USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 363 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 36 CYS SG : rot 111:sc= -0.222 USER MOD Set 1.2: A 38 HIS : no HD1:sc= 0.61 K(o=-2.4,f=-6) USER MOD Set 1.3: A 55 CYS SG : rot 45:sc= 0.459 USER MOD Set 1.4: A 58 CYS SG : rot -53:sc= -3.23! USER MOD Set 2.1: A 18 CYS SG : rot -169:sc= -2.87! USER MOD Set 2.2: A 21 CYS SG : rot -45:sc= 0.985 USER MOD Set 2.3: A 41 HIS : no HD1:sc= -4.86! C(o=-8!,f=-17!) USER MOD Set 2.4: A 44 CYS SG : rot 129:sc= -1.24 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 165:sc= -0.755 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.0312 K(o=-0.031,f=-0.57) USER MOD Single : A 37 ASN : amide:sc= -3.31! C(o=-3.3!,f=-2.5!) USER MOD Single : A 43 SER OG : rot -30:sc= 0.398 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 52 HIS : no HD1:sc= -0.659 X(o=-0.66,f=-0.73) USER MOD Single : A 54 SER OG : rot 180:sc= -0.178 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 143 N GLY A 13 2.457 -15.949 1.192 1.00 0.00 N ATOM 144 CA GLY A 13 1.354 -15.627 2.078 1.00 0.00 C ATOM 145 C GLY A 13 1.653 -15.966 3.525 1.00 0.00 C ATOM 146 O GLY A 13 0.789 -16.469 4.242 1.00 0.00 O ATOM 0 HA2 GLY A 13 1.126 -14.564 1.997 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.465 -16.170 1.758 1.00 0.00 H new ATOM 150 N SER A 14 2.880 -15.691 3.954 1.00 0.00 N ATOM 151 CA SER A 14 3.293 -15.976 5.323 1.00 0.00 C ATOM 152 C SER A 14 3.010 -14.786 6.234 1.00 0.00 C ATOM 153 O SER A 14 3.871 -13.933 6.447 1.00 0.00 O ATOM 154 CB SER A 14 4.782 -16.323 5.367 1.00 0.00 C ATOM 155 OG SER A 14 5.145 -16.851 6.632 1.00 0.00 O ATOM 0 H SER A 14 3.606 -15.271 3.373 1.00 0.00 H new ATOM 0 HA SER A 14 2.717 -16.830 5.680 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.013 -17.048 4.587 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.373 -15.431 5.158 1.00 0.00 H new ATOM 0 HG SER A 14 6.101 -17.066 6.634 1.00 0.00 H new ATOM 161 N GLY A 15 1.794 -14.735 6.770 1.00 0.00 N ATOM 162 CA GLY A 15 1.417 -13.646 7.652 1.00 0.00 C ATOM 163 C GLY A 15 1.823 -12.291 7.107 1.00 0.00 C ATOM 164 O GLY A 15 2.436 -11.488 7.812 1.00 0.00 O ATOM 0 H GLY A 15 1.064 -15.428 6.609 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.338 -13.664 7.806 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.880 -13.796 8.627 1.00 0.00 H new ATOM 168 N LEU A 16 1.483 -12.035 5.849 1.00 0.00 N ATOM 169 CA LEU A 16 1.817 -10.768 5.208 1.00 0.00 C ATOM 170 C LEU A 16 0.556 -9.976 4.876 1.00 0.00 C ATOM 171 O LEU A 16 0.631 -8.845 4.397 1.00 0.00 O ATOM 172 CB LEU A 16 2.627 -11.016 3.934 1.00 0.00 C ATOM 173 CG LEU A 16 2.205 -12.223 3.095 1.00 0.00 C ATOM 174 CD1 LEU A 16 0.710 -12.185 2.820 1.00 0.00 C ATOM 175 CD2 LEU A 16 2.988 -12.265 1.790 1.00 0.00 C ATOM 0 H LEU A 16 0.976 -12.688 5.252 1.00 0.00 H new ATOM 0 HA LEU A 16 2.418 -10.184 5.905 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.566 -10.125 3.309 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.674 -11.139 4.211 1.00 0.00 H new ATOM 0 HG LEU A 16 2.427 -13.129 3.659 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.428 -13.051 2.222 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.166 -12.203 3.764 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.463 -11.273 2.276 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.675 -13.130 1.206 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.797 -11.355 1.222 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.053 -12.340 2.007 1.00 0.00 H new ATOM 187 N GLU A 17 -0.600 -10.578 5.136 1.00 0.00 N ATOM 188 CA GLU A 17 -1.877 -9.927 4.866 1.00 0.00 C ATOM 189 C GLU A 17 -1.819 -8.445 5.225 1.00 0.00 C ATOM 190 O GLU A 17 -1.179 -8.056 6.203 1.00 0.00 O ATOM 191 CB GLU A 17 -2.999 -10.610 5.651 1.00 0.00 C ATOM 192 CG GLU A 17 -2.776 -10.612 7.154 1.00 0.00 C ATOM 193 CD GLU A 17 -4.074 -10.589 7.937 1.00 0.00 C ATOM 194 OE1 GLU A 17 -4.943 -11.446 7.671 1.00 0.00 O ATOM 195 OE2 GLU A 17 -4.221 -9.713 8.815 1.00 0.00 O ATOM 0 H GLU A 17 -0.679 -11.514 5.533 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.083 -10.017 3.799 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.942 -10.108 5.433 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.098 -11.639 5.306 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.205 -11.498 7.431 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.175 -9.746 7.429 1.00 0.00 H new ATOM 202 N CYS A 18 -2.491 -7.622 4.427 1.00 0.00 N ATOM 203 CA CYS A 18 -2.516 -6.183 4.658 1.00 0.00 C ATOM 204 C CYS A 18 -3.019 -5.867 6.063 1.00 0.00 C ATOM 205 O CYS A 18 -4.069 -6.342 6.495 1.00 0.00 O ATOM 206 CB CYS A 18 -3.404 -5.494 3.619 1.00 0.00 C ATOM 207 SG CYS A 18 -4.069 -3.887 4.159 1.00 0.00 S ATOM 0 H CYS A 18 -3.026 -7.928 3.614 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.498 -5.807 4.562 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.829 -5.349 2.704 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.235 -6.155 3.371 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.984 -3.493 3.324 1.00 0.00 H new ATOM 212 N PRO A 19 -2.253 -5.044 6.795 1.00 0.00 N ATOM 213 CA PRO A 19 -2.600 -4.645 8.162 1.00 0.00 C ATOM 214 C PRO A 19 -3.809 -3.716 8.204 1.00 0.00 C ATOM 215 O PRO A 19 -4.585 -3.733 9.160 1.00 0.00 O ATOM 216 CB PRO A 19 -1.346 -3.913 8.647 1.00 0.00 C ATOM 217 CG PRO A 19 -0.693 -3.416 7.404 1.00 0.00 C ATOM 218 CD PRO A 19 -0.988 -4.440 6.343 1.00 0.00 C ATOM 0 HA PRO A 19 -2.876 -5.500 8.779 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.601 -3.091 9.316 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.687 -4.581 9.201 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.084 -2.438 7.122 