USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=11 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 -65:sc= 0.141 USER MOD Set 1.2: A 45 GLN : amide:sc= 0.298 K(o=0.44,f=-6.4!) USER MOD Set 2.1: A 22 GLN : amide:sc= -0.142 X(o=-0.51,f=-0.41) USER MOD Set 2.2: A 26 LYS NZ :NH3+ -115:sc= -0.369 (180deg=-1.97!) 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 32 THR OG1 : rot 180:sc= 0.0196 USER MOD Single : A 33 LYS NZ :NH3+ -123:sc= -0.0303 (180deg=-0.666) USER MOD Single : A 35 SER OG : rot -140:sc= -0.113 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot -125:sc= 0.118 USER MOD Single : A 47 LYS NZ :NH3+ 165:sc=-0.00103 (180deg=-0.132) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot -85:sc= 0.0098 USER MOD Single : A 52 GLN : amide:sc= -0.113 K(o=-0.11,f=-0.85) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 136 N TRP A 12 -4.739 -0.279 -3.297 1.00 0.00 N ATOM 137 CA TRP A 12 -3.952 -1.165 -2.445 1.00 0.00 C ATOM 138 C TRP A 12 -3.806 -0.584 -1.043 1.00 0.00 C ATOM 139 O TRP A 12 -4.010 0.612 -0.831 1.00 0.00 O ATOM 140 CB TRP A 12 -2.571 -1.402 -3.059 1.00 0.00 C ATOM 141 CG TRP A 12 -2.576 -2.424 -4.156 1.00 0.00 C ATOM 142 CD1 TRP A 12 -3.469 -2.517 -5.185 1.00 0.00 C ATOM 143 CD2 TRP A 12 -1.645 -3.497 -4.330 1.00 0.00 C ATOM 144 NE1 TRP A 12 -3.149 -3.584 -5.989 1.00 0.00 N ATOM 145 CE2 TRP A 12 -2.034 -4.201 -5.487 1.00 0.00 C ATOM 146 CE3 TRP A 12 -0.520 -3.931 -3.624 1.00 0.00 C ATOM 147 CZ2 TRP A 12 -1.337 -5.314 -5.949 1.00 0.00 C ATOM 148 CZ3 TRP A 12 0.170 -5.036 -4.084 1.00 0.00 C ATOM 149 CH2 TRP A 12 -0.239 -5.717 -5.238 1.00 0.00 C ATOM 0 HA TRP A 12 -4.477 -2.117 -2.370 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -2.189 -0.460 -3.452 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -1.883 -1.723 -2.276 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -4.304 -1.850 -5.343 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.659 -3.870 -6.825 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -0.196 -3.412 -2.734 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -1.652 -5.841 -6.838 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 1.040 -5.381 -3.545 1.00 0.00 H new ATOM 0 HH2 TRP A 12 0.323 -6.576 -5.573 1.00 0.00 H new ATOM 160 N THR A 13 -3.452 -1.438 -0.088 1.00 0.00 N ATOM 161 CA THR A 13 -3.280 -1.009 1.295 1.00 0.00 C ATOM 162 C THR A 13 -1.847 -1.232 1.765 1.00 0.00 C ATOM 163 O THR A 13 -1.169 -2.150 1.304 1.00 0.00 O ATOM 164 CB THR A 13 -4.241 -1.757 2.238 1.00 0.00 C ATOM 165 OG1 THR A 13 -4.166 -3.166 1.997 1.00 0.00 O ATOM 166 CG2 THR A 13 -5.672 -1.279 2.044 1.00 0.00 C ATOM 0 H THR A 13 -3.279 -2.431 -0.247 1.00 0.00 H new ATOM 0 HA THR A 13 -3.508 0.056 1.327 1.00 0.00 H new ATOM 0 HB THR A 13 -3.942 -1.548 3.265 1.00 0.00 H new ATOM 0 HG1 THR A 13 -4.779 -3.634 2.602 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.332 -1.822 2.721 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.731 -0.212 2.258 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.980 -1.460 1.014 1.00 0.00 H new ATOM 174 N ILE A 14 -1.394 -0.388 2.686 1.00 0.00 N ATOM 175 CA ILE A 14 -0.042 -0.496 3.219 1.00 0.00 C ATOM 176 C ILE A 14 0.325 -1.949 3.501 1.00 0.00 C ATOM 177 O ILE A 14 1.302 -2.468 2.963 1.00 0.00 O ATOM 178 CB ILE A 14 0.119 0.322 4.514 1.00 0.00 C ATOM 179 CG1 ILE A 14 -0.183 1.799 4.251 1.00 0.00 C ATOM 180 CG2 ILE A 14 1.523 0.156 5.075 1.00 0.00 C ATOM 181 CD1 ILE A 14 -0.463 2.592 5.509 1.00 0.00 C ATOM 0 H ILE A 14 -1.943 0.377 3.078 1.00 0.00 H new ATOM 0 HA ILE A 14 0.629 -0.096 2.459 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.592 -0.050 5.251 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.663 2.247 3.729 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.043 1.873 3.586 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.621 0.740 5.990 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.705 -0.896 5.295 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.251 0.505 4.343 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -0.669 3.630 5.247 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.327 2.169 6.021 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.405 2.549 6.167 1.00 0.00 H new ATOM 193 N GLU A 15 -0.468 -2.600 4.347 1.00 0.00 N ATOM 194 CA GLU A 15 -0.227 -3.995 4.699 1.00 0.00 C ATOM 195 C GLU A 15 0.119 -4.816 3.460 1.00 0.00 C ATOM 196 O GLU A 15 0.993 -5.681 3.501 1.00 0.00 O ATOM 197 CB GLU A 15 -1.455 -4.588 5.391 1.00 0.00 C ATOM 198 CG GLU A 15 -1.354 -6.085 5.633 1.00 0.00 C ATOM 199 CD GLU A 15 -0.678 -6.419 6.949 1.00 0.00 C ATOM 200 OE1 GLU A 15 0.058 -5.557 7.474 1.00 0.00 O ATOM 201 OE2 GLU A 15 -0.885 -7.543 7.454 1.00 0.00 O ATOM 0 H GLU A 15 -1.282 -2.184 4.801 1.00 0.00 H new ATOM 0 HA GLU A 15 0.620 -4.030 5.385 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.603 -4.083 6.346 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.337 -4.385 4.784 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.354 -6.519 5.622 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.798 -6.545 4.816 1.00 0.00 H new ATOM 208 N GLU A 16 -0.575 -4.539 2.360 1.00 0.00 N ATOM 209 CA GLU A 16 -0.342 -5.254 1.111 1.00 0.00 C ATOM 210 C GLU A 16 0.950 -4.785 0.448 1.00 0.00 C ATOM 211 O GLU A 16 1.748 -5.594 -0.025 1.00 0.00 O ATOM 212 CB GLU A 16 -1.520 -5.052 0.155 1.00 0.00 C ATOM 213 CG GLU A 16 -2.742 -5.881 0.512 1.00 0.00 C ATOM 214 CD GLU A 16 -3.896 -5.663 -0.447 1.00 0.00 C ATOM 215 OE1 GLU A 16 -4.136 -4.499 -0.830 1.00 0.00 O ATOM 216 OE2 GLU A 16 -4.559 -6.655 -0.815 1.00 0.00 O ATOM 0 H GLU A 16 -1.302 -3.825 2.309 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.247 -6.315 1.342 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.796 -3.997 0.149 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.203 -5.304 -0.857 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.472 -6.937 0.515 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.063 -5.631 1.523 1.00 0.00 H new ATOM 223 N LYS A 17 1.150 -3.471 0.419 1.00 0.00 N ATOM 224 CA LYS A 17 2.345 -2.892 -0.184 1.00 0.00 C ATOM 225 C LYS A 17 3.606 -3.429 0.484 1.00 0.00 C ATOM 226 O LYS A 17 4.604 -3.700 -0.182 1.00 0.00 O ATOM 227 CB LYS A 17 2.307 -1.366 -0.075 1.00 0.00 C ATOM 228 CG LYS A 17 1.609 -0.690 -1.242 1.00 0.00 C ATOM 229 CD LYS A 17 1.268 0.757 -0.926 1.00 0.00 C ATOM 230 CE LYS A 17 -0.107 0.879 -0.287 1.00 0.00 C ATOM 231 NZ LYS A 17 -0.199 2.066 0.608 1.00 0.00 N ATOM 0 H LYS A 17 0.500 -2.787 0.806 1.00 0.00 H new ATOM 0 HA LYS A 17 2.365 -3.175 -1.236 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.801 -1.089 0.850 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.328 -0.990 -0.006 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.250 -0.730 -2.123 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.697 -1.235 -1.487 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.020 1.171 -0.255 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.298 1.347 -1.842 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.865 0.953 -1.067 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.324 -0.024 0.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.151 2.114 1.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.507 1.984 1.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.017 2.930 0.058 1.00 0.00 H new ATOM 245 N GLU A 18 3.553 -3.581 1.804 1.00 0.00 N ATOM 246 CA GLU A 18 4.692 -4.087 2.561 1.00 0.00 C ATOM 247 C GLU A 18 4.937 -5.562 2.255 1.00 0.00 C ATOM 248 O GLU A 18 6.080 -6.018 2.215 1.00 0.00 O ATOM 249 CB GLU A 18 4.461 -3.897 4.061 1.00 0.00 C ATOM 250 CG GLU A 18 3.247 -4.644 4.589 1.00 0.00 C ATOM 251 CD GLU A 18 3.309 -4.871 6.087 1.00 0.00 C ATOM 252 OE1 GLU A 18 4.413 -5.144 6.602 1.00 0.00 O ATOM 253 OE2 GLU A 18 2.251 -4.776 6.745 1.00 0.00 O ATOM 0 H GLU A 18 2.734 -3.361 2.371 1.00 0.00 H new ATOM 0 HA GLU A 18 5.574 -3.521 2.262 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.346 -4.231 4.602 1.00 0.00 H new ATOM 0 HB3 GLU A 18 4.342 -2.834 4.270 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.345 -4.081 4.347 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.168 -5.606 4.082 1.00 0.00 H new ATOM 260 N LEU A 19 3.855 -6.303 2.041 1.00 0.00 N ATOM 261 CA LEU A 19 3.951 -7.727 1.740 1.00 0.00 C ATOM 262 C LEU A 19 4.481 -7.950 0.327 1.00 0.00 C ATOM 263 O LEU A 19 5.375 -8.768 0.110 1.00 0.00 O ATOM 264 CB LEU A 19 2.583 -8.394 1.895 1.00 0.00 C ATOM 265 CG LEU A 19 2.175 -8.765 3.321 1.00 0.00 C ATOM 266 CD1 LEU A 19 0.728 -9.231 3.358 1.00 0.00 C ATOM 267 CD2 LEU A 19 3.098 -9.840 3.877 1.00 0.00 C ATOM 0 H LEU A 19 2.902 -5.941 2.070 1.00 0.00 H new ATOM 0 HA LEU A 19 4.650 -8.176 2.446 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.826 -7.725 1.484 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.572 -9.299 1.288 1.00 0.00 H new ATOM 0 HG LEU A 19 2.265 -7.877 3.947 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.455 -9.491 4.381 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.079 -8.431 3.001 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.611 -10.106 2.718 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.793 -10.092 4.893 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.040 -10.729 3.250 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.123 -9.470 3.887 1.00 0.00 H new ATOM 279 N PHE A 20 3.925 -7.215 -0.631 1.00 0.00 N ATOM 280 CA PHE A 20 4.343 -7.332 -2.023 1.00 0.00 C ATOM 281 C PHE A 20 5.858 -7.203 -2.149 1.00 0.00 C ATOM 282 O PHE A 20 6.508 -8.021 -2.799 1.00 0.00 O ATOM 283 CB PHE A 20 3.656 -6.263 -2.875 1.00 0.00 C ATOM 284 CG PHE A 20 4.364 -5.981 -4.169 1.00 0.00 C ATOM 285 CD1 PHE A 20 5.491 -5.175 -4.197 1.00 0.00 C ATOM 286 CD2 PHE A 20 3.903 -6.522 -5.359 1.00 0.00 C ATOM 287 CE1 PHE A 20 6.146 -4.914 -5.386 1.00 0.00 C ATOM 288 CE2 PHE A 20 4.553 -6.265 -6.551 1.00 0.00 C ATOM 289 CZ PHE A 20 5.675 -5.459 -6.565 1.00 0.00 C ATOM 0 H PHE A 20 3.184 -6.533 -0.469 1.00 0.00 H new ATOM 0 HA PHE A 20 4.049 -8.318 -2.383 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.636 -6.582 -3.090 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.587 -5.340 -2.299 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.862 -4.745 -3.278 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.026 -7.152 -5.355 1.00 0.00 H new ATOM 0 HE1 PHE A 20 7.024 -4.285 -5.393 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.184 -6.694 -7.471 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.183 -5.255 -7.496 1.00 0.00 H new ATOM 299 N GLU A 21 6.412 -6.170 -1.522 1.00 0.00 N ATOM 300 CA GLU A 21 7.850 -5.933 -1.566 1.00 0.00 C ATOM 301 C GLU A 21 8.610 -7.077 -0.900 1.00 0.00 C ATOM 302 O GLU A 21 9.501 -7.676 -1.501 1.00 0.00 O ATOM 303 CB GLU A 21 8.193 -4.610 -0.878 1.00 0.00 C ATOM 304 CG GLU A 21 8.171 -3.414 -1.814 1.00 0.00 C ATOM 305 CD GLU A 21 9.495 -3.203 -2.522 1.00 0.00 C ATOM 306 OE1 GLU A 21 10.361 -2.499 -1.962 1.00 0.00 O ATOM 307 OE2 GLU A 21 9.665 -3.741 -3.636 1.00 0.00 O ATOM 0 H GLU A 21 5.887 -5.485 -0.978 1.00 0.00 H new ATOM 0 HA GLU A 21 8.152 -5.879 -2.612 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.486 -4.438 -0.066 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.182 -4.690 -0.428 1.00 0.00 H new ATOM 0 HG2 GLU A 21 7.385 -3.552 -2.556 