USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=14 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 29 SER OG : rot 80:sc= -2.41! USER MOD Set 1.2: A 58 LYS NZ :NH3+ -166:sc= 0.273 (180deg=0) USER MOD Set 2.1: A 18 GLN : amide:sc= -6.42! C(o=-17!,f=-24!) USER MOD Set 2.2: A 37 GLN : amide:sc= -5.62! C(o=-17!,f=-13!) USER MOD Set 2.3: A 41 GLN : amide:sc= -4.55 K(o=-17,f=-18!) USER MOD Set 3.1: A 31 MET CE :methyl 175:sc= -11! (180deg=-10.6!) USER MOD Set 3.2: A 39 CYS SG : rot 78:sc= -2.55 USER MOD Set 4.1: A 26 SER OG : rot -68:sc= -0.25 USER MOD Set 4.2: A 27 THR OG1 : rot 180:sc= 0.0235 USER MOD Single : A 15 SER OG : rot 180:sc= -1.54 USER MOD Single : A 19 GLN : amide:sc= -0.152 K(o=-0.15,f=-2!) USER MOD Single : A 21 MET CE :methyl 138:sc= -2.6 (180deg=-3.5!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 GLN : amide:sc= -4.75! K(o=-4.7!,f=-1.8) USER MOD Single : A 32 ASN : amide:sc= -2.26! K(o=-2.3!,f=-1.4) USER MOD Single : A 36 SER OG : rot 94:sc= -3.52! USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -3.29! C(o=-3.3!,f=-6.2!) USER MOD Single : A 44 ASN : amide:sc= -1.67! C(o=-1.7!,f=-2!) USER MOD Single : A 47 TYR OH : rot 85:sc= -2.9! USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= -1.54! USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot -73:sc=-0.00977 USER MOD Single : A 56 HIS : no HD1:sc= -0.338 K(o=-0.34,f=-1.1) USER MOD Single : A 60 LYS NZ :NH3+ -165:sc=-0.00922 (180deg=-0.17) USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 160 N LEU A 14 15.667 0.431 1.582 1.00 0.00 N ATOM 161 CA LEU A 14 14.603 1.320 2.035 1.00 0.00 C ATOM 162 C LEU A 14 15.122 2.289 3.096 1.00 0.00 C ATOM 163 O LEU A 14 16.236 2.140 3.598 1.00 0.00 O ATOM 164 CB LEU A 14 13.429 0.500 2.581 1.00 0.00 C ATOM 165 CG LEU A 14 12.173 1.297 2.952 1.00 0.00 C ATOM 166 CD1 LEU A 14 11.702 2.161 1.790 1.00 0.00 C ATOM 167 CD2 LEU A 14 11.063 0.362 3.385 1.00 0.00 C ATOM 0 HA LEU A 14 14.255 1.906 1.185 1.00 0.00 H new ATOM 0 HB2 LEU A 14 13.155 -0.247 1.836 1.00 0.00 H new ATOM 0 HB3 LEU A 14 13.768 -0.040 3.465 1.00 0.00 H new ATOM 0 HG LEU A 14 12.430 1.955 3.782 1.00 0.00 H new ATOM 0 HD11 LEU A 14 10.810 2.713 2.085 1.00 0.00 H new ATOM 0 HD12 LEU A 14 12.489 2.863 1.516 1.00 0.00 H new ATOM 0 HD13 LEU A 14 11.469 1.526 0.935 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.178 0.943 3.645 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.822 -0.320 2.569 1.00 0.00 H new ATOM 0 HD23 LEU A 14 11.388 -0.212 4.253 1.00 0.00 H new ATOM 179 N SER A 15 14.309 3.287 3.421 1.00 0.00 N ATOM 180 CA SER A 15 14.670 4.297 4.408 1.00 0.00 C ATOM 181 C SER A 15 13.409 4.778 5.114 1.00 0.00 C ATOM 182 O SER A 15 12.355 4.185 4.937 1.00 0.00 O ATOM 183 CB SER A 15 15.384 5.457 3.707 1.00 0.00 C ATOM 184 OG SER A 15 16.558 5.832 4.407 1.00 0.00 O ATOM 0 H SER A 15 13.385 3.419 3.010 1.00 0.00 H new ATOM 0 HA SER A 15 15.346 3.876 5.152 1.00 0.00 H new ATOM 0 HB2 SER A 15 15.641 5.167 2.688 1.00 0.00 H new ATOM 0 HB3 SER A 15 14.711 6.312 3.635 1.00 0.00 H new ATOM 0 HG SER A 15 16.996 6.573 3.938 1.00 0.00 H new ATOM 190 N PRO A 16 13.483 5.845 5.928 1.00 0.00 N ATOM 191 CA PRO A 16 12.309 6.367 6.636 1.00 0.00 C ATOM 192 C PRO A 16 11.113 6.552 5.702 1.00 0.00 C ATOM 193 O PRO A 16 9.965 6.525 6.140 1.00 0.00 O ATOM 194 CB PRO A 16 12.796 7.713 7.173 1.00 0.00 C ATOM 195 CG PRO A 16 14.266 7.533 7.339 1.00 0.00 C ATOM 196 CD PRO A 16 14.700 6.618 6.232 1.00 0.00 C ATOM 0 HA PRO A 16 11.956 5.690 7.414 1.00 0.00 H new ATOM 0 HB2 PRO A 16 12.570 8.523 6.480 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.316 7.961 8.120 1.00 0.00 H new ATOM 0 HG2 PRO A 16 14.785 8.490 7.280 1.00 0.00 H new ATOM 0 HG3 PRO A 16 14.499 7.104 8.313 1.00 0.00 H new ATOM 0 HD2 PRO A 16 15.048 7.176 5.363 1.00 0.00 H new ATOM 0 HD3 PRO A 16 15.519 5.970 6.544 1.00 0.00 H new ATOM 204 N GLU A 17 11.395 6.719 4.409 1.00 0.00 N ATOM 205 CA GLU A 17 10.372 6.886 3.384 1.00 0.00 C ATOM 206 C GLU A 17 9.191 5.957 3.623 1.00 0.00 C ATOM 207 O GLU A 17 8.049 6.264 3.286 1.00 0.00 O ATOM 208 CB GLU A 17 11.050 6.613 2.020 1.00 0.00 C ATOM 209 CG GLU A 17 10.449 5.504 1.129 1.00 0.00 C ATOM 210 CD GLU A 17 10.532 5.844 -0.346 1.00 0.00 C ATOM 211 OE1 GLU A 17 10.024 6.916 -0.737 1.00 0.00 O ATOM 212 OE2 GLU A 17 11.106 5.039 -1.108 1.00 0.00 O ATOM 0 H GLU A 17 12.347 6.742 4.044 1.00 0.00 H new ATOM 0 HA GLU A 17 9.964 7.897 3.408 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.043 7.542 1.450 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.094 6.363 2.208 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.975 4.567 1.314 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.407 5.344 1.405 1.00 0.00 H new ATOM 219 N GLN A 18 9.503 4.810 4.171 1.00 0.00 N ATOM 220 CA GLN A 18 8.533 3.786 4.437 1.00 0.00 C ATOM 221 C GLN A 18 7.444 4.262 5.356 1.00 0.00 C ATOM 222 O GLN A 18 6.291 4.327 4.985 1.00 0.00 O ATOM 223 CB GLN A 18 9.235 2.587 5.059 1.00 0.00 C ATOM 224 CG GLN A 18 8.482 1.301 4.871 1.00 0.00 C ATOM 225 CD GLN A 18 8.785 0.257 5.935 1.00 0.00 C ATOM 226 OE1 GLN A 18 7.950 -0.599 6.228 1.00 0.00 O ATOM 227 NE2 GLN A 18 9.976 0.319 6.529 1.00 0.00 N ATOM 0 H GLN A 18 10.453 4.561 4.448 1.00 0.00 H new ATOM 0 HA GLN A 18 8.066 3.511 3.491 1.00 0.00 H new ATOM 0 HB2 GLN A 18 10.228 2.487 4.621 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.374 2.767 6.125 1.00 0.00 H new ATOM 0 HG2 GLN A 18 7.413 1.512 4.875 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.722 0.889 3.891 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.643 1.042 6.260 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.221 -0.357 7.252 1.00 0.00 H new ATOM 236 N GLN A 19 7.813 4.566 6.564 1.00 0.00 N ATOM 237 CA GLN A 19 6.832 5.007 7.540 1.00 0.00 C ATOM 238 C GLN A 19 6.262 6.365 7.170 1.00 0.00 C ATOM 239 O GLN A 19 5.171 6.726 7.612 1.00 0.00 O ATOM 240 CB GLN A 19 7.433 5.038 8.947 1.00 0.00 C ATOM 241 CG GLN A 19 6.695 4.156 9.941 1.00 0.00 C ATOM 242 CD GLN A 19 5.470 4.835 10.525 1.00 0.00 C ATOM 243 OE1 GLN A 19 5.178 5.989 10.213 1.00 0.00 O ATOM 244 NE2 GLN A 19 4.746 4.117 11.376 1.00 0.00 N ATOM 0 H GLN A 19 8.773 4.521 6.906 1.00 0.00 H new ATOM 0 HA GLN A 19 6.014 4.286 7.536 1.00 0.00 H new ATOM 0 HB2 GLN A 19 8.475 4.721 8.896 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.430 6.065 9.312 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.393 3.232 9.447 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.373 3.879 10.749 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.026 3.163 11.606 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.910 4.519 11.800 1.00 0.00 H new ATOM 253 N GLU A 20 6.976 7.107 6.335 1.00 0.00 N ATOM 254 CA