USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=4 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 -10:sc= -3.32! USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= 0.0651 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.07 K(o=-10,f=-12!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.7! C(o=-10!,f=-13!) 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+ -128:sc= -0.159 (180deg=-0.636) USER MOD Single : A 24 GLN : amide:sc= -0.0404 X(o=-0.04,f=0) USER MOD Single : A 25 ASN : amide:sc= 0.558 K(o=0.56,f=-4.5!) USER MOD Single : A 27 HIS : no HD1:sc= -0.252 X(o=-0.25,f=-0.22) USER MOD Single : A 30 SER OG : rot 82:sc= 0.824 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -8.746 -4.989 -3.497 1.00 0.00 N ATOM 122 CA PRO A 12 -9.065 -4.301 -4.751 1.00 0.00 C ATOM 123 C PRO A 12 -8.056 -3.208 -5.086 1.00 0.00 C ATOM 124 O PRO A 12 -7.841 -2.883 -6.254 1.00 0.00 O ATOM 125 CB PRO A 12 -10.443 -3.691 -4.480 1.00 0.00 C ATOM 126 CG PRO A 12 -10.502 -3.533 -3.000 1.00 0.00 C ATOM 127 CD PRO A 12 -9.709 -4.675 -2.429 1.00 0.00 C ATOM 0 HA PRO A 12 -9.043 -4.979 -5.604 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.558 -2.732 -4.986 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.241 -4.340 -4.841 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.083 -2.575 -2.693 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.533 -3.558 -2.646 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.206 -4.392 -1.504 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.345 -5.529 -2.197 1.00 0.00 H new ATOM 135 N PHE A 13 -7.437 -2.644 -4.053 1.00 0.00 N ATOM 136 CA PHE A 13 -6.450 -1.587 -4.238 1.00 0.00 C ATOM 137 C PHE A 13 -5.033 -2.132 -4.079 1.00 0.00 C ATOM 138 O PHE A 13 -4.700 -2.741 -3.063 1.00 0.00 O ATOM 139 CB PHE A 13 -6.688 -0.456 -3.236 1.00 0.00 C ATOM 140 CG PHE A 13 -8.081 0.104 -3.284 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.438 1.026 -4.254 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.034 -0.293 -2.358 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.720 1.543 -4.301 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.316 0.220 -2.401 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.659 1.140 -3.373 1.00 0.00 C ATOM 0 H PHE A 13 -7.602 -2.902 -3.080 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.559 -1.196 -5.250 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.488 -0.824 -2.230 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.976 0.346 -3.430 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.707 1.345 -4.982 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.771 -1.011 -1.595 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.986 2.261 -5.063 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.050 -0.098 -1.675 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.660 1.543 -3.407 1.00 0.00 H new ATOM 155 N LYS A 14 -4.203 -1.909 -5.093 1.00 0.00 N ATOM 156 CA LYS A 14 -2.822 -2.375 -5.068 1.00 0.00 C ATOM 157 C LYS A 14 -1.864 -1.264 -5.485 1.00 0.00 C ATOM 158 O LYS A 14 -1.961 -0.729 -6.590 1.00 0.00 O ATOM 159 CB LYS A 14 -2.653 -3.582 -5.994 1.00 0.00 C ATOM 160 CG LYS A 14 -1.254 -4.172 -5.975 1.00 0.00 C ATOM 161 CD LYS A 14 -0.355 -3.506 -7.003 1.00 0.00 C ATOM 162 CE LYS A 14 -0.419 -4.219 -8.345 1.00 0.00 C ATOM 163 NZ LYS A 14 0.452 -3.567 -9.362 1.00 0.00 N ATOM 0 H LYS A 14 -4.463 -1.408 -5.943 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.584 -2.671 -4.046 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.367 -4.353 -5.706 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.899 -3.285 -7.013 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.822 -4.054 -4.981 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.307 -5.242 -6.175 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.653 -2.465 -7.128 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.673 -3.502 -6.641 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.115 -5.258 -8.219 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.449 -4.229 -8.