USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=6 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 -153:sc= -1.2! USER MOD Set 1.2: A 17 CYS SG : rot 134:sc= 0.523 USER MOD Set 1.3: A 30 HIS : no HE2:sc= -0.712 K(o=-3.5,f=-5.1) USER MOD Set 1.4: A 34 HIS : no HD1:sc= -2.16 K(o=-3.5,f=-4.3) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -1.71 K(o=-1.7,f=-0.34) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0799 USER MOD Single : A 24 SER OG : rot 80:sc= 0.849 USER MOD Single : A 26 HIS : no HD1:sc= -0.824 K(o=-0.82,f=0.16) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 10 7.463 -8.693 0.959 1.00 0.00 N ATOM 118 CA LYS A 10 6.109 -9.219 0.750 1.00 0.00 C ATOM 119 C LYS A 10 5.719 -9.218 -0.733 1.00 0.00 C ATOM 120 O LYS A 10 6.210 -8.413 -1.522 1.00 0.00 O ATOM 121 CB LYS A 10 5.084 -8.440 1.578 1.00 0.00 C ATOM 122 CG LYS A 10 4.501 -9.252 2.721 1.00 0.00 C ATOM 123 CD LYS A 10 4.702 -8.563 4.054 1.00 0.00 C ATOM 124 CE LYS A 10 5.872 -9.167 4.814 1.00 0.00 C ATOM 125 NZ LYS A 10 6.007 -8.591 6.174 1.00 0.00 N ATOM 0 HA LYS A 10 6.111 -10.255 1.089 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.556 -7.544 1.981 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.276 -8.109 0.926 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.436 -9.410 2.550 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.970 -10.236 2.745 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.879 -7.500 3.894 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.794 -8.648 4.651 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.738 -10.246 4.889 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.793 -8.999 4.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.816 -9.030 6.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.161 -7.565 6.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.139 -8.774 6.716 1.00 0.00 H new ATOM 139 N PRO A 11 4.905 -10.196 -1.156 1.00 0.00 N ATOM 140 CA PRO A 11 4.508 -10.344 -2.562 1.00 0.00 C ATOM 141 C PRO A 11 3.771 -9.118 -3.101 1.00 0.00 C ATOM 142 O PRO A 11 3.760 -8.866 -4.309 1.00 0.00 O ATOM 143 CB PRO A 11 3.577 -11.562 -2.554 1.00 0.00 C ATOM 144 CG PRO A 11 3.177 -11.737 -1.129 1.00 0.00 C ATOM 145 CD PRO A 11 4.346 -11.267 -0.318 1.00 0.00 C ATOM 0 HA PRO A 11 5.377 -10.459 -3.210 1.00 0.00 H new ATOM 0 HB2 PRO A 11 2.707 -11.397 -3.190 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.085 -12.449 -2.932 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.283 -11.157 -0.899 1.00 0.00 H new ATOM 0 HG3 PRO A 11 2.945 -12.780 -0.913 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.039 -10.898 0.661 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.067 -12.066 -0.145 1.00 0.00 H new ATOM 153 N PHE A 12 3.137 -8.371 -2.209 1.00 0.00 N ATOM 154 CA PHE A 12 2.357 -7.216 -2.600 1.00 0.00 C ATOM 155 C PHE A 12 2.736 -5.995 -1.770 1.00 0.00 C ATOM 156 O PHE A 12 2.193 -5.773 -0.692 1.00 0.00 O ATOM 157 CB PHE A 12 0.870 -7.521 -2.428 1.00 0.00 C ATOM 158 CG PHE A 12 0.408 -8.722 -3.202 1.00 0.00 C ATOM 159 CD1 PHE A 12 0.419 -8.716 -4.587 1.00 0.00 C ATOM 160 CD2 PHE A 12 -0.032 -9.859 -2.544 1.00 0.00 C ATOM 161 CE1 PHE A 12 0.002 -9.821 -5.302 1.00 0.00 C ATOM 162 CE2 PHE A 12 -0.452 -10.967 -3.252 1.00 0.00 C ATOM 163 CZ PHE A 12 -0.436 -10.949 -4.633 1.00 0.00 C ATOM 0 H PHE A 12 3.151 -8.549 -1.205 1.00 0.00 H new ATOM 0 HA PHE A 12 2.567 -6.994 -3.646 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.660 -7.679 -1.370 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.291 -6.652 -2.742 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.758 -7.836 -5.114 