USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 508 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 5 THR OG1 : rot -84:sc= 1.39 USER MOD Set 1.2: A 8 GLN : amide:sc= 0.904 K(o=2.3,f=1.4) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0.954 K(o=0.95,f=-0.078) USER MOD Single : A 21 THR OG1 : rot -14:sc= 1.13 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 172:sc= -0.0053 (180deg=-0.0991) USER MOD Single : A 36 MET CE :methyl -175:sc= -0.614 (180deg=-0.676) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 MET CE :methyl 162:sc= 0 (180deg=-0.251) USER MOD Single : A 53 SER OG : rot 80:sc= 1.19 USER MOD Single : A 57 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0249) USER MOD Single : A 62 THR OG1 : rot 180:sc=-0.00235 USER MOD Single : A 70 THR OG1 : rot 72:sc= 1.19 USER MOD Single : A 71 MET CE :methyl 170:sc= 0 (180deg=-0.147) USER MOD Single : A 72 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 67 N THR A 5 14.027 17.028 -10.287 1.00 0.00 N ATOM 68 CA THR A 5 15.350 17.628 -10.159 1.00 0.00 C ATOM 69 C THR A 5 15.457 18.832 -11.098 1.00 0.00 C ATOM 70 O THR A 5 14.628 19.017 -11.989 1.00 0.00 O ATOM 71 CB THR A 5 16.443 16.612 -10.525 1.00 0.00 C ATOM 72 OG1 THR A 5 16.261 16.161 -11.851 1.00 0.00 O ATOM 73 CG2 THR A 5 16.476 15.434 -9.546 1.00 0.00 C ATOM 0 HA THR A 5 15.489 17.943 -9.125 1.00 0.00 H new ATOM 0 HB THR A 5 17.407 17.115 -10.452 1.00 0.00 H new ATOM 0 HG1 THR A 5 15.605 15.433 -11.862 1.00 0.00 H new ATOM 0 HG21 THR A 5 17.262 14.739 -9.840 1.00 0.00 H new ATOM 0 HG22 THR A 5 16.675 15.803 -8.540 1.00 0.00 H new ATOM 0 HG23 THR A 5 15.514 14.921 -9.561 1.00 0.00 H new ATOM 81 N GLU A 6 16.516 19.632 -10.942 1.00 0.00 N ATOM 82 CA GLU A 6 16.811 20.715 -11.868 1.00 0.00 C ATOM 83 C GLU A 6 16.835 20.200 -13.307 1.00 0.00 C ATOM 84 O GLU A 6 16.229 20.806 -14.189 1.00 0.00 O ATOM 85 CB GLU A 6 18.132 21.395 -11.491 1.00 0.00 C ATOM 86 CG GLU A 6 18.084 21.959 -10.063 1.00 0.00 C ATOM 87 CD GLU A 6 19.333 22.768 -9.724 1.00 0.00 C ATOM 88 OE1 GLU A 6 20.433 22.293 -10.077 1.00 0.00 O ATOM 89 OE2 GLU A 6 19.160 23.841 -9.106 1.00 0.00 O ATOM 0 H GLU A 6 17.184 19.544 -10.176 1.00 0.00 H new ATOM 0 HA GLU A 6 16.020 21.462 -11.799 1.00 0.00 H new ATOM 0 HB2 GLU A 6 18.949 20.678 -11.573 1.00 0.00 H new ATOM 0 HB3 GLU A 6 18.343 22.200 -12.195 1.00 0.00 H new ATOM 0 HG2 GLU A 6 17.202 22.590 -9.952 1.00 0.00 H new ATOM 0 HG3 GLU A 6 17.980 21.139 -9.353 1.00 0.00 H new ATOM 96 N GLU A 7 17.505 19.065 -13.527 1.00 0.00 N ATOM 97 CA GLU A 7 17.573 18.405 -14.823 1.00 0.00 C ATOM 98 C GLU A 7 16.165 18.173 -15.378 1.00 0.00 C ATOM 99 O GLU A 7 15.840 18.641 -16.470 1.00 0.00 O ATOM 100 CB GLU A 7 18.354 17.087 -14.690 1.00 0.00 C ATOM 101 CG GLU A 7 19.772 17.275 -14.126 1.00 0.00 C ATOM 102 CD GLU A 7 20.595 18.275 -14.933 1.00 0.00 C ATOM 103 OE1 GLU A 7 21.204 17.836 -15.933 1.00 0.00 O ATOM 104 OE2 GLU A 7 20.588 19.461 -14.540 1.00 0.00 O ATOM 0 H GLU A 7 18.021 18.576 -12.796 1.00 0.00 H new ATOM 0 HA GLU A 7 18.101 19.045 -15.530 1.00 0.00 H new ATOM 0 HB2 GLU A 7 17.800 16.408 -14.042 1.00 0.00 H new ATOM 0 HB3 GLU A 7 18.420 16.611 -15.668 1.00 0.00 H new ATOM 0 HG2 GLU A 7 19.706 17.614 -13.092 1.00 0.00 H new ATOM 0 HG3 GLU A 7 20.285 16.313 -14.114 1.00 0.00 H new ATOM 111 N GLN A 8 15.316 17.490 -14.602 1.00 0.00 N ATOM 112 CA GLN A 8 13.930 17.272 -14.998 1.00 0.00 C ATOM 113 C GLN A 8 13.242 18.604 -15.301 1.00 0.00 C ATOM 114 O GLN A 8 12.556 18.713 -16.312 1.00 0.00 O ATOM 115 CB GLN A 8 13.173 16.488 -13.922 1.00 0.00 C ATOM 116 CG GLN A 8 13.610 15.018 -13.871 1.00 0.00 C ATOM 117 CD GLN A 8 13.294 14.438 -12.501 1.00 0.00 C ATOM 118 OE1 GLN A 8 14.138 14.483 -11.615 1.00 0.00 O ATOM 119 NE2 GLN A 8 12.076 13.970 -12.267 1.00 0.00 N ATOM 0 H GLN A 8 15.568 17.082 -13.701 1.00 0.00 H new ATOM 0 HA GLN A 8 13.922 16.675 -15.910 1.00 0.00 H new ATOM 0 HB2 GLN A 8 13.342 16.951 -12.950 1.00 0.00 H new ATOM 0 HB3 GLN A 8 12.102 16.542 -14.119 1.00 0.00 H new ATOM 0 HG2 GLN A 8 13.096 14.448 -14.645 1.00 0.00 H new ATOM 0 HG3 GLN A 8 14.678 14.939 -14.073 1.00 0.00 H new ATOM 0 HE21 GLN A 8 11.388 13.941 -13.019 1.00 0.00 H new ATOM 0 HE22 GLN A 8 11.827 13.639 -11.335 1.00 0.00 H new ATOM 128 N LYS A 9 13.429 19.630 -14.466 1.00 0.00 N ATOM 129 CA LYS A 9 12.842 20.936 -14.736 1.00 0.00 C ATOM 130 C LYS A 9 13.338 21.516 -16.070 1.00 0.00 C ATOM 131 O LYS A 9 12.537 22.086 -16.812 1.00 0.00 O ATOM 132 CB LYS A 9 13.041 21.891 -13.549 1.00 0.00 C ATOM 133 CG LYS A 9 12.215 21.416 -12.342 1.00 0.00 C ATOM 134 CD LYS A 9 12.256 22.384 -11.153 1.00 0.00 C ATOM 135 CE LYS A 9 13.637 22.430 -10.492 1.00 0.00 C ATOM 136 NZ LYS A 9 13.614 23.226 -9.253 1.00 0.00 N ATOM 0 H LYS A 9 13.977 19.579 -13.607 1.00 0.00 H new ATOM 0 HA LYS A 9 11.766 20.807 -14.849 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.097 21.936 -13.282 1.00 0.00 H new ATOM 0 HB3 LYS A 9 12.740 22.900 -13.830 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.179 21.278 -12.652 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.584 20.442 -12.020 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.983 23.384 -11.491 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.512 22.083 -10.416 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.969 21.416 -10.269 1.00 0.00 H new ATOM 0 HE3 LYS A 9 14.360 22.857 -11.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.564 23.237 -8.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.320 24.200 -9.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.941 22.804 -8.582 1.00 0.00 H new ATOM 150 N GLN A 10 14.620 21.351 -16.417 1.00 0.00 N ATOM 151 CA GLN A 10 15.117 21.813 -17.711 1.00 0.00 C ATOM 152 C GLN A 10 14.393 21.070 -18.838 1.00 0.00 C ATOM 153 O GLN A 10 13.873 21.691 -19.766 1.00 0.00 O ATOM 154 CB GLN A 10 16.641 21.648 -17.861 1.00 0.00 C ATOM 155 CG GLN A 10 17.516 22.283 -16.769 1.00 0.00 C ATOM 156 CD GLN A 10 16.944 23.577 -16.198 1.00 0.00 C ATOM 157 OE1 GLN A 10 17.085 24.640 -16.792 1.00 0.00 O ATOM 158 NE2 GLN A 10 16.293 23.498 -15.041 1.00 0.00 N ATOM 0 H GLN A 10 15.322 20.906 -15.825 1.00 0.00 H new ATOM 0 HA GLN A 10 14.909 22.881 -17.773 1.00 0.00 H new ATOM 0 HB2 GLN A 10 16.865 20.582 -17.899 1.00 0.00 H new ATOM 0 HB3 GLN A 10 16.936 22.071 -18.821 1.00 0.00 H new ATOM 0 HG2 GLN A 10 17.647 21.566 -15.959 1.00 0.00 H new ATOM 0 HG3 GLN A 10 18.505 22.484 -17.180 1.00 0.00 H new ATOM 0 HE21 GLN A 10 16.193 22.598 -14.572 1.00 0.00 H new ATOM 0 HE22 GLN A 10 15.893 24.338 -14.622 1.00 0.00 H new ATOM 167 N GLU A 11 14.350 19.736 -18.748 1.00 0.00 N ATOM 168 CA GLU A 11 13.658 18.900 -19.724 1.00 0.00 C ATOM 169 C GLU A 11 12.207 19.371 -19.890 1.00 0.00 C ATOM 170 O GLU A 11 11.733 19.584 -21.005 1.00 0.00 O ATOM 171 CB GLU A 11 13.716 17.430 -19.281 1.00 0.00 C ATOM 172 CG GLU A 11 15.150 16.877 -19.258 1.00 0.00 C ATOM 173 CD GLU A 11 15.221 15.554 -18.499 1.00 0.00 C ATOM 174 OE1 GLU A 11 14.548 14.606 -18.955 1.00 0.00 O ATOM 175 OE2 GLU A 11 15.934 15.520 -17.472 1.00 0.00 O ATOM 0 H GLU A 11 14.795 19.210 -17.996 1.00 0.00 H new ATOM 0 HA GLU A 11 14.152 18.988 -20.691 1.00 0.00 H new ATOM 0 HB2 GLU A 11 13.278 17.336 -18.287 1.00 0.00 H new ATOM 0 HB3 GLU A 11 13.108 16.827 -19.955 1.00 0.00 H new ATOM 0 HG2 GLU A 11 15.503 16.733 -20.279 1.00 0.00 H new ATOM 0 HG3 GLU A 11 15.815 17.603 -18.791 1.00 0.00 H new ATOM 182 N ILE A 12 11.508 19.550 -18.770 1.00 0.00 N ATOM 183 CA ILE A 12 10.124 19.998 -18.725 1.00 0.00 C ATOM 184 C ILE A 12 9.991 21.389 -19.355 1.00 0.00 C ATOM 185 O ILE A 12 9.040 21.627 -20.092 1.00 0.00 O ATOM 186 CB ILE A 12 9.607 19.918 -17.275 1.00 0.00 C ATOM 187 