*HEADER NEUROPEPTIDE 09-DEC-10 SMS21001 *TITLE NMR SOLUTION OF A TRIDIMENSIONAL PEPTIDIC STRUCTURE IN BILAYER LIPIDS: *TITLE 2 EXAMPLE WITH NEUROTENSIN IN SMALL UNILAMELLAR VESICULE ENVIRONMENT *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: NEUROTENSIN; *COMPND 3 CHAIN: A; *COMPND 4 SYNONYM: NT; *COMPND 5 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: HOMO SAPIENS; *SOURCE 4 ORGANISM_COMMON: HUMAN; *SOURCE 5 ORGANISM_TAXID: 9606; *SOURCE 6 OTHER_DETAILS: CHEMICAL SYNTHESIZED *KEYWDS PEPTIDE NEUROTENSIN, NEUROPEPTIDE *EXPDTA SOLUTION NMR *NUMMDL 24 *AUTHOR J.MONTI, G.DA COSTA, A.BONDON !BIOSYM restraint 1 #remote_prochiral_center #chiral 1:PGLU_1:CA S 1:LEU_2:CA S 1:TYR_3:CA S 1:GLU-_4:CA S 1:ASN_5:CA S 1:LYS+_6:CA S 1:PRO_7:CA S 1:ARG+_8:CA S 1:ARG+_9:CA S 1:PRO_10:CA S 1:TYR_11:CA S 1:ILE_12:CA S 1:ILE_12:CB S 1:LEUC_13:CA S #distance !1:PGLU_1:CA 1:TYR_3:CA 4.700 7.200 1.000 1.000 1000.000 !1:LEU_2:CA 1:GLU-_4:CA 4.700 7.200 1.000 1.000 1000.000 !1:TYR_3:CA 1:ASN_5:CA 4.700 7.200 1.000 1.000 1000.000 !1:GLU-_4:CA 1:LYS+_6:CA 4.700 7.200 1.000 1.000 1000.000 !1:ASN_5:CA 1:PRO_7:CA 4.700 7.200 1.000 1.000 1000.000 !1:LYS+_6:CA 1:ARG+_8:CA 4.700 7.200 1.000 1.000 1000.000 !1:PRO_7:CA 1:ARG+_9:CA 4.700 7.200 1.000 1.000 1000.000 !1:ARG+_8:CA 1:PRO_10:CA 4.700 7.200 1.000 1.000 1000.000 !1:ARG+_9:CA 1:TYR_11:CA 4.700 7.200 1.000 1.000 1000.000 !1:PRO_10:CA 1:ILE_12:CA 4.700 7.200 1.000 1.000 1000.000 !1:TYR_11:CA 1:LEUC_13:CA 4.700 7.200 1.000 1.000 1000.000 #NOE_distance 1:PGLU_1:HA 1:PGLU_1:HB* -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:PGLU_1:HB* 1:PGLU_1:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:PGLU_1:HB* 1:PGLU_1:HG* -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:PGLU_1:HG* 1:PGLU_1:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:LEU_2:HA 1:LEU_2:HB* -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:LEU_2:HA 1:LEU_2:HD* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:LEU_2:HA 1:LEU_2:HG -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:LEU_2:HA 1:LEU_2:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:LEU_2:HB* 1:LEU_2:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:LEU_2:HD* 1:LEU_2:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:LEU_2:HG 1:LEU_2:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:TYR_3:HA 1:TYR_3:HB* -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:TYR_3:HA 1:TYR_3:HD* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:TYR_3:HA 1:TYR_3:HE* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:TYR_3:HA 1:TYR_3:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:TYR_3:HB* 1:TYR_3:HD* -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:TYR_3:HB* 1:TYR_3:HE* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:TYR_3:HB* 1:TYR_3:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:TYR_3:HD* 1:TYR_3:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:GLU-_4:HA 1:GLU-_4:HB* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:GLU-_4:HA 1:GLU-_4:HN -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:GLU-_4:HB* 1:GLU-_4:HG* -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:GLU-_4:HB* 1:GLU-_4:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:GLU-_4:HG* 1:GLU-_4:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ASN_5:HA 1:ASN_5:HB* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ASN_5:HA 1:ASN_5:HN -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:ASN_5:HB* 1:ASN_5:HD2* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ASN_5:HB* 1:ASN_5:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ASN_5:HD2* 1:ASN_5:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:LYS+_6:HA 1:LYS+_6:HB* -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:LYS+_6:HA 1:LYS+_6:HG* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:LYS+_6:HA 1:LYS+_6:HN -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:LYS+_6:HB* 1:LYS+_6:HG* -1.000 5.300 5.300 30.00 30.00 1000.000 0.00 1:LYS+_6:HB* 1:LYS+_6:HE* -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:LYS+_6:HB* 1:LYS+_6:HN -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:LYS+_6:HG* 1:LYS+_6:HD* -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:LYS+_6:HG* 1:LYS+_6:HE* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:LYS+_6:HG* 1:LYS+_6:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:PRO_7:HA 1:PRO_7:HB* -1.000 3.300 3.300 30.00 30.00 1000.000 0.00 1:PRO_7:HB* 1:PRO_7:HD* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:PRO_7:HG* 1:PRO_7:HD* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ARG+_8:HA 1:ARG+_8:HB* -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:ARG+_8:HA 1:ARG+_8:HG* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ARG+_8:HA 1:ARG+_8:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ARG+_8:HB* 1:ARG+_8:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ARG+_8:HG* 1:ARG+_8:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ARG+_8:HD* 1:ARG+_8:HE -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ARG+_9:HA 1:ARG+_9:HB* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ARG+_9:HA 1:ARG+_9:HG* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ARG+_9:HA 1:ARG+_9:HD* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ARG+_9:HA 1:ARG+_8:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ARG+_9:HB* 1:ARG+_9:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ARG+_9:HG* 1:ARG+_9:HE -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ARG+_9:HG* 1:ARG+_9:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ARG+_9:HD* 1:ARG+_9:HE -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:PRO_10:HA 1:PRO_10:HB* -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:PRO_10:HB* 1:PRO_10:HD* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:PRO_10:HG* 1:PRO_10:HD* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:TYR_11:HA 1:TYR_11:HB* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:TYR_11:HA 1:TYR_11:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:TYR_11:HB* 1:TYR_11:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:TYR_11:HD* 1:TYR_11:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ILE_12:HA 1:ILE_12:HB -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:ILE_12:HA 1:ILE_12:HG1* -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:ILE_12:HA 1:ILE_12:HD1* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ILE_12:HA 1:ILE_12:HN -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:ILE_12:HB 1:ILE_12:HG1* -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:ILE_12:HB 1:ILE_12:HG2* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ILE_12:HB 1:ILE_12:HD1* -1.000 7.000 7.000 30.00 30.00 1000.000 0.00 1:ILE_12:HB 1:ILE_12:HN -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:ILE_12:HG1* 1:ILE_12:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ILE_12:HD1* 1:ILE_12:HG2* -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:LEUC_13:HA 1:LEUC_13:HB* -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:LEUC_13:HA 1:LEUC_13:HD* -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:LEUC_13:HA 1:LEUC_13:HN -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:LEUC_13:HB* 1:LEUC_13:HD* -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:LEUC_13:HB* 1:LEUC_13:HN -1.000 3.300 3.300 30.00 30.00 1000.000 0.00 1:LEUC_13:HG 1:LEUC_13:HD* -1.000 3.300 3.300 30.00 30.00 1000.000 0.00 1:LEUC_13:HG 1:LEUC_13:HN -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:LEUC_13:HD* 1:LEUC_13:HN -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:PGLU_1:HA 1:LEU_2:HN -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:PGLU_1:HB* 1:LEU_2:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:PGLU_1:HB* 1:TYR_3:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:LEU_2:HA 1:TYR_3:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:LEU_2:HB* 1:TYR_3:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:LEU_2:HD* 1:TYR_3:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:LEU_2:HG 1:TYR_3:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:LEU_2:HN 1:TYR_3:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:TYR_3:HA 1:GLU-_4:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:TYR_3:HB* 1:GLU-_4:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:TYR_3:HD* 1:GLU-_4:HG* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:TYR_3:HD* 1:GLU-_4:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:TYR_3:HE* 1:GLU-_4:HG* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:TYR_3:HN 1:GLU-_4:HN -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:GLU-_4:HA 1:TYR_3:HD* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:GLU-_4:HA 1:TYR_3:HE* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:GLU-_4:HA 1:ASN_5:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:GLU-_4:HB* 1:ASN_5:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:GLU-_4:HG* 1:ASN_5:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:GLU-_4:HN 1:ASN_5:HN -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:ASN_5:HA 1:LYS+_6:HG* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ASN_5:HA 1:LYS+_6:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ASN_5:HB* 1:LYS+_6:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ASN_5:HN 1:LYS+_6:HN -1.000 5.000 5.000 30.00 30.00 1000.000 0.00 1:LYS+_6:HA 1:PRO_7:HB* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:LYS+_6:HA 1:ASN_5:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:PRO_7:HA 1:ARG+_8:HB* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:PRO_7:HA 1:TYR_11:HD* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:PRO_7:HA 1:TYR_11:HE* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:PRO_7:HB* 1:TYR_11:HD* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:PRO_7:HB* 1:TYR_11:HE* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ARG+_9:HG* 1:TYR_11:HD* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ARG+_9:HG* 1:TYR_11:HE* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ARG+_9:HD* 1:TYR_11:HD* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ARG+_9:HD* 1:TYR_11:HE* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:PRO_10:HA 1:TYR_11:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:TYR_11:HD* 1:ILE_12:HG2* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:TYR_11:HE* 1:ILE_12:HG2* -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ILE_12:HA 1:LEUC_13:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 1:ILE_12:HB* 1:LEUC_13:HN -1.000 6.000 6.000 30.00 30.00 1000.000 0.00 #NMR_dihedral 1:PGLU_1:CA 1:PGLU_1:C 1:LEU_2:N 1:LEU_2:CA 180.000 180.000 100.00 100.00 1000.000 1:LEU_2:CA 1:LEU_2:C 1:TYR_3:N 1:TYR_3:CA 180.000 180.000 100.00 100.00 1000.000 1:TYR_3:CA 1:TYR_3:C 1:GLU-_4:N 1:GLU-_4:CA 180.000 180.000 100.00 100.00 1000.000 1:GLU-_4:CA 1:GLU-_4:C 1:ASN_5:N 1:ASN_5:CA 180.000 180.000 100.00 100.00 1000.000 1:ASN_5:CA 1:ASN_5:C 1:LYS+_6:N 1:LYS+_6:CA 180.000 180.000 100.00 100.00 1000.000 1:LYS+_6:CA 1:LYS+_6:C 1:PRO_7:N 1:PRO_7:CA 180.000 180.000 100.00 100.00 1000.000 1:PRO_7:CA 1:PRO_7:C 1:ARG+_8:N 1:ARG+_8:CA 180.000 180.000 100.00 100.00 1000.000 1:ARG+_8:CA 1:ARG+_8:C 1:ARG+_9:N 1:ARG+_9:CA 180.000 180.000 100.00 100.00 1000.000 1:ARG+_9:CA 1:ARG+_9:C 1:PRO_10:N 1:PRO_10:CA 180.000 180.000 100.00 100.00 1000.000 1:PRO_10:CA 1:PRO_10:C 1:TYR_11:N 1:TYR_11:CA 180.000 180.000 100.00 100.00 1000.000 1:TYR_11:CA 1:TYR_11:C 1:ILE_12:N 1:ILE_12:CA 180.000 180.000 100.00 100.00 1000.000 1:ILE_12:CA 1:ILE_12:C 1:LEUC_13:N 1:LEUC_13:CA 180.000 180.000 100.00 100.00 1000.000 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 PCA 1 HN PCA 1 4.190 -18.652 -3.642 2 HA PCA 1 HA PCA 1 4.211 -20.943 -2.457 3 HB2 PCA 1 HB2 PCA 1 5.623 -20.548 -0.701 4 HB3 PCA 1 HB1 PCA 1 4.189 -20.280 0.301 5 HG2 PCA 1 HG2 PCA 1 4.426 -17.864 0.126 6 HG3 PCA 1 HG1 PCA 1 6.142 -18.297 -0.138 7 H LEU 2 HN LEU 2 2.119 -18.310 -1.149 8 HA LEU 2 HA LEU 2 -0.179 -20.264 -0.722 9 HB2 LEU 2 HB2 LEU 2 0.030 -17.248 -0.231 10 HB3 LEU 2 HB1 LEU 2 -1.440 -18.150 0.008 11 HG LEU 2 HG LEU 2 1.146 -18.865 1.521 12 HD11 LEU 2 1HD2 LEU 2 0.223 -17.557 3.444 13 HD12 LEU 2 2HD2 LEU 2 0.499 -16.498 2.049 14 HD13 LEU 2 3HD2 LEU 2 -1.155 -17.017 2.454 15 HD21 LEU 2 2HD1 LEU 2 -1.821 -19.530 2.144 16 HD22 LEU 2 3HD1 LEU 2 -0.625 -20.686 1.509 17 HD23 LEU 2 1HD1 LEU 2 -0.412 -19.997 3.126 18 H TYR 3 HN TYR 3 -0.442 -20.935 -2.850 19 HA TYR 3 HA TYR 3 -1.229 -19.054 -5.020 20 HB2 TYR 3 HB1 TYR 3 0.108 -21.151 -5.355 21 HB3 TYR 3 HB2 TYR 3 -1.270 -22.130 -4.931 22 HD1 TYR 3 HD2 TYR 3 0.185 -19.890 -7.540 23 HD2 TYR 3 HD1 TYR 3 -3.158 -22.399 -6.535 24 HE1 TYR 3 HE2 TYR 3 -0.569 -19.852 -9.891 25 HE2 TYR 3 HE1 TYR 3 -3.905 -22.341 -8.870 26 HH TYR 3 HH TYR 3 -3.515 -21.550 -10.908 27 H GLU 4 HN GLU 4 -3.230 -21.631 -3.426 28 HA GLU 4 HA GLU 4 -5.756 -20.332 -4.481 29 HB2 GLU 4 HB1 GLU 4 -5.330 -22.865 -2.790 30 HB3 GLU 4 HB2 GLU 4 -6.912 -22.209 -3.165 31 HG2 GLU 4 HG2 GLU 4 -6.540 -22.504 -5.633 32 HG3 GLU 4 HG1 GLU 4 -4.929 -23.155 -5.325 33 H ASN 5 HN ASN 5 -6.664 -18.732 -3.407 34 HA ASN 5 HA ASN 5 -6.183 -18.238 -0.458 35 HB2 ASN 5 HB2 ASN 5 -7.662 -16.577 -2.585 36 HB3 ASN 5 HB1 ASN 5 -7.590 -16.123 -0.902 37 HD21 ASN 5 1HD2 ASN 5 -5.539 -15.411 -0.023 38 HD22 ASN 5 2HD2 ASN 5 -4.215 -14.920 -1.209 39 H LYS 6 HN LYS 6 -7.460 -19.052 1.032 40 HA LYS 6 HA LYS 6 -10.229 -20.144 0.427 41 HB2 LYS 6 HB1 LYS 6 -8.481 -20.324 2.958 42 HB3 LYS 6 HB2 LYS 6 -10.114 -20.910 2.846 43 HG2 LYS 6 HG2 LYS 6 -8.946 -22.860 2.542 44 HG3 LYS 6 HG1 LYS 6 -9.393 -22.461 0.894 45 HD2 LYS 6 HD1 LYS 6 -7.065 -21.522 0.502 46 HD3 LYS 6 HD2 LYS 6 -6.606 -21.870 2.151 47 HE2 LYS 6 HE2 LYS 6 -7.514 -24.039 0.101 48 HE3 LYS 6 HE1 LYS 6 -5.848 -23.511 0.260 49 HZ1 LYS 6 HZ1 LYS 6 -7.435 -24.724 2.528 50 HZ2 LYS 6 HZ2 LYS 6 -5.881 -24.223 2.651 51 HZ3 LYS 6 HZ3 LYS 6 -6.255 -25.500 1.687 52 HA PRO 7 HA PRO 7 -11.734 -16.033 2.003 53 HB2 PRO 7 HB1 PRO 7 -14.491 -17.309 1.821 54 HB3 PRO 7 HB2 PRO 7 -13.940 -15.735 1.224 55 HG2 PRO 7 HG1 PRO 7 -14.233 -17.793 -0.524 56 HG3 PRO 7 HG2 PRO 7 -12.794 -16.755 -0.661 57 HD2 PRO 7 HD2 PRO 7 -12.982 -19.515 0.680 58 HD3 PRO 7 HD1 PRO 7 -11.772 -18.903 -0.493 59 H ARG 8 HN ARG 8 -11.229 -15.730 4.074 60 HA ARG 8 HA ARG 8 -12.406 -17.331 6.332 61 HB2 ARG 8 HB1 ARG 8 -9.949 -16.676 6.121 62 HB3 ARG 8 HB2 ARG 8 -10.400 -15.013 6.404 63 HG2 ARG 8 HG1 ARG 8 -9.666 -15.676 8.523 64 HG3 ARG 8 HG2 ARG 8 -11.396 -15.799 8.697 65 HD2 ARG 8 HD2 ARG 8 -10.629 -17.786 9.749 66 HD3 ARG 8 HD1 ARG 8 -11.162 -18.358 8.200 67 HE ARG 8 HE ARG 8 -8.856 -18.759 7.476 68 HH11 ARG 8 2HH1 ARG 8 -8.867 -17.347 10.661 69 HH12 ARG 8 1HH1 ARG 8 -7.134 -17.851 10.961 70 HH21 ARG 8 1HH2 ARG 8 -6.898 -19.307 7.857 71 HH22 ARG 8 2HH2 ARG 8 -6.092 -18.896 9.434 72 H ARG 9 HN ARG 9 -12.508 -13.793 5.594 73 HA ARG 9 HA ARG 9 -14.704 -13.382 7.620 74 HB2 ARG 9 HB2 ARG 9 -14.565 -11.029 7.190 75 HB3 ARG 9 HB1 ARG 9 -12.964 -11.665 7.438 76 HG2 ARG 9 HG1 ARG 9 -12.662 -11.591 4.814 77 HG3 ARG 9 HG2 ARG 9 -14.234 -10.828 4.764 78 HD2 ARG 9 HD2 ARG 9 -12.736 -9.042 4.582 79 HD3 ARG 9 HD1 ARG 9 -13.358 -8.915 6.233 80 HE ARG 9 HE ARG 9 -10.969 -10.470 6.511 81 HH11 ARG 9 1HH1 ARG 9 -11.639 -7.293 5.240 82 HH12 ARG 9 2HH1 ARG 9 -9.952 -6.707 5.632 83 HH21 ARG 9 1HH2 ARG 9 -9.066 -9.755 6.948 84 HH22 ARG 9 2HH2 ARG 9 -8.588 -8.046 6.555 85 HA PRO 10 HA PRO 10 -18.008 -14.086 4.591 86 HB2 PRO 10 HB1 PRO 10 -20.208 -12.890 5.722 87 HB3 PRO 10 HB2 PRO 10 -19.388 -14.301 6.411 88 HG2 PRO 10 HG2 PRO 10 -19.051 -11.368 7.219 89 HG3 PRO 10 HG1 PRO 10 -19.315 -12.767 8.285 90 HD2 PRO 10 HD2 PRO 10 -16.788 -11.711 7.799 91 HD3 PRO 10 HD1 PRO 10 -17.029 -13.458 8.114 92 H TYR 11 HN TYR 11 -17.410 -13.159 2.713 93 HA TYR 11 HA TYR 11 -18.699 -10.504 1.967 94 HB2 TYR 11 HB2 TYR 11 -16.831 -9.508 0.944 95 HB3 TYR 11 HB1 TYR 11 -16.414 -9.905 2.577 96 HD1 TYR 11 HD1 TYR 11 -14.871 -11.948 2.995 97 HD2 TYR 11 HD2 TYR 11 -15.444 -10.295 -0.911 98 HE1 TYR 11 HE1 TYR 11 -12.792 -13.029 2.247 99 HE2 TYR 11 HE2 TYR 11 -13.364 -11.385 -1.671 100 HH TYR 11 HH TYR 11 -11.359 -13.294 0.548 101 H ILE 12 HN ILE 12 -16.866 -13.117 0.271 102 HA ILE 12 HA ILE 12 -18.907 -12.933 -1.978 103 HB ILE 12 HB ILE 12 -17.590 -14.595 -3.210 104 HG12 ILE 12 2HG1 ILE 12 -15.156 -14.111 -1.400 105 HG13 ILE 12 1HG1 ILE 12 -16.222 -15.463 -1.095 106 HG21 ILE 12 2HG2 ILE 12 -16.071 -12.001 -2.548 107 HG22 ILE 12 3HG2 ILE 12 -15.880 -12.972 -4.021 108 HG23 ILE 12 1HG2 ILE 12 -17.418 -12.156 -3.693 109 HD11 ILE 12 1HD1 ILE 12 -14.738 -15.032 -3.771 110 HD12 ILE 12 2HD1 ILE 12 -15.863 -16.370 -3.420 111 HD13 ILE 12 3HD1 ILE 12 -14.343 -16.223 -2.516 112 H LEU 13 HN LEU 13 -20.676 -14.075 -1.886 113 HA LEU 13 HA LEU 13 -20.957 -16.473 -0.064 114 HB2 LEU 13 HB1 LEU 13 -22.612 -14.477 -0.135 115 HB3 LEU 13 HB2 LEU 13 -23.051 -14.991 -1.750 116 HG LEU 13 HG LEU 13 -23.712 -17.297 -0.683 117 HD11 LEU 13 1HD2 LEU 13 -24.310 -17.237 1.761 118 HD12 LEU 13 2HD2 LEU 13 -22.565 -16.995 1.554 119 HD13 LEU 13 3HD2 LEU 13 -23.614 -15.605 1.918 120 HD21 LEU 13 2HD1 LEU 13 -25.387 -15.618 -1.471 121 HD22 LEU 13 3HD1 LEU 13 -25.301 -14.752 0.083 122 HD23 LEU 13 1HD1 LEU 13 -25.959 -16.408 0.011 Start of MODEL 2 1 H1 PCA 1 HN PCA 1 5.403 -19.050 -0.469 2 HA PCA 1 HA PCA 1 4.625 -18.868 -2.971 3 HB2 PCA 1 HB2 PCA 1 5.409 -20.820 -3.880 4 HB3 PCA 1 HB1 PCA 1 3.826 -21.533 -3.537 5 HG2 PCA 1 HG2 PCA 1 6.230 -22.494 -2.409 6 HG3 PCA 1 HG1 PCA 1 4.661 -22.645 -1.558 7 H LEU 2 HN LEU 2 2.709 -17.891 -2.992 8 HA LEU 2 HA LEU 2 0.218 -19.199 -1.784 9 HB2 LEU 2 HB2 LEU 2 1.096 -16.283 -1.360 10 HB3 LEU 2 HB1 LEU 2 -0.529 -16.839 -1.047 11 HG LEU 2 HG LEU 2 1.894 -18.073 0.401 12 HD11 LEU 2 1HD2 LEU 2 1.831 -15.612 0.863 13 HD12 LEU 2 2HD2 LEU 2 0.120 -15.721 1.344 14 HD13 LEU 2 3HD2 LEU 2 1.378 -16.538 2.305 15 HD21 LEU 2 2HD1 LEU 2 -1.117 -18.037 1.145 16 HD22 LEU 2 3HD1 LEU 2 -0.230 -19.446 0.510 17 HD23 LEU 2 1HD1 LEU 2 0.192 -18.779 2.095 18 H TYR 3 HN TYR 3 -1.135 -19.458 -3.417 19 HA TYR 3 HA TYR 3 -1.356 -17.327 -5.622 20 HB2 TYR 3 HB1 TYR 3 -0.050 -19.346 -6.381 21 HB3 TYR 3 HB2 TYR 3 -1.428 -20.369 -6.081 22 HD1 TYR 3 HD2 TYR 3 -0.034 -17.697 -8.280 23 HD2 TYR 3 HD1 TYR 3 -3.412 -20.278 -7.618 24 HE1 TYR 3 HE2 TYR 3 -0.865 -17.201 -10.540 