AS object created. control filepath is: /data/PSVS/PSVS-v1.4-dev/results/SR384_R3_em_bcr3/rpf_calc/input/ctrl_file

bmrb: chem_shift.bmrb
sequence: SR384_R3_em_bcr3_seq.bmrb
parsing bmrb: /data/PSVS/PSVS-v1.4-dev/results/SR384_R3_em_bcr3/rpf_calc/input/chem_shift.bmrb
new residue 1 
adding: *1* *1* *Met* *HA* *H* *4.052* *.* *1*
old residue 1 
adding: *2* *1* *Met* *HB2* *H* *2.093* *.* *2*
old residue 1 
adding: *3* *1* *Met* *HB3* *H* *2.093* *.* *2*
old residue 1 
adding: *4* *1* *Met* *HG2* *H* *2.644* *.* *2*
old residue 1 
adding: *5* *1* *Met* *HG3* *H* *2.644* *.* *2*
old residue 1 
adding: *6* *1* *Met* *CA* *C* *55.026* *.* *1*
old residue 1 
adding: *7* *1* *Met* *CB* *C* *33.405* *.* *1*
old residue 1 
adding: *8* *1* *Met* *CG* *C* *31.122* *.* *1*
new residue 2 
adding: *9* *2* *Ile* *HA* *H* *4.350* *.* *1*
old residue 2 
adding: *10* *2* *Ile* *HB* *H* *1.918* *.* *1*
old residue 2 
adding: *11* *2* *Ile* *HG12* *H* *1.571* *.* *2*
old residue 2 
adding: *12* *2* *Ile* *HG13* *H* *1.347* *.* *2*
old residue 2 
adding: *13* *2* *Ile* *HG2* *H* *0.975* *.* *1*
old residue 2 
adding: *14* *2* *Ile* *HD1* *H* *0.866* *.* *1*
old residue 2 
adding: *15* *2* *Ile* *C* *C* *174.508* *.* *1*
old residue 2 
adding: *16* *2* *Ile* *CA* *C* *61.095* *.* *1*
old residue 2 
adding: *17* *2* *Ile* *CB* *C* *39.193* *.* *1*
old residue 2 
adding: *18* *2* *Ile* *CG1* *C* *27.221* *.* *1*
old residue 2 
adding: *19* *2* *Ile* *CG2* *C* *17.466* *.* *1*
old residue 2 
adding: *20* *2* *Ile* *CD1* *C* *13.882* *.* *1*
new residue 3 
adding: *21* *3* *Ser* *H* *H* *8.112* *.* *1*
old residue 3 
adding: *22* *3* *Ser* *HA* *H* *4.414* *.* *1*
old residue 3 
adding: *23* *3* *Ser* *HB2* *H* *4.219* *.* *2*
old residue 3 
adding: *24* *3* *Ser* *HB3* *H* *3.973* *.* *2*
old residue 3 
adding: *25* *3* *Ser* *C* *C* *174.652* *.* *1*
old residue 3 
adding: *26* *3* *Ser* *CA* *C* *57.714* *.* *1*
old residue 3 
adding: *27* *3* *Ser* *CB* *C* *64.725* *.* *1*
old residue 3 
adding: *28* *3* *Ser* *N* *N* *119.280* *.* *1*
new residue 4 
adding: *29* *4* *Asn* *H* *H* *8.832* *.* *1*
old residue 4 
adding: *30* *4* *Asn* *HA* *H* *4.511* *.* *1*
old residue 4 
adding: *31* *4* *Asn* *HB2* *H* *2.841* *.* *2*
old residue 4 
adding: *32* *4* *Asn* *HB3* *H* *2.841* *.* *2*
old residue 4 
adding: *33* *4* *Asn* *HD21* *H* *7.725* *.* *1*
old residue 4 
adding: *34* *4* *Asn* *HD22* *H* *7.000* *.* *1*
old residue 4 
adding: *35* *4* *Asn* *C* *C* *177.606* *.* *1*
old residue 4 
adding: *36* *4* *Asn* *CA* *C* *55.617* *.* *1*
old residue 4 
adding: *37* *4* *Asn* *CB* *C* *37.972* *.* *1*
old residue 4 
adding: *38* *4* *Asn* *CG* *C* *176.271* *.* *1*
old residue 4 
adding: *39* *4* *Asn* *N* *N* *120.760* *.* *1*
old residue 4 
adding: *40* *4* *Asn* *ND2* *N* *112.906* *.* *1*
new residue 5 
adding: *41* *5* *Ala* *H* *H* *8.504* *.* *1*
old residue 5 
adding: *42* *5* *Ala* *HA* *H* *4.191* *.* *1*
old residue 5 
adding: *43* *5* *Ala* *HB* *H* *1.437* *.* *1*
old residue 5 
adding: *44* *5* *Ala* *C* *C* *180.504* *.* *1*
old residue 5 
adding: *45* *5* *Ala* *CA* *C* *54.896* *.* *1*
old residue 5 
adding: *46* *5* *Ala* *CB* *C* *18.468* *.* *1*
old residue 5 
adding: *47* *5* *Ala* *N* *N* *123.401* *.* *1*
new residue 6 
adding: *48* *6* *Lys* *H* *H* *7.844* *.* *1*
old residue 6 
adding: *49* *6* *Lys* *HA* *H* *4.119* *.* *1*
old residue 6 
adding: *50* *6* *Lys* *HB2* *H* *2.000* *.* *2*
old residue 6 
adding: *51* *6* *Lys* *HB3* *H* *1.717* *.* *2*
old residue 6 
adding: *52* *6* *Lys* *HG2* *H* *1.522* *.* *2*
old residue 6 
adding: *53* *6* *Lys* *HG3* *H* *1.388* *.* *2*
old residue 6 
adding: *54* *6* *Lys* *HD2* *H* *1.731* *.* *2*
old residue 6 
adding: *55* *6* *Lys* *HD3* *H* *1.678* *.* *2*
old residue 6 
adding: *56* *6* *Lys* *HE2* *H* *2.983* *.* *2*
old residue 6 
adding: *57* *6* *Lys* *HE3* *H* *2.959* *.* *2*
old residue 6 
adding: *58* *6* *Lys* *C* *C* *178.320* *.* *1*
old residue 6 
adding: *59* *6* *Lys* *CA* *C* *59.550* *.* *1*
old residue 6 
adding: *60* *6* *Lys* *CB* *C* *32.639* *.* *1*
old residue 6 
adding: *61* *6* *Lys* *CG* *C* *26.773* *.* *1*
old residue 6 
adding: *62* *6* *Lys* *CD* *C* *29.350* *.* *1*
old residue 6 
adding: *63* *6* *Lys* *CE* *C* *42.192* *.* *1*
old residue 6 
adding: *64* *6* *Lys* *N* *N* *119.908* *.* *1*
new residue 7 
adding: *65* *7* *Ile* *H* *H* *7.887* *.* *1*
old residue 7 
adding: *66* *7* *Ile* *HA* *H* *3.615* *.* *1*
old residue 7 
adding: *67* *7* *Ile* *HB* *H* *1.928* *.* *1*
old residue 7 
adding: *68* *7* *Ile* *HG12* *H* *1.655* *.* *2*
old residue 7 
adding: *69* *7* *Ile* *HG13* *H* *1.102* *.* *2*
old residue 7 
adding: *70* *7* *Ile* *HG2* *H* *0.896* *.* *1*
old residue 7 
adding: *71* *7* *Ile* *HD1* *H* *0.863* *.* *1*
old residue 7 
adding: *72* *7* *Ile* *C* *C* *177.784* *.* *1*
old residue 7 
adding: *73* *7* *Ile* *CA* *C* *64.351* *.* *1*
old residue 7 
adding: *74* *7* *Ile* *CB* *C* *37.623* *.* *1*
old residue 7 
adding: *75* *7* *Ile* *CG1* *C* *28.999* *.* *1*
old residue 7 
adding: *76* *7* *Ile* *CG2* *C* *17.205* *.* *1*
old residue 7 
adding: *77* *7* *Ile* *CD1* *C* *12.617* *.* *1*
old residue 7 
adding: *78* *7* *Ile* *N* *N* *120.487* *.* *1*
new residue 8 
adding: *79* *8* *Ala* *H* *H* *8.062* *.* *1*
old residue 8 
adding: *80* *8* *Ala* *HA* *H* *4.160* *.* *1*
old residue 8 
adding: *81* *8* *Ala* *HB* *H* *1.478* *.* *1*
old residue 8 
adding: *82* *8* *Ala* *C* *C* *180.625* *.* *1*
old residue 8 
adding: *83* *8* *Ala* *CA* *C* *55.102* *.* *1*
old residue 8 
adding: *84* *8* *Ala* *CB* *C* *17.517* *.* *1*
old residue 8 
adding: *85* *8* *Ala* *N* *N* *121.576* *.* *1*
new residue 9 
adding: *86* *9* *Arg* *H* *H* *7.769* *.* *1*
old residue 9 
adding: *87* *9* *Arg* *HA* *H* *4.226* *.* *1*
old residue 9 
adding: *88* *9* *Arg* *HB2* *H* *2.243* *.* *2*
old residue 9 
adding: *89* *9* *Arg* *HB3* *H* *1.969* *.* *2*
old residue 9 
adding: *90* *9* *Arg* *HG2* *H* *1.841* *.* *2*
old residue 9 
adding: *91* *9* *Arg* *HG3* *H* *1.460* *.* *2*
old residue 9 
adding: *92* *9* *Arg* *HD2* *H* *3.458* *.* *2*
old residue 9 
adding: *93* *9* *Arg* *HD3* *H* *2.994* *.* *2*
old residue 9 
adding: *94* *9* *Arg* *HE* *H* *8.007* *.* *1*
old residue 9 
adding: *95* *9* *Arg* *C* *C* *178.076* *.* *1*
old residue 9 
adding: *96* *9* *Arg* *CA* *C* *57.517* *.* *1*
old residue 9 
adding: *97* *9* *Arg* *CB* *C* *29.638* *.* *1*
old residue 9 
adding: *98* *9* *Arg* *CG* *C* *26.130* *.* *1*
old residue 9 
adding: *99* *9* *Arg* *CD* *C* *43.191* *.* *1*
old residue 9 
adding: *100* *9* *Arg* *N* *N* *120.694* *.* *1*
old residue 9 
adding: *101* *9* *Arg* *NE* *N* *85.585* *.* *1*
new residue 10 
adding: *102* *10* *Ile* *H* *H* *8.462* *.* *1*
old residue 10 
adding: *103* *10* *Ile* *HA* *H* *3.576* *.* *1*
old residue 10 
adding: *104* *10* *Ile* *HB* *H* *2.041* *.* *1*
old residue 10 
adding: *105* *10* *Ile* *HG12* *H* *1.905* *.* *2*
old residue 10 
adding: *106* *10* *Ile* *HG13* *H* *0.917* *.* *2*
old residue 10 
adding: *107* *10* *Ile* *HG2* *H* *0.794* *.* *1*
old residue 10 
adding: *108* *10* *Ile* *HD1* *H* *0.682* *.* *1*
old residue 10 
adding: *109* *10* *Ile* *C* *C* *179.221* *.* *1*
old residue 10 
adding: *110* *10* *Ile* *CA* *C* *66.414* *.* *1*
old residue 10 
adding: *111* *10* *Ile* *CB* *C* *37.872* *.* *1*
old residue 10 
adding: *112* *10* *Ile* *CG1* *C* *31.233* *.* *1*
old residue 10 
adding: *113* *10* *Ile* *CG2* *C* *16.531* *.* *1*
old residue 10 
