USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=14 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 162:sc= 0.11 USER MOD Set 1.2: A 33 CYS SG : rot 61:sc= -1.21! USER MOD Set 1.3: A 57 CYS SG : rot -54:sc= 2.18 USER MOD Set 1.4: A 60 CYS SG : rot 63:sc= 0.541! USER MOD Set 2.1: A 15 CYS SG : rot 169:sc= 1.78 USER MOD Set 2.2: A 17 CYS SG : rot -66:sc= -0.866 USER MOD Set 2.3: A 38 HIS : no HD1:sc= -3.19! C(o=-2.3!,f=-5.1!) USER MOD Set 2.4: A 41 CYS SG : rot 178:sc= 0.00547 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -4.17! K(o=-4.2!,f=-2.2) USER MOD Single : A 21 TYR OH : rot 165:sc= -0.831 USER MOD Single : A 22 ASN : amide:sc= -2.93! C(o=-2.9!,f=-9.2!) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 HIS : no HD1:sc= -1.26 K(o=-1.3,f=-0.33) USER MOD Single : A 27 MET CE :methyl -167:sc= -4.87! (180deg=-5.16!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.0647 K(o=-0.065,f=-1.3!) USER MOD Single : A 55 TYR OH : rot -149:sc= -3.63! USER MOD Single : A 56 HIS : no HD1:sc= -1.04 K(o=-1,f=-0.41) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 69 MET CE :methyl -140:sc= -4.52! (180deg=-6.64!) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -9.979 14.962 5.728 1.00 0.00 N ATOM 129 CA PRO A 12 -10.095 13.726 6.507 1.00 0.00 C ATOM 130 C PRO A 12 -8.997 12.724 6.172 1.00 0.00 C ATOM 131 O PRO A 12 -8.290 12.872 5.175 1.00 0.00 O ATOM 132 CB PRO A 12 -11.464 13.177 6.098 1.00 0.00 C ATOM 133 CG PRO A 12 -11.709 13.742 4.742 1.00 0.00 C ATOM 134 CD PRO A 12 -11.057 15.097 4.734 1.00 0.00 C ATOM 0 HA PRO A 12 -9.996 13.908 7.577 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.464 12.087 6.079 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.239 13.483 6.800 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.285 13.100 3.969 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.777 13.822 4.540 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.666 15.349 3.748 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.760 15.883 5.008 1.00 0.00 H new ATOM 142 N VAL A 13 -8.858 11.702 7.011 1.00 0.00 N ATOM 143 CA VAL A 13 -7.847 10.673 6.802 1.00 0.00 C ATOM 144 C VAL A 13 -8.445 9.441 6.134 1.00 0.00 C ATOM 145 O VAL A 13 -9.653 9.212 6.198 1.00 0.00 O ATOM 146 CB VAL A 13 -7.190 10.254 8.131 1.00 0.00 C ATOM 147 CG1 VAL A 13 -6.463 11.432 8.762 1.00 0.00 C ATOM 148 CG2 VAL A 13 -8.231 9.687 9.084 1.00 0.00 C ATOM 0 H VAL A 13 -9.433 11.565 7.842 1.00 0.00 H new ATOM 0 HA VAL A 13 -7.088 11.104 6.149 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.457 9.474 7.924 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.005 11.117 9.700 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.689 11.788 8.082 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.173 12.236 8.957 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.749 9.396 10.018 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -8.989 10.444 9.287 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.702 8.814 8.631 1.00 0.00 H new ATOM 158 N TYR A 14 -7.593 8.649 5.493 1.00 0.00 N ATOM 159 CA TYR A 14 -8.037 7.440 4.810 1.00 0.00 C ATOM 160 C TYR A 14 -7.129 6.261 5.144 1.00 0.00 C ATOM 161 O TYR A 14 -7.600 5.151 5.394 1.00 0.00 O ATOM 162 CB TYR A 14 -8.065 7.665 3.297 1.00 0.00 C ATOM 163 CG TYR A 14 -8.459 9.069 2.900 1.00 0.00 C ATOM 164 CD1 TYR A 14 -7.564 10.125 3.026 1.00 0.00 C ATOM 165 CD2 TYR A 14 -9.726 9.341 2.399 1.00 0.00 C ATOM 166 CE1 TYR A 14 -7.920 11.410 2.665 1.00 0.00 C ATOM 167 CE2 TYR A 14 -10.090 10.623 2.034 1.00 0.00 C ATOM 168 CZ TYR A 14 -9.184 11.654 2.170 1.00 0.00 C ATOM 169 OH TYR A 14 -9.542 12.933 1.808 1.00 0.00 O ATOM 0 H TYR A 14 -6.590 8.823 5.432 1.00 0.00 H new ATOM 0 HA TYR A 14 -9.045 7.208 5.155 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -7.079 7.444 2.887 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -8.763 6.960 2.846 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.573 9.938 3.413 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -10.439 8.537 2.293 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.212 12.219 2.770 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -11.078 10.817 1.644 1.00 0.00 H new ATOM 0 HH TYR A 14 -10.465 12.933 1.478 1.00 0.00 H new ATOM 179 N CYS A 15 -5.824 6.509 5.146 1.00 0.00 N ATOM 180 CA CYS A 15 -4.848 5.470 5.449 1.00 0.00 C ATOM 181 C CYS A 15 -5.023 4.959 6.876 1.00 0.00 C ATOM 182 O CYS A 15 -5.787 5.523 7.661 1.00 0.00 O ATOM 183 CB CYS A 15 -3.427 6.005 5.258 1.00 0.00 C ATOM 184 SG CYS A 15 -2.171 4.708 5.014 1.00 0.00 S ATOM 0 H CYS A 15 -5.418 7.422 4.941 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.012 4.640 4.762 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.415 6.674 4.398 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.154 6.601 6.129 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.056 5.251 4.624 1.00 0.00 H new ATOM 189 N LEU A 16 -4.310 3.887 7.206 1.00 0.00 N ATOM 190 CA LEU A 16 -4.386 3.298 8.539 1.00 0.00 C ATOM 191 C LEU A 16 -3.598 4.129 9.546 1.00 0.00 C ATOM 192 O LEU A 16 -3.905 4.133 10.739 1.00 0.00 O ATOM 193 CB LEU A 16 -3.854 1.864 8.515 1.00 0.00 C ATOM 194 CG LEU A 16 -4.212 1.036 7.281 1.00 0.00 C ATOM 195 CD1 LEU A 16 -3.159 -0.033 7.032 1.00 0.00 C ATOM 196 CD2 LEU A 16 -5.587 0.404 7.443 1.00 0.00 C ATOM 0 H LEU A 16 -3.673 3.408 6.569 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.432 3.285 8.846 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.768 1.899 8.602 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.228 1.344 9.397 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.239 1.700 6.417 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.430 -0.613 6.150 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.191 0.441 6.871 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.100 -0.694 7.897 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.825 -0.182 6.555 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.588 -0.246 8.318 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.334 1.187 7.572 1.00 0.00 H new ATOM 208 N CYS A 17 -2.582 4.834 9.059 1.00 0.00 N ATOM 209 CA CYS A 17 -1.751 5.670 9.916 1.00 0.00 C ATOM 210 C CYS A 17 -2.528 6.889 10.405 1.00 0.00 C ATOM 211 O CYS A 17 -2.020 7.685 11.195 1.00 0.00 O ATOM 212 CB CYS A 17 -0.497 6.120 9.163 1.00 0.00 C ATOM 213 SG CYS A 17 -0.816 6.696 7.464 1.00 0.00 S ATOM 0 H CYS A 17 -2.315 4.843 8.075 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.455 5.078 10.782 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.018 6.923 9.724 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.210 5.291 9.127 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.228 5.699 6.738 1.00 0.00 H new ATOM 218 N ARG A 18 -3.761 7.027 9.931 1.00 0.00 N ATOM 219 CA ARG