USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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 41 THR OG1 : rot 180:sc= -0.426 USER MOD Set 1.2: A 44 GLN : amide:sc= 0.105 X(o=-0.32,f=-0.43) USER MOD Set 2.1: A 29 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 30 GLN :FLIP amide:sc= -0.396 F(o=-0.91,f=-0.4) USER MOD Set 2.3: A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS :FLIP no HD1:sc= -5.68! C(o=-6.6!,f=-5.7!) USER MOD Single : A 25 LYS NZ :NH3+ -164:sc= -0.0101 (180deg=-0.137) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 CYS SG : rot 75:sc= -1.02 USER MOD Single : A 48 HIS : no HE2:sc= -0.0169 X(o=-0.017,f=-0.16) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 156:sc= -0.143 (180deg=-0.502) USER MOD ----------------------------------------------------------------- ATOM 198 N GLU A 15 9.663 -1.218 -3.288 1.00 0.00 N ATOM 199 CA GLU A 15 10.094 -0.295 -2.245 1.00 0.00 C ATOM 200 C GLU A 15 8.894 0.361 -1.568 1.00 0.00 C ATOM 201 O GLU A 15 8.757 0.317 -0.346 1.00 0.00 O ATOM 202 CB GLU A 15 11.014 0.778 -2.831 1.00 0.00 C ATOM 203 CG GLU A 15 12.467 0.345 -2.934 1.00 0.00 C ATOM 204 CD GLU A 15 13.255 1.177 -3.926 1.00 0.00 C ATOM 205 OE1 GLU A 15 12.675 1.573 -4.960 1.00 0.00 O ATOM 206 OE2 GLU A 15 14.450 1.433 -3.671 1.00 0.00 O ATOM 0 HA GLU A 15 10.644 -0.865 -1.496 1.00 0.00 H new ATOM 0 HB2 GLU A 15 10.654 1.051 -3.823 1.00 0.00 H new ATOM 0 HB3 GLU A 15 10.954 1.673 -2.212 1.00 0.00 H new ATOM 0 HG2 GLU A 15 12.934 0.418 -1.952 1.00 0.00 H new ATOM 0 HG3 GLU A 15 12.510 -0.703 -3.230 1.00 0.00 H new ATOM 213 N GLU A 16 8.029 0.970 -2.373 1.00 0.00 N ATOM 214 CA GLU A 16 6.842 1.638 -1.852 1.00 0.00 C ATOM 215 C GLU A 16 5.994 0.674 -1.027 1.00 0.00 C ATOM 216 O GLU A 16 5.377 1.065 -0.037 1.00 0.00 O ATOM 217 CB GLU A 16 6.009 2.213 -2.999 1.00 0.00 C ATOM 218 CG GLU A 16 6.700 3.341 -3.747 1.00 0.00 C ATOM 219 CD GLU A 16 6.127 3.558 -5.134 1.00 0.00 C ATOM 220 OE1 GLU A 16 4.886 3.540 -5.274 1.00 0.00 O ATOM 221 OE2 GLU A 16 6.920 3.747 -6.080 1.00 0.00 O ATOM 0 H GLU A 16 8.128 1.015 -3.387 1.00 0.00 H new ATOM 0 HA GLU A 16 7.169 2.453 -1.206 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.773 1.414 -3.701 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.062 2.578 -2.602 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.609 4.263 -3.172 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.764 3.120 -3.828 1.00 0.00 H new ATOM 228 N GLU A 17 5.968 -0.588 -1.444 1.00 0.00 N ATOM 229 CA GLU A 17 5.195 -1.608 -0.745 1.00 0.00 C ATOM 230 C GLU A 17 5.821 -1.932 0.608 1.00 0.00 C ATOM 231 O GLU A 17 5.223 -1.683 1.655 1.00 0.00 O ATOM 232 CB GLU A 17 5.100 -2.878 -1.593 1.00 0.00 C ATOM 233 CG GLU A 17 4.338 -2.686 -2.893 1.00 0.00 C ATOM 234 CD GLU A 17 4.713 -3.712 -3.946 1.00 0.00 C ATOM 235 OE1 GLU A 17 4.768 -4.913 -3.611 1.00 0.00 O ATOM 236 OE2 GLU A 17 4.951 -3.312 -5.105 1.00 0.00 O ATOM 0 H GLU A 17 6.473 -0.928 -2.262 1.00 0.00 H new ATOM 0 HA GLU A 17 4.192 -1.216 -0.577 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.107 -3.229 -1.820 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.614 -3.659 -1.009 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.268 -2.748 -2.695 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.533 -1.686 -3.280 1.00 0.00 H new ATOM 243 N GLU A 18 7.027 -2.490 0.578 1.00 0.00 N ATOM 244 CA GLU A 18 7.733 -2.849 1.802 1.00 0.00 C ATOM 245 C GLU A 18 7.491 -1.812 2.894 1.00 0.00 C ATOM 246 O GLU A 18 7.052 -2.143 3.996 1.00 0.00 O ATOM 247 CB GLU A 18 9.233 -2.981 1.532 1.00 0.00 C ATOM 248 CG GLU A 18 9.593 -4.172 0.659 1.00 0.00 C ATOM 249 CD GLU A 18 9.865 -5.426 1.467 1.00 0.00 C ATOM 250 OE1 GLU A 18 9.141 -5.663 2.457 1.00 0.00 O ATOM 251 OE2 GLU A 18 10.803 -6.170 1.111 1.00 0.00 O ATOM 0 H GLU A 18 7.535 -2.703 -0.280 1.00 0.00 H new ATOM 0 HA GLU A 18 7.347 -3.809 2.145 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.589 -2.069 1.052 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.758 -3.067 2.483 1.00 0.00 H new ATOM 0 HG2 GLU A 18 8.779 -4.364 -0.040 1.00 0.00 H new ATOM 0 HG3 GLU A 18 10.474 -3.929 0.065 1.00 0.00 H new ATOM 258 N LYS A 19 7.782 -0.553 2.582 1.00 0.00 N ATOM 259 CA LYS A 19 7.596 0.535 3.535 1.00 0.00 C ATOM 260 C LYS A 19 6.126 0.679 3.916 1.00 0.00 C ATOM 261 O LYS A 19 5.800 1.016 5.055 1.00 0.00 O ATOM 262 CB LYS A 19 8.112 1.849 2.946 1.00 0.00 C ATOM 263 CG LYS A 19 7.057 2.628 2.180 1.00 0.00 C ATOM 264 CD LYS A 19 7.678 3.483 1.087 1.00 0.00 C ATOM 265 CE LYS A 19 8.431 4.669 1.668 1.00 0.00 C ATOM 266 NZ LYS A 19 9.560 5.092 0.793 1.00 0.00 N ATOM 0 H LYS A 19 8.148 -0.261 1.676 1.00 0.00 H new ATOM 0 HA LYS A 19 8.165 0.299 4.434 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.498 2.472 3.753 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.948 1.635 2.281 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.341 1.935 1.738 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.501 3.264 2.869 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.359 2.875 0.491 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.897 3.840 0.415 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.744 5.504 1.804 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.814 4.408 2.