25 HE2 TYR 3 HE1 TYR 3 -4.234 -19.766 -9.884 26 HH TYR 3 HH TYR 3 -2.480 -17.558 -12.036 27 H GLU 4 HN GLU 4 -3.304 -20.190 -4.478 28 HA GLU 4 HA GLU 4 -5.787 -18.676 -5.135 29 HB2 GLU 4 HB2 GLU 4 -7.053 -20.624 -4.608 30 HB3 GLU 4 HB1 GLU 4 -5.736 -21.015 -5.686 31 HG2 GLU 4 HG2 GLU 4 -4.471 -22.104 -3.755 32 HG3 GLU 4 HG1 GLU 4 -5.773 -21.662 -2.650 33 H ASN 5 HN ASN 5 -7.148 -17.663 -3.849 34 HA ASN 5 HA ASN 5 -6.395 -17.107 -0.975 35 HB2 ASN 5 HB2 ASN 5 -8.560 -15.888 -2.799 36 HB3 ASN 5 HB1 ASN 5 -8.366 -15.437 -1.126 37 HD21 ASN 5 2HD2 ASN 5 -6.481 -14.194 -0.514 38 HD22 ASN 5 1HD2 ASN 5 -5.536 -13.347 -1.850 39 H LYS 6 HN LYS 6 -7.245 -18.156 0.682 40 HA LYS 6 HA LYS 6 -9.657 -19.963 0.418 41 HB2 LYS 6 HB1 LYS 6 -7.718 -19.450 2.749 42 HB3 LYS 6 HB2 LYS 6 -9.114 -20.498 2.873 43 HG2 LYS 6 HG2 LYS 6 -8.230 -22.003 1.059 44 HG3 LYS 6 HG1 LYS 6 -6.821 -20.966 0.860 45 HD2 LYS 6 HD1 LYS 6 -6.157 -21.345 3.260 46 HD3 LYS 6 HD2 LYS 6 -7.545 -22.368 3.542 47 HE2 LYS 6 HE1 LYS 6 -5.347 -22.996 1.425 48 HE3 LYS 6 HE2 LYS 6 -5.231 -23.508 3.103 49 HZ1 LYS 6 HZ1 LYS 6 -7.374 -24.763 2.827 50 HZ2 LYS 6 HZ2 LYS 6 -6.267 -25.296 1.733 51 HZ3 LYS 6 HZ3 LYS 6 -7.483 -24.303 1.256 52 HA PRO 7 HA PRO 7 -12.131 -16.399 2.072 53 HB2 PRO 7 HB1 PRO 7 -14.675 -17.518 2.081 54 HB3 PRO 7 HB2 PRO 7 -13.817 -16.984 0.628 55 HG2 PRO 7 HG1 PRO 7 -14.002 -19.828 1.748 56 HG3 PRO 7 HG2 PRO 7 -14.285 -19.300 0.073 57 HD2 PRO 7 HD1 PRO 7 -11.876 -20.383 0.885 58 HD3 PRO 7 HD2 PRO 7 -11.916 -19.094 -0.361 59 H ARG 8 HN ARG 8 -12.292 -15.707 4.066 60 HA ARG 8 HA ARG 8 -13.124 -17.544 6.360 61 HB2 ARG 8 HB1 ARG 8 -11.413 -16.903 7.863 62 HB3 ARG 8 HB2 ARG 8 -10.721 -17.603 6.414 63 HG2 ARG 8 HG1 ARG 8 -10.051 -15.308 5.602 64 HG3 ARG 8 HG2 ARG 8 -10.723 -14.567 7.047 65 HD2 ARG 8 HD1 ARG 8 -8.424 -16.656 7.109 66 HD3 ARG 8 HD2 ARG 8 -8.179 -14.943 6.986 67 HE ARG 8 HE ARG 8 -8.937 -14.536 9.265 68 HH11 ARG 8 2HH2 ARG 8 -9.110 -17.926 8.522 69 HH12 ARG 8 1HH2 ARG 8 -9.189 -18.381 10.293 70 HH21 ARG 8 2HH1 ARG 8 -9.034 -15.080 11.254 71 HH22 ARG 8 1HH1 ARG 8 -9.154 -16.826 11.744 72 H ARG 9 HN ARG 9 -12.593 -14.046 5.733 73 HA ARG 9 HA ARG 9 -14.722 -13.372 7.751 74 HB2 ARG 9 HB2 ARG 9 -14.278 -11.039 7.341 75 HB3 ARG 9 HB1 ARG 9 -12.834 -11.914 7.783 76 HG2 ARG 9 HG1 ARG 9 -12.079 -11.861 5.310 77 HG3 ARG 9 HG2 ARG 9 -13.552 -11.007 4.932 78 HD2 ARG 9 HD1 ARG 9 -11.936 -9.295 5.036 79 HD3 ARG 9 HD2 ARG 9 -12.869 -9.122 6.528 80 HE ARG 9 HE ARG 9 -10.431 -10.840 6.882 81 HH11 ARG 9 1HH2 ARG 9 -11.441 -7.506 6.772 82 HH12 ARG 9 2HH2 ARG 9 -9.973 -6.956 7.712 83 HH21 ARG 9 2HH1 ARG 9 -8.761 -10.165 7.931 84 HH22 ARG 9 1HH1 ARG 9 -8.547 -8.402 8.322 85 HA PRO 10 HA PRO 10 -17.993 -13.769 4.650 86 HB2 PRO 10 HB1 PRO 10 -19.517 -11.595 6.159 87 HB3 PRO 10 HB2 PRO 10 -20.083 -13.182 5.601 88 HG2 PRO 10 HG2 PRO 10 -19.408 -12.883 8.209 89 HG3 PRO 10 HG1 PRO 10 -18.841 -14.335 7.351 90 HD2 PRO 10 HD1 PRO 10 -17.244 -11.773 7.942 91 HD3 PRO 10 HD2 PRO 10 -16.785 -13.490 8.176 92 H TYR 11 HN TYR 11 -17.845 -13.105 2.648 93 HA TYR 11 HA TYR 11 -18.679 -10.396 1.790 94 HB2 TYR 11 HB2 TYR 11 -16.761 -9.694 0.439 95 HB3 TYR 11 HB1 TYR 11 -16.453 -9.677 2.142 96 HD1 TYR 11 HD2 TYR 11 -14.820 -11.187 3.159 97 HD2 TYR 11 HD1 TYR 11 -15.480 -11.322 -1.070 98 HE1 TYR 11 HE2 TYR 11 -12.758 -12.530 2.879 99 HE2 TYR 11 HE1 TYR 11 -13.430 -12.655 -1.350 100 HH TYR 11 HH TYR 11 -11.671 -13.582 -0.325 101 H ILE 12 HN ILE 12 -17.047 -13.268 0.348 102 HA ILE 12 HA ILE 12 -18.985 -13.086 -1.978 103 HB ILE 12 HB ILE 12 -16.619 -13.297 -2.457 104 HG12 ILE 12 2HG1 ILE 12 -18.044 -15.758 -3.600 105 HG13 ILE 12 1HG1 ILE 12 -18.611 -14.144 -3.962 106 HG21 ILE 12 2HG2 ILE 12 -16.689 -16.231 -1.489 107 HG22 ILE 12 3HG2 ILE 12 -15.816 -14.910 -0.681 108 HG23 ILE 12 1HG2 ILE 12 -15.342 -15.420 -2.310 109 HD11 ILE 12 1HD1 ILE 12 -15.769 -15.146 -4.640 110 HD12 ILE 12 2HD1 ILE 12 -17.113 -14.881 -5.772 111 HD13 ILE 12 3HD1 ILE 12 -16.374 -13.496 -4.940 112 H LEU 13 HN LEU 13 -20.895 -13.569 -1.064 113 HA LEU 13 HA LEU 13 -21.372 -16.241 0.321 114 HB2 LEU 13 HB2 LEU 13 -23.204 -13.820 -0.156 115 HB3 LEU 13 HB1 LEU 13 -23.747 -15.297 0.595 116 HG LEU 13 HG LEU 13 -21.461 -13.626 1.802 117 HD11 LEU 13 2HD1 LEU 13 -23.532 -12.217 1.653 118 HD12 LEU 13 3HD1 LEU 13 -24.484 -13.486 2.457 119 HD13 LEU 13 1HD1 LEU 13 -23.188 -12.641 3.341 120 HD21 LEU 13 1HD2 LEU 13 -23.329 -15.750 3.078 121 HD22 LEU 13 2HD2 LEU 13 -21.623 -16.011 2.653 122 HD23 LEU 13 3HD2 LEU 13 -22.050 -14.846 3.923 Start of MODEL 3 1 H1 PCA 1 HN PCA 1 -9.776 -27.408 1.895 2 HA PCA 1 HA PCA 1 -7.531 -28.403 0.598 3 HB2 PCA 1 HB2 PCA 1 -8.115 -29.191 -1.593 4 HB3 PCA 1 HB1 PCA 1 -9.469 -28.053 -1.748 5 HG2 PCA 1 HG2 PCA 1 -9.421 -30.662 -0.142 6 HG3 PCA 1 HG1 PCA 1 -10.769 -29.935 -1.070 7 H LEU 2 HN LEU 2 -6.133 -26.787 0.357 8 HA LEU 2 HA LEU 2 -7.058 -23.939 -0.205 9 HB2 LEU 2 HB1 LEU 2 -5.601 -24.526 1.824 10 HB3 LEU 2 HB2 LEU 2 -4.330 -24.996 0.716 11 HG LEU 2 HG LEU 2 -4.417 -22.547 -0.224 12 HD11 LEU 2 1HD2 LEU 2 -5.998 -22.083 2.401 13 HD12 LEU 2 2HD2 LEU 2 -6.644 -21.847 0.758 14 HD13 LEU 2 3HD2 LEU 2 -5.336 -20.809 1.349 15 HD21 LEU 2 2HD1 LEU 2 -2.984 -21.699 1.649 16 HD22 LEU 2 3HD1 LEU 2 -3.553 -23.013 2.711 17 HD23 LEU 2 1HD1 LEU 2 -2.590 -23.382 1.261 18 H TYR 3 HN TYR 3 -7.110 -23.444 -2.301 19 HA TYR 3 HA TYR 3 -4.843 -24.339 -4.186 20 HB2 TYR 3 HB1 TYR 3 -6.949 -25.585 -4.613 21 HB3 TYR 3 HB2 TYR 3 -7.839 -24.108 -4.851 22 HD1 TYR 3 HD1 TYR 3 -5.251 -26.371 -6.321 23 HD2 TYR 3 HD2 TYR 3 -7.584 -22.814 -6.969 24 HE1 TYR 3 HE1 TYR 3 -4.628 -26.377 -8.710 25 HE2 TYR 3 HE2 TYR 3 -6.938 -22.822 -9.331 26 HH TYR 3 HH TYR 3 -5.749 -23.828 -10.911 27 H GLU 4 HN GLU 4 -7.425 -21.841 -4.459 28 HA GLU 4 HA GLU 4 -5.262 -19.848 -5.279 29 HB2 GLU 4 HB2 GLU 4 -7.166 -20.402 -6.821 30 HB3 GLU 4 HB1 GLU 4 -8.309 -19.712 -5.677 31 HG2 GLU 4 HG2 GLU 4 -7.153 -17.437 -5.951 32 HG3 GLU 4 HG1 GLU 4 -6.003 -18.172 -7.075 33 H ASN 5 HN ASN 5 -8.343 -19.261 -3.496 34 HA ASN 5 HA ASN 5 -6.746 -18.276 -1.115 35 HB2 ASN 5 HB1 ASN 5 -7.839 -16.098 -0.949 36 HB3 ASN 5 HB2 ASN 5 -6.951 -16.259 -2.436 37 HD21 ASN 5 2HD2 ASN 5 -10.281 -16.265 -1.175 38 HD22 ASN 5 1HD2 ASN 5 -10.954 -15.679 -2.783 39 H LYS 6 HN LYS 6 -7.669 -18.607 0.830 40 HA LYS 6 HA LYS 6 -10.244 -20.160 0.949 41 HB2 LYS 6 HB2 LYS 6 -9.807 -20.660 3.228 42 HB3 LYS 6 HB1 LYS 6 -8.428 -21.042 2.233 43 HG2 LYS 6 HG2 LYS 6 -7.226 -18.962 3.100 44 HG3 LYS 6 HG1 LYS 6 -8.628 -18.577 4.094 45 HD2 LYS 6 HD1 LYS 6 -8.391 -20.796 5.309 46 HD3 LYS 6 HD2 LYS 6 -6.977 -21.181 4.330 47 HE2 LYS 6 HE1 LYS 6 -5.779 -19.110 5.244 48 HE3 LYS 6 HE2 LYS 6 -7.197 -18.736 6.232 49 HZ1 LYS 6 HZ1 LYS 6 -5.599 -21.298 6.444 50 HZ2 LYS 6 HZ2 LYS 6 -6.913 -20.961 7.356 51 HZ3 LYS 6 HZ3 LYS 6 -5.541 -20.076 7.538 52 HA PRO 7 HA PRO 7 -12.365 -16.135 1.921 53 HB2 PRO 7 HB1 PRO 7 -14.994 -16.931 1.800 54 HB3 PRO 7 HB2 PRO 7 -13.954 -16.735 0.382 55 HG2 PRO 7 HG2 PRO 7 -14.631 -19.334 1.848 56 HG3 PRO 7 HG1 PRO 7 -14.695 -19.022 0.097 57 HD2 PRO 7 HD2 PRO 7 -12.529 -20.264 1.303 58 HD3 PRO 7 HD1 PRO 7 -12.310 -19.205 -0.124 59 H ARG 8 HN ARG 8 -11.247 -16.334 3.959 60 HA ARG 8 HA ARG 8 -12.604 -17.359 6.359 61 HB2 ARG 8 HB2 ARG 8 -10.812 -16.499 7.682 62 HB3 ARG 8 HB1 ARG 8 -10.192 -17.275 6.246 63 HG2 ARG 8 HG1 ARG 8 -9.726 -15.019 5.199 64 HG3 ARG 8 HG2 ARG 8 -10.355 -14.192 6.604 65 HD2 ARG 8 HD1 ARG 8 -7.948 -16.140 6.710 66 HD3 ARG 8 HD2 ARG 8 -7.797 -14.401 6.412 67 HE ARG 8 HE ARG 8 -9.351 -14.656 8.845 68 HH11 ARG 8 1HH2 ARG 8 -6.081 -15.245 7.803 69 HH12 ARG 8 2HH2 ARG 8 -5.417 -14.940 9.480 70 HH21 ARG 8 1HH1 ARG 8 -8.552 -14.287 10.728 71 HH22 ARG 8 2HH1 ARG 8 -6.766 -14.421 11.038 72 H ARG 9 HN ARG 9 -12.529 -14.062 5.155 73 HA ARG 9 HA ARG 9 -14.294 -13.008 7.404 74 HB2 ARG 9 HB1 ARG 9 -12.366 -11.667 6.613 75 HB3 ARG 9 HB2 ARG 9 -12.974 -11.676 4.971 76 HG2 ARG 9 HG2 ARG 9 -14.995 -10.316 5.715 77 HG3 ARG 9 HG1 ARG 9 -14.393 -10.343 7.371 78 HD2 ARG 9 HD1 ARG 9 -12.272 -9.156 6.632 79 HD3 ARG 9 HD2 ARG 9 -12.812 -9.140 4.973 80 HE ARG 9 HE ARG 9 -14.057 -7.586 7.324 81 HH11 ARG 9 2HH1 ARG 9 -13.943 -8.007 3.861 82 HH12 ARG 9 1HH1 ARG 9 -14.883 -6.464 3.586 83 HH21 ARG 9 2HH2 ARG 9 -15.124 -5.869 6.963 84 HH22 ARG 9 1HH2 ARG 9 -15.522 -5.333 5.271 85 HA PRO 10 HA PRO 10 -17.731 -14.353 4.569 86 HB2 PRO 10 HB2 PRO 10 -19.532 -12.813 6.476 87 HB3 PRO 10 HB1 PRO 10 -19.703 -14.458 5.838 88 HG2 PRO 10 HG1 PRO 10 -18.796 -14.124 8.373 89 HG3 PRO 10 HG2 PRO 10 -17.986 -15.316 7.329 90 HD2 PRO 10 HD2 PRO 10 -17.063 -12.444 7.938 91 HD3 PRO 10 HD1 PRO 10 -16.134 -13.978 7.999 92 H TYR 11 HN TYR 11 -17.048 -13.117 2.851 93 HA TYR 11 HA TYR 11 -18.833 -10.730 2.161 94 HB2 TYR 11 HB1 TYR 11 -17.080 -9.443 1.184 95 HB3 TYR 11 HB2 TYR 11 -16.718 -9.796 2.841 96 HD1 TYR 11 HD2 TYR 11 -15.731 -10.596 -0.698 97 HD2 TYR 11 HD1 TYR 11 -14.653 -10.961 3.437 98 HE1 TYR 11 HE2 TYR 11 -13.490 -11.371 -1.349 99 HE2 TYR 11 HE1 TYR 11 -12.392 -11.728 2.769 100 HH TYR 11 HH TYR 11 -11.471 -12.020 -0.629 101 H ILE 12 HN ILE 12 -16.765 -13.178 0.527 102 HA ILE 12 HA ILE 12 -18.474 -12.858 -1.956 103 HB ILE 12 HB ILE 12 -16.031 -12.844 -2.185 104 HG12 ILE 12 2HG1 ILE 12 -15.902 -14.595 -4.111 105 HG13 ILE 12 1HG1 ILE 12 -17.553 -15.026 -3.716 106 HG21 ILE 12 2HG2 ILE 12 -15.963 -15.861 -1.576 107 HG22 ILE 12 3HG2 ILE 12 -15.334 -14.592 -0.500 108 HG23 ILE 12 1HG2 ILE 12 -14.611 -14.836 -2.100 109 HD11 ILE 12 1HD1 ILE 12 -18.259 -12.600 -4.226 110 HD12 ILE 12 2HD1 ILE 12 -17.432 -13.364 -5.597 111 HD13 ILE 12 3HD1 ILE 12 -16.554 -12.206 -4.575 112 H LEU 13 HN LEU 13 -20.417 -13.582 -1.210 113 HA LEU 13 HA LEU 13 -20.765 -16.616 -0.970 114 HB2 LEU 13 HB2 LEU 13 -22.155 -14.449 0.721 115 HB3 LEU 13 HB1 LEU 13 -22.701 -16.104 0.651 116 HG LEU 13 HG LEU 13 -19.879 -15.377 1.640 117 HD11 LEU 13 1HD2 LEU 13 -20.801 -15.566 3.969 118 HD12 LEU 13 2HD2 LEU 13 -22.448 -15.762 3.321 119 HD13 LEU 13 3HD2 LEU 13 -21.569 -14.232 3.086 120 HD21 LEU 13 2HD1 LEU 13 -20.198 -17.802 0.990 121 HD22 LEU 13 3HD1 LEU 13 -19.967 -17.634 2.741 122 HD23 LEU 13 1HD1 LEU 13 -21.597 -17.922 2.083 Start of MODEL 4 1 H1 PCA 1 HN PCA 1 -5.173 -10.453 -0.001 2 HA PCA 1 HA PCA 1 -4.660 -12.965 0.677 3 HB2 PCA 1 HB2 PCA 1 -5.131 -14.305 -1.775 4 HB3 PCA 1 HB1 PCA 1 -6.286 -14.125 -0.444 5 HG2 PCA 1 HG2 PCA 1 -6.183 -12.520 -3.034 6 HG3 PCA 1 HG1 PCA 1 -7.607 -12.947 -2.033 7 H LEU 2 HN LEU 2 -2.517 -13.140 0.796 8 HA LEU 2 HA LEU 2 -0.686 -11.991 -1.288 9 HB2 LEU 2 HB2 LEU 2 -0.421 -11.682 1.239 10 HB3 LEU 2 HB1 LEU 2 -0.013 -13.378 1.363 11 HG LEU 2 HG LEU 2 1.977 -12.877 -0.279 12 HD11 LEU 2 1HD2 LEU 2 1.185 -10.612 -1.122 13 HD12 LEU 2 2HD2 LEU 2 2.771 -10.498 -0.345 14 HD13 LEU 2 3HD2 LEU 2 1.320 -9.950 0.524 15 HD21 LEU 2 2HD1 LEU 2 2.276 -13.253 2.187 16 HD22 LEU 2 3HD1 LEU 2 3.401 -12.019 1.592 17 HD23 LEU 2 1HD1 LEU 2 1.955 -11.532 2.509 18 H TYR 3 HN TYR 3 -0.909 -15.305 0.127 19 HA TYR 3 HA TYR 3 -0.045 -16.417 -2.575 20 HB2 TYR 3 HB1 TYR 3 1.617 -17.891 -1.765 21 HB3 TYR 3 HB2 TYR 3 2.024 -16.277 -1.286 22 HD1 TYR 3 HD2 TYR 3 1.891 -15.606 1.181 23 HD2 TYR 3 HD1 TYR 3 1.171 -19.654 -0.079 24 HE1 TYR 3 HE2 TYR 3 2.122 -16.388 3.513 25 HE2 TYR 3 HE1 TYR 3 1.387 -20.414 2.243 26 HH TYR 3 HH TYR 3 1.679 -19.806 4.357 27 H GLU 4 HN GLU 4 -1.190 -17.689 0.603 28 HA GLU 4 HA GLU 4 -2.731 -19.833 -0.842 29 HB2 GLU 4 HB1 GLU 4 -1.318 -20.207 1.249 30 HB3 GLU 4 HB2 GLU 4 -2.491 -19.283 2.175 31 HG2 GLU 4 HG1 GLU 4 -4.282 -21.032 1.508 32 HG3 GLU 4 HG2 GLU 4 -3.031 -21.933 0.650 33 H ASN 5 HN ASN 5 -4.694 -19.391 -1.595 34 HA ASN 5 HA ASN 5 -6.393 -17.149 -0.460 35 HB2 ASN 5 HB2 ASN 5 -5.900 -17.420 -2.964 36 HB3 ASN 5 HB1 ASN 5 -6.896 -18.861 -2.964 37 HD21 ASN 5 2HD2 ASN 5 -6.937 -15.371 -2.826 38 HD22 ASN 5 1HD2 ASN 5 -8.770 -15.270 -2.995 39 H LYS 6 HN LYS 6 -7.707 -17.618 1.147 40 HA LYS 6 HA LYS 6 -9.496 -20.092 1.090 41 HB2 LYS 6 HB2 LYS 6 -7.838 -19.176 3.524 42 HB3 LYS 6 HB1 LYS 6 -9.214 -20.258 3.651 43 HG2 LYS 6 HG2 LYS 6 -8.031 -21.950 2.129 44 HG3 LYS 6 HG1 LYS 6 -6.683 -20.844 2.004 45 HD2 LYS 6 HD1 LYS 6 -5.912 -22.320 3.589 46 HD3 LYS 6 HD2 LYS 6 -6.387 -20.950 4.565 47 HE2 LYS 6 HE2 LYS 6 -8.590 -22.213 5.136 48 HE3 LYS 6 HE1 LYS 6 -8.035 -23.569 4.141 49 HZ1 LYS 6 HZ1 LYS 6 -7.348 -23.913 6.521 50 HZ2 LYS 6 HZ2 LYS 6 -6.534 -22.479 6.535 51 HZ3 LYS 6 HZ3 LYS 6 -5.994 -23.696 5.601 52 HA PRO 7 HA PRO 7 -12.145 -16.359 1.935 53 HB2 PRO 7 HB2 PRO 7 -14.654 -17.448 1.625 54 HB3 PRO 7 HB1 PRO 7 -13.545 -17.110 0.287 55 HG2 PRO 7 HG1 PRO 7 -14.017 -19.792 1.687 56 HG3 PRO 7 HG2 PRO 7 -13.993 -19.468 -0.062 57 HD2 PRO 7 HD1 PRO 7 -11.788 -20.469 1.284 58 HD3 PRO 7 HD2 PRO 7 -11.589 -19.363 -0.111 59 H ARG 8 HN ARG 8 -11.167 -16.464 4.052 60 HA ARG 8 HA ARG 8 -12.667 -17.607 6.325 61 HB2 ARG 8 HB2 ARG 8 -10.991 -16.796 7.788 62 HB3 ARG 8 HB1 ARG 8 -10.257 -17.509 6.374 63 HG2 ARG 8 HG2 ARG 8 -9.741 -15.182 5.465 64 HG3 ARG 8 HG1 ARG 8 -10.485 -14.470 6.904 65 HD2 ARG 8 HD2 ARG 8 -8.772 -15.645 8.374 66 HD3 ARG 8 HD1 ARG 8 -8.023 -16.335 6.917 67 HE ARG 8 HE ARG 8 -8.249 -13.381 6.679 68 HH11 ARG 8 1HH1 ARG 8 -6.264 -15.831 8.161 69 HH12 ARG 8 2HH1 ARG 8 -4.802 -14.734 8.179 70 HH21 ARG 8 2HH2 ARG 8 -6.556 -12.170 6.720 71 HH22 ARG 8 1HH2 ARG 8 -4.988 -12.765 7.422 72 H ARG 9 HN ARG 9 -12.432 -14.192 5.345 73 HA ARG 9 HA ARG 9 -14.448 -13.387 7.453 74 HB2 ARG 9 HB1 ARG 9 -14.119 -11.092 6.795 75 HB3 ARG 9 HB2 ARG 9 -12.589 -11.854 7.141 76 HG2 ARG 9 HG1 ARG 9 -12.177 -12.041 4.569 77 HG3 ARG 9 HG2 ARG 9 -13.711 -11.241 4.340 78 HD2 ARG 9 HD1 ARG 9 -12.145 -9.535 4.031 79 HD3 ARG 9 HD2 ARG 9 -12.843 -9.195 5.621 80 HE ARG 9 HE ARG 9 -10.520 -10.781 6.184 81 HH11 ARG 9 2HH2 ARG 9 -11.076 -7.718 4.607 82 HH12 ARG 9 1HH2 ARG 9 -9.413 -7.102 5.050 83 HH21 ARG 9 1HH1 ARG 9 -8.655 -10.004 6.716 84 HH22 ARG 9 2HH1 ARG 9 -8.123 -8.352 6.165 85 HA PRO 10 HA PRO 10 -17.823 -14.060 4.475 86 HB2 PRO 10 HB2 PRO 10 -19.960 -12.797 5.665 87 HB3 PRO 10 HB1 PRO 10 -19.182 -14.251 6.311 88 HG2 PRO 10 HG1 PRO 10 -18.714 -11.349 7.166 89 HG3 PRO 10 HG2 PRO 10 -19.013 -12.758 8.211 90 HD2 PRO 10 HD2 PRO 10 -16.454 -11.797 7.700 91 HD3 PRO 10 HD1 PRO 10 -16.762 -13.541 7.973 92 H TYR 11 HN TYR 11 -17.511 -13.189 2.537 93 HA TYR 11 HA TYR 11 -18.583 -10.416 1.943 94 HB2 TYR 11 HB1 TYR 11 -16.747 -9.572 0.718 95 HB3 TYR 11 HB2 TYR 11 -16.221 -9.986 2.315 96 HD1 TYR 11 HD1 TYR 11 -14.793 -12.102 2.645 97 HD2 TYR 11 HD2 TYR 11 -15.613 -10.518 -1.244 98 HE1 TYR 11 HE1 TYR 11 -12.874 -13.366 1.734 99 HE2 TYR 11 HE2 TYR 11 -13.709 -11.780 -2.161 100 HH TYR 11 HH TYR 11 -12.021 -13.164 -1.705 101 H ILE 12 HN ILE 12 -17.154 -13.162 0.080 102 HA ILE 12 HA ILE 12 -19.351 -12.775 -1.985 103 HB ILE 12 HB ILE 12 -18.322 -14.585 -3.293 104 HG12 ILE 12 1HG1 ILE 12 -15.718 -14.351 -1.678 105 HG13 ILE 12 2HG1 ILE 12 -16.896 -15.577 -1.274 106 HG21 ILE 12 2HG2 ILE 12 -16.517 -13.166 -4.262 107 HG22 ILE 12 3HG2 ILE 12 -17.924 -12.181 -3.828 108 HG23 ILE 12 1HG2 ILE 12 -16.481 -12.168 -2.796 109 HD11 ILE 12 1HD1 ILE 12 -15.564 -15.341 -4.051 110 HD12 ILE 12 2HD1 ILE 12 -16.809 -16.536 -3.606 111 HD13 ILE 12 3HD1 ILE 12 -15.227 -16.559 -2.799 112 H LEU 13 HN LEU 13 -21.227 -13.728 -1.745 113 HA LEU 13 HA LEU 13 -21.581 -16.179 0.041 114 HB2 LEU 13 HB1 LEU 13 -23.626 -14.242 -1.180 115 HB3 LEU 13 HB2 LEU 13 -24.070 -15.671 -0.286 116 HG LEU 13 HG LEU 13 -22.371 -13.444 0.991 117 HD11 LEU 13 2HD1 LEU 13 -25.448 -13.776 1.066 118 HD12 LEU 13 3HD1 LEU 13 -24.559 -12.483 0.228 119 HD13 LEU 13 1HD1 LEU 13 -24.506 -12.585 1.998 120 HD21 LEU 13 1HD2 LEU 13 -24.104 -15.674 2.276 121 HD22 LEU 13 2HD2 LEU 13 -22.326 -15.665 2.209 122 HD23 LEU 13 3HD2 LEU 13 -23.180 -14.431 3.155 Start of MODEL 5 1 H1 PCA 1 HN PCA 1 1.672 -27.631 -9.056 2 HA PCA 1 HA PCA 1 1.030 -27.426 -6.357 3 HB2 PCA 1 HB2 PCA 1 2.254 -25.620 -5.351 4 HB3 PCA 1 HB1 PCA 1 2.356 -24.712 -6.874 5 HG2 PCA 1 HG2 PCA 1 4.040 -27.136 -6.051 6 HG3 PCA 1 HG1 PCA 1 4.527 -25.694 -6.994 7 H LEU 2 HN LEU 2 -1.070 -26.949 -6.209 8 HA LEU 2 HA LEU 2 -2.426 -25.102 -8.221 9 HB2 LEU 2 HB2 LEU 2 -3.186 -27.484 -7.833 10 HB3 LEU 2 HB1 LEU 2 -3.716 -27.057 -6.221 11 HG LEU 2 HG LEU 2 -4.762 -25.616 -8.754 12 HD11 LEU 2 1HD2 LEU 2 -5.965 -28.129 -7.409 13 HD12 LEU 2 2HD2 LEU 2 -5.186 -28.076 -9.010 14 HD13 LEU 2 3HD2 LEU 2 -6.701 -27.199 -8.735 15 HD21 LEU 2 2HD1 LEU 2 -6.036 -25.945 -5.942 16 HD22 LEU 2 3HD1 LEU 2 -5.343 -24.445 -6.593 17 HD23 LEU 2 1HD1 LEU 2 -6.790 -25.132 -7.330 18 H TYR 3 HN TYR 3 -2.475 -23.044 -7.600 19 HA TYR 3 HA TYR 3 -2.507 -22.221 -4.676 20 HB2 TYR 3 HB2 TYR 3 -0.887 -21.210 -6.323 21 HB3 TYR 3 HB1 TYR 3 -2.213 -20.533 -7.232 22 HD1 TYR 3 HD2 TYR 3 -0.301 -20.330 -4.027 23 HD2 TYR 3 HD1 TYR 3 -3.452 -18.552 -6.355 24 HE1 TYR 3 HE2 TYR 3 -0.266 -18.348 -2.573 25 HE2 TYR 3 HE1 TYR 3 -3.388 -16.564 -4.903 26 HH TYR 3 HH TYR 3 -1.107 -16.321 -2.196 27 H GLU 4 HN GLU 4 -4.435 -22.128 -3.737 28 HA GLU 4 HA GLU 4 -6.765 -20.688 -5.084 29 HB2 GLU 4 HB1 GLU 4 -6.946 -23.241 -5.360 30 HB3 GLU 4 HB2 GLU 4 -7.070 -23.384 -3.615 31 HG2 GLU 4 HG2 GLU 4 -9.209 -21.904 -3.737 32 HG3 GLU 4 HG1 GLU 4 -9.039 -21.888 -5.496 33 H ASN 5 HN ASN 5 -7.306 -19.067 -3.777 34 HA ASN 5 HA ASN 5 -6.570 -19.049 -0.845 35 HB2 ASN 5 HB1 ASN 5 -7.830 -16.870 -2.614 36 HB3 ASN 5 HB2 ASN 5 -7.517 -16.659 -0.910 37 HD21 ASN 5 1HD2 ASN 5 -5.263 -16.513 -0.201 38 HD22 ASN 5 2HD2 ASN 5 -3.994 -16.134 -1.486 39 H LYS 6 HN LYS 6 -7.903 -19.685 0.697 40 HA LYS 6 HA LYS 6 -10.866 -20.127 0.242 41 HB2 LYS 6 HB1 LYS 6 -9.042 -20.761 2.624 42 HB3 LYS 6 HB2 LYS 6 -10.772 -21.020 2.637 43 HG2 LYS 6 HG1 LYS 6 -10.611 -22.620 0.695 44 HG3 LYS 6 HG2 LYS 6 -8.869 -22.380 0.622 45 HD2 LYS 6 HD2 LYS 6 -8.620 -23.212 2.987 46 HD3 LYS 6 HD1 LYS 6 -10.343 -23.459 3.140 47 HE2 LYS 6 HE1 LYS 6 -8.580 -24.902 1.015 48 HE3 LYS 6 HE2 LYS 6 -8.831 -25.534 2.636 49 HZ1 LYS 6 HZ1 LYS 6 -11.060 -25.007 0.670 50 HZ2 LYS 6 HZ2 LYS 6 -10.503 -26.494 1.080 51 HZ3 LYS 6 HZ3 LYS 6 -11.292 -25.574 2.192 52 HA PRO 7 HA PRO 7 -11.468 -15.887 2.046 53 HB2 PRO 7 HB1 PRO 7 -14.423 -16.652 1.997 54 HB3 PRO 7 HB2 PRO 7 -13.642 -15.170 1.420 55 HG2 PRO 7 HG2 PRO 7 -14.397 -17.063 -0.374 56 HG3 PRO 7 HG1 PRO 7 -12.811 -16.280 -0.576 57 HD2 PRO 7 HD2 PRO 7 -13.399 -19.026 0.678 58 HD3 PRO 7 HD1 PRO 7 -12.170 -18.576 -0.547 59 H ARG 8 HN ARG 8 -11.197 -15.352 4.105 60 HA ARG 8 HA ARG 8 -12.156 -17.088 6.366 61 HB2 ARG 8 HB2 ARG 8 -9.784 -16.176 6.123 62 HB3 ARG 8 HB1 ARG 8 -10.405 -14.573 6.437 63 HG2 ARG 8 HG1 ARG 8 -9.564 -15.198 8.509 64 HG3 ARG 8 HG2 ARG 8 -11.282 -15.491 8.735 65 HD2 ARG 8 HD2 ARG 8 -10.878 -17.994 8.304 66 HD3 ARG 8 HD1 ARG 8 -9.147 -17.648 8.067 67 HE ARG 8 HE ARG 8 -10.024 -16.492 10.635 68 HH11 ARG 8 1HH1 ARG 8 -9.293 -19.610 9.265 69 HH12 ARG 8 2HH1 ARG 8 -8.867 -20.302 10.905 70 HH21 ARG 8 2HH2 ARG 8 -9.538 -17.313 12.467 71 HH22 ARG 8 1HH2 ARG 8 -9.009 -19.047 12.618 72 H ARG 9 HN ARG 9 -12.595 -13.548 5.734 73 HA ARG 9 HA ARG 9 -14.863 -13.466 7.730 74 HB2 ARG 9 HB2 ARG 9 -14.869 -11.093 7.533 75 HB3 ARG 9 HB1 ARG 9 -13.219 -11.631 7.699 76 HG2 ARG 9 HG2 ARG 9 -13.016 -11.328 5.095 77 HG3 ARG 9 HG1 ARG 9 -14.591 -10.560 5.144 78 HD2 ARG 9 HD1 ARG 9 -12.129 -9.545 6.753 79 HD3 ARG 9 HD2 ARG 9 -12.527 -9.029 5.144 80 HE ARG 9 HE ARG 9 -14.478 -7.792 5.874 81 HH11 ARG 9 1HH2 ARG 9 -12.958 -9.338 8.587 82 HH12 ARG 9 2HH2 ARG 9 -13.819 -8.254 9.784 83 HH21 ARG 9 2HH1 ARG 9 -15.433 -6.579 7.247 84 HH22 ARG 9 1HH1 ARG 9 -15.156 -6.776 9.034 85 HA PRO 10 HA PRO 10 -18.063 -14.173 4.619 86 HB2 PRO 10 HB2 PRO 10 -20.332 -13.057 5.695 87 HB3 PRO 10 HB1 PRO 10 -19.492 -14.453 6.390 88 HG2 PRO 10 HG1 PRO 10 -19.261 -11.522 7.245 89 HG3 PRO 10 HG2 PRO 10 -19.525 -12.941 8.286 90 HD2 PRO 10 HD2 PRO 10 -17.016 -11.824 7.906 91 HD3 PRO 10 HD1 PRO 10 -17.218 -13.584 8.169 92 H TYR 11 HN TYR 11 -17.298 -13.160 2.833 93 HA TYR 11 HA TYR 11 -18.695 -10.569 2.012 94 HB2 TYR 11 HB1 TYR 11 -16.798 -9.544 1.044 95 HB3 TYR 11 HB2 TYR 11 -16.464 -9.902 2.705 96 HD1 TYR 11 HD2 TYR 11 -14.805 -11.737 3.289 97 HD2 TYR 11 HD1 TYR 11 -15.397 -10.507 -0.772 98 HE1 TYR 11 HE2 TYR 11 -12.673 -12.793 2.669 99 HE2 TYR 11 HE1 TYR 11 -13.262 -11.576 -1.398 100 HH TYR 11 HH TYR 11 -11.198 -13.148 1.019 101 H ILE 12 HN ILE 12 -16.714 -13.112 0.389 102 HA ILE 12 HA ILE 12 -18.675 -12.968 -1.933 103 HB ILE 12 HB ILE 12 -16.326 -12.695 -2.447 104 HG12 ILE 12 1HG1 ILE 12 -17.314 -15.244 -3.840 105 HG13 ILE 12 2HG1 ILE 12 -18.174 -13.734 -4.022 106 HG21 ILE 12 2HG2 ILE 12 -14.683 -14.552 -2.541 107 HG22 ILE 12 3HG2 ILE 12 -15.845 -15.680 -1.817 108 HG23 ILE 12 1HG2 ILE 12 -15.205 -14.323 -0.864 109 HD11 ILE 12 1HD1 ILE 12 -15.217 -14.120 -4.824 110 HD12 ILE 12 2HD1 ILE 12 -16.120 -12.587 -4.942 111 HD13 ILE 12 3HD1 ILE 12 -16.616 -13.990 -5.912 112 H LEU 13 HN LEU 13 -20.443 -13.891 -1.083 113 HA LEU 13 HA LEU 13 -20.382 -16.680 0.041 114 HB2 LEU 13 HB2 LEU 13 -22.595 -16.440 0.706 115 HB3 LEU 13 HB1 LEU 13 -21.702 -15.059 1.270 116 HG LEU 13 HG LEU 13 -23.555 -14.940 -1.199 117 HD11 LEU 13 2HD1 LEU 13 -24.880 -15.697 0.787 118 HD12 LEU 13 3HD1 LEU 13 -24.291 -14.313 1.740 119 HD13 LEU 13 1HD1 LEU 13 -25.336 -14.050 0.320 120 HD21 LEU 13 1HD2 LEU 13 -22.521 -12.675 0.654 121 HD22 LEU 13 2HD2 LEU 13 -23.685 -12.471 -0.680 122 HD23 LEU 13 3HD2 LEU 13 -22.026 -12.949 -1.033 Start of MODEL 6 1 H1 PCA 1 HN PCA 1 -6.387 -24.835 -12.341 2 HA PCA 1 HA PCA 1 -5.087 -25.349 -10.105 3 HB2 PCA 1 HB2 PCA 1 -4.746 -22.751 -9.021 4 HB3 PCA 1 HB1 PCA 1 -3.575 -23.626 -10.005 5 HG2 PCA 1 HG2 PCA 1 -5.461 -21.413 -10.903 6 HG3 PCA 1 HG1 PCA 1 -3.829 -21.817 -11.516 7 H LEU 2 HN LEU 2 -6.507 -26.152 -8.691 8 HA LEU 2 HA LEU 2 -9.236 -24.942 -8.297 9 HB2 LEU 2 HB1 LEU 2 -8.035 -27.587 -7.273 10 HB3 LEU 2 HB2 LEU 2 -9.592 -26.973 -6.789 11 HG LEU 2 HG LEU 2 -10.276 -26.892 -9.296 12 HD11 LEU 2 2HD1 LEU 2 -8.027 -27.247 -10.385 13 HD12 LEU 2 3HD1 LEU 2 -7.864 -28.825 -9.574 14 HD13 LEU 2 1HD1 LEU 2 -9.132 -28.560 -10.793 15 HD21 LEU 2 1HD2 LEU 2 -11.163 -28.563 -7.650 16 HD22 LEU 2 2HD2 LEU 2 -9.768 -29.628 -7.943 17 HD23 LEU 2 3HD2 LEU 2 -10.941 -29.304 -9.242 18 H TYR 3 HN TYR 3 -6.596 -25.749 -5.965 19 HA TYR 3 HA TYR 3 -7.934 -23.951 -3.891 20 HB2 TYR 3 HB1 TYR 3 -7.154 -26.298 -3.267 21 HB3 TYR 3 HB2 TYR 3 -5.505 -25.817 -3.572 22 HD1 TYR 3 HD2 TYR 3 -8.416 -25.433 -1.294 23 HD2 TYR 3 HD1 TYR 3 -4.346 -24.227 -1.986 24 HE1 TYR 3 HE2 TYR 3 -8.265 -24.605 1.013 25 HE2 TYR 3 HE1 TYR 3 -4.209 -23.395 0.330 26 HH TYR 3 HH TYR 3 -6.924 -23.793 2.581 27 H GLU 4 HN GLU 4 -7.352 -21.902 -3.914 28 HA GLU 4 HA GLU 4 -4.433 -21.053 -4.296 29 HB2 GLU 4 HB1 GLU 4 -6.817 -19.824 -5.801 30 HB3 GLU 4 HB2 GLU 4 -5.299 -18.978 -5.596 31 HG2 GLU 4 HG1 GLU 4 -5.459 -21.733 -6.984 32 HG3 GLU 4 HG2 GLU 4 -5.610 -20.206 -7.837 33 H ASN 5 HN ASN 5 -7.616 -19.544 -3.479 34 HA ASN 5 HA ASN 5 -6.341 -18.484 -0.892 35 HB2 ASN 5 HB1 ASN 5 -8.021 -16.839 -2.886 36 HB3 ASN 5 HB2 ASN 5 -7.733 -16.326 -1.244 37 HD21 ASN 5 2HD2 ASN 5 -5.580 -15.622 -0.658 38 HD22 ASN 5 1HD2 ASN 5 -4.391 -15.241 -2.014 39 H LYS 6 HN LYS 6 -7.447 -19.150 0.783 40 HA LYS 6 HA LYS 6 -10.257 -20.163 0.577 41 HB2 LYS 6 HB2 LYS 6 -10.025 -21.088 2.727 42 HB3 LYS 6 HB1 LYS 6 -8.660 -21.537 1.755 43 HG2 LYS 6 HG1 LYS 6 -8.549 -19.351 3.953 44 HG3 LYS 6 HG2 LYS 6 -8.279 -21.050 4.254 45 HD2 LYS 6 HD1 LYS 6 -6.336 -21.087 2.662 46 HD3 LYS 6 HD2 LYS 6 -6.508 -19.386 2.333 47 HE2 LYS 6 HE2 LYS 6 -5.991 -20.501 5.184 48 HE3 LYS 6 HE1 LYS 6 -4.697 -20.134 4.054 49 HZ1 LYS 6 HZ1 LYS 6 -5.169 -18.156 5.483 50 HZ2 LYS 6 HZ2 LYS 6 -6.734 -18.097 4.964 51 HZ3 LYS 6 HZ3 LYS 6 -5.516 -17.786 3.921 52 HA PRO 7 HA PRO 7 -11.705 -16.010 2.049 53 HB2 PRO 7 HB1 PRO 7 -14.435 -16.306 1.772 54 HB3 PRO 7 HB2 PRO 7 -13.313 -16.081 0.422 55 HG2 PRO 7 HG1 PRO 7 -14.476 -18.713 1.465 56 HG3 PRO 7 HG2 PRO 7 -14.407 -18.151 -0.219 57 HD2 PRO 7 HD2 PRO 7 -12.540 -19.907 0.827 58 HD3 PRO 7 HD1 PRO 7 -12.065 -18.696 -0.404 59 H ARG 8 HN ARG 8 -11.221 -15.800 4.124 60 HA ARG 8 HA ARG 8 -12.506 -17.394 6.325 61 HB2 ARG 8 HB2 ARG 8 -10.023 -16.783 6.184 62 HB3 ARG 8 HB1 ARG 8 -10.456 -15.122 6.506 63 HG2 ARG 8 HG2 ARG 8 -9.766 -15.877 8.593 64 HG3 ARG 8 HG1 ARG 8 -11.513 -15.946 8.758 65 HD2 ARG 8 HD1 ARG 8 -11.449 -18.456 8.311 66 HD3 ARG 8 HD2 ARG 8 -9.681 -18.377 8.125 67 HE ARG 8 HE ARG 8 -10.110 -17.141 10.651 68 HH11 ARG 8 2HH1 ARG 8 -10.945 -20.278 9.391 69 HH12 ARG 8 1HH1 ARG 8 -10.926 -21.022 11.062 70 HH21 ARG 8 1HH2 ARG 8 -10.091 -18.021 12.517 71 HH22 ARG 8 2HH2 ARG 8 -10.459 -19.788 12.732 72 H ARG 9 HN ARG 9 -12.515 -13.854 5.613 73 HA ARG 9 HA ARG 9 -14.706 -13.395 7.634 74 HB2 ARG 9 HB1 ARG 9 -14.520 -11.046 7.202 75 HB3 ARG 9 HB2 ARG 9 -12.932 -11.712 7.457 76 HG2 ARG 9 HG2 ARG 9 -12.610 -11.641 4.838 77 HG3 ARG 9 HG1 ARG 9 -14.172 -10.857 4.775 78 HD2 ARG 9 HD2 ARG 9 -12.652 -9.086 4.609 79 HD3 ARG 9 HD1 ARG 9 -13.284 -8.959 6.257 80 HE ARG 9 HE ARG 9 -10.896 -10.555 6.496 81 HH11 ARG 9 2HH1 ARG 9 -11.587 -7.322 5.389 82 HH12 ARG 9 1HH1 ARG 9 -9.911 -6.738 5.832 83 HH21 ARG 9 2HH2 ARG 9 -9.006 -9.844 6.992 84 HH22 ARG 9 1HH2 ARG 9 -8.542 -8.111 6.697 85 HA PRO 10 HA PRO 10 -18.012 -14.059 4.609 86 HB2 PRO 10 HB2 PRO 10 -20.193 -12.814 5.723 87 HB3 PRO 10 HB1 PRO 10 -19.400 -14.233 6.426 88 HG2 PRO 10 HG2 PRO 10 -19.013 -11.300 7.210 89 HG3 PRO 10 HG1 PRO 10 -19.303 -12.686 8.287 90 HD2 PRO 10 HD2 PRO 10 -16.757 -11.678 7.798 91 HD3 PRO 10 HD1 PRO 10 -17.031 -13.418 8.125 92 H TYR 11 HN TYR 11 -17.418 -13.168 2.718 93 HA TYR 11 HA TYR 11 -18.677 -10.514 1.936 94 HB2 TYR 11 HB2 TYR 11 -16.801 -9.532 0.908 95 HB3 TYR 11 HB1 TYR 11 -16.395 -9.905 2.550 96 HD1 TYR 11 HD2 TYR 11 -14.865 -11.947 3.010 97 HD2 TYR 11 HD1 TYR 11 -15.396 -10.347 -0.924 98 HE1 TYR 11 HE2 TYR 11 -12.781 -13.056 2.286 99 HE2 TYR 11 HE1 TYR 11 -13.323 -11.454 -1.653 100 HH TYR 11 HH TYR 11 -11.584 -12.713 -1.037 101 H ILE 12 HN ILE 12 -16.845 -13.165 0.303 102 HA ILE 12 HA ILE 12 -18.835 -12.990 -1.988 103 HB ILE 12 HB ILE 12 -17.527 -14.722 -3.145 104 HG12 ILE 12 1HG1 ILE 12 -15.133 -14.240 -1.281 105 HG13 ILE 12 2HG1 ILE 12 -16.239 -15.558 -0.969 106 HG21 ILE 12 2HG2 ILE 12 -17.289 -12.302 -3.690 107 HG22 ILE 12 3HG2 ILE 12 -15.968 -12.144 -2.517 108 HG23 ILE 12 1HG2 ILE 12 -15.763 -13.161 -3.958 109 HD11 ILE 12 1HD1 ILE 12 -14.342 -16.411 -2.298 110 HD12 ILE 12 2HD1 ILE 12 -15.834 -16.541 -3.255 111 HD13 ILE 12 3HD1 ILE 12 -14.660 -15.247 -3.605 112 H LEU 13 HN LEU 13 -20.633 -14.092 -1.924 113 HA LEU 13 HA LEU 13 -21.020 -16.438 -0.055 114 HB2 LEU 13 HB1 LEU 13 -22.626 -14.408 -0.217 115 HB3 LEU 13 HB2 LEU 13 -23.032 -14.951 -1.832 116 HG LEU 13 HG LEU 13 -23.774 -17.216 -0.729 117 HD11 LEU 13 2HD1 LEU 13 -24.436 -17.084 1.695 118 HD12 LEU 13 3HD1 LEU 13 -22.681 -16.886 1.530 119 HD13 LEU 13 1HD1 LEU 13 -23.707 -15.464 1.833 120 HD21 LEU 13 1HD2 LEU 13 -26.019 -16.260 -0.119 121 HD22 LEU 13 2HD2 LEU 13 -25.389 -15.519 -1.602 122 HD23 LEU 13 3HD2 LEU 13 -25.324 -14.619 -0.067 Start of MODEL 7 1 H1 PCA 1 HN PCA 1 -1.909 -28.234 -8.618 2 HA PCA 1 HA PCA 1 -2.819 -27.967 -6.153 3 HB2 PCA 1 HB2 PCA 1 -2.003 -25.318 -5.533 4 HB3 PCA 1 HB1 PCA 1 -1.134 -26.804 -5.121 5 HG2 PCA 1 HG2 PCA 1 -0.537 -24.880 -7.404 6 HG3 PCA 1 HG1 PCA 1 0.598 -25.905 -6.472 7 H LEU 2 HN LEU 2 -4.955 -27.659 -6.275 8 HA LEU 2 HA LEU 2 -6.190 -25.778 -8.274 9 HB2 LEU 2 HB2 LEU 2 -7.471 -27.854 -6.393 10 HB3 LEU 2 HB1 LEU 2 -8.381 -26.728 -7.362 11 HG LEU 2 HG LEU 2 -7.164 -27.644 -9.468 12 HD11 LEU 2 1HD2 LEU 2 -5.335 -28.997 -8.376 13 HD12 LEU 2 2HD2 LEU 2 -6.395 -30.036 -9.329 14 HD13 LEU 2 3HD2 LEU 2 -6.551 -30.011 -7.557 15 HD21 LEU 2 2HD1 LEU 2 -9.106 -29.480 -7.909 16 HD22 LEU 2 3HD1 LEU 2 -8.815 -29.514 -9.665 17 HD23 LEU 2 1HD1 LEU 2 -9.570 -28.094 -8.925 18 H TYR 3 HN TYR 3 -6.479 -26.016 -4.683 19 HA TYR 3 HA TYR 3 -7.800 -23.296 -4.620 20 HB2 TYR 3 HB1 TYR 3 -8.308 -23.638 -2.333 21 HB3 TYR 3 HB2 TYR 3 -8.755 -25.073 -3.192 22 HD1 TYR 3 HD1 TYR 3 -6.484 -23.653 -0.636 23 HD2 TYR 3 HD2 TYR 3 -7.455 -27.236 -2.809 24 HE1 TYR 3 HE1 TYR 3 -5.114 -24.973 0.919 25 HE2 TYR 3 HE2 TYR 3 -6.070 -28.546 -1.244 26 HH TYR 3 HH TYR 3 -4.262 -26.989 1.374 27 H GLU 4 HN GLU 4 -6.907 -21.471 -3.855 28 HA GLU 4 HA GLU 4 -4.030 -21.479 -2.787 29 HB2 GLU 4 HB1 GLU 4 -4.167 -20.974 -5.281 30 HB3 GLU 4 HB2 GLU 4 -5.085 -19.523 -4.921 31 HG2 GLU 4 HG1 GLU 4 -3.065 -18.662 -3.549 32 HG3 GLU 4 HG2 GLU 4 -2.190 -20.136 -3.976 33 H ASN 5 HN ASN 5 -6.637 -19.035 -3.260 34 HA ASN 5 HA ASN 5 -6.079 -17.933 -0.476 35 HB2 ASN 5 HB2 ASN 5 -7.949 -16.899 -2.707 36 HB3 ASN 5 HB1 ASN 5 -7.814 -16.181 -1.123 37 HD21 ASN 5 2HD2 ASN 5 -6.059 -16.600 -4.138 38 HD22 ASN 5 1HD2 ASN 5 -4.819 -15.326 -3.696 39 H LYS 6 HN LYS 6 -7.155 -18.671 1.224 40 HA LYS 6 HA LYS 6 -9.753 -20.235 0.966 41 HB2 LYS 6 HB1 LYS 6 -7.911 -19.755 3.378 42 HB3 LYS 6 HB2 LYS 6 -9.436 -20.611 3.477 43 HG2 LYS 6 HG1 LYS 6 -8.589 -22.371 1.836 44 HG3 LYS 6 HG2 LYS 6 -7.082 -21.496 1.700 45 HD2 LYS 6 HD2 LYS 6 -6.510 -23.166 3.208 46 HD3 LYS 6 HD1 LYS 6 -6.748 -21.787 4.266 47 HE2 LYS 6 HE1 LYS 6 -9.107 -22.672 4.835 48 HE3 LYS 6 HE2 LYS 6 -8.849 -24.029 3.737 49 HZ1 LYS 6 HZ1 LYS 6 -8.234 -24.672 6.062 50 HZ2 LYS 6 HZ2 LYS 6 -6.890 -24.716 5.126 51 HZ3 LYS 6 HZ3 LYS 6 -7.114 -23.467 6.153 52 HA PRO 7 HA PRO 7 -11.762 -16.200 2.149 53 HB2 PRO 7 HB2 PRO 7 -14.423 -16.877 1.912 54 HB3 PRO 7 HB1 PRO 7 -13.336 -16.610 0.540 55 HG2 PRO 7 HG1 PRO 7 -14.140 -19.287 1.792 56 HG3 PRO 7 HG2 PRO 7 -14.146 -18.851 0.068 57 HD2 PRO 7 HD2 PRO 7 -12.061 -20.255 1.226 58 HD3 PRO 7 HD1 PRO 7 -11.752 -19.091 -0.100 59 H ARG 8 HN ARG 8 -11.110 -15.979 4.211 60 HA ARG 8 HA ARG 8 -12.342 -17.445 6.514 61 HB2 ARG 8 HB2 ARG 8 -9.876 -16.809 6.282 62 HB3 ARG 8 HB1 ARG 8 -10.318 -15.135 6.521 63 HG2 ARG 8 HG2 ARG 8 -9.597 -15.765 8.672 64 HG3 ARG 8 HG1 ARG 8 -11.327 -15.853 8.828 65 HD2 ARG 8 HD1 ARG 8 -10.557 -17.802 9.925 66 HD3 ARG 8 HD2 ARG 8 -11.164 -18.420 8.382 67 HE ARG 8 HE ARG 8 -8.250 -17.766 8.236 68 HH11 ARG 8 2HH2 ARG 8 -10.404 -20.214 9.441 69 HH12 ARG 8 1HH2 ARG 8 -9.088 -21.483 9.455 70 HH21 ARG 8 2HH1 ARG 8 -6.769 -19.222 8.272 71 HH22 ARG 8 1HH1 ARG 8 -7.124 -20.915 8.837 72 H ARG 9 HN ARG 9 -12.394 -13.960 5.647 73 HA ARG 9 HA ARG 9 -14.633 -13.441 7.606 74 HB2 ARG 9 HB1 ARG 9 -14.472 -11.136 7.170 75 HB3 ARG 9 HB2 ARG 9 -12.903 -11.749 7.587 76 HG2 ARG 9 HG2 ARG 9 -13.768 -11.096 4.690 77 HG3 ARG 9 HG1 ARG 9 -13.118 -9.895 5.761 78 HD2 ARG 9 HD2 ARG 9 -11.528 -12.409 4.934 79 HD3 ARG 9 HD1 ARG 9 -11.487 -10.935 4.037 80 HE ARG 9 HE ARG 9 -10.338 -11.368 6.840 81 HH11 ARG 9 1HH2 ARG 9 -10.787 -9.084 4.244 82 HH12 ARG 9 2HH2 ARG 9 -9.468 -7.995 4.888 83 HH21 ARG 9 2HH1 ARG 9 -8.844 -10.104 7.529 84 HH22 ARG 9 1HH1 ARG 9 -8.447 -8.558 6.657 85 HA PRO 10 HA PRO 10 -17.613 -14.326 4.221 86 HB2 PRO 10 HB2 PRO 10 -19.623 -12.756 5.893 87 HB3 PRO 10 HB1 PRO 10 -19.792 -14.349 5.133 88 HG2 PRO 10 HG1 PRO 10 -19.295 -14.210 7.797 89 HG3 PRO 10 HG2 PRO 10 -18.401 -15.403 6.827 90 HD2 PRO 10 HD1 PRO 10 -17.410 -12.644 7.763 91 HD3 PRO 10 HD2 PRO 10 -16.598 -14.242 7.860 92 H TYR 11 HN TYR 11 -17.431 -13.310 2.364 93 HA TYR 11 HA TYR 11 -18.494 -10.477 2.002 94 HB2 TYR 11 HB2 TYR 11 -16.663 -9.685 0.667 95 HB3 TYR 11 HB1 TYR 11 -16.143 -10.116 2.262 96 HD1 TYR 11 HD1 TYR 11 -15.967 -11.147 -1.344 97 HD2 TYR 11 HD2 TYR 11 -14.393 -11.791 2.595 98 HE1 TYR 11 HE1 TYR 11 -14.154 -12.510 -2.289 99 HE2 TYR 11 HE2 TYR 11 -12.573 -13.158 1.643 100 HH TYR 11 HH TYR 11 -12.313 -13.693 -1.855 101 H ILE 12 HN ILE 12 -17.463 -13.312 0.032 102 HA ILE 12 HA ILE 12 -19.459 -12.453 -2.079 103 HB ILE 12 HB ILE 12 -17.213 -13.021 -2.775 104 HG12 ILE 12 2HG1 ILE 12 -19.132 -15.021 -4.085 105 HG13 ILE 12 1HG1 ILE 12 -19.413 -13.300 -4.203 106 HG21 ILE 12 2HG2 ILE 12 -16.617 -14.971 -1.280 107 HG22 ILE 12 3HG2 ILE 12 -16.347 -15.338 -2.991 108 HG23 ILE 12 1HG2 ILE 12 -17.769 -15.998 -2.162 109 HD11 ILE 12 1HD1 ILE 12 -17.154 -12.928 -5.275 110 HD12 ILE 12 2HD1 ILE 12 -16.848 -14.684 -5.225 111 HD13 ILE 12 3HD1 ILE 12 -18.183 -14.039 -6.204 112 H LEU 13 HN LEU 13 -21.383 -12.712 -1.084 113 HA LEU 13 HA LEU 13 -22.216 -15.346 0.083 114 HB2 LEU 13 HB1 LEU 13 -24.229 -14.305 0.835 115 HB3 LEU 13 HB2 LEU 13 -22.807 -13.423 1.298 116 HG LEU 13 HG LEU 13 -23.361 -11.749 -0.657 117 HD11 LEU 13 1HD2 LEU 13 -26.139 -13.103 -0.391 118 HD12 LEU 13 2HD2 LEU 13 -25.131 -13.096 -1.851 119 HD13 LEU 13 3HD2 LEU 13 -25.806 -11.578 -1.253 120 HD21 LEU 13 2HD1 LEU 13 -25.256 -11.950 1.783 121 HD22 LEU 13 3HD1 LEU 13 -23.637 -11.212 1.786 122 HD23 LEU 13 1HD1 LEU 13 -24.938 -10.481 0.828 Start of MODEL 8 1 H1 PCA 1 HN PCA 1 5.446 -23.526 -6.094 2 HA PCA 1 HA PCA 1 2.756 -22.841 -5.892 3 HB2 PCA 1 HB2 PCA 1 2.976 -25.049 -3.781 4 HB3 PCA 1 HB1 PCA 1 1.554 -24.558 -4.723 5 HG2 PCA 1 HG2 PCA 1 2.357 -25.758 -6.696 6 HG3 PCA 1 HG1 PCA 1 3.152 -26.754 -5.438 7 H LEU 2 HN LEU 2 2.603 -21.063 -4.712 8 HA LEU 2 HA LEU 2 3.959 -20.787 -1.987 9 HB2 LEU 2 HB1 LEU 2 4.299 -18.772 -4.279 10 HB3 LEU 2 HB2 LEU 2 4.645 -18.374 -2.615 11 HG LEU 2 HG LEU 2 6.077 -20.697 -4.040 12 HD11 LEU 2 2HD1 LEU 2 7.970 -19.119 -4.441 13 HD12 LEU 2 3HD1 LEU 2 6.516 -18.576 -5.295 14 HD13 LEU 2 1HD1 LEU 2 7.017 -17.762 -3.792 15 HD21 LEU 2 1HD2 LEU 2 7.799 -20.393 -2.250 16 HD22 LEU 2 2HD2 LEU 2 6.229 -20.740 -1.513 17 HD23 LEU 2 3HD2 LEU 2 6.859 -19.074 -1.515 18 H TYR 3 HN TYR 3 1.727 -18.956 -4.183 19 HA TYR 3 HA TYR 3 0.283 -17.888 -1.771 20 HB2 TYR 3 HB2 TYR 3 -0.963 -16.481 -3.221 21 HB3 TYR 3 HB1 TYR 3 0.705 -16.377 -3.674 22 HD1 TYR 3 HD1 TYR 3 1.471 -17.321 -5.919 23 HD2 TYR 3 HD2 TYR 3 -2.675 -17.414 -4.766 24 HE1 TYR 3 HE1 TYR 3 0.825 -17.867 -8.236 25 HE2 TYR 3 HE2 TYR 3 -3.300 -17.948 -7.077 26 HH TYR 3 HH TYR 3 -2.567 -18.387 -9.134 27 H GLU 4 HN GLU 4 -1.679 -18.490 -1.015 28 HA GLU 4 HA GLU 4 -3.422 -20.383 -2.613 29 HB2 GLU 4 HB1 GLU 4 -3.852 -21.925 -0.818 30 HB3 GLU 4 HB2 GLU 4 -2.176 -21.945 -1.316 31 HG2 GLU 4 HG1 GLU 4 -1.492 -20.715 0.776 32 HG3 GLU 4 HG2 GLU 4 -3.176 -20.586 1.286 33 H ASN 5 HN ASN 5 -5.262 -19.412 -2.852 34 HA ASN 5 HA ASN 5 -6.321 -17.417 -0.836 35 HB2 ASN 5 HB2 ASN 5 -7.296 -18.173 -3.655 36 HB3 ASN 5 HB1 ASN 5 -8.135 -17.041 -2.627 37 HD21 ASN 5 1HD2 ASN 5 -7.172 -14.958 -2.238 38 HD22 ASN 5 2HD2 ASN 5 -5.810 -14.406 -3.347 39 H LYS 6 HN LYS 6 -7.645 -17.989 0.716 40 HA LYS 6 HA LYS 6 -9.790 -20.148 0.344 41 HB2 LYS 6 HB2 LYS 6 -7.816 -19.911 2.687 42 HB3 LYS 6 HB1 LYS 6 -9.284 -20.841 2.791 43 HG2 LYS 6 HG1 LYS 6 -7.104 -21.443 0.685 44 HG3 LYS 6 HG2 LYS 6 -7.071 -22.092 2.309 45 HD2 LYS 6 HD1 LYS 6 -9.322 -23.172 1.984 46 HD3 LYS 6 HD2 LYS 6 -9.413 -22.590 0.336 47 HE2 LYS 6 HE1 LYS 6 -7.118 -24.422 1.387 48 HE3 LYS 6 HE2 LYS 6 -8.626 -25.065 0.752 49 HZ1 LYS 6 HZ1 LYS 6 -6.760 -23.286 -0.814 50 HZ2 LYS 6 HZ2 LYS 6 -6.929 -24.904 -1.053 51 HZ3 LYS 6 HZ3 LYS 6 -8.169 -23.875 -1.402 52 HA PRO 7 HA PRO 7 -11.877 -16.354 2.014 53 HB2 PRO 7 HB1 PRO 7 -14.353 -18.142 2.063 54 HB3 PRO 7 HB2 PRO 7 -14.175 -16.492 1.434 55 HG2 PRO 7 HG2 PRO 7 -14.204 -18.570 -0.309 56 HG3 PRO 7 HG1 PRO 7 -12.999 -17.280 -0.542 57 HD2 PRO 7 HD1 PRO 7 -12.559 -20.020 0.785 58 HD3 PRO 7 HD2 PRO 7 -11.581 -19.200 -0.476 59 H ARG 8 HN ARG 8 -12.153 -15.569 3.989 60 HA ARG 8 HA ARG 8 -12.808 -17.402 6.367 61 HB2 ARG 8 HB1 ARG 8 -10.320 -16.923 6.114 62 HB3 ARG 8 HB2 ARG 8 -10.637 -15.221 6.408 63 HG2 ARG 8 HG1 ARG 8 -11.644 -15.898 8.717 64 HG3 ARG 8 HG2 ARG 8 -11.250 -17.562 8.335 65 HD2 ARG 8 HD2 ARG 8 -9.415 -16.930 9.695 66 HD3 ARG 8 HD1 ARG 8 -8.762 -16.851 8.089 67 HE ARG 8 HE ARG 8 -8.677 -14.409 8.166 68 HH11 ARG 8 2HH1 ARG 8 -10.100 -15.653 11.091 69 HH12 ARG 8 1HH1 ARG 8 -9.838 -14.076 11.978 70 HH21 ARG 8 1HH2 ARG 8 -8.379 -12.645 9.214 71 HH22 ARG 8 2HH2 ARG 8 -8.930 -12.462 10.940 72 H ARG 9 HN ARG 9 -12.588 -13.858 5.660 73 HA ARG 9 HA ARG 9 -14.777 -13.280 7.617 74 HB2 ARG 9 HB2 ARG 9 -14.452 -10.955 7.111 75 HB3 ARG 9 HB1 ARG 9 -12.900 -11.714 7.327 76 HG2 ARG 9 HG1 ARG 9 -12.707 -11.757 4.686 77 HG3 ARG 9 HG2 ARG 9 -14.194 -10.826 4.682 78 HD2 ARG 9 HD1 ARG 9 -12.539 -9.157 4.443 79 HD3 ARG 9 HD2 ARG 9 -13.056 -9.021 6.093 80 HE ARG 9 HE ARG 9 -10.928 -9.902 6.913 81 HH11 ARG 9 1HH1 ARG 9 -10.947 -9.837 3.425 82 HH12 ARG 9 2HH1 ARG 9 -9.124 -9.951 3.349 83 HH21 ARG 9 2HH2 ARG 9 -8.866 -10.005 6.774 84 HH22 ARG 9 1HH2 ARG 9 -8.027 -10.068 5.160 85 HA PRO 10 HA PRO 10 -18.212 -13.785 4.707 86 HB2 PRO 10 HB1 PRO 10 -20.248 -12.297 5.790 87 HB3 PRO 10 HB2 PRO 10 -19.559 -13.733 6.563 88 HG2 PRO 10 HG1 PRO 10 -18.907 -10.802 7.156 89 HG3 PRO 10 HG2 PRO 10 -19.286 -12.090 8.323 90 HD2 PRO 10 HD2 PRO 