USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 201 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 15 CYS SG : rot 176:sc= -0.762 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= 0.203 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.481 K(o=-6.7,f=-10!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -5.61! C(o=-6.7!,f=-6.9!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 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 24 GLN : amide:sc= 0.239 X(o=0.24,f=0) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 27 HIS : no HD1:sc= -0.135 X(o=-0.14,f=-0.036) USER MOD Single : A 30 SER OG : rot -25:sc= 0.0554 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -8.778 -5.124 -3.379 1.00 0.00 N ATOM 122 CA PRO A 12 -8.788 -4.666 -4.771 1.00 0.00 C ATOM 123 C PRO A 12 -7.739 -3.591 -5.035 1.00 0.00 C ATOM 124 O PRO A 12 -7.192 -3.501 -6.135 1.00 0.00 O ATOM 125 CB PRO A 12 -10.196 -4.092 -4.946 1.00 0.00 C ATOM 126 CG PRO A 12 -10.618 -3.698 -3.572 1.00 0.00 C ATOM 127 CD PRO A 12 -9.977 -4.690 -2.642 1.00 0.00 C ATOM 0 HA PRO A 12 -8.552 -5.471 -5.466 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.193 -3.236 -5.620 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.875 -4.831 -5.372 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.297 -2.682 -3.341 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.704 -3.718 -3.476 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.718 -4.235 -1.686 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.641 -5.527 -2.427 1.00 0.00 H new ATOM 135 N PHE A 13 -7.461 -2.779 -4.021 1.00 0.00 N ATOM 136 CA PHE A 13 -6.477 -1.710 -4.144 1.00 0.00 C ATOM 137 C PHE A 13 -5.062 -2.249 -3.957 1.00 0.00 C ATOM 138 O PHE A 13 -4.715 -2.759 -2.892 1.00 0.00 O ATOM 139 CB PHE A 13 -6.756 -0.611 -3.117 1.00 0.00 C ATOM 140 CG PHE A 13 -8.125 -0.007 -3.241 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.411 0.893 -4.255 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.128 -0.339 -2.344 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.670 1.451 -4.373 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.389 0.214 -2.457 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.660 1.111 -3.472 1.00 0.00 C ATOM 0 H PHE A 13 -7.904 -2.841 -3.104 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.557 -1.290 -5.147 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.639 -1.024 -2.115 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.009 0.176 -3.227 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.640 1.162 -4.962 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.921 -1.038 -1.547 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.879 2.151 -5.168 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.162 -0.055 -1.752 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.645 1.546 -3.561 1.00 0.00 H new ATOM 155 N LYS A 14 -4.249 -2.134 -5.002 1.00 0.00 N ATOM 156 CA LYS A 14 -2.871 -2.608 -4.956 1.00 0.00 C ATOM 157 C LYS A 14 -1.912 -1.547 -5.488 1.00 0.00 C ATOM 158 O LYS A 14 -1.988 -1.157 -6.653 1.00 0.00 O ATOM 159 CB LYS A 14 -2.726 -3.896 -5.769 1.00 0.00 C ATOM 160 CG LYS A 14 -1.549 -4.756 -5.341 1.00 0.00 C ATOM 161 CD LYS A 14 -0.994 -5.561 -6.504 1.00 0.00 C ATOM 162 CE LYS A 14 -0.247 -6.795 -6.022 1.00 0.00 C ATOM 163 NZ LYS A 14 -0.267 -7.886 -7.035 1.00 0.00 N ATOM 0 H LYS A 14 -4.521 -1.716 -5.892 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.618 -2.812 -3.916 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.643 -4.478 -5.678 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.614 -3.640 -6.823 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.764 -4.121 -4.929 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.862 -5.432 -4.546 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.810 -5.862 -7.162 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.323 -4.936 -7.093 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.785 -6.529 -5.795 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.695 -7.152 -5.