USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=12 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 27 SER OG : rot 85:sc= 1.04 USER MOD Set 1.2: A 28 ASN : amide:sc= 1.7 K(o=2.7,f=-0.94) USER MOD Single : A 13 GLN : amide:sc= -2.95 X(o=-3,f=-3.4!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -2.62 K(o=-2.6,f=-4.2!) USER MOD Single : A 21 TYR OH : rot 30:sc= -1.62 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 77:sc= 1.01 USER MOD Single : A 25 HIS : no HD1:sc=-0.00991 X(o=-0.0099,f=-0.028) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.082 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -130:sc= -0.542 USER MOD Single : A 46 THR OG1 : rot 180:sc= -2.3 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -0.465 X(o=-0.47,f=0) USER MOD Single : A 56 ASN :FLIP amide:sc= -0.387 F(o=-1.3,f=-0.39) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N GLN A 13 7.004 -1.100 -3.243 1.00 15.00 N ATOM 187 CA GLN A 13 6.178 -2.209 -3.710 1.00 15.00 C ATOM 188 C GLN A 13 4.814 -1.725 -4.206 1.00 15.00 C ATOM 189 O GLN A 13 3.884 -2.519 -4.346 1.00 15.00 O ATOM 190 CB GLN A 13 5.995 -3.239 -2.595 1.00 15.00 C ATOM 191 CG GLN A 13 7.096 -4.287 -2.554 1.00 15.00 C ATOM 192 CD GLN A 13 7.001 -5.277 -3.699 1.00 15.00 C ATOM 193 OE1 GLN A 13 6.416 -6.351 -3.558 1.00 15.00 O ATOM 194 NE2 GLN A 13 7.579 -4.920 -4.841 1.00 15.00 N ATOM 0 HA GLN A 13 6.694 -2.675 -4.550 1.00 15.00 H new ATOM 0 HB2 GLN A 13 5.959 -2.723 -1.636 1.00 15.00 H new ATOM 0 HB3 GLN A 13 5.034 -3.737 -2.725 1.00 15.00 H new ATOM 0 HG2 GLN A 13 8.066 -3.791 -2.587 1.00 15.00 H new ATOM 0 HG3 GLN A 13 7.045 -4.825 -1.608 1.00 15.00 H new ATOM 0 HE21 GLN A 13 8.053 -4.020 -4.913 1.00 15.00 H new ATOM 0 HE22 GLN A 13 7.548 -5.546 -5.646 1.00 15.00 H new ATOM 203 N ALA A 14 4.692 -0.425 -4.468 1.00 15.00 N ATOM 204 CA ALA A 14 3.433 0.138 -4.942 1.00 15.00 C ATOM 205 C ALA A 14 2.976 -0.547 -6.224 1.00 15.00 C ATOM 206 O ALA A 14 1.839 -1.001 -6.324 1.00 15.00 O ATOM 207 CB ALA A 14 3.569 1.639 -5.159 1.00 15.00 C ATOM 0 H ALA A 14 5.446 0.253 -4.360 1.00 15.00 H new ATOM 0 HA ALA A 14 2.676 -0.036 -4.178 1.00 15.00 H new ATOM 0 HB1 ALA A 14 2.620 2.043 -5.513 1.00 15.00 H new ATOM 0 HB2 ALA A 14 3.840 2.119 -4.219 1.00 15.00 H new ATOM 0 HB3 ALA A 14 4.344 1.831 -5.901 1.00 15.00 H new ATOM 213 N THR A 15 3.870 -0.630 -7.203 1.00 15.00 N ATOM 214 CA THR A 15 3.547 -1.277 -8.472 1.00 15.00 C ATOM 215 C THR A 15 3.029 -2.689 -8.224 1.00 15.00 C ATOM 216 O THR A 15 2.261 -3.225 -9.020 1.00 15.00 O ATOM 217 CB THR A 15 4.780 -1.318 -9.375 1.00 15.00 C ATOM 218 OG1 THR A 15 5.111 -0.022 -9.833 1.00 15.00 O ATOM 219 CG2 THR A 15 4.615 -2.205 -10.591 1.00 15.00 C ATOM 0 H THR A 15 4.819 -0.260 -7.145 1.00 15.00 H new ATOM 0 HA THR A 15 2.769 -0.700 -8.971 1.00 15.00 H new ATOM 0 HB THR A 15 5.572 -1.734 -8.752 1.00 15.00 H new ATOM 0 HG1 THR A 15 5.903 -0.071 -10.408 1.00 15.00 H new ATOM 0 HG21 THR A 15 5.530 -2.184 -11.184 1.00 15.00 H new ATOM 0 HG22 THR A 15 4.414 -3.227 -10.271 1.00 15.00 H new ATOM 0 HG23 THR A 15 3.783 -1.843 -11.195 1.00 15.00 H new ATOM 227 N GLU A 16 3.430 -3.273 -7.099 1.00 15.00 N ATOM 228 CA GLU A 16 2.977 -4.607 -6.734 1.00 15.00 C ATOM 229 C GLU A 16 1.593 -4.493 -6.123 1.00 15.00 C ATOM 230 O GLU A 16 0.740 -5.361 -6.296 1.00 15.00 O ATOM 231 CB GLU A 16 3.947 -5.263 -5.749 1.00 15.00 C ATOM 232 CG GLU A 16 5.061 -6.041 -6.428 1.00 15.00 C ATOM 233 CD GLU A 16 4.548 -7.234 -7.211 1.00 15.00 C ATOM 234 OE1 GLU A 16 4.005 -7.030 -8.316 1.00 15.00 O ATOM 235 OE2 GLU A 16 4.690 -8.373 -6.717 1.00 15.00 O ATOM 0 H GLU A 16 4.066 -2.843 -6.427 1.00 15.00 H new ATOM 0 HA GLU A 16 2.940 -5.236 -7.623 1.00 15.00 H new ATOM 0 HB2 GLU A 16 4.386 -4.493 -5.115 1.00 15.00 H new ATOM 0 HB3 GLU A 16 3.391 -5.935 -5.095 1.00 15.00 H new ATOM 0 HG2 GLU A 16 5.605 -5.377 -7.100 1.00 15.00 H new ATOM 0 HG3 GLU A 16 5.771 -6.384 -5.675 1.00 15.00 H new ATOM 242 N ILE A 17 1.381 -3.377 -5.438 1.00 15.00 N ATOM 243 CA ILE A 17 0.108 -3.072 -4.821 1.00 15.00 C ATOM 244 C ILE A 17 -0.912 -2.789 -5.911 1.00 15.00 C ATOM 245 O ILE A 17 -2.002 -3.361 -5.946 1.00 15.00 O ATOM 246 CB ILE A 17 0.246 -1.823 -3.920 1.00 15.00 C ATOM 247 CG1 ILE A 17 0.946 -2.153 -2.596 1.00 15.00 C ATOM 248 CG2 ILE A 17 -1.112 -1.187 -3.662 1.00 15.00 C ATOM 249 CD1 ILE A 17 0.773 -3.583 -2.142 1.00 15.00 C ATOM 0 H ILE A 17 2.092 -2.659 -5.297 1.00 15.00 H new ATOM 0 HA ILE A 17 -0.214 -3.919 -4.215 1.00 15.00 H new ATOM 0 HB ILE A 17 0.869 -1.105 -4.454 1.00 15.00 H new ATOM 0 HG12 ILE A 17 2.011 -1.943 -2.699 1.00 15.00 H new ATOM 0 HG13 ILE A 17 0.564 -1.489 -1.821 1.00 15.00 H new ATOM 0 HG21 ILE A 17 -0.988 -0.311 -3.026 1.00 15.00 H new ATOM 0 HG22 ILE A 17 -1.559 -0.887 -4.610 1.00 15.00 H new ATOM 0 HG23 ILE A 17 -1.762 -1.907 -3.165 1.00 15.00 H new ATOM 0 HD11 ILE A 17 1.299 -3.731 -1.199 1.00 15.00 H new ATOM 0 HD12 ILE A 17 -0.287 -3.795 -2.004 1.00 15.00 H new ATOM 0 HD13 ILE A 17 1.182 -4.256 -2.895 1.00 15.00 H new ATOM 261 N LEU A 18 -0.520 -1.893 -6.802 1.00 15.00 N ATOM 262 CA