adding: *114* *10* *Ile* *CD1* *C* *13.401* *.* *1*
old residue 10 
adding: *115* *10* *Ile* *N* *N* *121.475* *.* *1*
new residue 11 
adding: *116* *11* *Asn* *H* *H* *8.161* *.* *1*
old residue 11 
adding: *117* *11* *Asn* *HA* *H* *4.485* *.* *1*
old residue 11 
adding: *118* *11* *Asn* *HB2* *H* *2.900* *.* *2*
old residue 11 
adding: *119* *11* *Asn* *HB3* *H* *2.811* *.* *2*
old residue 11 
adding: *120* *11* *Asn* *HD21* *H* *7.558* *.* *1*
old residue 11 
adding: *121* *11* *Asn* *HD22* *H* *6.881* *.* *1*
old residue 11 
adding: *122* *11* *Asn* *C* *C* *178.124* *.* *1*
old residue 11 
adding: *123* *11* *Asn* *CA* *C* *55.961* *.* *1*
old residue 11 
adding: *124* *11* *Asn* *CB* *C* *37.642* *.* *1*
old residue 11 
adding: *125* *11* *Asn* *CG* *C* *175.418* *.* *1*
old residue 11 
adding: *126* *11* *Asn* *N* *N* *119.357* *.* *1*
old residue 11 
adding: *127* *11* *Asn* *ND2* *N* *112.248* *.* *1*
new residue 12 
adding: *128* *12* *Glu* *H* *H* *8.528* *.* *1*
old residue 12 
adding: *129* *12* *Glu* *HA* *H* *4.111* *.* *1*
old residue 12 
adding: *130* *12* *Glu* *HB2* *H* *2.264* *.* *2*
old residue 12 
adding: *131* *12* *Glu* *HB3* *H* *2.185* *.* *2*
old residue 12 
adding: *132* *12* *Glu* *HG2* *H* *2.388* *.* *2*
old residue 12 
adding: *133* *12* *Glu* *HG3* *H* *2.010* *.* *2*
old residue 12 
adding: *134* *12* *Glu* *C* *C* *179.650* *.* *1*
old residue 12 
adding: *135* *12* *Glu* *CA* *C* *59.252* *.* *1*
old residue 12 
adding: *136* *12* *Glu* *CB* *C* *30.026* *.* *1*
old residue 12 
adding: *137* *12* *Glu* *CG* *C* *36.091* *.* *1*
old residue 12 
adding: *138* *12* *Glu* *N* *N* *124.689* *.* *1*
new residue 13 
adding: *139* *13* *Leu* *H* *H* *8.669* *.* *1*
old residue 13 
adding: *140* *13* *Leu* *HA* *H* *3.948* *.* *1*
old residue 13 
adding: *141* *13* *Leu* *HB2* *H* *1.939* *.* *2*
old residue 13 
adding: *142* *13* *Leu* *HB3* *H* *1.199* *.* *2*
old residue 13 
adding: *143* *13* *Leu* *HG* *H* *1.772* *.* *1*
old residue 13 
adding: *144* *13* *Leu* *HD1* *H* *0.778* *.* *1*
old residue 13 
adding: *145* *13* *Leu* *HD2* *H* *0.749* *.* *1*
old residue 13 
adding: *146* *13* *Leu* *C* *C* *178.491* *.* *1*
old residue 13 
adding: *147* *13* *Leu* *CA* *C* *57.835* *.* *1*
old residue 13 
adding: *148* *13* *Leu* *CB* *C* *41.160* *.* *1*
old residue 13 
adding: *149* *13* *Leu* *CG* *C* *26.709* *.* *1*
old residue 13 
adding: *150* *13* *Leu* *CD1* *C* *25.584* *.* *1*
old residue 13 
adding: *151* *13* *Leu* *CD2* *C* *21.656* *.* *1*
old residue 13 
adding: *152* *13* *Leu* *N* *N* *119.467* *.* *1*
new residue 14 
adding: *153* *14* *Ala* *H* *H* *8.326* *.* *1*
old residue 14 
adding: *154* *14* *Ala* *HA* *H* *4.076* *.* *1*
old residue 14 
adding: *155* *14* *Ala* *HB* *H* *1.525* *.* *1*
old residue 14 
adding: *156* *14* *Ala* *C* *C* *180.903* *.* *1*
old residue 14 
adding: *157* *14* *Ala* *CA* *C* *55.100* *.* *1*
old residue 14 
adding: *158* *14* *Ala* *CB* *C* *17.838* *.* *1*
old residue 14 
adding: *159* *14* *Ala* *N* *N* *122.290* *.* *1*
new residue 15 
adding: *160* *15* *Ala* *H* *H* *7.794* *.* *1*
old residue 15 
adding: *161* *15* *Ala* *HA* *H* *4.176* *.* *1*
old residue 15 
adding: *162* *15* *Ala* *HB* *H* *1.545* *.* *1*
old residue 15 
adding: *163* *15* *Ala* *C* *C* *181.255* *.* *1*
old residue 15 
adding: *164* *15* *Ala* *CA* *C* *55.196* *.* *1*
old residue 15 
adding: *165* *15* *Ala* *CB* *C* *17.568* *.* *1*
old residue 15 
adding: *166* *15* *Ala* *N* *N* *121.829* *.* *1*
new residue 16 
adding: *167* *16* *Lys* *H* *H* *7.977* *.* *1*
old residue 16 
adding: *168* *16* *Lys* *HA* *H* *4.026* *.* *1*
old residue 16 
adding: *169* *16* *Lys* *HB2* *H* *1.896* *.* *2*
old residue 16 
adding: *170* *16* *Lys* *HB3* *H* *1.514* *.* *2*
old residue 16 
adding: *171* *16* *Lys* *HG2* *H* *1.775* *.* *2*
old residue 16 
adding: *172* *16* *Lys* *HG3* *H* *1.320* *.* *2*
old residue 16 
adding: *173* *16* *Lys* *HD2* *H* *1.663* *.* *2*
old residue 16 
adding: *174* *16* *Lys* *HD3* *H* *1.548* *.* *2*
old residue 16 
adding: *175* *16* *Lys* *HE2* *H* *2.936* *.* *2*
old residue 16 
adding: *176* *16* *Lys* *HE3* *H* *2.859* *.* *2*
old residue 16 
adding: *177* *16* *Lys* *C* *C* *179.086* *.* *1*
old residue 16 
adding: *178* *16* *Lys* *CA* *C* *59.878* *.* *1*
old residue 16 
adding: *179* *16* *Lys* *CB* *C* *32.727* *.* *1*
old residue 16 
adding: *180* *16* *Lys* *CG* *C* *26.123* *.* *1*
old residue 16 
adding: *181* *16* *Lys* *CD* *C* *29.898* *.* *1*
old residue 16 
adding: *182* *16* *Lys* *CE* *C* *42.030* *.* *1*
old residue 16 
adding: *183* *16* *Lys* *N* *N* *120.084* *.* *1*
new residue 17 
adding: *184* *17* *Ala* *H* *H* *8.527* *.* *1*
old residue 17 
adding: *185* *17* *Ala* *HA* *H* *4.026* *.* *1*
old residue 17 
adding: *186* *17* *Ala* *HB* *H* *1.573* *.* *1*
old residue 17 
adding: *187* *17* *Ala* *C* *C* *181.147* *.* *1*
old residue 17 
adding: *188* *17* *Ala* *CA* *C* *54.993* *.* *1*
old residue 17 
adding: *189* *17* *Ala* *CB* *C* *17.858* *.* *1*
old residue 17 
adding: *190* *17* *Ala* *N* *N* *123.164* *.* *1*
new residue 18 
adding: *191* *18* *Lys* *H* *H* *8.125* *.* *1*
old residue 18 
adding: *192* *18* *Lys* *HA* *H* *4.053* *.* *1*
old residue 18 
adding: *193* *18* *Lys* *HB2* *H* *1.943* *.* *2*
old residue 18 
adding: *194* *18* *Lys* *HB3* *H* *1.930* *.* *2*
old residue 18 
adding: *195* *18* *Lys* *HG2* *H* *1.557* *.* *2*
old residue 18 
adding: *196* *18* *Lys* *HG3* *H* *1.476* *.* *2*
old residue 18 
adding: *197* *18* *Lys* *HD2* *H* *1.701* *.* *2*
old residue 18 
adding: *198* *18* *Lys* *HD3* *H* *1.701* *.* *2*
old residue 18 
adding: *199* *18* *Lys* *HE2* *H* *2.979* *.* *2*
old residue 18 
adding: *200* *18* *Lys* *HE3* *H* *2.979* *.* *2*
old residue 18 
adding: *201* *18* *Lys* *C* *C* *177.994* *.* *1*
old residue 18 
adding: *202* *18* *Lys* *CA* *C* *58.961* *.* *1*
old residue 18 
adding: *203* *18* *Lys* *CB* *C* *32.400* *.* *1*
old residue 18 
adding: *204* *18* *Lys* *CG* *C* *25.038* *.* *1*
old residue 18 
adding: *205* *18* *Lys* *CD* *C* *29.364* *.* *1*
old residue 18 
adding: *206* *18* *Lys* *CE* *C* *42.185* *.* *1*
old residue 18 
adding: *207* *18* *Lys* *N* *N* *120.927* *.* *1*
new residue 19 
adding: *208* *19* *Ala* *H* *H* *7.659* *.* *1*
old residue 19 
adding: *209* *19* *Ala* *HA* *H* *4.355* *.* *1*
old residue 19 
adding: *210* *19* *Ala* *HB* *H* *1.544* *.* *1*
old residue 19 
adding: *211* *19* *Ala* *C* *C* *177.769* *.* *1*
old residue 19 
adding: *212* *19* *Ala* *CA* *C* *52.453* *.* *1*
old residue 19 
adding: *213* *19* *Ala* *CB* *C* *19.483* *.* *1*
old residue 19 
adding: *214* *19* *Ala* *N* *N* *118.300* *.* *1*
new residue 20 
adding: *215* *20* *Gly* *H* *H* *7.758* *.* *1*
old residue 20 
adding: *216* *20* *Gly* *HA2* *H* *4.180* *.* *2*
old residue 20 
adding: *217* *20* *Gly* *HA3* *H* *3.947* *.* *2*
old residue 20 
adding: *218* *20* *Gly* *C* *C* *175.031* *.* *1*
old residue 20 
adding: *219* *20* *Gly* *CA* *C* *45.907* *.* *1*
old residue 20 
adding: *220* *20* *Gly* *N* *N* *105.949* *.* *1*
new residue 21 
adding: *221* *21* *Val* *H* *H* *7.678* *.* *1*
old residue 21 
adding: *222* *21* *Val* *HA* *H* *4.608* *.* *1*
old residue 21 
adding: *223* *21* *Val* *HB* *H* *2.424* *.* *1*
old residue 21 
adding: *224* *21* *Val* *HG1* *H* *0.858* *.* *1*
old residue 21 
adding: *225* *21* *Val* *HG2* *H* *0.859* *.* *1*
old residue 21 
adding: *226* *21* *Val* *C* *C* *175.837* *.* *1*
