USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 366 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 16 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 19 LYS NZ :NH3+ -118:sc= -0.0755 (180deg=-1.27) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 120:sc= -0.0461 USER MOD Single : A 25 ASN : amide:sc= -4.44! C(o=-4.4!,f=-10!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0.0178 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 161:sc= -0.0874 (180deg=-0.455) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.0388 X(o=-0.039,f=-0.5) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= -0.106 (180deg=-0.106) USER MOD Single : A 53 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000565) USER MOD Single : A 54 MET CE :methyl 172:sc= -0.0138 (180deg=-0.0749) USER MOD Single : A 55 GLN : amide:sc= -0.454 X(o=-0.45,f=-0.85) USER MOD Single : A 58 GLN :FLIP amide:sc= -0.0225 F(o=-1.1,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 185 N LEU A 15 3.312 -3.183 -4.719 1.00 0.00 N ATOM 186 CA LEU A 15 2.540 -2.648 -3.603 1.00 0.00 C ATOM 187 C LEU A 15 1.400 -1.765 -4.103 1.00 0.00 C ATOM 188 O LEU A 15 0.281 -1.833 -3.595 1.00 0.00 O ATOM 189 CB LEU A 15 3.447 -1.848 -2.667 1.00 0.00 C ATOM 190 CG LEU A 15 4.396 -2.666 -1.790 1.00 0.00 C ATOM 191 CD1 LEU A 15 5.216 -1.752 -0.894 1.00 0.00 C ATOM 192 CD2 LEU A 15 3.616 -3.672 -0.957 1.00 0.00 C ATOM 0 HA LEU A 15 2.112 -3.487 -3.054 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.042 -1.162 -3.269 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.818 -1.239 -2.017 1.00 0.00 H new ATOM 0 HG LEU A 15 5.080 -3.213 -2.439 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.885 -2.352 -0.277 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.803 -1.070 -1.509 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.548 -1.178 -0.252 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.307 -4.246 -0.339 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.909 -3.144 -0.317 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.073 -4.348 -1.617 1.00 0.00 H new ATOM 204 N SER A 16 1.693 -0.940 -5.102 1.00 0.00 N ATOM 205 CA SER A 16 0.693 -0.043 -5.672 1.00 0.00 C ATOM 206 C SER A 16 -0.484 -0.830 -6.238 1.00 0.00 C ATOM 207 O SER A 16 -1.644 -0.496 -5.997 1.00 0.00 O ATOM 208 CB SER A 16 1.319 0.822 -6.767 1.00 0.00 C ATOM 209 OG SER A 16 0.327 1.552 -7.469 1.00 0.00 O ATOM 0 H SER A 16 2.614 -0.873 -5.534 1.00 0.00 H new ATOM 0 HA SER A 16 0.324 0.603 -4.876 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.037 1.512 -6.324 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.871 0.190 -7.463 1.00 0.00 H new ATOM 0 HG SER A 16 0.752 2.098 -8.163 1.00 0.00 H new ATOM 215 N LEU A 17 -0.177 -1.879 -6.994 1.00 0.00 N ATOM 216 CA LEU A 17 -1.207 -2.716 -7.598 1.00 0.00 C ATOM 217 C LEU A 17 -2.273 -3.092 -6.571 1.00 0.00 C ATOM 218 O LEU A 17 -3.462 -2.842 -6.776 1.00 0.00 O ATOM 219 CB LEU A 17 -0.583 -3.981 -8.188 1.00 0.00 C ATOM 220 CG LEU A 17 0.270 -3.787 -9.442 1.00 0.00 C ATOM 221 CD1 LEU A 17 1.205 -4.969 -9.639 1.00 0.00 C ATOM 222 CD2 LEU A 17 -0.616 -3.595 -10.665 1.00 0.00 C ATOM 0 H LEU A 17 0.778 -2.170 -7.203 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.682 -2.146 -8.397 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.035 -4.449 -7.421 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.384 -4.682 -8.423 1.00 0.00 H new ATOM 0 HG LEU A 17 0.875 -2.890 -9.312 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.804 -4.813 -10.536 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.863 -5.061 -8.775 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.619 -5.882 -9.748 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.008 -3.458 -11.548 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.247 -4.474 -10.799 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.244 -2.715 -10.525 1.00 0.00 H new ATOM 234 N LEU A 18 -1.839 -3.690 -5.468 1.00 0.00 N ATOM 235 CA LEU A 18 -2.755 -4.097 -4.408 1.00 0.00 C ATOM 236 C LEU A 18 -3.799 -3.019 -4.146 1.00 0.00 C ATOM 237 O LEU A 18 -4.984 -3.313 -3.983 1.00 0.00 O ATOM 238 CB LEU A 18 -1.979 -4.396 -3.123 1.00 0.00 C ATOM 239 CG LEU A 18 -1.401 -5.806 -3.000 1.00 0.00 C ATOM 240 CD1 LEU A 18 -0.176 -5.803 -2.098 1.00 0.00 C ATOM 241 CD2 LEU A 18 -2.453 -6.771 -2.473 1.00 0.00 C ATOM 0 H LEU A 18 -0.859 -3.904 -5.284 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.269 -5.001 -4.734 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.160 -3.681 -3.042 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.640 -4.221 -2.274 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.096 -6.141 -3.991 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.222 -6.815 -2.022 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.584 -5.145 -2.519 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.455 -5.447 -1.106 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.023 -7.769 -2.392 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.790 -6.441 -1.491 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.300 -6.795 -3.158 1.00 0.00 H new ATOM 253 N LYS A 19 -3.355 -1.768 -4.111 1.00 0.00 N ATOM 254 CA LYS A 19 -4.251 -0.643 -3.872 1.00 0.00 C ATOM 255 C LYS A 19 -5.579 -0.844 -4.594 1.00 0.00 C ATOM 256 O LYS A 19 -6.644 -0.577 -4.037 1.00 0.00 O ATOM 257 CB LYS A 19 -3.599 0.663 -4.336 1.00 0.00 C ATOM 258 CG LYS A 19 -4.050 1.881 -3.550 1.00 0.00 C ATOM 259 CD LYS A 19 -3.481 3.162 -4.133 1.00 0.00 C ATOM 260 CE LYS A 19 -2.119 3.489 -3.539 1.00 0.00 C ATOM 261 NZ LYS A 19 -1.019 2.790 -4.259 1.00 0.00 N ATOM 0 H LYS A 19 -2.378 -1.507 -4.245 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.444 -0.585 -2.801 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.516 0.568 -4.253 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.826 0.818 -5.391 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.139 1.932 -3.550 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.735 1.782 -2.511 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.393 3.063 -5.215 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.169 3.986 -3.944 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.954 4.566 -3.580 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.103 3.204 -2.