LEU A 18 -1.339 -1.486 -7.928 1.00 15.00 C ATOM 263 C LEU A 18 -1.555 -2.649 -8.884 1.00 15.00 C ATOM 264 O LEU A 18 -2.672 -2.902 -9.333 1.00 15.00 O ATOM 265 CB LEU A 18 -0.629 -0.356 -8.654 1.00 15.00 C ATOM 266 CG LEU A 18 -0.307 0.862 -7.786 1.00 15.00 C ATOM 267 CD1 LEU A 18 0.445 1.909 -8.593 1.00 15.00 C ATOM 268 CD2 LEU A 18 -1.581 1.451 -7.196 1.00 15.00 C ATOM 0 H LEU A 18 0.385 -1.424 -6.762 1.00 15.00 H new ATOM 0 HA LEU A 18 -2.313 -1.156 -7.567 1.00 15.00 H new ATOM 0 HB2 LEU A 18 0.300 -0.740 -9.075 1.00 15.00 H new ATOM 0 HB3 LEU A 18 -1.249 -0.034 -9.491 1.00 15.00 H new ATOM 0 HG LEU A 18 0.332 0.539 -6.964 1.00 15.00 H new ATOM 0 HD11 LEU A 18 0.665 2.768 -7.959 1.00 15.00 H new ATOM 0 HD12 LEU A 18 1.377 1.483 -8.963 1.00 15.00 H new ATOM 0 HD13 LEU A 18 -0.168 2.228 -9.436 1.00 15.00 H new ATOM 0 HD21 LEU A 18 -1.331 2.316 -6.582 1.00 15.00 H new ATOM 0 HD22 LEU A 18 -2.247 1.758 -8.002 1.00 15.00 H new ATOM 0 HD23 LEU A 18 -2.078 0.701 -6.581 1.00 15.00 H new ATOM 280 N ASN A 19 -0.472 -3.354 -9.188 1.00 15.00 N ATOM 281 CA ASN A 19 -0.536 -4.498 -10.088 1.00 15.00 C ATOM 282 C ASN A 19 -1.379 -5.595 -9.463 1.00 15.00 C ATOM 283 O ASN A 19 -2.267 -6.155 -10.105 1.00 15.00 O ATOM 284 CB ASN A 19 0.866 -5.025 -10.399 1.00 15.00 C ATOM 285 CG ASN A 19 0.845 -6.191 -11.367 1.00 15.00 C ATOM 286 OD1 ASN A 19 -0.205 -6.779 -11.627 1.00 15.00 O ATOM 287 ND2 ASN A 19 2.009 -6.533 -11.908 1.00 15.00 N ATOM 0 H ASN A 19 0.460 -3.154 -8.825 1.00 15.00 H new ATOM 0 HA ASN A 19 -0.995 -4.179 -11.024 1.00 15.00 H new ATOM 0 HB2 ASN A 19 1.469 -4.219 -10.818 1.00 15.00 H new ATOM 0 HB3 ASN A 19 1.348 -5.335 -9.472 1.00 15.00 H new ATOM 0 HD21 ASN A 19 2.056 -7.310 -12.567 1.00 15.00 H new ATOM 0 HD22 ASN A 19 2.855 -6.018 -11.665 1.00 15.00 H new ATOM 294 N GLU A 20 -1.104 -5.884 -8.197 1.00 15.00 N ATOM 295 CA GLU A 20 -1.849 -6.899 -7.477 1.00 15.00 C ATOM 296 C GLU A 20 -3.280 -6.431 -7.256 1.00 15.00 C ATOM 297 O GLU A 20 -4.203 -7.241 -7.201 1.00 15.00 O ATOM 298 CB GLU A 20 -1.184 -7.210 -6.136 1.00 15.00 C ATOM 299 CG GLU A 20 -1.795 -8.401 -5.417 1.00 15.00 C ATOM 300 CD GLU A 20 -0.748 -9.345 -4.856 1.00 15.00 C ATOM 301 OE1 GLU A 20 0.253 -8.855 -4.293 1.00 15.00 O ATOM 302 OE2 GLU A 20 -0.929 -10.575 -4.982 1.00 15.00 O ATOM 0 H GLU A 20 -0.372 -5.429 -7.652 1.00 15.00 H new ATOM 0 HA GLU A 20 -1.858 -7.811 -8.074 1.00 15.00 H new ATOM 0 HB2 GLU A 20 -0.124 -7.401 -6.301 1.00 15.00 H new ATOM 0 HB3 GLU A 20 -1.254 -6.333 -5.493 1.00 15.00 H new ATOM 0 HG2 GLU A 20 -2.429 -8.044 -4.605 1.00 15.00 H new ATOM 0 HG3 GLU A 20 -2.438 -8.947 -6.108 1.00 15.00 H new ATOM 309 N TYR A 21 -3.463 -5.115 -7.138 1.00 15.00 N ATOM 310 CA TYR A 21 -4.798 -4.563 -6.935 1.00 15.00 C ATOM 311 C TYR A 21 -5.555 -4.479 -8.253 1.00 15.00 C ATOM 312 O TYR A 21 -6.778 -4.602 -8.288 1.00 15.00 O ATOM 313 CB TYR A 21 -4.729 -3.178 -6.295 1.00 15.00 C ATOM 314 CG TYR A 21 -6.096 -2.576 -6.054 1.00 15.00 C ATOM 315 CD1 TYR A 21 -7.039 -3.246 -5.286 1.00 15.00 C ATOM 316 CD2 TYR A 21 -6.446 -1.350 -6.604 1.00 15.00 C ATOM 317 CE1 TYR A 21 -8.294 -2.711 -5.070 1.00 15.00 C ATOM 318 CE2 TYR A 21 -7.700 -0.807 -6.391 1.00 15.00 C ATOM 319 CZ TYR A 21 -8.620 -1.491 -5.625 1.00 15.00 C ATOM 320 OH TYR A 21 -9.868 -0.954 -5.413 1.00 15.00 O ATOM 0 H TYR A 21 -2.715 -4.423 -7.179 1.00 15.00 H new ATOM 0 HA TYR A 21 -5.330 -5.234 -6.261 1.00 15.00 H new ATOM 0 HB2 TYR A 21 -4.195 -3.247 -5.347 1.00 15.00 H new ATOM 0 HB3 TYR A 21 -4.152 -2.513 -6.938 1.00 15.00 H new ATOM 0 HD1 TYR A 21 -6.787 -4.201 -4.850 1.00 15.00 H new ATOM 0 HD2 TYR A 21 -5.729 -0.813 -7.207 1.00 15.00 H new ATOM 0 HE1 TYR A 21 -9.016 -3.245 -4.470 1.00 15.00 H new ATOM 0 HE2 TYR A 21 -7.958 0.149 -6.823 1.00 15.00 H new ATOM 0 HH TYR A 21 -10.208 -1.250 -4.543 1.00 15.00 H new ATOM 330 N PHE A 22 -4.817 -4.255 -9.332 1.00 15.00 N ATOM 331 CA PHE A 22 -5.409 -4.138 -10.658 1.00 15.00 C ATOM 332 C PHE A 22 -5.646 -5.511 -11.281 1.00 15.00 C ATOM 333 O PHE A 22 -6.694 -5.759 -11.876 1.00 15.00 O ATOM 334 CB PHE A 22 -4.499 -3.303 -11.559 1.00 15.00 C ATOM 335 CG PHE A 22 -5.003 -3.162 -12.965 1.00 15.00 C ATOM 336 CD1 PHE A 22 -6.329 -2.845 -13.209 1.00 15.00 C ATOM 337 CD2 PHE A 22 -4.150 -3.349 -14.041 1.00 15.00 C ATOM 338 CE1 PHE A 22 -6.797 -2.716 -14.503 1.00 15.00 C ATOM 339 CE2 PHE A 22 -4.613 -3.221 -15.337 1.00 15.00 C ATOM 340 CZ PHE A 22 -5.938 -2.905 -15.568 1.00 15.00 C ATOM 0 H PHE A 22 -3.803 -4.150 -9.314 1.00 15.00 H new ATOM 0 HA PHE A 22 -6.375 -3.643 -10.558 1.00 15.00 H new ATOM 0 HB2 PHE A 22 -4.383 -2.311 -11.123 1.00 15.00 H new ATOM 0 HB3 PHE A 22 -3.509 -3.758 -11.582 1.00 15.00 H new ATOM 0 HD1 PHE A 22 -7.004 -2.697 -12.379 1.00 15.00 H new ATOM 0 HD2 PHE A 22 -3.114 -3.597 -13.865 1.00 15.00 H new ATOM 0 HE1 PHE A 22 -7.833 -2.468 -14.681 1.00 15.00 H new ATOM 0 HE2 PHE A 22 -3.940 -3.368 -16.168 1.00 15.00 H new ATOM 0 HZ PHE A 22 -6.302 -2.806 -16.580 1.00 15.00 H new ATOM 350 N TYR A 23 -4.666 -6.396 -11.143 1.00 15.00 N ATOM 351 CA TYR A 23 -4.765 -7.740 -11.695 1.00 15.00 