USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 191 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 SER OG : rot 170:sc= -1.37 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 82:sc= -0.235 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 180:sc= 0 USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -0.231 X(o=-0.23,f=-0.34) USER MOD Single : A 34 SER OG : rot -147:sc= 1.66 USER MOD ----------------------------------------------------------------- ATOM 149 N GLY A 12 -7.514 2.760 -1.196 1.00 0.00 N ATOM 150 CA GLY A 12 -7.102 2.702 0.194 1.00 0.00 C ATOM 151 C GLY A 12 -6.164 1.544 0.470 1.00 0.00 C ATOM 152 O GLY A 12 -5.308 1.625 1.350 1.00 0.00 O ATOM 0 HA2 GLY A 12 -6.610 3.637 0.464 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.984 2.611 0.828 1.00 0.00 H new ATOM 156 N SER A 13 -6.325 0.464 -0.289 1.00 0.00 N ATOM 157 CA SER A 13 -5.486 -0.719 -0.127 1.00 0.00 C ATOM 158 C SER A 13 -4.726 -1.020 -1.414 1.00 0.00 C ATOM 159 O SER A 13 -4.755 -0.234 -2.362 1.00 0.00 O ATOM 160 CB SER A 13 -6.340 -1.924 0.269 1.00 0.00 C ATOM 161 OG SER A 13 -7.264 -1.582 1.287 1.00 0.00 O ATOM 0 H SER A 13 -7.029 0.384 -1.023 1.00 0.00 H new ATOM 0 HA SER A 13 -4.764 -0.520 0.665 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.877 -2.296 -0.604 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.696 -2.732 0.615 1.00 0.00 H new ATOM 0 HG SER A 13 -7.902 -2.316 1.410 1.00 0.00 H new ATOM 167 N SER A 14 -4.044 -2.159 -1.443 1.00 0.00 N ATOM 168 CA SER A 14 -3.278 -2.558 -2.614 1.00 0.00 C ATOM 169 C SER A 14 -3.040 -4.065 -2.629 1.00 0.00 C ATOM 170 O SER A 14 -3.043 -4.716 -1.584 1.00 0.00 O ATOM 171 CB SER A 14 -1.941 -1.819 -2.646 1.00 0.00 C ATOM 172 OG SER A 14 -1.363 -1.863 -3.939 1.00 0.00 O ATOM 0 H SER A 14 -4.007 -2.821 -0.668 1.00 0.00 H new ATOM 0 HA SER A 14 -3.856 -2.295 -3.500 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.088 -0.782 -2.346 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.258 -2.266 -1.924 1.00 0.00 H new ATOM 0 HG SER A 14 -0.509 -1.381 -3.932 1.00 0.00 H new ATOM 178 N TRP A 15 -2.830 -4.609 -3.822 1.00 0.00 N ATOM 179 CA TRP A 15 -2.586 -6.037 -3.984 1.00 0.00 C ATOM 180 C TRP A 15 -1.156 -6.387 -3.570 1.00 0.00 C ATOM 181 O TRP A 15 -0.308 -5.506 -3.430 1.00 0.00 O ATOM 182 CB TRP A 15 -2.851 -6.449 -5.441 1.00 0.00 C ATOM 183 CG TRP A 15 -2.085 -7.659 -5.893 1.00 0.00 C ATOM 184 CD1 TRP A 15 -0.897 -7.668 -6.566 1.00 0.00 C ATOM 185 CD2 TRP A 15 -2.452 -9.030 -5.704 1.00 0.00 C ATOM 186 NE1 TRP A 15 -0.503 -8.962 -6.807 1.00 0.00 N ATOM 187 CE2 TRP A 15 -1.441 -9.815 -6.289 1.00 0.00 C ATOM 188 CE3 TRP A 15 -3.534 -9.672 -5.098 1.00 0.00 C ATOM 189 CZ2 TRP A 15 -1.482 -11.207 -6.283 1.00 0.00 C ATOM 190 CZ3 TRP A 15 -3.575 -11.053 -5.095 1.00 0.00 C ATOM 191 CH2 TRP A 15 -2.555 -11.807 -5.684 1.00 0.00 C ATOM 0 H TRP A 15 -2.824 -4.080 -4.694 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.267 -6.589 -3.336 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.917 -6.642 -5.563 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -2.602 -5.612 -6.093 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.348 -6.787 -6.865 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.349 -9.242 -7.293 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.326 -9.098 -4.639 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.695 -11.792 -6.