*HEADER SIGNALING PROTEIN 29-JUN-08 SMS20028 *TITLE STRUCTURES OF 1-15 PEPTIDE FRAGMENT OF STATHERIN *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: STATHERIN; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: UNP RESIDUES 20-34; *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: SYNTHESIZED USING F-MOC CHEMISTRY *KEYWDS SIGNALING PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 10 *AUTHOR S.-M.GUO !##NOE table was generated from pH6_298K project. overestimated intensities adjusted by Sam assi ( resid 12 and name HA# ) ( resid 12 and name HN ) 2.5 0.7 0.2 !GLY GLY 23961.26940918 assi ( resid 12 and name HA# ) ( resid 14 and name HN ) 4.0 2.2 2.0 !GLY PHE 2139.0150146484 assi ( resid 12 and name HA# ) ( resid 13 and name HN ) 3.0 1.2 0.3 !GLY ARG 9900.1749267578 assi ( resid 12 and name HN ) ( resid 11 and name HD1# ) 4.0 2.2 1.0 !GLY ILE 3857.6599121094 assi ( resid 12 and name HN ) ( resid 11 and name HG1# ) 4.0 2.2 2.0 !GLY ILE 1842.3675231934 assi ( resid 12 and name HN ) ( resid 11 and name HA ) 3.0 1.2 0.3 !GLY ILE 31344.259765625 assi ( resid 12 and name HN ) ( resid 11 and name HB ) 4.0 2.2 1.0 !GLY ILE 5071.1198730469 assi ( resid 12 and name HN ) ( resid 11 and name HN ) 3.0 1.2 0.3 !GLY ILE 9503.4897460938 assi ( resid 14 and name HN ) ( resid 14 and name HD# ) 4.0 2.2 2.0 !PHE PHE 1911.7550048828 assi ( resid 14 and name HN ) ( resid 13 and name HB# ) 4.0 2.2 2.0 !PHE ARG 1426.6424713135 assi ( resid 14 and name HN ) ( resid 13 and name HA ) 3.0 1.2 0.3 !PHE ARG 10167.374755859 assi ( resid 14 and name HN ) ( resid 13 and name HN ) 4.0 2.2 1.0 !PHE ARG 3261.9949951172 assi ( resid 14 and name HN ) ( resid 15 and name HN ) 4.0 2.2 1.0 !PHE GLY 3041.8299560547 assi ( resid 14 and name HN ) ( resid 14 and name HB# ) 4.0 2.2 2.0 !PHE PHE 2656.0400085449 assi ( resid 14 and name HN ) ( resid 14 and name HA ) 4.0 2.2 1.0 !PHE PHE 8809.9404296875 assi ( resid 6 and name HB# ) ( resid 6 and name HE# ) 4.0 2.2 2.0 !LYS LYS 2041.3699989319 assi ( resid 6 and name HB# ) ( resid 6 and name HD# ) 2.5 0.7 0.2 !LYS LYS 27121.478027344 assi ( resid 6 and name HB# ) ( resid 6 and name HG# ) 3.0 1.2 0.3 !LYS LYS 11448.593997955 assi ( resid 6 and name HB# ) ( resid 6 and name HA ) 2.5 0.7 0.2 !LYS LYS 26108.125 assi ( resid 6 and name HB# ) ( resid 6 and name HN ) 2.5 0.7 0.2 !LYS LYS 30179.259521484 assi ( resid 5 and name HB# ) ( resid 5 and name HG# ) 2.5 0.7 0.2 !GLU GLU 36217.570556641 assi ( resid 5 and name HB# ) ( resid 5 and name HA ) 2.5 0.7 0.2 !GLU GLU 26953.329589844 assi ( resid 5 and name HB# ) ( resid 5 and name HN ) 2.5 0.7 0.2 !GLU GLU 31741.576904297 assi ( resid 5 and name HG# ) ( resid 5 and name HA ) 4.0 2.2 1.0 !GLU GLU 6833.0198974609 assi ( resid 5 and name HG# ) ( resid 5 and name HN ) 4.0 2.2 1.0 !GLU GLU 7693.4874267578 assi ( resid 4 and name HB# ) ( resid 4 and name HG# ) 2.5 0.7 0.2 !GLU GLU 28072.358642578 assi ( resid 4 and name HB# ) ( resid 4 and name HA ) 3.0 1.2 0.3 !GLU GLU 19199.957763672 assi ( resid 4 and name HB# ) ( resid 4 and name HN ) 2.5 0.7 0.2 !GLU GLU 22225.91809082 assi ( resid 4 and name HG# ) ( resid 4 and name HA ) 4.0 2.2 1.0 !GLU GLU 5272.8899536133 assi ( resid 4 and name HG# ) ( resid 4 and name HN ) 4.0 2.2 1.0 !GLU GLU 4402.8375549316 assi ( resid 14 and name HD# ) ( resid 14 and name HB# ) 3.0 1.2 0.3 !PHE PHE 11930.202514648 assi ( resid 14 and name HD# ) ( resid 14 and name HA ) 4.0 2.2 1.0 !PHE PHE 3738.1300582886 assi ( resid 7 and name HD# ) ( resid 7 and name HB# ) 2.5 0.7 0.2 !PHE PHE 28299.059570313 assi ( resid 7 and name HD# ) ( resid 7 and name HA ) 3.0 1.2 0.3 !PHE PHE 9212.8247070313 assi ( resid 7 and name HD# ) ( resid 7 and name HN ) 4.0 2.2 1.0 !PHE PHE 7454.5400390625 assi ( resid 8 and name HD# ) ( resid 9 and name HN ) 4.0 2.2 1.0 !LEU ARG 3520.0251464844 assi ( resid 8 and name HD# ) ( resid 8 and name HG ) 3.0 1.2 0.3 !LEU LEU 19348.065429688 assi ( resid 8 and name HD# ) ( resid 8 and name HN ) 4.0 2.2 1.0 !LEU LEU 5927.7700195313 assi ( resid 8 and name HD# ) ( resid 8 and name HB# ) 2.5 0.7 0.2 !LEU LEU 28032.527832031 assi ( resid 8 and name HD# ) ( resid 8 and name HA ) 2.5 0.7 0.2 !LEU LEU 27583.084960938 assi ( resid 11 and name HD1# ) ( resid 11 and name HG1# ) 3.0 1.2 0.3 !ILE ILE 9360.0377197266 assi ( resid 11 and name HD1# ) ( resid 11 and name HA ) 4.0 2.2 1.0 !ILE ILE 19543.955078125 assi ( resid 11 and name HD1# ) ( resid 11 and name HB ) 2.5 0.7 0.2 !ILE ILE 33875.451171875 assi ( resid 11 and name HD1# ) ( resid 11 and name HG2# ) 3.0 1.2 0.3 !ILE ILE 18624.075195313 assi ( resid 11 and name HD1# ) ( resid 11 and name HN ) 4.0 2.2 1.0 !ILE ILE 7442.5798339844 assi ( resid 11 and name HD1# ) ( resid 13 and name HN ) 4.0 2.2 1.0 !ILE ARG 4987.4299316406 assi ( resid 9 and name HG# ) ( resid 9 and name HE ) 4.0 2.2 2.0 !ARG ARG 624.67501831055 assi ( resid 9 and name HG# ) ( resid 9 and name HD# ) 3.0 1.2 0.3 !ARG ARG 14460.149902344 assi ( resid 9 and name HG# ) ( resid 9 and name HB# ) 2.5 0.7 0.2 !ARG ARG 40569.352539063 assi ( resid 9 and name HG# ) ( resid 9 and name HA ) 3.0 1.2 0.3 !ARG ARG 11936.720214844 assi ( resid 9 and name HG# ) ( resid 9 and name HN ) 4.0 2.2 1.0 !ARG ARG 7126.0549316406 assi ( resid 9 and name HE ) ( resid 9 and name HD# ) 4.0 2.2 2.0 !ARG ARG 2442.1950683594 assi ( resid 9 and name HE ) ( resid 9 and name HB# ) 4.0 2.2 2.0 !ARG ARG 1313.7674713135 assi ( resid 9 and name HE ) ( resid 9 and name HN ) 4.0 2.2 2.0 !ARG ARG 643.26998138428 assi ( resid 10 and name HE ) ( resid 10 and name HD# ) 3.0 1.2 0.3 !ARG ARG 16915.979980469 assi ( resid 10 and name HE ) ( resid 10 and name HB# ) 4.0 2.2 1.0 !ARG ARG 3570.3625488281 assi ( resid 10 and name HE ) ( resid 10 and name HG# ) 4.0 2.2 2.0 !ARG ARG 1980.7900085449 assi ( resid 10 and name HE ) ( resid 10 and name HA ) 4.0 2.2 1.0 !ARG ARG 4496.0350952148 assi ( resid 9 and name HD# ) ( resid 9 and name HB# ) 3.0 1.2 0.3 !ARG ARG 17593.409667969 assi ( resid 9 and name HD# ) ( resid 9 and name HA ) 4.0 2.2 1.0 !ARG ARG 8394.6201171875 assi ( resid 9 and name HD# ) ( resid 9 and name HN ) 4.0 2.2 1.0 !ARG ARG 2978.9400634766 assi ( resid 10 and name HD# ) ( resid 10 and name HB# ) 3.0 1.2 0.3 !ARG ARG 17246.702392578 assi ( resid 10 and name HD# ) ( resid 10 and name HG# ) 3.0 1.2 0.3 !ARG ARG 17486.725097656 assi ( resid 10 and name HD# ) ( resid 10 and name HA ) 4.0 2.2 1.0 !ARG ARG 5475.83984375 assi ( resid 10 and name HD# ) ( resid 10 and name HN ) 4.0 2.2 1.0 !ARG ARG 4876.6201171875 assi ( resid 9 and name HB# ) ( resid 9 and name HA ) 3.0 1.2 0.3 !ARG ARG 19047.219482422 assi ( resid 9 and name HB# ) ( resid 9 and name HN ) 2.5 0.7 0.2 !ARG ARG 27473.930175781 assi ( resid 9 and name HA ) ( resid 9 and name HE ) 4.0 2.2 2.0 !ARG ARG 167.16000366211 assi ( resid 9 and name HA ) ( resid 9 and name HN ) 3.0 1.2 0.3 !ARG ARG 17432.635253906 assi ( resid 9 and name HA ) ( resid 10 and name HN ) 3.0 1.2 0.3 !ARG ARG 25128.140625 assi ( resid 9 and name HN ) ( resid 8 and name HG ) 4.0 2.2 1.0 !ARG LEU 6278.2001953125 assi ( resid 9 and name HN ) ( resid 8 and name HA ) 3.0 1.2 0.3 !ARG LEU 32064.14453125 assi ( resid 9 and name HN ) ( resid 7 and name HA ) 4.0 2.2 2.0 !ARG PHE 2407.6849365234 assi ( resid 10 and name HB# ) ( resid 10 and name HG# ) 2.5 0.7 0.2 !ARG ARG 36578.885742188 assi ( resid 10 and name HB# ) ( resid 10 and name HA ) 2.5 0.7 0.2 !ARG ARG 22951.544921875 assi ( resid 10 and name HB# ) ( resid 10 and name HN ) 2.5 0.7 0.2 !ARG ARG 22893.906982422 assi ( resid 10 and name HG# ) ( resid 10 and name