USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 196 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 13 GLN : amide:sc= 0.887 K(o=2.2,f=-8.9!) USER MOD Set 1.2: A 16 LYS NZ :NH3+ 165:sc= 1.29 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ -161:sc= -0.0966 (180deg=-0.409) USER MOD Single : A 30 SER OG : rot -78:sc= 0.518 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 1.703 -9.696 7.886 1.00 0.00 N ATOM 108 CA ALA A 8 2.858 -9.709 8.785 1.00 0.00 C ATOM 109 C ALA A 8 4.082 -9.170 8.068 1.00 0.00 C ATOM 110 O ALA A 8 5.041 -8.727 8.691 1.00 0.00 O ATOM 111 CB ALA A 8 3.123 -11.113 9.325 1.00 0.00 C ATOM 0 HA ALA A 8 2.636 -9.065 9.636 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.987 -11.090 9.990 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.250 -11.461 9.877 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.322 -11.791 8.495 1.00 0.00 H new ATOM 117 N ASP A 9 4.014 -9.186 6.742 1.00 0.00 N ATOM 118 CA ASP A 9 5.095 -8.660 5.896 1.00 0.00 C ATOM 119 C ASP A 9 5.295 -7.188 6.204 1.00 0.00 C ATOM 120 O ASP A 9 6.414 -6.676 6.185 1.00 0.00 O ATOM 121 CB ASP A 9 4.775 -8.845 4.401 1.00 0.00 C ATOM 122 CG ASP A 9 5.815 -8.208 3.489 1.00 0.00 C ATOM 123 OD1 ASP A 9 6.853 -8.851 3.219 1.00 0.00 O ATOM 124 OD2 ASP A 9 5.585 -7.076 3.022 1.00 0.00 O ATOM 0 H ASP A 9 3.220 -9.558 6.221 1.00 0.00 H new ATOM 0 HA ASP A 9 6.008 -9.214 6.112 1.00 0.00 H new ATOM 0 HB2 ASP A 9 4.707 -9.910 4.178 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.798 -8.412 4.187 1.00 0.00 H new ATOM 129 N ALA A 10 4.191 -6.518 6.504 1.00 0.00 N ATOM 130 CA ALA A 10 4.212 -5.097 6.871 1.00 0.00 C ATOM 131 C ALA A 10 5.066 -4.857 8.118 1.00 0.00 C ATOM 132 O ALA A 10 5.744 -3.831 8.229 1.00 0.00 O ATOM 133 CB ALA A 10 2.797 -4.569 7.089 1.00 0.00 C ATOM 0 H ALA A 10 3.260 -6.934 6.502 1.00 0.00 H new ATOM 0 HA ALA A 10 4.662 -4.552 6.041 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.840 -3.514 7.360 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.220 -4.685 6.171 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.319 -5.130 7.892 1.00 0.00 H new ATOM 139 N GLU A 11 5.047 -5.812 9.044 1.00 0.00 N ATOM 140 CA GLU A 11 5.837 -5.702 10.268 1.00 0.00 C ATOM 141 C GLU A 11 7.309 -5.875 9.935 1.00 0.00 C ATOM 142 O GLU A 11 8.174 -5.196 10.496 1.00 0.00 O ATOM 143 CB GLU A 11 5.401 -6.746 11.307 1.00 0.00 C ATOM 144 CG GLU A 11 3.983 -6.554 11.828 1.00 0.00 C ATOM 145 CD GLU A 11 3.799 -5.229 12.536 1.00 0.00 C ATOM 146 OE1 GLU A 11 4.234 -5.110 13.702 1.00 0.00 O ATOM 147 OE2 GLU A 11 3.211 -4.305 11.939 1.00 0.00 O ATOM 0 H GLU A 11 4.496 -6.667 8.971 1.00 0.00 H new ATOM 0 HA GLU A 11 5.673 -4.715 10.700 1.00 0.00 H new ATOM 0 HB2 GLU A 11 5.482 -7.739 10.864 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.093 -6.715 12.149 