USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 380 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 42 THR OG1 : rot 180:sc= -0.0365 USER MOD Set 1.2: A 45 GLN : amide:sc= -1.27 K(o=-1.3,f=-0.16) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.082) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 158:sc= -0.84 (180deg=-1.46) USER MOD Single : A 35 SER OG : rot -140:sc= -0.667 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= -2.33 K(o=-2.3,f=-6.6!) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 136 N TRP A 12 -4.335 -0.120 -3.629 1.00 0.00 N ATOM 137 CA TRP A 12 -3.664 -1.033 -2.710 1.00 0.00 C ATOM 138 C TRP A 12 -3.516 -0.404 -1.329 1.00 0.00 C ATOM 139 O TRP A 12 -3.506 0.820 -1.190 1.00 0.00 O ATOM 140 CB TRP A 12 -2.289 -1.420 -3.257 1.00 0.00 C ATOM 141 CG TRP A 12 -2.355 -2.390 -4.398 1.00 0.00 C ATOM 142 CD1 TRP A 12 -3.206 -2.344 -5.465 1.00 0.00 C ATOM 143 CD2 TRP A 12 -1.538 -3.551 -4.584 1.00 0.00 C ATOM 144 NE1 TRP A 12 -2.968 -3.406 -6.303 1.00 0.00 N ATOM 145 CE2 TRP A 12 -1.949 -4.161 -5.786 1.00 0.00 C ATOM 146 CE3 TRP A 12 -0.498 -4.133 -3.855 1.00 0.00 C ATOM 147 CZ2 TRP A 12 -1.356 -5.324 -6.270 1.00 0.00 C ATOM 148 CZ3 TRP A 12 0.089 -5.287 -4.336 1.00 0.00 C ATOM 149 CH2 TRP A 12 -0.341 -5.873 -5.535 1.00 0.00 C ATOM 0 HA TRP A 12 -4.276 -1.930 -2.617 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -1.770 -0.519 -3.585 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -1.696 -1.856 -2.453 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -3.956 -1.584 -5.626 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.469 -3.601 -7.170 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -0.159 -3.688 -2.931 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -1.686 -5.777 -7.193 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 0.893 -5.746 -3.779 1.00 0.00 H new ATOM 0 HH2 TRP A 12 0.138 -6.775 -5.885 1.00 0.00 H new ATOM 160 N THR A 13 -3.402 -1.248 -0.308 1.00 0.00 N ATOM 161 CA THR A 13 -3.256 -0.774 1.062 1.00 0.00 C ATOM 162 C THR A 13 -1.815 -0.911 1.541 1.00 0.00 C ATOM 163 O THR A 13 -1.114 -1.852 1.168 1.00 0.00 O ATOM 164 CB THR A 13 -4.179 -1.545 2.024 1.00 0.00 C ATOM 165 OG1 THR A 13 -3.994 -2.955 1.858 1.00 0.00 O ATOM 166 CG2 THR A 13 -5.637 -1.187 1.777 1.00 0.00 C ATOM 0 H THR A 13 -3.408 -2.263 -0.405 1.00 0.00 H new ATOM 0 HA THR A 13 -3.538 0.279 1.064 1.00 0.00 H new ATOM 0 HB THR A 13 -3.919 -1.264 3.045 1.00 0.00 H new ATOM 0 HG1 THR A 13 -4.584 -3.437 2.475 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.270 -1.743 2.468 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.781 -0.118 1.934 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.906 -1.443 0.752 1.00 0.00 H new ATOM 174 N ILE A 14 -1.379 0.033 2.368 1.00 0.00 N ATOM 175 CA ILE A 14 -0.021 0.016 2.899 1.00 0.00 C ATOM 176 C ILE A 14 0.349 -1.370 3.418 1.00 0.00 C ATOM 177 O ILE A 14 1.446 -1.865 3.163 1.00 0.00 O ATOM 178 CB ILE A 14 0.152 1.040 4.036 1.00 0.00 C ATOM 179 CG1 ILE A 14 -0.234 2.440 3.553 1.00 0.00 C ATOM 180 CG2 ILE A 14 1.584 1.026 4.548 1.00 0.00 C ATOM 181 CD1 ILE A 14 -1.696 2.769 3.758 1.00 0.00 C ATOM 0 H ILE A 14 -1.946 0.819 2.685 1.00 0.00 H new ATOM 0 HA ILE A 14 0.643 0.283 2.077 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.509 0.764 4.858 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.373 3.177 4.079 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.005 2.528 2.493 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.690 1.755 5.351 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.826 0.032 4.925 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.264 1.281 3.735 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.897 3.776 3.393 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.310 2.055 3.209 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.936 2.714 4.820 1.00 0.00 H new ATOM 193 N GLU A 15 -0.576 -1.990 4.144 1.00 0.00 N ATOM 194 CA GLU A 15 -0.346 -3.319 4.698 1.00 0.00 C ATOM 195 C GLU A 15 0.094 -4.293 3.609 1.00 0.00 C ATOM 196 O GLU A 15 0.967 -5.132 3.829 1.00 0.00 O ATOM 197 CB GLU A 15 -1.614 -3.838 5.379 1.00 0.00 C ATOM 198 CG GLU A 15 -1.468 -5.237 5.954 1.00 0.00 C ATOM 199 CD GLU A 15 -0.366 -5.329 6.991 1.00 0.00 C ATOM 200 OE1 GLU A 15 -0.585 -4.868 8.131 1.00 0.00 O ATOM 201 OE2 GLU A 15 0.716 -5.861 6.663 1.00 0.00 O ATOM 0 H GLU A 15 -1.490 -1.594 4.362 1.00 0.00 H new ATOM 0 HA GLU A 15 0.451 -3.244 5.438 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.893 -3.153 6.180 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.431 -3.834 4.658 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.413 -5.541 6.405 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.261 -5.938 5.146 1.00 0.00 H new ATOM 208 N GLU A 16 -0.517 -4.175 2.434 1.00 0.00 N ATOM 209 CA GLU A 16 -0.189 -5.046 1.312 1.00 0.00 C ATOM 210 C GLU A 16 1.111 -4.607 0.644 1.00 0.00 C ATOM 211 O GLU A 16 2.047 -5.394 0.504 1.00 0.00 O ATOM 212 CB GLU A 16 -1.326 -5.046 0.288 1.00 0.00 C ATOM 213 CG GLU A 16 -2.510 -5.909 0.693 1.00 0.00 C ATOM 214 CD GLU A 16 -3.514 -6.085 -0.429 1.00 0.00 C ATOM 215 OE1 GLU A 16 -3.148 -6.674 -1.468 1.00 0.00 O ATOM 216 OE2 GLU A 16 -4.668 -5.634 -0.269 1.00 0.00 O ATOM 0 H GLU A 16 -1.241 -3.485 2.235 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.056 -6.057 1.697 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.668 -4.022 0.137 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.941 -5.398 -0.669 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.150 -6.888 1.010 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.006 -5.458 1.552 1.00 0.00 H new ATOM 223 N LYS A 17 1.161 -3.344 0.234 1.00 0.00 N ATOM 224 CA LYS A 17 2.344 -2.797 -0.418 1.00 0.00 C ATOM 225 C LYS A 17 3.618 -3.348 0.215 1.00 0.00 C ATOM 226 O LYS A 17 4.551 -3.739 -0.486 1.00 0.00 O ATOM 227 CB LYS A 17 2.339 -1.269 -0.333 1.00 0.00 C ATOM 228 CG LYS A 17 1.253 -0.617 -1.170 1.00 0.00 C ATOM 229 CD LYS A 17 1.559 0.847 -1.439 1.00 0.00 C ATOM 230 CE LYS A 17 0.294 1.633 -1.747 1.00 0.00 C ATOM 231 NZ LYS A 17 0.599 2.955 -2.362 1.00 0.00 N ATOM 0 H LYS A 17 0.395 -2.680 0.342 1.00 0.00 H new ATOM 0 HA LYS A 17 2.321 -3.096 -1.466 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.211 -0.972 0.708 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.310 -0.892 -0.655 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.153 -1.149 -2.116 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.296 -0.701 -0.655 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.056 1.281 -0.572 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.252 0.927 -2.277 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.337 1.055 -2.422 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.274 1.782 -0.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.289 3.460 -2.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.180 3.517 -1.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.119 2.812 -3.251 1.00 0.00 H new ATOM 245 N GLU A 18 3.648 -3.377 1.544 1.00 0.00 N ATOM 246 CA GLU A 18 4.808 -3.881 2.270 1.00 0.00 C ATOM 247 C GLU A 18 5.079 -5.340 1.917 1.00 0.00 C ATOM 248 O GLU A 18 6.196 -5.705 1.550 1.00 0.00 O ATOM 249 CB GLU A 18 4.593 -3.741 3.779 1.00 0.00 C ATOM 250 CG GLU A 18 4.773 -2.321 4.290 1.00 0.00 C ATOM 251 CD GLU A 18 6.232 -1.916 4.385 1.00 0.00 C ATOM 252 OE1 GLU A 18 6.800 -1.501 3.353 1.00 0.00 O ATOM 253 OE2 GLU A 18 6.804 -2.014 5.490 1.00 0.00 O ATOM 0 H GLU A 18 2.883 -3.058 2.139 1.00 0.00 H new ATOM 0 HA GLU A 18 5.674 -3.288 1.977 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.588 -4.083 4.028 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.291 -4.397 4.299 1.00 0.00 H new ATOM 0 HG2 GLU A 18 4.251 -1.631 3.627 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.310 -2.231 5.273 1.00 0.00 H new ATOM 260 N LEU A 19 4.048 -6.171 2.032 1.00 0.00 N ATOM 261 CA LEU A 19 4.174 -7.592 1.726 1.00 0.00 C ATOM 262 C LEU A 19 4.682 -7.800 0.303 1.00 0.00 C ATOM 263 O LEU A 19 5.662 -8.512 0.080 1.00 0.00 O ATOM 264 CB LEU A 19 2.826 -8.294 1.906 1.00 0.00 C ATOM 265 CG LEU A 19 2.301 -8.381 3.340 1.00 0.00 C ATOM 266 CD1 LEU A 19 0.863 -8.873 3.352 1.00 0.00 C ATOM 267 CD2 LEU A 19 3.186 -9.292 4.177 1.00 0.00 C ATOM 0 H LEU A 19 3.117 -5.885 2.335 1.00 0.00 H new ATOM 0 HA LEU A 19 4.898 -8.024 2.417 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.084 -7.774 1.300 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.910 -9.306 1.509 1.00 0.00 H new ATOM 0 HG LEU A 19 2.325 -7.383 3.777 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.506 -8.929 4.380 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.237 -8.182 2.788 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.813 -9.862 2.897 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.798 -9.342 5.194 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.194 -10.291 3.742 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.201 -8.896 4.195 1.00 0.00 H new ATOM 279 N PHE A 20 4.011 -7.172 -0.657 1.00 0.00 N ATOM 280 CA PHE A 20 4.395 -7.287 -2.059 1.00 0.00 C ATOM 281 C PHE A 20 5.914 -7.273 -2.210 1.00 0.00 C ATOM 282 O PHE A 20 6.502 -8.209 -2.751 1.00 0.00 O ATOM 283 CB PHE A 20 3.780 -6.147 -2.873 1.00 0.00 C ATOM 284 CG PHE A 20 4.327 -6.044 -4.269 1.00 0.00 C ATOM 285 CD1 PHE A 20 5.569 -5.475 -4.501 1.00 0.00 C ATOM 286 CD2 PHE A 20 3.598 -6.516 -5.348 1.00 0.00 C ATOM 287 CE1 PHE A 20 6.074 -5.380 -5.783 1.00 0.00 C ATOM 288 CE2 PHE A 20 4.099 -6.423 -6.633 1.00 0.00 C ATOM 289 CZ PHE A 20 5.338 -5.854 -6.851 1.00 0.00 C ATOM 0 H PHE A 20 3.199 -6.578 -0.490 1.00 0.00 H new ATOM 0 HA PHE A 20 4.019 -8.238 -2.436 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.700 -6.289 -2.924 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.954 -5.205 -2.353 1.00 0.00 H new ATOM 0 HD1 PHE A 20 6.149 -5.102 -3.670 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.628 -6.961 -5.184 1.00 0.00 H new ATOM 0 HE1 PHE A 20 7.044 -4.935 -5.950 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.521 -6.795 -7.466 1.00 0.00 H new ATOM 0 HZ PHE A 20 5.731 -5.780 -7.854 1.00 0.00 H new ATOM 299 N GLU A 21 6.541 -6.205 -1.727 1.00 0.00 N ATOM 300 CA GLU A 21 7.990 -6.069 -1.810 1.00 0.00 C ATOM 301 C GLU A 21 8.687 -7.233 -1.111 1.00 0.00 C ATOM 302 O GLU A 21 9.597 -7.848 -1.667 1.00 0.00 O ATOM 303 CB GLU A 21 8.437 -4.745 -1.186 1.00 0.00 C ATOM 304 CG GLU A 21 8.435 -3.581 -2.163 1.00 0.00 C ATOM 305 CD GLU A 21 7.087 -2.892 -2.246 1.00 0.00 C ATOM 306 OE1 GLU A 21 6.594 -2.422 -1.200 1.00 0.00 O ATOM 307 OE2 GLU A 21 6.525 -2.822 -3.360 1.00 0.00 O ATOM 0 H GLU A 21 6.069 -5.422 -1.275 1.00 0.00 H new ATOM 0 HA GLU A 21 8.270 -6.079 -2.863 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.780 -4.507 -0.349 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.441 -4.865 -0.779 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.191 -2.857 -1.861 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.716 -3.941 -3.152 1.00 0.00 H new ATOM 314 N GLN A 22 8.252 -7.529 0.109 1.00 0.00 N ATOM 315 CA GLN A 22 8.834 -8.619 0.884 1.00 0.00 C ATOM 316 C GLN A 22 9.017 -9.863 0.022 1.00 0.00 C ATOM 317 O GLN A 22 10.113 -10.413 -0.068 1.00 0.00 O ATOM 318 CB GLN A 22 7.950 -8.944 2.089 1.00 0.00 C ATOM 319 CG GLN A 22 7.774 -7.777 3.047 1.00 0.00 C ATOM 320 CD GLN A 22 8.835 -7.744 4.129 1.00 0.00 C ATOM 321 OE1 GLN A 22 9.994 -7.420 3.869 1.00 0.00 O ATOM 322 NE2 GLN A 22 8.444 -8.082 5.353 1.00 0.00 N ATOM 0 H GLN A 22 7.499 -7.030 0.582 1.00 0.00 H new ATOM 0 HA GLN A 22 9.814 -8.297 1.237 1.00 0.00 H new ATOM 0 HB2 GLN A 22 6.970 -9.263 1.734 1.00 0.00 H new ATOM 0 HB3 GLN A 22 8.383 -9.785 2.630 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.804 -6.843 2.485 1.00 0.00 H new ATOM 0 HG3 GLN A 22 6.790 -7.838 3.511 1.00 0.00 H new ATOM 0 HE21 GLN A 22 7.473 -8.344 5.524 1.00 0.00 H new ATOM 0 HE22 GLN A 22 9.115 -8.079 6.122 1.00 0.00 H new ATOM 331 N GLY A 23 7.933 -10.303 -0.612 1.00 0.00 N ATOM 332 CA GLY A 23 7.995 -11.480 -1.458 1.00 0.00 C ATOM 333 C GLY A 23 8.745 -11.225 -2.751 1.00 0.00 C ATOM 334 O GLY A 23 9.342 -12.139 -3.322 1.00 0.00 O ATOM 0 H GLY A 23 7.014 -9.865 -0.554 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.480 -12.290 -0.914 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.983 -11.812 -1.688 1.00 0.00 H new ATOM 338 N LEU A 24 8.715 -9.981 -3.215 1.00 0.00 N ATOM 339 CA LEU A 24 9.396 -9.608 -4.450 1.00 0.00 C ATOM 340 C LEU A 24 10.908 -9.750 -4.303 1.00 0.00 C ATOM 341 O LEU A 24 11.610 -10.056 -5.266 1.00 0.00 O ATOM 342 CB LEU A 24 9.043 -8.171 -4.838 1.00 0.00 C ATOM 343 CG LEU A 24 9.633 -7.667 -6.155 1.00 0.00 C ATOM 344 CD1 LEU A 24 8.694 -7.970 -7.312 1.00 0.00 C ATOM 345 CD2 LEU A 24 9.918 -6.174 -6.074 1.00 0.00 C ATOM 0 H LEU A 24 8.226 -9.213 -2.755 1.00 0.00 H new ATOM 0 HA LEU A 24 9.061 -10.283 -5.238 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.958 -8.087 -4.894 1.00 0.00 H new ATOM 0 HB3 LEU A 24 9.373 -7.508 -4.038 1.00 0.00 H new ATOM 0 HG LEU A 24 10.574 -8.188 -6.332 1.00 0.00 H new ATOM 0 HD11 LEU A 24 9.131 -7.604 -8.241 1.00 0.00 H new ATOM 0 HD12 LEU A 24 8.540 -9.047 -7.383 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.737 -7.477 -7.142 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.338 -5.832 -7.020 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.991 -5.637 -5.873 1.00 0.00 H new ATOM 0 HD23 LEU A 24 10.630 -5.982 -5.271 1.00 0.00 H new ATOM 357 N ALA A 25 11.402 -9.528 -3.089 1.00 0.00 N ATOM 358 CA ALA A 25 12.829 -9.635 -2.814 1.00 0.00 C ATOM 359 C ALA A 25 13.210 -11.063 -2.439 1.00 0.00 C ATOM 360 O ALA A 25 14.288 -11.542 -2.791 1.00 0.00 O ATOM 361 CB ALA A 25 13.227 -8.672 -1.706 1.00 0.00 C ATOM 0 H ALA A 25 10.835 -9.273 -2.281 1.00 0.00 H new ATOM 0 HA ALA A 25 13.370 -9.369 -3.722 1.00 0.00 H new ATOM 0 HB1 ALA A 25 14.296 -8.763 -1.511 1.00 0.00 H new ATOM 0 HB2 ALA A 25 13.000 -7.651 -2.012 1.00 0.00 H new ATOM 0 HB3 ALA A 25 12.671 -8.911 -0.799 1.00 0.00 H new ATOM 367 N LYS A 26 12.320 -11.738 -1.720 1.00 0.00 N ATOM 368 CA LYS A 26 12.562 -13.112 -1.296 1.00 0.00 C ATOM 369 C LYS A 26 12.441 -14.074 -2.474 1.00 0.00 C ATOM 370 O LYS A 26 13.414 -14.723 -2.860 1.00 0.00 O ATOM 371 CB LYS A 26 11.575 -13.510 -0.196 1.00 0.00 C ATOM 372 CG LYS A 26 11.862 -14.870 0.416 1.00 0.00 C ATOM 373 CD LYS A 26 10.606 -15.495 0.999 1.00 0.00 C ATOM 374 CE LYS A 26 10.365 -15.033 2.428 1.00 0.00 C ATOM 375 NZ LYS A 26 9.202 -15.728 3.047 1.00 0.00 N ATOM 0 H LYS A 26 11.424 -11.356 -1.418 1.00 0.00 H new ATOM 0 HA LYS A 26 13.577 -13.171 -0.903 1.00 0.00 H new ATOM 0 HB2 LYS A 26 11.597 -12.755 0.590 1.00 0.00 H new ATOM 0 HB3 LYS A 26 10.566 -13.512 -0.608 1.00 0.00 H new ATOM 0 HG2 LYS A 26 12.280 -15.531 -0.343 1.00 0.00 H new ATOM 0 HG3 LYS A 26 12.615 -14.767 1.198 1.00 0.00 H new ATOM 0 HD2 LYS A 26 9.747 -15.233 0.381 1.00 0.00 H new ATOM 0 HD3 LYS A 26 10.695 -16.581 0.977 1.00 0.00 H new ATOM 0 HE2 LYS A 26 11.258 -15.218 3.025 1.00 0.00 H new ATOM 0 HE3 LYS A 26 10.192 -13.957 2.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.071 -15.386 4.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.345 -15.531 2.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 9.378 -16.753 3.061 1.00 0.00 H new ATOM 389 N PHE A 27 11.243 -14.160 -3.041 1.00 0.00 N ATOM 390 CA PHE A 27 10.995 -15.043 -4.175 1.00 0.00 C ATOM 391 C PHE A 27 11.548 -14.441 -5.464 1.00 0.00 C ATOM 392 O PHE A 27 11.887 -15.160 -6.403 1.00 0.00 O ATOM 393 CB PHE A 27 9.496 -15.307 -4.325 1.00 0.00 C ATOM 394 CG PHE A 27 8.894 -16.029 -3.153 1.00 0.00 C ATOM 395 CD1 PHE A 27 9.341 -17.290 -2.795 1.00 0.00 C ATOM 396 CD2 PHE A 27 7.881 -15.445 -2.409 1.00 0.00 C ATOM 397 CE1 PHE A 27 8.789 -17.956 -1.718 1.00 0.00 C ATOM 398 CE2 PHE A 27 7.325 -16.106 -1.330 1.00 0.00 C ATOM 399 CZ PHE A 27 7.780 -17.363 -0.984 1.00 0.00 C ATOM 0 H PHE A 27 10.428 -13.629 -2.734 1.00 0.00 H new ATOM 0 HA PHE A 27 11.506 -15.987 -3.987 1.00 0.00 H new ATOM 0 HB2 PHE A 27 8.980 -14.357 -4.460 1.00 0.00 H new ATOM 0 HB3 PHE A 27 9.327 -15.893 -5.228 1.00 0.00 H new ATOM 0 HD1 PHE A 27 10.130 -17.758 -3.364 1.00 0.00 H new ATOM 0 HD2 PHE A 27 7.522 -14.462 -2.675 1.00 0.00 H new ATOM 0 HE1 PHE A 27 9.146 -18.939 -1.450 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.536 -15.640 -0.758 1.00 0.00 H new ATOM 0 HZ PHE A 27 7.348 -17.882 -0.141 1.00 0.00 H new ATOM 409 N GLY A 28 11.636 -13.114 -5.500 1.00 0.00 N ATOM 410 CA GLY A 28 12.148 -12.437 -6.677 1.00 0.00 C ATOM 411 C GLY A 28 11.047 -11.805 -7.506 1.00 0.00 C ATOM 412 O GLY A 28 10.109 -11.221 -6.963 1.00 0.00 O ATOM 0 H GLY A 28 11.362 -12.497 -4.736 1.00 0.00 H new ATOM 0 HA2 GLY A 28 12.856 -11.667 -6.371 1.00 0.00 H new ATOM 0 HA3 GLY A 28 12.698 -13.149 -7.292 1.00 0.00 H new