USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 331 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 Single : A 11 THR OG1 : rot 180:sc= -0.154! USER MOD Single : A 13 GLN : amide:sc= -7.21! C(o=-7.2!,f=-6.3!) USER MOD Single : A 15 ASN : amide:sc= -14! C(o=-14!,f=-11!) USER MOD Single : A 19 SER OG : rot 49:sc= 0.331 USER MOD Single : A 20 GLN : amide:sc= -0.18 K(o=-0.18,f=-1.8!) USER MOD Single : A 27 GLN : amide:sc= -1.88! K(o=-1.9!,f=-0.072) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 CYS SG : rot -21:sc= 0.0215 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 THR OG1 : rot 180:sc= -2.58! USER MOD Single : A 71 MET CE :methyl 172:sc= 0 (180deg=-0.0626) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -8.4! C(o=-8.4!,f=-17!) USER MOD Single : A 79 HIS : no HE2:sc= -26.8! C(o=-27!,f=-30!) USER MOD Single : A 80 THR OG1 : rot 173:sc= -2.61! USER MOD Single : A 83 HIS : no HD1:sc= -3.04! K(o=-3!,f=-1.6) USER MOD Single : A 84 CYS SG : rot 13:sc= 0.776 USER MOD ----------------------------------------------------------------- ATOM 123 N CYS A 10 -1.567 5.296 6.292 1.00 0.00 N ATOM 124 CA CYS A 10 -2.096 4.429 5.250 1.00 0.00 C ATOM 125 C CYS A 10 -3.593 4.210 5.434 1.00 0.00 C ATOM 126 O CYS A 10 -4.092 4.178 6.559 1.00 0.00 O ATOM 127 CB CYS A 10 -1.358 3.087 5.255 1.00 0.00 C ATOM 128 SG CYS A 10 -2.310 1.702 5.962 1.00 0.00 S ATOM 0 HA CYS A 10 -1.939 4.915 4.287 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.081 2.835 4.231 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.431 3.199 5.818 1.00 0.00 H new ATOM 133 N THR A 11 -4.301 4.054 4.323 1.00 0.00 N ATOM 134 CA THR A 11 -5.739 3.831 4.360 1.00 0.00 C ATOM 135 C THR A 11 -6.267 3.559 2.969 1.00 0.00 C ATOM 136 O THR A 11 -5.501 3.383 2.025 1.00 0.00 O ATOM 137 CB THR A 11 -6.464 5.034 4.956 1.00 0.00 C ATOM 138 OG1 THR A 11 -7.867 4.838 4.918 1.00 0.00 O ATOM 139 CG2 THR A 11 -6.166 6.330 4.234 1.00 0.00 C ATOM 0 H THR A 11 -3.902 4.078 3.385 1.00 0.00 H new ATOM 0 HA THR A 11 -5.925 2.963 4.992 1.00 0.00 H new ATOM 0 HB THR A 11 -6.100 5.114 5.980 1.00 0.00 H new ATOM 0 HG1 THR A 11 -8.317 5.618 5.305 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.713 7.145 4.708 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.097 6.535 4.281 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.474 6.245 3.192 1.00 0.00 H new ATOM 147 N LEU A 12 -7.580 3.529 2.848 1.00 0.00 N ATOM 148 CA LEU A 12 -8.213 3.277 1.570 1.00 0.00 C ATOM 149 C LEU A 12 -8.350 4.551 0.767 1.00 0.00 C ATOM 150 O LEU A 12 -8.731 5.597 1.293 1.00 0.00 O ATOM 151 CB LEU A 12 -9.583 2.655 1.773 1.00 0.00 C ATOM 152 CG LEU A 12 -9.562 1.222 2.277 1.00 0.00 C ATOM 153 CD1 LEU A 12 -8.735 1.129 3.546 1.00 0.00 C ATOM 154 CD2 LEU A 12 -10.980 0.739 2.519 1.00 0.00 C ATOM 0 H LEU A 12 -8.229 3.676 3.621 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.579 2.585 1.016 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -10.143 3.266 2.481 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.124 2.685 0.827 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.104 0.582 1.523 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.726 0.098 3.900 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.714 1.451 3.339 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.170 1.771 4.312 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.957 -0.289 2.880 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -11.459 1.375 3.264 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.544 0.784 1.587 1.00 0.00 H new ATOM 166 N GLN A 13 -8.049 4.452 -0.513 1.00 0.00 N ATOM 167 CA GLN A 13 -8.156 5.598 -1.396 1.00 0.00 C ATOM 168 C GLN A 13 -9.273 5.403 -2.393 1.00 0.00 C ATOM 169 O GLN A 13 -9.062 5.406 -3.604 1.00 0.00 O ATOM 170 CB GLN A 13 -6.860 5.842 -2.122 1.00 0.00 C ATOM 171 CG GLN A 13 -5.876 6.675 -1.321 1.00 0.00 C ATOM 172 CD GLN A 13 -4.708 7.168 -2.150 1.00 0.00 C ATOM 173 OE1 GLN A 13 -4.816 7.330 -3.365 1.00 0.00 O ATOM 174 NE2 GLN A 13 -3.581 7.405 -1.490 1.00 0.00 N ATOM 0 H GLN A 13 -7.730 3.594 -0.964 1.00 0.00 H new ATOM 0 HA GLN A 13 -8.380 6.470 -0.781 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.401 4.884 -2.366 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -7.069 6.345 -3.066 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -6.397 7.531 -0.892 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -5.499 6.081 -0.488 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.539 7.256 -0.482 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -2.757 7.736 -1.991 1.00 0.00 H new ATOM 183 N GLU A 14 -10.448 5.216 -1.841 1.00 0.00 N ATOM 184 CA GLU A 14 -11.668 4.992 -2.610 1.00 0.00 C ATOM 185 C GLU A 14 -11.400 4.972 -4.098 1.00 0.00 C ATOM 186 O GLU A 14 -10.875 5.923 -4.679 1.00 0.00 O ATOM 187 CB GLU A 14 -12.727 6.040 -2.302 1.00 0.00 C ATOM 188 CG GLU A 14 -14.103 5.688 -2.852 1.00 0.00 C ATOM 189 CD GLU A 14 -15.068 6.856 -2.797 1.00 0.00 C ATOM 190 OE1 GLU A 14 -15.337 7.353 -1.682 1.00 0.00 O ATOM 191 OE2 GLU A 14 -15.556 7.275 -3.868 1.00 0.00 O ATOM 0 H GLU A 14 -10.595 5.214 -0.832 1.00 0.00 H new ATOM 0 HA GLU A 14 -12.042 4.013 -2.309 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -12.797 6.168 -1.222 