USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 300 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 26 CYS SG : rot 165:sc= -3.49! USER MOD Set 1.2: A 29 CYS SG : rot -49:sc= -8.32! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -6.22! C(o=-22!,f=-22!) USER MOD Set 1.4: A 39 CYS SG : rot -166:sc= -3.57! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.0123 X(o=-0.012,f=-0.3) USER MOD Single : A 12 GLN : amide:sc=-0.000854 X(o=-0.00085,f=-0.18) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 TYR OH : rot 165:sc= -1.05 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 148:sc= -0.0443 (180deg=-1.24) USER MOD Single : A 52 GLN : amide:sc=-0.00294 X(o=-0.0029,f=-0.095) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 8 57.542 3.682 20.301 1.00 0.00 N ATOM 93 CA LYS A 8 56.940 3.364 19.017 1.00 0.00 C ATOM 94 C LYS A 8 57.653 4.151 17.916 1.00 0.00 C ATOM 95 O LYS A 8 57.994 5.318 18.103 1.00 0.00 O ATOM 96 CB LYS A 8 55.429 3.598 19.062 1.00 0.00 C ATOM 97 CG LYS A 8 55.109 5.047 19.435 1.00 0.00 C ATOM 98 CD LYS A 8 53.689 5.422 19.006 1.00 0.00 C ATOM 99 CE LYS A 8 53.100 6.487 19.934 1.00 0.00 C ATOM 100 NZ LYS A 8 51.826 7.005 19.387 1.00 0.00 N ATOM 0 HA LYS A 8 57.068 2.306 18.787 1.00 0.00 H new ATOM 0 HB2 LYS A 8 54.992 3.364 18.091 1.00 0.00 H new ATOM 0 HB3 LYS A 8 54.974 2.923 19.787 1.00 0.00 H new ATOM 0 HG2 LYS A 8 55.215 5.181 20.511 1.00 0.00 H new ATOM 0 HG3 LYS A 8 55.826 5.716 18.958 1.00 0.00 H new ATOM 0 HD2 LYS A 8 53.701 5.793 17.981 1.00 0.00 H new ATOM 0 HD3 LYS A 8 53.056 4.535 19.016 1.00 0.00 H new ATOM 0 HE2 LYS A 8 52.932 6.062 20.924 1.00 0.00 H new ATOM 0 HE3 LYS A 8 53.810 7.305 20.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 51.440 7.726 20.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 51.996 7.429 18.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 51.145 6.224 19.294 1.00 0.00 H new ATOM 114 N GLN A 9 57.855 3.482 16.791 1.00 0.00 N ATOM 115 CA GLN A 9 58.520 4.105 15.659 1.00 0.00 C ATOM 116 C GLN A 9 58.106 3.418 14.356 1.00 0.00 C ATOM 117 O GLN A 9 58.130 2.192 14.262 1.00 0.00 O ATOM 118 CB GLN A 9 60.040 4.077 15.833 1.00 0.00 C ATOM 119 CG GLN A 9 60.572 2.644 15.778 1.00 0.00 C ATOM 120 CD GLN A 9 62.037 2.585 16.219 1.00 0.00 C ATOM 121 OE1 GLN A 9 62.435 3.164 17.216 1.00 0.00 O ATOM 122 NE2 GLN A 9 62.813 1.855 15.422 1.00 0.00 N ATOM 0 H GLN A 9 57.570 2.515 16.639 1.00 0.00 H new ATOM 0 HA GLN A 9 58.211 5.149 15.611 1.00 0.00 H new ATOM 0 HB2 GLN A 9 60.510 4.673 15.051 1.00 0.00 H new ATOM 0 HB3 GLN A 9 60.309 4.532 16.786 1.00 0.00 H new ATOM 0 HG2 GLN A 9 59.969 2.003 16.421 1.00 0.00 H new ATOM 0 HG3 GLN A 9 60.478 2.256 14.764 1.00 0.00 H new ATOM 0 HE21 GLN A 9 62.415 1.397 14.603 1.00 0.00 H new ATOM 0 HE22 GLN A 9 63.806 1.754 15.630 1.00 0.00 H new ATOM 131 N ASP A 10 57.734 4.239 13.385 1.00 0.00 N ATOM 132 CA ASP A 10 57.315 3.725 12.091 1.00 0.00 C ATOM 133 C ASP A 10 56.087 2.831 12.276 1.00 0.00 C ATOM 134 O ASP A 10 55.962 2.145 13.289 1.00 0.00 O ATOM 135 CB ASP A 10 58.419 2.886 11.447 1.00 0.00 C ATOM 136 CG ASP A 10 59.514 3.689 10.741 1.00 0.00 C ATOM 137 OD1 ASP A 10 59.499 4.929 10.899 1.00 0.00 O ATOM 138 OD2 ASP A 10 60.339 3.045 10.058 1.00 0.00 O ATOM 0 H ASP A 10 57.714 5.255 13.468 1.00 0.00 H new ATOM 0 HA ASP A 10 57.088 4.575 11.448 1.00 0.00 H new ATOM 0 HB2 ASP A 10 58.882 2.269 12.217 1.00 0.00 H new ATOM 0 HB3 ASP A 10 57.964 2.207 10.725 1.00 0.00 H new ATOM 143 N ARG A 11 55.213 2.867 11.282 1.00 0.00 N ATOM 144 CA ARG A 11 54.000 2.068 11.322 1.00 0.00 C ATOM 145 C ARG A 11 53.938 1.137 10.110 1.00 0.00 C ATOM 146 O ARG A 11 54.191 1.559 8.983 1.00 0.00 O ATOM 147 CB ARG A 11 52.755 2.957 11.338 1.00 0.00 C ATOM 148 CG ARG A 11 51.859 2.624 12.532 1.00 0.00 C ATOM 149 CD ARG A 11 51.899 3.743 13.576 1.00 0.00 C ATOM 150 NE ARG A 11 51.649 3.186 14.924 1.00 0.00 N ATOM 151 CZ ARG A 11 51.181 3.900 15.957 1.00 0.00 C ATOM 152 NH1 ARG A 11 50.911 5.203 15.803 1.00 0.00 N ATOM 153 NH2 ARG A 11 50.985 3.311 17.145 1.00 0.00 N ATOM 0 H ARG A 11 55.320 3.437 10.443 1.00 0.00 H new ATOM 0 HA ARG A 11 54.022 1.477 12.238 1.00 0.00 H new ATOM 0 HB2 ARG A 11 53.052 4.005 11.383 1.00 0.00 H new ATOM 0 HB3 ARG A 11 52.197 2.824 10.411 1.00 0.00 H new ATOM 0 HG2 ARG A 11 50.834 2.475 12.192 1.00 0.00 H new ATOM 0 HG3 ARG A 11 52.184 1.687 12.985 1.00 