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.381 -3.301 7.547 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.090 -3.982 5.359 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.193 -5.182 6.268 1.00 0.00 H new ATOM 226 N VAL A 20 -3.964 -2.905 7.162 1.00 0.00 N ATOM 227 CA VAL A 20 -5.080 -1.970 7.080 1.00 0.00 C ATOM 228 C VAL A 20 -6.409 -2.680 7.307 1.00 0.00 C ATOM 229 O VAL A 20 -7.231 -2.241 8.112 1.00 0.00 O ATOM 230 CB VAL A 20 -5.116 -1.259 5.715 1.00 0.00 C ATOM 231 CG1 VAL A 20 -6.035 -0.047 5.768 1.00 0.00 C ATOM 232 CG2 VAL A 20 -3.713 -0.856 5.286 1.00 0.00 C ATOM 0 H VAL A 20 -3.331 -2.877 6.363 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.930 -1.228 7.864 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.512 -1.953 4.974 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.048 0.443 4.794 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.044 -0.367 6.027 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.672 0.652 6.521 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.758 -0.355 4.319 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.287 -0.179 6.026 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.088 -1.745 5.205 1.00 0.00 H new ATOM 242 N CYS A 21 -6.615 -3.781 6.592 1.00 0.00 N ATOM 243 CA CYS A 21 -7.846 -4.554 6.715 1.00 0.00 C ATOM 244 C CYS A 21 -7.587 -5.880 7.423 1.00 0.00 C ATOM 245 O CYS A 21 -8.508 -6.509 7.944 1.00 0.00 O ATOM 246 CB CYS A 21 -8.451 -4.811 5.333 1.00 0.00 C ATOM 247 SG CYS A 21 -7.259 -5.435 4.104 1.00 0.00 S ATOM 0 H CYS A 21 -5.946 -4.158 5.921 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.551 -3.975 7.312 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.264 -5.530 5.432 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.888 -3.884 4.961 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.157 -4.749 4.181 1.00 0.00 H new ATOM 252 N LYS A 22 -6.326 -6.300 7.439 1.00 0.00 N ATOM 253 CA LYS A 22 -5.944 -7.550 8.085 1.00 0.00 C ATOM 254 C LYS A 22 -6.598 -8.742 7.393 1.00 0.00 C ATOM 255 O LYS A 22 -7.041 -9.684 8.048 1.00 0.00 O ATOM 256 CB LYS A 22 -6.337 -7.526 9.563 1.00 0.00 C ATOM 257 CG LYS A 22 -5.840 -6.298 10.306 1.00 0.00 C ATOM 258 CD LYS A 22 -4.465 -6.530 10.910 1.00 0.00 C ATOM 259 CE LYS A 22 -3.928 -5.272 11.574 1.00 0.00 C ATOM 260 NZ LYS A 22 -3.017 -5.588 12.708 1.00 0.00 N ATOM 0 H LYS A 22 -5.551 -5.793 7.012 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.862 -7.655 8.005 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.423 -7.573 9.642 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.943 -8.418 10.049 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.800 -5.450 9.623 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.546 -6.039 11.095 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.520 -7.335 11.643 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.775 -6.855 10.131 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.395 -4.672 10.837 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.761 -4.668 11.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.673 -4.704 13.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.532 -6.139 13.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.209 -6.142 12.360 1.00 0.00 H new ATOM 274 N GLU A 23 -6.652 -8.693 6.066 1.00 0.00 N ATOM 275 CA GLU A 23 -7.252 -9.770 5.287 1.00 0.00 C ATOM 276 C GLU A 23 -6.176 -10.649 4.656 1.00 0.00 C ATOM 277 O GLU A 23 -5.805 -11.686 5.207 1.00 0.00 O ATOM 278 CB GLU A 23 -8.161 -9.197 4.197 1.00 0.00 C ATOM 279 CG GLU A 23 -9.394 -8.495 4.741 1.00 0.00 C ATOM 280 CD GLU A 23 -10.575 -9.433 4.901 1.00 0.00 C ATOM 281 OE1 GLU A 23 -10.631 -10.447 4.175 1.00 0.00 O ATOM 282 OE2 GLU A 23 -11.444 -9.151 5.753 1.00 0.00 O ATOM 0 H GLU A 23 -6.288 -7.920 5.508 1.00 0.00 H new ATOM 0 HA GLU A 23 -7.849 -10.383 5.962 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.590 -8.493 3.592 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.475 -10.005 3.536 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -9.157 -8.047 5.706 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -9.669 -7.681 4.071 1.00 0.00 H new ATOM 289 N ASP A 24 -5.680 -10.228 3.498 1.00 0.00 N ATOM 290 CA ASP A 24 -4.646 -10.976 2.791 1.00 0.00 C ATOM 291 C ASP A 24 -4.308 -10.310 1.461 1.00 0.00 C ATOM 292 O ASP A 24 -4.972 -9.362 1.042 1.00 0.00 O ATOM 293 CB ASP A 24 -5.101 -12.417 2.554 1.00 0.00 C ATOM 294 CG ASP A 24 -4.671 -13.350 3.668 1.00 0.00 C ATOM 295 OD1 ASP A 24 -3.457 -13.415 3.951 1.00 0.00 O ATOM 296 OD2 ASP A 24 -5.549 -14.017 4.256 1.00 0.00 O ATOM 0 H ASP A 24 -5.977 -9.373 3.028 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.749 -10.984 3.411 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.187 -12.442 2.462 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.693 -12.773 1.608 1.00 0.00 H new ATOM 301 N TYR A 25 -3.270 -10.813 0.801 1.00 0.00 N ATOM 302 CA TYR A 25 -2.841 -10.265 -0.480 1.00 0.00 C ATOM 303 C TYR A 25 -3.297 -11.154 -1.633 1.00 0.00 C ATOM 304 O TYR A 25 -4.023 -12.127 -1.431 1.00 0.00 O ATOM 305 CB TYR A 25 -1.319 -10.114 -0.509 1.00 0.00 C ATOM 306 CG TYR A 25 -0.805 -8.987 0.358 1.00 0.00 C ATOM 307 CD1 TYR A 25 -1.446 -7.754 0.381 1.00 0.00 C ATOM 308 CD2 TYR A 25 0.322 -9.154 1.154 1.00 0.00 C ATOM 309 CE1 TYR A 25 -0.980 -6.722 1.172 1.00 0.00 C ATOM 310 CE2 TYR A 25 0.794 -8.128 1.948 1.00 0.00 C ATOM 311 CZ TYR A 25 0.140 -6.913 1.954 1.00 0.00 C ATOM 312 OH TYR A 25 0.608 -5.888 2.743 1.00 0.00 O ATOM 0 H TYR A 25 -2.711 -11.599 1.132 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.300 -9.283 -0.599 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.863 -11.049 -0.183 