10 -16.680 -11.334 7.719 91 HD3 PRO 10 HD1 PRO 10 -17.087 -13.021 8.163 92 H TYR 11 HN TYR 11 -17.478 -13.037 2.786 93 HA TYR 11 HA TYR 11 -18.554 -10.350 1.838 94 HB2 TYR 11 HB1 TYR 11 -16.608 -9.580 0.769 95 HB3 TYR 11 HB2 TYR 11 -16.231 -9.895 2.429 96 HD1 TYR 11 HD1 TYR 11 -14.870 -12.033 2.998 97 HD2 TYR 11 HD2 TYR 11 -15.272 -10.595 -1.012 98 HE1 TYR 11 HE1 TYR 11 -12.871 -13.313 2.352 99 HE2 TYR 11 HE2 TYR 11 -13.275 -11.888 -1.670 100 HH TYR 11 HH TYR 11 -11.458 -13.819 0.690 101 H ILE 12 HN ILE 12 -16.934 -13.218 0.354 102 HA ILE 12 HA ILE 12 -18.931 -13.024 -1.932 103 HB ILE 12 HB ILE 12 -17.752 -14.880 -3.019 104 HG12 ILE 12 1HG1 ILE 12 -15.303 -14.480 -1.209 105 HG13 ILE 12 2HG1 ILE 12 -16.490 -15.705 -0.822 106 HG21 ILE 12 2HG2 ILE 12 -16.015 -12.388 -2.520 107 HG22 ILE 12 3HG2 ILE 12 -15.897 -13.478 -3.916 108 HG23 ILE 12 1HG2 ILE 12 -17.359 -12.508 -3.674 109 HD11 ILE 12 1HD1 ILE 12 -14.941 -15.611 -3.494 110 HD12 ILE 12 2HD1 ILE 12 -14.682 -16.741 -2.149 111 HD13 ILE 12 3HD1 ILE 12 -16.195 -16.807 -3.073 112 H LEU 13 HN LEU 13 -20.795 -13.997 -1.789 113 HA LEU 13 HA LEU 13 -21.306 -16.222 0.195 114 HB2 LEU 13 HB2 LEU 13 -22.777 -14.100 -0.044 115 HB3 LEU 13 HB1 LEU 13 -23.244 -14.690 -1.626 116 HG LEU 13 HG LEU 13 -24.114 -16.847 -0.407 117 HD11 LEU 13 2HD1 LEU 13 -22.966 -16.486 1.820 118 HD12 LEU 13 3HD1 LEU 13 -23.892 -14.987 2.068 119 HD13 LEU 13 1HD1 LEU 13 -24.727 -16.559 2.017 120 HD21 LEU 13 1HD2 LEU 13 -25.481 -14.126 0.150 121 HD22 LEU 13 2HD2 LEU 13 -25.628 -15.090 -1.339 122 HD23 LEU 13 3HD2 LEU 13 -26.281 -15.718 0.186 Start of MODEL 9 1 H1 PCA 1 HN PCA 1 -5.664 -24.588 -9.275 2 HA PCA 1 HA PCA 1 -5.141 -23.040 -11.274 3 HB2 PCA 1 HB2 PCA 1 -5.273 -24.478 -13.049 4 HB3 PCA 1 HB1 PCA 1 -6.936 -23.924 -13.289 5 HG2 PCA 1 HG2 PCA 1 -6.272 -26.606 -12.711 6 HG3 PCA 1 HG1 PCA 1 -7.830 -25.901 -12.190 7 H LEU 2 HN LEU 2 -8.617 -23.914 -10.847 8 HA LEU 2 HA LEU 2 -9.398 -20.999 -11.007 9 HB2 LEU 2 HB2 LEU 2 -10.732 -22.922 -12.083 10 HB3 LEU 2 HB1 LEU 2 -11.183 -23.434 -10.473 11 HG LEU 2 HG LEU 2 -12.220 -21.034 -10.156 12 HD11 LEU 2 1HD2 LEU 2 -11.958 -21.005 -13.249 13 HD12 LEU 2 2HD2 LEU 2 -12.873 -19.842 -12.264 14 HD13 LEU 2 3HD2 LEU 2 -11.108 -19.903 -12.141 15 HD21 LEU 2 2HD1 LEU 2 -14.322 -21.706 -11.334 16 HD22 LEU 2 3HD1 LEU 2 -13.601 -23.096 -10.503 17 HD23 LEU 2 1HD1 LEU 2 -13.439 -22.937 -12.270 18 H TYR 3 HN TYR 3 -9.604 -23.486 -8.402 19 HA TYR 3 HA TYR 3 -10.233 -21.296 -6.369 20 HB2 TYR 3 HB2 TYR 3 -11.618 -23.426 -6.410 21 HB3 TYR 3 HB1 TYR 3 -10.201 -24.352 -5.989 22 HD1 TYR 3 HD2 TYR 3 -12.709 -21.892 -4.761 23 HD2 TYR 3 HD1 TYR 3 -9.247 -24.192 -3.656 24 HE1 TYR 3 HE2 TYR 3 -13.179 -21.468 -2.389 25 HE2 TYR 3 HE1 TYR 3 -9.725 -23.752 -1.279 26 HH TYR 3 HH TYR 3 -12.621 -21.923 -0.315 27 H GLU 4 HN GLU 4 -8.594 -20.396 -5.360 28 HA GLU 4 HA GLU 4 -6.101 -21.996 -4.592 29 HB2 GLU 4 HB2 GLU 4 -5.761 -20.650 -6.737 30 HB3 GLU 4 HB1 GLU 4 -5.989 -19.172 -5.819 31 HG2 GLU 4 HG2 GLU 4 -3.943 -19.809 -4.383 32 HG3 GLU 4 HG1 GLU 4 -3.760 -21.283 -5.339 33 H ASN 5 HN ASN 5 -7.401 -18.659 -3.985 34 HA ASN 5 HA ASN 5 -6.555 -18.855 -1.135 35 HB2 ASN 5 HB1 ASN 5 -7.261 -16.572 -0.848 36 HB3 ASN 5 HB2 ASN 5 -6.304 -16.745 -2.288 37 HD21 ASN 5 1HD2 ASN 5 -9.629 -16.213 -1.185 38 HD22 ASN 5 2HD2 ASN 5 -10.105 -15.407 -2.767 39 H LYS 6 HN LYS 6 -7.694 -19.278 0.640 40 HA LYS 6 HA LYS 6 -10.564 -20.242 0.444 41 HB2 LYS 6 HB2 LYS 6 -8.530 -20.322 2.750 42 HB3 LYS 6 HB1 LYS 6 -10.187 -20.858 2.905 43 HG2 LYS 6 HG1 LYS 6 -9.850 -22.625 1.151 44 HG3 LYS 6 HG2 LYS 6 -8.186 -22.107 0.915 45 HD2 LYS 6 HD1 LYS 6 -7.659 -22.622 3.325 46 HD3 LYS 6 HD2 LYS 6 -9.305 -23.118 3.636 47 HE2 LYS 6 HE2 LYS 6 -7.469 -24.501 1.533 48 HE3 LYS 6 HE1 LYS 6 -7.504 -24.973 3.225 49 HZ1 LYS 6 HZ1 LYS 6 -9.098 -26.353 1.917 50 HZ2 LYS 6 HZ2 LYS 6 -9.935 -25.021 1.433 51 HZ3 LYS 6 HZ3 LYS 6 -9.937 -25.460 3.010 52 HA PRO 7 HA PRO 7 -11.667 -15.999 2.016 53 HB2 PRO 7 HB1 PRO 7 -14.433 -16.153 1.982 54 HB3 PRO 7 HB2 PRO 7 -13.423 -15.981 0.539 55 HG2 PRO 7 HG2 PRO 7 -14.618 -18.554 1.690 56 HG3 PRO 7 HG1 PRO 7 -14.671 -17.995 0.003 57 HD2 PRO 7 HD2 PRO 7 -12.808 -19.841 0.895 58 HD3 PRO 7 HD1 PRO 7 -12.380 -18.662 -0.386 59 H ARG 8 HN ARG 8 -11.294 -15.499 4.045 60 HA ARG 8 HA ARG 8 -12.258 -17.160 6.363 61 HB2 ARG 8 HB2 ARG 8 -9.884 -16.354 6.079 62 HB3 ARG 8 HB1 ARG 8 -10.413 -14.702 6.365 63 HG2 ARG 8 HG2 ARG 8 -11.241 -15.416 8.685 64 HG3 ARG 8 HG1 ARG 8 -10.693 -17.061 8.354 65 HD2 ARG 8 HD2 ARG 8 -8.312 -16.232 8.077 66 HD3 ARG 8 HD1 ARG 8 -8.847 -14.569 8.417 67 HE ARG 8 HE ARG 8 -9.843 -16.057 10.639 68 HH11 ARG 8 2HH2 ARG 8 -6.656 -15.532 9.330 69 HH12 ARG 8 1HH2 ARG 8 -5.876 -15.729 10.973 70 HH21 ARG 8 1HH1 ARG 8 -8.920 -16.260 12.481 71 HH22 ARG 8 2HH1 ARG 8 -7.116 -16.115 12.657 72 H ARG 9 HN ARG 9 -12.589 -13.615 5.700 73 HA ARG 9 HA ARG 9 -14.848 -13.446 7.696 74 HB2 ARG 9 HB2 ARG 9 -14.808 -11.075 7.458 75 HB3 ARG 9 HB1 ARG 9 -13.174 -11.642 7.633 76 HG2 ARG 9 HG1 ARG 9 -12.949 -11.401 5.031 77 HG3 ARG 9 HG2 ARG 9 -14.504 -10.598 5.040 78 HD2 ARG 9 HD1 ARG 9 -12.070 -9.635 6.697 79 HD3 ARG 9 HD2 ARG 9 -12.390 -9.114 5.038 80 HE ARG 9 HE ARG 9 -14.834 -8.577 6.479 81 HH11 ARG 9 1HH1 ARG 9 -11.542 -7.430 6.544 82 HH12 ARG 9 2HH1 ARG 9 -12.050 -5.788 7.167 83 HH21 ARG 9 2HH2 ARG 9 -15.368 -6.693 7.184 84 HH22 ARG 9 1HH2 ARG 9 -14.114 -5.413 7.503 85 HA PRO 10 HA PRO 10 -18.060 -14.151 4.591 86 HB2 PRO 10 HB1 PRO 10 -20.318 -13.011 5.668 87 HB3 PRO 10 HB2 PRO 10 -19.492 -14.416 6.359 88 HG2 PRO 10 HG2 PRO 10 -19.231 -11.491 7.221 89 HG3 PRO 10 HG1 PRO 10 -19.505 -12.910 8.258 90 HD2 PRO 10 HD1 PRO 10 -16.984 -11.816 7.880 91 HD3 PRO 10 HD2 PRO 10 -17.204 -13.575 8.133 92 H TYR 11 HN TYR 11 -17.306 -13.159 2.790 93 HA TYR 11 HA TYR 11 -18.673 -10.558 1.965 94 HB2 TYR 11 HB2 TYR 11 -16.775 -9.516 1.042 95 HB3 TYR 11 HB1 TYR 11 -16.437 -9.908 2.695 96 HD1 TYR 11 HD2 TYR 11 -14.805 -11.816 3.220 97 HD2 TYR 11 HD1 TYR 11 -15.351 -10.378 -0.775 98 HE1 TYR 11 HE2 TYR 11 -12.693 -12.901 2.548 99 HE2 TYR 11 HE1 TYR 11 -13.249 -11.464 -1.451 100 HH TYR 11 HH TYR 11 -11.479 -12.646 -0.775 101 H ILE 12 HN ILE 12 -16.716 -13.148 0.377 102 HA ILE 12 HA ILE 12 -18.620 -12.990 -1.990 103 HB ILE 12 HB ILE 12 -17.235 -14.692 -3.110 104 HG12 ILE 12 1HG1 ILE 12 -14.913 -14.155 -1.172 105 HG13 ILE 12 2HG1 ILE 12 -15.995 -15.500 -0.897 106 HG21 ILE 12 2HG2 ILE 12 -15.762 -12.076 -2.438 107 HG22 ILE 12 3HG2 ILE 12 -17.044 -12.268 -3.648 108 HG23 ILE 12 1HG2 ILE 12 -15.490 -13.088 -3.871 109 HD11 ILE 12 1HD1 ILE 12 -14.340 -15.144 -3.481 110 HD12 ILE 12 2HD1 ILE 12 -15.493 -16.467 -3.171 111 HD13 ILE 12 3HD1 ILE 12 -14.037 -16.304 -2.166 112 H LEU 13 HN LEU 13 -20.385 -14.154 -2.016 113 HA LEU 13 HA LEU 13 -20.697 -16.629 -0.253 114 HB2 LEU 13 HB1 LEU 13 -22.817 -14.861 -1.633 115 HB3 LEU 13 HB2 LEU 13 -23.136 -16.406 -0.893 116 HG LEU 13 HG LEU 13 -22.179 -15.464 1.335 117 HD11 LEU 13 1HD2 LEU 13 -21.137 -13.327 0.498 118 HD12 LEU 13 2HD2 LEU 13 -22.422 -12.971 1.655 119 HD13 LEU 13 3HD2 LEU 13 -22.716 -12.760 -0.089 120 HD21 LEU 13 2HD1 LEU 13 -24.611 -15.927 0.926 121 HD22 LEU 13 3HD1 LEU 13 -24.412 -14.471 1.919 122 HD23 LEU 13 1HD1 LEU 13 -24.818 -14.320 0.190 Start of MODEL 10 1 H1 PCA 1 HN PCA 1 -4.347 -11.597 -2.342 2 HA PCA 1 HA PCA 1 -2.193 -13.218 -1.608 3 HB2 PCA 1 HB2 PCA 1 -2.979 -15.013 -0.205 4 HB3 PCA 1 HB1 PCA 1 -4.599 -14.983 -0.922 5 HG2 PCA 1 HG2 PCA 1 -3.468 -13.019 1.137 6 HG3 PCA 1 HG1 PCA 1 -5.125 -13.684 1.000 7 H LEU 2 HN LEU 2 -1.423 -13.918 -3.495 8 HA LEU 2 HA LEU 2 -3.177 -14.649 -5.804 9 HB2 LEU 2 HB2 LEU 2 -0.112 -14.546 -5.567 10 HB3 LEU 2 HB1 LEU 2 -0.953 -15.015 -7.013 11 HG LEU 2 HG LEU 2 -0.146 -12.811 -7.258 12 HD11 LEU 2 2HD1 LEU 2 -3.212 -12.584 -7.060 13 HD12 LEU 2 3HD1 LEU 2 -2.121 -11.609 -8.068 14 HD13 LEU 2 1HD1 LEU 2 -2.320 -13.337 -8.407 15 HD21 LEU 2 1HD2 LEU 2 -1.879 -11.762 -4.943 16 HD22 LEU 2 2HD2 LEU 2 -0.797 -10.828 -5.994 17 HD23 LEU 2 3HD2 LEU 2 -0.114 -12.016 -4.870 18 H TYR 3 HN TYR 3 -0.679 -16.579 -4.033 19 HA TYR 3 HA TYR 3 -1.565 -19.081 -5.466 20 HB2 TYR 3 HB1 TYR 3 0.858 -18.559 -5.013 21 HB3 TYR 3 HB2 TYR 3 0.589 -18.716 -3.299 22 HD1 TYR 3 HD1 TYR 3 0.798 -20.569 -6.530 23 HD2 TYR 3 HD2 TYR 3 0.287 -20.985 -2.277 24 HE1 TYR 3 HE1 TYR 3 1.226 -22.983 -6.707 25 HE2 TYR 3 HE2 TYR 3 0.715 -23.403 -2.474 26 HH TYR 3 HH TYR 3 1.367 -24.921 -5.615 27 H GLU 4 HN GLU 4 -1.457 -18.278 -1.923 28 HA GLU 4 HA GLU 4 -3.367 -20.562 -1.379 29 HB2 GLU 4 HB2 GLU 4 -1.298 -20.110 0.045 30 HB3 GLU 4 HB1 GLU 4 -2.050 -18.625 0.614 31 HG2 GLU 4 HG1 GLU 4 -3.999 -20.036 1.557 32 HG3 GLU 4 HG2 GLU 4 -3.163 -21.495 1.011 33 H ASN 5 HN ASN 5 -5.477 -20.144 -1.704 34 HA ASN 5 HA ASN 5 -6.691 -17.526 -0.678 35 HB2 ASN 5 HB2 ASN 5 -8.186 -17.393 -2.544 36 HB3 ASN 5 HB1 ASN 5 -6.511 -17.349 -3.055 37 HD21 ASN 5 2HD2 ASN 5 -8.093 -17.654 -5.021 38 HD22 ASN 5 1HD2 ASN 5 -8.174 -19.412 -5.567 39 H LYS 6 HN LYS 6 -8.047 -17.805 0.897 40 HA LYS 6 HA LYS 6 -10.017 -20.135 0.937 41 HB2 LYS 6 HB2 LYS 6 -8.154 -19.371 3.273 42 HB3 LYS 6 HB1 LYS 6 -9.614 -20.320 3.485 43 HG2 LYS 6 HG2 LYS 6 -8.720 -22.126 1.970 44 HG3 LYS 6 HG1 LYS 6 -7.249 -21.195 1.708 45 HD2 LYS 6 HD2 LYS 6 -6.728 -21.236 4.164 46 HD3 LYS 6 HD1 LYS 6 -8.177 -22.151 4.516 47 HE2 LYS 6 HE2 LYS 6 -5.903 -23.167 2.641 48 HE3 LYS 6 HE1 LYS 6 -5.893 -23.427 4.376 49 HZ1 LYS 6 HZ1 LYS 6 -6.944 -25.361 3.234 50 HZ2 LYS 6 HZ2 LYS 6 -8.072 -24.629 4.178 51 HZ3 LYS 6 HZ3 LYS 6 -8.096 -24.404 2.556 52 HA PRO 7 HA PRO 7 -12.295 -16.204 1.959 53 HB2 PRO 7 HB2 PRO 7 -14.898 -17.062 1.747 54 HB3 PRO 7 HB1 PRO 7 -13.825 -16.806 0.364 55 HG2 PRO 7 HG2 PRO 7 -14.468 -19.454 1.756 56 HG3 PRO 7 HG1 PRO 7 -14.499 -19.108 0.012 57 HD2 PRO 7 HD2 PRO 7 -12.329 -20.318 1.241 58 HD3 PRO 7 HD1 PRO 7 -12.100 -19.217 -0.154 59 H ARG 8 HN ARG 8 -11.223 -16.420 4.019 60 HA ARG 8 HA ARG 8 -12.654 -17.443 6.412 61 HB2 ARG 8 HB1 ARG 8 -10.243 -15.539 6.155 62 HB3 ARG 8 HB2 ARG 8 -10.885 -16.050 7.700 63 HG2 ARG 8 HG2 ARG 8 -10.431 -18.491 7.120 64 HG3 ARG 8 HG1 ARG 8 -9.798 -17.984 5.570 65 HD2 ARG 8 HD2 ARG 8 -7.849 -18.321 6.870 66 HD3 ARG 8 HD1 ARG 8 -8.019 -16.561 6.802 67 HE ARG 8 HE ARG 8 -9.371 -17.656 9.215 68 HH11 ARG 8 2HH2 ARG 8 -6.182 -16.900 8.034 69 HH12 ARG 8 1HH2 ARG 8 -5.523 -16.715 9.730 70 HH21 ARG 8 1HH1 ARG 8 -8.577 -17.450 11.126 71 HH22 ARG 8 2HH1 ARG 8 -6.829 -17.018 11.377 72 H ARG 9 HN ARG 9 -12.458 -14.150 5.116 73 HA ARG 9 HA ARG 9 -14.230 -12.995 7.290 74 HB2 ARG 9 HB2 ARG 9 -12.272 -11.724 6.419 75 HB3 ARG 9 HB1 ARG 9 -12.909 -11.778 4.789 76 HG2 ARG 9 HG1 ARG 9 -14.879 -10.342 5.520 77 HG3 ARG 9 HG2 ARG 9 -14.233 -10.314 7.164 78 HD2 ARG 9 HD1 ARG 9 -12.100 -9.196 6.297 79 HD3 ARG 9 HD2 ARG 9 -12.764 -9.240 4.648 80 HE ARG 9 HE ARG 9 -14.642 -7.927 6.569 81 HH11 ARG 9 2HH1 ARG 9 -11.810 -7.257 4.640 82 HH12 ARG 9 1HH1 ARG 9 -12.185 -5.468 4.603 83 HH21 ARG 9 1HH2 ARG 9 -15.014 -5.897 6.506 84 HH22 ARG 9 2HH2 ARG 9 -13.912 -4.755 5.618 85 HA PRO 10 HA PRO 10 -17.748 -14.276 4.549 86 HB2 PRO 10 HB2 PRO 10 -19.914 -13.320 5.968 87 HB3 PRO 10 HB1 PRO 10 -18.940 -14.719 6.443 88 HG2 PRO 10 HG1 PRO 10 -18.695 -11.845 7.466 89 HG3 PRO 10 HG2 PRO 10 -18.770 -13.339 8.429 90 HD2 PRO 10 HD1 PRO 10 -16.364 -12.116 7.838 91 HD3 PRO 10 HD2 PRO 10 -16.480 -13.902 7.923 92 H TYR 11 HN TYR 11 -17.028 -13.041 2.839 93 HA TYR 11 HA TYR 11 -18.771 -10.613 2.155 94 HB2 TYR 11 HB1 TYR 11 -16.986 -9.435 1.092 95 HB3 TYR 11 HB2 TYR 11 -16.579 -9.781 2.740 96 HD1 TYR 11 HD1 TYR 11 -15.735 -10.601 -0.817 97 HD2 TYR 11 HD2 TYR 11 -14.626 -11.179 3.284 98 HE1 TYR 11 HE1 TYR 11 -13.587 -11.562 -1.531 99 HE2 TYR 11 HE2 TYR 11 -12.465 -12.147 2.556 100 HH TYR 11 HH TYR 11 -11.628 -12.420 -0.868 101 H ILE 12 HN ILE 12 -16.863 -13.162 0.472 102 HA ILE 12 HA ILE 12 -18.684 -12.830 -1.933 103 HB ILE 12 HB ILE 12 -16.258 -12.888 -2.294 104 HG12 ILE 12 2HG1 ILE 12 -16.275 -14.676 -4.185 105 HG13 ILE 12 1HG1 ILE 12 -17.909 -15.067 -3.691 106 HG21 ILE 12 2HG2 ILE 12 -16.230 -15.894 -1.627 107 HG22 ILE 12 3HG2 ILE 12 -15.513 -14.622 -0.611 108 HG23 ILE 12 1HG2 ILE 12 -14.884 -14.912 -2.242 109 HD11 ILE 12 1HD1 ILE 12 -18.602 -12.644 -4.215 110 HD12 ILE 12 2HD1 ILE 12 -17.859 -13.446 -5.611 111 HD13 ILE 12 3HD1 ILE 12 -16.913 -12.282 -4.660 112 H LEU 13 HN LEU 13 -20.609 -13.503 -1.119 113 HA LEU 13 HA LEU 13 -20.952 -16.369 -0.130 114 HB2 LEU 13 HB1 LEU 13 -22.906 -13.980 -0.133 115 HB3 LEU 13 HB2 LEU 13 -23.359 -15.624 0.220 116 HG LEU 13 HG LEU 13 -21.604 -15.637 2.135 117 HD11 LEU 13 2HD1 LEU 13 -21.837 -12.564 1.770 118 HD12 LEU 13 3HD1 LEU 13 -21.125 -13.383 3.183 119 HD13 LEU 13 1HD1 LEU 13 -20.355 -13.530 1.602 120 HD21 LEU 13 1HD2 LEU 13 -23.254 -14.587 3.714 121 HD22 LEU 13 2HD2 LEU 13 -24.091 -13.806 2.349 122 HD23 LEU 13 3HD2 LEU 13 -24.086 -15.578 2.502 Start of MODEL 11 1 H1 PCA 1 HN PCA 1 3.667 -20.511 -3.687 2 HA PCA 1 HA PCA 1 3.672 -23.036 -2.690 3 HB2 PCA 1 HB2 PCA 1 3.827 -21.518 -0.035 4 HB3 PCA 1 HB1 PCA 1 4.443 -23.137 -0.423 5 HG2 PCA 1 HG2 PCA 1 6.375 -22.206 -1.585 6 HG3 PCA 1 HG1 PCA 1 6.079 -20.850 -0.455 7 H LEU 2 HN LEU 2 1.917 -20.194 -1.335 8 HA LEU 2 HA LEU 2 -0.595 -21.887 -0.989 9 HB2 LEU 2 HB2 LEU 2 0.209 -20.237 0.799 10 HB3 LEU 2 HB1 LEU 2 -0.128 -18.936 -0.323 11 HG LEU 2 HG LEU 2 -2.609 -19.804 -0.377 12 HD11 LEU 2 1HD2 LEU 2 -2.216 -22.088 0.668 13 HD12 LEU 2 2HD2 LEU 2 -3.350 -21.124 1.624 14 HD13 LEU 2 3HD2 LEU 2 -1.668 -21.309 2.172 15 HD21 LEU 2 2HD1 LEU 2 -1.456 -18.693 2.272 16 HD22 LEU 2 3HD1 LEU 2 -1.907 -17.735 0.839 17 HD23 LEU 2 1HD1 LEU 2 -3.156 -18.599 1.748 18 H TYR 3 HN TYR 3 -1.101 -22.333 -3.121 19 HA TYR 3 HA TYR 3 -1.476 -20.185 -5.167 20 HB2 TYR 3 HB1 TYR 3 -0.554 -22.461 -5.670 21 HB3 TYR 3 HB2 TYR 3 -2.091 -23.196 -5.302 22 HD1 TYR 3 HD2 TYR 3 -0.241 -21.075 -7.758 23 HD2 TYR 3 HD1 TYR 3 -3.991 -22.993 -6.900 24 HE1 TYR 3 HE2 TYR 3 -0.970 -20.722 -10.090 25 HE2 TYR 3 HE1 TYR 3 -4.711 -22.622 -9.216 26 HH TYR 3 HH TYR 3 -4.177 -21.766 -11.195 27 H GLU 4 HN GLU 4 -3.927 -22.461 -3.758 28 HA GLU 4 HA GLU 4 -6.163 -20.634 -4.662 29 HB2 GLU 4 HB1 GLU 4 -6.223 -23.330 -3.184 30 HB3 GLU 4 HB2 GLU 4 -7.651 -22.360 -3.484 31 HG2 GLU 4 HG1 GLU 4 -7.320 -22.509 -5.979 32 HG3 GLU 4 HG2 GLU 4 -5.868 -23.483 -5.735 33 H ASN 5 HN ASN 5 -6.945 -19.091 -3.438 34 HA ASN 5 HA ASN 5 -6.185 -18.808 -0.491 35 HB2 ASN 5 HB1 ASN 5 -7.442 -16.783 -2.458 36 HB3 ASN 5 HB2 ASN 5 -7.202 -16.481 -0.756 37 HD21 ASN 5 2HD2 ASN 5 -5.459 -16.864 -3.778 38 HD22 ASN 5 1HD2 ASN 5 -3.908 -16.185 -3.069 39 H LYS 6 HN LYS 6 -7.566 -19.523 0.992 40 HA LYS 6 HA LYS 6 -10.462 -20.076 0.370 41 HB2 LYS 6 HB1 LYS 6 -10.638 -21.262 2.413 42 HB3 LYS 6 HB2 LYS 6 -9.273 -21.816 1.475 43 HG2 LYS 6 HG1 LYS 6 -7.695 -20.552 3.009 44 HG3 LYS 6 HG2 LYS 6 -9.037 -20.008 3.986 45 HD2 LYS 6 HD2 LYS 6 -8.415 -23.007 3.508 46 HD3 LYS 6 HD1 LYS 6 -7.649 -22.063 4.776 47 HE2 LYS 6 HE1 LYS 6 -9.916 -21.516 5.793 48 HE3 LYS 6 HE2 LYS 6 -10.719 -22.484 4.558 49 HZ1 LYS 6 HZ1 LYS 6 -10.266 -23.825 6.626 50 HZ2 LYS 6 HZ2 LYS 6 -9.427 -24.470 5.368 51 HZ3 LYS 6 HZ3 LYS 6 -8.651 -23.566 6.490 52 HA PRO 7 HA PRO 7 -11.412 -15.872 2.058 53 HB2 PRO 7 HB1 PRO 7 -14.307 -16.739 1.640 54 HB3 PRO 7 HB2 PRO 7 -13.512 -15.231 1.167 55 HG2 PRO 7 HG1 PRO 7 -13.958 -17.126 -0.715 56 HG3 PRO 7 HG2 PRO 7 -12.377 -16.308 -0.696 57 HD2 PRO 7 HD2 PRO 7 -13.072 -19.066 0.481 58 HD3 PRO 7 HD1 PRO 7 -11.713 -18.596 -0.586 59 H ARG 8 HN ARG 8 -10.989 -15.782 4.195 60 HA ARG 8 HA ARG 8 -12.496 -17.329 6.228 61 HB2 ARG 8 HB1 ARG 8 -10.980 -16.602 7.876 62 HB3 ARG 8 HB2 ARG 8 -10.121 -17.026 6.429 63 HG2 ARG 8 HG2 ARG 8 -8.893 -15.156 6.977 64 HG3 ARG 8 HG1 ARG 8 -10.055 -14.402 5.930 65 HD2 ARG 8 HD1 ARG 8 -9.933 -12.925 7.753 66 HD3 ARG 8 HD2 ARG 8 -11.434 -13.790 8.103 67 HE ARG 8 HE ARG 8 -9.385 -15.280 9.465 68 HH11 ARG 8 1HH1 ARG 8 -10.723 -12.098 9.665 69 HH12 ARG 8 2HH1 ARG 8 -10.253 -11.916 11.432 70 HH21 ARG 8 2HH2 ARG 8 -8.892 -15.067 11.478 71 HH22 ARG 8 1HH2 ARG 8 -9.265 -13.536 12.385 72 H ARG 9 HN ARG 9 -12.618 -13.859 5.498 73 HA ARG 9 HA ARG 9 -14.731 -13.450 7.633 74 HB2 ARG 9 HB1 ARG 9 -14.555 -11.091 7.268 75 HB3 ARG 9 HB2 ARG 9 -12.961 -11.773 7.467 76 HG2 ARG 9 HG1 ARG 9 -12.713 -11.637 4.843 77 HG3 ARG 9 HG2 ARG 9 -14.252 -10.799 4.853 78 HD2 ARG 9 HD2 ARG 9 -12.658 -9.079 4.730 79 HD3 ARG 9 HD1 ARG 9 -13.258 -8.970 6.354 80 HE ARG 9 HE ARG 9 -10.493 -9.888 5.427 81 HH11 ARG 9 2HH2 ARG 9 -12.532 -9.335 8.174 82 HH12 ARG 9 1HH2 ARG 9 -11.107 -9.211 9.315 83 HH21 ARG 9 2HH1 ARG 9 -8.898 -9.801 6.735 84 HH22 ARG 9 1HH1 ARG 9 -9.140 -9.522 8.514 85 HA PRO 10 HA PRO 10 -18.077 -14.066 4.669 86 HB2 PRO 10 HB2 PRO 10 -20.228 -12.802 5.814 87 HB3 PRO 10 HB1 PRO 10 -19.429 -14.220 6.513 88 HG2 PRO 10 HG1 PRO 10 -19.009 -11.284 7.270 89 HG3 PRO 10 HG2 PRO 10 -19.296 -12.659 8.363 90 HD2 PRO 10 HD1 PRO 10 -16.753 -11.682 7.828 91 HD3 PRO 10 HD2 PRO 10 -17.035 -13.419 8.167 92 H TYR 11 HN TYR 11 -17.346 -13.149 2.818 93 HA TYR 11 HA TYR 11 -18.642 -10.517 1.984 94 HB2 TYR 11 HB2 TYR 11 -16.754 -9.557 0.971 95 HB3 TYR 11 HB1 TYR 11 -16.351 -9.938 2.610 96 HD1 TYR 11 HD1 TYR 11 -14.805 -11.949 3.074 97 HD2 TYR 11 HD2 TYR 11 -15.391 -10.423 -0.885 98 HE1 TYR 11 HE1 TYR 11 -12.714 -13.027 2.362 99 HE2 TYR 11 HE2 TYR 11 -13.296 -11.512 -1.605 100 HH TYR 11 HH TYR 11 -11.278 -13.337 0.671 101 H ILE 12 HN ILE 12 -16.833 -13.204 0.393 102 HA ILE 12 HA ILE 12 -18.734 -12.970 -1.955 103 HB ILE 12 HB ILE 12 -16.323 -13.055 -2.374 104 HG12 ILE 12 1HG1 ILE 12 -16.395 -14.915 -4.196 105 HG13 ILE 12 2HG1 ILE 12 -18.021 -15.272 -3.652 106 HG21 ILE 12 2HG2 ILE 12 -14.961 -15.082 -2.284 107 HG22 ILE 12 3HG2 ILE 12 -16.296 -16.032 -1.595 108 HG23 ILE 12 1HG2 ILE 12 -15.543 -14.725 -0.651 109 HD11 ILE 12 1HD1 ILE 12 -18.701 -12.861 -4.253 110 HD12 ILE 12 2HD1 ILE 12 -17.998 -13.726 -5.633 111 HD13 ILE 12 3HD1 ILE 12 -17.018 -12.537 -4.750 112 H LEU 13 HN LEU 13 -20.630 -13.577 -1.056 113 HA LEU 13 HA LEU 13 -21.042 -16.305 0.176 114 HB2 LEU 13 HB1 LEU 13 -22.010 -14.139 1.085 115 HB3 LEU 13 HB2 LEU 13 -22.973 -13.964 -0.360 116 HG LEU 13 HG LEU 13 -24.267 -14.637 1.559 117 HD11 LEU 13 2HD1 LEU 13 -25.061 -15.441 -0.692 118 HD12 LEU 13 3HD1 LEU 13 -24.294 -17.014 -0.392 119 HD13 LEU 13 1HD1 LEU 13 -25.624 -16.462 0.652 