USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 343 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 48 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 51 SER OG : rot -179:sc= -1.03 USER MOD Set 1.3: A 52 ASN : amide:sc= 0 X(o=-1,f=-1.1) USER MOD Set 2.1: A 46 THR OG1 : rot -68:sc= 0.828 USER MOD Set 2.2: A 49 GLN : amide:sc= -0.251 K(o=0.58,f=-4.6!) USER MOD Set 3.1: A 19 ASN :FLIP amide:sc= -1.75 F(o=-2.1,f=-1.2) USER MOD Set 3.2: A 23 TYR OH : rot 180:sc= 0 USER MOD Set 3.3: A 57 LYS NZ :NH3+ 180:sc= 0.543 (180deg=0.543) USER MOD Single : A 13 GLN : amide:sc= -0.854 X(o=-0.85,f=-0.67) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 30:sc= -0.117 USER MOD Single : A 24 SER OG : rot 97:sc= 0.328 USER MOD Single : A 25 HIS : no HD1:sc= -0.0138 X(o=-0.014,f=-0.047) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.241 X(o=-0.24,f=-0.26) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -177:sc= -0.374 (180deg=-0.387) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 CYS SG : rot 175:sc= -4.39! USER MOD Single : A 56 ASN :FLIP amide:sc= -0.353 F(o=-1.4,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 186 N GLN A 13 7.820 -0.973 -4.353 1.00 15.00 N ATOM 187 CA GLN A 13 6.916 -2.101 -4.537 1.00 15.00 C ATOM 188 C GLN A 13 5.474 -1.654 -4.785 1.00 15.00 C ATOM 189 O GLN A 13 4.628 -2.466 -5.154 1.00 15.00 O ATOM 190 CB GLN A 13 7.012 -3.049 -3.336 1.00 15.00 C ATOM 191 CG GLN A 13 5.808 -3.007 -2.426 1.00 15.00 C ATOM 192 CD GLN A 13 4.981 -4.276 -2.486 1.00 15.00 C ATOM 193 OE1 GLN A 13 4.930 -5.044 -1.526 1.00 15.00 O ATOM 194 NE2 GLN A 13 4.328 -4.502 -3.621 1.00 15.00 N ATOM 0 HA GLN A 13 7.227 -2.638 -5.433 1.00 15.00 H new ATOM 0 HB2 GLN A 13 7.145 -4.068 -3.700 1.00 15.00 H new ATOM 0 HB3 GLN A 13 7.901 -2.798 -2.758 1.00 15.00 H new ATOM 0 HG2 GLN A 13 6.139 -2.843 -1.401 1.00 15.00 H new ATOM 0 HG3 GLN A 13 5.182 -2.158 -2.699 1.00 15.00 H new ATOM 0 HE21 GLN A 13 4.399 -3.837 -4.391 1.00 15.00 H new ATOM 0 HE22 GLN A 13 3.755 -5.340 -3.722 1.00 15.00 H new ATOM 203 N ALA A 14 5.190 -0.371 -4.582 1.00 15.00 N ATOM 204 CA ALA A 14 3.839 0.145 -4.793 1.00 15.00 C ATOM 205 C ALA A 14 3.283 -0.319 -6.136 1.00 15.00 C ATOM 206 O ALA A 14 2.120 -0.705 -6.241 1.00 15.00 O ATOM 207 CB ALA A 14 3.832 1.664 -4.713 1.00 15.00 C ATOM 0 H ALA A 14 5.869 0.326 -4.275 1.00 15.00 H new ATOM 0 HA ALA A 14 3.198 -0.249 -4.004 1.00 15.00 H new ATOM 0 HB1 ALA A 14 2.818 2.032 -4.872 1.00 15.00 H new ATOM 0 HB2 ALA A 14 4.182 1.978 -3.730 1.00 15.00 H new ATOM 0 HB3 ALA A 14 4.491 2.072 -5.480 1.00 15.00 H new ATOM 213 N THR A 15 4.129 -0.298 -7.157 1.00 15.00 N ATOM 214 CA THR A 15 3.728 -0.739 -8.489 1.00 15.00 C ATOM 215 C THR A 15 3.240 -2.181 -8.430 1.00 15.00 C ATOM 216 O THR A 15 2.339 -2.575 -9.167 1.00 15.00 O ATOM 217 CB THR A 15 4.914 -0.615 -9.451 1.00 15.00 C ATOM 218 OG1 THR A 15 4.830 0.584 -10.200 1.00 15.00 O ATOM 219 CG2 THR A 15 5.033 -1.763 -10.434 1.00 15.00 C ATOM 0 H THR A 15 5.096 0.019 -7.090 1.00 15.00 H new ATOM 0 HA THR A 15 2.914 -0.110 -8.850 1.00 15.00 H new ATOM 0 HB THR A 15 5.795 -0.625 -8.810 1.00 15.00 H new ATOM 0 HG1 THR A 15 5.597 0.645 -10.807 1.00 15.00 H new ATOM 0 HG21 THR A 15 5.896 -1.601 -11.080 1.00 15.00 H new ATOM 0 HG22 THR A 15 5.158 -2.698 -9.888 1.00 15.00 H new ATOM 0 HG23 THR A 15 4.130 -1.816 -11.042 1.00 15.00 H new ATOM 227 N GLU A 16 3.831 -2.952 -7.523 1.00 15.00 N ATOM 228 CA GLU A 16 3.446 -4.343 -7.338 1.00 15.00 C ATOM 229 C GLU A 16 2.160 -4.388 -6.535 1.00 15.00 C ATOM 230 O GLU A 16 1.336 -5.287 -6.692 1.00 15.00 O ATOM 231 CB GLU A 16 4.556 -5.123 -6.630 1.00 15.00 C ATOM 232 CG GLU A 16 5.557 -5.751 -7.583 1.00 15.00 C ATOM 233 CD GLU A 16 6.771 -6.311 -6.868 1.00 15.00 C ATOM 234 OE1 GLU A 16 7.260 -5.655 -5.924 1.00 15.00 O ATOM 235 OE2 GLU A 16 7.233 -7.406 -7.252 1.00 15.00 O ATOM 0 H GLU A 16 4.578 -2.635 -6.905 1.00 15.00 H new ATOM 0 HA GLU A 16 3.286 -4.811 -8.309 1.00 15.00 H new ATOM 0 HB2 GLU A 16 5.084 -4.453 -5.951 1.00 15.00 H new ATOM 0 HB3 GLU A 16 4.106 -5.906 -6.020 1.00 15.00 H new ATOM 0 HG2 GLU A 16 5.069 -6.549 -8.142 1.00 15.00 H new ATOM 0 HG3 GLU A 16 5.880 -5.005 -8.309 1.00 15.00 H new ATOM 242 N ILE A 17 1.987 -3.367 -5.706 1.00 15.00 N ATOM 243 CA ILE A 17 0.797 -3.217 -4.900 1.00 15.00 C ATOM 244 C ILE A 17 -0.363 -2.877 -5.822 1.00 15.00 C ATOM 245 O ILE A 17 -1.489 -3.339 -5.643 1.00 15.00 O ATOM 246 CB ILE A 17 0.996 -2.085 -3.863 1.00 15.00 C ATOM 247 CG1 ILE A 17 1.767 -2.586 -2.637 1.00 15.00 C ATOM 248 CG2 ILE A 17 -0.336 -1.479 -3.444 1.00 15.00 C ATOM 249 CD1 ILE A 17 1.514 -4.035 -2.301 1.00 15.00 C ATOM 0 H ILE A 17 2.672 -2.622 -5.578 1.00 15.00 H new ATOM 0 HA ILE A 17 0.591 -4.143 -4.362 1.00 15.00 H new ATOM 0 HB ILE A 17 1.588 -1.305 -4.342 1.00 15.00 H new ATOM 0 HG12 ILE A 17 2.834 -2.445 -2.809 1.00 15.00 H new ATOM 0 HG13 ILE A 17 1.499 -1.972 -1.777 1.00 15.00 H new ATOM 0 HG21 ILE A 17 -0.162 -0.687 -2.715 1.00 15.00 H new ATOM 0 HG22 ILE A 17 -0.838 -1.064 -4.318 1.00 15.00 H new ATOM 0 HG23 ILE A 17 -0.963 -2.251 -2.998 1.00 15.00 H new ATOM 0 HD11 ILE A 