###################### # Order parameters # ###################### save_order_parameter_list_b2m _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_list_b2m _Order_parameter_list.Entry_ID 26713 _Order_parameter_list.ID 1 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units s _Order_parameter_list.Tau_f_val_units s _Order_parameter_list.Tau_s_val_units s _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details 'Bond_length_val: 1.02e-10.' _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 7 '600.18 MHz R1' 1 $sample_1 . 26713 1 8 '600.18 MHz R2' . . . 26713 1 9 '600.18 MHz steady-state NOE' . . . 26713 1 10 '750.46 MHz R1' . . . 26713 1 11 '750.46 MHz R2' . . . 26713 1 12 '750.46 MHz steady-state NOE' . . . 26713 1 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 1 $relax . . 26713 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 2 2 3 3 GLN N N 15 0.55786591383 0.0293993633977 . . . . 1.01497138865e-09 8.40865892189e-11 . . . 'S2f, S2, ts' 0.782985538942 0.0316971071765 0.712485590042 0.0271138535026 . . . . . . . . . 26713 1 2 . 2 2 8 8 ILE N N 15 -1.61355279661e-15 0.172303552699 . . . . 1.47959415415e-09 2.48712551092e-10 4.98417022488e-37 1.43474619079e-37 . 'S2f, S2, ts, Rex' 0.214923476113 0.143896518973 -9.42749210831e-13 0.310100728265 . . . . . . . . . 26713 1 3 . 2 2 9 9 GLN N N 15 0.883541043788 0.0545758317532 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 1 4 . 2 2 12 12 SER N N 15 0.821454686957 0.0469054670375 1.33575834323e-11 9.36158553867e-12 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 1 5 . 2 2 13 13 ARG N N 15 . . . . . . . . . . . . . . . . . . . . . . . . . 26713 1 6 . 2 2 14 14 HIS N N 15 0.862219326713 0.0308184390535 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 1 7 . 2 2 17 17 GLU N N 15 0.958218542202 0.0217888740185 4.98066331126e-10 3.15433830748e-10 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 1 8 . 2 2 19 19 GLY N N 15 0.801948752383 0.0567174534735 1.19504347009e-11 1.06526238284e-11 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 1 9 . 2 2 20 20 LYS N N 15 0.959185848433 0.0176868199406 4.34687438443e-11 1.55174833707e-10 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 1 10 . 2 2 23 23 PHE N N 15 0.757004299542 0.0601061032667 1.22236726222e-11 6.17950355578e-12 . . . . 1.29550976657e-37 6.55090267284e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 1 11 . 2 2 25 25 ASN N N 15 0.904959866895 0.0567517257691 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 1 12 . 2 2 26 26 CYS N N 15 0.857867623513 0.0459651325984 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 1 13 . 2 2 27 27 TYR N N 15 0.754152848521 0.079478405113 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 1 14 . 2 2 29 29 SER N N 15 . . . . . . . . . . . . . . . . . . . . . . . . . 26713 1 15 . 2 2 30 30 GLY N N 15 0.845602150055 0.0452248791443 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 1 16 . 2 2 31 31 PHE N N 15 0.800537241415 0.0488578250155 . . . . 9.08912364316e-10 3.93604385585e-10 . . . 'S2f, S2, ts' 0.841773411333 0.0514200675815 0.951012743617 0.0264815096297 . . . . . . . . . 26713 1 17 . 2 2 34 34 SER N N 15 . . . . . . . . . . . . . . . . . . . . . . . . . 26713 1 18 . 2 2 35 35 ASP N N 15 0.862611129228 0.0154282100159 2.3096020869e-11 4.69084175723e-12 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 1 19 . 2 2 37 37 GLU N N 15 0.77299748939 0.0592566754165 5.70354454373e-12 4.63854861422e-12 . . . . 1.54137927924e-37 6.82487938766e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 1 20 . 2 2 38 38 VAL N N 15 0.32894305115 0.0409215988699 . . . . 1.2171694087e-08 4.8251353956e-09 . . . 'S2f, S2, ts' 0.518932867086 0.0251953843917 0.633883633213 0.0972838013739 . . . . . . . . . 26713 1 21 . 2 2 40 40 LEU N N 15 0.765675600967 0.0389100971036 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 1 22 . 2 2 41 41 LEU N N 15 0.912991809739 0.0479994354376 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 1 23 . 2 2 43 43 ASN N N 15 0.969251467633 0.020905556932 1.05216383656e-09 1.79641333446e-09 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 1 24 . 2 2 44 44 GLY N N 15 0.893066709652 0.0613974630772 3.61615794358e-11 2.0159661831e-10 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 1 25 . 2 2 45 45 GLU N N 15 0.861811588467 0.0270787350409 1.63949572407e-11 4.88425030954e-12 . . . . 8.805414744e-38 2.77224761838e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 1 26 . 2 2 46 46 ARG N N 15 . . . . . . . . . . . . . . . . . . . . . . . . . 26713 1 27 . 2 2 47 47 ILE N N 15 0.8537016838 0.0570789362393 2.64567062661e-11 6.80047957592e-11 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 1 28 . 2 2 48 48 GLU N N 15 0.911780418533 0.0419258811403 6.29777516518e-11 1.39183372799e-10 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 1 29 . 2 2 49 49 LYS N N 15 0.63696358908 0.0246381373278 . . . . 4.85669902929e-10 1.20523463828e-10 . . . 'S2f, S2, ts' 0.707394271151 0.0348092762228 0.90043645398 0.0265646981644 . . . . . . . . . 26713 1 30 . 2 2 51 51 GLU N N 15 0.738394490689 0.043223559374 2.24811238281e-11 5.94545665687e-12 . . . . 1.55215417007e-37 5.61783464519e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 1 31 . 2 2 52 52 HIS N N 15 0.832713427929 0.0208602427689 1.46114601397e-11 3.67888849749e-12 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 1 32 . 2 2 53 53 SER N N 15 . . . . . . . . . . . . . . . . . . . . . . . . . 