A 18 -4.608 8.149 10.319 1.00 0.00 C ATOM 220 C ARG A 18 -4.104 9.450 9.701 1.00 0.00 C ATOM 221 O ARG A 18 -4.057 10.485 10.365 1.00 0.00 O ATOM 222 CB ARG A 18 -4.652 8.279 11.843 1.00 0.00 C ATOM 223 CG ARG A 18 -4.890 6.960 12.560 1.00 0.00 C ATOM 224 CD ARG A 18 -6.172 6.293 12.088 1.00 0.00 C ATOM 225 NE ARG A 18 -6.791 5.490 13.140 1.00 0.00 N ATOM 226 CZ ARG A 18 -7.688 4.539 12.907 1.00 0.00 C ATOM 227 NH1 ARG A 18 -8.070 4.274 11.665 1.00 0.00 N ATOM 228 NH2 ARG A 18 -8.206 3.852 13.917 1.00 0.00 N ATOM 0 H ARG A 18 -4.196 6.376 9.278 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.615 7.957 9.948 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.711 8.707 12.190 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.441 8.979 12.117 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.046 6.293 12.386 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.943 7.133 13.635 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.875 7.055 11.753 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.955 5.659 11.228 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.519 5.670 14.107 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.675 4.801 10.886 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.759 3.543 11.488 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.915 4.054 14.874 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.895 3.122 13.737 1.00 0.00 H new ATOM 242 N GLN A 19 -3.729 9.388 8.427 1.00 0.00 N ATOM 243 CA GLN A 19 -3.228 10.561 7.721 1.00 0.00 C ATOM 244 C GLN A 19 -4.099 10.880 6.510 1.00 0.00 C ATOM 245 O GLN A 19 -4.688 9.996 5.888 1.00 0.00 O ATOM 246 CB GLN A 19 -1.781 10.336 7.278 1.00 0.00 C ATOM 247 CG GLN A 19 -0.852 9.940 8.414 1.00 0.00 C ATOM 248 CD GLN A 19 -0.975 10.857 9.615 1.00 0.00 C ATOM 249 OE1 GLN A 19 -0.462 11.977 9.611 1.00 0.00 O ATOM 250 NE2 GLN A 19 -1.657 10.386 10.653 1.00 0.00 N ATOM 0 H GLN A 19 -3.763 8.539 7.863 1.00 0.00 H new ATOM 0 HA GLN A 19 -3.264 11.409 8.405 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.760 9.558 6.515 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -1.406 11.248 6.814 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -1.072 8.917 8.719 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.178 9.951 8.057 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -2.065 9.452 10.614 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -1.772 10.958 11.490 1.00 0.00 H new ATOM 259 N PRO A 20 -4.184 12.174 6.167 1.00 0.00 N ATOM 260 CA PRO A 20 -4.981 12.640 5.028 1.00 0.00 C ATOM 261 C PRO A 20 -4.379 12.224 3.691 1.00 0.00 C ATOM 262 O PRO A 20 -5.053 11.618 2.857 1.00 0.00 O ATOM 263 CB PRO A 20 -4.954 14.164 5.176 1.00 0.00 C ATOM 264 CG PRO A 20 -3.704 14.448 5.935 1.00 0.00 C ATOM 265 CD PRO A 20 -3.509 13.282 6.864 1.00 0.00 C ATOM 0 HA PRO A 20 -5.985 12.215 5.032 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.947 14.656 4.204 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.833 14.526 5.710 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -2.854 14.556 5.261 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -3.789 15.381 6.492 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.452 13.070 7.027 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.951 13.470 7.843 1.00 0.00 H new ATOM 273 N TYR A 21 -3.107 12.552 3.492 1.00 0.00 N ATOM 274 CA TYR A 21 -2.415 12.214 2.254 1.00 0.00 C ATOM 275 C TYR A 21 -0.949 12.631 2.317 1.00 0.00 C ATOM 276 O TYR A 21 -0.587 13.557 3.042 1.00 0.00 O ATOM 277 CB TYR A 21 -3.098 12.888 1.063 1.00 0.00 C ATOM 278 CG TYR A 21 -2.264 12.878 -0.199 1.00 0.00 C ATOM 279 CD1 TYR A 21 -2.274 11.782 -1.053 1.00 0.00 C ATOM 280 CD2 TYR A 21 -1.467 13.965 -0.536 1.00 0.00 C ATOM 281 CE1 TYR A 21 -1.513 11.768 -2.206 1.00 0.00 C ATOM 282 CE2 TYR A 21 -0.704 13.960 -1.688 1.00 0.00 C ATOM 283 CZ TYR A 21 -0.730 12.860 -2.519 1.00 0.00 C ATOM 284 OH TYR A 21 0.029 12.851 -3.667 1.00 0.00 O ATOM 0 H TYR A 21 -2.534 13.052 4.172 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.461 11.132 2.126 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.045 12.386 0.866 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.332 13.920 1.325 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.887 10.926 -0.811 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.443 14.828 0.113 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.531 10.907 -2.858 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.090 14.813 -1.936 1.00 0.00 H new ATOM 0 HH TYR A 21 0.328 13.762 -3.869 1.00 0.00 H new ATOM 294 N ASN A 22 -0.110 11.941 1.552 1.00 0.00 N ATOM 295 CA ASN A 22 1.317 12.240 1.520 1.00 0.00 C ATOM 296 C ASN A 22 1.855 12.173 0.094 1.00 0.00 C ATOM 297 O ASN A 22 2.008 11.091 -0.473 1.00 0.00 O ATOM 298 CB ASN A 22 2.083 11.262 2.413 1.00 0.00 C ATOM 299 CG ASN A 22 1.805 11.485 3.887 1.00 0.00 C ATOM 300 OD1 ASN A 22 0.726 11.942 4.264 1.00 0.00 O ATOM 301 ND2 ASN A 22 2.781 11.162 4.728 1.00 0.00 N ATOM 0 H ASN A 22 -0.393 11.171 0.946 1.00 0.00 H new ATOM 0 HA ASN A 22 1.460 13.253 1.895 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.811 10.241 2.145 1.00 0.00 H new ATOM 0 HB3 ASN A 22 3.152 11.366 2.228 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.652 11.290 5.732 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.659 10.786 4.370 1.00 0.00 H new ATOM 308 N VAL A 23 2.140 13.337 -0.480 1.00 0.00 N ATOM 309 CA VAL A 23 2.663 13.412 -1.840 1.00 0.00 C ATOM 310 C VAL A 23 3.985 12.664 -1.961 1.00 0.00 C ATOM 311 O VAL A 23 4.311 12.127 -3.019 1.00 0.00 O ATOM 312 CB VAL A 23 2.869 14.873 -2.282 1.00 0.00 C ATOM 313 CG1 VAL A 23 3.874 15.568 -1.377 1.00 0.00 C ATOM 314 CG2 VAL A 23 3.317 14.930 -3.735 1.00 0.00 C ATOM 0 H VAL A 23 2.018 14.242 -0.025 1.00 0.00 H new ATOM 0 HA VAL A 23 1.924 12.945 -2.491 1.00 0.00 H new ATOM 0 HB VAL A 23 1.918 15.399 -2.198 1.00 0.00 H new ATOM 0 HG11 VAL A 23 4.007 16.599 -1.705 1.00 0.00 H new ATOM 0 HG12 VAL A 23 3.507 15.558 -0.351 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.830 15.046 -1.426 1.00 0.00 H new ATOM 0 HG21 VAL A 23 3.458 15.969 -4.032 1.00 0.00 H new ATOM 0 HG22 VAL A 23 4.257 14.390 -3.847 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.557 14.472 -4.368 1.00 0.00 H new ATOM 324 N ASN A 24 4.744 12.632 -0.870 1.00 0.00 N ATOM 325 CA ASN A 24 6.032 11.950 -0.855 1.00 0.00 C ATOM 326 C ASN A 24 5.851 10.442 -1.000 1.00 0.00 C ATOM 327 O ASN A 24 6.488 9.807 -1.841 1.00 0.00 O ATOM 328 CB ASN A 24 6.783 12.262 0.442 1.00 0.00 C ATOM 329 CG ASN A 24 6.988 13.750 0.647 1.00 0.00 C ATOM 330 OD1 ASN A 24 6.226 14.400 1.362 1.00 0.00 O ATOM 331 ND2 ASN A 24 8.022 14.297 0.018 1.00 0.00 N ATOM 0 H ASN A 24 4.489 13.071 0.015 1.00 0.00 H new ATOM 0 HA ASN A 24 6.616 12.311 -1.702 