0.00 H new ATOM 0 HD2 ARG A 11 52.869 4.239 13.553 1.00 0.00 H new ATOM 0 HD3 ARG A 11 51.149 4.498 13.341 1.00 0.00 H new ATOM 0 HE ARG A 11 51.845 2.197 15.076 1.00 0.00 H new ATOM 0 HH11 ARG A 11 51.062 5.652 14.899 1.00 0.00 H new ATOM 0 HH12 ARG A 11 50.555 5.746 16.589 1.00 0.00 H new ATOM 0 HH21 ARG A 11 51.192 2.319 17.263 1.00 0.00 H new ATOM 0 HH22 ARG A 11 50.629 3.855 17.931 1.00 0.00 H new ATOM 167 N GLN A 12 53.600 -0.115 10.382 1.00 0.00 N ATOM 168 CA GLN A 12 53.501 -1.111 9.328 1.00 0.00 C ATOM 169 C GLN A 12 52.533 -0.639 8.242 1.00 0.00 C ATOM 170 O GLN A 12 51.503 -0.038 8.542 1.00 0.00 O ATOM 171 CB GLN A 12 53.073 -2.467 9.893 1.00 0.00 C ATOM 172 CG GLN A 12 51.657 -2.397 10.471 1.00 0.00 C ATOM 173 CD GLN A 12 51.303 -3.690 11.209 1.00 0.00 C ATOM 174 OE1 GLN A 12 52.058 -4.197 12.022 1.00 0.00 O ATOM 175 NE2 GLN A 12 50.115 -4.191 10.883 1.00 0.00 N ATOM 0 H GLN A 12 53.391 -0.463 11.318 1.00 0.00 H new ATOM 0 HA GLN A 12 54.486 -1.237 8.880 1.00 0.00 H new ATOM 0 HB2 GLN A 12 53.112 -3.221 9.107 1.00 0.00 H new ATOM 0 HB3 GLN A 12 53.772 -2.779 10.669 1.00 0.00 H new ATOM 0 HG2 GLN A 12 51.580 -1.551 11.154 1.00 0.00 H new ATOM 0 HG3 GLN A 12 50.940 -2.224 9.668 1.00 0.00 H new ATOM 0 HE21 GLN A 12 49.533 -3.715 10.194 1.00 0.00 H new ATOM 0 HE22 GLN A 12 49.786 -5.051 11.322 1.00 0.00 H new ATOM 184 N GLY A 13 52.899 -0.929 7.002 1.00 0.00 N ATOM 185 CA GLY A 13 52.076 -0.541 5.869 1.00 0.00 C ATOM 186 C GLY A 13 51.881 0.975 5.826 1.00 0.00 C ATOM 187 O GLY A 13 52.807 1.715 5.498 1.00 0.00 O ATOM 0 H GLY A 13 53.754 -1.428 6.757 1.00 0.00 H new ATOM 0 HA2 GLY A 13 52.543 -0.877 4.944 1.00 0.00 H new ATOM 0 HA3 GLY A 13 51.106 -1.034 5.934 1.00 0.00 H new ATOM 191 N GLY A 14 50.669 1.393 6.162 1.00 0.00 N ATOM 192 CA GLY A 14 50.342 2.809 6.166 1.00 0.00 C ATOM 193 C GLY A 14 49.436 3.165 4.985 1.00 0.00 C ATOM 194 O GLY A 14 49.363 2.422 4.007 1.00 0.00 O ATOM 0 H GLY A 14 49.903 0.777 6.433 1.00 0.00 H new ATOM 0 HA2 GLY A 14 49.846 3.069 7.101 1.00 0.00 H new ATOM 0 HA3 GLY A 14 51.258 3.398 6.117 1.00 0.00 H new ATOM 198 N GLU A 15 48.768 4.302 5.115 1.00 0.00 N ATOM 199 CA GLU A 15 47.870 4.766 4.071 1.00 0.00 C ATOM 200 C GLU A 15 47.981 6.284 3.911 1.00 0.00 C ATOM 201 O GLU A 15 48.459 6.973 4.810 1.00 0.00 O ATOM 202 CB GLU A 15 46.427 4.350 4.363 1.00 0.00 C ATOM 203 CG GLU A 15 45.782 3.707 3.133 1.00 0.00 C ATOM 204 CD GLU A 15 44.294 4.053 3.051 1.00 0.00 C ATOM 205 OE1 GLU A 15 43.995 5.163 2.560 1.00 0.00 O ATOM 206 OE2 GLU A 15 43.489 3.200 3.483 1.00 0.00 O ATOM 0 H GLU A 15 48.831 4.916 5.927 1.00 0.00 H new ATOM 0 HA GLU A 15 48.165 4.298 3.132 1.00 0.00 H new ATOM 0 HB2 GLU A 15 46.409 3.648 5.197 1.00 0.00 H new ATOM 0 HB3 GLU A 15 45.848 5.222 4.668 1.00 0.00 H new ATOM 0 HG2 GLU A 15 46.289 4.050 2.231 1.00 0.00 H new ATOM 0 HG3 GLU A 15 45.906 2.625 3.177 1.00 0.00 H new ATOM 332 N ASP A 22 48.782 20.184 11.156 1.00 0.00 N ATOM 333 CA ASP A 22 48.439 20.973 12.327 1.00 0.00 C ATOM 334 C ASP A 22 47.610 22.184 11.896 1.00 0.00 C ATOM 335 O ASP A 22 47.752 22.671 10.775 1.00 0.00 O ATOM 336 CB ASP A 22 49.695 21.486 13.033 1.00 0.00 C ATOM 337 CG ASP A 22 49.785 21.147 14.522 1.00 0.00 C ATOM 338 OD1 ASP A 22 49.979 19.948 14.820 1.00 0.00 O ATOM 339 OD2 ASP A 22 49.659 22.093 15.329 1.00 0.00 O ATOM 0 HA ASP A 22 47.877 20.336 13.010 1.00 0.00 H new ATOM 0 HB2 ASP A 22 50.570 21.075 12.529 1.00 0.00 H new ATOM 0 HB3 ASP A 22 49.741 22.569 12.919 1.00 0.00 H new ATOM 344 N ARG A 23 46.763 22.636 12.809 1.00 0.00 N ATOM 345 CA ARG A 23 45.911 23.782 12.536 1.00 0.00 C ATOM 346 C ARG A 23 46.761 25.037 12.324 1.00 0.00 C ATOM 347 O ARG A 23 46.250 26.072 11.899 1.00 0.00 O ATOM 348 CB ARG A 23 44.932 24.027 13.687 1.00 0.00 C ATOM 349 CG ARG A 23 43.657 24.709 13.187 1.00 0.00 C ATOM 350 CD ARG A 23 42.955 23.853 12.131 1.00 0.00 C ATOM 351 NE ARG A 23 41.570 23.556 12.561 1.00 0.00 N ATOM 352 CZ ARG A 23 40.570 23.257 11.720 1.00 0.00 C ATOM 353 NH1 ARG A 23 40.795 23.214 10.400 1.00 0.00 N ATOM 354 NH2 ARG A 23 39.345 23.002 12.199 1.00 0.00 N ATOM 0 H ARG A 23 46.648 22.230 13.738 1.00 0.00 H new ATOM 0 HA ARG A 23 45.344 23.565 11.631 1.00 0.00 H new ATOM 0 HB2 ARG A 23 44.679 23.079 14.162 1.00 0.00 H new ATOM 0 HB3 ARG A 23 45.407 24.648 14.447 1.00 0.00 H new ATOM 0 HG2 ARG A 23 42.982 24.885 14.025 1.00 0.00 H new