USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 168 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 LYS NZ :NH3+ 164:sc= -0.122 (180deg=-0.527) USER MOD Set 1.2: A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.094) USER MOD Single : A 20 CYS SG : rot -65:sc= -1.42! USER MOD Single : A 25 HIS : no HE2:sc= -4.54! C(o=-4.5!,f=-9.8!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 6 -3.984 -6.923 0.551 1.00 0.00 N ATOM 92 CA ILE A 6 -3.097 -7.579 -0.402 1.00 0.00 C ATOM 93 C ILE A 6 -1.703 -6.961 -0.364 1.00 0.00 C ATOM 94 O ILE A 6 -1.549 -5.745 -0.476 1.00 0.00 O ATOM 95 CB ILE A 6 -3.654 -7.493 -1.838 1.00 0.00 C ATOM 96 CG1 ILE A 6 -2.777 -8.296 -2.801 1.00 0.00 C ATOM 97 CG2 ILE A 6 -3.752 -6.042 -2.288 1.00 0.00 C ATOM 98 CD1 ILE A 6 -3.044 -9.786 -2.763 1.00 0.00 C ATOM 0 HA ILE A 6 -3.033 -8.628 -0.112 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.656 -7.922 -1.845 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.938 -7.932 -3.816 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.729 -8.117 -2.561 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.147 -6.002 -3.303 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.417 -5.497 -1.618 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.762 -5.586 -2.265 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.387 -10.292 -3.471 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.855 -10.164 -1.758 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.083 -9.976 -3.033 1.00 0.00 H new ATOM 110 N LEU A 7 -0.689 -7.806 -0.204 1.00 0.00 N ATOM 111 CA LEU A 7 0.693 -7.342 -0.151 1.00 0.00 C ATOM 112 C LEU A 7 1.046 -6.532 -1.394 1.00 0.00 C ATOM 113 O LEU A 7 0.684 -6.903 -2.511 1.00 0.00 O ATOM 114 CB LEU A 7 1.646 -8.531 -0.016 1.00 0.00 C ATOM 115 CG LEU A 7 1.435 -9.396 1.228 1.00 0.00 C ATOM 116 CD1 LEU A 7 2.515 -10.462 1.324 1.00 0.00 C ATOM 117 CD2 LEU A 7 1.419 -8.533 2.483 1.00 0.00 C ATOM 0 H LEU A 7 -0.799 -8.816 -0.109 1.00 0.00 H new ATOM 0 HA LEU A 7 0.799 -6.697 0.721 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.543 -9.161 -0.899 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.670 -8.157 -0.010 1.00 0.00 H new ATOM 0 HG LEU A 7 0.469 -9.893 1.143 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.350 -11.068 2.215 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.478 -11.098 0.440 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.493 -9.985 1.386 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.268 -9.166 3.358 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.369 -8.007 2.575 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.608 -7.808 2.415 1.00 0.00 H new ATOM 129 N LEU A 8 1.753 -5.425 -1.194 1.00 0.00 N ATOM 130 CA LEU A 8 2.152 -4.565 -2.303 1.00 0.00 C ATOM 131 C LEU A 8 3.316 -3.668 -1.898 1.00 0.00 C ATOM 132 O LEU A 8 3.170 -2.800 -1.040 1.00 0.00 O ATOM 133 CB LEU A 8 0.968 -3.713 -2.766 1.00 0.00 C ATOM 134 CG LEU A 8 0.780 -3.635 -4.282 1.00 0.00 C ATOM 135 CD1 LEU A 8 -0.220 -4.681 -4.750 1.00 0.00 C ATOM 136 CD2 LEU A 8 0.329 -2.242 -4.693 1.00 0.00 C ATOM 0 H LEU A 8 2.061 -5.102 -0.277 1.00 0.00 H new ATOM 0 HA LEU A 8 2.476 -5.199 -3.128 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.056 -4.113 -2.322 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.094 -2.702 -2.378 1.00 0.00 H new ATOM 0 HG LEU A 8 1.739 -3.839 -4.759 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.341 -4.611 -5.831 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.144 -5.675 -4.490 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.181 -4.508 -4.265 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.200 -2.206 -5.775 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.618 -2.008 -4.207 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.081 -1.513 -4.392 1.00 0.00 H new ATOM 148 N GLU A 9 4.470 -3.890 -2.522 1.00 0.00 N ATOM 149 CA GLU A 9 5.666 -3.107 -2.226 1.00 0.00 C ATOM 150 C GLU A 9 5.885 -2.019 -3.273 1.00 0.00 C ATOM 151 O GLU A 9 5.876 -2.289 -4.474 1.00 0.00 O ATOM 152 CB GLU A 9 6.892 -4.019 -2.164 1.00 0.00 C ATOM 153 CG GLU A 9 7.023 -4.943 -3.364 1.00 0.00 C ATOM 154 CD GLU A 9 6.445 -6.320 -3.104 1.00 0.00 C ATOM 155 OE1 GLU A 9 6.395 -6.731 -1.925 1.00 0.00 O ATOM 156 OE2 GLU A 9 6.042 -6.989 -4.079 1.00 0.00 O ATOM 0 H GLU A 9 4.602 -4.606 -3.236 1.00 0.00 H new ATOM 0 HA GLU A 9 5.522 -2.628 -1.258 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.789 -3.404 -2.090 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.842 -4.620 -1.256 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.517 -4.496 -4.219 1.00 0.00 H new ATOM 0 HG3 GLU A 9 8.075 -5.039 -3.631 1.00 0.00 H new ATOM 163 N CYS A 10 6.077 -0.786 -2.809 1.00 0.00 N ATOM 164 CA CYS A 10 6.295 0.341 -3.709 1.00 0.00 C ATOM 165 C CYS A 10 7.048 1.465 -3.003 1.00 0.00 C ATOM 166 O CYS A 10 7.042 1.554 -1.776 1.00 0.00 O ATOM 167 CB CYS A 10 4.957 0.867 -4.247 1.00 0.00 C ATOM 168 SG CYS A 10 3.487 0.030 -3.565 1.00 0.00 S ATOM 0 H CYS A 10 6.086 -0.544 -1.818 1.00 0.00 H new ATOM 0 HA CYS A 10 6.900 -0.010 -4.545 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.886 1.933 -4.030 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.949 0.761 -5.332 1.00 0.00 H new ATOM 173 N LYS A 11 7.693 2.322 -3.788 1.00 0.00 N ATOM 174 CA LYS A 11 8.447 3.443 -3.238 1.00 0.00 C ATOM 175 C LYS A 11 7.519 4.611 -2.920 1.00 0.00 C ATOM 176 O LYS A 11 7.426 5.049 -1.773 1.00 0.00 O ATOM 177 CB LYS A 11 9.530 3.888 -4.222 1.00 0.00 C ATOM 178 CG LYS A 11 10.603 2.838 -4.461 1.00 0.00 C ATOM 179 CD LYS A 11 11.879 3.457 -5.010 1.00 0.00 C ATOM 180 CE LYS A 11 13.106 2.654 -4.609 1.00 0.00 C ATOM 181 NZ LYS A 11 13.012 1.237 -5.058 1.00 0.00 N ATOM 0 H LYS A 11 7.709 2.262 -4.806 1.00 0.00 H new ATOM 0 HA LYS A 11 8.922 3.115 -2.313 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.063 4.141 -5.174 1.00 0.00 H new ATOM 0 HB3 LYS A 11 10.000 4.797 -3.846 1.00 0.00 H new ATOM 0 HG2 LYS A 11 10.821 2.321 -3.527 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.231 2.089 -5.160 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.819 3.513 -6.097 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.976 4.479 -4.643 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.997 3.113 -5.038 1.00 0.00 H new ATOM 0 HE3 LYS A 11 13.222 2.685 -3.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.908 0.749 -4.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.237 0.763 -4.