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 |
|
|
600658 |
2naa   |
25933 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2naa
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 121
_Stereo_assign_list.Swap_count 44
_Stereo_assign_list.Swap_percentage 36.4
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 4.824
_Stereo_assign_list.Total_e_high_states 139.494
_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 3 MET QB 121 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 3 MET QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 ARG QB 105 yes 80.0 91.0 0.444 0.488 0.044 2 0 no 0.444 0 0
1 6 GLU QB 107 no 93.3 69.3 0.050 0.073 0.022 2 1 no 0.539 0 4
1 8 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 8 GLU QG 98 no 100.0 100.0 0.010 0.010 0.000 3 1 no 0.366 0 0
1 9 CYS QB 7 yes 100.0 100.0 3.182 3.182 0.000 18 3 no 0.000 0 0
1 10 PHE QB 26 no 100.0 91.6 0.014 0.015 0.001 12 1 no 0.324 0 0
1 11 SER QB 94 no 100.0 100.0 0.025 0.025 0.000 3 0 no 0.201 0 0
1 12 CYS QB 54 no 100.0 100.0 0.053 0.053 0.000 7 1 no 0.262 0 0
1 13 GLY QA 53 yes 100.0 100.0 0.690 0.690 0.000 7 1 no 0.030 0 0
1 14 ASP QB 64 yes 100.0 100.0 0.628 0.628 0.000 6 0 no 0.000 0 0
1 16 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 17 GLN QB 120 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 17 GLN QG 85 no 100.0 100.0 0.019 0.019 0.000 4 0 no 0.528 0 1
1 18 LEU QB 5 yes 100.0 99.6 1.779 1.786 0.008 19 6 no 0.304 0 0
1 18 LEU QD 1 no 100.0 95.2 14.632 15.368 0.736 32 8 no 0.142 0 0
1 19 VAL QG 16 no 100.0 100.0 10.270 10.271 0.002 14 2 no 0.166 0 0
1 20 SER QB 40 yes 100.0 99.0 0.835 0.844 0.008 9 2 no 0.295 0 0
1 21 CYS QB 11 no 100.0 100.0 0.005 0.005 0.000 15 3 no 0.208 0 0
1 23 LYS QB 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 LYS QD 58 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 23 LYS QG 81 no 6.7 100.0 0.001 0.001 0.000 5 3 no 0.000 0 0
1 24 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PRO QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 CYS QB 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 27 PRO QB 71 no 100.0 100.0 0.025 0.025 0.000 6 4 no 0.191 0 0
1 27 PRO QD 60 yes 93.3 86.5 0.159 0.184 0.025 7 5 no 0.191 0 0
1 27 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 28 LYS QB 18 no 100.0 100.0 0.016 0.016 0.000 14 4 no 0.340 0 0
1 28 LYS QD 33 no 93.3 91.4 0.001 0.001 0.000 11 4 no 0.130 0 0
1 28 LYS QE 63 yes 100.0 100.0 0.106 0.106 0.000 6 0 no 0.000 0 0
1 28 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 29 VAL QG 2 no 100.0 94.9 18.276 19.250 0.974 24 8 no 0.447 0 0
1 30 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 31 HIS QB 47 yes 100.0 100.0 0.309 0.309 0.000 8 0 no 0.000 0 0
1 33 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 34 CYS QB 90 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 35 LEU QB 70 yes 100.0 100.0 0.772 0.772 0.000 6 4 no 0.000 0 0
1 35 LEU QD 6 no 100.0 89.4 3.614 4.042 0.428 19 9 no 0.123 0 0
1 36 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 37 LEU QB 67 yes 100.0 100.0 0.637 0.637 0.000 6 3 no 0.000 0 0
1 37 LEU QD 13 no 100.0 94.3 5.566 5.904 0.339 15 8 no 0.098 0 0
1 39 LYS QB 73 no 60.0 37.7 0.011 0.030 0.019 5 0 no 0.221 0 0
1 40 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 41 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 41 PRO QD 14 yes 100.0 99.7 0.338 0.339 0.001 15 12 no 0.098 0 0
1 41 PRO QG 82 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 44 LYS QB 89 no 93.3 84.2 0.082 0.098 0.015 4 1 no 0.443 0 0
1 44 LYS QD 119 no 93.3 95.1 0.010 0.011 0.001 1 1 no 0.374 0 0
1 44 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 TRP QB 46 yes 100.0 100.0 0.570 0.570 0.000 8 0 no 0.000 0 0
1 47 CYS QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 48 PRO QD 51 no 100.0 100.0 0.002 0.002 0.000 8 4 no 0.123 0 0
1 48 PRO QG 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 49 TRP QB 25 yes 100.0 99.9 1.509 1.510 0.001 12 1 no 0.115 0 0
1 50 HIS QB 12 yes 100.0 94.9 2.718 2.862 0.145 15 5 no 0.000 0 0
