USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 421 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 30 CYS SG : rot 165:sc= -0.126 USER MOD Set 1.2: A 33 CYS SG : rot 73:sc= -1.46! USER MOD Set 1.3: A 57 CYS SG : rot -63:sc= 2.59 USER MOD Set 1.4: A 60 CYS SG : rot 58:sc= 0.112! USER MOD Set 2.1: A 15 CYS SG : rot 164:sc= 2.37 USER MOD Set 2.2: A 17 CYS SG : rot -64:sc= -0.962! USER MOD Set 2.3: A 22 ASN : amide:sc= -0.178 X(o=0.27,f=-0.0059) USER MOD Set 2.4: A 38 HIS : no HD1:sc= -0.961 K(o=0.27,f=-5.2) USER MOD Set 2.5: A 41 CYS SG : rot 171:sc=0.000398 USER MOD Single : A 14 TYR OH : rot 180:sc= -0.382 USER MOD Single : A 19 GLN : amide:sc= -3.07! K(o=-3.1!,f=-1.7) USER MOD Single : A 21 TYR OH : rot 165:sc= -0.757 USER MOD Single : A 24 ASN : amide:sc= -0.446 X(o=-0.45,f=-0.32) USER MOD Single : A 25 HIS : no HD1:sc= -0.438 X(o=-0.44,f=-0.065) USER MOD Single : A 27 MET CE :methyl -146:sc=-0.000837 (180deg=-0.957) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -2.33! C(o=-2.3!,f=-2.8!) USER MOD Single : A 55 TYR OH : rot -156:sc= -2.21 USER MOD Single : A 56 HIS : no HD1:sc= -0.572 K(o=-0.57,f=-0.0087) USER MOD Single : A 67 SER OG : rot 180:sc= 0.0107 USER MOD Single : A 69 MET CE :methyl -151:sc= 0 (180deg=-0.785) USER MOD Single : A 70 LYS NZ :NH3+ 147:sc= 0.107 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -9.532 14.979 6.174 1.00 0.00 N ATOM 129 CA PRO A 12 -9.916 13.608 6.524 1.00 0.00 C ATOM 130 C PRO A 12 -8.799 12.607 6.252 1.00 0.00 C ATOM 131 O PRO A 12 -8.223 12.583 5.164 1.00 0.00 O ATOM 132 CB PRO A 12 -11.115 13.332 5.613 1.00 0.00 C ATOM 133 CG PRO A 12 -10.924 14.242 4.449 1.00 0.00 C ATOM 134 CD PRO A 12 -10.258 15.476 4.993 1.00 0.00 C ATOM 0 HA PRO A 12 -10.138 13.505 7.586 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.142 12.288 5.299 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.056 13.536 6.124 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.308 13.772 3.683 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.879 14.487 3.984 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.582 15.922 4.264 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.987 16.241 5.262 1.00 0.00 H new ATOM 142 N VAL A 13 -8.497 11.779 7.248 1.00 0.00 N ATOM 143 CA VAL A 13 -7.450 10.774 7.115 1.00 0.00 C ATOM 144 C VAL A 13 -8.004 9.476 6.539 1.00 0.00 C ATOM 145 O VAL A 13 -9.002 8.944 7.026 1.00 0.00 O ATOM 146 CB VAL A 13 -6.782 10.477 8.471 1.00 0.00 C ATOM 147 CG1 VAL A 13 -6.037 11.701 8.979 1.00 0.00 C ATOM 148 CG2 VAL A 13 -7.818 10.014 9.485 1.00 0.00 C ATOM 0 H VAL A 13 -8.963 11.785 8.155 1.00 0.00 H new ATOM 0 HA VAL A 13 -6.705 11.182 6.432 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.059 9.673 8.332 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.572 11.472 9.938 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.267 11.983 8.260 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.737 12.527 9.104 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.329 9.809 10.437 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -8.567 10.794 9.623 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.302 9.107 9.123 1.00 0.00 H new ATOM 158 N TYR A 14 -7.350 8.970 5.499 1.00 0.00 N ATOM 159 CA TYR A 14 -7.778 7.734 4.854 1.00 0.00 C ATOM 160 C TYR A 14 -6.883 6.568 5.262 1.00 0.00 C ATOM 161 O TYR A 14 -7.358 5.554 5.774 1.00 0.00 O ATOM 162 CB TYR A 14 -7.762 7.896 3.333 1.00 0.00 C ATOM 163 CG TYR A 14 -8.265 9.242 2.863 1.00 0.00 C ATOM 164 CD1 TYR A 14 -7.481 10.382 2.989 1.00 0.00 C ATOM 165 CD2 TYR A 14 -9.525 9.373 2.290 1.00 0.00 C ATOM 166 CE1 TYR A 14 -7.937 11.614 2.561 1.00 0.00 C ATOM 167 CE2 TYR A 14 -9.988 10.601 1.858 1.00 0.00 C ATOM 168 CZ TYR A 14 -9.191 11.718 1.996 1.00 0.00 C ATOM 169 OH TYR A 14 -9.649 12.943 1.567 1.00 0.00 O ATOM 0 H TYR A 14 -6.521 9.397 5.085 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.796 7.518 5.179 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.744 7.751 2.971 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -8.374 7.112 2.886 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.498 10.304 3.429 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -10.152 8.501 2.181 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.315 12.491 2.668 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -10.969 10.686 1.414 1.00 0.00 H new ATOM 0 HH TYR A 14 -10.549 12.843 1.193 1.00 0.00 H new ATOM 179 N CYS A 15 -5.583 6.720 5.032 1.00 0.00 N ATOM 180 CA CYS A 15 -4.618 5.682 5.374 1.00 0.00 C ATOM 181 C CYS A 15 -4.861 5.159 6.787 1.00 0.00 C ATOM 182 O CYS A 15 -5.703 5.682 7.519 1.00 0.00 O ATOM 183 CB CYS A 15 -3.192 6.223 5.257 1.00 0.00 C ATOM 184 SG CYS A 15 -1.930 4.938 4.986 1.00 0.00 S ATOM 0 H CYS A 15 -5.173 7.553 4.610 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.745 4.857 4.673 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.152 6.936 4.434 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.947 6.772 6.166 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.829 5.492 4.573 1.00 0.00 H new ATOM 189 N LEU A 16 -4.118 4.125 7.164 1.00 0.00 N ATOM 190 CA LEU A 16 -4.251 3.530 8.490 1.00 0.00 C ATOM 191 C LEU A 16 -3.466 4.328 9.526 1.00 0.00 C ATOM 192 O LEU A 16 -3.700 4.204 10.729 1.00 0.00 O ATOM 193 CB LEU A 16 -3.765 2.080 8.471 1.00 0.00 C ATOM 194 CG LEU A 16 -4.058 1.290 7.195 1.00 0.00 C ATOM 195 CD1 LEU A 16 -2.994 0.227 6.969 1.00 0.00 C ATOM 196 CD2 LEU A 16 -5.440 0.658 7.266 1.00 0.00 C ATOM 0 H LEU A 16 -3.417 3.681 6.571 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.305 3.550 8.766 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.688 2.077 8.637 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.219 1.555 9.312 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.038 1.979 6.351 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.219 -0.325 6.056 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.018 0.703 6.873 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.981 -0.460 7.815 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.632 0.100 6.350 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.488 -0.018 8.120 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.192 1.439 7.379 1.00 0.00 H new ATOM 208 N CYS A 17 -2.535 5.150 9.052 1.00 0.00 N ATOM 209 CA CYS A 17 -1.716 5.970 9.936 1.00 0.00 C ATOM 210 C CYS A 17 -2.427 7.276 10.279 1.00 0.00 C ATOM 211 O CYS A 17 -1.821 8.201 10.821 1.00 0.00 O ATOM 212 CB CYS A 17 -0.365 6.269 9.283 1.00 0.00 C ATOM 213 SG CYS A 17 -0.488 6.935 7.592 1.00 0.00 S ATOM 0 H CYS A 17 -2.329 5.266 8.060 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.551 5.413 10.858 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.177 6.982 9.904 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.226 5.353 9.259 