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.825 1.209 -6.081 1.00 0.00 H new ATOM 195 N LYS A 12 6.829 5.106 -3.942 1.00 0.00 N ATOM 196 CA LYS A 12 5.901 6.219 -3.771 1.00 0.00 C ATOM 197 C LYS A 12 4.558 5.719 -3.250 1.00 0.00 C ATOM 198 O LYS A 12 3.994 4.761 -3.781 1.00 0.00 O ATOM 199 CB LYS A 12 5.706 6.958 -5.095 1.00 0.00 C ATOM 200 CG LYS A 12 4.917 8.250 -4.959 1.00 0.00 C ATOM 201 CD LYS A 12 5.241 9.221 -6.083 1.00 0.00 C ATOM 202 CE LYS A 12 4.450 10.512 -5.949 1.00 0.00 C ATOM 203 NZ LYS A 12 4.507 11.057 -4.564 1.00 0.00 N ATOM 0 H LYS A 12 6.894 4.754 -4.897 1.00 0.00 H new ATOM 0 HA LYS A 12 6.324 6.909 -3.042 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.683 7.182 -5.524 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.193 6.300 -5.797 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.850 8.028 -4.965 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.141 8.715 -3.999 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.308 9.444 -6.076 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.019 8.755 -7.043 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.842 11.252 -6.647 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.411 10.332 -6.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.198 12.050 -4.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.880 10.502 -3.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.483 11.000 -4.208 1.00 0.00 H new ATOM 217 N ASP A 13 4.052 6.362 -2.202 1.00 0.00 N ATOM 218 CA ASP A 13 2.781 5.968 -1.610 1.00 0.00 C ATOM 219 C ASP A 13 1.651 6.037 -2.629 1.00 0.00 C ATOM 220 O ASP A 13 0.732 5.217 -2.605 1.00 0.00 O ATOM 221 CB ASP A 13 2.451 6.837 -0.395 1.00 0.00 C ATOM 222 CG ASP A 13 3.592 6.895 0.602 1.00 0.00 C ATOM 223 OD1 ASP A 13 4.739 7.146 0.176 1.00 0.00 O ATOM 224 OD2 ASP A 13 3.339 6.689 1.807 1.00 0.00 O ATOM 0 H ASP A 13 4.502 7.156 -1.747 1.00 0.00 H new ATOM 0 HA ASP A 13 2.880 4.934 -1.281 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.212 7.847 -0.728 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.561 6.445 0.098 1.00 0.00 H new ATOM 229 N SER A 14 1.728 7.013 -3.524 1.00 0.00 N ATOM 230 CA SER A 14 0.717 7.185 -4.559 1.00 0.00 C ATOM 231 C SER A 14 0.531 5.898 -5.358 1.00 0.00 C ATOM 232 O SER A 14 -0.571 5.589 -5.812 1.00 0.00 O ATOM 233 CB SER A 14 1.103 8.330 -5.497 1.00 0.00 C ATOM 234 OG SER A 14 1.078 9.575 -4.820 1.00 0.00 O ATOM 0 H SER A 14 2.482 7.699 -3.554 1.00 0.00 H new ATOM 0 HA SER A 14 -0.227 7.429 -4.071 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.099 8.153 -5.902 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.416 8.359 -6.343 1.00 0.00 H new ATOM 0 HG SER A 14 1.330 10.290 -5.441 1.00 0.00 H new ATOM 239 N ASP A 15 1.622 5.156 -5.534 1.00 0.00 N ATOM 240 CA ASP A 15 1.592 3.907 -6.285 1.00 0.00 C ATOM 241 C ASP A 15 0.506 2.965 -5.772 1.00 0.00 C ATOM 242 O ASP A 15 -0.087 2.213 -6.547 1.00 0.00 O ATOM 243 CB ASP A 15 2.955 3.217 -6.217 1.00 0.00 C ATOM 244 CG ASP A 15 3.213 2.327 -7.417 1.00 0.00 C ATOM 245 OD1 ASP A 15 2.233 1.910 -8.068 1.00 0.00 O ATOM 246 OD2 ASP A 15 4.396 2.048 -7.706 1.00 0.00 O ATOM 0 H ASP A 15 2.541 5.401 -5.164 1.00 0.00 H new ATOM 0 HA ASP A 15 1.360 4.152 -7.322 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.739 3.972 -6.153 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.012 2.620 -5.307 1.00 0.00 H new ATOM 251 N CYS A 16 0.263 2.991 -4.463 1.00 0.00 N ATOM 252 CA CYS A 16 -0.739 2.118 -3.852 1.00 0.00 C ATOM 253 C CYS A 16 -2.043 2.128 -4.638 1.00 0.00 C ATOM 254 O CYS A 16 -2.231 2.930 -5.552 1.00 0.00 O ATOM 255 CB CYS A 16 -1.009 2.521 -2.397 1.00 0.00 C ATOM 256 SG CYS A 16 -1.488 1.138 -1.306 1.00 0.00 S ATOM 0 H CYS A 16 0.744 3.605 -3.806 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.333 1.106 -3.869 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.114 2.994 -1.992 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.800 3.270 -2.382 1.00 0.00 H new ATOM 261 N LEU A 