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.529 2.147 -3.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.415 2.243 -5.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.344 3.491 -4.626 1.00 0.00 H new ATOM 275 N ALA A 20 -5.510 -1.317 -5.834 1.00 0.00 N ATOM 276 CA ALA A 20 -6.707 -1.557 -6.628 1.00 0.00 C ATOM 277 C ALA A 20 -7.849 -2.075 -5.759 1.00 0.00 C ATOM 278 O ALA A 20 -8.944 -1.512 -5.755 1.00 0.00 O ATOM 279 CB ALA A 20 -6.408 -2.540 -7.751 1.00 0.00 C ATOM 0 H ALA A 20 -4.636 -1.542 -6.310 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.019 -0.608 -7.064 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.312 -2.710 -8.336 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.630 -2.131 -8.395 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.068 -3.485 -7.327 1.00 0.00 H new ATOM 285 N TYR A 21 -7.585 -3.150 -5.025 1.00 0.00 N ATOM 286 CA TYR A 21 -8.590 -3.746 -4.154 1.00 0.00 C ATOM 287 C TYR A 21 -9.140 -2.717 -3.170 1.00 0.00 C ATOM 288 O TYR A 21 -10.342 -2.455 -3.134 1.00 0.00 O ATOM 289 CB TYR A 21 -7.997 -4.931 -3.391 1.00 0.00 C ATOM 290 CG TYR A 21 -7.624 -6.098 -4.278 1.00 0.00 C ATOM 291 CD1 TYR A 21 -8.574 -7.032 -4.666 1.00 0.00 C ATOM 292 CD2 TYR A 21 -6.319 -6.263 -4.727 1.00 0.00 C ATOM 293 CE1 TYR A 21 -8.238 -8.100 -5.476 1.00 0.00 C ATOM 294 CE2 TYR A 21 -5.973 -7.327 -5.539 1.00 0.00 C ATOM 295 CZ TYR A 21 -6.936 -8.242 -5.911 1.00 0.00 C ATOM 296 OH TYR A 21 -6.596 -9.303 -6.718 1.00 0.00 O ATOM 0 H TYR A 21 -6.683 -3.626 -5.016 1.00 0.00 H new ATOM 0 HA TYR A 21 -9.411 -4.099 -4.779 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.110 -4.598 -2.852 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -8.716 -5.268 -2.645 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -9.594 -6.922 -4.329 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.563 -5.548 -4.437 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -8.990 -8.819 -5.767 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -4.955 -7.441 -5.880 1.00 0.00 H new ATOM 0 HH TYR A 21 -5.642 -9.256 -6.936 1.00 0.00 H new ATOM 306 N TYR A 22 -8.248 -2.136 -2.374 1.00 0.00 N ATOM 307 CA TYR A 22 -8.641 -1.136 -1.389 1.00 0.00 C ATOM 308 C TYR A 22 -9.771 -0.260 -1.922 1.00 0.00 C ATOM 309 O TYR A 22 -10.676 0.125 -1.182 1.00 0.00 O ATOM 310 CB TYR A 22 -7.443 -0.266 -1.008 1.00 0.00 C ATOM 311 CG TYR A 22 -7.625 0.481 0.294 1.00 0.00 C ATOM 312 CD1 TYR A 22 -8.389 1.639 0.353 1.00 0.00 C ATOM 313 CD2 TYR A 22 -7.034 0.025 1.467 1.00 0.00 C ATOM 314 CE1 TYR A 22 -8.558 2.325 1.541 1.00 0.00 C ATOM 315 CE2 TYR A 22 -7.198 0.704 2.659 1.00 0.00 C ATOM 316 CZ TYR A 22 -7.961 1.852 2.690 1.00 0.00 C ATOM 317 OH TYR A 22 -8.128 2.531 3.875 1.00 0.00 O ATOM 0 H TYR A 22 -7.249 -2.341 -2.392 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.999 -1.659 -0.502 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.556 -0.896 -0.935 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.258 0.453 -1.806 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.860 2.010 -0.545 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.437 -0.875 1.446 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -9.154 3.225 1.569 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.731 0.338 3.561 1.00 0.00 H new ATOM 0 HH TYR A 22 -8.557 1.943 4.531 1.00 0.00 H new ATOM 327 N ALA A 23 -9.711 0.052 -3.212 1.00 0.00 N ATOM 328 CA ALA A 23 -10.727 0.881 -3.847 1.00 0.00 C ATOM 329 C ALA A 23 -12.130 0.402 -3.484 1.00 0.00 C ATOM 330 O ALA A 23 -12.910 1.137 -2.880 1.00 0.00 O ATOM 331 CB ALA A 23 -10.541 0.880 -5.358 1.00 0.00 C ATOM 0 H ALA A 23 -8.968 -0.258 -3.839 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.612 1.901 -3.479 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.307 1.503 -5.819 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.555 1.275 -5.604 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.627 -0.139 -5.735 1.00 0.00 H new ATOM 337 N LEU A 24 -12.442 -0.833 -3.858 1.00 0.00 N ATOM 338 CA LEU A 24 -13.752 -1.411 -3.572 1.00 0.00 C ATOM 339 C LEU A 24 -13.825 -1.907 -2.132 1.00 0.00 C ATOM 340 O LEU A 24 -14.847 -1.754 -1.464 1.00 0.00 O ATOM 341 CB LEU A 24 -14.045 -2.562 -4.536 1.00 0.00 C ATOM 342 CG LEU A 24 -13.165 -3.803 -4.386 1.00 0.00 C ATOM 343 CD1 LEU A 24 -13.744 -4.746 -3.343 1.00 0.00 C ATOM 344 CD2 LEU A 24 -13.011 -4.513 -5.724 1.00 0.00 C ATOM 0 H LEU A 24 -11.807 -1.454 -4.360 1.00 0.00 H new ATOM 0 HA LEU A 24 -14.503 -0.633 -3.707 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -15.085 -2.861 -4.408 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -13.944 -2.190 -5.556 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.178 -3.486 -4.050 