C ATOM 352 C TYR A 23 -5.778 -8.582 -10.917 1.00 15.00 C ATOM 353 O TYR A 23 -6.783 -9.016 -11.468 1.00 15.00 O ATOM 354 CB TYR A 23 -3.397 -8.426 -11.669 1.00 15.00 C ATOM 355 CG TYR A 23 -2.481 -8.010 -12.802 1.00 15.00 C ATOM 356 CD1 TYR A 23 -2.602 -6.762 -13.402 1.00 15.00 C ATOM 357 CD2 TYR A 23 -1.495 -8.869 -13.269 1.00 15.00 C ATOM 358 CE1 TYR A 23 -1.766 -6.384 -14.435 1.00 15.00 C ATOM 359 CE2 TYR A 23 -0.655 -8.497 -14.301 1.00 15.00 C ATOM 360 CZ TYR A 23 -0.795 -7.254 -14.881 1.00 15.00 C ATOM 361 OH TYR A 23 0.040 -6.880 -15.909 1.00 15.00 O ATOM 0 H TYR A 23 -3.792 -6.206 -10.652 1.00 15.00 H new ATOM 0 HA TYR A 23 -5.107 -7.654 -12.726 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.909 -8.205 -10.720 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.542 -9.506 -11.709 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -3.362 -6.077 -13.055 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -1.383 -9.844 -12.818 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -1.873 -5.411 -14.891 1.00 15.00 H new ATOM 0 HE2 TYR A 23 0.108 -9.177 -14.652 1.00 15.00 H new ATOM 0 HH TYR A 23 0.668 -7.607 -16.101 1.00 15.00 H new ATOM 371 N SER A 24 -5.501 -8.793 -9.628 1.00 15.00 N ATOM 372 CA SER A 24 -6.385 -9.556 -8.746 1.00 15.00 C ATOM 373 C SER A 24 -7.832 -9.249 -9.066 1.00 15.00 C ATOM 374 O SER A 24 -8.703 -10.119 -9.071 1.00 15.00 O ATOM 375 CB SER A 24 -6.094 -9.231 -7.280 1.00 15.00 C ATOM 376 OG SER A 24 -4.780 -9.619 -6.922 1.00 15.00 O ATOM 0 H SER A 24 -4.661 -8.441 -9.169 1.00 15.00 H new ATOM 0 HA SER A 24 -6.202 -10.618 -8.910 1.00 15.00 H new ATOM 0 HB2 SER A 24 -6.220 -8.162 -7.110 1.00 15.00 H new ATOM 0 HB3 SER A 24 -6.814 -9.742 -6.641 1.00 15.00 H new ATOM 0 HG SER A 24 -4.139 -8.963 -7.269 1.00 15.00 H new ATOM 382 N HIS A 25 -8.053 -7.970 -9.304 1.00 15.00 N ATOM 383 CA HIS A 25 -9.357 -7.434 -9.600 1.00 15.00 C ATOM 384 C HIS A 25 -9.508 -7.133 -11.087 1.00 15.00 C ATOM 385 O HIS A 25 -10.189 -6.184 -11.473 1.00 15.00 O ATOM 386 CB HIS A 25 -9.518 -6.162 -8.792 1.00 15.00 C ATOM 387 CG HIS A 25 -9.786 -6.415 -7.347 1.00 15.00 C ATOM 388 ND1 HIS A 25 -10.892 -7.099 -6.895 1.00 15.00 N ATOM 389 CD2 HIS A 25 -9.068 -6.094 -6.244 1.00 15.00 C ATOM 390 CE1 HIS A 25 -10.842 -7.189 -5.580 1.00 15.00 C ATOM 391 NE2 HIS A 25 -9.747 -6.588 -5.159 1.00 15.00 N ATOM 0 H HIS A 25 -7.314 -7.266 -9.296 1.00 15.00 H new ATOM 0 HA HIS A 25 -10.125 -8.163 -9.340 1.00 15.00 H new ATOM 0 HB2 HIS A 25 -8.613 -5.561 -8.888 1.00 15.00 H new ATOM 0 HB3 HIS A 25 -10.336 -5.575 -9.209 1.00 15.00 H new ATOM 0 HD2 HIS A 25 -8.135 -5.551 -6.223 1.00 15.00 H new ATOM 0 HE1 HIS A 25 -11.576 -7.674 -4.953 1.00 15.00 H new ATOM 0 HE2 HIS A 25 -9.453 -6.504 -4.186 1.00 15.00 H new ATOM 400 N LEU A 26 -8.860 -7.942 -11.909 1.00 15.00 N ATOM 401 CA LEU A 26 -8.905 -7.770 -13.352 1.00 15.00 C ATOM 402 C LEU A 26 -10.289 -8.106 -13.901 1.00 15.00 C ATOM 403 O LEU A 26 -10.716 -7.553 -14.914 1.00 15.00 O ATOM 404 CB LEU A 26 -7.828 -8.637 -14.011 1.00 15.00 C ATOM 405 CG LEU A 26 -7.956 -8.824 -15.526 1.00 15.00 C ATOM 406 CD1 LEU A 26 -8.325 -7.514 -16.208 1.00 15.00 C ATOM 407 CD2 LEU A 26 -6.658 -9.375 -16.097 1.00 15.00 C ATOM 0 H LEU A 26 -8.292 -8.730 -11.598 1.00 15.00 H new ATOM 0 HA LEU A 26 -8.705 -6.724 -13.586 1.00 15.00 H new ATOM 0 HB2 LEU A 26 -6.854 -8.196 -13.800 1.00 15.00 H new ATOM 0 HB3 LEU A 26 -7.842 -9.620 -13.540 1.00 15.00 H new ATOM 0 HG LEU A 26 -8.756 -9.539 -15.717 1.00 15.00 H new ATOM 0 HD11 LEU A 26 -8.410 -7.675 -17.283 1.00 15.00 H new ATOM 0 HD12 LEU A 26 -9.278 -7.157 -15.818 1.00 15.00 H new ATOM 0 HD13 LEU A 26 -7.552 -6.771 -16.012 1.00 15.00 H new ATOM 0 HD21 LEU A 26 -6.760 -9.504 -17.174 1.00 15.00 H new ATOM 0 HD22 LEU A 26 -5.845 -8.679 -15.890 1.00 15.00 H new ATOM 0 HD23 LEU A 26 -6.437 -10.338 -15.636 1.00 15.00 H new ATOM 419 N SER A 27 -10.996 -9.001 -13.218 1.00 15.00 N ATOM 420 CA SER A 27 -12.338 -9.387 -13.637 1.00 15.00 C ATOM 421 C SER A 27 -13.238 -8.158 -13.741 1.00 15.00 C ATOM 422 O SER A 27 -14.211 -8.147 -14.495 1.00 15.00 O ATOM 423 CB SER A 27 -12.937 -10.392 -12.652 1.00 15.00 C ATOM 424 OG SER A 27 -13.195 -9.784 -11.398 1.00 15.00 O ATOM 0 H SER A 27 -10.663 -9.470 -12.376 1.00 15.00 H new ATOM 0 HA SER A 27 -12.269 -9.856 -14.619 1.00 15.00 H new ATOM 0 HB2 SER A 27 -13.862 -10.799 -13.060 1.00 15.00 H new ATOM 0 HB3 SER A 27 -12.252 -11.229 -12.520 1.00 15.00 H new ATOM 0 HG SER A 27 -14.071 -9.345 -11.421 1.00 15.00 H new ATOM 430 N ASN A 28 -12.899 -7.124 -12.975 1.00 15.00 N ATOM 431 CA ASN A 28 -13.662 -5.882 -12.971 1.00 15.00 C ATOM 432 C ASN A 28 -12.994 -4.850 -12.066 1.00 15.00 C ATOM 433 O ASN A 28 -13.531 -4.488 -11.018 1.00 15.00 O ATOM 434 CB ASN A 28 -15.099 -6.138 -12.508 1.00 15.00 C ATOM 435 CG ASN A 28 -15.167 -7.063 -11.309 1.00 15.00 C ATOM 436 OD1 ASN A 28 -15.535 -8.232 -11.433 1.00 15.00 O ATOM 437 ND2 ASN A 28 -14.814 -6.544 -10.139 1.00 15.00 N ATOM 0 H ASN A 28 -12.096 -7.124 -12.346 1.00 15.00 H new ATOM 0 HA ASN A 28 -13.688 -5.491 -13.988 1.00 15.00 H new