120 HD21 LEU 13 1HD2 LEU 13 -22.553 -15.942 2.848 121 HD22 LEU 13 2HD2 LEU 13 -24.106 -16.795 2.731 122 HD23 LEU 13 3HD2 LEU 13 -22.736 -17.304 1.713 Start of MODEL 12 1 H1 PCA 1 HN PCA 1 -0.972 -25.178 -10.191 2 HA PCA 1 HA PCA 1 -0.953 -22.416 -9.807 3 HB2 PCA 1 HB2 PCA 1 -3.124 -21.678 -9.091 4 HB3 PCA 1 HB1 PCA 1 -3.506 -23.232 -8.324 5 HG2 PCA 1 HG2 PCA 1 -4.674 -23.642 -10.364 6 HG3 PCA 1 HG1 PCA 1 -3.593 -22.580 -11.317 7 H LEU 2 HN LEU 2 0.448 -21.995 -8.225 8 HA LEU 2 HA LEU 2 0.928 -23.929 -5.977 9 HB2 LEU 2 HB1 LEU 2 2.761 -22.863 -7.408 10 HB3 LEU 2 HB2 LEU 2 2.391 -21.323 -6.664 11 HG LEU 2 HG LEU 2 2.954 -22.458 -4.361 12 HD11 LEU 2 1HD2 LEU 2 2.876 -24.879 -5.125 13 HD12 LEU 2 2HD2 LEU 2 4.463 -24.458 -4.463 14 HD13 LEU 2 3HD2 LEU 2 4.243 -24.580 -6.224 15 HD21 LEU 2 2HD1 LEU 2 4.480 -20.833 -5.510 16 HD22 LEU 2 3HD1 LEU 2 5.408 -22.111 -4.705 17 HD23 LEU 2 1HD1 LEU 2 5.196 -22.150 -6.472 18 H TYR 3 HN TYR 3 0.147 -20.396 -5.995 19 HA TYR 3 HA TYR 3 -0.507 -20.521 -3.048 20 HB2 TYR 3 HB1 TYR 3 -0.649 -18.152 -3.028 21 HB3 TYR 3 HB2 TYR 3 0.810 -18.599 -3.843 22 HD1 TYR 3 HD2 TYR 3 1.054 -18.151 -6.342 23 HD2 TYR 3 HD1 TYR 3 -2.488 -16.958 -4.210 24 HE1 TYR 3 HE2 TYR 3 0.378 -16.743 -8.239 25 HE2 TYR 3 HE1 TYR 3 -3.145 -15.543 -6.114 26 HH TYR 3 HH TYR 3 -1.181 -15.383 -9.067 27 H GLU 4 HN GLU 4 -2.507 -20.425 -2.164 28 HA GLU 4 HA GLU 4 -4.912 -19.811 -3.882 29 HB2 GLU 4 HB1 GLU 4 -6.246 -21.694 -3.173 30 HB3 GLU 4 HB2 GLU 4 -4.826 -22.184 -4.053 31 HG2 GLU 4 HG2 GLU 4 -5.035 -23.838 -2.398 32 HG3 GLU 4 HG1 GLU 4 -3.736 -22.850 -1.769 33 H ASN 5 HN ASN 5 -6.333 -18.541 -2.946 34 HA ASN 5 HA ASN 5 -5.920 -17.690 -0.049 35 HB2 ASN 5 HB1 ASN 5 -7.579 -16.424 -2.310 36 HB3 ASN 5 HB2 ASN 5 -7.615 -15.851 -0.663 37 HD21 ASN 5 1HD2 ASN 5 -5.727 -14.777 0.190 38 HD22 ASN 5 2HD2 ASN 5 -4.467 -14.156 -1.003 39 H LYS 6 HN LYS 6 -7.090 -18.570 1.481 40 HA LYS 6 HA LYS 6 -9.616 -20.123 0.984 41 HB2 LYS 6 HB1 LYS 6 -8.089 -19.446 3.562 42 HB3 LYS 6 HB2 LYS 6 -9.549 -20.397 3.558 43 HG2 LYS 6 HG1 LYS 6 -7.048 -21.275 1.960 44 HG3 LYS 6 HG2 LYS 6 -7.261 -21.629 3.667 45 HD2 LYS 6 HD2 LYS 6 -9.458 -22.832 3.143 46 HD3 LYS 6 HD1 LYS 6 -9.179 -22.518 1.421 47 HE2 LYS 6 HE2 LYS 6 -6.963 -23.782 1.547 48 HE3 LYS 6 HE1 LYS 6 -7.235 -24.120 3.251 49 HZ1 LYS 6 HZ1 LYS 6 -9.346 -25.324 2.594 50 HZ2 LYS 6 HZ2 LYS 6 -8.049 -25.988 1.817 51 HZ3 LYS 6 HZ3 LYS 6 -9.060 -24.982 1.009 52 HA PRO 7 HA PRO 7 -11.981 -16.202 1.894 53 HB2 PRO 7 HB2 PRO 7 -14.555 -17.060 1.438 54 HB3 PRO 7 HB1 PRO 7 -13.366 -16.761 0.160 55 HG2 PRO 7 HG2 PRO 7 -14.126 -19.447 1.416 56 HG3 PRO 7 HG1 PRO 7 -13.983 -19.057 -0.315 57 HD2 PRO 7 HD1 PRO 7 -11.945 -20.298 1.083 58 HD3 PRO 7 HD2 PRO 7 -11.586 -19.158 -0.252 59 H ARG 8 HN ARG 8 -11.127 -16.440 4.040 60 HA ARG 8 HA ARG 8 -12.790 -17.520 6.252 61 HB2 ARG 8 HB1 ARG 8 -10.323 -15.675 6.269 62 HB3 ARG 8 HB2 ARG 8 -11.112 -16.219 7.735 63 HG2 ARG 8 HG1 ARG 8 -10.690 -18.632 7.145 64 HG3 ARG 8 HG2 ARG 8 -9.898 -18.141 5.649 65 HD2 ARG 8 HD2 ARG 8 -8.150 -16.869 6.962 66 HD3 ARG 8 HD1 ARG 8 -8.927 -17.270 8.470 67 HE ARG 8 HE ARG 8 -7.454 -19.210 6.592 68 HH11 ARG 8 1HH1 ARG 8 -8.974 -18.782 9.707 69 HH12 ARG 8 2HH1 ARG 8 -8.225 -20.317 10.352 70 HH21 ARG 8 1HH2 ARG 8 -6.644 -20.950 7.369 71 HH22 ARG 8 2HH2 ARG 8 -6.992 -21.473 9.076 72 H ARG 9 HN ARG 9 -12.511 -14.191 5.042 73 HA ARG 9 HA ARG 9 -14.250 -13.017 7.213 74 HB2 ARG 9 HB1 ARG 9 -13.220 -11.872 4.573 75 HB3 ARG 9 HB2 ARG 9 -14.261 -10.973 5.659 76 HG2 ARG 9 HG2 ARG 9 -12.453 -11.128 7.476 77 HG3 ARG 9 HG1 ARG 9 -11.431 -11.970 6.325 78 HD2 ARG 9 HD2 ARG 9 -10.636 -9.743 6.116 79 HD3 ARG 9 HD1 ARG 9 -11.657 -9.920 4.731 80 HE ARG 9 HE ARG 9 -13.347 -8.422 5.680 81 HH11 ARG 9 2HH1 ARG 9 -10.729 -8.879 7.921 82 HH12 ARG 9 1HH1 ARG 9 -11.202 -7.401 8.890 83 HH21 ARG 9 1HH2 ARG 9 -13.866 -6.761 6.806 84 HH22 ARG 9 2HH2 ARG 9 -12.904 -6.285 8.275 85 HA PRO 10 HA PRO 10 -18.001 -14.169 4.699 86 HB2 PRO 10 HB2 PRO 10 -19.550 -12.287 6.492 87 HB3 PRO 10 HB1 PRO 10 -19.835 -13.995 6.126 88 HG2 PRO 10 HG1 PRO 10 -18.778 -13.287 8.538 89 HG3 PRO 10 HG2 PRO 10 -18.134 -14.713 7.690 90 HD2 PRO 10 HD1 PRO 10 -16.943 -11.872 7.710 91 HD3 PRO 10 HD2 PRO 10 -16.147 -13.443 8.054 92 H TYR 11 HN TYR 11 -16.898 -12.960 3.010 93 HA TYR 11 HA TYR 11 -18.628 -10.624 2.025 94 HB2 TYR 11 HB2 TYR 11 -16.783 -9.539 0.976 95 HB3 TYR 11 HB1 TYR 11 -16.512 -9.755 2.671 96 HD1 TYR 11 HD2 TYR 11 -15.615 -11.553 -0.597 97 HD2 TYR 11 HD1 TYR 11 -14.261 -10.150 3.231 98 HE1 TYR 11 HE2 TYR 11 -13.350 -12.329 -1.112 99 HE2 TYR 11 HE1 TYR 11 -11.968 -10.895 2.666 100 HH TYR 11 HH TYR 11 -11.240 -12.459 -0.417 101 H ILE 12 HN ILE 12 -17.244 -13.657 0.851 102 HA ILE 12 HA ILE 12 -18.200 -13.075 -1.947 103 HB ILE 12 HB ILE 12 -17.615 -15.378 -2.558 104 HG12 ILE 12 2HG1 ILE 12 -16.017 -15.743 0.037 105 HG13 ILE 12 1HG1 ILE 12 -17.669 -16.298 -0.046 106 HG21 ILE 12 2HG2 ILE 12 -15.228 -13.845 -1.384 107 HG22 ILE 12 3HG2 ILE 12 -16.028 -13.457 -2.925 108 HG23 ILE 12 1HG2 ILE 12 -15.188 -15.005 -2.723 109 HD11 ILE 12 1HD1 ILE 12 -16.224 -18.186 -0.615 110 HD12 ILE 12 2HD1 ILE 12 -15.429 -17.280 -1.927 111 HD13 ILE 12 3HD1 ILE 12 -17.146 -17.744 -2.064 112 H LEU 13 HN LEU 13 -20.189 -13.361 -2.634 113 HA LEU 13 HA LEU 13 -22.033 -15.454 -1.399 114 HB2 LEU 13 HB1 LEU 13 -22.750 -12.512 -1.954 115 HB3 LEU 13 HB2 LEU 13 -23.940 -13.750 -1.638 116 HG LEU 13 HG LEU 13 -21.752 -13.051 0.415 117 HD11 LEU 13 1HD2 LEU 13 -23.458 -11.613 1.554 118 HD12 LEU 13 2HD2 LEU 13 -24.610 -11.888 0.220 119 HD13 LEU 13 3HD2 LEU 13 -23.094 -11.002 -0.072 120 HD21 LEU 13 2HD1 LEU 13 -24.488 -14.468 0.764 121 HD22 LEU 13 3HD1 LEU 13 -22.899 -15.270 0.789 122 HD23 LEU 13 1HD1 LEU 13 -23.321 -14.110 2.062 Start of MODEL 13 1 H1 PCA 1 HN PCA 1 -7.352 -18.782 -10.766 2 HA PCA 1 HA PCA 1 -6.695 -21.120 -11.948 3 HB2 PCA 1 HB2 PCA 1 -6.108 -20.876 -14.260 4 HB3 PCA 1 HB1 PCA 1 -5.442 -19.249 -14.024 5 HG2 PCA 1 HG2 PCA 1 -8.391 -20.024 -14.229 6 HG3 PCA 1 HG1 PCA 1 -7.575 -18.540 -14.806 7 H LEU 2 HN LEU 2 -4.600 -18.198 -11.744 8 HA LEU 2 HA LEU 2 -2.233 -19.918 -10.955 9 HB2 LEU 2 HB2 LEU 2 -2.428 -16.871 -11.361 10 HB3 LEU 2 HB1 LEU 2 -1.034 -17.680 -10.699 11 HG LEU 2 HG LEU 2 -0.945 -19.149 -12.848 12 HD11 LEU 2 1HD2 LEU 2 -2.712 -16.849 -13.952 13 HD12 LEU 2 2HD2 LEU 2 -3.175 -18.567 -13.864 14 HD13 LEU 2 3HD2 LEU 2 -1.861 -18.069 -14.930 15 HD21 LEU 2 2HD1 LEU 2 0.710 -17.346 -12.305 16 HD22 LEU 2 3HD1 LEU 2 0.375 -17.391 -14.043 17 HD23 LEU 2 1HD1 LEU 2 -0.353 -16.118 -13.033 18 H TYR 3 HN TYR 3 -4.013 -17.277 -9.240 19 HA TYR 3 HA TYR 3 -2.722 -18.126 -6.640 20 HB2 TYR 3 HB1 TYR 3 -3.609 -16.185 -5.607 21 HB3 TYR 3 HB2 TYR 3 -2.876 -15.706 -7.101 22 HD1 TYR 3 HD2 TYR 3 -4.348 -14.882 -9.026 23 HD2 TYR 3 HD1 TYR 3 -6.044 -15.940 -5.216 24 HE1 TYR 3 HE2 TYR 3 -6.472 -13.800 -9.658 25 HE2 TYR 3 HE1 TYR 3 -8.151 -14.851 -5.859 26 HH TYR 3 HH TYR 3 -9.263 -13.789 -7.470 27 H GLU 4 HN GLU 4 -3.736 -19.085 -4.952 28 HA GLU 4 HA GLU 4 -6.699 -19.823 -5.156 29 HB2 GLU 4 HB2 GLU 4 -5.157 -21.706 -5.980 30 HB3 GLU 4 HB1 GLU 4 -4.480 -21.806 -4.361 31 HG2 GLU 4 HG1 GLU 4 -6.835 -22.366 -3.466 32 HG3 GLU 4 HG2 GLU 4 -7.456 -22.278 -5.119 33 H ASN 5 HN ASN 5 -7.568 -18.784 -3.485 34 HA ASN 5 HA ASN 5 -6.270 -18.930 -0.715 35 HB2 ASN 5 HB1 ASN 5 -7.286 -16.351 -2.069 36 HB3 ASN 5 HB2 ASN 5 -7.082 -16.479 -0.341 37 HD21 ASN 5 1HD2 ASN 5 -4.922 -16.646 0.525 38 HD22 ASN 5 2HD2 ASN 5 -3.507 -16.176 -0.556 39 H LYS 6 HN LYS 6 -7.597 -19.404 0.857 40 HA LYS 6 HA LYS 6 -10.449 -20.103 0.269 41 HB2 LYS 6 HB1 LYS 6 -8.634 -21.496 1.559 42 HB3 LYS 6 HB2 LYS 6 -8.922 -20.420 2.915 43 HG2 LYS 6 HG1 LYS 6 -11.419 -21.136 2.817 44 HG3 LYS 6 HG2 LYS 6 -10.989 -22.250 1.514 45 HD2 LYS 6 HD2 LYS 6 -9.292 -23.377 3.040 46 HD3 LYS 6 HD1 LYS 6 -9.742 -22.326 4.361 47 HE2 LYS 6 HE2 LYS 6 -11.725 -24.248 2.918 48 HE3 LYS 6 HE1 LYS 6 -10.765 -24.725 4.311 49 HZ1 LYS 6 HZ1 LYS 6 -13.000 -23.891 5.032 50 HZ2 LYS 6 HZ2 LYS 6 -12.716 -22.420 4.351 51 HZ3 LYS 6 HZ3 LYS 6 -11.828 -22.906 5.635 52 HA PRO 7 HA PRO 7 -11.688 -15.989 2.029 53 HB2 PRO 7 HB1 PRO 7 -14.520 -17.117 1.968 54 HB3 PRO 7 HB2 PRO 7 -13.918 -15.556 1.378 55 HG2 PRO 7 HG1 PRO 7 -14.394 -17.547 -0.404 56 HG3 PRO 7 HG2 PRO 7 -12.907 -16.583 -0.575 57 HD2 PRO 7 HD1 PRO 7 -13.182 -19.367 0.697 58 HD3 PRO 7 HD2 PRO 7 -11.992 -18.781 -0.510 59 H ARG 8 HN ARG 8 -11.294 -15.527 4.068 60 HA ARG 8 HA ARG 8 -12.285 -17.210 6.369 61 HB2 ARG 8 HB1 ARG 8 -9.890 -16.456 6.101 62 HB3 ARG 8 HB2 ARG 8 -10.384 -14.795 6.396 63 HG2 ARG 8 HG2 ARG 8 -11.262 -15.533 8.704 64 HG3 ARG 8 HG1 ARG 8 -10.707 -17.172 8.356 65 HD2 ARG 8 HD2 ARG 8 -8.316 -16.327 8.136 66 HD3 ARG 8 HD1 ARG 8 -8.881 -14.671 8.465 67 HE ARG 8 HE ARG 8 -9.806 -16.505 10.601 68 HH11 ARG 8 2HH1 ARG 8 -6.903 -14.884 9.557 69 HH12 ARG 8 1HH1 ARG 8 -6.222 -14.867 11.255 70 HH21 ARG 8 1HH2 ARG 8 -8.993 -16.472 12.506 71 HH22 ARG 8 2HH2 ARG 8 -7.363 -15.732 12.827 72 H ARG 9 HN ARG 9 -12.530 -13.672 5.692 73 HA ARG 9 HA ARG 9 -14.780 -13.405 7.681 74 HB2 ARG 9 HB1 ARG 9 -14.716 -11.038 7.312 75 HB3 ARG 9 HB2 ARG 9 -13.099 -11.624 7.580 76 HG2 ARG 9 HG1 ARG 9 -12.735 -11.463 4.969 77 HG3 ARG 9 HG2 ARG 9 -14.334 -10.757 4.898 78 HD2 ARG 9 HD2 ARG 9 -12.890 -8.891 4.850 79 HD3 ARG 9 HD1 ARG 9 -13.596 -8.890 6.472 80 HE ARG 9 HE ARG 9 -10.976 -10.347 6.371 81 HH11 ARG 9 2HH1 ARG 9 -12.311 -7.134 6.576 82 HH12 ARG 9 1HH1 ARG 9 -10.781 -6.469 7.322 83 HH21 ARG 9 1HH2 ARG 9 -9.244 -9.541 7.201 84 HH22 ARG 9 2HH2 ARG 9 -9.145 -7.780 7.645 85 HA PRO 10 HA PRO 10 -18.004 -14.135 4.579 86 HB2 PRO 10 HB2 PRO 10 -20.254 -13.001 5.673 87 HB3 PRO 10 HB1 PRO 10 -19.418 -14.399 6.366 88 HG2 PRO 10 HG2 PRO 10 -19.166 -11.468 7.210 89 HG3 PRO 10 HG1 PRO 10 -19.420 -12.884 8.256 90 HD2 PRO 10 HD1 PRO 10 -16.910 -11.764 7.834 91 HD3 PRO 10 HD2 PRO 10 -17.116 -13.519 8.129 92 H TYR 11 HN TYR 11 -17.405 -13.182 2.718 93 HA TYR 11 HA TYR 11 -18.730 -10.546 1.974 94 HB2 TYR 11 HB1 TYR 11 -16.862 -9.506 0.982 95 HB3 TYR 11 HB2 TYR 11 -16.482 -9.887 2.628 96 HD1 TYR 11 HD2 TYR 11 -14.901 -11.879 3.104 97 HD2 TYR 11 HD1 TYR 11 -15.400 -10.268 -0.830 98 HE1 TYR 11 HE2 TYR 11 -12.770 -12.906 2.428 99 HE2 TYR 11 HE1 TYR 11 -13.265 -11.302 -1.517 100 HH TYR 11 HH TYR 11 -11.270 -13.127 0.779 101 H ILE 12 HN ILE 12 -16.800 -13.094 0.286 102 HA ILE 12 HA ILE 12 -18.814 -12.940 -1.992 103 HB ILE 12 HB ILE 12 -17.428 -14.533 -3.234 104 HG12 ILE 12 2HG1 ILE 12 -15.028 -13.991 -1.394 105 HG13 ILE 12 1HG1 ILE 12 -16.048 -15.384 -1.118 106 HG21 ILE 12 2HG2 ILE 12 -17.340 -12.082 -3.675 107 HG22 ILE 12 3HG2 ILE 12 -15.771 -12.837 -4.002 108 HG23 ILE 12 1HG2 ILE 12 -16.008 -11.897 -2.515 109 HD11 ILE 12 1HD1 ILE 12 -14.129 -16.053 -2.540 110 HD12 ILE 12 2HD1 ILE 12 -15.639 -16.243 -3.453 111 HD13 ILE 12 3HD1 ILE 12 -14.564 -14.859 -3.779 112 H LEU 13 HN LEU 13 -20.555 -14.112 -1.895 113 HA LEU 13 HA LEU 13 -20.716 -16.652 -0.227 114 HB2 LEU 13 HB2 LEU 13 -22.301 -14.717 0.091 115 HB3 LEU 13 HB1 LEU 13 -22.945 -14.954 -1.519 116 HG LEU 13 HG LEU 13 -23.003 -17.165 0.637 117 HD11 LEU 13 2HD1 LEU 13 -25.334 -16.398 1.205 118 HD12 LEU 13 3HD1 LEU 13 -25.163 -15.010 0.101 119 HD13 LEU 13 1HD1 LEU 13 -24.147 -15.128 1.558 120 HD21 LEU 13 1HD2 LEU 13 -24.781 -16.718 -1.868 121 HD22 LEU 13 2HD2 LEU 13 -23.549 -17.983 -1.684 122 HD23 LEU 13 3HD2 LEU 13 -24.996 -18.022 -0.670 Start of MODEL 14 1 H1 PCA 1 HN PCA 1 -2.775 -25.072 -10.360 2 HA PCA 1 HA PCA 1 -1.359 -24.212 -8.305 3 HB2 PCA 1 HB2 PCA 1 -1.076 -21.988 -8.784 4 HB3 PCA 1 HB1 PCA 1 -2.534 -21.665 -7.835 5 HG2 PCA 1 HG2 PCA 1 -2.312 -21.064 -10.583 6 HG3 PCA 1 HG1 PCA 1 -3.883 -21.448 -9.820 7 H LEU 2 HN LEU 2 -2.058 -25.270 -6.554 8 HA LEU 2 HA LEU 2 -4.987 -25.643 -5.968 9 HB2 LEU 2 HB2 LEU 2 -2.491 -26.876 -4.650 10 HB3 LEU 2 HB1 LEU 2 -4.113 -27.088 -4.051 11 HG LEU 2 HG LEU 2 -4.788 -28.024 -6.382 12 HD11 LEU 2 2HD1 LEU 2 -2.946 -29.142 -7.681 13 HD12 LEU 2 3HD1 LEU 2 -1.716 -28.370 -6.654 14 HD13 LEU 2 1HD1 LEU 2 -2.748 -27.390 -7.726 15 HD21 LEU 2 1HD2 LEU 2 -4.557 -29.423 -4.313 16 HD22 LEU 2 2HD2 LEU 2 -2.812 -29.615 -4.610 17 HD23 LEU 2 3HD2 LEU 2 -3.999 -30.310 -5.740 18 H TYR 3 HN TYR 3 -2.285 -24.316 -3.980 19 HA TYR 3 HA TYR 3 -4.339 -23.001 -2.135 20 HB2 TYR 3 HB1 TYR 3 -2.445 -24.353 -1.140 21 HB3 TYR 3 HB2 TYR 3 -1.286 -23.243 -1.824 22 HD1 TYR 3 HD2 TYR 3 -1.049 -20.921 -0.873 23 HD2 TYR 3 HD1 TYR 3 -3.871 -23.699 0.804 24 HE1 TYR 3 HE2 TYR 3 -1.258 -19.508 1.126 25 HE2 TYR 3 HE1 TYR 3 -4.038 -22.279 2.825 26 HH TYR 3 HH TYR 3 -2.223 -19.260 3.121 27 H GLU 4 HN GLU 4 -4.995 -21.075 -2.795 28 HA GLU 4 HA GLU 4 -2.984 -18.964 -3.717 29 HB2 GLU 4 HB1 GLU 4 -4.114 -20.078 -5.705 30 HB3 GLU 4 HB2 GLU 4 -5.667 -19.490 -5.144 31 HG2 GLU 4 HG1 GLU 4 -4.793 -17.077 -5.397 32 HG3 GLU 4 HG2 GLU 4 -3.247 -17.721 -5.960 33 H ASN 5 HN ASN 5 -6.551 -18.896 -3.206 34 HA ASN 5 HA ASN 5 -6.099 -17.240 -0.675 35 HB2 ASN 5 HB1 ASN 5 -6.464 -15.740 -2.760 36 HB3 ASN 5 HB2 ASN 5 -8.080 -16.393 -2.883 37 HD21 ASN 5 2HD2 ASN 5 -5.987 -14.280 -1.048 38 HD22 ASN 5 1HD2 ASN 5 -7.374 -13.542 -0.083 39 H LYS 6 HN LYS 6 -7.090 -18.305 0.909 40 HA LYS 6 HA LYS 6 -9.519 -20.096 0.397 41 HB2 LYS 6 HB1 LYS 6 -7.664 -19.878 2.827 42 HB3 LYS 6 HB2 LYS 6 -9.142 -20.814 2.816 43 HG2 LYS 6 HG2 LYS 6 -8.244 -22.240 0.885 44 HG3 LYS 6 HG1 LYS 6 -6.771 -21.294 0.914 45 HD2 LYS 6 HD2 LYS 6 -6.130 -23.172 2.163 46 HD3 LYS 6 HD1 LYS 6 -6.430 -21.967 3.379 47 HE2 LYS 6 HE1 LYS 6 -7.388 -23.917 4.310 48 HE3 LYS 6 HE2 LYS 6 -8.801 -23.041 3.741 49 HZ1 LYS 6 HZ1 LYS 6 -7.416 -25.266 2.215 50 HZ2 LYS 6 HZ2 LYS 6 -8.846 -25.435 3.003 51 HZ3 LYS 6 HZ3 LYS 6 -8.740 -24.476 1.670 52 HA PRO 7 HA PRO 7 -11.812 -16.398 2.013 53 HB2 PRO 7 HB1 PRO 7 -14.218 -18.276 1.899 54 HB3 PRO 7 HB2 PRO 7 -14.066 -16.609 1.308 55 HG2 PRO 7 HG1 PRO 7 -13.933 -18.659 -0.469 56 HG3 PRO 7 HG2 PRO 7 -12.776 -17.316 -0.625 57 HD2 PRO 7 HD2 PRO 7 -12.283 -20.060 0.671 58 HD3 PRO 7 HD1 PRO 7 -11.279 -19.169 -0.518 59 H ARG 8 HN ARG 8 -12.270 -15.672 3.983 60 HA ARG 8 HA ARG 8 -13.092 -17.528 6.271 61 HB2 ARG 8 HB2 ARG 8 -10.642 -15.670 6.413 62 HB3 ARG 8 HB1 ARG 8 -11.451 -16.297 7.838 63 HG2 ARG 8 HG2 ARG 8 -11.001 -18.693 7.064 64 HG3 ARG 8 HG1 ARG 8 -10.200 -18.059 5.648 65 HD2 ARG 8 HD1 ARG 8 -8.420 -18.614 7.056 66 HD3 ARG 8 HD2 ARG 8 -8.501 -16.854 7.195 67 HE ARG 8 HE ARG 8 -10.122 -17.828 9.365 68 HH11 ARG 8 1HH1 ARG 8 -6.783 -18.210 8.441 69 HH12 ARG 8 2HH1 ARG 8 -6.257 -18.460 10.174 70 HH21 ARG 8 2HH2 ARG 8 -9.476 -18.099 11.326 71 HH22 ARG 8 1HH2 ARG 8 -7.722 -18.389 11.710 72 H ARG 9 HN ARG 9 -12.603 -14.009 5.568 73 HA ARG 9 HA ARG 9 -14.706 -13.274 7.555 74 HB2 ARG 9 HB1 ARG 9 -14.246 -10.984 7.017 75 HB3 ARG 9 HB2 ARG 9 -12.740 -11.840 7.174 76 HG2 ARG 9 HG2 ARG 9 -12.663 -11.911 4.528 77 HG3 ARG 9 HG1 ARG 9 -14.084 -10.882 4.580 78 HD2 ARG 9 HD2 ARG 9 -12.334 -9.328 4.254 79 HD3 ARG 9 HD1 ARG 9 -12.767 -9.149 5.925 80 HE ARG 9 HE ARG 9 -10.670 -10.187 6.656 81 HH11 ARG 9 1HH1 ARG 9 -10.836 -10.124 3.174 82 HH12 ARG 9 2HH1 ARG 9 -9.034 -10.392 3.021 83 HH21 ARG 9 1HH2 ARG 9 -8.640 -10.501 6.435 84 HH22 ARG 9 2HH2 ARG 9 -7.874 -10.606 4.789 85 HA PRO 10 HA PRO 10 -18.284 -13.600 4.807 86 HB2 PRO 10 HB2 PRO 10 -20.162 -11.932 5.913 87 HB3 PRO 10 HB1 PRO 10 -19.545 -13.387 6.710 88 HG2 PRO 10 HG2 PRO 10 -18.659 -10.494 7.166 89 HG3 PRO 10 HG1 PRO 10 -19.082 -11.707 8.395 90 HD2 PRO 10 HD2 PRO 10 -16.456 -11.172 7.668 91 HD3 PRO 10 HD1 PRO 10 -16.966 -12.810 8.183 92 H TYR 11 HN TYR 11 -17.497 -12.958 2.856 93 HA TYR 11 HA TYR 11 -18.479 -10.266 1.813 94 HB2 TYR 11 HB2 TYR 11 -16.519 -9.649 0.665 95 HB3 TYR 11 HB1 TYR 11 -16.115 -9.917 2.328 96 HD1 TYR 11 HD1 TYR 11 -14.861 -12.089 2.956 97 HD2 TYR 11 HD2 TYR 11 -15.306 -10.845 -1.115 98 HE1 TYR 11 HE1 TYR 11 -12.945 -13.507 2.322 99 HE2 TYR 11 HE2 TYR 11 -13.397 -12.262 -1.754 100 HH TYR 11 HH TYR 11 -11.773 -13.663 -1.016 101 H ILE 12 HN ILE 12 -17.063 -13.296 0.457 102 HA ILE 12 HA ILE 12 -19.023 -13.043 -1.848 103 HB ILE 12 HB ILE 12 -16.688 -13.402 -2.372 104 HG12 ILE 12 1HG1 ILE 12 -18.272 -15.815 -3.409 105 HG13 ILE 12 2HG1 ILE 12 -18.763 -14.184 -3.804 106 HG21 ILE 12 2HG2 ILE 12 -15.932 -15.006 -0.568 107 HG22 ILE 12 3HG2 ILE 12 -16.895 -16.300 -1.316 108 HG23 ILE 12 1HG2 ILE 12 -15.525 -15.588 -2.191 109 HD11 ILE 12 1HD1 ILE 12 -16.523 -13.681 -4.853 110 HD12 ILE 12 2HD1 ILE 12 -15.996 -15.352 -4.520 111 HD13 ILE 12 3HD1 ILE 12 -17.353 -15.048 -5.627 112 H LEU 13 HN LEU 13 -20.945 -13.399 -0.892 113 HA LEU 13 HA LEU 13 -21.523 -16.035 0.531 114 HB2 LEU 13 HB2 LEU 13 -23.212 -13.465 0.266 115 HB3 LEU 13 HB1 LEU 13 -23.810 -14.979 0.886 116 HG LEU 13 HG LEU 13 -21.941 -14.911 2.690 117 HD11 LEU 13 2HD1 LEU 13 -21.166 -12.598 3.360 118 HD12 LEU 13 3HD1 LEU 13 -20.526 -13.052 1.779 119 HD13 LEU 13 1HD1 LEU 13 -21.888 -11.916 1.880 120 HD21 LEU 13 1HD2 LEU 13 -24.209 -12.804 2.753 121 HD22 LEU 13 2HD2 LEU 13 -24.375 -14.526 3.169 122 HD23 LEU 13 3HD2 LEU 13 -23.367 -13.470 4.175 Start of MODEL 15 1 H1 PCA 1 HN PCA 1 6.576 -24.461 -3.349 2 HA PCA 1 HA PCA 1 5.959 -22.203 -1.856 3 HB2 PCA 1 HB2 PCA 1 5.097 -21.316 -4.658 4 HB3 PCA 1 HB1 PCA 1 5.637 -20.311 -3.297 5 HG2 PCA 1 HG2 PCA 1 7.977 -20.886 -3.704 6 HG3 PCA 1 HG1 PCA 1 7.361 -21.078 -5.374 7 H LEU 2 HN LEU 2 4.100 -22.553 -0.834 8 HA LEU 2 HA LEU 2 1.871 -24.223 -2.059 9 HB2 LEU 2 HB1 LEU 2 2.940 -24.765 0.173 10 HB3 LEU 2 HB2 LEU 2 2.334 -23.266 0.830 11 HG LEU 2 HG LEU 2 1.105 -25.206 1.588 12 HD11 LEU 2 1HD2 LEU 2 -0.854 -23.605 -0.162 13 HD12 LEU 2 2HD2 LEU 2 -0.190 -23.044 1.394 14 HD13 LEU 2 3HD2 LEU 2 -1.207 -24.500 1.320 15 HD21 LEU 2 2HD1 LEU 2 1.348 -26.726 -0.403 16 HD22 LEU 2 3HD1 LEU 2 -0.316 -26.648 0.213 17 HD23 LEU 2 1HD1 LEU 2 0.109 -25.777 -1.270 18 H TYR 3 HN TYR 3 0.336 -23.119 -3.106 19 HA TYR 3 HA TYR 3 -0.668 -20.418 -2.029 20 HB2 TYR 3 HB2 TYR 3 0.771 -20.192 -4.108 21 HB3 TYR 3 HB1 TYR 3 -0.349 -21.194 -4.992 22 HD1 TYR 3 HD1 TYR 3 0.151 -17.853 -3.407 23 HD2 TYR 3 HD2 TYR 3 -2.604 -20.299 -5.629 24 HE1 TYR 3 HE1 TYR 3 -1.216 -15.864 -3.929 25 HE2 TYR 3 HE2 TYR 3 -3.938 -18.310 -6.155 26 HH TYR 3 HH TYR 3 -4.170 -16.144 -5.889 27 H GLU 4 HN GLU 4 -2.603 -20.783 -1.203 28 HA GLU 4 HA GLU 4 -4.738 -22.260 -2.796 29 HB2 GLU 4 HB1 GLU 4 -4.058 -22.869 