USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=6 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= 0.853 K(o=0.85,f=-0.55) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc=-0.00272 K(o=-0.0027,f=-1.1) USER MOD Single : A 35 SER OG : rot 180:sc= 0.227 USER MOD Single : A 38 GLN : amide:sc= -0.0339 X(o=-0.034,f=-0.15) USER MOD Single : A 40 MET CE :methyl -135:sc= -0.0215 (180deg=-0.294) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -167:sc= -0.311 (180deg=-0.681) USER MOD Single : A 45 ASN : amide:sc= -0.0258 K(o=-0.026,f=-1.2!) USER MOD Single : A 49 TYR OH : rot -38:sc= 0.819 USER MOD Single : A 50 SER OG : rot -61:sc= 0.0363 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 105 N ALA A 17 3.897 2.362 -4.124 1.00 49.53 N ATOM 106 CA ALA A 17 3.422 1.520 -5.216 1.00 50.07 C ATOM 107 C ALA A 17 4.529 1.257 -6.229 1.00 50.51 C ATOM 108 O ALA A 17 4.749 0.117 -6.638 1.00 49.49 O ATOM 109 CB ALA A 17 2.220 2.162 -5.894 1.00 49.73 C ATOM 0 HA ALA A 17 3.117 0.561 -4.796 1.00 50.07 H new ATOM 0 HB1 ALA A 17 1.876 1.522 -6.707 1.00 49.73 H new ATOM 0 HB2 ALA A 17 1.417 2.289 -5.168 1.00 49.73 H new ATOM 0 HB3 ALA A 17 2.505 3.135 -6.294 1.00 49.73 H new ATOM 115 N LYS A 18 5.223 2.316 -6.629 1.00 49.53 N ATOM 116 CA LYS A 18 6.306 2.201 -7.599 1.00 50.07 C ATOM 117 C LYS A 18 7.450 1.361 -7.049 1.00 50.51 C ATOM 118 O LYS A 18 8.083 0.600 -7.782 1.00 49.49 O ATOM 119 CB LYS A 18 6.816 3.587 -8.000 1.00 49.82 C ATOM 120 CG LYS A 18 5.843 4.394 -8.849 1.00 49.82 C ATOM 121 CD LYS A 18 6.402 5.770 -9.174 1.00 49.82 C ATOM 122 CE LYS A 18 5.419 6.589 -9.998 1.00 50.21 C ATOM 123 NZ LYS A 18 5.952 7.939 -10.322 1.00 49.70 N ATOM 0 H LYS A 18 5.055 3.265 -6.296 1.00 49.53 H new ATOM 0 HA LYS A 18 5.910 1.701 -8.483 1.00 50.07 H new ATOM 0 HB2 LYS A 18 7.046 4.152 -7.096 1.00 49.82 H new ATOM 0 HB3 LYS A 18 7.750 3.472 -8.550 1.00 49.82 H new ATOM 0 HG2 LYS A 18 5.633 3.857 -9.774 1.00 49.82 H new ATOM 0 HG3 LYS A 18 4.896 4.500 -8.319 1.00 49.82 H new ATOM 0 HD2 LYS A 18 6.632 6.298 -8.249 1.00 49.82 H new ATOM 0 HD3 LYS A 18 7.338 5.664 -9.722 1.00 49.82 H new ATOM 0 HE2 LYS A 18 5.190 6.058 -10.922 1.00 50.21 H new ATOM 0 HE3 LYS A 18 4.483 6.691 -9.449 1.00 50.21 H new ATOM 0 HZ1 LYS A 18 5.251 8.463 -10.884 1.00 49.70 H new ATOM 0 HZ2 LYS A 18 6.146 8.456 -9.441 1.00 49.70 H new ATOM 0 HZ3 LYS A 18 6.832 7.843 -10.868 1.00 49.70 H new ATOM 137 N GLN A 19 7.713 1.502 -5.755 1.00 49.53 N ATOM 138 CA GLN A 19 8.755 0.725 -5.095 1.00 50.07 C ATOM 139 C GLN A 19 8.469 -0.768 -5.185 1.00 50.51 C ATOM 140 O GLN A 19 9.342 -1.557 -5.548 1.00 49.49 O ATOM 141 CB GLN A 19 8.884 1.138 -3.626 1.00 49.82 C ATOM 142 CG GLN A 19 10.017 0.452 -2.883 1.00 49.82 C ATOM 143 CD GLN A 19 11.381 0.844 -3.417 1.00 50.55 C ATOM 144 OE1 GLN A 19 11.602 1.991 -3.813 1.00 49.45 O ATOM 145 NE2 GLN A 19 12.305 -0.111 -3.435 1.00 49.38 N ATOM 0 H GLN A 19 7.218 2.149 -5.141 1.00 49.53 H new ATOM 0 HA GLN A 19 9.694 0.929 -5.609 1.00 50.07 H new ATOM 0 HB2 GLN A 19 9.032 2.217 -3.575 1.00 49.82 H new ATOM 0 HB3 GLN A 19 7.946 0.921 -3.116 1.00 49.82 H new ATOM 0 HG2 GLN A 19 9.958 0.704 -1.824 1.00 49.82 H new ATOM 0 HG3 GLN A 19 9.897 -0.629 -2.960 1.00 49.82 H new ATOM 0 HE21 GLN A 19 12.078 -1.046 -3.097 1.00 49.38 H new ATOM 0 HE22 GLN A 19 13.241 0.091 -3.786 1.00 49.38 H new ATOM 154 N ALA A 20 7.240 -1.151 -4.852 1.00 49.53 N ATOM 155 CA ALA A 20 6.831 -2.549 -4.912 1.00 50.07 C ATOM 156 C ALA A 20 6.861 -3.071 -6.343 1.00 50.51 C ATOM 157 O ALA A 20 7.241 -4.216 -6.588 1.00 49.49 O ATOM 158 CB ALA A 20 5.443 -2.721 -4.311 1.00 49.73 C ATOM 0 H ALA A 20 6.510 -0.512 -4.538 1.00 49.53 H new ATOM 0 HA ALA A 20 7.541 -3.134 -4.327 1.00 50.07 H new ATOM 0 HB1 ALA A 20 5.151 -3.770 -4.363 1.00 49.73 H new ATOM 0 HB2 ALA A 20 5.455 -2.399 -3.270 1.00 49.73 H new ATOM 0 HB3 ALA A 20 4.727 -2.117 -4.869 1.00 49.73 H new ATOM 164 N PHE A 21 6.458 -2.224 -7.284 1.00 49.53 N ATOM 165 CA PHE A 21 6.441 -2.598 -8.693 1.00 50.07 C ATOM 166 C PHE A 21 7.847 -2.884 -9.205 1.00 50.51 C ATOM 167 O PHE A 21 8.080 -3.884 -9.885 1.00 49.49 O ATOM 168 CB PHE A 21 5.792 -1.495 -9.531 1.00 49.82 C ATOM 169 CG PHE A 21 4.322 -1.324 -9.273 1.00 50.00 C ATOM 170 CD1 PHE A 21 3.607 -2.290 -8.582 1.00 49.88 C ATOM 171 CD2 PHE A 21 3.651 -0.196 -9.720 1.00 49.88 C ATOM 172 CE1 PHE A 21 2.254 -2.134 -8.343 1.00 49.88 C ATOM 173 CE2 PHE A 21 2.300 -0.036 -9.482 1.00 49.88 C ATOM 174 CZ PHE A 21 1.601 -1.007 -8.794 1.00 49.88 C ATOM 0 H PHE A 21 6.139 -1.274 -7.096 1.00 49.53 H new ATOM 0 HA PHE A 21 5.852 -3.510 -8.788 1.00 50.07 H new ATOM 0 HB2 PHE A 21 6.299 -0.552 -9.329 1.00 49.82 H new ATOM 0 HB3 PHE A 21 5.943 -1.718 -10.587 1.00 49.82 H new ATOM 0 HD1 PHE A 21 4.113 -3.175 -8.226 1.00 49.88 H new ATOM 0 HD2 PHE A 21 4.191 0.567 -10.261 1.00 49.88 H new ATOM 0 HE1 PHE A 21 1.709 -2.895 -7.803 1.00 49.88 H new ATOM 0 HE2 PHE A 21 1.791 0.849 -9.834 1.00 49.88 H new ATOM 0 HZ PHE A 21 0.544 -0.884 -8.609 1.00 49.88 H new ATOM 184 N LYS A 22 8.783 -2.002 -8.872 1.00 49.53 N ATOM 185 CA LYS A 22 10.161 -2.139 -9.327 1.00 50.07 C ATOM 186 C LYS A 22 10.814 -3.385 -8.742 1.00 50.51 C ATOM 187 O LYS A 22 11.522 -4.112 -9.440 1.00 49.49 O ATOM 188 CB LYS A 22 10.974 -0.897 -8.956 1.00 49.82 C ATOM 189 CG LYS A 22 10.630 0.345 -9.769 1.00 49.82 C ATOM 190 CD LYS A 22 11.456 1.543 -9.324 1.00 49.82 C ATOM 191 CE LYS A 22 11.097 2.789 -10.120 1.00 50.21 C ATOM 192 NZ LYS A 22 11.912 3.965 -9.710 1.00 49.70 N ATOM 0 H LYS A 22 8.612 -1.184 -8.288 1.00 49.53 H new ATOM 0 HA LYS A 22 10.144 -2.241 -10.412 1.00 50.07 H new ATOM 0 HB2 LYS A 22 10.820 -0.679 -7.899 1.00 49.82 H new ATOM 0 HB3 LYS A 22 12.033 -1.119 -9.085 1.00 49.82 H new ATOM 0 HG2 LYS A 22 10.808 0.151 -10.827 1.00 49.82 H new ATOM 0 HG3 LYS A 22 9.569 0.571 -9.660 1.00 49.82 H new ATOM 0 HD2 LYS A 22 11.291 1.727 -8.262 1.00 49.82 H new ATOM 0 HD3 LYS A 22 12.516 1.323 -9.448 1.00 49.82 H new ATOM 0 HE2 LYS A 22 11.247 2.596 -11.182 1.00 50.21 H new ATOM 0 HE3 LYS A 22 10.040 3.015 -9.983 1.00 50.21 H new ATOM 0 HZ1 LYS A 22 11.636 4.793 -10.276 1.00 49.70 H new ATOM 0 HZ2 LYS A 22 11.750 4.165 -8.702 1.00 49.70 H new ATOM 0 HZ3 LYS A 22 12.920 3.760 -9.865 1.00 49.70 H new ATOM 206 N GLU A 23 10.572 -3.626 -7.458 1.00 49.53 N ATOM 207 CA GLU A 23 11.143 -4.780 -6.775 1.00 50.07 C ATOM 208 C GLU A 23 10.593 -6.083 -7.340 1.00 50.51 C ATOM 209 O GLU A 23 11.327 -7.057 -7.511 1.00 49.49 O ATOM 210 CB GLU A 23 10.869 -4.702 -5.272 1.00 49.82 C ATOM 211 CG GLU A 23 11.666 -3.630 -4.542 1.00 49.72 C ATOM 212 CD GLU A 23 11.280 -3.555 -3.091 1.00 50.62 C ATOM 213 OE1 GLU A 23 10.479 -4.353 -2.667 1.00 49.24 O ATOM 214 OE2 GLU A 23 11.867 -2.773 -2.380 1.00 49.24 O ATOM 0 H GLU A 23 9.984 -3.037 -6.869 1.00 49.53 H new ATOM 0 HA GLU A 23 12.220 -4.765 -6.940 1.00 50.07 H new ATOM 0 HB2 GLU A 23 9.806 -4.515 -5.118 1.00 49.82 H new ATOM 0 HB3 GLU A 23 11.091 -5.671 -4.824 1.00 49.82 H new ATOM 0 HG2 GLU A 23 12.731 -3.845 -4.626 1.00 49.72 H new ATOM 0 HG3 GLU A 23 11.498 -2.663 -5.016 1.00 49.72 H new ATOM 221 N ALA A 24 9.296 -6.095 -7.630 1.00 49.53 N ATOM 222 CA ALA A 24 8.662 -7.248 -8.258 1.00 50.07 C ATOM 223 C ALA A 24 9.206 -7.478 -9.662 1.00 50.51 C ATOM 224 O ALA A 24 9.476 -8.614 -10.056 1.00 49.49 O ATOM 225 CB ALA A 24 7.152 -7.068 -8.294 1.00 49.73 C ATOM 0 H ALA A 24 8.663 -5.318 -7.440 1.00 49.53 H new ATOM 0 HA ALA A 24 8.895 -8.129 -7.660 1.00 50.07 H new ATOM 0 HB1 ALA A 24 6.693 -7.937 -8.766 1.00 49.73 H new ATOM 0 HB2 ALA A 24 6.774 -6.965 -7.277 1.00 49.73 H new ATOM 0 HB3 ALA A 24 6.906 -6.173 -8.865 1.00 49.73 H new ATOM 231 N LEU A 25 9.364 -6.394 -10.415 1.00 49.53 N ATOM 232 CA LEU A 25 9.942 -6.469 -11.752 1.00 50.07 C ATOM 233 C LEU A 25 11.313 -7.130 -11.724 1.00 50.51 C ATOM 234 O LEU A 25 11.618 -7.983 -12.559 1.00 49.49 O ATOM 235 CB LEU A 25 10.039 -5.066 -12.366 1.00 49.82 C ATOM 236 CG LEU A 25 10.423 -5.028 -13.850 1.00 49.91 C ATOM 237 CD1 LEU A 25 10.134 -3.650 -14.429 1.00 49.73 C ATOM 238 CD2 LEU A 25 11.894 -5.380 -14.003 1.00 49.73 C ATOM 0 H LEU A 25 9.100 -5.453 -10.122 1.00 49.53 H new ATOM 0 HA LEU A 25 9.287 -7.083 -12.370 1.00 50.07 H new ATOM 0 HB2 LEU A 25 9.078 -4.566 -12.243 1.00 49.82 H new ATOM 0 HB3 LEU A 25 10.773 -4.490 -11.802 1.00 49.82 H new ATOM 0 HG LEU A 25 9.829 -5.759 -14.398 1.00 49.91 H new ATOM 0 HD11 LEU A 25 10.410 -3.633 -15.483 1.00 49.73 H new ATOM 0 HD12 LEU A 25 9.071 -3.429 -14.329 1.00 49.73 H new ATOM 0 HD13 LEU A 25 10.713 -2.900 -13.890 1.00 49.73 H new ATOM 0 HD21 LEU A 25 12.167 -5.353 -15.058 1.00 49.73 H new ATOM 0 HD22 LEU A 25 12.500 -4.660 -13.453 1.00 49.73 H new ATOM 0 HD23 LEU A 25 12.072 -6.380 -13.608 1.00 49.73 H new ATOM 250 N LYS A 26 12.137 -6.734 -10.760 1.00 49.53 N ATOM 251 CA LYS A 26 13.470 -7.305 -10.608 1.00 50.07 C ATOM 252 C LYS A 26 13.398 -8.765 -10.179 1.00 50.51 C ATOM 253 O LYS A 26 14.181 -9.597 -10.637 1.00 49.49 