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.920 -2.518 -1.247 1.00 0.00 H new ATOM 314 N GLN A 22 8.251 -7.373 0.345 1.00 0.00 N ATOM 315 CA GLN A 22 8.899 -8.443 1.093 1.00 0.00 C ATOM 316 C GLN A 22 9.158 -9.652 0.200 1.00 0.00 C ATOM 317 O GLN A 22 10.293 -10.108 0.068 1.00 0.00 O ATOM 318 CB GLN A 22 8.038 -8.852 2.289 1.00 0.00 C ATOM 319 CG GLN A 22 8.837 -9.445 3.439 1.00 0.00 C ATOM 320 CD GLN A 22 8.030 -10.429 4.264 1.00 0.00 C ATOM 321 OE1 GLN A 22 7.804 -10.219 5.456 1.00 0.00 O ATOM 322 NE2 GLN A 22 7.590 -11.510 3.632 1.00 0.00 N ATOM 0 H GLN A 22 7.515 -6.887 0.857 1.00 0.00 H new ATOM 0 HA GLN A 22 9.857 -8.070 1.455 1.00 0.00 H new ATOM 0 HB2 GLN A 22 7.492 -7.980 2.648 1.00 0.00 H new ATOM 0 HB3 GLN A 22 7.296 -9.579 1.960 1.00 0.00 H new ATOM 0 HG2 GLN A 22 9.719 -9.947 3.042 1.00 0.00 H new ATOM 0 HG3 GLN A 22 9.191 -8.640 4.084 1.00 0.00 H new ATOM 0 HE21 GLN A 22 7.801 -11.644 2.643 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.041 -12.207 4.135 1.00 0.00 H new ATOM 331 N GLY A 23 8.096 -10.168 -0.411 1.00 0.00 N ATOM 332 CA GLY A 23 8.229 -11.320 -1.284 1.00 0.00 C ATOM 333 C GLY A 23 8.902 -10.978 -2.597 1.00 0.00 C ATOM 334 O GLY A 23 9.541 -11.829 -3.217 1.00 0.00 O ATOM 0 H GLY A 23 7.146 -9.809 -0.317 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.805 -12.093 -0.775 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.242 -11.737 -1.483 1.00 0.00 H new ATOM 338 N LEU A 24 8.759 -9.728 -3.026 1.00 0.00 N ATOM 339 CA LEU A 24 9.358 -9.275 -4.276 1.00 0.00 C ATOM 340 C LEU A 24 10.881 -9.335 -4.204 1.00 0.00 C ATOM 341 O LEU A 24 11.548 -9.627 -5.196 1.00 0.00 O ATOM 342 CB LEU A 24 8.907 -7.848 -4.593 1.00 0.00 C ATOM 343 CG LEU A 24 9.397 -7.267 -5.920 1.00 0.00 C ATOM 344 CD1 LEU A 24 8.503 -7.719 -7.063 1.00 0.00 C ATOM 345 CD2 LEU A 24 9.450 -5.748 -5.850 1.00 0.00 C ATOM 0 H LEU A 24 8.233 -9.011 -2.526 1.00 0.00 H new ATOM 0 HA LEU A 24 9.024 -9.941 -5.072 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.817 -7.824 -4.589 1.00 0.00 H new ATOM 0 HB3 LEU A 24 9.243 -7.195 -3.788 1.00 0.00 H new ATOM 0 HG LEU A 24 10.405 -7.637 -6.107 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.867 -7.296 -7.999 1.00 0.00 H new ATOM 0 HD12 LEU A 24 8.517 -8.807 -7.127 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.483 -7.379 -6.884 1.00 0.00 H new ATOM 0 HD21 LEU A 24 9.801 -5.352 -6.803 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.454 -5.358 -5.640 1.00 0.00 H new ATOM 0 HD23 LEU A 24 10.133 -5.444 -5.057 1.00 0.00 H new ATOM 357 N ALA A 25 11.423 -9.058 -3.023 1.00 0.00 N ATOM 358 CA ALA A 25 12.867 -9.084 -2.821 1.00 0.00 C ATOM 359 C ALA A 25 13.351 -10.495 -2.503 1.00 0.00 C ATOM 360 O ALA A 25 14.440 -10.896 -2.912 1.00 0.00 O ATOM 361 CB ALA A 25 13.261 -8.125 -1.707 1.00 0.00 C ATOM 0 H ALA A 25 10.885 -8.813 -2.192 1.00 0.00 H new ATOM 0 HA ALA A 25 13.345 -8.764 -3.747 1.00 0.00 H new ATOM 0 HB1 ALA A 25 14.342 -8.154 -1.567 1.00 0.00 H new ATOM 0 HB2 ALA A 25 12.957 -7.113 -1.974 1.00 0.00 H new ATOM 0 HB3 ALA A 25 12.767 -8.420 -0.781 1.00 0.00 H new ATOM 367 N LYS A 26 12.534 -11.244 -1.770 1.00 0.00 N ATOM 368 CA LYS A 26 12.878 -12.611 -1.396 1.00 0.00 C ATOM 369 C LYS A 26 12.711 -13.557 -2.581 1.00 0.00 C ATOM 370 O LYS A 26 13.674 -14.177 -3.033 1.00 0.00 O ATOM 371 CB LYS A 26 12.004 -13.078 -0.230 1.00 0.00 C ATOM 372 CG LYS A 26 12.654 -14.152 0.624 1.00 0.00 C ATOM 373 CD LYS A 26 11.635 -14.857 1.504 1.00 0.00 C ATOM 374 CE LYS A 26 11.206 -13.982 2.672 1.00 0.00 C ATOM 375 NZ LYS A 26 10.150 -13.010 2.277 1.00 0.00 N ATOM 0 H LYS A 26 11.629 -10.927 -1.423 1.00 0.00 H new ATOM 0 HA LYS A 26 13.923 -12.625 -1.087 1.00 0.00 H new ATOM 0 HB2 LYS A 26 11.764 -12.221 0.399 1.00 0.00 H new ATOM 0 HB3 LYS A 26 11.061 -13.459 -0.623 1.00 0.00 H new ATOM 0 HG2 LYS A 26 13.147 -14.881 -0.019 1.00 0.00 H new ATOM 0 HG3 LYS A 26 13.427 -13.704 1.248 1.00 0.00 H new ATOM 0 HD2 LYS A 26 10.762 -15.125 0.909 1.00 0.00 H new ATOM 0 HD3 LYS A 26 12.060 -15.787 1.882 1.00 0.00 H new ATOM 0 HE2 LYS A 26 10.836 -14.612 3.481 1.00 0.00 H new ATOM 0 HE3 LYS A 26 12.071 -13.442 3.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 10.522 -12.042 2.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 9.863 -13.190 1.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 9.327 -13.118 2.904 1.00 0.00 H new ATOM 389 N PHE A 27 11.484 -13.661 -3.081 1.00 0.00 N ATOM 390 CA PHE A 27 11.192 -14.531 -4.214 1.00 0.00 C ATOM 391 C PHE A 27 11.655 -13.896 -5.522 1.00 0.00 C ATOM 392 O PHE A 27 11.994 -14.592 -6.478 1.00 0.00 O ATOM 393 CB PHE A 27 9.693 -14.829 -4.282 1.00 0.00 C ATOM 394 CG PHE A 27 9.197 -15.674 -3.144 1.00 0.00 C ATOM 395 CD1 PHE A 27 9.785 -16.897 -2.864 1.00 0.00 C ATOM 396 CD2 PHE A 27 8.144 -15.245 -2.352 1.00 0.00 C ATOM 397 CE1 PHE A 27 9.331 -17.677 -1.818 1.00 0.00 C ATOM 398 CE2 PHE A 27 7.685 -16.020 -1.304 1.00 0.00 C ATOM 399 CZ PHE A 27 8.280 -17.238 -1.036 1.00 0.00 C ATOM 0 H PHE A 27 10.676 -13.154 -2.719 1.00 0.00 H new ATOM 0 HA PHE A 27 11.736 -15.465 -4.072 1.00 0.00 H new ATOM 0 HB2 PHE A 27 9.144 -13.888 -4.291 1.00 0.00 H new ATOM 0 HB3 PHE A 27 9.474 -15.335 -5.222 1.00 0.00 H new ATOM 0 HD1 PHE A 27 10.608 -17.245 -3.471 1.00 0.00 H new ATOM 0 HD2 PHE A 27 7.676 -14.293 -2.556 1.00 0.00 H new ATOM 0 HE1 PHE A 27 9.797 -18.629 -1.612 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.863 -15.674 -0.695 1.00 0.00 H new ATOM 0 HZ PHE A 27 7.924 -17.846 -0.217 1.00 0.00 H new ATOM 409 N GLY A 28 11.667 -12.566 -5.555 1.00 0.00 N ATOM 410 CA GLY A 28 12.089 -11.858 -6.750 1.00 0.00 C ATOM 411 C GLY A 28 10.926 -11.238 -7.498 1.00 