26713 1 33 . 2 2 54 54 ASP N N 15 . . . . . . . . . . . . . . . . . . . . . . . . . 26713 1 34 . 2 2 55 55 LEU N N 15 . . . . . . . . . . . . . . . . . . . . . . . . . 26713 1 35 . 2 2 56 56 SER N N 15 0.85047543042 0.0485697035388 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 1 36 . 2 2 57 57 PHE N N 15 0.783186777451 0.0320861780648 . . . . 8.03555637499e-10 4.49393316322e-10 . . . 'S2f, S2, ts' 0.810179123201 0.0653762788916 0.966683483964 0.0504546760051 . . . . . . . . . 26713 1 37 . 2 2 58 58 SER N N 15 0.870570155022 0.0539618594751 1.76959143577e-11 1.04467480258e-10 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 1 38 . 2 2 60 60 ASP N N 15 0.899405961333 0.0455946691565 2.67719793267e-11 1.42430541744e-10 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 1 39 . 2 2 61 61 TRP N N 15 0.937873073445 0.0380671862694 2.91139647322e-11 2.20991638085e-10 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 1 40 . 2 2 61 61 TRP NE1 N 15 0.747817972907 0.030824652304 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 1 41 . 2 2 62 62 SER N N 15 0.906522687425 0.0570241084946 . . . . . . 2.13023091754e-37 7.4398696579e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 1 42 . 2 2 63 63 PHE N N 15 0.49460557272 0.0659379134891 . . . . 4.84598041846e-09 4.41516076436e-09 . . . 'S2f, S2, ts' 0.627668461523 0.0421124108488 0.788004500848 0.095797312851 . . . . . . . . . 26713 1 43 . 2 2 64 64 TYR N N 15 0.814393415994 0.0675904402806 . . . . . . 1.4462218107e-37 8.53603448874e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 1 44 . 2 2 65 65 LEU N N 15 0.831259602796 0.0698261223993 . . . . 1.47436120344e-09 1.88888787205e-09 . . . 'S2f, S2, ts' 0.869894970548 0.0628835359123 0.955586169526 0.0306978641754 . . . . . . . . . 26713 1 45 . 2 2 66 66 LEU N N 15 . . . . . . . . . . . . . . . . . . . . . . . . . 26713 1 46 . 2 2 67 67 TYR N N 15 0.84124033766 0.0723280573357 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 1 47 . 2 2 68 68 TYR N N 15 0.798189440106 0.049545056782 . . . . . . 1.80550874764e-37 6.26668391843e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 1 48 . 2 2 69 69 THR N N 15 0.908048930754 0.0456812035986 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 1 49 . 2 2 70 70 GLU N N 15 0.87690351134 0.0253678123594 3.07041266666e-11 1.03045674295e-11 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 1 50 . 2 2 71 71 PHE N N 15 0.879234610497 0.0474615272243 2.41439622903e-11 9.99188420326e-11 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 1 51 . 2 2 72 72 THR N N 15 0.836125158577 0.0638065091835 1.28544304766e-11 6.68673362834e-11 . . . . 1.32370456433e-37 6.2747997814e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 1 52 . 2 2 74 74 THR N N 15 0.807200496897 0.0446305130071 1.20308572286e-11 6.07633916865e-12 . . . . 1.11691924482e-37 4.59065551712e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 1 53 . 2 2 75 75 GLU N N 15 . . . . . . . . . . . . . . . . . . . . . . . . . 26713 1 54 . 2 2 76 76 LYS N N 15 0.843888295595 0.0367603887516 4.38953895932e-11 3.91392563927e-11 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 1 55 . 2 2 77 77 ASP N N 15 0.952023026225 0.0216461377361 2.79479183613e-11 1.33999361055e-10 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 1 56 . 2 2 79 79 TYR N N 15 0.811213418156 0.0515962906605 1.12632358972e-11 7.66346021665e-12 . . . . 1.11977805825e-37 5.73078899115e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 1 57 . 2 2 81 81 CYS N N 15 0.915628304109 0.0357365264477 2.13317721981e-11 6.06512516419e-10 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 1 58 . 2 2 82 82 ARG N N 15 . . . . . . . . . . . . . . . . . . . . . . . . . 26713 1 59 . 2 2 83 83 VAL N N 15 0.910023216352 0.0484279351334 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 1 60 . 2 2 84 84 ASN N N 15 0.90061257235 0.0399077178534 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 1 61 . 2 2 85 85 HIS N N 15 0.894224241376 0.0247951536586 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 1 62 . 2 2 86 86 VAL N N 15 . . . . . . . . . . . . . . . . . . . . . . . . . 26713 1 63 . 2 2 87 87 THR N N 15 0.920075846687 0.046050130046 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 1 64 . 2 2 88 88 LEU N N 15 0.912127019939 0.036001794272 1.98540229375e-11 7.08708845017e-11 . . . . 1.06541521675e-37 4.49415252606e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 1 65 . 2 2 90 90 GLN N N 15 0.944246123159 0.0117905038778 9.55845759613e-11 6.12319442931e-11 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 1 66 . 2 2 92 92 LYS N N 15 0.803805097257 0.0423782632466 2.10972361729e-11 7.39037266071e-12 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 1 67 . 2 2 93 93 ILE N N 15 0.797961691821 0.0368507640658 . . 3.36263679147e-11 1.54584132657e-11 8.01410535445e-09 5.78080052849e-09 . . . 'S2f, tf, S2, ts' 0.871338422592 0.026228470272 0.91578848256 0.0380466499342 . . . . . . . . . 26713 1 68 . 2 2 94 94 VAL N N 15 0.923193106259 0.0447354332332 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 1 69 . 2 2 95 95 LYS N N 15 0.894696750047 0.0446134733258 . . . . 8.87621892322e-10 3.81722517924e-10 . . . 'S2f, S2, ts' 0.937101298816 0.0386541965958 0.954749237011 0.0165387999578 . . . . . . . . . 26713 1 70 . 2 2 96 96 TRP N N 15 0.730436834584 0.0694137076985 6.58892704325e-12 5.59261442981e-12 . . . . 