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.104 -5.623 -3.250 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -13.801 -4.235 -2.382 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.743 -5.057 -3.648 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -12.382 -5.394 -5.598 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.992 -4.817 -6.090 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -12.549 -3.837 -6.444 1.00 0.00 H new ATOM 356 N ASN A 25 -12.734 -2.500 -1.658 1.00 0.00 N ATOM 357 CA ASN A 25 -12.674 -3.017 -0.296 1.00 0.00 C ATOM 358 C ASN A 25 -11.465 -2.457 0.446 1.00 0.00 C ATOM 359 O ASN A 25 -10.391 -3.056 0.447 1.00 0.00 O ATOM 360 CB ASN A 25 -12.613 -4.546 -0.311 1.00 0.00 C ATOM 361 CG ASN A 25 -12.752 -5.144 1.075 1.00 0.00 C ATOM 362 OD1 ASN A 25 -12.515 -4.472 2.079 1.00 0.00 O ATOM 363 ND2 ASN A 25 -13.135 -6.413 1.136 1.00 0.00 N ATOM 0 H ASN A 25 -11.879 -2.634 -2.198 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.577 -2.701 0.226 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -13.406 -4.932 -0.951 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -11.667 -4.865 -0.748 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -13.244 -6.870 2.041 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -13.321 -6.932 0.277 1.00 0.00 H new ATOM 370 N ALA A 26 -11.649 -1.302 1.077 1.00 0.00 N ATOM 371 CA ALA A 26 -10.575 -0.660 1.825 1.00 0.00 C ATOM 372 C ALA A 26 -9.952 -1.626 2.828 1.00 0.00 C ATOM 373 O ALA A 26 -8.819 -2.072 2.653 1.00 0.00 O ATOM 374 CB ALA A 26 -11.094 0.580 2.536 1.00 0.00 C ATOM 0 H ALA A 26 -12.532 -0.792 1.085 1.00 0.00 H new ATOM 0 HA ALA A 26 -9.801 -0.362 1.118 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.281 1.049 3.090 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.485 1.284 1.801 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -11.888 0.298 3.227 1.00 0.00 H new ATOM 380 N GLN A 27 -10.701 -1.944 3.880 1.00 0.00 N ATOM 381 CA GLN A 27 -10.221 -2.856 4.911 1.00 0.00 C ATOM 382 C GLN A 27 -10.929 -4.203 4.819 1.00 0.00 C ATOM 383 O GLN A 27 -11.879 -4.484 5.549 1.00 0.00 O ATOM 384 CB GLN A 27 -10.435 -2.248 6.298 1.00 0.00 C ATOM 385 CG GLN A 27 -11.899 -2.058 6.660 1.00 0.00 C ATOM 386 CD GLN A 27 -12.115 -0.924 7.643 1.00 0.00 C ATOM 387 OE1 GLN A 27 -11.988 -1.106 8.855 1.00 0.00 O ATOM 388 NE2 GLN A 27 -12.442 0.254 7.126 1.00 0.00 N ATOM 0 H GLN A 27 -11.642 -1.584 4.040 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.155 -3.015 4.752 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.965 -2.890 7.043 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.930 -1.283 6.345 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -12.471 -1.861 5.753 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -12.287 -2.983 7.087 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.536 0.359 6.116 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -12.599 1.054 7.739 1.00 0.00 H new ATOM 397 N PRO A 28 -10.457 -5.059 3.899 1.00 0.00 N ATOM 398 CA PRO A 28 -11.030 -6.392 3.689 1.00 0.00 C ATOM 399 C PRO A 28 -10.747 -7.334 4.854 1.00 0.00 C ATOM 400 O PRO A 28 -9.895 -7.055 5.697 1.00 0.00 O ATOM 401 CB PRO A 28 -10.330 -6.883 2.420 1.00 0.00 C ATOM 402 CG PRO A 28 -9.041 -6.134 2.384 1.00 0.00 C ATOM 403 CD PRO A 28 -9.326 -4.789 2.994 1.00 0.00 C ATOM 0 HA PRO A 28 -12.116 -6.361 3.607 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -10.162 -7.959 2.452 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -10.930 -6.681 1.533 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.268 -6.660 2.944 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.679 -6.030 1.361 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.462 -4.401 3.534 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.585 -4.050 2.236 1.00 0.00 H new ATOM 411 N SER A 29 -11.465 -8.451 4.893 1.00 0.00 N ATOM 412 CA SER A 29 -11.294 -9.434 5.957 1.00 0.00 C ATOM 413 C SER A 29 -10.264 -10.488 5.562 1.00 0.00 C ATOM 414 O SER A 29 -9.656 -10.409 4.494 1.00 0.00 O ATOM 415 CB SER A 29 -12.628 -10.106 6.280 1.00 0.00 C ATOM 416 OG SER A 29 -13.307 -10.490 5.096 1.00 0.00 O ATOM 0 H SER A 29 -12.171 -8.699 4.200 1.00 0.00 H new ATOM 0 HA SER A 29 -10.934 -8.913 6.844 1.00 0.00 H new ATOM 0 HB2 SER A 29 -12.455 -10.983 6.904 1.00 0.00 H new ATOM 0 HB3 SER A 29 -13.253 -9.423 6.856 1.00 0.00 H new ATOM 0 HG SER A 29 -14.156 -10.919 5.330 1.00 0.00 H new ATOM 422 N ALA A 30 -10.073 -11.474 6.429 1.00 0.00 N ATOM 423 CA ALA A 30 -9.118 -12.547 6.172 1.00 0.00 C ATOM 424 C ALA A 30 -9.481 -13.312 4.904 1.00 0.00 C ATOM 425 O ALA A 30 -8.696 -13.370 3.958 1.00 0.00 O ATOM 426 CB ALA A 30 -9.053 -13.493 7.360 1.00 0.00 C ATOM 0 H ALA A 30 -10.567 -11.554 7.318 1.00 0.00 H new ATOM 0 HA ALA A 30 -8.136 -12.098 6.026 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.337 -14.288 7.153 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -8.738 -12.943 8.247 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -10.037 -13.928 7.533 1.00 0.00 H new ATOM 432 N GLU A 31 -10.675 -13.895 4.891 1.00 0.00 N ATOM 433 CA GLU A 31 -11.140 -14.657 3.738 1.00 0.00 C ATOM 434 C GLU A 31 -10.807 -13.934 2.437 1.00 0.00 C ATOM 435 O GLU A 31 -10.414 -14.556 1.452 1.00 0.00 O ATOM 436 CB GLU A 31 -12.649 -14.895 3.831 1.00 0.00 C ATOM 437 CG GLU A 31 -13.042 -15.908 4.894 1.00 0.00 C ATOM 438 CD GLU A 31 -12.299 -17.222 4.750 1.00 0.00 C ATOM 439 OE1 GLU A 31 -11.137 -17.298 5.201 1.00 0.00 O ATOM 440 OE2 GLU A 31 -12.880 -18.174 4.187 1.00 