USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=9 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 156:sc= -2.15! USER MOD Set 1.2: A 29 CYS SG : rot -50:sc= -8.11! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -3.97! C(o=-16!,f=-16!) USER MOD Set 1.4: A 39 CYS SG : rot -166:sc= -1.61! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.0158 X(o=-0.016,f=0) USER MOD Single : A 12 GLN : amide:sc= -0.148 K(o=-0.15,f=-1.8!) USER MOD Single : A 25 GLN : amide:sc= -0.142 X(o=-0.14,f=-0.0029) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.04) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -146:sc= 0.334 (180deg=-0.134) USER MOD Single : A 52 GLN : amide:sc= -0.292 K(o=-0.29,f=-2.7!) 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 38.481 -13.201 4.024 1.00 0.00 N ATOM 93 CA LYS A 8 37.681 -12.024 4.319 1.00 0.00 C ATOM 94 C LYS A 8 37.788 -11.036 3.156 1.00 0.00 C ATOM 95 O LYS A 8 38.764 -10.294 3.054 1.00 0.00 O ATOM 96 CB LYS A 8 38.082 -11.428 5.670 1.00 0.00 C ATOM 97 CG LYS A 8 37.244 -12.027 6.803 1.00 0.00 C ATOM 98 CD LYS A 8 37.439 -11.241 8.101 1.00 0.00 C ATOM 99 CE LYS A 8 36.897 -12.023 9.300 1.00 0.00 C ATOM 100 NZ LYS A 8 35.493 -11.644 9.575 1.00 0.00 N ATOM 0 HA LYS A 8 36.629 -12.293 4.415 1.00 0.00 H new ATOM 0 HB2 LYS A 8 39.139 -11.617 5.856 1.00 0.00 H new ATOM 0 HB3 LYS A 8 37.950 -10.346 5.648 1.00 0.00 H new ATOM 0 HG2 LYS A 8 36.190 -12.020 6.524 1.00 0.00 H new ATOM 0 HG3 LYS A 8 37.526 -13.068 6.958 1.00 0.00 H new ATOM 0 HD2 LYS A 8 38.498 -11.031 8.248 1.00 0.00 H new ATOM 0 HD3 LYS A 8 36.930 -10.280 8.029 1.00 0.00 H new ATOM 0 HE2 LYS A 8 36.959 -13.093 9.102 1.00 0.00 H new ATOM 0 HE3 LYS A 8 37.512 -11.826 10.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 35.141 -12.184 10.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 35.443 -10.627 9.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 34.907 -11.855 8.742 1.00 0.00 H new ATOM 114 N GLN A 9 36.771 -11.058 2.307 1.00 0.00 N ATOM 115 CA GLN A 9 36.737 -10.173 1.155 1.00 0.00 C ATOM 116 C GLN A 9 36.099 -8.835 1.532 1.00 0.00 C ATOM 117 O GLN A 9 35.277 -8.770 2.444 1.00 0.00 O ATOM 118 CB GLN A 9 35.996 -10.824 -0.015 1.00 0.00 C ATOM 119 CG GLN A 9 36.891 -10.908 -1.252 1.00 0.00 C ATOM 120 CD GLN A 9 36.079 -11.289 -2.491 1.00 0.00 C ATOM 121 OE1 GLN A 9 35.245 -10.541 -2.973 1.00 0.00 O ATOM 122 NE2 GLN A 9 36.369 -12.492 -2.979 1.00 0.00 N ATOM 0 H GLN A 9 35.964 -11.675 2.394 1.00 0.00 H new ATOM 0 HA GLN A 9 37.762 -9.987 0.834 1.00 0.00 H new ATOM 0 HB2 GLN A 9 35.667 -11.824 0.269 1.00 0.00 H new ATOM 0 HB3 GLN A 9 35.100 -10.248 -0.248 1.00 0.00 H new ATOM 0 HG2 GLN A 9 37.382 -9.949 -1.416 1.00 0.00 H new ATOM 0 HG3 GLN A 9 37.677 -11.645 -1.087 1.00 0.00 H new ATOM 0 HE21 GLN A 9 37.079 -13.068 -2.527 1.00 0.00 H new ATOM 0 HE22 GLN A 9 35.882 -12.838 -3.805 1.00 0.00 H new ATOM 131 N ASP A 10 36.503 -7.799 0.811 1.00 0.00 N ATOM 132 CA ASP A 10 35.981 -6.466 1.058 1.00 0.00 C ATOM 133 C ASP A 10 36.241 -5.586 -0.166 1.00 0.00 C ATOM 134 O ASP A 10 37.080 -5.914 -1.005 1.00 0.00 O ATOM 135 CB ASP A 10 36.672 -5.818 2.260 1.00 0.00 C ATOM 136 CG ASP A 10 35.752 -5.008 3.176 1.00 0.00 C ATOM 137 OD1 ASP A 10 34.531 -5.268 3.126 1.00 0.00 O ATOM 138 OD2 ASP A 10 36.290 -4.148 3.905 1.00 0.00 O ATOM 0 H ASP A 10 37.186 -7.856 0.056 1.00 0.00 H new ATOM 0 HA ASP A 10 34.913 -6.554 1.259 1.00 0.00 H new ATOM 0 HB2 ASP A 10 37.150 -6.600 2.850 1.00 0.00 H new ATOM 0 HB3 ASP A 10 37.464 -5.164 1.895 1.00 0.00 H new ATOM 143 N ARG A 11 35.507 -4.486 -0.231 1.00 0.00 N ATOM 144 CA ARG A 11 35.647 -3.556 -1.339 1.00 0.00 C ATOM 145 C ARG A 11 35.289 -2.137 -0.891 1.00 0.00 C ATOM 146 O ARG A 11 34.116 -1.824 -0.689 1.00 0.00 O ATOM 147 CB ARG A 11 34.747 -3.955 -2.511 1.00 0.00 C ATOM 148 CG ARG A 11 35.442 -3.695 -3.848 1.00 0.00 C ATOM 149 CD ARG A 11 35.061 -4.759 -4.880 1.00 0.00 C ATOM 150 NE ARG A 11 36.266 -5.508 -5.305 1.00 0.00 N ATOM 151 CZ ARG A 11 36.372 -6.162 -6.468 1.00 0.00 C ATOM 152 NH1 ARG A 11 35.348 -6.164 -7.332 1.00 0.00 N ATOM 153 NH2 ARG A 11 37.504 -6.813 -6.770 1.00 0.00 N ATOM 0 H ARG A 11 34.813 -4.217 0.466 1.00 0.00 H new ATOM 0 HA ARG A 11 36.686 -3.586 -1.667 1.00 0.00 H new ATOM 0 HB2 ARG A 11 34.487 -5.010 -2.431 1.00 0.00 H new ATOM 0 HB3 ARG A 11 33.814 -3.392 -2.466 1.00 0.00 H new ATOM 0 HG2 ARG A 11 35.166 -2.708 -4.219 1.00 0.00 