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.047 -9.879 -1.464 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.018 -9.804 -6.382 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.793 -11.847 -2.727 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.765 -11.814 -5.189 1.00 0.00 H new ATOM 173 N GLN A 13 3.666 -5.206 -2.275 1.00 0.00 N ATOM 174 CA GLN A 13 4.080 -3.995 -1.585 1.00 0.00 C ATOM 175 C GLN A 13 3.364 -2.785 -2.192 1.00 0.00 C ATOM 176 O GLN A 13 2.956 -2.822 -3.356 1.00 0.00 O ATOM 177 CB GLN A 13 5.606 -3.819 -1.670 1.00 0.00 C ATOM 178 CG GLN A 13 6.069 -2.858 -2.753 1.00 0.00 C ATOM 179 CD GLN A 13 7.508 -2.403 -2.573 1.00 0.00 C ATOM 180 OE1 GLN A 13 8.276 -2.342 -3.533 1.00 0.00 O ATOM 181 NE2 GLN A 13 7.884 -2.063 -1.346 1.00 0.00 N ATOM 0 H GLN A 13 4.148 -5.379 -3.157 1.00 0.00 H new ATOM 0 HA GLN A 13 3.808 -4.076 -0.533 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.973 -3.465 -0.706 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.062 -4.793 -1.846 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.966 -3.339 -3.725 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.416 -1.985 -2.759 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.221 -2.126 -0.574 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.836 -1.739 -1.176 1.00 0.00 H new ATOM 190 N CYS A 14 3.272 -1.693 -1.435 1.00 0.00 N ATOM 191 CA CYS A 14 2.684 -0.465 -1.962 1.00 0.00 C ATOM 192 C CYS A 14 3.667 0.215 -2.909 1.00 0.00 C ATOM 193 O CYS A 14 4.768 0.577 -2.508 1.00 0.00 O ATOM 194 CB CYS A 14 2.286 0.529 -0.857 1.00 0.00 C ATOM 195 SG CYS A 14 1.492 2.025 -1.553 1.00 0.00 S ATOM 0 H CYS A 14 3.592 -1.634 -0.468 1.00 0.00 H new ATOM 0 HA CYS A 14 1.775 -0.754 -2.490 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.603 0.045 -0.159 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.171 0.816 -0.289 1.00 0.00 H new ATOM 0 HG CYS A 14 1.684 3.031 -0.752 1.00 0.00 H new ATOM 200 N PRO A 15 3.266 0.462 -4.160 1.00 0.00 N ATOM 201 CA PRO A 15 4.103 1.181 -5.122 1.00 0.00 C ATOM 202 C PRO A 15 4.166 2.679 -4.823 1.00 0.00 C ATOM 203 O PRO A 15 4.873 3.433 -5.498 1.00 0.00 O ATOM 204 CB PRO A 15 3.396 0.932 -6.451 1.00 0.00 C ATOM 205 CG PRO A 15 1.965 0.739 -6.089 1.00 0.00 C ATOM 206 CD PRO A 15 1.953 0.101 -4.726 1.00 0.00 C ATOM 0 HA PRO A 15 5.139 0.842 -5.103 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.522 1.775 -7.130 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.799 0.053 -6.955 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.436 1.692 -6.076 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.462 0.105 -6.819 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.135 0.480 -4.114 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.828 -0.980 -4.791 1.00 0.00 H new ATOM 214 N ASP A 16 3.418 3.103 -3.814 1.00 0.00 N ATOM 215 CA ASP A 16 3.354 4.503 -3.440 1.00 0.00 C ATOM 216 C ASP A 16 4.177 4.757 -2.183 1.00 0.00 C ATOM 217 O ASP A 16 4.690 5.857 -1.974 1.00 0.00 O ATOM 218 CB ASP A 16 1.898 4.899 -3.192 1.00 0.00 C ATOM 219 CG ASP A 16 1.237 5.553 -4.391 1.00 0.00 C ATOM 220 OD1 ASP A 16 1.521 6.738 -4.664 1.00 0.00 O ATOM 221 OD2 ASP A 16 0.417 4.885 -5.059 1.00 0.00 O ATOM 0 H ASP A 16 2.843 2.489 -3.237 1.00 0.00 H new ATOM 0 HA ASP A 16 3.764 5.104 -4.252 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.330 4.011 -2.913 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.855 5.584 -2.345 1.00 0.00 H new ATOM 226 N CYS A 17 4.213 3.763 -1.301 1.00 0.00 N ATOM 227 CA CYS A 17 4.868 3.913 -0.009 1.00 0.00 C ATOM 228 C CYS A 17 6.094 3.030 0.134 1.00 0.00 C ATOM 229 O CYS A 17 6.969 3.337 