O ATOM 254 CB LYS A 26 14.285 -6.498 -9.597 1.00 49.82 C ATOM 255 CG LYS A 26 14.677 -5.106 -10.072 1.00 49.82 C ATOM 256 CD LYS A 26 15.452 -4.354 -9.000 1.00 49.82 C ATOM 257 CE LYS A 26 15.794 -2.942 -9.452 1.00 50.21 C ATOM 258 NZ LYS A 26 16.541 -2.189 -8.408 1.00 49.70 N ATOM 0 H LYS A 26 11.905 -6.019 -10.071 1.00 49.53 H new ATOM 0 HA LYS A 26 13.965 -7.260 -11.578 1.00 50.07 H new ATOM 0 HB2 LYS A 26 13.709 -6.405 -8.676 1.00 49.82 H new ATOM 0 HB3 LYS A 26 15.190 -7.053 -9.353 1.00 49.82 H new ATOM 0 HG2 LYS A 26 15.283 -5.185 -10.974 1.00 49.82 H new ATOM 0 HG3 LYS A 26 13.781 -4.544 -10.338 1.00 49.82 H new ATOM 0 HD2 LYS A 26 14.862 -4.312 -8.084 1.00 49.82 H new ATOM 0 HD3 LYS A 26 16.369 -4.895 -8.764 1.00 49.82 H new ATOM 0 HE2 LYS A 26 16.390 -2.987 -10.363 1.00 50.21 H new ATOM 0 HE3 LYS A 26 14.876 -2.408 -9.698 1.00 50.21 H new ATOM 0 HZ1 LYS A 26 16.754 -1.232 -8.756 1.00 49.70 H new ATOM 0 HZ2 LYS A 26 15.962 -2.123 -7.547 1.00 49.70 H new ATOM 0 HZ3 LYS A 26 17.429 -2.685 -8.191 1.00 49.70 H new ATOM 272 N GLU A 27 12.453 -9.071 -9.296 1.00 49.53 N ATOM 273 CA GLU A 27 12.262 -10.436 -8.821 1.00 50.07 C ATOM 274 C GLU A 27 11.908 -11.374 -9.967 1.00 50.51 C ATOM 275 O GLU A 27 12.342 -12.526 -9.996 1.00 49.49 O ATOM 276 CB GLU A 27 11.171 -10.481 -7.748 1.00 49.82 C ATOM 277 CG GLU A 27 10.920 -11.865 -7.165 1.00 49.72 C ATOM 278 CD GLU A 27 12.112 -12.357 -6.393 1.00 50.62 C ATOM 279 OE1 GLU A 27 13.001 -11.578 -6.149 1.00 49.24 O ATOM 280 OE2 GLU A 27 12.084 -13.481 -5.948 1.00 49.24 O ATOM 0 H GLU A 27 11.807 -8.391 -8.895 1.00 49.53 H new ATOM 0 HA GLU A 27 13.203 -10.772 -8.385 1.00 50.07 H new ATOM 0 HB2 GLU A 27 11.445 -9.804 -6.939 1.00 49.82 H new ATOM 0 HB3 GLU A 27 10.241 -10.106 -8.176 1.00 49.82 H new ATOM 0 HG2 GLU A 27 10.048 -11.834 -6.511 1.00 49.72 H new ATOM 0 HG3 GLU A 27 10.691 -12.564 -7.969 1.00 49.72 H new ATOM 287 N LYS A 28 11.117 -10.875 -10.911 1.00 49.53 N ATOM 288 CA LYS A 28 10.721 -11.661 -12.073 1.00 50.07 C ATOM 289 C LYS A 28 11.688 -11.453 -13.233 1.00 50.51 C ATOM 290 O LYS A 28 11.479 -11.976 -14.328 1.00 49.49 O ATOM 291 CB LYS A 28 9.298 -11.301 -12.504 1.00 49.82 C ATOM 292 CG LYS A 28 8.214 -11.758 -11.538 1.00 49.82 C ATOM 293 CD LYS A 28 8.177 -13.274 -11.423 1.00 49.82 C ATOM 294 CE LYS A 28 7.073 -13.733 -10.482 1.00 50.21 C ATOM 295 NZ LYS A 28 7.044 -15.214 -10.337 1.00 49.70 N ATOM 0 H LYS A 28 10.737 -9.928 -10.894 1.00 49.53 H new ATOM 0 HA LYS A 28 10.749 -12.713 -11.789 1.00 50.07 H new ATOM 0 HB2 LYS A 28 9.230 -10.220 -12.622 1.00 49.82 H new ATOM 0 HB3 LYS A 28 9.105 -11.741 -13.482 1.00 49.82 H new ATOM 0 HG2 LYS A 28 8.392 -11.321 -10.555 1.00 49.82 H new ATOM 0 HG3 LYS A 28 7.245 -11.393 -11.878 1.00 49.82 H new ATOM 0 HD2 LYS A 28 8.022 -13.711 -12.409 1.00 49.82 H new ATOM 0 HD3 LYS A 28 9.139 -13.637 -11.061 1.00 49.82 H new ATOM 0 HE2 LYS A 28 7.218 -13.276 -9.503 1.00 50.21 H new ATOM 0 HE3 LYS A 28 6.110 -13.386 -10.857 1.00 50.21 H new ATOM 0 HZ1 LYS A 28 6.278 -15.484 -9.688 1.00 49.70 H new ATOM 0 HZ2 LYS A 28 6.880 -15.651 -11.267 1.00 49.70 H new ATOM 0 HZ3 LYS A 28 7.954 -15.543 -9.955 1.00 49.70 H new ATOM 309 N ARG A 29 12.745 -10.688 -12.985 1.00 49.53 N ATOM 310 CA ARG A 29 13.731 -10.388 -14.017 1.00 50.07 C ATOM 311 C ARG A 29 13.060 -10.120 -15.358 1.00 50.51 C ATOM 312 O ARG A 29 13.378 -10.760 -16.361 1.00 49.49 O ATOM 313 CB ARG A 29 14.792 -11.472 -14.131 1.00 49.82 C ATOM 314 CG ARG A 29 15.668 -11.641 -12.900 1.00 49.82 C ATOM 315 CD ARG A 29 16.755 -12.642 -13.055 1.00 50.20 C ATOM 316 NE ARG A 29 17.543 -12.866 -11.854 1.00 49.30 N ATOM 317 CZ ARG A 29 18.543 -13.764 -11.751 1.00 50.64 C ATOM 318 NH1 ARG A 29 18.855 -14.549 -12.759 1.00 49.20 N ATOM 319 NH2 ARG A 29 19.188 -13.852 -10.601 1.00 49.20 N ATOM 0 H ARG A 29 12.941 -10.264 -12.078 1.00 49.53 H new ATOM 0 HA ARG A 29 14.245 -9.476 -13.713 1.00 50.07 H new ATOM 0 HB2 ARG A 29 14.300 -12.421 -14.342 1.00 49.82 H new ATOM 0 HB3 ARG A 29 15.430 -11.247 -14.985 1.00 49.82 H new ATOM 0 HG2 ARG A 29 16.111 -10.677 -12.649 1.00 49.82 H new ATOM 0 HG3 ARG A 29 15.039 -11.932 -12.058 1.00 49.82 H new ATOM 0 HD2 ARG A 29 16.317 -13.589 -13.369 1.00 50.20 H new ATOM 0 HD3 ARG A 29 17.420 -12.317 -13.855 1.00 50.20 H new ATOM 0 HE ARG A 29 17.324 -12.304 -11.031 1.00 49.30 H new ATOM 0 HH11 ARG A 29 18.337 -14.484 -13.635 1.00 49.20 H new ATOM 0 HH12 ARG A 29 19.615 -15.223 -12.664 1.00 49.20 H new ATOM 0 HH21 ARG A 29 