USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 159 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 25 ASN : amide:sc= -2.22! C(o=-2.2!,f=-3.5!) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 24 THR OG1 : rot -71:sc= 1.14 USER MOD Set 2.2: A 27 GLN : amide:sc= 0.982 X(o=2.1,f=2) USER MOD Set 3.1: A 15 CYS SG : rot 90:sc= -0.53 USER MOD Set 3.2: A 18 CYS SG : rot 180:sc= 0.177 USER MOD Set 3.3: A 31 HIS : no HD1:sc= -0.327 K(o=-0.68,f=-3.2) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 74:sc= 1.02 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -2.481 -10.381 -2.717 1.00 0.00 N ATOM 100 CA LYS A 11 -3.359 -9.221 -2.621 1.00 0.00 C ATOM 101 C LYS A 11 -3.690 -8.673 -4.005 1.00 0.00 C ATOM 102 O LYS A 11 -2.971 -8.901 -4.978 1.00 0.00 O ATOM 103 CB LYS A 11 -2.704 -8.129 -1.772 1.00 0.00 C ATOM 104 CG LYS A 11 -2.962 -8.279 -0.283 1.00 0.00 C ATOM 105 CD LYS A 11 -1.991 -7.448 0.539 1.00 0.00 C ATOM 106 CE LYS A 11 -2.226 -7.628 2.031 1.00 0.00 C ATOM 107 NZ LYS A 11 -1.424 -8.754 2.586 1.00 0.00 N ATOM 0 HA LYS A 11 -4.286 -9.537 -2.143 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.628 -8.139 -1.949 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.071 -7.156 -2.100 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.984 -7.974 -0.058 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.873 -9.328 -0.001 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.968 -7.734 0.294 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.099 -6.395 0.277 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.969 -6.707 2.553 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.285 -7.812 2.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.612 -8.845 3.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.688 -9.638 2.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.412 -8.567 2.436 1.00 0.00 H new ATOM 121 N PRO A 12 -4.803 -7.930 -4.098 1.00 0.00 N ATOM 122 CA PRO A 12 -5.253 -7.333 -5.359 1.00 0.00 C ATOM 123 C PRO A 12 -4.342 -6.201 -5.821 1.00 0.00 C ATOM 124 O PRO A 12 -4.337 -5.835 -6.997 1.00 0.00 O ATOM 125 CB PRO A 12 -6.645 -6.794 -5.019 1.00 0.00 C ATOM 126 CG PRO A 12 -6.611 -6.558 -3.549 1.00 0.00 C ATOM 127 CD PRO A 12 -5.708 -7.617 -2.980 1.00 0.00 C ATOM 0 HA PRO A 12 -5.248 -8.054 -6.176 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.857 -5.873 -5.563 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.423 -7.509 -5.287 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.234 -5.561 -3.323 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.611 -6.626 -3.120 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.161 -7.254 -2.110 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.270 -8.495 -2.660 1.00 0.00 H new ATOM 135 N PHE A 13 -3.572 -5.649 -4.890 1.00 0.00 N ATOM 136 CA PHE A 13 -2.656 -4.558 -5.202 1.00 0.00 C ATOM 137 C PHE A 13 -1.431 -4.598 -4.294 1.00 0.00 C ATOM 138 O PHE A 13 -1.532 -4.382 -3.086 1.00 0.00 O ATOM 139 CB PHE A 13 -3.368 -3.210 -5.059 1.00 0.00 C ATOM 140 CG PHE A 13 -4.520 -3.037 -6.006 1.00 0.00 C ATOM 141 CD1 PHE A 13 -5.735 -3.657 -5.761 1.00 0.00 C ATOM 142 CD2 PHE A 13 -4.389 -2.254 -7.142 1.00 0.00 C ATOM 143 CE1 PHE A 13 -6.796 -3.500 -6.632 1.00 0.00 C ATOM 144 CE2 PHE A 13 -5.447 -2.093 -8.016 1.00 0.00 C ATOM 145 CZ PHE A 13 -6.653 -2.716 -7.760 1.00 0.00 C ATOM 0 H PHE A 13 -3.564 -5.939 -3.912 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.325 -4.679 -6.233 