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.380 -4.083 -10.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.146 -2.583 -9.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.439 -3.580 -9.033 1.00 0.00 H new ATOM 177 N CYS A 15 -0.939 -0.921 -4.595 1.00 0.00 N ATOM 178 CA CYS A 15 0.037 0.126 -4.871 1.00 0.00 C ATOM 179 C CYS A 15 0.829 -0.188 -6.137 1.00 0.00 C ATOM 180 O CYS A 15 1.425 -1.259 -6.260 1.00 0.00 O ATOM 181 CB CYS A 15 0.991 0.288 -3.686 1.00 0.00 C ATOM 182 SG CYS A 15 1.956 1.833 -3.713 1.00 0.00 S ATOM 0 H CYS A 15 -0.845 -1.353 -3.676 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.503 1.060 -5.024 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.415 0.248 -2.762 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.679 -0.557 -3.669 1.00 0.00 H new ATOM 0 HG CYS A 15 1.803 2.420 -4.863 1.00 0.00 H new ATOM 187 N LYS A 16 0.831 0.752 -7.075 1.00 0.00 N ATOM 188 CA LYS A 16 1.551 0.578 -8.332 1.00 0.00 C ATOM 189 C LYS A 16 2.997 1.044 -8.200 1.00 0.00 C ATOM 190 O LYS A 16 3.630 1.418 -9.186 1.00 0.00 O ATOM 191 CB LYS A 16 0.854 1.352 -9.453 1.00 0.00 C ATOM 192 CG LYS A 16 1.032 0.726 -10.826 1.00 0.00 C ATOM 193 CD LYS A 16 0.035 1.285 -11.827 1.00 0.00 C ATOM 194 CE LYS A 16 -1.316 0.595 -11.712 1.00 0.00 C ATOM 195 NZ LYS A 16 -2.207 0.925 -12.859 1.00 0.00 N ATOM 0 H LYS A 16 0.342 1.643 -6.989 1.00 0.00 H new ATOM 0 HA LYS A 16 1.552 -0.484 -8.578 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.211 1.420 -9.229 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.241 2.371 -9.475 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.046 0.908 -11.181 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.909 -0.355 -10.753 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.087 2.356 -11.662 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.424 1.160 -12.838 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.170 -0.484 -11.665 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.798 0.893 -10.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.117 0.436 -12.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.367 1.952 -12.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.759 0.618 -13.746 1.00 0.00 H new ATOM 209 N GLU A 17 3.513 1.018 -6.975 1.00 0.00 N ATOM 210 CA GLU A 17 4.885 1.438 -6.716 1.00 0.00 C ATOM 211 C GLU A 17 5.675 0.324 -6.034 1.00 0.00 C ATOM 212 O GLU A 17 6.810 0.032 -6.412 1.00 0.00 O ATOM 213 CB GLU A 17 4.901 2.696 -5.845 1.00 0.00 C ATOM 214 CG GLU A 17 4.584 3.970 -6.611 1.00 0.00 C ATOM 215 CD GLU A 17 5.764 4.475 -7.417 1.00 0.00 C ATOM 216 OE1 GLU A 17 6.773 4.881 -6.803 1.00 0.00 O ATOM 217 OE2 GLU A 17 5.678 4.466 -8.663 1.00 0.00 O ATOM 0 H GLU A 17 3.002 0.711 -6.147 1.00 0.00 H new ATOM 0 HA GLU A 17 5.356 1.661 -7.673 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.178 2.578 -5.038 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.883 2.795 -5.382 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.743 3.787 -7.280 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.271 4.743 -5.909 1.00 0.00 H new ATOM 224 N CYS A 18 5.067 -0.294 -5.027 1.00 0.00 N ATOM 225 CA CYS A 18 5.712 -1.374 -4.291 1.00 0.00 C ATOM 226 C CYS A 18 4.950 -2.684 -4.469 1.00 0.00 C ATOM 227 O CYS A 18 5.542 -3.728 -4.740 1.00 0.00 O ATOM 228 CB CYS A 18 5.804 -1.023 -2.805 1.00 0.00 C ATOM 229 SG CYS A 18 4.194 -0.697 -2.016 1.00 0.00 S ATOM 0 H CYS A 18 4.128 -0.065 -4.702 1.00 0.00 H new ATOM 0 HA CYS A 18 6.718 -1.502 -4.690 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.295 -1.842 -2.279 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.438 -0.144 -2.689 1.00 0.00 H new ATOM 0 HG CYS A 18 3.551 0.205 -2.697 1.00 0.00 H new ATOM 234 N GLY A 19 3.630 -2.621 -4.314 1.00 0.00 N ATOM 235 CA GLY A 19 2.808 -3.808 -4.461 1.00 0.00 C ATOM 236 C GLY A 19 1.999 -4.111 -3.216 1.00 0.00 C ATOM 237 O GLY A 19 1.654 -5.264 -2.955 1.00 0.00 O ATOM 0 H GLY A 19 3.116 -1.769 -4.089 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.132 -3.676 -5.306 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.446 -4.661 -4.693 1.00 0.00 H new ATOM 241 N LYS A 20 1.697 -3.074 -2.442 1.00 0.00 N ATOM 242 CA LYS A 20 0.924 -3.233 -1.216 1.00 0.00 C ATOM 243 C LYS A 20 -0.570 -3.283 -1.517 1.00 0.00 C ATOM 244 O LYS A 20 -1.044 -2.650 -2.460 1.00 0.00 O ATOM 245 CB LYS A 20 1.222 -2.086 -0.248 1.00 0.00 C ATOM 246 CG LYS A 20 1.094 -2.475 1.215 1.00 0.00 C ATOM 247 CD LYS A 20 -0.316 -2.244 1.732 1.00 0.00 C ATOM 248 CE LYS A 20 -0.557 -2.978 3.042 1.00 0.00 C ATOM 249 NZ LYS A 20 -0.406 -4.451 2.889 1.00 0.00 N ATOM 0 H LYS A 20 1.976 -2.114 -2.642 1.00 0.00 H new ATOM 0 HA LYS A 20 1.215 -4.176 -0.753 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.233 -1.721 -0.431 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.542 -1.260 -0.456 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.360 -3.525 1.338 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.800 -1.895 1.810 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.481 -1.176 1.876 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.037 -2.580 0.987 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.144 -2.617 3.794 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.559 -2.752 3.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.249 -4.928 3.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.298 -4.686 1.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.435 -4.770 3.411 1.00 0.00 H new ATOM 263 N ALA A 21 -1.307 -4.039 -0.710 1.00 0.00 N ATOM 264 CA ALA A 21 -2.748 -4.168 -0.889 1.00 0.00 C ATOM 265 C ALA A 21 -3.506 -3.397 0.187 1.00 0.00 C ATOM 266 O ALA A 21 -3.071 -3.324 1.336 1.00 0.00 O ATOM 267 CB ALA A 21 -3.153 -5.634 -0.873 1.00 0.00 C ATOM 0 H ALA A 21 -0.930 -4.571 0.074 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.008 -3.741 -1.857 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.232 -5.715 -1.008 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.646 -6.160 -1.682 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.872 -6.079 0.082 1.00 0.00 H new ATOM 273 N PHE A 22 -4.642 -2.821 -0.194 1.00 0.00 N ATOM 274 CA PHE A 22 -5.459 -2.053 0.738 1.00 0.00 C ATOM 275 C PHE A 22 -6.933 -2.423 0.600 1.00 0.00 C ATOM 276 O PHE A 22 -7.444 -2.579 -0.509 1.00 0.00 O ATOM 277 CB PHE A 22 -5.273 -0.554 0.497 1.00 0.00 C ATOM 278 CG PHE A 22 -3.860 -0.171 0.161 1.00 0.00 C ATOM 279 CD1 PHE A 22 -3.348 -0.402 -1.105 1.00 0.00 C ATOM 280 CD2 PHE A 22 -3.044 0.419 1.113 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.048 -0.050 -1.417 1.00 0.00 C ATOM 282 CE2 PHE A 22 -1.743 0.772 0.807 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.245 0.536 -0.460 1.00 