USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=10 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= 0.00557 USER MOD Set 1.2: A 45 GLN : amide:sc= 0.00586 X(o=0.011,f=0) 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) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -150:sc= -0.109 USER MOD Single : A 36 LYS NZ :NH3+ -164:sc= -0.0318 (180deg=-0.255) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ -131:sc= -0.478 (180deg=-2.31!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= -0.681 USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 TYR OH : rot 141:sc= 0.846 USER MOD ----------------------------------------------------------------- ATOM 136 N TRP A 12 -4.820 -0.569 -3.614 1.00 0.00 N ATOM 137 CA TRP A 12 -3.867 -1.210 -2.715 1.00 0.00 C ATOM 138 C TRP A 12 -3.734 -0.426 -1.413 1.00 0.00 C ATOM 139 O TRP A 12 -4.206 0.707 -1.308 1.00 0.00 O ATOM 140 CB TRP A 12 -2.500 -1.334 -3.391 1.00 0.00 C ATOM 141 CG TRP A 12 -2.461 -2.381 -4.463 1.00 0.00 C ATOM 142 CD1 TRP A 12 -3.249 -2.443 -5.576 1.00 0.00 C ATOM 143 CD2 TRP A 12 -1.590 -3.515 -4.521 1.00 0.00 C ATOM 144 NE1 TRP A 12 -2.920 -3.549 -6.323 1.00 0.00 N ATOM 145 CE2 TRP A 12 -1.904 -4.222 -5.698 1.00 0.00 C ATOM 146 CE3 TRP A 12 -0.573 -4.001 -3.695 1.00 0.00 C ATOM 147 CZ2 TRP A 12 -1.239 -5.389 -6.065 1.00 0.00 C ATOM 148 CZ3 TRP A 12 0.086 -5.159 -4.061 1.00 0.00 C ATOM 149 CH2 TRP A 12 -0.248 -5.842 -5.238 1.00 0.00 C ATOM 0 HA TRP A 12 -4.241 -2.207 -2.481 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -2.228 -0.371 -3.823 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -1.749 -1.569 -2.636 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -4.017 -1.729 -5.832 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.361 -3.824 -7.201 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -0.307 -3.481 -2.787 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -1.497 -5.918 -6.971 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 0.872 -5.544 -3.429 1.00 0.00 H new ATOM 0 HH2 TRP A 12 0.287 -6.743 -5.497 1.00 0.00 H new ATOM 160 N THR A 13 -3.089 -1.036 -0.423 1.00 0.00 N ATOM 161 CA THR A 13 -2.896 -0.395 0.871 1.00 0.00 C ATOM 162 C THR A 13 -1.526 -0.728 1.450 1.00 0.00 C ATOM 163 O THR A 13 -0.984 -1.806 1.206 1.00 0.00 O ATOM 164 CB THR A 13 -3.983 -0.821 1.877 1.00 0.00 C ATOM 165 OG1 THR A 13 -4.016 -2.248 1.987 1.00 0.00 O ATOM 166 CG2 THR A 13 -5.349 -0.308 1.447 1.00 0.00 C ATOM 0 H THR A 13 -2.692 -1.973 -0.493 1.00 0.00 H new ATOM 0 HA THR A 13 -2.966 0.680 0.705 1.00 0.00 H new ATOM 0 HB THR A 13 -3.739 -0.388 2.847 1.00 0.00 H new ATOM 0 HG1 THR A 13 -4.708 -2.511 2.629 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.100 -0.621 2.172 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.328 0.780 1.393 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.599 -0.715 0.467 1.00 0.00 H new ATOM 174 N ILE A 14 -0.971 0.204 2.218 1.00 0.00 N ATOM 175 CA ILE A 14 0.336 0.007 2.833 1.00 0.00 C ATOM 176 C ILE A 14 0.536 -1.447 3.246 1.00 0.00 C ATOM 177 O ILE A 14 1.507 -2.087 2.845 1.00 0.00 O ATOM 178 CB ILE A 14 0.518 0.910 4.068 1.00 0.00 C ATOM 179 CG1 ILE A 14 0.416 2.383 3.669 1.00 0.00 C ATOM 180 CG2 ILE A 14 1.856 0.628 4.736 1.00 0.00 C ATOM 181 CD1 ILE A 14 -0.011 3.288 4.804 1.00 0.00 C ATOM 0 H ILE A 14 -1.406 1.102 2.429 1.00 0.00 H new ATOM 0 HA ILE A 14 1.081 0.275 2.084 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.276 0.691 4.781 1.00 0.00 H new ATOM 0 HG12 ILE A 14 1.383 2.717 3.293 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.296 2.481 2.849 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.971 1.273 5.607 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.893 -0.415 5.050 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.663 0.824 4.030 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -0.062 4.317 4.449 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -0.992 2.980 5.166 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.713 3.220 5.616 1.00 0.00 H new ATOM 193 N GLU A 15 -0.390 -1.962 4.048 1.00 0.00 N ATOM 194 CA GLU A 15 -0.315 -3.341 4.514 1.00 0.00 C ATOM 195 C GLU A 15 0.088 -4.278 3.379 1.00 0.00 C ATOM 196 O GLU A 15 1.063 -5.020 3.490 1.00 0.00 O ATOM 197 CB GLU A 15 -1.659 -3.779 5.099 1.00 0.00 C ATOM 198 CG GLU A 15 -1.678 -5.225 5.566 1.00 0.00 C ATOM 199 CD GLU A 15 -2.926 -5.567 6.356 1.00 0.00 C ATOM 200 OE1 GLU A 15 -4.031 -5.193 5.910 1.00 0.00 O ATOM 201 OE2 GLU A 15 -2.799 -6.208 7.420 1.00 0.00 O ATOM 0 H GLU A 15 -1.201 -1.445 4.388 1.00 0.00 H new ATOM 0 HA GLU A 15 0.446 -3.393 5.293 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.908 -3.131 5.940 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.436 -3.639 4.347 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.609 -5.883 4.700 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.799 -5.415 6.182 1.00 0.00 H new ATOM 208 N GLU A 16 -0.671 -4.237 2.288 1.00 0.00 N ATOM 209 CA GLU A 16 -0.394 -5.083 1.133 1.00 0.00 C ATOM 210 C GLU A 16 0.893 -4.648 0.437 1.00 0.00 C ATOM 211 O GLU A 16 1.826 -5.437 0.282 1.00 0.00 O ATOM 212 CB GLU A 16 -1.562 -5.035 0.146 1.00 0.00 C ATOM 213 CG GLU A 16 -2.892 -5.444 0.757 1.00 0.00 C ATOM 214 CD GLU A 16 -2.987 -6.937 1.002 1.00 0.00 C ATOM 215 OE1 GLU A 16 -2.230 -7.449 1.854 1.00 0.00 O ATOM 216 OE2 GLU A 16 -3.820 -7.594 0.342 1.00 0.00 O ATOM 0 H GLU A 16 -1.482 -3.627 2.180 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.268 -6.107 1.486 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.650 -4.024 -0.251 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.342 -5.690 -0.697 