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.999 -9.945 -1.537 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -2.323 -7.600 -0.230 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.838 -10.103 1.151 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.490 -5.770 1.178 1.00 0.00 H new ATOM 0 HE2 TYR A 25 1.671 -8.276 2.561 1.00 0.00 H new ATOM 0 HH TYR A 25 1.242 -6.244 3.400 1.00 0.00 H new ATOM 322 N ALA A 26 -2.866 -10.811 -2.842 1.00 0.00 N ATOM 323 CA ALA A 26 -3.227 -11.578 -4.028 1.00 0.00 C ATOM 324 C ALA A 26 -2.342 -11.206 -5.213 1.00 0.00 C ATOM 325 O ALA A 26 -2.160 -10.027 -5.520 1.00 0.00 O ATOM 326 CB ALA A 26 -4.693 -11.358 -4.372 1.00 0.00 C ATOM 0 H ALA A 26 -2.266 -10.007 -3.026 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.071 -12.634 -3.809 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.949 -11.936 -5.260 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.315 -11.680 -3.537 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.866 -10.300 -4.566 1.00 0.00 H new ATOM 332 N LEU A 27 -1.792 -12.219 -5.874 1.00 0.00 N ATOM 333 CA LEU A 27 -0.924 -11.999 -7.026 1.00 0.00 C ATOM 334 C LEU A 27 -1.417 -10.822 -7.862 1.00 0.00 C ATOM 335 O LEU A 27 -0.639 -9.944 -8.235 1.00 0.00 O ATOM 336 CB LEU A 27 -0.859 -13.260 -7.889 1.00 0.00 C ATOM 337 CG LEU A 27 -0.015 -14.409 -7.336 1.00 0.00 C ATOM 338 CD1 LEU A 27 -0.173 -15.651 -8.200 1.00 0.00 C ATOM 339 CD2 LEU A 27 1.448 -14.001 -7.248 1.00 0.00 C ATOM 0 H LEU A 27 -1.932 -13.200 -5.632 1.00 0.00 H new ATOM 0 HA LEU A 27 0.075 -11.766 -6.658 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.875 -13.623 -8.043 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.467 -12.986 -8.868 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.367 -14.643 -6.331 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.435 -16.458 -7.791 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.220 -15.955 -8.212 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.153 -15.431 -9.217 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.034 -14.831 -6.852 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.813 -13.740 -8.241 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.546 -13.140 -6.587 1.00 0.00 H new ATOM 351 N GLY A 28 -2.714 -10.809 -8.150 1.00 0.00 N ATOM 352 CA GLY A 28 -3.289 -9.734 -8.938 1.00 0.00 C ATOM 353 C GLY A 28 -3.522 -8.478 -8.122 1.00 0.00 C ATOM 354 O GLY A 28 -3.503 -7.370 -8.658 1.00 0.00 O ATOM 0 H GLY A 28 -3.378 -11.524 -7.852 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.626 -9.504 -9.772 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.235 -10.067 -9.365 1.00 0.00 H new ATOM 358 N GLU A 29 -3.743 -8.650 -6.823 1.00 0.00 N ATOM 359 CA GLU A 29 -3.984 -7.521 -5.933 1.00 0.00 C ATOM 360 C GLU A 29 -2.777 -6.587 -5.901 1.00 0.00 C ATOM 361 O GLU A 29 -1.684 -6.982 -5.497 1.00 0.00 O ATOM 362 CB GLU A 29 -4.298 -8.014 -4.519 1.00 0.00 C ATOM 363 CG GLU A 29 -5.776 -8.276 -4.281 1.00 0.00 C ATOM 364 CD GLU A 29 -6.060 -8.777 -2.878 1.00 0.00 C ATOM 365 OE1 GLU A 29 -5.291 -8.429 -1.957 1.00 0.00 O ATOM 366 OE2 GLU A 29 -7.051 -9.516 -2.701 1.00 0.00 O ATOM 0 H GLU A 29 -3.760 -9.560 -6.364 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.842 -6.967 -6.315 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.740 -8.931 -4.331 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -3.948 -7.274 -3.799 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.337 -7.358 -4.456 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.132 -9.010 -5.004 1.00 0.00 H new ATOM 373 N SER A 30 -2.984 -5.346 -6.330 1.00 0.00 N ATOM 374 CA SER A 30 -1.913 -4.357 -6.355 1.00 0.00 C ATOM 375 C SER A 30 -1.474 -3.997 -4.940 1.00 0.00 C ATOM 376 O SER A 30 -2.144 -3.233 -4.244 1.00 0.00 O ATOM 377 CB SER A 30 -2.370 -3.098 -7.095 1.00 0.00 C ATOM 378 OG SER A 30 -1.313 -2.161 -7.209 1.00 0.00 O ATOM 0 H SER A 30 -3.884 -5.002 -6.665 1.00 0.00 H new ATOM 0 HA SER A 30 -1.063 -4.791 -6.882 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.730 -3.367 -8.088 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.207 -2.644 -6.564 1.00 0.00 H new ATOM 0 HG SER A 30 -1.630 -1.366 -7.687 1.00 0.00 H new ATOM 384 N VAL A 31 -0.342 -4.553 -4.519 1.00 0.00 N ATOM 385 CA VAL A 31 0.190 -4.290 -3.187 1.00 0.00 C ATOM 386 C VAL A 31 1.292 -3.238 -3.233 1.00 0.00 C ATOM 387 O VAL A 31 2.010 -3.119 -4.226 1.00 0.00 O ATOM 388 CB VAL A 31 0.747 -5.573 -2.542 1.00 0.00 C ATOM 389 CG1 VAL A 31 -0.332 -6.275 -1.732 1.00 0.00 C ATOM 390 CG2 VAL A 31 1.314 -6.501 -3.606 1.00 0.00 C ATOM 0 H VAL A 31 0.224 -5.188 -5.081 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.638 -3.918 -2.583 1.00 0.00 H new ATOM 0 HB VAL A 31 1.555 -5.297 -1.865 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.080 -7.179 -1.284 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.687 -5.609 -0.945 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.163 -6.540 -2.386 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.703 -7.402 -3.133 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.527 -6.772 -4.310 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.119 -5.995 -4.139 1.00 0.00 H new ATOM 400 N ARG A 32 1.421 -2.477 -2.151 1.00 0.00 N ATOM 401 CA ARG A 32 2.436 -1.433 -2.067 1.00 0.00 C ATOM 402 C ARG A 32 3.347 -1.656 -0.864 1.00 0.00 C ATOM 403 O ARG A 32 2.879 -1.968 0.231 1.00 0.00 O ATOM 404 CB ARG A 32 1.776 -0.057 -1.973 1.00 0.00 C ATOM 405 CG ARG A 32 2.595 0.960 -1.195 1.00 0.00 C ATOM 406 CD ARG A 32 2.403 2.366 -1.742 1.00 0.00 C ATOM 407 NE ARG A 32 3.201 3.350 -1.015 1.00 0.00 N ATOM 408 CZ ARG A 32 3.517 4.544 -1.502 1.00 0.00 C ATOM 409 NH1 ARG A 32 3.103 4.902 -2.710 1.00 0.00 N ATOM 410 