USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 370 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 15 THR OG1 : rot 180:sc= 0.279 USER MOD Set 1.2: A 18 GLN : amide:sc= 1.47 K(o=1.8,f=-5!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 164:sc= 1.26 (180deg=1.12) USER MOD Single : A 30 LYS NZ :NH3+ -178:sc= 1.23 (180deg=1.23) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.245 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.272 K(o=-0.27,f=-2!) USER MOD Single : A 42 HIS : no HD1:sc= -0.117 X(o=-0.12,f=-0.0028) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 1.04 K(o=1,f=-0.19) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.0213 X(o=-0.021,f=0) USER MOD Single : A 57 ASN : amide:sc=-0.00668 K(o=-0.0067,f=-0.69) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 172 N ALA A 13 10.990 1.891 -5.065 1.00 21.22 N ATOM 173 CA ALA A 13 10.725 2.034 -3.638 1.00 5.11 C ATOM 174 C ALA A 13 9.853 0.916 -3.056 1.00 14.42 C ATOM 175 O ALA A 13 9.941 0.642 -1.856 1.00 71.11 O ATOM 176 CB ALA A 13 10.026 3.379 -3.424 1.00 50.42 C ATOM 0 HA ALA A 13 11.681 1.976 -3.118 1.00 5.11 H new ATOM 0 HB1 ALA A 13 9.814 3.514 -2.363 1.00 50.42 H new ATOM 0 HB2 ALA A 13 10.673 4.185 -3.771 1.00 50.42 H new ATOM 0 HB3 ALA A 13 9.092 3.397 -3.985 1.00 50.42 H new ATOM 182 N PHE A 14 9.003 0.300 -3.879 1.00 62.01 N ATOM 183 CA PHE A 14 8.083 -0.748 -3.485 1.00 33.00 C ATOM 184 C PHE A 14 8.119 -1.775 -4.609 1.00 62.22 C ATOM 185 O PHE A 14 7.980 -1.417 -5.789 1.00 1.22 O ATOM 186 CB PHE A 14 6.662 -0.198 -3.318 1.00 45.25 C ATOM 187 CG PHE A 14 6.475 1.004 -2.404 1.00 62.32 C ATOM 188 CD1 PHE A 14 6.822 2.288 -2.863 1.00 64.03 C ATOM 189 CD2 PHE A 14 5.894 0.864 -1.131 1.00 41.14 C ATOM 190 CE1 PHE A 14 6.624 3.422 -2.058 1.00 52.54 C ATOM 191 CE2 PHE A 14 5.669 2.002 -0.336 1.00 23.14 C ATOM 192 CZ PHE A 14 6.040 3.277 -0.790 1.00 34.40 C ATOM 0 H PHE A 14 8.940 0.531 -4.871 1.00 62.01 H new ATOM 0 HA PHE A 14 8.369 -1.182 -2.527 1.00 33.00 H new ATOM 0 HB2 PHE A 14 6.287 0.070 -4.306 1.00 45.25 H new ATOM 0 HB3 PHE A 14 6.031 -1.005 -2.945 1.00 45.25 H new ATOM 0 HD1 PHE A 14 7.247 2.403 -3.849 1.00 64.03 H new ATOM 0 HD2 PHE A 14 5.621 -0.115 -0.765 1.00 41.14 H new ATOM 0 HE1 PHE A 14 6.919 4.399 -2.412 1.00 52.54 H new ATOM 0 HE2 PHE A 14 5.206 1.894 0.634 1.00 23.14 H new ATOM 0 HZ PHE A 14 5.877 4.143 -0.166 1.00 34.40 H new ATOM 201 N THR A 15 8.334 -3.035 -4.255 1.00 3.44 N ATOM 202 CA THR A 15 8.477 -4.101 -5.234 1.00 44.33 C ATOM 203 C THR A 15 7.106 -4.478 -5.813 1.00 43.52 C ATOM 204 O THR A 15 6.087 -4.035 -5.289 1.00 74.33 O ATOM 205 CB THR A 15 9.207 -5.280 -4.579 1.00 43.32 C ATOM 206 OG1 THR A 15 8.495 -5.766 -3.461 1.00 44.22 O ATOM 207 CG2 THR A 15 10.621 -4.858 -4.153 1.00 25.24 C ATOM 0 H THR A 15 8.414 -3.345 -3.286 1.00 3.44 H new ATOM 0 HA THR A 15 9.080 -3.772 -6.080 1.00 44.33 H new ATOM 0 HB THR A 15 9.275 -6.081 -5.315 1.00 43.32 H new ATOM 0 HG1 THR A 15 8.983 -6.518 -3.064 1.00 44.22 H new ATOM 0 HG21 THR A 15 11.129 -5.704 -3.689 1.00 25.24 H new ATOM 0 HG22 THR A 15 11.183 -4.533 -5.029 1.00 25.24 H new ATOM 0 HG23 THR A 15 10.556 -4.038 -3.438 1.00 25.24 H new ATOM 215 N SER A 16 7.049 -5.335 -6.839 1.00 54.21 N ATOM 216 CA SER A 16 5.804 -5.968 -7.262 1.00 54.02 C ATOM 217 C SER A 16 5.058 -6.544 -6.065 1.00 41.44 C ATOM 218 O SER A 16 3.868 -6.302 -5.916 1.00 43.02 O ATOM 219 CB SER A 16 6.086 -7.095 -8.255 1.00 53.02 C ATOM 220 OG SER A 16 6.702 -6.603 -9.422 1.00 73.51 O ATOM 0 H SER A 16 7.861 -5.605 -7.393 1.00 54.21 H new ATOM 0 HA SER A 16 5.190 -5.204 -7.739 1.00 54.02 H new ATOM 0 HB2 SER A 16 6.729 -7.842 -7.789 1.00 53.02 H new ATOM 0 HB3 SER A 16 5.153 -7.595 -8.516 1.00 53.02 H new ATOM 0 HG SER A 16 6.873 -7.345 -10.039 1.00 73.51 H new ATOM 225 N GLU A 17 5.776 -7.277 -5.218 1.00 3.04 N ATOM 226 CA GLU A 17 5.226 -7.996 -4.093 1.00 33.42 C ATOM 227 C GLU A 17 4.698 -7.027 -3.037 1.00 23.32 C ATOM 228 O GLU A 17 3.568 -7.186 -2.585 1.00 21.44 O ATOM 229 CB GLU A 17 6.344 -8.888 -3.560 1.00 70.23 C ATOM 230 CG GLU A 17 5.839 -9.933 -2.568 1.00 22.54 C ATOM 231 CD GLU A 17 7.008 -10.812 -2.119 1.00 63.24 C ATOM 232 OE1 GLU A 17 7.974 -10.304 -1.500 1.00 72.12 O ATOM 233 OE2 GLU A 17 7.060 -12.005 -2.492 1.00 41.23 O ATOM 0 H GLU A 17 6.786 -7.384 -5.306 1.00 3.04 H new ATOM 0 HA GLU A 17 4.371 -8.606 -4.384 1.00 33.42 H new ATOM 0 HB2 GLU A 17 6.832 -9.391 -4.395 1.00 70.23 H new ATOM 0 HB3 GLU A 17 7.099 -8.268 -3.076 1.00 70.23 H new ATOM 0 HG2 GLU A 17 5.385 -9.443 -1.706 1.00 22.54 H new ATOM 0 HG3 GLU A 17 5.065 -10.546 -3.030 1.00 22.54 H new ATOM 238 N GLN A 18 5.499 -6.018 -2.668 1.00 25.23 N ATOM 239 CA GLN A 18 5.095 -5.019 -1.688 1.00 73.11 C ATOM 240 C GLN A 18 3.899 -4.222 -2.196 1.00 33.24 C ATOM 241 O GLN A 18 2.981 -3.968 -1.429 1.00 4.42 O ATOM 242 CB GLN A 18 6.265 -4.082 -1.357 1.00 25.10 C ATOM 243 CG GLN A 18 7.292 -4.782 -0.451 1.00 23.11 C ATOM 244 CD GLN A 18 8.634 -4.060 -0.383 1.00 41.53 C ATOM 245 OE1 GLN A 18 9.052 -3.404 -1.335 1.00 52.14 O ATOM 246 NE2 GLN A 18 9.369 -4.252 0.700 1.00 50.52 N ATOM 0 H GLN A 18 6.438 -5.878 -3.042 1.00 25.23 H new ATOM 0 HA GLN A 18 4.800 -5.536 -0.775 1.00 73.11 H new ATOM 0 HB2 GLN A 18 6.749 -3.759 -2.279 1.00 25.10 H new ATOM 0 HB3 GLN A 18 5.890 -3.186 -0.863 1.00 25.10 H new ATOM 0 HG2 GLN A 18 6.881 -4.864 0.555 1.00 23.11 H new ATOM 0 HG3 GLN A 18 7.452 -5.797 -0.814 1.00 23.11 H new ATOM 0 HE21 GLN A 18 8.999 -4.800 1.477 1.00 50.52 H new ATOM 0 HE22 GLN A 18 10.305 -3.852 0.758 1.00 50.52 H new ATOM 253 N LEU A 19 3.906 -3.808 -3.466 1.00 2.13 N ATOM 254 CA LEU A 19 2.805 -3.049 -4.042 1.00 64.33 C ATOM 255 C LEU A 19 1.540 -3.884 -4.086 1.00 65.34 C ATOM 256 O LEU A 19 0.470 -3.344 -3.840 1.00 31.03 O ATOM 257 CB LEU A 19 3.134 -2.594 -5.472 1.00 54.45 C ATOM 258 CG LEU A 19 4.118 -1.420 -5.526 1.00 65.25 C ATOM 259 CD1 LEU A 19 4.543 -1.194 -6.978 1.00 4.50 C ATOM 260 CD2 LEU A 19 3.513 -0.128 -4.962 1.00 74.15 C ATOM 0 H LEU A 19 4.671 -3.990 -4.115 1.00 2.13 H new ATOM 0 HA LEU A 19 2.652 -2.176 -3.407 1.00 64.33 H new ATOM 0 HB2 LEU A 19 3.552 -3.435 -6.026 1.00 54.45 H new ATOM 0 HB3 LEU A 19 2.211 -2.308 -5.976 1.00 54.45 H new