H new ATOM 0 HG3 ARG A 11 36.523 -3.692 -3.706 1.00 0.00 H new ATOM 0 HD2 ARG A 11 34.328 -5.444 -4.454 1.00 0.00 H new ATOM 0 HD3 ARG A 11 34.592 -4.288 -5.744 1.00 0.00 H new ATOM 0 HE ARG A 11 37.065 -5.527 -4.672 1.00 0.00 H new ATOM 0 HH11 ARG A 11 34.487 -5.667 -7.104 1.00 0.00 H new ATOM 0 HH12 ARG A 11 35.429 -6.663 -8.218 1.00 0.00 H new ATOM 0 HH21 ARG A 11 38.285 -6.810 -6.114 1.00 0.00 H new ATOM 0 HH22 ARG A 11 37.585 -7.311 -7.656 1.00 0.00 H new ATOM 167 N GLN A 12 36.320 -1.318 -0.748 1.00 0.00 N ATOM 168 CA GLN A 12 36.129 0.060 -0.327 1.00 0.00 C ATOM 169 C GLN A 12 37.480 0.767 -0.194 1.00 0.00 C ATOM 170 O GLN A 12 38.383 0.267 0.475 1.00 0.00 O ATOM 171 CB GLN A 12 35.344 0.128 0.984 1.00 0.00 C ATOM 172 CG GLN A 12 34.225 1.169 0.899 1.00 0.00 C ATOM 173 CD GLN A 12 33.833 1.667 2.293 1.00 0.00 C ATOM 174 OE1 GLN A 12 34.602 1.613 3.239 1.00 0.00 O ATOM 175 NE2 GLN A 12 32.598 2.155 2.364 1.00 0.00 N ATOM 0 H GLN A 12 37.291 -1.582 -0.916 1.00 0.00 H new ATOM 0 HA GLN A 12 35.545 0.575 -1.090 1.00 0.00 H new ATOM 0 HB2 GLN A 12 34.919 -0.850 1.209 1.00 0.00 H new ATOM 0 HB3 GLN A 12 36.018 0.379 1.803 1.00 0.00 H new ATOM 0 HG2 GLN A 12 34.551 2.010 0.287 1.00 0.00 H new ATOM 0 HG3 GLN A 12 33.355 0.734 0.406 1.00 0.00 H new ATOM 0 HE21 GLN A 12 32.007 2.170 1.533 1.00 0.00 H new ATOM 0 HE22 GLN A 12 32.242 2.514 3.250 1.00 0.00 H new ATOM 184 N GLY A 13 37.575 1.918 -0.843 1.00 0.00 N ATOM 185 CA GLY A 13 38.800 2.698 -0.805 1.00 0.00 C ATOM 186 C GLY A 13 38.751 3.744 0.310 1.00 0.00 C ATOM 187 O GLY A 13 37.707 3.948 0.930 1.00 0.00 O ATOM 0 H GLY A 13 36.824 2.329 -1.398 1.00 0.00 H new ATOM 0 HA2 GLY A 13 39.652 2.036 -0.650 1.00 0.00 H new ATOM 0 HA3 GLY A 13 38.951 3.192 -1.765 1.00 0.00 H new ATOM 191 N GLY A 14 39.891 4.379 0.533 1.00 0.00 N ATOM 192 CA GLY A 14 39.992 5.398 1.564 1.00 0.00 C ATOM 193 C GLY A 14 40.938 6.520 1.135 1.00 0.00 C ATOM 194 O GLY A 14 41.827 6.307 0.311 1.00 0.00 O ATOM 0 H GLY A 14 40.754 4.208 0.017 1.00 0.00 H new ATOM 0 HA2 GLY A 14 39.004 5.810 1.771 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.351 4.949 2.490 1.00 0.00 H new ATOM 198 N GLU A 15 40.717 7.692 1.714 1.00 0.00 N ATOM 199 CA GLU A 15 41.539 8.849 1.401 1.00 0.00 C ATOM 200 C GLU A 15 41.835 9.648 2.672 1.00 0.00 C ATOM 201 O GLU A 15 40.926 10.200 3.288 1.00 0.00 O ATOM 202 CB GLU A 15 40.869 9.728 0.345 1.00 0.00 C ATOM 203 CG GLU A 15 41.862 10.122 -0.751 1.00 0.00 C ATOM 204 CD GLU A 15 41.468 9.509 -2.096 1.00 0.00 C ATOM 205 OE1 GLU A 15 40.531 10.057 -2.716 1.00 0.00 O ATOM 206 OE2 GLU A 15 42.111 8.507 -2.474 1.00 0.00 O ATOM 0 H GLU A 15 39.980 7.865 2.398 1.00 0.00 H new ATOM 0 HA GLU A 15 42.484 8.498 0.987 1.00 0.00 H new ATOM 0 HB2 GLU A 15 40.027 9.194 -0.097 1.00 0.00 H new ATOM 0 HB3 GLU A 15 40.466 10.625 0.816 1.00 0.00 H new ATOM 0 HG2 GLU A 15 41.899 11.208 -0.839 1.00 0.00 H new ATOM 0 HG3 GLU A 15 42.863 9.790 -0.476 1.00 0.00 H new ATOM 332 N ASP A 22 48.782 20.062 11.072 1.00 0.00 N ATOM 333 CA ASP A 22 48.336 20.861 12.201 1.00 0.00 C ATOM 334 C ASP A 22 47.559 22.074 11.687 1.00 0.00 C ATOM 335 O ASP A 22 47.828 22.570 10.594 1.00 0.00 O ATOM 336 CB ASP A 22 49.524 21.371 13.018 1.00 0.00 C ATOM 337 CG ASP A 22 49.708 20.700 14.381 1.00 0.00 C ATOM 338 OD1 ASP A 22 50.324 19.612 14.400 1.00 0.00 O ATOM 339 OD2 ASP A 22 49.228 21.289 15.373 1.00 0.00 O ATOM 0 HA ASP A 22 47.708 20.232 12.832 1.00 0.00 H new ATOM 0 HB2 ASP A 22 50.434 21.230 12.435 1.00 0.00 H new ATOM 0 HB3 ASP A 22 49.407 22.444 13.171 1.00 0.00 H new ATOM 344 N ARG A 23 46.613 22.518 12.500 1.00 0.00 N ATOM 345 CA ARG A 23 45.795 23.665 12.143 1.00 0.00 C ATOM 346 C ARG A 23 46.654 24.930 12.078 1.00 0.00 C ATOM 347 O ARG A 23 46.191 25.976 11.627 1.00 0.00 O ATOM 348 CB ARG A 23 44.666 23.874 13.153 1.00 0.00 C ATOM 349 CG ARG A 23 43.685 22.700 13.131 1.00 0.00 C ATOM 350 CD ARG A 23 42.941 22.633 11.796 1.00 0.00 C ATOM 351 NE ARG A 23 41.524 23.015 11.987 1.00 0.00 N ATOM 352 CZ ARG A 23 40.616 23.053 11.002 1.00 0.00 C ATOM 353 NH1 ARG A 23 40.972 22.732 9.750 1.00 0.00 N ATOM 354 NH2 ARG A 23 39.353 23.413 11.268 1.00 0.00 N ATOM 0 H ARG A 23 46.394 22.104 13.406 1.00 0.00 H new ATOM 0 HA ARG A 23 45.358 23.468 11.164 1.00 0.00 H new ATOM 0 HB2 ARG A 23 45.084 23.984 14.154 1.00 0.00 H new ATOM 0 HB3 ARG A 23 44.136 24.799 12.925 1.00 0.00 H new ATOM 0 HG2 ARG A 