USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 496 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 54 LYS NZ :NH3+ 156:sc= 0.158 (180deg=0) USER MOD Set 1.2: A 59 GLN : amide:sc= 1.65 K(o=1.8,f=-1) USER MOD Set 2.1: A 31 THR OG1 : rot -90:sc= -0.243 USER MOD Set 2.2: A 37 GLN : amide:sc= -5.83! C(o=-6.1!,f=-6.7!) USER MOD Set 3.1: A 25 HIS : no HD1:sc= -1.41 X(o=-0.053,f=-0.35) USER MOD Set 3.2: A 27 LYS NZ :NH3+ -113:sc= 0.834 (180deg=0) USER MOD Set 3.3: A 48 GLN : amide:sc= 0.528 K(o=-0.053,f=-2.7) USER MOD Single : A 16 SER OG : rot 180:sc= -0.273 USER MOD Single : A 17 HIS : no HD1:sc= -0.306 X(o=-0.31,f=-0.62) USER MOD Single : A 22 ASN : amide:sc= -1.89 X(o=-1.9,f=-2.4) USER MOD Single : A 24 LYS NZ :NH3+ 173:sc= -0.0066 (180deg=-0.102) USER MOD Single : A 30 ASN : amide:sc=-0.00732 K(o=-0.0073,f=-1.9!) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 140:sc= 0.109 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 45 ASN : amide:sc= -1.93 X(o=-1.9,f=-1.7) USER MOD Single : A 46 ASN : amide:sc= 0.055 K(o=0.055,f=-6.5!) USER MOD Single : A 56 LYS NZ :NH3+ 168:sc= -0.031 (180deg=-0.268) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ -121:sc= 0.366 (180deg=-0.0609) USER MOD ----------------------------------------------------------------- ATOM 139 N CYS A 9 11.991 -7.089 2.824 1.00 2.21 N ATOM 140 CA CYS A 9 11.166 -6.035 2.337 1.00 34.21 C ATOM 141 C CYS A 9 9.884 -5.973 3.141 1.00 0.45 C ATOM 142 O CYS A 9 9.396 -7.006 3.616 1.00 74.15 O ATOM 143 CB CYS A 9 10.817 -6.283 0.870 1.00 52.12 C ATOM 144 SG CYS A 9 12.215 -6.257 -0.289 1.00 2.02 S ATOM 0 HA CYS A 9 11.708 -5.094 2.432 1.00 34.21 H new ATOM 0 HB2 CYS A 9 10.323 -7.251 0.792 1.00 52.12 H new ATOM 0 HB3 CYS A 9 10.094 -5.530 0.555 1.00 52.12 H new ATOM 149 N PRO A 10 9.350 -4.762 3.357 1.00 14.43 N ATOM 150 CA PRO A 10 8.036 -4.564 3.983 1.00 23.05 C ATOM 151 C PRO A 10 6.931 -5.318 3.224 1.00 23.21 C ATOM 152 O PRO A 10 5.945 -5.777 3.828 1.00 23.00 O ATOM 153 CB PRO A 10 7.816 -3.050 3.867 1.00 50.03 C ATOM 154 CG PRO A 10 9.187 -2.485 3.817 1.00 45.25 C ATOM 155 CD PRO A 10 10.017 -3.484 3.072 1.00 61.43 C ATOM 0 HA PRO A 10 8.002 -4.936 5.007 1.00 23.05 H new ATOM 0 HB2 PRO A 10 7.249 -2.798 2.971 1.00 50.03 H new ATOM 0 HB3 PRO A 10 7.257 -2.663 4.718 1.00 50.03 H new ATOM 0 HG2 PRO A 10 9.193 -1.519 3.312 1.00 45.25 H new ATOM 0 HG3 PRO A 10 9.579 -2.323 4.821 1.00 45.25 H new ATOM 0 HD2 PRO A 10 10.038 -3.271 2.003 1.00 61.43 H new ATOM 0 HD3 PRO A 10 11.051 -3.485 3.417 1.00 61.43 H new ATOM 163 N CYS A 11 7.102 -5.444 1.909 1.00 73.14 N ATOM 164 CA CYS A 11 6.170 -6.170 1.078 1.00 11.42 C ATOM 165 C CYS A 11 6.921 -7.001 0.061 1.00 3.32 C ATOM 166 O CYS A 11 7.983 -6.616 -0.397 1.00 44.24 O ATOM 167 CB CYS A 11 5.271 -5.190 0.304 1.00 72.31 C ATOM 168 SG CYS A 11 4.256 -4.088 1.324 1.00 35.23 S ATOM 0 H CYS A 11 7.890 -5.044 1.400 1.00 73.14 H new ATOM 0 HA CYS A 11 5.568 -6.807 1.726 1.00 11.42 H new ATOM 0 HB2 CYS A 11 5.901 -4.580 -0.343 1.00 72.31 H new ATOM 0 HB3 CYS A 11 4.611 -5.765 -0.345 1.00 72.31 H new ATOM 173 N ARG A 12 6.382 -8.145 -0.271 1.00 74.25 N ATOM 174 CA ARG A 12 6.895 -8.935 -1.374 1.00 34.13 C ATOM 175 C ARG A 12 5.769 -9.231 -2.335 1.00 60.13 C ATOM 176 O ARG A 12 5.914 -10.009 -3.276 1.00 72.21 O ATOM 177 CB ARG A 12 7.585 -10.235 -0.918 1.00 54.21 C ATOM 178 CG ARG A 12 8.842 -10.023 -0.083 1.00 14.21 C ATOM 179 CD ARG A 12 9.596 -11.334 0.141 1.00 31.32 C ATOM 180 NE ARG A 12 10.056 -11.935 -1.132 1.00 24.12 N ATOM 181 CZ ARG A 12 10.912 -12.975 -1.243 1.00 43.20 C ATOM 182 NH1 ARG A 12 11.469 -13.519 -0.158 1.00 52.54 N ATOM 183 NH2 ARG A 12 11.230 -13.447 -2.449 1.00 11.22 N ATOM 0 H ARG A 12 5.581 -8.558 0.207 1.00 74.25 H new ATOM 0 HA ARG A 12 7.667 -8.348 -1.871 1.00 34.13 H new ATOM 0 HB2 ARG A 12 6.874 -10.825 -0.339 1.00 54.21 H new ATOM 0 HB3 ARG A 12 7.844 -10.822 -1.799 1.00 54.21 H new ATOM 0 HG2 ARG A 12 9.495 -9.308 -0.583 1.00 14.21 H new ATOM 0 HG3 ARG A 12 8.571 -9.589 0.880 1.00 14.21 H new ATOM 0 HD2 ARG A 12 10.455 -11.152 0.787 1.00 31.32 H new ATOM 0 HD3 ARG A 12 8.949 -12.040 0.662 1.00 31.32 H new ATOM 0 HE ARG A 12 9.697 -11.530 -1.997 1.00 24.12 H new ATOM 0 HH11 ARG A 12 11.250 -13.150 0.767 1.00 52.54 H new ATOM 0 HH12 ARG A 12 12.114 -14.304 -0.255 1.00 52.54 H new ATOM 0 HH21 ARG A 12 10.827 -13.023 -3.285 1.00 11.22 H new ATOM 0 HH22 ARG A 12 11.876 -14.232 -2.536 1.00 11.22 H new ATOM 197 N PHE A 13 4.656 -8.571 -2.104 1.00 21.32 N ATOM 198 CA PHE A 13 3.477 -8.715 -2.912 1.00 32.13 C ATOM 199 C PHE A 13 2.835 -7.348 -3.019 1.00 3.14 C ATOM 200 O PHE A 13 3.047 -6.505 -2.143 1.00 1.20 O ATOM 201 CB PHE A 13 2.469 -9.697 -2.250 1.00 70.01 C ATOM 202 CG PHE A 13 1.819 -9.169 -0.985 1.00 32.43 C ATOM 203 CD1 PHE A 13 2.527 -9.098 0.199 1.00 32.23 C ATOM 204 CD2 PHE A 13 0.501 -8.724 -1.001 1.00 54.32 C ATOM 205 CE1 PHE A 13 1.942 -8.601 1.343 1.00 73.12 C ATOM 206 CE2 PHE A 13 -0.090 -8.225 0.141 1.00 33.42 C ATOM 207 CZ PHE A 13 0.632 -8.163 1.314 1.00 11.03 C ATOM 0 H PHE A 13 4.548 -7.909 -1.335 1.00 21.32 H new ATOM 0 HA PHE A 13 3.745 -9.112 -3.891 1.00 32.13 H new ATOM 0 HB2 PHE A 13 1.688 -9.938 -2.972 1.00 70.01 H new ATOM 0 HB3 PHE A 13 2.987 -10.628 -2.017 1.00 70.01 H new ATOM 0 HD1 PHE A 13 3.552 -9.436 0.228 1.00 32.23 H new ATOM 0 HD2 PHE A 13 -0.066 -8.770 -1.919 1.00 54.32 H new ATOM 0 HE1 PHE A 13 2.507 -8.554 2.262 1.00 73.12 H new ATOM 0 HE2 PHE A 13 -1.114 -7.884 0.116 1.00 33.42 H new ATOM 0 HZ PHE A 13 0.173 -7.772 2.210 1.00 11.03 H new ATOM 217 N PHE A 14 2.097 -7.112 -4.067 1.00 33.52 N ATOM 218 CA PHE A 14 1.368 -5.880 -4.231 1.00 64.13 C ATOM 219 C PHE A 14 -0.025 -6.213 -4.699 1.00 0.02 C ATOM 220 O PHE A 14 -0.234 -7.206 -5.408 1.00 54.54 O ATOM 221 CB PHE A 14 2.045 -4.958 -5.243 1.00 75.22 C ATOM 222 CG PHE A 14 3.477 -4.601 -4.933 1.00 65.24 C ATOM 223 CD1 PHE A 14 3.797 -3.816 -3.837 1.00 23.51 C ATOM 224 CD2 PHE A 14 4.502 -5.062 -5.741 1.00 30.43 C ATOM 225 CE1 PHE A 14 5.107 -3.497 -3.559 1.00 3.11 C ATOM 226 CE2 PHE A 14 5.813 -4.748 -5.468 1.00 40.15 C ATOM 227 CZ PHE A 14 6.119 -3.961 -4.376 1.00 11.02 C ATOM 0 H PHE A 14 1.982 -7.771 -4.837 1.00 33.52 H new ATOM 0 HA PHE A 14 1.341 -5.355 -3.276 1.00 64.13 H new ATOM 0 HB2 PHE A 14 2.011 -5.434 -6.223 1.00 75.22 H new ATOM 0 HB3 PHE A 14 1.466 -4.037 -5.315 1.00 75.22 H new ATOM 0 HD1 PHE A 14 3.010 -3.450 -3.194 1.00 23.51 H new ATOM 0 HD2 PHE A 14 4.269 -5.677 -6.598 1.00 30.43 H new ATOM 0 HE1 PHE A 14 5.343 -2.884 -2.702 1.00 3.11 H new ATOM 0 HE2 PHE A 14 6.602 -5.117 -6.107 1.00 40.15 H new ATOM 0 HZ PHE A 14 7.147 -3.709 -4.161 1.00 11.02 H new ATOM 237 N GLU A 15 -0.966 -5.441 -4.291 1.00 11.10 N ATOM 238 CA GLU A 15 -2.285 -5.615 -4.664 1.00 73.23 C ATOM 239 C GLU A 15 -2.582 -4.671 -5.820 1.00 15.43 C ATOM 240 O GLU A 15 -2.040 -3.558 -5.880 1.00 32.14 O ATOM 241 CB