USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 204 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 120:sc= 0.445 USER MOD Set 1.2: A 18 CYS SG : rot -35:sc= -0.796 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.04! K(o=-8.5!,f=-9) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -4.1! C(o=-8.5!,f=-10!) USER MOD Set 2.1: A 27 ASN : amide:sc= -1.3 X(o=-1.8,f=-1.5) USER MOD Set 2.2: A 30 GLN : amide:sc= -0.458 K(o=-1.8,f=-2.6!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -151:sc= -0.026 (180deg=-0.245) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.229 K(o=-0.23,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 10 -10.329 -9.136 -3.263 1.00 0.00 N ATOM 88 CA GLU A 10 -8.951 -9.450 -3.623 1.00 0.00 C ATOM 89 C GLU A 10 -8.292 -8.272 -4.334 1.00 0.00 C ATOM 90 O GLU A 10 -8.970 -7.360 -4.808 1.00 0.00 O ATOM 91 CB GLU A 10 -8.904 -10.691 -4.517 1.00 0.00 C ATOM 92 CG GLU A 10 -9.190 -11.986 -3.777 1.00 0.00 C ATOM 93 CD GLU A 10 -7.991 -12.489 -2.997 1.00 0.00 C ATOM 94 OE1 GLU A 10 -7.043 -13.000 -3.629 1.00 0.00 O ATOM 95 OE2 GLU A 10 -8.001 -12.372 -1.753 1.00 0.00 O ATOM 0 HA GLU A 10 -8.400 -9.652 -2.705 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.629 -10.575 -5.323 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.920 -10.757 -4.981 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.025 -11.833 -3.093 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.499 -12.748 -4.492 1.00 0.00 H new ATOM 102 N LYS A 11 -6.966 -8.297 -4.404 1.00 0.00 N ATOM 103 CA LYS A 11 -6.213 -7.233 -5.058 1.00 0.00 C ATOM 104 C LYS A 11 -5.487 -7.759 -6.292 1.00 0.00 C ATOM 105 O LYS A 11 -4.579 -8.585 -6.203 1.00 0.00 O ATOM 106 CB LYS A 11 -5.205 -6.621 -4.083 1.00 0.00 C ATOM 107 CG LYS A 11 -5.831 -6.131 -2.789 1.00 0.00 C ATOM 108 CD LYS A 11 -4.804 -6.040 -1.672 1.00 0.00 C ATOM 109 CE LYS A 11 -5.199 -5.000 -0.635 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.120 -5.561 0.391 1.00 0.00 N ATOM 0 H LYS A 11 -6.389 -9.043 -4.015 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.918 -6.464 -5.373 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.442 -7.363 -3.849 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.700 -5.787 -4.571 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.282 -5.152 -2.950 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.633 -6.807 -2.493 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.700 -7.013 -1.192 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.830 -5.786 -2.091 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.303 -4.615 -0.147 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.679 -4.157 -1.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.365 -4.821 1.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.986 -5.905 -0.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.653 -6.350 0.883 1.00 0.00 H new ATOM 124 N PRO A 12 -5.895 -7.270 -7.472 1.00 0.00 N ATOM 125 CA PRO A 12 -5.296 -7.675 -8.747 1.00 0.00 C ATOM 126 C PRO A 12 -3.873 -7.151 -8.911 1.00 0.00 C ATOM 127 O PRO A 12 -3.016 -7.824 -9.484 1.00 0.00 O ATOM 128 CB PRO A 12 -6.221 -7.044 -9.791 1.00 0.00 C ATOM 129 CG PRO A 12 -6.838 -5.879 -9.096 1.00 0.00 C ATOM 130 CD PRO A 12 -6.973 -6.282 -7.653 1.00 0.00 C ATOM 0 HA PRO A 12 -5.212 -8.758 -8.831 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.665 -6.729 -10.674 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.979 -7.751 -10.127 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.215 -4.990 -9.196 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.810 -5.638 -9.526 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.853 -5.429 -6.985 