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.017 6.041 6.811 1.00 0.00 H new ATOM 218 N ARG A 18 -3.716 7.344 9.960 1.00 0.00 N ATOM 219 CA ARG A 18 -4.509 8.536 10.233 1.00 0.00 C ATOM 220 C ARG A 18 -3.917 9.755 9.532 1.00 0.00 C ATOM 221 O ARG A 18 -3.703 10.796 10.153 1.00 0.00 O ATOM 222 CB ARG A 18 -4.587 8.788 11.740 1.00 0.00 C ATOM 223 CG ARG A 18 -5.485 7.808 12.476 1.00 0.00 C ATOM 224 CD ARG A 18 -4.966 6.383 12.363 1.00 0.00 C ATOM 225 NE ARG A 18 -5.781 5.442 13.126 1.00 0.00 N ATOM 226 CZ ARG A 18 -5.647 5.244 14.432 1.00 0.00 C ATOM 227 NH1 ARG A 18 -4.735 5.918 15.118 1.00 0.00 N ATOM 228 NH2 ARG A 18 -6.426 4.369 15.056 1.00 0.00 N ATOM 0 H ARG A 18 -4.233 6.587 9.512 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.515 8.370 9.847 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.583 8.734 12.161 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.951 9.801 11.912 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.549 8.091 13.527 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.495 7.862 12.069 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.953 6.084 11.315 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.937 6.343 12.719 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.493 4.907 12.628 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.134 6.591 14.643 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.634 5.764 16.121 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.129 3.848 14.532 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.322 4.218 16.059 1.00 0.00 H new ATOM 242 N GLN A 19 -3.655 9.618 8.237 1.00 0.00 N ATOM 243 CA GLN A 19 -3.087 10.708 7.452 1.00 0.00 C ATOM 244 C GLN A 19 -4.030 11.116 6.325 1.00 0.00 C ATOM 245 O GLN A 19 -4.705 10.286 5.716 1.00 0.00 O ATOM 246 CB GLN A 19 -1.732 10.297 6.876 1.00 0.00 C ATOM 247 CG GLN A 19 -0.625 10.222 7.916 1.00 0.00 C ATOM 248 CD GLN A 19 -0.624 11.414 8.853 1.00 0.00 C ATOM 249 OE1 GLN A 19 -0.013 12.443 8.565 1.00 0.00 O ATOM 250 NE2 GLN A 19 -1.311 11.281 9.982 1.00 0.00 N ATOM 0 H GLN A 19 -3.827 8.763 7.708 1.00 0.00 H new ATOM 0 HA GLN A 19 -2.948 11.564 8.112 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.832 9.325 6.393 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -1.445 11.009 6.102 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -0.739 9.307 8.498 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.339 10.160 7.411 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -1.803 10.410 10.180 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -1.347 12.050 10.651 1.00 0.00 H new ATOM 259 N PRO A 20 -4.080 12.426 6.040 1.00 0.00 N ATOM 260 CA PRO A 20 -4.936 12.974 4.984 1.00 0.00 C ATOM 261 C PRO A 20 -4.456 12.588 3.589 1.00 0.00 C ATOM 262 O PRO A 20 -5.198 11.990 2.810 1.00 0.00 O ATOM 263 CB PRO A 20 -4.826 14.487 5.188 1.00 0.00 C ATOM 264 CG PRO A 20 -3.511 14.684 5.860 1.00 0.00 C ATOM 265 CD PRO A 20 -3.303 13.472 6.725 1.00 0.00 C ATOM 0 HA PRO A 20 -5.956 12.594 5.048 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.868 15.019 4.237 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.644 14.864 5.801 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -2.710 14.783 5.128 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -3.511 15.595 6.458 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.248 13.206 6.798 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.661 13.638 7.741 1.00 0.00 H new ATOM 273 N TYR A 21 -3.211 12.933 3.281 1.00 0.00 N ATOM 274 CA TYR A 21 -2.632 12.625 1.979 1.00 0.00 C ATOM 275 C TYR A 21 -1.173 13.066 1.912 1.00 0.00 C ATOM 276 O TYR A 21 -0.801 14.101 2.464 1.00 0.00 O ATOM 277 CB TYR A 21 -3.434 13.305 0.867 1.00 0.00 C ATOM 278 CG TYR A 21 -2.761 13.248 -0.486 1.00 0.00 C ATOM 279 CD1 TYR A 21 -2.672 12.054 -1.190 1.00 0.00 C ATOM 280 CD2 TYR A 21 -2.215 14.389 -1.060 1.00 0.00 C ATOM 281 CE1 TYR A 21 -2.058 11.997 -2.426 1.00 0.00 C ATOM 282 CE2 TYR A 21 -1.600 14.342 -2.297 1.00 0.00 C ATOM 283 CZ TYR A 21 -1.523 13.144 -2.975 1.00 0.00 C ATOM 284 OH TYR A 21 -0.912 13.092 -4.207 1.00 0.00 O ATOM 0 H TYR A 21 -2.583 13.426 3.916 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.672 11.545 1.839 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.414 12.833 0.796 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.601 14.348 1.137 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.090 11.154 -0.763 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -2.272 15.329 -0.531 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.997 11.060 -2.960 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -1.182 15.239 -2.730 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.805 14.001 -4.558 1.00 0.00 H new ATOM 294 N ASN A 22 -0.353 12.273 1.231 1.00 0.00 N ATOM 295 CA ASN A 22 1.066 12.581 1.091 1.00 0.00 C ATOM 296 C ASN A 22 1.523 12.396 -0.353 1.00 0.00 C ATOM 297 O ASN A 22 2.021 11.334 -0.727 1.00 0.00 O ATOM 298 CB ASN A 22 1.896 11.691 2.018 1.00 0.00 C ATOM 299 CG ASN A 22 1.729 12.062 3.479 1.00 0.00 C ATOM 300 OD1 ASN A 22 1.673 13.241 3.829 1.00 0.00 O ATOM 301 ND2 ASN A 22 1.648 11.055 4.340 1.00 0.00 N ATOM 0 H ASN A 22 -0.646 11.413 0.768 1.00 0.00 H new ATOM 0 HA ASN A 22 1.215 13.624 1.370 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.605 10.650 1.875 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.948 11.768 1.745 1.00 0.00 H new ATOM 0 HD21 ASN A 22 1.535 11.243 5.336 1.00 0.00 H new ATOM 0 HD22 ASN A 22 1.699 10.093 4.006 1.00 0.00 H new ATOM 308 N VAL A 23 1.350 13.438 -1.160 1.00 0.00 N ATOM 309 CA VAL A 23 1.746 13.392 -2.563 1.00 0.00 C ATOM 310 C VAL A 23 3.122 12.757 -2.725 1.00 0.00 C ATOM 311 O VAL A 23 3.327 11.906 -3.590 1.00 0.00 O ATOM 312 CB VAL A 23 1.766 14.800 -3.187 1.00 0.00 C ATOM 313 CG1 VAL A 23 2.774 15.686 -2.473 1.00 0.00 C ATOM 314 CG2 VAL A 23 2.073 14.719 -4.674 1.00 0.00 C ATOM 0 H VAL A 23 0.938 14.324 -0.867 1.00 0.00 H new ATOM 0 HA VAL A 23 1.005 12.783 -3.081 1.00 0.00 H new ATOM 0 HB VAL A 23 0.779 15.246 -3.067 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.774 16.677 -2.928 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.503 15.770 -1.420 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.768 15.248 -2.558 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.083 15.723 -5.099 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.048 14.254 -4.819 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.308 14.122 -5.171 1.00 0.00 H new ATOM 324 N ASN A 24 4.064 13.176 -1.885 1.00 0.00 N ATOM 325 CA ASN A 24 5.423 12.648 -1.935 1.00 0.00 C ATOM 326 C ASN A 24 5.427 11.137 -1.728 1.00 0.00 C ATOM 327 O ASN A 24 6.282 10.428 -2.260 1.00 0.00 O ATOM 328 CB ASN A 24 6.293 13.323 -0.874 1.00 0.00 C ATOM 329 CG ASN A 24 5.937 14.783 -0.676 1.00 0.00 C ATOM 330 OD1 ASN A 24 5.433 15.174 