17 2.096 -4.312 -1.422 1.00 15.00 H new ATOM 0 HD12 ILE A 17 0.454 -4.181 -2.095 1.00 15.00 H new ATOM 0 HD13 ILE A 17 1.809 -4.661 -3.143 1.00 15.00 H new ATOM 261 N LEU A 18 -0.043 -2.074 -6.826 1.00 15.00 N ATOM 262 CA LEU A 18 -1.001 -1.653 -7.825 1.00 15.00 C ATOM 263 C LEU A 18 -1.220 -2.774 -8.828 1.00 15.00 C ATOM 264 O LEU A 18 -2.337 -3.002 -9.289 1.00 15.00 O ATOM 265 CB LEU A 18 -0.463 -0.418 -8.531 1.00 15.00 C ATOM 266 CG LEU A 18 -0.262 0.800 -7.627 1.00 15.00 C ATOM 267 CD1 LEU A 18 0.312 1.963 -8.418 1.00 15.00 C ATOM 268 CD2 LEU A 18 -1.574 1.194 -6.961 1.00 15.00 C ATOM 0 H LEU A 18 0.894 -1.697 -6.967 1.00 15.00 H new ATOM 0 HA LEU A 18 -1.954 -1.416 -7.351 1.00 15.00 H new ATOM 0 HB2 LEU A 18 0.490 -0.669 -8.997 1.00 15.00 H new ATOM 0 HB3 LEU A 18 -1.149 -0.148 -9.334 1.00 15.00 H new ATOM 0 HG LEU A 18 0.451 0.536 -6.846 1.00 15.00 H new ATOM 0 HD11 LEU A 18 0.448 2.820 -7.758 1.00 15.00 H new ATOM 0 HD12 LEU A 18 1.274 1.675 -8.842 1.00 15.00 H new ATOM 0 HD13 LEU A 18 -0.374 2.230 -9.222 1.00 15.00 H new ATOM 0 HD21 LEU A 18 -1.411 2.062 -6.322 1.00 15.00 H new ATOM 0 HD22 LEU A 18 -2.311 1.439 -7.726 1.00 15.00 H new ATOM 0 HD23 LEU A 18 -1.940 0.363 -6.358 1.00 15.00 H new ATOM 280 N ASN A 19 -0.142 -3.487 -9.143 1.00 15.00 N ATOM 281 CA ASN A 19 -0.217 -4.607 -10.070 1.00 15.00 C ATOM 282 C ASN A 19 -1.041 -5.713 -9.438 1.00 15.00 C ATOM 283 O ASN A 19 -1.933 -6.282 -10.067 1.00 15.00 O ATOM 284 CB ASN A 19 1.180 -5.125 -10.423 1.00 15.00 C ATOM 285 CG ASN A 19 1.481 -5.010 -11.905 1.00 15.00 C ATOM 286 OD1 ASN A 19 0.962 -5.949 -12.687 1.00 15.00 O flip ATOM 287 ND2 ASN A 19 2.170 -4.089 -12.341 1.00 15.00 N flip ATOM 0 H ASN A 19 0.790 -3.308 -8.770 1.00 15.00 H new ATOM 0 HA ASN A 19 -0.689 -4.273 -10.994 1.00 15.00 H new ATOM 0 HB2 ASN A 19 1.926 -4.565 -9.859 1.00 15.00 H new ATOM 0 HB3 ASN A 19 1.266 -6.168 -10.117 1.00 15.00 H new ATOM 0 HD21 ASN A 19 2.549 -3.389 -11.703 1.00 15.00 H new ATOM 0 HD22 ASN A 19 2.363 -4.025 -13.341 1.00 15.00 H new ATOM 294 N GLU A 20 -0.753 -5.986 -8.171 1.00 15.00 N ATOM 295 CA GLU A 20 -1.485 -6.994 -7.429 1.00 15.00 C ATOM 296 C GLU A 20 -2.919 -6.527 -7.226 1.00 15.00 C ATOM 297 O GLU A 20 -3.844 -7.336 -7.161 1.00 15.00 O ATOM 298 CB GLU A 20 -0.819 -7.261 -6.077 1.00 15.00 C ATOM 299 CG GLU A 20 -1.114 -8.644 -5.518 1.00 15.00 C ATOM 300 CD GLU A 20 -0.417 -8.901 -4.195 1.00 15.00 C ATOM 301 OE1 GLU A 20 0.270 -7.985 -3.697 1.00 15.00 O ATOM 302 OE2 GLU A 20 -0.559 -10.020 -3.658 1.00 15.00 O ATOM 0 H GLU A 20 -0.017 -5.521 -7.640 1.00 15.00 H new ATOM 0 HA GLU A 20 -1.482 -7.924 -7.997 1.00 15.00 H new ATOM 0 HB2 GLU A 20 0.259 -7.143 -6.183 1.00 15.00 H new ATOM 0 HB3 GLU A 20 -1.153 -6.510 -5.362 1.00 15.00 H new ATOM 0 HG2 GLU A 20 -2.190 -8.756 -5.385 1.00 15.00 H new ATOM 0 HG3 GLU A 20 -0.802 -9.398 -6.241 1.00 15.00 H new ATOM 309 N TYR A 21 -3.098 -5.207 -7.147 1.00 15.00 N ATOM 310 CA TYR A 21 -4.428 -4.634 -6.976 1.00 15.00 C ATOM 311 C TYR A 21 -5.165 -4.593 -8.308 1.00 15.00 C ATOM 312 O TYR A 21 -6.389 -4.666 -8.357 1.00 15.00 O ATOM 313 CB TYR A 21 -4.336 -3.223 -6.398 1.00 15.00 C ATOM 314 CG TYR A 21 -5.684 -2.550 -6.255 1.00 15.00 C ATOM 315 CD1 TYR A 21 -6.506 -2.824 -5.169 1.00 15.00 C ATOM 316 CD2 TYR A 21 -6.139 -1.650 -7.211 1.00 15.00 C ATOM 317 CE1 TYR A 21 -7.741 -2.220 -5.039 1.00 15.00 C ATOM 318 CE2 TYR A 21 -7.372 -1.039 -7.087 1.00 15.00 C ATOM 319 CZ TYR A 21 -8.170 -1.328 -6.000 1.00 15.00 C ATOM 320 OH TYR A 21 -9.399 -0.724 -5.873 1.00 15.00 O ATOM 0 H TYR A 21 -2.344 -4.522 -7.199 1.00 15.00 H new ATOM 0 HA TYR A 21 -4.981 -5.266 -6.281 1.00 15.00 H new ATOM 0 HB2 TYR A 21 -3.854 -3.268 -5.422 1.00 15.00 H new ATOM 0 HB3 TYR A 21 -3.699 -2.615 -7.040 1.00 15.00 H new ATOM 0 HD1 TYR A 21 -6.174 -3.521 -4.414 1.00 15.00 H new ATOM 0 HD2 TYR A 21 -5.518 -1.424 -8.065 1.00 15.00 H new ATOM 0 HE1 TYR A 21 -8.368 -2.445 -4.189 1.00 15.00 H new ATOM 0 HE2 TYR A 21 -7.709 -0.339 -7.837 1.00 15.00 H new ATOM 0 HH TYR A 21 -9.620 -0.629 -4.923 1.00 15.00 H new ATOM 330 N PHE A 22 -4.403 -4.465 -9.383 1.00 15.00 N ATOM 331 CA PHE A 22 -4.966 -4.401 -10.726 1.00 15.00 C ATOM 332 C PHE A 22 -5.452 -5.776 -11.180 1.00 15.00 C ATOM 333 O PHE A 22 -6.507 -5.901 -11.797 1.00 15.00 O ATOM 334 CB PHE A 22 -3.916 -3.852 -11.695 1.00 15.00 C ATOM 335 CG PHE A 22 -4.212 -4.116 -13.143 1.00 15.00 C ATOM 336 CD1 PHE A 22 -5.475 -3.878 -13.661 1.00 15.00 C ATOM 337 CD2 PHE A 22 -3.228 -4.608 -13.982 1.00 15.00 C ATOM 338 CE1 PHE A 22 -5.749 -4.126 -14.995 1.00 15.00 C ATOM 339 CE2 PHE A 22 -3.495 -4.860 -15.314 1.00 15.00 C ATOM 340 CZ PHE A 22 -4.757 -4.618 -15.821 1.00 15.00 C ATOM 0 H PHE A 22 -3.385 -4.403 -9.352 1.00 15.00 H new ATOM 0 HA PHE A 22 -5.827 -3.733 -10.716 1.00 15.00 H new ATOM 0 HB2 PHE A 22 -3.828 -2.776 -11.545 1.00 15.00 H new ATOM 0 HB3 PHE A 22 -2.948 -4.289 -11.449 1.00 15.00 H new ATOM 0 HD1 PHE A 22 -6.253 -3.495 -13.018 1.00 15.00 H new ATOM 0 HD2 PHE A 22 -2.239 -4.797 -13.591 1.00 15.00 H new ATOM 0 HE1 PHE A 22 -6.736 -3.935 -15.389 1.00 15.00 H new ATOM 0 HE2 PHE A 22 -2.718 -5.246 -15.958 1.00 15.00 H new ATOM 0 HZ PHE A 22 -4.968 -4.813 -16.862 1.00 15.00 H new ATOM 350 N TYR A 23 -4.668 -6.801 -10.874 1.00 15.00 N ATOM 351 CA TYR A 23 -5.005 -8.170 -11.248 1.00 15.00 C ATOM 352 C TYR A 23 -6.087 -8.743 -10.330 1.00 15.00 C ATOM 353 O TYR A 23 -7.187 -9.058 -10.776 1.00 15.00 O ATOM 354 CB TYR A 23 -3.756 -9.051 -11.182 1.00 15.00 C ATOM 355 CG TYR A 23 -2.828 -8.910 -12.374 1.00 15.00 C ATOM 356 CD1 TYR A 23 -3.052 -7.952 -13.358 1.00 15.00 C ATOM 357 CD2 TYR A 23 -1.723 -9.741 -12.510 1.00 15.00 C ATOM 358 CE1 TYR A 23 -2.202 -7.829 -14.440 1.00 15.00 C ATOM 359 CE2 TYR A 23 -0.869 -9.622 -13.589 1.00 15.00 C ATOM 360 CZ TYR A 23 -1.113 -8.665 -14.551 1.00 15.00 C ATOM 361 OH TYR A 23 -0.264 -8.544 -15.628 1.00 15.00 O ATOM 0 H TYR A 23 -3.789 -6.710 -10.365 1.00 15.00 H new ATOM 0 HA TYR A 23 -5.391 -8.157 -12.267 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -3.202 -8.809 -10.275 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -4.065 -10.093 -11.098 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -3.904 -7.294 -13.274 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -1.528 -10.493 -11.759 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -2.391 -7.081 -15.196 1.00 15.00 H new ATOM 0 HE2 TYR A 23 -0.014 -10.276 -13.679 1.00 15.00 H new ATOM 0 HH TYR A 23 0.454 -9.207 -15.555 1.00 15.00 H new ATOM 371 N SER A 24 -5.759 -8.862 -9.041 1.00 15.00 N ATOM 372 CA SER A 24 -6.684 -9.368 -8.030 1.00 15.00 C ATOM 373 C SER A 24 -8.080 -8.857 -8.296 1.00 15.00 C ATOM 374 O SER A 24 -9.069 -9.588 -8.250 1.00 15.00 O ATOM 375 CB SER A 24 -6.230 -8.946 -6.631 1.00 15.00 C ATOM 376 OG SER A 24 -5.119 -9.713 -6.201 1.00 15.00 O ATOM 0 H SER A 24 -4.843 -8.609 -8.671 1.00 15.00 H new ATOM 0 HA SER A 24 -6.690 -10.457 -8.082 1.00 15.00 H new ATOM 0 HB2 SER A 24 -5.966 -7.889 -6.635 1.00 15.00 H new ATOM 0 HB3 SER A 24 -7.053 -9.066 -5.927 1.00 15.00 H new ATOM 0 HG SER A 24 -4.292 -9.218 -6.376 1.00 15.00 H new ATOM 382 N HIS A 25 -8.118 -7.565 -8.549 1.00 15.00 N ATOM 383 CA HIS A 25 -9.336 -6.843 -8.804 1.00 15.00 C ATOM 384 C HIS A 25 -9.455 -6.473 -10.276 1.00 15.00 C ATOM 385 O HIS A 25 -10.030 -5.442 -10.627 1.00 15.00 O ATOM 386 CB HIS A 25 -9.304 -5.590 -7.955 1.00 15.00 C ATOM 387 CG HIS A 25 -9.583 -5.849 -6.513 1.00 15.00 C ATOM 388 ND1 HIS A 25 -10.743 -6.438 -6.066 1.00 15.00 N ATOM 389 CD2 HIS A 25 -8.829 -5.621 -5.412 1.00 15.00 C ATOM 390 CE1 HIS A 25 -10.692 -6.562 -4.755 1.00 15.00 C ATOM 391 NE2 HIS A 25 -9.541 -6.074 -4.332 1.00 15.00 N ATOM 0 H HIS A 25 -7.283 -6.980 -8.583 1.00 15.00 H new ATOM 0 HA HIS A 25 -10.197 -7.463 -8.555 1.00 15.00 H new ATOM 0 HB2 HIS A 25 -8.325 -5.120 -8.050 1.00 15.00 H new ATOM 0 HB3 HIS A 25 -10.037 -4.880 -8.338 1.00 15.00 H new ATOM 0 HD2 HIS A 25 -7.849 -5.167 -5.389 1.00 15.00 H new ATOM 0 HE1 HIS A 25 -11.463 -6.991 -4.132 1.00 15.00 H new ATOM 0 HE2 HIS A 25 -9.232 -6.040 -3.361 1.00 15.00 H new ATOM 400 N LEU A 26 -8.896 -7.317 -11.127 1.00 15.00 N ATOM 401 CA LEU A 26 -8.919 -7.090 -12.562 1.00 15.00 C ATOM 402 C LEU A 26 -10.347 -6.992 -13.089 1.00 15.00 C ATOM 403 O LEU A 26 -10.580 -6.447 -14.167 1.00 15.00 O ATOM 404 CB LEU A 26 -8.158 -8.204 -13.273 1.00 15.00 C ATOM 405 CG LEU A 26 -8.033 -8.043 -14.784 1.00 15.00 C ATOM 406 CD1 LEU A 26 -7.391 -6.704 -15.125 1.00 15.00 C ATOM 407 CD2 LEU A 26 -7.227 -9.194 -15.368 1.00 15.00 C ATOM 0 H LEU A 26 -8.417 -8.172 -10.846 1.00 15.00 H new ATOM 0 HA LEU A 26 -8.431 -6.137 -12.766 1.00 15.00 H new ATOM 0 HB2 LEU A 26 -7.157 -8.268 -12.846 1.00 15.00 H new ATOM 0 HB3 LEU A 26 -8.654 -9.152 -13.065 1.00 15.00 H new ATOM 0 HG LEU A 26 -9.030 -8.062 -15.224 1.00 15.00 H new ATOM 0 HD11 LEU A 26 -7.309 -6.605 -16.207 1.00 15.00 H new ATOM 0 HD12 LEU A 26 -8.007 -5.895 -14.732 1.00 15.00 H new ATOM 0 HD13 LEU A 26 -6.397 -6.653 -14.680 1.00 15.00 H new ATOM 0 HD21 LEU A 26 -7.144 -9.069 -16.448 1.00 15.00 H new ATOM 0 HD22 LEU A 26 -6.231 -9.202 -14.926 1.00 15.00 H new ATOM 0 HD23 LEU A 26 -7.728 -10.137 -15.149 1.00 15.00 H new ATOM 419 N SER A 27 -11.305 -7.501 -12.319 1.00 15.00 N ATOM 420 CA SER A 27 -12.706 -7.439 -12.719 1.00 15.00 C ATOM 421 C SER A 27 -13.144 -5.983 -12.856 1.00 15.00 C ATOM 422 O SER A 27 -14.074 -5.667 -13.598 1.00 15.00 O ATOM 423 CB SER A 27 -13.586 -8.160 -11.697 1.00 15.00 C ATOM 424 OG SER A 27 -14.615 -8.894 -12.338 1.00 15.00 O ATOM 0 H SER A 27 -11.138 -7.957 -11.422 1.00 15.00 H new ATOM 0 HA SER A 27 -12.817 -7.936 -13.683 1.00 15.00 H new ATOM 0 HB2 SER A 27 -12.974 -8.833 -11.097 1.00 15.00 H new ATOM 0 HB3 SER A 27 -14.025 -7.433 -11.013 1.00 15.00 H new ATOM 0 HG SER A 27 -15.163 -9.347 -11.663 1.00 15.00 H new ATOM 430 N ASN A 28 -12.453 -5.102 -12.137 1.00 15.00 N ATOM 431 CA ASN A 28 -12.742 -3.674 -12.169 1.00 15.00 C ATOM 432 C ASN A 28 -11.451 -2.876 -12.000 1.00 15.00 C ATOM 433 O ASN A 28 -11.182 -2.327 -10.931 1.00 15.00 O ATOM 434 CB ASN A 28 -13.736 -3.306 -11.065 1.00 15.00 C ATOM 435 CG ASN A 28 -15.081 -3.982 -11.250 1.00 15.00 C ATOM 436 OD1 ASN A 28 -15.327 -5.059 -10.709 1.00 15.00 O ATOM 437 ND2 ASN