USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=18 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 56 HIS : no HD1:sc= 0 X(o=-0.05,f=-0.05) USER MOD Set 1.2: A 60 LYS NZ :NH3+ -165:sc= -0.0503 (180deg=-0.28) USER MOD Set 2.1: A 18 GLN :FLIP amide:sc= -3.26! C(o=-9.5!,f=-4.9!) USER MOD Set 2.2: A 37 GLN :FLIP amide:sc= -1.63 F(o=-6.1,f=-4.9) USER MOD Set 3.1: A 31 MET CE :methyl -129:sc= -5.12! (180deg=-9.57!) USER MOD Set 3.2: A 39 CYS SG : rot 63:sc= -1.6 USER MOD Set 4.1: A 29 SER OG : rot -52:sc= 0.727 USER MOD Set 4.2: A 58 LYS NZ :NH3+ 172:sc= -0.13 (180deg=-1.22) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.214 X(o=-0.21,f=0) USER MOD Single : A 21 MET CE :methyl -150:sc= -3.84! (180deg=-5.67!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot -170:sc= 0 USER MOD Single : A 27 THR OG1 : rot -57:sc= 0.391 USER MOD Single : A 28 GLN : amide:sc= -3.57! C(o=-3.6!,f=-5.7!) USER MOD Single : A 32 ASN : amide:sc= -0.865 X(o=-0.86,f=-0.93) USER MOD Single : A 36 SER OG : rot -106:sc= -2.61! USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -1.42 K(o=-1.4,f=-3.2!) USER MOD Single : A 43 ASN : amide:sc= -3.68! C(o=-3.7!,f=-6.3!) USER MOD Single : A 44 ASN :FLIP amide:sc= -1.85! C(o=-2.6!,f=-1.9!) USER MOD Single : A 47 TYR OH : rot 87:sc= -3.62! USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot -59:sc= -2.59! USER MOD Single : A 52 GLN : amide:sc= -0.0374 X(o=-0.037,f=0) USER MOD Single : A 55 THR OG1 : rot -65:sc= 0.984 USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 70 LYS NZ :NH3+ -119:sc= -0.613 (180deg=-1.17) USER MOD ----------------------------------------------------------------- ATOM 160 N LEU A 14 14.854 -0.222 3.367 1.00 0.00 N ATOM 161 CA LEU A 14 14.734 1.120 2.810 1.00 0.00 C ATOM 162 C LEU A 14 15.062 2.180 3.862 1.00 0.00 C ATOM 163 O LEU A 14 15.870 1.942 4.760 1.00 0.00 O ATOM 164 CB LEU A 14 13.334 1.322 2.216 1.00 0.00 C ATOM 165 CG LEU A 14 12.233 1.674 3.215 1.00 0.00 C ATOM 166 CD1 LEU A 14 11.433 2.871 2.728 1.00 0.00 C ATOM 167 CD2 LEU A 14 11.322 0.484 3.425 1.00 0.00 C ATOM 0 HA LEU A 14 15.460 1.233 2.005 1.00 0.00 H new ATOM 0 HB2 LEU A 14 13.388 2.114 1.469 1.00 0.00 H new ATOM 0 HB3 LEU A 14 13.046 0.410 1.693 1.00 0.00 H new ATOM 0 HG LEU A 14 12.697 1.935 4.166 1.00 0.00 H new ATOM 0 HD11 LEU A 14 10.654 3.107 3.453 1.00 0.00 H new ATOM 0 HD12 LEU A 14 12.095 3.729 2.615 1.00 0.00 H new ATOM 0 HD13 LEU A 14 10.976 2.636 1.767 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.541 0.745 4.139 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.867 0.202 2.476 1.00 0.00 H new ATOM 0 HD23 LEU A 14 11.902 -0.354 3.812 1.00 0.00 H new ATOM 179 N SER A 15 14.451 3.351 3.738 1.00 0.00 N ATOM 180 CA SER A 15 14.702 4.450 4.670 1.00 0.00 C ATOM 181 C SER A 15 13.400 4.919 5.314 1.00 0.00 C ATOM 182 O SER A 15 12.365 4.296 5.127 1.00 0.00 O ATOM 183 CB SER A 15 15.382 5.600 3.922 1.00 0.00 C ATOM 184 OG SER A 15 15.759 5.206 2.613 1.00 0.00 O ATOM 0 H SER A 15 13.778 3.567 3.003 1.00 0.00 H new ATOM 0 HA SER A 15 15.359 4.102 5.467 1.00 0.00 H new ATOM 0 HB2 SER A 15 14.705 6.453 3.868 1.00 0.00 H new ATOM 0 HB3 SER A 15 16.263 5.927 4.475 1.00 0.00 H new ATOM 0 HG SER A 15 16.189 5.959 2.156 1.00 0.00 H new ATOM 190 N PRO A 16 13.432 6.021 6.096 1.00 0.00 N ATOM 191 CA PRO A 16 12.234 6.553 6.761 1.00 0.00 C ATOM 192 C PRO A 16 11.067 6.727 5.794 1.00 0.00 C ATOM 193 O PRO A 16 9.909 6.734 6.203 1.00 0.00 O ATOM 194 CB PRO A 16 12.700 7.908 7.296 1.00 0.00 C ATOM 195 CG PRO A 16 14.166 7.746 7.493 1.00 0.00 C ATOM 196 CD PRO A 16 14.632 6.823 6.403 1.00 0.00 C ATOM 0 HA PRO A 16 11.861 5.882 7.535 1.00 0.00 H new ATOM 0 HB2 PRO A 16 12.480 8.710 6.591 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.199 8.159 8.231 1.00 0.00 H new ATOM 0 HG2 PRO A 16 14.676 8.708 7.434 1.00 0.00 H new ATOM 0 HG3 PRO A 16 14.384 7.329 8.476 1.00 0.00 H new ATOM 0 HD2 PRO A 16 14.980 7.376 5.530 1.00 0.00 H new ATOM 0 HD3 PRO A 16 15.460 6.196 6.734 1.00 0.00 H new ATOM 204 N GLU A 17 11.382 6.840 4.503 1.00 0.00 N ATOM 205 CA GLU A 17 10.379 6.985 3.453 1.00 0.00 C ATOM 206 C GLU A 17 9.202 6.049 3.691 1.00 0.00 C ATOM 207 O GLU A 17 8.070 6.326 3.294 1.00 0.00 O ATOM 208 CB GLU A 17 11.083 6.700 2.104 1.00 0.00 C ATOM 209 CG GLU A 17 10.443 5.653 1.167 1.00 0.00 C ATOM 210 CD GLU A 17 10.436 6.109 -0.279 1.00 0.00 C ATOM 211 OE1 GLU A 17 9.762 7.117 -0.579 1.00 0.00 O ATOM 212 OE2 GLU A 17 11.105 5.459 -1.109 1.00 0.00 O ATOM 0 H GLU A 17 12.342 6.833 4.158 1.00 0.00 H new ATOM 0 HA GLU A 17 9.965 7.993 3.448 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.154 7.640 1.557 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.102 6.379 2.319 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.989 4.713 1.247 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.421 5.456 1.489 1.00 0.00 H new ATOM 219 N GLN A 18 9.500 4.933 4.316 1.00 0.00 N ATOM 220 CA GLN A 18 8.527 3.920 4.598 1.00 0.00 C ATOM 221 C GLN A 18 7.402 4.436 5.452 1.00 0.00 C ATOM 222 O GLN A 18 6.272 4.512 5.020 1.00 0.00 O ATOM 223 CB GLN A 18 9.208 2.760 5.307 1.00 0.00 C ATOM 224 CG GLN A 18 8.652 1.428 4.902 1.00 0.00 C ATOM 225 CD GLN A 18 9.043 0.312 5.851 1.00 0.00 C ATOM 226 OE1 GLN A 18 8.164 -0.670 6.007 1.00 0.00 O flip ATOM 227 NE2 GLN A 18 10.123 0.334 6.443 1.00 0.00 N flip ATOM 0 H GLN A 18 10.439 4.707 4.644 1.00 0.00 H new ATOM 0 HA GLN A 18 8.098 3.595 3.650 1.00 0.00 H new ATOM 0 HB2 GLN A 18 10.276 2.784 5.091 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.098 2.883 6.384 1.00 0.00 H new ATOM 0 HG2 GLN A 18 7.565 1.493 4.854 1.00 0.00 H new ATOM 0 HG3 GLN A 18 9.001 1.184 3.899 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.770 1.108 6.294 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.370 -0.422 7.082 1.00 0.00 H new ATOM 236 N GLN A 19 7.712 4.762 6.673 1.00 0.00 N ATOM 237 CA GLN A 19 6.688 5.240 7.585 1.00 0.00 C ATOM 238 C GLN A 19 6.140 6.584 7.145 1.00 0.00 C ATOM 239 O GLN A 19 5.030 6.959 7.521 1.00 0.00 O ATOM 240 CB GLN A 19 7.222 5.316 9.016 1.00 0.00 C ATOM 241 CG GLN A 19 6.216 4.871 10.065 1.00 0.00 C ATOM 242 CD GLN A 19 5.781 6.004 10.973 1.00 0.00 C ATOM 243 OE1 GLN A 19 6.542 6.458 11.827 1.00 0.00 O ATOM 244 NE2 GLN A 19 4.549 6.466 10.793 1.00 0.00 N ATOM 0 H GLN A 19 8.652 4.710 7.067 1.00 0.00 H new ATOM 0 HA GLN A 19 5.868 4.522 7.564 1.00 0.00 H new ATOM 0 HB2 GLN A 19 8.115 4.696 9.095 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.526 6.341 9.228 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.341 4.451 9.569 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.653 4.075 10.668 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.952 6.060 10.073 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.200 