18.925 -13.250 -9.821 1.00 49.20 H new ATOM 0 HH22 ARG A 29 19.949 -14.522 -10.493 1.00 49.20 H new ATOM 333 N VAL A 30 12.132 -9.169 -15.371 1.00 49.53 N ATOM 334 CA VAL A 30 11.398 -8.831 -16.584 1.00 50.07 C ATOM 335 C VAL A 30 12.321 -8.235 -17.639 1.00 50.51 C ATOM 336 O VAL A 30 12.998 -7.237 -17.391 1.00 49.49 O ATOM 337 CB VAL A 30 10.254 -7.841 -16.295 1.00 49.91 C ATOM 338 CG1 VAL A 30 9.539 -7.463 -17.585 1.00 49.73 C ATOM 339 CG2 VAL A 30 9.272 -8.437 -15.299 1.00 49.73 C ATOM 0 H VAL A 30 11.870 -8.618 -14.553 1.00 49.53 H new ATOM 0 HA VAL A 30 10.973 -9.760 -16.963 1.00 50.07 H new ATOM 0 HB VAL A 30 10.682 -6.938 -15.859 1.00 49.91 H new ATOM 0 HG11 VAL A 30 8.734 -6.763 -17.363 1.00 49.73 H new ATOM 0 HG12 VAL A 30 10.247 -6.996 -18.270 1.00 49.73 H new ATOM 0 HG13 VAL A 30 9.124 -8.359 -18.047 1.00 49.73 H new ATOM 0 HG21 VAL A 30 8.471 -7.724 -15.107 1.00 49.73 H new ATOM 0 HG22 VAL A 30 8.850 -9.355 -15.709 1.00 49.73 H new ATOM 0 HG23 VAL A 30 9.790 -8.660 -14.366 1.00 49.73 H new ATOM 349 N PRO A 31 12.341 -8.850 -18.816 1.00 49.71 N ATOM 350 CA PRO A 31 13.232 -8.422 -19.889 1.00 50.02 C ATOM 351 C PRO A 31 13.037 -6.945 -20.209 1.00 50.51 C ATOM 352 O PRO A 31 11.922 -6.428 -20.141 1.00 49.49 O ATOM 353 CB PRO A 31 12.854 -9.326 -21.074 1.00 49.82 C ATOM 354 CG PRO A 31 12.273 -10.563 -20.448 1.00 49.82 C ATOM 355 CD PRO A 31 11.395 -9.881 -19.260 1.00 50.00 C ATOM 0 HA PRO A 31 14.286 -8.516 -19.627 1.00 50.02 H new ATOM 0 HB2 PRO A 31 12.132 -8.838 -21.728 1.00 49.82 H new ATOM 0 HB3 PRO A 31 13.726 -9.564 -21.683 1.00 49.82 H new ATOM 0 HG2 PRO A 31 11.661 -11.136 -21.144 1.00 49.82 H new ATOM 0 HG3 PRO A 31 13.039 -11.238 -20.067 1.00 49.82 H new ATOM 0 HD2 PRO A 31 10.457 -9.460 -19.622 1.00 50.00 H new ATOM 0 HD3 PRO A 31 11.143 -10.587 -18.468 1.00 50.00 H new ATOM 363 N SER A 32 14.126 -6.272 -20.560 1.00 49.53 N ATOM 364 CA SER A 32 14.075 -4.857 -20.908 1.00 50.07 C ATOM 365 C SER A 32 13.310 -4.638 -22.208 1.00 50.51 C ATOM 366 O SER A 32 12.904 -3.518 -22.519 1.00 49.49 O ATOM 367 CB SER A 32 15.478 -4.295 -21.021 1.00 50.05 C ATOM 368 OG SER A 32 16.184 -4.852 -22.094 1.00 49.34 O ATOM 0 H SER A 32 15.057 -6.684 -20.611 1.00 49.53 H new ATOM 0 HA SER A 32 13.546 -4.331 -20.113 1.00 50.07 H new ATOM 0 HB2 SER A 32 15.426 -3.213 -21.145 1.00 50.05 H new ATOM 0 HB3 SER A 32 16.020 -4.484 -20.094 1.00 50.05 H new ATOM 0 HG SER A 32 17.082 -4.462 -22.132 1.00 49.34 H new ATOM 374 N ASN A 33 13.117 -5.713 -22.963 1.00 49.53 N ATOM 375 CA ASN A 33 12.392 -5.642 -24.225 1.00 50.07 C ATOM 376 C ASN A 33 10.901 -5.871 -24.019 1.00 50.51 C ATOM 377 O ASN A 33 10.109 -5.763 -24.956 1.00 49.49 O ATOM 378 CB ASN A 33 12.939 -6.634 -25.237 1.00 49.82 C ATOM 379 CG ASN A 33 14.306 -6.280 -25.752 1.00 50.55 C ATOM 380 OD1 ASN A 33 14.696 -5.108 -25.783 1.00 49.45 O ATOM 381 ND2 ASN A 33 15.005 -7.278 -26.231 1.00 49.38 N ATOM 0 H ASN A 33 13.453 -6.645 -22.722 1.00 49.53 H new ATOM 0 HA ASN A 33 12.536 -4.636 -24.620 1.00 50.07 H new ATOM 0 HB2 ASN A 33 12.978 -7.622 -24.779 1.00 49.82 H new ATOM 0 HB3 ASN A 33 12.249 -6.699 -26.078 1.00 49.82 H new ATOM 0 HD21 ASN A 33 15.917 -7.105 -26.654 1.00 49.38 H new ATOM 0 HD22 ASN A 33 14.638 -8.228 -26.181 1.00 49.38 H new ATOM 388 N ALA A 34 10.521 -6.188 -22.785 1.00 49.53 N ATOM 389 CA ALA A 34 9.119 -6.399 -22.444 1.00 50.07 C ATOM 390 C ALA A 34 8.375 -5.075 -22.330 1.00 50.51 C ATOM 391 O ALA A 34 8.935 -4.074 -21.883 1.00 49.49 O ATOM 392 CB ALA A 34 9.002 -7.191 -21.151 1.00 49.73 C ATOM 0 H ALA A 34 11.166 -6.304 -22.004 1.00 49.53 H new ATOM 0 HA ALA A 34 8.658 -6.973 -23.248 1.00 50.07 H new ATOM 0 HB1 ALA A 34 7.950 -7.340 -20.910 1.00 49.73 H new ATOM 0 HB2 ALA A 34 9.487 -8.159 -21.272 1.00 49.73 H new ATOM 0 HB3 ALA A 34 9.485 -6.642 -20.343 1.00 49.73 H new ATOM 398 N SER A 35 7.109 -5.076 -22.734 1.00 49.53 N ATOM 399 CA SER A 35 6.288 -3.873 -22.681 1.00 50.07 C ATOM 400 C SER A 35 5.931 -3.511 -21.246 1.00 50.51 C ATOM 401 O SER A 35 6.082 -4.324 -20.334 1.00 49.49 O ATOM 402 CB SER A 35 5.029 -4.065 -23.506 1.00 50.05 C ATOM 403 OG SER A 35 4.150 -4.984 -22.917 1.00 49.34 O ATOM 0 H SER A 35 6.629 -5.898 -23.102 1.00 49.53 H new ATOM 0 HA SER A 35 6.866 -3.049 -23.099 1.00 50.07 H new ATOM 0 HB2 SER A 35 4.524 -3.106 -23.626 1.00 50.05 H new ATOM 0 HB3 SER A 35 5.299 -4.410 -24.504 1.00 50.05 H new ATOM 0 HG SER A 35 3.352 -5.078 -23.477 1.00 49.34 H new ATOM 409 N TRP A 36 5.457 -2.285 -21.050 