0.00 C ATOM 0 H PHE A 22 -5.017 -2.872 -1.141 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.135 -2.294 1.751 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.929 -0.241 -0.315 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.586 -0.009 1.388 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.971 -0.862 -1.857 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.429 0.605 2.105 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.661 -0.233 -2.409 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.117 1.232 1.557 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.228 0.810 -0.701 1.00 0.00 H new ATOM 293 N ARG A 23 -7.611 -2.563 1.735 1.00 0.00 N ATOM 294 CA ARG A 23 -9.025 -2.916 1.742 1.00 0.00 C ATOM 295 C ARG A 23 -9.874 -1.770 1.200 1.00 0.00 C ATOM 296 O ARG A 23 -10.867 -1.995 0.509 1.00 0.00 O ATOM 297 CB ARG A 23 -9.476 -3.273 3.160 1.00 0.00 C ATOM 298 CG ARG A 23 -9.218 -2.173 4.177 1.00 0.00 C ATOM 299 CD ARG A 23 -9.366 -2.685 5.601 1.00 0.00 C ATOM 300 NE ARG A 23 -8.125 -3.265 6.106 1.00 0.00 N ATOM 301 CZ ARG A 23 -7.853 -3.408 7.398 1.00 0.00 C ATOM 302 NH1 ARG A 23 -8.731 -3.016 8.311 1.00 0.00 N ATOM 303 NH2 ARG A 23 -6.701 -3.945 7.780 1.00 0.00 N ATOM 0 H ARG A 23 -7.203 -2.437 2.661 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.161 -3.783 1.096 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -10.542 -3.501 3.146 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.960 -4.179 3.479 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.214 -1.773 4.035 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.915 -1.351 4.010 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.674 -1.866 6.251 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.157 -3.434 5.636 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.429 -3.578 5.429 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.618 -2.603 8.022 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.520 -3.127 9.303 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.023 -4.249 7.081 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.494 -4.054 8.773 1.00 0.00 H new ATOM 317 N GLN A 24 -9.476 -0.543 1.519 1.00 0.00 N ATOM 318 CA GLN A 24 -10.202 0.637 1.065 1.00 0.00 C ATOM 319 C GLN A 24 -9.291 1.561 0.264 1.00 0.00 C ATOM 320 O GLN A 24 -8.068 1.490 0.372 1.00 0.00 O ATOM 321 CB GLN A 24 -10.790 1.391 2.259 1.00 0.00 C ATOM 322 CG GLN A 24 -11.798 0.579 3.056 1.00 0.00 C ATOM 323 CD GLN A 24 -13.178 0.584 2.429 1.00 0.00 C ATOM 324 OE1 GLN A 24 -13.692 -0.459 2.023 1.00 0.00 O ATOM 325 NE2 GLN A 24 -13.786 1.761 2.346 1.00 0.00 N ATOM 0 H GLN A 24 -8.655 -0.340 2.090 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.014 0.306 0.418 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.979 1.697 2.920 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.271 2.302 1.902 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.445 -0.449 3.140 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.862 0.978 4.068 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.323 2.600 2.695 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.716 1.826 1.933 1.00 0.00 H new ATOM 334 N ASN A 25 -9.897 2.428 -0.542 1.00 0.00 N ATOM 335 CA ASN A 25 -9.140 3.366 -1.363 1.00 0.00 C ATOM 336 C ASN A 25 -8.372 4.355 -0.491 1.00 0.00 C ATOM 337 O ASN A 25 -7.201 4.642 -0.744 1.00 0.00 O ATOM 338 CB ASN A 25 -10.077 4.122 -2.306 1.00 0.00 C ATOM 339 CG ASN A 25 -11.306 4.657 -1.595 1.00 0.00 C ATOM 340 OD1 ASN A 25 -12.076 3.897 -1.008 1.00 0.00 O ATOM 341 ND2 ASN A 25 -11.493 5.970 -1.645 1.00 0.00 