0.00 C ATOM 412 O GLY A 28 10.065 -10.594 -6.897 1.00 0.00 O ATOM 0 H GLY A 28 11.392 -11.967 -4.776 1.00 0.00 H new ATOM 0 HA2 GLY A 28 12.798 -11.077 -6.475 1.00 0.00 H new ATOM 0 HA3 GLY A 28 12.615 -12.547 -7.410 1.00 0.00 H new ATOM 416 N ARG A 29 10.900 -11.429 -8.812 1.00 0.00 N ATOM 417 CA ARG A 29 9.836 -10.881 -9.644 1.00 0.00 C ATOM 418 C ARG A 29 8.754 -11.926 -9.901 1.00 0.00 C ATOM 419 O ARG A 29 8.063 -11.881 -10.920 1.00 0.00 O ATOM 420 CB ARG A 29 10.404 -10.381 -10.973 1.00 0.00 C ATOM 421 CG ARG A 29 11.035 -9.001 -10.885 1.00 0.00 C ATOM 422 CD ARG A 29 11.087 -8.325 -12.246 1.00 0.00 C ATOM 423 NE ARG A 29 9.795 -7.760 -12.627 1.00 0.00 N ATOM 424 CZ ARG A 29 9.587 -7.098 -13.759 1.00 0.00 C ATOM 425 NH1 ARG A 29 10.581 -6.919 -14.619 1.00 0.00 N ATOM 426 NH2 ARG A 29 8.382 -6.614 -14.035 1.00 0.00 N ATOM 0 H ARG A 29 11.604 -11.960 -9.324 1.00 0.00 H new ATOM 0 HA ARG A 29 9.388 -10.043 -9.111 1.00 0.00 H new ATOM 0 HB2 ARG A 29 11.151 -11.091 -11.329 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.605 -10.359 -11.715 1.00 0.00 H new ATOM 0 HG2 ARG A 29 10.465 -8.383 -10.192 1.00 0.00 H new ATOM 0 HG3 ARG A 29 12.044 -9.086 -10.481 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.837 -7.535 -12.230 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.402 -9.048 -12.998 1.00 0.00 H new ATOM 0 HE ARG A 29 9.009 -7.881 -11.988 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.508 -7.290 -14.411 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.418 -6.410 -15.488 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.615 -6.750 -13.377 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.224 -6.106 -14.905 1.00 0.00 H new ATOM 440 N ARG A 30 8.614 -12.866 -8.973 1.00 0.00 N ATOM 441 CA ARG A 30 7.618 -13.924 -9.100 1.00 0.00 C ATOM 442 C ARG A 30 6.246 -13.436 -8.644 1.00 0.00 C ATOM 443 O ARG A 30 6.021 -13.207 -7.456 1.00 0.00 O ATOM 444 CB ARG A 30 8.035 -15.147 -8.281 1.00 0.00 C ATOM 445 CG ARG A 30 8.988 -16.076 -9.016 1.00 0.00 C ATOM 446 CD ARG A 30 10.414 -15.549 -8.984 1.00 0.00 C ATOM 447 NE ARG A 30 11.218 -16.079 -10.082 1.00 0.00 N ATOM 448 CZ ARG A 30 12.512 -15.822 -10.236 1.00 0.00 C ATOM 449 NH1 ARG A 30 13.145 -15.047 -9.367 1.00 0.00 N ATOM 450 NH2 ARG A 30 13.175 -16.341 -11.261 1.00 0.00 N ATOM 0 H ARG A 30 9.178 -12.917 -8.124 1.00 0.00 H new ATOM 0 HA ARG A 30 7.554 -14.204 -10.151 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.508 -14.812 -7.358 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.143 -15.705 -7.998 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.955 -17.067 -8.562 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.663 -16.188 -10.050 1.00 0.00 H new ATOM 0 HD2 ARG A 30 10.399 -14.460 -9.038 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.878 -15.815 -8.034 1.00 0.00 H new ATOM 0 HE ARG A 30 10.761 -16.679 -10.768 1.00 0.00 H new ATOM 0 HH11 ARG A 30 12.638 -14.646 -8.578 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.139 -14.851 -9.488 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.691 -16.938 -11.932 1.00 0.00 H new ATOM 0 HH22 ARG A 30 14.169 -16.143 -11.378 1.00 0.00 H new ATOM 464 N TRP A 31 5.333 -13.280 -9.596 1.00 0.00 N ATOM 465 CA TRP A 31 3.983 -12.819 -9.292 1.00 0.00 C ATOM 466 C TRP A 31 3.123 -13.963 -8.767 1.00 0.00 C ATOM 467 O TRP A 31 2.231 -13.755 -7.943 1.00 0.00 O ATOM 468 CB TRP A 31 3.338 -12.209 -10.537 1.00 0.00 C ATOM 469 CG TRP A 31 4.288 -11.392 -11.359 1.00 0.00 C ATOM 470 CD1 TRP A 31 4.454 -11.444 -12.714 1.00 0.00 C ATOM 471 CD2 TRP A 31 5.205 -10.403 -10.879 1.00 0.00 C ATOM 472 NE1 TRP A 31 5.418 -10.546 -13.104 1.00 0.00 N ATOM 473 CE2 TRP A 31 5.894 -9.895 -11.998 1.00 0.00 C ATOM 474 CE3 TRP A 31 5.509 -9.895 -9.613 1.00 0.00 C ATOM 475 CZ2 TRP A 31 6.868 -8.906 -11.886 1.00 0.00 C ATOM 476 CZ3 TRP A 31 6.476 -8.914 -9.504 1.00 0.00 C ATOM 477 CH2 TRP A 31 7.145 -8.427 -10.634 1.00 0.00 C ATOM 0 H TRP A 31 5.503 -13.466 -10.584 1.00 0.00 H new ATOM 0 HA TRP A 31 4.052 -12.056 -8.517 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.930 -13.009 -11.155 1.00 0.00 H new ATOM 0 HB3 TRP A 31 2.500 -11.582 -10.233 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.908 -12.095 -13.381 1.00 0.00 H new ATOM 0 HE1 TRP A 31 5.729 -10.390 -14.063 1.00 0.00 H new ATOM 0 HE3 TRP A 31 4.997 -10.263 -8.736 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 7.386 -8.530 -12.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 6.720 -8.516 -8.530 1.00 0.00 H new ATOM 0 HH2 TRP A 31 7.894 -7.658 -10.515 1.00 0.00 H new ATOM 488 N THR A 32 3.396 -15.172 -9.247 1.00 0.00 N ATOM 489 CA THR A 32 2.646 -16.349 -8.826 1.00 0.00 C ATOM 490 C THR A 32 2.928 -16.688 -7.367 1.00 0.00 C ATOM 491 O THR A 32 2.108 -17.312 -6.694 1.00 0.00 O ATOM 492 CB THR A 32 2.983 -17.572 -9.700 1.00 0.00 C ATOM 493 OG1 THR A 32 4.395 -17.638 -9.927 1.00 0.00 O ATOM 494 CG2 THR A 32 2.253 -17.502 -11.033 1.00 0.00 C ATOM 0 H THR A 32 4.131 -15.362 -9.928 1.00 0.00 H new ATOM 0 HA THR A 32 1.589 -16.109 -8.942 1.00 0.00 H new ATOM 0 HB THR A 32 2.658 -18.469 -9.172 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.601 -18.419 -10.482 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.506 -18.376 -11.633 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.177 -17.481 -10.858 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.551 -16.598 -11.564 1.00 0.00 H new ATOM 502 N LYS A 33 4.093 -16.272 -6.883 1.00 0.00 N ATOM 503 CA LYS A 33 4.484 -16.530 -5.502 1.00 0.00 C ATOM 504 C LYS A 33 3.941 -15.449 -4.572 1.00 0.00 C ATOM 505 O LYS A 33 3.333 -15.750 -3.545 1.00 0.00 O ATOM 506 CB LYS A 33 