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.252 -8.709 -6.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.251 -8.158 -7.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.184 -7.554 -7.912 1.00 0.00 H new ATOM 177 N CYS A 15 -1.010 -1.087 -4.628 1.00 0.00 N ATOM 178 CA CYS A 15 -0.036 -0.072 -5.011 1.00 0.00 C ATOM 179 C CYS A 15 0.749 -0.510 -6.244 1.00 0.00 C ATOM 180 O CYS A 15 1.459 -1.516 -6.217 1.00 0.00 O ATOM 181 CB CYS A 15 0.925 0.205 -3.853 1.00 0.00 C ATOM 182 SG CYS A 15 1.783 1.808 -3.966 1.00 0.00 S ATOM 0 H CYS A 15 -0.933 -1.401 -3.661 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.577 0.843 -5.252 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.369 0.168 -2.916 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.669 -0.591 -3.814 1.00 0.00 H new ATOM 0 HG CYS A 15 2.506 1.989 -2.901 1.00 0.00 H new ATOM 187 N LYS A 16 0.617 0.252 -7.324 1.00 0.00 N ATOM 188 CA LYS A 16 1.314 -0.055 -8.567 1.00 0.00 C ATOM 189 C LYS A 16 2.731 0.510 -8.550 1.00 0.00 C ATOM 190 O LYS A 16 3.314 0.778 -9.600 1.00 0.00 O ATOM 191 CB LYS A 16 0.542 0.511 -9.762 1.00 0.00 C ATOM 192 CG LYS A 16 0.788 -0.243 -11.057 1.00 0.00 C ATOM 193 CD LYS A 16 0.461 0.612 -12.270 1.00 0.00 C ATOM 194 CE LYS A 16 -0.993 0.452 -12.689 1.00 0.00 C ATOM 195 NZ LYS A 16 -1.173 -0.668 -13.653 1.00 0.00 N ATOM 0 H LYS A 16 0.033 1.087 -7.364 1.00 0.00 H new ATOM 0 HA LYS A 16 1.375 -1.139 -8.662 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.524 0.492 -9.537 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.820 1.556 -9.901 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.830 -0.558 -11.103 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.180 -1.148 -11.074 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.662 1.659 -12.043 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.112 0.334 -13.099 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.608 0.274 -11.807 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.345 1.380 -13.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.177 -0.744 -13.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.607 -0.486 -14.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.861 -1.558 -13.214 1.00 0.00 H new ATOM 209 N GLU A 17 3.279 0.685 -7.352 1.00 0.00 N ATOM 210 CA GLU A 17 4.628 1.218 -7.200 1.00 0.00 C ATOM 211 C GLU A 17 5.507 0.254 -6.409 1.00 0.00 C ATOM 212 O GLU A 17 6.662 0.015 -6.763 1.00 0.00 O ATOM 213 CB GLU A 17 4.588 2.579 -6.502 1.00 0.00 C ATOM 214 CG GLU A 17 4.144 3.715 -7.409 1.00 0.00 C ATOM 215 CD GLU A 17 3.522 4.865 -6.641 1.00 0.00 C ATOM 216 OE1 GLU A 17 4.098 5.268 -5.608 1.00 0.00 O ATOM 217 OE2 GLU A 17 2.461 5.361 -7.071 1.00 0.00 O ATOM 0 H GLU A 17 2.810 0.466 -6.473 1.00 0.00 H new ATOM 0 HA GLU A 17 5.056 1.341 -8.195 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.912 2.521 -5.649 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.579 2.805 -6.108 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.002 4.081 -7.973 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.424 3.336 -8.134 1.00 0.00 H new ATOM 224 N CYS A 18 4.952 -0.298 -5.335 