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.048 5.903 1.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.229 4.303 0.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.192 5.366 -0.141 1.00 0.00 H new ATOM 280 N LEU A 20 5.243 0.419 2.958 1.00 0.00 N ATOM 281 CA LEU A 20 3.807 0.518 3.195 1.00 0.00 C ATOM 282 C LEU A 20 3.364 -0.460 4.278 1.00 0.00 C ATOM 283 O LEU A 20 2.713 -0.074 5.250 1.00 0.00 O ATOM 284 CB LEU A 20 3.037 0.247 1.901 1.00 0.00 C ATOM 285 CG LEU A 20 1.522 0.446 1.967 1.00 0.00 C ATOM 286 CD1 LEU A 20 1.188 1.829 2.505 1.00 0.00 C ATOM 287 CD2 LEU A 20 0.897 0.240 0.594 1.00 0.00 C ATOM 0 H LEU A 20 5.496 0.138 2.011 1.00 0.00 H new ATOM 0 HA LEU A 20 3.589 1.530 3.535 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.435 0.897 1.122 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.235 -0.779 1.592 1.00 0.00 H new ATOM 0 HG LEU A 20 1.106 -0.296 2.649 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.106 1.952 2.545 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.603 1.940 3.507 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.616 2.588 1.849 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.181 0.385 0.660 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.318 0.959 -0.109 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.106 -0.772 0.247 1.00 0.00 H new ATOM 299 N LEU A 21 3.723 -1.727 4.105 1.00 0.00 N ATOM 300 CA LEU A 21 3.365 -2.762 5.069 1.00 0.00 C ATOM 301 C LEU A 21 3.857 -2.398 6.467 1.00 0.00 C ATOM 302 O LEU A 21 3.194 -2.685 7.464 1.00 0.00 O ATOM 303 CB LEU A 21 3.954 -4.108 4.644 1.00 0.00 C ATOM 304 CG LEU A 21 3.326 -4.755 3.409 1.00 0.00 C ATOM 305 CD1 LEU A 21 2.196 -5.690 3.812 1.00 0.00 C ATOM 306 CD2 LEU A 21 2.821 -3.690 2.447 1.00 0.00 C ATOM 0 H LEU A 21 4.262 -2.063 3.306 1.00 0.00 H new ATOM 0 HA LEU A 21 2.278 -2.839 5.095 1.00 0.00 H new ATOM 0 HB2 LEU A 21 5.019 -3.973 4.457 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.863 -4.802 5.479 1.00 0.00 H new ATOM 0 HG LEU A 21 4.092 -5.341 2.901 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.761 -6.141 2.920 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.586 -6.474 4.461 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.429 -5.126 4.344 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.377 -4.169 1.574 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.070 -3.076 2.945 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.653 -3.060 2.132 1.00 0.00 H new ATOM 318 N HIS A 22 5.022 -1.762 6.531 1.00 0.00 N ATOM 319 CA HIS A 22 5.602 -1.355 7.807 1.00 0.00 C ATOM 320 C HIS A 22 4.778 -0.242 8.447 1.00 0.00 C ATOM 321 O HIS A 22 4.283 -0.386 9.566 1.00 0.00 O ATOM 322 CB HIS A 22 7.045 -0.889 7.610 1.00 0.00 C ATOM 323 CG HIS A 22 7.765 -0.613 8.894 1.00 0.00 C ATOM 324 ND1 HIS A 22 8.114 0.556 9.479 1.00 0.00 N flip ATOM 325 CD2 HIS A 22 8.215 -1.610 9.734 1.00 0.00 C flip ATOM 326 CE1 HIS A 22 8.761 0.248 10.650 1.00 0.00 C flip ATOM 327 NE2 HIS A 22 8.808 -1.065 10.781 1.00 0.00 N flip ATOM 0 H HIS A 22 5.583 -1.517 5.715 1.00 0.00 H new ATOM 0 HA HIS A 22 5.595 -2.218 8.473 1.00 0.00 H new ATOM 0 HB2 HIS A 22 7.591 -1.650 7.053 1.00 0.00 H new ATOM 0 HB3 HIS A 22 7.046 0.015 7.000 1.00 0.00 H new ATOM 0 HD2 HIS A 22 8.100 -2.670 9.563 1.00 0.00 H new ATOM 0 HE1 HIS A 22 9.166 0.964 11.350 1.00 0.00 H new ATOM 0 HE2 HIS A 22 9.230 -1.572 11.559 1.00 0.00 H new ATOM 336 N LEU A 23 4.635 0.868 7.732 1.00 0.00 N ATOM 337 CA LEU A 23 3.872 2.007 8.231 1.00 0.00 C ATOM 338 C LEU A 23 2.437 1.602 8.551 1.00 0.00 C ATOM 339 O LEU A 23 1.980 1.743 9.685 1.00 0.00 O ATOM 340 CB LEU A 23 3.878 3.140 7.202 1.00 0.00 C ATOM 341 CG LEU A 23 5.072 4.092 7.260 1.00 0.00 C ATOM 342 CD1 LEU A 23 5.390 4.634 5.875 1.00 0.00 C ATOM 343 CD2 LEU A 23 4.799 5.232 8.231 1.00 0.00 C ATOM 0 H LEU A 23 5.037 1.004 6.805 1.00 0.00 H new ATOM 0 HA LEU A 23 4.345 2.356 9.149 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.838 2.699 6.206 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.967 3.724 7.329 1.00 0.00 H new ATOM 0 HG LEU A 23 5.938 3.536 7.618 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.243 5.310 5.936 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.630 3.807 5.207 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.526 5.174 5.488 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.660 5.900 8.259 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.920 5.787 7.903 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.621 4.827 9.227 1.00 0.00 H new ATOM 355 N ALA A 24 1.731 1.097 7.544 1.00 0.00 N ATOM 356 CA ALA A 24 0.349 0.668 7.719 1.00 0.00 C ATOM 357 C ALA A 24 0.163 -0.052 9.050 1.00 0.00 C ATOM 358 O ALA A 24 -0.782 0.222 9.790 1.00 0.00 O ATOM 359 CB ALA A 24 -0.074 -0.230 6.566 1.00 0.00 C ATOM 0 H ALA A 24 2.094 0.975 6.599 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.284 1.555 7.725 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.108 -0.543 6.709 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.013 0.318 5.628 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.570 -1.109 6.534 1.00 0.00 H new ATOM 365 N LYS A 25 1.069 -0.977 9.349 1.00 0.00 N ATOM 366 CA