1.00 49.53 N ATOM 410 CA TRP A 36 5.024 -1.832 -19.734 1.00 50.07 C ATOM 411 C TRP A 36 3.941 -2.743 -19.167 1.00 50.51 C ATOM 412 O TRP A 36 3.987 -3.124 -17.998 1.00 49.49 O ATOM 413 CB TRP A 36 4.510 -0.393 -19.807 1.00 49.82 C ATOM 414 CG TRP A 36 4.065 0.152 -18.484 1.00 49.97 C ATOM 415 CD1 TRP A 36 4.849 0.754 -17.545 1.00 50.03 C ATOM 416 CD2 TRP A 36 2.734 0.146 -17.954 1.00 49.98 C ATOM 417 NE1 TRP A 36 4.090 1.122 -16.462 1.00 49.39 N ATOM 418 CE2 TRP A 36 2.786 0.760 -16.690 1.00 50.13 C ATOM 419 CE3 TRP A 36 1.502 -0.320 -18.429 1.00 49.88 C ATOM 420 CZ2 TRP A 36 1.663 0.920 -15.895 1.00 49.88 C ATOM 421 CZ3 TRP A 36 0.374 -0.159 -17.631 1.00 49.88 C ATOM 422 CH2 TRP A 36 0.453 0.444 -16.401 1.00 49.88 C ATOM 0 H TRP A 36 5.363 -1.587 -21.787 1.00 49.53 H new ATOM 0 HA TRP A 36 5.886 -1.869 -19.068 1.00 50.07 H new ATOM 0 HB2 TRP A 36 5.297 0.246 -20.207 1.00 49.82 H new ATOM 0 HB3 TRP A 36 3.676 -0.349 -20.508 1.00 49.82 H new ATOM 0 HD1 TRP A 36 5.912 0.918 -17.639 1.00 50.03 H new ATOM 0 HE1 TRP A 36 4.438 1.588 -15.624 1.00 49.39 H new ATOM 0 HE3 TRP A 36 1.429 -0.795 -19.396 1.00 49.88 H new ATOM 0 HZ2 TRP A 36 1.721 1.393 -14.926 1.00 49.88 H new ATOM 0 HZ3 TRP A 36 -0.582 -0.515 -17.986 1.00 49.88 H new ATOM 0 HH2 TRP A 36 -0.444 0.553 -15.810 1.00 49.88 H new ATOM 433 N GLU A 37 2.969 -3.089 -20.002 1.00 49.53 N ATOM 434 CA GLU A 37 1.881 -3.969 -19.590 1.00 50.07 C ATOM 435 C GLU A 37 2.401 -5.353 -19.223 1.00 50.51 C ATOM 436 O GLU A 37 1.982 -5.938 -18.224 1.00 49.49 O ATOM 437 CB GLU A 37 0.831 -4.077 -20.698 1.00 49.82 C ATOM 438 CG GLU A 37 0.018 -2.810 -20.921 1.00 49.72 C ATOM 439 CD GLU A 37 -0.888 -2.945 -22.113 1.00 50.62 C ATOM 440 OE1 GLU A 37 -0.817 -3.950 -22.779 1.00 49.24 O ATOM 441 OE2 GLU A 37 -1.728 -2.095 -22.295 1.00 49.24 O ATOM 0 H GLU A 37 2.911 -2.773 -20.970 1.00 49.53 H new ATOM 0 HA GLU A 37 1.417 -3.534 -18.705 1.00 50.07 H new ATOM 0 HB2 GLU A 37 1.330 -4.342 -21.630 1.00 49.82 H new ATOM 0 HB3 GLU A 37 0.150 -4.893 -20.458 1.00 49.82 H new ATOM 0 HG2 GLU A 37 -0.576 -2.595 -20.033 1.00 49.72 H new ATOM 0 HG3 GLU A 37 0.691 -1.965 -21.067 1.00 49.72 H new ATOM 448 N GLN A 38 3.313 -5.871 -20.037 1.00 49.53 N ATOM 449 CA GLN A 38 3.927 -7.167 -19.773 1.00 50.07 C ATOM 450 C GLN A 38 4.615 -7.186 -18.414 1.00 50.51 C ATOM 451 O GLN A 38 4.497 -8.151 -17.660 1.00 49.49 O ATOM 452 CB GLN A 38 4.938 -7.515 -20.870 1.00 49.82 C ATOM 453 CG GLN A 38 5.584 -8.880 -20.710 1.00 49.82 C ATOM 454 CD GLN A 38 4.584 -10.013 -20.846 1.00 50.55 C ATOM 455 OE1 GLN A 38 3.787 -10.046 -21.787 1.00 49.45 O ATOM 456 NE2 GLN A 38 4.618 -10.948 -19.903 1.00 49.38 N ATOM 0 H GLN A 38 3.644 -5.413 -20.886 1.00 49.53 H new ATOM 0 HA GLN A 38 3.133 -7.914 -19.767 1.00 50.07 H new ATOM 0 HB2 GLN A 38 4.437 -7.474 -21.837 1.00 49.82 H new ATOM 0 HB3 GLN A 38 5.719 -6.755 -20.883 1.00 49.82 H new ATOM 0 HG2 GLN A 38 6.367 -8.998 -21.459 1.00 49.82 H new ATOM 0 HG3 GLN A 38 6.065 -8.939 -19.734 1.00 49.82 H new ATOM 0 HE21 GLN A 38 5.294 -10.881 -19.142 1.00 49.38 H new ATOM 0 HE22 GLN A 38 3.968 -11.733 -19.940 1.00 49.38 H new ATOM 465 N ALA A 39 5.334 -6.112 -18.107 1.00 49.53 N ATOM 466 CA ALA A 39 6.008 -5.982 -16.820 1.00 50.07 C ATOM 467 C ALA A 39 5.007 -5.989 -15.672 1.00 50.51 C ATOM 468 O ALA A 39 5.210 -6.667 -14.664 1.00 49.49 O ATOM 469 CB ALA A 39 6.849 -4.715 -16.787 1.00 49.73 C ATOM 0 H ALA A 39 5.465 -5.317 -18.733 1.00 49.53 H new ATOM 0 HA ALA A 39 6.667 -6.842 -16.696 1.00 50.07 H new ATOM 0 HB1 ALA A 39 7.345 -4.633 -15.820 1.00 49.73 H new ATOM 0 HB2 ALA A 39 7.599 -4.755 -17.577 1.00 49.73 H new ATOM 0 HB3 ALA A 39 6.207 -3.848 -16.940 1.00 49.73 H new ATOM 475 N MET A 40 3.928 -5.231 -15.829 1.00 49.53 N ATOM 476 CA MET A 40 2.898 -5.141 -14.801 1.00 50.07 C ATOM 477 C MET A 40 2.231 -6.491 -14.571 1.00 50.51 C ATOM 478 O MET A 40 1.852 -6.824 -13.447 1.00 49.49 O ATOM 479 CB MET A 40 1.855 -4.095 -15.189 1.00 49.82 C ATOM 480 CG MET A 40 2.355 -2.659 -15.141 1.00 49.86 C ATOM 481 SD MET A 40 2.965 -2.190 -13.510 1.00 49.91 S ATOM 482 CE MET A 40 1.452 -2.238 -12.555 1.00 49.78 C ATOM 0 H MET A 40 3.744 -4.669 -16.660 1.00 49.53 H new ATOM 0 HA MET A 40 3.376 -4.838 -13.869 1.00 50.07 H new ATOM 0 HB2 MET A 40 1.501 -4.310 -16.197 1.00 49.82 H new ATOM 0 HB3 MET A 40 0.998 -4.191 -14.523 1.00 49.82 H new ATOM 0 HG2 MET A 40 3.152 -2.531 -15.873 1.00 49.86 H new ATOM 0 HG3 MET A 40 1.547 -1.987 -15.429 1.00 49.86 H new ATOM 0 