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.730 -3.106 -4.036 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.648 -2.409 -5.225 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.854 -4.270 -4.880 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.449 -1.764 -7.347 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.737 -3.990 -6.431 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.331 -1.481 -8.898 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.482 -2.590 -8.440 1.00 0.00 H new ATOM 155 N LYS A 14 -0.274 -4.877 -4.883 1.00 0.00 N ATOM 156 CA LYS A 14 0.972 -4.946 -4.129 1.00 0.00 C ATOM 157 C LYS A 14 2.069 -4.137 -4.815 1.00 0.00 C ATOM 158 O LYS A 14 1.965 -3.810 -5.998 1.00 0.00 O ATOM 159 CB LYS A 14 1.419 -6.401 -3.974 1.00 0.00 C ATOM 160 CG LYS A 14 1.417 -7.181 -5.277 1.00 0.00 C ATOM 161 CD LYS A 14 1.812 -8.632 -5.060 1.00 0.00 C ATOM 162 CE LYS A 14 3.320 -8.815 -5.130 1.00 0.00 C ATOM 163 NZ LYS A 14 3.694 -10.221 -5.451 1.00 0.00 N ATOM 0 H LYS A 14 -0.173 -5.059 -5.881 1.00 0.00 H new ATOM 0 HA LYS A 14 0.793 -4.520 -3.142 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.423 -6.420 -3.550 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.763 -6.900 -3.261 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.425 -7.137 -5.727 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.108 -6.717 -5.981 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.448 -8.968 -4.089 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.333 -9.257 -5.814 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.732 -8.148 -5.887 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.765 -8.529 -4.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.730 -10.304 -5.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.323 -10.856 -4.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.291 -10.486 -6.372 1.00 0.00 H new ATOM 177 N CYS A 15 3.120 -3.820 -4.067 1.00 0.00 N ATOM 178 CA CYS A 15 4.236 -3.050 -4.603 1.00 0.00 C ATOM 179 C CYS A 15 5.079 -3.901 -5.549 1.00 0.00 C ATOM 180 O CYS A 15 5.120 -5.125 -5.428 1.00 0.00 O ATOM 181 CB CYS A 15 5.109 -2.518 -3.465 1.00 0.00 C ATOM 182 SG CYS A 15 6.453 -1.417 -4.011 1.00 0.00 S ATOM 0 H CYS A 15 3.222 -4.085 -3.087 1.00 0.00 H new ATOM 0 HA CYS A 15 3.828 -2.209 -5.164 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.477 -1.980 -2.758 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.541 -3.362 -2.928 1.00 0.00 H new ATOM 0 HG CYS A 15 6.029 -0.188 -4.024 1.00 0.00 H new ATOM 187 N GLU A 16 5.748 -3.244 -6.490 1.00 0.00 N ATOM 188 CA GLU A 16 6.589 -3.940 -7.457 1.00 0.00 C ATOM 189 C GLU A 16 8.034 -4.008 -6.972 1.00 0.00 C ATOM 190 O GLU A 16 8.779 -4.917 -7.335 1.00 0.00 O ATOM 191 CB GLU A 16 6.528 -3.241 -8.816 1.00 0.00 C ATOM 192 CG GLU A 16 7.601 -2.182 -9.005 1.00 0.00 C ATOM 193 CD GLU A 16 7.287 -1.228 -10.141 1.00 0.00 C ATOM 194 OE1 GLU A 16 6.536 -1.623 -11.057 1.00 0.00 O ATOM 195 OE2 GLU A 16 7.794 -0.087 -10.114 1.00 0.00 O ATOM 0 H GLU A 16 5.724 -2.231 -6.604 1.00 0.00 H new ATOM 0 HA GLU A 16 6.211 -4.957 -7.563 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.624 -3.988 -9.604 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.548 -2.778 -8.933 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.714 -1.615 -8.081 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.557 -2.669 -9.199 1.00 0.00 H new ATOM 202 N GLU A 17 8.422 -3.039 -6.149 1.00 0.00 N ATOM 203 