GLU A 15 -3.142 -5.302 -3.462 1.00 42.35 C ATOM 242 CG GLU A 15 -4.581 -5.552 -3.663 1.00 52.35 C ATOM 243 CD GLU A 15 -4.861 -6.999 -3.990 1.00 24.44 C ATOM 244 OE1 GLU A 15 -4.731 -7.387 -5.169 1.00 30.24 O ATOM 245 OE2 GLU A 15 -5.198 -7.774 -3.086 1.00 13.14 O ATOM 0 H GLU A 15 -0.813 -4.649 -3.667 1.00 11.10 H new ATOM 0 HA GLU A 15 -2.490 -6.634 -4.992 1.00 73.23 H new ATOM 0 HB2 GLU A 15 -2.796 -5.898 -2.618 1.00 42.35 H new ATOM 0 HB3 GLU A 15 -3.001 -4.255 -3.192 1.00 42.35 H new ATOM 0 HG2 GLU A 15 -5.127 -5.271 -2.763 1.00 52.35 H new ATOM 0 HG3 GLU A 15 -4.950 -4.919 -4.470 1.00 52.35 H new ATOM 252 N SER A 16 -3.405 -5.106 -6.720 1.00 53.12 N ATOM 253 CA SER A 16 -3.731 -4.326 -7.864 1.00 2.32 C ATOM 254 C SER A 16 -5.251 -4.202 -7.947 1.00 15.05 C ATOM 255 O SER A 16 -5.963 -4.845 -7.167 1.00 11.14 O ATOM 256 CB SER A 16 -3.137 -4.983 -9.119 1.00 32.31 C ATOM 257 OG SER A 16 -3.257 -4.147 -10.256 1.00 33.31 O ATOM 0 H SER A 16 -3.869 -6.013 -6.680 1.00 53.12 H new ATOM 0 HA SER A 16 -3.307 -3.325 -7.789 1.00 2.32 H new ATOM 0 HB2 SER A 16 -2.086 -5.213 -8.946 1.00 32.31 H new ATOM 0 HB3 SER A 16 -3.643 -5.929 -9.308 1.00 32.31 H new ATOM 0 HG SER A 16 -2.867 -4.596 -11.035 1.00 33.31 H new ATOM 263 N HIS A 17 -5.744 -3.366 -8.870 1.00 3.10 N ATOM 264 CA HIS A 17 -7.187 -3.097 -9.036 1.00 55.54 C ATOM 265 C HIS A 17 -7.767 -2.463 -7.741 1.00 1.55 C ATOM 266 O HIS A 17 -8.967 -2.495 -7.482 1.00 42.33 O ATOM 267 CB HIS A 17 -7.942 -4.398 -9.433 1.00 64.41 C ATOM 268 CG HIS A 17 -9.374 -4.163 -9.799 1.00 34.44 C ATOM 269 ND1 HIS A 17 -10.424 -4.513 -8.989 1.00 70.34 N ATOM 270 CD2 HIS A 17 -9.923 -3.572 -10.886 1.00 45.44 C ATOM 271 CE1 HIS A 17 -11.544 -4.144 -9.551 1.00 1.41 C ATOM 272 NE2 HIS A 17 -11.273 -3.574 -10.699 1.00 63.24 N ATOM 0 H HIS A 17 -5.156 -2.853 -9.527 1.00 3.10 H new ATOM 0 HA HIS A 17 -7.326 -2.381 -9.846 1.00 55.54 H new ATOM 0 HB2 HIS A 17 -7.431 -4.864 -10.275 1.00 64.41 H new ATOM 0 HB3 HIS A 17 -7.897 -5.103 -8.603 1.00 64.41 H new ATOM 0 HD2 HIS A 17 -9.392 -3.175 -11.739 1.00 45.44 H new ATOM 0 HE1 HIS A 17 -12.531 -4.286 -9.137 1.00 1.41 H new ATOM 0 HE2 HIS A 17 -11.961 -3.193 -11.348 1.00 63.24 H new ATOM 281 N VAL A 18 -6.895 -1.846 -6.967 1.00 21.10 N ATOM 282 CA VAL A 18 -7.276 -1.209 -5.715 1.00 53.53 C ATOM 283 C VAL A 18 -8.134 0.016 -6.013 1.00 5.20 C ATOM 284 O VAL A 18 -7.924 0.683 -7.031 1.00 25.12 O ATOM 285 CB VAL A 18 -6.026 -0.769 -4.908 1.00 2.43 C ATOM 286 CG1 VAL A 18 -6.421 -0.206 -3.542 1.00 33.41 C ATOM 287 CG2 VAL A 18 -5.055 -1.923 -4.745 1.00 20.13 C ATOM 0 H VAL A 18 -5.902 -1.771 -7.186 1.00 21.10 H new ATOM 0 HA VAL A 18 -7.837 -1.930 -5.120 1.00 53.53 H new ATOM 0 HB VAL A 18 -5.530 0.022 -5.470 1.00 2.43 H new ATOM 0 HG11 VAL A 18 -5.525 0.094 -2.999 1.00 33.41 H new ATOM 0 HG12 VAL A 18 -7.069 0.660 -3.679 1.00 33.41 H new ATOM 0 HG13 VAL A 18 -6.951 -0.970 -2.973 1.00 33.41 H new ATOM 0 HG21 VAL A 18 -4.187 -1.590 -4.176 1.00 20.13 H new ATOM 0 HG22 VAL A 18 -5.546 -2.739 -4.214 1.00 20.13 H new ATOM 0 HG23 VAL A 18 -4.734 -2.270 -5.727 1.00 20.13 H new ATOM 297 N ALA A 19 -9.091 0.294 -5.166 1.00 63.54 N ATOM 298 CA ALA A 19 -9.940 1.421 -5.352 1.00 1.21 C ATOM 299 C ALA A 19 -9.551 2.482 -4.362 1.00 53.44 C ATOM 300 O ALA A 19 -9.480 2.207 -3.165 1.00 4.10 O ATOM 301 CB ALA A 19 -11.386 1.009 -5.141 1.00 12.12 C ATOM 0 H ALA A 19 -9.296 -0.258 -4.333 1.00 63.54 H new ATOM 0 HA ALA A 19 -9.834 1.810 -6.365 1.00 1.21 H new ATOM 0 HB1 ALA A 19 -12.035 1.873 -5.284 1.00 12.12 H new ATOM 0 HB2 ALA A 19 -11.652 0.233 -5.859 1.00 12.12 H new ATOM 0 HB3 ALA A 19 -11.511 0.625 -4.129 1.00 12.12 H new ATOM 307 N ARG A 20 -9.297 3.691 -4.840 1.00 50.21 N ATOM 308 CA ARG A 20 -8.932 4.797 -3.959 1.00 31.32 C ATOM 309 C ARG A 20 -10.109 5.115 -3.044 1.00 13.23 C ATOM 310 O ARG A 20 -9.942 5.571 -1.908 1.00 12.43 O ATOM 311 CB ARG A 20 -8.538 6.020 -4.776 1.00 24.04 C ATOM 312 CG ARG A 20 -7.990 7.176 -3.956 1.00 52.33 C ATOM 313 CD ARG A 20 -7.620 8.337 -4.856 1.00 65.34 C ATOM 314 NE ARG A 20 -8.783 8.854 -5.595 1.00 21.32 N ATOM 315 CZ ARG A 20 -8.737 9.443 -6.805 1.00 22.44 C ATOM 316 NH1 ARG A 20 -7.576 9.562 -7.455 1.00 34.14 N ATOM 317 NH2 ARG A 20 -9.853 9.904 -7.361 1.00 74.52 N ATOM 0 H ARG A 20 -9.336 3.934 -5.830 1.00 50.21 H new ATOM 0 HA ARG A 20 -8.073 4.511 -3.352 1.00 31.32 H new ATOM 0 HB2 ARG A 20 -7.789 5.725 -5.510 1.00 24.04 H new ATOM 0 HB3 ARG A 20 -9.410 6.366 -5.332 1.00 24.04 H new ATOM 0 HG2 ARG A 20 -8.734 7.497 -3.226 1.00 52.33 H new ATOM 0 HG3 ARG A 20 -7.114 6.849 -3.396 1.00 52.33 H new ATOM 0 HD2 ARG A 20 -7.187 9.137 -4.256 1.00 65.34 H new ATOM 0 HD3 ARG A 20 -6.854 8.018 -5.563 1.00 65.34 H new ATOM 0 HE ARG A 20 -9.698 8.758 -5.155 1.00 21.32 H new ATOM 0 HH11 ARG A 20 -6.718 9.206 -7.035 1.00 34.14 H new ATOM 0 HH12 ARG A 20 -7.548 10.009 -8.371 1.00 34.14 H new ATOM 0 HH21 ARG A 20 -10.743 9.811 -6.871 1.00 74.52 H new ATOM 0 HH22 ARG A 20 -9.819 10.350 -8.278 1.00 74.52 H new ATOM 331 N ALA A 21 -11.300 4.806 -3.538 1.00 32.20 N ATOM 332 CA ALA A 21 -12.539 4.960 -2.796 1.00 14.42 C ATOM 333 C ALA A 21 -12.620 3.956 -1.639 1.00 34.12 C ATOM 334 O ALA A 21 -13.563 3.984 -0.860 1.00 0.54 O ATOM 335 CB ALA A 21 -13.741 4.812 -3.711 1.00 42.13 C ATOM 0 H ALA A 21 -11.432 4.436 -4.479 1.00 32.20 H new ATOM 0 HA ALA A 21 -12.549 5.965 -2.375 1.00 14.42 H new ATOM 0 HB1 ALA A 21 -14.656 4.931 -3.131 1.00 42.13 H new ATOM 0 HB2 ALA A 21 -13.702 5.574 -4.489 1.00 42.13 H new ATOM 0 HB3 ALA A 21 -13.729 3.824 -4.171 1.00 42.13 H new ATOM 341 N ASN A 22 -11.662 3.037 -1.569 1.00 41.41 N ATOM 342 CA ASN A 22 -11.606 2.059 -0.503 1.00 25.32 C ATOM 343 C ASN A 22 -10.292 2.212 0.275 1.00 73.33 C ATOM 344 O ASN A 22 -10.043 1.501 1.213 1.00 73.21 O ATOM 345 CB ASN A 22 -11.689 0.654 -1.088 1.00 73.05 C ATOM 346 CG ASN A 22 -11.840 -0.426 -0.029 1.00 44.11 C ATOM 347 OD1 ASN A 22 -12.476 -0.227 1.027 1.00 4.31 O ATOM 348 ND2 ASN A 22 -11.229 -1.536 -0.272 1.00 71.22 N ATOM 0 H ASN A 22 -10.908 2.954 -2.250 1.00 41.41 H new ATOM 0 HA ASN A 22 -12.446 2.220 0.172 1.00 25.32 H new ATOM 0 HB2 ASN A 22 -12.534 0.602 -1.774 1.00 73.05 H new ATOM 0 HB3 ASN A 22 -10.791 0.457 -1.673 1.00 73.05 H new ATOM 0 HD21 ASN A 22 -11.254 -2.292 0.412 1.00 71.22 H new ATOM 0 HD22 ASN A 22 -10.721 -1.657 -1.148 1.00 71.22 H new ATOM 355 N VAL A 23 -9.458 3.151 -0.112 1.00 31.15 N ATOM 356 CA VAL A 23 -8.200 3.358 0.588 1.00 74.15 C ATOM 357 C VAL A 23 -8.379 4.336 1.742 1.00 13.13 C ATOM 358 O VAL A 23 -8.791 5.481 1.550 1.00 64.44 O ATOM 359 CB VAL A 23 -7.091 3.846 -0.357 1.00 14.12 C ATOM 360 CG1 VAL A 23 -5.829 4.137 0.418 1.00 21.25 C ATOM 361 CG2 VAL A 23 -6.814 2.811 -1.427 1.00 31.25 C ATOM 0 H VAL A 23 -9.621 3.780 -0.898 1.00 31.15 H new ATOM 0 HA VAL A 23 -7.892 2.392 0.988 1.00 74.15 H new ATOM 0 HB VAL A 23 -7.429 4.765 -0.836 1.00 14.12 H new