USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=7 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 Set 1.1: A 23 MET CE :methyl 159:sc= 0 (180deg=0) USER MOD Set 1.2: A 27 SER OG : rot 125:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc=0.000266 USER MOD Single : A 14 SER OG : rot 34:sc= 0.219 USER MOD Single : A 16 SER OG : rot 103:sc= -0.0551 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot -54:sc= 0.6 USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 166:sc= 0.786 USER MOD ----------------------------------------------------------------- ATOM 149 N GLY A 12 -9.643 0.709 -2.009 1.00 0.00 N ATOM 150 CA GLY A 12 -8.947 1.333 -0.899 1.00 0.00 C ATOM 151 C GLY A 12 -7.742 0.533 -0.443 1.00 0.00 C ATOM 152 O GLY A 12 -6.727 1.102 -0.043 1.00 0.00 O ATOM 0 HA2 GLY A 12 -8.625 2.332 -1.192 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.637 1.452 -0.063 1.00 0.00 H new ATOM 156 N SER A 13 -7.853 -0.791 -0.502 1.00 0.00 N ATOM 157 CA SER A 13 -6.764 -1.667 -0.088 1.00 0.00 C ATOM 158 C SER A 13 -5.861 -2.012 -1.269 1.00 0.00 C ATOM 159 O SER A 13 -6.331 -2.186 -2.393 1.00 0.00 O ATOM 160 CB SER A 13 -7.320 -2.949 0.535 1.00 0.00 C ATOM 161 OG SER A 13 -8.298 -3.540 -0.303 1.00 0.00 O ATOM 0 H SER A 13 -8.685 -1.279 -0.832 1.00 0.00 H new ATOM 0 HA SER A 13 -6.170 -1.137 0.657 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.508 -3.656 0.706 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.758 -2.724 1.508 1.00 0.00 H new ATOM 0 HG SER A 13 -8.637 -4.358 0.116 1.00 0.00 H new ATOM 167 N SER A 14 -4.562 -2.102 -1.005 1.00 0.00 N ATOM 168 CA SER A 14 -3.589 -2.418 -2.038 1.00 0.00 C ATOM 169 C SER A 14 -3.561 -3.916 -2.330 1.00 0.00 C ATOM 170 O SER A 14 -4.333 -4.686 -1.760 1.00 0.00 O ATOM 171 CB SER A 14 -2.200 -1.942 -1.613 1.00 0.00 C ATOM 172 OG SER A 14 -2.004 -2.114 -0.220 1.00 0.00 O ATOM 0 H SER A 14 -4.160 -1.959 -0.079 1.00 0.00 H new ATOM 0 HA SER A 14 -3.884 -1.900 -2.951 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.439 -2.497 -2.161 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.077 -0.891 -1.873 1.00 0.00 H new ATOM 0 HG SER A 14 -2.471 -2.922 0.079 1.00 0.00 H new ATOM 178 N TRP A 15 -2.661 -4.319 -3.223 1.00 0.00 N ATOM 179 CA TRP A 15 -2.523 -5.722 -3.596 1.00 0.00 C ATOM 180 C TRP A 15 -1.100 -6.208 -3.322 1.00 0.00 C ATOM 181 O TRP A 15 -0.176 -5.406 -3.195 1.00 0.00 O ATOM 182 CB TRP A 15 -2.883 -5.906 -5.077 1.00 0.00 C ATOM 183 CG TRP A 15 -2.354 -7.173 -5.687 1.00 0.00 C ATOM 184 CD1 TRP A 15 -1.315 -7.286 -6.565 1.00 0.00 C ATOM 185 CD2 TRP A 15 -2.841 -8.503 -5.467 1.00 0.00 C ATOM 186 NE1 TRP A 15 -1.125 -8.603 -6.903 1.00 0.00 N ATOM 187 CE2 TRP A 15 -2.049 -9.370 -6.244 1.00 0.00 C ATOM 188 CE3 TRP A 15 -3.869 -9.047 -4.691 1.00 0.00 C ATOM 189 CZ2 TRP A 15 -2.252 -10.746 -6.265 1.00 0.00 C ATOM 190 CZ3 TRP A 15 -4.069 -10.414 -4.712 1.00 0.00 C ATOM 191 CH2 TRP A 15 -3.264 -11.250 -5.495 1.00 0.00 C ATOM 0 H TRP A 15 -2.015 -3.691 -3.702 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.208 -6.319 -2.993 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.968 -5.892 -5.180 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -2.498 -5.056 -5.641 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.728 -6.460 -6.939 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.411 -8.954 -7.542 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.496 -8.409 -4.085 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.633 -11.393 -6.868 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.859 -10.845 -4.115 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -3.446 -12.315 -5.491 1.00 0.00 H new ATOM 202 N SER A 16 -0.931 -7.523 -3.231 1.00 0.00 N ATOM 203 CA SER A 16 0.373 -8.107 -2.972 1.00 0.00 C ATOM 204 C SER A 16 0.619 -9.316 -3.866 1.00 0.00 C ATOM 205 O SER A 16 -0.069 -10.332 -3.758 1.00 0.00 O ATOM 206 CB SER A 16 0.494 -8.509 -1.502 1.00 0.00 C ATOM 207 OG SER A 16 -0.212 -7.610 -0.665 1.00 0.00 O ATOM 0 H SER A 16 -1.685 -8.203 -3.334 1.00 0.00 H new ATOM 0 HA SER A 16 1.129 -7.355 -3.198 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.106 -9.518 -1.365 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.545 -8.530 -1.213 1.00 0.00 H new ATOM 0 HG SER A 16 -1.059 -8.017 -0.389 1.00 0.00 H new ATOM 213 N ALA A 17 1.606 -9.201 -4.747 1.00 0.00 N ATOM 214 CA ALA A 17 1.947 -10.285 -5.659 1.00 0.00 C ATOM 215 C ALA A 17 2.934 -11.256 -5.016 1.00 0.00 C ATOM 216 O ALA A 17 3.024 -12.417 -5.415 1.00 0.00 O ATOM 217 CB ALA A 17 2.519 -9.726 -6.952 1.00 0.00 C ATOM 0 H ALA A 17 2.184 -8.367 -4.849 1.00 0.00 H new ATOM 0 HA ALA A 17 1.034 -10.835 -5.887 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.769 -10.547 -7.624 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.781 -9.080 -7.427 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.418 -9.149 -6.733 1.00 0.00 H new ATOM 223 N ASP A 18 3.671 -10.774 -4.019 1.00 0.00 N ATOM 224 CA ASP A 18 4.650 -11.601 -3.322 1.00 0.00 C ATOM 225 C ASP A 18 4.000 -12.863 -2.763 1.00 0.00 C ATOM 226 O ASP A 18 4.640 -13.908 -2.656 1.00 0.00 O ATOM 227 CB ASP A 18 5.308 -10.807 -2.191 1.00 0.00 C ATOM 228 CG ASP A 18 6.531 -10.043 -2.656 1.00 0.00 C ATOM 229 OD1 ASP A 18 7.457 -10.680 -3.203 1.00 0.00 O ATOM 230 OD2 ASP A 18 6.565 -8.808 -2.474 1.00 0.00 O ATOM 0 H ASP A 18 3.609 -9.815 -3.676 1.00 0.00 H new ATOM 0 HA ASP A 18 5.414 -11.897 -4.041 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.584 -10.108 -1.773 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.592 -11.489 -1.390 1.00 0.00 H new ATOM 235 N LEU A 19 2.721 -12.760 -2.410 1.00 0.00 N ATOM 236 CA LEU A 19 1.985 -13.896 -1.865 1.00 0.00 C ATOM 237 C LEU A 19 0.517 -13.856 -2.279 1.00 0.00 C ATOM 238 O LEU A 19 -0.332 -14.486 -1.650 1.00 0.00 O ATOM 239 CB LEU A 19 2.095 -13.920 -0.338 1.00 0.00 C ATOM 240 CG LEU A 19 2.108 -12.545 0.335 1.00 0.00 C ATOM 241 CD1 LEU A 19 0.709 -11.949 0.355 1.00 0.00 C ATOM 242 CD2 LEU A 19 2.665 -12.648 1.746 1.00 0.00 C ATOM 0 H LEU A 19 2.174 -11.903 -2.492 1.00 0.00 H new ATOM 0 HA LEU A 19 2.429 -14.805 -2.271 