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 |
|
|
615158 |
5x5s   |
36061 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5x5s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_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 10
_Stereo_assign_list.Total_e_low_states 0.096
_Stereo_assign_list.Total_e_high_states 81.555
_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 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ILE QG 34 no 100.0 100.0 1.764 1.765 0.000 10 1 no 0.063 0 0
1 21 GLY QA 86 no 100.0 100.0 2.596 2.597 0.001 5 2 no 0.063 0 0
1 22 GLU QB 33 no 100.0 99.1 1.780 1.795 0.016 10 1 no 0.120 0 0
1 23 GLY QA 81 no 70.0 100.0 0.517 0.517 0.000 5 0 no 0.017 0 0
1 24 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 25 MET QB 24 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 27 GLN QB 28 no 60.0 100.0 0.039 0.039 0.000 11 4 no 0.008 0 0
1 27 GLN QE 37 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.069 0 0
1 28 CYS QB 80 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.035 0 0
1 29 ASP QB 62 no 80.0 99.6 0.231 0.232 0.001 7 0 no 0.084 0 0
1 30 ASN QD 73 no 80.0 100.0 1.225 1.225 0.000 6 2 no 0.026 0 0
1 31 PRO QB 36 no 100.0 98.7 1.222 1.238 0.016 10 3 no 0.181 0 0
1 31 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 31 PRO QG 38 no 100.0 98.8 0.417 0.423 0.005 10 5 no 0.086 0 0
1 35 GLY QA 61 no 100.0 68.1 0.004 0.006 0.002 7 0 no 0.114 0 0
1 36 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0
1 38 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LEU QB 27 no 70.0 100.0 0.244 0.244 0.000 11 4 no 0.023 0 0
1 43 LEU QD 7 no 90.0 100.0 1.841 1.842 0.000 17 5 no 0.014 0 0
1 44 TYR QE 121 no 80.0 100.0 1.193 1.193 0.000 1 0 no 0.000 0 0
1 45 VAL QG 2 no 100.0 100.0 0.814 0.814 0.000 24 5 no 0.041 0 0
1 46 VAL QG 4 no 90.0 100.0 4.042 4.044 0.001 19 4 no 0.072 0 0
1 47 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 48 ASP QB 60 no 10.0 26.8 0.001 0.002 0.001 7 0 no 0.063 0 0
1 49 PHE QB 11 no 40.0 53.7 0.002 0.004 0.002 15 0 no 0.084 0 0
1 51 ASP QB 59 no 40.0 100.0 0.372 0.372 0.000 7 0 no 0.016 0 0
1 53 SER QB 120 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 TRP QB 85 no 30.0 99.9 0.176 0.176 0.000 5 2 no 0.038 0 0
1 55 LYS QB 41 no 50.0 99.9 0.334 0.334 0.000 9 0 no 0.037 0 0
1 56 GLN QE 119 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 PRO QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 PRO QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 HIS QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ARG QD 96 no 40.0 99.9 0.260 0.260 0.000 4 0 no 0.027 0 0
1 60 ARG QG 69 no 10.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 TYR QB 68 no 70.0 99.4 0.635 0.638 0.004 6 0 no 0.127 0 0
1 64 TYR QD 78 no 100.0 100.0 6.321 6.321 0.000 5 0 no 0.007 0 0
1 64 TYR QE 118 no 100.0 100.0 9.472 9.472 0.000 1 0 no 0.043 0 0
1 65 VAL QG 14 no 100.0 99.8 3.022 3.028 0.006 14 4 no 0.097 0 0
1 66 GLY QA 67 no 30.0 99.4 0.335 0.338 0.002 6 0 no 0.078 0 0
1 67 GLU QB 25 no 100.0 98.8 0.178 0.180 0.002 11 2 no 0.084 0 0
1 68 ASN QB 53 no 50.0 99.9 0.236 0.236 0.000 8 4 no 0.039 0 0
1 68 ASN QD 19 no 40.0 99.8 0.211 0.211 0.000 13 4 no 0.039 0 0
1 70 TYR QB 77 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 71 GLN QE 45 no 60.0 99.9 0.029 0.029 0.000 9 3 no 0.016 0 0
1 73 VAL QG 29 no 20.0 100.0 0.280 0.280 0.000 11 5 no 0.016 0 0
1 74 VAL QG 5 no 100.0 100.0 4.798 4.798 0.000 19 5 no 0.039 0 0
1 75 ASP QB 63 no 50.0 100.0 0.271 0.271 0.000 7 1 no 0.007 0 0
1 77 LYS QB 58 no 40.0 100.0 0.256 0.256 0.000 7 0 no 0.027 0 0
1 79 GLY QA 76 no 100.0 99.3 0.753 0.759 0.006 5 0 no 0.082 0 0
1 81 PHE QB 95 no 90.0 60.2 0.000 0.000 0.000 4 0 no 0.020 0 0
1 82 ARG QD 30 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.000 0 0
1 82 ARG QG 15 no 60.0 100.0 0.294 0.294 0.000 14 6 no 0.000 0 0
1 82 ARG QH1 117 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.030 0 0
1 83 MET QB 66 no 100.0 100.0 0.978 0.978 0.000 6 0 no 0.055 0 0
1 84 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 84 GLN QE 6 no 70.0 99.9 0.572 0.572 0.000 19 13 no 0.029 0 0