NH2 ARG A 32 4.247 5.385 -0.781 1.00 0.00 N ATOM 0 H ARG A 32 0.835 -2.564 -1.320 1.00 0.00 H new ATOM 0 HA ARG A 32 3.042 -1.476 -2.972 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.602 0.323 -2.980 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.800 -0.163 -1.500 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.306 0.935 -0.144 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.650 0.691 -1.242 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.677 2.385 -2.797 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.349 2.638 -1.681 1.00 0.00 H new ATOM 0 HE ARG A 32 3.534 3.106 -0.082 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.540 4.259 -3.267 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.347 5.820 -3.082 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.567 5.115 0.149 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.489 6.302 -1.157 1.00 0.00 H new ATOM 424 N GLN A 33 4.649 -1.493 -1.075 1.00 0.00 N ATOM 425 CA GLN A 33 5.625 -1.678 -0.008 1.00 0.00 C ATOM 426 C GLN A 33 6.113 -0.333 0.522 1.00 0.00 C ATOM 427 O GLN A 33 6.345 0.601 -0.246 1.00 0.00 O ATOM 428 CB GLN A 33 6.812 -2.502 -0.510 1.00 0.00 C ATOM 429 CG GLN A 33 7.751 -2.954 0.597 1.00 0.00 C ATOM 430 CD GLN A 33 8.360 -4.315 0.327 1.00 0.00 C ATOM 431 OE1 GLN A 33 8.457 -4.747 -0.822 1.00 0.00 O ATOM 432 NE2 GLN A 33 8.776 -4.999 1.386 1.00 0.00 N ATOM 0 H GLN A 33 5.052 -1.233 -1.975 1.00 0.00 H new ATOM 0 HA GLN A 33 5.138 -2.215 0.806 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.437 -3.379 -1.038 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.374 -1.911 -1.233 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.549 -2.220 0.714 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.206 -2.985 1.540 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.676 -4.603 2.321 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.196 -5.921 1.265 1.00 0.00 H new ATOM 441 N LEU A 34 6.265 -0.242 1.838 1.00 0.00 N ATOM 442 CA LEU A 34 6.726 0.989 2.472 1.00 0.00 C ATOM 443 C LEU A 34 8.224 0.931 2.750 1.00 0.00 C ATOM 444 O LEU A 34 8.832 -0.139 2.790 1.00 0.00 O ATOM 445 CB LEU A 34 5.962 1.231 3.775 1.00 0.00 C ATOM 446 CG LEU A 34 4.560 1.825 3.631 1.00 0.00 C ATOM 447 CD1 LEU A 34 4.030 2.274 4.984 1.00 0.00 C ATOM 448 CD2 LEU A 34 4.571 2.986 2.648 1.00 0.00 C ATOM 0 H LEU A 34 6.076 -1.005 2.487 1.00 0.00 H new ATOM 0 HA LEU A 34 6.535 1.815 1.787 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.880 0.283 4.306 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.555 1.897 4.402 1.00 0.00 H new ATOM 0 HG LEU A 34 3.897 1.053 3.242 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.032 2.694 4.862 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.984 1.419 5.659 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.694 3.031 5.402 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.565 3.396 2.558 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.248 3.761 3.008 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.908 2.634 1.673 1.00 0.00 H new ATOM 460 N PRO A 35 8.835 2.108 2.950 1.00 0.00 N ATOM 461 CA PRO A 35 10.270 2.217 3.231 1.00 0.00 C ATOM 462 C PRO A 35 10.632 1.684 4.613 1.00 0.00 C ATOM 463 O PRO A 35 11.775 1.802 5.056 1.00 0.00 O ATOM 464 CB PRO A 35 10.533 3.723 3.154 1.00 0.00 C ATOM 465 CG PRO A 35 9.219 4.353 3.465 1.00 0.00 C ATOM 466 CD PRO A 35 8.173 3.422 2.917 1.00 0.00 C ATOM 0 HA PRO A 35 10.867 1.629 2.534 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.298 4.028 3.868 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.887 4.013 2.165 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.096 4.489 4.539 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.141 5.340 3.008 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.268 3.432 3.525 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.879 3.699 1.904 1.00 0.00 H new ATOM 474 N CYS A 36 9.652 1.095 5.290 1.00 0.00 N ATOM 475 CA CYS A 36 9.867 0.542 6.622 1.00 0.00 C ATOM 476 C CYS A 36 9.719 -0.977 6.612 1.00 0.00 C ATOM 477 O CYS A 36 9.622 -1.608 7.663 1.00 0.00 O ATOM 478 CB CYS A 36 8.879 1.155 7.617 1.00 0.00 C ATOM 479 SG CYS A 36 7.150 1.155 7.043 1.00 0.00 S ATOM 0 H CYS A 36 8.701 0.988 4.938 1.00 0.00 H new ATOM 0 HA CYS A 36 10.883 0.788 6.930 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.939 0.606 8.557 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.181 2.181 7.827 1.00 0.00 H new ATOM 0 HG CYS A 36 6.458 0.312 7.750 1.00 0.00 H new ATOM 484 N ASN A 37 9.704 -1.556 5.415 1.00 0.00 N ATOM 485 CA ASN A 37 9.568 -3.000 5.267 1.00 0.00 C ATOM 486 C ASN A 37 8.140 -3.446 5.569 1.00 0.00 C ATOM 487 O ASN A 37 7.909 -4.575 6.004 1.00 0.00 O ATOM 488 CB ASN A 37 10.547 -3.723 6.194 1.00 0.00 C ATOM 489 CG ASN A 37 11.786 -2.899 6.482 1.00 0.00 C ATOM 490 OD1 ASN A 37 12.562 -2.588 5.579 1.00 0.00 O ATOM 491 ND2 ASN A 37 11.978 -2.541 7.747 1.00 0.00 N ATOM 0 H ASN A 37 9.784 -1.047 4.535 1.00 0.00 H new ATOM 0 HA ASN A 37 9.799 -3.258 4.233 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.046 -3.961 7.132 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.841 -4.670 5.740 1.00 0.00 H new ATOM 0 HD21 ASN A 37 12.795 -1.986 8.002 1.00 0.00 H new ATOM 0 HD22 ASN A 37 11.308 -2.821 8.464 1.00 0.00 H new ATOM 498 N HIS A 38 7.185 -2.552 5.335 1.00 0.00 N ATOM 499 CA HIS A 38 5.779 -2.853 5.580 1.00 0.00 C ATOM 500 C HIS A 38 4.959 -2.698 4.303 1.00 0.00 C ATOM 501 O HIS A 38 4.979 -1.645 3.664 1.00 0.00 O ATOM 502 CB HIS A 38 5.223 -1.938 6.672 1.00 0.00 C ATOM 503 CG HIS A 38 5.700 -2.288 8.047 1.00 0.00 C ATOM 504 ND1 HIS A 38 6.120 -1.345 8.961 1.00 0.00 N ATOM 505 CD2 HIS A 38 5.820 -3.487 8.664 1.00 