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.408 -11.559 -4.630 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.616 -12.885 -5.665 1.00 0.00 H new ATOM 202 N SER A 16 -0.896 -7.677 -3.378 1.00 0.00 N ATOM 203 CA SER A 16 0.423 -8.140 -2.983 1.00 0.00 C ATOM 204 C SER A 16 0.713 -9.517 -3.569 1.00 0.00 C ATOM 205 O SER A 16 0.026 -10.491 -3.262 1.00 0.00 O ATOM 206 CB SER A 16 0.541 -8.180 -1.458 1.00 0.00 C ATOM 207 OG SER A 16 -0.471 -7.400 -0.847 1.00 0.00 O ATOM 0 H SER A 16 -1.586 -8.419 -3.491 1.00 0.00 H new ATOM 0 HA SER A 16 1.159 -7.438 -3.374 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.469 -9.211 -1.112 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.521 -7.810 -1.156 1.00 0.00 H new ATOM 0 HG SER A 16 -1.302 -7.918 -0.803 1.00 0.00 H new ATOM 213 N ALA A 17 1.734 -9.591 -4.416 1.00 0.00 N ATOM 214 CA ALA A 17 2.118 -10.847 -5.045 1.00 0.00 C ATOM 215 C ALA A 17 3.037 -11.659 -4.139 1.00 0.00 C ATOM 216 O ALA A 17 3.134 -12.879 -4.271 1.00 0.00 O ATOM 217 CB ALA A 17 2.792 -10.583 -6.383 1.00 0.00 C ATOM 0 H ALA A 17 2.311 -8.793 -4.682 1.00 0.00 H new ATOM 0 HA ALA A 17 1.213 -11.430 -5.215 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.074 -11.531 -6.842 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.102 -10.053 -7.040 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.684 -9.976 -6.228 1.00 0.00 H new ATOM 223 N ASP A 18 3.710 -10.976 -3.216 1.00 0.00 N ATOM 224 CA ASP A 18 4.619 -11.635 -2.287 1.00 0.00 C ATOM 225 C ASP A 18 3.929 -12.794 -1.574 1.00 0.00 C ATOM 226 O ASP A 18 4.580 -13.748 -1.146 1.00 0.00 O ATOM 227 CB ASP A 18 5.148 -10.633 -1.259 1.00 0.00 C ATOM 228 CG ASP A 18 6.610 -10.862 -0.927 1.00 0.00 C ATOM 229 OD1 ASP A 18 7.339 -11.391 -1.792 1.00 0.00 O ATOM 230 OD2 ASP A 18 7.026 -10.511 0.197 1.00 0.00 O ATOM 0 H ASP A 18 3.642 -9.966 -3.093 1.00 0.00 H new ATOM 0 HA ASP A 18 5.455 -12.033 -2.862 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.020 -9.621 -1.643 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.556 -10.705 -0.347 1.00 0.00 H new ATOM 235 N LEU A 19 2.607 -12.709 -1.452 1.00 0.00 N ATOM 236 CA LEU A 19 1.835 -13.755 -0.792 1.00 0.00 C ATOM 237 C LEU A 19 0.454 -13.910 -1.426 1.00 0.00 C ATOM 238 O LEU A 19 -0.461 -14.459 -0.811 1.00 0.00 O ATOM 239 CB LEU A 19 1.693 -13.451 0.700 1.00 0.00 C ATOM 240 CG LEU A 19 1.326 -12.001 1.032 1.00 0.00 C ATOM 241 CD1 LEU A 19 0.009 -11.940 1.790 1.00 0.00 C ATOM 242 CD2 LEU A 19 2.434 -11.338 1.837 1.00 0.00 C ATOM 0 H LEU A 19 2.050 -11.929 -1.801 1.00 0.00 H new ATOM 0 HA LEU A 19 2.374 -14.694 -0.916 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.931 -14.108 1.119 