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -12.412 6.997 -2.717 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -14.003 5.352 -3.884 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -14.515 4.854 -2.284 1.00 0.00 H new ATOM 198 N ASN A 15 -11.777 3.871 -4.693 1.00 0.00 N ATOM 199 CA ASN A 15 -11.606 3.651 -6.113 1.00 0.00 C ATOM 200 C ASN A 15 -12.253 4.758 -6.937 1.00 0.00 C ATOM 201 O ASN A 15 -13.476 4.810 -7.074 1.00 0.00 O ATOM 202 CB ASN A 15 -12.198 2.311 -6.485 1.00 0.00 C ATOM 203 CG ASN A 15 -11.225 1.432 -7.225 1.00 0.00 C ATOM 204 OD1 ASN A 15 -10.062 1.786 -7.419 1.00 0.00 O ATOM 205 ND2 ASN A 15 -11.706 0.275 -7.638 1.00 0.00 N ATOM 0 H ASN A 15 -12.216 3.091 -4.204 1.00 0.00 H new ATOM 0 HA ASN A 15 -10.539 3.660 -6.335 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -12.528 1.800 -5.580 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -13.082 2.468 -7.103 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -11.105 -0.375 -8.145 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -12.678 0.031 -7.450 1.00 0.00 H new ATOM 212 N PRO A 16 -11.437 5.657 -7.504 1.00 0.00 N ATOM 213 CA PRO A 16 -11.923 6.767 -8.328 1.00 0.00 C ATOM 214 C PRO A 16 -12.431 6.290 -9.685 1.00 0.00 C ATOM 215 O PRO A 16 -12.530 7.068 -10.634 1.00 0.00 O ATOM 216 CB PRO A 16 -10.687 7.666 -8.504 1.00 0.00 C ATOM 217 CG PRO A 16 -9.647 7.117 -7.579 1.00 0.00 C ATOM 218 CD PRO A 16 -9.976 5.665 -7.394 1.00 0.00 C ATOM 0 HA PRO A 16 -12.766 7.278 -7.864 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.338 7.653 -9.537 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.920 8.702 -8.260 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -8.649 7.239 -7.999 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -9.658 7.643 -6.625 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.508 5.042 -8.156 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.639 5.292 -6.427 1.00 0.00 H new ATOM 226 N PHE A 17 -12.751 5.003 -9.765 1.00 0.00 N ATOM 227 CA PHE A 17 -13.248 4.402 -10.993 1.00 0.00 C ATOM 228 C PHE A 17 -14.553 3.666 -10.732 1.00 0.00 C ATOM 229 O PHE A 17 -15.571 3.911 -11.379 1.00 0.00 O ATOM 230 CB PHE A 17 -12.224 3.410 -11.540 1.00 0.00 C ATOM 231 CG PHE A 17 -12.666 2.745 -12.810 1.00 0.00 C ATOM 232 CD1 PHE A 17 -13.382 3.451 -13.762 1.00 0.00 C ATOM 233 CD2 PHE A 17 -12.371 1.413 -13.048 1.00 0.00 C ATOM 234 CE1 PHE A 17 -13.796 2.842 -14.930 1.00 0.00 C ATOM 235 CE2 PHE A 17 -12.782 0.798 -14.215 1.00 0.00 C ATOM 236 CZ PHE A 17 -13.496 1.513 -15.157 1.00 0.00 C ATOM 0 H PHE A 17 -12.673 4.352 -8.984 1.00 0.00 H new ATOM 0 HA PHE A 17 -13.418 5.197 -11.719 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.283 3.930 -11.718 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -12.029 2.647 -10.787 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -13.619 4.490 -13.589 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -11.814 0.849 -12.314 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -14.353 3.404 -15.665 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -12.545 -0.241 -14.391 1.00 0.00 H new ATOM 0 HZ PHE A 17 -13.819 1.034 -16.069 1.00 0.00 H new ATOM 246 N PHE A 18 -14.490 2.752 -9.778 1.00 0.00 N ATOM 247 CA PHE A 18 -15.630 1.935 -9.393 1.00 0.00 C ATOM 248 C PHE A 18 -16.646 2.741 -8.590 1.00 0.00 C ATOM 249 O PHE A 18 -17.799 2.335 -8.441 1.00 0.00 O ATOM 250 CB PHE A 18 -15.131 0.763 -8.554 1.00 0.00 C ATOM 251 CG PHE A 18 -15.873 -0.521 -8.775 1.00 0.00 C ATOM 252 CD1 PHE A 18 -17.158 -0.690 -8.290 1.00 0.00 C ATOM 253 CD2 PHE A 18 -15.274 -1.565 -9.456 1.00 0.00 C ATOM 254 CE1 PHE A 18 -17.836 -1.880 -8.484 1.00 0.00 C ATOM 255 CE2 PHE A 18 -15.945 -2.756 -9.656 1.00 0.00 C ATOM 256 CZ PHE A 18 -17.229 -2.914 -9.169 1.00 0.00 C ATOM 0 H PHE A 18 -13.643 2.555 -9.246 1.00 0.00 H new ATOM 0 HA PHE A 18 -16.125 1.577 -10.296 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -14.076 0.600 -8.772 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -15.201 1.031 -7.500 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -17.637 0.116 -7.754 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -14.270 -1.448 -9.836 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -18.838 -2.000 -8.100 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -15.467 -3.563 -10.192 1.00 0.00 H new ATOM 0 HZ PHE A 18 -17.756 -3.844 -9.324 1.00 0.00 H new ATOM 266 N SER A 19 -16.206 3.876 -8.060 1.00 0.00 N ATOM 267 CA SER A 19 -17.069 4.730 -7.255 1.00 0.00 C ATOM 268 C SER A 19 -18.371 5.048 -7.974 1.00 0.00 C ATOM 269 O SER A 19 -18.395 5.808 -8.941 1.00 0.00 O ATOM 270 CB SER A 19 -16.350 6.028 -6.890 1.00 0.00 C ATOM 271 OG SER A 19 -15.288 5.789 -5.983 1.00 0.00 O ATOM 0 H SER A 19 -15.255 4.226 -8.174 1.00 0.00 H new ATOM 0 HA SER A 19 -17.309 4.183 -6.343 1.00 0.00 H new ATOM 0 HB2 SER A 19 -15.961 6.498 -7.794 1.00 0.00 H new ATOM 0 HB3 SER A 19 -17.059 6.727 -6.447 1.00 0.00 H new ATOM 0 HG SER A 19 -14.739 5.046 -6.310 1.00 0.00 H new ATOM 277 N GLN A 20 -19.453 4.468 -7.477 1.00 0.00 N ATOM 278 CA GLN A 20 -20.775 4.692 -8.050 1.00 0.00 C ATOM 279 C GLN A 20 -21.732 5.243 -6.998 1.00 0.00 C ATOM 280 O GLN A 20 -21.370 5.395 -5.831 1.00 0.00 O ATOM 281 CB GLN