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.282 -6.618 10.996 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.738 -7.365 12.514 1.00 0.00 H new ATOM 154 N LEU A 12 7.578 -6.787 9.007 1.00 0.00 N ATOM 155 CA LEU A 12 8.937 -7.019 8.517 1.00 0.00 C ATOM 156 C LEU A 12 9.493 -5.734 7.931 1.00 0.00 C ATOM 157 O LEU A 12 10.627 -5.357 8.202 1.00 0.00 O ATOM 158 CB LEU A 12 8.966 -8.129 7.441 1.00 0.00 C ATOM 159 CG LEU A 12 8.927 -9.593 7.930 1.00 0.00 C ATOM 160 CD1 LEU A 12 7.853 -9.810 8.977 1.00 0.00 C ATOM 161 CD2 LEU A 12 8.690 -10.518 6.752 1.00 0.00 C ATOM 0 H LEU A 12 6.871 -7.382 8.576 1.00 0.00 H new ATOM 0 HA LEU A 12 9.550 -7.343 9.359 1.00 0.00 H new ATOM 0 HB2 LEU A 12 8.118 -7.974 6.774 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.869 -7.997 6.845 1.00 0.00 H new ATOM 0 HG LEU A 12 9.889 -9.816 8.391 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.859 -10.853 9.294 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.048 -9.168 9.836 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.878 -9.565 8.555 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.663 -11.551 7.100 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.740 -10.269 6.279 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.497 -10.400 6.029 1.00 0.00 H new ATOM 173 N GLN A 13 8.666 -5.055 7.135 1.00 0.00 N ATOM 174 CA GLN A 13 9.049 -3.788 6.516 1.00 0.00 C ATOM 175 C GLN A 13 9.448 -2.769 7.566 1.00 0.00 C ATOM 176 O GLN A 13 10.438 -2.061 7.404 1.00 0.00 O ATOM 177 CB GLN A 13 7.910 -3.236 5.658 1.00 0.00 C ATOM 178 CG GLN A 13 7.576 -4.099 4.457 1.00 0.00 C ATOM 179 CD GLN A 13 8.750 -4.245 3.509 1.00 0.00 C ATOM 180 OE1 GLN A 13 9.557 -5.168 3.634 1.00 0.00 O ATOM 181 NE2 GLN A 13 8.861 -3.333 2.568 1.00 0.00 N ATOM 0 H GLN A 13 7.722 -5.364 6.904 1.00 0.00 H new ATOM 0 HA GLN A 13 9.909 -3.980 5.874 1.00 0.00 H new ATOM 0 HB2 GLN A 13 7.019 -3.131 6.277 1.00 0.00 H new ATOM 0 HB3 GLN A 13 8.178 -2.237 5.313 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.262 -5.086 4.797 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.732 -3.663 3.922 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.171 -2.585 2.499 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.637 -3.374 1.907 1.00 0.00 H new ATOM 190 N ARG A 14 8.679 -2.708 8.650 1.00 0.00 N ATOM 191 CA ARG A 14 8.979 -1.791 9.744 1.00 0.00 C ATOM 192 C ARG A 14 10.356 -2.080 10.324 1.00 0.00 C ATOM 193 O ARG A 14 11.139 -1.169 10.578 1.00 0.00 O ATOM 194 CB ARG A 14 7.924 -1.886 10.850 1.00 0.00 C ATOM 195 CG ARG A 14 6.537 -1.437 10.435 1.00 0.00 C ATOM 196 CD ARG A 14 5.591 -1.430 11.622 1.00 0.00 C ATOM 197 NE ARG A 14 4.313 -0.808 11.294 1.00 0.00 N ATOM 198 CZ ARG A 14 3.842 0.301 11.872 1.00 0.00 C ATOM 199 NH1 ARG A 14 4.521 0.887 12.857 1.00 0.00 N ATOM 200 NH2 ARG A 14 2.685 0.818 11.477 