LYS A 25 1.006 -1.737 10.591 1.00 0.00 C ATOM 367 C LYS A 25 1.287 -0.841 11.793 1.00 0.00 C ATOM 368 O LYS A 25 0.615 -0.935 12.821 1.00 0.00 O ATOM 369 CB LYS A 25 2.009 -2.893 10.558 1.00 0.00 C ATOM 370 CG LYS A 25 2.158 -3.608 11.889 1.00 0.00 C ATOM 371 CD LYS A 25 3.249 -2.982 12.740 1.00 0.00 C ATOM 372 CE LYS A 25 4.601 -3.626 12.476 1.00 0.00 C ATOM 373 NZ LYS A 25 4.687 -4.994 13.059 1.00 0.00 N ATOM 0 H LYS A 25 1.856 -1.218 8.747 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.002 -2.141 10.689 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.696 -3.613 9.802 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.982 -2.510 10.250 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.211 -3.576 12.428 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.390 -4.659 11.714 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.307 -1.914 12.531 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.995 -3.087 13.795 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.775 -3.678 11.401 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.389 -3.002 12.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.683 -5.291 13.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.286 -4.988 14.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.152 -5.659 12.465 1.00 0.00 H new ATOM 387 N LEU A 26 2.282 0.028 11.657 1.00 0.00 N ATOM 388 CA LEU A 26 2.651 0.943 12.732 1.00 0.00 C ATOM 389 C LEU A 26 1.467 1.818 13.133 1.00 0.00 C ATOM 390 O LEU A 26 1.088 1.868 14.302 1.00 0.00 O ATOM 391 CB LEU A 26 3.826 1.822 12.299 1.00 0.00 C ATOM 392 CG LEU A 26 5.170 1.113 12.136 1.00 0.00 C ATOM 393 CD1 LEU A 26 6.004 1.790 11.059 1.00 0.00 C ATOM 394 CD2 LEU A 26 5.923 1.086 13.458 1.00 0.00 C ATOM 0 H LEU A 26 2.848 0.119 10.813 1.00 0.00 H new ATOM 0 HA LEU A 26 2.949 0.349 13.596 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.570 2.295 11.351 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.946 2.620 13.031 1.00 0.00 H new ATOM 0 HG LEU A 26 4.981 0.085 11.827 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.957 1.271 10.957 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.469 1.756 10.110 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.184 2.828 11.337 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.877 0.577 13.323 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.101 2.107 13.797 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.331 0.554 14.203 1.00 0.00 H new ATOM 406 N MET A 27 0.887 2.504 12.154 1.00 0.00 N ATOM 407 CA MET A 27 -0.256 3.374 12.404 1.00 0.00 C ATOM 408 C MET A 27 -1.338 3.168 11.349 1.00 0.00 C ATOM 409 O MET A 27 -1.434 3.909 10.371 1.00 0.00 O ATOM 410 CB MET A 27 0.184 4.839 12.420 1.00 0.00 C ATOM 411 CG MET A 27 1.474 5.077 13.188 1.00 0.00 C ATOM 412 SD MET A 27 1.997 6.803 13.149 1.00 0.00 S ATOM 413 CE MET A 27 2.961 6.830 11.640 1.00 0.00 C ATOM 0 H MET A 27 1.190 2.474 11.180 1.00 0.00 H new ATOM 0 HA MET A 27 -0.670 3.116 13.379 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.313 5.182 11.394 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.609 5.443 12.861 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.338 4.766 14.224 1.00 0.00 H new ATOM 0 HG3 MET A 27 2.263 4.453 12.768 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.354 7.834 11.477 1.00 0.00 H new ATOM 0 HE2 MET A 27 3.789 6.126 11.724 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.328 6.547 10.799 1.00 0.00 H new ATOM 423 N PRO A 28 -2.173 2.137 11.549 1.00 0.00 N ATOM 424 CA PRO A 28 -3.263 1.809 10.625 1.00 0.00 C ATOM 425 C PRO A 28 -4.380 2.847 10.656 1.00 0.00 C ATOM 426 O PRO A 28 -5.310 2.798 9.850 1.00 0.00 O ATOM 427 CB PRO A 28 -3.771 0.460 11.140 1.00 0.00 C ATOM 428 CG PRO A 28 -3.405 0.443 12.584 1.00 0.00 C ATOM 429 CD PRO A 28 -2.116 1.211 12.694 1.00 0.00 C ATOM 0 HA PRO A 28 -2.926 1.785 9.589 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -4.848 0.364 11.004 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.307 -0.368 10.604 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -4.186 0.903 13.190 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -3.282 -0.579 12.943 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.047 1.746 13.641 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -1.249 0.552 12.636 1.00 0.00 H new ATOM 437 N THR A 29 -4.283 3.786 11.592 1.00 0.00 N ATOM 438 CA THR A 29 -5.286 4.835 11.729 1.00 0.00 C ATOM 439 C THR A 29 -4.669 6.215 11.530 1.00 0.00 C ATOM 440 O THR A 29 -5.246 7.225 11.930 1.00 0.00 O ATOM 441 CB THR A 29 -5.968 4.784 13.109 1.00 0.00 C ATOM 442 OG1 THR A 29 -4.986 4.898 14.145 1.00 0.00 O ATOM 443 CG2 THR A 29 -6.745 3.488 13.281 1.00 0.00 C ATOM 0 H THR A 29 -3.520 3.841 12.267 1.00 0.00 H new ATOM 0 HA THR A 29 -6.034 4.660 10.956 1.00 0.00 H new ATOM 0 HB THR A 29 -6.665 5.619 13.176 1.00 0.00 H new ATOM 0 HG1 THR A 29 -5.428 4.866 15.019 1.00 0.00 H new ATOM 0 HG21 THR A 29 -7.218 3.475 14.263 1.00 0.00 H new ATOM 0 HG22 THR A 29 -7.511 3.418 12.509 1.00 0.00 H new ATOM 0 HG23 THR A 29 -6.064 2.641 13.195 1.00 0.00 H new ATOM 451 N GLN A 30 -3.495 6.249 10.908 1.00 0.00 N ATOM 452 CA GLN A 30 -2.801 7.506 10.656 1.00 0.00 C ATOM 453 C GLN A 30 -2.427 7.636 9.183 