USER MOD reduce.3.24.130724 H: found=0, std=0, add=502, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 505 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 41 THR OG1 : rot 150:sc= -0.319 USER MOD Set 1.2: A 50 LYS NZ :NH3+ 174:sc= 1.06 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -163:sc= -0.0816 (180deg=-0.378) USER MOD Single : A 12 GLN : amide:sc= -1.33 K(o=-1.3,f=-4.6!) USER MOD Single : A 25 ASN : amide:sc= -9.79! C(o=-9.8!,f=-20!) USER MOD Single : A 26 SER OG : rot -10:sc= 0.224 USER MOD Single : A 31 MET CE :methyl -166:sc= -1.87 (180deg=-2.29!) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 CYS SG : rot -164:sc= -1.33 USER MOD Single : A 43 LYS NZ :NH3+ -161:sc= 0.175 (180deg=0.00123) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -1.92 K(o=-1.9,f=-2.6!) USER MOD Single : A 59 THR OG1 : rot 4:sc= 0.797 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 97:sc= 1.13 USER MOD Single : A 77 ASN : amide:sc= -3.88 K(o=-3.9,f=-1.8) USER MOD Single : A 78 LYS NZ :NH3+ -125:sc= -1.54 (180deg=-4.26!) USER MOD ----------------------------------------------------------------- ATOM 102 N VAL A 5 -11.144 1.595 -8.342 1.00 0.00 N ATOM 103 CA VAL A 5 -9.701 1.389 -8.389 1.00 0.00 C ATOM 104 C VAL A 5 -9.173 0.762 -7.108 1.00 0.00 C ATOM 105 O VAL A 5 -8.001 0.452 -7.028 1.00 0.00 O ATOM 106 CB VAL A 5 -8.926 2.698 -8.654 1.00 0.00 C ATOM 107 CG1 VAL A 5 -8.710 3.474 -7.365 1.00 0.00 C ATOM 108 CG2 VAL A 5 -7.592 2.450 -9.336 1.00 0.00 C ATOM 0 HA VAL A 5 -9.535 0.706 -9.222 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.541 3.291 -9.331 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.162 4.391 -7.580 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.675 3.723 -6.924 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.138 2.865 -6.665 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -7.085 3.401 -9.501 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.973 1.814 -8.704 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.759 1.957 -10.294 1.00 0.00 H new ATOM 118 N LYS A 6 -10.008 0.588 -6.088 1.00 0.00 N ATOM 119 CA LYS A 6 -9.516 0.011 -4.840 1.00 0.00 C ATOM 120 C LYS A 6 -8.642 -1.194 -5.159 1.00 0.00 C ATOM 121 O LYS A 6 -7.525 -1.319 -4.656 1.00 0.00 O ATOM 122 CB LYS A 6 -10.685 -0.401 -3.942 1.00 0.00 C ATOM 123 CG LYS A 6 -10.265 -1.158 -2.692 1.00 0.00 C ATOM 124 CD LYS A 6 -11.473 -1.601 -1.884 1.00 0.00 C ATOM 125 CE LYS A 6 -11.067 -2.452 -0.692 1.00 0.00 C ATOM 126 NZ LYS A 6 -10.353 -3.690 -1.111 1.00 0.00 N ATOM 0 H LYS A 6 -10.999 0.829 -6.096 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.927 0.756 -4.306 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -11.235 0.492 -3.646 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -11.371 -1.022 -4.518 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.673 -2.029 -2.973 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.626 -0.524 -2.077 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.020 -0.725 -1.537 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -12.151 -2.168 -2.523 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.425 -1.869 -0.031 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.954 -2.721 -0.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.347 -4.371 -0.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.838 -4.110 -1.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.374 -3.455 -1.372 1.00 0.00 H new ATOM 140 N GLU A 7 -9.136 -2.046 -6.042 1.00 0.00 N ATOM 141 CA GLU A 7 -8.383 -3.210 -6.481 1.00 0.00 C ATOM 142 C GLU A 7 -7.309 -2.812 -7.499 1.00 0.00 C ATOM 143 O GLU A 7 -6.252 -3.433 -7.566 1.00 0.00 O ATOM 144 CB GLU A 7 -9.319 -4.259 -7.083 1.00 0.00 C ATOM 145 CG GLU A 7 -10.378 -4.758 -6.113 1.00 0.00 C ATOM 146 CD GLU A 7 -11.293 -5.795 -6.731 1.00 0.00 C ATOM 147 OE1 GLU A 7 -10.786 -6.852 -7.163 1.00 0.00 O ATOM 148 OE2 GLU A 7 -12.517 -5.552 -6.784 1.00 0.00 O ATOM 0 H GLU A 7 -10.057 -1.953 -6.470 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.889 -3.641 -5.610 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -9.811 -3.835 -7.958 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -8.727 -5.106 -7.429 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -9.890 -5.185 -5.237 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -10.974 -3.914 -5.766 1.00 0.00 H new ATOM 155 N ASP A 8 -7.601 -1.788 -8.311 1.00 0.00 N ATOM 156 CA ASP A 8 -6.664 -1.331 -9.344 1.00 0.00 C ATOM 157 C ASP A 8 -5.370 -0.758 -8.750 1.00 0.00 C ATOM 158 O ASP A 8 -4.273 -1.191 -9.106 1.00 0.00 O ATOM 159 CB ASP A 8 -7.340 -0.320 -10.257 1.00 0.00 C ATOM 160 CG ASP A 8 -8.210 -0.981 -11.308 1.00 0.00 C ATOM 161 OD1 ASP A 8 -9.161 -1.696 -10.927 1.00 0.00 O ATOM 162 OD2 ASP A 8 -7.941 -0.782 -12.511 1.00 0.00 O ATOM 0 H ASP A 8 -8.474 -1.263 -8.273 1.00 0.00 H new ATOM 0 HA ASP A 8 -6.376 -2.202 -9.932 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.950 0.356 -9.658 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -6.580 0.287 -10.748 1.00 0.00 H new ATOM 167 N ILE A 9 -5.501 0.183 -7.822 1.00 0.00 N ATOM 168 CA ILE A 9 -4.353 0.775 -7.155 1.00 0.00 C ATOM 169 C ILE A 9 -3.662 -0.292 -6.324 1.00 0.00 C ATOM 170 O ILE A 9 -2.445 -0.452 -6.386 1.00 0.00 O ATOM 171 CB ILE A 9 -4.769 1.971 -6.260 1.00 0.00 C ATOM 172 CG1 ILE A 9 -5.070 3.198 -7.121 1.00 0.00 C ATOM 173 CG2 ILE A 9 -3.689 2.294 -5.235 1.00 0.00 C ATOM 174 CD1 ILE A 9 -5.514 4.404 -6.324 1.00 0.00 C ATOM 0 H ILE A 9 -6.400 0.553 -7.514 1.00 0.00 H new ATOM 0 HA ILE A 9 -3.668 1.159 -7.911 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.672 1.689 -5.719 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.179 3.458 -7.692 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.847 2.944 -7.842 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.009 3.137 -4.622 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.520 1.426 -4.598 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.764 2.551 -5.750 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.710 5.236 -7.001 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.424 4.162 -5.774 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.729 4.685 -5.622 1.00 0.00 H new ATOM 186 N ARG A 10 -4.462 -1.051 -5.577 1.00 0.00 N ATOM 187 CA ARG A 10 -3.934 -2.139 -4.767 1.00 0.00 C ATOM 188 C ARG A 10 -3.154 -3.081 -5.668 1.00 0.00 C ATOM 189 O ARG A 10 -2.173 -3.695 -5.251 1.00 0.00 O ATOM 190 CB ARG A 10 -5.074 -2.901 -4.083 1.00 0.00 C ATOM 191 CG ARG A 10 -4.618 -3.788 -2.936 1.00 0.00 C ATOM 192 CD ARG A 10 -5.781 -4.564 -2.336 1.00 0.00 C ATOM 193 NE ARG A 10 -6.436 -5.424 -3.321 1.00 0.00 N ATOM 194 CZ ARG A 10 -5.856 -6.478 -3.891 1.00 0.00 C ATOM 195 NH1 ARG A 10 -4.627 -6.839 -3.544 1.00 0.00 N ATOM 196 NH2 ARG A 10 -6.514 -7.184 -4.801 1.00 0.00 N ATOM 0 H ARG A 10 -5.473 -0.931 -5.518 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.282 -1.732 -3.994 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.804 -2.184 -3.707 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -5.584 -3.516 -4.825 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.860 -4.485 -3.293 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.151 -3.176 -2.165 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.420 -5.173 -1.507 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -6.509 -3.865 -1.925 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.395 -5.203 -3.587 