CA GLU A 17 9.778 -2.988 -5.615 1.00 0.00 C ATOM 204 C GLU A 17 10.008 -4.108 -4.604 1.00 0.00 C ATOM 205 O GLU A 17 10.849 -4.983 -4.809 1.00 0.00 O ATOM 206 CB GLU A 17 10.042 -1.631 -4.959 1.00 0.00 C ATOM 207 CG GLU A 17 10.282 -0.509 -5.955 1.00 0.00 C ATOM 208 CD GLU A 17 11.672 -0.554 -6.559 1.00 0.00 C ATOM 209 OE1 GLU A 17 12.249 -1.658 -6.642 1.00 0.00 O ATOM 210 OE2 GLU A 17 12.182 0.517 -6.950 1.00 0.00 O ATOM 0 H GLU A 17 7.817 -2.279 -5.838 1.00 0.00 H new ATOM 0 HA GLU A 17 10.472 -3.123 -6.444 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.192 -1.370 -4.329 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.910 -1.716 -4.305 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.541 -0.571 -6.752 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.136 0.450 -5.458 1.00 0.00 H new ATOM 217 N CYS A 18 9.253 -4.073 -3.511 1.00 0.00 N ATOM 218 CA CYS A 18 9.373 -5.082 -2.466 1.00 0.00 C ATOM 219 C CYS A 18 8.240 -6.100 -2.561 1.00 0.00 C ATOM 220 O CYS A 18 8.478 -7.306 -2.614 1.00 0.00 O ATOM 221 CB CYS A 18 9.365 -4.422 -1.086 1.00 0.00 C ATOM 222 SG CYS A 18 8.019 -3.218 -0.846 1.00 0.00 S ATOM 0 H CYS A 18 8.551 -3.356 -3.326 1.00 0.00 H new ATOM 0 HA CYS A 18 10.320 -5.603 -2.606 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.284 -5.198 -0.324 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.320 -3.920 -0.930 1.00 0.00 H new ATOM 0 HG CYS A 18 8.095 -2.715 0.350 1.00 0.00 H new ATOM 227 N GLY A 19 7.007 -5.605 -2.582 1.00 0.00 N ATOM 228 CA GLY A 19 5.856 -6.485 -2.671 1.00 0.00 C ATOM 229 C GLY A 19 4.870 -6.266 -1.540 1.00 0.00 C ATOM 230 O GLY A 19 4.118 -7.171 -1.177 1.00 0.00 O ATOM 0 H GLY A 19 6.784 -4.611 -2.539 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.352 -6.324 -3.624 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.193 -7.521 -2.659 1.00 0.00 H new ATOM 234 N LYS A 20 4.874 -5.061 -0.979 1.00 0.00 N ATOM 235 CA LYS A 20 3.974 -4.725 0.118 1.00 0.00 C ATOM 236 C LYS A 20 2.535 -5.095 -0.226 1.00 0.00 C ATOM 237 O LYS A 20 2.192 -5.276 -1.394 1.00 0.00 O ATOM 238 CB LYS A 20 4.065 -3.232 0.440 1.00 0.00 C ATOM 239 CG LYS A 20 3.817 -2.909 1.903 1.00 0.00 C ATOM 240 CD LYS A 20 5.108 -2.929 2.705 1.00 0.00 C ATOM 241 CE LYS A 20 5.449 -4.334 3.178 1.00 0.00 C ATOM 242 NZ LYS A 20 6.307 -4.316 4.395 1.00 0.00 N ATOM 0 H LYS A 20 5.491 -4.301 -1.266 1.00 0.00 H new ATOM 0 HA LYS A 20 4.278 -5.299 0.993 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.053 -2.868 0.159 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.341 -2.692 -0.170 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.351 -1.927 1.986 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.116 -3.631 2.322 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.923 -2.542 2.094 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.013 -2.267 3.566 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.529 -4.879 3.390 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.961 -4.872 2.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.517 -5.292 4.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.196 -3.818 4.