NAME CRO IO_STRING CRO Z TYPE POLYMER AA UNK ATOM CA2 aroC X 0.26 ATOM N2 Nhis X -0.04 ATOM C1 aroC X 0.32 ATOM CA1 CH1 X 0.15 ATOM CB1 CH2 X 0.07 ATOM OG1 OH X -0.39 ATOM H06 Hpol X 0.21 ATOM 1H04 Hapo X 0.06 ATOM 2H04 Hapo X 0.06 ATOM N Ntrp X -0.24 ATOM H12 Hpol X 0.14 ATOM H02 Hapo X 0.06 ATOM N3 Npro X -0.14 ATOM CA3 CH2 X 0.15 ATOM C COO X 0.24 ATOM O OOC X -0.28 ATOM 2H03 Hapo X 0.08 ATOM 1H03 Hapo X 0.08 ATOM C2 CNH2 X 0.38 ATOM O2 ONH2 X -0.24 ATOM CB2 aroC X 0.00 ATOM CG2 aroC X -0.02 ATOM CD1 aroC X -0.05 ATOM CE1 aroC X -0.02 ATOM CZ aroC X 0.12 ATOM OH OH X -0.51 ATOM H11 Hpol X 0.29 ATOM CE2 aroC X -0.02 ATOM CD2 aroC X -0.05 ATOM H08 Haro X 0.06 ATOM H10 Haro X 0.07 ATOM H09 Haro X 0.07 ATOM H07 Haro X 0.06 ATOM H05 Haro X 0.07 LOWER_CONNECT N UPPER_CONNECT C BOND 1H04 CB1 BOND 2H04 CB1 BOND CB1 OG1 BOND CB1 CA1 BOND H06 OG1 BOND H12 N BOND N CA1 BOND H09 CE1 BOND CA1 H02 BOND CA1 C1 BOND H11 OH BOND H07 CD1 BOND CE1 CD1 BOND CE1 CZ BOND OH CZ BOND C1 N2 BOND C1 N3 BOND N2 CA2 BOND CD1 CG2 BOND CZ CE2 BOND 2H03 CA3 BOND N3 CA3 BOND N3 C2 BOND CG2 CB2 BOND CG2 CD2 BOND CA2 CB2 BOND CA2 C2 BOND CA3 1H03 BOND CA3 C BOND CE2 CD2 BOND CE2 H10 BOND CB2 H05 BOND C2 O2 BOND CD2 H08 BOND C O CHI 1 CA1 CB1 OG1 H06 PROTON_CHI 1 SAMPLES 3 60 -60 180 EXTRA 1 20 CHI 2 C1 CA1 N H12 PROTON_CHI 2 SAMPLES 3 60 -60 180 EXTRA 1 20 CHI 3 CE1 CZ OH H11 PROTON_CHI 3 SAMPLES 2 0 180 EXTRA 1 20 CHI 4 C1 CA1 CB1 OG1 CHI 5 N2 C1 CA1 CB1 CHI 6 C1 N3 CA3 C CHI 7 CA2 CB2 CG2 CD1 CHI 8 N3 CA3 C O NBR_ATOM CA2 NBR_RADIUS 7.939212 ICOOR_INTERNAL CA2 0.000000 0.000000 0.000000 CA2 N2 C1 ICOOR_INTERNAL N2 0.000000 179.999999 1.376408 CA2 N2 C1 ICOOR_INTERNAL C1 0.000001 76.673914 1.335215 N2 CA2 C1 ICOOR_INTERNAL CA1 -177.996936 54.225002 1.494289 C1 N2 CA2 ICOOR_INTERNAL CB1 17.716415 72.006786 1.534471 CA1 C1 N2 ICOOR_INTERNAL OG1 84.804795 64.738163 1.429196 CB1 CA1 C1 ICOOR_INTERNAL H06 -135.889318 80.800424 0.974218 OG1 CB1 CA1 ICOOR_INTERNAL 1H04 104.112975 69.535711 1.092291 CB1 CA1 OG1 ICOOR_INTERNAL 2H04 119.877613 65.806680 1.089128 CB1 CA1 1H04 ICOOR_INTERNAL N -118.692912 72.535381 1.467685 CA1 C1 CB1 ICOOR_INTERNAL H12 68.920577 64.141977 1.017153 N CA1 C1 ICOOR_INTERNAL H02 -127.428767 72.072571 1.091833 CA1 C1 N ICOOR_INTERNAL N3 179.157831 66.085701 1.384558 C1 N2 CA1 ICOOR_INTERNAL CA3 177.866132 50.890132 1.460856 N3 C1 N2 ICOOR_INTERNAL C 116.917331 66.215203 1.505855 CA3 N3 C1 ICOOR_INTERNAL O 119.650117 59.908025 1.212683 C CA3 N3 ICOOR_INTERNAL 2H03 -119.305686 69.222405 1.098362 CA3 N3 C ICOOR_INTERNAL 1H03 -117.564810 74.835586 1.094349 CA3 N3 2H03 ICOOR_INTERNAL C2 179.172147 72.181728 1.350333 N3 C1 CA3 ICOOR_INTERNAL O2 -179.410055 52.204875 1.212271 C2 N3 C1 ICOOR_INTERNAL CB2 -176.247893 54.309986 1.364515 CA2 N2 C1 ICOOR_INTERNAL CG2 2.189661 48.949423 1.469796 CB2 CA2 N2 ICOOR_INTERNAL CD1 -10.193727 56.298291 1.382389 CG2 CB2 CA2 ICOOR_INTERNAL CE1 176.568324 60.544975 1.389280 CD1 CG2 CB2 ICOOR_INTERNAL CZ -0.709449 59.701675 1.381376 CE1 CD1 CG2 ICOOR_INTERNAL OH -179.750523 59.056575 1.366199 CZ CE1 CD1 ICOOR_INTERNAL H11 -15.190015 73.154312 0.972677 OH CZ CE1 ICOOR_INTERNAL CE2 -178.085724 58.425854 1.390036 CZ CE1 OH ICOOR_INTERNAL CD2 -0.445900 63.274424 1.385965 CE2 CZ CE1 ICOOR_INTERNAL H08 175.784995 61.076440 1.091284 CD2 CE2 CZ ICOOR_INTERNAL H10 -176.571816 60.043619 1.084712 CE2 CZ CD2 ICOOR_INTERNAL H09 -179.460153 59.462069 1.088531 CE1 CD1 CZ ICOOR_INTERNAL H07 -179.128860 58.997023 1.089679 CD1 CG2 CE1 ICOOR_INTERNAL H05 169.452559 68.373339 1.087290 CB2 CA2 CG2