CG1 ILE A 12 9.464 18.432 -16.892 1.00 0.00 C ATOM 188 CG2 ILE A 12 8.256 20.623 -17.088 1.00 0.00 C ATOM 189 CD1 ILE A 12 9.317 18.214 -15.386 1.00 0.00 C ATOM 0 H ILE A 12 11.903 19.382 -17.845 1.00 0.00 H new ATOM 0 HA ILE A 12 9.491 19.342 -19.322 1.00 0.00 H new ATOM 0 HB ILE A 12 10.325 20.428 -16.633 1.00 0.00 H new ATOM 0 HG12 ILE A 12 8.595 18.014 -17.400 1.00 0.00 H new ATOM 0 HG13 ILE A 12 10.337 17.885 -17.249 1.00 0.00 H new ATOM 0 HG21 ILE A 12 7.940 20.535 -16.048 1.00 0.00 H new ATOM 0 HG22 ILE A 12 8.356 21.677 -17.349 1.00 0.00 H new ATOM 0 HG23 ILE A 12 7.511 20.159 -17.734 1.00 0.00 H new ATOM 0 HD11 ILE A 12 9.220 17.148 -15.180 1.00 0.00 H new ATOM 0 HD12 ILE A 12 10.197 18.604 -14.874 1.00 0.00 H new ATOM 0 HD13 ILE A 12 8.429 18.734 -15.028 1.00 0.00 H new ATOM 201 N ARG A 13 10.926 22.308 -19.094 1.00 0.00 N ATOM 202 CA ARG A 13 10.908 23.620 -19.730 1.00 0.00 C ATOM 203 C ARG A 13 11.053 23.487 -21.248 1.00 0.00 C ATOM 204 O ARG A 13 10.293 24.101 -21.996 1.00 0.00 O ATOM 205 CB ARG A 13 11.980 24.531 -19.113 1.00 0.00 C ATOM 206 CG ARG A 13 11.994 25.947 -19.709 1.00 0.00 C ATOM 207 CD ARG A 13 10.684 26.707 -19.463 1.00 0.00 C ATOM 208 NE ARG A 13 10.764 28.076 -19.985 1.00 0.00 N ATOM 209 CZ ARG A 13 9.802 28.997 -19.835 1.00 0.00 C ATOM 210 NH1 ARG A 13 8.703 28.714 -19.129 1.00 0.00 N ATOM 211 NH2 ARG A 13 9.949 30.201 -20.396 1.00 0.00 N ATOM 0 H ARG A 13 11.702 22.164 -18.447 1.00 0.00 H new ATOM 0 HA ARG A 13 9.943 24.092 -19.546 1.00 0.00 H new ATOM 0 HB2 ARG A 13 11.814 24.599 -18.038 1.00 0.00 H new ATOM 0 HB3 ARG A 13 12.960 24.075 -19.256 1.00 0.00 H new ATOM 0 HG2 ARG A 13 12.822 26.510 -19.278 1.00 0.00 H new ATOM 0 HG3 ARG A 13 12.176 25.883 -20.782 1.00 0.00 H new ATOM 0 HD2 ARG A 13 9.858 26.180 -19.941 1.00 0.00 H new ATOM 0 HD3 ARG A 13 10.470 26.733 -18.395 1.00 0.00 H new ATOM 0 HE ARG A 13 11.606 28.344 -20.495 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.594 27.794 -18.702 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.973 29.418 -19.017 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.789 30.414 -20.934 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.221 30.907 -20.286 1.00 0.00 H new ATOM 225 N GLU A 14 12.014 22.682 -21.712 1.00 0.00 N ATOM 226 CA GLU A 14 12.210 22.429 -23.129 1.00 0.00 C ATOM 227 C GLU A 14 10.911 21.896 -23.748 1.00 0.00 C ATOM 228 O GLU A 14 10.395 22.463 -24.711 1.00 0.00 O ATOM 229 CB GLU A 14 13.396 21.465 -23.299 1.00 0.00 C ATOM 230 CG GLU A 14 13.981 21.496 -24.714 1.00 0.00 C ATOM 231 CD GLU A 14 13.048 20.919 -25.778 1.00 0.00 C ATOM 232 OE1 GLU A 14 12.519 19.815 -25.531 1.00 0.00 O ATOM 233 OE2 GLU A 14 12.888 21.591 -26.820 1.00 0.00 O ATOM 0 H GLU A 14 12.674 22.191 -21.109 1.00 0.00 H new ATOM 0 HA GLU A 14 12.452 23.350 -23.660 1.00 0.00 H new ATOM 0 HB2 GLU A 14 14.175 21.723 -22.582 1.00 0.00 H new ATOM 0 HB3 GLU A 14 13.072 20.451 -23.066 1.00 0.00 H new ATOM 0 HG2 GLU A 14 14.222 22.526 -24.975 1.00 0.00 H new ATOM 0 HG3 GLU A 14 14.917 20.937 -24.723 1.00 0.00 H new ATOM 240 N ALA A 15 10.375 20.818 -23.171 1.00 0.00 N ATOM 241 CA ALA A 15 9.129 20.214 -23.616 1.00 0.00 C ATOM 242 C ALA A 15 8.015 21.260 -23.662 1.00 0.00 C ATOM 243 O ALA A 15 7.323 21.387 -24.668 1.00 0.00 O ATOM 244 CB ALA A 15 8.761 19.048 -22.694 1.00 0.00 C ATOM 0 H ALA A 15 10.801 20.341 -22.377 1.00 0.00 H new ATOM 0 HA ALA A 15 9.258 19.825 -24.626 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.827 18.598 -23.031 1.00 0.00 H new ATOM 0 HB2 ALA A 15 9.554 18.300 -22.719 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.640 19.414 -21.675 1.00 0.00 H new ATOM 250 N PHE A 16 7.858 22.028 -22.582 1.00 0.00 N ATOM 251 CA PHE A 16 6.878 23.097 -22.483 1.00 0.00 C ATOM 252 C PHE A 16 6.998 24.052 -23.671 1.00 0.00 C ATOM 253 O PHE A 16 6.029 24.273 -24.398 1.00 0.00 O ATOM 254 CB PHE A 16 7.039 23.845 -21.151 1.00 0.00 C ATOM 255 CG PHE A 16 6.104 25.022 -20.974 1.00 0.00 C ATOM 256 CD1 PHE A 16 4.797 24.812 -20.499 1.00 0.00 C ATOM 257 CD2 PHE A 16 6.527 26.325 -21.303 1.00 0.00 C ATOM 258 CE1 PHE A 16 3.914 25.894 -20.363 1.00 0.00 C ATOM 259 CE2 PHE A 16 5.643 27.407 -21.167 1.00 0.00 C ATOM 260 CZ PHE A 16 4.340 27.193 -20.689 1.00 0.00 C ATOM 0 H PHE A 16 8.422 21.918 -21.739 1.00 0.00 H new ATOM 0 HA PHE A 16 5.880 22.659 -22.509 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.878 23.143 -20.333 1.00 0.00 H new ATOM 0 HB3 PHE A 16 8.067 24.198 -21.069 1.00 0.00 H new ATOM 0 HD1 PHE A 16 4.472 23.816 -20.238 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.532 26.492 -21.660 1.00 0.00 H new ATOM 0 HE1 PHE A 16 2.908 25.729 -20.008 1.00 0.00 H new ATOM 0 HE2 PHE A 16 5.965 28.404 -21.430 1.00 0.00 H new ATOM 0 HZ PHE A 16 3.665 28.028 -20.572 1.00 0.00 H new ATOM 270 N ASP A 17 8.199 24.605 -23.867 1.00 0.00 N ATOM 271 CA ASP A 17 8.486 25.531 -24.951 1.00 0.00 C ATOM 272 C ASP A 17 8.106 24.916 -26.298 1.00 0.00 C ATOM 273 O ASP A 17 7.401 25.545 -27.081 1.00 0.00 O ATOM 274 CB ASP A 17 9.964 25.933 -24.919 1.00 0.00 C ATOM 275 CG ASP A 17 10.284 26.916 -26.041 1.00 0.00 C ATOM 276 OD1 ASP A 17 10.052 28.124 -25.818 1.00 0.00 O ATOM 277 OD2 ASP A 17 10.754 26.440 -27.097 1.00 0.00 O ATOM 0 H ASP A 17 9.003 24.416 -23.268 1.00 0.00 H new ATOM 0 HA ASP A 17 7.885 26.431 -24.818 1.00 0.00 H new ATOM 0 HB2 ASP A 17 10.202 26.384 -23.956 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.589 25.045 -25.018 1.00 0.00 H new ATOM 282 N LEU A 18 8.558 23.686 -26.558 1.00 0.00 N ATOM 283 CA LEU A 18 8.234 22.985 -27.793 1.00 0.00 C ATOM 284 C LEU A 18 6.721 22.883 -27.972 1.00 0.00 C ATOM 285 O LEU A 18 6.195 23.260 -29.015 1.00 0.00 O ATOM 286 CB LEU A 18 8.913 21.608 -27.819 1.00 0.00 C ATOM 287 CG LEU A 18 8.620 20.836 -29.122 1.00 0.00 C ATOM 288 CD1 LEU A 18 9.841 20.005 -29.516 1.00 0.00 C ATOM 289 CD2 LEU A 18 7.422 19.884 -28.991 1.00 0.00 C ATOM 0 H LEU A 18 9.153 23.156 -25.921 1.00 0.00 H new ATOM 0 HA LEU A 18 8.620 23.556 -28.638 1.00 0.00 H new ATOM 0 HB2 LEU A 18 9.990 21.734 -27.708 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.572 21.021 -26.967 1.00 0.00 H new ATOM 0 HG LEU A 18 8.385 21.583 -29.880 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.629 19.461 -30.437 1.00 0.00 H new ATOM 0 HD12 LEU A 18 10.695 20.664 -29.672 1.00 0.00 H new ATOM 0 HD13 LEU A 18 10.071 19.296 -28.721 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.262 19.368 -29.938 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.622 19.153 -28.208 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.530 20.455 -28.734 1.00 0.00 H new ATOM 301 N PHE A 19 6.021 22.351 -26.967 1.00 0.00 N ATOM 302 CA PHE A 19 4.580 22.163 -27.033 1.00 0.00 C ATOM 303 C PHE A 19 3.862 23.494 -27.231 1.00 0.00 C ATOM 304 O PHE A 19 2.862 23.547 -27.944 1.00 0.00 O ATOM 305 CB PHE A 19 4.066 21.452 -25.777 1.00 0.00 C ATOM 306 CG PHE A 19 4.580 20.040 -25.539 1.00 0.00 C ATOM 307 CD1 PHE A 19 4.709 19.126 -26.606 1.00 0.00 C ATOM 308 CD2 PHE A 19 4.769 19.591 -24.219 1.00 0.00 C ATOM 309 CE1 PHE A 19 5.079 17.795 -26.358 1.00 0.00 C ATOM 310 CE2 PHE A 19 5.103 18.248 -23.969 1.00 0.00 C ATOM 311 CZ PHE A 19 5.289 17.355 -25.040 1.00 0.00 C ATOM 0 H PHE A 19 6.440 22.041 -26.090 1.00 0.00 H new ATOM 0 HA PHE A 19 4.364 21.532 -27.895 1.00 0.00 H new ATOM 0 HB2 PHE A 19 4.325 22.060 -24.910 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.978 21.415 -25.827 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.522 19.452 -27.618 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.657 20.280 -23.395 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.203 17.108 -27.182 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.217 