A 28 -15.960 -3.349 -12.019 1.00 15.00 N ATOM 0 H ASN A 28 -11.682 -5.357 -11.520 1.00 15.00 H new ATOM 0 HA ASN A 28 -13.187 -3.429 -13.133 1.00 15.00 H new ATOM 0 HB2 ASN A 28 -13.321 -3.588 -10.097 1.00 15.00 H new ATOM 0 HB3 ASN A 28 -13.875 -2.225 -11.050 1.00 15.00 H new ATOM 0 HD21 ASN A 28 -16.882 -3.755 -12.180 1.00 15.00 H new ATOM 0 HD22 ASN A 28 -15.713 -2.457 -12.448 1.00 15.00 H new ATOM 444 N PRO A 29 -10.622 -2.818 -13.058 1.00 15.00 N ATOM 445 CA PRO A 29 -9.339 -2.103 -13.037 1.00 15.00 C ATOM 446 C PRO A 29 -9.492 -0.586 -12.971 1.00 15.00 C ATOM 447 O PRO A 29 -8.498 0.139 -12.946 1.00 15.00 O ATOM 448 CB PRO A 29 -8.673 -2.503 -14.363 1.00 15.00 C ATOM 449 CG PRO A 29 -9.468 -3.654 -14.880 1.00 15.00 C ATOM 450 CD PRO A 29 -10.860 -3.458 -14.358 1.00 15.00 C ATOM 0 HA PRO A 29 -8.764 -2.366 -12.149 1.00 15.00 H new ATOM 0 HB2 PRO A 29 -8.679 -1.674 -15.070 1.00 15.00 H new ATOM 0 HB3 PRO A 29 -7.631 -2.784 -14.209 1.00 15.00 H new ATOM 0 HG2 PRO A 29 -9.459 -3.677 -15.970 1.00 15.00 H new ATOM 0 HG3 PRO A 29 -9.052 -4.602 -14.538 1.00 15.00 H new ATOM 0 HD2 PRO A 29 -11.456 -2.828 -15.018 1.00 15.00 H new ATOM 0 HD3 PRO A 29 -11.392 -4.404 -14.254 1.00 15.00 H new ATOM 458 N TYR A 30 -10.730 -0.109 -12.951 1.00 15.00 N ATOM 459 CA TYR A 30 -10.990 1.321 -12.895 1.00 15.00 C ATOM 460 C TYR A 30 -11.389 1.737 -11.482 1.00 15.00 C ATOM 461 O TYR A 30 -12.573 1.865 -11.173 1.00 15.00 O ATOM 462 CB TYR A 30 -12.087 1.693 -13.896 1.00 15.00 C ATOM 463 CG TYR A 30 -11.685 1.475 -15.340 1.00 15.00 C ATOM 464 CD1 TYR A 30 -11.116 0.273 -15.753 1.00 15.00 C ATOM 465 CD2 TYR A 30 -11.869 2.470 -16.291 1.00 15.00 C ATOM 466 CE1 TYR A 30 -10.744 0.072 -17.067 1.00 15.00 C ATOM 467 CE2 TYR A 30 -11.500 2.277 -17.610 1.00 15.00 C ATOM 468 CZ TYR A 30 -10.938 1.076 -17.992 1.00 15.00 C ATOM 469 OH TYR A 30 -10.568 0.879 -19.303 1.00 15.00 O ATOM 0 H TYR A 30 -11.567 -0.691 -12.973 1.00 15.00 H new ATOM 0 HA TYR A 30 -10.078 1.855 -13.162 1.00 15.00 H new ATOM 0 HB2 TYR A 30 -12.978 1.103 -13.682 1.00 15.00 H new ATOM 0 HB3 TYR A 30 -12.356 2.740 -13.756 1.00 15.00 H new ATOM 0 HD1 TYR A 30 -10.963 -0.516 -15.032 1.00 15.00 H new ATOM 0 HD2 TYR A 30 -12.308 3.411 -15.995 1.00 15.00 H new ATOM 0 HE1 TYR A 30 -10.303 -0.867 -17.369 1.00 15.00 H new ATOM 0 HE2 TYR A 30 -11.651 3.062 -18.337 1.00 15.00 H new ATOM 0 HH TYR A 30 -10.773 1.683 -19.825 1.00 15.00 H new ATOM 479 N PRO A 31 -10.394 1.948 -10.599 1.00 15.00 N ATOM 480 CA PRO A 31 -10.639 2.343 -9.208 1.00 15.00 C ATOM 481 C PRO A 31 -11.396 3.660 -9.101 1.00 15.00 C ATOM 482 O PRO A 31 -10.908 4.706 -9.530 1.00 15.00 O ATOM 483 CB PRO A 31 -9.231 2.487 -8.612 1.00 15.00 C ATOM 484 CG PRO A 31 -8.322 2.616 -9.785 1.00 15.00 C ATOM 485 CD PRO A 31 -8.957 1.814 -10.883 1.00 15.00 C ATOM 0 HA PRO A 31 -11.260 1.613 -8.689 1.00 15.00 H new ATOM 0 HB2 PRO A 31 -9.165 3.361 -7.965 1.00 15.00 H new ATOM 0 HB3 PRO A 31 -8.970 1.620 -8.005 1.00 15.00 H new ATOM 0 HG2 PRO A 31 -8.208 3.659 -10.079 1.00 15.00 H new ATOM 0 HG3 PRO A 31 -7.326 2.240 -9.551 1.00 15.00 H new ATOM 0 HD2 PRO A 31 -8.702 2.205 -11.868 1.00 15.00 H new ATOM 0 HD3 PRO A 31 -8.636 0.773 -10.860 1.00 15.00 H new ATOM 493 N SER A 32 -12.589 3.602 -8.520 1.00 15.00 N ATOM 494 CA SER A 32 -13.413 4.792 -8.349 1.00 15.00 C ATOM 495 C SER A 32 -12.708 5.803 -7.451 1.00 15.00 C ATOM 496 O SER A 32 -11.504 5.706 -7.217 1.00 15.00 O ATOM 497 CB SER A 32 -14.770 4.415 -7.752 1.00 15.00 C ATOM 498 OG SER A 32 -15.828 5.051 -8.448 1.00 15.00 O ATOM 0 H SER A 32 -13.007 2.744 -8.160 1.00 15.00 H new ATOM 0 HA SER A 32 -13.573 5.246 -9.327 1.00 15.00 H new ATOM 0 HB2 SER A 32 -14.901 3.334 -7.794 1.00 15.00 H new ATOM 0 HB3 SER A 32 -14.800 4.699 -6.700 1.00 15.00 H new ATOM 0 HG SER A 32 -16.685 4.792 -8.048 1.00 15.00 H new ATOM 504 N GLU A 33 -13.464 6.772 -6.947 1.00 15.00 N ATOM 505 CA GLU A 33 -12.905 7.794 -6.073 1.00 15.00 C ATOM 506 C GLU A 33 -12.393 7.175 -4.776 1.00 15.00 C ATOM 507 O GLU A 33 -11.330 7.545 -4.279 1.00 15.00 O ATOM 508 CB GLU A 33 -13.958 8.860 -5.761 1.00 15.00 C ATOM 509 CG GLU A 33 -14.152 9.870 -6.881 1.00 15.00 C ATOM 510 CD GLU A 33 -15.573 10.393 -6.954 1.00 15.00 C ATOM 511 OE1 GLU A 33 -15.932 11.254 -6.123 1.00 15.00 O ATOM 512 OE2 GLU A 33 -16.328 9.941 -7.841 1.00 15.00 O ATOM 0 H GLU A 33 -14.463 6.870 -7.129 1.00 15.00 H new ATOM 0 HA GLU A 33 -12.067 8.262 -6.590 1.00 15.00 H new ATOM 0 HB2 GLU A 33 -14.910 8.370 -5.556 1.00 15.00 H new ATOM 0 HB3 GLU A 33 -13.670 9.388 -4.852 1.00 15.00 H new ATOM 0 HG2 GLU A 33 -13.468 10.706 -6.734 1.00 15.00 H new ATOM 0 HG3 GLU A 33 -13.890 9.407 -7.832 1.00 15.00 H new ATOM 519 N GLU A 34 -13.159 6.234 -4.232 1.00 15.00 N ATOM 520 CA GLU A 34 -12.789 5.566 -2.990 1.00 15.00 C ATOM 521 C GLU A 34 -11.607 4.619 -3.193 1.00 15.00 C ATOM 522 O GLU A 34 -10.852 4.351 -2.260 1.00 15.00 O ATOM 523 CB GLU A 34 -13.983 4.791 -2.434 1.00 15.00 C ATOM 524 CG GLU A 34 -13.857 4.463 -0.957 1.00 15.00 C ATOM 525 CD GLU A 34 -14.753 5.325 -0.089 1.00 15.00 C ATOM 526 OE1 GLU A 34 -15.990 5.187 -0.193 1.00 15.00 O ATOM 