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.808 -3.825 5.164 1.00 0.00 H new ATOM 256 N GLY A 21 1.695 -5.204 0.799 1.00 0.00 N ATOM 257 CA GLY A 21 0.302 -5.550 0.584 1.00 0.00 C ATOM 258 C GLY A 21 -0.626 -4.367 0.777 1.00 0.00 C ATOM 259 O GLY A 21 -0.459 -3.585 1.713 1.00 0.00 O ATOM 0 H GLY A 21 1.955 -5.059 1.775 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.180 -5.943 -0.426 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.018 -6.346 1.272 1.00 0.00 H new ATOM 263 N PHE A 22 -1.605 -4.234 -0.111 1.00 0.00 N ATOM 264 CA PHE A 22 -2.562 -3.136 -0.035 1.00 0.00 C ATOM 265 C PHE A 22 -3.925 -3.564 -0.573 1.00 0.00 C ATOM 266 O PHE A 22 -4.097 -4.695 -1.028 1.00 0.00 O ATOM 267 CB PHE A 22 -2.048 -1.929 -0.821 1.00 0.00 C ATOM 268 CG PHE A 22 -0.662 -1.504 -0.429 1.00 0.00 C ATOM 269 CD1 PHE A 22 -0.416 -0.969 0.826 1.00 0.00 C ATOM 270 CD2 PHE A 22 0.396 -1.640 -1.314 1.00 0.00 C ATOM 271 CE1 PHE A 22 0.859 -0.577 1.191 1.00 0.00 C ATOM 272 CE2 PHE A 22 1.672 -1.251 -0.954 1.00 0.00 C ATOM 273 CZ PHE A 22 1.904 -0.717 0.299 1.00 0.00 C ATOM 0 H PHE A 22 -1.757 -4.873 -0.892 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.675 -2.858 1.013 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.059 -2.167 -1.885 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.731 -1.092 -0.674 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.230 -0.857 1.527 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.221 -2.055 -2.296 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.037 -0.162 2.172 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.488 -1.364 -1.652 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.900 -0.410 0.580 1.00 0.00 H new ATOM 283 N TYR A 23 -4.889 -2.653 -0.515 1.00 0.00 N ATOM 284 CA TYR A 23 -6.237 -2.935 -0.993 1.00 0.00 C ATOM 285 C TYR A 23 -6.683 -1.894 -2.015 1.00 0.00 C ATOM 286 O TYR A 23 -7.428 -2.199 -2.947 1.00 0.00 O ATOM 287 CB TYR A 23 -7.220 -2.969 0.179 1.00 0.00 C ATOM 288 CG TYR A 23 -6.833 -3.947 1.266 1.00 0.00 C ATOM 289 CD1 TYR A 23 -6.523 -5.266 0.961 1.00 0.00 C ATOM 290 CD2 TYR A 23 -6.779 -3.551 2.596 1.00 0.00 C ATOM 291 CE1 TYR A 23 -6.170 -6.164 1.951 1.00 0.00 C ATOM 292 CE2 TYR A 23 -6.425 -4.441 3.592 1.00 0.00 C ATOM 293 CZ TYR A 23 -6.122 -5.746 3.264 1.00 0.00 C ATOM 294 OH TYR A 23 -5.771 -6.636 4.254 1.00 0.00 O ATOM 0 H TYR A 23 -4.762 -1.712 -0.142 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.225 -3.911 -1.478 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.293 -1.970 0.610 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.210 -3.228 -0.196 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.558 -5.596 -0.067 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.018 -2.530 2.856 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.933 -7.187 1.697 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.386 -4.117 4.621 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.785 -6.182 5.122 1.00 0.00 H new ATOM 304 N THR A 24 -6.220 -0.661 -1.834 1.00 0.00 N ATOM 305 CA THR A 24 -6.569 0.427 -2.739 1.00 0.00 C ATOM 306 C THR A 24 -5.342 0.937 -3.486 1.00 0.00 C ATOM 307 O THR A 24 -4.260 1.054 -2.913 1.00 0.00 O ATOM 308 CB THR A 24 -7.219 1.600 -1.981 1.00 0.00 C ATOM 309 OG1 THR A 24 -6.378 2.010 -0.898 1.00 0.00 O ATOM 310 CG2 THR A 24 -8.588 1.207 -1.446 1.00 0.00 C ATOM 0 H THR A 24 -5.602 -0.391 -1.069 1.00 0.00 H new ATOM 0 HA THR A 24 -7.285 0.025 -3.456 1.00 0.00 H new ATOM 0 HB THR A 24 -7.343 2.429 -2.678 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.388 1.324 -0.198 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.027 2.051 -0.915 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.235 0.924 -2.276 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.484 0.364 -0.764 1.00 0.00 