USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=15 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 18 GLN : amide:sc= -1.68 K(o=-7.4,f=-6.4) USER MOD Set 1.2: A 37 GLN : amide:sc= -5.75! C(o=-7.4!,f=-8.9!) USER MOD Set 2.1: A 31 MET CE :methyl -122:sc= -6.5! (180deg=-8.14!) USER MOD Set 2.2: A 39 CYS SG : rot 40:sc= -3.84 USER MOD Set 3.1: A 28 GLN : amide:sc= -4.14! C(o=-10!,f=-4.3!) USER MOD Set 3.2: A 47 TYR OH : rot -30:sc= -6.24! USER MOD Single : A 15 SER OG : rot -150:sc= -1.72 USER MOD Single : A 19 GLN : amide:sc= -0.0346 X(o=-0.035,f=0) USER MOD Single : A 21 MET CE :methyl -150:sc= -3.93! (180deg=-5.94!) USER MOD Single : A 23 GLN : amide:sc= -0.44 X(o=-0.44,f=-0.14) USER MOD Single : A 26 SER OG : rot -79:sc= 0.00269 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 121:sc= 0.713 USER MOD Single : A 32 ASN : amide:sc= -0.437 K(o=-0.44,f=-2.8!) USER MOD Single : A 36 SER OG : rot -92:sc= -1.94! USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.886 K(o=-0.89,f=-2) USER MOD Single : A 43 ASN : amide:sc= -4.11! C(o=-4.1!,f=-4.8!) USER MOD Single : A 44 ASN : amide:sc= -0.692 X(o=-0.69,f=-0.97) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot -79:sc= -2.23! USER MOD Single : A 52 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 58 LYS NZ :NH3+ 147:sc= -0.136 (180deg=-1.14) USER MOD Single : A 60 LYS NZ :NH3+ -162:sc= -0.0511 (180deg=-0.352) USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 70 LYS NZ :NH3+ -118:sc= -0.195 (180deg=-0.788) USER MOD ----------------------------------------------------------------- ATOM 160 N LEU A 14 16.073 1.182 1.926 1.00 0.00 N ATOM 161 CA LEU A 14 14.937 1.987 2.360 1.00 0.00 C ATOM 162 C LEU A 14 15.362 2.988 3.434 1.00 0.00 C ATOM 163 O LEU A 14 16.468 2.913 3.967 1.00 0.00 O ATOM 164 CB LEU A 14 13.818 1.081 2.884 1.00 0.00 C ATOM 165 CG LEU A 14 12.505 1.787 3.247 1.00 0.00 C ATOM 166 CD1 LEU A 14 11.976 2.605 2.080 1.00 0.00 C ATOM 167 CD2 LEU A 14 11.464 0.776 3.681 1.00 0.00 C ATOM 0 HA LEU A 14 14.562 2.547 1.503 1.00 0.00 H new ATOM 0 HB2 LEU A 14 13.605 0.324 2.129 1.00 0.00 H new ATOM 0 HB3 LEU A 14 14.183 0.557 3.767 1.00 0.00 H new ATOM 0 HG LEU A 14 12.712 2.466 4.074 1.00 0.00 H new ATOM 0 HD11 LEU A 14 11.045 3.092 2.370 1.00 0.00 H new ATOM 0 HD12 LEU A 14 12.711 3.361 1.803 1.00 0.00 H new ATOM 0 HD13 LEU A 14 11.792 1.949 1.229 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.539 1.293 3.935 1.00 0.00 H new ATOM 0 HD22 LEU A 14 11.277 0.075 2.868 1.00 0.00 H new ATOM 0 HD23 LEU A 14 11.827 0.232 4.553 1.00 0.00 H new ATOM 179 N SER A 15 14.476 3.930 3.733 1.00 0.00 N ATOM 180 CA SER A 15 14.738 4.962 4.728 1.00 0.00 C ATOM 181 C SER A 15 13.430 5.343 5.410 1.00 0.00 C ATOM 182 O SER A 15 12.427 4.674 5.207 1.00 0.00 O ATOM 183 CB SER A 15 15.371 6.178 4.041 1.00 0.00 C ATOM 184 OG SER A 15 16.487 6.654 4.774 1.00 0.00 O ATOM 0 H SER A 15 13.558 4.000 3.294 1.00 0.00 H new ATOM 0 HA SER A 15 15.430 4.591 5.484 1.00 0.00 H new ATOM 0 HB2 SER A 15 15.683 5.908 3.032 1.00 0.00 H new ATOM 0 HB3 SER A 15 14.630 6.972 3.944 1.00 0.00 H new ATOM 0 HG SER A 15 16.579 7.620 4.639 1.00 0.00 H new ATOM 190 N PRO A 16 13.407 6.407 6.230 1.00 0.00 N ATOM 191 CA PRO A 16 12.183 6.837 6.916 1.00 0.00 C ATOM 192 C PRO A 16 10.998 6.943 5.956 1.00 0.00 C ATOM 193 O PRO A 16 9.846 6.837 6.369 1.00 0.00 O ATOM 194 CB PRO A 16 12.559 8.210 7.474 1.00 0.00 C ATOM 195 CG PRO A 16 14.035 8.138 7.666 1.00 0.00 C ATOM 196 CD PRO A 16 14.557 7.268 6.561 1.00 0.00 C ATOM 0 HA PRO A 16 11.863 6.130 7.682 1.00 0.00 H new ATOM 0 HB2 PRO A 16 12.286 9.008 6.784 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.045 8.412 8.414 1.00 0.00 H new ATOM 0 HG2 PRO A 16 14.482 9.131 7.624 1.00 0.00 H new ATOM 0 HG3 PRO A 16 14.281 7.718 8.641 1.00 0.00 H new ATOM 0 HD2 PRO A 16 14.877 7.858 5.702 1.00 0.00 H new ATOM 0 HD3 PRO A 16 15.418 6.682 6.884 1.00 0.00 H new ATOM 204 N GLU A 17 11.296 7.129 4.669 1.00 0.00 N ATOM 205 CA GLU A 17 10.287 7.228 3.622 1.00 0.00 C ATOM 206 C GLU A 17 9.166 6.220 3.835 1.00 0.00 C ATOM 207 O GLU A 17 8.015 6.449 3.465 1.00 0.00 O ATOM 208 CB GLU A 17 11.011 7.003 2.274 1.00 0.00 C ATOM 209 CG GLU A 17 10.506 5.853 1.375 1.00 0.00 C ATOM 210 CD GLU A 17 10.633 6.179 -0.099 1.00 0.00 C ATOM 211 OE1 GLU A 17 10.221 7.288 -0.499 1.00 0.00 O ATOM 212 OE2 GLU A 17 11.144 5.326 -0.854 1.00 0.00 O ATOM 0 H GLU A 17 12.252 7.215 4.325 1.00 0.00 H new ATOM 0 HA GLU A 17 9.812 8.209 3.637 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.950 7.929 1.701 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.066 6.827 2.484 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.072 4.947 1.595 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.463 5.642 1.610 1.00 0.00 H new ATOM 219 N GLN A 18 9.540 5.099 4.402 1.00 0.00 N ATOM 220 CA GLN A 18 8.630 4.017 4.646 1.00 0.00 C ATOM 221 C GLN A 18 7.488 4.427 5.534 1.00 0.00 C ATOM 222 O GLN A 18 6.346 4.439 5.122 1.00 0.00 O ATOM 223 CB GLN A 18 9.382 2.860 5.286 1.00 0.00 C ATOM 224 CG GLN A 18 8.754 1.527 4.994 1.00 0.00 C ATOM 225 CD GLN A 18 9.149 0.453 5.989 1.00 0.00 C ATOM 226 OE1 GLN A 18 9.012 0.631 7.199 1.00 0.00 O ATOM 227 NE2 GLN A 18 9.641 -0.671 5.481 1.00 0.00 N ATOM 0 H GLN A 18 10.495 4.915 4.709 1.00 0.00 H new ATOM 0 HA GLN A 18 8.209 3.714 3.687 1.00 0.00 H new ATOM 0 HB2 GLN A 18 10.411 2.858 4.927 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.421 3.010 6.365 1.00 0.00 H new ATOM 0 HG2 GLN A 18 7.669 1.635 4.996 1.00 0.00 H new ATOM 0 HG3 GLN A 18 9.041 1.209 3.992 1.00 0.00 H new ATOM 0 HE21 GLN A 18 9.737 -0.775 4.471 1.00 0.00 H new ATOM 0 HE22 GLN A 18 9.923 -1.430 6.101 1.00 0.00 H new ATOM 236 N GLN A 19 7.804 4.738 6.756 1.00 0.00 N ATOM 237 CA GLN A 19 6.775 5.120 7.708 1.00 0.00 C ATOM 238 C GLN A 19 6.148 6.454 7.340 1.00 0.00 C ATOM 239 O GLN A 19 5.038 6.763 7.773 1.00 0.00 O ATOM 240 CB GLN A 19 7.334 5.162 9.131 1.00 0.00 C ATOM 241 CG GLN A 19 6.273 4.992 10.207 1.00 0.00 C ATOM 242 CD GLN A 19 5.977 3.536 10.507 1.00 0.00 C ATOM 243 OE1 GLN A 19 6.779 2.844 11.134 1.00 0.00 O ATOM 244 NE2 GLN A 19 4.820 3.062 10.060 1.00 0.00 N ATOM 0 H GLN A 19 8.755 4.738 7.126 1.00 0.00 H new ATOM 0 HA GLN A 19 5.994 4.361 7.669 1.00 0.00 H new ATOM 0 HB2 GLN A 19 8.081 4.376 9.242 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.845 6.112 9.284 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.604 5.488 11.120 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.356 5.488 9.889 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.184 3.671 9.544 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.567 2.089 10.232 1.00 0.00 H new ATOM 253 N GLU A 20 6.836 7.232 6.517 1.00 0.00 N ATOM 254 CA GLU