527 OE2 GLU A 34 -14.218 6.136 0.694 1.00 15.00 O ATOM 0 H GLU A 34 -14.041 5.917 -4.633 1.00 15.00 H new ATOM 0 HA GLU A 34 -12.489 6.334 -2.277 1.00 15.00 H new ATOM 0 HB2 GLU A 34 -14.890 5.374 -2.593 1.00 15.00 H new ATOM 0 HB3 GLU A 34 -14.098 3.864 -2.996 1.00 15.00 H new ATOM 0 HG2 GLU A 34 -14.106 3.413 -0.799 1.00 15.00 H new ATOM 0 HG3 GLU A 34 -12.821 4.595 -0.647 1.00 15.00 H new ATOM 534 N ALA A 35 -11.456 4.111 -4.413 1.00 15.00 N ATOM 535 CA ALA A 35 -10.372 3.189 -4.728 1.00 15.00 C ATOM 536 C ALA A 35 -9.067 3.937 -4.977 1.00 15.00 C ATOM 537 O ALA A 35 -8.042 3.632 -4.368 1.00 15.00 O ATOM 538 CB ALA A 35 -10.738 2.341 -5.935 1.00 15.00 C ATOM 0 H ALA A 35 -12.071 4.323 -5.199 1.00 15.00 H new ATOM 0 HA ALA A 35 -10.223 2.534 -3.869 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -9.920 1.656 -6.160 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -11.640 1.769 -5.718 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -10.916 2.988 -6.794 1.00 15.00 H new ATOM 544 N LYS A 36 -9.111 4.925 -5.868 1.00 15.00 N ATOM 545 CA LYS A 36 -7.927 5.716 -6.180 1.00 15.00 C ATOM 546 C LYS A 36 -7.391 6.371 -4.918 1.00 15.00 C ATOM 547 O LYS A 36 -6.184 6.402 -4.680 1.00 15.00 O ATOM 548 CB LYS A 36 -8.257 6.779 -7.231 1.00 15.00 C ATOM 549 CG LYS A 36 -9.391 7.709 -6.826 1.00 15.00 C ATOM 550 CD LYS A 36 -8.864 9.003 -6.228 1.00 15.00 C ATOM 551 CE LYS A 36 -9.995 9.960 -5.886 1.00 15.00 C ATOM 552 NZ LYS A 36 -10.676 10.473 -7.107 1.00 15.00 N ATOM 0 H LYS A 36 -9.949 5.194 -6.383 1.00 15.00 H new ATOM 0 HA LYS A 36 -7.161 5.055 -6.586 1.00 15.00 H new ATOM 0 HB2 LYS A 36 -7.364 7.373 -7.427 1.00 15.00 H new ATOM 0 HB3 LYS A 36 -8.521 6.284 -8.165 1.00 15.00 H new ATOM 0 HG2 LYS A 36 -10.007 7.934 -7.697 1.00 15.00 H new ATOM 0 HG3 LYS A 36 -10.033 7.207 -6.102 1.00 15.00 H new ATOM 0 HD2 LYS A 36 -8.289 8.782 -5.329 1.00 15.00 H new ATOM 0 HD3 LYS A 36 -8.183 9.480 -6.933 1.00 15.00 H new ATOM 0 HE2 LYS A 36 -10.721 9.452 -5.252 1.00 15.00 H new ATOM 0 HE3 LYS A 36 -9.600 10.798 -5.311 1.00 15.00 H new ATOM 0 HZ1 LYS A 36 -11.407 11.161 -6.834 1.00 15.00 H new ATOM 0 HZ2 LYS A 36 -9.979 10.936 -7.725 1.00 15.00 H new ATOM 0 HZ3 LYS A 36 -11.118 9.681 -7.616 1.00 15.00 H new ATOM 566 N GLU A 37 -8.306 6.879 -4.103 1.00 15.00 N ATOM 567 CA GLU A 37 -7.944 7.520 -2.851 1.00 15.00 C ATOM 568 C GLU A 37 -7.324 6.506 -1.896 1.00 15.00 C ATOM 569 O GLU A 37 -6.496 6.858 -1.058 1.00 15.00 O ATOM 570 CB GLU A 37 -9.176 8.158 -2.208 1.00 15.00 C ATOM 571 CG GLU A 37 -9.367 9.621 -2.576 1.00 15.00 C ATOM 572 CD GLU A 37 -9.122 10.553 -1.406 1.00 15.00 C ATOM 573 OE1 GLU A 37 -9.723 10.332 -0.334 1.00 15.00 O ATOM 574 OE2 GLU A 37 -8.330 11.506 -1.563 1.00 15.00 O ATOM 0 H GLU A 37 -9.308 6.858 -4.290 1.00 15.00 H new ATOM 0 HA GLU A 37 -7.211 8.299 -3.060 1.00 15.00 H new ATOM 0 HB2 GLU A 37 -10.062 7.598 -2.507 1.00 15.00 H new ATOM 0 HB3 GLU A 37 -9.095 8.072 -1.124 1.00 15.00 H new ATOM 0 HG2 GLU A 37 -8.689 9.879 -3.389 1.00 15.00 H new ATOM 0 HG3 GLU A 37 -10.381 9.769 -2.948 1.00 15.00 H new ATOM 581 N GLU A 38 -7.725 5.244 -2.036 1.00 15.00 N ATOM 582 CA GLU A 38 -7.205 4.180 -1.193 1.00 15.00 C ATOM 583 C GLU A 38 -5.771 3.849 -1.589 1.00 15.00 C ATOM 584 O GLU A 38 -4.868 3.861 -0.752 1.00 15.00 O ATOM 585 CB GLU A 38 -8.115 2.951 -1.290 1.00 15.00 C ATOM 586 CG GLU A 38 -7.485 1.767 -1.987 1.00 15.00 C ATOM 587 CD GLU A 38 -8.350 0.523 -1.934 1.00 15.00 C ATOM 588 OE1 GLU A 38 -9.396 0.498 -2.616 1.00 15.00 O ATOM 589 OE2 GLU A 38 -7.982 -0.427 -1.211 1.00 15.00 O ATOM 0 H GLU A 38 -8.409 4.937 -2.727 1.00 15.00 H new ATOM 0 HA GLU A 38 -7.193 4.510 -0.154 1.00 15.00 H new ATOM 0 HB2 GLU A 38 -8.410 2.651 -0.285 1.00 15.00 H new ATOM 0 HB3 GLU A 38 -9.026 3.228 -1.821 1.00 15.00 H new ATOM 0 HG2 GLU A 38 -7.292 2.025 -3.028 1.00 15.00 H new ATOM 0 HG3 GLU A 38 -6.520 1.552 -1.528 1.00 15.00 H new ATOM 596 N LEU A 39 -5.565 3.572 -2.872 1.00 15.00 N ATOM 597 CA LEU A 39 -4.233 3.261 -3.372 1.00 15.00 C ATOM 598 C LEU A 39 -3.296 4.427 -3.098 1.00 15.00 C ATOM 599 O LEU A 39 -2.107 4.242 -2.835 1.00 15.00 O ATOM 600 CB LEU A 39 -4.273 2.976 -4.874 1.00 15.00 C ATOM 601 CG LEU A 39 -5.361 1.996 -5.320 1.00 15.00 C ATOM 602 CD1 LEU A 39 -5.357 1.851 -6.834 1.00 15.00 C ATOM 603 CD2 LEU A 39 -5.164 0.644 -4.652 1.00 15.00 C ATOM 0 H LEU A 39 -6.299 3.557 -3.580 1.00 15.00 H new ATOM 0 HA LEU A 39 -3.869 2.371 -2.858 1.00 15.00 H new ATOM 0 HB2 LEU A 39 -4.415 3.918 -5.403 1.00 15.00 H new ATOM 0 HB3 LEU A 39 -3.304 2.582 -5.179 1.00 15.00 H new ATOM 0 HG LEU A 39 -6.330 2.392 -5.016 1.00 15.00 H new ATOM 0 HD11 LEU A 39 -6.136 1.151 -7.135 1.00 15.00 H new ATOM 0 HD12 LEU A 39 -5.545 2.822 -7.293 1.00 15.00 H new ATOM 0 HD13 LEU A 39 -4.387 1.476 -7.161 1.00 15.00 H new ATOM 0 HD21 LEU A 39 -5.946 -0.041 -4.980 1.00 15.00 H new ATOM 0 HD22 LEU A 39 -4.189 0.241 -4.927 1.00 15.00 H new ATOM 0 HD23 LEU A 39 -5.215 0.762 -3.570 1.00 15.00 H new ATOM 615 N ALA A 40 -3.849 5.632 -3.162 1.00 15.00 N ATOM 616 CA ALA A 40 -3.080 6.843 -2.922 1.00 15.00 C ATOM 617 C ALA A 40 -2.418 6.818 -1.545 