0.00 C ATOM 506 CE1 HIS A 38 6.480 -1.948 10.080 1.00 0.00 C ATOM 507 NE2 HIS A 38 6.307 -3.249 9.926 1.00 0.00 N ATOM 0 H HIS A 38 7.359 -1.613 4.976 1.00 0.00 H new ATOM 0 HA HIS A 38 5.707 -3.889 5.913 1.00 0.00 H new ATOM 0 HB2 HIS A 38 5.504 -0.909 6.450 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.134 -1.982 6.652 1.00 0.00 H new ATOM 0 HD2 HIS A 38 5.578 -4.451 8.242 1.00 0.00 H new ATOM 0 HE1 HIS A 38 6.852 -1.461 10.969 1.00 0.00 H new ATOM 0 HE2 HIS A 38 6.503 -3.961 10.630 1.00 0.00 H new ATOM 515 N LEU A 39 4.239 -3.752 3.936 1.00 0.00 N ATOM 516 CA LEU A 39 3.412 -3.734 2.735 1.00 0.00 C ATOM 517 C LEU A 39 1.968 -3.377 3.073 1.00 0.00 C ATOM 518 O LEU A 39 1.534 -3.519 4.216 1.00 0.00 O ATOM 519 CB LEU A 39 3.464 -5.093 2.035 1.00 0.00 C ATOM 520 CG LEU A 39 4.664 -5.331 1.119 1.00 0.00 C ATOM 521 CD1 LEU A 39 5.010 -6.811 1.065 1.00 0.00 C ATOM 522 CD2 LEU A 39 4.384 -4.796 -0.278 1.00 0.00 C ATOM 0 H LEU A 39 4.211 -4.631 4.453 1.00 0.00 H new ATOM 0 HA LEU A 39 3.807 -2.972 2.063 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.454 -5.872 2.797 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.554 -5.211 1.446 1.00 0.00 H new ATOM 0 HG LEU A 39 5.520 -4.793 1.528 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.867 -6.961 0.408 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.255 -7.164 2.067 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.157 -7.370 0.682 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.249 -4.974 -0.916 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.515 -5.305 -0.695 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.187 -3.725 -0.225 1.00 0.00 H new ATOM 534 N PHE A 40 1.227 -2.917 2.070 1.00 0.00 N ATOM 535 CA PHE A 40 -0.169 -2.542 2.260 1.00 0.00 C ATOM 536 C PHE A 40 -0.909 -2.506 0.927 1.00 0.00 C ATOM 537 O PHE A 40 -0.348 -2.115 -0.098 1.00 0.00 O ATOM 538 CB PHE A 40 -0.264 -1.177 2.946 1.00 0.00 C ATOM 539 CG PHE A 40 0.569 -1.073 4.191 1.00 0.00 C ATOM 540 CD1 PHE A 40 1.939 -0.879 4.111 1.00 0.00 C ATOM 541 CD2 PHE A 40 -0.018 -1.169 5.443 1.00 0.00 C ATOM 542 CE1 PHE A 40 2.707 -0.784 5.256 1.00 0.00 C ATOM 543 CE2 PHE A 40 0.746 -1.074 6.591 1.00 0.00 C ATOM 544 CZ PHE A 40 2.110 -0.880 6.497 1.00 0.00 C ATOM 0 H PHE A 40 1.570 -2.795 1.117 1.00 0.00 H new ATOM 0 HA PHE A 40 -0.638 -3.294 2.895 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.048 -0.404 2.244 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.306 -0.977 3.198 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.412 -0.801 3.143 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.084 -1.320 5.522 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.774 -0.635 5.180 1.00 0.00 H new ATOM 0 HE2 PHE A 40 0.277 -1.151 7.561 1.00 0.00 H new ATOM 0 HZ PHE A 40 2.709 -0.804 7.393 1.00 0.00 H new ATOM 554 N HIS A 41 -2.173 -2.917 0.947 1.00 0.00 N ATOM 555 CA HIS A 41 -2.992 -2.933 -0.260 1.00 0.00 C ATOM 556 C HIS A 41 -2.964 -1.573 -0.953 1.00 0.00 C ATOM 557 O HIS A 41 -3.096 -0.534 -0.307 1.00 0.00 O ATOM 558 CB HIS A 41 -4.432 -3.315 0.080 1.00 0.00 C ATOM 559 CG HIS A 41 -4.617 -4.777 0.347 1.00 0.00 C ATOM 560 ND1 HIS A 41 -5.366 -5.262 1.398 1.00 0.00 N ATOM 561 CD2 HIS A 41 -4.145 -5.863 -0.309 1.00 0.00 C ATOM 562 CE1 HIS A 41 -5.345 -6.583 1.378 1.00 0.00 C ATOM 563 NE2 HIS A 41 -4.612 -6.973 0.352 1.00 0.00 N ATOM 0 H HIS A 41 -2.652 -3.243 1.786 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.578 -3.677 -0.940 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -4.752 -2.751 0.956 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.082 -3.019 -0.744 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -3.518 -5.858 -1.188 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -5.843 -7.233 2.082 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -4.423 -7.941 0.092 1.00 0.00 H new ATOM 571 N ASP A 42 -2.791 -1.589 -2.270 1.00 0.00 N ATOM 572 CA ASP A 42 -2.746 -0.358 -3.050 1.00 0.00 C ATOM 573 C ASP A 42 -4.052 0.419 -2.915 1.00 0.00 C ATOM 574 O ASP A 42 -4.156 1.560 -3.364 1.00 0.00 O ATOM 575 CB ASP A 42 -2.474 -0.672 -4.522 1.00 0.00 C ATOM 576 CG ASP A 42 -2.478 0.572 -5.389 1.00 0.00 C ATOM 577 OD1 ASP A 42 -1.868 1.581 -4.980 1.00 0.00 O ATOM 578 OD2 ASP A 42 -3.091 0.535 -6.477 1.00 0.00 O ATOM 0 H ASP A 42 -2.680 -2.441 -2.820 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.936 0.260 -2.663 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.509 -1.171 -4.612 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -3.228 -1.369 -4.887 1.00 0.00 H new ATOM 583 N SER A 43 -5.046 -0.208 -2.295 1.00 0.00 N ATOM 584 CA SER A 43 -6.347 0.422 -2.105 1.00 0.00 C ATOM 585 C SER A 43 -6.576 0.763 -0.636 1.00 0.00 C ATOM 586 O SER A 43 -7.560 1.414 -0.283 1.00 0.00 O ATOM 587 CB SER A 43 -7.461 -0.498 -2.607 1.00 0.00 C ATOM 588 OG SER A 43 -8.733 0.105 -2.442 1.00 0.00 O ATOM 0 H SER A 43 -4.975 -1.152 -1.916 1.00 0.00 H new ATOM 0 HA SER A 43 -6.363 1.347 -2.681 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.299 -0.730 -3.660 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.429 -1.443 -2.064 1.00 0.00 H new ATOM 0 HG SER A 43 -8.714 0.702 -1.665 1.00 0.00 H new ATOM 594 N CYS A 44 -5.661 0.317 0.218 1.00 0.00 N ATOM 595 CA CYS A 44 -5.762 0.573 1.650 1.00 0.00 C ATOM 596 C CYS A 44 -4.748 1.627 2.087 1.00 0.00 C ATOM 597 O CYS A 44 -5.019 2.430 2.980 1.00 0.00 O ATOM 598 CB CYS A 44 -5.540 -0.720 2.437 1.00 0.00 C ATOM 599 SG CYS A 44 -6.860 -1.958 2.220 1.00 0.00 S ATOM 0 H CYS A 44 -4.841 -0.224 -0.057 1.00 0.00 H new ATOM 0 HA CYS A 44 -6.764 0.950 1.857 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.590 -1.160 2.132 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -5.454 -0.478 3.496 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.332 -3.105 1.910 1.00 0.00 H new ATOM 604 N ILE A 45 -3.582 1.617 1.451 1.00 0.00 N ATOM 605 CA ILE A 45 -2.529 2.572 1.772 1.00 0.00 C ATOM 606 C ILE A 45 -2.716 3.876 1.004 1.00 0.00 C ATOM 607 O ILE A 45 -2.597 4.964 1.567 1.00 0.00 O ATOM 608 CB ILE A 45 -1.134 2.000 1.459 1.00 0.00 C ATOM 609 CG1 ILE A 45 -0.094 2.573 2.424 1.00 0.00 C ATOM 610 CG2 ILE A 45 -0.750 2.301 0.018 1.00 0.00 C ATOM 611 CD1 ILE A 45 -0.475 2.424 3.880 1.00 0.00 C ATOM 0 H ILE A 45 -3.342 0.958 0.710 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.599 2.770 2.842 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.164 0.918 1.589 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.861 2.076 2.254 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.053 3.630 2.201 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.238 1.891 -0.188 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -1.479 1.849 -0.655 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -0.734 3.380 -0.137 1.00 0.00 H new ATOM 0 HD11 ILE A 45 0.308 2.852 4.507 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -1.414 2.945 4.066 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -0.594 1.367 4.119 1.00 0.00 H new ATOM 623 N VAL A 46 -3.011 3.758 -0.287 1.00 0.00 N ATOM 624 CA VAL A 46 -3.218 4.927 -1.134 1.00 0.00 C ATOM 625 C VAL A 46 -4.053 5.983 -0.419 1.00 0.00 C ATOM 626 O VAL A 46 -3.633 7.127 -0.241 1.00 0.00 O ATOM 627 CB VAL A 46 -3.912 4.547 -2.455 1.00 0.00 C ATOM 628 CG1 VAL A 46 -4.807 5.681 -2.933 1.00 0.00 C ATOM 629 CG2 VAL A 46 -2.881 4.188 -3.514 1.00 0.00 C ATOM 0 H VAL A 46 -3.112 2.865 -0.769 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.232 5.336 -1.355 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.537 3.672 -2.278 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -5.289 5.395 -3.868 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.568 5.886 -2.180 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.206 6.576 -3.094 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.389 3.922 -4.441 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.228 5.043 -3.690 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.286 3.342 -3.171 1.00 0.00 H new ATOM 639 N PRO A 47 -5.265 5.593 0.003 1.00 0.00 N ATOM 640 CA PRO A 47 -6.185 6.491 0.707 1.00 0.00 C ATOM 641 C PRO A 47 -5.699 6.834 2.111 1.00 0.00 C ATOM 642 O PRO A 47 -6.194 7.771 2.737 1.00 0.00 O ATOM 643 CB PRO A 47 -7.485 5.686 0.773 1.00 0.00 C ATOM 644 CG PRO A 47 -7.054 4.262 0.700 1.00 0.00 C ATOM 645 CD PRO A 47 -5.830 4.245 -0.175 1.00 0.00 C ATOM 0 HA PRO A 47 -6.287 7.450 0.199 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.029 5.888 1.696 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.151 5.941 -0.052 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.830 3.871 1.692 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.842 3.636 0.281 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.127 3.471 0.132 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.084 4.050 -1.217 1.00 0.00 H new ATOM 653 N TRP A 48 -4.728 6.070 2.599 1.00 0.00 N ATOM 654 CA TRP A 48 -4.176 6.295 3.930 1.00 0.00 C ATOM 655 C TRP A 48 -3.107 7.382 3.899 1.00 0.00 C ATOM 656 O TRP A 48 -3.227 8.404 4.577 1.00 0.00 O ATOM 657 CB TRP A 48 -3.585 4.997 4.485 1.00 0.00 C ATOM 658 CG TRP A 48 -2.920 5.169 5.817 1.00 0.00 C ATOM 659 CD1 TRP A 48 -1.586 5.346 6.050 1.00 0.00 C ATOM 660 CD2 TRP A 48 -3.558 5.179 7.098 1.00 0.00 C ATOM 661 NE1 TRP A 48 -1.356 5.465 7.399 1.00 0.00 N ATOM 662 CE2 TRP A 48 -2.549 5.367 8.064 1.00 0.00 C ATOM 663 CE3 TRP A 48 -4.882 5.050 7.524 1.00 0.00 C ATOM 664 CZ2 TRP A 48 -2.826 5.427 9.427 1.00 0.00 C ATOM 665 CZ3 TRP A 48 -5.156 5.110 8.878 1.00 0.00 C ATOM 666 CH2 TRP A 48 -4.132 5.298 9.816 1.00 0.00 C ATOM 0 H TRP A 48 -4.307 5.290 2.094 1.00 0.00 H new ATOM 0 HA TRP A 48 -4.985 6.626 4.581 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.378 4.255 4.576 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.860 4.603 3.773 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -0.824 5.386 5.286 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -0.444 5.604 7.835 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -5.678 4.906 6.808 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -2.038 5.570 10.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -6.176 5.010 9.218 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -4.378 5.342 10.867 1.00 0.00 H new ATOM 677 N LEU A 49 -2.062 7.156 3.110 1.00 0.00 N ATOM 678 CA LEU A 49 -0.971 8.117 2.991 1.00 0.00 C ATOM 679 C LEU A 49 -1.494 9.483 2.556 1.00 0.00 C ATOM 680 O LEU A 49 -0.928 10.516 2.911 1.00 0.00 O ATOM 681 CB LEU A 49 0.071 7.615 1.991 1.00 0.00 C ATOM 682 CG LEU A 49 0.450 6.137 2.102 1.00 0.00 C ATOM 683 CD1 LEU A 49 1.485 5.772 1.050 1.00 0.00 C ATOM 684 CD2 LEU A 49 0.970 5.824 3.497 1.00 0.00 C ATOM 0 H LEU A 49 -1.947 6.316 2.543 1.00 0.00 H new ATOM 0 HA LEU A 49 -0.504 8.222 3.970 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.303 7.799 0.984 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.976 8.211 2.109 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.443 5.537 1.926 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.743 4.717 1.144 1.00 0.00 H new ATOM 0 HD12 LEU A 49 1.076 5.959 0.057 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.379 6.378 1.194 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.235 4.768 3.558 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.851 6.432 3.702 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.197 6.047 4.232 1.00 0.00 H new ATOM 696 N GLU A 50 -2.578 