1.00 0.00 N ATOM 0 H ARG A 14 7.847 -3.280 8.793 1.00 0.00 H new ATOM 0 HA ARG A 14 8.967 -0.779 9.338 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.870 -2.918 11.195 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.249 -1.283 11.698 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.589 -0.439 10.000 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.152 -2.102 9.662 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.422 -2.453 11.957 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.053 -0.895 12.452 1.00 0.00 H new ATOM 0 HE ARG A 14 3.740 -1.249 10.575 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.405 0.489 13.174 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.157 1.733 13.294 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.154 0.369 10.731 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.327 1.665 11.919 1.00 0.00 H new ATOM 214 N LEU A 15 10.642 -3.353 10.526 1.00 0.00 N ATOM 215 CA LEU A 15 11.927 -3.776 11.068 1.00 0.00 C ATOM 216 C LEU A 15 13.058 -3.485 10.080 1.00 0.00 C ATOM 217 O LEU A 15 14.067 -2.873 10.440 1.00 0.00 O ATOM 218 CB LEU A 15 11.898 -5.268 11.420 1.00 0.00 C ATOM 219 CG LEU A 15 13.206 -5.850 11.959 1.00 0.00 C ATOM 220 CD1 LEU A 15 13.571 -5.220 13.295 1.00 0.00 C ATOM 221 CD2 LEU A 15 13.100 -7.359 12.090 1.00 0.00 C ATOM 0 H LEU A 15 10.000 -4.119 10.322 1.00 0.00 H new ATOM 0 HA LEU A 15 12.113 -3.207 11.979 1.00 0.00 H new ATOM 0 HB2 LEU A 15 11.116 -5.432 12.162 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.614 -5.827 10.528 1.00 0.00 H new ATOM 0 HG LEU A 15 14.000 -5.619 11.249 1.00 0.00 H new ATOM 0 HD11 LEU A 15 14.505 -5.650 13.657 1.00 0.00 H new ATOM 0 HD12 LEU A 15 13.692 -4.144 13.169 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.778 -5.413 14.017 1.00 0.00 H new ATOM 0 HD21 LEU A 15 14.039 -7.758 12.475 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.291 -7.609 12.777 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.894 -7.795 11.113 1.00 0.00 H new ATOM 233 N LYS A 16 12.871 -3.917 8.834 1.00 0.00 N ATOM 234 CA LYS A 16 13.865 -3.726 7.771 1.00 0.00 C ATOM 235 C LYS A 16 14.211 -2.252 7.585 1.00 0.00 C ATOM 236 O LYS A 16 15.381 -1.887 7.503 1.00 0.00 O ATOM 237 CB LYS A 16 13.338 -4.302 6.443 1.00 0.00 C ATOM 238 CG LYS A 16 13.146 -5.816 6.448 1.00 0.00 C ATOM 239 CD LYS A 16 12.268 -6.277 5.283 1.00 0.00 C ATOM 240 CE LYS A 16 12.848 -5.874 3.935 1.00 0.00 C ATOM 241 NZ LYS A 16 11.956 -6.253 2.805 1.00 0.00 N ATOM 0 H LYS A 16 12.030 -4.408 8.530 1.00 0.00 H new ATOM 0 HA LYS A 16 14.771 -4.254 8.068 1.00 0.00 H new ATOM 0 HB2 LYS A 16 12.386 -3.827 6.207 1.00 0.00 H new ATOM 0 HB3 LYS A 16 14.032 -4.038 5.645 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.118 -6.307 6.388 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.692 -6.122 7.390 1.00 0.00 H new ATOM 0 HD2 LYS A 16 12.157 -7.361 5.320 1.00 0.00 H new ATOM 0 HD3 LYS A 16 11.271 -5.850 5.390 1.00 0.00 H new ATOM 0 HE2 LYS A 16 13.014 -4.797 3.920 1.00 0.00 H new ATOM 0 HE3 LYS A 16 13.821 -6.348 3.