A 20 -21.347 3.398 -8.635 1.00 0.00 C ATOM 282 CG GLN A 20 -20.362 2.243 -8.667 1.00 0.00 C ATOM 283 CD GLN A 20 -21.055 0.906 -8.846 1.00 0.00 C ATOM 284 OE1 GLN A 20 -22.243 0.769 -8.557 1.00 0.00 O ATOM 285 NE2 GLN A 20 -20.317 -0.087 -9.327 1.00 0.00 N ATOM 0 H GLN A 20 -19.443 3.837 -6.676 1.00 0.00 H new ATOM 0 HA GLN A 20 -20.667 5.422 -8.852 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -22.218 3.102 -8.051 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -21.695 3.593 -9.650 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -19.653 2.395 -9.481 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -19.787 2.232 -7.741 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -19.335 0.071 -9.553 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -20.732 -1.008 -9.470 1.00 0.00 H new ATOM 294 N PRO A 21 -22.971 5.546 -7.404 1.00 0.00 N ATOM 295 CA PRO A 21 -23.994 6.080 -6.503 1.00 0.00 C ATOM 296 C PRO A 21 -24.428 5.053 -5.464 1.00 0.00 C ATOM 297 O PRO A 21 -25.564 4.576 -5.485 1.00 0.00 O ATOM 298 CB PRO A 21 -25.165 6.428 -7.435 1.00 0.00 C ATOM 299 CG PRO A 21 -24.610 6.368 -8.821 1.00 0.00 C ATOM 300 CD PRO A 21 -23.473 5.390 -8.773 1.00 0.00 C ATOM 0 HA PRO A 21 -23.628 6.935 -5.934 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -25.987 5.723 -7.311 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -25.560 7.420 -7.214 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -25.371 6.046 -9.532 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -24.266 7.350 -9.146 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -23.807 4.371 -8.968 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -22.708 5.622 -9.514 1.00 0.00 H new ATOM 308 N GLY A 22 -23.517 4.714 -4.559 1.00 0.00 N ATOM 309 CA GLY A 22 -23.825 3.744 -3.525 1.00 0.00 C ATOM 310 C GLY A 22 -22.714 2.741 -3.313 1.00 0.00 C ATOM 311 O GLY A 22 -22.800 1.890 -2.427 1.00 0.00 O ATOM 0 H GLY A 22 -22.571 5.093 -4.523 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -24.019 4.267 -2.589 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -24.740 3.215 -3.791 1.00 0.00 H new ATOM 315 N ALA A 23 -21.667 2.833 -4.123 1.00 0.00 N ATOM 316 CA ALA A 23 -20.546 1.914 -4.005 1.00 0.00 C ATOM 317 C ALA A 23 -19.253 2.550 -4.457 1.00 0.00 C ATOM 318 O ALA A 23 -18.974 2.689 -5.648 1.00 0.00 O ATOM 319 CB ALA A 23 -20.827 0.641 -4.780 1.00 0.00 C ATOM 0 H ALA A 23 -21.572 3.529 -4.862 1.00 0.00 H new ATOM 0 HA ALA A 23 -20.428 1.661 -2.951 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -19.980 -0.038 -4.683 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -21.722 0.163 -4.383 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -20.981 0.882 -5.832 1.00 0.00 H new ATOM 325 N PRO A 24 -18.467 2.968 -3.472 1.00 0.00 N ATOM 326 CA PRO A 24 -17.201 3.630 -3.654 1.00 0.00 C ATOM 327 C PRO A 24 -16.010 2.741 -3.353 1.00 0.00 C ATOM 328 O PRO A 24 -15.387 2.860 -2.300 1.00 0.00 O ATOM 329 CB PRO A 24 -17.328 4.729 -2.607 1.00 0.00 C ATOM 330 CG PRO A 24 -18.151 4.121 -1.500 1.00 0.00 C ATOM 331 CD PRO A 24 -18.776 2.869 -2.051 1.00 0.00 C ATOM 0 HA PRO A 24 -17.022 3.958 -4.678 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -16.349 5.043 -2.244 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -17.814 5.613 -3.020 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -17.526 3.892 -0.637 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -18.918 4.818 -1.163 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.350 1.971 -1.604 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -19.850 2.837 -1.870 1.00 0.00 H new ATOM 339 N ILE A 25 -15.697 1.858 -4.288 1.00 0.00 N ATOM 340 CA ILE A 25 -14.584 0.960 -4.150 1.00 0.00 C ATOM 341 C ILE A 25 -13.379 1.644 -3.530 1.00 0.00 C ATOM 342 O ILE A 25 -13.458 2.797 -3.114 1.00 0.00 O ATOM 343 CB ILE A 25 -14.238 0.382 -5.510 1.00 0.00 C ATOM 344 CG1 ILE A 25 -15.419 -0.427 -5.989 1.00 0.00 C ATOM 345 CG2 ILE A 25 -13.016 -0.502 -5.407 1.00 0.00 C ATOM 346 CD1 ILE A 25 -15.916 -1.342 -4.913 1.00 0.00 C ATOM 0 H ILE A 25 -16.214 1.751 -5.161 1.00 0.00 H new ATOM 0 HA ILE A 25 -14.870 0.155 -3.473 1.00 0.00 H new ATOM 0 HB ILE A 25 -14.019 1.186 -6.213 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -16.221 0.243 -6.300 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -15.133 -1.011 -6.864 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -12.778 -0.910 -6.389 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -12.172 0.085 -5.044 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -13.215 -1.319 -4.713 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -16.767 -1.913 -5.285 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -15.120 -2.027 -4.621 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -16.224 -0.754 -4.049 1.00 0.00 H new ATOM 358 N LEU A 26 -12.281 0.910 -3.393 1.00 0.00 N ATOM 359 CA LEU A 26 -11.114 1.449 -2.728 1.00 0.00 C ATOM 360 C LEU A 26 -9.808 0.900 -3.222 1.00 0.00 C ATOM 361 O LEU A 26 -9.680 0.393 -4.330 1.00 0.00 O ATOM 362 CB LEU A 26 -11.267 1.095 -1.275 1.00 0.00 C ATOM 363 CG LEU A 26 -12.686 0.679 -0.963 1.00 0.00 C ATOM 364 CD1 LEU A 26 -12.729 -0.423 0.069 1.00 0.00 C ATOM 365 CD2 LEU A 26 -13.511 1.875 -0.520 1.00 0.00 C ATOM 