N ATOM 0 H ASN A 25 -10.909 2.500 -0.644 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.423 2.796 -1.954 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.536 4.950 -2.764 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.388 3.459 -3.113 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.302 6.388 -1.185 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.828 6.561 -2.144 1.00 0.00 H new ATOM 348 N ILE A 26 -9.038 4.872 0.536 1.00 0.00 N ATOM 349 CA ILE A 26 -8.417 5.826 1.446 1.00 0.00 C ATOM 350 C ILE A 26 -7.031 5.358 1.873 1.00 0.00 C ATOM 351 O ILE A 26 -6.064 6.119 1.824 1.00 0.00 O ATOM 352 CB ILE A 26 -9.280 6.050 2.702 1.00 0.00 C ATOM 353 CG1 ILE A 26 -8.629 7.088 3.617 1.00 0.00 C ATOM 354 CG2 ILE A 26 -9.487 4.738 3.443 1.00 0.00 C ATOM 355 CD1 ILE A 26 -9.582 7.687 4.628 1.00 0.00 C ATOM 0 H ILE A 26 -10.007 4.646 0.759 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.328 6.767 0.903 1.00 0.00 H new ATOM 0 HB ILE A 26 -10.254 6.428 2.392 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.797 6.623 4.146 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.211 7.888 3.006 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -10.099 4.913 4.328 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.990 4.026 2.789 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.521 4.334 3.744 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.051 8.414 5.242 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -10.402 8.182 4.107 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.981 6.897 5.265 1.00 0.00 H new ATOM 367 N HIS A 27 -6.940 4.099 2.290 1.00 0.00 N ATOM 368 CA HIS A 27 -5.670 3.527 2.724 1.00 0.00 C ATOM 369 C HIS A 27 -4.632 3.599 1.608 1.00 0.00 C ATOM 370 O HIS A 27 -3.525 4.100 1.807 1.00 0.00 O ATOM 371 CB HIS A 27 -5.864 2.075 3.163 1.00 0.00 C ATOM 372 CG HIS A 27 -6.305 1.934 4.587 1.00 0.00 C ATOM 373 ND1 HIS A 27 -6.990 0.833 5.057 1.00 0.00 N ATOM 374 CD2 HIS A 27 -6.155 2.762 5.647 1.00 0.00 C ATOM 375 CE1 HIS A 27 -7.244 0.991 6.344 1.00 0.00 C ATOM 376 NE2 HIS A 27 -6.747 2.153 6.726 1.00 0.00 N ATOM 0 H HIS A 27 -7.730 3.456 2.337 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.308 4.110 3.571 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.602 1.603 2.514 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.927 1.534 3.026 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.662 3.723 5.645 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -7.769 0.289 6.976 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.795 2.536 7.670 1.00 0.00 H new ATOM 384 N LEU A 28 -4.997 3.095 0.434 1.00 0.00 N ATOM 385 CA LEU A 28 -4.097 3.102 -0.714 1.00 0.00 C ATOM 386 C LEU A 28 -3.608 4.515 -1.014 1.00 0.00 C ATOM 387 O LEU A 28 -2.405 4.760 -1.107 1.00 0.00 O ATOM 388 CB LEU A 28 -4.802 2.523 -1.942 1.00 0.00 C ATOM 389 CG LEU A 28 -4.168 2.848 -3.295 1.00 0.00 C ATOM 390 CD1 LEU A 28 -2.799 2.198 -3.414 1.00 0.00 C ATOM 391 CD2 LEU A 28 -5.075 2.397 -4.431 1.00 0.00 C ATOM 0 H LEU A 28 -5.909 2.677 0.252 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.234 2.482 -0.472 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.845 1.439 -1.834 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.831 2.883 -1.949 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.041 3.928 -3.364 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.364 2.441 -4.383 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.150 2.570 -2.621 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.900 1.117 -3.322 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.608 