old residue 21 
adding: *227* *21* *Val* *CA* *C* *60.158* *.* *1*
old residue 21 
adding: *228* *21* *Val* *CB* *C* *32.525* *.* *1*
old residue 21 
adding: *229* *21* *Val* *CG1* *C* *20.969* *.* *1*
old residue 21 
adding: *230* *21* *Val* *CG2* *C* *18.785* *.* *1*
old residue 21 
adding: *231* *21* *Val* *N* *N* *109.739* *.* *1*
new residue 22 
adding: *232* *22* *Ile* *H* *H* *6.842* *.* *1*
old residue 22 
adding: *233* *22* *Ile* *HA* *H* *4.347* *.* *1*
old residue 22 
adding: *234* *22* *Ile* *HB* *H* *1.287* *.* *1*
old residue 22 
adding: *235* *22* *Ile* *HG12* *H* *1.799* *.* *2*
old residue 22 
adding: *236* *22* *Ile* *HG13* *H* *1.628* *.* *2*
old residue 22 
adding: *237* *22* *Ile* *HG2* *H* *0.870* *.* *1*
old residue 22 
adding: *238* *22* *Ile* *HD1* *H* *0.809* *.* *1*
old residue 22 
adding: *239* *22* *Ile* *C* *C* *174.145* *.* *1*
old residue 22 
adding: *240* *22* *Ile* *CA* *C* *61.285* *.* *1*
old residue 22 
adding: *241* *22* *Ile* *CB* *C* *40.142* *.* *1*
old residue 22 
adding: *242* *22* *Ile* *CG1* *C* *30.502* *.* *1*
old residue 22 
adding: *243* *22* *Ile* *CG2* *C* *15.723* *.* *1*
old residue 22 
adding: *244* *22* *Ile* *CD1* *C* *13.758* *.* *1*
old residue 22 
adding: *245* *22* *Ile* *N* *N* *124.020* *.* *1*
new residue 23 
adding: *246* *23* *Thr* *H* *H* *9.104* *.* *1*
old residue 23 
adding: *247* *23* *Thr* *HA* *H* *4.597* *.* *1*
old residue 23 
adding: *248* *23* *Thr* *HB* *H* *4.798* *.* *1*
old residue 23 
adding: *249* *23* *Thr* *HG2* *H* *1.323* *.* *1*
old residue 23 
adding: *250* *23* *Thr* *C* *C* *175.820* *.* *1*
old residue 23 
adding: *251* *23* *Thr* *CA* *C* *61.139* *.* *1*
old residue 23 
adding: *252* *23* *Thr* *CB* *C* *71.396* *.* *1*
old residue 23 
adding: *253* *23* *Thr* *CG2* *C* *21.650* *.* *1*
old residue 23 
adding: *254* *23* *Thr* *N* *N* *120.184* *.* *1*
new residue 24 
adding: *255* *24* *Glu* *H* *H* *9.011* *.* *1*
old residue 24 
adding: *256* *24* *Glu* *HA* *H* *3.965* *.* *1*
old residue 24 
adding: *257* *24* *Glu* *HB2* *H* *2.100* *.* *2*
old residue 24 
adding: *258* *24* *Glu* *HB3* *H* *2.069* *.* *2*
old residue 24 
adding: *259* *24* *Glu* *HG2* *H* *2.421* *.* *2*
old residue 24 
adding: *260* *24* *Glu* *HG3* *H* *2.402* *.* *2*
old residue 24 
adding: *261* *24* *Glu* *C* *C* *180.012* *.* *1*
old residue 24 
adding: *262* *24* *Glu* *CA* *C* *60.049* *.* *1*
old residue 24 
adding: *263* *24* *Glu* *CB* *C* *29.095* *.* *1*
old residue 24 
adding: *264* *24* *Glu* *CG* *C* *36.489* *.* *1*
old residue 24 
adding: *265* *24* *Glu* *N* *N* *120.289* *.* *1*
new residue 25 
adding: *266* *25* *Glu* *H* *H* *8.917* *.* *1*
old residue 25 
adding: *267* *25* *Glu* *HA* *H* *4.116* *.* *1*
old residue 25 
adding: *268* *25* *Glu* *HB2* *H* *2.040* *.* *2*
old residue 25 
adding: *269* *25* *Glu* *HB3* *H* *1.973* *.* *2*
old residue 25 
adding: *270* *25* *Glu* *HG2* *H* *2.414* *.* *2*
old residue 25 
adding: *271* *25* *Glu* *HG3* *H* *2.318* *.* *2*
old residue 25 
adding: *272* *25* *Glu* *C* *C* *180.164* *.* *1*
old residue 25 
adding: *273* *25* *Glu* *CA* *C* *60.042* *.* *1*
old residue 25 
adding: *274* *25* *Glu* *CB* *C* *29.131* *.* *1*
old residue 25 
adding: *275* *25* *Glu* *CG* *C* *36.837* *.* *1*
old residue 25 
adding: *276* *25* *Glu* *N* *N* *120.676* *.* *1*
new residue 26 
adding: *277* *26* *Glu* *H* *H* *7.837* *.* *1*
old residue 26 
adding: *278* *26* *Glu* *HA* *H* *4.074* *.* *1*
old residue 26 
adding: *279* *26* *Glu* *HB2* *H* *2.460* *.* *2*
old residue 26 
adding: *280* *26* *Glu* *HB3* *H* *1.745* *.* *2*
old residue 26 
adding: *281* *26* *Glu* *HG2* *H* *2.354* *.* *2*
old residue 26 
adding: *282* *26* *Glu* *HG3* *H* *2.073* *.* *2*
old residue 26 
adding: *283* *26* *Glu* *C* *C* *179.093* *.* *1*
old residue 26 
adding: *284* *26* *Glu* *CA* *C* *58.684* *.* *1*
old residue 26 
adding: *285* *26* *Glu* *CB* *C* *30.606* *.* *1*
old residue 26 
adding: *286* *26* *Glu* *CG* *C* *37.538* *.* *1*
old residue 26 
adding: *287* *26* *Glu* *N* *N* *121.997* *.* *1*
new residue 27 
adding: *288* *27* *Lys* *H* *H* *8.659* *.* *1*
old residue 27 
adding: *289* *27* *Lys* *HA* *H* *3.964* *.* *1*
old residue 27 
adding: *290* *27* *Lys* *HB2* *H* *1.951* *.* *2*
old residue 27 
adding: *291* *27* *Lys* *HB3* *H* *1.903* *.* *2*
old residue 27 
adding: *292* *27* *Lys* *HG2* *H* *1.664* *.* *2*
old residue 27 
adding: *293* *27* *Lys* *HG3* *H* *1.397* *.* *2*
old residue 27 
adding: *294* *27* *Lys* *HD2* *H* *1.664* *.* *2*
old residue 27 
adding: *295* *27* *Lys* *HD3* *H* *1.664* *.* *2*
old residue 27 
adding: *296* *27* *Lys* *HE2* *H* *2.876* *.* *2*
old residue 27 
adding: *297* *27* *Lys* *HE3* *H* *2.800* *.* *2*
old residue 27 
adding: *298* *27* *Lys* *C* *C* *179.776* *.* *1*
old residue 27 
adding: *299* *27* *Lys* *CA* *C* *60.129* *.* *1*
old residue 27 
adding: *300* *27* *Lys* *CB* *C* *32.537* *.* *1*
old residue 27 
adding: *301* *27* *Lys* *CG* *C* *26.074* *.* *1*
old residue 27 
adding: *302* *27* *Lys* *CD* *C* *29.901* *.* *1*
old residue 27 
adding: *303* *27* *Lys* *CE* *C* *42.002* *.* *1*
old residue 27 
adding: *304* *27* *Lys* *N* *N* *121.367* *.* *1*
new residue 28 
adding: *305* *28* *Ala* *H* *H* *7.648* *.* *1*
old residue 28 
adding: *306* *28* *Ala* *HA* *H* *4.216* *.* *1*
old residue 28 
adding: *307* *28* *Ala* *HB* *H* *1.534* *.* *1*
old residue 28 
adding: *308* *28* *Ala* *C* *C* *180.525* *.* *1*
old residue 28 
adding: *309* *28* *Ala* *CA* *C* *55.014* *.* *1*
old residue 28 
adding: *310* *28* *Ala* *CB* *C* *17.610* *.* *1*
old residue 28 
adding: *311* *28* *Ala* *N* *N* *122.685* *.* *1*
new residue 29 
adding: *312* *29* *Glu* *H* *H* *7.915* *.* *1*
old residue 29 
adding: *313* *29* *Glu* *HA* *H* *3.971* *.* *1*
old residue 29 
adding: *314* *29* *Glu* *HB2* *H* *2.258* *.* *2*
old residue 29 
adding: *315* *29* *Glu* *HB3* *H* *2.047* *.* *2*
old residue 29 
adding: *316* *29* *Glu* *HG2* *H* *2.385* *.* *2*
old residue 29 
adding: *317* *29* *Glu* *HG3* *H* *2.041* *.* *2*
old residue 29 
adding: *318* *29* *Glu* *C* *C* *178.193* *.* *1*
old residue 29 
adding: *319* *29* *Glu* *CA* *C* *59.269* *.* *1*
old residue 29 
adding: *320* *29* *Glu* *CB* *C* *29.467* *.* *1*
old residue 29 
adding: *321* *29* *Glu* *CG* *C* *35.082* *.* *1*
old residue 29 
adding: *322* *29* *Glu* *N* *N* *122.691* *.* *1*
new residue 30 
adding: *323* *30* *Gln* *H* *H* *8.891* *.* *1*
old residue 30 
adding: *324* *30* *Gln* *HA* *H* *3.805* *.* *1*
old residue 30 
adding: *325* *30* *Gln* *HB2* *H* *2.398* *.* *2*
old residue 30 
adding: *326* *30* *Gln* *HB3* *H* *2.092* *.* *2*
old residue 30 
adding: *327* *30* *Gln* *HG2* *H* *2.358* *.* *2*
old residue 30 
adding: *328* *30* *Gln* *HG3* *H* *2.185* *.* *2*
old residue 30 
adding: *329* *30* *Gln* *HE21* *H* *7.659* *.* *1*
old residue 30 
adding: *330* *30* *Gln* *HE22* *H* *6.157* *.* *1*
old residue 30 
adding: *331* *30* *Gln* *C* *C* *177.828* *.* *1*
old residue 30 
adding: *332* *30* *Gln* *CA* *C* *59.703* *.* *1*
old residue 30 
adding: *333* *30* *Gln* *CB* *C* *29.404* *.* *1*
old residue 30 
adding: *334* *30* *Gln* *CG* *C* *33.681* *.* *1*
old residue 30 
adding: *335* *30* *Gln* *CD* *C* *178.653* *.* *1*
old residue 30 
adding: *336* *30* *Gln* *N* *N* *119.325* *.* *1*
old residue 30 
adding: *337* *30* *Gln* *NE2* *N* *108.422* *.* *1*
new residue 31 
adding: *338* *31* *Gln* *H* *H* *7.874* *.* *1*
old residue 31 
