USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 202 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 14 CYS SG : rot -149:sc= -0.648! USER MOD Set 1.2: A 17 CYS SG : rot 132:sc= 0.488 USER MOD Set 1.3: A 30 HIS : no HE2:sc= -1.51 K(o=-3.3,f=-5) USER MOD Set 1.4: A 34 HIS : no HD1:sc= -1.66! K(o=-3.3!,f=-5) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.673 X(o=-0.67,f=-0.71) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0878 USER MOD Single : A 24 SER OG : rot -92:sc= 0.165 USER MOD Single : A 26 HIS : no HD1:sc= -0.929 K(o=-0.93,f=0.18) USER MOD Single : A 32 LYS NZ :NH3+ -155:sc= 0.00234 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 10 7.398 -8.363 0.866 1.00 0.00 N ATOM 118 CA LYS A 10 6.112 -8.974 0.497 1.00 0.00 C ATOM 119 C LYS A 10 5.807 -8.860 -1.001 1.00 0.00 C ATOM 120 O LYS A 10 6.224 -7.919 -1.671 1.00 0.00 O ATOM 121 CB LYS A 10 4.975 -8.381 1.331 1.00 0.00 C ATOM 122 CG LYS A 10 4.481 -9.332 2.409 1.00 0.00 C ATOM 123 CD LYS A 10 4.531 -8.700 3.790 1.00 0.00 C ATOM 124 CE LYS A 10 4.188 -9.710 4.872 1.00 0.00 C ATOM 125 NZ LYS A 10 4.062 -9.075 6.210 1.00 0.00 N ATOM 0 HA LYS A 10 6.194 -10.038 0.717 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.315 -7.456 1.796 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.145 -8.121 0.674 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.458 -9.634 2.185 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.089 -10.236 2.402 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.526 -8.294 3.971 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.833 -7.864 3.835 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.253 -10.209 4.618 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.960 -10.479 4.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.827 -9.800 6.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.962 -8.621 6.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.308 -8.359 6.185 1.00 0.00 H new ATOM 139 N PRO A 11 5.130 -9.865 -1.571 1.00 0.00 N ATOM 140 CA PRO A 11 4.802 -9.876 -2.998 1.00 0.00 C ATOM 141 C PRO A 11 3.823 -8.765 -3.365 1.00 0.00 C ATOM 142 O PRO A 11 3.718 -8.369 -4.527 1.00 0.00 O ATOM 143 CB PRO A 11 4.158 -11.247 -3.214 1.00 0.00 C ATOM 144 CG PRO A 11 3.681 -11.662 -1.866 1.00 0.00 C ATOM 145 CD PRO A 11 4.667 -11.087 -0.891 1.00 0.00 C ATOM 0 HA PRO A 11 5.681 -9.708 -3.620 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.333 -11.189 -3.924 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.876 -11.962 -3.617 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.676 -11.287 -1.674 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.637 -12.748 -1.784 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.202 -10.863 0.069 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.489 -11.776 -0.694 1.00 0.00 H new ATOM 153 N PHE A 12 3.111 -8.264 -2.362 1.00 0.00 N ATOM 154 CA PHE A 12 2.130 -7.213 -2.562 1.00 0.00 C ATOM 155 C PHE A 12 2.445 -6.008 -1.688 1.00 0.00 C ATOM 156 O PHE A 12 1.885 -5.841 -0.611 1.00 0.00 O ATOM 157 CB PHE A 12 0.728 -7.731 -2.248 1.00 0.00 C ATOM 158 CG PHE A 12 0.335 -8.921 -3.075 1.00 0.00 C ATOM 159 CD1 PHE A 12 0.287 -8.836 -4.457 1.00 