H new ATOM 318 N ASN A 25 -5.519 1.239 -4.768 1.00 0.00 N ATOM 319 CA ASN A 25 -4.425 1.736 -5.594 1.00 0.00 C ATOM 320 C ASN A 25 -3.710 2.897 -4.908 1.00 0.00 C ATOM 321 O ASN A 25 -2.490 2.878 -4.744 1.00 0.00 O ATOM 322 CB ASN A 25 -4.951 2.183 -6.959 1.00 0.00 C ATOM 323 CG ASN A 25 -5.931 3.335 -6.853 1.00 0.00 C ATOM 324 OD1 ASN A 25 -5.533 4.499 -6.789 1.00 0.00 O ATOM 325 ND2 ASN A 25 -7.220 3.016 -6.833 1.00 0.00 N ATOM 0 H ASN A 25 -6.409 1.148 -5.257 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.712 0.924 -5.735 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.112 2.480 -7.589 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.437 1.341 -7.452 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.926 3.749 -6.762 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.504 2.038 -6.888 1.00 0.00 H new ATOM 332 N SER A 26 -4.478 3.905 -4.508 1.00 0.00 N ATOM 333 CA SER A 26 -3.919 5.075 -3.843 1.00 0.00 C ATOM 334 C SER A 26 -2.870 4.665 -2.813 1.00 0.00 C ATOM 335 O SER A 26 -1.787 5.246 -2.751 1.00 0.00 O ATOM 336 CB SER A 26 -5.028 5.881 -3.164 1.00 0.00 C ATOM 337 OG SER A 26 -6.035 6.246 -4.092 1.00 0.00 O ATOM 0 H SER A 26 -5.490 3.935 -4.633 1.00 0.00 H new ATOM 0 HA SER A 26 -3.438 5.696 -4.599 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.468 5.293 -2.358 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.605 6.777 -2.711 1.00 0.00 H new ATOM 0 HG SER A 26 -6.733 6.759 -3.633 1.00 0.00 H new ATOM 343 N GLN A 27 -3.201 3.661 -2.008 1.00 0.00 N ATOM 344 CA GLN A 27 -2.288 3.173 -0.981 1.00 0.00 C ATOM 345 C GLN A 27 -1.034 2.573 -1.607 1.00 0.00 C ATOM 346 O GLN A 27 0.086 2.945 -1.255 1.00 0.00 O ATOM 347 CB GLN A 27 -2.984 2.130 -0.105 1.00 0.00 C ATOM 348 CG GLN A 27 -3.862 2.734 0.979 1.00 0.00 C ATOM 349 CD GLN A 27 -4.582 1.682 1.800 1.00 0.00 C ATOM 350 OE1 GLN A 27 -5.592 1.126 1.369 1.00 0.00 O ATOM 351 NE2 GLN A 27 -4.065 1.404 2.991 1.00 0.00 N ATOM 0 H GLN A 27 -4.094 3.170 -2.047 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.992 4.020 -0.361 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.594 1.485 -0.738 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.229 1.497 0.361 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.248 3.347 1.639 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.596 3.396 0.520 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.226 1.889 3.309 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.507 0.705 3.588 1.00 0.00 H new ATOM 360 N CYS A 28 -1.229 1.645 -2.537 1.00 0.00 N ATOM 361 CA CYS A 28 -0.113 0.992 -3.212 1.00 0.00 C ATOM 362 C CYS A 28 0.849 2.024 -3.794 1.00 0.00 C ATOM 363 O CYS A 28 2.066 1.893 -3.669 1.00 0.00 O ATOM 364 CB CYS A 28 -0.627 0.074 -4.322 1.00 0.00 C ATOM 365 SG CYS A 28 0.671 -0.591 -5.390 1.00 0.00 S ATOM 0 H CYS A 28 -2.150 1.328 -2.841 1.00 0.00 H new ATOM 0 HA CYS A 28 0.425 0.394 -2.476 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.171 -0.755 -3.870 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.339 0.626 -4.935 1.00 0.00 H new ATOM 0 HG CYS A 28 0.138 -1.356 -6.296 1.00 0.00 H new ATOM 371 N TYR A 29 0.293 3.048 -4.432 1.00 0.00 N ATOM 372 CA TYR A 29 1.101 4.100 -5.038 1.00 0.00 C ATOM 373 C TYR A 29 1.843 4.900 -3.971 1.00 0.00 C ATOM 374 O TYR A 29 3.065 5.037 -4.019 1.00 0.00 O ATOM 375 CB TYR A 29 0.221 5.033 -5.871 1.00 0.00 C ATOM 376 CG TYR A 29 0.977 5.778 -6.947 1.00 0.00 C ATOM 377 CD1 TYR A 29 2.141 6.475 -6.651 