7.227 11.375 1.00 0.00 H new ATOM 253 N GLU A 20 6.895 7.299 6.323 1.00 0.00 N ATOM 254 CA GLU A 20 6.428 8.576 5.828 1.00 0.00 C ATOM 255 C GLU A 20 5.216 8.340 4.944 1.00 0.00 C ATOM 256 O GLU A 20 4.315 9.176 4.860 1.00 0.00 O ATOM 257 CB GLU A 20 7.531 9.292 5.045 1.00 0.00 C ATOM 258 CG GLU A 20 7.788 10.713 5.518 1.00 0.00 C ATOM 259 CD GLU A 20 9.141 10.868 6.185 1.00 0.00 C ATOM 260 OE1 GLU A 20 9.774 9.837 6.490 1.00 0.00 O ATOM 261 OE2 GLU A 20 9.566 12.023 6.402 1.00 0.00 O ATOM 0 H GLU A 20 7.818 7.019 5.992 1.00 0.00 H new ATOM 0 HA GLU A 20 6.154 9.213 6.669 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.454 8.718 5.127 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.261 9.313 3.989 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.726 11.392 4.668 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.006 11.006 6.218 1.00 0.00 H new ATOM 268 N MET A 21 5.209 7.188 4.277 1.00 0.00 N ATOM 269 CA MET A 21 4.129 6.824 3.389 1.00 0.00 C ATOM 270 C MET A 21 3.204 5.789 4.008 1.00 0.00 C ATOM 271 O MET A 21 2.057 6.093 4.289 1.00 0.00 O ATOM 272 CB MET A 21 4.734 6.298 2.103 1.00 0.00 C ATOM 273 CG MET A 21 5.293 7.412 1.252 1.00 0.00 C ATOM 274 SD MET A 21 5.440 6.985 -0.489 1.00 0.00 S ATOM 275 CE MET A 21 5.880 8.584 -1.171 1.00 0.00 C ATOM 0 H MET A 21 5.951 6.491 4.342 1.00 0.00 H new ATOM 0 HA MET A 21 3.518 7.705 3.192 1.00 0.00 H new ATOM 0 HB2 MET A 21 5.526 5.587 2.338 1.00 0.00 H new ATOM 0 HB3 MET A 21 3.975 5.755 1.539 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.653 8.289 1.350 1.00 0.00 H new ATOM 0 HG3 MET A 21 6.275 7.691 1.633 1.00 0.00 H new ATOM 0 HE1 MET A 21 5.506 8.659 -2.192 1.00 0.00 H new ATOM 0 HE2 MET A 21 5.437 9.373 -0.563 1.00 0.00 H new ATOM 0 HE3 MET A 21 6.965 8.693 -1.173 1.00 0.00 H new ATOM 285 N LEU A 22 3.719 4.575 4.195 1.00 0.00 N ATOM 286 CA LEU A 22 2.973 3.443 4.765 1.00 0.00 C ATOM 287 C LEU A 22 1.804 3.875 5.648 1.00 0.00 C ATOM 288 O LEU A 22 0.710 3.320 5.555 1.00 0.00 O ATOM 289 CB LEU A 22 3.918 2.557 5.577 1.00 0.00 C ATOM 290 CG LEU A 22 3.761 1.056 5.347 1.00 0.00 C ATOM 291 CD1 LEU A 22 5.096 0.353 5.521 1.00 0.00 C ATOM 292 CD2 LEU A 22 2.723 0.479 6.297 1.00 0.00 C ATOM 0 H LEU A 22 4.682 4.342 3.952 1.00 0.00 H new ATOM 0 HA LEU A 22 2.553 2.892 3.924 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.945 2.839 5.343 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.764 2.764 6.636 1.00 0.00 H new ATOM 0 HG LEU A 22 3.417 0.894 4.325 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.968 -0.717 5.354 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.813 0.750 4.802 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.466 0.521 6.532 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.623 -0.592 6.120 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.038 0.649 7.327 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.763 0.966 6.126 1.00 0.00 H new ATOM 304 N GLN A 23 2.035 4.869 6.500 1.00 0.00 N ATOM 305 CA GLN A 23 0.984 5.357 7.381 1.00 0.00 C ATOM 306 C GLN A 23 -0.166 5.929 6.565 1.00 0.00 C ATOM 307 O GLN A 23 -1.297 5.448 6.640 1.00 0.00 O ATOM 308 CB GLN A 23 1.524 6.425 8.333 1.00 0.00 C ATOM 309 CG GLN A 23 0.446 7.073 9.189 1.00 0.00 C ATOM 310 CD GLN A 23 0.564 8.583 9.230 1.00 0.00 C ATOM 311 OE1 GLN A 23 -0.086 9.290 8.459 1.00 0.00 O ATOM 312 NE2 GLN A 23 1.397 9.088 10.133 1.00 0.00 N ATOM 0 H GLN A 23 2.931 5.347 6.598 1.00 0.00 H new ATOM 0 HA GLN A 23 0.621 4.516 7.972 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.273 5.975 8.985 1.00 0.00 H new ATOM 0 HB3 GLN A 23 2.029 7.197 7.752 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -0.535 6.799 8.800 1.00 0.00 H new ATOM 0 HG3 GLN A 23 0.508 6.680 10.204 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.916 8.466 10.752 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.517 10.098 10.207 1.00 0.00 H new ATOM 321 N ALA A 24 0.131 6.959 5.780 1.00 0.00 N ATOM 322 CA ALA A 24 -0.875 7.594 4.946 1.00 0.00 C ATOM 323 C ALA A 24 -1.328 6.674 3.810 1.00 0.00 C ATOM 324 O ALA A 24 -2.308 6.962 3.123 1.00 0.00 O ATOM 325 CB ALA A 24 -0.333 8.899 4.392 1.00 0.00 C ATOM 0 H ALA A 24 1.062 7.370 5.706 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.749 7.801 5.564 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.091 9.372 3.767 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.075 9.565 5.216 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.557 8.699 3.795 1.00 0.00 H new ATOM 331 N PHE A 25 -0.618 5.562 3.619 1.00 0.00 N ATOM 332 CA PHE A 25 -0.956 4.611 2.576 1.00 0.00 C ATOM 333 C PHE A 25 -1.939 3.573 3.101 1.00 0.00 C ATOM 334 O PHE A 25 -2.694 2.971 2.338 1.00 0.00 O ATOM 335 CB PHE A 25 0.303 3.920 2.055 1.00 0.00 C ATOM 336 CG PHE A 25 0.067 3.126 0.802 1.00 0.00 C ATOM 337 CD1 PHE A 25 -0.690 1.964 0.827 1.00 0.00 C ATOM 338 CD2 PHE A 25 0.591 3.552 -0.407 1.00 0.00 C ATOM 339 CE1 PHE A 25 -0.918 1.245 -0.332 1.00 0.00 C ATOM 340 CE2 PHE A 25 0.369 2.835 -1.565 1.00 0.00 C ATOM 341 CZ PHE A 25 -0.388 1.680 -1.525 1.00 0.00 C ATOM 0 H PHE A 25 0.195 5.303 4.178 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.424 5.155 1.755 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.069 4.671 1.862 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.693 3.258 2.829 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.106 1.617 1.761 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.180 4.456 -0.444 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.511 0.343 -0.301 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.786 3.176 -2.501 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.564 1.118 -2.431 1.00 0.00 H new ATOM 351 N SER A 26 -1.934 3.371 4.413 1.00 0.00 N ATOM 352 CA SER A 26 -2.838 2.418 5.030 1.00 0.00 C ATOM 353 C SER A 26 -4.270 2.918 4.879 1.00 0.00 C ATOM 354 O SER A 26 -5.201 2.135 4.686 1.00 0.00 O ATOM 355 CB SER A 26 -2.473 2.217 6.509 1.00 0.00 C ATOM 356 OG SER A 26 -3.502 2.665 7.378 1.00 0.00 O ATOM 0 H SER A 26 -1.316 3.854 5.065 1.00 0.00 H new ATOM 0 HA SER A 26 -2.749 1.452 4.534 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.278 1.161 6.693 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.552 2.755 6.731 1.00 0.00 H new ATOM 0 HG SER A 26 -3.173 2.668 8.301 1.00 0.00 H new ATOM 362 N THR A 27 -4.428 4.236 4.955 1.00 0.00 N ATOM 363 CA THR A 27 -5.736 4.864 4.812 1.00 0.00 C ATOM 364 C THR A 27 -6.242 4.764 3.370 1.00 0.00 C ATOM 365 O THR A 27 -7.416 5.026 3.104 1.00 0.00 O ATOM 366 CB THR A 27 -5.670 6.330 5.240 1.00 0.00 C ATOM 367 OG1 THR A 27 -4.972 7.102 4.278 1.00 0.00 O ATOM 368 CG2 THR A 27 -4.986 6.533 6.574 1.00 0.00 C ATOM 0 H THR A 27 -3.663 4.891 5.115 1.00 0.00 H new ATOM 0 HA THR A 27 -6.435 4.333 5.458 1.00 0.00 H new ATOM 0 HB THR A 27 -6.707 6.652 5.329 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.073 6.733 4.152 1.00 0.00 H new ATOM 0 HG21 THR A 27 -4.973 7.595 6.818 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.528 5.989 7.347 1.00 0.00 H new ATOM 0 HG23 THR A 27 -3.963 6.161 6.519 1.00 0.00 H new ATOM 376 N GLN A 28 -5.355 4.383 2.441 1.00 0.00 N ATOM 377 CA GLN A 28 -5.715 4.246 1.025 1.00 0.00 C ATOM 378 C GLN A 28 -7.095 3.604 0.873 1.00 0.00 C ATOM 379 O GLN A 28 -8.107 4.302 0.831 1.00 0.00 O ATOM 380 CB GLN A 28 -4.665 3.407 0.289 1.00 0.00 C ATOM 381 CG GLN A 28 -3.433 4.189 -0.132 1.00 0.00 C ATOM 382 CD GLN A 28 -3.773 5.496 -0.820 1.00 0.00 C ATOM 383 OE1 GLN A 28 -4.381 5.510 -1.891 1.00 0.00 O ATOM 384 NE2 GLN A 28 -3.382 6.607 -0.204 1.00 0.00 N ATOM 0 H GLN A 28 -4.380 4.164 2.647 1.00 0.00 H new ATOM 0 HA GLN A 28 -5.747 5.243 0.585 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.357 2.583 0.933 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -5.123 2.966 -0.596 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.821 4.395 0.746 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.831 3.576 -0.803 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.881 6.549 0.682 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.583 7.517 -0.618 1.00 0.00 H new ATOM 393 N SER A 29 -7.136 2.273 0.824 1.00 0.00 N ATOM 394 CA SER A 29 -8.403 1.569 0.717 1.00 0.00 C ATOM 395 C SER A 29 -8.760 0.910 2.050 1.00 0.00 C ATOM 396 O SER A 29 -9.616 0.027 2.105 1.00 0.00 O ATOM 397 CB SER A 29 -8.358 0.503 -0.372 1.00 0.00 C ATOM 398 OG SER A 29 -9.649 0.266 -0.907 1.00 0.00 O ATOM 0 H SER A 29 -6.314 1.670 0.857 1.00 0.00 H new ATOM 0 HA SER A 29 -9.163 2.304 0.454 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.684 0.820 -1.168 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.955 -0.423 0.038 1.00 0.00 H new ATOM 0 HG SER A 29 -10.277 0.085 -0.177 1.00 0.00 H new ATOM 404 N GLY A 30 -8.079 1.325 3.119 1.00 0.00 N ATOM 405 CA GLY A 30 -8.318 0.748 4.428 1.00 0.00 C ATOM 406 C GLY A 30 -7.328 -0.360 4.751 1.00 0.00 C ATOM 407 O GLY A 30 -7.549 -1.150 5.669 1.00 0.00 O ATOM 0 H GLY A 30 -7.365 2.053 3.098 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.249 1.528 5.186 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.332 0.351 4.470 1.00 0.00 H new ATOM 411 N MET A 31 -6.238 -0.420 3.986 1.00 0.00 N ATOM 412 CA MET A 31 -5.208 -1.437 4.175 1.00 0.00 C ATOM 413 C MET A 31 -4.646 -1.414 5.592 1.00 0.00 C ATOM 414 O MET A 31 -5.046 -0.596 6.420 1.00 0.00 O ATOM 415 CB MET A 31 -4.075 -1.213 3.173 1.00 0.00 C ATOM 416 CG MET A 31 -3.603 -2.479 2.479 1.00 0.00 C ATOM 417 SD MET A 31 -2.269 -2.159 1.310 1.00 0.00 S ATOM 418 CE MET A 31 -1.979 -3.799 0.657 1.00 0.00 C ATOM 0 H MET A 31 -6.046 0.230 3.224 1.00 0.00 H new ATOM 0 HA MET A 31 -5.667 -2.412 4.011 1.00 0.00 H new ATOM 0 HB2 MET A 31 -4.407 -0.500 2.419 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.230 -0.759 3.691 1.00 0.00 H new ATOM 0 HG2 MET A 31 -3.264 -3.196 3.227 1.00 0.00 H new ATOM 0 HG3 MET A 31 -4.441 -2.938 1.954 1.00 0.00 H new ATOM 0 HE1 MET A 31 -0.916 -4.033 0.719 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.545 -4.527 1.238 1.00 0.00 H new ATOM 0 HE3 MET A 31 -2.299 -3.838 -0.384 1.00 0.00 H new ATOM 428 N ASN A 32 -3.703 -2.316 5.857 1.00 0.00 N ATOM 429 CA ASN A 32 -3.065 -2.401 7.164 1.00 0.00 C ATOM 430 C ASN A 32 -1.784 -1.578 7.187 1.00 0.00 C ATOM 431 O ASN A 32 -1.510 -0.817 6.260 1.00 0.00 O ATOM 432 CB ASN A 32 -2.762 -3.845 7.508 1.00 0.00 C ATOM 433 CG ASN A 32 -3.389 -4.288 8.804 1.00 0.00 C ATOM 434 OD1 ASN A 32 -3.612 -3.495 9.718 1.00 0.00 O ATOM 435 ND2 ASN A 32 -3.671 -5.574 8.875 1.00 0.00 N ATOM 0 H ASN A 32 -3.365 -2.999 5.180 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.751 -1.998 7.909 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.117 -4.487 6.702 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -1.682 -3.979 7.569 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.096 -5.957 9.719 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.464 -6.186 8.086 1.00 0.00 H new ATOM 442 N LEU A 33 -0.997 -1.739 8.242 1.00 0.00 N ATOM 443 CA LEU A 33 0.258 -1.010 8.369 1.00 0.00 C ATOM 444 C LEU A 33 1.438 -1.909 8.024 1.00 0.00 C ATOM 445 O LEU A 33 2.523 -1.770 8.588 1.00 0.00 O ATOM 446 CB LEU A 33 0.412 -0.458 9.788 1.00 0.00 C ATOM 447 CG LEU A 33 0.379 1.069 9.894 1.00 0.00 C ATOM 448 CD1 LEU A 33 1.599 1.678 9.220 1.00 0.00 C ATOM 449 CD2 LEU A 33 -0.901 1.616 9.279 1.00 0.00 C ATOM 0 H LEU A 33 -1.204 -2.366 9.020 1.00 0.00 H new ATOM 0 HA LEU A 33 0.242 -0.176 7.668 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.384 -0.868 10.410 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.355 -0.816 10.201 1.00 0.00 H new ATOM 0 HG LEU A 33 0.399 1.342 10.949 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.558 2.764 9.306 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.504 1.310 9.704 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.611 1.397 8.167 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.909 2.703 9.362 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.950 1.332 8.228 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.762 1.205 9.806 1.00 0.00 H new ATOM 461 N GLU A 34 1.219 -2.837 7.096 1.00 0.00 N ATOM 462 CA GLU A 34 2.273 -3.761 6.686 1.00 0.00 C ATOM 463 C GLU A 34 2.132 -4.206 5.234 1.00 0.00 C ATOM 464 O GLU A 34 3.133 -4.385 4.541 1.00 0.00 O ATOM 465 CB GLU A 34 2.297 -4.983 7.606 1.00 0.00 C ATOM 466 CG GLU A 34 0.981 -5.742 7.644 1.00 0.00 C ATOM 467 CD GLU A 34 0.913 -6.736 8.787 1.00 0.00 C ATOM 468 OE1 GLU A 34 1.526 -7.818 8.670 1.00 0.00 O ATOM 469 OE2 GLU A 34 0.248 -6.432 9.799 1.00 0.00 O ATOM 0 H GLU A 34 0.328 -2.969 6.617 1.00 0.00 H new ATOM 0 HA GLU A 34 3.216 -3.220 6.769 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.087 -5.659 7.278 1.00 0.00 H new ATOM 0 HB3 GLU A 34 2.551 -4.662 8.616 1.00 0.00 H new ATOM 0 HG2 GLU A 34 0.159 -5.032 7.736 1.00 0.00 H new ATOM 0 HG3 GLU A 34 0.843 -6.269 6.700 1.00 0.00 H new ATOM 476 N TRP A 35 0.904 -4.369 4.764 1.00 0.00 N ATOM 477 CA TRP A 35 0.691 -4.777 3.382 1.00 0.00 C ATOM 478 C TRP A 35 0.835 -3.573 2.459 1.00 0.00 C ATOM 479 O TRP A 35 1.126 -3.717 1.273 1.00 0.00 O ATOM 480 CB TRP A 35 -0.676 -5.443 3.198 1.00 0.00 C ATOM 481 CG TRP A 35 -1.072 -6.323 4.336 1.00 0.00 C ATOM 482 CD1 TRP A 35 -1.462 -5.951 5.584 1.00 0.00 C ATOM 483 CD2 TRP A 35 -1.117 -7.735 4.312 1.00 0.00 C ATOM 484 NE1 TRP A 35 -1.749 -7.052 6.338 1.00 0.00 N ATOM 485 CE2 TRP A 35 -1.540 -8.168 5.577 1.00 0.00 C ATOM 486 CE3 TRP A 35 -0.836 -8.665 3.333 1.00 0.00 C ATOM 487 CZ2 TRP A 35 -1.687 -9.511 5.884 1.00 0.00 C ATOM 488 CZ3 TRP A 35 -0.982 -10.007 3.633 1.00 0.00 C ATOM 489 CH2 TRP A 35 -1.404 -10.418 4.903 1.00 0.00 C ATOM 0 H TRP A 35 0.053 -4.228 5.308 1.00 0.00 H new ATOM 0 HA TRP A 35 1.449 -5.516 3.123 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -1.433 -4.669 3.068 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -0.663 -6.033 2.282 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -1.534 -4.930 5.929 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -2.066 -7.043 7.307 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -0.509 -8.352 2.