USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 353 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 52 SER OG : rot 39:sc= 1.2 USER MOD Set 1.2: A 55 SER OG : rot 32:sc= 1.65 USER MOD Set 2.1: A 29 SER OG : rot -120:sc= -0.267 USER MOD Set 2.2: A 36 HIS : +bothHN:sc= 0.889 K(o=0.62,f=-6.1!) USER MOD Single : A 16 GLN : amide:sc= 0.678 K(o=0.68,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 1.16 K(o=1.2,f=-0.0024) USER MOD Single : A 34 GLN : amide:sc= 1.75 K(o=1.8,f=-6.3!) USER MOD Single : A 40 TYR OH : rot -43:sc= 1.15 USER MOD Single : A 46 ASN : amide:sc= -2.16! X(o=-2.2!,f=-2.3) USER MOD Single : A 48 ASN : amide:sc= 1.83 K(o=1.8,f=-6.8!) USER MOD Single : A 49 ASN : amide:sc= 0.524 K(o=0.52,f=-5.2!) USER MOD Single : A 51 HIS : no HD1:sc= -0.514 X(o=-0.51,f=-0.021) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -7.676 -0.978 0.596 1.00 1.00 N ATOM 115 CA ALA A 9 -6.768 0.102 0.251 1.00 1.00 C ATOM 116 C ALA A 9 -5.715 -0.388 -0.737 1.00 1.00 C ATOM 117 O ALA A 9 -5.484 0.273 -1.740 1.00 1.00 O ATOM 118 CB ALA A 9 -6.087 0.689 1.488 1.00 1.00 C ATOM 0 HA ALA A 9 -7.360 0.892 -0.211 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -5.416 1.494 1.187 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -6.843 1.082 2.168 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -5.515 -0.090 1.993 1.00 1.00 H new ATOM 124 N CYS A 10 -5.100 -1.547 -0.509 1.00 1.00 N ATOM 125 CA CYS A 10 -4.001 -1.999 -1.348 1.00 1.00 C ATOM 126 C CYS A 10 -4.424 -2.225 -2.809 1.00 1.00 C ATOM 127 O CYS A 10 -3.584 -2.140 -3.704 1.00 1.00 O ATOM 128 CB CYS A 10 -3.339 -3.222 -0.704 1.00 1.00 C ATOM 129 SG CYS A 10 -3.991 -4.855 -1.111 1.00 1.00 S ATOM 0 H CYS A 10 -5.346 -2.185 0.248 1.00 1.00 H new ATOM 0 HA CYS A 10 -3.254 -1.207 -1.406 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.282 -3.209 -0.972 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -3.395 -3.101 0.378 1.00 1.00 H new ATOM 134 N VAL A 11 -5.708 -2.474 -3.074 1.00 1.00 N ATOM 135 CA VAL A 11 -6.259 -2.587 -4.419 1.00 1.00 C ATOM 136 C VAL A 11 -6.623 -1.189 -4.955 1.00 1.00 C ATOM 137 O VAL A 11 -6.520 -0.955 -6.161 1.00 1.00 O ATOM 138 CB VAL A 11 -7.456 -3.569 -4.377 1.00 1.00 C ATOM 139 CG1 VAL A 11 -8.151 -3.753 -5.736 1.00 1.00 C ATOM 140 CG2 VAL A 11 -7.014 -4.962 -3.888 1.00 1.00 C ATOM 0 H VAL A 11 -6.406 -2.605 -2.342 1.00 1.00 H new ATOM 0 HA VAL A 11 -5.527 -2.994 -5.117 1.00 1.00 H new ATOM 0 HB VAL A 11 -8.165 -3.115 -3.685 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -8.979 -4.454 -5.629 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -8.531 -2.792 -6.083 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -7.436 -4.143 -6.460 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -7.875 -5.631 -3.868 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -6.259 -5.362 -4.564 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -6.596 -4.880 -2.885 1.00 1.00 H new ATOM 150 N LEU A 12 -7.010 -0.251 -4.082 1.00 1.00 N ATOM 151 CA LEU A 12 -7.435 1.100 -4.431 1.00 1.00 C ATOM 152 C LEU A 12 -6.307 1.938 -5.024 1.00 1.00 C ATOM 153 O LEU A 12 -5.217 2.000 -4.449 1.00 1.00 O ATOM 154 CB LEU A 12 -8.120 1.755 -3.227 1.00 1.00 C ATOM 155 CG LEU A 12 -8.238 3.283 -3.084 1.00 1.00 C ATOM 156 CD1 LEU A 12 -8.995 3.967 -4.226 1.00 1.00 C ATOM 157 CD2 LEU A 12 -8.983 3.558 -1.769 1.00 1.00 C ATOM 0 H LEU A 12 -7.035 -0.424 -3.077 1.00 1.00 H new ATOM 0 HA LEU A 12 -8.171 1.036 -5.233 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -9.134 1.357 -3.188 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -7.602 1.396 -2.338 1.00 1.00 H new ATOM 0 HG LEU A 12 -7.228 3.694 -3.103 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -9.032 5.041 -4.046 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.483 3.774 -5.169 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -10.010 3.573 -4.277 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -9.088 4.634 -1.629 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -9.971 3.099 -1.807 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -8.419 3.137 -0.937 1.00 1.00 H new ATOM 169 N PRO A 13 -6.552 2.599 -6.169 1.00 1.00 N ATOM 170 CA PRO A 13 -5.615 3.528 -6.774 1.00 1.00 C ATOM 171 C PRO A 13 -5.078 4.573 -5.787 1.00 1.00 C ATOM 172 O PRO A 13 -5.726 4.968 -4.814 1.00 1.00 O ATOM 173 CB PRO A 13 -6.377 4.191 -7.922 1.00 1.00 C ATOM 174 CG PRO A 13 -7.428 3.151 -8.317 1.00 1.00 C ATOM 175 CD PRO A 13 -7.727 2.419 -7.010 1.00 1.00 C ATOM 0 HA PRO A 13 -4.728 2.998 -7.120 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -6.840 5.126 -7.607 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -5.716 4.428 -8.756 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -8.322 3.622 -8.725 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -7.050 2.470 -9.079 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -8.616 2.827 -6.530 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -7.919 1.361 -7.191 1.00 1.00 H new ATOM 183 N ALA A 14 -3.879 5.064 -6.090 1.00 1.00 N ATOM 184 CA ALA A 14 -3.237 6.125 -5.335 1.00 1.00 C ATOM 185 C ALA A 14 -3.763 7.470 -5.837 1.00 1.00 C ATOM 186 O ALA A 14 -3.933 7.654 -7.042 1.00 1.00 O ATOM 187 CB ALA A 14 -1.720 6.036 -5.528 1.00 1.00 C ATOM 0 H ALA A 14 -3.323 4.729 -6.877 1.00 1.00 H new ATOM 0 HA ALA A 14 -3.460 6.026 -4.273 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -1.234 6.831 -4.963 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -1.364 5.069 -5.173 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -1.481 6.145 -6.586 1.00 1.00 H new ATOM 193 N VAL A 15 -3.929 8.428 -4.929 1.00 1.00 N ATOM 194 CA VAL A 15 -4.336 9.797 -5.220 1.00 1.00 C ATOM 195 C VAL A 15 -3.329 10.709 -4.530 1.00 1.00 C ATOM 196 O VAL A 15 -2.781 10.370 -3.479 1.00 1.00 O ATOM 197 CB VAL A 15 -5.783 10.017 -4.734 1.00 1.00 C ATOM 198 CG1 VAL A 15 -6.218 11.486 -4.625 1.00 1.00 C ATOM 199 CG2 VAL A 15 -6.770 9.282 -5.655 1.00 1.00 C ATOM 0 H VAL A 15 -3.778 8.265 -3.934 1.00 1.00 H new ATOM 0 HA VAL A 15 -4.338 10.016 -6.288 1.00 1.00 H new ATOM 0 HB VAL A 15 -5.799 9.614 -3.721 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -7.249 11.535 -4.276 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -5.571 12.006 -3.919 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -6.143 11.961 -5.603 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -7.788 9.445 -5.301 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -6.673 9.664 -6.671 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -6.550 8.215 -5.647 1.00 1.00 H new ATOM 209 N GLN A 16 -3.082 11.865 -5.142 1.00 1.00 N ATOM 210 CA GLN A 16 -2.154 12.849 -4.603 1.00 1.00 C ATOM 211 C GLN A 16 -2.810 13.627 -3.468 1.00 1.00 C ATOM 212 O GLN A 16 -2.237 13.712 -2.388 1.00 1.00 O ATOM 213 CB GLN A 16 -1.656 13.826 -5.674 1.00 1.00 C ATOM 214 CG GLN A 16 -0.985 13.156 -6.875 1.00 1.00 C ATOM 215 CD GLN A 16 -0.067 14.174 -7.537 1.00 1.00 C ATOM 216 OE1 GLN A 16 -0.507 15.022 -8.304 1.00 1.00 O ATOM 217 NE2 GLN A 16 1.204 14.158 -7.180 1.00 1.00 N ATOM 0 H GLN A 16 -3.518 12.143 -6.021 1.00 1.00 H new ATOM 0 HA GLN A 16 -1.291 12.301 -4.226 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -2.499 14.419 -6.028 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -0.949 14.518 -5.217 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -0.416 12.283 -6.554 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -1.736 12.805 -7.583 1.00 1.00 H new ATOM 0 HE21 GLN A 16 1.545 13.441 -6.540 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.845 14.863 -7.544 1.00 1.00 H new ATOM 226 N GLY A 17 -3.983 14.201 -3.736 1.00 1.00 N ATOM 227 CA GLY A 17 -4.706 15.084 -2.836 1.00 1.00 C ATOM 228 C GLY A 17 -4.907 16.450 -3.490 1.00 1.00 C ATOM 229 O GLY A 17 -4.428 16.665 -4.613 1.00 1.00 O ATOM 0 H GLY A 17 -4.469 14.055 -4.621 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -5.672 14.647 -2.584 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -4.154 15.197 -1.903 1.00 1.00 H new ATOM 233 N PRO A 18 -5.622 17.375 -2.828 1.00 1.00 N ATOM 234 CA PRO A 18 -5.857 18.716 -3.348 1.00 1.00 C ATOM 235 C PRO A 18 -4.599 19.591 -3.262 1.00 1.00 C ATOM 236 O PRO A 18 -4.361 20.409 -4.152 1.00 1.00 O ATOM 237 CB PRO A 18 -7.015 19.273 -2.510 1.00 1.00 C ATOM 238 CG PRO A 18 -6.921 18.524 -1.179 1.00 1.00 C ATOM 239 CD PRO A 18 -6.327 17.167 -1.568 1.00 1.00 C ATOM 0 HA PRO A 18 -6.107 18.702 -4.409 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -6.919 20.349 -2.367 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -7.975 19.100 -2.996 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -6.285 19.050 -0.467 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -7.899 18.414 -0.711 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -5.647 16.805 -0.797 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -7.110 16.417 -1.680 1.00 1.00 H new ATOM 247 N CYS A 19 -3.777 19.433 -2.219 1.00 1.00 N ATOM 248 CA CYS A 19 -2.598 20.268 -2.009 1.00 1.00 C ATOM 249 C CYS A 19 -1.505 19.934 -3.018 1.00 1.00 C ATOM 250 O CYS A 19 -1.508 18.882 -3.655 1.00 1.00 O ATOM 251 CB CYS A 19 -2.063 20.120 -0.585 1.00 1.00 C ATOM 252 SG CYS A 19 -3.370 20.235 0.651 1.00 1.00 S ATOM 0 H CYS A 19 -3.913 18.723 -1.500 1.00 1.00 H new ATOM 0 HA CYS A 19 -2.901 21.305 -2.156 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -1.557 19.160 -0.487 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -1.318 20.893 -0.397 1.00 1.00 H new ATOM 257 N ARG A 20 -0.571 20.869 -3.180 1.00 1.00 N ATOM 258 CA ARG A 20 0.555 20.808 -4.126 1.00 1.00 C ATOM 259 C ARG A 20 1.923 20.654 -3.463 1.00 1.00 C ATOM 260 O ARG A 20 2.954 20.737 -4.125 1.00 1.00 O ATOM 261 CB ARG A 20 0.496 21.913 -5.185 1.00 1.00 C ATOM 262 CG ARG A 20 -0.429 21.616 -6.383 1.00 1.00 C ATOM 263 CD ARG A 20 -1.916 21.317 -6.141 1.00 1.00 C ATOM 264 NE ARG A 20 -2.479 20.494 -7.227 1.00 1.00 N ATOM 265 CZ ARG A 20 -2.997 19.256 -7.134 1.00 1.00 C ATOM 266 NH1 ARG A 20 -2.893 18.533 -6.027 1.00 1.00 N ATOM 267 NH2 ARG A 20 -3.618 18.723 -8.182 1.00 1.00 N ATOM 0 H ARG A 20 -0.573 21.730 -2.634 1.00 1.00 H new ATOM 0 HA ARG A 20 0.425 19.873 -4.670 1.00 1.00 H new ATOM 0 HB2 ARG A 20 0.164 22.835 -4.708 1.00 1.00 H new ATOM 0 HB3 ARG A 20 1.504 22.092 -5.559 1.00 1.00 H new ATOM 0 HG2 ARG A 20 -0.374 22.471 -7.056 1.00 1.00 H new ATOM 0 HG3 ARG A 20 -0.008 20.763 -6.916 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -2.035 20.799 -5.190 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -2.470 22.253 -6.066 1.00 1.00 H new ATOM 0 HE ARG A 20 -2.475 20.912 -8.157 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -2.409 18.913 -5.213 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -3.297 17.597 -5.989 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -3.699 19.252 -9.050 