0 H LEU A 26 -12.180 -0.047 -3.731 1.00 0.00 H new ATOM 0 HA LEU A 26 -11.073 2.520 -2.924 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -10.583 0.285 -1.021 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.991 1.950 -0.658 1.00 0.00 H new ATOM 0 HG LEU A 26 -13.124 0.282 -1.879 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -13.766 -0.695 0.267 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.190 -1.293 -0.306 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -12.262 -0.076 0.991 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -14.529 1.553 -0.300 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -13.067 2.312 0.375 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -13.529 2.619 -1.316 1.00 0.00 H new ATOM 377 N GLN A 27 -8.842 1.029 -2.346 1.00 0.00 N ATOM 378 CA GLN A 27 -7.489 0.566 -2.603 1.00 0.00 C ATOM 379 C GLN A 27 -6.520 1.170 -1.594 1.00 0.00 C ATOM 380 O GLN A 27 -5.936 2.229 -1.819 1.00 0.00 O ATOM 381 CB GLN A 27 -7.079 0.910 -4.033 1.00 0.00 C ATOM 382 CG GLN A 27 -5.574 0.884 -4.261 1.00 0.00 C ATOM 383 CD GLN A 27 -5.160 1.512 -5.580 1.00 0.00 C ATOM 384 OE1 GLN A 27 -4.094 1.206 -6.114 1.00 0.00 O ATOM 385 NE2 GLN A 27 -5.995 2.398 -6.112 1.00 0.00 N ATOM 0 H GLN A 27 -8.967 1.459 -1.429 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.458 -0.518 -2.491 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.553 0.206 -4.717 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.458 1.901 -4.282 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.080 1.410 -3.444 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.226 -0.149 -4.232 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.869 2.624 -5.637 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.762 2.852 -6.995 1.00 0.00 H new ATOM 394 N CYS A 28 -6.378 0.480 -0.472 1.00 0.00 N ATOM 395 CA CYS A 28 -5.507 0.916 0.611 1.00 0.00 C ATOM 396 C CYS A 28 -4.248 1.593 0.075 1.00 0.00 C ATOM 397 O CYS A 28 -3.338 0.924 -0.416 1.00 0.00 O ATOM 398 CB CYS A 28 -5.099 -0.271 1.487 1.00 0.00 C ATOM 399 SG CYS A 28 -5.121 0.083 3.275 1.00 0.00 S ATOM 0 H CYS A 28 -6.863 -0.398 -0.286 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.069 1.636 1.206 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.770 -1.106 1.284 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.097 -0.591 1.203 1.00 0.00 H new ATOM 404 N MET A 29 -4.190 2.915 0.181 1.00 0.00 N ATOM 405 CA MET A 29 -3.024 3.659 -0.287 1.00 0.00 C ATOM 406 C MET A 29 -2.513 4.611 0.792 1.00 0.00 C ATOM 407 O MET A 29 -3.297 5.239 1.504 1.00 0.00 O ATOM 408 CB MET A 29 -3.356 4.436 -1.559 1.00 0.00 C ATOM 409 CG MET A 29 -2.157 5.151 -2.161 1.00 0.00 C ATOM 410 SD MET A 29 -0.725 4.070 -2.341 1.00 0.00 S ATOM 411 CE MET A 29 0.413 5.151 -3.202 1.00 0.00 C ATOM 0 H MET A 29 -4.929 3.491 0.583 1.00 0.00 H new ATOM 0 HA MET A 29 -2.237 2.939 -0.511 1.00 0.00 H new ATOM 0 HB2 MET A 29 -3.769 3.749 -2.298 1.00 0.00 H new ATOM 0 HB3 MET A 29 -4.132 5.168 -1.336 1.00 0.00 H new ATOM 0 HG2 MET A 29 -2.430 5.552 -3.137 1.00 0.00 H new ATOM 0 HG3 MET A 29 -1.890 6.000 -1.531 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.349 4.623 -3.385 1.00 0.00 H new ATOM 0 HE2 MET A 29 -0.024 5.456 -4.153 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.608 6.033 -2.593 1.00 0.00 H new ATOM 874 N CYS A 59 2.951 -4.012 5.487 1.00 0.00 N ATOM 875 CA CYS A 59 2.220 -3.414 4.375 1.00 0.00 C ATOM 876 C CYS A 59 0.713 -3.503 4.596 1.00 0.00 C ATOM 877 O CYS A 59 0.199 -4.531 5.038 1.00 0.00 O ATOM 878 CB CYS A 59 2.593 -4.103 3.060 1.00 0.00 C ATOM 879 SG CYS A 59 2.839 -5.903 3.205 1.00 0.00 S ATOM 0 HA CYS A 59 2.498 -2.362 4.320 1.00 0.00 H new ATOM 0 HB2 CYS A 59 1.809 -3.912 2.327 1.00 0.00 H new ATOM 0 HB3 CYS A 59 3.507 -3.652 2.673 1.00 0.00 H new ATOM 0 HG CYS A 59 3.089 -6.208 4.444 1.00 0.00 H new ATOM 884 N CYS A 60 0.012 -2.418 4.284 1.00 0.00 N ATOM 885 CA CYS A 60 -1.438 -2.368 4.446 1.00 0.00 C ATOM 886 C CYS A 60 -2.137 -3.119 3.316 1.00 0.00 C ATOM 887 O CYS A 60 -2.128 -2.679 2.166 1.00 0.00 O ATOM 888 CB CYS A 60 -1.915 -0.916 4.479 1.00 0.00 C ATOM 889 SG CYS A 60 -1.076 0.109 5.729 1.00 0.00 S ATOM 0 H CYS A 60 0.424 -1.560 3.917 1.00 0.00 H new ATOM 0 HA CYS A 60 -1.692 -2.850 5.390 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -1.761 -0.471 3.496 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -2.988 -0.901 4.671 1.00 0.00 H new ATOM 894 N VAL A 61 -2.743 -4.254 3.650 1.00 0.00 N ATOM 895 CA VAL A 61 -3.447 -5.063 2.662 1.00 0.00 C ATOM 896 C VAL A 61 -4.874 -5.353 3.113 1.00 0.00 C ATOM 897 O VAL A 61 -5.286 -6.508 3.206 1.00 0.00 O ATOM 898 CB VAL A 61 -2.718 -6.395 2.397 1.00 0.00 C ATOM 899 CG1 VAL A 61 -2.205 -6.443 0.966 1.00 0.00 C ATOM 900 CG2 VAL A 61 -1.575 -6.588 3.383 1.00 0.00 C ATOM 0 H VAL A 61 -2.761 -4.634 4.596 1.00 0.00 H new ATOM 0 HA VAL A 61 -3.470 -4.487 1.737 1.00 0.00 H new ATOM 0 HB VAL A 61 -3.428 -7.210 2.537 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.693 -7.390 0.795 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -3.044 -6.354 0.276 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -1.510 -5.619 0.801 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -1.074 -7.534 3.178 