USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 327 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 12 CYS SG : rot -124:sc= 1.03 USER MOD Set 1.2: A 15 CYS SG : rot 180:sc= 0.476 USER MOD Set 1.3: A 32 HIS :FLIP no HE2:sc= -0.521 F(o=-5.6,f=-5.1) USER MOD Set 1.4: A 34 HIS :FLIP no HD1:sc= 0.401 F(o=-6.2,f=-5.1) USER MOD Set 1.5: A 35 CYS SG : rot -21:sc= -6.47! USER MOD Set 2.1: A 24 CYS SG : rot -161:sc= 4.34 USER MOD Set 2.2: A 26 THR OG1 : rot 87:sc= 1.33 USER MOD Set 2.3: A 27 CYS SG : rot 133:sc= 0.678 USER MOD Set 2.4: A 50 CYS SG : rot -63:sc= -1.52! USER MOD Set 2.5: A 53 CYS SG : rot -158:sc= 0.306 USER MOD Set 3.1: A 8 HIS : no HD1:sc= -7.77! C(o=-7.6!,f=-11!) USER MOD Set 3.2: A 23 CYS SG : rot 52:sc= 0.141 USER MOD Single : A 9 MET CE :methyl -170:sc= 0 (180deg=-0.126) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot -100:sc= 0.773 USER MOD Single : A 30 SER OG : rot 119:sc= -0.175 USER MOD Single : A 31 TYR OH : rot 180:sc= 0.713 USER MOD Single : A 37 ASN : amide:sc= -0.0481 X(o=-0.048,f=-0.33) USER MOD Single : A 45 ASN : amide:sc= -0.0691 K(o=-0.069,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 90 N HIS A 8 -7.764 4.854 5.572 1.00 0.00 N ATOM 91 CA HIS A 8 -6.608 5.426 4.924 1.00 0.00 C ATOM 92 C HIS A 8 -6.824 6.892 4.615 1.00 0.00 C ATOM 93 O HIS A 8 -7.957 7.345 4.445 1.00 0.00 O ATOM 94 CB HIS A 8 -6.268 4.649 3.655 1.00 0.00 C ATOM 95 CG HIS A 8 -5.304 3.538 3.908 1.00 0.00 C ATOM 96 ND1 HIS A 8 -4.014 3.599 3.458 1.00 0.00 N ATOM 97 CD2 HIS A 8 -5.472 2.388 4.604 1.00 0.00 C ATOM 98 CE1 HIS A 8 -3.428 2.501 3.892 1.00 0.00 C ATOM 99 NE2 HIS A 8 -4.274 1.735 4.592 1.00 0.00 N ATOM 0 HA HIS A 8 -5.765 5.352 5.610 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -7.183 4.241 3.226 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.846 5.331 2.917 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -6.382 2.052 5.079 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -2.394 2.250 3.706 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -4.064 0.838 5.031 1.00 0.00 H new ATOM 107 N MET A 9 -5.739 7.640 4.639 1.00 0.00 N ATOM 108 CA MET A 9 -5.786 9.074 4.403 1.00 0.00 C ATOM 109 C MET A 9 -6.012 9.371 2.924 1.00 0.00 C ATOM 110 O MET A 9 -6.037 8.464 2.092 1.00 0.00 O ATOM 111 CB MET A 9 -4.487 9.731 4.871 1.00 0.00 C ATOM 112 CG MET A 9 -4.474 10.071 6.353 1.00 0.00 C ATOM 113 SD MET A 9 -3.436 8.950 7.313 1.00 0.00 S ATOM 114 CE MET A 9 -4.681 7.937 8.108 1.00 0.00 C ATOM 0 H MET A 9 -4.804 7.276 4.821 1.00 0.00 H new ATOM 0 HA MET A 9 -6.620 9.485 4.972 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.653 9.063 4.653 1.00 0.00 H new ATOM 0 HB3 MET A 9 -4.324 10.643 4.297 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.117 11.093 6.484 1.00 0.00 H new ATOM 0 HG3 MET A 9 -5.493 10.037 6.739 1.00 0.00 H new ATOM 0 HE1 MET A 9 -4.211 7.314 8.869 1.00 0.00 H new ATOM 0 HE2 MET A 9 -5.429 8.579 8.574 1.00 0.00 H new ATOM 0 HE3 MET A 9 -5.162 7.301 7.365 1.00 0.00 H new ATOM 124 N GLU A 10 -6.161 10.647 2.602 1.00 0.00 N ATOM 125 CA GLU A 10 -6.394 11.074 1.228 1.00 0.00 C ATOM 126 C GLU A 10 -5.074 11.230 0.479 1.00 0.00 C ATOM 127 O GLU A 10 -5.048 11.588 -0.702 1.00 0.00 O ATOM 128 CB GLU A 10 -7.171 12.394 1.211 1.00 0.00 C ATOM 129 CG GLU A 10 -6.502 13.516 1.995 1.00 0.00 C ATOM 130 CD GLU A 10 -6.839 13.481 3.472 1.00 0.00 C ATOM 131 OE1 GLU A 10 -7.879 14.049 3.862 1.00 0.00 O ATOM 132 OE2 GLU A 10 -6.072 12.871 4.248 1.00 0.00 O ATOM 0 H GLU A 10 -6.125 11.410 3.278 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.985 10.308 0.725 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.301 12.714 0.177 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.167 12.223 1.619 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.421 13.445 1.872 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.808 14.476 1.580 1.00 0.00 H new ATOM 139 N PHE A 11 -3.981 10.959 1.179 1.00 0.00 N ATOM 140 CA PHE A 11 -2.653 11.063 0.605 1.00 0.00 C ATOM 141 C PHE A 11 -1.741 9.994 1.194 1.00 0.00 C ATOM 142 O PHE A 11 -1.905 9.600 2.351 1.00 0.00 O ATOM 143 CB PHE A 11 -2.066 12.457 0.869 1.00 0.00 C ATOM 144 CG PHE A 11 -1.744 12.721 2.319 1.00 0.00 C ATOM 145 CD1 PHE A 11 -2.751 12.994 3.230 1.00 0.00 C ATOM 146 CD2 PHE A 11 -0.434 12.683 2.771 1.00 0.00 C ATOM 147 CE1 PHE A 11 -2.460 13.225 4.561 1.00 0.00 C ATOM 148 CE2 PHE A 11 -0.137 12.910 4.101 1.00 0.00 C ATOM 149 CZ PHE A 11 -1.151 13.182 4.997 1.00 0.00 C ATOM 0 H PHE A 11 -3.993 10.663 2.155 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.727 10.911 -0.472 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.158 12.576 0.278 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.773 13.210 0.521 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.777 13.027 2.896 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.364 12.473 2.075 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.256 13.439 5.259 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.888 12.875 4.439 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.921 13.361 6.037 1.00 0.00 H new ATOM 159 N CYS A 12 -0.731 9.593 0.438 1.00 0.00 N ATOM 160 CA CYS A 12 0.267 8.679 0.958 1.00 0.00 C ATOM 161 