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.228 11.855 1.287 1.00 0.00 H new ATOM 0 HB3 ASN A 24 7.752 11.763 0.427 1.00 0.00 H new ATOM 0 HD21 ASN A 24 8.210 15.294 0.118 1.00 0.00 H new ATOM 0 HD22 ASN A 24 8.628 13.720 -0.565 1.00 0.00 H new ATOM 338 N HIS A 25 4.977 9.874 -0.175 1.00 0.00 N ATOM 339 CA HIS A 25 4.710 8.441 -0.212 1.00 0.00 C ATOM 340 C HIS A 25 3.499 8.136 -1.089 1.00 0.00 C ATOM 341 O HIS A 25 2.363 8.436 -0.723 1.00 0.00 O ATOM 342 CB HIS A 25 4.477 7.907 1.201 1.00 0.00 C ATOM 343 CG HIS A 25 5.555 8.286 2.170 1.00 0.00 C ATOM 344 ND1 HIS A 25 5.567 7.869 3.484 1.00 0.00 N ATOM 345 CD2 HIS A 25 6.663 9.047 2.008 1.00 0.00 C ATOM 346 CE1 HIS A 25 6.634 8.358 4.089 1.00 0.00 C ATOM 347 NE2 HIS A 25 7.317 9.076 3.215 1.00 0.00 N ATOM 0 H HIS A 25 4.442 10.385 0.527 1.00 0.00 H new ATOM 0 HA HIS A 25 5.581 7.946 -0.641 1.00 0.00 H new ATOM 0 HB2 HIS A 25 3.521 8.281 1.569 1.00 0.00 H new ATOM 0 HB3 HIS A 25 4.401 6.820 1.162 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.974 9.540 1.099 1.00 0.00 H new ATOM 0 HE1 HIS A 25 6.903 8.198 5.123 1.00 0.00 H new ATOM 0 HE2 HIS A 25 8.188 9.571 3.406 1.00 0.00 H new ATOM 356 N PHE A 26 3.751 7.538 -2.250 1.00 0.00 N ATOM 357 CA PHE A 26 2.681 7.195 -3.180 1.00 0.00 C ATOM 358 C PHE A 26 1.463 6.658 -2.434 1.00 0.00 C ATOM 359 O PHE A 26 1.577 6.165 -1.312 1.00 0.00 O ATOM 360 CB PHE A 26 3.172 6.158 -4.193 1.00 0.00 C ATOM 361 CG PHE A 26 2.061 5.387 -4.846 1.00 0.00 C ATOM 362 CD1 PHE A 26 1.167 6.019 -5.696 1.00 0.00 C ATOM 363 CD2 PHE A 26 1.910 4.029 -4.612 1.00 0.00 C ATOM 364 CE1 PHE A 26 0.144 5.312 -6.298 1.00 0.00 C ATOM 365 CE2 PHE A 26 0.889 3.317 -5.212 1.00 0.00 C ATOM 366 CZ PHE A 26 0.005 3.959 -6.057 1.00 0.00 C ATOM 0 H PHE A 26 4.685 7.281 -2.568 1.00 0.00 H new ATOM 0 HA PHE A 26 2.389 8.101 -3.710 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.756 6.662 -4.963 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.842 5.460 -3.691 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.271 7.076 -5.890 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.599 3.521 -3.953 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.547 5.817 -6.957 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.782 2.259 -5.020 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.793 3.404 -6.528 1.00 0.00 H new ATOM 376 N MET A 27 0.299 6.758 -3.066 1.00 0.00 N ATOM 377 CA MET A 27 -0.941 6.282 -2.463 1.00 0.00 C ATOM 378 C MET A 27 -1.832 5.615 -3.507 1.00 0.00 C ATOM 379 O MET A 27 -1.848 6.017 -4.671 1.00 0.00 O ATOM 380 CB MET A 27 -1.690 7.441 -1.802 1.00 0.00 C ATOM 381 CG MET A 27 -1.188 7.770 -0.406 1.00 0.00 C ATOM 382 SD MET A 27 -2.360 8.764 0.537 1.00 0.00 S ATOM 383 CE MET A 27 -3.240 7.489 1.435 1.00 0.00 C ATOM 0 H MET A 27 0.188 7.164 -3.995 1.00 0.00 H new ATOM 0 HA MET A 27 -0.686 5.543 -1.703 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.599 8.327 -2.430 1.00 0.00 H new ATOM 0 HB3 MET A 27 -2.751 7.195 -1.749 1.00 0.00 H new ATOM 0 HG2 MET A 27 -0.988 6.843 0.132 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.241 8.305 -0.481 1.00 0.00 H new ATOM 0 HE1 MET A 27 -4.140 7.913 1.881 1.00 0.00 H new ATOM 0 HE2 MET A 27 -3.518 6.688 0.750 1.00 0.00 H new ATOM 0 HE3 MET A 27 -2.599 7.089 2.221 1.00 0.00 H new ATOM 393 N ILE A 28 -2.571 4.595 -3.083 1.00 0.00 N ATOM 394 CA ILE A 28 -3.464 3.874 -3.981 1.00 0.00 C ATOM 395 C ILE A 28 -4.922 4.070 -3.579 1.00 0.00 C ATOM 396 O ILE A 28 -5.219 4.736 -2.588 1.00 0.00 O ATOM 397 CB ILE A 28 -3.147 2.368 -4.001 1.00 0.00 C ATOM 398 CG1 ILE A 28 -1.672 2.131 -3.669 1.00 0.00 C ATOM 399 CG2 ILE A 28 -3.492 1.771 -5.357 1.00 0.00 C ATOM 400 CD1 ILE A 28 -1.412 1.911 -2.195 1.00 0.00 C ATOM 0 H ILE A 28 -2.569 4.250 -2.123 1.00 0.00 H new ATOM 0 HA ILE A 28 -3.306 4.283 -4.979 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.755 1.874 -3.243 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -1.318 1.263 -4.226 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.089 2.987 -4.009 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -3.262 0.706 -5.355 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -4.554 1.912 -5.557 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -2.907 2.267 -6.132 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -0.346 1.750 -2.034 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -1.735 2.788 -1.634 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -1.967 1.037 -1.854 1.00 0.00 H new ATOM 412 N GLU A 29 -5.828 3.482 -4.355 1.00 0.00 N ATOM 413 CA GLU A 29 -7.256 3.592 -4.079 1.00 0.00 C ATOM 414 C GLU A 29 -7.923 2.220 -4.114 1.00 0.00 C ATOM 415 O GLU A 29 -7.882 1.522 -5.128 1.00 0.00 O ATOM 416 CB GLU A 29 -7.924 4.522 -5.093 1.00 0.00 C ATOM 417 CG GLU A 29 -9.438 4.574 -4.967 1.00 0.00 C ATOM 418 CD GLU A 29 -10.130 3.521 -5.811 1.00 0.00 C ATOM 419 OE1 GLU A 29 -9.515 3.048 -6.789 1.00 0.00 O ATOM 420 OE2 GLU A 29 -11.286 3.171 -5.493 1.00 0.00 O ATOM 0 H GLU A 29 -5.599 2.925 -5.178 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.376 4.010 -3.080 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.523 5.528 -4.970 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.663 4.196 -6.100 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.717 4.438 -3.922 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.790 5.562 -5.265 1.00 0.00 H new ATOM 427 N CYS A 30 -8.538 1.839 -2.999 1.00 0.00 N ATOM 428 CA CYS A 30 -9.213 0.551 -2.899 1.00 0.00 C ATOM 429 C CYS A 30 -10.499 0.546 -3.721 1.00 0.00 C ATOM 430 O CYS A 30 -11.356 1.414 -3.558 1.00 0.00 O ATOM 431 CB CYS A 30 -9.528 0.228 -1.437 1.00 0.00 C ATOM 432 SG CYS A 30 -10.562 -1.254 -1.209 1.00 0.00 S ATOM 0 H CYS A 30 -8.583 2.405 -2.152 1.00 0.00 H new ATOM 0 HA CYS A 30 -8.545 -0.213 -3.297 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -8.591 0.091 -0.896 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -10.033 1.083 -0.988 1.00 0.00 H new ATOM 0 HG CYS A 30 -10.466 -1.665 0.020 1.00 0.00 H new ATOM 437 N GLY A 31 -10.627 -0.439 -4.605 1.00 0.00 N ATOM 438 CA GLY A 31 -11.810 -0.538 -5.439 1.00 0.00 C ATOM 439 C GLY A 31 -12.977 -1.180 -4.715 1.00 0.00 C ATOM 440 O GLY A 31 -13.874 -1.744 -5.344 1.00 0.00 O ATOM 0 H GLY A 31 -9.932 -1.170 -4.758 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.098 0.458 -5.775 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -11.575 -1.120 -6.330 1.00 0.00 H new ATOM 444 N LEU A 32 -12.967 -1.096 -3.389 1.00 0.00 N ATOM 445 CA LEU A 32 -14.032 -1.675 -2.578 1.00 0.00 C ATOM 446 C LEU A 32 -14.542 -0.669 -1.551 1.00 0.00 C ATOM 447 O LEU A 32 -15.737 -0.617 -1.257 1.00 0.00 O ATOM 448 CB LEU A 32 -13.533 -2.936 -1.870 1.00 0.00 C ATOM 449 CG LEU A 32 -12.969 -4.034 -2.772 1.00 0.00 C ATOM 450 CD1 LEU A 32 -12.437 -5.189 -1.939 1.00 0.00 C ATOM 451 CD2 LEU A 32 -14.031 -4.522 -3.746 1.00 0.00 C ATOM 0 H LEU A 32 -12.233 -0.633 -2.853 1.00 0.00 H new ATOM 0 HA LEU A 32 -14.856 -1.940 -3.240 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.761 -2.647 -1.157 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -14.358 -3.355 -1.294 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.142 -3.616 -3.346 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -12.040 -5.961 -2.599 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.645 -4.829 -1.283 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -13.245 -5.606 -1.338 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -13.612 -5.303 -4.380 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.879 -4.922 -3.190 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -14.365 -3.691 -4.367 1.00 0.00 H new ATOM 463 N CYS A 33 -13.629 0.129 -1.008 1.00 0.00 N ATOM 464 CA CYS A 33 -13.985 1.135 -0.015 1.00 0.00 C ATOM 465 C CYS A 33 -13.795 2.542 -0.574 1.00 0.00 C ATOM 466 O CYS A 33 -14.244 3.522 0.020 1.00 0.00 O ATOM 467 CB CYS A 33 -13.139 0.958 1.247 1.00 0.00 C ATOM 468 SG CYS A 33 -13.068 -0.757 1.860 1.00 0.00 S ATOM 0 H CYS A 33 -12.636 0.098 -1.239 1.00 0.00 H new ATOM 0 HA CYS A 33 -15.037 1.002 0.239 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -12.125 1.302 1.043 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -13.540 1.597 2.033 1.00 0.00 H new ATOM 0 HG CYS A 33 -12.533 -1.520 0.953 1.00 0.00 H new ATOM 473 N GLN A 34 -13.127 2.633 -1.719 1.00 0.00 N ATOM 474 CA GLN A 34 -12.878 3.920 -2.358 1.00 0.00 C ATOM 475 C GLN A 34 -12.024 4.814 -1.465 1.00 0.00 C ATOM 476 O GLN A 34 -12.121 6.040 -1.524 1.00 0.00 O ATOM 477 CB GLN A 34 -14.200 4.616 -2.683 1.00 0.00 C ATOM 478 CG GLN A 34 -14.911 4.037 -3.895 1.00 0.00 C ATOM 479 CD GLN A 34 -16.418 4.186 -3.814 1.00 0.00 C ATOM 480 OE1 GLN A 34 -16.928 5.153 -3.248 1.00 0.00 O ATOM 481 NE2 GLN A 34 -17.139 3.226 -4.382 1.00 0.00 N ATOM 0 H GLN A 34 -12.748 1.831 -2.223 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.335 3.738 -3.285 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -14.860 4.547 -1.818 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -14.010 5.675 -2.855 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -14.549 4.533 -4.795 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -14.659 2.981 -3.989 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -16.674 2.442 -4.840 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -18.158 3.272 -4.360 1.00 0.00 H new ATOM 490 N ASP A 35 -11.190 4.193 -0.639 1.00 0.00 N ATOM 491 CA ASP A 35 -10.318 4.933 0.266 1.00 0.00 C ATOM 492 C ASP A 35 -8.924 5.095 -0.332 1.00 0.00 C ATOM 493 O ASP A 35 -8.687 4.732 -1.484 1.00 0.00 O ATOM 494 CB ASP A 35 -10.227 4.221 1.617 1.00 0.00 C ATOM 495 CG ASP A 35 -11.524 4.293 2.398 1.00 0.00 C ATOM 496 OD1 ASP A 35 -12.563 3.847 1.868 1.00 0.00 O ATOM 497 OD2 ASP A 35 -11.500 4.796 3.541 1.00 0.00 O ATOM 0 H ASP A 35 -11.099 3.179 -0.577 1.00 0.00 H new ATOM 0 HA ASP A 35 -10.747 5.924 0.414 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -9.960 3.176 1.457 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -9.426 4.667 2.206 1.00 0.00 H new ATOM 502 N TRP A 36 -8.008 5.643 0.456 1.00 0.00 N ATOM 503 CA TRP A 36 -6.637 5.854 0.003 1.00 0.00 C ATOM 504 C TRP A 36 -5.638 5.407 1.064 1.00 0.00 C ATOM 505 O TRP A 36 -5.844 5.630 2.258 1.00 0.00 O ATOM 506 CB TRP A 36 -6.412 7.329 -0.337 1.00 0.00 C ATOM 507 CG TRP A 36 -7.080 7.753 -1.610 1.00 0.00 C ATOM 508 CD1 TRP A 36 -8.371 8.176 -1.757 1.00 0.00 C ATOM 509 CD2 TRP A 36 -6.492 7.793 -2.914 1.00 0.00 C ATOM 510 NE1 TRP A 36 -8.620 8.476 -3.074 1.00 0.00 N ATOM 511 CE2 TRP A 36 -7.483 8.251 -3.805 1.00 0.00 C ATOM 512 CE3 TRP A 36 -5.224 7.489 -3.417 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -7.243 8.410 -5.167 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -4.988 7.647 -4.769 1.00 0.00 C ATOM 515 CH2 TRP A 36 -5.993 8.105 -5.632 1.00 0.00 C ATOM 0 H TRP A 36 -8.188 5.950 1.412 1.00 0.00 H new ATOM 0 HA TRP A 36 -6.480 5.253 -0.893 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -6.784 7.944 0.482 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.341 7.517 -0.417 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -9.090 8.262 -0.956 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -9.508 8.812 -3.448 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -4.442 7.137 -2.760 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -8.017 8.762 -5.833 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -4.012 7.414 -5.168 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -5.777 8.219 -6.684 1.00 0.00 H new ATOM 526 N PHE A 37 -4.556 4.775 0.623 1.00 0.00 N ATOM 527 CA PHE A 37 -3.525 4.295 1.536 1.00 0.00 C ATOM 528 C PHE A 37 -2.139 4.436 0.913 1.00 0.00 C ATOM 529 O PHE A 37 -1.998 4.499 -0.309 1.00 0.00 O ATOM 530 CB PHE A 37 -3.783 2.834 1.907 1.00 0.00 C ATOM 531 CG PHE A 37 -5.195 2.566 2.341 1.00 0.00 C ATOM 532 CD1 PHE A 37 -6.217 2.486 1.409 1.00 0.00 C ATOM 533 CD2 PHE A 37 -5.502 2.394 3.682 1.00 0.00 C ATOM 534 CE1 PHE A 37 -7.518 2.239 1.805 1.00 0.00 C ATOM 535 CE2 PHE A 37 -6.801 2.147 4.083 1.00 0.00 C ATOM 536 CZ PHE A 37 -7.810 2.070 3.144 1.00 0.00 C ATOM 0 H PHE A 37 -4.370 4.583 -0.361 1.00 0.00 H new ATOM 0 HA PHE A 37 -3.562 4.904 2.439 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.549 2.203 1.050 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.104 2.546 2.709 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -5.994 2.618 0.360 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.717 2.454 4.421 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -8.305 2.178 1.068 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -7.027 2.014 5.131 1.00 0.00 H new ATOM 0 HZ PHE A 37 -8.826 1.878 3.456 1.00 0.00 H new ATOM 546 N HIS A 38 -1.117 4.487 1.762 1.00 0.00 N ATOM 547 CA HIS A 38 0.258 4.620 1.296 1.00 0.00 C ATOM 548 C HIS A 38 0.822 3.268 0.870 1.00 0.00 C ATOM 549 O HIS A 38 0.656 2.268 1.567 1.00 0.00 O ATOM 550 CB HIS A 38 1.134 5.228 2.393 1.00 0.00 C ATOM 551 CG HIS A 38 0.727 6.615 2.785 1.00 0.00 C ATOM 552 ND1 HIS A 38 0.296 6.943 4.052 1.00 0.00 N ATOM 553 CD2 HIS A 38 0.689 7.762 2.067 1.00 0.00 C ATOM 554 CE1 HIS A 38 0.008 8.232 4.098 1.00 0.00 C ATOM 555 NE2 HIS A 38 0.239 8.752 2.906 1.00 0.00 N ATOM 0 H HIS A 38 -1.216 4.438 2.776 1.00 0.00 H new ATOM 0 HA HIS A 38 0.259 5.283 0.431 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.098 4.585 3.273 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.169 5.245 2.052 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.962 7.877 1.028 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -0.354 8.768 4.962 1.00 0.00 H new ATOM 0 HE2 