USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 359 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 Single : A 13 LYS NZ :NH3+ -169:sc= 1.95 (180deg=1.81) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 107 N LEU A 9 0.021 10.832 5.137 1.00 0.00 N ATOM 108 CA LEU A 9 0.500 10.024 4.020 1.00 0.00 C ATOM 109 C LEU A 9 1.529 9.002 4.481 1.00 0.00 C ATOM 110 O LEU A 9 1.428 7.817 4.164 1.00 0.00 O ATOM 111 CB LEU A 9 1.095 10.927 2.932 1.00 0.00 C ATOM 112 CG LEU A 9 1.706 10.188 1.734 1.00 0.00 C ATOM 113 CD1 LEU A 9 0.638 9.364 1.028 1.00 0.00 C ATOM 114 CD2 LEU A 9 2.329 11.195 0.779 1.00 0.00 C ATOM 0 HA LEU A 9 -0.349 9.481 3.606 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.313 11.594 2.568 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.864 11.554 3.383 1.00 0.00 H new ATOM 0 HG LEU A 9 2.484 9.509 2.084 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.082 8.844 0.179 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.222 8.635 1.723 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.156 10.023 0.675 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.763 10.669 -0.072 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.562 11.885 0.427 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.109 11.753 1.297 1.00 0.00 H new ATOM 126 N ALA A 10 2.523 9.466 5.233 1.00 0.00 N ATOM 127 CA ALA A 10 3.593 8.598 5.709 1.00 0.00 C ATOM 128 C ALA A 10 3.047 7.478 6.584 1.00 0.00 C ATOM 129 O ALA A 10 3.510 6.340 6.513 1.00 0.00 O ATOM 130 CB ALA A 10 4.633 9.409 6.468 1.00 0.00 C ATOM 0 H ALA A 10 2.609 10.439 5.526 1.00 0.00 H new ATOM 0 HA ALA A 10 4.069 8.141 4.841 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.426 8.748 6.818 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.056 10.166 5.808 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.163 9.895 7.323 1.00 0.00 H new ATOM 136 N GLU A 11 2.059 7.806 7.409 1.00 0.00 N ATOM 137 CA GLU A 11 1.434 6.823 8.286 1.00 0.00 C ATOM 138 C GLU A 11 0.643 5.796 7.487 1.00 0.00 C ATOM 139 O GLU A 11 0.680 4.602 7.783 1.00 0.00 O ATOM 140 CB GLU A 11 0.522 7.515 9.302 1.00 0.00 C ATOM 141 CG GLU A 11 1.259 8.323 10.360 1.00 0.00 C ATOM 142 CD GLU A 11 0.298 9.052 11.258 1.00 0.00 C ATOM 143 OE1 GLU A 11 -0.883 8.984 11.013 1.00 0.00 O ATOM 144 OE2 GLU A 11 0.733 9.586 12.251 1.00 0.00 O ATOM 0 H GLU A 11 1.673 8.747 7.489 1.00 0.00 H new ATOM 0 HA GLU A 11 2.228 6.301 8.820 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.161 8.176 8.768 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.088 6.760 9.798 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.886 7.660 10.956 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.923 9.039 9.876 1.00 0.00 H new ATOM 151 N ALA A 12 -0.073 6.269 6.471 1.00 0.00 N ATOM 152 CA ALA A 12 -0.831 5.385 5.593 1.00 0.00 C ATOM 153 C ALA A 12 0.093 4.467 4.804 1.00 0.00 C ATOM 154 O ALA A 12 -0.209 3.291 4.602 1.00 0.00 O ATOM 155 CB ALA A 12 -1.706 6.199 4.650 1.00 0.00 C ATOM 0 H ALA A 12 -0.144 7.259 6.236 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.472 4.760 6.215 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.266 5.526 4.001 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.402 6.805 5.231 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.078 6.850 4.042 1.00 0.00 H new ATOM 161 N LYS A 13 1.222 5.011 4.361 1.00 0.00 N ATOM 162 CA LYS A 13 2.169 4.255 3.549 1.00 0.00 C ATOM 163 C LYS A 13 2.861 3.177 4.372 1.00 0.00 C ATOM 164 O LYS A 13 2.998 2.037 3.929 1.00 0.00 O ATOM 165 CB LYS A 13 3.207 5.191 2.928 1.00 0.00 C ATOM 166 CG LYS A 13 2.674 6.060 1.797 1.00 0.00 C ATOM 167 CD LYS A 13 3.667 7.149 1.420 1.00 0.00 C ATOM 168 CE LYS A 13 4.881 6.569 0.709 1.00 0.00 C ATOM 169 NZ LYS A 13 5.543 7.572 -0.170 1.00 0.00 N ATOM 0 H LYS A 13 1.503 5.973 4.551 1.00 0.00 H new ATOM 0 HA LYS A 13 1.610 3.767 2.751 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.608 5.838 3.708 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.037 4.594 2.551 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.465 5.439 0.926 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.730 6.514 2.099 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.180 7.880 0.775 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.987 7.679 2.317 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.595 6.207 1.448 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.576 5.709 0.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.244 7.096 -0.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.829 8.035 -0.