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.260 -14.495 0.062 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.007 -14.450 -0.063 1.00 0.00 H new ATOM 0 HG LEU A 19 2.755 -11.884 -0.242 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.737 -10.972 0.837 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.345 -11.840 -0.667 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.041 -12.608 0.909 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.667 -11.661 2.209 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.044 -13.324 2.334 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.684 -13.033 1.708 1.00 0.00 H new ATOM 254 N ASP A 20 0.227 -13.117 -3.348 1.00 0.00 N ATOM 255 CA ASP A 20 -1.138 -12.997 -3.859 1.00 0.00 C ATOM 256 C ASP A 20 -2.140 -12.763 -2.732 1.00 0.00 C ATOM 257 O ASP A 20 -2.793 -13.696 -2.264 1.00 0.00 O ATOM 258 CB ASP A 20 -1.522 -14.252 -4.643 1.00 0.00 C ATOM 259 CG ASP A 20 -0.587 -14.515 -5.807 1.00 0.00 C ATOM 260 OD1 ASP A 20 -0.292 -13.562 -6.560 1.00 0.00 O ATOM 261 OD2 ASP A 20 -0.149 -15.674 -5.968 1.00 0.00 O ATOM 0 H ASP A 20 0.921 -12.591 -3.879 1.00 0.00 H new ATOM 0 HA ASP A 20 -1.168 -12.132 -4.522 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.515 -15.112 -3.973 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.541 -14.147 -5.016 1.00 0.00 H new ATOM 266 N LYS A 21 -2.259 -11.512 -2.303 1.00 0.00 N ATOM 267 CA LYS A 21 -3.184 -11.156 -1.235 1.00 0.00 C ATOM 268 C LYS A 21 -3.268 -9.641 -1.068 1.00 0.00 C ATOM 269 O LYS A 21 -2.252 -8.949 -1.074 1.00 0.00 O ATOM 270 CB LYS A 21 -2.755 -11.808 0.082 1.00 0.00 C ATOM 271 CG LYS A 21 -3.867 -12.593 0.760 1.00 0.00 C ATOM 272 CD LYS A 21 -3.317 -13.769 1.554 1.00 0.00 C ATOM 273 CE LYS A 21 -3.485 -13.561 3.051 1.00 0.00 C ATOM 274 NZ LYS A 21 -2.638 -12.444 3.555 1.00 0.00 N ATOM 0 H LYS A 21 -1.726 -10.727 -2.679 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.172 -11.526 -1.507 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.914 -12.475 -0.109 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.400 -11.034 0.763 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.426 -11.934 1.424 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.568 -12.956 0.008 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.829 -14.683 1.253 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.261 -13.904 1.321 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.531 -13.352 3.273 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.225 -14.480 3.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.781 -12.335 4.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.637 -12.655 3.