0.00 C ATOM 160 CD2 PHE A 12 0.019 -10.125 -2.473 1.00 0.00 C ATOM 161 CE1 PHE A 12 -0.068 -9.929 -5.222 1.00 0.00 C ATOM 162 CE2 PHE A 12 -0.336 -11.222 -3.232 1.00 0.00 C ATOM 163 CZ PHE A 12 -0.380 -11.126 -4.608 1.00 0.00 C ATOM 0 H PHE A 12 3.199 -8.575 -1.395 1.00 0.00 H new ATOM 0 HA PHE A 12 2.170 -6.904 -3.607 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.675 -7.997 -1.192 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.007 -6.930 -2.411 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.531 -7.902 -4.942 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.050 -10.208 -1.397 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.102 -9.848 -6.298 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.580 -12.156 -2.748 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.657 -11.984 -5.203 1.00 0.00 H new ATOM 173 N GLN A 13 3.365 -5.186 -2.145 1.00 0.00 N ATOM 174 CA GLN A 13 3.754 -3.992 -1.428 1.00 0.00 C ATOM 175 C GLN A 13 3.127 -2.762 -2.077 1.00 0.00 C ATOM 176 O GLN A 13 2.765 -2.798 -3.254 1.00 0.00 O ATOM 177 CB GLN A 13 5.266 -3.896 -1.446 1.00 0.00 C ATOM 178 CG GLN A 13 5.814 -3.480 -2.790 1.00 0.00 C ATOM 179 CD GLN A 13 6.109 -4.667 -3.688 1.00 0.00 C ATOM 180 OE1 GLN A 13 5.485 -4.840 -4.738 1.00 0.00 O ATOM 181 NE2 GLN A 13 7.046 -5.504 -3.276 1.00 0.00 N ATOM 0 H GLN A 13 3.864 -5.327 -3.024 1.00 0.00 H new ATOM 0 HA GLN A 13 3.403 -4.041 -0.397 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.588 -3.179 -0.691 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.689 -4.862 -1.170 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.097 -2.824 -3.284 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.727 -2.903 -2.644 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.540 -5.326 -2.401 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.275 -6.327 -3.833 1.00 0.00 H new ATOM 190 N CYS A 14 3.033 -1.669 -1.331 1.00 0.00 N ATOM 191 CA CYS A 14 2.493 -0.436 -1.877 1.00 0.00 C ATOM 192 C CYS A 14 3.508 0.221 -2.797 1.00 0.00 C ATOM 193 O CYS A 14 4.583 0.612 -2.352 1.00 0.00 O ATOM 194 CB CYS A 14 2.093 0.552 -0.773 1.00 0.00 C ATOM 195 SG CYS A 14 1.503 2.144 -1.444 1.00 0.00 S ATOM 0 H CYS A 14 3.322 -1.613 -0.354 1.00 0.00 H new ATOM 0 HA CYS A 14 1.597 -0.697 -2.440 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.311 0.108 -0.158 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.948 0.730 -0.121 1.00 0.00 H new ATOM 0 HG CYS A 14 1.797 3.100 -0.614 1.00 0.00 H new ATOM 200 N PRO A 15 3.147 0.432 -4.069 1.00 0.00 N ATOM 201 CA PRO A 15 4.010 1.113 -5.033 1.00 0.00 C ATOM 202 C PRO A 15 4.048 2.622 -4.806 1.00 0.00 C ATOM 203 O PRO A 15 4.662 3.365 -5.575 1.00 0.00 O ATOM 204 CB PRO A 15 3.357 0.786 -6.375 1.00 0.00 C ATOM 205 CG PRO A 15 1.913 0.611 -6.060 1.00 0.00 C ATOM 206 CD PRO A 15 1.845 0.061 -4.657 1.00 0.00 C ATOM 0 HA PRO A 15 5.048 0.790 -4.959 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.510 1.589 -7.096 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.780 -0.119 -6.811 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.383 1.561 -6.131 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.441 -0.071 -6.767 