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -4.013 17.785 -8.118 1.00 1.00 H new ATOM 281 N GLY A 21 1.927 20.517 -2.144 1.00 1.00 N ATOM 282 CA GLY A 21 3.149 20.204 -1.410 1.00 1.00 C ATOM 283 C GLY A 21 3.411 18.744 -1.815 1.00 1.00 C ATOM 284 O GLY A 21 2.455 18.058 -2.172 1.00 1.00 O ATOM 0 H GLY A 21 1.098 20.617 -1.559 1.00 1.00 H new ATOM 0 HA2 GLY A 21 3.973 20.859 -1.694 1.00 1.00 H new ATOM 0 HA3 GLY A 21 3.015 20.309 -0.333 1.00 1.00 H new ATOM 288 N TRP A 22 4.629 18.213 -1.739 1.00 1.00 N ATOM 289 CA TRP A 22 4.923 16.887 -2.248 1.00 1.00 C ATOM 290 C TRP A 22 5.660 16.104 -1.174 1.00 1.00 C ATOM 291 O TRP A 22 6.677 16.539 -0.639 1.00 1.00 O ATOM 292 CB TRP A 22 5.729 17.010 -3.547 1.00 1.00 C ATOM 293 CG TRP A 22 5.059 17.683 -4.720 1.00 1.00 C ATOM 294 CD1 TRP A 22 5.685 18.555 -5.542 1.00 1.00 C ATOM 295 CD2 TRP A 22 3.685 17.577 -5.239 1.00 1.00 C ATOM 296 NE1 TRP A 22 4.814 19.001 -6.512 1.00 1.00 N ATOM 297 CE2 TRP A 22 3.568 18.430 -6.378 1.00 1.00 C ATOM 298 CE3 TRP A 22 2.519 16.863 -4.881 1.00 1.00 C ATOM 299 CZ2 TRP A 22 2.377 18.563 -7.112 1.00 1.00 C ATOM 300 CZ3 TRP A 22 1.313 17.000 -5.594 1.00 1.00 C ATOM 301 CH2 TRP A 22 1.240 17.838 -6.717 1.00 1.00 C ATOM 0 H TRP A 22 5.430 18.690 -1.325 1.00 1.00 H new ATOM 0 HA TRP A 22 4.008 16.344 -2.487 1.00 1.00 H new ATOM 0 HB2 TRP A 22 6.646 17.556 -3.324 1.00 1.00 H new ATOM 0 HB3 TRP A 22 6.023 16.007 -3.857 1.00 1.00 H new ATOM 0 HD1 TRP A 22 6.718 18.858 -5.451 1.00 1.00 H new ATOM 0 HE1 TRP A 22 5.062 19.671 -7.240 1.00 1.00 H new ATOM 0 HE3 TRP A 22 2.554 16.192 -4.035 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 2.336 19.216 -7.971 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 0.437 16.456 -5.274 1.00 1.00 H new ATOM 0 HH2 TRP A 22 0.318 17.925 -7.273 1.00 1.00 H new ATOM 312 N GLU A 23 5.095 14.948 -0.875 1.00 1.00 N ATOM 313 CA GLU A 23 5.441 14.001 0.169 1.00 1.00 C ATOM 314 C GLU A 23 5.511 12.600 -0.492 1.00 1.00 C ATOM 315 O GLU A 23 4.495 12.125 -0.997 1.00 1.00 O ATOM 316 CB GLU A 23 4.340 14.165 1.242 1.00 1.00 C ATOM 317 CG GLU A 23 4.235 13.091 2.319 1.00 1.00 C ATOM 318 CD GLU A 23 5.377 13.016 3.331 1.00 1.00 C ATOM 319 OE1 GLU A 23 6.448 12.492 2.970 1.00 1.00 O ATOM 320 OE2 GLU A 23 5.048 13.019 4.539 1.00 1.00 O ATOM 0 H GLU A 23 4.297 14.615 -1.416 1.00 1.00 H new ATOM 0 HA GLU A 23 6.407 14.156 0.651 1.00 1.00 H new ATOM 0 HB2 GLU A 23 4.495 15.123 1.738 1.00 1.00 H new ATOM 0 HB3 GLU A 23 3.379 14.222 0.731 1.00 1.00 H new ATOM 0 HG2 GLU A 23 3.306 13.249 2.867 1.00 1.00 H new ATOM 0 HG3 GLU A 23 4.154 12.122 1.826 1.00 1.00 H new ATOM 327 N PRO A 24 6.675 11.928 -0.580 1.00 1.00 N ATOM 328 CA PRO A 24 6.800 10.587 -1.164 1.00 1.00 C ATOM 329 C PRO A 24 6.069 9.559 -0.304 1.00 1.00 C ATOM 330 O PRO A 24 6.204 9.480 0.924 1.00 1.00 O ATOM 331 CB PRO A 24 8.305 10.312 -1.232 1.00 1.00 C ATOM 332 CG PRO A 24 8.880 11.158 -0.098 1.00 1.00 C ATOM 333 CD PRO A 24 7.963 12.379 -0.073 1.00 1.00 C ATOM 0 HA PRO A 24 6.348 10.522 -2.154 1.00 1.00 H new ATOM 0 HB2 PRO A 24 8.525 9.254 -1.093 1.00 1.00 H new ATOM 0 HB3 PRO A 24 8.721 10.600 -2.197 1.00 1.00 H new ATOM 0 HG2 PRO A 24 8.864 10.623 0.851 1.00 1.00 H new ATOM 0 HG3 PRO A 24 9.916 11.437 -0.289 1.00 1.00 H new ATOM 0 HD2 PRO A 24 7.867 12.773 0.939 1.00 1.00 H new ATOM 0 HD3 PRO A 24 8.366 13.181 -0.691 1.00 1.00 H new ATOM 341 N ARG A 25 5.300 8.719 -0.982 1.00 1.00 N ATOM 342 CA ARG A 25 4.610 7.585 -0.400 1.00 1.00 C ATOM 343 C ARG A 25 4.839 6.375 -1.272 1.00 1.00 C ATOM 344 O ARG A 25 5.510 6.454 -2.295 1.00 1.00 O ATOM 345 CB ARG A 25 3.118 7.913 -0.222 1.00 1.00 C ATOM 346 CG ARG A 25 2.883 8.879 0.938 1.00 1.00 C ATOM 347 CD ARG A 25 3.251 8.242 2.280 1.00 1.00 C ATOM 348 NE ARG A 25 2.943 9.152 3.380 1.00 1.00 N ATOM 349 CZ ARG A 25 3.768 10.090 3.847 1.00 1.00 C ATOM 350 NH1 ARG A 25 5.041 10.135 3.443 1.00 1.00 N ATOM 351 NH2 ARG A 25 3.310 10.970 4.733 1.00 1.00 N ATOM 0 H ARG A 25 5.136 8.814 -1.984 1.00 1.00 H new ATOM 0 HA ARG A 25 5.003 7.362 0.592 1.00 1.00 H new ATOM 0 HB2 ARG A 25 2.730 8.349 -1.142 1.00 1.00 H new ATOM 0 HB3 ARG A 25 2.562 6.992 -0.046 1.00 1.00 H new ATOM 0 HG2 ARG A 25 3.476 9.781 0.787 1.00 1.00 H new ATOM 0 HG3 ARG A 25 1.837 9.184 0.953 1.00 1.00 H new ATOM 0 HD2 ARG A 25 2.703 7.308 2.408 1.00 1.00 H new ATOM 0 HD3 ARG A 25 4.312 7.993 2.292 1.00 1.00 H new ATOM 0 HE ARG A 25 2.029 9.064 3.824 1.00 1.00 H new ATOM 0 HH11 ARG A 25 5.388 9.449 2.773 1.00 1.00 H new ATOM 0 HH12 ARG A 25 5.666 10.856 3.805 1.00 1.00 H new ATOM 0 HH21 ARG A 25 2.340 10.921 5.046 1.00 1.00 H new ATOM 0 HH22 ARG A 25 3.928 11.693 5.100 1.00 1.00 H new ATOM 365 N TRP A 26 4.309 5.250 -0.827 1.00 1.00 N ATOM 366 CA TRP A 26 4.301 3.966 -1.479 1.00 1.00 C ATOM 367 C TRP A 26 2.837 3.538 -1.524 1.00 1.00 C ATOM 368 O TRP A 26 2.101 3.831 -0.581 1.00 1.00 O ATOM 369 CB TRP A 26 5.191 3.007 -0.672 1.00 1.00 C ATOM 370 CG TRP A 26 6.659 3.275 -0.782 1.00 1.00 C ATOM 371 CD1 TRP A 26 7.344 4.270 -0.173 1.00 1.00 C ATOM 372 CD2 TRP A 26 7.612 2.612 -1.650 1.00 1.00 C ATOM 373 NE1 TRP A 26 8.649 4.275 -0.625 1.00 1.00 N ATOM 374 CE2 TRP A 26 8.846 3.322 -1.605 1.00 1.00 C ATOM 375 CE3 TRP A 26 7.529 1.503 -2.506 1.00 1.00 C ATOM 376 CZ2 TRP A 26 9.924 2.989 -2.439 1.00 1.00 C ATOM 377 CZ3 TRP A 26 8.562 1.225 -3.418 1.00 1.00 C ATOM 378 CH2 TRP A 26 9.766 1.950 -3.373 1.00 1.00 C ATOM 0 H TRP A 26 3.835 