HA ) 3.0 1.2 0.3 !ARG ARG 16401.490234375 assi ( resid 10 and name HG# ) ( resid 10 and name HN ) 4.0 2.2 1.0 !ARG ARG 7247.3046875 assi ( resid 10 and name HA ) ( resid 10 and name HN ) 2.5 0.7 0.2 !ARG ARG 25979.130371094 assi ( resid 10 and name HA ) ( resid 11 and name HN ) 3.0 1.2 0.3 !ARG ILE 26545.08984375 assi ( resid 10 and name HN ) ( resid 10 and name HE ) 4.0 2.2 2.0 !ARG ARG 1832.3100585938 assi ( resid 10 and name HN ) ( resid 8 and name HN ) 3.0 1.2 0.3 !ARG LEU 12106.430419922 assi ( resid 10 and name HN ) ( resid 6 and name HA ) 4.0 2.2 1.0 !ARG LYS 7326.3249511719 assi ( resid 10 and name HN ) ( resid 7 and name HA ) 4.0 2.2 2.0 !ARG PHE 2781.3299560547 assi ( resid 8 and name HG ) ( resid 8 and name HN ) 3.0 1.2 0.3 !LEU LEU 10178.135009766 assi ( resid 8 and name HG ) ( resid 8 and name HB# ) 2.5 0.7 0.2 !LEU LEU 73907.15234375 assi ( resid 8 and name HG ) ( resid 8 and name HA ) 3.0 1.2 0.3 !LEU LEU 16451.685058594 assi ( resid 1 and name HB# ) ( resid 1 and name HA ) 4.0 2.2 1.0 !ASP ASP 8452.6700439453 assi ( resid 11 and name HG1# ) ( resid 8 and name HA ) 4.0 2.2 1.0 !ILE LEU 3520.9149169922 assi ( resid 11 and name HG1# ) ( resid 11 and name HA ) 4.0 2.2 1.0 !ILE ILE 4632.4650878906 assi ( resid 11 and name HG1# ) ( resid 11 and name HB ) 3.0 1.2 0.3 !ILE ILE 9790.9699707031 assi ( resid 11 and name HG1# ) ( resid 11 and name HG2# ) 2.5 0.7 0.2 !ILE ILE 48544.282714844 assi ( resid 11 and name HG1# ) ( resid 11 and name HN ) 4.0 2.2 1.0 !ILE ILE 6096.852355957 assi ( resid 8 and name HN ) ( resid 8 and name HB# ) 2.5 0.7 0.2 !LEU LEU 36806.111816406 assi ( resid 8 and name HN ) ( resid 8 and name HA ) 2.5 0.7 0.2 !LEU LEU 22589.46484375 assi ( resid 8 and name HN ) ( resid 7 and name HB# ) 3.0 1.2 0.3 !LEU PHE 9906.9224853516 assi ( resid 8 and name HN ) ( resid 7 and name HA ) 3.0 1.2 0.3 !LEU PHE 13512.515136719 assi ( resid 8 and name HN ) ( resid 7 and name HN ) 3.0 1.2 0.3 !LEU PHE 21694.125 assi ( resid 8 and name HN ) ( resid 4 and name HA ) 4.0 2.2 1.0 !LEU GLU 4714.3200683594 assi ( resid 8 and name HB# ) ( resid 8 and name HA ) 3.0 1.2 0.3 !LEU LEU 20174.449707031 assi ( resid 8 and name HA ) ( resid 11 and name HG2# ) 4.0 2.2 1.0 !LEU ILE 6290.2048339844 assi ( resid 11 and name HA ) ( resid 11 and name HB ) 3.0 1.2 0.3 !ILE ILE 21865.034179688 assi ( resid 11 and name HA ) ( resid 11 and name HG2# ) 4.0 2.2 1.0 !ILE ILE 5486.1651611328 assi ( resid 11 and name HA ) ( resid 11 and name HN ) 3.0 1.2 0.3 !ILE ILE 17674.165039063 assi ( resid 11 and name HB ) ( resid 11 and name HG2# ) 4.0 2.2 1.0 !ILE ILE 3769.1149902344 assi ( resid 11 and name HB ) ( resid 11 and name HN ) 3.0 1.2 0.3 !ILE ILE 21646.725097656 assi ( resid 13 and name HE ) ( resid 13 and name HG# ) 4.0 2.2 2.0 !ARG ARG 224.54000091553 assi ( resid 13 and name HE ) ( resid 13 and name HD# ) 4.0 2.2 2.0 !ARG ARG 1192.3299560547 assi ( resid 6 and name HE# ) ( resid 6 and name HD# ) 4.0 2.2 2.0 !LYS LYS 2485.8949584961 assi ( resid 6 and name HE# ) ( resid 6 and name HG# ) 4.0 2.2 2.0 !LYS LYS 2218.9525146484 assi ( resid 6 and name HE# ) ( resid 6 and name HN ) 4.0 2.2 2.0 !LYS LYS 940.86999511719 assi ( resid 13 and name HB# ) ( resid 13 and name HE ) 4.0 2.2 2.0 !ARG ARG 157.5 assi ( resid 13 and name HB# ) ( resid 13 and name HG# ) 3.0 1.2 0.3 !ARG ARG 21736.116790771 assi ( resid 13 and name HB# ) ( resid 13 and name HD# ) 4.0 2.2 1.0 !ARG ARG 3710.7575683594 assi ( resid 13 and name HB# ) ( resid 13 and name HA ) 3.0 1.2 0.3 !ARG ARG 9765.3225097656 assi ( resid 13 and name HB# ) ( resid 13 and name HN ) 4.0 2.2 1.0 !ARG ARG 6977.017578125 assi ( resid 6 and name HB# ) ( resid 7 and name HN ) 3.0 1.2 0.3 !LYS PHE 15136.979980469 assi ( resid 6 and name HB# ) ( resid 3 and name HA ) 4.0 2.2 1.0 !LYS SER 5215.9350585938 assi ( resid 6 and name HD# ) ( resid 6 and name HG# ) 4.0 2.2 1.0 !LYS LYS 7295.8701782227 assi ( resid 6 and name HD# ) ( resid 6 and name HA ) 4.0 2.2 2.0 !LYS LYS 2442.3200683594 assi ( resid 6 and name HD# ) ( resid 6 and name HN ) 4.0 2.2 1.0 !LYS LYS 6841.705078125 assi ( resid 6 and name HG# ) ( resid 6 and name HA ) 4.0 2.2 1.0 !LYS LYS 5778.2324829102 assi ( resid 6 and name HG# ) ( resid 6 and name HN ) 4.0 2.2 1.0 !LYS LYS 7234.9324951172 assi ( resid 11 and name HG2# ) ( resid 11 and name HN ) 3.0 1.2 0.3 !ILE ILE 9924.1298828125 assi ( resid 6 and name HA ) ( resid 6 and name HE# ) 4.0 2.2 2.0 !LYS LYS 1157.3399658203 assi ( resid 6 and name HA ) ( resid 6 and name HN ) 2.5 0.7 0.2 !LYS LYS 25634.414550781 assi ( resid 6 and name HA ) ( resid 7 and name HN ) 3.0 1.2 0.3 !LYS PHE 15876.535644531 assi ( resid 6 and name HN ) ( resid 5 and name HG# ) 4.0 2.2 2.0 !LYS GLU 2200.1400146484 assi ( resid 6 and name HN ) ( resid 5 and name HB# ) 3.0 1.2 0.3 !LYS GLU 13108.949707031 assi ( resid 6 and name HN ) ( resid 5 and name HA ) 3.0 1.2 0.3 !LYS GLU 32555.110351563 assi ( resid 6 and name HN ) ( resid 5 and name HN ) 3.0 1.2 0.3 !LYS GLU 23586.364257813 assi ( resid 6 and name HN ) ( resid 4 and name HN ) 4.0 2.2 2.0 !LYS GLU 2550.7249755859 assi ( resid 6 and name HN ) ( resid 2 and name HA ) 4.0 2.2 2.0 !LYS SER 1072.4049682617 assi ( resid 6 and name HN ) ( resid 3 and name HA ) 4.0 2.2 1.0 !LYS SER 3448.9150390625 assi ( resid 5 and name HB# ) ( resid 7 and name HN ) 4.0 2.2 2.0 !GLU PHE 1806.265045166 assi ( resid 5 and name HB# ) ( resid 2 and name HA ) 4.0 2.2 1.0 !GLU SER 4974.0200195313 assi ( resid 5 and name HA ) ( resid 5 and name HN ) 3.0 1.2 0.3 !GLU GLU 20955.1796875 assi ( resid 5 and name HN ) ( resid 4 and name HA ) 3.0 1.2 0.3 !GLU GLU 27709.629882813 assi ( resid 5 and name HN ) ( resid 4 and name HN ) 3.0 1.2 0.3 !GLU GLU 19031.91015625 assi ( resid 5 and name HN ) ( resid 2 and name HA ) 4.0 2.2 2.0 !GLU SER 2330.634979248 assi ( resid 5 and name HN ) ( resid 3 and name HA ) 4.0 2.2 2.0 !GLU SER 1645.2600402832 assi ( resid 13 and name HG# ) ( resid 13 and name HD# ) 3.0 1.2 0.3 !ARG ARG 9376.5102539063 assi ( resid 13 and name HG# ) ( resid 13 and name HA ) 4.0 2.2 1.0 !ARG ARG 5935.2348632813 assi ( resid 13 and name HG# ) ( resid 13 and name HN ) 4.0 2.2 1.0 !ARG ARG 6173.0201416016 assi ( resid 13 and name HD# ) ( resid 13 and name HA ) 4.0 2.2 2.0 !ARG ARG 2538.8200683594 assi ( resid 13 and name HD# ) ( resid 13 and name HN ) 4.0 2.2 2.0 !ARG ARG 1313.5099487305 assi ( resid 13 and name HA ) ( resid 13 and name HN ) 3.0 1.2 0.3 !ARG ARG 11155.584960938 assi ( resid 15 and name HA# ) ( resid 15 and name HN ) 3.0 1.2 0.3 !GLY GLY 17006.520263672 assi ( resid 15 and name HN ) ( resid 14 and name HA ) 4.0 2.2 1.0 !GLY PHE 4066.24010849 assi ( resid 7 and name HB# ) ( resid 7 and name HA ) 3.0 1.2 0.3 !PHE PHE 15690.777587891 assi ( resid 7 and name HB# ) ( resid 7 and name HN ) 2.5 0.7 0.2 !PHE PHE 24105.362792969 assi ( resid 7 and name HB# ) ( resid 4 and name HA ) 4.0 2.2 1.0 !PHE GLU 8342.5375976563 assi ( resid 7 and name HA ) ( resid 7 and name HN ) 3.0 1.2 0.3 !PHE PHE 15937.920410156 assi ( resid 7 and name HN ) ( resid 4 and name HN ) 4.0 2.2 2.0 !PHE GLU 1300.125 assi ( resid 4 and name HA ) ( resid 4 and name HN ) 3.0 1.2 0.3 !GLU GLU 17769.870117188 assi ( resid 4 and name HN ) ( resid 2 and name HA ) 4.0 2.2 2.0 !GLU SER 1849.9899902344 assi ( resid 4 and name HN ) ( resid 3 and name HB# ) 3.0 1.2 0.3 !GLU SER 14858.62512207 assi ( resid 4 and name HN ) ( resid 3 and name HA ) 3.0 1.2 0.3 !GLU SER 10370.195068359 assi ( resid 4 and name HN ) ( resid 3 and name HN ) 4.0 2.2 1.0 !GLU SER 6398.0498046875 assi ( resid 2 and name HB# ) ( resid 2 