USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=17 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 2:sc= 0.767 USER MOD Set 1.2: A 33 CYS SG : rot -56:sc= 0.0688 USER MOD Set 1.3: A 57 CYS SG : rot -68:sc= 1.24 USER MOD Set 1.4: A 60 CYS SG : rot 56:sc= 1.72 USER MOD Set 2.1: A 15 CYS SG : rot 167:sc= 2.21 USER MOD Set 2.2: A 17 CYS SG : rot -65:sc= -0.969! USER MOD Set 2.3: A 22 ASN : amide:sc=0.000459 K(o=-0.96,f=-4.2) USER MOD Set 2.4: A 38 HIS : no HD1:sc= -2.03 K(o=-0.96,f=-7.4) USER MOD Set 2.5: A 41 CYS SG : rot 178:sc= -0.179 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN :FLIP amide:sc= -2.49 F(o=-4.3!,f=-2.5) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.194 X(o=-0.19,f=-0.19) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 MET CE :methyl -148:sc= -0.771 (180deg=-2.14!) USER MOD Single : A 34 GLN : amide:sc= -0.177 K(o=-0.18,f=-2.2!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 48 ASN :FLIP amide:sc= -0.0258 F(o=-0.75,f=-0.026) USER MOD Single : A 55 TYR OH : rot -171:sc= -2.64! USER MOD Single : A 56 HIS : no HE2:sc= -1.96 K(o=-2,f=-3!) USER MOD Single : A 67 SER OG : rot 180:sc= 0.119 USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 70 LYS NZ :NH3+ 161:sc= 0.157 (180deg=-0.361) USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -10.449 14.347 5.713 1.00 0.00 N ATOM 129 CA PRO A 12 -10.462 13.154 6.565 1.00 0.00 C ATOM 130 C PRO A 12 -9.321 12.196 6.239 1.00 0.00 C ATOM 131 O PRO A 12 -8.644 12.344 5.222 1.00 0.00 O ATOM 132 CB PRO A 12 -11.812 12.506 6.246 1.00 0.00 C ATOM 133 CG PRO A 12 -12.143 12.977 4.872 1.00 0.00 C ATOM 134 CD PRO A 12 -11.572 14.363 4.760 1.00 0.00 C ATOM 0 HA PRO A 12 -10.331 13.403 7.618 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.749 11.419 6.287 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.575 12.808 6.963 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.714 12.316 4.119 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -13.221 12.985 4.711 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.235 14.578 3.746 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.309 15.123 5.020 1.00 0.00 H new ATOM 142 N VAL A 13 -9.113 11.213 7.109 1.00 0.00 N ATOM 143 CA VAL A 13 -8.055 10.230 6.913 1.00 0.00 C ATOM 144 C VAL A 13 -8.587 8.980 6.221 1.00 0.00 C ATOM 145 O VAL A 13 -9.772 8.660 6.320 1.00 0.00 O ATOM 146 CB VAL A 13 -7.409 9.826 8.252 1.00 0.00 C ATOM 147 CG1 VAL A 13 -6.691 11.012 8.877 1.00 0.00 C ATOM 148 CG2 VAL A 13 -8.457 9.266 9.202 1.00 0.00 C ATOM 0 H VAL A 13 -9.664 11.076 7.957 1.00 0.00 H new ATOM 0 HA VAL A 13 -7.301 10.699 6.281 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.673 9.046 8.059 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.241 10.708 9.822 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.912 11.363 8.200 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.405 11.816 9.057 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.983 8.986 10.143 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -9.218 10.023 9.391 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.922 8.388 8.754 1.00 0.00 H new ATOM 158 N TYR A 14 -7.704 8.277 5.521 1.00 0.00 N ATOM 159 CA TYR A 14 -8.086 7.062 4.810 1.00 0.00 C ATOM 160 C TYR A 14 -7.120 5.923 5.122 1.00 0.00 C ATOM 161 O TYR A 14 -7.527 4.769 5.263 1.00 0.00 O ATOM 162 CB TYR A 14 -8.121 7.318 3.303 1.00 0.00 C ATOM 163 CG TYR A 14 -8.569 8.715 2.936 1.00 0.00 C ATOM 164 CD1 TYR A 14 -7.709 9.798 3.064 1.00 0.00 C ATOM 165 CD2 TYR A 14 -9.854 8.950 2.461 1.00 0.00 C ATOM 166 CE1 TYR A 14 -8.115 11.076 2.731 1.00 0.00 C ATOM 167 CE2 TYR A 14 -10.268 10.224 2.123 1.00 0.00 C ATOM 168 CZ TYR A 14 -9.396 11.284 2.261 1.00 0.00 C ATOM 169 OH TYR A 14 -9.803 12.555 1.926 1.00 0.00 O ATOM 0 H TYR A 14 -6.719 8.527 5.430 1.00 0.00 H new ATOM 0 HA TYR A 14 -9.082 6.772 5.145 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -7.127 7.144 2.890 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -8.791 6.596 2.836 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.706 9.638 3.430 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -10.540 8.123 2.354 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.434 11.907 2.838 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -11.269 10.389 1.753 1.00 0.00 H new ATOM 0 HH TYR A 14 -10.731 12.529 1.612 1.00 0.00 H new ATOM 179 N CYS A 15 -5.838 6.255 5.228 1.00 0.00 N ATOM 180 CA CYS A 15 -4.812 5.262 5.524 1.00 0.00 C ATOM 181 C CYS A 15 -4.976 4.714 6.938 1.00 0.00 C ATOM 182 O CYS A 15 -5.812 5.190 7.707 1.00 0.00 O ATOM 183 CB CYS A 15 -3.419 5.874 5.360 1.00 0.00 C ATOM 184 SG CYS A 15 -2.104 4.654 5.041 1.00 0.00 S ATOM 0 H CYS A 15 -5.484 7.205 5.113 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.925 4.438 4.820 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.443 6.590 4.538 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.171 6.433 6.262 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.028 5.269 4.648 1.00 0.00 H new ATOM 189 N LEU A 16 -4.173 3.711 7.274 1.00 0.00 N ATOM 190 CA LEU A 16 -4.228 3.097 8.597 1.00 0.00 C ATOM 191 C LEU A 16 -3.463 3.933 9.618 1.00 0.00 C ATOM 192 O LEU A 16 -3.745 3.880 10.815 1.00 0.00 O ATOM 193 CB LEU A 16 -3.653 1.680 8.547 1.00 0.00 C ATOM 194 CG LEU A 16 -3.947 0.881 7.278 1.00 0.00 C ATOM 195 CD1 LEU A 16 -2.849 -0.140 7.023 1.00 0.00 C ATOM 196 CD2 LEU A 16 -5.302 0.195 7.381 1.00 0.00 C ATOM 0 H LEU A 16 -3.476 3.305 6.649 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.272 3.048 8.905 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.572 1.744 8.670 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.039 1.123 9.401 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.975 1.572 6.436 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.076 -0.699 6.115 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.895 0.374 6.904 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.788 -0.827 7.867 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.494 -0.369 6.468 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.302 -0.484 8.234 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.081 0.946 7.514 1.00 0.00 H new ATOM 208 N CYS A 17 -2.496 4.707 9.136 1.00 0.00 N ATOM 209 CA CYS A 17 -1.691 5.556 10.005 1.00 0.00 C ATOM 210 C CYS A 17 -2.504 6.747 10.507 1.00 0.00 C ATOM 211 O CYS A 17 -2.001 7.583 11.257 1.00 0.00 O ATOM 212 CB CYS A 17 -0.448 6.050 9.262 1.00 0.00 C ATOM 213 SG CYS A 17 -0.779 6.638 7.570 1.00 0.00 S ATOM 0 H CYS A 17 -2.251 4.763 8.147 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.380 4.962 10.865 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.007 6.859 9.834 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.282 5.241 9.218 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.189 