23 44.224 21.768 13.298 1.00 0.00 H new ATOM 0 HG3 ARG A 23 42.969 22.805 13.946 1.00 0.00 H new ATOM 0 HD2 ARG A 23 43.412 23.300 11.074 1.00 0.00 H new ATOM 0 HD3 ARG A 23 43.002 21.625 11.386 1.00 0.00 H new ATOM 0 HE ARG A 23 41.219 23.265 12.928 1.00 0.00 H new ATOM 0 HH11 ARG A 23 41.934 22.459 9.547 1.00 0.00 H new ATOM 0 HH12 ARG A 23 40.281 22.761 9.000 1.00 0.00 H new ATOM 0 HH21 ARG A 23 39.082 23.658 12.220 1.00 0.00 H new ATOM 0 HH22 ARG A 23 38.662 23.442 10.518 1.00 0.00 H new ATOM 368 N ASP A 24 47.890 24.792 12.536 1.00 0.00 N ATOM 369 CA ASP A 24 48.817 25.910 12.537 1.00 0.00 C ATOM 370 C ASP A 24 50.071 25.527 11.749 1.00 0.00 C ATOM 371 O ASP A 24 51.154 26.051 12.006 1.00 0.00 O ATOM 372 CB ASP A 24 49.245 26.270 13.961 1.00 0.00 C ATOM 373 CG ASP A 24 49.855 27.664 14.120 1.00 0.00 C ATOM 374 OD1 ASP A 24 49.733 28.450 13.156 1.00 0.00 O ATOM 375 OD2 ASP A 24 50.431 27.912 15.202 1.00 0.00 O ATOM 0 H ASP A 24 48.271 23.922 12.909 1.00 0.00 H new ATOM 0 HA ASP A 24 48.315 26.765 12.085 1.00 0.00 H new ATOM 0 HB2 ASP A 24 48.377 26.193 14.616 1.00 0.00 H new ATOM 0 HB3 ASP A 24 49.970 25.532 14.304 1.00 0.00 H new ATOM 380 N GLN A 25 49.883 24.616 10.805 1.00 0.00 N ATOM 381 CA GLN A 25 50.986 24.157 9.978 1.00 0.00 C ATOM 382 C GLN A 25 50.714 24.473 8.506 1.00 0.00 C ATOM 383 O GLN A 25 49.609 24.885 8.150 1.00 0.00 O ATOM 384 CB GLN A 25 51.237 22.661 10.180 1.00 0.00 C ATOM 385 CG GLN A 25 52.542 22.423 10.941 1.00 0.00 C ATOM 386 CD GLN A 25 52.884 20.932 10.991 1.00 0.00 C ATOM 387 OE1 GLN A 25 53.112 20.287 9.981 1.00 0.00 O ATOM 388 NE2 GLN A 25 52.904 20.422 12.220 1.00 0.00 N ATOM 0 H GLN A 25 48.983 24.184 10.595 1.00 0.00 H new ATOM 0 HA GLN A 25 51.888 24.688 10.283 1.00 0.00 H new ATOM 0 HB2 GLN A 25 50.405 22.220 10.730 1.00 0.00 H new ATOM 0 HB3 GLN A 25 51.280 22.162 9.212 1.00 0.00 H new ATOM 0 HG2 GLN A 25 53.353 22.970 10.459 1.00 0.00 H new ATOM 0 HG3 GLN A 25 52.452 22.813 11.955 1.00 0.00 H new ATOM 0 HE21 GLN A 25 52.704 21.018 13.023 1.00 0.00 H new ATOM 0 HE22 GLN A 25 53.120 19.435 12.359 1.00 0.00 H new ATOM 397 N CYS A 26 51.736 24.269 7.690 1.00 0.00 N ATOM 398 CA CYS A 26 51.621 24.527 6.266 1.00 0.00 C ATOM 399 C CYS A 26 51.345 23.199 5.557 1.00 0.00 C ATOM 400 O CYS A 26 51.999 22.195 5.837 1.00 0.00 O ATOM 401 CB CYS A 26 52.869 25.220 5.713 1.00 0.00 C ATOM 402 SG CYS A 26 52.584 25.733 3.979 1.00 0.00 S ATOM 0 H CYS A 26 52.650 23.927 7.989 1.00 0.00 H new ATOM 0 HA CYS A 26 50.794 25.213 6.085 1.00 0.00 H new ATOM 0 HB2 CYS A 26 53.112 26.090 6.323 1.00 0.00 H new ATOM 0 HB3 CYS A 26 53.723 24.545 5.765 1.00 0.00 H new ATOM 0 HG CYS A 26 53.371 26.726 3.685 1.00 0.00 H new ATOM 407 N ALA A 27 50.377 23.236 4.654 1.00 0.00 N ATOM 408 CA ALA A 27 50.006 22.048 3.904 1.00 0.00 C ATOM 409 C ALA A 27 50.781 22.021 2.586 1.00 0.00 C ATOM 410 O ALA A 27 50.370 21.360 1.632 1.00 0.00 O ATOM 411 CB ALA A 27 48.491 22.031 3.691 1.00 0.00 C ATOM 0 H ALA A 27 49.838 24.071 4.424 1.00 0.00 H new ATOM 0 HA ALA A 27 50.267 21.146 4.458 1.00 0.00 H new ATOM 0 HB1 ALA A 27 48.213 21.140 3.128 1.00 0.00 H new ATOM 0 HB2 ALA A 27 47.988 22.022 4.658 1.00 0.00 H new ATOM 0 HB3 ALA A 27 48.192 22.919 3.135 1.00 0.00 H new ATOM 417 N TYR A 28 51.889 22.747 2.572 1.00 0.00 N ATOM 418 CA TYR A 28 52.727 22.813 1.386 1.00 0.00 C ATOM 419 C TYR A 28 54.170 22.424 1.711 1.00 0.00 C ATOM 420 O TYR A 28 54.677 21.425 1.204 1.00 0.00 O ATOM 421 CB TYR A 28 52.694 24.274 0.929 1.00 0.00 C ATOM 422 CG TYR A 28 53.313 24.507 -0.451 1.00 0.00 C ATOM 423 CD1 TYR A 28 54.684 24.518 -0.599 1.00 0.00 C ATOM 424 CD2 TYR A 28 52.498 24.708 -1.547 1.00 0.00 C ATOM 425 CE1 TYR A 28 55.266 24.739 -1.898 1.00 0.00 C ATOM 426 CE2 TYR A 28 53.079 24.927 -2.846 1.00 0.00 C ATOM 427 CZ TYR A 28 54.435 24.932 -2.957 1.00 0.00 C ATOM 428 OH TYR A 28 54.984 25.140 -4.183 1.00 0.00 O ATOM 0 H TYR A 28 52.226 23.295 3.363 1.00 0.00 H new ATOM 0 HA TYR A 28 52.365 22.127 0.621 1.00 0.00 H new ATOM 0 HB2 TYR A 28 51.659 24.616 0.915 1.00 0.00 H new ATOM 0 HB3 TYR A 28 53.222 24.885 1.661 1.00 0.00 H new ATOM 0 HD1 TYR A 28 55.321 24.361 0.259 1.00 0.00 H new ATOM 0 HD2 TYR A 28 51.424 24.701 -1.430 1.00 0.00 H new ATOM 0 HE1 TYR A 28 56.338 24.751 -2.028 1.00 0.00 H new ATOM 0 HE2 TYR A 28 52.453 25.084 -3.712 1.00 0.00 H new ATOM 0 HH TYR A 28 54.271 25.261 -4.844 1.00 0.00 H new ATOM 438 N