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.862 -5.770 3.279 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -1.969 -6.598 4.399 1.00 0.00 H new ATOM 910 N ALA A 62 -5.620 -4.288 3.383 1.00 0.00 N ATOM 911 CA ALA A 62 -7.009 -4.398 3.821 1.00 0.00 C ATOM 912 C ALA A 62 -7.232 -5.573 4.768 1.00 0.00 C ATOM 913 O ALA A 62 -7.179 -6.734 4.361 1.00 0.00 O ATOM 914 CB ALA A 62 -7.931 -4.531 2.623 1.00 0.00 C ATOM 0 H ALA A 62 -5.283 -3.328 3.306 1.00 0.00 H new ATOM 0 HA ALA A 62 -7.239 -3.484 4.368 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -8.963 -4.612 2.965 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -7.828 -3.653 1.985 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -7.665 -5.424 2.057 1.00 0.00 H new ATOM 920 N LYS A 63 -7.531 -5.262 6.024 1.00 0.00 N ATOM 921 CA LYS A 63 -7.814 -6.284 7.012 1.00 0.00 C ATOM 922 C LYS A 63 -8.996 -7.101 6.537 1.00 0.00 C ATOM 923 O LYS A 63 -9.014 -8.328 6.636 1.00 0.00 O ATOM 924 CB LYS A 63 -8.144 -5.641 8.356 1.00 0.00 C ATOM 925 CG LYS A 63 -8.069 -6.610 9.521 1.00 0.00 C ATOM 926 CD LYS A 63 -8.914 -6.139 10.693 1.00 0.00 C ATOM 927 CE LYS A 63 -8.219 -6.392 12.021 1.00 0.00 C ATOM 928 NZ LYS A 63 -8.641 -5.416 13.064 1.00 0.00 N ATOM 0 H LYS A 63 -7.583 -4.307 6.378 1.00 0.00 H new ATOM 0 HA LYS A 63 -6.940 -6.923 7.137 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -7.455 -4.815 8.535 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -9.146 -5.215 8.311 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -8.408 -7.595 9.199 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -7.032 -6.718 9.839 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -9.122 -5.074 10.588 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -9.874 -6.654 10.680 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -8.441 -7.404 12.360 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -7.139 -6.332 11.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -8.145 -5.623 13.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -8.406 -4.452 12.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -9.667 -5.491 13.215 1.00 0.00 H new ATOM 942 N SER A 64 -9.977 -6.391 5.996 1.00 0.00 N ATOM 943 CA SER A 64 -11.174 -7.010 5.466 1.00 0.00 C ATOM 944 C SER A 64 -11.501 -6.392 4.117 1.00 0.00 C ATOM 945 O SER A 64 -11.724 -5.188 4.016 1.00 0.00 O ATOM 946 CB SER A 64 -12.346 -6.840 6.432 1.00 0.00 C ATOM 947 OG SER A 64 -12.156 -7.616 7.602 1.00 0.00 O ATOM 0 H SER A 64 -9.961 -5.374 5.915 1.00 0.00 H new ATOM 0 HA SER A 64 -10.998 -8.079 5.341 1.00 0.00 H new ATOM 0 HB2 SER A 64 -12.450 -5.789 6.701 1.00 0.00 H new ATOM 0 HB3 SER A 64 -13.273 -7.137 5.941 1.00 0.00 H new ATOM 0 HG SER A 64 -12.918 -7.490 8.206 1.00 0.00 H new ATOM 953 N TYR A 65 -11.487 -7.211 3.078 1.00 0.00 N ATOM 954 CA TYR A 65 -11.741 -6.723 1.731 1.00 0.00 C ATOM 955 C TYR A 65 -13.054 -7.219 1.165 1.00 0.00 C ATOM 956 O TYR A 65 -13.542 -8.287 1.535 1.00 0.00 O ATOM 957 CB TYR A 65 -10.621 -7.181 0.803 1.00 0.00 C ATOM 958 CG TYR A 65 -10.050 -8.538 1.152 1.00 0.00 C ATOM 959 CD1 TYR A 65 -10.737 -9.703 0.836 1.00 0.00 C ATOM 960 CD2 TYR A 65 -8.822 -8.654 1.793 1.00 0.00 C ATOM 961 CE1 TYR A 65 -10.218 -10.945 1.148 1.00 0.00 C ATOM 962 CE2 TYR A 65 -8.296 -9.892 2.108 1.00 0.00 C ATOM 963 CZ TYR A 65 -8.998 -11.034 1.783 1.00 0.00 C ATOM 964 OH TYR A 65 -8.478 -12.270 2.096 1.00 0.00 O ATOM 0 H TYR A 65 -11.303 -8.212 3.140 1.00 0.00 H new ATOM 0 HA TYR A 65 -11.788 -5.636 1.795 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -10.998 -7.209 -0.219 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -9.819 -6.443 0.827 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -11.693 -9.637 0.338 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -8.270 -7.762 2.049 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -10.765 -11.841 0.896 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -7.340 -9.965 2.606 1.00 0.00 H new ATOM 0 HH TYR A 65 -7.611 -12.158 2.540 1.00 0.00 H new ATOM 974 N ASN A 66 -13.590 -6.467 0.208 1.00 0.00 N ATOM 975 CA ASN A 66 -14.814 -6.882 -0.466 1.00 0.00 C ATOM 976 C ASN A 66 -14.537 -6.878 -1.949 1.00 0.00 C ATOM 977 O ASN A 66 -15.418 -6.698 -2.789 1.00 0.00 O ATOM 978 CB ASN A 66 -15.993 -5.977 -0.114 1.00 0.00 C ATOM 979 CG ASN A 66 -17.217 -6.759 0.316 1.00 0.00 C ATOM 980 OD1 ASN A 66 -17.306 -7.223 1.453 1.00 0.00 O ATOM 981 ND2 ASN A 66 -18.169 -6.911 -0.596 1.00 0.00 N ATOM 0 H ASN A 66 -13.202 -5.580 -0.114 1.00 0.00 H new ATOM 0 HA ASN A 66 -15.099 -7.881 -0.137 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -15.699 -5.299 0.687 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -16.244 -5.361 -0.977 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -19.017 -7.430 -0.367 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -18.053 -6.509 -1.526 1.00 0.00 H new ATOM 988 N ARG A 67 -13.263 -7.072 -2.213 1.00 0.00 N ATOM 989 CA ARG A 67 -12.696 -7.109 -3.553 1.00 0.00 C ATOM 990 C ARG A 67 -13.747 -6.903 -4.633 1.00 0.00 C ATOM 991 O ARG A 67 -14.743 -7.624 -4.708 1.00 0.00 O ATOM 992 CB ARG A 67 -11.962 -8.428 -3.754 1.00 0.00 C ATOM 993 CG ARG A 67 -10.557 -8.280 -4.316 1.00 0.00 C ATOM 994 CD ARG A 67 -10.053 -9.594 -4.892 