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.632 -13.695 1.196 1.00 0.00 H new ATOM 0 HG LEU A 19 1.208 -11.457 0.095 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.233 -10.901 2.016 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.783 -12.372 1.179 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.098 -12.502 2.720 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.154 -10.309 2.063 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.585 -11.885 2.767 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.358 -11.344 1.258 1.00 0.00 H new ATOM 254 N ASP A 20 0.316 -13.430 -2.660 1.00 0.00 N ATOM 255 CA ASP A 20 -0.949 -13.515 -3.391 1.00 0.00 C ATOM 256 C ASP A 20 -2.139 -13.186 -2.490 1.00 0.00 C ATOM 257 O ASP A 20 -2.825 -14.082 -1.999 1.00 0.00 O ATOM 258 CB ASP A 20 -1.117 -14.912 -3.995 1.00 0.00 C ATOM 259 CG ASP A 20 -1.154 -14.888 -5.510 1.00 0.00 C ATOM 260 OD1 ASP A 20 -0.168 -14.423 -6.120 1.00 0.00 O ATOM 261 OD2 ASP A 20 -2.169 -15.332 -6.087 1.00 0.00 O ATOM 0 H ASP A 20 1.068 -12.976 -3.178 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.921 -12.777 -4.193 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.296 -15.548 -3.665 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.038 -15.359 -3.619 1.00 0.00 H new ATOM 266 N LYS A 21 -2.375 -11.895 -2.282 1.00 0.00 N ATOM 267 CA LYS A 21 -3.482 -11.444 -1.442 1.00 0.00 C ATOM 268 C LYS A 21 -3.415 -9.937 -1.219 1.00 0.00 C ATOM 269 O LYS A 21 -2.333 -9.370 -1.065 1.00 0.00 O ATOM 270 CB LYS A 21 -3.467 -12.171 -0.094 1.00 0.00 C ATOM 271 CG LYS A 21 -4.597 -13.177 0.066 1.00 0.00 C ATOM 272 CD LYS A 21 -4.104 -14.481 0.673 1.00 0.00 C ATOM 273 CE LYS A 21 -3.736 -14.309 2.137 1.00 0.00 C ATOM 274 NZ LYS A 21 -2.817 -15.382 2.609 1.00 0.00 N ATOM 0 H LYS A 21 -1.816 -11.142 -2.683 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.412 -11.679 -1.959 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.513 -12.686 0.021 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.530 -11.435 0.707 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.376 -12.752 0.699 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.049 -13.375 -0.906 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.877 -15.243 0.578 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.236 -14.837 0.118 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.264 -13.337 2.281 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.642 -14.315 2.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.590 -15.228 3.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.277 -16.308 2.