adding: *339* *31* *Gln* *HA* *H* *4.085* *.* *1*
old residue 31 
adding: *340* *31* *Gln* *HB2* *H* *2.216* *.* *2*
old residue 31 
adding: *341* *31* *Gln* *HB3* *H* *2.192* *.* *2*
old residue 31 
adding: *342* *31* *Gln* *HG2* *H* *2.511* *.* *2*
old residue 31 
adding: *343* *31* *Gln* *HG3* *H* *2.484* *.* *2*
old residue 31 
adding: *344* *31* *Gln* *HE21* *H* *7.489* *.* *1*
old residue 31 
adding: *345* *31* *Gln* *HE22* *H* *6.891* *.* *1*
old residue 31 
adding: *346* *31* *Gln* *C* *C* *178.371* *.* *1*
old residue 31 
adding: *347* *31* *Gln* *CA* *C* *58.842* *.* *1*
old residue 31 
adding: *348* *31* *Gln* *CB* *C* *28.283* *.* *1*
old residue 31 
adding: *349* *31* *Gln* *CG* *C* *33.406* *.* *1*
old residue 31 
adding: *350* *31* *Gln* *CD* *C* *180.088* *.* *1*
old residue 31 
adding: *351* *31* *Gln* *N* *N* *118.010* *.* *1*
old residue 31 
adding: *352* *31* *Gln* *NE2* *N* *111.900* *.* *1*
new residue 32 
adding: *353* *32* *Lys* *H* *H* *7.739* *.* *1*
old residue 32 
adding: *354* *32* *Lys* *HA* *H* *4.096* *.* *1*
old residue 32 
adding: *355* *32* *Lys* *HB2* *H* *2.028* *.* *2*
old residue 32 
adding: *356* *32* *Lys* *HB3* *H* *1.997* *.* *2*
old residue 32 
adding: *357* *32* *Lys* *HG2* *H* *1.608* *.* *2*
old residue 32 
adding: *358* *32* *Lys* *HG3* *H* *1.440* *.* *2*
old residue 32 
adding: *359* *32* *Lys* *HD2* *H* *1.694* *.* *2*
old residue 32 
adding: *360* *32* *Lys* *HD3* *H* *1.694* *.* *2*
old residue 32 
adding: *361* *32* *Lys* *HE2* *H* *2.979* *.* *2*
old residue 32 
adding: *362* *32* *Lys* *HE3* *H* *2.979* *.* *2*
old residue 32 
adding: *363* *32* *Lys* *C* *C* *179.952* *.* *1*
old residue 32 
adding: *364* *32* *Lys* *CA* *C* *59.708* *.* *1*
old residue 32 
adding: *365* *32* *Lys* *CB* *C* *32.403* *.* *1*
old residue 32 
adding: *366* *32* *Lys* *CG* *C* *25.051* *.* *1*
old residue 32 
adding: *367* *32* *Lys* *CD* *C* *29.333* *.* *1*
old residue 32 
adding: *368* *32* *Lys* *CE* *C* *42.185* *.* *1*
old residue 32 
adding: *369* *32* *Lys* *N* *N* *120.842* *.* *1*
new residue 33 
adding: *370* *33* *Leu* *H* *H* *8.617* *.* *1*
old residue 33 
adding: *371* *33* *Leu* *HA* *H* *4.153* *.* *1*
old residue 33 
adding: *372* *33* *Leu* *HB2* *H* *1.918* *.* *2*
old residue 33 
adding: *373* *33* *Leu* *HB3* *H* *1.353* *.* *2*
old residue 33 
adding: *374* *33* *Leu* *HG* *H* *1.904* *.* *1*
old residue 33 
adding: *375* *33* *Leu* *HD1* *H* *0.922* *.* *1*
old residue 33 
adding: *376* *33* *Leu* *HD2* *H* *0.964* *.* *1*
old residue 33 
adding: *377* *33* *Leu* *C* *C* *179.446* *.* *1*
old residue 33 
adding: *378* *33* *Leu* *CA* *C* *57.774* *.* *1*
old residue 33 
adding: *379* *33* *Leu* *CB* *C* *42.585* *.* *1*
old residue 33 
adding: *380* *33* *Leu* *CG* *C* *27.026* *.* *1*
old residue 33 
adding: *381* *33* *Leu* *CD1* *C* *26.394* *.* *1*
old residue 33 
adding: *382* *33* *Leu* *CD2* *C* *22.690* *.* *1*
old residue 33 
adding: *383* *33* *Leu* *N* *N* *120.088* *.* *1*
new residue 34 
adding: *384* *34* *Arg* *H* *H* *8.413* *.* *1*
old residue 34 
adding: *385* *34* *Arg* *HA* *H* *4.009* *.* *1*
old residue 34 
adding: *386* *34* *Arg* *HB2* *H* *1.961* *.* *2*
old residue 34 
adding: *387* *34* *Arg* *HB3* *H* *1.939* *.* *2*
old residue 34 
adding: *388* *34* *Arg* *HG2* *H* *1.826* *.* *2*
old residue 34 
adding: *389* *34* *Arg* *HG3* *H* *1.607* *.* *2*
old residue 34 
adding: *390* *34* *Arg* *HD2* *H* *3.202* *.* *2*
old residue 34 
adding: *391* *34* *Arg* *HD3* *H* *3.147* *.* *2*
old residue 34 
adding: *392* *34* *Arg* *C* *C* *178.614* *.* *1*
old residue 34 
adding: *393* *34* *Arg* *CA* *C* *59.839* *.* *1*
old residue 34 
adding: *394* *34* *Arg* *CB* *C* *29.772* *.* *1*
old residue 34 
adding: *395* *34* *Arg* *CG* *C* *27.894* *.* *1*
old residue 34 
adding: *396* *34* *Arg* *CD* *C* *43.454* *.* *1*
old residue 34 
adding: *397* *34* *Arg* *N* *N* *119.206* *.* *1*
new residue 35 
adding: *398* *35* *Gln* *H* *H* *7.850* *.* *1*
old residue 35 
adding: *399* *35* *Gln* *HA* *H* *4.085* *.* *1*
old residue 35 
adding: *400* *35* *Gln* *HB2* *H* *2.279* *.* *2*
old residue 35 
adding: *401* *35* *Gln* *HB3* *H* *2.190* *.* *2*
old residue 35 
adding: *402* *35* *Gln* *HG2* *H* *2.574* *.* *2*
old residue 35 
adding: *403* *35* *Gln* *HG3* *H* *2.488* *.* *2*
old residue 35 
adding: *404* *35* *Gln* *HE21* *H* *7.492* *.* *1*
old residue 35 
adding: *405* *35* *Gln* *HE22* *H* *6.897* *.* *1*
old residue 35 
adding: *406* *35* *Gln* *C* *C* *178.621* *.* *1*
old residue 35 
adding: *407* *35* *Gln* *CA* *C* *58.771* *.* *1*
old residue 35 
adding: *408* *35* *Gln* *CB* *C* *28.331* *.* *1*
old residue 35 
adding: *409* *35* *Gln* *CG* *C* *34.090* *.* *1*
old residue 35 
adding: *410* *35* *Gln* *CD* *C* *180.198* *.* *1*
old residue 35 
adding: *411* *35* *Gln* *N* *N* *117.434* *.* *1*
old residue 35 
adding: *412* *35* *Gln* *NE2* *N* *111.993* *.* *1*
new residue 36 
adding: *413* *36* *Glu* *H* *H* *7.939* *.* *1*
old residue 36 
adding: *414* *36* *Glu* *HA* *H* *4.015* *.* *1*
old residue 36 
adding: *415* *36* *Glu* *HB2* *H* *2.172* *.* *2*
old residue 36 
adding: *416* *36* *Glu* *HB3* *H* *2.100* *.* *2*
old residue 36 
adding: *417* *36* *Glu* *HG2* *H* *2.449* *.* *2*
old residue 36 
adding: *418* *36* *Glu* *HG3* *H* *2.186* *.* *2*
old residue 36 
adding: *419* *36* *Glu* *C* *C* *178.975* *.* *1*
old residue 36 
adding: *420* *36* *Glu* *CA* *C* *59.271* *.* *1*
old residue 36 
adding: *421* *36* *Glu* *CB* *C* *29.750* *.* *1*
old residue 36 
adding: *422* *36* *Glu* *CG* *C* *36.473* *.* *1*
old residue 36 
adding: *423* *36* *Glu* *N* *N* *119.554* *.* *1*
new residue 37 
adding: *424* *37* *Tyr* *H* *H* *8.578* *.* *1*
old residue 37 
adding: *425* *37* *Tyr* *HA* *H* *4.164* *.* *1*
old residue 37 
adding: *426* *37* *Tyr* *HB2* *H* *3.252* *.* *2*
old residue 37 
adding: *427* *37* *Tyr* *HB3* *H* *3.027* *.* *2*
old residue 37 
adding: *428* *37* *Tyr* *HD1* *H* *7.026* *.* *3*
old residue 37 
adding: *429* *37* *Tyr* *HD2* *H* *7.026* *.* *3*
old residue 37 
adding: *430* *37* *Tyr* *HE1* *H* *6.763* *.* *3*
old residue 37 
adding: *431* *37* *Tyr* *HE2* *H* *6.763* *.* *3*
old residue 37 
adding: *432* *37* *Tyr* *C* *C* *177.550* *.* *1*
old residue 37 
adding: *433* *37* *Tyr* *CA* *C* *60.590* *.* *1*
old residue 37 
adding: *434* *37* *Tyr* *CB* *C* *38.709* *.* *1*
old residue 37 
adding: *435* *37* *Tyr* *CD1* *C* *132.917* *.* *3*
old residue 37 
adding: *436* *37* *Tyr* *CD2* *C* *132.917* *.* *3*
old residue 37 
adding: *437* *37* *Tyr* *CE1* *C* *118.294* *.* *3*
old residue 37 
adding: *438* *37* *Tyr* *CE2* *C* *118.294* *.* *3*
old residue 37 
adding: *439* *37* *Tyr* *N* *N* *120.782* *.* *1*
new residue 38 
adding: *440* *38* *Leu* *H* *H* *8.229* *.* *1*
old residue 38 
adding: *441* *38* *Leu* *HA* *H* *4.072* *.* *1*
old residue 38 
adding: *442* *38* *Leu* *HB2* *H* *1.868* *.* *2*
old residue 38 
adding: *443* *38* *Leu* *HB3* *H* *1.585* *.* *2*
old residue 38 
adding: *444* *38* *Leu* *HG* *H* *1.868* *.* *1*
old residue 38 
adding: *445* *38* *Leu* *HD1* *H* *0.922* *.* *1*
old residue 38 
adding: *446* *38* *Leu* *HD2* *H* *0.888* *.* *1*
old residue 38 
adding: *447* *38* *Leu* *C* *C* *178.983* *.* *1*
old residue 38 
adding: *448* *38* *Leu* *CA* *C* *57.053* *.* *1*
old residue 38 
adding: *449* *38* *Leu* *CB* *C* *42.020* *.* *1*
old residue 38 
adding: *450* *38* *Leu* *CG* *C* *27.095* *.* *1*
old residue 38 
adding: *451* *38* *Leu* *CD1* *C* *25.277* *.* *1*