CYS A 29 54.792 23.235 2.555 1.00 0.00 N ATOM 439 CA CYS A 29 56.167 22.989 2.953 1.00 0.00 C ATOM 440 C CYS A 29 56.155 22.243 4.289 1.00 0.00 C ATOM 441 O CYS A 29 57.135 21.594 4.651 1.00 0.00 O ATOM 442 CB CYS A 29 56.975 24.286 3.031 1.00 0.00 C ATOM 443 SG CYS A 29 56.244 25.403 4.283 1.00 0.00 S ATOM 0 H CYS A 29 54.368 24.063 2.974 1.00 0.00 H new ATOM 0 HA CYS A 29 56.661 22.375 2.200 1.00 0.00 H new ATOM 0 HB2 CYS A 29 58.010 24.064 3.289 1.00 0.00 H new ATOM 0 HB3 CYS A 29 56.987 24.776 2.057 1.00 0.00 H new ATOM 0 HG CYS A 29 54.967 25.517 4.070 1.00 0.00 H new ATOM 448 N LYS A 30 55.033 22.359 4.984 1.00 0.00 N ATOM 449 CA LYS A 30 54.879 21.705 6.272 1.00 0.00 C ATOM 450 C LYS A 30 55.218 22.696 7.387 1.00 0.00 C ATOM 451 O LYS A 30 54.729 22.565 8.508 1.00 0.00 O ATOM 452 CB LYS A 30 55.706 20.418 6.321 1.00 0.00 C ATOM 453 CG LYS A 30 55.403 19.525 5.115 1.00 0.00 C ATOM 454 CD LYS A 30 54.149 18.682 5.359 1.00 0.00 C ATOM 455 CE LYS A 30 53.095 18.943 4.281 1.00 0.00 C ATOM 456 NZ LYS A 30 53.127 17.874 3.257 1.00 0.00 N ATOM 0 H LYS A 30 54.222 22.897 4.679 1.00 0.00 H new ATOM 0 HA LYS A 30 53.844 21.398 6.422 1.00 0.00 H new ATOM 0 HB2 LYS A 30 56.768 20.664 6.338 1.00 0.00 H new ATOM 0 HB3 LYS A 30 55.489 19.877 7.242 1.00 0.00 H new ATOM 0 HG2 LYS A 30 55.264 20.142 4.227 1.00 0.00 H new ATOM 0 HG3 LYS A 30 56.253 18.871 4.919 1.00 0.00 H new ATOM 0 HD2 LYS A 30 54.413 17.624 5.366 1.00 0.00 H new ATOM 0 HD3 LYS A 30 53.736 18.914 6.341 1.00 0.00 H new ATOM 0 HE2 LYS A 30 52.105 18.990 4.735 1.00 0.00 H new ATOM 0 HE3 LYS A 30 53.277 19.910 3.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 52.406 18.066 2.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 54.067 17.848 2.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 52.931 16.957 3.706 1.00 0.00 H new ATOM 470 N GLU A 31 56.053 23.664 7.041 1.00 0.00 N ATOM 471 CA GLU A 31 56.463 24.677 7.999 1.00 0.00 C ATOM 472 C GLU A 31 55.269 25.121 8.846 1.00 0.00 C ATOM 473 O GLU A 31 54.149 25.218 8.344 1.00 0.00 O ATOM 474 CB GLU A 31 57.109 25.871 7.292 1.00 0.00 C ATOM 475 CG GLU A 31 58.583 25.596 6.989 1.00 0.00 C ATOM 476 CD GLU A 31 58.736 24.773 5.708 1.00 0.00 C ATOM 477 OE1 GLU A 31 58.531 23.543 5.796 1.00 0.00 O ATOM 478 OE2 GLU A 31 59.053 25.392 4.670 1.00 0.00 O ATOM 0 H GLU A 31 56.457 23.769 6.110 1.00 0.00 H new ATOM 0 HA GLU A 31 57.211 24.241 8.661 1.00 0.00 H new ATOM 0 HB2 GLU A 31 56.576 26.081 6.365 1.00 0.00 H new ATOM 0 HB3 GLU A 31 57.022 26.759 7.918 1.00 0.00 H new ATOM 0 HG2 GLU A 31 59.119 26.540 6.885 1.00 0.00 H new ATOM 0 HG3 GLU A 31 59.036 25.062 7.824 1.00 0.00 H new ATOM 485 N LYS A 32 55.547 25.380 10.114 1.00 0.00 N ATOM 486 CA LYS A 32 54.509 25.811 11.036 1.00 0.00 C ATOM 487 C LYS A 32 54.603 27.326 11.227 1.00 0.00 C ATOM 488 O LYS A 32 55.697 27.883 11.276 1.00 0.00 O ATOM 489 CB LYS A 32 54.590 25.019 12.342 1.00 0.00 C ATOM 490 CG LYS A 32 55.855 25.378 13.124 1.00 0.00 C ATOM 491 CD LYS A 32 55.540 26.360 14.256 1.00 0.00 C ATOM 492 CE LYS A 32 56.332 26.013 15.518 1.00 0.00 C ATOM 493 NZ LYS A 32 55.760 24.815 16.175 1.00 0.00 N ATOM 0 H LYS A 32 56.477 25.300 10.526 1.00 0.00 H new ATOM 0 HA LYS A 32 53.521 25.601 10.625 1.00 0.00 H new ATOM 0 HB2 LYS A 32 53.710 25.226 12.952 1.00 0.00 H new ATOM 0 HB3 LYS A 32 54.583 23.951 12.125 1.00 0.00 H new ATOM 0 HG2 LYS A 32 56.301 24.473 13.536 1.00 0.00 H new ATOM 0 HG3 LYS A 32 56.591 25.818 12.451 1.00 0.00 H new ATOM 0 HD2 LYS A 32 55.780 27.375 13.939 1.00 0.00 H new ATOM 0 HD3 LYS A 32 54.472 26.338 14.475 1.00 0.00 H new ATOM 0 HE2 LYS A 32 57.376 25.831 15.261 1.00 0.00 H new ATOM 0 HE3 LYS A 32 56.316 26.856 16.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 56.145 24.730 17.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 54.725 24.906 16.