5.645 6.838 1.00 0.00 H new ATOM 218 N ARG A 18 -3.763 6.816 10.086 1.00 0.00 N ATOM 219 CA ARG A 18 -4.645 7.903 10.492 1.00 0.00 C ATOM 220 C ARG A 18 -4.208 9.221 9.859 1.00 0.00 C ATOM 221 O ARG A 18 -4.230 10.268 10.507 1.00 0.00 O ATOM 222 CB ARG A 18 -4.659 8.036 12.016 1.00 0.00 C ATOM 223 CG ARG A 18 -4.907 6.723 12.739 1.00 0.00 C ATOM 224 CD ARG A 18 -6.245 6.114 12.347 1.00 0.00 C ATOM 225 NE ARG A 18 -6.791 5.267 13.403 1.00 0.00 N ATOM 226 CZ ARG A 18 -8.040 4.813 13.409 1.00 0.00 C ATOM 227 NH1 ARG A 18 -8.866 5.125 12.421 1.00 0.00 N ATOM 228 NH2 ARG A 18 -8.463 4.046 14.406 1.00 0.00 N ATOM 0 H ARG A 18 -4.195 6.132 9.464 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.652 7.669 10.146 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.705 8.448 12.345 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.431 8.750 12.303 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.105 6.022 12.507 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.883 6.889 13.816 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.953 6.911 12.119 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.123 5.526 11.437 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.181 5.010 14.179 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.544 5.715 11.654 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.824 4.775 12.428 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.829 3.805 15.168 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.422 3.698 14.410 1.00 0.00 H new ATOM 242 N GLN A 19 -3.812 9.162 8.592 1.00 0.00 N ATOM 243 CA GLN A 19 -3.370 10.351 7.874 1.00 0.00 C ATOM 244 C GLN A 19 -4.256 10.616 6.661 1.00 0.00 C ATOM 245 O GLN A 19 -4.793 9.697 6.042 1.00 0.00 O ATOM 246 CB GLN A 19 -1.914 10.193 7.431 1.00 0.00 C ATOM 247 CG GLN A 19 -0.966 9.847 8.569 1.00 0.00 C ATOM 248 CD GLN A 19 -1.156 10.741 9.778 1.00 0.00 C ATOM 249 OE1 GLN A 19 -1.822 10.220 10.802 1.00 0.00 O flip ATOM 250 NE2 GLN A 19 -0.709 11.889 9.792 1.00 0.00 N flip ATOM 0 H GLN A 19 -3.788 8.304 8.042 1.00 0.00 H new ATOM 0 HA GLN A 19 -3.447 11.202 8.550 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.857 9.413 6.671 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -1.583 11.120 6.962 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -1.120 8.808 8.862 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.063 9.930 8.218 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.203 12.249 8.983 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.845 12.479 10.613 1.00 0.00 H new ATOM 259 N PRO A 20 -4.414 11.901 6.313 1.00 0.00 N ATOM 260 CA PRO A 20 -5.235 12.317 5.172 1.00 0.00 C ATOM 261 C PRO A 20 -4.609 11.930 3.836 1.00 0.00 C ATOM 262 O PRO A 20 -5.242 11.270 3.011 1.00 0.00 O ATOM 263 CB PRO A 20 -5.294 13.840 5.313 1.00 0.00 C ATOM 264 CG PRO A 20 -4.063 14.198 6.072 1.00 0.00 C ATOM 265 CD PRO A 20 -3.803 13.048 7.006 1.00 0.00 C ATOM 0 HA PRO A 20 -6.213 11.837 5.178 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.314 14.327 4.338 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.192 14.154 5.845 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -3.220 14.352 5.398 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -4.202 15.127 6.626 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.736 12.897 7.170 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -4.255 13.214 7.984 1.00 0.00 H new ATOM 273 N TYR A 21 -3.364 12.344 3.630 1.00 0.00 N ATOM 274 CA TYR A 21 -2.653 12.042 2.393 1.00 0.00 C ATOM 275 C TYR A 21 -1.221 12.566 2.445 1.00 0.00 C ATOM 276 O TYR A 21 -0.876 13.376 3.305 1.00 0.00 O ATOM 277 CB TYR A 21 -3.387 12.651 1.197 1.00 0.00 C ATOM 278 CG TYR A 21 -2.592 12.606 -0.089 1.00 0.00 C ATOM 279 CD1 TYR A 21 -1.744 13.649 -0.440 1.00 0.00 C ATOM 280 CD2 TYR A 21 -2.690 11.522 -0.952 1.00 0.00 C ATOM 281 CE1 TYR A 21 -1.015 13.613 -1.613 1.00 0.00 C ATOM 282 CE2 TYR A 21 -1.964 11.477 -2.127 1.00 0.00 C ATOM 283 CZ TYR A 21 -1.129 12.525 -2.453 1.00 0.00 C ATOM 284 OH TYR A 21 -0.405 12.485 -3.623 1.00 0.00 O ATOM 0 H TYR A 21 -2.826 12.890 4.303 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.620 10.959 2.278 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.328 12.121 1.051 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.636 13.688 1.424 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -1.653 14.503 0.215 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.345 10.701 -0.701 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.360 14.432 -1.871 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.050 10.626 -2.786 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.598 11.650 -4.099 1.00 0.00 H new ATOM 294 N ASN A 22 -0.393 12.098 1.518 1.00 0.00 N ATOM 295 CA ASN A 22 1.003 12.518 1.457 1.00 0.00 C ATOM 296 C ASN A 22 1.445 12.730 0.012 1.00 0.00 C ATOM 297 O ASN A 22 1.466 11.793 -0.785 1.00 0.00 O ATOM 298 CB ASN A 22 1.900 11.478 2.130 1.00 0.00 C ATOM 299 CG ASN A 22 1.877 11.585 3.642 1.00 0.00 C ATOM 300 OD1 ASN A 22 0.885 11.239 4.285 1.00 0.00 O ATOM 301 ND2 ASN A 22 2.972 12.066 4.218 1.00 0.00 N ATOM 0 H ASN A 22 -0.664 11.428 0.798 1.00 0.00 H new ATOM 0 HA ASN A 22 1.095 13.465 1.989 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.578 10.479 1.834 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.923 11.601 1.775 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.015 12.161 5.233 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.771 12.340 3.646 1.00 0.00 H new ATOM 308 N VAL A 23 1.797 13.969 -0.318 1.00 0.00 N ATOM 309 CA VAL A 23 2.240 14.304 -1.666 1.00 0.00 C ATOM 310 C VAL A 23 3.586 13.660 -1.977 1.00 0.00 C ATOM 311 O VAL A 23 3.806 13.159 -3.079 1.00 0.00 O ATOM 312 CB VAL A 23 2.356 15.828 -1.855 1.00 0.00 C ATOM 313 CG1 VAL A 23 3.342 16.417 -0.858 1.00 0.00 C ATOM 314 CG2 VAL A 23 2.769 16.157 -3.282 1.00 0.00 C ATOM 0 H VAL A 23 1.784 14.757 0.330 1.00 0.00 H new ATOM 0 HA VAL A 23 1.488 13.916 -2.353 1.00 0.00 H new ATOM 0 HB VAL A 23 1.379 16.275 -1.670 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.410 17.495 -1.007 1.00 0.00 H new ATOM 0 HG12 VAL A 23 3.000 16.212 0.156 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.323 15.967 -1.008 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.846 17.238 -3.398 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.735 15.699 -3.496 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.022 15.770 -3.975 1.00 0.00 H new ATOM 324 N ASN A 24 4.485 13.676 -0.998 1.00 0.00 N ATOM 325 CA ASN A 24 5.811 13.093 -1.168 1.00 0.00 C ATOM 326 C ASN A 24 5.714 11.606 -1.494 1.00 0.00 C ATOM 327 O ASN A 24 6.259 11.142 -2.496 1.00 0.00 O ATOM 328 CB ASN A 24 6.646 13.296 0.098 1.00 0.00 C ATOM 329 CG ASN A 24 6.481 14.685 0.683 1.00 0.00 C ATOM 330 OD1 ASN A 24 6.035 14.843 1.820 1.00 