USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=7 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 24 LYS NZ :NH3+ -142:sc= 1.02 (180deg=0) USER MOD Set 1.2: A 46 ASN : amide:sc= 0.551 K(o=1.6,f=-3.9) USER MOD Set 2.1: A 31 THR OG1 : rot -140:sc= 0.152 USER MOD Set 2.2: A 37 GLN : amide:sc= -0.903 K(o=-0.75,f=1.3) USER MOD Set 3.1: A 25 HIS : no HD1:sc= 0.292 K(o=1,f=-4.7!) USER MOD Set 3.2: A 48 GLN : amide:sc= 0.721 K(o=1,f=-0.45) USER MOD Single : A 16 SER OG : rot 180:sc= 0.00454 USER MOD Single : A 17 HIS : no HD1:sc= -0.067 X(o=-0.067,f=-0.25) USER MOD Single : A 22 ASN : amide:sc= -1.92! C(o=-1.9!,f=-4.2!) USER MOD Single : A 27 LYS NZ :NH3+ 167:sc= -0.0323 (180deg=-0.204) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.089) USER MOD Single : A 33 ASN : amide:sc= -0.407 K(o=-0.41,f=-3.8!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.475 X(o=-0.48,f=0) USER MOD Single : A 45 ASN : amide:sc= -2.99! K(o=-3!,f=-0.45) USER MOD Single : A 54 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0132) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 0.451 K(o=0.45,f=-0.28) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 163:sc= -0.0252 (180deg=-0.284) USER MOD ----------------------------------------------------------------- ATOM 139 N CYS A 9 12.871 -7.223 1.139 1.00 73.50 N ATOM 140 CA CYS A 9 12.052 -6.059 0.967 1.00 53.34 C ATOM 141 C CYS A 9 10.932 -6.102 1.996 1.00 4.45 C ATOM 142 O CYS A 9 10.368 -7.177 2.242 1.00 54.01 O ATOM 143 CB CYS A 9 11.482 -6.003 -0.454 1.00 33.33 C ATOM 144 SG CYS A 9 12.751 -6.145 -1.767 1.00 74.34 S ATOM 0 HA CYS A 9 12.652 -5.161 1.114 1.00 53.34 H new ATOM 0 HB2 CYS A 9 10.756 -6.806 -0.576 1.00 33.33 H new ATOM 0 HB3 CYS A 9 10.943 -5.064 -0.582 1.00 33.33 H new ATOM 149 N PRO A 10 10.615 -4.942 2.629 1.00 23.31 N ATOM 150 CA PRO A 10 9.575 -4.830 3.678 1.00 3.15 C ATOM 151 C PRO A 10 8.251 -5.512 3.319 1.00 25.41 C ATOM 152 O PRO A 10 7.642 -6.178 4.151 1.00 54.32 O ATOM 153 CB PRO A 10 9.379 -3.323 3.795 1.00 35.14 C ATOM 154 CG PRO A 10 10.720 -2.768 3.483 1.00 60.12 C ATOM 155 CD PRO A 10 11.279 -3.637 2.395 1.00 35.15 C ATOM 0 HA PRO A 10 9.884 -5.327 4.598 1.00 3.15 H new ATOM 0 HB2 PRO A 10 8.624 -2.962 3.097 1.00 35.14 H new ATOM 0 HB3 PRO A 10 9.051 -3.038 4.795 1.00 35.14 H new ATOM 0 HG2 PRO A 10 10.648 -1.731 3.156 1.00 60.12 H new ATOM 0 HG3 PRO A 10 11.363 -2.781 4.363 1.00 60.12 H new ATOM 0 HD2 PRO A 10 11.050 -3.241 1.406 1.00 35.15 H new ATOM 0 HD3 PRO A 10 12.364 -3.719 2.463 1.00 35.15 H new ATOM 163 N CYS A 11 7.809 -5.353 2.094 1.00 71.03 N ATOM 164 CA CYS A 11 6.577 -5.966 1.679 1.00 62.24 C ATOM 165 C CYS A 11 6.862 -6.946 0.563 1.00 73.34 C ATOM 166 O CYS A 11 7.833 -6.774 -0.183 1.00 22.02 O ATOM 167 CB CYS A 11 5.546 -4.921 1.236 1.00 25.15 C ATOM 168 SG CYS A 11 3.923 -5.651 0.837 1.00 50.13 S ATOM 0 H CYS A 11 8.283 -4.808 1.374 1.00 71.03 H new ATOM 0 HA CYS A 11 6.147 -6.496 2.529 1.00 62.24 H new ATOM 0 HB2 CYS A 11 5.422 -4.182 2.028 1.00 25.15 H new ATOM 0 HB3 CYS A 11 5.925 -4.391 0.362 1.00 25.15 H new ATOM 173 N ARG A 12 6.039 -7.963 0.448 1.00 62.15 N ATOM 174 CA ARG A 12 6.241 -8.996 -0.538 1.00 1.24 C ATOM 175 C ARG A 12 5.393 -8.733 -1.774 1.00 1.02 C ATOM 176 O ARG A 12 5.914 -8.365 -2.834 1.00 64.34 O ATOM 177 CB ARG A 12 5.871 -10.354 0.048 1.00 63.01 C ATOM 178 CG ARG A 12 6.634 -10.724 1.305 1.00 65.20 C ATOM 179 CD ARG A 12 6.171 -12.061 1.841 1.00 4.42 C ATOM 180 NE ARG A 12 6.385 -13.140 0.874 1.00 13.23 N ATOM 181 CZ ARG A 12 6.089 -14.425 1.066 1.00 30.31 C ATOM 182 NH1 ARG A 12 5.517 -14.822 2.207 1.00 24.21 N ATOM 183 NH2 ARG A 12 6.351 -15.304 0.105 1.00 20.44 N ATOM 0 H ARG A 12 5.214 -8.096 1.033 1.00 62.15 H new ATOM 0 HA ARG A 12 7.293 -8.994 -0.824 1.00 1.24 H new ATOM 0 HB2 ARG A 12 4.804 -10.361 0.270 1.00 63.01 H new ATOM 0 HB3 ARG A 12 6.045 -11.121 -0.707 1.00 63.01 H new ATOM 0 HG2 ARG A 12 7.702 -10.764 1.089 1.00 65.20 H new ATOM 0 HG3 ARG A 12 6.490 -9.954 2.063 1.00 65.20 H new ATOM 0 HD2 ARG A 12 6.707 -12.288 2.763 1.00 4.42 H new ATOM 0 HD3 ARG A 12 5.112 -12.004 2.093 1.00 4.42 H new ATOM 0 HE ARG A 12 6.796 -12.886 -0.024 1.00 13.23 H new ATOM 0 HH11 ARG A 12 5.305 -14.140 2.935 1.00 24.21 H new ATOM 0 HH12 ARG A 12 5.292 -15.807 2.349 1.00 24.21 H new ATOM 0 HH21 ARG A 12 6.775 -14.993 -0.769 1.00 20.44 H new ATOM 0 HH22 ARG A 12 6.129 -16.290 0.241 1.00 20.44 H new ATOM 197 N PHE A 13 4.091 -8.882 -1.615 1.00 62.30 N ATOM 198 CA PHE A 13 3.154 -8.740 -2.706 1.00 50.35 C ATOM 199 C PHE A 13 2.246 -7.545 -2.493 1.00 43.21 C ATOM 200 O PHE A 13 1.898 -7.201 -1.353 1.00 31.51 O ATOM 201 CB PHE A 13 2.344 -10.039 -2.906 1.00 73.13 C ATOM 202 CG PHE A 13 1.627 -10.530 -1.668 1.00 43.22 C ATOM 203 CD1 PHE A 13 0.347 -10.098 -1.364 1.00 14.34 C ATOM 204 CD2 PHE A 13 2.244 -11.427 -0.810 1.00 51.13 C ATOM 205 CE1 PHE A 13 -0.299 -10.546 -0.231 1.00 1.13 C ATOM 206 CE2 PHE A 13 1.602 -11.877 0.321 1.00 32.11 C ATOM 207 CZ PHE A 13 0.330 -11.438 0.610 1.00 64.55 C ATOM 0 H PHE A 13 3.655 -9.106 -0.720 1.00 62.30 H new ATOM 0 HA PHE A 13 3.721 -8.560 -3.619 1.00 50.35 H new ATOM 0 HB2 PHE A 13 1.610 -9.876 -3.695 1.00 73.13 H new ATOM 0 HB3 PHE A 13 3.018 -10.822 -3.254 1.00 73.13 H new ATOM 0 HD1 PHE A 13 -0.151 -9.402 -2.022 1.00 14.34 H new ATOM 0 HD2 PHE A 13 3.241 -11.777 -1.032 1.00 51.13 H new ATOM 0 HE1 PHE A 13 -1.296 -10.198 -0.003 1.00 1.13 H new ATOM 0 HE2 PHE A 13 2.096 -12.574 0.981 1.00 32.11 H new ATOM 0 HZ PHE A 13 -0.175 -11.793 1.496 1.00 64.55 H new ATOM 217 N PHE A 14 1.866 -6.924 -3.571 1.00 51.42 N ATOM 218 CA PHE A 14 1.064 -5.730 -3.531 1.00 31.41 C ATOM 219 C PHE A 14 -0.309 -6.044 -4.071 1.00 3.30 C ATOM 220 O PHE A 14 -0.460 -6.953 -4.896 1.00 34.34 O ATOM 221 CB PHE A 14 1.706 -4.655 -4.403 1.00 33.05 C ATOM 222 CG PHE A 14 3.184 -4.447 -4.175 1.00 64.22 C ATOM 223 CD1 PHE A 14 3.699 -4.311 -2.902 1.00 25.45 C ATOM 224 CD2 PHE A 14 4.055 -4.386 -5.248 1.00 21.34 C ATOM 225 CE1 PHE A 14 5.037 -4.122 -2.701 1.00 12.51 C ATOM 226 CE2 PHE A 14 5.405 -4.193 -5.050 1.00 2.24 C ATOM 227 CZ PHE A 14 5.898 -4.062 -3.775 1.00 5.14 C ATOM 0 H PHE A 14 2.105 -7.233 -4.513 1.00 51.42 H new ATOM 0 HA PHE A 14 0.991 -5.372 -2.504 1.00 31.41 H new ATOM 0 HB2 PHE A 14 1.548 -4.915 -5.450 1.00 33.05 H new ATOM 0 HB3 PHE A 14 1.190 -3.711 -4.228 1.00 33.05 H new ATOM 0 HD1 PHE A 14 3.034 -4.355 -2.052 1.00 25.45 H new ATOM 0 HD2 PHE A 14 3.673 -4.491 -6.253 1.00 21.34 H new ATOM 0 HE1 PHE A 14 5.421 -4.019 -1.697 1.00 12.51 H new ATOM 0 HE2 PHE A 14 6.074 -4.145 -5.896 1.00 2.24 H new ATOM 0 HZ PHE A 14 6.956 -3.913 -3.615 1.00 5.14 H new ATOM 237 N GLU A 15 -1.303 -5.345 -3.604 1.00 13.14 N ATOM 238 CA GLU A 15 -2.621 -5.519 -4.082 1.00 73.45 C ATOM 239 C GLU A 15 -2.668 -4.788 -5.430 1.00 41.50 C ATOM 240 O GLU A 15 -2.361 -3.595 -5.514 1.00 53.41 O ATOM 241 CB GLU A 15 -3.562 -4.912 -3.055 1.00 41.11 C ATOM 242 CG GLU A 15 -4.946 -5.519 -2.981 1.00 0.32 C ATOM 243 CD GLU A 15 -5.810 -5.333 -4.202 1.00 32.34 C ATOM 244 OE1 GLU A 15 -5.615 -6.059 -5.199 1.00 3.13 O ATOM 245 OE2 GLU A 15 -6.729 -4.495 -4.168 1.00 2.21 O ATOM 0 H GLU A 15 -1.209 -4.637 -2.876 1.00 13.14 H new ATOM 0 HA GLU A 15 -2.916 -6.559 -4.223 1.00 73.45 H new ATOM 0 HB2 GLU A 15 -3.098 -4.995 -2.072 1.00 41.11 H new ATOM 0 HB3 GLU A 15 -3.665 -3.848 -3.270 1.00 41.11 H new ATOM 0 HG2 GLU A 15 -4.844 -6.587 -2.791 1.00 0.32 H new ATOM 0 HG3 GLU A 15 -5.465 -5.091 -2.123 1.00 0.32 H new ATOM 252 N SER A 16 -2.996 -5.500 -6.460 1.00 70.21 N ATOM 253 CA SER A 16 -2.915 -4.982 -7.798 1.00 13.01 C ATOM 254 C SER A 16 -4.269 -4.597 -8.403 1.00 52.14 C ATOM 255 O SER A 16 -4.360 -4.290 -9.606 1.00 13.11 O ATOM 256 CB SER A 16 -2.157 -5.988 -8.670 1.00 73.33 C ATOM 257 OG SER A 16 -2.668 -7.312 -8.488 1.00 14.00 O ATOM 0 H SER A 16 -3.330 -6.462 -6.402 1.00 70.21 H new ATOM 0 HA SER A 16 -2.367 -4.040 -7.757 1.00 13.01 H new ATOM 0 HB2 SER A 16 -2.242 -5.702 -9.718 1.00 73.33 H new ATOM 0 HB3 SER A 16 -1.097 -5.966 -8.419 1.00 73.33 H new ATOM 0 HG SER A 16 -2.170 -7.936 -9.056 1.00 14.00 H new ATOM 263 N HIS A 17 -5.310 -4.589 -7.600 1.00 11.25 N ATOM 264 CA HIS A 17 -6.625 -4.206 -8.091 1.00 24.10 C ATOM 265 C HIS A 17 -7.240 -3.181 -7.127 1.00 11.24 C ATOM 266 O HIS A 17 -8.463 -3.098 -6.960 1.00 62.13 O ATOM 267 CB HIS A 17 -7.510 -5.465 -8.208 1.00 42.15 C ATOM 268 CG HIS A 17 -8.757 -5.247 -9.017 1.00 2.10 C ATOM 269 ND1 HIS A 17 -10.010 -5.135 -8.474 1.00 3.02 N ATOM 270 CD2 HIS A 17 -8.920 -5.120 -10.352 1.00 25.51 C ATOM 271 CE1 HIS A 17 -10.884 -4.949 -9.432 1.00 21.42 C ATOM 272 NE2 HIS A 17 -10.251 -4.934 -10.577 1.00 14.40 N ATOM 0 H HIS A 17 -5.278 -4.840 -6.612 1.00 11.25 H new ATOM 0 HA HIS A 17 -6.547 -3.749 -9.078 1.00 24.10 H new ATOM 0 HB2 HIS A 17 -6.928 -6.268 -8.661 1.00 42.15 H new ATOM 0 HB3 HIS A 17 -7.788 -5.798 -7.208 1.00 42.15 H new ATOM 0 HD2 HIS A 17 -8.142 -5.159 -11.100 1.00 25.51 H new ATOM 0 HE1 HIS A 17 -11.949 -4.828 -9.299 1.00 21.42 H new ATOM 0 HE2 HIS A 17 -10.684 -4.804 -11.491 1.00 14.40 H new ATOM 281 N VAL A 18 -6.379 -2.370 -6.530 1.00 15.23 N ATOM 282 CA VAL A 18 -6.812 -1.379 -5.554 1.00 42.14 C ATOM 283 C VAL A 18 -7.550 -0.242 -6.230 1.00 12.03 C ATOM 284 O VAL A 18 -7.173 0.191 -7.323 1.00 4.43 O ATOM 285 CB VAL A 18 -5.637 -0.786 -4.749 1.00 51.30 C ATOM 286 CG1 VAL A 18 -6.145 0.069 -3.589 1.00 34.42 C ATOM 287 CG2 VAL A 18 -4.733 -1.864 -4.242 1.00 5.44 C ATOM 0 H VAL A 18 -5.374 -2.378 -6.704 1.00 15.23 H new ATOM 0 HA VAL A 18 -7.474 -1.905 -4.866 1.00 42.14 H new ATOM 0 HB VAL A 18 -5.065 -0.148 -5.423 1.00 51.30 H new ATOM 0 HG11 VAL A 18 -5.297 0.475 -3.038 1.00 34.42 H new ATOM 0 HG12 VAL A 18 -6.750 0.888 -3.978 1.00 34.42 H new ATOM 0 HG13 VAL A 18 -6.751 -0.545 -2.922 1.00 34.42 H new ATOM 0 HG21 VAL A 18 -3.914 -1.417 -3.678 1.00 5.44 H new ATOM 0 HG22 VAL A 18 -5.296 -2.536 -3.593 1.00 5.44 H new ATOM 0 HG23 VAL A 18 -4.329 -2.426 -5.084 1.00 5.44 H new ATOM 297 N ALA A 19 -8.584 0.222 -5.584 1.00 34.42 N ATOM 298 CA ALA A 19 -9.371 1.317 -6.061 1.00 11.31 C ATOM 299 C ALA A 19 -9.201 2.514 -5.133 1.00 15.35 C ATOM 300 O ALA A 19 -9.096 2.347 -3.917 1.00 41.31 O ATOM 301 CB ALA A 19 -10.826 0.903 -6.097 1.00 13.43 C ATOM 0 H ALA A 19 -8.906 -0.160 -4.695 1.00 34.42 H new ATOM 0 HA ALA A 19 -9.044 1.594 -7.063 1.00 11.31 H new ATOM 0 HB1 ALA A 19 -11.432 1.733 -6.460 1.00 13.43 H new ATOM 0 HB2 ALA A 19 -10.945 0.049 -6.764 1.00 13.43 H new ATOM 0 HB3 ALA A 19 -11.151 0.628 -5.094 1.00 13.43 H new ATOM 307 N ARG A 20 -9.182 3.716 -5.702 1.00 21.04 N ATOM 308 CA ARG A 20 -9.090 4.968 -4.925 1.00 33.03 C ATOM 309 C ARG A 20 -10.287 5.094 -3.965 1.00 3.12 C ATOM 310 O ARG A 20 -10.184 5.673 -2.879 1.00 11.32 O ATOM 311 CB ARG A 20 -9.034 6.190 -5.878 1.00 13.52 C ATOM 312 CG ARG A 20 -9.104 7.555 -5.183 1.00 40.43 C ATOM 313 CD ARG A 20 -7.902 7.829 -4.288 1.00 10.35 C ATOM 314 NE ARG A 20 -8.126 9.013 -3.448 1.00 0.52 N ATOM 315 CZ ARG A 20 -7.182 9.776 -2.875 1.00 63.20 C ATOM 316 NH1 ARG A 20 -5.900 9.656 -3.218 1.00 64.22 N ATOM 317 NH2 ARG A 20 -7.537 10.701 -1.997 1.00 20.42 N ATOM 0 H ARG A 20 -9.229 3.859 -6.711 1.00 21.04 H new ATOM 0 HA ARG A 20 -8.174 4.943 -4.335 1.00 33.03 H new ATOM 0 HB2 ARG A 20 -8.111 6.140 -6.456 1.00 13.52 H new ATOM 0 HB3 ARG A 20 -9.858 6.117 -6.587 1.00 13.52 H new ATOM 0 HG2 ARG A 20 -9.174 8.338 -5.938 1.00 40.43 H new ATOM 0 HG3 ARG A 20 -10.014 7.606 -4.586 1.00 40.43 H new ATOM 0 HD2 ARG A 20 -7.710 6.962 -3.656 1.00 10.35 H new ATOM 0 HD3 ARG A 20 -7.014 7.978 -4.902 1.00 10.35 H new ATOM 0 HE ARG A 20 -9.096 9.282 -3.284 1.00 0.52 H new ATOM 0 HH11 ARG A 20 -5.623 8.976 -3.926 1.00 64.22 H new ATOM 0 HH12 ARG A 20 -5.196 10.244 -2.772 1.00 64.22 H new ATOM 0 HH21 ARG A 20 -8.521 10.829 -1.761 1.00 20.42 H new ATOM 0 HH22 ARG A 20 -6.827 11.285 -1.557 1.00 20.42 H new ATOM 331 N ALA A 21 -11.400 4.525 -4.360 1.00 4.20 N ATOM 332 CA ALA A 21 -12.603 4.553 -3.555 1.00 61.03 C ATOM 333 C ALA A 21 -12.495 3.620 -2.346 1.00 72.35 C ATOM 334 O ALA A 21 -13.300 3.697 -1.429 1.00 1.30 O ATOM 335 CB ALA A 21 -13.809 4.181 -4.401 1.00 52.03 C ATOM 0 H ALA A 21 -11.500 4.030 -5.246 1.00 4.20 H new ATOM 0 HA ALA A 21 -12.728 5.569 -3.179 1.00 61.03 H new ATOM 0 HB1 ALA A 21 -14.708 4.206 -3.784 1.00 52.03 H new ATOM 0 HB2 ALA A 21 -13.912 4.892 -5.221 1.00 52.03 H new ATOM 0 HB3 ALA A 21 -13.674 3.178 -4.806 1.00 52.03 H new ATOM 341 N ASN A 22 -11.493 2.753 -2.335 1.00 14.24 N ATOM 342 CA ASN A 22 -11.362 1.796 -1.255 1.00 3.42 C ATOM 343 C ASN A 22 -10.092 2.051 -0.435 1.00 50.35 C ATOM 344 O ASN A 22 -9.779 1.309 0.468 1.00 62.21 O ATOM 345 CB ASN A 22 -11.357 0.370 -1.807 1.00 3.40 C ATOM 346 CG ASN A 22 -11.516 -0.692 -0.720 1.00 31.33 C ATOM 347 OD1 ASN A 22 -12.183 -0.480 0.310 1.00 43.41 O ATOM 348 ND2 ASN A 22 -10.881 -1.799 -0.908 1.00 32.21 N ATOM 0 H ASN A 22 -10.770 2.695 -3.052 1.00 14.24 H new ATOM 0 HA ASN A 22 -12.220 1.918 -0.594 1.00 3.42 H new ATOM 0 HB2 ASN A 22 -12.164 0.264 -2.532 1.00 3.40 H new ATOM 0 HB3 ASN A 22 -10.423 0.197 -2.342 1.00 3.40 H new ATOM 0 HD21 ASN A 22 -10.916 -2.533 -0.201 1.00 32.21 H new ATOM 0 HD22 ASN A 22 -10.344 -1.940 -1.764 1.00 32.21 H new ATOM 355 N VAL A 23 -9.381 3.115 -0.729 1.00 33.30 N ATOM 356 CA VAL A 23 -8.165 3.406 0.018 1.00 32.40 C ATOM 357 C VAL A 23 -8.443 4.351 1.203 1.00 25.30 C ATOM 358 O VAL A 23 -8.821 5.512 1.035 1.00 42.23 O ATOM 359 CB VAL A 23 -7.013 3.933 -0.880 1.00 32.30 C ATOM 360 CG1 VAL A 23 -7.357 5.241 -1.570 1.00 55.14 C ATOM 361 CG2 VAL A 23 -5.749 4.058 -0.074 1.00 12.43 C ATOM 0 H VAL A 23 -9.611 3.785 -1.463 1.00 33.30 H new ATOM 0 HA VAL A 23 -7.820 2.455 0.425 1.00 32.40 H new ATOM 0 HB VAL A 23 -6.858 3.204 -1.675 1.00 32.30 H new ATOM 0 HG11 