and name HA ) 3.0 1.2 0.3 !SER SER 9685.522277832 assi ( resid 2 and name HA ) ( resid 3 and name HN ) 4.0 2.2 1.0 !SER SER 4245.7250366211 assi ( resid 3 and name HB# ) ( resid 3 and name HA ) 2.5 0.7 0.2 !SER SER 26238.72265625 assi ( resid 3 and name HB# ) ( resid 3 and name HN ) 3.0 1.2 0.3 !SER SER 12022.585083008 assi ( resid 3 and name HA ) ( resid 3 and name HN ) 4.0 2.2 1.0 !SER SER 5185.6351318359 assi ( resid 14 and name HB# ) ( resid 14 and name HA ) 4.0 2.2 1.0 !PHE PHE 5604.4250488281 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ASP 1 1H ASP 1 12.808 -2.620 -0.495 2 H2 ASP 1 2H ASP 1 12.974 -2.911 1.162 3 H3 ASP 1 3H ASP 1 13.910 -1.715 0.417 4 HA ASP 1 HA ASP 1 12.110 -0.757 1.697 5 HB2 ASP 1 2HB ASP 1 12.171 -0.408 -1.295 6 H SEP 2 H SEP 2 10.263 -1.108 2.623 7 HA SEP 2 HA SEP 2 8.296 -3.003 1.571 8 HB2 SEP 2 1HB SEP 2 8.422 -1.657 4.290 9 HB3 SEP 2 2HB SEP 2 9.117 -3.230 3.904 10 HOP2 SEP 2 3H SEP 2 6.268 -3.684 5.757 11 H SEP 3 H SEP 3 8.667 0.395 1.551 12 HA SEP 3 HA SEP 3 6.014 1.276 2.168 13 HB2 SEP 3 1HB SEP 3 6.885 3.533 1.566 14 HB3 SEP 3 2HB SEP 3 8.380 2.768 1.025 15 HOP2 SEP 3 3H SEP 3 6.518 5.182 4.722 16 H GLU 4 H GLU 4 7.410 0.237 -0.816 17 HA GLU 4 HA GLU 4 5.692 1.656 -2.641 18 HB2 GLU 4 2HB GLU 4 8.091 0.596 -3.028 19 HG2 GLU 4 2HG GLU 4 7.545 0.082 -5.516 20 H GLU 5 H GLU 5 5.755 -1.667 -1.383 21 HA GLU 5 HA GLU 5 3.265 -2.478 -2.608 22 HB2 GLU 5 2HB GLU 5 5.255 -3.863 -0.845 23 HG2 GLU 5 2HG GLU 5 3.958 -4.682 -3.445 24 H LYS 6 H LYS 6 4.141 -1.014 0.399 25 HA LYS 6 HA LYS 6 1.776 -1.471 1.901 26 HB2 LYS 6 2HB LYS 6 4.241 -0.507 2.500 27 HG2 LYS 6 2HG LYS 6 1.818 0.141 4.171 28 HD2 LYS 6 2HD LYS 6 4.722 -0.146 4.944 29 HE2 LYS 6 2HE LYS 6 2.322 0.666 6.580 30 HZ1 LYS 6 3HZ LYS 6 4.342 1.770 7.283 31 HZ2 LYS 6 1HZ LYS 6 5.162 0.292 7.360 32 HZ3 LYS 6 2HZ LYS 6 3.886 0.607 8.423 33 H PHE 7 H PHE 7 2.784 1.134 -0.290 34 HA PHE 7 HA PHE 7 0.439 2.781 0.058 35 HB2 PHE 7 2HB PHE 7 3.034 3.244 -0.864 36 HD1 PHE 7 1HD PHE 7 0.445 5.307 -2.485 37 HD2 PHE 7 2HD PHE 7 2.911 4.856 0.975 38 HE1 PHE 7 1HE PHE 7 -0.053 7.623 -1.823 39 HE2 PHE 7 2HE PHE 7 2.401 7.171 1.635 40 HZ PHE 7 HZ PHE 7 0.919 8.553 0.238 41 H LEU 8 H LEU 8 1.345 0.288 -2.216 42 HA LEU 8 HA LEU 8 -0.707 0.860 -4.151 43 HB2 LEU 8 2HB LEU 8 1.475 -1.182 -4.042 44 HG LEU 8 HG LEU 8 1.679 1.124 -5.306 45 HD11 LEU 8 1HD1 LEU 8 2.469 -1.496 -6.577 46 HD12 LEU 8 2HD1 LEU 8 3.193 0.076 -6.913 47 HD13 LEU 8 3HD1 LEU 8 3.361 -0.646 -5.313 48 HD21 LEU 8 3HD2 LEU 8 -0.378 0.891 -6.644 49 HD22 LEU 8 1HD2 LEU 8 1.053 0.983 -7.671 50 HD23 LEU 8 2HD2 LEU 8 0.272 -0.572 -7.383 51 H ARG 9 H ARG 9 -0.248 -1.426 -1.529 52 HA ARG 9 HA ARG 9 -2.820 -2.718 -1.885 53 HB2 ARG 9 2HB ARG 9 -0.590 -3.657 -0.778 54 HG2 ARG 9 2HG ARG 9 -1.916 -5.150 0.851 55 HD2 ARG 9 2HD ARG 9 -3.141 -6.373 -1.034 56 HE ARG 9 HE ARG 9 -0.373 -6.272 -0.629 57 HH11 ARG 9 2HH1 ARG 9 -2.543 -7.353 -3.248 58 HH12 ARG 9 1HH1 ARG 9 -1.367 -8.449 -3.891 59 HH21 ARG 9 2HH2 ARG 9 1.094 -7.719 -1.529 60 HH22 ARG 9 1HH2 ARG 9 0.669 -8.652 -2.926 61 H ARG 10 H ARG 10 -1.705 0.198 -0.348 62 HA ARG 10 HA ARG 10 -3.948 0.615 1.374 63 HB2 ARG 10 2HB ARG 10 -1.519 1.875 1.095 64 HG2 ARG 10 2HG ARG 10 -3.914 2.926 2.606 65 HD2 ARG 10 2HD ARG 10 -1.854 4.482 2.205 66 HE ARG 10 HE ARG 10 -0.443 2.458 3.419 67 HH11 ARG 10 2HH1 ARG 10 -0.872 5.899 4.265 68 HH12 ARG 10 1HH1 ARG 10 0.684 5.996 5.015 69 HH21 ARG 10 2HH2 ARG 10 1.555 2.674 4.411 70 HH22 ARG 10 1HH2 ARG 10 2.043 4.189 5.095 71 H ILE 11 H ILE 11 -3.285 1.716 -1.962 72 HA ILE 11 HA ILE 11 -5.918 2.866 -2.257 73 HB ILE 11 HB ILE 11 -5.219 3.209 -4.708 74 HG12 ILE 11 2HG1 ILE 11 -2.582 3.697 -4.726 75 HG21 ILE 11 1HG2 ILE 11 -5.484 5.025 -3.197 76 HG22 ILE 11 2HG2 ILE 11 -3.888 4.737 -2.503 77 HG23 ILE 11 3HG2 ILE 11 -4.039 5.302 -4.167 78 HD11 ILE 11 3HD1 ILE 11 -2.129 1.649 -5.955 79 HD12 ILE 11 1HD1 ILE 11 -3.663 0.968 -5.407 80 HD13 ILE 11 2HD1 ILE 11 -3.653 2.370 -6.479 81 H GLY 12 H GLY 12 -4.551 -0.226 -2.836 82 HA2 GLY 12 1HA GLY 12 -6.541 -1.210 -4.706 83 HA3 GLY 12 2HA GLY 12 -5.308 -2.155 -3.901 84 H ARG 13 H ARG 13 -6.185 -1.271 -1.168 85 HA ARG 13 HA ARG 13 -8.500 -3.018 -0.809 86 HB2 ARG 13 2HB ARG 13 -6.259 -2.976 0.603 87 HG2 ARG 13 2HG ARG 13 -8.941 -3.392 1.917 88 HD2 ARG 13 2HD ARG 13 -6.213 -4.272 2.858 89 HE ARG 13 HE ARG 13 -8.551 -5.472 3.484 90 HH11 ARG 13 2HH1 ARG 13 -6.384 -3.548 5.568 91 HH12 ARG 13 1HH1 ARG 13 -6.870 -4.390 7.002 92 HH21 ARG 13 2HH2 ARG 13 -9.114 -6.520 5.393 93 HH22 ARG 13 1HH2 ARG 13 -8.394 -6.056 6.899 94 H PHE 14 H PHE 14 -7.678 0.401 -0.146 95 HA PHE 14 HA PHE 14 -10.321 0.935 0.999 96 HB2 PHE 14 2HB PHE 14 -7.809 2.622 0.892 97 HD1 PHE 14 1HD PHE 14 -10.323 2.663 3.586 98 HD2 PHE 14 2HD PHE 14 -6.551 1.097 2.332 99 HE1 PHE 14 1HE PHE 14 -9.847 1.949 5.893 100 HE2 PHE 14 2HE PHE 14 -6.087 0.378 4.638 101 HZ PHE 14 HZ PHE 14 -7.733 0.802 6.417 102 H GLY 15 H GLY 15 -8.480 1.933 -1.899 103 HA2 GLY 15 1HA GLY 15 -10.607 3.712 -2.843 104 HA3 GLY 15 2HA GLY 15 -9.036 3.486 -3.583 Start of MODEL 2 1 H1 ASP 1 1H ASP 1 12.006 -2.795 -1.883 2 H2 ASP 1 2H ASP 1 12.627 -1.350 -2.505 3 H3 ASP 1 3H ASP 1 11.128 -1.924 -3.036 4 HA ASP 1 HA ASP 1 11.776 -0.996 -0.301 5 HB2 ASP 1 2HB ASP 1 10.278 0.296 -2.590 6 H SEP 2 H SEP 2 10.349 -1.373 1.291 7 HA SEP 2 HA SEP 2 8.144 -3.242 0.865 8 HB2 SEP 2 1HB SEP 2 8.152 -3.444 3.346 9 HB3 SEP 2 2HB SEP 2 9.406 -2.205 3.421 10 HOP2 SEP 2 3H SEP 2 11.007 -5.590 1.852 11 H SEP 3 H SEP 3 8.560 0.172 1.631 12 HA SEP 3 HA SEP 3 5.919 0.645 2.686 13 HB2 SEP 3 1HB SEP 3 6.607 3.036 2.718 14 HB3 SEP 3 2HB SEP 3 8.096 2.588 1.882 15 HOP2 SEP 3 3H SEP 3 6.019 3.998 4.836 16 H GLU 4 H GLU 4 7.264 0.669 -0.506 17 HA GLU 4 HA GLU 4 5.143 2.142 -1.816 18 HB2 GLU 4 2HB GLU 4 7.721 1.642 -2.499 19 HG2 GLU 4 2HG GLU 4 5.542 2.135 -4.529 20 H GLU 5 H GLU 5 5.881 -1.229 -1.165 21 HA GLU 5 HA GLU 5 3.734 -2.439 -2.651 22 HB2 GLU 5 2HB GLU 5 5.662 -3.491 -0.590 23 HG2 GLU 5 2HG GLU 5 5.937 -3.421 -3.296 24 H LYS 6 H LYS 6 4.082 -1.243 0.630 25 HA LYS 6 HA LYS 6 1.508 -2.080 1.573 26 HB2 LYS 6 2HB LYS 6 3.683 -0.392 2.764 27 HG2 LYS 6 2HG LYS 6 2.259 -2.834 3.821 28 HD2 LYS 6 2HD LYS 6 4.658 -1.344 4.883 29 HE2 LYS 6 2HE LYS 6 3.224 -3.771 5.959 30 HZ1 LYS 6 3HZ LYS 6 5.658 -2.389 6.946 31 HZ2 LYS 6 1HZ LYS 6 4.979 -3.795 7.598 32 HZ3 LYS 6 2HZ LYS 6 4.138 -2.328 7.683 33 H PHE 7 H PHE 7 2.719 0.783 -0.020 34 HA PHE 7 HA PHE 7 0.414 2.478 0.383 35 HB2 PHE 7 2HB PHE 7 2.906 3.154 -0.098 36 HD1 PHE 7 1HD PHE 7 1.821 5.035 1.219 37 HD2 PHE 7 2HD PHE 7 1.282 4.601 -2.995 38 HE1 PHE 7 1HE PHE 7 1.081 7.377 1.068 39 HE2 PHE 7 2HE PHE 7 0.533 6.941 -3.137 40 HZ PHE 7 HZ PHE 7 0.433 8.328 -1.107 41 H LEU 8 H LEU 8 1.311 0.117 -2.031 42 HA LEU 8 HA LEU 8 -0.804 0.797 -3.885 43 HB2 LEU 8 2HB LEU 8 1.468 -1.169 -4.063 44 HG LEU 8 HG LEU 8 1.687 1.299 -4.937 45 HD11 LEU 8 1HD1 LEU 8 3.337 -0.475 -5.275 46 HD12 LEU 8 2HD1 LEU 8 2.428 -1.057 -6.671 47 HD13 LEU 8 3HD1 LEU 8 3.177 0.540 -6.710 48 HD21 LEU 8 3HD2 LEU 8 0.251 0.012 -7.275 49 HD22 LEU 8 1HD2 LEU 8 -0.401 1.303 -6.266 50 HD23 LEU 8 2HD2 LEU 8 1.021 1.600 -7.265 51 H ARG 9 H ARG 9 -0.145 -1.576 -1.423 52 HA ARG 9 HA ARG 9 -2.567 -3.107 -1.728 53 HB2 ARG 9 2HB ARG 9 -0.305 -3.716 -0.518 54 HG2 ARG 9 2HG ARG 9 -2.773 -4.548 0.994 55 HD2 ARG 9 2HD ARG 9 -1.496 -6.732 1.081 56 HE ARG 9 HE ARG 9 -0.988 -4.495 2.738 57 HH11 ARG 9 2HH1 ARG 9 0.437 -7.718 2.169 58 HH12 ARG 9 1HH1 ARG 9 1.134 -7.785 3.755 59 HH21 ARG 9 2HH2 ARG 9 -0.033 -4.658 4.764 60 HH22 ARG 9 1HH2 ARG 9 0.869 -6.073 5.201 61 H ARG 10 H ARG 10 -1.710 -0.098 -0.123 62 HA ARG 10 HA ARG 10 -4.123 0.187 1.406 63 HB2 ARG 10 2HB ARG 10 -1.658 1.648 1.215 64 HG2 ARG 10 2HG ARG 10 -3.924 1.827 3.203 65 HD2 ARG 10 2HD ARG 10 -2.188 3.778 3.069 66 HE ARG 10 HE ARG 10 -0.270 1.956 3.355 67 HH11 ARG 10 2HH1 ARG 10 -1.356 4.290 5.834 68 HH12 ARG 10 1HH1 ARG 10 0.204 4.350 6.585 69 HH21 ARG 10 2HH2 ARG 10 1.720 2.108 4.390 70 HH22 ARG 10 1HH2 ARG 10 1.920 3.133 5.773 71 H ILE 11 H ILE 11 -3.100 1.377 -1.761 72 HA ILE 11 HA ILE 11 -5.737 2.520 -2.247 73 HB ILE 11 HB ILE 11 -3.648 3.815 -2.863 74 HG12 ILE 11 2HG1 ILE 11 -4.546 4.780 -5.009 75 HG21 ILE 11 1HG2 ILE 11 -3.458 2.001 -5.263 76 HG22 ILE 11 2HG2 ILE 11 -2.578 3.513 -5.043 77 HG23 ILE 11 3HG2 ILE 11 -2.283 2.154 -3.957 78 HD11 ILE 11 3HD1 ILE 11 -5.503 5.705 -3.003 79 HD12 ILE 11 1HD1 ILE 11 -6.780 5.474 -4.201 80 HD13 ILE 11 2HD1 ILE 11 -6.608 4.332 -2.859 81 H GLY 12 H GLY 12 -4.372 -0.519 -2.625 82 HA2 GLY 12 1HA GLY 12 -6.212 -1.531 -4.638 83 HA3 GLY 12 2HA GLY 12 -5.163 -2.478 -3.598 84 H ARG 13 H ARG 13 -6.249 -1.082 -1.152 85 HA ARG 13 HA ARG 13 -8.610 -2.767 -0.754 86 HB2 ARG 13 2HB ARG 13 -6.530 -1.678 1.032 87 HG2 ARG 13 2HG ARG 13 -8.227 -4.161 1.251 88 HD2 ARG 13 2HD ARG 13 -5.617 -3.484 2.601 89 HE ARG 13 HE ARG 13 -7.137 -5.913 2.475 90 HH11 ARG 13 2HH1 ARG 13 -4.895 -4.183 4.651 91 HH12 ARG 13 1HH1 ARG 13 -4.453 -5.635 5.486 92 HH21 ARG 13 2HH2 ARG 13 -6.502 -7.740 3.611 93 HH22 ARG 13 1HH2 ARG 13 -5.353 -7.622 4.901 94 H PHE 14 H PHE 14 -7.746 0.656 -0.539 95 HA PHE 14 HA PHE 14 -10.444 1.483 0.241 96 HB2 PHE 14 2HB PHE 14 -8.267 2.434 1.259 97 HD1 PHE 14 1HD PHE 14 -10.272 2.967 2.770 98 HD2 PHE 14 2HD PHE 14 -9.162 5.415 -0.552 99 HE1 PHE 14 1HE PHE 14 -11.550 4.844 3.719 100 HE2 PHE 14 2HE PHE 14 -10.448 7.283 0.400 101 HZ PHE 14 HZ PHE 14 -11.641 6.998 2.534 102 H GLY 15 H GLY 15 -8.275 1.847 -2.606 103 HA2 GLY 15 1HA GLY 15 -10.252 3.395 -4.114 104 HA3 GLY 15 2HA GLY 15 -8.605 3.055 -4.608 Start of MODEL 3 1 H1 ASP 1 1H ASP 1 9.871 0.108 -1.443 2 H2 ASP 1 2H ASP 1 11.556 0.170 -1.587 3 H3 ASP 1 3H ASP 1 10.843 0.061 -0.058 4 HA ASP 1 HA ASP 1 10.673 -2.000 -2.171 5 HB2 ASP 1 2HB ASP 1 12.475 -1.803 0.255 6 H SEP 2 H SEP 2 10.261 -1.487 1.397 7 HA SEP 2 HA SEP 2 8.015 -3.360 1.499 8 HB2 SEP 2 1HB SEP 2 8.140 -3.032 3.965 9 HB3 SEP 2 2HB SEP 2 9.432 -1.856 3.721 10 HOP2 SEP 2 3H SEP 2 11.040 -5.509 2.868 11 H SEP 3 H SEP 3 8.598 0.105 1.573 12 HA SEP 3 HA SEP 3 6.053 0.914 2.654 13 HB2 SEP 3 1HB SEP 3 8.266 2.573 1.419 14 HB3 SEP 3 2HB SEP 3 8.098 2.193 3.133 15 HOP2 SEP 3 3H SEP 3 6.729 6.759 2.701 16 H GLU 4 H GLU 4 7.290 0.395 -0.550 17 HA GLU 4 HA GLU 4 5.246 1.836 -1.997 18 HB2 GLU 4 2HB GLU 4 7.717 1.325 -2.724 19 HG2 GLU 4 2HG GLU 4 7.061 0.994 -5.211 20 H GLU 5 H GLU 5 5.804 -1.506 -1.030 21 HA GLU 5 HA GLU 5 3.576 -2.693 -2.409 22 HB2 GLU 5 2HB GLU 5 5.472 -3.758 -0.313 23 HG2 GLU 5 2HG GLU 5 6.057 -3.694 -2.863 24 H LYS 6 H LYS 6 4.068 -1.429 0.843 25 HA LYS 6 HA LYS 6 1.506 -2.074 1.898 26 HB2 LYS 6 2HB LYS 6 3.748 -0.348 2.850 27 HG2 LYS 6 2HG LYS 6 2.193 -2.548 4.206 28 HD2 LYS 6 2HD LYS 6 4.664 -1.063 5.115 29 HE2 LYS 6 2HE LYS 6 4.048 -2.286 7.305 30 HZ1 LYS 6 3HZ LYS 6 6.057 -2.813 6.060 31 HZ2 LYS 6 1HZ LYS 6 5.189 -3.877 5.068 32 HZ3 LYS 6 2HZ LYS 6 5.370 -4.213 6.716 33 H PHE 7 H PHE 7 2.719 0.745 0.155 34 HA PHE 7 HA PHE 7 0.439 2.454 0.555 35 HB2 PHE 7 2HB PHE 7 3.000 2.951 -0.168 36 HD1 PHE 7 2HD PHE 7 2.428 4.704 1.509 37 HD2 PHE 7 1HD PHE 7 0.871 4.832 -2.466 38 HE1 PHE 7 2HE PHE 7 1.845 7.075 1.810 39 HE2 PHE 7 1HE PHE 7 0.300 7.207 -2.162 40 HZ PHE 7 HZ PHE 7 0.784 8.328 -0.025 41 H LEU 8 H LEU 8 1.221 0.042 -1.854 42 HA LEU 8 HA LEU 8 -0.848 0.833 -3.712 43 HB2 LEU 8 2HB LEU 8 1.389 -1.153 -3.918 44 HG LEU 8 HG LEU 8 1.514 1.320 -4.862 45 HD11 LEU 8 1HD1 LEU 8 3.258 -0.361 -5.119 46 HD12 LEU 8 2HD1 LEU 8 2.373 -1.093 -6.457 47 HD13 LEU 8 3HD1 LEU 8 3.028 0.536 -6.619 48 HD21 LEU 8 3HD2 LEU 8 -0.542 1.208 -6.210 49 HD22 LEU 8 1HD2 LEU 8 0.876 1.453 -7.229 50 HD23 LEU 8 2HD2 LEU 8 0.131 -0.142 -7.126 51 H ARG 9 H ARG 9 -0.304 -1.652 -1.318 52 HA ARG 9 HA ARG 9 -2.789 -3.053 -1.811 53 HB2 ARG 9 2HB ARG 9 -0.702 -3.287 0.341 54 HG2 ARG 9 2HG ARG 9 -1.899 -5.387 -1.461 55 HD2 ARG 9 2HD ARG 9 0.446 -5.431 0.432 56 HE ARG 9 HE ARG 9 0.070 -7.013 -1.870 57 HH11 ARG 9 2HH1 ARG 9 0.969 -7.572 1.539 58 HH12 ARG 9 1HH1 ARG 9 1.854 -9.011 1.159 59 HH21 ARG 9 2HH2 ARG 9 1.233 -8.883 -2.270 60 HH22 ARG 9 1HH2 ARG 9 1.995 -9.747 -0.978 61 H ARG 10 H ARG 10 -1.845 -0.266 0.071 62 HA ARG 10 HA ARG 10 -4.265 -0.112 1.629 63 HB2 ARG 10 2HB ARG 10 -1.875 1.615 1.385 64 HG2 ARG 10 2HG ARG 10 -3.558 0.963 3.804 65 HD2 ARG 10 2HD ARG 10 -1.214 1.389 4.868 66 HE ARG 10 HE ARG 10 -3.365 3.088 4.640 67 HH11 ARG 10 2HH1 ARG 10 0.137 3.701 4.933 68 HH12 ARG 10 1HH1 ARG 10 -0.108 5.231 5.707 69 HH21 ARG 10 2HH2 ARG 10 -3.590 5.076 5.652 70 HH22 ARG 10 1HH2 ARG 10 -2.197 5.992 6.117 71 H ILE 11 H ILE 11 -3.217 1.312 -1.431 72 HA ILE 11 HA ILE 11 -5.826 2.554 -1.814 73 HB ILE 11 HB ILE 11 -3.736 3.811 -2.480 74 HG12 ILE 11 2HG1 ILE 11 -4.624 4.744 -4.673 75 HG21 ILE 11 1HG2 ILE 11 -2.402 2.127 -3.569 76 HG22 ILE 11 2HG2 ILE 11 -3.593 1.966 -4.859 77 HG23 ILE 11 3HG2 ILE 11 -2.690 3.470 -4.673 78 HD11 ILE 11 3HD1 ILE 11 -6.770 5.598 -3.822 79 HD12 ILE 11 1HD1 ILE 11 -6.660 4.468 -2.467 80 HD13 ILE 11 2HD1 ILE 11 -5.468 5.761 -2.640 81 H GLY 12 H GLY 12 -4.491 -0.504 -2.450 82 HA2 GLY 12 1HA GLY 12 -6.569 -1.382 -4.286 83 HA3 GLY 12 2HA GLY 12 -5.435 -2.407 -3.428 84 H ARG 13 H ARG 13 -6.325 -0.918 -0.839 85 HA ARG 13 HA ARG 13 -8.712 -2.496 -0.212 86 HB2 ARG 13 2HB ARG 13 -6.582 -1.219 1.426 87 HG2 ARG 13 2HG ARG 13 -8.093 -3.807 1.777 88 HD2 ARG 13 2HD ARG 13 -5.619 -2.750 3.146 89 HE ARG 13 HE ARG 13 -6.372 -5.424 2.814 90 HH11 ARG 13 2HH1 ARG 13 -5.460 -3.369 5.586 91 HH12 ARG 13 1HH1 ARG 13 -4.844 -4.711 6.491 92 HH21 ARG 13 2HH2 ARG 13 -5.543 -7.110 4.061 93 HH22 ARG 13 1HH2 ARG 13 -4.878 -6.800 5.631 94 H PHE 14 H PHE 14 -7.823 0.870 -0.609 95 HA PHE 14 HA PHE 14 -10.367 1.927 0.383 96 HB2 PHE 14 2HB PHE 14 -7.979 2.943 0.760 97 HD1 PHE 14 1HD PHE 14 -9.434 3.765 2.641 98 HD2 PHE 14 2HD PHE 14 -9.518 5.566 -1.230 99 HE1 PHE 14 1HE PHE 14 -10.495 5.771 3.593 100 HE2 PHE 14 2HE PHE 14 -10.588 7.563 -0.275 101 HZ PHE 14 HZ PHE 14 -11.074 7.669 2.136 102 H GLY 15 H GLY 15 -8.759 1.433 -2.771 103 HA2 GLY 15 1HA GLY 15 -10.875 2.779 -4.287 104 HA3 GLY 15 2HA GLY 15 -9.394 2.110 -4.943 Start of MODEL 4 1 H1 ASP 1 1H ASP 1 11.737 -4.702 4.528 2 H2 ASP 1 2H ASP 1 11.936 -3.023 4.544 3 H3 ASP 1 3H ASP 1 12.270 -3.899 3.136 4 HA ASP 1 HA ASP 1 9.976 -4.504 2.885 5 HB2 ASP 1 2HB ASP 1 9.673 -3.040 5.515 6 H SEP 2 H SEP 2 8.872 -3.374 1.368 7 HA SEP 2 HA SEP 2 9.860 -0.717 0.652 8 HB2 SEP 2 1HB SEP 2 8.831 -1.150 -1.564 9 HB3 SEP 2 2HB SEP 2 8.199 -2.683 -0.958 10 HOP2 SEP 2 3H SEP 2 11.949 -1.840 -1.418 11 H SEP 3 H SEP 3 8.764 1.128 0.628 12 HA SEP 3 HA SEP 3 6.337 1.327 2.167 13 HB2 SEP 3 1HB SEP 3 6.773 3.728 2.211 14 HB3 SEP 3 2HB SEP 3 7.982 3.554 0.939 15 HOP2 SEP 3 3H SEP 3 9.875 1.831 4.996 16 H GLU 4 H GLU 4 7.091 1.614 -1.226 17 HA GLU 4 HA GLU 4 4.589 2.847 -2.021 18 HB2 GLU 4 2HB GLU 4 6.992 3.052 -3.138 19 HG2 GLU 4 2HG GLU 4 5.961 3.312 -5.493 20 H GLU 5 H GLU 5 5.859 -0.405 -1.759 21 HA GLU 5 HA GLU 5 3.766 -1.806 -3.154 22 HB2 GLU 5 2HB GLU 5 6.256 -2.528 -2.419 23 HG2 GLU 5 2HG GLU 5 3.984 -4.490 -2.739 24 H LYS 6 H LYS 6 4.347 -0.893 0.213 25 HA LYS 6 HA LYS 6 1.965 -1.982 1.335 26 HB2 LYS 6 2HB LYS 6 4.023 -0.047 2.350 27 HG2 LYS 6 2HG LYS 6 3.036 -2.645 3.528 28 HD2 LYS 6 2HD LYS 6 5.391 -0.893 4.254 29 HE2 LYS 6 2HE LYS 6 5.576 -3.471 4.523 30 HZ1 LYS 6 3HZ LYS 6 4.704 -4.278 6.628 31 HZ2 LYS 6 1HZ LYS 6 3.440 -3.845 5.590 32 HZ3 LYS 6 2HZ LYS 6 3.869 -2.827 6.871 33 H PHE 7 H PHE 7 2.696 1.089 -0.197 34 HA PHE 7 HA PHE 7 0.248 2.465 0.479 35 HB2 PHE 7 2HB PHE 7 2.622 3.446 -0.097 36 HD1 PHE 7 2HD PHE 7 1.270 4.988 1.493 37 HD2 PHE 7 1HD PHE 7 0.818 5.027 -2.752 38 HE1 PHE 7 2HE PHE 7 0.275 7.235 1.616 39 HE2 PHE 7 1HE PHE 7 -0.165 7.277 -2.625 40 HZ PHE 7 HZ PHE 7 -0.440 8.382 -0.442 41 H LEU 8 H LEU 8 1.173 0.335 -2.113 42 HA LEU 8 HA LEU 8 -1.041 0.992 -3.853 43 HB2 LEU 8 2HB LEU 8 1.345 -0.790 -4.220 44 HG LEU 8 HG LEU 8 1.334 1.692 -5.036 45 HD11 LEU 8 1HD1 LEU 8 2.093 -0.557 -6.898 46 HD12 LEU 8 2HD1 LEU 8 2.726 1.088 -6.945 47 HD13 LEU 8 3HD1 LEU 8 3.068 0.050 -5.560 48 HD21 LEU 8 3HD2 LEU 8 -0.828 1.641 -6.213 49 HD22 LEU 8 1HD2 LEU 8 0.495 2.000 -7.322 50 HD23 LEU 8 2HD2 LEU 8 -0.214 0.385 -7.289 51 H ARG 9 H ARG 9 -0.119 -1.515 -1.605 52 HA ARG 9 HA ARG 9 -2.508 -3.110 -1.944 53 HB2 ARG 9 2HB ARG 9 -0.192 -3.174 -0.051 54 HG2 ARG 9 2HG ARG 9 -1.527 -5.475 -1.467 55 HD2 ARG 9 2HD ARG 9 0.868 -6.367 -1.327 56 HE ARG 9 HE ARG 9 -0.915 -6.256 0.992 57 HH11 ARG 9 2HH1 ARG 9 1.809 -8.012 -0.507 58 HH12 ARG 9 1HH1 ARG 9 1.683 -9.334 0.605 59 HH21 ARG 9 2HH2 ARG 9 -0.996 -8.011 2.398 60 HH22 ARG 9 1HH2 ARG 9 0.113 -9.330 2.225 61 H ARG 10 H ARG 10 -1.684 -0.267 -0.090 62 HA ARG 10 HA ARG 10 -4.009 -0.271 1.597 63 HB2 ARG 10 2HB ARG 10 -1.751 1.577 1.200 64 HG2 ARG 10 2HG ARG 10 -3.373 0.871 3.648 65 HD2 ARG 10 2HD ARG 10 -2.041 3.103 3.591 66 HE ARG 10 HE ARG 10 0.144 1.325 3.209 67 HH11 ARG 10 2HH1 ARG 10 -0.569 4.321 5.015 68 HH12 ARG 10 1HH1 ARG 10 1.103 4.770 5.096 69 HH21 ARG 10 2HH2 ARG 10 2.283 1.982 3.366 70 HH22 ARG 10 1HH2 ARG 10 2.697 3.458 4.173 71 H ILE 11 H ILE 11 -3.289 1.153 -1.555 72 HA ILE 11 HA ILE 11 -6.017 2.152 -1.808 73 HB ILE 11 HB ILE 11 -4.046 3.538 -2.621 74 HG12 ILE 11 2HG1 ILE 11 -5.222 4.382 -4.739 75 HG21 ILE 11 1HG2 ILE 11 -2.738 1.918 -3.858 76 HG22 ILE 11 2HG2 ILE 11 -4.031 1.747 -5.045 77 HG23 ILE 11 3HG2 ILE 11 -3.176 3.282 -4.887 78 HD11 ILE 11 3HD1 ILE 11 -6.974 4.087 -2.304 79 HD12 ILE 11 1HD1 ILE 11 -5.806 5.382 -2.581 80 HD13 ILE 11 2HD1 ILE 11 -7.217 5.235 -3.630 81 H GLY 12 H GLY 12 -4.452 -0.786 -2.444 82 HA2 GLY 12 1HA GLY 12 -6.561 -1.913 -4.107 83 HA3 GLY 12 2HA GLY 12 -5.277 -2.798 -3.301 84 H ARG 13 H ARG 13 -6.125 -1.268 -0.711 85 HA ARG 13 HA ARG 13 -8.275 -3.048 0.180 86 HB2 ARG 13 2HB ARG 13 -5.985 -2.158 1.423 87 HG2 ARG 13 2HG ARG 13 -8.486 -3.238 2.716 88 HD2 ARG 13 2HD ARG 13 -6.961 -1.949 4.311 89 HE ARG 13 HE ARG 13 -4.952 -3.683 3.328 90 HH11 ARG 13 2HH1 ARG 13 -5.960 -2.331 6.476 91 HH12 ARG 13 1HH1 ARG 13 -4.375 -2.492 7.153 92 HH21 ARG 13 2HH2 ARG 13 -2.917 -3.846 4.293 93 HH22 ARG 13 1HH2 ARG 13 -2.678 -3.336 5.931 94 H PHE 14 H PHE 14 -7.766 0.375 -0.446 95 HA PHE 14 HA PHE 14 -10.340 1.247 0.631 96 HB2 PHE 14 2HB PHE 14 -8.001 2.485 0.725 97 HD1 PHE 14 2HD PHE 14 -9.310 3.194 2.745 98 HD2 PHE 14 1HD PHE 14 -10.053 4.871 -1.113 99 HE1 PHE 14 2HE PHE 14 -10.482 5.087 3.791 100 HE2 PHE 14 1HE PHE 14 -11.217 6.767 -0.057 101 HZ PHE 14 HZ PHE 14 -11.433 6.874 2.394 102 H GLY 15 H GLY 15 -8.847 0.801 -2.599 103 HA2 GLY 15 1HA GLY 15 -11.165 1.885 -4.029 104 HA3 GLY 15 2HA GLY 15 -9.641 1.395 -4.742 Start of MODEL 5 1 H1 ASP 1 1H ASP 1 10.799 0.901 -1.751 2 H2 ASP 1 2H ASP 1 12.484 0.958 -1.618 3 H3 ASP 1 3H ASP 1 11.536 0.780 -0.230 4 HA ASP 1 HA ASP 1 11.699 -1.173 -2.444 5 HB2 ASP 1 2HB ASP 1 13.773 -0.731 -0.866 6 H SEP 2 H SEP 2 10.769 -0.841 1.055 7 HA SEP 2 HA SEP 2 8.629 -2.820 0.761 8 HB2 SEP 2 1HB SEP 2 8.503 -2.759 3.231 9 HB3 SEP 2 2HB SEP 2 9.707 -1.471 3.258 10 HOP2 SEP 2 3H SEP 2 11.187 -5.998 3.968 11 H SEP 3 H SEP 3 8.957 0.652 0.997 12 HA SEP 3 HA SEP 3 6.404 1.242 2.165 13 HB2 SEP 3 1HB SEP 3 8.406 3.114 0.893 14 HB3 SEP 3 2HB SEP 3 8.378 2.644 2.592 15 HOP2 SEP 3 3H SEP 3 4.842 5.417 4.185 16 H GLU 4 H GLU 4 7.518 1.025 -1.153 17 HA GLU 4 HA GLU 4 5.166 2.244 -2.329 18 HB2 GLU 4 2HB GLU 4 7.602 0.957 -3.517 19 HG2 GLU 4 2HG GLU 4 6.294 3.626 -4.047 20 H GLU 5 H GLU 5 6.168 -1.017 -1.558 21 HA GLU 5 HA GLU 5 4.041 -2.434 -2.884 22 HB2 GLU 5 2HB GLU 5 6.030 -3.306 -0.778 23 HG2 GLU 5 2HG GLU 5 6.654 -3.133 -3.328 24 H LYS 6 H LYS 6 4.492 -1.112 0.338 25 HA LYS 6 HA LYS 6 2.039 -1.979 1.488 26 HB2 LYS 6 2HB LYS 6 4.276 -0.270 2.330 27 HG2 LYS 6 2HG LYS 6 2.462 -2.060 3.943 28 HD2 LYS 6 2HD LYS 6 5.200 -0.994 4.635 29 HE2 LYS 6 2HE LYS 6 4.205 -3.156 5.701 30 HZ1 LYS 6 3HZ LYS 6 2.750 -1.061 7.232 31 HZ2 LYS 6 1HZ LYS 6 2.885 -2.690 7.682 32 HZ3 LYS 6 2HZ LYS 6 2.038 -2.266 6.282 33 H PHE 7 H PHE 7 2.958 0.900 -0.328 34 HA PHE 7 HA PHE 7 0.515 2.371 0.118 35 HB2 PHE 7 2HB PHE 7 3.040 3.106 -0.657 36 HD1 PHE 7 2HD PHE 7 2.511 4.698 1.163 37 HD2 PHE 7 1HD PHE 7 0.508 4.921 -2.605 38 HE1 PHE 7 2HE PHE 7 1.725 6.967 1.709 39 HE2 PHE 7 1HE PHE 7 -0.264 7.191 -2.054 40 HZ PHE 7 HZ PHE 7 0.339 8.213 0.101 41 H LEU 8 H LEU 8 1.494 0.043 -2.287 42 HA LEU 8 HA LEU 8 -0.696 0.567 -4.092 43 HB2 LEU 8 2HB LEU 8 1.550 -1.432 -4.242 44 HG LEU 8 HG LEU 8 1.797 0.996 -5.234 45 HD11 LEU 8 1HD1 LEU 8 3.423 -0.803 -5.488 46 HD12 LEU 8 2HD1 LEU 8 2.476 -1.491 -6.806 47 HD13 LEU 8 3HD1 LEU 8 3.237 0.087 -6.998 48 HD21 LEU 8 3HD2 LEU 8 1.136 1.104 -7.618 49 HD22 LEU 8 1HD2 LEU 8 0.235 -0.402 -7.424 50 HD23 LEU 8 2HD2 LEU 8 -0.264 1.044 -6.545 51 H ARG 9 H ARG 9 0.115 -1.736 -1.585 52 HA ARG 9 HA ARG 9 -2.285 -3.306 -1.708 53 HB2 ARG 9 2HB ARG 9 0.132 -3.322 -0.199 54 HG2 ARG 9 2HG ARG 9 -2.117 -5.324 -0.009 55 HD2 ARG 9 2HD ARG 9 -0.183 -6.928 0.264 56 HE ARG 9 HE ARG 9 -1.108 -5.195 2.367 57 HH11 ARG 9 2HH1 ARG 9 1.094 -7.955 1.809 58 HH12 ARG 9 1HH1 ARG 9 1.108 -8.391 3.486 59 HH21 ARG 9 2HH2 ARG 9 -1.004 -5.813 4.516 60 HH22 ARG 9 1HH2 ARG 9 -0.059 -7.181 5.003 61 H ARG 10 H ARG 10 -1.464 -0.226 -0.256 62 HA ARG 10 HA ARG 10 -3.835 0.002 1.370 63 HB2 ARG 10 2HB ARG 10 -1.479 1.740 0.933 64 HG2 ARG 10 2HG ARG 10 -3.103 1.098 3.391 65 HD2 ARG 10 2HD ARG 10 -0.463 2.528 3.100 66 HE ARG 10 HE ARG 10 -1.173 1.068 5.252 67 HH11 ARG 10 2HH1 ARG 10 -0.906 4.623 4.968 68 HH12 ARG 10 1HH1 ARG 10 -0.516 4.807 6.646 69 HH21 ARG 10 2HH2 ARG 10 -0.666 1.409 7.403 70 HH22 ARG 10 1HH2 ARG 10 -0.389 3.010 8.005 71 H ILE 11 H ILE 11 -2.979 1.013 -1.875 72 HA ILE 11 HA ILE 11 -5.511 2.405 -2.212 73 HB ILE 11 HB ILE 11 -3.387 3.363 -3.205 74 HG12 ILE 11 2HG1 ILE 11 -4.422 4.170 -5.362 75 HG21 ILE 11 1HG2 ILE 11 -2.336 1.445 -4.222 76 HG22 ILE 11 2HG2 ILE 11 -3.672 1.273 -5.360 77 HG23 ILE 11 3HG2 ILE 11 -2.623 2.692 -5.436 78 HD11 ILE 11 3HD1 ILE 11 -6.289 4.235 -2.996 79 HD12 ILE 11 1HD1 ILE 11 -5.006 5.399 -3.345 80 HD13 ILE 11 2HD1 ILE 11 -6.399 5.277 -4.423 81 H GLY 12 H GLY 12 -4.377 -0.798 -2.671 82 HA2 GLY 12 1HA GLY 12 -6.707 -1.745 -4.134 83 HA3 GLY 12 2HA GLY 12 -5.505 -2.733 -3.329 84 H ARG 13 H ARG 13 -6.016 -1.014 -0.774 85 HA ARG 13 HA ARG 13 -8.224 -2.644 0.272 86 HB2 ARG 13 2HB ARG 13 -5.905 -2.540 1.371 87 HG2 ARG 13 2HG ARG 13 -6.661 -2.340 3.777 88 HD2 ARG 13 2HD ARG 13 -7.112 -4.422 1.989 89 HE ARG 13 HE ARG 13 -9.648 -3.720 3.240 90 HH11 ARG 13 2HH1 ARG 13 -7.932 -6.315 1.472 91 HH12 ARG 13 1HH1 ARG 13 -9.403 -7.169 1.136 92 HH21 ARG 13 2HH2 ARG 13 -11.490 -4.900 2.771 93 HH22 ARG 13 1HH2 ARG 13 -11.389 -6.375 1.862 94 H PHE 14 H PHE 14 -7.486 0.754 -0.252 95 HA PHE 14 HA PHE 14 -9.754 1.734 1.314 96 HB2 PHE 14 2HB PHE 14 -7.255 2.727 1.056 97 HD1 PHE 14 1HD PHE 14 -7.885 3.081 3.439 98 HD2 PHE 14 2HD PHE 14 -9.563 5.466 0.313 99 HE1 