0.378 1.00 0.00 O ATOM 331 ND2 ASN A 24 6.197 15.598 -1.692 1.00 0.00 N ATOM 0 H ASN A 24 3.911 13.879 -1.162 1.00 0.00 H new ATOM 0 HA ASN A 24 5.834 12.862 -2.922 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.183 12.794 0.072 1.00 0.00 H new ATOM 0 HB3 ASN A 24 7.341 13.244 -1.163 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.978 16.592 -1.618 1.00 0.00 H new ATOM 0 HD22 ASN A 24 6.615 15.230 -2.547 1.00 0.00 H new ATOM 338 N HIS A 25 4.465 10.649 -0.951 1.00 0.00 N ATOM 339 CA HIS A 25 4.357 9.221 -0.673 1.00 0.00 C ATOM 340 C HIS A 25 3.293 8.575 -1.556 1.00 0.00 C ATOM 341 O HIS A 25 2.107 8.886 -1.445 1.00 0.00 O ATOM 342 CB HIS A 25 4.021 8.990 0.801 1.00 0.00 C ATOM 343 CG HIS A 25 5.065 9.511 1.741 1.00 0.00 C ATOM 344 ND1 HIS A 25 5.037 9.277 3.100 1.00 0.00 N ATOM 345 CD2 HIS A 25 6.171 10.255 1.511 1.00 0.00 C ATOM 346 CE1 HIS A 25 6.081 9.857 3.665 1.00 0.00 C ATOM 347 NE2 HIS A 25 6.785 10.457 2.723 1.00 0.00 N ATOM 0 H HIS A 25 3.749 11.221 -0.503 1.00 0.00 H new ATOM 0 HA HIS A 25 5.319 8.759 -0.895 1.00 0.00 H new ATOM 0 HB2 HIS A 25 3.068 9.469 1.028 1.00 0.00 H new ATOM 0 HB3 HIS A 25 3.890 7.922 0.972 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.508 10.622 0.553 1.00 0.00 H new ATOM 0 HE1 HIS A 25 6.318 9.843 4.719 1.00 0.00 H new ATOM 0 HE2 HIS A 25 7.645 10.985 2.871 1.00 0.00 H new ATOM 356 N PHE A 26 3.726 7.676 -2.434 1.00 0.00 N ATOM 357 CA PHE A 26 2.811 6.987 -3.337 1.00 0.00 C ATOM 358 C PHE A 26 1.565 6.516 -2.594 1.00 0.00 C ATOM 359 O PHE A 26 1.631 6.142 -1.423 1.00 0.00 O ATOM 360 CB PHE A 26 3.510 5.794 -3.992 1.00 0.00 C ATOM 361 CG PHE A 26 2.561 4.727 -4.460 1.00 0.00 C ATOM 362 CD1 PHE A 26 1.931 3.895 -3.550 1.00 0.00 C ATOM 363 CD2 PHE A 26 2.301 4.557 -5.810 1.00 0.00 C ATOM 364 CE1 PHE A 26 1.057 2.912 -3.977 1.00 0.00 C ATOM 365 CE2 PHE A 26 1.428 3.577 -6.243 1.00 0.00 C ATOM 366 CZ PHE A 26 0.807 2.753 -5.326 1.00 0.00 C ATOM 0 H PHE A 26 4.704 7.408 -2.539 1.00 0.00 H new ATOM 0 HA PHE A 26 2.506 7.691 -4.111 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.095 6.147 -4.841 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.212 5.359 -3.281 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.124 4.015 -2.494 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.786 5.197 -6.532 1.00 0.00 H new ATOM 0 HE1 PHE A 26 0.571 2.270 -3.257 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.232 3.456 -7.298 1.00 0.00 H new ATOM 0 HZ PHE A 26 0.127 1.985 -5.663 1.00 0.00 H new ATOM 376 N MET A 27 0.428 6.538 -3.283 1.00 0.00 N ATOM 377 CA MET A 27 -0.834 6.113 -2.689 1.00 0.00 C ATOM 378 C MET A 27 -1.740 5.475 -3.737 1.00 0.00 C ATOM 379 O MET A 27 -1.542 5.661 -4.938 1.00 0.00 O ATOM 380 CB MET A 27 -1.543 7.303 -2.040 1.00 0.00 C ATOM 381 CG MET A 27 -1.018 7.643 -0.655 1.00 0.00 C ATOM 382 SD MET A 27 -1.869 9.049 0.085 1.00 0.00 S ATOM 383 CE MET A 27 -2.980 8.216 1.216 1.00 0.00 C ATOM 0 H MET A 27 0.355 6.846 -4.253 1.00 0.00 H new ATOM 0 HA MET A 27 -0.615 5.369 -1.923 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.435 8.175 -2.685 1.00 0.00 H new ATOM 0 HB3 MET A 27 -2.609 7.087 -1.972 1.00 0.00 H new ATOM 0 HG2 MET A 27 -1.128 6.774 -0.006 1.00 0.00 H new ATOM 0 HG3 MET A 27 0.048 7.861 -0.718 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.913 8.774 1.286 1.00 0.00 H new ATOM 0 HE2 MET A 27 -3.186 7.210 0.849 1.00 0.00 H new ATOM 0 HE3 MET A 27 -2.518 8.156 2.201 1.00 0.00 H new ATOM 393 N ILE A 28 -2.733 4.722 -3.274 1.00 0.00 N ATOM 394 CA ILE A 28 -3.669 4.058 -4.173 1.00 0.00 C ATOM 395 C ILE A 28 -5.102 4.191 -3.669 1.00 0.00 C ATOM 396 O ILE A 28 -5.352 4.811 -2.636 1.00 0.00 O ATOM 397 CB ILE A 28 -3.330 2.564 -4.335 1.00 0.00 C ATOM 398 CG1 ILE A 28 -2.421 2.099 -3.196 1.00 0.00 C ATOM 399 CG2 ILE A 28 -2.670 2.315 -5.682 1.00 0.00 C ATOM 400 CD1 ILE A 28 -3.088 2.131 -1.838 1.00 0.00 C ATOM 0 H ILE A 28 -2.910 4.557 -2.283 1.00 0.00 H new ATOM 0 HA ILE A 28 -3.580 4.549 -5.142 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.255 1.989 -4.294 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -2.084 1.083 -3.402 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.533 2.730 -3.170 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -2.436 1.255 -5.782 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -3.349 2.614 -6.481 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.751 2.897 -5.750 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -2.385 1.788 -1.079 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -3.400 3.150 -1.610 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -3.960 1.477 -1.846 1.00 0.00 H new ATOM 412 N GLU A 29 -6.040 3.603 -4.405 1.00 0.00 N ATOM 413 CA GLU A 29 -7.448 3.655 -4.032 1.00 0.00 C ATOM 414 C GLU A 29 -8.078 2.266 -4.090 1.00 0.00 C ATOM 415 O GLU A 29 -7.990 1.573 -5.104 1.00 0.00 O ATOM 416 CB GLU A 29 -8.208 4.611 -4.954 1.00 0.00 C ATOM 417 CG GLU A 29 -9.713 4.592 -4.744 1.00 0.00 C ATOM 418 CD GLU A 29 -10.408 3.546 -5.595 1.00 0.00 C ATOM 419 OE1 GLU A 29 -9.855 3.180 -6.653 1.00 0.00 O ATOM 420 OE2 GLU A 29 -11.505 3.095 -5.203 1.00 0.00 O ATOM 0 H GLU A 29 -5.850 3.085 -5.263 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.513 4.022 -3.008 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.840 5.625 -4.795 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.991 4.352 -5.990 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.927 4.400 -3.693 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.121 5.575 -4.978 1.00 0.00 H new ATOM 427 N CYS A 30 -8.715 1.866 -2.994 1.00 0.00 N ATOM 428 CA CYS A 30 -9.359 0.560 -2.918 1.00 0.00 C ATOM 429 C CYS A 30 -10.665 0.551 -3.708 1.00 0.00 C ATOM 430 O CYS A 30 -11.534 1.396 -3.500 1.00 0.00 O ATOM 431 CB CYS A 30 -9.630 0.187 -1.459 1.00 0.00 C ATOM 432 SG CYS A 30 -10.659 -1.302 -1.252 1.00 0.00 S ATOM 0 H CYS A 30 -8.799 2.428 -2.147 1.00 0.00 H new ATOM 0 HA CYS A 30 -8.685 -0.177 -3.356 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -8.678 0.031 -0.952 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -10.120 1.026 -0.965 1.00 0.00 H new ATOM 0 HG CYS A 30 -10.570 -1.724 -0.026 1.00 0.00 H new ATOM 437 N GLY A 31 -10.794 -0.412 -4.616 1.00 0.00 N ATOM 438 CA GLY A 31 -11.996 -0.514 -5.423 1.00 0.00 C ATOM 439 C GLY A 31 -13.139 -1.175 -4.680 1.00 0.00 C ATOM 440 O GLY A 31 -14.048 -1.735 -5.294 1.00 0.00 O ATOM 0 H GLY A 31 -10.088 -1.123 -4.807 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.302 0.483 -5.741 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -11.776 -1.083 -6.326 1.00 0.00 H new ATOM 444 N LEU A 32 -13.095 -1.114 -3.353 1.00 0.00 N ATOM 445 CA LEU A 32 -14.135 -1.714 -2.524 1.00 0.00 C ATOM 446 C LEU A 32 -14.640 -0.721 -1.482 1.00 0.00 C ATOM 447 O LEU A 32 -15.827 -0.697 -1.156 1.00 0.00 O ATOM 448 CB LEU