ATOM 0 HG LEU A 19 4.978 -1.674 -4.906 1.00 65.25 H new ATOM 0 HD11 LEU A 19 5.243 -0.360 -7.027 1.00 4.50 H new ATOM 0 HD12 LEU A 19 5.024 -2.094 -7.361 1.00 4.50 H new ATOM 0 HD13 LEU A 19 3.665 -0.966 -7.583 1.00 4.50 H new ATOM 0 HD21 LEU A 19 4.248 0.674 -5.022 1.00 74.15 H new ATOM 0 HD22 LEU A 19 2.631 0.144 -5.542 1.00 74.15 H new ATOM 0 HD23 LEU A 19 3.229 -0.283 -3.921 1.00 74.15 H new ATOM 271 N LEU A 20 1.658 -5.157 -4.467 1.00 13.31 N ATOM 272 CA LEU A 20 0.521 -6.042 -4.618 1.00 11.31 C ATOM 273 C LEU A 20 -0.107 -6.298 -3.248 1.00 53.14 C ATOM 274 O LEU A 20 -1.313 -6.137 -3.098 1.00 24.52 O ATOM 275 CB LEU A 20 0.963 -7.307 -5.371 1.00 43.43 C ATOM 276 CG LEU A 20 -0.154 -8.273 -5.803 1.00 73.12 C ATOM 277 CD1 LEU A 20 -0.593 -9.166 -4.650 1.00 10.42 C ATOM 278 CD2 LEU A 20 -1.360 -7.585 -6.457 1.00 51.11 C ATOM 0 H LEU A 20 2.553 -5.597 -4.679 1.00 13.31 H new ATOM 0 HA LEU A 20 -0.265 -5.591 -5.224 1.00 11.31 H new ATOM 0 HB2 LEU A 20 1.512 -7.000 -6.261 1.00 43.43 H new ATOM 0 HB3 LEU A 20 1.662 -7.854 -4.738 1.00 43.43 H new ATOM 0 HG LEU A 20 0.288 -8.896 -6.581 1.00 73.12 H new ATOM 0 HD11 LEU A 20 -1.383 -9.836 -4.989 1.00 10.42 H new ATOM 0 HD12 LEU A 20 0.256 -9.753 -4.301 1.00 10.42 H new ATOM 0 HD13 LEU A 20 -0.967 -8.548 -3.833 1.00 10.42 H new ATOM 0 HD21 LEU A 20 -2.102 -8.335 -6.732 1.00 51.11 H new ATOM 0 HD22 LEU A 20 -1.802 -6.879 -5.754 1.00 51.11 H new ATOM 0 HD23 LEU A 20 -1.034 -7.052 -7.350 1.00 51.11 H new ATOM 289 N GLU A 21 0.694 -6.648 -2.242 1.00 52.33 N ATOM 290 CA GLU A 21 0.208 -6.842 -0.877 1.00 53.21 C ATOM 291 C GLU A 21 -0.384 -5.538 -0.297 1.00 72.24 C ATOM 292 O GLU A 21 -1.240 -5.608 0.583 1.00 71.52 O ATOM 293 CB GLU A 21 1.357 -7.376 0.000 1.00 33.41 C ATOM 294 CG GLU A 21 1.814 -8.821 -0.320 1.00 54.12 C ATOM 295 CD GLU A 21 1.042 -9.899 0.460 1.00 45.12 C ATOM 296 OE1 GLU A 21 1.459 -10.221 1.598 1.00 71.35 O ATOM 297 OE2 GLU A 21 0.018 -10.437 -0.027 1.00 65.43 O ATOM 0 H GLU A 21 1.696 -6.805 -2.350 1.00 52.33 H new ATOM 0 HA GLU A 21 -0.599 -7.574 -0.890 1.00 53.21 H new ATOM 0 HB2 GLU A 21 2.213 -6.710 -0.105 1.00 33.41 H new ATOM 0 HB3 GLU A 21 1.046 -7.333 1.044 1.00 33.41 H new ATOM 0 HG2 GLU A 21 1.695 -9.002 -1.388 1.00 54.12 H new ATOM 0 HG3 GLU A 21 2.877 -8.915 -0.097 1.00 54.12 H new ATOM 302 N LEU A 22 0.015 -4.364 -0.799 1.00 64.55 N ATOM 303 CA LEU A 22 -0.509 -3.068 -0.376 1.00 2.23 C ATOM 304 C LEU A 22 -1.866 -2.796 -1.012 1.00 51.34 C ATOM 305 O LEU A 22 -2.771 -2.355 -0.313 1.00 34.12 O ATOM 306 CB LEU A 22 0.479 -1.955 -0.764 1.00 10.31 C ATOM 307 CG LEU A 22 1.359 -1.373 0.366 1.00 14.40 C ATOM 308 CD1 LEU A 22 1.901 -2.373 1.397 1.00 30.32 C ATOM 309 CD2 LEU A 22 2.553 -0.643 -0.264 1.00 51.35 C ATOM 0 H LEU A 22 0.727 -4.291 -1.526 1.00 64.55 H new ATOM 0 HA LEU A 22 -0.633 -3.085 0.707 1.00 2.23 H new ATOM 0 HB2 LEU A 22 1.138 -2.343 -1.541 1.00 10.31 H new ATOM 0 HB3 LEU A 22 -0.089 -1.137 -1.207 1.00 10.31 H new ATOM 0 HG LEU A 22 0.691 -0.717 0.924 1.00 14.40 H new ATOM 0 HD11 LEU A 22 2.502 -1.844 2.136 1.00 30.32 H new ATOM 0 HD12 LEU A 22 1.068 -2.870 1.895 1.00 30.32 H new ATOM 0 HD13 LEU A 22 2.518 -3.117 0.893 1.00 30.32 H new ATOM 0 HD21 LEU A 22 3.182 -0.228 0.523 1.00 51.35 H new ATOM 0 HD22 LEU A 22 3.135 -1.345 -0.861 1.00 51.35 H new ATOM 0 HD23 LEU A 22 2.191 0.163 -0.902 1.00 51.35 H new ATOM 320 N GLU A 23 -2.044 -3.012 -2.317 1.00 24.20 N ATOM 321 CA GLU A 23 -3.318 -2.745 -2.962 1.00 52.11 C ATOM 322 C GLU A 23 -4.411 -3.698 -2.479 1.00 1.40 C ATOM 323 O GLU A 23 -5.590 -3.336 -2.502 1.00 61.42 O ATOM 324 CB GLU A 23 -3.168 -2.731 -4.483 1.00 70.34 C ATOM 325 CG GLU A 23 -2.630 -4.046 -5.058 1.00 44.41 C ATOM 326 CD GLU A 23 -3.062 -4.250 -6.505 1.00 2.13 C ATOM 327 OE1 GLU A 23 -4.284 -4.388 -6.746 1.00 4.30 O ATOM 328 OE2 GLU A 23 -2.228 -4.156 -7.439 1.00 61.22 O ATOM 0 H GLU A 23 -1.321 -3.370 -2.941 1.00 24.20 H new ATOM 0 HA GLU A 23 -3.643 -1.747 -2.668 1.00 52.11 H new ATOM 0 HB2 GLU A 23 -4.137 -2.517 -4.933 1.00 70.34 H new ATOM 0 HB3 GLU A 23 -2.498 -1.919 -4.766 1.00 70.34 H new ATOM 0 HG2 GLU A 23 -1.542 -4.050 -5.000 1.00 44.41 H new ATOM 0 HG3 GLU A 23 -2.985 -4.880 -4.452 1.00 44.41 H new ATOM 333 N LYS A 24 -4.043 -4.882 -1.981 1.00 65.24 N ATOM 334 CA LYS A 24 -4.963 -5.780 -1.280 1.00 25.32 C ATOM 335 C LYS A 24 -5.553 -5.122 -0.036 1.00 51.03 C ATOM 336 O LYS A 24 -6.648 -5.504 0.367 1.00 70.54 O ATOM 337 CB LYS A 24 -4.218 -7.060 -0.865 1.00 12.14 C ATOM 338 CG LYS A 24 -4.619 -8.293 -1.679 1.00 44.14 C ATOM 339 CD LYS A 24 -3.955 -8.368 -3.058 1.00 3.02 C ATOM 340 CE LYS A 24 -4.732 -7.653 -4.162 1.00 32.50 C ATOM 341 NZ LYS A 24 -5.882 -8.456 -4.619 1.00 22.50 N ATOM 0 H LYS A 24 -3.093 -5.246 -2.054 1.00 65.24 H new ATOM 0 HA LYS A 24 -5.779 -6.019 -1.962 1.00 25.32 H new ATOM 0 HB2 LYS A 24 -3.146 -6.897 -0.972 1.00 12.14 H new ATOM 0 HB3 LYS A 24 -4.407 -7.255 0.191 1.00 12.14 H new ATOM 0 HG2 LYS A 24 -4.362 -9.189 -1.114 1.00 44.14 H new ATOM 0 HG3 LYS A 24 -5.701 -8.296 -1.807 1.00 44.14 H new ATOM 0 HD2 LYS A 24 -2.956 -7.936 -2.993 1.00 3.02 H new ATOM 0 HD3 LYS A 24 -3.832 -9.415 -3.334 1.00 3.02 H new ATOM 0 HE2 LYS A 24 -5.083 -6.688 -3.795 1.00 32.50 H new ATOM 0 HE3 LYS A 24 -4.069 -7.452 -5.004 1.00 32.50 H new ATOM 0 HZ1 LYS A 24 -6.388 -7.942 -5.368 1.00 22.50 H new ATOM 0 HZ2 LYS A 24 -5.544 -9.366 -4.991 1.00 22.50 H new ATOM 0 HZ3 LYS A 24 -6.526 -8.626 -3.820 1.00 22.50 H new ATOM 351 N GLU A 25 -4.878 -4.141 0.565 1.00 23.23 N ATOM 352 CA GLU A 25 -5.349 -3.527 1.798 1.00 24.21 C ATOM 353 C GLU A 25 -6.662 -2.786 1.540 1.00 33.41 C ATOM 354 O GLU A 25 -7.553 -2.793 2.377 1.00 11.13 O ATOM 355 CB GLU A 25 -4.260 -2.628 2.423 1.00 71.52 C ATOM 356 CG GLU A 25 -4.307 -1.118 2.116 1.00 5.11 C ATOM 357 CD GLU A 25 -5.253 -0.297 3.026 1.00 21.42 C ATOM 358 OE1 GLU A 25 -5.678 -0.815 4.089 1.00 11.31 O ATOM 359 OE2 GLU A 25 -5.429 0.914 2.755 1.00 21.33 O ATOM 0 H GLU A 25 -4.001 -3.757 0.213 1.00 23.23 H new ATOM 0 HA GLU A 25 -5.554 -4.304 2.534 1.00 24.21 H new ATOM 0 HB2 GLU A 25 -4.306 -2.751 3.505 1.00 71.52 H new ATOM 0 HB3 GLU A 25 -3.290 -3.005 2.100 1.00 71.52 H new ATOM 0 HG2 GLU A 25 -3.299 -0.713 2.204 1.00 5.11 H