C CYS A 12 1.257 9.477 1.791 1.00 0.00 C ATOM 162 O CYS A 12 1.700 10.542 1.370 1.00 0.00 O ATOM 163 CB CYS A 12 0.963 7.922 -0.181 1.00 0.00 C ATOM 164 SG CYS A 12 2.755 7.832 -0.031 1.00 0.00 S ATOM 0 H CYS A 12 -0.583 9.884 -0.528 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.207 7.926 1.587 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.563 6.909 -0.225 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.714 8.404 -1.126 1.00 0.00 H new ATOM 0 HG CYS A 12 3.305 8.312 -1.107 1.00 0.00 H new ATOM 170 N ARG A 13 1.429 9.065 3.036 1.00 0.00 N ATOM 171 CA ARG A 13 2.164 9.856 4.025 1.00 0.00 C ATOM 172 C ARG A 13 3.596 10.168 3.590 1.00 0.00 C ATOM 173 O ARG A 13 4.150 11.194 3.970 1.00 0.00 O ATOM 174 CB ARG A 13 2.191 9.129 5.372 1.00 0.00 C ATOM 175 CG ARG A 13 1.120 8.061 5.518 1.00 0.00 C ATOM 176 CD ARG A 13 0.958 7.635 6.964 1.00 0.00 C ATOM 177 NE ARG A 13 1.916 6.603 7.350 1.00 0.00 N ATOM 178 CZ ARG A 13 1.844 5.912 8.484 1.00 0.00 C ATOM 179 NH1 ARG A 13 0.882 6.172 9.364 1.00 0.00 N ATOM 180 NH2 ARG A 13 2.737 4.968 8.741 1.00 0.00 N ATOM 0 H ARG A 13 1.068 8.180 3.394 1.00 0.00 H new ATOM 0 HA ARG A 13 1.635 10.804 4.119 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.170 8.668 5.505 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.072 9.861 6.171 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.171 8.441 5.141 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.381 7.196 4.909 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.082 8.503 7.612 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.055 7.263 7.119 1.00 0.00 H new ATOM 0 HE ARG A 13 2.686 6.400 6.712 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.197 6.903 9.170 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.829 5.641 10.233 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.479 4.772 8.069 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.683 4.438 9.611 1.00 0.00 H new ATOM 194 N VAL A 14 4.208 9.267 2.835 1.00 0.00 N ATOM 195 CA VAL A 14 5.607 9.434 2.443 1.00 0.00 C ATOM 196 C VAL A 14 5.737 10.419 1.292 1.00 0.00 C ATOM 197 O VAL A 14 6.651 11.238 1.258 1.00 0.00 O ATOM 198 CB VAL A 14 6.243 8.091 2.027 1.00 0.00 C ATOM 199 CG1 VAL A 14 7.727 8.071 2.356 1.00 0.00 C ATOM 200 CG2 VAL A 14 5.525 6.933 2.696 1.00 0.00 C ATOM 0 H VAL A 14 3.766 8.418 2.482 1.00 0.00 H new ATOM 0 HA VAL A 14 6.135 9.821 3.315 1.00 0.00 H new ATOM 0 HB VAL A 14 6.137 7.981 0.948 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.154 7.115 2.054 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.229 8.877 1.822 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.864 8.207 3.429 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.987 5.994 2.391 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.596 7.038 3.779 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.476 6.935 2.399 1.00 0.00 H new ATOM 210 N CYS A 15 4.765 10.389 0.398 1.00 0.00 N ATOM 211 CA CYS A 15 4.739 11.306 -0.725 1.00 0.00 C ATOM 212 C CYS A 15 4.168 12.655 -0.310 1.00 0.00 C ATOM 213 O CYS A 15 4.350 13.651 -1.014 1.00 0.00 O ATOM 214 CB CYS A 15 3.864 10.733 -1.843 1.00 0.00 C ATOM 215 SG CYS A 15 4.620 9.399 -2.822 1.00 0.00 S ATOM 0 H CYS A 15 3.981 9.737 0.429 1.00 0.00 H new ATOM 0 HA CYS A 15 5.763 11.439 -1.074 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.940 10.358 -1.402 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.589 11.544 -2.517 1.00 0.00 H new ATOM 0 HG CYS A 15 3.781 8.999 -3.731 1.00 0.00 H new ATOM 220 N LYS A 16 3.247 12.593 0.655 1.00 0.00 N ATOM 221 CA LYS A 16 2.361 13.712 0.971 1.00 0.00 C ATOM 222 C LYS A 16 1.409 13.911 -0.203 1.00 0.00 C ATOM 223 O LYS A 16 0.792 14.966 -0.374 1.00 0.00 O ATOM 224 CB LYS A 16 3.147 14.992 1.278 1.00 0.00 C ATOM 225 CG LYS A 16 3.156 15.359 2.754 1.00 0.00 C ATOM 226 CD LYS A 16 4.021 14.410 3.561 1.00 0.00 C ATOM 227 CE LYS A 16 4.599 15.087 4.792 1.00 0.00 C ATOM 228 NZ LYS A 16 6.063 14.862 4.912 1.00 0.00 N ATOM 0 H LYS A 16 3.096 11.768 1.236 1.00 0.00 H new ATOM 0 HA LYS A 16 1.794 13.483 1.873 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.175 14.869 0.936 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.719 15.817 0.709 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.524 16.378 2.874 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.137 15.341 3.140 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.429 13.547 3.865 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.832 14.036 2.936 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.399 16.157 4.745 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.099 14.708 5.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.419 15.340 5.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.253 13.842 4.