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.032 -4.915 1.700 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.702 -5.136 0.095 1.00 0.00 H new ATOM 223 N LYS A 17 0.935 -3.388 0.018 1.00 0.00 N ATOM 224 CA LYS A 17 2.106 -2.846 -0.661 1.00 0.00 C ATOM 225 C LYS A 17 3.392 -3.370 -0.031 1.00 0.00 C ATOM 226 O LYS A 17 4.347 -3.701 -0.733 1.00 0.00 O ATOM 227 CB LYS A 17 2.088 -1.316 -0.611 1.00 0.00 C ATOM 228 CG LYS A 17 1.192 -0.684 -1.662 1.00 0.00 C ATOM 229 CD LYS A 17 1.433 0.813 -1.772 1.00 0.00 C ATOM 230 CE LYS A 17 0.620 1.584 -0.743 1.00 0.00 C ATOM 231 NZ LYS A 17 1.158 2.956 -0.528 1.00 0.00 N ATOM 0 H LYS A 17 0.171 -2.723 0.137 1.00 0.00 H new ATOM 0 HA LYS A 17 2.073 -3.170 -1.701 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.756 -0.997 0.377 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.104 -0.945 -0.741 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.374 -1.155 -2.628 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.148 -0.868 -1.410 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.493 1.023 -1.632 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.170 1.153 -2.774 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.417 1.648 -1.073 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.621 1.041 0.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.577 3.450 0.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.139 2.895 -0.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.133 3.483 -1.424 1.00 0.00 H new ATOM 245 N GLU A 18 3.408 -3.445 1.296 1.00 0.00 N ATOM 246 CA GLU A 18 4.578 -3.931 2.019 1.00 0.00 C ATOM 247 C GLU A 18 4.825 -5.407 1.724 1.00 0.00 C ATOM 248 O GLU A 18 5.885 -5.783 1.221 1.00 0.00 O ATOM 249 CB GLU A 18 4.397 -3.723 3.524 1.00 0.00 C ATOM 250 CG GLU A 18 4.404 -2.263 3.943 1.00 0.00 C ATOM 251 CD GLU A 18 5.739 -1.590 3.691 1.00 0.00 C ATOM 252 OE1 GLU A 18 6.711 -1.914 4.404 1.00 0.00 O ATOM 253 OE2 GLU A 18 5.811 -0.739 2.779 1.00 0.00 O ATOM 0 H GLU A 18 2.625 -3.176 1.892 1.00 0.00 H new ATOM 0 HA GLU A 18 5.444 -3.362 1.683 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.456 -4.176 3.834 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.193 -4.248 4.053 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.624 -1.729 3.400 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.160 -2.192 5.003 1.00 0.00 H new ATOM 260 N LEU A 19 3.841 -6.241 2.042 1.00 0.00 N ATOM 261 CA LEU A 19 3.951 -7.677 1.812 1.00 0.00 C ATOM 262 C LEU A 19 4.404 -7.967 0.385 1.00 0.00 C ATOM 263 O LEU A 19 5.269 -8.814 0.157 1.00 0.00 O ATOM 264 CB LEU A 19 2.609 -8.361 2.082 1.00 0.00 C ATOM 265 CG LEU A 19 2.178 -8.437 3.547 1.00 0.00 C ATOM 266 CD1 LEU A 19 0.690 -8.738 3.650 1.00 0.00 C ATOM 267 CD2 LEU A 19 2.989 -9.490 4.288 1.00 0.00 C ATOM 0 H LEU A 19 2.958 -5.947 2.460 1.00 0.00 H new ATOM 0 HA LEU A 19 4.699 -8.074 2.499 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.836 -7.833 1.523 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.654 -9.375 1.684 1.00 0.00 H new ATOM 0 HG LEU A 19 2.366 -7.469 4.012 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.401 -8.789 4.700 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.124 -7.949 3.155 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.478 -9.693 3.169 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.669 -9.530 5.329 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.833 -10.463 3.823 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.047 -9.232 4.244 1.00 0.00 H new ATOM 279 N PHE A 20 3.816 -7.258 -0.573 1.00 0.00 N ATOM 280 CA PHE A 20 4.160 -7.439 -1.978 1.00 0.00 C ATOM 281 C PHE A 20 5.668 -7.336 -2.186 1.00 0.00 C ATOM 282 O PHE A 20 6.269 -8.167 -2.868 1.00 0.00 O ATOM 283 CB PHE A 20 3.443 -6.396 -2.839 1.00 0.00 C ATOM 284 CG PHE A 20 4.128 -6.126 -4.148 1.00 0.00 C ATOM 285 CD1 PHE A 20 5.237 -5.297 -4.207 1.00 0.00 C ATOM 286 CD2 PHE A 20 3.662 -6.700 -5.320 1.00 0.00 C ATOM 287 CE1 PHE A 20 5.870 -5.046 -5.410 1.00 0.00 C ATOM 288 CE2 PHE A 20 4.291 -6.453 -6.526 1.00 0.00 C ATOM 289 CZ PHE A 20 5.395 -5.624 -6.571 1.00 0.00 C ATOM 0 H PHE A 20 3.099 -6.553 -0.402 1.00 0.00 H new ATOM 0 HA PHE A 20 3.836 -8.435 -2.280 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.425 -6.735 -3.034 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.367 -5.464 -2.279 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.611 -4.842 -3.302 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.798 -7.347 -5.291 1.00 0.00 H new ATOM 0 HE1 PHE A 20 6.734 -4.399 -5.442 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.919 -6.908 -7.432 1.00 0.00 H new ATOM 0 HZ PHE A 20 5.886 -5.428 -7.513 1.00 0.00 H new ATOM 299 N GLU A 21 6.273 -6.311 -1.595 1.00 0.00 N ATOM 300 CA GLU A 21 7.711 -6.099 -1.717 1.00 0.00 C ATOM 301 C GLU A 21 8.486 -7.204 -1.006 1.00 0.00 C ATOM 302 O GLU A 21 9.339 -7.859 -1.603 1.00 0.00 O ATOM 303 CB GLU A 21 8.098 -4.736 -1.139 1.00 0.00 C ATOM 304 CG GLU A 21 8.061 -3.609 -2.158 1.00 0.00 C ATOM 305 CD GLU A 21 9.384 -3.428 -2.876 1.00 0.00 C ATOM 306 OE1 GLU A 21 10.249 -2.697 -2.349 1.00 0.00 O ATOM 307 OE2 GLU A 21 9.554 -4.015 -3.964 1.00 0.00 O ATOM 0 H GLU A 21 5.790 -5.615 -1.027 1.00 0.00 H new ATOM 0 HA GLU A 21 7.968 -6.123 -2.776 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.423 -4.494 -0.318 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.101 -4.801 -0.718 1.00 0.00 H new ATOM 0 HG2 GLU A 21 7.279 -3.812 -2.890 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.794 -2.679 -1.656 1.00 0.00 H new ATOM 314 N GLN A 22 8.182 -7.404 0.273 1.00 0.00 N ATOM 315 CA GLN A 22 8.851 -8.429 1.065 1.00 0.00 C ATOM 316 C GLN A 22 9.131 -9.670 0.225 1.00 0.00 C ATOM 317 O GLN A 22 10.263 -10.148 0.163 1.00 0.00 O ATOM 318 CB GLN A 22 7.998 -8.802 2.279 1.00 0.00 C ATOM 319 CG GLN A 22 8.796 -9.422 3.415 1.00 0.00 C ATOM 320 CD GLN A 22 7.949 -10.309 4.306 1.00 0.00 C ATOM 321 OE1 GLN A 22 7.572 -9.919 5.412 1.00 0.00 O ATOM 322 NE2 GLN A 22 7.644 -11.510 3.829 1.00 0.00 N ATOM 0 H GLN A 22 7.477 -6.870 0.782 1.00 0.00 H new ATOM 0 HA GLN A 22 9.803 -8.024 1.409 1.00 0.00 H new ATOM 0 HB2 GLN A 22 7.493 -7.909 2.646 1.00 0.00 H new ATOM 0 HB3 GLN A 22 7.222 -9.501 1.967 1.00 0.00 H new ATOM 0 HG2 GLN A 22 9.617 -10.007 3.000 1.00 0.00 H new ATOM 0 HG3 GLN A 22 9.242 -8.629 4.016 1.00 0.00 H new ATOM 0 HE21 GLN A 22 7.977 -11.792 2.907 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.076 -12.150 4.384 1.00 0.00 H new ATOM 331 N GLY A 23 8.091 -10.189 -0.421 1.00 0.00 N ATOM 332 CA GLY A 23 8.246 -11.371 -1.248 1.00 0.00 C ATOM 333 C GLY A 23 8.964 -11.077 -2.550 1.00 0.00 C ATOM 334 O GLY A 23 9.671 -11.932 -3.085 1.00 0.00 O ATOM 0 H GLY A 23 7.144 -9.812 -0.386 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.800 -12.128 -0.694 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.264 -11.790 -1.465 1.00 0.00 H new ATOM 338 N LEU A 24 8.783 -9.865 -3.064 1.00 0.00 N ATOM 339 CA LEU A 24 9.418 -9.460 -4.313 1.00 0.00 C ATOM 340 C LEU A 24 10.933 -9.617 -4.229 1.00 0.00 C ATOM 341 O LEU A 24 11.610 -9.752 -5.248 1.00 0.00 O ATOM 342 CB LEU A 24 9.062 -8.010 -4.643 1.00 0.00 C ATOM 343 CG LEU A 24 9.349 -7.557 -6.075 1.00 0.00 C ATOM 344 CD1 LEU A 24 8.257 -8.039 -7.017 1.00 0.00 C ATOM 345 CD2 LEU A 24 9.481 -6.042 -6.138 1.00 0.00 C ATOM 0 H LEU A 24 8.201 -9.146 -2.635 1.00 0.00 H new ATOM 0 HA LEU A 24 9.047 -10.108 -5.107 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.001 -7.863 -4.443 1.00 0.00 H new ATOM 0 HB3 LEU A 24 9.608 -7.359 -3.961 1.00 0.00 H new ATOM 0 HG LEU A 24 10.294 -7.998 -6.393 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.479 -7.707 -8.031 1.00 0.00 H new ATOM 0 HD12 LEU A 24 8.211 -9.128 -6.994 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.298 -7.628 -6.702 1.00 0.00 H new ATOM 0 HD21 LEU A 24 9.685 -5.737 -7.164 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.552 -5.582 -5.800 1.00 0.00 H new ATOM 0 HD23 LEU A 24 10.300 -5.721 -5.494 1.00 0.00 H new ATOM 357 N ALA A 25 11.458 -9.601 -3.008 1.00 0.00 N ATOM 358 CA ALA A 25 12.892 -9.745 -2.791 1.00 0.00 C ATOM 359 C ALA A 25 13.285 -11.214 -2.682 1.00 0.00 C ATOM 360 O ALA A 25 14.048 -11.727 -3.502 1.00 0.00 O ATOM 361 CB ALA A 25 13.315 -8.989 -1.541 1.00 0.00 C ATOM 0 H ALA A 25 10.911 -9.490 -2.154 1.00 0.00 H new ATOM 0 HA ALA A 25 13.410 -9.320 -3.651 1.00 0.00 H new ATOM 0 HB1 ALA A 25 14.388 -9.105 -1.391 1.00 0.00 H new ATOM 0 HB2 ALA A 25 13.077 -7.932 -1.657 1.00 0.00 H new ATOM 0 HB3 ALA A 25 12.783 -9.388 -0.677 1.00 0.00 H new ATOM 367 N LYS A 26 12.761 -11.888 -1.664 1.00 0.00 N ATOM 368 CA LYS A 26 13.056 -13.300 -1.447 1.00 0.00 C ATOM 369 C LYS A 26 12.651 -14.133 -2.659 1.00 0.00 C ATOM 370 O LYS A 26 13.424 -14.961 -3.142 1.00 0.00 O ATOM 371 CB LYS A 26 12.330 -13.808 -0.200 1.00 0.00 C ATOM 372 CG LYS A 26 10.850 -13.468 -0.177 1.00 0.00 C ATOM 373 CD LYS A 26 10.186 -13.954 1.100 1.00 0.00 C ATOM 374 CE LYS A 26 10.294 -15.465 1.244 1.00 0.00 C ATOM 375 NZ LYS A 26 9.610 -15.955 2.473 1.00 0.00 N ATOM 0 H LYS A 26 12.129 -11.479 -0.975 1.00 0.00 H new ATOM 0 HA LYS A 26 14.131 -13.402 -1.301 1.00 0.00 H new ATOM 0 HB2 LYS A 26 12.447 -14.890 -0.137 1.00 0.00 H new ATOM 0 HB3 LYS A 26 12.805 -13.384 0.685 1.00 0.00 H new ATOM 0 HG2 LYS A 26 10.722 -12.389 -0.267 1.00 0.00 H new ATOM 0 HG3 LYS A 26 10.358 -13.920 -1.039 1.00 0.00 H new ATOM 0 HD2 LYS A 26 10.651 -13.471 1.960 1.00 0.00 H new ATOM 0 HD3 LYS A 26 9.136 -13.662 1.100 1.00 0.00 H new ATOM 0 HE2 LYS A 26 9.857 -15.945 0.369 1.00 0.00 H new ATOM 0 HE3 LYS A 26 11.345 -15.753 1.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.706 -16.989 2.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 10.044 -15.516 3.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.602 -15.703 2.433 1.00 0.00 H new ATOM 389 N PHE A 27 11.436 -13.908 -3.147 1.00 0.00 N ATOM 390 CA PHE A 27 10.929 -14.638 -4.303 1.00 0.00 C ATOM 391 C PHE A 27 11.419 -14.007 -5.603 1.00 0.00 C ATOM 392 O PHE A 27 11.582 -14.688 -6.614 1.00 0.00 O ATOM 393 CB PHE A 27 9.399 -14.667 -4.283 1.00 0.00 C ATOM 394 CG PHE A 27 8.827 -15.252 -3.023 1.00 0.00 C ATOM 395 CD1 PHE A 27 9.161 -16.537 -2.627 1.00 0.00 C ATOM 396 CD2 PHE A 27 7.956 -14.517 -2.236 1.00 0.00 C ATOM 397 CE1 PHE A 27 8.636 -17.078 -1.468 1.00 0.00 C ATOM 398 CE2 PHE A 27 7.428 -15.053 -1.076 1.00 0.00 C ATOM 399 CZ PHE A 27 7.769 -16.334 -0.691 1.00 0.00 C ATOM 0 H PHE A 27 10.784 -13.226 -2.760 1.00 0.00 H new ATOM 0 HA PHE A 27 11.306 -15.659 -4.250 1.00 0.00 H new ATOM 0 HB2 PHE A 27 9.023 -13.651 -4.406 1.00 0.00 H new ATOM 0 HB3 PHE A 27 9.043 -15.244 -5.136 1.00 0.00 H new ATOM 0 HD1 PHE A 27 9.839 -17.123 -3.230 1.00 0.00 H new ATOM 0 HD2 PHE A 27 7.686 -13.514 -2.532 1.00 0.00 H new ATOM 0 HE1 PHE A 27 8.903 -18.081 -1.170 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.749 -14.470 -0.471 1.00 0.00 H new ATOM 0 HZ PHE A 27 7.359 -16.754 0.216 1.00 0.00 H new ATOM 409 N GLY A 28 11.654 -12.698 -5.567 1.00 0.00 N ATOM 410 CA GLY A 28 12.123 -11.996 -6.747 1.00 0.00 C ATOM 411 C GLY A 28 10.990 -11.381 -7.544 1.00 0.00 C ATOM 412 O GLY A 28 10.086 -10.765 -6.978 1.00 0.00 O ATOM 0 H GLY A 28 11.528 -12.112 -4.742 1.00 0.00 H new ATOM 0 HA2 GLY A 28 