ATOM 0 HG11 VAL A 23 -5.053 4.482 -0.266 1.00 21.25 H new ATOM 0 HG12 VAL A 23 -6.028 4.910 1.160 1.00 21.25 H new ATOM 0 HG13 VAL A 23 -5.493 3.230 0.920 1.00 21.25 H new ATOM 0 HG21 VAL A 23 -6.026 3.173 -2.088 1.00 31.25 H new ATOM 0 HG22 VAL A 23 -6.496 1.880 -0.959 1.00 31.25 H new ATOM 0 HG23 VAL A 23 -7.721 2.635 -2.006 1.00 31.25 H new ATOM 371 N LYS A 24 -8.062 3.876 2.930 1.00 14.10 N ATOM 372 CA LYS A 24 -8.224 4.651 4.133 1.00 23.12 C ATOM 373 C LYS A 24 -6.989 5.545 4.315 1.00 40.02 C ATOM 374 O LYS A 24 -7.111 6.728 4.638 1.00 61.41 O ATOM 375 CB LYS A 24 -8.415 3.685 5.338 1.00 63.24 C ATOM 376 CG LYS A 24 -9.206 4.248 6.531 1.00 72.10 C ATOM 377 CD LYS A 24 -8.537 5.425 7.184 1.00 3.21 C ATOM 378 CE LYS A 24 -9.387 6.016 8.306 1.00 14.42 C ATOM 379 NZ LYS A 24 -9.651 5.048 9.392 1.00 50.44 N ATOM 0 H LYS A 24 -7.681 2.943 3.088 1.00 14.10 H new ATOM 0 HA LYS A 24 -9.104 5.290 4.069 1.00 23.12 H new ATOM 0 HB2 LYS A 24 -8.921 2.787 4.983 1.00 63.24 H new ATOM 0 HB3 LYS A 24 -7.431 3.377 5.692 1.00 63.24 H new ATOM 0 HG2 LYS A 24 -10.199 4.545 6.193 1.00 72.10 H new ATOM 0 HG3 LYS A 24 -9.344 3.460 7.271 1.00 72.10 H new ATOM 0 HD2 LYS A 24 -7.571 5.117 7.585 1.00 3.21 H new ATOM 0 HD3 LYS A 24 -8.341 6.192 6.435 1.00 3.21 H new ATOM 0 HE2 LYS A 24 -8.881 6.889 8.718 1.00 14.42 H new ATOM 0 HE3 LYS A 24 -10.335 6.362 7.894 1.00 14.42 H new ATOM 0 HZ1 LYS A 24 -10.128 5.531 10.179 1.00 50.44 H new ATOM 0 HZ2 LYS A 24 -10.259 4.283 9.035 1.00 50.44 H new ATOM 0 HZ3 LYS A 24 -8.751 4.647 9.726 1.00 50.44 H new ATOM 393 N HIS A 25 -5.804 4.996 4.075 1.00 31.50 N ATOM 394 CA HIS A 25 -4.591 5.797 4.214 1.00 62.42 C ATOM 395 C HIS A 25 -3.610 5.427 3.124 1.00 65.02 C ATOM 396 O HIS A 25 -3.474 4.240 2.789 1.00 50.32 O ATOM 397 CB HIS A 25 -3.924 5.639 5.633 1.00 63.14 C ATOM 398 CG HIS A 25 -2.967 4.479 5.855 1.00 34.12 C ATOM 399 ND1 HIS A 25 -1.744 4.642 6.441 1.00 33.14 N ATOM 400 CD2 HIS A 25 -3.077 3.162 5.631 1.00 24.30 C ATOM 401 CE1 HIS A 25 -1.163 3.474 6.566 1.00 44.34 C ATOM 402 NE2 HIS A 25 -1.948 2.561 6.087 1.00 64.11 N ATOM 0 H HIS A 25 -5.656 4.028 3.791 1.00 31.50 H new ATOM 0 HA HIS A 25 -4.874 6.845 4.115 1.00 62.42 H new ATOM 0 HB2 HIS A 25 -3.385 6.561 5.851 1.00 63.14 H new ATOM 0 HB3 HIS A 25 -4.724 5.555 6.369 1.00 63.14 H new ATOM 0 HD2 HIS A 25 -3.917 2.665 5.168 1.00 24.30 H new ATOM 0 HE1 HIS A 25 -0.188 3.301 6.998 1.00 44.34 H new ATOM 0 HE2 HIS A 25 -1.751 1.561 6.058 1.00 64.11 H new ATOM 411 N LEU A 26 -2.964 6.409 2.570 1.00 1.21 N ATOM 412 CA LEU A 26 -1.927 6.188 1.591 1.00 24.50 C ATOM 413 C LEU A 26 -0.597 6.274 2.280 1.00 21.23 C ATOM 414 O LEU A 26 -0.343 7.220 3.029 1.00 25.50 O ATOM 415 CB LEU A 26 -1.964 7.227 0.438 1.00 4.21 C ATOM 416 CG LEU A 26 -3.107 7.152 -0.597 1.00 62.51 C ATOM 417 CD1 LEU A 26 -3.111 5.816 -1.314 1.00 31.45 C ATOM 418 CD2 LEU A 26 -4.468 7.471 0.009 1.00 54.33 C ATOM 0 H LEU A 26 -3.138 7.392 2.781 1.00 1.21 H new ATOM 0 HA LEU A 26 -2.088 5.205 1.149 1.00 24.50 H new ATOM 0 HB2 LEU A 26 -1.992 8.219 0.889 1.00 4.21 H new ATOM 0 HB3 LEU A 26 -1.022 7.150 -0.105 1.00 4.21 H new ATOM 0 HG LEU A 26 -2.913 7.928 -1.338 1.00 62.51 H new ATOM 0 HD11 LEU A 26 -3.927 5.793 -2.036 1.00 31.45 H new ATOM 0 HD12 LEU A 26 -2.163 5.679 -1.833 1.00 31.45 H new ATOM 0 HD13 LEU A 26 -3.246 5.014 -0.588 1.00 31.45 H new ATOM 0 HD21 LEU A 26 -5.235 7.404 -0.763 1.00 54.33 H new ATOM 0 HD22 LEU A 26 -4.689 6.758 0.803 1.00 54.33 H new ATOM 0 HD23 LEU A 26 -4.455 8.480 0.421 1.00 54.33 H new ATOM 430 N LYS A 27 0.227 5.306 2.070 1.00 61.44 N ATOM 431 CA LYS A 27 1.541 5.299 2.631 1.00 44.42 C ATOM 432 C LYS A 27 2.481 4.763 1.585 1.00 50.32 C ATOM 433 O LYS A 27 2.270 3.693 1.075 1.00 33.01 O ATOM 434 CB LYS A 27 1.547 4.378 3.869 1.00 72.04 C ATOM 435 CG LYS A 27 2.873 4.302 4.617 1.00 43.45 C ATOM 436 CD LYS A 27 2.764 3.433 5.879 1.00 2.03 C ATOM 437 CE LYS A 27 2.312 2.010 5.559 1.00 43.20 C ATOM 438 NZ LYS A 27 2.314 1.128 6.750 1.00 10.55 N ATOM 0 H LYS A 27 0.010 4.489 1.500 1.00 61.44 H new ATOM 0 HA LYS A 27 1.849 6.300 2.932 1.00 44.42 H new ATOM 0 HB2 LYS A 27 0.778 4.721 4.561 1.00 72.04 H new ATOM 0 HB3 LYS A 27 1.268 3.372 3.555 1.00 72.04 H new ATOM 0 HG2 LYS A 27 3.639 3.893 3.959 1.00 43.45 H new ATOM 0 HG3 LYS A 27 3.193 5.307 4.893 1.00 43.45 H new ATOM 0 HD2 LYS A 27 3.731 3.401 6.382 1.00 2.03 H new ATOM 0 HD3 LYS A 27 2.059 3.890 6.573 1.00 2.03 H new ATOM 0 HE2 LYS A 27 1.308 2.039 5.135 1.00 43.20 H new ATOM 0 HE3 LYS A 27 2.968 1.587 4.798 1.00 43.20 H new ATOM 0 HZ1 LYS A 27 3.046 0.397 6.640 1.00 10.55 H new ATOM 0 HZ2 LYS A 27 2.514 1.693 7.600 1.00 10.55 H new ATOM 0 HZ3 LYS A 27 1.383 0.674 6.847 1.00 10.55 H new ATOM 452 N ILE A 28 3.486 5.490 1.246 1.00 44.44 N ATOM 453 CA ILE A 28 4.446 4.978 0.312 1.00 43.54 C ATOM 454 C ILE A 28 5.764 4.855 1.011 1.00 53.24 C ATOM 455 O ILE A 28 6.261 5.825 1.604 1.00 44.33 O ATOM 456 CB ILE A 28 4.570 5.824 -0.981 1.00 63.22 C ATOM 457 CG1 ILE A 28 3.206 5.906 -1.690 1.00 15.30 C ATOM 458 CG2 ILE A 28 5.605 5.198 -1.909 1.00 44.01 C ATOM 459 CD1 ILE A 28 3.222 6.645 -3.015 1.00 34.30 C ATOM 0 H ILE A 28 3.671 6.431 1.592 1.00 44.44 H new ATOM 0 HA ILE A 28 4.100 4.001 -0.026 1.00 43.54 H new ATOM 0 HB ILE A 28 4.891 6.832 -0.719 1.00 63.22 H new ATOM 0 HG12 ILE A 28 2.838 4.894 -1.859 1.00 15.30 H new ATOM 0 HG13 ILE A 28 2.495 6.396 -1.025 1.00 15.30 H new ATOM 0 HG21 ILE A 28 5.689 5.796 -2.817 1.00 44.01 H new ATOM 0 HG22 ILE A 28 6.571 5.164 -1.406 1.00 44.01 H new ATOM 0 HG23 ILE A 28 5.296 4.186 -2.169 1.00 44.01 H new ATOM 0 HD11 ILE A 28 2.218 6.652 -3.440 1.00 34.30 H new ATOM 0 HD12 ILE A 28 3.555 7.670 -2.856 1.00 34.30 H new ATOM 0 HD13 ILE A 28 3.904 6.145 -3.703 1.00 34.30 H new ATOM 471 N LEU A 29 6.320 3.683 0.969 1.00 63.35 N ATOM 472 CA LEU A 29 7.491 3.400 1.703 1.00 21.32 C ATOM 473 C LEU A 29 8.680 3.123 0.805 1.00 45.03 C ATOM 474 O LEU A 29 8.717 2.142 0.043 1.00 32.11 O ATOM 475 CB LEU A 29 7.237 2.256 2.672 1.00 22.31 C ATOM 476 CG LEU A 29 8.389 1.880 3.585 1.00 4.04 C ATOM 477 CD1 LEU A 29 8.896 3.115 4.333 1.00 42.25 C ATOM 478 CD2 LEU A 29 7.919 0.831 4.572 1.00 11.35 C ATOM 0 H LEU A 29 5.965 2.901 0.419 1.00 63.35 H new ATOM 0 HA LEU A 29 7.748 4.289 2.279 1.00 21.32 H new ATOM 0 HB2 LEU A 29 6.380 2.517 3.293 1.00 22.31 H new ATOM 0 HB3 LEU A 29 6.956 1.375 2.095 1.00 22.31 H new ATOM 0 HG LEU A 29 9.208 1.478 2.988 1.00 4.04 H new ATOM 0 HD11 LEU A 29 9.723 2.832 4.985 1.00 42.25 H new ATOM 0 HD12 LEU A 29 9.239 3.860 3.615 1.00 42.25 H new ATOM 0 HD13 LEU A 29 8.088 3.534 4.933 1.00 42.25 H new ATOM 0 HD21 LEU A 29 8.743 0.557 5.231 1.00 11.35 H new ATOM 0 HD22 LEU A 29 7.097 1.232 5.166 1.00 11.35 H new ATOM 0 HD23 LEU A 29 7.578 -0.051 4.030 1.00 11.35 H new ATOM 490 N ASN A 30 9.646 3.980 0.925 1.00 1.35 N ATOM 491 CA ASN A 30 10.874 3.899 0.178 1.00 20.41 C ATOM 