ATOM 0 HG3 ARG A 23 43.903 25.684 12.765 1.00 0.00 H new ATOM 0 HD2 ARG A 23 42.944 24.377 11.175 1.00 0.00 H new ATOM 0 HD3 ARG A 23 43.505 22.924 11.979 1.00 0.00 H new ATOM 0 HE ARG A 23 41.364 23.580 13.560 1.00 0.00 H new ATOM 0 HH11 ARG A 23 41.727 23.409 10.035 1.00 0.00 H new ATOM 0 HH12 ARG A 23 40.034 22.986 9.760 1.00 0.00 H new ATOM 0 HH21 ARG A 23 39.173 23.035 13.204 1.00 0.00 H new ATOM 0 HH22 ARG A 23 38.584 22.775 11.559 1.00 0.00 H new ATOM 368 N ASP A 24 48.043 24.903 12.629 1.00 0.00 N ATOM 369 CA ASP A 24 48.969 26.013 12.478 1.00 0.00 C ATOM 370 C ASP A 24 50.195 25.545 11.694 1.00 0.00 C ATOM 371 O ASP A 24 51.300 26.041 11.908 1.00 0.00 O ATOM 372 CB ASP A 24 49.444 26.523 13.840 1.00 0.00 C ATOM 373 CG ASP A 24 49.360 28.040 14.026 1.00 0.00 C ATOM 374 OD1 ASP A 24 48.319 28.604 13.626 1.00 0.00 O ATOM 375 OD2 ASP A 24 50.339 28.600 14.565 1.00 0.00 O ATOM 0 H ASP A 24 48.463 24.042 12.980 1.00 0.00 H new ATOM 0 HA ASP A 24 48.451 26.816 11.953 1.00 0.00 H new ATOM 0 HB2 ASP A 24 48.851 26.043 14.618 1.00 0.00 H new ATOM 0 HB3 ASP A 24 50.478 26.210 13.988 1.00 0.00 H new ATOM 380 N GLN A 25 49.961 24.593 10.802 1.00 0.00 N ATOM 381 CA GLN A 25 51.033 24.051 9.984 1.00 0.00 C ATOM 382 C GLN A 25 50.722 24.250 8.500 1.00 0.00 C ATOM 383 O GLN A 25 49.615 23.954 8.049 1.00 0.00 O ATOM 384 CB GLN A 25 51.273 22.575 10.302 1.00 0.00 C ATOM 385 CG GLN A 25 52.492 22.041 9.548 1.00 0.00 C ATOM 386 CD GLN A 25 53.018 20.757 10.191 1.00 0.00 C ATOM 387 OE1 GLN A 25 53.873 20.772 11.061 1.00 0.00 O ATOM 388 NE2 GLN A 25 52.460 19.647 9.716 1.00 0.00 N ATOM 0 H GLN A 25 49.043 24.183 10.628 1.00 0.00 H new ATOM 0 HA GLN A 25 51.950 24.592 10.217 1.00 0.00 H new ATOM 0 HB2 GLN A 25 51.422 22.450 11.375 1.00 0.00 H new ATOM 0 HB3 GLN A 25 50.391 21.994 10.033 1.00 0.00 H new ATOM 0 HG2 GLN A 25 52.225 21.848 8.509 1.00 0.00 H new ATOM 0 HG3 GLN A 25 53.278 22.796 9.540 1.00 0.00 H new ATOM 0 HE21 GLN A 25 51.749 19.705 8.987 1.00 0.00 H new ATOM 0 HE22 GLN A 25 52.743 18.738 10.081 1.00 0.00 H new ATOM 397 N CYS A 26 51.715 24.748 7.780 1.00 0.00 N ATOM 398 CA CYS A 26 51.560 24.988 6.356 1.00 0.00 C ATOM 399 C CYS A 26 51.344 23.642 5.662 1.00 0.00 C ATOM 400 O CYS A 26 52.081 22.689 5.906 1.00 0.00 O ATOM 401 CB CYS A 26 52.758 25.743 5.775 1.00 0.00 C ATOM 402 SG CYS A 26 52.575 25.912 3.962 1.00 0.00 S ATOM 0 H CYS A 26 52.631 24.992 8.156 1.00 0.00 H new ATOM 0 HA CYS A 26 50.694 25.627 6.186 1.00 0.00 H new ATOM 0 HB2 CYS A 26 52.834 26.729 6.234 1.00 0.00 H new ATOM 0 HB3 CYS A 26 53.681 25.211 6.007 1.00 0.00 H new ATOM 0 HG CYS A 26 53.411 26.806 3.523 1.00 0.00 H new ATOM 407 N ALA A 27 50.330 23.608 4.809 1.00 0.00 N ATOM 408 CA ALA A 27 50.008 22.395 4.078 1.00 0.00 C ATOM 409 C ALA A 27 50.696 22.429 2.712 1.00 0.00 C ATOM 410 O ALA A 27 50.164 21.912 1.731 1.00 0.00 O ATOM 411 CB ALA A 27 48.488 22.257 3.962 1.00 0.00 C ATOM 0 H ALA A 27 49.721 24.401 4.608 1.00 0.00 H new ATOM 0 HA ALA A 27 50.376 21.518 4.610 1.00 0.00 H new ATOM 0 HB1 ALA A 27 48.246 21.347 3.413 1.00 0.00 H new ATOM 0 HB2 ALA A 27 48.050 22.207 4.959 1.00 0.00 H new ATOM 0 HB3 ALA A 27 48.084 23.119 3.431 1.00 0.00 H new ATOM 417 N TYR A 28 51.870 23.043 2.692 1.00 0.00 N ATOM 418 CA TYR A 28 52.637 23.152 1.463 1.00 0.00 C ATOM 419 C TYR A 28 54.094 22.744 1.688 1.00 0.00 C ATOM 420 O TYR A 28 54.618 21.884 0.981 1.00 0.00 O ATOM 421 CB TYR A 28 52.589 24.628 1.065 1.00 0.00 C ATOM 422 CG TYR A 28 52.940 24.889 -0.401 1.00 0.00 C ATOM 423 CD1 TYR A 28 54.229 24.686 -0.849 1.00 0.00 C ATOM 424 CD2 TYR A 28 51.967 25.328 -1.277 1.00 0.00 C ATOM 425 CE1 TYR A 28 54.560 24.932 -2.229 1.00 0.00 C ATOM 426 CE2 TYR A 28 52.298 25.574 -2.657 1.00 0.00 C ATOM 427 CZ TYR A 28 53.577 25.363 -3.065 1.00 0.00 C ATOM 428 OH TYR A 28 53.889 25.596 -4.368 1.00 0.00 O ATOM 0 H TYR A 28 52.309 23.470 3.508 1.00 0.00 H new ATOM 0 HA TYR A 28 52.225 22.498 0.694 1.00 0.00 H new ATOM 0 HB2 TYR A 28 51.589 25.015 1.263 1.00 0.00 H new ATOM 0 HB3 TYR A 28 53.278 25.187 1.698 1.00 0.00 H new ATOM 0 HD1 TYR A 28 54.990 24.342 -0.164 1.00 0.00 H new ATOM 0 HD2 TYR A 28 50.958 25.487 -0.927 1.00 0.00 H new ATOM 0 HE1 TYR A 28 55.565 24.778 -2.592 1.00 0.00 H new ATOM 0 HE2 TYR A 28 51.547 25.918 -3.352 1.00 0.00 H new ATOM 0 HH TYR A 28 53.065 25.665 -4.894 1.00 0.00 H new ATOM 438 N CYS A 29 54.708 