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -2.013 -9.829 6.863 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -0.768 -10.748 2.877 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -1.508 -11.473 5.111 1.00 0.00 H new ATOM 500 N SER A 36 0.653 -2.380 3.023 1.00 0.00 N ATOM 501 CA SER A 36 0.787 -1.150 2.263 1.00 0.00 C ATOM 502 C SER A 36 2.235 -0.964 1.816 1.00 0.00 C ATOM 503 O SER A 36 2.503 -0.296 0.819 1.00 0.00 O ATOM 504 CB SER A 36 0.331 0.045 3.103 1.00 0.00 C ATOM 505 OG SER A 36 0.909 0.009 4.395 1.00 0.00 O ATOM 0 H SER A 36 0.412 -2.245 4.005 1.00 0.00 H new ATOM 0 HA SER A 36 0.154 -1.213 1.378 1.00 0.00 H new ATOM 0 HB2 SER A 36 0.609 0.973 2.603 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.756 0.041 3.187 1.00 0.00 H new ATOM 0 HG SER A 36 0.230 -0.256 5.050 1.00 0.00 H new ATOM 511 N GLN A 37 3.167 -1.568 2.558 1.00 0.00 N ATOM 512 CA GLN A 37 4.585 -1.475 2.228 1.00 0.00 C ATOM 513 C GLN A 37 4.859 -2.064 0.848 1.00 0.00 C ATOM 514 O GLN A 37 5.422 -1.400 -0.022 1.00 0.00 O ATOM 515 CB GLN A 37 5.428 -2.208 3.277 1.00 0.00 C ATOM 516 CG GLN A 37 6.898 -2.331 2.900 1.00 0.00 C ATOM 517 CD GLN A 37 7.787 -2.633 4.088 1.00 0.00 C ATOM 518 OE1 GLN A 37 9.030 -2.169 4.029 1.00 0.00 O flip ATOM 519 NE2 GLN A 37 7.362 -3.275 5.050 1.00 0.00 N flip ATOM 0 H GLN A 37 2.963 -2.124 3.388 1.00 0.00 H new ATOM 0 HA GLN A 37 4.860 -0.420 2.221 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.348 -1.681 4.228 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.016 -3.206 3.430 1.00 0.00 H new ATOM 0 HG2 GLN A 37 7.013 -3.120 2.157 1.00 0.00 H new ATOM 0 HG3 GLN A 37 7.227 -1.403 2.433 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.399 -3.612 5.053 1.00 0.00 H new ATOM 0 HE22 GLN A 37 7.973 -3.469 5.844 1.00 0.00 H new ATOM 528 N LYS A 38 4.459 -3.318 0.656 1.00 0.00 N ATOM 529 CA LYS A 38 4.665 -3.999 -0.619 1.00 0.00 C ATOM 530 C LYS A 38 4.171 -3.139 -1.774 1.00 0.00 C ATOM 531 O LYS A 38 4.808 -3.061 -2.824 1.00 0.00 O ATOM 532 CB LYS A 38 3.947 -5.350 -0.627 1.00 0.00 C ATOM 533 CG LYS A 38 4.285 -6.225 0.570 1.00 0.00 C ATOM 534 CD LYS A 38 3.859 -7.667 0.344 1.00 0.00 C ATOM 535 CE LYS A 38 2.828 -8.109 1.368 1.00 0.00 C ATOM 536 NZ LYS A 38 2.991 -9.543 1.737 1.00 0.00 N ATOM 0 H LYS A 38 3.991 -3.882 1.365 1.00 0.00 H new ATOM 0 HA LYS A 38 5.734 -4.169 -0.744 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.871 -5.180 -0.650 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.205 -5.884 -1.542 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.358 -6.187 0.759 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.791 -5.834 1.459 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.446 -7.773 -0.659 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.731 -8.318 0.400 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.917 -7.492 2.262 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.827 -7.949 0.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.269 -9.805 2.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.881 -10.134 0.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.937 -9.692 2.143 1.00 0.00 H new ATOM 550 N CYS A 39 3.036 -2.487 -1.565 1.00 0.00 N ATOM 551 CA CYS A 39 2.458 -1.618 -2.580 1.00 0.00 C ATOM 552 C CYS A 39 3.399 -0.459 -2.878 1.00 0.00 C ATOM 553 O CYS A 39 3.585 -0.072 -4.031 1.00 0.00 O ATOM 554 CB CYS A 39 1.109 -1.080 -2.103 1.00 0.00 C ATOM 555 SG CYS A 39 -0.092 -2.367 -1.689 1.00 0.00 S ATOM 0 H CYS A 39 2.497 -2.543 -0.701 1.00 0.00 H new ATOM 0 HA CYS A 39 2.309 -2.197 -3.492 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.269 -0.452 -1.227 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.689 -0.442 -2.880 1.00 0.00 H new ATOM 0 HG CYS A 39 0.357 -3.077 -0.697 1.00 0.00 H new ATOM 561 N LEU A 40 3.985 0.087 -1.822 1.00 0.00 N ATOM 562 CA LEU A 40 4.906 1.207 -1.945 1.00 0.00 C ATOM 563 C LEU A 40 6.342 0.743 -2.119 1.00 0.00 C ATOM 564 O LEU A 40 7.271 1.524 -1.967 1.00 0.00 O ATOM 565 CB LEU A 40 4.824 2.084 -0.714 1.00 0.00 C ATOM 566 CG LEU A 40 3.501 2.802 -0.528 1.00 0.00 C ATOM 567 CD1 LEU A 40 3.066 2.721 0.908 1.00 0.00 C ATOM 568 CD2 LEU A 40 3.639 4.242 -0.952 1.00 0.00 C ATOM 0 H LEU A 40 3.837 -0.231 -0.864 1.00 0.00 H new ATOM 0 HA LEU A 40 4.613 1.769 -2.832 1.00 0.00 H new ATOM 0 HB2 LEU A 40 5.014 1.469 0.166 1.00 0.00 H new ATOM 0 HB3 LEU A 40 5.620 2.827 -0.761 1.00 0.00 H new ATOM 0 HG LEU A 40 2.744 2.321 -1.148 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.115 3.240 1.030 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.948 1.676 1.194 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.818 3.189 1.543 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.686 4.754 -0.817 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.402 4.729 -0.344 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.929 4.286 -2.002 1.00 0.00 H new ATOM 580 N GLN A 41 6.525 -0.522 -2.430 1.00 0.00 N ATOM 581 CA GLN A 41 7.864 -1.055 -2.620 1.00 0.00 C ATOM 582 C GLN A 41 8.066 -1.487 -4.070 1.00 0.00 C ATOM 583 O GLN A 41 9.190 -1.506 -4.572 1.00 0.00 O ATOM 584 CB GLN A 41 8.120 -2.223 -1.666 1.00 0.00 C ATOM 585 CG GLN A 41 8.354 -1.792 -0.228 1.00 0.00 C ATOM 586 CD GLN A 41 9.802 -1.942 0.197 1.00 0.00 C ATOM 587 OE1 GLN A 41 10.409 -1.005 0.715 1.00 0.00 O ATOM 588 NE2 GLN A 41 10.363 -3.126 -0.020 1.00 0.00 N ATOM 0 H GLN A 41 5.773 -1.199 -2.557 1.00 0.00 H new ATOM 0 HA GLN A 41 8.583 -0.268 -2.394 1.00 0.00 H new ATOM 0 HB2 GLN A 41 7.268 -2.902 -1.699 1.00 0.00 H new ATOM 0 HB3 GLN A 41 8.988 -2.783 -2.015 1.00 0.00 H new ATOM 0 HG2 GLN A 41 8.050 -0.752 -0.110 1.00 0.00 H new ATOM 0 HG3 GLN A 41 7.722 -2.385 0.433 1.00 0.00 H new ATOM 0 HE21 GLN A 41 9.822 -3.875 -0.452 1.00 0.00 H new ATOM 0 HE22 GLN A 41 11.335 -3.286 0.246 1.00 0.00 H new ATOM 597 N ASP A 42 6.967 -1.813 -4.745 1.00 0.00 N ATOM 598 CA ASP A 42 7.019 -2.219 -6.142 1.00 0.00 C ATOM 599 C ASP A 42 6.997 -0.988 -7.042 1.00 0.00 C ATOM 600 O ASP A 42 7.546 -0.996 -8.143 1.00 0.00 O ATOM 601 CB ASP A 42 5.838 -3.133 -6.478 1.00 0.00 C ATOM 602 CG ASP A 42 6.191 -4.603 -6.357 1.00 0.00 C ATOM 603 OD1 ASP A 42 7.363 -4.908 -6.047 1.00 0.00 O ATOM 604 OD2 ASP A 42 5.297 -5.447 -6.571 1.00 0.00 O ATOM 0 H ASP A 42 6.029 -1.803 -4.344 1.00 0.00 H new ATOM 0 HA ASP A 42 7.944 -2.770 -6.311 1.00 0.00 H new ATOM 0 HB2 ASP A 42 5.006 -2.906 -5.812 1.00 0.00 H new ATOM 0 HB3 ASP A 42 5.499 -2.926 -7.493 1.00 0.00 H new ATOM 609 N ASN A 43 6.360 0.073 -6.552 1.00 0.00 N ATOM 610 CA ASN A 43 6.264 1.324 -7.292 1.00 0.00 C ATOM 611 C ASN A 43 7.356 2.307 -6.865 1.00 0.00 C ATOM 612 O ASN A 43 7.551 3.341 -7.505 1.00 0.00 O ATOM 613 CB ASN A 43 4.884 1.949 -7.095 1.00 0.00 C ATOM 614 CG ASN A 43 3.775 1.079 -7.655 1.00 0.00 C ATOM 615 OD1 ASN A 43 3.120 1.441 -8.632 1.00 0.00 O ATOM 616 ND2 ASN A 43 3.562 -0.076 -7.036 1.00 0.00 N ATOM 0 H ASN A 43 5.901 0.089 -5.641 1.00 0.00 H new ATOM 0 HA ASN A 43 6.407 1.101 -8.349 1.00 0.00 H new ATOM 0 HB2 ASN A 43 4.711 2.115 -6.032 1.00 0.00 H new ATOM 0 HB3 ASN A 43 4.857 2.925 -7.579 1.00 0.00 H new ATOM 0 HD21 ASN A 43 2.830 -0.705 -7.367 1.00 0.00 H new ATOM 0 HD22 ASN A 43 4.130 -0.335 -6.229 1.00 0.00 H new ATOM 623 N ASN A 44 8.076 1.973 -5.788 1.00 0.00 N ATOM 624 CA ASN A 44 9.163 2.811 -5.278 1.00 0.00 C ATOM 625 C ASN A 44 8.653 3.935 -4.378 1.00 0.00 C ATOM 626 O ASN A 44 9.235 5.019 -4.350 1.00 0.00 O ATOM 627 CB ASN A 44 9.988 3.403 -6.428 1.00 0.00 C ATOM 628 CG ASN A 44 10.215 2.407 -7.548 1.00 0.00 C ATOM 629 OD1 ASN A 44 11.170 1.505 -7.354 1.00 0.00 O flip ATOM 630 ND2 ASN A 44 9.541 2.449 -8.577 1.00 0.00 N flip ATOM 0 H ASN A 44 7.922 1.120 -5.250 1.00 0.00 H new ATOM 0 HA ASN A 44 9.799 2.162 -4.677 1.00 0.00 H new ATOM 0 HB2 ASN A 44 9.477 4.281 -6.824 1.00 0.00 H new ATOM 0 HB3 ASN A 44 10.951 3.740 -6.045 1.00 0.00 H new ATOM 0 HD21 ASN A 44 8.817 3.160 -8.684 1.00 0.00 H new ATOM 0 HD22 ASN A 44 9.706 1.773 -9.323 1.00 0.00 H new ATOM 637 N TRP A 45 7.586 3.675 -3.623 1.00 0.00 N ATOM 638 CA TRP A 45 7.051 4.676 -2.716 1.00 0.00 C ATOM 639 C TRP A 45 6.656 5.953 -3.441 1.00 0.00 C ATOM 640 O TRP A 45 7.009 7.051 -3.018 1.00 0.00 O ATOM 641 CB TRP A 45 8.076 4.974 -1.621 1.00 0.00 C ATOM 642 CG TRP A 45 8.451 3.735 -0.880 1.00 0.00 C ATOM 643 CD1 TRP A 45 9.428 2.842 -1.216 1.00 0.00 C ATOM 644 CD2 TRP A 45 7.827 3.221 0.302 1.00 0.00 C ATOM 645 NE1 TRP A 45 9.430 1.800 -0.329 1.00 0.00 N ATOM 646 CE2 TRP A 45 8.466 2.016 0.610 1.00 0.00 C ATOM 647 CE3 TRP A 45 6.789 3.655 1.132 1.00 0.00 C ATOM 648 CZ2 TRP A 45 8.100 1.250 1.696 1.00 0.00 C ATOM 649 CZ3 TRP A 45 6.429 2.884 2.209 1.00 0.00 C ATOM 650 CH2 TRP A 45 7.084 1.698 2.480 1.00 0.00 C ATOM 0 H TRP A 45 7.083 2.788 -3.624 1.00 0.00 H new ATOM 0 HA TRP A 45 6.143 4.273 -2.267 1.00 0.00 H new ATOM 0 HB2 TRP A 45 8.967 5.419 -2.065 1.00 0.00 H new ATOM 0 HB3 TRP A 45 7.666 5.707 -0.926 1.00 0.00 H new ATOM 0 HD1 TRP A 45 10.099 2.943 -2.056 1.00 0.00 H new ATOM 0 HE1 TRP A 45 10.052 0.992 -0.365 1.00 0.00 H new ATOM 0 HE3 TRP A 45 6.277 4.584 0.929 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 8.605 0.322 1.917 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 5.624 3.208 2.852 1.00 0.00 H new ATOM 0 HH2 TRP A 45 6.781 1.113 3.336 1.00 0.00 H new ATOM 661 N ASP A 46 5.887 5.808 -4.514 1.00 0.00 N ATOM 662 CA ASP A 46 5.407 6.965 -5.252 1.00 0.00 C ATOM 663 C ASP A 46 4.259 7.568 -4.473 1.00 0.00 C ATOM 664 O ASP A 46 4.124 8.787 -4.355 1.00 0.00 O ATOM 665 CB ASP A 46 4.960 6.572 -6.661 1.00 0.00 C ATOM 666 CG ASP A 46 5.899 7.090 -7.732 1.00 0.00 C ATOM 667 OD1 ASP A 46 7.010 7.539 -7.381 1.00 0.00 O ATOM 668 OD2 ASP A 46 5.524 7.046 -8.923 1.00 0.00 O ATOM 0 H ASP A 46 5.586 4.908 -4.888 1.00 0.00 H new ATOM 0 HA ASP A 46 6.210 7.693 -5.365 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.899 5.486 -6.730 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.958 6.960 -6.842 1.00 0.00 H new ATOM 673 N TYR A 47 3.457 6.673 -3.911 1.00 0.00 N ATOM 674 CA TYR A 47 2.314 7.025 -3.083 1.00 0.00 C ATOM 675 C TYR A 47 1.045 7.236 -3.892 1.00 0.00 C ATOM 676 O TYR A 47 -0.061 7.081 -3.375 1.00 0.00 O ATOM 677 CB TYR A 47 2.590 8.258 -2.232 1.00 0.00 C ATOM 678 CG TYR A 47 1.598 8.396 -1.116 1.00 0.00 C ATOM 679 CD1 TYR A 47 0.362 8.971 -1.354 1.00 0.00 C ATOM 680 CD2 TYR A 47 1.881 7.928 0.164 1.00 0.00 C ATOM 681 CE1 TYR A 47 -0.574 9.086 -0.356 1.00 0.00 C ATOM 682 CE2 TYR A 47 0.946 8.042 1.176 1.00 0.00 C ATOM 683 CZ TYR A 47 -0.282 8.623 0.908 1.00 0.00 C ATOM 684 OH TYR A 47 -1.220 8.738 1.903 1.00 0.00 O ATOM 0 H TYR A 47 3.585 5.667 -4.020 1.00 0.00 H new ATOM 0 HA TYR A 47 2.154 6.170 -2.426 1.00 0.00 H new ATOM 0 HB2 TYR A 47 3.597 8.197 -1.818 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.557 9.148 -2.860 1.00 0.00 H new ATOM 0 HD1 TYR A 47 0.129 9.336 -2.343 1.00 0.00 H new ATOM 0 HD2 TYR A 47 2.839 7.472 0.368 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.534 9.537 -0.561 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.172 7.681 2.168 1.00 0.00 H new ATOM 0 HH TYR A 47 -1.813 7.958 1.885 1.00 0.00 H new ATOM 694 N THR A 48 1.198 7.585 -5.155 1.00 0.00 N ATOM 695 CA THR A 48 0.051 7.808 -6.019 1.00 0.00 C ATOM 696 C THR A 48 -0.075 6.661 -7.009 1.00 0.00 C ATOM 697 O THR A 48 -1.165 6.139 -7.240 1.00 0.00 O ATOM 698 CB THR A 48 0.187 9.137 -6.762 1.00 0.00 C ATOM 699 OG1 THR A 48 1.126 9.979 -6.117 1.00 0.00 O ATOM 700 CG2 THR A 48 -1.116 9.899 -6.868 1.00 0.00 C ATOM 0 H THR A 48 2.103 7.720 -5.606 1.00 0.00 H new ATOM 0 HA THR A 48 -0.849 7.852 -5.405 1.00 0.00 H new ATOM 0 HB THR A 48 0.518 8.873 -7.767 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.200 10.824 -6.609 1.00 0.00 H new ATOM 0 HG21 THR A 48 -0.949 10.832 -7.406 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.848 9.296 -7.406 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.491 10.119 -5.869 1.00 0.00 H new ATOM 708 N ARG A 49 1.059 6.263 -7.575 1.00 0.00 N ATOM 709 CA ARG A 49 1.093 5.162 -8.524 1.00 0.00 C ATOM 710 C ARG A 49 1.047 3.833 -7.783 1.00 0.00 C ATOM 711 O ARG A 49 0.581 2.828 -8.319 1.00 0.00 O ATOM 712 CB ARG A 49 2.351 5.240 -9.391 1.00 0.00 C ATOM 713 CG ARG A 49 2.163 4.672 -10.789 1.00 0.00 C ATOM 714 CD ARG A 49 2.841 3.319 -10.936 1.00 0.00 C ATOM 715 NE ARG A 49 2.955 2.913 -12.333 1.00 0.00 N ATOM 716 CZ ARG A 49 1.960 2.367 -13.025 1.00 0.00 C ATOM 717 NH1 ARG A 49 0.783 2.164 -12.448 1.00 0.00 N ATOM 718 NH2 ARG A 49 2.141 2.024 -14.293 1.00 0.00 N ATOM 0 H ARG A 49 1.967 6.689 -7.391 1.00 0.00 H new ATOM 0 HA ARG A 49 0.221 5.235 -9.174 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.664 6.281 -9.470 1.00 0.00 H new ATOM 0 HB3 ARG A 49 3.158 4.701 -8.895 1.00 0.00 H new ATOM 0 HG2 ARG A 49 1.099 4.572 -11.002 1.00 0.00 H new ATOM 0 HG3 ARG A 49 2.571 5.367 -11.523 1.00 0.00 H new ATOM 0 HD2 ARG A 49 3.834 3.361 -10.489 1.00 0.00 H new ATOM 0 HD3 ARG