0 7
1 71 LYS QG 48 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.088 0 0
1 72 ILE QG 26 no 100.0 100.0 0.784 0.784 0.000 11 2 no 0.006 0 0
1 74 LYS QB 32 no 85.0 100.0 0.120 0.120 0.000 8 0 no 0.000 0 0
1 74 LYS QG 47 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.077 0 0
1 75 LEU QB 23 no 100.0 99.9 0.700 0.701 0.000 12 4 no 0.058 0 0
1 75 LEU QD 2 no 95.0 94.8 18.086 19.071 0.984 37 10 yes 2.085 8 11
1 76 GLY QA 91 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.221 0 0
1 77 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 79 PHE QB 68 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.210 0 0
1 81 ARG QB 67 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.141 0 0
1 82 SER QB 66 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.254 0 0
1 83 ARG QB 65 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.228 0 0
1 84 ASP QB 64 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.118 0 0
1 85 TYR QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 MET QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 88 MET QG 46 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.111 0 0
1 91 ASP QB 62 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 94 PHE QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 VAL QG 31 no 100.0 0.0 0.000 0.036 0.036 8 0 no 0.349 0 0
1 96 GLN QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 CYS QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 99 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 101 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 102 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LEU QD 82 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 103 GLN QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 ARG QB 61 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.092 0 0
1 106 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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