new ATOM 0 HG3 GLU A 25 -4.615 -0.982 1.079 1.00 5.11 H new ATOM 364 N PHE A 26 -6.831 -2.168 0.371 1.00 1.23 N ATOM 365 CA PHE A 26 -7.879 -1.168 0.167 1.00 41.01 C ATOM 366 C PHE A 26 -9.245 -1.811 -0.135 1.00 2.10 C ATOM 367 O PHE A 26 -10.228 -1.100 -0.359 1.00 33.24 O ATOM 368 CB PHE A 26 -7.431 -0.172 -0.920 1.00 5.42 C ATOM 369 CG PHE A 26 -7.997 1.226 -0.750 1.00 34.10 C ATOM 370 CD1 PHE A 26 -7.439 2.084 0.215 1.00 61.24 C ATOM 371 CD2 PHE A 26 -9.049 1.684 -1.565 1.00 21.24 C ATOM 372 CE1 PHE A 26 -7.923 3.392 0.365 1.00 72.43 C ATOM 373 CE2 PHE A 26 -9.521 3.003 -1.430 1.00 64.12 C ATOM 374 CZ PHE A 26 -8.958 3.854 -0.464 1.00 2.32 C ATOM 0 H PHE A 26 -6.254 -2.343 -0.451 1.00 1.23 H new ATOM 0 HA PHE A 26 -8.025 -0.614 1.095 1.00 41.01 H new ATOM 0 HB2 PHE A 26 -6.343 -0.114 -0.919 1.00 5.42 H new ATOM 0 HB3 PHE A 26 -7.729 -0.557 -1.895 1.00 5.42 H new ATOM 0 HD1 PHE A 26 -6.634 1.734 0.844 1.00 61.24 H new ATOM 0 HD2 PHE A 26 -9.494 1.023 -2.294 1.00 21.24 H new ATOM 0 HE1 PHE A 26 -7.500 4.042 1.117 1.00 72.43 H new ATOM 0 HE2 PHE A 26 -10.315 3.361 -2.068 1.00 64.12 H new ATOM 0 HZ PHE A 26 -9.322 4.865 -0.359 1.00 2.32 H new ATOM 383 N HIS A 27 -9.303 -3.146 -0.169 1.00 41.44 N ATOM 384 CA HIS A 27 -10.457 -3.947 -0.549 1.00 53.01 C ATOM 385 C HIS A 27 -11.624 -3.710 0.421 1.00 1.33 C ATOM 386 O HIS A 27 -12.763 -3.532 -0.014 1.00 4.31 O ATOM 387 CB HIS A 27 -10.026 -5.427 -0.584 1.00 51.33 C ATOM 388 CG HIS A 27 -10.315 -6.119 -1.892 1.00 71.43 C ATOM 389 ND1 HIS A 27 -11.215 -7.137 -2.108 1.00 34.50 N ATOM 390 CD2 HIS A 27 -9.650 -5.909 -3.069 1.00 71.12 C ATOM 391 CE1 HIS A 27 -11.117 -7.515 -3.396 1.00 1.22 C ATOM 392 NE2 HIS A 27 -10.139 -6.825 -4.009 1.00 73.45 N ATOM 0 H HIS A 27 -8.500 -3.722 0.082 1.00 41.44 H new ATOM 0 HA HIS A 27 -10.812 -3.657 -1.538 1.00 53.01 H new ATOM 0 HB2 HIS A 27 -8.957 -5.488 -0.381 1.00 51.33 H new ATOM 0 HB3 HIS A 27 -10.534 -5.962 0.218 1.00 51.33 H new ATOM 0 HD2 HIS A 27 -8.884 -5.168 -3.243 1.00 71.12 H new ATOM 0 HE1 HIS A 27 -11.735 -8.264 -3.869 1.00 1.22 H new ATOM 0 HE2 HIS A 27 -9.817 -6.945 -4.969 1.00 73.45 H new ATOM 399 N CYS A 28 -11.352 -3.668 1.726 1.00 12.10 N ATOM 400 CA CYS A 28 -12.322 -3.423 2.792 1.00 44.32 C ATOM 401 C CYS A 28 -11.821 -2.281 3.680 1.00 33.10 C ATOM 402 O CYS A 28 -12.551 -1.316 3.925 1.00 43.23 O ATOM 403 CB CYS A 28 -12.540 -4.708 3.612 1.00 74.21 C ATOM 404 SG CYS A 28 -13.085 -6.079 2.546 1.00 41.21 S ATOM 0 H CYS A 28 -10.407 -3.810 2.084 1.00 12.10 H new ATOM 0 HA CYS A 28 -13.280 -3.134 2.360 1.00 44.32 H new ATOM 0 HB2 CYS A 28 -11.614 -4.982 4.118 1.00 74.21 H new ATOM 0 HB3 CYS A 28 -13.285 -4.527 4.387 1.00 74.21 H new ATOM 0 HG CYS A 28 -13.258 -7.147 3.267 1.00 41.21 H new ATOM 409 N LYS A 29 -10.583 -2.380 4.163 1.00 62.43 N ATOM 410 CA LYS A 29 -9.925 -1.337 4.935 1.00 1.30 C ATOM 411 C LYS A 29 -9.706 -0.111 4.049 1.00 25.40 C ATOM 412 O LYS A 29 -9.717 -0.198 2.819 1.00 4.00 O ATOM 413 CB LYS A 29 -8.593 -1.866 5.483 1.00 4.43 C ATOM 414 CG LYS A 29 -8.756 -3.039 6.462 1.00 43.21 C ATOM 415 CD LYS A 29 -8.979 -2.526 7.881 1.00 70.53 C ATOM 416 CE LYS A 29 -9.195 -3.709 8.820 1.00 1.12 C ATOM 417 NZ LYS A 29 -9.241 -3.263 10.221 1.00 62.43 N ATOM 0 H LYS A 29 -10.001 -3.206 4.023 1.00 62.43 H new ATOM 0 HA LYS A 29 -10.551 -1.046 5.779 1.00 1.30 H new ATOM 0 HB2 LYS A 29 -7.966 -2.183 4.649 1.00 4.43 H new ATOM 0 HB3 LYS A 29 -8.068 -1.054 5.986 1.00 4.43 H new ATOM 0 HG2 LYS A 29 -9.598 -3.660 6.157 1.00 43.21 H new ATOM 0 HG3 LYS A 29 -7.868 -3.670 6.433 1.00 43.21 H new ATOM 0 HD2 LYS A 29 -8.119 -1.941 8.207 1.00 70.53 H new ATOM 0 HD3 LYS A 29 -9.844 -1.863 7.908 1.00 70.53 H new ATOM 0 HE2 LYS A 29 -10.125 -4.217 8.565 1.00 1.12 H new ATOM 0 HE3 LYS A 29 -8.391 -4.433 8.691 1.00 1.12 H new ATOM 0 HZ1 LYS A 29 -9.651 -4.015 10.811 1.00 62.43 H new ATOM 0 HZ2 LYS A 29 -8.277 -3.051 10.550 1.00 62.43 H new ATOM 0 HZ3 LYS A 29 -9.827 -2.407 10.294 1.00 62.43 H new ATOM 427 N LYS A 30 -9.547 1.047 4.689 1.00 14.52 N ATOM 428 CA LYS A 30 -9.280 2.330 4.045 1.00 70.01 C ATOM 429 C LYS A 30 -8.253 3.145 4.844 1.00 74.44 C ATOM 430 O LYS A 30 -8.098 4.341 4.571 1.00 12.32 O ATOM 431 CB LYS A 30 -10.613 3.100 3.887 1.00 64.35 C ATOM 432 CG LYS A 30 -11.693 2.453 3.001 1.00 2.20 C ATOM 433 CD LYS A 30 -11.335 2.404 1.511 1.00 13.22 C ATOM 434 CE LYS A 30 -12.517 1.852 0.702 1.00 1.31 C ATOM 435 NZ LYS A 30 -12.095 0.913 -0.357 1.00 74.32 N ATOM 0 H LYS A 30 -9.603 1.119 5.705 1.00 14.52 H new ATOM 0 HA LYS A 30 -8.849 2.158 3.059 1.00 70.01 H new ATOM 0 HB2 LYS A 30 -11.036 3.252 4.880 1.00 64.35 H new ATOM 0 HB3 LYS A 30 -10.388 4.086 3.481 1.00 64.35 H new ATOM 0 HG2 LYS A 30 -11.876 1.438 3.353 1.00 2.20 H new ATOM 0 HG3 LYS A 30 -12.625 3.005 3.122 1.00 2.20 H new ATOM 0 HD2 LYS A 30 -11.077 3.403 1.158 1.00 13.22 H new ATOM 0 HD3 LYS A 30 -10.457 1.776 1.361 1.00 13.22 H new ATOM 0 HE2 LYS A 30 -13.208 1.346 1.376 1.00 1.31 H new ATOM 0 HE3 LYS A 30 -13.062 2.681 0.250 1.00 1.31 H new ATOM 0 HZ1 LYS A 30 -12.928 0.597 -0.893 1.00 74.32 H new ATOM 0 HZ2 LYS A 30 -11.430 1.390 -0.999 1.00 74.32 H new ATOM 0 HZ3 LYS A 30 -11.629 0.090 0.075 1.00 74.32 H new ATOM 445 N TYR A 31 -7.633 2.591 5.894 1.00 53.12 N ATOM 446 CA TYR A 31 -6.752 3.256 6.865 1.00 65.04 C ATOM 447 C TYR A 31 -6.182 2.183 7.807 1.00 22.33 C ATOM 448 O TYR A 31 -6.634 1.042 7.760 1.00 70.24 O ATOM 449 CB TYR A 31 -7.520 4.312 7.694 1.00 24.31 C ATOM 450 CG TYR A 31 -8.781 3.773 8.344 1.00 54.22 C ATOM 451 CD1 TYR A 31 -9.967 3.703 7.592 1.00 32.13 C ATOM 452 CD2 TYR A 31 -8.763 3.277 9.661 1.00 10.12 C ATOM 453 CE1 TYR A 31 -11.106 3.065 8.106 1.00 70.34 C ATOM 454 CE2 TYR A 31 -9.910 2.667 10.197 1.00 52.22 C ATOM 455 CZ TYR A 31 -11.071 2.524 9.409 1.00 31.43 C ATOM 456 OH TYR A 31 -12.131 1.833 9.894 1.00 13.12 O ATOM 0 H TYR A 31 -7.741 1.598 6.102 1.00 53.12 H new ATOM 0 HA TYR A 31 -5.955 3.770 6.328 1.00 65.04 H new ATOM 0 HB2 TYR A 31 -6.861 4.704 8.469 1.00 24.31 H new ATOM 0 HB3 TYR A 31 -7.784 5.149 7.047 1.00 24.31 H new ATOM 0 HD1 TYR A 31 -10.002 4.145 6.607 1.00 32.13 H new ATOM 0 HD2 TYR A 31 -7.868 3.365 10.259 1.00 10.12 H new ATOM 0 HE1 TYR A 31 -12.003 2.988 7.509 1.00 