1.00 0.00 N ATOM 225 CA CYS A 18 5.684 -1.235 -4.491 1.00 0.00 C ATOM 226 C CYS A 18 5.038 -2.617 -4.526 1.00 0.00 C ATOM 227 O CYS A 18 5.721 -3.630 -4.674 1.00 0.00 O ATOM 228 CB CYS A 18 5.739 -0.722 -3.051 1.00 0.00 C ATOM 229 SG CYS A 18 4.105 -0.390 -2.317 1.00 0.00 S ATOM 0 H CYS A 18 3.997 -0.112 -5.029 1.00 0.00 H new ATOM 0 HA CYS A 18 6.699 -1.318 -4.879 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.260 -1.455 -2.435 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.330 0.194 -3.025 1.00 0.00 H new ATOM 0 HG CYS A 18 3.420 0.376 -3.113 1.00 0.00 H new ATOM 234 N GLY A 19 3.716 -2.650 -4.389 1.00 0.00 N ATOM 235 CA GLY A 19 2.999 -3.912 -4.408 1.00 0.00 C ATOM 236 C GLY A 19 2.159 -4.120 -3.163 1.00 0.00 C ATOM 237 O GLY A 19 1.765 -5.244 -2.851 1.00 0.00 O ATOM 0 H GLY A 19 3.129 -1.825 -4.265 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.355 -3.948 -5.287 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.713 -4.731 -4.502 1.00 0.00 H new ATOM 241 N LYS A 20 1.885 -3.034 -2.449 1.00 0.00 N ATOM 242 CA LYS A 20 1.086 -3.101 -1.230 1.00 0.00 C ATOM 243 C LYS A 20 -0.394 -3.272 -1.559 1.00 0.00 C ATOM 244 O LYS A 20 -0.855 -2.861 -2.623 1.00 0.00 O ATOM 245 CB LYS A 20 1.290 -1.837 -0.392 1.00 0.00 C ATOM 246 CG LYS A 20 1.136 -2.066 1.101 1.00 0.00 C ATOM 247 CD LYS A 20 2.452 -2.475 1.741 1.00 0.00 C ATOM 248 CE LYS A 20 2.322 -2.603 3.251 1.00 0.00 C ATOM 249 NZ LYS A 20 2.391 -1.278 3.928 1.00 0.00 N ATOM 0 H LYS A 20 2.204 -2.096 -2.693 1.00 0.00 H new ATOM 0 HA LYS A 20 1.416 -3.967 -0.656 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.285 -1.437 -0.589 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.573 -1.080 -0.711 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.768 -1.155 1.574 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.389 -2.840 1.276 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.782 -3.425 1.321 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.219 -1.738 1.502 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.376 -3.086 3.494 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.116 -3.247 3.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.299 -1.408 4.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.304 -0.827 3.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.618 -0.672 3.585 1.00 0.00 H new ATOM 263 N ALA A 21 -1.133 -3.881 -0.637 1.00 0.00 N ATOM 264 CA ALA A 21 -2.561 -4.103 -0.827 1.00 0.00 C ATOM 265 C ALA A 21 -3.378 -3.338 0.208 1.00 0.00 C ATOM 266 O ALA A 21 -2.922 -3.110 1.329 1.00 0.00 O ATOM 267 CB ALA A 21 -2.877 -5.590 -0.759 1.00 0.00 C ATOM 0 H ALA A 21 -0.766 -4.229 0.249 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.834 -3.730 -1.814 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.947 -5.742 -0.902 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.328 -6.115 -1.541 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.583 -5.980 0.215 1.00 0.00 H new ATOM 273 N PHE A 22 -4.588 -2.943 -0.174 1.00 0.00 N ATOM 274 CA PHE A 22 -5.469 -2.202 0.721 1.00 0.00 C ATOM 275 C PHE A 22 -6.921 -2.634 0.535 1.00 0.00 C ATOM 276 O PHE A 22 -7.313 -3.084 -0.541 1.00 0.00 O ATOM 277 CB PHE A 22 -5.336 -0.698 0.471 1.00 0.00 C ATOM 278 CG PHE A 22 -3.939 -0.269 0.128 1.00 0.00 C ATOM 279 CD1 PHE A 22 -3.442 -0.441 -1.154 1.00 0.00 C ATOM 280 CD2 PHE A 22 -3.121 0.307 1.087 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.156 -0.047 -1.473 1.00 0.00 C ATOM 282 CE2 PHE A 22 -1.835 0.704 0.774 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.352 0.526 -0.508 1.00 0.00 C ATOM 