A 32 -13.602 -2.970 -1.833 1.00 0.00 C ATOM 449 CG LEU A 32 -12.982 -4.028 -2.747 1.00 0.00 C ATOM 450 CD1 LEU A 32 -12.474 -5.207 -1.932 1.00 0.00 C ATOM 451 CD2 LEU A 32 -13.992 -4.492 -3.787 1.00 0.00 C ATOM 0 H LEU A 32 -12.350 -0.655 -2.828 1.00 0.00 H new ATOM 0 HA LEU A 32 -14.968 -1.989 -3.171 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.853 -2.667 -1.101 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -14.420 -3.431 -1.280 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.135 -3.580 -3.266 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -12.036 -5.949 -2.600 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.718 -4.863 -1.227 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -13.303 -5.655 -1.385 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -13.534 -5.245 -4.429 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.859 -4.922 -3.286 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -14.307 -3.642 -4.392 1.00 0.00 H new ATOM 463 N CYS A 33 -13.731 0.098 -0.963 1.00 0.00 N ATOM 464 CA CYS A 33 -14.083 1.094 0.041 1.00 0.00 C ATOM 465 C CYS A 33 -13.827 2.506 -0.480 1.00 0.00 C ATOM 466 O CYS A 33 -14.217 3.489 0.148 1.00 0.00 O ATOM 467 CB CYS A 33 -13.284 0.860 1.325 1.00 0.00 C ATOM 468 SG CYS A 33 -13.168 -0.890 1.819 1.00 0.00 S ATOM 0 H CYS A 33 -12.744 0.091 -1.222 1.00 0.00 H new ATOM 0 HA CYS A 33 -15.146 0.993 0.259 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -12.277 1.256 1.191 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -13.744 1.426 2.135 1.00 0.00 H new ATOM 0 HG CYS A 33 -12.364 -1.516 1.012 1.00 0.00 H new ATOM 473 N GLN A 34 -13.170 2.595 -1.631 1.00 0.00 N ATOM 474 CA GLN A 34 -12.861 3.885 -2.236 1.00 0.00 C ATOM 475 C GLN A 34 -11.967 4.715 -1.322 1.00 0.00 C ATOM 476 O GLN A 34 -11.961 5.945 -1.391 1.00 0.00 O ATOM 477 CB GLN A 34 -14.150 4.651 -2.540 1.00 0.00 C ATOM 478 CG GLN A 34 -14.984 4.024 -3.645 1.00 0.00 C ATOM 479 CD GLN A 34 -15.993 4.990 -4.235 1.00 0.00 C ATOM 480 OE1 GLN A 34 -17.078 5.185 -3.686 1.00 0.00 O ATOM 481 NE2 GLN A 34 -15.639 5.601 -5.360 1.00 0.00 N ATOM 0 H GLN A 34 -12.841 1.790 -2.164 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.326 3.702 -3.168 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -14.750 4.710 -1.632 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -13.897 5.673 -2.822 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -14.324 3.667 -4.435 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -15.508 3.154 -3.250 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -14.730 5.409 -5.780 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -16.277 6.262 -5.804 1.00 0.00 H new ATOM 490 N ASP A 35 -11.212 4.036 -0.465 1.00 0.00 N ATOM 491 CA ASP A 35 -10.312 4.711 0.463 1.00 0.00 C ATOM 492 C ASP A 35 -8.910 4.828 -0.127 1.00 0.00 C ATOM 493 O ASP A 35 -8.609 4.230 -1.160 1.00 0.00 O ATOM 494 CB ASP A 35 -10.257 3.956 1.792 1.00 0.00 C ATOM 495 CG ASP A 35 -11.556 4.055 2.568 1.00 0.00 C ATOM 496 OD1 ASP A 35 -12.366 4.954 2.257 1.00 0.00 O ATOM 497 OD2 ASP A 35 -11.764 3.232 3.484 1.00 0.00 O ATOM 0 H ASP A 35 -11.205 3.019 -0.394 1.00 0.00 H new ATOM 0 HA ASP A 35 -10.698 5.715 0.639 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.030 2.907 1.602 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -9.443 4.353 2.399 1.00 0.00 H new ATOM 502 N TRP A 36 -8.058 5.603 0.534 1.00 0.00 N ATOM 503 CA TRP A 36 -6.688 5.800 0.074 1.00 0.00 C ATOM 504 C TRP A 36 -5.688 5.322 1.121 1.00 0.00 C ATOM 505 O TRP A 36 -5.962 5.368 2.321 1.00 0.00 O ATOM 506 CB TRP A 36 -6.444 7.275 -0.247 1.00 0.00 C ATOM 507 CG TRP A 36 -7.108 7.725 -1.513 1.00 0.00 C ATOM 508 CD1 TRP A 36 -8.393 8.167 -1.652 1.00 0.00 C ATOM 509 CD2 TRP A 36 -6.521 7.775 -2.818 1.00 0.00 C ATOM 510 NE1 TRP A 36 -8.640 8.489 -2.965 1.00 0.00 N ATOM 511 CE2 TRP A 36 -7.507 8.259 -3.700 1.00 0.00 C ATOM 512 CE3 TRP A 36 -5.258 7.462 -3.327 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -7.268 8.433 -5.061 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -5.022 7.634 -4.677 1.00 0.00 C ATOM 515 CH2 TRP A 36 -6.023 8.117 -5.532 1.00 0.00 C ATOM 0 H TRP A 36 -8.292 6.105 1.390 1.00 0.00 H new ATOM 0 HA TRP A 36 -6.546 5.210 -0.832 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -6.806 7.884 0.581 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.371 7.450 -0.326 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -9.109 8.251 -0.848 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -9.524 8.842 -3.333 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -4.480 7.092 -2.676 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -8.038 8.804 -5.721 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -4.050 7.392 -5.081 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -5.807 8.242 -6.583 1.00 0.00 H new ATOM 526 N PHE A 37 -4.529 4.864 0.661 1.00 0.00 N ATOM 527 CA PHE A 37 -3.489 4.377 1.559 1.00 0.00 C ATOM 528 C PHE A 37 -2.107 4.550 0.935 1.00 0.00 C ATOM 529 O PHE A 37 -1.981 4.774 -0.270 1.00 0.00 O ATOM 530 CB PHE A 37 -3.726 2.904 1.898 1.00 0.00 C ATOM 531 CG PHE A 37 -5.109 2.623 2.414 1.00 0.00 C ATOM 532 CD1 PHE A 37 -6.157 2.397 1.537 1.00 0.00 C ATOM 533 CD2 PHE A 37 -5.359 2.586 3.776 1.00 0.00 C ATOM 534 CE1 PHE A 37 -7.430 2.138 2.008 1.00 0.00 C ATOM 535 CE2 PHE A 37 -6.630 2.327 4.253 1.00 0.00 C ATOM 536 CZ PHE A 37 -7.667 2.104 3.369 1.00 0.00 C ATOM 0 H PHE A 37 -4.286 4.820 -0.329 1.00 0.00 H new ATOM 0 HA PHE A 37 -3.531 4.965 2.476 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.550 2.301 1.007 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -2.997 2.589 2.645 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -5.977 2.424 0.472 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.552 2.761 4.472 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -8.238 1.962 1.314 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -6.812 2.299 5.317 1.00 0.00 H new ATOM 0 HZ PHE A 37 -8.661 1.903 3.740 1.00 0.00 H new ATOM 546 N HIS A 38 -1.073 4.446 1.763 1.00 0.00 N ATOM 547 CA HIS A 38 0.301 4.591 1.294 1.00 0.00 C ATOM 548 C HIS A 38 0.869 3.246 0.852 1.00 0.00 C ATOM 549 O HIS A 38 0.565 2.209 1.441 1.00 0.00 O ATOM 550 CB HIS A 38 1.177 5.192 2.393 1.00 0.00 C ATOM 551 CG HIS A 38 0.795 6.591 2.766 1.00 0.00 C ATOM 552 ND1 HIS A 38 0.381 6.947 4.032 1.00 0.00 N ATOM 553 CD2 HIS A 38 0.768 7.727 2.030 1.00 0.00 C ATOM 554 CE1 HIS A 38 0.114 8.240 4.059 1.00 0.00 C ATOM 555 NE2 HIS A 38 0.341 8.738 2.857 1.00 0.00 N ATOM 0 H HIS A 38 -1.160 4.262 2.762 1.00 0.00 H new ATOM 0 HA HIS A 38 0.297 5.263 0.436 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.119 4.560 3.279 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.216 5.184 2.063 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.033 7.821 0.987 