5.215 0.076 1.00 1.00 H new ATOM 0 HA TRP A 26 4.702 3.980 -2.493 1.00 1.00 H new ATOM 0 HB2 TRP A 26 4.903 3.062 0.378 1.00 1.00 H new ATOM 0 HB3 TRP A 26 4.996 1.987 -1.003 1.00 1.00 H new ATOM 0 HD1 TRP A 26 6.934 4.955 0.554 1.00 1.00 H new ATOM 0 HE1 TRP A 26 9.375 4.903 -0.279 1.00 1.00 H new ATOM 0 HE3 TRP A 26 6.664 0.858 -2.464 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 10.860 3.522 -2.365 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 8.430 0.450 -4.158 1.00 1.00 H new ATOM 0 HH2 TRP A 26 10.568 1.709 -4.055 1.00 1.00 H new ATOM 389 N ALA A 27 2.417 2.878 -2.601 1.00 1.00 N ATOM 390 CA ALA A 27 1.082 2.316 -2.762 1.00 1.00 C ATOM 391 C ALA A 27 1.229 0.938 -3.393 1.00 1.00 C ATOM 392 O ALA A 27 2.117 0.750 -4.235 1.00 1.00 O ATOM 393 CB ALA A 27 0.219 3.210 -3.659 1.00 1.00 C ATOM 0 H ALA A 27 3.017 2.716 -3.410 1.00 1.00 H new ATOM 0 HA ALA A 27 0.591 2.246 -1.791 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -0.773 2.770 -3.765 1.00 1.00 H new ATOM 0 HB2 ALA A 27 0.131 4.199 -3.210 1.00 1.00 H new ATOM 0 HB3 ALA A 27 0.684 3.297 -4.641 1.00 1.00 H new ATOM 399 N TYR A 28 0.378 -0.005 -2.995 1.00 1.00 N ATOM 400 CA TYR A 28 0.355 -1.349 -3.556 1.00 1.00 C ATOM 401 C TYR A 28 -0.419 -1.330 -4.863 1.00 1.00 C ATOM 402 O TYR A 28 -1.339 -0.539 -5.059 1.00 1.00 O ATOM 403 CB TYR A 28 -0.309 -2.334 -2.581 1.00 1.00 C ATOM 404 CG TYR A 28 -0.218 -3.811 -2.960 1.00 1.00 C ATOM 405 CD1 TYR A 28 -1.166 -4.387 -3.828 1.00 1.00 C ATOM 406 CD2 TYR A 28 0.773 -4.643 -2.400 1.00 1.00 C ATOM 407 CE1 TYR A 28 -1.112 -5.754 -4.146 1.00 1.00 C ATOM 408 CE2 TYR A 28 0.871 -5.997 -2.765 1.00 1.00 C ATOM 409 CZ TYR A 28 -0.081 -6.565 -3.633 1.00 1.00 C ATOM 410 OH TYR A 28 -0.029 -7.888 -3.949 1.00 1.00 O ATOM 0 H TYR A 28 -0.320 0.146 -2.267 1.00 1.00 H new ATOM 0 HA TYR A 28 1.380 -1.675 -3.732 1.00 1.00 H new ATOM 0 HB2 TYR A 28 0.143 -2.203 -1.598 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -1.362 -2.067 -2.486 1.00 1.00 H new ATOM 0 HD1 TYR A 28 -1.944 -3.770 -4.254 1.00 1.00 H new ATOM 0 HD2 TYR A 28 1.467 -4.234 -1.680 1.00 1.00 H new ATOM 0 HE1 TYR A 28 -1.866 -6.186 -4.788 1.00 1.00 H new ATOM 0 HE2 TYR A 28 1.678 -6.602 -2.379 1.00 1.00 H new ATOM 0 HH TYR A 28 0.746 -8.299 -3.512 1.00 1.00 H new ATOM 420 N SER A 29 0.104 -2.029 -5.857 1.00 1.00 N ATOM 421 CA SER A 29 -0.511 -2.277 -7.139 1.00 1.00 C ATOM 422 C SER A 29 -0.715 -3.787 -7.269 1.00 1.00 C ATOM 423 O SER A 29 0.297 -4.484 -7.396 1.00 1.00 O ATOM 424 CB SER A 29 0.384 -1.609 -8.171 1.00 1.00 C ATOM 425 OG SER A 29 0.157 -0.223 -7.978 1.00 1.00 O ATOM 0 H SER A 29 1.024 -2.462 -5.780 1.00 1.00 H new ATOM 0 HA SER A 29 -1.505 -1.853 -7.279 1.00 1.00 H new ATOM 0 HB2 SER A 29 1.432 -1.867 -8.017 1.00 1.00 H new ATOM 0 HB3 SER A 29 0.125 -1.918 -9.184 1.00 1.00 H new ATOM 0 HG SER A 29 -0.191 0.170 -8.805 1.00 1.00 H new ATOM 431 N PRO A 30 -1.956 -4.309 -7.305 1.00 1.00 N ATOM 432 CA PRO A 30 -2.188 -5.733 -7.536 1.00 1.00 C ATOM 433 C PRO A 30 -1.822 -6.119 -8.968 1.00 1.00 C ATOM 434 O PRO A 30 -1.260 -7.183 -9.190 1.00 1.00 O ATOM 435 CB PRO A 30 -3.673 -5.966 -7.237 1.00 1.00 C ATOM 436 CG PRO A 30 -4.315 -4.605 -7.495 1.00 1.00 C ATOM 437 CD PRO A 30 -3.222 -3.610 -7.108 1.00 1.00 C ATOM 0 HA PRO A 30 -1.563 -6.357 -6.897 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -4.095 -6.736 -7.883 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -3.827 -6.293 -6.209 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -4.608 -4.492 -8.539 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -5.214 -4.466 -6.895 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -3.273 -2.714 -7.726 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -3.334 -3.290 -6.072 1.00 1.00 H new ATOM 445 N LEU A 31 -2.031 -5.210 -9.927 1.00 1.00 N ATOM 446 CA LEU A 31 -1.638 -5.370 -11.326 1.00 1.00 C ATOM 447 C LEU A 31 -0.118 -5.445 -11.499 1.00 1.00 C ATOM 448 O LEU A 31 0.358 -5.813 -12.567 1.00 1.00 O ATOM 449 CB LEU A 31 -2.229 -4.233 -12.166 1.00 1.00 C ATOM 450 CG LEU A 31 -3.710 -4.495 -12.499 1.00 1.00 C ATOM 451 CD1 LEU A 31 -4.329 -3.195 -12.995 1.00 1.00 C ATOM 452 CD2 LEU A 31 -3.901 -5.577 -13.570 1.00 1.00 C ATOM 0 H LEU A 31 -2.491 -4.319 -9.743 1.00 1.00 H new ATOM 0 HA LEU A 31 -2.038 -6.321 -11.677 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -2.137 -3.292 -11.624 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -1.660 -4.126 -13.089 1.00 1.00 H new ATOM 0 HG LEU A 31 -4.194 -4.853 -11.591 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -5.379 -3.361 -13.236 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -4.251 -2.435 -12.218 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -3.801 -2.858 -13.887 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -4.965 -5.716 -13.761 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -3.404 -5.270 -14.490 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -3.469 -6.515 -13.221 1.00 1.00 H new ATOM 464 N LEU A 32 0.651 -5.072 -10.470 1.00 1.00 N ATOM 465 CA LEU A 32 2.102 -5.202 -10.421 1.00 1.00 C ATOM 466 C LEU A 32 2.515 -6.220 -9.353 1.00 1.00 C ATOM 467 O LEU A 32 3.706 -6.491 -9.213 1.00 1.00 O ATOM 468 CB LEU A 32 2.682 -3.824 -10.087 1.00 1.00 C ATOM 469 CG LEU A 32 2.770 -2.884 -11.305 1.00 1.00 C ATOM 470 CD1 LEU A 32 3.044 -1.448 -10.838 1.00 1.00 C ATOM 471 CD2 LEU A 32 3.884 -3.304 -12.274 1.00 1.00 C ATOM 0 H