492 C ASN A 30 11.776 3.017 0.994 1.00 21.24 C ATOM 493 O ASN A 30 12.097 3.356 2.141 1.00 0.34 O ATOM 494 CB ASN A 30 11.504 5.297 0.109 1.00 41.54 C ATOM 495 CG ASN A 30 10.529 6.381 -0.299 1.00 13.30 C ATOM 496 OD1 ASN A 30 9.619 6.170 -1.092 1.00 20.00 O ATOM 497 ND2 ASN A 30 10.683 7.536 0.278 1.00 3.30 N ATOM 0 H ASN A 30 9.606 4.777 1.560 1.00 1.35 H new ATOM 0 HA ASN A 30 10.717 3.521 -0.832 1.00 20.41 H new ATOM 0 HB2 ASN A 30 11.924 5.546 1.084 1.00 41.54 H new ATOM 0 HB3 ASN A 30 12.332 5.279 -0.600 1.00 41.54 H new ATOM 0 HD21 ASN A 30 10.036 8.298 0.075 1.00 3.30 H new ATOM 0 HD22 ASN A 30 11.451 7.680 0.934 1.00 3.30 H new ATOM 504 N THR A 31 12.158 1.892 0.485 1.00 73.41 N ATOM 505 CA THR A 31 12.932 1.001 1.270 1.00 42.33 C ATOM 506 C THR A 31 14.360 0.897 0.713 1.00 22.44 C ATOM 507 O THR A 31 14.544 0.628 -0.457 1.00 75.51 O ATOM 508 CB THR A 31 12.211 -0.335 1.331 1.00 63.20 C ATOM 509 OG1 THR A 31 10.897 -0.099 1.867 1.00 14.15 O ATOM 510 CG2 THR A 31 12.913 -1.307 2.217 1.00 71.14 C ATOM 0 H THR A 31 11.948 1.574 -0.461 1.00 73.41 H new ATOM 0 HA THR A 31 13.038 1.372 2.290 1.00 42.33 H new ATOM 0 HB THR A 31 12.176 -0.759 0.327 1.00 63.20 H new ATOM 0 HG1 THR A 31 10.922 -0.183 2.843 1.00 14.15 H new ATOM 0 HG21 THR A 31 12.364 -2.248 2.232 1.00 71.14 H new ATOM 0 HG22 THR A 31 13.921 -1.481 1.840 1.00 71.14 H new ATOM 0 HG23 THR A 31 12.968 -0.903 3.228 1.00 71.14 H new ATOM 518 N PRO A 32 15.382 1.108 1.577 1.00 51.31 N ATOM 519 CA PRO A 32 16.799 1.215 1.162 1.00 51.11 C ATOM 520 C PRO A 32 17.324 0.028 0.353 1.00 30.01 C ATOM 521 O PRO A 32 18.092 0.200 -0.600 1.00 21.21 O ATOM 522 CB PRO A 32 17.562 1.328 2.497 1.00 20.02 C ATOM 523 CG PRO A 32 16.599 0.860 3.533 1.00 25.51 C ATOM 524 CD PRO A 32 15.250 1.258 3.041 1.00 14.53 C ATOM 0 HA PRO A 32 16.929 2.062 0.488 1.00 51.11 H new ATOM 0 HB2 PRO A 32 18.463 0.714 2.490 1.00 20.02 H new ATOM 0 HB3 PRO A 32 17.877 2.354 2.686 1.00 20.02 H new ATOM 0 HG2 PRO A 32 16.663 -0.220 3.668 1.00 25.51 H new ATOM 0 HG3 PRO A 32 16.813 1.315 4.500 1.00 25.51 H new ATOM 0 HD2 PRO A 32 14.466 0.617 3.445 1.00 14.53 H new ATOM 0 HD3 PRO A 32 15.002 2.281 3.323 1.00 14.53 H new ATOM 532 N ASN A 33 16.916 -1.158 0.713 1.00 53.41 N ATOM 533 CA ASN A 33 17.432 -2.351 0.058 1.00 54.30 C ATOM 534 C ASN A 33 16.322 -3.079 -0.671 1.00 31.34 C ATOM 535 O ASN A 33 16.450 -4.262 -1.004 1.00 44.41 O ATOM 536 CB ASN A 33 18.109 -3.291 1.084 1.00 74.25 C ATOM 537 CG ASN A 33 19.237 -2.625 1.852 1.00 44.11 C ATOM 538 OD1 ASN A 33 20.390 -2.621 1.419 1.00 43.11 O ATOM 539 ND2 ASN A 33 18.926 -2.082 3.007 1.00 14.10 N ATOM 0 H ASN A 33 16.233 -1.334 1.450 1.00 53.41 H new ATOM 0 HA ASN A 33 18.181 -2.041 -0.670 1.00 54.30 H new ATOM 0 HB2 ASN A 33 17.359 -3.648 1.790 1.00 74.25 H new ATOM 0 HB3 ASN A 33 18.499 -4.166 0.564 1.00 74.25 H new ATOM 0 HD21 ASN A 33 19.650 -1.640 3.574 1.00 14.10 H new ATOM 0 HD22 ASN A 33 17.961 -2.102 3.337 1.00 14.10 H new ATOM 546 N CYS A 34 15.245 -2.368 -0.940 1.00 15.24 N ATOM 547 CA CYS A 34 14.117 -2.947 -1.616 1.00 13.25 C ATOM 548 C CYS A 34 13.577 -1.951 -2.628 1.00 11.01 C ATOM 549 O CYS A 34 14.061 -0.823 -2.729 1.00 13.41 O ATOM 550 CB CYS A 34 13.006 -3.358 -0.654 1.00 52.11 C ATOM 551 SG CYS A 34 11.855 -4.581 -1.368 1.00 32.41 S ATOM 0 H CYS A 34 15.134 -1.384 -0.696 1.00 15.24 H new ATOM 0 HA CYS A 34 14.460 -3.853 -2.115 1.00 13.25 H new ATOM 0 HB2 CYS A 34 13.452 -3.772 0.250 1.00 52.11 H new ATOM 0 HB3 CYS A 34 12.446 -2.472 -0.356 1.00 52.11 H new ATOM 556 N ALA A 35 12.600 -2.368 -3.370 1.00 71.44 N ATOM 557 CA ALA A 35 11.987 -1.555 -4.375 1.00 14.14 C ATOM 558 C ALA A 35 11.020 -0.574 -3.737 1.00 32.43 C ATOM 559 O ALA A 35 10.984 -0.424 -2.498 1.00 30.13 O ATOM 560 CB ALA A 35 11.270 -2.436 -5.376 1.00 2.34 C ATOM 0 H ALA A 35 12.197 -3.302 -3.293 1.00 71.44 H new ATOM 0 HA ALA A 35 12.757 -0.986 -4.896 1.00 14.14 H new ATOM 0 HB1 ALA A 35 10.804 -1.814 -6.140 1.00 2.34 H new ATOM 0 HB2 ALA A 35 11.986 -3.111 -5.845 1.00 2.34 H new ATOM 0 HB3 ALA A 35 10.503 -3.018 -4.865 1.00 2.34 H new ATOM 566 N LEU A 36 10.253 0.094 -4.545 1.00 61.23 N ATOM 567 CA LEU A 36 9.338 1.059 -4.046 1.00 34.45 C ATOM 568 C LEU A 36 8.029 0.373 -3.703 1.00 31.25 C ATOM 569 O LEU A 36 7.332 -0.154 -4.577 1.00 44.12 O ATOM 570 CB LEU A 36 9.174 2.221 -5.060 1.00 21.11 C ATOM 571 CG LEU A 36 8.357 3.457 -4.614 1.00 22.55 C ATOM 572 CD1 LEU A 36 6.863 3.169 -4.559 1.00 44.05 C ATOM 573 CD2 LEU A 36 8.850 3.923 -3.251 1.00 51.40 C ATOM 0 H LEU A 36 10.248 -0.017 -5.559 1.00 61.23 H new ATOM 0 HA LEU A 36 9.720 1.509 -3.129 1.00 34.45 H new ATOM 0 HB2 LEU A 36 10.170 2.562 -5.343 1.00 21.11 H new ATOM 0 HB3 LEU A 36 8.708 1.818 -5.959 1.00 21.11 H new ATOM 0 HG LEU A 36 8.506 4.243 -5.355 1.00 22.55 H new ATOM 0 HD11 LEU A 36 6.331 4.066 -4.241 1.00 44.05 H new ATOM 0 HD12 LEU A 36 6.513 2.871 -5.547 1.00 44.05 H new ATOM 0 HD13 LEU A 36 6.674 2.364 -3.849 1.00 44.05 H new ATOM 0 HD21 LEU A 36 8.276 4.794 -2.935 1.00 51.40 H new ATOM 0 HD22 LEU A 36 8.723 3.121 -2.524 1.00 51.40 H new ATOM 0 HD23 LEU A 36 9.905 4.189 -3.317 1.00 51.40 H new ATOM 585 N GLN A 37 7.730 0.353 -2.440 1.00 10.13 N ATOM 586 CA GLN A 37 6.537 -0.273 -1.945 1.00 63.55 C ATOM 587 C GLN A 37 5.515 0.743 -1.499 1.00 42.44 C ATOM 588 O GLN A 37 5.801 1.615 -0.686 1.00 54.44 O ATOM 589 CB GLN A 37 6.907 -1.156 -0.791 1.00 22.42 C ATOM 590 CG GLN A 37 7.646 -2.415 -1.187 1.00 73.53 C ATOM 591 CD GLN A 37 8.737 -2.753 -0.222 1.00 25.41 C ATOM 592 OE1 GLN A 37 9.003 -3.903 0.053 1.00 74.53 O ATOM 593 NE2 GLN A 37 9.457 -1.752 0.196 1.00 33.10 N ATOM 0 H GLN A 37 8.311 0.774 -1.715 1.00 10.13 H new ATOM 0 HA GLN A 37 6.089 -0.855 -2.750 1.00 63.55 H new ATOM 0 HB2 GLN A 37 7.526 -0.588 -0.097 1.00 22.42 H new ATOM 0 HB3 GLN A 37 6.000 -1.434 -0.255 1.00 22.42 H new ATOM 0 HG2 GLN A 37 6.942 -3.245 -1.244 1.00 73.53 H new ATOM 0 HG3 GLN A 37 8.070 -2.288 -2.183 1.00 73.53 H new ATOM 0 HE21 GLN A 37 9.200 -0.798 -0.057 1.00 33.10 H new ATOM 0 HE22 GLN A 37 10.278 -1.922 0.777 1.00 33.10 H new ATOM 602 N ILE A 38 4.342 0.632 -2.026 1.00 5.43 N ATOM 603 CA ILE A 38 3.242 1.458 -1.615 1.00 41.04 C ATOM 604 C ILE A 38 2.403 0.620 -0.681 1.00 52.22 C ATOM 605 O ILE A 38 2.266 -0.566 -0.902 1.00 5.33 O ATOM 606 CB ILE A 38 2.386 1.874 -2.832 1.00 43.41 C ATOM 607 CG1 ILE A 38 3.239 2.620 -3.859 1.00 30.21 C ATOM 608 CG2 ILE A 38 1.173 2.715 -2.405 1.00 43.03 C ATOM 609 CD1 ILE A 38 2.502 2.961 -5.129 1.00 42.30 C ATOM 0 H ILE A 38 4.111 -0.038 -2.760 1.00 5.43 H new ATOM 0 HA ILE A 38 3.605 2.367 -1.135 1.00 41.04 H new ATOM 0 HB ILE A 38 2.004 0.966 -3.299 1.00 43.41 H new ATOM 0 HG12 ILE A 38 3.612 3.540 -3.408 1.00 30.21 H new ATOM 0 HG13 ILE A 38 4.108 2.011 -4.107 1.00 30.21 H new ATOM 0 HG21 ILE A 38 0.593 2.990 -3.286 1.00 43.03 H new ATOM 0 HG22 ILE A 38 0.548 2.134 -1.726 1.00 43.03 