12.819 -11.213 -6.447 1.00 0.00 H new ATOM 0 HA3 GLY A 28 12.676 -12.688 -7.382 1.00 0.00 H new ATOM 416 N ARG A 29 11.038 -11.546 -8.862 1.00 0.00 N ATOM 417 CA ARG A 29 10.009 -10.999 -9.739 1.00 0.00 C ATOM 418 C ARG A 29 8.883 -12.008 -9.950 1.00 0.00 C ATOM 419 O ARG A 29 8.040 -11.836 -10.830 1.00 0.00 O ATOM 420 CB ARG A 29 10.614 -10.605 -11.087 1.00 0.00 C ATOM 421 CG ARG A 29 11.283 -9.240 -11.078 1.00 0.00 C ATOM 422 CD ARG A 29 11.502 -8.718 -12.490 1.00 0.00 C ATOM 423 NE ARG A 29 12.789 -9.142 -13.036 1.00 0.00 N ATOM 424 CZ ARG A 29 12.997 -10.333 -13.586 1.00 0.00 C ATOM 425 NH1 ARG A 29 12.008 -11.213 -13.665 1.00 0.00 N ATOM 426 NH2 ARG A 29 14.196 -10.645 -14.061 1.00 0.00 N ATOM 0 H ARG A 29 11.778 -12.054 -9.346 1.00 0.00 H new ATOM 0 HA ARG A 29 9.594 -10.111 -9.262 1.00 0.00 H new ATOM 0 HB2 ARG A 29 11.346 -11.357 -11.381 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.829 -10.611 -11.844 1.00 0.00 H new ATOM 0 HG2 ARG A 29 10.667 -8.535 -10.520 1.00 0.00 H new ATOM 0 HG3 ARG A 29 12.240 -9.306 -10.561 1.00 0.00 H new ATOM 0 HD2 ARG A 29 10.699 -9.073 -13.136 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.451 -7.629 -12.486 1.00 0.00 H new ATOM 0 HE ARG A 29 13.570 -8.488 -12.992 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.084 -10.976 -13.303 1.00 0.00 H new ATOM 0 HH12 ARG A 29 12.171 -12.127 -14.088 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.959 -9.970 -14.004 1.00 0.00 H new ATOM 0 HH22 ARG A 29 14.355 -11.560 -14.483 1.00 0.00 H new ATOM 440 N ARG A 30 8.877 -13.059 -9.137 1.00 0.00 N ATOM 441 CA ARG A 30 7.857 -14.096 -9.237 1.00 0.00 C ATOM 442 C ARG A 30 6.507 -13.578 -8.749 1.00 0.00 C ATOM 443 O ARG A 30 6.345 -13.250 -7.573 1.00 0.00 O ATOM 444 CB ARG A 30 8.268 -15.325 -8.424 1.00 0.00 C ATOM 445 CG ARG A 30 9.396 -16.124 -9.057 1.00 0.00 C ATOM 446 CD ARG A 30 9.035 -16.582 -10.461 1.00 0.00 C ATOM 447 NE ARG A 30 9.979 -17.571 -10.974 1.00 0.00 N ATOM 448 CZ ARG A 30 11.149 -17.256 -11.519 1.00 0.00 C ATOM 449 NH1 ARG A 30 11.517 -15.986 -11.620 1.00 0.00 N ATOM 450 NH2 ARG A 30 11.955 -18.212 -11.963 1.00 0.00 N ATOM 0 H ARG A 30 9.567 -13.215 -8.402 1.00 0.00 H new ATOM 0 HA ARG A 30 7.762 -14.378 -10.286 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.575 -15.005 -7.428 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.401 -15.973 -8.298 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.299 -15.515 -9.093 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.621 -16.992 -8.437 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.031 -17.007 -10.457 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.014 -15.721 -11.129 1.00 0.00 H new ATOM 0 HE ARG A 30 9.726 -18.557 -10.910 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.901 -15.248 -11.279 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.416 -15.747 -12.039 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.677 -19.190 -11.886 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.853 -17.969 -12.381 1.00 0.00 H new ATOM 464 N TRP A 31 5.543 -13.507 -9.659 1.00 0.00 N ATOM 465 CA TRP A 31 4.207 -13.029 -9.321 1.00 0.00 C ATOM 466 C TRP A 31 3.367 -14.146 -8.712 1.00 0.00 C ATOM 467 O TRP A 31 2.601 -13.920 -7.774 1.00 0.00 O ATOM 468 CB TRP A 31 3.512 -12.472 -10.565 1.00 0.00 C ATOM 469 CG TRP A 31 4.381 -11.552 -11.368 1.00 0.00 C ATOM 470 CD1 TRP A 31 4.604 -11.603 -12.714 1.00 0.00 C ATOM 471 CD2 TRP A 31 5.143 -10.444 -10.875 1.00 0.00 C ATOM 472 NE1 TRP A 31 5.460 -10.595 -13.088 1.00 0.00 N ATOM 473 CE2 TRP A 31 5.803 -9.869 -11.978 1.00 0.00 C ATOM 474 CE3 TRP A 31 5.329 -9.882 -9.610 1.00 0.00 C ATOM 475 CZ2 TRP A 31 6.636 -8.761 -11.851 1.00 0.00 C ATOM 476 CZ3 TRP A 31 6.157 -8.782 -9.485 1.00 0.00 C ATOM 477 CH2 TRP A 31 6.801 -8.230 -10.600 1.00 0.00 C ATOM 0 H TRP A 31 5.661 -13.774 -10.636 1.00 0.00 H new ATOM 0 HA TRP A 31 4.309 -12.233 -8.583 1.00 0.00 H new ATOM 0 HB2 TRP A 31 3.192 -13.301 -11.196 1.00 0.00 H new ATOM 0 HB3 TRP A 31 2.612 -11.937 -10.261 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.171 -12.329 -13.386 1.00 0.00 H new ATOM 0 HE1 TRP A 31 5.787 -10.416 -14.038 1.00 0.00 H new ATOM 0 HE3 TRP A 31 4.835 -10.299 -8.745 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 7.135 -8.335 -12.709 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 6.310 -8.341 -8.511 1.00 0.00 H new ATOM 0 HH2 TRP A 31 7.440 -7.369 -10.470 1.00 0.00 H new ATOM 488 N THR A 32 3.514 -15.352 -9.249 1.00 0.00 N ATOM 489 CA THR A 32 2.768 -16.504 -8.759 1.00 0.00 C ATOM 490 C THR A 32 2.972 -16.694 -7.260 1.00 0.00 C ATOM 491 O THR A 32 2.030 -17.001 -6.528 1.00 0.00 O ATOM 492 CB THR A 32 3.183 -17.795 -9.489 1.00 0.00 C ATOM 493 OG1 THR A 32 4.604 -17.960 -9.422 1.00 0.00 O ATOM 494 CG2 THR A 32 2.740 -17.761 -10.944 1.00 0.00 C ATOM 0 H THR A 32 4.144 -15.557 -10.025 1.00 0.00 H new ATOM 0 HA THR A 32 1.715 -16.306 -8.958 1.00 0.00 H new ATOM 0 HB THR A 32 2.696 -18.637 -8.997 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.860 -18.784 -9.887 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.044 -18.683 -11.439 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.655 -17.664 -10.992 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.202 -16.911 -11.445 1.00 0.00 H new ATOM 502 N LYS A 33 4.207 -16.508 -6.808 1.00 0.00 N ATOM 503 CA LYS A 33 4.536 -16.656 -5.395 1.00 0.00 C ATOM 504 C LYS A 33 3.956 -15.505 -4.578 1.00 0.00 C ATOM 505 O LYS A 33 3.148 -15.720 -3.674 1.00 0.00 O ATOM 506 CB LYS A 33 6.053 -16.715 -5.206 1.00 0.00 C ATOM 507 CG LYS A 33 6.686 -17.980 -5.761 1.00 0.00 C ATOM 508 CD LYS A 33 8.003 -18.293 -5.071 1.00 0.00 C ATOM 509 CE LYS A 33 8.791 -19.351 -5.829 1.00 0.00 C ATOM 510 NZ LYS A 33 8.111 -20.675 -5.802 1.00 0.00 N ATOM 0 H LYS A 33 4.998 -16.254 -7.400 1.00 0.00 H new ATOM 0 HA LYS A 33 4.096 -17.588 -5.041 1.00 0.00 H new ATOM 0 HB2 LYS A 33 6.505 -15.850 -5.691 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.282 -16.641 -4.143 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.000 -18.817 -5.634 1.00 0.00 H new ATOM 0 HG3 LYS A 33 6.854 -17.865 -6.832 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.598 -17.383 -4.990 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.810 -18.639 -4.056 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.925 -19.033 -6.863 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.786 -19.445 -5.