23.379 2.675 1.00 0.00 N ATOM 439 CA CYS A 29 56.094 23.094 3.002 1.00 0.00 C ATOM 440 C CYS A 29 56.129 22.350 4.339 1.00 0.00 C ATOM 441 O CYS A 29 57.157 21.785 4.712 1.00 0.00 O ATOM 442 CB CYS A 29 56.942 24.366 3.035 1.00 0.00 C ATOM 443 SG CYS A 29 56.248 25.548 4.247 1.00 0.00 S ATOM 0 H CYS A 29 54.270 24.091 3.260 1.00 0.00 H new ATOM 0 HA CYS A 29 56.531 22.466 2.226 1.00 0.00 H new ATOM 0 HB2 CYS A 29 57.970 24.121 3.301 1.00 0.00 H new ATOM 0 HB3 CYS A 29 56.969 24.821 2.045 1.00 0.00 H new ATOM 0 HG CYS A 29 54.970 25.674 4.047 1.00 0.00 H new ATOM 448 N LYS A 30 54.994 22.371 5.021 1.00 0.00 N ATOM 449 CA LYS A 30 54.882 21.706 6.308 1.00 0.00 C ATOM 450 C LYS A 30 55.542 22.571 7.384 1.00 0.00 C ATOM 451 O LYS A 30 55.960 22.064 8.423 1.00 0.00 O ATOM 452 CB LYS A 30 55.447 20.287 6.228 1.00 0.00 C ATOM 453 CG LYS A 30 54.327 19.247 6.298 1.00 0.00 C ATOM 454 CD LYS A 30 54.073 18.621 4.925 1.00 0.00 C ATOM 455 CE LYS A 30 52.594 18.713 4.546 1.00 0.00 C ATOM 456 NZ LYS A 30 51.961 17.376 4.596 1.00 0.00 N ATOM 0 H LYS A 30 54.143 22.838 4.707 1.00 0.00 H new ATOM 0 HA LYS A 30 53.835 21.592 6.588 1.00 0.00 H new ATOM 0 HB2 LYS A 30 56.004 20.165 5.299 1.00 0.00 H new ATOM 0 HB3 LYS A 30 56.150 20.125 7.045 1.00 0.00 H new ATOM 0 HG2 LYS A 30 54.593 18.468 7.013 1.00 0.00 H new ATOM 0 HG3 LYS A 30 53.413 19.716 6.663 1.00 0.00 H new ATOM 0 HD2 LYS A 30 54.677 19.128 4.173 1.00 0.00 H new ATOM 0 HD3 LYS A 30 54.386 17.577 4.934 1.00 0.00 H new ATOM 0 HE2 LYS A 30 52.080 19.391 5.227 1.00 0.00 H new ATOM 0 HE3 LYS A 30 52.495 19.131 3.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 50.957 17.457 4.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 52.441 16.739 3.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 52.039 16.991 5.559 1.00 0.00 H new ATOM 470 N GLU A 31 55.614 23.863 7.098 1.00 0.00 N ATOM 471 CA GLU A 31 56.216 24.803 8.028 1.00 0.00 C ATOM 472 C GLU A 31 55.176 25.287 9.041 1.00 0.00 C ATOM 473 O GLU A 31 54.126 25.802 8.660 1.00 0.00 O ATOM 474 CB GLU A 31 56.847 25.981 7.285 1.00 0.00 C ATOM 475 CG GLU A 31 58.210 25.597 6.704 1.00 0.00 C ATOM 476 CD GLU A 31 58.659 26.606 5.645 1.00 0.00 C ATOM 477 OE1 GLU A 31 58.725 27.805 5.996 1.00 0.00 O ATOM 478 OE2 GLU A 31 58.926 26.158 4.510 1.00 0.00 O ATOM 0 H GLU A 31 55.265 24.281 6.235 1.00 0.00 H new ATOM 0 HA GLU A 31 57.011 24.290 8.569 1.00 0.00 H new ATOM 0 HB2 GLU A 31 56.185 26.306 6.483 1.00 0.00 H new ATOM 0 HB3 GLU A 31 56.962 26.825 7.965 1.00 0.00 H new ATOM 0 HG2 GLU A 31 58.950 25.550 7.503 1.00 0.00 H new ATOM 0 HG3 GLU A 31 58.154 24.602 6.263 1.00 0.00 H new ATOM 485 N LYS A 32 55.504 25.104 10.311 1.00 0.00 N ATOM 486 CA LYS A 32 54.612 25.516 11.381 1.00 0.00 C ATOM 487 C LYS A 32 54.709 27.032 11.565 1.00 0.00 C ATOM 488 O LYS A 32 55.758 27.550 11.946 1.00 0.00 O ATOM 489 CB LYS A 32 54.903 24.723 12.657 1.00 0.00 C ATOM 490 CG LYS A 32 53.883 25.046 13.749 1.00 0.00 C ATOM 491 CD LYS A 32 54.438 24.714 15.136 1.00 0.00 C ATOM 492 CE LYS A 32 53.379 24.933 16.217 1.00 0.00 C ATOM 493 NZ LYS A 32 53.938 24.644 17.557 1.00 0.00 N ATOM 0 H LYS A 32 56.375 24.676 10.623 1.00 0.00 H new ATOM 0 HA LYS A 32 53.578 25.291 11.122 1.00 0.00 H new ATOM 0 HB2 LYS A 32 54.881 23.655 12.439 1.00 0.00 H new ATOM 0 HB3 LYS A 32 55.907 24.955 13.012 1.00 0.00 H new ATOM 0 HG2 LYS A 32 53.618 26.102 13.703 1.00 0.00 H new ATOM 0 HG3 LYS A 32 52.968 24.480 13.575 1.00 0.00 H new ATOM 0 HD2 LYS A 32 54.776 23.678 15.158 1.00 0.00 H new ATOM 0 HD3 LYS A 32 55.308 25.338 15.342 1.00 0.00 H new ATOM 0 HE2 LYS A 32 53.021 25.962 16.180 1.00 0.00 H new ATOM 0 HE3 LYS A 32 52.520 24.289 16.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 53.206 24.798 18.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 54.258 23.655 17.