17 -2.935 1.226 -4.265 1.00 0.00 N ATOM 262 CA LEU A 17 -4.232 1.108 -4.918 1.00 0.00 C ATOM 263 C LEU A 17 -5.334 1.650 -4.019 1.00 0.00 C ATOM 264 O LEU A 17 -5.144 1.798 -2.811 1.00 0.00 O ATOM 265 CB LEU A 17 -4.517 -0.352 -5.275 1.00 0.00 C ATOM 266 CG LEU A 17 -4.509 -1.322 -4.089 1.00 0.00 C ATOM 267 CD1 LEU A 17 -5.916 -1.821 -3.794 1.00 0.00 C ATOM 268 CD2 LEU A 17 -3.574 -2.492 -4.361 1.00 0.00 C ATOM 0 H LEU A 17 -2.785 0.559 -3.508 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.209 1.697 -5.835 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.490 -0.408 -5.764 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.776 -0.684 -6.002 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.144 -0.787 -3.212 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.888 -2.508 -2.949 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.559 -0.975 -3.553 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.310 -2.338 -4.669 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.582 -3.170 -3.508 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.908 -3.025 -5.251 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.562 -2.120 -4.519 1.00 0.00 H new ATOM 280 N ALA A 18 -6.486 1.948 -4.610 1.00 0.00 N ATOM 281 CA ALA A 18 -7.611 2.478 -3.850 1.00 0.00 C ATOM 282 C ALA A 18 -7.165 3.659 -2.986 1.00 0.00 C ATOM 283 O ALA A 18 -6.282 4.421 -3.383 1.00 0.00 O ATOM 284 CB ALA A 18 -8.227 1.374 -2.999 1.00 0.00 C ATOM 0 H ALA A 18 -6.664 1.832 -5.608 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.370 2.842 -4.543 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.067 1.777 -2.433 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.577 0.569 -3.645 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.478 0.986 -2.309 1.00 0.00 H new ATOM 290 N GLU A 19 -7.766 3.812 -1.810 1.00 0.00 N ATOM 291 CA GLU A 19 -7.407 4.903 -0.915 1.00 0.00 C ATOM 292 C GLU A 19 -6.441 4.426 0.166 1.00 0.00 C ATOM 293 O GLU A 19 -6.730 4.529 1.359 1.00 0.00 O ATOM 294 CB GLU A 19 -8.662 5.497 -0.273 1.00 0.00 C ATOM 295 CG GLU A 19 -8.490 6.937 0.182 1.00 0.00 C ATOM 296 CD GLU A 19 -8.810 7.938 -0.911 1.00 0.00 C ATOM 297 OE1 GLU A 19 -10.006 8.239 -1.107 1.00 0.00 O ATOM 298 OE2 GLU A 19 -7.865 8.418 -1.572 1.00 0.00 O ATOM 0 H GLU A 19 -8.500 3.197 -1.457 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.910 5.674 -1.503 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.484 5.446 -0.987 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.946 4.886 0.584 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.137 7.122 1.040 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.464 7.088 0.518 1.00 0.00 H new ATOM 305 N CYS A 20 -5.285 3.912 -0.253 1.00 0.00 N ATOM 306 CA CYS A 20 -4.282 3.433 0.685 1.00 0.00 C ATOM 307 C CYS A 20 -2.924 4.020 0.334 1.00 0.00 C ATOM 308 O CYS A 20 -2.826 4.904 -0.517 1.00 0.00 O ATOM 309 CB CYS A 20 -4.223 1.903 0.673 1.00 0.00 C ATOM 310 SG CYS A 20 -5.083 1.119 2.075 1.00 0.00 S ATOM 0 H CYS A 20 -5.024 3.819 -1.235 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.557 3.756 1.689 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.660 1.540 -0.257 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.179 1.590 0.679 1.00 0.00 H new ATOM 0 HG CYS A 20 -4.473 1.421 3.182 1.00 0.00 H new ATOM 315 N VAL A 21 -1.878 3.537 0.989 1.00 0.00 N ATOM 316 CA VAL A 21 -0.539 4.040 0.724 1.00 0.00 C ATOM 317 C VAL A 21 0.472 2.909 0.571 1.00 0.00 C ATOM 318 O VAL A 21 