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.543 15.247 4.073 1.00 0.00 H new ATOM 242 N ASP A 17 1.336 12.868 -1.023 1.00 0.00 N ATOM 243 CA ASP A 17 0.542 12.862 -2.236 1.00 0.00 C ATOM 244 C ASP A 17 -0.135 11.506 -2.399 1.00 0.00 C ATOM 245 O ASP A 17 0.412 10.481 -1.984 1.00 0.00 O ATOM 246 CB ASP A 17 1.440 13.177 -3.440 1.00 0.00 C ATOM 247 CG ASP A 17 0.911 12.629 -4.749 1.00 0.00 C ATOM 248 OD1 ASP A 17 -0.126 13.128 -5.231 1.00 0.00 O ATOM 249 OD2 ASP A 17 1.541 11.705 -5.308 1.00 0.00 O ATOM 0 H ASP A 17 1.835 11.994 -0.857 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.232 13.627 -2.174 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.552 14.258 -3.527 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.434 12.767 -3.259 1.00 0.00 H new ATOM 254 N GLY A 18 -1.368 11.518 -2.882 1.00 0.00 N ATOM 255 CA GLY A 18 -2.137 10.294 -2.991 1.00 0.00 C ATOM 256 C GLY A 18 -2.095 9.698 -4.383 1.00 0.00 C ATOM 257 O GLY A 18 -1.021 9.489 -4.946 1.00 0.00 O ATOM 0 H GLY A 18 -1.852 12.357 -3.202 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.755 9.565 -2.277 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.173 10.495 -2.718 1.00 0.00 H new ATOM 261 N GLY A 19 -3.262 9.424 -4.940 1.00 0.00 N ATOM 262 CA GLY A 19 -3.330 8.842 -6.263 1.00 0.00 C ATOM 263 C GLY A 19 -3.593 7.352 -6.216 1.00 0.00 C ATOM 264 O GLY A 19 -4.653 6.914 -5.763 1.00 0.00 O ATOM 0 H GLY A 19 -4.166 9.594 -4.499 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.119 9.331 -6.834 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.394 9.028 -6.789 1.00 0.00 H new ATOM 268 N GLU A 20 -2.594 6.575 -6.606 1.00 0.00 N ATOM 269 CA GLU A 20 -2.669 5.120 -6.549 1.00 0.00 C ATOM 270 C GLU A 20 -2.394 4.637 -5.131 1.00 0.00 C ATOM 271 O GLU A 20 -1.375 4.002 -4.867 1.00 0.00 O ATOM 272 CB GLU A 20 -1.640 4.516 -7.498 1.00 0.00 C ATOM 273 CG GLU A 20 -2.227 3.515 -8.474 1.00 0.00 C ATOM 274 CD GLU A 20 -1.660 3.667 -9.866 1.00 0.00 C ATOM 275 OE1 GLU A 20 -0.426 3.826 -10.001 1.00 0.00 O ATOM 276 OE2 GLU A 20 -2.444 3.634 -10.837 1.00 0.00 O ATOM 0 H GLU A 20 -1.711 6.932 -6.970 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.670 4.806 -6.846 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.160 5.318 -8.058 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.862 4.026 -6.913 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.033 2.504 -8.114 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.309 3.639 -8.510 1.00 0.00 H new ATOM 283 N LEU A 21 -3.254 5.014 -4.205 1.00 0.00 N ATOM 284 CA LEU A 21 -2.996 4.755 -2.803 1.00 0.00 C ATOM 285 C LEU A 21 -3.245 3.313 -2.428 1.00 0.00 C ATOM 286 O LEU A 21 -4.368 2.811 -2.500 1.00 0.00 O ATOM 287 CB LEU A 21 -3.820 5.684 -1.919 1.00 0.00 C ATOM 288 CG LEU A 21 -3.089 6.956 -1.513 1.00 0.00 C ATOM 289 CD1 LEU A 21 -4.057 8.045 -1.106 1.00 0.00 C ATOM 290 CD2 LEU A 21 -2.137 6.647 -0.378 1.00 0.00 C ATOM 0 H LEU A 21 -4.132 5.497 -4.397 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.937 4.954 -2.636 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.735 5.955 -2.446 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.118 5.145 -1.020 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.528 7.322 -2.373 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.501 8.939 -0.822 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.716 8.278 -1.943 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.653 7.704 -0.259 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.612 7.556 -0.085 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.699 6.262 0.473 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.414 5.899 -0.703 1.00 0.00 H new ATOM 302 N LEU A 22 -2.178 2.679 -1.972 1.00 0.00 N ATOM 303 CA LEU A 22 -2.237 1.316 -1.480 1.00 0.00 C ATOM 304 C LEU A 22 -2.698 1.330 -0.031 1.00 0.00 C ATOM 305 O LEU A 22 -2.320 2.219 0.735 1.00 0.00 O ATOM 306 CB LEU A 22 -0.865 0.650 -1.599 1.00 0.00 C ATOM 307 CG LEU A 22 -0.784 -0.482 -2.625 1.00 0.00 C ATOM 308 CD1 LEU A 22 -1.336 -0.033 -3.970 1.00 0.00 C ATOM 309 CD2 LEU A 22 0.649 -0.970 -2.770 1.00 0.00 C ATOM 0 H LEU A 22 -1.248 3.096 -1.933 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.945 0.743 -2.078 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.130 1.411 -1.861 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.583 0.256 -0.623 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.395 -1.311 -2.267 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.268 -0.854 -4.684 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.379 0.263 -3.855 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.757 0.815 -4.336 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.687 -1.775 -3.504 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.282 -0.147 -3.102 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.007 -1.338 -1.809 1.00 0.00 H new ATOM 321 N CYS A 23 -3.620 0.442 0.301 1.00 0.00 N ATOM 322 CA CYS A 23 -4.256 0.474 1.607 1.00 0.00 C ATOM 323 C CYS A 23 -4.186 -0.873 2.316 1.00 0.00 C ATOM 324 O CYS A 23 -4.848 -1.826 1.899 1.00 0.00 O ATOM 325 CB CYS A 23 -5.717 0.901 1.450 1.00 0.00 C ATOM 326 SG CYS A 23 -5.927 2.478 0.590 1.00 0.00 S ATOM 0 H CYS A 23 -3.943 -0.306 -0.312 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.715 1.193 2.222 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.256 0.126 0.905 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -6.173 0.972 2.437 1.00 0.00 H new ATOM 0 HG CYS A 23 -5.269 2.452 -0.531 1.00 0.00 H new ATOM 332 N CYS A 24 -3.483 -0.911 3.457 1.00 0.00 N ATOM 333 CA CYS A 24 -3.474 -2.102 4.284 1.00 0.00 C ATOM 334 C CYS A 24 -4.890 -2.394 