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.016 0.494 -4.098 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.700 -1.019 -4.658 1.00 0.00 H new ATOM 214 N ASP A 16 3.377 3.075 -3.752 1.00 0.00 N ATOM 215 CA ASP A 16 3.324 4.488 -3.428 1.00 0.00 C ATOM 216 C ASP A 16 4.146 4.787 -2.179 1.00 0.00 C ATOM 217 O ASP A 16 4.619 5.910 -1.991 1.00 0.00 O ATOM 218 CB ASP A 16 1.876 4.916 -3.204 1.00 0.00 C ATOM 219 CG ASP A 16 1.315 5.720 -4.357 1.00 0.00 C ATOM 220 OD1 ASP A 16 1.829 6.826 -4.622 1.00 0.00 O ATOM 221 OD2 ASP A 16 0.354 5.245 -5.001 1.00 0.00 O ATOM 0 H ASP A 16 2.861 2.477 -3.107 1.00 0.00 H new ATOM 0 HA ASP A 16 3.744 5.048 -4.264 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.260 4.030 -3.052 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.814 5.508 -2.291 1.00 0.00 H new ATOM 226 N CYS A 17 4.242 3.801 -1.292 1.00 0.00 N ATOM 227 CA CYS A 17 4.929 3.977 -0.017 1.00 0.00 C ATOM 228 C CYS A 17 6.143 3.070 0.116 1.00 0.00 C ATOM 229 O CYS A 17 7.004 3.329 0.953 1.00 0.00 O ATOM 230 CB CYS A 17 3.986 3.685 1.146 1.00 0.00 C ATOM 231 SG CYS A 17 2.511 4.734 1.198 1.00 0.00 S ATOM 0 H CYS A 17 3.851 2.869 -1.434 1.00 0.00 H new ATOM 0 HA CYS A 17 5.261 5.015 0.011 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.673 2.642 1.091 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.534 3.804 2.081 1.00 0.00 H new ATOM 0 HG CYS A 17 1.457 3.993 1.370 1.00 0.00 H new ATOM 236 N ASP A 18 6.042 1.889 -0.489 1.00 0.00 N ATOM 237 CA ASP A 18 6.975 0.786 -0.245 1.00 0.00 C ATOM 238 C ASP A 18 6.588 0.087 1.056 1.00 0.00 C ATOM 239 O ASP A 18 7.422 -0.154 1.930 1.00 0.00 O ATOM 240 CB ASP A 18 8.441 1.253 -0.203 1.00 0.00 C ATOM 241 CG ASP A 18 9.426 0.149 -0.544 1.00 0.00 C ATOM 242 OD1 ASP A 18 9.201 -1.007 -0.138 1.00 0.00 O ATOM 243 OD2 ASP A 18 10.449 0.440 -1.198 1.00 0.00 O ATOM 0 H ASP A 18 5.310 1.667 -1.164 1.00 0.00 H new ATOM 0 HA ASP A 18 6.902 0.087 -1.078 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.573 2.079 -0.902 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.665 1.638 0.792 1.00 0.00 H new ATOM 248 N ARG A 19 5.303 -0.241 1.162 1.00 0.00 N ATOM 249 CA ARG A 19 4.777 -0.966 2.315 1.00 0.00 C ATOM 250 C ARG A 19 5.000 -2.463 2.116 1.00 0.00 C ATOM 251 O ARG A 19 5.855 -2.860 1.329 1.00 0.00 O ATOM 252 CB ARG A 19 3.279 -0.688 2.497 1.00 0.00 C ATOM 253 CG ARG A 19 2.933 0.783 2.661 1.00 0.00 C ATOM 254 CD ARG A 19 2.342 1.074 4.031 1.00 0.00 C ATOM 255 NE ARG A 19 0.918 0.729 4.118 1.00 0.00 N ATOM 256 CZ ARG A 19 0.311 0.386 5.261 1.00 0.00 C ATOM 257 NH1 ARG A 19 1.000 0.347 6.393 1.00 0.00 N ATOM 258 NH2 ARG A 19 -0.982 0.090 5.271 1.00 0.00 N ATOM 0 H ARG A 19 4.602 -0.014 0.457 1.00 0.00 H new ATOM 0 HA ARG A 19 5.301 -0.628 3.209 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.741 -1.082 1.635 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.924 -1.233 3.372 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.830 1.386 2.516 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.223 1.078 1.889 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.894 0.515 4.787 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.470 2.132 4.260 1.00 0.00 H new ATOM 0 HE