PHE 14 1HE PHE 14 -8.602 4.756 5.093 100 HE2 PHE 14 2HE PHE 14 -10.283 7.129 1.977 101 HZ PHE 14 HZ PHE 14 -9.799 6.777 4.363 102 H GLY 15 H GLY 15 -8.874 1.423 -2.121 103 HA2 GLY 15 1HA GLY 15 -11.185 2.956 -3.064 104 HA3 GLY 15 2HA GLY 15 -9.902 2.300 -4.062 Start of MODEL 6 1 H1 ASP 1 1H ASP 1 12.307 -3.227 -0.633 2 H2 ASP 1 2H ASP 1 13.132 -2.025 -1.488 3 H3 ASP 1 3H ASP 1 11.658 -2.616 -2.073 4 HA ASP 1 HA ASP 1 12.038 -1.126 0.461 5 HB2 ASP 1 2HB ASP 1 11.051 -0.233 -2.261 6 H SEP 2 H SEP 2 10.464 -1.219 1.889 7 HA SEP 2 HA SEP 2 8.134 -2.920 1.428 8 HB2 SEP 2 1HB SEP 2 9.218 -1.781 4.022 9 HB3 SEP 2 2HB SEP 2 9.605 -3.367 3.361 10 HOP2 SEP 2 3H SEP 2 5.940 -3.681 3.379 11 H SEP 3 H SEP 3 8.749 0.506 1.755 12 HA SEP 3 HA SEP 3 6.258 1.314 2.927 13 HB2 SEP 3 1HB SEP 3 8.383 2.997 1.587 14 HB3 SEP 3 2HB SEP 3 8.303 2.610 3.307 15 HOP2 SEP 3 3H SEP 3 8.608 6.634 1.431 16 H GLU 4 H GLU 4 7.407 1.200 -0.404 17 HA GLU 4 HA GLU 4 5.080 2.457 -1.547 18 HB2 GLU 4 2HB GLU 4 6.115 1.974 -3.773 19 HG2 GLU 4 2HG GLU 4 8.483 0.879 -2.242 20 H GLU 5 H GLU 5 5.987 -0.814 -0.867 21 HA GLU 5 HA GLU 5 3.948 -2.155 -2.395 22 HB2 GLU 5 2HB GLU 5 6.303 -2.996 -1.389 23 HG2 GLU 5 2HG GLU 5 5.333 -5.430 -1.359 24 H LYS 6 H LYS 6 4.204 -0.924 0.896 25 HA LYS 6 HA LYS 6 1.676 -1.885 1.828 26 HB2 LYS 6 2HB LYS 6 3.707 -0.013 2.995 27 HG2 LYS 6 2HG LYS 6 2.421 -2.506 4.108 28 HD2 LYS 6 2HD LYS 6 4.674 -0.823 5.206 29 HE2 LYS 6 2HE LYS 6 3.358 -3.326 6.270 30 HZ1 LYS 6 3HZ LYS 6 5.525 -1.671 7.442 31 HZ2 LYS 6 1HZ LYS 6 4.974 -3.150 8.052 32 HZ3 LYS 6 2HZ LYS 6 3.951 -1.803 8.044 33 H PHE 7 H PHE 7 2.748 1.037 0.218 34 HA PHE 7 HA PHE 7 0.329 2.579 0.539 35 HB2 PHE 7 2HB PHE 7 2.831 3.356 0.081 36 HD1 PHE 7 1HD PHE 7 1.784 5.107 1.535 37 HD2 PHE 7 2HD PHE 7 0.960 4.879 -2.648 38 HE1 PHE 7 1HE PHE 7 0.924 7.413 1.575 39 HE2 PHE 7 2HE PHE 7 0.093 7.181 -2.600 40 HZ PHE 7 HZ PHE 7 0.075 8.448 -0.491 41 H LEU 8 H LEU 8 1.425 0.268 -1.852 42 HA LEU 8 HA LEU 8 -0.638 0.873 -3.783 43 HB2 LEU 8 2HB LEU 8 1.707 -0.989 -3.861 44 HG LEU 8 HG LEU 8 1.703 1.461 -4.887 45 HD11 LEU 8 1HD1 LEU 8 2.779 -0.937 -6.366 46 HD12 LEU 8 2HD1 LEU 8 3.346 0.725 -6.532 47 HD13 LEU 8 3HD1 LEU 8 3.554 -0.129 -5.003 48 HD21 LEU 8 3HD2 LEU 8 0.492 -0.178 -7.125 49 HD22 LEU 8 1HD2 LEU 8 -0.288 1.167 -6.293 50 HD23 LEU 8 2HD2 LEU 8 1.144 1.453 -7.281 51 H ARG 9 H ARG 9 -0.019 -1.503 -1.299 52 HA ARG 9 HA ARG 9 -2.435 -3.021 -1.758 53 HB2 ARG 9 2HB ARG 9 -0.254 -3.864 -0.647 54 HG2 ARG 9 2HG ARG 9 -1.335 -5.324 1.099 55 HD2 ARG 9 2HD ARG 9 -2.880 -6.593 -0.428 56 HE ARG 9 HE ARG 9 -0.100 -6.142 -1.085 57 HH11 ARG 9 2HH1 ARG 9 -2.926 -8.141 -1.945 58 HH12 ARG 9 1HH1 ARG 9 -1.957 -9.325 -2.758 59 HH21 ARG 9 2HH2 ARG 9 1.085 -7.715 -2.175 60 HH22 ARG 9 1HH2 ARG 9 0.292 -9.081 -2.887 61 H ARG 10 H ARG 10 -1.633 -0.073 -0.064 62 HA ARG 10 HA ARG 10 -4.030 0.134 1.503 63 HB2 ARG 10 2HB ARG 10 -1.692 1.378 1.758 64 HG2 ARG 10 2HG ARG 10 -4.225 2.868 2.463 65 HD2 ARG 10 2HD ARG 10 -1.709 3.803 2.688 66 HE ARG 10 HE ARG 10 -1.954 2.001 4.944 67 HH11 ARG 10 2HH1 ARG 10 -0.199 4.883 3.785 68 HH12 ARG 10 1HH1 ARG 10 1.032 4.730 4.995 69 HH21 ARG 10 2HH2 ARG 10 -0.310 1.875 6.481 70 HH22 ARG 10 1HH2 ARG 10 0.965 3.047 6.503 71 H ILE 11 H ILE 11 -3.096 1.259 -1.721 72 HA ILE 11 HA ILE 11 -5.760 2.330 -2.221 73 HB ILE 11 HB ILE 11 -3.738 3.643 -2.969 74 HG12 ILE 11 2HG1 ILE 11 -4.627 4.327 -5.257 75 HG21 ILE 11 1HG2 ILE 11 -3.429 1.611 -5.176 76 HG22 ILE 11 2HG2 ILE 11 -2.620 3.177 -5.107 77 HG23 ILE 11 3HG2 ILE 11 -2.284 1.953 -3.879 78 HD11 ILE 11 3HD1 ILE 11 -5.561 5.457 -3.315 79 HD12 ILE 11 1HD1 ILE 11 -6.811 5.156 -4.524 80 HD13 ILE 11 2HD1 ILE 11 -6.706 4.131 -3.084 81 H GLY 12 H GLY 12 -4.264 -0.691 -2.579 82 HA2 GLY 12 1HA GLY 12 -6.255 -1.829 -4.370 83 HA3 GLY 12 2HA GLY 12 -5.080 -2.714 -3.417 84 H ARG 13 H ARG 13 -6.090 -1.079 -0.966 85 HA ARG 13 HA ARG 13 -8.335 -2.807 -0.215 86 HB2 ARG 13 2HB ARG 13 -6.294 -1.277 1.305 87 HG2 ARG 13 2HG ARG 13 -7.643 -3.912 1.897 88 HD2 ARG 13 2HD ARG 13 -5.402 -4.156 3.218 89 HE ARG 13 HE ARG 13 -7.742 -2.704 4.274 90 HH11 ARG 13 2HH1 ARG 13 -5.126 -5.034 4.964 91 HH12 ARG 13 1HH1 ARG 13 -5.743 -5.396 6.542 92 HH21 ARG 13 2HH2 ARG 13 -8.476 -3.241 6.338 93 HH22 ARG 13 1HH2 ARG 13 -7.620 -4.395 7.306 94 H PHE 14 H PHE 14 -7.701 0.635 -0.661 95 HA PHE 14 HA PHE 14 -10.392 1.449 0.157 96 HB2 PHE 14 2HB PHE 14 -7.860 2.956 -0.417 97 HD1 PHE 14 2HD PHE 14 -10.738 4.365 1.375 98 HD2 PHE 14 1HD PHE 14 -7.032 2.291 1.800 99 HE1 PHE 14 2HE PHE 14 -10.723 4.879 3.782 100 HE2 PHE 14 1HE PHE 14 -7.018 2.815 4.203 101 HZ PHE 14 HZ PHE 14 -8.864 4.104 5.196 102 H GLY 15 H GLY 15 -8.481 1.329 -2.865 103 HA2 GLY 15 1HA GLY 15 -10.641 2.454 -4.487 104 HA3 GLY 15 2HA GLY 15 -9.025 2.059 -5.035 Start of MODEL 7 1 H1 ASP 1 1H ASP 1 13.411 -2.144 0.569 2 H2 ASP 1 2H ASP 1 14.256 -0.709 0.272 3 H3 ASP 1 3H ASP 1 13.262 -1.370 -0.927 4 HA ASP 1 HA ASP 1 12.341 -0.344 1.686 5 HB2 ASP 1 2HB ASP 1 12.362 0.934 -1.055 6 H SEP 2 H SEP 2 10.515 -1.142 2.353 7 HA SEP 2 HA SEP 2 8.775 -2.758 0.645 8 HB2 SEP 2 1HB SEP 2 7.751 -3.495 2.806 9 HB3 SEP 2 2HB SEP 2 8.846 -2.406 3.659 10 HOP2 SEP 2 3H SEP 2 10.962 -6.662 1.747 11 H SEP 3 H SEP 3 8.783 0.477 1.220 12 HA SEP 3 HA SEP 3 6.194 1.054 2.286 13 HB2 SEP 3 1HB SEP 3 6.792 3.418 1.890 14 HB3 SEP 3 2HB SEP 3 8.195 2.894 0.961 15 HOP2 SEP 3 3H SEP 3 7.238 5.445 3.945 16 H GLU 4 H GLU 4 7.297 0.640 -0.990 17 HA GLU 4 HA GLU 4 5.059 1.973 -2.265 18 HB2 GLU 4 2HB GLU 4 7.500 0.587 -3.303 19 HG2 GLU 4 2HG GLU 4 6.286 3.280 -3.921 20 H GLU 5 H GLU 5 5.970 -1.343 -1.557 21 HA GLU 5 HA GLU 5 3.790 -2.670 -2.873 22 HB2 GLU 5 2HB GLU 5 5.889 -3.550 -0.917 23 HG2 GLU 5 2HG GLU 5 5.082 -4.634 -3.619 24 H LYS 6 H LYS 6 4.273 -1.378 0.345 25 HA LYS 6 HA LYS 6 1.827 -2.180 1.546 26 HB2 LYS 6 2HB LYS 6 3.905 -0.140 2.289 27 HG2 LYS 6 2HG LYS 6 2.867 -2.498 3.859 28 HD2 LYS 6 2HD LYS 6 5.158 -0.591 4.365 29 HE2 LYS 6 2HE LYS 6 4.196 -2.950 5.989 30 HZ1 LYS 6 3HZ LYS 6 4.980 -1.185 7.405 31 HZ2 LYS 6 1HZ LYS 6 6.390 -1.006 6.484 32 HZ3 LYS 6 2HZ LYS 6 6.136 -2.420 7.375 33 H PHE 7 H PHE 7 2.770 0.637 -0.337 34 HA PHE 7 HA PHE 7 0.342 2.151 -0.011 35 HB2 PHE 7 2HB PHE 7 2.756 2.987 -0.544 36 HD1 PHE 7 2HD PHE 7 1.622 4.897 0.615 37 HD2 PHE 7 1HD PHE 7 0.946 4.087 -3.527 38 HE1 PHE 7 2HE PHE 7 0.709 7.164 0.316 39 HE2 PHE 7 1HE PHE 7 0.043 6.359 -3.817 40 HZ PHE 7 HZ PHE 7 -0.077 7.895 -1.896 41 H LEU 8 H LEU 8 1.267 -0.402 -2.186 42 HA LEU 8 HA LEU 8 -0.751 0.153 -4.166 43 HB2 LEU 8 2HB LEU 8 1.385 -1.949 -4.040 44 HG LEU 8 HG LEU 8 1.752 0.380 -5.220 45 HD11 LEU 8 1HD1 LEU 8 2.431 -2.258 -6.512 46 HD12 LEU 8 2HD1 LEU 8 3.207 -0.717 -6.878 47 HD13 LEU 8 3HD1 LEU 8 3.362 -1.420 -5.268 48 HD21 LEU 8 3HD2 LEU 8 1.186 0.374 -7.597 49 HD22 LEU 8 1HD2 LEU 8 0.323 -1.152 -7.405 50 HD23 LEU 8 2HD2 LEU 8 -0.280 0.308 -6.620 51 H ARG 9 H ARG 9 -0.290 -2.241 -1.581 52 HA ARG 9 HA ARG 9 -2.934 -3.333 -1.898 53 HB2 ARG 9 2HB ARG 9 -2.560 -4.572 0.240 54 HG2 ARG 9 2HG ARG 9 0.210 -3.388 0.191 55 HD2 ARG 9 2HD ARG 9 0.553 -4.857 2.217 56 HE ARG 9 HE ARG 9 0.480 -6.014 -0.475 57 HH11 ARG 9 2HH1 ARG 9 1.863 -6.336 2.798 58 HH12 ARG 9 1HH1 ARG 9 3.072 -7.461 2.273 59 HH21 ARG 9 2HH2 ARG 9 2.073 -7.478 -1.073 60 HH22 ARG 9 1HH2 ARG 9 3.184 -8.104 0.099 61 H ARG 10 H ARG 10 -1.731 -0.531 -0.246 62 HA ARG 10 HA ARG 10 -4.099 -0.072 1.335 63 HB2 ARG 10 2HB ARG 10 -1.567 1.370 0.946 64 HG2 ARG 10 2HG ARG 10 -3.387 1.021 3.326 65 HD2 ARG 10 2HD ARG 10 -1.227 1.788 4.536 66 HE ARG 10 HE ARG 10 -3.404 3.208 4.166 67 HH11 ARG 10 2HH1 ARG 10 -0.108 4.403 