A 20 6.295 8.504 6.086 1.00 0.00 C ATOM 255 C GLU A 20 5.095 8.247 5.190 1.00 0.00 C ATOM 256 O GLU A 20 4.162 9.048 5.131 1.00 0.00 O ATOM 257 CB GLU A 20 7.353 9.320 5.341 1.00 0.00 C ATOM 258 CG GLU A 20 7.028 10.801 5.254 1.00 0.00 C ATOM 259 CD GLU A 20 7.375 11.397 3.904 1.00 0.00 C ATOM 260 OE1 GLU A 20 6.663 11.098 2.923 1.00 0.00 O ATOM 261 OE2 GLU A 20 8.361 12.161 3.827 1.00 0.00 O ATOM 0 H GLU A 20 7.757 7.006 6.141 1.00 0.00 H new ATOM 0 HA GLU A 20 5.986 9.080 6.958 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.314 9.196 5.841 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.464 8.921 4.333 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.966 10.948 5.449 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.572 11.335 6.033 1.00 0.00 H new ATOM 268 N MET A 21 5.135 7.117 4.488 1.00 0.00 N ATOM 269 CA MET A 21 4.068 6.739 3.588 1.00 0.00 C ATOM 270 C MET A 21 3.167 5.679 4.194 1.00 0.00 C ATOM 271 O MET A 21 2.014 5.954 4.480 1.00 0.00 O ATOM 272 CB MET A 21 4.690 6.244 2.296 1.00 0.00 C ATOM 273 CG MET A 21 5.267 7.377 1.478 1.00 0.00 C ATOM 274 SD MET A 21 5.430 6.991 -0.270 1.00 0.00 S ATOM 275 CE MET A 21 5.831 8.613 -0.918 1.00 0.00 C ATOM 0 H MET A 21 5.904 6.448 4.532 1.00 0.00 H new ATOM 0 HA MET A 21 3.438 7.607 3.395 1.00 0.00 H new ATOM 0 HB2 MET A 21 5.476 5.524 2.524 1.00 0.00 H new ATOM 0 HB3 MET A 21 3.937 5.719 1.708 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.631 8.255 1.590 1.00 0.00 H new ATOM 0 HG3 MET A 21 6.247 7.640 1.877 1.00 0.00 H new ATOM 0 HE1 MET A 21 5.458 8.699 -1.939 1.00 0.00 H new ATOM 0 HE2 MET A 21 5.366 9.378 -0.296 1.00 0.00 H new ATOM 0 HE3 MET A 21 6.912 8.749 -0.914 1.00 0.00 H new ATOM 285 N LEU A 22 3.710 4.474 4.369 1.00 0.00 N ATOM 286 CA LEU A 22 2.994 3.319 4.932 1.00 0.00 C ATOM 287 C LEU A 22 1.774 3.709 5.771 1.00 0.00 C ATOM 288 O LEU A 22 0.696 3.139 5.611 1.00 0.00 O ATOM 289 CB LEU A 22 3.953 2.497 5.798 1.00 0.00 C ATOM 290 CG LEU A 22 4.328 1.126 5.244 1.00 0.00 C ATOM 291 CD1 LEU A 22 5.555 0.589 5.962 1.00 0.00 C ATOM 292 CD2 LEU A 22 3.160 0.162 5.383 1.00 0.00 C ATOM 0 H LEU A 22 4.677 4.265 4.120 1.00 0.00 H new ATOM 0 HA LEU A 22 2.628 2.737 4.086 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.867 3.073 5.944 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.501 2.361 6.781 1.00 0.00 H new ATOM 0 HG LEU A 22 4.564 1.227 4.185 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.813 -0.390 5.558 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.391 1.274 5.816 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.342 0.498 7.027 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.443 -0.812 4.983 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.896 0.060 6.436 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.303 0.546 4.830 1.00 0.00 H new ATOM 304 N GLN A 23 1.954 4.674 6.666 1.00 0.00 N ATOM 305 CA GLN A 23 0.863 5.118 7.522 1.00 0.00 C ATOM 306 C GLN A 23 -0.277 5.691 6.691 1.00 0.00 C ATOM 307 O GLN A 23 -1.404 5.198 6.740 1.00 0.00 O ATOM 308 CB GLN A 23 1.353 6.165 8.523 1.00 0.00 C ATOM 309 CG GLN A 23 0.233 6.794 9.336 1.00 0.00 C ATOM 310 CD GLN A 23 0.342 6.486 10.817 1.00 0.00 C ATOM 311 OE1 GLN A 23 -0.652 6.169 11.471 1.00 0.00 O ATOM 312 NE2 GLN A 23 1.553 6.578 11.353 1.00 0.00 N ATOM 0 H GLN A 23 2.838 5.160 6.816 1.00 0.00 H new ATOM 0 HA GLN A 23 0.495 4.251 8.071 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.068 5.701 9.202 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.886 6.949 7.986 1.00 0.00 H new ATOM 0 HG2 GLN A 23 0.247 7.874 9.192 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -0.727 6.435 8.964 1.00 0.00 H new ATOM 0 HE21 GLN A 23 2.349 6.844 10.773 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.688 6.382 12.345 1.00 0.00 H new ATOM 321 N ALA A 24 0.022 6.739 5.934 1.00 0.00 N ATOM 322 CA ALA A 24 -0.979 7.385 5.101 1.00 0.00 C ATOM 323 C ALA A 24 -1.373 6.517 3.903 1.00 0.00 C ATOM 324 O ALA A 24 -2.328 6.832 3.194 1.00 0.00 O ATOM 325 CB ALA A 24 -0.464 8.733 4.631 1.00 0.00 C ATOM 0 H ALA A 24 0.950 7.158 5.881 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.875 7.528 5.705 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.218 9.213 4.007 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.253 9.363 5.495 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.449 8.592 4.053 1.00 0.00 H new ATOM 331 N PHE A 25 -0.643 5.425 3.678 1.00 0.00 N ATOM 332 CA PHE A 25 -0.934 4.537 2.567 1.00 0.00 C ATOM 333 C PHE A 25 -1.939 3.474 2.979 1.00 0.00 C ATOM 334 O PHE A 25 -2.706 2.979 2.158 1.00 0.00 O ATOM 335 CB PHE A 25 0.347 3.875 2.071 1.00 0.00 C ATOM 336 CG PHE A 25 0.163 3.093 0.803 1.00 0.00 C ATOM 337 CD1 PHE A 25 -0.603 1.938 0.783 1.00 0.00 C ATOM 338 CD2 PHE A 25 0.762 3.516 -0.369 1.00 0.00 C ATOM 339 CE1 PHE A 25 -0.766 1.221 -0.389 1.00 0.00 C ATOM 340 CE2 PHE A 25 0.603 2.803 -1.539 1.00 0.00 C ATOM 341 CZ PHE A 25 -0.162 1.656 -1.546 1.00 0.00 C ATOM 0 H PHE A 25 0.151 5.140 4.252 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.365 5.129 1.760 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.104 4.642 1.909 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.727 3.210 2.847 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.077 1.595 1.691 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.361 4.415 -0.368 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.365 0.323 -0.396 1.00 0.00 H new ATOM 0 HE2 PHE A 25 1.077 3.143 -2.448 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.287 1.098 -2.462 1.00 0.00 H new ATOM 351 N SER A 26 -1.933 3.134 4.258 1.00 0.00 N ATOM 352 CA SER A 26 -2.851 2.136 4.777 1.00 0.00 C ATOM 353 C SER A 26 -4.279 2.663 4.709 1.00 0.00 C ATOM 354 O SER A 26 -5.227 1.903 4.514 1.00 0.00 O ATOM 355 CB SER A 26 -2.479 1.772 6.217 1.00 0.00 C ATOM 356 OG SER A 26 -3.251 2.507 7.154 1.00 0.00 O ATOM 0 H SER A 26 -1.304 3.534 4.954 1.00 0.00 H new ATOM 0 HA SER A 26 -2.781 1.235 4.167 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.632 0.704 6.375 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.420 1.970 6.382 1.00 0.00 H new ATOM 0 HG SER A 26 -2.882 3.410 7.245 1.00 0.00 H new ATOM 362 N THR A 27 -4.417 3.976 4.866 1.00 0.00 N ATOM 363 CA THR A 27 -5.721 4.621 4.818 1.00 0.00 C ATOM 364 C THR A 27 -6.236 4.737 3.382 1.00 0.00 C ATOM 365 O THR A 27 -7.410 5.031 3.163 1.00 0.00 O ATOM 366 CB THR A 27 -5.649 6.009 5.456 1.00 0.00 C ATOM 367 OG1 THR A 27 -5.240 5.918 6.810 1.00 0.00 O ATOM 368 CG2 THR A 27 -6.967 6.752 5.424 1.00 0.00 C ATOM 0 H THR A 27 -3.638 4.614 5.028 1.00 0.00 H new ATOM 0 HA THR A 27 -6.418 4.000 5.380 1.00 0.00 H new ATOM 0 HB THR A 27 -4.924 6.563 4.860 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.198 