0.153 30 HB3 GLU 4 HB2 GLU 4 -5.599 -23.272 -0.581 31 HG2 GLU 4 HG1 GLU 4 -4.483 -24.792 -2.252 32 HG3 GLU 4 HG2 GLU 4 -2.906 -24.411 -1.567 33 H ASN 5 HN ASN 5 -6.399 -20.916 -2.992 34 HA ASN 5 HA ASN 5 -6.774 -18.554 -1.116 35 HB2 ASN 5 HB1 ASN 5 -8.149 -19.270 -3.774 36 HB3 ASN 5 HB2 ASN 5 -8.624 -17.906 -2.796 37 HD21 ASN 5 2HD2 ASN 5 -7.117 -16.098 -2.587 38 HD22 ASN 5 1HD2 ASN 5 -5.769 -15.952 -3.832 39 H LYS 6 HN LYS 6 -8.012 -18.755 0.613 40 HA LYS 6 HA LYS 6 -10.648 -20.289 0.490 41 HB2 LYS 6 HB1 LYS 6 -10.382 -21.323 2.628 42 HB3 LYS 6 HB2 LYS 6 -9.148 -21.843 1.504 43 HG2 LYS 6 HG2 LYS 6 -7.448 -20.368 2.627 44 HG3 LYS 6 HG1 LYS 6 -8.632 -19.810 3.788 45 HD2 LYS 6 HD2 LYS 6 -7.881 -22.797 3.452 46 HD3 LYS 6 HD1 LYS 6 -6.974 -21.699 4.476 47 HE2 LYS 6 HE1 LYS 6 -9.059 -21.198 5.857 48 HE3 LYS 6 HE2 LYS 6 -9.993 -22.312 4.860 49 HZ1 LYS 6 HZ1 LYS 6 -8.437 -24.143 5.542 50 HZ2 LYS 6 HZ2 LYS 6 -9.088 -23.466 6.890 51 HZ3 LYS 6 HZ3 LYS 6 -7.542 -23.119 6.447 52 HA PRO 7 HA PRO 7 -11.688 -16.051 2.012 53 HB2 PRO 7 HB1 PRO 7 -14.529 -17.166 2.057 54 HB3 PRO 7 HB2 PRO 7 -13.947 -15.630 1.403 55 HG2 PRO 7 HG2 PRO 7 -14.477 -17.659 -0.303 56 HG3 PRO 7 HG1 PRO 7 -12.985 -16.723 -0.549 57 HD2 PRO 7 HD2 PRO 7 -13.267 -19.451 0.849 58 HD3 PRO 7 HD1 PRO 7 -12.102 -18.946 -0.417 59 H ARG 8 HN ARG 8 -11.289 -15.493 4.032 60 HA ARG 8 HA ARG 8 -12.190 -17.143 6.398 61 HB2 ARG 8 HB2 ARG 8 -9.821 -16.395 6.067 62 HB3 ARG 8 HB1 ARG 8 -10.300 -14.727 6.278 63 HG2 ARG 8 HG1 ARG 8 -11.127 -15.324 8.643 64 HG3 ARG 8 HG2 ARG 8 -10.593 -16.968 8.417 65 HD2 ARG 8 HD2 ARG 8 -8.688 -14.525 8.224 66 HD3 ARG 8 HD1 ARG 8 -9.047 -15.362 9.743 67 HE ARG 8 HE ARG 8 -8.173 -17.417 7.911 68 HH11 ARG 8 1HH2 ARG 8 -6.773 -14.626 9.470 69 HH12 ARG 8 2HH2 ARG 8 -5.103 -15.367 9.447 70 HH21 ARG 8 2HH1 ARG 8 -6.251 -18.227 7.934 71 HH22 ARG 8 1HH1 ARG 8 -4.848 -17.300 8.627 72 H ARG 9 HN ARG 9 -12.727 -13.741 5.448 73 HA ARG 9 HA ARG 9 -14.783 -13.408 7.661 74 HB2 ARG 9 HB2 ARG 9 -14.846 -11.046 7.225 75 HB3 ARG 9 HB1 ARG 9 -13.241 -11.526 7.633 76 HG2 ARG 9 HG1 ARG 9 -14.187 -10.985 4.736 77 HG3 ARG 9 HG2 ARG 9 -13.626 -9.719 5.782 78 HD2 ARG 9 HD1 ARG 9 -11.811 -12.089 4.913 79 HD3 ARG 9 HD2 ARG 9 -11.961 -10.587 4.071 80 HE ARG 9 HE ARG 9 -10.767 -9.363 5.761 81 HH11 ARG 9 1HH1 ARG 9 -11.303 -12.584 6.906 82 HH12 ARG 9 2HH1 ARG 9 -9.976 -12.434 8.164 83 HH21 ARG 9 2HH2 ARG 9 -9.304 -9.211 7.210 84 HH22 ARG 9 1HH2 ARG 9 -8.910 -10.604 8.307 85 HA PRO 10 HA PRO 10 -18.016 -14.136 4.554 86 HB2 PRO 10 HB2 PRO 10 -20.266 -13.014 5.666 87 HB3 PRO 10 HB1 PRO 10 -19.438 -14.430 6.334 88 HG2 PRO 10 HG2 PRO 10 -19.161 -11.513 7.226 89 HG3 PRO 10 HG1 PRO 10 -19.441 -12.940 8.251 90 HD2 PRO 10 HD1 PRO 10 -16.917 -11.856 7.871 91 HD3 PRO 10 HD2 PRO 10 -17.141 -13.617 8.109 92 H TYR 11 HN TYR 11 -17.447 -13.155 2.724 93 HA TYR 11 HA TYR 11 -18.677 -10.428 2.066 94 HB2 TYR 11 HB1 TYR 11 -16.797 -9.602 0.912 95 HB3 TYR 11 HB2 TYR 11 -16.281 -10.074 2.496 96 HD1 TYR 11 HD1 TYR 11 -14.727 -12.083 2.775 97 HD2 TYR 11 HD2 TYR 11 -15.838 -10.656 -1.113 98 HE1 TYR 11 HE1 TYR 11 -12.912 -13.405 1.771 99 HE2 TYR 11 HE2 TYR 11 -14.044 -12.010 -2.118 100 HH TYR 11 HH TYR 11 -11.896 -14.013 -0.131 101 H ILE 12 HN ILE 12 -17.228 -13.197 0.363 102 HA ILE 12 HA ILE 12 -19.644 -13.336 -1.521 103 HB ILE 12 HB ILE 12 -16.689 -13.061 -2.287 104 HG12 ILE 12 1HG1 ILE 12 -17.857 -10.899 -2.150 105 HG13 ILE 12 2HG1 ILE 12 -17.311 -11.245 -3.767 106 HG21 ILE 12 2HG2 ILE 12 -18.808 -14.028 -4.283 107 HG22 ILE 12 3HG2 ILE 12 -17.124 -13.566 -4.643 108 HG23 ILE 12 1HG2 ILE 12 -17.451 -14.975 -3.629 109 HD11 ILE 12 1HD1 ILE 12 -19.554 -10.159 -3.779 110 HD12 ILE 12 2HD1 ILE 12 -20.249 -11.457 -2.790 111 HD13 ILE 12 3HD1 ILE 12 -19.708 -11.793 -4.458 112 H LEU 13 HN LEU 13 -20.419 -15.200 -0.667 113 HA LEU 13 HA LEU 13 -18.570 -17.506 0.095 114 HB2 LEU 13 HB1 LEU 13 -21.563 -17.046 0.604 115 HB3 LEU 13 HB2 LEU 13 -20.743 -18.529 1.010 116 HG LEU 13 HG LEU 13 -19.863 -15.840 2.215 117 HD11 LEU 13 2HD1 LEU 13 -22.270 -16.264 2.800 118 HD12 LEU 13 3HD1 LEU 13 -21.864 -17.892 3.388 119 HD13 LEU 13 1HD1 LEU 13 -21.237 -16.453 4.231 120 HD21 LEU 13 1HD2 LEU 13 -18.835 -17.283 4.000 121 HD22 LEU 13 2HD2 LEU 13 -18.176 -17.727 2.413 122 HD23 LEU 13 3HD2 LEU 13 -19.408 -18.754 3.179 Start of MODEL 16 1 H1 PCA 1 HN PCA 1 -2.706 -26.345 -10.192 2 HA PCA 1 HA PCA 1 -3.870 -24.005 -9.835 3 HB2 PCA 1 HB2 PCA 1 -4.535 -24.110 -7.076 4 HB3 PCA 1 HB1 PCA 1 -5.603 -24.520 -8.426 5 HG2 PCA 1 HG2 PCA 1 -5.650 -26.680 -7.447 6 HG3 PCA 1 HG1 PCA 1 -4.078 -26.441 -6.624 7 H LEU 2 HN LEU 2 -2.322 -22.504 -9.771 8 HA LEU 2 HA LEU 2 0.228 -22.891 -8.228 9 HB2 LEU 2 HB1 LEU 2 0.098 -22.113 -10.661 10 HB3 LEU 2 HB2 LEU 2 -0.604 -20.611 -10.103 11 HG LEU 2 HG LEU 2 1.585 -20.274 -8.686 12 HD11 LEU 2 2HD1 LEU 2 2.626 -22.493 -10.591 13 HD12 LEU 2 3HD1 LEU 2 3.618 -21.490 -9.509 14 HD13 LEU 2 1HD1 LEU 2 2.470 -22.651 -8.826 15 HD21 LEU 2 1HD2 LEU 2 1.779 -20.311 -11.775 16 HD22 LEU 2 2HD2 LEU 2 1.089 -19.000 -10.788 17 HD23 LEU 2 3HD2 LEU 2 2.816 -19.376 -10.671 18 H TYR 3 HN TYR 3 -2.159 -20.174 -8.268 19 HA TYR 3 HA TYR 3 -1.576 -19.734 -5.299 20 HB2 TYR 3 HB1 TYR 3 -0.270 -18.062 -6.728 21 HB3 TYR 3 HB2 TYR 3 -1.772 -17.448 -7.365 22 HD1 TYR 3 HD1 TYR 3 0.413 -17.636 -4.362 23 HD2 TYR 3 HD2 TYR 3 -3.291 -16.071 -5.889 24 HE1 TYR 3 HE1 TYR 3 0.266 -16.087 -2.448 25 HE2 TYR 3 HE2 TYR 3 -3.425 -14.536 -3.972 26 HH TYR 3 HH TYR 3 -2.462 -13.850 -2.079 27 H GLU 4 HN GLU 4 -3.436 -20.081 -4.279 28 HA GLU 4 HA GLU 4 -5.967 -18.771 -5.262 29 HB2 GLU 4 HB1 GLU 4 -7.416 -20.685 -4.915 30 HB3 GLU 4 HB2 GLU 4 -6.247 -20.939 -6.181 31 HG2 GLU 4 HG1 GLU 4 -6.410 -23.045 -5.122 32 HG3 GLU 4 HG2 GLU 4 -4.878 -22.426 -4.534 33 H ASN 5 HN ASN 5 -7.070 -17.789 -3.716 34 HA ASN 5 HA ASN 5 -5.988 -17.918 -0.869 35 HB2 ASN 5 HB2 ASN 5 -6.085 -15.709 -2.101 36 HB3 ASN 5 HB1 ASN 5 -7.838 -15.789 -2.117 37 HD21 ASN 5 1HD2 ASN 5 -8.896 -15.520 -0.018 38 HD22 ASN 5 2HD2 ASN 5 -7.927 -14.837 1.389 39 H LYS 6 HN LYS 6 -7.109 -18.704 0.746 40 HA LYS 6 HA LYS 6 -9.715 -20.114 0.302 41 HB2 LYS 6 HB1 LYS 6 -7.557 -20.969 1.519 42 HB3 LYS 6 HB2 LYS 6 -8.042 -19.958 2.873 43 HG2 LYS 6 HG1 LYS 6 -10.286 -21.282 2.905 44 HG3 LYS 6 HG2 LYS 6 -9.635 -22.285 1.601 45 HD2 LYS 6 HD1 LYS 6 -7.648 -22.903 3.098 46 HD3 LYS 6 HD2 LYS 6 -8.357 -21.943 4.401 47 HE2 LYS 6 HE2 LYS 6 -10.454 -23.428 4.329 48 HE3 LYS 6 HE1 LYS 6 -9.714 -24.392 3.044 49 HZ1 LYS 6 HZ1 LYS 6 -8.519 -24.031 5.801 50 HZ2 LYS 6 HZ2 LYS 6 -9.266 -25.401 5.281 51 HZ3 LYS 6 HZ3 LYS 6 -7.841 -24.929 4.610 52 HA PRO 7 HA PRO 7 -11.863 -16.368 2.024 53 HB2 PRO 7 HB1 PRO 7 -14.326 -18.170 2.100 54 HB3 PRO 7 HB2 PRO 7 -14.159 -16.525 1.456 55 HG2 PRO 7 HG2 PRO 7 -14.184 -18.626 -0.265 56 HG3 PRO 7 HG1 PRO 7 -13.003 -17.321 -0.525 57 HD2 PRO 7 HD1 PRO 7 -12.507 -20.047 0.806 58 HD3 PRO 7 HD2 PRO 7 -11.549 -19.208 -0.456 59 H ARG 8 HN ARG 8 -12.196 -15.559 3.991 60 HA ARG 8 HA ARG 8 -12.750 -17.391 6.392 61 HB2 ARG 8 HB1 ARG 8 -10.279 -16.864 6.087 62 HB3 ARG 8 HB2 ARG 8 -10.619 -15.169 6.382 63 HG2 ARG 8 HG1 ARG 8 -11.565 -15.871 8.723 64 HG3 ARG 8 HG2 ARG 8 -11.147 -17.520 8.323 65 HD2 ARG 8 HD1 ARG 8 -9.348 -16.818 9.677 66 HD3 ARG 8 HD2 ARG 8 -8.677 -16.790 8.038 67 HE ARG 8 HE ARG 8 -9.778 -14.129 8.670 68 HH11 ARG 8 2HH2 ARG 8 -7.079 -16.131 9.590 69 HH12 ARG 8 1HH2 ARG 8 -6.080 -14.683 10.090 70 HH21 ARG 8 2HH1 ARG 8 -8.611 -12.509 9.255 71 HH22 ARG 8 1HH1 ARG 8 -6.925 -12.742 9.898 72 H ARG 9 HN ARG 9 -12.610 -13.830 5.696 73 HA ARG 9 HA ARG 9 -14.813 -13.368 7.667 74 HB2 ARG 9 HB1 ARG 9 -14.556 -11.024 7.320 75 HB3 ARG 9 HB2 ARG 9 -12.980 -11.748 7.493 76 HG2 ARG 9 HG1 ARG 9 -12.828 -11.662 4.858 77 HG3 ARG 9 HG2 ARG 9 -14.262 -10.663 4.896 78 HD2 ARG 9 HD2 ARG 9 -11.639 -9.945 6.385 79 HD3 ARG 9 HD1 ARG 9 -11.995 -9.478 4.716 80 HE ARG 9 HE ARG 9 -14.206 -8.624 6.495 81 HH11 ARG 9 1HH1 ARG 9 -10.996 -7.685 5.496 82 HH12 ARG 9 2HH1 ARG 9 -11.315 -5.929 5.890 83 HH21 ARG 9 2HH2 ARG 9 -14.514 -6.614 6.940 84 HH22 ARG 9 1HH2 ARG 9 -13.209 -5.377 6.670 85 HA PRO 10 HA PRO 10 -18.192 -13.826 4.675 86 HB2 PRO 10 HB1 PRO 10 -19.821 -11.719 6.116 87 HB3 PRO 10 HB2 PRO 10 -20.203 -13.415 5.783 88 HG2 PRO 10 HG2 PRO 10 -19.464 -12.673 8.298 89 HG3 PRO 10 HG1 PRO 10 -18.826 -14.187 7.618 90 HD2 PRO 10 HD2 PRO 10 -17.414 -11.447 7.698 91 HD3 PRO 10 HD1 PRO 10 -16.815 -13.043 8.245 92 H TYR 11 HN TYR 11 -17.585 -13.100 2.714 93 HA TYR 11 HA TYR 11 -18.560 -10.373 1.822 94 HB2 TYR 11 HB2 TYR 11 -16.598 -9.626 0.716 95 HB3 TYR 11 HB1 TYR 11 -16.263 -9.889 2.394 96 HD1 TYR 11 HD2 TYR 11 -14.792 -11.823 3.099 97 HD2 TYR 11 HD1 TYR 11 -15.343 -10.863 -1.033 98 HE1 TYR 11 HE2 TYR 11 -12.812 -13.173 2.536 99 HE2 TYR 11 HE1 TYR 11 -13.361 -12.224 -1.608 100 HH TYR 11 HH TYR 11 -11.429 -13.818 0.901 101 H ILE 12 HN ILE 12 -17.010 -13.281 0.333 102 HA ILE 12 HA ILE 12 -18.924 -12.977 -2.003 103 HB ILE 12 HB ILE 12 -17.876 -14.949 -3.023 104 HG12 ILE 12 2HG1 ILE 12 -15.458 -14.722 -1.142 105 HG13 ILE 12 1HG1 ILE 12 -16.757 -15.834 -0.773 106 HG21 ILE 12 2HG2 ILE 12 -15.895 -13.730 -3.895 107 HG22 ILE 12 3HG2 ILE 12 -17.265 -12.623 -3.695 108 HG23 ILE 12 1HG2 ILE 12 -15.937 -12.614 -2.517 109 HD11 ILE 12 1HD1 ILE 12 -16.489 -16.997 -2.998 110 HD12 ILE 12 2HD1 ILE 12 -15.121 -15.924 -3.392 111 HD13 ILE 12 3HD1 ILE 12 -15.008 -17.049 -2.022 112 H LEU 13 HN LEU 13 -20.856 -13.817 -1.956 113 HA LEU 13 HA LEU 13 -21.638 -15.948 0.043 114 HB2 LEU 13 HB1 LEU 13 -22.931 -13.730 -0.321 115 HB3 LEU 13 HB2 LEU 13 -23.354 -14.322 -1.914 116 HG LEU 13 HG LEU 13 -24.449 -16.378 -0.702 117 HD11 LEU 13 2HD1 LEU 13 -24.221 -14.479 1.743 118 HD12 LEU 13 3HD1 LEU 13 -23.400 -16.049 1.578 119 HD13 LEU 13 1HD1 LEU 13 -25.169 -15.985 1.678 120 HD21 LEU 13 1HD2 LEU 13 -26.554 -15.077 -0.254 121 HD22 LEU 13 2HD2 LEU 13 -25.634 -13.549 -0.278 122 HD23 LEU 13 3HD2 LEU 13 -25.773 -14.536 -1.753 Start of MODEL 17 1 H1 PCA 1 HN PCA 1 2.499 -26.259 -9.869 2 HA PCA 1 HA PCA 1 1.689 -26.750 -7.255 3 HB2 PCA 1 HB2 PCA 1 2.735 -23.878 -7.035 4 HB3 PCA 1 HB1 PCA 1 2.650 -25.122 -5.772 5 HG2 PCA 1 HG2 PCA 1 4.629 -26.255 -6.654 6 HG3 PCA 1 HG1 PCA 1 5.004 -24.593 -7.204 7 H LEU 2 HN LEU 2 -0.458 -26.516 -7.163 8 HA LEU 2 HA LEU 2 -1.895 -24.401 -8.821 9 HB2 LEU 2 HB2 LEU 2 -2.406 -26.887 -8.992 10 HB3 LEU 2 HB1 LEU 2 -3.089 -26.848 -7.382 11 HG LEU 2 HG LEU 2 -4.099 -25.029 -9.676 12 HD11 LEU 2 1HD2 LEU 2 -5.132 -27.850 -8.933 13 HD12 LEU 2 2HD2 LEU 2 -5.863 -26.748 -10.123 14 HD13 LEU 2 3HD2 LEU 2 -4.252 -27.421 -10.421 15 HD21 LEU 2 2HD1 LEU 2 -6.261 -25.005 -8.373 16 HD22 LEU 2 3HD1 LEU 2 -4.953 -24.352 -7.396 17 HD23 LEU 2 1HD1 LEU 2 -5.529 -26.007 -7.100 18 H TYR 3 HN TYR 3 -2.325 -22.555 -7.799 19 HA TYR 3 HA TYR 3 -2.351 -22.329 -4.799 20 HB2 TYR 3 HB1 TYR 3 -1.180 -20.679 -6.371 21 HB3 TYR 3 HB2 TYR 3 -2.740 -20.144 -6.941 22 HD1 TYR 3 HD1 TYR 3 -0.387 -20.151 -4.056 23 HD2 TYR 3 HD2 TYR 3 -4.212 -18.752 -5.441 24 HE1 TYR 3 HE1 TYR 3 -0.495 -18.569 -2.178 25 HE2 TYR 3 HE2 TYR 3 -4.297 -17.161 -3.561 26 HH TYR 3 HH TYR 3 -1.655 -16.922 -1.215 27 H GLU 4 HN GLU 4 -4.089 -22.115 -3.542 28 HA GLU 4 HA GLU 4 -6.852 -21.480 -4.699 29 HB2 GLU 4 HB2 GLU 4 -6.192 -23.790 -2.773 30 HB3 GLU 4 HB1 GLU 4 -7.808 -23.142 -2.939 31 HG2 GLU 4 HG1 GLU 4 -6.282 -24.261 -5.374 32 HG3 GLU 4 HG2 GLU 4 -7.263 -25.265 -4.320 33 H ASN 5 HN ASN 5 -7.598 -19.754 -3.711 34 HA ASN 5 HA ASN 5 -6.494 -18.859 -1.008 35 HB2 ASN 5 HB2 ASN 5 -6.529 -17.281 -3.054 36 HB3 ASN 5 HB1 ASN 5 -8.271 -17.251 -2.932 37 HD21 ASN 5 1HD2 ASN 5 -5.276 -16.193 -1.417 38 HD22 ASN 5 2HD2 ASN 5 -6.146 -15.016 -0.299 39 H LYS 6 HN LYS 6 -7.597 -19.517 0.697 40 HA LYS 6 HA LYS 6 -10.506 -20.288 0.586 41 HB2 LYS 6 HB1 LYS 6 -10.299 -21.301 2.681 42 HB3 LYS 6 HB2 LYS 6 -9.051 -21.878 1.623 43 HG2 LYS 6 HG2 LYS 6 -8.556 -19.822 3.890 44 HG3 LYS 6 HG1 LYS 6 -8.499 -21.554 4.115 45 HD2 LYS 6 HD2 LYS 6 -6.631 -21.763 2.421 46 HD3 LYS 6 HD1 LYS 6 -6.641 -20.012 2.194 47 HE2 LYS 6 HE1 LYS 6 -6.116 -19.666 4.656 48 HE3 LYS 6 HE2 LYS 6 -6.073 -21.413 4.902 49 HZ1 LYS 6 HZ1 LYS 6 -4.217 -21.538 3.230 50 HZ2 LYS 6 HZ2 LYS 6 -3.789 -20.507 4.438 51 HZ3 LYS 6 HZ3 LYS 6 -4.270 -19.921 2.980 52 HA PRO 7 HA PRO 7 -11.400 -16.000 2.094 53 HB2 PRO 7 HB1 PRO 7 -14.293 -16.974 2.048 54 HB3 PRO 7 HB2 PRO 7 -13.610 -15.480 1.392 55 HG2 PRO 7 HG1 PRO 7 -14.197 -17.506 -0.305 56 HG3 PRO 7 HG2 PRO 7 -12.650 -16.651 -0.515 57 HD2 PRO 7 HD1 PRO 7 -13.115 -19.336 0.922 58 HD3 PRO 7 HD2 PRO 7 -11.911 -18.916 -0.332 59 H ARG 8 HN ARG 8 -11.078 -15.435 4.163 60 HA ARG 8 HA ARG 8 -12.105 -17.095 6.440 61 HB2 ARG 8 HB1 ARG 8 -10.670 -15.966 7.920 62 HB3 ARG 8 HB2 ARG 8 -9.803 -16.459 6.489 63 HG2 ARG 8 HG2 ARG 8 -9.820 -14.077 5.633 64 HG3 ARG 8 HG1 ARG 8 -10.681 -13.535 7.059 65 HD2 ARG 8 HD2 ARG 8 -7.906 -14.910 7.178 66 HD3 ARG 8 HD1 ARG 8 -8.138 -13.166 6.990 67 HE ARG 8 HE ARG 8 -9.660 -14.152 9.340 68 HH11 ARG 8 2HH1 ARG 8 -6.432 -13.272 8.368 69 HH12 ARG 8 1HH1 ARG 8 -5.959 -12.831 10.079 70 HH21 ARG 8 2HH2 ARG 8 -9.080 -13.646 11.273 71 HH22 ARG 8 1HH2 ARG 8 -7.400 -13.046 11.627 72 H ARG 9 HN ARG 9 -12.626 -13.609 5.721 73 HA ARG 9 HA ARG 9 -14.920 -13.597 7.711 74 HB2 ARG 9 HB2 ARG 9 -14.981 -11.209 7.588 75 HB3 ARG 9 HB1 ARG 9 -13.354 -11.739 7.845 76 HG2 ARG 9 HG1 ARG 9 -12.970 -10.004 6.365 77 HG3 ARG 9 HG2 ARG 9 -12.977 -11.348 5.253 78 HD2 ARG 9 HD1 ARG 9 -14.270 -9.709 4.123 79 HD3 ARG 9 HD2 ARG 9 -15.476 -10.788 4.745 80 HE ARG 9 HE ARG 9 -16.255 -9.143 6.350 81 HH11 ARG 9 2HH2 ARG 9 -13.542 -7.879 4.558 82 HH12 ARG 9 1HH2 ARG 9 -13.931 -6.163 5.055 83 HH21 ARG 9 1HH1 ARG 9 -16.631 -7.192 6.917 84 HH22 ARG 9 2HH1 ARG 9 -15.590 -5.817 6.337 85 HA PRO 10 HA PRO 10 -17.955 -14.264 4.422 86 HB2 PRO 10 HB1 PRO 10 -20.292 -13.203 5.430 87 HB3 PRO 10 HB2 PRO 10 -19.493 -14.647 6.072 88 HG2 PRO 10 HG1 PRO 10 -19.302 -11.785 7.140 89 HG3 PRO 10 HG2 PRO 10 -19.627 -13.271 8.063 90 HD2 PRO 10 HD1 PRO 10 -17.098 -12.160 7.919 91 HD3 PRO 10 HD2 PRO 10 -17.317 -13.934 8.008 92 H TYR 11 HN TYR 11 -17.348 -13.245 2.638 93 HA TYR 11 HA TYR 11 -18.523 -10.494 2.020 94 HB2 TYR 11 HB2 TYR 11 -16.601 -9.641 0.934 95 HB3 TYR 11 HB1 TYR 11 -16.197 -10.083 2.554 96 HD1 TYR 11 HD1 TYR 11 -15.585 -10.827 -1.027 97 HD2 TYR 11 HD2 TYR 11 -14.538 -11.955 2.981 98 HE1 TYR 11 HE1 TYR 11 -13.652 -12.100 -1.875 99 HE2 TYR 11 HE2 TYR 11 -12.607 -13.198 2.133 100 HH TYR 11 HH TYR 11 -11.426 -13.788 0.308 101 H ILE 12 HN ILE 12 -17.050 -13.265 0.230 102 HA ILE 12 HA ILE 12 -18.955 -12.661 -2.045 103 HB ILE 12 HB ILE 12 -16.614 -12.945 -2.560 104 HG12 ILE 12 2HG1 ILE 12 -18.170 -15.166 -3.992 105 HG13 ILE 12 1HG1 ILE 12 -18.647 -13.492 -4.148 106 HG21 ILE 12 2HG2 ILE 12 -15.453 -15.136 -2.687 107 HG22 ILE 12 3HG2 ILE 12 -16.842 -15.968 -1.960 108 HG23 ILE 12 1HG2 ILE 12 -15.896 -14.803 -1.005 109 HD11 ILE 12 1HD1 ILE 12 -17.191 -14.078 -6.044 110 HD12 ILE 12 2HD1 ILE 12 -15.864 -14.553 -4.962 111 HD13 ILE 12 3HD1 ILE 12 -16.379 -12.849 -5.052 112 H LEU 13 HN LEU 13 -20.885 -13.132 -1.184 113 HA LEU 13 HA LEU 13 -21.545 -15.912 -0.169 114 HB2 LEU 13 HB2 LEU 13 -22.197 -13.798 1.032 115 HB3 LEU 13 HB1 LEU 13 -23.252 -13.343 -0.289 116 HG LEU 13 HG LEU 13 -23.596 -15.982 1.279 117 HD11 LEU 13 1HD2 LEU 13 -24.884 -13.239 1.920 118 HD12 LEU 13 2HD2 LEU 13 -23.664 -14.072 2.911 119 HD13 LEU 13 3HD2 LEU 13 -25.278 -14.782 2.718 120 HD21 LEU 13 2HD1 LEU 13 -26.015 -15.794 0.554 121 HD22 LEU 13 3HD1 LEU 13 -24.944 -15.874 -0.849 122 HD23 LEU 13 1HD1 LEU 13 -25.633 -14.313 -0.363 Start of MODEL 18 1 H1 PCA 1 HN PCA 1 5.197 -23.454 -7.925 2 HA PCA 1 HA PCA 1 3.917 -24.058 -5.707 3 HB2 PCA 1 HB2 PCA 1 5.286 -23.195 -4.086 4 HB3 PCA 1 HB1 PCA 1 4.315 -21.716 -4.149 5 HG2 PCA 1 HG2 PCA 1 5.969 -20.589 -5.505 6 HG3 PCA 1 HG1 PCA 1 7.073 -21.787 -4.762 7 H LEU 2 HN LEU 2 1.792 -23.862 -6.042 8 HA LEU 2 HA LEU 2 0.611 -21.460 -7.481 9 HB2 LEU 2 HB1 LEU 2 0.169 -23.885 -8.212 10 HB3 LEU 2 HB2 LEU 2 -0.680 -24.131 -6.701 11 HG LEU 2 HG LEU 2 -2.273 -22.172 -7.434 12 HD11 LEU 2 2HD1 LEU 2 -0.834 -21.218 -9.303 13 HD12 LEU 2 3HD1 LEU 2 -2.414 -21.746 -9.903 14 HD13 LEU 2 1HD1 LEU 2 -0.976 -22.750 -10.197 15 HD21 LEU 2 1HD2 LEU 2 -2.224 -24.781 -9.098 16 HD22 LEU 2 2HD2 LEU 2 -2.942 -24.582 -7.480 17 HD23 LEU 2 3HD2 LEU 2 -3.631 -23.713 -8.860 18 H TYR 3 HN TYR 3 -0.068 -19.828 -6.224 19 HA TYR 3 HA TYR 3 -0.769 -20.213 -3.311 20 HB2 TYR 3 HB2 TYR 3 0.717 -18.332 -4.126 21 HB3 TYR 3 HB1 TYR 3 -0.629 -17.640 -4.996 22 HD1 TYR 3 HD1 TYR 3 0.813 -18.270 -1.617 23 HD2 TYR 3 HD2 TYR 3 -2.493 -16.514 -3.737 24 HE1 TYR 3 HE1 TYR 3 0.131 -17.062 0.422 25 HE2 TYR 3 HE2 TYR 3 -3.155 -15.312 -1.699 26 HH TYR 3 HH TYR 3 -2.522 -14.738 0.391 27 H GLU 4 HN GLU 4 -2.771 -20.555 -2.640 28 HA GLU 4 HA GLU 4 -5.186 -19.449 -4.172 29 HB2 GLU 4 HB1 GLU 4 -4.726 -21.961 -4.615 30 HB3 GLU 4 HB2 GLU 4 -5.049 -22.257 -2.918 31 HG2 GLU 4 HG1 GLU 4 -7.115 -22.744 -4.044 32 HG3 GLU 4 HG2 GLU 4 -7.429 -21.168 -3.328 33 H ASN 5 HN ASN 5 -6.227 -18.113 -2.856 34 HA ASN 5 HA ASN 5 -5.780 -18.172 0.144 35 HB2 ASN 5 HB1 ASN 5 -5.585 -16.034 -1.295 36 HB3 ASN 5 HB2 ASN 5 -7.320 -16.082 -1.508 37 HD21 ASN 5 2HD2 ASN 5 -4.747 -15.590 0.856 38 HD22 ASN 5 1HD2 ASN 5 -5.871 -14.745 2.046 39 H LYS 6 HN LYS 6 -7.241 -18.882 1.569 40 HA LYS 6 HA LYS 6 -9.857 -20.119 0.691 41 HB2 LYS 6 HB2 LYS 6 -8.453 -20.005 3.415 42 HB3 LYS 6 HB1 LYS 6 -10.008 -20.749 3.190 43 HG2 LYS 6 HG1 LYS 6 -7.510 -21.700 1.640 44 HG3 LYS 6 HG2 LYS 6 -7.923 -22.273 3.248 45 HD2 LYS 6 HD1 LYS 6 -10.174 -23.094 2.409 46 HD3 LYS 6 HD2 LYS 6 -9.757 -22.562 0.777 47 HE2 LYS 6 HE2 LYS 6 -7.731 -24.126 0.784 48 HE3 LYS 6 HE1 LYS 6 -8.137 -24.651 2.420 49 HZ1 LYS 6 HZ1 LYS 6 -9.109 -26.203 0.736 50 HZ2 LYS 6 HZ2 LYS 6 -10.337 -25.467 1.544 51 HZ3 LYS 6 HZ3 LYS 6 -9.953 -24.986 0.025 52 HA PRO 7 HA PRO 7 -11.874 -16.108 1.878 53 HB2 PRO 7 HB1 PRO 7 -14.474 -17.643 1.523 54 HB3 PRO 7 HB2 PRO 7 -13.990 -16.059 0.888 55 HG2 PRO 7 HG1 PRO 7 -13.937 -18.228 -0.756 56 HG3 PRO 7 HG2 PRO 7 -12.587 -17.071 -0.817 57 HD2 PRO 7 HD2 PRO 7 -12.670 -19.761 0.668 58 HD3 PRO 7 HD1 PRO 7 -11.406 -19.095 -0.415 59 H ARG 8 HN ARG 8 -11.122 -16.208 3.988 60 HA ARG 8 HA ARG 8 -12.634 -17.425 6.216 61 HB2 ARG 8 HB2 ARG 8 -10.090 -17.020 6.028 62 HB3 ARG 8 HB1 ARG 