GLU A 20 6.488 8.398 5.901 1.00 0.00 C ATOM 255 C GLU A 20 5.239 8.186 5.065 1.00 0.00 C ATOM 256 O GLU A 20 4.316 9.000 5.075 1.00 0.00 O ATOM 257 CB GLU A 20 7.556 9.136 5.088 1.00 0.00 C ATOM 258 CG GLU A 20 8.659 9.739 5.941 1.00 0.00 C ATOM 259 CD GLU A 20 8.222 11.004 6.652 1.00 0.00 C ATOM 260 OE1 GLU A 20 7.008 11.149 6.911 1.00 0.00 O ATOM 261 OE2 GLU A 20 9.092 11.849 6.951 1.00 0.00 O ATOM 0 H GLU A 20 7.882 6.838 5.952 1.00 0.00 H new ATOM 0 HA GLU A 20 6.252 9.011 6.771 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.999 8.444 4.372 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.079 9.929 4.512 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.984 9.006 6.679 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.520 9.960 5.311 1.00 0.00 H new ATOM 268 N MET A 21 5.232 7.079 4.325 1.00 0.00 N ATOM 269 CA MET A 21 4.125 6.736 3.461 1.00 0.00 C ATOM 270 C MET A 21 3.195 5.706 4.087 1.00 0.00 C ATOM 271 O MET A 21 2.052 6.012 4.388 1.00 0.00 O ATOM 272 CB MET A 21 4.715 6.189 2.181 1.00 0.00 C ATOM 273 CG MET A 21 5.667 7.162 1.517 1.00 0.00 C ATOM 274 SD MET A 21 4.966 8.791 1.187 1.00 0.00 S ATOM 275 CE MET A 21 5.792 9.210 -0.345 1.00 0.00 C ATOM 0 H MET A 21 5.995 6.402 4.313 1.00 0.00 H new ATOM 0 HA MET A 21 3.520 7.625 3.281 1.00 0.00 H new ATOM 0 HB2 MET A 21 5.243 5.260 2.396 1.00 0.00 H new ATOM 0 HB3 MET A 21 3.909 5.945 1.489 1.00 0.00 H new ATOM 0 HG2 MET A 21 6.545 7.281 2.151 1.00 0.00 H new ATOM 0 HG3 MET A 21 6.009 6.731 0.576 1.00 0.00 H new ATOM 0 HE1 MET A 21 5.079 9.671 -1.028 1.00 0.00 H new ATOM 0 HE2 MET A 21 6.604 9.909 -0.142 1.00 0.00 H new ATOM 0 HE3 MET A 21 6.197 8.306 -0.799 1.00 0.00 H new ATOM 285 N LEU A 22 3.702 4.484 4.249 1.00 0.00 N ATOM 286 CA LEU A 22 2.954 3.349 4.806 1.00 0.00 C ATOM 287 C LEU A 22 1.828 3.771 5.747 1.00 0.00 C ATOM 288 O LEU A 22 0.741 3.200 5.711 1.00 0.00 O ATOM 289 CB LEU A 22 3.912 2.413 5.546 1.00 0.00 C ATOM 290 CG LEU A 22 4.365 1.188 4.751 1.00 0.00 C ATOM 291 CD1 LEU A 22 5.375 0.378 5.548 1.00 0.00 C ATOM 292 CD2 LEU A 22 3.169 0.330 4.374 1.00 0.00 C ATOM 0 H LEU A 22 4.661 4.247 3.993 1.00 0.00 H new ATOM 0 HA LEU A 22 2.489 2.838 3.963 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.794 2.981 5.842 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.429 2.074 6.462 1.00 0.00 H new ATOM 0 HG LEU A 22 4.847 1.529 3.835 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.686 -0.490 4.966 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.245 0.997 5.769 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.920 0.045 6.481 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.508 -0.538 3.808 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.660 -0.002 5.279 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.480 0.914 3.764 1.00 0.00 H new ATOM 304 N GLN A 23 2.089 4.764 6.587 1.00 0.00 N ATOM 305 CA GLN A 23 1.077 5.233 7.522 1.00 0.00 C ATOM 306 C GLN A 23 -0.083 5.876 6.775 1.00 0.00 C ATOM 307 O GLN A 23 -1.231 5.450 6.903 1.00 0.00 O ATOM 308 CB GLN A 23 1.671 6.233 8.515 1.00 0.00 C ATOM 309 CG GLN A 23 0.625 6.884 9.408 1.00 0.00 C ATOM 310 CD GLN A 23 0.822 6.555 10.874 1.00 0.00 C ATOM 311 OE1 GLN A 23 0.418 5.491 11.344 1.00 0.00 O ATOM 312 NE2 GLN A 23 1.449 7.469 11.607 1.00 0.00 N ATOM 0 H GLN A 23 2.982 5.255 6.640 1.00 0.00 H new ATOM 0 HA GLN A 23 0.709 4.370 8.076 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.405 5.723 9.139 1.00 0.00 H new ATOM 0 HB3 GLN A 23 2.203 7.009 7.965 1.00 0.00 H new ATOM 0 HG2 GLN A 23 0.661 7.965 9.274 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -0.367 6.557 9.097 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.767 8.337 11.177 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.612 7.302 12.600 1.00 0.00 H new ATOM 321 N ALA A 24 0.222 6.908 5.997 1.00 0.00 N ATOM 322 CA ALA A 24 -0.800 7.608 5.235 1.00 0.00 C ATOM 323 C ALA A 24 -1.246 6.804 4.010 1.00 0.00 C ATOM 324 O ALA A 24 -2.155 7.217 3.293 1.00 0.00 O ATOM 325 CB ALA A 24 -0.289 8.979 4.823 1.00 0.00 C ATOM 0 H ALA A 24 1.166 7.276 5.879 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.674 7.730 5.874 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.059 9.498 4.253 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.044 9.559 5.713 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.603 8.865 4.207 1.00 0.00 H new ATOM 331 N PHE A 25 -0.614 5.652 3.778 1.00 0.00 N ATOM 332 CA PHE A 25 -0.958 4.802 2.651 1.00 0.00 C ATOM 333 C PHE A 25 -1.905 3.694 3.094 1.00 0.00 C ATOM 334 O PHE A 25 -2.679 3.168 2.298 1.00 0.00 O ATOM 335 CB PHE A 25 0.310 4.199 2.045 1.00 0.00 C ATOM 336 CG PHE A 25 0.073 3.369 0.813 1.00 0.00 C ATOM 337 CD1 PHE A 25 -0.628 2.173 0.882 1.00 0.00 C ATOM 338 CD2 PHE A 25 0.564 3.777 -0.415 1.00 0.00 C ATOM 339 CE1 PHE A 25 -0.832 1.407 -0.249 1.00 0.00 C ATOM 340 CE2 PHE A 25 0.363 3.012 -1.547 1.00 0.00 C ATOM 341 CZ PHE A 25 -0.336 1.827 -1.462 1.00 0.00 C ATOM 0 H PHE A 25 0.141 5.291 4.361 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.459 5.407 1.895 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.000 5.006 1.798 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.799 3.580 2.797 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.019 1.837 1.831 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.111 4.705 -0.489 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.380 0.479 -0.181 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.753 3.342 -2.498 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.494 1.228 -2.347 1.00 0.00 H new ATOM 351 N SER A 26 -1.838 3.342 4.375 1.00 0.00 N ATOM 352 CA SER A 26 -2.693 2.299 4.923 1.00 0.00 C ATOM 353 C SER A 26 -4.150 2.733 4.867 1.00 0.00 C ATOM 354 O SER A 26 -5.033 1.945 4.528 1.00 0.00 O ATOM 355 CB SER A 26 -2.293 1.984 6.365 1.00 0.00 C ATOM 356 OG SER A 26 -2.663 3.036 7.239 1.00 0.00 O ATOM 0 H SER A 26 -1.201 3.764 5.050 1.00 0.00 H new ATOM 0 HA SER A 26 -2.570 1.397 4.323 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.770 1.057 6.684 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.216 1.823 6.420 1.00 0.00 H new ATOM 0 HG SER A 26 -2.115 3.826 7.050 1.00 0.00 H new ATOM 362 N THR A 27 -4.392 3.998 5.196 1.00 0.00 N ATOM 363 CA THR A 27 -5.743 4.546 5.177 1.00 0.00 C ATOM 364 C THR A 27 -6.260 4.725 3.745 1.00 0.00 C ATOM 365 O THR A 27 -7.419 5.084 3.542 1.00 0.00 O ATOM 366 CB THR A 27 -5.778 5.888 5.910 1.00 0.00 C ATOM 367 OG1 THR A 27 -4.830 5.910 6.962 1.00 0.00 O ATOM 368 CG2 THR A 27 -7.132 6.210 6.506 1.00 0.00 C ATOM 0 H THR A 27 -3.671 4.662 5.479 1.00 0.00 H new ATOM 0 HA THR A 27 -6.394 3.835 5.685 1.00 0.00 H new ATOM 0 HB THR A 27 -5.545 6.636 5.152 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.867 6.777 7.417 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.087 7.175 7.011 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.878 6.250 5.713 1.00 0.00 H new ATOM 0 HG23 THR A 27 -7.407 5.437 7.224 1.00 0.00 H new ATOM 376 N GLN A 28 -5.401 4.476 2.751 1.00 0.00 N ATOM 377 CA GLN A 28 -5.790 4.618 1.348 1.00 0.00 C ATOM 378 C GLN A 28 -7.141 3.959 1.081 1.00 0.00 C ATOM 379 O GLN A 28 -8.183 4.593 1.239 1.00 0.00 O ATOM 380 CB GLN A 28 -4.719 4.012 0.426 1.00 0.00 C ATOM 381 CG GLN A 28 -3.535 4.923 0.084 1.00 0.00 C ATOM 382 CD GLN A 28 -3.787 6.406 0.311 1.00 0.00 C ATOM 383 OE1 GLN A 28 -3.842 7.189 -0.638 1.00 0.00 O ATOM 384 NE2 GLN A 28 -3.942 6.796 1.569 1.00 0.00 N ATOM 0 H GLN A 28 -4.436 4.177 2.893 1.00 0.00 H new ATOM 0 HA GLN A 28 -5.879 5.683 1.135 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.332 3.108 0.896 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -5.199 3.708 -0.504 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.676 4.619 0.682 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.266 4.770 -0.961 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.889 6.113 2.325 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -4.114 7.779 1.781 1.00 0.00 H new ATOM 393 N SER A 29 -7.131 2.685 0.685 1.00 0.00 N ATOM 394 CA SER A 29 -8.376 1.986 0.422 1.00 0.00 C ATOM 395 C SER A 29 -8.862 1.241 1.665 1.00 0.00 C ATOM 396 O SER A 29 -9.871 0.538 1.618 1.00 0.00 O ATOM 397 CB SER A 29 -8.235 1.013 -0.747 1.00 0.00 C ATOM 398 OG SER A 29 -9.433 0.955 -1.502 1.00 0.00 O ATOM 0 H SER A 29 -6.287 2.130 0.543 1.00 0.00 H new ATOM 0 HA SER A 29 -9.117 2.739 0.154 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.411 1.325 -1.388 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.988 0.020 -0.371 1.00 0.00 H new ATOM 0 HG SER A 29 -9.478 1.727 -2.104 1.00 0.00 H new ATOM 404 N GLY A 30 -8.138 1.393 2.776 1.00 0.00 N ATOM 405 CA GLY A 30 -8.513 0.724 4.003 1.00 0.00 C ATOM 406 C GLY A 30 -7.585 -0.426 4.350 1.00 0.00 C ATOM 407 O GLY A 30 -7.889 -1.224 5.236 1.00 0.00 O ATOM 0 H GLY A 30 -7.299 1.969 2.842 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.512 1.445 4.820 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.532 0.348 3.910 1.00 0.00 H new ATOM 411 N MET A 31 -6.453 -0.519 3.653 1.00 0.00 N ATOM 412 CA MET A 31 -5.493 -1.592 3.902 1.00 0.00 C ATOM 413 C MET A 31 -4.788 -1.404 5.243 1.00 0.00 C ATOM 414 O MET A 31 -4.934 -0.369 5.894 1.00 0.00 O ATOM 415 CB MET A 31 -4.461 -1.654 2.775 1.00 0.00 C ATOM 416 CG MET A 31 -3.919 -3.053 2.521 1.00 0.00 C ATOM 417 SD MET A 31 -3.093 -3.202 0.925 1.00 0.00 S ATOM 418 CE MET A 31 -2.309 -1.597 0.805 1.00 0.00 C ATOM 0 H MET A 31 -6.180 0.131 2.916 1.00 0.00 H new ATOM 0 HA MET A 31 -6.045 -2.532 3.935 1.00 0.00 H new ATOM 0 HB2 MET A 31 -4.914 -1.277 1.858 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.631 -0.990 3.017 1.00 0.00 H new ATOM 0 HG2 MET A 31 -3.219 -3.316 3.314 1.00 0.00 H new ATOM 0 HG3 MET A 31 -4.739 -3.770 2.569 1.00 0.00 H new ATOM 0 HE1 MET A 31 -1.684 -1.563 -0.088 1.00 0.00 H new ATOM 0 HE2 MET A 31 -3.073 -0.822 0.743 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.691 -1.427 1.687 1.00 0.00 H new ATOM 428 N ASN A 32 -4.023 -2.415 5.648 1.00 0.00 N ATOM 429 CA ASN A 32 -3.291 -2.369 6.910 1.00 0.00 C ATOM 430 C ASN A 32 -2.032 -1.520 6.782 1.00 0.00 C ATOM 431 O ASN A 32 -1.889 -0.742 5.839 1.00 0.00 O ATOM 432 CB ASN A 32 -2.929 -3.771 7.349 1.00 0.00 C ATOM 433 CG ASN A 32 -3.543 -4.158 8.668 1.00 0.00 C ATOM 434 OD1 ASN A 32 -3.717 -3.334 9.566 1.00 0.00 O ATOM 435 ND2 ASN A 32 -3.872 -5.429 8.777 1.00 0.00 N ATOM 0 H ASN A 32 -3.894 -3.277 5.119 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.935 -1.911 7.661 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.251 -4.478 6.585 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -1.845 -3.853 7.423 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.294 -5.774 9.639 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.705 -6.068 7.999 1.00 0.00 H new ATOM 442 N LEU A 33 -1.117 -1.678 7.733 1.00 0.00 N ATOM 443 CA LEU A 33 0.133 -0.929 7.720 1.00 0.00 C ATOM 444 C LEU A 33 1.319 -1.824 7.352 1.00 0.00 C ATOM 445 O LEU A 33 2.471 -1.400 7.437 1.00 0.00 O ATOM 446 CB LEU A 33 0.375 -0.282 9.086 1.00 0.00 C ATOM 447 CG LEU A 33 0.584 1.233 9.057 1.00 0.00 C ATOM 448 CD1 LEU A 33 1.578 1.614 7.971 1.00 0.00 C ATOM 449 CD2 LEU A 33 -0.742 1.949 8.844 1.00 0.00 C ATOM 0 H LEU A 33 -1.218 -2.317 8.521 1.00 0.00 H new ATOM 0 HA LEU A 33 0.047 -0.152 6.960 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.475 -0.504 9.732 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.251 -0.746 9.541 1.00 0.00 H new ATOM 0 HG LEU A 33 0.992 1.543 10.019 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.714 2.695 7.965 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.534 1.129 8.167 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.199 1.291 7.001 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.575 3.026 8.826 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.178 1.633 7.896 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.424 1.701 9.657 1.00 0.00 H new ATOM 461 N GLU A 34 1.037 -3.064 6.947 1.00 0.00 N ATOM 462 CA GLU A 34 2.096 -4.000 6.577 1.00 0.00 C ATOM 463 C GLU A 34 1.942 -4.484 5.138 1.00 0.00 C ATOM 464 O GLU A 34 2.930 -4.810 4.481 1.00 0.00 O ATOM 465 CB GLU A 34 2.109 -5.194 7.533 1.00 0.00 C ATOM 466 CG GLU A 34 2.052 -4.799 9.000 1.00 0.00 C ATOM 467 CD GLU A 34 3.291 -5.221 9.765 1.00 0.00 C ATOM 468 OE1 GLU A 34 4.404 -5.067 9.223 1.00 0.00 O ATOM 469 OE2 GLU A 34 3.146 -5.706 10.907 1.00 0.00 O ATOM 0 H GLU A 34 0.092 -3.439 6.868 1.00 0.00 H new ATOM 0 HA GLU A 34 3.045 -3.469 6.652 1.00 0.00 H new ATOM 0 HB2 GLU A 34 1.261 -5.840 7.306 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.012 -5.780 7.358 1.00 0.00 H new ATOM 0 HG2 GLU A 34 1.932 -3.718 9.077 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.173 -5.251 9.460 1.00 0.00 H new ATOM 476 N TRP A 35 0.708 -4.517 4.642 1.00 0.00 N ATOM 477 CA TRP A 35 0.465 -4.947 3.270 1.00 0.00 C ATOM 478 C TRP A 35 0.673 -3.776 2.319 1.00 0.00 C ATOM 479 O TRP A 35 1.010 -3.960 1.150 1.00 0.00 O ATOM 480 CB TRP A 35 -0.945 -5.523 3.110 1.00 0.00 C ATOM 481 CG TRP A 35 -1.379 -6.370 4.259 1.00 0.00 C ATOM 482 CD1 TRP A 35 -1.696 -5.973 5.519 1.00 0.00 C ATOM 483 CD2 TRP A 35 -1.544 -7.771 4.234 1.00 0.00 C ATOM 484 NE1 TRP A 35 -2.056 -7.051 6.279 1.00 0.00 N ATOM 485 CE2 TRP A 35 -1.963 -8.175 5.508 1.00 0.00 C ATOM 486 CE3 TRP A 35 -1.375 -8.713 3.244 1.00 0.00 C ATOM 487 CZ2 TRP A 35 -2.213 -9.503 5.816 1.00 0.00 C ATOM 488 CZ3 TRP A 35 -1.626 -10.039 3.545 