1 84 GLN QG 116 no 10.0 97.7 0.010 0.010 0.000 1 0 no 0.043 0 0
1 85 TYR QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 SER QB 18 no 90.0 100.0 0.955 0.955 0.000 13 2 no 0.026 0 0
1 88 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 88 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 89 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 91 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 92 PRO QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 PRO QD 115 no 70.0 100.0 0.209 0.209 0.000 1 0 no 0.003 0 0
1 93 GLN QB 26 no 20.0 99.7 0.049 0.049 0.000 11 4 no 0.030 0 0
1 93 GLN QE 87 no 30.0 100.0 0.331 0.331 0.000 5 3 no 0.004 0 0
1 94 PHE QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 ASP QB 20 no 80.0 99.4 0.270 0.272 0.002 12 0 no 0.065 0 0
1 98 GLY QA 72 no 20.0 100.0 0.039 0.039 0.000 6 2 no 0.000 0 0
1 99 LEU QD 17 no 100.0 100.0 2.179 2.180 0.000 13 1 no 0.043 0 0
1 100 GLU QB 16 no 90.0 93.1 0.237 0.254 0.017 13 0 no 0.130 0 0
1 100 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LEU QB 12 no 100.0 99.9 1.894 1.895 0.001 15 3 no 0.041 0 0
1 101 LEU QD 22 no 100.0 100.0 6.297 6.297 0.001 12 5 no 0.041 0 0
1 103 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 103 PRO QG 84 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.041 0 0
1 104 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 105 LYS QB 23 no 100.0 100.0 0.000 0.000 0.000 11 0 no 0.011 0 0
1 109 LEU QB 54 no 40.0 100.0 0.022 0.022 0.000 8 5 no 0.000 0 0
1 109 LEU QD 8 no 90.0 100.0 1.272 1.273 0.000 17 7 no 0.028 0 0
1 111 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 112 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 113 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 116 GLN QE 106 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 117 ASP QB 43 no 20.0 100.0 0.113 0.113 0.000 9 2 no 0.000 0 0
1 120 VAL QG 1 no 60.0 100.0 0.170 0.170 0.000 25 10 no 0.000 0 0
1 122 LEU QD 101 no 20.0 100.0 0.056 0.056 0.000 4 1 no 0.000 0 0
1 123 PRO QB 48 no 70.0 99.9 0.069 0.069 0.000 8 0 no 0.020 0 0
1 123 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 7 6 no 0.000 0 0
1 123 PRO QG 39 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 124 GLU QB 64 no 90.0 99.7 0.073 0.073 0.000 7 2 no 0.035 0 0
1 124 GLU QG 83 no 90.0 100.0 1.005 1.005 0.000 5 2 no 0.000 0 0
1 126 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 GLN QE 55 no 30.0 100.0 0.003 0.003 0.000 8 6 no 0.000 0 0
1 127 GLN QG 10 no 90.0 100.0 0.691 0.692 0.000 16 8 no 0.037 0 0
1 128 TYR QB 91 no 10.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 128 TYR QD 88 no 100.0 100.0 1.587 1.587 0.000 5 4 no 0.023 0 0
1 129 VAL QG 3 no 100.0 100.0 6.028 6.028 0.000 21 3 no 0.021 0 0
1 130 TRP QB 51 no 60.0 100.0 0.277 0.277 0.000 8 1 no 0.017 0 0
1 131 SER QB 122 no 10.0 100.0 0.020 0.020 0.000 1 1 no 0.000 0 0
1 132 LEU QB 50 no 100.0 100.0 0.000 0.000 0.000 8 1 no 0.044 0 0
1 132 LEU QD 9 no 80.0 100.0 1.967 1.967 0.000 16 4 no 0.031 0 0
1 133 LYS QB 32 no 20.0 88.5 0.002 0.002 0.000 10 1 no 0.048 0 0
1 133 LYS QD 100 no 80.0 100.0 1.183 1.184 0.000 4 1 no 0.048 0 0
1 134 PHE QB 71 no 80.0 99.9 0.394 0.394 0.000 6 1 no 0.028 0 0
1 137 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 138 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 141 GLU QB 21 no 60.0 100.0 0.126 0.126 0.000 12 4 no 0.024 0 0
1 141 GLU QG 46 no 90.0 99.8 0.945 0.946 0.001 9 4 no 0.086 0 0
1 142 GLN QB 47 no 100.0 100.0 2.526 2.527 0.000 9 5 no 0.018 0 0
1 142 GLN QE 52 no 80.0 100.0 0.497 0.497 0.000 8 2 no 0.000 0 0
1 142 GLN QG 82 no 100.0 100.0 0.424 0.424 0.000 5 2 no 0.018 0 0
1 144 MET QG 31 no 100.0 100.0 1.385 1.385 0.000 10 1 no 0.024 0 0
1 145 VAL QG 13 no 40.0 99.4 0.000 0.000 0.000 14 4 no 0.005 0 0
1 146 SER QB 35 no 90.0 100.0 0.433 0.433 0.000 10 3 no 0.021 0 0
1 147 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 147 LYS QG 108 no 10.0 99.5 0.000 0.000 0.000 2 0 no 0.004 0 0
1 149 PRO QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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