0.00 O ATOM 0 H GLU A 31 -11.338 -13.854 5.665 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.627 -15.619 3.740 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -13.145 -13.948 4.043 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -13.015 -15.237 2.863 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -12.844 -15.489 5.881 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -14.115 -16.093 4.836 1.00 0.00 H new ATOM 447 N GLU A 32 -10.970 -12.614 2.443 1.00 0.00 N ATOM 448 CA GLU A 32 -10.687 -11.806 1.263 1.00 0.00 C ATOM 449 C GLU A 32 -9.185 -11.585 1.099 1.00 0.00 C ATOM 450 O GLU A 32 -8.659 -11.625 -0.013 1.00 0.00 O ATOM 451 CB GLU A 32 -11.404 -10.457 1.357 1.00 0.00 C ATOM 452 CG GLU A 32 -12.801 -10.466 0.758 1.00 0.00 C ATOM 453 CD GLU A 32 -12.807 -10.876 -0.702 1.00 0.00 C ATOM 454 OE1 GLU A 32 -12.426 -10.044 -1.552 1.00 0.00 O ATOM 455 OE2 GLU A 32 -13.191 -12.028 -0.994 1.00 0.00 O ATOM 0 H GLU A 32 -11.296 -12.083 3.251 1.00 0.00 H new ATOM 0 HA GLU A 32 -11.054 -12.346 0.390 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -11.469 -10.162 2.404 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -10.805 -9.701 0.849 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -13.431 -11.150 1.326 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -13.240 -9.473 0.855 1.00 0.00 H new ATOM 462 N LEU A 33 -8.504 -11.352 2.215 1.00 0.00 N ATOM 463 CA LEU A 33 -7.063 -11.124 2.198 1.00 0.00 C ATOM 464 C LEU A 33 -6.334 -12.305 1.567 1.00 0.00 C ATOM 465 O LEU A 33 -5.682 -12.164 0.532 1.00 0.00 O ATOM 466 CB LEU A 33 -6.546 -10.891 3.618 1.00 0.00 C ATOM 467 CG LEU A 33 -6.770 -9.491 4.193 1.00 0.00 C ATOM 468 CD1 LEU A 33 -6.759 -9.529 5.713 1.00 0.00 C ATOM 469 CD2 LEU A 33 -5.712 -8.528 3.674 1.00 0.00 C ATOM 0 H LEU A 33 -8.926 -11.316 3.143 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.867 -10.236 1.597 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.022 -11.614 4.280 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -5.477 -11.101 3.633 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.748 -9.137 3.867 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.920 -8.524 6.103 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -7.553 -10.187 6.066 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.796 -9.903 6.061 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -5.886 -7.537 4.092 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.724 -8.879 3.971 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -5.768 -8.478 2.587 1.00 0.00 H new ATOM 481 N SER A 34 -6.449 -13.471 2.196 1.00 0.00 N ATOM 482 CA SER A 34 -5.798 -14.677 1.698 1.00 0.00 C ATOM 483 C SER A 34 -6.015 -14.829 0.195 1.00 0.00 C ATOM 484 O SER A 34 -5.086 -15.138 -0.550 1.00 0.00 O ATOM 485 CB SER A 34 -6.331 -15.910 2.430 1.00 0.00 C ATOM 486 OG SER A 34 -5.788 -17.100 1.887 1.00 0.00 O ATOM 0 H SER A 34 -6.987 -13.606 3.052 1.00 0.00 H new ATOM 0 HA SER A 34 -4.728 -14.587 1.886 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.083 -15.844 3.489 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.418 -15.937 2.359 1.00 0.00 H new ATOM 0 HG SER A 34 -6.143 -17.873 2.373 1.00 0.00 H new ATOM 492 N LYS A 35 -7.251 -14.610 -0.242 1.00 0.00 N ATOM 493 CA LYS A 35 -7.594 -14.721 -1.656 1.00 0.00 C ATOM 494 C LYS A 35 -6.813 -13.708 -2.486 1.00 0.00 C ATOM 495 O LYS A 35 -6.056 -14.080 -3.384 1.00 0.00 O ATOM 496 CB LYS A 35 -9.096 -14.510 -1.855 1.00 0.00 C ATOM 497 CG LYS A 35 -9.637 -15.145 -3.124 1.00 0.00 C ATOM 498 CD LYS A 35 -9.545 -14.195 -4.306 1.00 0.00 C ATOM 499 CE LYS A 35 -10.294 -14.735 -5.515 1.00 0.00 C ATOM 500 NZ LYS A 35 -11.751 -14.882 -5.244 1.00 0.00 N ATOM 0 H LYS A 35 -8.032 -14.355 0.362 1.00 0.00 H new ATOM 0 HA LYS A 35 -7.326 -15.723 -1.992 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.629 -14.921 -0.998 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.304 -13.440 -1.877 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -9.078 -16.055 -3.343 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -10.676 -15.438 -2.971 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -9.955 -13.224 -4.027 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -8.498 -14.036 -4.566 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -10.148 -14.065 -6.362 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.878 -15.702 -5.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -12.268 -14.936 -6.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -11.916 -15.751 -4.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -12.087 -14.062 -4.700 1.00 0.00 H new ATOM 514 N ILE A 36 -6.999 -12.429 -2.179 1.00 0.00 N ATOM 515 CA ILE A 36 -6.309 -11.364 -2.897 1.00 0.00 C ATOM 516 C ILE A 36 -4.815 -11.650 -3.003 1.00 0.00 C ATOM 517 O ILE A 36 -4.181 -11.328 -4.007 1.00 0.00 O ATOM 518 CB ILE A 36 -6.512 -10.001 -2.210 1.00 0.00 C ATOM 519 CG1 ILE A 36 -8.001 -9.664 -2.125 1.00 0.00 C ATOM 520 CG2 ILE A 36 -5.759 -8.912 -2.962 1.00 0.00 C ATOM 521 CD1 ILE A 36 -8.356 -8.786 -0.945 1.00 0.00 C ATOM 0 H ILE A 36 -7.621 -12.105 -1.439 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.740 -11.326 -3.897 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.114 -10.059 -1.197 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -8.305 -9.163 -3.044 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -8.572 -10.590 -2.063 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -5.912 -7.954 -2.465 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.695 -9.148 -2.975 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -6.130 -8.853 -3.985 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -9.428 -8.588 -0.948 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -8.084 -9.293 -0.019 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -7.813 -7.844 -1.016 1.00 0.00 H new ATOM 533 N ALA A 37 -4.260 -12.259 -1.962 1.00 0.00 N ATOM 534 CA ALA A 37 -2.841 -12.594 -1.938 1.00 0.00 C ATOM 535 C ALA A 37 -2.487 -13.560 -3.064 1.00 0.00 C ATOM 536 O ALA A 37 -1.651 -13.257 -3.916 1.00 0.00 O ATOM 537 CB ALA A 37 -2.459 -13.188 -0.591 1.00 0.00 C ATOM 0 H ALA A 37 -4.771 -12.531 -1.122 1.00 0.00 H new ATOM 0 HA ALA A 37 -2.274 -11.675 -2.089 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.397 -13.433 -0.589 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.666 -12.465 0.198 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.040 -14.093 -0.415 1.00 0.00 H new ATOM 543 N ASP A 38 -3.126 -14.724 -3.061 1.00 0.00 N ATOM 544 CA ASP A 38 -2.879 -15.736 -4.082 1.00 0.00 C ATOM 545 C ASP A 38 -2.817 -15.104 -5.469 1.00 0.00 C ATOM 546 O ASP A 38 -2.074 -15.560 -6.337 1.00 0.00 O ATOM 547 CB ASP A 38 -3.970 -16.807 -4.044 1.00 0.00 C ATOM 548 CG ASP A 38 -3.902 -17.744 -5.234 1.00 0.00 C ATOM 549 OD1 ASP A 38 -2.778 -18.104 -5.641 1.00 0.00 O ATOM 550 OD2 ASP A 38 -4.972 -18.116 -5.758 1.00 0.00 O ATOM 0 H ASP A 38 -3.820 -14.991 -2.362 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.916 -16.202 -3.871 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -3.876 -17.385 -3.124 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -4.947 -16.325 -4.020 1.00 0.00 H new ATOM 555 N SER A 39 -3.603 -14.050 -5.669 1.00 0.00 N ATOM 556 CA SER A 39 -3.642 -13.359 -6.953 1.00 0.00 C ATOM 557 C SER A 39 -2.348 -12.585 -7.192 1.00 0.00 C ATOM 558 O SER A 39 -1.761 -12.654 -8.271 1.00 0.00 O ATOM 559 CB SER A 39 -4.837 -12.405 -7.006 1.00 0.00 C ATOM 560 OG SER A 39 -6.054 -13.120 -7.128 1.00 0.00 O ATOM 0 H SER A 39 -4.221 -13.656 -4.959 1.00 0.00 H new ATOM 0 HA SER A 39 -3.748 -14.107 -7.738 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.859 -11.794 -6.104 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.726 -11.724 -7.849 1.00 0.00 H new ATOM 0 HG SER A 39 -6.803 -12.489 -7.158 1.00 0.00 H new ATOM 566 N VAL A 40 -1.911 -11.848 -6.176 1.00 0.00 N ATOM 567 CA VAL A 40 -0.687 -11.062 -6.273 1.00 0.00 C ATOM 568 C VAL A 40 0.537 -11.909 -5.945 1.00 0.00 C ATOM 569 O VAL A 40 1.626 -11.383 -5.717 1.00 0.00 O ATOM 570 CB VAL A 40 -0.724 -9.846 -5.329 1.00 0.00 C ATOM 571 CG1 VAL A 40 -1.776 -8.848 -5.787 1.00 0.00 C ATOM 572 CG2 VAL A 40 -0.986 -10.291 -3.897 1.00 0.00 C ATOM 0 H VAL A 40 -2.386 -11.779 -5.276 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.617 -10.711 -7.303 1.00 0.00 H new ATOM 0 HB VAL A 40 0.248 -9.353 -5.360 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.788 -7.995 -5.108 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -1.539 -8.507 -6.795 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.756 -9.326 -5.787 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -1.009 -9.419 -3.243 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.944 -10.808 -3.846 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.193 -10.965 -3.575 1.00 0.00 H new ATOM 582 N ASN A 41 0.352 -13.225 -5.921 1.00 0.00 N ATOM 583 CA ASN A 41 1.442 -14.145 -5.620 1.00 0.00 C ATOM 584 C ASN A 41 2.159 -13.738 -4.336 1.00 0.00 C ATOM 585 O ASN A 41 3.388 -13.771 -4.262 1.00 0.00 O ATOM 586 CB ASN A 41 2.436 -14.188 -6.782 1.00 0.00 C ATOM 587 CG ASN A 41 1.979 -15.104 -7.901 1.00 0.00 C ATOM 588 OD1 ASN A 41 1.515 -16.217 -7.656 1.00 0.00 O ATOM 589 ND2 ASN A 41 2.109 -14.637 -9.138 1.00 0.00 N ATOM 0 H ASN A 41 -0.543 -13.678 -6.106 1.00 0.00 H new ATOM 0 HA ASN A 41 1.017 -15.139 -5.478 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.575 -13.181 -7.175 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.406 -14.524 -6.415 1.00 0.00 H new ATOM 0 HD21 ASN A 41 1.819 -15.208 -9.932 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.499 -13.708 -9.294 1.00 0.00 H new ATOM 596 N LEU A 42 1.384 -13.354 -3.328 1.00 0.00 N ATOM 597 CA LEU A 42 1.945 -12.941 -2.047 1.00 0.00 C ATOM 598 C LEU A 42 1.206 -13.605 -0.890 1.00 0.00 C ATOM 599 O LEU A 42 0.055 -14.024 -1.014 1.00 0.00 O ATOM 600 CB LEU A 42 1.877 -11.419 -1.905 1.00 0.00 C ATOM 601 CG LEU A 42 2.952 -10.628 -2.647 1.00 0.00 C ATOM 602 CD1 LEU A 42 2.636 -9.139 -2.618 1.00 0.00 C ATOM 603 CD2 LEU A 42 4.325 -10.895 -2.045 1.00 0.00 C ATOM 0 H LEU A 42 0.366 -13.320 -3.373 1.00 0.00 H new ATOM 0 HA LEU A 42 2.988 -13.256 -2.016 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.901 -11.085 -2.256 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.937 -11.170 -0.846 1.00 0.00 H new ATOM 0 HG LEU A 42 2.963 -10.957 -3.686 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.413 -8.592 -3.152 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.673 -8.962 -3.097 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.595 -8.796 -1.584 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.078 -10.323 -2.587 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.327 -10.596 -0.997 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.554 -11.958 -2.119 1.00 0.00 H new ATOM 615 N PRO A 43 1.881 -13.704 0.266 1.00 0.00 N ATOM 616 CA PRO A 43 1.306 -14.312 1.469 1.00 0.00 C ATOM 617 C PRO A 43 0.195 -13.462 2.076 1.00 0.00 C ATOM 618 O PRO A 43 -0.067 -12.347 1.621 1.00 0.00 O ATOM 619 CB PRO A 43 2.497 -14.398 2.426 1.00 0.00 C ATOM 620 CG PRO A 43 3.422 -13.320 1.977 1.00 0.00 C ATOM 621 CD PRO A 43 3.256 -13.225 0.486 1.00 0.00 C ATOM 0 HA PRO A 43 0.841 -15.275 1.256 1.00 0.00 H new ATOM 0 HB2 PRO A 43 2.186 -14.248 3.460 1.00 0.00 H new ATOM 0 HB3 PRO A 43 2.975 -15.376 2.376 1.00 0.00 H new ATOM 0 HG2 PRO A 43 3.179 -12.372 2.458 1.00 0.00 H new ATOM 0 HG3 PRO A 43 4.453 -13.556 2.240 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.387 -12.203 0.131 1.00 0.00 H new ATOM 0 HD3 PRO A 43 3.985 -13.841 -0.040 1.00 0.00 H new ATOM 629 N LEU A 44 -0.454 -13.992 3.106 1.00 0.00 N ATOM 630 CA LEU A 44 -1.537 -13.281 3.776 1.00 0.00 C ATOM 631 C LEU A 44 -0.987 -12.235 4.740 1.00 0.00 C ATOM 632 O LEU A 44 -1.652 -11.246 5.047 1.00 0.00 O ATOM 633 CB LEU A 44 -2.431 -14.266 4.531 1.00 0.00 C ATOM 634 CG LEU A 44 -3.285 -13.674 5.652 1.00 0.00 C ATOM 635 CD1 LEU A 44 -4.317 -12.711 5.086 1.00 0.00 C ATOM 636 CD2 LEU A 44 -3.965 -14.780 6.446 1.00 0.00 C ATOM 0 H LEU A 44 -0.249 -14.912 3.496 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.129 -12.772 3.015 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.094 -14.748 3.813 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.800 -15.046 4.956 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.631 -13.119 6.325 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.915 -12.300 5.899 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.810 -11.900 4.563 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -4.967 -13.242 4.390 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.569 -14.340 7.240 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.605 -15.362 5.784 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.209 -15.431 6.884 1.00 0.00 H new ATOM 648 N ASP A 45 0.235 -12.459 5.214 1.00 0.00 N ATOM 649 CA ASP A 45 0.877 -11.535 6.141 1.00 0.00 C ATOM 650 C ASP A 45 1.341 -10.274 5.419 1.00 0.00 C ATOM 651 O ASP A 45 1.103 -9.157 5.879 1.00 0.00 O ATOM 652 CB ASP A 45 2.066 -12.210 6.827 1.00 0.00 C ATOM 653 CG ASP A 45 2.821 -13.137 5.896 1.00 0.00 C ATOM 654 OD1 ASP A 45 2.333 -14.261 5.652 1.00 0.00 O ATOM 655 OD2 ASP A 45 3.900 -12.740 5.410 1.00 0.00 O ATOM 0 H ASP A 45 0.800 -13.273 4.971 1.00 0.00 H new ATOM 0 HA ASP A 45 0.144 -11.251 6.896 1.00 0.00 H new ATOM 0 HB2 ASP A 45 2.746 -11.446 7.204 1.00 0.00 H new ATOM 0 HB3 ASP A 45 1.712 -12.775 7.689 1.00 0.00 H new ATOM 660 N VAL A 46 2.004 -10.460 4.280 1.00 0.00 N ATOM 661 CA VAL A 46 2.500 -9.339 3.493 1.00 0.00 C ATOM 662 C VAL A 46 1.365 -8.405 3.088 1.00 0.00 C ATOM 663 O VAL A 46 1.511 -7.183 3.114 1.00 0.00 O ATOM 664 CB VAL A 46 3.230 -9.822 2.227 1.00 0.00 C ATOM 665 CG1 VAL A 46 3.407 -8.676 1.243 1.00 0.00 C ATOM 666 CG2 VAL A 46 4.573 -10.438 2.588 1.00 0.00 C ATOM 0 H VAL A 46 2.209 -11.377 3.883 1.00 0.00 H new ATOM 0 HA VAL A 46 3.204 -8.797 4.124 1.00 0.00 H new ATOM 0 HB VAL A 46 2.622 -10.589 1.749 1.00 0.00 H new ATOM 0 HG11 VAL A 46 3.925 -9.036 0.354 1.00 0.00 H new ATOM 0 HG12 VAL A 46 2.430 -8.285 0.960 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.993 -7.884 1.709 1.00 0.00 H new ATOM 0 HG21 VAL A 46 5.075 -10.774 1.681 1.00 0.00 H new ATOM 0 HG22 VAL A 46 5.191 -9.694 3.091 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.417 -11.288 3.252 1.00 0.00 H new ATOM 676 N VAL A 47 0.231 -8.990 2.713 1.00 0.00 N ATOM 677 CA VAL A 47 -0.932 -8.212 2.304 1.00 0.00 C ATOM 678 C VAL A 47 -1.566 -7.502 3.496 1.00 0.00 C ATOM 679 O VAL A 47 -1.975 -6.345 3.399 1.00 0.00 O ATOM 680 CB VAL A 47 -1.991 -9.100 1.626 1.00 0.00 C ATOM 681 CG1 VAL A 47 -3.209 -8.276 1.238 1.00 0.00 C ATOM 682 CG2 VAL A 47 -1.402 -9.798 0.410 1.00 0.00 C ATOM 0 H VAL A 47 0.094 -10.000 2.684 1.00 0.00 H new ATOM 0 HA VAL A 47 -0.580 -7.469 1.588 1.00 0.00 H new ATOM 0 HB VAL A 47 -2.308 -9.863 2.337 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -3.947 -8.920 0.760 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -3.644 -7.827 2.131 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -2.911 -7.490 0.545 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -2.165 -10.421 -0.057 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -1.055 -9.052 -0.305 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.563 -10.421 0.719 1.00 0.00 H new ATOM 692 N LYS A 48 -1.645 -8.205 4.622 1.00 0.00 N ATOM 693 CA LYS A 48 -2.227 -7.643 5.835 1.00 0.00 C ATOM 694 C LYS A 48 -1.478 -6.386 6.267 1.00 0.00 C ATOM 695 O LYS A 48 -2.077 -5.327 6.453 1.00 0.00 O ATOM 696 CB LYS A 48 -2.204 -8.678 6.961 1.00 0.00 C ATOM 697 CG LYS A 48 -3.391 -9.625 6.942 1.00 0.00 C ATOM 698 CD LYS A 48 -3.258 -10.708 8.000 1.00 0.00 C ATOM 699 CE LYS A 48 -4.618 -11.222 8.446 1.00 0.00 C ATOM 700 NZ LYS A 48 -5.165 -10.429 9.582 1.00 0.00 N ATOM 0 H LYS A 48 -1.313 -9.165 4.719 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.261 -7.371 5.621 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -1.285 -9.260 6.890 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -2.179 -8.159 7.919 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.309 -9.062 7.110 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.475 -10.085 5.957 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.668 -11.534 7.604 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.717 -10.313 8.860 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -5.314 -11.183 7.608 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -4.532 -12.268 8.