2.636 -5.386 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.234 1.321 -4.364 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.034 2.911 -4.357 1.00 0.00 H new ATOM 403 N ALA A 29 -4.548 5.443 -1.163 1.00 0.00 N ATOM 404 CA ALA A 29 -4.213 6.832 -1.448 1.00 0.00 C ATOM 405 C ALA A 29 -3.311 7.413 -0.363 1.00 0.00 C ATOM 406 O ALA A 29 -2.428 8.223 -0.645 1.00 0.00 O ATOM 407 CB ALA A 29 -5.479 7.664 -1.584 1.00 0.00 C ATOM 0 H ALA A 29 -5.548 5.257 -1.091 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.669 6.862 -2.392 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.213 8.699 -1.797 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.087 7.271 -2.399 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.046 7.619 -0.654 1.00 0.00 H new ATOM 413 N SER A 30 -3.539 6.993 0.877 1.00 0.00 N ATOM 414 CA SER A 30 -2.750 7.475 2.004 1.00 0.00 C ATOM 415 C SER A 30 -1.381 6.803 2.036 1.00 0.00 C ATOM 416 O SER A 30 -0.469 7.257 2.728 1.00 0.00 O ATOM 417 CB SER A 30 -3.489 7.216 3.319 1.00 0.00 C ATOM 418 OG SER A 30 -4.678 7.984 3.395 1.00 0.00 O ATOM 0 H SER A 30 -4.264 6.320 1.127 1.00 0.00 H new ATOM 0 HA SER A 30 -2.605 8.548 1.882 1.00 0.00 H new ATOM 0 HB2 SER A 30 -3.731 6.156 3.401 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.840 7.461 4.159 1.00 0.00 H new ATOM 0 HG SER A 30 -5.394 7.528 2.906 1.00 0.00 H new ATOM 424 N HIS A 31 -1.245 5.717 1.282 1.00 0.00 N ATOM 425 CA HIS A 31 0.013 4.980 1.222 1.00 0.00 C ATOM 426 C HIS A 31 0.855 5.438 0.035 1.00 0.00 C ATOM 427 O HIS A 31 2.071 5.602 0.149 1.00 0.00 O ATOM 428 CB HIS A 31 -0.255 3.478 1.123 1.00 0.00 C ATOM 429 CG HIS A 31 0.953 2.678 0.744 1.00 0.00 C ATOM 430 ND1 HIS A 31 1.759 2.049 1.669 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.489 2.405 -0.468 1.00 0.00 C ATOM 432 CE1 HIS A 31 2.740 1.424 1.042 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.599 1.624 -0.256 1.00 0.00 N ATOM 0 H HIS A 31 -1.990 5.328 0.704 1.00 0.00 H new ATOM 0 HA HIS A 31 0.568 5.182 2.138 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.631 3.120 2.081 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.041 3.305 0.387 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.114 2.739 -1.424 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.524 0.848 1.511 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.214 1.258 -0.983 1.00 0.00 H new ATOM 441 N LEU A 32 0.202 5.642 -1.103 1.00 0.00 N ATOM 442 CA LEU A 32 0.890 6.081 -2.313 1.00 0.00 C ATOM 443 C LEU A 32 1.813 7.259 -2.017 1.00 0.00 C ATOM 444 O LEU A 32 2.926 7.334 -2.537 1.00 0.00 O ATOM 445 CB LEU A 32 -0.125 6.470 -3.388 1.00 0.00 C ATOM 446 CG LEU A 32 -0.911 5.319 -4.018 1.00 0.00 C ATOM 447 CD1 LEU A 32 -1.984 5.854 -4.953 1.00 0.00 C ATOM 448 CD2 LEU A 32 0.026 4.378 -4.761 1.00 0.00 C ATOM 0 H LEU A 32 -0.803 5.511 -1.214 1.00 0.00 H new ATOM 0 HA LEU A 32 1.496 5.252 -2.678 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.835 7.172 -2.951 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.401 7.001 -4.181 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.400 4.759 -3.221 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.533 5.021 -5.392 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.672 6.487 -4.393 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.517 6.439 -5.746 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.550 3.565 -5.203 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.543 4.926 -5.549 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.757 3.968 -4.064 1.00 0.00 H new ATOM 460 N ARG A 