ATOM 416 N ARG A 29 11.162 -11.920 -8.825 1.00 0.00 N ATOM 417 CA ARG A 29 10.171 -11.352 -9.731 1.00 0.00 C ATOM 418 C ARG A 29 9.065 -12.361 -10.027 1.00 0.00 C ATOM 419 O ARG A 29 8.487 -12.362 -11.114 1.00 0.00 O ATOM 420 CB ARG A 29 10.835 -10.910 -11.036 1.00 0.00 C ATOM 421 CG ARG A 29 11.462 -9.527 -10.962 1.00 0.00 C ATOM 422 CD ARG A 29 10.466 -8.443 -11.343 1.00 0.00 C ATOM 423 NE ARG A 29 11.130 -7.204 -11.738 1.00 0.00 N ATOM 424 CZ ARG A 29 11.606 -6.317 -10.871 1.00 0.00 C ATOM 425 NH1 ARG A 29 11.492 -6.531 -9.567 1.00 0.00 N ATOM 426 NH2 ARG A 29 12.198 -5.212 -11.307 1.00 0.00 N ATOM 0 H ARG A 29 11.932 -12.401 -9.290 1.00 0.00 H new ATOM 0 HA ARG A 29 9.727 -10.483 -9.245 1.00 0.00 H new ATOM 0 HB2 ARG A 29 11.604 -11.634 -11.306 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.092 -10.921 -11.834 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.829 -9.346 -9.952 1.00 0.00 H new ATOM 0 HG3 ARG A 29 12.324 -9.481 -11.628 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.841 -8.797 -12.163 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.804 -8.247 -10.500 1.00 0.00 H new ATOM 0 HE ARG A 29 11.234 -7.009 -12.734 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.038 -7.379 -9.227 1.00 0.00 H new ATOM 0 HH12 ARG A 29 11.859 -5.848 -8.904 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.288 -5.043 -12.309 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.563 -4.532 -10.640 1.00 0.00 H new ATOM 440 N ARG A 30 8.776 -13.218 -9.053 1.00 0.00 N ATOM 441 CA ARG A 30 7.741 -14.232 -9.210 1.00 0.00 C ATOM 442 C ARG A 30 6.395 -13.718 -8.708 1.00 0.00 C ATOM 443 O ARG A 30 6.223 -13.463 -7.516 1.00 0.00 O ATOM 444 CB ARG A 30 8.126 -15.506 -8.455 1.00 0.00 C ATOM 445 CG ARG A 30 9.276 -16.267 -9.093 1.00 0.00 C ATOM 446 CD ARG A 30 9.014 -16.542 -10.566 1.00 0.00 C ATOM 447 NE ARG A 30 9.667 -17.767 -11.019 1.00 0.00 N ATOM 448 CZ ARG A 30 9.383 -18.370 -12.168 1.00 0.00 C ATOM 449 NH1 ARG A 30 8.462 -17.863 -12.976 1.00 0.00 N ATOM 450 NH2 ARG A 30 10.021 -19.482 -12.511 1.00 0.00 N ATOM 0 H ARG A 30 9.244 -13.230 -8.147 1.00 0.00 H new ATOM 0 HA ARG A 30 7.650 -14.460 -10.272 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.398 -15.244 -7.432 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.256 -16.160 -8.396 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.197 -15.693 -8.987 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.426 -17.210 -8.567 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.940 -16.620 -10.735 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.370 -15.701 -11.161 1.00 0.00 H new ATOM 0 HE ARG A 30 10.381 -18.183 -10.420 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.970 -17.008 -12.716 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.246 -18.328 -13.858 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.730 -19.875 -11.892 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.802 -19.944 -13.394 1.00 0.00 H new ATOM 464 N TRP A 31 5.445 -13.568 -9.624 1.00 0.00 N ATOM 465 CA TRP A 31 4.115 -13.084 -9.274 1.00 0.00 C ATOM 466 C TRP A 31 3.266 -14.204 -8.684 1.00 0.00 C ATOM 467 O TRP A 31 2.529 -13.997 -7.719 1.00 0.00 O ATOM 468 CB TRP A 31 3.423 -12.497 -10.505 1.00 0.00 C ATOM 469 CG TRP A 31 4.332 -11.661 -11.355 1.00 0.00 C ATOM 470 CD1 TRP A 31 4.480 -11.732 -12.711 1.00 0.00 C ATOM 471 CD2 TRP A 31 5.220 -10.632 -10.906 1.00 0.00 C ATOM 472 NE1 TRP A 31 5.406 -10.808 -13.132 1.00 0.00 N ATOM 473 CE2 TRP A 31 5.874 -10.120 -12.044 1.00 0.00 C ATOM 474 CE3 TRP A 31 5.524 -10.092 -9.654 1.00 0.00 C ATOM 475 CZ2 TRP A 31 6.814 -9.096 -11.964 1.00 0.00 C ATOM 476 CZ3 TRP A 31 6.457 -9.075 -9.576 1.00 0.00 C ATOM 477 CH2 TRP A 31 7.092 -8.585 -10.725 1.00 0.00 C ATOM 0 H TRP A 31 5.571 -13.775 -10.615 1.00 0.00 H new ATOM 0 HA TRP A 31 4.226 -12.303 -8.522 1.00 0.00 H new ATOM 0 HB2 TRP A 31 3.019 -13.310 -11.108 1.00 0.00 H new ATOM 0 HB3 TRP A 31 2.578 -11.889 -10.183 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.948 -12.414 -13.357 1.00 0.00 H new ATOM 0 HE1 TRP A 31 5.698 -10.659 -14.098 1.00 0.00 H new ATOM 0 HE3 TRP A 31 5.039 -10.462 -8.763 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 7.306 -8.718 -12.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 6.701 -8.651 -8.613 1.00 0.00 H new ATOM 0 HH2 TRP A 31 7.815 -7.788 -10.631 1.00 0.00 H new ATOM 488 N THR A 32 3.373 -15.393 -9.269 1.00 0.00 N ATOM 489 CA THR A 32 2.614 -16.546 -8.802 1.00 0.00 C ATOM 490 C THR A 32 2.898 -16.833 -7.332 1.00 0.00 C ATOM 491 O THR A 32 2.015 -17.262 -6.590 1.00 0.00 O ATOM 492 CB THR A 32 2.936 -17.804 -9.631 1.00 0.00 C ATOM 493 OG1 THR A 32 4.329 -18.115 -9.527 1.00 0.00 O ATOM 494 CG2 THR A 32 2.563 -17.600 -11.092 1.00 0.00 C ATOM 0 H THR A 32 3.979 -15.582 -10.068 1.00 0.00 H new ATOM 0 HA THR A 32 1.559 -16.300 -8.924 1.00 0.00 H new ATOM 0 HB THR A 32 2.349 -18.633 -9.236 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.526 -18.917 -10.055 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.800 -18.501 -11.657 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.496 -17.393 -11.170 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.126 -16.759 -11.497 1.00 0.00 H new ATOM 502 N LYS A 33 4.137 -16.593 -6.917 1.00 0.00 N ATOM 503 CA LYS A 33 4.540 -16.824 -5.535 1.00 0.00 C ATOM 504 C LYS A 33 4.045 -15.700 -4.630 1.00 0.00 C ATOM 505 O LYS A 33 3.283 -15.935 -3.692 1.00 0.00 O ATOM 506 CB LYS A 33 6.062 -16.939 -5.437 1.00 0.00 C ATOM 507 CG LYS A 33 6.617 -18.208 -6.061 1.00 0.00 C ATOM 508 CD LYS A 33 7.922 -18.627 -5.404 1.00 0.00 C ATOM 509 CE LYS A 33 8.584 -19.770 -6.159 1.00 0.00 C ATOM 510 NZ LYS A 33 9.421 -19.279 -7.288 1.00 0.00 N ATOM 0 H LYS A 33 4.880 -16.238 -7.519 1.00 0.00 H new ATOM 0 HA LYS A 33 4.090 -17.760 -5.203 1.00 0.00 H new ATOM 0 HB2 LYS A 33 6.515 -16.076 -5.924 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.354 -16.902 -4.387 1.00 0.00 H new ATOM 0 HG2 LYS A 33 5.886 -19.011 -5.966 1.00 0.00 H new ATOM 0 HG3 LYS A 33 6.780 -18.050 -7.127 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.600 -17.775 -5.364 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.731 -18.931 -4.375 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.203 -20.348 -5.473 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.818 -20.444 -6.