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.120 -6.308 -2.836 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.189 -7.648 -3.985 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.463 -6.919 -5.063 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.071 -7.992 -5.238 1.00 0.00 H new ATOM 210 N GLY A 11 -3.586 -3.158 -6.925 1.00 0.00 N ATOM 211 CA GLY A 11 -2.897 -3.995 -7.884 1.00 0.00 C ATOM 212 C GLY A 11 -1.504 -3.467 -8.106 1.00 0.00 C ATOM 213 O GLY A 11 -0.536 -4.223 -8.182 1.00 0.00 O ATOM 0 H GLY A 11 -4.396 -2.658 -7.291 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.854 -5.022 -7.521 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.445 -4.013 -8.826 1.00 0.00 H new ATOM 217 N GLN A 12 -1.417 -2.145 -8.172 1.00 0.00 N ATOM 218 CA GLN A 12 -0.150 -1.461 -8.342 1.00 0.00 C ATOM 219 C GLN A 12 0.693 -1.620 -7.081 1.00 0.00 C ATOM 220 O GLN A 12 1.920 -1.653 -7.143 1.00 0.00 O ATOM 221 CB GLN A 12 -0.386 0.024 -8.623 1.00 0.00 C ATOM 222 CG GLN A 12 -1.284 0.287 -9.821 1.00 0.00 C ATOM 223 CD GLN A 12 -1.474 1.766 -10.099 1.00 0.00 C ATOM 224 OE1 GLN A 12 -2.009 2.501 -9.270 1.00 0.00 O ATOM 225 NE2 GLN A 12 -1.035 2.210 -11.270 1.00 0.00 N ATOM 0 H GLN A 12 -2.222 -1.522 -8.109 1.00 0.00 H new ATOM 0 HA GLN A 12 0.379 -1.900 -9.188 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.829 0.485 -7.740 1.00 0.00 H new ATOM 0 HB3 GLN A 12 0.576 0.510 -8.788 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.856 -0.192 -10.702 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.257 -0.174 -9.648 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -0.597 1.565 -11.928 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.135 3.196 -11.512 1.00 0.00 H new ATOM 234 N ILE A 13 0.014 -1.714 -5.936 1.00 0.00 N ATOM 235 CA ILE A 13 0.681 -1.863 -4.647 1.00 0.00 C ATOM 236 C ILE A 13 1.296 -3.249 -4.502 1.00 0.00 C ATOM 237 O ILE A 13 2.441 -3.386 -4.080 1.00 0.00 O ATOM 238 CB ILE A 13 -0.293 -1.610 -3.478 1.00 0.00 C ATOM 239 CG1 ILE A 13 -0.872 -0.197 -3.565 1.00 0.00 C ATOM 240 CG2 ILE A 13 0.405 -1.818 -2.139 1.00 0.00 C ATOM 241 CD1 ILE A 13 -1.861 0.121 -2.464 1.00 0.00 C ATOM 0 H ILE A 13 -1.004 -1.689 -5.879 1.00 0.00 H new ATOM 0 HA ILE A 13 1.475 -1.117 -4.612 1.00 0.00 H new ATOM 0 HB ILE A 13 -1.111 -2.327 -3.551 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -0.056 0.524 -3.528 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -1.363 -0.073 -4.530 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -0.300 -1.634 -1.329 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.772 -2.842 -2.075 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.243 -1.126 -2.054 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -2.230 1.139 -2.589 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.697 -0.577 -2.513 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.369 0.030 -1.496 1.00 0.00 H new ATOM 253 N ILE A 14 0.531 -4.277 -4.858 1.00 0.00 N ATOM 254 CA ILE A 14 1.016 -5.648 -4.769 1.00 0.00 C ATOM 255 C ILE A 14 2.283 -5.822 -5.601 1.00 0.00 C ATOM 256 O ILE A 14 3.311 -6.272 -5.094 1.00 0.00 O ATOM 257 CB ILE A 14 -0.070 -6.651 -5.222 1.00 0.00 C ATOM 258 CG1 ILE A 14 -1.094 -6.857 -4.103 1.00 0.00 C ATOM 259 CG2 ILE A 14 0.543 -7.986 -5.633 1.00 0.00 C ATOM 260 CD1 ILE A 14 -0.489 -7.392 -2.825 1.00 0.00 C ATOM 0 H ILE A 14 -0.422 -4.186 -5.209 1.00 0.00 H new ATOM 0 HA ILE A 14 1.254 -5.855 -3.726 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.573 -6.234 -6.094 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.587 -5.908 -3.893 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.864 -7.547 -4.448 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.247 -8.668 -5.946 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.236 -7.829 -6.460 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.079 -8.416 -4.787 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.271 -7.514 -2.075 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -0.020 -8.356 -3.020 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.261 -6.692 -2.457 1.00 0.00 H new ATOM 272 N GLY A 15 2.215 -5.436 -6.870 1.00 0.00 N ATOM 273 CA GLY A 15 3.378 -5.533 -7.729 1.00 0.00 C ATOM 274 C GLY A 15 4.480 -4.610 -7.254 1.00 0.00 C ATOM 275 O GLY A 15 5.663 -4.942 -7.322 1.00 0.00 O ATOM 0 H GLY A 15 1.379 -5.059 -7.317 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.740 -6.561 -7.743 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.101 -5.279 -8.752 1.00 0.00 H new ATOM 279 N ALA A 16 4.072 -3.446 -6.761 1.00 0.00 N ATOM 280 CA ALA A 16 4.998 -2.445 -6.250 1.00 0.00 C ATOM 281 C ALA A 16 5.772 -2.976 -5.046 1.00 0.00 C ATOM 282 O ALA A 16 6.909 -2.579 -4.801 1.00 0.00 O ATOM 283 CB ALA A 16 4.231 -1.184 -5.870 1.00 0.00 C ATOM 0 H ALA A 16 3.091 -3.171 -6.705 1.00 0.00 H new ATOM 0 HA ALA A 16 5.718 -2.208 -7.033 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.926 -0.437 -5.488 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.721 -0.790 -6.749 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.496 -1.423 -5.101 1.00 0.00 H new ATOM 289 N LEU A 17 5.141 -3.874 -4.301 1.00 0.00 N ATOM 290 CA LEU A 17 5.744 -4.468 -3.119 1.00 0.00 C ATOM 291 C LEU A 17 6.679 -5.601 -3.506 1.00 0.00 C ATOM 292 O LEU A 17 7.658 -5.882 -2.815 1.00 0.00 O ATOM 293 CB LEU A 17 4.648 -4.981 -2.185 1.00 0.00 C ATOM 294 CG LEU A 17 3.868 -3.891 -1.440 1.00 0.00 C ATOM 295 CD1 LEU A 17 2.582 -4.452 -0.850 1.00 0.00 C ATOM 296 CD2 LEU A 17 4.732 -3.276 -0.345 1.00 0.00 C ATOM 0 H LEU A 17 4.199 -4.210 -4.500 1.00 0.00 H new ATOM 0 HA LEU A 17 6.328 -3.707 -2.602 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.945 -5.576 -2.767 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.100 -5.649 -1.452 1.00 0.00 H new ATOM 0 HG LEU A 17 3.602 -3.112 -2.155 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.046 -3.660 -0.327 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.956 -4.846 -1.651 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.822 -5.252 -0.150 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.165 -2.504 0.175 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.026 -4.050 0.364 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.623 -2.834 -0.790 1.00 0.00 H new ATOM 308 N ALA A 18 6.366 -6.247 -4.621 1.00 0.00 N ATOM 309 CA ALA A 18 7.177 -7.355 -5.111 1.00 0.00 C ATOM 310 C ALA A 18 8.629 -6.924 -5.303 1.00 0.00 C ATOM 311 O ALA A 18 8.903 -5.887 -5.908 1.00 0.00 O ATOM 312 CB ALA A 18 6.605 -7.890 -6.415 1.00 0.00 C ATOM 0 H ALA A 18 5.558 -6.024 -5.203 1.00 0.00 H new ATOM 0 HA ALA A 18 7.155 -8.150 -4.366 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.220 -8.717 -6.770 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.586 -8.241 -6.249 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.598 -7.096 -7.162 1.00 0.00 H new ATOM 318 N GLY A 19 9.556 -7.723 -4.783 1.00 0.00 N ATOM 319 CA GLY A 19 10.966 -7.399 -4.910 1.00 0.00 C ATOM 320 C GLY A 19 11.628 -7.127 -3.571 1.00 0.00 C ATOM 321 O GLY A 19 12.800 -7.449 -3.376 1.00 0.00 O ATOM 0 H GLY A 19 9.357 -8.586 -4.278 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.481 -8.223 -5.404 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.077 -6.524 -5.550 1.00 0.00 H new ATOM 325 N ALA A 20 10.879 -6.526 -2.650 1.00 0.00 N ATOM 326 CA ALA A 20 11.400 -6.201 -1.323 1.00 0.00 C ATOM 327 C ALA A 20 12.056 -7.407 -0.669 1.00 0.00 C ATOM 328 