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -0.231 8.796 4.918 1.00 0.00 H new ATOM 0 HE2 HIS A 38 0.219 9.714 2.587 1.00 0.00 H new ATOM 563 N GLY A 39 1.695 3.271 -0.189 1.00 0.00 N ATOM 564 CA GLY A 39 2.291 2.047 -0.692 1.00 0.00 C ATOM 565 C GLY A 39 3.173 1.366 0.336 1.00 0.00 C ATOM 566 O GLY A 39 3.354 0.149 0.299 1.00 0.00 O ATOM 0 H GLY A 39 1.962 4.117 -0.693 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.501 1.362 -0.999 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.881 2.272 -1.580 1.00 0.00 H new ATOM 570 N SER A 40 3.723 2.153 1.255 1.00 0.00 N ATOM 571 CA SER A 40 4.595 1.619 2.295 1.00 0.00 C ATOM 572 C SER A 40 3.777 1.062 3.457 1.00 0.00 C ATOM 573 O SER A 40 4.177 0.096 4.106 1.00 0.00 O ATOM 574 CB SER A 40 5.545 2.706 2.801 1.00 0.00 C ATOM 575 OG SER A 40 6.252 3.305 1.728 1.00 0.00 O ATOM 0 H SER A 40 3.580 3.162 1.301 1.00 0.00 H new ATOM 0 HA SER A 40 5.180 0.807 1.863 1.00 0.00 H new ATOM 0 HB2 SER A 40 4.979 3.467 3.338 1.00 0.00 H new ATOM 0 HB3 SER A 40 6.251 2.275 3.510 1.00 0.00 H new ATOM 0 HG SER A 40 6.851 3.997 2.077 1.00 0.00 H new ATOM 581 N CYS A 41 2.629 1.680 3.713 1.00 0.00 N ATOM 582 CA CYS A 41 1.753 1.249 4.796 1.00 0.00 C ATOM 583 C CYS A 41 1.018 -0.035 4.423 1.00 0.00 C ATOM 584 O CYS A 41 0.756 -0.884 5.275 1.00 0.00 O ATOM 585 CB CYS A 41 0.743 2.348 5.132 1.00 0.00 C ATOM 586 SG CYS A 41 1.424 3.697 6.149 1.00 0.00 S ATOM 0 H CYS A 41 2.283 2.481 3.185 1.00 0.00 H new ATOM 0 HA CYS A 41 2.371 1.052 5.672 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.356 2.767 4.203 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -0.102 1.902 5.657 1.00 0.00 H new ATOM 0 HG CYS A 41 0.561 4.667 6.217 1.00 0.00 H new ATOM 591 N VAL A 42 0.688 -0.171 3.142 1.00 0.00 N ATOM 592 CA VAL A 42 -0.015 -1.351 2.654 1.00 0.00 C ATOM 593 C VAL A 42 0.950 -2.336 2.003 1.00 0.00 C ATOM 594 O VAL A 42 0.863 -3.543 2.222 1.00 0.00 O ATOM 595 CB VAL A 42 -1.109 -0.973 1.638 1.00 0.00 C ATOM 596 CG1 VAL A 42 -1.996 0.131 2.195 1.00 0.00 C ATOM 597 CG2 VAL A 42 -0.485 -0.552 0.316 1.00 0.00 C ATOM 0 H VAL A 42 0.897 0.522 2.424 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.481 -1.822 3.520 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.731 -1.849 1.457 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.763 0.385 1.464 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.471 -0.213 3.114 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.390 1.012 2.407 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.272 -0.288 -0.390 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.162 0.310 0.477 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.103 -1.376 -0.087 1.00 0.00 H new ATOM 607 N GLY A 43 1.871 -1.810 1.200 1.00 0.00 N ATOM 608 CA GLY A 43 2.839 -2.657 0.529 1.00 0.00 C ATOM 609 C GLY A 43 2.650 -2.675 -0.975 1.00 0.00 C ATOM 610 O GLY A 43 2.702 -3.734 -1.601 1.00 0.00 O ATOM 0 H GLY A 43 1.963 -0.814 1.003 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.845 -2.308 0.761 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.757 -3.673 0.915 1.00 0.00 H new ATOM 614 N ILE A 44 2.427 -1.501 -1.556 1.00 0.00 N ATOM 615 CA ILE A 44 2.228 -1.387 -2.996 1.00 0.00 C ATOM 616 C ILE A 44 3.167 -0.350 -3.600 1.00 0.00 C ATOM 617 O ILE A 44 3.271 0.772 -3.103 1.00 0.00 O ATOM 618 CB ILE A 44 0.774 -1.007 -3.335 1.00 0.00 C ATOM 619 CG1 ILE A 44 -0.167 -2.172 -3.021 1.00 0.00 C ATOM 620 CG2 ILE A 44 0.660 -0.605 -4.797 1.00 0.00 C ATOM 621 CD1 ILE A 44 -1.625 -1.854 -3.270 1.00 0.00 C ATOM 0 H ILE A 44 2.380 -0.615 -1.052 1.00 0.00 H new ATOM 0 HA ILE A 44 2.448 -2.365 -3.424 1.00 0.00 H new ATOM 0 HB ILE A 44 0.483 -0.155 -2.721 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.118 -3.032 -3.627 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -0.039 -2.461 -1.978 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.373 -0.339 -5.022 1.00 0.00 H new ATOM 0 HG22 ILE A 44 1.305 0.252 -4.990 1.00 0.00 H new ATOM 0 HG23 ILE A 44 0.966 -1.439 -5.429 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -2.234 -2.725 -3.026 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.926 -1.014 -2.644 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -1.767 -1.594 -4.319 1.00 0.00 H new ATOM 633 N GLU A 45 3.849 -0.731 -4.676 1.00 0.00 N ATOM 634 CA GLU A 45 4.779 0.168 -5.348 1.00 0.00 C ATOM 635 C GLU A 45 4.105 0.869 -6.524 1.00 0.00 C ATOM 636 O GLU A 45 3.076 0.413 -7.024 1.00 0.00 O ATOM 637 CB GLU A 45 6.006 -0.605 -5.837 1.00 0.00 C ATOM 638 CG GLU A 45 7.021 -0.890 -4.742 1.00 0.00 C ATOM 639 CD GLU A 45 7.149 0.251 -3.753 1.00 0.00 C ATOM 640 OE1 GLU A 45 7.857 1.231 -4.067 1.00 0.00 O ATOM 641 OE2 GLU A 45 6.542 0.166 -2.665 1.00 0.00 O ATOM 0 H GLU A 45 3.775 -1.656 -5.100 1.00 0.00 H new ATOM 0 HA GLU A 45 5.096 0.924 -4.630 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.680 -1.549 -6.274 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.490 -0.037 -6.631 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.731 -1.796 -4.210 1.00 0.00 H new ATOM 0 HG3 GLU A 45 7.993 -1.084 -5.195 1.00 0.00 H new ATOM 648 N GLU A 46 4.692 1.979 -6.960 1.00 0.00 N ATOM 649 CA GLU A 46 4.147 2.743 -8.075 1.00 0.00 C ATOM 650 C GLU A 46 4.255 1.957 -9.378 1.00 0.00 C ATOM 651 O GLU A 46 3.343 1.975 -10.204 1.00 0.00 O ATOM 652 CB GLU A 46 4.878 4.081 -8.212 1.00 0.00 C ATOM 653 CG GLU A 46 4.509 4.850 -9.469 1.00 0.00 C ATOM 654 CD GLU A 46 5.209 4.318 -10.705 1.00 0.00 C ATOM 655 OE1 GLU A 46 6.454 4.399 -10.762 1.00 0.00 O ATOM 656 OE2 GLU A 46 4.512 3.821 -11.614 1.00 0.00 O ATOM 0 H GLU A 46 5.545 2.369 -6.558 1.00 0.00 H new ATOM 0 HA GLU A 46 3.093 2.932 -7.871 1.00 0.00 H new ATOM 0 HB2 GLU A 46 4.656 4.697 -7.341 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.953 3.900 -8.209 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.430 4.800 -9.617 1.00 0.00 H new ATOM 0 HG3 GLU A 46 4.764 5.901 -9.335 1.00 0.00 H new ATOM 663 N GLU A 47 5.378 1.267 -9.555 1.00 0.00 N ATOM 664 CA GLU A 47 5.607 0.475 -10.758 1.00 0.00 C ATOM 665 C GLU A 47 4.522 -0.586 -10.925 1.00 0.00 C ATOM 666 O GLU A 47 4.213 -1.001 -12.041 1.00 0.00 O ATOM 667 CB GLU A 47 6.983 -0.191 -10.703 1.00 0.00 C ATOM 668 CG GLU A 47 7.146 -1.156 -9.541 1.00 0.00 C ATOM 669 CD GLU A 47 8.579 -1.245 -9.054 1.00 0.00 C ATOM 670 OE1 GLU A 47 9.374 -1.978 -9.678 1.00 0.00 O ATOM 671 OE2 GLU A 47 8.906 -0.581 -8.047 1.00 0.00 O ATOM 0 H GLU A 47 6.143 1.241 -8.881 1.00 0.00 H new ATOM 0 HA GLU A 47 5.571 1.146 -11.616 1.00 0.00 H new ATOM 0 HB2 GLU A 47 7.155 -0.727 -11.636 1.00 0.00 H new ATOM 0 HB3 GLU A 47 7.749 0.582 -10.633 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.505 -0.839 -8.718 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.807 -2.146 -9.846 1.00 0.00 H new ATOM 678 N ASN A 48 3.950 -1.019 -9.807 