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.127 -20.001 -7.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.816 -19.089 -8.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.906 -18.403 -7.006 1.00 0.00 H new ATOM 524 N ILE A 34 4.483 -14.479 -4.918 1.00 0.00 N ATOM 525 CA ILE A 34 4.082 -13.319 -4.131 1.00 0.00 C ATOM 526 C ILE A 34 2.573 -13.294 -3.918 1.00 0.00 C ATOM 527 O ILE A 34 2.097 -13.216 -2.785 1.00 0.00 O ATOM 528 CB ILE A 34 4.515 -12.004 -4.806 1.00 0.00 C ATOM 529 CG1 ILE A 34 6.039 -11.948 -4.933 1.00 0.00 C ATOM 530 CG2 ILE A 34 3.999 -10.809 -4.019 1.00 0.00 C ATOM 531 CD1 ILE A 34 6.527 -10.886 -5.892 1.00 0.00 C ATOM 0 H ILE A 34 5.115 -14.267 -5.690 1.00 0.00 H new ATOM 0 HA ILE A 34 4.581 -13.405 -3.166 1.00 0.00 H new ATOM 0 HB ILE A 34 4.084 -11.968 -5.807 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.471 -11.764 -3.949 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.404 -12.920 -5.264 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.313 -9.887 -4.509 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.910 -10.844 -3.976 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.403 -10.838 -3.007 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.616 -10.904 -5.932 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.125 -11.081 -6.886 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.193 -9.906 -5.551 1.00 0.00 H new ATOM 543 N SER A 35 1.824 -13.363 -5.014 1.00 0.00 N ATOM 544 CA SER A 35 0.368 -13.347 -4.947 1.00 0.00 C ATOM 545 C SER A 35 -0.131 -14.159 -3.756 1.00 0.00 C ATOM 546 O SER A 35 -0.933 -13.680 -2.954 1.00 0.00 O ATOM 547 CB SER A 35 -0.230 -13.901 -6.242 1.00 0.00 C ATOM 548 OG SER A 35 -1.646 -13.860 -6.209 1.00 0.00 O ATOM 0 H SER A 35 2.202 -13.431 -5.959 1.00 0.00 H new ATOM 0 HA SER A 35 0.047 -12.313 -4.820 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.134 -13.322 -7.091 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.104 -14.928 -6.390 1.00 0.00 H new ATOM 0 HG SER A 35 -2.006 -14.677 -6.614 1.00 0.00 H new ATOM 554 N LYS A 36 0.351 -15.393 -3.645 1.00 0.00 N ATOM 555 CA LYS A 36 -0.043 -16.274 -2.552 1.00 0.00 C ATOM 556 C LYS A 36 0.253 -15.630 -1.201 1.00 0.00 C ATOM 557 O LYS A 36 -0.579 -15.657 -0.294 1.00 0.00 O ATOM 558 CB LYS A 36 0.688 -17.614 -2.662 1.00 0.00 C ATOM 559 CG LYS A 36 0.378 -18.570 -1.523 1.00 0.00 C ATOM 560 CD LYS A 36 0.810 -19.989 -1.854 1.00 0.00 C ATOM 561 CE LYS A 36 2.320 -20.147 -1.768 1.00 0.00 C ATOM 562 NZ LYS A 36 2.803 -21.309 -2.564 1.00 0.00 N ATOM 0 H LYS A 36 1.016 -15.805 -4.300 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.117 -16.446 -2.625 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.421 -18.088 -3.606 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.762 -17.431 -2.690 1.00 0.00 H new ATOM 0 HG2 LYS A 36 0.885 -18.236 -0.618 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -0.692 -18.554 -1.314 1.00 0.00 H new ATOM 0 HD2 LYS A 36 0.331 -20.686 -1.167 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.473 -20.248 -2.858 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.801 -19.237 -2.126 1.00 0.00 H new ATOM 0 HE3 LYS A 36 2.613 -20.274 -0.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.837 -21.382 -2.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 2.364 -22.181 -2.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 2.546 -21.176 -3.563 1.00 0.00 H new ATOM 576 N LEU A 37 1.442 -15.051 -1.075 1.00 0.00 N ATOM 577 CA LEU A 37 1.847 -14.398 0.165 1.00 0.00 C ATOM 578 C LEU A 37 0.768 -13.436 0.652 1.00 0.00 C ATOM 579 O LEU A 37 0.253 -13.575 1.762 1.00 0.00 O ATOM 580 CB LEU A 37 3.163 -13.646 -0.037 1.00 0.00 C ATOM 581 CG LEU A 37 3.771 -13.009 1.213 1.00 0.00 C ATOM 582 CD1 LEU A 37 4.593 -14.028 1.986 1.00 0.00 C ATOM 583 CD2 LEU A 37 4.626 -11.807 0.837 1.00 0.00 C ATOM 0 H LEU A 37 2.142 -15.020 -1.816 1.00 0.00 H new ATOM 0 HA LEU A 37 1.989 -15.169 0.922 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.892 -14.337 -0.459 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.001 -12.863 -0.777 1.00 0.00 H new ATOM 0 HG LEU A 37 2.959 -12.666 1.854 1.00 0.00 H new ATOM 0 HD11 LEU A 37 5.018 -13.556 2.872 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.954 -14.858 2.288 1.00 0.00 H new ATOM 0 HD13 LEU A 37 5.398 -14.402 1.353 1.00 0.00 H new ATOM 0 HD21 LEU A 37 5.051 -11.366 1.739 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.431 -12.126 0.175 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.009 -11.067 0.327 1.00 0.00 H new ATOM 595 N ILE A 38 0.429 -12.462 -0.186 1.00 0.00 N ATOM 596 CA ILE A 38 -0.590 -11.479 0.157 1.00 0.00 C ATOM 597 C ILE A 38 -1.937 -12.149 0.409 1.00 0.00 C ATOM 598 O ILE A 38 -2.580 -11.909 1.430 1.00 0.00 O ATOM 599 CB ILE A 38 -0.754 -10.425 -0.954 1.00 0.00 C ATOM 600 CG1 ILE A 38 0.573 -9.707 -1.206 1.00 0.00 C ATOM 601 CG2 ILE A 