0 H PHE A 22 -4.981 -3.124 -1.098 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.172 -2.421 1.747 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.005 -0.412 -0.341 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.665 -0.160 1.360 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.067 -0.888 -1.913 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.493 0.447 2.091 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.781 -0.187 -2.476 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.208 1.153 1.531 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.347 0.835 -0.755 1.00 0.00 H new ATOM 293 N ARG A 23 -7.713 -2.493 1.593 1.00 0.00 N ATOM 294 CA ARG A 23 -9.121 -2.870 1.549 1.00 0.00 C ATOM 295 C ARG A 23 -9.972 -1.728 1.000 1.00 0.00 C ATOM 296 O ARG A 23 -10.942 -1.957 0.278 1.00 0.00 O ATOM 297 CB ARG A 23 -9.611 -3.261 2.944 1.00 0.00 C ATOM 298 CG ARG A 23 -8.943 -4.509 3.497 1.00 0.00 C ATOM 299 CD ARG A 23 -9.824 -5.204 4.524 1.00 0.00 C ATOM 300 NE ARG A 23 -9.711 -4.591 5.845 1.00 0.00 N ATOM 301 CZ ARG A 23 -10.399 -5.000 6.905 1.00 0.00 C ATOM 302 NH1 ARG A 23 -11.244 -6.016 6.800 1.00 0.00 N ATOM 303 NH2 ARG A 23 -10.242 -4.391 8.074 1.00 0.00 N ATOM 0 H ARG A 23 -7.404 -2.121 2.491 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.221 -3.728 0.884 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.434 -2.431 3.628 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.689 -3.421 2.910 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.722 -5.197 2.681 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.991 -4.241 3.955 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.863 -5.168 4.195 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.546 -6.256 4.587 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.069 -3.807 5.960 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.367 -6.486 5.903 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.771 -6.328 7.616 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.593 -3.609 8.158 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.770 -4.705 8.888 1.00 0.00 H new ATOM 317 N GLN A 24 -9.601 -0.501 1.349 1.00 0.00 N ATOM 318 CA GLN A 24 -10.332 0.676 0.892 1.00 0.00 C ATOM 319 C GLN A 24 -9.420 1.612 0.106 1.00 0.00 C ATOM 320 O GLN A 24 -8.199 1.461 0.120 1.00 0.00 O ATOM 321 CB GLN A 24 -10.940 1.419 2.083 1.00 0.00 C ATOM 322 CG GLN A 24 -11.781 0.533 2.988 1.00 0.00 C ATOM 323 CD GLN A 24 -13.171 0.288 2.436 1.00 0.00 C ATOM 324 OE1 GLN A 24 -14.084 1.088 2.644 1.00 0.00 O ATOM 325 NE2 GLN A 24 -13.340 -0.822 1.727 1.00 0.00 N ATOM 0 H GLN A 24 -8.800 -0.295 1.946 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.134 0.342 0.233 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.138 1.866 2.670 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.558 2.237 1.713 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.275 -0.423 3.126 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.861 0.996 3.971 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.556 -1.457 1.579 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.254 -1.039 1.330 1.00 0.00 H new ATOM 334 N ASN A 25 -10.021 2.579 -0.580 1.00 0.00 N ATOM 335 CA ASN A 25 -9.263 3.539 -1.373 1.00 0.00 C ATOM 336 C ASN A 25 -8.509 4.513 -0.473 1.00 0.00 C ATOM 337 O ASN A 25 -7.336 4.807 -0.705 1.00 0.00 O ATOM 338 CB ASN A 25 -10.196 4.309 -2.309 1.00 0.00 C ATOM 339 CG ASN A 25 -9.646 5.673 -2.680 1.00 0.00 C ATOM 340 OD1 ASN A 25 -10.014 6.686 -2.086 1.00 0.00 O ATOM 341 ND2 ASN A 25 -8.760 5.704 -3.668 1.00 0.00 N ATOM 0 H ASN