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 12.251 -5.748 1.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 12.018 -7.278 2.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.975 -5.998 3.037 1.00 0.00 H new ATOM 255 N ASN A 17 13.190 -1.412 7.543 1.00 0.00 N ATOM 256 CA ASN A 17 13.389 0.018 7.304 1.00 0.00 C ATOM 257 C ASN A 17 14.017 0.704 8.510 1.00 0.00 C ATOM 258 O ASN A 17 14.979 1.460 8.374 1.00 0.00 O ATOM 259 CB ASN A 17 12.067 0.711 6.937 1.00 0.00 C ATOM 260 CG ASN A 17 12.263 2.163 6.542 1.00 0.00 C ATOM 261 OD1 ASN A 17 12.238 3.061 7.383 1.00 0.00 O ATOM 262 ND2 ASN A 17 12.458 2.400 5.261 1.00 0.00 N ATOM 0 H ASN A 17 12.217 -1.689 7.670 1.00 0.00 H new ATOM 0 HA ASN A 17 14.075 0.107 6.462 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.595 0.174 6.114 1.00 0.00 H new ATOM 0 HB3 ASN A 17 11.385 0.657 7.785 1.00 0.00 H new ATOM 0 HD21 ASN A 17 12.595 3.357 4.934 1.00 0.00 H new ATOM 0 HD22 ASN A 17 12.472 1.627 4.596 1.00 0.00 H new ATOM 269 N GLU A 18 13.483 0.422 9.694 1.00 0.00 N ATOM 270 CA GLU A 18 13.962 1.052 10.916 1.00 0.00 C ATOM 271 C GLU A 18 15.424 0.716 11.194 1.00 0.00 C ATOM 272 O GLU A 18 16.231 1.614 11.435 1.00 0.00 O ATOM 273 CB GLU A 18 13.096 0.658 12.107 1.00 0.00 C ATOM 274 CG GLU A 18 13.486 1.346 13.403 1.00 0.00 C ATOM 275 CD GLU A 18 12.547 1.021 14.532 1.00 0.00 C ATOM 276 OE1 GLU A 18 11.490 1.678 14.633 1.00 0.00 O ATOM 277 OE2 GLU A 18 12.857 0.112 15.324 1.00 0.00 O ATOM 0 H GLU A 18 12.718 -0.239 9.832 1.00 0.00 H new ATOM 0 HA GLU A 18 13.890 2.130 10.769 1.00 0.00 H new ATOM 0 HB2 GLU A 18 12.056 0.892 11.881 1.00 0.00 H new ATOM 0 HB3 GLU A 18 13.157 -0.421 12.247 1.00 0.00 H new ATOM 0 HG2 GLU A 18 14.498 1.048 13.679 1.00 0.00 H new ATOM 0 HG3 GLU A 18 13.503 2.425 13.247 1.00 0.00 H new ATOM 284 N ARG A 19 15.772 -0.569 11.141 1.00 0.00 N ATOM 285 CA ARG A 19 17.142 -0.975 11.427 1.00 0.00 C ATOM 286 C ARG A 19 18.101 -0.393 10.389 1.00 0.00 C ATOM 287 O ARG A 19 19.205 0.030 10.723 1.00 0.00 O ATOM 288 CB ARG A 19 17.280 -2.509 11.522 1.00 0.00 C ATOM 289 CG ARG A 19 17.177 -3.253 10.199 1.00 0.00 C ATOM 290 CD ARG A 19 17.278 -4.753 10.412 1.00 0.00 C ATOM 291 NE ARG A 19 17.485 -5.481 9.159 1.00 0.00 N ATOM 292 CZ ARG A 19 17.784 -6.783 9.094 1.00 0.00 C ATOM 293 NH1 ARG A 19 17.834 -7.514 10.205 1.00 0.00 N ATOM 294 NH2 ARG A 19 18.023 -7.357 7.920 1.00 0.00 N ATOM 0 H ARG A 19 15.136 -1.332 10.907 1.00 0.00 H new ATOM 0 HA ARG A 19 17.410 -0.573 12.404 1.00 0.00 H new ATOM 0 HB2 ARG A 19 18.242 -2.743 11.978 1.00 0.00 H new ATOM 0 HB3 ARG A 19 16.508 -2.886 12.193 