VAL A 23 -6.515 5.561 -2.184 1.00 55.14 H new ATOM 0 HG12 VAL A 23 -8.234 5.099 -2.202 1.00 55.14 H new ATOM 0 HG13 VAL A 23 -7.570 6.003 -0.820 1.00 55.14 H new ATOM 0 HG21 VAL A 23 -4.946 4.428 -0.711 1.00 12.43 H new ATOM 0 HG22 VAL A 23 -5.910 4.755 0.749 1.00 12.43 H new ATOM 0 HG23 VAL A 23 -5.474 3.082 0.326 1.00 12.43 H new ATOM 371 N LYS A 24 -8.268 3.823 2.381 1.00 62.52 N ATOM 372 CA LYS A 24 -8.526 4.523 3.613 1.00 25.43 C ATOM 373 C LYS A 24 -7.338 5.405 3.980 1.00 34.44 C ATOM 374 O LYS A 24 -7.514 6.528 4.451 1.00 41.45 O ATOM 375 CB LYS A 24 -8.801 3.500 4.702 1.00 64.12 C ATOM 376 CG LYS A 24 -9.342 4.081 5.965 1.00 73.31 C ATOM 377 CD LYS A 24 -9.628 2.997 6.966 1.00 11.54 C ATOM 378 CE LYS A 24 -10.231 3.584 8.204 1.00 51.41 C ATOM 379 NZ LYS A 24 -10.482 2.550 9.232 1.00 74.22 N ATOM 0 H LYS A 24 -7.933 2.869 2.518 1.00 62.52 H new ATOM 0 HA LYS A 24 -9.394 5.172 3.499 1.00 25.43 H new ATOM 0 HB2 LYS A 24 -9.509 2.763 4.322 1.00 64.12 H new ATOM 0 HB3 LYS A 24 -7.877 2.968 4.927 1.00 64.12 H new ATOM 0 HG2 LYS A 24 -8.626 4.789 6.382 1.00 73.31 H new ATOM 0 HG3 LYS A 24 -10.255 4.638 5.754 1.00 73.31 H new ATOM 0 HD2 LYS A 24 -10.308 2.263 6.534 1.00 11.54 H new ATOM 0 HD3 LYS A 24 -8.707 2.470 7.216 1.00 11.54 H new ATOM 0 HE2 LYS A 24 -9.564 4.345 8.608 1.00 51.41 H new ATOM 0 HE3 LYS A 24 -11.167 4.082 7.952 1.00 51.41 H new ATOM 0 HZ1 LYS A 24 -11.376 2.757 9.721 1.00 74.22 H new ATOM 0 HZ2 LYS A 24 -10.544 1.617 8.778 1.00 74.22 H new ATOM 0 HZ3 LYS A 24 -9.703 2.549 9.921 1.00 74.22 H new ATOM 393 N HIS A 25 -6.126 4.908 3.763 1.00 34.22 N ATOM 394 CA HIS A 25 -4.942 5.724 4.012 1.00 62.32 C ATOM 395 C HIS A 25 -3.765 5.239 3.206 1.00 12.32 C ATOM 396 O HIS A 25 -3.670 4.048 2.916 1.00 31.43 O ATOM 397 CB HIS A 25 -4.563 5.865 5.532 1.00 64.32 C ATOM 398 CG HIS A 25 -3.931 4.695 6.293 1.00 53.12 C ATOM 399 ND1 HIS A 25 -3.664 4.781 7.639 1.00 62.12 N ATOM 400 CD2 HIS A 25 -3.427 3.488 5.906 1.00 51.31 C ATOM 401 CE1 HIS A 25 -3.028 3.710 8.042 1.00 14.44 C ATOM 402 NE2 HIS A 25 -2.873 2.904 7.016 1.00 2.24 N ATOM 0 H HIS A 25 -5.938 3.965 3.423 1.00 34.22 H new ATOM 0 HA HIS A 25 -5.209 6.728 3.681 1.00 62.32 H new ATOM 0 HB2 HIS A 25 -3.878 6.709 5.615 1.00 64.32 H new ATOM 0 HB3 HIS A 25 -5.473 6.140 6.065 1.00 64.32 H new ATOM 0 HD2 HIS A 25 -3.458 3.070 4.911 1.00 51.31 H new ATOM 0 HE1 HIS A 25 -2.688 3.521 9.049 1.00 14.44 H new ATOM 0 HE2 HIS A 25 -2.415 1.993 7.041 1.00 2.24 H new ATOM 411 N LEU A 26 -2.897 6.153 2.841 1.00 13.53 N ATOM 412 CA LEU A 26 -1.675 5.824 2.138 1.00 10.20 C ATOM 413 C LEU A 26 -0.498 6.070 3.040 1.00 12.12 C ATOM 414 O LEU A 26 -0.383 7.140 3.655 1.00 42.53 O ATOM 415 CB LEU A 26 -1.467 6.658 0.841 1.00 11.12 C ATOM 416 CG LEU A 26 -2.400 6.424 -0.362 1.00 10.44 C ATOM 417 CD1 LEU A 26 -2.387 4.971 -0.803 1.00 61.05 C ATOM 418 CD2 LEU A 26 -3.809 6.931 -0.108 1.00 32.13 C ATOM 0 H LEU A 26 -3.017 7.149 3.023 1.00 13.53 H new ATOM 0 HA LEU A 26 -1.757 4.775 1.853 1.00 10.20 H new ATOM 0 HB2 LEU A 26 -1.541 7.711 1.113 1.00 11.12 H new ATOM 0 HB3 LEU A 26 -0.445 6.487 0.502 1.00 11.12 H new ATOM 0 HG LEU A 26 -2.006 7.016 -1.188 1.00 10.44 H new ATOM 0 HD11 LEU A 26 -3.056 4.843 -1.654 1.00 61.05 H new ATOM 0 HD12 LEU A 26 -1.375 4.687 -1.092 1.00 61.05 H new ATOM 0 HD13 LEU A 26 -2.720 4.338 0.019 1.00 61.05 H new ATOM 0 HD21 LEU A 26 -4.427 6.743 -0.986 1.00 32.13 H new ATOM 0 HD22 LEU A 26 -4.233 6.413 0.752 1.00 32.13 H new ATOM 0 HD23 LEU A 26 -3.780 8.002 0.092 1.00 32.13 H new ATOM 430 N LYS A 27 0.340 5.102 3.137 1.00 72.14 N ATOM 431 CA LYS A 27 1.576 5.211 3.845 1.00 1.02 C ATOM 432 C LYS A 27 2.593 4.528 2.966 1.00 14.20 C ATOM 433 O LYS A 27 2.430 3.381 2.630 1.00 73.43 O ATOM 434 CB LYS A 27 1.451 4.497 5.202 1.00 44.13 C ATOM 435 CG LYS A 27 2.671 4.607 6.097 1.00 41.31 C ATOM 436 CD LYS A 27 2.473 3.856 7.408 1.00 53.22 C ATOM 437 CE LYS A 27 2.315 2.352 7.186 1.00 50.13 C ATOM 438 NZ LYS A 27 3.526 1.759 6.570 1.00 53.12 N ATOM 0 H LYS A 27 0.186 4.185 2.717 1.00 72.14 H new ATOM 0 HA LYS A 27 1.859 6.244 4.049 1.00 1.02 H new ATOM 0 HB2 LYS A 27 0.591 4.905 5.733 1.00 44.13 H new ATOM 0 HB3 LYS A 27 1.244 3.442 5.023 1.00 44.13 H new ATOM 0 HG2 LYS A 27 3.542 4.209 5.577 1.00 41.31 H new ATOM 0 HG3 LYS A 27 2.877 5.657 6.306 1.00 41.31 H new ATOM 0 HD2 LYS A 27 3.325 4.039 8.063 1.00 53.22 H new ATOM 0 HD3 LYS A 27 1.590 4.242 7.918 1.00 53.22 H new ATOM 0 HE2 LYS A 27 2.114 1.862 8.139 1.00 50.13 H new ATOM 0 HE3 LYS A 27 1.453 2.167 6.545 1.00 50.13 H new ATOM 0 HZ1 LYS A 27 3.476 0.722 6.635 1.00 53.12 H new ATOM 0 HZ2 LYS A 27 3.581 2.041 5.571 1.00 53.12 H new ATOM 0 HZ3 LYS A 27 4.372 2.097 7.072 1.00 53.12 H new ATOM 452 N ILE A 28 3.619 5.207 2.593 1.00 51.22 N ATOM 453 CA ILE A 28 4.530 4.657 1.621 1.00 43.02 C ATOM 454 C ILE A 28 5.925 4.422 2.201 1.00 11.22 C ATOM 455 O ILE A 28 6.455 5.259 2.937 1.00 51.43 O ATOM 456 CB ILE A 28 4.565 5.530 0.327 1.00 51.03 C ATOM 457 CG1 ILE A 28 3.145 5.626 -0.273 1.00 73.20 C ATOM 458 CG2 ILE A 28 5.504 4.938 -0.686 1.00 12.12 C ATOM 459 CD1 ILE A 28 3.050 6.365 -1.604 1.00 21.44 C ATOM 0 H ILE A 28 3.858 6.138 2.935 1.00 51.22 H new ATOM 0 HA ILE A 28 4.152 3.674 1.340 1.00 43.02 H new ATOM 0 HB ILE A 28 4.920 6.527 0.589 1.00 51.03 H new ATOM 0 HG12 ILE A 28 2.756 4.617 -0.408 1.00 73.20 H new ATOM 0 HG13 ILE A 28 2.496 6.124 0.448 1.00 73.20 H new ATOM 0 HG21 ILE A 28 5.514 5.561 -1.580 1.00 12.12 H new ATOM 0 HG22 ILE A 28 6.509 4.889 -0.266 1.00 12.12 H new ATOM 0 HG23 ILE A 28 5.171 3.934 -0.947 1.00 12.12 H new ATOM 0 HD11 ILE A 28 2.013 6.377 -1.940 1.00 21.44 H new ATOM 0 HD12 ILE A 28 3.403 7.389 -1.478 1.00 21.44 H new ATOM 0 HD13 ILE A 28 3.666 5.858 -2.346 1.00 21.44 H new ATOM 471 N LEU A 29 6.487 3.267 1.879 1.00 23.25 N ATOM 472 CA LEU A 29 7.774 2.844 2.365 1.00 24.22 C ATOM 473 C LEU A 29 8.764 2.867 1.187 1.00 74.04 C ATOM 474 O LEU A 29 8.627 2.111 0.217 1.00 60.30 O ATOM 475 CB LEU A 29 7.635 1.408 2.951 1.00 24.23 C ATOM 476 CG LEU A 29 8.797 0.825 3.809 1.00 3.42 C ATOM 477 CD1 LEU A 29 10.101 0.725 3.054 1.00 10.22 C ATOM 478 CD2 LEU A 29 8.978 1.610 5.096 1.00 54.33 C ATOM 0 H LEU A 29 6.044 2.589 1.259 1.00 23.25 H new ATOM 0 HA LEU A 29 8.141 3.506 3.149 1.00 24.22 H new ATOM 0 HB2 LEU A 29 6.733 1.388 3.563 1.00 24.23 H new ATOM 0 HB3 LEU A 29 7.469 0.727 2.116 1.00 24.23 H new ATOM 0 HG LEU A 29 8.504 -0.195 4.060 1.00 3.42 H new ATOM 0 HD11 LEU A 29 10.869 0.312 3.708 1.00 10.22 H new ATOM 0 HD12 LEU A 29 9.972 0.074 2.189 1.00 10.22 H new ATOM 0 HD13 LEU A 29 10.405 1.717 2.719 1.00 10.22 H new ATOM 0 HD21 LEU A 29 9.796 1.179 5.673 1.00 54.33 H new ATOM 0 HD22 LEU A 29 9.209 2.649 4.859 1.00 54.33 H new ATOM 0 HD23 LEU A 29 8.059 1.567 5.681 1.00 54.33 H new ATOM 490 N ASN A 30 9.743 3.710 1.295 1.00 65.53 N ATOM 491 CA ASN A 30 10.753 3.891 0.261 1.00 3.14 C