0.934 1.00 0.00 O ATOM 230 CB CYS A 17 3.893 3.579 1.113 1.00 0.00 C ATOM 231 SG CYS A 17 2.420 4.629 1.128 1.00 0.00 S ATOM 0 H CYS A 17 3.796 2.846 -1.459 1.00 0.00 H new ATOM 0 HA CYS A 17 5.192 4.952 0.056 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.586 2.538 1.018 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.407 3.674 2.070 1.00 0.00 H new ATOM 0 HG CYS A 17 1.362 3.890 1.286 1.00 0.00 H new ATOM 236 N ASP A 18 6.024 1.862 -0.496 1.00 0.00 N ATOM 237 CA ASP A 18 6.981 0.762 -0.324 1.00 0.00 C ATOM 238 C ASP A 18 6.609 -0.068 0.899 1.00 0.00 C ATOM 239 O ASP A 18 7.356 -0.953 1.316 1.00 0.00 O ATOM 240 CB ASP A 18 8.462 1.232 -0.299 1.00 0.00 C ATOM 241 CG ASP A 18 9.127 1.414 1.077 1.00 0.00 C ATOM 242 OD1 ASP A 18 8.451 1.433 2.130 1.00 0.00 O ATOM 243 OD2 ASP A 18 10.365 1.568 1.097 1.00 0.00 O ATOM 0 H ASP A 18 5.281 1.643 -1.160 1.00 0.00 H new ATOM 0 HA ASP A 18 6.909 0.125 -1.205 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.053 0.512 -0.865 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.522 2.182 -0.830 1.00 0.00 H new ATOM 248 N ARG A 19 5.350 0.081 1.321 1.00 0.00 N ATOM 249 CA ARG A 19 4.771 -0.764 2.367 1.00 0.00 C ATOM 250 C ARG A 19 4.762 -2.221 1.917 1.00 0.00 C ATOM 251 O ARG A 19 5.167 -2.517 0.806 1.00 0.00 O ATOM 252 CB ARG A 19 3.349 -0.310 2.683 1.00 0.00 C ATOM 253 CG ARG A 19 3.262 0.606 3.887 1.00 0.00 C ATOM 254 CD ARG A 19 2.150 1.622 3.731 1.00 0.00 C ATOM 255 NE ARG A 19 0.840 1.035 3.997 1.00 0.00 N ATOM 256 CZ ARG A 19 0.338 0.877 5.226 1.00 0.00 C ATOM 257 NH1 ARG A 19 0.999 1.348 6.277 1.00 0.00 N ATOM 258 NH2 ARG A 19 -0.832 0.274 5.400 1.00 0.00 N ATOM 0 H ARG A 19 4.710 0.784 0.951 1.00 0.00 H new ATOM 0 HA ARG A 19 5.379 -0.673 3.267 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.939 0.205 1.814 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.726 -1.187 2.858 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.091 0.013 4.785 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.212 1.123 4.022 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.320 2.455 4.413 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.168 2.029 2.720 1.00 0.00 H new ATOM 0 HE ARG A 19 0.278 0.729 3.203 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.889 1.830 6.146 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.617 1.228 7.215 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.353 -0.071 4.594 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.210 0.156 6.340 1.00 0.00 H new ATOM 272 N SER A 20 4.288 -3.132 2.752 1.00 0.00 N ATOM 273 CA SER A 20 4.306 -4.542 2.374 1.00 0.00 C ATOM 274 C SER A 20 3.108 -5.308 2.919 1.00 0.00 C ATOM 275 O SER A 20 2.788 -5.228 4.108 1.00 0.00 O ATOM 276 CB SER A 20 5.603 -5.191 2.852 1.00 0.00 C ATOM 277 OG SER A 20 6.308 -4.336 3.742 1.00 0.00 O ATOM 0 H SER A 20 3.896 -2.932 3.672 1.00 0.00 H new ATOM 0 HA SER A 20 4.247 -4.586 1.286 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.379 -6.134 3.351 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.233 -5.426 1.994 1.00 0.00 H new ATOM 0 HG SER A 20 7.133 -4.777 4.034 1.00 0.00 H new ATOM 283 N PHE A 21 2.451 -6.050 2.034 1.00 0.00 N ATOM 284 CA PHE A 21 1.283 -6.837 2.392 1.00 0.00 C ATOM 285 C PHE A 21 1.367 -8.213 1.752 1.00 0.00 C ATOM 286 O PHE A 21 1.889 -8.363 0.646 1.00 0.00 O ATOM 287 CB PHE A 21 0.001 -6.136 1.929 1.00 0.00 C ATOM 288 CG PHE A 21 -0.062 -4.688 2.315 1.00 0.00 C ATOM 289 CD1 PHE A 21 0.525 -3.718 1.519 1.00 0.00 C ATOM 290 CD2 PHE A 21 -0.693 -4.300 3.484 1.00 0.00 C ATOM 291 CE1 PHE A 21 0.488 -2.390 1.884 1.00 0.00 C ATOM 292 CE2 PHE A 21 -0.737 -2.972 3.852 1.00 0.00 C ATOM 293 CZ PHE A 21 -0.143 -2.017 3.050 1.00 0.00 C ATOM 0 H PHE A 21 2.715 -6.121 1.051 1.00 0.00 H new ATOM 0 HA PHE A 21 1.258 -6.942 3.477 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.078 -6.219 0.845 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.860 -6.654 2.351 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.017 -4.006 0.602 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.156 -5.045 4.114 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.953 -1.643 1.257 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.235 -2.679 4.765 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.173 -0.976 3.338 1.00 0.00 H new ATOM 303 N SER A 22 0.844 -9.213 2.436 1.00 0.00 N ATOM 304 CA SER A 22 0.831 -10.563 1.907 1.00 0.00 C ATOM 305 C SER A 22 -0.418 -10.775 1.058 1.00 0.00 C ATOM 306 O SER A 22 -0.510 -11.726 0.282 1.00 0.00 O ATOM 307 CB SER A 22 0.876 -11.573 3.053 1.00 0.00 C ATOM 308 OG SER A 22 0.856 -10.914 4.313 1.00 0.00 O ATOM 0 H SER A 22 0.422 -9.116 3.360 1.00 0.00 H new ATOM 0 HA SER A 22 1.710 -10.711 1.279 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.025 -12.251 2.979 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.776 -12.182 2.971 1.00 0.00 H new ATOM 0 HG SER A 22 0.884 -11.580 5.031 1.00 0.00 H new ATOM 314 N ARG A 23 -1.371 -9.861 1.202 1.00 0.00 N ATOM 315 CA ARG A 23 -2.614 -9.917 0.450 1.00 0.00 C ATOM 316 C ARG A 23 -2.725 -8.732 -0.495 1.00 0.00 C ATOM 317 O ARG A 23 -2.590 -7.581 -0.076 1.00 0.00 O ATOM 318 CB ARG A 23 -3.816 -9.916 1.397 1.00 0.00 C ATOM 319 CG ARG A 23 -3.762 -10.989 2.471 1.00 0.00 C ATOM 320 CD ARG A 23 -4.945 -10.881 3.424 1.00 0.00 C ATOM 321 NE ARG A 23 -6.222 -10.769 2.716 1.00 0.00 N ATOM 322 CZ ARG A 23 -6.938 -11.813 2.294 1.00 0.00 C ATOM 323 NH1 ARG A 23 -6.543 -13.051 2.560 1.00 0.00 N ATOM 324 NH2 ARG A 23 -8.070 -11.618 1.628 1.00 0.00 N ATOM 0 H ARG A 23 -1.303 -9.067 1.839 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.610 -10.840 -0.130 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.885 -8.940 1.877 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.726 -10.049 0.812 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.758 -11.974 2.004 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.832 -10.898 3.032 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.967 -11.757 4.072 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.812 -10.011 4.068 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.587 -9.834 2.534 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.687 -13.210 3.091 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.096 -13.844 2.234 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.393 -10.669 1.438 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.616 -12.417 1.306 1.00 0.00 H new ATOM 338 N SER A 24 -3.110 -9.018 -1.729 1.00 0.00 N ATOM 339 CA SER A 24 -3.402 -7.982 -2.707 1.00 0.00 C ATOM 340 C SER A 24 -4.609 -7.169 -2.242 1.00 0.00 C ATOM 341 O SER A 24 -4.724 -5.973 -2.518 1.00 0.00 O ATOM 342 CB SER A 24 -3.685 -8.620 -4.069 1.00 0.00 C ATOM 343 OG SER A 24 -2.824 -8.111 -5.073 1.00 0.00 O ATOM 0 H SER A 24 -3.228 -9.969 -2.079 1.00 0.00 H new ATOM 0 HA SER A 24 -2.542 -7.319 -2.803 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.562 -9.701 -3.998 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.722 -8.435 -4.350 1.00 0.00 H new ATOM 0 HG SER A 24 -1.950 -8.550 -5.008 1.00 0.00 H new ATOM 349 N ASP A 25 -5.471 -7.830 -1.480 1.00 0.00 N ATOM 350 CA ASP A 25 -6.642 -7.199 -0.896 1.00 0.00 C ATOM 351 C ASP A 25 -6.230 -6.152 0.130 1.00 0.00 C ATOM 352 O ASP A 