old residue 38 
adding: *452* *38* *Leu* *CD2* *C* *22.928* *.* *1*
old residue 38 
adding: *453* *38* *Leu* *N* *N* *119.275* *.* *1*
new residue 39 
adding: *454* *39* *Lys* *H* *H* *7.790* *.* *1*
old residue 39 
adding: *455* *39* *Lys* *HA* *H* *4.152* *.* *1*
old residue 39 
adding: *456* *39* *Lys* *HB2* *H* *1.886* *.* *2*
old residue 39 
adding: *457* *39* *Lys* *HB3* *H* *1.886* *.* *2*
old residue 39 
adding: *458* *39* *Lys* *HG2* *H* *1.574* *.* *2*
old residue 39 
adding: *459* *39* *Lys* *HG3* *H* *1.454* *.* *2*
old residue 39 
adding: *460* *39* *Lys* *HD2* *H* *1.689* *.* *2*
old residue 39 
adding: *461* *39* *Lys* *HD3* *H* *1.689* *.* *2*
old residue 39 
adding: *462* *39* *Lys* *HE2* *H* *2.975* *.* *2*
old residue 39 
adding: *463* *39* *Lys* *HE3* *H* *2.984* *.* *2*
old residue 39 
adding: *464* *39* *Lys* *C* *C* *178.123* *.* *1*
old residue 39 
adding: *465* *39* *Lys* *CA* *C* *58.197* *.* *1*
old residue 39 
adding: *466* *39* *Lys* *CB* *C* *32.466* *.* *1*
old residue 39 
adding: *467* *39* *Lys* *CG* *C* *25.057* *.* *1*
old residue 39 
adding: *468* *39* *Lys* *CD* *C* *29.213* *.* *1*
old residue 39 
adding: *469* *39* *Lys* *CE* *C* *42.174* *.* *1*
old residue 39 
adding: *470* *39* *Lys* *N* *N* *118.917* *.* *1*
new residue 40 
adding: *471* *40* *Gly* *H* *H* *7.885* *.* *1*
old residue 40 
adding: *472* *40* *Gly* *HA2* *H* *3.970* *.* *2*
old residue 40 
adding: *473* *40* *Gly* *HA3* *H* *3.768* *.* *2*
old residue 40 
adding: *474* *40* *Gly* *C* *C* *174.349* *.* *1*
old residue 40 
adding: *475* *40* *Gly* *CA* *C* *45.758* *.* *1*
old residue 40 
adding: *476* *40* *Gly* *N* *N* *106.796* *.* *1*
new residue 41 
adding: *477* *41* *Phe* *H* *H* *7.859* *.* *1*
old residue 41 
adding: *478* *41* *Phe* *HA* *H* *4.455* *.* *1*
old residue 41 
adding: *479* *41* *Phe* *HB2* *H* *3.047* *.* *2*
old residue 41 
adding: *480* *41* *Phe* *HB3* *H* *2.891* *.* *2*
old residue 41 
adding: *481* *41* *Phe* *HD1* *H* *7.169* *.* *3*
old residue 41 
adding: *482* *41* *Phe* *HD2* *H* *7.169* *.* *3*
old residue 41 
adding: *483* *41* *Phe* *HE1* *H* *7.186* *.* *3*
old residue 41 
adding: *484* *41* *Phe* *HE2* *H* *7.186* *.* *3*
old residue 41 
adding: *485* *41* *Phe* *HZ* *H* *7.238* *.* *1*
old residue 41 
adding: *486* *41* *Phe* *C* *C* *176.028* *.* *1*
old residue 41 
adding: *487* *41* *Phe* *CA* *C* *58.735* *.* *1*
old residue 41 
adding: *488* *41* *Phe* *CB* *C* *39.408* *.* *1*
old residue 41 
adding: *489* *41* *Phe* *CD1* *C* *131.872* *.* *3*
old residue 41 
adding: *490* *41* *Phe* *CD2* *C* *131.872* *.* *3*
old residue 41 
adding: *491* *41* *Phe* *CE1* *C* *131.422* *.* *3*
old residue 41 
adding: *492* *41* *Phe* *CE2* *C* *131.422* *.* *3*
old residue 41 
adding: *493* *41* *Phe* *CZ* *C* *129.740* *.* *1*
old residue 41 
adding: *494* *41* *Phe* *N* *N* *120.317* *.* *1*
new residue 42 
adding: *495* *42* *Arg* *H* *H* *8.044* *.* *1*
old residue 42 
adding: *496* *42* *Arg* *HA* *H* *4.269* *.* *1*
old residue 42 
adding: *497* *42* *Arg* *HB2* *H* *1.850* *.* *2*
old residue 42 
adding: *498* *42* *Arg* *HB3* *H* *1.763* *.* *2*
old residue 42 
adding: *499* *42* *Arg* *HG2* *H* *1.618* *.* *2*
old residue 42 
adding: *500* *42* *Arg* *HG3* *H* *1.589* *.* *2*
old residue 42 
adding: *501* *42* *Arg* *HD2* *H* *3.171* *.* *2*
old residue 42 
adding: *502* *42* *Arg* *HD3* *H* *3.171* *.* *2*
old residue 42 
adding: *503* *42* *Arg* *C* *C* *176.487* *.* *1*
old residue 42 
adding: *504* *42* *Arg* *CA* *C* *56.505* *.* *1*
old residue 42 
adding: *505* *42* *Arg* *CB* *C* *30.801* *.* *1*
old residue 42 
adding: *506* *42* *Arg* *CG* *C* *27.282* *.* *1*
old residue 42 
adding: *507* *42* *Arg* *CD* *C* *43.437* *.* *1*
old residue 42 
adding: *508* *42* *Arg* *N* *N* *121.581* *.* *1*
new residue 43 
adding: *509* *43* *Ser* *H* *H* *8.218* *.* *1*
old residue 43 
adding: *510* *43* *Ser* *HA* *H* *4.389* *.* *1*
old residue 43 
adding: *511* *43* *Ser* *HB2* *H* *3.926* *.* *2*
old residue 43 
adding: *512* *43* *Ser* *HB3* *H* *3.870* *.* *2*
old residue 43 
adding: *513* *43* *Ser* *C* *C* *174.872* *.* *1*
old residue 43 
adding: *514* *43* *Ser* *CA* *C* *58.809* *.* *1*
old residue 43 
adding: *515* *43* *Ser* *CB* *C* *63.615* *.* *1*
old residue 43 
adding: *516* *43* *Ser* *N* *N* *116.338* *.* *1*
new residue 44 
adding: *517* *44* *Ser* *H* *H* *8.247* *.* *1*
old residue 44 
adding: *518* *44* *Ser* *HA* *H* *4.441* *.* *1*
old residue 44 
adding: *519* *44* *Ser* *HB2* *H* *3.922* *.* *2*
old residue 44 
adding: *520* *44* *Ser* *HB3* *H* *3.868* *.* *2*
old residue 44 
adding: *521* *44* *Ser* *C* *C* *174.653* *.* *1*
old residue 44 
adding: *522* *44* *Ser* *CA* *C* *58.697* *.* *1*
old residue 44 
adding: *523* *44* *Ser* *CB* *C* *63.743* *.* *1*
old residue 44 
adding: *524* *44* *Ser* *N* *N* *117.375* *.* *1*
new residue 45 
adding: *525* *45* *Met* *H* *H* *8.194* *.* *1*
old residue 45 
adding: *526* *45* *Met* *HA* *H* *4.417* *.* *1*
old residue 45 
adding: *527* *45* *Met* *HB2* *H* *2.055* *.* *2*
old residue 45 
adding: *528* *45* *Met* *HB3* *H* *1.975* *.* *2*
old residue 45 
adding: *529* *45* *Met* *HG2* *H* *2.542* *.* *2*
old residue 45 
adding: *530* *45* *Met* *HG3* *H* *2.473* *.* *2*
old residue 45 
adding: *531* *45* *Met* *C* *C* *176.033* *.* *1*
old residue 45 
adding: *532* *45* *Met* *CA* *C* *55.795* *.* *1*
old residue 45 
adding: *533* *45* *Met* *CB* *C* *32.840* *.* *1*
old residue 45 
adding: *534* *45* *Met* *CG* *C* *32.014* *.* *1*
old residue 45 
adding: *535* *45* *Met* *N* *N* *122.021* *.* *1*
new residue 46 
adding: *536* *46* *Lys* *H* *H* *8.220* *.* *1*
old residue 46 
adding: *537* *46* *Lys* *HA* *H* *4.276* *.* *1*
old residue 46 
adding: *538* *46* *Lys* *HB2* *H* *1.801* *.* *2*
old residue 46 
adding: *539* *46* *Lys* *HB3* *H* *1.730* *.* *2*
old residue 46 
adding: *540* *46* *Lys* *HG2* *H* *1.428* *.* *2*
old residue 46 
adding: *541* *46* *Lys* *HG3* *H* *1.358* *.* *2*
old residue 46 
adding: *542* *46* *Lys* *HD2* *H* *1.659* *.* *2*
old residue 46 
adding: *543* *46* *Lys* *HD3* *H* *1.659* *.* *2*
old residue 46 
adding: *544* *46* *Lys* *HE2* *H* *2.975* *.* *2*
old residue 46 
adding: *545* *46* *Lys* *HE3* *H* *2.975* *.* *2*
old residue 46 
adding: *546* *46* *Lys* *C* *C* *176.299* *.* *1*
old residue 46 
adding: *547* *46* *Lys* *CA* *C* *56.399* *.* *1*
old residue 46 
adding: *548* *46* *Lys* *CB* *C* *32.834* *.* *1*
old residue 46 
adding: *549* *46* *Lys* *CG* *C* *24.800* *.* *1*
old residue 46 
adding: *550* *46* *Lys* *CD* *C* *29.089* *.* *1*
old residue 46 
adding: *551* *46* *Lys* *CE* *C* *42.169* *.* *1*
old residue 46 
adding: *552* *46* *Lys* *N* *N* *122.277* *.* *1*
new residue 47 
adding: *553* *47* *Leu* *H* *H* *8.210* *.* *1*
old residue 47 
adding: *554* *47* *Leu* *HA* *H* *4.299* *.* *1*
old residue 47 
adding: *555* *47* *Leu* *HB2* *H* *1.573* *.* *2*
old residue 47 
adding: *556* *47* *Leu* *HB3* *H* *1.483* *.* *2*
old residue 47 
adding: *557* *47* *Leu* *HG* *H* *1.561* *.* *1*
old residue 47 
adding: *558* *47* *Leu* *HD1* *H* *0.881* *.* *1*
old residue 47 
adding: *559* *47* *Leu* *HD2* *H* *0.821* *.* *1*
old residue 47 
adding: *560* *47* *Leu* *C* *C* *177.189* *.* *1*
old residue 47 
adding: *561* *47* *Leu* *CA* *C* *55.134* *.* *1*
old residue 47 
adding: *562* *47* *Leu* *CB* *C* *42.301* *.* *1*
old residue 47 
adding: *563* *47* *Leu* *CG* *C* *27.118* *.* *1*
old residue 47 