0.00 O ATOM 331 ND2 ASN A 24 6.839 15.701 -0.094 1.00 0.00 N ATOM 0 H ASN A 24 4.319 14.086 -0.079 1.00 0.00 H new ATOM 0 HA ASN A 24 6.299 13.598 -2.002 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.358 12.554 0.843 1.00 0.00 H new ATOM 0 HB3 ASN A 24 7.697 13.124 -0.132 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.749 16.659 0.245 1.00 0.00 H new ATOM 0 HD22 ASN A 24 7.204 15.523 -1.030 1.00 0.00 H new ATOM 338 N HIS A 25 5.015 10.863 -0.641 1.00 0.00 N ATOM 339 CA HIS A 25 4.845 9.428 -0.839 1.00 0.00 C ATOM 340 C HIS A 25 3.678 9.144 -1.779 1.00 0.00 C ATOM 341 O HIS A 25 2.838 10.011 -2.022 1.00 0.00 O ATOM 342 CB HIS A 25 4.617 8.731 0.503 1.00 0.00 C ATOM 343 CG HIS A 25 5.675 9.028 1.520 1.00 0.00 C ATOM 344 ND1 HIS A 25 5.389 9.424 2.810 1.00 0.00 N ATOM 345 CD2 HIS A 25 7.025 8.983 1.432 1.00 0.00 C ATOM 346 CE1 HIS A 25 6.518 9.612 3.471 1.00 0.00 C ATOM 347 NE2 HIS A 25 7.525 9.350 2.657 1.00 0.00 N ATOM 0 H HIS A 25 4.558 11.231 0.193 1.00 0.00 H new ATOM 0 HA HIS A 25 5.756 9.038 -1.292 1.00 0.00 H new ATOM 0 HB2 HIS A 25 3.648 9.034 0.900 1.00 0.00 H new ATOM 0 HB3 HIS A 25 4.573 7.654 0.341 1.00 0.00 H new ATOM 0 HD2 HIS A 25 7.601 8.709 0.561 1.00 0.00 H new ATOM 0 HE1 HIS A 25 6.603 9.926 4.501 1.00 0.00 H new ATOM 0 HE2 HIS A 25 8.514 9.411 2.899 1.00 0.00 H new ATOM 356 N PHE A 26 3.632 7.924 -2.304 1.00 0.00 N ATOM 357 CA PHE A 26 2.568 7.526 -3.219 1.00 0.00 C ATOM 358 C PHE A 26 1.419 6.866 -2.463 1.00 0.00 C ATOM 359 O PHE A 26 1.614 6.298 -1.388 1.00 0.00 O ATOM 360 CB PHE A 26 3.112 6.568 -4.281 1.00 0.00 C ATOM 361 CG PHE A 26 2.058 5.690 -4.892 1.00 0.00 C ATOM 362 CD1 PHE A 26 1.031 6.238 -5.643 1.00 0.00 C ATOM 363 CD2 PHE A 26 2.095 4.316 -4.717 1.00 0.00 C ATOM 364 CE1 PHE A 26 0.059 5.432 -6.206 1.00 0.00 C ATOM 365 CE2 PHE A 26 1.127 3.505 -5.278 1.00 0.00 C ATOM 366 CZ PHE A 26 0.108 4.064 -6.024 1.00 0.00 C ATOM 0 H PHE A 26 4.318 7.194 -2.112 1.00 0.00 H new ATOM 0 HA PHE A 26 2.189 8.423 -3.709 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.593 7.147 -5.069 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.882 5.940 -3.832 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.989 7.307 -5.790 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.890 3.874 -4.135 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.738 5.872 -6.788 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.167 2.435 -5.133 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.649 3.432 -6.464 1.00 0.00 H new ATOM 376 N MET A 27 0.221 6.945 -3.033 1.00 0.00 N ATOM 377 CA MET A 27 -0.960 6.354 -2.413 1.00 0.00 C ATOM 378 C MET A 27 -1.870 5.728 -3.465 1.00 0.00 C ATOM 379 O MET A 27 -1.998 6.245 -4.575 1.00 0.00 O ATOM 380 CB MET A 27 -1.730 7.413 -1.621 1.00 0.00 C ATOM 381 CG MET A 27 -1.185 7.638 -0.219 1.00 0.00 C ATOM 382 SD MET A 27 -2.115 8.883 0.695 1.00 0.00 S ATOM 383 CE MET A 27 -3.367 7.866 1.475 1.00 0.00 C ATOM 0 H MET A 27 0.042 7.412 -3.922 1.00 0.00 H new ATOM 0 HA MET A 27 -0.629 5.570 -1.732 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.703 8.355 -2.168 1.00 0.00 H new ATOM 0 HB3 MET A 27 -2.776 7.114 -1.552 1.00 0.00 H new ATOM 0 HG2 MET A 27 -1.207 6.697 0.331 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.141 7.945 -0.284 1.00 0.00 H new ATOM 0 HE1 MET A 27 -4.288 8.439 1.580 1.00 0.00 H new ATOM 0 HE2 MET A 27 -3.556 6.986 0.860 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.020 7.553 2.460 1.00 0.00 H new ATOM 393 N ILE A 28 -2.499 4.613 -3.108 1.00 0.00 N ATOM 394 CA ILE A 28 -3.398 3.918 -4.022 1.00 0.00 C ATOM 395 C ILE A 28 -4.853 4.095 -3.602 1.00 0.00 C ATOM 396 O ILE A 28 -5.141 4.684 -2.561 1.00 0.00 O ATOM 397 CB ILE A 28 -3.075 2.414 -4.092 1.00 0.00 C ATOM 398 CG1 ILE A 28 -1.580 2.179 -3.867 1.00 0.00 C ATOM 399 CG2 ILE A 28 -3.510 1.841 -5.433 1.00 0.00 C ATOM 400 CD1 ILE A 28 -1.232 1.836 -2.435 1.00 0.00 C ATOM 0 H ILE A 28 -2.403 4.172 -2.193 1.00 0.00 H new ATOM 0 HA ILE A 28 -3.251 4.360 -5.008 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.627 1.902 -3.303 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -1.245 1.371 -4.517 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.031 3.073 -4.162 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -3.275 0.777 -5.468 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -4.584 1.980 -5.557 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -2.983 2.355 -6.237 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -0.156 1.683 -2.349 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -1.536 2.653 -1.781 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -1.753 0.924 -2.142 1.00 0.00 H new ATOM 412 N GLU A 29 -5.766 3.581 -4.420 1.00 0.00 N ATOM 413 CA GLU A 29 -7.192 3.682 -4.133 1.00 0.00 C ATOM 414 C GLU A 29 -7.857 2.310 -4.191 1.00 0.00 C ATOM 415 O GLU A 29 -7.820 1.632 -5.219 1.00 0.00 O ATOM 416 CB GLU A 29 -7.868 4.631 -5.124 1.00 0.00 C ATOM 417 CG GLU A 29 -9.356 4.814 -4.873 1.00 0.00 C ATOM 418 CD GLU A 29 -10.114 5.214 -6.124 1.00 0.00 C ATOM 419 OE1 GLU A 29 -9.705 4.789 -7.226 1.00 0.00 O ATOM 420 OE2 GLU A 29 -11.114 5.951 -6.003 1.00 0.00 O ATOM 0 H GLU A 29 -5.544 3.091 -5.286 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.306 4.080 -3.125 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.378 5.603 -5.075 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.723 4.251 -6.135 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.772 3.885 -4.482 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.500 5.575 -4.106 1.00 0.00 H new ATOM 427 N CYS A 30 -8.465 1.906 -3.081 1.00 0.00 N ATOM 428 CA CYS A 30 -9.138 0.615 -3.003 1.00 0.00 C ATOM 429 C CYS A 30 -10.419 0.619 -3.832 1.00 0.00 C ATOM 430 O CYS A 30 -11.263 1.502 -3.686 1.00 0.00 O ATOM 431 CB CYS A 30 -9.460 0.271 -1.547 1.00 0.00 C ATOM 432 SG CYS A 30 -10.428 -1.258 -1.341 1.00 0.00 S ATOM 0 H CYS A 30 -8.506 2.455 -2.222 1.00 0.00 H new ATOM 0 HA CYS A 30 -8.466 -0.142 -3.408 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -8.526 0.175 -0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -10.011 1.100 -1.102 1.00 0.00 H new ATOM 0 HG CYS A 30 -10.633 -1.802 -2.504 1.00 0.00 H new ATOM 437 N GLY A 31 -10.557 -0.377 -4.703 1.00 0.00 N ATOM 438 CA GLY A 31 -11.737 -0.470 -5.542 1.00 0.00 C ATOM 439 C GLY A 31 -12.862 -1.240 -4.878 1.00 0.00 C ATOM 440 O GLY A 31 -13.690 -1.850 -5.555 1.00 0.00 O ATOM 0 H GLY A 31 -9.873 -1.120 -4.842 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.084 0.534 -5.788 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -11.474 -0.956 -6.482 1.00 0.00 H new ATOM 444 N LEU A 32 -12.890 -1.215 -3.550 1.00 0.00 N ATOM 445 CA LEU A 32 -13.921 -1.918 -2.794 1.00 0.00 C ATOM 446 C LEU A 32 -14.572 -0.993 -1.771 1.00 0.00 C ATOM 447 O LEU A 32 -15.797 -0.944 -1.653 