A 49 2.275 2.568 -10.385 1.00 0.00 H new ATOM 0 HE ARG A 49 3.848 3.056 -12.805 1.00 0.00 H new ATOM 0 HH11 ARG A 49 0.641 2.427 -11.473 1.00 0.00 H new ATOM 0 HH12 ARG A 49 0.020 1.745 -12.980 1.00 0.00 H new ATOM 0 HH21 ARG A 49 3.045 2.179 -14.739 1.00 0.00 H new ATOM 0 HH22 ARG A 49 1.376 1.605 -14.822 1.00 0.00 H new ATOM 732 N SER A 50 1.517 3.841 -6.536 1.00 0.00 N ATOM 733 CA SER A 50 1.507 2.641 -5.718 1.00 0.00 C ATOM 734 C SER A 50 0.083 2.313 -5.316 1.00 0.00 C ATOM 735 O SER A 50 -0.483 1.327 -5.776 1.00 0.00 O ATOM 736 CB SER A 50 2.383 2.823 -4.474 1.00 0.00 C ATOM 737 OG SER A 50 2.138 1.808 -3.510 1.00 0.00 O ATOM 0 H SER A 50 1.907 4.664 -6.077 1.00 0.00 H new ATOM 0 HA SER A 50 1.916 1.815 -6.300 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.434 2.806 -4.762 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.190 3.800 -4.032 1.00 0.00 H new ATOM 0 HG SER A 50 1.196 1.833 -3.241 1.00 0.00 H new ATOM 743 N ALA A 51 -0.503 3.156 -4.472 1.00 0.00 N ATOM 744 CA ALA A 51 -1.879 2.950 -4.039 1.00 0.00 C ATOM 745 C ALA A 51 -2.823 2.869 -5.238 1.00 0.00 C ATOM 746 O ALA A 51 -3.934 2.361 -5.125 1.00 0.00 O ATOM 747 CB ALA A 51 -2.327 4.050 -3.096 1.00 0.00 C ATOM 0 H ALA A 51 -0.051 3.981 -4.078 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.915 2.002 -3.503 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.357 3.869 -2.790 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -1.683 4.060 -2.216 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -2.263 5.013 -3.603 1.00 0.00 H new ATOM 753 N GLN A 52 -2.384 3.369 -6.389 1.00 0.00 N ATOM 754 CA GLN A 52 -3.215 3.327 -7.585 1.00 0.00 C ATOM 755 C GLN A 52 -3.317 1.898 -8.099 1.00 0.00 C ATOM 756 O GLN A 52 -4.394 1.438 -8.479 1.00 0.00 O ATOM 757 CB GLN A 52 -2.644 4.240 -8.672 1.00 0.00 C ATOM 758 CG GLN A 52 -3.317 5.601 -8.737 1.00 0.00 C ATOM 759 CD GLN A 52 -4.379 5.675 -9.817 1.00 0.00 C ATOM 760 OE1 GLN A 52 -4.230 6.399 -10.802 1.00 0.00 O ATOM 761 NE2 GLN A 52 -5.460 4.925 -9.637 1.00 0.00 N ATOM 0 H GLN A 52 -1.470 3.802 -6.518 1.00 0.00 H new ATOM 0 HA GLN A 52 -4.212 3.683 -7.327 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -1.578 4.379 -8.495 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.745 3.747 -9.639 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -3.770 5.825 -7.771 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -2.563 6.367 -8.921 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -5.542 4.340 -8.806 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.208 4.934 -10.330 1.00 0.00 H new ATOM 770 N ALA A 53 -2.193 1.193 -8.086 1.00 0.00 N ATOM 771 CA ALA A 53 -2.158 -0.194 -8.528 1.00 0.00 C ATOM 772 C ALA A 53 -2.706 -1.114 -7.443 1.00 0.00 C ATOM 773 O ALA A 53 -3.153 -2.226 -7.721 1.00 0.00 O ATOM 774 CB ALA A 53 -0.738 -0.593 -8.884 1.00 0.00 C ATOM 0 H ALA A 53 -1.294 1.559 -7.774 1.00 0.00 H new ATOM 0 HA ALA A 53 -2.785 -0.292 -9.414 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -0.724 -1.632 -9.213 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -0.371 0.047 -9.686 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -0.098 -0.481 -8.009 1.00 0.00 H new ATOM 780 N PHE A 54 -2.671 -0.634 -6.204 1.00 0.00 N ATOM 781 CA PHE A 54 -3.161 -1.393 -5.071 1.00 0.00 C ATOM 782 C PHE A 54 -4.686 -1.416 -5.087 1.00 0.00 C ATOM 783 O PHE A 54 -5.302 -2.422 -4.739 1.00 0.00 O ATOM 784 CB PHE A 54 -2.600 -0.788 -3.763 1.00 0.00 C ATOM 785 CG PHE A 54 -3.591 -0.619 -2.641 1.00 0.00 C ATOM 786 CD1 PHE A 54 -4.422 0.491 -2.588 1.00 0.00 C ATOM 787 CD2 PHE A 54 -3.684 -1.567 -1.641 1.00 0.00 C ATOM 788 CE1 PHE A 54 -5.326 0.649 -1.556 1.00 0.00 C ATOM 789 CE2 PHE A 54 -4.583 -1.413 -0.608 1.00 0.00 C ATOM 790 CZ PHE A 54 -5.402 -0.303 -0.569 1.00 0.00 C ATOM 0 H PHE A 54 -2.304 0.287 -5.963 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.818 -2.426 -5.132 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -1.786 -1.422 -3.411 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -2.169 0.187 -3.991 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -4.361 1.240 -3.363 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -3.046 -2.438 -1.669 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -5.969 1.516 -1.525 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -4.646 -2.160 0.170 1.00 0.00 H new ATOM 0 HZ PHE A 54 -6.106 -0.182 0.241 1.00 0.00 H new ATOM 800 N THR A 55 -5.289 -0.307 -5.502 1.00 0.00 N ATOM 801 CA THR A 55 -6.735 -0.228 -5.565 1.00 0.00 C ATOM 802 C THR A 55 -7.260 -1.280 -6.525 1.00 0.00 C ATOM 803 O THR A 55 -8.146 -2.065 -6.186 1.00 0.00 O ATOM 804 CB THR A 55 -7.191 1.158 -6.007 1.00 0.00 C ATOM 805 OG1 THR A 55 -6.699 1.461 -7.301 1.00 0.00 O ATOM 806 CG2 THR A 55 -6.745 2.263 -5.074 1.00 0.00 C ATOM 0 H THR A 55 -4.801 0.539 -5.796 1.00 0.00 H new ATOM 0 HA THR A 55 -7.135 -0.411 -4.568 1.00 0.00 H new ATOM 0 HB THR A 55 -8.280 1.118 -5.999 1.00 0.00 H new ATOM 0 HG1 THR A 55 -5.721 1.516 -7.274 1.00 0.00 H new ATOM 0 HG21 THR A 55 -7.104 3.222 -5.448 1.00 0.00 H new ATOM 0 HG22 THR A 55 -7.153 2.086 -4.079 1.00 0.00 H new ATOM 0 HG23 THR A 55 -5.656 2.278 -5.022 1.00 0.00 H new ATOM 814 N HIS A 56 -6.683 -1.307 -7.719 1.00 0.00 N ATOM 815 CA HIS A 56 -7.063 -2.284 -8.723 1.00 0.00 C ATOM 816 C HIS A 56 -6.651 -3.675 -8.263 1.00 0.00 C ATOM 817 O HIS A 56 -7.242 -4.678 -8.663 1.00 0.00 O ATOM 818 CB HIS A 56 -6.392 -1.960 -10.057 1.00 0.00 C ATOM 819 CG HIS A 56 -6.924 -2.759 -11.207 1.00 0.00 C ATOM 820 ND1 HIS A 56 -8.129 -2.508 -11.824 1.00 0.00 N ATOM 821 CD2 HIS A 56 -6.388 -3.825 -11.852 1.00 0.00 C ATOM 822 CE1 HIS A 56 -8.285 -3.409 -12.802 1.00 0.00 C ATOM 823 NE2 HIS A 56 -7.255 -4.230 -12.862 1.00 0.00 N ATOM 0 H HIS A 56 -5.950 -0.662 -8.013 1.00 0.00 H new ATOM 0 HA HIS A 56 -8.144 -2.252 -8.858 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.523 -0.899 -10.271 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -5.320 -2.137 -9.967 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -5.440 -4.286 -11.619 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -9.143 -3.457 -13.456 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -7.121 -5.003 -13.514 1.00 0.00 H new ATOM 831 N LEU A 57 -5.627 -3.723 -7.412 1.00 0.00 N ATOM 832 CA LEU A 57 -5.125 -4.982 -6.886 1.00 0.00 C ATOM 833 C LEU A 57 -6.036 -5.522 -5.784 1.00 0.00 C ATOM 834 O LEU A 57 -5.985 -6.707 -5.456 1.00 0.00 O ATOM 835 CB LEU A 57 -3.706 -4.794 -6.346 1.00 0.00 C ATOM 836 CG LEU A 57 -3.043 -6.060 -5.803 1.00 0.00 C ATOM 837 CD1 LEU A 57 -1.551 -6.047 -6.096 1.00 0.00 C ATOM 838 CD2 LEU A 57 -3.295 -6.190 -4.309 1.00 0.00 C ATOM 0 H LEU A 57 -5.130 -2.899 -7.074 1.00 0.00 H new ATOM 0 HA LEU A 57 -5.109 -5.708 -7.699 