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.941 -15.360 2.049 1.00 0.00 H new ATOM 288 N CYS A 22 -4.578 -9.295 -1.202 1.00 0.00 N ATOM 289 CA CYS A 22 -4.650 -7.854 -0.994 1.00 0.00 C ATOM 290 C CYS A 22 -4.168 -7.487 0.405 1.00 0.00 C ATOM 291 O CYS A 22 -4.083 -8.341 1.287 1.00 0.00 O ATOM 292 CB CYS A 22 -6.083 -7.358 -1.203 1.00 0.00 C ATOM 293 SG CYS A 22 -6.352 -6.515 -2.796 1.00 0.00 S ATOM 0 H CYS A 22 -5.482 -9.749 -1.330 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.999 -7.371 -1.722 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -6.764 -8.206 -1.133 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.341 -6.675 -0.394 1.00 0.00 H new ATOM 0 HG CYS A 22 -7.592 -6.134 -2.882 1.00 0.00 H new ATOM 298 N MET A 23 -3.853 -6.211 0.602 1.00 0.00 N ATOM 299 CA MET A 23 -3.382 -5.734 1.892 1.00 0.00 C ATOM 300 C MET A 23 -3.542 -4.221 2.008 1.00 0.00 C ATOM 301 O MET A 23 -2.992 -3.464 1.207 1.00 0.00 O ATOM 302 CB MET A 23 -1.917 -6.127 2.103 1.00 0.00 C ATOM 303 CG MET A 23 -1.678 -6.918 3.379 1.00 0.00 C ATOM 304 SD MET A 23 -0.559 -8.312 3.137 1.00 0.00 S ATOM 305 CE MET A 23 0.129 -8.484 4.780 1.00 0.00 C ATOM 0 H MET A 23 -3.916 -5.490 -0.117 1.00 0.00 H new ATOM 0 HA MET A 23 -3.989 -6.202 2.667 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.581 -6.718 1.251 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.307 -5.224 2.125 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.266 -6.255 4.140 1.00 0.00 H new ATOM 0 HG3 MET A 23 -2.632 -7.285 3.758 1.00 0.00 H new ATOM 0 HE1 MET A 23 0.842 -9.309 4.792 1.00 0.00 H new ATOM 0 HE2 MET A 23 0.637 -7.561 5.060 1.00 0.00 H new ATOM 0 HE3 MET A 23 -0.672 -8.687 5.491 1.00 0.00 H new ATOM 315 N ASP A 24 -4.300 -3.787 3.010 1.00 0.00 N ATOM 316 CA ASP A 24 -4.535 -2.367 3.234 1.00 0.00 C ATOM 317 C ASP A 24 -3.242 -1.652 3.607 1.00 0.00 C ATOM 318 O ASP A 24 -2.203 -2.285 3.796 1.00 0.00 O ATOM 319 CB ASP A 24 -5.577 -2.169 4.336 1.00 0.00 C ATOM 320 CG ASP A 24 -6.984 -2.477 3.864 1.00 0.00 C ATOM 321 OD1 ASP A 24 -7.174 -3.521 3.205 1.00 0.00 O ATOM 322 OD2 ASP A 24 -7.897 -1.675 4.154 1.00 0.00 O ATOM 0 H ASP A 24 -4.762 -4.401 3.681 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.911 -1.937 2.306 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.332 -2.810 5.183 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.534 -1.140 4.692 1.00 0.00 H new ATOM 327 N CYS A 25 -3.313 -0.329 3.710 1.00 0.00 N ATOM 328 CA CYS A 25 -2.148 0.474 4.061 1.00 0.00 C ATOM 329 C CYS A 25 -1.859 0.395 5.558 1.00 0.00 C ATOM 330 O CYS A 25 -0.736 0.647 5.995 1.00 0.00 O ATOM 331 CB CYS A 25 -2.366 1.931 3.645 1.00 0.00 C ATOM 332 SG CYS A 25 -1.023 2.619 2.622 1.00 0.00 S ATOM 0 H CYS A 25 -4.165 0.210 3.555 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.287 0.074 3.525 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.303 2.004 3.093 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.475 2.542 4.541 1.00 0.00 H new ATOM 337 N ALA A 26 -2.877 0.045 6.340 1.00 0.00 N ATOM 338 CA ALA A 26 -2.728 -0.063 7.787 1.00 0.00 C ATOM 339 C ALA A 26 -1.613 -1.037 8.157 1.00 0.00 C ATOM 340 O ALA A 26 -0.645 -0.664 8.817 1.00 0.00 O ATOM 341 CB ALA A 26 -4.041 -0.497 8.421 1.00 0.00 C ATOM 0 H ALA A 26 -3.813 -0.168 5.995 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.457 0.920 8.172 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.916 -0.574 9.501 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.814 