1.00 0.00 C ATOM 489 CH2 TRP A 35 -2.039 -10.423 4.822 1.00 0.00 C ATOM 0 H TRP A 35 -0.129 -4.255 5.163 1.00 0.00 H new ATOM 0 HA TRP A 35 1.175 -5.738 3.026 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -1.652 -4.702 2.987 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -0.984 -6.117 2.197 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -1.668 -4.952 5.870 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -2.345 -7.021 7.257 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -1.054 -8.423 2.255 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -2.533 -9.799 6.804 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -1.500 -10.790 2.779 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -2.224 -11.467 5.028 1.00 0.00 H new ATOM 500 N SER A 36 0.487 -2.569 2.844 1.00 0.00 N ATOM 501 CA SER A 36 0.671 -1.357 2.064 1.00 0.00 C ATOM 502 C SER A 36 2.144 -1.187 1.697 1.00 0.00 C ATOM 503 O SER A 36 2.475 -0.575 0.682 1.00 0.00 O ATOM 504 CB SER A 36 0.165 -0.150 2.861 1.00 0.00 C ATOM 505 OG SER A 36 0.977 0.994 2.652 1.00 0.00 O ATOM 0 H SER A 36 0.208 -2.407 3.812 1.00 0.00 H new ATOM 0 HA SER A 36 0.097 -1.430 1.140 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.861 0.074 2.570 1.00 0.00 H new ATOM 0 HB3 SER A 36 0.149 -0.396 3.923 1.00 0.00 H new ATOM 0 HG SER A 36 0.596 1.538 1.932 1.00 0.00 H new ATOM 511 N GLN A 37 3.024 -1.738 2.533 1.00 0.00 N ATOM 512 CA GLN A 37 4.461 -1.655 2.297 1.00 0.00 C ATOM 513 C GLN A 37 4.823 -2.261 0.945 1.00 0.00 C ATOM 514 O GLN A 37 5.530 -1.644 0.149 1.00 0.00 O ATOM 515 CB GLN A 37 5.226 -2.371 3.415 1.00 0.00 C ATOM 516 CG GLN A 37 6.714 -2.527 3.137 1.00 0.00 C ATOM 517 CD GLN A 37 7.552 -2.508 4.399 1.00 0.00 C ATOM 518 OE1 GLN A 37 7.106 -2.942 5.461 1.00 0.00 O ATOM 519 NE2 GLN A 37 8.774 -2.001 4.289 1.00 0.00 N ATOM 0 H GLN A 37 2.765 -2.246 3.379 1.00 0.00 H new ATOM 0 HA GLN A 37 4.745 -0.603 2.291 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.095 -1.817 4.345 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.789 -3.358 3.568 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.884 -3.465 2.608 1.00 0.00 H new ATOM 0 HG3 GLN A 37 7.042 -1.724 2.477 1.00 0.00 H new ATOM 0 HE21 GLN A 37 9.102 -1.653 3.388 1.00 0.00 H new ATOM 0 HE22 GLN A 37 9.384 -1.960 5.105 1.00 0.00 H new ATOM 528 N LYS A 38 4.334 -3.471 0.691 1.00 0.00 N ATOM 529 CA LYS A 38 4.611 -4.148 -0.572 1.00 0.00 C ATOM 530 C LYS A 38 4.038 -3.356 -1.739 1.00 0.00 C ATOM 531 O LYS A 38 4.539 -3.429 -2.860 1.00 0.00 O ATOM 532 CB LYS A 38 4.030 -5.564 -0.560 1.00 0.00 C ATOM 533 CG LYS A 38 4.799 -6.529 0.327 1.00 0.00 C ATOM 534 CD LYS A 38 3.943 -7.719 0.728 1.00 0.00 C ATOM 535 CE LYS A 38 3.699 -8.652 -0.447 1.00 0.00 C ATOM 536 NZ LYS A 38 2.346 -9.269 -0.396 1.00 0.00 N ATOM 0 H LYS A 38 3.748 -4.000 1.337 1.00 0.00 H new ATOM 0 HA LYS A 38 5.692 -4.215 -0.694 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.994 -5.520 -0.223 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.017 -5.951 -1.579 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.687 -6.879 -0.199 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.142 -6.008 1.221 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.434 -8.267 1.533 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.988 -7.367 1.118 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.810 -8.098 -1.379 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.456 -9.437 -0.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.220 -9.898 -1.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.248 -9.819 0.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.623 -8.522 -0.419 1.00 0.00 H new ATOM 550 N CYS A 39 2.988 -2.594 -1.462 1.00 0.00 N ATOM 551 CA CYS A 39 2.346 -1.776 -2.480 1.00 0.00 C ATOM 552 C CYS A 39 3.179 -0.536 -2.775 1.00 0.00 C ATOM 553 O CYS A 39 3.123 0.020 -3.871 1.00 0.00 O ATOM 554 CB CYS A 39 0.948 -1.371 -2.017 1.00 0.00 C ATOM 555 SG CYS A 39 -0.205 -2.758 -1.881 1.00 0.00 S ATOM 0 H CYS A 39 2.562 -2.526 -0.538 1.00 0.00 H new ATOM 0 HA CYS A 39 2.263 -2.362 -3.396 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.025 -0.878 -1.048 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.542 -0.640 -2.716 1.00 0.00 H new ATOM 0 HG CYS A 39 0.035 -3.416 -0.786 1.00 0.00 H new ATOM 561 N LEU A 40 3.954 -0.108 -1.782 1.00 0.00 N ATOM 562 CA LEU A 40 4.805 1.065 -1.926 1.00 0.00 C ATOM 563 C LEU A 40 6.256 0.684 -2.155 1.00 0.00 C ATOM 564 O LEU A 40 7.150 1.513 -2.023 1.00 0.00 O ATOM 565 CB LEU A 40 4.717 1.928 -0.683 1.00 0.00 C ATOM 566 CG LEU A 40 3.389 2.636 -0.487 1.00 0.00 C ATOM 567 CD1 LEU A 40 2.958 2.532 0.944 1.00 0.00 C ATOM 568 CD2 LEU A 40 3.508 4.084 -0.891 1.00 0.00 C ATOM 0 H LEU A 40 4.009 -0.558 -0.868 1.00 0.00 H new ATOM 0 HA LEU A 40 4.450 1.617 -2.796 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.911 1.304 0.189 1.00 0.00 H new ATOM 0 HB3 LEU A 40 5.509 2.676 -0.722 1.00 0.00 H new ATOM 0 HG LEU A 40 2.638 2.158 -1.116 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.004 3.043 1.075 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.847 1.482 1.215 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.708 2.995 1.585 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.549 4.582 -0.746 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.266 4.572 -0.278 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.794 4.146 -1.941 1.00 0.00 H new ATOM 580 N GLN A 41 6.495 -0.568 -2.490 1.00 0.00 N ATOM 581 CA GLN A 41 7.852 -1.030 -2.735 1.00 0.00 C ATOM 582 C GLN A 41 8.032 -1.408 -4.202 1.00 0.00 C ATOM 583 O GLN A 41 9.143 -1.370 -4.731 1.00 0.00 O ATOM 584 CB GLN A 41 8.192 -2.213 -1.826 1.00 0.00 C ATOM 585 CG GLN A 41 8.412 -1.819 -0.375 1.00 0.00 C ATOM 586 CD GLN A 41 8.373 -3.008 0.564 1.00 0.00 C ATOM 587 OE1 GLN A 41 7.561 -3.918 0.399 1.00 0.00 O ATOM 588 NE2 GLN A 41 9.253 -3.007 1.559 1.00 0.00 N ATOM 0 H GLN A 41 5.775 -1.282 -2.599 1.00 0.00 H new ATOM 0 HA GLN A 41 8.539 -0.216 -2.504 1.00 0.00 H new ATOM 0 HB2 GLN A 41 7.385 -2.944 -1.877 1.00 0.00 H new ATOM 0 HB3 GLN A 41 9.090 -2.703 -2.201 1.00 0.00 H new ATOM 0 HG2 GLN A 41 9.375 -1.318 -0.281 1.00 0.00 H new ATOM 0 HG3 GLN A 41 7.648 -1.101 -0.078 1.00 0.00 H new ATOM 0 HE21 GLN A 41 9.909 -2.232 1.659 1.00 0.00 H new ATOM 0 HE22 GLN A 41 9.273 -3.781 2.223 1.00 0.00 H new ATOM 597 N ASP A 42 6.928 -1.756 -4.858 1.00 0.00 N ATOM 598 CA ASP A 42 6.959 -2.120 -6.269 1.00 0.00 C ATOM 599 C ASP A 42 6.879 -0.867 -7.135 1.00 0.00 C ATOM 600 O ASP A 42 7.375 -0.841 -8.261 1.00 0.00 O ATOM 601 CB ASP A 42 5.799 -3.058 -6.603 1.00 0.00 C ATOM 602 CG ASP A 42 6.173 -4.519 -6.450 1.00 0.00 C ATOM 603 OD1 ASP A 42 7.056 -4.822 -5.620 1.00 0.00 