H new ATOM 0 HG23 ILE A 38 1.516 3.618 -1.900 1.00 43.03 H new ATOM 0 HD11 ILE A 38 3.172 3.489 -5.808 1.00 42.30 H new ATOM 0 HD12 ILE A 38 2.152 2.044 -5.604 1.00 42.30 H new ATOM 0 HD13 ILE A 38 1.648 3.597 -4.895 1.00 42.30 H new ATOM 621 N VAL A 39 1.911 1.197 0.369 1.00 54.34 N ATOM 622 CA VAL A 39 1.072 0.481 1.305 1.00 23.23 C ATOM 623 C VAL A 39 -0.212 1.275 1.559 1.00 44.41 C ATOM 624 O VAL A 39 -0.171 2.473 1.823 1.00 34.41 O ATOM 625 CB VAL A 39 1.799 0.222 2.653 1.00 4.04 C ATOM 626 CG1 VAL A 39 0.932 -0.604 3.589 1.00 34.21 C ATOM 627 CG2 VAL A 39 3.153 -0.453 2.446 1.00 44.22 C ATOM 0 H VAL A 39 2.073 2.175 0.610 1.00 54.34 H new ATOM 0 HA VAL A 39 0.833 -0.486 0.863 1.00 23.23 H new ATOM 0 HB VAL A 39 1.979 1.194 3.113 1.00 4.04 H new ATOM 0 HG11 VAL A 39 1.464 -0.771 4.525 1.00 34.21 H new ATOM 0 HG12 VAL A 39 0.003 -0.071 3.790 1.00 34.21 H new ATOM 0 HG13 VAL A 39 0.706 -1.564 3.124 1.00 34.21 H new ATOM 0 HG21 VAL A 39 3.629 -0.617 3.413 1.00 44.22 H new ATOM 0 HG22 VAL A 39 3.009 -1.410 1.945 1.00 44.22 H new ATOM 0 HG23 VAL A 39 3.788 0.186 1.832 1.00 44.22 H new ATOM 637 N ALA A 40 -1.326 0.622 1.484 1.00 33.41 N ATOM 638 CA ALA A 40 -2.597 1.261 1.699 1.00 22.11 C ATOM 639 C ALA A 40 -3.458 0.399 2.562 1.00 55.13 C ATOM 640 O ALA A 40 -3.387 -0.815 2.496 1.00 3.15 O ATOM 641 CB ALA A 40 -3.282 1.505 0.380 1.00 61.32 C ATOM 0 H ALA A 40 -1.387 -0.374 1.271 1.00 33.41 H new ATOM 0 HA ALA A 40 -2.432 2.217 2.196 1.00 22.11 H new ATOM 0 HB1 ALA A 40 -4.243 1.989 0.553 1.00 61.32 H new ATOM 0 HB2 ALA A 40 -2.658 2.149 -0.240 1.00 61.32 H new ATOM 0 HB3 ALA A 40 -3.441 0.554 -0.129 1.00 61.32 H new ATOM 647 N ARG A 41 -4.247 1.010 3.389 1.00 10.43 N ATOM 648 CA ARG A 41 -5.154 0.254 4.204 1.00 42.12 C ATOM 649 C ARG A 41 -6.521 0.455 3.660 1.00 72.25 C ATOM 650 O ARG A 41 -6.907 1.579 3.405 1.00 72.30 O ATOM 651 CB ARG A 41 -5.099 0.650 5.691 1.00 4.35 C ATOM 652 CG ARG A 41 -5.910 -0.297 6.576 1.00 25.42 C ATOM 653 CD ARG A 41 -5.609 -0.126 8.050 1.00 45.34 C ATOM 654 NE ARG A 41 -5.845 1.242 8.552 1.00 61.44 N ATOM 655 CZ ARG A 41 -6.593 1.556 9.631 1.00 20.42 C ATOM 656 NH1 ARG A 41 -7.311 0.627 10.249 1.00 4.35 N ATOM 657 NH2 ARG A 41 -6.634 2.818 10.068 1.00 22.14 N ATOM 0 H ARG A 41 -4.284 2.021 3.520 1.00 10.43 H new ATOM 0 HA ARG A 41 -4.865 -0.796 4.168 1.00 42.12 H new ATOM 0 HB2 ARG A 41 -4.061 0.656 6.025 1.00 4.35 H new ATOM 0 HB3 ARG A 41 -5.477 1.666 5.808 1.00 4.35 H new ATOM 0 HG2 ARG A 41 -6.973 -0.126 6.405 1.00 25.42 H new ATOM 0 HG3 ARG A 41 -5.702 -1.327 6.285 1.00 25.42 H new ATOM 0 HD2 ARG A 41 -6.223 -0.823 8.620 1.00 45.34 H new ATOM 0 HD3 ARG A 41 -4.569 -0.395 8.232 1.00 45.34 H new ATOM 0 HE ARG A 41 -5.408 2.011 8.043 1.00 61.44 H new ATOM 0 HH11 ARG A 41 -7.301 -0.335 9.910 1.00 4.35 H new ATOM 0 HH12 ARG A 41 -7.873 0.875 11.063 1.00 4.35 H new ATOM 0 HH21 ARG A 41 -6.101 3.542 9.586 1.00 22.14 H new ATOM 0 HH22 ARG A 41 -7.199 3.057 10.883 1.00 22.14 H new ATOM 671 N LEU A 42 -7.221 -0.609 3.453 1.00 72.42 N ATOM 672 CA LEU A 42 -8.558 -0.549 2.921 1.00 22.20 C ATOM 673 C LEU A 42 -9.521 -0.135 4.025 1.00 52.40 C ATOM 674 O LEU A 42 -9.406 -0.599 5.150 1.00 63.05 O ATOM 675 CB LEU A 42 -8.951 -1.909 2.349 1.00 1.33 C ATOM 676 CG LEU A 42 -8.018 -2.476 1.272 1.00 0.20 C ATOM 677 CD1 LEU A 42 -8.470 -3.849 0.844 1.00 24.33 C ATOM 678 CD2 LEU A 42 -7.925 -1.540 0.072 1.00 62.22 C ATOM 0 H LEU A 42 -6.888 -1.554 3.646 1.00 72.42 H new ATOM 0 HA LEU A 42 -8.601 0.187 2.118 1.00 22.20 H new ATOM 0 HB2 LEU A 42 -9.005 -2.625 3.169 1.00 1.33 H new ATOM 0 HB3 LEU A 42 -9.954 -1.829 1.929 1.00 1.33 H new ATOM 0 HG LEU A 42 -7.022 -2.562 1.706 1.00 0.20 H new ATOM 0 HD11 LEU A 42 -7.794 -4.233 0.080 1.00 24.33 H new ATOM 0 HD12 LEU A 42 -8.463 -4.519 1.704 1.00 24.33 H new ATOM 0 HD13 LEU A 42 -9.480 -3.790 0.439 1.00 24.33 H new ATOM 0 HD21 LEU A 42 -7.256 -1.970 -0.674 1.00 62.22 H new ATOM 0 HD22 LEU A 42 -8.916 -1.406 -0.363 1.00 62.22 H new ATOM 0 HD23 LEU A 42 -7.536 -0.574 0.394 1.00 62.22 H new ATOM 690 N LYS A 43 -10.446 0.726 3.693 1.00 74.41 N ATOM 691 CA LYS A 43 -11.399 1.274 4.643 1.00 32.40 C ATOM 692 C LYS A 43 -12.351 0.197 5.152 1.00 15.42 C ATOM 693 O LYS A 43 -12.447 -0.047 6.353 1.00 34.21 O ATOM 694 CB LYS A 43 -12.213 2.416 3.985 1.00 40.10 C ATOM 695 CG LYS A 43 -11.354 3.544 3.452 1.00 74.14 C ATOM 696 CD LYS A 43 -12.144 4.773 3.017 1.00 73.21 C ATOM 697 CE LYS A 43 -13.214 4.451 2.008 1.00 3.22 C ATOM 698 NZ LYS A 43 -13.939 5.665 1.565 1.00 42.02 N ATOM 0 H LYS A 43 -10.567 1.077 2.743 1.00 74.41 H new ATOM 0 HA LYS A 43 -10.837 1.668 5.490 1.00 32.40 H new ATOM 0 HB2 LYS A 43 -12.805 2.004 3.168 1.00 40.10 H new ATOM 0 HB3 LYS A 43 -12.914 2.819 4.716 1.00 40.10 H new ATOM 0 HG2 LYS A 43 -10.640 3.838 4.221 1.00 74.14 H new ATOM 0 HG3 LYS A 43 -10.776 3.177 2.604 1.00 74.14 H new ATOM 0 HD2 LYS A 43 -12.603 5.233 3.892 1.00 73.21 H new ATOM 0 HD3 LYS A 43 -11.460 5.508 2.593 1.00 73.21 H new ATOM 0 HE2 LYS A 43 -12.763 3.962 1.144 1.00 3.22 H new ATOM 0 HE3 LYS A 43 -13.921 3.744 2.442 1.00 3.22 H new ATOM 0 HZ1 LYS A 43 -14.120 5.607 0.543 1.00 42.02 H new ATOM 0 HZ2 LYS A 43 -14.844 5.734 2.073 1.00 42.02 H new ATOM 0 HZ3 LYS A 43 -13.363 6.507 1.768 1.00 42.02 H new ATOM 712 N ASN A 44 -13.021 -0.468 4.227 1.00 61.32 N ATOM 713 CA ASN A 44 -14.044 -1.458 4.580 1.00 64.41 C ATOM 714 C ASN A 44 -13.444 -2.793 5.019 1.00 4.42 C ATOM 715 O ASN A 44 -13.956 -3.443 5.934 1.00 2.24 O ATOM 716 CB ASN A 44 -15.014 -1.671 3.399 1.00 31.10 C ATOM 717 CG ASN A 44 -16.079 -2.753 3.645 1.00 74.11 C ATOM 718 OD1 ASN A 44 -16.527 -2.984 4.770 1.00 35.20 O ATOM 719 ND2 ASN A 44 -16.479 -3.421 2.592 1.00 50.54 N ATOM 0 H ASN A 44 -12.881 -0.346 3.224 1.00 61.32 H new ATOM 0 HA ASN A 44 -14.592 -1.058 5.433 1.00 64.41 H new ATOM 0 HB2 ASN A 44 -15.514 -0.728 3.180 1.00 31.10 H new ATOM 0 HB3 ASN A 44 -14.437 -1.939 2.514 1.00 31.10 H new ATOM 0 HD21 ASN A 44 -17.180 -4.155 2.690 1.00 50.54 H new ATOM 0 HD22 ASN A 44 -16.090 -3.207 1.674 1.00 50.54 H new ATOM 726 N ASN A 45 -12.364 -3.209 4.399 1.00 62.10 N ATOM 727 CA ASN A 45 -11.818 -4.526 4.739 1.00 73.33 C ATOM 728 C ASN A 45 -10.729 -4.433 5.816 1.00 14.51 C ATOM 729 O ASN A 45 -10.362 -5.438 6.419 1.00 64.44 O ATOM 730 CB ASN A 45 -11.307 -5.268 3.490 1.00 63.21 C ATOM 731 CG ASN A 45 -11.087 -6.756 3.736 1.00 24.21 C ATOM 732 OD1 ASN A 45 -11.767 -7.363 4.554 1.00 71.10 O ATOM 733 ND2 ASN A 45 -10.160 -7.350 3.039 1.00 70.43 N ATOM 0 H ASN A 45 -11.855 -2.689 3.684 1.00 62.10 H new ATOM 0 HA ASN A 45 -12.637 -5.111 5.157 1.00 73.33 H new ATOM 0 HB2 ASN A 45 -12.024 -5.141 2.679 1.00 63.21 H new ATOM 0 HB3 ASN A 45 -10.371 -4.816 3.162 1.00 63.21 H new ATOM 0 HD21 ASN A 45 -9.985 -8.347 3.168 1.00 70.43 H new ATOM 0 HD22 ASN A 45 -9.609 -6.818 2.365 1.00 70.43 H new ATOM 740 N ASN A 46 -10.203 -3.210 6.040 1.00 55.30 