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -6.093 -10.810 9.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -4.514 -10.486 10.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -5.271 -9.436 9.293 1.00 0.00 H new ATOM 714 N LYS A 49 -0.164 -6.512 6.425 1.00 0.00 N ATOM 715 CA LYS A 49 0.668 -5.388 6.833 1.00 0.00 C ATOM 716 C LYS A 49 0.401 -4.167 5.958 1.00 0.00 C ATOM 717 O LYS A 49 -0.008 -3.116 6.451 1.00 0.00 O ATOM 718 CB LYS A 49 2.149 -5.768 6.757 1.00 0.00 C ATOM 719 CG LYS A 49 2.682 -6.392 8.035 1.00 0.00 C ATOM 720 CD LYS A 49 2.395 -7.883 8.090 1.00 0.00 C ATOM 721 CE LYS A 49 2.809 -8.482 9.425 1.00 0.00 C ATOM 722 NZ LYS A 49 3.004 -9.955 9.336 1.00 0.00 N ATOM 0 H LYS A 49 0.347 -7.382 6.276 1.00 0.00 H new ATOM 0 HA LYS A 49 0.416 -5.138 7.863 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.295 -6.467 5.933 1.00 0.00 H new ATOM 0 HB3 LYS A 49 2.733 -4.877 6.526 1.00 0.00 H new ATOM 0 HG2 LYS A 49 3.757 -6.225 8.102 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.229 -5.901 8.897 1.00 0.00 H new ATOM 0 HD2 LYS A 49 1.331 -8.056 7.927 1.00 0.00 H new ATOM 0 HD3 LYS A 49 2.927 -8.387 7.283 1.00 0.00 H new ATOM 0 HE2 LYS A 49 3.733 -8.013 9.762 1.00 0.00 H new ATOM 0 HE3 LYS A 49 2.048 -8.261 10.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.286 -10.325 10.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.115 -10.406 9.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 3.748 -10.165 8.640 1.00 0.00 H new ATOM 736 N TRP A 50 0.633 -4.315 4.658 1.00 0.00 N ATOM 737 CA TRP A 50 0.416 -3.223 3.715 1.00 0.00 C ATOM 738 C TRP A 50 -0.845 -2.443 4.067 1.00 0.00 C ATOM 739 O TRP A 50 -0.795 -1.235 4.299 1.00 0.00 O ATOM 740 CB TRP A 50 0.313 -3.769 2.289 1.00 0.00 C ATOM 741 CG TRP A 50 0.173 -2.695 1.253 1.00 0.00 C ATOM 742 CD1 TRP A 50 1.173 -2.138 0.509 1.00 0.00 C ATOM 743 CD2 TRP A 50 -1.039 -2.050 0.847 1.00 0.00 C ATOM 744 NE1 TRP A 50 0.657 -1.185 -0.336 1.00 0.00 N ATOM 745 CE2 TRP A 50 -0.699 -1.112 -0.149 1.00 0.00 C ATOM 746 CE3 TRP A 50 -2.378 -2.174 1.224 1.00 0.00 C ATOM 747 CZ2 TRP A 50 -1.650 -0.305 -0.766 1.00 0.00 C ATOM 748 CZ3 TRP A 50 -3.321 -1.372 0.609 1.00 0.00 C ATOM 749 CH2 TRP A 50 -2.953 -0.448 -0.377 1.00 0.00 C ATOM 0 H TRP A 50 0.971 -5.179 4.234 1.00 0.00 H new ATOM 0 HA TRP A 50 1.268 -2.546 3.777 1.00 0.00 H new ATOM 0 HB2 TRP A 50 1.200 -4.363 2.069 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -0.544 -4.440 2.225 1.00 0.00 H new ATOM 0 HD1 TRP A 50 2.217 -2.407 0.575 1.00 0.00 H new ATOM 0 HE1 TRP A 50 1.196 -0.623 -0.995 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -2.672 -2.884 1.983 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -1.369 0.409 -1.526 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -4.359 -1.459 0.894 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -3.714 0.164 -0.839 1.00 0.00 H new ATOM 760 N PHE A 51 -1.976 -3.140 4.103 1.00 0.00 N ATOM 761 CA PHE A 51 -3.252 -2.511 4.426 1.00 0.00 C ATOM 762 C PHE A 51 -3.113 -1.588 5.633 1.00 0.00 C ATOM 763 O PHE A 51 -3.588 -0.453 5.615 1.00 0.00 O ATOM 764 CB PHE A 51 -4.315 -3.577 4.705 1.00 0.00 C ATOM 765 CG PHE A 51 -5.055 -4.020 3.475 1.00 0.00 C ATOM 766 CD1 PHE A 51 -5.962 -3.177 2.855 1.00 0.00 C ATOM 767 CD2 PHE A 51 -4.844 -5.282 2.942 1.00 0.00 C ATOM 768 CE1 PHE A 51 -6.645 -3.582 1.724 1.00 0.00 C ATOM 769 CE2 PHE A 51 -5.524 -5.692 1.810 1.00 0.00 C ATOM 770 CZ PHE A 51 -6.426 -4.841 1.202 1.00 0.00 C ATOM 0 H PHE A 51 -2.035 -4.140 3.913 1.00 0.00 H new ATOM 0 HA PHE A 51 -3.562 -1.915 3.568 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -3.838 -4.443 5.164 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -5.030 -3.185 5.429 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -6.138 -2.191 3.260 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -4.141 -5.952 3.416 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -7.349 -2.915 1.249 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -5.350 -6.677 1.402 1.00 0.00 H new ATOM 0 HZ PHE A 51 -6.960 -5.160 0.319 1.00 0.00 H new ATOM 780 N GLU A 52 -2.459 -2.083 6.678 1.00 0.00 N ATOM 781 CA GLU A 52 -2.259 -1.304 7.893 1.00 0.00 C ATOM 782 C GLU A 52 -1.352 -0.105 7.628 1.00 0.00 C ATOM 783 O GLU A 52 -1.647 1.016 8.043 1.00 0.00 O ATOM 784 CB GLU A 52 -1.657 -2.179 8.995 1.00 0.00 C ATOM 785 CG GLU A 52 -2.660 -3.119 9.641 1.00 0.00 C ATOM 786 CD GLU A 52 -3.852 -2.387 10.227 1.00 0.00 C ATOM 787 OE1 GLU A 52 -3.640 -1.426 10.995 1.00 0.00 O ATOM 788 OE2 GLU A 52 -4.997 -2.777 9.916 1.00 0.00 O ATOM 0 H GLU A 52 -2.058 -3.021 6.707 1.00 0.00 H new ATOM 0 HA GLU A 52 -3.231 -0.937 8.222 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -0.840 -2.766 8.576 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -1.227 -1.536 9.763 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -3.008 -3.838 8.899 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.165 -3.688 10.428 1.00 0.00 H new ATOM 795 N LYS A 53 -0.247 -0.350 6.934 1.00 0.00 N ATOM 796 CA LYS A 53 0.704 0.706 6.611 1.00 0.00 C ATOM 797 C LYS A 53 0.021 1.842 5.857 1.00 0.00 C ATOM 798 O LYS A 53 0.175 3.013 6.208 1.00 0.00 O ATOM 799 CB LYS A 53 1.857 0.146 5.773 1.00 0.00 C ATOM 800 CG LYS A 53 3.023 -0.362 6.604 1.00 0.00 C ATOM 801 CD LYS A 53 2.710 -1.706 7.239 1.00 0.00 C ATOM 802 CE LYS A 53 3.818 -2.146 8.186 1.00 0.00 C ATOM 803 NZ LYS A 53 5.055 -2.529 7.452 1.00 0.00 N ATOM 0 H LYS A 53 0.013 -1.272 6.584 1.00 0.00 H new ATOM 0 HA LYS A 53 1.101 1.100 7.547 1.00 0.00 H new ATOM 0 HB2 LYS A 53 1.482 -0.668 5.153 1.00 0.00 H new ATOM 0 HB3 LYS A 53 2.215 0.923 5.097 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.908 -0.453 5.974 1.00 0.00 H new ATOM 0 HG3 LYS A 53 3.260 0.363 7.383 1.00 0.00 H new ATOM 0 HD2 LYS A 53 1.768 -1.642 7.784 1.00 0.00 H new ATOM 0 HD3 LYS A 53 2.577 -2.456 6.459 1.00 0.00 H new ATOM 0 HE2 LYS A 53 4.044 -1.337 8.881 1.00 0.00 H new ATOM 0 HE3 LYS A 53 3.473 -2.991 8.