1.00 0.00 C ATOM 454 O GLN A 30 -1.360 8.148 8.846 1.00 0.00 O ATOM 455 CB GLN A 30 -1.544 7.601 11.523 1.00 0.00 C ATOM 456 CG GLN A 30 -1.839 7.746 13.008 1.00 0.00 C ATOM 457 CD GLN A 30 -2.836 8.850 13.300 1.00 0.00 C ATOM 458 OE1 GLN A 30 -3.942 8.495 13.942 1.00 0.00 O flip ATOM 459 NE2 GLN A 30 -2.614 10.011 12.952 1.00 0.00 N flip ATOM 0 H GLN A 30 -3.005 5.421 10.570 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.476 8.322 10.914 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.937 6.709 11.367 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.949 8.453 11.194 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.226 6.802 13.392 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.910 7.950 13.541 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.750 10.240 12.460 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.294 10.743 13.156 1.00 0.00 H new ATOM 468 N TRP A 31 -3.313 7.169 8.310 1.00 0.00 N ATOM 469 CA TRP A 31 -3.075 7.233 6.873 1.00 0.00 C ATOM 470 C TRP A 31 -2.723 8.653 6.442 1.00 0.00 C ATOM 471 O TRP A 31 -1.888 8.854 5.560 1.00 0.00 O ATOM 472 CB TRP A 31 -4.308 6.747 6.109 1.00 0.00 C ATOM 473 CG TRP A 31 -4.747 5.369 6.506 1.00 0.00 C ATOM 474 CD1 TRP A 31 -5.841 5.042 7.255 1.00 0.00 C ATOM 475 CD2 TRP A 31 -4.101 4.135 6.176 1.00 0.00 C ATOM 476 NE1 TRP A 31 -5.913 3.679 7.411 1.00 0.00 N ATOM 477 CE2 TRP A 31 -4.858 3.100 6.757 1.00 0.00 C ATOM 478 CE3 TRP A 31 -2.957 3.804 5.444 1.00 0.00 C ATOM 479 CZ2 TRP A 31 -4.506 1.759 6.629 1.00 0.00 C ATOM 480 CZ3 TRP A 31 -2.609 2.473 5.318 1.00 0.00 C ATOM 481 CH2 TRP A 31 -3.382 1.463 5.907 1.00 0.00 C ATOM 0 H TRP A 31 -4.202 6.742 8.572 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.232 6.583 6.641 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -5.129 7.445 6.276 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.093 6.758 5.041 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.546 5.751 7.664 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.635 3.179 7.930 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -2.356 4.575 4.985 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.099 0.980 7.084 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.726 2.206 4.756 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -3.085 0.431 5.789 1.00 0.00 H new ATOM 492 N ARG A 32 -3.365 9.633 7.069 1.00 0.00 N ATOM 493 CA ARG A 32 -3.119 11.034 6.749 1.00 0.00 C ATOM 494 C ARG A 32 -1.659 11.401 7.000 1.00 0.00 C ATOM 495 O ARG A 32 -1.148 12.375 6.446 1.00 0.00 O ATOM 496 CB ARG A 32 -4.032 11.937 7.580 1.00 0.00 C ATOM 497 CG ARG A 32 -5.377 12.211 6.926 1.00 0.00 C ATOM 498 CD ARG A 32 -6.454 12.492 7.962 1.00 0.00 C ATOM 499 NE ARG A 32 -7.691 12.969 7.350 1.00 0.00 N ATOM 500 CZ ARG A 32 -8.604 13.684 7.999 1.00 0.00 C ATOM 501 NH1 ARG A 32 -8.419 14.003 9.273 1.00 0.00 N ATOM 502 NH2 ARG A 32 -9.704 14.081 7.373 1.00 0.00 N ATOM 0 H ARG A 32 -4.059 9.483 7.801 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.337 11.182 5.691 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.198 11.475 8.553 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.525 12.885 7.760 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -5.288 13.063 6.252 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.669 11.354 6.319 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.657 11.584 8.529 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.090 13.236 8.671 1.00 0.00 H new ATOM 0 HE ARG A 32 -7.864 12.741 6.371 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -7.574 13.699 9.757 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.122 14.552 9.768 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -9.849 13.837 6.393 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.405 14.630 7.871 1.00 0.00 H new ATOM 516 N THR A 33 -0.992 10.615 7.839 1.00 0.00 N ATOM 517 CA THR A 33 0.408 10.857 8.164 1.00 0.00 C ATOM 518 C THR A 33 1.328 9.979 7.324 1.00 0.00 C ATOM 519 O THR A 33 2.385 10.422 6.876 1.00 0.00 O ATOM 520 CB THR A 33 0.691 10.599 9.656 1.00 0.00 C ATOM 521 OG1 THR A 33 -0.087 11.489 10.464 1.00 0.00 O ATOM 522 CG2 THR A 33 2.168 10.784 9.967 1.00 0.00 C ATOM 0 H THR A 33 -1.399 9.805 8.306 1.00 0.00 H new ATOM 0 HA THR A 33 0.608 11.905 7.940 1.00 0.00 H new ATOM 0 HB THR A 33 0.415 9.569 9.882 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.098 11.317 11.411 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.343 10.596 11.026 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.755 10.084 9.373 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.466 11.804 9.725 1.00 0.00 H new ATOM 530 N ILE A 34 0.918 8.732 7.115 1.00 0.00 N ATOM 531 CA ILE A 34 1.706 7.793 6.326 1.00 0.00 C ATOM 532 C ILE A 34 1.760 8.213 4.862 1.00 0.00 C ATOM 533 O ILE A 34 2.750 7.972 4.172 1.00 0.00 O ATOM 534 CB ILE A 34 1.136 6.365 6.418 1.00 0.00 C ATOM 535 CG1 ILE A 34 1.080 5.907 7.877 1.00 0.00 C ATOM 536 CG2 ILE A 34 1.976 5.405 5.588 1.00 0.00 C ATOM 537 CD1 ILE A 34 0.270 4.647 8.085 1.00 0.00 C ATOM 0 H ILE A 34 0.046 8.349 7.481 1.00 0.00 H new ATOM 0 HA ILE A 34 2.714 7.801 6.740 1.00 0.00 H new ATOM 0 HB ILE A 34 0.122 6.368 6.019 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.096 