9.478 1.786 1.00 0.00 N ATOM 697 CA GLU A 50 -3.177 10.716 1.304 1.00 0.00 C ATOM 698 C GLU A 50 -3.855 11.473 2.443 1.00 0.00 C ATOM 699 O GLU A 50 -4.321 12.597 2.263 1.00 0.00 O ATOM 700 CB GLU A 50 -4.192 10.421 0.198 1.00 0.00 C ATOM 701 CG GLU A 50 -3.555 10.028 -1.124 1.00 0.00 C ATOM 702 CD GLU A 50 -3.278 11.222 -2.017 1.00 0.00 C ATOM 703 OE1 GLU A 50 -3.030 12.321 -1.477 1.00 0.00 O ATOM 704 OE2 GLU A 50 -3.310 11.059 -3.254 1.00 0.00 O ATOM 0 H GLU A 50 -3.058 8.631 1.483 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.381 11.341 0.899 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.852 9.618 0.527 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.815 11.302 0.044 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.621 9.500 -0.930 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.212 9.333 -1.647 1.00 0.00 H new ATOM 711 N GLN A 51 -3.905 10.846 3.614 1.00 0.00 N ATOM 712 CA GLN A 51 -4.526 11.459 4.781 1.00 0.00 C ATOM 713 C GLN A 51 -3.513 11.635 5.908 1.00 0.00 C ATOM 714 O GLN A 51 -3.489 12.667 6.579 1.00 0.00 O ATOM 715 CB GLN A 51 -5.702 10.609 5.265 1.00 0.00 C ATOM 716 CG GLN A 51 -7.018 10.944 4.581 1.00 0.00 C ATOM 717 CD GLN A 51 -7.803 12.011 5.318 1.00 0.00 C ATOM 718 OE1 GLN A 51 -8.264 11.796 6.440 1.00 0.00 O ATOM 719 NE2 GLN A 51 -7.959 13.171 4.691 1.00 0.00 N ATOM 0 H GLN A 51 -3.523 9.915 3.779 1.00 0.00 H new ATOM 0 HA GLN A 51 -4.893 12.443 4.490 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.472 9.557 5.097 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.817 10.742 6.341 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -6.819 11.282 3.564 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -7.623 10.041 4.504 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -7.560 13.306 3.762 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -8.478 13.927 5.138 1.00 0.00 H new ATOM 728 N HIS A 52 -2.679 10.620 6.110 1.00 0.00 N ATOM 729 CA HIS A 52 -1.663 10.663 7.156 1.00 0.00 C ATOM 730 C HIS A 52 -0.267 10.780 6.553 1.00 0.00 C ATOM 731 O HIS A 52 0.643 11.332 7.171 1.00 0.00 O ATOM 732 CB HIS A 52 -1.750 9.413 8.032 1.00 0.00 C ATOM 733 CG HIS A 52 -3.152 9.032 8.396 1.00 0.00 C ATOM 734 ND1 HIS A 52 -3.714 9.314 9.623 1.00 0.00 N ATOM 735 CD2 HIS A 52 -4.107 8.390 7.684 1.00 0.00 C ATOM 736 CE1 HIS A 52 -4.954 8.859 9.651 1.00 0.00 C ATOM 737 NE2 HIS A 52 -5.218 8.295 8.486 1.00 0.00 N ATOM 0 H HIS A 52 -2.686 9.759 5.564 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.848 11.543 7.772 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -1.280 8.580 7.509 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.179 9.579 8.945 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.013 8.021 6.673 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.636 8.935 10.485 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -6.103 7.860 8.225 1.00 0.00 H new ATOM 745 N ASP A 53 -0.105 10.256 5.343 1.00 0.00 N ATOM 746 CA ASP A 53 1.181 10.302 4.656 1.00 0.00 C ATOM 747 C ASP A 53 2.247 9.549 5.446 1.00 0.00 C ATOM 748 O ASP A 53 3.416 9.934 5.454 1.00 0.00 O ATOM 749 CB ASP A 53 1.617 11.752 4.440 1.00 0.00 C ATOM 750 CG ASP A 53 0.484 12.629 3.944 1.00 0.00 C ATOM 751 OD1 ASP A 53 -0.261 13.169 4.788 1.00 0.00 O ATOM 752 OD2 ASP A 53 0.343 12.775 2.712 1.00 0.00 O ATOM 0 H ASP A 53 -0.848 9.795 4.818 1.00 0.00 H new ATOM 0 HA ASP A 53 1.064 9.818 3.686 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.002 12.156 5.376 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.435 11.779 3.721 1.00 0.00 H new ATOM 757 N SER A 54 1.835 8.474 6.110 1.00 0.00 N ATOM 758 CA SER A 54 2.753 7.670 6.908 1.00 0.00 C ATOM 759 C SER A 54 2.292 6.217 6.967 1.00 0.00 C ATOM 760 O SER A 54 1.276 5.851 6.376 1.00 0.00 O ATOM 761 CB SER A 54 2.865 8.239 8.324 1.00 0.00 C ATOM 762 OG SER A 54 2.993 9.650 8.297 1.00 0.00 O ATOM 0 H SER A 54 0.871 8.140 6.111 1.00 0.00 H new ATOM 0 HA SER A 54 3.733 7.703 6.432 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.983 7.962 8.902 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.727 7.802 8.828 1.00 0.00 H new ATOM 0 HG SER A 54 3.061 9.990 9.214 1.00 0.00 H new ATOM 768 N CYS A 55 3.047 5.392 7.685 1.00 0.00 N ATOM 769 CA CYS A 55 2.718 3.978 7.823 1.00 0.00 C ATOM 770 C CYS A 55 1.617 3.774 8.860 1.00 0.00 C ATOM 771 O CYS A 55 1.719 4.213 10.006 1.00 0.00 O ATOM 772 CB CYS A 55 3.961 3.180 8.220 1.00 0.00 C ATOM 773 SG CYS A 55 3.683 1.384 8.348 1.00 0.00 S ATOM 0 H CYS A 55 3.891 5.679 8.181 1.00 0.00 H new ATOM 0 HA CYS A 55 2.356 3.619 6.859 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.747 3.364 7.487 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.326 3.549 9.178 1.00 0.00 H new ATOM 0 HG CYS A 55 3.000 0.976 7.320 1.00 0.00 H new ATOM 778 N PRO A 56 0.537 3.092 8.450 1.00 0.00 N ATOM 779 CA PRO A 56 -0.603 2.813 9.327 1.00 0.00 C ATOM 780 C PRO A 56 -0.261 1.807 10.420 1.00 0.00 C ATOM 781 O PRO A 56 -1.123 1.410 11.205 1.00 0.00 O ATOM 782 CB PRO A 56 -1.651 2.232 8.374 1.00 0.00 C ATOM 783 CG PRO A 56 -0.861 1.657 7.249 1.00 0.00 C ATOM 784 CD PRO A 56 0.347 2.540 7.098 1.00 0.00 C ATOM 0 HA PRO A 56 -0.937 3.705 9.857 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -2.254 1.468 8.866 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -2.337 3.002 8.023 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.569 0.629 7.463 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.447 1.637 6.330 1.00 0.00 H new ATOM 0 HD2 PRO A 56 1.219 1.975 6.768 1.00 0.00 H new ATOM 0 HD3 PRO A 56 0.180 3.327 6.362 1.00 0.00 H new ATOM 792 N VAL A 57 1.002 1.397 10.467 1.00 0.00 N ATOM 793 CA VAL A 57 1.459 0.438 11.466 1.00 0.00 C ATOM 794 C VAL A 57 2.518 