USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 467 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 116 LYS NZ :NH3+ 151:sc= 0.94 (180deg=-0.995) USER MOD Set 1.2: A 120 GLN : amide:sc= 0.956 K(o=1.9,f=-8.7!) USER MOD Set 2.1: A 67 CYS SG : rot -140:sc= 1.9 USER MOD Set 2.2: A 76 CYS SG : rot -158:sc= -1.37 USER MOD Set 2.3: A 112 CYS SG : rot -74:sc= 1.79 USER MOD Set 2.4: A 115 HIS : no HE2:sc= -1.52 X(o=0.8,f=1.2!) USER MOD Single : A 65 GLN : amide:sc= -0.0811 X(o=-0.081,f=-0.5) USER MOD Single : A 68 CYS SG : rot -81:sc= 0.601 USER MOD Single : A 82 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 86 SER OG : rot 180:sc= 0 USER MOD Single : A 87 LYS NZ :NH3+ 139:sc= -0.359 (180deg=-1.02) USER MOD Single : A 90 GLN : amide:sc= -2.82 K(o=-2.8,f=-0.11) USER MOD Single : A 91 LYS NZ :NH3+ -147:sc= -0.381 (180deg=-1.38!) USER MOD Single : A 92 SER OG : rot 180:sc= 0 USER MOD Single : A 94 SER OG : rot 76:sc= 0.509 USER MOD Single : A 95 GLN : amide:sc= -0.0356 K(o=-0.036,f=-1.1) USER MOD Single : A 96 LYS NZ :NH3+ -176:sc= -1.33 (180deg=-1.53) USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.175) USER MOD Single : A 104 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00204) USER MOD Single : A 105 SER OG : rot -136:sc= 0.644 USER MOD Single : A 108 HIS : no HD1:sc= -0.562 K(o=-0.56,f=-2) USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 114 TYR OH : rot 180:sc= 0 USER MOD Single : A 117 ASN : amide:sc= -1.23! K(o=-1.2!,f=-0.053) USER MOD Single : A 121 SER OG : rot -102:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 45 N GLN A 65 -11.047 -5.172 8.065 1.00 0.00 N ATOM 46 CA GLN A 65 -11.099 -5.604 6.672 1.00 0.00 C ATOM 47 C GLN A 65 -9.762 -6.171 6.219 1.00 0.00 C ATOM 48 O GLN A 65 -8.806 -6.237 6.993 1.00 0.00 O ATOM 49 CB GLN A 65 -11.500 -4.433 5.765 1.00 0.00 C ATOM 50 CG GLN A 65 -12.424 -3.427 6.436 1.00 0.00 C ATOM 51 CD GLN A 65 -11.672 -2.232 6.996 1.00 0.00 C ATOM 52 OE1 GLN A 65 -10.793 -1.676 6.338 1.00 0.00 O ATOM 53 NE2 GLN A 65 -11.999 -1.848 8.223 1.00 0.00 N ATOM 0 HA GLN A 65 -11.849 -6.392 6.597 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -10.599 -3.919 5.431 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -11.991 -4.826 4.875 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -13.165 -3.081 5.715 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -12.969 -3.920 7.241 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -12.735 -2.338 8.732 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -11.515 -1.062 8.658 1.00 0.00 H new ATOM 62 N LEU A 66 -9.703 -6.579 4.957 1.00 0.00 N ATOM 63 CA LEU A 66 -8.485 -7.143 4.393 1.00 0.00 C ATOM 64 C LEU A 66 -7.846 -6.179 3.399 1.00 0.00 C ATOM 65 O LEU A 66 -8.530 -5.384 2.755 1.00 0.00 O ATOM 66 CB LEU A 66 -8.786 -8.476 3.704 1.00 0.00 C ATOM 67 CG LEU A 66 -9.492 -9.514 4.579 1.00 0.00 C ATOM 68 CD1 LEU A 66 -9.643 -10.828 3.829 1.00 0.00 C ATOM 69 CD2 LEU A 66 -8.731 -9.723 5.879 1.00 0.00 C ATOM 0 H LEU A 66 -10.486 -6.529 4.305 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.783 -7.313 5.210 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -9.404 -8.283 2.827 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.849 -8.902 3.346 1.00 0.00 H new ATOM 0 HG LEU A 66 -10.487 -9.141 4.822 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -10.147 -11.555 4.466 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.232 -10.666 2.926 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -8.658 -11.206 3.556 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.248 -10.464 6.488 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -7.723 -10.074 5.658 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -8.676 -8.781 6.424 1.00 0.00 H new ATOM 81 N CYS A 67 -6.526 -6.261 3.288 1.00 0.00 N ATOM 82 CA CYS A 67 -5.764 -5.415 2.376 1.00 0.00 C ATOM 83 C CYS A 67 -6.344 -5.479 0.959 1.00 0.00 C ATOM 84 O CYS A 67 -6.819 -6.529 0.526 1.00 0.00 O ATOM 85 CB CYS A 67 -4.303 -5.874 2.379 1.00 0.00 C ATOM 86 SG CYS A 67 -3.195 -4.883 1.359 1.00 0.00 S ATOM 0 H CYS A 67 -5.955 -6.913 3.825 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.824 -4.379 2.710 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -3.936 -5.863 3.405 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.261 -6.908 2.037 1.00 0.00 H new ATOM 0 HG CYS A 67 -2.354 -5.663 0.748 1.00 0.00 H new ATOM 91 N CYS A 68 -6.306 -4.353 0.238 1.00 0.00 N ATOM 92 CA CYS A 68 -6.840 -4.301 -1.125 1.00 0.00 C ATOM 93 C CYS A 68 -5.726 -4.251 -2.173 1.00 0.00 C ATOM 94 O CYS A 68 -5.945 -3.826 -3.307 1.00 0.00 O ATOM 95 CB CYS A 68 -7.769 -3.096 -1.298 1.00 0.00 C ATOM 96 SG CYS A 68 -6.974 -1.500 -1.008 1.00 0.00 S ATOM 0 H CYS A 68 -5.914 -3.473 0.573 1.00 0.00 H new ATOM 0 HA CYS A 68 -7.408 -5.218 -1.280 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -8.176 -3.108 -2.309 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -8.611 -3.199 -0.614 1.00 0.00 H new ATOM 0 HG CYS A 68 -6.922 -1.267 0.270 1.00 0.00 H new ATOM 102 N LEU A 69 -4.535 -4.681 -1.783 1.00 0.00 N ATOM 103 CA LEU A 69 -3.392 -4.717 -2.685 1.00 0.00 C ATOM 104 C LEU A 69 -2.962 -6.160 -2.902 1.00 0.00 C ATOM 105 O LEU A 69 -3.223 -7.024 -2.065 1.00 0.00 O ATOM 106 CB LEU A 69 -2.224 -3.905 -2.125 1.00 0.00 C ATOM 107 CG LEU A 69 -2.523 -2.428 -1.879 1.00 0.00 C ATOM 108 CD1 LEU A 69 -1.305 -1.729 -1.294 1.00 0.00 C ATOM 109 CD2 LEU A 69 -2.959 -1.751 -3.170 1.00 0.00 C ATOM 0 H LEU A 69 -4.334 -5.013 -0.840 1.00 0.00 H new ATOM 0 HA LEU A 69 -3.687 -4.274 -3.636 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -1.905 -4.357 -1.186 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.385 -3.980 -2.816 1.00 0.00 H new ATOM 0 HG LEU A 69 -3.339 -2.356 -1.160 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -1.535 -0.677 -1.125 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -1.036 -2.198 -0.348 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -0.470 -1.810 -1.990 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.168 -0.699 -2.976 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.163 -1.833 -3.910 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.859 -2.236 -3.549 1.00 0.00 H new ATOM 121 N ARG A 70 -2.304 -6.418 -4.021 1.00 0.00 N ATOM 122 CA ARG A 70 -1.859 -7.766 -4.338 1.00 0.00 C ATOM 123 C ARG A 70 -0.350 -7.820 -4.525 1.00 0.00 C ATOM 124 O ARG A 70 0.224 -7.019 -5.262 1.00 0.00 O ATOM 125 CB ARG A 70 -2.551 -8.257 -5.608 1.00 0.00 C ATOM 126 CG ARG A 70 -4.025 -7.894 -5.676 1.00 0.00 C ATOM 127 CD ARG A 70 -4.654 -8.373 -6.973 1.00 0.00 C ATOM 128 NE ARG A 70 -4.504 -9.814 -7.148 1.00 0.00 N ATOM 129 CZ ARG A 70 -4.914 -10.472 -8.227 1.00 0.00 C ATOM 130 NH1 ARG A 70 -5.497 -9.818 -9.224 1.00 0.00 N ATOM 131 NH2 ARG A 70 -4.740 -11.783 -8.311 1.00 0.00 N ATOM 0 H ARG A 70 -2.067 -5.716 -4.722 1.00 0.00 H new ATOM 0 HA ARG A 70 -2.123 -8.413 -3.502 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -2.041 -7.837 -6.475 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -2.449 -9.340 -5.672 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.550 -8.337 -4.830 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -4.140 -6.813 -5.592 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -5.713 -8.114 -6.981 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -4.193 -7.855 -7.814 1.00 0.00 H new ATOM 0 HE ARG A 70 -4.059 -10.346 -6.400 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -5.631 -8.809 -9.163 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -5.811 -10.325 -10.052 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -4.291 -12.288 -7.547 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -5.055 -12.287 -9.140 1.00 0.00 H new ATOM 145 N GLU A 71 0.291 -8.765 -3.848 1.00 0.00 N ATOM 146 CA GLU A 71 1.732 -8.935 -3.962 1.00 0.00 C ATOM 147 C GLU A 71 2.041 -10.197 -4.758 1.00 0.00 C ATOM 148 O GLU A 71 2.087 -11.298 -4.209 1.00 0.00 O ATOM 149 CB GLU A 71 2.388 -8.997 -2.581 1.00 0.00 C ATOM 150 CG GLU A 71 3.900 -9.141 -2.638 1.00 0.00 C ATOM 151 CD GLU A 71 4.571 -8.794 -1.324 1.00 0.00 C ATOM 152 OE1 GLU A 71 4.065 -9.223 -0.266 1.00 0.00 O ATOM 153 OE2 GLU A 71 5.601 -8.088 -1.354 1.00 0.00 O ATOM 0 H GLU A 71 -0.164 -9.423 -3.216 1.00 0.00 H new ATOM 0 HA GLU A 71 2.143 -8.073 -4.488 1.00 0.00 H new ATOM 0 HB2 GLU A 71 2.137 -8.093 -2.027 1.00 0.00 H new ATOM 0 HB3 GLU A 71 1.971 -9.837 -2.026 1.00 0.00 H new ATOM 0 HG2 GLU A 71 4.153 -10.165 -2.911 1.00 0.00 H new ATOM 0 HG3 GLU A 71 4.293 -8.495 -3.423 1.00 0.00 H new ATOM 160 N ASP A 72 2.236 -10.022 -6.062 1.00 0.00 N ATOM 161 CA ASP A 72 2.520 -11.134 -6.959 1.00 0.00 C ATOM 162 C ASP A 72 1.299 -12.039 -7.082 1.00 0.00 C ATOM 163 O ASP A 72 1.388 -13.255 -6.905 1.00 0.00 O ATOM 164 CB ASP A 72 3.729 -11.935 -6.473 1.00 0.00 C ATOM 165 CG ASP A 72 4.729 -12.188 -7.586 1.00 0.00 C ATOM 166 OD1 ASP A 72 5.590 -11.314 -7.819 1.00 0.00 O ATOM 167 OD2 ASP A 72 4.647 -13.257 -8.226 1.00 0.00 O ATOM 0 H ASP A 72 2.202 -9.112 -6.522 1.00 0.00 H new ATOM 0 HA ASP A 72 2.757 -10.726 -7.942 1.00 0.00 H new ATOM 0 HB2 ASP A 72 4.218 -11.396 -5.662 1.00 0.00 H new ATOM 0 HB3 ASP A 72 3.392 -12.888 -6.065 1.00 0.00 H new ATOM 172 N GLY A 73 0.156 -11.430 -7.387 1.00 0.00 N ATOM 173 CA GLY A 73 -1.077 -12.180 -7.534 1.00 0.00 C ATOM 174 C GLY A 73 -1.634 -12.671 -6.209 1.00 0.00 C ATOM 175 O GLY A 73 -2.584 -13.453 -6.186 1.00 0.00 O ATOM 0 H GLY A 73 0.063 -10.425 -7.535 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -1.821 -11.553 -8.025 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -0.900 -13.035 -8.187 1.00 0.00 H new ATOM 179 N GLU A 74 -1.055 -12.209 -5.104 1.00 0.00 N ATOM 180 CA GLU A 74 -1.506 -12.629 -3.784 1.00 0.00 C ATOM 181 C GLU A 74 -2.217 -11.490 -3.061 1.00 0.00 C ATOM 182 O GLU A 74 -1.634 -10.433 -2.817 1.00 0.00 O ATOM 183 CB GLU A 74 -0.312 -13.137 -2.965 1.00 0.00 C ATOM 184 CG GLU A 74 -0.560 -14.461 -2.253 1.00 0.00 C ATOM 185 CD GLU A 74 -1.331 -15.456 -3.100 1.00 0.00 C ATOM 186 OE1 GLU A 74 -0.709 -16.139 -3.940 1.00 0.00 O ATOM 187 OE2 GLU A 74 -2.566 -15.537 -2.932 1.00 0.00 O ATOM 0 H GLU A 74 -0.278 -11.548 -5.097 1.00 0.00 H new ATOM 0 HA GLU A 74 -2.223 -13.441 -3.901 1.00 0.00 H new ATOM 0 HB2 GLU A 74 0.547 -13.249 -3.627 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -0.047 -12.383 -2.224 1.00 0.00 H new ATOM 0 HG2 GLU A 74 0.397 -14.899 -1.969 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -1.111 -14.274 -1.331 1.00 0.00 H new ATOM 194 N ARG A 75 -3.484 -11.719 -2.714 1.00 0.00 N ATOM 195 CA ARG A 75 -4.290 -10.707 -2.040 1.00 0.00 C ATOM 196 C ARG A 75 -3.915 -10.578 -0.563 1.00 0.00 C ATOM 197 O ARG A 75 -4.758 -10.740 0.315 1.00 0.00 O ATOM 198 CB ARG A 75 -5.773 -11.062 -2.166 1.00 0.00 C ATOM 199 CG ARG A 75 -6.225 -11.287 -3.600 1.00 0.00 C ATOM 200 CD ARG A 75 -6.897 -10.051 -4.175 1.00 0.00 C ATOM 201 NE ARG A 75 -8.145 -9.739 -3.482 1.00 0.00 N ATOM 202 CZ ARG A 75 -9.292 -10.369 -3.713 1.00 0.00 C ATOM 203 NH1 ARG A 75 -9.347 -11.343 -4.613 1.00 0.00 N ATOM 204 NH2 ARG A 75 -10.385 -10.029 -3.043 1.00 0.00 N ATOM 0 H ARG A 75 -3.972 -12.597 -2.890 1.00 0.00 H new ATOM 0 HA ARG A 75 -4.095 -9.748 -2.520 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -5.973 -11.962 -1.585 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -6.368 -10.261 -1.728 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -5.366 -11.554 -4.215 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -6.917 -12.128 -3.636 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -6.218 -9.201 -4.102 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -7.099 -10.207 -5.235 1.00 0.00 H new ATOM 0 HE ARG A 75 -8.135 -8.997 -2.782 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -8.508 -11.609 -5.129 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -10.228 -11.826 -4.789 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -10.346 -9.283 -2.349 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -11.264 -10.514 -3.222 1.00 0.00 H new ATOM 218 N CYS A 76 -2.656 -10.232 -0.318 1.00 0.00 N ATOM 219 CA CYS A 76 -2.124 -10.047 1.034 1.00 0.00 C ATOM 220 C CYS A 76 -2.712 -11.016 2.069 1.00 0.00 C ATOM 221 O CYS A 76 -2.131 -12.068 2.339 1.00 0.00 O ATOM 222 CB CYS A 76 -2.332 -8.597 1.483 1.00 0.00 C ATOM 223 SG CYS A 76 -0.814 -7.768 1.994 1.00 0.00 S ATOM 0 H CYS A 76 -1.969 -10.070 -1.054 1.00 0.00 H new ATOM 0 HA CYS A 76 -1.059 -10.275 0.981 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -2.784 -8.035 0.666 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -3.040 -8.581 2.311 1.00 0.00 H new ATOM 0 HG CYS A 76 -1.107 -6.762 2.764 1.00 0.00 H new ATOM 228 N GLY A 77 -3.860 -10.664 2.647 1.00 0.00 N ATOM 229 CA GLY A 77 -4.462 -11.500 3.668 1.00 0.00 C ATOM 230 C GLY A 77 -4.458 -10.822 5.028 1.00 0.00 C ATOM 231 O GLY A 77 -5.335 -11.072 5.857 1.00 0.00 O ATOM 0 H GLY A 77 -4.381 -9.816 2.425 1.00 0.00 H new ATOM 0 HA2 GLY A 77 -5.487 -11.739 3.384 1.00 0.00 H new ATOM 0 HA3 GLY A 77 -3.920 -12.444 3.731 1.00 0.00 H new ATOM 235 N ARG A 78 -3.467 -9.961 5.258 1.00 0.00 N ATOM 236 CA ARG A 78 -3.360 -9.237 6.521 1.00 0.00 C ATOM 237 C ARG A 78 -4.434 -8.157 6.610 1.00 0.00 C ATOM 238 O ARG A 78 -4.680 -7.433 5.645 1.00 0.00 O ATOM 239 CB ARG A 78 -1.970 -8.609 6.668 1.00 0.00 C ATOM 240 CG ARG A 78 -1.806 -7.794 7.943 1.00 0.00 C ATOM 241 CD ARG A 78 -0.458 -7.091 7.994 1.00 0.00 C ATOM 242 NE ARG A 78 -0.445 -6.011 8.977 1.00 0.00 N ATOM 243 CZ ARG A 78 -0.325 -6.206 10.287 1.00 0.00 C ATOM 244 NH1 ARG A 78 -0.199 -7.435 