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.903 -11.562 3.072 1.00 0.00 H new ATOM 288 N CYS A 22 -4.488 -9.136 -0.919 1.00 0.00 N ATOM 289 CA CYS A 22 -4.707 -7.704 -0.751 1.00 0.00 C ATOM 290 C CYS A 22 -4.364 -7.268 0.670 1.00 0.00 C ATOM 291 O CYS A 22 -4.258 -8.095 1.575 1.00 0.00 O ATOM 292 CB CYS A 22 -6.160 -7.349 -1.072 1.00 0.00 C ATOM 293 SG CYS A 22 -6.398 -6.617 -2.725 1.00 0.00 S ATOM 0 H CYS A 22 -5.340 -9.697 -0.911 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.052 -7.175 -1.443 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -6.769 -8.250 -0.994 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.527 -6.650 -0.320 1.00 0.00 H new ATOM 0 HG CYS A 22 -5.607 -5.595 -2.865 1.00 0.00 H new ATOM 298 N MET A 23 -4.195 -5.963 0.859 1.00 0.00 N ATOM 299 CA MET A 23 -3.867 -5.420 2.169 1.00 0.00 C ATOM 300 C MET A 23 -4.107 -3.914 2.211 1.00 0.00 C ATOM 301 O MET A 23 -3.630 -3.174 1.349 1.00 0.00 O ATOM 302 CB MET A 23 -2.412 -5.731 2.526 1.00 0.00 C ATOM 303 CG MET A 23 -2.236 -6.272 3.933 1.00 0.00 C ATOM 304 SD MET A 23 -0.952 -7.533 4.038 1.00 0.00 S ATOM 305 CE MET A 23 -0.402 -7.317 5.729 1.00 0.00 C ATOM 0 H MET A 23 -4.280 -5.264 0.121 1.00 0.00 H new ATOM 0 HA MET A 23 -4.520 -5.892 2.903 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.019 -6.457 1.814 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.818 -4.824 2.417 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.989 -5.451 4.605 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.181 -6.692 4.277 1.00 0.00 H new ATOM 0 HE1 MET A 23 0.098 -8.224 6.068 1.00 0.00 H new ATOM 0 HE2 MET A 23 0.292 -6.478 5.781 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.262 -7.117 6.368 1.00 0.00 H new ATOM 315 N ASP A 24 -4.847 -3.467 3.220 1.00 0.00 N ATOM 316 CA ASP A 24 -5.149 -2.049 3.377 1.00 0.00 C ATOM 317 C ASP A 24 -3.869 -1.235 3.527 1.00 0.00 C ATOM 318 O ASP A 24 -2.822 -1.767 3.896 1.00 0.00 O ATOM 319 CB ASP A 24 -6.052 -1.830 4.593 1.00 0.00 C ATOM 320 CG ASP A 24 -7.524 -1.874 4.236 1.00 0.00 C ATOM 321 OD1 ASP A 24 -7.957 -1.056 3.398 1.00 0.00 O ATOM 322 OD2 ASP A 24 -8.245 -2.726 4.796 1.00 0.00 O ATOM 0 H ASP A 24 -5.249 -4.066 3.941 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.670 -1.712 2.481 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.840 -2.593 5.342 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.820 -0.866 5.046 1.00 0.00 H new ATOM 327 N CYS A 25 -3.960 0.058 3.236 1.00 0.00 N ATOM 328 CA CYS A 25 -2.808 0.949 3.337 1.00 0.00 C ATOM 329 C CYS A 25 -2.214 0.921 4.744 1.00 0.00 C ATOM 330 O CYS A 25 -1.030 1.202 4.933 1.00 0.00 O ATOM 331 CB CYS A 25 -3.210 2.379 2.966 1.00 0.00 C ATOM 332 SG CYS A 25 -2.301 3.058 1.540 1.00 0.00 S ATOM 0 H CYS A 25 -4.819 0.513 2.928 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.048 0.599 2.638 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.278 2.400 2.747 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.049 3.026 3.828 1.00 0.00 H new ATOM 337 N ALA A 26 -3.042 0.581 5.728 1.00 0.00 N ATOM 338 CA ALA A 26 -2.595 0.518 7.114 1.00 0.00 C ATOM 339 C ALA A 26 -2.004 -0.848 7.440 1.00 0.00 C ATOM 340 O ALA A 26 -2.733 -1.808 7.691 1.00 0.00 O ATOM 341 CB ALA A 26 -3.747 0.834 8.055 1.00 0.00 C ATOM 0 H ALA A 26 -4.025 0.345 5.590 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.813 1.265 7.251 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.399 0.783 