8 -10.394 -15.325 6.314 63 HG2 ARG 8 HG2 ARG 8 -9.763 -16.053 8.431 64 HG3 ARG 8 HG1 ARG 8 -11.507 -16.052 8.597 65 HD2 ARG 8 HD2 ARG 8 -11.521 -18.576 8.154 66 HD3 ARG 8 HD1 ARG 8 -9.784 -18.574 7.974 67 HE ARG 8 HE ARG 8 -11.360 -18.027 10.558 68 HH11 ARG 8 2HH1 ARG 8 -8.202 -18.521 9.158 69 HH12 ARG 8 1HH1 ARG 8 -7.437 -18.723 10.806 70 HH21 ARG 8 1HH2 ARG 8 -10.445 -18.249 12.396 71 HH22 ARG 8 2HH2 ARG 8 -8.659 -18.563 12.533 72 H ARG 9 HN ARG 9 -12.514 -14.042 5.122 73 HA ARG 9 HA ARG 9 -14.351 -13.005 7.286 74 HB2 ARG 9 HB2 ARG 9 -13.342 -11.770 4.661 75 HB3 ARG 9 HB1 ARG 9 -14.418 -10.926 5.756 76 HG2 ARG 9 HG1 ARG 9 -12.628 -11.004 7.561 77 HG3 ARG 9 HG2 ARG 9 -11.539 -11.796 6.418 78 HD2 ARG 9 HD2 ARG 9 -11.728 -9.783 4.848 79 HD3 ARG 9 HD1 ARG 9 -12.815 -8.995 6.011 80 HE ARG 9 HE ARG 9 -10.305 -9.827 7.350 81 HH11 ARG 9 2HH1 ARG 9 -11.492 -7.337 5.213 82 HH12 ARG 9 1HH1 ARG 9 -10.197 -6.167 5.759 83 HH21 ARG 9 1HH2 ARG 9 -8.861 -8.474 7.929 84 HH22 ARG 9 2HH2 ARG 9 -8.787 -6.800 7.222 85 HA PRO 10 HA PRO 10 -18.028 -14.161 4.669 86 HB2 PRO 10 HB2 PRO 10 -20.072 -12.982 6.065 87 HB3 PRO 10 HB1 PRO 10 -19.158 -14.376 6.663 88 HG2 PRO 10 HG1 PRO 10 -18.745 -11.428 7.386 89 HG3 PRO 10 HG2 PRO 10 -18.879 -12.812 8.497 90 HD2 PRO 10 HD2 PRO 10 -16.426 -11.766 7.696 91 HD3 PRO 10 HD1 PRO 10 -16.627 -13.509 8.063 92 H TYR 11 HN TYR 11 -16.880 -12.863 3.051 93 HA TYR 11 HA TYR 11 -18.639 -10.528 2.100 94 HB2 TYR 11 HB1 TYR 11 -16.801 -9.478 0.977 95 HB3 TYR 11 HB2 TYR 11 -16.534 -9.648 2.678 96 HD1 TYR 11 HD1 TYR 11 -15.606 -11.500 -0.556 97 HD2 TYR 11 HD2 TYR 11 -14.307 -10.067 3.280 98 HE1 TYR 11 HE1 TYR 11 -13.331 -12.296 -1.024 99 HE2 TYR 11 HE2 TYR 11 -12.015 -10.815 2.764 100 HH TYR 11 HH TYR 11 -10.674 -11.783 1.267 101 H ILE 12 HN ILE 12 -17.129 -13.478 0.810 102 HA ILE 12 HA ILE 12 -18.440 -12.928 -1.880 103 HB ILE 12 HB ILE 12 -16.090 -13.602 -1.787 104 HG12 ILE 12 1HG1 ILE 12 -17.243 -13.714 -3.874 105 HG13 ILE 12 2HG1 ILE 12 -16.029 -14.960 -3.746 106 HG21 ILE 12 2HG2 ILE 12 -15.301 -15.897 -1.526 107 HG22 ILE 12 3HG2 ILE 12 -16.927 -16.471 -1.095 108 HG23 ILE 12 1HG2 ILE 12 -16.064 -15.356 -0.018 109 HD11 ILE 12 1HD1 ILE 12 -19.084 -15.436 -3.537 110 HD12 ILE 12 2HD1 ILE 12 -17.853 -16.709 -3.351 111 HD13 ILE 12 3HD1 ILE 12 -18.028 -15.851 -4.898 112 H LEU 13 HN LEU 13 -20.547 -13.013 -1.343 113 HA LEU 13 HA LEU 13 -21.800 -15.581 -0.275 114 HB2 LEU 13 HB2 LEU 13 -22.988 -12.812 -0.881 115 HB3 LEU 13 HB1 LEU 13 -23.950 -14.175 -0.373 116 HG LEU 13 HG LEU 13 -21.670 -13.066 1.374 117 HD11 LEU 13 2HD1 LEU 13 -23.366 -11.263 0.971 118 HD12 LEU 13 3HD1 LEU 13 -24.681 -12.351 1.473 119 HD13 LEU 13 1HD1 LEU 13 -23.448 -11.830 2.650 120 HD21 LEU 13 1HD2 LEU 13 -22.886 -14.239 3.239 121 HD22 LEU 13 2HD2 LEU 13 -22.434 -15.404 1.979 122 HD23 LEU 13 3HD2 LEU 13 -24.115 -14.834 2.097 Start of MODEL 19 1 H1 PCA 1 HN PCA 1 3.720 -24.390 -0.762 2 HA PCA 1 HA PCA 1 4.379 -22.063 -2.129 3 HB2 PCA 1 HB2 PCA 1 4.336 -22.450 -4.499 4 HB3 PCA 1 HB1 PCA 1 3.116 -23.733 -4.365 5 HG2 PCA 1 HG2 PCA 1 5.014 -25.172 -4.487 6 HG3 PCA 1 HG1 PCA 1 6.110 -23.959 -3.758 7 H LEU 2 HN LEU 2 2.874 -20.579 -1.685 8 HA LEU 2 HA LEU 2 -0.062 -21.340 -1.361 9 HB2 LEU 2 HB2 LEU 2 1.261 -20.210 0.474 10 HB3 LEU 2 HB1 LEU 2 1.373 -18.756 -0.493 11 HG LEU 2 HG LEU 2 -1.334 -20.041 0.287 12 HD11 LEU 2 1HD2 LEU 2 -0.032 -19.582 2.381 13 HD12 LEU 2 2HD2 LEU 2 0.244 -17.900 1.868 14 HD13 LEU 2 3HD2 LEU 2 -1.402 -18.469 2.236 15 HD21 LEU 2 2HD1 LEU 2 -2.241 -17.704 0.008 16 HD22 LEU 2 3HD1 LEU 2 -1.531 -18.264 -1.506 17 HD23 LEU 2 1HD1 LEU 2 -0.635 -17.117 -0.486 18 H TYR 3 HN TYR 3 -1.199 -21.145 -3.163 19 HA TYR 3 HA TYR 3 -0.815 -18.720 -5.018 20 HB2 TYR 3 HB1 TYR 3 0.127 -20.856 -5.965 21 HB3 TYR 3 HB2 TYR 3 -1.445 -21.605 -5.892 22 HD1 TYR 3 HD1 TYR 3 0.622 -19.016 -7.619 23 HD2 TYR 3 HD2 TYR 3 -3.217 -20.947 -7.524 24 HE1 TYR 3 HE1 TYR 3 0.078 -18.074 -9.836 25 HE2 TYR 3 HE2 TYR 3 -3.753 -19.992 -9.719 26 HH TYR 3 HH TYR 3 -3.054 -18.700 -11.384 27 H GLU 4 HN GLU 4 -3.391 -21.229 -4.445 28 HA GLU 4 HA GLU 4 -5.508 -19.146 -4.924 29 HB2 GLU 4 HB1 GLU 4 -5.723 -22.120 -4.168 30 HB3 GLU 4 HB2 GLU 4 -7.108 -21.058 -4.322 31 HG2 GLU 4 HG2 GLU 4 -6.584 -20.607 -6.748 32 HG3 GLU 4 HG1 GLU 4 -5.175 -21.664 -6.646 33 H ASN 5 HN ASN 5 -6.487 -18.002 -3.416 34 HA ASN 5 HA ASN 5 -5.784 -18.326 -0.498 35 HB2 ASN 5 HB2 ASN 5 -6.709 -16.132 -0.115 36 HB3 ASN 5 HB1 ASN 5 -5.515 -16.101 -1.378 37 HD21 ASN 5 1HD2 ASN 5 -6.286 -15.666 -3.583 38 HD22 ASN 5 2HD2 ASN 5 -7.930 -14.852 -3.771 39 H LYS 6 HN LYS 6 -7.076 -19.067 1.044 40 HA LYS 6 HA LYS 6 -9.826 -20.168 0.385 41 HB2 LYS 6 HB2 LYS 6 -8.082 -20.431 2.897 42 HB3 LYS 6 HB1 LYS 6 -9.705 -21.075 2.769 43 HG2 LYS 6 HG1 LYS 6 -8.998 -22.556 0.814 44 HG3 LYS 6 HG2 LYS 6 -7.386 -21.887 0.912 45 HD2 LYS 6 HD1 LYS 6 -7.125 -23.899 2.049 46 HD3 LYS 6 HD2 LYS 6 -7.242 -22.744 3.365 47 HE2 LYS 6 HE1 LYS 6 -9.728 -23.382 3.660 48 HE3 LYS 6 HE2 LYS 6 -9.579 -24.521 2.320 49 HZ1 LYS 6 HZ1 LYS 6 -7.959 -24.670 4.873 50 HZ2 LYS 6 HZ2 LYS 6 -9.194 -25.684 4.486 51 HZ3 LYS 6 HZ3 LYS 6 -7.797 -25.714 3.623 52 HA PRO 7 HA PRO 7 -11.499 -16.217 2.138 53 HB2 PRO 7 HB2 PRO 7 -14.161 -17.720 2.071 54 HB3 PRO 7 HB1 PRO 7 -13.796 -16.079 1.509 55 HG2 PRO 7 HG2 PRO 7 -14.000 -18.080 -0.310 56 HG3 PRO 7 HG1 PRO 7 -12.662 -16.921 -0.477 57 HD2 PRO 7 HD1 PRO 7 -12.551 -19.739 0.749 58 HD3 PRO 7 HD2 PRO 7 -11.448 -18.971 -0.440 59 H ARG 8 HN ARG 8 -11.734 -15.451 4.123 60 HA ARG 8 HA ARG 8 -12.458 -17.317 6.464 61 HB2 ARG 8 HB2 ARG 8 -10.039 -16.606 6.256 62 HB3 ARG 8 HB1 ARG 8 -10.509 -14.936 6.516 63 HG2 ARG 8 HG2 ARG 8 -11.480 -15.666 8.830 64 HG3 ARG 8 HG1 ARG 8 -10.952 -17.293 8.469 65 HD2 ARG 8 HD2 ARG 8 -9.267 -16.476 9.880 66 HD3 ARG 8 HD1 ARG 8 -8.515 -16.421 8.279 67 HE ARG 8 HE ARG 8 -9.690 -13.817 8.628 68 HH11 ARG 8 1HH1 ARG 8 -7.301 -15.664 10.368 69 HH12 ARG 8 2HH1 ARG 8 -6.508 -14.155 11.028 70 HH21 ARG 8 2HH2 ARG 8 -8.747 -12.123 9.392 71 HH22 ARG 8 1HH2 ARG 8 -7.297 -12.262 10.482 72 H ARG 9 HN ARG 9 -12.563 -13.769 5.817 73 HA ARG 9 HA ARG 9 -14.913 -13.465 7.659 74 HB2 ARG 9 HB1 ARG 9 -14.807 -11.114 7.290 75 HB3 ARG 9 HB2 ARG 9 -13.226 -11.696 7.688 76 HG2 ARG 9 HG1 ARG 9 -14.112 -10.994 4.799 77 HG3 ARG 9 HG2 ARG 9 -13.495 -9.810 5.921 78 HD2 ARG 9 HD1 ARG 9 -11.288 -11.117 6.107 79 HD3 ARG 9 HD2 ARG 9 -11.889 -12.235 4.905 80 HE ARG 9 HE ARG 9 -11.885 -10.514 3.146 81 HH11 ARG 9 2HH2 ARG 9 -10.526 -9.288 6.119 82 HH12 ARG 9 1HH2 ARG 9 -9.647 -7.954 5.230 83 HH21 ARG 9 1HH1 ARG 9 -10.882 -8.982 2.197 84 HH22 ARG 9 2HH1 ARG 9 -9.863 -7.800 3.129 85 HA PRO 10 HA PRO 10 -18.046 -14.052 4.443 86 HB2 PRO 10 HB1 PRO 10 -20.277 -12.766 5.436 87 HB3 PRO 10 HB2 PRO 10 -19.579 -14.236 6.134 88 HG2 PRO 10 HG2 PRO 10 -19.151 -11.348 7.056 89 HG3 PRO 10 HG1 PRO 10 -19.566 -12.760 8.056 90 HD2 PRO 10 HD1 PRO 10 -16.966 -11.844 7.812 91 HD3 PRO 10 HD2 PRO 10 -17.313 -13.591 7.997 92 H TYR 11 HN TYR 11 -17.479 -13.178 2.570 93 HA TYR 11 HA TYR 11 -18.433 -10.364 1.868 94 HB2 TYR 11 HB2 TYR 11 -16.467 -9.708 0.713 95 HB3 TYR 11 HB1 TYR 11 -16.077 -10.109 2.353 96 HD1 TYR 11 HD1 TYR 11 -15.583 -11.082 -1.193 97 HD2 TYR 11 HD2 TYR 11 -14.578 -12.057 2.858 98 HE1 TYR 11 HE1 TYR 11 -13.820 -12.614 -1.992 99 HE2 TYR 11 HE2 TYR 11 -12.818 -13.582 2.060 100 HH TYR 11 HH TYR 11 -11.743 -14.410 0.243 101 H ILE 12 HN ILE 12 -17.270 -13.340 0.170 102 HA ILE 12 HA ILE 12 -19.223 -12.717 -2.068 103 HB ILE 12 HB ILE 12 -18.481 -14.806 -3.165 104 HG12 ILE 12 2HG1 ILE 12 -15.958 -14.877 -1.415 105 HG13 ILE 12 1HG1 ILE 12 -17.356 -15.835 -0.981 106 HG21 ILE 12 2HG2 ILE 12 -17.647 -12.559 -3.861 107 HG22 ILE 12 3HG2 ILE 12 -16.433 -13.817 -4.146 108 HG23 ILE 12 1HG2 ILE 12 -16.261 -12.718 -2.765 109 HD11 ILE 12 1HD1 ILE 12 -15.874 -16.096 -3.679 110 HD12 ILE 12 2HD1 ILE 12 -15.820 -17.233 -2.312 111 HD13 ILE 12 3HD1 ILE 12 -17.333 -17.009 -3.215 112 H LEU 13 HN LEU 13 -21.248 -13.314 -1.950 113 HA LEU 13 HA LEU 13 -22.150 -15.552 -0.073 114 HB2 LEU 13 HB2 LEU 13 -23.748 -13.253 -1.368 115 HB3 LEU 13 HB1 LEU 13 -24.456 -14.627 -0.564 116 HG LEU 13 HG LEU 13 -23.110 -13.991 1.570 117 HD11 LEU 13 1HD2 LEU 13 -21.544 -12.272 0.607 118 HD12 LEU 13 2HD2 LEU 13 -22.918 -11.265 0.101 119 HD13 LEU 13 3HD2 LEU 13 -22.581 -11.535 1.830 120 HD21 LEU 13 2HD1 LEU 13 -24.902 -12.373 2.265 121 HD22 LEU 13 3HD1 LEU 13 -25.592 -13.714 1.332 122 HD23 LEU 13 1HD1 LEU 13 -25.365 -12.126 0.562 Start of MODEL 20 1 H1 PCA 1 HN PCA 1 -5.265 -21.461 -13.010 2 HA PCA 1 HA PCA 1 -5.869 -23.316 -11.232 3 HB2 PCA 1 HB2 PCA 1 -3.956 -23.445 -9.974 4 HB3 PCA 1 HB1 PCA 1 -4.675 -22.255 -8.878 5 HG2 PCA 1 HG2 PCA 1 -2.284 -21.799 -10.303 6 HG3 PCA 1 HG1 PCA 1 -3.374 -20.466 -9.828 7 H LEU 2 HN LEU 2 -7.963 -23.070 -10.743 8 HA LEU 2 HA LEU 2 -9.199 -20.388 -10.200 9 HB2 LEU 2 HB1 LEU 2 -10.432 -23.191 -10.381 10 HB3 LEU 2 HB2 LEU 2 -11.379 -21.764 -10.053 11 HG LEU 2 HG LEU 2 -9.681 -21.999 -12.611 12 HD11 LEU 2 2HD1 LEU 2 -12.662 -22.740 -12.228 13 HD12 LEU 2 3HD1 LEU 2 -11.787 -22.693 -13.777 14 HD13 LEU 2 1HD1 LEU 2 -11.337 -23.885 -12.544 15 HD21 LEU 2 1HD2 LEU 2 -11.236 -20.234 -13.481 16 HD22 LEU 2 2HD2 LEU 2 -12.112 -20.193 -11.934 17 HD23 LEU 2 3HD2 LEU 2 -10.423 -19.643 -12.024 18 H TYR 3 HN TYR 3 -9.017 -23.376 -8.192 19 HA TYR 3 HA TYR 3 -9.861 -21.738 -5.750 20 HB2 TYR 3 HB1 TYR 3 -11.062 -23.900 -6.264 21 HB3 TYR 3 HB2 TYR 3 -9.568 -24.782 -6.073 22 HD1 TYR 3 HD1 TYR 3 -12.243 -22.902 -4.268 23 HD2 TYR 3 HD2 TYR 3 -8.575 -25.102 -3.808 24 HE1 TYR 3 HE1 TYR 3 -12.675 -23.139 -1.848 25 HE2 TYR 3 HE2 TYR 3 -9.010 -25.326 -1.412 26 HH TYR 3 HH TYR 3 -10.345 -24.970 0.136 27 H GLU 4 HN GLU 4 -8.212 -20.766 -4.815 28 HA GLU 4 HA GLU 4 -5.691 -22.308 -4.067 29 HB2 GLU 4 HB2 GLU 4 -5.335 -21.027 -6.262 30 HB3 GLU 4 HB1 GLU 4 -5.550 -19.523 -5.386 31 HG2 GLU 4 HG1 GLU 4 -3.511 -20.146 -3.926 32 HG3 GLU 4 HG2 GLU 4 -3.338 -21.638 -4.855 33 H ASN 5 HN ASN 5 -7.037 -18.993 -3.621 34 HA ASN 5 HA ASN 5 -6.198 -19.023 -0.709 35 HB2 ASN 5 HB1 ASN 5 -7.582 -16.826 -2.389 36 HB3 ASN 5 HB2 ASN 5 -7.212 -16.674 -0.692 37 HD21 ASN 5 1HD2 ASN 5 -5.711 -16.764 -3.860 38 HD22 ASN 5 2HD2 ASN 5 -4.098 -16.178 -3.214 39 H LYS 6 HN LYS 6 -7.486 -19.552 0.930 40 HA LYS 6 HA LYS 6 -10.421 -20.202 0.532 41 HB2 LYS 6 HB2 LYS 6 -8.567 -20.569 2.960 42 HB3 LYS 6 HB1 LYS 6 -10.279 -20.932 2.990 43 HG2 LYS 6 HG2 LYS 6 -9.982 -22.638 1.135 44 HG3 LYS 6 HG1 LYS 6 -8.275 -22.272 1.077 45 HD2 LYS 6 HD1 LYS 6 -8.257 -24.216 2.395 46 HD3 LYS 6 HD2 LYS 6 -8.092 -22.946 3.564 47 HE2 LYS 6 HE1 LYS 6 -9.620 -24.423 4.596 48 HE3 LYS 6 HE2 LYS 6 -10.655 -23.119 4.041 49 HZ1 LYS 6 HZ1 LYS 6 -10.248 -25.740 2.580 50 HZ2 LYS 6 HZ2 LYS 6 -11.588 -25.352 3.436 51 HZ3 LYS 6 HZ3 LYS 6 -11.248 -24.535 2.054 52 HA PRO 7 HA PRO 7 -11.234 -15.951 2.250 53 HB2 PRO 7 HB2 PRO 7 -13.985 -15.831 2.011 54 HB3 PRO 7 HB1 PRO 7 -12.860 -15.723 0.650 55 HG2 PRO 7 HG2 PRO 7 -14.382 -18.196 1.589 56 HG3 PRO 7 HG1 PRO 7 -14.252 -17.556 -0.066 57 HD2 PRO 7 HD2 PRO 7 -12.642 -19.618 0.854 58 HD3 PRO 7 HD1 PRO 7 -12.020 -18.427 -0.332 59 H ARG 8 HN ARG 8 -11.031 -15.525 4.331 60 HA ARG 8 HA ARG 8 -12.226 -17.256 6.496 61 HB2 ARG 8 HB1 ARG 8 -10.280 -14.871 6.693 62 HB3 ARG 8 HB2 ARG 8 -10.979 -15.675 8.070 63 HG2 ARG 8 HG1 ARG 8 -8.954 -16.759 7.995 64 HG3 ARG 8 HG2 ARG 8 -10.005 -17.913 7.219 65 HD2 ARG 8 HD2 ARG 8 -8.060 -17.965 5.859 66 HD3 ARG 8 HD1 ARG 8 -9.157 -17.008 4.931 67 HE ARG 8 HE ARG 8 -7.858 -14.974 5.347 68 HH11 ARG 8 2HH2 ARG 8 -6.438 -17.682 7.016 69 HH12 ARG 8 1HH2 ARG 8 -4.840 -16.812 7.200 70 HH21 ARG 8 2HH1 ARG 8 -6.040 -14.018 5.601 71 HH22 ARG 8 1HH1 ARG 8 -4.655 -14.841 6.444 72 H ARG 9 HN ARG 9 -12.524 -13.741 5.819 73 HA ARG 9 HA ARG 9 -14.875 -13.541 7.695 74 HB2 ARG 9 HB1 ARG 9 -14.870 -11.186 7.365 75 HB3 ARG 9 HB2 ARG 9 -13.271 -11.703 7.789 76 HG2 ARG 9 HG2 ARG 9 -14.138 -10.971 4.904 77 HG3 ARG 9 HG1 ARG 9 -13.560 -9.803 6.071 78 HD2 ARG 9 HD1 ARG 9 -11.334 -11.001 6.240 79 HD3 ARG 9 HD2 ARG 9 -11.881 -12.161 5.004 80 HE ARG 9 HE ARG 9 -12.254 -9.433 3.973 81 HH11 ARG 9 2HH1 ARG 9 -9.676 -11.665 4.627 82 HH12 ARG 9 1HH1 ARG 9 -8.620 -10.945 3.312 83 HH21 ARG 9 2HH2 ARG 9 -11.021 -8.627 2.509 84 HH22 ARG 9 1HH2 ARG 9 -9.364 -9.303 2.194 85 HA PRO 10 HA PRO 10 -17.866 -14.276 4.367 86 HB2 PRO 10 HB2 PRO 10 -20.218 -13.221 5.361 87 HB3 PRO 10 HB1 PRO 10 -19.422 -14.667 6.000 88 HG2 PRO 10 HG1 PRO 10 -19.241 -11.808 7.080 89 HG3 PRO 10 HG2 PRO 10 -19.569 -13.298 7.996 90 HD2 PRO 10 HD2 PRO 10 -17.040 -12.179 7.875 91 HD3 PRO 10 HD1 PRO 10 -17.255 -13.956 7.947 92 H TYR 11 HN TYR 11 -17.353 -13.272 2.552 93 HA TYR 11 HA TYR 11 -18.495 -10.495 1.974 94 HB2 TYR 11 HB2 TYR 11 -16.567 -9.698 0.829 95 HB3 TYR 11 HB1 TYR 11 -16.160 -10.134 2.455 96 HD1 TYR 11 HD2 TYR 11 -15.664 -11.052 -1.133 97 HD2 TYR 11 HD1 TYR 11 -14.492 -11.914 2.904 98 HE1 TYR 11 HE2 TYR 11 -13.762 -12.368 -1.962 99 HE2 TYR 11 HE1 TYR 11 -12.579 -13.221 2.068 100 HH TYR 11 HH TYR 11 -12.012 -13.631 -1.413 101 H ILE 12 HN ILE 12 -17.214 -13.344 0.187 102 HA ILE 12 HA ILE 12 -19.069 -12.643 -2.103 103 HB ILE 12 HB ILE 12 -16.710 -13.153 -2.604 104 HG12 ILE 12 1HG1 ILE 12 -17.168 -14.882 -4.497 105 HG13 ILE 12 2HG1 ILE 12 -18.820 -14.958 -3.920 106 HG21 ILE 12 2HG2 ILE 12 -15.760 -15.416 -2.638 107 HG22 ILE 12 3HG2 ILE 12 -16.221 -15.018 -0.974 108 HG23 ILE 12 1HG2 ILE 12 -17.239 -16.113 -1.937 109 HD11 ILE 12 1HD1 ILE 12 -18.555 -13.356 -5.836 110 HD12 ILE 12 2HD1 ILE 12 -19.055 -12.439 -4.402 111 HD13 ILE 12 3HD1 ILE 12 -17.352 -12.408 -4.936 112 H LEU 13 HN LEU 13 -21.090 -13.299 -1.951 113 HA LEU 13 HA LEU 13 -21.898 -15.745 -0.320 114 HB2 LEU 13 HB1 LEU 13 -23.559 -13.489 -1.577 115 HB3 LEU 13 HB2 LEU 13 -24.267 -14.865 -0.775 116 HG LEU 13 HG LEU 13 -22.349 -12.964 0.702 117 HD11 LEU 13 1HD2 LEU 13 -24.397 -11.823 1.607 118 HD12 LEU 13 2HD2 LEU 13 -25.440 -12.826 0.565 119 HD13 LEU 13 3HD2 LEU 13 -24.311 -11.656 -0.157 120 HD21 LEU 13 2HD1 LEU 13 -23.449 -13.886 2.765 121 HD22 LEU 13 3HD1 LEU 13 -22.728 -15.206 1.823 122 HD23 LEU 13 1HD1 LEU 13 -24.487 -14.941 1.774 Start of MODEL 21 1 H1 PCA 1 HN PCA 1 -9.901 -14.717 -5.264 2 HA PCA 1 HA PCA 1 -9.227 -16.657 -7.142 3 HB2 PCA 1 HB2 PCA 1 -7.331 -17.367 -4.846 4 HB3 PCA 1 HB1 PCA 1 -7.103 -17.636 -6.580 5 HG2 PCA 1 HG2 PCA 1 -5.959 -15.459 -5.220 6 HG3 PCA 1 HG1 PCA 1 -6.472 -15.303 -6.929 7 H LEU 2 HN LEU 2 -10.661 -18.292 -7.028 8 HA LEU 2 HA LEU 2 -12.134 -18.898 -4.491 9 HB2 LEU 2 HB2 LEU 2 -13.186 -18.572 -6.813 10 HB3 LEU 2 HB1 LEU 2 -12.484 -20.102 -7.290 11 HG LEU 2 HG LEU 2 -13.852 -21.181 -5.320 12 HD11 LEU 2 1HD2 LEU 2 -15.367 -18.474 -5.482 13 HD12 LEU 2 2HD2 LEU 2 -15.890 -19.916 -4.584 14 HD13 LEU 2 3HD2 LEU 2 -14.437 -19.043 -4.075 15 HD21 LEU 2 2HD1 LEU 2 -15.923 -21.284 -6.724 16 HD22 LEU 2 3HD1 LEU 2 -14.477 -21.426 -7.739 17 HD23 LEU 2 1HD1 LEU 2 -15.376 -19.890 -7.686 18 H TYR 3 HN TYR 3 -10.166 -20.996 -6.672 19 HA TYR 3 HA TYR 3 -10.317 -23.295 -4.766 20 HB2 TYR 3 HB2 TYR 3 -10.248 -23.510 -7.294 21 HB3 TYR 3 HB1 TYR 3 -8.590 -22.973 -7.296 22 HD1 TYR 3 HD1 TYR 3 -10.895 -25.755 -6.369 23 HD2 TYR 3 HD2 TYR 3 -6.776 -24.514 -6.496 24 HE1 TYR 3 HE1 TYR 3 -10.168 -28.085 -6.013 25 HE2 TYR 3 HE2 TYR 3 -6.071 -26.837 -6.139 26 HH TYR 3 HH TYR 3 -6.730 -28.932 -5.792 27 H GLU 4 HN GLU 4 -7.501 -21.223 -5.720 28 HA GLU 4 HA GLU 4 -5.731 -22.488 -3.723 29 HB2 GLU 4 HB1 GLU 4 -5.060 -21.415 -5.970 30 HB3 GLU 4 HB2 GLU 4 -5.275 -19.845 -5.223 31 HG2 GLU 4 HG1 GLU 4 -2.923 -20.284 -5.094 32 HG3 GLU 4 HG2 GLU 4 -3.462 -20.600 -3.451 33 H ASN 5 HN ASN 5 -7.258 -19.229 -3.675 34 HA ASN 5 HA ASN 5 -6.396 -18.833 -0.779 35 HB2 ASN 5 HB2 ASN 5 -6.135 -16.981 -2.519 36 HB3 ASN 5 HB1 ASN 5 -7.880 -16.858 -2.631 37 HD21 ASN 5 2HD2 ASN 5 -8.977 -15.895 -0.805 38 HD22 ASN 5 1HD2 ASN 5 -7.985 -14.976 0.450 39 H LYS 6 HN LYS 6 -7.725 -19.494 0.796 40 HA LYS 6 HA LYS 6 -10.659 -20.100 0.301 41 HB2 LYS 6 HB1 LYS 6 -8.874 -20.571 2.755 42 HB3 LYS 6 HB2 LYS 6 -10.589 -20.922 2.726 43 HG2 LYS 6 HG1 LYS 6 -10.245 -22.584 0.819 44 HG3 LYS 6 HG2 LYS 6 -8.539 -22.207 0.817 45 HD2 LYS 6 HD2 LYS 6 -8.554 -24.184 2.085 46 HD3 LYS 6 HD1 LYS 6 -8.411 -22.942 3.290 47 HE2 LYS 6 HE2 LYS 6 -9.985 -24.429 4.245 48 HE3 LYS 6 HE1 LYS 6 -11.002 -23.114 3.679 49 HZ1 LYS 6 HZ1 LYS 6 -10.515 -25.693 2.163 50 HZ2 LYS 6 HZ2 LYS 6 -11.479 -24.488 1.624 51 HZ3 LYS 6 HZ3 LYS 6 -11.902 -25.338 2.968 52 HA PRO 7 HA PRO 7 -11.487 -15.883 2.074 53 HB2 PRO 7 HB1 PRO 7 -14.247 -15.781 1.871 54 HB3 PRO 7 HB2 PRO 7 -13.135 -15.625 0.502 55 HG2 PRO 7 HG1 PRO 7 -14.617 -18.141 1.425 56 HG3 PRO 7 HG2 PRO 7 -14.523 -17.484 -0.224 57 HD2 PRO 7 HD2 PRO 7 -12.882 -19.534 0.630 58 HD3 PRO 7 HD1 PRO 7 -12.273 -18.312 -0.530 59 H ARG 8 HN ARG 8 -11.168 -15.563 4.153 60 HA ARG 8 HA ARG 8 -12.382 -17.261 6.313 61 HB2 ARG 8 HB1 ARG 8 -9.931 -16.542 6.201 62 HB3 ARG 8 HB2 ARG 8 -10.433 -14.905 6.547 63 HG2 ARG 8 HG1 ARG 8 -9.741 -15.651 8.653 64 HG3 ARG 8 HG2 ARG 8 -11.472 -15.819 8.770 65 HD2 ARG 8 HD2 ARG 8 -10.690 -17.834 9.751 66 HD3 ARG 8 HD1 ARG 8 -11.167 -18.347 8.164 67 HE ARG 8 HE ARG 8 -8.825 -18.664 7.491 68 HH11 ARG 8 1HH2 ARG 8 -8.972 -17.397 10.736 69 HH12 ARG 8 2HH2 ARG 8 -7.238 -17.874 11.069 70 HH21 ARG 8 1HH1 ARG 8 -6.864 -19.183 7.914 71 HH22 ARG 8 2HH1 ARG 8 -6.123 -18.823 9.536 72 H ARG 9 HN ARG 9 -12.548 -13.699 5.699 73 HA ARG 9 HA ARG 9 -14.778 -13.403 7.705 74 HB2 ARG 9 HB2 ARG 9 -14.661 -11.038 7.357 75 HB3 ARG 9 HB1 ARG 9 -13.048 -11.659 7.560 76 HG2 ARG 9 HG1 ARG 9 -12.798 -11.501 4.934 77 HG3 ARG 9 HG2 ARG 9 -14.371 -10.724 4.947 78 HD2 ARG 9 HD2 ARG 9 -12.894 -8.883 4.858 79 HD3 ARG 9 HD1 ARG 9 -13.450 -8.910 6.501 80 HE ARG 9 HE ARG 9 -11.252 -9.649 7.308 81 HH11 ARG 9 1HH2 ARG 9 -11.224 -9.338 3.835 82 HH12 ARG 9 2HH2 ARG 9 -9.396 -9.320 3.790 83 HH21 ARG 9 1HH1 ARG 9 -9.187 -9.637 7.206 84 HH22 ARG 9 2HH1 ARG 9 -8.321 -9.496 5.613 85 HA PRO 10 HA PRO 10 -18.085 -14.072 4.688 86 HB2 PRO 10 HB2 PRO 10 -20.276 -12.834 5.785 87 HB3 PRO 10 HB1 PRO 10 -19.473 -14.238 6.506 88 HG2 PRO 10 HG2 PRO 10 -19.109 -11.292 7.253 89 HG3 PRO 10 HG1 PRO 10 -19.395 -12.664 8.349 90 HD2 PRO 10 HD1 PRO 10 -16.856 -11.650 7.857 91 HD3 PRO 10 HD2 PRO 10 -17.116 -13.389 8.201 92 H TYR 11 HN TYR 11 -17.342 -13.150 2.846 93 HA TYR 11 HA