ATOM 492 C ASN A 30 11.929 2.978 0.565 1.00 11.42 C ATOM 493 O ASN A 30 12.494 3.065 1.650 1.00 42.22 O ATOM 494 CB ASN A 30 11.259 5.353 0.282 1.00 4.10 C ATOM 495 CG ASN A 30 10.164 6.396 0.086 1.00 1.13 C ATOM 496 OD1 ASN A 30 9.866 6.809 -1.037 1.00 43.10 O ATOM 497 ND2 ASN A 30 9.566 6.837 1.180 1.00 62.34 N ATOM 0 H ASN A 30 9.878 4.308 2.110 1.00 65.53 H new ATOM 0 HA ASN A 30 10.323 3.659 -0.713 1.00 3.14 H new ATOM 0 HB2 ASN A 30 11.757 5.540 1.233 1.00 4.10 H new ATOM 0 HB3 ASN A 30 12.008 5.478 -0.500 1.00 4.10 H new ATOM 0 HD21 ASN A 30 8.832 7.542 1.111 1.00 62.34 H new ATOM 0 HD22 ASN A 30 9.839 6.472 2.093 1.00 62.34 H new ATOM 504 N THR A 31 12.294 2.082 -0.344 1.00 71.14 N ATOM 505 CA THR A 31 13.437 1.237 -0.098 1.00 24.21 C ATOM 506 C THR A 31 14.533 1.537 -1.170 1.00 11.53 C ATOM 507 O THR A 31 14.200 1.775 -2.323 1.00 54.41 O ATOM 508 CB THR A 31 12.989 -0.231 -0.153 1.00 4.13 C ATOM 509 OG1 THR A 31 11.790 -0.358 0.604 1.00 2.54 O ATOM 510 CG2 THR A 31 14.016 -1.134 0.487 1.00 41.44 C ATOM 0 H THR A 31 11.823 1.929 -1.236 1.00 71.14 H new ATOM 0 HA THR A 31 13.859 1.434 0.887 1.00 24.21 H new ATOM 0 HB THR A 31 12.852 -0.514 -1.197 1.00 4.13 H new ATOM 0 HG1 THR A 31 11.812 -1.195 1.113 1.00 2.54 H new ATOM 0 HG21 THR A 31 13.674 -2.168 0.435 1.00 41.44 H new ATOM 0 HG22 THR A 31 14.965 -1.038 -0.041 1.00 41.44 H new ATOM 0 HG23 THR A 31 14.151 -0.849 1.530 1.00 41.44 H new ATOM 518 N PRO A 32 15.849 1.545 -0.797 1.00 25.44 N ATOM 519 CA PRO A 32 16.957 1.915 -1.727 1.00 63.32 C ATOM 520 C PRO A 32 17.254 0.830 -2.757 1.00 4.23 C ATOM 521 O PRO A 32 17.626 1.099 -3.902 1.00 75.33 O ATOM 522 CB PRO A 32 18.174 2.009 -0.766 1.00 1.34 C ATOM 523 CG PRO A 32 17.582 2.093 0.595 1.00 21.20 C ATOM 524 CD PRO A 32 16.390 1.220 0.536 1.00 35.30 C ATOM 0 HA PRO A 32 16.721 2.815 -2.294 1.00 63.32 H new ATOM 0 HB2 PRO A 32 18.821 1.137 -0.862 1.00 1.34 H new ATOM 0 HB3 PRO A 32 18.784 2.885 -0.986 1.00 1.34 H new ATOM 0 HG2 PRO A 32 18.285 1.753 1.355 1.00 21.20 H new ATOM 0 HG3 PRO A 32 17.311 3.118 0.847 1.00 21.20 H new ATOM 0 HD2 PRO A 32 16.650 0.165 0.627 1.00 35.30 H new ATOM 0 HD3 PRO A 32 15.679 1.443 1.332 1.00 35.30 H new ATOM 532 N ASN A 33 17.078 -0.372 -2.330 1.00 60.25 N ATOM 533 CA ASN A 33 17.466 -1.564 -3.064 1.00 74.51 C ATOM 534 C ASN A 33 16.261 -2.408 -3.468 1.00 14.11 C ATOM 535 O ASN A 33 16.384 -3.398 -4.185 1.00 74.43 O ATOM 536 CB ASN A 33 18.450 -2.322 -2.171 1.00 12.33 C ATOM 537 CG ASN A 33 17.914 -2.449 -0.748 1.00 62.12 C ATOM 538 OD1 ASN A 33 16.724 -2.664 -0.528 1.00 22.12 O ATOM 539 ND2 ASN A 33 18.753 -2.180 0.214 1.00 74.45 N ATOM 0 H ASN A 33 16.646 -0.578 -1.429 1.00 60.25 H new ATOM 0 HA ASN A 33 17.941 -1.302 -4.010 1.00 74.51 H new ATOM 0 HB2 ASN A 33 18.631 -3.314 -2.585 1.00 12.33 H new ATOM 0 HB3 ASN A 33 19.408 -1.802 -2.157 1.00 12.33 H new ATOM 0 HD21 ASN A 33 18.427 -2.144 1.180 1.00 74.45 H new ATOM 0 HD22 ASN A 33 19.735 -2.006 0.000 1.00 74.45 H new ATOM 546 N CYS A 34 15.118 -2.001 -3.010 1.00 10.21 N ATOM 547 CA CYS A 34 13.865 -2.597 -3.325 1.00 31.52 C ATOM 548 C CYS A 34 12.996 -1.547 -3.939 1.00 52.41 C ATOM 549 O CYS A 34 13.417 -0.399 -4.056 1.00 64.04 O ATOM 550 CB CYS A 34 13.202 -3.190 -2.100 1.00 41.33 C ATOM 551 SG CYS A 34 14.044 -4.629 -1.388 1.00 52.53 S ATOM 0 H CYS A 34 15.034 -1.206 -2.376 1.00 10.21 H new ATOM 0 HA CYS A 34 14.021 -3.419 -4.023 1.00 31.52 H new ATOM 0 HB2 CYS A 34 13.129 -2.416 -1.335 1.00 41.33 H new ATOM 0 HB3 CYS A 34 12.183 -3.477 -2.361 1.00 41.33 H new ATOM 556 N ALA A 35 11.830 -1.920 -4.358 1.00 25.34 N ATOM 557 CA ALA A 35 10.924 -1.007 -5.001 1.00 34.04 C ATOM 558 C ALA A 35 10.323 -0.041 -4.001 1.00 55.34 C ATOM 559 O ALA A 35 10.692 -0.013 -2.809 1.00 41.11 O ATOM 560 CB ALA A 35 9.814 -1.779 -5.692 1.00 22.21 C ATOM 0 H ALA A 35 11.472 -2.871 -4.266 1.00 25.34 H new ATOM 0 HA ALA A 35 11.487 -0.435 -5.739 1.00 34.04 H new ATOM 0 HB1 ALA A 35 9.132 -1.080 -6.177 1.00 22.21 H new ATOM 0 HB2 ALA A 35 10.245 -2.444 -6.441 1.00 22.21 H new ATOM 0 HB3 ALA A 35 9.267 -2.368 -4.955 1.00 22.21 H new ATOM 566 N LEU A 36 9.426 0.740 -4.483 1.00 73.33 N ATOM 567 CA LEU A 36 8.715 1.660 -3.691 1.00 20.11 C ATOM 568 C LEU A 36 7.448 0.949 -3.204 1.00 24.35 C ATOM 569 O LEU A 36 6.507 0.748 -3.969 1.00 10.31 O ATOM 570 CB LEU A 36 8.440 2.919 -4.577 1.00 33.12 C ATOM 571 CG LEU A 36 7.734 4.144 -3.981 1.00 31.24 C ATOM 572 CD1 LEU A 36 6.254 3.911 -3.790 1.00 52.41 C ATOM 573 CD2 LEU A 36 8.391 4.541 -2.677 1.00 70.10 C ATOM 0 H LEU A 36 9.163 0.753 -5.468 1.00 73.33 H new ATOM 0 HA LEU A 36 9.256 2.000 -2.808 1.00 20.11 H new ATOM 0 HB2 LEU A 36 9.401 3.257 -4.965 1.00 33.12 H new ATOM 0 HB3 LEU A 36 7.849 2.590 -5.432 1.00 33.12 H new ATOM 0 HG LEU A 36 7.836 4.963 -4.693 1.00 31.24 H new ATOM 0 HD11 LEU A 36 5.797 4.805 -3.366 1.00 52.41 H new ATOM 0 HD12 LEU A 36 5.793 3.690 -4.753 1.00 52.41 H new ATOM 0 HD13 LEU A 36 6.102 3.070 -3.113 1.00 52.41 H new ATOM 0 HD21 LEU A 36 7.882 5.411 -2.263 1.00 70.10 H new ATOM 0 HD22 LEU A 36 8.327 3.713 -1.971 1.00 70.10 H new ATOM 0 HD23 LEU A 36 9.438 4.785 -2.857 1.00 70.10 H new ATOM 585 N GLN A 37 7.456 0.494 -1.956 1.00 44.45 N ATOM 586 CA GLN A 37 6.298 -0.209 -1.436 1.00 44.35 C ATOM 587 C GLN A 37 5.301 0.752 -0.863 1.00 63.03 C ATOM 588 O GLN A 37 5.619 1.552 0.000 1.00 14.42 O ATOM 589 CB GLN A 37 6.631 -1.280 -0.366 1.00 54.44 C ATOM 590 CG GLN A 37 7.421 -2.512 -0.835 1.00 54.33 C ATOM 591 CD GLN A 37 8.863 -2.269 -1.156 1.00 52.22 C ATOM 592 OE1 GLN A 37 9.443 -2.936 -2.005 1.00 64.13 O ATOM 593 NE2 GLN A 37 9.458 -1.359 -0.476 1.00 3.05 N ATOM 0 H GLN A 37 8.232 0.597 -1.303 1.00 44.45 H new ATOM 0 HA GLN A 37 5.880 -0.732 -2.296 1.00 44.35 H new ATOM 0 HB2 GLN A 37 7.197 -0.798 0.431 1.00 54.44 H new ATOM 0 HB3 GLN A 37 5.694 -1.625 0.072 1.00 54.44 H new ATOM 0 HG2 GLN A 37 7.363 -3.276 -0.060 1.00 54.33 H new ATOM 0 HG3 GLN A 37 6.933 -2.919 -1.721 1.00 54.33 H new ATOM 0 HE21 GLN A 37 8.941 -0.824 0.222 1.00 3.05 H new ATOM 0 HE22 GLN A 37 10.448 -1.170 -0.634 1.00 3.05 H new ATOM 602 N ILE A 38 4.110 0.662 -1.329 1.00 1.10 N ATOM 603 CA ILE A 38 3.040 1.478 -0.846 1.00 45.02 C ATOM 604 C ILE A 38 2.217 0.641 0.111 1.00 63.11 C ATOM 605 O ILE A 38 2.002 -0.526 -0.140 1.00 74.12 O ATOM 606 CB ILE A 38 2.158 1.919 -2.027 1.00 25.21 C ATOM 607 CG1 ILE A 38 2.989 2.693 -3.047 1.00 70.05 C ATOM 608 CG2 ILE A 38 0.942 2.738 -1.564 1.00 14.53 C ATOM 609 CD1 ILE A 38 2.237 3.052 -4.298 1.00 2.53 C ATOM 0 H ILE A 38 3.839 0.013 -2.067 1.00 1.10 H new ATOM 0 HA ILE A 38 3.430 2.364 -0.345 1.00 45.02 H new ATOM 0 HB ILE A 38 1.768 1.020 -2.505 1.00 25.21 H new ATOM 0 HG12 ILE A 38 3.358 3.607 -2.582 1.00 70.05 H new ATOM 0 HG13 ILE A 38 3.861 2.098 -3.317 1.00 70.05 H new ATOM 0 HG21 ILE A 38 0.348 3.028 -2.430 1.00 14.53 H new ATOM 0 HG22 ILE A 38 0.332 2.135 -0.891 1.00 