HE1 MET A 40 1.393 -1.352 -11.923 1.00 49.78 H new ATOM 0 HE2 MET A 40 0.596 -2.260 -13.230 1.00 49.78 H new ATOM 0 HE3 MET A 40 1.444 -3.131 -11.930 1.00 49.78 H new ATOM 492 N LYS A 41 2.091 -7.267 -15.640 1.00 49.53 N ATOM 493 CA LYS A 41 1.533 -8.611 -15.544 1.00 50.07 C ATOM 494 C LYS A 41 2.432 -9.522 -14.719 1.00 50.51 C ATOM 495 O LYS A 41 1.955 -10.286 -13.879 1.00 49.49 O ATOM 496 CB LYS A 41 1.321 -9.203 -16.938 1.00 49.82 C ATOM 497 CG LYS A 41 0.159 -8.593 -17.711 1.00 49.82 C ATOM 498 CD LYS A 41 0.031 -9.210 -19.095 1.00 49.82 C ATOM 499 CE LYS A 41 -1.123 -8.593 -19.873 1.00 50.21 C ATOM 500 NZ LYS A 41 -1.274 -9.202 -21.222 1.00 49.70 N ATOM 0 H LYS A 41 2.357 -6.988 -16.584 1.00 49.53 H new ATOM 0 HA LYS A 41 0.569 -8.537 -15.041 1.00 50.07 H new ATOM 0 HB2 LYS A 41 2.235 -9.073 -17.517 1.00 49.82 H new ATOM 0 HB3 LYS A 41 1.154 -10.276 -16.842 1.00 49.82 H new ATOM 0 HG2 LYS A 41 -0.768 -8.743 -17.157 1.00 49.82 H new ATOM 0 HG3 LYS A 41 0.305 -7.517 -17.802 1.00 49.82 H new ATOM 0 HD2 LYS A 41 0.961 -9.068 -19.646 1.00 49.82 H new ATOM 0 HD3 LYS A 41 -0.124 -10.285 -19.003 1.00 49.82 H new ATOM 0 HE2 LYS A 41 -2.048 -8.721 -19.312 1.00 50.21 H new ATOM 0 HE3 LYS A 41 -0.959 -7.520 -19.976 1.00 50.21 H new ATOM 0 HZ1 LYS A 41 -2.070 -8.754 -21.718 1.00 49.70 H new ATOM 0 HZ2 LYS A 41 -0.401 -9.058 -21.768 1.00 49.70 H new ATOM 0 HZ3 LYS A 41 -1.457 -10.221 -21.124 1.00 49.70 H new ATOM 514 N MET A 42 3.736 -9.436 -14.962 1.00 49.53 N ATOM 515 CA MET A 42 4.710 -10.206 -14.198 1.00 50.07 C ATOM 516 C MET A 42 4.729 -9.773 -12.737 1.00 50.51 C ATOM 517 O MET A 42 4.928 -10.593 -11.840 1.00 49.49 O ATOM 518 CB MET A 42 6.101 -10.056 -14.811 1.00 49.82 C ATOM 519 CG MET A 42 6.254 -10.690 -16.186 1.00 49.86 C ATOM 520 SD MET A 42 5.924 -12.463 -16.175 1.00 49.91 S ATOM 521 CE MET A 42 7.349 -13.067 -15.273 1.00 49.78 C ATOM 0 H MET A 42 4.143 -8.840 -15.683 1.00 49.53 H new ATOM 0 HA MET A 42 4.416 -11.255 -14.236 1.00 50.07 H new ATOM 0 HB2 MET A 42 6.340 -8.995 -14.885 1.00 49.82 H new ATOM 0 HB3 MET A 42 6.832 -10.501 -14.136 1.00 49.82 H new ATOM 0 HG2 MET A 42 5.574 -10.202 -16.884 1.00 49.86 H new ATOM 0 HG3 MET A 42 7.266 -10.515 -16.552 1.00 49.86 H new ATOM 0 HE1 MET A 42 7.415 -14.150 -15.379 1.00 49.78 H new ATOM 0 HE2 MET A 42 8.253 -12.608 -15.672 1.00 49.78 H new ATOM 0 HE3 MET A 42 7.247 -12.811 -14.218 1.00 49.78 H new ATOM 531 N ILE A 43 4.521 -8.483 -12.505 1.00 49.53 N ATOM 532 CA ILE A 43 4.437 -7.952 -11.149 1.00 50.07 C ATOM 533 C ILE A 43 3.234 -8.523 -10.408 1.00 50.51 C ATOM 534 O ILE A 43 3.340 -8.924 -9.250 1.00 49.49 O ATOM 535 CB ILE A 43 4.346 -6.415 -11.149 1.00 49.91 C ATOM 536 CG1 ILE A 43 5.671 -5.802 -11.611 1.00 49.82 C ATOM 537 CG2 ILE A 43 3.973 -5.904 -9.765 1.00 49.73 C ATOM 538 CD1 ILE A 43 5.582 -4.327 -11.930 1.00 49.73 C ATOM 0 H ILE A 43 4.407 -7.784 -13.239 1.00 49.53 H new ATOM 0 HA ILE A 43 5.351 -8.252 -10.637 1.00 50.07 H new ATOM 0 HB ILE A 43 3.565 -6.114 -11.847 1.00 49.91 H new ATOM 0 HG12 ILE A 43 6.420 -5.952 -10.834 1.00 49.82 H new ATOM 0 HG13 ILE A 43 6.018 -6.335 -12.496 1.00 49.82 H new ATOM 0 HG21 ILE A 43 3.913 -4.816 -9.783 1.00 49.73 H new ATOM 0 HG22 ILE A 43 3.007 -6.316 -9.473 1.00 49.73 H new ATOM 0 HG23 ILE A 43 4.732 -6.214 -9.046 1.00 49.73 H new ATOM 0 HD11 ILE A 43 6.559 -3.964 -12.250 1.00 49.73 H new ATOM 0 HD12 ILE A 43 4.857 -4.171 -12.729 1.00 49.73 H new ATOM 0 HD13 ILE A 43 5.266 -3.781 -11.041 1.00 49.73 H new ATOM 550 N ILE A 44 2.090 -8.555 -11.083 1.00 49.53 N ATOM 551 CA ILE A 44 0.877 -9.128 -10.510 1.00 50.07 C ATOM 552 C ILE A 44 1.035 -10.624 -10.271 1.00 50.51 C ATOM 553 O ILE A 44 0.521 -11.163 -9.290 1.00 49.49 O ATOM 554 CB ILE A 44 -0.343 -8.888 -11.417 1.00 49.91 C ATOM 555 CG1 ILE A 44 -0.702 -7.400 -11.449 1.00 49.82 C ATOM 556 CG2 ILE A 44 -1.528 -9.714 -10.941 1.00 49.73 C ATOM 557 CD1 ILE A 44 -1.697 -7.035 -12.526 1.00 49.73 C ATOM 0 H ILE A 44 1.977 -8.190 -12.029 1.00 49.53 H new ATOM 0 HA ILE A 44 0.712 -8.627 -9.556 1.00 50.07 H new ATOM 0 HB ILE A 44 -0.089 -9.201 -12.430 1.00 49.91 H new ATOM 0 HG12 ILE A 44 -1.109 -7.113 -10.479 1.00 49.82 H new ATOM 0 HG13 ILE A 44 0.209 -6.819 -11.597 1.00 49.82 H new ATOM 0 HG21 ILE A 44 -2.383 -9.533 -11.593 1.00 49.73 H new ATOM 0 HG22 ILE A 44 -1.268 -10.772 -10.968 1.00 49.73 H new ATOM 0 HG23 ILE A 44 -1.783 -9.429 -9.920 1.00 49.73 H new ATOM 0 HD11 ILE A 44 -1.901 -5.965 -12.485 1.00 49.73 H new ATOM 0 HD12 ILE