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.020 8.287 0.416 1.00 0.00 H new ATOM 183 N GLU A 14 3.298 3.544 5.572 1.00 0.00 N ATOM 184 CA GLU A 14 3.946 2.599 6.474 1.00 0.00 C ATOM 185 C GLU A 14 2.981 1.507 6.914 1.00 0.00 C ATOM 186 O GLU A 14 3.341 0.331 6.967 1.00 0.00 O ATOM 187 CB GLU A 14 4.510 3.327 7.696 1.00 0.00 C ATOM 188 CG GLU A 14 5.735 4.183 7.409 1.00 0.00 C ATOM 189 CD GLU A 14 6.133 4.990 8.613 1.00 0.00 C ATOM 190 OE1 GLU A 14 5.435 4.936 9.597 1.00 0.00 O ATOM 191 OE2 GLU A 14 7.193 5.571 8.591 1.00 0.00 O ATOM 0 H GLU A 14 3.215 4.491 5.943 1.00 0.00 H new ATOM 0 HA GLU A 14 4.766 2.129 5.932 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.730 3.961 8.118 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.767 2.589 8.456 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.565 3.544 7.107 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.526 4.851 6.574 1.00 0.00 H new ATOM 198 N LYS A 15 1.752 1.902 7.229 1.00 0.00 N ATOM 199 CA LYS A 15 0.728 0.956 7.657 1.00 0.00 C ATOM 200 C LYS A 15 0.409 -0.045 6.552 1.00 0.00 C ATOM 201 O LYS A 15 0.306 -1.245 6.801 1.00 0.00 O ATOM 202 CB LYS A 15 -0.542 1.695 8.080 1.00 0.00 C ATOM 203 CG LYS A 15 -1.674 0.787 8.541 1.00 0.00 C ATOM 204 CD LYS A 15 -1.308 0.052 9.822 1.00 0.00 C ATOM 205 CE LYS A 15 -2.475 -0.775 10.340 1.00 0.00 C ATOM 206 NZ LYS A 15 -2.122 -1.521 11.578 1.00 0.00 N ATOM 0 H LYS A 15 1.440 2.873 7.196 1.00 0.00 H new ATOM 0 HA LYS A 15 1.118 0.407 8.514 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.295 2.385 8.887 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.894 2.297 7.242 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.574 1.379 8.704 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.905 0.065 7.758 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.452 -0.598 9.639 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.004 0.772 10.582 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.323 -0.120 10.540 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.791 -1.479 9.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.944 -2.072 11.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.329 -2.165 11.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.845 -0.849 12.321 1.00 0.00 H new ATOM 220 N ALA A 16 0.252 0.459 5.333 1.00 0.00 N ATOM 221 CA ALA A 16 -0.042 -0.392 4.186 1.00 0.00 C ATOM 222 C ALA A 16 1.055 -1.426 3.971 1.00 0.00 C ATOM 223 O ALA A 16 0.775 -2.601 3.734 1.00 0.00 O ATOM 224 CB ALA A 16 -0.231 0.453 2.934 1.00 0.00 C ATOM 0 H ALA A 16 0.323 1.453 5.114 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.969 -0.926 4.392 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.450 -0.196 2.086 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.059 1.145 3.084 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.681 1.016 2.734 1.00 0.00 H new ATOM 230 N ILE A 17 2.305 -0.982 4.054 1.00 0.00 N ATOM 231 CA ILE A 17 3.447 -1.866 3.857 1.00 0.00 C ATOM 232 C ILE A 17 3.503 -2.940 4.936 1.00 0.00 C ATOM 233 O ILE A 17 3.778 -4.106 4.651 1.00 0.00 O ATOM 234 CB ILE A 17 4.773 -1.083 3.857 1.00 0.00 C ATOM 235 CG1 ILE A 17 4.871 -0.201 2.610 1.00 0.00 C ATOM 236 CG2 ILE A 17 5.954 -2.039 3.930 1.00 0.00 C ATOM 237 CD1 ILE A 17 6.011 0.790 2.651 1.00 0.00 C ATOM 0 H ILE A 17 2.553 -0.013 4.257 1.00 0.00 H new ATOM 0 HA ILE A 17 3.315 -2.339 2.884 1.00 0.00 H new ATOM 0 HB ILE A 17 4.797 -0.440 4.737 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.988 -0.839 1.734 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.934 0.342 2.486 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.884 -1.470 3.929 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.890 -2.627 4.845 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.936 -2.706 3.068 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.015 1.378 1.733 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.886 1.453 3.507 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.956 0.254 2.743 1.00 0.00 H new ATOM 249 N LYS A 18 3.240 -2.541 6.176 1.00 0.00 N ATOM 250 CA LYS A 18 3.212 -3.477 7.293 1.00 0.00 C ATOM 251 C LYS A 18 2.154 -4.553 7.082 1.00 0.00 C ATOM 252 O LYS A 18 2.353 -5.713 7.447 1.00 0.00 O ATOM 253 CB LYS A 18 2.955 -2.738 8.606 1.00 0.00 C ATOM 254 CG LYS A 18 4.133 -1.912 9.104 1.00 0.00 C ATOM 255 CD LYS A 18 3.787 -1.169 10.386 1.00 0.00 C ATOM 256 CE LYS A 18 4.952 -0.317 10.865 1.00 0.00 C ATOM 257 NZ LYS A 18 4.618 0.439 12.103 1.00 0.00 N ATOM 0 H LYS A 18 3.043 -1.574 6.433 1.00 0.00 H new ATOM 0 HA LYS A 18 4.187 -3.962 7.346 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.095 -2.081 8.477 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.688 -3.466 9.372 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.989 -2.564 9.279 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.429 -1.197 8.336 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.916 -0.536 10.217 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.515 -1.885 11.161 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.815 -0.956 11.052 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.237 0.382 10.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.439 1.007 12.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.810 1.068 11.