14.53 H new ATOM 0 HG23 ILE A 38 1.283 3.632 -1.042 1.00 14.53 H new ATOM 0 HD11 ILE A 38 2.894 3.600 -4.973 1.00 2.53 H new ATOM 0 HD12 ILE A 38 1.891 2.142 -4.788 1.00 2.53 H new ATOM 0 HD13 ILE A 38 1.380 3.675 -4.041 1.00 2.53 H new ATOM 621 N VAL A 39 1.811 1.211 1.204 1.00 11.13 N ATOM 622 CA VAL A 39 0.971 0.535 2.165 1.00 45.34 C ATOM 623 C VAL A 39 -0.339 1.301 2.275 1.00 41.13 C ATOM 624 O VAL A 39 -0.343 2.524 2.439 1.00 34.41 O ATOM 625 CB VAL A 39 1.647 0.458 3.565 1.00 34.24 C ATOM 626 CG1 VAL A 39 0.770 -0.287 4.560 1.00 63.13 C ATOM 627 CG2 VAL A 39 3.026 -0.190 3.475 1.00 3.13 C ATOM 0 H VAL A 39 2.052 2.168 1.463 1.00 11.13 H new ATOM 0 HA VAL A 39 0.799 -0.486 1.826 1.00 45.34 H new ATOM 0 HB VAL A 39 1.774 1.479 3.924 1.00 34.24 H new ATOM 0 HG11 VAL A 39 1.269 -0.324 5.528 1.00 63.13 H new ATOM 0 HG12 VAL A 39 -0.184 0.230 4.663 1.00 63.13 H new ATOM 0 HG13 VAL A 39 0.595 -1.302 4.203 1.00 63.13 H new ATOM 0 HG21 VAL A 39 3.474 -0.230 4.468 1.00 3.13 H new ATOM 0 HG22 VAL A 39 2.928 -1.201 3.080 1.00 3.13 H new ATOM 0 HG23 VAL A 39 3.662 0.398 2.813 1.00 3.13 H new ATOM 637 N ALA A 40 -1.423 0.608 2.180 1.00 22.41 N ATOM 638 CA ALA A 40 -2.719 1.222 2.200 1.00 71.24 C ATOM 639 C ALA A 40 -3.663 0.410 2.992 1.00 73.20 C ATOM 640 O ALA A 40 -3.524 -0.799 3.089 1.00 73.41 O ATOM 641 CB ALA A 40 -3.241 1.326 0.808 1.00 24.10 C ATOM 0 H ALA A 40 -1.441 -0.407 2.085 1.00 22.41 H new ATOM 0 HA ALA A 40 -2.625 2.211 2.648 1.00 71.24 H new ATOM 0 HB1 ALA A 40 -4.226 1.793 0.823 1.00 24.10 H new ATOM 0 HB2 ALA A 40 -2.561 1.932 0.209 1.00 24.10 H new ATOM 0 HB3 ALA A 40 -3.318 0.330 0.373 1.00 24.10 H new ATOM 647 N ARG A 41 -4.618 1.054 3.567 1.00 73.22 N ATOM 648 CA ARG A 41 -5.626 0.341 4.262 1.00 40.00 C ATOM 649 C ARG A 41 -6.876 0.506 3.478 1.00 72.43 C ATOM 650 O ARG A 41 -7.094 1.554 2.915 1.00 12.21 O ATOM 651 CB ARG A 41 -5.787 0.824 5.710 1.00 21.40 C ATOM 652 CG ARG A 41 -6.532 -0.178 6.586 1.00 75.51 C ATOM 653 CD ARG A 41 -6.321 0.101 8.052 1.00 25.12 C ATOM 654 NE ARG A 41 -6.877 -0.963 8.906 1.00 1.10 N ATOM 655 CZ ARG A 41 -6.604 -1.142 10.210 1.00 53.00 C ATOM 656 NH1 ARG A 41 -5.813 -0.288 10.863 1.00 45.15 N ATOM 657 NH2 ARG A 41 -7.124 -2.185 10.852 1.00 14.44 N ATOM 0 H ARG A 41 -4.721 2.069 3.569 1.00 73.22 H new ATOM 0 HA ARG A 41 -5.359 -0.712 4.347 1.00 40.00 H new ATOM 0 HB2 ARG A 41 -4.802 1.012 6.137 1.00 21.40 H new ATOM 0 HB3 ARG A 41 -6.323 1.773 5.715 1.00 21.40 H new ATOM 0 HG2 ARG A 41 -7.597 -0.140 6.358 1.00 75.51 H new ATOM 0 HG3 ARG A 41 -6.192 -1.187 6.355 1.00 75.51 H new ATOM 0 HD2 ARG A 41 -5.254 0.204 8.251 1.00 25.12 H new ATOM 0 HD3 ARG A 41 -6.787 1.052 8.310 1.00 25.12 H new ATOM 0 HE ARG A 41 -7.524 -1.620 8.471 1.00 1.10 H new ATOM 0 HH11 ARG A 41 -5.409 0.510 10.373 1.00 45.15 H new ATOM 0 HH12 ARG A 41 -5.612 -0.433 11.852 1.00 45.15 H new ATOM 0 HH21 ARG A 41 -7.725 -2.842 10.355 1.00 14.44 H new ATOM 0 HH22 ARG A 41 -6.921 -2.328 11.841 1.00 14.44 H new ATOM 671 N LEU A 42 -7.646 -0.516 3.384 1.00 3.23 N ATOM 672 CA LEU A 42 -8.860 -0.470 2.622 1.00 72.23 C ATOM 673 C LEU A 42 -9.992 0.076 3.483 1.00 21.40 C ATOM 674 O LEU A 42 -9.957 -0.048 4.688 1.00 62.11 O ATOM 675 CB LEU A 42 -9.179 -1.861 2.060 1.00 1.03 C ATOM 676 CG LEU A 42 -8.085 -2.480 1.171 1.00 11.13 C ATOM 677 CD1 LEU A 42 -8.484 -3.857 0.688 1.00 41.41 C ATOM 678 CD2 LEU A 42 -7.736 -1.567 -0.003 1.00 63.41 C ATOM 0 H LEU A 42 -7.460 -1.414 3.831 1.00 3.23 H new ATOM 0 HA LEU A 42 -8.739 0.204 1.774 1.00 72.23 H new ATOM 0 HB2 LEU A 42 -9.371 -2.536 2.894 1.00 1.03 H new ATOM 0 HB3 LEU A 42 -10.101 -1.798 1.482 1.00 1.03 H new ATOM 0 HG LEU A 42 -7.190 -2.587 1.784 1.00 11.13 H new ATOM 0 HD11 LEU A 42 -7.691 -4.267 0.063 1.00 41.41 H new ATOM 0 HD12 LEU A 42 -8.645 -4.511 1.545 1.00 41.41 H new ATOM 0 HD13 LEU A 42 -9.404 -3.787 0.107 1.00 41.41 H new ATOM 0 HD21 LEU A 42 -6.961 -2.035 -0.610 1.00 63.41 H new ATOM 0 HD22 LEU A 42 -8.624 -1.403 -0.613 1.00 63.41 H new ATOM 0 HD23 LEU A 42 -7.374 -0.611 0.375 1.00 63.41 H new ATOM 690 N LYS A 43 -10.957 0.701 2.867 1.00 62.44 N ATOM 691 CA LYS A 43 -12.068 1.296 3.579 1.00 2.30 C ATOM 692 C LYS A 43 -13.126 0.271 3.920 1.00 51.43 C ATOM 693 O LYS A 43 -13.468 0.087 5.092 1.00 63.42 O ATOM 694 CB LYS A 43 -12.674 2.412 2.739 1.00 32.41 C ATOM 695 CG LYS A 43 -11.689 3.519 2.422 1.00 2.41 C ATOM 696 CD LYS A 43 -12.280 4.588 1.527 1.00 41.12 C ATOM 697 CE LYS A 43 -13.480 5.239 2.159 1.00 23.13 C ATOM 698 NZ LYS A 43 -13.987 6.355 1.349 1.00 55.23 N ATOM 0 H LYS A 43 -11.001 0.816 1.854 1.00 62.44 H new ATOM 0 HA LYS A 43 -11.690 1.704 4.516 1.00 2.30 H new ATOM 0 HB2 LYS A 43 -13.052 1.993 1.807 1.00 32.41 H new ATOM 0 HB3 LYS A 43 -13.528 2.834 3.268 1.00 32.41 H new ATOM 0 HG2 LYS A 43 -11.350 3.976 3.352 1.00 2.41 H new ATOM 0 HG3 LYS A 43 -10.811 3.091 1.939 1.00 2.41 H new ATOM 0 HD2 LYS A 43 -11.524 5.345 1.315 1.00 41.12 H new ATOM 0 HD3 LYS A 43 -12.566 4.147 0.572 1.00 41.12 H new ATOM 0 HE2 LYS A 43 -14.268 4.498 2.290 1.00 23.13 H new ATOM 0 HE3 LYS A 43 -13.215 5.602 3.152 1.00 23.13 H new ATOM 0 HZ1 LYS A 43 -14.814 6.777 1.818 1.00 55.23 H new ATOM 0 HZ2 LYS A 43 -13.243 7.074 1.245 1.00 55.23 H new ATOM 0 HZ3 LYS A 43 -14.264 6.005 0.410 1.00 55.23 H new ATOM 712 N ASN A 44 -13.618 -0.412 2.905 1.00 1.13 N ATOM 713 CA ASN A 44 -14.698 -1.374 3.093 1.00 2.12 C ATOM 714 C ASN A 44 -14.173 -2.648 3.753 1.00 25.03 C ATOM 715 O ASN A 44 -14.822 -3.222 4.619 1.00 11.43 O ATOM 716 CB ASN A 44 -15.338 -1.709 1.731 1.00 41.31 C ATOM 717 CG ASN A 44 -16.542 -2.657 1.803 1.00 60.33 C ATOM 718 OD1 ASN A 44 -16.769 -3.455 0.887 1.00 33.51 O ATOM 719 ND2 ASN A 44 -17.345 -2.548 2.840 1.00 13.13 N ATOM 0 H ASN A 44 -13.292 -0.323 1.943 1.00 1.13 H new ATOM 0 HA ASN A 44 -15.451 -0.933 3.746 1.00 2.12 H new ATOM 0 HB2 ASN A 44 -15.652 -0.780 1.255 1.00 41.31 H new ATOM 0 HB3 ASN A 44 -14.579 -2.156 1.089 1.00 41.31 H new ATOM 0 HD21 ASN A 44 -18.180 -3.131 2.902 1.00 13.13 H new ATOM 0 HD22 ASN A 44 -17.133 -1.881 3.582 1.00 13.13 H new ATOM 726 N ASN A 45 -12.975 -3.046 3.375 1.00 2.32 N ATOM 727 CA ASN A 45 -12.371 -4.273 3.907 1.00 32.43 C ATOM 728 C ASN A 45 -11.560 -3.981 5.183 1.00 74.52 C ATOM 729 O ASN A 45 -11.394 -4.845 6.040 1.00 23.32 O ATOM 730 CB ASN A 45 -11.513 -4.945 2.820 1.00 2.50 C ATOM 731 CG ASN A 45 -10.884 -6.264 3.234 1.00 52.41 C ATOM 732 OD1 ASN A 45 -11.400 -6.990 4.081 1.00 0.11 O ATOM 733 ND2 ASN A 45 -9.794 -6.601 2.603 1.00 63.05 N ATOM 0 H ASN A 45 -12.393 -2.546 2.703 1.00 2.32 H new ATOM 0 HA ASN A 45 -13.163 -4.967 4.190 1.00 32.43 H new ATOM 0 HB2 ASN A 45 -12.133 -5.114 1.940 1.00 2.50 H new ATOM 0 HB3 ASN A 45 -10.721 -4.257 2.525 1.00 2.50 H new ATOM 0 HD21 ASN A 45 -9.342 -7.492 2.806 1.00 63.05 H new ATOM 0 HD22 ASN A 45 -9.394 -5.973 1.906 1.00 63.05 H new ATOM 740 N ASN A 46 -11.055 -2.746 5.281 1.00 