17.901 -22.952 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.592 16.336 -24.850 1.00 0.00 H new ATOM 321 N ASP A 20 4.375 24.576 -26.640 1.00 0.00 N ATOM 322 CA ASP A 20 3.909 25.929 -26.910 1.00 0.00 C ATOM 323 C ASP A 20 4.367 26.386 -28.306 1.00 0.00 C ATOM 324 O ASP A 20 5.015 27.419 -28.456 1.00 0.00 O ATOM 325 CB ASP A 20 4.402 26.866 -25.796 1.00 0.00 C ATOM 326 CG ASP A 20 3.931 28.305 -25.984 1.00 0.00 C ATOM 327 OD1 ASP A 20 2.905 28.499 -26.671 1.00 0.00 O ATOM 328 OD2 ASP A 20 4.609 29.201 -25.438 1.00 0.00 O ATOM 0 H ASP A 20 5.131 24.532 -25.956 1.00 0.00 H new ATOM 0 HA ASP A 20 2.819 25.955 -26.913 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.050 26.496 -24.833 1.00 0.00 H new ATOM 0 HB3 ASP A 20 5.491 26.846 -25.766 1.00 0.00 H new ATOM 333 N THR A 21 3.976 25.644 -29.344 1.00 0.00 N ATOM 334 CA THR A 21 4.263 25.961 -30.735 1.00 0.00 C ATOM 335 C THR A 21 3.769 27.367 -31.090 1.00 0.00 C ATOM 336 O THR A 21 4.426 28.087 -31.838 1.00 0.00 O ATOM 337 CB THR A 21 3.640 24.893 -31.650 1.00 0.00 C ATOM 338 OG1 THR A 21 2.242 24.790 -31.451 1.00 0.00 O ATOM 339 CG2 THR A 21 4.266 23.511 -31.425 1.00 0.00 C ATOM 0 H THR A 21 3.437 24.785 -29.232 1.00 0.00 H new ATOM 0 HA THR A 21 5.342 25.954 -30.886 1.00 0.00 H new ATOM 0 HB THR A 21 3.842 25.217 -32.671 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.994 25.256 -30.625 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.797 22.786 -32.091 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.335 23.557 -31.634 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.111 23.206 -30.390 1.00 0.00 H new ATOM 377 N GLY A 25 3.559 31.592 -24.538 1.00 0.00 N ATOM 378 CA GLY A 25 4.153 31.437 -23.214 1.00 0.00 C ATOM 379 C GLY A 25 3.305 30.541 -22.309 1.00 0.00 C ATOM 380 O GLY A 25 3.527 30.482 -21.101 1.00 0.00 O ATOM 0 HA2 GLY A 25 5.152 31.012 -23.312 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.267 32.417 -22.750 1.00 0.00 H new ATOM 384 N THR A 26 2.328 29.849 -22.895 1.00 0.00 N ATOM 385 CA THR A 26 1.277 29.111 -22.235 1.00 0.00 C ATOM 386 C THR A 26 0.827 28.070 -23.263 1.00 0.00 C ATOM 387 O THR A 26 0.728 28.399 -24.447 1.00 0.00 O ATOM 388 CB THR A 26 0.152 30.085 -21.844 1.00 0.00 C ATOM 389 OG1 THR A 26 -0.292 30.810 -22.975 1.00 0.00 O ATOM 390 CG2 THR A 26 0.541 31.102 -20.765 1.00 0.00 C ATOM 0 H THR A 26 2.254 29.792 -23.911 1.00 0.00 H new ATOM 0 HA THR A 26 1.590 28.622 -21.313 1.00 0.00 H new ATOM 0 HB THR A 26 -0.634 29.450 -21.435 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.009 31.424 -22.710 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.310 31.748 -20.550 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.834 30.575 -19.857 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.376 31.707 -21.119 1.00 0.00 H new ATOM 398 N ILE A 27 0.635 26.815 -22.854 1.00 0.00 N ATOM 399 CA ILE A 27 0.234 25.745 -23.760 1.00 0.00 C ATOM 400 C ILE A 27 -1.287 25.787 -23.878 1.00 0.00 C ATOM 401 O ILE A 27 -1.969 25.561 -22.882 1.00 0.00 O ATOM 402 CB ILE A 27 0.716 24.386 -23.226 1.00 0.00 C ATOM 403 CG1 ILE A 27 2.249 24.359 -23.227 1.00 0.00 C ATOM 404 CG2 ILE A 27 0.195 23.227 -24.089 1.00 0.00 C ATOM 405 CD1 ILE A 27 2.772 23.078 -22.585 1.00 0.00 C ATOM 0 H ILE A 27 0.754 26.515 -21.886 1.00 0.00 H new ATOM 0 HA ILE A 27 0.684 25.880 -24.743 1.00 0.00 H new ATOM 0 HB ILE A 27 0.330 24.262 -22.214 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.617 24.434 -24.250 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.632 25.224 -22.686 1.00 0.00 H new ATOM 0 HG21 ILE A 27 0.554 22.281 -23.683 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.895 23.232 -24.086 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.555 23.344 -25.111 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.862 23.083 -22.598 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.422 23.018 -21.555 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.407 22.216 -23.143 1.00 0.00 H new ATOM 417 N ASP A 28 -1.833 26.060 -25.065 1.00 0.00 N ATOM 418 CA ASP A 28 -3.274 25.966 -25.282 1.00 0.00 C ATOM 419 C ASP A 28 -3.732 24.514 -25.101 1.00 0.00 C ATOM 420 O ASP A 28 -3.014 23.599 -25.497 1.00 0.00 O ATOM 421 CB ASP A 28 -3.626 26.490 -26.679 1.00 0.00 C ATOM 422 CG ASP A 28 -5.135 26.493 -26.907 1.00 0.00 C ATOM 423 OD1 ASP A 28 -5.663 25.407 -27.230 1.00 0.00 O ATOM 424 OD2 ASP A 28 -5.737 27.576 -26.744 1.00 0.00 O ATOM 0 H ASP A 28 -1.300 26.347 -25.886 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.796 26.581 -24.549 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.236 27.501 -26.799 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.143 25.870 -27.434 1.00 0.00 H new ATOM 429 N ALA A 29 -4.930 24.291 -24.548 1.00 0.00 N ATOM 430 CA ALA A 29 -5.533 22.964 -24.428 1.00 0.00 C ATOM 431 C ALA A 29 -5.293 22.075 -25.662 1.00 0.00 C ATOM 432 O ALA A 29 -4.899 20.915 -25.529 1.00 0.00 O ATOM 433 CB ALA A 29 -7.032 23.117 -24.156 1.00 0.00 C ATOM 0 H ALA A 29 -5.512 25.037 -24.168 1.00 0.00 H new ATOM 0 HA ALA A 29 -5.048 22.456 -23.594 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.488 22.131 -24.065 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.179 23.671 -23.229 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.498 23.658 -24.980 1.00 0.00 H new ATOM 439 N LYS A 30 -5.498 22.623 -26.866 1.00 0.00 N ATOM 440 CA LYS A 30 -5.240 21.924 -28.121 1.00 0.00 C ATOM 441 C LYS A 30 -3.798 21.407 -28.176 1.00 0.00 C ATOM 442 O LYS A 30 -3.559 20.220 -28.411 1.00 0.00 O ATOM 443 CB LYS A 30 -5.530 22.853 -29.308 1.00 0.00 C ATOM 444 CG LYS A 30 -7.017 23.232 -29.382 1.00 0.00 C ATOM 445 CD LYS A 30 -7.334 24.106 -30.604 1.00 0.00 C ATOM 446 CE LYS A 30 -6.727 25.511 -30.491 1.00 0.00 C ATOM 447 NZ LYS A 30 -7.138 26.365 -31.619 1.00 0.00 N ATOM 0 H LYS A 30 -5.850 23.572 -26.993 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.904 21.062 -28.180 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.928 23.757 -29.218 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.233 22.363 -30.235 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.620 22.325 -29.421 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.300 23.764 -28.474 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -6.955 23.620 -31.503 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.415 24.188 -30.718 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.039 25.970 -29.553 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.640 25.439 -30.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.712 27.308 -31.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -6.819 25.938 -32.