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.952 -6.713 -7.446 1.00 0.00 H new ATOM 138 N TYR A 13 -3.628 -5.948 -8.404 1.00 0.00 N ATOM 139 CA TYR A 13 -2.309 -5.334 -8.496 1.00 0.00 C ATOM 140 C TYR A 13 -1.382 -5.869 -7.410 1.00 0.00 C ATOM 141 O TYR A 13 -1.691 -5.793 -6.221 1.00 0.00 O ATOM 142 CB TYR A 13 -2.423 -3.813 -8.382 1.00 0.00 C ATOM 143 CG TYR A 13 -3.566 -3.229 -9.180 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.847 -3.160 -8.648 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.364 -2.745 -10.467 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.895 -2.628 -9.375 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.406 -2.210 -11.201 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.669 -2.154 -10.650 1.00 0.00 C ATOM 149 OH TYR A 13 -6.710 -1.623 -11.377 1.00 0.00 O ATOM 0 H TYR A 13 -4.326 -5.379 -7.925 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.885 -5.588 -9.467 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.549 -3.544 -7.333 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.489 -3.361 -8.717 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.027 -3.528 -7.649 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.376 -2.788 -10.901 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.886 -2.584 -8.947 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.232 -1.838 -12.200 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.382 -1.334 -12.254 1.00 0.00 H new ATOM 159 N ARG A 14 -0.242 -6.411 -7.828 1.00 0.00 N ATOM 160 CA ARG A 14 0.731 -6.960 -6.891 1.00 0.00 C ATOM 161 C ARG A 14 2.126 -6.409 -7.172 1.00 0.00 C ATOM 162 O ARG A 14 2.670 -6.592 -8.262 1.00 0.00 O ATOM 163 CB ARG A 14 0.747 -8.487 -6.977 1.00 0.00 C ATOM 164 CG ARG A 14 1.111 -9.167 -5.667 1.00 0.00 C ATOM 165 CD ARG A 14 1.022 -10.681 -5.781 1.00 0.00 C ATOM 166 NE ARG A 14 0.784 -11.314 -4.486 1.00 0.00 N ATOM 167 CZ ARG A 14 -0.407 -11.366 -3.901 1.00 0.00 C ATOM 168 NH1 ARG A 14 -1.464 -10.826 -4.492 1.00 0.00 N ATOM 169 NH2 ARG A 14 -0.544 -11.960 -2.722 1.00 0.00 N ATOM 0 H ARG A 14 0.030 -6.481 -8.809 1.00 0.00 H new ATOM 0 HA ARG A 14 0.438 -6.663 -5.884 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.235 -8.835 -7.296 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.458 -8.792 -7.745 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.122 -8.882 -5.377 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.443 -8.821 -4.878 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.218 -10.946 -6.467 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.947 -11.067 -6.209 1.00 0.00 H new ATOM 0 HE ARG A 14 1.576 -11.739 -4.005 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.364 -10.369 -5.398 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.378 -10.868 -4.040 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.266 -12.377 -2.264 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -1.459 -11.999 -2.274 1.00 0.00 H new ATOM 183 N CYS A 15 2.700 -5.734 -6.182 1.00 0.00 N ATOM 184 CA CYS A 15 4.031 -5.156 -6.322 1.00 0.00 C ATOM 185 C CYS A 15 5.007 -6.170 -6.911 1.00 0.00 C ATOM 186 O CYS A 15 4.835 -7.378 -6.750 1.00 0.00 O ATOM 187 CB CYS A 15 4.543 -4.668 -4.965 1.00 0.00 C ATOM 188 SG CYS A 15 6.330 -4.318 -4.926 1.00 0.00 S ATOM 0 H CYS A 15 2.264 -5.574 -5.274 1.00 0.00 H new ATOM 0 HA CYS A 15 3.961 -4.308 -7.004 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.001 -3.764 -4.688 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.315 -5.421 -4.211 1.00 0.00 H new ATOM 0 HG CYS A 15 6.521 -3.069 -4.618 1.00 0.00 H new ATOM 193 N GLY A 16 6.032 -5.670 -7.594 1.00 0.00 N ATOM 194 CA GLY A 16 7.020 -6.546 -8.197 1.00 0.00 C ATOM 195 C GLY A 16 