O ATOM 604 OD2 ASP A 42 5.585 -5.361 -7.161 1.00 0.00 O ATOM 0 H ASP A 42 6.001 -1.793 -4.434 1.00 0.00 H new ATOM 0 HA ASP A 42 7.897 -2.636 -6.474 1.00 0.00 H new ATOM 0 HB2 ASP A 42 4.954 -2.832 -5.952 1.00 0.00 H new ATOM 0 HB3 ASP A 42 5.471 -2.875 -7.626 1.00 0.00 H new ATOM 609 N ASN A 43 6.250 0.173 -6.592 1.00 0.00 N ATOM 610 CA ASN A 43 6.099 1.438 -7.300 1.00 0.00 C ATOM 611 C ASN A 43 7.160 2.453 -6.865 1.00 0.00 C ATOM 612 O ASN A 43 7.300 3.512 -7.480 1.00 0.00 O ATOM 613 CB ASN A 43 4.698 2.001 -7.071 1.00 0.00 C ATOM 614 CG ASN A 43 3.627 1.139 -7.711 1.00 0.00 C ATOM 615 OD1 ASN A 43 2.956 1.559 -8.654 1.00 0.00 O ATOM 616 ND2 ASN A 43 3.460 -0.076 -7.197 1.00 0.00 N ATOM 0 H ASN A 43 5.836 0.162 -5.660 1.00 0.00 H new ATOM 0 HA ASN A 43 6.239 1.249 -8.364 1.00 0.00 H new ATOM 0 HB2 ASN A 43 4.509 2.078 -6.000 1.00 0.00 H new ATOM 0 HB3 ASN A 43 4.642 3.010 -7.478 1.00 0.00 H new ATOM 0 HD21 ASN A 43 2.753 -0.701 -7.585 1.00 0.00 H new ATOM 0 HD22 ASN A 43 4.039 -0.383 -6.415 1.00 0.00 H new ATOM 623 N ASN A 44 7.920 2.116 -5.817 1.00 0.00 N ATOM 624 CA ASN A 44 8.988 2.981 -5.309 1.00 0.00 C ATOM 625 C ASN A 44 8.472 4.055 -4.353 1.00 0.00 C ATOM 626 O ASN A 44 9.040 5.144 -4.279 1.00 0.00 O ATOM 627 CB ASN A 44 9.758 3.645 -6.458 1.00 0.00 C ATOM 628 CG ASN A 44 9.967 2.708 -7.632 1.00 0.00 C ATOM 629 OD1 ASN A 44 9.623 3.033 -8.768 1.00 0.00 O ATOM 630 ND2 ASN A 44 10.533 1.537 -7.363 1.00 0.00 N ATOM 0 H ASN A 44 7.813 1.243 -5.301 1.00 0.00 H new ATOM 0 HA ASN A 44 9.661 2.331 -4.749 1.00 0.00 H new ATOM 0 HB2 ASN A 44 9.214 4.528 -6.794 1.00 0.00 H new ATOM 0 HB3 ASN A 44 10.726 3.987 -6.093 1.00 0.00 H new ATOM 0 HD21 ASN A 44 10.698 0.866 -8.113 1.00 0.00 H new ATOM 0 HD22 ASN A 44 10.803 1.309 -6.406 1.00 0.00 H new ATOM 637 N TRP A 45 7.422 3.746 -3.593 1.00 0.00 N ATOM 638 CA TRP A 45 6.892 4.695 -2.629 1.00 0.00 C ATOM 639 C TRP A 45 6.432 5.994 -3.270 1.00 0.00 C ATOM 640 O TRP A 45 6.464 7.048 -2.633 1.00 0.00 O ATOM 641 CB TRP A 45 7.947 4.969 -1.560 1.00 0.00 C ATOM 642 CG TRP A 45 8.332 3.714 -0.860 1.00 0.00 C ATOM 643 CD1 TRP A 45 9.310 2.835 -1.225 1.00 0.00 C ATOM 644 CD2 TRP A 45 7.711 3.166 0.301 1.00 0.00 C ATOM 645 NE1 TRP A 45 9.318 1.768 -0.366 1.00 0.00 N ATOM 646 CE2 TRP A 45 8.350 1.956 0.578 1.00 0.00 C ATOM 647 CE3 TRP A 45 6.673 3.579 1.134 1.00 0.00 C ATOM 648 CZ2 TRP A 45 7.983 1.162 1.643 1.00 0.00 C ATOM 649 CZ3 TRP A 45 6.309 2.786 2.192 1.00 0.00 C ATOM 650 CH2 TRP A 45 6.962 1.592 2.438 1.00 0.00 C ATOM 0 H TRP A 45 6.929 2.854 -3.629 1.00 0.00 H new ATOM 0 HA TRP A 45 6.007 4.247 -2.177 1.00 0.00 H new ATOM 0 HB2 TRP A 45 8.827 5.419 -2.019 1.00 0.00 H new ATOM 0 HB3 TRP A 45 7.561 5.689 -0.838 1.00 0.00 H new ATOM 0 HD1 TRP A 45 9.977 2.962 -2.065 1.00 0.00 H new ATOM 0 HE1 TRP A 45 9.944 0.965 -0.422 1.00 0.00 H new ATOM 0 HE3 TRP A 45 6.162 4.512 0.949 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 8.488 0.228 1.842 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 5.503 3.097 2.840 1.00 0.00 H new ATOM 0 HH2 TRP A 45 6.656 0.987 3.279 1.00 0.00 H new ATOM 661 N ASP A 46 5.963 5.924 -4.514 1.00 0.00 N ATOM 662 CA ASP A 46 5.459 7.117 -5.180 1.00 0.00 C ATOM 663 C ASP A 46 4.356 7.710 -4.326 1.00 0.00 C ATOM 664 O ASP A 46 4.237 8.924 -4.175 1.00 0.00 O ATOM 665 CB ASP A 46 4.938 6.785 -6.580 1.00 0.00 C ATOM 666 CG ASP A 46 5.938 7.125 -7.667 1.00 0.00 C ATOM 667 OD1 ASP A 46 6.456 8.262 -7.662 1.00 0.00 O ATOM 668 OD2 ASP A 46 6.206 6.255 -8.522 1.00 0.00 O ATOM 0 H ASP A 46 5.922 5.070 -5.070 1.00 0.00 H new ATOM 0 HA ASP A 46 6.267 7.839 -5.298 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.697 5.723 -6.632 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.012 7.332 -6.759 1.00 0.00 H new ATOM 673 N TYR A 47 3.582 6.806 -3.738 1.00 0.00 N ATOM 674 CA TYR A 47 2.493 7.147 -2.838 1.00 0.00 C ATOM 675 C TYR A 47 1.202 7.504 -3.566 1.00 0.00 C ATOM 676 O TYR A 47 0.124 7.479 -2.972 1.00 0.00 O ATOM 677 CB TYR A 47 2.888 8.278 -1.896 1.00 0.00 C ATOM 678 CG TYR A 47 1.895 8.463 -0.785 1.00 0.00 C ATOM 679 CD1 TYR A 47 0.743 9.207 -0.993 1.00 0.00 C ATOM 680 CD2 TYR A 47 2.099 7.890 0.464 1.00 0.00 C ATOM 681 CE1 TYR A 47 -0.181 9.380 0.013 1.00 0.00 C ATOM 682 CE2 TYR A 47 1.181 8.060 1.478 1.00 0.00 C ATOM 683 CZ TYR A 47 0.041 8.807 1.247 1.00 0.00 C ATOM 684 OH TYR A 47 -0.883 8.981 2.247 1.00 0.00 O ATOM 0 H TYR A 47 3.697 5.802 -3.876 1.00 0.00 H new ATOM 0 HA TYR A 47 2.297 6.246 -2.257 1.00 0.00 H new ATOM 0 HB2 TYR A 47 3.870 8.069 -1.472 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.975 9.206 -2.461 1.00 0.00 H new ATOM 0 HD1 TYR A 47 0.568 9.658 -1.959 1.00 0.00 H new ATOM 0 HD2 TYR A 47 2.988 7.304 0.643 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.074 9.961 -0.164 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.351 7.613 2.446 1.00 0.00 H new ATOM 0 HH TYR A 47 -1.589 8.306 2.161 1.00 0.00 H new ATOM 694 N THR A 48 1.301 7.822 -4.846 1.00 0.00 N ATOM 695 CA THR A 48 0.124 8.163 -5.628 1.00 0.00 C ATOM 696 C THR A 48 -0.123 7.083 -6.668 1.00 0.00 C ATOM 697 O THR A 48 -1.218 6.529 -6.761 1.00 0.00 O ATOM 698 CB THR A 48 0.302 9.522 -6.307 1.00 0.00 C ATOM 699 OG1 THR A 48 0.445 10.549 -5.341 1.00 0.00 O ATOM 700 CG2 THR A 48 -0.855 9.897 -7.207 1.00 0.00 C ATOM 0 H THR A 48 2.179 7.851 -5.364 1.00 0.00 H new ATOM 0 HA THR A 48 -0.737 8.227 -4.962 1.00 0.00 H new ATOM 0 HB THR A 48 1.200 9.425 -6.918 1.00 0.00 H new ATOM 0 HG1 THR A 48 0.559 11.410 -5.794 1.00 0.00 H new ATOM 0 HG21 THR A 48 -0.665 10.871 -7.657 1.00 0.00 H new ATOM 0 HG22 THR A 48 -0.962 9.149 -7.993 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.773 9.941 -6.621 1.00 0.00 H new ATOM 708 N ARG A 49 0.921 6.767 -7.426 1.00 0.00 N ATOM 709 CA ARG A 49 0.840 5.727 -8.437 1.00 0.00 C ATOM 710 C ARG A 49 0.882 4.355 -7.774 1.00 0.00 C ATOM 711 O ARG A 49 0.420 3.365 -8.342 1.00 0.00 O ATOM 712 CB ARG A 49 1.988 5.864 -9.440 1.00 0.00 C ATOM 713 CG ARG A 49 1.957 4.821 -10.545 1.00 0.00 C ATOM 714 CD ARG A 49 3.320 4.175 -10.739 1.00 0.00 C ATOM 715 NE ARG A 49 3.593 3.885 -12.144 1.00 0.00 N ATOM 716 CZ ARG A 49 4.678 3.243 -12.565 1.00 0.00 C ATOM 717 NH1 ARG A 49 5.586 2.827 -11.693 1.00 0.00 N ATOM 718 NH2 ARG A 49 4.856 3.016 -13.859 1.00 0.00 N ATOM 0 H ARG A 49 1.833 7.218 -7.357 1.00 0.00 H new ATOM 0 HA ARG A 49 -0.102 5.834 -8.975 1.00 0.00 H new ATOM 0 HB2 ARG A 49 1.952 6.857 -9.888 1.00 0.00 H new ATOM 0 HB3 ARG A 49 2.936 5.789 -8.907 1.00 0.00 H new ATOM 0 HG2 ARG A 49 1.221 4.054 -10.303 1.00 0.00 H new ATOM 0 HG3 ARG A 49 1.638 5.286 -11.477 1.00 0.00 H new ATOM 0 HD2 ARG A 49 4.093 4.836 -10.348 1.00 0.00 H new ATOM 0 HD3 ARG A 49 3.369 3.252 -10.162 1.00 0.00 H new ATOM 