HIS A 38 0.105 9.730 2.650 1.00 0.00 H new ATOM 563 N GLY A 39 1.488 3.246 -0.280 1.00 0.00 N ATOM 564 CA GLY A 39 2.065 2.011 -0.779 1.00 0.00 C ATOM 565 C GLY A 39 2.984 1.351 0.229 1.00 0.00 C ATOM 566 O GLY A 39 3.208 0.142 0.177 1.00 0.00 O ATOM 0 H GLY A 39 1.638 4.061 -0.875 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.264 1.320 -1.043 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.622 2.217 -1.693 1.00 0.00 H new ATOM 570 N SER A 40 3.519 2.147 1.149 1.00 0.00 N ATOM 571 CA SER A 40 4.424 1.633 2.171 1.00 0.00 C ATOM 572 C SER A 40 3.643 1.041 3.340 1.00 0.00 C ATOM 573 O SER A 40 4.060 0.052 3.944 1.00 0.00 O ATOM 574 CB SER A 40 5.347 2.746 2.671 1.00 0.00 C ATOM 575 OG SER A 40 4.604 3.797 3.263 1.00 0.00 O ATOM 0 H SER A 40 3.342 3.150 1.208 1.00 0.00 H new ATOM 0 HA SER A 40 5.028 0.844 1.723 1.00 0.00 H new ATOM 0 HB2 SER A 40 6.051 2.340 3.397 1.00 0.00 H new ATOM 0 HB3 SER A 40 5.935 3.135 1.840 1.00 0.00 H new ATOM 0 HG SER A 40 5.217 4.495 3.576 1.00 0.00 H new ATOM 581 N CYS A 41 2.506 1.653 3.655 1.00 0.00 N ATOM 582 CA CYS A 41 1.665 1.189 4.751 1.00 0.00 C ATOM 583 C CYS A 41 0.910 -0.077 4.359 1.00 0.00 C ATOM 584 O CYS A 41 0.563 -0.895 5.211 1.00 0.00 O ATOM 585 CB CYS A 41 0.674 2.282 5.159 1.00 0.00 C ATOM 586 SG CYS A 41 1.428 3.666 6.072 1.00 0.00 S ATOM 0 H CYS A 41 2.146 2.472 3.166 1.00 0.00 H new ATOM 0 HA CYS A 41 2.310 0.958 5.599 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.191 2.672 4.263 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -0.108 1.837 5.775 1.00 0.00 H new ATOM 0 HG CYS A 41 0.522 4.563 6.325 1.00 0.00 H new ATOM 591 N VAL A 42 0.658 -0.232 3.063 1.00 0.00 N ATOM 592 CA VAL A 42 -0.055 -1.399 2.557 1.00 0.00 C ATOM 593 C VAL A 42 0.908 -2.403 1.933 1.00 0.00 C ATOM 594 O VAL A 42 0.750 -3.612 2.093 1.00 0.00 O ATOM 595 CB VAL A 42 -1.113 -1.000 1.511 1.00 0.00 C ATOM 596 CG1 VAL A 42 -2.095 0.001 2.100 1.00 0.00 C ATOM 597 CG2 VAL A 42 -0.445 -0.436 0.267 1.00 0.00 C ATOM 0 H VAL A 42 0.937 0.436 2.344 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.554 -1.860 3.410 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.670 -1.892 1.224 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.835 0.271 1.347 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.597 -0.444 2.959 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.557 0.894 2.417 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.207 -0.159 -0.462 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.138 0.445 0.535 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.214 -1.189 -0.165 1.00 0.00 H new ATOM 607 N GLY A 43 1.908 -1.892 1.221 1.00 0.00 N ATOM 608 CA GLY A 43 2.882 -2.758 0.583 1.00 0.00 C ATOM 609 C GLY A 43 2.735 -2.785 -0.925 1.00 0.00 C ATOM 610 O GLY A 43 2.950 -3.819 -1.558 1.00 0.00 O ATOM 0 H GLY A 43 2.061 -0.894 1.075 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.886 -2.422 0.841 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.774 -3.770 0.973 1.00 0.00 H new ATOM 614 N ILE A 44 2.366 -1.646 -1.503 1.00 0.00 N ATOM 615 CA ILE A 44 2.190 -1.544 -2.946 1.00 0.00 C ATOM 616 C ILE A 44 3.101 -0.474 -3.537 1.00 0.00 C ATOM 617 O ILE A 44 2.994 0.703 -3.197 1.00 0.00 O ATOM 618 CB ILE A 44 0.730 -1.218 -3.313 1.00 0.00 C ATOM 619 CG1 ILE A 44 -0.184 -2.391 -2.950 1.00 0.00 C ATOM 620 CG2 ILE A 44 0.617 -0.890 -4.794 1.00 0.00 C ATOM 621 CD1 ILE A 44 -1.657 -2.066 -3.065 1.00 0.00 C ATOM 0 H ILE A 44 2.183 -0.781 -0.994 1.00 0.00 H new ATOM 0 HA ILE A 44 2.454 -2.515 -3.365 1.00 0.00 H new ATOM 0 HB ILE A 44 0.413 -0.345 -2.742 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.046 -3.235 -3.600 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.032 -2.707 -1.929 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.421 -0.662 -5.038 1.00 0.00 H new ATOM 0 HG22 ILE A 44 1.242 -0.027 -5.024 1.00 0.00 H new ATOM 0 HG23 ILE A 44 0.948 -1.746 -5.382 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -2.245 -2.942 -2.793 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.901 -1.242 -2.394 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -1.887 -1.779 -4.091 1.00 0.00 H new ATOM 633 N GLU A 45 3.998 -0.893 -4.425 1.00 0.00 N ATOM 634 CA GLU A 45 4.928 0.030 -5.064 1.00 0.00 C ATOM 635 C GLU A 45 4.239 0.813 -6.178 1.00 0.00 C ATOM 636 O GLU A 45 3.470 0.253 -6.959 1.00 0.00 O ATOM 637 CB GLU A 45 6.130 -0.730 -5.628 1.00 0.00 C ATOM 638 CG GLU A 45 7.003 -1.367 -4.560 1.00 0.00 C ATOM 639 CD GLU A 45 6.583 -2.786 -4.232 1.00 0.00 C ATOM 640 OE1 GLU A 45 5.705 -2.958 -3.360 1.00 0.00 O ATOM 641 OE2 GLU A 45 7.131 -3.725 -4.846 1.00 0.00 O ATOM 0 H GLU A 45 4.100 -1.865 -4.718 1.00 0.00 H new ATOM 0 HA GLU A 45 5.275 0.735 -4.309 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.773 -1.507 -6.305 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.737 -0.045 -6.220 1.00 0.00 H new ATOM 0 HG2 GLU A 45 8.040 -1.368 -4.897 1.00 0.00 H new ATOM 0 HG3 GLU A 45 6.962 -0.762 -3.654 1.00 0.00 H new ATOM 648 N GLU A 46 4.520 2.110 -6.244 1.00 0.00 N ATOM 649 CA GLU A 46 3.926 2.969 -7.261 1.00 0.00 C ATOM 650 C GLU A 46 4.168 2.405 -8.659 1.00 0.00 C ATOM 651 O GLU A 46 3.304 2.489 -9.531 1.00 0.00 O ATOM 652 CB GLU A 46 4.500 4.384 -7.164 1.00 0.00 C ATOM 653 CG GLU A 46 4.057 5.300 -8.293 1.00 0.00 C ATOM 654 CD GLU A 46 4.972 5.224 -9.499 1.00 0.00 C ATOM 655 OE1 GLU A 46 4.730 4.368 -10.376 1.00 0.00 O ATOM 656 OE2 GLU A 46 5.931 6.021 -9.567 1.00 0.00 O ATOM 0 H GLU A 46 5.155 2.589 -5.605 1.00 0.00 H new ATOM 0 HA GLU A 46 2.851 3.008 -7.084 1.00 0.00 H new ATOM 0 HB2 GLU A 46 4.201 4.824 -6.212 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.588 4.326 -7.161 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.043 5.036 -8.594 1.00 0.00 H new ATOM 0 HG3 GLU A 46 4.024 6.327 -7.931 1.00 0.00 H new ATOM 663 N GLU A 47 5.350 1.832 -8.862 1.00 0.00 N ATOM 664 CA GLU A 47 5.706 1.256 -10.154 1.00 0.00 C ATOM 665 C GLU A 47 4.807 0.069 -10.487 1.00 0.00 C ATOM 666 O GLU A 47 4.601 -0.259 -11.654 1.00 0.00 O ATOM 667 CB GLU A 47 7.171 0.815 -10.154 1.00 0.00 C ATOM 668 CG GLU A 47 7.485 -0.256 -9.123 1.00 0.00 C ATOM 669 CD GLU A 47 8.628 -1.158 -9.547 1.00 0.00 C ATOM 670 OE1 GLU A 47 8.863 -1.285 -10.767 1.00 0.00 O ATOM 671 OE2 GLU A 47 9.287 -1.737 -8.658 1.00 0.00 O ATOM 0 H GLU A 47 6.076 1.754 -8.150 1.00 0.00 H new ATOM 0 HA GLU A 47 5.564 2.022 -10.916 1.00 0.00 H new ATOM 0 HB2 GLU A 47 7.429 0.440 -11.145 1.00 0.00 H new ATOM 0 HB3 GLU A 47 7.803 1.683 -9.967 1.00 0.00 H new ATOM 0 HG2 GLU A 47 7.736 0.220 -8.175 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.595 -0.861 -8.950 1.00 0.00 H new ATOM 678 N ASN A 48 4.274 -0.572 -9.451 1.00 0.00 N ATOM 679 CA ASN A 48 3.397 -1.723 -9.632 1.00 0.00 C ATOM 680 C ASN A 48 1.937 -1.288 -9.709 1.00 0.00 C ATOM 681 O ASN A 48 1.112 -1.954 -10.334 1.00 0.00 O ATOM 682 CB ASN A 48 3.585 -2.719 -8.486 1.00 0.00 C ATOM 683 CG ASN A 48 4.920 -3.435 -8.555 1.00 0.00 C ATOM 684 OD1 ASN A 48 5.499 -3.590 -9.631 1.00 0.00 O ATOM 685 ND2 ASN A 48 5.415 -3.876 -7.404 1.00 0.00 N ATOM 0 H ASN A 48 4.434 -0.313 -8.477 1.00 0.00 H new ATOM 0 HA ASN A 48 3.663 -2.207 -10.572 1.00 0.00 H new ATOM 0 HB2 ASN A 48 3.507 -2.193 -7.535 1.00 0.00 H new ATOM 0 HB3 ASN A 48 2.780 -3.454 -8.511 1.00 0.00 H new ATOM 0 HD21 ASN A 48 6.310 -4.366 -7.388 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.900 -3.725 -6.536 1.00 0.00 H new ATOM 692 N ALA A 49 1.625 -0.165 -9.070 1.00 0.00 N ATOM 693 CA ALA A 49 0.266 0.360 -9.068 1.00 0.00 C ATOM 694 C ALA A 49 -0.284 0.467 -10.486 1.00 0.00 C ATOM 695 O ALA A 49 -1.435 0.115 -10.745 1.00 0.00 O ATOM 696 CB ALA A 49 0.226 1.717 -8.381 1.00 0.00 C ATOM 0 H ALA A 49 2.296 0.398 -8.547 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.365 -0.335 -8.514 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.795 2.098 -8.387 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.569 1.614 -7.352 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.876 2.413 -8.912 1.00 0.00 H new ATOM 702 N VAL A 50 0.546 0.956 -11.402 1.00 0.00 N ATOM 703 CA VAL A 50 0.143 1.108 -12.795 1.00 0.00 C ATOM 704 C VAL A 50 -0.359 -0.211 -13.370 1.00 0.00 C ATOM 705 O VAL A 50 -0.967 -0.243 -14.440 1.00 0.00 O ATOM 706 CB VAL A 50 1.307 1.623 -13.663 1.00 0.00 C ATOM 707 CG1 VAL A 50 2.486 0.663 -13.600 1.00 0.00 C ATOM 708 CG2 VAL A 50 0.851 1.826 -15.100 1.00 0.00 C ATOM 0 H VAL A 50 1.501 1.254 -11.204 1.00 0.00 H new ATOM 0 HA VAL A 50 -0.665 1.839 -12.812 1.00 0.00 H new ATOM 0 HB VAL A 50 1.632 2.586 -13.269 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.298 1.043 -14.219 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.827 0.573 -12.569 1.00 0.00 H new ATOM 0 HG13 VAL A 50 2.178 -0.316 -13.967 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.686 2.190 -15.699 1.00 0.00 H new ATOM 0 HG22 VAL A 50 0.498 0.878 -15.507 1.00 0.00 H new ATOM 0 HG23 VAL A 50 0.041 2.555 -15.125 1.00 0.00 H new ATOM 718 N ASP A 51 -0.102 -1.299 -12.652 1.00 0.00 N ATOM 719 CA ASP A 51 -0.530 -2.623 -13.089 1.00 0.00 C ATOM 720 C ASP A 51 -1.763 -3.078 -12.315 1.00 0.00 C ATOM 721 O ASP A 51 -2.471 -3.992 -12.739 1.00 0.00 O ATOM 722 CB ASP A 51 0.603 -3.634 -12.907 1.00 0.00 C ATOM 723 CG ASP A 51 1.622 -3.569 -14.028 1.00 0.00 C ATOM 724 OD1 ASP A 51 1.715 -2.512 -14.686 1.00 0.00 O ATOM 725 OD2 ASP A 51 2.328 -4.576 -14.247 1.00 0.00 O ATOM 0 H ASP A 51 0.401 -1.290 -11.765 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.788 -2.564 -14.146 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.102 -3.449 -11.955 1.00 0.00 H new ATOM 0 HB3 ASP A 51 0.185 -4.639 -12.858 1.00 0.00 H new ATOM 730 N ILE A 52 -2.014 -2.436 -11.180 1.00 0.00 N ATOM 731 CA ILE A 52 -3.162 -2.775 -10.348 1.00 0.00 C ATOM 732 C ILE A 52 -4.412 -2.033 -10.807 1.00 0.00 C ATOM 733 O ILE A 52 -4.616 -0.868 -10.465 1.00 0.00 O ATOM 734 CB ILE A 52 -2.899 -2.448 -8.866 1.00 0.00 C ATOM 735 CG1 ILE A 52 -1.661 -3.196 -8.367 1.00 0.00 C ATOM 736 CG2 ILE A 52 -4.115 -2.802 -8.022 1.00 0.00 C ATOM 737 CD1 ILE A 52 -1.137 -2.683 -7.044 1.00 0.00 C ATOM 0 H ILE A 52 -1.438 -1.678 -10.815 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.321 -3.848 -10.452 1.00 0.00 H new ATOM 0 HB ILE A 52 -2.715 -1.378 -8.773 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -1.902 -4.254 -8.267 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.873 -3.117 -9.116 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -3.914 -2.565 -6.977 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -4.976 -2.228 -8.365 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.327 -3.867 -8.118 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.259 -3.260 -6.752 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.864 -1.632 -7.143 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -1.909 -2.787 -6.282 1.00 0.00 H new ATOM 749 N ASP A 53 -5.247 -2.715 -11.582 1.00 0.00 N ATOM 750 CA ASP A 53 -6.480 -2.122 -12.086 1.00 0.00 C ATOM 751 C ASP A 53 -7.422 -1.769 -10.940 1.00 0.00 C ATOM 752 O ASP A 53 -8.024 -0.695 -10.926 1.00 0.00 O ATOM 753 CB ASP A 53 -7.173 -3.081 -13.056 1.00 0.00 C ATOM 754 CG ASP A 53 -7.955 -2.352 -14.131 1.00 0.00 C ATOM 755 OD1 ASP A 53 -7.619 -1.184 -14.421 1.00 0.00 O ATOM 756 OD2 ASP A 53 -8.903 -2.949 -14.683 1.00 0.00 O ATOM 0 H ASP A 53 -5.093 -3.680 -11.875 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.223 -1.205 -12.616 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -6.426 -3.721 -13.525 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.847 -3.732 -12.499 1.00 0.00 H new ATOM 761 N ILE A 54 -7.546 -2.681 -9.981 1.00 0.00 N ATOM 762 CA ILE A 54 -8.415 -2.466 -8.830 1.00 0.00 C ATOM 763 C ILE A 54 -7.718 -2.864 -7.533 1.00 0.00 C ATOM 764 O ILE A 54 -7.810 -4.011 -7.094 1.00 0.00 O ATOM 765 CB ILE A 54 -9.728 -3.260 -8.960 1.00 0.00 C ATOM 766 CG1 ILE A 54 -10.420 -2.931 -10.284 1.00 0.00 C ATOM 767 CG2 ILE A 54 -10.647 -2.958 -7.786 1.00 0.00 C ATOM 768 CD1 ILE A 54 -11.781 -3.573 -10.430 1.00 0.00 C ATOM 0 H ILE A 54 -7.056 -3.576 -9.978 1.00 0.00 H new ATOM 0 HA ILE A 54 -8.646 -1.401 -8.803 1.00 0.00 H new ATOM 0 HB ILE A 54 -9.494 -4.325 -8.949 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -10.526 -1.850 -10.370 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -9.784 -3.255 -11.108 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -11.571 -3.526 -7.892 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -10.153 -3.238 -6.856 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -10.876 -1.893 -7.768 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -12.213 -3.296 -11.392 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -11.680 -4.657 -10.376 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -12.433 -3.229 -9.627 1.00 0.00 H new ATOM 780 N TYR A 55 -7.024 -1.910 -6.924 1.00 0.00 N ATOM 781 CA TYR A 55 -6.311 -2.161 -5.677 1.00 0.00 C ATOM 782 C TYR A 55 -7.280 -2.554 -4.565 1.00 0.00 C ATOM 783 O TYR A 55 -8.393 -2.033 -4.482 1.00 0.00 O ATOM 784 CB TYR A 55 -5.516 -0.922 -5.261 1.00 0.00 C ATOM 785 CG TYR A 55 -5.163 -0.895 -3.791 1.00 0.00 C ATOM 786 CD1 TYR A 55 -4.553 -1.984 -3.182 1.00 0.00 C ATOM 787 CD2 TYR A 55 -5.438 0.222 -3.012 1.00 0.00 C ATOM 788 CE1 TYR A 55 -4.229 -1.964 -1.840 1.00 0.00 C ATOM 789 CE2 TYR A 55 -5.116 0.252 -1.668 1.00 0.00 C ATOM 790 CZ TYR A 55 -4.513 -0.843 -1.087 1.00 0.00 C ATOM 791 OH TYR A 55 -4.191 -0.818 0.251 1.00 0.00 O ATOM 0 H TYR A 55 -6.940 -0.955 -7.273 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.621 -2.988 -5.843 