8.273 -6.673 -7.354 1.00 0.00 C ATOM 196 O GLY A 16 8.927 -7.715 -7.357 1.00 0.00 O ATOM 0 H GLY A 16 6.196 -4.674 -7.741 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.583 -7.534 -8.345 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.286 -6.164 -9.183 1.00 0.00 H new ATOM 200 N GLU A 17 8.610 -5.608 -6.633 1.00 0.00 N ATOM 201 CA GLU A 17 9.795 -5.605 -5.784 1.00 0.00 C ATOM 202 C GLU A 17 9.678 -6.654 -4.682 1.00 0.00 C ATOM 203 O GLU A 17 10.408 -7.646 -4.673 1.00 0.00 O ATOM 204 CB GLU A 17 10.004 -4.221 -5.165 1.00 0.00 C ATOM 205 CG GLU A 17 11.462 -3.882 -4.909 1.00 0.00 C ATOM 206 CD GLU A 17 12.192 -3.456 -6.167 1.00 0.00 C ATOM 207 OE1 GLU A 17 11.879 -2.367 -6.694 1.00 0.00 O ATOM 208 OE2 GLU A 17 13.075 -4.210 -6.626 1.00 0.00 O ATOM 0 H GLU A 17 8.079 -4.737 -6.620 1.00 0.00 H new ATOM 0 HA GLU A 17 10.656 -5.851 -6.406 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.576 -3.468 -5.827 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.457 -4.167 -4.224 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.521 -3.082 -4.171 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.963 -4.750 -4.479 1.00 0.00 H new ATOM 215 N CYS A 18 8.756 -6.428 -3.753 1.00 0.00 N ATOM 216 CA CYS A 18 8.542 -7.351 -2.645 1.00 0.00 C ATOM 217 C CYS A 18 7.468 -8.378 -2.992 1.00 0.00 C ATOM 218 O CYS A 18 7.622 -9.569 -2.724 1.00 0.00 O ATOM 219 CB CYS A 18 8.141 -6.584 -1.384 1.00 0.00 C ATOM 220 SG CYS A 18 6.579 -5.659 -1.542 1.00 0.00 S ATOM 0 H CYS A 18 8.144 -5.612 -3.745 1.00 0.00 H new ATOM 0 HA CYS A 18 9.478 -7.878 -2.459 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.052 -7.288 -0.556 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.939 -5.888 -1.126 1.00 0.00 H new ATOM 0 HG CYS A 18 6.471 -5.193 -2.751 1.00 0.00 H new ATOM 225 N GLY A 19 6.378 -7.907 -3.592 1.00 0.00 N ATOM 226 CA GLY A 19 5.294 -8.797 -3.966 1.00 0.00 C ATOM 227 C GLY A 19 3.997 -8.459 -3.259 1.00 0.00 C ATOM 228 O GLY A 19 3.082 -9.281 -3.198 1.00 0.00 O ATOM 0 H GLY A 19 6.227 -6.926 -3.825 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.141 -8.745 -5.044 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.574 -9.824 -3.733 1.00 0.00 H new ATOM 232 N LYS A 20 3.916 -7.247 -2.722 1.00 0.00 N ATOM 233 CA LYS A 20 2.721 -6.801 -2.015 1.00 0.00 C ATOM 234 C LYS A 20 1.520 -6.750 -2.954 1.00 0.00 C ATOM 235 O LYS A 20 1.611 -7.148 -4.115 1.00 0.00 O ATOM 236 CB LYS A 20 2.955 -5.422 -1.394 1.00 0.00 C ATOM 237 CG LYS A 20 3.452 -5.476 0.040 1.00 0.00 C ATOM 238 CD LYS A 20 3.057 -4.230 0.815 1.00 0.00 C ATOM 239 CE LYS A 20 2.864 -4.530 2.293 1.00 0.00 C ATOM 240 NZ LYS A 20 4.158 -4.541 3.030 1.00 0.00 N ATOM 0 H LYS A 20 4.664 -6.555 -2.763 1.00 0.00 H new ATOM 0 HA LYS A 20 2.510 -7.519 -1.222 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.679 -4.878 -2.000 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.024 -4.856 -1.426 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.044 -6.358 0.534 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.537 -5.581 0.046 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.826 -3.467 0.695 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.135 -3.821 0.402 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.202 -3.783 2.732 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.373 -5.497 2.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.984 -4.749 4.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.780 -5.271 2.