0.238 8.197 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.336 -1.467 8.020 1.00 0.00 H new ATOM 347 N SER A 27 -1.760 -2.287 7.729 1.00 0.00 N ATOM 348 CA SER A 27 -0.769 -3.316 8.017 1.00 0.00 C ATOM 349 C SER A 27 0.525 -3.066 7.244 1.00 0.00 C ATOM 350 O SER A 27 0.905 -3.855 6.379 1.00 0.00 O ATOM 351 CB SER A 27 -1.325 -4.699 7.671 1.00 0.00 C ATOM 352 OG SER A 27 -2.631 -4.869 8.195 1.00 0.00 O ATOM 0 H SER A 27 -2.557 -2.611 7.181 1.00 0.00 H new ATOM 0 HA SER A 27 -0.544 -3.277 9.083 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.345 -4.826 6.589 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.666 -5.470 8.071 1.00 0.00 H new ATOM 0 HG SER A 27 -2.965 -5.760 7.959 1.00 0.00 H new ATOM 358 N CYS A 28 1.195 -1.964 7.561 1.00 0.00 N ATOM 359 CA CYS A 28 2.439 -1.610 6.899 1.00 0.00 C ATOM 360 C CYS A 28 3.191 -0.542 7.687 1.00 0.00 C ATOM 361 O CYS A 28 3.778 0.373 7.109 1.00 0.00 O ATOM 362 CB CYS A 28 2.154 -1.112 5.484 1.00 0.00 C ATOM 363 SG CYS A 28 3.355 -1.679 4.237 1.00 0.00 S ATOM 0 H CYS A 28 0.894 -1.300 8.275 1.00 0.00 H new ATOM 0 HA CYS A 28 3.065 -2.501 6.847 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.158 -1.441 5.189 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.141 -0.022 5.490 1.00 0.00 H new ATOM 368 N ARG A 29 3.166 -0.664 9.009 1.00 0.00 N ATOM 369 CA ARG A 29 3.844 0.292 9.878 1.00 0.00 C ATOM 370 C ARG A 29 5.022 -0.357 10.599 1.00 0.00 C ATOM 371 O ARG A 29 5.965 0.325 11.001 1.00 0.00 O ATOM 372 CB ARG A 29 2.861 0.867 10.900 1.00 0.00 C ATOM 373 CG ARG A 29 3.416 2.048 11.679 1.00 0.00 C ATOM 374 CD ARG A 29 4.025 1.608 13.001 1.00 0.00 C ATOM 375 NE ARG A 29 3.147 1.898 14.132 1.00 0.00 N ATOM 376 CZ ARG A 29 3.316 1.391 15.351 1.00 0.00 C ATOM 377 NH1 ARG A 29 4.327 0.570 15.601 1.00 0.00 N ATOM 378 NH2 ARG A 29 2.470 1.708 16.323 1.00 0.00 N ATOM 0 H ARG A 29 2.684 -1.415 9.503 1.00 0.00 H new ATOM 0 HA ARG A 29 4.228 1.099 9.254 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.953 1.177 10.383 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.577 0.082 11.600 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.172 2.557 11.081 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.620 2.768 11.866 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.231 0.538 12.967 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.981 2.112 13.145 1.00 0.00 H new ATOM 0 HE ARG A 29 2.358 2.526 13.978 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.980 0.324 14.857 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.451 0.185 16.537 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.691 2.340 16.136 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.598 1.320 17.258 1.00 0.00 H new ATOM 392 N ALA A 30 4.962 -1.675 10.764 1.00 0.00 N ATOM 393 CA ALA A 30 6.025 -2.407 11.442 1.00 0.00 C ATOM 394 C ALA A 30 6.798 -3.292 10.470 1.00 0.00 C ATOM 395 O ALA A 30 7.981 -3.564 10.673 1.00 0.00 O ATOM 396 CB ALA A 30 5.446 -3.247 12.572 1.00 0.00 C ATOM 0 H ALA A 30 4.190 -2.256 10.438 1.00 