12.23 N ATOM 741 CA ASN A 46 -10.329 -2.223 6.479 1.00 64.21 C ATOM 742 C ASN A 46 -9.017 -2.988 6.771 1.00 21.14 C ATOM 743 O ASN A 46 -8.428 -2.871 7.825 1.00 23.53 O ATOM 744 CB ASN A 46 -11.301 -2.141 7.696 1.00 11.32 C ATOM 745 CG ASN A 46 -10.741 -1.416 8.919 1.00 23.24 C ATOM 746 OD1 ASN A 46 -10.830 -0.191 9.017 1.00 43.13 O ATOM 747 ND2 ASN A 46 -10.230 -2.153 9.867 1.00 12.35 N ATOM 0 H ASN A 46 -11.132 -2.061 4.529 1.00 12.23 H new ATOM 0 HA ASN A 46 -9.995 -1.208 6.264 1.00 64.21 H new ATOM 0 HB2 ASN A 46 -12.214 -1.637 7.380 1.00 11.32 H new ATOM 0 HB3 ASN A 46 -11.580 -3.153 7.988 1.00 11.32 H new ATOM 0 HD21 ASN A 46 -9.888 -1.717 10.724 1.00 12.35 H new ATOM 0 HD22 ASN A 46 -10.172 -3.165 9.751 1.00 12.35 H new ATOM 754 N ARG A 47 -8.534 -3.709 5.797 1.00 21.13 N ATOM 755 CA ARG A 47 -7.260 -4.386 5.935 1.00 64.11 C ATOM 756 C ARG A 47 -6.193 -3.508 5.407 1.00 53.41 C ATOM 757 O ARG A 47 -6.459 -2.644 4.576 1.00 31.12 O ATOM 758 CB ARG A 47 -7.192 -5.673 5.165 1.00 23.42 C ATOM 759 CG ARG A 47 -8.083 -6.776 5.630 1.00 35.13 C ATOM 760 CD ARG A 47 -7.773 -8.000 4.821 1.00 51.01 C ATOM 761 NE ARG A 47 -6.429 -8.520 5.092 1.00 11.22 N ATOM 762 CZ ARG A 47 -5.602 -9.045 4.173 1.00 21.14 C ATOM 763 NH1 ARG A 47 -5.951 -9.082 2.884 1.00 44.34 N ATOM 764 NH2 ARG A 47 -4.432 -9.532 4.549 1.00 65.14 N ATOM 0 H ARG A 47 -8.997 -3.847 4.898 1.00 21.13 H new ATOM 0 HA ARG A 47 -7.137 -4.609 6.995 1.00 64.11 H new ATOM 0 HB2 ARG A 47 -7.429 -5.460 4.123 1.00 23.42 H new ATOM 0 HB3 ARG A 47 -6.163 -6.032 5.191 1.00 23.42 H new ATOM 0 HG2 ARG A 47 -7.925 -6.971 6.691 1.00 35.13 H new ATOM 0 HG3 ARG A 47 -9.130 -6.496 5.510 1.00 35.13 H new ATOM 0 HD2 ARG A 47 -8.510 -8.773 5.039 1.00 51.01 H new ATOM 0 HD3 ARG A 47 -7.862 -7.764 3.761 1.00 51.01 H new ATOM 0 HE ARG A 47 -6.096 -8.480 6.055 1.00 11.22 H new ATOM 0 HH11 ARG A 47 -6.853 -8.709 2.589 1.00 44.34 H new ATOM 0 HH12 ARG A 47 -5.315 -9.483 2.195 1.00 44.34 H new ATOM 0 HH21 ARG A 47 -4.162 -9.508 5.532 1.00 65.14 H new ATOM 0 HH22 ARG A 47 -3.800 -9.932 3.856 1.00 65.14 H new ATOM 778 N GLN A 48 -5.013 -3.722 5.848 1.00 3.12 N ATOM 779 CA GLN A 48 -3.923 -2.979 5.410 1.00 3.32 C ATOM 780 C GLN A 48 -3.063 -3.851 4.525 1.00 21.52 C ATOM 781 O GLN A 48 -2.513 -4.878 4.962 1.00 33.43 O ATOM 782 CB GLN A 48 -3.155 -2.414 6.590 1.00 24.51 C ATOM 783 CG GLN A 48 -2.059 -1.528 6.176 1.00 65.14 C ATOM 784 CD GLN A 48 -1.406 -0.803 7.321 1.00 34.51 C ATOM 785 OE1 GLN A 48 -1.819 0.304 7.681 1.00 64.25 O ATOM 786 NE2 GLN A 48 -0.392 -1.396 7.900 1.00 4.30 N ATOM 0 H GLN A 48 -4.785 -4.437 6.539 1.00 3.12 H new ATOM 0 HA GLN A 48 -4.260 -2.124 4.823 1.00 3.32 H new ATOM 0 HB2 GLN A 48 -3.840 -1.863 7.235 1.00 24.51 H new ATOM 0 HB3 GLN A 48 -2.750 -3.235 7.182 1.00 24.51 H new ATOM 0 HG2 GLN A 48 -1.305 -2.116 5.652 1.00 65.14 H new ATOM 0 HG3 GLN A 48 -2.443 -0.796 5.465 1.00 65.14 H new ATOM 0 HE21 GLN A 48 -0.081 -2.311 7.573 1.00 4.30 H new ATOM 0 HE22 GLN A 48 0.087 -0.943 8.678 1.00 4.30 H new ATOM 795 N VAL A 49 -2.948 -3.447 3.305 1.00 24.14 N ATOM 796 CA VAL A 49 -2.253 -4.186 2.295 1.00 74.24 C ATOM 797 C VAL A 49 -1.208 -3.302 1.660 1.00 11.12 C ATOM 798 O VAL A 49 -1.060 -2.135 2.036 1.00 54.31 O ATOM 799 CB VAL A 49 -3.239 -4.689 1.190 1.00 63.14 C ATOM 800 CG1 VAL A 49 -4.265 -5.651 1.774 1.00 55.05 C ATOM 801 CG2 VAL A 49 -3.950 -3.511 0.515 1.00 45.53 C ATOM 0 H VAL A 49 -3.345 -2.569 2.969 1.00 24.14 H new ATOM 0 HA VAL A 49 -1.784 -5.051 2.763 1.00 74.24 H new ATOM 0 HB VAL A 49 -2.653 -5.219 0.439 1.00 63.14 H new ATOM 0 HG11 VAL A 49 -4.939 -5.987 0.986 1.00 55.05 H new ATOM 0 HG12 VAL A 49 -3.753 -6.512 2.204 1.00 55.05 H new ATOM 0 HG13 VAL A 49 -4.838 -5.144 2.550 1.00 55.05 H new ATOM 0 HG21 VAL A 49 -4.630 -3.886 -0.250 1.00 45.53 H new ATOM 0 HG22 VAL A 49 -4.515 -2.952 1.260 1.00 45.53 H new ATOM 0 HG23 VAL A 49 -3.211 -2.856 0.053 1.00 45.53 H new ATOM 811 N CYS A 50 -0.485 -3.837 0.732 1.00 40.24 N ATOM 812 CA CYS A 50 0.473 -3.059 0.019 1.00 71.32 C ATOM 813 C CYS A 50 -0.075 -2.733 -1.349 1.00 61.40 C ATOM 814 O CYS A 50 -0.978 -3.400 -1.826 1.00 60.45 O ATOM 815 CB CYS A 50 1.781 -3.799 -0.122 1.00 30.31 C ATOM 816 SG CYS A 50 2.562 -4.284 1.444 1.00 54.53 S ATOM 0 H CYS A 50 -0.540 -4.815 0.449 1.00 40.24 H new ATOM 0 HA CYS A 50 0.662 -2.142 0.577 1.00 71.32 H new ATOM 0 HB2 CYS A 50 1.611 -4.695 -0.719 1.00 30.31 H new ATOM 0 HB3 CYS A 50 2.477 -3.172 -0.679 1.00 30.31 H new ATOM 821 N ILE A 51 0.459 -1.727 -1.963 1.00 32.12 N ATOM 822 CA ILE A 51 0.044 -1.305 -3.269 1.00 63.45 C ATOM 823 C ILE A 51 1.244 -1.207 -4.190 1.00 62.35 C ATOM 824 O ILE A 51 2.348 -0.846 -3.760 1.00 43.44 O ATOM 825 CB ILE A 51 -0.704 0.054 -3.239 1.00 24.32 C ATOM 826 CG1 ILE A 51 -1.937 -0.038 -2.365 1.00 4.24 C ATOM 827 CG2 ILE A 51 -1.076 0.512 -4.631 1.00 20.12 C ATOM 828 CD1 ILE A 51 -2.827 1.190 -2.450 1.00 73.12 C ATOM 0 H ILE A 51 1.210 -1.163 -1.566 1.00 32.12 H new ATOM 0 HA ILE A 51 -0.652 -2.056 -3.644 1.00 63.45 H new ATOM 0 HB ILE A 51 -0.027 0.796 -2.814 1.00 24.32 H new ATOM 0 HG12 ILE A 51 -2.514 -0.917 -2.654 1.00 4.24 H new ATOM 0 HG13 ILE A 51 -1.630 -0.184 -1.330 1.00 4.24 H new ATOM 0 HG21 ILE A 51 -1.598 1.467 -4.572 1.00 20.12 H new ATOM 0 HG22 ILE A 51 -0.172 0.629 -5.229 1.00 20.12 H new ATOM 0 HG23 ILE A 51 -1.726 -0.229 -5.096 1.00 20.12 H new ATOM 0 HD11 ILE A 51 -3.692 1.058 -1.800 1.00 73.12 H new ATOM 0 HD12 ILE A 51 -2.265 2.069 -2.133 1.00 73.12 H new ATOM 0 HD13 ILE A 51 -3.163 1.325 -3.478 1.00 73.12 H new ATOM 840 N ASP A 52 1.024 -1.573 -5.433 1.00 4.23 N ATOM 841 CA ASP A 52 2.037 -1.514 -6.459 1.00 22.33 C ATOM 842 C ASP A 52 2.171 -0.089 -6.961 1.00 4.20 C ATOM 843 O ASP A 52 1.163 0.562 -7.284 1.00 11.24 O ATOM 844 CB ASP A 52 1.647 -2.435 -7.597 1.00 64.35 C ATOM 845 CG ASP A 52 2.670 -2.484 -8.720 1.00 73.52 C ATOM 846 OD1 ASP A 52 3.608 -3.328 -8.659 1.00 62.10 O ATOM 847 OD2 ASP A 52 2.542 -1.711 -9.681 1.00 45.11 O ATOM 0 H ASP A 52 0.125 -1.924 -5.762 1.00 4.23 H new ATOM 0 HA ASP A 52 2.996 -1.834 -6.051 1.00 22.33 H new ATOM 0 HB2 ASP A 52 1.502 -3.442 -7.205 1.00 64.35 H new ATOM 0 HB3 ASP A 52 0.689 -2.110 -8.004 1.00 64.35 H new ATOM 852 N PRO A 53 3.401 0.418 -7.052 1.00 53.42 N ATOM 853 CA PRO A 53 3.667 1.803 -7.451 1.00 52.44 C ATOM 854 C PRO A 53 3.435 2.086 -8.942 1.00 24.23 C ATOM 855 O PRO A 53 3.828 3.144 -9.436 1.00 61.43 O ATOM 856 CB PRO A 53 5.144 1.983 -7.106 1.00 2.14 C ATOM 857 CG PRO A 53 5.718 0.622 -7.245 1.00 51.52 C ATOM 858 CD PRO A 53 4.656 -0.313 -6.754 1.00 44.53 C ATOM 0 HA PRO A 53 2.989 2.490 -6.945 1.00 52.44 H new ATOM 0 HB2 PRO A 53 5.627 2.690 -7.780 1.00 2.14 H new ATOM 0 HB3 PRO A 53 5.273 2.368 -6.095 1.00 2.14 H new ATOM 0 HG2 PRO A 53 5.978 0.410 -8.282 1.00 51.52 H new ATOM 0 HG3 PRO A 53 6.632 0.520 -6.660 1.00 51.52 H new ATOM 0 HD2 PRO A 53 4.695 -1.273 -7.268 1.00 