10.769 1.00 0.00 N ATOM 245 NH2 ARG A 78 -0.331 -5.171 11.115 1.00 0.00 N ATOM 0 H ARG A 78 -2.729 -9.749 4.587 1.00 0.00 H new ATOM 0 HA ARG A 78 -3.508 -9.948 7.334 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -1.219 -9.399 6.652 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -1.777 -7.967 5.808 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -2.604 -7.055 8.007 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -1.908 -8.449 8.809 1.00 0.00 H new ATOM 0 HD2 ARG A 78 0.320 -7.814 8.239 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -0.221 -6.689 7.009 1.00 0.00 H new ATOM 0 HE ARG A 78 -0.533 -5.052 8.640 1.00 0.00 H new ATOM 0 HH11 ARG A 78 -0.194 -8.234 10.135 1.00 0.00 H new ATOM 0 HH12 ARG A 78 -0.107 -7.582 11.774 1.00 0.00 H new ATOM 0 HH21 ARG A 78 -0.428 -4.224 10.747 1.00 0.00 H new ATOM 0 HH22 ARG A 78 -0.239 -5.321 12.120 1.00 0.00 H new ATOM 259 N ALA A 79 -5.068 -8.053 7.772 1.00 0.00 N ATOM 260 CA ALA A 79 -6.127 -7.071 7.986 1.00 0.00 C ATOM 261 C ALA A 79 -5.698 -5.669 7.563 1.00 0.00 C ATOM 262 O ALA A 79 -4.507 -5.362 7.500 1.00 0.00 O ATOM 263 CB ALA A 79 -6.551 -7.069 9.447 1.00 0.00 C ATOM 0 H ALA A 79 -4.867 -8.638 8.583 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.973 -7.359 7.362 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -7.341 -6.333 9.596 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -6.920 -8.058 9.720 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -5.696 -6.815 10.074 1.00 0.00 H new ATOM 269 N ALA A 80 -6.684 -4.824 7.268 1.00 0.00 N ATOM 270 CA ALA A 80 -6.423 -3.446 6.870 1.00 0.00 C ATOM 271 C ALA A 80 -6.295 -2.559 8.103 1.00 0.00 C ATOM 272 O ALA A 80 -6.956 -2.796 9.115 1.00 0.00 O ATOM 273 CB ALA A 80 -7.531 -2.937 5.957 1.00 0.00 C ATOM 0 H ALA A 80 -7.673 -5.072 7.298 1.00 0.00 H new ATOM 0 HA ALA A 80 -5.483 -3.413 6.319 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -7.321 -1.907 5.669 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -7.582 -3.560 5.064 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.484 -2.979 6.484 1.00 0.00 H new ATOM 279 N GLY A 81 -5.451 -1.535 8.017 1.00 0.00 N ATOM 280 CA GLY A 81 -5.244 -0.653 9.154 1.00 0.00 C ATOM 281 C GLY A 81 -5.860 0.724 8.982 1.00 0.00 C ATOM 282 O GLY A 81 -7.041 0.852 8.654 1.00 0.00 O ATOM 0 H GLY A 81 -4.909 -1.300 7.185 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -5.664 -1.120 10.045 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -4.173 -0.543 9.326 1.00 0.00 H new ATOM 286 N ASN A 82 -5.050 1.756 9.211 1.00 0.00 N ATOM 287 CA ASN A 82 -5.509 3.141 9.109 1.00 0.00 C ATOM 288 C ASN A 82 -4.933 3.851 7.888 1.00 0.00 C ATOM 289 O ASN A 82 -4.992 5.077 7.798 1.00 0.00 O ATOM 290 CB ASN A 82 -5.110 3.917 10.367 1.00 0.00 C ATOM 291 CG ASN A 82 -6.123 3.786 11.484 1.00 0.00 C ATOM 292 OD1 ASN A 82 -7.120 4.507 11.516 1.00 0.00 O ATOM 293 ND2 ASN A 82 -5.866 2.874 12.413 1.00 0.00 N ATOM 0 H ASN A 82 -4.068 1.659 9.470 1.00 0.00 H new ATOM 0 HA ASN A 82 -6.594 3.112 9.005 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -4.142 3.559 10.717 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -4.988 4.970 10.115 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -6.508 2.748 13.195 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -5.026 2.299 12.345 1.00 0.00 H new ATOM 300 N ALA A 83 -4.384 3.093 6.950 1.00 0.00 N ATOM 301 CA ALA A 83 -3.798 3.687 5.755 1.00 0.00 C ATOM 302 C ALA A 83 -4.734 3.591 4.559 1.00 0.00 C ATOM 303 O ALA A 83 -5.595 2.713 4.495 1.00 0.00 O ATOM 304 CB ALA A 83 -2.469 3.023 5.435 1.00 0.00 C ATOM 0 H ALA A 83 -4.331 2.075 6.991 1.00 0.00 H new ATOM 0 HA ALA A 83 -3.632 4.744 5.961 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -2.042 3.476 4.540 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -1.784 3.158 6.272 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -2.626 1.958 5.263 1.00 0.00 H new ATOM 310 N SER A 84 -4.558 4.506 3.616 1.00 0.00 N ATOM 311 CA SER A 84 -5.368 4.528 2.407 1.00 0.00 C ATOM 312 C SER A 84 -4.480 4.360 1.182 1.00 0.00 C ATOM 313 O SER A 84 -3.302 4.022 1.299 1.00 0.00 O ATOM 314 CB SER A 84 -6.148 5.840 2.304 1.00 0.00 C ATOM 315 OG SER A 84 -5.310 6.897 1.866 1.00 0.00 O ATOM 0 H SER A 84 -3.858 5.246 3.666 1.00 0.00 H new ATOM 0 HA SER A 84 -6.078 3.703 2.454 1.00 0.00 H new ATOM 0 HB2 SER A 84 -6.980 5.719 1.610 1.00 0.00 H new ATOM 0 HB3 SER A 84 -6.577 6.089 3.275 1.00 0.00 H new ATOM 0 HG SER A 84 -5.831 7.725 1.806 1.00 0.00 H new ATOM 321 N PHE A 85 -5.049 4.599 0.011 1.00 0.00 N ATOM 322 CA PHE A 85 -4.309 4.485 -1.237 1.00 0.00 C ATOM 323 C PHE A 85 -4.377 5.799 -2.004 1.00 0.00 C ATOM 324 O PHE A 85 -5.396 6.488 -1.973 1.00 0.00 O ATOM 325 CB PHE A 85 -4.885 3.348 -2.075 1.00 0.00 C ATOM 326 CG PHE A 85 -4.117 3.041 -3.329 1.00 0.00 C ATOM 327 CD1 PHE A 85 -2.920 2.343 -3.279 1.00 0.00 C ATOM 328 CD2 PHE A 85 -4.621 3.413 -4.564 1.00 0.00 C ATOM 329 CE1 PHE A 85 -2.246 2.016 -4.441 1.00 0.00 C ATOM 330 CE2 PHE A 85 -3.945 3.100 -5.725 1.00 0.00 C ATOM 331 CZ PHE A 85 -2.762 2.398 -5.665 1.00 0.00 C ATOM 0 H PHE A 85 -6.025 4.874 -0.102 1.00 0.00 H new ATOM 0 HA PHE A 85 -3.264 4.265 -1.018 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -4.927 2.448 -1.462 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -5.911 3.598 -2.345 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -2.510 2.052 -2.323 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -5.554 3.954 -4.619 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -1.319 1.464 -4.392 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -4.344 3.406 -6.681 1.00 0.00 H new ATOM 0 HZ PHE A 85 -2.237 2.146 -6.575 1.00 0.00 H new ATOM 341 N SER A 86 -3.292 6.146 -2.682 1.00 0.00 N ATOM 342 CA SER A 86 -3.243 7.392 -3.439 1.00 0.00 C ATOM 343 C SER A 86 -2.388 7.246 -4.692 1.00 0.00 C ATOM 344 O SER A 86 -1.950 6.150 -5.036 1.00 0.00 O ATOM 345 CB SER A 86 -2.678 8.512 -2.566 1.00 0.00 C ATOM 346 OG SER A 86 -1.306 8.289 -2.281 1.00 0.00 O ATOM 0 H SER A 86 -2.439 5.588 -2.725 1.00 0.00 H new ATOM 0 HA SER A 86 -4.260 7.638 -3.743 1.00 0.00 H new ATOM 0 HB2 SER A 86 -2.797 9.469 -3.073 1.00 0.00 H new ATOM 0 HB3 SER A 86 -3.242 8.572 -1.635 1.00 0.00 H new ATOM 0 HG SER A 86 -0.965 9.019 -1.723 1.00 0.00 H new ATOM 352 N LYS A 87 -2.192 8.362 -5.387 1.00 0.00 N ATOM 353 CA LYS A 87 -1.376 8.387 -6.595 1.00 0.00 C ATOM 354 C LYS A 87 0.113 8.387 -6.243 1.00 0.00 C ATOM 355 O LYS A 87 0.921 7.738 -6.906 1.00 0.00 O ATOM 356 CB LYS A 87 -1.727 9.612 -7.441 1.00 0.00 C ATOM 357 CG LYS A 87 -3.224 9.818 -7.631 1.00 0.00 C ATOM 358 CD LYS A 87 -3.763 9.054 -8.834 1.00 0.00 C ATOM 359 CE LYS A 87 -4.012 7.586 -8.518 1.00 0.00 C ATOM 360 NZ LYS A 87 -4.868 7.409 -7.311 1.00 0.00 N ATOM 0 H LYS A 87 -2.590 9.266 -5.132 1.00 0.00 H new ATOM 0 HA LYS A 87 -1.587 7.488 -7.175 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -1.304 10.500 -6.971 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -1.256 9.514 -8.419 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -3.750 9.495 -6.733 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -3.430 10.881 -7.756 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -4.693 9.515 -9.168 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -3.054 9.131 -9.659 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -4.489 7.108 -9.373 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -3.058 7.082 -8.