USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 438 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 31 MET CE :methyl -176:sc= -7.45! (180deg=-7.71!) USER MOD Set 1.2: A 39 CYS SG : rot 68:sc= -1.29 USER MOD Set 2.1: A 29 SER OG : rot -100:sc= -1.95 USER MOD Set 2.2: A 58 LYS NZ :NH3+ 137:sc= -1.6 (180deg=-5.89!) USER MOD Set 3.1: A 28 GLN : amide:sc= -3.38 K(o=-8.4,f=-9.5!) USER MOD Set 3.2: A 47 TYR OH : rot 91:sc= -5.02! USER MOD Set 4.1: A 18 GLN : amide:sc= -5.93! C(o=-9.6!,f=-16!) USER MOD Set 4.2: A 37 GLN : amide:sc= -3.69! C(o=-9.6!,f=-7.8!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 MET CE :methyl -153:sc= -4.94! (180deg=-8.56!) USER MOD Single : A 23 GLN : amide:sc= -0.318 X(o=-0.32,f=-0.023) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 42:sc= 0.621 USER MOD Single : A 32 ASN : amide:sc= -0.75 X(o=-0.75,f=-0.78) USER MOD Single : A 36 SER OG : rot -105:sc= -2.64! USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 ASN : amide:sc= -3.8! C(o=-3.8!,f=-6!) USER MOD Single : A 44 ASN : amide:sc= -1.04 X(o=-1,f=-1.4) USER MOD Single : A 48 THR OG1 : rot 50:sc= 0.987 USER MOD Single : A 50 SER OG : rot -170:sc= -1.56! USER MOD Single : A 52 GLN : amide:sc= -0.244 K(o=-0.24,f=-2.6!) USER MOD Single : A 55 THR OG1 : rot -59:sc= 0.888 USER MOD Single : A 56 HIS : no HD1:sc= -0.0584 X(o=-0.058,f=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 160 N LEU A 14 14.677 -0.606 3.100 1.00 0.00 N ATOM 161 CA LEU A 14 14.616 0.746 2.562 1.00 0.00 C ATOM 162 C LEU A 14 14.988 1.777 3.629 1.00 0.00 C ATOM 163 O LEU A 14 15.787 1.493 4.520 1.00 0.00 O ATOM 164 CB LEU A 14 13.227 1.018 1.971 1.00 0.00 C ATOM 165 CG LEU A 14 12.140 1.397 2.975 1.00 0.00 C ATOM 166 CD1 LEU A 14 11.396 2.639 2.513 1.00 0.00 C ATOM 167 CD2 LEU A 14 11.176 0.245 3.160 1.00 0.00 C ATOM 0 HA LEU A 14 15.347 0.837 1.759 1.00 0.00 H new ATOM 0 HB2 LEU A 14 13.315 1.821 1.239 1.00 0.00 H new ATOM 0 HB3 LEU A 14 12.902 0.129 1.431 1.00 0.00 H new ATOM 0 HG LEU A 14 12.613 1.616 3.932 1.00 0.00 H new ATOM 0 HD11 LEU A 14 10.626 2.894 3.241 1.00 0.00 H new ATOM 0 HD12 LEU A 14 12.096 3.469 2.420 1.00 0.00 H new ATOM 0 HD13 LEU A 14 10.932 2.446 1.546 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.406 0.527 3.878 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.711 0.003 2.205 1.00 0.00 H new ATOM 0 HD23 LEU A 14 11.717 -0.626 3.531 1.00 0.00 H new ATOM 179 N SER A 15 14.428 2.975 3.524 1.00 0.00 N ATOM 180 CA SER A 15 14.726 4.047 4.470 1.00 0.00 C ATOM 181 C SER A 15 13.448 4.557 5.133 1.00 0.00 C ATOM 182 O SER A 15 12.389 3.972 4.948 1.00 0.00 O ATOM 183 CB SER A 15 15.444 5.183 3.735 1.00 0.00 C ATOM 184 OG SER A 15 16.098 4.705 2.572 1.00 0.00 O ATOM 0 H SER A 15 13.764 3.231 2.793 1.00 0.00 H new ATOM 0 HA SER A 15 15.374 3.660 5.256 1.00 0.00 H new ATOM 0 HB2 SER A 15 14.725 5.954 3.460 1.00 0.00 H new ATOM 0 HB3 SER A 15 16.172 5.648 4.400 1.00 0.00 H new ATOM 0 HG SER A 15 16.547 5.449 2.120 1.00 0.00 H new ATOM 190 N PRO A 16 13.527 5.646 5.929 1.00 0.00 N ATOM 191 CA PRO A 16 12.355 6.213 6.614 1.00 0.00 C ATOM 192 C PRO A 16 11.187 6.442 5.660 1.00 0.00 C ATOM 193 O PRO A 16 10.030 6.480 6.078 1.00 0.00 O ATOM 194 CB PRO A 16 12.875 7.541 7.161 1.00 0.00 C ATOM 195 CG PRO A 16 14.337 7.322 7.343 1.00 0.00 C ATOM 196 CD PRO A 16 14.757 6.400 6.236 1.00 0.00 C ATOM 0 HA PRO A 16 11.965 5.547 7.384 1.00 0.00 H new ATOM 0 HB2 PRO A 16 12.679 8.360 6.468 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.392 7.799 8.103 1.00 0.00 H new ATOM 0 HG2 PRO A 16 14.882 8.265 7.294 1.00 0.00 H new ATOM 0 HG3 PRO A 16 14.548 6.883 8.318 1.00 0.00 H new ATOM 0 HD2 PRO A 16 15.116 6.953 5.368 1.00 0.00 H new ATOM 0 HD3 PRO A 16 15.565 5.739 6.549 1.00 0.00 H new ATOM 204 N GLU A 17 11.498 6.570 4.369 1.00 0.00 N ATOM 205 CA GLU A 17 10.496 6.767 3.328 1.00 0.00 C ATOM 206 C GLU A 17 9.289 5.864 3.555 1.00 0.00 C ATOM 207 O GLU A 17 8.165 6.184 3.170 1.00 0.00 O ATOM 208 CB GLU A 17 11.182 6.488 1.970 1.00 0.00 C ATOM 209 CG GLU A 17 10.502 5.486 1.013 1.00 0.00 C ATOM 210 CD GLU A 17 10.507 5.975 -0.421 1.00 0.00 C ATOM 211 OE1 GLU A 17 9.759 6.929 -0.726 1.00 0.00 O ATOM 212 OE2 GLU A 17 11.258 5.405 -1.240 1.00 0.00 O ATOM 0 H GLU A 17 12.455 6.539 4.018 1.00 0.00 H new ATOM 0 HA GLU A 17 10.115 7.788 3.345 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.283 7.438 1.444 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.190 6.127 2.172 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.015 4.526 1.070 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.474 5.318 1.335 1.00 0.00 H new ATOM 219 N GLN A 18 9.557 4.726 4.152 1.00 0.00 N ATOM 220 CA GLN A 18 8.553 3.735 4.418 1.00 0.00 C ATOM 221 C GLN A 18 7.443 4.263 5.283 1.00 0.00 C ATOM 222 O GLN A 18 6.304 4.325 4.870 1.00 0.00 O ATOM 223 CB GLN A 18 9.196 2.539 5.096 1.00 0.00 C ATOM 224 CG GLN A 18 8.570 1.243 4.676 1.00 0.00 C ATOM 225 CD GLN A 18 8.871 0.093 5.622 1.00 0.00 C ATOM 226 OE1 GLN A 18 8.066 -0.827 5.766 1.00 0.00 O ATOM 227 NE2 GLN A 18 10.025 0.137 6.284 1.00 0.00 N ATOM 0 H GLN A 18 10.491 4.464 4.468 1.00 0.00 H new ATOM 0 HA GLN A 18 8.114 3.446 3.463 1.00 0.00 H new ATOM 0 HB2 GLN A 18 10.260 2.519 4.861 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.111 2.648 6.177 1.00 0.00 H new ATOM 0 HG2 GLN A 18 7.490 1.375 4.608 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.923 0.984 3.678 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.667 0.916 6.138 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.267 -0.608 6.937 1.00 0.00 H new ATOM 236 N GLN A 19 7.773 4.613 6.492 1.00 0.00 N ATOM 237 CA GLN A 19 6.768 5.106 7.415 1.00 0.00 C ATOM 238 C GLN A 19 6.212 6.437 6.947 1.00 0.00 C ATOM 239 O GLN A 19 5.074 6.786 7.263 1.00 0.00 O ATOM 240 CB GLN A 19 7.332 5.223 8.832 1.00 0.00 C ATOM 241 CG GLN A 19 6.301 4.974 9.920 1.00 0.00 C ATOM 242 CD GLN A 19 6.851 5.216 11.311 1.00 0.00 C ATOM 243 OE1 GLN A 19 6.941 6.357 11.767 1.00 0.00 O ATOM 244 NE2 GLN A 19 7.224 4.141 11.996 1.00 0.00 N ATOM 0 H GLN A 19 8.720 4.570 6.869 1.00 0.00 H new ATOM 0 HA GLN A 19 5.952 4.384 7.437 1.00 0.00 H new ATOM 0 HB2 GLN A 19 8.150 4.512 8.948 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.755 6.219 8.965 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.441 5.623 9.756 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.944 3.947 9.848 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.132 3.214 11.580 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.602 4.242 12.938 1.00 0.00 H new ATOM 253 N GLU A 20 6.996 7.170 6.170 1.00 0.00 N ATOM 254 CA GLU A 20 6.531 8.439 5.650 1.00 0.00 C ATOM 255 C GLU A 20 5.298 8.194 4.795 1.00 0.00 C ATOM 256 