ARG A 19 0.362 0.752 3.263 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.993 0.578 6.394 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.537 0.086 7.263 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.519 0.123 4.405 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.439 -0.171 6.145 1.00 0.00 H new ATOM 272 N SER A 20 4.181 -3.290 2.752 1.00 0.00 N ATOM 273 CA SER A 20 4.257 -4.728 2.532 1.00 0.00 C ATOM 274 C SER A 20 2.997 -5.434 3.019 1.00 0.00 C ATOM 275 O SER A 20 2.611 -5.319 4.185 1.00 0.00 O ATOM 276 CB SER A 20 5.485 -5.319 3.220 1.00 0.00 C ATOM 277 OG SER A 20 5.842 -4.576 4.374 1.00 0.00 O ATOM 0 H SER A 20 3.465 -2.995 3.416 1.00 0.00 H new ATOM 0 HA SER A 20 4.344 -4.888 1.457 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.284 -6.353 3.500 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.322 -5.334 2.522 1.00 0.00 H new ATOM 0 HG SER A 20 6.630 -4.981 4.793 1.00 0.00 H new ATOM 283 N PHE A 21 2.353 -6.147 2.108 1.00 0.00 N ATOM 284 CA PHE A 21 1.147 -6.894 2.421 1.00 0.00 C ATOM 285 C PHE A 21 1.254 -8.289 1.829 1.00 0.00 C ATOM 286 O PHE A 21 1.699 -8.455 0.694 1.00 0.00 O ATOM 287 CB PHE A 21 -0.093 -6.194 1.856 1.00 0.00 C ATOM 288 CG PHE A 21 -0.158 -4.724 2.161 1.00 0.00 C ATOM 289 CD1 PHE A 21 0.556 -3.813 1.400 1.00 0.00 C ATOM 290 CD2 PHE A 21 -0.933 -4.255 3.208 1.00 0.00 C ATOM 291 CE1 PHE A 21 0.502 -2.466 1.680 1.00 0.00 C ATOM 292 CE2 PHE A 21 -0.990 -2.906 3.492 1.00 0.00 C ATOM 293 CZ PHE A 21 -0.273 -2.012 2.724 1.00 0.00 C ATOM 0 H PHE A 21 2.651 -6.223 1.135 1.00 0.00 H new ATOM 0 HA PHE A 21 1.046 -6.953 3.505 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.114 -6.331 0.775 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.984 -6.677 2.256 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.162 -4.163 0.578 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.499 -4.952 3.808 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.067 -1.766 1.082 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.594 -2.551 4.314 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.319 -0.955 2.942 1.00 0.00 H new ATOM 303 N SER A 22 0.869 -9.286 2.600 1.00 0.00 N ATOM 304 CA SER A 22 0.912 -10.657 2.132 1.00 0.00 C ATOM 305 C SER A 22 -0.300 -10.938 1.246 1.00 0.00 C ATOM 306 O SER A 22 -0.323 -11.901 0.477 1.00 0.00 O ATOM 307 CB SER A 22 0.927 -11.605 3.329 1.00 0.00 C ATOM 308 OG SER A 22 0.838 -10.876 4.545 1.00 0.00 O ATOM 0 H SER A 22 0.523 -9.173 3.553 1.00 0.00 H new ATOM 0 HA SER A 22 1.817 -10.814 1.546 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.094 -12.305 3.256 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.842 -12.197 3.320 1.00 0.00 H new ATOM 0 HG SER A 22 0.847 -11.499 5.301 1.00 0.00 H new ATOM 314 N ARG A 23 -1.306 -10.078 1.369 1.00 0.00 N ATOM 315 CA ARG A 23 -2.532 -10.193 0.594 1.00 0.00 C ATOM 316 C ARG A 23 -2.734 -8.974 -0.272 1.00 0.00 C ATOM 317 O ARG A 23 -2.724 -7.837 0.203 1.00 0.00 O ATOM 318 CB ARG A 23 -3.740 -10.371 1.515 1.00 0.00 C ATOM 319 CG ARG A 23 -3.515 -11.364 2.643 1.00 0.00 C ATOM 320 CD ARG A 23 -4.594 -11.259 3.709 1.00 0.00 C ATOM 321 NE ARG A 23 -5.809 -10.611 3.211 1.00 0.00 N ATOM 322 CZ ARG A 23 -6.956 -11.249 2.988 1.00 0.00 C ATOM 323 NH1 ARG A 23 -7.055 -12.552 3.214 1.00 0.00 N ATOM 324 NH2 ARG A 23 -8.008 -10.579 2.540 1.00 0.00 N ATOM 0 H ARG A 23 -1.292 -9.283 2.008 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.440 -11.071 -0.045 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.003 -9.404 1.943 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.592 -10.699 0.920 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.500 -12.376 2.239 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.539 -11.187 3.095 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.840 -12.257 4.072 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.208 -10.697 4.559 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.774 -9.609 3.023 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.249 -13.072 3.561 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.937 -13.034 3.041 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.938 -9.576 2.367 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.888 -11.066 2.369 1.00 0.00 H new ATOM 338 N SER A 24 -2.977 -9.241 -1.538 1.00 0.00 N ATOM 339 CA SER A 24 -3.245 -8.212 -2.521 1.00 0.00 C ATOM 340 C SER A 24 -4.466 -7.380 -2.128 1.00 0.00 C ATOM 341 O SER A 24 -4.551 -6.187 -2.428 1.00 0.00 O ATOM 342 CB SER A 24 -3.469 -8.892 -3.861 1.00 0.00 C ATOM 343 OG SER A 24 -3.771 -10.271 -3.683 1.00 0.00 O ATOM 0 H SER A 24 -2.994 -10.188 -1.917 1.00 0.00 H new ATOM 0 HA SER A 24 -2.398 -7.529 -2.581 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.286 -8.402 -4.391 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.578 -8.787 -4.481 1.00 0.00 H new ATOM 0 HG SER A 24 -2.944 -10.795 -3.722 1.00 0.00 H new ATOM 349 N ASP A 25 -5.383 -8.019 -1.417 1.00 0.00 N ATOM 350 CA ASP A 25 -6.590 -7.363 -0.932 1.00 0.00 C ATOM 351 C ASP A 25 -6.245 -6.260 0.059 1.00 0.00 C ATOM 352 O ASP A 25 -6.738 -5.135 -0.043 1.00 0.00 O ATOM 353 CB ASP A 25 -7.495 -8.396 -0.265 1.00 0.00 C ATOM 354 CG ASP A 25 -8.371 -7.809 0.822 1.00 0.00 C ATOM 355 OD1 ASP A 25 -9.398 -7.184 0.493 1.00 0.00 O ATOM 356 OD2 ASP A 25 -8.035 -7.980 2.015 1.00 0.00 O ATOM 0 H ASP A 25 -5.313 -9.004 -1.160 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.108 -6.912 -1.778 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.128 -8.858 -1.023 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.879 -9.188 0.162 1.00 0.00 H new ATOM 361 N HIS A 26 -5.379 -6.596 1.003 1.00 0.00 N ATOM 362 CA HIS A 26 -4.950 -5.647 2.028 1.00 0.00 C ATOM 363 C HIS A 26 -4.179 -4.491 1.405 1.00 0.00 C ATOM 364 O HIS A 26 -4.306 -3.349 1.842 1.00 0.00 O ATOM 365 CB HIS A 26 -4.100 -6.344 3.091 1.00 0.00 C ATOM 366 CG HIS A 26 -4.879 -6.751 4.307 1.00 0.00 C ATOM 367 ND1 HIS A 26 -4.347 -6.750 5.576 1.00 0.00 N ATOM 368 CD2 HIS A 26 -6.154 -7.182 4.437 1.00 0.00 C ATOM 369 CE1 HIS A 26 -5.261 -7.161 6.435 1.00 0.00 C ATOM 370 NE2 HIS A 26 -6.368 -7.430 5.768 1.00 0.00 N ATOM 0 H HIS A 26 -4.956 -7.521 1.083 1.00 0.00 H new ATOM 0 HA HIS A 26 -5.841 -5.246 2.510 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.637 -7.228 2.653 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -3.292 -5.678 3.393 