70.34 H new ATOM 0 HE2 TYR A 31 -9.902 2.307 11.215 1.00 52.22 H new ATOM 0 HH TYR A 31 -11.935 1.531 10.806 1.00 13.12 H new ATOM 465 N LEU A 32 -5.222 2.545 8.673 1.00 62.45 N ATOM 466 CA LEU A 32 -4.595 1.659 9.662 1.00 14.43 C ATOM 467 C LEU A 32 -4.400 2.392 10.983 1.00 31.43 C ATOM 468 O LEU A 32 -4.140 3.608 11.008 1.00 33.10 O ATOM 469 CB LEU A 32 -3.196 1.195 9.204 1.00 71.42 C ATOM 470 CG LEU A 32 -3.087 0.445 7.866 1.00 72.24 C ATOM 471 CD1 LEU A 32 -1.613 0.105 7.631 1.00 73.01 C ATOM 472 CD2 LEU A 32 -3.894 -0.847 7.777 1.00 3.13 C ATOM 0 H LEU A 32 -4.850 3.494 8.704 1.00 62.45 H new ATOM 0 HA LEU A 32 -5.259 0.802 9.775 1.00 14.43 H new ATOM 0 HB2 LEU A 32 -2.554 2.074 9.147 1.00 71.42 H new ATOM 0 HB3 LEU A 32 -2.786 0.551 9.982 1.00 71.42 H new ATOM 0 HG LEU A 32 -3.504 1.112 7.111 1.00 72.24 H new ATOM 0 HD11 LEU A 32 -1.509 -0.429 6.686 1.00 73.01 H new ATOM 0 HD12 LEU A 32 -1.029 1.025 7.595 1.00 73.01 H new ATOM 0 HD13 LEU A 32 -1.250 -0.523 8.444 1.00 73.01 H new ATOM 0 HD21 LEU A 32 -3.750 -1.299 6.796 1.00 3.13 H new ATOM 0 HD22 LEU A 32 -3.558 -1.540 8.549 1.00 3.13 H new ATOM 0 HD23 LEU A 32 -4.951 -0.626 7.923 1.00 3.13 H new ATOM 483 N SER A 33 -4.446 1.626 12.064 1.00 41.55 N ATOM 484 CA SER A 33 -4.078 2.035 13.400 1.00 65.01 C ATOM 485 C SER A 33 -2.552 2.060 13.553 1.00 61.22 C ATOM 486 O SER A 33 -1.814 1.668 12.643 1.00 10.53 O ATOM 487 CB SER A 33 -4.782 1.088 14.379 1.00 4.41 C ATOM 488 OG SER A 33 -4.281 -0.230 14.330 1.00 52.01 O ATOM 0 H SER A 33 -4.757 0.655 12.024 1.00 41.55 H new ATOM 0 HA SER A 33 -4.402 3.053 13.615 1.00 65.01 H new ATOM 0 HB2 SER A 33 -4.672 1.475 15.392 1.00 4.41 H new ATOM 0 HB3 SER A 33 -5.849 1.073 14.157 1.00 4.41 H new ATOM 0 HG SER A 33 -4.764 -0.788 14.974 1.00 52.01 H new ATOM 493 N LEU A 34 -2.076 2.493 14.721 1.00 43.34 N ATOM 494 CA LEU A 34 -0.687 2.363 15.170 1.00 43.54 C ATOM 495 C LEU A 34 -0.205 0.919 15.008 1.00 74.22 C ATOM 496 O LEU A 34 0.874 0.665 14.466 1.00 2.22 O ATOM 497 CB LEU A 34 -0.614 2.765 16.655 1.00 21.11 C ATOM 498 CG LEU A 34 -0.510 4.279 16.912 1.00 30.04 C ATOM 499 CD1 LEU A 34 -1.268 4.696 18.177 1.00 23.41 C ATOM 500 CD2 LEU A 34 0.955 4.712 17.041 1.00 41.30 C ATOM 0 H LEU A 34 -2.668 2.961 15.407 1.00 43.34 H new ATOM 0 HA LEU A 34 -0.049 3.010 14.568 1.00 43.54 H new ATOM 0 HB2 LEU A 34 -1.500 2.385 17.163 1.00 21.11 H new ATOM 0 HB3 LEU A 34 0.248 2.274 17.107 1.00 21.11 H new ATOM 0 HG LEU A 34 -0.964 4.775 16.054 1.00 30.04 H new ATOM 0 HD11 LEU A 34 -1.169 5.772 18.322 1.00 23.41 H new ATOM 0 HD12 LEU A 34 -2.322 4.439 18.071 1.00 23.41 H new ATOM 0 HD13 LEU A 34 -0.852 4.174 19.039 1.00 23.41 H new ATOM 0 HD21 LEU A 34 1.002 5.786 17.222 1.00 41.30 H new ATOM 0 HD22 LEU A 34 1.419 4.183 17.873 1.00 41.30 H new ATOM 0 HD23 LEU A 34 1.487 4.476 16.119 1.00 41.30 H new ATOM 511 N THR A 35 -1.010 -0.020 15.492 1.00 70.40 N ATOM 512 CA THR A 35 -0.760 -1.451 15.458 1.00 21.55 C ATOM 513 C THR A 35 -0.711 -1.929 14.009 1.00 50.10 C ATOM 514 O THR A 35 0.313 -2.447 13.565 1.00 52.34 O ATOM 515 CB THR A 35 -1.862 -2.155 16.267 1.00 23.33 C ATOM 516 OG1 THR A 35 -1.972 -1.528 17.530 1.00 25.25 O ATOM 517 CG2 THR A 35 -1.604 -3.649 16.461 1.00 30.42 C ATOM 0 H THR A 35 -1.897 0.210 15.940 1.00 70.40 H new ATOM 0 HA THR A 35 0.203 -1.692 15.907 1.00 21.55 H new ATOM 0 HB THR A 35 -2.789 -2.067 15.700 1.00 23.33 H new ATOM 0 HG1 THR A 35 -2.674 -1.968 18.054 1.00 25.25 H new ATOM 0 HG21 THR A 35 -2.418 -4.087 17.039 1.00 30.42 H new ATOM 0 HG22 THR A 35 -1.546 -4.138 15.488 1.00 30.42 H new ATOM 0 HG23 THR A 35 -0.664 -3.790 16.994 1.00 30.42 H new ATOM 525 N GLU A 36 -1.805 -1.737 13.268 1.00 22.42 N ATOM 526 CA GLU A 36 -1.970 -2.283 11.926 1.00 1.41 C ATOM 527 C GLU A 36 -0.867 -1.776 10.982 1.00 52.24 C ATOM 528 O GLU A 36 -0.362 -2.523 10.142 1.00 14.23 O ATOM 529 CB GLU A 36 -3.368 -1.921 11.411 1.00 13.20 C ATOM 530 CG GLU A 36 -4.529 -2.591 12.160 1.00 25.50 C ATOM 531 CD GLU A 36 -5.878 -2.018 11.706 1.00 64.34 C ATOM 532 OE1 GLU A 36 -6.072 -0.779 11.675 1.00 33.23 O ATOM 533 OE2 GLU A 36 -6.792 -2.823 11.403 1.00 62.14 O ATOM 0 H GLU A 36 -2.606 -1.193 13.589 1.00 22.42 H new ATOM 0 HA GLU A 36 -1.876 -3.368 11.960 1.00 1.41 H new ATOM 0 HB2 GLU A 36 -3.492 -0.840 11.471 1.00 13.20 H new ATOM 0 HB3 GLU A 36 -3.432 -2.191 10.357 1.00 13.20 H new ATOM 0 HG2 GLU A 36 -4.508 -3.666 11.983 1.00 25.50 H new ATOM 0 HG3 GLU A 36 -4.409 -2.442 13.233 1.00 25.50 H new ATOM 538 N ARG A 37 -0.437 -0.520 11.151 1.00 63.15 N ATOM 539 CA ARG A 37 0.670 0.046 10.387 1.00 53.55 C ATOM 540 C ARG A 37 1.965 -0.723 10.629 1.00 43.32 C ATOM 541 O ARG A 37 2.670 -0.995 9.659 1.00 22.34 O ATOM 542 CB ARG A 37 0.764 1.543 10.701 1.00 63.34 C ATOM 543 CG ARG A 37 1.849 2.260 9.887 1.00 11.10 C ATOM 544 CD ARG A 37 1.765 3.779 10.069 1.00 52.23 C ATOM 545 NE ARG A 37 2.028 4.171 11.466 1.00 44.42 N ATOM 546 CZ ARG A 37 1.455 5.151 12.174 1.00 5.13 C ATOM 547 NH1 ARG A 37 0.417 5.845 11.716 1.00 44.40 N ATOM 548 NH2 ARG A 37 1.927 5.454 13.374 1.00 21.03 N ATOM 0 H ARG A 37 -0.849 0.128 11.822 1.00 63.15 H new ATOM 0 HA ARG A 37 0.487 -0.056 9.317 1.00 53.55 H new ATOM 0 HB2 ARG A 37 -0.200 2.011 10.503 1.00 63.34 H new ATOM 0 HB3 ARG A 37 0.969 1.673 11.764 1.00 63.34 H new ATOM 0 HG2 ARG A 37 2.833 1.908 10.197 1.00 11.10 H new ATOM 0 HG3 ARG A 37 1.740 2.011 8.831 1.00 11.10 H new ATOM 0 HD2 ARG A 37 2.485 4.266 9.412 1.00 52.23 H new ATOM 0 HD3 ARG A 37 0.776 4.128 9.772 1.00 52.23 H new ATOM 0 HE ARG A 37 2.737 3.625 11.955 1.00 44.42 H new ATOM 0 HH11 ARG A 37 0.031 5.637 10.795 1.00 44.40 H new ATOM 0 HH12 ARG A 37 0.007 6.585 12.286 1.00 44.40 H new ATOM 0 HH21 ARG A 37 2.723 4.941 13.753 1.00 21.03 H new ATOM 0 HH22 ARG A 37 1.495 6.200 13.919 1.00 21.03 H new ATOM 559 N SER A 38 2.284 -1.083 11.874 1.00 10.55 N ATOM 560 CA SER A 38 3.472 -1.883 12.156 1.00 50.01 C ATOM 561 C SER A 38 3.323 -3.287 11.553 1.00 41.33 C ATOM 562 O SER A 38 4.312 -3.822 11.056 1.00 51.31 O ATOM 563 CB SER A 38 3.721 -1.938 13.670 1.00 70.22 C ATOM 564 OG SER A 38 5.002 -2.474 13.953 1.00 74.40 O ATOM 0 H SER A 38 1.737 -0.833 12.698 1.00 10.55 H new ATOM 0 HA SER A 38 4.341 -1.416 11.692 1.00 50.01 