1.00 0.00 C ATOM 378 CD2 TYR A 29 0.526 5.784 -8.262 1.00 0.00 C ATOM 379 CE1 TYR A 29 2.834 7.158 -7.632 1.00 0.00 C ATOM 380 CE2 TYR A 29 1.214 6.463 -9.249 1.00 0.00 C ATOM 381 CZ TYR A 29 2.367 7.148 -8.929 1.00 0.00 C ATOM 382 OH TYR A 29 3.055 7.826 -9.909 1.00 0.00 O ATOM 0 H TYR A 29 -0.713 3.172 -4.543 1.00 0.00 H new ATOM 0 HA TYR A 29 1.836 3.628 -5.690 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.575 4.450 -6.335 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.257 5.755 -5.209 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.511 6.483 -5.636 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.377 5.249 -8.516 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.737 7.697 -7.384 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.851 6.457 -10.266 1.00 0.00 H new ATOM 0 HH TYR A 29 2.594 7.718 -10.767 1.00 0.00 H new ATOM 392 N SER A 30 1.093 5.425 -3.007 1.00 0.00 N ATOM 393 CA SER A 30 1.677 6.214 -1.929 1.00 0.00 C ATOM 394 C SER A 30 2.989 5.597 -1.453 1.00 0.00 C ATOM 395 O SER A 30 3.993 6.292 -1.295 1.00 0.00 O ATOM 396 CB SER A 30 0.697 6.322 -0.759 1.00 0.00 C ATOM 397 OG SER A 30 -0.444 7.082 -1.118 1.00 0.00 O ATOM 0 H SER A 30 0.080 5.318 -2.951 1.00 0.00 H new ATOM 0 HA SER A 30 1.884 7.213 -2.314 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.389 5.325 -0.445 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.193 6.786 0.094 1.00 0.00 H new ATOM 0 HG SER A 30 -1.019 6.550 -1.707 1.00 0.00 H new ATOM 403 N HIS A 31 2.971 4.288 -1.226 1.00 0.00 N ATOM 404 CA HIS A 31 4.159 3.575 -0.769 1.00 0.00 C ATOM 405 C HIS A 31 5.221 3.530 -1.864 1.00 0.00 C ATOM 406 O HIS A 31 6.370 3.912 -1.642 1.00 0.00 O ATOM 407 CB HIS A 31 3.793 2.155 -0.338 1.00 0.00 C ATOM 408 CG HIS A 31 4.946 1.200 -0.382 1.00 0.00 C ATOM 409 ND1 HIS A 31 5.755 0.946 0.706 1.00 0.00 N ATOM 410 CD2 HIS A 31 5.424 0.434 -1.390 1.00 0.00 C ATOM 411 CE1 HIS A 31 6.681 0.067 0.368 1.00 0.00 C ATOM 412 NE2 HIS A 31 6.502 -0.261 -0.899 1.00 0.00 N ATOM 0 H HIS A 31 2.148 3.699 -1.351 1.00 0.00 H new ATOM 0 HA HIS A 31 4.568 4.112 0.087 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.394 2.183 0.676 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.998 1.782 -0.983 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.031 0.379 -2.394 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.453 -0.318 1.017 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.072 -0.923 -1.427 1.00 0.00 H new ATOM 420 N GLN A 32 4.828 3.060 -3.043 1.00 0.00 N ATOM 421 CA GLN A 32 5.747 2.964 -4.171 1.00 0.00 C ATOM 422 C GLN A 32 6.691 4.161 -4.208 1.00 0.00 C ATOM 423 O GLN A 32 7.908 4.001 -4.305 1.00 0.00 O ATOM 424 CB GLN A 32 4.968 2.873 -5.485 1.00 0.00 C ATOM 425 CG GLN A 32 5.685 2.078 -6.563 1.00 0.00 C ATOM 426 CD GLN A 32 4.835 1.877 -7.802 1.00 0.00 C ATOM 427 OE1 GLN A 32 3.894 2.631 -8.053 1.00 0.00 O ATOM 428 NE2 GLN A 32 5.162 0.855 -8.586 1.00 0.00 N ATOM 0 H GLN A 32 3.880 2.740 -3.242 1.00 0.00 H new ATOM 0 HA GLN A 32 6.342 2.059 -4.046 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.998 2.415 -5.292 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.777 3.880 -5.855 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.605 2.594 -6.838 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.972 1.106 -6.162 1.00 0.00 H new ATOM 0 HE21 GLN A 32 5.950 0.255 -8.340 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.625 0.670 -9.434 1.00 0.00 H new