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.871 -7.308 3.639 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -5.126 -7.260 7.502 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -7.240 -7.767 6.176 1.00 0.00 H new ATOM 379 N LEU A 27 -3.470 -4.780 0.312 1.00 0.00 N ATOM 380 CA LEU A 27 -2.795 -3.745 -0.465 1.00 0.00 C ATOM 381 C LEU A 27 -3.800 -2.679 -0.886 1.00 0.00 C ATOM 382 O LEU A 27 -3.667 -1.505 -0.532 1.00 0.00 O ATOM 383 CB LEU A 27 -2.161 -4.349 -1.726 1.00 0.00 C ATOM 384 CG LEU A 27 -1.192 -3.440 -2.500 1.00 0.00 C ATOM 385 CD1 LEU A 27 -0.678 -2.294 -1.638 1.00 0.00 C ATOM 386 CD2 LEU A 27 -0.038 -4.243 -3.064 1.00 0.00 C ATOM 0 H LEU A 27 -3.350 -5.725 -0.053 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.016 -3.302 0.156 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.627 -5.255 -1.441 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.962 -4.650 -2.401 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.749 -3.002 -3.328 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.003 -1.676 -2.223 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.518 -1.688 -1.300 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.151 -2.697 -0.773 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.635 -3.580 -3.608 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.504 -4.722 -2.249 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.422 -5.005 -3.742 1.00 0.00 H new ATOM 398 N ALA A 28 -4.803 -3.113 -1.645 1.00 0.00 N ATOM 399 CA ALA A 28 -5.843 -2.226 -2.145 1.00 0.00 C ATOM 400 C ALA A 28 -6.538 -1.480 -1.011 1.00 0.00 C ATOM 401 O ALA A 28 -6.891 -0.313 -1.160 1.00 0.00 O ATOM 402 CB ALA A 28 -6.853 -3.015 -2.964 1.00 0.00 C ATOM 0 H ALA A 28 -4.915 -4.086 -1.928 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.370 -1.481 -2.785 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.627 -2.342 -3.333 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.349 -3.486 -3.808 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.308 -3.783 -2.339 1.00 0.00 H new ATOM 408 N LEU A 29 -6.714 -2.155 0.124 1.00 0.00 N ATOM 409 CA LEU A 29 -7.362 -1.554 1.287 1.00 0.00 C ATOM 410 C LEU A 29 -6.580 -0.347 1.790 1.00 0.00 C ATOM 411 O LEU A 29 -7.158 0.701 2.078 1.00 0.00 O ATOM 412 CB LEU A 29 -7.517 -2.581 2.404 1.00 0.00 C ATOM 413 CG LEU A 29 -8.552 -3.671 2.135 1.00 0.00 C ATOM 414 CD1 LEU A 29 -8.603 -4.652 3.294 1.00 0.00 C ATOM 415 CD2 LEU A 29 -9.920 -3.053 1.888 1.00 0.00 C ATOM 0 H LEU A 29 -6.416 -3.121 0.262 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.351 -1.216 0.979 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.551 -3.053 2.580 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.789 -2.060 3.322 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.258 -4.218 1.239 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.346 -5.422 3.086 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.625 -5.116 3.421 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.875 -4.123 4.207 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.647 -3.843 1.698 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -10.225 -2.482 2.765 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.869 -2.391 1.024 1.00 0.00 H new ATOM 427 N HIS A 30 -5.261 -0.474 1.842 1.00 0.00 N ATOM 428 CA HIS A 30 -4.415 0.641 2.243 1.00 0.00 C ATOM 429 C HIS A 30 -4.375 1.687 1.134 1.00 0.00 C ATOM 430 O HIS A 30 -4.301 2.891 1.391 1.00 0.00 O ATOM 431 CB HIS A 30 -2.990 0.159 2.572 1.00 0.00 C ATOM 432 CG HIS A 30 -1.932 1.211 2.384 1.00 0.00 C ATOM 433 ND1 HIS A 30 -1.788 2.306 3.201 1.00 0.00 N ATOM 434 CD2 HIS A 30 -0.990 1.343 1.415 1.00 0.00 C ATOM 435 CE1 HIS A 30 -0.791 3.056 2.710 1.00 0.00 C ATOM 436 NE2 HIS A 30 -0.268 2.517 1.622 1.00 0.00 N ATOM 0 H HIS A 30 -4.757 -1.331 1.613 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.837 1.089 3.142 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.964 -0.188 3.605 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.752 -0.698 1.942 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.341 2.512 4.033 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.825 0.645 0.607 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.457 3.985 3.149 1.00 0.00 H new ATOM 444 N ARG A 31 -4.384 1.218 -0.103 1.00 0.00 N ATOM 445 CA ARG A 31 -4.257 2.101 -1.250 1.00 0.00 C ATOM 446 C ARG A 31 -5.547 2.873 -1.500 1.00 0.00 C ATOM 447 O ARG A 31 -5.588 3.771 -2.342 1.00 0.00 O ATOM 448 CB ARG A 31 -3.860 1.313 -2.491 1.00 0.00 C ATOM 449 CG ARG A 31 -2.464 0.723 -2.395 1.00 0.00 C ATOM 450 CD ARG A 31 -1.844 0.509 -3.765 1.00 0.00 C ATOM 451 NE ARG A 31 -1.366 1.760 -4.349 1.00 0.00 N ATOM 452 CZ ARG A 31 -1.913 2.330 -5.422 1.00 0.00 C ATOM 453 NH1 ARG A 31 -2.970 1.778 -6.005 1.00 0.00 N ATOM 454 NH2 ARG A 31 -1.413 3.462 -5.899 1.00 0.00 N ATOM 0 H ARG A 31 -4.478 0.230 -0.338 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.471 2.823 -1.029 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.579 0.509 -2.650 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.914 1.966 -3.362 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.829 1.387 -1.809 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.507 -0.228 -1.864 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.014 -0.193 -3.682 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.580 0.056 -4.430 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.569 2.223 -3.911 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.366 0.915 -5.632 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.387 2.217 -6.826 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.610 3.896 -5.444 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.832 3.898 -6.720 1.00 0.00 H new ATOM 468 N LYS A 32 -6.560 2.590 -0.688 1.00 0.00 N ATOM 469 CA LYS A 32 -7.812 3.330 -0.727 1.00 0.00 C ATOM 470 C LYS A 32 -7.567 4.784 -0.350 1.00 0.00 C ATOM 471 O LYS A 32 -8.286 5.684 -0.781 1.00 0.00 O ATOM 472 CB LYS A 32 -8.824 2.713 0.236 1.00 0.00 C ATOM 473 CG LYS A 32 -10.039 2.124 -0.454 1.00 0.00 C ATOM 474 CD LYS A 32 -9.715 0.796 -1.111 1.00 0.00 C ATOM 475 CE LYS A 32 -10.142 0.777 -2.568 1.00 0.00 C ATOM 476 NZ LYS A 32 -9.365 -0.211 -3.359 1.00 0.00 N ATOM 0 H LYS A 32 -6.535 1.847 0.010 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.213 3.282 -1.739 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.332 1.932 