USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 317 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 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -179:sc= 0.864 (180deg=0.864) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc=-0.00718 K(o=-0.0072,f=-1.1) USER MOD Single : A 35 SER OG : rot 180:sc=0.000425 USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 40 MET CE :methyl -129:sc= -1.1 (180deg=-2.59!) USER MOD Single : A 41 LYS NZ :NH3+ -129:sc= 0.0149 (180deg=0) USER MOD Single : A 42 MET CE :methyl 158:sc= -0.097 (180deg=-0.409) USER MOD Single : A 45 ASN : amide:sc= -0.03 K(o=-0.03,f=-1.2!) USER MOD Single : A 49 TYR OH : rot 180:sc= -0.0343 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 105 N ALA A 17 3.958 2.660 -4.419 1.00 49.53 N ATOM 106 CA ALA A 17 3.398 1.594 -5.241 1.00 50.07 C ATOM 107 C ALA A 17 4.335 1.229 -6.384 1.00 50.51 C ATOM 108 O ALA A 17 4.558 0.051 -6.665 1.00 49.49 O ATOM 109 CB ALA A 17 2.034 2.004 -5.780 1.00 49.73 C ATOM 0 HA ALA A 17 3.277 0.711 -4.613 1.00 50.07 H new ATOM 0 HB1 ALA A 17 1.628 1.199 -6.392 1.00 49.73 H new ATOM 0 HB2 ALA A 17 1.359 2.204 -4.948 1.00 49.73 H new ATOM 0 HB3 ALA A 17 2.138 2.904 -6.387 1.00 49.73 H new ATOM 115 N LYS A 18 4.885 2.245 -7.041 1.00 49.53 N ATOM 116 CA LYS A 18 5.819 2.032 -8.139 1.00 50.07 C ATOM 117 C LYS A 18 7.098 1.360 -7.652 1.00 50.51 C ATOM 118 O LYS A 18 7.687 0.543 -8.357 1.00 49.49 O ATOM 119 CB LYS A 18 6.151 3.358 -8.825 1.00 49.82 C ATOM 120 CG LYS A 18 5.023 3.927 -9.674 1.00 49.82 C ATOM 121 CD LYS A 18 5.407 5.270 -10.278 1.00 49.82 C ATOM 122 CE LYS A 18 4.266 5.855 -11.097 1.00 50.21 C ATOM 123 NZ LYS A 18 4.621 7.180 -11.677 1.00 49.70 N ATOM 0 H LYS A 18 4.699 3.226 -6.831 1.00 49.53 H new ATOM 0 HA LYS A 18 5.339 1.371 -8.861 1.00 50.07 H new ATOM 0 HB2 LYS A 18 6.420 4.090 -8.063 1.00 49.82 H new ATOM 0 HB3 LYS A 18 7.029 3.217 -9.456 1.00 49.82 H new ATOM 0 HG2 LYS A 18 4.775 3.225 -10.471 1.00 49.82 H new ATOM 0 HG3 LYS A 18 4.128 4.044 -9.062 1.00 49.82 H new ATOM 0 HD2 LYS A 18 5.680 5.964 -9.483 1.00 49.82 H new ATOM 0 HD3 LYS A 18 6.286 5.148 -10.911 1.00 49.82 H new ATOM 0 HE2 LYS A 18 4.005 5.166 -11.900 1.00 50.21 H new ATOM 0 HE3 LYS A 18 3.383 5.959 -10.467 1.00 50.21 H new ATOM 0 HZ1 LYS A 18 3.817 7.545 -12.227 1.00 49.70 H new ATOM 0 HZ2 LYS A 18 4.846 7.846 -10.910 1.00 49.70 H new ATOM 0 HZ3 LYS A 18 5.448 7.076 -12.299 1.00 49.70 H new ATOM 137 N GLN A 19 7.519 1.711 -6.441 1.00 49.53 N ATOM 138 CA GLN A 19 8.706 1.113 -5.841 1.00 50.07 C ATOM 139 C GLN A 19 8.510 -0.378 -5.601 1.00 50.51 C ATOM 140 O GLN A 19 9.394 -1.185 -5.892 1.00 49.49 O ATOM 141 CB GLN A 19 9.048 1.809 -4.521 1.00 49.82 C ATOM 142 CG GLN A 19 9.662 3.188 -4.685 1.00 49.82 C ATOM 143 CD GLN A 19 9.802 3.920 -3.363 1.00 50.55 C ATOM 144 OE1 GLN A 19 9.375 3.426 -2.315 1.00 49.45 O ATOM 145 NE2 GLN A 19 10.398 5.106 -3.405 1.00 49.38 N ATOM 0 H GLN A 19 7.056 2.406 -5.856 1.00 49.53 H new ATOM 0 HA GLN A 19 9.532 1.244 -6.540 1.00 50.07 H new ATOM 0 HB2 GLN A 19 8.140 1.896 -3.924 1.00 49.82 H new ATOM 0 HB3 GLN A 19 9.739 1.180 -3.960 1.00 49.82 H new ATOM 0 HG2 GLN A 19 10.643 3.093 -5.150 1.00 49.82 H new ATOM 0 HG3 GLN A 19 9.045 3.780 -5.361 1.00 49.82 H new ATOM 0 HE21 GLN A 19 10.736 5.476 -4.294 1.00 49.38 H new ATOM 0 HE22 GLN A 19 10.518 5.647 -2.549 1.00 49.38 H new ATOM 154 N ALA A 20 7.347 -0.739 -5.068 1.00 49.53 N ATOM 155 CA ALA A 20 7.003 -2.141 -4.860 1.00 50.07 C ATOM 156 C ALA A 20 6.949 -2.897 -6.181 1.00 50.51 C ATOM 157 O ALA A 20 7.385 -4.045 -6.268 1.00 49.49 O ATOM 158 CB ALA A 20 5.675 -2.256 -4.125 1.00 49.73 C ATOM 0 H ALA A 20 6.627 -0.080 -4.772 1.00 49.53 H new ATOM 0 HA ALA A 20 7.783 -2.593 -4.248 1.00 50.07 H new ATOM 0 HB1 ALA A 20 5.431 -3.308 -3.977 1.00 49.73 H new ATOM 0 HB2 ALA A 20 5.751 -1.761 -3.157 1.00 49.73 H new ATOM 0 HB3 ALA A 20 4.891 -1.781 -4.714 1.00 49.73 H new ATOM 164 N PHE A 21 6.411 -2.247 -7.207 1.00 49.53 N ATOM 165 CA PHE A 21 6.351 -2.835 -8.540 1.00 50.07 C ATOM 166 C PHE A 21 7.746 -3.140 -9.070 1.00 50.51 C ATOM 167 O PHE A 21 7.998 -4.225 -9.595 1.00 49.49 O ATOM 168 CB PHE A 21 5.614 -1.903 -9.504 1.00 49.82 C ATOM 169 CG PHE A 21 4.136 -1.814 -9.248 1.00 50.00 C ATOM 170 CD1 PHE A 21 3.482 -2.800 -8.526 1.00 49.88 C ATOM 171 CD2 PHE A 21 3.398 -0.742 -9.729 1.00 49.88 C ATOM 172 CE1 PHE A 21 2.122 -2.718 -8.291 1.00 49.88 C ATOM 173 CE2 PHE A 21 2.040 -0.658 -9.494 1.00 49.88 C ATOM 174 CZ PHE A 21 