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.680 -21.368 -6.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.006 -20.991 -4.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.172 -20.592 -6.241 1.00 0.00 H new ATOM 524 N ILE A 34 4.373 -14.286 -4.903 1.00 0.00 N ATOM 525 CA ILE A 34 3.892 -13.103 -4.200 1.00 0.00 C ATOM 526 C ILE A 34 2.376 -13.135 -4.042 1.00 0.00 C ATOM 527 O ILE A 34 1.852 -12.964 -2.941 1.00 0.00 O ATOM 528 CB ILE A 34 4.293 -11.810 -4.936 1.00 0.00 C ATOM 529 CG1 ILE A 34 5.815 -11.718 -5.058 1.00 0.00 C ATOM 530 CG2 ILE A 34 3.740 -10.594 -4.208 1.00 0.00 C ATOM 531 CD1 ILE A 34 6.280 -10.651 -6.024 1.00 0.00 C ATOM 0 H ILE A 34 5.042 -14.092 -5.648 1.00 0.00 H new ATOM 0 HA ILE A 34 4.357 -13.111 -3.214 1.00 0.00 H new ATOM 0 HB ILE A 34 3.868 -11.833 -5.939 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.239 -11.516 -4.074 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.205 -12.684 -5.381 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.031 -9.688 -4.740 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.653 -10.657 -4.168 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.139 -10.564 -3.194 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.369 -10.643 -6.060 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.886 -10.863 -7.018 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.920 -9.677 -5.691 1.00 0.00 H new ATOM 543 N SER A 35 1.675 -13.358 -5.150 1.00 0.00 N ATOM 544 CA SER A 35 0.218 -13.412 -5.135 1.00 0.00 C ATOM 545 C SER A 35 -0.282 -14.282 -3.985 1.00 0.00 C ATOM 546 O SER A 35 -1.232 -13.925 -3.288 1.00 0.00 O ATOM 547 CB SER A 35 -0.307 -13.953 -6.465 1.00 0.00 C ATOM 548 OG SER A 35 -1.683 -14.279 -6.376 1.00 0.00 O ATOM 0 H SER A 35 2.093 -13.504 -6.069 1.00 0.00 H new ATOM 0 HA SER A 35 -0.157 -12.399 -4.990 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.156 -13.210 -7.248 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.262 -14.838 -6.751 1.00 0.00 H new ATOM 0 HG SER A 35 -1.885 -15.015 -6.991 1.00 0.00 H new ATOM 554 N LYS A 36 0.365 -15.426 -3.793 1.00 0.00 N ATOM 555 CA LYS A 36 -0.011 -16.349 -2.728 1.00 0.00 C ATOM 556 C LYS A 36 0.279 -15.745 -1.358 1.00 0.00 C ATOM 557 O LYS A 36 -0.556 -15.801 -0.454 1.00 0.00 O ATOM 558 CB LYS A 36 0.741 -17.673 -2.884 1.00 0.00 C ATOM 559 CG LYS A 36 0.345 -18.721 -1.859 1.00 0.00 C ATOM 560 CD LYS A 36 0.683 -20.123 -2.336 1.00 0.00 C ATOM 561 CE LYS A 36 0.364 -21.165 -1.275 1.00 0.00 C ATOM 562 NZ LYS A 36 1.190 -20.980 -0.050 1.00 0.00 N ATOM 0 H LYS A 36 1.153 -15.737 -4.361 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.082 -16.536 -2.804 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.561 -18.068 -3.884 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.812 -17.485 -2.804 1.00 0.00 H new ATOM 0 HG2 LYS A 36 0.858 -18.523 -0.918 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -0.724 -18.651 -1.660 1.00 0.00 H new ATOM 0 HD2 LYS A 36 0.123 -20.344 -3.245 1.00 0.00 H new ATOM 0 HD3 LYS A 36 1.741 -20.176 -2.593 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.692 -21.105 -1.013 1.00 0.00 H new ATOM 0 HE3 LYS A 36 0.536 -22.162 -1.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 1.149 -21.842 0.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 2.176 -20.792 -0.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.822 -20.177 0.499 1.00 0.00 H new ATOM 576 N LEU A 37 1.466 -15.167 -1.210 1.00 0.00 N ATOM 577 CA LEU A 37 1.866 -14.551 0.050 1.00 0.00 C ATOM 578 C LEU A 37 0.769 -13.633 0.580 1.00 0.00 C ATOM 579 O LEU A 37 0.300 -13.796 1.707 1.00 0.00 O ATOM 580 CB LEU A 37 3.163 -13.762 -0.134 1.00 0.00 C ATOM 581 CG LEU A 37 3.712 -13.072 1.116 1.00 0.00 C ATOM 582 CD1 LEU A 37 4.370 -14.086 2.039 1.00 0.00 C ATOM 583 CD2 LEU A 37 4.699 -11.979 0.732 1.00 0.00 C ATOM 0 H LEU A 37 2.168 -15.112 -1.947 1.00 0.00 H new ATOM 0 HA LEU A 37 2.032 -15.345 0.778 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.926 -14.440 -0.515 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.998 -13.004 -0.900 1.00 0.00 H new ATOM 0 HG LEU A 37 2.880 -12.612 1.649 1.00 0.00 H new ATOM 0 HD11 LEU A 37 4.755 -13.577 2.923 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.636 -14.833 2.341 1.00 0.00 H new ATOM 0 HD13 LEU A 37 5.191 -14.575 1.516 1.00 0.00 H new ATOM 0 HD21 LEU A 37 5.079 -11.499 1.634 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.528 -12.417 0.176 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.197 -11.238 0.110 1.00 0.00 H new ATOM 595 N ILE A 38 0.363 -12.671 -0.241 1.00 0.00 N ATOM 596 CA ILE A 38 -0.681 -11.729 0.143 1.00 0.00 C ATOM 597 C ILE A 38 -2.034 -12.424 0.255 1.00 0.00 C ATOM 598 O ILE A 38 -2.795 -12.178 1.190 1.00 0.00 O ATOM 599 CB ILE A 38 -0.794 -10.571 -0.865 1.00 0.00 C ATOM 600 CG1 ILE A 38 0.529 -9.807 -0.947 1.00 0.00 