38 -1.841 -9.428 -0.583 1.00 0.00 C ATOM 602 CD1 ILE A 38 0.563 -8.834 -2.441 1.00 0.00 C ATOM 0 H ILE A 38 0.846 -12.333 -1.108 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.256 -10.984 1.069 1.00 0.00 H new ATOM 0 HB ILE A 38 -1.052 -10.931 -1.873 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.815 -9.093 -0.339 1.00 0.00 H new ATOM 0 HG13 ILE A 38 1.366 -10.449 -1.302 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.945 -8.690 -1.378 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.787 -9.953 -0.450 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -1.572 -8.925 0.346 1.00 0.00 H new ATOM 0 HD11 ILE A 38 1.536 -8.356 -2.557 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.353 -9.446 -3.318 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.207 -8.069 -2.340 1.00 0.00 H new ATOM 614 N GLY A 39 -2.357 -12.992 -0.529 1.00 0.00 N ATOM 615 CA GLY A 39 -3.624 -13.686 -0.389 1.00 0.00 C ATOM 616 C GLY A 39 -4.802 -12.833 -0.815 1.00 0.00 C ATOM 617 O GLY A 39 -5.686 -13.298 -1.535 1.00 0.00 O ATOM 0 H GLY A 39 -1.843 -13.207 -1.383 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.604 -14.597 -0.987 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.756 -13.989 0.650 1.00 0.00 H new ATOM 621 N SER A 40 -4.816 -11.581 -0.369 1.00 0.00 N ATOM 622 CA SER A 40 -5.898 -10.662 -0.704 1.00 0.00 C ATOM 623 C SER A 40 -5.968 -10.431 -2.211 1.00 0.00 C ATOM 624 O SER A 40 -7.045 -10.464 -2.805 1.00 0.00 O ATOM 625 CB SER A 40 -5.704 -9.328 0.019 1.00 0.00 C ATOM 626 OG SER A 40 -6.668 -8.377 -0.399 1.00 0.00 O ATOM 0 H SER A 40 -4.091 -11.180 0.225 1.00 0.00 H new ATOM 0 HA SER A 40 -6.837 -11.111 -0.379 1.00 0.00 H new ATOM 0 HB2 SER A 40 -5.781 -9.480 1.096 1.00 0.00 H new ATOM 0 HB3 SER A 40 -4.702 -8.946 -0.178 1.00 0.00 H new ATOM 0 HG SER A 40 -6.524 -7.533 0.078 1.00 0.00 H new ATOM 632 N ARG A 41 -4.811 -10.199 -2.822 1.00 0.00 N ATOM 633 CA ARG A 41 -4.740 -9.961 -4.258 1.00 0.00 C ATOM 634 C ARG A 41 -4.494 -11.264 -5.013 1.00 0.00 C ATOM 635 O ARG A 41 -4.280 -12.315 -4.408 1.00 0.00 O ATOM 636 CB ARG A 41 -3.629 -8.958 -4.577 1.00 0.00 C ATOM 637 CG ARG A 41 -3.979 -7.525 -4.209 1.00 0.00 C ATOM 638 CD ARG A 41 -4.669 -6.808 -5.358 1.00 0.00 C ATOM 639 NE ARG A 41 -5.583 -5.770 -4.886 1.00 0.00 N ATOM 640 CZ ARG A 41 -6.115 -4.845 -5.676 1.00 0.00 C ATOM 641 NH1 ARG A 41 -5.827 -4.828 -6.970 1.00 0.00 N ATOM 642 NH2 ARG A 41 -6.938 -3.934 -5.172 1.00 0.00 N ATOM 0 H ARG A 41 -3.910 -10.171 -2.345 1.00 0.00 H new ATOM 0 HA ARG A 41 -5.696 -9.548 -4.580 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -2.724 -9.250 -4.045 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -3.403 -9.006 -5.642 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -4.629 -7.521 -3.334 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -3.072 -6.987 -3.935 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -3.918 -6.361 -6.009 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -5.221 -7.532 -5.958 1.00 0.00 H new ATOM 0 HE ARG A 41 -5.826 -5.755 -3.895 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -5.195 -5.527 -7.361 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -6.237 -4.116 -7.574 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -7.162 -3.944 -4.177 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -7.346 -3.224 -5.780 1.00 0.00 H new ATOM 656 N THR A 42 -4.528 -11.189 -6.340 1.00 0.00 N ATOM 657 CA THR A 42 -4.311 -12.362 -7.178 1.00 0.00 C ATOM 658 C THR A 42 -3.162 -12.136 -8.154 1.00 0.00 C ATOM 659 O THR A 42 -2.788 -10.997 -8.435 1.00 0.00 O ATOM 660 CB THR A 42 -5.579 -12.727 -7.972 1.00 0.00 C ATOM 661 OG1 THR A 42 -5.895 -11.682 -8.898 1.00 0.00 O ATOM 662 CG2 THR A 42 -6.756 -12.955 -7.036 1.00 0.00 C ATOM 0 H THR A 42 -4.704 -10.328 -6.858 1.00 0.00 H new ATOM 0 HA THR A 42 -4.060 -13.186 -6.510 1.00 0.00 H new ATOM 0 HB THR A 42 -5.386 -13.650 -8.519 1.00 0.00 H new ATOM 0 HG1 THR A 42 -6.702 -11.923 -9.400 1.00 0.00 H new ATOM 0 HG21 THR A 42 -7.640 -13.211 -7.619 1.00 0.00 H new ATOM 0 HG22 THR A 42 -6.524 -13.771 -6.351 1.00 0.00 H new ATOM 0 HG23 THR A 42 -6.949 -12.046 -6.466 1.00 0.00 H new ATOM 670 N VAL A 43 -2.605 -13.227 -8.668 1.00 0.00 N ATOM 671 CA VAL A 43 -1.499 -13.148 -9.615 1.00 0.00 C ATOM 672 C VAL A 43 -1.699 -12.001 -10.599 1.00 0.00 C ATOM 673 O VAL A 43 -0.770 -11.246 -10.887 1.00 0.00 O ATOM 674 CB VAL A 43 -1.337 -14.462 -10.401 1.00 0.00 C ATOM 675 CG1 VAL A 43 -0.376 -14.274 -11.565 1.00 0.00 C ATOM 676 CG2 VAL A 43 -0.863 -15.578 -9.482 1.00 0.00 C ATOM 0 H VAL A 43 -2.901 -14.177 -8.445 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.596 -12.969 -9.032 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.309 -14.744 -10.806 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -0.274 -15.213 -12.108 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -0.763 -13.507 -12.236 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.599 -13.967 -11.186 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.754 -16.499 -10.054 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.098 -15.306 -9.045 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.593 -15.729 -8.687 1.00 0.00 H new ATOM 686 N LEU A 44 -2.918 -11.875 -11.112 1.00 0.00 N ATOM 687 CA LEU A 44 -3.242 -10.819 -12.065 1.00 0.00 C ATOM 688 C LEU A 44 -3.009 -9.442 -11.451 1.00 0.00 C ATOM 689 O LEU A 44 -2.076 -8.734 -11.828 1.00 0.00 O ATOM 690 CB LEU A 44 -4.696 -10.947 -12.523 1.00 0.00 C ATOM 691 CG LEU A 44 -5.100 -12.303 -13.103 1.00 0.00 C ATOM 692 CD1 LEU A 44 -6.582 -12.318 -13.442 1.00 0.00 C ATOM 693 CD2 LEU A 44 -4.266 -12.627 -14.334 1.00 0.00 C ATOM 0 H LEU A 44 -3.698 -12.491 -10.884 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.585 -10.928 -12.928 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.344 -10.730 -11.674 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -4.888 -10.181 -13.274 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.913 -13.069 -12.350 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -6.851 -13.291 -13.853 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.164 -12.132 -12.539 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -6.795 -11.542 -14.177 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.567 -13.595 -14.733 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.421 -11.858 -15.091 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.211 -12.660 -14.061 1.00 0.00 H new ATOM 705 N GLN A 45 -3.864 -9.071 -10.503 1.00 0.00 N ATOM 706 CA GLN A 45 -3.750 -7.779 -9.837 1.00 0.00 C ATOM 707 C GLN A 45 -2.288 -7.423 -9.585 1.00 0.00 C ATOM 708 O GLN A 45 -1.840 -6.325 -9.914 1.00 0.00 O ATOM 709 CB GLN A 45 -4.518 -7.795 -8.514 1.00 0.00 C ATOM 710 CG GLN A 45 -6.006 -7.524 -8.671 1.00 0.00 C ATOM 711 CD GLN A 45 -6.798 -8.780 -8.975 1.00 0.00 C ATOM 712 OE1 GLN A 45 -7.398 -9.380 -8.083 1.00 0.00 O ATOM 713 NE2 GLN A 45 -6.805 -9.185 -10.240 1.00 0.00 N ATOM 0 H GLN A 45 -4.642 -9.646 -10.179 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.182 -7.022 -10.491 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.382 -8.765 -8.036 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -4.090 -7.048 -7.846 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -6.388 -7.071 -7.756 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -6.157 -6.801 -9.472 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -6.294 -8.657 -10.947 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -7.322 -10.024 -10.504 1.00 0.00 H new ATOM 722 N VAL A 46 -1.549 -8.359 -8.999 1.00 0.00 N ATOM 723 CA VAL A 46 -0.137 -8.145 -8.704 1.00 0.00 C ATOM 724 C VAL A 46 0.647 -7.824 -9.972 1.00 0.00 C ATOM 725 O VAL A 46 1.304 -6.787 -10.063 1.00 0.00 O ATOM 726 CB VAL A 46 0.488 -9.378 -8.026 1.00 0.00 C ATOM 727 CG1 VAL A 46 1.963 -9.140 -7.739 1.00 0.00 C ATOM 728 CG2 VAL A 46 -0.263 -9.721 -6.748 1.00 0.00 C ATOM 0 H VAL A 46 -1.904 -9.273 -8.719 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.082 -7.297 -8.021 1.00 0.00 H new ATOM 0 HB VAL A 46 0.407 -10.225 -8.707 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.387 -10.022 -7.260 1.00 0.00 H new ATOM 0 HG12 VAL A 46 2.489 -8.946 -8.674 1.00 0.00 H new ATOM 0 HG13 VAL A 46 2.071 -8.281 -7.077 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.192 -10.595 -6.282 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.215 -8.877 -6.060 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.305 -9.937 -6.985 1.00 0.00 H new ATOM 738 N LYS A 47 0.573 -8.721 -10.949 1.00 0.00 N ATOM 739 CA LYS A 47 1.274 -8.534 -12.214 1.00 0.00 C ATOM 740 C LYS A 47 1.262 -7.067 -12.631 1.00 0.00 C ATOM 741 O LYS A 47 2.315 -6.451 -12.798 1.00 0.00 O ATOM 742 CB LYS A 47 0.633 -9.391 -13.308 1.00 0.00 C ATOM 743 CG LYS A 47 1.123 -10.829 -13.319 1.00 0.00 C ATOM 744 CD LYS A 47 0.290 -11.694 -14.250 1.00 0.00 C ATOM 745 CE LYS A 47 1.052 -12.936 -14.687 1.00 0.00 C ATOM 746 NZ LYS A 47 1.830 -12.699 -15.935 1.00 0.00 N ATOM 0 H LYS A 47 0.034 -9.585 -10.889 1.00 0.00 H new ATOM 0 HA LYS A 47 2.309 -8.846 -12.076 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -0.449 -9.386 -13.175 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.837 -8.939 -14.279 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.167 -10.856 -13.632 1.00 0.00 H new ATOM 0 HG3 LYS A 47 1.082 -11.236 -12.309 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.631 -11.989 -13.747 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.003 -11.114 -15.127 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.729 -13.246 -13.891 1.00 0.00 H new ATOM 0 HE3 LYS A 47 0.351 -13.755 -14.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 2.335 -13.569 -16.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 1.182 -12.428 -16.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 2.517 -11.935 -15.776 1.00 0.00 H new ATOM 760 N SER A 48 0.065 -6.513 -12.797 1.00 0.00 N ATOM 761 CA SER A 48 -0.083 -5.119 -13.197 1.00 0.00 C ATOM 762 C SER A 48 0.573 -4.189 -12.180 1.00 0.00 C ATOM 763 O SER A 48 1.579 -3.542 -12.473 1.00 0.00 O ATOM 764 CB SER A 48 -1.564 -4.764 -13.348 1.00 0.00 C ATOM 765 OG SER A 48 -2.195 -5.603 -14.300 1.00 0.00 O ATOM 0 H SER A 48 -0.816 -7.008 -12.661 1.00 0.00 H new ATOM 0 HA SER A 48 0.415 -4.988 -14.158 1.00 0.00 H new ATOM 0 HB2 SER A 48 -2.065 -4.861 -12.385 1.00 0.00 H new ATOM 0 HB3 SER A 48 -1.662 -3.723 -13.655 1.00 0.00 H new ATOM 0 HG SER A 48 -3.141 -5.357 -14.377 1.00 0.00 H new ATOM 771 N TYR A 49 -0.003 -4.129 -10.985 1.00 0.00 N ATOM 772 CA TYR A 49 0.523 -3.278 -9.925 1.00 0.00 C ATOM 773 C TYR A 49 2.046 -3.213 -9.984 1.00 0.00 C ATOM 774 O TYR A 49 2.637 -2.139 -9.874 1.00 0.00 O ATOM 775 CB TYR A 49 0.076 -3.796 -8.557 1.00 0.00 C ATOM 776 CG TYR A 49 0.845 -3.197 -7.401 1.00 0.00 C ATOM 777 CD1 TYR A 49 0.678 -1.864 -7.047 1.00 0.00 C ATOM 778 CD2 TYR A 49 1.740 -3.963 -6.665 1.00 0.00 C ATOM 779 CE1 TYR A 49 1.379 -1.311 -5.992 1.00 0.00 C ATOM 780 CE2 TYR A 49 2.444 -3.420 -5.608 1.00 0.00 C ATOM 781 CZ TYR A 49 2.260 -2.094 -5.276 1.00 0.00 C ATOM 782 OH TYR A 49 2.961 -1.548 -4.224 1.00 0.00 O ATOM 0 H TYR A 49 -0.835 -4.660 -10.726 1.00 0.00 H new ATOM 0 HA TYR A 49 0.129 -2.273 -10.072 