0 HE ARG A 49 2.914 4.192 -12.840 1.00 0.00 H new ATOM 0 HH11 ARG A 49 5.453 2.999 -10.697 1.00 0.00 H new ATOM 0 HH12 ARG A 49 6.418 2.335 -12.019 1.00 0.00 H new ATOM 0 HH21 ARG A 49 4.160 3.334 -14.533 1.00 0.00 H new ATOM 0 HH22 ARG A 49 5.689 2.523 -14.180 1.00 0.00 H new ATOM 732 N SER A 50 1.421 4.308 -6.554 1.00 0.00 N ATOM 733 CA SER A 50 1.502 3.066 -5.806 1.00 0.00 C ATOM 734 C SER A 50 0.110 2.647 -5.373 1.00 0.00 C ATOM 735 O SER A 50 -0.433 1.666 -5.876 1.00 0.00 O ATOM 736 CB SER A 50 2.414 3.234 -4.589 1.00 0.00 C ATOM 737 OG SER A 50 3.673 3.766 -4.964 1.00 0.00 O ATOM 0 H SER A 50 1.806 5.119 -6.069 1.00 0.00 H new ATOM 0 HA SER A 50 1.927 2.290 -6.443 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.939 3.894 -3.863 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.554 2.270 -4.100 1.00 0.00 H new ATOM 0 HG SER A 50 4.236 3.865 -4.168 1.00 0.00 H new ATOM 743 N ALA A 51 -0.475 3.404 -4.449 1.00 0.00 N ATOM 744 CA ALA A 51 -1.821 3.108 -3.974 1.00 0.00 C ATOM 745 C ALA A 51 -2.780 2.890 -5.142 1.00 0.00 C ATOM 746 O ALA A 51 -3.788 2.202 -5.008 1.00 0.00 O ATOM 747 CB ALA A 51 -2.339 4.214 -3.075 1.00 0.00 C ATOM 0 H ALA A 51 -0.041 4.220 -4.018 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.767 2.187 -3.393 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.345 3.966 -2.736 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -1.681 4.320 -2.213 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -2.364 5.152 -3.630 1.00 0.00 H new ATOM 753 N GLN A 52 -2.462 3.475 -6.292 1.00 0.00 N ATOM 754 CA GLN A 52 -3.307 3.324 -7.471 1.00 0.00 C ATOM 755 C GLN A 52 -3.314 1.873 -7.929 1.00 0.00 C ATOM 756 O GLN A 52 -4.373 1.283 -8.137 1.00 0.00 O ATOM 757 CB GLN A 52 -2.825 4.234 -8.601 1.00 0.00 C ATOM 758 CG GLN A 52 -3.593 5.543 -8.697 1.00 0.00 C ATOM 759 CD GLN A 52 -3.992 5.881 -10.120 1.00 0.00 C ATOM 760 OE1 GLN A 52 -3.142 6.021 -11.000 1.00 0.00 O ATOM 761 NE2 GLN A 52 -5.292 6.012 -10.355 1.00 0.00 N ATOM 0 H GLN A 52 -1.633 4.053 -6.433 1.00 0.00 H new ATOM 0 HA GLN A 52 -4.324 3.615 -7.206 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -1.767 4.453 -8.454 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.912 3.701 -9.548 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -4.488 5.481 -8.077 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -2.981 6.350 -8.294 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -5.962 5.887 -9.596 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -5.620 6.237 -11.294 1.00 0.00 H new ATOM 770 N ALA A 53 -2.128 1.296 -8.062 1.00 0.00 N ATOM 771 CA ALA A 53 -2.002 -0.095 -8.471 1.00 0.00 C ATOM 772 C ALA A 53 -2.464 -1.024 -7.355 1.00 0.00 C ATOM 773 O ALA A 53 -2.807 -2.182 -7.594 1.00 0.00 O ATOM 774 CB ALA A 53 -0.563 -0.400 -8.840 1.00 0.00 C ATOM 0 H ALA A 53 -1.240 1.769 -7.893 1.00 0.00 H new ATOM 0 HA ALA A 53 -2.635 -0.259 -9.343 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -0.479 -1.443 -9.145 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -0.254 0.244 -9.663 1.00 0.00 H new ATOM 0 HB3 ALA A 53 0.079 -0.221 -7.978 1.00 0.00 H new ATOM 780 N PHE A 54 -2.469 -0.503 -6.131 1.00 0.00 N ATOM 781 CA PHE A 54 -2.884 -1.267 -4.971 1.00 0.00 C ATOM 782 C PHE A 54 -4.390 -1.496 -5.011 1.00 0.00 C ATOM 783 O PHE A 54 -4.866 -2.571 -4.659 1.00 0.00 O ATOM 784 CB PHE A 54 -2.445 -0.530 -3.680 1.00 0.00 C ATOM 785 CG PHE A 54 -3.504 -0.384 -2.607 1.00 0.00 C ATOM 786 CD1 PHE A 54 -3.899 -1.482 -1.862 1.00 0.00 C ATOM 787 CD2 PHE A 54 -4.103 0.846 -2.352 1.00 0.00 C ATOM 788 CE1 PHE A 54 -4.864 -1.359 -0.884 1.00 0.00 C ATOM 789 CE2 PHE A 54 -5.071 0.970 -1.369 1.00 0.00 C ATOM 790 CZ PHE A 54 -5.446 -0.133 -0.640 1.00 0.00 C ATOM 0 H PHE A 54 -2.187 0.455 -5.922 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.403 -2.245 -4.978 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -1.594 -1.061 -3.253 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -2.094 0.465 -3.954 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -3.447 -2.445 -2.048 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -3.810 1.713 -2.926 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -5.164 -2.223 -0.309 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -5.529 1.929 -1.176 1.00 0.00 H new ATOM 0 HZ PHE A 54 -6.200 -0.039 0.128 1.00 0.00 H new ATOM 800 N THR A 55 -5.128 -0.474 -5.432 1.00 0.00 N ATOM 801 CA THR A 55 -6.579 -0.573 -5.496 1.00 0.00 C ATOM 802 C THR A 55 -7.007 -1.676 -6.453 1.00 0.00 C ATOM 803 O THR A 55 -7.842 -2.514 -6.114 1.00 0.00 O ATOM 804 CB THR A 55 -7.214 0.758 -5.911 1.00 0.00 C ATOM 805 OG1 THR A 55 -7.339 0.840 -7.319 1.00 0.00 O ATOM 806 CG2 THR A 55 -6.446 1.976 -5.441 1.00 0.00 C ATOM 0 H THR A 55 -4.748 0.424 -5.731 1.00 0.00 H new ATOM 0 HA THR A 55 -6.931 -0.821 -4.495 1.00 0.00 H new ATOM 0 HB THR A 55 -8.190 0.766 -5.427 1.00 0.00 H new ATOM 0 HG1 THR A 55 -6.456 0.984 -7.718 1.00 0.00 H new ATOM 0 HG21 THR A 55 -6.958 2.879 -5.773 1.00 0.00 H new ATOM 0 HG22 THR A 55 -6.388 1.972 -4.353 1.00 0.00 H new ATOM 0 HG23 THR A 55 -5.439 1.955 -5.858 1.00 0.00 H new ATOM 814 N HIS A 56 -6.425 -1.680 -7.645 1.00 0.00 N ATOM 815 CA HIS A 56 -6.747 -2.693 -8.640 1.00 0.00 C ATOM 816 C HIS A 56 -6.496 -4.087 -8.081 1.00 0.00 C ATOM 817 O HIS A 56 -7.116 -5.062 -8.507 1.00 0.00 O ATOM 818 CB HIS A 56 -5.906 -2.481 -9.899 1.00 0.00 C ATOM 819 CG HIS A 56 -6.370 -3.289 -11.072 1.00 0.00 C ATOM 820 ND1 HIS A 56 -5.529 -4.014 -11.885 1.00 0.00 N ATOM 821 CD2 HIS A 56 -7.622 -3.478 -11.564 1.00 0.00 C ATOM 822 CE1 HIS A 56 -6.276 -4.608 -12.826 1.00 0.00 C ATOM 823 NE2 HIS A 56 -7.554 -4.315 -12.674 1.00 0.00 N ATOM 0 H HIS A 56 -5.730 -0.996 -7.945 1.00 0.00 H new ATOM 0 HA HIS A 56 -7.803 -2.602 -8.896 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -5.926 -1.424 -10.166 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -4.869 -2.735 -9.680 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -8.526 -3.048 -11.159 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -5.884 -5.243 -13.606 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -8.331 -4.636 -13.251 1.00 0.00 H new ATOM 831 N LEU A 57 -5.573 -4.172 -7.129 1.00 0.00 N ATOM 832 CA LEU A 57 -5.219 -5.445 -6.511 1.00 0.00 C ATOM 833 C LEU A 57 -6.203 -5.831 -5.405 1.00 0.00 C ATOM 834 O LEU A 57 -6.433 -7.015 -5.160 1.00 0.00 O ATOM 835 CB LEU A 57 -3.798 -5.372 -5.949 1.00 0.00 C ATOM 836 CG LEU A 57 -3.377 -6.559 -5.081 1.00 0.00 C ATOM 837 CD1 LEU A 57 -2.376 -7.432 -5.821 1.00 0.00 C ATOM 838 CD2 LEU A 57 -2.792 -6.070 -3.766 1.00 0.00 C ATOM 0 H LEU A 57 -5.055 -3.371 -6.767 1.00 0.00 H new ATOM 0 HA LEU A 57 -5.269 -6.216 -7.280 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -3.100 -5.286 -6.781 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -3.705 -4.460 -5.359 1.00 0.00 H new ATOM 0 HG LEU A 57 -4.260 -7.161 -4.864 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -2.088 -8.271 -5.188 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.829 -7.808 -6.738 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -1.492 -6.843 -6.068 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.497 -6.926 -3.159 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -1.919 -5.448 -3.965 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -3.540 -5.485 -3.230 1.00 0.00 H new ATOM 850 N LYS A 58 -6.775 -4.836 -4.733 1.00 0.00 N ATOM 851 CA LYS A 58 -7.726 -5.101 -3.654 1.00 0.00 C ATOM 852 C LYS A 58 -8.823 -6.053 -4.116 1.00 0.00 C ATOM 853 O LYS A 58 -9.442 -6.744 -3.306 1.00 0.00 O ATOM 854 CB LYS A 58 -8.358 -3.799 -3.152 1.00 0.00 C ATOM 855 CG LYS A 58 -7.347 -2.748 -2.735 1.00 0.00 C ATOM 856 CD LYS A 58 -8.024 -1.462 -2.290 1.00 0.00 C ATOM 857 CE LYS A 58 -9.035 -0.971 -3.317 1.00 0.00 C ATOM 858 NZ LYS A 58 -10.435 -1.251 -2.895 1.00 0.00 N ATOM 0 H LYS A 58 -6.600 -3.847 -4.913 1.00 0.00 H new ATOM 0 HA LYS A 58 -7.174 -5.566 -2.837 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -8.992 -3.388 -3.937 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.005 -4.024 -2.304 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -6.733 -3.136 -1.922 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -6.677 -2.537 -3.568 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -8.525 -1.626 -1.336 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -7.270 -0.692 -2.125 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -8.909 0.101 -3.467 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -8.842 -1.452 -4.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -11.074 -1.124 -3.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -10.504 -2.229 -2.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -10.706 -0.595 -2.135 1.00 0.00 H new ATOM 872 N ALA A 59 -9.067 -6.078 -5.422 1.00 0.00 N ATOM 873 CA ALA A 59 -10.101 -6.938 -5.989 1.00 0.00 C ATOM 874 C ALA A 59 -9.514 -8.005 -6.911 1.00 0.00 C ATOM 875 O ALA A 59 -9.717 -9.200 -6.698 1.00 0.00 O ATOM 876 CB ALA A 59 -11.126 -6.101 -6.738 1.00 0.00 C ATOM 0 H ALA A 59 -8.564 -5.514 -6.107 1.00 0.00 H new ATOM 0 HA ALA A 59 -10.590 -7.453 -5.162 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -11.892 -6.753 -7.157 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -11.588 -5.392 -6.051 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -10.633 -5.557 -7.544 1.00 0.00 H new ATOM 882 N LYS A 60 -8.795 -7.568 -7.942 1.00 0.00 N ATOM 883 CA LYS A 60 -8.194 -8.493 -8.898 1.00 0.00 C ATOM 884 C LYS A 60 -7.060 -9.285 -8.259 1.00 0.00 C ATOM 885 O LYS A 60 -6.888 -10.473 -8.531 1.00 0.00 O ATOM 886 CB LYS A 60 -7.672 -7.730 -10.118 1.00 0.00 C ATOM 887 CG LYS A 60 -8.764 -7.324 -11.094 1.00 0.00 C ATOM 888 CD LYS A 60 -9.153 -8.478 -12.006 1.00 0.00 C ATOM 889 CE LYS A 60 -9.971 -7.998 -13.192 1.00 0.00 C ATOM 890 NZ LYS A 60 -11.076 -7.090 -12.775 1.00 0.00 N ATOM 0 H LYS A 60 -8.615 -6.583 -8.136 1.00 0.00 H new ATOM 0 HA LYS A 60 -8.966 -9.194 -9.216 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -7.147 -6.836 -9.780 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -6.942 -8.350 -10.639 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.640 -6.984 -10.541 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -8.421 -6.483 -11.696 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -8.254 -8.981 -12.362 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -9.726 -9.213 -11.441 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -9.320 -7.478 -13.895 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -10.387 -8.858 -13.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -11.755 -6.988 -13.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -11.560 -7.490 -11.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -10.686 -6.157 -12.532 1.00 0.00 H new ATOM 904 N GLY A 61 -6.289 -8.618 -7.410 1.00 0.00 N ATOM 905 CA GLY A 61 -5.178 -9.271 -6.744 1.00 0.00 C ATOM 906 C GLY A 61 -5.632 -10.352 -5.785 1.00 0.00 C ATOM 907 O GLY A 61 -6.383 -11.251 -6.164 1.00 0.00 O ATOM 0 H GLY A 61 -6.413 -7.634 -7.170 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -4.516 -9.708 -7.492 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -4.597 -8.527 -6.199 1.00 0.00 H new ATOM 911 N GLU A 62 -5.176 -10.266 -4.541 1.00 0.00 N ATOM 912 CA GLU A 62 -5.540 -11.247 -3.525 1.00 0.00 C ATOM 913 C GLU A 62 -5.436 -10.651 -2.125 1.00 0.00 C ATOM 914 O GLU A 62 -5.274 -11.377 -1.144 1.00 0.00 O ATOM 915 CB GLU A 62 -4.641 -12.481 -3.634 1.00 0.00 C ATOM 916 CG GLU A 62 -5.084 -13.634 -2.749 1.00 0.00 C ATOM 917 CD GLU A 62 -4.727 -14.987 -3.334 1.00 0.00 C ATOM 918 OE1 GLU A 62 -5.549 -15.540 -4.095 1.00 0.00 O ATOM 919 OE2 GLU A 62 -3.627 -15.493 -3.031 1.00 0.00 O ATOM 0 H GLU A 62 -4.554 -9.528 -4.211 1.00 0.00 H new ATOM 0 HA GLU A 62 -6.575 -11.541 -3.697 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -4.622 -12.816 -4.671 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.621 -12.202 -3.370 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -4.621 -13.533 -1.767 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -6.162 -13.580 -2.600 1.00 0.00 H new ATOM 926 N ILE A 63 -5.534 -9.326 -2.037 1.00 0.00 N ATOM 927 CA ILE A 63 -5.453 -8.634 -0.753 1.00 0.00 C ATOM 928 C ILE A 63 -6.327 -9.314 0.296 1.00 0.00 C ATOM 929 O ILE A 63 -7.543 -9.123 0.317 1.00 0.00 O ATOM 930 CB ILE A 63 -5.879 -7.148 -0.883 1.00 0.00 C ATOM 931 CG1 ILE A 63 -4.856 -6.382 -1.724 1.00 0.00 C ATOM 932 CG2 ILE A 63 -6.042 -6.494 0.494 1.00 0.00 C ATOM 933 CD1 ILE A 63 -5.085 -4.886 -1.749 1.00 0.00 C ATOM 0 H ILE A 63 -5.670 -8.711 -2.839 1.00 0.00 H new ATOM 0 HA ILE A 63 -4.411 -8.678 -0.436 1.00 0.00 H new ATOM 0 HB ILE A 63 -6.847 -7.113 -1.383 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.857 -6.581 -1.335 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -4.882 -6.761 -2.745 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -6.341 -5.453 0.369 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -6.806 -7.026 1.061 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -5.095 -6.538 1.032 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -4.321 -4.411 -2.365 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -6.070 -4.676 -2.166 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -5.029 -4.492 -0.734 1.00 0.00 H new ATOM 945 N PRO A 64 -5.720 -10.095 1.199 1.00 0.00 N ATOM 946 CA PRO A 64 -6.464 -10.763 2.260 1.00 0.00 C ATOM 947 C PRO A 64 -7.195 -9.741 3.122 1.00 0.00 C ATOM 948 