5.740 8.236 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.655 6.706 8.484 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.561 4.400 5.663 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.969 5.724 4.546 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.001 5.403 5.960 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.274 4.382 9.142 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.756 4.816 7.757 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.707 3.834 7.505 1.00 0.00 H new ATOM 549 N ALA A 35 0.688 8.846 4.394 1.00 0.00 N ATOM 550 CA ALA A 35 0.615 9.304 3.012 1.00 0.00 C ATOM 551 C ALA A 35 1.823 10.163 2.653 1.00 0.00 C ATOM 552 O ALA A 35 2.586 9.852 1.739 1.00 0.00 O ATOM 553 CB ALA A 35 -0.674 10.079 2.781 1.00 0.00 C ATOM 0 H ALA A 35 -0.141 9.053 4.952 1.00 0.00 H new ATOM 0 HA ALA A 35 0.621 8.428 2.364 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.716 10.415 1.745 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.528 9.434 2.988 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.703 10.943 3.444 1.00 0.00 H new ATOM 559 N PRO A 36 2.001 11.271 3.388 1.00 0.00 N ATOM 560 CA PRO A 36 3.115 12.197 3.165 1.00 0.00 C ATOM 561 C PRO A 36 4.458 11.597 3.566 1.00 0.00 C ATOM 562 O PRO A 36 5.514 12.119 3.207 1.00 0.00 O ATOM 563 CB PRO A 36 2.771 13.387 4.065 1.00 0.00 C ATOM 564 CG PRO A 36 1.911 12.816 5.138 1.00 0.00 C ATOM 565 CD PRO A 36 1.130 11.704 4.493 1.00 0.00 C ATOM 0 HA PRO A 36 3.224 12.457 2.112 1.00 0.00 H new ATOM 0 HB2 PRO A 36 3.670 13.843 4.479 1.00 0.00 H new ATOM 0 HB3 PRO A 36 2.247 14.165 3.510 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.515 12.441 5.964 1.00 0.00 H new ATOM 0 HG3 PRO A 36 1.244 13.574 5.549 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.935 10.891 5.193 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.163 12.051 4.130 1.00 0.00 H new ATOM 573 N ILE A 37 4.410 10.498 4.312 1.00 0.00 N ATOM 574 CA ILE A 37 5.624 9.826 4.760 1.00 0.00 C ATOM 575 C ILE A 37 6.095 8.801 3.734 1.00 0.00 C ATOM 576 O ILE A 37 7.244 8.359 3.766 1.00 0.00 O ATOM 577 CB ILE A 37 5.410 9.121 6.112 1.00 0.00 C ATOM 578 CG1 ILE A 37 5.202 10.153 7.223 1.00 0.00 C ATOM 579 CG2 ILE A 37 6.595 8.221 6.433 1.00 0.00 C ATOM 580 CD1 ILE A 37 4.621 9.567 8.490 1.00 0.00 C ATOM 0 H ILE A 37 3.544 10.054 4.619 1.00 0.00 H new ATOM 0 HA ILE A 37 6.387 10.596 4.877 1.00 0.00 H new ATOM 0 HB ILE A 37 4.515 8.502 6.045 1.00 0.00 H new ATOM 0 HG12 ILE A 37 6.158 10.623 7.455 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.540 10.939 6.859 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.429 7.729 7.392 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.702 7.468 5.652 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.504 8.821 6.485 1.00 0.00 H new ATOM 0 HD11 ILE A 37 4.501 10.355 9.234 1.00 0.00 H new ATOM 0 HD12 ILE A 37 3.650 9.122 8.273 1.00 0.00 H new ATOM 0 HD13 ILE A 37 5.293 8.801 8.878 1.00 0.00 H new ATOM 592 N ILE A 38 5.202 8.428 2.824 1.00 0.00 N ATOM 593 CA ILE A 38 5.528 7.458 1.786 1.00 0.00 C ATOM 594 C ILE A 38 5.591 8.120 0.414 1.00 0.00 C ATOM 595 O ILE A 38 6.413 7.756 -0.425 1.00 0.00 O ATOM 596 CB ILE A 38 4.499 6.313 1.744 1.00 0.00 C ATOM 597 CG1 ILE A 38 4.573 5.483 3.027 1.00 0.00 C ATOM 598 CG2 ILE A 38 4.734 5.434 0.524 1.00 0.00 C ATOM 599 CD1 ILE A 38 3.753 4.213 2.974 1.00 0.00 C ATOM 0 H ILE A 38 4.247 8.783 2.784 1.00 0.00 H new ATOM 0 HA ILE A 38 6.507 7.048 2.034 1.00 0.00 H new ATOM 0 HB ILE A 38 3.501 6.745 1.670 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.614 5.226 3.224 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.231 6.092 3.864 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.999 4.629 0.508 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.635 6.034 -0.381 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.737 5.009 0.570 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.853 3.676 3.917 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.705 4.463 2.808 1.00 0.00 H new ATOM 0 HD13 ILE A 38 4.109 3.584 2.158 1.00 0.00 H new ATOM 611 N GLY A 39 4.718 9.098 0.194 1.00 0.00 N ATOM 612 CA GLY A 39 4.692 9.798 -1.077 1.00 0.00 C ATOM 613 C GLY A 39 3.309 9.824 -1.697 1.00 0.00 C ATOM 614 O GLY A 39 2.949 10.777 -2.388 1.00 0.00 O ATOM 0 H GLY A 39 4.028 9.418 0.874 1.00 0.00 H new ATOM 0 HA2 GLY A 39 5.041 10.820 -0.932 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.387 9.319 -1.767 1.00 0.00 H new ATOM 618 N ARG A 40 2.532 8.774 -1.451 1.00 0.00 N ATOM 619 CA ARG A 40 1.182 8.679 -1.993 1.00 0.00 C ATOM 620 C ARG A 40 0.165 9.278 -1.026 1.00 0.00 C ATOM 621 O ARG A 40 0.490 9.590 0.120 1.00 0.00 O ATOM 622 CB ARG A 40 0.828 7.219 -2.283 1.00 0.00 C ATOM 623 CG ARG A 40 1.294 6.739 -3.648 1.00 0.00 C ATOM 624 CD ARG A 40 2.755 6.319 -3.621 1.00 0.00 C ATOM 625 NE ARG A 40 3.397 6.491 -4.922 1.00 0.00 N ATOM 626 CZ ARG A 40 4.709 6.629 -5.081 1.00 0.00 C ATOM 627 NH1 ARG A 40 5.513 6.616 -4.027 1.00 0.00 N ATOM 628 NH2 ARG A 40 5.218 6.780 -6.297 1.00 0.00 N ATOM 0 H ARG A 40 2.814 7.977 -0.880 1.00 0.00 H new ATOM 0 HA ARG A 40 1.150 9.245 -2.924 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.272 6.587 -1.514 