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -5.550 6.642 -7.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -4.271 7.168 -6.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -5.381 8.293 -7.117 1.00 0.00 H new ATOM 374 N ARG A 88 0.466 9.138 -5.200 1.00 0.00 N ATOM 375 CA ARG A 88 1.852 9.225 -4.737 1.00 0.00 C ATOM 376 C ARG A 88 2.406 7.834 -4.466 1.00 0.00 C ATOM 377 O ARG A 88 3.576 7.556 -4.727 1.00 0.00 O ATOM 378 CB ARG A 88 1.916 10.091 -3.470 1.00 0.00 C ATOM 379 CG ARG A 88 3.222 9.988 -2.691 1.00 0.00 C ATOM 380 CD ARG A 88 3.050 9.189 -1.405 1.00 0.00 C ATOM 381 NE ARG A 88 1.837 9.565 -0.675 1.00 0.00 N ATOM 382 CZ ARG A 88 1.777 10.542 0.229 1.00 0.00 C ATOM 383 NH1 ARG A 88 2.852 11.267 0.513 1.00 0.00 N ATOM 384 NH2 ARG A 88 0.631 10.801 0.847 1.00 0.00 N ATOM 0 H ARG A 88 -0.192 9.698 -4.657 1.00 0.00 H new ATOM 0 HA ARG A 88 2.463 9.688 -5.512 1.00 0.00 H new ATOM 0 HB2 ARG A 88 1.758 11.132 -3.750 1.00 0.00 H new ATOM 0 HB3 ARG A 88 1.094 9.809 -2.812 1.00 0.00 H new ATOM 0 HG2 ARG A 88 3.981 9.515 -3.314 1.00 0.00 H new ATOM 0 HG3 ARG A 88 3.583 10.988 -2.452 1.00 0.00 H new ATOM 0 HD2 ARG A 88 3.014 8.126 -1.643 1.00 0.00 H new ATOM 0 HD3 ARG A 88 3.919 9.343 -0.765 1.00 0.00 H new ATOM 0 HE ARG A 88 0.982 9.045 -0.872 1.00 0.00 H new ATOM 0 HH11 ARG A 88 3.734 11.078 0.038 1.00 0.00 H new ATOM 0 HH12 ARG A 88 2.796 12.013 1.207 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -0.201 10.253 0.629 1.00 0.00 H new ATOM 0 HH22 ARG A 88 0.583 11.548 1.539 1.00 0.00 H new ATOM 398 N ILE A 89 1.555 6.962 -3.942 1.00 0.00 N ATOM 399 CA ILE A 89 1.953 5.597 -3.653 1.00 0.00 C ATOM 400 C ILE A 89 2.103 4.812 -4.952 1.00 0.00 C ATOM 401 O ILE A 89 2.972 3.952 -5.069 1.00 0.00 O ATOM 402 CB ILE A 89 0.943 4.904 -2.715 1.00 0.00 C ATOM 403 CG1 ILE A 89 0.923 5.619 -1.362 1.00 0.00 C ATOM 404 CG2 ILE A 89 1.285 3.430 -2.533 1.00 0.00 C ATOM 405 CD1 ILE A 89 0.013 4.970 -0.343 1.00 0.00 C ATOM 0 H ILE A 89 0.586 7.179 -3.710 1.00 0.00 H new ATOM 0 HA ILE A 89 2.915 5.624 -3.140 1.00 0.00 H new ATOM 0 HB ILE A 89 -0.047 4.962 -3.167 1.00 0.00 H new ATOM 0 HG12 ILE A 89 1.937 5.650 -0.963 1.00 0.00 H new ATOM 0 HG13 ILE A 89 0.608 6.652 -1.512 1.00 0.00 H new ATOM 0 HG21 ILE A 89 0.557 2.967 -1.867 1.00 0.00 H new ATOM 0 HG22 ILE A 89 1.262 2.929 -3.501 1.00 0.00 H new ATOM 0 HG23 ILE A 89 2.281 3.338 -2.101 1.00 0.00 H new ATOM 0 HD11 ILE A 89 0.052 5.533 0.590 1.00 0.00 H new ATOM 0 HD12 ILE A 89 -1.010 4.963 -0.720 1.00 0.00 H new ATOM 0 HD13 ILE A 89 0.340 3.946 -0.163 1.00 0.00 H new ATOM 417 N GLN A 90 1.257 5.121 -5.932 1.00 0.00 N ATOM 418 CA GLN A 90 1.329 4.457 -7.228 1.00 0.00 C ATOM 419 C GLN A 90 2.606 4.873 -7.938 1.00 0.00 C ATOM 420 O GLN A 90 3.246 4.079 -8.627 1.00 0.00 O ATOM 421 CB GLN A 90 0.114 4.806 -8.092 1.00 0.00 C ATOM 422 CG GLN A 90 0.167 4.171 -9.477 1.00 0.00 C ATOM 423 CD GLN A 90 0.545 5.130 -10.604 1.00 0.00 C ATOM 424 OE1 GLN A 90 0.248 4.864 -11.767 1.00 0.00 O ATOM 425 NE2 GLN A 90 1.193 6.249 -10.284 1.00 0.00 N ATOM 0 H GLN A 90 0.520 5.821 -5.853 1.00 0.00 H new ATOM 0 HA GLN A 90 1.332 3.379 -7.067 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -0.793 4.480 -7.583 1.00 0.00 H new ATOM 0 HB3 GLN A 90 0.048 5.889 -8.197 1.00 0.00 H new ATOM 0 HG2 GLN A 90 0.886 3.352 -9.459 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -0.807 3.736 -9.700 1.00 0.00 H new ATOM 0 HE21 GLN A 90 1.426 6.443 -9.310 1.00 0.00 H new ATOM 0 HE22 GLN A 90 1.456 6.912 -11.013 1.00 0.00 H new ATOM 434 N LYS A 91 2.959 6.135 -7.754 1.00 0.00 N ATOM 435 CA LYS A 91 4.147 6.708 -8.340 1.00 0.00 C ATOM 436 C LYS A 91 5.390 6.079 -7.717 1.00 0.00 C ATOM 437 O LYS A 91 6.332 5.696 -8.416 1.00 0.00 O ATOM 438 CB LYS A 91 4.102 8.218 -8.110 1.00 0.00 C ATOM 439 CG LYS A 91 3.423 8.982 -9.238 1.00 0.00 C ATOM 440 CD LYS A 91 4.384 9.307 -10.372 1.00 0.00 C ATOM 441 CE LYS A 91 4.933 10.720 -10.249 1.00 0.00 C ATOM 442 NZ LYS A 91 3.847 11.733 -10.123 1.00 0.00 N ATOM 0 H LYS A 91 2.421 6.791 -7.188 1.00 0.00 H new ATOM 0 HA LYS A 91 4.189 6.509 -9.411 1.00 0.00 H new ATOM 0 HB2 LYS A 91 3.577 8.420 -7.177 1.00 0.00 H new ATOM 0 HB3 LYS A 91 5.119 8.590 -7.990 1.00 0.00 H new ATOM 0 HG2 LYS A 91 2.593 8.392 -9.626 1.00 0.00 H new ATOM 0 HG3 LYS A 91 3.001 9.907 -8.845 1.00 0.00 H new ATOM 0 HD2 LYS A 91 5.208 8.594 -10.368 1.00 0.00 H new ATOM 0 HD3 LYS A 91 3.872 9.196 -11.328 1.00 0.00 H new ATOM 0 HE2 LYS A 91 5.587 10.780 -9.379 1.00 0.00 H new ATOM 0 HE3 LYS A 91 5.543 10.949 -11.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 4.143 12.618 -10.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 2.985 11.377 -10.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 3.654 11.912 -9.117 1.00 0.00 H new ATOM 456 N SER A 92 5.371 5.958 -6.393 1.00 0.00 N ATOM 457 CA SER A 92 6.479 5.357 -5.667 1.00 0.00 C ATOM 458 C SER A 92 6.658 3.905 -6.103 1.00 0.00 C ATOM 459 O SER A 92 7.778 3.444 -6.311 1.00 0.00 O ATOM 460 CB SER A 92 6.230 5.431 -4.159 1.00 0.00 C ATOM 461 OG SER A 92 7.356 4.975 -3.430 1.00 0.00 O ATOM 0 H SER A 92 4.599 6.269 -5.803 1.00 0.00 H new ATOM 0 HA SER A 92 7.391 5.910 -5.894 1.00 0.00 H new ATOM 0 HB2 SER A 92 6.002 6.459 -3.876 1.00 0.00 H new ATOM 0 HB3 SER A 92 5.359 4.829 -3.902 1.00 0.00 H new ATOM 0 HG SER A 92 7.170 5.035 -2.470 1.00 0.00 H new ATOM 467 N ILE A 93 5.541 3.192 -6.243 1.00 0.00 N ATOM 468 CA ILE A 93 5.574 1.798 -6.675 1.00 0.00 C ATOM 469 C ILE A 93 6.175 1.696 -8.075 1.00 0.00 C ATOM 470 O ILE A 93 6.964 0.794 -8.358 1.00 0.00 O ATOM 471 CB ILE A 93 4.156 1.169 -6.668 1.00 0.00 C ATOM 472 CG1 ILE A 93 3.630 1.050 -5.237 1.00 0.00 C ATOM 473 CG2 ILE A 93 4.158 -0.204 -7.335 1.00 0.00 C ATOM 474 CD1 ILE A 93 2.161 0.692 -5.162 1.00 0.00 C ATOM 0 H ILE A 93 4.605 3.557 -6.064 1.00 0.00 H new ATOM 0 HA ILE A 93 6.195 1.246 -5.970 1.00 0.00 H new ATOM 0 HB ILE A 93 3.499 1.827 -7.237 1.00 0.00 H new ATOM 0 HG12 ILE A 93 4.208 0.293 -4.708 1.00 0.00 H new ATOM 0 HG13 ILE A 93 3.793 1.995 -4.719 1.00 0.00 H new ATOM 0 HG21 ILE A 93 3.151 -0.620 -7.315 1.00 0.00 H new ATOM 0 HG22 ILE A 93 4.489 -0.106 -8.369 1.00 0.00 H new ATOM 0 HG23 ILE A 93 4.835 -0.868 -6.798 1.00 0.00 H new ATOM 0 HD11 ILE A 93 1.856 0.624 -4.118 1.00 0.00 H new ATOM 0 HD12 ILE A 93 1.573 1.461 -5.663 1.00 0.00 H new ATOM 0 HD13 ILE A 93 1.995 -0.268 -5.651 1.00 0.00 H new ATOM 486 N SER A 94 5.792 2.626 -8.946 1.00 0.00 N ATOM 487 CA SER A 94 6.292 2.641 -10.315 1.00 0.00 C ATOM 488 C SER A 94 7.812 2.771 -10.338 1.00 0.00 C ATOM 489 O SER A 94 8.486 2.120 -11.136 1.00 0.00 O ATOM 490 CB SER A 94 5.654 3.786 -11.105 1.00 0.00 C ATOM 491 OG SER A 94 4.281 3.532 -11.346 1.00 0.00 O ATOM 0 H SER A 94 5.138 3.377 -8.727 1.00 0.00 H new ATOM 0 HA SER A 94 6.020 1.695 -10.784 1.00 0.00 H new ATOM 0 HB2 SER A 94 5.764 4.719 -10.553 1.00 0.00 H new ATOM 0 HB3 SER A 94 6.176 3.914 -12.053 1.00 0.00 H new ATOM 0 HG SER A 94 3.771 3.685 -10.523 1.00 0.00 H new ATOM 497 N GLN A 95 8.345 3.621 -9.465 1.00 0.00 N ATOM 498 CA GLN A 95 9.789 3.815 -9.384 1.00 0.00 C ATOM 499 C GLN A 95 10.466 2.526 -8.927 1.00 0.00 C ATOM 500 O GLN A 95 11.582 2.215 -9.342 1.00 0.00 O ATOM 501 CB GLN A 95 10.121 4.957 -8.421 1.00 0.00 C ATOM 502 CG GLN A 95 11.319 5.796 -8.844 1.00 0.00 C ATOM 503 CD GLN A 95 11.028 6.673 -10.049 1.00 0.00 C ATOM 504 OE1 GLN A 95 9.874 6.994 -10.334 1.00 0.00 O ATOM 505 NE2 GLN A 95 12.078 7.080 -10.753 1.00 0.00 N ATOM 0 H GLN A 95 7.803 4.183 -8.808 1.00 0.00 H new ATOM 0 HA GLN A 95 10.162 4.077 -10.374 1.00 0.00 H new ATOM 0 HB2 GLN A 95 9.250 5.606 -8.330 1.00 0.00 H new ATOM 0 HB3 GLN A 95 10.313 4.540 -7.432 1.00 0.00 H new ATOM 0 HG2 GLN A 95 11.629 6.425 -8.009 1.00 0.00 H new ATOM 0 HG3 GLN A 95 12.156 5.136 -9.074 1.00 0.00 H new ATOM 0 HE21 GLN A 95 13.017 6.790 -10.481 1.00 0.00 H new ATOM 0 HE22 GLN A 95 11.945 7.683 -11.565 1.00 0.00 H new ATOM 514 N LYS A 96 9.778 1.779 -8.064 1.00 0.00 N ATOM 515 CA LYS A 96 10.299 0.510 -7.563 1.00 0.00 C ATOM 516 C LYS A 96 10.193 -0.559 -8.642 1.00 0.00 C ATOM 517 O LYS A 96 11.024 -1.465 -8.721 1.00 0.00 O ATOM 518 CB LYS A 96 9.515 0.045 -6.329 1.00 0.00 C ATOM 519 CG LYS A 96 9.452 1.057 -5.200 1.00 0.00 C ATOM 520 CD LYS A 96 8.329 0.724 -4.225 1.00 0.00 C ATOM 521 CE LYS A 96 8.792 -0.181 -3.089 1.00 0.00 C ATOM 522 NZ LYS A 96 9.828 -1.158 -3.526 1.00 0.00 N ATOM 0 H LYS A 96 8.860 2.031 -7.698 1.00 0.00 H new ATOM 0 HA LYS A 96 11.343 0.662 -7.288 1.00 0.00 H new ATOM 0 HB2 LYS A 96 8.498 -0.203 -6.634 1.00 0.00 H new ATOM 0 HB3 LYS A 96 9.968 -0.872 -5.952 1.00 0.00 H new ATOM 0 HG2 LYS A 96 10.404 1.075 -4.670 1.00 0.00 H new ATOM 0 HG3 LYS A 96 9.297 2.055 -5.610 1.00 0.00 H new ATOM 0 HD2 LYS A 96 7.928 1.648 -3.809 1.00 0.00 H new ATOM 0 HD3 LYS A 96 7.516 0.238 -4.764 1.00 0.00 H new ATOM 0 HE2 LYS A 96 9.192 0.431 -2.281 1.00 0.00 H new ATOM 0 HE3 LYS A 96 7.935 -0.721 -2.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 10.061 -1.794 -2.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 9.464 -1.716 -4.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 10.684 -0.647 -3.823 1.00 0.00 H new ATOM 536 N LYS A 97 9.163 -0.440 -9.479 1.00 0.00 N ATOM 537 CA LYS A 97 8.921 -1.409 -10.539 1.00 0.00 C ATOM 538 C LYS A 97 8.673 -2.782 -9.928 1.00 0.00 C ATOM 539 O LYS A 97 9.502 -3.686 -10.036 1.00 0.00 O ATOM 540 CB LYS A 97 10.101 -1.457 -11.513 1.00 0.00 C ATOM 541 CG LYS A 97 10.054 -0.376 -12.584 1.00 0.00 C ATOM 542 CD LYS A 97 9.245 -0.819 -13.794 1.00 0.00 C ATOM 543 CE LYS A 97 9.185 0.269 -14.857 1.00 0.00 C ATOM 544 NZ LYS A 97 8.354 -0.140 -16.024 1.00 0.00 N ATOM 0 H LYS A 97 8.484 0.320 -9.441 1.00 0.00 H new ATOM 0 HA LYS A 97 8.038 -1.104 -11.101 1.00 0.00 H new ATOM 0 HB2 LYS A 97 11.029 -1.359 -10.950 1.00 0.00 H new ATOM 0 HB3 LYS A 97 10.123 -2.434 -11.996 1.00 0.00 H new ATOM 0 HG2 LYS A 97 9.618 0.531 -12.167 1.00 0.00 H new ATOM 0 HG3 LYS A 97 11.069 -0.128 -12.895 1.00 0.00 H new ATOM 0 HD2 LYS A 97 9.688 -1.720 -14.219 1.00 0.00 H new ATOM 0 HD3 LYS A 97 8.234 -1.079 -13.481 1.00 0.00 H new ATOM 0 HE2 LYS A 97 8.775 1.180 -14.421 1.00 0.00 H new ATOM 0 HE3 LYS A 97 10.195 0.503 -15.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 8.338 0.628 -16.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 8.759 -0.995 -16.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 7.384 -0.339 -15.707 1.00 0.00 H new ATOM 558 N VAL A 98 7.525 -2.919 -9.270 1.00 0.00 N ATOM 559 CA VAL A 98 7.154 -4.168 -8.617 1.00 0.00 C ATOM 560 C VAL A 98 5.706 -4.538 -8.917 1.00 0.00 C ATOM 561 O VAL A 98 4.986 -3.785 -9.574 1.00 0.00 O ATOM 562 CB VAL A 98 7.340 -4.063 -7.092 1.00 0.00 C ATOM 563 CG1 VAL A 98 8.795 -3.791 -6.749 1.00 0.00 C ATOM 564 CG2 VAL A 98 6.439 -2.978 -6.520 1.00 0.00 C ATOM 0 H VAL A 98 6.833 -2.175 -9.176 1.00 0.00 H new ATOM 0 HA VAL A 98 7.809 -4.946 -9.011 1.00 0.00 H new ATOM 0 HB VAL A 98 7.057 -5.015 -6.643 1.00 0.00 H new ATOM 0 HG11 VAL A 98 8.907 -3.720 -5.667 1.00 0.00 H new ATOM 0 HG12 VAL A 98 9.416 -4.604 -7.125 1.00 0.00 H new ATOM 0 HG13 VAL A 98 9.108 -2.853 -7.208 1.00 0.00 H new ATOM 0 HG21 VAL A 98 6.583 -2.917 -5.441 1.00 0.00 H new ATOM 0 HG22 VAL A 98 6.690 -2.020 -6.974 1.00 0.00 H new ATOM 0 HG23 VAL A 98 5.398 -3.219 -6.734 1.00 0.00 H new ATOM 574 N LYS A 99 5.281 -5.702 -8.432 1.00 0.00 N ATOM 575 CA LYS A 99 3.915 -6.165 -8.655 1.00 0.00 C ATOM 576 C LYS A 99 3.006 -5.786 -7.491 1.00 0.00 C ATOM 577 O LYS A 99 2.650 -6.629 -6.668 1.00 0.00 O ATOM 578 CB LYS A 99 3.882 -7.680 -8.862 1.00 0.00 C ATOM 579 CG LYS A 99 4.642 -8.147 -10.092 1.00 0.00 C ATOM 580 CD LYS A 99 3.849 -9.183 -10.871 1.00 0.00 C ATOM 581 CE LYS A 99 4.741 -9.976 -11.813 1.00 0.00 C ATOM 582 NZ LYS A 99 5.617 -9.089 -12.627 1.00 0.00 N ATOM 0 H LYS A 99 5.860 -6.339 -7.885 1.00 0.00 H new ATOM 0 HA LYS A 99 3.548 -5.675 -9.556 1.00 0.00 H new ATOM 0 HB2 LYS A 99 4.300 -8.167 -7.981 1.00 0.00 H new ATOM 0 HB3 LYS A 99 2.844 -8.004 -8.943 1.00 0.00 H new ATOM 0 HG2 LYS A 99 4.858 -7.293 -10.734 1.00 0.00 H new ATOM 0 HG3 LYS A 99 5.600 -8.570 -9.791 1.00 0.00 H new ATOM 0 HD2 LYS A 99 3.356 -9.863 -10.176 1.00 0.00 H new ATOM 0 HD3 LYS A 99 3.064 -8.687 -11.443 1.00 0.00 H new ATOM 0 HE2 LYS A 99 5.358 -10.664 -11.235 1.00 0.00 H new ATOM 0 HE3 LYS A 99 4.122 -10.582 -12.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 6.044 -9.638 -13.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 5.051 -8.312 -13.