0.00 H new ATOM 0 HA ALA A 30 6.721 -1.679 11.858 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.249 -3.789 13.071 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.947 -2.596 13.290 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.727 -3.958 12.165 1.00 0.00 H new ATOM 402 N ARG A 31 6.123 -3.742 9.417 1.00 0.00 N ATOM 403 CA ARG A 31 6.754 -4.600 8.419 1.00 0.00 C ATOM 404 C ARG A 31 6.714 -3.956 7.034 1.00 0.00 C ATOM 405 O ARG A 31 5.968 -4.394 6.157 1.00 0.00 O ATOM 406 CB ARG A 31 6.064 -5.965 8.382 1.00 0.00 C ATOM 407 CG ARG A 31 6.141 -6.720 9.699 1.00 0.00 C ATOM 408 CD ARG A 31 5.062 -6.264 10.667 1.00 0.00 C ATOM 409 NE ARG A 31 4.490 -7.381 11.415 1.00 0.00 N ATOM 410 CZ ARG A 31 3.320 -7.329 12.046 1.00 0.00 C ATOM 411 NH1 ARG A 31 2.595 -6.217 12.025 1.00 0.00 N ATOM 412 NH2 ARG A 31 2.871 -8.391 12.701 1.00 0.00 N ATOM 0 H ARG A 31 5.143 -3.528 9.233 1.00 0.00 H new ATOM 0 HA ARG A 31 7.798 -4.734 8.702 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.017 -5.827 8.113 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.518 -6.571 7.598 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.036 -7.789 9.513 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.122 -6.569 10.149 1.00 0.00 H new ATOM 0 HD2 ARG A 31 5.483 -5.539 11.364 1.00 0.00 H new ATOM 0 HD3 ARG A 31 4.272 -5.755 10.115 1.00 0.00 H new ATOM 0 HE ARG A 31 5.019 -8.252 11.456 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.934 -5.396 11.523 1.00 0.00 H new ATOM 0 HH12 ARG A 31 1.699 -6.183 12.511 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.423 -9.249 12.721 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.974 -8.350 13.185 1.00 0.00 H new ATOM 426 N PRO A 32 7.523 -2.904 6.818 1.00 0.00 N ATOM 427 CA PRO A 32 7.580 -2.203 5.534 1.00 0.00 C ATOM 428 C PRO A 32 8.373 -2.979 4.488 1.00 0.00 C ATOM 429 O PRO A 32 9.537 -2.677 4.225 1.00 0.00 O ATOM 430 CB PRO A 32 8.289 -0.896 5.884 1.00 0.00 C ATOM 431 CG PRO A 32 9.169 -1.245 7.035 1.00 0.00 C ATOM 432 CD PRO A 32 8.446 -2.318 7.809 1.00 0.00 C ATOM 0 HA PRO A 32 6.592 -2.065 5.095 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.869 -0.521 5.041 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.575 -0.117 6.152 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.139 -1.602 6.689 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.355 -0.372 7.661 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.138 -3.063 8.201 1.00 0.00 H new ATOM 0 HD3 PRO A 32 7.908 -1.903 8.661 1.00 0.00 H new ATOM 440 N HIS A 33 7.733 -3.981 3.896 1.00 0.00 N ATOM 441 CA HIS A 33 8.373 -4.805 2.879 1.00 0.00 C ATOM 442 C HIS A 33 7.329 -5.562 2.067 1.00 0.00 C ATOM 443 O HIS A 33 7.279 -6.792 2.090 1.00 0.00 O ATOM 444 CB HIS A 33 9.349 -5.788 3.529 1.00 0.00 C ATOM 445 CG HIS A 33 10.760 -5.289 3.578 1.00 0.00 C ATOM 446 ND1 HIS A 33 11.404 -4.963 4.753 1.00 0.00 N ATOM 447 CD2 HIS A 33 11.654 -5.061 2.587 1.00 0.00 C ATOM 448 CE1 HIS A 33 12.631 -4.556 4.484 1.00 0.00 C ATOM 449 NE2 HIS A 33 12.808 -4.607 