25 -6.692 -5.014 0.090 1.00 0.00 O ATOM 353 CB ASP A 25 -7.521 -8.279 -0.258 1.00 0.00 C ATOM 354 CG ASP A 25 -7.993 -7.948 1.146 1.00 0.00 C ATOM 355 OD1 ASP A 25 -9.053 -7.304 1.288 1.00 0.00 O ATOM 356 OD2 ASP A 25 -7.328 -8.377 2.113 1.00 0.00 O ATOM 0 H ASP A 25 -5.376 -8.819 -1.251 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.210 -6.688 -1.674 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.392 -8.444 -0.892 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.964 -9.216 -0.231 1.00 0.00 H new ATOM 361 N HIS A 26 -5.338 -6.545 1.029 1.00 0.00 N ATOM 362 CA HIS A 26 -4.848 -5.647 2.073 1.00 0.00 C ATOM 363 C HIS A 26 -4.077 -4.486 1.463 1.00 0.00 C ATOM 364 O HIS A 26 -4.197 -3.348 1.920 1.00 0.00 O ATOM 365 CB HIS A 26 -3.974 -6.397 3.082 1.00 0.00 C ATOM 366 CG HIS A 26 -4.681 -6.680 4.374 1.00 0.00 C ATOM 367 ND1 HIS A 26 -4.104 -6.511 5.616 1.00 0.00 N ATOM 368 CD2 HIS A 26 -5.942 -7.112 4.606 1.00 0.00 C ATOM 369 CE1 HIS A 26 -4.982 -6.826 6.551 1.00 0.00 C ATOM 370 NE2 HIS A 26 -6.104 -7.192 5.963 1.00 0.00 N ATOM 0 H HIS A 26 -4.936 -7.482 1.059 1.00 0.00 H new ATOM 0 HA HIS A 26 -5.713 -5.250 2.604 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.645 -7.338 2.641 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -3.078 -5.810 3.285 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.684 -7.350 3.858 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -4.810 -6.790 7.617 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.955 -7.487 6.442 1.00 0.00 H new ATOM 379 N LEU A 27 -3.386 -4.761 0.358 1.00 0.00 N ATOM 380 CA LEU A 27 -2.727 -3.715 -0.412 1.00 0.00 C ATOM 381 C LEU A 27 -3.745 -2.655 -0.810 1.00 0.00 C ATOM 382 O LEU A 27 -3.626 -1.486 -0.438 1.00 0.00 O ATOM 383 CB LEU A 27 -2.093 -4.295 -1.682 1.00 0.00 C ATOM 384 CG LEU A 27 -1.116 -3.373 -2.434 1.00 0.00 C ATOM 385 CD1 LEU A 27 -0.615 -2.240 -1.550 1.00 0.00 C ATOM 386 CD2 LEU A 27 0.048 -4.165 -2.991 1.00 0.00 C ATOM 0 H LEU A 27 -3.270 -5.700 -0.022 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.946 -3.273 0.207 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.564 -5.210 -1.414 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.893 -4.578 -2.366 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.664 -2.926 -3.264 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.072 -1.612 -2.118 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.461 -1.640 -1.213 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.097 -2.655 -0.685 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.726 -3.494 -3.518 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.581 -4.651 -2.174 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.324 -4.921 -3.682 1.00 0.00 H new ATOM 398 N ALA A 28 -4.743 -3.084 -1.578 1.00 0.00 N ATOM 399 CA ALA A 28 -5.788 -2.193 -2.059 1.00 0.00 C ATOM 400 C ALA A 28 -6.479 -1.478 -0.904 1.00 0.00 C ATOM 401 O ALA A 28 -6.737 -0.282 -0.989 1.00 0.00 O ATOM 402 CB ALA A 28 -6.799 -2.965 -2.890 1.00 0.00 C ATOM 0 H ALA A 28 -4.848 -4.052 -1.881 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.322 -1.435 -2.689 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.575 -2.285 -3.243 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.297 -3.418 -3.745 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.252 -3.746 -2.279 1.00 0.00 H new ATOM 408 N LEU A 29 -6.754 -2.207 0.176 1.00 0.00 N ATOM 409 CA LEU A 29 -7.406 -1.631 1.354 1.00 0.00 C ATOM 410 C LEU A 29 -6.645 -0.411 1.861 1.00 0.00 C ATOM 411 O LEU A 29 -7.241 0.628 2.152 1.00 0.00 O ATOM 412 CB LEU A 29 -7.519 -2.665 2.469 1.00 0.00 C ATOM 413 CG LEU A 29 -8.555 -3.768 2.235 1.00 0.00 C ATOM 414 CD1 LEU A 29 -8.555 -4.744 3.400 1.00 0.00 C ATOM 415 CD2 LEU A 29 -9.943 -3.168 2.038 1.00 0.00 C ATOM 0 H LEU A 29 -6.536 -3.200 0.261 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.407 -1.319 1.056 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.543 -3.130 2.611 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.765 -2.149 3.397 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.287 -4.309 1.328 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.296 -5.523 3.222 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.568 -5.196 3.496 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.801 -4.213 4.320 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.665 -3.968 1.873 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -10.224 -2.602 2.926 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.933 -2.504 1.173 1.00 0.00 H new ATOM 427 N HIS A 30 -5.325 -0.511 1.884 1.00 0.00 N ATOM 428 CA HIS A 30 -4.488 0.616 2.265 1.00 0.00 C ATOM 429 C HIS A 30 -4.486 1.663 1.153 1.00 0.00 C ATOM 430 O HIS A 30 -4.489 2.869 1.410 1.00 0.00 O ATOM 431 CB HIS A 30 -3.048 0.155 2.562 1.00 0.00 C ATOM 432 CG HIS A 30 -2.009 1.208 2.303 1.00 0.00 C ATOM 433 ND1 HIS A 30 -1.855 2.331 3.076 1.00 0.00 N ATOM 434 CD2 HIS A 30 -1.101 1.318 1.299 1.00 0.00 C ATOM 435 CE1 HIS A 30 -0.891 3.078 2.531 1.00 0.00 C ATOM 436 NE2 HIS A 30 -0.395 2.510 1.450 1.00 0.00 N ATOM 0 H HIS A 30 -4.811 -1.359 1.644 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.898 1.058 3.173 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.984 -0.157 3.605 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.824 -0.721 1.953 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.384 2.556 3.919 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.950 0.597 0.509 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.560 4.027 2.926 1.00 0.00 H new ATOM 444 N ARG A 31 -4.424 1.192 -0.084 1.00 0.00 N ATOM 445 CA ARG A 31 -4.308 2.078 -1.230 1.00 0.00 C ATOM 446 C ARG A 31 -5.628 2.776 -1.536 1.00 0.00 C ATOM 447 O ARG A 31 -5.695 3.636 -2.414 1.00 0.00 O ATOM 448 CB ARG A 31 -3.810 1.313 -2.452 1.00 0.00 C ATOM 449 CG ARG A 31 -2.381 0.819 -2.298 1.00 0.00 C ATOM 450 CD ARG A 31 -1.768 0.416 -3.626 1.00 0.00 C ATOM 451 NE ARG A 31 -1.208 1.554 -4.351 1.00 0.00 N ATOM 452 CZ ARG A 31 -1.331 1.726 -5.666 1.00 0.00 C ATOM 453 NH1 ARG A 31 -1.942 0.806 -6.404 1.00 0.00 N ATOM 454 NH2 ARG A 31 -0.808 2.797 -6.247 1.00 0.00 N ATOM 0 H ARG A 31 -4.452 0.200 -0.319 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.578 2.848 -0.979 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.466 0.462 -2.634 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.874 1.957 -3.329 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.775 1.602 -1.843 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.364 -0.033 -1.618 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -0.984 -0.321 -3.452 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.527 -0.065 -4.242 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.694 2.257 -3.820 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.318 -0.034 -5.964 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.035 0.939 -7.411 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.311 3.490 -5.687 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.902 2.928 -7.254 1.00 0.00 H new ATOM 468 N LYS A 32 -6.639 2.505 -0.717 1.00 0.00 N ATOM 469 CA LYS A 32 -7.902 3.218 -0.806 1.00 0.00 C ATOM 470 C LYS A 32 -7.694 4.657 -0.364 1.00 0.00 C ATOM 471 O LYS A 32 -8.372 5.575 -0.830 1.00 0.00 O ATOM 472 CB LYS