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 6.369 -8.697 -12.025 1.00 0.00 H new ATOM 596 N ILE A 100 2.640 -4.515 -7.427 1.00 0.00 N ATOM 597 CA ILE A 100 1.763 -4.024 -6.376 1.00 0.00 C ATOM 598 C ILE A 100 0.843 -2.938 -6.914 1.00 0.00 C ATOM 599 O ILE A 100 1.243 -1.784 -7.055 1.00 0.00 O ATOM 600 CB ILE A 100 2.556 -3.467 -5.177 1.00 0.00 C ATOM 601 CG1 ILE A 100 3.492 -4.538 -4.614 1.00 0.00 C ATOM 602 CG2 ILE A 100 1.606 -2.969 -4.097 1.00 0.00 C ATOM 603 CD1 ILE A 100 4.371 -4.039 -3.488 1.00 0.00 C ATOM 0 H ILE A 100 2.938 -3.803 -8.093 1.00 0.00 H new ATOM 0 HA ILE A 100 1.172 -4.873 -6.032 1.00 0.00 H new ATOM 0 HB ILE A 100 3.159 -2.626 -5.520 1.00 0.00 H new ATOM 0 HG12 ILE A 100 2.897 -5.377 -4.255 1.00 0.00 H new ATOM 0 HG13 ILE A 100 4.124 -4.916 -5.418 1.00 0.00 H new ATOM 0 HG21 ILE A 100 2.182 -2.579 -3.258 1.00 0.00 H new ATOM 0 HG22 ILE A 100 0.976 -2.178 -4.503 1.00 0.00 H new ATOM 0 HG23 ILE A 100 0.979 -3.793 -3.756 1.00 0.00 H new ATOM 0 HD11 ILE A 100 5.008 -4.851 -3.137 1.00 0.00 H new ATOM 0 HD12 ILE A 100 4.992 -3.219 -3.848 1.00 0.00 H new ATOM 0 HD13 ILE A 100 3.746 -3.688 -2.667 1.00 0.00 H new ATOM 615 N GLU A 101 -0.385 -3.321 -7.231 1.00 0.00 N ATOM 616 CA GLU A 101 -1.364 -2.381 -7.749 1.00 0.00 C ATOM 617 C GLU A 101 -2.731 -2.658 -7.147 1.00 0.00 C ATOM 618 O GLU A 101 -2.963 -3.719 -6.569 1.00 0.00 O ATOM 619 CB GLU A 101 -1.436 -2.453 -9.274 1.00 0.00 C ATOM 620 CG GLU A 101 -1.974 -3.773 -9.803 1.00 0.00 C ATOM 621 CD GLU A 101 -0.980 -4.908 -9.663 1.00 0.00 C ATOM 622 OE1 GLU A 101 0.069 -4.865 -10.340 1.00 0.00 O ATOM 623 OE2 GLU A 101 -1.253 -5.843 -8.881 1.00 0.00 O ATOM 0 H GLU A 101 -0.726 -4.278 -7.138 1.00 0.00 H new ATOM 0 HA GLU A 101 -1.051 -1.375 -7.468 1.00 0.00 H new ATOM 0 HB2 GLU A 101 -2.068 -1.643 -9.637 1.00 0.00 H new ATOM 0 HB3 GLU A 101 -0.439 -2.288 -9.683 1.00 0.00 H new ATOM 0 HG2 GLU A 101 -2.889 -4.028 -9.268 1.00 0.00 H new ATOM 0 HG3 GLU A 101 -2.241 -3.657 -10.853 1.00 0.00 H new ATOM 630 N LEU A 102 -3.635 -1.705 -7.292 1.00 0.00 N ATOM 631 CA LEU A 102 -4.968 -1.854 -6.742 1.00 0.00 C ATOM 632 C LEU A 102 -5.823 -2.799 -7.577 1.00 0.00 C ATOM 633 O LEU A 102 -5.830 -2.734 -8.806 1.00 0.00 O ATOM 634 CB LEU A 102 -5.662 -0.499 -6.637 1.00 0.00 C ATOM 635 CG LEU A 102 -7.020 -0.569 -5.957 1.00 0.00 C ATOM 636 CD1 LEU A 102 -7.005 0.145 -4.621 1.00 0.00 C ATOM 637 CD2 LEU A 102 -8.110 -0.020 -6.857 1.00 0.00 C ATOM 0 H LEU A 102 -3.471 -0.826 -7.783 1.00 0.00 H new ATOM 0 HA LEU A 102 -4.856 -2.284 -5.746 1.00 0.00 H new ATOM 0 HB2 LEU A 102 -5.021 0.187 -6.083 1.00 0.00 H new ATOM 0 HB3 LEU A 102 -5.785 -0.083 -7.637 1.00 0.00 H new ATOM 0 HG LEU A 102 -7.240 -1.620 -5.767 1.00 0.00 H new ATOM 0 HD11 LEU A 102 -7.991 0.077 -4.161 1.00 0.00 H new ATOM 0 HD12 LEU A 102 -6.267 -0.320 -3.968 1.00 0.00 H new ATOM 0 HD13 LEU A 102 -6.747 1.193 -4.772 1.00 0.00 H new ATOM 0 HD21 LEU A 102 -9.070 -0.083 -6.345 1.00 0.00 H new ATOM 0 HD22 LEU A 102 -7.894 1.021 -7.097 1.00 0.00 H new ATOM 0 HD23 LEU A 102 -8.151 -0.603 -7.777 1.00 0.00 H new ATOM 649 N ASP A 103 -6.541 -3.680 -6.892 1.00 0.00 N ATOM 650 CA ASP A 103 -7.430 -4.623 -7.552 1.00 0.00 C ATOM 651 C ASP A 103 -8.787 -3.965 -7.762 1.00 0.00 C ATOM 652 O ASP A 103 -9.417 -3.513 -6.806 1.00 0.00 O ATOM 653 CB ASP A 103 -7.596 -5.879 -6.705 1.00 0.00 C ATOM 654 CG ASP A 103 -8.160 -7.050 -7.492 1.00 0.00 C ATOM 655 OD1 ASP A 103 -8.353 -6.904 -8.718 1.00 0.00 O ATOM 656 OD2 ASP A 103 -8.406 -8.115 -6.885 1.00 0.00 O ATOM 0 H ASP A 103 -6.524 -3.760 -5.875 1.00 0.00 H new ATOM 0 HA ASP A 103 -7.001 -4.906 -8.513 1.00 0.00 H new ATOM 0 HB2 ASP A 103 -6.629 -6.160 -6.287 1.00 0.00 H new ATOM 0 HB3 ASP A 103 -8.255 -5.661 -5.865 1.00 0.00 H new ATOM 661 N LYS A 104 -9.235 -3.914 -9.008 1.00 0.00 N ATOM 662 CA LYS A 104 -10.517 -3.293 -9.330 1.00 0.00 C ATOM 663 C LYS A 104 -11.699 -4.081 -8.755 1.00 0.00 C ATOM 664 O LYS A 104 -12.839 -3.624 -8.814 1.00 0.00 O ATOM 665 CB LYS A 104 -10.662 -3.162 -10.847 1.00 0.00 C ATOM 666 CG LYS A 104 -9.515 -2.410 -11.505 1.00 0.00 C ATOM 667 CD LYS A 104 -9.855 -0.945 -11.730 1.00 0.00 C ATOM 668 CE LYS A 104 -10.006 -0.630 -13.210 1.00 0.00 C ATOM 669 NZ LYS A 104 -11.171 -1.334 -13.815 1.00 0.00 N ATOM 0 H LYS A 104 -8.734 -4.293 -9.812 1.00 0.00 H new ATOM 0 HA LYS A 104 -10.531 -2.304 -8.871 1.00 0.00 H new ATOM 0 HB2 LYS A 104 -10.731 -4.158 -11.284 1.00 0.00 H new ATOM 0 HB3 LYS A 104 -11.598 -2.650 -11.071 1.00 0.00 H new ATOM 0 HG2 LYS A 104 -8.625 -2.485 -10.880 1.00 0.00 H new ATOM 0 HG3 LYS A 104 -9.274 -2.878 -12.460 1.00 0.00 H new ATOM 0 HD2 LYS A 104 -10.780 -0.701 -11.208 1.00 0.00 H new ATOM 0 HD3 LYS A 104 -9.073 -0.319 -11.301 1.00 0.00 H new ATOM 0 HE2 LYS A 104 -10.124 0.446 -13.341 1.00 0.00 H new ATOM 0 HE3 LYS A 104 -9.096 -0.917 -13.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 -11.247 -1.078 -14.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 -11.039 -2.362 -13.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 -12.041 -1.054 -13.319 1.00 0.00 H new ATOM 683 N SER A 105 -11.428 -5.263 -8.201 1.00 0.00 N ATOM 684 CA SER A 105 -12.479 -6.096 -7.623 1.00 0.00 C ATOM 685 C SER A 105 -13.002 -5.513 -6.309 1.00 0.00 C ATOM 686 O SER A 105 -14.148 -5.755 -5.928 1.00 0.00 O ATOM 687 CB SER A 105 -11.952 -7.513 -7.381 1.00 0.00 C ATOM 688 OG SER A 105 -10.881 -7.507 -6.452 1.00 0.00 O ATOM 0 H SER A 105 -10.492 -5.663 -8.141 1.00 0.00 H new ATOM 0 HA SER A 105 -13.305 -6.126 -8.334 1.00 0.00 H new ATOM 0 HB2 SER A 105 -12.758 -8.145 -7.008 1.00 0.00 H new ATOM 0 HB3 SER A 105 -11.617 -7.946 -8.324 1.00 0.00 H new ATOM 0 HG SER A 105 -10.165 -8.094 -6.774 1.00 0.00 H new ATOM 694 N ALA A 106 -12.161 -4.744 -5.625 1.00 0.00 N ATOM 695 CA ALA A 106 -12.534 -4.144 -4.346 1.00 0.00 C ATOM 696 C ALA A 106 -13.380 -2.884 -4.527 1.00 0.00 C ATOM 697 O ALA A 106 -13.929 -2.639 -5.601 1.00 0.00 O ATOM 698 CB ALA A 106 -11.285 -3.828 -3.536 1.00 0.00 C ATOM 0 H ALA A 106 -11.215 -4.521 -5.934 1.00 0.00 H new ATOM 0 HA ALA A 106 -13.144 -4.869 -3.807 1.00 0.00 H new ATOM 0 HB1 ALA A 106 -11.572 -3.381 -2.584 1.00 0.00 H new ATOM 0 HB2 ALA A 106 -10.728 -4.747 -3.352 1.00 0.00 H new ATOM 0 HB3 ALA A 106 -10.659 -3.129 -4.091 1.00 0.00 H new ATOM 704 N ARG A 107 -13.487 -2.096 -3.457 1.00 0.00 N ATOM 705 CA ARG A 107 -14.256 -0.854 -3.477 1.00 0.00 C ATOM 706 C ARG A 107 -13.614 0.199 -2.581 1.00 0.00 C ATOM 707 O ARG A 107 -13.204 1.263 -3.045 1.00 0.00 O ATOM 708 CB ARG A 107 -15.692 -1.091 -3.003 1.00 0.00 C ATOM 709 CG ARG A 107 -16.556 -1.863 -3.984 1.00 0.00 C ATOM 710 CD ARG A 107 -18.028 -1.506 -3.822 1.00 0.00 C ATOM 711 NE ARG A 107 -18.397 -1.287 -2.421 1.00 0.00 N ATOM 712 CZ ARG A 107 -18.449 -0.088 -1.832 1.00 0.00 C ATOM 713 NH1 ARG A 107 -18.114 1.014 -2.496 1.00 0.00 N ATOM 714 NH2 ARG A 107 -18.828 0.006 -0.564 1.00 0.00 N ATOM 0 H ARG A 107 -13.047 -2.299 -2.560 1.00 0.00 H new ATOM 0 HA ARG A 107 -14.267 -0.499 -4.507 1.00 0.00 H new ATOM 0 HB2 ARG A 107 -15.665 -1.632 -2.057 1.00 0.00 H new ATOM 0 HB3 ARG A 107 -16.160 -0.127 -2.805 1.00 0.00 H new ATOM 0 HG2 ARG A 107 -16.237 -1.646 -5.003 1.00 0.00 H new ATOM 0 HG3 ARG A 107 -16.420 -2.933 -3.829 1.00 