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 54.743 25.276 17.741 1.00 0.00 H new ATOM 507 N GLY A 33 53.600 27.701 11.286 1.00 0.00 N ATOM 508 CA GLY A 33 53.546 29.147 11.415 1.00 0.00 C ATOM 509 C GLY A 33 52.554 29.751 10.418 1.00 0.00 C ATOM 510 O GLY A 33 51.576 30.382 10.815 1.00 0.00 O ATOM 0 H GLY A 33 52.732 27.268 10.971 1.00 0.00 H new ATOM 0 HA2 GLY A 33 53.254 29.414 12.431 1.00 0.00 H new ATOM 0 HA3 GLY A 33 54.537 29.568 11.247 1.00 0.00 H new ATOM 514 N HIS A 34 52.841 29.536 9.143 1.00 0.00 N ATOM 515 CA HIS A 34 51.987 30.050 8.086 1.00 0.00 C ATOM 516 C HIS A 34 51.165 28.907 7.488 1.00 0.00 C ATOM 517 O HIS A 34 51.416 27.738 7.781 1.00 0.00 O ATOM 518 CB HIS A 34 52.811 30.799 7.038 1.00 0.00 C ATOM 519 CG HIS A 34 53.736 29.914 6.236 1.00 0.00 C ATOM 520 ND1 HIS A 34 55.036 29.642 6.623 1.00 0.00 N ATOM 521 CD2 HIS A 34 53.534 29.243 5.065 1.00 0.00 C ATOM 522 CE1 HIS A 34 55.583 28.843 5.719 1.00 0.00 C ATOM 523 NE2 HIS A 34 54.651 28.597 4.755 1.00 0.00 N ATOM 0 H HIS A 34 53.654 29.012 8.818 1.00 0.00 H new ATOM 0 HA HIS A 34 51.287 30.776 8.500 1.00 0.00 H new ATOM 0 HB2 HIS A 34 52.133 31.311 6.356 1.00 0.00 H new ATOM 0 HB3 HIS A 34 53.402 31.567 7.537 1.00 0.00 H new ATOM 0 HD1 HIS A 34 55.495 29.996 7.462 1.00 0.00 H new ATOM 0 HD2 HIS A 34 52.621 29.238 4.489 1.00 0.00 H new ATOM 0 HE1 HIS A 34 56.591 28.455 5.742 1.00 0.00 H new ATOM 531 N TRP A 35 50.200 29.283 6.662 1.00 0.00 N ATOM 532 CA TRP A 35 49.341 28.303 6.019 1.00 0.00 C ATOM 533 C TRP A 35 49.786 28.166 4.562 1.00 0.00 C ATOM 534 O TRP A 35 50.546 28.993 4.061 1.00 0.00 O ATOM 535 CB TRP A 35 47.868 28.691 6.161 1.00 0.00 C ATOM 536 CG TRP A 35 47.199 28.148 7.426 1.00 0.00 C ATOM 537 CD1 TRP A 35 47.644 28.216 8.687 1.00 0.00 C ATOM 538 CD2 TRP A 35 45.940 27.447 7.500 1.00 0.00 C ATOM 539 NE1 TRP A 35 46.768 27.613 9.566 1.00 0.00 N ATOM 540 CE2 TRP A 35 45.699 27.131 8.821 1.00 0.00 C ATOM 541 CE3 TRP A 35 45.035 27.093 6.485 1.00 0.00 C ATOM 542 CZ2 TRP A 35 44.555 26.444 9.248 1.00 0.00 C ATOM 543 CZ3 TRP A 35 43.897 26.408 6.927 1.00 0.00 C ATOM 544 CH2 TRP A 35 43.640 26.081 8.253 1.00 0.00 C ATOM 0 H TRP A 35 49.994 30.253 6.423 1.00 0.00 H new ATOM 0 HA TRP A 35 49.435 27.331 6.503 1.00 0.00 H new ATOM 0 HB2 TRP A 35 47.788 29.778 6.158 1.00 0.00 H new ATOM 0 HB3 TRP A 35 47.322 28.329 5.290 1.00 0.00 H new ATOM 0 HD1 TRP A 35 48.572 28.684 8.979 1.00 0.00 H new ATOM 0 HE1 TRP A 35 46.884 27.535 10.576 1.00 0.00 H new ATOM 0 HE3 TRP A 35 45.204 27.331 5.445 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 44.388 26.207 10.288 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 43.168 26.113 6.186 1.00 0.00 H new ATOM 0 HH2 TRP A 35 42.737 25.549 8.515 1.00 0.00 H new ATOM 555 N ALA A 36 49.293 27.116 3.922 1.00 0.00 N ATOM 556 CA ALA A 36 49.630 26.861 2.532 1.00 0.00 C ATOM 557 C ALA A 36 49.190 28.051 1.678 1.00 0.00 C ATOM 558 O ALA A 36 49.872 28.419 0.722 1.00 0.00 O ATOM 559 CB ALA A 36 48.982 25.549 2.083 1.00 0.00 C ATOM 0 H ALA A 36 48.663 26.432 4.341 1.00 0.00 H new ATOM 0 HA ALA A 36 50.708 26.751 2.412 1.00 0.00 H new ATOM 0 HB1 ALA A 36 49.234 25.357 1.040 1.00 0.00 H new ATOM 0 HB2 ALA A 36 49.350 24.731 2.702 1.00 0.00 H new ATOM 0 HB3 ALA A 36 47.900 25.624 2.187 1.00 0.00 H new ATOM 565 N LYS A 37 48.054 28.620 2.053 1.00 0.00 N ATOM 566 CA LYS A 37 47.515 29.762 1.333 1.00 0.00 C ATOM 567 C LYS A 37 48.411 30.979 1.572 1.00 0.00 C ATOM 568 O LYS A 37 48.222 32.025 0.953 1.00 0.00 O ATOM 569 CB LYS A 37 46.051 29.992 1.711 1.00 0.00 C ATOM 570 CG LYS A 37 45.119 29.171 0.820 1.00 0.00 C ATOM 571 CD LYS A 37 44.094 28.404 1.658 1.00 0.00 C ATOM 572 CE LYS A 37 44.618 27.014 2.028 1.00 0.00 C ATOM 573 NZ LYS A 37 44.254 26.029 0.985 1.00 0.00 N ATOM 0 H LYS A 37 47.492 28.312 2.846 1.00 0.00 H new ATOM 0 HA LYS A 37 47.516 29.571 0.260 1.00 0.00 H new ATOM 0 HB2 LYS A 37 45.894 29.720 2.755 1.00 0.00 H new ATOM 0 HB3 LYS A 37 45.810 31.051 1.618 1.00 0.00 H new ATOM 0 HG2 LYS A 37 44.603 29.830 0.122 1.00 0.00 H new ATOM 0 HG3 LYS A 37 45.704 28.471 0.224 1.00 0.00 H new ATOM 0 HD2 LYS A 37 43.868 28.965 2.565 1.00 0.00 H new ATOM 0 HD3 LYS A 37 43.162 28.309 1.101 1.00 0.00 H new ATOM 0 HE2 LYS A 37 45.701 27.046 2.144 1.00 0.00 H new ATOM 0 HE3 LYS A 37 44.204 26.706 2.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 44.617 25.091 1.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 43.219 25.987 0.