ATOM 0 HB2 ASN A 28 -15.571 -5.188 -12.257 1.00 15.00 H new ATOM 0 HB3 ASN A 28 -15.670 -6.571 -13.329 1.00 15.00 H new ATOM 0 HD21 ASN A 28 -14.841 -7.119 -9.297 1.00 15.00 H new ATOM 0 HD22 ASN A 28 -14.515 -5.570 -10.082 1.00 15.00 H new ATOM 444 N PRO A 29 -11.802 -4.365 -12.457 1.00 15.00 N ATOM 445 CA PRO A 29 -11.057 -3.376 -11.672 1.00 15.00 C ATOM 446 C PRO A 29 -11.776 -2.030 -11.599 1.00 15.00 C ATOM 447 O PRO A 29 -12.537 -1.781 -10.663 1.00 15.00 O ATOM 448 CB PRO A 29 -9.722 -3.251 -12.417 1.00 15.00 C ATOM 449 CG PRO A 29 -10.010 -3.707 -13.806 1.00 15.00 C ATOM 450 CD PRO A 29 -11.089 -4.746 -13.689 1.00 15.00 C ATOM 0 HA PRO A 29 -10.941 -3.683 -10.633 1.00 15.00 H new ATOM 0 HB2 PRO A 29 -9.359 -2.223 -12.407 1.00 15.00 H new ATOM 0 HB3 PRO A 29 -8.952 -3.866 -11.952 1.00 15.00 H new ATOM 0 HG2 PRO A 29 -10.337 -2.875 -14.429 1.00 15.00 H new ATOM 0 HG3 PRO A 29 -9.117 -4.123 -14.272 1.00 15.00 H new ATOM 0 HD2 PRO A 29 -11.751 -4.736 -14.555 1.00 15.00 H new ATOM 0 HD3 PRO A 29 -10.673 -5.751 -13.617 1.00 15.00 H new ATOM 458 N TYR A 30 -11.538 -1.166 -12.587 1.00 15.00 N ATOM 459 CA TYR A 30 -12.165 0.153 -12.632 1.00 15.00 C ATOM 460 C TYR A 30 -12.228 0.789 -11.243 1.00 15.00 C ATOM 461 O TYR A 30 -13.279 1.273 -10.819 1.00 15.00 O ATOM 462 CB TYR A 30 -13.569 0.042 -13.228 1.00 15.00 C ATOM 463 CG TYR A 30 -13.594 0.100 -14.741 1.00 15.00 C ATOM 464 CD1 TYR A 30 -12.509 -0.335 -15.493 1.00 15.00 C ATOM 465 CD2 TYR A 30 -14.706 0.589 -15.416 1.00 15.00 C ATOM 466 CE1 TYR A 30 -12.531 -0.284 -16.874 1.00 15.00 C ATOM 467 CE2 TYR A 30 -14.735 0.642 -16.797 1.00 15.00 C ATOM 468 CZ TYR A 30 -13.646 0.205 -17.521 1.00 15.00 C ATOM 469 OH TYR A 30 -13.672 0.257 -18.896 1.00 15.00 O ATOM 0 H TYR A 30 -10.913 -1.359 -13.369 1.00 15.00 H new ATOM 0 HA TYR A 30 -11.554 0.797 -13.265 1.00 15.00 H new ATOM 0 HB2 TYR A 30 -14.020 -0.895 -12.902 1.00 15.00 H new ATOM 0 HB3 TYR A 30 -14.187 0.848 -12.832 1.00 15.00 H new ATOM 0 HD1 TYR A 30 -11.634 -0.719 -14.990 1.00 15.00 H new ATOM 0 HD2 TYR A 30 -15.561 0.933 -14.853 1.00 15.00 H new ATOM 0 HE1 TYR A 30 -11.679 -0.625 -17.443 1.00 15.00 H new ATOM 0 HE2 TYR A 30 -15.607 1.024 -17.307 1.00 15.00 H new ATOM 0 HH TYR A 30 -14.530 0.626 -19.193 1.00 15.00 H new ATOM 479 N PRO A 31 -11.098 0.798 -10.514 1.00 15.00 N ATOM 480 CA PRO A 31 -11.028 1.378 -9.170 1.00 15.00 C ATOM 481 C PRO A 31 -11.471 2.834 -9.151 1.00 15.00 C ATOM 482 O PRO A 31 -10.726 3.725 -9.561 1.00 15.00 O ATOM 483 CB PRO A 31 -9.545 1.262 -8.791 1.00 15.00 C ATOM 484 CG PRO A 31 -8.827 0.983 -10.068 1.00 15.00 C ATOM 485 CD PRO A 31 -9.803 0.250 -10.940 1.00 15.00 C ATOM 0 HA PRO A 31 -11.692 0.865 -8.474 1.00 15.00 H new ATOM 0 HB2 PRO A 31 -9.184 2.182 -8.331 1.00 15.00 H new ATOM 0 HB3 PRO A 31 -9.386 0.461 -8.069 1.00 15.00 H new ATOM 0 HG2 PRO A 31 -8.499 1.908 -10.542 1.00 15.00 H new ATOM 0 HG3 PRO A 31 -7.935 0.382 -9.891 1.00 15.00 H new ATOM 0 HD2 PRO A 31 -9.615 0.432 -11.998 1.00 15.00 H new ATOM 0 HD3 PRO A 31 -9.751 -0.828 -10.788 1.00 15.00 H new ATOM 493 N SER A 32 -12.689 3.072 -8.674 1.00 15.00 N ATOM 494 CA SER A 32 -13.232 4.424 -8.602 1.00 15.00 C ATOM 495 C SER A 32 -12.262 5.362 -7.894 1.00 15.00 C ATOM 496 O SER A 32 -11.190 4.947 -7.455 1.00 15.00 O ATOM 497 CB SER A 32 -14.577 4.417 -7.872 1.00 15.00 C ATOM 498 OG SER A 32 -15.269 3.199 -8.087 1.00 15.00 O ATOM 0 H SER A 32 -13.319 2.346 -8.332 1.00 15.00 H new ATOM 0 HA SER A 32 -13.380 4.784 -9.620 1.00 15.00 H new ATOM 0 HB2 SER A 32 -14.415 4.563 -6.804 1.00 15.00 H new ATOM 0 HB3 SER A 32 -15.187 5.251 -8.219 1.00 15.00 H new ATOM 0 HG SER A 32 -16.124 3.220 -7.609 1.00 15.00 H new ATOM 504 N GLU A 33 -12.642 6.629 -7.785 1.00 15.00 N ATOM 505 CA GLU A 33 -11.801 7.624 -7.131 1.00 15.00 C ATOM 506 C GLU A 33 -11.362 7.146 -5.749 1.00 15.00 C ATOM 507 O GLU A 33 -10.233 7.388 -5.329 1.00 15.00 O ATOM 508 CB GLU A 33 -12.546 8.956 -7.010 1.00 15.00 C ATOM 509 CG GLU A 33 -13.827 8.866 -6.196 1.00 15.00 C ATOM 510 CD GLU A 33 -13.645 9.344 -4.769 1.00 15.00 C ATOM 511 OE1 GLU A 33 -12.687 8.891 -4.109 1.00 15.00 O ATOM 512 OE2 GLU A 33 -14.461 10.171 -4.312 1.00 15.00 O ATOM 0 H GLU A 33 -13.526 6.992 -8.141 1.00 15.00 H new ATOM 0 HA GLU A 33 -10.912 7.768 -7.745 1.00 15.00 H new ATOM 0 HB2 GLU A 33 -11.885 9.692 -6.552 1.00 15.00 H new ATOM 0 HB3 GLU A 33 -12.785 9.321 -8.009 1.00 15.00 H new ATOM 0 HG2 GLU A 33 -14.602 9.461 -6.679 1.00 15.00 H new ATOM 0 HG3 GLU A 33 -14.176 7.833 -6.188 1.00 15.00 H new ATOM 519 N GLU A 34 -12.262 6.462 -5.050 1.00 15.00 N ATOM 520 CA GLU A 34 -11.968 5.950 -3.717 1.00 15.00 C ATOM 521 C GLU A 34 -10.773 5.000 -3.738 1.00 15.00 C ATOM 522 O GLU A 34 -9.771 5.233 -3.062 1.00 15.00 O ATOM 523 CB GLU A 34 -13.192 5.233 -3.145 1.00 15.00 C ATOM 524 CG GLU A 34 -13.382 5.451 -1.653 1.00 15.00 C ATOM 525 CD GLU A 34 -14.098 6.751 -1.342 1.00 15.00 C ATOM 526 OE1 GLU A 34 -13.413 7.782 -1.177 1.00 15.00 O ATOM 527 OE2 GLU A 34 -15.345 6.738 -1.262 1.00 15.00 O ATOM 0 H GLU A 34 -13.202 6.249 -5.385 1.00 15.00 H new ATOM 0 HA