1.400 -1.648 -8.775 1.00 49.88 C ATOM 0 H PHE A 21 6.010 -1.312 -7.141 1.00 49.53 H new ATOM 0 HA PHE A 21 5.802 -3.774 -8.466 1.00 50.07 H new ATOM 0 HB2 PHE A 21 6.047 -0.905 -9.432 1.00 49.82 H new ATOM 0 HB3 PHE A 21 5.777 -2.249 -10.525 1.00 49.82 H new ATOM 0 HD1 PHE A 21 4.041 -3.641 -8.143 1.00 49.88 H new ATOM 0 HD2 PHE A 21 3.891 0.035 -10.294 1.00 49.88 H new ATOM 0 HE1 PHE A 21 1.625 -3.493 -7.727 1.00 49.88 H new ATOM 0 HE2 PHE A 21 1.478 0.183 -9.873 1.00 49.88 H new ATOM 0 HZ PHE A 21 0.337 -1.584 -8.592 1.00 49.88 H new ATOM 184 N LYS A 22 8.650 -2.176 -8.932 1.00 49.53 N ATOM 185 CA LYS A 22 10.021 -2.339 -9.399 1.00 50.07 C ATOM 186 C LYS A 22 10.716 -3.488 -8.681 1.00 50.51 C ATOM 187 O LYS A 22 11.457 -4.258 -9.292 1.00 49.49 O ATOM 188 CB LYS A 22 10.811 -1.042 -9.205 1.00 49.82 C ATOM 189 CG LYS A 22 10.414 0.083 -10.151 1.00 49.82 C ATOM 190 CD LYS A 22 11.208 1.350 -9.866 1.00 49.82 C ATOM 191 CE LYS A 22 10.780 2.488 -10.780 1.00 50.21 C ATOM 192 NZ LYS A 22 11.535 3.740 -10.500 1.00 49.70 N ATOM 0 H LYS A 22 8.457 -1.272 -8.500 1.00 49.53 H new ATOM 0 HA LYS A 22 9.984 -2.576 -10.462 1.00 50.07 H new ATOM 0 HB2 LYS A 22 10.679 -0.701 -8.178 1.00 49.82 H new ATOM 0 HB3 LYS A 22 11.872 -1.254 -9.337 1.00 49.82 H new ATOM 0 HG2 LYS A 22 10.581 -0.230 -11.182 1.00 49.82 H new ATOM 0 HG3 LYS A 22 9.348 0.288 -10.049 1.00 49.82 H new ATOM 0 HD2 LYS A 22 11.067 1.644 -8.826 1.00 49.82 H new ATOM 0 HD3 LYS A 22 12.272 1.153 -10.000 1.00 49.82 H new ATOM 0 HE2 LYS A 22 10.934 2.196 -11.819 1.00 50.21 H new ATOM 0 HE3 LYS A 22 9.713 2.672 -10.655 1.00 50.21 H new ATOM 0 HZ1 LYS A 22 11.213 4.491 -11.144 1.00 49.70 H new ATOM 0 HZ2 LYS A 22 11.369 4.033 -9.516 1.00 49.70 H new ATOM 0 HZ3 LYS A 22 12.551 3.572 -10.644 1.00 49.70 H new ATOM 206 N GLU A 23 10.473 -3.598 -7.379 1.00 49.53 N ATOM 207 CA GLU A 23 11.036 -4.683 -6.584 1.00 50.07 C ATOM 208 C GLU A 23 10.614 -6.042 -7.129 1.00 50.51 C ATOM 209 O GLU A 23 11.442 -6.936 -7.302 1.00 49.49 O ATOM 210 CB GLU A 23 10.612 -4.550 -5.120 1.00 49.82 C ATOM 211 CG GLU A 23 11.308 -3.427 -4.364 1.00 49.72 C ATOM 212 CD GLU A 23 10.706 -3.232 -2.999 1.00 50.62 C ATOM 213 OE1 GLU A 23 9.729 -3.878 -2.704 1.00 49.24 O ATOM 214 OE2 GLU A 23 11.287 -2.523 -2.211 1.00 49.24 O ATOM 0 H GLU A 23 9.889 -2.948 -6.852 1.00 49.53 H new ATOM 0 HA GLU A 23 12.122 -4.613 -6.646 1.00 50.07 H new ATOM 0 HB2 GLU A 23 9.535 -4.386 -5.080 1.00 49.82 H new ATOM 0 HB3 GLU A 23 10.810 -5.493 -4.610 1.00 49.82 H new ATOM 0 HG2 GLU A 23 12.369 -3.655 -4.267 1.00 49.72 H new ATOM 0 HG3 GLU A 23 11.232 -2.501 -4.933 1.00 49.72 H new ATOM 221 N ALA A 24 9.322 -6.189 -7.399 1.00 49.53 N ATOM 222 CA ALA A 24 8.795 -7.423 -7.970 1.00 50.07 C ATOM 223 C ALA A 24 9.342 -7.659 -9.372 1.00 50.51 C ATOM 224 O ALA A 24 9.618 -8.795 -9.757 1.00 49.49 O ATOM 225 CB ALA A 24 7.274 -7.391 -7.990 1.00 49.73 C ATOM 0 H ALA A 24 8.620 -5.469 -7.232 1.00 49.53 H new ATOM 0 HA ALA A 24 9.120 -8.251 -7.340 1.00 50.07 H new ATOM 0 HB1 ALA A 24 6.896 -8.319 -8.419 1.00 49.73 H new ATOM 0 HB2 ALA A 24 6.899 -7.283 -6.972 1.00 49.73 H new ATOM 0 HB3 ALA A 24 6.936 -6.548 -8.593 1.00 49.73 H new ATOM 231 N LEU A 25 9.497 -6.580 -10.131 1.00 49.53 N ATOM 232 CA LEU A 25 10.039 -6.664 -11.481 1.00 50.07 C ATOM 233 C LEU A 25 11.453 -7.229 -11.471 1.00 50.51 C ATOM 234 O LEU A 25 11.840 -7.975 -12.372 1.00 49.49 O ATOM 235 CB LEU A 25 10.022 -5.281 -12.146 1.00 49.82 C ATOM 236 CG LEU A 25 8.786 -4.986 -13.004 1.00 49.91 C ATOM 237 CD1 LEU A 25 7.588 -5.767 -12.482 1.00 49.73 C ATOM 238 CD2 LEU A 25 8.503 -3.490 -12.991 1.00 49.73 C ATOM 0 H LEU A 25 9.254 -5.635 -9.833 1.00 49.53 H new ATOM 0 HA LEU A 25 9.410 -7.342 -12.057 1.00 50.07 H new ATOM 0 HB2 LEU A 25 10.095 -4.520 -11.369 1.00 49.82 H new ATOM 0 HB3 LEU A 25 10.910 -5.185 -12.771 1.00 49.82 H new ATOM 0 HG LEU A 25 8.974 -5.298 -14.031 1.00 49.91 H new ATOM 0 HD11 LEU A 25 6.716 -5.550 -13.098 1.00 49.73 H new ATOM 0 HD12 LEU A 25 7.804 -6.835 -12.522 1.00 49.73 H new ATOM 0 HD13 LEU A 25 7.385 -5.476 -11.451 1.00 49.73 H new ATOM 0 HD21 LEU A 25 7.624 -3.281 -13.601 1.00 49.73 H new ATOM 0 HD22 LEU A 25 8.320 -3.163 -11.967 1.00 49.73 H new ATOM 0 HD23 LEU A 25 9.362 -2.954 -13.395 1.00 49.73 H new ATOM 250 N LYS A 26 12.222 -6.871 -10.449 1.00 49.53 N ATOM 251 CA LYS A 26 13.566 -7.409 -10.276 1.00 50.07 C ATOM 252 C LYS A 26 13.524 -8.882 -9.890 1.00 50.51 C ATOM 253 O LYS A 26 14.305 -9.689 -10.395 1.00 49.49 