TYR 11 -18.688 -10.560 1.966 94 HB2 TYR 11 HB2 TYR 11 -16.802 -9.541 0.997 95 HB3 TYR 11 HB1 TYR 11 -16.440 -9.890 2.654 96 HD1 TYR 11 HD2 TYR 11 -14.874 -11.884 3.181 97 HD2 TYR 11 HD1 TYR 11 -15.327 -10.356 -0.792 98 HE1 TYR 11 HE2 TYR 11 -12.724 -12.917 2.547 99 HE2 TYR 11 HE1 TYR 11 -13.185 -11.384 -1.430 100 HH TYR 11 HH TYR 11 -11.416 -12.559 -0.731 101 H ILE 12 HN ILE 12 -16.727 -13.187 0.458 102 HA ILE 12 HA ILE 12 -18.578 -13.040 -1.941 103 HB ILE 12 HB ILE 12 -16.193 -12.979 -2.333 104 HG12 ILE 12 2HG1 ILE 12 -17.309 -15.505 -3.668 105 HG13 ILE 12 1HG1 ILE 12 -18.028 -13.940 -3.966 106 HG21 ILE 12 2HG2 ILE 12 -14.703 -14.964 -2.250 107 HG22 ILE 12 3HG2 ILE 12 -15.292 -14.604 -0.618 108 HG23 ILE 12 1HG2 ILE 12 -15.990 -15.956 -1.538 109 HD11 ILE 12 1HD1 ILE 12 -15.838 -13.009 -4.812 110 HD12 ILE 12 2HD1 ILE 12 -15.074 -14.603 -4.575 111 HD13 ILE 12 3HD1 ILE 12 -16.396 -14.412 -5.749 112 H LEU 13 HN LEU 13 -20.454 -13.762 -1.120 113 HA LEU 13 HA LEU 13 -20.722 -16.472 0.167 114 HB2 LEU 13 HB1 LEU 13 -21.946 -14.318 0.924 115 HB3 LEU 13 HB2 LEU 13 -22.846 -14.382 -0.576 116 HG LEU 13 HG LEU 13 -23.668 -16.758 0.180 117 HD11 LEU 13 1HD2 LEU 13 -23.655 -17.180 2.659 118 HD12 LEU 13 2HD2 LEU 13 -21.993 -17.137 2.040 119 HD13 LEU 13 3HD2 LEU 13 -22.645 -15.737 2.927 120 HD21 LEU 13 2HD1 LEU 13 -25.130 -14.730 0.201 121 HD22 LEU 13 3HD1 LEU 13 -25.477 -15.755 1.607 122 HD23 LEU 13 1HD1 LEU 13 -24.519 -14.265 1.807 Start of MODEL 22 1 H1 PCA 1 HN PCA 1 -1.421 -22.252 -8.446 2 HA PCA 1 HA PCA 1 -3.099 -21.436 -10.371 3 HB2 PCA 1 HB2 PCA 1 -3.231 -22.941 -12.233 4 HB3 PCA 1 HB1 PCA 1 -2.956 -24.375 -11.223 5 HG2 PCA 1 HG2 PCA 1 -0.700 -24.140 -11.962 6 HG3 PCA 1 HG1 PCA 1 -0.861 -22.376 -12.211 7 H LEU 2 HN LEU 2 -3.350 -24.564 -8.602 8 HA LEU 2 HA LEU 2 -6.333 -24.202 -8.271 9 HB2 LEU 2 HB2 LEU 2 -4.438 -26.351 -7.180 10 HB3 LEU 2 HB1 LEU 2 -6.146 -26.329 -6.825 11 HG LEU 2 HG LEU 2 -5.116 -26.456 -9.724 12 HD11 LEU 2 1HD2 LEU 2 -5.891 -28.808 -7.865 13 HD12 LEU 2 2HD2 LEU 2 -4.249 -28.435 -8.443 14 HD13 LEU 2 3HD2 LEU 2 -5.500 -28.929 -9.597 15 HD21 LEU 2 2HD1 LEU 2 -7.547 -25.761 -9.478 16 HD22 LEU 2 3HD1 LEU 2 -7.404 -27.365 -10.212 17 HD23 LEU 2 1HD1 LEU 2 -7.868 -27.213 -8.502 18 H TYR 3 HN TYR 3 -3.614 -24.195 -5.903 19 HA TYR 3 HA TYR 3 -5.488 -23.014 -3.802 20 HB2 TYR 3 HB2 TYR 3 -3.961 -24.969 -3.230 21 HB3 TYR 3 HB1 TYR 3 -2.570 -23.953 -3.502 22 HD1 TYR 3 HD2 TYR 3 -2.028 -22.101 -1.859 23 HD2 TYR 3 HD1 TYR 3 -5.418 -24.675 -1.237 24 HE1 TYR 3 HE2 TYR 3 -2.180 -21.346 0.475 25 HE2 TYR 3 HE1 TYR 3 -5.525 -23.936 1.115 26 HH TYR 3 HH TYR 3 -3.270 -21.540 2.415 27 H GLU 4 HN GLU 4 -5.661 -20.884 -3.801 28 HA GLU 4 HA GLU 4 -3.185 -19.135 -3.977 29 HB2 GLU 4 HB2 GLU 4 -4.085 -17.508 -5.471 30 HB3 GLU 4 HB1 GLU 4 -4.009 -19.078 -6.231 31 HG2 GLU 4 HG2 GLU 4 -6.526 -19.339 -6.025 32 HG3 GLU 4 HG1 GLU 4 -6.634 -17.755 -5.240 33 H ASN 5 HN ASN 5 -6.694 -18.679 -3.329 34 HA ASN 5 HA ASN 5 -5.929 -17.445 -0.624 35 HB2 ASN 5 HB2 ASN 5 -7.820 -16.120 -2.688 36 HB3 ASN 5 HB1 ASN 5 -7.720 -15.657 -1.007 37 HD21 ASN 5 1HD2 ASN 5 -5.984 -15.485 -4.049 38 HD22 ASN 5 2HD2 ASN 5 -4.786 -14.258 -3.392 39 H LYS 6 HN LYS 6 -7.005 -18.473 0.922 40 HA LYS 6 HA LYS 6 -9.507 -20.113 0.345 41 HB2 LYS 6 HB1 LYS 6 -7.717 -19.935 2.825 42 HB3 LYS 6 HB2 LYS 6 -9.189 -20.862 2.793 43 HG2 LYS 6 HG2 LYS 6 -6.878 -21.385 0.824 44 HG3 LYS 6 HG1 LYS 6 -6.918 -22.105 2.405 45 HD2 LYS 6 HD1 LYS 6 -9.198 -22.479 0.353 46 HD3 LYS 6 HD2 LYS 6 -7.800 -23.503 0.355 47 HE2 LYS 6 HE2 LYS 6 -9.677 -23.223 2.815 48 HE3 LYS 6 HE1 LYS 6 -9.916 -24.408 1.541 49 HZ1 LYS 6 HZ1 LYS 6 -7.663 -25.353 2.041 50 HZ2 LYS 6 HZ2 LYS 6 -7.419 -24.262 3.237 51 HZ3 LYS 6 HZ3 LYS 6 -8.595 -25.401 3.388 52 HA PRO 7 HA PRO 7 -11.780 -16.437 2.009 53 HB2 PRO 7 HB2 PRO 7 -14.208 -18.282 1.917 54 HB3 PRO 7 HB1 PRO 7 -14.037 -16.618 1.325 55 HG2 PRO 7 HG2 PRO 7 -13.939 -18.674 -0.449 56 HG3 PRO 7 HG1 PRO 7 -12.777 -17.336 -0.617 57 HD2 PRO 7 HD1 PRO 7 -12.286 -20.089 0.657 58 HD3 PRO 7 HD2 PRO 7 -11.284 -19.188 -0.527 59 H ARG 8 HN ARG 8 -12.288 -15.671 3.942 60 HA ARG 8 HA ARG 8 -13.049 -17.479 6.289 61 HB2 ARG 8 HB2 ARG 8 -10.673 -15.538 6.314 62 HB3 ARG 8 HB1 ARG 8 -11.383 -16.174 7.775 63 HG2 ARG 8 HG1 ARG 8 -10.140 -18.003 5.598 64 HG3 ARG 8 HG2 ARG 8 -9.245 -17.280 6.901 65 HD2 ARG 8 HD2 ARG 8 -9.639 -19.418 7.731 66 HD3 ARG 8 HD1 ARG 8 -10.819 -18.430 8.604 67 HE ARG 8 HE ARG 8 -12.054 -19.502 6.138 68 HH11 ARG 8 1HH1 ARG 8 -10.986 -20.618 9.277 69 HH12 ARG 8 2HH1 ARG 8 -12.177 -22.004 9.282 70 HH21 ARG 8 2HH2 ARG 8 -13.422 -21.068 6.210 71 HH22 ARG 8 1HH2 ARG 8 -13.487 -22.231 7.614 72 H ARG 9 HN ARG 9 -12.635 -13.942 5.568 73 HA ARG 9 HA ARG 9 -14.781 -13.307 7.551 74 HB2 ARG 9 HB1 ARG 9 -14.377 -10.997 7.138 75 HB3 ARG 9 HB2 ARG 9 -12.847 -11.813 7.253 76 HG2 ARG 9 HG2 ARG 9 -12.768 -11.764 4.633 77 HG3 ARG 9 HG1 ARG 9 -14.180 -10.730 4.676 78 HD2 ARG 9 HD2 ARG 9 -11.526 -10.064 6.125 79 HD3 ARG 9 HD1 ARG 9 -11.868 -9.588 4.457 80 HE ARG 9 HE ARG 9 -14.113 -8.566 5.875 81 HH11 ARG 9 2HH2 ARG 9 -10.669 -8.060 6.073 82 HH12 ARG 9 1HH2 ARG 9 -10.884 -6.347 6.675 83 HH21 ARG 9 1HH1 ARG 9 -14.310 -6.607 6.549 84 HH22 ARG 9 2HH1 ARG 9 -12.851 -5.585 6.919 85 HA PRO 10 HA PRO 10 -18.295 -13.662 4.739 86 HB2 PRO 10 HB1 PRO 10 -20.233 -12.052 5.836 87 HB3 PRO 10 HB2 PRO 10 -19.608 -13.517 6.610 88 HG2 PRO 10 HG2 PRO 10 -18.784 -10.621 7.161 89 HG3 PRO 10 HG1 PRO 10 -19.216 -11.874 8.348 90 HD2 PRO 10 HD2 PRO 10 -16.584 -11.281 7.710 91 HD3 PRO 10 HD1 PRO 10 -17.079 -12.944 8.150 92 H TYR 11 HN TYR 11 -17.471 -12.969 2.823 93 HA TYR 11 HA TYR 11 -18.465 -10.267 1.809 94 HB2 TYR 11 HB1 TYR 11 -16.489 -9.638 0.698 95 HB3 TYR 11 HB2 TYR 11 -16.112 -9.931 2.362 96 HD1 TYR 11 HD2 TYR 11 -14.779 -12.031 2.993 97 HD2 TYR 11 HD1 TYR 11 -15.326 -10.869 -1.090 98 HE1 TYR 11 HE2 TYR 11 -12.906 -13.496 2.332 99 HE2 TYR 11 HE1 TYR 11 -13.465 -12.337 -1.755 100 HH TYR 11 HH TYR 11 -11.879 -13.747 -1.051 101 H ILE 12 HN ILE 12 -17.038 -13.267 0.387 102 HA ILE 12 HA ILE 12 -19.062 -13.034 -1.873 103 HB ILE 12 HB ILE 12 -18.015 -15.010 -2.899 104 HG12 ILE 12 2HG1 ILE 12 -15.512 -14.664 -1.152 105 HG13 ILE 12 1HG1 ILE 12 -16.753 -15.805 -0.694 106 HG21 ILE 12 2HG2 ILE 12 -16.132 -12.599 -2.557 107 HG22 ILE 12 3HG2 ILE 12 -16.106 -13.759 -3.899 108 HG23 ILE 12 1HG2 ILE 12 -17.506 -12.697 -3.675 109 HD11 ILE 12 1HD1 ILE 12 -15.026 -16.993 -1.992 110 HD12 ILE 12 2HD1 ILE 12 -16.554 -17.021 -2.895 111 HD13 ILE 12 3HD1 ILE 12 -15.246 -15.915 -3.388 112 H LEU 13 HN LEU 13 -20.987 -13.877 -1.631 113 HA LEU 13 HA LEU 13 -21.535 -16.129 0.357 114 HB2 LEU 13 HB1 LEU 13 -23.430 -14.243 -1.152 115 HB3 LEU 13 HB2 LEU 13 -23.980 -15.562 -0.152 116 HG LEU 13 HG LEU 13 -22.254 -13.287 0.998 117 HD11 LEU 13 1HD2 LEU 13 -24.398 -12.254 1.802 118 HD12 LEU 13 2HD2 LEU 13 -25.342 -13.494 0.937 119 HD13 LEU 13 3HD2 LEU 13 -24.356 -12.322 0.030 120 HD21 LEU 13 2HD1 LEU 13 -23.212 -14.028 3.200 121 HD22 LEU 13 3HD1 LEU 13 -22.365 -15.379 2.422 122 HD23 LEU 13 1HD1 LEU 13 -24.142 -15.315 2.393 Start of MODEL 23 1 H1 PCA 1 HN PCA 1 -2.827 -26.963 -10.061 2 HA PCA 1 HA PCA 1 -4.237 -25.008 -8.655 3 HB2 PCA 1 HB2 PCA 1 -3.178 -26.755 -6.375 4 HB3 PCA 1 HB1 PCA 1 -4.635 -25.741 -6.414 5 HG2 PCA 1 HG2 PCA 1 -4.726 -28.503 -6.873 6 HG3 PCA 1 HG1 PCA 1 -5.856 -27.396 -7.712 7 H LEU 2 HN LEU 2 -3.010 -23.263 -8.524 8 HA LEU 2 HA LEU 2 -0.049 -23.426 -7.722 9 HB2 LEU 2 HB1 LEU 2 -0.377 -23.279 -10.258 10 HB3 LEU 2 HB2 LEU 2 -1.156 -21.732 -10.030 11 HG LEU 2 HG LEU 2 1.079 -20.931 -8.892 12 HD11 LEU 2 2HD1 LEU 2 2.175 -23.480 -10.285 13 HD12 LEU 2 3HD1 LEU 2 3.149 -22.190 -9.544 14 HD13 LEU 2 1HD1 LEU 2 2.127 -23.218 -8.526 15 HD21 LEU 2 1HD2 LEU 2 0.377 -20.235 -11.198 16 HD22 LEU 2 2HD2 LEU 2 1.108 -21.704 -11.889 17 HD23 LEU 2 3HD2 LEU 2 2.132 -20.470 -11.116 18 H TYR 3 HN TYR 3 -2.528 -20.855 -8.315 19 HA TYR 3 HA TYR 3 -1.911 -19.769 -5.513 20 HB2 TYR 3 HB1 TYR 3 -0.717 -18.439 -7.326 21 HB3 TYR 3 HB2 TYR 3 -2.253 -18.059 -8.057 22 HD1 TYR 3 HD1 TYR 3 -0.042 -17.438 -5.118 23 HD2 TYR 3 HD2 TYR 3 -3.778 -16.395 -6.977 24 HE1 TYR 3 HE1 TYR 3 -0.237 -15.480 -3.642 25 HE2 TYR 3 HE2 TYR 3 -3.943 -14.421 -5.513 26 HH TYR 3 HH TYR 3 -1.474 -13.707 -3.071 27 H GLU 4 HN GLU 4 -3.729 -20.173 -4.416 28 HA GLU 4 HA GLU 4 -6.333 -19.039 -5.410 29 HB2 GLU 4 HB2 GLU 4 -7.712 -20.979 -4.927 30 HB3 GLU 4 HB1 GLU 4 -6.597 -21.257 -6.244 31 HG2 GLU 4 HG2 GLU 4 -5.138 -22.688 -4.732 32 HG3 GLU 4 HG1 GLU 4 -6.235 -22.393 -3.381 33 H ASN 5 HN ASN 5 -7.294 -17.929 -3.890 34 HA ASN 5 HA ASN 5 -6.211 -18.000 -1.043 35 HB2 ASN 5 HB2 ASN 5 -7.955 -15.896 -2.480 36 HB3 ASN 5 HB1 ASN 5 -7.609 -15.856 -0.770 37 HD21 ASN 5 1HD2 ASN 5 -6.151 -15.357 -3.886 38 HD22 ASN 5 2HD2 ASN 5 -4.616 -14.642 -3.167 39 H LYS 6 HN LYS 6 -7.295 -18.749 0.602 40 HA LYS 6 HA LYS 6 -9.938 -20.127 0.227 41 HB2 LYS 6 HB2 LYS 6 -7.763 -21.019 1.410 42 HB3 LYS 6 HB1 LYS 6 -8.217 -20.009 2.769 43 HG2 LYS 6 HG2 LYS 6 -10.505 -21.320 2.788 44 HG3 LYS 6 HG1 LYS 6 -9.850 -22.299 1.490 45 HD2 LYS 6 HD1 LYS 6 -9.330 -23.673 3.313 46 HD3 LYS 6 HD2 LYS 6 -7.823 -22.853 3.048 47 HE2 LYS 6 HE2 LYS 6 -8.079 -22.805 5.412 48 HE3 LYS 6 HE1 LYS 6 -8.473 -21.158 4.926 49 HZ1 LYS 6 HZ1 LYS 6 -10.528 -23.327 5.432 50 HZ2 LYS 6 HZ2 LYS 6 -10.899 -21.786 5.030 51 HZ3 LYS 6 HZ3 LYS 6 -10.207 -22.112 6.488 52 HA PRO 7 HA PRO 7 -11.942 -16.324 1.992 53 HB2 PRO 7 HB1 PRO 7 -14.442 -18.070 2.142 54 HB3 PRO 7 HB2 PRO 7 -14.258 -16.426 1.501 55 HG2 PRO 7 HG1 PRO 7 -14.385 -18.511 -0.233 56 HG3 PRO 7 HG2 PRO 7 -13.183 -17.233 -0.520 57 HD2 PRO 7 HD2 PRO 7 -12.708 -19.980 0.773 58 HD3 PRO 7 HD1 PRO 7 -11.763 -19.151 -0.505 59 H ARG 8 HN ARG 8 -12.221 -15.506 3.960 60 HA ARG 8 HA ARG 8 -12.704 -17.324 6.390 61 HB2 ARG 8 HB1 ARG 8 -10.242 -16.804 6.019 62 HB3 ARG 8 HB2 ARG 8 -10.576 -15.104 6.291 63 HG2 ARG 8 HG1 ARG 8 -11.442 -15.685 8.624 64 HG3 ARG 8 HG2 ARG 8 -11.087 -17.374 8.359 65 HD2 ARG 8 HD1 ARG 8 -8.929 -15.145 8.231 66 HD3 ARG 8 HD2 ARG 8 -9.397 -15.963 9.728 67 HE ARG 8 HE ARG 8 -8.688 -18.005 7.737 68 HH11 ARG 8 1HH1 ARG 8 -7.149 -15.634 9.776 69 HH12 ARG 8 2HH1 ARG 8 -5.595 -16.594 9.846 70 HH21 ARG 8 2HH2 ARG 8 -6.894 -19.072 7.854 71 HH22 ARG 8 1HH2 ARG 8 -5.481 -18.436 8.806 72 H ARG 9 HN ARG 9 -12.613 -13.771 5.657 73 HA ARG 9 HA ARG 9 -14.804 -13.301 7.659 74 HB2 ARG 9 HB2 ARG 9 -14.527 -10.958 7.270 75 HB3 ARG 9 HB1 ARG 9 -12.961 -11.686 7.456 76 HG2 ARG 9 HG2 ARG 9 -12.751 -11.574 4.813 77 HG3 ARG 9 HG1 ARG 9 -14.262 -10.692 4.852 78 HD2 ARG 9 HD1 ARG 9 -12.627 -8.997 4.708 79 HD3 ARG 9 HD2 ARG 9 -13.206 -8.935 6.379 80 HE ARG 9 HE ARG 9 -10.785 -10.681 6.065 81 HH11 ARG 9 2HH2 ARG 9 -11.721 -7.343 6.412 82 HH12 ARG 9 1HH2 ARG 9 -10.075 -6.876 7.057 83 HH21 ARG 9 2HH1 ARG 9 -8.922 -10.103 6.784 84 HH22 ARG 9 1HH1 ARG 9 -8.585 -8.376 7.245 85 HA PRO 10 HA PRO 10 -18.229 -13.782 4.754 86 HB2 PRO 10 HB2 PRO 10 -20.281 -12.312 5.835 87 HB3 PRO 10 HB1 PRO 10 -19.583 -13.747 6.604 88 HG2 PRO 10 HG1 PRO 10 -18.951 -10.813 7.205 89 HG3 PRO 10 HG2 PRO 10 -19.327 -12.105 8.369 90 HD2 PRO 10 HD1 PRO 10 -16.726 -11.337 7.783 91 HD3 PRO 10 HD2 PRO 10 -17.122 -13.032 8.208 92 H TYR 11 HN TYR 11 -17.451 -13.012 2.857 93 HA TYR 11 HA TYR 11 -18.609 -10.373 1.872 94 HB2 TYR 11 HB2 TYR 11 -16.666 -9.544 0.829 95 HB3 TYR 11 HB1 TYR 11 -16.311 -9.831 2.499 96 HD1 TYR 11 HD2 TYR 11 -14.883 -11.893 3.123 97 HD2 TYR 11 HD1 TYR 11 -15.274 -10.558 -0.927 98 HE1 TYR 11 HE2 TYR 11 -12.826 -13.119 2.526 99 HE2 TYR 11 HE1 TYR 11 -13.221 -11.775 -1.524 100 HH TYR 11 HH TYR 11 -11.529 -13.032 -0.771 101 H ILE 12 HN ILE 12 -16.861 -13.201 0.469 102 HA ILE 12 HA ILE 12 -18.737 -13.040 -1.908 103 HB ILE 12 HB ILE 12 -16.361 -13.162 -2.334 104 HG12 ILE 12 1HG1 ILE 12 -17.667 -15.663 -3.535 105 HG13 ILE 12 2HG1 ILE 12 -18.289 -14.069 -3.892 106 HG21 ILE 12 2HG2 ILE 12 -15.009 -15.240 -2.183 107 HG22 ILE 12 3HG2 ILE 12 -16.342 -16.107 -1.396 108 HG23 ILE 12 1HG2 ILE 12 -15.535 -14.762 -0.560 109 HD11 ILE 12 1HD1 ILE 12 -15.397 -14.951 -4.520 110 HD12 ILE 12 2HD1 ILE 12 -16.061 -13.322 -4.815 111 HD13 ILE 12 3HD1 ILE 12 -16.727 -14.726 -5.677 112 H LEU 13 HN LEU 13 -20.646 -13.592 -1.031 113 HA LEU 13 HA LEU 13 -21.074 -16.215 0.387 114 HB2 LEU 13 HB2 LEU 13 -22.135 -13.952 1.063 115 HB3 LEU 13 HB1 LEU 13 -23.068 -14.023 -0.417 116 HG LEU 13 HG LEU 13 -24.027 -16.304 0.464 117 HD11 LEU 13 2HD1 LEU 13 -22.344 -16.706 2.312 118 HD12 LEU 13 3HD1 LEU 13 -23.993 -16.610 2.960 119 HD13 LEU 13 1HD1 LEU 13 -22.885 -15.227 3.142 120 HD21 LEU 13 1HD2 LEU 13 -24.682 -13.688 1.985 121 HD22 LEU 13 2HD2 LEU 13 -25.739 -15.119 1.872 122 HD23 LEU 13 3HD2 LEU 13 -25.353 -14.186 0.413 Start of MODEL 24 1 H1 PCA 1 HN PCA 1 -1.851 -25.689 -9.468 2 HA PCA 1 HA PCA 1 -1.981 -22.933 -9.876 3 HB2 PCA 1 HB2 PCA 1 -4.031 -22.072 -8.966 4 HB3 PCA 1 HB1 PCA 1 -4.136 -23.350 -7.739 5 HG2 PCA 1 HG2 PCA 1 -5.630 -24.353 -9.304 6 HG3 PCA 1 HG1 PCA 1 -4.837 -23.584 -10.713 7 H LEU 2 HN LEU 2 -0.357 -22.031 -8.786 8 HA LEU 2 HA LEU 2 0.700 -23.225 -6.239 9 HB2 LEU 2 HB1 LEU 2 2.137 -22.556 -8.248 10 HB3 LEU 2 HB2 LEU 2 1.775 -20.880 -7.898 11 HG LEU 2 HG LEU 2 2.850 -21.289 -5.533 12 HD11 LEU 2 1HD2 LEU 2 2.853 -23.830 -5.577 13 HD12 LEU 2 2HD2 LEU 2 4.489 -23.182 -5.390 14 HD13 LEU 2 3HD2 LEU 2 3.962 -23.807 -6.968 15 HD21 LEU 2 2HD1 LEU 2 4.627 -21.516 -8.056 16 HD22 LEU 2 3HD1 LEU 2 3.986 -20.006 -7.363 17 HD23 LEU 2 1HD1 LEU 2 5.158 -20.969 -6.447 18 H TYR 3 HN TYR 3 -0.317 -19.853 -7.069 19 HA TYR 3 HA TYR 3 -0.605 -19.236 -4.093 20 HB2 TYR 3 HB2 TYR 3 0.660 -17.658 -5.644 21 HB3 TYR 3 HB1 TYR 3 -0.818 -17.343 -6.514 22 HD1 TYR 3 HD1 TYR 3 0.997 -16.827 -3.298 23 HD2 TYR 3 HD2 TYR 3 -2.603 -15.921 -5.472 24 HE1 TYR 3 HE1 TYR 3 0.471 -15.039 -1.694 25 HE2 TYR 3 HE2 TYR 3 -3.095 -14.111 -3.872 26 HH TYR 3 HH TYR 3 -0.993 -13.457 -1.098 27 H GLU 4 HN GLU 4 -2.525 -19.655 -3.206 28 HA GLU 4 HA GLU 4 -5.068 -18.874 -4.636 29 HB2 GLU 4 HB1 GLU 4 -6.313 -20.873 -4.049 30 HB3 GLU 4 HB2 GLU 4 -4.977 -21.197 -5.117 31 HG2 GLU 4 HG2 GLU 4 -5.015 -23.062 -3.687 32 HG3 GLU 4 HG1 GLU 4 -3.653 -22.143 -3.090 33 H ASN 5 HN ASN 5 -6.598 -17.988 -3.407 34 HA ASN 5 HA ASN 5 -5.880 -17.292 -0.510 35 HB2 ASN 5 HB1 ASN 5 -7.925 -15.980 -2.415 36 HB3 ASN 5 HB2 ASN 5 -7.750 -15.581 -0.725 37 HD21 ASN 5 1HD2 ASN 5 -6.176 -15.246 -3.827 38 HD22 ASN 5 2HD2 ASN 5 -5.019 -13.964 -3.186 39 H LYS 6 HN LYS 6 -6.818 -18.430 1.033 40 HA LYS 6 HA LYS 6 -9.288 -20.116 0.588 41 HB2 LYS 6 HB2 LYS 6 -7.433 -19.792 3.009 42 HB3 LYS 6 HB1 LYS 6 -8.873 -20.787 3.023 43 HG2 LYS 6 HG1 LYS 6 -7.973 -22.220 1.149 44 HG3 LYS 6 HG2 LYS 6 -6.518 -21.245 1.072 45 HD2 LYS 6 HD1 LYS 6 -5.981 -21.787 3.477 46 HD3 LYS 6 HD2 LYS 6 -7.419 -22.771 3.631 47 HE2 LYS 6 HE1 LYS 6 -5.177 -23.330 1.535 48 HE3 LYS 6 HE2 LYS 6 -5.114 -23.960 3.184 49 HZ1 LYS 6 HZ1 LYS 6 -6.185 -25.618 1.701 50 HZ2 LYS 6 HZ2 LYS 6 -7.315 -24.533 1.212 51 HZ3 LYS 6 HZ3 LYS 6 -7.328 -25.082 2.763 52 HA PRO 7 HA PRO 7 -11.718 -16.491 2.168 53 HB2 PRO 7 HB1 PRO 7 -14.046 -18.466 2.144 54 HB3 PRO 7 HB2 PRO 7 -13.972 -16.809 1.510 55 HG2 PRO 7 HG2 PRO 7 -13.781 -18.895 -0.220 56 HG3 PRO 7 HG1 PRO 7 -12.681 -17.511 -0.424 57 HD2 PRO 7 HD1 PRO 7 -12.059 -20.203 0.926 58 HD3 PRO 7 HD2 PRO 7 -11.110 -19.300 -0.298 59 H ARG 8 HN ARG 8 -12.196 -15.723 4.121 60 HA ARG 8 HA ARG 8 -12.896 -17.545 6.478 61 HB2 ARG 8 HB1 ARG 8 -10.541 -15.564 6.523 62 HB3 ARG 8 HB2 ARG 8 -11.299 -16.178 7.980 63 HG2 ARG 8 HG2 ARG 8 -10.726 -18.574 7.292 64 HG3 ARG 8 HG1 ARG 8 -9.976 -17.953 5.843 65 HD2 ARG 8 HD1 ARG 8 -8.139 -18.321 7.278 66 HD3 ARG 8 HD2 ARG 8 -8.362 -16.570 7.293 67 HE ARG 8 HE ARG 8 -9.795 -18.014 9.533 68 HH11 ARG 8 2HH1 ARG 8 -6.755 -16.563 8.644 69 HH12 ARG 8 1HH1 ARG 8 -6.250 -16.369 10.390 70 HH21 ARG 8 1HH2 ARG 8 -9.174 -17.798 11.506 71 HH22 ARG 8 2HH2 ARG 8 -7.567 -17.048 11.916 72 H ARG 9 HN ARG 9 -12.511 -14.032 5.728 73 HA ARG 9 HA ARG 9 -14.737 -13.362 7.601 74 HB2 ARG 9 HB1 ARG 9 -14.401 -11.077 7.133 75 HB3 ARG 9 HB2 ARG 9 -12.874 -11.817 7.495 76 HG2 ARG 9 HG1 ARG 9 -13.796 -11.093 4.624 77 HG3 ARG 9 HG2 ARG 9 -12.979 -9.973 5.684 78 HD2 ARG 9 HD1 ARG 9 -10.949 -11.548 5.799 79 HD3 ARG 9 HD2 ARG 9 -11.747 -12.603 4.657 80 HE ARG 9 HE ARG 9 -11.606 -10.940 2.852 81 HH11 ARG 9 2HH2 ARG 9 -9.946 -9.849 5.722 82 HH12 ARG 9 1HH2 ARG 9 -8.927 -8.678 4.757 83 HH21 ARG 9 2HH1 ARG 9 -10.436 -9.602 1.812 84 HH22 ARG 9 1HH1 ARG 9 -9.215 -8.553 2.658 85 HA PRO 10 HA PRO 10 -18.002 -13.923 4.463 86 HB2 PRO 10 HB2 PRO 10 -19.638 -11.859 5.995 87 HB3 PRO 10 HB1 PRO 10 -20.098 -13.482 5.447 88 HG2 PRO 10 HG2 PRO 10 -19.445 -13.105 8.056 89 HG3 PRO 10 HG1 PRO 10 -18.810 -14.540 7.218 90 HD2 PRO 10 HD2 PRO 10 -17.337 -11.891 7.755 91 HD3 PRO 10 HD1 PRO 10 -16.796 -13.576 8.044 92 H TYR 11 HN TYR 11 -17.635 -13.161 2.511 93 HA TYR 11 HA TYR 11 -18.344 -10.288 1.806 94 HB2 TYR 11 HB2 TYR 11 -16.424 -9.851 0.435 95 HB3 TYR 11 HB1 TYR 11 -15.969 -10.152 2.079 96 HD1 TYR 11 HD2 TYR 11 -15.863 -11.591 -1.387 97 HD2 TYR 11 HD1 TYR 11 -14.420 -11.962 2.635 98 HE1 TYR 11 HE2 TYR 11 -14.202 -13.239 -2.134 99 HE2 TYR 11 HE1 TYR 11 -12.752 -13.620 1.882 100 HH TYR 11 HH TYR 11 -12.516 -14.570 -1.528 101 H ILE 12 HN ILE 12 -17.589 -13.423 0.199 102 HA ILE 12 HA ILE 12 -19.497 -12.633 -2.021 103 HB ILE 12 HB ILE 12 -17.305 -13.469 -2.622 104 HG12 ILE 12 1HG1 ILE 12 -19.397 -15.414 -3.732 105 HG13 ILE 12 2HG1 ILE 12 -19.510 -13.697 -4.043 106 HG21 ILE 12 2HG2 ILE 12 -16.652 -15.864 -2.573 107 HG22 ILE 12 3HG2 ILE 12 -16.895 -15.290 -0.915 108 HG23 ILE 12 1HG2 ILE 12 -18.131 -16.299 -1.697 109 HD11 ILE 12 1HD1 ILE 12 -17.223 -13.663 -5.116 110 HD12 ILE 12 2HD1 ILE 12 -18.349 -14.768 -5.933 111 HD13 ILE 12 3HD1 ILE 12 -17.086 -15.424 -4.869 112 H LEU 13 HN LEU 13 -21.421 -12.597 -1.009 113 HA LEU 13 HA LEU 13 -22.562 -15.084 0.331 114 HB2 LEU 13 HB1 LEU 13 -23.665 -12.234 0.014 115 HB3 LEU 13 HB2 LEU 13 -24.566 -13.530 0.754 116 HG LEU 13 HG LEU 13 -21.853 -12.610 1.881 117 HD11 LEU 13 2HD1 LEU 13 -23.451 -10.676 1.878 118 HD12 LEU 13 3HD1 LEU 13 -23.166 -11.245 3.534 119 HD13 LEU 13 1HD1 LEU 13 -24.685 -11.660 2.699 120 HD21 LEU 13 1HD2 LEU 13 -24.185 -14.178 3.200 121 HD22 LEU 13 2HD2 LEU 13 -22.667 -13.700 3.998 122 HD23 LEU 13 3HD2 LEU 13 -22.639 -14.887 2.679