GLU A 34 -11.716 6.799 -3.081 1.00 15.00 H new ATOM 0 HB2 GLU A 34 -14.083 5.577 -3.670 1.00 15.00 H new ATOM 0 HB3 GLU A 34 -13.100 4.164 -3.339 1.00 15.00 H new ATOM 0 HG2 GLU A 34 -13.950 4.619 -1.237 1.00 15.00 H new ATOM 0 HG3 GLU A 34 -12.409 5.450 -1.162 1.00 15.00 H new ATOM 534 N ALA A 35 -10.889 3.927 -4.515 1.00 15.00 N ATOM 535 CA ALA A 35 -9.823 2.936 -4.623 1.00 15.00 C ATOM 536 C ALA A 35 -8.497 3.586 -5.002 1.00 15.00 C ATOM 537 O ALA A 35 -7.478 3.369 -4.346 1.00 15.00 O ATOM 538 CB ALA A 35 -10.197 1.869 -5.639 1.00 15.00 C ATOM 0 H ALA A 35 -11.713 3.721 -5.080 1.00 15.00 H new ATOM 0 HA ALA A 35 -9.699 2.469 -3.646 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -9.393 1.136 -5.710 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -11.114 1.372 -5.324 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -10.352 2.333 -6.613 1.00 15.00 H new ATOM 544 N LYS A 36 -8.516 4.386 -6.063 1.00 15.00 N ATOM 545 CA LYS A 36 -7.316 5.067 -6.527 1.00 15.00 C ATOM 546 C LYS A 36 -6.732 5.937 -5.416 1.00 15.00 C ATOM 547 O LYS A 36 -5.586 5.747 -5.010 1.00 15.00 O ATOM 548 CB LYS A 36 -7.644 5.902 -7.774 1.00 15.00 C ATOM 549 CG LYS A 36 -6.689 7.057 -8.034 1.00 15.00 C ATOM 550 CD LYS A 36 -7.346 8.390 -7.728 1.00 15.00 C ATOM 551 CE LYS A 36 -8.417 8.731 -8.752 1.00 15.00 C ATOM 552 NZ LYS A 36 -8.969 10.098 -8.545 1.00 15.00 N ATOM 0 H LYS A 36 -9.351 4.578 -6.617 1.00 15.00 H new ATOM 0 HA LYS A 36 -6.563 4.326 -6.796 1.00 15.00 H new ATOM 0 HB2 LYS A 36 -7.645 5.246 -8.644 1.00 15.00 H new ATOM 0 HB3 LYS A 36 -8.654 6.299 -7.674 1.00 15.00 H new ATOM 0 HG2 LYS A 36 -5.796 6.939 -7.421 1.00 15.00 H new ATOM 0 HG3 LYS A 36 -6.366 7.038 -9.075 1.00 15.00 H new ATOM 0 HD2 LYS A 36 -7.789 8.358 -6.733 1.00 15.00 H new ATOM 0 HD3 LYS A 36 -6.590 9.175 -7.715 1.00 15.00 H new ATOM 0 HE2 LYS A 36 -7.997 8.657 -9.755 1.00 15.00 H new ATOM 0 HE3 LYS A 36 -9.224 8.001 -8.690 1.00 15.00 H new ATOM 0 HZ1 LYS A 36 -9.696 10.291 -9.263 1.00 15.00 H new ATOM 0 HZ2 LYS A 36 -9.393 10.161 -7.598 1.00 15.00 H new ATOM 0 HZ3 LYS A 36 -8.204 10.798 -8.629 1.00 15.00 H new ATOM 566 N GLU A 37 -7.526 6.878 -4.916 1.00 15.00 N ATOM 567 CA GLU A 37 -7.072 7.750 -3.841 1.00 15.00 C ATOM 568 C GLU A 37 -6.622 6.914 -2.648 1.00 15.00 C ATOM 569 O GLU A 37 -5.628 7.228 -1.996 1.00 15.00 O ATOM 570 CB GLU A 37 -8.180 8.718 -3.421 1.00 15.00 C ATOM 571 CG GLU A 37 -7.772 10.179 -3.497 1.00 15.00 C ATOM 572 CD GLU A 37 -7.657 10.826 -2.131 1.00 15.00 C ATOM 573 OE1 GLU A 37 -8.525 10.559 -1.273 1.00 15.00 O ATOM 574 OE2 GLU A 37 -6.700 11.600 -1.918 1.00 15.00 O ATOM 0 H GLU A 37 -8.479 7.055 -5.235 1.00 15.00 H new ATOM 0 HA GLU A 37 -6.228 8.336 -4.205 1.00 15.00 H new ATOM 0 HB2 GLU A 37 -9.050 8.559 -4.057 1.00 15.00 H new ATOM 0 HB3 GLU A 37 -8.485 8.487 -2.400 1.00 15.00 H new ATOM 0 HG2 GLU A 37 -6.816 10.258 -4.014 1.00 15.00 H new ATOM 0 HG3 GLU A 37 -8.503 10.726 -4.093 1.00 15.00 H new ATOM 581 N GLU A 38 -7.358 5.838 -2.380 1.00 15.00 N ATOM 582 CA GLU A 38 -7.034 4.943 -1.275 1.00 15.00 C ATOM 583 C GLU A 38 -5.597 4.448 -1.396 1.00 15.00 C ATOM 584 O GLU A 38 -4.788 4.634 -0.486 1.00 15.00 O ATOM 585 CB GLU A 38 -7.997 3.755 -1.252 1.00 15.00 C ATOM 586 CG GLU A 38 -9.223 3.984 -0.382 1.00 15.00 C ATOM 587 CD GLU A 38 -9.763 2.699 0.215 1.00 15.00 C ATOM 588 OE1 GLU A 38 -8.955 1.901 0.736 1.00 15.00 O ATOM 589 OE2 GLU A 38 -10.993 2.491 0.160 1.00 15.00 O ATOM 0 H GLU A 38 -8.183 5.566 -2.914 1.00 15.00 H new ATOM 0 HA GLU A 38 -7.137 5.497 -0.342 1.00 15.00 H new ATOM 0 HB2 GLU A 38 -8.319 3.539 -2.271 1.00 15.00 H new ATOM 0 HB3 GLU A 38 -7.466 2.874 -0.892 1.00 15.00 H new ATOM 0 HG2 GLU A 38 -8.970 4.675 0.422 1.00 15.00 H new ATOM 0 HG3 GLU A 38 -10.003 4.459 -0.977 1.00 15.00 H new ATOM 596 N LEU A 39 -5.281 3.831 -2.530 1.00 15.00 N ATOM 597 CA LEU A 39 -3.936 3.328 -2.771 1.00 15.00 C ATOM 598 C LEU A 39 -2.942 4.478 -2.772 1.00 15.00 C ATOM 599 O LEU A 39 -1.833 4.362 -2.249 1.00 15.00 O ATOM 600 CB LEU A 39 -3.871 2.593 -4.108 1.00 15.00 C ATOM 601 CG LEU A 39 -4.933 1.512 -4.305 1.00 15.00 C ATOM 602 CD1 LEU A 39 -5.086 1.175 -5.780 1.00 15.00 C ATOM 603 CD2 LEU A 39 -4.579 0.268 -3.506 1.00 15.00 C ATOM 0 H LEU A 39 -5.937 3.668 -3.294 1.00 15.00 H new ATOM 0 HA LEU A 39 -3.681 2.631 -1.973 1.00 15.00 H new ATOM 0 HB2 LEU A 39 -3.965 3.323 -4.912 1.00 15.00 H new ATOM 0 HB3 LEU A 39 -2.886 2.136 -4.206 1.00 15.00 H new ATOM 0 HG LEU A 39 -5.886 1.895 -3.941 1.00 15.00 H new ATOM 0 HD11 LEU A 39 -5.847 0.403 -5.900 1.00 15.00 H new ATOM 0 HD12 LEU A 39 -5.386 2.068 -6.328 1.00 15.00 H new ATOM 0 HD13 LEU A 39 -4.136 0.811 -6.171 1.00 15.00 H new ATOM 0 HD21 LEU A 39 -5.346 -0.492 -3.657 1.00 15.00 H new ATOM 0 HD22 LEU A 39 -3.615 -0.117 -3.840 1.00 15.00 H new ATOM 0 HD23 LEU A 39 -4.522 0.520 -2.447 1.00 15.00 H new ATOM 615 N ALA A 40 -3.351 5.592 -3.368 1.00 15.00 N ATOM 616 CA ALA A 40 -2.505 6.774 -3.447 1.00 15.00 C ATOM 617 C ALA A 40 -1.964 7.167 -2.073 1.00 15.00 C ATOM 618 O ALA A 40 -0.786 7.496 -1.932 1.00 15.00 O ATOM 619 CB ALA A 