1.00 0.00 C ATOM 995 NE ARG A 67 -8.594 -9.662 -4.917 1.00 0.00 N ATOM 996 CZ ARG A 67 -7.861 -10.169 -3.929 1.00 0.00 C ATOM 997 NH1 ARG A 67 -8.447 -10.633 -2.833 1.00 0.00 N ATOM 998 NH2 ARG A 67 -6.539 -10.208 -4.034 1.00 0.00 N ATOM 0 H ARG A 67 -12.567 -7.213 -1.481 1.00 0.00 H new ATOM 0 HA ARG A 67 -11.993 -6.281 -3.645 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -11.906 -8.949 -2.798 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -12.546 -9.057 -4.426 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -10.552 -7.514 -5.092 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -9.882 -7.942 -3.530 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -10.443 -10.422 -4.300 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -10.438 -9.716 -5.904 1.00 0.00 H new ATOM 0 HE ARG A 67 -8.110 -9.300 -5.739 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -9.463 -10.602 -2.746 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -7.882 -11.021 -2.078 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -6.083 -9.849 -4.873 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -5.978 -10.597 -3.276 1.00 0.00 H new ATOM 1012 N VAL A 68 -13.498 -5.907 -5.467 1.00 0.00 N ATOM 1013 CA VAL A 68 -14.393 -5.565 -6.564 1.00 0.00 C ATOM 1014 C VAL A 68 -13.622 -5.454 -7.873 1.00 0.00 C ATOM 1015 O VAL A 68 -13.758 -4.478 -8.610 1.00 0.00 O ATOM 1016 CB VAL A 68 -15.135 -4.236 -6.295 1.00 0.00 C ATOM 1017 CG1 VAL A 68 -15.611 -4.164 -4.850 1.00 0.00 C ATOM 1018 CG2 VAL A 68 -14.245 -3.044 -6.616 1.00 0.00 C ATOM 0 H VAL A 68 -12.671 -5.313 -5.404 1.00 0.00 H new ATOM 0 HA VAL A 68 -15.128 -6.366 -6.642 1.00 0.00 H new ATOM 0 HB VAL A 68 -16.007 -4.202 -6.948 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -16.130 -3.220 -4.685 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -16.291 -4.992 -4.649 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -14.753 -4.228 -4.181 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -14.789 -2.120 -6.419 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -13.351 -3.079 -5.993 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -13.956 -3.078 -7.667 1.00 0.00 H new ATOM 1028 N THR A 69 -12.806 -6.464 -8.145 1.00 0.00 N ATOM 1029 CA THR A 69 -11.995 -6.500 -9.352 1.00 0.00 C ATOM 1030 C THR A 69 -12.637 -5.699 -10.474 1.00 0.00 C ATOM 1031 O THR A 69 -13.756 -5.982 -10.901 1.00 0.00 O ATOM 1032 CB THR A 69 -11.769 -7.937 -9.815 1.00 0.00 C ATOM 1033 OG1 THR A 69 -10.914 -8.626 -8.920 1.00 0.00 O ATOM 1034 CG2 THR A 69 -11.155 -8.015 -11.195 1.00 0.00 C ATOM 0 H THR A 69 -12.689 -7.276 -7.539 1.00 0.00 H new ATOM 0 HA THR A 69 -11.033 -6.049 -9.108 1.00 0.00 H new ATOM 0 HB THR A 69 -12.756 -8.399 -9.841 1.00 0.00 H new ATOM 0 HG1 THR A 69 -10.784 -9.545 -9.234 1.00 0.00 H new ATOM 0 HG21 THR A 69 -11.017 -9.060 -11.473 1.00 0.00 H new ATOM 0 HG22 THR A 69 -11.816 -7.532 -11.915 1.00 0.00 H new ATOM 0 HG23 THR A 69 -10.189 -7.509 -11.193 1.00 0.00 H new ATOM 1042 N VAL A 70 -11.910 -4.702 -10.943 1.00 0.00 N ATOM 1043 CA VAL A 70 -12.385 -3.844 -12.021 1.00 0.00 C ATOM 1044 C VAL A 70 -11.529 -3.981 -13.261 1.00 0.00 C ATOM 1045 O VAL A 70 -10.812 -4.963 -13.442 1.00 0.00 O ATOM 1046 CB VAL A 70 -12.392 -2.359 -11.624 1.00 0.00 C ATOM 1047 CG1 VAL A 70 -13.740 -1.731 -11.938 1.00 0.00 C ATOM 1048 CG2 VAL A 70 -12.034 -2.183 -10.156 1.00 0.00 C ATOM 0 H VAL A 70 -10.982 -4.463 -10.594 1.00 0.00 H new ATOM 0 HA VAL A 70 -13.404 -4.173 -12.226 1.00 0.00 H new ATOM 0 HB VAL A 70 -11.631 -1.845 -12.212 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -13.727 -0.680 -11.651 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -13.939 -1.813 -13.006 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -14.521 -2.250 -11.382 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -12.047 -1.123 -9.903 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -12.760 -2.712 -9.539 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -11.039 -2.588 -9.973 1.00 0.00 H new ATOM 1058 N MET A 71 -11.637 -2.970 -14.106 1.00 0.00 N ATOM 1059 CA MET A 71 -10.904 -2.904 -15.362 1.00 0.00 C ATOM 1060 C MET A 71 -9.683 -3.817 -15.364 1.00 0.00 C ATOM 1061 O MET A 71 -9.016 -3.987 -14.344 1.00 0.00 O ATOM 1062 CB MET A 71 -10.467 -1.466 -15.644 1.00 0.00 C ATOM 1063 CG MET A 71 -9.669 -0.843 -14.511 1.00 0.00 C ATOM 1064 SD MET A 71 -8.397 0.291 -15.099 1.00 0.00 S ATOM 1065 CE MET A 71 -9.400 1.517 -15.933 1.00 0.00 C ATOM 0 H MET A 71 -12.240 -2.165 -13.940 1.00 0.00 H new ATOM 0 HA MET A 71 -11.579 -3.247 -16.146 1.00 0.00 H new ATOM 0 HB2 MET A 71 -9.866 -1.449 -16.553 1.00 0.00 H new ATOM 0 HB3 MET A 71 -11.351 -0.857 -15.834 1.00 0.00 H new ATOM 0 HG2 MET A 71 -10.347 -0.309 -13.845 1.00 0.00 H new ATOM 0 HG3 MET A 71 -9.202 -1.633 -13.923 1.00 0.00 H new ATOM 0 HE1 MET A 71 -8.774 2.359 -16.228 1.00 0.00 H new ATOM 0 HE2 MET A 71 -9.854 1.074 -16.819 1.00 0.00 H new ATOM 0 HE3 MET A 71 -10.183 1.865 -15.260 1.00 0.00 H new ATOM 1075 N GLY A 72 -9.390 -4.391 -16.525 1.00 0.00 N ATOM 1076 CA GLY A 72 -8.246 -5.273 -16.649 1.00 0.00 C ATOM 1077 C GLY A 72 -8.067 -6.161 -15.436 1.00 0.00 C ATOM 1078 O GLY A 72 -6.942 -6.480 -15.053 1.00 0.00 O ATOM 0 H GLY A 72 -9.925 -4.261 -17.383 