4.755 1.00 0.00 C ATOM 335 O CYS A 24 -5.614 -1.492 5.189 1.00 0.00 O ATOM 336 CB CYS A 24 -2.537 -1.978 5.506 1.00 0.00 C ATOM 337 SG CYS A 24 -2.430 -3.533 6.481 1.00 0.00 S ATOM 0 H CYS A 24 -2.924 -0.137 3.815 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.093 -2.920 3.673 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.540 -1.698 5.167 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.892 -1.174 6.151 1.00 0.00 H new ATOM 0 HG CYS A 24 -1.981 -3.268 7.672 1.00 0.00 H new ATOM 342 N ASP A 25 -5.269 -3.658 4.703 1.00 0.00 N ATOM 343 CA ASP A 25 -6.583 -4.080 5.168 1.00 0.00 C ATOM 344 C ASP A 25 -6.611 -4.105 6.692 1.00 0.00 C ATOM 345 O ASP A 25 -7.606 -4.487 7.305 1.00 0.00 O ATOM 346 CB ASP A 25 -6.929 -5.461 4.602 1.00 0.00 C ATOM 347 CG ASP A 25 -8.426 -5.710 4.556 1.00 0.00 C ATOM 348 OD1 ASP A 25 -9.128 -4.984 3.820 1.00 0.00 O ATOM 349 OD2 ASP A 25 -8.908 -6.633 5.248 1.00 0.00 O ATOM 0 H ASP A 25 -4.686 -4.414 4.343 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.329 -3.368 4.815 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.517 -5.552 3.597 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.454 -6.230 5.212 1.00 0.00 H new ATOM 354 N THR A 26 -5.504 -3.692 7.295 1.00 0.00 N ATOM 355 CA THR A 26 -5.381 -3.670 8.737 1.00 0.00 C ATOM 356 C THR A 26 -4.930 -2.294 9.236 1.00 0.00 C ATOM 357 O THR A 26 -5.489 -1.760 10.198 1.00 0.00 O ATOM 358 CB THR A 26 -4.380 -4.737 9.211 1.00 0.00 C ATOM 359 OG1 THR A 26 -3.929 -5.510 8.088 1.00 0.00 O ATOM 360 CG2 THR A 26 -5.011 -5.655 10.248 1.00 0.00 C ATOM 0 H THR A 26 -4.675 -3.366 6.798 1.00 0.00 H new ATOM 0 HA THR A 26 -6.366 -3.887 9.152 1.00 0.00 H new ATOM 0 HB THR A 26 -3.532 -4.232 9.673 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.164 -5.063 7.669 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.282 -6.400 10.566 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.329 -5.067 11.109 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.875 -6.156 9.812 1.00 0.00 H new ATOM 368 N CYS A 27 -3.888 -1.750 8.612 1.00 0.00 N ATOM 369 CA CYS A 27 -3.328 -0.469 9.027 1.00 0.00 C ATOM 370 C CYS A 27 -3.773 0.672 8.119 1.00 0.00 C ATOM 371 O CYS A 27 -4.012 0.471 6.930 1.00 0.00 O ATOM 372 CB CYS A 27 -1.809 -0.548 9.034 1.00 0.00 C ATOM 373 SG CYS A 27 -1.161 -2.077 9.758 1.00 0.00 S ATOM 0 H CYS A 27 -3.415 -2.178 7.816 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.698 -0.260 10.031 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.445 -0.459 8.010 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.413 0.302 9.589 1.00 0.00 H new ATOM 0 HG CYS A 27 -0.247 -2.573 8.978 1.00 0.00 H new ATOM 378 N PRO A 28 -3.812 1.901 8.656 1.00 0.00 N ATOM 379 CA PRO A 28 -4.151 3.095 7.898 1.00 0.00 C ATOM 380 C PRO A 28 -2.914 3.786 7.322 1.00 0.00 C ATOM 381 O PRO A 28 -2.849 5.015 7.252 1.00 0.00 O ATOM 382 CB PRO A 28 -4.800 3.971 8.967 1.00 0.00 C ATOM 383 CG PRO A 28 -4.093 3.619 10.239 1.00 0.00 C ATOM 384 CD PRO A 28 -3.507 2.236 10.058 1.00 0.00 C ATOM 0 HA PRO A 28 -4.782 2.886 7.034 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -4.686 5.029 8.732 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -5.869 3.774 9.043 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -3.308 4.344 10.456 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -4.785 3.636 11.081 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.433 2.230 10.245 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -3.955 1.519 10.746 1.00 0.00 H new ATOM 392 N SER A 29 -1.904 2.997 6.979 1.00 0.00 N ATOM 393 CA SER A 29 -0.644 3.539 6.496 1.00 0.00 C ATOM 394 C SER A 29 -0.682 3.751 4.986 1.00 0.00 C ATOM 395 O SER A 29 -0.325 2.860 4.215 1.00 0.00 O ATOM 396 CB SER A 29 0.491 2.592 6.878 1.00 0.00 C ATOM 397 OG SER A 29 0.091 1.726 7.929 1.00 0.00 O ATOM 0 H SER A 29 -1.934 1.979 7.027 1.00 0.00 H new ATOM 0 HA SER A 29 -0.476 4.511 6.960 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.789 2.004 6.010 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.363 3.168 7.187 1.00 0.00 H new ATOM 0 HG SER A 29 0.443 2.060 8.780 1.00 0.00 H new ATOM 403 N SER A 30 -1.207 4.899 4.573 1.00 0.00 N ATOM 404 CA SER A 30 -1.389 5.206 3.160 1.00 0.00 C ATOM 405 C SER A 30 -0.051 5.261 2.427 1.00 0.00 C ATOM 406 O SER A 30 0.769 6.150 2.675 1.00 0.00 O ATOM 407 CB SER A 30 -2.130 6.533 3.030 1.00 0.00 C ATOM 408 OG SER A 30 -2.244 7.178 4.291 1.00 0.00 O ATOM 0 H SER A 30 -1.517 5.638 5.204 1.00 0.00 H new ATOM 0 HA SER A 30 -1.977 4.413 2.699 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.601 7.182 2.332 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.123 6.360 2.615 1.00 0.00 H new ATOM 0 HG SER A 30 -1.787 8.044 4.258 1.00 0.00 H new ATOM 414 N TYR A 31 0.189 4.272 1.570 1.00 0.00 N ATOM 415 CA TYR A 31 1.464 4.156 0.871 1.00 0.00 C ATOM 416 C TYR A 31 1.262 3.981 -0.633 1.00 0.00 C ATOM 417 O TYR A 31 0.132 3.953 -1.118 1.00 0.00 O ATOM 418 CB TYR A 31 2.255 2.960 1.409 1.00 0.00 C ATOM 419 CG TYR A 31 2.779 3.141 2.817 1.00 0.00 C ATOM 420 CD1 TYR A 31 3.180 4.387 3.274 1.00 0.00 C ATOM 421 CD2 TYR A 31 2.862 2.064 3.691 1.00 0.00 C ATOM 422 CE1 TYR A 31 3.650 4.558 4.559 1.00 0.00 C ATOM 423 CE2 TYR A 31 