1.57272032404e-37 7.35787100241e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 1 71 . 2 2 96 96 TRP NE1 N 15 0.436626868083 0.224891892561 . . . . 1.48697882942e-09 1.08062117582e-09 2.41665411698e-37 1.60105203253e-37 . 'S2f, S2, ts, Rex' 0.501645789542 0.237265056952 0.870388782654 0.289745632757 . . . . . . . . . 26713 1 72 . 2 2 97 97 ASP N N 15 0.96254083022 0.0292213067851 1.2391702189e-10 2.52807556289e-10 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 1 73 . 2 2 98 98 ARG N N 15 0.758959369278 0.0753413294837 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 1 74 . 2 2 99 99 ASP N N 15 0.919322611652 0.0242832287386 4.28570247004e-11 6.52800181506e-11 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 1 75 . 2 2 100 100 MET N N 15 0.837839787326 0.0190257785217 2.23849956649e-11 4.7768771457e-12 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 1 stop_ save_ ###################### # Order parameters # ###################### save_order_parameter_list_bottom _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_list_bottom _Order_parameter_list.Entry_ID 26713 _Order_parameter_list.ID 2 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units s _Order_parameter_list.Tau_f_val_units s _Order_parameter_list.Tau_s_val_units s _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details 'Bond_length_val: 1.02e-10.' _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 1 '600.18 MHz R1' 1 $sample_1 . 26713 2 2 '600.18 MHz R2' . . . 26713 2 3 '600.18 MHz steady-state NOE' . . . 26713 2 4 '750.46 MHz R1' . . . 26713 2 5 '750.46 MHz R2' . . . 26713 2 6 '750.46 MHz steady-state NOE' . . . 26713 2 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 1 $relax . . 26713 2 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 201 201 LYS N N 15 0.6640872833 0.012320070788 3.41519006681e-12 1.88891879764e-12 . . . . 2.56311292061e-37 2.04991088408e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 2 . 1 1 203 203 HIS N N 15 0.684121452984 0.0125078480495 5.57327799731e-12 2.20214296541e-12 . . . . 1.86713174124e-37 1.62742109316e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 3 . 1 1 206 206 HIS N N 15 0.802159593292 0.00617719732036 1.0291959372e-11 1.89247689809e-12 . . . . 4.97182005298e-38 5.7391653317e-39 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 4 . 1 1 207 207 HIS N N 15 0.73216027503 0.00581065268493 7.58307837319e-12 1.75941485177e-12 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 2 5 . 1 1 209 209 ILE N N 15 0.845693069713 0.00766870418363 . . . . 2.40546009284e-10 1.61156727415e-10 . . . 'S2f, S2, ts' 0.871011267834 0.0538254597385 0.964522870152 0.049850466758 . . . . . . . . . 26713 2 6 . 1 1 210 210 SER N N 15 0.663775638188 0.00651268912291 . . 1.52881646659e-11 5.45886639424e-12 2.27492934588e-09 6.906269079e-10 . . . 'S2f, tf, S2, ts' 0.784821927048 0.0100611889235 0.8429088448 0.00797866656726 . . . . . . . . . 26713 2 7 . 1 1 212 212 HIS N N 15 0.709973702869 0.0221368091003 . . . . 1.09637010532e-09 2.33391207764e-10 . . . 'S2f, S2, ts' 0.794540544438 0.0199079050507 0.899001311071 0.0163747760865 . . . . . . . . . 26713 2 8 . 1 1 213 213 GLU N N 15 0.804949355843 0.00576978413131 . . . . 1.0659496423e-09 1.21400363673e-10 . . . 'S2f, S2, ts' 0.851951375758 0.00510110777512 0.935399623187 0.00383650422614 . . . . . . . . . 26713 2 9 . 1 1 214 214 ALA N N 15 0.854916846308 0.00531007931783 . . . . 1.58396129858e-10 3.70330661783e-10 . . . 'S2f, S2, ts' 0.863430551987 0.0691398472957 0.986388482246 0.0665046476273 . . . . . . . . . 26713 2 10 . 1 1 215 215 THR N N 15 0.702453785101 0.00674165492761 5.21241585887e-12 1.34681396177e-12 . . . . 2.32228433804e-37 8.37528925149e-39 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 11 . 1 1 216 216 LEU N N 15 0.828224300187 0.00575616727207 . . . . . . 4.97140537355e-38 6.40517386564e-39 . 'S2, Rex' . . . . . . . . . . . . . 26713 2 12 . 1 1 218 218 CYS N N 15 0.701673612555 0.0117084146435 . . . . . . 2.49909015068e-37 1.87644056696e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 2 13 . 1 1 219 219 TRP N N 15 0.634683733044 0.0115559613254 3.16885991549e-12 1.49904401311e-12 . . . . 3.56160261222e-37 2.09343619894e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 14 . 1 1 220 220 ALA N N 15 0.670089051311 0.0103514499588 . . . . . . 2.59974874401e-37 1.85885343362e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 2 15 . 1 1 222 222 GLY N N 15 0.656022855211 0.010310664101 1.25201660263e-11 1.36436915574e-12 . . . . 1.62822906802e-37 1.23597983212e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 16 . 1 1 223 223 PHE N N 15 0.829036077043 0.0104465340195 2.37721321232e-11 3.12711186857e-12 . . . . 5.69809205073e-38 1.06555997971e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 17 . 1 1 228 228 ILE N N 15 0.691602237941 0.00881301148389 3.60564019035e-12 1.81127168388e-12 . . . . 2.53633465739e-37 1.15488331702e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 18 . 1 1 229 229 THR N N 15 0.529790892118 0.00712544873535 . . . . 1.2276833403e-09 8.73942925135e-11 . . . 'S2f, S2, ts' 0.65123439169 0.00696038070771 0.825386047706 0.00697042034803 . . . . . . . . . 26713 2 19 . 1 1 231 231 THR N N 15 0.701482373238 0.0107099602988 6.90830891246e-12 2.08956336517e-12 . . . . 2.09229716538e-37 1.34072409224e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 20 . 1 1 232 232 TRP N N 15 0.736461067759 0.00881990448308 8.87422318166e-12 1.81491489565e-12 . . . . 