0.00 H new ATOM 0 HD2 ARG A 107 -18.247 -0.607 -4.398 1.00 0.00 H new ATOM 0 HD3 ARG A 107 -18.641 -2.306 -4.236 1.00 0.00 H new ATOM 0 HE ARG A 107 -18.630 -2.104 -1.857 1.00 0.00 H new ATOM 0 HH11 ARG A 107 -17.812 0.952 -3.468 1.00 0.00 H new ATOM 0 HH12 ARG A 107 -18.159 1.922 -2.033 1.00 0.00 H new ATOM 0 HH21 ARG A 107 -19.078 -0.834 -0.043 1.00 0.00 H new ATOM 0 HH22 ARG A 107 -18.869 0.919 -0.110 1.00 0.00 H new ATOM 728 N HIS A 108 -13.540 -0.111 -1.291 1.00 0.00 N ATOM 729 CA HIS A 108 -12.972 0.804 -0.306 1.00 0.00 C ATOM 730 C HIS A 108 -11.506 1.107 -0.591 1.00 0.00 C ATOM 731 O HIS A 108 -10.891 0.511 -1.477 1.00 0.00 O ATOM 732 CB HIS A 108 -13.109 0.215 1.099 1.00 0.00 C ATOM 733 CG HIS A 108 -12.358 -1.067 1.292 1.00 0.00 C ATOM 734 ND1 HIS A 108 -10.981 -1.135 1.332 1.00 0.00 N ATOM 735 CD2 HIS A 108 -12.799 -2.337 1.461 1.00 0.00 C ATOM 736 CE1 HIS A 108 -10.608 -2.389 1.515 1.00 0.00 C ATOM 737 NE2 HIS A 108 -11.691 -3.138 1.597 1.00 0.00 N ATOM 0 H HIS A 108 -13.868 -0.994 -0.901 1.00 0.00 H new ATOM 0 HA HIS A 108 -13.528 1.739 -0.371 1.00 0.00 H new ATOM 0 HB2 HIS A 108 -12.755 0.946 1.826 1.00 0.00 H new ATOM 0 HB3 HIS A 108 -14.164 0.042 1.309 1.00 0.00 H new ATOM 0 HD2 HIS A 108 -13.829 -2.660 1.484 1.00 0.00 H new ATOM 0 HE1 HIS A 108 -9.589 -2.741 1.586 1.00 0.00 H new ATOM 0 HE2 HIS A 108 -11.704 -4.148 1.738 1.00 0.00 H new ATOM 746 N LEU A 109 -10.958 2.046 0.172 1.00 0.00 N ATOM 747 CA LEU A 109 -9.562 2.436 0.034 1.00 0.00 C ATOM 748 C LEU A 109 -8.850 2.326 1.377 1.00 0.00 C ATOM 749 O LEU A 109 -8.693 3.313 2.095 1.00 0.00 O ATOM 750 CB LEU A 109 -9.450 3.865 -0.501 1.00 0.00 C ATOM 751 CG LEU A 109 -10.134 4.110 -1.847 1.00 0.00 C ATOM 752 CD1 LEU A 109 -9.978 5.563 -2.267 1.00 0.00 C ATOM 753 CD2 LEU A 109 -9.568 3.182 -2.910 1.00 0.00 C ATOM 0 H LEU A 109 -11.465 2.554 0.897 1.00 0.00 H new ATOM 0 HA LEU A 109 -9.087 1.761 -0.678 1.00 0.00 H new ATOM 0 HB2 LEU A 109 -9.877 4.546 0.235 1.00 0.00 H new ATOM 0 HB3 LEU A 109 -8.394 4.119 -0.596 1.00 0.00 H new ATOM 0 HG LEU A 109 -11.197 3.897 -1.737 1.00 0.00 H new ATOM 0 HD11 LEU A 109 -10.471 5.719 -3.227 1.00 0.00 H new ATOM 0 HD12 LEU A 109 -10.432 6.210 -1.516 1.00 0.00 H new ATOM 0 HD13 LEU A 109 -8.919 5.803 -2.359 1.00 0.00 H new ATOM 0 HD21 LEU A 109 -10.067 3.371 -3.861 1.00 0.00 H new ATOM 0 HD22 LEU A 109 -8.499 3.363 -3.019 1.00 0.00 H new ATOM 0 HD23 LEU A 109 -9.732 2.146 -2.614 1.00 0.00 H new ATOM 765 N TYR A 110 -8.436 1.111 1.713 1.00 0.00 N ATOM 766 CA TYR A 110 -7.741 0.854 2.966 1.00 0.00 C ATOM 767 C TYR A 110 -6.686 -0.224 2.771 1.00 0.00 C ATOM 768 O TYR A 110 -6.973 -1.300 2.247 1.00 0.00 O ATOM 769 CB TYR A 110 -8.728 0.422 4.054 1.00 0.00 C ATOM 770 CG TYR A 110 -9.708 1.500 4.456 1.00 0.00 C ATOM 771 CD1 TYR A 110 -9.387 2.426 5.442 1.00 0.00 C ATOM 772 CD2 TYR A 110 -10.956 1.591 3.854 1.00 0.00 C ATOM 773 CE1 TYR A 110 -10.282 3.411 5.815 1.00 0.00 C ATOM 774 CE2 TYR A 110 -11.856 2.573 4.220 1.00 0.00 C ATOM 775 CZ TYR A 110 -11.515 3.479 5.201 1.00 0.00 C ATOM 776 OH TYR A 110 -12.409 4.459 5.569 1.00 0.00 O ATOM 0 H TYR A 110 -8.571 0.284 1.131 1.00 0.00 H new ATOM 0 HA TYR A 110 -7.255 1.777 3.282 1.00 0.00 H new ATOM 0 HB2 TYR A 110 -9.284 -0.447 3.702 1.00 0.00 H new ATOM 0 HB3 TYR A 110 -8.168 0.107 4.935 1.00 0.00 H new ATOM 0 HD1 TYR A 110 -8.422 2.375 5.925 1.00 0.00 H new ATOM 0 HD2 TYR A 110 -11.228 0.882 3.086 1.00 0.00 H new ATOM 0 HE1 TYR A 110 -10.017 4.123 6.583 1.00 0.00 H new ATOM 0 HE2 TYR A 110 -12.822 2.630 3.740 1.00 0.00 H new ATOM 0 HH TYR A 110 -13.229 4.369 5.040 1.00 0.00 H new ATOM 786 N ILE A 111 -5.465 0.071 3.191 1.00 0.00 N ATOM 787 CA ILE A 111 -4.369 -0.875 3.059 1.00 0.00 C ATOM 788 C ILE A 111 -3.811 -1.253 4.424 1.00 0.00 C ATOM 789 O ILE A 111 -4.062 -0.573 5.419 1.00 0.00 O ATOM 790 CB ILE A 111 -3.234 -0.301 2.190 1.00 0.00 C ATOM 791 CG1 ILE A 111 -2.587 0.901 2.881 1.00 0.00 C ATOM 792 CG2 ILE A 111 -3.765 0.094 0.820 1.00 0.00 C ATOM 793 CD1 ILE A 111 -1.491 1.551 2.065 1.00 0.00 C ATOM 0 H ILE A 111 -5.209 0.957 3.626 1.00 0.00 H new ATOM 0 HA ILE A 111 -4.770 -1.764 2.573 1.00 0.00 H new ATOM 0 HB ILE A 111 -2.474 -1.072 2.058 1.00 0.00 H new ATOM 0 HG12 ILE A 111 -3.356 1.643 3.097 1.00 0.00 H new ATOM 0 HG13 ILE A 111 -2.175 0.581 3.838 1.00 0.00 H new ATOM 0 HG21 ILE A 111 -2.952 0.498 0.217 1.00 0.00 H new ATOM 0 HG22 ILE A 111 -4.183 -0.783 0.325 1.00 0.00 H new ATOM 0 HG23 ILE A 111 -4.542 0.850 0.935 1.00 0.00 H new ATOM 0 HD11 ILE A 111 -1.078 2.395 2.617 1.00 0.00 H new ATOM 0 HD12 ILE A 111 -0.702 0.824 1.871 1.00 0.00 H new ATOM 0 HD13 ILE A 111 -1.902 1.902 1.118 1.00 0.00 H new ATOM 805 N CYS A 112 -3.056 -2.341 4.464 1.00 0.00 N ATOM 806 CA CYS A 112 -2.456 -2.802 5.707 1.00 0.00 C ATOM 807 C CYS A 112 -1.168 -2.039 5.992 1.00 0.00 C ATOM 808 O CYS A 112 -0.583 -1.433 5.093 1.00 0.00 O ATOM 809 CB CYS A 112 -2.174 -4.302 5.636 1.00 0.00 C ATOM 810 SG CYS A 112 -1.266 -4.813 4.162 1.00 0.00 S ATOM 0 H CYS A 112 -2.845 -2.920 3.651 1.00 0.00 H new ATOM 0 HA CYS A 112 -3.159 -2.615 6.519 1.00 0.00 H new ATOM 0 HB2 CYS A 112 -1.607 -4.596 6.519 1.00 0.00 H new ATOM 0 HB3 CYS A 112 -3.121 -4.841 5.671 1.00 0.00 H new ATOM 0 HG CYS A 112 -2.057 -4.776 3.131 1.00 0.00 H new ATOM 815 N ASP A 113 -0.736 -2.062 7.246 1.00 0.00 N ATOM 816 CA ASP A 113 0.483 -1.373 7.645 1.00 0.00 C ATOM 817 C ASP A 113 1.679 -1.937 6.886 1.00 0.00 C ATOM 818 O ASP A 113 2.618 -1.213 6.549 1.00 0.00 O ATOM 819 CB ASP A 113 0.701 -1.517 9.153 1.00 0.00 C ATOM 820 CG ASP A 113 1.494 -0.365 9.737 1.00 0.00 C ATOM 821 OD1 ASP A 113 0.898 0.708 9.968 1.00 0.00 O ATOM 822 OD2 ASP A 113 2.709 -0.537 9.969 1.00 0.00 O ATOM 0 H ASP A 113 -1.212 -2.551 8.004 1.00 0.00 H new ATOM 0 HA ASP A 113 0.382 -0.315 7.404 1.00 0.00 H new ATOM 0 HB2 ASP A 113 -0.266 -1.578 9.652 1.00 0.00 H new ATOM 0 HB3 ASP A 113 1.223 -2.452 9.354 1.00 0.00 H new ATOM 827 N TYR A 114 1.626 -3.235 6.614 1.00 0.00 N ATOM 828 CA TYR A 114 2.692 -3.920 5.893 1.00 0.00 C ATOM 829 C TYR A 114 3.061 -3.167 4.616 1.00 0.00 C ATOM 830 O TYR A 114 4.221 -2.818 4.405 1.00 0.00 O ATOM 831 CB TYR A 114 2.251 -5.348 5.556 1.00 0.00 C ATOM 832 CG TYR A 114 3.360 -6.235 5.034 1.00 0.00 C ATOM 833 CD1 TYR A 114 4.269 -6.828 5.903 1.00 0.00 C ATOM 834 CD2 TYR A 114 3.493 -6.487 3.674 1.00 0.00 C ATOM 835 CE1 TYR A 114 5.279 -7.645 5.430 1.00 0.00 C ATOM 836 CE2 TYR A 114 4.500 -7.304 3.195 1.00 0.00 C ATOM 837 CZ TYR A 114 5.390 -7.880 4.076 1.00 0.00 C ATOM 838 OH TYR A 114 6.392 -8.696 3.603 1.00 0.00 O ATOM 0 H TYR A 114 0.850 -3.839 6.884 1.00 0.00 H new ATOM 0 HA TYR A 114 3.575 -3.955 6.531 1.00 0.00 H new ATOM 0 HB2 TYR A 114 1.826 -5.805 6.450 1.00 0.00 H new ATOM 0 HB3 TYR A 114 1.456 -5.304 4.812 1.00 0.00 H new ATOM 