1.00 0.00 H new ATOM 0 HG2 ARG A 19 16.230 -3.013 9.715 1.00 0.00 H new ATOM 0 HG3 ARG A 19 17.970 -2.923 9.529 1.00 0.00 H new ATOM 0 HD2 ARG A 19 18.102 -4.966 11.093 1.00 0.00 H new ATOM 0 HD3 ARG A 19 16.367 -5.112 10.891 1.00 0.00 H new ATOM 0 HE ARG A 19 17.396 -4.965 8.284 1.00 0.00 H new ATOM 0 HH11 ARG A 19 17.644 -7.082 11.109 1.00 0.00 H new ATOM 0 HH12 ARG A 19 18.062 -8.507 10.152 1.00 0.00 H new ATOM 0 HH21 ARG A 19 17.979 -6.804 7.064 1.00 0.00 H new ATOM 0 HH22 ARG A 19 18.251 -8.350 7.875 1.00 0.00 H new ATOM 308 N HIS A 20 17.668 -0.374 9.128 1.00 0.00 N ATOM 309 CA HIS A 20 18.466 0.227 8.055 1.00 0.00 C ATOM 310 C HIS A 20 18.685 1.717 8.329 1.00 0.00 C ATOM 311 O HIS A 20 19.774 2.244 8.106 1.00 0.00 O ATOM 312 CB HIS A 20 17.799 0.031 6.679 1.00 0.00 C ATOM 313 CG HIS A 20 18.649 0.476 5.527 1.00 0.00 C ATOM 314 ND1 HIS A 20 18.475 1.681 4.881 1.00 0.00 N ATOM 315 CD2 HIS A 20 19.686 -0.132 4.904 1.00 0.00 C ATOM 316 CE1 HIS A 20 19.360 1.796 3.915 1.00 0.00 C ATOM 317 NE2 HIS A 20 20.110 0.708 3.906 1.00 0.00 N ATOM 0 H HIS A 20 16.776 -0.764 8.824 1.00 0.00 H new ATOM 0 HA HIS A 20 19.432 -0.278 8.034 1.00 0.00 H new ATOM 0 HB2 HIS A 20 17.553 -1.023 6.551 1.00 0.00 H new ATOM 0 HB3 HIS A 20 16.859 0.582 6.659 1.00 0.00 H new ATOM 0 HD2 HIS A 20 20.102 -1.098 5.148 1.00 0.00 H new ATOM 0 HE1 HIS A 20 19.457 2.636 3.244 1.00 0.00 H new ATOM 0 HE2 HIS A 20 20.879 0.523 3.262 1.00 0.00 H new ATOM 325 N GLU A 21 17.642 2.382 8.822 1.00 0.00 N ATOM 326 CA GLU A 21 17.729 3.804 9.167 1.00 0.00 C ATOM 327 C GLU A 21 18.701 4.003 10.326 1.00 0.00 C ATOM 328 O GLU A 21 19.496 4.950 10.335 1.00 0.00 O ATOM 329 CB GLU A 21 16.345 4.377 9.534 1.00 0.00 C ATOM 330 CG GLU A 21 16.360 5.867 9.832 1.00 0.00 C ATOM 331 CD GLU A 21 15.007 6.392 10.246 1.00 0.00 C ATOM 332 OE1 GLU A 21 14.769 6.545 11.461 1.00 0.00 O ATOM 333 OE2 GLU A 21 14.171 6.660 9.361 1.00 0.00 O ATOM 0 H GLU A 21 16.728 1.962 8.992 1.00 0.00 H new ATOM 0 HA GLU A 21 18.096 4.341 8.292 1.00 0.00 H new ATOM 0 HB2 GLU A 21 15.654 4.187 8.713 1.00 0.00 H new ATOM 0 HB3 GLU A 21 15.961 3.845 10.404 1.00 0.00 H new ATOM 0 HG2 GLU A 21 17.081 6.068 10.625 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.700 6.407 8.948 1.00 0.00 H new ATOM 340 N GLU A 22 18.644 3.098 11.294 1.00 0.00 N ATOM 341 CA GLU A 22 19.548 3.153 12.432 1.00 0.00 C ATOM 342 C GLU A 22 20.983 2.954 11.961 1.00 0.00 C ATOM 343 O GLU A 22 21.870 3.726 12.321 1.00 0.00 O ATOM 344 CB GLU A 22 19.177 2.114 13.502 1.00 0.00 C ATOM 345 CG GLU A 22 17.849 2.381 14.198 1.00 0.00 C ATOM 346 CD GLU A 22 17.521 1.325 15.224 1.00 0.00 C ATOM 347 OE1 GLU A 22 17.099 0.223 14.832 1.00 0.00 O ATOM 348 OE2 GLU A 22 17.691 1.588 16.431 1.00 0.00 O ATOM 0 H GLU A 22 17.984 2.321 11.313 1.00 0.00 H new ATOM 0 HA GLU A 22 19.456 4.137 12.893 