O ATOM 254 CB LYS A 26 14.331 -6.610 -9.219 1.00 49.82 C ATOM 255 CG LYS A 26 14.700 -5.195 -9.645 1.00 49.82 C ATOM 256 CD LYS A 26 15.408 -4.448 -8.525 1.00 49.82 C ATOM 257 CE LYS A 26 15.705 -3.008 -8.922 1.00 50.21 C ATOM 258 NZ LYS A 26 16.384 -2.259 -7.829 1.00 49.70 N ATOM 0 H LYS A 26 11.937 -6.209 -9.727 1.00 49.53 H new ATOM 0 HA LYS A 26 14.085 -7.321 -11.230 1.00 50.07 H new ATOM 0 HB2 LYS A 26 13.727 -6.558 -8.313 1.00 49.82 H new ATOM 0 HB3 LYS A 26 15.243 -7.149 -8.963 1.00 49.82 H new ATOM 0 HG2 LYS A 26 15.344 -5.234 -10.523 1.00 49.82 H new ATOM 0 HG3 LYS A 26 13.799 -4.653 -9.934 1.00 49.82 H new ATOM 0 HD2 LYS A 26 14.788 -4.460 -7.628 1.00 49.82 H new ATOM 0 HD3 LYS A 26 16.338 -4.958 -8.276 1.00 49.82 H new ATOM 0 HE2 LYS A 26 16.333 -2.999 -9.813 1.00 50.21 H new ATOM 0 HE3 LYS A 26 14.774 -2.504 -9.183 1.00 50.21 H new ATOM 0 HZ1 LYS A 26 16.569 -1.284 -8.139 1.00 49.70 H new ATOM 0 HZ2 LYS A 26 15.774 -2.245 -6.987 1.00 49.70 H new ATOM 0 HZ3 LYS A 26 17.284 -2.725 -7.597 1.00 49.70 H new ATOM 272 N GLU A 27 12.609 -9.227 -8.991 1.00 49.53 N ATOM 273 CA GLU A 27 12.445 -10.609 -8.556 1.00 50.07 C ATOM 274 C GLU A 27 11.970 -11.494 -9.701 1.00 50.51 C ATOM 275 O GLU A 27 12.244 -12.693 -9.726 1.00 49.49 O ATOM 276 CB GLU A 27 11.462 -10.690 -7.387 1.00 49.82 C ATOM 277 CG GLU A 27 11.971 -10.072 -6.093 1.00 49.72 C ATOM 278 CD GLU A 27 13.236 -10.740 -5.630 1.00 50.62 C ATOM 279 OE1 GLU A 27 13.242 -11.943 -5.515 1.00 49.24 O ATOM 280 OE2 GLU A 27 14.228 -10.063 -5.499 1.00 49.24 O ATOM 0 H GLU A 27 11.969 -8.568 -8.549 1.00 49.53 H new ATOM 0 HA GLU A 27 13.418 -10.972 -8.226 1.00 50.07 H new ATOM 0 HB2 GLU A 27 10.535 -10.193 -7.673 1.00 49.82 H new ATOM 0 HB3 GLU A 27 11.219 -11.737 -7.204 1.00 49.82 H new ATOM 0 HG2 GLU A 27 12.153 -9.008 -6.243 1.00 49.72 H new ATOM 0 HG3 GLU A 27 11.207 -10.159 -5.320 1.00 49.72 H new ATOM 287 N LYS A 28 11.257 -10.895 -10.650 1.00 49.53 N ATOM 288 CA LYS A 28 10.751 -11.626 -11.804 1.00 50.07 C ATOM 289 C LYS A 28 11.679 -11.474 -13.002 1.00 50.51 C ATOM 290 O LYS A 28 11.366 -11.926 -14.103 1.00 49.49 O ATOM 291 CB LYS A 28 9.344 -11.148 -12.166 1.00 49.82 C ATOM 292 CG LYS A 28 8.295 -11.412 -11.094 1.00 49.82 C ATOM 293 CD LYS A 28 8.214 -12.892 -10.752 1.00 49.82 C ATOM 294 CE LYS A 28 7.563 -13.686 -11.874 1.00 50.21 C ATOM 295 NZ LYS A 28 7.309 -15.099 -11.483 1.00 49.70 N ATOM 0 H LYS A 28 11.017 -9.904 -10.641 1.00 49.53 H new ATOM 0 HA LYS A 28 10.709 -12.682 -11.537 1.00 50.07 H new ATOM 0 HB2 LYS A 28 9.378 -10.077 -12.368 1.00 49.82 H new ATOM 0 HB3 LYS A 28 9.034 -11.637 -13.089 1.00 49.82 H new ATOM 0 HG2 LYS A 28 8.537 -10.842 -10.197 1.00 49.82 H new ATOM 0 HG3 LYS A 28 7.322 -11.063 -11.440 1.00 49.82 H new ATOM 0 HD2 LYS A 28 9.216 -13.279 -10.564 1.00 49.82 H new ATOM 0 HD3 LYS A 28 7.644 -13.024 -9.833 1.00 49.82 H new ATOM 0 HE2 LYS A 28 6.622 -13.213 -12.154 1.00 50.21 H new ATOM 0 HE3 LYS A 28 8.206 -13.663 -12.754 1.00 50.21 H new ATOM 0 HZ1 LYS A 28 6.880 -15.609 -12.282 1.00 49.70 H new ATOM 0 HZ2 LYS A 28 8.207 -15.554 -11.224 1.00 49.70 H new ATOM 0 HZ3 LYS A 28 6.661 -15.123 -10.670 1.00 49.70 H new ATOM 309 N ARG A 29 12.823 -10.836 -12.781 1.00 49.53 N ATOM 310 CA ARG A 29 13.781 -10.587 -13.851 1.00 50.07 C ATOM 311 C ARG A 29 13.078 -10.163 -15.133 1.00 50.51 C ATOM 312 O ARG A 29 13.252 -10.782 -16.183 1.00 49.49 O ATOM 313 CB ARG A 29 14.700 -11.778 -14.087 1.00 49.82 C ATOM 314 CG ARG A 29 15.614 -12.122 -12.922 1.00 49.82 C ATOM 315 CD ARG A 29 16.582 -13.211 -13.205 1.00 50.20 C ATOM 316 NE ARG A 29 17.384 -13.616 -12.061 1.00 49.30 N ATOM 317 CZ ARG A 29 18.299 -14.605 -12.080 1.00 50.64 C ATOM 318 NH1 ARG A 29 18.506 -15.316 -13.166 1.00 49.20 N ATOM 319 NH2 ARG A 29 18.968 -14.858 -10.968 1.00 49.20 N ATOM 0 H ARG A 29 13.110 -10.481 -11.869 1.00 49.53 H new ATOM 0 HA ARG A 29 14.413 -9.760 -13.528 1.00 50.07 H new ATOM 0 HB2 ARG A 29 14.088 -12.650 -14.320 1.00 49.82 H new ATOM 0 HB3 ARG A 29 15.314 -11.576 -14.964 1.00 49.82 H new ATOM 0 HG2 ARG A 29 16.166 -11.228 -12.632 1.00 49.82 H new ATOM 0 HG3 ARG A 29 15.001 -12.409 -12.068 1.00 49.82 H new ATOM 0 HD2 ARG A 29 16.036 -14.079 -13.575 1.00 50.20 H new ATOM 0 HD3 ARG A 29 17.249 -12.889 -14.005 1.00 50.20 H new ATOM 0 HE ARG A 29 17.244 -13.116 -11.183 1.00 49.30 H new ATOM 0 HH11 ARG A 29 17.970 -15.123 -14.012 1.00 49.20 H new ATOM 0 HH12 ARG A 29 19.203 -16.061 -13.163 1.00 49.20 H new ATOM 0 HH21 ARG A 29 18.785 -14.311 -10.127 1.00 49.20 H new ATOM 0 HH22 ARG A 29 19.667 -15.601 -10.951 1.00 49.20 H new ATOM 333 N VAL A 30 12.281 -9.104 -15.042 1.00 49.53 N ATOM 334 CA VAL A 30 11.540 -8.600 -16.194 1.00 50.07 C ATOM 335 C VAL A 30 12.482 -8.018 -17.241 1.00 50.51 C ATOM 336 O VAL A 30 13.246 -7.096 -16.957 1.00 49.49 O ATOM 337 CB VAL A 30 10.518 -7.526 -15.782 1.00 49.91 C ATOM 338 CG1 VAL A 30 9.822 -6.956 -17.009 1.00 49.73 C ATOM 339 CG2 VAL A 30 9.497 -8.105 -14.813 1.00 49.73 C ATOM 0 H VAL A 30 12.131 -8.577 -14.182 1.00 49.53 H new ATOM 0 HA VAL A 30 11.006 -9.449 -16.622 1.00 50.07 H new ATOM 0 HB VAL A 30 11.051 -6.718 -15.280 1.00 49.91 H new ATOM 0 HG11 VAL A 30 9.102 -6.198 -16.700 1.00 49.73 H new ATOM 0 HG12 VAL A 30 10.562 -6.506 -17.671 1.00 49.73 H new ATOM 0 HG13 VAL A 30 9.302 -7.756 -17.537 1.00 49.73 H new ATOM 0 HG21 VAL A 30 8.782 -7.331 -14.532 1.00 49.73 H new ATOM 0 HG22 VAL A 30 8.969 -8.931 -15.291 1.00 49.73 H new ATOM 0 HG23 VAL A 30 10.007 -8.468 -13.921 1.00 49.73 H new ATOM 349 N PRO A 31 12.420 -8.560 -18.452 1.00 49.71 N ATOM 350 CA PRO A 31 13.306 -8.135 -19.528 1.00 50.02 C ATOM 351 C PRO A 31 13.217 -6.631 -19.754 1.00 50.51 C ATOM 352 O PRO A 31 12.139 -6.043 -19.661 1.00 49.49 O ATOM 353 CB PRO A 31 12.825 -8.934 -20.750 1.00 49.82 C ATOM 354 CG PRO A 31 12.152 -10.150 -20.178 1.00 49.82 C ATOM 355 CD PRO A 31 11.382 -9.487 -18.921 1.00 50.00 C ATOM 0 HA PRO A 31 14.357 -8.324 -19.308 1.00 50.02 H new ATOM 0 HB2 PRO A 31 12.134 -8.349 -21.357 1.00 49.82 H new ATOM 0 HB3 PRO A 31 13.660 -9.211 -21.394 1.00 49.82 H new ATOM 0 HG2 PRO A 31 11.467 -10.618 -20.885 1.00 49.82 H new ATOM 0 HG3 PRO A 31 12.866 -10.915 -19.872 1.00 49.82 H new ATOM 0 HD2 PRO A 31 10.466 -8.974 -19.216 1.00 50.00 H new ATOM 0 HD3 PRO A 31 11.106 -10.222 -18.165 1.00 50.00 H new ATOM 363 N SER A 32 14.355 -6.014 -20.050 1.00 49.53 N ATOM 364 CA SER A 32 14.406 -4.578 -20.298 1.00 50.07 C ATOM 365 C SER A 32 13.659 -4.212 -21.575 1.00 50.51 C ATOM 366 O SER A 32 13.308 -3.052 -21.789 1.00 49.49 O ATOM 367 CB SER A 32 15.847 -4.113 -20.378 1.00 50.05 C ATOM 368 OG SER A 32 16.511 -4.643 -21.492 1.00 49.34 O ATOM 0 H SER A 32 15.256 -6.486 -20.124 1.00 49.53 H new ATOM 0 HA SER A 32 13.915 -4.072 -19.466 1.00 50.07 H new ATOM 0 HB2 SER A 32 15.874 -3.024 -20.425 1.00 50.05 H new ATOM 0 HB3 SER A 32 16.373 -4.406 -19.470 1.00 50.05 H new ATOM 0 HG SER A 32 17.435 -4.318 -21.507 1.00 49.34 H new ATOM 374 N ASN A 33 13.419 -5.208 -22.419 1.00 49.53 N ATOM 375 CA ASN A 33 12.702 -4.996 -23.671 1.00 50.07 C ATOM 376 C ASN A 33 11.196 -5.117 -23.471 1.00 50.51 C ATOM 377 O ASN A 33 10.413 -4.773 -24.356 1.00 49.49 O ATOM 378 CB ASN A 33 13.167 -5.960 -24.748 1.00 49.82 C ATOM 379 CG ASN A 33 14.559 -5.686 -25.245 1.00 50.55 C ATOM 380 OD1 ASN A 33 15.047 -4.552 -25.190 1.00 49.45 O ATOM 381 ND2 ASN A 33 15.167 -6.700 -25.805 1.00 49.38 N ATOM 0 H ASN A 33 13.711 -6.172 -22.259 1.00 49.53 H new ATOM 0 HA ASN A 33 12.926 -3.982 -24.002 1.00 50.07 H new ATOM 0 HB2 ASN A 33 13.124 -6.976 -24.356 1.00 49.82 H new ATOM 0 HB3 ASN A 33 12.475 -5.913 -25.589 1.00 49.82 H new ATOM 0 HD21 ASN A 33 16.089 -6.574 -26.223 1.00 49.38 H new ATOM 0 HD22 ASN A 33 14.719 -7.616 -25.823 1.00 49.38 H new ATOM 388 N ALA A 34 10.797 -5.608 -22.303 1.00 49.53 N ATOM 389 CA ALA A 34 9.385 -5.768 -21.981 1.00 50.07 C ATOM 390 C ALA A 34 8.750 -4.435 -21.605 1.00 50.51 C ATOM 391 O ALA A 34 9.391 -3.584 -20.988 1.00 49.49 O ATOM 392 CB ALA A 34 9.208 -6.779 -20.857 1.00 49.73 C ATOM 0 H ALA A 34 11.434 -5.903 -21.562 1.00 49.53 H new ATOM 0 HA ALA A 34 8.877 -6.141 -22.871 1.00 50.07 H new ATOM 0 HB1 ALA A 34 8.148 -6.887 -20.628 1.00 49.73 H new ATOM 0 HB2 ALA A 34 9.612 -7.743 -21.167 1.00 49.73 H new ATOM 0 HB3 ALA A 34 9.737 -6.432 -19.969 1.00 49.73 H new ATOM 398 N SER A 35 7.487 -4.260 -21.981 1.00 49.53 N ATOM 399 CA SER A 35 6.757 -3.039 -21.663 1.00 50.07 C ATOM 400 C SER A 35 6.274 -3.046 -20.218 1.00 50.51 C ATOM 401 O SER A 35 6.294 -4.081 -19.552 1.00 49.49 O ATOM 402 CB SER A 35 5.586 -2.870 -22.611 1.00 50.05 C ATOM 403 OG SER A 35 4.588 -3.830 -22.392 1.00 49.34 O ATOM 0 H SER A 35 6.948 -4.949 -22.506 1.00 49.53 H new ATOM 0 HA SER A 35 7.437 -2.195 -21.784 1.00 50.07 H new ATOM 0 HB2 SER A 35 5.162 -1.873 -22.489 1.00 50.05 H new ATOM 0 HB3 SER A 35 5.939 -2.943 -23.640 1.00 50.05 H new ATOM 0 HG SER A 35 3.851 -3.685 -23.022 1.00 49.34 H new ATOM 409 N TRP A 36 5.839 -1.886 -19.740 1.00 49.53 N ATOM 