O GLU A 20 4.407 9.037 4.706 1.00 0.00 O ATOM 257 CB GLU A 20 7.624 9.122 4.826 1.00 0.00 C ATOM 258 CG GLU A 20 8.760 9.681 5.669 1.00 0.00 C ATOM 259 CD GLU A 20 8.327 10.855 6.524 1.00 0.00 C ATOM 260 OE1 GLU A 20 7.137 11.231 6.459 1.00 0.00 O ATOM 261 OE2 GLU A 20 9.177 11.399 7.261 1.00 0.00 O ATOM 0 H GLU A 20 7.942 6.910 5.891 1.00 0.00 H new ATOM 0 HA GLU A 20 6.280 9.100 6.480 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.031 8.406 4.112 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.179 9.932 4.247 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.152 8.893 6.312 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.574 9.993 5.015 1.00 0.00 H new ATOM 268 N MET A 21 5.264 7.022 4.163 1.00 0.00 N ATOM 269 CA MET A 21 4.158 6.644 3.309 1.00 0.00 C ATOM 270 C MET A 21 3.223 5.661 3.989 1.00 0.00 C ATOM 271 O MET A 21 2.105 6.012 4.314 1.00 0.00 O ATOM 272 CB MET A 21 4.716 6.032 2.036 1.00 0.00 C ATOM 273 CG MET A 21 5.347 7.056 1.118 1.00 0.00 C ATOM 274 SD MET A 21 5.347 6.543 -0.608 1.00 0.00 S ATOM 275 CE MET A 21 6.085 7.976 -1.389 1.00 0.00 C ATOM 0 H MET A 21 5.999 6.319 4.232 1.00 0.00 H new ATOM 0 HA MET A 21 3.575 7.537 3.083 1.00 0.00 H new ATOM 0 HB2 MET A 21 5.459 5.278 2.297 1.00 0.00 H new ATOM 0 HB3 MET A 21 3.915 5.519 1.504 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.810 8.000 1.211 1.00 0.00 H new ATOM 0 HG3 MET A 21 6.373 7.240 1.437 1.00 0.00 H new ATOM 0 HE1 MET A 21 5.738 8.047 -2.420 1.00 0.00 H new ATOM 0 HE2 MET A 21 5.796 8.876 -0.846 1.00 0.00 H new ATOM 0 HE3 MET A 21 7.171 7.878 -1.377 1.00 0.00 H new ATOM 285 N LEU A 22 3.702 4.430 4.174 1.00 0.00 N ATOM 286 CA LEU A 22 2.946 3.333 4.792 1.00 0.00 C ATOM 287 C LEU A 22 1.818 3.812 5.705 1.00 0.00 C ATOM 288 O LEU A 22 0.712 3.275 5.667 1.00 0.00 O ATOM 289 CB LEU A 22 3.896 2.433 5.583 1.00 0.00 C ATOM 290 CG LEU A 22 4.355 1.171 4.854 1.00 0.00 C ATOM 291 CD1 LEU A 22 5.469 0.482 5.628 1.00 0.00 C ATOM 292 CD2 LEU A 22 3.183 0.223 4.646 1.00 0.00 C ATOM 0 H LEU A 22 4.645 4.159 3.894 1.00 0.00 H new ATOM 0 HA LEU A 22 2.479 2.779 3.978 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.776 3.014 5.859 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.404 2.139 6.510 1.00 0.00 H new ATOM 0 HG LEU A 22 4.744 1.458 3.877 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.783 -0.415 5.093 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.316 1.160 5.728 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.107 0.206 6.618 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.526 -0.671 4.125 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.766 -0.058 5.613 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.416 0.718 4.050 1.00 0.00 H new ATOM 304 N GLN A 23 2.098 4.821 6.523 1.00 0.00 N ATOM 305 CA GLN A 23 1.088 5.351 7.429 1.00 0.00 C ATOM 306 C GLN A 23 -0.109 5.884 6.652 1.00 0.00 C ATOM 307 O GLN A 23 -1.232 5.407 6.820 1.00 0.00 O ATOM 308 CB GLN A 23 1.669 6.462 8.303 1.00 0.00 C ATOM 309 CG GLN A 23 0.631 7.139 9.185 1.00 0.00 C ATOM 310 CD GLN A 23 1.095 8.484 9.706 1.00 0.00 C ATOM 311 OE1 GLN A 23 1.093 8.731 10.912 1.00 0.00 O ATOM 312 NE2 GLN A 23 1.497 9.365 8.796 1.00 0.00 N ATOM 0 H GLN A 23 3.006 5.283 6.577 1.00 0.00 H new ATOM 0 HA GLN A 23 0.758 4.534 8.071 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.455 6.046 8.933 1.00 0.00 H new ATOM 0 HB3 GLN A 23 2.136 7.211 7.664 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -0.291 7.272 8.618 1.00 0.00 H new ATOM 0 HG3 GLN A 23 0.396 6.489 10.028 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.482 9.119 7.806 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.820 10.288 9.087 1.00 0.00 H new ATOM 321 N ALA A 24 0.134 6.881 5.808 1.00 0.00 N ATOM 322 CA ALA A 24 -0.931 7.481 5.017 1.00 0.00 C ATOM 323 C ALA A 24 -1.431 6.533 3.928 1.00 0.00 C ATOM 324 O ALA A 24 -2.500 6.745 3.357 1.00 0.00 O ATOM 325 CB ALA A 24 -0.446 8.784 4.403 1.00 0.00 C ATOM 0 H ALA A 24 1.056 7.289 5.655 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.770 7.684 5.682 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.247 9.228 3.812 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.154 9.473 5.195 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.412 8.586 3.760 1.00 0.00 H new ATOM 331 N PHE A 25 -0.656 5.492 3.641 1.00 0.00 N ATOM 332 CA PHE A 25 -1.023 4.527 2.621 1.00 0.00 C ATOM 333 C PHE A 25 -1.995 3.500 3.184 1.00 0.00 C ATOM 334 O PHE A 25 -2.779 2.905 2.447 1.00 0.00 O ATOM 335 CB PHE A 25 0.223 3.829 2.082 1.00 0.00 C ATOM 336 CG PHE A 25 -0.027 3.047 0.824 1.00 0.00 C ATOM 337 CD1 PHE A 25 -0.799 1.896 0.846 1.00 0.00 C ATOM 338 CD2 PHE A 25 0.508 3.466 -0.381 1.00 0.00 C ATOM 339 CE1 PHE A 25 -1.033 1.180 -0.312 1.00 0.00 C ATOM 340 CE2 PHE A 25 0.279 2.753 -1.541 1.00 0.00 C ATOM 341 CZ PHE A 25 -0.493 1.609 -1.506 1.00 0.00 C ATOM 0 H PHE A 25 0.232 5.298 4.104 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.512 5.057 1.804 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.994 4.575 1.890 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.613 3.157 2.847 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.222 1.555 1.779 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.112 4.361 -0.415 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.638 0.286 -0.282 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.704 3.090 -2.475 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.674 1.051 -2.413 1.00 0.00 H new ATOM 351 N SER A 26 -1.945 3.307 4.497 1.00 0.00 N ATOM 352 CA SER A 26 -2.834 2.366 5.159 1.00 0.00 C ATOM 353 C SER A 26 -4.270 2.867 5.051 1.00 0.00 C ATOM 354 O SER A 26 -5.202 2.087 4.848 1.00 0.00 O ATOM 355 CB SER A 26 -2.417 2.187 6.625 1.00 0.00 C ATOM 356 OG SER A 26 -3.429 2.616 7.524 1.00 0.00 O ATOM 0 H SER A 26 -1.299 3.790 5.121 1.00 0.00 H new ATOM 0 HA SER A 26 -2.768 1.393 4.673 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.189 1.138 6.811 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.503 2.750 6.813 1.00 0.00 H new ATOM 0 HG SER A 26 -3.125 2.484 8.446 1.00 0.00 H new ATOM 362 N THR A 27 -4.432 4.182 5.176 1.00 0.00 N ATOM 363 CA THR A 27 -5.747 4.804 5.080 1.00 0.00 C ATOM 364 C THR A 27 -6.253 4.823 3.633 1.00 0.00 C ATOM 365 O THR A 27 -7.384 5.238 3.375 1.00 0.00 O ATOM 366 CB THR A 27 -5.699 6.230 5.630 1.00 0.00 C ATOM 367 OG1 THR A 27 -4.430 6.815 5.395 1.00 0.00 O ATOM 368 CG2 THR A 27 -5.971 6.306 7.118 1.00 0.00 C ATOM 0 H THR A 27 -3.668 4.836 5.344 1.00 0.00 H new ATOM 0 HA THR A 27 -6.440 4.209 5.675 1.00 0.00 H new ATOM 0 HB THR A 27 -6.486 6.770 5.104 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.129 6.591 4.490 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.922 