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 44.670 26.316 0.076 1.00 0.00 H new ATOM 587 N ASP A 38 49.368 30.801 2.472 1.00 0.00 N ATOM 588 CA ASP A 38 50.294 31.872 2.800 1.00 0.00 C ATOM 589 C ASP A 38 51.728 31.345 2.716 1.00 0.00 C ATOM 590 O ASP A 38 52.639 31.914 3.316 1.00 0.00 O ATOM 591 CB ASP A 38 50.062 32.384 4.223 1.00 0.00 C ATOM 592 CG ASP A 38 49.912 33.902 4.348 1.00 0.00 C ATOM 593 OD1 ASP A 38 48.879 34.413 3.863 1.00 0.00 O ATOM 594 OD2 ASP A 38 50.834 34.517 4.925 1.00 0.00 O ATOM 0 H ASP A 38 49.522 29.932 2.984 1.00 0.00 H new ATOM 0 HA ASP A 38 50.132 32.685 2.093 1.00 0.00 H new ATOM 0 HB2 ASP A 38 49.164 31.911 4.621 1.00 0.00 H new ATOM 0 HB3 ASP A 38 50.895 32.064 4.849 1.00 0.00 H new ATOM 599 N CYS A 39 51.883 30.264 1.966 1.00 0.00 N ATOM 600 CA CYS A 39 53.191 29.654 1.795 1.00 0.00 C ATOM 601 C CYS A 39 54.042 30.578 0.924 1.00 0.00 C ATOM 602 O CYS A 39 53.588 31.047 -0.119 1.00 0.00 O ATOM 603 CB CYS A 39 53.086 28.247 1.202 1.00 0.00 C ATOM 604 SG CYS A 39 54.706 27.401 1.304 1.00 0.00 S ATOM 0 H CYS A 39 51.125 29.795 1.470 1.00 0.00 H new ATOM 0 HA CYS A 39 53.668 29.533 2.767 1.00 0.00 H new ATOM 0 HB2 CYS A 39 52.332 27.672 1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 39 52.762 28.305 0.163 1.00 0.00 H new ATOM 0 HG CYS A 39 54.693 26.346 0.545 1.00 0.00 H new ATOM 609 N PRO A 40 55.296 30.820 1.394 1.00 0.00 N ATOM 610 CA PRO A 40 56.215 31.679 0.669 1.00 0.00 C ATOM 611 C PRO A 40 56.778 30.967 -0.562 1.00 0.00 C ATOM 612 O PRO A 40 57.590 31.531 -1.294 1.00 0.00 O ATOM 613 CB PRO A 40 57.286 32.052 1.682 1.00 0.00 C ATOM 614 CG PRO A 40 57.185 31.022 2.795 1.00 0.00 C ATOM 615 CD PRO A 40 55.867 30.281 2.625 1.00 0.00 C ATOM 0 HA PRO A 40 55.732 32.572 0.272 1.00 0.00 H new ATOM 0 HB2 PRO A 40 58.276 32.038 1.226 1.00 0.00 H new ATOM 0 HB3 PRO A 40 57.126 33.059 2.067 1.00 0.00 H new ATOM 0 HG2 PRO A 40 58.023 30.326 2.749 1.00 0.00 H new ATOM 0 HG3 PRO A 40 57.227 31.508 3.770 1.00 0.00 H new ATOM 0 HD2 PRO A 40 56.024 29.205 2.551 1.00 0.00 H new ATOM 0 HD3 PRO A 40 55.206 30.449 3.475 1.00 0.00 H new ATOM 623 N LYS A 41 56.324 29.736 -0.752 1.00 0.00 N ATOM 624 CA LYS A 41 56.772 28.940 -1.883 1.00 0.00 C ATOM 625 C LYS A 41 55.773 29.087 -3.032 1.00 0.00 C ATOM 626 O LYS A 41 56.110 28.831 -4.188 1.00 0.00 O ATOM 627 CB LYS A 41 57.010 27.490 -1.455 1.00 0.00 C ATOM 628 CG LYS A 41 58.256 27.375 -0.575 1.00 0.00 C ATOM 629 CD LYS A 41 58.011 26.427 0.601 1.00 0.00 C ATOM 630 CE LYS A 41 58.717 25.087 0.382 1.00 0.00 C ATOM 631 NZ LYS A 41 59.744 24.866 1.424 1.00 0.00 N ATOM 0 H LYS A 41 55.651 29.271 -0.142 1.00 0.00 H new ATOM 0 HA LYS A 41 57.733 29.302 -2.248 1.00 0.00 H new ATOM 0 HB2 LYS A 41 56.141 27.121 -0.911 1.00 0.00 H new ATOM 0 HB3 LYS A 41 57.125 26.861 -2.338 1.00 0.00 H new ATOM 0 HG2 LYS A 41 59.094 27.013 -1.170 1.00 0.00 H new ATOM 0 HG3 LYS A 41 58.534 28.360 -0.201 1.00 0.00 H new ATOM 0 HD2 LYS A 41 58.370 26.885 1.523 1.00 0.00 H new ATOM 0 HD3 LYS A 41 56.940 26.262 0.723 1.00 0.00 H new ATOM 0 HE2 LYS A 41 57.988 24.277 0.404 1.00 0.00 H new ATOM 0 HE3 LYS A 41 59.181 25.071 -0.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 59.825 23.848 1.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 60.660 25.228 1.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 59.470 25.367 2.293 1.00 0.00 H new ATOM 667 N PRO A 43 54.329 29.533 -5.958 1.00 0.00 N ATOM 668 CA PRO A 43 54.883 30.041 -7.201 1.00 0.00 C ATOM 669 C PRO A 43 53.830 30.818 -7.994 1.00 0.00 C ATOM 670 O PRO A 43 53.893 32.043 -8.083 1.00 0.00 O ATOM 671 CB PRO A 43 55.392 28.812 -7.937 1.00 0.00 C ATOM 672 CG PRO A 43 54.692 27.623 -7.296 1.00 0.00 C ATOM 673 CD PRO A 43 54.066 28.098 -5.994 1.00 0.00 C ATOM 0 HA PRO A 43 55.690 30.756 -7.040 1.00 0.00 H new ATOM 0 HB2 PRO A 43 55.165 28.872 -9.001 1.00 0.00 H new ATOM 0 HB3 PRO A 43 56.475 28.723 -7.847 1.00 0.00 H new ATOM 0 HG2 PRO A 43 53.928 27.224 -7.964 1.00 0.00 H new ATOM 0 HG3 PRO A 43 55.402 26.818 -7.107 1.00 0.00 H new ATOM 0 HD2 PRO A 43 52.996 27.891 -5.970 1.00 0.00 H new ATOM 0 HD3 PRO A 43 54.508 27.593 -5.135 1.00 0.00 H new ATOM 681 N ARG A 44 52.886 30.074 -8.550 1.00 0.00 N ATOM 682 CA ARG A 44 51.820 30.677 -9.332 1.00 0.00 C ATOM 683 C ARG A 44 50.844 29.603 -9.819 1.00 0.00 C ATOM 684 O ARG A 44 51.120 28.904 -10.792 1.00 0.00 O ATOM 685 CB ARG A 44 52.382 31.430 -10.540 1.00 0.00 C ATOM 686 CG ARG A 44 51.261 32.088 -11.347 1.00 0.00 C ATOM 687 CD ARG A 44 51.025 33.527 -10.884 1.00 0.00 C ATOM 688 NE ARG A 44 49.730 34.021 -11.405 1.00 0.00 N ATOM 689 CZ ARG A 44 48.536 33.597 -10.970 1.00 0.00 C ATOM 690 NH1 ARG A 44 48.464 32.671 -10.004 1.00 0.00 N ATOM 691 NH2 ARG A 44 47.413 34.101 -11.499 1.00 0.00 N ATOM 0 H ARG A 44 52.837 29.058 -8.475 1.00 0.00 H new ATOM 0 HA ARG A 44 51.296 31.383 -8.688 1.00 0.00 H new ATOM 0 HB2 