A 44 -1.285 -7.289 -13.503 1.00 49.73 H new ATOM 0 HD13 ILE A 44 -2.623 -7.587 -12.368 1.00 49.73 H new ATOM 569 N ASN A 45 1.750 -11.290 -11.172 1.00 49.53 N ATOM 570 CA ASN A 45 1.947 -12.732 -11.079 1.00 50.07 C ATOM 571 C ASN A 45 3.007 -13.075 -10.038 1.00 50.51 C ATOM 572 O ASN A 45 3.277 -14.248 -9.779 1.00 49.49 O ATOM 573 CB ASN A 45 2.318 -13.329 -12.423 1.00 49.82 C ATOM 574 CG ASN A 45 1.175 -13.381 -13.399 1.00 50.55 C ATOM 575 OD1 ASN A 45 0.001 -13.347 -13.012 1.00 49.45 O ATOM 576 ND2 ASN A 45 1.511 -13.544 -14.653 1.00 49.38 N ATOM 0 H ASN A 45 2.203 -10.854 -11.975 1.00 49.53 H new ATOM 0 HA ASN A 45 0.999 -13.168 -10.764 1.00 50.07 H new ATOM 0 HB2 ASN A 45 3.129 -12.745 -12.858 1.00 49.82 H new ATOM 0 HB3 ASN A 45 2.699 -14.339 -12.269 1.00 49.82 H new ATOM 0 HD21 ASN A 45 0.788 -13.650 -15.365 1.00 49.38 H new ATOM 0 HD22 ASN A 45 2.496 -13.565 -14.919 1.00 49.38 H new ATOM 583 N ASP A 46 3.604 -12.047 -9.447 1.00 49.53 N ATOM 584 CA ASP A 46 4.594 -12.237 -8.394 1.00 50.07 C ATOM 585 C ASP A 46 3.935 -12.282 -7.021 1.00 50.51 C ATOM 586 O ASP A 46 3.584 -11.245 -6.457 1.00 49.49 O ATOM 587 CB ASP A 46 5.645 -11.125 -8.437 1.00 49.72 C ATOM 588 CG ASP A 46 6.758 -11.271 -7.409 1.00 50.62 C ATOM 589 OD1 ASP A 46 6.666 -12.148 -6.582 1.00 49.24 O ATOM 590 OD2 ASP A 46 7.760 -10.613 -7.551 1.00 49.24 O ATOM 0 H ASP A 46 3.419 -11.071 -9.680 1.00 49.53 H new ATOM 0 HA ASP A 46 5.086 -13.194 -8.568 1.00 50.07 H new ATOM 0 HB2 ASP A 46 6.088 -11.099 -9.433 1.00 49.72 H new ATOM 0 HB3 ASP A 46 5.149 -10.167 -8.284 1.00 49.72 H new ATOM 595 N PRO A 47 3.771 -13.487 -6.488 1.00 49.71 N ATOM 596 CA PRO A 47 3.053 -13.679 -5.234 1.00 50.02 C ATOM 597 C PRO A 47 3.636 -12.813 -4.126 1.00 50.51 C ATOM 598 O PRO A 47 2.928 -12.404 -3.206 1.00 49.49 O ATOM 599 CB PRO A 47 3.208 -15.181 -4.938 1.00 49.82 C ATOM 600 CG PRO A 47 3.375 -15.827 -6.285 1.00 49.82 C ATOM 601 CD PRO A 47 4.425 -14.720 -6.947 1.00 50.00 C ATOM 0 HA PRO A 47 2.006 -13.383 -5.298 1.00 50.02 H new ATOM 0 HB2 PRO A 47 4.071 -15.371 -4.300 1.00 49.82 H new ATOM 0 HB3 PRO A 47 2.334 -15.573 -4.418 1.00 49.82 H new ATOM 0 HG2 PRO A 47 3.797 -16.830 -6.226 1.00 49.82 H new ATOM 0 HG3 PRO A 47 2.438 -15.907 -6.837 1.00 49.82 H new ATOM 0 HD2 PRO A 47 5.442 -14.824 -6.568 1.00 50.00 H new ATOM 0 HD3 PRO A 47 4.481 -14.789 -8.033 1.00 50.00 H new ATOM 609 N ARG A 48 4.933 -12.536 -4.220 1.00 49.53 N ATOM 610 CA ARG A 48 5.632 -11.783 -3.185 1.00 50.07 C ATOM 611 C ARG A 48 5.084 -10.368 -3.068 1.00 50.51 C ATOM 612 O ARG A 48 5.063 -9.787 -1.981 1.00 49.49 O ATOM 613 CB ARG A 48 7.139 -11.781 -3.396 1.00 49.82 C ATOM 614 CG ARG A 48 7.936 -11.067 -2.315 1.00 49.82 C ATOM 615 CD ARG A 48 9.409 -11.182 -2.463 1.00 50.20 C ATOM 616 NE ARG A 48 10.173 -10.437 -1.476 1.00 49.30 N ATOM 617 CZ ARG A 48 11.513 -10.290 -1.497 1.00 50.64 C ATOM 618 NH1 ARG A 48 12.242 -10.863 -2.430 1.00 49.20 N ATOM 619 NH2 ARG A 48 12.077 -9.573 -0.542 1.00 49.20 N ATOM 0 H ARG A 48 5.521 -12.822 -5.003 1.00 49.53 H new ATOM 0 HA ARG A 48 5.447 -12.292 -2.239 1.00 50.07 H new ATOM 0 HB2 ARG A 48 7.484 -12.813 -3.459 1.00 49.82 H new ATOM 0 HB3 ARG A 48 7.356 -11.313 -4.356 1.00 49.82 H new ATOM 0 HG2 ARG A 48 7.664 -10.011 -2.317 1.00 49.82 H new ATOM 0 HG3 ARG A 48 7.648 -11.468 -1.343 1.00 49.82 H new ATOM 0 HD2 ARG A 48 9.687 -12.234 -2.401 1.00 50.20 H new ATOM 0 HD3 ARG A 48 9.690 -10.837 -3.458 1.00 50.20 H new ATOM 0 HE ARG A 48 9.659 -9.994 -0.714 1.00 49.30 H new ATOM 0 HH11 ARG A 48 11.794 -11.428 -3.152 1.00 49.20 H new ATOM 0 HH12 ARG A 48 13.255 -10.742 -2.432 1.00 49.20 H new ATOM 0 HH21 ARG A 48 11.501 -9.148 0.185 1.00 49.20 H new ATOM 0 HH22 ARG A 48 13.089 -9.444 -0.531 1.00 49.20 H new ATOM 633 N TYR A 49 4.640 -9.815 -4.192 1.00 49.53 N ATOM 634 CA TYR A 49 4.147 -8.443 -4.229 1.00 50.07 C ATOM 635 C TYR A 49 2.728 -8.383 -4.780 1.00 50.51 C ATOM 636 O TYR A 49 2.173 -7.302 -4.974 1.00 49.49 O ATOM 637 CB TYR A 49 5.074 -7.563 -5.069 1.00 49.82 C ATOM 638 CG TYR A 49 6.480 -7.453 -4.520 1.00 50.00 C ATOM 639 CD1 TYR A 49 6.779 -6.553 -3.509 1.00 49.88 C ATOM 640 CD2 TYR A 49 7.502 -8.250 -5.014 1.00 49.88 C ATOM 641 CE1 TYR A 49 8.061 -6.448 -3.004 1.00 49.88 C ATOM 642 CE2 TYR A 49 8.787 -8.154 -4.516 1.00 49.88 C ATOM 643 CZ TYR A 49 9.062 -7.250 -3.510 1.00 50.11 C ATOM 644 OH TYR A 49 10.341 -7.149 -3.010 1.00 49.46 O ATOM 0 H TYR A 49 4.612 -10.297 -5.091 1.00 49.53 H new ATOM 0 HA TYR A 49 4.132 -8.066 -3.206 1.00 50.07 H new ATOM 0 HB2 TYR A 49 5.120 -7.964 -6.081 1.00 49.82 H new ATOM 0 HB3 TYR A 49 4.644 -6.564 -5.141 1.00 49.82 H new ATOM 0 HD1 TYR A 49 5.997 -5.924 -3.110 1.00 49.88 H new ATOM 0 HD2 TYR A 49 7.290 -8.958 -5.802 1.00 49.88 H new ATOM 0 HE1 TYR A 49 8.278 -5.741 -2.217 1.00 49.88 H new ATOM 0 HE2 TYR A 49 9.571 -8.782 -4.911 1.00 49.88 H new ATOM 0 HH TYR A 49 10.544 -6.210 -2.818 1.00 49.46 H new ATOM 654 N SER A 50 2.146 -9.551 -5.031 1.00 49.53 N ATOM 655 CA SER A 50 0.787 -9.633 -5.554 1.00 50.07 C ATOM 656 C SER A 50 -0.210 -8.989 -4.599 1.00 50.51 C ATOM 657 O SER A 50 -1.261 -8.505 -5.018 1.00 49.49 O ATOM 658 CB SER A 50 0.413 -11.079 -5.811 1.00 50.05 C ATOM 659 OG SER A 50 0.342 -11.823 -4.626 1.00 49.34 O ATOM 0 H SER A 50 2.595 -10.455 -4.881 1.00 49.53 H new ATOM 0 HA SER A 50 0.752 -9.085 -6.495 1.00 50.07 H new ATOM 0 HB2 SER A 50 -0.549 -11.119 -6.322 1.00 50.05 H new ATOM 0 HB3 SER A 50 1.147 -11.530 -6.478 1.00 50.05 H new ATOM 0 HG SER A 50 1.218 -11.824 -4.187 1.00 49.34 H new ATOM 665 N ALA A 51 0.126 -8.985 -3.314 1.00 49.53 N ATOM 666 CA ALA A 51 -0.734 -8.389 -2.298 1.00 50.07 C ATOM 667 C ALA A 51 -0.899 -6.892 -2.525 1.00 50.51 C ATOM 668 O ALA A 51 -1.907 -6.303 -2.137 1.00 49.49 O ATOM 669 CB ALA A 51 -0.178 -8.660 -0.908 1.00 49.73 C ATOM 0 H ALA A 51 0.989 -9.389 -2.950 1.00 49.53 H new ATOM 0 HA ALA A 51 -1.719 -8.850 -2.377 1.00 50.07 H new ATOM 0 HB1 ALA A 51 -0.831 -8.209 -0.161 1.00 49.73 H new ATOM 0 HB2 ALA A 51 -0.124 -9.736 -0.741 1.00 49.73 H new ATOM 0 HB3 ALA A 51 0.820 -8.230 -0.825 1.00 49.73 H new ATOM 675 N LEU A 52 0.098 -6.282 -3.157 1.00 49.53 N ATOM 676 CA LEU A 52 0.072 -4.849 -3.425 1.00 50.07 C ATOM 677 C LEU A 52 -0.270 -4.566 -4.883 1.00 50.51 C ATOM 678 O LEU A 52 -0.877 -3.544 -5.200 1.00 49.49 O ATOM 679 CB LEU A 52 1.421 -4.217 -3.062 1.00 49.82 C ATOM 680 CG LEU A 52 1.837 -4.365 -1.592 1.00 49.91 C ATOM 681 CD1 LEU A 52 3.213 -3.752 -1.375 1.00 49.73 C ATOM 682 CD2 LEU A 52 0.801 -3.697 -0.700 1.00 49.73 C ATOM 0 H LEU A 52 0.935 -6.758 -3.493 1.00 49.53 H new ATOM 0 HA LEU A 52 -0.706 -4.404 -2.805 1.00 50.07 H new ATOM 0 HB2 LEU A 52 2.194 -4.663 -3.688 1.00 49.82 H new ATOM 0 HB3 LEU A 52 1.385 -3.156 -3.308 1.00 49.82 H new ATOM 0 HG LEU A 52 1.891 -5.423 -1.334 1.00 49.91 H new ATOM 0 HD11 LEU A 52 3.499 -3.862 -0.329 1.00 49.73 H new ATOM 0 HD12 LEU A 52 3.942 -4.261 -2.006 1.00 49.73 H new ATOM 0 HD13 LEU A 52 3.185 -2.694 -1.634 1.00 49.73 H new ATOM 0 HD21 LEU A 52 1.097 -3.803 0.344 1.00 49.73 H new ATOM 0 HD22 LEU A 52 0.732 -2.639 -0.952 1.00 49.73 H new ATOM 0 HD23 LEU A 52 -0.169 -4.170 -0.852 1.00 49.73 H new ATOM 694 N ALA A 53 0.124 -5.478 -5.765 1.00 49.53 N ATOM 695 CA ALA A 53 -0.169 -5.346 -7.187 1.00 50.07 C ATOM 696 C ALA A 53 -1.668 -5.413 -7.449 1.00 50.51 C ATOM 697 O ALA A 53 -2.180 -4.757 -8.356 1.00 49.49 O ATOM 698 CB ALA A 53 0.560 -6.419 -7.980 1.00 49.73 C ATOM 0 H ALA A 53 0.648 -6.318 -5.519 1.00 49.53 H new ATOM 0 HA ALA A 53 0.184 -4.368 -7.515 1.00 50.07 H new ATOM 0 HB1 ALA A 53 0.331 -6.307 -9.040 1.00 49.73 H new ATOM 0 HB2 ALA A 53 1.635 -6.317 -7.828 1.00 49.73 H new ATOM 0 HB3 ALA A 53 0.238 -7.404 -7.641 1.00 49.73 H new ATOM 704 N LYS A 54 -2.368 -6.211 -6.649 1.00 49.53 N ATOM 705 CA LYS A 54 -3.813 -6.353 -6.782 1.00 50.07 C ATOM 706 C LYS A 54 -4.548 -5.415 -5.833 1.00 50.51 C ATOM 707 O LYS A 54 -5.775 -5.454 -5.733 1.00 49.49 O ATOM 708 CB LYS A 54 -4.235 -7.799 -6.524 1.00 49.82 C ATOM 709 CG LYS A 54 -3.668 -8.807 -7.515 1.00 49.82 C ATOM 710 CD LYS A 54 -4.184 -10.211 -7.233 1.00 49.82 C ATOM 711 CE LYS A 54 -3.582 -11.226 -8.194 1.00 50.21 C ATOM 712 NZ LYS A 54 -4.103 -12.599 -7.951 1.00 49.70 N ATOM 0 H LYS A 54 -1.957 -6.770 -5.901 1.00 49.53 H new ATOM 0 HA LYS A 54 -4.082 -6.083 -7.803 1.00 50.07 H new ATOM 0 HB2 LYS A 54 -3.923 -8.082 -5.519 1.00 49.82 H new ATOM 0 HB3 LYS A 54 -5.323 -7.857 -6.548 1.00 49.82 H new ATOM 0 HG2 LYS A 54 -3.939 -8.515 -8.529 1.00 49.82 H new ATOM 0 HG3 LYS A 54 -2.579 -8.800 -7.461 1.00 49.82 H new ATOM 0 HD2 LYS A 54 -3.942 -10.490 -6.208 1.00 49.82 H new ATOM 0 HD3 LYS A 54 -5.270 -10.225 -7.319 1.00 49.82 H new ATOM 0 HE2 LYS A 54 -3.803 -10.930 -9.220 1.00 50.21 H new ATOM 0 HE3 LYS A 54 -2.497 -11.226 -8.089 1.00 50.21 H new ATOM 0 HZ1 LYS A 54 -3.668 -13.260 -8.626 1.00 49.70 H new ATOM 0 HZ2 LYS A 54 -3.870 -12.892 -6.981 1.00 49.70 H new ATOM 0 HZ3 LYS A 54 -5.135 -12.606 -8.076 1.00 49.70 H new