LEU A 32 0.262 -4.658 -9.623 1.00 1.00 H new ATOM 0 HA LEU A 32 2.480 -5.555 -11.380 1.00 1.00 H new ATOM 0 HB2 LEU A 32 2.066 -3.355 -9.320 1.00 1.00 H new ATOM 0 HB3 LEU A 32 3.678 -3.951 -9.663 1.00 1.00 H new ATOM 0 HG LEU A 32 1.815 -2.943 -11.827 1.00 1.00 H new ATOM 0 HD11 LEU A 32 3.105 -0.789 -11.704 1.00 1.00 H new ATOM 0 HD12 LEU A 32 2.235 -1.117 -10.186 1.00 1.00 H new ATOM 0 HD13 LEU A 32 3.986 -1.417 -10.291 1.00 1.00 H new ATOM 0 HD21 LEU A 32 3.911 -2.615 -13.118 1.00 1.00 H new ATOM 0 HD22 LEU A 32 4.843 -3.282 -11.757 1.00 1.00 H new ATOM 0 HD23 LEU A 32 3.690 -4.314 -12.636 1.00 1.00 H new ATOM 483 N GLN A 33 1.546 -6.747 -8.595 1.00 1.00 N ATOM 484 CA GLN A 33 1.683 -7.626 -7.443 1.00 1.00 C ATOM 485 C GLN A 33 2.788 -7.102 -6.508 1.00 1.00 C ATOM 486 O GLN A 33 3.567 -7.870 -5.937 1.00 1.00 O ATOM 487 CB GLN A 33 1.857 -9.074 -7.939 1.00 1.00 C ATOM 488 CG GLN A 33 1.500 -10.096 -6.847 1.00 1.00 C ATOM 489 CD GLN A 33 2.619 -11.102 -6.566 1.00 1.00 C ATOM 490 OE1 GLN A 33 2.452 -12.308 -6.689 1.00 1.00 O ATOM 491 NE2 GLN A 33 3.794 -10.639 -6.175 1.00 1.00 N ATOM 0 H GLN A 33 0.566 -6.548 -8.795 1.00 1.00 H new ATOM 0 HA GLN A 33 0.785 -7.631 -6.826 1.00 1.00 H new ATOM 0 HB2 GLN A 33 1.225 -9.238 -8.812 1.00 1.00 H new ATOM 0 HB3 GLN A 33 2.888 -9.228 -8.258 1.00 1.00 H new ATOM 0 HG2 GLN A 33 1.260 -9.564 -5.926 1.00 1.00 H new ATOM 0 HG3 GLN A 33 0.602 -10.637 -7.146 1.00 1.00 H new ATOM 0 HE21 GLN A 33 3.937 -9.634 -6.071 1.00 1.00 H new ATOM 0 HE22 GLN A 33 4.557 -11.286 -5.977 1.00 1.00 H new ATOM 500 N GLN A 34 2.896 -5.776 -6.376 1.00 1.00 N ATOM 501 CA GLN A 34 3.981 -5.141 -5.638 1.00 1.00 C ATOM 502 C GLN A 34 3.597 -3.701 -5.339 1.00 1.00 C ATOM 503 O GLN A 34 2.632 -3.170 -5.886 1.00 1.00 O ATOM 504 CB GLN A 34 5.248 -5.184 -6.522 1.00 1.00 C ATOM 505 CG GLN A 34 6.596 -4.741 -5.936 1.00 1.00 C ATOM 506 CD GLN A 34 6.828 -5.141 -4.487 1.00 1.00 C ATOM 507 OE1 GLN A 34 6.978 -4.264 -3.637 1.00 1.00 O ATOM 508 NE2 GLN A 34 6.873 -6.422 -4.173 1.00 1.00 N ATOM 0 H GLN A 34 2.231 -5.117 -6.780 1.00 1.00 H new ATOM 0 HA GLN A 34 4.170 -5.658 -4.697 1.00 1.00 H new ATOM 0 HB2 GLN A 34 5.366 -6.209 -6.873 1.00 1.00 H new ATOM 0 HB3 GLN A 34 5.055 -4.567 -7.399 1.00 1.00 H new ATOM 0 HG2 GLN A 34 7.396 -5.161 -6.546 1.00 1.00 H new ATOM 0 HG3 GLN A 34 6.671 -3.656 -6.015 1.00 1.00 H new ATOM 0 HE21 GLN A 34 6.746 -7.129 -4.897 1.00 1.00 H new ATOM 0 HE22 GLN A 34 7.035 -6.705 -3.207 1.00 1.00 H new ATOM 517 N CYS A 35 4.410 -3.032 -4.532 1.00 1.00 N ATOM 518 CA CYS A 35 4.232 -1.637 -4.202 1.00 1.00 C ATOM 519 C CYS A 35 5.242 -0.794 -4.946 1.00 1.00 C ATOM 520 O CYS A 35 6.412 -1.156 -5.072 1.00 1.00 O ATOM 521 CB CYS A 35 4.375 -1.415 -2.704 1.00 1.00 C ATOM 522 SG CYS A 35 3.180 -2.342 -1.733 1.00 1.00 S ATOM 0 H CYS A 35 5.223 -3.456 -4.085 1.00 1.00 H new ATOM 0 HA CYS A 35 3.227 -1.340 -4.502 1.00 1.00 H new ATOM 0 HB2 CYS A 35 5.382 -1.698 -2.396 1.00 1.00 H new ATOM 0 HB3 CYS A 35 4.263 -0.352 -2.488 1.00 1.00 H new ATOM 527 N HIS A 36 4.789 0.380 -5.364 1.00 1.00 N ATOM 528 CA HIS A 36 5.629 1.375 -6.031 1.00 1.00 C ATOM 529 C HIS A 36 5.567 2.697 -5.268 1.00 1.00 C ATOM 530 O HIS A 36 4.551 2.954 -4.616 1.00 1.00 O ATOM 531 CB HIS A 36 5.199 1.527 -7.503 1.00 1.00 C ATOM 532 CG HIS A 36 3.794 2.049 -7.691 1.00 1.00 C ATOM 533 ND1 HIS A 36 3.381 3.362 -7.509 1.00 1.00 N ATOM 534 CD2 HIS A 36 2.702 1.299 -8.031 1.00 1.00 C ATOM 535 CE1 HIS A 36 2.048 3.398 -7.712 1.00 1.00 C ATOM 536 NE2 HIS A 36 1.624 2.161 -8.040 1.00 1.00 N ATOM 0 H HIS A 36 3.819 0.675 -5.250 1.00 1.00 H new ATOM 0 HA HIS A 36 6.668 1.045 -6.031 1.00 1.00 H new ATOM 0 HB2 HIS A 36 5.894 2.200 -8.004 1.00 1.00 H new ATOM 0 HB3 HIS A 36 5.283 0.558 -7.995 1.00 1.00 H new ATOM 0 HD1 HIS A 36 3.976 4.154 -7.266 1.00 1.00 H new ATOM 0 HD2 HIS A 36 2.686 0.241 -8.249 1.00 1.00 H new ATOM 0 HE1 HIS A 36 1.423 4.274 -7.626 1.00 1.00 H new ATOM 0 HE2 HIS A 36 0.662 1.904 -8.259 1.00 1.00 H new ATOM 545 N PRO A 37 6.601 3.552 -5.347 1.00 1.00 N ATOM 546 CA PRO A 37 6.538 4.878 -4.754 1.00 1.00 C ATOM 547 C PRO A 37 5.575 5.764 -5.551 1.00 1.00 C ATOM 548 O PRO A 37 5.148 5.380 -6.649 1.00 1.00 O ATOM 549 CB PRO A 37 7.967 5.422 -4.758 1.00 1.00 C ATOM 550 CG PRO A 37 8.750 4.540 -5.736 1.00 1.00 C ATOM 551 CD PRO A 37 7.837 3.367 -6.088 1.00 1.00 C ATOM 0 HA PRO A 37 6.155 4.854 -3.734 1.00 1.00 H new ATOM 0 HB2 PRO A 37 7.987 6.466 -5.072 1.00 1.00 H new ATOM 0 HB3 PRO A 37 8.403 5.381 -3.760 1.00 1.00 H new ATOM 0 HG2 PRO A 37 9.024 5.100 -6.630 1.00 1.00 H new ATOM 0 HG3 PRO A 37 9.677 4.188 -5.284 1.00 1.00 H new ATOM 0 HD2 PRO A 37 7.643 3.338 -7.160 1.00 1.00 H new ATOM 0 HD3 PRO A 37 8.307 2.420 -5.823 1.00 1.00 H new ATOM 559 N PHE A 38 5.217 6.936 -5.021 1.00 1.00 N ATOM 560 CA PHE A 38 4.420 7.931 -5.724 1.00 1.00 C ATOM 561 C PHE A 38 4.577 9.256 -4.990 1.00 1.00 C ATOM 562 O PHE A 38 5.041 9.278 -3.846 1.00 1.00 O ATOM 563 CB PHE A 38 2.938 7.523 -5.876 1.00 1.00 C ATOM 564 CG PHE A 38 2.057 7.558 -4.638 1.00 1.00 C ATOM 565 CD1 PHE A 38 2.099 6.509 -3.698 1.00 1.00 C ATOM 566 CD2 PHE A 38 1.106 8.586 -4.486 1.00 1.00 C ATOM 567 CE1 PHE A 38 1.191 6.496 -2.622 1.00 1.00 C ATOM 568 CE2 PHE A 38 0.198 8.558 -3.414 1.00 1.00 C ATOM 569 CZ PHE A 38 0.238 7.514 -2.476 1.00 1.00 C ATOM 0 H PHE A 38 5.479 7.220 -4.077 1.00 1.00 H new ATOM 0 HA PHE A 38 4.785 8.023 -6.747 