410 CA TRP A 36 5.286 -1.770 -18.396 1.00 50.07 C ATOM 411 C TRP A 36 4.082 -2.686 -18.214 1.00 50.51 C ATOM 412 O TRP A 36 3.958 -3.372 -17.199 1.00 49.49 O ATOM 413 CB TRP A 36 4.892 -0.321 -18.103 1.00 49.82 C ATOM 414 CG TRP A 36 4.287 -0.127 -16.745 1.00 49.97 C ATOM 415 CD1 TRP A 36 2.976 0.111 -16.463 1.00 50.03 C ATOM 416 CD2 TRP A 36 4.971 -0.156 -15.486 1.00 49.98 C ATOM 417 NE1 TRP A 36 2.799 0.235 -15.107 1.00 49.39 N ATOM 418 CE2 TRP A 36 4.010 0.072 -14.485 1.00 50.13 C ATOM 419 CE3 TRP A 36 6.305 -0.355 -15.110 1.00 49.88 C ATOM 420 CZ2 TRP A 36 4.336 0.111 -13.138 1.00 49.88 C ATOM 421 CZ3 TRP A 36 6.631 -0.318 -13.760 1.00 49.88 C ATOM 422 CH2 TRP A 36 5.674 -0.093 -12.802 1.00 49.88 C ATOM 0 H TRP A 36 5.859 -1.011 -20.264 1.00 49.53 H new ATOM 0 HA TRP A 36 6.058 -2.078 -17.691 1.00 50.07 H new ATOM 0 HB2 TRP A 36 5.775 0.312 -18.192 1.00 49.82 H new ATOM 0 HB3 TRP A 36 4.182 0.014 -18.859 1.00 49.82 H new ATOM 0 HD1 TRP A 36 2.190 0.191 -17.199 1.00 50.03 H new ATOM 0 HE1 TRP A 36 1.912 0.418 -14.639 1.00 49.39 H new ATOM 0 HE3 TRP A 36 7.066 -0.534 -15.855 1.00 49.88 H new ATOM 0 HZ2 TRP A 36 3.586 0.292 -12.382 1.00 49.88 H new ATOM 0 HZ3 TRP A 36 7.657 -0.469 -13.459 1.00 49.88 H new ATOM 0 HH2 TRP A 36 5.965 -0.073 -11.762 1.00 49.88 H new ATOM 433 N GLU A 37 3.196 -2.693 -19.205 1.00 49.53 N ATOM 434 CA GLU A 37 2.024 -3.558 -19.178 1.00 50.07 C ATOM 435 C GLU A 37 2.417 -5.011 -18.943 1.00 50.51 C ATOM 436 O GLU A 37 1.814 -5.702 -18.122 1.00 49.49 O ATOM 437 CB GLU A 37 1.234 -3.432 -20.482 1.00 49.82 C ATOM 438 CG GLU A 37 -0.021 -4.290 -20.544 1.00 49.72 C ATOM 439 CD GLU A 37 -0.769 -4.074 -21.831 1.00 50.62 C ATOM 440 OE1 GLU A 37 -0.337 -3.267 -22.618 1.00 49.24 O ATOM 441 OE2 GLU A 37 -1.706 -4.796 -22.077 1.00 49.24 O ATOM 0 H GLU A 37 3.269 -2.108 -20.037 1.00 49.53 H new ATOM 0 HA GLU A 37 1.393 -3.237 -18.349 1.00 50.07 H new ATOM 0 HB2 GLU A 37 0.953 -2.388 -20.622 1.00 49.82 H new ATOM 0 HB3 GLU A 37 1.885 -3.701 -21.314 1.00 49.82 H new ATOM 0 HG2 GLU A 37 0.250 -5.342 -20.451 1.00 49.72 H new ATOM 0 HG3 GLU A 37 -0.669 -4.052 -19.700 1.00 49.72 H new ATOM 448 N GLN A 38 3.431 -5.469 -19.670 1.00 49.53 N ATOM 449 CA GLN A 38 3.913 -6.838 -19.534 1.00 50.07 C ATOM 450 C GLN A 38 4.582 -7.055 -18.183 1.00 50.51 C ATOM 451 O GLN A 38 4.410 -8.099 -17.555 1.00 49.49 O ATOM 452 CB GLN A 38 4.899 -7.172 -20.658 1.00 49.82 C ATOM 453 CG GLN A 38 4.262 -7.275 -22.033 1.00 49.82 C ATOM 454 CD GLN A 38 5.287 -7.500 -23.129 1.00 50.55 C ATOM 455 OE1 GLN A 38 6.495 -7.497 -22.879 1.00 49.45 O ATOM 456 NE2 GLN A 38 4.810 -7.690 -24.354 1.00 49.38 N ATOM 0 H GLN A 38 3.935 -4.911 -20.360 1.00 49.53 H new ATOM 0 HA GLN A 38 3.051 -7.501 -19.603 1.00 50.07 H new ATOM 0 HB2 GLN A 38 5.675 -6.407 -20.685 1.00 49.82 H new ATOM 0 HB3 GLN A 38 5.391 -8.116 -20.426 1.00 49.82 H new ATOM 0 HG2 GLN A 38 3.543 -8.095 -22.037 1.00 49.82 H new ATOM 0 HG3 GLN A 38 3.705 -6.362 -22.242 1.00 49.82 H new ATOM 0 HE21 GLN A 38 3.803 -7.685 -24.516 1.00 49.38 H new ATOM 0 HE22 GLN A 38 5.451 -7.841 -25.133 1.00 49.38 H new ATOM 465 N ALA A 39 5.346 -6.062 -17.740 1.00 49.53 N ATOM 466 CA ALA A 39 5.993 -6.117 -16.434 1.00 50.07 C ATOM 467 C ALA A 39 4.976 -6.354 -15.325 1.00 50.51 C ATOM 468 O ALA A 39 5.248 -7.073 -14.364 1.00 49.49 O ATOM 469 CB ALA A 39 6.774 -4.836 -16.177 1.00 49.73 C ATOM 0 H ALA A 39 5.532 -5.209 -18.267 1.00 49.53 H new ATOM 0 HA ALA A 39 6.687 -6.957 -16.436 1.00 50.07 H new ATOM 0 HB1 ALA A 39 7.252 -4.891 -15.199 1.00 49.73 H new ATOM 0 HB2 ALA A 39 7.536 -4.714 -16.947 1.00 49.73 H new ATOM 0 HB3 ALA A 39 6.094 -3.984 -16.201 1.00 49.73 H new ATOM 475 N MET A 40 3.804 -5.745 -15.464 1.00 49.53 N ATOM 476 CA MET A 40 2.731 -5.915 -14.491 1.00 50.07 C ATOM 477 C MET A 40 2.076 -7.283 -14.626 1.00 50.51 C ATOM 478 O MET A 40 1.783 -7.943 -13.629 1.00 49.49 O ATOM 479 CB MET A 40 1.689 -4.811 -14.655 1.00 49.82 C ATOM 480 CG MET A 40 2.184 -3.418 -14.294 1.00 49.86 C ATOM 481 SD MET A 40 2.698 -3.288 -12.570 1.00 49.91 S ATOM 482 CE MET A 40 4.452 -3.620 -12.714 1.00 49.78 C ATOM 0 H MET A 40 3.572 -5.128 -16.242 1.00 49.53 H new ATOM 0 HA MET A 40 3.166 -5.847 -13.494 1.00 50.07 H new ATOM 0 HB2 MET A 40 1.345 -4.804 -15.689 1.00 49.82 H new ATOM 0 HB3 MET A 40 0.826 -5.048 -14.034 1.00 49.82 H new ATOM 0 HG2 MET A 40 3.022 -3.156 -14.940 1.00 49.86 H new ATOM 0 HG3 MET A 40 1.393 -2.694 -14.489 1.00 49.86 H new ATOM 0 HE1 MET A 40 4.735 -4.397 -12.004 