1.00 0.00 O ATOM 448 CB LEU A 32 -13.321 -3.136 -2.089 1.00 0.00 C ATOM 449 CG LEU A 32 -12.694 -4.195 -2.995 1.00 0.00 C ATOM 450 CD1 LEU A 32 -12.121 -5.335 -2.168 1.00 0.00 C ATOM 451 CD2 LEU A 32 -13.719 -4.720 -3.991 1.00 0.00 C ATOM 0 H LEU A 32 -12.211 -0.716 -2.975 1.00 0.00 H new ATOM 0 HA LEU A 32 -14.687 -2.251 -3.494 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.560 -2.788 -1.390 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -14.104 -3.610 -1.497 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.879 -3.732 -3.552 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -11.679 -6.079 -2.831 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.356 -4.948 -1.496 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -12.917 -5.797 -1.584 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -13.255 -5.473 -4.628 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.555 -5.166 -3.452 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -14.082 -3.897 -4.607 1.00 0.00 H new ATOM 463 N CYS A 33 -13.745 -0.259 -1.033 1.00 0.00 N ATOM 464 CA CYS A 33 -14.239 0.666 -0.021 1.00 0.00 C ATOM 465 C CYS A 33 -13.957 2.111 -0.422 1.00 0.00 C ATOM 466 O CYS A 33 -14.407 3.047 0.239 1.00 0.00 O ATOM 467 CB CYS A 33 -13.593 0.366 1.333 1.00 0.00 C ATOM 468 SG CYS A 33 -11.775 0.480 1.331 1.00 0.00 S ATOM 0 H CYS A 33 -12.729 -0.288 -1.118 1.00 0.00 H new ATOM 0 HA CYS A 33 -15.318 0.534 0.061 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -13.989 1.060 2.074 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -13.883 -0.636 1.648 1.00 0.00 H new ATOM 0 HG CYS A 33 -11.291 -0.316 0.425 1.00 0.00 H new ATOM 473 N GLN A 34 -13.211 2.284 -1.508 1.00 0.00 N ATOM 474 CA GLN A 34 -12.870 3.615 -1.996 1.00 0.00 C ATOM 475 C GLN A 34 -12.040 4.376 -0.967 1.00 0.00 C ATOM 476 O GLN A 34 -12.313 5.540 -0.674 1.00 0.00 O ATOM 477 CB GLN A 34 -14.139 4.401 -2.327 1.00 0.00 C ATOM 478 CG GLN A 34 -14.827 3.937 -3.601 1.00 0.00 C ATOM 479 CD GLN A 34 -16.321 4.197 -3.585 1.00 0.00 C ATOM 480 OE1 GLN A 34 -16.874 4.645 -2.581 1.00 0.00 O ATOM 481 NE2 GLN A 34 -16.982 3.917 -4.702 1.00 0.00 N ATOM 0 H GLN A 34 -12.831 1.520 -2.067 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.276 3.501 -2.903 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -14.837 4.315 -1.495 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -13.887 5.457 -2.424 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -14.382 4.447 -4.456 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -14.649 2.870 -3.738 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -16.483 3.547 -5.511 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -17.989 4.072 -4.751 1.00 0.00 H new ATOM 490 N ASP A 35 -11.027 3.711 -0.422 1.00 0.00 N ATOM 491 CA ASP A 35 -10.157 4.325 0.574 1.00 0.00 C ATOM 492 C ASP A 35 -8.727 4.431 0.055 1.00 0.00 C ATOM 493 O ASP A 35 -8.241 3.540 -0.642 1.00 0.00 O ATOM 494 CB ASP A 35 -10.183 3.517 1.872 1.00 0.00 C ATOM 495 CG ASP A 35 -11.433 3.775 2.690 1.00 0.00 C ATOM 496 OD1 ASP A 35 -11.990 4.888 2.588 1.00 0.00 O ATOM 497 OD2 ASP A 35 -11.855 2.863 3.432 1.00 0.00 O ATOM 0 H ASP A 35 -10.788 2.747 -0.653 1.00 0.00 H new ATOM 0 HA ASP A 35 -10.527 5.331 0.774 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.119 2.455 1.636 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -9.305 3.764 2.468 1.00 0.00 H new ATOM 502 N TRP A 36 -8.059 5.527 0.397 1.00 0.00 N ATOM 503 CA TRP A 36 -6.684 5.750 -0.036 1.00 0.00 C ATOM 504 C TRP A 36 -5.696 5.291 1.031 1.00 0.00 C ATOM 505 O TRP A 36 -5.949 5.433 2.227 1.00 0.00 O ATOM 506 CB TRP A 36 -6.461 7.229 -0.352 1.00 0.00 C ATOM 507 CG TRP A 36 -7.141 7.677 -1.610 1.00 0.00 C ATOM 508 CD1 TRP A 36 -8.450 8.041 -1.749 1.00 0.00 C ATOM 509 CD2 TRP A 36 -6.547 7.805 -2.907 1.00 0.00 C ATOM 510 NE1 TRP A 36 -8.706 8.388 -3.054 1.00 0.00 N ATOM 511 CE2 TRP A 36 -7.555 8.253 -3.784 1.00 0.00 C ATOM 512 CE3 TRP A 36 -5.263 7.588 -3.412 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -7.315 8.485 -5.136 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -5.027 7.819 -4.754 1.00 0.00 C ATOM 515 CH2 TRP A 36 -6.048 8.264 -5.603 1.00 0.00 C ATOM 0 H TRP A 36 -8.447 6.275 0.972 1.00 0.00 H new ATOM 0 HA TRP A 36 -6.514 5.163 -0.939 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -6.823 7.830 0.482 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.391 7.417 -0.439 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -9.177 8.054 -0.951 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -9.607 8.696 -3.420 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -4.469 7.246 -2.765 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -8.101 8.827 -5.793 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -4.038 7.653 -5.155 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -5.831 8.436 -6.647 1.00 0.00 H new ATOM 526 N PHE A 37 -4.570 4.740 0.590 1.00 0.00 N ATOM 527 CA PHE A 37 -3.544 4.259 1.508 1.00 0.00 C ATOM 528 C PHE A 37 -2.149 4.490 0.934 1.00 0.00 C ATOM 529 O PHE A 37 -1.990 4.739 -0.261 1.00 0.00 O ATOM 530 CB PHE A 37 -3.747 2.771 1.800 1.00 0.00 C ATOM 531 CG PHE A 37 -5.122 2.443 2.308 1.00 0.00 C ATOM 532 CD1 PHE A 37 -6.190 2.331 1.433 1.00 0.00 C ATOM 533 CD2 PHE A 37 -5.346 2.246 3.662 1.00 0.00 C ATOM 534 CE1 PHE A 37 -7.456 2.028 1.897 1.00 0.00 C ATOM 535 CE2 PHE A 37 -6.610 1.943 4.132 1.00 0.00 C ATOM 536 CZ PHE A 37 -7.667 1.835 3.249 1.00 0.00 C ATOM 0 H PHE A 37 -4.345 4.615 -0.397 1.00 0.00 H new ATOM 0 HA PHE A 37 -3.633 4.820 2.438 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.559 2.201 0.890 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.010 2.449 2.536 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.031 2.482 0.375 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.524 2.330 4.357 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -8.280 1.942 1.204 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -6.771 1.791 5.189 1.00 0.00 H new ATOM 0 HZ PHE A 37 -8.656 1.600 3.614 1.00 0.00 H new ATOM 546 N HIS A 38 -1.140 4.406 1.796 1.00 0.00 N ATOM 547 CA HIS A 38 0.243 4.606 1.375 1.00 0.00 C ATOM 548 C HIS A 38 0.864 3.292 0.910 1.00 0.00 C ATOM 549 O HIS A 38 0.802 2.283 1.610 1.00 0.00 O ATOM 550 CB HIS A 38 1.066 5.196 2.520 1.00 0.00 C ATOM 551 CG HIS A 38 0.665 6.591 2.889 1.00 0.00 C ATOM 552 ND1 HIS A 38 0.095 6.915 4.102 1.00 0.00 N ATOM 553 CD2 HIS A 38 0.757 7.751 2.197 1.00 0.00 C ATOM 554 CE1 HIS A 38 -0.149 8.213 4.139 1.00 0.00 C ATOM 555 NE2 HIS A 38 0.244 8.744 2.995 1.00 0.00 N ATOM 0 H HIS A 38 -1.254 4.201 2.789 1.00 0.00 H new ATOM 0 HA HIS A 38 0.246 5.305 0.538 1.00 0.00 H new ATOM 0 HB2 HIS A 38 0.967 4.555 3.396 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.119 5.192 2.239 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.159 