6.816 7.200 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.846 7.729 5.892 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.286 6.883 4.390 1.00 0.00 H new ATOM 0 HG23 THR A 27 -7.720 6.181 5.967 1.00 0.00 H new ATOM 376 N GLN A 28 -5.357 4.506 2.400 1.00 0.00 N ATOM 377 CA GLN A 28 -5.749 4.591 0.993 1.00 0.00 C ATOM 378 C GLN A 28 -7.043 3.826 0.744 1.00 0.00 C ATOM 379 O GLN A 28 -8.129 4.405 0.782 1.00 0.00 O ATOM 380 CB GLN A 28 -4.642 4.040 0.079 1.00 0.00 C ATOM 381 CG GLN A 28 -3.545 5.033 -0.335 1.00 0.00 C ATOM 382 CD GLN A 28 -3.863 6.496 -0.050 1.00 0.00 C ATOM 383 OE1 GLN A 28 -4.874 7.025 -0.511 1.00 0.00 O ATOM 384 NE2 GLN A 28 -2.990 7.159 0.698 1.00 0.00 N ATOM 0 H GLN A 28 -4.379 4.261 2.554 1.00 0.00 H new ATOM 0 HA GLN A 28 -5.908 5.644 0.759 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.169 3.198 0.584 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -5.108 3.648 -0.825 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.623 4.769 0.182 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.356 4.919 -1.402 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.164 6.683 1.061 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.145 8.145 0.910 1.00 0.00 H new ATOM 393 N SER A 29 -6.931 2.521 0.505 1.00 0.00 N ATOM 394 CA SER A 29 -8.115 1.710 0.276 1.00 0.00 C ATOM 395 C SER A 29 -8.419 0.839 1.492 1.00 0.00 C ATOM 396 O SER A 29 -9.103 -0.179 1.385 1.00 0.00 O ATOM 397 CB SER A 29 -7.988 0.847 -0.981 1.00 0.00 C ATOM 398 OG SER A 29 -7.284 1.525 -2.006 1.00 0.00 O ATOM 0 H SER A 29 -6.047 2.014 0.466 1.00 0.00 H new ATOM 0 HA SER A 29 -8.947 2.397 0.118 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.472 -0.081 -0.736 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.981 0.575 -1.339 1.00 0.00 H new ATOM 0 HG SER A 29 -6.489 1.009 -2.253 1.00 0.00 H new ATOM 404 N GLY A 30 -7.912 1.254 2.654 1.00 0.00 N ATOM 405 CA GLY A 30 -8.145 0.512 3.881 1.00 0.00 C ATOM 406 C GLY A 30 -7.029 -0.462 4.219 1.00 0.00 C ATOM 407 O GLY A 30 -7.093 -1.145 5.242 1.00 0.00 O ATOM 0 H GLY A 30 -7.343 2.093 2.765 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.265 1.215 4.705 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.082 -0.038 3.792 1.00 0.00 H new ATOM 411 N MET A 31 -6.012 -0.539 3.366 1.00 0.00 N ATOM 412 CA MET A 31 -4.894 -1.453 3.593 1.00 0.00 C ATOM 413 C MET A 31 -4.305 -1.296 4.988 1.00 0.00 C ATOM 414 O MET A 31 -4.489 -0.269 5.644 1.00 0.00 O ATOM 415 CB MET A 31 -3.801 -1.224 2.551 1.00 0.00 C ATOM 416 CG MET A 31 -3.193 -2.511 2.019 1.00 0.00 C ATOM 417 SD MET A 31 -1.936 -2.215 0.763 1.00 0.00 S ATOM 418 CE MET A 31 -1.485 -3.895 0.338 1.00 0.00 C ATOM 0 H MET A 31 -5.937 0.017 2.514 1.00 0.00 H new ATOM 0 HA MET A 31 -5.284 -2.467 3.502 1.00 0.00 H new ATOM 0 HB2 MET A 31 -4.217 -0.656 1.718 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.012 -0.613 2.991 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.752 -3.069 2.845 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.982 -3.135 1.599 1.00 0.00 H new ATOM 0 HE1 MET A 31 -0.418 -4.039 0.507 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.048 -4.591 0.959 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.714 -4.079 -0.712 1.00 0.00 H new ATOM 428 N ASN A 32 -3.574 -2.318 5.425 1.00 0.00 N ATOM 429 CA ASN A 32 -2.928 -2.300 6.730 1.00 0.00 C ATOM 430 C ASN A 32 -1.654 -1.467 6.660 1.00 0.00 C ATOM 431 O ASN A 32 -1.359 -0.870 5.625 1.00 0.00 O ATOM 432 CB ASN A 32 -2.597 -3.712 7.172 1.00 0.00 C ATOM 433 CG ASN A 32 -3.148 -4.070 8.527 1.00 0.00 C ATOM 434 OD1 ASN A 32 -3.908 -3.315 9.135 1.00 0.00 O ATOM 435 ND2 ASN A 32 -2.754 -5.240 9.000 1.00 0.00 N ATOM 0 H ASN A 32 -3.415 -3.172 4.890 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.610 -1.857 7.456 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -2.986 -4.414 6.435 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -1.514 -3.834 7.187 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -3.081 -5.558 9.912 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -2.123 -5.825 8.453 1.00 0.00 H new ATOM 442 N LEU A 33 -0.892 -1.437 7.743 1.00 0.00 N ATOM 443 CA LEU A 33 0.353 -0.681 7.759 1.00 0.00 C ATOM 444 C LEU A 33 1.545 -1.608 7.558 1.00 0.00 C ATOM 445 O LEU A 33 2.653 -1.325 8.013 1.00 0.00 O ATOM 446 CB LEU A 33 0.497 0.105 9.063 1.00 0.00 C ATOM 447 CG LEU A 33 0.499 1.625 8.894 1.00 0.00 C ATOM 448 CD1 LEU A 33 -0.677 2.250 9.627 1.00 0.00 C ATOM 449 CD2 LEU A 33 1.812 2.217 9.385 1.00 0.00 C ATOM 0 H LEU A 33 -1.110 -1.921 8.614 1.00 0.00 H new ATOM 0 HA LEU A 33 0.328 0.032 6.935 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.319 -0.172 9.731 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.424 -0.194 9.552 1.00 0.00 H new ATOM 0 HG LEU A 33 0.397 1.850 7.832 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.656 3.332 9.493 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.609 1.853 9.225 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.611 2.014 10.689 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.794 3.299 9.256 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.946 1.979 10.440 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.638 1.797 8.811 1.00 0.00 H new ATOM 461 N GLU A 34 1.304 -2.721 6.868 1.00 0.00 N ATOM 462 CA GLU A 34 2.353 -3.699 6.596 1.00 0.00 C ATOM 463 C GLU A 34 2.319 -4.162 5.144 1.00 0.00 C ATOM 464 O GLU A 34 3.364 -4.336 4.516 1.00 0.00 O ATOM 465 CB GLU A 34 2.223 -4.900 7.535 1.00 0.00 C ATOM 466 CG GLU A 34 1.743 -4.532 8.930 1.00 0.00 C ATOM 467 CD GLU A 34 2.422 -5.347 10.013 1.00 0.00 C ATOM 468 OE1 GLU A 34 3.339 -6.127 9.682 1.00 0.00 O ATOM 469 OE2 GLU A 34 2.037 -5.204 11.192 1.00 0.00 O ATOM 0 H GLU A 34 0.390 -2.967 6.487 1.00 0.00 H new ATOM 0 HA GLU A 34 3.312 -3.213 6.773 1.00 0.00 H new ATOM 0 HB2 GLU A 34 1.529 -5.618 7.099 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.190 -5.397 7.612 1.00 0.00 H new ATOM 0 HG2 GLU A 34 1.929 -3.473 9.107 1.00 0.00 H new ATOM 0 HG3 GLU A 34 0.665 -4.681 8.990 1.00 0.00 H new ATOM 476 N TRP A 35 1.121 -4.335 4.603 1.00 0.00 N ATOM 477 CA TRP A 35 0.973 -4.747 3.214 1.00 0.00 C ATOM 478 C TRP A 35 1.165 -3.538 2.311 1.00 0.00 C ATOM 479 O TRP A 35 1.604 -3.657 1.167 1.00 0.00 O ATOM 480 CB TRP A 35 -0.400 -5.374 2.953 1.00 0.00 C ATOM 481 CG TRP A 35 -0.905 -6.242 4.056 1.00 0.00 C ATOM 482 CD1 TRP A 35 -1.341 -5.866 5.287 1.00 0.00 C ATOM 483 CD2 TRP A 35 -1.038 -7.644 4.002 1.00 0.00 C ATOM 484 NE1 TRP A 35 -1.751 -6.958 5.999 1.00 0.00 N ATOM 485 CE2 TRP A 35 -1.563 -8.071 5.229 1.00 0.00 C ATOM 486 CE3 TRP A 35 -0.760 -8.573 3.023 1.00 0.00 C ATOM 487 CZ2 TRP A 35 -1.812 -9.405 5.498 1.00 0.00 C ATOM 488 CZ3 TRP A 35 -1.010 -9.906 3.289 1.00 0.00 C ATOM 489 CH2 TRP A 35 -1.530 -10.310 4.516 1.00 0.00 C ATOM 0 H TRP A 35 0.242 -4.197 5.101 1.00 0.00 H new ATOM 0 HA TRP A 35 1.729 -5.503 2.999 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -1.122 -4.576 2.776 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -0.347 -5.965 2.038 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -1.361 -4.849 5.651 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -2.133 -6.945 6.945 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -0.356 -8.266 2.