USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 496 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 24 THR OG1 : rot 118:sc= 1.14 USER MOD Set 1.2: A 40 HIS : no HE2:sc= -0.47 K(o=0.67,f=-9!) USER MOD Single : A 10 TYR OH : rot -165:sc= 0.653 USER MOD Single : A 11 THR OG1 : rot 50:sc= 1.21 USER MOD Single : A 16 HIS : no HD1:sc= -2.53 K(o=-2.5,f=-3.6!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN :FLIP amide:sc= -2.94! C(o=-4.3!,f=-2.9!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 ASN : amide:sc= -0.463 K(o=-0.46,f=-1.2) USER MOD Single : A 41 THR OG1 : rot -70:sc= 1.12 USER MOD Single : A 42 LYS NZ :NH3+ -160:sc= 0.00097 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0182) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 44:sc= 0.102 USER MOD Single : A 50 ASN :FLIP amide:sc= -4.9! C(o=-11!,f=-4.9!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN :FLIP amide:sc= -4.66! C(o=-7.6!,f=-4.7!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0555 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 70 N CYS A 6 9.283 -2.445 3.747 1.00 0.00 N ATOM 71 CA CYS A 6 8.308 -3.226 3.037 1.00 0.00 C ATOM 72 C CYS A 6 7.601 -4.122 4.048 1.00 0.00 C ATOM 73 O CYS A 6 7.317 -3.699 5.168 1.00 0.00 O ATOM 74 CB CYS A 6 9.049 -4.044 1.984 1.00 0.00 C ATOM 75 SG CYS A 6 10.567 -4.837 2.623 1.00 0.00 S ATOM 0 HA CYS A 6 7.561 -2.607 2.539 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.382 -4.813 1.595 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.310 -3.396 1.148 1.00 0.00 H new ATOM 80 N CYS A 7 7.286 -5.331 3.651 1.00 0.00 N ATOM 81 CA CYS A 7 6.882 -6.352 4.605 1.00 0.00 C ATOM 82 C CYS A 7 7.755 -7.580 4.420 1.00 0.00 C ATOM 83 O CYS A 7 8.011 -7.991 3.290 1.00 0.00 O ATOM 84 CB CYS A 7 5.403 -6.714 4.456 1.00 0.00 C ATOM 85 SG CYS A 7 4.748 -7.727 5.827 1.00 0.00 S ATOM 0 H CYS A 7 7.299 -5.638 2.678 1.00 0.00 H new ATOM 0 HA CYS A 7 7.013 -5.956 5.612 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.820 -5.796 4.385 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.264 -7.254 3.519 1.00 0.00 H new ATOM 90 N LEU A 8 8.222 -8.144 5.528 1.00 0.00 N ATOM 91 CA LEU A 8 9.139 -9.284 5.490 1.00 0.00 C ATOM 92 C LEU A 8 8.472 -10.534 4.906 1.00 0.00 C ATOM 93 O LEU A 8 9.145 -11.516 4.575 1.00 0.00 O ATOM 94 CB LEU A 8 9.699 -9.569 6.893 1.00 0.00 C ATOM 95 CG LEU A 8 8.670 -9.640 8.030 1.00 0.00 C ATOM 96 CD1 LEU A 8 7.936 -10.973 8.035 1.00 0.00 C ATOM 97 CD2 LEU A 8 9.351 -9.414 9.364 1.00 0.00 C ATOM 0 H LEU A 8 7.981 -7.831 6.468 1.00 0.00 H new ATOM 0 HA LEU A 8 9.965 -9.021 4.830 1.00 0.00 H new ATOM 0 HB2 LEU A 8 10.240 -10.515 6.861 1.00 0.00 H new ATOM 0 HB3 LEU A 8 10.426 -8.794 7.136 1.00 0.00 H new ATOM 0 HG LEU A 8 7.933 -8.854 7.864 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.215 -10.989 8.853 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.413 -11.104 7.088 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.653 -11.783 8.168 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.612 -9.466 10.163 1.00 0.00 H new ATOM 0 HD22 LEU A 8 10.109 -10.181 9.520 1.00 0.00 H new ATOM 0 HD23 LEU A 8 9.823 -8.431 9.370 1.00 0.00 H new ATOM 109 N GLY A 9 7.154 -10.497 4.794 1.00 0.00 N ATOM 110 CA GLY A 9 6.422 -11.602 4.222 1.00 0.00 C ATOM 111 C GLY A 9 5.196 -11.119 3.494 1.00 0.00 C ATOM 112 O GLY A 9 4.815 -9.957 3.625 1.00 0.00 O ATOM 0 H GLY A 9 6.575 -9.712 5.093 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.065 -12.151 3.534 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.131 -12.297 5.010 1.00 0.00 H new ATOM 116 