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 56.008 23.967 15.627 1.00 0.00 H new ATOM 507 N GLY A 33 53.438 27.950 11.331 1.00 0.00 N ATOM 508 CA GLY A 33 53.374 29.389 11.518 1.00 0.00 C ATOM 509 C GLY A 33 52.500 30.042 10.445 1.00 0.00 C ATOM 510 O GLY A 33 51.648 30.874 10.756 1.00 0.00 O ATOM 0 H GLY A 33 52.531 27.485 11.289 1.00 0.00 H new ATOM 0 HA2 GLY A 33 52.972 29.614 12.506 1.00 0.00 H new ATOM 0 HA3 GLY A 33 54.379 29.810 11.479 1.00 0.00 H new ATOM 514 N HIS A 34 52.740 29.641 9.205 1.00 0.00 N ATOM 515 CA HIS A 34 51.986 30.177 8.086 1.00 0.00 C ATOM 516 C HIS A 34 51.137 29.068 7.462 1.00 0.00 C ATOM 517 O HIS A 34 51.459 27.888 7.591 1.00 0.00 O ATOM 518 CB HIS A 34 52.917 30.850 7.075 1.00 0.00 C ATOM 519 CG HIS A 34 53.794 29.887 6.311 1.00 0.00 C ATOM 520 ND1 HIS A 34 55.130 29.689 6.613 1.00 0.00 N ATOM 521 CD2 HIS A 34 53.511 29.069 5.257 1.00 0.00 C ATOM 522 CE1 HIS A 34 55.620 28.791 5.771 1.00 0.00 C ATOM 523 NE2 HIS A 34 54.616 28.409 4.931 1.00 0.00 N ATOM 0 H HIS A 34 53.447 28.951 8.951 1.00 0.00 H new ATOM 0 HA HIS A 34 51.307 30.953 8.439 1.00 0.00 H new ATOM 0 HB2 HIS A 34 52.316 31.419 6.366 1.00 0.00 H new ATOM 0 HB3 HIS A 34 53.551 31.564 7.600 1.00 0.00 H new ATOM 0 HD1 HIS A 34 55.649 30.155 7.357 1.00 0.00 H new ATOM 0 HD2 HIS A 34 52.551 28.974 4.770 1.00 0.00 H new ATOM 0 HE1 HIS A 34 56.636 28.426 5.753 1.00 0.00 H new ATOM 531 N TRP A 35 50.068 29.487 6.799 1.00 0.00 N ATOM 532 CA TRP A 35 49.171 28.543 6.154 1.00 0.00 C ATOM 533 C TRP A 35 49.660 28.328 4.721 1.00 0.00 C ATOM 534 O TRP A 35 50.488 29.089 4.223 1.00 0.00 O ATOM 535 CB TRP A 35 47.722 29.030 6.225 1.00 0.00 C ATOM 536 CG TRP A 35 46.918 28.428 7.378 1.00 0.00 C ATOM 537 CD1 TRP A 35 47.208 28.450 8.686 1.00 0.00 C ATOM 538 CD2 TRP A 35 45.671 27.708 7.275 1.00 0.00 C ATOM 539 NE1 TRP A 35 46.245 27.801 9.430 1.00 0.00 N ATOM 540 CE2 TRP A 35 45.279 27.336 8.544 1.00 0.00 C ATOM 541 CE3 TRP A 35 44.900 27.384 6.145 1.00 0.00 C ATOM 542 CZ2 TRP A 35 44.107 26.617 8.805 1.00 0.00 C ATOM 543 CZ3 TRP A 35 43.730 26.666 6.422 1.00 0.00 C ATOM 544 CH2 TRP A 35 43.322 26.283 7.695 1.00 0.00 C ATOM 0 H TRP A 35 49.803 30.467 6.695 1.00 0.00 H new ATOM 0 HA TRP A 35 49.182 27.584 6.672 1.00 0.00 H new ATOM 0 HB2 TRP A 35 47.719 30.116 6.322 1.00 0.00 H new ATOM 0 HB3 TRP A 35 47.223 28.792 5.285 1.00 0.00 H new ATOM 0 HD1 TRP A 35 48.086 28.918 9.105 1.00 0.00 H new ATOM 0 HE1 TRP A 35 46.242 27.684 10.443 1.00 0.00 H new ATOM 0 HE3 TRP A 35 45.187 27.666 5.143 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 43.824 26.335 9.808 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 43.101 26.390 5.589 1.00 0.00 H new ATOM 0 HH2 TRP A 35 42.404 25.730 7.827 1.00 0.00 H new ATOM 555 N ALA A 36 49.129 27.286 4.098 1.00 0.00 N ATOM 556 CA ALA A 36 49.501 26.961 2.732 1.00 0.00 C ATOM 557 C ALA A 36 49.187 28.152 1.825 1.00 0.00 C ATOM 558 O ALA A 36 49.962 28.473 0.925 1.00 0.00 O ATOM 559 CB ALA A 36 48.776 25.687 2.295 1.00 0.00 C ATOM 0 H ALA A 36 48.444 26.656 4.515 1.00 0.00 H new ATOM 0 HA ALA A 36 50.571 26.767 2.661 1.00 0.00 H new ATOM 0 HB1 ALA A 36 49.055 25.443 1.270 1.00 0.00 H new ATOM 0 HB2 ALA A 36 49.057 24.865 2.953 1.00 0.00 H new ATOM 0 HB3 ALA A 36 47.699 25.844 2.350 1.00 0.00 H new ATOM 565 N LYS A 37 48.049 28.776 2.093 1.00 0.00 N ATOM 566 CA LYS A 37 47.623 29.925 1.313 1.00 0.00 C ATOM 567 C LYS A 37 48.537 31.113 1.621 1.00 0.00 C ATOM 568 O LYS A 37 48.432 32.162 0.987 1.00 0.00 O ATOM 569 CB LYS A 37 46.139 30.213 1.549 1.00 0.00 C ATOM 570 CG LYS A 37 45.259 29.238 0.763 1.00 0.00 C ATOM 571 CD LYS A 37 45.387 27.817 1.315 1.00 0.00 C ATOM 572 CE LYS A 37 44.344 26.890 0.688 1.00 0.00 C ATOM 573 NZ LYS A 37 45.003 25.734 0.038 1.00 0.00 N ATOM 0 H LYS A 37 47.409 28.507 2.840 1.00 0.00 H new ATOM 0 HA LYS A 37 47.718 29.718 0.247 1.00 0.00 H new ATOM 0 HB2 LYS A 37 45.914 30.135 2.613 1.00 0.00 H new ATOM 0 HB3 LYS A 37 45.911 31.236 1.250 1.00 0.00 H new ATOM 0 HG2 LYS A 37 44.219 29.559 0.814 1.00 0.00 H new ATOM 0 HG3 LYS A 37 45.545 29.251 -0.289 1.00 0.00 H new ATOM 0 HD2 LYS A 37 46.387 27.434 1.114 1.00 0.00 H new ATOM 0 HD3 LYS A 37 45.263 27.831 2.398 1.00 0.00 H new ATOM 0 HE2 LYS A 37 43.653 26.539 1.454 1.00 0.00 H new ATOM 0 HE3 LYS A 37 43.754 27.440 -0.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 44.281 25.114 -0.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 45.644 26.074 -0.