A 25 -11.031 2.718 -0.602 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.537 2.987 -1.969 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.358 3.727 -3.216 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -11.168 4.430 -1.830 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.355 6.593 -3.963 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.484 4.839 -4.133 1.00 0.00 H new ATOM 348 N ILE A 26 -9.191 5.010 0.554 1.00 0.00 N ATOM 349 CA ILE A 26 -8.585 5.949 1.489 1.00 0.00 C ATOM 350 C ILE A 26 -7.213 5.465 1.944 1.00 0.00 C ATOM 351 O ILE A 26 -6.303 6.264 2.170 1.00 0.00 O ATOM 352 CB ILE A 26 -9.477 6.166 2.726 1.00 0.00 C ATOM 353 CG1 ILE A 26 -8.766 7.060 3.744 1.00 0.00 C ATOM 354 CG2 ILE A 26 -9.846 4.830 3.353 1.00 0.00 C ATOM 355 CD1 ILE A 26 -9.699 7.674 4.765 1.00 0.00 C ATOM 0 H ILE A 26 -10.163 4.778 0.759 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.476 6.895 0.959 1.00 0.00 H new ATOM 0 HB ILE A 26 -10.394 6.664 2.412 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -8.008 6.474 4.263 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.245 7.857 3.214 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -10.476 4.999 4.226 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -10.388 4.224 2.626 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.939 4.308 3.657 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.126 8.295 5.454 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -10.442 8.287 4.256 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -10.201 6.883 5.321 1.00 0.00 H new ATOM 367 N HIS A 27 -7.069 4.150 2.075 1.00 0.00 N ATOM 368 CA HIS A 27 -5.806 3.558 2.501 1.00 0.00 C ATOM 369 C HIS A 27 -4.734 3.734 1.429 1.00 0.00 C ATOM 370 O HIS A 27 -3.644 4.237 1.704 1.00 0.00 O ATOM 371 CB HIS A 27 -5.994 2.072 2.811 1.00 0.00 C ATOM 372 CG HIS A 27 -6.474 1.807 4.205 1.00 0.00 C ATOM 373 ND1 HIS A 27 -7.195 0.684 4.551 1.00 0.00 N ATOM 374 CD2 HIS A 27 -6.330 2.526 5.342 1.00 0.00 C ATOM 375 CE1 HIS A 27 -7.476 0.725 5.841 1.00 0.00 C ATOM 376 NE2 HIS A 27 -6.962 1.833 6.345 1.00 0.00 N ATOM 0 H HIS A 27 -7.811 3.474 1.892 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.479 4.072 3.405 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.707 1.649 2.103 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.047 1.555 2.657 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.814 3.469 5.442 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.032 -0.021 6.390 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.024 2.126 7.320 1.00 0.00 H new ATOM 384 N LEU A 28 -5.051 3.318 0.209 1.00 0.00 N ATOM 385 CA LEU A 28 -4.115 3.429 -0.905 1.00 0.00 C ATOM 386 C LEU A 28 -3.614 4.862 -1.053 1.00 0.00 C ATOM 387 O LEU A 28 -2.409 5.113 -1.042 1.00 0.00 O ATOM 388 CB LEU A 28 -4.781 2.973 -2.204 1.00 0.00 C ATOM 389 CG LEU A 28 -4.004 3.253 -3.491 1.00 0.00 C ATOM 390 CD1 LEU A 28 -2.688 2.490 -3.496 1.00 0.00 C ATOM 391 CD2 LEU A 28 -4.839 2.886 -4.709 1.00 0.00 C ATOM 0 H LEU A 28 -5.949 2.900 -0.035 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.261 2.784 -0.696 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.962 1.900 -2.139 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.755 3.457 -2.279 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.783 4.319 -3.535 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.148 2.701 -4.419 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.084 2.801 -2.644 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.887 1.420 -3.429 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.270 