A 32 -8.964 2.545 0.063 1.00 0.00 C ATOM 473 CG LYS A 32 -10.058 1.862 -0.738 1.00 0.00 C ATOM 474 CD LYS A 32 -9.500 0.768 -1.633 1.00 0.00 C ATOM 475 CE LYS A 32 -10.017 -0.601 -1.227 1.00 0.00 C ATOM 476 NZ LYS A 32 -10.904 -1.190 -2.264 1.00 0.00 N ATOM 0 H LYS A 32 -6.605 1.796 0.015 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.251 3.200 -1.838 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.482 1.809 0.707 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.415 3.292 0.716 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.795 1.435 -0.057 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.578 2.601 -1.348 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.774 0.969 -2.669 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.411 0.776 -1.584 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.174 -1.269 -1.049 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.563 -0.519 -0.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.235 -2.124 -1.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.722 -0.566 -2.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.376 -1.293 -3.154 1.00 0.00 H new ATOM 490 N ARG A 33 -6.678 4.854 0.469 1.00 0.00 N ATOM 491 CA ARG A 33 -6.300 6.176 0.932 1.00 0.00 C ATOM 492 C ARG A 33 -5.560 6.933 -0.163 1.00 0.00 C ATOM 493 O ARG A 33 -5.457 8.158 -0.129 1.00 0.00 O ATOM 494 CB ARG A 33 -5.414 6.061 2.171 1.00 0.00 C ATOM 495 CG ARG A 33 -6.160 5.617 3.420 1.00 0.00 C ATOM 496 CD ARG A 33 -6.648 6.804 4.238 1.00 0.00 C ATOM 497 NE ARG A 33 -5.801 7.984 4.064 1.00 0.00 N ATOM 498 CZ ARG A 33 -6.266 9.230 3.976 1.00 0.00 C ATOM 499 NH1 ARG A 33 -7.568 9.465 4.072 1.00 0.00 N ATOM 500 NH2 ARG A 33 -5.425 10.237 3.788 1.00 0.00 N ATOM 0 H ARG A 33 -6.097 4.101 0.839 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.206 6.726 1.187 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.611 5.352 1.968 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.946 7.027 2.363 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -7.010 4.998 3.135 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.506 4.997 4.033 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.670 7.047 3.947 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.673 6.530 5.293 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.792 7.845 4.006 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.217 8.691 4.214 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.920 10.420 4.004 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.424 10.058 3.711 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.779 11.191 3.720 1.00 0.00 H new ATOM 514 N HIS A 34 -5.093 6.200 -1.160 1.00 0.00 N ATOM 515 CA HIS A 34 -4.385 6.799 -2.282 1.00 0.00 C ATOM 516 C HIS A 34 -5.368 7.257 -3.349 1.00 0.00 C ATOM 517 O HIS A 34 -4.994 7.940 -4.301 1.00 0.00 O ATOM 518 CB HIS A 34 -3.377 5.808 -2.873 1.00 0.00 C ATOM 519 CG HIS A 34 -2.191 5.574 -1.991 1.00 0.00 C ATOM 520 ND1 HIS A 34 -1.397 6.584 -1.498 1.00 0.00 N ATOM 521 CD2 HIS A 34 -1.683 4.417 -1.480 1.00 0.00 C ATOM 522 CE1 HIS A 34 -0.459 6.026 -0.722 1.00 0.00 C ATOM 523 NE2 HIS A 34 -0.592 4.714 -0.677 1.00 0.00 N ATOM 0 H HIS A 34 -5.191 5.186 -1.216 1.00 0.00 H new ATOM 0 HA HIS A 34 -3.839 7.670 -1.918 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -3.878 4.857 -3.057 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -3.035 6.180 -3.839 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.069 3.426 -1.670 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.308 6.579 -0.200 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -0.012 4.054 -0.159 1.00 0.00 H new