3.330 2.228 4.981 1.00 0.00 C ATOM 424 CZ TYR A 31 3.721 3.479 5.409 1.00 0.00 C ATOM 425 OH TYR A 31 4.178 3.654 6.697 1.00 0.00 O ATOM 0 H TYR A 31 -0.484 3.539 1.343 1.00 0.00 H new ATOM 0 HA TYR A 31 2.018 5.079 1.045 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.617 2.076 1.382 1.00 0.00 H new ATOM 0 HB3 TYR A 31 3.096 2.767 0.743 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.123 5.238 2.612 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.556 1.084 3.357 1.00 0.00 H new ATOM 0 HE1 TYR A 31 3.961 5.535 4.897 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.389 1.382 5.649 1.00 0.00 H new ATOM 0 HH TYR A 31 4.166 2.795 7.168 1.00 0.00 H new ATOM 435 N HIS A 32 2.363 3.753 -1.343 1.00 0.00 N ATOM 436 CA HIS A 32 2.315 3.410 -2.761 1.00 0.00 C ATOM 437 C HIS A 32 3.092 2.114 -2.978 1.00 0.00 C ATOM 438 O HIS A 32 2.951 1.179 -2.197 1.00 0.00 O ATOM 439 CB HIS A 32 2.900 4.528 -3.629 1.00 0.00 C ATOM 440 CG HIS A 32 1.958 5.659 -3.906 1.00 0.00 C ATOM 441 ND1 HIS A 32 0.857 5.684 -4.684 1.00 0.00 N flip ATOM 442 CD2 HIS A 32 2.129 6.899 -3.345 1.00 0.00 C flip ATOM 443 CE1 HIS A 32 0.330 6.948 -4.605 1.00 0.00 C flip ATOM 444 NE2 HIS A 32 1.131 7.642 -3.785 1.00 0.00 N flip ATOM 0 H HIS A 32 3.306 3.800 -0.956 1.00 0.00 H new ATOM 0 HA HIS A 32 1.274 3.279 -3.057 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.789 4.924 -3.138 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.224 4.101 -4.578 1.00 0.00 H new ATOM 0 HD1 HIS A 32 0.485 4.907 -5.230 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.921 7.206 -2.678 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.555 7.312 -5.105 1.00 0.00 H new ATOM 452 N ILE A 33 3.956 2.066 -3.986 1.00 0.00 N ATOM 453 CA ILE A 33 4.745 0.862 -4.229 1.00 0.00 C ATOM 454 C ILE A 33 6.242 1.107 -4.055 1.00 0.00 C ATOM 455 O ILE A 33 7.046 0.189 -4.229 1.00 0.00 O ATOM 456 CB ILE A 33 4.486 0.273 -5.633 1.00 0.00 C ATOM 457 CG1 ILE A 33 4.590 1.356 -6.713 1.00 0.00 C ATOM 458 CG2 ILE A 33 3.122 -0.400 -5.673 1.00 0.00 C ATOM 459 CD1 ILE A 33 4.612 0.809 -8.126 1.00 0.00 C ATOM 0 H ILE A 33 4.127 2.831 -4.638 1.00 0.00 H new ATOM 0 HA ILE A 33 4.420 0.141 -3.479 1.00 0.00 H new ATOM 0 HB ILE A 33 5.252 -0.475 -5.840 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.747 2.040 -6.611 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.496 1.939 -6.544 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.949 -0.812 -6.667 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.091 -1.203 -4.937 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.348 0.332 -5.444 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.687 1.634 -8.834 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.470 0.148 -8.247 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.695 0.251 -8.314 1.00 0.00 H new ATOM 470 N HIS A 34 6.620 2.333 -3.703 1.00 0.00 N ATOM 471 CA HIS A 34 8.030 2.656 -3.491 1.00 0.00 C ATOM 472 C HIS A 34 8.208 3.587 -2.288 1.00 0.00 C ATOM 473 O HIS A 34 9.309 4.052 -1.995 1.00 0.00 O ATOM 474 CB HIS A 34 8.651 3.253 -4.776 1.00 0.00 C ATOM 475 CG HIS A 34 8.447 4.729 -4.974 1.00 0.00 C ATOM 476 ND1 HIS A 34 7.354 5.497 -4.748 1.00 0.00 N flip ATOM 477 CD2 HIS A 34 9.455 5.523 -5.469 1.00 0.00 C flip ATOM 478 CE1 HIS A 34 7.691 6.777 -5.105 1.00 0.00 C flip ATOM 479 NE2 HIS A 34 8.959 6.745 -5.531 1.00 0.00 N flip ATOM 0 H HIS A 34 5.978 3.113 -3.559 1.00 0.00 H new ATOM 0 HA HIS A 34 8.564 1.733 -3.264 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.722 3.051 -4.768 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.234 2.729 -5.636 1.00 0.00 H new ATOM 0 HD2 HIS A 34 10.450 5.210 -5.750 1.00 0.00 H new ATOM 0 HE1 HIS A 34 7.053 7.647 -5.052 1.00 0.00 H new ATOM 0 HE2 HIS A 34 9.476 7.560 -5.861 1.00 0.00 H new ATOM 487 N CYS A 35 7.115 3.810 -1.569 1.00 0.00 N ATOM 488 CA CYS A 35 7.118 4.651 -0.380 1.00 0.00 C ATOM 489 C CYS A 35 7.276 3.786 0.868 1.00 0.00 C ATOM 490 O CYS A 35 7.231 4.264 2.003 1.00 0.00 O ATOM 491 CB CYS A 35 5.813 5.445 -0.370 1.00 0.00 C ATOM 492 SG CYS A 35 5.217 5.735 -2.062 1.00 0.00 S ATOM 0 H CYS A 35 6.203 3.413 -1.794 1.00 0.00 H new ATOM 0 HA CYS A 35 7.957 5.347 -0.388 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.057 4.903 0.198 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.967 6.399 0.134 1.00 0.00 H new ATOM 0 HG CYS A 35 6.205 5.611 -2.897 1.00 0.00 H new ATOM 497 N LEU A 36 7.574 2.522 0.622 1.00 0.00 N ATOM 498 CA LEU A 36 7.858 1.566 1.679 1.00 0.00 C ATOM 499 C LEU A 36 9.240 0.962 1.461 1.00 0.00 C ATOM 500 O LEU A 36 9.993 1.427 0.605 1.00 0.00 O ATOM 501 CB LEU A 36 6.794 0.466 1.715 1.00 0.00 C ATOM 502 CG LEU A 36 6.054 0.221 0.396 1.00 0.00 C ATOM 503 CD1 LEU A 36 6.006 -1.262 0.079 1.00 0.00 C ATOM 504 CD2 LEU A 36 4.648 0.784 0.460 1.00 0.00 C ATOM 0 H LEU A 36 7.626 2.129 -0.318 1.00 0.00 H new ATOM 0 HA LEU A 36 7.839 2.084 2.638 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.269 -0.465 2.023 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.061 0.719 2.481 1.00 0.00 H new ATOM 0 HG LEU A 36 6.599 0.731 -0.398 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.477 -1.416 -0.861 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.021 -1.648 -0.009 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.485 -1.788 0.879 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.139 0.600 -0.486 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.099 0.300 1.268 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.694 1.857 0.645 1.00 0.00 H new ATOM 516 N ASN A 37 9.576 -0.060 2.233 1.00 0.00 N ATOM 517 CA ASN A 37 10.894 -0.676 2.139 1.00 0.00 C ATOM 518 C ASN A 37 10.996 -1.613 0.931 1.00 0.00 C ATOM 519 O ASN A 37 11.856 -1.412 0.074 1.00 0.00 O ATOM 520 CB ASN A 37 11.242 -1.421 3.430 1.00 0.00 C ATOM 521 CG ASN A 37 12.734 -1.458 3.688 1.00 0.00 C ATOM 522 OD1 ASN A 37 13.417 -0.438 3.594 1.00 0.00 O ATOM 523 ND2 ASN A 37 13.249 -2.632 4.013 1.00 0.00 N ATOM 0 H ASN A 37 8.959 -0.480 2.929 1.00 0.00 H new ATOM 0 HA ASN A 37 11.618 0.126 1.997 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.742 -0.940 4.271 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.860 -2.440 3.373 1.00 0.00 H new ATOM 0 HD21 ASN A 37 14.249 -2.717 4.197 1.00 0.00 H new ATOM 0 HD22 ASN A 37 12.647 -3.452 4.080 1.00 0.00 H new ATOM 530 N PRO A 38 10.116 -2.627 0.808 1.00 0.00 N ATOM 531 CA PRO A 38 10.136 -3.534 -0.339 1.00 0.00 C ATOM 532 C PRO A 38 9.358 -2.969 -1.532 1.00 0.00 C ATOM 533 O PRO A 38 8.140 -2.810 -1.471 1.00 0.00 O ATOM 534 CB PRO A 38 9.458 -4.787 0.208 1.00 0.00 C ATOM 535 CG PRO A 38 8.504 -4.295 1.247 1.00 0.00 C ATOM 536 CD PRO A 38 9.036 -2.978 1.753 1.00 0.00 C ATOM 0 HA PRO A 38 11.143 -3.709 -0.719 1.00 0.00 H new ATOM 0 HB2 PRO A 38 8.936 -5.328 -0.581 1.00 0.00 H new ATOM 0 HB3 PRO A 38 10.188 -5.474 0.637 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.507 -4.171 0.825 1.00 0.00 H new ATOM 0 HG3 PRO A 38 8.418 -5.014 2.062 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.258 -2.215 1.767 1.00 0.00 H new ATOM 0 HD3 PRO A 38 9.414 -3.068 2.772 1.00 0.00 H new ATOM 544 N PRO A 39 10.057 -2.609 -2.617 1.00 0.00 N ATOM 545 CA PRO A 39 9.425 -2.011 -3.797 1.00 0.00 C ATOM 546 C PRO A 39 8.573 -3.013 -4.573 1.00 0.00 C ATOM 547 O PRO A 39 9.077 -4.021 -5.072 1.00 0.00 O ATOM 548 CB PRO A 39 10.613 -1.542 -4.640 1.00 0.00 C ATOM 549 CG PRO A 39 11.740 -2.423 -4.228 1.00 0.00 C ATOM 550 CD PRO A 39 11.518 -2.727 -2.773 1.00 0.00 C ATOM 0 HA PRO A 39 8.738 -1.209 -3.528 1.00 0.00 H new ATOM 0 HB2 PRO A 39 10.405 -1.638 -5.706 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.842 -0.493 -4.453 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.756 -3.338 -4.820 1.00 0.00 H new ATOM 0 HG3 PRO A 39 12.699 -1.927 -4.381 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.870 -3.725 -2.513 1.00 0.00 H new ATOM 0 HD3 PRO A 39 12.049 -2.024 -2.130 1.00 0.00 H new ATOM 558 N LEU A 40 7.281 -2.737 -4.665 1.00 0.00 N ATOM 559 CA LEU A 40 6.362 -3.616 -5.377 1.00 0.00 C ATOM 560 C LEU A 40 6.200 -3.151 -6.818 1.00 0.00 C ATOM 561 O LEU A 40 6.099 -1.954 -7.082 1.00 0.00 O ATOM 562 CB LEU A 40 4.994 -3.646 -4.685 1.00 0.00 C ATOM 563 CG LEU A 40 5.033 -3.707 -3.159 1.00 0.00 C ATOM 564 CD1 LEU A 40 4.071 -2.690 -2.567 1.00 0.00 C ATOM 565 CD2 LEU A 40 4.690 -5.106 -2.679 1.00 0.00 C ATOM 0 H LEU A 40 6.844 -1.911 -4.256 1.00 0.00 H new ATOM 0 HA LEU A 40 6.779 -4.623 -5.370 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.436 -2.758 -4.982 1.00 0.00 H new ATOM 0 HB3 LEU A 40 4.439 -4.509 -5.052 1.00 0.00 H new ATOM 0 HG LEU A 40 6.042 -3.465 -2.825 1.00 0.00 H new ATOM 0 HD11 LEU A 40 4.109 -2.744 -1.479 1.00 0.00 H new ATOM 0 HD12 LEU A 40 4.355 -1.689 -2.891 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.058 -2.907 -2.906 1.00 0.00 H new ATOM 0 HD21 LEU A 40 4.722 -5.135 -1.590 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.690 -5.373 -3.020 1.00 0.00 H new ATOM 0 HD23 LEU A 40 5.412 -5.816 -3.082 1.00 0.00 H new ATOM 577 N PRO A 41 6.260 -4.083 -7.777 1.00 0.00 N ATOM 578 CA PRO A 41 6.178 -3.758 -9.201 1.00 0.00 C ATOM 579 C PRO A 41 4.744 -3.493 -9.660 1.00 0.00 C ATOM 580 O PRO A 41 4.520 -2.807 -10.659 1.00 0.00 O ATOM 581 CB PRO A 41 6.735 -5.009 -9.901 1.00 0.00 C ATOM 582 CG PRO A 41 7.263 -5.889 -8.813 1.00 0.00 C ATOM 583 CD PRO A 41 6.518 -5.509 -7.566 1.00 0.00 C ATOM 0 HA PRO A 41 6.728 -2.846 -9.432 1.00 0.00 H new ATOM 0 HB2 PRO A 41 5.956 -5.517 -10.470 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.523 -4.744 -10.605 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.108 -6.941 -9.054 1.00 0.00 H new ATOM 0 HG3 PRO A 41 8.336 -5.747 -8.684 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.594 -6.077 -7.455 1.00 0.00 H new ATOM 0 HD3 PRO A 41 7.111 -5.686 -6.669 1.00 0.00 H new ATOM 591 N GLU A 42 3.779 -4.075 -8.961 1.00 0.00 N ATOM 592 CA GLU A 42 2.378 -3.928 -9.329 1.00 0.00 C ATOM 593 C GLU A 42 1.587 -3.303 -8.190 1.00 0.00 C ATOM 594 O GLU A 42 1.896 -3.524 -7.015 1.00 0.00 O ATOM 595 CB GLU A 42 1.768 -5.284 -9.702 1.00 0.00 C ATOM 596 CG GLU A 42 2.771 -6.427 -9.732 1.00 0.00 C ATOM 597 CD GLU A 42 2.833 -7.185 -8.422 1.00 0.00 C ATOM 598 OE1 GLU A 42 3.466 -6.685 -7.471 1.00 0.00 O ATOM 599 OE2 GLU A 42 2.247 -8.284 -8.336 1.00 0.00 O ATOM 0 H GLU A 42 3.941 -4.653 -8.136 1.00 0.00 H new ATOM 0 HA GLU A 42 2.327 -3.270 -10.197 