9.087 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.122 1.836 7.848 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.548 0.109 7.906 1.00 0.00 H new ATOM 347 N SER A 27 -0.679 -0.927 7.437 1.00 0.00 N ATOM 348 CA SER A 27 0.016 -2.173 7.734 1.00 0.00 C ATOM 349 C SER A 27 1.522 -1.947 7.805 1.00 0.00 C ATOM 350 O SER A 27 2.181 -2.377 8.752 1.00 0.00 O ATOM 351 CB SER A 27 -0.305 -3.226 6.673 1.00 0.00 C ATOM 352 OG SER A 27 -0.437 -4.512 7.254 1.00 0.00 O ATOM 0 H SER A 27 -0.063 -0.140 7.232 1.00 0.00 H new ATOM 0 HA SER A 27 -0.327 -2.532 8.704 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.228 -2.959 6.159 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.485 -3.242 5.922 1.00 0.00 H new ATOM 0 HG SER A 27 -1.308 -4.892 7.014 1.00 0.00 H new ATOM 358 N CYS A 28 2.060 -1.269 6.797 1.00 0.00 N ATOM 359 CA CYS A 28 3.484 -0.985 6.740 1.00 0.00 C ATOM 360 C CYS A 28 3.803 0.334 7.438 1.00 0.00 C ATOM 361 O CYS A 28 4.421 1.225 6.856 1.00 0.00 O ATOM 362 CB CYS A 28 3.959 -0.938 5.286 1.00 0.00 C ATOM 363 SG CYS A 28 3.194 0.388 4.297 1.00 0.00 S ATOM 0 H CYS A 28 1.527 -0.906 6.007 1.00 0.00 H new ATOM 0 HA CYS A 28 4.011 -1.786 7.259 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.041 -0.809 5.272 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.747 -1.897 4.814 1.00 0.00 H new ATOM 368 N ARG A 29 3.374 0.452 8.691 1.00 0.00 N ATOM 369 CA ARG A 29 3.611 1.662 9.468 1.00 0.00 C ATOM 370 C ARG A 29 4.927 1.575 10.235 1.00 0.00 C ATOM 371 O ARG A 29 5.559 2.592 10.520 1.00 0.00 O ATOM 372 CB ARG A 29 2.454 1.901 10.441 1.00 0.00 C ATOM 373 CG ARG A 29 1.436 2.913 9.941 1.00 0.00 C ATOM 374 CD ARG A 29 0.889 3.761 11.078 1.00 0.00 C ATOM 375 NE ARG A 29 -0.403 4.356 10.745 1.00 0.00 N ATOM 376 CZ ARG A 29 -0.937 5.383 11.403 1.00 0.00 C ATOM 377 NH1 ARG A 29 -0.294 5.930 12.428 1.00 0.00 N ATOM 378 NH2 ARG A 29 -2.117 5.864 11.036 1.00 0.00 N ATOM 0 H ARG A 29 2.861 -0.276 9.189 1.00 0.00 H new ATOM 0 HA ARG A 29 3.675 2.500 8.774 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.949 0.954 10.631 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.857 2.244 11.394 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.899 3.558 9.195 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.616 2.392 9.447 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.785 3.146 11.972 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.601 4.551 11.316 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.926 3.962 9.963 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.614 5.564 12.715 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -0.708 6.717 12.928 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.615 5.447 10.250 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.526 6.651 11.540 1.00 0.00 H new ATOM 392 N ALA A 30 5.334 0.354 10.573 1.00 0.00 N ATOM 393 CA ALA A 30 6.574 0.142 11.311 1.00 0.00 C ATOM 394 C ALA A 30 7.559 -0.704 10.511 1.00 0.00 C ATOM 395 O ALA A 30 8.756 -0.418 10.484 1.00 0.00 O ATOM 396 CB ALA A 30 6.281 -0.516 12.651 