33 1.342 8.176 -1.178 1.00 0.00 N ATOM 461 CA ARG A 33 2.125 9.351 -0.813 1.00 0.00 C ATOM 462 C ARG A 33 3.497 8.946 -0.281 1.00 0.00 C ATOM 463 O ARG A 33 4.475 9.677 -0.439 1.00 0.00 O ATOM 464 CB ARG A 33 1.383 10.178 0.239 1.00 0.00 C ATOM 465 CG ARG A 33 1.298 9.501 1.597 1.00 0.00 C ATOM 466 CD ARG A 33 0.576 10.376 2.611 1.00 0.00 C ATOM 467 NE ARG A 33 1.484 11.308 3.274 1.00 0.00 N ATOM 468 CZ ARG A 33 1.091 12.451 3.825 1.00 0.00 C ATOM 469 NH1 ARG A 33 -0.187 12.801 3.791 1.00 0.00 N ATOM 470 NH2 ARG A 33 1.977 13.246 4.410 1.00 0.00 N ATOM 0 H ARG A 33 0.423 8.128 -0.738 1.00 0.00 H new ATOM 0 HA ARG A 33 2.265 9.956 -1.709 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.884 11.139 0.353 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.374 10.384 -0.119 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.776 8.549 1.498 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.302 9.278 1.957 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.215 10.935 2.110 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.096 9.744 3.358 1.00 0.00 H new ATOM 0 HE ARG A 33 2.474 11.068 3.316 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.871 12.192 3.341 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.487 13.679 4.215 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.961 12.980 4.437 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.674 14.123 4.833 1.00 0.00 H new ATOM 484 N ILE A 34 3.560 7.778 0.348 1.00 0.00 N ATOM 485 CA ILE A 34 4.812 7.276 0.902 1.00 0.00 C ATOM 486 C ILE A 34 5.857 7.079 -0.191 1.00 0.00 C ATOM 487 O ILE A 34 7.040 6.889 0.093 1.00 0.00 O ATOM 488 CB ILE A 34 4.604 5.943 1.645 1.00 0.00 C ATOM 489 CG1 ILE A 34 4.543 4.783 0.649 1.00 0.00 C ATOM 490 CG2 ILE A 34 3.336 5.996 2.484 1.00 0.00 C ATOM 491 CD1 ILE A 34 5.885 4.134 0.394 1.00 0.00 C ATOM 0 H ILE A 34 2.760 7.161 0.487 1.00 0.00 H new ATOM 0 HA ILE A 34 5.167 8.025 1.610 1.00 0.00 H new ATOM 0 HB ILE A 34 5.450 5.780 2.312 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.850 4.030 1.023 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.139 5.147 -0.296 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.203 5.047 3.003 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.417 6.801 3.215 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.479 6.179 1.836 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.766 3.320 -0.321 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.576 4.874 -0.010 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.282 3.739 1.329 1.00 0.00 H new ATOM 503 N HIS A 35 5.412 7.127 -1.443 1.00 0.00 N ATOM 504 CA HIS A 35 6.309 6.956 -2.580 1.00 0.00 C ATOM 505 C HIS A 35 6.530 8.281 -3.302 1.00 0.00 C ATOM 506 O HIS A 35 7.564 8.490 -3.938 1.00 0.00 O ATOM 507 CB HIS A 35 5.743 5.920 -3.552 1.00 0.00 C ATOM 508 CG HIS A 35 5.755 4.523 -3.013 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.917 3.827 -2.755 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.739 3.692 -2.683 1.00 0.00 C ATOM 511 CE1 HIS A 35 6.615 2.628 -2.290 1.00 0.00 C ATOM 512 NE2 HIS A 35 5.300 2.521 -2.236 1.00 0.00 N ATOM 0 H HIS A 35 4.436 7.283 -1.695 1.00 0.00 H new ATOM 0 HA HIS A 35 7.269 6.603 -2.204 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.719 6.194 -3.806 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.319 5.949 -4.477 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.684 3.909 -2.757 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.323 1.865 -2.003 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.785 1.702 -1.914 1.00 0.00 H new