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 5.780 -2.839 8.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 4.842 -3.306 6.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 5.409 -1.710 6.917 1.00 0.00 H new ATOM 817 N MET A 54 -0.734 1.490 4.823 1.00 0.00 N ATOM 818 CA MET A 54 -1.444 2.482 4.021 1.00 0.00 C ATOM 819 C MET A 54 -2.500 3.200 4.857 1.00 0.00 C ATOM 820 O MET A 54 -2.658 4.417 4.759 1.00 0.00 O ATOM 821 CB MET A 54 -2.100 1.815 2.811 1.00 0.00 C ATOM 822 CG MET A 54 -2.220 2.731 1.604 1.00 0.00 C ATOM 823 SD MET A 54 -3.766 3.657 1.582 1.00 0.00 S ATOM 824 CE MET A 54 -4.550 2.975 0.123 1.00 0.00 C ATOM 0 H MET A 54 -0.871 0.526 4.519 1.00 0.00 H new ATOM 0 HA MET A 54 -0.720 3.218 3.672 1.00 0.00 H new ATOM 0 HB2 MET A 54 -1.520 0.935 2.533 1.00 0.00 H new ATOM 0 HB3 MET A 54 -3.094 1.466 3.093 1.00 0.00 H new ATOM 0 HG2 MET A 54 -1.383 3.429 1.599 1.00 0.00 H new ATOM 0 HG3 MET A 54 -2.145 2.137 0.693 1.00 0.00 H new ATOM 0 HE1 MET A 54 -5.574 3.343 0.054 1.00 0.00 H new ATOM 0 HE2 MET A 54 -3.995 3.279 -0.764 1.00 0.00 H new ATOM 0 HE3 MET A 54 -4.559 1.887 0.190 1.00 0.00 H new ATOM 834 N GLN A 55 -3.219 2.439 5.676 1.00 0.00 N ATOM 835 CA GLN A 55 -4.260 3.004 6.526 1.00 0.00 C ATOM 836 C GLN A 55 -3.661 3.951 7.561 1.00 0.00 C ATOM 837 O GLN A 55 -4.307 4.909 7.987 1.00 0.00 O ATOM 838 CB GLN A 55 -5.036 1.888 7.227 1.00 0.00 C ATOM 839 CG GLN A 55 -6.058 1.203 6.332 1.00 0.00 C ATOM 840 CD GLN A 55 -7.032 0.343 7.112 1.00 0.00 C ATOM 841 OE1 GLN A 55 -7.440 0.694 8.219 1.00 0.00 O ATOM 842 NE2 GLN A 55 -7.411 -0.792 6.537 1.00 0.00 N ATOM 0 H GLN A 55 -3.100 1.430 5.769 1.00 0.00 H new ATOM 0 HA GLN A 55 -4.944 3.570 5.894 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -4.331 1.143 7.596 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -5.546 2.302 8.096 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -6.612 1.959 5.775 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -5.538 0.584 5.600 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -7.048 -1.044 5.618 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -8.065 -1.412 7.014 1.00 0.00 H new ATOM 851 N ALA A 56 -2.424 3.678 7.961 1.00 0.00 N ATOM 852 CA ALA A 56 -1.740 4.506 8.946 1.00 0.00 C ATOM 853 C ALA A 56 -1.122 5.739 8.292 1.00 0.00 C ATOM 854 O ALA A 56 -0.396 6.495 8.934 1.00 0.00 O ATOM 855 CB ALA A 56 -0.670 3.697 9.666 1.00 0.00 C ATOM 0 H ALA A 56 -1.875 2.890 7.618 1.00 0.00 H new ATOM 0 HA ALA A 56 -2.477 4.843 9.675 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.168 4.329 10.399 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -1.133 2.851 10.173 1.00 0.00 H new ATOM 0 HB3 ALA A 56 0.058 3.331 8.942 1.00 0.00 H new ATOM 861 N GLY A 57 -1.416 5.933 7.011 1.00 0.00 N ATOM 862 CA GLY A 57 -0.881 7.074 6.291 1.00 0.00 C ATOM 863 C GLY A 57 0.630 7.040 6.191 1.00 0.00 C ATOM 864 O GLY A 57 1.298 8.039 6.451 1.00 0.00 O ATOM 0 H GLY A 57 -2.015 5.320 6.458 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -1.308 7.100 5.288 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.188 7.992 6.792 1.00 0.00 H new ATOM 868 N GLN A 58 1.171 5.885 5.814 1.00 0.00 N ATOM 869 CA GLN A 58 2.614 5.724 5.684 1.00 0.00 C ATOM 870 C GLN A 58 3.009 5.529 4.223 1.00 0.00 C ATOM 871 O GLN A 58 3.969 6.136 3.743 1.00 0.00 O ATOM 872 CB GLN A 58 3.094 4.535 6.516 1.00 0.00 C ATOM 873 CG GLN A 58 3.126 4.813 8.011 1.00 0.00 C ATOM 874 CD GLN A 58 3.535 3.598 8.822 1.00 0.00 C ATOM 875 OE1 GLN A 58 2.679 2.583 8.842 1.00 0.00 O flip ATOM 876 NE2 GLN A 58 4.609 3.573 9.423 1.00 0.00 N flip ATOM 0 H GLN A 58 0.631 5.048 5.594 1.00 0.00 H new ATOM 0 HA GLN A 58 3.090 6.632 6.054 1.00 0.00 H new ATOM 0 HB2 GLN A 58 2.441 3.683 6.327 1.00 0.00 H new ATOM 0 HB3 GLN A 58 4.093 4.251 6.186 1.00 0.00 H new ATOM 0 HG2 GLN A 58 3.821 5.629 8.210 1.00 0.00 H new ATOM 0 HG3 GLN A 58 2.141 5.147 8.336 1.00 0.00 H new ATOM 0 HE21 GLN A 58 5.236 4.376 9.380 1.00 0.00 H new ATOM 0 HE22 GLN A 58 4.872 2.749 9.964 1.00 0.00 H new ATOM 885 N ILE A 59 2.267 4.681 3.522 1.00 0.00 N ATOM 886 CA ILE A 59 2.540 4.408 2.117 1.00 0.00 C ATOM 887 C ILE A 59 2.011 5.526 1.225 1.00 0.00 C ATOM 888 O ILE A 59 2.767 6.152 0.483 1.00 0.00 O ATOM 889 CB ILE A 59 1.914 3.072 1.670 1.00 0.00 C ATOM 890 CG1 ILE A 59 2.465 1.920 2.512 1.00 0.00 C ATOM 891 CG2 ILE A 59 2.181 2.830 0.192 1.00 0.00 C ATOM 892 CD1 ILE A 59 1.698 0.628 2.342 1.00 0.00 C ATOM 0 H ILE A 59 1.471 4.170 3.904 1.00 0.00 H new ATOM 0 HA ILE A 59 3.623 4.346 2.014 1.00 0.00 H new ATOM 0 HB ILE A 59 0.836 3.124 1.820 1.00 0.00 H new ATOM 0 HG12 ILE A 59 3.508 1.752 2.245 1.00 0.00 H new ATOM 0 HG13 ILE A 59 2.448 2.208 3.563 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.733 1.883 -0.108 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.745 3.640 -0.394 1.00 0.00 H new ATOM 0 HG23 ILE A 59 3.256 2.794 0.018 1.00 0.00 H new ATOM 0 HD11 ILE A 59 2.144 -0.145 2.968 1.00 0.00 H new ATOM 0 HD12 ILE A 59 0.660 0.780 2.637 1.00 0.00 H new ATOM 0 HD13 ILE A 59 1.737 0.316 1.298 1.00 0.00 H new