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.980 -5.525 -8.989 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.297 -5.202 -10.682 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.506 -7.116 -10.534 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.760 -6.031 -9.965 1.00 0.00 H new ATOM 606 N ILE A 43 0.560 -2.539 -8.542 1.00 0.00 N ATOM 607 CA ILE A 43 -0.300 -1.896 -7.551 1.00 0.00 C ATOM 608 C ILE A 43 -1.541 -2.742 -7.273 1.00 0.00 C ATOM 609 O ILE A 43 -2.464 -2.797 -8.084 1.00 0.00 O ATOM 610 CB ILE A 43 -0.751 -0.479 -7.990 1.00 0.00 C ATOM 611 CG1 ILE A 43 -1.088 -0.445 -9.486 1.00 0.00 C ATOM 612 CG2 ILE A 43 0.324 0.549 -7.664 1.00 0.00 C ATOM 613 CD1 ILE A 43 -2.469 0.102 -9.786 1.00 0.00 C ATOM 0 H ILE A 43 0.300 -2.348 -9.510 1.00 0.00 H new ATOM 0 HA ILE A 43 0.299 -1.803 -6.645 1.00 0.00 H new ATOM 0 HB ILE A 43 -1.654 -0.227 -7.434 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.346 0.163 -10.003 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.011 -1.454 -9.890 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.010 1.537 -7.979 1.00 0.00 H new ATOM 0 HG22 ILE A 43 0.509 0.554 -6.590 1.00 0.00 H new ATOM 0 HG23 ILE A 43 1.244 0.292 -8.189 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -2.637 0.096 -10.863 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -3.220 -0.519 -9.298 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -2.545 1.123 -9.413 1.00 0.00 H new ATOM 624 N PRO A 44 -1.590 -3.408 -6.114 1.00 0.00 N ATOM 625 CA PRO A 44 -2.738 -4.226 -5.727 1.00 0.00 C ATOM 626 C PRO A 44 -3.962 -3.369 -5.420 1.00 0.00 C ATOM 627 O PRO A 44 -3.924 -2.512 -4.533 1.00 0.00 O ATOM 628 CB PRO A 44 -2.267 -4.955 -4.460 1.00 0.00 C ATOM 629 CG PRO A 44 -0.802 -4.688 -4.359 1.00 0.00 C ATOM 630 CD PRO A 44 -0.555 -3.399 -5.081 1.00 0.00 C ATOM 0 HA PRO A 44 -3.041 -4.904 -6.525 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -2.793 -4.588 -3.579 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -2.466 -6.025 -4.527 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -0.492 -4.615 -3.317 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -0.228 -5.500 -4.806 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.651 -2.539 -4.419 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.446 -3.360 -5.511 1.00 0.00 H new ATOM 638 N ASN A 45 -5.023 -3.562 -6.189 1.00 0.00 N ATOM 639 CA ASN A 45 -6.242 -2.780 -6.018 1.00 0.00 C ATOM 640 C ASN A 45 -7.170 -3.444 -5.012 1.00 0.00 C ATOM 641 O ASN A 45 -8.052 -2.799 -4.446 1.00 0.00 O ATOM 642 CB ASN A 45 -6.964 -2.603 -7.356 1.00 0.00 C ATOM 643 CG ASN A 45 -7.912 -1.416 -7.355 1.00 0.00 C ATOM 644 OD1 ASN A 45 -7.843 -0.545 -6.487 1.00 0.00 O ATOM 645 ND2 ASN A 45 -8.804 -1.371 -8.331 1.00 0.00 N ATOM 0 H ASN A 45 -5.066 -4.253 -6.938 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.960 -1.797 -5.640 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -6.227 -2.474 -8.148 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.523 -3.510 -7.586 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.465 -0.596 -8.382 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.831 -2.111 -9.032 1.00 0.00 H new ATOM 652 N GLY A 46 -6.953 -4.730 -4.770 1.00 0.00 N ATOM 653 CA GLY A 46 -7.771 -5.450 -3.815 1.00 0.00 C ATOM 654 C GLY A 46 -7.264 -5.310 -2.395 1.00 0.00 C ATOM 655 O GLY A 46 -6.732 -4.265 -2.014 1.00 0.00 O ATOM 0 H GLY A 46 -6.225 -5.287 -5.218 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -8.796 -5.082 -3.869 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -7.796 -6.505 -4.086 1.00 0.00 H new ATOM 659 N GLU A 47 -7.407 -6.369 -1.615 1.00 0.00 N ATOM 660 CA GLU A 47 -6.942 -6.367 -0.237 1.00 0.00 C ATOM 661 C GLU A 47 -5.440 -6.576 -0.196 1.00 0.00 C ATOM 662 O GLU A 47 -4.955 -7.696 -0.346 1.00 0.00 O ATOM 663 CB GLU A 47 -7.638 -7.463 0.577 1.00 0.00 C ATOM 664 CG GLU A 47 -8.987 -7.049 1.135 1.00 0.00 C ATOM 665 CD GLU A 47 -10.037 -6.898 0.054 1.00 0.00 C ATOM 666 OE1 GLU A 47 -10.064 -7.734 -0.877 1.00 0.00 O ATOM 667 OE2 GLU A 47 -10.840 -5.946 0.130 1.00 0.00 O ATOM 0 H GLU A 47 -7.842 -7.242 -1.913 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.187 -5.400 0.203 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -7.771 -8.342 -0.054 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.989 -7.757 1.402 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.320 -7.791 1.860 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -8.882 -6.105 1.670 1.00 0.00 H new ATOM 674 N TRP A 48 -4.709 -5.503 0.027 1.00 0.00 N ATOM 675 CA TRP A 48 -3.272 -5.582 0.123 1.00 0.00 C ATOM 676 C TRP A 48 -2.858 -5.205 1.529 1.00 0.00 C ATOM 677 O TRP A 48 -3.368 -4.242 2.093 1.00 0.00 O ATOM 678 CB TRP A 48 -2.626 -4.659 -0.922 1.00 0.00 C ATOM 679 CG TRP A 48 -1.191 -4.307 -0.642 1.00 0.00 C ATOM 680 CD1 TRP A 48 -0.078 -4.973 -1.069 1.00 0.00 C ATOM 681 CD2 TRP A 48 -0.724 -3.186 0.110 1.00 0.00 C ATOM 682 NE1 TRP A 48 1.052 -4.330 -0.625 1.00 0.00 N ATOM 683 CE2 TRP A 48 0.682 -3.232 0.107 1.00 0.00 C ATOM 684 CE3 TRP A 48 -1.364 -2.154 0.791 1.00 0.00 C ATOM 685 CZ2 TRP A 48 1.455 -2.274 0.756 1.00 0.00 C ATOM 686 CZ3 TRP A 48 -0.601 -1.209 1.434 1.00 0.00 C ATOM 687 CH2 TRP A 48 0.797 -1.269 