C ATOM 601 CG2 ILE A 38 -1.929 -9.636 -0.474 1.00 0.00 C ATOM 602 CD1 ILE A 38 0.573 -8.794 -2.070 1.00 0.00 C ATOM 0 H ILE A 38 0.741 -12.523 -1.177 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.400 -11.326 1.116 1.00 0.00 H new ATOM 0 HB ILE A 38 -1.014 -10.986 -1.849 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.703 -9.296 -0.000 1.00 0.00 H new ATOM 0 HG13 ILE A 38 1.343 -10.520 -1.079 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.996 -8.823 -1.197 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.868 -10.189 -0.462 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -1.737 -9.226 0.517 1.00 0.00 H new ATOM 0 HD11 ILE A 38 1.540 -8.290 -2.068 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.430 -9.302 -3.024 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.219 -8.059 -1.928 1.00 0.00 H new ATOM 614 N GLY A 39 -2.327 -13.297 -0.705 1.00 0.00 N ATOM 615 CA GLY A 39 -3.587 -14.016 -0.695 1.00 0.00 C ATOM 616 C GLY A 39 -4.742 -13.168 -1.189 1.00 0.00 C ATOM 617 O GLY A 39 -5.406 -13.519 -2.165 1.00 0.00 O ATOM 0 H GLY A 39 -1.714 -13.519 -1.489 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.500 -14.905 -1.320 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.799 -14.358 0.318 1.00 0.00 H new ATOM 621 N SER A 40 -4.985 -12.049 -0.514 1.00 0.00 N ATOM 622 CA SER A 40 -6.072 -11.152 -0.887 1.00 0.00 C ATOM 623 C SER A 40 -6.019 -10.824 -2.376 1.00 0.00 C ATOM 624 O SER A 40 -7.044 -10.811 -3.057 1.00 0.00 O ATOM 625 CB SER A 40 -6.001 -9.862 -0.067 1.00 0.00 C ATOM 626 OG SER A 40 -7.196 -9.111 -0.193 1.00 0.00 O ATOM 0 H SER A 40 -4.444 -11.742 0.294 1.00 0.00 H new ATOM 0 HA SER A 40 -7.015 -11.657 -0.677 1.00 0.00 H new ATOM 0 HB2 SER A 40 -5.828 -10.103 0.982 1.00 0.00 H new ATOM 0 HB3 SER A 40 -5.154 -9.262 -0.400 1.00 0.00 H new ATOM 0 HG SER A 40 -7.126 -8.293 0.341 1.00 0.00 H new ATOM 632 N ARG A 41 -4.815 -10.560 -2.875 1.00 0.00 N ATOM 633 CA ARG A 41 -4.627 -10.231 -4.283 1.00 0.00 C ATOM 634 C ARG A 41 -4.537 -11.497 -5.130 1.00 0.00 C ATOM 635 O ARG A 41 -4.609 -12.611 -4.611 1.00 0.00 O ATOM 636 CB ARG A 41 -3.363 -9.389 -4.467 1.00 0.00 C ATOM 637 CG ARG A 41 -3.411 -8.052 -3.747 1.00 0.00 C ATOM 638 CD ARG A 41 -4.014 -6.967 -4.626 1.00 0.00 C ATOM 639 NE ARG A 41 -4.554 -5.862 -3.838 1.00 0.00 N ATOM 640 CZ ARG A 41 -5.578 -5.987 -3.001 1.00 0.00 C ATOM 641 NH1 ARG A 41 -6.169 -7.163 -2.843 1.00 0.00 N ATOM 642 NH2 ARG A 41 -6.011 -4.935 -2.319 1.00 0.00 N ATOM 0 H ARG A 41 -3.956 -10.568 -2.325 1.00 0.00 H new ATOM 0 HA ARG A 41 -5.491 -9.654 -4.614 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -2.504 -9.955 -4.107 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -3.206 -9.213 -5.531 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -3.998 -8.150 -2.834 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -2.404 -7.762 -3.449 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -3.253 -6.588 -5.308 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -4.806 -7.396 -5.239 1.00 0.00 H new ATOM 0 HE ARG A 41 -4.121 -4.944 -3.936 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -5.838 -7.974 -3.365 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -6.955 -7.256 -2.200 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.558 -4.029 -2.437 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -6.797 -5.032 -1.677 1.00 0.00 H new ATOM 656 N THR A 42 -4.379 -11.318 -6.438 1.00 0.00 N ATOM 657 CA THR A 42 -4.280 -12.444 -7.357 1.00 0.00 C ATOM 658 C THR A 42 -3.143 -12.244 -8.352 1.00 0.00 C ATOM 659 O THR A 42 -2.734 -11.115 -8.625 1.00 0.00 O ATOM 660 CB THR A 42 -5.595 -12.653 -8.133 1.00 0.00 C ATOM 661 OG1 THR A 42 -5.818 -11.554 -9.022 1.00 0.00 O ATOM 662 CG2 THR A 42 -6.771 -12.787 -7.178 1.00 0.00 C ATOM 0 H THR A 42 -4.317 -10.403 -6.884 1.00 0.00 H new ATOM 0 HA THR A 42 -4.078 -13.328 -6.752 1.00 0.00 H new ATOM 0 HB THR A 42 -5.509 -13.574 -8.709 1.00 0.00 H new ATOM 0 HG1 THR A 42 -6.655 -11.695 -9.513 1.00 0.00 H new ATOM 0 HG21 THR A 42 -7.688 -12.934 -7.749 1.00 0.00 H new ATOM 0 HG22 THR A 42 -6.611 -13.642 -6.522 1.00 0.00 H new ATOM 0 HG23 THR A 42 -6.858 -11.881 -6.578 1.00 0.00 H new ATOM 670 N VAL A 43 -2.634 -13.347 -8.892 1.00 0.00 N ATOM 671 CA VAL A 43 -1.544 -13.292 -9.859 1.00 0.00 C ATOM 672 C VAL A 43 -1.702 -12.103 -10.799 1.00 0.00 C ATOM 673 O VAL A 43 -0.741 -11.384 -11.076 1.00 0.00 O ATOM 674 CB VAL A 43 -1.468 -14.585 -10.693 1.00 0.00 C ATOM 675 CG1 VAL A 43 -0.430 -14.449 -11.796 1.00 0.00 C ATOM 676 CG2 VAL A 43 -1.157 -15.777 -9.800 1.00 0.00 C ATOM 0 H VAL A 43 -2.959 -14.289 -8.676 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.621 -13.181 -9.289 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.438 -14.753 -11.160 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -0.391 -15.372 -12.374 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -0.702 -13.621 -12.451 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.547 -14.256 -11.354 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.107 -16.682 -10.405 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.200 -15.619 -9.303 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.941 -15.885 -9.051 1.00 0.00 H new ATOM 686 N LEU A 44 -2.921 -11.899 -11.286 1.00 0.00 N ATOM 687 CA LEU A 44 -3.207 -10.795 -12.196 1.00 0.00 C ATOM 688 C LEU A 44 -2.999 -9.452 -11.504 1.00 0.00 C ATOM 689 O LEU A 44 -2.063 -8.719 -11.821 1.00 0.00 O ATOM 690 CB LEU A 44 -4.641 -10.896 -12.717 1.00 0.00 C ATOM 691 CG LEU A 44 -5.056 -12.256 -13.281 1.00 0.00 C ATOM 692 CD1 LEU A 44 -6.537 -12.260 -13.628 1.00 0.00 C ATOM 693 CD2 LEU A 