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.174 26.453 -31.628 1.00 0.00 H new ATOM 461 N GLU A 31 -2.837 22.303 -27.937 1.00 0.00 N ATOM 462 CA GLU A 31 -1.427 21.959 -27.895 1.00 0.00 C ATOM 463 C GLU A 31 -1.183 20.888 -26.828 1.00 0.00 C ATOM 464 O GLU A 31 -0.384 19.983 -27.046 1.00 0.00 O ATOM 465 CB GLU A 31 -0.574 23.205 -27.624 1.00 0.00 C ATOM 466 CG GLU A 31 -0.642 24.253 -28.742 1.00 0.00 C ATOM 467 CD GLU A 31 0.186 25.485 -28.382 1.00 0.00 C ATOM 468 OE1 GLU A 31 -0.141 26.099 -27.342 1.00 0.00 O ATOM 469 OE2 GLU A 31 1.135 25.784 -29.143 1.00 0.00 O ATOM 0 H GLU A 31 -3.024 23.291 -27.767 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.133 21.557 -28.865 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -0.900 23.662 -26.690 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.464 22.901 -27.485 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -0.275 23.822 -29.673 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -1.679 24.543 -28.912 1.00 0.00 H new ATOM 476 N LEU A 32 -1.859 20.968 -25.677 1.00 0.00 N ATOM 477 CA LEU A 32 -1.675 19.959 -24.639 1.00 0.00 C ATOM 478 C LEU A 32 -2.171 18.581 -25.098 1.00 0.00 C ATOM 479 O LEU A 32 -1.472 17.590 -24.899 1.00 0.00 O ATOM 480 CB LEU A 32 -2.299 20.376 -23.300 1.00 0.00 C ATOM 481 CG LEU A 32 -1.616 19.631 -22.133 1.00 0.00 C ATOM 482 CD1 LEU A 32 -0.299 20.293 -21.701 1.00 0.00 C ATOM 483 CD2 LEU A 32 -2.571 19.537 -20.938 1.00 0.00 C ATOM 0 H LEU A 32 -2.524 21.706 -25.447 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.602 19.877 -24.466 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.196 21.452 -23.163 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.367 20.156 -23.305 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.372 18.631 -22.491 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.139 19.729 -20.878 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.395 20.306 -22.542 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.495 21.315 -21.377 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.080 19.010 -20.120 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.844 20.540 -20.611 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.469 18.994 -21.232 1.00 0.00 H new ATOM 495 N LYS A 33 -3.357 18.474 -25.713 1.00 0.00 N ATOM 496 CA LYS A 33 -3.780 17.171 -26.233 1.00 0.00 C ATOM 497 C LYS A 33 -2.829 16.660 -27.322 1.00 0.00 C ATOM 498 O LYS A 33 -2.499 15.476 -27.329 1.00 0.00 O ATOM 499 CB LYS A 33 -5.269 17.075 -26.573 1.00 0.00 C ATOM 500 CG LYS A 33 -5.686 18.074 -27.635 1.00 0.00 C ATOM 501 CD LYS A 33 -7.095 17.751 -28.153 1.00 0.00 C ATOM 502 CE LYS A 33 -7.599 18.793 -29.158 1.00 0.00 C ATOM 503 NZ LYS A 33 -6.661 18.985 -30.279 1.00 0.00 N ATOM 0 H LYS A 33 -4.015 19.240 -25.858 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.688 16.466 -25.407 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.496 16.066 -26.918 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.856 17.242 -25.670 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.666 19.082 -27.222 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.975 18.054 -28.461 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -7.090 16.768 -28.624 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.786 17.698 -27.311 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.568 18.481 -29.547 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.752 19.744 -28.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.101 19.593 -30.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.791 19.435 -29.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.429 18.063 -30.700 1.00 0.00 H new ATOM 517 N VAL A 34 -2.340 17.542 -28.205 1.00 0.00 N ATOM 518 CA VAL A 34 -1.291 17.177 -29.159 1.00 0.00 C ATOM 519 C VAL A 34 -0.070 16.622 -28.415 1.00 0.00 C ATOM 520 O VAL A 34 0.434 15.552 -28.754 1.00 0.00 O ATOM 521 CB VAL A 34 -0.930 18.377 -30.055 1.00 0.00 C ATOM 522 CG1 VAL A 34 0.372 18.144 -30.838 1.00 0.00 C ATOM 523 CG2 VAL A 34 -2.067 18.654 -31.046 1.00 0.00 C ATOM 0 H VAL A 34 -2.655 18.510 -28.276 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.662 16.389 -29.815 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.783 19.235 -29.399 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.586 19.016 -31.456 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.193 17.984 -30.139 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.261 17.267 -31.475 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.802 19.504 -31.675 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.227 17.776 -31.671 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.981 18.880 -30.497 1.00 0.00 H new ATOM 533 N ALA A 35 0.403 17.348 -27.400 1.00 0.00 N ATOM 534 CA ALA A 35 1.537 16.954 -26.582 1.00 0.00 C ATOM 535 C ALA A 35 1.321 15.556 -26.017 1.00 0.00 C ATOM 536 O ALA A 35 2.158 14.677 -26.192 1.00 0.00 O ATOM 537 CB ALA A 35 1.754 17.972 -25.459 1.00 0.00 C ATOM 0 H ALA A 35 -0.003 18.242 -27.124 1.00 0.00 H new ATOM 0 HA ALA A 35 2.433 16.933 -27.203 1.00 0.00 H new ATOM 0 HB1 ALA A 35 2.606 17.667 -24.852 1.00 0.00 H new ATOM 0 HB2 ALA A 35 1.948 18.954 -25.891 1.00 0.00 H new ATOM 0 HB3 ALA A 35 0.862 18.020 -24.834 1.00 0.00 H new ATOM 543 N MET A 36 0.183 15.335 -25.359 1.00 0.00 N ATOM 544 CA MET A 36 -0.174 14.032 -24.821 1.00 0.00 C ATOM 545 C MET A 36 -0.194 12.960 -25.917 1.00 0.00 C ATOM 546 O MET A 36 0.324 11.862 -25.709 1.00 0.00 O ATOM 547 CB MET A 36 -1.474 14.148 -24.020 1.00 0.00 C ATOM 548 CG MET A 36 -1.142 14.757 -22.650 1.00 0.00 C ATOM 549 SD MET A 36 -2.521 14.933 -21.498 1.00 0.00 S ATOM 550 CE MET A 36 -3.482 16.171 -22.378 1.00 0.00 C ATOM 0 H MET A 36 -0.515 16.058 -25.186 1.00 0.00 H new ATOM 0 HA MET A 36 0.592 13.693 -24.123 1.00 0.00 H new ATOM 0 HB2 MET A 36 -2.192 14.774 -24.550 1.00 0.00 H new ATOM 0 HB3 MET A 36 -1.934 13.167 -23.898 1.00 0.00 H new ATOM 0 HG2 MET A 36 -0.378 14.140 -22.177 1.00 0.00 H new ATOM 0 HG3 MET A 36 -0.702 15.741 -22.811 1.00 0.00 H new ATOM 0 HE1 MET A 36 -4.334 16.471 -21.768 1.00 0.00 H new ATOM 0 HE2 MET A 36 -2.857 17.040 -22.581 1.00 0.00 H new ATOM 0 HE3 MET A 36 -3.839 15.753 -23.319 1.00 0.00 H new ATOM 560 N ARG A 37 -0.741 13.273 -27.095 1.00 0.00 N ATOM 561 CA ARG A 37 -0.665 12.381 -28.247 1.00 0.00 C ATOM 562 C ARG A 37 0.799 11.990 -28.506 1.00 0.00 C ATOM 563 O ARG A 37 1.152 10.810 -28.497 1.00 0.00 O ATOM 564 CB ARG A 37 -1.328 13.020 -29.488 1.00 0.00 C ATOM 565 CG ARG A 37 -2.511 12.218 -30.058 1.00 0.00 C ATOM 566 CD ARG A 37 -2.085 11.067 -30.981 1.00 0.00 C ATOM 567 NE ARG A 37 -1.207 10.119 -30.292 1.00 0.00 N ATOM 568 CZ ARG A 37 -1.582 9.296 -29.305 1.00 0.00 C ATOM 569 NH1 ARG A 37 -2.865 9.016 -29.064 1.00 0.00 N ATOM 570 NH2 ARG A 37 -0.651 8.802 -28.494 1.00 0.00 N ATOM 0 H ARG A 37 -1.243 14.143 -27.273 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.222 11.469 -28.032 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.675 14.020 -29.226 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.575 13.138 -30.267 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.096 11.813 -29.232 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.164 12.893 -30.611 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -2.970 10.545 -31.345 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.572 11.471 -31.854 1.00 0.00 H new ATOM 0 HE ARG A 37 -0.232 10.083 -30.588 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -3.595 9.434 -29.641 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -3.115 8.384 -28.303 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.329 9.052 -28.630 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -0.916 8.173 -27.736 1.00 0.00 H new ATOM 584 N ALA A 38 1.671 12.986 -28.690 1.00 0.00 N ATOM 585 CA ALA A 38 3.095 12.768 -28.929 1.00 0.00 C ATOM 586 C ALA A 38 3.748 11.951 -27.806 1.00 0.00 C ATOM 587 O ALA A 38 4.583 11.088 -28.068 1.00 0.00 O ATOM 588 CB ALA A 38 3.802 14.113 -29.121 1.00 0.00 C ATOM 0 H ALA A 38 1.404 13.970 -28.677 1.00 0.00 H new ATOM 0 HA ALA A 38 3.199 12.181 -29.842 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.864 13.944 -29.299 1.00 0.00 H new ATOM 0 HB2 ALA A 38 3.369 14.633 -29.976 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.677 14.721 -28.225 1.00 0.00 H new ATOM 594 N LEU A 39 3.356 12.209 -26.556 1.00 0.00 N ATOM 595 CA LEU A 39 3.826 11.490 -25.377 1.00 0.00 C ATOM 596 C LEU A 39 3.284 10.054 -25.308 1.00 0.00 C ATOM 597 O LEU A 39 3.693 9.304 -24.425 1.00 0.00 O ATOM 598 CB LEU A 39 3.428 12.261 -24.108 1.00 0.00 C ATOM 599 CG LEU A 39 4.157 13.604 -23.915 1.00 0.00 C ATOM 600 CD1 LEU A 39 3.384 14.482 -22.918 1.00 0.00 C ATOM 601 CD2 LEU A 39 5.583 