1.414 1.00 0.00 C ATOM 0 H TRP A 48 -5.091 -4.565 0.145 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.933 -6.597 -0.082 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -2.685 -5.140 -1.899 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.207 -3.739 -0.984 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -0.085 -5.872 -1.667 1.00 0.00 H new ATOM 0 HE1 TRP A 48 2.011 -4.623 -0.810 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -2.442 -2.097 0.814 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.534 -2.321 0.741 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.089 -0.405 1.965 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.368 -0.509 1.927 1.00 0.00 H new ATOM 698 N LEU A 49 -2.029 -6.024 2.132 1.00 0.00 N ATOM 699 CA LEU A 49 -1.588 -5.782 3.486 1.00 0.00 C ATOM 700 C LEU A 49 -0.255 -5.057 3.452 1.00 0.00 C ATOM 701 O LEU A 49 0.565 -5.314 2.567 1.00 0.00 O ATOM 702 CB LEU A 49 -1.485 -7.106 4.246 1.00 0.00 C ATOM 703 CG LEU A 49 -2.798 -7.586 4.869 1.00 0.00 C ATOM 704 CD1 LEU A 49 -3.779 -8.048 3.803 1.00 0.00 C ATOM 705 CD2 LEU A 49 -2.542 -8.699 5.871 1.00 0.00 C ATOM 0 H LEU A 49 -1.645 -6.867 1.705 1.00 0.00 H new ATOM 0 HA LEU A 49 -2.311 -5.155 4.009 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.119 -7.874 3.564 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -0.741 -7.000 5.035 1.00 0.00 H new ATOM 0 HG LEU A 49 -3.244 -6.741 5.394 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -4.701 -8.383 4.278 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -3.998 -7.221 3.127 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -3.342 -8.872 3.239 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.488 -9.025 6.302 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -2.064 -9.539 5.367 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -1.890 -8.332 6.664 1.00 0.00 H new ATOM 717 N CYS A 50 -0.101 -4.064 4.321 1.00 0.00 N ATOM 718 CA CYS A 50 1.078 -3.207 4.316 1.00 0.00 C ATOM 719 C CYS A 50 2.363 -4.039 4.401 1.00 0.00 C ATOM 720 O CYS A 50 2.326 -5.214 4.766 1.00 0.00 O ATOM 721 CB CYS A 50 0.995 -2.204 5.474 1.00 0.00 C ATOM 722 SG CYS A 50 1.315 -2.920 7.113 1.00 0.00 S ATOM 0 H CYS A 50 -0.784 -3.832 5.043 1.00 0.00 H new ATOM 0 HA CYS A 50 1.107 -2.656 3.376 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.711 -1.402 5.296 1.00 0.00 H new ATOM 0 HB3 CYS A 50 0.003 -1.752 5.476 1.00 0.00 H new ATOM 0 HG CYS A 50 0.403 -3.806 7.385 1.00 0.00 H new ATOM 727 N PRO A 51 3.519 -3.451 4.045 1.00 0.00 N ATOM 728 CA PRO A 51 4.810 -4.155 4.040 1.00 0.00 C ATOM 729 C PRO A 51 5.148 -4.808 5.382 1.00 0.00 C ATOM 730 O PRO A 51 6.017 -5.678 5.459 1.00 0.00 O ATOM 731 CB PRO A 51 5.831 -3.053 3.713 1.00 0.00 C ATOM 732 CG PRO A 51 5.095 -1.763 3.862 1.00 0.00 C ATOM 733 CD PRO A 51 3.659 -2.069 3.570 1.00 0.00 C ATOM 0 HA PRO A 51 4.802 -4.978 3.325 1.00 0.00 H new ATOM 0 HB2 PRO A 51 6.685 -3.097 4.389 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.220 -3.167 2.701 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.211 -1.362 4.869 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.481 -1.012 3.173 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.986 -1.391 4.094 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.435 -1.982 2.507 1.00 0.00 H new ATOM 741 N ARG A 52 4.421 -4.435 6.422 1.00 0.00 N ATOM 742 CA ARG A 52 4.620 -5.020 7.733 1.00 0.00 C ATOM 743 C ARG A 52 3.729 -6.243 7.912 1.00 0.00 C ATOM 744 O ARG A 52 4.215 -7.330 8.224 1.00 0.00 O ATOM 745 CB ARG A 52 4.333 -3.989 8.822 1.00 0.00 C ATOM 746 CG ARG A 52 5.159 -2.719 8.686 1.00 0.00 C ATOM 747 CD ARG A 52 4.403 -1.642 7.926 1.00 0.00 C ATOM 748 NE ARG A 52 4.273 -0.410 8.700 1.00 0.00 N ATOM 749 CZ ARG A 52 3.123 0.234 8.887 1.00 0.00 C ATOM 750 NH1 ARG A 52 1.992 -0.247 8.377 1.00 0.00 N ATOM 751 NH2 ARG A 52 3.104 1.356 9.596 1.00 0.00 N ATOM 0 H ARG A 52 3.687 -3.728 6.381 1.00 0.00 H new ATOM 0 HA ARG A 52 5.660 -5.336 7.817 1.00 0.00 H new ATOM 0 HB2 ARG A 52 3.275 -3.729 8.796 1.00 0.00 H new ATOM 0 HB3 ARG A 52 4.528 -4.437 9.796 1.00 0.00 H new ATOM 0 HG2 ARG A 52 5.425 -2.349 9.676 1.00 0.00 H new ATOM 0 HG3 ARG A 52 6.092 -2.944 8.169 1.00 0.00 H new ATOM 0 HD2 ARG A 52 4.920 -1.429 6.990 1.00 0.00 H new ATOM 0 HD3 ARG A 52 3.411 -2.012 7.665 1.00 0.00 H new ATOM 0 HE ARG A 52 5.115 -0.019 9.123 1.00 0.00 H new ATOM 0 HH11 ARG A 52 2.003 -1.114 7.839 1.00 0.00 H new ATOM 0 HH12 ARG A 52 1.114 0.251 8.524 1.00 0.00 H new ATOM 0 HH21 ARG A 52 3.968 1.722 9.995 1.00 0.00 H new ATOM 0 HH22 ARG A 52 2.225 1.852 9.742 1.00 0.00 H new ATOM 765 N CYS A 53 2.439 -6.075 7.648 1.00 0.00 N ATOM 766 CA CYS A 53 1.487 -7.175 7.745 1.00 0.00 C ATOM 767 C CYS A 53 1.756 -8.229 6.679 1.00 0.00 C ATOM 768 O CYS A 53 1.520 -9.420 6.889 1.00 0.00 O ATOM 769 CB CYS A 53 0.070 -6.648 7.587 1.00 0.00 C ATOM 770 SG CYS A 53 -0.470 -5.565 8.943 1.00 0.00 S ATOM 0 H CYS A 53 2.027 -5.186 7.365 1.00 0.00 H new ATOM 0 HA CYS A 53 1.603 -7.636 8.726 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -0.000 -6.100 6.648 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.615 -7.493 7.515 1.00 0.00 H new ATOM 0 HG CYS A 53 -1.769 -5.542 8.989 1.00 0.00 H new