3.490 68 HH12 ARG 10 1HH1 ARG 10 -0.546 6.046 3.821 69 HH21 ARG 10 2HH2 ARG 10 -3.873 5.353 4.593 70 HH22 ARG 10 1HH2 ARG 10 -2.651 6.573 4.444 71 H ILE 11 H ILE 11 -3.130 0.769 -1.913 72 HA ILE 11 HA ILE 11 -5.532 2.359 -2.317 73 HB ILE 11 HB ILE 11 -3.302 3.098 -3.286 74 HG12 ILE 11 2HG1 ILE 11 -4.267 4.000 -5.442 75 HG21 ILE 11 1HG2 ILE 11 -2.641 2.357 -5.543 76 HG22 ILE 11 2HG2 ILE 11 -2.428 1.111 -4.311 77 HG23 ILE 11 3HG2 ILE 11 -3.797 1.029 -5.421 78 HD11 ILE 11 3HD1 ILE 11 -4.676 5.313 -3.457 79 HD12 ILE 11 1HD1 ILE 11 -6.136 5.280 -4.450 80 HD13 ILE 11 2HD1 ILE 11 -6.024 4.260 -3.009 81 H GLY 12 H GLY 12 -4.622 -0.920 -2.702 82 HA2 GLY 12 1HA GLY 12 -6.977 -1.736 -4.194 83 HA3 GLY 12 2HA GLY 12 -5.848 -2.790 -3.371 84 H ARG 13 H ARG 13 -6.306 -1.028 -0.821 85 HA ARG 13 HA ARG 13 -8.752 -2.345 0.131 86 HB2 ARG 13 2HB ARG 13 -6.592 -2.618 1.408 87 HG2 ARG 13 2HG ARG 13 -7.356 -1.989 3.752 88 HD2 ARG 13 2HD ARG 13 -8.166 -4.138 2.175 89 HE ARG 13 HE ARG 13 -10.544 -2.790 3.189 90 HH11 ARG 13 2HH1 ARG 13 -9.322 -5.869 1.849 91 HH12 ARG 13 1HH1 ARG 13 -10.921 -6.449 1.503 92 HH21 ARG 13 2HH2 ARG 13 -12.569 -3.624 2.707 93 HH22 ARG 13 1HH2 ARG 13 -12.731 -5.190 1.984 94 H PHE 14 H PHE 14 -7.350 0.943 0.388 95 HA PHE 14 HA PHE 14 -9.969 2.141 0.932 96 HB2 PHE 14 2HB PHE 14 -7.145 3.198 1.194 97 HD1 PHE 14 1HD PHE 14 -6.767 1.652 3.100 98 HD2 PHE 14 2HD PHE 14 -9.966 4.482 3.134 99 HE1 PHE 14 1HE PHE 14 -7.001 1.366 5.532 100 HE2 PHE 14 2HE PHE 14 -10.200 4.182 5.564 101 HZ PHE 14 HZ PHE 14 -8.720 2.626 6.763 102 H GLY 15 H GLY 15 -11.118 3.440 -0.379 103 HA2 GLY 15 1HA GLY 15 -10.330 3.718 -3.186 104 HA3 GLY 15 2HA GLY 15 -11.938 3.951 -2.536 Start of MODEL 8 1 H1 ASP 1 1H ASP 1 11.200 -5.831 2.413 2 H2 ASP 1 2H ASP 1 10.195 -6.906 3.247 3 H3 ASP 1 3H ASP 1 10.648 -5.442 3.963 4 HA ASP 1 HA ASP 1 8.989 -5.731 1.528 5 HB2 ASP 1 2HB ASP 1 8.247 -5.220 4.414 6 H SEP 2 H SEP 2 8.621 -3.969 0.354 7 HA SEP 2 HA SEP 2 10.120 -1.523 0.894 8 HB2 SEP 2 1HB SEP 2 9.454 -0.992 -1.519 9 HB3 SEP 2 2HB SEP 2 8.754 -2.609 -1.579 10 HOP2 SEP 2 3H SEP 2 12.041 -0.848 -0.012 11 H SEP 3 H SEP 3 9.251 0.625 0.509 12 HA SEP 3 HA SEP 3 6.814 1.152 1.916 13 HB2 SEP 3 1HB SEP 3 8.762 3.034 0.563 14 HB3 SEP 3 2HB SEP 3 8.781 2.546 2.258 15 HOP2 SEP 3 3H SEP 3 8.293 6.707 2.803 16 H GLU 4 H GLU 4 7.588 1.034 -1.479 17 HA GLU 4 HA GLU 4 5.224 2.359 -2.439 18 HB2 GLU 4 2HB GLU 4 5.947 1.600 -4.728 19 HG2 GLU 4 2HG GLU 4 8.450 0.559 -3.389 20 H GLU 5 H GLU 5 6.075 -0.971 -1.804 21 HA GLU 5 HA GLU 5 3.692 -2.191 -2.879 22 HB2 GLU 5 2HB GLU 5 5.980 -3.247 -1.226 23 HG2 GLU 5 2HG GLU 5 6.033 -3.093 -3.835 24 H LYS 6 H LYS 6 4.632 -0.933 0.240 25 HA LYS 6 HA LYS 6 2.372 -1.767 1.761 26 HB2 LYS 6 2HB LYS 6 4.833 -0.666 2.347 27 HG2 LYS 6 2HG LYS 6 2.528 -0.690 4.292 28 HD2 LYS 6 2HD LYS 6 5.506 -0.916 4.718 29 HE2 LYS 6 2HE LYS 6 3.239 -0.747 6.697 30 HZ1 LYS 6 3HZ LYS 6 5.225 0.392 7.471 31 HZ2 LYS 6 1HZ LYS 6 6.166 -0.978 7.145 32 HZ3 LYS 6 2HZ LYS 6 4.979 -1.034 8.346 33 H PHE 7 H PHE 7 3.090 1.052 -0.215 34 HA PHE 7 HA PHE 7 0.765 2.625 0.458 35 HB2 PHE 7 2HB PHE 7 3.245 3.181 -0.626 36 HD1 PHE 7 2HD PHE 7 0.580 5.177 -2.178 37 HD2 PHE 7 1HD PHE 7 3.142 4.804 1.219 38 HE1 PHE 7 2HE PHE 7 0.073 7.496 -1.538 39 HE2 PHE 7 1HE PHE 7 2.637 7.130 1.849 40 HZ PHE 7 HZ PHE 7 1.100 8.473 0.473 41 H LEU 8 H LEU 8 1.437 0.211 -1.965 42 HA LEU 8 HA LEU 8 -0.836 0.857 -3.641 43 HB2 LEU 8 2HB LEU 8 1.475 -1.019 -4.036 44 HG LEU 8 HG LEU 8 1.438 1.421 -5.022 45 HD11 LEU 8 1HD1 LEU 8 2.122 -0.986 -6.709 46 HD12 LEU 8 2HD1 LEU 8 2.754 0.646 -6.933 47 HD13 LEU 8 3HD1 LEU 8 3.153 -0.262 -5.474 48 HD21 LEU 8 3HD2 LEU 8 -0.782 1.249 -6.110 49 HD22 LEU 8 1HD2 LEU 8 0.501 1.558 -7.280 50 HD23 LEU 8 2HD2 LEU 8 -0.171 -0.065 -7.119 51 H ARG 9 H ARG 9 0.094 -1.565 -1.284 52 HA ARG 9 HA ARG 9 -2.359 -3.079 -1.466 53 HB2 ARG 9 2HB ARG 9 -0.101 -3.106 0.520 54 HG2 ARG 9 2HG ARG 9 -1.303 -5.275 -1.203 55 HD2 ARG 9 2HD ARG 9 -0.442 -6.054 1.054 56 HE ARG 9 HE ARG 9 1.699 -4.575 0.899 57 HH11 ARG 9 2HH1 ARG 9 1.756 -8.079 0.189 58 HH12 ARG 9 1HH1 ARG 9 3.371 -8.258 0.787 59 HH21 ARG 9 2HH2 ARG 9 3.787 -4.914 1.661 60 HH22 ARG 9 1HH2 ARG 9 4.504 -6.489 1.604 61 H ARG 10 H ARG 10 -1.337 -0.203 0.262 62 HA ARG 10 HA ARG 10 -3.574 0.008 2.028 63 HB2 ARG 10 2HB ARG 10 -1.220 1.275 2.015 64 HG2 ARG 10 2HG ARG 10 -3.774 2.408 3.146 65 HD2 ARG 10 2HD ARG 10 -2.172 3.676 4.690 66 HE ARG 10 HE ARG 10 -2.800 4.563 1.970 67 HH11 ARG 10 2HH1 ARG 10 -1.863 5.662 5.230 68 HH12 ARG 10 1HH1 ARG 10 -2.295 7.305 4.895 69 HH21 ARG 10 2HH2 ARG 10 -3.335 6.714 1.620 70 HH22 ARG 10 1HH2 ARG 10 -3.129 7.889 2.877 71 H ILE 11 H ILE 11 -2.948 1.311 -1.222 72 HA ILE 11 HA ILE 11 -5.628 2.443 -1.385 73 HB ILE 11 HB ILE 11 -3.612 3.798 -2.107 74 HG12 ILE 11 2HG1 ILE 11 -4.725 4.887 -4.089 75 HG21 ILE 11 1HG2 ILE 11 -2.778 3.656 -4.418 76 HG22 ILE 11 2HG2 ILE 11 -2.337 2.259 -3.438 77 HG23 ILE 11 3HG2 ILE 11 -3.641 2.131 -4.616 78 HD11 ILE 11 3HD1 ILE 11 -6.567 4.268 -1.782 79 HD12 ILE 11 1HD1 ILE 11 -5.460 5.644 -1.909 80 HD13 ILE 11 2HD1 ILE 11 -6.846 5.527 -2.997 81 H GLY 12 H GLY 12 -4.297 -0.544 -2.120 82 HA2 GLY 12 1HA GLY 12 -6.287 -1.400 -4.057 83 HA3 GLY 12 2HA GLY 12 -5.159 -2.421 -3.185 84 H ARG 13 H ARG 13 -5.992 -1.330 -0.535 85 HA ARG 13 HA ARG 13 -8.365 -3.027 -0.176 86 HB2 ARG 13 2HB ARG 13 -6.269 -2.164 1.822 87 HG2 ARG 13 2HG ARG 13 -5.799 -4.222 0.377 88 HD2 ARG 13 2HD ARG 13 -8.208 -5.153 0.709 89 HE ARG 13 HE ARG 13 -7.266 -5.565 3.357 90 HH11 ARG 13 2HH1 ARG 13 -9.258 -7.256 0.924 91 HH12 ARG 13 1HH1 ARG 13 -10.102 -8.178 2.124 92 HH21 ARG 13 2HH2 ARG 13 -8.405 -6.808 4.849 93 HH22 ARG 13 1HH2 ARG 13 -9.617 -7.927 4.319 94 H PHE 14 H PHE 14 -7.524 0.334 0.048 95 HA PHE 14 HA PHE 14 -9.705 1.190 1.748 96 HB2 PHE 14 2HB PHE 14 -7.349 2.314 1.262 97 HD1 PHE 14 1HD PHE 14 -7.880 2.850 3.647 98 HD2 PHE 14 2HD PHE 14 -9.748 4.936 0.417 99 HE1 PHE 14 1HE PHE 14 -8.556 4.647 5.189 100 HE2 PHE 14 2HE PHE 14 -10.424 6.721 1.967 101 HZ PHE 14 HZ PHE 14 -9.829 6.579 4.350 102 H GLY 15 H GLY 15 -9.240 1.074 -1.811 103 HA2 GLY 15 1HA GLY 15 -11.809 2.371 -2.377 104 HA3 GLY 15 2HA GLY 15 -10.600 1.906 -3.556 Start of MODEL 9 1 H1 ASP 1 1H ASP 1 12.085 0.670 2.046 2 H2 ASP 1 2H ASP 1 11.738 1.444 0.581 3 H3 ASP 1 3H ASP 1 13.345 1.194 1.043 4 HA ASP 1 HA ASP 1 12.609 -0.327 -0.683 5 HB2 ASP 1 2HB ASP 1 13.411 -2.456 0.429 6 H SEP 2 H SEP 2 10.694 -0.710 2.312 7 HA SEP 2 HA SEP 2 8.806 -2.557 1.064 8 HB2 SEP 2 1HB SEP 2 7.814 -2.667 3.364 9 HB3 SEP 2 2HB SEP 2 9.021 -1.496 3.895 10 HOP2 SEP 2 3H SEP 2 8.349 -4.687 5.028 11 H SEP 3 H SEP 3 9.018 0.752 0.958 12 HA SEP 3 HA SEP 3 6.459 1.653 1.856 13 HB2 SEP 3 1HB SEP 3 8.558 3.113 0.242 14 HB3 SEP 3 2HB SEP 3 8.440 3.087 2.002 15 HOP2 SEP 3 3H SEP 3 5.941 3.721 3.274 16 H GLU 4 H GLU 4 7.545 0.552 -1.269 17 HA GLU 4 HA GLU 4 5.449 1.746 -2.851 18 HB2 GLU 4 2HB GLU 4 7.934 0.622 -3.436 19 HG2 GLU 4 2HG GLU 4 5.755 1.342 -5.395 20 H GLU 5 H GLU 5 6.035 -1.467 -1.500 21 HA GLU 5 HA GLU 5 3.630 -2.709 -2.481 22 HB2 GLU 5 2HB GLU 5 5.795 -3.609 -0.592 23 HG2 GLU 5 2HG GLU 5 5.896 -3.888 -3.192 24 H LYS 6 H LYS 6 4.471 -0.952 0.407 25 HA LYS 6 HA LYS 6 2.177 -1.487 1.994 26 HB2 LYS 6 2HB LYS 6 4.597 -0.362 2.496 27 HG2 LYS 6 2HG LYS 6 2.196 0.276 4.208 28 HD2 LYS 6 2HD LYS 6 5.129 0.011 4.884 29 HE2 LYS 6 2HE LYS 6 2.807 0.844 6.620 30 HZ1 LYS 6 3HZ LYS 6 4.899 1.900 7.208 31 HZ2 LYS 6 1HZ LYS 6 5.668 0.395 7.286 32 HZ3 LYS 6 2HZ LYS 6 4.445 0.780 8.390 33 H PHE 7 H PHE 7 2.945 1.032 -0.379 34 HA PHE 7 HA PHE 7 0.518 2.558 -0.020 35 HB2 PHE 7 2HB PHE 