H new ATOM 0 HB2 SER A 38 3.640 -0.936 14.092 1.00 70.22 H new ATOM 0 HB3 SER A 38 2.954 -2.548 14.147 1.00 70.22 H new ATOM 0 HG SER A 38 5.139 -2.498 14.923 1.00 74.40 H new ATOM 569 N GLN A 39 2.123 -3.882 11.556 1.00 21.12 N ATOM 570 CA GLN A 39 1.905 -5.228 11.025 1.00 54.02 C ATOM 571 C GLN A 39 2.321 -5.296 9.554 1.00 45.35 C ATOM 572 O GLN A 39 3.264 -6.026 9.229 1.00 14.30 O ATOM 573 CB GLN A 39 0.447 -5.684 11.182 1.00 53.30 C ATOM 574 CG GLN A 39 0.006 -5.849 12.640 1.00 33.21 C ATOM 575 CD GLN A 39 -1.460 -6.260 12.717 1.00 72.13 C ATOM 576 OE1 GLN A 39 -2.312 -5.725 12.018 1.00 65.50 O ATOM 577 NE2 GLN A 39 -1.803 -7.199 13.571 1.00 65.33 N ATOM 0 H GLN A 39 1.280 -3.443 11.926 1.00 21.12 H new ATOM 0 HA GLN A 39 2.526 -5.908 11.608 1.00 54.02 H new ATOM 0 HB2 GLN A 39 -0.205 -4.960 10.694 1.00 53.30 H new ATOM 0 HB3 GLN A 39 0.315 -6.633 10.662 1.00 53.30 H new ATOM 0 HG2 GLN A 39 0.626 -6.600 13.130 1.00 33.21 H new ATOM 0 HG3 GLN A 39 0.155 -4.913 13.178 1.00 33.21 H new ATOM 0 HE21 GLN A 39 -1.093 -7.644 14.152 1.00 65.33 H new ATOM 0 HE22 GLN A 39 -2.779 -7.483 13.652 1.00 65.33 H new ATOM 584 N ILE A 40 1.634 -4.530 8.697 1.00 30.44 N ATOM 585 CA ILE A 40 1.867 -4.494 7.253 1.00 64.25 C ATOM 586 C ILE A 40 3.306 -4.034 6.971 1.00 45.22 C ATOM 587 O ILE A 40 3.929 -4.534 6.034 1.00 50.21 O ATOM 588 CB ILE A 40 0.772 -3.610 6.594 1.00 1.31 C ATOM 589 CG1 ILE A 40 -0.582 -4.366 6.569 1.00 1.01 C ATOM 590 CG2 ILE A 40 1.084 -3.148 5.160 1.00 64.32 C ATOM 591 CD1 ILE A 40 -1.774 -3.446 6.833 1.00 34.33 C ATOM 0 H ILE A 40 0.885 -3.906 8.998 1.00 30.44 H new ATOM 0 HA ILE A 40 1.782 -5.485 6.807 1.00 64.25 H new ATOM 0 HB ILE A 40 0.731 -2.715 7.215 1.00 1.31 H new ATOM 0 HG12 ILE A 40 -0.707 -4.847 5.599 1.00 1.01 H new ATOM 0 HG13 ILE A 40 -0.566 -5.158 7.318 1.00 1.01 H new ATOM 0 HG21 ILE A 40 0.261 -2.538 4.787 1.00 64.32 H new ATOM 0 HG22 ILE A 40 2.002 -2.560 5.159 1.00 64.32 H new ATOM 0 HG23 ILE A 40 1.210 -4.019 4.517 1.00 64.32 H new ATOM 0 HD11 ILE A 40 -2.696 -4.027 6.804 1.00 34.33 H new ATOM 0 HD12 ILE A 40 -1.667 -2.984 7.815 1.00 34.33 H new ATOM 0 HD13 ILE A 40 -1.811 -2.669 6.069 1.00 34.33 H new ATOM 602 N ALA A 41 3.857 -3.116 7.779 1.00 4.14 N ATOM 603 CA ALA A 41 5.233 -2.680 7.622 1.00 30.41 C ATOM 604 C ALA A 41 6.191 -3.853 7.813 1.00 5.42 C ATOM 605 O ALA A 41 6.975 -4.164 6.916 1.00 42.01 O ATOM 606 CB ALA A 41 5.565 -1.526 8.578 1.00 44.25 C ATOM 0 H ALA A 41 3.360 -2.666 8.548 1.00 4.14 H new ATOM 0 HA ALA A 41 5.356 -2.304 6.606 1.00 30.41 H new ATOM 0 HB1 ALA A 41 6.602 -1.223 8.436 1.00 44.25 H new ATOM 0 HB2 ALA A 41 4.908 -0.681 8.371 1.00 44.25 H new ATOM 0 HB3 ALA A 41 5.421 -1.853 9.608 1.00 44.25 H new ATOM 612 N HIS A 42 6.173 -4.466 8.997 1.00 52.03 N ATOM 613 CA HIS A 42 7.160 -5.461 9.376 1.00 72.22 C ATOM 614 C HIS A 42 7.100 -6.688 8.474 1.00 63.30 C ATOM 615 O HIS A 42 8.163 -7.156 8.054 1.00 30.31 O ATOM 616 CB HIS A 42 7.019 -5.823 10.859 1.00 5.22 C ATOM 617 CG HIS A 42 7.620 -4.824 11.820 1.00 31.51 C ATOM 618 ND1 HIS A 42 7.608 -4.948 13.189 1.00 30.54 N ATOM 619 CD2 HIS A 42 8.280 -3.662 11.517 1.00 1.25 C ATOM 620 CE1 HIS A 42 8.268 -3.899 13.707 1.00 2.35 C ATOM 621 NE2 HIS A 42 8.707 -3.092 12.725 1.00 54.54 N ATOM 0 H HIS A 42 5.472 -4.283 9.715 1.00 52.03 H new ATOM 0 HA HIS A 42 8.150 -5.027 9.236 1.00 72.22 H new ATOM 0 HB2 HIS A 42 5.960 -5.936 11.091 1.00 5.22 H new ATOM 0 HB3 HIS A 42 7.487 -6.793 11.027 1.00 5.22 H new ATOM 0 HD2 HIS A 42 8.442 -3.259 10.528 1.00 1.25 H new ATOM 0 HE1 HIS A 42 8.424 -3.728 14.762 1.00 2.35 H new ATOM 0 HE2 HIS A 42 9.245 -2.233 12.837 1.00 54.54 H new ATOM 628 N ALA A 43 5.899 -7.178 8.150 1.00 64.44 N ATOM 629 CA ALA A 43 5.735 -8.362 7.317 1.00 11.43 C ATOM 630 C ALA A 43 6.419 -8.156 5.966 1.00 11.44 C ATOM 631 O ALA A 43 7.277 -8.943 5.557 1.00 33.44 O ATOM 632 CB ALA A 43 4.243 -8.667 7.155 1.00 1.41 C ATOM 0 H ALA A 43 5.020 -6.763 8.459 1.00 64.44 H new ATOM 0 HA ALA A 43 6.209 -9.219 7.796 1.00 11.43 H new ATOM 0 HB1 ALA A 43 4.118 -9.553 6.532 1.00 1.41 H new ATOM 0 HB2 ALA A 43 3.800 -8.847 8.135 1.00 1.41 H new ATOM 0 HB3 ALA A 43 3.747 -7.819 6.683 1.00 1.41 H new ATOM 638 N LEU A 44 6.071 -7.065 5.284 1.00 34.51 N ATOM 639 CA LEU A 44 6.498 -6.811 3.916 1.00 72.51 C ATOM 640 C LEU A 44 7.919 -6.249 3.810 1.00 70.33 C ATOM 641 O LEU A 44 8.373 -5.986 2.691 1.00 30.12 O ATOM 642 CB LEU A 44 5.490 -5.873 3.236 1.00 3.32 C ATOM 643 CG LEU A 44 4.049 -6.414 3.176 1.00 61.55 C ATOM 644 CD1 LEU A 44 3.150 -5.359 2.531 1.00 1.43 C ATOM 645 CD2 LEU A 44 3.973 -7.710 2.359 1.00 61.31 C ATOM 0 H LEU A 44 5.480 -6.330 5.672 1.00 34.51 H new ATOM 0 HA LEU A 44 6.524 -7.773 3.404 1.00 72.51 H new ATOM 0 HB2 LEU A 44 5.485 -4.921 3.767 1.00 3.32 H new ATOM 0 HB3 LEU A 44 5.830 -5.670 2.221 1.00 3.32 H new ATOM 0 HG LEU A 44 3.719 -6.632 4.192 1.00 61.55 H new ATOM 0 HD11 LEU A 44 2.127 -5.732 2.484 1.00 1.43 H new ATOM 0 HD12 LEU A 44 3.176 -4.446 3.126 1.00 1.43 H new ATOM 0 HD13 LEU A 44 3.505 -5.145 1.523 1.00 1.43 H new ATOM 0 HD21 LEU A 44 2.943 -8.066 2.336 1.00 61.31 H new ATOM 0 HD22 LEU A 44 4.314 -7.519 1.341 1.00 61.31 H new ATOM 0 HD23 LEU A 44 4.608 -8.467 2.818 1.00 61.31 H new ATOM 656 N LYS A 45 8.643 -6.094 4.923 1.00 72.22 N ATOM 657 CA LYS A 45 9.922 -5.394 5.017 1.00 45.24 C ATOM 658 C LYS A 45 9.803 -3.957 4.513 1.00 34.03 C ATOM 659 O LYS A 45 10.484 -3.534 3.579 1.00 52.55 O ATOM 660 CB LYS A 45 11.065 -6.176 4.346 1.00 70.41 C ATOM 661 CG LYS A 45 12.402 -5.921 5.064 1.00 4.10 C ATOM 662 CD LYS A 45 12.549 -6.674 6.400 1.00 2.35 C ATOM 663 CE LYS A 45 12.561 -8.187 6.157 1.00 25.52 C ATOM 664 NZ LYS A 45 12.833 -8.991 7.362 1.00 22.25 N ATOM 0 H LYS A 45 8.338 -6.470 5.820 1.00 72.22 H new ATOM 0 HA LYS A 45 10.190 -5.335 6.072 1.00 45.24 H new ATOM 0 HB2 LYS A 45 10.838 -7.242 4.359 1.00 70.41 H new ATOM 0 HB3 LYS A 45 11.148 -5.881 3.300 1.00 70.41 H new ATOM 0 HG2 LYS A 45 13.219 -6.211 4.403 1.00 4.10 H new ATOM 0 HG3 LYS A 45 12.506 -4.852 5.248 1.00 4.10 H new ATOM 0 HD2 LYS A 45 13.471 -6.371 6.897 1.00 2.35 H new ATOM 0 HD3 LYS A 45 11.727 -6.412 7.066 1.00 2.35 H new ATOM 0 HE2 LYS A 45 11.597 -8.485 5.745 1.00 25.52 H new ATOM 