adding: *564* *47* *Leu* *CD1* *C* *24.964* *.* *1*
old residue 47 
adding: *565* *47* *Leu* *CD2* *C* *23.522* *.* *1*
old residue 47 
adding: *566* *47* *Leu* *N* *N* *123.549* *.* *1*
new residue 48 
adding: *567* *48* *Glu* *H* *H* *8.366* *.* *1*
old residue 48 
adding: *568* *48* *Glu* *HA* *H* *4.211* *.* *1*
old residue 48 
adding: *569* *48* *Glu* *HB2* *H* *1.899* *.* *2*
old residue 48 
adding: *570* *48* *Glu* *HB3* *H* *1.840* *.* *2*
old residue 48 
adding: *571* *48* *Glu* *HG2* *H* *2.186* *.* *2*
old residue 48 
adding: *572* *48* *Glu* *HG3* *H* *2.125* *.* *2*
old residue 48 
adding: *573* *48* *Glu* *C* *C* *176.152* *.* *1*
old residue 48 
adding: *574* *48* *Glu* *CA* *C* *56.461* *.* *1*
old residue 48 
adding: *575* *48* *Glu* *CB* *C* *30.428* *.* *1*
old residue 48 
adding: *576* *48* *Glu* *CG* *C* *36.149* *.* *1*
old residue 48 
adding: *577* *48* *Glu* *N* *N* *121.590* *.* *1*
seqcode size is : 48
seqcode: 33 	shift counts are : 14
seqcode: 32 	shift counts are : 17
seqcode: 21 	shift counts are : 11
seqcode: 7 	shift counts are : 14
seqcode: 26 	shift counts are : 11
seqcode: 17 	shift counts are : 7
seqcode: 2 	shift counts are : 12
seqcode: 1 	shift counts are : 8
seqcode: 18 	shift counts are : 17
seqcode: 30 	shift counts are : 15
seqcode: 16 	shift counts are : 17
seqcode: 44 	shift counts are : 8
seqcode: 27 	shift counts are : 17
seqcode: 25 	shift counts are : 11
seqcode: 28 	shift counts are : 7
seqcode: 40 	shift counts are : 6
seqcode: 20 	shift counts are : 6
seqcode: 14 	shift counts are : 7
seqcode: 24 	shift counts are : 11
seqcode: 10 	shift counts are : 14
seqcode: 31 	shift counts are : 15
seqcode: 35 	shift counts are : 15
seqcode: 11 	shift counts are : 12
seqcode: 48 	shift counts are : 11
seqcode: 42 	shift counts are : 14
seqcode: 22 	shift counts are : 14
seqcode: 46 	shift counts are : 17
seqcode: 13 	shift counts are : 14
seqcode: 23 	shift counts are : 9
seqcode: 29 	shift counts are : 11
seqcode: 6 	shift counts are : 17
seqcode: 39 	shift counts are : 17
seqcode: 36 	shift counts are : 11
seqcode: 3 	shift counts are : 8
seqcode: 9 	shift counts are : 16
seqcode: 41 	shift counts are : 18
seqcode: 12 	shift counts are : 11
seqcode: 47 	shift counts are : 14
seqcode: 15 	shift counts are : 7
seqcode: 38 	shift counts are : 14
seqcode: 8 	shift counts are : 7
seqcode: 4 	shift counts are : 12
seqcode: 34 	shift counts are : 14
seqcode: 45 	shift counts are : 11
seqcode: 37 	shift counts are : 16
seqcode: 43 	shift counts are : 8
seqcode: 19 	shift counts are : 7
seqcode: 5 	shift counts are : 7
setting ambig code at 382 for HD2 to 2
setting ambig code at 381 for HD1 to 2
setting ambig code at 230 for HG2 to 2
setting ambig code at 229 for HG1 to 2
setting ambig code at 151 for HD2 to 2
setting ambig code at 150 for HD1 to 2
setting ambig code at 565 for HD2 to 2
setting ambig code at 564 for HD1 to 2
setting ambig code at 452 for HD2 to 2
setting ambig code at 451 for HD1 to 2
1 1 MET HA H 4.052 . 1 
2 1 MET HB2 H 2.093 . 2 
3 1 MET HB3 H 2.093 . 2 
4 1 MET HG2 H 2.644 . 2 
5 1 MET HG3 H 2.644 . 2 
6 1 MET CA C 55.026 . 1 
7 1 MET CB C 33.405 . 1 
8 1 MET CG C 31.122 . 1 
9 2 ILE HA H 4.350 . 1 
10 2 ILE HB H 1.918 . 1 
11 2 ILE HG12 H 1.571 . 2 
12 2 ILE HG13 H 1.347 . 2 
13 2 ILE HG2 H 0.975 . 1 
14 2 ILE HD1 H 0.866 . 1 
15 2 ILE C C 174.508 . 1 
16 2 ILE CA C 61.095 . 1 
17 2 ILE CB C 39.193 . 1 
18 2 ILE CG1 C 27.221 . 1 
19 2 ILE CG2 C 17.466 . 1 
20 2 ILE CD1 C 13.882 . 1 
21 3 SER H H 8.112 . 1 
22 3 SER HA H 4.414 . 1 
23 3 SER HB2 H 4.219 . 2 
24 3 SER HB3 H 3.973 . 2 
25 3 SER C C 174.652 . 1 
26 3 SER CA C 57.714 . 1 
27 3 SER CB C 64.725 . 1 
28 3 SER N N 119.280 . 1 
29 4 ASN H H 8.832 . 1 
30 4 ASN HA H 4.511 . 1 
31 4 ASN HB2 H 2.841 . 2 
32 4 ASN HB3 H 2.841 . 2 
33 4 ASN HD21 H 7.725 . 1 
34 4 ASN HD22 H 7.000 . 1 
35 4 ASN C C 177.606 . 1 
36 4 ASN CA C 55.617 . 1 
37 4 ASN CB C 37.972 . 1 
38 4 ASN CG C 176.271 . 1 
39 4 ASN N N 120.760 . 1 
40 4 ASN ND2 N 112.906 . 1 
41 5 ALA H H 8.504 . 1 
42 5 ALA HA H 4.191 . 1 
43 5 ALA HB H 1.437 . 1 
44 5 ALA C C 180.504 . 1 
45 5 ALA CA C 54.896 . 1 
46 5 ALA CB C 18.468 . 1 
47 5 ALA N N 123.401 . 1 
48 6 LYS H H 7.844 . 1 
49 6 LYS HA H 4.119 . 1 
50 6 LYS HB2 H 2.000 . 2 
51 6 LYS HB3 H 1.717 . 2 
52 6 LYS HG2 H 1.522 . 2 
53 6 LYS HG3 H 1.388 . 2 
54 6 LYS HD2 H 1.731 . 2 
55 6 LYS HD3 H 1.678 . 2 
56 6 LYS HE2 H 2.983 . 2 
57 6 LYS HE3 H 2.959 . 2 
58 6 LYS C C 178.320 . 1 
59 6 LYS CA C 59.550 . 1 
60 6 LYS CB C 32.639 . 1 
61 6 LYS CG C 26.773 . 1 
62 6 LYS CD C 29.350 . 1 
63 6 LYS CE C 42.192 . 1 
64 6 LYS N N 119.908 . 1 
65 7 ILE H H 7.887 . 1 
66 7 ILE HA H 3.615 . 1 
67 7 ILE HB H 1.928 . 1 
68 7 ILE HG12 H 1.655 . 2 
69 7 ILE HG13 H 1.102 . 2 
70 7 ILE HG2 H 0.896 . 1 
71 7 ILE HD1 H 0.863 . 1 
72 7 ILE C C 177.784 . 1 
73 7 ILE CA C 64.351 . 1 
74 7 ILE CB C 37.623 . 1 
75 7 ILE CG1 C 28.999 . 1 
76 7 ILE CG2 C 17.205 . 1 
77 7 ILE CD1 C 12.617 . 1 
78 7 ILE N N 120.487 . 1 
79 8 ALA H H 8.062 . 1 
80 8 ALA HA H 4.160 . 1 
81 8 ALA HB H 1.478 . 1 
82 8 ALA C C 180.625 . 1 
83 8 ALA CA C 55.102 . 1 
84 8 ALA CB C 17.517 . 1 
85 8 ALA N N 121.576 . 1 
86 9 ARG H H 7.769 . 1 
87 9 ARG HA H 4.226 . 1 
88 9 ARG HB2 H 2.243 . 2 
89 9 ARG HB3 H 1.969 . 2 
90 9 ARG HG2 H 1.841 . 2 
91 9 ARG HG3 H 1.460 . 2 
92 9 ARG HD2 H 3.458 . 2 
93 9 ARG HD3 H 2.994 . 2 
94 9 ARG HE H 8.007 . 1 
95 9 ARG C C 178.076 . 1 
96 9 ARG CA C 57.517 . 1 
97 9 ARG CB C 29.638 . 1 
98 9 ARG CG C 26.130 . 1 
99 9 ARG CD C 43.191 . 1 
100 9 ARG N N 120.694 . 1 
101 9 ARG NE N 85.585 . 1 
102 10 ILE H H 8.462 . 1 
103 10 ILE HA H 3.576 . 1 
104 10 ILE HB H 2.041 . 1 
105 10 ILE HG12 H 1.905 . 2 
106 10 ILE HG13 H 0.917 . 2 
107 10 ILE HG2 H 0.794 . 1 
108 10 ILE HD1 H 0.682 . 1 
109 10 ILE C C 179.221 . 1 
110 10 ILE CA C 66.414 . 1 
111 10 ILE CB C 37.872 . 1 
112 10 ILE CG1 C 31.233 . 1 
113 10 ILE CG2 C 16.531 . 1 
114 10 ILE CD1 C 13.401 . 1 
115 10 ILE N N 121.475 . 1 
116 11 ASN H H 8.161 . 1 
117 11 ASN HA H 4.485 . 1 
118 11 ASN HB2 H 2.900 . 2 
119 11 ASN HB3 H 2.811 . 2 
120 11 ASN HD21 H 7.558 . 1 
121 11 ASN HD22 H 6.881 . 1 
122 11 ASN C C 178.124 . 1 
123 11 ASN CA C 55.961 . 1 
124 11 ASN CB C 37.642 . 1 
125 11 ASN CG C 175.418 . 1 
126 11 ASN N N 119.357 . 1 
127 11 ASN ND2 N 112.248 . 1 
128 12 GLU H H 8.528 . 1 
129 12 GLU HA H 4.111 . 1 
130 12 GLU HB2 H 2.264 . 2 
131 12 GLU HB3 H 2.185 . 2 
132 12 GLU HG2 H 2.388 . 2 
133 12 GLU HG3 H 2.010 . 2 
134 12 GLU C C 179.650 . 1 
135 12 GLU CA C 59.252 . 1 
136 12 GLU CB C 30.026 . 1 
137 12 GLU CG C 36.091 . 1 
138 12 GLU N N 124.689 . 1 
139 13 LEU H H 8.669 . 1 
140 13 LEU HA H 3.948 . 1 
141 13 LEU HB2 H 1.939 . 2 
142 13 LEU HB3 H 1.199 . 2 
143 13 LEU HG H 1.772 . 1 
144 13 LEU HD1 H 0.778 . 2 
145 13 LEU HD2 H 0.749 . 2 
146 13 LEU C C 178.491 . 1 
147 13 LEU CA C 57.835 . 1 
148 13 LEU CB C 41.160 . 1 
149 13 LEU CG C 26.709 . 1 
150 13 LEU CD1 C 25.584 . 2 
151 13 LEU CD2 C 21.656 . 2 
152 13 LEU N N 119.467 . 1 
153 14 ALA H H 8.326 . 1 
154 14 ALA HA H 4.076 . 1 
155 14 ALA HB H 1.525 . 1 
156 14 ALA C C 180.903 . 1 
157 14 ALA CA C 55.100 . 1 
158 14 ALA CB C 17.838 . 1 
159 14 ALA N N 122.290 . 1 
160 15 ALA H H 7.794 . 1 
161 15 ALA HA H 4.176 . 1 
162 15 ALA HB H 1.545 . 1 
163 15 ALA C C 181.255 . 1 
164 15 ALA CA C 55.196 . 1 
165 15 ALA CB C 17.568 . 1 
166 15 ALA N N 121.829 . 1 
167 16 LYS H H 7.977 . 1 
168 16 LYS HA H 4.026 . 1 
169 16 LYS HB2 H 1.896 . 2 
170 16 LYS HB3 H 1.514 . 2 
171 16 LYS HG2 H 1.775 . 2 