13.383 -23.396 1.00 0.00 C ATOM 0 H LEU A 39 2.685 12.944 -26.334 1.00 0.00 H new ATOM 0 HA LEU A 39 4.911 11.421 -25.449 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.354 12.447 -24.134 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.622 11.630 -23.240 1.00 0.00 H new ATOM 0 HG LEU A 39 4.209 14.103 -24.882 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.906 15.430 -22.787 1.00 0.00 H new ATOM 0 HD12 LEU A 39 2.381 14.670 -23.301 1.00 0.00 H new ATOM 0 HD13 LEU A 39 3.316 13.970 -21.958 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.077 14.346 -23.268 1.00 0.00 H new ATOM 0 HD22 LEU A 39 5.545 12.864 -22.438 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.142 12.781 -24.113 1.00 0.00 H new ATOM 613 N GLY A 40 2.371 9.653 -26.197 1.00 0.00 N ATOM 614 CA GLY A 40 1.877 8.283 -26.251 1.00 0.00 C ATOM 615 C GLY A 40 0.657 8.058 -25.357 1.00 0.00 C ATOM 616 O GLY A 40 0.370 6.921 -24.989 1.00 0.00 O ATOM 0 H GLY A 40 1.957 10.270 -26.896 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.618 8.035 -27.280 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.673 7.602 -25.950 1.00 0.00 H new ATOM 620 N PHE A 41 -0.084 9.118 -25.021 1.00 0.00 N ATOM 621 CA PHE A 41 -1.333 8.995 -24.273 1.00 0.00 C ATOM 622 C PHE A 41 -2.451 8.494 -25.200 1.00 0.00 C ATOM 623 O PHE A 41 -2.252 8.276 -26.396 1.00 0.00 O ATOM 624 CB PHE A 41 -1.728 10.361 -23.678 1.00 0.00 C ATOM 625 CG PHE A 41 -0.968 10.843 -22.447 1.00 0.00 C ATOM 626 CD1 PHE A 41 0.440 10.895 -22.428 1.00 0.00 C ATOM 627 CD2 PHE A 41 -1.689 11.333 -21.338 1.00 0.00 C ATOM 628 CE1 PHE A 41 1.117 11.385 -21.297 1.00 0.00 C ATOM 629 CE2 PHE A 41 -1.012 11.831 -20.212 1.00 0.00 C ATOM 630 CZ PHE A 41 0.392 11.852 -20.187 1.00 0.00 C ATOM 0 H PHE A 41 0.165 10.078 -25.259 1.00 0.00 H new ATOM 0 HA PHE A 41 -1.190 8.280 -23.463 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -1.614 11.113 -24.459 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -2.788 10.323 -23.425 1.00 0.00 H new ATOM 0 HD1 PHE A 41 1.002 10.557 -23.286 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -2.769 11.325 -21.355 1.00 0.00 H new ATOM 0 HE1 PHE A 41 2.197 11.403 -21.281 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -1.572 12.198 -19.365 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.913 12.226 -19.318 1.00 0.00 H new ATOM 640 N GLU A 42 -3.657 8.352 -24.645 1.00 0.00 N ATOM 641 CA GLU A 42 -4.887 8.109 -25.377 1.00 0.00 C ATOM 642 C GLU A 42 -5.835 9.247 -24.977 1.00 0.00 C ATOM 643 O GLU A 42 -6.331 9.214 -23.852 1.00 0.00 O ATOM 644 CB GLU A 42 -5.435 6.730 -24.981 1.00 0.00 C ATOM 645 CG GLU A 42 -6.679 6.354 -25.795 1.00 0.00 C ATOM 646 CD GLU A 42 -7.224 4.998 -25.358 1.00 0.00 C ATOM 647 OE1 GLU A 42 -7.848 4.965 -24.275 1.00 0.00 O ATOM 648 OE2 GLU A 42 -6.997 4.022 -26.106 1.00 0.00 O ATOM 0 H GLU A 42 -3.801 8.406 -23.637 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.752 8.097 -26.459 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -4.662 5.976 -25.130 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.682 6.729 -23.919 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -7.447 7.117 -25.668 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -6.430 6.326 -26.856 1.00 0.00 H new ATOM 655 N PRO A 43 -6.042 10.273 -25.822 1.00 0.00 N ATOM 656 CA PRO A 43 -6.925 11.401 -25.537 1.00 0.00 C ATOM 657 C PRO A 43 -8.401 11.046 -25.285 1.00 0.00 C ATOM 658 O PRO A 43 -9.286 11.404 -26.060 1.00 0.00 O ATOM 659 CB PRO A 43 -6.750 12.372 -26.711 1.00 0.00 C ATOM 660 CG PRO A 43 -5.311 12.117 -27.145 1.00 0.00 C ATOM 661 CD PRO A 43 -5.184 10.602 -26.953 1.00 0.00 C ATOM 0 HA PRO A 43 -6.637 11.844 -24.583 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -7.458 12.168 -27.515 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.904 13.407 -26.407 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -5.138 12.413 -28.180 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -4.597 12.667 -26.533 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.496 10.066 -27.850 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.150 10.318 -26.756 1.00 0.00 H new ATOM 669 N LYS A 44 -8.687 10.400 -24.154 1.00 0.00 N ATOM 670 CA LYS A 44 -10.035 10.177 -23.665 1.00 0.00 C ATOM 671 C LYS A 44 -10.631 11.530 -23.271 1.00 0.00 C ATOM 672 O LYS A 44 -10.488 11.962 -22.128 1.00 0.00 O ATOM 673 CB LYS A 44 -9.993 9.197 -22.485 1.00 0.00 C ATOM 674 CG LYS A 44 -9.540 7.801 -22.940 1.00 0.00 C ATOM 675 CD LYS A 44 -9.519 6.789 -21.786 1.00 0.00 C ATOM 676 CE LYS A 44 -8.384 7.071 -20.793 1.00 0.00 C ATOM 677 NZ LYS A 44 -8.292 6.012 -19.774 1.00 0.00 N ATOM 0 H LYS A 44 -7.968 10.011 -23.544 1.00 0.00 H new ATOM 0 HA LYS A 44 -10.667 9.732 -24.434 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -9.312 9.572 -21.721 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -10.980 9.131 -22.028 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.208 7.442 -23.723 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -8.544 7.870 -23.378 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -10.474 6.817 -21.262 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -9.406 5.782 -22.189 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -7.438 7.146 -21.330 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -8.552 8.032 -20.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.516 6.229 -19.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -9.187 5.958 -19.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -8.108 5.099 -20.237 1.00 0.00 H new ATOM 691 N LYS A 45 -11.266 12.198 -24.239 1.00 0.00 N ATOM 692 CA LYS A 45 -11.807 13.552 -24.163 1.00 0.00 C ATOM 693 C LYS A 45 -12.323 13.970 -22.778 1.00 0.00 C ATOM 694 O LYS A 45 -11.964 15.040 -22.294 1.00 0.00 O ATOM 695 CB LYS A 45 -12.850 13.763 -25.274 1.00 0.00 C ATOM 696 CG LYS A 45 -14.051 12.806 -25.200 1.00 0.00 C ATOM 697 CD LYS A 45 -14.925 12.884 -26.459 1.00 0.00 C ATOM 698 CE LYS A 45 -15.567 14.265 -26.640 1.00 0.00 C ATOM 699 NZ LYS A 45 -16.520 14.267 -27.763 1.00 0.00 N ATOM 0 H LYS A 45 -11.424 11.777 -25.154 1.00 0.00 H new ATOM 0 HA LYS A 45 -10.968 14.228 -24.329 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -13.214 14.789 -25.225 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -12.363 13.643 -26.242 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -13.693 11.785 -25.069 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -14.654 13.047 -24.324 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -14.318 12.651 -27.334 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -15.707 12.127 -26.402 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -16.081 14.553 -25.723 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -14.791 15.009 -26.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -16.938 15.214 -27.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -16.023 14.015 -28.