1.052 12.374 1.00 0.00 C ATOM 795 O VAL A 57 2.266 1.318 13.549 1.00 0.00 O ATOM 796 CB VAL A 57 2.035 -0.829 10.805 1.00 0.00 C ATOM 797 CG1 VAL A 57 2.548 -1.796 11.861 1.00 0.00 C ATOM 798 CG2 VAL A 57 0.989 -1.493 9.924 1.00 0.00 C ATOM 0 H VAL A 57 1.728 1.714 9.824 1.00 0.00 H new ATOM 0 HA VAL A 57 0.589 0.164 12.063 1.00 0.00 H new ATOM 0 HB VAL A 57 2.875 -0.539 10.174 1.00 0.00 H new ATOM 0 HG11 VAL A 57 2.951 -2.685 11.375 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.332 -1.314 12.445 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.729 -2.083 12.520 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.413 -2.386 9.465 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.127 -1.771 10.530 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.676 -0.799 9.144 1.00 0.00 H new ATOM 808 N CYS A 58 3.706 1.274 11.821 1.00 0.00 N ATOM 809 CA CYS A 58 4.806 1.857 12.580 1.00 0.00 C ATOM 810 C CYS A 58 4.812 3.377 12.448 1.00 0.00 C ATOM 811 O CYS A 58 5.477 4.075 13.215 1.00 0.00 O ATOM 812 CB CYS A 58 6.143 1.287 12.100 1.00 0.00 C ATOM 813 SG CYS A 58 6.688 1.930 10.485 1.00 0.00 S ATOM 0 H CYS A 58 3.931 1.059 10.850 1.00 0.00 H new ATOM 0 HA CYS A 58 4.666 1.601 13.630 1.00 0.00 H new ATOM 0 HB2 CYS A 58 6.908 1.508 12.844 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.062 0.202 12.039 1.00 0.00 H new ATOM 0 HG CYS A 58 5.741 1.764 9.610 1.00 0.00 H new ATOM 818 N ARG A 59 4.067 3.884 11.471 1.00 0.00 N ATOM 819 CA ARG A 59 3.987 5.321 11.238 1.00 0.00 C ATOM 820 C ARG A 59 5.377 5.917 11.032 1.00 0.00 C ATOM 821 O ARG A 59 5.721 6.938 11.626 1.00 0.00 O ATOM 822 CB ARG A 59 3.294 6.012 12.414 1.00 0.00 C ATOM 823 CG ARG A 59 1.792 5.780 12.458 1.00 0.00 C ATOM 824 CD ARG A 59 1.455 4.433 13.076 1.00 0.00 C ATOM 825 NE ARG A 59 1.502 4.473 14.535 1.00 0.00 N ATOM 826 CZ ARG A 59 0.822 3.640 15.316 1.00 0.00 C ATOM 827 NH1 ARG A 59 0.047 2.707 14.780 1.00 0.00 N ATOM 828 NH2 ARG A 59 0.917 3.739 16.635 1.00 0.00 N ATOM 0 H ARG A 59 3.510 3.321 10.828 1.00 0.00 H new ATOM 0 HA ARG A 59 3.402 5.485 10.333 1.00 0.00 H new ATOM 0 HB2 ARG A 59 3.735 5.656 13.345 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.486 7.084 12.359 1.00 0.00 H new ATOM 0 HG2 ARG A 59 1.317 6.575 13.033 1.00 0.00 H new ATOM 0 HG3 ARG A 59 1.385 5.830 11.448 1.00 0.00 H new ATOM 0 HD2 ARG A 59 0.460 4.125 12.754 1.00 0.00 H new ATOM 0 HD3 ARG A 59 2.155 3.681 12.711 1.00 0.00 H new ATOM 0 HE ARG A 59 2.089 5.179 14.979 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.028 2.627 13.766 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -0.474 2.069 15.382 1.00 0.00 H new ATOM 0 HH21 ARG A 59 1.512 4.455 17.051 1.00 0.00 H new ATOM 0 HH22 ARG A 59 0.395 3.099 17.233 1.00 0.00 H new ATOM 842 N LYS A 60 6.172 5.271 10.186 1.00 0.00 N ATOM 843 CA LYS A 60 7.524 5.735 9.899 1.00 0.00 C ATOM 844 C LYS A 60 7.501 6.900 8.914 1.00 0.00 C ATOM 845 O LYS A 60 7.081 6.747 7.767 1.00 0.00 O ATOM 846 CB LYS A 60 8.369 4.591 9.334 1.00 0.00 C ATOM 847 CG LYS A 60 9.087 3.782 10.399 1.00 0.00 C ATOM 848 CD LYS A 60 10.476 4.331 10.676 1.00 0.00 C ATOM 849 CE LYS A 60 10.905 4.066 12.110 1.00 0.00 C ATOM 850 NZ LYS A 60 12.281 4.569 12.380 1.00 0.00 N ATOM 0 H LYS A 60 5.903 4.423 9.686 1.00 0.00 H new ATOM 0 HA LYS A 60 7.969 6.080 10.832 1.00 0.00 H new ATOM 0 HB2 LYS A 60 7.726 3.926 8.757 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.106 5.001 8.643 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.502 3.790 11.319 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.163 2.743 10.078 1.00 0.00 H new ATOM 0 HD2 LYS A 60 11.191 3.876 9.991 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.489 5.404 10.484 1.00 0.00 H new ATOM 0 HE2 LYS A 60 10.203 4.544 12.793 1.00 0.00 H new ATOM 0 HE3 LYS A 60 10.864 2.995 12.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 12.536 4.369 13.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 12.955 4.094 11.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 12.314 5.595 12.215 1.00 0.00 H new ATOM 864 N SER A 61 7.958 8.062 9.369 1.00 0.00 N ATOM 865 CA SER A 61 7.988 9.253 8.528 1.00 0.00 C ATOM 866 C SER A 61 8.448 8.909 7.115 1.00 0.00 C ATOM 867 O SER A 61 9.606 8.551 6.896 1.00 0.00 O ATOM 868 CB SER A 61 8.914 10.309 9.135 1.00 0.00 C ATOM 869 OG SER A 61 9.201 11.334 8.201 1.00 0.00 O ATOM 0 H SER A 61 8.312 8.204 10.315 1.00 0.00 H new ATOM 0 HA SER A 61 6.976 9.655 8.474 1.00 0.00 H new ATOM 0 HB2 SER A 61 8.447 10.740 10.021 1.00 0.00 H new ATOM 0 HB3 SER A 61 9.842 9.839 9.460 1.00 0.00 H new ATOM 0 HG SER A 61 9.793 11.997 8.614 1.00 0.00 H new ATOM 875 N LEU A 62 7.533 9.020 6.158 1.00 0.00 N ATOM 876 CA LEU A 62 7.843 8.721 4.765 1.00 0.00 C ATOM 877 C LEU A 62 8.318 9.972 4.032 1.00 0.00 C ATOM 878 O LEU A 62 8.022 10.164 2.852 1.00 0.00 O ATOM 879 CB LEU A 62 6.614 8.140 4.062 1.00 0.00 C ATOM 880 CG LEU A 62 5.850 7.060 4.829 1.00 0.00 C ATOM 881 CD1 LEU A 62 4.487 6.821 4.198 1.00 0.00 C ATOM 882 CD2 LEU A 62 6.654 5.768 4.873 1.00 0.00 C ATOM 0 H LEU A 62 6.570 9.315 6.322 1.00 0.00 H new ATOM 0 HA LEU A 62 8.647 7.985 4.747 1.00 0.00 H new ATOM 0 HB2 LEU A 62 5.926 8.957 3.842 1.00 0.00 H new ATOM 0 HB3 LEU A 62 6.930 7.723 3.106 1.00 0.00 H new ATOM 0 HG LEU A 62 5.698 7.405 5.852 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.958 6.049 4.757 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.909 7.745 4.219 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.616 6.497 3.165 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.095 5.010 5.423 1.00 0.00 H new ATOM 0 HD22 LEU A 62 6.837 5.418 3.857 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.607 5.949 5.371 1.00 0.00 H new