1.00 49.78 H new ATOM 0 HE2 MET A 40 4.677 -3.955 -13.727 1.00 49.78 H new ATOM 0 HE3 MET A 40 5.013 -2.711 -12.500 1.00 49.78 H new ATOM 492 N LYS A 41 1.849 -7.705 -15.866 1.00 49.53 N ATOM 493 CA LYS A 41 1.242 -9.003 -16.134 1.00 50.07 C ATOM 494 C LYS A 41 2.082 -10.134 -15.554 1.00 50.51 C ATOM 495 O LYS A 41 1.556 -11.183 -15.183 1.00 49.49 O ATOM 496 CB LYS A 41 1.057 -9.207 -17.639 1.00 49.82 C ATOM 497 CG LYS A 41 -0.078 -8.393 -18.248 1.00 49.82 C ATOM 498 CD LYS A 41 -0.164 -8.605 -19.753 1.00 49.82 C ATOM 499 CE LYS A 41 -1.364 -7.882 -20.346 1.00 50.21 C ATOM 500 NZ LYS A 41 -1.440 -8.049 -21.822 1.00 49.70 N ATOM 0 H LYS A 41 2.077 -7.166 -16.701 1.00 49.53 H new ATOM 0 HA LYS A 41 0.265 -9.020 -15.651 1.00 50.07 H new ATOM 0 HB2 LYS A 41 1.987 -8.948 -18.146 1.00 49.82 H new ATOM 0 HB3 LYS A 41 0.873 -10.264 -17.831 1.00 49.82 H new ATOM 0 HG2 LYS A 41 -1.022 -8.677 -17.784 1.00 49.82 H new ATOM 0 HG3 LYS A 41 0.076 -7.335 -18.036 1.00 49.82 H new ATOM 0 HD2 LYS A 41 0.750 -8.245 -20.226 1.00 49.82 H new ATOM 0 HD3 LYS A 41 -0.236 -9.671 -19.969 1.00 49.82 H new ATOM 0 HE2 LYS A 41 -2.278 -8.262 -19.890 1.00 50.21 H new ATOM 0 HE3 LYS A 41 -1.304 -6.821 -20.104 1.00 50.21 H new ATOM 0 HZ1 LYS A 41 -1.546 -7.117 -22.272 1.00 49.70 H new ATOM 0 HZ2 LYS A 41 -0.569 -8.502 -22.165 1.00 49.70 H new ATOM 0 HZ3 LYS A 41 -2.258 -8.645 -22.062 1.00 49.70 H new ATOM 514 N MET A 42 3.390 -9.913 -15.475 1.00 49.53 N ATOM 515 CA MET A 42 4.311 -10.932 -14.987 1.00 50.07 C ATOM 516 C MET A 42 4.191 -11.106 -13.479 1.00 50.51 C ATOM 517 O MET A 42 4.589 -12.132 -12.929 1.00 49.49 O ATOM 518 CB MET A 42 5.746 -10.570 -15.363 1.00 49.82 C ATOM 519 CG MET A 42 6.099 -10.828 -16.821 1.00 49.86 C ATOM 520 SD MET A 42 7.762 -10.270 -17.244 1.00 49.91 S ATOM 521 CE MET A 42 8.755 -11.488 -16.387 1.00 49.78 C ATOM 0 H MET A 42 3.836 -9.036 -15.743 1.00 49.53 H new ATOM 0 HA MET A 42 4.047 -11.879 -15.458 1.00 50.07 H new ATOM 0 HB2 MET A 42 5.911 -9.515 -15.143 1.00 49.82 H new ATOM 0 HB3 MET A 42 6.428 -11.138 -14.731 1.00 49.82 H new ATOM 0 HG2 MET A 42 6.015 -11.895 -17.028 1.00 49.86 H new ATOM 0 HG3 MET A 42 5.376 -10.321 -17.461 1.00 49.86 H new ATOM 0 HE1 MET A 42 9.745 -11.535 -16.841 1.00 49.78 H new ATOM 0 HE2 MET A 42 8.850 -11.207 -15.338 1.00 49.78 H new ATOM 0 HE3 MET A 42 8.276 -12.464 -16.460 1.00 49.78 H new ATOM 531 N ILE A 43 3.638 -10.097 -12.814 1.00 49.53 N ATOM 532 CA ILE A 43 3.443 -10.147 -11.369 1.00 50.07 C ATOM 533 C ILE A 43 1.966 -10.280 -11.017 1.00 50.51 C ATOM 534 O ILE A 43 1.615 -10.584 -9.878 1.00 49.49 O ATOM 535 CB ILE A 43 4.015 -8.896 -10.679 1.00 49.91 C ATOM 536 CG1 ILE A 43 3.292 -7.637 -11.167 1.00 49.82 C ATOM 537 CG2 ILE A 43 5.511 -8.786 -10.932 1.00 49.73 C ATOM 538 CD1 ILE A 43 3.610 -6.399 -10.362 1.00 49.73 C ATOM 0 H ILE A 43 3.317 -9.234 -13.253 1.00 49.53 H new ATOM 0 HA ILE A 43 3.979 -11.025 -11.009 1.00 50.07 H new ATOM 0 HB ILE A 43 3.854 -8.990 -9.605 1.00 49.91 H new ATOM 0 HG12 ILE A 43 3.556 -7.459 -12.209 1.00 49.82 H new ATOM 0 HG13 ILE A 43 2.217 -7.812 -11.136 1.00 49.82 H new ATOM 0 HG21 ILE A 43 5.899 -7.896 -10.437 1.00 49.73 H new ATOM 0 HG22 ILE A 43 6.013 -9.669 -10.537 1.00 49.73 H new ATOM 0 HG23 ILE A 43 5.694 -8.714 -12.004 1.00 49.73 H new ATOM 0 HD11 ILE A 43 3.061 -5.550 -10.768 1.00 49.73 H new ATOM 0 HD12 ILE A 43 3.319 -6.556 -9.323 1.00 49.73 H new ATOM 0 HD13 ILE A 43 4.680 -6.197 -10.413 1.00 49.73 H new ATOM 550 N ILE A 44 1.105 -10.050 -12.002 1.00 49.53 N ATOM 551 CA ILE A 44 -0.327 -10.258 -11.831 1.00 50.07 C ATOM 552 C ILE A 44 -0.689 -11.732 -11.962 1.00 50.51 C ATOM 553 O ILE A 44 -1.488 -12.256 -11.186 1.00 49.49 O ATOM 554 CB ILE A 44 -1.143 -9.447 -12.856 1.00 49.91 C ATOM 555 CG1 ILE A 44 -1.060 -7.951 -12.540 1.00 49.82 C ATOM 556 CG2 ILE A 44 -2.590 -9.912 -12.872 1.00 49.73 C ATOM 557 CD1 ILE A 44 -1.555 -7.063 -13.658 1.00 49.73 C ATOM 0 H ILE A 44 1.375 -9.719 -12.928 1.00 49.53 H new ATOM 0 HA ILE A 44 -0.576 -9.913 -10.827 1.00 50.07 H new ATOM 0 HB ILE A 44 -0.719 -9.613 -13.846 1.00 49.91 H new ATOM 0 HG12 ILE A 44 -1.642 -7.746 -11.641 1.00 49.82 H new ATOM 0 HG13 ILE A 44 -0.025 -7.694 -12.315 1.00 49.82 H new ATOM 0 HG21 ILE A 44 -3.152 -9.328 -13.601 1.00 49.73 H new ATOM 0 HG22 ILE A 44 -2.630 -10.967 -13.143 1.00 49.73 H new ATOM 0 HG23 ILE A 44 -3.027 -9.774 -11.883 1.00 49.73 H new ATOM 0 HD11 ILE A 44 -1.465 -6.018 -13.360 1.00 49.73 H new ATOM 0 HD12 ILE A 44 -0.958 -7.238 -14.553 1.00 49.73 H new ATOM 0 HD13 ILE A 44 -2.600 -7.291 -13.869 1.00 49.73 H new ATOM 569 N ASN A 45 -0.096 -12.396 -12.948 1.00 49.53 N ATOM 570 CA ASN A 45 -0.309 -13.825 -13.146 1.00 50.07 C ATOM 571 C ASN A 45 0.355 -14.640 -12.042 1.00 50.51 C ATOM 572 O ASN A 45 -0.006 -15.793 -11.805 1.00 49.49 O ATOM 573 CB ASN A 45 0.191 -14.279 -14.505 1.00 49.82 C ATOM 574 CG ASN A 45 -0.670 -13.822 -15.649 1.00 50.55 C ATOM 575 OD1 ASN A 45 -1.850 -13.496 -15.473 1.00 49.45 O ATOM 576 ND2 ASN A 45 -0.112 -13.876 -16.832 1.00 49.38 N ATOM 0 H ASN A 45 0.537 -11.967 -13.623 1.00 49.53 H new ATOM 0 HA ASN A 45 -1.384 -13.997 -13.104 1.00 50.07 H new ATOM 0 HB2 ASN A 45 1.204 -13.906 -14.653 1.00 49.82 H new ATOM 0 HB3 ASN A 45 0.247 -15.367 -14.517 1.00 49.82 H new ATOM 0 HD21 ASN A 45 -0.655 -13.643 -17.663 1.00 49.38 H new ATOM 0 HD22 ASN A 45 0.866 -14.151 -16.922 1.00 49.38 H new ATOM 583 N ASP A 46 1.327 -14.032 -11.369 1.00 49.53 N ATOM 584 CA ASP A 46 2.028 -14.692 -10.273 1.00 50.07 C ATOM 585 C ASP A 46 1.316 -14.461 -8.946 1.00 50.51 C ATOM 586 O ASP A 46 1.336 -13.355 -8.404 1.00 49.49 O ATOM 587 CB ASP A 46 3.473 -14.198 -10.188 1.00 49.72 C ATOM 588 CG ASP A 46 4.321 -14.915 -9.146 1.00 50.62 C ATOM 589 OD1 ASP A 46 3.778 -15.695 -8.399 1.00 49.24 O ATOM 590 OD2 ASP A 46 5.522 -14.798 -9.204 1.00 49.24 O ATOM 0 H ASP A 46 1.647 -13.083 -11.563 1.00 49.53 H new ATOM 0 HA ASP A 46 2.032 -15.763 -10.476 1.00 50.07 H new ATOM 0 HB2 ASP A 46 3.943 -14.315 -11.165 1.00 49.72 H new ATOM 0 HB3 ASP A 46 3.467 -13.131 -9.963 1.00 49.72 H new ATOM 595 N PRO A 47 0.689 -15.510 -8.426 1.00 49.71 N ATOM 596 CA PRO A 47 -0.102 -15.402 -7.206 1.00 50.02 C ATOM 597 C PRO A 47 0.722 -14.818 -6.066 1.00 50.51 C ATOM 598 O PRO A 47 0.179 -14.206 -5.146 1.00 49.49 O ATOM 599 CB PRO A 47 -0.546 -16.845 -6.917 1.00 49.82 C ATOM 600 CG PRO A 47 -0.563 -17.522 -8.261 1.00 49.82 C ATOM 601 CD PRO A 47 0.839 -16.902 -8.870 1.00 50.00 C ATOM 0 HA PRO A 47 -0.952 -14.729 -7.313 1.00 50.02 H new ATOM 0 HB2 PRO A 47 0.143 -17.341 -6.234 1.00 49.82 H new ATOM 0 HB3 PRO A 47 -1.531 -16.869 -6.450 1.00 49.82 H new ATOM 0 HG2 PRO A 47 -0.547 -18.609 -8.186 1.00 49.82 H new ATOM 0 HG3 PRO A 47 -1.436 -17.256 -8.857 1.00 49.82 H new ATOM 0 HD2 PRO A 47 1.726 -17.382 -8.457 1.00 50.00 H new ATOM 0 HD3 PRO A 47 0.903 -16.993 -9.954 1.00 50.00 H new ATOM 609 N ARG A 48 2.035 -15.009 -6.132 1.00 49.53 N ATOM 610 CA ARG A 48 2.931 -14.537 -5.084 1.00 50.07 C ATOM 611 C ARG A 48 2.842 -13.024 -4.921 1.00 50.51 C ATOM 612 O ARG A 48 3.062 -12.494 -3.833 1.00 49.49 O ATOM 613 CB ARG A 48 4.367 -14.988 -5.311 1.00 49.82 C ATOM 614 CG ARG A 48 4.604 -16.479 -5.130 1.00 49.82 C ATOM 615 CD ARG A 48 5.994 -16.917 -5.420 1.00 50.20 C ATOM 616 NE ARG A 48 6.221 -18.345 -5.261 1.00 49.30 N ATOM 617 CZ ARG A 48 7.370 -18.976 -5.572 1.00 50.64 C ATOM 618 NH1 ARG A 48 8.384 -18.319 -6.091 1.00 49.20 N ATOM 619 NH2 ARG A 48 7.444 -20.279 -5.362 1.00 49.20 N ATOM 0 H ARG A 48 2.503 -15.488 -6.902 1.00 49.53 H new ATOM 0 HA ARG A 48 2.600 -14.993 -4.151 1.00 50.07 H new ATOM 0 HB2 ARG A 48 4.666 -14.707 -6.321 1.00 49.82 H new ATOM 0 HB3 ARG A 48 5.016 -14.445 -4.624 1.00 49.82 H new ATOM 0 HG2 ARG A 48 4.356 -16.753 -4.104 1.00 49.82 H new ATOM 0 HG3 ARG A 48 3.920 -17.025 -5.780 1.00 49.82 H new ATOM 0 HD2 ARG A 48 6.245 -16.633 -6.442 1.00 50.20 H new ATOM 0 HD3 ARG A 48 6.676 -16.378 -4.763 1.00 50.20 H new ATOM 0 HE ARG A 48 5.457 -18.908 -4.888 1.00 49.30 H new ATOM 0 HH11 ARG A 48 8.308 -17.317 -6.264 1.00 49.20 H new ATOM 0 HH12 ARG A 48 9.247 -18.812 -6.321 1.00 49.20 H new ATOM 0 HH21 ARG A 48 6.644 -20.779 -4.974 1.00 49.20 H new ATOM 0 HH22 ARG A 48 8.301 -20.784 -5.588 1.00 49.20 H new ATOM 633 N TYR A 49 2.517 -12.336 -6.010 1.00 49.53 N ATOM 634 CA TYR A 49 2.413 -10.882 -5.994 1.00 50.07 C ATOM 635 C TYR A 49 0.986 -10.428 -6.275 1.00 50.51 C ATOM 636 O TYR A 49 0.766 -9.360 -6.845 1.00 49.49 O ATOM 637 CB TYR A 49 3.371 -10.266 -7.017 1.00 49.82 C ATOM 638 CG TYR A 49 4.829 -10.572 -6.754 1.00 50.00 C ATOM 639 CD1 TYR A 49 5.523 -9.918 -5.747 1.00 49.88 C ATOM 640 CD2 TYR A 49 5.507 -11.514 -7.514 1.00 49.88 C ATOM 641 CE1 TYR A 49 6.854 -10.194 -5.502 1.00 49.88 C ATOM 642 CE2 TYR A 49 6.838 -11.798 -7.278 1.00 49.88 C ATOM 643 CZ TYR A 49 7.509 -11.134 -6.271 1.00 50.11 C ATOM 644 OH TYR A 49 8.835 -11.413 -6.032 1.00 49.46 O ATOM 0 H TYR A 49 2.321 -12.762 -6.916 1.00 49.53 H new ATOM 0 HA TYR A 49 2.689 -10.539 -4.997 1.00 50.07 H new ATOM 0 HB2 TYR A 49 3.108 -10.628 -8.011 1.00 49.82 H new ATOM 0 HB3 TYR A 49 3.233 -9.185 -7.025 1.00 49.82 H new ATOM 0 HD1 TYR A 49 5.014 -9.180 -5.144 1.00 49.88 H new ATOM 0 HD2 TYR A 49 4.985 -12.034 -8.304 1.00 49.88 H new ATOM 0 HE1 TYR A 49 7.379 -9.677 -4.713 1.00 49.88 H new ATOM 0 HE2 TYR A 49 7.351 -12.535 -7.878 1.00 49.88 H new ATOM 0 HH TYR A 49 9.144 -12.098 -6.661 1.00 49.46 H new ATOM 654 N SER A 50 0.020 -11.246 -5.870 1.00 49.53 N ATOM 655 CA SER A 50 -1.389 -10.906 -6.031 1.00 50.07 C ATOM 656 C SER A 50 -1.728 -9.610 -5.307 1.00 50.51 C ATOM 657 O SER A 50 -2.685 -8.920 -5.662 1.00 49.49 O ATOM 658 CB SER A 50 -2.259 -12.038 -5.523 1.00 50.05 C ATOM 659 OG SER A 50 -2.136 -12.217 -4.139 1.00 49.34 O ATOM 0 H SER A 50 0.187 -12.150 -5.428 1.00 49.53 H new ATOM 0 HA SER A 50 -1.584 -10.757 -7.093 1.00 50.07 H new ATOM 0 HB2 SER A 50 -3.301 -11.833 -5.770 1.00 50.05 H new ATOM 0 HB3 SER A 50 -1.986 -12.962 -6.033 1.00 50.05 H new ATOM 0 HG SER A 50 -2.714 -12.955 -3.852 1.00 49.34 H new ATOM 665 N ALA A 51 -0.938 -9.281 -4.290 1.00 49.53 N ATOM 666 CA ALA A 51 -1.098 -8.023 -3.571 1.00 50.07 C ATOM 667 C ALA A 51 -0.788 -6.832 -4.469 1.00 50.51 C ATOM 668 O ALA A 51 -1.420 -5.780 -4.362 1.00 49.49 O ATOM 669 CB ALA A 51 -0.212 -8.003 -2.334 1.00 49.73 C ATOM 0 H ALA A 51 -0.180 -9.869 -3.945 1.00 49.53 H new ATOM 0 HA ALA A 51 -2.139 -7.944 -3.257 1.00 50.07 H new ATOM 0 HB1 ALA A 51 -0.343 -7.057 -1.808 1.00 49.73 H new ATOM 0 HB2 ALA A 51 -0.489 -8.826 -1.675 1.00 49.73 H new ATOM 0 HB3 ALA A 51 0.831 -8.111 -2.632 1.00 49.73 H new ATOM 675 N LEU A 52 0.188 -7.003 -5.354 1.00 49.53 N ATOM 676 CA LEU A 52 0.551 -5.959 -6.305 1.00 50.07 C ATOM 677 C LEU A 52 -0.427 -5.910 -7.471 1.00 50.51 C ATOM 678 O LEU A 52 -0.675 -4.848 -8.042 1.00 49.49 O ATOM 679 CB LEU A 52 1.980 -6.182 -6.816 1.00 49.82 C ATOM 680 CG LEU A 52 3.080 -6.062 -5.753 1.00 49.91 C ATOM 681 CD1 LEU A 52 4.441 -6.333 -6.378 1.00 49.73 C ATOM 682 CD2 LEU A 52 3.038 -4.674 -5.132 1.00 49.73 C ATOM 0 H LEU A 52 0.742 -7.856 -5.433 1.00 49.53 H new ATOM 0 HA LEU A 52 0.504 -5.000 -5.789 1.00 50.07 H new ATOM 0 HB2 LEU A 52 2.038 -7.174 -7.265 1.00 49.82 H new ATOM 0 HB3 LEU A 52 2.182 -5.461 -7.608 1.00 49.82 H new ATOM 0 HG LEU A 52 2.911 -6.801 -4.970 1.00 49.91 H new ATOM 0 HD11 LEU A 52 5.215 -6.245 -5.616 1.00 49.73 H new ATOM 0 HD12 LEU A 52 4.455 -7.340 -6.796 1.00 49.73 H new ATOM 0 HD13 LEU A 52 4.628 -5.608 -7.170 1.00 49.73 H new ATOM 0 HD21 LEU A 52 3.820 -4.589 -4.377 1.00 49.73 H new ATOM 0 HD22 LEU A 52 3.199 -3.924 -5.906 1.00 49.73 H new ATOM 0 HD23 LEU A 52 2.065 -4.513 -4.667 1.00 49.73 H new ATOM 694 N ALA A 53 -0.981 -7.066 -7.820 1.00 49.53 N ATOM 695 CA ALA A 53 -2.035 -7.138 -8.826 1.00 50.07 C ATOM 696 C ALA A 53 -3.227 -6.274 -8.438 1.00 50.51 C ATOM 697 O ALA A 53 -3.807 -5.586 -9.277 1.00 49.49 O ATOM 698 CB ALA A 53 -2.469 -8.582 -9.036 1.00 49.73 C ATOM 0 H ALA A 53 -0.718 -7.967 -7.421 1.00 49.53 H new ATOM 0 HA ALA A 53 -1.633 -6.753 -9.763 1.00 50.07 H new ATOM 0 HB1 ALA A 53 -3.256 -8.620 -9.789 1.00 49.73 H new ATOM 0 HB2 ALA A 53 -1.617 -9.173 -9.372 1.00 49.73 H new ATOM 0 HB3 ALA A 53 -2.846 -8.989 -8.098 1.00 49.73 H new ATOM 704 N LYS A 54 -3.588 -6.312 -7.159 1.00 49.53 N ATOM 705 CA LYS A 54 -4.651 -5.462 -6.638 1.00 50.07 C ATOM 706 C LYS A 54 -4.184 -4.019 -6.497 1.00 50.51 C ATOM 707 O LYS A 54 -4.958 -3.083 -6.705 1.00 49.49 O ATOM 708 CB LYS A 54 -5.146 -5.988 -5.289 1.00 49.82 C ATOM 709 CG LYS A 54 -5.884 -7.318 -5.366 1.00 49.82 C ATOM 710 CD LYS A 54 -6.339 -7.779 -3.989 1.00 49.82 C ATOM 711 CE LYS A 54 -7.069 -9.112 -4.063 1.00 50.21 C ATOM 712 NZ LYS A 54 -7.503 -9.584 -2.720 1.00 49.70 N ATOM 0 H LYS A 54 -3.159 -6.923 -6.464 1.00 49.53 H new ATOM 0 HA LYS A 54 -5.475 -5.486 -7.351 1.00 50.07 H new ATOM 0 HB2 LYS A 54 -4.292 -6.098 -4.620 1.00 49.82 H new ATOM 0 HB3 LYS A 54 -5.807 -5.245 -4.843 1.00 49.82 H new ATOM 0 HG2 LYS A 54 -6.748 -7.219 -6.023 1.00 49.82 H new ATOM 0 HG3 LYS A 54 -5.233 -8.072 -5.808 1.00 49.82 H new ATOM 0 HD2 LYS A 54 -5.475 -7.872 -3.331 1.00 49.82 H new ATOM 0 HD3 LYS A 54 -6.995 -7.027 -3.550 1.00 49.82 H new ATOM 0 HE2 LYS A 54 -7.939 -9.013 -4.712 1.00 50.21 H new ATOM 0 HE3 LYS A 54 -6.417 -9.858 -4.516 1.00 50.21 H new ATOM 0 HZ1 LYS A 54 -7.996 -10.495 -2.815 1.00 49.70 H new ATOM 0 HZ2 LYS A 54 -6.671 -9.703 -2.108 1.00 49.70 H new ATOM 0 HZ3 LYS A 54 -8.146 -8.884 -2.297 1.00 49.70 H new