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.488 8.175 -6.625 1.00 1.00 H new ATOM 0 HB3 PHE A 38 2.910 6.510 -6.277 1.00 1.00 H new ATOM 0 HD1 PHE A 38 2.826 5.717 -3.803 1.00 1.00 H new ATOM 0 HD2 PHE A 38 1.075 9.399 -5.196 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.229 5.693 -1.901 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -0.535 9.344 -3.311 1.00 1.00 H new ATOM 0 HZ PHE A 38 -0.458 7.495 -1.651 1.00 1.00 H new ATOM 579 N VAL A 39 4.205 10.353 -5.643 1.00 1.00 N ATOM 580 CA VAL A 39 4.197 11.663 -5.023 1.00 1.00 C ATOM 581 C VAL A 39 2.776 11.877 -4.516 1.00 1.00 C ATOM 582 O VAL A 39 1.838 11.974 -5.311 1.00 1.00 O ATOM 583 CB VAL A 39 4.654 12.731 -6.036 1.00 1.00 C ATOM 584 CG1 VAL A 39 4.618 14.114 -5.385 1.00 1.00 C ATOM 585 CG2 VAL A 39 6.086 12.462 -6.526 1.00 1.00 C ATOM 0 H VAL A 39 3.902 10.353 -6.617 1.00 1.00 H new ATOM 0 HA VAL A 39 4.895 11.741 -4.190 1.00 1.00 H new ATOM 0 HB VAL A 39 3.973 12.690 -6.886 1.00 1.00 H new ATOM 0 HG11 VAL A 39 4.942 14.864 -6.106 1.00 1.00 H new ATOM 0 HG12 VAL A 39 3.601 14.337 -5.061 1.00 1.00 H new ATOM 0 HG13 VAL A 39 5.285 14.128 -4.523 1.00 1.00 H new ATOM 0 HG21 VAL A 39 6.377 13.233 -7.239 1.00 1.00 H new ATOM 0 HG22 VAL A 39 6.770 12.476 -5.677 1.00 1.00 H new ATOM 0 HG23 VAL A 39 6.128 11.486 -7.010 1.00 1.00 H new ATOM 595 N TYR A 40 2.631 11.935 -3.201 1.00 1.00 N ATOM 596 CA TYR A 40 1.414 12.249 -2.478 1.00 1.00 C ATOM 597 C TYR A 40 1.512 13.724 -2.062 1.00 1.00 C ATOM 598 O TYR A 40 2.598 14.305 -2.103 1.00 1.00 O ATOM 599 CB TYR A 40 1.320 11.240 -1.325 1.00 1.00 C ATOM 600 CG TYR A 40 0.453 11.601 -0.149 1.00 1.00 C ATOM 601 CD1 TYR A 40 -0.939 11.730 -0.284 1.00 1.00 C ATOM 602 CD2 TYR A 40 1.062 11.789 1.101 1.00 1.00 C ATOM 603 CE1 TYR A 40 -1.711 12.076 0.835 1.00 1.00 C ATOM 604 CE2 TYR A 40 0.289 12.072 2.232 1.00 1.00 C ATOM 605 CZ TYR A 40 -1.108 12.220 2.102 1.00 1.00 C ATOM 606 OH TYR A 40 -1.857 12.513 3.188 1.00 1.00 O ATOM 0 H TYR A 40 3.413 11.752 -2.572 1.00 1.00 H new ATOM 0 HA TYR A 40 0.492 12.154 -3.051 1.00 1.00 H new ATOM 0 HB2 TYR A 40 0.956 10.297 -1.733 1.00 1.00 H new ATOM 0 HB3 TYR A 40 2.329 11.059 -0.955 1.00 1.00 H new ATOM 0 HD1 TYR A 40 -1.411 11.564 -1.241 1.00 1.00 H new ATOM 0 HD2 TYR A 40 2.136 11.715 1.191 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -2.774 12.233 0.726 1.00 1.00 H new ATOM 0 HE2 TYR A 40 0.759 12.177 3.199 1.00 1.00 H new ATOM 0 HH TYR A 40 -2.514 13.202 2.956 1.00 1.00 H new ATOM 616 N GLY A 41 0.395 14.349 -1.688 1.00 1.00 N ATOM 617 CA GLY A 41 0.337 15.776 -1.402 1.00 1.00 C ATOM 618 C GLY A 41 0.322 16.145 0.079 1.00 1.00 C ATOM 619 O GLY A 41 0.174 17.320 0.413 1.00 1.00 O ATOM 0 H GLY A 41 -0.500 13.872 -1.575 1.00 1.00 H new ATOM 0 HA2 GLY A 41 1.194 16.259 -1.871 1.00 1.00 H new ATOM 0 HA3 GLY A 41 -0.557 16.188 -1.871 1.00 1.00 H new ATOM 623 N GLY A 42 0.454 15.166 0.976 1.00 1.00 N ATOM 624 CA GLY A 42 0.576 15.347 2.421 1.00 1.00 C ATOM 625 C GLY A 42 -0.754 15.603 3.125 1.00 1.00 C ATOM 626 O GLY A 42 -0.932 15.139 4.248 1.00 1.00 O ATOM 0 H GLY A 42 0.480 14.184 0.702 1.00 1.00 H new ATOM 0 HA2 GLY A 42 1.039 14.459 2.851 1.00 1.00 H new ATOM 0 HA3 GLY A 42 1.247 16.183 2.618 1.00 1.00 H new ATOM 630 N CYS A 43 -1.658 16.343 2.492 1.00 1.00 N ATOM 631 CA CYS A 43 -3.024 16.580 2.936 1.00 1.00 C ATOM 632 C CYS A 43 -3.907 15.447 2.379 1.00 1.00 C ATOM 633 O CYS A 43 -3.371 14.422 1.946 1.00 1.00 O ATOM 634 CB CYS A 43 -3.454 17.998 2.581 1.00 1.00 C ATOM 635 SG CYS A 43 -3.873 18.288 0.858 1.00 1.00 S ATOM 0 H CYS A 43 -1.446 16.816 1.613 1.00 1.00 H new ATOM 0 HA CYS A 43 -3.124 16.541 4.021 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -4.318 18.258 3.193 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -2.650 18.680 2.858 1.00 1.00 H new ATOM 640 N GLU A 44 -5.227 15.537 2.540 1.00 1.00 N ATOM 641 CA GLU A 44 -6.243 14.538 2.189 1.00 1.00 C ATOM 642 C GLU A 44 -5.883 13.724 0.934 1.00 1.00 C ATOM 643 O GLU A 44 -5.513 14.279 -0.101 1.00 1.00 O ATOM 644 CB GLU A 44 -7.601 15.208 1.940 1.00 1.00 C ATOM 645 CG GLU A 44 -8.082 16.072 3.106 1.00 1.00 C ATOM 646 CD GLU A 44 -7.461 17.473 3.061 1.00 1.00 C ATOM 647 OE1 GLU A 44 -7.849 18.272 2.181 1.00 1.00 O ATOM 648 OE2 GLU A 44 -6.506 17.684 3.844 1.00 1.00 O ATOM 0 H GLU A 44 -5.648 16.371 2.949 1.00 1.00 H new ATOM 0 HA GLU A 44 -6.291 13.860 3.041 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -7.533 15.826 1.045 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -8.345 14.437 1.739 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -9.169 16.153 3.076 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -7.825 15.589 4.049 1.00 1.00 H new ATOM 655 N GLY A 45 -6.043 12.404 1.000 1.00 1.00 N ATOM 656 CA GLY A 45 -5.783 11.455 -0.074 1.00 1.00 C ATOM 657 C GLY A 45 -6.364 10.105 0.341 1.00 1.00 C ATOM 658 O GLY A 45 -7.079 10.034 1.345 1.00 1.00 O ATOM 0 H GLY A 45 -6.375 11.946 1.849 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -6.238 11.797 -1.004 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -4.712 11.369 -0.256 1.00 1.00 H new ATOM 662 N ASN A 46 -6.030 9.024 -0.372 1.00 1.00 N ATOM 663 CA ASN A 46 -6.665 7.731 -0.103 1.00 1.00 C ATOM 664 C ASN A 46 -5.812 6.933 0.880 1.00 1.00 C ATOM 665 O ASN A 46 -4.682 7.297 1.209 1.00 1.00 O ATOM 666 CB ASN A 46 -6.877 6.862 -1.360 1.00 1.00 C ATOM 667 CG ASN A 46 -7.566 7.532 -2.545 1.00 1.00 