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 45.547 25.201 0.746 1.00 0.00 H new ATOM 587 N ASP A 38 49.412 30.908 2.595 1.00 0.00 N ATOM 588 CA ASP A 38 50.343 31.949 2.994 1.00 0.00 C ATOM 589 C ASP A 38 51.772 31.406 2.920 1.00 0.00 C ATOM 590 O ASP A 38 52.684 31.963 3.529 1.00 0.00 O ATOM 591 CB ASP A 38 50.082 32.398 4.433 1.00 0.00 C ATOM 592 CG ASP A 38 49.690 33.869 4.591 1.00 0.00 C ATOM 593 OD1 ASP A 38 50.417 34.713 4.025 1.00 0.00 O ATOM 594 OD2 ASP A 38 48.674 34.114 5.276 1.00 0.00 O ATOM 0 H ASP A 38 49.495 30.037 3.119 1.00 0.00 H new ATOM 0 HA ASP A 38 50.210 32.796 2.321 1.00 0.00 H new ATOM 0 HB2 ASP A 38 49.289 31.779 4.852 1.00 0.00 H new ATOM 0 HB3 ASP A 38 50.978 32.211 5.024 1.00 0.00 H new ATOM 599 N CYS A 39 51.921 30.326 2.168 1.00 0.00 N ATOM 600 CA CYS A 39 53.223 29.701 2.006 1.00 0.00 C ATOM 601 C CYS A 39 54.080 30.601 1.114 1.00 0.00 C ATOM 602 O CYS A 39 53.639 31.026 0.048 1.00 0.00 O ATOM 603 CB CYS A 39 53.105 28.284 1.441 1.00 0.00 C ATOM 604 SG CYS A 39 54.731 27.449 1.497 1.00 0.00 S ATOM 0 H CYS A 39 51.162 29.868 1.664 1.00 0.00 H new ATOM 0 HA CYS A 39 53.701 29.594 2.980 1.00 0.00 H new ATOM 0 HB2 CYS A 39 52.375 27.714 2.016 1.00 0.00 H new ATOM 0 HB3 CYS A 39 52.742 28.323 0.414 1.00 0.00 H new ATOM 0 HG CYS A 39 54.696 26.381 0.756 1.00 0.00 H new ATOM 609 N PRO A 40 55.322 30.873 1.596 1.00 0.00 N ATOM 610 CA PRO A 40 56.246 31.714 0.855 1.00 0.00 C ATOM 611 C PRO A 40 56.835 30.962 -0.339 1.00 0.00 C ATOM 612 O PRO A 40 57.650 31.509 -1.082 1.00 0.00 O ATOM 613 CB PRO A 40 57.296 32.135 1.870 1.00 0.00 C ATOM 614 CG PRO A 40 57.186 31.146 3.018 1.00 0.00 C ATOM 615 CD PRO A 40 55.879 30.387 2.855 1.00 0.00 C ATOM 0 HA PRO A 40 55.762 32.587 0.418 1.00 0.00 H new ATOM 0 HB2 PRO A 40 58.294 32.115 1.431 1.00 0.00 H new ATOM 0 HB3 PRO A 40 57.120 33.154 2.214 1.00 0.00 H new ATOM 0 HG2 PRO A 40 58.031 30.457 3.011 1.00 0.00 H new ATOM 0 HG3 PRO A 40 57.208 31.668 3.975 1.00 0.00 H new ATOM 0 HD2 PRO A 40 56.048 29.311 2.824 1.00 0.00 H new ATOM 0 HD3 PRO A 40 55.203 30.580 3.688 1.00 0.00 H new ATOM 623 N LYS A 41 56.402 29.719 -0.488 1.00 0.00 N ATOM 624 CA LYS A 41 56.877 28.886 -1.579 1.00 0.00 C ATOM 625 C LYS A 41 56.079 29.207 -2.845 1.00 0.00 C ATOM 626 O LYS A 41 56.496 28.863 -3.950 1.00 0.00 O ATOM 627 CB LYS A 41 56.834 27.408 -1.184 1.00 0.00 C ATOM 628 CG LYS A 41 58.114 26.688 -1.614 1.00 0.00 C ATOM 629 CD LYS A 41 58.540 25.658 -0.566 1.00 0.00 C ATOM 630 CE LYS A 41 58.750 26.317 0.798 1.00 0.00 C ATOM 631 NZ LYS A 41 59.674 25.512 1.626 1.00 0.00 N ATOM 0 H LYS A 41 55.727 29.268 0.129 1.00 0.00 H new ATOM 0 HA LYS A 41 57.923 29.104 -1.796 1.00 0.00 H new ATOM 0 HB2 LYS A 41 56.708 27.320 -0.105 1.00 0.00 H new ATOM 0 HB3 LYS A 41 55.971 26.929 -1.646 1.00 0.00 H new ATOM 0 HG2 LYS A 41 57.953 26.193 -2.572 1.00 0.00 H new ATOM 0 HG3 LYS A 41 58.913 27.415 -1.761 1.00 0.00 H new ATOM 0 HD2 LYS A 41 57.780 24.881 -0.485 1.00 0.00 H new ATOM 0 HD3 LYS A 41 59.462 25.171 -0.884 1.00 0.00 H new ATOM 0 HE2 LYS A 41 59.153 27.321 0.665 1.00 0.00 H new ATOM 0 HE3 LYS A 41 57.793 26.422 1.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 59.395 25.581 2.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 59.634 24.518 1.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 60.644 25.870 1.512 1.00 0.00 H new ATOM 667 N PRO A 43 55.158 30.067 -5.937 1.00 0.00 N ATOM 668 CA PRO A 43 55.947 30.535 -7.064 1.00 0.00 C ATOM 669 C PRO A 43 55.152 31.523 -7.917 1.00 0.00 C ATOM 670 O PRO A 43 53.958 31.720 -7.696 1.00 0.00 O ATOM 671 CB PRO A 43 56.338 29.276 -7.821 1.00 0.00 C ATOM 672 CG PRO A 43 55.372 28.196 -7.359 1.00 0.00 C ATOM 673 CD PRO A 43 54.668 28.703 -6.111 1.00 0.00 C ATOM 0 HA PRO A 43 56.833 31.089 -6.755 1.00 0.00 H new ATOM 0 HB2 PRO A 43 56.267 29.429 -8.898 1.00 0.00 H new ATOM 0 HB3 PRO A 43 57.369 28.996 -7.607 1.00 0.00 H new ATOM 0 HG2 PRO A 43 54.647 27.972 -8.142 1.00 0.00 H new ATOM 0 HG3 PRO A 43 55.907 27.271 -7.146 1.00 0.00 H new ATOM 0 HD2 PRO A 43 53.585 28.684 -6.232 1.00 0.00 H new ATOM 0 HD3 PRO A 43 54.903 28.084 -5.245 1.00 0.00 H new ATOM 681 N ARG A 44 55.845 32.119 -8.876 1.00 0.00 N ATOM 682 CA ARG A 44 55.218 33.083 -9.765 1.00 0.00 C ATOM 683 C ARG A 44 55.673 32.851 -11.207 1.00 0.00 C ATOM 684 O ARG A 44 56.859 32.644 -11.462 1.00 0.00 O ATOM 685 CB ARG A 44 55.560 34.517 -9.354 1.00 0.00 C ATOM 686 CG ARG A 44 54.482 35.098 -8.438 1.00 0.00 C ATOM 687 CD ARG A 44 54.654 36.609 -8.278 1.00 0.00 C ATOM 688 NE ARG A 44 55.103 36.924 -6.903 1.00 0.00 N ATOM 689 CZ ARG A 44 55.764 38.040 -6.565 1.00 0.00 C ATOM 690 NH1 ARG A 44 56.060 38.953 -7.500 1.00 0.00 N ATOM 691 NH2 ARG A 44 56.131 38.241 -5.292 1.00 0.00 N ATOM 0 H ARG A 44 56.835 31.953 -9.057 1.00 0.00 H new ATOM 0 HA ARG A 44 54.139 32.945 -9.694 1.00 0.00 H new ATOM 0 HB2 ARG A 44 56.523 34.533 -8.843 1.00 0.00 H new ATOM 0 HB3 ARG A 44 55.661 