6.008 -16.598 -5.386 1.00 0.00 C ATOM 507 CG LYS A 33 6.639 -17.660 -6.270 1.00 0.00 C ATOM 508 CD LYS A 33 6.727 -18.999 -5.558 1.00 0.00 C ATOM 509 CE LYS A 33 7.947 -19.069 -4.652 1.00 0.00 C ATOM 510 NZ LYS A 33 9.216 -18.931 -5.419 1.00 0.00 N ATOM 0 H LYS A 33 4.783 -15.754 -7.427 1.00 0.00 H new ATOM 0 HA LYS A 33 4.060 -17.489 -5.204 1.00 0.00 H new ATOM 0 HB2 LYS A 33 6.427 -15.626 -5.645 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.276 -16.795 -4.348 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.053 -17.770 -7.182 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.637 -17.340 -6.569 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.825 -19.159 -4.968 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.773 -19.802 -6.294 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.888 -18.280 -3.902 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.948 -20.018 -4.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.819 -19.761 -5.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.002 -18.865 -6.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.715 -18.071 -5.113 1.00 0.00 H new ATOM 524 N ILE A 34 4.163 -14.192 -4.940 1.00 0.00 N ATOM 525 CA ILE A 34 3.694 -13.068 -4.140 1.00 0.00 C ATOM 526 C ILE A 34 2.180 -13.113 -3.964 1.00 0.00 C ATOM 527 O ILE A 34 1.665 -12.885 -2.870 1.00 0.00 O ATOM 528 CB ILE A 34 4.085 -11.721 -4.777 1.00 0.00 C ATOM 529 CG1 ILE A 34 5.606 -11.618 -4.911 1.00 0.00 C ATOM 530 CG2 ILE A 34 3.541 -10.566 -3.950 1.00 0.00 C ATOM 531 CD1 ILE A 34 6.055 -10.580 -5.915 1.00 0.00 C ATOM 0 H ILE A 34 4.665 -13.926 -5.787 1.00 0.00 H new ATOM 0 HA ILE A 34 4.174 -13.153 -3.165 1.00 0.00 H new ATOM 0 HB ILE A 34 3.647 -11.666 -5.774 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.033 -11.378 -3.937 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.004 -12.590 -5.203 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.826 -9.621 -4.413 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.454 -10.633 -3.902 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.953 -10.615 -2.942 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.144 -10.562 -5.957 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.658 -10.830 -6.899 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.687 -9.599 -5.613 1.00 0.00 H new ATOM 543 N SER A 35 1.472 -13.411 -5.049 1.00 0.00 N ATOM 544 CA SER A 35 0.016 -13.484 -5.015 1.00 0.00 C ATOM 545 C SER A 35 -0.456 -14.405 -3.894 1.00 0.00 C ATOM 546 O SER A 35 -1.342 -14.052 -3.115 1.00 0.00 O ATOM 547 CB SER A 35 -0.522 -13.981 -6.358 1.00 0.00 C ATOM 548 OG SER A 35 -1.902 -14.293 -6.271 1.00 0.00 O ATOM 0 H SER A 35 1.883 -13.606 -5.962 1.00 0.00 H new ATOM 0 HA SER A 35 -0.369 -12.482 -4.825 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.366 -13.218 -7.121 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.035 -14.864 -6.672 1.00 0.00 H new ATOM 0 HG SER A 35 -2.086 -15.108 -6.783 1.00 0.00 H new ATOM 554 N LYS A 36 0.144 -15.589 -3.817 1.00 0.00 N ATOM 555 CA LYS A 36 -0.212 -16.562 -2.791 1.00 0.00 C ATOM 556 C LYS A 36 0.146 -16.044 -1.402 1.00 0.00 C ATOM 557 O LYS A 36 -0.633 -16.181 -0.458 1.00 0.00 O ATOM 558 CB LYS A 36 0.502 -17.891 -3.051 1.00 0.00 C ATOM 559 CG LYS A 36 -0.159 -18.737 -4.125 1.00 0.00 C ATOM 560 CD LYS A 36 0.254 -20.195 -4.019 1.00 0.00 C ATOM 561 CE LYS A 36 0.191 -20.892 -5.369 1.00 0.00 C ATOM 562 NZ LYS A 36 0.074 -22.370 -5.226 1.00 0.00 N ATOM 0 H LYS A 36 0.879 -15.897 -4.453 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.290 -16.720 -2.834 1.00 0.00 H new ATOM 0 HB2 LYS A 36 1.533 -17.689 -3.343 1.00 0.00 H new ATOM 0 HB3 LYS A 36 0.539 -18.461 -2.123 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.242 -18.657 -4.036 1.00 0.00 H new ATOM 0 HG3 LYS A 36 0.110 -18.352 -5.109 1.00 0.00 H new ATOM 0 HD2 LYS A 36 1.267 -20.259 -3.622 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -0.398 -20.708 -3.313 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.661 -20.513 -5.934 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.086 -20.653 -5.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.034 -22.808 -6.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 0.899 -22.735 -4.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -0.793 -22.600 -4.700 1.00 0.00 H new ATOM 576 N LEU A 37 1.327 -15.447 -1.284 1.00 0.00 N ATOM 577 CA LEU A 37 1.787 -14.906 -0.010 1.00 0.00 C ATOM 578 C LEU A 37 0.736 -13.985 0.602 1.00 0.00 C ATOM 579 O LEU A 37 0.294 -14.195 1.732 1.00 0.00 O ATOM 580 CB LEU A 37 3.100 -14.145 -0.201 1.00 0.00 C ATOM 581 CG LEU A 37 3.589 -13.338 1.003 1.00 0.00 C ATOM 582 CD1 LEU A 37 4.102 -14.264 2.094 1.00 0.00 C ATOM 583 CD2 LEU A 37 4.672 -12.356 0.581 1.00 0.00 C ATOM 0 H LEU A 37 1.983 -15.325 -2.055 1.00 0.00 H new ATOM 0 HA LEU A 37 1.954 -15.740 0.672 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.876 -14.861 -0.472 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.984 -13.466 -1.045 1.00 0.00 H new ATOM 0 HG LEU A 37 2.748 -12.772 1.403 1.00 0.00 H new ATOM 0 HD11 LEU A 37 4.445 -13.672 2.942 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.299 -14.927 2.416 1.00 0.00 H new ATOM 0 HD13 LEU A 37 4.930 -14.858 1.707 1.00 0.00 H new ATOM 0 HD21 LEU A 37 5.009 -11.790 1.450 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.514 -12.903 0.156 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.271 -11.670 -0.165 1.00 0.00 H new ATOM 595 N ILE A 38 0.339 -12.965 -0.153 1.00 0.00 N ATOM 596 CA ILE A 38 -0.662 -12.014 0.314 1.00 0.00 C ATOM 597 C ILE A 38 -2.029 -12.676 0.448 1.00 0.00 C ATOM 598 O ILE A 38 -2.688 -12.560 1.480 