40 -3.277 7.932 -4.060 1.00 15.00 C ATOM 0 H ALA A 40 -4.267 5.700 -3.805 1.00 15.00 H new ATOM 0 HA ALA A 40 -1.654 6.535 -4.085 1.00 15.00 H new ATOM 0 HB1 ALA A 40 -2.634 8.810 -4.114 1.00 15.00 H new ATOM 0 HB2 ALA A 40 -3.605 7.660 -5.063 1.00 15.00 H new ATOM 0 HB3 ALA A 40 -4.147 8.157 -3.443 1.00 15.00 H new ATOM 625 N LYS A 41 -2.832 7.138 -1.065 1.00 15.00 N ATOM 626 CA LYS A 41 -2.439 7.498 0.294 1.00 15.00 C ATOM 627 C LYS A 41 -1.612 6.392 0.946 1.00 15.00 C ATOM 628 O LYS A 41 -0.740 6.665 1.770 1.00 15.00 O ATOM 629 CB LYS A 41 -3.674 7.796 1.152 1.00 15.00 C ATOM 630 CG LYS A 41 -4.646 8.789 0.527 1.00 15.00 C ATOM 631 CD LYS A 41 -3.924 9.898 -0.226 1.00 15.00 C ATOM 632 CE LYS A 41 -3.035 10.714 0.699 1.00 15.00 C ATOM 633 NZ LYS A 41 -3.265 12.176 0.541 1.00 15.00 N ATOM 0 H LYS A 41 -3.811 6.869 -1.164 1.00 15.00 H new ATOM 0 HA LYS A 41 -1.823 8.395 0.230 1.00 15.00 H new ATOM 0 HB2 LYS A 41 -4.201 6.862 1.346 1.00 15.00 H new ATOM 0 HB3 LYS A 41 -3.347 8.184 2.117 1.00 15.00 H new ATOM 0 HG2 LYS A 41 -5.313 8.262 -0.155 1.00 15.00 H new ATOM 0 HG3 LYS A 41 -5.269 9.227 1.307 1.00 15.00 H new ATOM 0 HD2 LYS A 41 -3.320 9.464 -1.023 1.00 15.00 H new ATOM 0 HD3 LYS A 41 -4.655 10.553 -0.700 1.00 15.00 H new ATOM 0 HE2 LYS A 41 -3.225 10.426 1.733 1.00 15.00 H new ATOM 0 HE3 LYS A 41 -1.989 10.486 0.492 1.00 15.00 H new ATOM 0 HZ1 LYS A 41 -2.640 12.698 1.188 1.00 15.00 H new ATOM 0 HZ2 LYS A 41 -3.059 12.456 -0.439 1.00 15.00 H new ATOM 0 HZ3 LYS A 41 -4.257 12.397 0.763 1.00 15.00 H new ATOM 647 N LYS A 42 -1.892 5.144 0.579 1.00 15.00 N ATOM 648 CA LYS A 42 -1.171 4.002 1.138 1.00 15.00 C ATOM 649 C LYS A 42 0.339 4.232 1.109 1.00 15.00 C ATOM 650 O LYS A 42 1.011 4.134 2.135 1.00 15.00 O ATOM 651 CB LYS A 42 -1.515 2.728 0.363 1.00 15.00 C ATOM 652 CG LYS A 42 -2.328 1.728 1.169 1.00 15.00 C ATOM 653 CD LYS A 42 -3.625 1.368 0.463 1.00 15.00 C ATOM 654 CE LYS A 42 -4.693 0.921 1.448 1.00 15.00 C ATOM 655 NZ LYS A 42 -5.988 1.622 1.217 1.00 15.00 N ATOM 0 H LYS A 42 -2.611 4.897 -0.101 1.00 15.00 H new ATOM 0 HA LYS A 42 -1.480 3.888 2.177 1.00 15.00 H new ATOM 0 HB2 LYS A 42 -2.072 2.998 -0.534 1.00 15.00 H new ATOM 0 HB3 LYS A 42 -0.591 2.252 0.034 1.00 15.00 H new ATOM 0 HG2 LYS A 42 -1.739 0.826 1.332 1.00 15.00 H new ATOM 0 HG3 LYS A 42 -2.551 2.146 2.151 1.00 15.00 H new ATOM 0 HD2 LYS A 42 -3.985 2.230 -0.099 1.00 15.00 H new ATOM 0 HD3 LYS A 42 -3.439 0.572 -0.258 1.00 15.00 H new ATOM 0 HE2 LYS A 42 -4.842 -0.155 1.359 1.00 15.00 H new ATOM 0 HE3 LYS A 42 -4.352 1.113 2.465 1.00 15.00 H new ATOM 0 HZ1 LYS A 42 -6.691 1.290 1.908 1.00 15.00 H new ATOM 0 HZ2 LYS A 42 -5.852 2.647 1.326 1.00 15.00 H new ATOM 0 HZ3 LYS A 42 -6.326 1.418 0.255 1.00 15.00 H new ATOM 669 N CYS A 43 0.864 4.528 -0.074 1.00 15.00 N ATOM 670 CA CYS A 43 2.294 4.763 -0.239 1.00 15.00 C ATOM 671 C CYS A 43 2.640 6.247 -0.118 1.00 15.00 C ATOM 672 O CYS A 43 3.770 6.650 -0.392 1.00 15.00 O ATOM 673 CB CYS A 43 2.760 4.232 -1.595 1.00 15.00 C ATOM 674 SG CYS A 43 3.197 2.477 -1.587 1.00 15.00 S ATOM 0 H CYS A 43 0.321 4.611 -0.934 1.00 15.00 H new ATOM 0 HA CYS A 43 2.811 4.231 0.560 1.00 15.00 H new ATOM 0 HB2 CYS A 43 1.971 4.396 -2.329 1.00 15.00 H new ATOM 0 HB3 CYS A 43 3.624 4.810 -1.922 1.00 15.00 H new ATOM 0 HG CYS A 43 4.365 2.318 -2.136 1.00 15.00 H new ATOM 680 N GLY A 44 1.666 7.059 0.290 1.00 15.00 N ATOM 681 CA GLY A 44 1.902 8.487 0.432 1.00 15.00 C ATOM 682 C GLY A 44 2.594 9.081 -0.780 1.00 15.00 C ATOM 683 O GLY A 44 3.622 9.746 -0.654 1.00 15.00 O ATOM 0 H GLY A 44 0.721 6.755 0.524 1.00 15.00 H new ATOM 0 HA2 GLY A 44 0.951 8.996 0.590 1.00 15.00 H new ATOM 0 HA3 GLY A 44 2.510 8.666 1.319 1.00 15.00 H new ATOM 687 N ILE A 45 2.032 8.831 -1.957 1.00 15.00 N ATOM 688 CA ILE A 45 2.600 9.331 -3.201 1.00 15.00 C ATOM 689 C ILE A 45 1.781 10.491 -3.764 1.00 15.00 C ATOM 690 O ILE A 45 1.782 11.596 -3.222 1.00 15.00 O ATOM 691 CB ILE A 45 2.730 8.194 -4.248 1.00 15.00 C ATOM 692 CG1 ILE A 45 1.524 7.250 -4.180 1.00 15.00 C ATOM 693 CG2 ILE A 45 4.016 7.417 -4.029 1.00 15.00 C ATOM 694 CD1 ILE A 45 1.312 6.447 -5.445 1.00 15.00 C ATOM 0 H ILE A 45 1.180 8.283 -2.075 1.00 15.00 H new ATOM 0 HA ILE A 45 3.598 9.707 -2.977 1.00 15.00 H new ATOM 0 HB ILE A 45 2.757 8.647 -5.239 1.00 15.00 H new ATOM 0 HG12 ILE A 45 1.656 6.565 -3.342 1.00 15.00 H new ATOM 0 HG13 ILE A 45 0.627 7.834 -3.976 1.00 15.00 H new ATOM 0 HG21 ILE A 45 4.092 6.623 -4.772 1.00 15.00 H new ATOM 0 HG22 ILE A 45 4.868 8.089 -4.128 1.00 15.00 H new ATOM 0 HG23 ILE A 45 4.012 6.981 -3.030 1.00 15.00 H new ATOM 0 HD11 ILE A 45 0.442 5.801 -5.325 1.00 15.00 H new ATOM 0 HD12 ILE A 45 1.148 7.125 -6.283 1.00 15.00 H new ATOM 0 HD13 ILE A 45 2.193 5.836 -5.640 1.00 15.00 H new ATOM 706 N THR A 46 1.086 10.214 -4.841 1.00 15.00 N ATOM 707 CA THR A 46 0.238 11.169 -5.521 1.00 15.00 C ATOM 708 C THR A 46 -0.660 10.404 -6.447 1.00 15.00 C ATOM 709 O THR A 46 -0.214 9.514 -7.168 1.00 15.00 O ATOM 710 CB THR A 46 1.039 12.196 -6.310 1.00 15.00 C ATOM 711 OG1 THR A 46 1.957 11.561 -7.182 1.00 