N TYR A 10 4.592 -11.987 2.710 1.00 0.00 N ATOM 117 CA TYR A 10 3.364 -11.647 2.017 1.00 0.00 C ATOM 118 C TYR A 10 2.248 -12.588 2.460 1.00 0.00 C ATOM 119 O TYR A 10 2.405 -13.343 3.417 1.00 0.00 O ATOM 120 CB TYR A 10 3.542 -11.744 0.502 1.00 0.00 C ATOM 121 CG TYR A 10 4.634 -10.867 -0.082 1.00 0.00 C ATOM 122 CD1 TYR A 10 5.939 -11.332 -0.164 1.00 0.00 C ATOM 123 CD2 TYR A 10 4.361 -9.590 -0.576 1.00 0.00 C ATOM 124 CE1 TYR A 10 6.941 -10.561 -0.716 1.00 0.00 C ATOM 125 CE2 TYR A 10 5.358 -8.822 -1.135 1.00 0.00 C ATOM 126 CZ TYR A 10 6.644 -9.307 -1.202 1.00 0.00 C ATOM 127 OH TYR A 10 7.629 -8.537 -1.768 1.00 0.00 O ATOM 0 H TYR A 10 4.930 -12.933 2.536 1.00 0.00 H new ATOM 0 HA TYR A 10 3.104 -10.619 2.268 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.755 -12.781 0.244 1.00 0.00 H new ATOM 0 HB3 TYR A 10 2.597 -11.485 0.025 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.175 -12.317 0.212 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.356 -9.200 -0.519 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.952 -10.938 -0.767 1.00 0.00 H new ATOM 0 HE2 TYR A 10 5.131 -7.839 -1.521 1.00 0.00 H new ATOM 0 HH TYR A 10 7.320 -7.610 -1.838 1.00 0.00 H new ATOM 137 N THR A 11 1.136 -12.554 1.749 1.00 0.00 N ATOM 138 CA THR A 11 -0.014 -13.378 2.078 1.00 0.00 C ATOM 139 C THR A 11 -0.495 -14.146 0.842 1.00 0.00 C ATOM 140 O THR A 11 -0.366 -13.656 -0.278 1.00 0.00 O ATOM 141 CB THR A 11 -1.157 -12.500 2.636 1.00 0.00 C ATOM 142 OG1 THR A 11 -2.215 -13.316 3.149 1.00 0.00 O ATOM 143 CG2 THR A 11 -1.706 -11.572 1.564 1.00 0.00 C ATOM 0 H THR A 11 1.004 -11.958 0.932 1.00 0.00 H new ATOM 0 HA THR A 11 0.283 -14.098 2.841 1.00 0.00 H new ATOM 0 HB THR A 11 -0.745 -11.897 3.445 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.843 -13.993 3.752 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.509 -10.966 1.984 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.910 -10.921 1.204 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.094 -12.163 0.735 1.00 0.00 H new ATOM 151 N ASP A 12 -1.039 -15.342 1.044 1.00 0.00 N ATOM 152 CA ASP A 12 -1.566 -16.143 -0.060 1.00 0.00 C ATOM 153 C ASP A 12 -3.087 -16.139 -0.009 1.00 0.00 C ATOM 154 O ASP A 12 -3.724 -17.177 0.206 1.00 0.00 O ATOM 155 CB ASP A 12 -1.053 -17.589 0.003 1.00 0.00 C ATOM 156 CG ASP A 12 0.448 -17.705 -0.182 1.00 0.00 C ATOM 157 OD1 ASP A 12 1.189 -17.488 0.802 1.00 0.00 O ATOM 158 OD2 ASP A 12 0.895 -18.053 -1.295 1.00 0.00 O ATOM 0 H ASP A 12 -1.127 -15.779 1.961 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.222 -15.702 -0.996 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.327 -18.022 0.965 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.553 -18.178 -0.766 1.00 0.00 H new ATOM 163 N ARG A 13 -3.668 -14.960 -0.161 1.00 0.00 N ATOM 164 CA ARG A 13 -5.109 -14.795 -0.038 1.00 0.00 C ATOM 165 C ARG A 13 -5.707 -14.016 -1.187 1.00 0.00 C ATOM 166 O ARG A 13 -4.996 -13.498 -2.038 1.00 0.00 O ATOM 167 CB ARG A 13 -5.443 -14.065 1.257 1.00 0.00 C ATOM 168 CG ARG A 13 -5.842 -15.000 2.386 1.00 0.00 C ATOM 169 CD ARG A 13 -6.021 -14.268 3.707 1.00 0.00 C ATOM 170 NE ARG A 13 -4.763 -13.701 4.189 1.00 0.00 N ATOM 171 CZ ARG A 13 -4.495 -13.435 5.466 1.00 0.00 C ATOM 172 NH1 ARG A 13 -5.398 -13.672 6.411 1.00 0.00 N ATOM 173 NH2 ARG A 13 -3.313 -12.937 5.797 1.00 0.00 N ATOM 0 H ARG A 13 -3.162 -14.099 -0.371 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.536 -15.798 -0.044 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.579 -13.478 1.569 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.256 -13.363 1.071 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.772 -15.505 2.125 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.081 -15.772 2.501 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.755 -13.472 3.585 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.419 -14.956 4.453 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.040 -13.495 3.499 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.307 -14.061 6.162 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.182 -13.465 7.386 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.614 -12.759 5.075 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.102 -12.731 6.773 1.00 0.00 H new ATOM 187 N ILE A 14 -7.031 -13.963 -1.191 1.00 0.00 N ATOM 188 CA ILE A 14 -7.783 -13.027 -2.003 1.00 0.00 C ATOM 189 C ILE A 14 -8.669 -12.188 -1.079 1.00 0.00 C ATOM 190 O ILE A 14 -9.781 -12.586 -0.732 1.00 0.00 O ATOM 191 CB ILE A 14 -8.664 -13.740 -3.058 1.00 0.00 C ATOM 192 CG1 ILE A 14 -7.799 -14.441 -4.117 1.00 0.00 C ATOM 193 CG2 ILE A 14 -9.629 -12.750 -3.713 1.00 0.00 C ATOM 194 CD1 ILE A 14 -7.809 -13.763 -5.469 1.00 0.00 C ATOM 0 H ILE A 14 -7.616 -14.576 -0.624 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.076 -12.400 -2.546 1.00 0.00 H new ATOM 0 HB ILE A 14 -9.251 -14.503 -2.547 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.772 -14.493 -3.756 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -8.147 -15.467 -4.234 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.239 -13.271 -4.451 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.275 -12.313 -2.951 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -9.062 -11.959 -4.204 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.175 -14.319 -6.160 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -8.828 -13.735 -5.855 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -7.431 -12.746 -5.369 1.00 0.00 H new ATOM 206 N LEU A 15 -8.150 -11.057 -0.629 1.00 0.00 N ATOM 207 CA LEU A 15 -8.932 -10.144 0.199 1.00 0.00 C ATOM 208 C LEU A 15 -9.671 -9.178 -0.702 1.00 0.00 C ATOM 209 O LEU A 15 -9.413 -9.114 -1.896 1.00 0.00 O ATOM 210 CB LEU A 15 -8.058 -9.366 1.196 1.00 0.00 C ATOM 211 CG LEU A 15 -7.362 -10.201 2.277 1.00 0.00 C ATOM 212 CD1 LEU A 15 -8.343 -11.156 2.943 1.00 0.00 C ATOM 213 CD2 LEU A 15 -6.168 -10.950 1.706 1.00 0.00 C ATOM 0 H LEU A 15 -7.197 -10.748 -0.820 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.635 -10.736 0.785 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.295 -8.826 0.635 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.681 -8.619 1.688 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.990 -9.518 3.041 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.824 -11.737 3.706 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.148 -10.586 3.406 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.760 -11.830 2.195 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.694 -11.534 2.495 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.503 -11.617 0.912 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.450 -10.236 1.301 1.00 0.00 H new ATOM 225 N HIS A 16 -10.620 -8.453 -0.156 1.00 0.00 N ATOM 226 CA HIS A 16 -11.447 -7.589 -0.977 1.00 0.00 C ATOM 227 C HIS A 16 -11.575 -6.209 -0.388 1.00 0.00 C ATOM 228 O HIS A 16 -11.267 -5.997 0.783 1.00 0.00 O ATOM 229 CB HIS A 16 -12.839 -8.172 -1.117 1.00 0.00 C ATOM 230 CG HIS A 16 -12.901 -9.481 -1.812 1.00 0.00 C ATOM 231 ND1 HIS A 16 -14.012 -10.264 -1.757 1.00 0.00 N ATOM 232 CD2 HIS A 16 -12.008 -10.135 -2.598 1.00 0.00 C ATOM 233 CE1 HIS A 16 -13.824 -11.336 -2.471 1.00 0.00 C ATOM 234 NE2 HIS A 16 -12.617 -11.295 -2.999 1.00 0.00 N ATOM 0 H HIS A 16 -10.840 -8.441 0.840 1.00 0.00 H new ATOM 0 HA HIS A 16 -10.960 -7.517 -1.949 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -13.272 -8.284 -0.123 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -13.463 -7.460 -1.658 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -11.013 -9.805 -2.857 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -14.542 -12.131 -2.609 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -12.206 -12.006 -3.604 1.00 0.00 H new ATOM 243 N PRO A 17 -12.081 -5.254 -1.184 1.00 0.00 N ATOM 244 CA PRO A 17 -12.515 -3.965 -0.659 1.00 0.00 C ATOM 245 C PRO A 17 -13.632 -4.187 0.358 1.00 0.00 C ATOM 246 O PRO A 17 -13.880 -3.362 1.237 1.00 0.00 O ATOM 247 CB PRO A 17 -13.031 -3.212 -1.893 1.00 0.00 C ATOM 248 CG PRO A 17 -13.258 -4.261 -2.931 1.00 0.00 C ATOM 249 CD PRO A 17 -12.267 -5.351 -2.645 1.00 0.00 C ATOM 0 HA PRO A 17 -11.726 -3.413 -0.149 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -13.953 -2.675 -1.669 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -12.306 -2.473 -2.234 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -14.279 -4.640 -2.885 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -13.114 -3.856 -3.933 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -12.647 -6.329 -2.940 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -11.331 -5.197 -3.182 1.00 0.00 H new ATOM 257 N LYS A 18 -14.272 -5.355 0.216 1.00 0.00 N ATOM 258 CA LYS A 18 -15.267 -5.872 1.154 1.00 0.00 C ATOM 259 C LYS A 18 -14.718 -5.888 2.583 1.00 0.00 C ATOM 260 O LYS A 18 -15.469 -5.807 3.553 1.00 0.00 O ATOM 261 CB LYS A 18 -15.645 -7.315 0.754 1.00 0.00 C ATOM 262 CG LYS A 18 -16.196 -7.470 -0.653 1.00 0.00 C ATOM 263 CD LYS A 18 -16.897 -8.807 -0.815 1.00 0.00 C ATOM 264 CE LYS A 18 -17.353 -9.032 -2.244 1.00 0.00 C ATOM 265 NZ LYS A 18 -18.162 -10.268 -2.376 1.00 0.00 N ATOM 0 H LYS A 18 -14.106 -5.978 -0.574 1.00 0.00 H new ATOM 0 HA LYS A 18 -16.141 -5.222 1.118 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -14.762 -7.946 0.853 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -16.386 -7.689 1.461 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -16.894 -6.660 -0.866 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -15.385 -7.390 -1.377 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -16.222 -9.610 -0.518 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -17.758 -8.850 -0.147 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -17.940 -8.176 -2.577 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -16.483 -9.096 -2.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -18.455 -10.387 -3.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -17.594 -11.088 -2.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -19.006 -10.197 -1.772 1.00 0.00 H new ATOM 279 N PHE A 19 -13.396 -6.005 2.706 1.00 0.00 N ATOM 280 CA PHE A 19 -12.768 -6.160 4.011 1.00 0.00 C ATOM 281 C PHE A 19 -11.691 -5.108 4.255 1.00 0.00 C ATOM 282 O PHE A 19 -11.045 -5.120 5.296 1.00 0.00 O ATOM 283 CB PHE A 19 -12.133 -7.547 4.123 1.00 0.00 C ATOM 284 CG PHE A 19 -13.069 -8.684 3.818 1.00 0.00 C ATOM 285 CD1 PHE A 19 -13.823 -9.266 4.822 1.00 0.00 C ATOM 286 CD2 PHE A 19 -13.203 -9.163 2.522 1.00 0.00 C ATOM 287 CE1 PHE A 19 -14.687 -10.309 4.544 1.00 0.00 C ATOM 288 CE2 PHE A 19 -14.063 -10.205 2.239 1.00 0.00 C ATOM 289 CZ PHE A 19 -14.811 -10.775 3.248 1.00 0.00 C ATOM 0 H PHE A 19 -12.745 -5.995 1.921 1.00 0.00 H new ATOM 0 HA PHE A 19 -13.549 -6.035 4.761 