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -8.365 -5.895 -17.536 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -7.345 -4.677 -16.795 1.00 0.00 H new ATOM 1082 N GLY A 73 -9.178 -6.559 -14.826 1.00 0.00 N ATOM 1083 CA GLY A 73 -9.108 -7.408 -13.655 1.00 0.00 C ATOM 1084 C GLY A 73 -8.513 -6.688 -12.465 1.00 0.00 C ATOM 1085 O GLY A 73 -7.870 -7.303 -11.615 1.00 0.00 O ATOM 0 H GLY A 73 -10.122 -6.309 -15.121 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -10.108 -7.760 -13.402 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -8.508 -8.289 -13.882 1.00 0.00 H new ATOM 1089 N PHE A 74 -8.731 -5.378 -12.402 1.00 0.00 N ATOM 1090 CA PHE A 74 -8.216 -4.574 -11.307 1.00 0.00 C ATOM 1091 C PHE A 74 -8.511 -5.248 -9.976 1.00 0.00 C ATOM 1092 O PHE A 74 -9.118 -6.318 -9.931 1.00 0.00 O ATOM 1093 CB PHE A 74 -8.834 -3.172 -11.339 1.00 0.00 C ATOM 1094 CG PHE A 74 -7.909 -2.120 -11.885 1.00 0.00 C ATOM 1095 CD1 PHE A 74 -7.001 -2.427 -12.886 1.00 0.00 C ATOM 1096 CD2 PHE A 74 -7.945 -0.823 -11.394 1.00 0.00 C ATOM 1097 CE1 PHE A 74 -6.148 -1.462 -13.388 1.00 0.00 C ATOM 1098 CE2 PHE A 74 -7.094 0.145 -11.892 1.00 0.00 C ATOM 1099 CZ PHE A 74 -6.194 -0.175 -12.890 1.00 0.00 C ATOM 0 H PHE A 74 -9.261 -4.854 -13.098 1.00 0.00 H new ATOM 0 HA PHE A 74 -7.136 -4.481 -11.421 1.00 0.00 H new ATOM 0 HB2 PHE A 74 -9.740 -3.197 -11.944 1.00 0.00 H new ATOM 0 HB3 PHE A 74 -9.133 -2.892 -10.329 1.00 0.00 H new ATOM 0 HD1 PHE A 74 -6.959 -3.432 -13.279 1.00 0.00 H new ATOM 0 HD2 PHE A 74 -8.646 -0.567 -10.614 1.00 0.00 H new ATOM 0 HE1 PHE A 74 -5.446 -1.715 -14.169 1.00 0.00 H new ATOM 0 HE2 PHE A 74 -7.132 1.151 -11.501 1.00 0.00 H new ATOM 0 HZ PHE A 74 -5.528 0.580 -13.280 1.00 0.00 H new ATOM 1109 N LYS A 75 -8.079 -4.619 -8.893 1.00 0.00 N ATOM 1110 CA LYS A 75 -8.300 -5.162 -7.561 1.00 0.00 C ATOM 1111 C LYS A 75 -8.303 -4.051 -6.522 1.00 0.00 C ATOM 1112 O LYS A 75 -7.469 -3.148 -6.555 1.00 0.00 O ATOM 1113 CB LYS A 75 -7.225 -6.195 -7.217 1.00 0.00 C ATOM 1114 CG LYS A 75 -7.107 -7.321 -8.233 1.00 0.00 C ATOM 1115 CD LYS A 75 -8.266 -8.298 -8.121 1.00 0.00 C ATOM 1116 CE LYS A 75 -7.776 -9.732 -7.998 1.00 0.00 C ATOM 1117 NZ LYS A 75 -7.272 -10.264 -9.295 1.00 0.00 N ATOM 0 H LYS A 75 -7.574 -3.733 -8.910 1.00 0.00 H new ATOM 0 HA LYS A 75 -9.274 -5.651 -7.553 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -6.262 -5.690 -7.135 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -7.445 -6.623 -6.239 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -7.079 -6.903 -9.239 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -6.167 -7.852 -8.082 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -8.874 -8.045 -7.253 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -8.907 -8.205 -8.998 1.00 0.00 H new ATOM 0 HE2 LYS A 75 -6.982 -9.781 -7.253 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -8.589 -10.363 -7.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -6.948 -11.244 -9.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -8.036 -10.242 -10.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 -6.479 -9.678 -9.626 1.00 0.00 H new ATOM 1131 N VAL A 76 -9.253 -4.128 -5.603 1.00 0.00 N ATOM 1132 CA VAL A 76 -9.385 -3.137 -4.545 1.00 0.00 C ATOM 1133 C VAL A 76 -9.886 -3.789 -3.297 1.00 0.00 C ATOM 1134 O VAL A 76 -10.401 -3.129 -2.394 1.00 0.00 O ATOM 1135 CB VAL A 76 -10.375 -2.035 -4.956 1.00 0.00 C ATOM 1136 CG1 VAL A 76 -9.759 -1.159 -6.035 1.00 0.00 C ATOM 1137 CG2 VAL A 76 -11.636 -2.707 -5.469 1.00 0.00 C ATOM 0 H VAL A 76 -9.949 -4.873 -5.569 1.00 0.00 H new ATOM 0 HA VAL A 76 -8.404 -2.695 -4.369 1.00 0.00 H new ATOM 0 HB VAL A 76 -10.614 -1.398 -4.104 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -10.467 -0.381 -6.320 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -8.848 -0.698 -5.653 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -9.520 -1.769 -6.906 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -12.357 -1.947 -5.768 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -11.391 -3.333 -6.327 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -12.066 -3.325 -4.680 1.00 0.00 H new ATOM 1147 N GLU A 77 -9.732 -5.096 -3.271 1.00 0.00 N ATOM 1148 CA GLU A 77 -10.181 -5.900 -2.144 1.00 0.00 C ATOM 1149 C GLU A 77 -11.209 -5.101 -1.369 1.00 0.00 C ATOM 1150 O GLU A 77 -11.183 -5.040 -0.143 1.00 0.00 O ATOM 1151 CB GLU A 77 -8.994 -6.274 -1.256 1.00 0.00 C ATOM 1152 CG GLU A 77 -7.647 -5.925 -1.859 1.00 0.00 C ATOM 1153 CD GLU A 77 -7.138 -7.000 -2.801 1.00 0.00 C ATOM 1154 OE1 GLU A 77 -6.457 -7.933 -2.324 1.00 0.00 O ATOM 1155 OE2 GLU A 77 -7.423 -6.912 -4.014 1.00 0.00 O ATOM 0 H GLU A 77 -9.296 -5.632 -4.022 1.00 0.00 H new ATOM 0 HA GLU A 77 -10.632 -6.827 -2.497 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -9.095 -5.766 -0.297 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -9.025 -7.345 -1.055 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -7.727 -4.981 -2.399 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -6.922 -5.774 -1.059 1.00 0.00 H new ATOM 1162 N ASN A 78 -12.087 -4.455 -2.133 1.00 0.00 N ATOM 1163 CA ASN A 78 -13.115 -3.588 -1.593 1.00 0.00 C ATOM 1164 C ASN A 78 -12.864 -3.410 -0.110 1.00 0.00 C ATOM 1165 O