15.00 O ATOM 712 CG2 THR A 46 1.815 13.160 -5.439 1.00 15.00 C ATOM 0 H THR A 46 1.093 9.294 -5.282 1.00 15.00 H new ATOM 0 HA THR A 46 -0.335 11.723 -4.778 1.00 15.00 H new ATOM 0 HB THR A 46 0.296 12.764 -6.869 1.00 15.00 H new ATOM 0 HG1 THR A 46 2.459 12.240 -7.679 1.00 15.00 H new ATOM 0 HG21 THR A 46 2.361 13.862 -6.070 1.00 15.00 H new ATOM 0 HG22 THR A 46 1.124 13.709 -4.799 1.00 15.00 H new ATOM 0 HG23 THR A 46 2.520 12.605 -4.820 1.00 15.00 H new ATOM 720 N VAL A 47 -1.928 10.714 -6.392 1.00 15.00 N ATOM 721 CA VAL A 47 -2.889 10.029 -7.181 1.00 15.00 C ATOM 722 C VAL A 47 -2.497 9.899 -8.626 1.00 15.00 C ATOM 723 O VAL A 47 -2.736 8.864 -9.223 1.00 15.00 O ATOM 724 CB VAL A 47 -4.242 10.696 -7.025 1.00 15.00 C ATOM 725 CG1 VAL A 47 -4.961 10.866 -8.347 1.00 15.00 C ATOM 726 CG2 VAL A 47 -5.002 9.852 -6.065 1.00 15.00 C ATOM 0 H VAL A 47 -2.313 11.448 -5.797 1.00 15.00 H new ATOM 0 HA VAL A 47 -2.945 9.006 -6.810 1.00 15.00 H new ATOM 0 HB VAL A 47 -4.136 11.714 -6.650 1.00 15.00 H new ATOM 0 HG11 VAL A 47 -5.924 11.348 -8.178 1.00 15.00 H new ATOM 0 HG12 VAL A 47 -4.358 11.483 -9.013 1.00 15.00 H new ATOM 0 HG13 VAL A 47 -5.120 9.889 -8.803 1.00 15.00 H new ATOM 0 HG21 VAL A 47 -5.992 10.281 -5.908 1.00 15.00 H new ATOM 0 HG22 VAL A 47 -5.103 8.844 -6.467 1.00 15.00 H new ATOM 0 HG23 VAL A 47 -4.469 9.812 -5.115 1.00 15.00 H new ATOM 736 N SER A 48 -1.888 10.910 -9.199 1.00 15.00 N ATOM 737 CA SER A 48 -1.497 10.789 -10.593 1.00 15.00 C ATOM 738 C SER A 48 -0.613 9.562 -10.760 1.00 15.00 C ATOM 739 O SER A 48 -0.635 8.910 -11.801 1.00 15.00 O ATOM 740 CB SER A 48 -0.795 12.053 -11.092 1.00 15.00 C ATOM 741 OG SER A 48 -0.210 11.843 -12.365 1.00 15.00 O ATOM 0 H SER A 48 -1.657 11.795 -8.748 1.00 15.00 H new ATOM 0 HA SER A 48 -2.393 10.669 -11.202 1.00 15.00 H new ATOM 0 HB2 SER A 48 -1.512 12.872 -11.148 1.00 15.00 H new ATOM 0 HB3 SER A 48 -0.026 12.351 -10.380 1.00 15.00 H new ATOM 0 HG SER A 48 0.231 12.666 -12.662 1.00 15.00 H new ATOM 747 N GLN A 49 0.116 9.211 -9.702 1.00 15.00 N ATOM 748 CA GLN A 49 0.936 8.011 -9.728 1.00 15.00 C ATOM 749 C GLN A 49 -0.004 6.830 -9.911 1.00 15.00 C ATOM 750 O GLN A 49 0.255 5.910 -10.684 1.00 15.00 O ATOM 751 CB GLN A 49 1.734 7.873 -8.430 1.00 15.00 C ATOM 752 CG GLN A 49 2.610 9.076 -8.125 1.00 15.00 C ATOM 753 CD GLN A 49 4.062 8.849 -8.495 1.00 15.00 C ATOM 754 OE1 GLN A 49 4.494 9.183 -9.598 1.00 15.00 O ATOM 755 NE2 GLN A 49 4.826 8.278 -7.570 1.00 15.00 N ATOM 0 H GLN A 49 0.153 9.736 -8.828 1.00 15.00 H new ATOM 0 HA GLN A 49 1.658 8.056 -10.543 1.00 15.00 H new ATOM 0 HB2 GLN A 49 1.042 7.719 -7.602 1.00 15.00 H new ATOM 0 HB3 GLN A 49 2.361 6.983 -8.491 1.00 15.00 H new ATOM 0 HG2 GLN A 49 2.232 9.943 -8.667 1.00 15.00 H new ATOM 0 HG3 GLN A 49 2.542 9.310 -7.063 1.00 15.00 H new ATOM 0 HE21 GLN A 49 4.426 8.017 -6.669 1.00 15.00 H new ATOM 0 HE22 GLN A 49 5.812 8.101 -7.761 1.00 15.00 H new ATOM 764 N VAL A 50 -1.137 6.920 -9.216 1.00 15.00 N ATOM 765 CA VAL A 50 -2.195 5.935 -9.296 1.00 15.00 C ATOM 766 C VAL A 50 -3.098 6.284 -10.480 1.00 15.00 C ATOM 767 O VAL A 50 -3.283 5.484 -11.392 1.00 15.00 O ATOM 768 CB VAL A 50 -3.027 5.923 -7.995 1.00 15.00 C ATOM 769 CG1 VAL A 50 -4.130 4.879 -8.057 1.00 15.00 C ATOM 770 CG2 VAL A 50 -2.125 5.688 -6.789 1.00 15.00 C ATOM 0 H VAL A 50 -1.341 7.689 -8.578 1.00 15.00 H new ATOM 0 HA VAL A 50 -1.758 4.946 -9.432 1.00 15.00 H new ATOM 0 HB VAL A 50 -3.501 6.899 -7.887 1.00 15.00 H new ATOM 0 HG11 VAL A 50 -4.698 4.895 -7.127 1.00 15.00 H new ATOM 0 HG12 VAL A 50 -4.794 5.101 -8.892 1.00 15.00 H new ATOM 0 HG13 VAL A 50 -3.689 3.892 -8.196 1.00 15.00 H new ATOM 0 HG21 VAL A 50 -2.727 5.682 -5.880 1.00 15.00 H new ATOM 0 HG22 VAL A 50 -1.619 4.729 -6.895 1.00 15.00 H new ATOM 0 HG23 VAL A 50 -1.384 6.485 -6.728 1.00 15.00 H new ATOM 780 N SER A 51 -3.635 7.508 -10.461 1.00 15.00 N ATOM 781 CA SER A 51 -4.499 8.007 -11.525 1.00 15.00 C ATOM 782 C SER A 51 -4.046 7.536 -12.906 1.00 15.00 C ATOM 783 O SER A 51 -4.839 7.013 -13.690 1.00 15.00 O ATOM 784 CB SER A 51 -4.536 9.537 -11.498 1.00 15.00 C ATOM 785 OG SER A 51 -5.856 10.019 -11.676 1.00 15.00 O ATOM 0 H SER A 51 -3.481 8.177 -9.707 1.00 15.00 H new ATOM 0 HA SER A 51 -5.496 7.605 -11.344 1.00 15.00 H new ATOM 0 HB2 SER A 51 -4.139 9.897 -10.549 1.00 15.00 H new ATOM 0 HB3 SER A 51 -3.892 9.933 -12.283 1.00 15.00 H new ATOM 0 HG SER A 51 -5.852 10.999 -11.653 1.00 15.00 H new ATOM 791 N ASN A 52 -2.769 7.746 -13.200 1.00 15.00 N ATOM 792 CA ASN A 52 -2.204 7.367 -14.498 1.00 15.00 C ATOM 793 C ASN A 52 -1.945 5.863 -14.621 1.00 15.00 C ATOM 794 O ASN A 52 -2.248 5.259 -15.649 1.00 15.00 O ATOM 795 CB ASN A 52 -0.903 8.130 -14.755 1.00 15.00 C ATOM 796 CG ASN A 52 -1.141 9.479 -15.406 1.00 15.00 C ATOM 797 OD1 ASN A 52 -0.468 9.841 -16.372 1.00 15.00 O ATOM 798 ND2 ASN A 52 -2.102 10.231 -14.882 1.00 15.00 N ATOM 0 H ASN A 52 -2.101 8.176 -12.560 1.00 15.00 H new ATOM 0 HA ASN A 52 -2.950 7.632 -15.248 1.00 15.00 H new ATOM 0 HB2 ASN A 52 -0.377 8.273 -13.811 1.00 15.00 H new ATOM 0 HB3 ASN A 52 -0.254 