1.00 0.00 O ATOM 599 CB ILE A 38 -0.779 -10.808 -0.637 1.00 0.00 C ATOM 600 CG1 ILE A 38 0.578 -10.117 -0.788 1.00 0.00 C ATOM 601 CG2 ILE A 38 -1.825 -9.829 -0.124 1.00 0.00 C ATOM 602 CD1 ILE A 38 0.676 -9.242 -2.018 1.00 0.00 C ATOM 0 H ILE A 38 0.695 -12.777 -1.090 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.333 -11.664 1.293 1.00 0.00 H new ATOM 0 HB ILE A 38 -1.094 -11.165 -1.617 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.768 -9.509 0.097 1.00 0.00 H new ATOM 0 HG13 ILE A 38 1.360 -10.875 -0.828 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.896 -8.982 -0.806 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.792 -10.328 -0.063 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -1.537 -9.474 0.866 1.00 0.00 H new ATOM 0 HD11 ILE A 38 1.664 -8.784 -2.061 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.518 -9.849 -2.910 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.084 -8.462 -1.971 1.00 0.00 H new ATOM 614 N GLY A 39 -2.448 -13.374 -0.604 1.00 0.00 N ATOM 615 CA GLY A 39 -3.734 -14.047 -0.583 1.00 0.00 C ATOM 616 C GLY A 39 -4.880 -13.117 -0.930 1.00 0.00 C ATOM 617 O GLY A 39 -5.797 -13.497 -1.657 1.00 0.00 O ATOM 0 H GLY A 39 -1.920 -13.485 -1.470 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.718 -14.878 -1.289 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.902 -14.472 0.406 1.00 0.00 H new ATOM 621 N SER A 40 -4.829 -11.896 -0.407 1.00 0.00 N ATOM 622 CA SER A 40 -5.874 -10.912 -0.661 1.00 0.00 C ATOM 623 C SER A 40 -5.937 -10.557 -2.144 1.00 0.00 C ATOM 624 O SER A 40 -7.019 -10.392 -2.708 1.00 0.00 O ATOM 625 CB SER A 40 -5.626 -9.649 0.167 1.00 0.00 C ATOM 626 OG SER A 40 -6.692 -8.726 0.020 1.00 0.00 O ATOM 0 H SER A 40 -4.075 -11.565 0.195 1.00 0.00 H new ATOM 0 HA SER A 40 -6.829 -11.348 -0.369 1.00 0.00 H new ATOM 0 HB2 SER A 40 -5.514 -9.915 1.218 1.00 0.00 H new ATOM 0 HB3 SER A 40 -4.691 -9.183 -0.145 1.00 0.00 H new ATOM 0 HG SER A 40 -6.337 -7.859 -0.268 1.00 0.00 H new ATOM 632 N ARG A 41 -4.770 -10.442 -2.768 1.00 0.00 N ATOM 633 CA ARG A 41 -4.692 -10.106 -4.185 1.00 0.00 C ATOM 634 C ARG A 41 -4.479 -11.359 -5.030 1.00 0.00 C ATOM 635 O ARG A 41 -4.252 -12.447 -4.501 1.00 0.00 O ATOM 636 CB ARG A 41 -3.556 -9.111 -4.433 1.00 0.00 C ATOM 637 CG ARG A 41 -3.791 -7.749 -3.801 1.00 0.00 C ATOM 638 CD ARG A 41 -4.850 -6.960 -4.555 1.00 0.00 C ATOM 639 NE ARG A 41 -5.360 -5.839 -3.770 1.00 0.00 N ATOM 640 CZ ARG A 41 -6.203 -4.931 -4.247 1.00 0.00 C ATOM 641 NH1 ARG A 41 -6.630 -5.011 -5.500 1.00 0.00 N ATOM 642 NH2 ARG A 41 -6.622 -3.940 -3.471 1.00 0.00 N ATOM 0 H ARG A 41 -3.866 -10.576 -2.316 1.00 0.00 H new ATOM 0 HA ARG A 41 -5.637 -9.648 -4.477 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -2.628 -9.528 -4.043 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -3.422 -8.985 -5.507 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -4.101 -7.877 -2.764 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -2.857 -7.187 -3.788 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -4.428 -6.587 -5.488 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -5.675 -7.622 -4.820 1.00 0.00 H new ATOM 0 HE ARG A 41 -5.052 -5.749 -2.802 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -6.311 -5.772 -6.100 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -7.278 -4.312 -5.864 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -6.296 -3.875 -2.507 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -7.270 -3.243 -3.839 1.00 0.00 H new ATOM 656 N THR A 42 -4.555 -11.198 -6.347 1.00 0.00 N ATOM 657 CA THR A 42 -4.373 -12.315 -7.266 1.00 0.00 C ATOM 658 C THR A 42 -3.220 -12.053 -8.228 1.00 0.00 C ATOM 659 O THR A 42 -2.855 -10.904 -8.477 1.00 0.00 O ATOM 660 CB THR A 42 -5.652 -12.589 -8.078 1.00 0.00 C ATOM 661 OG1 THR A 42 -5.910 -11.497 -8.969 1.00 0.00 O ATOM 662 CG2 THR A 42 -6.846 -12.791 -7.157 1.00 0.00 C ATOM 0 H THR A 42 -4.741 -10.304 -6.802 1.00 0.00 H new ATOM 0 HA THR A 42 -4.144 -13.190 -6.658 1.00 0.00 H new ATOM 0 HB THR A 42 -5.500 -13.501 -8.655 1.00 0.00 H new ATOM 0 HG1 THR A 42 -6.109 -10.690 -8.449 1.00 0.00 H new ATOM 0 HG21 THR A 42 -7.738 -12.983 -7.754 1.00 0.00 H new ATOM 0 HG22 THR A 42 -6.659 -13.641 -6.500 1.00 0.00 H new ATOM 0 HG23 THR A 42 -6.998 -11.894 -6.556 1.00 0.00 H new ATOM 670 N VAL A 43 -2.649 -13.126 -8.766 1.00 0.00 N ATOM 671 CA VAL A 43 -1.538 -13.012 -9.703 1.00 0.00 C ATOM 672 C VAL A 43 -1.736 -11.833 -10.649 1.00 0.00 C ATOM 673 O VAL A 43 -0.802 -11.076 -10.920 1.00 0.00 O ATOM 674 CB VAL A 43 -1.369 -14.299 -10.532 1.00 0.00 C ATOM 675 CG1 VAL A 43 -0.329 -14.098 -11.625 1.00 0.00 C ATOM 676 CG2 VAL A 43 -0.990 -15.466 -9.633 1.00 0.00 C ATOM 0 H VAL A 43 -2.938 -14.084 -8.569 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.638 -12.850 -9.109 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.322 -14.531 -11.008 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -0.223 -15.018 -12.200 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -0.647 -13.291 -12.286 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.629 -13.841 -11.173 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.875 -16.367 -10.236 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.050 -15.245 -9.127 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.773 -15.623 -8.891 1.00 0.00 H new ATOM 686 N LEU A 44 -2.957 -11.682 -11.150 1.00 0.00 N ATOM 687 CA LEU A 44 -3.279 -10.594 -12.067 1.00 0.00 C ATOM 688 C LEU A 44 -3.042 -9.238 -11.408 1.00 0.00 C ATOM 689 O LEU A 44 -2.162 -8.483 -11.820 1.00 0.00 O ATOM 690 CB LEU A 44 -4.733 -10.702 -12.527 1.00 0.00 C ATOM 691 CG LEU A 44 -5.138 -12.032 -13.164 1.00 0.00 C ATOM 692 CD1 LEU A 44 -6.628 -12.047 -13.467 1.00 0.00 C ATOM 693 CD2 LEU A 44 -4.332 -12.285 -14.430 1.00 0.00 C ATOM 0 H LEU A 44 -3.741 -12.299 -10.937 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.623 -10.676 -12.934 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.379 -10.522 -11.668 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -4.926 -9.905 -13.244 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.924 -12.832 -12.455 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -6.898 -13.001 -13.920 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.189 -11.913 -12.542 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -6.867 -11.238 -14.157 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.634 -13.236 -14.869 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.514 -11.481 -15.144 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.271 -12.319 -14.185 1.00 0.00 H new ATOM 705 N GLN A 45 -3.831 -8.939 -10.381 1.00 0.00 N ATOM 706 CA GLN A 45 -3.706 -7.676 -9.664 1.00 0.00 C ATOM 707 C GLN A 45 -2.242 -7.350 -9.388 1.00 0.00 C ATOM 708 O GLN A 45 -1.777 -6.245 -9.667 1.00 0.00 O ATOM 709 CB GLN A 45 -4.485 -7.731 -8.350 1.00 0.00 C ATOM 710 CG GLN A 45 -5.968 -7.433 -8.508 1.00 0.00 C ATOM 711 CD GLN A 45 -6.818 -8.127 -7.463 1.00 0.00 C ATOM 712 OE1 GLN A 45 -6.429 -9.159 -6.915 1.00 0.00 O ATOM 713 NE2 GLN A 45 -7.987 -7.564 -7.181 1.00 0.00 N ATOM 0 H GLN A 45 -4.563 -9.554 -10.027 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.123 -6.888 -10.292 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.367 -8.721 -7.909 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -4.052 -7.016 -7.650 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -6.127 -6.357 -8.444 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -6.293 -7.744 -9.501 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -8.270 -6.709 -7.659 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -8.602 -7.987 -6.486 1.00 0.00 H new ATOM 722 N VAL A 46 -1.519 -8.320 -8.836 1.00 0.00 N ATOM 723 CA VAL A 46 -0.107 -8.136 -8.522 1.00 0.00 C ATOM 724 C VAL A 46 0.700 -7.826 -9.778 1.00 0.00 C ATOM 725 O VAL A 46 1.443 -6.846 -9.826 1.00 0.00 O ATOM 726 CB VAL A 46 0.483 -9.386 -7.841 1.00 0.00 C ATOM 727 CG1 VAL A 46 1.971 -9.202 -7.585 1.00 0.00 C ATOM 728 CG2 VAL A 46 -0.256 -9.686 -6.546 1.00 0.00 C ATOM 0 H VAL A 46 -1.888 -9.241 -8.597 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.042 -7.292 -7.835 1.00 0.00 H new ATOM 0 HB VAL A 46 0.356 -10.237 -8.510 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.370 -10.095 -7.104 1.00 0.00 H new ATOM 0 HG12 VAL A 46 2.486 -9.039 -8.532 1.00 0.00 H new ATOM 0 HG13 VAL A 46 2.125 -8.340 -6.936 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.174 -10.572 -6.079 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.163 -8.837 -5.869 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.310 -9.864 -6.761 1.00 0.00 H new ATOM 738 N LYS A 47 0.549 -8.669 -10.794 1.00 0.00 N ATOM 739 CA LYS A 47 1.262 -8.485 -12.053 1.00 0.00 C ATOM 740 C LYS A 47 1.218 -7.026 -12.495 1.00 0.00 C ATOM 741 O LYS A 47 2.254 -6.419 -12.769 1.00 0.00 O ATOM 742 CB LYS A 47 0.657 -9.376 -13.140 1.00 0.00 C ATOM 743 CG LYS A 47 1.203 -10.793 -13.138 1.00 0.00 C ATOM 744 CD LYS A 47 0.500 -11.663 -14.167 1.00 0.00 C ATOM 745 CE LYS A 47 1.005 -11.381 -15.574 1.00 0.00 C ATOM 746 NZ LYS A 47 2.383 -11.904 -15.784 1.00 0.00 N ATOM 0 H LYS A 47 -0.061 -9.486 -10.770 1.00 0.00 H new ATOM 0 HA LYS A 47 2.303 -8.768 -11.897 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -0.424 -9.412 -13.008 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.845 -8.925 -14.114 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.272 -10.772 -13.348 1.00 0.00 H new ATOM 0 HG3 LYS A 47 1.081 -11.230 -12.147 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.659 -12.714 -13.926 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -0.574 -11.485 -14.122 1.00 0.00 H new ATOM 0 HE2 LYS A 47 0.330 -11.835 -16.300 1.00 0.00 H new ATOM 0 HE3 LYS A 47 0.993 -10.306 -15.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 2.595 -11.924 -16.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 3.066 -11.287 -15.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 2.452 -12.867 -15.397 1.00 0.00 H new ATOM 760 N SER A 48 0.014 -6.467 -12.560 1.00 0.00 N ATOM 761 CA SER A 48 -0.164 -5.080 -12.971 1.00 0.00 C ATOM 762 C SER A 48 0.516 -4.131 -11.988 1.00 0.00 C ATOM 763 O SER A 48 1.508 -3.482 -12.320 1.00 0.00 O ATOM 764 CB SER A 48 -1.653 -4.743 -13.074 1.00 0.00 C ATOM 765 OG SER A 48 -1.855 -3.535 -13.787 1.00 0.00 O ATOM 0 H SER A 48 -0.853 -6.954 -12.333 1.00 0.00 H new ATOM 0 HA SER A 48 0.298 -4.955 -13.950 1.00 0.00 H new ATOM 0 HB2 SER A 48 -2.179 -5.556 -13.574 1.00 0.00 H new ATOM 0 HB3 SER A 48 -2.079 -4.654 -12.075 1.00 0.00 H new ATOM 0 HG SER A 48 -2.815 -3.343 -13.840 1.00 0.00 H new ATOM 771 N TYR A 49 -0.025 -4.056 -10.777 1.00 0.00 N ATOM 772 CA TYR A 49 0.527 -3.185 -9.746 1.00 0.00 C ATOM 773 C TYR A 49 2.047 -3.119 -9.846 1.00 0.00 C ATOM 774 O TYR A 49 2.637 -2.039 -9.807 1.00 0.00 O ATOM 775 CB TYR A 49 0.116 -3.679 -8.358 1.00 0.00 C ATOM 776 CG TYR A 49 0.956 -3.107 -7.239 1.00 0.00 C ATOM 777 CD1 TYR A 49 0.653 -1.872 -6.679 1.00 0.00 C ATOM 778 CD2 TYR A 49 2.052 -3.800 -6.742 1.00 0.00 C ATOM 779 CE1 TYR A 49 1.417 -1.344 -5.656 1.00 0.00 C ATOM 780 CE2 TYR A 49 2.821 -3.281 -5.718 1.00 0.00 C ATOM 781 CZ TYR A 49 2.500 -2.053 -5.179 1.00 0.00 C ATOM 782 OH TYR A 49 3.265 -1.532 -4.161 1.00 0.00 O ATOM 0 H TYR A 49 -0.845 -4.588 -10.485 1.00 0.00 H new ATOM 0 