0 HD1 TYR A 114 4.185 -6.648 6.964 1.00 0.00 H new ATOM 0 HD2 TYR A 114 2.798 -6.037 2.980 1.00 0.00 H new ATOM 0 HE1 TYR A 114 5.978 -8.097 6.118 1.00 0.00 H new ATOM 0 HE2 TYR A 114 4.589 -7.490 2.135 1.00 0.00 H new ATOM 0 HH TYR A 114 6.330 -8.758 2.627 1.00 0.00 H new ATOM 848 N HIS A 115 2.064 -2.906 3.774 1.00 0.00 N ATOM 849 CA HIS A 115 2.293 -2.207 2.513 1.00 0.00 C ATOM 850 C HIS A 115 2.485 -0.705 2.717 1.00 0.00 C ATOM 851 O HIS A 115 3.293 -0.081 2.029 1.00 0.00 O ATOM 852 CB HIS A 115 1.138 -2.462 1.544 1.00 0.00 C ATOM 853 CG HIS A 115 1.204 -3.803 0.880 1.00 0.00 C ATOM 854 ND1 HIS A 115 0.082 -4.575 0.709 1.00 0.00 N ATOM 855 CD2 HIS A 115 2.273 -4.455 0.361 1.00 0.00 C ATOM 856 CE1 HIS A 115 0.487 -5.671 0.093 1.00 0.00 C ATOM 857 NE2 HIS A 115 1.808 -5.644 -0.140 1.00 0.00 N ATOM 0 H HIS A 115 1.092 -3.167 3.942 1.00 0.00 H new ATOM 0 HA HIS A 115 3.215 -2.603 2.087 1.00 0.00 H new ATOM 0 HB2 HIS A 115 0.195 -2.378 2.084 1.00 0.00 H new ATOM 0 HB3 HIS A 115 1.137 -1.686 0.779 1.00 0.00 H new ATOM 0 HD1 HIS A 115 -0.870 -4.349 0.998 1.00 0.00 H new ATOM 0 HD2 HIS A 115 3.295 -4.105 0.345 1.00 0.00 H new ATOM 0 HE1 HIS A 115 -0.163 -6.486 -0.188 1.00 0.00 H new ATOM 865 N LYS A 116 1.744 -0.121 3.654 1.00 0.00 N ATOM 866 CA LYS A 116 1.859 1.311 3.919 1.00 0.00 C ATOM 867 C LYS A 116 3.300 1.684 4.239 1.00 0.00 C ATOM 868 O LYS A 116 3.829 2.672 3.729 1.00 0.00 O ATOM 869 CB LYS A 116 0.961 1.726 5.088 1.00 0.00 C ATOM 870 CG LYS A 116 0.914 3.233 5.304 1.00 0.00 C ATOM 871 CD LYS A 116 0.686 3.592 6.766 1.00 0.00 C ATOM 872 CE LYS A 116 1.935 3.365 7.603 1.00 0.00 C ATOM 873 NZ LYS A 116 3.142 3.981 6.985 1.00 0.00 N ATOM 0 H LYS A 116 1.065 -0.610 4.237 1.00 0.00 H new ATOM 0 HA LYS A 116 1.540 1.838 3.020 1.00 0.00 H new ATOM 0 HB2 LYS A 116 -0.050 1.360 4.909 1.00 0.00 H new ATOM 0 HB3 LYS A 116 1.317 1.246 5.999 1.00 0.00 H new ATOM 0 HG2 LYS A 116 1.849 3.678 4.963 1.00 0.00 H new ATOM 0 HG3 LYS A 116 0.117 3.662 4.697 1.00 0.00 H new ATOM 0 HD2 LYS A 116 0.383 4.636 6.841 1.00 0.00 H new ATOM 0 HD3 LYS A 116 -0.133 2.993 7.164 1.00 0.00 H new ATOM 0 HE2 LYS A 116 1.785 3.782 8.599 1.00 0.00 H new ATOM 0 HE3 LYS A 116 2.098 2.294 7.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 116 3.817 4.246 7.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 116 3.589 3.298 6.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 116 2.864 4.829 6.452 1.00 0.00 H new ATOM 887 N ASN A 117 3.930 0.877 5.082 1.00 0.00 N ATOM 888 CA ASN A 117 5.302 1.122 5.500 1.00 0.00 C ATOM 889 C ASN A 117 6.297 0.661 4.433 1.00 0.00 C ATOM 890 O ASN A 117 7.317 1.311 4.201 1.00 0.00 O ATOM 891 CB ASN A 117 5.555 0.407 6.835 1.00 0.00 C ATOM 892 CG ASN A 117 6.722 0.962 7.645 1.00 0.00 C ATOM 893 OD1 ASN A 117 7.354 0.227 8.403 1.00 0.00 O ATOM 894 ND2 ASN A 117 7.002 2.258 7.526 1.00 0.00 N ATOM 0 H ASN A 117 3.509 0.043 5.491 1.00 0.00 H new ATOM 0 HA ASN A 117 5.449 2.194 5.632 1.00 0.00 H new ATOM 0 HB2 ASN A 117 4.650 0.466 7.440 1.00 0.00 H new ATOM 0 HB3 ASN A 117 5.738 -0.649 6.637 1.00 0.00 H new ATOM 0 HD21 ASN A 117 7.759 2.668 8.072 1.00 0.00 H new ATOM 0 HD22 ASN A 117 6.459 2.841 6.889 1.00 0.00 H new ATOM 901 N LEU A 118 5.990 -0.455 3.781 1.00 0.00 N ATOM 902 CA LEU A 118 6.857 -1.001 2.738 1.00 0.00 C ATOM 903 C LEU A 118 7.009 -0.021 1.573 1.00 0.00 C ATOM 904 O LEU A 118 8.059 0.041 0.935 1.00 0.00 O ATOM 905 CB LEU A 118 6.281 -2.332 2.236 1.00 0.00 C ATOM 906 CG LEU A 118 7.244 -3.234 1.461 1.00 0.00 C ATOM 907 CD1 LEU A 118 6.680 -4.645 1.366 1.00 0.00 C ATOM 908 CD2 LEU A 118 7.511 -2.677 0.071 1.00 0.00 C ATOM 0 H LEU A 118 5.146 -1.001 3.955 1.00 0.00 H new ATOM 0 HA LEU A 118 7.846 -1.168 3.165 1.00 0.00 H new ATOM 0 HB2 LEU A 118 5.906 -2.889 3.095 1.00 0.00 H new ATOM 0 HB3 LEU A 118 5.425 -2.116 1.597 1.00 0.00 H new ATOM 0 HG LEU A 118 8.191 -3.267 2.000 1.00 0.00 H new ATOM 0 HD11 LEU A 118 7.374 -5.278 0.812 1.00 0.00 H new ATOM 0 HD12 LEU A 118 6.541 -5.050 2.369 1.00 0.00 H new ATOM 0 HD13 LEU A 118 5.721 -4.619 0.849 1.00 0.00 H new ATOM 0 HD21 LEU A 118 8.198 -3.336 -0.459 1.00 0.00 H new ATOM 0 HD22 LEU A 118 6.573 -2.611 -0.481 1.00 0.00 H new ATOM 0 HD23 LEU A 118 7.953 -1.684 0.156 1.00 0.00 H new ATOM 920 N ILE A 119 5.965 0.761 1.317 1.00 0.00 N ATOM 921 CA ILE A 119 5.971 1.714 0.208 1.00 0.00 C ATOM 922 C ILE A 119 6.453 3.106 0.622 1.00 0.00 C ATOM 923 O ILE A 119 7.359 3.665 0.004 1.00 0.00 O ATOM 924 CB ILE A 119 4.558 1.827 -0.408 1.00 0.00 C ATOM 925 CG1 ILE A 119 4.116 0.465 -0.936 1.00 0.00 C ATOM 926 CG2 ILE A 119 4.526 2.870 -1.517 1.00 0.00 C ATOM 927 CD1 ILE A 119 2.673 0.426 -1.393 1.00 0.00 C ATOM 0 H ILE A 119 5.103 0.755 1.862 1.00 0.00 H new ATOM 0 HA ILE A 119 6.676 1.327 -0.528 1.00 0.00 H new ATOM 0 HB ILE A 119 3.864 2.149 0.369 1.00 0.00 H new ATOM 0 HG12 ILE A 119 4.759 0.183 -1.770 1.00 0.00 H new ATOM 0 HG13 ILE A 119 4.260 -0.281 -0.155 1.00 0.00 H new ATOM 0 HG21 ILE A 119 3.520 2.929 -1.933 1.00 0.00 H new ATOM 0 HG22 ILE A 119 4.808 3.841 -1.111 1.00 0.00 H new ATOM 0 HG23 ILE A 119 5.227 2.588 -2.302 1.00 0.00 H new ATOM 0 HD11 ILE A 119 2.433 -0.574 -1.755 1.00 0.00 H new ATOM 0 HD12 ILE A 119 2.020 0.676 -0.557 1.00 0.00 H new ATOM 0 HD13 ILE A 119 2.526 1.147 -2.197 1.00 0.00 H new ATOM 939 N GLN A 120 5.841 3.660 1.659 1.00 0.00 N ATOM 940 CA GLN A 120 6.177 5.002 2.132 1.00 0.00 C ATOM 941 C GLN A 120 7.667 5.201 2.406 1.00 0.00 C ATOM 942 O GLN A 120 8.227 6.243 2.066 1.00 0.00 O ATOM 943 CB GLN A 120 5.405 5.316 3.412 1.00 0.00 C ATOM 944 CG GLN A 120 4.122 6.087 3.185 1.00 0.00 C ATOM 945 CD GLN A 120 3.550 6.638 4.475 1.00 0.00 C ATOM 946 OE1 GLN A 120 2.709 6.006 5.117 1.00 0.00 O ATOM 947 NE2 GLN A 120 4.014 7.817 4.870 1.00 0.00 N ATOM 0 H GLN A 120 5.104 3.200 2.194 1.00 0.00 H new ATOM 0 HA GLN A 120 5.898 5.679 1.325 1.00 0.00 H new ATOM 0 HB2 GLN A 120 5.170 4.381 3.921 1.00 0.00 H new ATOM 0 HB3 GLN A 120 6.048 5.889 4.080 1.00 0.00 H new ATOM 0 HG2 GLN A 120 4.311 6.908 2.493 1.00 0.00 H new ATOM 0 HG3 GLN A 120 3.387 5.435 2.713 1.00 0.00 H new ATOM 0 HE21 GLN A 120 4.710 8.306 4.307 1.00 0.00 H new ATOM 0 HE22 GLN A 120 3.674 8.234 5.736 1.00 0.00 H new ATOM 956 N SER A 121 8.317 4.197 2.985 1.00 0.00 N ATOM 957 CA SER A 121 9.728 4.322 3.373 1.00 0.00 C ATOM 958 C SER A 121 10.732 4.265 2.211 1.00 0.00 C ATOM 959 O SER A 121 11.895 3.928 2.428 1.00 0.00 O ATOM 960 CB SER A 121 10.082 3.258 4.411 1.00 0.00 C ATOM 961 OG SER A 121 9.879 1.955 3.898 1.00 0.00 O ATOM 0 H SER A 121 7.898 3.292 3.197 1.00 0.00 H new ATOM 0 HA SER A 121 9.821 5.325 3.791 1.00 0.00 H new ATOM 0 HB2 SER A 121 11.122 3.374 4.714 1.00 0.00 H new ATOM 0 HB3 SER A 121 9.472 3.399 5.303 1.00 0.00 H new ATOM 0 HG SER A 121 9.040 1.592 4.250 1.00 0.00 H new