ARG A 44 53.087 32.190 -10.203 1.00 0.00 H new ATOM 0 HB3 ARG A 44 52.937 30.741 -11.177 1.00 0.00 H new ATOM 0 HG2 ARG A 44 51.518 32.080 -12.406 1.00 0.00 H new ATOM 0 HG3 ARG A 44 50.342 31.512 -11.238 1.00 0.00 H new ATOM 0 HD2 ARG A 44 51.029 33.573 -9.795 1.00 0.00 H new ATOM 0 HD3 ARG A 44 51.835 34.167 -11.233 1.00 0.00 H new ATOM 0 HE ARG A 44 49.748 34.728 -12.140 1.00 0.00 H new ATOM 0 HH11 ARG A 44 49.319 32.289 -9.599 1.00 0.00 H new ATOM 0 HH12 ARG A 44 47.555 32.349 -9.673 1.00 0.00 H new ATOM 0 HH21 ARG A 44 47.467 34.807 -12.233 1.00 0.00 H new ATOM 0 HH22 ARG A 44 46.504 33.778 -11.168 1.00 0.00 H new ATOM 705 N GLY A 45 49.724 29.507 -9.118 1.00 0.00 N ATOM 706 CA GLY A 45 48.706 28.529 -9.466 1.00 0.00 C ATOM 707 C GLY A 45 48.335 28.628 -10.947 1.00 0.00 C ATOM 708 O GLY A 45 48.949 29.387 -11.696 1.00 0.00 O ATOM 0 H GLY A 45 49.499 30.089 -8.311 1.00 0.00 H new ATOM 0 HA2 GLY A 45 49.070 27.526 -9.245 1.00 0.00 H new ATOM 0 HA3 GLY A 45 47.819 28.689 -8.854 1.00 0.00 H new ATOM 712 N PRO A 46 47.303 27.832 -11.334 1.00 0.00 N ATOM 713 CA PRO A 46 46.629 26.963 -10.384 1.00 0.00 C ATOM 714 C PRO A 46 47.491 25.744 -10.049 1.00 0.00 C ATOM 715 O PRO A 46 47.917 25.575 -8.907 1.00 0.00 O ATOM 716 CB PRO A 46 45.314 26.596 -11.051 1.00 0.00 C ATOM 717 CG PRO A 46 45.500 26.889 -12.531 1.00 0.00 C ATOM 718 CD PRO A 46 46.754 27.736 -12.684 1.00 0.00 C ATOM 0 HA PRO A 46 46.451 27.447 -9.424 1.00 0.00 H new ATOM 0 HB2 PRO A 46 45.074 25.545 -10.888 1.00 0.00 H new ATOM 0 HB3 PRO A 46 44.491 27.179 -10.638 1.00 0.00 H new ATOM 0 HG2 PRO A 46 45.595 25.961 -13.095 1.00 0.00 H new ATOM 0 HG3 PRO A 46 44.632 27.416 -12.928 1.00 0.00 H new ATOM 0 HD2 PRO A 46 47.464 27.272 -13.368 1.00 0.00 H new ATOM 0 HD3 PRO A 46 46.520 28.721 -13.087 1.00 0.00 H new ATOM 726 N ARG A 47 47.723 24.926 -11.064 1.00 0.00 N ATOM 727 CA ARG A 47 48.527 23.728 -10.892 1.00 0.00 C ATOM 728 C ARG A 47 47.758 22.686 -10.077 1.00 0.00 C ATOM 729 O ARG A 47 46.842 23.029 -9.329 1.00 0.00 O ATOM 730 CB ARG A 47 49.845 24.045 -10.185 1.00 0.00 C ATOM 731 CG ARG A 47 51.008 23.286 -10.827 1.00 0.00 C ATOM 732 CD ARG A 47 51.392 23.905 -12.173 1.00 0.00 C ATOM 733 NE ARG A 47 50.586 23.301 -13.256 1.00 0.00 N ATOM 734 CZ ARG A 47 50.344 23.894 -14.432 1.00 0.00 C ATOM 735 NH1 ARG A 47 50.844 25.111 -14.685 1.00 0.00 N ATOM 736 NH2 ARG A 47 49.602 23.270 -15.358 1.00 0.00 N ATOM 0 H ARG A 47 47.368 25.069 -12.010 1.00 0.00 H new ATOM 0 HA ARG A 47 48.746 23.331 -11.883 1.00 0.00 H new ATOM 0 HB2 ARG A 47 50.037 25.117 -10.230 1.00 0.00 H new ATOM 0 HB3 ARG A 47 49.770 23.778 -9.131 1.00 0.00 H new ATOM 0 HG2 ARG A 47 51.869 23.299 -10.158 1.00 0.00 H new ATOM 0 HG3 ARG A 47 50.731 22.241 -10.969 1.00 0.00 H new ATOM 0 HD2 ARG A 47 51.231 24.983 -12.146 1.00 0.00 H new ATOM 0 HD3 ARG A 47 52.453 23.746 -12.366 1.00 0.00 H new ATOM 0 HE ARG A 47 50.190 22.375 -13.097 1.00 0.00 H new ATOM 0 HH11 ARG A 47 51.409 25.586 -13.982 1.00 0.00 H new ATOM 0 HH12 ARG A 47 50.659 25.562 -15.581 1.00 0.00 H new ATOM 0 HH21 ARG A 47 49.221 22.343 -15.167 1.00 0.00 H new ATOM 0 HH22 ARG A 47 49.418 23.722 -16.254 1.00 0.00 H new ATOM 750 N GLY A 48 48.157 21.434 -10.248 1.00 0.00 N ATOM 751 CA GLY A 48 47.517 20.341 -9.538 1.00 0.00 C ATOM 752 C GLY A 48 48.480 19.166 -9.355 1.00 0.00 C ATOM 753 O GLY A 48 48.757 18.433 -10.303 1.00 0.00 O ATOM 0 H GLY A 48 48.916 21.153 -10.869 1.00 0.00 H new ATOM 0 HA2 GLY A 48 47.172 20.688 -8.564 1.00 0.00 H new ATOM 0 HA3 GLY A 48 46.636 20.011 -10.089 1.00 0.00 H new ATOM 757 N PRO A 49 48.979 19.021 -8.099 1.00 0.00 N ATOM 758 CA PRO A 49 49.906 17.949 -7.780 1.00 0.00 C ATOM 759 C PRO A 49 49.179 16.606 -7.684 1.00 0.00 C ATOM 760 O PRO A 49 48.208 16.473 -6.940 1.00 0.00 O ATOM 761 CB PRO A 49 50.557 18.367 -6.472 1.00 0.00 C ATOM 762 CG PRO A 49 49.642 19.422 -5.870 1.00 0.00 C ATOM 763 CD PRO A 49 48.674 19.871 -6.952 1.00 0.00 C ATOM 0 HA PRO A 49 50.659 17.800 -8.554 1.00 0.00 H new ATOM 0 HB2 PRO A 49 50.666 17.515 -5.800 1.00 0.00 H new ATOM 0 HB3 PRO A 49 51.556 18.768 -6.643 1.00 0.00 H new ATOM 0 HG2 PRO A 49 49.099 19.015 -5.017 1.00 0.00 H new ATOM 0 HG3 PRO A 49 50.224 20.268 -5.503 1.00 0.00 H new ATOM 0 HD2 PRO A 49 47.639 19.749 -6.633 1.00 0.00 H new ATOM 0 HD3 PRO A 49 48.811 20.925 -7.193 1.00 0.00 H new ATOM 771 N ARG A 50 49.677 15.644 -8.446 