O PRO A 64 -6.776 -8.588 3.214 1.00 0.00 O ATOM 949 CB PRO A 64 -5.380 -11.482 3.068 1.00 0.00 C ATOM 950 CG PRO A 64 -4.216 -11.588 2.145 1.00 0.00 C ATOM 951 CD PRO A 64 -4.275 -10.364 1.281 1.00 0.00 C ATOM 0 HA PRO A 64 -7.227 -11.444 1.882 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -5.121 -10.922 3.967 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -5.717 -12.467 3.392 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -3.279 -11.632 2.699 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -4.274 -12.495 1.544 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -3.732 -9.529 1.724 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -3.840 -10.541 0.298 1.00 0.00 H new ATOM 959 N GLU A 65 -8.292 -10.154 3.736 1.00 0.00 N ATOM 960 CA GLU A 65 -9.079 -9.254 4.570 1.00 0.00 C ATOM 961 C GLU A 65 -8.287 -8.776 5.784 1.00 0.00 C ATOM 962 O GLU A 65 -8.523 -7.681 6.293 1.00 0.00 O ATOM 963 CB GLU A 65 -10.358 -9.945 5.008 1.00 0.00 C ATOM 964 CG GLU A 65 -11.178 -9.145 6.006 1.00 0.00 C ATOM 965 CD GLU A 65 -11.799 -7.905 5.392 1.00 0.00 C ATOM 966 OE1 GLU A 65 -12.453 -8.032 4.336 1.00 0.00 O ATOM 967 OE2 GLU A 65 -11.630 -6.810 5.966 1.00 0.00 O ATOM 0 H GLU A 65 -8.659 -11.104 3.674 1.00 0.00 H new ATOM 0 HA GLU A 65 -9.330 -8.374 3.977 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -10.970 -10.147 4.129 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -10.106 -10.909 5.449 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -11.967 -9.778 6.413 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -10.542 -8.852 6.841 1.00 0.00 H new ATOM 974 N VAL A 66 -7.338 -9.591 6.236 1.00 0.00 N ATOM 975 CA VAL A 66 -6.503 -9.223 7.381 1.00 0.00 C ATOM 976 C VAL A 66 -5.922 -7.827 7.165 1.00 0.00 C ATOM 977 O VAL A 66 -5.655 -7.093 8.116 1.00 0.00 O ATOM 978 CB VAL A 66 -5.365 -10.258 7.602 1.00 0.00 C ATOM 979 CG1 VAL A 66 -4.796 -10.708 6.277 1.00 0.00 C ATOM 980 CG2 VAL A 66 -4.245 -9.711 8.479 1.00 0.00 C ATOM 0 H VAL A 66 -7.127 -10.504 5.833 1.00 0.00 H new ATOM 0 HA VAL A 66 -7.125 -9.219 8.276 1.00 0.00 H new ATOM 0 HB VAL A 66 -5.808 -11.108 8.121 1.00 0.00 H new ATOM 0 HG11 VAL A 66 -4.000 -11.433 6.450 1.00 0.00 H new ATOM 0 HG12 VAL A 66 -5.583 -11.169 5.681 1.00 0.00 H new ATOM 0 HG13 VAL A 66 -4.393 -9.847 5.743 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -3.475 -10.472 8.603 1.00 0.00 H new ATOM 0 HG22 VAL A 66 -3.811 -8.829 8.007 1.00 0.00 H new ATOM 0 HG23 VAL A 66 -4.647 -9.439 9.455 1.00 0.00 H new ATOM 990 N ALA A 67 -5.748 -7.474 5.898 1.00 0.00 N ATOM 991 CA ALA A 67 -5.222 -6.176 5.523 1.00 0.00 C ATOM 992 C ALA A 67 -6.220 -5.073 5.860 1.00 0.00 C ATOM 993 O ALA A 67 -5.860 -4.052 6.448 1.00 0.00 O ATOM 994 CB ALA A 67 -4.907 -6.177 4.040 1.00 0.00 C ATOM 0 H ALA A 67 -5.968 -8.079 5.107 1.00 0.00 H new ATOM 0 HA ALA A 67 -4.309 -5.981 6.085 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -4.511 -5.203 3.752 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -4.167 -6.948 3.826 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -5.817 -6.381 3.475 1.00 0.00 H new ATOM 1000 N PHE A 68 -7.479 -5.291 5.487 1.00 0.00 N ATOM 1001 CA PHE A 68 -8.541 -4.324 5.752 1.00 0.00 C ATOM 1002 C PHE A 68 -9.145 -4.541 7.137 1.00 0.00 C ATOM 1003 O PHE A 68 -10.365 -4.601 7.287 1.00 0.00 O ATOM 1004 CB PHE A 68 -9.644 -4.436 4.694 1.00 0.00 C ATOM 1005 CG PHE A 68 -9.164 -4.297 3.292 1.00 0.00 C ATOM 1006 CD1 PHE A 68 -8.860 -3.056 2.774 1.00 0.00 C ATOM 1007 CD2 PHE A 68 -9.034 -5.410 2.489 1.00 0.00 C ATOM 1008 CE1 PHE A 68 -8.430 -2.925 1.474 1.00 0.00 C ATOM 1009 CE2 PHE A 68 -8.604 -5.290 1.191 1.00 0.00 C ATOM 1010 CZ PHE A 68 -8.300 -4.045 0.676 1.00 0.00 C ATOM 0 H PHE A 68 -7.789 -6.131 4.999 1.00 0.00 H new ATOM 0 HA PHE A 68 -8.100 -3.328 5.712 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -10.139 -5.401 4.802 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -10.395 -3.670 4.886 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -8.960 -2.178 3.395 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -9.273 -6.386 2.885 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -8.194 -1.948 1.078 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -8.503 -6.169 0.572 1.00 0.00 H new ATOM 0 HZ PHE A 68 -7.962 -3.948 -0.345 1.00 0.00 H new ATOM 1020 N MET A 69 -8.289 -4.660 8.147 1.00 0.00 N ATOM 1021 CA MET A 69 -8.749 -4.872 9.515 1.00 0.00 C ATOM 1022 C MET A 69 -9.640 -6.108 9.602 1.00 0.00 C ATOM 1023 O MET A 69 -10.787 -6.092 9.157 1.00 0.00 O ATOM 1024 CB MET A 69 -9.510 -3.643 10.015 1.00 0.00 C ATOM 1025 CG MET A 69 -9.710 -3.623 11.522 1.00 0.00 C ATOM 1026 SD MET A 69 -10.554 -2.135 12.091 1.00 0.00 S ATOM 1027 CE MET A 69 -11.729 -2.834 13.249 1.00 0.00 C ATOM 0 H MET A 69 -7.275 -4.613 8.044 1.00 0.00 H new ATOM 0 HA MET A 69 -7.875 -5.031 10.147 1.00 0.00 H new ATOM 0 HB2 MET A 69 -8.969 -2.745 9.717 1.00 0.00 H new ATOM 0 HB3 MET A 69 -10.484 -3.606 9.527 1.00 0.00 H new ATOM 0 HG2 MET A 69 -10.286 -4.499 11.820 1.00 0.00 H new ATOM 0 HG3 MET A 69 -8.740 -3.697 12.014 1.00 0.00 H new ATOM 0 HE1 MET A 69 -12.328 -2.035 13.687 1.00 0.00 H new ATOM 0 HE2 MET A 69 -12.382 -3.533 12.727 1.00 0.00 H new ATOM 0 HE3 MET A 69 -11.193 -3.360 14.039 1.00 0.00 H new ATOM 1037 N LYS A 70 -9.103 -7.178 10.178 1.00 0.00 N ATOM 1038 CA LYS A 70 -9.848 -8.425 10.322 1.00 0.00 C ATOM 1039 C LYS A 70 -9.916 -8.853 11.785 1.00 0.00 C ATOM 1040 O LYS A 70 -10.953 -9.422 12.187 1.00 0.00 O ATOM 1041 CB LYS A 70 -9.197 -9.526 9.485 1.00 0.00 C ATOM 1042 CG LYS A 70 -9.922 -10.861 9.556 1.00 0.00 C ATOM 1043 CD LYS A 70 -9.971 -11.543 8.196 1.00 0.00 C ATOM 1044 CE LYS A 70 -8.581 -11.713 7.601 1.00 0.00 C ATOM 1045 NZ LYS A 70 -8.086 -13.111 7.735 1.00 0.00 N ATOM 1046 OXT LYS A 70 -8.932 -8.616 12.517 1.00 0.00 O ATOM 0 H LYS A 70 -8.155 -7.208 10.553 1.00 0.00 H new ATOM 0 HA LYS A 70 -10.864 -8.258 9.966 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -9.154 -9.202 8.445 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -8.169 -9.663 9.819 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -9.420 -11.511 10.272 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -10.937 -10.706 9.923 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -10.446 -12.519 8.295 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -10.588 -10.956 7.516 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -8.601 -11.434 6.547 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -7.888 -11.034 8.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -7.136 -13.185 7.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -8.043 -13.369 8.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -8.733 -13.757 7.240 1.00 0.00 H new