O ALA A 20 12.082 -8.497 -1.239 1.00 0.00 O ATOM 329 CB ALA A 20 10.278 -5.689 -0.433 1.00 0.00 C ATOM 0 H ALA A 20 9.907 -6.253 -2.798 1.00 0.00 H new ATOM 0 HA ALA A 20 12.157 -5.426 -1.446 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.676 -5.450 0.553 1.00 0.00 H new ATOM 0 HB2 ALA A 20 9.842 -4.793 -0.876 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.510 -6.457 -0.338 1.00 0.00 H new ATOM 335 N ASP A 21 12.554 -7.204 0.548 1.00 0.00 N ATOM 336 CA ASP A 21 13.173 -8.276 1.316 1.00 0.00 C ATOM 337 C ASP A 21 12.134 -9.381 1.513 1.00 0.00 C ATOM 338 O ASP A 21 11.595 -9.891 0.531 1.00 0.00 O ATOM 339 CB ASP A 21 13.678 -7.718 2.649 1.00 0.00 C ATOM 340 CG ASP A 21 14.911 -6.850 2.483 1.00 0.00 C ATOM 341 OD1 ASP A 21 15.372 -6.683 1.335 1.00 0.00 O ATOM 342 OD2 ASP A 21 15.416 -6.336 3.504 1.00 0.00 O ATOM 0 H ASP A 21 12.540 -6.302 1.024 1.00 0.00 H new ATOM 0 HA ASP A 21 14.032 -8.695 0.792 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.886 -7.134 3.118 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.907 -8.544 3.322 1.00 0.00 H new ATOM 347 N PHE A 22 11.789 -9.725 2.754 1.00 0.00 N ATOM 348 CA PHE A 22 10.748 -10.722 2.953 1.00 0.00 C ATOM 349 C PHE A 22 9.491 -10.171 2.299 1.00 0.00 C ATOM 350 O PHE A 22 9.518 -9.055 1.779 1.00 0.00 O ATOM 351 CB PHE A 22 10.535 -11.039 4.454 1.00 0.00 C ATOM 352 CG PHE A 22 9.726 -10.025 5.239 1.00 0.00 C ATOM 353 CD1 PHE A 22 8.474 -9.600 4.808 1.00 0.00 C ATOM 354 CD2 PHE A 22 10.222 -9.507 6.424 1.00 0.00 C ATOM 355 CE1 PHE A 22 7.744 -8.682 5.527 1.00 0.00 C ATOM 356 CE2 PHE A 22 9.492 -8.588 7.152 1.00 0.00 C ATOM 357 CZ PHE A 22 8.256 -8.173 6.699 1.00 0.00 C ATOM 0 H PHE A 22 12.200 -9.342 3.606 1.00 0.00 H new ATOM 0 HA PHE A 22 11.029 -11.673 2.499 1.00 0.00 H new ATOM 0 HB2 PHE A 22 10.042 -12.008 4.534 1.00 0.00 H new ATOM 0 HB3 PHE A 22 11.512 -11.139 4.926 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.067 -9.999 3.891 1.00 0.00 H new ATOM 0 HD2 PHE A 22 11.190 -9.825 6.782 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.775 -8.362 5.174 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.888 -8.194 8.076 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.690 -7.448 7.265 1.00 0.00 H new ATOM 367 N PRO A 23 8.371 -10.895 2.301 1.00 0.00 N ATOM 368 CA PRO A 23 7.155 -10.380 1.690 1.00 0.00 C ATOM 369 C PRO A 23 6.608 -9.145 2.421 1.00 0.00 C ATOM 370 O PRO A 23 5.514 -9.199 2.978 1.00 0.00 O ATOM 371 CB PRO A 23 6.181 -11.556 1.778 1.00 0.00 C ATOM 372 CG PRO A 23 6.681 -12.380 2.908 1.00 0.00 C ATOM 373 CD PRO A 23 8.179 -12.235 2.887 1.00 0.00 C ATOM 0 HA PRO A 23 7.323 -10.039 0.669 1.00 0.00 H new ATOM 0 HB2 PRO A 23 5.162 -11.213 1.959 1.00 0.00 H new ATOM 0 HB3 PRO A 23 6.165 -12.126 0.849 1.00 0.00 H new ATOM 0 HG2 PRO A 23 6.268 -12.036 3.856 1.00 0.00 H new ATOM 0 HG3 PRO A 23 6.387 -13.423 2.792 1.00 0.00 H new ATOM 0 HD2 PRO A 23 8.606 -12.303 3.888 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.652 -13.011 2.285 1.00 0.00 H new ATOM 381 N ILE A 24 7.377 -8.028 2.382 1.00 0.00 N ATOM 382 CA ILE A 24 6.982 -6.737 2.992 1.00 0.00 C ATOM 383 C ILE A 24 7.749 -6.353 4.271 1.00 0.00 C ATOM 384 O ILE A 24 7.149 -6.166 5.330 1.00 0.00 O ATOM 385 CB ILE A 24 5.469 -6.681 3.261 1.00 0.00 C ATOM 386 CG1 ILE A 24 4.718 -6.888 1.948 1.00 0.00 C ATOM 387 CG2 ILE A 24 5.077 -5.360 3.900 1.00 0.00 C ATOM 388 CD1 ILE A 24 5.193 -5.967 0.855 1.00 0.00 C ATOM 0 H ILE A 24 8.289 -7.999 1.926 1.00 0.00 H new ATOM 0 HA ILE A 24 7.259 -5.997 2.242 1.00 0.00 H new ATOM 0 HB ILE A 24 5.203 -7.474 3.959 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.839 -7.922 1.624 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.653 -6.728 2.114 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.002 -5.347 4.079 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.604 -5.243 4.847 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.343 -4.540 3.233 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.624 -6.159 -0.055 1.00 0.00 H new ATOM 0 HD12 ILE A 24 5.047 -4.932 1.163 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.252 -6.144 0.665 1.00 0.00 H new ATOM 400 N ASN A 25 9.063 -6.197 4.155 1.00 0.00 N ATOM 401 CA ASN A 25 9.911 -5.795 5.289 1.00 0.00 C ATOM 402 C ASN A 25 9.576 -4.396 5.785 1.00 0.00 C ATOM 403 O ASN A 25 10.402 -3.488 5.681 1.00 0.00 O ATOM 404 CB ASN A 25 11.372 -5.814 4.873 1.00 0.00 C ATOM 405 CG ASN A 25 12.031 -7.150 5.119 1.00 0.00 C ATOM 406 OD1 ASN A 25 11.610 -8.171 4.587 1.00 0.00 O ATOM 407 ND2 ASN A 25 13.078 -7.139 5.935 1.00 0.00 N ATOM 0 H ASN A 25 9.574 -6.342 3.284 1.00 0.00 H new ATOM 0 HA ASN A 25 9.725 -6.506 6.094 1.00 0.00 H new ATOM 0 HB2 ASN A 25 11.447 -5.566 3.814 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.911 -5.041 5.421 1.00 0.00 H new ATOM 0 HD21 ASN A 25 13.571 -8.007 6.144 1.00 0.00 H new ATOM 0 HD22 ASN A 25 13.390 -6.262 6.353 1.00 0.00 H new ATOM 414 N SER A 26 8.377 -4.207 6.316 1.00 0.00 N ATOM 415 CA SER A 26 7.980 -2.896 6.800 1.00 0.00 C ATOM 416 C SER A 26 8.087 -1.888 5.668 1.00 0.00 C ATOM 417 O SER A 26 8.822 -2.099 4.704 1.00 0.00 O ATOM 418 CB SER A 26 8.859 -2.455 7.973 1.00 0.00 C ATOM 419 OG SER A 26 10.163 -2.108 7.543 1.00 0.00 O ATOM 0 H SER A 26 7.671 -4.936 6.421 1.00 0.00 H new ATOM 0 HA SER A 26 6.949 -2.951 7.150 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.400 -1.601 8.472 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.919 -3.259 8.707 1.00 0.00 H new ATOM 0 HG SER A 26 10.278 -2.367 6.605 1.00 0.00 H new ATOM 425 N PRO A 27 7.351 -0.786 5.743 1.00 0.00 N ATOM 426 CA PRO A 27 7.382 0.217 4.694 1.00 0.00 C ATOM 427 C PRO A 27 8.795 0.626 4.316 1.00 0.00 C ATOM 428 O PRO A 27 9.063 0.932 3.164 1.00 0.00 O ATOM 429 CB PRO A 27 6.596 1.386 5.284 1.00 0.00 C ATOM 430 CG PRO A 27 5.685 0.760 6.286 1.00 0.00 C ATOM 431 CD PRO A 27 6.419 -0.437 6.828 1.00 0.00 C ATOM 0 HA PRO A 27 6.955 -0.155 3.763 1.00 0.00 H new ATOM 0 HB2 PRO A 27 7.259 2.114 5.752 1.00 0.00 H new ATOM 0 HB3 PRO A 27 6.035 1.915 4.514 1.00 0.00 H new ATOM 0 HG2 PRO A 27 5.442 1.462 7.084 1.00 0.00 H new ATOM 0 HG3 PRO A 27 4.743 0.463 5.824 1.00 0.00 H new ATOM 0 HD2 PRO A 27 6.948 -0.200 7.751 1.00 0.00 H new ATOM 0 HD3 PRO A 27 5.738 -1.258 7.052 1.00 0.00 H new ATOM 439 N GLU A 28 9.708 0.620 5.269 1.00 0.00 N ATOM 440 CA GLU A 28 11.084 0.989 4.971 1.00 0.00 C ATOM 441 C GLU A 28 11.611 0.166 3.794 1.00 0.00 C ATOM 442 O GLU A 28 12.037 0.709 2.770 1.00 0.00 O ATOM 443 CB GLU A 28 11.969 0.755 6.198 1.00 0.00 C ATOM 444 CG GLU A 28 11.483 1.479 7.444 1.00 0.00 C ATOM 445 CD GLU A 28 12.379 1.241 8.645 1.00 0.00 C ATOM 446 OE1 GLU A 28 13.381 0.509 8.502 1.00 0.00 O ATOM 447 OE2 GLU A 28 12.079 1.786 9.729 1.00 0.00 O ATOM 0 H GLU A 28 9.529 0.369 6.241 1.00 0.00 H new ATOM 0 HA GLU A 28 11.110 2.046 4.706 1.00 0.00 H new ATOM 0 HB2 GLU A 28 12.016 -0.314 6.404 1.00 0.00 H new ATOM 0 HB3 GLU A 28 12.984 1.080 5.971 1.00 0.00 H new ATOM 0 HG2 GLU A 28 11.431 2.549 7.241 1.00 0.00 H new ATOM 0 HG3 GLU A 28 10.471 1.149 7.680 1.00 0.00 H new ATOM 454 N GLU A 29 11.575 -1.149 3.951 1.00 0.00 N ATOM 455 CA GLU A 29 12.053 -2.058 2.926 1.00 0.00 C ATOM 456 C GLU A 29 11.089 -2.209 1.764 1.00 0.00 C ATOM 457 O GLU A 29 11.455 -1.970 0.619 1.00 0.00 O ATOM 458 CB GLU A 29 12.230 -3.410 3.534 1.00 0.00 C ATOM 459 CG GLU A 29 12.944 -4.379 2.612 1.00 0.00 C ATOM 460 CD GLU A 29 14.325 -3.896 2.217 