7.345 7.444 1.00 0.00 H new ATOM 0 HG22 THR A 27 -6.963 5.906 7.327 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.224 5.722 7.655 1.00 0.00 H new ATOM 376 N GLN A 28 -5.417 4.371 2.688 1.00 0.00 N ATOM 377 CA GLN A 28 -5.789 4.337 1.270 1.00 0.00 C ATOM 378 C GLN A 28 -7.231 3.854 1.095 1.00 0.00 C ATOM 379 O GLN A 28 -8.166 4.653 1.142 1.00 0.00 O ATOM 380 CB GLN A 28 -4.829 3.427 0.491 1.00 0.00 C ATOM 381 CG GLN A 28 -3.594 4.129 -0.057 1.00 0.00 C ATOM 382 CD GLN A 28 -3.903 5.476 -0.683 1.00 0.00 C ATOM 383 OE1 GLN A 28 -4.588 5.556 -1.703 1.00 0.00 O ATOM 384 NE2 GLN A 28 -3.398 6.541 -0.073 1.00 0.00 N ATOM 0 H GLN A 28 -4.478 4.024 2.882 1.00 0.00 H new ATOM 0 HA GLN A 28 -5.717 5.350 0.875 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.509 2.615 1.144 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -5.372 2.974 -0.339 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.874 4.267 0.750 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.120 3.489 -0.802 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.836 6.427 0.770 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.572 7.474 -0.448 1.00 0.00 H new ATOM 393 N SER A 29 -7.412 2.545 0.923 1.00 0.00 N ATOM 394 CA SER A 29 -8.745 1.988 0.780 1.00 0.00 C ATOM 395 C SER A 29 -9.273 1.544 2.140 1.00 0.00 C ATOM 396 O SER A 29 -10.482 1.432 2.348 1.00 0.00 O ATOM 397 CB SER A 29 -8.749 0.803 -0.174 1.00 0.00 C ATOM 398 OG SER A 29 -10.068 0.342 -0.406 1.00 0.00 O ATOM 0 H SER A 29 -6.657 1.861 0.880 1.00 0.00 H new ATOM 0 HA SER A 29 -9.389 2.765 0.369 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.289 1.091 -1.119 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.146 -0.004 0.241 1.00 0.00 H new ATOM 0 HG SER A 29 -10.241 -0.448 0.148 1.00 0.00 H new ATOM 404 N GLY A 30 -8.344 1.287 3.062 1.00 0.00 N ATOM 405 CA GLY A 30 -8.705 0.851 4.396 1.00 0.00 C ATOM 406 C GLY A 30 -8.007 -0.438 4.801 1.00 0.00 C ATOM 407 O GLY A 30 -8.503 -1.174 5.655 1.00 0.00 O ATOM 0 H GLY A 30 -7.340 1.375 2.902 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.454 1.635 5.110 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.784 0.707 4.447 1.00 0.00 H new ATOM 411 N MET A 31 -6.859 -0.718 4.184 1.00 0.00 N ATOM 412 CA MET A 31 -6.104 -1.933 4.481 1.00 0.00 C ATOM 413 C MET A 31 -5.307 -1.786 5.779 1.00 0.00 C ATOM 414 O MET A 31 -5.649 -0.972 6.637 1.00 0.00 O ATOM 415 CB MET A 31 -5.172 -2.263 3.315 1.00 0.00 C ATOM 416 CG MET A 31 -3.984 -1.325 3.200 1.00 0.00 C ATOM 417 SD MET A 31 -2.420 -2.209 3.071 1.00 0.00 S ATOM 418 CE MET A 31 -2.245 -2.332 1.293 1.00 0.00 C ATOM 0 H MET A 31 -6.433 -0.120 3.476 1.00 0.00 H new ATOM 0 HA MET A 31 -6.810 -2.752 4.617 1.00 0.00 H new ATOM 0 HB2 MET A 31 -4.808 -3.284 3.430 1.00 0.00 H new ATOM 0 HB3 MET A 31 -5.741 -2.230 2.386 1.00 0.00 H new ATOM 0 HG2 MET A 31 -4.111 -0.688 2.325 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.957 -0.669 4.070 1.00 0.00 H new ATOM 0 HE1 MET A 31 -1.358 -2.918 1.054 1.00 0.00 H new ATOM 0 HE2 MET A 31 -3.125 -2.819 0.874 1.00 0.00 H new ATOM 0 HE3 MET A 31 -2.145 -1.334 0.867 1.00 0.00 H new ATOM 428 N ASN A 32 -4.248 -2.586 5.926 1.00 0.00 N ATOM 429 CA ASN A 32 -3.421 -2.546 7.129 1.00 0.00 C ATOM 430 C ASN A 32 -2.208 -1.637 6.948 1.00 0.00 C ATOM 431 O ASN A 32 -2.133 -0.870 5.988 1.00 0.00 O ATOM 432 CB ASN A 32 -2.976 -3.943 7.496 1.00 0.00 C ATOM 433 CG ASN A 32 -3.609 -4.457 8.762 1.00 0.00 C ATOM 434 OD1 ASN A 32 -3.862 -3.709 9.706 1.00 0.00 O ATOM 435 ND2 ASN A 32 -3.866 -5.752 8.774 1.00 0.00 N ATOM 0 H ASN A 32 -3.946 -3.266 5.228 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.025 -2.134 7.937 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.217 -4.620 6.677 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -1.892 -3.953 7.610 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.296 -6.179 9.595 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.635 -6.325 7.963 1.00 0.00 H new ATOM 442 N LEU A 33 -1.266 -1.724 7.884 1.00 0.00 N ATOM 443 CA LEU A 33 -0.060 -0.903 7.840 1.00 0.00 C ATOM 444 C LEU A 33 1.169 -1.709 7.410 1.00 0.00 C ATOM 445 O LEU A 33 2.283 -1.185 7.405 1.00 0.00 O ATOM 446 CB LEU A 33 0.193 -0.278 9.214 1.00 0.00 C ATOM 447 CG LEU A 33 0.714 1.163 9.198 1.00 0.00 C ATOM 448 CD1 LEU A 33 1.771 1.344 8.118 1.00 0.00 C ATOM 449 CD2 LEU A 33 -0.432 2.141 8.993 1.00 0.00 C ATOM 0 H LEU A 33 -1.315 -2.356 8.683 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.223 -0.122 7.097 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.737 -0.303 9.782 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.911 -0.899 9.750 1.00 0.00 H new ATOM 0 HG LEU A 33 1.176 1.369 10.163 1.00 0.00 H new ATOM 0 HD11 LEU A 33 2.126 2.375 8.126 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.606 0.671 8.310 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.338 1.116 7.144 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.044 3.160 8.984 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.923 1.932 8.043 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.151 2.034 9.805 1.00 0.00 H new ATOM 461 N GLU A 34 0.976 -2.979 7.060 1.00 0.00 N ATOM 462 CA GLU A 34 2.094 -3.824 6.646 1.00 0.00 C ATOM 463 C GLU A 34 1.935 -4.304 5.210 1.00 0.00 C ATOM 464 O GLU A 34 2.923 -4.579 4.529 1.00 0.00 O ATOM 465 CB GLU A 34 2.230 -5.023 7.584 1.00 0.00 C ATOM 466 CG GLU A 34 0.897 -5.610 8.018 1.00 0.00 C ATOM 467 CD GLU A 34 1.052 -6.708 9.051 1.00 0.00 C ATOM 468 OE1 GLU A 34 1.676 -7.742 8.730 1.00 0.00 O ATOM 469 OE2 GLU A 34 0.550 -6.536 10.181 1.00 0.00 O ATOM 0 H GLU A 34 0.067 -3.442 7.054 1.00 0.00 H new ATOM 0 HA GLU A 34 2.999 -3.219 6.700 1.00 0.00 H new ATOM 0 HB2 GLU A 34 2.814 -5.798 7.087 1.00 0.00 H new ATOM 0 HB3 GLU A 34 2.789 -4.720 8.469 1.00 0.00 H new ATOM 0 HG2 GLU A 34 0.271 -4.817 8.427 1.00 0.00 H new ATOM 0 HG3 GLU A 34 0.378 -6.008 7.146 1.00 0.00 H new ATOM 476 N TRP A 35 0.698 -4.383 4.741 1.00 0.00 N ATOM 477 CA TRP A 35 0.443 -4.809 3.371 1.00 0.00 C ATOM 478 C TRP A 35 0.540 -3.615 2.427 1.00 0.00 C ATOM 479 O TRP A 35 0.651 -3.778 1.211 1.00 0.00 O ATOM 480 CB TRP A 35 -0.923 -5.488 3.253 1.00 0.00 C ATOM 481 CG TRP A 35 -1.245 -6.372 4.410 1.00 0.00 C ATOM 482 CD1 TRP A 35 -1.546 -6.001 5.679 1.00 0.00 C ATOM 483 CD2 TRP A 35 -1.291 -7.782 4.387 1.00 0.00 C ATOM 484 NE1 TRP A 35 -1.785 -7.101 6.454 1.00 0.00 N ATOM 485 CE2 TRP A 35 -1.629 -8.219 5.677 1.00 0.00 C ATOM 486 CE3 TRP A 35 -1.077 -8.707 3.388 1.00 0.00 C ATOM 487 CZ2 TRP A 35 -1.756 -9.567 5.990 1.00 0.00 C ATOM 488 CZ3 TRP A 35 -1.201 -10.051 3.688 1.00 0.00 C ATOM 489 CH2 TRP A 35 -1.539 -10.470 4.983 1.00 0.00 C ATOM 0 H TRP A 35 -0.138 -4.160 