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -3.082 -4.389 -7.143 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -3.733 -4.048 -5.552 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.482 -6.924 -6.303 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -1.095 -6.955 -5.703 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -1.392 -5.998 -7.173 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -1.095 -5.178 -5.623 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.817 -7.096 -3.937 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -2.881 -5.323 -3.793 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -4.368 -6.244 -4.124 1.00 0.00 H new ATOM 850 N LYS A 58 -6.871 -4.651 -5.215 1.00 0.00 N ATOM 851 CA LYS A 58 -7.784 -5.064 -4.155 1.00 0.00 C ATOM 852 C LYS A 58 -8.978 -5.817 -4.729 1.00 0.00 C ATOM 853 O LYS A 58 -9.417 -6.823 -4.173 1.00 0.00 O ATOM 854 CB LYS A 58 -8.267 -3.851 -3.360 1.00 0.00 C ATOM 855 CG LYS A 58 -7.248 -3.319 -2.375 1.00 0.00 C ATOM 856 CD LYS A 58 -7.856 -2.236 -1.502 1.00 0.00 C ATOM 857 CE LYS A 58 -9.132 -2.709 -0.824 1.00 0.00 C ATOM 858 NZ LYS A 58 -10.346 -2.319 -1.593 1.00 0.00 N ATOM 0 H LYS A 58 -6.932 -3.665 -5.469 1.00 0.00 H new ATOM 0 HA LYS A 58 -7.241 -5.732 -3.486 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -8.535 -3.056 -4.056 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.174 -4.121 -2.819 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -6.881 -4.133 -1.750 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -6.389 -2.919 -2.914 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -7.134 -1.931 -0.745 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -8.071 -1.357 -2.110 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -9.104 -3.793 -0.714 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -9.187 -2.288 0.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -11.183 -2.773 -1.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -10.460 -1.286 -1.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -10.244 -2.626 -2.581 1.00 0.00 H new ATOM 872 N ALA A 59 -9.498 -5.320 -5.845 1.00 0.00 N ATOM 873 CA ALA A 59 -10.642 -5.942 -6.499 1.00 0.00 C ATOM 874 C ALA A 59 -10.226 -7.197 -7.259 1.00 0.00 C ATOM 875 O ALA A 59 -11.037 -8.096 -7.485 1.00 0.00 O ATOM 876 CB ALA A 59 -11.315 -4.954 -7.438 1.00 0.00 C ATOM 0 H ALA A 59 -9.145 -4.487 -6.316 1.00 0.00 H new ATOM 0 HA ALA A 59 -11.354 -6.236 -5.727 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -12.168 -5.433 -7.919 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -11.657 -4.088 -6.871 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -10.603 -4.632 -8.198 1.00 0.00 H new ATOM 882 N LYS A 60 -8.957 -7.253 -7.651 1.00 0.00 N ATOM 883 CA LYS A 60 -8.434 -8.397 -8.387 1.00 0.00 C ATOM 884 C LYS A 60 -8.502 -9.665 -7.541 1.00 0.00 C ATOM 885 O LYS A 60 -8.811 -10.744 -8.047 1.00 0.00 O ATOM 886 CB LYS A 60 -6.990 -8.136 -8.819 1.00 0.00 C ATOM 887 CG LYS A 60 -6.852 -7.763 -10.286 1.00 0.00 C ATOM 888 CD LYS A 60 -5.531 -8.245 -10.861 1.00 0.00 C ATOM 889 CE LYS A 60 -5.313 -7.720 -12.272 1.00 0.00 C ATOM 890 NZ LYS A 60 -6.509 -7.929 -13.133 1.00 0.00 N ATOM 0 H LYS A 60 -8.272 -6.519 -7.471 1.00 0.00 H new ATOM 0 HA LYS A 60 -9.051 -8.539 -9.274 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -6.576 -7.334 -8.208 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -6.394 -9.027 -8.622 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -7.676 -8.197 -10.852 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -6.925 -6.681 -10.396 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -4.713 -7.918 -10.219 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -5.513 -9.335 -10.870 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -5.076 -6.657 -12.231 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -4.453 -8.221 -12.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -6.246 -7.799 -14.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -6.873 -8.893 -12.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -7.246 -7.241 -12.877 1.00 0.00 H new ATOM 904 N GLY A 61 -8.210 -9.527 -6.252 1.00 0.00 N ATOM 905 CA GLY A 61 -8.244 -10.669 -5.358 1.00 0.00 C ATOM 906 C GLY A 61 -6.880 -10.994 -4.780 1.00 0.00 C ATOM 907 O GLY A 61 -6.636 -12.118 -4.342 1.00 0.00 O ATOM 0 H GLY A 61 -7.950 -8.645 -5.811 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -8.942 -10.469 -4.545 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -8.623 -11.537 -5.897 1.00 0.00 H new ATOM 911 N GLU A 62 -5.989 -10.009 -4.781 1.00 0.00 N ATOM 912 CA GLU A 62 -4.642 -10.194 -4.255 1.00 0.00 C ATOM 913 C GLU A 62 -4.611 -9.967 -2.749 1.00 0.00 C ATOM 914 O GLU A 62 -4.493 -10.913 -1.969 1.00 0.00 O ATOM 915 CB GLU A 62 -3.667 -9.241 -4.946 1.00 0.00 C ATOM 916 CG GLU A 62 -3.132 -9.770 -6.267 1.00 0.00 C ATOM 917 CD GLU A 62 -4.237 -10.213 -7.207 1.00 0.00 C ATOM 918 OE1 GLU A 62 -5.007 -11.121 -6.832 1.00 0.00 O ATOM 919 OE2 GLU A 62 -4.331 -9.651 -8.319 1.00 0.00 O ATOM 0 H GLU A 62 -6.176 -9.073 -5.141 1.00 0.00 H new ATOM 0 HA GLU A 62 -4.338 -11.221 -4.456 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -4.166 -8.288 -5.121 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -2.829 -9.044 -4.277 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -2.537 -8.995 -6.751 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -2.465 -10.610 -6.075 1.00 0.00 H new ATOM 926 N ILE A 63 -4.721 -8.706 -2.345 1.00 0.00 N ATOM 927 CA ILE A 63 -4.707 -8.349 -0.930 1.00 0.00 C ATOM 928 C ILE A 63 -5.661 -9.237 -0.135 1.00 0.00 C ATOM 929 O ILE A 63 -6.846 -9.325 -0.453 1.00 0.00 O ATOM 930 CB ILE A 63 -5.110 -6.864 -0.714 1.00 0.00 C ATOM 931 CG1 ILE A 63 -4.009 -5.941 -1.238 1.00 0.00 C ATOM 932 CG2 ILE A 63 -5.401 -6.565 0.763 1.00 0.00 C ATOM 933 CD1 ILE A 63 -4.534 -4.748 -2.006 1.00 0.00 C ATOM 0 H ILE A 63 -4.821 -7.913 -2.978 1.00 0.00 H new ATOM 0 HA ILE A 63 -3.687 -8.497 -0.576 1.00 0.00 H new ATOM 0 HB ILE A 63 -6.028 -6.681 -1.273 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.412 -5.587 -0.397 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -3.343 -6.514 -1.883 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -5.679 -5.517 0.874 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -6.220 -7.196 1.108 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.511 -6.769 1.358 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -3.697 -4.138 -2.347 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -5.107 -5.093 -2.867 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -5.177 -4.152 -1.358 1.00 0.00 H new ATOM 945 N PRO A 64 -5.169 -9.874 0.935 1.00 0.00 N ATOM 946 CA PRO A 64 -6.003 -10.703 1.780 1.00 0.00 C ATOM 947 C PRO A 64 -6.755 -9.827 2.775 1.00 