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -17.273 13.573 -27.581 1.00 0.00 H new ATOM 713 N GLU A 46 -13.153 13.147 -22.130 1.00 0.00 N ATOM 714 CA GLU A 46 -13.682 13.460 -20.805 1.00 0.00 C ATOM 715 C GLU A 46 -12.552 13.604 -19.778 1.00 0.00 C ATOM 716 O GLU A 46 -12.508 14.569 -19.017 1.00 0.00 O ATOM 717 CB GLU A 46 -14.679 12.377 -20.367 1.00 0.00 C ATOM 718 CG GLU A 46 -15.893 12.299 -21.303 1.00 0.00 C ATOM 719 CD GLU A 46 -16.907 11.273 -20.809 1.00 0.00 C ATOM 720 OE1 GLU A 46 -17.771 11.671 -19.998 1.00 0.00 O ATOM 721 OE2 GLU A 46 -16.792 10.107 -21.247 1.00 0.00 O ATOM 0 H GLU A 46 -13.473 12.255 -22.507 1.00 0.00 H new ATOM 0 HA GLU A 46 -14.203 14.416 -20.860 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -14.177 11.410 -20.344 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -15.017 12.585 -19.352 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -16.367 13.278 -21.371 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -15.564 12.034 -22.308 1.00 0.00 H new ATOM 728 N GLU A 47 -11.635 12.636 -19.764 1.00 0.00 N ATOM 729 CA GLU A 47 -10.525 12.597 -18.826 1.00 0.00 C ATOM 730 C GLU A 47 -9.551 13.732 -19.138 1.00 0.00 C ATOM 731 O GLU A 47 -9.077 14.411 -18.232 1.00 0.00 O ATOM 732 CB GLU A 47 -9.829 11.228 -18.885 1.00 0.00 C ATOM 733 CG GLU A 47 -10.813 10.051 -18.782 1.00 0.00 C ATOM 734 CD GLU A 47 -11.723 10.161 -17.563 1.00 0.00 C ATOM 735 OE1 GLU A 47 -11.210 9.917 -16.450 1.00 0.00 O ATOM 736 OE2 GLU A 47 -12.908 10.502 -17.768 1.00 0.00 O ATOM 0 H GLU A 47 -11.647 11.850 -20.414 1.00 0.00 H new ATOM 0 HA GLU A 47 -10.899 12.735 -17.811 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.273 11.149 -19.819 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.103 11.160 -18.075 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -11.422 10.010 -19.685 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -10.254 9.117 -18.732 1.00 0.00 H new ATOM 743 N ILE A 48 -9.280 13.948 -20.428 1.00 0.00 N ATOM 744 CA ILE A 48 -8.496 15.082 -20.903 1.00 0.00 C ATOM 745 C ILE A 48 -9.087 16.377 -20.342 1.00 0.00 C ATOM 746 O ILE A 48 -8.391 17.127 -19.661 1.00 0.00 O ATOM 747 CB ILE A 48 -8.457 15.070 -22.443 1.00 0.00 C ATOM 748 CG1 ILE A 48 -7.636 13.884 -22.980 1.00 0.00 C ATOM 749 CG2 ILE A 48 -7.950 16.391 -23.037 1.00 0.00 C ATOM 750 CD1 ILE A 48 -6.124 14.123 -22.926 1.00 0.00 C ATOM 0 H ILE A 48 -9.603 13.333 -21.175 1.00 0.00 H new ATOM 0 HA ILE A 48 -7.467 15.012 -20.551 1.00 0.00 H new ATOM 0 HB ILE A 48 -9.490 14.949 -22.768 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -7.877 12.992 -22.402 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -7.929 13.685 -24.011 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -7.945 16.322 -24.125 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -8.606 17.205 -22.728 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -6.938 16.586 -22.681 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -5.603 13.250 -23.319 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -5.872 14.996 -23.527 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -5.819 14.293 -21.893 1.00 0.00 H new ATOM 762 N LYS A 49 -10.366 16.641 -20.617 1.00 0.00 N ATOM 763 CA LYS A 49 -11.057 17.833 -20.170 1.00 0.00 C ATOM 764 C LYS A 49 -10.946 17.978 -18.652 1.00 0.00 C ATOM 765 O LYS A 49 -10.570 19.043 -18.161 1.00 0.00 O ATOM 766 CB LYS A 49 -12.515 17.755 -20.642 1.00 0.00 C ATOM 767 CG LYS A 49 -13.262 19.061 -20.356 1.00 0.00 C ATOM 768 CD LYS A 49 -14.682 19.061 -20.936 1.00 0.00 C ATOM 769 CE LYS A 49 -15.579 18.004 -20.278 1.00 0.00 C ATOM 770 NZ LYS A 49 -16.971 18.118 -20.744 1.00 0.00 N ATOM 0 H LYS A 49 -10.954 16.015 -21.168 1.00 0.00 H new ATOM 0 HA LYS A 49 -10.599 18.724 -20.601 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -12.543 17.544 -21.711 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -13.018 16.928 -20.141 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -13.312 19.219 -19.279 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -12.701 19.897 -20.775 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -15.127 20.047 -20.802 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -14.634 18.877 -22.009 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -15.198 17.008 -20.505 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -15.545 18.119 -19.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -17.553 17.390 -20.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -17.341 19.060 -20.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -17.004 17.984 -21.775 1.00 0.00 H new ATOM 784 N LYS A 50 -11.278 16.917 -17.911 1.00 0.00 N ATOM 785 CA LYS A 50 -11.206 16.918 -16.458 1.00 0.00 C ATOM 786 C LYS A 50 -9.807 17.331 -15.999 1.00 0.00 C ATOM 787 O LYS A 50 -9.659 18.313 -15.270 1.00 0.00 O ATOM 788 CB LYS A 50 -11.609 15.536 -15.920 1.00 0.00 C ATOM 789 CG LYS A 50 -11.512 15.404 -14.391 1.00 0.00 C ATOM 790 CD LYS A 50 -12.298 16.465 -13.605 1.00 0.00 C ATOM 791 CE LYS A 50 -13.792 16.452 -13.947 1.00 0.00 C ATOM 792 NZ LYS A 50 -14.543 17.391 -13.096 1.00 0.00 N ATOM 0 H LYS A 50 -11.604 16.036 -18.308 1.00 0.00 H new ATOM 0 HA LYS A 50 -11.906 17.649 -16.053 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -12.633 15.323 -16.228 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -10.973 14.779 -16.380 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -11.871 14.416 -14.101 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -10.463 15.459 -14.101 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -12.170 16.291 -12.537 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -11.887 17.452 -13.819 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -13.930 16.718 -14.995 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -14.188 15.445 -13.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -15.551 17.360 -13.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -14.430 17.122 -12.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -14.179 18.355 -13.238 1.00 0.00 H new ATOM 806 N MET A 51 -8.782 16.592 -16.433 1.00 0.00 N ATOM 807 CA MET A 51 -7.415 16.844 -16.028 1.00 0.00 C ATOM 808 C MET A 51 -7.017 18.278 -16.373 1.00 0.00 C ATOM 809 O MET A 51 -6.568 19.016 -15.500 1.00 0.00 O ATOM 810 CB MET A 51 -6.480 15.815 -16.672 1.00 0.00 C ATOM 811 CG MET A 51 -5.132 15.840 -15.948 1.00 0.00 C ATOM 812 SD MET A 51 -3.872 14.701 -16.566 1.00 0.00 S ATOM 813 CE MET A 51 -3.511 15.438 -18.172 1.00 0.00 C ATOM 0 H MET A 51 -8.887 15.805 -17.074 1.00 0.00 H new ATOM 0 HA MET A 51 -7.329 16.735 -14.947 1.00 0.00 H new ATOM 0 HB2 MET A 51 -6.920 14.819 -16.614 1.00 0.00 H new ATOM 0 HB3 MET A 51 -6.343 16.041 -17.729 1.00 0.00 H new ATOM 0 HG2 MET A 51 -4.733 16.853 -16.001 1.00 0.00 H new ATOM 0 HG3 MET A 51 -5.305 15.620 -14.894 1.00 0.00 H new ATOM 0 HE1 MET A 51 -2.555 15.063 -18.538 1.00 0.00 H new ATOM 0 HE2 MET A 51 -4.299 15.175 -18.878 1.00 0.00 H new ATOM 0 HE3 MET A 51 -3.460 16.522 -18.072 1.00 0.00 H new ATOM 823 N ILE A 52 -7.200 18.683 -17.632 1.00 0.00 N ATOM 824 CA ILE A 52 -6.906 20.040 -18.072 1.00 0.00 C ATOM 825 C ILE A 52 -7.566 21.039 -17.126 1.00 0.00 C ATOM 826 O ILE A 52 -6.893 21.937 -16.639 1.00 0.00 O ATOM 827 CB ILE A 52 -7.319 20.240 -19.547 1.00 0.00 C ATOM 828 CG1 ILE A 52 -6.296 19.511 -20.437 1.00 0.00 C ATOM 829 CG2 ILE A 52 -7.387 21.727 -19.939 1.00 0.00 C ATOM 830 CD1 ILE A 52 -6.630 19.564 -21.930 1.00 0.00 C ATOM 0 H ILE A 52 -7.556 18.077 -18.371 1.00 0.00 H new ATOM 0 HA ILE A 52 -5.831 20.216 -18.033 1.00 0.00 H new ATOM 0 HB ILE A 52 -8.320 19.831 -19.685 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -5.311 19.951 -20.278 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -6.234 18.469 -20.125 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -7.681 21.814 -20.985 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -8.120 22.235 -19.312 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -6.408 22.186 -19.798 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -5.865 19.029 -22.493 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -7.600 19.098 -22.103 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -6.663 20.603 -22.259 1.00 0.00 H new ATOM 842 N SER A 53 -8.857 20.876 -16.832 1.00 0.00 N ATOM 843 CA SER A 53 -9.553 21.778 -15.926 1.00 0.00 C ATOM 844 C SER A 53 -8.888 21.811 -14.547 1.00 0.00 C ATOM 845 O SER A 53 -8.633 22.885 -14.015 1.00 0.00 O ATOM 846 CB SER A 53 -11.034 