1.00 0.00 C ATOM 0 H ALA A 30 4.824 -0.500 10.348 1.00 0.00 H new ATOM 0 HA ALA A 30 7.033 1.115 11.484 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.214 -0.669 13.193 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.623 0.127 13.236 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.795 -1.478 12.486 1.00 0.00 H new ATOM 402 N ARG A 31 7.051 -1.747 9.863 1.00 0.00 N ATOM 403 CA ARG A 31 7.892 -2.635 9.067 1.00 0.00 C ATOM 404 C ARG A 31 7.644 -2.436 7.573 1.00 0.00 C ATOM 405 O ARG A 31 6.831 -3.137 6.972 1.00 0.00 O ATOM 406 CB ARG A 31 7.633 -4.093 9.449 1.00 0.00 C ATOM 407 CG ARG A 31 8.535 -4.599 10.563 1.00 0.00 C ATOM 408 CD ARG A 31 7.972 -4.260 11.933 1.00 0.00 C ATOM 409 NE ARG A 31 6.954 -5.217 12.359 1.00 0.00 N ATOM 410 CZ ARG A 31 6.064 -4.977 13.319 1.00 0.00 C ATOM 411 NH1 ARG A 31 6.063 -3.812 13.956 1.00 0.00 N ATOM 412 NH2 ARG A 31 5.172 -5.903 13.644 1.00 0.00 N ATOM 0 H ARG A 31 6.062 -1.998 9.873 1.00 0.00 H new ATOM 0 HA ARG A 31 8.933 -2.389 9.277 1.00 0.00 H new ATOM 0 HB2 ARG A 31 6.593 -4.200 9.758 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.770 -4.721 8.568 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.654 -5.679 10.474 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.527 -4.160 10.457 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.781 -4.243 12.663 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.541 -3.259 11.910 1.00 0.00 H new ATOM 0 HE ARG A 31 6.923 -6.124 11.893 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.747 -3.096 13.710 1.00 0.00 H new ATOM 0 HH12 ARG A 31 5.379 -3.633 14.691 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.168 -6.800 13.158 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.490 -5.718 14.380 1.00 0.00 H new ATOM 426 N PRO A 32 8.349 -1.475 6.952 1.00 0.00 N ATOM 427 CA PRO A 32 8.205 -1.190 5.522 1.00 0.00 C ATOM 428 C PRO A 32 8.877 -2.248 4.654 1.00 0.00 C ATOM 429 O PRO A 32 10.040 -2.109 4.276 1.00 0.00 O ATOM 430 CB PRO A 32 8.907 0.158 5.362 1.00 0.00 C ATOM 431 CG PRO A 32 9.936 0.174 6.440 1.00 0.00 C ATOM 432 CD PRO A 32 9.345 -0.593 7.594 1.00 0.00 C ATOM 0 HA PRO A 32 7.162 -1.183 5.206 1.00 0.00 H new ATOM 0 HB2 PRO A 32 9.363 0.253 4.377 1.00 0.00 H new ATOM 0 HB3 PRO A 32 8.206 0.986 5.470 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.863 -0.287 6.100 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.177 1.196 6.734 1.00 0.00 H new ATOM 0 HD2 PRO A 32 10.105 -1.166 8.125 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.881 0.073 8.322 1.00 0.00 H new ATOM 440 N HIS A 33 8.138 -3.307 4.344 1.00 0.00 N ATOM 441 CA HIS A 33 8.661 -4.391 3.521 1.00 0.00 C ATOM 442 C HIS A 33 7.524 -5.222 2.934 1.00 0.00 C ATOM 443 O HIS A 33 7.392 -6.411 3.228 1.00 0.00 O ATOM 444 CB HIS A 33 9.591 -5.282 4.347 1.00 0.00 C ATOM 445 CG HIS A 33 10.680 -5.918 3.541 1.00 0.00 C ATOM 446 ND1 HIS A 33 11.803 -5.238 3.124 1.00 0.00 N ATOM 447 CD2 HIS A 33 10.814 -7.182 3.072 1.00 0.00 C ATOM 448 CE1 HIS A 33 12.581 -6.054 2.434 1.00 0.00 C ATOM 449 NE2 HIS