0.256 1.789 1.033 1.00 0.00 O ATOM 319 CB VAL A 21 -0.067 5.003 1.834 1.00 0.00 C ATOM 320 CG1 VAL A 21 -1.070 6.130 2.022 1.00 0.00 C ATOM 321 CG2 VAL A 21 0.155 4.257 3.142 1.00 0.00 C ATOM 0 H VAL A 21 -1.929 2.807 1.699 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.596 4.585 -0.218 1.00 0.00 H new ATOM 0 HB VAL A 21 0.885 5.436 1.527 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.722 6.800 2.808 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.171 6.686 1.090 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.037 5.713 2.303 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.487 4.957 3.908 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.778 3.790 3.457 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.915 3.489 2.998 1.00 0.00 H new ATOM 331 N CYS A 22 1.578 3.235 -0.078 1.00 0.00 N ATOM 332 CA CYS A 22 2.661 2.286 -0.312 1.00 0.00 C ATOM 333 C CYS A 22 3.770 2.502 0.713 1.00 0.00 C ATOM 334 O CYS A 22 4.156 3.637 0.991 1.00 0.00 O ATOM 335 CB CYS A 22 3.215 2.450 -1.736 1.00 0.00 C ATOM 336 SG CYS A 22 2.273 1.555 -3.009 1.00 0.00 S ATOM 0 H CYS A 22 1.753 4.165 -0.459 1.00 0.00 H new ATOM 0 HA CYS A 22 2.272 1.273 -0.206 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.229 3.510 -1.989 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.248 2.104 -1.754 1.00 0.00 H new ATOM 341 N LEU A 23 4.267 1.413 1.287 1.00 0.00 N ATOM 342 CA LEU A 23 5.314 1.495 2.298 1.00 0.00 C ATOM 343 C LEU A 23 6.688 1.204 1.705 1.00 0.00 C ATOM 344 O LEU A 23 6.832 0.359 0.821 1.00 0.00 O ATOM 345 CB LEU A 23 5.020 0.523 3.440 1.00 0.00 C ATOM 346 CG LEU A 23 3.618 0.640 4.042 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.154 -0.702 4.588 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.595 1.700 5.135 1.00 0.00 C ATOM 0 H LEU A 23 3.962 0.464 1.070 1.00 0.00 H new ATOM 0 HA LEU A 23 5.325 2.514 2.685 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.159 -0.495 3.076 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.753 0.682 4.231 1.00 0.00 H new ATOM 0 HG LEU A 23 2.930 0.943 3.253 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.155 -0.597 5.011 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.131 -1.435 3.781 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.843 -1.037 5.363 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.591 1.770 5.552 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.297 1.426 5.923 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.881 2.664 4.713 1.00 0.00 H new ATOM 360 N GLU A 24 7.694 1.922 2.199 1.00 0.00 N ATOM 361 CA GLU A 24 9.066 1.762 1.728 1.00 0.00 C ATOM 362 C GLU A 24 9.539 0.317 1.860 1.00 0.00 C ATOM 363 O GLU A 24 10.111 -0.241 0.924 1.00 0.00 O ATOM 364 CB GLU A 24 10.004 2.690 2.504 1.00 0.00 C ATOM 365 CG GLU A 24 9.776 2.674 4.008 1.00 0.00 C ATOM 366 CD GLU A 24 9.615 4.065 4.589 1.00 0.00 C ATOM 367 OE1 GLU A 24 8.994 4.919 3.923 1.00 0.00 O ATOM 368 OE2 GLU A 24 10.111 4.300 5.712 1.00 0.00 O ATOM 0 H GLU A 24 7.582 2.624 2.930 1.00 0.00 H new ATOM 0 HA GLU A 24 9.086 2.028 0.671 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.035 2.403 2.299 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.878 3.709 2.137 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.885 2.086 4.230 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.616 2.177 4.494 1.00 0.00 H new ATOM 375 N HIS A 25 9.303 -0.287 3.023 1.00 0.00 N ATOM 376 CA HIS A 25 9.718 -1.670 3.254 1.00 0.00 C ATOM 377 