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -4.598 -0.876 -5.847 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -6.095 -0.031 -5.504 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -4.328 -2.862 -3.769 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.911 1.081 -3.464 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.756 -2.820 -1.382 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -5.336 1.128 -1.076 1.00 0.00 H new ATOM 0 HH TYR A 55 -4.835 -0.258 0.732 1.00 0.00 H new ATOM 801 N HIS A 56 -6.848 -3.477 -3.712 1.00 0.00 N ATOM 802 CA HIS A 56 -7.675 -3.940 -2.604 1.00 0.00 C ATOM 803 C HIS A 56 -6.990 -3.676 -1.267 1.00 0.00 C ATOM 804 O HIS A 56 -5.950 -4.262 -0.964 1.00 0.00 O ATOM 805 CB HIS A 56 -7.974 -5.433 -2.751 1.00 0.00 C ATOM 806 CG HIS A 56 -9.141 -5.725 -3.643 1.00 0.00 C ATOM 807 ND1 HIS A 56 -9.712 -6.975 -3.750 1.00 0.00 N ATOM 808 CD2 HIS A 56 -9.845 -4.919 -4.472 1.00 0.00 C ATOM 809 CE1 HIS A 56 -10.716 -6.927 -4.607 1.00 0.00 C ATOM 810 NE2 HIS A 56 -10.818 -5.690 -5.059 1.00 0.00 N ATOM 0 H HIS A 56 -5.930 -3.919 -3.767 1.00 0.00 H new ATOM 0 HA HIS A 56 -8.613 -3.385 -2.627 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -7.091 -5.935 -3.146 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -8.166 -5.855 -1.765 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -9.673 -3.866 -4.640 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -11.346 -7.757 -4.890 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -11.508 -5.361 -5.735 1.00 0.00 H new ATOM 819 N CYS A 57 -7.578 -2.790 -0.470 1.00 0.00 N ATOM 820 CA CYS A 57 -7.024 -2.447 0.834 1.00 0.00 C ATOM 821 C CYS A 57 -6.736 -3.703 1.650 1.00 0.00 C ATOM 822 O CYS A 57 -7.310 -4.768 1.421 1.00 0.00 O ATOM 823 CB CYS A 57 -7.990 -1.539 1.598 1.00 0.00 C ATOM 824 SG CYS A 57 -9.428 -2.408 2.301 1.00 0.00 S ATOM 0 H CYS A 57 -8.439 -2.296 -0.705 1.00 0.00 H new ATOM 0 HA CYS A 57 -6.086 -1.916 0.675 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -7.447 -1.046 2.404 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -8.344 -0.757 0.927 1.00 0.00 H new ATOM 0 HG CYS A 57 -10.037 -3.069 1.362 1.00 0.00 H new ATOM 829 N PRO A 58 -5.825 -3.578 2.627 1.00 0.00 N ATOM 830 CA PRO A 58 -5.439 -4.693 3.497 1.00 0.00 C ATOM 831 C PRO A 58 -6.556 -5.092 4.456 1.00 0.00 C ATOM 832 O PRO A 58 -6.352 -5.907 5.356 1.00 0.00 O ATOM 833 CB PRO A 58 -4.241 -4.139 4.273 1.00 0.00 C ATOM 834 CG PRO A 58 -4.434 -2.662 4.264 1.00 0.00 C ATOM 835 CD PRO A 58 -5.101 -2.339 2.956 1.00 0.00 C ATOM 0 HA PRO A 58 -5.215 -5.596 2.929 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -4.214 -4.529 5.291 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -3.300 -4.418 3.800 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -5.050 -2.344 5.105 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -3.480 -2.143 4.354 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -5.779 -1.490 3.049 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -4.373 -2.083 2.186 1.00 0.00 H new ATOM 843 N ASP A 59 -7.735 -4.513 4.258 1.00 0.00 N ATOM 844 CA ASP A 59 -8.885 -4.809 5.104 1.00 0.00 C ATOM 845 C ASP A 59 -9.933 -5.609 4.337 1.00 0.00 C ATOM 846 O ASP A 59 -10.735 -6.332 4.930 1.00 0.00 O ATOM 847 CB ASP A 59 -9.502 -3.514 5.635 1.00 0.00 C ATOM 848 CG ASP A 59 -10.115 -3.687 7.011 1.00 0.00 C ATOM 849 OD1 ASP A 59 -9.367 -4.014 7.956 1.00 0.00 O ATOM 850 OD2 ASP A 59 -11.342 -3.495 7.143 1.00 0.00 O ATOM 0 H ASP A 59 -7.919 -3.835 3.518 1.00 0.00 H new ATOM 0 HA ASP A 59 -8.540 -5.410 5.946 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -8.736 -2.740 5.676 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -10.267 -3.168 4.940 1.00 0.00 H new ATOM 855 N CYS A 60 -9.921 -5.475 3.015 1.00 0.00 N ATOM 856 CA CYS A 60 -10.870 -6.184 2.165 1.00 0.00 C ATOM 857 C CYS A 60 -10.269 -7.487 1.647 1.00 0.00 C ATOM 858 O CYS A 60 -10.983 -8.461 1.412 1.00 0.00 O ATOM 859 CB CYS A 60 -11.292 -5.301 0.990 1.00 0.00 C ATOM 860 SG CYS A 60 -12.191 -3.793 1.477 1.00 0.00 S ATOM 0 H CYS A 60 -9.264 -4.881 2.509 1.00 0.00 H new ATOM 0 HA CYS A 60 -11.748 -6.423 2.765 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -10.404 -5.015 0.427 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -11.921 -5.885 0.318 1.00 0.00 H new ATOM 0 HG CYS A 60 -11.414 -3.037 2.194 1.00 0.00 H new ATOM 865 N GLU A 61 -8.951 -7.496 1.471 1.00 0.00 N ATOM 866 CA GLU A 61 -8.255 -8.679 0.980 1.00 0.00 C ATOM 867 C GLU A 61 -8.492 -9.872 1.902 1.00 0.00 C ATOM 868 O GLU A 61 -8.299 -11.022 1.508 1.00 0.00 O ATOM 869 CB GLU A 61 -6.754 -8.402 0.862 1.00 0.00 C ATOM 870 CG GLU A 61 -5.924 -9.649 0.610 1.00 0.00 C ATOM 871 CD GLU A 61 -4.433 -9.386 0.704 1.00 0.00 C ATOM 872 OE1 GLU A 61 -3.997 -8.292 0.289 1.00 0.00 O ATOM 873 OE2 GLU A 61 -3.703 -10.274 1.193 1.00 0.00 O ATOM 0 H GLU A 61 -8.345 -6.698 1.661 1.00 0.00 H new ATOM 0 HA GLU A 61 -8.652 -8.920 -0.006 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -6.586 -7.694 0.051 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -6.408 -7.924 1.779 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -6.200 -10.417 1.333 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -6.158 -10.043 -0.379 1.00 0.00 H new ATOM 880 N ALA A 62 -8.910 -9.588 3.131 1.00 0.00 N ATOM 881 CA ALA A 62 -9.175 -10.636 4.108 1.00 0.00 C ATOM 882 C ALA A 62 -10.504 -11.329 3.825 1.00 0.00 C ATOM 883 O ALA A 62 -10.855 -12.312 4.476 1.00 0.00 O ATOM 884 CB ALA A 62 -9.169 -10.059 5.516 1.00 0.00 C ATOM 0 H ALA A 62 -9.072 -8.641 3.473 1.00 0.00 H new ATOM 0 HA ALA A 62 -8.383 -11.380 4.028 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -9.368 -10.853 6.236 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.195 -9.617 5.724 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -9.940 -9.293 5.599 1.00 0.00 H new ATOM 890 N VAL A 63 -11.241 -10.808 2.848 1.00 0.00 N ATOM 891 CA VAL A 63 -12.531 -11.376 2.478 1.00 0.00 C ATOM 892 C VAL A 63 -12.652 -11.526 0.966 1.00 0.00 C ATOM 893 O VAL A 63 -12.987 -12.599 0.462 1.00 0.00 O ATOM 894 CB VAL A 63 -13.695 -10.508 2.992 1.00 0.00 C ATOM 895 CG1 VAL A 63 -15.024 -11.217 2.780 1.00 0.00 C ATOM 896 CG2 VAL A 63 -13.494 -10.162 4.459 1.00 0.00 C ATOM 0 H VAL A 63 -10.966 -9.994 2.299 1.00 0.00 H new ATOM 0 HA VAL A 63 -12.589 -12.360 2.943 1.00 0.00 H new ATOM 0 HB VAL A 63 -13.711 -9.579 2.422 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -15.835 -10.589 3.149 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -15.169 -11.408 1.717 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -15.022 -12.163 3.322 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -14.326 -9.548 4.805 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -13.450 -11.079 5.046 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -12.562 -9.610 4.578 1.00 0.00 H new ATOM 906 N PHE A 64 -12.377 -10.444 0.246 1.00 0.00 N ATOM 907 CA PHE A 64 -12.455 -10.455 -1.211 1.00 0.00 C ATOM 908 C PHE A 64 -11.271 -11.205 -1.813 1.00 0.00 C ATOM 909 O PHE A 64 -11.443 -12.080 -2.661 1.00 0.00 O ATOM 910 CB PHE A 64 -12.495 -9.023 -1.751 1.00 0.00 C ATOM 911 CG PHE A 64 -13.827 -8.352 -1.572 1.00 0.00 C ATOM 912 CD1 PHE A 64 -14.177 -7.790 -0.355 1.00 0.00 C ATOM 913 CD2 PHE A 64 -14.729 -8.284 -2.622 1.00 0.00 C ATOM 914 CE1 PHE A 64 -15.401 -7.171 -0.188 1.00 0.00 C ATOM 915 CE2 PHE A 64 -15.954 -7.666 -2.461 1.00 0.00 C ATOM 916 CZ PHE A 64 -16.292 -7.110 -1.242 1.00 0.00 C ATOM 0 H PHE A 64 -12.098 -9.548 0.647 1.00 0.00 H new ATOM 0 HA PHE A 64 -13.372 -10.970 -1.498 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -11.729 -8.432 -1.249 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -12.243 -9.036 -2.811 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -13.485 -7.836 0.473 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -14.471 -8.719 -3.576 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -15.661 -6.735 0.765 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -16.647 -7.617 -3.288 1.00 0.00 H new ATOM 0 HZ PHE A 64 -17.250 -6.629 -1.114 1.00 0.00 H new ATOM 926 N GLY A 65 -10.068 -10.855 -1.369 1.00 0.00 N ATOM 927 CA GLY A 65 -8.873 -11.504 -1.875 1.00 0.00 C ATOM 928 C GLY A 65 -7.843 -10.511 -2.377 1.00 0.00 C ATOM 929 O GLY A 65 -7.756 -9.380 -1.900 1.00 0.00 O ATOM 0 H GLY A 65 -9.900 -10.134 -0.668 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.432 -12.113 -1.086 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -9.146 -12.181 -2.685 1.00 0.00 H new ATOM 933 N PRO A 66 -7.036 -10.936 -3.361 1.00 0.00 N ATOM 934 CA PRO A 66 -5.991 -10.092 -3.948 1.00 0.00 C ATOM 935 C PRO A 66 -6.567 -8.950 -4.779 1.00 0.00 C ATOM 936 O PRO A 66 -7.773 -8.891 -5.018 1.00 0.00 O ATOM 937 CB PRO A 66 -5.211 -11.061 -4.839 1.00 0.00 C ATOM 938 CG PRO A 66 -6.187 -12.135 -5.177 1.00 0.00 C ATOM 939 CD PRO A 66 -7.083 -12.273 -3.977 1.00 0.00 C ATOM 0 HA PRO A 66 -5.381 -9.609 -3.185 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -4.843 -10.564 -5.737 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -4.342 -11.465 -4.319 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -6.762 -11.874 -6.065 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -5.676 -13.073 -5.392 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -8.098 -12.548 -4.263 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -6.724 -13.043 -3.294 1.00 0.00 H new ATOM 947 N SER A 67 -5.697 -8.046 -5.217 1.00 0.00 N ATOM 948 CA SER A 67 -6.120 -6.904 -6.019 1.00 0.00 C ATOM 949 C SER A 67 -6.120 -7.254 -7.504 1.00 0.00 C ATOM 950 O SER A 67 -5.227 -7.948 -7.990 1.00 0.00 O ATOM 951 CB SER A 67 -5.200 -5.708 -5.766 1.00 0.00 C ATOM 952 OG SER A 67 -3.848 -6.039 -6.029 1.00 0.00 O ATOM 0 H SER A 67 -4.695 -8.082 -5.030 1.00 0.00 H new ATOM 0 HA SER A 67 -7.136 -6.641 -5.725 1.00 0.00 H new ATOM 0 HB2 SER A 67 -5.502 -4.873 -6.398 1.00 0.00 H new ATOM 0 HB3 SER A 67 -5.302 -5.379 -4.732 1.00 0.00 H new ATOM 0 HG SER A 67 -3.281 -5.257 -5.861 1.00 0.00 H new ATOM 958 N ILE A 68 -7.129 -6.768 -8.219 1.00 0.00 N ATOM 959 CA ILE A 68 -7.247 -7.027 -9.649 1.00 0.00 C ATOM 960 C ILE A 68 -6.106 -6.373 -10.422 1.00 0.00 C ATOM 961 O ILE A 68 -5.523 -5.387 -9.971 1.00 0.00 O ATOM 962 CB ILE A 68 -8.589 -6.517 -10.205 1.00 0.00 C ATOM 963 CG1 ILE A 68 -9.736 -6.915 -9.275 1.00 0.00 C ATOM 964 CG2 ILE A 68 -8.822 -7.061 -11.607 1.00 0.00 C ATOM 965 CD1 ILE A 68 -9.785 -8.398 -8.977 1.00 0.00 C ATOM 0 H ILE A 68 -7.877 -6.193 -7.832 1.00 0.00 H new ATOM 0 HA ILE A 68 -7.198 -8.108 -9.779 1.00 0.00 H new ATOM 0 HB ILE A 68 -8.553 -5.429 -10.260 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -9.640 -6.367 -8.338 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -10.681 -6.612 -9.726 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -9.775 -6.692 -11.987 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -8.017 -6.731 -12.264 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -8.841 -8.150 -11.576 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -10.623 -8.608 -8.312 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -9.912 -8.952 -9.907 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -8.855 -8.704 -8.497 1.00 0.00 H new ATOM 977 N MET A 69 -5.796 -6.927 -11.589 1.00 0.00 N ATOM 978 CA MET A 69 -4.727 -6.395 -12.426 1.00 0.00 C ATOM 979 C MET A 69 -5.281 -5.871 -13.747 1.00 0.00 C ATOM 980 O MET A 69 -6.267 -6.392 -14.269 1.00 0.00 O ATOM 981 CB MET A 69 -3.674 -7.472 -12.693 1.00 0.00 C ATOM 982 CG MET A 69 -2.819 -7.801 -11.480 1.00 0.00 C ATOM 983 SD MET A 69 -1.282 -6.860 -11.439 1.00 0.00 S ATOM 984 CE MET A 69 -1.558 -5.822 -10.006 1.00 0.00 C ATOM 0 H MET A 69 -6.269 -7.743 -11.976 1.00 0.00 H new ATOM 0 HA MET A 69 -4.261 -5.566 -11.893 1.00 0.00 H new ATOM 0 HB2 MET A 69 -4.173 -8.380 -13.032 1.00 0.00 H new ATOM 0 HB3 MET A 69 -3.026 -7.142 -13.505 1.00 0.00 H new ATOM 0 HG2 MET A 69 -3.389 -7.599 -10.573 1.00 0.00 H new ATOM 0 HG3 MET A 69 -2.588 -8.866 -11.481 1.00 0.00 H new ATOM 0 HE1 MET A 69 -1.179 -4.819 -10.205 1.00 0.00 H new ATOM 0 HE2 MET A 69 -2.626 -5.771 -9.794 1.00 0.00 H new ATOM 0 HE3 MET A 69 -1.037 -6.243 -9.146 1.00 0.00 H new ATOM 994 N LYS A 70 -4.642 -4.837 -14.284 1.00 0.00 N ATOM 995 CA LYS A 70 -5.070 -4.242 -15.544 1.00 0.00 C ATOM 996 C LYS A 70 -4.838 -5.203 -16.706 1.00 0.00 C ATOM 997 O LYS A 70 -4.094 -6.175 -16.580 1.00 0.00 O ATOM 998 CB LYS A 70 -4.319 -2.932 -15.795 1.00 0.00 C ATOM 999 CG LYS A 70 -4.455 -1.928 -14.663 1.00 0.00 C ATOM 1000 CD LYS A 70 -4.072 -0.527 -15.112 1.00 0.00 C ATOM 1001 CE LYS A 70 -3.767 0.374 -13.926 1.00 0.00 C ATOM 1002 NZ LYS A 70 -3.463 1.768 -14.352 1.00 0.00 N ATOM 0 H LYS A 70 -3.825 -4.393 -13.865 1.00 0.00 H new ATOM 0 HA LYS A 70 -6.138 -4.034 -15.474 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -3.263 -3.152 -15.950 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -4.689 -2.481 -16.716 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -5.482 -1.926 -14.298 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -3.821 -2.230 -13.829 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -3.201 -0.578 -15.765 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -4.884 -0.097 -15.698 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -4.619 0.380 -13.246 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -2.919 -0.029 -13.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -3.261 2.351 -13.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -2.635 1.766 -14.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -4.281 2.162 -14.859 1.00 0.00 H new