0 HE3 LYS A 45 13.314 -8.417 5.403 1.00 25.52 H new ATOM 0 HZ1 LYS A 45 12.824 -10.001 7.115 1.00 22.25 H new ATOM 0 HZ2 LYS A 45 13.766 -8.737 7.746 1.00 22.25 H new ATOM 0 HZ3 LYS A 45 12.102 -8.803 8.077 1.00 22.25 H new ATOM 674 N LEU A 46 8.906 -3.200 5.129 1.00 5.14 N ATOM 675 CA LEU A 46 8.684 -1.799 4.874 1.00 51.42 C ATOM 676 C LEU A 46 8.832 -1.050 6.188 1.00 2.54 C ATOM 677 O LEU A 46 8.812 -1.621 7.285 1.00 13.51 O ATOM 678 CB LEU A 46 7.287 -1.623 4.257 1.00 2.32 C ATOM 679 CG LEU A 46 7.223 -2.112 2.797 1.00 21.34 C ATOM 680 CD1 LEU A 46 5.790 -2.394 2.312 1.00 34.02 C ATOM 681 CD2 LEU A 46 7.900 -1.143 1.823 1.00 23.23 C ATOM 0 H LEU A 46 8.289 -3.571 5.852 1.00 5.14 H new ATOM 0 HA LEU A 46 9.410 -1.396 4.167 1.00 51.42 H new ATOM 0 HB2 LEU A 46 6.558 -2.172 4.853 1.00 2.32 H new ATOM 0 HB3 LEU A 46 7.005 -0.571 4.297 1.00 2.32 H new ATOM 0 HG LEU A 46 7.773 -3.053 2.801 1.00 21.34 H new ATOM 0 HD11 LEU A 46 5.817 -2.735 1.277 1.00 34.02 H new ATOM 0 HD12 LEU A 46 5.340 -3.166 2.936 1.00 34.02 H new ATOM 0 HD13 LEU A 46 5.197 -1.482 2.379 1.00 34.02 H new ATOM 0 HD21 LEU A 46 7.826 -1.536 0.809 1.00 23.23 H new ATOM 0 HD22 LEU A 46 7.406 -0.172 1.873 1.00 23.23 H new ATOM 0 HD23 LEU A 46 8.950 -1.030 2.093 1.00 23.23 H new ATOM 692 N SER A 47 8.990 0.255 6.054 1.00 52.54 N ATOM 693 CA SER A 47 9.043 1.175 7.183 1.00 42.45 C ATOM 694 C SER A 47 7.643 1.723 7.424 1.00 61.43 C ATOM 695 O SER A 47 6.898 1.882 6.457 1.00 72.44 O ATOM 696 CB SER A 47 9.996 2.320 6.848 1.00 63.04 C ATOM 697 OG SER A 47 11.300 1.825 6.617 1.00 72.15 O ATOM 0 H SER A 47 9.087 0.714 5.148 1.00 52.54 H new ATOM 0 HA SER A 47 9.398 0.663 8.077 1.00 42.45 H new ATOM 0 HB2 SER A 47 9.640 2.851 5.965 1.00 63.04 H new ATOM 0 HB3 SER A 47 10.013 3.039 7.667 1.00 63.04 H new ATOM 0 HG SER A 47 11.899 2.570 6.402 1.00 72.15 H new ATOM 702 N GLU A 48 7.334 2.146 8.652 1.00 61.12 N ATOM 703 CA GLU A 48 6.104 2.875 8.972 1.00 41.32 C ATOM 704 C GLU A 48 5.879 4.048 8.017 1.00 64.43 C ATOM 705 O GLU A 48 4.749 4.367 7.675 1.00 22.03 O ATOM 706 CB GLU A 48 6.183 3.473 10.381 1.00 3.25 C ATOM 707 CG GLU A 48 6.097 2.473 11.540 1.00 25.31 C ATOM 708 CD GLU A 48 6.097 3.199 12.895 1.00 73.13 C ATOM 709 OE1 GLU A 48 6.599 4.346 12.985 1.00 13.21 O ATOM 710 OE2 GLU A 48 5.529 2.652 13.870 1.00 5.13 O ATOM 0 H GLU A 48 7.936 1.991 9.460 1.00 61.12 H new ATOM 0 HA GLU A 48 5.291 2.154 8.888 1.00 41.32 H new ATOM 0 HB2 GLU A 48 7.121 4.022 10.469 1.00 3.25 H new ATOM 0 HB3 GLU A 48 5.377 4.198 10.492 1.00 3.25 H new ATOM 0 HG2 GLU A 48 5.190 1.876 11.443 1.00 25.31 H new ATOM 0 HG3 GLU A 48 6.940 1.783 11.493 1.00 25.31 H new ATOM 715 N VAL A 49 6.964 4.681 7.577 1.00 42.45 N ATOM 716 CA VAL A 49 6.986 5.801 6.659 1.00 51.25 C ATOM 717 C VAL A 49 6.490 5.340 5.293 1.00 44.32 C ATOM 718 O VAL A 49 5.594 5.976 4.749 1.00 61.15 O ATOM 719 CB VAL A 49 8.407 6.407 6.617 1.00 65.24 C ATOM 720 CG1 VAL A 49 8.576 7.420 5.473 1.00 30.12 C ATOM 721 CG2 VAL A 49 8.668 7.138 7.936 1.00 73.11 C ATOM 0 H VAL A 49 7.901 4.405 7.872 1.00 42.45 H new ATOM 0 HA VAL A 49 6.316 6.592 6.994 1.00 51.25 H new ATOM 0 HB VAL A 49 9.109 5.589 6.458 1.00 65.24 H new ATOM 0 HG11 VAL A 49 9.591 7.817 5.486 1.00 30.12 H new ATOM 0 HG12 VAL A 49 8.392 6.926 4.519 1.00 30.12 H new ATOM 0 HG13 VAL A 49 7.865 8.236 5.602 1.00 30.12 H new ATOM 0 HG21 VAL A 49 9.668 7.571 7.920 1.00 73.11 H new ATOM 0 HG22 VAL A 49 7.931 7.931 8.064 1.00 73.11 H new ATOM 0 HG23 VAL A 49 8.591 6.433 8.764 1.00 73.11 H new ATOM 731 N GLN A 50 7.021 4.241 4.746 1.00 54.32 N ATOM 732 CA GLN A 50 6.551 3.739 3.471 1.00 45.53 C ATOM 733 C GLN A 50 5.065 3.397 3.557 1.00 45.53 C ATOM 734 O GLN A 50 4.332 3.733 2.625 1.00 41.55 O ATOM 735 CB GLN A 50 7.374 2.522 3.037 1.00 2.50 C ATOM 736 CG GLN A 50 8.859 2.840 2.792 1.00 25.03 C ATOM 737 CD GLN A 50 9.472 1.946 1.714 1.00 10.20 C ATOM 738 OE1 GLN A 50 10.350 1.132 1.995 1.00 72.35 O ATOM 739 NE2 GLN A 50 9.018 2.058 0.476 1.00 1.20 N ATOM 0 H GLN A 50 7.770 3.693 5.170 1.00 54.32 H new ATOM 0 HA GLN A 50 6.680 4.515 2.716 1.00 45.53 H new ATOM 0 HB2 GLN A 50 7.298 1.750 3.803 1.00 2.50 H new ATOM 0 HB3 GLN A 50 6.944 2.109 2.124 1.00 2.50 H new ATOM 0 HG2 GLN A 50 8.961 3.884 2.497 1.00 25.03 H new ATOM 0 HG3 GLN A 50 9.413 2.716 3.722 1.00 25.03 H new ATOM 0 HE21 GLN A 50 8.289 2.738 0.260 1.00 1.20 H new ATOM 0 HE22 GLN A 50 9.397 1.464 -0.262 1.00 1.20 H new ATOM 746 N VAL A 51 4.621 2.779 4.664 1.00 72.45 N ATOM 747 CA VAL A 51 3.223 2.362 4.757 1.00 10.20 C ATOM 748 C VAL A 51 2.367 3.625 4.889 1.00 64.23 C ATOM 749 O VAL A 51 1.349 3.768 4.220 1.00 71.01 O ATOM 750 CB VAL A 51 2.996 1.340 5.897 1.00 34.43 C ATOM 751 CG1 VAL A 51 1.602 0.702 5.798 1.00 1.41 C ATOM 752 CG2 VAL A 51 3.958 0.146 5.834 1.00 14.31 C ATOM 0 H VAL A 51 5.193 2.565 5.481 1.00 72.45 H new ATOM 0 HA VAL A 51 2.925 1.828 3.855 1.00 10.20 H new ATOM 0 HB VAL A 51 3.141 1.918 6.810 1.00 34.43 H new ATOM 0 HG11 VAL A 51 1.470 -0.012 6.611 1.00 1.41 H new ATOM 0 HG12 VAL A 51 0.841 1.479 5.870 1.00 1.41 H new ATOM 0 HG13 VAL A 51 1.505 0.186 4.843 1.00 1.41 H new ATOM 0 HG21 VAL A 51 3.748 -0.534 6.659 1.00 14.31 H new ATOM 0 HG22 VAL A 51 3.825 -0.379 4.888 1.00 14.31 H new ATOM 0 HG23 VAL A 51 4.985 0.502 5.909 1.00 14.31 H new ATOM 762 N LYS A 52 2.778 4.596 5.703 1.00 14.13 N ATOM 763 CA LYS A 52 2.102 5.876 5.837 1.00 14.20 C ATOM 764 C LYS A 52 1.968 6.559 4.488 1.00 23.04 C ATOM 765 O LYS A 52 0.849 6.859 4.085 1.00 23.41 O ATOM 766 CB LYS A 52 2.862 6.706 6.877 1.00 54.43 C ATOM 767 CG LYS A 52 2.498 8.196 6.925 1.00 65.31 C ATOM 768 CD LYS A 52 3.112 8.798 8.192 1.00 23.31 C ATOM 769 CE LYS A 52 3.398 10.291 8.023 1.00 50.41 C ATOM 770 NZ LYS A 52 3.940 10.861 9.277 1.00 43.15 N ATOM 0 H LYS A 52 3.604 4.510 6.295 1.00 14.13 H new ATOM 0 HA LYS A 52 1.079 5.746 6.191 1.00 14.20 H new ATOM 0 HB2 LYS A 52 2.684 6.274 7.862 1.00 54.43 H new ATOM 0 HB3 LYS A 52 3.930 6.617 6.678 1.00 54.43 H new ATOM 0 HG2 LYS A 52 2.875 8.708 6.040 1.00 65.31 H new ATOM 0 HG3 LYS A 52 1.415 8.323 6.930 1.00 65.31 H new ATOM 0 HD2 LYS A 52 2.433 8.650 9.032 1.00 23.31 H new ATOM 0 HD3 LYS A 52 4.037 8.274 8.433 1.00 23.31 H new ATOM 0 HE2 LYS