1.00 15.00 C ATOM 618 O ALA A 40 -1.274 7.244 -1.391 1.00 15.00 O ATOM 619 CB ALA A 40 -3.974 8.068 -3.059 1.00 15.00 C ATOM 0 H ALA A 40 -4.832 5.795 -3.379 1.00 15.00 H new ATOM 0 HA ALA A 40 -2.289 6.895 -3.670 1.00 15.00 H new ATOM 0 HB1 ALA A 40 -3.388 8.969 -2.877 1.00 15.00 H new ATOM 0 HB2 ALA A 40 -4.391 8.103 -4.066 1.00 15.00 H new ATOM 0 HB3 ALA A 40 -4.784 8.010 -2.332 1.00 15.00 H new ATOM 625 N LYS A 41 -3.147 6.324 -0.544 1.00 15.00 N ATOM 626 CA LYS A 41 -2.625 6.256 0.819 1.00 15.00 C ATOM 627 C LYS A 41 -1.612 5.126 0.973 1.00 15.00 C ATOM 628 O LYS A 41 -0.546 5.314 1.559 1.00 15.00 O ATOM 629 CB LYS A 41 -3.763 6.064 1.826 1.00 15.00 C ATOM 630 CG LYS A 41 -4.945 7.000 1.615 1.00 15.00 C ATOM 631 CD LYS A 41 -4.495 8.419 1.300 1.00 15.00 C ATOM 632 CE LYS A 41 -3.637 8.991 2.417 1.00 15.00 C ATOM 633 NZ LYS A 41 -3.383 10.447 2.232 1.00 15.00 N ATOM 0 H LYS A 41 -4.096 5.967 -0.651 1.00 15.00 H new ATOM 0 HA LYS A 41 -2.122 7.202 1.020 1.00 15.00 H new ATOM 0 HB2 LYS A 41 -4.114 5.034 1.769 1.00 15.00 H new ATOM 0 HB3 LYS A 41 -3.372 6.212 2.833 1.00 15.00 H new ATOM 0 HG2 LYS A 41 -5.564 6.626 0.799 1.00 15.00 H new ATOM 0 HG3 LYS A 41 -5.567 7.007 2.510 1.00 15.00 H new ATOM 0 HD2 LYS A 41 -3.931 8.425 0.367 1.00 15.00 H new ATOM 0 HD3 LYS A 41 -5.368 9.054 1.149 1.00 15.00 H new ATOM 0 HE2 LYS A 41 -4.131 8.828 3.375 1.00 15.00 H new ATOM 0 HE3 LYS A 41 -2.687 8.458 2.454 1.00 15.00 H new ATOM 0 HZ1 LYS A 41 -2.795 10.799 3.014 1.00 15.00 H new ATOM 0 HZ2 LYS A 41 -2.889 10.601 1.330 1.00 15.00 H new ATOM 0 HZ3 LYS A 41 -4.288 10.959 2.222 1.00 15.00 H new ATOM 647 N LYS A 42 -1.950 3.949 0.452 1.00 15.00 N ATOM 648 CA LYS A 42 -1.068 2.788 0.541 1.00 15.00 C ATOM 649 C LYS A 42 0.369 3.154 0.181 1.00 15.00 C ATOM 650 O LYS A 42 1.305 2.830 0.912 1.00 15.00 O ATOM 651 CB LYS A 42 -1.566 1.673 -0.382 1.00 15.00 C ATOM 652 CG LYS A 42 -2.194 0.504 0.360 1.00 15.00 C ATOM 653 CD LYS A 42 -3.573 0.175 -0.187 1.00 15.00 C ATOM 654 CE LYS A 42 -4.392 -0.627 0.812 1.00 15.00 C ATOM 655 NZ LYS A 42 -3.972 -2.055 0.856 1.00 15.00 N ATOM 0 H LYS A 42 -2.828 3.774 -0.036 1.00 15.00 H new ATOM 0 HA LYS A 42 -1.082 2.437 1.573 1.00 15.00 H new ATOM 0 HB2 LYS A 42 -2.297 2.087 -1.076 1.00 15.00 H new ATOM 0 HB3 LYS A 42 -0.731 1.307 -0.979 1.00 15.00 H new ATOM 0 HG2 LYS A 42 -1.549 -0.371 0.275 1.00 15.00 H new ATOM 0 HG3 LYS A 42 -2.269 0.743 1.421 1.00 15.00 H new ATOM 0 HD2 LYS A 42 -4.098 1.098 -0.432 1.00 15.00 H new ATOM 0 HD3 LYS A 42 -3.473 -0.390 -1.114 1.00 15.00 H new ATOM 0 HE2 LYS A 42 -4.287 -0.187 1.804 1.00 15.00 H new ATOM 0 HE3 LYS A 42 -5.448 -0.567 0.547 1.00 15.00 H new ATOM 0 HZ1 LYS A 42 -4.555 -2.567 1.549 1.00 15.00 H new ATOM 0 HZ2 LYS A 42 -4.096 -2.482 -0.084 1.00 15.00 H new ATOM 0 HZ3 LYS A 42 -2.972 -2.114 1.134 1.00 15.00 H new ATOM 669 N CYS A 43 0.535 3.828 -0.951 1.00 15.00 N ATOM 670 CA CYS A 43 1.857 4.236 -1.409 1.00 15.00 C ATOM 671 C CYS A 43 2.197 5.651 -0.937 1.00 15.00 C ATOM 672 O CYS A 43 3.340 6.091 -1.051 1.00 15.00 O ATOM 673 CB CYS A 43 1.936 4.165 -2.936 1.00 15.00 C ATOM 674 SG CYS A 43 1.058 2.757 -3.660 1.00 15.00 S ATOM 0 H CYS A 43 -0.229 4.103 -1.568 1.00 15.00 H new ATOM 0 HA CYS A 43 2.585 3.548 -0.978 1.00 15.00 H new ATOM 0 HB2 CYS A 43 1.529 5.086 -3.353 1.00 15.00 H new ATOM 0 HB3 CYS A 43 2.984 4.117 -3.233 1.00 15.00 H new ATOM 0 HG CYS A 43 1.092 2.844 -4.957 1.00 15.00 H new ATOM 680 N GLY A 44 1.201 6.360 -0.412 1.00 15.00 N ATOM 681 CA GLY A 44 1.428 7.714 0.060 1.00 15.00 C ATOM 682 C GLY A 44 1.922 8.627 -1.044 1.00 15.00 C ATOM 683 O GLY A 44 2.762 9.496 -0.814 1.00 15.00 O ATOM 0 H GLY A 44 0.244 6.022 -0.306 1.00 15.00 H new ATOM 0 HA2 GLY A 44 0.502 8.114 0.473 1.00 15.00 H new ATOM 0 HA3 GLY A 44 2.157 7.698 0.870 1.00 15.00 H new ATOM 687 N ILE A 45 1.401 8.418 -2.248 1.00 15.00 N ATOM 688 CA ILE A 45 1.787 9.211 -3.402 1.00 15.00 C ATOM 689 C ILE A 45 0.672 10.185 -3.792 1.00 15.00 C ATOM 690 O ILE A 45 0.162 10.927 -2.953 1.00 15.00 O ATOM 691 CB ILE A 45 2.156 8.276 -4.580 1.00 15.00 C ATOM 692 CG1 ILE A 45 1.013 7.294 -4.870 1.00 15.00 C ATOM 693 CG2 ILE A 45 3.431 7.514 -4.253 1.00 15.00 C ATOM 694 CD1 ILE A 45 1.334 6.298 -5.963 1.00 15.00 C ATOM 0 H ILE A 45 0.705 7.699 -2.448 1.00 15.00 H new ATOM 0 HA ILE A 45 2.663 9.806 -3.146 1.00 15.00 H new ATOM 0 HB ILE A 45 2.320 8.884 -5.470 1.00 15.00 H new ATOM 0 HG12 ILE A 45 0.770 6.752 -3.956 1.00 15.00 H new ATOM 0 HG13 ILE A 45 0.124 7.857 -5.153 1.00 15.00 H new ATOM 0 HG21 ILE A 45 3.686 6.858 -5.085 1.00 15.00 H new ATOM 0 HG22 ILE A 45 4.244 8.220 -4.085 1.00 15.00 H new ATOM 0 HG23 ILE A 45 3.278 6.917 -3.354 1.00 15.00 H new ATOM 0 HD11 ILE A 45 0.481 5.636 -6.114 1.00 15.00 H new ATOM 0 HD12 ILE A 45 1.548 6.831 -6.889 1.00 15.00 H new ATOM 0 HD13 ILE A 45 2.204 5.709 -5.674 1.00 15.00 H new ATOM 706 N THR A 46 0.283 10.151 -5.050 1.00 15.00 N ATOM 707 CA THR A 46 -0.775 10.974 -5.572 1.00 15.00 C ATOM 708 C THR A 46 -1.474 10.147 -6.606 1.00 15.00 C ATOM 709 O THR A 46 -0.836 9.480 -7.413 1.00 15.00 O ATOM 710 CB THR A 46 -0.261 12.267 -6.190 