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -2.215 -9.719 6.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -0.798 -10.647 2.532 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -1.714 -11.359 4.694 1.00 0.00 H new ATOM 500 N SER A 36 0.831 -2.367 2.849 1.00 0.00 N ATOM 501 CA SER A 36 0.958 -1.118 2.122 1.00 0.00 C ATOM 502 C SER A 36 2.424 -0.791 1.844 1.00 0.00 C ATOM 503 O SER A 36 2.734 -0.076 0.892 1.00 0.00 O ATOM 504 CB SER A 36 0.298 0.012 2.916 1.00 0.00 C ATOM 505 OG SER A 36 0.535 -0.135 4.305 1.00 0.00 O ATOM 0 H SER A 36 0.467 -2.263 3.796 1.00 0.00 H new ATOM 0 HA SER A 36 0.453 -1.223 1.162 1.00 0.00 H new ATOM 0 HB2 SER A 36 0.685 0.973 2.577 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.775 0.016 2.725 1.00 0.00 H new ATOM 0 HG SER A 36 -0.193 -0.652 4.708 1.00 0.00 H new ATOM 511 N GLN A 37 3.329 -1.316 2.674 1.00 0.00 N ATOM 512 CA GLN A 37 4.754 -1.062 2.486 1.00 0.00 C ATOM 513 C GLN A 37 5.262 -1.742 1.216 1.00 0.00 C ATOM 514 O GLN A 37 6.000 -1.141 0.435 1.00 0.00 O ATOM 515 CB GLN A 37 5.559 -1.515 3.716 1.00 0.00 C ATOM 516 CG GLN A 37 5.954 -2.986 3.719 1.00 0.00 C ATOM 517 CD GLN A 37 7.146 -3.277 2.827 1.00 0.00 C ATOM 518 OE1 GLN A 37 7.104 -4.184 1.995 1.00 0.00 O ATOM 519 NE2 GLN A 37 8.219 -2.511 2.995 1.00 0.00 N ATOM 0 H GLN A 37 3.102 -1.911 3.471 1.00 0.00 H new ATOM 0 HA GLN A 37 4.896 0.013 2.372 1.00 0.00 H new ATOM 0 HB2 GLN A 37 6.464 -0.911 3.782 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.972 -1.310 4.611 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.186 -3.293 4.739 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.105 -3.586 3.391 1.00 0.00 H new ATOM 0 HE21 GLN A 37 8.212 -1.770 3.696 1.00 0.00 H new ATOM 0 HE22 GLN A 37 9.050 -2.664 2.423 1.00 0.00 H new ATOM 528 N LYS A 38 4.853 -2.991 1.008 1.00 0.00 N ATOM 529 CA LYS A 38 5.264 -3.733 -0.178 1.00 0.00 C ATOM 530 C LYS A 38 4.732 -3.043 -1.422 1.00 0.00 C ATOM 531 O LYS A 38 5.384 -3.022 -2.466 1.00 0.00 O ATOM 532 CB LYS A 38 4.758 -5.175 -0.114 1.00 0.00 C ATOM 533 CG LYS A 38 5.870 -6.203 0.013 1.00 0.00 C ATOM 534 CD LYS A 38 5.454 -7.364 0.902 1.00 0.00 C ATOM 535 CE LYS A 38 5.033 -8.572 0.081 1.00 0.00 C ATOM 536 NZ LYS A 38 3.860 -9.268 0.677 1.00 0.00 N ATOM 0 H LYS A 38 4.242 -3.507 1.641 1.00 0.00 H new ATOM 0 HA LYS A 38 6.353 -3.756 -0.219 1.00 0.00 H new ATOM 0 HB2 LYS A 38 4.081 -5.277 0.734 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.178 -5.388 -1.012 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.136 -6.577 -0.976 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.761 -5.729 0.425 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.282 -7.638 1.556 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.630 -7.054 1.544 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.790 -8.255 -0.933 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.868 -9.268 0.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.605 -10.086 0.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.100 -9.594 1.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.055 -8.612 0.726 1.00 0.00 H new ATOM 550 N CYS A 39 3.550 -2.456 -1.291 1.00 0.00 N ATOM 551 CA CYS A 39 2.931 -1.736 -2.389 1.00 0.00 C ATOM 552 C CYS A 39 3.756 -0.502 -2.712 1.00 0.00 C ATOM 553 O CYS A 39 3.887 -0.106 -3.870 1.00 0.00 O ATOM 554 CB CYS A 39 1.504 -1.335 -2.015 1.00 0.00 C ATOM 555 SG CYS A 39 0.372 -2.733 -1.852 1.00 0.00 S ATOM 0 H CYS A 39 3.001 -2.466 -0.431 1.00 0.00 H new ATOM 0 HA CYS A 39 2.891 -2.380 -3.267 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.526 -0.786 -1.074 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.118 -0.653 -2.773 1.00 0.00 H new ATOM 0 HG CYS A 39 0.982 -3.719 -1.265 1.00 0.00 H new ATOM 561 N LEU A 40 4.323 0.091 -1.667 1.00 0.00 N ATOM 562 CA LEU A 40 5.156 1.274 -1.811 1.00 0.00 C ATOM 563 C LEU A 40 6.618 0.903 -1.999 1.00 0.00 C ATOM 564 O LEU A 40 7.500 1.733 -1.830 1.00 0.00 O ATOM 565 CB LEU A 40 5.027 2.158 -0.588 1.00 0.00 C ATOM 566 CG LEU A 40 3.666 2.805 -0.403 1.00 0.00 C ATOM 567 CD1 LEU A 40 3.230 2.702 1.034 1.00 0.00 C ATOM 568 CD2 LEU A 40 3.723 4.250 -0.837 1.00 0.00 C ATOM 0 H LEU A 40 4.218 -0.233 -0.706 1.00 0.00 H new ATOM 0 HA LEU A 40 4.813 1.810 -2.696 1.00 0.00 H new ATOM 0 HB2 LEU A 40 5.253 1.563 0.297 1.00 0.00 H new ATOM 0 HB3 LEU A 40 5.781 2.943 -0.645 1.00 0.00 H new ATOM 0 HG LEU A 40 2.936 2.281 -1.021 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.253 3.170 1.152 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.167 1.652 1.321 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.954 3.209 1.671 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.744 4.709 -0.702 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.459 4.782 -0.235 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.007 4.303 -1.888 1.00 0.00 H new ATOM 580 N GLN A 41 6.871 -0.344 -2.340 1.00 0.00 N ATOM 581 CA GLN A 41 8.234 -0.804 -2.551 1.00 0.00 C ATOM 582 C GLN A 41 8.441 -1.181 -4.014 1.00 0.00 C ATOM 583 O GLN A 41 9.538 -1.036 -4.555 1.00 0.00 O ATOM 584 CB GLN A 41 8.549 -1.992 -1.639 1.00 0.00 C ATOM 585 CG GLN A 41 8.731 -1.605 -0.179 1.00 0.00 C ATOM 586 CD GLN A 41 10.109 -1.950 0.348 1.00 0.00 C ATOM 587 OE1 GLN A 41 10.849 -1.076 0.801 1.00 0.00 O ATOM 588 NE2 GLN A 41 10.464 -3.229 0.289 1.00 0.00 N ATOM 0 H GLN A 41 6.155 -1.057 -2.477 1.00 0.00 H new ATOM 0 HA GLN A 41 8.918 0.007 -2.300 1.00 0.00 H new ATOM 0 HB2 GLN A 41 7.743 -2.722 -1.715 1.00 0.00 H new ATOM 0 HB3 GLN A 41 9.457 -2.481 -1.993 1.00 0.00 H new ATOM 0 HG2 GLN A 41 8.561 -0.534 -0.067 1.00 0.00 H new ATOM 0 HG3 GLN A 41 7.978 -2.112 0.424 1.00 0.00 H new ATOM 0 HE21 GLN A 41 9.819 -3.920 -0.094 1.00 0.00 H new ATOM 0 HE22 GLN A 41 11.381 -3.520 0.627 1.00 0.00 H new ATOM 597 N ASP A 42 7.372 -1.645 -4.656 1.00 0.00 N ATOM 598 CA ASP A 42 7.425 -2.020 -6.063 1.00 0.00 C ATOM 599 C ASP A 42 7.366 -0.771 -6.934 1.00 0.00 C ATOM 600 O ASP A 42 7.915 -0.737 -8.035 1.00 0.00 O ATOM 601 CB ASP A 42 6.264 -2.954 -6.410 1.00 0.00 C ATOM 602 CG ASP A 42 6.657 -4.417 -6.339 1.00 0.00 C ATOM 603 OD1 ASP A 42 7.768 -4.709 -5.849 1.00 0.00 O ATOM 604 OD2 ASP A 42 5.854 -5.269 -6.772 1.00 