A 33 12.003 -7.240 2.389 1.00 0.00 N ATOM 0 H HIS A 33 7.174 -3.438 4.650 1.00 0.00 H new ATOM 0 HA HIS A 33 9.228 -3.953 2.699 1.00 0.00 H new ATOM 0 HB2 HIS A 33 10.039 -4.687 5.143 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.001 -6.063 4.827 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.115 -7.993 3.210 1.00 0.00 H new ATOM 0 HE1 HIS A 33 13.528 -5.795 1.984 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.379 -8.065 1.922 1.00 0.00 H new ATOM 458 N SER A 34 6.708 -4.588 2.100 1.00 0.00 N ATOM 459 CA SER A 34 5.587 -5.261 1.468 1.00 0.00 C ATOM 460 C SER A 34 5.282 -4.648 0.107 1.00 0.00 C ATOM 461 O SER A 34 5.245 -3.426 -0.042 1.00 0.00 O ATOM 462 CB SER A 34 4.347 -5.196 2.364 1.00 0.00 C ATOM 463 OG SER A 34 4.514 -4.245 3.400 1.00 0.00 O ATOM 0 H SER A 34 6.805 -3.605 1.847 1.00 0.00 H new ATOM 0 HA SER A 34 5.861 -6.306 1.322 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.475 -4.935 1.764 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.155 -6.178 2.796 1.00 0.00 H new ATOM 0 HG SER A 34 3.647 -4.060 3.817 1.00 0.00 H new ATOM 469 N ASP A 35 5.064 -5.504 -0.884 1.00 0.00 N ATOM 470 CA ASP A 35 4.762 -5.053 -2.237 1.00 0.00 C ATOM 471 C ASP A 35 3.536 -4.145 -2.251 1.00 0.00 C ATOM 472 O ASP A 35 3.503 -3.141 -2.963 1.00 0.00 O ATOM 473 CB ASP A 35 4.533 -6.252 -3.158 1.00 0.00 C ATOM 474 CG ASP A 35 4.342 -5.843 -4.605 1.00 0.00 C ATOM 475 OD1 ASP A 35 5.306 -5.330 -5.209 1.00 0.00 O ATOM 476 OD2 ASP A 35 3.227 -6.036 -5.134 1.00 0.00 O ATOM 0 H ASP A 35 5.091 -6.518 -0.775 1.00 0.00 H new ATOM 0 HA ASP A 35 5.617 -4.482 -2.600 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.383 -6.930 -3.085 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.655 -6.803 -2.820 1.00 0.00 H new ATOM 481 N PHE A 36 2.528 -4.504 -1.462 1.00 0.00 N ATOM 482 CA PHE A 36 1.301 -3.718 -1.388 1.00 0.00 C ATOM 483 C PHE A 36 1.585 -2.312 -0.870 1.00 0.00 C ATOM 484 O PHE A 36 0.907 -1.355 -1.244 1.00 0.00 O ATOM 485 CB PHE A 36 0.274 -4.413 -0.491 1.00 0.00 C ATOM 486 CG PHE A 36 0.694 -4.517 0.949 1.00 0.00 C ATOM 487 CD1 PHE A 36 0.713 -3.395 1.762 1.00 0.00 C ATOM 488 CD2 PHE A 36 1.066 -5.738 1.489 1.00 0.00 C ATOM 489 CE1 PHE A 36 1.096 -3.489 3.087 1.00 0.00 C ATOM 490 CE2 PHE A 36 1.449 -5.837 2.813 1.00 0.00 C ATOM 491 CZ PHE A 36 1.464 -4.711 3.613 1.00 0.00 C ATOM 0 H PHE A 36 2.536 -5.332 -0.866 1.00 0.00 H new ATOM 0 HA PHE A 36 0.891 -3.636 -2.395 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.669 -3.869 -0.546 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.087 -5.415 -0.878 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.425 -2.436 1.356 1.00 0.00 H new ATOM 0 HD2 PHE A 36 1.056 -6.622 0.868 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.107 -2.607 3.710 1.00 0.00 H new ATOM 0 HE2 PHE A 36 1.736 -6.794 3.222 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.763 -4.787 4.648 1.00 0.00 H new ATOM 501 N CYS A 37 2.591 -2.194 -0.011 1.00 0.00 N ATOM 502 CA CYS A 37 2.964 -0.902 0.553 1.00 0.00 C ATOM 503 C CYS A 37 