0.816 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.152 3.475 0.942 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.840 1.986 0.272 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.407 2.823 -1.205 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.644 0.607 -1.042 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.216 -0.009 -0.573 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.204 0.539 -2.632 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.011 1.770 -2.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -9.357 0.074 -4.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -8.389 -0.251 -3.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.804 -1.149 -3.270 1.00 0.00 H new ATOM 490 N ARG A 33 -6.514 5.004 0.425 1.00 0.00 N ATOM 491 CA ARG A 33 -6.133 6.344 0.847 1.00 0.00 C ATOM 492 C ARG A 33 -5.356 7.057 -0.251 1.00 0.00 C ATOM 493 O ARG A 33 -5.054 8.245 -0.141 1.00 0.00 O ATOM 494 CB ARG A 33 -5.285 6.275 2.118 1.00 0.00 C ATOM 495 CG ARG A 33 -6.017 5.698 3.314 1.00 0.00 C ATOM 496 CD ARG A 33 -5.546 6.336 4.609 1.00 0.00 C ATOM 497 NE ARG A 33 -6.097 7.677 4.796 1.00 0.00 N ATOM 498 CZ ARG A 33 -6.818 8.045 5.857 1.00 0.00 C ATOM 499 NH1 ARG A 33 -7.045 7.187 6.846 1.00 0.00 N ATOM 500 NH2 ARG A 33 -7.299 9.281 5.934 1.00 0.00 N ATOM 0 H ARG A 33 -5.905 4.265 0.776 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.043 6.908 1.051 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.400 5.671 1.920 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.938 7.278 2.366 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -7.089 5.855 3.197 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.856 4.621 3.357 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.836 5.705 5.449 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -4.457 6.389 4.611 1.00 0.00 H new ATOM 0 HE ARG A 33 -5.920 8.373 4.072 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.667 6.241 6.797 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.597 7.475 7.654 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.117 9.947 5.183 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.850 9.564 6.744 1.00 0.00 H new ATOM 514 N HIS A 34 -5.018 6.321 -1.303 1.00 0.00 N ATOM 515 CA HIS A 34 -4.247 6.871 -2.410 1.00 0.00 C ATOM 516 C HIS A 34 -5.158 7.252 -3.567 1.00 0.00 C ATOM 517 O HIS A 34 -4.690 7.640 -4.639 1.00 0.00 O ATOM 518 CB HIS A 34 -3.202 5.860 -2.880 1.00 0.00 C ATOM 519 CG HIS A 34 -2.104 5.635 -1.888 1.00 0.00 C ATOM 520 ND1 HIS A 34 -1.355 6.646 -1.340 1.00 0.00 N ATOM 521 CD2 HIS A 34 -1.639 4.484 -1.338 1.00 0.00 C ATOM 522 CE1 HIS A 34 -0.476 6.094 -0.496 1.00 0.00 C ATOM 523 NE2 HIS A 34 -0.605 4.779 -0.458 1.00 0.00 N ATOM 0 H HIS A 34 -5.267 5.338 -1.412 1.00 0.00 H new ATOM 0 HA HIS A 34 -3.741 7.770 -2.059 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -3.694 4.910 -3.088 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -2.769 6.206 -3.818 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.014 3.494 -1.551 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.247 6.652 0.081 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -0.061 4.120 0.099 1.00 0.00 H new