0.00 O ATOM 0 H ASP A 42 6.458 -1.770 -4.222 1.00 0.00 H new ATOM 0 HA ASP A 42 8.362 -2.544 -6.251 1.00 0.00 H new ATOM 0 HB2 ASP A 42 5.436 -2.770 -5.726 1.00 0.00 H new ATOM 0 HB3 ASP A 42 5.905 -2.725 -7.413 1.00 0.00 H new ATOM 609 N ASN A 43 6.702 0.259 -6.418 1.00 0.00 N ATOM 610 CA ASN A 43 6.570 1.526 -7.127 1.00 0.00 C ATOM 611 C ASN A 43 7.643 2.519 -6.677 1.00 0.00 C ATOM 612 O ASN A 43 7.855 3.547 -7.321 1.00 0.00 O ATOM 613 CB ASN A 43 5.178 2.116 -6.900 1.00 0.00 C ATOM 614 CG ASN A 43 4.080 1.231 -7.459 1.00 0.00 C ATOM 615 OD1 ASN A 43 3.402 1.594 -8.419 1.00 0.00 O ATOM 616 ND2 ASN A 43 3.899 0.059 -6.856 1.00 0.00 N ATOM 0 H ASN A 43 6.245 0.240 -5.506 1.00 0.00 H new ATOM 0 HA ASN A 43 6.706 1.336 -8.192 1.00 0.00 H new ATOM 0 HB2 ASN A 43 5.017 2.260 -5.832 1.00 0.00 H new ATOM 0 HB3 ASN A 43 5.122 3.099 -7.367 1.00 0.00 H new ATOM 0 HD21 ASN A 43 3.175 -0.578 -7.187 1.00 0.00 H new ATOM 0 HD22 ASN A 43 4.484 -0.202 -6.063 1.00 0.00 H new ATOM 623 N ASN A 44 8.326 2.200 -5.569 1.00 0.00 N ATOM 624 CA ASN A 44 9.391 3.045 -5.026 1.00 0.00 C ATOM 625 C ASN A 44 8.845 4.151 -4.128 1.00 0.00 C ATOM 626 O ASN A 44 9.429 5.232 -4.049 1.00 0.00 O ATOM 627 CB ASN A 44 10.243 3.656 -6.143 1.00 0.00 C ATOM 628 CG ASN A 44 11.565 4.196 -5.632 1.00 0.00 C ATOM 629 OD1 ASN A 44 11.675 5.373 -5.285 1.00 0.00 O ATOM 630 ND2 ASN A 44 12.576 3.338 -5.583 1.00 0.00 N ATOM 0 H ASN A 44 8.155 1.352 -5.028 1.00 0.00 H new ATOM 0 HA ASN A 44 10.020 2.395 -4.418 1.00 0.00 H new ATOM 0 HB2 ASN A 44 10.433 2.901 -6.906 1.00 0.00 H new ATOM 0 HB3 ASN A 44 9.686 4.461 -6.622 1.00 0.00 H new ATOM 0 HD21 ASN A 44 13.489 3.645 -5.248 1.00 0.00 H new ATOM 0 HD22 ASN A 44 12.440 2.372 -5.880 1.00 0.00 H new ATOM 637 N TRP A 45 7.746 3.879 -3.430 1.00 0.00 N ATOM 638 CA TRP A 45 7.172 4.859 -2.527 1.00 0.00 C ATOM 639 C TRP A 45 6.711 6.109 -3.260 1.00 0.00 C ATOM 640 O TRP A 45 7.011 7.227 -2.852 1.00 0.00 O ATOM 641 CB TRP A 45 8.187 5.192 -1.431 1.00 0.00 C ATOM 642 CG TRP A 45 8.595 3.956 -0.705 1.00 0.00 C ATOM 643 CD1 TRP A 45 9.613 3.106 -1.037 1.00 0.00 C ATOM 644 CD2 TRP A 45 7.960 3.391 0.447 1.00 0.00 C ATOM 645 NE1 TRP A 45 9.629 2.042 -0.177 1.00 0.00 N ATOM 646 CE2 TRP A 45 8.631 2.200 0.741 1.00 0.00 C ATOM 647 CE3 TRP A 45 6.886 3.768 1.260 1.00 0.00 C ATOM 648 CZ2 TRP A 45 8.262 1.394 1.795 1.00 0.00 C ATOM 649 CZ3 TRP A 45 6.524 2.960 2.306 1.00 0.00 C ATOM 650 CH2 TRP A 45 7.208 1.787 2.566 1.00 0.00 C ATOM 0 H TRP A 45 7.242 2.994 -3.475 1.00 0.00 H new ATOM 0 HA TRP A 45 6.281 4.430 -2.069 1.00 0.00 H new ATOM 0 HB2 TRP A 45 9.063 5.668 -1.871 1.00 0.00 H new ATOM 0 HB3 TRP A 45 7.754 5.906 -0.731 1.00 0.00 H new ATOM 0 HD1 TRP A 45 10.302 3.253 -1.856 1.00 0.00 H new ATOM 0 HE1 TRP A 45 10.281 1.258 -0.215 1.00 0.00 H new ATOM 0 HE3 TRP A 45 6.349 4.685 1.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 8.792 0.477 2.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 5.693 3.243 2.936 1.00 0.00 H new ATOM 0 HH2 TRP A 45 6.901 1.169 3.397 1.00 0.00 H new ATOM 661 N ASP A 46 5.939 5.907 -4.324 1.00 0.00 N ATOM 662 CA ASP A 46 5.388 7.023 -5.076 1.00 0.00 C ATOM 663 C ASP A 46 4.206 7.564 -4.302 1.00 0.00 C ATOM 664 O ASP A 46 3.982 8.771 -4.222 1.00 0.00 O ATOM 665 CB ASP A 46 4.963 6.583 -6.479 1.00 0.00 C ATOM 666 CG ASP A 46 6.066 6.764 -7.502 1.00 0.00 C ATOM 667 OD1 ASP A 46 6.943 7.627 -7.282 1.00 0.00 O ATOM 668 OD2 ASP A 46 6.054 6.045 -8.523 1.00 0.00 O ATOM 0 H ASP A 46 5.684 4.986 -4.681 1.00 0.00 H new ATOM 0 HA ASP A 46 6.144 7.798 -5.201 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.664 5.535 -6.453 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.088 7.156 -6.787 1.00 0.00 H new ATOM 673 N TYR A 47 3.480 6.633 -3.692 1.00 0.00 N ATOM 674 CA TYR A 47 2.330 6.938 -2.855 1.00 0.00 C ATOM 675 C TYR A 47 1.038 7.083 -3.646 1.00 0.00 C ATOM 676 O TYR A 47 -0.051 6.983 -3.081 1.00 0.00 O ATOM 677 CB TYR A 47 2.563 8.194 -2.027 1.00 0.00 C ATOM 678 CG TYR A 47 1.565 8.330 -0.917 1.00 0.00 C ATOM 679 CD1 TYR A 47 0.312 8.864 -1.171 1.00 0.00 C ATOM 680 CD2 TYR A 47 1.862 7.909 0.376 1.00 0.00 C ATOM 681 CE1 TYR A 47 -0.624 8.986 -0.173 1.00 0.00 C ATOM 682 CE2 TYR A 47 0.926 8.028 1.385 1.00 0.00 C ATOM 683 CZ TYR A 47 -0.317 8.568 1.103 1.00 0.00 C ATOM 684 OH TYR A 47 -1.254 8.692 2.099 1.00 0.00 O ATOM 0 H TYR A 47 3.677 5.635 -3.767 1.00 0.00 H new ATOM 0 HA TYR A 47 2.216 6.081 -2.191 1.00 0.00 H new ATOM 0 HB2 TYR A 47 3.569 8.170 -1.609 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.507 9.070 -2.674 1.00 0.00 H new ATOM 0 HD1 TYR A 47 0.067 9.190 -2.171 1.00 0.00 H new ATOM 0 HD2 TYR A 47 2.832 7.486 0.592 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.595 9.407 -0.388 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.162 7.702 2.387 1.00 0.00 H new ATOM 0 HH TYR A 47 -1.829 9.463 1.913 1.00 0.00 H new ATOM 694 N THR A 48 1.149 7.320 -4.939 1.00 0.00 N ATOM 695 CA THR A 48 -0.032 7.476 -5.773 1.00 0.00 C ATOM 696 C THR A 48 -0.136 6.330 -6.769 1.00 0.00 C ATOM 697 O THR A 48 -1.201 5.741 -6.949 1.00 0.00 O ATOM 698 CB THR A 48 0.009 8.814 -6.513 1.00 0.00 C ATOM 699 OG1 THR A 48 0.991 9.666 -5.953 1.00 0.00 O ATOM 700 CG2 THR A 48 -1.312 9.554 -6.485 1.00 0.00 C ATOM 0 H THR A 48 2.037 7.409 -5.434 1.00 0.00 H new ATOM 0 HA THR A 48 -0.911 7.459 -5.129 1.00 0.00 H new ATOM 0 HB THR A 48 0.246 8.565 -7.548 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.003 10.516 -6.441 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.214 10.494 -7.028 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.082 8.942 -6.955 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.592 9.759 -5.452 1.00 0.00 H new ATOM 708 N ARG A 49 0.987 6.013 -7.407 1.00 0.00 N ATOM 709 CA ARG A 49 1.030 4.930 -8.379 1.00 0.00 C ATOM 710 C ARG A 49 1.031 3.582 -7.674 1.00 0.00 C ATOM 711 O ARG A 49 0.587 2.579 -8.231 1.00 0.00 O ATOM 712 CB ARG A 49 2.268 5.060 -9.268 1.00 0.00 C ATOM 713 CG ARG A 49 2.064 4.532 -10.678 1.00 0.00 C ATOM 714 CD ARG A 49 1.570 3.093 -10.667 1.00 0.00 C ATOM 715 NE ARG A 49 1.682 2.466 -11.981 1.00 0.00 N ATOM 716 CZ ARG A 49 1.636 1.153 -12.176 1.00 0.00 C ATOM 717 NH1 ARG A 49 1.480 0.332 -11.146 1.00 0.00 N ATOM 718 NH2 ARG A 49 1.744 0.658 -13.401 1.00 0.00 N ATOM 0 H ARG A 49 1.877 6.491 -7.267 1.00 0.00 H new ATOM 0 HA ARG A 49 0.141 4.995 -9.006 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.558 6.109 -9.321 1.00 0.00 H new ATOM 0 HB3 ARG A 49 3.096 4.523 -8.804 1.00 0.00 H new ATOM 0 HG2 ARG A 49 1.345 5.161 -11.203 1.00 0.00 H new ATOM 0 HG3 ARG A 49 3.002 4.592 -11.230 1.00 0.00 H new ATOM 0 HD2 ARG A 49 2.145 2.518 -9.941 1.00 0.00 H new ATOM 0 HD3 ARG A 49 0.530 3.069 -10.341 1.00 0.00 H new ATOM 