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -0.985 -3.582 -8.426 1.00 0.00 H new ATOM 0 HB3 TYR A 49 0.188 -4.880 -8.534 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -0.012 -1.249 -7.606 1.00 0.00 H new ATOM 0 HD2 TYR A 49 1.888 -5.001 -6.924 1.00 0.00 H new ATOM 0 HE1 TYR A 49 1.238 -0.273 -5.730 1.00 0.00 H new ATOM 0 HE2 TYR A 49 3.135 -4.030 -5.045 1.00 0.00 H new ATOM 0 HH TYR A 49 3.538 -2.233 -3.825 1.00 0.00 H new ATOM 792 N ALA A 50 2.675 -4.371 -10.157 1.00 0.00 N ATOM 793 CA ALA A 50 4.128 -4.446 -10.234 1.00 0.00 C ATOM 794 C ALA A 50 4.701 -3.258 -10.998 1.00 0.00 C ATOM 795 O ALA A 50 5.605 -2.575 -10.517 1.00 0.00 O ATOM 796 CB ALA A 50 4.555 -5.752 -10.888 1.00 0.00 C ATOM 0 H ALA A 50 2.201 -5.270 -10.246 1.00 0.00 H new ATOM 0 HA ALA A 50 4.522 -4.414 -9.218 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.643 -5.795 -10.939 1.00 0.00 H new ATOM 0 HB2 ALA A 50 4.186 -6.592 -10.299 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.142 -5.807 -11.895 1.00 0.00 H new ATOM 802 N ARG A 51 4.169 -3.017 -12.192 1.00 0.00 N ATOM 803 CA ARG A 51 4.629 -1.911 -13.024 1.00 0.00 C ATOM 804 C ARG A 51 4.095 -0.580 -12.503 1.00 0.00 C ATOM 805 O ARG A 51 4.697 0.470 -12.726 1.00 0.00 O ATOM 806 CB ARG A 51 4.187 -2.118 -14.474 1.00 0.00 C ATOM 807 CG ARG A 51 2.700 -1.890 -14.696 1.00 0.00 C ATOM 808 CD ARG A 51 2.407 -1.490 -16.133 1.00 0.00 C ATOM 809 NE ARG A 51 2.260 -2.651 -17.006 1.00 0.00 N ATOM 810 CZ ARG A 51 1.192 -3.441 -17.005 1.00 0.00 C ATOM 811 NH1 ARG A 51 0.182 -3.194 -16.183 1.00 0.00 N ATOM 812 NH2 ARG A 51 1.132 -4.479 -17.829 1.00 0.00 N ATOM 0 H ARG A 51 3.420 -3.572 -12.605 1.00 0.00 H new ATOM 0 HA ARG A 51 5.718 -1.887 -12.983 1.00 0.00 H new ATOM 0 HB2 ARG A 51 4.750 -1.441 -15.117 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.440 -3.133 -14.781 1.00 0.00 H new ATOM 0 HG2 ARG A 51 2.151 -2.799 -14.451 1.00 0.00 H new ATOM 0 HG3 ARG A 51 2.345 -1.111 -14.021 1.00 0.00 H new ATOM 0 HD2 ARG A 51 1.494 -0.895 -16.165 1.00 0.00 H new ATOM 0 HD3 ARG A 51 3.213 -0.857 -16.504 1.00 0.00 H new ATOM 0 HE ARG A 51 3.019 -2.867 -17.652 1.00 0.00 H new ATOM 0 HH11 ARG A 51 0.224 -2.396 -15.549 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -0.637 -3.802 -16.184 1.00 0.00 H new ATOM 0 HH21 ARG A 51 1.906 -4.671 -18.464 1.00 0.00 H new ATOM 0 HH22 ARG A 51 0.311 -5.085 -17.827 1.00 0.00 H new ATOM 826 N GLN A 52 2.962 -0.633 -11.810 1.00 0.00 N ATOM 827 CA GLN A 52 2.348 0.569 -11.259 1.00 0.00 C ATOM 828 C GLN A 52 3.194 1.143 -10.128 1.00 0.00 C ATOM 829 O GLN A 52 3.300 2.360 -9.975 1.00 0.00 O ATOM 830 CB GLN A 52 0.938 0.259 -10.751 1.00 0.00 C ATOM 831 CG GLN A 52 -0.013 1.441 -10.839 1.00 0.00 C ATOM 832 CD GLN A 52 0.033 2.321 -9.606 1.00 0.00 C ATOM 833 OE1 GLN A 52 1.091 2.514 -9.006 1.00 0.00 O ATOM 834 NE2 GLN A 52 -1.117 2.862 -9.220 1.00 0.00 N ATOM 0 H GLN A 52 2.451 -1.495 -11.617 1.00 0.00 H new ATOM 0 HA GLN A 52 2.285 1.312 -12.054 1.00 0.00 H new ATOM 0 HB2 GLN A 52 0.528 -0.571 -11.327 1.00 0.00 H new ATOM 0 HB3 GLN A 52 0.999 -0.072 -9.714 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.236 2.038 -11.716 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -1.030 1.074 -10.981 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -1.970 2.676 -9.747 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -1.147 3.464 -8.397 1.00 0.00 H new ATOM 843 N TYR A 53 3.793 0.260 -9.337 1.00 0.00 N ATOM 844 CA TYR A 53 4.628 0.680 -8.218 1.00 0.00 C ATOM 845 C TYR A 53 5.852 1.447 -8.708 1.00 0.00 C ATOM 846 O TYR A 53 5.990 2.644 -8.458 1.00 0.00 O ATOM 847 CB TYR A 53 5.068 -0.535 -7.399 1.00 0.00 C ATOM 848 CG TYR A 53 5.979 -0.189 -6.243 1.00 0.00 C ATOM 849 CD1 TYR A 53 5.660 0.841 -5.366 1.00 0.00 C ATOM 850 CD2 TYR A 53 7.160 -0.890 -6.029 1.00 0.00 C ATOM 851 CE1 TYR A 53 6.490 1.161 -4.309 1.00 0.00 C ATOM 852 CE2 TYR A 53 7.995 -0.577 -4.974 1.00 0.00 C ATOM 853 CZ TYR A 53 7.656 0.449 -4.117 1.00 0.00 C ATOM 854 OH TYR A 53 8.485 0.765 -3.065 1.00 0.00 O ATOM 0 H TYR A 53 3.716 -0.751 -9.450 1.00 0.00 H new ATOM 0 HA TYR A 53 4.037 1.342 -7.586 1.00 0.00 H new ATOM 0 HB2 TYR A 53 4.184 -1.043 -7.014 1.00 0.00 H new ATOM 0 HB3 TYR A 53 5.579 -1.239 -8.055 1.00 0.00 H new ATOM 0 HD1 TYR A 53 4.748 1.401 -5.513 1.00 0.00 H new ATOM 0 HD2 TYR A 53 7.429 -1.693 -6.699 1.00 0.00 H new ATOM 0 HE1 TYR A 53 6.227 1.964 -3.637 1.00 0.00 H new ATOM 0 HE2 TYR A 53 8.908 -1.133 -4.821 1.00 0.00 H new ATOM 0 HH TYR A 53 9.263 0.168 -3.071 1.00 0.00 H new ATOM 864 N PHE A 54 6.739 0.747 -9.409 1.00 0.00 N ATOM 865 CA PHE A 54 7.952 1.361 -9.936 1.00 0.00 C ATOM 866 C PHE A 54 7.684 2.791 -10.396 1.00 0.00 C ATOM 867 O PHE A 54 8.569 3.645 -10.355 1.00 0.00 O ATOM 868 CB PHE A 54 8.504 0.534 -11.099 1.00 0.00 C ATOM 869 CG PHE A 54 9.036 -0.807 -10.682 1.00 0.00 C ATOM 870 CD1 PHE A 54 10.101 -0.901 -9.800 1.00 0.00 C ATOM 871 CD2 PHE A 54 8.472 -1.974 -11.172 1.00 0.00 C ATOM 872 CE1 PHE A 54 10.593 -2.134 -9.414 1.00 0.00 C ATOM 873 CE2 PHE A 54 8.960 -3.209 -10.789 1.00 0.00 C ATOM 874 CZ PHE A 54 10.022 -3.289 -9.910 1.00 0.00 C ATOM 0 H PHE A 54 6.640 -0.245 -9.625 1.00 0.00 H new ATOM 0 HA PHE A 54 8.691 1.389 -9.136 1.00 0.00 H new ATOM 0 HB2 PHE A 54 7.716 0.389 -11.838 1.00 0.00 H new ATOM 0 HB3 PHE A 54 9.300 1.096 -11.588 1.00 0.00 H new ATOM 0 HD1 PHE A 54 10.552 -0.001 -9.410 1.00 0.00 H new ATOM 0 HD2 PHE A 54 7.642 -1.918 -11.861 1.00 0.00 H new ATOM 0 HE1 PHE A 54 11.423 -2.194 -8.725 1.00 0.00 H new ATOM 0 HE2 PHE A 54 8.511 -4.111 -11.177 1.00 0.00 H new ATOM 0 HZ PHE A 54 10.405 -4.253 -9.611 1.00 0.00 H new