44.53 H new ATOM 0 HD3 PRO A 53 4.760 -0.518 -5.688 1.00 44.53 H new ATOM 866 N LYS A 54 2.816 1.156 -9.661 1.00 72.41 N ATOM 867 CA LYS A 54 2.527 1.372 -11.065 1.00 74.05 C ATOM 868 C LYS A 54 1.034 1.408 -11.378 1.00 61.10 C ATOM 869 O LYS A 54 0.656 1.504 -12.549 1.00 11.14 O ATOM 870 CB LYS A 54 3.246 0.373 -11.973 1.00 71.12 C ATOM 871 CG LYS A 54 4.770 0.482 -11.959 1.00 51.05 C ATOM 872 CD LYS A 54 5.260 1.886 -12.360 1.00 71.14 C ATOM 873 CE LYS A 54 4.751 2.318 -13.739 1.00 75.42 C ATOM 874 NZ LYS A 54 5.194 1.413 -14.818 1.00 14.41 N ATOM 0 H LYS A 54 2.509 0.255 -9.295 1.00 72.41 H new ATOM 0 HA LYS A 54 2.921 2.365 -11.281 1.00 74.05 H new ATOM 0 HB2 LYS A 54 2.965 -0.637 -11.675 1.00 71.12 H new ATOM 0 HB3 LYS A 54 2.894 0.513 -12.995 1.00 71.12 H new ATOM 0 HG2 LYS A 54 5.140 0.242 -10.962 1.00 51.05 H new ATOM 0 HG3 LYS A 54 5.191 -0.256 -12.642 1.00 51.05 H new ATOM 0 HD2 LYS A 54 4.931 2.608 -11.613 1.00 71.14 H new ATOM 0 HD3 LYS A 54 6.350 1.900 -12.359 1.00 71.14 H new ATOM 0 HE2 LYS A 54 3.662 2.354 -13.725 1.00 75.42 H new ATOM 0 HE3 LYS A 54 5.101 3.328 -13.951 1.00 75.42 H new ATOM 0 HZ1 LYS A 54 4.865 1.778 -15.734 1.00 14.41 H new ATOM 0 HZ2 LYS A 54 6.233 1.357 -14.820 1.00 14.41 H new ATOM 0 HZ3 LYS A 54 4.797 0.465 -14.661 1.00 14.41 H new ATOM 888 N LEU A 55 0.179 1.347 -10.353 1.00 51.54 N ATOM 889 CA LEU A 55 -1.250 1.482 -10.570 1.00 63.05 C ATOM 890 C LEU A 55 -1.560 2.864 -11.159 1.00 44.42 C ATOM 891 O LEU A 55 -0.871 3.839 -10.852 1.00 65.53 O ATOM 892 CB LEU A 55 -2.018 1.286 -9.265 1.00 13.33 C ATOM 893 CG LEU A 55 -2.077 -0.122 -8.655 1.00 43.33 C ATOM 894 CD1 LEU A 55 -2.918 -0.102 -7.402 1.00 70.15 C ATOM 895 CD2 LEU A 55 -2.670 -1.114 -9.630 1.00 64.25 C ATOM 0 H LEU A 55 0.454 1.207 -9.381 1.00 51.54 H new ATOM 0 HA LEU A 55 -1.567 0.712 -11.273 1.00 63.05 H new ATOM 0 HB2 LEU A 55 -1.582 1.952 -8.520 1.00 13.33 H new ATOM 0 HB3 LEU A 55 -3.043 1.619 -9.430 1.00 13.33 H new ATOM 0 HG LEU A 55 -1.058 -0.429 -8.418 1.00 43.33 H new ATOM 0 HD11 LEU A 55 -2.956 -1.104 -6.974 1.00 70.15 H new ATOM 0 HD12 LEU A 55 -2.478 0.585 -6.679 1.00 70.15 H new ATOM 0 HD13 LEU A 55 -3.928 0.227 -7.647 1.00 70.15 H new ATOM 0 HD21 LEU A 55 -2.699 -2.102 -9.171 1.00 64.25 H new ATOM 0 HD22 LEU A 55 -3.682 -0.806 -9.892 1.00 64.25 H new ATOM 0 HD23 LEU A 55 -2.057 -1.150 -10.530 1.00 64.25 H new ATOM 907 N LYS A 56 -2.598 2.951 -11.977 1.00 43.31 N ATOM 908 CA LYS A 56 -2.921 4.193 -12.679 1.00 1.14 C ATOM 909 C LYS A 56 -3.291 5.318 -11.726 1.00 53.43 C ATOM 910 O LYS A 56 -2.732 6.407 -11.812 1.00 12.42 O ATOM 911 CB LYS A 56 -4.018 3.992 -13.720 1.00 62.12 C ATOM 912 CG LYS A 56 -4.357 5.261 -14.484 1.00 33.23 C ATOM 913 CD LYS A 56 -5.430 5.032 -15.518 1.00 63.21 C ATOM 914 CE LYS A 56 -5.744 6.322 -16.256 1.00 72.45 C ATOM 915 NZ LYS A 56 -6.763 6.135 -17.305 1.00 30.01 N ATOM 0 H LYS A 56 -3.234 2.178 -12.174 1.00 43.31 H new ATOM 0 HA LYS A 56 -2.010 4.489 -13.200 1.00 1.14 H new ATOM 0 HB2 LYS A 56 -3.704 3.223 -14.426 1.00 62.12 H new ATOM 0 HB3 LYS A 56 -4.916 3.622 -13.225 1.00 62.12 H new ATOM 0 HG2 LYS A 56 -4.687 6.028 -13.783 1.00 33.23 H new ATOM 0 HG3 LYS A 56 -3.459 5.640 -14.972 1.00 33.23 H new ATOM 0 HD2 LYS A 56 -5.103 4.271 -16.227 1.00 63.21 H new ATOM 0 HD3 LYS A 56 -6.332 4.653 -15.037 1.00 63.21 H new ATOM 0 HE2 LYS A 56 -6.093 7.069 -15.543 1.00 72.45 H new ATOM 0 HE3 LYS A 56 -4.831 6.712 -16.706 1.00 72.45 H new ATOM 0 HZ1 LYS A 56 -6.943 7.043 -17.780 1.00 30.01 H new ATOM 0 HZ2 LYS A 56 -6.422 5.442 -18.001 1.00 30.01 H new ATOM 0 HZ3 LYS A 56 -7.644 5.788 -16.875 1.00 30.01 H new ATOM 929 N TRP A 57 -4.202 5.052 -10.800 1.00 0.11 N ATOM 930 CA TRP A 57 -4.615 6.081 -9.845 1.00 20.13 C ATOM 931 C TRP A 57 -3.453 6.402 -8.889 1.00 24.23 C ATOM 932 O TRP A 57 -3.402 7.468 -8.269 1.00 23.13 O ATOM 933 CB TRP A 57 -5.880 5.658 -9.072 1.00 13.22 C ATOM 934 CG TRP A 57 -5.680 4.510 -8.130 1.00 51.34 C ATOM 935 CD1 TRP A 57 -5.694 3.182 -8.423 1.00 60.42 C ATOM 936 CD2 TRP A 57 -5.454 4.608 -6.728 1.00 33.42 C ATOM 937 NE1 TRP A 57 -5.473 2.459 -7.291 1.00 51.11 N ATOM 938 CE2 TRP A 57 -5.328 3.309 -6.236 1.00 44.32 C ATOM 939 CE3 TRP A 57 -5.342 5.676 -5.845 1.00 53.34 C ATOM 940 CZ2 TRP A 57 -5.094 3.043 -4.897 1.00 63.13 C ATOM 941 CZ3 TRP A 57 -5.116 5.417 -4.517 1.00 15.31 C ATOM 942 CH2 TRP A 57 -4.993 4.108 -4.051 1.00 75.13 C ATOM 0 H TRP A 57 -4.665 4.150 -10.687 1.00 0.11 H new ATOM 0 HA TRP A 57 -4.870 6.985 -10.398 1.00 20.13 H new ATOM 0 HB2 TRP A 57 -6.248 6.514 -8.507 1.00 13.22 H new ATOM 0 HB3 TRP A 57 -6.656 5.391 -9.789 1.00 13.22 H new ATOM 0 HD1 TRP A 57 -5.856 2.764 -9.406 1.00 60.42 H new ATOM 0 HE1 TRP A 57 -5.424 1.441 -7.241 1.00 51.11 H new ATOM 0 HE3 TRP A 57 -5.431 6.693 -6.199 1.00 53.34 H new ATOM 0 HZ2 TRP A 57 -4.995 2.030 -4.536 1.00 63.13 H new ATOM 0 HZ3 TRP A 57 -5.032 6.239 -3.822 1.00 15.31 H new ATOM 0 HH2 TRP A 57 -4.814 3.935 -3.000 1.00 75.13 H new ATOM 953 N ILE A 58 -2.525 5.463 -8.795 1.00 61.31 N ATOM 954 CA ILE A 58 -1.320 5.639 -8.033 1.00 73.40 C ATOM 955 C ILE A 58 -0.389 6.587 -8.756 1.00 51.50 C ATOM 956 O ILE A 58 0.258 7.402 -8.133 1.00 11.42 O ATOM 957 CB ILE A 58 -0.630 4.276 -7.724 1.00 52.10 C ATOM 958 CG1 ILE A 58 -1.410 3.490 -6.666 1.00 44.23 C ATOM 959 CG2 ILE A 58 0.828 4.415 -7.340 1.00 25.32 C ATOM 960 CD1 ILE A 58 -1.530 4.202 -5.322 1.00 13.10 C ATOM 0 H ILE A 58 -2.597 4.554 -9.252 1.00 61.31 H new ATOM 0 HA ILE A 58 -1.581 6.079 -7.070 1.00 73.40 H new ATOM 0 HB ILE A 58 -0.644 3.710 -8.656 1.00 52.10 H new ATOM 0 HG12 ILE A 58 -2.411 3.284 -7.046 1.00 44.23 H new ATOM 0 HG13 ILE A 58 -0.923 2.527 -6.512 1.00 44.23 H new ATOM 0 HG21 ILE A 58 1.247 3.429 -7.138 1.00 25.32 H new ATOM 0 HG22 ILE A 58 1.377 4.882 -8.158 1.00 25.32 H new ATOM 0 HG23 ILE A 58 0.912 5.034 -6.447 1.00 25.32 H new ATOM 0 HD11 ILE A 58 -2.096 3.579 -4.629 1.00 13.10 H new ATOM 0 HD12 ILE A 58 -0.535 4.384 -4.916 1.00 13.10 H new ATOM 0 HD13 ILE A 58 -2.045 5.153 -5.459 1.00 13.10 H new ATOM 972 N GLN A 59 -0.351 6.505 -10.080 1.00 74.42 N ATOM 973 CA GLN A 59 0.462 7.435 -10.851 1.00 14.34 C ATOM 974 C GLN A 59 -0.073 8.833 -10.643 1.00 4.52 C ATOM 975 O GLN A 59 0.685 9.774 -10.480 1.00 13.51 O ATOM 976 CB GLN A 59 0.480 7.102 -12.340 1.00 23.11 C ATOM 977 CG GLN A 59 0.989 5.711 -12.681 1.00 70.24 C ATOM 978 CD GLN A 59 2.325 5.402 -12.049 1.00 65.35 C ATOM 979 OE1 GLN A 59 3.382 5.680 -12.613 1.00 32.11 O ATOM 980 NE2 GLN A 59 2.282 4.806 -10.896 1.00 71.05 N ATOM 0 H GLN A 59 -0.863 5.818 -10.633 1.00 74.42 H new ATOM 0 HA GLN A 59 1.490 7.357 -10.498 1.00 14.34 H new ATOM 0 HB2 GLN A 59 -0.531 7.209 -12.733 1.00 23.11 H new ATOM 0 HB3 GLN A 59 1.101 7.836 -12.854 1.00 23.11 H new ATOM 0 HG2 GLN A 59 0.258 4.972 -12.353 1.00 70.24 H new ATOM 0 HG3 GLN A 59 1.074 5.616 -13.764 1.00 70.24 H new ATOM 0 HE21 GLN A 59 1.382 4.595 -10.464 1.00 71.05 H new ATOM 0 HE22 GLN A 59 3.148 4.549 -10.422 1.00 71.05 H new ATOM 989 N GLU A 60 -1.398 8.938 -10.615 1.00 73.32 N ATOM 990 CA GLU A 60 -2.078 10.193 -10.329 1.00 3.32 C ATOM 991 C GLU A 60 -1.661 10.699 -8.944 1.00 51.12 C ATOM 992 O GLU A 60 -1.320 11.873 -8.770 1.00 2.03 O ATOM 993 CB GLU A 60 -3.593 9.980 -10.354 1.00 25.04 C ATOM 994 CG GLU A 60 -4.134 9.468 -11.677 1.00 74.10 C ATOM 995 CD GLU A 60 -3.882 10.426 -12.803 1.00 21.15 C ATOM 996 OE1 GLU A 60 -4.657 11.382 -12.950 1.00 2.53 O ATOM 997 OE2 GLU A 60 -2.910 10.237 -13.562 1.00 30.11 O ATOM 0 H GLU A 60 -2.028 8.155 -10.790 1.00 73.32 H new ATOM 0 HA GLU A 60 -1.803 10.928 -11.086 1.00 3.32 H new ATOM 0 HB2 GLU A 60 -3.861 9.274 -9.568 1.00 25.04 H new ATOM 0 HB3 GLU A 60 -4.084 10.923 -10.116 1.00 25.04 H new ATOM 0 HG2 GLU A 60 -3.672 8.508 -11.909 1.00 74.10 H new ATOM 0 HG3 GLU A 60 -5.206 9.292 -11.585 1.00 74.10 H new ATOM 1004 N TYR A 61 -1.674 9.785 -7.967 1.00 72.45 N ATOM 1005 CA TYR A 61 -1.297 10.095 -6.592 1.00 51.25 C ATOM 1006 C TYR A 61 0.158 10.580 -6.531 1.00 22.42 C ATOM 1007 O TYR A 61 0.445 11.628 -5.958 1.00 75.22 O ATOM 1008 CB TYR A 61 -1.500 8.860 -5.681 1.00 33.54 C ATOM 1009 CG TYR A 61 -1.284 9.128 -4.195 1.00 42.40 C ATOM 1010 CD1 TYR A 61 -2.304 9.671 -3.423 1.00 33.15 C ATOM 1011 CD2 TYR A 61 -0.069 8.846 -3.568 1.00 12.43 C ATOM 1012 CE1 TYR A 61 -2.127 9.927 -2.078 1.00 51.34 C ATOM 1013 CE2 TYR A 61 0.114 9.102 -2.222 1.00 65.11 C ATOM 1014 CZ TYR A 61 -0.918 9.645 -1.482 1.00 23.32 C ATOM 1015 OH TYR A 61 -0.737 9.908 -0.136 1.00 42.21 O ATOM 0 H TYR A 61 -1.946 8.813 -8.112 1.00 72.45 H new ATOM 0 HA TYR A 61 -1.941 10.896 -6.230 1.00 51.25 H new ATOM 0 HB2 TYR A 61 -2.511 8.480 -5.825 1.00 33.54 H new ATOM 0 HB3 TYR A 61 -0.816 8.073 -5.999 1.00 33.54 H new ATOM 0 HD1 TYR A 61 -3.254 9.897 -3.884 1.00 33.15 H new ATOM 0 HD2 TYR A 61 0.740 8.421 -4.143 1.00 12.43 H new ATOM 0 HE1 TYR A 61 -2.934 10.347 -1.495 1.00 51.34 H new ATOM 0 HE2 TYR A 61 1.060 8.878 -1.751 1.00 65.11 H new ATOM 0 HH TYR A 61 0.171 9.651 0.128 1.00 42.21 H new ATOM 1025 N LEU A 62 1.061 9.823 -7.139 1.00 2.14 N ATOM 1026 CA LEU A 62 2.472 10.183 -7.167 1.00 15.00 C ATOM 1027 C LEU A 62 2.717 11.485 -7.891 1.00 72.12 C ATOM 1028 O LEU A 62 3.417 12.357 -7.364 1.00 4.33 O ATOM 1029 CB LEU A 62 3.366 9.058 -7.716 1.00 34.42 C ATOM 1030 CG LEU A 62 3.760 7.934 -6.727 1.00 21.11 C ATOM 1031 CD1 LEU A 62 2.566 7.228 -6.141 1.00 43.22 C ATOM 1032 CD2 LEU A 62 4.689 6.951 -7.397 1.00 12.20 C ATOM 0 H LEU A 62 0.840 8.952 -7.622 1.00 2.14 H new ATOM 0 HA LEU A 62 2.759 10.331 -6.126 1.00 15.00 H new ATOM 0 HB2 LEU A 62 2.855 8.601 -8.563 1.00 34.42 H new ATOM 0 HB3 LEU A 62 4.281 9.508 -8.101 1.00 34.42 H new ATOM 0 HG LEU A 62 4.279 8.408 -5.894 1.00 21.11 H new ATOM 0 HD11 LEU A 62 2.903 6.451 -5.455 1.00 43.22 H new ATOM 0 HD12 LEU A 62 1.948 7.945 -5.601 1.00 43.22 H new ATOM 0 HD13 LEU A 62 1.981 6.776 -6.942 1.00 43.22 H new ATOM 0 HD21 LEU A 62 4.959 6.166 -6.691 1.00 12.20 H new ATOM 0 HD22 LEU A 62 4.190 6.508 -8.259 1.00 12.20 H new ATOM 0 HD23 LEU A 62 5.590 7.468 -7.726 1.00 12.20 H new ATOM 1044 N GLU A 63 2.126 11.641 -9.075 1.00 64.31 N ATOM 1045 CA GLU A 63 2.292 12.866 -9.834 1.00 1.14 C ATOM 1046 C GLU A 63 1.796 14.081 -9.086 1.00 64.24 C ATOM 1047 O GLU A 63 2.480 15.095 -9.052 1.00 62.21 O ATOM 1048 CB GLU A 63 1.692 12.809 -11.237 1.00 72.42 C ATOM 1049 CG GLU A 63 2.412 11.879 -12.197 1.00 33.14 C ATOM 1050 CD GLU A 63 1.845 11.955 -13.594 1.00 1.21 C ATOM 1051 OE1 GLU A 63 2.164 12.923 -14.325 1.00 72.42 O ATOM 1052 OE2 GLU A 63 1.069 11.061 -13.991 1.00 52.22 O ATOM 0 H GLU A 63 1.535 10.939 -9.520 1.00 64.31 H new ATOM 0 HA GLU A 63 3.370 12.966 -9.962 1.00 1.14 H new ATOM 0 HB2 GLU A 63 0.651 12.495 -11.160 1.00 72.42 H new ATOM 0 HB3 GLU A 63 1.691 13.814 -11.658 1.00 72.42 H new ATOM 0 HG2 GLU A 63 3.471 12.134 -12.222 1.00 33.14 H new ATOM 0 HG3 GLU A 63 2.339 10.855 -11.832 1.00 33.14 H new ATOM 1059 N LYS A 64 0.635 13.994 -8.455 1.00 13.50 N ATOM 1060 CA LYS A 64 0.155 15.137 -7.718 1.00 2.40 C ATOM 1061 C LYS A 64 1.019 15.375 -6.484 1.00 75.35 C ATOM 1062 O LYS A 64 1.213 16.506 -6.069 1.00 42.30 O ATOM 1063 CB LYS A 64 -1.323 15.033 -7.353 1.00 32.44 C ATOM 1064 CG LYS A 64 -1.669 14.031 -6.301 1.00 31.41 C ATOM 1065 CD LYS A 64 -3.153 14.005 -6.103 1.00 44.53 C ATOM 1066 CE LYS A 64 -3.538 13.129 -4.944 1.00 32.43 C ATOM 1067 NZ LYS A 64 -3.062 13.676 -3.646 1.00 51.14 N ATOM 0 H LYS A 64 0.031 13.172 -8.440 1.00 13.50 H new ATOM 0 HA LYS A 64 0.240 16.001 -8.377 1.00 2.40 H new ATOM 0 HB2 LYS A 64 -1.664 16.013 -7.019 1.00 32.44 H new ATOM 0 HB3 LYS A 64 -1.884 14.791 -8.256 1.00 32.44 H new ATOM 0 HG2 LYS A 64 -1.313 13.043 -6.594 1.00 31.41 H new ATOM 0 HG3 LYS A 64 -1.171 14.284 -5.365 1.00 31.41 H new ATOM 0 HD2 LYS A 64 -3.516 15.018 -5.931 1.00 44.53 H new ATOM 0 HD3 LYS A 64 -3.636 13.643 -7.011 1.00 44.53 H new ATOM 0 HE2 LYS A 64 -4.622 13.022 -4.916 1.00 32.43 H new ATOM 0 HE3 LYS A 64 -3.123 12.132 -5.091 1.00 32.43 H new ATOM 0 HZ1 LYS A 64 -3.577 13.219 -2.867 1.00 51.14 H new ATOM 0 HZ2 LYS A 64 -2.044 13.490 -3.543 1.00 51.14 H new ATOM 0 HZ3 LYS A 64 -3.231 14.702 -3.619 1.00 51.14 H new ATOM 1081 N ALA A 65 1.576 14.294 -5.939 1.00 1.24 N ATOM 1082 CA ALA A 65 2.434 14.368 -4.771 1.00 74.21 C ATOM 1083 C ALA A 65 3.710 15.159 -5.042 1.00 10.22 C ATOM 1084 O ALA A 65 4.110 15.989 -4.218 1.00 44.11 O ATOM 1085 CB ALA A 65 2.779 12.976 -4.261 1.00 22.13 C ATOM 0 H ALA A 65 1.442 13.349 -6.298 1.00 1.24 H new ATOM 0 HA ALA A 65 1.873 14.899 -4.002 1.00 74.21 H new ATOM 0 HB1 ALA A 65 3.423 13.059 -3.385 1.00 22.13 H new ATOM 0 HB2 ALA A 65 1.863 12.451 -3.990 1.00 22.13 H new ATOM 0 HB3 ALA A 65 3.298 12.421 -5.042 1.00 22.13 H new ATOM 1091 N LEU A 66 4.366 14.918 -6.183 1.00 20.45 N ATOM 1092 CA LEU A 66 5.603 15.650 -6.433 1.00 22.22 C ATOM 1093 C LEU A 66 5.369 16.952 -7.208 1.00 15.31 C ATOM 1094 O LEU A 66 6.127 17.908 -7.057 1.00 65.45 O ATOM 1095 CB LEU A 66 6.739 14.795 -7.079 1.00 42.42 C ATOM 1096 CG LEU A 66 6.716 14.502 -8.596 1.00 61.54 C ATOM 1097 CD1 LEU A 66 7.934 13.690 -8.982 1.00 21.44 C ATOM 1098 CD2 LEU A 66 5.482 13.779 -9.025 1.00 21.24 C ATOM 0 H LEU A 66 4.080 14.260 -6.908 1.00 20.45 H new ATOM 0 HA LEU A 66 5.966 15.916 -5.440 1.00 22.22 H new ATOM 0 HB2 LEU A 66 7.684 15.292 -6.859 1.00 42.42 H new ATOM 0 HB3 LEU A 66 6.756 13.835 -6.563 1.00 42.42 H new ATOM 0 HG LEU A 66 6.724 15.466 -9.106 1.00 61.54 H new ATOM 0 HD11 LEU A 66 7.912 13.487 -10.053 1.00 21.44 H new ATOM 0 HD12 LEU A 66 8.837 14.250 -8.738 1.00 21.44 H new ATOM 0 HD13 LEU A 66 7.932 12.748 -8.434 1.00 21.44 H new ATOM 0 HD21 LEU A 66 5.520 13.600 -10.100 1.00 21.24 H new ATOM 0 HD22 LEU A 66 5.418 12.826 -8.500 1.00 21.24 H new ATOM 0 HD23 LEU A 66 4.606 14.383 -8.789 1.00 21.24 H new