1.00 0.00 N ATOM 679 CA ASN A 48 2.901 -2.032 -9.828 1.00 0.00 C ATOM 680 C ASN A 48 1.525 -1.388 -9.970 1.00 0.00 C ATOM 681 O ASN A 48 0.649 -1.916 -10.654 1.00 0.00 O ATOM 682 CB ASN A 48 2.952 -2.876 -8.553 1.00 0.00 C ATOM 683 CG ASN A 48 4.357 -3.339 -8.222 1.00 0.00 C ATOM 684 OD1 ASN A 48 5.177 -3.559 -9.114 1.00 0.00 O ATOM 685 ND2 ASN A 48 4.643 -3.489 -6.934 1.00 0.00 N ATOM 0 H ASN A 48 4.195 -0.685 -8.875 1.00 0.00 H new ATOM 0 HA ASN A 48 3.071 -2.677 -10.690 1.00 0.00 H new ATOM 0 HB2 ASN A 48 2.558 -2.294 -7.720 1.00 0.00 H new ATOM 0 HB3 ASN A 48 2.304 -3.745 -8.670 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.573 -3.798 -6.651 1.00 0.00 H new ATOM 0 HD22 ASN A 48 3.933 -3.295 -6.228 1.00 0.00 H new ATOM 692 N ALA A 49 1.344 -0.243 -9.320 1.00 0.00 N ATOM 693 CA ALA A 49 0.076 0.474 -9.376 1.00 0.00 C ATOM 694 C ALA A 49 -0.437 0.572 -10.808 1.00 0.00 C ATOM 695 O ALA A 49 -1.569 0.189 -11.101 1.00 0.00 O ATOM 696 CB ALA A 49 0.229 1.863 -8.772 1.00 0.00 C ATOM 0 H ALA A 49 2.059 0.208 -8.749 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.656 -0.086 -8.794 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.725 2.388 -8.820 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.543 1.775 -7.732 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.979 2.422 -9.331 1.00 0.00 H new ATOM 702 N VAL A 50 0.404 1.089 -11.699 1.00 0.00 N ATOM 703 CA VAL A 50 0.036 1.237 -13.102 1.00 0.00 C ATOM 704 C VAL A 50 -0.552 -0.056 -13.655 1.00 0.00 C ATOM 705 O VAL A 50 -1.296 -0.043 -14.636 1.00 0.00 O ATOM 706 CB VAL A 50 1.247 1.646 -13.960 1.00 0.00 C ATOM 707 CG1 VAL A 50 2.311 0.559 -13.935 1.00 0.00 C ATOM 708 CG2 VAL A 50 0.812 1.945 -15.387 1.00 0.00 C ATOM 0 H VAL A 50 1.345 1.412 -11.474 1.00 0.00 H new ATOM 0 HA VAL A 50 -0.716 2.025 -13.151 1.00 0.00 H new ATOM 0 HB VAL A 50 1.679 2.554 -13.538 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.159 0.866 -14.547 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.643 0.398 -12.909 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.894 -0.367 -14.331 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.681 2.232 -15.979 1.00 0.00 H new ATOM 0 HG22 VAL A 50 0.354 1.056 -15.822 1.00 0.00 H new ATOM 0 HG23 VAL A 50 0.089 2.761 -15.384 1.00 0.00 H new ATOM 718 N ASP A 51 -0.213 -1.173 -13.020 1.00 0.00 N ATOM 719 CA ASP A 51 -0.708 -2.476 -13.448 1.00 0.00 C ATOM 720 C ASP A 51 -1.906 -2.905 -12.606 1.00 0.00 C ATOM 721 O ASP A 51 -2.675 -3.781 -13.004 1.00 0.00 O ATOM 722 CB ASP A 51 0.401 -3.524 -13.349 1.00 0.00 C ATOM 723 CG ASP A 51 1.284 -3.550 -14.581 1.00 0.00 C ATOM 724 OD1 ASP A 51 2.027 -2.570 -14.800 1.00 0.00 O ATOM 725 OD2 ASP A 51 1.234 -4.551 -15.326 1.00 0.00 O ATOM 0 H ASP A 51 0.403 -1.202 -12.207 1.00 0.00 H new ATOM 0 HA ASP A 51 -1.027 -2.393 -14.487 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.013 -3.319 -12.471 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -0.045 -4.508 -13.204 1.00 0.00 H new ATOM 730 N ILE A 52 -2.058 -2.283 -11.441 1.00 0.00 N ATOM 731 CA ILE A 52 -3.162 -2.601 -10.544 1.00 0.00 C ATOM 732 C ILE A 52 -4.449 -1.917 -10.993 1.00 0.00 C ATOM 733 O ILE A 52 -4.665 -0.737 -10.718 1.00 0.00 O ATOM 734 CB ILE A 52 -2.849 -2.182 -9.096 1.00 0.00 C ATOM 735 CG1 ILE A 52 -1.618 -2.930 -8.580 1.00 0.00 C ATOM 736 CG2 ILE A 52 -4.049 -2.442 -8.198 1.00 0.00 C ATOM 737 CD1 ILE A 52 -1.110 -2.415 -7.251 1.00 0.00 C ATOM 0 H ILE A 52 -1.431 -1.556 -11.097 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.297 -3.682 -10.579 1.00 0.00 H new ATOM 0 HB ILE A 52 -2.634 -1.114 -9.081 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -1.861 -3.988 -8.482 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.820 -2.853 -9.319 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -3.812 -2.141 -7.178 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -4.903 -1.868 -8.557 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.293 -3.504 -8.215 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.236 -2.992 -6.947 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.835 -1.365 -7.349 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -1.892 -2.517 -6.498 1.00 0.00 H new ATOM 749 N ASP A 53 -5.300 -2.667 -11.684 1.00 0.00 N ATOM 750 CA ASP A 53 -6.568 -2.134 -12.169 1.00 0.00 C ATOM 751 C ASP A 53 -7.481 -1.759 -11.005 1.00 0.00 C ATOM 752 O ASP A 53 -8.061 -0.673 -10.984 1.00 0.00 O ATOM 753 CB ASP A 53 -7.264 -3.155 -13.069 1.00 0.00 C ATOM 754 CG ASP A 53 -8.100 -2.499 -14.151 1.00 0.00 C ATOM 755 OD1 ASP A 53 -8.433 -1.305 -14.001 1.00 0.00 O ATOM 756 OD2 ASP A 53 -8.420 -3.180 -15.148 1.00 0.00 O ATOM 0 H ASP A 53 -5.135 -3.645 -11.921 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.358 -1.234 -12.747 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -6.515 -3.797 -13.532 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.901 -3.797 -12.460 1.00 0.00 H new ATOM 761 N ILE A 54 -7.603 -2.664 -10.040 1.00 0.00 N ATOM 762 CA ILE A 54 -8.445 -2.428 -8.874 1.00 0.00 C ATOM 763 C ILE A 54 -7.731 -2.836 -7.589 1.00 0.00 C ATOM 764 O ILE A 54 -7.714 -4.011 -7.223 1.00 0.00 O ATOM 765 CB ILE A 54 -9.776 -3.196 -8.975 1.00 0.00 C ATOM 766 CG1 ILE A 54 -10.478 -2.872 -10.295 1.00 0.00 C ATOM 767 CG2 ILE A 54 -10.673 -2.858 -7.794 1.00 0.00 C ATOM 768 CD1 ILE A 54 -11.860 -3.476 -10.408 1.00 0.00 C ATOM 0 H ILE A 54 -7.129 -3.567 -10.043 1.00 0.00 H new ATOM 0 HA ILE A 54 -8.654 -1.359 -8.847 1.00 0.00 H new ATOM 0 HB ILE A 54 -9.565 -4.265 -8.951 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -10.553 -1.790 -10.401 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -9.865 -3.231 -11.121 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -11.610 -3.408 -7.879 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -10.173 -3.135 -6.866 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -10.880 -1.788 -7.789 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -12.298 -3.205 -11.369 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -11.790 -4.561 -10.334 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -12.490 -3.097 -9.603 1.00 0.00 H new ATOM 780 N TYR A 55 -7.145 -1.857 -6.908 1.00 0.00 N ATOM 781 CA TYR A 55 -6.429 -2.114 -5.664 1.00 0.00 C ATOM 782 C TYR A 55 -7.392 -2.540 -4.560 1.00 0.00 C ATOM 783 O TYR A 55 -8.515 -2.043 -4.473 1.00 0.00 O ATOM 784 CB TYR A 55 -5.656 -0.868 -5.230 1.00 0.00 C ATOM 785 CG TYR A 55 -5.292 -0.862 -3.762 1.00 0.00 C ATOM 786 CD1 TYR A 55 -4.550 -1.896 -3.206 1.00 0.00 C ATOM 787 CD2 TYR A 55 -5.691 0.178 -2.931 1.00 0.00 C ATOM 788 CE1 TYR A 55 -4.216 -1.896 -1.866 1.00 0.00 C ATOM 789 CE2 TYR A 55 -5.361 0.188 -1.590 1.00 0.00 C ATOM 790 CZ TYR A 55 -4.623 -0.851 -1.062 1.00 0.00 C ATOM 791 OH TYR A 55 -4.292 -0.846 0.274 1.00 0.00 O ATOM 0 H TYR A 55 -7.152 -0.879 -7.196 