44 -4.219 -12.605 -14.503 1.00 0.00 C ATOM 0 H LEU A 44 -3.727 -12.484 -11.066 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.516 -10.861 -13.037 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.321 -10.639 -11.904 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -4.777 -10.145 -13.495 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.880 -13.014 -12.517 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -6.814 -13.235 -14.028 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.121 -12.056 -12.731 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -6.738 -11.491 -14.374 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.528 -13.576 -14.891 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.362 -11.845 -15.271 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.166 -12.645 -14.224 1.00 0.00 H new ATOM 705 N GLN A 45 -3.877 -9.138 -10.557 1.00 0.00 N ATOM 706 CA GLN A 45 -3.788 -7.883 -9.819 1.00 0.00 C ATOM 707 C GLN A 45 -2.340 -7.564 -9.461 1.00 0.00 C ATOM 708 O GLN A 45 -1.876 -6.440 -9.652 1.00 0.00 O ATOM 709 CB GLN A 45 -4.636 -7.953 -8.548 1.00 0.00 C ATOM 710 CG GLN A 45 -6.096 -7.594 -8.771 1.00 0.00 C ATOM 711 CD GLN A 45 -6.945 -7.805 -7.533 1.00 0.00 C ATOM 712 OE1 GLN A 45 -7.387 -6.847 -6.898 1.00 0.00 O ATOM 713 NE2 GLN A 45 -7.178 -9.065 -7.182 1.00 0.00 N ATOM 0 H GLN A 45 -4.658 -9.735 -10.283 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.169 -7.087 -10.458 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.577 -8.961 -8.137 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -4.214 -7.279 -7.802 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -6.166 -6.552 -9.082 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -6.494 -8.197 -9.587 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -6.792 -9.829 -7.737 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -7.743 -9.269 -6.357 1.00 0.00 H new ATOM 722 N VAL A 46 -1.630 -8.560 -8.940 1.00 0.00 N ATOM 723 CA VAL A 46 -0.235 -8.385 -8.556 1.00 0.00 C ATOM 724 C VAL A 46 0.629 -8.040 -9.764 1.00 0.00 C ATOM 725 O VAL A 46 1.423 -7.100 -9.726 1.00 0.00 O ATOM 726 CB VAL A 46 0.325 -9.653 -7.884 1.00 0.00 C ATOM 727 CG1 VAL A 46 1.798 -9.475 -7.551 1.00 0.00 C ATOM 728 CG2 VAL A 46 -0.475 -9.991 -6.635 1.00 0.00 C ATOM 0 H VAL A 46 -1.999 -9.497 -8.774 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.204 -7.561 -7.844 1.00 0.00 H new ATOM 0 HB VAL A 46 0.233 -10.484 -8.583 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.176 -10.381 -7.077 1.00 0.00 H new ATOM 0 HG12 VAL A 46 2.358 -9.284 -8.467 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.918 -8.632 -6.870 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.066 -10.889 -6.173 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.417 -9.162 -5.930 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.516 -10.164 -6.906 1.00 0.00 H new ATOM 738 N LYS A 47 0.468 -8.807 -10.837 1.00 0.00 N ATOM 739 CA LYS A 47 1.231 -8.583 -12.059 1.00 0.00 C ATOM 740 C LYS A 47 1.122 -7.130 -12.510 1.00 0.00 C ATOM 741 O LYS A 47 2.101 -6.535 -12.962 1.00 0.00 O ATOM 742 CB LYS A 47 0.736 -9.511 -13.171 1.00 0.00 C ATOM 743 CG LYS A 47 1.390 -10.882 -13.155 1.00 0.00 C ATOM 744 CD LYS A 47 0.678 -11.850 -14.085 1.00 0.00 C ATOM 745 CE LYS A 47 0.925 -11.504 -15.545 1.00 0.00 C ATOM 746 NZ LYS A 47 -0.007 -10.450 -16.031 1.00 0.00 N ATOM 0 H LYS A 47 -0.184 -9.590 -10.885 1.00 0.00 H new ATOM 0 HA LYS A 47 2.278 -8.803 -11.849 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -0.343 -9.631 -13.079 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.923 -9.040 -14.136 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.435 -10.791 -13.453 1.00 0.00 H new ATOM 0 HG3 LYS A 47 1.381 -11.278 -12.140 1.00 0.00 H new ATOM 0 HD2 LYS A 47 1.022 -12.865 -13.887 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -0.393 -11.831 -13.882 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.953 -11.164 -15.669 1.00 0.00 H new ATOM 0 HE3 LYS A 47 0.810 -12.400 -16.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -0.433 -10.751 -16.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -0.757 -10.298 -15.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 0.517 -9.563 -16.176 1.00 0.00 H new ATOM 760 N SER A 48 -0.073 -6.563 -12.381 1.00 0.00 N ATOM 761 CA SER A 48 -0.309 -5.179 -12.777 1.00 0.00 C ATOM 762 C SER A 48 0.372 -4.214 -11.812 1.00 0.00 C ATOM 763 O SER A 48 1.235 -3.430 -12.206 1.00 0.00 O ATOM 764 CB SER A 48 -1.811 -4.891 -12.830 1.00 0.00 C ATOM 765 OG SER A 48 -2.064 -3.594 -13.342 1.00 0.00 O ATOM 0 H SER A 48 -0.893 -7.040 -12.006 1.00 0.00 H new ATOM 0 HA SER A 48 0.117 -5.033 -13.770 1.00 0.00 H new ATOM 0 HB2 SER A 48 -2.305 -5.635 -13.455 1.00 0.00 H new ATOM 0 HB3 SER A 48 -2.237 -4.980 -11.831 1.00 0.00 H new ATOM 0 HG SER A 48 -3.031 -3.435 -13.367 1.00 0.00 H new ATOM 771 N TYR A 49 -0.024 -4.277 -10.545 1.00 0.00 N ATOM 772 CA TYR A 49 0.545 -3.407 -9.523 1.00 0.00 C ATOM 773 C TYR A 49 2.056 -3.279 -9.696 1.00 0.00 C ATOM 774 O TYR A 49 2.612 -2.185 -9.606 1.00 0.00 O ATOM 775 CB TYR A 49 0.224 -3.947 -8.128 1.00 0.00 C ATOM 776 CG TYR A 49 1.014 -3.281 -7.024 1.00 0.00 C ATOM 777 CD1 TYR A 49 0.556 -2.116 -6.421 1.00 0.00 C ATOM 778 CD2 TYR A 49 2.219 -3.816 -6.586 1.00 0.00 C ATOM 779 CE1 TYR A 49 1.275 -1.504 -5.413 1.00 0.00 C ATOM 780 CE2 TYR A 49 2.944 -3.211 -5.577 1.00 0.00 C ATOM 781 CZ TYR A 49 2.468 -2.055 -4.994 1.00 0.00 C ATOM 782 OH TYR A 49 3.188 -1.449 -3.990 1.00 0.00 O ATOM 0 H TYR A 49 -0.736 -4.921 -10.202 1.00 0.00 H new ATOM 0 HA TYR A 49 0.100 -2.418 -9.634 