2.43809864774e-37 1.0840741667e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 21 . 1 1 233 233 GLN N N 15 0.827065449234 0.00607248571399 1.0354398759e-11 2.10015397993e-12 . . . . 2.67763327741e-39 4.16946213408e-39 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 22 . 1 1 234 234 ARG N N 15 0.850669202469 0.00525743680827 2.20494688623e-11 2.43376068402e-12 . . . . 9.83931753675e-40 3.30095018474e-39 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 23 . 1 1 235 235 ASP N N 15 0.884937991236 0.00585942359104 2.63340341603e-11 3.79095118176e-12 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 2 24 . 1 1 236 236 GLY N N 15 0.881392676161 0.00863552908325 2.84846346787e-11 4.94926071972e-12 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 2 25 . 1 1 237 237 GLU N N 15 0.85140610164 0.00499669898792 . . . . 6.72174281265e-10 5.63347917748e-11 . . . 'S2f, S2, ts' 0.899511069478 0.00392529678628 0.951765397197 0.00310343660677 . . . . . . . . . 26713 2 26 . 1 1 242 242 ASP N N 15 0.748017320058 0.0527360551992 . . . . 3.08874762681e-10 2.620891019e-10 1.53727613599e-37 3.51760500685e-38 . 'S2f, S2, ts, Rex' 0.799270192783 0.0904073819328 0.935895930962 0.0583435090925 . . . . . . . . . 26713 2 27 . 1 1 243 243 THR N N 15 0.685798010641 0.00986121902783 1.96982181509e-11 1.98812918304e-12 . . . . 1.62172722989e-37 1.04153616802e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 28 . 1 1 244 244 GLU N N 15 0.556781809917 0.0968319762305 . . . . 1.22684655942e-09 6.66959427682e-10 3.77079358834e-37 6.28742058117e-38 . 'S2f, S2, ts, Rex' 0.606571955721 0.105468915753 0.917205173094 0.0902109234646 . . . . . . . . . 26713 2 29 . 1 1 245 245 LEU N N 15 0.685127948326 0.00873473012685 8.42326992945e-12 1.88216916357e-12 . . . . 2.08997850971e-37 1.07074666566e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 30 . 1 1 246 246 VAL N N 15 0.647028821967 0.0094338909577 1.49685600794e-11 1.70551787019e-12 . . . . 2.22370699226e-37 1.31303236181e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 31 . 1 1 247 247 GLU N N 15 0.734609932786 0.00917792896284 7.40022293056e-12 2.09024744102e-12 . . . . 1.48994219848e-37 9.70991036236e-39 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 32 . 1 1 249 249 ARG N N 15 0.734517004297 0.0139062783405 . . . . . . 3.57731409722e-37 2.65443154296e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 2 33 . 1 1 251 251 ALA N N 15 0.70617046996 0.0121615635618 . . . . . . 2.57994369294e-37 1.74101746045e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 2 34 . 1 1 252 252 GLY N N 15 0.745546000702 0.0244842533198 . . . . . . 1.86956544019e-37 3.01381582707e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 2 35 . 1 1 253 253 ASP N N 15 0.732698358959 0.0209632483218 1.72649179258e-11 4.05280815427e-12 . . . . 2.8965603371e-37 2.78927958125e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 36 . 1 1 254 254 ARG N N 15 0.573141902217 0.123763585229 . . . . 9.57783128182e-10 1.01924066265e-09 2.68470329093e-37 8.07815159132e-38 . 'S2f, S2, ts, Rex' 0.634493117174 0.133687943332 0.90211353444 0.125645931884 . . . . . . . . . 26713 2 37 . 1 1 255 255 THR N N 15 0.609987427621 0.15157670051 . . . . 1.09747023203e-09 5.22767422184e-10 1.78946608203e-37 8.82139172355e-38 . 'S2f, S2, ts, Rex' 0.713280648237 0.122891835456 0.855234670219 0.100796236352 . . . . . . . . . 26713 2 38 . 1 1 257 257 GLN N N 15 0.64691624632 0.010224825067 3.4320261967e-12 1.45463796789e-12 . . . . 3.30892853263e-37 1.77796087991e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 39 . 1 1 259 259 TRP N N 15 0.628061472179 0.0106763098798 . . . . . . 3.19612111274e-37 1.93732907041e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 2 40 . 1 1 261 261 ALA N N 15 0.643685346263 0.0158028852228 . . . . . . 3.26355460513e-37 2.63007552014e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 2 41 . 1 1 263 263 VAL N N 15 0.779256952783 0.00572943935007 9.45994437144e-12 1.44979743629e-12 . . . . 5.52015500652e-38 5.7946211142e-39 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 42 . 1 1 267 267 GLY N N 15 0.824534489574 0.00615929298239 . . 1.45222678292e-11 5.96742406359e-12 1.84701550898e-09 2.17908660191e-09 . . . 'S2f, tf, S2, ts' 0.830609858382 0.00821854774009 0.97641360206 0.00814033558291 . . . . . . . . . 26713 2 43 . 1 1 269 269 GLU N N 15 0.838090207201 0.00752994446616 1.199878604e-11 2.64997980642e-12 . . . . 2.31620224941e-38 6.9428743452e-39 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 44 . 1 1 270 270 GLN N N 15 0.865403627035 0.00539531754535 2.41357041092e-11 2.94454172512e-12 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 2 45 . 1 1 271 271 ARG N N 15 0.896823952859 0.0048337285804 1.95488789974e-11 3.82771402436e-12 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 2 46 . 1 1 272 272 TYR N N 15 0.880139869408 0.0214288694876 . . . . 3.1420498173e-10 3.48875343803e-10 2.49601422227e-38 1.34366524473e-38 . 'S2f, S2, ts, Rex' 0.894967084321 0.054183331374 0.983513471075 0.0418895612531 . . . . . . . . . 26713 2 47 . 1 1 273 273 THR N N 15 0.851031066859 0.00531370710738 1.23656775498e-11 2.33718145254e-12 . . . . 9.85179230974e-40 3.66369772659e-39 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 48 . 1 1 274 274 CYS N N 15 0.821215092856 0.00829267624045 4.25403995607e-12 2.27777292177e-12 . . . . 1.03062749231e-37 9.13134805636e-39 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 49 . 