C HIS A 25 9.150 -2.587 2.180 1.00 0.00 C ATOM 378 O HIS A 25 9.718 -3.638 1.882 1.00 0.00 O ATOM 379 CB HIS A 25 9.297 -2.163 4.647 1.00 0.00 C ATOM 380 CG HIS A 25 8.076 -1.498 5.204 1.00 0.00 C ATOM 381 ND1 HIS A 25 8.124 -0.326 5.928 1.00 0.00 N ATOM 382 CD2 HIS A 25 6.771 -1.857 5.158 1.00 0.00 C ATOM 383 CE1 HIS A 25 6.903 0.007 6.305 1.00 0.00 C ATOM 384 NE2 HIS A 25 6.063 -0.905 5.851 1.00 0.00 N ATOM 0 H HIS A 25 8.832 0.154 3.813 1.00 0.00 H new ATOM 0 HA HIS A 25 10.807 -1.696 3.204 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.119 -3.237 4.599 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.126 -2.008 5.338 1.00 0.00 H new ATOM 0 HD1 HIS A 25 8.971 0.202 6.140 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.363 -2.729 4.668 1.00 0.00 H new ATOM 0 HE1 HIS A 25 6.637 0.878 6.886 1.00 0.00 H new ATOM 393 N GLY A 26 8.033 -2.175 1.589 1.00 0.00 N ATOM 394 CA GLY A 26 7.419 -2.962 0.540 1.00 0.00 C ATOM 395 C GLY A 26 6.079 -3.546 0.941 1.00 0.00 C ATOM 396 O GLY A 26 5.928 -4.765 1.017 1.00 0.00 O ATOM 0 H GLY A 26 7.544 -1.310 1.819 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.287 -2.338 -0.344 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.093 -3.772 0.260 1.00 0.00 H new ATOM 400 N TYR A 27 5.103 -2.675 1.186 1.00 0.00 N ATOM 401 CA TYR A 27 3.765 -3.114 1.572 1.00 0.00 C ATOM 402 C TYR A 27 2.764 -1.965 1.488 1.00 0.00 C ATOM 403 O TYR A 27 3.091 -0.819 1.798 1.00 0.00 O ATOM 404 CB TYR A 27 3.777 -3.684 2.992 1.00 0.00 C ATOM 405 CG TYR A 27 4.263 -5.113 3.076 1.00 0.00 C ATOM 406 CD1 TYR A 27 3.818 -6.073 2.175 1.00 0.00 C ATOM 407 CD2 TYR A 27 5.167 -5.502 4.056 1.00 0.00 C ATOM 408 CE1 TYR A 27 4.262 -7.381 2.250 1.00 0.00 C ATOM 409 CE2 TYR A 27 5.615 -6.807 4.136 1.00 0.00 C ATOM 410 CZ TYR A 27 5.160 -7.742 3.231 1.00 0.00 C ATOM 411 OH TYR A 27 5.604 -9.042 3.308 1.00 0.00 O ATOM 0 H TYR A 27 5.213 -1.663 1.124 1.00 0.00 H new ATOM 0 HA TYR A 27 3.458 -3.894 0.875 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.412 -3.058 3.619 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.769 -3.629 3.403 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.115 -5.794 1.404 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.526 -4.773 4.767 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.906 -8.116 1.543 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.318 -7.093 4.904 1.00 0.00 H new ATOM 0 HH TYR A 27 6.233 -9.129 4.054 1.00 0.00 H new ATOM 421 N CYS A 28 1.542 -2.281 1.070 1.00 0.00 N ATOM 422 CA CYS A 28 0.488 -1.277 0.947 1.00 0.00 C ATOM 423 C CYS A 28 -0.436 -1.315 2.161 1.00 0.00 C ATOM 424 O CYS A 28 -1.099 -2.321 2.418 1.00 0.00 O ATOM 425 CB CYS A 28 -0.329 -1.509 -0.328 1.00 0.00 C ATOM 426 SG CYS A 28 -0.055 -0.267 -1.632 1.00 0.00 S ATOM 0 H CYS A 28 1.256 -3.225 0.810 1.00 0.00 H new ATOM 0 HA CYS A 28 0.962 -0.297 0.893 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.088 -2.495 -0.725 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.388 -1.520 -0.070 1.00 0.00 H new ATOM 431 N GLY A 29 -0.474 -0.214 2.904 1.00 0.00 N ATOM 432 CA GLY A 29 -1.319 -0.142 4.082 1.00 0.00 C ATOM 433 C GLY A 29 -2.496 0.795 3.895 1.00 0.00 C ATOM 434 O GLY A 29 -3.555 0.548 4.509 1.00 0.00 O ATOM 435 OXT GLY A 29 -2.359 1.776 3.134 1.00 0.00 O ATOM 0 H GLY A 29 0.065 0.630 2.712 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.687 -1.139 4.323 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.724 0.192 4.932 1.00 0.00 H new