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.371 -0.228 12.861 1.00 0.00 H new ATOM 271 N ASP A 19 1.029 -4.163 6.492 1.00 0.00 N ATOM 272 CA ASP A 19 -0.032 -5.108 6.165 1.00 0.00 C ATOM 273 C ASP A 19 0.387 -6.034 5.030 1.00 0.00 C ATOM 274 O ASP A 19 0.080 -7.227 5.044 1.00 0.00 O ATOM 275 CB ASP A 19 -1.316 -4.364 5.789 1.00 0.00 C ATOM 276 CG ASP A 19 -2.033 -3.714 6.965 1.00 0.00 C ATOM 277 OD1 ASP A 19 -1.684 -4.007 8.084 1.00 0.00 O ATOM 278 OD2 ASP A 19 -2.811 -2.819 6.739 1.00 0.00 O ATOM 0 H ASP A 19 0.829 -3.198 6.230 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.221 -5.716 7.050 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.074 -3.594 5.056 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.998 -5.063 5.304 1.00 0.00 H new ATOM 283 N LEU A 20 1.088 -5.479 4.048 1.00 0.00 N ATOM 284 CA LEU A 20 1.559 -6.256 2.907 1.00 0.00 C ATOM 285 C LEU A 20 2.575 -7.306 3.338 1.00 0.00 C ATOM 286 O LEU A 20 2.631 -8.399 2.773 1.00 0.00 O ATOM 287 CB LEU A 20 2.165 -5.328 1.847 1.00 0.00 C ATOM 288 CG LEU A 20 1.169 -4.391 1.153 1.00 0.00 C ATOM 289 CD1 LEU A 20 1.912 -3.415 0.252 1.00 0.00 C ATOM 290 CD2 LEU A 20 0.170 -5.212 0.351 1.00 0.00 C ATOM 0 H LEU A 20 1.343 -4.492 4.019 1.00 0.00 H new ATOM 0 HA LEU A 20 0.704 -6.775 2.474 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.941 -4.724 2.317 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.653 -5.939 1.088 1.00 0.00 H new ATOM 0 HG LEU A 20 0.627 -3.817 1.904 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.196 -2.754 -0.237 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.604 -2.822 0.850 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.469 -3.969 -0.504 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.537 -4.545 -0.142 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.700 -5.797 -0.400 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.370 -5.883 1.020 1.00 0.00 H new ATOM 302 N LYS A 21 3.378 -6.968 4.340 1.00 0.00 N ATOM 303 CA LYS A 21 4.377 -7.892 4.866 1.00 0.00 C ATOM 304 C LYS A 21 3.720 -9.125 5.472 1.00 0.00 C ATOM 305 O LYS A 21 4.300 -10.211 5.475 1.00 0.00 O ATOM 306 CB LYS A 21 5.252 -7.196 5.911 1.00 0.00 C ATOM 307 CG LYS A 21 6.261 -6.213 5.331 1.00 0.00 C ATOM 308 CD LYS A 21 7.105 -5.578 6.424 1.00 0.00 C ATOM 309 CE LYS A 21 8.161 -4.649 5.841 1.00 0.00 C ATOM 310 NZ LYS A 21 8.981 -4.004 6.901 1.00 0.00 N ATOM 0 H LYS A 21 3.357 -6.060 4.805 1.00 0.00 H new ATOM 0 HA LYS A 21 5.005 -8.213 4.035 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.608 -6.666 6.612 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.788 -7.954 6.482 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.909 -6.729 4.622 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.736 -5.435 4.776 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.462 -5.019 7.104 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.589 -6.358 7.012 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.811 -5.213 5.172 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.676 -3.880 5.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.688 -3.380 6.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.365 -3.444 7.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.465 -4.736 7.459 1.00 0.00 H new ATOM 324 N ILE A 22 2.507 -8.952 5.987 1.00 0.00 N ATOM 325 CA ILE A 22 1.764 -10.054 6.586 1.00 0.00 C ATOM 326 C ILE A 22 1.447 -11.130 5.555 1.00 0.00 C ATOM 327 O ILE A 22 1.478 -12.322 5.858 1.00 0.00 O ATOM 328 CB ILE A 22 0.452 -9.568 7.228 1.00 0.00 C ATOM 329 CG1 ILE A 22 0.748 -8.686 8.444 1.00 0.00 C ATOM 330 CG2 ILE A 22 -0.416 -10.752 7.623 1.00 0.00 C ATOM 331 CD1 ILE A 22 -0.461 -7.949 8.972 1.00 0.00 C ATOM 0 H ILE A 22 2.017 -8.057 6.001 1.00 0.00 H new ATOM 0 HA ILE A 22 2.402 -10.477 7.362 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.093 -8.972 6.496 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.160 -9.307 9.240 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.516 -7.960 8.176 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.340 -10.391 8.075 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.652 -11.342 6.737 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.121 -11.373 8.340 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.172 -7.346 9.833 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.861 -7.301 8.192 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.223 -8.668 9.272 1.00 0.00 H new ATOM 343 N TYR A 23 1.141 -10.701 4.335 1.00 0.00 N ATOM 344 CA TYR A 23 0.701 -11.616 3.289 1.00 0.00 C ATOM 345 C TYR A 23 1.886 -12.178 2.514 1.00 0.00 C ATOM 346 O TYR A 23 1.716 -12.982 1.598 1.00 0.00 O ATOM 347 CB TYR A 23 -0.265 -10.913 2.334 1.00 0.00 C ATOM 348 CG TYR A 23 -1.551 -10.456 2.987 1.00 0.00 C ATOM 349 CD1 TYR A 23 -2.594 -11.344 3.199 1.00 0.00 C ATOM 350 CD2 TYR A 23 -1.719 -9.138 3.387 1.00 0.00 C ATOM 351 CE1 TYR A 23 -3.771 -10.934 3.795 1.00 0.00 C ATOM 352 CE2 TYR A 23 -2.890 -8.717 3.985 1.00 0.00 C ATOM 353 CZ TYR A 23 -3.915 -9.618 4.188 1.00 0.00 C ATOM 354 OH TYR A 23 -5.085 -9.204 4.780 1.00 0.00 O ATOM 0 H TYR A 23 1.190 -9.724 4.046 1.00 0.00 H new ATOM 0 HA TYR A 23 0.183 -12.446 3.769 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.236 -10.049 1.897 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.506 -11.590 1.514 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.485 -12.374 2.893 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.920 -8.429 3.228 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.574 -11.639 3.953 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.003 -7.688 4.292 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.022 -8.250 4.997 1.00 0.00 H new ATOM 364 N GLY A 24 3.087 -11.749 2.887 1.00 0.00 N ATOM 365 CA GLY A 24 4.301 -12.189 