3.092 -5.616 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.091 1.826 -4.672 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.755 3.477 -4.714 1.00 0.00 H new ATOM 403 N ALA A 29 -4.546 5.799 -1.189 1.00 0.00 N ATOM 404 CA ALA A 29 -4.199 7.207 -1.335 1.00 0.00 C ATOM 405 C ALA A 29 -3.403 7.703 -0.133 1.00 0.00 C ATOM 406 O ALA A 29 -2.649 8.672 -0.232 1.00 0.00 O ATOM 407 CB ALA A 29 -5.456 8.045 -1.519 1.00 0.00 C ATOM 0 H ALA A 29 -5.548 5.608 -1.201 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.573 7.311 -2.221 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.181 9.094 -1.627 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.986 7.715 -2.413 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.103 7.927 -0.650 1.00 0.00 H new ATOM 413 N SER A 30 -3.574 7.034 1.003 1.00 0.00 N ATOM 414 CA SER A 30 -2.875 7.410 2.225 1.00 0.00 C ATOM 415 C SER A 30 -1.490 6.772 2.277 1.00 0.00 C ATOM 416 O SER A 30 -0.628 7.191 3.051 1.00 0.00 O ATOM 417 CB SER A 30 -3.687 6.992 3.452 1.00 0.00 C ATOM 418 OG SER A 30 -3.129 7.527 4.640 1.00 0.00 O ATOM 0 H SER A 30 -4.191 6.228 1.102 1.00 0.00 H new ATOM 0 HA SER A 30 -2.758 8.494 2.228 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.716 7.334 3.344 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.717 5.904 3.519 1.00 0.00 H new ATOM 0 HG SER A 30 -2.175 7.704 4.502 1.00 0.00 H new ATOM 424 N HIS A 31 -1.283 5.754 1.447 1.00 0.00 N ATOM 425 CA HIS A 31 -0.002 5.057 1.397 1.00 0.00 C ATOM 426 C HIS A 31 0.882 5.623 0.290 1.00 0.00 C ATOM 427 O HIS A 31 2.012 6.044 0.538 1.00 0.00 O ATOM 428 CB HIS A 31 -0.221 3.560 1.175 1.00 0.00 C ATOM 429 CG HIS A 31 1.012 2.833 0.735 1.00 0.00 C ATOM 430 ND1 HIS A 31 1.942 2.325 1.618 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.466 2.528 -0.503 1.00 0.00 C ATOM 432 CE1 HIS A 31 2.915 1.741 0.942 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.650 1.850 -0.348 1.00 0.00 N ATOM 0 H HIS A 31 -1.985 5.394 0.801 1.00 0.00 H new ATOM 0 HA HIS A 31 0.502 5.206 2.352 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.585 3.113 2.100 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.001 3.422 0.426 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.986 2.773 -1.439 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.780 1.257 1.371 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.230 1.489 -1.105 1.00 0.00 H new ATOM 441 N LEU A 32 0.359 5.631 -0.932 1.00 0.00 N ATOM 442 CA LEU A 32 1.101 6.145 -2.078 1.00 0.00 C ATOM 443 C LEU A 32 1.968 7.335 -1.676 1.00 0.00 C ATOM 444 O LEU A 32 3.035 7.559 -2.248 1.00 0.00 O ATOM 445 CB LEU A 32 0.137 6.556 -3.192 1.00 0.00 C ATOM 446 CG LEU A 32 -0.588 5.414 -3.906 1.00 0.00 C ATOM 447 CD1 LEU A 32 -1.842 5.927 -4.596 1.00 0.00 C ATOM 448 CD2 LEU A 32 0.337 4.741 -4.910 1.00 0.00 C ATOM 0 H LEU A 32 -0.575 5.288 -1.154 1.00 0.00 H new ATOM 0 HA LEU A 32 1.752 5.351 -2.444 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.611 7.227 -2.769 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.694 7.127 -3.935 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.884 4.675 -3.161 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.345 5.101 -5.099 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.512 6.363 -3.855 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.569 6.686 -5.329 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.195 3.931 -5.409 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.663 5.471 -5.651 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.206 4.338 -4.391 1.00 0.00 H new ATOM 460 N