3.633 -0.025 -0.500 1.00 0.00 C ATOM 504 O CYS A 37 3.527 1.201 -0.458 1.00 0.00 O ATOM 505 CB CYS A 37 3.902 -1.094 1.746 1.00 0.00 C ATOM 506 SG CYS A 37 4.327 0.451 2.613 1.00 0.00 S ATOM 0 H CYS A 37 3.162 -2.976 0.310 1.00 0.00 H new ATOM 0 HA CYS A 37 2.056 -0.404 0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.436 -1.779 2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.820 -1.569 1.400 1.00 0.00 H new ATOM 511 N LEU A 38 4.318 -0.661 -1.444 1.00 0.00 N ATOM 512 CA LEU A 38 5.003 0.061 -2.509 1.00 0.00 C ATOM 513 C LEU A 38 3.999 0.719 -3.451 1.00 0.00 C ATOM 514 O LEU A 38 4.282 1.758 -4.048 1.00 0.00 O ATOM 515 CB LEU A 38 5.910 -0.890 -3.295 1.00 0.00 C ATOM 516 CG LEU A 38 7.331 -1.028 -2.749 1.00 0.00 C ATOM 517 CD1 LEU A 38 8.095 0.277 -2.911 1.00 0.00 C ATOM 518 CD2 LEU A 38 7.301 -1.453 -1.288 1.00 0.00 C ATOM 0 H LEU A 38 4.413 -1.675 -1.493 1.00 0.00 H new ATOM 0 HA LEU A 38 5.613 0.841 -2.054 1.00 0.00 H new ATOM 0 HB2 LEU A 38 5.447 -1.877 -3.314 1.00 0.00 H new ATOM 0 HB3 LEU A 38 5.966 -0.544 -4.327 1.00 0.00 H new ATOM 0 HG LEU A 38 7.846 -1.799 -3.321 1.00 0.00 H new ATOM 0 HD11 LEU A 38 9.104 0.159 -2.517 1.00 0.00 H new ATOM 0 HD12 LEU A 38 8.147 0.540 -3.968 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.582 1.069 -2.365 1.00 0.00 H new ATOM 0 HD21 LEU A 38 8.321 -1.547 -0.915 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.768 -0.704 -0.702 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.793 -2.413 -1.199 1.00 0.00 H new ATOM 530 N GLY A 39 2.825 0.107 -3.579 1.00 0.00 N ATOM 531 CA GLY A 39 1.799 0.648 -4.449 1.00 0.00 C ATOM 532 C GLY A 39 0.838 1.563 -3.714 1.00 0.00 C ATOM 533 O GLY A 39 0.285 2.492 -4.300 1.00 0.00 O ATOM 0 H GLY A 39 2.567 -0.753 -3.095 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.271 1.199 -5.262 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.241 -0.172 -4.901 1.00 0.00 H new ATOM 537 N CYS A 40 0.641 1.297 -2.426 1.00 0.00 N ATOM 538 CA CYS A 40 -0.260 2.103 -1.610 1.00 0.00 C ATOM 539 C CYS A 40 0.384 3.437 -1.244 1.00 0.00 C ATOM 540 O CYS A 40 -0.305 4.441 -1.068 1.00 0.00 O ATOM 541 CB CYS A 40 -0.647 1.344 -0.339 1.00 0.00 C ATOM 542 SG CYS A 40 -2.384 1.570 0.161 1.00 0.00 S ATOM 0 H CYS A 40 1.092 0.531 -1.926 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.159 2.302 -2.194 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.459 0.281 -0.492 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.000 1.668 0.476 1.00 0.00 H new ATOM 547 N ALA A 41 1.709 3.440 -1.134 1.00 0.00 N ATOM 548 CA ALA A 41 2.445 4.650 -0.790 1.00 0.00 C ATOM 549 C ALA A 41 2.181 5.760 -1.802 1.00 0.00 C ATOM 550 O ALA A 41 2.048 6.928 -1.437 1.00 0.00 O ATOM 551 CB ALA A 41 3.935 4.354 -0.703 1.00 0.00 C ATOM 0 H ALA A 41 2.294 2.617 -1.278 1.00 0.00 H new ATOM 0 HA ALA A 41 2.097 4.993 0.184 1.00 0.00 H new ATOM 0 HB1 ALA A 41 4.473 5.266 -0.445 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.112 3.600 0.064 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.289 3.983 -1.665 1.00 0.00 H new