7.873 1.202 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -0.594 8.749 4.964 1.00 0.00 H new ATOM 0 HE2 HIS A 38 0.177 9.731 2.745 1.00 0.00 H new ATOM 563 N GLY A 39 1.464 3.314 -0.276 1.00 0.00 N ATOM 564 CA GLY A 39 2.087 2.119 -0.814 1.00 0.00 C ATOM 565 C GLY A 39 3.037 1.467 0.171 1.00 0.00 C ATOM 566 O GLY A 39 3.290 0.264 0.096 1.00 0.00 O ATOM 0 H GLY A 39 1.530 4.138 -0.874 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.313 1.405 -1.095 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.631 2.374 -1.724 1.00 0.00 H new ATOM 570 N SER A 40 3.565 2.261 1.096 1.00 0.00 N ATOM 571 CA SER A 40 4.497 1.755 2.097 1.00 0.00 C ATOM 572 C SER A 40 3.748 1.150 3.280 1.00 0.00 C ATOM 573 O SER A 40 4.208 0.187 3.894 1.00 0.00 O ATOM 574 CB SER A 40 5.417 2.878 2.582 1.00 0.00 C ATOM 575 OG SER A 40 6.050 3.525 1.492 1.00 0.00 O ATOM 0 H SER A 40 3.363 3.258 1.173 1.00 0.00 H new ATOM 0 HA SER A 40 5.101 0.975 1.634 1.00 0.00 H new ATOM 0 HB2 SER A 40 4.839 3.604 3.154 1.00 0.00 H new ATOM 0 HB3 SER A 40 6.171 2.470 3.254 1.00 0.00 H new ATOM 0 HG SER A 40 6.631 4.239 1.828 1.00 0.00 H new ATOM 581 N CYS A 41 2.590 1.721 3.594 1.00 0.00 N ATOM 582 CA CYS A 41 1.775 1.240 4.703 1.00 0.00 C ATOM 583 C CYS A 41 1.029 -0.035 4.317 1.00 0.00 C ATOM 584 O CYS A 41 0.746 -0.881 5.165 1.00 0.00 O ATOM 585 CB CYS A 41 0.777 2.317 5.134 1.00 0.00 C ATOM 586 SG CYS A 41 1.529 3.707 6.041 1.00 0.00 S ATOM 0 H CYS A 41 2.195 2.518 3.095 1.00 0.00 H new ATOM 0 HA CYS A 41 2.438 1.013 5.538 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.273 2.705 4.249 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.013 1.859 5.761 1.00 0.00 H new ATOM 0 HG CYS A 41 0.615 4.589 6.318 1.00 0.00 H new ATOM 591 N VAL A 42 0.715 -0.164 3.032 1.00 0.00 N ATOM 592 CA VAL A 42 0.004 -1.335 2.533 1.00 0.00 C ATOM 593 C VAL A 42 0.968 -2.340 1.912 1.00 0.00 C ATOM 594 O VAL A 42 0.774 -3.550 2.019 1.00 0.00 O ATOM 595 CB VAL A 42 -1.057 -0.944 1.488 1.00 0.00 C ATOM 596 CG1 VAL A 42 -2.058 0.034 2.083 1.00 0.00 C ATOM 597 CG2 VAL A 42 -0.395 -0.355 0.251 1.00 0.00 C ATOM 0 H VAL A 42 0.942 0.528 2.318 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.492 -1.793 3.389 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.597 -1.843 1.190 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.800 0.299 1.330 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.556 -0.428 2.936 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.537 0.934 2.411 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.160 -0.084 -0.477 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.171 0.534 0.530 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.278 -1.092 -0.187 1.00 0.00 H new ATOM 607 N GLY A 43 2.009 -1.829 1.262 1.00 0.00 N ATOM 608 CA GLY A 43 2.989 -2.695 0.633 1.00 0.00 C ATOM 609 C GLY A 43 2.862 -2.714 -0.877 1.00 0.00 C ATOM 610 O GLY A 43 3.128 -3.732 -1.516 1.00 0.00 O ATOM 0 H GLY A 43 2.191 -0.831 1.160 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.991 -2.363 0.906 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.873 -3.709 1.017 1.00 0.00 H new ATOM 614 N ILE A 44 2.452 -1.587 -1.449 1.00 0.00 N ATOM 615 CA ILE A 44 2.289 -1.478 -2.893 1.00 0.00 C ATOM 616 C ILE A 44 3.216 -0.415 -3.473 1.00 0.00 C ATOM 617 O ILE A 44 3.240 0.722 -3.005 1.00 0.00 O ATOM 618 CB ILE A 44 0.836 -1.138 -3.272 1.00 0.00 C ATOM 619 CG1 ILE A 44 -0.095 -2.296 -2.906 1.00 0.00 C ATOM 620 CG2 ILE A 44 0.736 -0.820 -4.757 1.00 0.00 C ATOM 621 CD1 ILE A 44 -1.563 -1.939 -2.982 1.00 0.00 C ATOM 0 H ILE A 44 2.227 -0.736 -0.934 1.00 0.00 H new ATOM 0 HA ILE A 44 2.547 -2.450 -3.313 1.00 0.00 H new ATOM 0 HB ILE A 44 0.527 -0.257 -2.710 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.102 -3.135 -3.574 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.137 -2.632 -1.895 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.297 -0.582 -5.009 1.00 0.00 H new ATOM 0 HG22 ILE A 44 1.373 0.034 -4.990 1.00 0.00 H new ATOM 0 HG23 ILE A 44 1.061 -1.684 -5.337 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -2.163 -2.807 -2.710 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.775 -1.121 -2.293 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -1.810 -1.631 -3.998 1.00 0.00 H new ATOM 633 N GLU A 45 3.977 -0.795 -4.495 1.00 0.00 N ATOM 634 CA GLU A 45 4.906 0.127 -5.139 1.00 0.00 C ATOM 635 C GLU A 45 4.236 0.845 -6.307 1.00 0.00 C ATOM 636 O GLU A 45 3.515 0.233 -7.094 1.00 0.00 O ATOM 637 CB GLU A 45 6.145 -0.623 -5.630 1.00 0.00 C ATOM 638 CG GLU A 45 7.180 -0.866 -4.544 1.00 0.00 C ATOM 639 CD GLU A 45 8.429 -1.548 -5.070 1.00 0.00 C ATOM 640 OE1 GLU A 45 8.305 -2.380 -5.993 1.00 0.00 O ATOM 641 OE2 GLU A 45 9.528 -1.250 -4.558 1.00 0.00 O ATOM 0 H GLU A 45 3.969 -1.734 -4.894 1.00 0.00 H new ATOM 0 HA GLU A 45 5.209 0.871 -4.403 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.837 -1.582 -6.048 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.606 -0.056 -6.439 1.00 0.00 H new ATOM 0 HG2 GLU A 45 7.454 0.086 -4.089 1.00 0.00 H new ATOM 0 HG3 GLU A 45 6.739 -1.479 -3.758 1.00 0.00 H new ATOM 648 N GLU A 46 4.481 2.148 -6.411 1.00 0.00 N ATOM 649 CA GLU A 46 3.900 2.950 -7.482 1.00 0.00 C ATOM 650 C GLU A 46 4.104 2.278 -8.836 1.00 0.00 C ATOM 651 O GLU A 46 3.222 2.307 -9.693 1.00 0.00 O ATOM 652 CB GLU A 46 4.521 4.349 -7.495 1.00 0.00 C ATOM 653 CG GLU A 46 3.807 5.323 -8.416 1.00 0.00 C ATOM 654 CD GLU A 46 4.059 6.771 -8.043 1.00 0.00 C ATOM 655 OE1 GLU A 46 5.233 7.196 -8.076 1.00 0.00 O ATOM 656 OE2 GLU A 46 3.082 7.478 -7.719 1.00 0.00 O ATOM 0 H GLU A 46 5.077 2.670 -5.768 1.00 0.00 H new ATOM 0 HA GLU A 46 2.829 3.037 -7.297 1.00 0.00 H new ATOM 0 HB2 GLU A 46 4.515 4.750 -6.481 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.564 4.271 -7.801 1.00 0.00 H new ATOM 0 HG2 GLU A 46 4.135 5.154 -9.442 1.00 0.00 H new ATOM 0 HG3 GLU A 46 2.735 5.126 -8.387 1.00 0.00 H new ATOM 663 N GLU A 47 5.275 1.675 -9.021 1.00 0.00 N ATOM 664 CA GLU A 47 5.595 0.997 -10.272 1.00 0.00 C ATOM 665 C GLU A 47 4.604 -0.129 -10.550 1.00 0.00 C ATOM 666 O GLU A 47 4.338 -0.466 -11.703 1.00 0.00 O ATOM 667 CB GLU A 47 7.019 0.439 -10.225 1.00 0.00 C ATOM 668 CG GLU A 47 7.176 -0.749 -9.291 1.00 0.00 C ATOM 669 CD GLU A 47 8.345 -1.638 -9.669 1.00 0.00 C ATOM 670 OE1 GLU A 47 8.325 -2.205 -10.781 1.00 0.00 O ATOM 671 OE2 GLU A 47 9.281 -1.766 -8.851 1.00 0.00 O ATOM 0 H GLU A 47 6.017 1.642 -8.321 1.00 0.00 H new ATOM 0 HA GLU A 47 5.525 1.726 -11.079 1.00 0.00 H new ATOM 0 HB2 GLU A 47 7.317 0.142 -11.230 1.00 0.00 H new ATOM 0 HB3 GLU A 47 7.700 1.230 -9.911 1.00 0.00 H new ATOM 0 HG2 GLU A 47 7.313 -0.389 -8.271 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.259 -1.338 -9.301 1.00 0.00 H new ATOM 678 N ASN A 48 4.061 -0.708 -9.484 1.00 0.00 