5.282 1.00 0.00 H new ATOM 0 HA TRP A 35 1.200 -5.540 3.088 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -1.694 -4.723 3.163 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -0.950 -6.077 2.336 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -1.591 -4.980 6.028 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -2.037 -7.091 7.442 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -0.817 -8.388 2.389 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -2.015 -9.890 6.987 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -1.036 -10.787 2.915 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -1.630 -11.526 5.191 1.00 0.00 H new ATOM 500 N SER A 36 0.511 -2.410 2.998 1.00 0.00 N ATOM 501 CA SER A 36 0.612 -1.189 2.220 1.00 0.00 C ATOM 502 C SER A 36 2.041 -0.999 1.719 1.00 0.00 C ATOM 503 O SER A 36 2.266 -0.407 0.663 1.00 0.00 O ATOM 504 CB SER A 36 0.181 0.008 3.070 1.00 0.00 C ATOM 505 OG SER A 36 0.552 -0.169 4.426 1.00 0.00 O ATOM 0 H SER A 36 0.418 -2.260 4.003 1.00 0.00 H new ATOM 0 HA SER A 36 -0.050 -1.263 1.357 1.00 0.00 H new ATOM 0 HB2 SER A 36 0.638 0.918 2.681 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.899 0.138 2.999 1.00 0.00 H new ATOM 0 HG SER A 36 -0.242 -0.387 4.957 1.00 0.00 H new ATOM 511 N GLN A 37 3.008 -1.511 2.484 1.00 0.00 N ATOM 512 CA GLN A 37 4.415 -1.401 2.112 1.00 0.00 C ATOM 513 C GLN A 37 4.671 -2.043 0.751 1.00 0.00 C ATOM 514 O GLN A 37 5.320 -1.449 -0.111 1.00 0.00 O ATOM 515 CB GLN A 37 5.305 -2.061 3.172 1.00 0.00 C ATOM 516 CG GLN A 37 6.765 -2.168 2.757 1.00 0.00 C ATOM 517 CD GLN A 37 7.660 -2.664 3.876 1.00 0.00 C ATOM 518 OE1 GLN A 37 7.225 -3.416 4.749 1.00 0.00 O ATOM 519 NE2 GLN A 37 8.919 -2.243 3.855 1.00 0.00 N ATOM 0 H GLN A 37 2.840 -2.004 3.361 1.00 0.00 H new ATOM 0 HA GLN A 37 4.662 -0.341 2.050 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.240 -1.489 4.097 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.922 -3.059 3.386 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.847 -2.844 1.906 1.00 0.00 H new ATOM 0 HG3 GLN A 37 7.116 -1.191 2.424 1.00 0.00 H new ATOM 0 HE21 GLN A 37 9.236 -1.620 3.112 1.00 0.00 H new ATOM 0 HE22 GLN A 37 9.569 -2.542 4.582 1.00 0.00 H new ATOM 528 N LYS A 38 4.167 -3.259 0.563 1.00 0.00 N ATOM 529 CA LYS A 38 4.354 -3.969 -0.697 1.00 0.00 C ATOM 530 C LYS A 38 3.885 -3.116 -1.868 1.00 0.00 C ATOM 531 O LYS A 38 4.515 -3.092 -2.925 1.00 0.00 O ATOM 532 CB LYS A 38 3.599 -5.299 -0.680 1.00 0.00 C ATOM 533 CG LYS A 38 4.317 -6.396 0.089 1.00 0.00 C ATOM 534 CD LYS A 38 5.344 -7.105 -0.779 1.00 0.00 C ATOM 535 CE LYS A 38 5.532 -8.551 -0.351 1.00 0.00 C ATOM 536 NZ LYS A 38 6.943 -8.838 0.030 1.00 0.00 N ATOM 0 H LYS A 38 3.629 -3.770 1.263 1.00 0.00 H new ATOM 0 HA LYS A 38 5.418 -4.172 -0.818 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.614 -5.143 -0.239 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.440 -5.630 -1.706 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.810 -5.967 0.961 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.590 -7.119 0.458 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.026 -7.071 -1.821 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.297 -6.580 -0.719 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.877 -8.768 0.493 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.234 -9.212 -1.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.030 -9.834 0.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 7.566 -8.655 -0.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.220 -8.225 0.823 1.00 0.00 H new ATOM 550 N CYS A 39 2.782 -2.411 -1.666 1.00 0.00 N ATOM 551 CA CYS A 39 2.232 -1.546 -2.698 1.00 0.00 C ATOM 552 C CYS A 39 3.180 -0.386 -2.977 1.00 0.00 C ATOM 553 O CYS A 39 3.301 0.074 -4.112 1.00 0.00 O ATOM 554 CB CYS A 39 0.868 -1.012 -2.264 1.00 0.00 C ATOM 555 SG CYS A 39 -0.270 -2.291 -1.684 1.00 0.00 S ATOM 0 H CYS A 39 2.250 -2.421 -0.796 1.00 0.00 H new ATOM 0 HA CYS A 39 2.111 -2.128 -3.612 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.012 -0.280 -1.469 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.411 -0.486 -3.103 1.00 0.00 H new ATOM 0 HG CYS A 39 0.165 -2.782 -0.562 1.00 0.00 H new ATOM 561 N LEU A 40 3.847 0.079 -1.928 1.00 0.00 N ATOM 562 CA LEU A 40 4.787 1.186 -2.045 1.00 0.00 C ATOM 563 C LEU A 40 6.214 0.701 -2.242 1.00 0.00 C ATOM 564 O LEU A 40 7.161 1.466 -2.089 1.00 0.00 O ATOM 565 CB LEU A 40 4.729 2.053 -0.803 1.00 0.00 C ATOM 566 CG LEU A 40 3.395 2.729 -0.560 1.00 0.00 C ATOM 567 CD1 LEU A 40 3.076 2.715 0.905 1.00 0.00 C ATOM 568 CD2 LEU A 40 3.438 4.149 -1.074 1.00 0.00 C ATOM 0 H LEU A 40 3.754 -0.295 -0.984 1.00 0.00 H new ATOM 0 HA LEU A 40 4.496 1.764 -2.922 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.972 1.438 0.064 1.00 0.00 H new ATOM 0 HB3 LEU A 40 5.501 2.819 -0.876 1.00 0.00 H new ATOM 0 HG LEU A 40 2.615 2.186 -1.094 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.116 3.203 1.073 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.026 1.684 1.257 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.854 3.248 1.452 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.476 4.630 -0.896 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.221 4.701 -0.554 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.648 4.143 -2.143 1.00 0.00 H new ATOM 580 N GLN A 41 6.373 -0.563 -2.578 1.00 0.00 N ATOM 581 CA GLN A 41 7.701 -1.114 -2.800 1.00 0.00 C ATOM 582 C GLN A 41 7.862 -1.513 -4.261 1.00 0.00 C ATOM 583 O GLN A 41 8.942 -1.376 -4.838 1.00 0.00 O ATOM 584 CB GLN A 41 7.948 -2.315 -1.885 1.00 0.00 C ATOM 585 CG GLN A 41 8.203 -1.933 -0.436 1.00 0.00 C ATOM 586 CD GLN A 41 9.440 -2.600 0.133 1.00 0.00 C ATOM 587 OE1 GLN A 41 10.471 -1.958 0.331 1.00 0.00 O ATOM 588 NE2 GLN A 41 9.343 -3.898 0.399 1.00 0.00 N ATOM 0 H GLN A 41 5.608 -1.226 -2.703 1.00 0.00 H new ATOM 0 HA GLN A 41 8.440 -0.349 -2.561 1.00 0.00 H new ATOM 0 HB2 GLN A 41 7.085 -2.979 -1.931 1.00 0.00 H new ATOM 0 HB3 GLN A 41 8.803 -2.877 -2.260 1.00 0.00 H new ATOM 0 HG2 GLN A 41 8.312 -0.851 -0.363 1.00 0.00 H new ATOM 0 HG3 GLN A 41 7.337 -2.208 0.166 1.00 0.00 H new ATOM 0 HE21 GLN A 41 8.469 -4.391 0.219 1.00 0.00 H new ATOM 0 HE22 GLN A 41 10.143 -4.401 0.783 1.00 0.00 H new ATOM 597 N ASP A 42 6.773 -1.983 -4.861 1.00 0.00 N ATOM 598 CA ASP A 42 6.782 -2.375 -6.263 1.00 0.00 C ATOM 599 C ASP A 42 6.782 -1.134 -7.147 1.00 0.00 C ATOM 600 O ASP A 42 7.305 -1.146 -8.262 1.00 0.00 O ATOM 601 CB ASP A 42 5.561 -3.242 -6.583 1.00 0.00 C ATOM 602 CG ASP A 42 5.864 -4.725 -6.489 1.00 0.00 C ATOM 603 OD1 ASP A 42 6.566 -5.245 -7.382 1.00 0.00 O ATOM 604 OD2 ASP A 42 5.400 -5.365 -5.522 1.00 0.00 O ATOM 0 H ASP A 42 5.873 -2.101 -4.396 1.00 0.00 H new ATOM 0 HA ASP A 42 7.684 -2.956 -6.458 1.00 0.00 H new ATOM 0 HB2 ASP A 42 4.753 -2.995 -5.895 1.00 0.00 H new ATOM 0 HB3 ASP A 42 5.207 -3.009 -7.587 1.00 0.00 H new ATOM 609 N ASN A 43 6.192 -0.060 -6.630 1.00 0.00 N ATOM 610 CA ASN A 43 6.117 1.203 -7.350 1.00 0.00 C ATOM 611 C ASN A 43 7.264 2.133 -6.951 1.00 0.00 C ATOM 612 O ASN A 43 7.540 3.116 -7.640 1.00 0.00 O ATOM 613 CB ASN A 43 4.771 1.874 -7.086 1.00 0.00 C ATOM 614 CG ASN A 43 3.613 1.065 -7.636 1.00 0.00 C ATOM 615 OD1 ASN A 43 2.938 1.482 -8.576 1.00 0.00 O ATOM 616 ND2 ASN A 43 3.377 -0.104 -7.047 1.00 0.00 N ATOM 0 H ASN A 43 5.756 -0.042 -5.708 1.00 0.00 H new ATOM 0 HA ASN A 43 6.209 0.996 -8.416 1.00 0.00 H new ATOM 0 HB2 ASN A 43 4.639 2.011 -6.013 1.00 0.00 H new ATOM 0 HB3 ASN A 43 4.766 2.866 -7.537 1.00 0.00 H new ATOM 0 HD21 ASN A 43 2.611 -0.693 -7.372 1.00 0.00 H new ATOM 0 HD22 ASN A 43 3.962 -0.411 -6.270 1.00 0.00 H new ATOM 623 N ASN A 44 7.940 1.805 -5.845 1.00 0.00 N ATOM 624 CA ASN A 44 9.075 2.590 -5.355 1.00 0.00 C ATOM 625 C ASN A 44 8.637 3.782 -4.508 1.00 0.00 C ATOM 626 O ASN A 44 9.296 4.822 -4.516 1.00 0.00 O ATOM 627 CB ASN A 44 9.954 3.074 -6.515 1.00 0.00 C ATOM 628 CG ASN A 44 10.169 2.001 -7.564 1.00 0.00 C ATOM 629 OD1 ASN A 44 10.242 0.813 -7.248 1.00 0.00 O ATOM 630 ND2 ASN A 44 10.273 2.415 -8.821 1.00 0.00 N ATOM 0 H ASN A 44 7.717 0.994 -5.269 1.00 0.00 H new ATOM 0 HA ASN A 44 9.656 1.924 -4.718 1.00 0.00 H new ATOM 0 HB2 ASN A 44 9.491 3.945 -6.979 1.00 0.00 H new ATOM 0 HB3 ASN A 44 10.920 3.396 -6.126 1.00 0.00 H new ATOM 0 HD21 ASN A 44 10.419 1.739 -9.570 1.00 0.00 H new ATOM 0 HD22 ASN A 44 10.206 3.410 -9.038 1.00 0.00 H new ATOM 637 N TRP A 45 7.550 3.632 -3.751 1.00 0.00 N ATOM 638 CA TRP A 45 7.091 4.712 -2.890 1.00 0.00 C ATOM 639 C TRP A 45 6.822 5.991 -3.674 1.00 0.00 C ATOM 640 O TRP A 45 7.471 7.015 -3.461 1.00 0.00 O ATOM 641 CB TRP A 45 8.132 4.948 -1.794 1.00 0.00 C ATOM 642 CG TRP A 45 8.460 3.679 -1.079 1.00 0.00 C ATOM 643 CD1 TRP A 45 9.392 2.748 -1.441 1.00 0.00 C ATOM 644 CD2 TRP A 45 7.823 3.171 0.096 1.00 0.00 C ATOM 645 NE1 TRP A 45 9.360 1.693 -0.567 1.00 0.00 N ATOM 646 CE2 TRP A 45 8.409 1.934 0.382 1.00 0.00 C ATOM 647 CE3 TRP A 45 6.811 3.638 0.938 1.00 0.00 C ATOM 648 CZ2 TRP A 45 8.013 1.168 1.460 1.00 0.00 C ATOM 649 CZ3 TRP A 45 6.420 2.870 2.003 1.00 0.00 C ATOM 650 CH2 TRP A 45 7.020 1.651 2.255 1.00 0.00 C ATOM 0 H TRP A 45 6.981 2.786 -3.719 1.00 0.00 H new ATOM 0 HA TRP A 45 6.142 4.421 -2.439 1.00 0.00 H new ATOM 0 HB2 TRP A 45 9.038 5.366 -2.233 1.00 0.00 H new ATOM 0 HB3 TRP A 45 7.755 5.682 -1.082 1.00 0.00 H new ATOM 0 HD1 TRP A 45 10.055 2.831 -2.289 1.00 0.00 H new ATOM 0 HE1 TRP A 45 9.951 0.863 -0.617 1.00 0.00 H new ATOM 0 HE3 TRP A 45 6.342 4.593 0.752 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 8.477 0.215 1.666 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 5.633 3.222 2.654 1.00 0.00 H new ATOM 0 HH2 TRP A 45 6.693 1.068 3.103 1.00 0.00 H new ATOM 661 N ASP A 46 5.840 5.925 -4.567 1.00 0.00 N ATOM 662 CA ASP A 46 5.448 7.077 -5.371 1.00 0.00 C ATOM 663 C ASP A 46 4.266 7.785 -4.735 1.00 0.00 C ATOM 664 O ASP A 46 3.994 8.952 -5.019 1.00 0.00 O ATOM 665 CB ASP A 46 5.103 6.645 -6.797 1.00 0.00 C ATOM 666 CG ASP A 46 6.225 6.932 -7.775 1.00 0.00 C ATOM 667 OD1 ASP A 46 6.584 8.117 -7.935 1.00 0.00 O ATOM 668 OD2 ASP A 46 6.744 5.971 -8.381 1.00 0.00 O ATOM 0 H ASP A 46 5.298 5.081 -4.753 1.00 0.00 H new ATOM 0 HA ASP A 46 6.289 7.769 -5.414 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.880 5.578 -6.807 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.200 7.162 -7.122 1.00 0.00 H new ATOM 673 N TYR A 47 3.563 7.062 -3.882 1.00 0.00 N ATOM 674 CA TYR A 47 2.403 7.577 -3.201 1.00 0.00 C ATOM 675 C TYR A 47 1.458 8.269 -4.143 1.00 0.00 C ATOM 676 O TYR A 47 1.185 9.461 -4.037 1.00 0.00 O ATOM 677 CB TYR A 47 2.746 8.505 -2.074 1.00 0.00 C ATOM 678 CG TYR A 47 1.704 8.440 -0.991 1.00 0.00 C ATOM 679 CD1 TYR A 47 0.408 8.873 -1.243 1.00 0.00 C ATOM 680 CD2 TYR A 47 1.999 7.929 0.265 1.00 0.00 C ATOM 681 CE1 TYR A 47 -0.563 8.807 -0.277 1.00 0.00 C ATOM 682 CE2 TYR A 47 1.027 7.859 1.243 1.00 0.00 C ATOM 683 CZ TYR A 47 -0.255 8.302 0.965 1.00 0.00 C ATOM 684 OH TYR A 47 -1.232 8.241 1.925 1.00 0.00 O ATOM 0 H TYR A 47 3.787 6.096 -3.645 1.00 0.00 H new ATOM 0 HA TYR A 47 1.911 6.701 -2.779 1.00 0.00 H new ATOM 0 HB2 TYR A 47 3.720 8.241 -1.663 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.824 9.526 -2.449 1.00 0.00 H new ATOM 0 HD1 TYR A 47 0.161 9.269 -2.217 1.00 0.00 H new ATOM 0 HD2 TYR A 47 2.999 7.583 0.480 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.565 9.150 -0.490 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.265 7.461 2.218 1.00 0.00 H new ATOM 0 HH TYR A 47 -1.688 7.375 1.873 1.00 0.00 H new ATOM 694 N THR A 48 0.966 7.481 -5.044 1.00 0.00 N ATOM 695 CA THR A 48 0.007 7.923 -6.037 1.00 0.00 C ATOM 696 C THR A 48 -0.194 6.798 -7.041 1.00 0.00 C ATOM 697 O THR A 48 -1.305 6.308 -7.232 1.00 0.00 O ATOM 698 CB THR A 48 0.476 9.223 -6.727 1.00 0.00 C ATOM 699 OG1 THR A 48 0.092 10.356 -5.970 1.00 0.00 O ATOM 700 CG2 THR A 48 -0.069 9.427 -8.129 1.00 0.00 C ATOM 0 H THR A 48 1.215 6.495 -5.122 1.00 0.00 H new ATOM 0 HA THR A 48 -0.943 8.154 -5.556 1.00 0.00 H new ATOM 0 HB THR A 48 1.559 9.115 -6.794 1.00 0.00 H new ATOM 0 HG1 THR A 48 0.356 10.229 -5.035 1.00 0.00 H new ATOM 0 HG21 THR A 48 0.313 10.364 -8.535 1.00 0.00 H new ATOM 0 HG22 THR A 48 0.246 8.600 -8.766 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.158 9.463 -8.094 1.00 0.00 H new ATOM 708 N ARG A 49 0.908 6.369 -7.644 1.00 0.00 N ATOM 709 CA ARG A 49 0.876 5.271 -8.593 1.00 0.00 C ATOM 710 C ARG A 49 0.871 3.948 -7.837 1.00 0.00 C ATOM 711 O ARG A 49 0.418 2.926 -8.354 1.00 0.00 O ATOM 712 CB ARG A 49 2.078 5.338 -9.538 1.00 0.00 C ATOM 713 CG ARG A 49 1.876 4.571 -10.835 1.00 0.00 C ATOM 714 CD ARG A 49 2.834 3.395 -10.940 1.00 0.00 C ATOM 715 NE ARG A 49 3.142 3.063 -12.329 1.00 0.00 N ATOM 716 CZ ARG A 49 2.305 2.415 -13.134 1.00 0.00 C ATOM 717 NH1 ARG A 49 1.117 2.032 -12.688 1.00 0.00 N ATOM 718 NH2 ARG A 49 2.657 2.150 -14.384 1.00 0.00 N ATOM 0 H ARG A 49 1.834 6.767 -7.490 1.00 0.00 H new ATOM 0 HA ARG A 49 -0.031 5.348 -9.193 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.288 6.382 -9.772 1.00 0.00 H new ATOM 0 HB3 ARG A 49 2.955 4.943 -9.025 1.00 0.00 H new ATOM 0 HG2 ARG A 49 0.849 4.211 -10.890 1.00 0.00 H new ATOM 0 HG3 ARG A 49 2.025 5.240 -11.682 1.00 0.00 H new ATOM 0 HD2 ARG A 49 3.757 3.631 -10.410 1.00 0.00 H new ATOM 0 HD3 ARG A 49 2.397 2.526 -10.448 1.00 0.00 H new ATOM 0 HE ARG A 49 4.049 3.344 -12.702 1.00 0.00 H new