3.177 1.00 0.00 N ATOM 0 H HIS A 33 6.769 -4.242 4.104 1.00 0.00 H new ATOM 0 HA HIS A 33 8.928 -4.151 2.206 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.013 -6.003 4.543 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.324 -6.729 2.979 1.00 0.00 H new ATOM 0 HD2 HIS A 33 11.490 -5.209 1.530 1.00 0.00 H new ATOM 0 HE1 HIS A 33 13.364 -4.236 5.209 1.00 0.00 H new ATOM 0 HE2 HIS A 33 13.664 -4.351 2.685 1.00 0.00 H new ATOM 458 N SER A 34 6.493 -4.818 1.351 1.00 0.00 N ATOM 459 CA SER A 34 5.452 -5.412 0.534 1.00 0.00 C ATOM 460 C SER A 34 5.077 -4.490 -0.621 1.00 0.00 C ATOM 461 O SER A 34 5.021 -3.270 -0.466 1.00 0.00 O ATOM 462 CB SER A 34 4.219 -5.718 1.384 1.00 0.00 C ATOM 463 OG SER A 34 3.734 -7.025 1.126 1.00 0.00 O ATOM 0 H SER A 34 6.520 -3.799 1.323 1.00 0.00 H new ATOM 0 HA SER A 34 5.836 -6.344 0.120 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.468 -5.621 2.441 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.437 -4.988 1.173 1.00 0.00 H new ATOM 0 HG SER A 34 2.759 -7.037 1.222 1.00 0.00 H new ATOM 469 N ASP A 35 4.826 -5.087 -1.777 1.00 0.00 N ATOM 470 CA ASP A 35 4.460 -4.330 -2.969 1.00 0.00 C ATOM 471 C ASP A 35 3.181 -3.527 -2.748 1.00 0.00 C ATOM 472 O ASP A 35 3.014 -2.446 -3.312 1.00 0.00 O ATOM 473 CB ASP A 35 4.282 -5.273 -4.161 1.00 0.00 C ATOM 474 CG ASP A 35 4.488 -4.571 -5.489 1.00 0.00 C ATOM 475 OD1 ASP A 35 5.602 -4.060 -5.723 1.00 0.00 O ATOM 476 OD2 ASP A 35 3.534 -4.534 -6.294 1.00 0.00 O ATOM 0 H ASP A 35 4.869 -6.096 -1.917 1.00 0.00 H new ATOM 0 HA ASP A 35 5.269 -3.630 -3.179 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.988 -6.099 -4.076 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.282 -5.705 -4.133 1.00 0.00 H new ATOM 481 N PHE A 36 2.279 -4.058 -1.928 1.00 0.00 N ATOM 482 CA PHE A 36 1.018 -3.377 -1.647 1.00 0.00 C ATOM 483 C PHE A 36 1.260 -2.031 -0.966 1.00 0.00 C ATOM 484 O PHE A 36 0.390 -1.160 -0.968 1.00 0.00 O ATOM 485 CB PHE A 36 0.102 -4.261 -0.790 1.00 0.00 C ATOM 486 CG PHE A 36 0.545 -4.417 0.641 1.00 0.00 C ATOM 487 CD1 PHE A 36 0.457 -3.356 1.530 1.00 0.00 C ATOM 488 CD2 PHE A 36 1.038 -5.628 1.097 1.00 0.00 C ATOM 489 CE1 PHE A 36 0.855 -3.502 2.845 1.00 0.00 C ATOM 490 CE2 PHE A 36 1.437 -5.780 2.410 1.00 0.00 C ATOM 491 CZ PHE A 36 1.346 -4.716 3.287 1.00 0.00 C ATOM 0 H PHE A 36 2.395 -4.951 -1.449 1.00 0.00 H new ATOM 0 HA PHE A 36 0.520 -3.188 -2.598 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.903 -3.840 -0.802 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.039 -5.248 -1.247 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.073 -2.405 1.191 1.00 0.00 H new ATOM 0 HD2 PHE A 36 1.111 -6.464 0.417 1.00 0.00 H new ATOM 0 HE1 PHE A 36 0.782 -2.668 3.527 1.00 0.00 H new ATOM 0 HE2 PHE A 36 1.820 -6.730 2.752 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.658 -4.833 4.314 1.00 0.00 H new ATOM 501 N CYS A 37 2.446 -1.864 -0.387 1.00 0.00 N ATOM 502 CA CYS A 37 2.795 -0.622 0.290 1.00 0.00 C ATOM 503 C CYS A 37 3.292 0.417 -0.708 1.00 0.00 C ATOM 504 