N ATOM 679 CA ASN A 48 3.099 -1.797 -9.612 1.00 0.00 C ATOM 680 C ASN A 48 1.684 -1.256 -9.785 1.00 0.00 C ATOM 681 O ASN A 48 0.859 -1.856 -10.475 1.00 0.00 O ATOM 682 CB ASN A 48 3.162 -2.708 -8.384 1.00 0.00 C ATOM 683 CG ASN A 48 4.182 -3.819 -8.540 1.00 0.00 C ATOM 684 OD1 ASN A 48 5.202 -3.810 -7.690 1.00 0.00 O flip ATOM 685 ND2 ASN A 48 4.053 -4.676 -9.415 1.00 0.00 N flip ATOM 0 H ASN A 48 4.271 -0.441 -8.522 1.00 0.00 H new ATOM 0 HA ASN A 48 3.359 -2.375 -10.499 1.00 0.00 H new ATOM 0 HB2 ASN A 48 3.409 -2.112 -7.505 1.00 0.00 H new ATOM 0 HB3 ASN A 48 2.179 -3.144 -8.207 1.00 0.00 H new ATOM 0 HD21 ASN A 48 3.253 -4.644 -10.047 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.746 -5.418 -9.508 1.00 0.00 H new ATOM 692 N ALA A 49 1.410 -0.118 -9.156 1.00 0.00 N ATOM 693 CA ALA A 49 0.095 0.506 -9.242 1.00 0.00 C ATOM 694 C ALA A 49 -0.377 0.592 -10.690 1.00 0.00 C ATOM 695 O ALA A 49 -1.476 0.148 -11.023 1.00 0.00 O ATOM 696 CB ALA A 49 0.125 1.890 -8.611 1.00 0.00 C ATOM 0 H ALA A 49 2.081 0.391 -8.581 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.612 -0.116 -8.693 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.863 2.344 -8.682 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.411 1.806 -7.562 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.849 2.513 -9.135 1.00 0.00 H new ATOM 702 N VAL A 50 0.460 1.168 -11.547 1.00 0.00 N ATOM 703 CA VAL A 50 0.129 1.312 -12.959 1.00 0.00 C ATOM 704 C VAL A 50 -0.324 -0.015 -13.556 1.00 0.00 C ATOM 705 O VAL A 50 -0.926 -0.052 -14.630 1.00 0.00 O ATOM 706 CB VAL A 50 1.329 1.843 -13.766 1.00 0.00 C ATOM 707 CG1 VAL A 50 2.541 0.945 -13.572 1.00 0.00 C ATOM 708 CG2 VAL A 50 0.970 1.957 -15.240 1.00 0.00 C ATOM 0 H VAL A 50 1.373 1.543 -11.288 1.00 0.00 H new ATOM 0 HA VAL A 50 -0.687 2.032 -13.020 1.00 0.00 H new ATOM 0 HB VAL A 50 1.581 2.838 -13.399 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.379 1.335 -14.149 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.809 0.919 -12.516 1.00 0.00 H new ATOM 0 HG13 VAL A 50 2.305 -0.063 -13.912 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.829 2.334 -15.796 1.00 0.00 H new ATOM 0 HG22 VAL A 50 0.692 0.975 -15.624 1.00 0.00 H new ATOM 0 HG23 VAL A 50 0.132 2.644 -15.358 1.00 0.00 H new ATOM 718 N ASP A 51 -0.031 -1.104 -12.854 1.00 0.00 N ATOM 719 CA ASP A 51 -0.410 -2.435 -13.313 1.00 0.00 C ATOM 720 C ASP A 51 -1.591 -2.972 -12.510 1.00 0.00 C ATOM 721 O ASP A 51 -2.290 -3.884 -12.951 1.00 0.00 O ATOM 722 CB ASP A 51 0.777 -3.394 -13.201 1.00 0.00 C ATOM 723 CG ASP A 51 1.769 -3.222 -14.334 1.00 0.00 C ATOM 724 OD1 ASP A 51 1.333 -3.183 -15.503 1.00 0.00 O ATOM 725 OD2 ASP A 51 2.982 -3.128 -14.052 1.00 0.00 O ATOM 0 H ASP A 51 0.468 -1.091 -11.965 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.709 -2.360 -14.358 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.284 -3.230 -12.250 1.00 0.00 H new ATOM 0 HB3 ASP A 51 0.411 -4.421 -13.195 1.00 0.00 H new ATOM 730 N ILE A 52 -1.805 -2.401 -11.330 1.00 0.00 N ATOM 731 CA ILE A 52 -2.901 -2.822 -10.466 1.00 0.00 C ATOM 732 C ILE A 52 -4.223 -2.208 -10.916 1.00 0.00 C ATOM 733 O ILE A 52 -4.548 -1.077 -10.555 1.00 0.00 O ATOM 734 CB ILE A 52 -2.641 -2.435 -8.998 1.00 0.00 C ATOM 735 CG1 ILE A 52 -1.359 -3.099 -8.493 1.00 0.00 C ATOM 736 CG2 ILE A 52 -3.826 -2.829 -8.129 1.00 0.00 C ATOM 737 CD1 ILE A 52 -0.877 -2.552 -7.167 1.00 0.00 C ATOM 0 H ILE A 52 -1.234 -1.646 -10.950 1.00 0.00 H new ATOM 0 HA ILE A 52 -2.963 -3.908 -10.541 1.00 0.00 H new ATOM 0 HB ILE A 52 -2.516 -1.354 -8.939 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -1.529 -4.171 -8.394 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.574 -2.968 -9.238 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -3.627 -2.549 -7.094 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -4.721 -2.314 -8.479 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -3.980 -3.906 -8.190 1.00 0.00 H new ATOM 0 HD11 ILE A 52 0.036 -3.069 -6.870 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.674 -1.486 -7.265 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -1.645 -2.707 -6.409 1.00 0.00 H new ATOM 749 N ASP A 53 -4.981 -2.961 -11.704 1.00 0.00 N ATOM 750 CA ASP A 53 -6.270 -2.493 -12.201 1.00 0.00 C ATOM 751 C ASP A 53 -7.187 -2.100 -11.047 1.00 0.00 C ATOM 752 O ASP A 53 -7.835 -1.054 -11.085 1.00 0.00 O ATOM 753 CB ASP A 53 -6.936 -3.574 -13.053 1.00 0.00 C ATOM 754 CG ASP A 53 -7.845 -2.994 -14.118 1.00 0.00 C ATOM 755 OD1 ASP A 53 -7.764 -1.773 -14.366 1.00 0.00 O ATOM 756 OD2 ASP A 53 -8.637 -3.761 -14.704 1.00 0.00 O ATOM 0 H ASP A 53 -4.726 -3.899 -12.013 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.095 -1.612 -12.819 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -6.167 -4.183 -13.528 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.513 -4.236 -12.408 1.00 0.00 H new ATOM 761 N ILE A 54 -7.236 -2.945 -10.023 1.00 0.00 N ATOM 762 CA ILE A 54 -8.074 -2.686 -8.859 1.00 0.00 C ATOM 763 C ILE A 54 -7.349 -3.051 -7.568 1.00 0.00 C ATOM 764 O ILE A 54 -7.229 -4.227 -7.222 1.00 0.00 O ATOM 765 CB ILE A 54 -9.397 -3.471 -8.931 1.00 0.00 C ATOM 766 CG1 ILE A 54 -10.094 -3.216 -10.269 1.00 0.00 C ATOM 767 CG2 ILE A 54 -10.305 -3.086 -7.773 1.00 0.00 C ATOM 768 CD1 ILE A 54 -11.446 -3.884 -10.383 1.00 0.00 C ATOM 0 H ILE A 54 -6.705 -3.815 -9.976 1.00 0.00 H new ATOM 0 HA ILE A 54 -8.294 -1.619 -8.860 1.00 0.00 H new ATOM 0 HB ILE A 54 -9.175 -4.536 -8.855 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -10.216 -2.142 -10.407 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -9.453 -3.570 -11.077 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -11.236 -3.649 -7.838 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -9.808 -3.314 -6.830 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -10.522 -2.019 -7.820 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -11.882 -3.660 -11.357 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -11.329 -4.963 -10.277 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -12.103 -3.511 -9.597 1.00 0.00 H new ATOM 780 N TYR A 55 -6.869 -2.036 -6.858 1.00 0.00 N ATOM 781 CA TYR A 55 -6.155 -2.250 -5.605 1.00 0.00 C ATOM 782 C TYR A 55 -7.119 -2.644 -4.489 1.00 0.00 C ATOM 783 O TYR A 55 -8.203 -2.075 -4.360 1.00 0.00 O ATOM 784 CB TYR A 55 -5.388 -0.987 -5.208 1.00 0.00 C ATOM 785 CG TYR A 55 -5.137 -0.872 -3.722 1.00 0.00 C ATOM 786 CD1 TYR A 55 -4.545 -1.911 -3.015 1.00 0.00 C ATOM 787 CD2 TYR A 55 -5.493 0.276 -3.024 1.00 0.00 C ATOM 788 CE1 TYR A 55 -4.315 -1.811 -1.656 1.00 0.00 C ATOM 789 CE2 TYR A 55 -5.265 0.386 -1.666 1.00 0.00 C ATOM 790 CZ TYR A 55 -4.676 -0.660 -0.987 1.00 0.00 C ATOM 791 OH TYR A 55 -4.448 -0.556 0.366 1.00 0.00 O ATOM 0 H TYR A 55 -6.961 -1.057 -7.129 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.447 -3.065 -5.755 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -4.432 -0.973 -5.731 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -5.947 -0.113 -5.542 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -4.260 -2.813 -3.537 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.956 1.096 -3.553 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.855 -2.629 -1.121 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -5.546 1.286 -1.139 1.00 0.00 H new ATOM 0 HH TYR A 55 -4.886 0.250 0.711 1.00 0.00 H new ATOM 801 N HIS A 56 -6.714 -3.622 -3.685 1.00 0.00 N ATOM 802 CA HIS A 56 -7.540 -4.093 -2.579 1.00 0.00 C ATOM 803 C HIS A 56 -6.839 -3.867 -1.242 1.00 0.00 C ATOM 804 O HIS A 56 -5.807 -4.476 -0.961 1.00 0.00 O ATOM 805 CB HIS A 56 -7.866 -5.577 -2.753 1.00 0.00 C ATOM 806 CG HIS A 56 -8.883 -5.845 -3.819 1.00 0.00 C ATOM 807 ND1 HIS A 56 -9.431 -7.092 -4.039 1.00 0.00 N ATOM 808 CD2 HIS A 56 -9.454 -5.019 -4.726 1.00 0.00 C ATOM 809 CE1 HIS A 56 -10.293 -7.021 -5.038 1.00 0.00 C ATOM 810 NE2 HIS A 56 -10.326 -5.774 -5.472 1.00 0.00 N ATOM 0 H HIS A 56 -5.820 -4.103 -3.779 1.00 0.00 H new ATOM 0 HA HIS A 56 -8.469 -3.522 -2.583 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.950 -6.116 -2.993 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -8.231 -5.974 -1.806 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -9.206 -7.936 -3.513 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -9.260 -3.963 -4.842 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -10.872 -7.843 -5.433 1.00 0.00 H new ATOM 819 N CYS A 57 -7.406 -2.988 -0.423 1.00 0.00 N ATOM 820 CA CYS A 57 -6.835 -2.680 0.882 1.00 0.00 C ATOM 821 C CYS A 57 -6.691 -3.944 1.724 1.00 0.00 C ATOM 822 O CYS A 57 -7.371 -4.947 1.506 1.00 0.00 O ATOM 823 CB CYS A 57 -7.709 -1.662 1.617 1.00 0.00 C ATOM 824 SG CYS A 57 -9.239 -2.362 2.316 1.00 0.00 S ATOM 0 H CYS A 57 -8.261 -2.476 -0.640 1.00 0.00 H new ATOM 0 HA CYS A 57 -5.844 -2.253 0.726 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -7.127 -1.213 2.422 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -7.971 -0.859 0.928 1.00 0.00 H new ATOM 0 HG CYS A 57 -10.035 -2.716 1.351 1.00 0.00 H new ATOM 829 N PRO A 58 -5.784 -3.897 2.712 1.00 0.00 N ATOM 830 CA PRO A 58 -5.529 -5.030 3.607 1.00 0.00 C ATOM 831 C PRO A 58 -6.693 -5.291 4.557 1.00 0.00 C ATOM 832 O PRO A 58 -6.569 -6.062 5.509 1.00 0.00 O ATOM 833 CB PRO A 58 -4.289 -4.591 4.390 1.00 0.00 C ATOM 834 CG PRO A 58 -4.325 -3.102 4.353 1.00 0.00 C ATOM 835 CD PRO A 58 -4.937 -2.735 3.030 1.00 0.00 C ATOM 0 HA PRO A 58 -5.396 -5.962 3.057 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -4.316 -4.962 5.414 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -3.377 -4.976 3.935 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -4.915 -2.705 5.179 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -3.322 -2.685 4.448 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -5.522 -1.818 3.098 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -4.176 -2.571 2.267 1.00 0.00 H new ATOM 843 N ASP A 59 -7.823 -4.646 4.291 1.00 0.00 N ATOM 844 CA ASP A 59 -9.011 -4.810 5.121 1.00 0.00 C ATOM 845 C ASP A 59 -10.107 -5.550 4.361 1.00 0.00 C ATOM 846 O ASP A 59 -10.907 -6.276 4.954 1.00 0.00 O ATOM 847 CB ASP A 59 -9.526 -3.447 5.587 1.00 0.00 C ATOM 848 CG ASP A 59 -11.038 -3.405 5.691 1.00 0.00 C ATOM 849 OD1 ASP A 59 -11.622 -4.368 6.229 1.00 0.00 O ATOM 850 OD2 ASP A 59 -11.637 -2.409 5.234 1.00 0.00 O ATOM 0 H ASP A 59 -7.942 -4.004 3.507 1.00 0.00 H new ATOM 0 HA ASP A 59 -8.736 -5.403 5.993 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -9.091 -3.210 6.558 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -9.191 -2.678 4.891 1.00 0.00 H new ATOM 855 N CYS A 60 -10.140 -5.360 3.047 1.00 0.00 N ATOM 856 CA CYS A 60 -11.139 -6.008 2.205 1.00 0.00 C ATOM 857 C CYS A 60 -10.618 -7.338 1.668 1.00 0.00 C ATOM 858 O CYS A 60 -11.385 -8.278 1.462 1.00 0.00 O ATOM 859 CB CYS A 60 -11.526 -5.093 1.041 1.00 0.00 C ATOM 860 SG CYS A 60 -12.145 -3.458 1.556 1.00 0.00 S ATOM 0 H CYS A 60 -9.486 -4.762 2.541 1.00 0.00 H new ATOM 0 HA CYS A 60 -12.021 -6.203 2.815 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -10.658 -4.955 0.397 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -12.291 -5.588 0.443 1.00 0.00 H new ATOM 0 HG CYS A 60 -11.259 -2.875 2.307 1.00 0.00 H new ATOM 865 N GLU A 61 -9.309 -7.408 1.444 1.00 0.00 N ATOM 866 CA GLU A 61 -8.687 -8.623 0.931 1.00 0.00 C ATOM 867 C GLU A 61 -9.036 -9.824 1.805 1.00 0.00 C ATOM 868 O GLU A 61 -9.023 -10.965 1.344 1.00 0.00 O ATOM 869 CB GLU A 61 -7.168 -8.454 0.861 1.00 0.00 C ATOM 870 CG GLU A 61 -6.416 -9.764 0.700 1.00 0.00 C ATOM 871 CD GLU A 61 -4.956 -9.651 1.092 1.00 0.00 C ATOM 872 OE1 GLU A 61 -4.681 -9.282 2.253 1.00 0.00 O ATOM 873 OE2 GLU A 61 -4.088 -9.932 0.239 1.00 0.00 O ATOM 0 H GLU A 61 -8.660 -6.639 1.610 1.00 0.00 H new ATOM 0 HA GLU A 61 -9.072 -8.802 -0.073 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -6.922 -7.799 0.025 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -6.824 -7.957 1.768 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -6.894 -10.530 1.311 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -6.485 -10.093 -0.337 1.00 0.00 H new ATOM 880 N ALA A 62 -9.348 -9.558 3.069 1.00 0.00 N ATOM 881 CA ALA A 62 -9.703 -10.615 4.008 1.00 0.00 C ATOM 882 C ALA A 62 -11.096 -11.163 3.717 1.00 0.00 C ATOM 883 O ALA A 62 -11.573 -12.068 4.402 1.00 0.00 O ATOM 884 CB ALA A 62 -9.623 -10.101 5.437 1.00 0.00 C ATOM 0 H ALA A 62 -9.362 -8.619 3.467 1.00 0.00 H new ATOM 0 HA ALA A 62 -8.989 -11.429 3.887 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -9.891 -10.901 6.127 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.607 -9.766 5.647 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -10.314 -9.267 5.563 1.00 0.00 H new ATOM 890 N VAL A 63 -11.744 -10.609 2.698 1.00 0.00 N ATOM 891 CA VAL A 63 -13.082 -11.043 2.316 1.00 0.00 C ATOM 892 C VAL A 63 -13.196 -11.210 0.805 1.00 0.00 C ATOM 893 O VAL A 63 -13.691 -12.227 0.318 1.00 0.00 O ATOM 894 CB VAL A 63 -14.153 -10.043 2.793 1.00 0.00 C ATOM 895 CG1 VAL A 63 -15.548 -10.593 2.537 1.00 0.00 C ATOM 896 CG2 VAL A 63 -13.961 -9.719 4.266 1.00 0.00 C ATOM 0 H VAL A 63 -11.364 -9.858 2.122 1.00 0.00 H new ATOM 0 HA VAL A 63 -13.252 -12.006 2.798 1.00 0.00 H new ATOM 0 HB VAL A 63 -14.042 -9.120 2.224 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -16.291 -9.873 2.880 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -15.679 -10.769 1.469 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -15.674 -11.531 3.078 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -14.726 -9.011 4.586 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -14.044 -10.633 4.854 