ATOM 0 HH11 ARG A 49 0.844 2.234 -11.726 1.00 0.00 H new ATOM 0 HH12 ARG A 49 0.476 1.535 -13.307 1.00 0.00 H new ATOM 0 HH21 ARG A 49 3.571 2.443 -14.730 1.00 0.00 H new ATOM 0 HH22 ARG A 49 2.014 1.653 -15.000 1.00 0.00 H new ATOM 732 N SER A 50 1.357 3.981 -6.595 1.00 0.00 N ATOM 733 CA SER A 50 1.387 2.797 -5.757 1.00 0.00 C ATOM 734 C SER A 50 -0.024 2.470 -5.304 1.00 0.00 C ATOM 735 O SER A 50 -0.616 1.499 -5.765 1.00 0.00 O ATOM 736 CB SER A 50 2.301 3.022 -4.549 1.00 0.00 C ATOM 737 OG SER A 50 3.560 3.532 -4.949 1.00 0.00 O ATOM 0 H SER A 50 1.734 4.819 -6.153 1.00 0.00 H new ATOM 0 HA SER A 50 1.784 1.958 -6.329 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.828 3.717 -3.856 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.439 2.082 -4.014 1.00 0.00 H new ATOM 0 HG SER A 50 4.176 3.518 -4.187 1.00 0.00 H new ATOM 743 N ALA A 51 -0.570 3.297 -4.417 1.00 0.00 N ATOM 744 CA ALA A 51 -1.929 3.087 -3.936 1.00 0.00 C ATOM 745 C ALA A 51 -2.906 2.980 -5.106 1.00 0.00 C ATOM 746 O ALA A 51 -3.988 2.419 -4.968 1.00 0.00 O ATOM 747 CB ALA A 51 -2.358 4.205 -2.997 1.00 0.00 C ATOM 0 H ALA A 51 -0.097 4.110 -4.021 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.942 2.149 -3.381 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.376 4.021 -2.654 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -1.686 4.237 -2.139 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -2.319 5.158 -3.524 1.00 0.00 H new ATOM 753 N GLN A 52 -2.523 3.516 -6.263 1.00 0.00 N ATOM 754 CA GLN A 52 -3.386 3.459 -7.439 1.00 0.00 C ATOM 755 C GLN A 52 -3.484 2.031 -7.956 1.00 0.00 C ATOM 756 O GLN A 52 -4.574 1.540 -8.247 1.00 0.00 O ATOM 757 CB GLN A 52 -2.865 4.382 -8.542 1.00 0.00 C ATOM 758 CG GLN A 52 -3.547 5.739 -8.571 1.00 0.00 C ATOM 759 CD GLN A 52 -4.665 5.809 -9.593 1.00 0.00 C ATOM 760 OE1 GLN A 52 -4.856 4.886 -10.385 1.00 0.00 O ATOM 761 NE2 GLN A 52 -5.410 6.908 -9.583 1.00 0.00 N ATOM 0 H GLN A 52 -1.631 3.989 -6.410 1.00 0.00 H new ATOM 0 HA GLN A 52 -4.380 3.798 -7.147 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -1.793 4.526 -8.408 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -3.003 3.895 -9.507 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -3.949 5.960 -7.582 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -2.808 6.508 -8.794 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -5.217 7.649 -8.909 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.175 7.011 -10.249 1.00 0.00 H new ATOM 770 N ALA A 53 -2.343 1.363 -8.050 1.00 0.00 N ATOM 771 CA ALA A 53 -2.312 -0.018 -8.509 1.00 0.00 C ATOM 772 C ALA A 53 -2.829 -0.952 -7.424 1.00 0.00 C ATOM 773 O ALA A 53 -3.254 -2.073 -7.703 1.00 0.00 O ATOM 774 CB ALA A 53 -0.899 -0.405 -8.902 1.00 0.00 C ATOM 0 H ALA A 53 -1.430 1.753 -7.816 1.00 0.00 H new ATOM 0 HA ALA A 53 -2.959 -0.109 -9.381 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -0.887 -1.440 -9.244 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -0.553 0.246 -9.705 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -0.240 -0.300 -8.040 1.00 0.00 H new ATOM 780 N PHE A 54 -2.791 -0.476 -6.184 1.00 0.00 N ATOM 781 CA PHE A 54 -3.252 -1.247 -5.049 1.00 0.00 C ATOM 782 C PHE A 54 -4.765 -1.373 -5.096 1.00 0.00 C ATOM 783 O PHE A 54 -5.311 -2.421 -4.766 1.00 0.00 O ATOM 784 CB PHE A 54 -2.750 -0.592 -3.743 1.00 0.00 C ATOM 785 CG PHE A 54 -3.759 -0.433 -2.626 1.00 0.00 C ATOM 786 CD1 PHE A 54 -4.805 0.477 -2.726 1.00 0.00 C ATOM 787 CD2 PHE A 54 -3.635 -1.176 -1.464 1.00 0.00 C ATOM 788 CE1 PHE A 54 -5.705 0.638 -1.687 1.00 0.00 C ATOM 789 CE2 PHE A 54 -4.525 -1.011 -0.423 1.00 0.00 C ATOM 790 CZ PHE A 54 -5.557 -0.103 -0.538 1.00 0.00 C ATOM 0 H PHE A 54 -2.440 0.451 -5.944 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.844 -2.257 -5.084 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -1.916 -1.184 -3.365 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -2.356 0.394 -3.988 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -4.917 1.065 -3.625 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -2.832 -1.893 -1.372 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -6.519 1.342 -1.778 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -4.414 -1.592 0.481 1.00 0.00 H new ATOM 0 HZ PHE A 54 -6.252 0.027 0.278 1.00 0.00 H new ATOM 800 N THR A 55 -5.438 -0.306 -5.524 1.00 0.00 N ATOM 801 CA THR A 55 -6.887 -0.330 -5.616 1.00 0.00 C ATOM 802 C THR A 55 -7.344 -1.503 -6.469 1.00 0.00 C ATOM 803 O THR A 55 -8.176 -2.306 -6.045 1.00 0.00 O ATOM 804 CB THR A 55 -7.424 0.972 -6.201 1.00 0.00 C ATOM 805 OG1 THR A 55 -6.839 1.237 -7.462 1.00 0.00 O ATOM 806 CG2 THR A 55 -7.184 2.175 -5.316 1.00 0.00 C ATOM 0 H THR A 55 -5.005 0.573 -5.808 1.00 0.00 H new ATOM 0 HA THR A 55 -7.282 -0.443 -4.607 1.00 0.00 H new ATOM 0 HB THR A 55 -8.500 0.822 -6.291 1.00 0.00 H new ATOM 0 HG1 THR A 55 -5.865 1.292 -7.366 1.00 0.00 H new ATOM 0 HG21 THR A 55 -7.592 3.066 -5.794 1.00 0.00 H new ATOM 0 HG22 THR A 55 -7.674 2.023 -4.354 1.00 0.00 H new ATOM 0 HG23 THR A 55 -6.113 2.305 -5.161 1.00 0.00 H new ATOM 814 N HIS A 56 -6.784 -1.606 -7.669 1.00 0.00 N ATOM 815 CA HIS A 56 -7.122 -2.696 -8.571 1.00 0.00 C ATOM 816 C HIS A 56 -6.579 -4.010 -8.021 1.00 0.00 C ATOM 817 O HIS A 56 -7.114 -5.084 -8.296 1.00 0.00 O ATOM 818 CB HIS A 56 -6.542 -2.435 -9.960 1.00 0.00 C ATOM 819 CG HIS A 56 -7.060 -3.367 -11.011 1.00 0.00 C ATOM 820 ND1 HIS A 56 -6.309 -3.822 -12.073 1.00 0.00 N ATOM 821 CD2 HIS A 56 -8.285 -3.935 -11.149 1.00 0.00 C ATOM 822 CE1 HIS A 56 -7.084 -4.632 -12.807 1.00 0.00 C ATOM 823 NE2 HIS A 56 -8.293 -4.734 -12.288 1.00 0.00 N ATOM 0 H HIS A 56 -6.096 -0.949 -8.037 1.00 0.00 H new ATOM 0 HA HIS A 56 -8.207 -2.761 -8.651 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.768 -1.410 -10.252 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -5.456 -2.521 -9.913 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -9.121 -3.790 -10.481 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -6.761 -5.136 -13.706 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -9.072 -5.285 -12.648 1.00 0.00 H new ATOM 831 N LEU A 57 -5.509 -3.905 -7.240 1.00 0.00 N ATOM 832 CA LEU A 57 -4.871 -5.066 -6.638 1.00 0.00 C ATOM 833 C LEU A 57 -5.515 -5.419 -5.289 1.00 0.00 C ATOM 834 O LEU A 57 -5.127 -6.394 -4.646 1.00 0.00 O ATOM 835 CB LEU A 57 -3.366 -4.784 -6.490 1.00 0.00 C ATOM 836 CG LEU A 57 -2.618 -5.558 -5.399 1.00 0.00 C ATOM 837 CD1 LEU A 57 -1.173 -5.791 -5.813 1.00 0.00 C ATOM 838 CD2 LEU A 57 -2.676 -4.800 -4.082 1.00 0.00 C ATOM 0 H LEU A 57 -5.063 -3.017 -7.009 1.00 0.00 H new ATOM 0 HA LEU A 57 -5.010 -5.932 -7.285 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.886 -4.996 -7.445 