HA TYR A 49 0.127 -2.183 -9.900 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -0.929 -3.422 -8.185 1.00 0.00 H new ATOM 0 HB3 TYR A 49 0.185 -4.767 -8.333 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -0.195 -1.315 -7.050 1.00 0.00 H new ATOM 0 HD2 TYR A 49 2.308 -4.761 -7.163 1.00 0.00 H new ATOM 0 HE1 TYR A 49 1.168 -0.382 -5.232 1.00 0.00 H new ATOM 0 HE2 TYR A 49 3.669 -3.834 -5.342 1.00 0.00 H new ATOM 0 HH TYR A 49 3.942 -0.931 -4.535 1.00 0.00 H new ATOM 792 N ALA A 50 2.676 -4.283 -9.975 1.00 0.00 N ATOM 793 CA ALA A 50 4.128 -4.359 -10.082 1.00 0.00 C ATOM 794 C ALA A 50 4.681 -3.188 -10.889 1.00 0.00 C ATOM 795 O ALA A 50 5.627 -2.523 -10.467 1.00 0.00 O ATOM 796 CB ALA A 50 4.542 -5.679 -10.714 1.00 0.00 C ATOM 0 H ALA A 50 2.203 -5.186 -10.008 1.00 0.00 H new ATOM 0 HA ALA A 50 4.545 -4.303 -9.077 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.629 -5.722 -10.788 1.00 0.00 H new ATOM 0 HB2 ALA A 50 4.187 -6.505 -10.097 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.107 -5.757 -11.711 1.00 0.00 H new ATOM 802 N ARG A 51 4.085 -2.943 -12.051 1.00 0.00 N ATOM 803 CA ARG A 51 4.519 -1.854 -12.918 1.00 0.00 C ATOM 804 C ARG A 51 4.094 -0.504 -12.348 1.00 0.00 C ATOM 805 O ARG A 51 4.790 0.498 -12.515 1.00 0.00 O ATOM 806 CB ARG A 51 3.943 -2.031 -14.323 1.00 0.00 C ATOM 807 CG ARG A 51 2.590 -1.364 -14.516 1.00 0.00 C ATOM 808 CD ARG A 51 2.085 -1.530 -15.941 1.00 0.00 C ATOM 809 NE ARG A 51 0.847 -0.791 -16.171 1.00 0.00 N ATOM 810 CZ ARG A 51 0.038 -1.016 -17.201 1.00 0.00 C ATOM 811 NH1 ARG A 51 0.336 -1.954 -18.090 1.00 0.00 N ATOM 812 NH2 ARG A 51 -1.072 -0.303 -17.343 1.00 0.00 N ATOM 0 H ARG A 51 3.300 -3.484 -12.414 1.00 0.00 H new ATOM 0 HA ARG A 51 5.607 -1.879 -12.974 1.00 0.00 H new ATOM 0 HB2 ARG A 51 4.646 -1.623 -15.049 1.00 0.00 H new ATOM 0 HB3 ARG A 51 3.847 -3.096 -14.536 1.00 0.00 H new ATOM 0 HG2 ARG A 51 1.869 -1.794 -13.821 1.00 0.00 H new ATOM 0 HG3 ARG A 51 2.669 -0.303 -14.278 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.848 -1.185 -16.639 1.00 0.00 H new ATOM 0 HD3 ARG A 51 1.920 -2.588 -16.146 1.00 0.00 H new ATOM 0 HE ARG A 51 0.589 -0.063 -15.505 1.00 0.00 H new ATOM 0 HH11 ARG A 51 1.188 -2.505 -17.984 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -0.287 -2.125 -18.880 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -1.305 0.419 -16.661 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -1.692 -0.477 -18.134 1.00 0.00 H new ATOM 826 N GLN A 52 2.947 -0.485 -11.677 1.00 0.00 N ATOM 827 CA GLN A 52 2.428 0.742 -11.085 1.00 0.00 C ATOM 828 C GLN A 52 3.326 1.219 -9.948 1.00 0.00 C ATOM 829 O GLN A 52 3.406 2.415 -9.667 1.00 0.00 O ATOM 830 CB GLN A 52 1.005 0.523 -10.569 1.00 0.00 C ATOM 831 CG GLN A 52 0.145 1.776 -10.607 1.00 0.00 C ATOM 832 CD GLN A 52 0.330 2.649 -9.381 1.00 0.00 C ATOM 833 OE1 GLN A 52 0.472 2.149 -8.265 1.00 0.00 O ATOM 834 NE2 GLN A 52 0.330 3.961 -9.583 1.00 0.00 N ATOM 0 H GLN A 52 2.359 -1.306 -11.530 1.00 0.00 H new ATOM 0 HA GLN A 52 2.412 1.510 -11.858 1.00 0.00 H new ATOM 0 HB2 GLN A 52 0.527 -0.254 -11.165 1.00 0.00 H new ATOM 0 HB3 GLN A 52 1.052 0.155 -9.544 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.389 2.353 -11.499 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -0.904 1.490 -10.690 1.00 0.00 H new ATOM 0 HE21 GLN A 52 0.209 4.332 -10.525 1.00 0.00 H new ATOM 0 HE22 GLN A 52 0.451 4.598 -8.796 1.00 0.00 H new ATOM 843 N TYR A 53 4.000 0.277 -9.298 1.00 0.00 N ATOM 844 CA TYR A 53 4.890 0.601 -8.189 1.00 0.00 C ATOM 845 C TYR A 53 6.198 1.199 -8.698 1.00 0.00 C ATOM 846 O TYR A 53 6.594 2.292 -8.293 1.00 0.00 O ATOM 847 CB TYR A 53 5.177 -0.649 -7.356 1.00 0.00 C ATOM 848 CG TYR A 53 6.080 -0.393 -6.171 1.00 0.00 C ATOM 849 CD1 TYR A 53 5.782 0.601 -5.247 1.00 0.00 C ATOM 850 CD2 TYR A 53 7.233 -1.143 -5.975 1.00 0.00 C ATOM 851 CE1 TYR A 53 6.604 0.840 -4.163 1.00 0.00 C ATOM 852 CE2 TYR A 53 8.060 -0.913 -4.893 1.00 0.00 C ATOM 853 CZ TYR A 53 7.742 0.080 -3.990 1.00 0.00 C ATOM 854 OH TYR A 53 8.564 0.313 -2.912 1.00 0.00 O ATOM 0 H TYR A 53 3.947 -0.717 -9.520 1.00 0.00 H new ATOM 0 HA TYR A 53 4.393 1.341 -7.561 1.00 0.00 H new ATOM 0 HB2 TYR A 53 4.233 -1.063 -7.000 1.00 0.00 H new ATOM 0 HB3 TYR A 53 5.635 -1.404 -7.995 1.00 0.00 H new ATOM 0 HD1 TYR A 53 4.891 1.198 -5.379 1.00 0.00 H new ATOM 0 HD2 TYR A 53 7.487 -1.920 -6.681 1.00 0.00 H new ATOM 0 HE1 TYR A 53 6.357 1.617 -3.455 1.00 0.00 H new ATOM 0 HE2 TYR A 53 8.951 -1.508 -4.755 1.00 0.00 H new ATOM 0 HH TYR A 53 9.321 -0.309 -2.937 1.00 0.00 H new ATOM 864 N PHE A 54 6.866 0.473 -9.589 1.00 0.00 N ATOM 865 CA PHE A 54 8.130 0.930 -10.154 1.00 0.00 C ATOM 866 C PHE A 54 7.981 2.319 -10.767 1.00 0.00 C ATOM 867 O PHE A 54 8.953 3.067 -10.882 1.00 0.00 O ATOM 868 CB PHE A 54 8.625 -0.057 -11.214 1.00 0.00 C ATOM 869 CG PHE A 54 9.183 -1.327 -10.636 1.00 0.00 C ATOM 870 CD1 PHE A 54 10.105 -1.287 -9.603 1.00 0.00 C ATOM 871 CD2 PHE A 54 8.784 -2.560 -11.126 1.00 0.00 C ATOM 872 CE1 PHE A 54 10.620 -2.454 -9.069 1.00 0.00 C ATOM 873 CE2 PHE A 54 9.295 -3.730 -10.596 1.00 0.00 C ATOM 874 CZ PHE A 54 10.215 -3.677 -9.567 1.00 0.00 C ATOM 0 H PHE A 54 6.553 -0.434 -9.935 1.00 0.00 H new ATOM 0 HA PHE A 54 8.861 0.985 -9.348 1.00 0.00 H new ATOM 0 HB2 PHE A 54 7.801 -0.303 -11.883 1.00 0.00 H new ATOM 0 HB3 PHE A 54 9.393 0.426 -11.818 1.00 0.00 H new ATOM 0 HD1 PHE A 54 10.425 -0.333 -9.210 1.00 0.00 H new ATOM 0 HD2 PHE A 54 8.066 -2.608 -11.931 1.00 0.00 H new ATOM 0 HE1 PHE A 54 11.338 -2.409 -8.264 1.00 0.00 H new ATOM 0 HE2 PHE A 54 8.975 -4.685 -10.986 1.00 0.00 H new ATOM 0 HZ PHE A 54 10.617 -4.590 -9.153 1.00 0.00 H new