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -12.975 -9.280 4.416 1.00 0.00 H new ATOM 906 N PHE A 64 -12.734 -10.206 0.067 1.00 0.00 N ATOM 907 CA PHE A 64 -12.784 -10.242 -1.390 1.00 0.00 C ATOM 908 C PHE A 64 -11.643 -11.084 -1.952 1.00 0.00 C ATOM 909 O PHE A 64 -11.855 -11.950 -2.800 1.00 0.00 O ATOM 910 CB PHE A 64 -12.714 -8.823 -1.958 1.00 0.00 C ATOM 911 CG PHE A 64 -14.009 -8.070 -1.852 1.00 0.00 C ATOM 912 CD1 PHE A 64 -14.435 -7.566 -0.634 1.00 0.00 C ATOM 913 CD2 PHE A 64 -14.801 -7.867 -2.971 1.00 0.00 C ATOM 914 CE1 PHE A 64 -15.626 -6.872 -0.533 1.00 0.00 C ATOM 915 CE2 PHE A 64 -15.993 -7.174 -2.876 1.00 0.00 C ATOM 916 CZ PHE A 64 -16.407 -6.677 -1.655 1.00 0.00 C ATOM 0 H PHE A 64 -12.321 -9.358 0.454 1.00 0.00 H new ATOM 0 HA PHE A 64 -13.729 -10.698 -1.686 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -11.936 -8.268 -1.433 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -12.417 -8.874 -3.006 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -13.829 -7.717 0.247 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -14.483 -8.255 -3.928 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -15.945 -6.483 0.422 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -16.601 -7.021 -3.756 1.00 0.00 H new ATOM 0 HZ PHE A 64 -17.339 -6.137 -1.578 1.00 0.00 H new ATOM 926 N GLY A 65 -10.430 -10.823 -1.474 1.00 0.00 N ATOM 927 CA GLY A 65 -9.273 -11.564 -1.941 1.00 0.00 C ATOM 928 C GLY A 65 -8.134 -10.656 -2.361 1.00 0.00 C ATOM 929 O GLY A 65 -7.968 -9.552 -1.843 1.00 0.00 O ATOM 0 H GLY A 65 -10.228 -10.111 -0.772 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.929 -12.231 -1.150 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -9.563 -12.191 -2.784 1.00 0.00 H new ATOM 933 N PRO A 66 -7.324 -11.124 -3.323 1.00 0.00 N ATOM 934 CA PRO A 66 -6.180 -10.362 -3.833 1.00 0.00 C ATOM 935 C PRO A 66 -6.609 -9.148 -4.649 1.00 0.00 C ATOM 936 O PRO A 66 -7.800 -8.917 -4.856 1.00 0.00 O ATOM 937 CB PRO A 66 -5.449 -11.373 -4.721 1.00 0.00 C ATOM 938 CG PRO A 66 -6.502 -12.340 -5.139 1.00 0.00 C ATOM 939 CD PRO A 66 -7.463 -12.431 -3.986 1.00 0.00 C ATOM 0 HA PRO A 66 -5.566 -9.959 -3.027 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -4.994 -10.886 -5.583 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -4.647 -11.872 -4.176 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -7.008 -11.999 -6.042 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -6.069 -13.315 -5.364 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -8.484 -12.602 -4.326 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -7.209 -13.251 -3.315 1.00 0.00 H new ATOM 947 N SER A 67 -5.631 -8.375 -5.111 1.00 0.00 N ATOM 948 CA SER A 67 -5.909 -7.182 -5.903 1.00 0.00 C ATOM 949 C SER A 67 -5.863 -7.497 -7.395 1.00 0.00 C ATOM 950 O SER A 67 -4.950 -8.172 -7.870 1.00 0.00 O ATOM 951 CB SER A 67 -4.901 -6.079 -5.572 1.00 0.00 C ATOM 952 OG SER A 67 -4.715 -5.962 -4.172 1.00 0.00 O ATOM 0 H SER A 67 -4.640 -8.553 -4.951 1.00 0.00 H new ATOM 0 HA SER A 67 -6.912 -6.836 -5.653 1.00 0.00 H new ATOM 0 HB2 SER A 67 -3.947 -6.298 -6.052 1.00 0.00 H new ATOM 0 HB3 SER A 67 -5.251 -5.129 -5.976 1.00 0.00 H new ATOM 0 HG SER A 67 -4.065 -5.252 -3.987 1.00 0.00 H new ATOM 958 N ILE A 68 -6.856 -7.004 -8.128 1.00 0.00 N ATOM 959 CA ILE A 68 -6.929 -7.231 -9.565 1.00 0.00 C ATOM 960 C ILE A 68 -5.749 -6.587 -10.285 1.00 0.00 C ATOM 961 O ILE A 68 -5.176 -5.609 -9.806 1.00 0.00 O ATOM 962 CB ILE A 68 -8.239 -6.678 -10.157 1.00 0.00 C ATOM 963 CG1 ILE A 68 -9.433 -7.114 -9.304 1.00 0.00 C ATOM 964 CG2 ILE A 68 -8.410 -7.146 -11.594 1.00 0.00 C ATOM 965 CD1 ILE A 68 -9.624 -8.614 -9.254 1.00 0.00 C ATOM 0 H ILE A 68 -7.621 -6.445 -7.750 1.00 0.00 H new ATOM 0 HA ILE A 68 -6.898 -8.310 -9.715 1.00 0.00 H new ATOM 0 HB ILE A 68 -8.191 -5.589 -10.153 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -9.301 -6.739 -8.289 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -10.339 -6.653 -9.699 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -9.340 -6.747 -11.998 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -7.572 -6.792 -12.194 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -8.441 -8.235 -11.621 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -10.488 -8.850 -8.632 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -9.788 -8.994 -10.262 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -8.734 -9.080 -8.831 1.00 0.00 H new ATOM 977 N MET A 69 -5.391 -7.142 -11.438 1.00 0.00 N ATOM 978 CA MET A 69 -4.281 -6.620 -12.226 1.00 0.00 C ATOM 979 C MET A 69 -4.710 -6.362 -13.667 1.00 0.00 C ATOM 980 O MET A 69 -5.394 -7.183 -14.278 1.00 0.00 O ATOM 981 CB MET A 69 -3.104 -7.597 -12.199 1.00 0.00 C ATOM 982 CG MET A 69 -2.589 -7.889 -10.799 1.00 0.00 C ATOM 983 SD MET A 69 -0.874 -8.447 -10.792 1.00 0.00 S ATOM 984 CE MET A 69 -0.010 -6.884 -10.664 1.00 0.00 C ATOM 0 H MET A 69 -5.854 -7.954 -11.848 1.00 0.00 H new ATOM 0 HA MET A 69 -3.969 -5.674 -11.784 1.00 0.00 H new ATOM 0 HB2 MET A 69 -3.408 -8.533 -12.668 1.00 0.00 H new ATOM 0 HB3 MET A 69 -2.290 -7.190 -12.799 1.00 0.00 H new ATOM 0 HG2 MET A 69 -2.677 -6.990 -10.189 1.00 0.00 H new ATOM 0 HG3 MET A 69 -3.217 -8.651 -10.337 1.00 0.00 H new ATOM 0 HE1 MET A 69 1.065 -7.063 -10.648 1.00 0.00 H new ATOM 0 HE2 MET A 69 -0.261 -6.258 -11.520 1.00 0.00 H new ATOM 0 HE3 MET A 69 -0.307 -6.378 -9.745 1.00 0.00 H new ATOM 994 N LYS A 70 -4.304 -5.217 -14.204 1.00 0.00 N ATOM 995 CA LYS A 70 -4.645 -4.851 -15.574 1.00 0.00 C ATOM 996 C LYS A 70 -3.964 -5.782 -16.572 1.00 0.00 C ATOM 997 O LYS A 70 -2.951 -6.406 -16.260 1.00 0.00 O ATOM 998 CB LYS A 70 -4.238 -3.402 -15.853 1.00 0.00 C ATOM 999 CG LYS A 70 -4.590 -2.444 -14.727 1.00 0.00 C ATOM 1000 CD LYS A 70 -3.981 -1.070 -14.954 1.00 0.00 C ATOM 1001 CE LYS A 70 -3.421 -0.490 -13.664 1.00 0.00 C ATOM 1002 NZ LYS A 70 -3.172 0.974 -13.778 1.00 0.00 N ATOM 0 H LYS A 70 -3.738 -4.526 -13.711 1.00 0.00 H new ATOM 0 HA LYS A 70 -5.724 -4.948 -15.691 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -3.163 -3.363 -16.030 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -4.724 -3.067 -16.769 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -5.674 -2.355 -14.649 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -4.235 -2.849 -13.779 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -3.187 -1.141 -15.697 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -4.737 -0.398 -15.359 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -4.119 -0.678 -12.848 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -2.491 -0.998 -13.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -3.105 1.390 -12.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -2.281 1.136 -14.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -3.955 1.420 -14.296 1.00 0.00 H new