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.725 -2.927 -5.840 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -4.744 -0.792 -5.822 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -6.254 0.016 -5.451 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -4.228 -2.715 -3.833 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -6.269 0.993 -3.341 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.640 -2.709 -1.450 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -5.679 1.004 -0.958 1.00 0.00 H new ATOM 0 HH TYR A 55 -4.934 -0.295 0.768 1.00 0.00 H new ATOM 801 N HIS A 56 -6.943 -3.465 -3.717 1.00 0.00 N ATOM 802 CA HIS A 56 -7.762 -3.958 -2.616 1.00 0.00 C ATOM 803 C HIS A 56 -7.083 -3.700 -1.274 1.00 0.00 C ATOM 804 O HIS A 56 -6.050 -4.295 -0.966 1.00 0.00 O ATOM 805 CB HIS A 56 -8.033 -5.454 -2.785 1.00 0.00 C ATOM 806 CG HIS A 56 -9.154 -5.756 -3.731 1.00 0.00 C ATOM 807 ND1 HIS A 56 -9.706 -7.012 -3.866 1.00 0.00 N ATOM 808 CD2 HIS A 56 -9.828 -4.956 -4.590 1.00 0.00 C ATOM 809 CE1 HIS A 56 -10.670 -6.973 -4.769 1.00 0.00 C ATOM 810 NE2 HIS A 56 -10.764 -5.736 -5.223 1.00 0.00 N ATOM 0 H HIS A 56 -6.017 -3.888 -3.776 1.00 0.00 H new ATOM 0 HA HIS A 56 -8.710 -3.420 -2.632 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -7.126 -5.941 -3.142 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -8.264 -5.885 -1.811 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -9.661 -3.901 -4.748 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -11.277 -7.809 -5.082 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -11.425 -5.413 -5.929 1.00 0.00 H new ATOM 819 N CYS A 57 -7.669 -2.810 -0.481 1.00 0.00 N ATOM 820 CA CYS A 57 -7.121 -2.472 0.827 1.00 0.00 C ATOM 821 C CYS A 57 -6.815 -3.732 1.630 1.00 0.00 C ATOM 822 O CYS A 57 -7.367 -4.805 1.385 1.00 0.00 O ATOM 823 CB CYS A 57 -8.100 -1.586 1.600 1.00 0.00 C ATOM 824 SG CYS A 57 -9.519 -2.485 2.303 1.00 0.00 S ATOM 0 H CYS A 57 -8.524 -2.309 -0.722 1.00 0.00 H new ATOM 0 HA CYS A 57 -6.191 -1.925 0.673 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -7.563 -1.088 2.407 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -8.471 -0.806 0.935 1.00 0.00 H new ATOM 0 HG CYS A 57 -10.225 -3.002 1.341 1.00 0.00 H new ATOM 829 N PRO A 58 -5.913 -3.602 2.614 1.00 0.00 N ATOM 830 CA PRO A 58 -5.513 -4.719 3.475 1.00 0.00 C ATOM 831 C PRO A 58 -6.628 -5.150 4.422 1.00 0.00 C ATOM 832 O PRO A 58 -6.427 -6.004 5.285 1.00 0.00 O ATOM 833 CB PRO A 58 -4.330 -4.153 4.265 1.00 0.00 C ATOM 834 CG PRO A 58 -4.550 -2.679 4.273 1.00 0.00 C ATOM 835 CD PRO A 58 -5.214 -2.353 2.963 1.00 0.00 C ATOM 0 HA PRO A 58 -5.270 -5.611 2.898 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -4.302 -4.555 5.278 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -3.381 -4.409 3.794 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -5.178 -2.383 5.113 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -3.606 -2.144 4.376 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -5.908 -1.518 3.061 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -4.485 -2.074 2.202 1.00 0.00 H new ATOM 843 N ASP A 59 -7.803 -4.554 4.253 1.00 0.00 N ATOM 844 CA ASP A 59 -8.952 -4.877 5.092 1.00 0.00 C ATOM 845 C ASP A 59 -9.981 -5.691 4.314 1.00 0.00 C ATOM 846 O ASP A 59 -10.774 -6.430 4.897 1.00 0.00 O ATOM 847 CB ASP A 59 -9.595 -3.598 5.629 1.00 0.00 C ATOM 848 CG ASP A 59 -10.214 -3.792 6.999 1.00 0.00 C ATOM 849 OD1 ASP A 59 -9.456 -3.849 7.990 1.00 0.00 O ATOM 850 OD2 ASP A 59 -11.457 -3.888 7.081 1.00 0.00 O ATOM 0 H ASP A 59 -7.985 -3.845 3.543 1.00 0.00 H new ATOM 0 HA ASP A 59 -8.600 -5.477 5.931 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -8.843 -2.811 5.682 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -10.362 -3.260 4.932 1.00 0.00 H new ATOM 855 N CYS A 60 -9.964 -5.549 2.993 1.00 0.00 N ATOM 856 CA CYS A 60 -10.896 -6.268 2.133 1.00 0.00 C ATOM 857 C CYS A 60 -10.283 -7.576 1.641 1.00 0.00 C ATOM 858 O CYS A 60 -10.986 -8.566 1.442 1.00 0.00 O ATOM 859 CB CYS A 60 -11.297 -5.399 0.940 1.00 0.00 C ATOM 860 SG CYS A 60 -12.236 -3.905 1.391 1.00 0.00 S ATOM 0 H CYS A 60 -9.314 -4.942 2.494 1.00 0.00 H new ATOM 0 HA CYS A 60 -11.785 -6.501 2.718 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -10.397 -5.101 0.402 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -11.895 -5.998 0.253 1.00 0.00 H new ATOM 0 HG CYS A 60 -11.536 -3.186 2.218 1.00 0.00 H new ATOM 865 N GLU A 61 -8.968 -7.570 1.446 1.00 0.00 N ATOM 866 CA GLU A 61 -8.261 -8.756 0.976 1.00 0.00 C ATOM 867 C GLU A 61 -8.443 -9.919 1.947 1.00 0.00 C ATOM 868 O GLU A 61 -8.084 -11.056 1.645 1.00 0.00 O ATOM 869 CB GLU A 61 -6.771 -8.453 0.801 1.00 0.00 C ATOM 870 CG GLU A 61 -5.948 -9.662 0.389 1.00 0.00 C ATOM 871 CD GLU A 61 -4.488 -9.323 0.162 1.00 0.00 C ATOM 872 OE1 GLU A 61 -4.184 -8.651 -0.846 1.00 0.00 O ATOM 873 OE2 GLU A 61 -3.648 -9.731 0.992 1.00 0.00 O ATOM 0 H GLU A 61 -8.371 -6.758 1.606 1.00 0.00 H new ATOM 0 HA GLU A 61 -8.683 -9.040 0.012 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -6.654 -7.671 0.050 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -6.377 -8.058 1.737 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -6.024 -10.428 1.160 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -6.365 -10.087 -0.524 1.00 0.00 H new ATOM 880 N ALA A 62 -9.005 -9.624 3.115 1.00 0.00 N ATOM 881 CA ALA A 62 -9.237 -10.644 4.130 1.00 0.00 C ATOM 882 C ALA A 62 -10.567 -11.355 3.900 1.00 0.00 C ATOM 883 O ALA A 62 -10.883 -12.335 4.574 1.00 0.00 O ATOM 884 CB ALA A 62 -9.202 -10.025 5.519 1.00 0.00 C ATOM 0 H ALA A 62 -9.308 -8.687 3.381 1.00 0.00 H new ATOM 0 HA ALA A 62 -8.440 -11.384 4.054 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -9.377 -10.799 6.267 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.227 -9.569 5.690 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -9.977 -9.263 5.597 1.00 0.00 H new ATOM 890 N VAL A 63 -11.342 -10.854 2.944 1.00 0.00 N ATOM 891 CA VAL A 63 -12.638 -11.442 2.624 1.00 0.00 C ATOM 892 C VAL A 63 -12.815 -11.596 1.118 1.00 0.00 C ATOM 893 O VAL A 63 -13.223 -12.652 0.635 1.00 0.00 O ATOM 894 CB VAL A 63 -13.794 -10.590 3.182 1.00 0.00 C ATOM 895 CG1 VAL A 63 -15.124 -11.301 2.987 1.00 0.00 C ATOM 896 CG2 VAL A 63 -13.560 -10.271 4.651 1.00 0.00 C ATOM 0 H VAL A 63 -11.096 -10.042 2.377 1.00 0.00 H new ATOM 0 HA VAL A 63 -12.663 -12.426 3.092 1.00 0.00 H new ATOM 0 HB VAL A 63 -13.828 -9.650 2.631 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -15.929 -10.684 3.387 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -15.293 -11.472 1.924 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -15.106 -12.257 3.510 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -14.386 -9.669 5.029 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -13.498 -11.199 5.219 