2.211 1.00 0.00 C ATOM 366 C GLY A 24 4.473 -11.484 0.872 1.00 0.00 C ATOM 367 O GLY A 24 5.038 -12.043 -0.068 1.00 0.00 O ATOM 0 H GLY A 24 3.245 -11.096 3.655 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.166 -11.989 2.844 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.263 -13.267 2.055 1.00 0.00 H new ATOM 371 N ILE A 25 3.983 -10.251 0.790 1.00 0.00 N ATOM 372 CA ILE A 25 4.013 -9.495 -0.456 1.00 0.00 C ATOM 373 C ILE A 25 5.438 -9.112 -0.832 1.00 0.00 C ATOM 374 O ILE A 25 6.218 -8.672 0.013 1.00 0.00 O ATOM 375 CB ILE A 25 3.156 -8.219 -0.364 1.00 0.00 C ATOM 376 CG1 ILE A 25 1.693 -8.577 -0.089 1.00 0.00 C ATOM 377 CG2 ILE A 25 3.278 -7.404 -1.641 1.00 0.00 C ATOM 378 CD1 ILE A 25 1.023 -9.320 -1.223 1.00 0.00 C ATOM 0 H ILE A 25 3.560 -9.754 1.574 1.00 0.00 H new ATOM 0 HA ILE A 25 3.598 -10.144 -1.227 1.00 0.00 H new ATOM 0 HB ILE A 25 3.523 -7.614 0.465 1.00 0.00 H new ATOM 0 HG12 ILE A 25 1.641 -9.187 0.813 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.136 -7.662 0.112 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.666 -6.506 -1.559 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.319 -7.121 -1.794 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.936 -8.000 -2.487 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.010 -9.539 -0.954 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.042 -8.705 -2.122 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.554 -10.253 -1.411 1.00 0.00 H new ATOM 390 N GLY A 26 5.775 -9.283 -2.107 1.00 0.00 N ATOM 391 CA GLY A 26 7.139 -9.069 -2.575 1.00 0.00 C ATOM 392 C GLY A 26 7.519 -7.595 -2.508 1.00 0.00 C ATOM 393 O GLY A 26 6.653 -6.722 -2.450 1.00 0.00 O ATOM 0 H GLY A 26 5.120 -9.570 -2.835 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.830 -9.654 -1.968 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.235 -9.426 -3.600 1.00 0.00 H new ATOM 397 N GLU A 27 8.821 -7.325 -2.517 1.00 0.00 N ATOM 398 CA GLU A 27 9.320 -5.962 -2.372 1.00 0.00 C ATOM 399 C GLU A 27 8.904 -5.093 -3.551 1.00 0.00 C ATOM 400 O GLU A 27 8.693 -3.889 -3.404 1.00 0.00 O ATOM 401 CB GLU A 27 10.844 -5.963 -2.232 1.00 0.00 C ATOM 402 CG GLU A 27 11.353 -6.518 -0.908 1.00 0.00 C ATOM 403 CD GLU A 27 12.855 -6.582 -0.885 1.00 0.00 C ATOM 404 OE1 GLU A 27 13.459 -6.276 -1.885 1.00 0.00 O ATOM 405 OE2 GLU A 27 13.403 -6.826 0.164 1.00 0.00 O ATOM 0 H GLU A 27 9.549 -8.032 -2.623 1.00 0.00 H new ATOM 0 HA GLU A 27 8.880 -5.541 -1.468 1.00 0.00 H new ATOM 0 HB2 GLU A 27 11.271 -6.549 -3.046 1.00 0.00 H new ATOM 0 HB3 GLU A 27 11.208 -4.942 -2.348 1.00 0.00 H new ATOM 0 HG2 GLU A 27 11.001 -5.891 -0.089 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.942 -7.514 -0.746 1.00 0.00 H new ATOM 412 N HIS A 28 8.786 -5.711 -4.722 1.00 0.00 N ATOM 413 CA HIS A 28 8.333 -5.008 -5.917 1.00 0.00 C ATOM 414 C HIS A 28 7.018 -4.283 -5.663 1.00 0.00 C ATOM 415 O HIS A 28 6.837 -3.140 -6.083 1.00 0.00 O ATOM 416 CB HIS A 28 8.176 -5.981 -7.090 1.00 0.00 C ATOM 417 CG HIS A 28 7.620 -5.347 -8.327 1.00 0.00 C ATOM 418 ND1 HIS A 28 8.384 -4.566 -9.169 1.00 0.00 N ATOM 419 CD2 HIS A 28 6.378 -5.375 -8.863 1.00 0.00 C ATOM 420 CE1 HIS A 28 7.634 -4.144 -10.172 1.00 0.00 C ATOM 421 NE2 HIS A 28 6.414 -4.621 -10.009 1.00 0.00 N ATOM 0 H HIS A 28 8.998 -6.698 -4.869 1.00 0.00 H new ATOM 0 HA HIS A 28 9.091 -4.267 -6.172 1.00 0.00 H new ATOM 0 HB2 HIS A 28 9.148 -6.417 -7.321 1.00 0.00 H new ATOM 0 HB3 HIS A 28 7.523 -6.799 -6.787 1.00 0.00 H new ATOM 0 HD2 HIS A 28 5.519 -5.894 -8.464 1.00 0.00 H new ATOM 0 HE1 HIS A 28 7.963 -3.516 -10.986 1.00 0.00 H new ATOM 0 HE2 HIS A 28 5.625 -4.456 -10.634 1.00 0.00 H new ATOM 428 N TYR A 29 6.102 -4.952 -4.972 1.00 0.00 N ATOM 429 CA TYR A 29 4.768 -4.409 -4.741 1.00 0.00 C ATOM 430 C TYR A 29 4.738 -3.537 -3.492 1.00 0.00 C ATOM 431 O TYR A 29 3.897 -2.647 -3.365 1.00 0.00 O ATOM 432 CB TYR A 29 3.745 -5.540 -4.616 1.00 0.00 C ATOM 433 CG TYR A 29 3.558 -6.341 -5.886 1.00 0.00 C ATOM 434 CD1 TYR A 29 4.355 -7.444 -6.156 1.00 0.00 C ATOM 435 CD2 TYR A 29 2.584 -5.992 -6.810 1.00 0.00 C ATOM 436 CE1 TYR A 29 4.189 -8.179 -7.315 1.00 0.00 C ATOM 437 CE2 TYR A 29 2.409 -6.720 -7.971 1.00 0.00 C ATOM 438 CZ TYR A 29 3.214 -7.812 -8.220 1.00 0.00 C ATOM 439 OH TYR A 29 3.043 -8.541 -9.375 1.00 0.00 O ATOM 0 H TYR A 29 6.259 -5.872 -4.561 1.00 0.00 H new ATOM 0 HA TYR A 29 4.507 -3.788 -5.598 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.057 -6.212 -3.817 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.785 -5.117 -4.320 1.00 0.00 H new ATOM 0 HD1 TYR A 29 5.118 -7.733 -5.449 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.952 -5.137 -6.619 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.818 -9.035 -7.511 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.646 -6.436 -8.680 1.00 0.00 H new ATOM 0 HH TYR A 29 2.315 -8.151 -9.903 1.00 0.00 H new ATOM 449 N ILE A 30 5.661 -3.798 -2.573 1.00 0.00 N ATOM 450 CA ILE A 30 5.880 -2.911 -1.435 1.00 0.00 C ATOM 451 C ILE A 30 6.399 -1.552 -1.888 1.00 0.00 C ATOM 452 O ILE A 30 6.054 -0.522 -1.310 1.00 0.00 O ATOM 453 CB ILE A 30 6.872 -3.520 -0.428 1.00 0.00 C ATOM 454 CG1 ILE A 30 6.238 -4.713 0.292 1.00 0.00 C ATOM 455 CG2 ILE A 30 7.325 -2.469 0.574 1.00 0.00 C ATOM 456 CD1 ILE A 30 7.216 -5.523 1.112 1.00 0.00 C ATOM 0 H ILE A 30 6.270 -4.616 -2.593 1.00 0.00 H new ATOM 0 HA ILE A 30 4.914 -2.782 -0.946 1.00 0.00 H new ATOM 0 HB ILE A 30 7.747 -3.873 -0.974 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.444 -4.351 0.945 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.771 -5.365 -0.447 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.026 -2.916 1.279 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.814 -1.650 0.046 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.460 -2.086 1.116 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.692 -6.350 1.591 1.00 0.00 H new ATOM 0 HD12 ILE A 30 7.997 -5.917 0.462 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.665 -4.887 1.875 1.00 0.00 H new ATOM 468 N LYS A 31 7.230 -1.558 -2.924 1.00 0.00 N ATOM 469 CA LYS A 31 7.781 -0.324 -3.471 1.00 0.00 C ATOM 470 C LYS A 31 6.689 0.544 -4.082 1.00 0.00 C ATOM 471 O LYS A 31 6.791 1.771 -4.094 1.00 0.00 O ATOM 472 CB LYS A 31 8.854 -0.633 -4.517 1.00 0.00 C ATOM 473 CG LYS A 31 10.174 -1.123 -3.938 1.00 0.00 C ATOM 474 CD LYS A 31 11.166 -1.470 -5.038 1.00 0.00 C ATOM 475 CE LYS A 31 12.483 -1.968 -4.460 1.00 0.00 C ATOM 476 NZ LYS A 31 13.461 -2.318 -5.526 1.00 0.00 N ATOM 0 H LYS A 31 7.537 -2.405 -3.402 1.00 0.00 H new ATOM 0 HA LYS A 31 8.237 0.230 -2.650 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.469 -1.388 -5.202 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.040 0.266 -5.105 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.598 -0.354 -3.292 1.00 0.00 H new ATOM 0 HG3 LYS A 31 9.997 -2.000 -3.315 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.739 -2.235 -5.687 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.347 -0.591 -5.657 1.00 0.00 H new ATOM 0 HE2 LYS A 31 12.909 -1.200 -3.814 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.298 -2.842 -3.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 14.344 -2.653 -5.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.065 -3.069 -6.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.658 -1.478 -6.106 1.00 0.00 H new ATOM 490 N LEU A 32 5.643 -0.100 -4.589 1.00 0.00 N ATOM 491 CA LEU A 32 4.499 0.614 -5.145 1.00 0.00 C ATOM 492 C LEU A 32 3.884 1.555 -4.116 1.00 0.00 C ATOM 493 O LEU A 32 3.541 2.694 -4.430 1.00 0.00 O ATOM 494 CB LEU A 32 3.450 -0.381 -5.653 1.00 0.00 C ATOM 495 CG LEU A 32 3.876 -1.218 -6.866 1.00 0.00 C ATOM 496 CD1 LEU A 32 2.808 -2.254 -7.188 1.00 0.00 C ATOM 497 CD2 LEU A 32 4.116 -0.302 -8.057 1.00 0.00 C ATOM 0 H LEU A 32 5.564 -1.116 -4.626 1.00 0.00 H new ATOM 0 HA LEU A 32 4.850 1.216 -5.983 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.190 -1.057 -4.839 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.546 0.170 -5.911 1.00 0.00 H new ATOM 0 HG LEU A 32 4.802 -1.745 -6.636 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.120 -2.843 -8.051 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.669 -2.912 -6.330 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.868 -1.750 -7.414 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.419 -0.897 -8.919 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.198 0.237 -8.292 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.903 0.412 -7.814 1.00 0.00 H new ATOM 509 N ILE A 33 3.747 1.071 -2.886 1.00 0.00 N ATOM 510 CA ILE A 33 3.268 1.898 -1.786 1.00 0.00 C ATOM 511 C ILE A 33 4.258 3.008 -1.459 1.00 0.00 C ATOM 512 O ILE A 33 3.866 4.138 -1.173 1.00 0.00 O ATOM 513 CB ILE A 33 3.011 1.061 -0.520 1.00 0.00 C ATOM 514 CG1 ILE A 33 1.907 0.032 -0.774 1.00 0.00 C ATOM 515 CG2 ILE A 33 2.645 1.963 0.649 1.00 0.00 C ATOM 516 CD1 ILE A 33 0.557 0.645 -1.066 1.00 0.00 C ATOM 0 H ILE A 33 3.962 0.108 -2.626 1.00 0.00 H new ATOM 0 HA ILE A 33 2.327 2.341 -2.113 1.00 0.00 H new ATOM 0 HB ILE A 33 3.926 0.526 -0.267 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.198 -0.600 -1.613 1.00 0.00 H new ATOM 0 HG13 ILE A 33 1.820 -0.617 0.098 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.467 1.355 1.536 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.463 2.657 0.843 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.743 2.525 0.407 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -0.173 -0.146 -1.235 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.243 1.254 -0.218 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.626 1.271 -1.956 1.00 0.00 H new ATOM 528 N GLU A 34 5.544 2.678 -1.503 1.00 0.00 N ATOM 529 CA GLU A 34 6.593 3.637 -1.179 1.00 0.00 C ATOM 530 C GLU A 34 6.602 4.798 -2.165 1.00 0.00 C ATOM 531 O GLU A 34 7.062 5.894 -1.846 1.00 0.00 O ATOM 532 CB GLU A 34 7.961 2.952 -1.162 1.00 0.00 C ATOM 533 CG GLU A 34 8.174 2.003 0.009 1.00 0.00 C ATOM 534 CD GLU A 34 9.518 1.335 -0.066 1.00 0.00 C ATOM 535 OE1 GLU A 34 10.214 1.550 -1.030 1.00 0.00 O ATOM 536 OE2 GLU A 34 9.898 0.699 0.888 1.00 0.00 O ATOM 0 H GLU A 34 5.885 1.752 -1.760 1.00 0.00 H new ATOM 0 HA GLU A 34 6.384 4.034 -0.186 1.00 0.00 H new ATOM 0 HB2 GLU A 34 8.088 2.397 -2.092 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.737 3.717 -1.140 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.091 2.554 0.946 