0 HE ARG A 49 1.802 3.070 -12.794 1.00 0.00 H new ATOM 0 HH11 ARG A 49 1.395 0.709 -10.202 1.00 0.00 H new ATOM 0 HH12 ARG A 49 1.445 -0.676 -11.298 1.00 0.00 H new ATOM 0 HH21 ARG A 49 1.863 1.286 -14.196 1.00 0.00 H new ATOM 0 HH22 ARG A 49 1.708 -0.351 -13.548 1.00 0.00 H new ATOM 732 N SER A 50 1.518 3.565 -6.436 1.00 0.00 N ATOM 733 CA SER A 50 1.553 2.341 -5.656 1.00 0.00 C ATOM 734 C SER A 50 0.139 1.951 -5.263 1.00 0.00 C ATOM 735 O SER A 50 -0.397 0.962 -5.752 1.00 0.00 O ATOM 736 CB SER A 50 2.422 2.518 -4.410 1.00 0.00 C ATOM 737 OG SER A 50 2.139 1.520 -3.444 1.00 0.00 O ATOM 0 H SER A 50 1.892 4.384 -5.957 1.00 0.00 H new ATOM 0 HA SER A 50 1.990 1.548 -6.262 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.475 2.471 -4.688 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.249 3.504 -3.980 1.00 0.00 H new ATOM 0 HG SER A 50 1.315 1.751 -2.967 1.00 0.00 H new ATOM 743 N ALA A 51 -0.465 2.744 -4.386 1.00 0.00 N ATOM 744 CA ALA A 51 -1.830 2.488 -3.945 1.00 0.00 C ATOM 745 C ALA A 51 -2.770 2.308 -5.131 1.00 0.00 C ATOM 746 O ALA A 51 -3.817 1.676 -5.008 1.00 0.00 O ATOM 747 CB ALA A 51 -2.317 3.610 -3.052 1.00 0.00 C ATOM 0 H ALA A 51 -0.032 3.567 -3.967 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.828 1.560 -3.374 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.338 3.403 -2.732 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -1.671 3.686 -2.178 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -2.293 4.550 -3.603 1.00 0.00 H new ATOM 753 N GLN A 52 -2.394 2.856 -6.284 1.00 0.00 N ATOM 754 CA GLN A 52 -3.220 2.729 -7.478 1.00 0.00 C ATOM 755 C GLN A 52 -3.230 1.283 -7.952 1.00 0.00 C ATOM 756 O GLN A 52 -4.284 0.718 -8.243 1.00 0.00 O ATOM 757 CB GLN A 52 -2.710 3.648 -8.589 1.00 0.00 C ATOM 758 CG GLN A 52 -3.590 3.653 -9.828 1.00 0.00 C ATOM 759 CD GLN A 52 -2.952 4.383 -10.993 1.00 0.00 C ATOM 760 OE1 GLN A 52 -2.019 5.166 -10.814 1.00 0.00 O ATOM 761 NE2 GLN A 52 -3.454 4.130 -12.196 1.00 0.00 N ATOM 0 H GLN A 52 -1.532 3.386 -6.415 1.00 0.00 H new ATOM 0 HA GLN A 52 -4.238 3.028 -7.229 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.636 4.664 -8.202 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -1.703 3.340 -8.870 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -3.804 2.625 -10.121 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -4.545 4.122 -9.589 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -4.228 3.473 -12.298 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -3.066 4.592 -13.018 1.00 0.00 H new ATOM 770 N ALA A 53 -2.049 0.684 -8.006 1.00 0.00 N ATOM 771 CA ALA A 53 -1.916 -0.706 -8.417 1.00 0.00 C ATOM 772 C ALA A 53 -2.420 -1.641 -7.322 1.00 0.00 C ATOM 773 O ALA A 53 -2.752 -2.797 -7.581 1.00 0.00 O ATOM 774 CB ALA A 53 -0.465 -1.015 -8.735 1.00 0.00 C ATOM 0 H ALA A 53 -1.168 1.140 -7.770 1.00 0.00 H new ATOM 0 HA ALA A 53 -2.520 -0.862 -9.311 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -0.374 -2.057 -9.042 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -0.124 -0.368 -9.543 1.00 0.00 H new ATOM 0 HB3 ALA A 53 0.146 -0.843 -7.849 1.00 0.00 H new ATOM 780 N PHE A 54 -2.464 -1.127 -6.094 1.00 0.00 N ATOM 781 CA PHE A 54 -2.912 -1.895 -4.949 1.00 0.00 C ATOM 782 C PHE A 54 -4.428 -2.054 -4.970 1.00 0.00 C ATOM 783 O PHE A 54 -4.953 -3.107 -4.604 1.00 0.00 O ATOM 784 CB PHE A 54 -2.405 -1.206 -3.662 1.00 0.00 C ATOM 785 CG PHE A 54 -3.409 -1.037 -2.551 1.00 0.00 C ATOM 786 CD1 PHE A 54 -3.748 -2.109 -1.747 1.00 0.00 C ATOM 787 CD2 PHE A 54 -3.997 0.198 -2.305 1.00 0.00 C ATOM 788 CE1 PHE A 54 -4.650 -1.957 -0.717 1.00 0.00 C ATOM 789 CE2 PHE A 54 -4.902 0.354 -1.271 1.00 0.00 C ATOM 790 CZ PHE A 54 -5.223 -0.725 -0.479 1.00 0.00 C ATOM 0 H PHE A 54 -2.190 -0.170 -5.872 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.499 -2.903 -4.983 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -1.563 -1.780 -3.276 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -2.023 -0.221 -3.930 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -3.301 -3.075 -1.928 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -3.745 1.044 -2.927 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -4.908 -2.802 -0.096 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -5.354 1.317 -1.086 1.00 0.00 H new ATOM 0 HZ PHE A 54 -5.926 -0.607 0.332 1.00 0.00 H new ATOM 800 N THR A 55 -5.130 -1.017 -5.407 1.00 0.00 N ATOM 801 CA THR A 55 -6.578 -1.086 -5.474 1.00 0.00 C ATOM 802 C THR A 55 -6.997 -2.027 -6.587 1.00 0.00 C ATOM 803 O THR A 55 -8.037 -2.681 -6.508 1.00 0.00 O ATOM 804 CB THR A 55 -7.192 0.293 -5.682 1.00 0.00 C ATOM 805 OG1 THR A 55 -8.551 0.184 -6.068 1.00 0.00 O ATOM 806 CG2 THR A 55 -6.482 1.122 -6.732 1.00 0.00 C ATOM 0 H THR A 55 -4.726 -0.133 -5.715 1.00 0.00 H new ATOM 0 HA THR A 55 -6.946 -1.469 -4.522 1.00 0.00 H new ATOM 0 HB THR A 55 -7.091 0.797 -4.721 1.00 0.00 H new ATOM 0 HG1 THR A 55 -8.928 1.080 -6.195 1.00 0.00 H new ATOM 0 HG21 THR A 55 -6.974 2.090 -6.825 1.00 0.00 H new ATOM 0 HG22 THR A 55 -5.443 1.270 -6.437 1.00 0.00 H new ATOM 0 HG23 THR A 55 -6.517 0.603 -7.690 1.00 0.00 H new ATOM 814 N HIS A 56 -6.164 -2.109 -7.617 1.00 0.00 N ATOM 815 CA HIS A 56 -6.432 -2.992 -8.737 1.00 0.00 C ATOM 816 C HIS A 56 -6.605 -4.416 -8.232 1.00 0.00 C ATOM 817 O HIS A 56 -7.316 -5.220 -8.834 1.00 0.00 O ATOM 818 CB HIS A 56 -5.289 -2.931 -9.750 1.00 0.00 C ATOM 819 CG HIS A 56 -5.605 -3.603 -11.051 1.00 0.00 C ATOM 820 ND1 HIS A 56 -4.831 -4.596 -11.608 1.00 0.00 N ATOM 821 CD2 HIS A 56 -6.639 -3.408 -11.907 1.00 0.00 C ATOM 822 CE1 HIS A 56 -5.405 -4.965 -12.761 1.00 0.00 C ATOM 823 NE2 HIS A 56 -6.506 -4.274 -12.989 1.00 0.00 N ATOM 0 H HIS A 56 -5.299 -1.574 -7.697 1.00 0.00 H new ATOM 0 HA HIS A 56 -7.349 -2.670 -9.231 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -5.039 -1.887 -9.941 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -4.404 -3.396 -9.316 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -7.438 -2.695 -11.771 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -5.017 -5.729 -13.419 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -7.130 -4.357 -13.791 1.00 0.00 H new ATOM 831 N LEU A 57 -5.949 -4.722 -7.113 1.00 0.00 N ATOM 832 CA LEU A 57 -6.035 -6.048 -6.523 1.00 0.00 C ATOM 833 C LEU A 57 -7.256 -6.166 -5.617 1.00 0.00 C ATOM 834 O LEU A 57 -7.925 -7.198 -5.600 1.00 0.00 O ATOM 835 CB LEU A 57 -4.771 -6.370 -5.725 1.00 0.00 C ATOM 836 CG LEU A 57 -3.471 -6.316 -6.523 1.00 0.00 C ATOM 837 CD1 LEU A 57 -2.690 -5.066 -6.167 1.00 0.00 C ATOM 838 CD2 LEU A 57 -2.636 -7.562 -6.268 1.00 0.00 C ATOM 0 H LEU A 57 -5.355 -4.069 -6.602 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.133 -6.765 -7.338 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.698 -5.670 -4.892 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -4.875 -7.367 -5.296 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.715 -6.282 -7.585 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -1.765 -5.039 -6.743 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.288 -4.185 -6.399 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.455 -5.075 -5.103 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -1.713 -7.506 -6.845 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -2.397 -7.629 -5.207 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -3.199 -8.445 -6.569 1.00 0.00 H new ATOM 850 N LYS A 58 -7.545 -5.109 -4.861 1.00 0.00 N ATOM 851 CA LYS A 58 -8.690 -5.126 -3.957 1.00 0.00 C ATOM 852 C LYS A 58 -9.989 -5.332 -4.730 1.00 0.00 C ATOM 853 O LYS A 58 -10.976 -5.824 -4.185 1.00 0.00 O ATOM 854 CB LYS A 58 -8.770 -3.822 -3.161 1.00 0.00 C ATOM 855 CG LYS A 58 -7.614 -3.606 -2.211 1.00 0.00 C ATOM 856 CD LYS A 58 -7.894 -2.437 -1.279 1.00 0.00 C ATOM 857 CE LYS A 58 -9.135 -2.684 -0.436 1.00 0.00 C ATOM 858 NZ LYS A 58 -10.316 -1.943 -0.958 1.00 0.00 N ATOM 0 H LYS A 58 -7.009 -4.241 -4.856 1.00 0.00 H new ATOM 0 HA LYS A 58 -8.554 -5.958 -3.266 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -8.814 -2.985 -3.858 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.700 -3.813 -2.593 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -7.443 -4.510 -1.627 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -6.702 -3.416 -2.777 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -7.036 -2.276 -0.627 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -8.025 -1.527 -1.864 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -9.355 -3.751 -0.418 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -8.942 -2.381 0.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -11.179 -2.496 -0.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -10.389 -1.024 -0.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -10.206 -1.791 -1.981 1.00 0.00 H new ATOM 872 N ALA A 59 -9.983 -4.939 -5.999 1.00 0.00 N ATOM 873 CA ALA A 59 -11.164 -5.068 -6.846 1.00 0.00 C ATOM 874 C ALA A 59 -11.140 -6.361 -7.657 1.00 0.00 C ATOM 875 O ALA A 59 -12.068 -7.166 -7.581 1.00 0.00 O ATOM 876 CB ALA A 59 -11.276 -3.866 -7.774 1.00 0.00 C ATOM 0 H ALA A 59 -9.173 -4.528 -6.464 1.00 0.00 H new ATOM 0 HA ALA A 59 -12.037 -5.104 -6.195 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -12.161 -3.972 -8.402 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -11.359 -2.955 -7.181 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -10.389 -3.809 -8.404 1.00 0.00 H new ATOM 882 N LYS A 60 -10.081 -6.553 -8.437 1.00 0.00 N ATOM 883 CA LYS A 60 -9.950 -7.748 -9.263 1.00 0.00 C ATOM 884 C LYS A 60 -9.073 -8.787 -8.576 1.00 0.00 C ATOM 885 O LYS A 60 -9.382 -9.979 -8.581 1.00 0.00 O ATOM 886 CB LYS A 60 -9.362 -7.389 -10.629 1.00 0.00 C ATOM 887 CG LYS A 60 -10.391 -6.858 -11.613 1.00 0.00 C ATOM 888 CD LYS A 60 -11.305 -7.964 -12.115 1.00 0.00 C ATOM 889 CE LYS A 60 -10.563 -8.932 -13.021 1.00 0.00 C ATOM 890 NZ LYS A 60 -10.062 -8.264 -14.255 1.00 0.00 N ATOM 0 H LYS A 60 -9.303 -5.898 -8.514 1.00 0.00 H new ATOM 0 HA LYS A 60 -10.944 -8.173 -9.405 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.581 -6.641 -10.494 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -8.887 -8.273 -11.054 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -10.987 -6.081 -11.134 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.882 -6.394 -12.458 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -11.722 -8.506 -11.266 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -12.143 -7.527 -12.657 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -9.724 -9.368 -12.478 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -11.226 -9.753 -13.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -9.840 -8.983 -14.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -10.792 -7.621 -14.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -9.203 -7.721 -14.032 1.00 0.00 H new ATOM 904 N GLY A 61 -7.982 -8.323 -7.984 1.00 0.00 N ATOM 905 CA GLY A 61 -7.074 -9.220 -7.294 1.00 0.00 C ATOM 906 C GLY A 61 -7.753 -9.957 -6.160 1.00 0.00 C ATOM 907 O GLY A 61 -8.568 -10.849 -6.394 1.00 0.00 O ATOM 0 H GLY A 61 -7.708 -7.341 -7.968 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -6.669 -9.942 -8.004 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -6.231 -8.651 -6.902 1.00 0.00 H new ATOM 911 N GLU A 62 -7.424 -9.584 -4.928 1.00 0.00 N ATOM 912 CA GLU A 62 -8.021 -10.222 -3.762 1.00 0.00 C ATOM 913 C GLU A 62 -7.540 -9.578 -2.468 1.00 0.00 C ATOM 914 O GLU A 62 -8.331 -9.020 -1.710 1.00 0.00 O ATOM 915 CB GLU A 62 -7.694 -11.716 -3.752 1.00 0.00 C ATOM 916 CG GLU A 62 -8.917 -12.606 -3.605 1.00 0.00 C ATOM 917 CD GLU A 62 -9.283 -12.862 -2.156 1.00 0.00 C ATOM 918 OE1 GLU A 62 -9.279 -11.896 -1.364 1.00 0.00 O ATOM 919 OE2 GLU A 62 -9.573 -14.027 -1.813 1.00 0.00 O ATOM 0 H GLU A 62 -6.752 -8.848 -4.712 1.00 0.00 H new ATOM 0 HA GLU A 62 -9.101 -10.088 -3.826 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -7.178 -11.972 -4.677 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.004 -11.923 -2.934 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -9.762 -12.142 -4.113 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -8.731 -13.558 -4.102 1.00 0.00 H new ATOM 926 N ILE A 63 -6.239 -9.667 -2.226 1.00 0.00 N ATOM 927 CA ILE A 63 -5.639 -9.104 -1.021 1.00 0.00 C ATOM 928 C ILE A 63 -6.244 -9.741 0.231 1.00 0.00 C ATOM 929 O ILE A 63 -7.459 -9.706 0.427 1.00 0.00 O ATOM 930 CB ILE A 63 -5.825 -7.565 -0.969 1.00 0.00 C ATOM 931 CG1 ILE A 63 -4.941 -6.896 -2.022 1.00 0.00 C ATOM 932 CG2 ILE A 63 -5.512 -7.009 0.422 1.00 0.00 C ATOM 933 CD1 ILE A 63 -5.399 -5.506 -2.405 1.00 0.00 C ATOM 0 H ILE A 63 -5.575 -10.126 -2.850 1.00 0.00 H new ATOM 0 HA ILE A 63 -4.572 -9.323 -1.051 1.00 0.00 H new ATOM 0 HB ILE A 63 -6.870 -7.343 -1.185 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.920 -6.842 -1.645 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -4.918 -7.521 -2.915 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -5.653 -5.928 0.422 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -6.181 -7.462 1.154 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.479 -7.240 0.682 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -4.724 -5.095 -3.156 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -6.409 -5.555 -2.813 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -5.394 -4.866 -1.523 1.00 0.00 H new ATOM 945 N PRO A 64 -5.410 -10.315 1.114 1.00 0.00 N ATOM 946 CA PRO A 64 -5.895 -10.930 2.349 1.00 0.00 C ATOM 947 C PRO A 64 -6.607 -9.909 3.228 1.00 0.00 