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.253 7.095 -2.213 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.678 5.899 -3.969 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.156 7.534 -4.381 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.288 6.907 -2.873 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.827 5.275 -3.316 1.00 0.00 H new ATOM 0 HE ARG A 40 2.806 6.506 -5.753 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.125 6.500 -3.091 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.520 6.722 -4.152 1.00 0.00 H new ATOM 0 HH21 ARG A 40 4.602 6.790 -7.110 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.225 6.886 -6.419 1.00 0.00 H new ATOM 642 N THR A 41 -1.068 9.438 -1.497 1.00 0.00 N ATOM 643 CA THR A 41 -2.132 10.001 -0.675 1.00 0.00 C ATOM 644 C THR A 41 -2.699 8.958 0.281 1.00 0.00 C ATOM 645 O THR A 41 -2.500 7.758 0.095 1.00 0.00 O ATOM 646 CB THR A 41 -3.276 10.560 -1.543 1.00 0.00 C ATOM 647 OG1 THR A 41 -3.814 9.523 -2.371 1.00 0.00 O ATOM 648 CG2 THR A 41 -2.784 11.706 -2.414 1.00 0.00 C ATOM 0 H THR A 41 -1.354 9.186 -2.443 1.00 0.00 H new ATOM 0 HA THR A 41 -1.690 10.815 -0.100 1.00 0.00 H new ATOM 0 HB THR A 41 -4.055 10.937 -0.880 1.00 0.00 H new ATOM 0 HG1 THR A 41 -4.541 9.886 -2.918 1.00 0.00 H new ATOM 0 HG21 THR A 41 -3.609 12.084 -3.018 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.401 12.506 -1.780 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.989 11.350 -3.069 1.00 0.00 H new ATOM 656 N ALA A 42 -3.406 9.424 1.306 1.00 0.00 N ATOM 657 CA ALA A 42 -4.004 8.531 2.290 1.00 0.00 C ATOM 658 C ALA A 42 -4.822 7.436 1.613 1.00 0.00 C ATOM 659 O ALA A 42 -4.647 6.252 1.899 1.00 0.00 O ATOM 660 CB ALA A 42 -4.873 9.319 3.259 1.00 0.00 C ATOM 0 H ALA A 42 -3.578 10.415 1.476 1.00 0.00 H new ATOM 0 HA ALA A 42 -3.198 8.054 2.848 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.313 8.639 3.988 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.262 10.060 3.776 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.667 9.824 2.708 1.00 0.00 H new ATOM 666 N ALA A 43 -5.715 7.840 0.716 1.00 0.00 N ATOM 667 CA ALA A 43 -6.558 6.893 -0.002 1.00 0.00 C ATOM 668 C ALA A 43 -5.717 5.910 -0.809 1.00 0.00 C ATOM 669 O ALA A 43 -5.982 4.709 -0.810 1.00 0.00 O ATOM 670 CB ALA A 43 -7.526 7.634 -0.913 1.00 0.00 C ATOM 0 H ALA A 43 -5.873 8.817 0.469 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.129 6.324 0.732 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.150 6.914 -1.443 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.158 8.291 -0.315 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.965 8.228 -1.634 1.00 0.00 H new ATOM 676 N GLN A 44 -4.703 6.430 -1.494 1.00 0.00 N ATOM 677 CA GLN A 44 -3.824 5.597 -2.305 1.00 0.00 C ATOM 678 C GLN A 44 -3.092 4.574 -1.442 1.00 0.00 C ATOM 679 O GLN A 44 -2.997 3.400 -1.799 1.00 0.00 O ATOM 680 CB GLN A 44 -2.812 6.465 -3.056 1.00 0.00 C ATOM 681 CG GLN A 44 -3.386 7.134 -4.295 1.00 0.00 C ATOM 682 CD GLN A 44 -2.321 7.796 -5.146 1.00 0.00 C ATOM 683 OE1 GLN A 44 -1.648 7.139 -5.941 1.00 0.00 O ATOM 684 NE2 GLN A 44 -2.162 9.104 -4.984 1.00 0.00 N ATOM 0 H GLN A 44 -4.471 7.423 -1.503 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.440 5.061 -3.027 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.433 7.233 -2.381 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -1.962 5.848 -3.347 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.914 6.391 -4.893 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.121 7.881 -3.993 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.742 9.609 -4.314 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -1.460 9.604 -5.530 1.00 0.00 H new ATOM 693 N CYS A 45 -2.576 5.029 -0.305 1.00 0.00 N ATOM 694 CA CYS A 45 -1.851 4.154 0.610 1.00 0.00 C ATOM 695 C CYS A 45 -2.757 3.044 1.132 1.00 0.00 C ATOM 696 O CYS A 45 -2.424 1.861 1.040 1.00 0.00 O ATOM 697 CB CYS A 45 -1.286 4.961 1.780 1.00 0.00 C ATOM 698 SG CYS A 45 0.062 6.076 1.324 1.00 0.00 S ATOM 0 H CYS A 45 -2.646 5.998 0.005 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.027 3.698 0.062 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -2.091 5.545 2.227 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.930 4.271 2.545 1.00 0.00 H new ATOM 0 HG CYS A 45 -0.421 7.107 0.696 1.00 0.00 H new ATOM 704 N LEU A 46 -3.902 3.431 1.682 1.00 0.00 N ATOM 705 CA LEU A 46 -4.856 2.469 2.222 1.00 0.00 C ATOM 706 C LEU A 46 -5.361 1.532 1.129 1.00 0.00 C ATOM 707 O LEU A 46 -5.360 0.313 1.295 1.00 0.00 O ATOM 708 CB LEU A 46 -6.035 3.197 2.870 1.00 0.00 C ATOM 709 CG LEU A 46 -7.269 2.345 3.167 1.00 0.00 C ATOM 710 CD1 LEU A 46 -6.957 1.309 4.235 1.00 0.00 C ATOM 711 CD2 LEU A 46 -8.433 3.225 3.599 1.00 0.00 C ATOM 0 H LEU A 46 -4.193 4.405 1.766 1.00 0.00 H new ATOM 0 HA LEU A 46 -4.345 1.874 2.979 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -5.692 3.642 3.804 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -6.333 4.017 2.217 1.00 0.00 H new ATOM 0 HG LEU A 46 -7.554 1.822 2.254 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -7.847 0.712 4.434 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.154 0.659 3.888 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.646 1.812 