1 1 275 275 HIS N N 15 0.880307198098 0.00627315420992 7.50970091359e-12 2.96666331631e-12 . . . . -4.70496287481e-54 4.29632652609e-39 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 50 . 1 1 276 276 VAL N N 15 0.86196749327 0.00814205802529 . . . . . . 1.1561636999e-38 7.94856093375e-39 . 'S2, Rex' . . . . . . . . . . . . . 26713 2 51 . 1 1 277 277 GLN N N 15 0.85717339692 0.00505053248557 8.72294060989e-12 2.29346147069e-12 . . . . 7.99690731196e-54 3.10847557001e-39 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 52 . 1 1 278 278 HIS N N 15 0.696006039982 0.00948315713968 1.09336727938e-11 1.82532926001e-12 . . . . 1.82524042488e-37 1.17836373592e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 53 . 1 1 279 279 GLU N N 15 0.774396398314 0.0122375246387 1.17385688955e-11 2.90688752511e-12 . . . . 4.85406657504e-38 1.16991197326e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 2 54 . 1 1 280 280 GLY N N 15 0.694628462896 0.0183417667472 . . . . . . 2.93134388691e-37 2.83968321408e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 2 55 . 1 1 281 281 LEU N N 15 0.640426863955 0.0220444594368 . . . . 3.24740162247e-08 5.07524173486e-09 . . . 'S2f, S2, ts' 0.840611019458 0.00762340681345 0.951827343681 0.0320337275076 . . . . . . . . . 26713 2 56 . 1 1 285 285 LEU N N 15 0.836737332178 0.0114757393835 9.54518440102e-12 4.83119293197e-12 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 2 57 . 1 1 287 287 LEU N N 15 0.669876936361 0.0204448818995 . . . . 3.24740162247e-08 4.71684539104e-09 . . . 'S2f, S2, ts' 0.880276096672 0.00772842350929 0.956518976913 0.0289848070403 . . . . . . . . . 26713 2 58 . 1 1 288 288 ARG N N 15 0.814767549385 0.010038596758 . . . . 2.36295205254e-10 1.50838426538e-10 2.6985242244e-39 5.93276266578e-39 . 'S2f, S2, ts, Rex' 0.838971993009 0.0472466256646 0.970512361424 0.0423717431821 . . . . . . . . . 26713 2 59 . 1 1 289 289 TRP N N 15 0.802108791847 0.00453997537267 . . . . 4.61299499665e-10 4.67085515694e-11 . . . 'S2f, S2, ts' 0.84970337136 0.0036947400447 0.94596345392 0.00301644418001 . . . . . . . . . 26713 2 60 . 1 1 290 290 GLU N N 15 0.640840249742 0.0025867383372 . . 3.01395431472e-11 4.19945955728e-12 8.6205705922e-10 8.29670905223e-11 . . . 'S2f, tf, S2, ts' 0.741992893691 0.00910471679191 0.859919940947 0.0100313859255 . . . . . . . . . 26713 2 stop_ save_ ###################### # Order parameters # ###################### save_order_parameter_list_top _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_list_top _Order_parameter_list.Entry_ID 26713 _Order_parameter_list.ID 3 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units s _Order_parameter_list.Tau_f_val_units s _Order_parameter_list.Tau_s_val_units s _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details 'Bond_length_val: 1.02e-10.' _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 1 '600.18 MHz R1' 1 $sample_1 . 26713 3 2 '600.18 MHz R2' . . . 26713 3 3 '600.18 MHz steady-state NOE' . . . 26713 3 4 '750.46 MHz R1' . . . 26713 3 5 '750.46 MHz R2' . . . 26713 3 6 '750.46 MHz steady-state NOE' . . . 26713 3 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 1 $relax . . 26713 3 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 17 17 SER N N 15 0.395294611481 0.0752725326318 . . . . 1.25804941538e-09 1.17698326747e-10 2.1288342763e-37 6.12707066269e-38 . 'S2f, S2, ts, Rex' 0.60637916049 0.0623010503847 0.651893464336 0.0632796519716 . . . . . . . . . 26713 3 2 . 1 1 19 19 SER N N 15 0.878296691831 0.0130958521446 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 3 3 . 1 1 20 20 MET N N 15 0.879291220509 0.021950250866 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 3 4 . 1 1 21 21 ARG N N 15 0.927434243112 0.0297719967836 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 3 5 . 1 1 22 22 TYR N N 15 0.830055262157 0.0221812727455 . . . . . . 5.92847956956e-38 3.37251350047e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 6 . 1 1 23 23 PHE N N 15 0.810349657457 0.0153919574629 . . . . . . 1.20725794605e-37 2.13298926111e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 7 . 1 1 26 26 SER N N 15 0.854972069125 0.0187842722959 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 3 8 . 1 1 27 27 VAL N N 15 0.844309988402 0.0112033703706 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 3 9 . 1 1 28 28 SER N N 15 0.869991932501 0.0227536928442 2.53638050561e-11 8.90893059019e-12 . . . . 7.67423374486e-38 3.14015891338e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 3 10 . 1 1 31 31 GLY N N 15 0.349730690558 0.0194479754403 8.44479850157e-12 1.47433002659e-12 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 3 11 . 1 1 33 33 GLY N N 15 0.820700744464 0.0365805954223 . . . . . . 2.22257579038e-37 7.14038144864e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 12 . 1 1 34 34 GLU N N 15 0.337603691844 0.167745840035 . . 1.13615854735e-11 4.49114683851e-12 6.66549105496e-09 7.94606451663e-09 1.71776370201e-37 6.38351144133e-38 . 'S2f, tf, S2, ts, Rex' 0.565195792619 0.0662844376657 0.597321665581 0.269798502742 . . . . . . . . . 26713 3 13 . 1 1 36 36 ARG N N 15 0.860877366497 0.0202400428829 . . . . 1.17486902581e-09 2.75900204741e-09 . . . 'S2f, S2, ts' 0.879475982114 0.0222128421668 0.978852616791 0.0155446286137 . . . . . . . . . 26713 3 14 . 1 1 37 37 PHE N N 15 0.65981708026 0.110180591641 . . . . 1.77621383515e-09 1.1339568369e-09 1.42031675025e-37 8.0248609622e-38 . 