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.615 -3.611 2.943 1.00 0.00 H new ATOM 254 N ALA A 21 0.396 -6.257 -2.444 1.00 0.00 N ATOM 255 CA ALA A 21 -0.821 -6.151 -3.238 1.00 0.00 C ATOM 256 C ALA A 21 -1.674 -4.972 -2.781 1.00 0.00 C ATOM 257 O ALA A 21 -1.543 -4.499 -1.652 1.00 0.00 O ATOM 258 CB ALA A 21 -1.618 -7.444 -3.158 1.00 0.00 C ATOM 0 H ALA A 21 0.304 -5.925 -1.484 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.534 -5.978 -4.275 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.525 -7.350 -3.756 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.015 -8.267 -3.540 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.887 -7.642 -2.120 1.00 0.00 H new ATOM 264 N PHE A 22 -2.547 -4.502 -3.666 1.00 0.00 N ATOM 265 CA PHE A 22 -3.421 -3.377 -3.353 1.00 0.00 C ATOM 266 C PHE A 22 -4.656 -3.383 -4.249 1.00 0.00 C ATOM 267 O PHE A 22 -4.570 -3.669 -5.442 1.00 0.00 O ATOM 268 CB PHE A 22 -2.665 -2.056 -3.516 1.00 0.00 C ATOM 269 CG PHE A 22 -1.359 -2.018 -2.776 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.261 -2.721 -3.243 1.00 0.00 C ATOM 271 CD2 PHE A 22 -1.230 -1.278 -1.611 1.00 0.00 C ATOM 272 CE1 PHE A 22 0.942 -2.687 -2.564 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.029 -1.240 -0.928 1.00 0.00 C ATOM 274 CZ PHE A 22 1.058 -1.947 -1.404 1.00 0.00 C ATOM 0 H PHE A 22 -2.668 -4.882 -4.605 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.745 -3.477 -2.317 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.478 -1.882 -4.576 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.296 -1.240 -3.165 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.346 -3.303 -4.149 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.077 -0.725 -1.233 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.791 -3.239 -2.940 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.060 -0.658 -0.023 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.996 -1.921 -0.870 1.00 0.00 H new ATOM 284 N ALA A 23 -5.806 -3.065 -3.662 1.00 0.00 N ATOM 285 CA ALA A 23 -7.059 -3.032 -4.406 1.00 0.00 C ATOM 286 C ALA A 23 -7.058 -1.907 -5.435 1.00 0.00 C ATOM 287 O ALA A 23 -7.644 -2.036 -6.509 1.00 0.00 O ATOM 288 CB ALA A 23 -8.235 -2.877 -3.453 1.00 0.00 C ATOM 0 H ALA A 23 -5.895 -2.827 -2.674 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.160 -3.977 -4.940 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.164 -2.854 -4.022 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.255 -3.718 -2.760 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.129 -1.948 -2.893 1.00 0.00 H new ATOM 294 N GLN A 24 -6.396 -0.804 -5.098 1.00 0.00 N ATOM 295 CA GLN A 24 -6.320 0.344 -5.994 1.00 0.00 C ATOM 296 C GLN A 24 -4.869 0.696 -6.305 1.00 0.00 C ATOM 297 O GLN A 24 -3.986 0.538 -5.463 1.00 0.00 O ATOM 298 CB GLN A 24 -7.028 1.549 -5.372 1.00 0.00 C ATOM 299 CG GLN A 24 -8.511 1.617 -5.696 1.00 0.00 C ATOM 300 CD GLN A 24 -9.309 2.344 -4.631 1.00 0.00 C ATOM 301 OE1 GLN A 24 -9.277 3.572 -4.544 1.00 0.00 O ATOM 302 NE2 GLN A 24 -10.030 1.587 -3.812 1.00 0.00 N ATOM 0 H GLN A 24 -5.905 -0.682 -4.212 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.818 0.080 -6.927 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.902 1.515 -4.290 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.546 2.463 -5.720 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.647 2.120 -6.653 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.901 0.605 -5.809 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.027 0.573 -3.920 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.586 2.020 -3.075 1.00 0.00 H new ATOM 311 N LYS A 25 -4.630 1.174 -7.522 1.00 0.00 N ATOM 312 CA LYS A 25 -3.287 1.550 -7.946 1.00 0.00 C ATOM 313 C LYS A 25 -2.722 2.651 -7.054 1.00 0.00 C ATOM 314 O LYS A 25 -1.622 2.524 -6.517 1.00 0.00 O ATOM 315 CB LYS A 25 -3.302 2.018 -9.403 1.00 0.00 C ATOM 316 CG LYS A 25 -3.074 0.898 -10.404 1.00 0.00 C ATOM 317 CD LYS A 25 -1.668 0.331 -10.295 1.00 0.00 C ATOM 318 CE LYS A 25 -0.615 1.418 -10.447 1.00 0.00 C ATOM 319 NZ LYS A 25 -0.851 2.255 -11.656 1.00 0.00 N ATOM 0 H LYS A 25 -5.350 1.310 -8.232 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.647 0.672 -7.859 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.260 2.493 -9.614 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.533 2.778 -9.540 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.802 0.104 -10.235 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.239 1.272 -11.414 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.547 -0.162 -9.330 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.521 -0.429 -11.062 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.617 2.052 -9.560 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.372 0.961 -10.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.057 2.621 -12.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.302 1.678 -12.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.473 3.051 -11.411 1.00 0.00 H new ATOM 333 N ALA A 26 -3.483 3.729 -6.899 1.00 0.00 N ATOM 334 CA ALA A 26 -3.060 4.850 -6.069 1.00 0.00 C ATOM 335 C ALA A 26 -2.481 4.364 -4.744 1.00 0.00 C ATOM 336 O ALA A 26 -1.607 5.007 -4.166 1.00 0.00 O ATOM 337 CB ALA A 26 -4.228 5.794 -5.822 1.00 0.00 C ATOM 0 H ALA A 26 -4.396 3.850 -7.337 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.277 5.390 -6.602 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.898 6.627 -5.201 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.595 6.175 -6.775 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.029 5.257 -5.313 1.00 0.00 H new ATOM 343 N ASN A 27 -2.976 3.226 -4.270 1.00 0.00 N ATOM 344 CA ASN A 27 -2.508 2.654 -3.012 1.00 0.00 C ATOM 345 C ASN A 27 -1.213 1.875 -3.217 1.00 0.00 C ATOM 346 O ASN A 27 -0.383 1.779 -2.313 1.00 0.00 O ATOM 347 CB ASN A 27 -3.578 1.739 -2.414 1.00 0.00 C ATOM 348 CG ASN A 27 -3.524 1.699 -0.899 1.00 0.00 C ATOM 349 OD1 ASN A 27 -3.535 0.627 -0.294 1.00 0.00 O ATOM 350 ND2 ASN A 27 -3.465 2.872 -0.278 1.00 0.00 N ATOM 0 H ASN A 27 -3.701 2.681 -4.737 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.312 3.473 -2.320 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.563 2.081 -2.731 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.450 0.730 -2.806 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.427 2.908 0.741 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.458 3.736 -0.820 1.00 0.00 H new ATOM 357 N LEU A 28 -1.047 1.319 -4.413 1.00 0.00 N ATOM 358 CA LEU A 28 0.148 0.548 -4.738 1.00 0.00 C ATOM 359 C LEU A 28 1.300 1.467 -5.131 1.00 0.00 C ATOM 360 O LEU A 28 2.387 1.399 -4.557 1.00 0.00 O ATOM 361 CB LEU A 28 -0.148 -0.432 -5.875 1.00 0.00 C ATOM 362 CG LEU A 28 1.059 -0.901 -6.688 1.00 0.00 C ATOM 363 CD1 LEU A 28 1.986 -1.746 -5.828 1.00 0.00 C ATOM 364 CD2 LEU A 28 0.606 -1.682 -7.913 1.00 0.00 C ATOM 0 H LEU A 28 -1.724 1.388 -5.173 1.00 0.00 H new ATOM 0 HA LEU A 28 0.442 -0.012 -3.850 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.640 -1.309 -5.453 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.859 0.036 -6.555 1.00 0.00 H new ATOM 0 HG LEU A 28 1.609 -0.023 -7.025 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.839 -2.071 -6.423 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.338 -1.155 -4.983 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.446 -2.619 -5.461 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.478 -2.008 -8.480 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.032 -2.553 -7.597 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.017 -1.045 -8.541 1.00 0.00 H new