7 3.026 2.911 -1.479 36 HD1 PHE 7 2HD PHE 7 3.664 4.044 0.641 37 HD2 PHE 7 1HD PHE 7 0.408 5.459 -1.735 38 HE1 PHE 7 2HE PHE 7 3.706 6.185 1.850 39 HE2 PHE 7 1HE PHE 7 0.463 7.602 -0.525 40 HZ PHE 7 HZ PHE 7 2.107 7.962 1.269 41 H LEU 8 H LEU 8 1.396 -0.077 -2.102 42 HA LEU 8 HA LEU 8 -0.775 0.341 -3.965 43 HB2 LEU 8 2HB LEU 8 1.525 -1.581 -3.972 44 HG LEU 8 HG LEU 8 1.583 0.749 -5.219 45 HD11 LEU 8 1HD1 LEU 8 2.402 -1.833 -6.548 46 HD12 LEU 8 2HD1 LEU 8 3.048 -0.233 -6.910 47 HD13 LEU 8 3HD1 LEU 8 3.326 -0.959 -5.326 48 HD21 LEU 8 3HD2 LEU 8 -0.526 0.450 -6.458 49 HD22 LEU 8 1HD2 LEU 8 0.851 0.597 -7.553 50 HD23 LEU 8 2HD2 LEU 8 0.140 -0.986 -7.238 51 H ARG 9 H ARG 9 -0.013 -1.773 -1.275 52 HA ARG 9 HA ARG 9 -2.462 -3.311 -1.448 53 HB2 ARG 9 2HB ARG 9 -0.144 -3.921 -0.268 54 HG2 ARG 9 2HG ARG 9 -1.513 -5.285 1.563 55 HD2 ARG 9 2HD ARG 9 -0.382 -6.188 -0.563 56 HE ARG 9 HE ARG 9 -2.268 -5.299 -2.095 57 HH11 ARG 9 2HH1 ARG 9 -2.255 -8.682 -0.953 58 HH12 ARG 9 1HH1 ARG 9 -3.005 -9.267 -2.401 59 HH21 ARG 9 2HH2 ARG 9 -3.236 -6.144 -3.941 60 HH22 ARG 9 1HH2 ARG 9 -3.555 -7.841 -4.074 61 H ARG 10 H ARG 10 -1.468 -0.279 0.011 62 HA ARG 10 HA ARG 10 -3.832 0.130 1.588 63 HB2 ARG 10 2HB ARG 10 -1.390 1.656 1.110 64 HG2 ARG 10 2HG ARG 10 -3.318 1.726 3.433 65 HD2 ARG 10 2HD ARG 10 -1.221 2.362 4.702 66 HE ARG 10 HE ARG 10 -2.573 4.251 2.937 67 HH11 ARG 10 2HH1 ARG 10 -0.475 3.986 5.811 68 HH12 ARG 10 1HH1 ARG 10 -0.696 5.649 6.234 69 HH21 ARG 10 2HH2 ARG 10 -2.796 6.402 3.560 70 HH22 ARG 10 1HH2 ARG 10 -1.985 6.999 4.968 71 H ILE 11 H ILE 11 -2.927 0.994 -1.700 72 HA ILE 11 HA ILE 11 -5.461 2.354 -2.139 73 HB ILE 11 HB ILE 11 -3.097 3.149 -2.998 74 HG12 ILE 11 2HG1 ILE 11 -4.244 4.415 -4.904 75 HG21 ILE 11 1HG2 ILE 11 -2.493 1.290 -4.439 76 HG22 ILE 11 2HG2 ILE 11 -3.911 1.586 -5.444 77 HG23 ILE 11 3HG2 ILE 11 -2.621 2.788 -5.361 78 HD11 ILE 11 3HD1 ILE 11 -4.188 5.436 -2.694 79 HD12 ILE 11 1HD1 ILE 11 -5.758 5.709 -3.455 80 HD13 ILE 11 2HD1 ILE 11 -5.585 4.472 -2.201 81 H GLY 12 H GLY 12 -4.319 -0.816 -2.443 82 HA2 GLY 12 1HA GLY 12 -6.482 -1.762 -4.145 83 HA3 GLY 12 2HA GLY 12 -5.322 -2.753 -3.286 84 H ARG 13 H ARG 13 -6.076 -1.091 -0.721 85 HA ARG 13 HA ARG 13 -8.404 -2.716 0.045 86 HB2 ARG 13 2HB ARG 13 -6.176 -2.559 1.402 87 HG2 ARG 13 2HG ARG 13 -7.479 -2.435 3.687 88 HD2 ARG 13 2HD ARG 13 -7.865 -4.650 1.675 89 HE ARG 13 HE ARG 13 -9.049 -4.464 4.219 90 HH11 ARG 13 2HH1 ARG 13 -7.223 -6.925 2.398 91 HH12 ARG 13 1HH1 ARG 13 -7.988 -8.238 3.230 92 HH21 ARG 13 2HH2 ARG 13 -9.995 -6.222 5.252 93 HH22 ARG 13 1HH2 ARG 13 -9.531 -7.839 4.838 94 H PHE 14 H PHE 14 -7.506 0.705 -0.133 95 HA PHE 14 HA PHE 14 -10.125 1.619 0.805 96 HB2 PHE 14 2HB PHE 14 -7.514 3.051 0.319 97 HD1 PHE 14 2HD PHE 14 -10.135 4.161 2.656 98 HD2 PHE 14 1HD PHE 14 -6.480 1.989 2.265 99 HE1 PHE 14 2HE PHE 14 -9.831 4.225 5.097 100 HE2 PHE 14 1HE PHE 14 -6.178 2.065 4.705 101 HZ PHE 14 HZ PHE 14 -7.852 3.179 6.122 102 H GLY 15 H GLY 15 -8.193 1.801 -2.220 103 HA2 GLY 15 1HA GLY 15 -10.326 3.192 -3.671 104 HA3 GLY 15 2HA GLY 15 -8.712 2.873 -4.264 Start of MODEL 10 1 H1 ASP 1 1H ASP 1 9.076 -4.829 5.325 2 H2 ASP 1 2H ASP 1 8.613 -4.492 3.735 3 H3 ASP 1 3H ASP 1 8.166 -3.442 4.983 4 HA ASP 1 HA ASP 1 10.456 -2.866 5.381 5 HB2 ASP 1 2HB ASP 1 11.061 -5.266 4.319 6 H SEP 2 H SEP 2 8.818 -3.282 2.206 7 HA SEP 2 HA SEP 2 9.784 -0.722 1.194 8 HB2 SEP 2 1HB SEP 2 8.073 -2.824 -0.170 9 HB3 SEP 2 2HB SEP 2 9.823 -2.673 -0.315 10 HOP2 SEP 2 3H SEP 2 10.316 -2.329 -2.993 11 H SEP 3 H SEP 3 8.734 1.110 1.158 12 HA SEP 3 HA SEP 3 6.195 1.445 2.483 13 HB2 SEP 3 1HB SEP 3 7.917 3.001 3.053 14 HB3 SEP 3 2HB SEP 3 6.696 3.901 2.155 15 HOP2 SEP 3 3H SEP 3 10.300 5.102 -0.031 16 H GLU 4 H GLU 4 7.285 1.658 -0.825 17 HA GLU 4 HA GLU 4 4.915 2.843 -1.958 18 HB2 GLU 4 2HB GLU 4 7.372 1.618 -3.198 19 HG2 GLU 4 2HG GLU 4 7.280 4.095 -2.398 20 H GLU 5 H GLU 5 6.007 -0.439 -1.464 21 HA GLU 5 HA GLU 5 3.877 -1.751 -2.904 22 HB2 GLU 5 2HB GLU 5 6.113 -2.753 -1.156 23 HG2 GLU 5 2HG GLU 5 6.287 -2.365 -3.751 24 H LYS 6 H LYS 6 4.429 -0.801 0.440 25 HA LYS 6 HA LYS 6 2.026 -1.824 1.557 26 HB2 LYS 6 2HB LYS 6 4.071 0.142 2.465 27 HG2 LYS 6 2HG LYS 6 2.790 -2.207 3.855 28 HD2 LYS 6 2HD LYS 6 5.169 -0.534 4.683 29 HE2 LYS 6 2HE LYS 6 4.786 -1.813 6.868 30 HZ1 LYS 6 3HZ LYS 6 5.791 -3.359 4.539 31 HZ2 LYS 6 1HZ LYS 6 6.097 -3.716 6.163 32 HZ3 LYS 6 2HZ LYS 6 6.706 -2.293 5.480 33 H PHE 7 H PHE 7 2.737 1.158 -0.156 34 HA PHE 7 HA PHE 7 0.216 2.483 0.305 35 HB2 PHE 7 2HB PHE 7 2.585 3.506 -0.230 36 HD1 PHE 7 1HD PHE 7 1.290 5.157 1.194 37 HD2 PHE 7 2HD PHE 7 0.643 4.794 -3.011 38 HE1 PHE 7 1HE PHE 7 0.204 7.365 1.166 39 HE2 PHE 7 2HE PHE 7 -0.449 6.999 -3.029 40 HZ PHE 7 HZ PHE 7 -0.668 8.286 -0.941 41 H LEU 8 H LEU 8 1.389 0.270 -2.112 42 HA LEU 8 HA LEU 8 -0.801 0.657 -3.954 43 HB2 LEU 8 2HB LEU 8 1.704 -0.990 -4.094 44 HG LEU 8 HG LEU 8 1.530 1.426 -5.102 45 HD11 LEU 8 1HD1 LEU 8 3.422 -0.099 -5.376 46 HD12 LEU 8 2HD1 LEU 8 2.592 -0.888 -6.717 47 HD13 LEU 8 3HD1 LEU 8 3.094 0.800 -6.857 48 HD21 LEU 8 3HD2 LEU 8 -0.536 1.078 -6.385 49 HD22 LEU 8 1HD2 LEU 8 0.817 1.457 -7.449 50 HD23 LEU 8 2HD2 LEU 8 0.250 -0.206 -7.307 51 H ARG 9 H ARG 9 0.085 -1.536 -1.403 52 HA ARG 9 HA ARG 9 -2.234 -3.244 -1.726 53 HB2 ARG 9 2HB ARG 9 -0.057 -4.043 -0.710 54 HG2 ARG 9 2HG ARG 9 -0.876 -5.317 1.258 55 HD2 ARG 9 2HD ARG 9 -2.760 -6.589 0.192 56 HE ARG 9 HE ARG 9 -0.182 -6.343 -1.090 57 HH11 ARG 9 2HH1 ARG 9 -3.216 -8.220 -1.143 58 HH12 ARG 9 1HH1 ARG 9 -2.492 -9.539 -2.002 59 HH21 ARG 9 2HH2 ARG 9 0.677 -8.088 -2.216 60 HH22 ARG 9 1HH2 ARG 9 -0.304 -9.463 -2.593 61 H ARG 10 H ARG 10 -1.558 -0.199 -0.165 62 HA ARG 10 HA ARG 10 -3.989 -0.034 1.370 63 HB2 ARG 10 2HB ARG 10 -1.824 1.908 0.716 64 HG2 ARG 10 2HG ARG 10 -3.225 1.278 3.310 65 HD2 ARG 10 2HD ARG 10 -0.874 3.058 2.667 66 HE ARG 10 HE ARG 10 -1.018 1.590 4.947 67 HH11 ARG 10 2HH1 ARG 10 -1.217 5.128 4.475 68 HH12 ARG 10 1HH1 ARG 10 -0.582 5.458 6.054 69 HH21 ARG 10 2HH2 ARG 10 -0.198 2.113 6.963 70 HH22 ARG 10 1HH2 ARG 10 -0.017 3.766 7.443 71 H ILE 11 H ILE 11 -3.072 0.805 -1.892 72 HA ILE 11 HA ILE 11 -5.693 1.882 -2.549 73 HB ILE 11 HB ILE 11 -3.064 2.421 -3.460 74 HG12 ILE 11 2HG1 ILE 11 -4.281 4.288 -4.751 75 HG21 ILE 11 1HG2 ILE 11 -4.714 1.723 -5.887 76 HG22 ILE 11 2HG2 ILE 11 -3.175 2.580 -5.884 77 HG23 ILE 11 3HG2 ILE 11 -3.250 0.897 -5.352 78 HD11 ILE 11 3HD1 ILE 11 -5.033 5.482 -2.725 79 HD12 ILE 11 1HD1 ILE 11 -4.825 3.988 -1.799 80 HD13 ILE 11 2HD1 ILE 11 -3.425 4.775 -2.536 81 H GLY 12 H GLY 12 -4.139 -1.156 -2.692 82 HA2 GLY 12 1HA GLY 12 -6.134 -2.445 -4.380 83 HA3 GLY 12 2HA GLY 12 -4.867 -3.240 -3.465 84 H ARG 13 H ARG 13 -5.900 -1.542 -1.009 85 HA ARG 13 HA ARG 13 -8.044 -3.349 -0.142 86 HB2 ARG 13 2HB ARG 13 -5.935 -2.800 1.246 87 HG2 ARG 13 2HG ARG 13 -8.346 -2.220 2.922 88 HD2 ARG 13 2HD ARG 13 -7.261 -3.836 4.460 89 HE ARG 13 HE ARG 13 -5.938 -1.328 3.870 90 HH11 ARG 13 2HH1 ARG 13 -6.065 -3.999 6.225 91 HH12 ARG 13 1HH1 ARG 13 -5.116 -3.139 7.392 92 HH21 ARG 13 2HH2 ARG 13 -4.703 -0.278 5.438 93 HH22 ARG 13 1HH2 ARG 13 -4.356 -1.055 6.949 94 H PHE 14 H PHE 14 -7.561 0.171 -0.503 95 HA PHE 14 HA PHE 14 -10.413 0.748 -0.157 96 HB2 PHE 14 2HB PHE 14 -7.950 2.466 -0.185 97 HD1 PHE 14 2HD PHE 14 -7.569 1.664 2.141 98 HD2 PHE 14 1HD PHE 14 -11.171 3.686 1.048 99 HE1 PHE 14 2HE PHE 14 -8.071 2.069 4.515 100 HE2 PHE 14 1HE PHE 14 -11.659 4.095 3.426 101 HZ PHE 14 HZ PHE 14 -10.111 3.284 5.158 102 H GLY 15 H GLY 15 -11.833 1.262 -1.706 103 HA2 GLY 15 1HA GLY 15 -11.077 0.998 -4.525 104 HA3 GLY 15 2HA GLY 15 -12.703 0.945 -3.877