7.531 -15.394 1.00 15.00 H new ATOM 0 HD21 ASN A 52 -2.307 11.147 -15.280 1.00 15.00 H new ATOM 0 HD22 ASN A 52 -2.635 9.892 -14.081 1.00 15.00 H new ATOM 805 N TRP A 53 -1.357 5.272 -13.586 1.00 15.00 N ATOM 806 CA TRP A 53 -1.025 3.845 -13.597 1.00 15.00 C ATOM 807 C TRP A 53 -2.159 2.980 -14.129 1.00 15.00 C ATOM 808 O TRP A 53 -1.943 2.097 -14.959 1.00 15.00 O ATOM 809 CB TRP A 53 -0.678 3.364 -12.193 1.00 15.00 C ATOM 810 CG TRP A 53 -0.112 1.979 -12.173 1.00 15.00 C ATOM 811 CD1 TRP A 53 1.203 1.626 -12.072 1.00 15.00 C ATOM 812 CD2 TRP A 53 -0.850 0.757 -12.262 1.00 15.00 C ATOM 813 NE1 TRP A 53 1.326 0.257 -12.094 1.00 15.00 N ATOM 814 CE2 TRP A 53 0.079 -0.299 -12.209 1.00 15.00 C ATOM 815 CE3 TRP A 53 -2.210 0.453 -12.381 1.00 15.00 C ATOM 816 CZ2 TRP A 53 -0.310 -1.635 -12.271 1.00 15.00 C ATOM 817 CZ3 TRP A 53 -2.592 -0.873 -12.442 1.00 15.00 C ATOM 818 CH2 TRP A 53 -1.645 -1.902 -12.387 1.00 15.00 C ATOM 0 H TRP A 53 -1.099 5.757 -12.726 1.00 15.00 H new ATOM 0 HA TRP A 53 -0.169 3.741 -14.264 1.00 15.00 H new ATOM 0 HB2 TRP A 53 0.041 4.051 -11.747 1.00 15.00 H new ATOM 0 HB3 TRP A 53 -1.574 3.393 -11.573 1.00 15.00 H new ATOM 0 HD1 TRP A 53 2.026 2.320 -11.987 1.00 15.00 H new ATOM 0 HE1 TRP A 53 2.203 -0.261 -12.034 1.00 15.00 H new ATOM 0 HE3 TRP A 53 -2.948 1.240 -12.424 1.00 15.00 H new ATOM 0 HZ2 TRP A 53 0.418 -2.432 -12.229 1.00 15.00 H new ATOM 0 HZ3 TRP A 53 -3.639 -1.120 -12.534 1.00 15.00 H new ATOM 0 HH2 TRP A 53 -1.976 -2.929 -12.437 1.00 15.00 H new ATOM 829 N PHE A 54 -3.358 3.212 -13.621 1.00 15.00 N ATOM 830 CA PHE A 54 -4.512 2.423 -14.024 1.00 15.00 C ATOM 831 C PHE A 54 -4.974 2.795 -15.424 1.00 15.00 C ATOM 832 O PHE A 54 -5.197 1.923 -16.264 1.00 15.00 O ATOM 833 CB PHE A 54 -5.650 2.587 -13.015 1.00 15.00 C ATOM 834 CG PHE A 54 -5.268 2.142 -11.632 1.00 15.00 C ATOM 835 CD1 PHE A 54 -4.275 2.807 -10.937 1.00 15.00 C ATOM 836 CD2 PHE A 54 -5.888 1.058 -11.033 1.00 15.00 C ATOM 837 CE1 PHE A 54 -3.903 2.411 -9.675 1.00 15.00 C ATOM 838 CE2 PHE A 54 -5.520 0.650 -9.765 1.00 15.00 C ATOM 839 CZ PHE A 54 -4.525 1.328 -9.082 1.00 15.00 C ATOM 0 H PHE A 54 -3.558 3.937 -12.932 1.00 15.00 H new ATOM 0 HA PHE A 54 -4.214 1.375 -14.043 1.00 15.00 H new ATOM 0 HB2 PHE A 54 -5.955 3.633 -12.984 1.00 15.00 H new ATOM 0 HB3 PHE A 54 -6.514 2.013 -13.351 1.00 15.00 H new ATOM 0 HD1 PHE A 54 -3.783 3.653 -11.394 1.00 15.00 H new ATOM 0 HD2 PHE A 54 -6.666 0.527 -11.561 1.00 15.00 H new ATOM 0 HE1 PHE A 54 -3.126 2.945 -9.147 1.00 15.00 H new ATOM 0 HE2 PHE A 54 -6.008 -0.197 -9.307 1.00 15.00 H new ATOM 0 HZ PHE A 54 -4.236 1.012 -8.090 1.00 15.00 H new ATOM 849 N GLY A 55 -5.103 4.089 -15.676 1.00 15.00 N ATOM 850 CA GLY A 55 -5.525 4.544 -16.988 1.00 15.00 C ATOM 851 C GLY A 55 -4.435 4.378 -18.035 1.00 15.00 C ATOM 852 O GLY A 55 -4.659 4.632 -19.219 1.00 15.00 O ATOM 0 H GLY A 55 -4.924 4.831 -14.999 1.00 15.00 H new ATOM 0 HA2 GLY A 55 -6.410 3.987 -17.296 1.00 15.00 H new ATOM 0 HA3 GLY A 55 -5.814 5.594 -16.931 1.00 15.00 H new ATOM 856 N ASN A 56 -3.252 3.949 -17.597 1.00 15.00 N ATOM 857 CA ASN A 56 -2.123 3.747 -18.491 1.00 15.00 C ATOM 858 C ASN A 56 -2.014 2.282 -18.900 1.00 15.00 C ATOM 859 O ASN A 56 -1.718 1.977 -20.048 1.00 15.00 O ATOM 860 CB ASN A 56 -0.828 4.206 -17.815 1.00 15.00 C ATOM 861 CG ASN A 56 0.404 3.886 -18.638 1.00 15.00 C ATOM 862 OD1 ASN A 56 0.816 2.625 -18.613 1.00 15.00 O flip ATOM 863 ND2 ASN A 56 0.977 4.761 -19.288 1.00 15.00 N flip ATOM 0 H ASN A 56 -3.054 3.734 -16.620 1.00 15.00 H new ATOM 0 HA ASN A 56 -2.284 4.342 -19.390 1.00 15.00 H new ATOM 0 HB2 ASN A 56 -0.875 5.281 -17.641 1.00 15.00 H new ATOM 0 HB3 ASN A 56 -0.743 3.728 -16.839 1.00 15.00 H new ATOM 0 HD21 ASN A 56 0.624 5.718 -19.277 1.00 15.00 H new ATOM 0 HD22 ASN A 56 1.805 4.529 -19.837 1.00 15.00 H new ATOM 870 N LYS A 57 -2.243 1.384 -17.945 1.00 15.00 N ATOM 871 CA LYS A 57 -2.169 -0.052 -18.204 1.00 15.00 C ATOM 872 C LYS A 57 -3.468 -0.581 -18.810 1.00 15.00 C ATOM 873 O LYS A 57 -3.477 -1.626 -19.458 1.00 15.00 O ATOM 874 CB LYS A 57 -1.851 -0.806 -16.912 1.00 15.00 C ATOM 875 CG LYS A 57 -1.007 -2.052 -17.128 1.00 15.00 C ATOM 876 CD LYS A 57 0.356 -1.930 -16.465 1.00 15.00 C ATOM 877 CE LYS A 57 0.844 -3.272 -15.942 1.00 15.00 C ATOM 878 NZ LYS A 57 2.130 -3.145 -15.200 1.00 15.00 N ATOM 0 H LYS A 57 -2.482 1.626 -16.983 1.00 15.00 H new ATOM 0 HA LYS A 57 -1.369 -0.218 -18.926 1.00 15.00 H new ATOM 0 HB2 LYS A 57 -1.328 -0.136 -16.229 1.00 15.00 H new ATOM 0 HB3 LYS A 57 -2.785 -1.089 -16.427 1.00 15.00 H new ATOM 0 HG2 LYS A 57 -1.530 -2.920 -16.727 1.00 15.00 H new ATOM 0 HG3 LYS A 57 -0.878 -2.223 -18.197 1.00 15.00 H new ATOM 0 HD2 LYS A 57 1.076 -1.534 -17.181 1.00 15.00 H new ATOM 0 HD3 LYS A 57 0.299 -1.217 -15.643 1.00 15.00 H new ATOM 0 HE2 LYS A 57 0.087 -3.703 -15.286 1.00 15.00 H new ATOM 0 HE3 LYS A 57 0.973 -3.962 -16.776 1.00 15.00 H new ATOM 0 HZ1 LYS A 57 2.429 -4.081 -14.860 1.00 15.00 H new ATOM 0 HZ2 LYS A 57 2.859 -2.758 -15.833 1.00 15.00 H new ATOM 0 HZ3 LYS A 57 2.001 -2.507 -14.389 1.00 15.00 H new