'S2f, S2, ts, Rex' 0.72013265033 0.086453311597 0.916243805857 0.0566096750624 . . . . . . . . . 26713 3 15 . 1 1 38 38 ILE N N 15 0.843464470542 0.0139827091091 . . . . . . 7.15999836868e-38 2.10267086247e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 16 . 1 1 41 41 GLY N N 15 0.872172424438 0.0173595152165 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 3 17 . 1 1 42 42 TYR N N 15 0.800060983629 0.0136699284506 . . . . . . 7.1093893564e-38 2.15756843104e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 18 . 1 1 44 44 ASP N N 15 0.82375602206 0.0138449317374 . . . . . . 9.42427138197e-38 2.04839387522e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 19 . 1 1 45 45 ASP N N 15 0.716251416529 0.0185401850992 5.82666399109e-12 3.41175292374e-12 . . . . 2.32704909637e-37 2.45768263594e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 3 20 . 1 1 46 46 THR N N 15 0.89029592453 0.0168876314387 1.63901348465e-11 8.77077809623e-12 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 3 21 . 1 1 47 47 LEU N N 15 0.833107064359 0.0135714863966 1.31043400777e-11 3.41607657271e-12 . . . . 7.08327475315e-38 2.20187969586e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 3 22 . 1 1 49 49 VAL N N 15 0.797369733501 0.0550727813841 . . . . . . 4.72711634903e-37 7.98052951294e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 23 . 1 1 50 50 ARG N N 15 0.427278424271 0.00681136070681 . . . . 1.53962545755e-09 1.2000247912e-10 . . . 'S2f, S2, ts' 0.580670385346 0.00779800934651 0.735836431521 0.00818144513251 . . . . . . . . . 26713 3 24 . 1 1 52 52 ASP N N 15 0.836301711159 0.0118343534029 . . . . . . 2.40260020225e-38 1.3076235739e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 25 . 1 1 53 53 SER N N 15 0.823748625079 0.0158560006857 . . . . . . 8.38139361719e-38 2.0855956606e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 26 . 1 1 54 54 ASP N N 15 0.842339331278 0.0190031080957 . . . . . . 8.77764900973e-38 2.50756391565e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 27 . 1 1 55 55 ALA N N 15 0.681373533085 0.00813067869512 . . 3.51769051957e-11 1.40665932163e-11 6.47303087569e-10 2.52639654642e-10 . . . 'S2f, tf, S2, ts' 0.774326566736 0.0237916308832 0.879956290222 0.0260581821474 . . . . . . . . . 26713 3 28 . 1 1 56 56 ALA N N 15 4.35983616072e-15 0.0483016267827 . . . . 8.2451694987e-10 2.20681270736e-11 1.06531289847e-37 4.20237613001e-38 . 'S2f, S2, ts, Rex' 0.640585382807 0.0376648270657 -3.7322126283e-17 0.0664693978428 . . . . . . . . . 26713 3 29 . 1 1 57 57 SER N N 15 0.699911373752 0.0247580452517 3.6228092961e-11 6.05345429249e-12 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 3 30 . 1 1 63 63 ARG N N 15 0.828287998544 0.0301085138305 2.52846471521e-11 9.6797369933e-12 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 3 31 . 1 1 64 64 ALA N N 15 0.725081092806 0.0245420737098 . . . . . . 1.66060689301e-37 4.11127686071e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 32 . 1 1 66 66 TRP N N 15 0.873957684339 0.0257703470152 . . . . . . 8.93716587072e-38 3.87983117554e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 33 . 1 1 67 67 ILE N N 15 0.919138188922 0.0294466766403 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 3 34 . 1 1 71 71 GLY N N 15 0.637740724232 0.0112935234115 . . . . 2.03367182246e-09 6.49565075628e-10 . . . 'S2f, S2, ts' 0.728574821631 0.00965405518253 0.87532632929 0.00823495692122 . . . . . . . . . 26713 3 35 . 1 1 73 73 GLU N N 15 0.771965328589 0.0254783492028 . . . . . . 1.57889456137e-37 2.35448738977e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 36 . 1 1 74 74 TYR N N 15 0.791753441652 0.0144157454839 6.48423456771e-12 3.83526085395e-12 . . . . 1.50060976552e-37 1.85005471317e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 3 37 . 1 1 78 78 GLU N N 15 0.892477856497 0.00491603058526 7.52018134763e-12 2.61525377863e-12 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 3 38 . 1 1 80 80 GLN N N 15 0.325200703566 0.0714650100175 . . . . 5.72578984044e-09 3.88653544145e-09 . . . 'S2f, S2, ts' 0.604219016572 0.0293373072728 0.538216598032 0.126753299491 . . . . . . . . . 26713 3 39 . 1 1 83 83 LYS N N 15 0.75911045885 0.0323551758881 . . . . . . 1.90292995081e-37 5.29288807568e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 40 . 1 1 86 86 ALA N N 15 0.835550503661 0.0122004988069 . . . . . . 9.30504774361e-38 3.22328982268e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 41 . 1 1 89 89 ASP N N 15 0.837934076752 0.0318618172091 . . . . . . 1.92190511962e-37 4.88279026934e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 42 . 1 1 90 90 ARG N N 15 0.855753874553 0.0173785771261 . . . . . . 8.61068351552e-38 2.49772991637e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 43 . 1 1 91 91 GLU N N 15 0.804000017534 0.0247438957948 . . . . . . 1.67129019312e-37 3.94620456765e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 44 . 1 1 93 93 LEU N N 15 2.88829437409e-12 0.0464467327573 . . 3.43948606903e-11 2.82278046645e-12 1.14476338532e-08 2.32769012415e-09 . . . 'S2f, tf, S2, ts' 0.518276121165 0.0246426453159 -5.43023311398e-18 0.100850982333 . . . . . . . . . 26713 3 45 . 1 1 94 94 ARG N N 15 0.864461321662 0.0289532973262 . . . . . . 7.21355152367e-38 4.04972213228e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 46 . 1 1 99 99 TYR N N 15 0.806669049391 0.01355328457 . . . . . . 