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -11.282 -7.600 3.443 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -11.743 -7.674 5.133 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -13.735 -8.901 5.835 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -12.627 -8.715 1.725 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -15.264 -10.759 5.338 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -14.150 -10.574 1.228 1.00 0.00 H new ATOM 0 HZ PHE A 19 -15.492 -11.583 3.026 1.00 0.00 H new ATOM 299 N ILE A 20 -11.502 -4.201 3.307 1.00 0.00 N ATOM 300 CA ILE A 20 -10.410 -3.231 3.388 1.00 0.00 C ATOM 301 C ILE A 20 -10.932 -1.836 3.721 1.00 0.00 C ATOM 302 O ILE A 20 -11.797 -1.300 3.027 1.00 0.00 O ATOM 303 CB ILE A 20 -9.587 -3.198 2.073 1.00 0.00 C ATOM 304 CG1 ILE A 20 -8.678 -4.428 1.982 1.00 0.00 C ATOM 305 CG2 ILE A 20 -8.753 -1.924 1.983 1.00 0.00 C ATOM 306 CD1 ILE A 20 -8.407 -4.882 0.570 1.00 0.00 C ATOM 0 H ILE A 20 -12.086 -4.113 2.475 1.00 0.00 H new ATOM 0 HA ILE A 20 -9.752 -3.552 4.195 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.286 -3.211 1.237 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.729 -4.204 2.470 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -9.135 -5.248 2.536 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -8.186 -1.926 1.052 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -9.412 -1.056 2.005 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.065 -1.879 2.827 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -7.757 -5.757 0.588 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -9.348 -5.139 0.084 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.920 -4.079 0.017 1.00 0.00 H new ATOM 318 N VAL A 21 -10.410 -1.265 4.802 1.00 0.00 N ATOM 319 CA VAL A 21 -10.767 0.091 5.206 1.00 0.00 C ATOM 320 C VAL A 21 -9.549 1.014 5.165 1.00 0.00 C ATOM 321 O VAL A 21 -9.682 2.241 5.169 1.00 0.00 O ATOM 322 CB VAL A 21 -11.399 0.126 6.619 1.00 0.00 C ATOM 323 CG1 VAL A 21 -12.758 -0.555 6.612 1.00 0.00 C ATOM 324 CG2 VAL A 21 -10.478 -0.520 7.644 1.00 0.00 C ATOM 0 H VAL A 21 -9.736 -1.722 5.416 1.00 0.00 H new ATOM 0 HA VAL A 21 -11.510 0.446 4.492 1.00 0.00 H new ATOM 0 HB VAL A 21 -11.538 1.169 6.903 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -13.187 -0.521 7.613 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -13.420 -0.040 5.916 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -12.643 -1.594 6.302 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.945 -0.482 8.628 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.298 -1.559 7.367 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.530 0.018 7.672 1.00 0.00 H new ATOM 334 N GLY A 22 -8.362 0.414 5.114 1.00 0.00 N ATOM 335 CA GLY A 22 -7.130 1.178 5.036 1.00 0.00 C ATOM 336 C GLY A 22 -6.136 0.523 4.100 1.00 0.00 C ATOM 337 O GLY A 22 -6.243 -0.668 3.821 1.00 0.00 O ATOM 0 H GLY A 22 -8.232 -0.598 5.126 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.347 2.189 4.690 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.692 1.269 6.030 1.00 0.00 H new ATOM 341 N PHE A 23 -5.165 1.286 3.626 1.00 0.00 N ATOM 342 CA PHE A 23 -4.213 0.802 2.649 1.00 0.00 C ATOM 343 C PHE A 23 -2.919 1.600 2.721 1.00 0.00 C ATOM 344 O PHE A 23 -2.924 2.825 2.828 1.00 0.00 O ATOM 345 CB PHE A 23 -4.873 0.899 1.292 1.00 0.00 C ATOM 346 CG PHE A 23 -3.932 1.112 0.181 1.00 0.00 C ATOM 347 CD1 PHE A 23 -3.269 0.051 -0.386 1.00 0.00 C ATOM 348 CD2 PHE A 23 -3.720 2.381 -0.292 1.00 0.00 C ATOM 349 CE1 PHE A 23 -2.401 0.255 -1.421 1.00 0.00 C ATOM 350 CE2 PHE A 23 -2.849 