C ATOM 668 OD1 ASN A 46 -7.949 8.693 -2.496 1.00 1.00 O ATOM 669 ND2 ASN A 46 -7.719 6.822 -3.645 1.00 1.00 N ATOM 0 H ASN A 46 -5.340 9.017 -1.123 1.00 1.00 H new ATOM 0 HA ASN A 46 -7.648 7.965 0.305 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -5.904 6.500 -1.692 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -7.462 5.988 -1.075 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -8.160 7.240 -4.465 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -7.397 5.855 -3.677 1.00 1.00 H new ATOM 676 N GLY A 47 -6.349 5.784 1.284 1.00 1.00 N ATOM 677 CA GLY A 47 -5.782 4.924 2.315 1.00 1.00 C ATOM 678 C GLY A 47 -4.614 4.066 1.840 1.00 1.00 C ATOM 679 O GLY A 47 -3.878 3.540 2.672 1.00 1.00 O ATOM 0 H GLY A 47 -7.215 5.417 0.891 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -5.448 5.544 3.147 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -6.566 4.271 2.699 1.00 1.00 H new ATOM 683 N ASN A 48 -4.416 3.918 0.526 1.00 1.00 N ATOM 684 CA ASN A 48 -3.266 3.212 -0.039 1.00 1.00 C ATOM 685 C ASN A 48 -2.074 4.165 0.031 1.00 1.00 C ATOM 686 O ASN A 48 -1.632 4.730 -0.972 1.00 1.00 O ATOM 687 CB ASN A 48 -3.589 2.758 -1.466 1.00 1.00 C ATOM 688 CG ASN A 48 -2.619 1.694 -1.991 1.00 1.00 C ATOM 689 OD1 ASN A 48 -1.615 1.357 -1.364 1.00 1.00 O ATOM 690 ND2 ASN A 48 -2.887 1.133 -3.156 1.00 1.00 N ATOM 0 H ASN A 48 -5.054 4.288 -0.178 1.00 1.00 H new ATOM 0 HA ASN A 48 -3.024 2.307 0.519 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -4.604 2.362 -1.494 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -3.566 3.622 -2.130 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -2.262 0.421 -3.535 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -3.719 1.411 -3.677 1.00 1.00 H new ATOM 697 N ASN A 49 -1.600 4.410 1.253 1.00 1.00 N ATOM 698 CA ASN A 49 -0.572 5.385 1.557 1.00 1.00 C ATOM 699 C ASN A 49 0.385 4.771 2.574 1.00 1.00 C ATOM 700 O ASN A 49 0.036 4.560 3.733 1.00 1.00 O ATOM 701 CB ASN A 49 -1.329 6.605 2.119 1.00 1.00 C ATOM 702 CG ASN A 49 -0.499 7.861 2.311 1.00 1.00 C ATOM 703 OD1 ASN A 49 0.412 7.925 3.132 1.00 1.00 O ATOM 704 ND2 ASN A 49 -0.813 8.904 1.560 1.00 1.00 N ATOM 0 H ASN A 49 -1.937 3.916 2.079 1.00 1.00 H new ATOM 0 HA ASN A 49 0.028 5.682 0.697 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -2.156 6.837 1.448 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -1.765 6.329 3.079 1.00 1.00 H new ATOM 0 HD21 ASN A 49 -0.296 9.778 1.658 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -1.572 8.835 0.883 1.00 1.00 H new ATOM 711 N PHE A 50 1.625 4.531 2.156 1.00 1.00 N ATOM 712 CA PHE A 50 2.649 3.852 2.942 1.00 1.00 C ATOM 713 C PHE A 50 3.896 4.717 2.948 1.00 1.00 C ATOM 714 O PHE A 50 4.190 5.397 1.966 1.00 1.00 O ATOM 715 CB PHE A 50 2.926 2.460 2.336 1.00 1.00 C ATOM 716 CG PHE A 50 1.783 1.490 2.558 1.00 1.00 C ATOM 717 CD1 PHE A 50 1.672 0.792 3.776 1.00 1.00 C ATOM 718 CD2 PHE A 50 0.793 1.329 1.570 1.00 1.00 C ATOM 719 CE1 PHE A 50 0.579 -0.064 3.999 1.00 1.00 C ATOM 720 CE2 PHE A 50 -0.295 0.470 1.793 1.00 1.00 C ATOM 721 CZ PHE A 50 -0.406 -0.223 3.009 1.00 1.00 C ATOM 0 H PHE A 50 1.954 4.813 1.233 1.00 1.00 H new ATOM 0 HA PHE A 50 2.318 3.704 3.970 1.00 1.00 H new ATOM 0 HB2 PHE A 50 3.108 2.563 1.266 1.00 1.00 H new ATOM 0 HB3 PHE A 50 3.836 2.051 2.776 1.00 1.00 H new ATOM 0 HD1 PHE A 50 2.427 0.914 4.539 1.00 1.00 H new ATOM 0 HD2 PHE A 50 0.871 1.868 0.637 1.00 1.00 H new ATOM 0 HE1 PHE A 50 0.496 -0.600 4.933 1.00 1.00 H new ATOM 0 HE2 PHE A 50 -1.047 0.342 1.029 1.00 1.00 H new ATOM 0 HZ PHE A 50 -1.247 -0.877 3.183 1.00 1.00 H new ATOM 731 N HIS A 51 4.713 4.622 3.997 1.00 1.00 N ATOM 732 CA HIS A 51 5.961 5.390 4.056 1.00 1.00 C ATOM 733 C HIS A 51 7.117 4.553 3.509 1.00 1.00 C ATOM 734 O HIS A 51 8.195 5.098 3.298 1.00 1.00 O ATOM 735 CB HIS A 51 6.281 5.813 5.502 1.00 1.00 C ATOM 736 CG HIS A 51 5.536 7.038 5.991 1.00 1.00 C ATOM 737 ND1 HIS A 51 6.036 8.332 5.990 1.00 1.00 N ATOM 738 CD2 HIS A 51 4.300 7.060 6.581 1.00 1.00 C ATOM 739 CE1 HIS A 51 5.123 9.121 6.589 1.00 1.00 C ATOM 740 NE2 HIS A 51 4.056 8.374 6.944 1.00 1.00 N ATOM 0 H HIS A 51 4.539 4.030 4.809 1.00 1.00 H new ATOM 0 HA HIS A 51 5.834 6.286 3.448 1.00 1.00 H new ATOM 0 HB2 HIS A 51 6.055 4.979 6.167 1.00 1.00 H new ATOM 0 HB3 HIS A 51 7.352 6.002 5.581 1.00 1.00 H new ATOM 0 HD2 HIS A 51 3.643 6.216 6.734 1.00 1.00 H new ATOM 0 HE1 HIS A 51 5.228 10.182 6.758 1.00 1.00 H new ATOM 0 HE2 HIS A 51 3.213 8.719 7.402 1.00 1.00 H new ATOM 749 N SER A 52 6.904 3.267 3.226 1.00 1.00 N ATOM 750 CA SER A 52 7.949 2.385 2.742 1.00 1.00 C ATOM 751 C SER A 52 7.362 1.184 2.027 1.00 1.00 C ATOM 752 O SER A 52 6.186 0.848 2.199 1.00 1.00 O ATOM 753 CB SER A 52 8.868 1.979 3.903 1.00 1.00 C ATOM 754 OG SER A 52 8.170 1.755 5.120 1.00 1.00 O ATOM 0 H SER A 52 5.996 2.813 3.329 1.00 1.00 H new ATOM 0 HA SER A 52 8.553 2.918 2.008 1.00 1.00 H new ATOM 0 HB2 SER A 52 9.408 1.073 3.630 1.00 1.00 H new ATOM 0 HB3 SER A 52 9.613 2.760 4.058 1.00 1.00 H new ATOM 0 HG SER A 52 7.318 1.310 4.931 1.00 1.00 H new ATOM 760 N ARG A 53 8.208 0.515 1.245 1.00 1.00 N ATOM 761 CA ARG A 53 7.825 -0.666 0.518 1.00 1.00 C ATOM 762 C ARG A 53 7.474 -1.819 1.439 1.00 1.00 C ATOM 763 O ARG A 53 6.425 -2.414 1.254 1.00 1.00 O ATOM 764 CB ARG A 53 8.953 -1.059 -0.410 1.00 1.00 C ATOM 765 CG ARG A 53 8.350 -1.985 -1.467 1.00 1.00 C ATOM 766 CD ARG A 53 9.296 -1.978 -2.644 