1.4339414373e-37 1.98485525415e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 47 . 1 1 100 100 TYR N N 15 0.824283781052 0.0134251923593 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 3 48 . 1 1 102 102 GLN N N 15 0.820532551192 0.012782800885 . . . . . . 7.94788334664e-38 1.76877305258e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 49 . 1 1 106 106 GLY N N 15 0.484370458678 0.0295301904154 . . . . 5.82114074742e-10 1.45606610277e-10 . . . 'S2f, S2, ts' 0.645950035818 0.0614741860417 0.749857468565 0.0592693592112 . . . . . . . . . 26713 3 50 . 1 1 107 107 SER N N 15 0.690985050614 0.0261499639162 . . . . 9.33332118208e-10 4.11102277605e-10 . . . 'S2f, S2, ts' 0.7333795149 0.0471856462244 0.94219300727 0.0366107255101 . . . . . . . . . 26713 3 51 . 1 1 108 108 HIS N N 15 0.58282154971 0.0120379356516 . . . . 1.03267936744e-09 1.07354187603e-10 . . . 'S2f, S2, ts' 0.678746362995 0.0109311790279 0.858673550954 0.00902765012986 . . . . . . . . . 26713 3 52 . 1 1 109 109 THR N N 15 0.831767146826 0.0112379281103 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 3 53 . 1 1 110 110 LEU N N 15 0.909698372806 0.0260530560903 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 3 54 . 1 1 111 111 GLN N N 15 0.828055946117 0.0218061192359 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 3 55 . 1 1 112 112 ASN N N 15 0.83468860852 0.0411421891531 . . . . . . 9.06922253852e-38 5.12323936154e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 56 . 1 1 113 113 MET N N 15 . . . . . . . . . . . . . . . . . . . . . . . . . 26713 3 57 . 1 1 114 114 TYR N N 15 0.910552751267 0.0135201858722 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 3 58 . 1 1 115 115 GLY N N 15 0.899294431033 0.0321271608907 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 3 59 . 1 1 116 116 CYS N N 15 0.88703117415 0.0225556089994 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 3 60 . 1 1 117 117 ASP N N 15 0.822085416069 0.0205692690843 . . . . . . 1.14802834486e-37 3.50926482971e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 61 . 1 1 118 118 VAL N N 15 0.89352230941 0.0155307398573 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 3 62 . 1 1 119 119 GLY N N 15 0.855883647836 0.0124397696401 2.36430720793e-11 4.77975354582e-12 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 3 63 . 1 1 121 121 ASP N N 15 0.764157606278 0.0166827665972 . . . . 9.89168084413e-10 2.15737150242e-10 . . . 'S2f, S2, ts' 0.82786397584 0.0139120479256 0.923047298323 0.0100762514645 . . . . . . . . . 26713 3 64 . 1 1 122 122 GLY N N 15 0.492639949668 0.122616221399 . . . . 1.71907408931e-09 4.95954497604e-10 2.62512936424e-37 9.9090773625e-38 . 'S2f, S2, ts, Rex' 0.598780065716 0.0984645625604 0.822739396106 0.0849343442227 . . . . . . . . . 26713 3 65 . 1 1 125 125 LEU N N 15 0.288591191658 0.235653714459 . . . . 3.23841020558e-09 2.6960634341e-09 4.68075849609e-37 1.98598156192e-37 . 'S2f, S2, ts, Rex' 0.439750312524 0.17506457171 0.65626148166 0.336901664316 . . . . . . . . . 26713 3 66 . 1 1 127 127 GLY N N 15 0.766708670462 0.0340182410492 . . . . 1.42782854479e-09 1.46475474387e-09 . . . 'S2f, S2, ts' 0.813841558308 0.0264334264711 0.942085916645 0.0168126765689 . . . . . . . . . 26713 3 67 . 1 1 130 130 GLN N N 15 . . . . . . . . . . . . . . . . . . . . . . . . . 26713 3 68 . 1 1 131 131 HIS N N 15 0.843181484244 0.045130808158 . . . . . . 1.94867358427e-37 7.85720889367e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 69 . 1 1 133 133 TYR N N 15 0.657727590619 0.0136202380045 . . . . 8.85241282281e-10 1.74014198205e-10 . . . 'S2f, S2, ts' 0.724373753134 0.0123918929934 0.907994785528 0.00979598176895 . . . . . . . . . 26713 3 70 . 1 1 134 134 ASP N N 15 0.888297129835 0.02237911935 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 3 71 . 1 1 135 135 GLY N N 15 0.870079777781 0.0536261351068 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 3 72 . 1 1 138 138 TYR N N 15 0.76383290857 0.0257436417356 8.75865904811e-12 4.98187982239e-12 . . . . 8.81539087701e-38 4.00760682356e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 3 73 . 1 1 139 139 ILE N N 15 0.824956678526 0.0352981527724 . . . . . . 7.7702464638e-38 4.54899161332e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 74 . 1 1 140 140 ALA N N 15 0.848989369283 0.0362151385579 . . . . . . 1.04258737659e-37 5.6808855652e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 75 . 1 1 141 141 LEU N N 15 0.86519654548 0.0234554598784 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 3 76 . 1 1 142 142 ASN N N 15 0.776575443994 0.0150999573 8.40659370665e-12 3.22024087566e-12 . . . . 1.97580585832e-37 2.47129674618e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 3 77 . 1 1 143 143 GLU N N 15 0.828222855618 0.0291933596262 . . . . . . 7.74545772967e-38 2.8255835674e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 78 . 1 1 144 144 ASP N N 15 0.85639922432 0.014361711546 1.13360470863e-11 5.50778669808e-12 . . . . 7.09627876918e-38 1.52784921129e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 3 79 . 1 1 145 145 LEU N N 15 0.902044875777 0.0143505474259 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 3 80 . 1 1 146 146 SER N N 15 0.796636206058 0.0245012394784 1.11461206299e-11 5.23023808336e-12 . . . . 1.0596341087e-37 3.38303364483e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 3 81 . 1 1 147 147 SER N N 15 0.490056736702 0.0271825619566 . . 