0.00 C ATOM 948 O PRO A 64 -6.313 -8.723 3.091 1.00 0.00 O ATOM 949 CB PRO A 64 -4.992 -11.612 2.466 1.00 0.00 C ATOM 950 CG PRO A 64 -3.763 -10.774 2.592 1.00 0.00 C ATOM 951 CD PRO A 64 -3.780 -9.805 1.434 1.00 0.00 C ATOM 0 HA PRO A 64 -6.768 -11.267 1.247 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -5.351 -11.940 3.442 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -4.802 -12.510 1.878 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -3.753 -10.241 3.543 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -2.867 -11.394 2.565 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -3.520 -8.796 1.753 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -3.064 -10.090 0.663 1.00 0.00 H new ATOM 959 N GLU A 65 -7.901 -10.293 3.236 1.00 0.00 N ATOM 960 CA GLU A 65 -8.715 -9.514 4.161 1.00 0.00 C ATOM 961 C GLU A 65 -7.945 -9.119 5.421 1.00 0.00 C ATOM 962 O GLU A 65 -8.193 -8.059 5.993 1.00 0.00 O ATOM 963 CB GLU A 65 -9.971 -10.279 4.544 1.00 0.00 C ATOM 964 CG GLU A 65 -10.590 -11.062 3.398 1.00 0.00 C ATOM 965 CD GLU A 65 -12.075 -10.795 3.244 1.00 0.00 C ATOM 966 OE1 GLU A 65 -12.839 -11.139 4.171 1.00 0.00 O ATOM 967 OE2 GLU A 65 -12.474 -10.241 2.198 1.00 0.00 O ATOM 0 H GLU A 65 -8.291 -11.202 2.989 1.00 0.00 H new ATOM 0 HA GLU A 65 -8.992 -8.597 3.641 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -9.732 -10.968 5.354 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -10.709 -9.576 4.931 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -10.080 -10.804 2.470 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -10.431 -12.128 3.564 1.00 0.00 H new ATOM 974 N VAL A 66 -7.009 -9.964 5.853 1.00 0.00 N ATOM 975 CA VAL A 66 -6.208 -9.670 7.048 1.00 0.00 C ATOM 976 C VAL A 66 -5.728 -8.217 7.017 1.00 0.00 C ATOM 977 O VAL A 66 -5.699 -7.534 8.042 1.00 0.00 O ATOM 978 CB VAL A 66 -4.997 -10.627 7.155 1.00 0.00 C ATOM 979 CG1 VAL A 66 -4.311 -10.743 5.815 1.00 0.00 C ATOM 980 CG2 VAL A 66 -4.000 -10.178 8.215 1.00 0.00 C ATOM 0 H VAL A 66 -6.786 -10.850 5.400 1.00 0.00 H new ATOM 0 HA VAL A 66 -6.839 -9.820 7.924 1.00 0.00 H new ATOM 0 HB VAL A 66 -5.377 -11.602 7.459 1.00 0.00 H new ATOM 0 HG11 VAL A 66 -3.460 -11.418 5.899 1.00 0.00 H new ATOM 0 HG12 VAL A 66 -5.013 -11.135 5.079 1.00 0.00 H new ATOM 0 HG13 VAL A 66 -3.964 -9.760 5.498 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -3.168 -10.881 8.253 1.00 0.00 H new ATOM 0 HG22 VAL A 66 -3.625 -9.185 7.965 1.00 0.00 H new ATOM 0 HG23 VAL A 66 -4.492 -10.146 9.187 1.00 0.00 H new ATOM 990 N ALA A 67 -5.381 -7.753 5.823 1.00 0.00 N ATOM 991 CA ALA A 67 -4.932 -6.383 5.627 1.00 0.00 C ATOM 992 C ALA A 67 -6.044 -5.411 6.002 1.00 0.00 C ATOM 993 O ALA A 67 -5.837 -4.468 6.765 1.00 0.00 O ATOM 994 CB ALA A 67 -4.518 -6.176 4.178 1.00 0.00 C ATOM 0 H ALA A 67 -5.403 -8.312 4.970 1.00 0.00 H new ATOM 0 HA ALA A 67 -4.072 -6.195 6.269 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -4.183 -5.148 4.039 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -3.705 -6.859 3.931 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -5.368 -6.372 3.525 1.00 0.00 H new ATOM 1000 N PHE A 68 -7.232 -5.661 5.457 1.00 0.00 N ATOM 1001 CA PHE A 68 -8.399 -4.829 5.720 1.00 0.00 C ATOM 1002 C PHE A 68 -9.204 -5.372 6.896 1.00 0.00 C ATOM 1003 O PHE A 68 -10.431 -5.442 6.841 1.00 0.00 O ATOM 1004 CB PHE A 68 -9.280 -4.755 4.472 1.00 0.00 C ATOM 1005 CG PHE A 68 -8.519 -4.426 3.240 1.00 0.00 C ATOM 1006 CD1 PHE A 68 -7.777 -3.269 3.173 1.00 0.00 C ATOM 1007 CD2 PHE A 68 -8.545 -5.274 2.153 1.00 0.00 C ATOM 1008 CE1 PHE A 68 -7.066 -2.955 2.041 1.00 0.00 C ATOM 1009 CE2 PHE A 68 -7.836 -4.972 1.016 1.00 0.00 C ATOM 1010 CZ PHE A 68 -7.093 -3.808 0.955 1.00 0.00 C ATOM 0 H PHE A 68 -7.410 -6.441 4.825 1.00 0.00 H new ATOM 0 HA PHE A 68 -8.054 -3.828 5.977 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -9.786 -5.711 4.335 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -10.054 -4.003 4.625 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -7.754 -2.600 4.021 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -9.127 -6.183 2.196 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -6.488 -2.044 2.000 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -7.859 -5.643 0.170 1.00 0.00 H new ATOM 0 HZ PHE A 68 -6.536 -3.567 0.062 1.00 0.00 H new ATOM 1020 N MET A 69 -8.504 -5.757 7.959 1.00 0.00 N ATOM 1021 CA MET A 69 -9.153 -6.295 9.148 1.00 0.00 C ATOM 1022 C MET A 69 -9.795 -7.647 8.852 1.00 0.00 C ATOM 1023 O MET A 69 -10.561 -7.786 7.898 1.00 0.00 O ATOM 1024 CB MET A 69 -10.211 -5.317 9.664 1.00 0.00 C ATOM 1025 CG MET A 69 -10.288 -5.249 11.180 1.00 0.00 C ATOM 1026 SD MET A 69 -11.774 -6.032 11.836 1.00 0.00 S ATOM 1027 CE MET A 69 -11.349 -6.166 13.570 1.00 0.00 C ATOM 0 H MET A 69 -7.487 -5.706 8.020 1.00 0.00 H new ATOM 0 HA MET A 69 -8.392 -6.434 9.916 1.00 0.00 H new ATOM 0 HB2 MET A 69 -9.995 -4.322 9.274 1.00 0.00 H new ATOM 0 HB3 MET A 69 -11.185 -5.608 9.272 1.00 0.00 H new ATOM 0 HG2 MET A 69 -9.409 -5.732 11.607 1.00 0.00 H new ATOM 0 HG3 MET A 69 -10.263 -4.206 11.495 1.00 0.00 H new ATOM 0 HE1 MET A 69 -12.172 -6.633 14.111 1.00 0.00 H new ATOM 0 HE2 MET A 69 -10.452 -6.775 13.679 1.00 0.00 H new ATOM 0 HE3 MET A 69 -11.164 -5.172 13.977 1.00 0.00 H new ATOM 1037 N LYS A 70 -9.477 -8.640 9.676 1.00 0.00 N ATOM 1038 CA LYS A 70 -10.024 -9.981 9.502 1.00 0.00 C ATOM 1039 C LYS A 70 -11.041 -10.300 10.593 1.00 0.00 C ATOM 1040 O LYS A 70 -10.690 -11.052 11.527 1.00 0.00 O ATOM 1041 CB LYS A 70 -8.899 -11.018 9.519 1.00 0.00 C ATOM 1042 CG LYS A 70 -7.991 -10.911 10.733 1.00 0.00 C ATOM 1043 CD LYS A 70 -6.580 -10.501 10.339 1.00 0.00 C ATOM 1044 CE LYS A 70 -6.461 -8.994 10.184 1.00 0.00 C ATOM 1045 NZ LYS A 70 -6.715 -8.282 11.467 1.00 0.00 N ATOM 1046 OXT LYS A 70 -12.179 -9.795 10.505 1.00 0.00 O ATOM 0 H LYS A 70 -8.844 -8.542 10.470 1.00 0.00 H new ATOM 0 HA LYS A 70 -10.530 -10.018 8.537 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -9.336 -12.016 9.489 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -8.299 -10.906 8.616 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -8.401 -10.182 11.432 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -7.961 -11.869 11.252 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -5.875 -10.847 11.095 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -6.307 -10.987 9.402 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -5.464 -8.744 9.821 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -7.170 -8.649 9.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -7.536 -7.653 11.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -6.907 -8.976 12.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -5.879 -7.719 11.723 1.00 0.00 H new