ASN A 78 -13.654 -3.830 0.736 1.00 0.00 O ATOM 1166 CB ASN A 78 -14.487 -4.179 -1.844 1.00 0.00 C ATOM 1167 CG ASN A 78 -15.564 -3.133 -1.839 1.00 0.00 C ATOM 1168 OD1 ASN A 78 -16.391 -3.060 -2.747 1.00 0.00 O ATOM 1169 ND2 ASN A 78 -15.559 -2.312 -0.810 1.00 0.00 N ATOM 0 H ASN A 78 -12.100 -4.523 -3.151 1.00 0.00 H new ATOM 0 HA ASN A 78 -13.081 -2.616 -2.085 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -14.488 -4.695 -2.804 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -14.704 -4.926 -1.080 1.00 0.00 H new ATOM 0 HD21 ASN A 78 -16.262 -1.576 -0.742 1.00 0.00 H new ATOM 0 HD22 ASN A 78 -14.852 -2.412 -0.081 1.00 0.00 H new ATOM 1176 N HIS A 79 -11.704 -2.852 0.179 1.00 0.00 N ATOM 1177 CA HIS A 79 -11.246 -2.678 1.537 1.00 0.00 C ATOM 1178 C HIS A 79 -12.310 -2.210 2.503 1.00 0.00 C ATOM 1179 O HIS A 79 -12.755 -1.065 2.488 1.00 0.00 O ATOM 1180 CB HIS A 79 -10.037 -1.762 1.581 1.00 0.00 C ATOM 1181 CG HIS A 79 -8.942 -2.316 0.763 1.00 0.00 C ATOM 1182 ND1 HIS A 79 -7.706 -1.752 0.621 1.00 0.00 N ATOM 1183 CD2 HIS A 79 -8.950 -3.426 0.010 1.00 0.00 C ATOM 1184 CE1 HIS A 79 -7.003 -2.528 -0.217 1.00 0.00 C ATOM 1185 NE2 HIS A 79 -7.716 -3.565 -0.617 1.00 0.00 N ATOM 0 H HIS A 79 -11.053 -2.507 -0.526 1.00 0.00 H new ATOM 0 HA HIS A 79 -10.964 -3.674 1.879 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -10.309 -0.772 1.214 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -9.703 -1.639 2.611 1.00 0.00 H new ATOM 0 HD1 HIS A 79 -7.378 -0.897 1.070 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -9.783 -4.105 -0.093 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -5.987 -2.331 -0.524 1.00 0.00 H new ATOM 1193 N THR A 80 -12.660 -3.120 3.380 1.00 0.00 N ATOM 1194 CA THR A 80 -13.627 -2.852 4.432 1.00 0.00 C ATOM 1195 C THR A 80 -12.870 -2.552 5.719 1.00 0.00 C ATOM 1196 O THR A 80 -13.406 -1.970 6.662 1.00 0.00 O ATOM 1197 CB THR A 80 -14.555 -4.050 4.610 1.00 0.00 C ATOM 1198 OG1 THR A 80 -14.084 -4.910 5.632 1.00 0.00 O ATOM 1199 CG2 THR A 80 -14.690 -4.863 3.344 1.00 0.00 C ATOM 0 H THR A 80 -12.286 -4.069 3.390 1.00 0.00 H new ATOM 0 HA THR A 80 -14.243 -1.993 4.167 1.00 0.00 H new ATOM 0 HB THR A 80 -15.528 -3.638 4.877 1.00 0.00 H new ATOM 0 HG1 THR A 80 -14.750 -5.607 5.806 1.00 0.00 H new ATOM 0 HG21 THR A 80 -15.360 -5.704 3.521 1.00 0.00 H new ATOM 0 HG22 THR A 80 -15.097 -4.236 2.551 1.00 0.00 H new ATOM 0 HG23 THR A 80 -13.711 -5.236 3.045 1.00 0.00 H new ATOM 1207 N ALA A 81 -11.599 -2.947 5.718 1.00 0.00 N ATOM 1208 CA ALA A 81 -10.702 -2.732 6.843 1.00 0.00 C ATOM 1209 C ALA A 81 -9.257 -2.781 6.355 1.00 0.00 C ATOM 1210 O ALA A 81 -8.946 -3.515 5.419 1.00 0.00 O ATOM 1211 CB ALA A 81 -10.939 -3.778 7.924 1.00 0.00 C ATOM 0 H ALA A 81 -11.163 -3.428 4.931 1.00 0.00 H new ATOM 0 HA ALA A 81 -10.900 -1.752 7.276 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -10.259 -3.601 8.757 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -11.969 -3.711 8.276 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -10.759 -4.772 7.514 1.00 0.00 H new ATOM 1217 N CYS A 82 -8.380 -1.999 6.974 1.00 0.00 N ATOM 1218 CA CYS A 82 -6.974 -1.970 6.575 1.00 0.00 C ATOM 1219 C CYS A 82 -6.060 -2.040 7.793 1.00 0.00 C ATOM 1220 O CYS A 82 -6.312 -1.391 8.808 1.00 0.00 O ATOM 1221 CB CYS A 82 -6.675 -0.711 5.762 1.00 0.00 C ATOM 1222 SG CYS A 82 -6.708 -0.980 3.960 1.00 0.00 S ATOM 0 H CYS A 82 -8.614 -1.379 7.750 1.00 0.00 H new ATOM 0 HA CYS A 82 -6.782 -2.844 5.953 1.00 0.00 H new ATOM 0 HB2 CYS A 82 -7.403 0.059 6.019 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -5.694 -0.330 6.046 1.00 0.00 H new ATOM 1227 N HIS A 83 -5.000 -2.837 7.690 1.00 0.00 N ATOM 1228 CA HIS A 83 -4.059 -2.992 8.792 1.00 0.00 C ATOM 1229 C HIS A 83 -2.678 -3.418 8.294 1.00 0.00 C ATOM 1230 O HIS A 83 -2.546 -4.393 7.553 1.00 0.00 O ATOM 1231 CB HIS A 83 -4.591 -4.019 9.792 1.00 0.00 C ATOM 1232 CG HIS A 83 -4.464 -5.434 9.319 1.00 0.00 C ATOM 1233 ND1 HIS A 83 -4.267 -6.499 10.172 1.00 0.00 N ATOM 1234 CD2 HIS A 83 -4.505 -5.956 8.070 1.00 0.00 C ATOM 1235 CE1 HIS A 83 -4.191 -7.616 9.468 1.00 0.00 C ATOM 1236 NE2 HIS A 83 -4.334 -7.314 8.191 1.00 0.00 N ATOM 0 H HIS A 83 -4.773 -3.382 6.859 1.00 0.00 H new ATOM 0 HA HIS A 83 -3.956 -2.024 9.283 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -4.054 -3.909 10.734 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -5.640 -3.805 9.997 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -4.646 -5.407 7.150 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -4.038 -8.607 9.870 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -4.320 -7.981 7.419 1.00 0.00 H new ATOM 1245 N CYS A 84 -1.650 -2.684 8.716 1.00 0.00 N ATOM 1246 CA CYS A 84 -0.276 -2.987 8.325 1.00 0.00 C ATOM 1247 C CYS A 84 0.093 -4.413 8.717 1.00 0.00 C ATOM 1248 O CYS A 84 -0.137 -4.833 9.851 1.00 0.00 O ATOM 1249 CB CYS A 84 0.694 -2.007 8.988 1.00 0.00 C ATOM 1250 SG CYS A 84 0.893 -0.433 8.094 1.00 0.00 S ATOM 0 H CYS A 84 -1.744 -1.874 9.329 1.00 0.00 H new ATOM 0 HA CYS A 84 -0.203 -2.888 7.242 1.00 0.00 H new ATOM 0 HB2 CYS A 84 0.345 -1.796 9.999 1.00 0.00 H new ATOM 0 HB3 CYS A 84 1.669 -2.485 9.081 1.00 0.00 H new ATOM 0 HG CYS A 84 -0.032 -0.329 7.187 1.00 0.00 H new