2.36935263891e-11 8.50591363986e-12 6.38818535946e-09 3.04903453011e-09 . . . 'S2f, tf, S2, ts' 0.54006040344 0.0342808528048 0.907410973996 0.0399831362731 . . . . . . . . . 26713 3 82 . 1 1 148 148 TRP N N 15 0.735010821717 0.00967025163716 4.4920470798e-12 1.90009981346e-12 . . . . 1.67790243273e-37 1.26635081364e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 3 83 . 1 1 149 149 THR N N 15 0.779829361026 0.0112813307694 8.48391604556e-12 2.6416481525e-12 . . . . 4.90330673725e-38 1.3668505713e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 3 84 . 1 1 150 150 ALA N N 15 0.831153470827 0.0160162240583 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 3 85 . 1 1 151 151 ALA N N 15 1.66954683757e-15 0.0936123974033 . . 3.96220993976e-11 6.41687317661e-12 1.77931691198e-08 4.41423865022e-09 . . . 'S2f, tf, S2, ts' 0.695276826161 0.0392050267986 -2.89613531586e-15 0.154839883957 . . . . . . . . . 26713 3 86 . 1 1 152 152 ASP N N 15 0.639097463099 0.0605761299697 . . . . 1.27768131657e-09 2.74939811876e-10 1.00379435665e-37 4.53912596295e-38 . 'S2f, S2, ts, Rex' 0.705655349613 0.0491706544234 0.905679328371 0.0243211549279 . . . . . . . . . 26713 3 87 . 1 1 153 153 THR N N 15 0.851231239527 0.0448197539532 3.45827165119e-11 8.61663300161e-11 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 3 88 . 1 1 154 154 ALA N N 15 0.740300547341 0.0882805377159 . . . . 1.20346983045e-09 4.23035120973e-10 1.07344052444e-37 7.49629537255e-38 . 'S2f, S2, ts, Rex' 0.800624649184 0.0719084642178 0.924653703949 0.031978725245 . . . . . . . . . 26713 3 89 . 1 1 156 156 GLN N N 15 0.819629338758 0.0154027991773 6.55178813728e-12 3.9532083927e-12 . . . . 9.51739804211e-38 2.0520106657e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 3 90 . 1 1 157 157 ILE N N 15 0.797098103878 0.016926909851 8.61370717033e-12 3.64123024955e-12 . . . . 7.54070166021e-38 2.815051779e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 3 91 . 1 1 158 158 THR N N 15 0.8163371913 0.0207386730267 . . . . . . 6.07036998901e-38 3.00274111875e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 92 . 1 1 160 160 ARG N N 15 0.806699155407 0.0247841254521 8.5813415629e-12 5.40490542073e-12 . . . . 1.29748896051e-37 3.6503295267e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 3 93 . 1 1 161 161 LYS N N 15 0.86986527007 0.0171838521484 . . . . . . 7.45951613771e-38 3.2176239107e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 94 . 1 1 162 162 TRP N N 15 0.916751416419 0.0366747304466 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 3 95 . 1 1 163 163 GLU N N 15 0.843217118173 0.0198561785431 . . . . . . 1.22449253492e-37 3.18374561592e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 96 . 1 1 165 165 ALA N N 15 0.841485771729 0.0116229262575 7.677289075e-12 3.9002976289e-12 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 3 97 . 1 1 166 166 ARG N N 15 0.859440036298 0.0147591357584 9.46928759053e-12 5.59011854154e-12 . . . . 4.14077137831e-38 1.82250816899e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 3 98 . 1 1 167 167 VAL N N 15 0.961921447044 0.0151666152533 . . . . . . 9.10935959921e-38 2.02278464401e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 99 . 1 1 172 172 ARG N N 15 0.856306533054 0.048920224447 1.7010651268e-11 1.0188330415e-10 . . . . 1.59224597736e-37 6.57477078911e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 3 100 . 1 1 173 173 ALA N N 15 0.764439021889 0.0196634243695 1.27627724925e-11 2.43125780816e-12 . . . . 8.95997844916e-38 1.56677478222e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 3 101 . 1 1 176 176 GLU N N 15 0.678726859071 0.0326092579824 5.78299117726e-12 3.23808538207e-12 . . . . 1.50461398397e-37 4.17353095489e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 3 102 . 1 1 177 177 GLY N N 15 0.708273678982 0.0181816750047 8.11609329709e-12 2.70581430003e-12 . . . . 2.04193899287e-37 2.78876949536e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 3 103 . 1 1 178 178 GLU N N 15 0.226817673317 0.232794823766 . . . . 2.29213642053e-09 1.52420654485e-09 6.13462307959e-37 1.74694390877e-37 . 'S2f, S2, ts, Rex' 0.342402402007 0.219868325359 0.662430146483 0.379262830554 . . . . . . . . . 26713 3 104 . 1 1 179 179 CYS N N 15 0.758697294931 0.046561755628 . . . . . . 2.58601827889e-37 6.30746967092e-38 . 'S2, Rex' . . . . . . . . . . . . . 26713 3 105 . 1 1 180 180 VAL N N 15 0.604245192268 0.178617143867 . . . . 1.18271466319e-09 1.14595405542e-09 2.66830773135e-37 1.50925741138e-37 . 'S2f, S2, ts, Rex' 0.661727872937 0.161370158575 0.913132447612 0.145227962532 . . . . . . . . . 26713 3 106 . 1 1 181 181 GLU N N 15 0.867688804586 0.020624233024 . . . . . . . . . S2 . . . . . . . . . . . . . 26713 3 107 . 1 1 190 190 GLY N N 15 0.746000338797 0.0239599916863 9.56558742915e-12 3.48317902794e-12 . . . . 1.19180709618e-37 3.76864232829e-38 . 'S2, te, Rex' . . . . . . . . . . . . . 26713 3 108 . 1 1 191 191 LYS N N 15 0.934949576234 0.0158956313668 3.5411527279e-11 1.61291801492e-11 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 3 109 . 1 1 192 192 GLU N N 15 0.929691368776 0.0197237386761 3.74591127533e-11 3.29680521789e-11 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26713 3 110 . 1 1 193 193 THR N N 15 0.377216497542 0.286992621071 . . . . 1.91734356822e-09 1.31488747073e-09 6.1477776442e-37 2.30200056913e-37 . 'S2f, S2, ts, Rex' 0.51157947055 0.231714313631 0.737356597127 0.349082617567 . . . . . . . . . 26713 3 stop_ save_