1.00 0.00 H new ATOM 0 HB2 GLU A 22 19.139 1.129 13.038 1.00 0.00 H new ATOM 0 HB3 GLU A 22 19.968 2.083 14.252 1.00 0.00 H new ATOM 0 HG2 GLU A 22 17.884 3.357 14.682 1.00 0.00 H new ATOM 0 HG3 GLU A 22 17.053 2.423 13.455 1.00 0.00 H new ATOM 355 N ALA A 23 21.205 1.908 11.153 1.00 0.00 N ATOM 356 CA ALA A 23 22.524 1.646 10.547 1.00 0.00 C ATOM 357 C ALA A 23 23.026 2.844 9.729 1.00 0.00 C ATOM 358 O ALA A 23 24.222 2.957 9.445 1.00 0.00 O ATOM 359 CB ALA A 23 22.488 0.390 9.671 1.00 0.00 C ATOM 0 H ALA A 23 20.489 1.227 10.902 1.00 0.00 H new ATOM 0 HA ALA A 23 23.223 1.483 11.368 1.00 0.00 H new ATOM 0 HB1 ALA A 23 23.473 0.221 9.237 1.00 0.00 H new ATOM 0 HB2 ALA A 23 22.207 -0.470 10.279 1.00 0.00 H new ATOM 0 HB3 ALA A 23 21.758 0.524 8.873 1.00 0.00 H new ATOM 365 N GLU A 24 22.115 3.729 9.352 1.00 0.00 N ATOM 366 CA GLU A 24 22.494 4.933 8.629 1.00 0.00 C ATOM 367 C GLU A 24 23.025 5.965 9.612 1.00 0.00 C ATOM 368 O GLU A 24 24.073 6.560 9.387 1.00 0.00 O ATOM 369 CB GLU A 24 21.325 5.509 7.820 1.00 0.00 C ATOM 370 CG GLU A 24 21.677 6.792 7.094 1.00 0.00 C ATOM 371 CD GLU A 24 20.559 7.295 6.223 1.00 0.00 C ATOM 372 OE1 GLU A 24 20.597 7.041 4.999 1.00 0.00 O ATOM 373 OE2 GLU A 24 19.632 7.948 6.751 1.00 0.00 O ATOM 0 H GLU A 24 21.115 3.637 9.533 1.00 0.00 H new ATOM 0 HA GLU A 24 23.275 4.671 7.915 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.994 4.767 7.093 1.00 0.00 H new ATOM 0 HB3 GLU A 24 20.486 5.696 8.490 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.935 7.558 7.825 1.00 0.00 H new ATOM 0 HG3 GLU A 24 22.563 6.626 6.481 1.00 0.00 H new ATOM 380 N LEU A 25 22.296 6.160 10.710 1.00 0.00 N ATOM 381 CA LEU A 25 22.730 7.066 11.776 1.00 0.00 C ATOM 382 C LEU A 25 24.072 6.594 12.337 1.00 0.00 C ATOM 383 O LEU A 25 24.945 7.398 12.664 1.00 0.00 O ATOM 384 CB LEU A 25 21.675 7.115 12.889 1.00 0.00 C ATOM 385 CG LEU A 25 21.992 8.035 14.073 1.00 0.00 C ATOM 386 CD1 LEU A 25 22.089 9.483 13.620 1.00 0.00 C ATOM 387 CD2 LEU A 25 20.938 7.886 15.161 1.00 0.00 C ATOM 0 H LEU A 25 21.401 5.703 10.886 1.00 0.00 H new ATOM 0 HA LEU A 25 22.849 8.069 11.367 1.00 0.00 H new ATOM 0 HB2 LEU A 25 20.728 7.431 12.452 1.00 0.00 H new ATOM 0 HB3 LEU A 25 21.529 6.104 13.269 1.00 0.00 H new ATOM 0 HG LEU A 25 22.958 7.741 14.484 1.00 0.00 H new ATOM 0 HD11 LEU A 25 22.315 10.118 14.477 1.00 0.00 H new ATOM 0 HD12 LEU A 25 22.881 9.580 12.878 1.00 0.00 H new ATOM 0 HD13 LEU A 25 21.140 9.791 13.180 1.00 0.00 H new ATOM 0 HD21 LEU A 25 21.179 8.546 15.994 1.00 0.00 H new ATOM 0 HD22 LEU A 25 19.960 8.151 14.759 1.00 0.00 H new ATOM 0 HD23 LEU A 25 20.919 6.854 15.510 1.00 0.00 H new ATOM 399 N GLU A 26 24.212 5.277 12.430 1.00 0.00 N ATOM 400 CA GLU A 26 25.457 4.651 12.877 1.00 0.00 C ATOM 401 C GLU A 26 26.613 5.080 11.972 1.00 0.00 C ATOM 402 O GLU A 