A 52 4.110 10.441 7.211 1.00 50.41 H new ATOM 0 HE3 LYS A 52 2.483 10.813 7.745 1.00 50.41 H new ATOM 0 HZ1 LYS A 52 4.128 11.875 9.144 1.00 43.15 H new ATOM 0 HZ2 LYS A 52 3.248 10.735 10.043 1.00 43.15 H new ATOM 0 HZ3 LYS A 52 4.825 10.374 9.526 1.00 43.15 H new ATOM 780 N ILE A 53 3.085 6.825 3.817 1.00 33.20 N ATOM 781 CA ILE A 53 3.151 7.592 2.585 1.00 44.31 C ATOM 782 C ILE A 53 2.327 6.905 1.494 1.00 63.13 C ATOM 783 O ILE A 53 1.508 7.570 0.860 1.00 65.12 O ATOM 784 CB ILE A 53 4.634 7.823 2.205 1.00 63.42 C ATOM 785 CG1 ILE A 53 5.296 8.782 3.232 1.00 61.15 C ATOM 786 CG2 ILE A 53 4.733 8.375 0.774 1.00 72.12 C ATOM 787 CD1 ILE A 53 6.759 9.138 2.932 1.00 54.51 C ATOM 0 H ILE A 53 3.999 6.499 4.130 1.00 33.20 H new ATOM 0 HA ILE A 53 2.706 8.578 2.717 1.00 44.31 H new ATOM 0 HB ILE A 53 5.170 6.874 2.233 1.00 63.42 H new ATOM 0 HG12 ILE A 53 4.714 9.703 3.275 1.00 61.15 H new ATOM 0 HG13 ILE A 53 5.243 8.325 4.220 1.00 61.15 H new ATOM 0 HG21 ILE A 53 5.780 8.534 0.517 1.00 72.12 H new ATOM 0 HG22 ILE A 53 4.293 7.662 0.078 1.00 72.12 H new ATOM 0 HG23 ILE A 53 4.196 9.322 0.711 1.00 72.12 H new ATOM 0 HD11 ILE A 53 7.135 9.811 3.702 1.00 54.51 H new ATOM 0 HD12 ILE A 53 7.360 8.229 2.920 1.00 54.51 H new ATOM 0 HD13 ILE A 53 6.822 9.627 1.960 1.00 54.51 H new ATOM 798 N TRP A 54 2.506 5.604 1.259 1.00 25.41 N ATOM 799 CA TRP A 54 1.779 4.914 0.193 1.00 61.45 C ATOM 800 C TRP A 54 0.276 5.008 0.448 1.00 42.25 C ATOM 801 O TRP A 54 -0.491 5.431 -0.422 1.00 24.10 O ATOM 802 CB TRP A 54 2.234 3.457 0.100 1.00 24.34 C ATOM 803 CG TRP A 54 1.752 2.769 -1.132 1.00 31.02 C ATOM 804 CD1 TRP A 54 2.454 2.600 -2.273 1.00 50.45 C ATOM 805 CD2 TRP A 54 0.473 2.111 -1.356 1.00 52.24 C ATOM 806 NE1 TRP A 54 1.695 1.894 -3.185 1.00 5.10 N ATOM 807 CE2 TRP A 54 0.454 1.568 -2.674 1.00 42.23 C ATOM 808 CE3 TRP A 54 -0.649 1.865 -0.545 1.00 1.23 C ATOM 809 CZ2 TRP A 54 -0.652 0.859 -3.173 1.00 64.45 C ATOM 810 CZ3 TRP A 54 -1.742 1.122 -1.011 1.00 23.42 C ATOM 811 CH2 TRP A 54 -1.750 0.634 -2.329 1.00 24.43 C ATOM 0 H TRP A 54 3.144 5.010 1.789 1.00 25.41 H new ATOM 0 HA TRP A 54 1.996 5.394 -0.761 1.00 61.45 H new ATOM 0 HB2 TRP A 54 3.323 3.421 0.126 1.00 24.34 H new ATOM 0 HB3 TRP A 54 1.876 2.915 0.975 1.00 24.34 H new ATOM 0 HD1 TRP A 54 3.457 2.962 -2.446 1.00 50.45 H new ATOM 0 HE1 TRP A 54 2.012 1.644 -4.122 1.00 5.10 H new ATOM 0 HE3 TRP A 54 -0.669 2.258 0.461 1.00 1.23 H new ATOM 0 HZ2 TRP A 54 -0.657 0.493 -4.189 1.00 64.45 H new ATOM 0 HZ3 TRP A 54 -2.579 0.924 -0.357 1.00 23.42 H new ATOM 0 HH2 TRP A 54 -2.605 0.084 -2.694 1.00 24.43 H new ATOM 821 N PHE A 55 -0.145 4.661 1.670 1.00 41.53 N ATOM 822 CA PHE A 55 -1.548 4.708 2.037 1.00 13.23 C ATOM 823 C PHE A 55 -2.048 6.149 1.956 1.00 50.41 C ATOM 824 O PHE A 55 -3.190 6.370 1.571 1.00 24.33 O ATOM 825 CB PHE A 55 -1.771 4.157 3.449 1.00 63.15 C ATOM 826 CG PHE A 55 -1.727 2.646 3.604 1.00 42.43 C ATOM 827 CD1 PHE A 55 -0.620 1.880 3.181 1.00 42.32 C ATOM 828 CD2 PHE A 55 -2.808 1.993 4.222 1.00 11.34 C ATOM 829 CE1 PHE A 55 -0.595 0.492 3.380 1.00 41.14 C ATOM 830 CE2 PHE A 55 -2.741 0.620 4.485 1.00 23.23 C ATOM 831 CZ PHE A 55 -1.642 -0.137 4.060 1.00 30.20 C ATOM 0 H PHE A 55 0.474 4.345 2.416 1.00 41.53 H new ATOM 0 HA PHE A 55 -2.107 4.084 1.340 1.00 13.23 H new ATOM 0 HB2 PHE A 55 -1.017 4.589 4.106 1.00 63.15 H new ATOM 0 HB3 PHE A 55 -2.741 4.508 3.802 1.00 63.15 H new ATOM 0 HD1 PHE A 55 0.215 2.367 2.700 1.00 42.32 H new ATOM 0 HD2 PHE A 55 -3.691 2.552 4.494 1.00 11.34 H new ATOM 0 HE1 PHE A 55 0.234 -0.092 3.008 1.00 41.14 H new ATOM 0 HE2 PHE A 55 -3.546 0.139 5.022 1.00 23.23 H new ATOM 0 HZ PHE A 55 -1.604 -1.198 4.256 1.00 30.20 H new ATOM 840 N GLN A 56 -1.251 7.143 2.363 1.00 45.11 N ATOM 841 CA GLN A 56 -1.593 8.557 2.268 1.00 43.51 C ATOM 842 C GLN A 56 -1.931 8.891 0.819 1.00 32.41 C ATOM 843 O GLN A 56 -2.974 9.484 0.576 1.00 45.45 O ATOM 844 CB GLN A 56 -0.458 9.462 2.804 1.00 32.12 C ATOM 845 CG GLN A 56 -0.480 9.775 4.316 1.00 24.04 C ATOM 846 CD GLN A 56 -0.467 11.267 4.659 1.00 11.14 C ATOM 847 OE1 GLN A 56 -1.220 11.717 5.524 1.00 74.35 O ATOM 848 NE2 GLN A 56 0.407 12.063 4.063 1.00 64.21 N ATOM 0 H GLN A 56 -0.333 6.978 2.775 1.00 45.11 H new ATOM 0 HA GLN A 56 -2.463 8.750 2.896 1.00 43.51 H new ATOM 0 HB2 GLN A 56 0.495 8.989 2.568 1.00 32.12 H new ATOM 0 HB3 GLN A 56 -0.489 10.406 2.260 1.00 32.12 H new ATOM 0 HG2 GLN A 56 -1.370 9.323 4.754 1.00 24.04 H new ATOM 0 HG3 GLN A 56 0.382 9.301 4.784 1.00 24.04 H new ATOM 0 HE21 GLN A 56 1.030 11.690 3.347 1.00 64.21 H new ATOM 0 HE22 GLN A 56 0.457 13.049 4.320 1.00 64.21 H new ATOM 855 N ASN A 57 -1.098 8.494 -0.141 1.00 22.43 N ATOM 856 CA ASN A 57 -1.241 8.832 -1.541 1.00 64.42 C ATOM 857 C ASN A 57 -2.507 8.192 -2.119 1.00 70.05 C ATOM 858 O ASN A 57 -3.325 8.869 -2.742 1.00 43.54 O ATOM 859 CB ASN A 57 0.029 8.378 -2.271 1.00 3.42 C ATOM 860 CG ASN A 57 1.232 9.293 -2.044 1.00 13.33 C ATOM 861 OD1 ASN A 57 1.107 10.508 -1.910 1.00 50.14 O ATOM 862 ND2 ASN A 57 2.427 8.727 -2.019 1.00 62.11 N ATOM 0 H ASN A 57 -0.283 7.911 0.048 1.00 22.43 H new ATOM 0 HA ASN A 57 -1.355 9.908 -1.670 1.00 64.42 H new ATOM 0 HB2 ASN A 57 0.284 7.370 -1.944 1.00 3.42 H new ATOM 0 HB3 ASN A 57 -0.177 8.323 -3.340 1.00 3.42 H new ATOM 0 HD21 ASN A 57 3.260 9.300 -1.887 1.00 62.11 H new ATOM 0 HD22 ASN A 57 2.515 7.717 -2.132 1.00 62.11 H new ATOM 868 N ARG A 58 -2.717 6.899 -1.871 1.00 21.13 N ATOM 869 CA ARG A 58 -3.940 6.176 -2.240 1.00 31.23 C ATOM 870 C ARG A 58 -5.183 6.829 -1.634 1.00 32.01 C ATOM 871 O ARG A 58 -6.126 7.189 -2.345 1.00 43.15 O ATOM 872 CB ARG A 58 -3.778 4.710 -1.794 1.00 13.32 C ATOM 873 CG ARG A 58 -3.276 3.816 -2.941 1.00 41.34 C ATOM 874 CD ARG A 58 -4.418 3.043 -3.623 1.00 62.44 C ATOM 875 NE ARG A 58 -3.917 2.181 -4.708 1.00 1.13 N ATOM 876 CZ ARG A 58 -4.437 1.030 -5.152 1.00 13.12 C ATOM 877 NH1 ARG A 58 -5.558 0.539 -4.627 1.00 12.40 N ATOM 878 NH2 ARG A 58 -3.829 0.380 -6.134 1.00 31.14 N ATOM 0 H ARG A 58 -2.030 6.311 -1.399 1.00 21.13 H new ATOM 0 HA ARG A 58 -4.085 6.213 -3.320 1.00 31.23 H new ATOM 0 HB2 ARG A 58 -3.078 4.659 -0.960 1.00 13.32 H new ATOM 0 HB3 ARG A 58 -4.734 4.333 -1.431 1.00 13.32 H new ATOM 