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.389 1.246 0.014 1.00 0.00 H new ATOM 543 N LYS A 35 6.090 4.551 -3.366 1.00 0.00 N ATOM 544 CA LYS A 35 6.052 5.570 -4.408 1.00 0.00 C ATOM 545 C LYS A 35 4.717 6.303 -4.413 1.00 0.00 C ATOM 546 O LYS A 35 4.458 7.134 -5.284 1.00 0.00 O ATOM 547 CB LYS A 35 6.314 4.945 -5.780 1.00 0.00 C ATOM 548 CG LYS A 35 7.713 4.368 -5.951 1.00 0.00 C ATOM 549 CD LYS A 35 7.906 3.793 -7.347 1.00 0.00 C ATOM 550 CE LYS A 35 9.280 3.155 -7.498 1.00 0.00 C ATOM 551 NZ LYS A 35 9.495 2.616 -8.868 1.00 0.00 N ATOM 0 H LYS A 35 5.695 3.652 -3.642 1.00 0.00 H new ATOM 0 HA LYS A 35 6.838 6.294 -4.194 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.584 4.154 -5.951 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.150 5.701 -6.548 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.454 5.146 -5.770 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.881 3.589 -5.208 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.134 3.050 -7.546 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.786 4.584 -8.088 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.050 3.894 -7.274 1.00 0.00 H new ATOM 0 HE3 LYS A 35 9.389 2.351 -6.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.442 2.190 -8.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.776 1.893 -9.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.417 3.388 -9.561 1.00 0.00 H new ATOM 565 N ALA A 36 3.873 5.992 -3.435 1.00 0.00 N ATOM 566 CA ALA A 36 2.568 6.631 -3.318 1.00 0.00 C ATOM 567 C ALA A 36 2.704 8.093 -2.914 1.00 0.00 C ATOM 568 O ALA A 36 3.599 8.455 -2.150 1.00 0.00 O ATOM 569 CB ALA A 36 1.700 5.881 -2.318 1.00 0.00 C ATOM 0 H ALA A 36 4.070 5.301 -2.711 1.00 0.00 H new ATOM 0 HA ALA A 36 2.087 6.598 -4.296 1.00 0.00 H new ATOM 0 HB1 ALA A 36 0.729 6.370 -2.241 1.00 0.00 H new ATOM 0 HB2 ALA A 36 1.564 4.853 -2.654 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.185 5.883 -1.342 1.00 0.00 H new ATOM 575 N LYS A 37 1.812 8.930 -3.432 1.00 0.00 N ATOM 576 CA LYS A 37 1.823 10.353 -3.116 1.00 0.00 C ATOM 577 C LYS A 37 0.546 10.769 -2.398 1.00 0.00 C ATOM 578 O LYS A 37 0.484 11.836 -1.789 1.00 0.00 O ATOM 579 CB LYS A 37 2.004 11.183 -4.389 1.00 0.00 C ATOM 580 CG LYS A 37 3.323 10.944 -5.112 1.00 0.00 C ATOM 581 CD LYS A 37 3.426 11.794 -6.370 1.00 0.00 C ATOM 582 CE LYS A 37 4.727 11.531 -7.113 1.00 0.00 C ATOM 583 NZ LYS A 37 4.819 12.317 -8.373 1.00 0.00 N ATOM 0 H LYS A 37 1.071 8.647 -4.073 1.00 0.00 H new ATOM 0 HA LYS A 37 2.665 10.539 -2.449 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.184 10.962 -5.072 1.00 0.00 H new ATOM 0 HB3 LYS A 37 1.930 12.240 -4.133 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.153 11.176 -4.445 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.410 9.890 -5.375 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.582 11.580 -7.025 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.364 12.849 -6.104 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.569 11.780 -6.468 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.805 10.468 -7.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 5.720 12.108 -8.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 4.030 12.061 -9.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.771 13.332 -8.153 1.00 0.00 H new ATOM 597 N GLN A 38 -0.473 9.919 -2.474 1.00 0.00 N ATOM 598 CA GLN A 38 -1.750 10.193 -1.827 1.00 0.00 C ATOM 599 C GLN A 38 -2.207 9.008 -0.986 1.00 0.00 C ATOM 600 O GLN A 38 -1.895 7.858 -1.294 1.00 0.00 O ATOM 601 CB GLN A 38 -2.819 10.528 -2.870 1.00 0.00 C ATOM 602 CG GLN A 38 -2.517 11.768 -3.696 1.00 0.00 C ATOM 603 CD GLN A 38 -3.629 12.098 -4.673 1.00 0.00 C ATOM 604 OE1 GLN A 38 -4.594 11.341 -4.816 1.00 0.00 O ATOM 605 NE2 GLN A 38 -3.500 13.230 -5.355 1.00 0.00 N ATOM 0 H GLN A 38 -0.438 9.033 -2.978 1.00 0.00 H new ATOM 0 HA GLN A 38 -1.610 11.051 -1.169 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -2.935 9.677 -3.541 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -3.774 10.666 -2.363 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -2.360 12.616 -3.029 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.588 11.618 -4.245 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.686 13.826 -5.205 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.215 13.504 -6.029 1.00 0.00 H new ATOM 614 N VAL A 39 -2.947 9.296 0.079 1.00 0.00 N ATOM 615 CA VAL A 39 -3.503 8.252 0.931 1.00 0.00 C ATOM 616 C VAL A 39 -4.508 7.397 0.170 1.00 0.00 C ATOM 617 O VAL A 39 -4.552 6.178 0.334 1.00 0.00 O ATOM 618 CB VAL A 39 -4.187 8.843 2.178 1.00 0.00 C ATOM 619 CG1 VAL A 39 -4.925 7.757 2.946 1.00 0.00 C ATOM 620 CG2 VAL A 39 -3.164 9.525 3.074 1.00 0.00 C ATOM 0 H VAL A 39 -3.176 10.246 0.373 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.667 7.629 1.249 1.00 0.00 H new ATOM 0 HB VAL A 39 -4.912 9.589 1.852 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.402 8.193 3.824 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.684 7.310 2.305 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.218 6.989 3.261 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -3.665 9.937 3.950 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.416 8.798 3.392 