26 27.727 5.331 12.435 1.00 0.00 O ATOM 403 CB GLU A 26 25.321 3.123 12.865 1.00 0.00 C ATOM 404 CG GLU A 26 24.415 2.564 13.958 1.00 0.00 C ATOM 405 CD GLU A 26 25.085 2.527 15.315 1.00 0.00 C ATOM 406 OE1 GLU A 26 25.318 1.413 15.833 1.00 0.00 O ATOM 407 OE2 GLU A 26 25.388 3.599 15.872 1.00 0.00 O ATOM 0 H GLU A 26 23.472 4.614 12.200 1.00 0.00 H new ATOM 0 HA GLU A 26 25.664 4.975 13.897 1.00 0.00 H new ATOM 0 HB2 GLU A 26 24.934 2.812 11.895 1.00 0.00 H new ATOM 0 HB3 GLU A 26 26.312 2.681 12.970 1.00 0.00 H new ATOM 0 HG2 GLU A 26 23.512 3.171 14.020 1.00 0.00 H new ATOM 0 HG3 GLU A 26 24.103 1.556 13.684 1.00 0.00 H new ATOM 414 N ARG A 27 26.326 5.177 10.680 1.00 0.00 N ATOM 415 CA ARG A 27 27.316 5.604 9.693 1.00 0.00 C ATOM 416 C ARG A 27 27.501 7.109 9.717 1.00 0.00 C ATOM 417 O ARG A 27 28.597 7.602 9.511 1.00 0.00 O ATOM 418 CB ARG A 27 26.919 5.162 8.286 1.00 0.00 C ATOM 419 CG ARG A 27 27.055 3.679 8.053 1.00 0.00 C ATOM 420 CD ARG A 27 26.534 3.291 6.685 1.00 0.00 C ATOM 421 NE ARG A 27 27.072 2.007 6.238 1.00 0.00 N ATOM 422 CZ ARG A 27 26.643 0.814 6.656 1.00 0.00 C ATOM 423 NH1 ARG A 27 25.683 0.726 7.578 1.00 0.00 N ATOM 424 NH2 ARG A 27 27.183 -0.292 6.157 1.00 0.00 N ATOM 0 H ARG A 27 25.409 4.964 10.287 1.00 0.00 H new ATOM 0 HA ARG A 27 28.260 5.128 9.959 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.886 5.456 8.101 1.00 0.00 H new ATOM 0 HB3 ARG A 27 27.536 5.692 7.561 1.00 0.00 H new ATOM 0 HG2 ARG A 27 28.102 3.388 8.143 1.00 0.00 H new ATOM 0 HG3 ARG A 27 26.506 3.135 8.822 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.446 3.238 6.713 1.00 0.00 H new ATOM 0 HD3 ARG A 27 26.797 4.065 5.964 1.00 0.00 H new ATOM 0 HE ARG A 27 27.831 2.024 5.557 1.00 0.00 H new ATOM 0 HH11 ARG A 27 25.272 1.574 7.968 1.00 0.00 H new ATOM 0 HH12 ARG A 27 25.360 -0.189 7.893 1.00 0.00 H new ATOM 0 HH21 ARG A 27 27.922 -0.228 5.457 1.00 0.00 H new ATOM 0 HH22 ARG A 27 26.858 -1.206 6.473 1.00 0.00 H new ATOM 438 N LEU A 28 26.423 7.827 9.968 1.00 0.00 N ATOM 439 CA LEU A 28 26.469 9.287 10.010 1.00 0.00 C ATOM 440 C LEU A 28 27.404 9.754 11.120 1.00 0.00 C ATOM 441 O LEU A 28 28.257 10.621 10.903 1.00 0.00 O ATOM 442 CB LEU A 28 25.060 9.882 10.208 1.00 0.00 C ATOM 443 CG LEU A 28 24.981 11.408 10.245 1.00 0.00 C ATOM 444 CD1 LEU A 28 25.426 12.001 8.921 1.00 0.00 C ATOM 445 CD2 LEU A 28 23.571 11.855 10.584 1.00 0.00 C ATOM 0 H LEU A 28 25.501 7.428 10.147 1.00 0.00 H new ATOM 0 HA LEU A 28 26.852 9.642 9.053 1.00 0.00 H new ATOM 0 HB2 LEU A 28 24.418 9.523 9.403 1.00 0.00 H new ATOM 0 HB3 LEU A 28 24.650 9.493 11.140 1.00 0.00 H new ATOM 0 HG LEU A 28 25.655 11.769 11.022 1.00 0.00 H new ATOM 0 HD11 LEU A 28 25.362 13.088 8.969 1.00 0.00 H new ATOM 0 HD12 LEU A 28 26.456 11.707 8.718 1.00 0.00 H new ATOM 0 HD13 LEU A 28 24.780 11.635 8.123 1.00 0.00 