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -3.238 -3.719 -6.298 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.100 -6.526 -5.265 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -0.654 -6.342 -5.028 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -1.148 -6.367 -6.738 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -0.680 -4.831 -5.969 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.141 -5.361 -3.316 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -2.213 -3.821 -4.205 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -3.716 -4.674 -3.780 1.00 0.00 H new ATOM 850 N LYS A 58 -6.507 -4.634 -4.860 1.00 0.00 N ATOM 851 CA LYS A 58 -7.180 -4.898 -3.592 1.00 0.00 C ATOM 852 C LYS A 58 -8.016 -6.171 -3.669 1.00 0.00 C ATOM 853 O LYS A 58 -7.765 -7.137 -2.950 1.00 0.00 O ATOM 854 CB LYS A 58 -8.074 -3.721 -3.200 1.00 0.00 C ATOM 855 CG LYS A 58 -7.315 -2.536 -2.641 1.00 0.00 C ATOM 856 CD LYS A 58 -8.212 -1.660 -1.795 1.00 0.00 C ATOM 857 CE LYS A 58 -9.444 -1.197 -2.561 1.00 0.00 C ATOM 858 NZ LYS A 58 -9.291 0.194 -3.070 1.00 0.00 N ATOM 0 H LYS A 58 -6.856 -3.821 -5.367 1.00 0.00 H new ATOM 0 HA LYS A 58 -6.410 -5.031 -2.832 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -8.639 -3.399 -4.075 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -8.799 -4.058 -2.459 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -6.476 -2.889 -2.041 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -6.897 -1.950 -3.459 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -8.523 -2.210 -0.907 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -7.651 -0.791 -1.452 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -9.626 -1.872 -3.397 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -10.317 -1.252 -1.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -9.646 0.248 -4.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -9.833 0.846 -2.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -8.286 0.462 -3.052 1.00 0.00 H new ATOM 872 N ALA A 59 -9.016 -6.154 -4.540 1.00 0.00 N ATOM 873 CA ALA A 59 -9.903 -7.300 -4.710 1.00 0.00 C ATOM 874 C ALA A 59 -9.468 -8.182 -5.877 1.00 0.00 C ATOM 875 O ALA A 59 -9.852 -9.349 -5.958 1.00 0.00 O ATOM 876 CB ALA A 59 -11.336 -6.829 -4.910 1.00 0.00 C ATOM 0 H ALA A 59 -9.234 -5.359 -5.141 1.00 0.00 H new ATOM 0 HA ALA A 59 -9.846 -7.902 -3.803 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -11.989 -7.693 -5.036 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -11.656 -6.256 -4.039 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -11.392 -6.200 -5.798 1.00 0.00 H new ATOM 882 N LYS A 60 -8.669 -7.622 -6.779 1.00 0.00 N ATOM 883 CA LYS A 60 -8.191 -8.369 -7.938 1.00 0.00 C ATOM 884 C LYS A 60 -6.811 -8.954 -7.670 1.00 0.00 C ATOM 885 O LYS A 60 -6.521 -10.091 -8.042 1.00 0.00 O ATOM 886 CB LYS A 60 -8.139 -7.464 -9.168 1.00 0.00 C ATOM 887 CG LYS A 60 -8.465 -8.182 -10.464 1.00 0.00 C ATOM 888 CD LYS A 60 -7.471 -9.296 -10.749 1.00 0.00 C ATOM 889 CE LYS A 60 -7.593 -9.799 -12.178 1.00 0.00 C ATOM 890 NZ LYS A 60 -6.498 -9.282 -13.045 1.00 0.00 N ATOM 0 H LYS A 60 -8.340 -6.658 -6.731 1.00 0.00 H new ATOM 0 HA LYS A 60 -8.887 -9.187 -8.126 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.840 -6.640 -9.033 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.144 -7.026 -9.245 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.472 -8.597 -10.408 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -8.459 -7.468 -11.288 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -6.458 -8.934 -10.575 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -7.639 -10.121 -10.056 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -7.575 -10.889 -12.182 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -8.556 -9.495 -12.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -6.618 -9.648 -14.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -6.530 -8.243 -13.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -5.580 -9.594 -12.668 1.00 0.00 H new ATOM 904 N GLY A 61 -5.966 -8.163 -7.023 1.00 0.00 N ATOM 905 CA GLY A 61 -4.622 -8.606 -6.714 1.00 0.00 C ATOM 906 C GLY A 61 -4.596 -9.755 -5.726 1.00 0.00 C ATOM 907 O GLY A 61 -5.198 -10.801 -5.967 1.00 0.00 O ATOM 0 H GLY A 61 -6.189 -7.219 -6.706 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -4.125 -8.913 -7.634 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -4.053 -7.770 -6.307 1.00 0.00 H new ATOM 911 N GLU A 62 -3.887 -9.569 -4.616 1.00 0.00 N ATOM 912 CA GLU A 62 -3.780 -10.612 -3.601 1.00 0.00 C ATOM 913 C GLU A 62 -4.105 -10.096 -2.198 1.00 0.00 C ATOM 914 O GLU A 62 -4.167 -10.880 -1.250 1.00 0.00 O ATOM 915 CB GLU A 62 -2.375 -11.215 -3.616 1.00 0.00 C ATOM 916 CG GLU A 62 -2.154 -12.270 -2.544 1.00 0.00 C ATOM 917 CD GLU A 62 -1.277 -13.410 -3.020 1.00 0.00 C ATOM 918 OE1 GLU A 62 -1.559 -13.965 -4.103 1.00 0.00 O ATOM 919 OE2 GLU A 62 -0.306 -13.750 -2.310 1.00 0.00 O ATOM 0 H GLU A 62 -3.381 -8.711 -4.397 1.00 0.00 H new ATOM 0 HA GLU A 62 -4.516 -11.377 -3.847 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -2.190 -11.659 -4.594 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.645 -10.417 -3.484 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -1.697 -11.805 -1.671 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -3.118 -12.667 -2.226 1.00 0.00 H new ATOM 926 N ILE A 63 -4.310 -8.786 -2.052 1.00 0.00 N ATOM 927 CA ILE A 63 -4.620 -8.216 -0.744 1.00 0.00 C ATOM 928 C ILE A 63 -5.756 -8.975 -0.073 1.00 0.00 C ATOM 929 O ILE A 63 -6.922 -8.799 -0.430 1.00 0.00 O ATOM 930 CB ILE A 63 -5.011 -6.719 -0.826 1.00 0.00 C ATOM 931 CG1 ILE A 63 -3.841 -5.898 -1.365 1.00 0.00 C ATOM 932 CG2 ILE A 63 -5.445 -6.196 0.545 1.00 0.00 C ATOM 933 CD1 ILE A 63 -4.114 -4.411 -1.405 1.00 0.00 C ATOM 0 H ILE A 63 -4.267 -8.109 -2.814 1.00 0.00 H new ATOM 0 HA ILE A 63 -3.707 -8.306 -0.155 1.00 0.00 H new ATOM 0 HB ILE A 63 -5.854 -6.619 -1.510 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -2.963 -6.081 -0.746 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -3.599 -6.242 -2.371 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -5.715 -5.143 0.464 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -6.306 -6.765 0.896 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.624 -6.306 1.253 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -3.240 -3.891 -1.798 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -4.972 -4.216 -2.048 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -4.326 -4.053 -0.398 1.00 0.00 H new ATOM 945 N PRO A 64 -5.447 -9.796 0.937 1.00 0.00 N ATOM 946 CA PRO A 64 -6.465 -10.519 1.662 1.00 0.00 C ATOM 947 C PRO A 64 -7.159 -9.590 2.646 1.00 0.00 C ATOM 948 O PRO A 64 -6.623 -8.544 3.002 1.00 0.00 O ATOM 949 CB PRO A 64 -5.704 -11.637 2.383 1.00 0.00 C ATOM 950 CG PRO A 64 -4.246 -11.297 2.294 1.00 0.00 C ATOM 951 CD PRO A 64 -4.102 -10.038 1.474 1.00 0.00 C ATOM 0 HA PRO A 64 -7.247 -10.920 1.017 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -6.021 -11.711 3.423 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -5.905 -12.603 1.919 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -3.829 -11.151 3.290 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -3.693 -12.115 1.833 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -3.762 -9.202 2.086 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -3.372 -10.166 0.675 1.00 0.00 H new ATOM 959 N GLU A 65 -8.356 -9.956 3.061 1.00 0.00 N ATOM 960 CA GLU A 65 -9.124 -9.134 3.985 1.00 0.00 C ATOM 961 C GLU A 65 -8.336 -8.839 5.257 1.00 0.00 C ATOM 962 O GLU A 65 -8.564 -7.826 5.916 1.00 0.00 O ATOM 963 CB GLU A 65 -10.428 -9.832 4.314 1.00 0.00 C ATOM 964 CG GLU A 65 -11.226 -9.169 5.425 1.00 0.00 C ATOM 965 CD GLU A 65 -12.631 -9.726 5.547 1.00 0.00 C ATOM 966 OE1 GLU A 65 -12.987 -10.616 4.746 1.00 0.00 O ATOM 967 OE2 GLU A 65 -13.374 -9.272 6.442 1.00 0.00 O ATOM 0 H GLU A 65 -8.821 -10.817 2.775 1.00 0.00 H new ATOM 0 HA GLU A 65 -9.335 -8.178 3.506 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -11.043 -9.872 3.415 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -10.214 -10.862 4.600 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -10.703 -9.302 6.372 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -11.279 -8.096 5.238 1.00 0.00 H new ATOM 974 N VAL A 66 -7.393 -9.719 5.589 1.00 0.00 N ATOM 975 CA VAL A 66 -6.551 -9.533 6.775 1.00 0.00 C ATOM 976 C VAL A 66 -6.039 -8.101 6.821 1.00 0.00 C ATOM 977 O VAL A 66 -6.068 -7.436 7.856 1.00 0.00 O ATOM 978 CB VAL A 66 -5.351 -10.497 6.758 1.00 0.00 C ATOM 979 CG1 VAL A 66 -4.582 -10.347 5.460 1.00 0.00 C ATOM 980 CG2 VAL A 66 -4.439 -10.256 7.952 1.00 0.00 C ATOM 0 H VAL A 66 -7.191 -10.566 5.057 1.00 0.00 H new ATOM 0 HA VAL A 66 -7.156 -9.743 7.657 1.00 0.00 H new ATOM 0 HB VAL A 66 -5.729 -11.517 6.828 1.00 0.00 H new ATOM 0 HG11 VAL A 66 -3.735 -11.033 5.458 1.00 0.00 H new ATOM 0 HG12 VAL A 66 -5.238 -10.577 4.620 1.00 0.00 H new ATOM 0 HG13 VAL A 66 -4.220 -9.323 5.368 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -3.600 -10.951 7.915 1.00 0.00 H new ATOM 0 HG22 VAL A 66 -4.065 -9.233 7.923 1.00 0.00 H new ATOM 0 HG23 VAL A 66 -4.998 -10.412 8.874 1.00 0.00 H new ATOM 990 N ALA A 67 -5.598 -7.639 5.663 1.00 0.00 N ATOM 991 CA ALA A 67 -5.101 -6.289 5.498 1.00 0.00 C ATOM 992 C ALA A 67 -6.177 -5.284 5.895 1.00 0.00 C ATOM 993 O ALA A 67 -5.922 -4.338 6.641 1.00 0.00 O ATOM 994 CB ALA A 67 -4.695 -6.091 4.051 1.00 0.00 C ATOM 0 H ALA A 67 -5.576 -8.195 4.808 1.00 0.00 H new ATOM 0 HA ALA A 67 -4.235 -6.131 6.141 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -4.319 -5.077 3.914 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -3.914 -6.806 3.791 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -5.560 -6.247 3.406 1.00 0.00 H new ATOM 1000 N PHE A 68 -7.389 -5.509 5.388 1.00 0.00 N ATOM 1001 CA PHE A 68 -8.526 -4.641 5.678 1.00 0.00 C ATOM 1002 C PHE A 68 -9.226 -5.062 6.969 1.00 0.00 C ATOM 1003 O PHE A 68 -10.450 -5.184 7.007 1.00 0.00 O ATOM 1004 CB PHE A 68 -9.528 -4.678 4.520 1.00 0.00 C ATOM 1005 CG PHE A 68 -8.923 -4.393 3.191 1.00 0.00 C ATOM 1006 CD1 PHE A 68 -8.614 -3.100 2.830 1.00 0.00 C ATOM 1007 CD2 PHE A 68 -8.673 -5.416 2.303 1.00 0.00 C ATOM 1008 CE1 PHE A 68 -8.061 -2.826 1.603 1.00 0.00 C ATOM 1009 CE2 PHE A 68 -8.120 -5.156 1.072 1.00 0.00 C ATOM 1010 CZ PHE A 68 -7.810 -3.858 0.715 1.00 0.00 C ATOM 0 H PHE A 68 -7.608 -6.291 4.771 1.00 0.00 H new ATOM 0 HA PHE A 68 -8.148 -3.626 5.802 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -9.999 -5.661 4.491 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -10.318 -3.952 4.712 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -8.809 -2.292 3.520 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -8.914 -6.433 2.577 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -7.823 -1.808 1.332 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -7.928 -5.966 0.384 1.00 0.00 H new ATOM 0 HZ PHE A 68 -7.374 -3.650 -0.251 1.00 0.00 H new ATOM 1020 N MET A 69 -8.447 -5.284 8.024 1.00 0.00 N ATOM 1021 CA MET A 69 -9.001 -5.691 9.310 1.00 0.00 C ATOM 1022 C MET A 69 -9.855 -6.948 9.164 1.00 0.00 C ATOM 1023 O MET A 69 -10.969 -6.896 8.644 1.00 0.00 O ATOM 1024 CB MET A 69 -9.838 -4.559 9.910 1.00 0.00 C ATOM 1025 CG MET A 69 -10.217 -4.787 11.364 1.00 0.00 C ATOM 1026 SD MET A 69 -11.874 -4.193 11.751 1.00 0.00 S ATOM 1027 CE MET A 69 -11.541 -3.175 13.188 1.00 0.00 C ATOM 0 H MET A 69 -7.432 -5.189 8.013 1.00 0.00 H new ATOM 0 HA MET A 69 -8.170 -5.914 9.979 1.00 0.00 H new ATOM 0 HB2 MET A 69 -9.281 -3.625 9.831 1.00 0.00 H new ATOM 0 HB3 MET A 69 -10.747 -4.439 9.321 1.00 0.00 H new ATOM 0 HG2 MET A 69 -10.155 -5.852 11.589 1.00 0.00 H new ATOM 0 HG3 MET A 69 -9.495 -4.283 12.007 1.00 0.00 H new ATOM 0 HE1 MET A 69 -12.472 -2.736 13.546 1.00 0.00 H new ATOM 0 HE2 MET A 69 -11.103 -3.789 13.975 1.00 0.00 H new ATOM 0 HE3 MET A 69 -10.845 -2.381 12.918 1.00 0.00 H new ATOM 1037 N LYS A 70 -9.324 -8.076 9.625 1.00 0.00 N ATOM 1038 CA LYS A 70 -10.037 -9.346 9.545 1.00 0.00 C ATOM 1039 C LYS A 70 -10.254 -9.937 10.934 1.00 0.00 C ATOM 1040 O LYS A 70 -10.656 -11.118 11.018 1.00 0.00 O ATOM 1041 CB LYS A 70 -9.260 -10.333 8.672 1.00 0.00 C ATOM 1042 CG LYS A 70 -9.976 -11.657 8.455 1.00 0.00 C ATOM 1043 CD LYS A 70 -10.023 -12.029 6.982 1.00 0.00 C ATOM 1044 CE LYS A 70 -8.627 -12.098 6.376 1.00 0.00 C ATOM 1045 NZ LYS A 70 -8.091 -13.487 6.371 1.00 0.00 N ATOM 1046 OXT LYS A 70 -10.020 -9.216 11.927 1.00 0.00 O ATOM 0 H LYS A 70 -8.402 -8.137 10.058 1.00 0.00 H new ATOM 0 HA LYS A 70 -11.012 -9.161 9.094 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -9.067 -9.872 7.703 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -8.291 -10.526 9.132 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -9.468 -12.443 9.014 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -10.991 -11.592 8.848 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -10.519 -12.993 6.865 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -10.620 -11.296 6.440 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -8.655 -11.716 5.355 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -7.954 -11.452 6.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -7.140 -13.490 5.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -8.040 -13.843 7.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -8.719 -14.099 5.812 1.00 0.00 H new