1 51 GLN QB 78 no 100.0 100.0 0.045 0.045 0.000 5 2 no 0.422 0 0
1 51 GLN QE 43 no 53.3 100.0 0.011 0.011 0.000 9 6 no 0.000 0 0
1 51 GLN QG 23 yes 100.0 100.0 0.953 0.953 0.000 13 5 no 0.000 0 0
1 52 CYS QB 9 yes 100.0 100.0 0.870 0.870 0.000 16 4 no 0.000 0 0
1 53 ASP QB 39 yes 100.0 100.0 0.484 0.484 0.000 9 2 no 0.000 0 0
1 54 VAL QG 3 no 100.0 96.3 16.838 17.487 0.649 23 8 no 0.000 0 0
1 55 CYS QB 42 yes 100.0 100.0 1.410 1.410 0.000 9 4 no 0.000 0 0
1 56 GLY QA 56 yes 100.0 97.7 1.919 1.964 0.045 7 2 no 0.422 0 0
1 57 LYS QB 88 no 20.0 100.0 0.028 0.028 0.000 4 1 no 0.000 0 0
1 57 LYS QG 116 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.222 0 0
1 58 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 61 SER QB 19 yes 100.0 97.9 2.077 2.120 0.044 14 6 no 0.000 0 0
1 62 PHE QB 17 no 46.7 0.7 0.000 0.002 0.002 14 3 no 0.105 0 0
1 63 CYS QB 118 yes 100.0 100.0 0.187 0.187 0.000 1 1 no 0.000 0 0
1 64 GLU QB 114 no 100.0 100.0 0.013 0.013 0.000 1 0 no 0.139 0 0
1 64 GLU QG 8 yes 100.0 86.1 1.591 1.848 0.257 17 4 no 0.000 0 0
1 65 MET QB 22 no 100.0 100.0 0.038 0.038 0.000 13 3 no 0.265 0 0
1 65 MET QG 41 no 100.0 100.0 0.011 0.011 0.000 9 4 no 0.175 0 0
1 66 CYS QB 49 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 67 PRO QB 92 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 67 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 7 6 no 0.000 0 0
1 67 PRO QG 32 no 100.0 100.0 0.011 0.011 0.000 11 4 no 0.270 0 0
1 68 SER QB 21 yes 100.0 86.2 0.242 0.280 0.039 13 3 no 0.238 0 0
1 69 SER QB 15 yes 100.0 100.0 0.245 0.245 0.000 14 1 no 0.000 0 0
1 70 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 71 CYS QB 36 yes 100.0 100.0 0.196 0.196 0.000 10 2 no 0.000 0 0
1 72 LYS QB 113 yes 100.0 100.0 0.272 0.272 0.000 1 0 no 0.000 0 0
1 72 LYS QG 38 yes 100.0 100.0 0.285 0.285 0.000 9 0 no 0.030 0 0
1 73 GLN QB 62 yes 100.0 100.0 0.372 0.372 0.000 6 0 no 0.000 0 0
1 73 GLN QE 109 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 73 GLN QG 77 no 93.3 88.6 0.019 0.021 0.002 5 2 no 0.308 0 0
1 74 HIS QB 28 yes 100.0 100.0 0.168 0.168 0.000 12 5 no 0.000 0 0
1 75 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 75 ARG QD 10 yes 100.0 100.0 1.650 1.650 0.000 16 6 no 0.016 0 0
1 75 ARG QG 34 yes 100.0 100.0 0.299 0.299 0.000 11 6 no 0.000 0 0
1 76 GLU QB 76 yes 100.0 99.9 1.429 1.431 0.002 5 1 no 0.108 0 0
1 77 GLY QA 87 no 100.0 100.0 0.002 0.002 0.000 4 1 no 0.108 0 0
1 78 MET QB 52 yes 100.0 100.0 0.112 0.112 0.000 7 0 no 0.000 0 0
1 78 MET QG 112 no 100.0 100.0 0.061 0.061 0.000 1 0 no 0.397 0 0
1 79 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 79 LEU QD 4 no 100.0 96.7 27.657 28.601 0.944 20 9 no 0.000 0 0
1 80 PHE QB 45 no 100.0 100.0 0.009 0.009 0.000 8 0 no 0.144 0 0
1 81 ILE QG 24 yes 100.0 100.0 0.302 0.302 0.000 12 0 no 0.000 0 0
1 82 SER QB 95 yes 100.0 100.0 1.137 1.137 0.000 3 1 no 0.000 0 0
1 83 LYS QB 91 yes 100.0 100.0 0.467 0.467 0.000 3 0 no 0.000 0 0
1 83 LYS QG 111 no 100.0 100.0 0.020 0.020 0.000 1 0 no 0.449 0 0
1 84 LEU QB 65 yes 100.0 100.0 1.188 1.188 0.000 6 1 no 0.000 0 0
1 84 LEU QD 100 no 93.3 100.0 0.962 0.962 0.000 2 0 no 0.000 0 0
1 85 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 86 GLY QA 44 yes 100.0 100.0 0.394 0.394 0.000 8 0 no 0.000 0 0
1 87 ARG QB 59 yes 100.0 98.2 0.567 0.578 0.011 7 5 no 0.169 0 0
1 87 ARG QD 55 yes 100.0 100.0 0.157 0.157 0.000 7 2 no 0.000 0 0
1 87 ARG QG 108 no 93.3 86.8 0.009 0.011 0.001 2 2 no 0.169 0 0
1 88 LEU QB 20 yes 100.0 96.8 0.712 0.736 0.024 14 8 no 0.290 0 0
1 88 LEU QD 68 no 100.0 100.0 1.364 1.364 0.000 6 4 no 0.000 0 0
1 89 SER QB 50 yes 93.3 90.1 0.289 0.321 0.032 8 3 no 0.000 0 0
1 90 CYS QB 30 yes 100.0 97.6 0.181 0.186 0.004 11 3 no 0.238 0 0
1 92 GLU QB 29 no 100.0 99.7 0.029 0.029 0.000 11 2 no 0.261 0 0
1 92 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 93 HIS QB 35 no 100.0 100.0 0.004 0.004 0.000 10 0 no 0.097 0 0
1 94 ASP QB 99 no 100.0 100.0 0.022 0.022 0.000 2 0 no 0.310 0 0
stop_
save_
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