172 16 LYS HG3 H 1.320 . 2 
173 16 LYS HD2 H 1.663 . 2 
174 16 LYS HD3 H 1.548 . 2 
175 16 LYS HE2 H 2.936 . 2 
176 16 LYS HE3 H 2.859 . 2 
177 16 LYS C C 179.086 . 1 
178 16 LYS CA C 59.878 . 1 
179 16 LYS CB C 32.727 . 1 
180 16 LYS CG C 26.123 . 1 
181 16 LYS CD C 29.898 . 1 
182 16 LYS CE C 42.030 . 1 
183 16 LYS N N 120.084 . 1 
184 17 ALA H H 8.527 . 1 
185 17 ALA HA H 4.026 . 1 
186 17 ALA HB H 1.573 . 1 
187 17 ALA C C 181.147 . 1 
188 17 ALA CA C 54.993 . 1 
189 17 ALA CB C 17.858 . 1 
190 17 ALA N N 123.164 . 1 
191 18 LYS H H 8.125 . 1 
192 18 LYS HA H 4.053 . 1 
193 18 LYS HB2 H 1.943 . 2 
194 18 LYS HB3 H 1.930 . 2 
195 18 LYS HG2 H 1.557 . 2 
196 18 LYS HG3 H 1.476 . 2 
197 18 LYS HD2 H 1.701 . 2 
198 18 LYS HD3 H 1.701 . 2 
199 18 LYS HE2 H 2.979 . 2 
200 18 LYS HE3 H 2.979 . 2 
201 18 LYS C C 177.994 . 1 
202 18 LYS CA C 58.961 . 1 
203 18 LYS CB C 32.400 . 1 
204 18 LYS CG C 25.038 . 1 
205 18 LYS CD C 29.364 . 1 
206 18 LYS CE C 42.185 . 1 
207 18 LYS N N 120.927 . 1 
208 19 ALA H H 7.659 . 1 
209 19 ALA HA H 4.355 . 1 
210 19 ALA HB H 1.544 . 1 
211 19 ALA C C 177.769 . 1 
212 19 ALA CA C 52.453 . 1 
213 19 ALA CB C 19.483 . 1 
214 19 ALA N N 118.300 . 1 
215 20 GLY H H 7.758 . 1 
216 20 GLY HA2 H 4.180 . 2 
217 20 GLY HA3 H 3.947 . 2 
218 20 GLY C C 175.031 . 1 
219 20 GLY CA C 45.907 . 1 
220 20 GLY N N 105.949 . 1 
221 21 VAL H H 7.678 . 1 
222 21 VAL HA H 4.608 . 1 
223 21 VAL HB H 2.424 . 1 
224 21 VAL HG1 H 0.858 . 2 
225 21 VAL HG2 H 0.859 . 2 
226 21 VAL C C 175.837 . 1 
227 21 VAL CA C 60.158 . 1 
228 21 VAL CB C 32.525 . 1 
229 21 VAL CG1 C 20.969 . 2 
230 21 VAL CG2 C 18.785 . 2 
231 21 VAL N N 109.739 . 1 
232 22 ILE H H 6.842 . 1 
233 22 ILE HA H 4.347 . 1 
234 22 ILE HB H 1.287 . 1 
235 22 ILE HG12 H 1.799 . 2 
236 22 ILE HG13 H 1.628 . 2 
237 22 ILE HG2 H 0.870 . 1 
238 22 ILE HD1 H 0.809 . 1 
239 22 ILE C C 174.145 . 1 
240 22 ILE CA C 61.285 . 1 
241 22 ILE CB C 40.142 . 1 
242 22 ILE CG1 C 30.502 . 1 
243 22 ILE CG2 C 15.723 . 1 
244 22 ILE CD1 C 13.758 . 1 
245 22 ILE N N 124.020 . 1 
246 23 THR H H 9.104 . 1 
247 23 THR HA H 4.597 . 1 
248 23 THR HB H 4.798 . 1 
249 23 THR HG2 H 1.323 . 1 
250 23 THR C C 175.820 . 1 
251 23 THR CA C 61.139 . 1 
252 23 THR CB C 71.396 . 1 
253 23 THR CG2 C 21.650 . 1 
254 23 THR N N 120.184 . 1 
255 24 GLU H H 9.011 . 1 
256 24 GLU HA H 3.965 . 1 
257 24 GLU HB2 H 2.100 . 2 
258 24 GLU HB3 H 2.069 . 2 
259 24 GLU HG2 H 2.421 . 2 
260 24 GLU HG3 H 2.402 . 2 
261 24 GLU C C 180.012 . 1 
262 24 GLU CA C 60.049 . 1 
263 24 GLU CB C 29.095 . 1 
264 24 GLU CG C 36.489 . 1 
265 24 GLU N N 120.289 . 1 
266 25 GLU H H 8.917 . 1 
267 25 GLU HA H 4.116 . 1 
268 25 GLU HB2 H 2.040 . 2 
269 25 GLU HB3 H 1.973 . 2 
270 25 GLU HG2 H 2.414 . 2 
271 25 GLU HG3 H 2.318 . 2 
272 25 GLU C C 180.164 . 1 
273 25 GLU CA C 60.042 . 1 
274 25 GLU CB C 29.131 . 1 
275 25 GLU CG C 36.837 . 1 
276 25 GLU N N 120.676 . 1 
277 26 GLU H H 7.837 . 1 
278 26 GLU HA H 4.074 . 1 
279 26 GLU HB2 H 2.460 . 2 
280 26 GLU HB3 H 1.745 . 2 
281 26 GLU HG2 H 2.354 . 2 
282 26 GLU HG3 H 2.073 . 2 
283 26 GLU C C 179.093 . 1 
284 26 GLU CA C 58.684 . 1 
285 26 GLU CB C 30.606 . 1 
286 26 GLU CG C 37.538 . 1 
287 26 GLU N N 121.997 . 1 
288 27 LYS H H 8.659 . 1 
289 27 LYS HA H 3.964 . 1 
290 27 LYS HB2 H 1.951 . 2 
291 27 LYS HB3 H 1.903 . 2 
292 27 LYS HG2 H 1.664 . 2 
293 27 LYS HG3 H 1.397 . 2 
294 27 LYS HD2 H 1.664 . 2 
295 27 LYS HD3 H 1.664 . 2 
296 27 LYS HE2 H 2.876 . 2 
297 27 LYS HE3 H 2.800 . 2 
298 27 LYS C C 179.776 . 1 
299 27 LYS CA C 60.129 . 1 
300 27 LYS CB C 32.537 . 1 
301 27 LYS CG C 26.074 . 1 
302 27 LYS CD C 29.901 . 1 
303 27 LYS CE C 42.002 . 1 
304 27 LYS N N 121.367 . 1 
305 28 ALA H H 7.648 . 1 
306 28 ALA HA H 4.216 . 1 
307 28 ALA HB H 1.534 . 1 
308 28 ALA C C 180.525 . 1 
309 28 ALA CA C 55.014 . 1 
310 28 ALA CB C 17.610 . 1 
311 28 ALA N N 122.685 . 1 
312 29 GLU H H 7.915 . 1 
313 29 GLU HA H 3.971 . 1 
314 29 GLU HB2 H 2.258 . 2 
315 29 GLU HB3 H 2.047 . 2 
316 29 GLU HG2 H 2.385 . 2 
317 29 GLU HG3 H 2.041 . 2 
318 29 GLU C C 178.193 . 1 
319 29 GLU CA C 59.269 . 1 
320 29 GLU CB C 29.467 . 1 
321 29 GLU CG C 35.082 . 1 
322 29 GLU N N 122.691 . 1 
323 30 GLN H H 8.891 . 1 
324 30 GLN HA H 3.805 . 1 
325 30 GLN HB2 H 2.398 . 2 
326 30 GLN HB3 H 2.092 . 2 
327 30 GLN HG2 H 2.358 . 2 
328 30 GLN HG3 H 2.185 . 2 
329 30 GLN HE21 H 7.659 . 1 
330 30 GLN HE22 H 6.157 . 1 
331 30 GLN C C 177.828 . 1 
332 30 GLN CA C 59.703 . 1 
333 30 GLN CB C 29.404 . 1 
334 30 GLN CG C 33.681 . 1 
335 30 GLN CD C 178.653 . 1 
336 30 GLN N N 119.325 . 1 
337 30 GLN NE2 N 108.422 . 1 
338 31 GLN H H 7.874 . 1 
339 31 GLN HA H 4.085 . 1 
340 31 GLN HB2 H 2.216 . 2 
341 31 GLN HB3 H 2.192 . 2 
342 31 GLN HG2 H 2.511 . 2 
343 31 GLN HG3 H 2.484 . 2 
344 31 GLN HE21 H 7.489 . 1 
345 31 GLN HE22 H 6.891 . 1 
346 31 GLN C C 178.371 . 1 
347 31 GLN CA C 58.842 . 1 
348 31 GLN CB C 28.283 . 1 
349 31 GLN CG C 33.406 . 1 
350 31 GLN CD C 180.088 . 1 
351 31 GLN N N 118.010 . 1 
352 31 GLN NE2 N 111.900 . 1 
353 32 LYS H H 7.739 . 1 
354 32 LYS HA H 4.096 . 1 
355 32 LYS HB2 H 2.028 . 2 
356 32 LYS HB3 H 1.997 . 2 
357 32 LYS HG2 H 1.608 . 2 
358 32 LYS HG3 H 1.440 . 2 
359 32 LYS HD2 H 1.694 . 2 
360 32 LYS HD3 H 1.694 . 2 
361 32 LYS HE2 H 2.979 . 2 
362 32 LYS HE3 H 2.979 . 2 
363 32 LYS C C 179.952 . 1 
364 32 LYS CA C 59.708 . 1 
365 32 LYS CB C 32.403 . 1 
366 32 LYS CG C 25.051 . 1 
367 32 LYS CD C 29.333 . 1 
368 32 LYS CE C 42.185 . 1 
369 32 LYS N N 120.842 . 1 
370 33 LEU H H 8.617 . 1 
371 33 LEU HA H 4.153 . 1 
372 33 LEU HB2 H 1.918 . 2 
373 33 LEU HB3 H 1.353 . 2 
374 33 LEU HG H 1.904 . 1 
375 33 LEU HD1 H 0.922 . 2 
376 33 LEU HD2 H 0.964 . 2 
377 33 LEU C C 179.446 . 1 
378 33 LEU CA C 57.774 . 1 
379 33 LEU CB C 42.585 . 1 
380 33 LEU CG C 27.026 . 1 
381 33 LEU CD1 C 26.394 . 2 
382 33 LEU CD2 C 22.690 . 2 
383 33 LEU N N 120.088 . 1 
384 34 ARG H H 8.413 . 1 
385 34 ARG HA H 4.009 . 1 
386 34 ARG HB2 H 1.961 . 2 
387 34 ARG HB3 H 1.939 . 2 
388 34 ARG HG2 H 1.826 . 2 
389 34 ARG HG3 H 1.607 . 2 
390 34 ARG HD2 H 3.202 . 2 
391 34 ARG HD3 H 3.147 . 2 
392 34 ARG C C 178.614 . 1 
393 34 ARG CA C 59.839 . 1 
394 34 ARG CB C 29.772 . 1 
395 34 ARG CG C 27.894 . 1 
396 34 ARG CD C 43.454 . 1 
397 34 ARG N N 119.206 . 1 
398 35 GLN H H 7.850 . 1 
399 35 GLN HA H 4.085 . 1 
400 35 GLN HB2 H 2.279 . 2 
401 35 GLN HB3 H 2.190 . 2 
402 35 GLN HG2 H 2.574 . 2 
403 35 GLN HG3 H 2.488 . 2 
404 35 GLN HE21 H 7.492 . 1 
405 35 GLN HE22 H 6.897 . 1 
406 35 GLN C C 178.621 . 1 
407 35 GLN CA C 58.771 . 1 
408 35 GLN CB C 28.331 . 1 
409 35 GLN CG C 34.090 . 1 
410 35 GLN CD C 180.198 . 1 
411 35 GLN N N 117.434 . 1 
412 35 GLN NE2 N 111.993 . 1 
413 36 GLU H H 7.939 . 1 
414 36 GLU HA H 4.015 . 1 
415 36 GLU HB2 H 2.172 . 2 
416 36 GLU HB3 H 2.100 . 2 
417 36 GLU HG2 H 2.449 . 2 
418 36 GLU HG3 H 2.186 . 2 
419 36 GLU C C 178.975 . 1 
420 36 GLU CA C 59.271 . 1 
421 36 GLU CB C 29.750 . 1 
422 36 GLU CG C 36.473 . 1 
423 36 GLU N N 119.554 . 1 
424 37 TYR H H 8.578 . 1 
425 37 TYR HA H 4.164 . 1 
426 37 TYR HB2 H 3.252 . 2 
427 37 TYR HB3 H 3.027 . 2 
428 37 TYR HD1 H 7.026 . 3 
429 37 TYR HD2 H 7.026 . 3 
430 37 TYR HE1 H 6.763 . 3 
431 37 TYR HE2 H 6.763 . 3 
432 37 TYR C C 177.550 . 1 
433 37 TYR CA C 60.590 . 1 
434 37 TYR CB C 38.709 . 1 
435 37 TYR CD1 C 132.917 . 3 
436 37 TYR CD2 C 132.917 . 3 
437 37 TYR CE1 C 118.294 . 3 
438 37 TYR CE2 C 118.294 . 3 
439 37 TYR N N 120.782 . 1 
440 38 LEU H H 8.229 . 1 
441 38 LEU HA H 4.072 . 1 
442 38 LEU HB2 H 1.868 . 2 