35.139 -10.243 1.00 0.00 H new ATOM 0 HG2 ARG A 44 53.496 34.882 -8.849 1.00 0.00 H new ATOM 0 HG3 ARG A 44 54.532 34.617 -7.461 1.00 0.00 H new ATOM 0 HD2 ARG A 44 55.381 36.979 -9.001 1.00 0.00 H new ATOM 0 HD3 ARG A 44 53.711 37.115 -8.487 1.00 0.00 H new ATOM 0 HE ARG A 44 54.896 36.249 -6.166 1.00 0.00 H new ATOM 0 HH11 ARG A 44 55.782 38.799 -8.469 1.00 0.00 H new ATOM 0 HH12 ARG A 44 56.563 39.802 -7.242 1.00 0.00 H new ATOM 0 HH21 ARG A 44 55.907 37.545 -4.581 1.00 0.00 H new ATOM 0 HH22 ARG A 44 56.634 39.090 -5.034 1.00 0.00 H new ATOM 705 N GLY A 45 54.707 32.892 -12.113 1.00 0.00 N ATOM 706 CA GLY A 45 54.995 32.688 -13.523 1.00 0.00 C ATOM 707 C GLY A 45 55.761 33.878 -14.104 1.00 0.00 C ATOM 708 O GLY A 45 56.118 34.805 -13.379 1.00 0.00 O ATOM 0 H GLY A 45 53.725 33.063 -11.898 1.00 0.00 H new ATOM 0 HA2 GLY A 45 55.580 31.777 -13.650 1.00 0.00 H new ATOM 0 HA3 GLY A 45 54.064 32.548 -14.071 1.00 0.00 H new ATOM 712 N PRO A 46 55.996 33.812 -15.442 1.00 0.00 N ATOM 713 CA PRO A 46 55.538 32.679 -16.226 1.00 0.00 C ATOM 714 C PRO A 46 56.414 31.449 -15.977 1.00 0.00 C ATOM 715 O PRO A 46 57.616 31.475 -16.237 1.00 0.00 O ATOM 716 CB PRO A 46 55.583 33.156 -17.670 1.00 0.00 C ATOM 717 CG PRO A 46 56.499 34.370 -17.679 1.00 0.00 C ATOM 718 CD PRO A 46 56.702 34.811 -16.239 1.00 0.00 C ATOM 0 HA PRO A 46 54.531 32.361 -15.956 1.00 0.00 H new ATOM 0 HB2 PRO A 46 55.963 32.375 -18.328 1.00 0.00 H new ATOM 0 HB3 PRO A 46 54.586 33.416 -18.027 1.00 0.00 H new ATOM 0 HG2 PRO A 46 57.455 34.124 -18.141 1.00 0.00 H new ATOM 0 HG3 PRO A 46 56.059 35.176 -18.267 1.00 0.00 H new ATOM 0 HD2 PRO A 46 57.761 34.847 -15.981 1.00 0.00 H new ATOM 0 HD3 PRO A 46 56.299 35.809 -16.070 1.00 0.00 H new ATOM 726 N ARG A 47 55.777 30.401 -15.476 1.00 0.00 N ATOM 727 CA ARG A 47 56.482 29.163 -15.188 1.00 0.00 C ATOM 728 C ARG A 47 55.541 27.968 -15.341 1.00 0.00 C ATOM 729 O ARG A 47 54.901 27.549 -14.377 1.00 0.00 O ATOM 730 CB ARG A 47 57.056 29.174 -13.770 1.00 0.00 C ATOM 731 CG ARG A 47 58.421 28.486 -13.726 1.00 0.00 C ATOM 732 CD ARG A 47 59.524 29.478 -13.349 1.00 0.00 C ATOM 733 NE ARG A 47 59.698 30.475 -14.429 1.00 0.00 N ATOM 734 CZ ARG A 47 60.642 31.426 -14.429 1.00 0.00 C ATOM 735 NH1 ARG A 47 61.503 31.515 -13.406 1.00 0.00 N ATOM 736 NH2 ARG A 47 60.725 32.288 -15.451 1.00 0.00 N ATOM 0 H ARG A 47 54.780 30.383 -15.262 1.00 0.00 H new ATOM 0 HA ARG A 47 57.303 29.076 -15.900 1.00 0.00 H new ATOM 0 HB2 ARG A 47 57.151 30.202 -13.420 1.00 0.00 H new ATOM 0 HB3 ARG A 47 56.368 28.669 -13.092 1.00 0.00 H new ATOM 0 HG2 ARG A 47 58.398 27.671 -13.003 1.00 0.00 H new ATOM 0 HG3 ARG A 47 58.641 28.044 -14.698 1.00 0.00 H new ATOM 0 HD2 ARG A 47 59.269 29.981 -12.416 1.00 0.00 H new ATOM 0 HD3 ARG A 47 60.460 28.946 -13.179 1.00 0.00 H new ATOM 0 HE ARG A 47 59.059 30.436 -15.223 1.00 0.00 H new ATOM 0 HH11 ARG A 47 61.440 30.859 -12.628 1.00 0.00 H new ATOM 0 HH12 ARG A 47 62.222 32.239 -13.406 1.00 0.00 H new ATOM 0 HH21 ARG A 47 60.069 32.221 -16.230 1.00 0.00 H new ATOM 0 HH22 ARG A 47 61.444 33.012 -15.451 1.00 0.00 H new ATOM 750 N GLY A 48 55.486 27.450 -16.559 1.00 0.00 N ATOM 751 CA GLY A 48 54.634 26.311 -16.851 1.00 0.00 C ATOM 752 C GLY A 48 55.271 25.010 -16.359 1.00 0.00 C ATOM 753 O GLY A 48 56.308 24.591 -16.869 1.00 0.00 O ATOM 0 H GLY A 48 56.019 27.799 -17.356 1.00 0.00 H new ATOM 0 HA2 GLY A 48 53.663 26.447 -16.375 1.00 0.00 H new ATOM 0 HA3 GLY A 48 54.457 26.250 -17.925 1.00 0.00 H new ATOM 757 N PRO A 49 54.605 24.390 -15.347 1.00 0.00 N ATOM 758 CA PRO A 49 55.095 23.145 -14.781 1.00 0.00 C ATOM 759 C PRO A 49 54.826 21.970 -15.723 1.00 0.00 C ATOM 760 O PRO A 49 53.829 21.964 -16.444 1.00 0.00 O ATOM 761 CB PRO A 49 54.379 23.012 -13.446 1.00 0.00 C ATOM 762 CG PRO A 49 53.178 23.939 -13.522 1.00 0.00 C ATOM 763 CD PRO A 49 53.373 24.858 -14.718 1.00 0.00 C ATOM 0 HA PRO A 49 56.176 23.143 -14.641 1.00 0.00 H new ATOM 0 HB2 PRO A 49 54.067 21.982 -13.271 1.00 0.00 H new ATOM 0 HB3 PRO A 49 55.035 23.290 -12.622 1.00 0.00 H new ATOM 0 HG2 PRO A 49 52.258 23.364 -13.628 1.00 0.00 H new ATOM 0 HG3 PRO A 49 53.086 24.521 -12.605 1.00 0.00 H new ATOM 0 HD2 PRO A 49 52.529 24.798 -15.406 1.00 0.00 H new ATOM 0 HD3 PRO A 49 53.457 25.899 -14.408 1.00 0.00 H new ATOM 771 N ARG A 50 55.731 21.004 -15.687 1.00 0.00 N ATOM 772 CA ARG A 50 55.603 19.827 -16.527 1.00 0.00 C ATOM 773 C