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.677 10.329 2.523 1.00 0.00 H new ATOM 630 N ALA A 40 -5.316 8.044 -0.663 1.00 0.00 N ATOM 631 CA ALA A 40 -6.246 7.335 -1.534 1.00 0.00 C ATOM 632 C ALA A 40 -5.508 6.401 -2.483 1.00 0.00 C ATOM 633 O ALA A 40 -5.970 5.296 -2.767 1.00 0.00 O ATOM 634 CB ALA A 40 -7.099 8.324 -2.316 1.00 0.00 C ATOM 0 H ALA A 40 -5.346 9.060 -0.753 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.899 6.728 -0.907 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -7.788 7.779 -2.962 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -7.666 8.944 -1.622 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.455 8.958 -2.926 1.00 0.00 H new ATOM 640 N ALA A 41 -4.357 6.850 -2.972 1.00 0.00 N ATOM 641 CA ALA A 41 -3.521 6.030 -3.840 1.00 0.00 C ATOM 642 C ALA A 41 -2.988 4.810 -3.099 1.00 0.00 C ATOM 643 O ALA A 41 -2.930 3.712 -3.653 1.00 0.00 O ATOM 644 CB ALA A 41 -2.372 6.855 -4.404 1.00 0.00 C ATOM 0 H ALA A 41 -3.982 7.779 -2.781 1.00 0.00 H new ATOM 0 HA ALA A 41 -4.138 5.677 -4.667 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -1.757 6.228 -5.050 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.772 7.689 -4.981 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.764 7.239 -3.585 1.00 0.00 H new ATOM 650 N VAL A 42 -2.600 5.009 -1.844 1.00 0.00 N ATOM 651 CA VAL A 42 -2.144 3.912 -1.000 1.00 0.00 C ATOM 652 C VAL A 42 -3.214 2.835 -0.870 1.00 0.00 C ATOM 653 O VAL A 42 -2.925 1.643 -0.978 1.00 0.00 O ATOM 654 CB VAL A 42 -1.752 4.405 0.406 1.00 0.00 C ATOM 655 CG1 VAL A 42 -1.516 3.226 1.337 1.00 0.00 C ATOM 656 CG2 VAL A 42 -0.512 5.284 0.336 1.00 0.00 C ATOM 0 H VAL A 42 -2.592 5.922 -1.389 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.264 3.489 -1.484 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.574 5.000 0.804 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.240 3.593 2.326 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.428 2.633 1.411 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.711 2.606 0.942 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.249 5.623 1.338 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.316 4.712 -0.082 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.713 6.147 -0.298 1.00 0.00 H new ATOM 666 N GLU A 43 -4.450 3.263 -0.638 1.00 0.00 N ATOM 667 CA GLU A 43 -5.559 2.334 -0.450 1.00 0.00 C ATOM 668 C GLU A 43 -5.965 1.687 -1.767 1.00 0.00 C ATOM 669 O GLU A 43 -6.460 0.560 -1.790 1.00 0.00 O ATOM 670 CB GLU A 43 -6.757 3.051 0.176 1.00 0.00 C ATOM 671 CG GLU A 43 -6.570 3.430 1.639 1.00 0.00 C ATOM 672 CD GLU A 43 -7.806 4.078 2.198 1.00 0.00 C ATOM 673 OE1 GLU A 43 -8.727 4.300 1.449 1.00 0.00 O ATOM 674 OE2 GLU A 43 -7.874 4.248 3.393 1.00 0.00 O ATOM 0 H GLU A 43 -4.710 4.247 -0.576 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.224 1.547 0.226 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.964 3.955 -0.397 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.634 2.410 0.089 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.329 2.539 2.220 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.725 4.111 1.735 1.00 0.00 H new ATOM 681 N ASP A 44 -5.754 2.407 -2.864 1.00 0.00 N ATOM 682 CA ASP A 44 -5.969 1.855 -4.196 1.00 0.00 C ATOM 683 C ASP A 44 -4.900 0.828 -4.546 1.00 0.00 C ATOM 684 O ASP A 44 -5.176 -0.167 -5.216 1.00 0.00 O ATOM 685 CB ASP A 44 -5.988 2.971 -5.244 1.00 0.00 C ATOM 686 CG ASP A 44 -7.253 3.819 -5.237 1.00 0.00 C ATOM 687 OD1 ASP A 44 -8.208 3.420 -4.613 1.00 0.00 O ATOM 688 OD2 ASP A 44 -7.206 4.924 -5.719 1.00 0.00 O ATOM 0 H ASP A 44 -5.434 3.375 -2.856 1.00 0.00 H new ATOM 0 HA ASP A 44 -6.937 1.354 -4.195 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -5.128 3.621 -5.080 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -5.868 2.527 -6.232 1.00 0.00 H new ATOM 693 N LEU A 45 -3.677 1.076 -4.089 1.00 0.00 N ATOM 694 CA LEU A 45 -2.551 0.205 -4.403 1.00 0.00 C ATOM 695 C LEU A 45 -2.679 -1.138 -3.696 1.00 0.00 C ATOM 696 O LEU A 45 -2.512 -2.192 -4.310 1.00 0.00 O ATOM 697 CB LEU A 45 -1.231 0.887 -4.019 1.00 0.00 C ATOM 698 CG LEU A 45 -0.770 1.998 -4.969 1.00 0.00 C ATOM 699 CD1 LEU A 45 0.352 2.803 -4.325 1.00 0.00 C ATOM 700 CD2 LEU A 45 -0.308 1.387 -6.283 1.00 0.00 C ATOM 0 H LEU A 45 -3.441 1.874 -3.499 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.555 0.020 -5.477 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -1.335 1.307 -3.018 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.450 0.128 -3.967 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.603 2.672 -5.170 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.673 3.590 -5.007 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -0.007 3.250 -3.398 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.194 2.145 -4.108 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.019 2.179 -6.957 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.521 0.704 -6.095 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.133 0.840 -6.740 1.00 0.00 H new ATOM 712 N LYS A 46 -2.976 -1.094 -2.402 1.00 0.00 N ATOM 713 CA LYS A 46 -3.076 -2.306 -1.597 1.00 0.00 C ATOM 714 C LYS A 46 -4.097 -3.273 -2.183 1.00 0.00 C ATOM 715 O LYS A 46 -3.943 -4.490 -2.080 1.00 0.00 O ATOM 716 CB LYS A 46 -3.447 -1.961 -0.153 1.00 0.00 C ATOM 717 CG LYS A 46 -4.853 -1.400 0.018 1.00 0.00 C ATOM 718 CD LYS A 46 -5.220 -1.267 1.488 1.00 0.00 C ATOM 719 CE LYS A 46 -6.591 -0.630 1.662 1.00 0.00 C ATOM 720 NZ LYS A 46 -7.028 -0.631 3.084 1.00 0.00 N ATOM 0 H LYS A 46 -3.152 -0.231 -1.887 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.101 -2.793 -1.605 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.350 -2.858 0.459 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -2.730 -1.235 0.230 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.919 -0.425 -0.465 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.570 -2.052 -0.481 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.212 -2.251 1.957 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -4.469 -0.664 1.999 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.565 0.395 1.291 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -7.321 -1.169 1.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.966 -0.189 3.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.078 -1.610 3.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -6.346 -0.095 3.657 1.00 0.00 H new ATOM 734 N ASP A 47 -5.139 -2.724 -2.799 1.00 0.00 N ATOM 735 CA ASP A 47 -6.176 -3.538 -3.421 1.00 0.00 C ATOM 736 C ASP A 47 -5.654 -4.238 -4.668 1.00 0.00 C ATOM 737 O ASP A 47 -5.873 -5.435 -4.858 1.00 0.00 O ATOM 738 CB ASP A 47 -7.394 -2.678 -3.771 1.00 0.00 C ATOM 739 CG ASP A 47 -8.215 -2.232 -2.569 1.00 0.00 C ATOM 740 OD1 ASP A 47 -8.002 -2.754 -1.501 1.00 0.00 O ATOM 741 OD2 ASP A 47 -8.934 -1.269 -2.692 1.00 0.00 O ATOM 0 H ASP A 47 -5.287 -1.718 -2.881 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.476 -4.301 -2.703 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.056 -1.795 -4.313 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.038 -3.240 -4.447 1.00 0.00 H new ATOM 746 N GLU A 48 -4.961 -3.486 -5.517 1.00 0.00 N ATOM 747 CA GLU A 48 -4.419 -4.029 -6.755 1.00 0.00 C ATOM 748 C GLU A 48 -3.285 -5.008 -6.478 1.00 0.00 C ATOM 749 O GLU A 48 -3.091 -5.974 -7.217 1.00 0.00 O ATOM 750 CB GLU A 48 -3.929 -2.901 -7.667 1.00 0.00 C ATOM 751 CG GLU A 48 -5.038 -2.045 -8.259 1.00 0.00 C ATOM 752 CD GLU A 48 -4.479 -0.919 -9.083 1.00 0.00 C ATOM 753 OE1 GLU A 48 -3.279 -0.789 -9.140 1.00 0.00 O ATOM 754 OE2 GLU A 48 -5.242 -0.258 -9.746 1.00 0.00 O ATOM 0 H GLU A 48 -4.762 -2.497 -5.369 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.220 -4.569 -7.260 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.254 -2.259 -7.100 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.348 -3.335 -8.481 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -5.687 -2.664 -8.878 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.655 -1.640 -7.457 1.00 0.00 H new ATOM 761 N ILE A 49 -2.538 -4.754 -5.409 1.00 0.00 N ATOM 762 CA ILE A 49 -1.444 -5.631 -5.013 1.00 0.00 C ATOM 763 C ILE A 49 -1.964 -6.982 -4.537 1.00 0.00 C ATOM 764 O ILE A 49 -1.533 -8.028 -5.020 1.00 0.00 O ATOM 765 CB ILE A 49 -0.589 -5.000 -3.898 1.00 0.00 C ATOM 766 CG1 ILE A 49 0.173 -3.784 -4.433 1.00 0.00 C ATOM 767 CG2 ILE A 49 0.375 -6.025 -3.321 1.00 0.00 C ATOM 768 CD1 ILE A 49 0.775 -2.917 -3.352 1.00 0.00 C ATOM 0 H ILE A 49 -2.671 -3.946 -4.801 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.823 -5.776 -5.897 1.00 0.00 H new ATOM 0 HB ILE A 49 -1.252 -4.667 -3.100 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.968 -4.128 -5.095 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.504 -3.179 -5.036 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.971 -5.562 -2.535 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.188 -6.860 -2.905 1.00 0.00 H new ATOM 0 HG23 ILE A 49 1.034 -6.389 -4.109 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.298 -2.077 -3.809 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -0.017 -2.542 -2.703 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.479 -3.506 -2.763 1.00 0.00 H new ATOM 780 N LEU A 50 -2.893 -6.951 -3.588 1.00 0.00 N ATOM 781 CA LEU A 50 -3.473 -8.173 -3.044 1.00 0.00 C ATOM 782 C LEU A 50 -4.285 -8.915 -4.097 1.00 0.00 C ATOM 783 O LEU A 50 -4.370 -10.142 -4.078 1.00 0.00 O ATOM 784 CB LEU A 50 -4.348 -7.848 -1.826 1.00 0.00 C ATOM 785 CG LEU A 50 -3.585 -7.374 -0.582 1.00 0.00 C ATOM 786 CD1 LEU A 50 -4.567 -6.937 0.496 1.00 0.00 C ATOM 787 CD2 LEU A 50 -2.691 -8.496 -0.075 1.00 0.00 C ATOM 0 H LEU A 50 -3.261 -6.092 -3.179 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.657 -8.824 -2.731 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -5.065 -7.077 -2.109 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.922 -8.736 -1.564 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.960 -6.519 -0.842 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -4.017 -6.602 1.375 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -5.181 -6.119 0.119 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -5.207 -7.776 0.767 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -2.149 -8.159 0.809 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.303 -9.361 0.183 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -1.979 -8.774 -0.853 1.00 0.00 H new