21.399 -15.823 1.00 0.00 C ATOM 847 OG SER A 53 -11.624 21.365 -17.108 1.00 0.00 O ATOM 0 H SER A 53 -9.437 20.127 -17.210 1.00 0.00 H new ATOM 0 HA SER A 53 -9.488 22.785 -16.337 1.00 0.00 H new ATOM 0 HB2 SER A 53 -11.134 20.425 -15.344 1.00 0.00 H new ATOM 0 HB3 SER A 53 -11.558 22.119 -15.194 1.00 0.00 H new ATOM 0 HG SER A 53 -11.393 20.522 -17.552 1.00 0.00 H new ATOM 853 N GLU A 54 -8.599 20.641 -13.971 1.00 0.00 N ATOM 854 CA GLU A 54 -7.951 20.550 -12.668 1.00 0.00 C ATOM 855 C GLU A 54 -6.601 21.279 -12.662 1.00 0.00 C ATOM 856 O GLU A 54 -6.297 22.010 -11.723 1.00 0.00 O ATOM 857 CB GLU A 54 -7.798 19.076 -12.270 1.00 0.00 C ATOM 858 CG GLU A 54 -9.169 18.440 -11.989 1.00 0.00 C ATOM 859 CD GLU A 54 -9.100 16.924 -11.815 1.00 0.00 C ATOM 860 OE1 GLU A 54 -8.281 16.296 -12.520 1.00 0.00 O ATOM 861 OE2 GLU A 54 -9.889 16.416 -10.989 1.00 0.00 O ATOM 0 H GLU A 54 -8.808 19.737 -14.395 1.00 0.00 H new ATOM 0 HA GLU A 54 -8.579 21.046 -11.928 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.296 18.530 -13.068 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.168 18.998 -11.384 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -9.592 18.885 -11.088 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -9.847 18.675 -12.809 1.00 0.00 H new ATOM 868 N ILE A 55 -5.786 21.078 -13.700 1.00 0.00 N ATOM 869 CA ILE A 55 -4.485 21.731 -13.811 1.00 0.00 C ATOM 870 C ILE A 55 -4.649 23.226 -14.116 1.00 0.00 C ATOM 871 O ILE A 55 -3.837 24.042 -13.674 1.00 0.00 O ATOM 872 CB ILE A 55 -3.622 21.005 -14.861 1.00 0.00 C ATOM 873 CG1 ILE A 55 -3.411 19.517 -14.521 1.00 0.00 C ATOM 874 CG2 ILE A 55 -2.257 21.683 -15.050 1.00 0.00 C ATOM 875 CD1 ILE A 55 -2.874 19.241 -13.111 1.00 0.00 C ATOM 0 H ILE A 55 -6.010 20.462 -14.481 1.00 0.00 H new ATOM 0 HA ILE A 55 -3.965 21.665 -12.856 1.00 0.00 H new ATOM 0 HB ILE A 55 -4.180 21.069 -15.795 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -4.361 18.995 -14.640 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -2.719 19.089 -15.247 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -1.681 21.139 -15.799 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -2.404 22.711 -15.382 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.716 21.681 -14.104 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -2.760 18.166 -12.969 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -1.907 19.728 -12.988 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -3.573 19.632 -12.372 1.00 0.00 H new ATOM 887 N ASP A 56 -5.682 23.602 -14.875 1.00 0.00 N ATOM 888 CA ASP A 56 -5.941 24.976 -15.274 1.00 0.00 C ATOM 889 C ASP A 56 -6.521 25.766 -14.099 1.00 0.00 C ATOM 890 O ASP A 56 -7.683 26.167 -14.107 1.00 0.00 O ATOM 891 CB ASP A 56 -6.867 24.996 -16.499 1.00 0.00 C ATOM 892 CG ASP A 56 -7.085 26.401 -17.047 1.00 0.00 C ATOM 893 OD1 ASP A 56 -6.491 27.344 -16.483 1.00 0.00 O ATOM 894 OD2 ASP A 56 -7.842 26.513 -18.035 1.00 0.00 O ATOM 0 H ASP A 56 -6.372 22.942 -15.233 1.00 0.00 H new ATOM 0 HA ASP A 56 -5.006 25.459 -15.558 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -6.442 24.367 -17.281 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -7.830 24.562 -16.229 1.00 0.00 H new ATOM 899 N LYS A 57 -5.684 26.019 -13.095 1.00 0.00 N ATOM 900 CA LYS A 57 -5.995 26.856 -11.959 1.00 0.00 C ATOM 901 C LYS A 57 -6.334 28.283 -12.408 1.00 0.00 C ATOM 902 O LYS A 57 -7.240 28.904 -11.856 1.00 0.00 O ATOM 903 CB LYS A 57 -4.767 26.811 -11.040 1.00 0.00 C ATOM 904 CG LYS A 57 -4.886 27.676 -9.784 1.00 0.00 C ATOM 905 CD LYS A 57 -6.098 27.351 -8.895 1.00 0.00 C ATOM 906 CE LYS A 57 -6.184 25.875 -8.483 1.00 0.00 C ATOM 907 NZ LYS A 57 -4.959 25.418 -7.804 1.00 0.00 N ATOM 0 H LYS A 57 -4.742 25.630 -13.057 1.00 0.00 H new ATOM 0 HA LYS A 57 -6.877 26.499 -11.426 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.591 25.778 -10.740 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.893 27.132 -11.606 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.977 27.562 -9.193 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.942 28.723 -10.084 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -6.054 27.968 -7.997 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -7.010 27.625 -9.425 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -7.039 25.733 -7.822 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -6.359 25.262 -9.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.097 24.449 -7.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -4.164 25.433 -8.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -4.749 26.049 -7.004 1.00 0.00 H new ATOM 951 N GLY A 61 -7.953 28.123 -20.314 1.00 0.00 N ATOM 952 CA GLY A 61 -7.898 27.527 -21.644 1.00 0.00 C ATOM 953 C GLY A 61 -6.460 27.211 -22.051 1.00 0.00 C ATOM 954 O GLY A 61 -6.234 26.310 -22.865 1.00 0.00 O ATOM 0 HA2 GLY A 61 -8.492 26.613 -21.660 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -8.342 28.209 -22.369 1.00 0.00 H new ATOM 958 N THR A 62 -5.489 27.930 -21.476 1.00 0.00 N ATOM 959 CA THR A 62 -4.083 27.598 -21.605 1.00 0.00 C ATOM 960 C THR A 62 -3.575 27.015 -20.285 1.00 0.00 C ATOM 961 O THR A 62 -4.260 27.094 -19.265 1.00 0.00 O ATOM 962 CB THR A 62 -3.274 28.825 -22.052 1.00 0.00 C ATOM 963 OG1 THR A 62 -3.125 29.747 -20.991 1.00 0.00 O ATOM 964 CG2 THR A 62 -3.902 29.547 -23.249 1.00 0.00 C ATOM 0 H THR A 62 -5.666 28.759 -20.909 1.00 0.00 H new ATOM 0 HA THR A 62 -3.953 26.841 -22.379 1.00 0.00 H new ATOM 0 HB THR A 62 -2.299 28.444 -22.358 1.00 0.00 H new ATOM 0 HG1 THR A 62 -2.605 30.519 -21.299 1.00 0.00 H new ATOM 0 HG21 THR A 62 -3.287 30.405 -23.520 1.00 0.00 H new ATOM 0 HG22 THR A 62 -3.963 28.863 -24.095 1.00 0.00 H new ATOM 0 HG23 THR A 62 -4.903 29.887 -22.984 1.00 0.00 H new ATOM 972 N ILE A 63 -2.378 26.429 -20.316 1.00 0.00 N ATOM 973 CA ILE A 63 -1.648 25.928 -19.165 1.00 0.00 C ATOM 974 C ILE A 63 -0.310 26.674 -19.130 1.00 0.00 C ATOM 975 O ILE A 63 0.510 26.525 -20.037 1.00 0.00 O ATOM 976 CB ILE A 63 -1.457 24.403 -19.294 1.00 0.00 C ATOM 977 CG1 ILE A 63 -2.776 23.639 -19.512 1.00 0.00 C ATOM 978 CG2 ILE A 63 -0.712 23.840 -18.078 1.00 0.00 C ATOM 979 CD1 ILE A 63 -3.776 23.735 -18.355 1.00 0.00 C ATOM 0 H ILE A 63 -1.872 26.287 -21.190 1.00 0.00 H new ATOM 0 HA ILE A 63 -2.188 26.099 -18.234 1.00 0.00 H new ATOM 0 HB ILE A 63 -0.855 24.250 -20.190 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.252 24.016 -20.417 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -2.546 22.588 -19.688 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -0.590 22.763 -18.193 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.268 24.310 -18.002 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -1.284 24.046 -17.173 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -4.673 23.166 -18.601 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -3.325 23.329 -17.450 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -4.043 24.779 -18.190 1.00 0.00 H new ATOM 991 N ASP A 64 -0.100 27.501 -18.105 1.00 0.00 N ATOM 992 CA ASP A 64 1.148 28.215 -17.872 1.00 0.00 C ATOM 993 C ASP A 64 2.239 27.246 -17.412 1.00 0.00 C ATOM 994 O ASP A 64 1.943 26.168 -16.900 1.00 0.00 O ATOM 995 CB ASP A 64 0.915 29.318 -16.828 1.00 0.00 C ATOM 996 CG ASP A 64 2.209 30.045 -16.478 1.00 0.00 C ATOM 997 OD1 ASP A 64 2.626 30.888 -17.301 1.00 0.00 O ATOM 998 OD2 ASP A 64 2.795 29.692 -15.432 1.00 0.00 O ATOM 0 H ASP A 64 -0.811 27.695 -17.400 1.00 0.00 H new ATOM 0 HA ASP A 64 1.483 28.675 -18.802 1.00 0.00 H new ATOM 0 HB2 ASP A 64 0.187 30.034 -17.211 1.00 0.00 H new ATOM 0 HB3 ASP A 64 0.488 28.881 -15.926 1.00 0.00 H new ATOM 1003 N PHE A 65 3.506 27.646 -17.566 1.00 0.00 N ATOM 1004 CA