ARG A 50 55.430 20.236 -17.991 1.00 0.00 C ATOM 774 O ARG A 50 54.306 20.393 -18.468 1.00 0.00 O ATOM 775 CB ARG A 50 54.409 18.970 -16.101 1.00 0.00 C ATOM 776 CG ARG A 50 54.677 18.287 -14.758 1.00 0.00 C ATOM 777 CD ARG A 50 53.639 18.701 -13.714 1.00 0.00 C ATOM 778 NE ARG A 50 52.740 17.565 -13.416 1.00 0.00 N ATOM 779 CZ ARG A 50 51.628 17.284 -14.109 1.00 0.00 C ATOM 780 NH1 ARG A 50 51.272 18.055 -15.145 1.00 0.00 N ATOM 781 NH2 ARG A 50 50.872 16.231 -13.767 1.00 0.00 N ATOM 0 H ARG A 50 56.557 21.013 -15.088 1.00 0.00 H new ATOM 0 HA ARG A 50 56.515 19.240 -16.414 1.00 0.00 H new ATOM 0 HB2 ARG A 50 53.518 19.593 -16.025 1.00 0.00 H new ATOM 0 HB3 ARG A 50 54.207 18.217 -16.863 1.00 0.00 H new ATOM 0 HG2 ARG A 50 54.657 17.205 -14.886 1.00 0.00 H new ATOM 0 HG3 ARG A 50 55.675 18.548 -14.406 1.00 0.00 H new ATOM 0 HD2 ARG A 50 54.139 19.029 -12.802 1.00 0.00 H new ATOM 0 HD3 ARG A 50 53.059 19.548 -14.082 1.00 0.00 H new ATOM 0 HE ARG A 50 52.982 16.957 -12.634 1.00 0.00 H new ATOM 0 HH11 ARG A 50 51.847 18.856 -15.406 1.00 0.00 H new ATOM 0 HH12 ARG A 50 50.426 17.841 -15.673 1.00 0.00 H new ATOM 0 HH21 ARG A 50 51.143 15.643 -12.979 1.00 0.00 H new ATOM 0 HH22 ARG A 50 50.026 16.018 -14.295 1.00 0.00 H new ATOM 795 N PRO A 51 56.589 20.403 -18.683 1.00 0.00 N ATOM 796 CA PRO A 51 56.576 20.793 -20.083 1.00 0.00 C ATOM 797 C PRO A 51 56.172 19.616 -20.975 1.00 0.00 C ATOM 798 O PRO A 51 55.350 19.770 -21.876 1.00 0.00 O ATOM 799 CB PRO A 51 57.982 21.296 -20.364 1.00 0.00 C ATOM 800 CG PRO A 51 58.854 20.741 -19.250 1.00 0.00 C ATOM 801 CD PRO A 51 57.937 20.227 -18.152 1.00 0.00 C ATOM 0 HA PRO A 51 55.840 21.568 -20.298 1.00 0.00 H new ATOM 0 HB2 PRO A 51 58.331 20.956 -21.339 1.00 0.00 H new ATOM 0 HB3 PRO A 51 58.012 22.386 -20.377 1.00 0.00 H new ATOM 0 HG2 PRO A 51 59.487 19.937 -19.626 1.00 0.00 H new ATOM 0 HG3 PRO A 51 59.517 21.515 -18.863 1.00 0.00 H new ATOM 0 HD2 PRO A 51 58.140 19.180 -17.924 1.00 0.00 H new ATOM 0 HD3 PRO A 51 58.074 20.787 -17.227 1.00 0.00 H new ATOM 809 N GLN A 52 56.772 18.469 -20.693 1.00 0.00 N ATOM 810 CA GLN A 52 56.485 17.267 -21.459 1.00 0.00 C ATOM 811 C GLN A 52 57.373 16.114 -20.988 1.00 0.00 C ATOM 812 O GLN A 52 58.570 16.296 -20.769 1.00 0.00 O ATOM 813 CB GLN A 52 56.661 17.518 -22.958 1.00 0.00 C ATOM 814 CG GLN A 52 55.325 17.397 -23.694 1.00 0.00 C ATOM 815 CD GLN A 52 55.198 16.034 -24.378 1.00 0.00 C ATOM 816 OE1 GLN A 52 56.109 15.224 -24.379 1.00 0.00 O ATOM 817 NE2 GLN A 52 54.017 15.827 -24.957 1.00 0.00 N ATOM 0 H GLN A 52 57.455 18.346 -19.946 1.00 0.00 H new ATOM 0 HA GLN A 52 55.444 16.991 -21.290 1.00 0.00 H new ATOM 0 HB2 GLN A 52 57.080 18.512 -23.117 1.00 0.00 H new ATOM 0 HB3 GLN A 52 57.373 16.802 -23.369 1.00 0.00 H new ATOM 0 HG2 GLN A 52 54.504 17.533 -22.990 1.00 0.00 H new ATOM 0 HG3 GLN A 52 55.242 18.190 -24.437 1.00 0.00 H new ATOM 0 HE21 GLN A 52 53.297 16.548 -24.919 1.00 0.00 H new ATOM 0 HE22 GLN A 52 53.832 14.947 -25.439 1.00 0.00 H new ATOM 826 N THR A 53 56.753 14.952 -20.846 1.00 0.00 N ATOM 827 CA THR A 53 57.472 13.768 -20.405 1.00 0.00 C ATOM 828 C THR A 53 57.634 12.781 -21.563 1.00 0.00 C ATOM 829 O THR A 53 58.731 12.619 -22.096 1.00 0.00 O ATOM 830 CB THR A 53 56.725 13.181 -19.206 1.00 0.00 C ATOM 831 OG1 THR A 53 57.052 14.057 -18.130 1.00 0.00 O ATOM 832 CG2 THR A 53 57.292 11.829 -18.769 1.00 0.00 C ATOM 0 H THR A 53 55.760 14.805 -21.028 1.00 0.00 H new ATOM 0 HA THR A 53 58.484 14.015 -20.086 1.00 0.00 H new ATOM 0 HB THR A 53 55.670 13.070 -19.455 1.00 0.00 H new ATOM 0 HG1 THR A 53 56.607 13.751 -17.312 1.00 0.00 H new ATOM 0 HG21 THR A 53 56.727 11.456 -17.915 1.00 0.00 H new ATOM 0 HG22 THR A 53 57.216 11.119 -19.593 1.00 0.00 H new ATOM 0 HG23 THR A 53 58.338 11.947 -18.488 1.00 0.00 H new ATOM 840 N SER A 54 56.526 12.147 -21.916 1.00 0.00 N ATOM 841 CA SER A 54 56.531 11.179 -23.001 1.00 0.00 C ATOM 842 C SER A 54 55.272 11.340 -23.853 1.00 0.00 C ATOM 843 O SER A 54 54.213 11.700 -23.340 1.00 0.00 O ATOM 844 CB SER A 54 56.629 9.750 -22.464 1.00 0.00 C ATOM 845 OG SER A 54 55.569 9.445 -21.562 1.00 0.00 O ATOM 0 H SER A 54 55.619 12.284 -21.471 1.00 0.00 H new ATOM 0 HA SER A 54 57.408 11.366 -23.621 1.00 0.00 H new ATOM 0 HB2 SER A 54 56.610 9.047 -23.297 1.00 0.00 H new ATOM 0 HB3 SER A 54 57.585 9.618 -21.958 1.00 0.00 H new ATOM 0 HG SER A 54 55.666 8.524 -21.243 1.00 0.00 H new