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -12.628 -9.717 4.759 1.00 0.00 H new ATOM 906 N PHE A 64 -12.505 -10.535 0.380 1.00 0.00 N ATOM 907 CA PHE A 64 -12.631 -10.552 -1.073 1.00 0.00 C ATOM 908 C PHE A 64 -11.476 -11.320 -1.710 1.00 0.00 C ATOM 909 O PHE A 64 -11.685 -12.187 -2.557 1.00 0.00 O ATOM 910 CB PHE A 64 -12.671 -9.123 -1.619 1.00 0.00 C ATOM 911 CG PHE A 64 -13.992 -8.440 -1.414 1.00 0.00 C ATOM 912 CD1 PHE A 64 -14.302 -7.853 -0.198 1.00 0.00 C ATOM 913 CD2 PHE A 64 -14.925 -8.385 -2.437 1.00 0.00 C ATOM 914 CE1 PHE A 64 -15.518 -7.223 -0.006 1.00 0.00 C ATOM 915 CE2 PHE A 64 -16.142 -7.756 -2.251 1.00 0.00 C ATOM 916 CZ PHE A 64 -16.439 -7.175 -1.033 1.00 0.00 C ATOM 0 H PHE A 64 -12.165 -9.653 0.764 1.00 0.00 H new ATOM 0 HA PHE A 64 -13.563 -11.057 -1.326 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -11.889 -8.536 -1.137 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -12.443 -9.143 -2.685 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -13.586 -7.888 0.609 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -14.699 -8.839 -3.391 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -15.747 -6.769 0.947 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -16.860 -7.719 -3.057 1.00 0.00 H new ATOM 0 HZ PHE A 64 -17.390 -6.684 -0.885 1.00 0.00 H new ATOM 926 N GLY A 65 -10.256 -10.993 -1.295 1.00 0.00 N ATOM 927 CA GLY A 65 -9.085 -11.660 -1.835 1.00 0.00 C ATOM 928 C GLY A 65 -8.074 -10.685 -2.406 1.00 0.00 C ATOM 929 O GLY A 65 -7.960 -9.543 -1.959 1.00 0.00 O ATOM 0 H GLY A 65 -10.057 -10.278 -0.595 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.613 -12.250 -1.050 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -9.394 -12.356 -2.615 1.00 0.00 H new ATOM 933 N PRO A 66 -7.316 -11.136 -3.416 1.00 0.00 N ATOM 934 CA PRO A 66 -6.295 -10.312 -4.069 1.00 0.00 C ATOM 935 C PRO A 66 -6.903 -9.185 -4.898 1.00 0.00 C ATOM 936 O PRO A 66 -8.095 -9.202 -5.206 1.00 0.00 O ATOM 937 CB PRO A 66 -5.562 -11.306 -4.973 1.00 0.00 C ATOM 938 CG PRO A 66 -6.558 -12.380 -5.242 1.00 0.00 C ATOM 939 CD PRO A 66 -7.398 -12.486 -3.999 1.00 0.00 C ATOM 0 HA PRO A 66 -5.648 -9.815 -3.346 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -5.232 -10.832 -5.897 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -4.673 -11.704 -4.484 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -7.172 -12.135 -6.108 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -6.063 -13.326 -5.460 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -8.427 -12.762 -4.231 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -7.012 -13.243 -3.316 1.00 0.00 H new ATOM 947 N SER A 67 -6.076 -8.208 -5.257 1.00 0.00 N ATOM 948 CA SER A 67 -6.533 -7.072 -6.048 1.00 0.00 C ATOM 949 C SER A 67 -6.472 -7.388 -7.539 1.00 0.00 C ATOM 950 O SER A 67 -5.600 -8.130 -7.992 1.00 0.00 O ATOM 951 CB SER A 67 -5.685 -5.836 -5.742 1.00 0.00 C ATOM 952 OG SER A 67 -4.302 -6.137 -5.809 1.00 0.00 O ATOM 0 H SER A 67 -5.086 -8.181 -5.012 1.00 0.00 H new ATOM 0 HA SER A 67 -7.570 -6.868 -5.780 1.00 0.00 H new ATOM 0 HB2 SER A 67 -5.923 -5.043 -6.451 1.00 0.00 H new ATOM 0 HB3 SER A 67 -5.931 -5.459 -4.749 1.00 0.00 H new ATOM 0 HG SER A 67 -3.782 -5.330 -5.611 1.00 0.00 H new ATOM 958 N ILE A 68 -7.404 -6.819 -8.297 1.00 0.00 N ATOM 959 CA ILE A 68 -7.455 -7.039 -9.737 1.00 0.00 C ATOM 960 C ILE A 68 -6.247 -6.420 -10.431 1.00 0.00 C ATOM 961 O ILE A 68 -5.590 -5.535 -9.884 1.00 0.00 O ATOM 962 CB ILE A 68 -8.741 -6.453 -10.350 1.00 0.00 C ATOM 963 CG1 ILE A 68 -9.957 -6.842 -9.507 1.00 0.00 C ATOM 964 CG2 ILE A 68 -8.910 -6.931 -11.784 1.00 0.00 C ATOM 965 CD1 ILE A 68 -10.133 -8.337 -9.354 1.00 0.00 C ATOM 0 H ILE A 68 -8.133 -6.203 -7.938 1.00 0.00 H new ATOM 0 HA ILE A 68 -7.446 -8.118 -9.892 1.00 0.00 H new ATOM 0 HB ILE A 68 -8.660 -5.366 -10.357 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -9.863 -6.392 -8.519 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -10.854 -6.423 -9.963 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -9.823 -6.508 -12.203 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -8.055 -6.609 -12.378 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -8.973 -8.019 -11.800 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -11.014 -8.539 -8.745 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -10.259 -8.791 -10.337 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -9.252 -8.759 -8.870 1.00 0.00 H new ATOM 977 N MET A 69 -5.961 -6.891 -11.640 1.00 0.00 N ATOM 978 CA MET A 69 -4.833 -6.382 -12.411 1.00 0.00 C ATOM 979 C MET A 69 -5.255 -6.053 -13.840 1.00 0.00 C ATOM 980 O MET A 69 -6.008 -6.802 -14.464 1.00 0.00 O ATOM 981 CB MET A 69 -3.694 -7.404 -12.426 1.00 0.00 C ATOM 982 CG MET A 69 -3.054 -7.619 -11.064 1.00 0.00 C ATOM 983 SD MET A 69 -1.321 -8.104 -11.180 1.00 0.00 S ATOM 984 CE MET A 69 -0.519 -6.503 -11.145 1.00 0.00 C ATOM 0 H MET A 69 -6.495 -7.624 -12.107 1.00 0.00 H new ATOM 0 HA MET A 69 -4.483 -5.466 -11.934 1.00 0.00 H new ATOM 0 HB2 MET A 69 -4.076 -8.356 -12.794 1.00 0.00 H new ATOM 0 HB3 MET A 69 -2.930 -7.074 -13.130 1.00 0.00 H new ATOM 0 HG2 MET A 69 -3.132 -6.701 -10.481 1.00 0.00 H new ATOM 0 HG3 MET A 69 -3.607 -8.388 -10.524 1.00 0.00 H new ATOM 0 HE1 MET A 69 0.419 -6.554 -11.697 1.00 0.00 H new ATOM 0 HE2 MET A 69 -1.170 -5.760 -11.605 1.00 0.00 H new ATOM 0 HE3 MET A 69 -0.317 -6.220 -10.112 1.00 0.00 H new ATOM 994 N LYS A 70 -4.766 -4.929 -14.353 1.00 0.00 N ATOM 995 CA LYS A 70 -5.091 -4.501 -15.708 1.00 0.00 C ATOM 996 C LYS A 70 -4.643 -5.542 -16.730 1.00 0.00 C ATOM 997 O LYS A 70 -3.634 -6.220 -16.537 1.00 0.00 O ATOM 998 CB LYS A 70 -4.430 -3.155 -16.012 1.00 0.00 C ATOM 999 CG LYS A 70 -4.808 -2.057 -15.033 1.00 0.00 C ATOM 1000 CD LYS A 70 -4.560 -0.677 -15.620 1.00 0.00 C ATOM 1001 CE LYS A 70 -4.206 0.332 -14.538 1.00 0.00 C ATOM 1002 NZ LYS A 70 -3.726 1.618 -15.116 1.00 0.00 N ATOM 0 H LYS A 70 -4.143 -4.298 -13.850 1.00 0.00 H new ATOM 0 HA LYS A 70 -6.173 -4.391 -15.778 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -3.347 -3.281 -16.003 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -4.706 -2.843 -17.019 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -5.859 -2.155 -14.763 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -4.231 -2.172 -14.115 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -3.751 -0.730 -16.349 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -5.449 -0.342 -16.155 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -5.080 0.518 -13.914 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -3.435 -0.085 -13.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -4.015 2.405 -14.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -2.689 1.600 -15.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -4.138 1.749 -16.062 1.00 0.00 H new