1.00 0.00 C ATOM 461 OE1 GLU A 29 15.167 -3.702 3.119 1.00 0.00 O ATOM 462 OE2 GLU A 29 14.566 -3.712 1.004 1.00 0.00 O ATOM 0 H GLU A 29 11.216 -1.611 4.787 1.00 0.00 H new ATOM 0 HA GLU A 29 12.985 -1.641 2.543 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.794 -3.315 4.462 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.253 -3.817 3.795 1.00 0.00 H new ATOM 0 HG2 GLU A 29 13.029 -5.348 3.104 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.345 -4.529 1.714 1.00 0.00 H new ATOM 469 N LEU A 30 9.862 -2.637 2.055 1.00 0.00 N ATOM 470 CA LEU A 30 8.870 -2.842 1.008 1.00 0.00 C ATOM 471 C LEU A 30 8.788 -1.600 0.128 1.00 0.00 C ATOM 472 O LEU A 30 8.806 -1.694 -1.104 1.00 0.00 O ATOM 473 CB LEU A 30 7.508 -3.162 1.633 1.00 0.00 C ATOM 474 CG LEU A 30 6.825 -1.980 2.315 1.00 0.00 C ATOM 475 CD1 LEU A 30 6.060 -1.140 1.305 1.00 0.00 C ATOM 476 CD2 LEU A 30 5.903 -2.448 3.427 1.00 0.00 C ATOM 0 H LEU A 30 9.535 -2.846 2.998 1.00 0.00 H new ATOM 0 HA LEU A 30 9.166 -3.687 0.386 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.848 -3.546 0.855 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.638 -3.960 2.364 1.00 0.00 H new ATOM 0 HG LEU A 30 7.602 -1.358 2.759 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.582 -0.304 1.815 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.750 -0.759 0.552 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.299 -1.754 0.823 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.430 -1.585 3.895 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.136 -3.102 3.012 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.481 -2.994 4.173 1.00 0.00 H new ATOM 488 N MET A 31 8.757 -0.431 0.763 1.00 0.00 N ATOM 489 CA MET A 31 8.738 0.822 0.029 1.00 0.00 C ATOM 490 C MET A 31 10.052 0.956 -0.725 1.00 0.00 C ATOM 491 O MET A 31 10.103 1.542 -1.808 1.00 0.00 O ATOM 492 CB MET A 31 8.557 2.018 0.967 1.00 0.00 C ATOM 493 CG MET A 31 8.116 3.297 0.274 1.00 0.00 C ATOM 494 SD MET A 31 8.282 4.749 1.335 1.00 0.00 S ATOM 495 CE MET A 31 7.379 4.234 2.794 1.00 0.00 C ATOM 0 H MET A 31 8.745 -0.330 1.778 1.00 0.00 H new ATOM 0 HA MET A 31 7.895 0.815 -0.662 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.821 1.759 1.728 1.00 0.00 H new ATOM 0 HB3 MET A 31 9.498 2.205 1.484 1.00 0.00 H new ATOM 0 HG2 MET A 31 8.709 3.441 -0.629 1.00 0.00 H new ATOM 0 HG3 MET A 31 7.077 3.197 -0.040 1.00 0.00 H new ATOM 0 HE1 MET A 31 7.183 5.101 3.425 1.00 0.00 H new ATOM 0 HE2 MET A 31 6.433 3.781 2.496 1.00 0.00 H new ATOM 0 HE3 MET A 31 7.970 3.506 3.350 1.00 0.00 H new ATOM 505 N ALA A 32 11.122 0.390 -0.148 1.00 0.00 N ATOM 506 CA ALA A 32 12.431 0.443 -0.784 1.00 0.00 C ATOM 507 C ALA A 32 12.452 -0.404 -2.054 1.00 0.00 C ATOM 508 O ALA A 32 13.172 -0.102 -3.005 1.00 0.00 O ATOM 509 CB ALA A 32 13.508 -0.023 0.186 1.00 0.00 C ATOM 0 H ALA A 32 11.101 -0.102 0.746 1.00 0.00 H new ATOM 0 HA ALA A 32 12.636 1.477 -1.063 1.00 0.00 H new ATOM 0 HB1 ALA A 32 14.481 0.022 -0.302 1.00 0.00 H new ATOM 0 HB2 ALA A 32 13.512 0.624 1.063 1.00 0.00 H new ATOM 0 HB3 ALA A 32 13.303 -1.049 0.492 1.00 0.00 H new ATOM 515 N ALA A 33 11.666 -1.478 -2.052 1.00 0.00 N ATOM 516 CA ALA A 33 11.595 -2.387 -3.185 1.00 0.00 C ATOM 517 C ALA A 33 10.908 -1.759 -4.388 1.00 0.00 C ATOM 518 O ALA A 33 11.308 -1.996 -5.526 1.00 0.00 O ATOM 519 CB ALA A 33 10.871 -3.655 -2.781 1.00 0.00 C ATOM 0 H ALA A 33 11.066 -1.738 -1.269 1.00 0.00 H new ATOM 0 HA ALA A 33 12.618 -2.620 -3.481 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.821 -4.332 -3.633 1.00 0.00 H new ATOM 0 HB2 ALA A 33 11.410 -4.137 -1.965 1.00 0.00 H new ATOM 0 HB3 ALA A 33 9.861 -3.409 -2.453 1.00 0.00 H new ATOM 525 N LEU A 34 9.857 -0.978 -4.129 1.00 0.00 N ATOM 526 CA LEU A 34 9.087 -0.328 -5.199 1.00 0.00 C ATOM 527 C LEU A 34 9.941 -0.087 -6.454 1.00 0.00 C ATOM 528 O LEU A 34 11.053 0.435 -6.373 1.00 0.00 O ATOM 529 CB LEU A 34 8.470 0.982 -4.696 1.00 0.00 C ATOM 530 CG LEU A 34 7.150 0.816 -3.929 1.00 0.00 C ATOM 531 CD1 LEU A 34 7.300 -0.209 -2.820 1.00 0.00 C ATOM 532 CD2 LEU A 34 6.687 2.143 -3.349 1.00 0.00 C ATOM 0 H LEU A 34 9.517 -0.778 -3.188 1.00 0.00 H new ATOM 0 HA LEU A 34 8.282 -1.005 -5.484 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.190 1.482 -4.049 1.00 0.00 H new ATOM 0 HB3 LEU A 34 8.299 1.638 -5.549 1.00 0.00 H new ATOM 0 HG LEU A 34 6.397 0.464 -4.634 1.00 0.00 H new ATOM 0 HD11 LEU A 34 6.354 -0.312 -2.289 1.00 0.00 H new ATOM 0 HD12 LEU A 34 7.581 -1.171 -3.249 1.00 0.00 H new ATOM 0 HD13 LEU A 34 8.073 0.118 -2.124 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.750 1.998 -2.811 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.444 2.524 -2.664 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.534 2.859 -4.156 1.00 0.00 H new ATOM 544 N PRO A 35 9.428 -0.503 -7.632 1.00 0.00 N ATOM 545 CA PRO A 35 10.133 -0.380 -8.920 1.00 0.00 C ATOM 546 C PRO A 35 10.563 1.044 -9.267 1.00 0.00 C ATOM 547 O PRO A 35 11.536 1.242 -9.996 1.00 0.00 O ATOM 548 CB PRO A 35 9.108 -0.884 -9.949 1.00 0.00 C ATOM 549 CG PRO A 35 7.799 -0.892 -9.234 1.00 0.00 C ATOM 550 CD PRO A 35 8.122 -1.161 -7.798 1.00 0.00 C ATOM 0 HA PRO A 35 11.066 -0.943 -8.896 1.00 0.00 H new ATOM 0 HB2 PRO A 35 9.075 -0.232 -10.822 1.00 0.00 H new ATOM 0 HB3 PRO A 35 9.367 -1.881 -10.305 1.00 0.00 H new ATOM 0 HG2 PRO A 35 7.285 0.063 -9.347 1.00 0.00 H new ATOM 0 HG3 PRO A 35 7.138 -1.659 -9.637 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.370 -0.743 -7.129 1.00 0.00 H new ATOM 0 HD3 PRO A 35 8.177 -2.229 -7.588 1.00 0.00 H new ATOM 605 N THR A 40 7.194 4.652 -5.291 1.00 0.00 N ATOM 606 CA THR A 40 6.240 4.889 -6.372 1.00 0.00 C ATOM 607 C THR A 40 4.861 5.248 -5.832 1.00 0.00 C ATOM 608 O THR A 40 4.432 4.726 -4.803 1.00 0.00 O ATOM 609 CB THR A 40 6.089 3.657 -7.285 1.00 0.00 C ATOM 610 OG1 THR A 40 5.167 3.941 -8.343 1.00 0.00 O ATOM 611 CG2 THR A 40 5.602 2.449 -6.499 1.00 0.00 C ATOM 0 HA THR A 40 6.642 5.723 -6.948 1.00 0.00 H new ATOM 0 HB THR A 40 7.069 3.426 -7.704 1.00 0.00 H new ATOM 0 HG1 THR A 40 5.078 3.154 -8.920 1.00 0.00 H new ATOM 0 HG21 THR A 40 5.505 1.594 -7.169 1.00 0.00 H new ATOM 0 HG22 THR A 40 6.319 2.214 -5.712 1.00 0.00 H new ATOM 0 HG23 THR A 40 4.633 2.672 -6.052 1.00 0.00 H new ATOM 619 N THR A 41 4.166 6.126 -6.542 1.00 0.00 N ATOM 620 CA THR A 41 2.828 6.534 -6.143 1.00 0.00 C ATOM 621 C THR A 41 1.783 5.908 -7.061 1.00 0.00 C ATOM 622 O THR A 41 1.806 6.118 -8.274 1.00 0.00 O ATOM 623 CB THR A 41 2.672 8.066 -6.173 1.00 0.00 C ATOM 624 OG1 THR A 41 3.713 8.682 -5.403 1.00 0.00 O ATOM 625 CG2 THR A 41 1.318 8.483 -5.618 1.00 0.00 C ATOM 0 H THR A 41 4.507 6.568 -7.396 1.00 0.00 H new ATOM 0 HA THR A 41 2.676 6.187 -5.121 1.00 0.00 H new ATOM 0 HB THR A 41 2.742 8.394 -7.210 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.920 9.563 -5.779 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.231 9.569 -5.649 1.00 0.00 H new ATOM 0 HG22 THR A 41 0.525 8.038 -6.220 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.226 8.141 -4.587 1.00 0.00 H new ATOM 633 N CYS A 42 0.866 5.140 -6.480 1.00 0.00 N ATOM 634 CA CYS A 42 -0.187 4.488 -7.255 1.00 0.00 C ATOM 635 C CYS A 42 -1.387 5.415 -7.427 1.00 0.00 C ATOM 636 O CYS A 42 -2.534 5.010 -7.235 1.00 0.00 O ATOM 637 CB CYS A 42 -0.619 3.185 -6.575 1.00 0.00 C ATOM 638 SG CYS A 42 0.738 2.030 -6.270 1.00 0.00 S ATOM 0 H CYS A 42 0.830 4.954 -5.478 1.00 0.00 H new ATOM 0 HA CYS A 