1.00 15.00 C ATOM 711 OG1 THR A 46 0.675 11.999 -7.219 1.00 15.00 O ATOM 712 CG2 THR A 46 0.397 13.193 -5.191 1.00 15.00 C ATOM 0 H THR A 46 0.705 9.537 -5.747 1.00 15.00 H new ATOM 0 HA THR A 46 -1.442 11.277 -4.765 1.00 15.00 H new ATOM 0 HB THR A 46 -1.146 12.765 -6.587 1.00 15.00 H new ATOM 0 HG1 THR A 46 1.490 11.620 -6.829 1.00 15.00 H new ATOM 0 HG21 THR A 46 0.739 14.094 -5.700 1.00 15.00 H new ATOM 0 HG22 THR A 46 -0.322 13.464 -4.418 1.00 15.00 H new ATOM 0 HG23 THR A 46 1.249 12.689 -4.734 1.00 15.00 H new ATOM 720 N VAL A 47 -2.770 10.130 -6.545 1.00 15.00 N ATOM 721 CA VAL A 47 -3.535 9.323 -7.427 1.00 15.00 C ATOM 722 C VAL A 47 -3.125 9.426 -8.868 1.00 15.00 C ATOM 723 O VAL A 47 -3.250 8.458 -9.597 1.00 15.00 O ATOM 724 CB VAL A 47 -5.009 9.589 -7.216 1.00 15.00 C ATOM 725 CG1 VAL A 47 -5.780 9.669 -8.513 1.00 15.00 C ATOM 726 CG2 VAL A 47 -5.476 8.483 -6.344 1.00 15.00 C ATOM 0 H VAL A 47 -3.320 10.676 -5.882 1.00 15.00 H new ATOM 0 HA VAL A 47 -3.327 8.284 -7.173 1.00 15.00 H new ATOM 0 HB VAL A 47 -5.177 10.563 -6.756 1.00 15.00 H new ATOM 0 HG11 VAL A 47 -6.832 9.861 -8.300 1.00 15.00 H new ATOM 0 HG12 VAL A 47 -5.380 10.478 -9.125 1.00 15.00 H new ATOM 0 HG13 VAL A 47 -5.686 8.726 -9.051 1.00 15.00 H new ATOM 0 HG21 VAL A 47 -6.541 8.603 -6.143 1.00 15.00 H new ATOM 0 HG22 VAL A 47 -5.306 7.529 -6.844 1.00 15.00 H new ATOM 0 HG23 VAL A 47 -4.925 8.503 -5.404 1.00 15.00 H new ATOM 736 N SER A 48 -2.597 10.549 -9.290 1.00 15.00 N ATOM 737 CA SER A 48 -2.155 10.634 -10.671 1.00 15.00 C ATOM 738 C SER A 48 -1.139 9.524 -10.919 1.00 15.00 C ATOM 739 O SER A 48 -1.082 8.952 -12.007 1.00 15.00 O ATOM 740 CB SER A 48 -1.565 12.009 -10.992 1.00 15.00 C ATOM 741 OG SER A 48 -2.468 12.787 -11.756 1.00 15.00 O ATOM 0 H SER A 48 -2.464 11.389 -8.728 1.00 15.00 H new ATOM 0 HA SER A 48 -3.011 10.506 -11.333 1.00 15.00 H new ATOM 0 HB2 SER A 48 -1.325 12.530 -10.065 1.00 15.00 H new ATOM 0 HB3 SER A 48 -0.631 11.888 -11.540 1.00 15.00 H new ATOM 0 HG SER A 48 -2.067 13.661 -11.946 1.00 15.00 H new ATOM 747 N GLN A 49 -0.390 9.169 -9.870 1.00 15.00 N ATOM 748 CA GLN A 49 0.555 8.064 -9.957 1.00 15.00 C ATOM 749 C GLN A 49 -0.256 6.808 -10.247 1.00 15.00 C ATOM 750 O GLN A 49 0.118 5.971 -11.066 1.00 15.00 O ATOM 751 CB GLN A 49 1.343 7.903 -8.650 1.00 15.00 C ATOM 752 CG GLN A 49 2.700 8.589 -8.664 1.00 15.00 C ATOM 753 CD GLN A 49 2.591 10.097 -8.782 1.00 15.00 C ATOM 754 OE1 GLN A 49 2.743 10.820 -7.797 1.00 15.00 O ATOM 755 NE2 GLN A 49 2.328 10.580 -9.991 1.00 15.00 N ATOM 0 H GLN A 49 -0.423 9.630 -8.960 1.00 15.00 H new ATOM 0 HA GLN A 49 1.285 8.251 -10.745 1.00 15.00 H new ATOM 0 HB2 GLN A 49 0.751 8.305 -7.828 1.00 15.00 H new ATOM 0 HB3 GLN A 49 1.485 6.841 -8.451 1.00 15.00 H new ATOM 0 HG2 GLN A 49 3.239 8.338 -7.751 1.00 15.00 H new ATOM 0 HG3 GLN A 49 3.288 8.205 -9.497 1.00 15.00 H new ATOM 0 HE21 GLN A 49 2.210 9.944 -10.780 1.00 15.00 H new ATOM 0 HE22 GLN A 49 2.245 11.587 -10.131 1.00 15.00 H new ATOM 764 N VAL A 50 -1.412 6.739 -9.586 1.00 15.00 N ATOM 765 CA VAL A 50 -2.365 5.662 -9.758 1.00 15.00 C ATOM 766 C VAL A 50 -3.189 5.949 -11.011 1.00 15.00 C ATOM 767 O VAL A 50 -3.205 5.164 -11.956 1.00 15.00 O ATOM 768 CB VAL A 50 -3.293 5.571 -8.524 1.00 15.00 C ATOM 769 CG1 VAL A 50 -4.441 4.597 -8.752 1.00 15.00 C ATOM 770 CG2 VAL A 50 -2.493 5.186 -7.286 1.00 15.00 C ATOM 0 H VAL A 50 -1.709 7.442 -8.910 1.00 15.00 H new ATOM 0 HA VAL A 50 -1.841 4.712 -9.862 1.00 15.00 H new ATOM 0 HB VAL A 50 -3.732 6.556 -8.365 1.00 15.00 H new ATOM 0 HG11 VAL A 50 -5.070 4.561 -7.863 1.00 15.00 H new ATOM 0 HG12 VAL A 50 -5.035 4.928 -9.604 1.00 15.00 H new ATOM 0 HG13 VAL A 50 -4.041 3.603 -8.953 1.00 15.00 H new ATOM 0 HG21 VAL A 50 -3.160 5.126 -6.426 1.00 15.00 H new ATOM 0 HG22 VAL A 50 -2.019 4.218 -7.446 1.00 15.00 H new ATOM 0 HG23 VAL A 50 -1.727 5.939 -7.099 1.00 15.00 H new ATOM 780 N SER A 51 -3.851 7.107 -11.006 1.00 15.00 N ATOM 781 CA SER A 51 -4.669 7.556 -12.129 1.00 15.00 C ATOM 782 C SER A 51 -4.048 7.160 -13.465 1.00 15.00 C ATOM 783 O SER A 51 -4.709 6.583 -14.329 1.00 15.00 O ATOM 784 CB SER A 51 -4.844 9.075 -12.073 1.00 15.00 C ATOM 785 OG SER A 51 -4.090 9.724 -13.085 1.00 15.00 O ATOM 0 H SER A 51 -3.834 7.759 -10.222 1.00 15.00 H new ATOM 0 HA SER A 51 -5.642 7.071 -12.049 1.00 15.00 H new ATOM 0 HB2 SER A 51 -5.899 9.325 -12.187 1.00 15.00 H new ATOM 0 HB3 SER A 51 -4.533 9.442 -11.095 1.00 15.00 H new ATOM 0 HG SER A 51 -4.212 10.694 -13.013 1.00 15.00 H new ATOM 791 N ASN A 52 -2.773 7.482 -13.620 1.00 15.00 N ATOM 792 CA ASN A 52 -2.044 7.171 -14.850 1.00 15.00 C ATOM 793 C ASN A 52 -1.671 5.690 -14.933 1.00 15.00 C ATOM 794 O ASN A 52 -1.760 5.078 -15.998 1.00 15.00 O ATOM 795 CB ASN A 52 -0.781 8.028 -14.952 1.00 15.00 C ATOM 796 CG ASN A 52 -1.023 9.327 -15.696 1.00 15.00 C ATOM 797 OD1 ASN A 52 -0.707 9.445 -16.880 1.00 15.00 O ATOM 798 ND2 ASN A 52 -1.585 10.310 -15.004 1.00 15.00 N ATOM 0 H ASN A 52 -2.217 7.959 -12.911 1.00 15.00 H new ATOM 0 HA ASN A 52 -2.707 7.398 -15.685 1.00 15.00 H new ATOM 0 HB2 ASN A 52 -0.413 8.249 -13.950 1.00 15.00 H new