H new ATOM 0 HD21 LEU A 28 23.530 12.944 10.607 1.00 0.00 H new ATOM 0 HD22 LEU A 28 22.879 11.482 9.829 1.00 0.00 H new ATOM 0 HD23 LEU A 28 23.289 11.461 11.560 1.00 0.00 H new ATOM 457 N LYS A 29 27.239 9.165 12.300 1.00 0.00 N ATOM 458 CA LYS A 29 28.079 9.484 13.448 1.00 0.00 C ATOM 459 C LYS A 29 29.536 9.134 13.176 1.00 0.00 C ATOM 460 O LYS A 29 30.417 9.994 13.270 1.00 0.00 O ATOM 461 CB LYS A 29 27.593 8.750 14.699 1.00 0.00 C ATOM 462 CG LYS A 29 26.239 9.211 15.204 1.00 0.00 C ATOM 463 CD LYS A 29 25.784 8.379 16.390 1.00 0.00 C ATOM 464 CE LYS A 29 24.540 8.962 17.037 1.00 0.00 C ATOM 465 NZ LYS A 29 24.793 10.312 17.599 1.00 0.00 N ATOM 0 H LYS A 29 26.526 8.460 12.486 1.00 0.00 H new ATOM 0 HA LYS A 29 28.006 10.558 13.619 1.00 0.00 H new ATOM 0 HB2 LYS A 29 27.544 7.683 14.484 1.00 0.00 H new ATOM 0 HB3 LYS A 29 28.328 8.882 15.493 1.00 0.00 H new ATOM 0 HG2 LYS A 29 26.293 10.261 15.492 1.00 0.00 H new ATOM 0 HG3 LYS A 29 25.505 9.138 14.402 1.00 0.00 H new ATOM 0 HD2 LYS A 29 25.581 7.359 16.063 1.00 0.00 H new ATOM 0 HD3 LYS A 29 26.586 8.324 17.126 1.00 0.00 H new ATOM 0 HE2 LYS A 29 23.739 9.019 16.299 1.00 0.00 H new ATOM 0 HE3 LYS A 29 24.196 8.297 17.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 24.055 10.543 18.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 25.723 10.326 18.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 24.779 11.015 16.833 1.00 0.00 H new ATOM 479 N SER A 30 29.788 7.870 12.836 1.00 0.00 N ATOM 480 CA SER A 30 31.137 7.404 12.549 1.00 0.00 C ATOM 481 C SER A 30 31.802 8.237 11.454 1.00 0.00 C ATOM 482 O SER A 30 32.939 8.666 11.607 1.00 0.00 O ATOM 483 CB SER A 30 31.121 5.920 12.175 1.00 0.00 C ATOM 484 OG SER A 30 30.117 5.647 11.215 1.00 0.00 O ATOM 0 H SER A 30 29.070 7.151 12.753 1.00 0.00 H new ATOM 0 HA SER A 30 31.732 7.528 13.454 1.00 0.00 H new ATOM 0 HB2 SER A 30 32.095 5.631 11.780 1.00 0.00 H new ATOM 0 HB3 SER A 30 30.948 5.319 13.068 1.00 0.00 H new ATOM 0 HG SER A 30 29.243 5.612 11.657 1.00 0.00 H new ATOM 490 N GLU A 31 31.079 8.480 10.362 1.00 0.00 N ATOM 491 CA GLU A 31 31.602 9.277 9.261 1.00 0.00 C ATOM 492 C GLU A 31 31.966 10.678 9.726 1.00 0.00 C ATOM 493 O GLU A 31 33.063 11.149 9.471 1.00 0.00 O ATOM 494 CB GLU A 31 30.592 9.357 8.117 1.00 0.00 C ATOM 495 CG GLU A 31 31.023 10.269 6.981 1.00 0.00 C ATOM 496 CD GLU A 31 30.006 10.339 5.873 1.00 0.00 C ATOM 497 OE1 GLU A 31 28.966 11.011 6.055 1.00 0.00 O ATOM 498 OE2 GLU A 31 30.241 9.743 4.808 1.00 0.00 O ATOM 0 H GLU A 31 30.130 8.135 10.219 1.00 0.00 H new ATOM 0 HA GLU A 31 32.504 8.784 8.899 1.00 0.00 H new ATOM 0 HB2 GLU A 31 30.424 8.355 7.722 1.00 0.00 H new ATOM 0 HB3 GLU A 31 29.638 9.708 8.511 1.00 0.00 H new ATOM 0 HG2 GLU A 31 31.198 11.271 7.372 1.00 0.00 H new ATOM 0 HG3 GLU A 31 31.971 9.915 6.576 1.00 0.00 H new