ARG A 33 1.503 8.092 -0.688 1.00 0.00 N ATOM 461 CA ARG A 33 2.236 9.258 -0.209 1.00 0.00 C ATOM 462 C ARG A 33 3.705 8.918 0.025 1.00 0.00 C ATOM 463 O ARG A 33 4.598 9.635 -0.427 1.00 0.00 O ATOM 464 CB ARG A 33 1.610 9.784 1.084 1.00 0.00 C ATOM 465 CG ARG A 33 1.564 8.755 2.201 1.00 0.00 C ATOM 466 CD ARG A 33 0.840 9.293 3.425 1.00 0.00 C ATOM 467 NE ARG A 33 1.497 10.477 3.973 1.00 0.00 N ATOM 468 CZ ARG A 33 0.871 11.392 4.706 1.00 0.00 C ATOM 469 NH1 ARG A 33 -0.420 11.259 4.978 1.00 0.00 N ATOM 470 NH2 ARG A 33 1.538 12.442 5.169 1.00 0.00 N ATOM 0 H ARG A 33 0.622 7.919 -0.204 1.00 0.00 H new ATOM 0 HA ARG A 33 2.178 10.033 -0.974 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.175 10.652 1.424 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.596 10.126 0.874 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.062 7.854 1.847 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.579 8.468 2.475 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.188 9.539 3.159 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.794 8.517 4.189 1.00 0.00 H new ATOM 0 HE ARG A 33 2.490 10.609 3.783 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.935 10.453 4.624 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.898 11.963 5.541 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.531 12.547 4.962 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.057 13.144 5.731 1.00 0.00 H new ATOM 484 N ILE A 34 3.946 7.821 0.735 1.00 0.00 N ATOM 485 CA ILE A 34 5.306 7.387 1.029 1.00 0.00 C ATOM 486 C ILE A 34 6.176 7.417 -0.223 1.00 0.00 C ATOM 487 O ILE A 34 7.398 7.546 -0.141 1.00 0.00 O ATOM 488 CB ILE A 34 5.328 5.965 1.620 1.00 0.00 C ATOM 489 CG1 ILE A 34 4.895 4.944 0.566 1.00 0.00 C ATOM 490 CG2 ILE A 34 4.426 5.886 2.843 1.00 0.00 C ATOM 491 CD1 ILE A 34 5.532 3.584 0.744 1.00 0.00 C ATOM 0 H ILE A 34 3.218 7.217 1.117 1.00 0.00 H new ATOM 0 HA ILE A 34 5.707 8.084 1.765 1.00 0.00 H new ATOM 0 HB ILE A 34 6.347 5.731 1.928 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.811 4.836 0.601 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.146 5.327 -0.423 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.452 4.875 3.250 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.775 6.590 3.598 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.404 6.136 2.558 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.179 2.912 -0.038 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.616 3.679 0.679 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.261 3.180 1.719 1.00 0.00 H new ATOM 503 N HIS A 35 5.538 7.301 -1.383 1.00 0.00 N ATOM 504 CA HIS A 35 6.253 7.318 -2.655 1.00 0.00 C ATOM 505 C HIS A 35 6.448 8.748 -3.149 1.00 0.00 C ATOM 506 O HIS A 35 7.480 9.079 -3.734 1.00 0.00 O ATOM 507 CB HIS A 35 5.494 6.502 -3.702 1.00 0.00 C ATOM 508 CG HIS A 35 5.457 5.034 -3.407 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.284 4.122 -4.026 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.687 4.322 -2.552 1.00 0.00 C ATOM 511 CE1 HIS A 35 6.024 2.911 -3.566 1.00 0.00 C ATOM 512 NE2 HIS A 35 5.058 3.005 -2.669 1.00 0.00 N ATOM 0 H HIS A 35 4.527 7.194 -1.469 1.00 0.00 H new ATOM 0 HA HIS A 35 7.234 6.870 -2.499 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.473 6.876 -3.771 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.957 6.657 -4.677 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.923 4.716 -1.899 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.517 2.000 -3.871 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.654 2.226 -2.149 1.00 0.00 H new