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -0.840 -3.815 -7.932 1.00 0.00 H new ATOM 0 HB3 TYR A 49 0.421 -5.019 -8.108 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -0.378 -1.682 -6.746 1.00 0.00 H new ATOM 0 HD2 TYR A 49 2.595 -4.720 -7.042 1.00 0.00 H new ATOM 0 HE1 TYR A 49 0.905 -0.599 -4.955 1.00 0.00 H new ATOM 0 HE2 TYR A 49 3.878 -3.641 -5.247 1.00 0.00 H new ATOM 0 HH TYR A 49 4.002 -1.965 -3.814 1.00 0.00 H new ATOM 792 N ALA A 50 2.714 -4.407 -9.945 1.00 0.00 N ATOM 793 CA ALA A 50 4.159 -4.422 -10.133 1.00 0.00 C ATOM 794 C ALA A 50 4.625 -3.195 -10.909 1.00 0.00 C ATOM 795 O ALA A 50 5.602 -2.547 -10.535 1.00 0.00 O ATOM 796 CB ALA A 50 4.584 -5.695 -10.850 1.00 0.00 C ATOM 0 H ALA A 50 2.269 -5.322 -10.021 1.00 0.00 H new ATOM 0 HA ALA A 50 4.629 -4.397 -9.150 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.666 -5.693 -10.984 1.00 0.00 H new ATOM 0 HB2 ALA A 50 4.293 -6.561 -10.256 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.098 -5.743 -11.824 1.00 0.00 H new ATOM 802 N ARG A 51 3.919 -2.882 -11.991 1.00 0.00 N ATOM 803 CA ARG A 51 4.262 -1.733 -12.820 1.00 0.00 C ATOM 804 C ARG A 51 3.914 -0.427 -12.111 1.00 0.00 C ATOM 805 O ARG A 51 4.601 0.581 -12.275 1.00 0.00 O ATOM 806 CB ARG A 51 3.530 -1.808 -14.161 1.00 0.00 C ATOM 807 CG ARG A 51 2.171 -1.128 -14.153 1.00 0.00 C ATOM 808 CD ARG A 51 1.519 -1.169 -15.526 1.00 0.00 C ATOM 809 NE ARG A 51 0.165 -0.622 -15.505 1.00 0.00 N ATOM 810 CZ ARG A 51 -0.746 -0.878 -16.438 1.00 0.00 C ATOM 811 NH1 ARG A 51 -0.449 -1.670 -17.459 1.00 0.00 N ATOM 812 NH2 ARG A 51 -1.957 -0.343 -16.349 1.00 0.00 N ATOM 0 H ARG A 51 3.107 -3.408 -12.314 1.00 0.00 H new ATOM 0 HA ARG A 51 5.337 -1.754 -12.999 1.00 0.00 H new ATOM 0 HB2 ARG A 51 4.151 -1.350 -14.930 1.00 0.00 H new ATOM 0 HB3 ARG A 51 3.401 -2.855 -14.437 1.00 0.00 H new ATOM 0 HG2 ARG A 51 1.522 -1.617 -13.426 1.00 0.00 H new ATOM 0 HG3 ARG A 51 2.283 -0.092 -13.833 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.127 -0.605 -16.233 1.00 0.00 H new ATOM 0 HD3 ARG A 51 1.489 -2.199 -15.882 1.00 0.00 H new ATOM 0 HE ARG A 51 -0.096 -0.010 -14.732 1.00 0.00 H new ATOM 0 HH11 ARG A 51 0.480 -2.084 -17.530 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -1.150 -1.865 -18.174 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -2.189 0.265 -15.564 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -2.656 -0.540 -17.066 1.00 0.00 H new ATOM 826 N GLN A 52 2.842 -0.454 -11.326 1.00 0.00 N ATOM 827 CA GLN A 52 2.403 0.728 -10.593 1.00 0.00 C ATOM 828 C GLN A 52 3.435 1.136 -9.548 1.00 0.00 C ATOM 829 O GLN A 52 3.636 2.323 -9.290 1.00 0.00 O ATOM 830 CB GLN A 52 1.054 0.464 -9.920 1.00 0.00 C ATOM 831 CG GLN A 52 0.204 1.713 -9.752 1.00 0.00 C ATOM 832 CD GLN A 52 -0.733 1.626 -8.564 1.00 0.00 C ATOM 833 OE1 GLN A 52 -0.429 2.128 -7.481 1.00 0.00 O ATOM 834 NE2 GLN A 52 -1.880 0.986 -8.760 1.00 0.00 N ATOM 0 H GLN A 52 2.262 -1.280 -11.181 1.00 0.00 H new ATOM 0 HA GLN A 52 2.293 1.546 -11.305 1.00 0.00 H new ATOM 0 HB2 GLN A 52 0.500 -0.266 -10.510 1.00 0.00 H new ATOM 0 HB3 GLN A 52 1.227 0.018 -8.941 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.856 2.578 -9.633 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -0.379 1.876 -10.659 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -2.091 0.585 -9.674 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -2.550 0.895 -7.996 1.00 0.00 H new ATOM 843 N TYR A 53 4.087 0.145 -8.949 1.00 0.00 N ATOM 844 CA TYR A 53 5.097 0.401 -7.929 1.00 0.00 C ATOM 845 C TYR A 53 6.228 1.260 -8.486 1.00 0.00 C ATOM 846 O TYR A 53 6.484 2.362 -8.000 1.00 0.00 O ATOM 847 CB TYR A 53 5.658 -0.918 -7.395 1.00 0.00 C ATOM 848 CG TYR A 53 6.727 -0.739 -6.342 1.00 0.00 C ATOM 849 CD1 TYR A 53 6.524 0.102 -5.254 1.00 0.00 C ATOM 850 CD2 TYR A 53 7.941 -1.408 -6.434 1.00 0.00 C ATOM 851 CE1 TYR A 53 7.498 0.269 -4.289 1.00 0.00 C ATOM 852 CE2 TYR A 53 8.921 -1.248 -5.473 1.00 0.00 C ATOM 853 CZ TYR A 53 8.694 -0.408 -4.402 1.00 0.00 C ATOM 854 OH TYR A 53 9.668 -0.244 -3.444 1.00 0.00 O ATOM 0 H TYR A 53 3.934 -0.843 -9.152 1.00 0.00 H new ATOM 0 HA TYR A 53 4.622 0.944 -7.111 1.00 0.00 H new ATOM 0 HB2 TYR A 53 4.842 -1.507 -6.976 1.00 0.00 H new ATOM 0 HB3 TYR A 53 6.070 -1.491 -8.226 1.00 0.00 H new ATOM 0 HD1 TYR A 53 5.589 0.634 -5.162 1.00 0.00 H new ATOM 0 HD2 TYR A 53 8.122 -2.065 -7.272 1.00 0.00 H new ATOM 0 HE1 TYR A 53 7.324 0.927 -3.450 1.00 0.00 H new ATOM 0 HE2 TYR A 53 9.859 -1.777 -5.560 1.00 0.00 H new ATOM 0 HH TYR A 53 10.104 -1.104 -3.270 1.00 0.00 H new ATOM 864 N PHE A 54 6.902 0.747 -9.510 1.00 0.00 N ATOM 865 CA PHE A 54 8.007 1.466 -10.135 1.00 0.00 C ATOM 866 C PHE A 54 7.548 2.828 -10.648 1.00 0.00 C ATOM 867 O PHE A 54 8.350 3.750 -10.797 1.00 0.00 O ATOM 868 CB PHE A 54 8.591 0.644 -11.286 1.00 0.00 C ATOM 869 CG PHE A 54 9.160 -0.676 -10.852 1.00 0.00 C ATOM 870 CD1 PHE A 54 10.306 -0.730 -10.076 1.00 0.00 C ATOM 871 CD2 PHE A 54 8.548 -1.864 -11.220 1.00 0.00 C ATOM 872 CE1 PHE A 54 10.832 -1.944 -9.674 1.00 0.00 C ATOM 873 CE2 PHE A 54 9.069 -3.080 -10.821 1.00 0.00 C ATOM 874 CZ PHE A 54 10.213 -3.120 -10.048 1.00 0.00 C ATOM 0 H PHE A 54 6.703 -0.163 -9.925 1.00 0.00 H new ATOM 0 HA PHE A 54 8.779 1.623 -9.382 1.00 0.00 H new ATOM 0 HB2 PHE A 54 7.812 0.468 -12.028 1.00 0.00 H new ATOM 0 HB3 PHE A 54 9.373 1.224 -11.776 1.00 0.00 H new ATOM 0 HD1 PHE A 54 10.795 0.187 -9.781 1.00 0.00 H new ATOM 0 HD2 PHE A 54 7.654 -1.839 -11.825 1.00 0.00 H new ATOM 0 HE1 PHE A 54 11.726 -1.972 -9.068 1.00 0.00 H new ATOM 0 HE2 PHE A 54 8.582 -3.999 -11.113 1.00 0.00 H new ATOM 0 HZ PHE A 54 10.623 -4.070 -9.737 1.00 0.00 H new