PHE A 65 4.651 26.855 -17.137 1.00 0.00 C ATOM 1005 C PHE A 65 4.517 26.392 -15.685 1.00 0.00 C ATOM 1006 O PHE A 65 4.775 25.231 -15.396 1.00 0.00 O ATOM 1007 CB PHE A 65 5.951 27.635 -17.354 1.00 0.00 C ATOM 1008 CG PHE A 65 7.197 26.871 -16.943 1.00 0.00 C ATOM 1009 CD1 PHE A 65 7.475 25.618 -17.521 1.00 0.00 C ATOM 1010 CD2 PHE A 65 8.051 27.382 -15.946 1.00 0.00 C ATOM 1011 CE1 PHE A 65 8.592 24.878 -17.097 1.00 0.00 C ATOM 1012 CE2 PHE A 65 9.178 26.648 -15.537 1.00 0.00 C ATOM 1013 CZ PHE A 65 9.448 25.394 -16.111 1.00 0.00 C ATOM 0 H PHE A 65 3.761 28.535 -17.996 1.00 0.00 H new ATOM 0 HA PHE A 65 4.681 25.956 -17.752 1.00 0.00 H new ATOM 0 HB2 PHE A 65 6.031 27.904 -18.407 1.00 0.00 H new ATOM 0 HB3 PHE A 65 5.904 28.566 -16.790 1.00 0.00 H new ATOM 0 HD1 PHE A 65 6.829 25.225 -18.292 1.00 0.00 H new ATOM 0 HD2 PHE A 65 7.839 28.340 -15.495 1.00 0.00 H new ATOM 0 HE1 PHE A 65 8.793 23.910 -17.531 1.00 0.00 H new ATOM 0 HE2 PHE A 65 9.837 27.048 -14.781 1.00 0.00 H new ATOM 0 HZ PHE A 65 10.312 24.829 -15.794 1.00 0.00 H new ATOM 1023 N GLU A 66 4.087 27.271 -14.775 1.00 0.00 N ATOM 1024 CA GLU A 66 3.898 26.899 -13.379 1.00 0.00 C ATOM 1025 C GLU A 66 2.868 25.769 -13.253 1.00 0.00 C ATOM 1026 O GLU A 66 3.117 24.770 -12.580 1.00 0.00 O ATOM 1027 CB GLU A 66 3.496 28.129 -12.555 1.00 0.00 C ATOM 1028 CG GLU A 66 4.603 29.193 -12.561 1.00 0.00 C ATOM 1029 CD GLU A 66 4.240 30.383 -11.677 1.00 0.00 C ATOM 1030 OE1 GLU A 66 3.396 31.187 -12.128 1.00 0.00 O ATOM 1031 OE2 GLU A 66 4.808 30.461 -10.567 1.00 0.00 O ATOM 0 H GLU A 66 3.865 28.244 -14.985 1.00 0.00 H new ATOM 0 HA GLU A 66 4.841 26.523 -12.982 1.00 0.00 H new ATOM 0 HB2 GLU A 66 2.577 28.555 -12.959 1.00 0.00 H new ATOM 0 HB3 GLU A 66 3.284 27.828 -11.529 1.00 0.00 H new ATOM 0 HG2 GLU A 66 5.536 28.751 -12.212 1.00 0.00 H new ATOM 0 HG3 GLU A 66 4.774 29.535 -13.582 1.00 0.00 H new ATOM 1038 N GLU A 67 1.715 25.914 -13.911 1.00 0.00 N ATOM 1039 CA GLU A 67 0.661 24.905 -13.893 1.00 0.00 C ATOM 1040 C GLU A 67 1.193 23.581 -14.466 1.00 0.00 C ATOM 1041 O GLU A 67 1.019 22.519 -13.868 1.00 0.00 O ATOM 1042 CB GLU A 67 -0.564 25.416 -14.671 1.00 0.00 C ATOM 1043 CG GLU A 67 -1.225 26.647 -14.023 1.00 0.00 C ATOM 1044 CD GLU A 67 -2.322 27.240 -14.909 1.00 0.00 C ATOM 1045 OE1 GLU A 67 -1.978 27.620 -16.047 1.00 0.00 O ATOM 1046 OE2 GLU A 67 -3.481 27.323 -14.449 1.00 0.00 O ATOM 0 H GLU A 67 1.489 26.736 -14.471 1.00 0.00 H new ATOM 0 HA GLU A 67 0.347 24.718 -12.866 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -0.262 25.667 -15.688 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -1.299 24.614 -14.746 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -1.650 26.366 -13.059 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -0.467 27.405 -13.828 1.00 0.00 H new ATOM 1053 N PHE A 68 1.871 23.653 -15.614 1.00 0.00 N ATOM 1054 CA PHE A 68 2.475 22.499 -16.273 1.00 0.00 C ATOM 1055 C PHE A 68 3.453 21.793 -15.327 1.00 0.00 C ATOM 1056 O PHE A 68 3.387 20.582 -15.124 1.00 0.00 O ATOM 1057 CB PHE A 68 3.175 22.971 -17.554 1.00 0.00 C ATOM 1058 CG PHE A 68 3.700 21.861 -18.442 1.00 0.00 C ATOM 1059 CD1 PHE A 68 2.801 21.107 -19.220 1.00 0.00 C ATOM 1060 CD2 PHE A 68 5.086 21.683 -18.609 1.00 0.00 C ATOM 1061 CE1 PHE A 68 3.287 20.184 -20.164 1.00 0.00 C ATOM 1062 CE2 PHE A 68 5.568 20.788 -19.579 1.00 0.00 C ATOM 1063 CZ PHE A 68 4.672 20.034 -20.349 1.00 0.00 C ATOM 0 H PHE A 68 2.016 24.528 -16.117 1.00 0.00 H new ATOM 0 HA PHE A 68 1.703 21.776 -16.538 1.00 0.00 H new ATOM 0 HB2 PHE A 68 2.476 23.577 -18.130 1.00 0.00 H new ATOM 0 HB3 PHE A 68 4.007 23.619 -17.278 1.00 0.00 H new ATOM 0 HD1 PHE A 68 1.737 21.237 -19.092 1.00 0.00 H new ATOM 0 HD2 PHE A 68 5.779 22.235 -17.991 1.00 0.00 H new ATOM 0 HE1 PHE A 68 2.597 19.591 -20.746 1.00 0.00 H new ATOM 0 HE2 PHE A 68 6.632 20.681 -19.732 1.00 0.00 H new ATOM 0 HZ PHE A 68 5.046 19.337 -21.085 1.00 0.00 H new ATOM 1073 N LEU A 69 4.359 22.560 -14.726 1.00 0.00 N ATOM 1074 CA LEU A 69 5.325 22.054 -13.768 1.00 0.00 C ATOM 1075 C LEU A 69 4.598 21.403 -12.591 1.00 0.00 C ATOM 1076 O LEU A 69 4.977 20.316 -12.163 1.00 0.00 O ATOM 1077 CB LEU A 69 6.271 23.189 -13.350 1.00 0.00 C ATOM 1078 CG LEU A 69 7.440 22.712 -12.474 1.00 0.00 C ATOM 1079 CD1 LEU A 69 8.653 23.619 -12.707 1.00 0.00 C ATOM 1080 CD2 LEU A 69 7.087 22.738 -10.981 1.00 0.00 C ATOM 0 H LEU A 69 4.440 23.562 -14.896 1.00 0.00 H new ATOM 0 HA LEU A 69 5.942 21.276 -14.217 1.00 0.00 H new ATOM 0 HB2 LEU A 69 6.668 23.670 -14.244 1.00 0.00 H new ATOM 0 HB3 LEU A 69 5.703 23.945 -12.807 1.00 0.00 H new ATOM 0 HG LEU A 69 7.663 21.683 -12.755 1.00 0.00 H new ATOM 0 HD11 LEU A 69 9.484 23.282 -12.086 1.00 0.00 H new ATOM 0 HD12 LEU A 69 8.943 23.576 -13.757 1.00 0.00 H new ATOM 0 HD13 LEU A 69 8.396 24.645 -12.444 1.00 0.00 H new ATOM 0 HD21 LEU A 69 7.942 22.393 -10.399 1.00 0.00 H new ATOM 0 HD22 LEU A 69 6.833 23.756 -10.685 1.00 0.00 H new ATOM 0 HD23 LEU A 69 6.235 22.083 -10.797 1.00 0.00 H new ATOM 1092 N THR A 70 3.544 22.038 -12.071 1.00 0.00 N ATOM 1093 CA THR A 70 2.745 21.466 -10.993 1.00 0.00 C ATOM 1094 C THR A 70 2.197 20.097 -11.409 1.00 0.00 C ATOM 1095 O THR A 70 2.358 19.122 -10.674 1.00 0.00 O ATOM 1096 CB THR A 70 1.631 22.435 -10.563 1.00 0.00 C ATOM 1097 OG1 THR A 70 2.194 23.683 -10.213 1.00 0.00 O ATOM 1098 CG2 THR A 70 0.876 21.911 -9.337 1.00 0.00 C ATOM 0 H THR A 70 3.226 22.955 -12.385 1.00 0.00 H new ATOM 0 HA THR A 70 3.382 21.313 -10.122 1.00 0.00 H new ATOM 0 HB THR A 70 0.943 22.532 -11.402 1.00 0.00 H new ATOM 0 HG1 THR A 70 2.501 24.142 -11.023 1.00 0.00 H new ATOM 0 HG21 THR A 70 0.096 22.620 -9.060 1.00 0.00 H new ATOM 0 HG22 THR A 70 0.424 20.948 -9.572 1.00 0.00 H new ATOM 0 HG23 THR A 70 1.571 21.792 -8.505 1.00 0.00 H new ATOM 1106 N MET A 71 1.584 20.006 -12.595 1.00 0.00 N ATOM 1107 CA MET A 71 1.128 18.732 -13.138 1.00 0.00 C ATOM 1108 C MET A 71 2.274 17.718 -13.138 1.00 0.00 C ATOM 1109 O MET A 71 2.116 16.602 -12.644 1.00 0.00 O ATOM 1110 CB MET A 71 0.559 18.924 -14.551 1.00 0.00 C ATOM 1111 CG MET A 71 -0.014 17.621 -15.128 1.00 0.00 C ATOM 1112 SD MET A 71 -0.699 17.741 -16.803 1.00 0.00 S ATOM 1113 CE MET A 71 0.781 18.140 -17.762 1.00 0.00 C ATOM 0 H MET A 71 1.394 20.808 -13.196 1.00 0.00 H new ATOM 0 HA MET A 71 0.330 18.344 -12.505 1.00 0.00 H new ATOM 0 HB2 MET A 71 -0.223 19.683 -14.526 1.00 0.00 H new ATOM 0 HB3 MET A 71 1.344 19.297 -15.209 1.00 0.00 H new ATOM 0 HG2 MET A 71 0.774 16.868 -15.130 1.00 0.00 H new ATOM 0 HG3 MET A 71 -0.796 17.262 -14.460 1.00 0.00 H new ATOM 0 HE1 MET A 71 0.555 18.070 -18.826 1.00 0.00 H new ATOM 0 HE2 MET A 71 1.105 19.153 -17.526 1.00 0.00 H new ATOM 0 HE3 MET A 71 1.576 17.437 -17.513 1.00 0.00 H new ATOM 1123 N MET A 72 3.429 18.103 -13.688 1.00 0.00 N ATOM 1124 CA MET A 72 4.566 17.199 -13.768 1.00 0.00 C ATOM 1125 C MET A 72 4.985 16.744 -12.370 1.00 0.00 C ATOM 1126 O MET A 72 5.245 15.565 -12.168 1.00 0.00 O ATOM 1127 CB MET A 72 5.725 17.855 -14.525 1.00 0.00 C ATOM 1128 CG MET A 72 5.420 17.994 -16.021 1.00 0.00 C ATOM 1129 SD MET A 72 5.375 16.436 -16.943 1.00 0.00 S ATOM 1130 CE MET A 72 5.059 17.072 -18.602 1.00 0.00 C ATOM 0 H MET A 72 3.595 19.030 -14.081 1.00 0.00 H new ATOM 0 HA MET A 72 4.272 16.312 -14.329 1.00 0.00 H new ATOM 0 HB2 MET A 72 5.925 18.839 -14.102 1.00 0.00 H new ATOM 0 HB3 MET A 72 6.629 17.261 -14.392 1.00 0.00 H new ATOM 0 HG2 MET A 72 4.458 18.494 -16.135 1.00 0.00 H new ATOM 0 HG3 MET A 72 6.172 18.643 -16.471 1.00 0.00 H new ATOM 0 HE1 MET A 72 5.000 16.241 -19.305 1.00 0.00 H new ATOM 0 HE2 MET A 72 4.117 17.620 -18.608 1.00 0.00 H new ATOM 0 HE3 MET A 72 5.869 17.740 -18.896 1.00 0.00 H new