42 0.211 4.255 -8.243 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.099 3.424 -5.626 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.368 2.694 -7.196 1.00 0.00 H new ATOM 0 HG CYS A 42 0.255 0.851 -6.013 1.00 0.00 H new ATOM 644 N LYS A 43 -1.114 6.666 -7.788 1.00 0.00 N ATOM 645 CA LYS A 43 -2.163 7.658 -7.984 1.00 0.00 C ATOM 646 C LYS A 43 -2.894 7.432 -9.303 1.00 0.00 C ATOM 647 O LYS A 43 -2.317 6.933 -10.269 1.00 0.00 O ATOM 648 CB LYS A 43 -1.571 9.068 -7.952 1.00 0.00 C ATOM 649 CG LYS A 43 -0.513 9.305 -9.020 1.00 0.00 C ATOM 650 CD LYS A 43 0.029 10.724 -8.968 1.00 0.00 C ATOM 651 CE LYS A 43 0.740 11.002 -7.653 1.00 0.00 C ATOM 652 NZ LYS A 43 1.250 12.399 -7.582 1.00 0.00 N ATOM 0 H LYS A 43 -0.170 7.016 -7.951 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.882 7.552 -7.171 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.374 9.794 -8.080 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.132 9.247 -6.971 1.00 0.00 H new ATOM 0 HG2 LYS A 43 0.305 8.598 -8.885 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.940 9.114 -10.004 1.00 0.00 H new ATOM 0 HD2 LYS A 43 0.720 10.881 -9.796 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -0.790 11.432 -9.097 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.054 10.823 -6.825 1.00 0.00 H new ATOM 0 HE3 LYS A 43 1.570 10.306 -7.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.985 12.464 -6.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.654 12.668 -8.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 0.468 13.043 -7.346 1.00 0.00 H new ATOM 712 N GLU A 48 -4.184 9.659 -4.660 1.00 0.00 N ATOM 713 CA GLU A 48 -2.840 9.091 -4.605 1.00 0.00 C ATOM 714 C GLU A 48 -2.687 8.166 -3.399 1.00 0.00 C ATOM 715 O GLU A 48 -3.062 8.519 -2.281 1.00 0.00 O ATOM 716 CB GLU A 48 -1.793 10.204 -4.533 1.00 0.00 C ATOM 717 CG GLU A 48 -2.065 11.359 -5.485 1.00 0.00 C ATOM 718 CD GLU A 48 -1.048 12.478 -5.354 1.00 0.00 C ATOM 719 OE1 GLU A 48 -0.126 12.348 -4.520 1.00 0.00 O ATOM 720 OE2 GLU A 48 -1.174 13.482 -6.085 1.00 0.00 O ATOM 0 HA GLU A 48 -2.685 8.510 -5.514 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.751 10.587 -3.513 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.812 9.784 -4.756 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -2.061 10.988 -6.510 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -3.062 11.755 -5.293 1.00 0.00 H new ATOM 727 N LEU A 49 -2.131 6.980 -3.637 1.00 0.00 N ATOM 728 CA LEU A 49 -1.923 6.000 -2.574 1.00 0.00 C ATOM 729 C LEU A 49 -0.605 5.260 -2.766 1.00 0.00 C ATOM 730 O LEU A 49 -0.238 4.903 -3.887 1.00 0.00 O ATOM 731 CB LEU A 49 -3.070 4.983 -2.529 1.00 0.00 C ATOM 732 CG LEU A 49 -4.411 5.512 -2.012 1.00 0.00 C ATOM 733 CD1 LEU A 49 -4.241 6.154 -0.643 1.00 0.00 C ATOM 734 CD2 LEU A 49 -5.024 6.493 -3.000 1.00 0.00 C ATOM 0 H LEU A 49 -1.816 6.674 -4.558 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.894 6.546 -1.631 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -3.220 4.588 -3.534 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.764 4.147 -1.900 1.00 0.00 H new ATOM 0 HG LEU A 49 -5.094 4.669 -1.910 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -5.205 6.524 -0.292 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -3.858 5.415 0.061 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -3.538 6.984 -0.715 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -5.976 6.855 -2.611 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -4.347 7.335 -3.144 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -5.189 5.993 -3.954 1.00 0.00 H new ATOM 746 N LYS A 50 0.099 5.029 -1.665 1.00 0.00 N ATOM 747 CA LYS A 50 1.374 4.325 -1.704 1.00 0.00 C ATOM 748 C LYS A 50 1.889 4.064 -0.294 1.00 0.00 C ATOM 749 O LYS A 50 1.212 4.357 0.688 1.00 0.00 O ATOM 750 CB LYS A 50 2.406 5.125 -2.503 1.00 0.00 C ATOM 751 CG LYS A 50 2.660 6.515 -1.946 1.00 0.00 C ATOM 752 CD LYS A 50 3.718 7.254 -2.749 1.00 0.00 C ATOM 753 CE LYS A 50 3.863 8.695 -2.287 1.00 0.00 C ATOM 754 NZ LYS A 50 4.933 9.412 -3.032 1.00 0.00 N ATOM 0 H LYS A 50 -0.193 5.320 -0.732 1.00 0.00 H new ATOM 0 HA LYS A 50 1.217 3.366 -2.198 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.346 4.573 -2.523 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.066 5.212 -3.535 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.732 7.086 -1.954 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.979 6.439 -0.906 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.675 6.741 -2.651 1.00 0.00 H new ATOM 0 HD3 LYS A 50 3.453 7.235 -3.806 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.915 9.216 -2.422 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.088 8.713 -1.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 4.932 10.416 -2.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.857 8.992 -2.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 4.759 9.330 -4.054 1.00 0.00 H new ATOM 768 N ALA A 51 3.084 3.499 -0.203 1.00 0.00 N ATOM 769 CA ALA A 51 3.683 3.185 1.087 1.00 0.00 C ATOM 770 C ALA A 51 4.011 4.447 1.883 1.00 0.00 C ATOM 771 O ALA A 51 3.787 4.504 3.089 1.00 0.00 O ATOM 772 CB ALA A 51 4.929 2.336 0.889 1.00 0.00 C ATOM 0 H ALA A 51 3.659 3.248 -1.007 1.00 0.00 H new ATOM 0 HA ALA A 51 2.954 2.619 1.666 1.00 0.00 H new ATOM 0 HB1 ALA A 51 5.370 2.106 1.859 1.00 0.00 H new ATOM 0 HB2 ALA A 51 4.661 1.408 0.383 1.00 0.00 H new ATOM 0 HB3 ALA A 51 5.650 2.884 0.283 1.00 0.00 H new ATOM 778 N SER A 52 4.556 5.452 1.213 1.00 0.00 N ATOM 779 CA SER A 52 4.925 6.698 1.880 1.00 0.00 C ATOM 780 C SER A 52 3.697 7.471 2.364 1.00 0.00 C ATOM 781 O SER A 52 3.622 7.864 3.528 1.00 0.00 O ATOM 782 CB SER A 52 5.756 7.573 0.942 1.00 0.00 C ATOM 783 OG SER A 52 6.103 8.799 1.561 1.00 0.00 O ATOM 0 H SER A 52 4.753 5.432 0.212 1.00 0.00 H new ATOM 0 HA SER A 52 5.519 6.437 2.756 1.00 0.00 H new ATOM 0 HB2 SER A 52 6.661 7.041 0.650 1.00 0.00 H new ATOM 0 HB3 SER A 52 5.193 7.769 0.029 1.00 0.00 H new ATOM 0 HG SER A 52 6.635 9.339 0.941 1.00 0.00 H new ATOM 789 N ASP A 53 2.748 7.705 1.463 1.00 0.00 N ATOM 790 CA ASP A 53 1.537 8.452 1.798 1.00 0.00 C ATOM 791 C ASP A 53 0.599 7.657 2.705 1.00 0.00 C ATOM 792 O ASP A 53 0.127 8.172 3.718 1.00 0.00 O ATOM 793 CB ASP A 53 0.799 8.856 0.521 1.00 0.00 C ATOM 794 CG ASP A 53 1.637 9.744 -0.379 1.00 0.00 C ATOM 795 OD1 ASP A 53 2.791 10.044 -0.009 1.00 0.00 O ATOM 796 OD2 ASP A 53 1.139 10.140 -1.455 1.00 0.00 O ATOM 0 H ASP A 53 2.793 7.389 0.494 1.00 0.00 H new ATOM 0 HA ASP A 53 1.848 9.342 2.344 1.00 0.00 H new ATOM 0 HB2 ASP A 53 0.510 7.959 -0.027 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -0.120 9.378 0.786 1.00 0.00 H new ATOM 801 N ALA A 54 0.310 6.415 2.329 1.00 0.00 N ATOM 802 CA ALA A 54 -0.595 5.572 3.107 1.00 0.00 C ATOM 803 C ALA A 54 0.131 4.797 4.206 1.00 0.00 C ATOM 804 O ALA A 54 -0.326 4.754 5.348 1.00 0.00 O ATOM 805 CB ALA A 54 -1.339 4.614 2.191 1.00 0.00 C ATOM 0 H ALA A 54 0.688 5.970 1.493 1.00 0.00 H new ATOM 0 HA ALA A 54 -1.309 6.233 3.598 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -2.010 3.992 2.783 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -1.919 5.182 1.464 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -0.623 3.980 1.668 1.00 0.00 H new ATOM 811 N GLY A 55 1.253 4.174 3.854 1.00 0.00 N ATOM 812 CA GLY A 55 2.013 3.394 4.826 1.00 0.00 C ATOM 813 C GLY A 55 2.204 4.107 6.154 1.00 0.00 C ATOM 814 O GLY A 55 2.363 