0 HG2 ARG A 58 -2.765 4.432 -3.681 1.00 41.34 H new ATOM 0 HG3 ARG A 58 -2.543 3.109 -2.553 1.00 41.34 H new ATOM 0 HD2 ARG A 58 -4.938 2.433 -2.884 1.00 62.44 H new ATOM 0 HD3 ARG A 58 -5.146 3.748 -4.024 1.00 62.44 H new ATOM 0 HE ARG A 58 -3.070 2.500 -5.178 1.00 1.13 H new ATOM 0 HH11 ARG A 58 -6.032 1.041 -3.876 1.00 12.40 H new ATOM 0 HH12 ARG A 58 -5.942 -0.339 -4.976 1.00 12.40 H new ATOM 0 HH21 ARG A 58 -2.974 0.758 -6.543 1.00 31.14 H new ATOM 0 HH22 ARG A 58 -4.216 -0.498 -6.481 1.00 31.14 H new ATOM 889 N ARG A 59 -5.202 7.008 -0.310 1.00 3.50 N ATOM 890 CA ARG A 59 -6.333 7.626 0.383 1.00 70.14 C ATOM 891 C ARG A 59 -6.565 9.047 -0.114 1.00 50.15 C ATOM 892 O ARG A 59 -7.710 9.486 -0.100 1.00 5.40 O ATOM 893 CB ARG A 59 -6.119 7.632 1.903 1.00 61.45 C ATOM 894 CG ARG A 59 -6.222 6.225 2.515 1.00 65.14 C ATOM 895 CD ARG A 59 -5.784 6.208 3.982 1.00 24.33 C ATOM 896 NE ARG A 59 -4.374 6.564 4.137 1.00 33.03 N ATOM 897 CZ ARG A 59 -3.761 6.858 5.282 1.00 53.43 C ATOM 898 NH1 ARG A 59 -4.458 6.908 6.413 1.00 23.22 N ATOM 899 NH2 ARG A 59 -2.455 7.099 5.287 1.00 71.03 N ATOM 0 H ARG A 59 -4.439 6.730 0.307 1.00 3.50 H new ATOM 0 HA ARG A 59 -7.217 7.028 0.162 1.00 70.14 H new ATOM 0 HB2 ARG A 59 -5.139 8.052 2.127 1.00 61.45 H new ATOM 0 HB3 ARG A 59 -6.859 8.283 2.369 1.00 61.45 H new ATOM 0 HG2 ARG A 59 -7.250 5.870 2.439 1.00 65.14 H new ATOM 0 HG3 ARG A 59 -5.603 5.534 1.943 1.00 65.14 H new ATOM 0 HD2 ARG A 59 -6.399 6.905 4.552 1.00 24.33 H new ATOM 0 HD3 ARG A 59 -5.956 5.216 4.400 1.00 24.33 H new ATOM 0 HE ARG A 59 -3.807 6.589 3.289 1.00 33.03 H new ATOM 0 HH11 ARG A 59 -5.461 6.721 6.403 1.00 23.22 H new ATOM 0 HH12 ARG A 59 -3.990 7.133 7.291 1.00 23.22 H new ATOM 0 HH21 ARG A 59 -1.926 7.059 4.416 1.00 71.03 H new ATOM 0 HH22 ARG A 59 -1.981 7.325 6.162 1.00 71.03 H new ATOM 910 N ALA A 60 -5.529 9.767 -0.548 1.00 72.44 N ATOM 911 CA ALA A 60 -5.653 11.104 -1.101 1.00 51.31 C ATOM 912 C ALA A 60 -6.519 11.074 -2.358 1.00 14.42 C ATOM 913 O ALA A 60 -7.552 11.743 -2.398 1.00 41.15 O ATOM 914 CB ALA A 60 -4.269 11.699 -1.369 1.00 73.15 C ATOM 0 H ALA A 60 -4.568 9.426 -0.522 1.00 72.44 H new ATOM 0 HA ALA A 60 -6.149 11.751 -0.377 1.00 51.31 H new ATOM 0 HB1 ALA A 60 -4.378 12.701 -1.783 1.00 73.15 H new ATOM 0 HB2 ALA A 60 -3.708 11.751 -0.436 1.00 73.15 H new ATOM 0 HB3 ALA A 60 -3.733 11.069 -2.079 1.00 73.15 H new ATOM 920 N LYS A 61 -6.163 10.250 -3.351 1.00 42.14 N ATOM 921 CA LYS A 61 -6.968 10.128 -4.566 1.00 73.12 C ATOM 922 C LYS A 61 -8.399 9.723 -4.207 1.00 3.12 C ATOM 923 O LYS A 61 -9.345 10.338 -4.685 1.00 13.53 O ATOM 924 CB LYS A 61 -6.296 9.162 -5.558 1.00 14.40 C ATOM 925 CG LYS A 61 -7.050 9.136 -6.898 1.00 62.21 C ATOM 926 CD LYS A 61 -6.312 8.325 -7.968 1.00 44.41 C ATOM 927 CE LYS A 61 -7.102 8.327 -9.284 1.00 10.43 C ATOM 928 NZ LYS A 61 -6.382 7.611 -10.354 1.00 54.35 N ATOM 0 H LYS A 61 -5.329 9.663 -3.335 1.00 42.14 H new ATOM 0 HA LYS A 61 -7.030 11.093 -5.068 1.00 73.12 H new ATOM 0 HB2 LYS A 61 -5.263 9.466 -5.724 1.00 14.40 H new ATOM 0 HB3 LYS A 61 -6.269 8.159 -5.132 1.00 14.40 H new ATOM 0 HG2 LYS A 61 -8.043 8.712 -6.745 1.00 62.21 H new ATOM 0 HG3 LYS A 61 -7.191 10.157 -7.253 1.00 62.21 H new ATOM 0 HD2 LYS A 61 -5.320 8.746 -8.132 1.00 44.41 H new ATOM 0 HD3 LYS A 61 -6.171 7.301 -7.623 1.00 44.41 H new ATOM 0 HE2 LYS A 61 -8.075 7.861 -9.125 1.00 10.43 H new ATOM 0 HE3 LYS A 61 -7.288 9.355 -9.595 1.00 10.43 H new ATOM 0 HZ1 LYS A 61 -6.946 7.633 -11.227 1.00 54.35 H new ATOM 0 HZ2 LYS A 61 -5.464 8.071 -10.523 1.00 54.35 H new ATOM 0 HZ3 LYS A 61 -6.227 6.623 -10.067 1.00 54.35 H new ATOM 938 N TRP A 62 -8.581 8.758 -3.299 1.00 32.03 N ATOM 939 CA TRP A 62 -9.911 8.369 -2.825 1.00 72.44 C ATOM 940 C TRP A 62 -10.652 9.571 -2.227 1.00 24.42 C ATOM 941 O TRP A 62 -11.816 9.777 -2.548 1.00 31.22 O ATOM 942 CB TRP A 62 -9.786 7.216 -1.826 1.00 30.14 C ATOM 943 CG TRP A 62 -11.040 6.681 -1.199 1.00 24.43 C ATOM 944 CD1 TRP A 62 -12.033 6.023 -1.840 1.00 14.30 C ATOM 945 CD2 TRP A 62 -11.403 6.651 0.213 1.00 74.25 C ATOM 946 NE1 TRP A 62 -12.960 5.558 -0.931 1.00 4.11 N ATOM 947 CE2 TRP A 62 -12.619 5.918 0.351 1.00 41.52 C ATOM 948 CE3 TRP A 62 -10.811 7.141 1.395 1.00 30.03 C ATOM 949 CZ2 TRP A 62 -13.203 5.665 1.600 1.00 74.03 C ATOM 950 CZ3 TRP A 62 -11.397 6.904 2.651 1.00 23.03 C ATOM 951 CH2 TRP A 62 -12.583 6.159 2.756 1.00 44.11 C ATOM 0 H TRP A 62 -7.818 8.230 -2.876 1.00 32.03 H new ATOM 0 HA TRP A 62 -10.506 8.021 -3.669 1.00 72.44 H new ATOM 0 HB2 TRP A 62 -9.288 6.389 -2.333 1.00 30.14 H new ATOM 0 HB3 TRP A 62 -9.125 7.542 -1.023 1.00 30.14 H new ATOM 0 HD1 TRP A 62 -12.091 5.882 -2.909 1.00 14.30 H new ATOM 0 HE1 TRP A 62 -13.789 5.018 -1.178 1.00 4.11 H new ATOM 0 HE3 TRP A 62 -9.893 7.707 1.335 1.00 30.03 H new ATOM 0 HZ2 TRP A 62 -14.119 5.097 1.671 1.00 74.03 H new ATOM 0 HZ3 TRP A 62 -10.931 7.298 3.542 1.00 23.03 H new ATOM 0 HH2 TRP A 62 -13.017 5.967 3.726 1.00 44.11 H new ATOM 961 N LYS A 63 -10.009 10.395 -1.395 1.00 63.33 N ATOM 962 CA LYS A 63 -10.596 11.608 -0.828 1.00 52.31 C ATOM 963 C LYS A 63 -11.006 12.618 -1.900 1.00 61.13 C ATOM 964 O LYS A 63 -11.998 13.311 -1.692 1.00 70.45 O ATOM 965 CB LYS A 63 -9.639 12.223 0.214 1.00 64.14 C ATOM 966 CG LYS A 63 -9.690 11.499 1.572 1.00 42.21 C ATOM 967 CD LYS A 63 -10.827 12.050 2.444 1.00 30.21 C ATOM 968 CE LYS A 63 -11.318 11.078 3.524 1.00 12.50 C ATOM 969 NZ LYS A 63 -10.469 11.061 4.735 1.00 13.53 N ATOM 0 H LYS A 63 -9.048 10.233 -1.092 1.00 63.33 H new ATOM 0 HA LYS A 63 -11.519 11.327 -0.321 1.00 52.31 H new ATOM 0 HB2 LYS A 63 -8.620 12.191 -0.172 1.00 64.14 H new ATOM 0 HB3 LYS A 63 -9.892 13.273 0.358 1.00 64.14 H new ATOM 0 HG2 LYS A 63 -9.833 10.430 1.414 1.00 42.21 H new ATOM 0 HG3 LYS A 63 -8.738 11.620 2.089 1.00 42.21 H new ATOM 0 HD2 LYS A 63 -10.489 12.969 2.924 1.00 30.21 H new ATOM 0 HD3 LYS A 63 -11.666 12.316 1.802 1.00 30.21 H new ATOM 0 HE2 LYS A 63 -12.336 11.347 3.808 1.00 12.50 H new ATOM 0 HE3 LYS A 63 -11.359 10.073 3.105 1.00 12.50 H new ATOM 0 HZ1 LYS A 63 -10.858 10.384 5.422 1.00 13.53 H new ATOM 0 HZ2 LYS A 63 -9.502 10.776 4.477 1.00 13.53 H new ATOM 0 HZ3 LYS A 63 -10.449 12.011 5.158 1.00 13.53 H new