5.150 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.303 2.602 3.806 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.158 3.776 4.499 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.673 3.929 2.802 1.00 0.00 H new ATOM 723 N GLU A 47 -5.790 2.111 0.012 1.00 0.00 N ATOM 724 CA GLU A 47 -6.297 1.326 -1.108 1.00 0.00 C ATOM 725 C GLU A 47 -5.276 0.279 -1.544 1.00 0.00 C ATOM 726 O GLU A 47 -5.592 -0.907 -1.650 1.00 0.00 O ATOM 727 CB GLU A 47 -6.641 2.241 -2.286 1.00 0.00 C ATOM 728 CG GLU A 47 -7.610 1.618 -3.277 1.00 0.00 C ATOM 729 CD GLU A 47 -7.939 2.545 -4.431 1.00 0.00 C ATOM 730 OE1 GLU A 47 -7.036 2.818 -5.249 1.00 0.00 O ATOM 731 OE2 GLU A 47 -9.100 2.996 -4.516 1.00 0.00 O ATOM 0 H GLU A 47 -5.797 3.119 -0.142 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.201 0.813 -0.780 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -7.071 3.166 -1.903 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.722 2.508 -2.808 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -7.181 0.695 -3.668 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -8.530 1.348 -2.759 1.00 0.00 H new ATOM 738 N HIS A 48 -4.050 0.726 -1.798 1.00 0.00 N ATOM 739 CA HIS A 48 -2.982 -0.172 -2.223 1.00 0.00 C ATOM 740 C HIS A 48 -2.674 -1.202 -1.139 1.00 0.00 C ATOM 741 O HIS A 48 -2.656 -2.405 -1.400 1.00 0.00 O ATOM 742 CB HIS A 48 -1.721 0.625 -2.558 1.00 0.00 C ATOM 743 CG HIS A 48 -0.684 -0.174 -3.287 1.00 0.00 C ATOM 744 ND1 HIS A 48 -0.890 -0.707 -4.542 1.00 0.00 N ATOM 745 CD2 HIS A 48 0.573 -0.527 -2.931 1.00 0.00 C ATOM 746 CE1 HIS A 48 0.195 -1.356 -4.926 1.00 0.00 C ATOM 747 NE2 HIS A 48 1.098 -1.261 -3.967 1.00 0.00 N ATOM 0 H HIS A 48 -3.772 1.704 -1.717 1.00 0.00 H new ATOM 0 HA HIS A 48 -3.318 -0.700 -3.116 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -1.997 1.487 -3.165 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -1.288 1.010 -1.635 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -1.746 -0.615 -5.089 1.00 0.00 H new ATOM 0 HD2 HIS A 48 1.071 -0.278 -2.005 1.00 0.00 H new ATOM 0 HE1 HIS A 48 0.322 -1.876 -5.864 1.00 0.00 H new ATOM 756 N TYR A 49 -2.433 -0.721 0.075 1.00 0.00 N ATOM 757 CA TYR A 49 -2.123 -1.599 1.197 1.00 0.00 C ATOM 758 C TYR A 49 -3.111 -2.760 1.270 1.00 0.00 C ATOM 759 O TYR A 49 -2.741 -3.916 1.069 1.00 0.00 O ATOM 760 CB TYR A 49 -2.145 -0.813 2.509 1.00 0.00 C ATOM 761 CG TYR A 49 -2.069 -1.687 3.740 1.00 0.00 C ATOM 762 CD1 TYR A 49 -0.993 -2.543 3.943 1.00 0.00 C ATOM 763 CD2 TYR A 49 -3.073 -1.658 4.700 1.00 0.00 C ATOM 764 CE1 TYR A 49 -0.920 -3.344 5.066 1.00 0.00 C ATOM 765 CE2 TYR A 49 -3.007 -2.455 5.827 1.00 0.00 C ATOM 766 CZ TYR A 49 -1.929 -3.296 6.005 1.00 0.00 C ATOM 767 OH TYR A 49 -1.860 -4.092 7.126 1.00 0.00 O ATOM 0 H TYR A 49 -2.446 0.272 0.308 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.124 -2.005 1.041 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -1.309 -0.114 2.518 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -3.058 -0.219 2.551 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -0.201 -2.583 3.210 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -3.919 -1.001 4.563 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -0.077 -4.004 5.208 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -3.795 -2.419 6.564 1.00 0.00 H new ATOM 0 HH TYR A 49 -2.649 -3.937 7.686 1.00 0.00 H new ATOM 777 N GLU A 50 -4.369 -2.440 1.557 1.00 0.00 N ATOM 778 CA GLU A 50 -5.410 -3.456 1.656 1.00 0.00 C ATOM 779 C GLU A 50 -5.324 -4.439 0.492 1.00 0.00 C ATOM 780 O GLU A 50 -5.396 -5.653 0.684 1.00 0.00 O ATOM 781 CB GLU A 50 -6.792 -2.800 1.683 1.00 0.00 C ATOM 782 CG GLU A 50 -7.057 -1.989 2.940 1.00 0.00 C ATOM 783 CD GLU A 50 -8.532 -1.911 3.284 1.00 0.00 C ATOM 784 OE1 GLU A 50 -9.147 -2.975 3.503 1.00 0.00 O ATOM 785 OE2 GLU A 50 -9.070 -0.785 3.335 1.00 0.00 O ATOM 0 H GLU A 50 -4.691 -1.487 1.725 1.00 0.00 H new ATOM 0 HA GLU A 50 -5.258 -4.006 2.585 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.893 -2.150 0.814 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -7.554 -3.574 1.593 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -6.516 -2.433 3.775 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -6.665 -0.981 2.807 1.00 0.00 H new ATOM 792 N PHE A 51 -5.170 -3.906 -0.715 1.00 0.00 N ATOM 793 CA PHE A 51 -5.075 -4.735 -1.911 1.00 0.00 C ATOM 794 C PHE A 51 -3.962 -5.769 -1.769 1.00 0.00 C ATOM 795 O PHE A 51 -4.108 -6.917 -2.190 1.00 0.00 O ATOM 796 CB PHE A 51 -4.824 -3.864 -3.143 1.00 0.00 C ATOM 797 CG PHE A 51 -4.267 -4.625 -4.312 1.00 0.00 C ATOM 798 CD1 PHE A 51 -5.113 -5.208 -5.242 1.00 0.00 C ATOM 799 CD2 PHE A 51 -2.898 -4.758 -4.480 1.00 0.00 C ATOM 800 CE1 PHE A 51 -4.604 -5.909 -6.319 1.00 0.00 C ATOM 801 CE2 PHE A 51 -2.384 -5.457 -5.556 1.00 0.00 C ATOM 802 CZ PHE A 51 -3.237 -6.034 -6.476 1.00 0.00 C ATOM 0 H PHE A 51 -5.108 -2.903 -0.891 1.00 0.00 H new ATOM 0 HA PHE A 51 -6.022 -5.261 -2.034 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -5.760 -3.391 -3.440 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -4.133 -3.064 -2.878 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -6.182 -5.114 -5.124 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.226 -4.311 -3.763 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -5.274 -6.358 -7.037 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -1.315 -5.552 -5.677 1.00 0.00 H new ATOM 0 HZ PHE A 51 -2.837 -6.582 -7.316 1.00 0.00 H new ATOM 812 N LEU A 52 -2.849 -5.353 -1.175 1.00 0.00 N ATOM 813 CA LEU A 52 -1.709 -6.241 -0.978 1.00 0.00 C ATOM 814 C LEU A 52 -2.094 -7.438 -0.115 1.00 0.00 C ATOM 815 O LEU A 52 -1.846 -8.588 -0.483 1.00 0.00 O ATOM 816 CB LEU A 52 -0.552 -5.481 -0.327 1.00 0.00 C ATOM 817 CG LEU A 52 -0.030 -4.267 -1.096 1.00 0.00 C ATOM 818 CD1 LEU A 52 0.802 -3.376 -0.186 1.00 0.00 C ATOM 819 CD2 LEU A 52 0.786 -4.709 -2.302 1.00 0.00 C ATOM 0 H LEU A 52 -2.712 -4.406 -0.821 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.392 -6.607 -1.955 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -0.871 -5.150 0.661 1.00 0.00 H new ATOM 0 HB3 LEU A 52 0.275 -6.175 -0.179 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.885 -3.692 -1.452 1.00 0.00 H new ATOM 0 HD11 LEU A 52 1.165 -2.517 -0.751 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.188 -3.030 0.645 1.00 0.00 H new ATOM 0 HD13 LEU A 52 1.650 -3.941 0.200 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.149 -3.831 -2.837 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.634 -5.307 -1.968 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.160 -5.305 -2.966 1.00 0.00 H new ATOM 831 N LEU A 53 -2.704 -7.163 1.032 1.00 0.00 N ATOM 832 CA LEU A 53 -3.127 -8.217 1.947 1.00 0.00 C ATOM 833 C LEU A 53 -3.839 -9.337 1.195 1.00 0.00 C ATOM 834 O LEU A 53 -3.489 -10.510 1.331 1.00 0.00 O ATOM 835 CB LEU A 53 -4.049 -7.645 3.025 1.00 0.00 C ATOM 836 CG LEU A 53 -3.380 -6.769 4.085 1.00 0.00 C ATOM 837 CD1 LEU A 53 -2.297 -7.548 4.815 1.00 0.00 C ATOM 838 CD2 LEU A 53 -2.800 -5.513 3.450 1.00 0.00 C ATOM 0 H LEU A 53 -2.917 -6.218 1.351 1.00 0.00 H new ATOM 0 HA LEU A 53 -2.237 -8.631 2.421 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -4.827 -7.058 2.536 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -4.545 -8.475 3.528 1.00 0.00 H new ATOM 0 HG LEU A 53 -4.136 -6.469 4.811 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -1.832 -6.909 5.565 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -2.740 -8.417 5.302 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -1.542 -7.878 4.101 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -2.328 -4.901 4.219 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -2.058 -5.793 2.702 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -3.598 -4.944 2.973 1.00 0.00 H new ATOM 850 N ASP A 54 -4.837 -8.968 0.400 1.00 0.00 N ATOM 851 CA ASP A 54 -5.597 -9.941 -0.377 1.00 0.00 C ATOM 852 C ASP A 54 -4.714 -10.602 -1.430 1.00 0.00 C ATOM 853 O ASP A 54 -4.730 -11.823 -1.592 1.00 0.00 O ATOM 854 CB ASP A 54 -6.795 -9.266 -1.047 1.00 0.00 C ATOM 855 CG ASP A 54 -7.875 -10.257 -1.434 1.00 0.00 C ATOM 856 OD1 ASP A 54 -8.564 -10.768 -0.527 1.00 0.00 O ATOM 857 OD2 ASP A 54 -8.031 -10.523 -2.645 1.00 0.00 O ATOM 0 H ASP A 54 -5.139 -8.002 0.276 1.00 0.00 H new ATOM 0 HA ASP A 54 -5.959 -10.712 0.304 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -7.214 -8.522 -0.370 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -6.458 -8.734 -1.937 1.00 0.00 H new ATOM 862 N LYS A 55 -3.945 -9.789 -2.146 1.00 0.00 N ATOM 863 CA LYS A 55 -3.055 -10.294 -3.185 1.00 0.00 C ATOM 864 C LYS A 55 -2.146 -11.389 -2.637 1.00 0.00 C ATOM 865 O LYS A 55 -1.941 -12.418 -3.279 1.00 0.00 O ATOM 866 CB LYS A 55 -2.211 -9.155 -3.760 1.00 0.00 C ATOM 867 CG LYS A 55 -1.265 -9.596 -4.864 1.00 0.00 C ATOM 868 CD LYS A 55 -0.413 -8.441 -5.363 1.00 0.00 C ATOM 869 CE LYS A 55 0.858 -8.292 -4.542 1.00 0.00 C ATOM 870 NZ LYS A 55 1.765 -9.462 -4.705 1.00 0.00 N ATOM 0 H LYS A 55 -3.920 -8.776 -2.026 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.668 -10.719 -3.979 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.875 -8.383 -4.149 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.631 -8.702 -2.956 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.619 -10.392 -4.494 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.839 -10.010 -5.693 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.155 -8.603 -6.409 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.988 -7.516 -5.316 1.00 0.00 H new ATOM 0 HE2 LYS A 55 1.380 -7.383 -4.843 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.599 -8.177 -3.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.742 -9.177 -4.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.475 -10.220 -4.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.713 -9.808 -5.684 1.00 0.00 H new ATOM 884 N ALA A 56 -1.603 -11.160 -1.445 1.00 0.00 N ATOM 885 CA ALA A 56 -0.718 -12.128 -0.810 1.00 0.00 C ATOM 886 C ALA A 56 -1.429 -13.460 -0.590 1.00 0.00 C ATOM 887 O ALA A 56 -0.913 -14.517 -0.951 1.00 0.00 O ATOM 888 CB ALA A 56 -0.198 -11.581 0.511 1.00 0.00 C ATOM 0 H ALA A 56 -1.761 -10.312 -0.900 1.00 0.00 H new ATOM 0 HA ALA A 56 0.127 -12.302 -1.476 1.00 0.00 H new ATOM 0 HB1 ALA A 56 0.462 -12.315 0.974 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.355 -10.659 0.331 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.037 -11.377 1.176 1.00 0.00 H new