3.461 7.190 1.00 0.00 O ATOM 0 H GLY A 55 1.652 4.193 2.915 1.00 0.00 H new ATOM 0 HA2 GLY A 55 1.502 2.447 5.000 1.00 0.00 H new ATOM 0 HA3 GLY A 55 2.990 3.156 4.406 1.00 0.00 H new ATOM 818 N GLN A 56 2.190 5.438 6.125 1.00 0.00 N ATOM 819 CA GLN A 56 2.362 6.247 7.335 1.00 0.00 C ATOM 820 C GLN A 56 1.583 5.674 8.514 1.00 0.00 C ATOM 821 O GLN A 56 2.031 5.730 9.659 1.00 0.00 O ATOM 822 CB GLN A 56 1.888 7.676 7.076 1.00 0.00 C ATOM 823 CG GLN A 56 0.472 7.753 6.531 1.00 0.00 C ATOM 824 CD GLN A 56 0.032 9.176 6.252 1.00 0.00 C ATOM 825 OE1 GLN A 56 0.644 9.883 5.450 1.00 0.00 O ATOM 826 NE2 GLN A 56 -1.036 9.606 6.914 1.00 0.00 N ATOM 0 H GLN A 56 2.061 5.984 5.273 1.00 0.00 H new ATOM 0 HA GLN A 56 3.423 6.238 7.586 1.00 0.00 H new ATOM 0 HB2 GLN A 56 1.943 8.243 8.005 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.567 8.154 6.370 1.00 0.00 H new ATOM 0 HG2 GLN A 56 0.408 7.170 5.612 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -0.214 7.298 7.246 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -1.513 8.987 7.569 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -1.379 10.555 6.767 1.00 0.00 H new ATOM 835 N VAL A 57 0.406 5.143 8.221 1.00 0.00 N ATOM 836 CA VAL A 57 -0.461 4.576 9.242 1.00 0.00 C ATOM 837 C VAL A 57 0.153 3.338 9.892 1.00 0.00 C ATOM 838 O VAL A 57 -0.054 3.086 11.080 1.00 0.00 O ATOM 839 CB VAL A 57 -1.832 4.226 8.638 1.00 0.00 C ATOM 840 CG1 VAL A 57 -2.486 5.483 8.082 1.00 0.00 C ATOM 841 CG2 VAL A 57 -1.682 3.171 7.553 1.00 0.00 C ATOM 0 H VAL A 57 0.027 5.093 7.275 1.00 0.00 H new ATOM 0 HA VAL A 57 -0.585 5.330 10.020 1.00 0.00 H new ATOM 0 HB VAL A 57 -2.471 3.816 9.420 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -3.457 5.230 7.655 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -2.620 6.209 8.884 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -1.850 5.912 7.308 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.661 2.935 7.137 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -1.034 3.551 6.763 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -1.243 2.269 7.980 1.00 0.00 H new ATOM 851 N LEU A 58 0.911 2.571 9.116 1.00 0.00 N ATOM 852 CA LEU A 58 1.552 1.364 9.632 1.00 0.00 C ATOM 853 C LEU A 58 2.646 1.725 10.638 1.00 0.00 C ATOM 854 O LEU A 58 3.557 2.492 10.326 1.00 0.00 O ATOM 855 CB LEU A 58 2.147 0.553 8.478 1.00 0.00 C ATOM 856 CG LEU A 58 1.206 0.344 7.287 1.00 0.00 C ATOM 857 CD1 LEU A 58 1.906 -0.425 6.176 1.00 0.00 C ATOM 858 CD2 LEU A 58 -0.059 -0.377 7.729 1.00 0.00 C ATOM 0 H LEU A 58 1.097 2.761 8.131 1.00 0.00 H new ATOM 0 HA LEU A 58 0.799 0.761 10.140 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.049 1.055 8.127 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.452 -0.422 8.857 1.00 0.00 H new ATOM 0 HG LEU A 58 0.924 1.321 6.895 1.00 0.00 H new ATOM 0 HD11 LEU A 58 1.220 -0.562 5.340 1.00 0.00 H new ATOM 0 HD12 LEU A 58 2.779 0.135 5.840 1.00 0.00 H new ATOM 0 HD13 LEU A 58 2.221 -1.399 6.550 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -0.716 -0.517 6.871 1.00 0.00 H new ATOM 0 HD22 LEU A 58 0.203 -1.348 8.148 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -0.571 0.218 8.485 1.00 0.00 H new ATOM 870 N THR A 59 2.550 1.173 11.846 1.00 0.00 N ATOM 871 CA THR A 59 3.534 1.447 12.892 1.00 0.00 C ATOM 872 C THR A 59 4.758 0.542 12.762 1.00 0.00 C ATOM 873 O THR A 59 4.886 -0.210 11.796 1.00 0.00 O ATOM 874 CB THR A 59 2.926 1.284 14.300 1.00 0.00 C ATOM 875 OG1 THR A 59 2.520 -0.073 14.512 1.00 0.00 O ATOM 876 CG2 THR A 59 1.730 2.207 14.482 1.00 0.00 C ATOM 0 H THR A 59 1.804 0.536 12.124 1.00 0.00 H new ATOM 0 HA THR A 59 3.845 2.483 12.760 1.00 0.00 H new ATOM 0 HB THR A 59 3.690 1.550 15.030 1.00 0.00 H new ATOM 0 HG1 THR A 59 2.775 -0.616 13.737 1.00 0.00 H new ATOM 0 HG21 THR A 59 1.317 2.075 15.482 1.00 0.00 H new ATOM 0 HG22 THR A 59 2.046 3.242 14.354 1.00 0.00 H new ATOM 0 HG23 THR A 59 0.968 1.966 13.741 1.00 0.00 H new ATOM 884 N ALA A 60 5.656 0.624 13.742 1.00 0.00 N ATOM 885 CA ALA A 60 6.876 -0.179 13.741 1.00 0.00 C ATOM 886 C ALA A 60 6.566 -1.671 13.837 1.00 0.00 C ATOM 887 O ALA A 60 7.146 -2.482 13.119 1.00 0.00 O ATOM 888 CB ALA A 60 7.785 0.245 14.884 1.00 0.00 C ATOM 0 H ALA A 60 5.561 1.241 14.549 1.00 0.00 H new ATOM 0 HA ALA A 60 7.388 -0.006 12.794 1.00 0.00 H new ATOM 0 HB1 ALA A 60 8.691 -0.361 14.872 1.00 0.00 H new ATOM 0 HB2 ALA A 60 8.050 1.296 14.768 1.00 0.00 H new ATOM 0 HB3 ALA A 60 7.267 0.104 15.832 1.00 0.00 H new ATOM 894 N ASP A 61 5.651 -2.029 14.730 1.00 0.00 N ATOM 895 CA ASP A 61 5.269 -3.426 14.915 1.00 0.00 C ATOM 896 C ASP A 61 4.806 -4.049 13.599 1.00 0.00 C ATOM 897 O ASP A 61 4.847 -5.266 13.427 1.00 0.00 O ATOM 898 CB ASP A 61 4.161 -3.538 15.963 1.00 0.00 C ATOM 899 CG ASP A 61 4.585 -2.992 17.313 1.00 0.00 C ATOM 900 OD1 ASP A 61 5.566 -3.513 17.883 1.00 0.00 O ATOM 901 OD2 ASP A 61 3.934 -2.043 17.799 1.00 0.00 O ATOM 0 H ASP A 61 5.160 -1.373 15.337 1.00 0.00 H new ATOM 0 HA ASP A 61 6.147 -3.971 15.262 1.00 0.00 H new ATOM 0 HB2 ASP A 61 3.280 -2.998 15.616 1.00 0.00 H new ATOM 0 HB3 ASP A 61 3.871 -4.583 16.071 1.00 0.00 H new ATOM 906 N ASP A 62 4.352 -3.202 12.681 1.00 0.00 N ATOM 907 CA ASP A 62 3.862 -3.655 11.382 1.00 0.00 C ATOM 908 C ASP A 62 4.953 -4.303 10.533 1.00 0.00 C ATOM 909 O ASP A 62 4.656 -4.871 9.482 1.00 0.00 O ATOM 910 CB ASP A 62 3.269 -2.485 10.606 1.00 0.00 C ATOM 911 CG ASP A 62 2.138 -1.805 11.350 1.00 0.00 C ATOM 912 OD1 ASP A 62 2.374 -1.330 12.479 1.00 0.00 O ATOM 913 OD2 ASP A 62 1.016 -1.748 10.804 1.00 0.00 O ATOM 0 H ASP A 62 4.313 -2.191 12.813 1.00 0.00 H new ATOM 0 HA ASP A 62 3.100 -4.408 11.585 1.00 0.00 H new ATOM 0 HB2 ASP A 62 4.053 -1.756 10.400 1.00 0.00 H new ATOM 0 HB3 ASP A 62 2.903 -2.841 9.643 1.00 0.00 H new ATOM 918 N PHE A 63 6.213 -4.202 10.961 1.00 0.00 N ATOM 919 CA PHE A 63 7.319 -4.773 10.191 1.00 0.00 C ATOM 920 C PHE A 63 6.953 -6.129 9.591 1.00 0.00 C ATOM 921 O PHE A 63 6.764 -6.236 8.383 1.00 0.00 O ATOM 922 CB PHE A 63 8.583 -4.900 11.049 1.00 0.00 C ATOM 923 CG PHE A 63 9.542 -3.758 10.886 1.00 0.00 C ATOM 924 CD1 PHE A 63 9.104 -2.452 11.031 1.00 0.00 C ATOM 925 CD2 PHE A 63 10.874 -3.985 10.586 1.00 0.00 C ATOM 926 CE1 PHE A 63 9.976 -1.393 10.881 1.00 0.00 C ATOM 927 CE2 PHE A 63 11.753 -2.930 10.436 1.00 0.00 C ATOM 928 CZ PHE A 63 11.333 -1.656 10.585 1.00 0.00 C ATOM 0 H PHE A 63 6.491 -3.737 11.825 1.00 0.00 H new ATOM 0 HA PHE A 63 7.521 -4.085 9.370 1.00 0.00 H new ATOM 0 HB2 PHE A 63 8.294 -4.973 12.097 1.00 0.00 H new ATOM 0 HB3 PHE A 63 9.092 -5.829 10.794 1.00 0.00 H new ATOM 0 HD1 PHE A 63 8.067 -2.260 11.264 1.00 0.00 H new ATOM 0 HD2 PHE A 63 11.230 -4.998 10.468 1.00 0.00 H new ATOM 0 HE1 PHE A 63 9.626 -0.377 10.988 1.00 0.00 H new ATOM 0 HE2 PHE A 63 12.788 -3.127 10.197 1.00 0.00 H new ATOM 0 HZ PHE A 63 12.032 -0.840 10.478 1.00 0.00 H new ATOM 938 N PRO A 64 6.827 -7.181 10.419 1.00 0.00 N ATOM 939 CA PRO A 64 6.469 -8.516 9.931 1.00 0.00 C ATOM 940 C PRO A 64 5.041 -8.569 9.404 1.00 0.00 C ATOM 941 O PRO A 64 4.144 -9.113 10.050 1.00 0.00 O ATOM 942 CB PRO A 64 6.631 -9.404 11.164 1.00 0.00 C ATOM 943 CG PRO A 64 6.449 -8.483 12.320 1.00 0.00 C ATOM 944 CD PRO A 64 7.007 -7.158 11.883 1.00 0.00 C ATOM 0 HA PRO A 64 7.090 -8.828 9.091 1.00 0.00 H new ATOM 0 HB2 PRO A 64 5.891 -10.205 11.175 1.00 0.00 H new ATOM 0 HB3 PRO A 64 7.613 -9.877 11.185 1.00 0.00 H new ATOM 0 HG2 PRO A 64 5.396 -8.394 