C ATOM 948 O PRO A 64 -6.157 -8.773 3.362 1.00 0.00 O ATOM 949 CB PRO A 64 -4.614 -11.427 3.027 1.00 0.00 C ATOM 950 CG PRO A 64 -3.625 -11.541 1.926 1.00 0.00 C ATOM 951 CD PRO A 64 -3.942 -10.403 1.006 1.00 0.00 C ATOM 0 HA PRO A 64 -6.620 -11.723 2.168 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -4.275 -10.730 3.793 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -4.773 -12.387 3.518 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -2.604 -11.472 2.303 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -3.712 -12.499 1.414 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -3.455 -9.479 1.318 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -3.620 -10.604 -0.016 1.00 0.00 H new ATOM 959 N GLU A 65 -7.724 -10.314 3.817 1.00 0.00 N ATOM 960 CA GLU A 65 -8.500 -9.428 4.676 1.00 0.00 C ATOM 961 C GLU A 65 -7.683 -8.999 5.888 1.00 0.00 C ATOM 962 O GLU A 65 -7.864 -7.902 6.415 1.00 0.00 O ATOM 963 CB GLU A 65 -9.781 -10.124 5.117 1.00 0.00 C ATOM 964 CG GLU A 65 -10.568 -9.353 6.164 1.00 0.00 C ATOM 965 CD GLU A 65 -11.932 -8.919 5.666 1.00 0.00 C ATOM 966 OE1 GLU A 65 -12.139 -8.911 4.434 1.00 0.00 O ATOM 967 OE2 GLU A 65 -12.795 -8.588 6.506 1.00 0.00 O ATOM 0 H GLU A 65 -8.114 -11.251 3.716 1.00 0.00 H new ATOM 0 HA GLU A 65 -8.760 -8.534 4.110 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -10.415 -10.285 4.245 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -9.531 -11.107 5.515 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -10.690 -9.974 7.051 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -9.999 -8.474 6.466 1.00 0.00 H new ATOM 974 N VAL A 66 -6.764 -9.864 6.313 1.00 0.00 N ATOM 975 CA VAL A 66 -5.888 -9.570 7.451 1.00 0.00 C ATOM 976 C VAL A 66 -5.347 -8.141 7.332 1.00 0.00 C ATOM 977 O VAL A 66 -5.108 -7.463 8.331 1.00 0.00 O ATOM 978 CB VAL A 66 -4.721 -10.596 7.521 1.00 0.00 C ATOM 979 CG1 VAL A 66 -4.235 -10.929 6.128 1.00 0.00 C ATOM 980 CG2 VAL A 66 -3.553 -10.102 8.366 1.00 0.00 C ATOM 0 H VAL A 66 -6.605 -10.777 5.887 1.00 0.00 H new ATOM 0 HA VAL A 66 -6.464 -9.652 8.373 1.00 0.00 H new ATOM 0 HB VAL A 66 -5.116 -11.490 8.003 1.00 0.00 H new ATOM 0 HG11 VAL A 66 -3.418 -11.648 6.190 1.00 0.00 H new ATOM 0 HG12 VAL A 66 -5.053 -11.358 5.550 1.00 0.00 H new ATOM 0 HG13 VAL A 66 -3.883 -10.021 5.639 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -2.768 -10.858 8.379 1.00 0.00 H new ATOM 0 HG22 VAL A 66 -3.160 -9.179 7.940 1.00 0.00 H new ATOM 0 HG23 VAL A 66 -3.894 -9.915 9.384 1.00 0.00 H new ATOM 990 N ALA A 67 -5.188 -7.694 6.090 1.00 0.00 N ATOM 991 CA ALA A 67 -4.713 -6.349 5.803 1.00 0.00 C ATOM 992 C ALA A 67 -5.816 -5.338 6.092 1.00 0.00 C ATOM 993 O ALA A 67 -5.602 -4.340 6.782 1.00 0.00 O ATOM 994 CB ALA A 67 -4.283 -6.253 4.347 1.00 0.00 C ATOM 0 H ALA A 67 -5.384 -8.253 5.259 1.00 0.00 H new ATOM 0 HA ALA A 67 -3.856 -6.128 6.440 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -3.928 -5.244 4.138 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -3.481 -6.966 4.157 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -5.131 -6.480 3.701 1.00 0.00 H new ATOM 1000 N PHE A 68 -7.004 -5.616 5.557 1.00 0.00 N ATOM 1001 CA PHE A 68 -8.164 -4.752 5.744 1.00 0.00 C ATOM 1002 C PHE A 68 -8.941 -5.147 6.996 1.00 0.00 C ATOM 1003 O PHE A 68 -10.166 -5.268 6.966 1.00 0.00 O ATOM 1004 CB PHE A 68 -9.077 -4.828 4.518 1.00 0.00 C ATOM 1005 CG PHE A 68 -8.357 -4.613 3.237 1.00 0.00 C ATOM 1006 CD1 PHE A 68 -7.547 -3.514 3.073 1.00 0.00 C ATOM 1007 CD2 PHE A 68 -8.488 -5.512 2.199 1.00 0.00 C ATOM 1008 CE1 PHE A 68 -6.873 -3.309 1.896 1.00 0.00 C ATOM 1009 CE2 PHE A 68 -7.819 -5.316 1.018 1.00 0.00 C ATOM 1010 CZ PHE A 68 -7.006 -4.211 0.862 1.00 0.00 C ATOM 0 H PHE A 68 -7.187 -6.441 4.986 1.00 0.00 H new ATOM 0 HA PHE A 68 -7.811 -3.728 5.867 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -9.563 -5.804 4.495 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -9.866 -4.082 4.614 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -7.440 -2.804 3.880 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -9.123 -6.378 2.317 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -6.239 -2.442 1.780 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -7.928 -6.025 0.211 1.00 0.00 H new ATOM 0 HZ PHE A 68 -6.477 -4.054 -0.066 1.00 0.00 H new ATOM 1020 N MET A 69 -8.222 -5.347 8.095 1.00 0.00 N ATOM 1021 CA MET A 69 -8.846 -5.730 9.358 1.00 0.00 C ATOM 1022 C MET A 69 -9.591 -7.054 9.216 1.00 0.00 C ATOM 1023 O MET A 69 -10.537 -7.165 8.437 1.00 0.00 O ATOM 1024 CB MET A 69 -9.810 -4.637 9.825 1.00 0.00 C ATOM 1025 CG MET A 69 -10.208 -4.763 11.286 1.00 0.00 C ATOM 1026 SD MET A 69 -10.167 -3.183 12.156 1.00 0.00 S ATOM 1027 CE MET A 69 -11.698 -2.445 11.588 1.00 0.00 C ATOM 0 H MET A 69 -7.207 -5.251 8.138 1.00 0.00 H new ATOM 0 HA MET A 69 -8.059 -5.854 10.102 1.00 0.00 H new ATOM 0 HB2 MET A 69 -9.347 -3.663 9.666 1.00 0.00 H new ATOM 0 HB3 MET A 69 -10.708 -4.668 9.208 1.00 0.00 H new ATOM 0 HG2 MET A 69 -11.212 -5.183 11.350 1.00 0.00 H new ATOM 0 HG3 MET A 69 -9.537 -5.464 11.782 1.00 0.00 H new ATOM 0 HE1 MET A 69 -11.817 -1.460 12.040 1.00 0.00 H new ATOM 0 HE2 MET A 69 -11.674 -2.346 10.503 1.00 0.00 H new ATOM 0 HE3 MET A 69 -12.536 -3.079 11.876 1.00 0.00 H new ATOM 1037 N LYS A 70 -9.156 -8.055 9.974 1.00 0.00 N ATOM 1038 CA LYS A 70 -9.781 -9.371 9.934 1.00 0.00 C ATOM 1039 C LYS A 70 -10.772 -9.539 11.081 1.00 0.00 C ATOM 1040 O LYS A 70 -11.013 -8.550 11.803 1.00 0.00 O ATOM 1041 CB LYS A 70 -8.716 -10.467 10.000 1.00 0.00 C ATOM 1042 CG LYS A 70 -7.815 -10.366 11.220 1.00 0.00 C ATOM 1043 CD LYS A 70 -6.356 -10.196 10.824 1.00 0.00 C ATOM 1044 CE LYS A 70 -6.014 -8.737 10.568 1.00 0.00 C ATOM 1045 NZ LYS A 70 -6.173 -7.907 11.793 1.00 0.00 N ATOM 1046 OXT LYS A 70 -11.299 -10.659 11.248 1.00 0.00 O ATOM 0 H LYS A 70 -8.373 -7.980 10.623 1.00 0.00 H new ATOM 0 HA LYS A 70 -10.325 -9.458 8.993 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -9.207 -11.440 10.001 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -8.102 -10.421 9.100 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -8.127 -9.522 11.835 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -7.925 -11.262 11.830 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -5.716 -10.588 11.614 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -6.151 -10.781 9.928 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -4.987 -8.662 10.209 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -6.657 -8.346 9.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -6.903 -7.185 11.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -6.457 -8.513 12.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -5.270 -7.442 12.017 1.00 0.00 H new