N ATOM 741 CA ASN A 46 -9.160 -2.923 7.087 1.00 33.22 C ATOM 742 C ASN A 46 -7.843 -3.660 6.780 1.00 14.04 C ATOM 743 O ASN A 46 -6.921 -3.718 7.593 1.00 22.04 O ATOM 744 CB ASN A 46 -9.697 -3.280 8.500 1.00 14.42 C ATOM 745 CG ASN A 46 -8.774 -2.859 9.642 1.00 65.12 C ATOM 746 OD1 ASN A 46 -8.052 -1.867 9.547 1.00 63.21 O ATOM 747 ND2 ASN A 46 -8.791 -3.602 10.719 1.00 72.35 N ATOM 0 H ASN A 46 -10.479 -2.384 5.508 1.00 55.30 H new ATOM 0 HA ASN A 46 -8.942 -1.855 7.069 1.00 33.22 H new ATOM 0 HB2 ASN A 46 -10.668 -2.806 8.638 1.00 14.42 H new ATOM 0 HB3 ASN A 46 -9.857 -4.357 8.555 1.00 14.42 H new ATOM 0 HD21 ASN A 46 -8.194 -3.365 11.511 1.00 72.35 H new ATOM 0 HD22 ASN A 46 -9.401 -4.418 10.766 1.00 72.35 H new ATOM 754 N ARG A 47 -7.749 -4.192 5.598 1.00 10.52 N ATOM 755 CA ARG A 47 -6.557 -4.856 5.191 1.00 53.41 C ATOM 756 C ARG A 47 -5.590 -3.881 4.750 1.00 24.13 C ATOM 757 O ARG A 47 -5.904 -2.974 3.975 1.00 61.23 O ATOM 758 CB ARG A 47 -6.796 -5.839 4.085 1.00 22.34 C ATOM 759 CG ARG A 47 -7.610 -6.995 4.492 1.00 12.31 C ATOM 760 CD ARG A 47 -6.905 -7.906 5.432 1.00 51.33 C ATOM 761 NE ARG A 47 -7.713 -9.090 5.752 1.00 41.24 N ATOM 762 CZ ARG A 47 -7.369 -10.059 6.609 1.00 43.35 C ATOM 763 NH1 ARG A 47 -6.203 -10.015 7.247 1.00 25.11 N ATOM 764 NH2 ARG A 47 -8.192 -11.075 6.816 1.00 63.22 N ATOM 0 H ARG A 47 -8.491 -4.176 4.898 1.00 10.52 H new ATOM 0 HA ARG A 47 -6.186 -5.410 6.053 1.00 53.41 H new ATOM 0 HB2 ARG A 47 -7.291 -5.330 3.258 1.00 22.34 H new ATOM 0 HB3 ARG A 47 -5.836 -6.194 3.712 1.00 22.34 H new ATOM 0 HG2 ARG A 47 -8.527 -6.638 4.961 1.00 12.31 H new ATOM 0 HG3 ARG A 47 -7.903 -7.555 3.604 1.00 12.31 H new ATOM 0 HD2 ARG A 47 -5.958 -8.220 4.993 1.00 51.33 H new ATOM 0 HD3 ARG A 47 -6.668 -7.369 6.350 1.00 51.33 H new ATOM 0 HE ARG A 47 -8.613 -9.182 5.281 1.00 41.24 H new ATOM 0 HH11 ARG A 47 -5.562 -9.238 7.085 1.00 25.11 H new ATOM 0 HH12 ARG A 47 -5.950 -10.758 7.898 1.00 25.11 H new ATOM 0 HH21 ARG A 47 -9.084 -11.117 6.323 1.00 63.22 H new ATOM 0 HH22 ARG A 47 -7.934 -11.816 7.468 1.00 63.22 H new ATOM 778 N GLN A 48 -4.453 -4.020 5.239 1.00 72.24 N ATOM 779 CA GLN A 48 -3.422 -3.209 4.819 1.00 21.12 C ATOM 780 C GLN A 48 -2.700 -3.974 3.746 1.00 42.13 C ATOM 781 O GLN A 48 -2.184 -5.067 3.984 1.00 74.14 O ATOM 782 CB GLN A 48 -2.514 -2.818 5.975 1.00 4.20 C ATOM 783 CG GLN A 48 -1.596 -1.720 5.597 1.00 23.33 C ATOM 784 CD GLN A 48 -0.753 -1.161 6.732 1.00 63.34 C ATOM 785 OE1 GLN A 48 -0.397 0.023 6.724 1.00 52.35 O ATOM 786 NE2 GLN A 48 -0.422 -1.979 7.694 1.00 63.11 N ATOM 0 H GLN A 48 -4.204 -4.707 5.951 1.00 72.24 H new ATOM 0 HA GLN A 48 -3.792 -2.263 4.424 1.00 21.12 H new ATOM 0 HB2 GLN A 48 -3.120 -2.510 6.827 1.00 4.20 H new ATOM 0 HB3 GLN A 48 -1.935 -3.685 6.293 1.00 4.20 H new ATOM 0 HG2 GLN A 48 -0.929 -2.079 4.813 1.00 23.33 H new ATOM 0 HG3 GLN A 48 -2.183 -0.908 5.168 1.00 23.33 H new ATOM 0 HE21 GLN A 48 -0.734 -2.950 7.668 1.00 63.11 H new ATOM 0 HE22 GLN A 48 0.148 -1.647 8.472 1.00 63.11 H new ATOM 795 N VAL A 49 -2.710 -3.434 2.575 1.00 75.43 N ATOM 796 CA VAL A 49 -2.167 -4.086 1.429 1.00 12.25 C ATOM 797 C VAL A 49 -1.075 -3.254 0.841 1.00 52.00 C ATOM 798 O VAL A 49 -0.954 -2.069 1.145 1.00 34.13 O ATOM 799 CB VAL A 49 -3.257 -4.345 0.335 1.00 42.42 C ATOM 800 CG1 VAL A 49 -4.351 -5.253 0.865 1.00 10.45 C ATOM 801 CG2 VAL A 49 -3.861 -3.032 -0.170 1.00 61.02 C ATOM 0 H VAL A 49 -3.102 -2.512 2.382 1.00 75.43 H new ATOM 0 HA VAL A 49 -1.775 -5.049 1.756 1.00 12.25 H new ATOM 0 HB VAL A 49 -2.767 -4.841 -0.503 1.00 42.42 H new ATOM 0 HG11 VAL A 49 -5.096 -5.418 0.087 1.00 10.45 H new ATOM 0 HG12 VAL A 49 -3.919 -6.209 1.162 1.00 10.45 H new ATOM 0 HG13 VAL A 49 -4.825 -4.786 1.728 1.00 10.45 H new ATOM 0 HG21 VAL A 49 -4.614 -3.246 -0.928 1.00 61.02 H new ATOM 0 HG22 VAL A 49 -4.324 -2.501 0.662 1.00 61.02 H new ATOM 0 HG23 VAL A 49 -3.075 -2.413 -0.603 1.00 61.02 H new ATOM 811 N CYS A 50 -0.297 -3.853 0.018 1.00 62.31 N ATOM 812 CA CYS A 50 0.739 -3.153 -0.650 1.00 42.24 C ATOM 813 C CYS A 50 0.229 -2.835 -2.029 1.00 32.12 C ATOM 814 O CYS A 50 -0.613 -3.543 -2.538 1.00 25.44 O ATOM 815 CB CYS A 50 1.973 -4.023 -0.702 1.00 34.33 C ATOM 816 SG CYS A 50 2.381 -4.737 0.939 1.00 71.01 S ATOM 0 H CYS A 50 -0.359 -4.845 -0.213 1.00 62.31 H new ATOM 0 HA CYS A 50 1.011 -2.232 -0.135 1.00 42.24 H new ATOM 0 HB2 CYS A 50 1.818 -4.829 -1.420 1.00 34.33 H new ATOM 0 HB3 CYS A 50 2.817 -3.434 -1.061 1.00 34.33 H new ATOM 821 N ILE A 51 0.687 -1.787 -2.610 1.00 41.30 N ATOM 822 CA ILE A 51 0.197 -1.369 -3.886 1.00 14.40 C ATOM 823 C ILE A 51 1.300 -1.260 -4.916 1.00 53.43 C ATOM 824 O ILE A 51 2.436 -0.872 -4.608 1.00 21.51 O ATOM 825 CB ILE A 51 -0.605 -0.038 -3.784 1.00 45.31 C ATOM 826 CG1 ILE A 51 -1.844 -0.243 -2.927 1.00 23.12 C ATOM 827 CG2 ILE A 51 -0.976 0.512 -5.146 1.00 12.32 C ATOM 828 CD1 ILE A 51 -2.786 0.948 -2.912 1.00 72.11 C ATOM 0 H ILE A 51 1.414 -1.188 -2.219 1.00 41.30 H new ATOM 0 HA ILE A 51 -0.486 -2.147 -4.226 1.00 14.40 H new ATOM 0 HB ILE A 51 0.039 0.703 -3.310 1.00 45.31 H new ATOM 0 HG12 ILE A 51 -2.385 -1.117 -3.291 1.00 23.12 H new ATOM 0 HG13 ILE A 51 -1.535 -0.462 -1.905 1.00 23.12 H new ATOM 0 HG21 ILE A 51 -1.534 1.440 -5.024 1.00 12.32 H new ATOM 0 HG22 ILE A 51 -0.069 0.706 -5.719 1.00 12.32 H new ATOM 0 HG23 ILE A 51 -1.592 -0.214 -5.676 1.00 12.32 H new ATOM 0 HD11 ILE A 51 -3.645 0.725 -2.279 1.00 72.11 H new ATOM 0 HD12 ILE A 51 -2.263 1.820 -2.519 1.00 72.11 H new ATOM 0 HD13 ILE A 51 -3.127 1.155 -3.926 1.00 72.11 H new ATOM 840 N ASP A 52 0.950 -1.646 -6.123 1.00 73.13 N ATOM 841 CA ASP A 52 1.813 -1.571 -7.267 1.00 52.03 C ATOM 842 C ASP A 52 1.945 -0.133 -7.734 1.00 20.34 C ATOM 843 O ASP A 52 0.936 0.551 -7.975 1.00 64.33 O ATOM 844 CB ASP A 52 1.239 -2.428 -8.372 1.00 53.05 C ATOM 845 CG ASP A 52 2.036 -2.376 -9.653 1.00 33.13 C ATOM 846 OD1 ASP A 52 3.042 -3.083 -9.760 1.00 55.22 O ATOM 847 OD2 ASP A 52 1.639 -1.654 -10.582 1.00 31.01 O ATOM 0 H ASP A 52 0.030 -2.031 -6.335 1.00 73.13 H new ATOM 0 HA ASP A 52 2.805 -1.935 -6.999 1.00 52.03 H new ATOM 0 HB2 ASP A 52 1.186 -3.461 -8.029 1.00 53.05 H new ATOM 0 HB3 ASP A 52 0.218 -2.107 -8.576 1.00 53.05 H new ATOM 852 N PRO A 53 3.182 0.345 -7.887 1.00 2.14 N ATOM 853 CA PRO A 53 3.462 1.729 -8.274 1.00 50.34 C ATOM 854 C PRO A 53 3.127 2.048 -9.735 1.00 14.11 C ATOM 855 O PRO A 53 3.419 3.143 -10.217 1.00 54.34 O ATOM 856 CB PRO A 53 4.969 1.867 -8.030 1.00 13.40 C ATOM 857 CG PRO A 53 5.502 0.486 -8.179 1.00 14.35 C ATOM 858 CD PRO A 53 4.427 -0.433 -7.684 1.00 21.32 C ATOM 0 HA PRO A 53 2.846 2.425 -7.704 1.00 50.34 H new ATOM 0 HB2 PRO A 53 5.426 2.548 -8.748 1.00 13.40 H new ATOM 0 HB3 PRO A 53 5.175 2.266 -7.037 1.00 13.40 H new ATOM 0 HG2 PRO A 53 5.747 0.274 -9.220 1.00 14.35 H new ATOM 0 HG3 PRO A 53 6.419 0.358 -7.603 1.00 14.35 H new ATOM 0 HD2 PRO A 53 4.411 -1.369 -8.243 1.00 21.32 H new ATOM 0 HD3 PRO A 53 4.572 -0.691 -6.635 1.00 21.32 H new ATOM 866 N LYS A 54 2.516 1.114 -10.435 1.00 42.53 N ATOM 867 CA LYS A 54 2.166 1.323 -11.817 1.00 53.44 C ATOM 868 C LYS A 54 0.657 1.385 -12.029 1.00 70.10 C ATOM 869 O LYS A 54 0.188 1.429 -13.174 1.00 12.01 O ATOM 870 CB LYS A 54 2.824 0.272 -12.714 1.00 23.33 C ATOM 871 CG LYS A 54 4.364 0.307 -12.759 1.00 50.42 C ATOM 872 CD LYS A 54 4.951 1.408 -13.680 1.00 24.21 C ATOM 873 CE LYS A 54 4.561 2.833 -13.298 1.00 54.24 C ATOM 874 NZ LYS A 54 5.197 3.838 -14.169 1.00 11.31 N ATOM 0 H LYS A 54 2.253 0.201 -10.064 1.00 42.53 H new ATOM 0 HA LYS A 54 2.557 2.299 -12.106 1.00 53.44 H new ATOM 0 HB2 LYS A 54 2.510 -0.716 -12.377 1.00 23.33 H new ATOM 0 HB3 LYS A 54 2.446 0.397 -13.728 1.00 23.33 H new ATOM 0 HG2 LYS A 54 4.742 0.456 -11.748 1.00 50.42 H new ATOM 0 HG3 LYS A 54 4.728 -0.664 -13.095 1.00 50.42 H new ATOM 0 HD2 LYS A 54 6.038 1.329 -13.671 1.00 24.21 H new ATOM 0 HD3 LYS A 54 4.626 1.219 -14.703 1.00 24.21 H new ATOM 0 HE2 LYS A 54 3.478 2.939 -13.355 1.00 54.24 H new ATOM 0 HE3 LYS A 54 4.845 3.020 -12.263 1.00 54.24 H new ATOM 0 HZ1 LYS A 54 4.630 4.710 -14.164 1.00 11.31 H new ATOM 0 HZ2 LYS A 54 6.154 4.045 -13.819 1.00 11.31 H new ATOM 0 HZ3 LYS A 54 5.256 3.469 -15.139 1.00 11.31 H new ATOM 888 N LEU A 55 -0.110 1.400 -10.931 1.00 21.32 N ATOM 889 CA LEU A 55 -1.537 1.597 -11.029 1.00 34.14 C ATOM 890 C LEU A 55 -1.828 2.971 -11.595 1.00 3.44 C ATOM 891 O LEU A 55 -1.117 3.939 -11.299 1.00 71.24 O ATOM 892 CB LEU A 55 -2.223 1.427 -9.681 1.00 65.02 C ATOM 893 CG LEU A 55 -2.406 0.004 -9.140 1.00 24.21 C ATOM 894 CD1 LEU A 55 -3.081 0.056 -7.789 1.00 22.34 C ATOM 895 CD2 LEU A 55 -3.262 -0.817 -10.084 1.00 11.53 C ATOM 0 H LEU A 55 0.241 1.278 -9.981 1.00 21.32 H new ATOM 0 HA LEU A 55 -1.936 0.835 -11.699 1.00 34.14 H new ATOM 0 HB2 LEU A 55 -1.655 1.994 -8.944 1.00 65.02 H new ATOM 0 HB3 LEU A 55 -3.208 1.888 -9.747 1.00 65.02 H new ATOM 0 HG LEU A 55 -1.424 -0.460 -9.050 1.00 24.21 H new ATOM 0 HD11 LEU A 55 -3.210 -0.957 -7.407 1.00 22.34 H new ATOM 0 HD12 LEU A 55 -2.465 0.629 -7.096 1.00 22.34 H new ATOM 0 HD13 LEU A 55 -4.056 0.533 -7.888 1.00 22.34 H new ATOM 0 HD21 LEU A 55 -3.381 -1.824 -9.684 1.00 11.53 H new ATOM 0 HD22 LEU A 55 -4.241 -0.349 -10.187 1.00 11.53 H new ATOM 0 HD23 LEU A 55 -2.780 -0.869 -11.060 1.00 11.53 H new ATOM 907 N LYS A 56 -2.873 3.056 -12.371 1.00 52.42 N ATOM 908 CA LYS A 56 -3.218 4.268 -13.089 1.00 44.31 C ATOM 909 C LYS A 56 -3.605 5.396 -12.161 1.00 34.52 C ATOM 910 O LYS A 56 -3.158 6.531 -12.346 1.00 31.41 O ATOM 911 CB LYS A 56 -4.311 4.005 -14.107 1.00 45.11 C ATOM 912 CG LYS A 56 -3.929 2.956 -15.142 1.00 20.31 C ATOM 913 CD LYS A 56 -5.027 2.739 -16.165 1.00 20.44 C ATOM 914 CE LYS A 56 -5.322 4.008 -16.948 1.00 73.21 C ATOM 915 NZ LYS A 56 -4.132 4.503 -17.667 1.00 11.22 N ATOM 0 H LYS A 56 -3.520 2.283 -12.529 1.00 52.42 H new ATOM 0 HA LYS A 56 -2.321 4.587 -13.620 1.00 44.31 H new ATOM 0 HB2 LYS A 56 -5.212 3.681 -13.587 1.00 45.11 H new ATOM 0 HB3 LYS A 56 -4.555 4.937 -14.617 1.00 45.11 H new ATOM 0 HG2 LYS A 56 -3.016 3.265 -15.651 1.00 20.31 H new ATOM 0 HG3 LYS A 56 -3.711 2.014 -14.639 1.00 20.31 H new ATOM 0 HD2 LYS A 56 -4.732 1.947 -16.853 1.00 20.44 H new ATOM 0 HD3 LYS A 56 -5.933 2.403 -15.661 1.00 20.44 H new ATOM 0 HE2 LYS A 56 -6.123 3.816 -17.662 1.00 73.21 H new ATOM 0 HE3 LYS A 56 -5.681 4.779 -16.267 1.00 73.21 H new ATOM 0 HZ1 LYS A 56 -4.416 5.241 -18.342 1.00 11.22 H new ATOM 0 HZ2 LYS A 56 -3.455 4.900 -16.985 1.00 11.22 H new ATOM 0 HZ3 LYS A 56 -3.685 3.717 -18.181 1.00 11.22 H new ATOM 929 N TRP A 57 -4.408 5.106 -11.150 1.00 12.14 N ATOM 930 CA TRP A 57 -4.791 6.152 -10.210 1.00 2.23 C ATOM 931 C TRP A 57 -3.600 6.510 -9.328 1.00 12.15 C ATOM 932 O TRP A 57 -3.484 7.622 -8.823 1.00 52.54 O ATOM 933 CB TRP A 57 -6.037 5.785 -9.381 1.00 41.14 C ATOM 934 CG TRP A 57 -5.881 4.662 -8.386 1.00 74.32 C ATOM 935 CD1 TRP A 57 -6.077 3.327 -8.596 1.00 3.45 C ATOM 936 CD2 TRP A 57 -5.536 4.798 -7.004 1.00 61.24 C ATOM 937 NE1 TRP A 57 -5.869 2.639 -7.436 1.00 11.44 N ATOM 938 CE2 TRP A 57 -5.541 3.512 -6.445 1.00 3.34 C ATOM 939 CE3 TRP A 57 -5.223 5.886 -6.189 1.00 12.53 C ATOM 940 CZ2 TRP A 57 -5.247 3.280 -5.109 1.00 32.04 C ATOM 941 CZ3 TRP A 57 -4.933 5.657 -4.861 1.00 13.24 C ATOM 942 CH2 TRP A 57 -4.949 4.367 -4.333 1.00 61.35 C ATOM 0 H TRP A 57 -4.799 4.183 -10.960 1.00 12.14 H new ATOM 0 HA TRP A 57 -5.078 7.032 -10.786 1.00 2.23 H new ATOM 0 HB2 TRP A 57 -6.361 6.675 -8.842 1.00 41.14 H new ATOM 0 HB3 TRP A 57 -6.839 5.520 -10.070 1.00 41.14 H new ATOM 0 HD1 TRP A 57 -6.355 2.882 -9.540 1.00 3.45 H new ATOM 0 HE1 TRP A 57 -5.947 1.628 -7.328 1.00 11.44 H new ATOM 0 HE3 TRP A 57 -5.208 6.888 -6.591 1.00 12.53 H new ATOM 0 HZ2 TRP A 57 -5.253 2.281 -4.698 1.00 32.04 H new ATOM 0 HZ3 TRP A 57 -4.689 6.491 -4.219 1.00 13.24 H new ATOM 0 HH2 TRP A 57 -4.721 4.222 -3.287 1.00 61.35 H new ATOM 953 N ILE A 58 -2.700 5.551 -9.180 1.00 30.44 N ATOM 954 CA ILE A 58 -1.470 5.752 -8.458 1.00 5.44 C ATOM 955 C ILE A 58 -0.575 6.715 -9.218 1.00 40.04 C ATOM 956 O ILE A 58 0.104 7.530 -8.618 1.00 64.41 O ATOM 957 CB ILE A 58 -0.742 4.401 -8.175 1.00 2.11 C ATOM 958 CG1 ILE A 58 -1.481 3.588 -7.103 1.00 3.33 C ATOM 959 CG2 ILE A 58 0.726 4.574 -7.821 1.00 63.31 C ATOM 960 CD1 ILE A 58 -1.560 4.272 -5.747 1.00 22.03 C ATOM 0 H ILE A 58 -2.809 4.611 -9.561 1.00 30.44 H new ATOM 0 HA ILE A 58 -1.709 6.190 -7.489 1.00 5.44 H new ATOM 0 HB ILE A 58 -0.764 3.840 -9.109 1.00 2.11 H new ATOM 0 HG12 ILE A 58 -2.492 3.381 -7.453 1.00 3.33 H new ATOM 0 HG13 ILE A 58 -0.982 2.626 -6.984 1.00 3.33 H new ATOM 0 HG21 ILE A 58 1.173 3.597 -7.636 1.00 63.31 H new ATOM 0 HG22 ILE A 58 1.245 5.060 -8.647 1.00 63.31 H new ATOM 0 HG23 ILE A 58 0.814 5.189 -6.925 1.00 63.31 H new ATOM 0 HD11 ILE A 58 -2.097 3.632 -5.047 1.00 22.03 H new ATOM 0 HD12 ILE A 58 -0.553 4.454 -5.372 1.00 22.03 H new ATOM 0 HD13 ILE A 58 -2.087 5.221 -5.848 1.00 22.03 H new ATOM 972 N GLN A 59 -0.614 6.653 -10.543 1.00 4.41 N ATOM 973 CA GLN A 59 0.186 7.558 -11.348 1.00 64.31 C ATOM 974 C GLN A 59 -0.245 8.984 -11.077 1.00 42.03 C ATOM 975 O GLN A 59 0.589 9.878 -10.935 1.00 62.43 O ATOM 976 CB GLN A 59 0.075 7.271 -12.844 1.00 4.02 C ATOM 977 CG GLN A 59 0.431 5.852 -13.270 1.00 10.40 C ATOM 978 CD GLN A 59 1.755 5.377 -12.715 1.00 74.14 C ATOM 979 OE1 GLN A 59 2.818 5.576 -13.308 1.00 75.32 O ATOM 980 NE2 GLN A 59 1.694 4.710 -11.595 1.00 63.35 N ATOM 0 H GLN A 59 -1.183 5.994 -11.074 1.00 4.41 H new ATOM 0 HA GLN A 59 1.228 7.408 -11.066 1.00 64.31 H new ATOM 0 HB2 GLN A 59 -0.946 7.481 -13.161 1.00 4.02 H new ATOM 0 HB3 GLN A 59 0.724 7.965 -13.378 1.00 4.02 H new ATOM 0 HG2 GLN A 59 -0.357 5.173 -12.943 1.00 10.40 H new ATOM 0 HG3 GLN A 59 0.462 5.804 -14.358 1.00 10.40 H new ATOM 0 HE21 GLN A 59 0.795 4.567 -11.135 1.00 63.35 H new ATOM 0 HE22 GLN A 59 2.545 4.332 -11.180 1.00 63.35 H new ATOM 989 N GLU A 60 -1.554 9.175 -10.964 1.00 73.25 N ATOM 990 CA GLU A 60 -2.115 10.483 -10.667 1.00 20.22 C ATOM 991 C GLU A 60 -1.771 10.872 -9.246 1.00 71.55 C ATOM 992 O GLU A 60 -1.522 12.042 -8.954 1.00 44.21 O ATOM 993 CB GLU A 60 -3.626 10.487 -10.834 1.00 32.04 C ATOM 994 CG GLU A 60 -4.102 10.037 -12.191 1.00 64.21 C ATOM 995 CD GLU A 60 -3.462 10.802 -13.318 1.00 61.11 C ATOM 996 OE1 GLU A 60 -3.783 11.994 -13.510 1.00 25.42 O ATOM 997 OE2 GLU A 60 -2.643 10.205 -14.051 1.00 60.12 O ATOM 0 H GLU A 60 -2.248 8.436 -11.075 1.00 73.25 H new ATOM 0 HA GLU A 60 -1.688 11.200 -11.368 1.00 20.22 H new ATOM 0 HB2 GLU A 60 -4.065 9.840 -10.075 1.00 32.04 H new ATOM 0 HB3 GLU A 60 -3.998 11.495 -10.647 1.00 32.04 H new ATOM 0 HG2 GLU A 60 -3.888 8.975 -12.312 1.00 64.21 H new ATOM 0 HG3 GLU A 60 -5.184 10.153 -12.248 1.00 64.21 H new ATOM 1004 N TYR A 61 -1.757 9.881 -8.361 1.00 43.44 N ATOM 1005 CA TYR A 61 -1.405 10.101 -6.983 1.00 65.04 C ATOM 1006 C TYR A 61 0.010 10.651 -6.876 1.00 35.33 C ATOM 1007 O TYR A 61 0.236 11.650 -6.207 1.00 33.42 O ATOM 1008 CB TYR A 61 -1.559 8.823 -6.140 1.00 1.12 C ATOM 1009 CG TYR A 61 -1.237 9.056 -4.687 1.00 65.32 C ATOM 1010 CD1 TYR A 61 -2.142 9.692 -3.866 1.00 62.32 C ATOM 1011 CD2 TYR A 61 -0.019 8.667 -4.144 1.00 75.31 C ATOM 1012 CE1 TYR A 61 -1.850 9.944 -2.552 1.00 60.00 C ATOM 1013 CE2 TYR A 61 0.276 8.909 -2.824 1.00 0.30 C ATOM 1014 CZ TYR A 61 -0.645 9.551 -2.034 1.00 55.43 C ATOM 1015 OH TYR A 61 -0.350 9.820 -0.721 1.00 21.35 O ATOM 0 H TYR A 61 -1.989 8.914 -8.587 1.00 43.44 H new ATOM 0 HA TYR A 61 -2.099 10.839 -6.580 1.00 65.04 H new ATOM 0 HB2 TYR A 61 -2.580 8.452 -6.229 1.00 1.12 H new ATOM 0 HB3 TYR A 61 -0.903 8.048 -6.536 1.00 1.12 H new ATOM 0 HD1 TYR A 61 -3.098 9.997 -4.265 1.00 62.32 H new ATOM 0 HD2 TYR A 61 0.707 8.167 -4.768 1.00 75.31 H new ATOM 0 HE1 TYR A 61 -2.569 10.452 -1.926 1.00 60.00 H new ATOM 0 HE2 TYR A 61 1.224 8.597 -2.412 1.00 0.30 H new ATOM 0 HH TYR A 61 0.542 9.475 -0.509 1.00 21.35 H new ATOM 1025 N LEU A 62 0.957 10.011 -7.555 1.00 31.31 N ATOM 1026 CA LEU A 62 2.338 10.479 -7.541 1.00 5.40 C ATOM 1027 C LEU A 62 2.478 11.798 -8.274 1.00 40.32 C ATOM 1028 O LEU A 62 3.300 12.640 -7.907 1.00 52.13 O ATOM 1029 CB LEU A 62 3.337 9.435 -8.085 1.00 40.25 C ATOM 1030 CG LEU A 62 3.702 8.251 -7.152 1.00 53.21 C ATOM 1031 CD1 LEU A 62 2.527 7.380 -6.822 1.00 30.42 C ATOM 1032 CD2 LEU A 62 4.817 7.437 -7.749 1.00 44.34 C ATOM 0 H LEU A 62 0.796 9.175 -8.117 1.00 31.31 H new ATOM 0 HA LEU A 62 2.595 10.636 -6.493 1.00 5.40 H new ATOM 0 HB2 LEU A 62 2.928 9.024 -9.008 1.00 40.25 H new ATOM 0 HB3 LEU A 62 4.258 9.954 -8.348 1.00 40.25 H new ATOM 0 HG LEU A 62 4.038 8.685 -6.210 1.00 53.21 H new ATOM 0 HD11 LEU A 62 2.847 6.570 -6.166 1.00 30.42 H new ATOM 0 HD12 LEU A 62 1.764 7.974 -6.319 1.00 30.42 H new ATOM 0 HD13 LEU A 62 2.115 6.962 -7.740 1.00 30.42 H new ATOM 0 HD21 LEU A 62 5.061 6.610 -7.082 1.00 44.34 H new ATOM 0 HD22 LEU A 62 4.503 7.043 -8.715 1.00 44.34 H new ATOM 0 HD23 LEU A 62 5.696 8.067 -7.883 1.00 44.34 H new ATOM 1044 N GLU A 63 1.654 11.987 -9.287 1.00 53.13 N ATOM 1045 CA GLU A 63 1.644 13.200 -10.059 1.00 13.24 C ATOM 1046 C GLU A 63 1.260 14.373 -9.123 1.00 10.34 C ATOM 1047 O GLU A 63 1.986 15.380 -9.038 1.00 22.51 O ATOM 1048 CB GLU A 63 0.644 13.013 -11.223 1.00 62.01 C ATOM 1049 CG GLU A 63 0.742 13.984 -12.393 1.00 71.03 C ATOM 1050 CD GLU A 63 0.386 15.401 -12.069 1.00 30.15 C ATOM 1051 OE1 GLU A 63 -0.815 15.695 -11.931 1.00 41.50 O ATOM 1052 OE2 GLU A 63 1.294 16.252 -11.997 1.00 55.12 O ATOM 0 H GLU A 63 0.971 11.294 -9.594 1.00 53.13 H new ATOM 0 HA GLU A 63 2.621 13.428 -10.486 1.00 13.24 H new ATOM 0 HB2 GLU A 63 0.766 12.002 -11.613 1.00 62.01 H new ATOM 0 HB3 GLU A 63 -0.365 13.078 -10.815 1.00 62.01 H new ATOM 0 HG2 GLU A 63 1.760 13.960 -12.781 1.00 71.03 H new ATOM 0 HG3 GLU A 63 0.088 13.634 -13.192 1.00 71.03 H new ATOM 1059 N LYS A 64 0.170 14.209 -8.362 1.00 30.03 N ATOM 1060 CA LYS A 64 -0.241 15.252 -7.436 1.00 2.05 C ATOM 1061 C LYS A 64 0.651 15.295 -6.198 1.00 13.12 C ATOM 1062 O LYS A 64 0.686 16.292 -5.497 1.00 72.12 O ATOM 1063 CB LYS A 64 -1.710 15.163 -7.043 1.00 70.15 C ATOM 1064 CG LYS A 64 -2.102 13.969 -6.225 1.00 55.13 C ATOM 1065 CD LYS A 64 -3.575 14.036 -5.924 1.00 3.31 C ATOM 1066 CE LYS A 64 -4.038 12.875 -5.080 1.00 12.30 C ATOM 1067 NZ LYS A 64 -3.467 12.902 -3.707 1.00 45.35 N ATOM 0 H LYS A 64 -0.426 13.381 -8.373 1.00 30.03 H new ATOM 0 HA LYS A 64 -0.119 16.190 -7.978 1.00 2.05 H new ATOM 0 HB2 LYS A 64 -1.971 16.062 -6.485 1.00 70.15 H new ATOM 0 HB3 LYS A 64 -2.310 15.167 -7.953 1.00 70.15 H new ATOM 0 HG2 LYS A 64 -1.871 13.051 -6.766 1.00 55.13 H new ATOM 0 HG3 LYS A 64 -1.530 13.945 -5.297 1.00 55.13 H new ATOM 0 HD2 LYS A 64 -3.796 14.970 -5.407 1.00 3.31 H new ATOM 0 HD3 LYS A 64 -4.135 14.049 -6.859 1.00 3.31 H new ATOM 0 HE2 LYS A 64 -5.126 12.887 -5.017 1.00 12.30 H new ATOM 0 HE3 LYS A 64 -3.758 11.941 -5.568 1.00 12.30 H new ATOM 0 HZ1 LYS A 64 -2.926 12.030 -3.539 1.00 45.35 H new ATOM 0 HZ2 LYS A 64 -2.838 13.724 -3.609 1.00 45.35 H new ATOM 0 HZ3 LYS A 64 -4.237 12.971 -3.012 1.00 45.35 H new ATOM 1081 N ALA A 65 1.356 14.210 -5.924 1.00 45.20 N ATOM 1082 CA ALA A 65 2.303 14.175 -4.817 1.00 62.10 C ATOM 1083 C ALA A 65 3.496 15.066 -5.117 1.00 13.13 C ATOM 1084 O ALA A 65 3.983 15.772 -4.247 1.00 61.34 O ATOM 1085 CB ALA A 65 2.758 12.754 -4.524 1.00 1.45 C ATOM 0 H ALA A 65 1.292 13.340 -6.452 1.00 45.20 H new ATOM 0 HA ALA A 65 1.797 14.552 -3.928 1.00 62.10 H new ATOM 0 HB1 ALA A 65 3.464 12.762 -3.693 1.00 1.45 H new ATOM 0 HB2 ALA A 65 1.895 12.143 -4.261 1.00 1.45 H new ATOM 0 HB3 ALA A 65 3.242 12.338 -5.407 1.00 1.45 H new ATOM 1091 N LEU A 66 3.946 15.038 -6.363 1.00 71.15 N ATOM 1092 CA LEU A 66 5.060 15.870 -6.788 1.00 44.25 C ATOM 1093 C LEU A 66 4.595 17.294 -7.056 1.00 21.01 C ATOM 1094 O LEU A 66 5.341 18.248 -6.851 1.00 12.31 O ATOM 1095 CB LEU A 66 5.740 15.284 -8.030 1.00 42.22 C ATOM 1096 CG LEU A 66 6.354 13.884 -7.872 1.00 3.21 C ATOM 1097 CD1 LEU A 66 6.960 13.420 -9.183 1.00 64.03 C ATOM 1098 CD2 LEU A 66 7.405 13.872 -6.767 1.00 12.40 C ATOM 0 H LEU A 66 3.556 14.447 -7.097 1.00 71.15 H new ATOM 0 HA LEU A 66 5.791 15.892 -5.980 1.00 44.25 H new ATOM 0 HB2 LEU A 66 5.007 15.248 -8.836 1.00 42.22 H new ATOM 0 HB3 LEU A 66 6.527 15.969 -8.345 1.00 42.22 H new ATOM 0 HG LEU A 66 5.558 13.194 -7.592 1.00 3.21 H new ATOM 0 HD11 LEU A 66 7.390 12.427 -9.054 1.00 64.03 H new ATOM 0 HD12 LEU A 66 6.185 13.383 -9.949 1.00 64.03 H new ATOM 0 HD13 LEU A 66 7.740 14.116 -9.490 1.00 64.03 H new ATOM 0 HD21 LEU A 66 7.825 12.870 -6.675 1.00 12.40 H new ATOM 0 HD22 LEU A 66 8.199 14.577 -7.013 1.00 12.40 H new ATOM 0 HD23 LEU A 66 6.943 14.160 -5.823 1.00 12.40 H new