ATOM 376 N THR A 29 1.053 2.330 -6.112 1.00 0.00 N ATOM 377 CA THR A 29 2.069 3.264 -6.581 1.00 0.00 C ATOM 378 C THR A 29 2.767 3.950 -5.412 1.00 0.00 C ATOM 379 O THR A 29 3.986 4.114 -5.416 1.00 0.00 O ATOM 380 CB THR A 29 1.461 4.338 -7.503 1.00 0.00 C ATOM 381 OG1 THR A 29 1.151 3.768 -8.780 1.00 0.00 O ATOM 382 CG2 THR A 29 2.422 5.504 -7.683 1.00 0.00 C ATOM 0 H THR A 29 0.158 2.401 -6.597 1.00 0.00 H new ATOM 0 HA THR A 29 2.798 2.682 -7.145 1.00 0.00 H new ATOM 0 HB THR A 29 0.547 4.709 -7.039 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.763 4.456 -9.360 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.971 6.250 -8.338 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.634 5.954 -6.713 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.350 5.145 -8.127 1.00 0.00 H new ATOM 390 N GLN A 30 1.985 4.348 -4.414 1.00 0.00 N ATOM 391 CA GLN A 30 2.530 5.017 -3.238 1.00 0.00 C ATOM 392 C GLN A 30 3.411 4.068 -2.432 1.00 0.00 C ATOM 393 O GLN A 30 4.379 4.491 -1.799 1.00 0.00 O ATOM 394 CB GLN A 30 1.398 5.551 -2.359 1.00 0.00 C ATOM 395 CG GLN A 30 0.648 4.465 -1.606 1.00 0.00 C ATOM 396 CD GLN A 30 -0.149 5.009 -0.436 1.00 0.00 C ATOM 397 OE1 GLN A 30 -0.096 6.202 -0.136 1.00 0.00 O ATOM 398 NE2 GLN A 30 -0.892 4.135 0.232 1.00 0.00 N ATOM 0 H GLN A 30 0.973 4.219 -4.396 1.00 0.00 H new ATOM 0 HA GLN A 30 3.142 5.853 -3.577 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.810 6.260 -1.641 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.694 6.101 -2.983 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.026 3.952 -2.292 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.359 3.723 -1.243 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.906 3.155 -0.052 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.449 4.443 1.029 1.00 0.00 H new ATOM 407 N HIS A 31 3.069 2.784 -2.459 1.00 0.00 N ATOM 408 CA HIS A 31 3.830 1.775 -1.730 1.00 0.00 C ATOM 409 C HIS A 31 5.214 1.589 -2.346 1.00 0.00 C ATOM 410 O HIS A 31 6.209 1.471 -1.632 1.00 0.00 O ATOM 411 CB HIS A 31 3.078 0.444 -1.725 1.00 0.00 C ATOM 412 CG HIS A 31 3.978 -0.753 -1.705 1.00 0.00 C ATOM 413 ND1 HIS A 31 4.432 -1.333 -0.540 1.00 0.00 N ATOM 414 CD2 HIS A 31 4.508 -1.479 -2.717 1.00 0.00 C ATOM 415 CE1 HIS A 31 5.203 -2.365 -0.836 1.00 0.00 C ATOM 416 NE2 HIS A 31 5.265 -2.475 -2.150 1.00 0.00 N ATOM 0 H HIS A 31 2.271 2.418 -2.977 1.00 0.00 H new ATOM 0 HA HIS A 31 3.952 2.118 -0.703 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.422 0.410 -0.855 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.440 0.394 -2.607 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.363 -1.307 -3.773 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.698 -3.009 -0.124 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.790 -3.185 -2.661 1.00 0.00 H new ATOM 424 N GLN A 32 5.267 1.562 -3.674 1.00 0.00 N ATOM 425 CA GLN A 32 6.528 1.388 -4.384 1.00 0.00 C ATOM 426 C GLN A 32 7.541 2.447 -3.962 1.00 0.00 C ATOM 427 O GLN A 32 8.746 2.278 -4.151 1.00 0.00 O ATOM 428 CB GLN A 32 6.301 1.456 -5.895 1.00 0.00 C ATOM 429 CG GLN A 32 5.166 0.569 -6.380 1.00 0.00 C ATOM 430 CD GLN A 32 5.315 0.174 -7.836 1.00 0.00 C ATOM 431 OE1 GLN A 32 6.328 0.469 -8.470 1.00 0.00 O ATOM 432 NE2 GLN A 32 4.305 -0.499 -8.374 1.00 0.00 N ATOM 0 H GLN A 32 4.452 1.658 -4.279 1.00 0.00 H new ATOM 0 HA GLN A 32 6.927 0.407 -4.128 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.090 2.488 -6.176 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.220 1.168 -6.405 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.125 -0.331 -5.766 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.219 1.091 -6.244 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.484 -0.722 -7.812 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.350 -0.793 -9.350 1.00 0.00 H new ATOM 441 N ARG A 33 7.045 3.538 -3.389 1.00 0.00 N ATOM 442 CA ARG A 33 7.906 4.626 -2.941 1.00 0.00 C ATOM 443 C ARG A 33 8.866 4.147 -1.856 1.00 0.00 C ATOM 444 O ARG A 33 9.851 4.818 -1.545 1.00 0.00 O ATOM 445 CB ARG A 33 7.064 5.789 -2.415 1.00 0.00 C ATOM 446 CG ARG A 33 5.951 6.211 -3.360 1.00 0.00 C ATOM 447 CD ARG A 33 6.505 6.859 -4.620 1.00 0.00 C ATOM 448 NE ARG A 33 6.745 8.288 -4.440 1.00 0.00 N ATOM 449 CZ ARG A 33 5.785 9.205 -4.481 1.00 0.00 C ATOM 450 NH1 ARG A 33 4.528 8.845 -4.694 1.00 0.00 N ATOM 451 NH2 ARG A 33 6.083 10.487 -4.309 1.00 0.00 N ATOM 0 H ARG A 33 6.050 3.692 -3.224 1.00 0.00 H new ATOM 0 HA ARG A 33 8.491 4.968 -3.795 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.628 5.507 -1.457 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.715 6.643 -2.230 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.352 5.341 -3.630 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.287 6.910 -2.852 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.436 6.368 -4.901 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.805 6.710 -5.442 1.00 0.00 H new ATOM 0 HE ARG A 33 7.702 8.599 -4.274 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.295 7.861 -4.827 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.793 9.552 -4.725 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.050 10.768 -4.145 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.345 11.191 -4.341 1.00 0.00 H new ATOM 465 N ILE A 34 8.572 2.985 -1.284 1.00 0.00 N ATOM 466 CA ILE A 34 9.409 2.417 -0.234 1.00 0.00 C ATOM 467 C ILE A 34 10.664 1.777 -0.818 1.00 0.00 C ATOM 468 O ILE A 34 11.727 1.791 -0.197 1.00 0.00 O ATOM 469 CB ILE A 34 8.644 1.364 0.588 1.00 0.00 C ATOM 470 CG1 ILE A 34 8.555 0.047 -0.186 1.00 0.00 C ATOM 471 CG2 ILE A 34 7.253 1.873 0.938 1.00 0.00 C ATOM 472 CD1 ILE A 34 7.845 -1.053 0.572 1.00 0.00 C ATOM 0 H ILE A 34 7.761 2.418 -1.530 1.00 0.00 H new ATOM 0 HA ILE A 34 9.695 3.240 0.422 1.00 0.00 H new ATOM 0 HB ILE A 34 9.188 1.183 1.515 1.00 0.00 H new ATOM 0 HG12 ILE A 34 8.034 0.223 -1.127 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.562 -0.287 -0.436 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.725 1.117 1.519 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.337 2.788 1.524 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.700 2.079 0.022 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.819 -1.957 -0.037 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.377 -1.257 1.501 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.826 -0.739 0.799 1.00 0.00 H new ATOM 484 N HIS A 35 10.533 1.217 -2.016 1.00 0.00 N ATOM 485 CA HIS A 35 11.658 0.573 -2.686 1.00 0.00 C ATOM 486 C HIS A 35 12.488 1.594 -3.457 1.00 0.00 C ATOM 487 O HIS A 35 13.161 1.255 -4.431 1.00 0.00 O ATOM 488 CB HIS A 35 11.158 -0.517 -3.634 1.00 0.00 C ATOM 489 CG HIS A 35 10.197 -1.473 -2.996 1.00 0.00 C ATOM 490 ND1 HIS A 35 10.537 -2.283 -1.934 1.00 0.00 N ATOM 491 CD2 HIS A 35 8.901 -1.743 -3.275 1.00 0.00 C ATOM 492 CE1 HIS A 35 9.491 -3.013 -1.587 1.00 0.00 C ATOM 493 NE2 HIS A 35 8.485 -2.704 -2.385 1.00 0.00 N ATOM 0 H HIS A 35 9.660 1.196 -2.543 1.00 0.00 H new ATOM 0 HA HIS A 35 12.291 0.118 -1.924 1.00 0.00 H new ATOM 0 HB2 HIS A 35 10.675 -0.048 -4.491 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.013 -1.075 -4.016 1.00 0.00 H new ATOM 0 HD1 HIS A 35 11.453 -2.314 -1.486 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.305 -1.288 -4.052 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.464 -3.738 -0.787 1.00 0.00 H new