12.587 1.00 0.00 H new ATOM 0 HG3 PRO A 64 6.971 -8.855 13.202 1.00 0.00 H new ATOM 0 HD2 PRO A 64 6.473 -6.326 12.341 1.00 0.00 H new ATOM 0 HD3 PRO A 64 8.057 -7.053 12.158 1.00 0.00 H new ATOM 952 N PHE A 65 4.840 -7.994 8.224 1.00 0.00 N ATOM 953 CA PHE A 65 3.526 -7.962 7.595 1.00 0.00 C ATOM 954 C PHE A 65 3.182 -9.310 6.973 1.00 0.00 C ATOM 955 O PHE A 65 4.048 -9.994 6.427 1.00 0.00 O ATOM 956 CB PHE A 65 3.488 -6.892 6.504 1.00 0.00 C ATOM 957 CG PHE A 65 2.584 -5.729 6.807 1.00 0.00 C ATOM 958 CD1 PHE A 65 1.219 -5.865 6.656 1.00 0.00 C ATOM 959 CD2 PHE A 65 3.088 -4.509 7.230 1.00 0.00 C ATOM 960 CE1 PHE A 65 0.365 -4.817 6.918 1.00 0.00 C ATOM 961 CE2 PHE A 65 2.237 -3.451 7.493 1.00 0.00 C ATOM 962 CZ PHE A 65 0.873 -3.607 7.338 1.00 0.00 C ATOM 0 H PHE A 65 5.575 -7.541 7.681 1.00 0.00 H new ATOM 0 HA PHE A 65 2.795 -7.730 8.370 1.00 0.00 H new ATOM 0 HB2 PHE A 65 4.499 -6.518 6.343 1.00 0.00 H new ATOM 0 HB3 PHE A 65 3.166 -7.353 5.570 1.00 0.00 H new ATOM 0 HD1 PHE A 65 0.813 -6.810 6.326 1.00 0.00 H new ATOM 0 HD2 PHE A 65 4.153 -4.384 7.355 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -0.700 -4.943 6.795 1.00 0.00 H new ATOM 0 HE2 PHE A 65 2.639 -2.503 7.819 1.00 0.00 H new ATOM 0 HZ PHE A 65 0.207 -2.783 7.545 1.00 0.00 H new ATOM 972 N LYS A 66 1.906 -9.675 7.046 1.00 0.00 N ATOM 973 CA LYS A 66 1.434 -10.929 6.474 1.00 0.00 C ATOM 974 C LYS A 66 1.494 -10.879 4.949 1.00 0.00 C ATOM 975 O LYS A 66 0.466 -10.859 4.263 1.00 0.00 O ATOM 976 CB LYS A 66 0.012 -11.232 6.939 1.00 0.00 C ATOM 977 CG LYS A 66 -0.103 -11.464 8.436 1.00 0.00 C ATOM 978 CD LYS A 66 -1.542 -11.730 8.849 1.00 0.00 C ATOM 979 CE LYS A 66 -1.656 -11.964 10.348 1.00 0.00 C ATOM 980 NZ LYS A 66 -3.061 -12.229 10.762 1.00 0.00 N ATOM 0 H LYS A 66 1.180 -9.118 7.497 1.00 0.00 H new ATOM 0 HA LYS A 66 2.088 -11.729 6.821 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -0.638 -10.403 6.657 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -0.352 -12.115 6.414 1.00 0.00 H new ATOM 0 HG2 LYS A 66 0.522 -12.310 8.723 1.00 0.00 H new ATOM 0 HG3 LYS A 66 0.275 -10.593 8.971 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -2.166 -10.884 8.563 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -1.921 -12.601 8.314 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -1.028 -12.808 10.633 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -1.278 -11.092 10.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -3.097 -12.383 11.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -3.656 -11.413 10.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -3.413 -13.076 10.272 1.00 0.00 H new ATOM 994 N SER A 67 2.713 -10.853 4.432 1.00 0.00 N ATOM 995 CA SER A 67 2.943 -10.810 2.998 1.00 0.00 C ATOM 996 C SER A 67 2.313 -9.577 2.355 1.00 0.00 C ATOM 997 O SER A 67 1.433 -8.932 2.931 1.00 0.00 O ATOM 998 CB SER A 67 2.416 -12.084 2.340 1.00 0.00 C ATOM 999 OG SER A 67 2.989 -13.238 2.931 1.00 0.00 O ATOM 0 H SER A 67 3.566 -10.861 4.992 1.00 0.00 H new ATOM 0 HA SER A 67 4.019 -10.744 2.839 1.00 0.00 H new ATOM 0 HB2 SER A 67 1.331 -12.124 2.435 1.00 0.00 H new ATOM 0 HB3 SER A 67 2.643 -12.067 1.274 1.00 0.00 H new ATOM 0 HG SER A 67 2.634 -14.040 2.494 1.00 0.00 H new ATOM 1005 N ALA A 68 2.785 -9.257 1.154 1.00 0.00 N ATOM 1006 CA ALA A 68 2.300 -8.103 0.404 1.00 0.00 C ATOM 1007 C ALA A 68 0.781 -8.099 0.291 1.00 0.00 C ATOM 1008 O ALA A 68 0.161 -7.039 0.222 1.00 0.00 O ATOM 1009 CB ALA A 68 2.938 -8.083 -0.976 1.00 0.00 C ATOM 0 H ALA A 68 3.512 -9.788 0.675 1.00 0.00 H new ATOM 0 HA ALA A 68 2.585 -7.202 0.948 1.00 0.00 H new ATOM 0 HB1 ALA A 68 2.573 -7.220 -1.533 1.00 0.00 H new ATOM 0 HB2 ALA A 68 4.021 -8.018 -0.875 1.00 0.00 H new ATOM 0 HB3 ALA A 68 2.677 -8.996 -1.511 1.00 0.00 H new ATOM 1015 N GLU A 69 0.187 -9.282 0.270 1.00 0.00 N ATOM 1016 CA GLU A 69 -1.260 -9.395 0.162 1.00 0.00 C ATOM 1017 C GLU A 69 -1.964 -8.656 1.298 1.00 0.00 C ATOM 1018 O GLU A 69 -2.899 -7.885 1.055 1.00 0.00 O ATOM 1019 CB GLU A 69 -1.682 -10.864 0.149 1.00 0.00 C ATOM 1020 CG GLU A 69 -1.201 -11.635 1.353 1.00 0.00 C ATOM 1021 CD GLU A 69 -1.536 -13.111 1.275 1.00 0.00 C ATOM 1022 OE1 GLU A 69 -1.075 -13.775 0.323 1.00 0.00 O ATOM 1023 OE2 GLU A 69 -2.256 -13.605 2.169 1.00 0.00 O ATOM 0 H GLU A 69 0.681 -10.173 0.326 1.00 0.00 H new ATOM 0 HA GLU A 69 -1.559 -8.931 -0.778 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -2.769 -10.922 0.100 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -1.297 -11.337 -0.754 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -0.122 -11.516 1.448 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -1.648 -11.212 2.253 1.00 0.00 H new ATOM 1030 N GLU A 70 -1.529 -8.880 2.544 1.00 0.00 N ATOM 1031 CA GLU A 70 -2.166 -8.211 3.665 1.00 0.00 C ATOM 1032 C GLU A 70 -1.827 -6.728 3.675 1.00 0.00 C ATOM 1033 O GLU A 70 -2.643 -5.903 4.073 1.00 0.00 O ATOM 1034 CB GLU A 70 -1.821 -8.883 5.002 1.00 0.00 C ATOM 1035 CG GLU A 70 -0.650 -8.266 5.740 1.00 0.00 C ATOM 1036 CD GLU A 70 -0.945 -8.065 7.216 1.00 0.00 C ATOM 1037 OE1 GLU A 70 -1.908 -7.339 7.538 1.00 0.00 O ATOM 1038 OE2 GLU A 70 -0.212 -8.636 8.051 1.00 0.00 O ATOM 0 H GLU A 70 -0.760 -9.503 2.789 1.00 0.00 H new ATOM 0 HA GLU A 70 -3.244 -8.304 3.537 1.00 0.00 H new ATOM 0 HB2 GLU A 70 -2.699 -8.847 5.648 1.00 0.00 H new ATOM 0 HB3 GLU A 70 -1.603 -9.935 4.818 1.00 0.00 H new ATOM 0 HG2 GLU A 70 0.225 -8.906 5.630 1.00 0.00 H new ATOM 0 HG3 GLU A 70 -0.402 -7.306 5.287 1.00 0.00 H new ATOM 1045 N VAL A 71 -0.626 -6.393 3.227 1.00 0.00 N ATOM 1046 CA VAL A 71 -0.198 -5.001 3.181 1.00 0.00 C ATOM 1047 C VAL A 71 -1.048 -4.204 2.198 1.00 0.00 C ATOM 1048 O VAL A 71 -1.445 -3.075 2.479 1.00 0.00 O ATOM 1049 CB VAL A 71 1.286 -4.889 2.802 1.00 0.00 C ATOM 1050 CG1 VAL A 71 1.721 -3.431 2.725 1.00 0.00 C ATOM 1051 CG2 VAL A 71 2.126 -5.652 3.811 1.00 0.00 C ATOM 0 H VAL A 71 0.067 -7.062 2.891 1.00 0.00 H new ATOM 0 HA VAL A 71 -0.331 -4.584 4.179 1.00 0.00 H new ATOM 0 HB VAL A 71 1.432 -5.327 1.815 1.00 0.00 H new ATOM 0 HG11 VAL A 71 2.776 -3.380 2.455 1.00 0.00 H new ATOM 0 HG12 VAL A 71 1.128 -2.914 1.971 1.00 0.00 H new ATOM 0 HG13 VAL A 71 1.571 -2.955 3.694 1.00 0.00 H new ATOM 0 HG21 VAL A 71 3.179 -5.572 3.542 1.00 0.00 H new ATOM 0 HG22 VAL A 71 1.973 -5.231 4.805 1.00 0.00 H new ATOM 0 HG23 VAL A 71 1.830 -6.701 3.812 1.00 0.00 H new ATOM 1061 N ALA A 72 -1.334 -4.801 1.048 1.00 0.00 N ATOM 1062 CA ALA A 72 -2.147 -4.142 0.034 1.00 0.00 C ATOM 1063 C ALA A 72 -3.535 -3.818 0.578 1.00 0.00 C ATOM 1064 O ALA A 72 -4.008 -2.687 0.466 1.00 0.00 O ATOM 1065 CB ALA A 72 -2.252 -5.016 -1.206 1.00 0.00 C ATOM 0 H ALA A 72 -1.017 -5.737 0.795 1.00 0.00 H new ATOM 0 HA ALA A 72 -1.663 -3.204 -0.239 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -2.862 -4.512 -1.956 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -1.256 -5.196 -1.610 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -2.714 -5.968 -0.942 1.00 0.00 H new ATOM 1071 N ASP A 73 -4.180 -4.819 1.169 1.00 0.00 N ATOM 1072 CA ASP A 73 -5.517 -4.642 1.732 1.00 0.00 C ATOM 1073 C ASP A 73 -5.489 -3.731 2.960 1.00 0.00 C ATOM 1074 O ASP A 73 -6.405 -2.942 3.182 1.00 0.00 O ATOM 1075 CB ASP A 73 -6.117 -5.998 2.106 1.00 0.00 C ATOM 1076 CG ASP A 73 -6.250 -6.922 0.911 1.00 0.00 C ATOM 1077 OD1 ASP A 73 -6.965 -6.557 -0.046 1.00 0.00 O ATOM 1078 OD2 ASP A 73 -5.639 -8.012 0.932 1.00 0.00 O ATOM 0 H ASP A 73 -3.800 -5.760 1.271 1.00 0.00 H new ATOM 0 HA ASP A 73 -6.138 -4.169 0.971 1.00 0.00 H new ATOM 0 HB2 ASP A 73 -5.491 -6.473 2.861 1.00 0.00 H new ATOM 0 HB3 ASP A 73 -7.098 -5.846 2.555 1.00 0.00 H new ATOM 1083 N THR A 74 -4.439 -3.864 3.761 1.00 0.00 N ATOM 1084 CA THR A 74 -4.287 -3.073 4.979 1.00 0.00 C ATOM 1085 C THR A 74 -4.081 -1.588 4.677 1.00 0.00 C ATOM 1086 O THR A 74 -4.777 -0.735 5.227 1.00 0.00 O ATOM 1087 CB THR A 74 -3.102 -3.591 5.822 1.00 0.00 C ATOM 1088 OG1 THR A 74 -3.342 -4.944 6.222 1.00 0.00 O ATOM 1089 CG2 THR A 74 -2.878 -2.730 7.058 1.00 0.00 C ATOM 0 H THR A 74 -3.674 -4.517 3.588 1.00 0.00 H new ATOM 0 HA THR A 74 -5.214 -3.182 5.543 1.00 0.00 H new ATOM 0 HB THR A 74 -2.206 -3.540 5.203 1.00 0.00 H new ATOM 0 HG1 THR A 74 -2.894 -5.554 5.599 1.00 0.00 H new ATOM 0 HG21 THR A 74 -2.036 -3.124 7.628 1.00 0.00 H new ATOM 0 HG22 THR A 74 -2.663 -1.706 6.754 1.00 0.00 H new ATOM 0 HG23 THR A 74 -3.774 -2.744 7.678 1.00 0.00 H new ATOM 1097 N ILE A 75 -3.118 -1.285 3.814 1.00 0.00 N ATOM 1098 CA ILE A 75 -2.821 0.100 3.459 1.00 0.00 C ATOM 1099 C ILE A 75 -4.045 0.803 2.877 1.00 0.00 C ATOM 1100 O ILE A 75 -4.420 1.885 3.328 1.00 0.00 O ATOM 1101 CB ILE A 75 -1.651 0.181 2.454 1.00 0.00 C ATOM 1102 CG1 ILE A 75 -0.371 -0.365 3.090 1.00 0.00 C ATOM 1103 CG2 ILE A 75 -1.438 1.613 1.986 1.00 0.00 C ATOM 1104 CD1 ILE A 75 0.814 -0.371 2.149 1.00 0.00 C ATOM 0 H ILE A 75 -2.531 -1.976 3.348 1.00 0.00 H new ATOM 0 HA ILE A 75 -2.532 0.608 4.379 1.00 0.00 H new ATOM 0 HB ILE A 75 -1.902 -0.428 1.585 1.00 0.00 H new ATOM 0 HG12 ILE A 75 -0.126 0.234 3.967 1.00 0.00 H new ATOM 0 HG13 ILE A 75 -0.553 -1.381 3.439 1.00 0.00 H new ATOM 0 HG21 ILE A 75 -0.609 1.645 1.279 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -2.344 1.975 1.500 1.00 0.00 H new ATOM 0 HG23 ILE A 75 -1.208 2.246 2.843 1.00 0.00 H new ATOM 0 HD11 ILE A 75 1.687 -0.770 2.666 1.00 0.00 H new ATOM 0 HD12 ILE A 75 0.588 -0.994 1.283 1.00 0.00 H new ATOM 0 HD13 ILE A 75 1.022 0.647 1.819 1.00 0.00 H new ATOM 1116 N VAL A 76 -4.664 0.191 1.874 1.00 0.00 N ATOM 1117 CA VAL A 76 -5.840 0.773 1.238 1.00 0.00 C ATOM 1118 C VAL A 76 -6.951 1.058 2.246 1.00 0.00 C ATOM 1119 O VAL A 76 -7.631 2.080 2.156 1.00 0.00 O ATOM 1120 CB VAL A 76 -6.386 -0.132 0.114 1.00 0.00 C ATOM 1121 CG1 VAL A 76 -5.495 -0.048 -1.114 1.00 0.00 C ATOM 1122 CG2 VAL A 76 -6.511 -1.572 0.591 1.00 0.00 C ATOM 0 H VAL A 76 -4.372 -0.705 1.485 1.00 0.00 H new ATOM 0 HA VAL A 76 -5.515 1.718 0.803 1.00 0.00 H new ATOM 0 HB VAL A 76 -7.381 0.221 -0.157 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -5.894 -0.692 -1.898 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -5.464 0.981 -1.471 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -4.487 -0.373 -0.855 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -6.898 -2.191 -0.218 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -5.531 -1.941 0.894 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -7.194 -1.616 1.440 1.00 0.00 H new ATOM 1132 N ASN A 77 -7.135 0.155 3.205 1.00 0.00 N ATOM 1133 CA ASN A 77 -8.170 0.326 4.222 1.00 0.00 C ATOM 1134 C ASN A 77 -7.931 1.587 5.052 1.00 0.00 C ATOM 1135 O ASN A 77 -8.821 2.426 5.192 1.00 0.00 O ATOM 1136 CB ASN A 77 -8.220 -0.897 5.143 1.00 0.00 C ATOM 1137 CG ASN A 77 -8.665 -2.175 4.442 1.00 0.00 C ATOM 1138 OD1 ASN A 77 -8.725 -3.237 5.061 1.00 0.00 O ATOM 1139 ND2 ASN A 77 -8.984 -2.091 3.150 1.00 0.00 N ATOM 0 H ASN A 77 -6.585 -0.698 3.300 1.00 0.00 H new ATOM 0 HA ASN A 77 -9.125 0.430 3.707 1.00 0.00 H new ATOM 0 HB2 ASN A 77 -7.232 -1.056 5.575 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -8.900 -0.691 5.969 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -9.289 -2.923 2.645 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -8.923 -1.195 2.667 1.00 0.00 H new ATOM 1146 N LYS A 78 -6.730 1.710 5.607 1.00 0.00 N ATOM 1147 CA LYS A 78 -6.376 2.861 6.430 1.00 0.00 C ATOM 1148 C LYS A 78 -6.266 4.133 5.597 1.00 0.00 C ATOM 1149 O LYS A 78 -6.689 5.206 6.028 1.00 0.00 O ATOM 1150 CB LYS A 78 -5.056 2.595 7.145 1.00 0.00 C ATOM 1151 CG LYS A 78 -5.126 1.438 8.130 1.00 0.00 C ATOM 1152 CD LYS A 78 -3.783 1.183 8.794 1.00 0.00 C ATOM 1153 CE LYS A 78 -3.888 0.130 9.887 1.00 0.00 C ATOM 1154 NZ LYS A 78 -4.345 -1.185 9.358 1.00 0.00 N ATOM 0 H LYS A 78 -5.983 1.024 5.501 1.00 0.00 H new ATOM 0 HA LYS A 78 -7.170 3.008 7.162 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -4.285 2.385 6.403 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -4.751 3.497 7.676 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -5.874 1.654 8.893 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -5.452 0.537 7.610 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -3.062 0.859 8.044 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -3.405 2.113 9.219 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -2.917 0.009 10.367 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -4.583 0.473 10.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -5.186 -1.497 9.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -4.582 -1.090 8.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -3.586 -1.887 9.471 1.00 0.00 H new ATOM 1168 N ALA A 79 -5.684 4.009 4.412 1.00 0.00 N ATOM 1169 CA ALA A 79 -5.503 5.158 3.529 1.00 0.00 C ATOM 1170 C ALA A 79 -6.837 5.690 3.014 1.00 0.00 C ATOM 1171 O ALA A 79 -6.974 6.883 2.748 1.00 0.00 O ATOM 1172 CB ALA A 79 -4.604 4.785 2.359 1.00 0.00 C ATOM 0 H ALA A 79 -5.329 3.128 4.039 1.00 0.00 H new ATOM 0 HA ALA A 79 -5.031 5.950 4.110 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -4.477 5.650 1.708 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -3.631 4.467 2.734 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -5.059 3.971 1.796 1.00 0.00 H new ATOM 1178 N GLY A 80 -7.821 4.805 2.881 1.00 0.00 N ATOM 1179 CA GLY A 80 -9.126 5.228 2.403 1.00 0.00 C ATOM 1180 C GLY A 80 -9.895 4.111 1.734 1.00 0.00 C ATOM 1181 O GLY A 80 -11.029 3.811 2.105 1.00 0.00 O ATOM 0 H GLY A 80 -7.740 3.811 3.094 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -9.708 5.612 3.241 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -9.001 6.050 1.698 1.00 0.00 H new ATOM 1185 N LEU A 81 -9.272 3.503 0.734 1.00 0.00 N ATOM 1186 CA LEU A 81 -9.888 2.421 -0.016 1.00 0.00 C ATOM 1187 C LEU A 81 -9.975 1.150 0.827 1.00 0.00 C ATOM 1188 O LEU A 81 -10.502 1.228 1.957 1.00 0.00 O ATOM 1189 CB LEU A 81 -9.081 2.169 -1.287 1.00 0.00 C ATOM 1190 CG LEU A 81 -8.793 3.425 -2.111 1.00 0.00 C ATOM 1191 CD1 LEU A 81 -7.706 3.154 -3.139 1.00 0.00 C ATOM 1192 CD2 LEU A 81 -10.060 3.916 -2.795 1.00 0.00 C ATOM 1193 OXT LEU A 81 -9.518 0.090 0.352 1.00 0.00 O ATOM 0 H LEU A 81 -8.331 3.745 0.422 1.00 0.00 H new ATOM 0 HA LEU A 81 -10.905 2.708 -0.283 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -8.134 1.702 -1.015 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -9.621 1.456 -1.910 1.00 0.00 H new ATOM 0 HG LEU A 81 -8.440 4.204 -1.435 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -7.516 4.060 -3.715 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -6.792 2.849 -2.630 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -8.030 2.359 -3.810 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -9.836 4.810 -3.377 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -10.441 3.138 -3.457 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -10.812 4.152 -2.042 1.00 0.00 H new