1.00 0.00 N ATOM 772 CA ARG A 50 49.087 14.317 -8.457 1.00 0.00 C ATOM 773 C ARG A 50 50.169 13.253 -8.264 1.00 0.00 C ATOM 774 O ARG A 50 50.928 12.960 -9.187 1.00 0.00 O ATOM 775 CB ARG A 50 48.349 14.051 -9.770 1.00 0.00 C ATOM 776 CG ARG A 50 47.153 13.122 -9.550 1.00 0.00 C ATOM 777 CD ARG A 50 47.081 12.054 -10.643 1.00 0.00 C ATOM 778 NE ARG A 50 45.965 11.122 -10.367 1.00 0.00 N ATOM 779 CZ ARG A 50 46.063 10.049 -9.570 1.00 0.00 C ATOM 780 NH1 ARG A 50 47.224 9.766 -8.966 1.00 0.00 N ATOM 781 NH2 ARG A 50 44.997 9.259 -9.376 1.00 0.00 N ATOM 0 H ARG A 50 50.483 15.757 -9.061 1.00 0.00 H new ATOM 0 HA ARG A 50 48.372 14.267 -7.636 1.00 0.00 H new ATOM 0 HB2 ARG A 50 48.007 14.994 -10.197 1.00 0.00 H new ATOM 0 HB3 ARG A 50 49.033 13.604 -10.491 1.00 0.00 H new ATOM 0 HG2 ARG A 50 47.234 12.644 -8.574 1.00 0.00 H new ATOM 0 HG3 ARG A 50 46.232 13.704 -9.544 1.00 0.00 H new ATOM 0 HD2 ARG A 50 46.940 12.526 -11.615 1.00 0.00 H new ATOM 0 HD3 ARG A 50 48.021 11.505 -10.689 1.00 0.00 H new ATOM 0 HE ARG A 50 45.066 11.308 -10.811 1.00 0.00 H new ATOM 0 HH11 ARG A 50 48.035 10.367 -9.112 1.00 0.00 H new ATOM 0 HH12 ARG A 50 47.298 8.949 -8.360 1.00 0.00 H new ATOM 0 HH21 ARG A 50 44.112 9.475 -9.835 1.00 0.00 H new ATOM 0 HH22 ARG A 50 45.071 8.442 -8.770 1.00 0.00 H new ATOM 795 N PRO A 51 50.207 12.688 -7.027 1.00 0.00 N ATOM 796 CA PRO A 51 51.184 11.664 -6.702 1.00 0.00 C ATOM 797 C PRO A 51 50.808 10.324 -7.339 1.00 0.00 C ATOM 798 O PRO A 51 49.790 9.730 -6.987 1.00 0.00 O ATOM 799 CB PRO A 51 51.209 11.612 -5.182 1.00 0.00 C ATOM 800 CG PRO A 51 49.920 12.273 -4.721 1.00 0.00 C ATOM 801 CD PRO A 51 49.323 13.009 -5.910 1.00 0.00 C ATOM 0 HA PRO A 51 52.175 11.889 -7.097 1.00 0.00 H new ATOM 0 HB2 PRO A 51 51.269 10.583 -4.827 1.00 0.00 H new ATOM 0 HB3 PRO A 51 52.079 12.136 -4.788 1.00 0.00 H new ATOM 0 HG2 PRO A 51 49.221 11.526 -4.344 1.00 0.00 H new ATOM 0 HG3 PRO A 51 50.117 12.966 -3.903 1.00 0.00 H new ATOM 0 HD2 PRO A 51 48.302 12.682 -6.106 1.00 0.00 H new ATOM 0 HD3 PRO A 51 49.284 14.084 -5.732 1.00 0.00 H new ATOM 809 N GLN A 52 51.648 9.889 -8.266 1.00 0.00 N ATOM 810 CA GLN A 52 51.417 8.631 -8.955 1.00 0.00 C ATOM 811 C GLN A 52 51.353 7.479 -7.951 1.00 0.00 C ATOM 812 O GLN A 52 51.926 7.564 -6.866 1.00 0.00 O ATOM 813 CB GLN A 52 52.493 8.379 -10.011 1.00 0.00 C ATOM 814 CG GLN A 52 52.143 9.075 -11.329 1.00 0.00 C ATOM 815 CD GLN A 52 51.870 8.052 -12.433 1.00 0.00 C ATOM 816 OE1 GLN A 52 51.147 7.085 -12.254 1.00 0.00 O ATOM 817 NE2 GLN A 52 52.484 8.318 -13.582 1.00 0.00 N ATOM 0 H GLN A 52 52.490 10.386 -8.556 1.00 0.00 H new ATOM 0 HA GLN A 52 50.458 8.692 -9.469 1.00 0.00 H new ATOM 0 HB2 GLN A 52 53.455 8.742 -9.649 1.00 0.00 H new ATOM 0 HB3 GLN A 52 52.599 7.307 -10.179 1.00 0.00 H new ATOM 0 HG2 GLN A 52 51.266 9.707 -11.189 1.00 0.00 H new ATOM 0 HG3 GLN A 52 52.962 9.728 -11.628 1.00 0.00 H new ATOM 0 HE21 GLN A 52 53.076 9.145 -13.665 1.00 0.00 H new ATOM 0 HE22 GLN A 52 52.363 7.695 -14.381 1.00 0.00 H new ATOM 826 N THR A 53 50.651 6.429 -8.348 1.00 0.00 N ATOM 827 CA THR A 53 50.505 5.260 -7.495 1.00 0.00 C ATOM 828 C THR A 53 50.723 3.980 -8.304 1.00 0.00 C ATOM 829 O THR A 53 50.313 3.894 -9.461 1.00 0.00 O ATOM 830 CB THR A 53 49.130 5.331 -6.828 1.00 0.00 C ATOM 831 OG1 THR A 53 49.269 6.363 -5.856 1.00 0.00 O ATOM 832 CG2 THR A 53 48.814 4.082 -6.004 1.00 0.00 C ATOM 0 H THR A 53 50.177 6.362 -9.249 1.00 0.00 H new ATOM 0 HA THR A 53 51.262 5.244 -6.711 1.00 0.00 H new ATOM 0 HB THR A 53 48.363 5.466 -7.591 1.00 0.00 H new ATOM 0 HG1 THR A 53 48.422 6.477 -5.377 1.00 0.00 H new ATOM 0 HG21 THR A 53 47.827 4.184 -5.552 1.00 0.00 H new ATOM 0 HG22 THR A 53 48.828 3.206 -6.652 1.00 0.00 H new ATOM 0 HG23 THR A 53 49.562 3.965 -5.220 1.00 0.00 H new ATOM 840 N SER A 54 51.367 3.015 -7.663 1.00 0.00 N ATOM 841 CA SER A 54 51.644 1.744 -8.308 1.00 0.00 C ATOM 842 C SER A 54 52.440 1.971 -9.595 1.00 0.00 C ATOM 843 O SER A 54 51.862 2.240 -10.647 1.00 0.00 O ATOM 844 CB SER A 54 50.350 0.986 -8.612 1.00 0.00 C ATOM 845 OG SER A 54 50.585 -0.398 -8.856 1.00 0.00 O ATOM 0 H SER A 54 51.705 3.089 -6.703 1.00 0.00 H new ATOM 0 HA SER A 54 52.237 1.137 -7.624 1.00 0.00 H new ATOM 0 HB2 SER A 54 49.661 1.094 -7.774 1.00 0.00 H new ATOM 0 HB3 SER A 54 49.866 1.430 -9.482 1.00 0.00 H new ATOM 0 HG SER A 54 49.734 -0.846 -9.044 1.00 0.00 H new