1.00 1.00 C ATOM 767 NE ARG A 53 10.516 -2.780 -2.390 1.00 1.00 N ATOM 768 CZ ARG A 53 10.520 -4.113 -2.209 1.00 1.00 C ATOM 769 NH1 ARG A 53 9.444 -4.825 -2.498 1.00 1.00 N ATOM 770 NH2 ARG A 53 11.590 -4.733 -1.720 1.00 1.00 N ATOM 0 H ARG A 53 9.181 0.789 1.106 1.00 1.00 H new ATOM 0 HA ARG A 53 6.927 -0.437 -0.056 1.00 1.00 H new ATOM 0 HB2 ARG A 53 9.397 -0.178 -0.875 1.00 1.00 H new ATOM 0 HB3 ARG A 53 9.748 -1.564 0.139 1.00 1.00 H new ATOM 0 HG2 ARG A 53 8.230 -2.994 -1.073 1.00 1.00 H new ATOM 0 HG3 ARG A 53 7.360 -1.639 -1.765 1.00 1.00 H new ATOM 0 HD2 ARG A 53 8.783 -2.370 -3.522 1.00 1.00 H new ATOM 0 HD3 ARG A 53 9.580 -0.951 -2.873 1.00 1.00 H new ATOM 0 HE ARG A 53 11.410 -2.290 -2.350 1.00 1.00 H new ATOM 0 HH11 ARG A 53 8.609 -4.364 -2.859 1.00 1.00 H new ATOM 0 HH12 ARG A 53 9.449 -5.836 -2.360 1.00 1.00 H new ATOM 0 HH21 ARG A 53 12.423 -4.197 -1.476 1.00 1.00 H new ATOM 0 HH22 ARG A 53 11.578 -5.744 -1.588 1.00 1.00 H new ATOM 784 N GLU A 54 8.332 -2.122 2.416 1.00 1.00 N ATOM 785 CA GLU A 54 8.138 -3.293 3.253 1.00 1.00 C ATOM 786 C GLU A 54 6.805 -3.224 3.971 1.00 1.00 C ATOM 787 O GLU A 54 6.040 -4.161 3.884 1.00 1.00 O ATOM 788 CB GLU A 54 9.288 -3.458 4.245 1.00 1.00 C ATOM 789 CG GLU A 54 9.310 -4.922 4.710 1.00 1.00 C ATOM 790 CD GLU A 54 10.488 -5.295 5.613 1.00 1.00 C ATOM 791 OE1 GLU A 54 11.318 -4.403 5.895 1.00 1.00 O ATOM 792 OE2 GLU A 54 10.537 -6.487 5.989 1.00 1.00 O ATOM 0 H GLU A 54 9.161 -1.572 2.641 1.00 1.00 H new ATOM 0 HA GLU A 54 8.130 -4.171 2.607 1.00 1.00 H new ATOM 0 HB2 GLU A 54 10.236 -3.193 3.777 1.00 1.00 H new ATOM 0 HB3 GLU A 54 9.155 -2.790 5.096 1.00 1.00 H new ATOM 0 HG2 GLU A 54 8.382 -5.133 5.242 1.00 1.00 H new ATOM 0 HG3 GLU A 54 9.327 -5.567 3.831 1.00 1.00 H new ATOM 799 N SER A 55 6.482 -2.096 4.598 1.00 1.00 N ATOM 800 CA SER A 55 5.187 -1.886 5.253 1.00 1.00 C ATOM 801 C SER A 55 3.984 -2.211 4.344 1.00 1.00 C ATOM 802 O SER A 55 2.979 -2.760 4.786 1.00 1.00 O ATOM 803 CB SER A 55 5.124 -0.439 5.775 1.00 1.00 C ATOM 804 OG SER A 55 5.715 0.499 4.876 1.00 1.00 O ATOM 0 H SER A 55 7.111 -1.296 4.668 1.00 1.00 H new ATOM 0 HA SER A 55 5.113 -2.586 6.085 1.00 1.00 H new ATOM 0 HB2 SER A 55 4.083 -0.165 5.947 1.00 1.00 H new ATOM 0 HB3 SER A 55 5.632 -0.382 6.738 1.00 1.00 H new ATOM 0 HG SER A 55 5.597 0.188 3.954 1.00 1.00 H new ATOM 810 N CYS A 56 4.094 -1.858 3.066 1.00 1.00 N ATOM 811 CA CYS A 56 3.049 -2.015 2.067 1.00 1.00 C ATOM 812 C CYS A 56 2.916 -3.475 1.678 1.00 1.00 C ATOM 813 O CYS A 56 1.818 -4.024 1.662 1.00 1.00 O ATOM 814 CB CYS A 56 3.485 -1.125 0.903 1.00 1.00 C ATOM 815 SG CYS A 56 2.375 -0.962 -0.489 1.00 1.00 S ATOM 0 H CYS A 56 4.944 -1.440 2.688 1.00 1.00 H new ATOM 0 HA CYS A 56 2.062 -1.721 2.424 1.00 1.00 H new ATOM 0 HB2 CYS A 56 3.674 -0.127 1.298 1.00 1.00 H new ATOM 0 HB3 CYS A 56 4.436 -1.505 0.529 1.00 1.00 H new ATOM 820 N GLU A 57 4.054 -4.096 1.387 1.00 1.00 N ATOM 821 CA GLU A 57 4.122 -5.533 1.137 1.00 1.00 C ATOM 822 C GLU A 57 3.613 -6.260 2.388 1.00 1.00 C ATOM 823 O GLU A 57 3.136 -7.382 2.313 1.00 1.00 O ATOM 824 CB GLU A 57 5.563 -5.996 0.907 1.00 1.00 C ATOM 825 CG GLU A 57 6.193 -5.757 -0.463 1.00 1.00 C ATOM 826 CD GLU A 57 7.561 -6.456 -0.528 1.00 1.00 C ATOM 827 OE1 GLU A 57 8.254 -6.543 0.515 1.00 1.00 O ATOM 828 OE2 GLU A 57 7.960 -6.872 -1.639 1.00 1.00 O ATOM 0 H GLU A 57 4.953 -3.620 1.318 1.00 1.00 H new ATOM 0 HA GLU A 57 3.526 -5.753 0.251 1.00 1.00 H new ATOM 0 HB2 GLU A 57 6.192 -5.507 1.651 1.00 1.00 H new ATOM 0 HB3 GLU A 57 5.604 -7.066 1.109 1.00 1.00 H new ATOM 0 HG2 GLU A 57 5.540 -6.140 -1.247 1.00 1.00 H new ATOM 0 HG3 GLU A 57 6.310 -4.688 -0.639 1.00 1.00 H new ATOM 835 N ASP A 58 3.853 -5.707 3.578 1.00 1.00 N ATOM 836 CA ASP A 58 3.480 -6.369 4.811 1.00 1.00 C ATOM 837 C ASP A 58 1.968 -6.280 4.997 1.00 1.00 C ATOM 838 O ASP A 58 1.399 -7.222 5.550 1.00 1.00 O ATOM 839 CB ASP A 58 4.244 -5.818 6.019 1.00 1.00 C ATOM 840 CG ASP A 58 4.207 -6.879 7.107 1.00 1.00 C ATOM 841 OD1 ASP A 58 4.953 -7.873 6.911 1.00 1.00 O ATOM 842 OD2 ASP A 58 3.400 -6.779 8.055 1.00 1.00 O ATOM 0 H ASP A 58 4.305 -4.801 3.705 1.00 1.00 H new ATOM 0 HA ASP A 58 3.762 -7.420 4.740 1.00 1.00 H new ATOM 0 HB2 ASP A 58 5.273 -5.584 5.747 1.00 1.00 H new ATOM 0 HB3 ASP A 58 3.789 -4.892 6.371 1.00 1.00 H new ATOM 847 N ALA A 59 1.331 -5.193 4.514 1.00 1.00 N ATOM 848 CA ALA A 59 -0.123 -5.075 4.517 1.00 1.00 C ATOM 849 C ALA A 59 -0.751 -6.084 3.542 1.00 1.00 C ATOM 850 O ALA A 59 -1.533 -6.928 3.975 1.00 1.00 O ATOM 851 CB ALA A 59 -0.539 -3.636 4.186 1.00 1.00 C ATOM 0 H ALA A 59 1.813 -4.386 4.117 1.00 1.00 H new ATOM 0 HA ALA A 59 -0.494 -5.310 5.515 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -1.626 -3.561 4.191 1.00 1.00 H new ATOM 0 HB2 ALA A 59 -0.125 -2.957 4.931 1.00 1.00 H new ATOM 0 HB3 ALA A 59 -0.162 -3.366 3.200 1.00 1.00 H new ATOM 857 N CYS A 60 -0.404 -6.016 2.250 1.00 1.00 N ATOM 858 CA CYS A 60 -0.845 -6.967 1.226 1.00 1.00 C ATOM 859 C CYS A 60 0.359 -7.806 0.796 1.00 1.00 C ATOM 860 O CYS A 60 1.172 -7.337 -0.004 1.00 1.00 O ATOM 861 CB CYS A 60 -1.555 -6.275 0.062 1.00 1.00 C ATOM 862 SG CYS A 60 -3.285 -5.918 0.466 1.00 1.00 S ATOM 0 H CYS A 60 0.203 -5.283 1.882 1.00 1.00 H new ATOM 0 HA CYS A 60 -1.599 -7.635 1.641 1.00 1.00 H new ATOM 0 HB2 CYS A 60 -1.037 -5.347 -0.183 1.00 1.00 H new ATOM 0 HB3 CYS A 60 -1.509 -6.909 -0.824 1.00 1.00 H new