443 38 LEU HB3 H 1.585 . 2 
444 38 LEU HG H 1.868 . 1 
445 38 LEU HD1 H 0.922 . 2 
446 38 LEU HD2 H 0.888 . 2 
447 38 LEU C C 178.983 . 1 
448 38 LEU CA C 57.053 . 1 
449 38 LEU CB C 42.020 . 1 
450 38 LEU CG C 27.095 . 1 
451 38 LEU CD1 C 25.277 . 2 
452 38 LEU CD2 C 22.928 . 2 
453 38 LEU N N 119.275 . 1 
454 39 LYS H H 7.790 . 1 
455 39 LYS HA H 4.152 . 1 
456 39 LYS HB2 H 1.886 . 2 
457 39 LYS HB3 H 1.886 . 2 
458 39 LYS HG2 H 1.574 . 2 
459 39 LYS HG3 H 1.454 . 2 
460 39 LYS HD2 H 1.689 . 2 
461 39 LYS HD3 H 1.689 . 2 
462 39 LYS HE2 H 2.975 . 2 
463 39 LYS HE3 H 2.984 . 2 
464 39 LYS C C 178.123 . 1 
465 39 LYS CA C 58.197 . 1 
466 39 LYS CB C 32.466 . 1 
467 39 LYS CG C 25.057 . 1 
468 39 LYS CD C 29.213 . 1 
469 39 LYS CE C 42.174 . 1 
470 39 LYS N N 118.917 . 1 
471 40 GLY H H 7.885 . 1 
472 40 GLY HA2 H 3.970 . 2 
473 40 GLY HA3 H 3.768 . 2 
474 40 GLY C C 174.349 . 1 
475 40 GLY CA C 45.758 . 1 
476 40 GLY N N 106.796 . 1 
477 41 PHE H H 7.859 . 1 
478 41 PHE HA H 4.455 . 1 
479 41 PHE HB2 H 3.047 . 2 
480 41 PHE HB3 H 2.891 . 2 
481 41 PHE HD1 H 7.169 . 3 
482 41 PHE HD2 H 7.169 . 3 
483 41 PHE HE1 H 7.186 . 3 
484 41 PHE HE2 H 7.186 . 3 
485 41 PHE HZ H 7.238 . 1 
486 41 PHE C C 176.028 . 1 
487 41 PHE CA C 58.735 . 1 
488 41 PHE CB C 39.408 . 1 
489 41 PHE CD1 C 131.872 . 3 
490 41 PHE CD2 C 131.872 . 3 
491 41 PHE CE1 C 131.422 . 3 
492 41 PHE CE2 C 131.422 . 3 
493 41 PHE CZ C 129.740 . 1 
494 41 PHE N N 120.317 . 1 
495 42 ARG H H 8.044 . 1 
496 42 ARG HA H 4.269 . 1 
497 42 ARG HB2 H 1.850 . 2 
498 42 ARG HB3 H 1.763 . 2 
499 42 ARG HG2 H 1.618 . 2 
500 42 ARG HG3 H 1.589 . 2 
501 42 ARG HD2 H 3.171 . 2 
502 42 ARG HD3 H 3.171 . 2 
503 42 ARG C C 176.487 . 1 
504 42 ARG CA C 56.505 . 1 
505 42 ARG CB C 30.801 . 1 
506 42 ARG CG C 27.282 . 1 
507 42 ARG CD C 43.437 . 1 
508 42 ARG N N 121.581 . 1 
509 43 SER H H 8.218 . 1 
510 43 SER HA H 4.389 . 1 
511 43 SER HB2 H 3.926 . 2 
512 43 SER HB3 H 3.870 . 2 
513 43 SER C C 174.872 . 1 
514 43 SER CA C 58.809 . 1 
515 43 SER CB C 63.615 . 1 
516 43 SER N N 116.338 . 1 
517 44 SER H H 8.247 . 1 
518 44 SER HA H 4.441 . 1 
519 44 SER HB2 H 3.922 . 2 
520 44 SER HB3 H 3.868 . 2 
521 44 SER C C 174.653 . 1 
522 44 SER CA C 58.697 . 1 
523 44 SER CB C 63.743 . 1 
524 44 SER N N 117.375 . 1 
525 45 MET H H 8.194 . 1 
526 45 MET HA H 4.417 . 1 
527 45 MET HB2 H 2.055 . 2 
528 45 MET HB3 H 1.975 . 2 
529 45 MET HG2 H 2.542 . 2 
530 45 MET HG3 H 2.473 . 2 
531 45 MET C C 176.033 . 1 
532 45 MET CA C 55.795 . 1 
533 45 MET CB C 32.840 . 1 
534 45 MET CG C 32.014 . 1 
535 45 MET N N 122.021 . 1 
536 46 LYS H H 8.220 . 1 
537 46 LYS HA H 4.276 . 1 
538 46 LYS HB2 H 1.801 . 2 
539 46 LYS HB3 H 1.730 . 2 
540 46 LYS HG2 H 1.428 . 2 
541 46 LYS HG3 H 1.358 . 2 
542 46 LYS HD2 H 1.659 . 2 
543 46 LYS HD3 H 1.659 . 2 
544 46 LYS HE2 H 2.975 . 2 
545 46 LYS HE3 H 2.975 . 2 
546 46 LYS C C 176.299 . 1 
547 46 LYS CA C 56.399 . 1 
548 46 LYS CB C 32.834 . 1 
549 46 LYS CG C 24.800 . 1 
550 46 LYS CD C 29.089 . 1 
551 46 LYS CE C 42.169 . 1 
552 46 LYS N N 122.277 . 1 
553 47 LEU H H 8.210 . 1 
554 47 LEU HA H 4.299 . 1 
555 47 LEU HB2 H 1.573 . 2 
556 47 LEU HB3 H 1.483 . 2 
557 47 LEU HG H 1.561 . 1 
558 47 LEU HD1 H 0.881 . 2 
559 47 LEU HD2 H 0.821 . 2 
560 47 LEU C C 177.189 . 1 
561 47 LEU CA C 55.134 . 1 
562 47 LEU CB C 42.301 . 1 
563 47 LEU CG C 27.118 . 1 
564 47 LEU CD1 C 24.964 . 2 
565 47 LEU CD2 C 23.522 . 2 
566 47 LEU N N 123.549 . 1 
567 48 GLU H H 8.366 . 1 
568 48 GLU HA H 4.211 . 1 
569 48 GLU HB2 H 1.899 . 2 
570 48 GLU HB3 H 1.840 . 2 
571 48 GLU HG2 H 2.186 . 2 
572 48 GLU HG3 H 2.125 . 2 
573 48 GLU C C 176.152 . 1 
574 48 GLU CA C 56.461 . 1 
575 48 GLU CB C 30.428 . 1 
576 48 GLU CG C 36.149 . 1 
577 48 GLU N N 121.590 . 1 
cwd: /data/PSVS/PSVS-v1.4-dev/results/SR384_R3_em_bcr3
command to execute is:
/farm/software/asdp/asdp-1.0-release/bin//../bin/noesyassign -c /data/PSVS/PSVS-v1.4-dev/results/SR384_R3_em_bcr3/rpf_calc/input/ctrl_file -o rpf_calc -q SR384_R3_em_bcr3.pdb.iupac  2>&1|

 ASDP Version 1.0 Copyright(C) 2010
     Center for Advanced Biotechnology and Medicine (CABM)
     Rutgers University

 Reading Control_File ...                          Doing SimpleMatch for n.peaks ...                                     Doing SimpleMatch for c_aro.peaks ...                                         Doing SimpleMatch for c_ali.peaks ...                                         Reading ComparePdbFile: SR384_R3_em_bcr3.pdb.iupac                                                    Reading ComparePdbFile: SR384_R3_em_bcr3.pdb.iupac                                                    Reading ComparePdbFile: SR384_R3_em_bcr3.pdb.iupac                                                    Reading ComparePdbFile: SR384_R3_em_bcr3.pdb.iupac                                                    Reading ComparePdbFile: SR384_R3_em_bcr3.pdb.iupac                                                    Reading ComparePdbFile: SR384_R3_em_bcr3.pdb.iupac                                                    Reading ComparePdbFile: SR384_R3_em_bcr3.pdb.iupac                                                    Reading ComparePdbFile: SR384_R3_em_bcr3.pdb.iupac                                                    Reading ComparePdbFile: SR384_R3_em_bcr3.pdb.iupac                                                    Reading ComparePdbFile: SR384_R3_em_bcr3.pdb.iupac                                                    Reading ComparePdbFile: SR384_R3_em_bcr3.pdb.iupac                                                    Reading ComparePdbFile: SR384_R3_em_bcr3.pdb.iupac                                                    Reading ComparePdbFile: SR384_R3_em_bcr3.pdb.iupac                                                    Reading ComparePdbFile: SR384_R3_em_bcr3.pdb.iupac                                                    Reading ComparePdbFile: SR384_R3_em_bcr3.pdb.iupac                                                    Reading ComparePdbFile: SR384_R3_em_bcr3.pdb.iupac                                                    Reading ComparePdbFile: SR384_R3_em_bcr3.pdb.iupac                                                    Reading ComparePdbFile: SR384_R3_em_bcr3.pdb.iupac                                                    Reading ComparePdbFile: SR384_R3_em_bcr3.pdb.iupac                                                    Reading ComparePdbFile: SR384_R3_em_bcr3.pdb.iupac                                                    quality-estimation for n.peaks ...                                      quality-estimation for c_aro.peaks ...                                          Doing Recall analysis for c_aro.peaks ...                                           Doing Precision analysis for c_aro.peaks ...                                              Doing Recall analysis for c_aro.peaks ...                                           Doing Precision analysis for c_aro.peaks ...                                             prtSimleMatchPeakAtom for c_aro.peaks ...                                            quality-estimation for c_ali.peaks ...                                          Doing Recall analysis for c_ali.peaks ...                                           Doing Precision analysis for c_ali.peaks ...                                              Doing Recall analysis for c_ali.peaks ...                                           Doing Precision analysis for c_ali.peaks ...                                             prtSimleMatchPeakAtom for c_ali.peaks ...