O CYS A 37 2.818 1.553 -0.725 1.00 0.00 O ATOM 505 CB CYS A 37 3.863 -0.880 1.356 1.00 0.00 C ATOM 506 SG CYS A 37 3.511 -0.104 2.966 1.00 0.00 S ATOM 0 H CYS A 37 3.179 -2.573 -0.374 1.00 0.00 H new ATOM 0 HA CYS A 37 1.899 -0.234 0.774 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.966 -1.956 1.498 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.822 -0.513 0.990 1.00 0.00 H new ATOM 511 N LEU A 38 4.247 0.019 -1.543 1.00 0.00 N ATOM 512 CA LEU A 38 4.805 0.916 -2.549 1.00 0.00 C ATOM 513 C LEU A 38 3.708 1.455 -3.464 1.00 0.00 C ATOM 514 O LEU A 38 3.818 2.557 -3.999 1.00 0.00 O ATOM 515 CB LEU A 38 5.866 0.190 -3.378 1.00 0.00 C ATOM 516 CG LEU A 38 7.253 0.122 -2.739 1.00 0.00 C ATOM 517 CD1 LEU A 38 7.741 1.515 -2.374 1.00 0.00 C ATOM 518 CD2 LEU A 38 7.229 -0.775 -1.511 1.00 0.00 C ATOM 0 H LEU A 38 4.650 -0.918 -1.543 1.00 0.00 H new ATOM 0 HA LEU A 38 5.270 1.756 -2.034 1.00 0.00 H new ATOM 0 HB2 LEU A 38 5.522 -0.826 -3.571 1.00 0.00 H new ATOM 0 HB3 LEU A 38 5.952 0.686 -4.345 1.00 0.00 H new ATOM 0 HG LEU A 38 7.946 -0.305 -3.464 1.00 0.00 H new ATOM 0 HD11 LEU A 38 8.730 1.447 -1.920 1.00 0.00 H new ATOM 0 HD12 LEU A 38 7.796 2.129 -3.273 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.048 1.970 -1.666 1.00 0.00 H new ATOM 0 HD21 LEU A 38 8.224 -0.812 -1.068 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.523 -0.376 -0.783 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.923 -1.780 -1.801 1.00 0.00 H new ATOM 530 N GLY A 39 2.651 0.668 -3.635 1.00 0.00 N ATOM 531 CA GLY A 39 1.548 1.083 -4.481 1.00 0.00 C ATOM 532 C GLY A 39 0.572 1.985 -3.754 1.00 0.00 C ATOM 533 O GLY A 39 -0.071 2.837 -4.368 1.00 0.00 O ATOM 0 H GLY A 39 2.539 -0.249 -3.203 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.940 1.605 -5.354 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.021 0.201 -4.846 1.00 0.00 H new ATOM 537 N CYS A 40 0.461 1.799 -2.442 1.00 0.00 N ATOM 538 CA CYS A 40 -0.443 2.605 -1.631 1.00 0.00 C ATOM 539 C CYS A 40 0.157 3.981 -1.359 1.00 0.00 C ATOM 540 O CYS A 40 -0.474 5.005 -1.616 1.00 0.00 O ATOM 541 CB CYS A 40 -0.745 1.895 -0.310 1.00 0.00 C ATOM 542 SG CYS A 40 -1.869 2.817 0.788 1.00 0.00 S ATOM 0 H CYS A 40 0.986 1.098 -1.919 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.373 2.736 -2.184 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.183 0.920 -0.525 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.192 1.714 0.216 1.00 0.00 H new ATOM 547 N ALA A 41 1.381 3.994 -0.841 1.00 0.00 N ATOM 548 CA ALA A 41 2.071 5.242 -0.537 1.00 0.00 C ATOM 549 C ALA A 41 1.256 6.106 0.420 1.00 0.00 C ATOM 550 O ALA A 41 0.257 6.712 0.030 1.00 0.00 O ATOM 551 CB ALA A 41 2.363 6.003 -1.820 1.00 0.00 C ATOM 0 H ALA A 41 1.916 3.153 -0.623 1.00 0.00 H new ATOM 0 HA ALA A 41 3.013 4.998 -0.046 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.878 6.933 -1.582 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.993 5.395 -2.468 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.427 6.227 -2.331 1.00 0.00 H new