ATOM 0 HB3 ASN A 52 -0.001 7.461 -15.460 1.00 15.00 H new ATOM 0 HD21 ASN A 52 -1.771 11.207 -15.452 1.00 15.00 H new ATOM 0 HD22 ASN A 52 -1.831 10.168 -14.024 1.00 15.00 H new ATOM 805 N TRP A 53 -1.247 5.120 -13.806 1.00 15.00 N ATOM 806 CA TRP A 53 -0.850 3.712 -13.754 1.00 15.00 C ATOM 807 C TRP A 53 -1.877 2.818 -14.429 1.00 15.00 C ATOM 808 O TRP A 53 -1.559 2.070 -15.348 1.00 15.00 O ATOM 809 CB TRP A 53 -0.687 3.259 -12.303 1.00 15.00 C ATOM 810 CG TRP A 53 -0.066 1.900 -12.156 1.00 15.00 C ATOM 811 CD1 TRP A 53 1.240 1.620 -11.866 1.00 15.00 C ATOM 812 CD2 TRP A 53 -0.728 0.635 -12.282 1.00 15.00 C ATOM 813 NE1 TRP A 53 1.428 0.259 -11.803 1.00 15.00 N ATOM 814 CE2 TRP A 53 0.235 -0.367 -12.056 1.00 15.00 C ATOM 815 CE3 TRP A 53 -2.041 0.253 -12.564 1.00 15.00 C ATOM 816 CZ2 TRP A 53 -0.080 -1.726 -12.103 1.00 15.00 C ATOM 817 CZ3 TRP A 53 -2.351 -1.092 -12.612 1.00 15.00 C ATOM 818 CH2 TRP A 53 -1.373 -2.067 -12.382 1.00 15.00 C ATOM 0 H TRP A 53 -1.169 5.611 -12.915 1.00 15.00 H new ATOM 0 HA TRP A 53 0.099 3.625 -14.284 1.00 15.00 H new ATOM 0 HB2 TRP A 53 -0.074 3.987 -11.772 1.00 15.00 H new ATOM 0 HB3 TRP A 53 -1.665 3.255 -11.822 1.00 15.00 H new ATOM 0 HD1 TRP A 53 2.011 2.359 -11.709 1.00 15.00 H new ATOM 0 HE1 TRP A 53 2.312 -0.209 -11.601 1.00 15.00 H new ATOM 0 HE3 TRP A 53 -2.803 0.998 -12.742 1.00 15.00 H new ATOM 0 HZ2 TRP A 53 0.672 -2.481 -11.925 1.00 15.00 H new ATOM 0 HZ3 TRP A 53 -3.364 -1.396 -12.830 1.00 15.00 H new ATOM 0 HH2 TRP A 53 -1.647 -3.111 -12.426 1.00 15.00 H new ATOM 829 N PHE A 54 -3.106 2.891 -13.947 1.00 15.00 N ATOM 830 CA PHE A 54 -4.181 2.071 -14.478 1.00 15.00 C ATOM 831 C PHE A 54 -4.564 2.507 -15.882 1.00 15.00 C ATOM 832 O PHE A 54 -5.038 1.706 -16.679 1.00 15.00 O ATOM 833 CB PHE A 54 -5.395 2.115 -13.547 1.00 15.00 C ATOM 834 CG PHE A 54 -5.069 1.670 -12.150 1.00 15.00 C ATOM 835 CD1 PHE A 54 -4.228 2.425 -11.357 1.00 15.00 C ATOM 836 CD2 PHE A 54 -5.585 0.490 -11.638 1.00 15.00 C ATOM 837 CE1 PHE A 54 -3.902 2.027 -10.082 1.00 15.00 C ATOM 838 CE2 PHE A 54 -5.263 0.078 -10.359 1.00 15.00 C ATOM 839 CZ PHE A 54 -4.419 0.849 -9.577 1.00 15.00 C ATOM 0 H PHE A 54 -3.384 3.512 -13.187 1.00 15.00 H new ATOM 0 HA PHE A 54 -3.824 1.043 -14.536 1.00 15.00 H new ATOM 0 HB2 PHE A 54 -5.789 3.131 -13.518 1.00 15.00 H new ATOM 0 HB3 PHE A 54 -6.182 1.479 -13.952 1.00 15.00 H new ATOM 0 HD1 PHE A 54 -3.818 3.346 -11.746 1.00 15.00 H new ATOM 0 HD2 PHE A 54 -6.245 -0.113 -12.244 1.00 15.00 H new ATOM 0 HE1 PHE A 54 -3.244 2.633 -9.477 1.00 15.00 H new ATOM 0 HE2 PHE A 54 -5.669 -0.844 -9.970 1.00 15.00 H new ATOM 0 HZ PHE A 54 -4.166 0.531 -8.576 1.00 15.00 H new ATOM 849 N GLY A 55 -4.349 3.778 -16.184 1.00 15.00 N ATOM 850 CA GLY A 55 -4.678 4.288 -17.504 1.00 15.00 C ATOM 851 C GLY A 55 -4.202 3.378 -18.628 1.00 15.00 C ATOM 852 O GLY A 55 -4.987 2.980 -19.487 1.00 15.00 O ATOM 0 H GLY A 55 -3.954 4.466 -15.543 1.00 15.00 H new ATOM 0 HA2 GLY A 55 -5.758 4.415 -17.580 1.00 15.00 H new ATOM 0 HA3 GLY A 55 -4.231 5.274 -17.628 1.00 15.00 H new ATOM 856 N ASN A 56 -2.916 3.035 -18.607 1.00 15.00 N ATOM 857 CA ASN A 56 -2.334 2.156 -19.606 1.00 15.00 C ATOM 858 C ASN A 56 -2.249 0.751 -19.056 1.00 15.00 C ATOM 859 O ASN A 56 -2.680 -0.207 -19.686 1.00 15.00 O ATOM 860 CB ASN A 56 -0.947 2.650 -20.020 1.00 15.00 C ATOM 861 CG ASN A 56 -0.232 1.680 -20.941 1.00 15.00 C ATOM 862 OD1 ASN A 56 0.301 0.607 -20.367 1.00 15.00 O flip ATOM 863 ND2 ASN A 56 -0.160 1.891 -22.151 1.00 15.00 N flip ATOM 0 H ASN A 56 -2.256 3.359 -17.900 1.00 15.00 H new ATOM 0 HA ASN A 56 -2.971 2.158 -20.491 1.00 15.00 H new ATOM 0 HB2 ASN A 56 -1.043 3.615 -20.519 1.00 15.00 H new ATOM 0 HB3 ASN A 56 -0.342 2.811 -19.128 1.00 15.00 H new ATOM 0 HD21 ASN A 56 -0.584 2.729 -22.549 1.00 15.00 H new ATOM 0 HD22 ASN A 56 0.324 1.228 -22.756 1.00 15.00 H new ATOM 870 N LYS A 57 -1.691 0.639 -17.857 1.00 15.00 N ATOM 871 CA LYS A 57 -1.550 -0.649 -17.208 1.00 15.00 C ATOM 872 C LYS A 57 -2.895 -1.366 -17.126 1.00 15.00 C ATOM 873 O LYS A 57 -2.944 -2.576 -16.902 1.00 15.00 O ATOM 874 CB LYS A 57 -0.930 -0.486 -15.822 1.00 15.00 C ATOM 875 CG LYS A 57 0.038 -1.598 -15.464 1.00 15.00 C ATOM 876 CD LYS A 57 -0.591 -2.960 -15.680 1.00 15.00 C ATOM 877 CE LYS A 57 0.305 -4.078 -15.173 1.00 15.00 C ATOM 878 NZ LYS A 57 -0.251 -5.423 -15.486 1.00 15.00 N ATOM 0 H LYS A 57 -1.330 1.427 -17.318 1.00 15.00 H new ATOM 0 HA LYS A 57 -0.880 -1.264 -17.809 1.00 15.00 H new ATOM 0 HB2 LYS A 57 -0.408 0.470 -15.775 1.00 15.00 H new ATOM 0 HB3 LYS A 57 -1.725 -0.452 -15.077 1.00 15.00 H new ATOM 0 HG2 LYS A 57 0.939 -1.510 -16.071 1.00 15.00 H new ATOM 0 HG3 LYS A 57 0.344 -1.496 -14.423 1.00 15.00 H new ATOM 0 HD2 LYS A 57 -1.552 -3.003 -15.168 1.00 15.00 H new ATOM 0 HD3 LYS A 57 -0.789 -3.105 -16.742 1.00 15.00 H new ATOM 0 HE2 LYS A 57 1.294 -3.981 -15.621 1.00 15.00 H new ATOM 0 HE3 LYS A 57 0.432 -3.980 -14.095 1.00 15.00 H new ATOM 0 HZ1 LYS A 57 0.390 -6.157 -15.123 1.00 15.00 H new ATOM 0 HZ2 LYS A 57 -1.184 -5.526 -15.038 1.00 15.00 H new ATOM 0 HZ3 LYS A 57 -0.349 -5.527 -16.516 1.00 15.00 H new