2.595 -1.328 1.00 0.00 C ATOM 351 CZ PHE A 23 -2.191 1.525 -1.891 1.00 0.00 C ATOM 0 H PHE A 23 -5.017 2.255 3.909 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.939 -0.234 2.846 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -5.436 -0.016 1.107 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -5.592 1.718 1.307 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.435 -0.949 -0.012 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.241 3.215 0.154 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.883 -0.581 -1.867 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.680 3.595 -1.700 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.505 1.688 -2.709 1.00 0.00 H new ATOM 361 N THR A 24 -1.818 0.874 2.711 1.00 0.00 N ATOM 362 CA THR A 24 -0.492 1.461 2.736 1.00 0.00 C ATOM 363 C THR A 24 0.401 0.702 1.756 1.00 0.00 C ATOM 364 O THR A 24 0.355 -0.523 1.700 1.00 0.00 O ATOM 365 CB THR A 24 0.119 1.417 4.153 1.00 0.00 C ATOM 366 OG1 THR A 24 -0.774 2.053 5.079 1.00 0.00 O ATOM 367 CG2 THR A 24 1.471 2.120 4.194 1.00 0.00 C ATOM 0 H THR A 24 -1.818 -0.146 2.685 1.00 0.00 H new ATOM 0 HA THR A 24 -0.566 2.509 2.444 1.00 0.00 H new ATOM 0 HB THR A 24 0.266 0.373 4.428 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.070 1.401 5.748 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.876 2.072 5.205 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.158 1.629 3.505 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.348 3.163 3.902 1.00 0.00 H new ATOM 375 N ARG A 25 1.183 1.415 0.965 1.00 0.00 N ATOM 376 CA ARG A 25 1.998 0.775 -0.063 1.00 0.00 C ATOM 377 C ARG A 25 3.496 0.963 0.198 1.00 0.00 C ATOM 378 O ARG A 25 3.999 2.087 0.236 1.00 0.00 O ATOM 379 CB ARG A 25 1.603 1.313 -1.448 1.00 0.00 C ATOM 380 CG ARG A 25 1.784 2.820 -1.606 1.00 0.00 C ATOM 381 CD ARG A 25 0.848 3.410 -2.649 1.00 0.00 C ATOM 382 NE ARG A 25 1.135 2.955 -4.011 1.00 0.00 N ATOM 383 CZ ARG A 25 1.164 3.774 -5.069 1.00 0.00 C ATOM 384 NH1 ARG A 25 1.002 5.082 -4.895 1.00 0.00 N ATOM 385 NH2 ARG A 25 1.364 3.289 -6.289 1.00 0.00 N ATOM 0 H ARG A 25 1.274 2.430 1.010 1.00 0.00 H new ATOM 0 HA ARG A 25 1.807 -0.298 -0.032 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.198 0.805 -2.207 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.560 1.061 -1.640 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.608 3.307 -0.647 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.816 3.032 -1.886 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.179 3.148 -2.395 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.917 4.497 -2.615 1.00 0.00 H new ATOM 0 HE ARG A 25 1.322 1.964 -4.161 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.856 5.458 -3.958 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.023 5.710 -5.699 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.497 2.287 -6.424 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.385 3.919 -7.091 1.00 0.00 H new ATOM 399 N GLN A 26 4.200 -0.148 0.403 1.00 0.00 N ATOM 400 CA GLN A 26 5.649 -0.125 0.543 1.00 0.00 C ATOM 401 C GLN A 26 6.294 -0.395 -0.800 1.00 0.00 C ATOM 402 O GLN A 26 5.890 -1.315 -1.514 1.00 0.00 O ATOM 403 CB GLN A 26 6.132 -1.160 1.557 1.00 0.00 C ATOM 404 CG GLN A 26 5.612 -0.930 2.960 1.00 0.00 C ATOM 405 CD GLN A 26 4.352 -1.712 3.251 1.00 0.00 C ATOM 406 OE1 GLN A 26 4.524 -2.901 3.805 1.00 0.00 O flip ATOM 407 NE2 GLN A 26 3.241 -1.251 2.999 1.00 0.00 N flip ATOM 0 H GLN A 26 3.786 -1.077 0.476 1.00 0.00 H new ATOM 0 HA GLN A 26 5.936 0.863 0.905 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.826 -2.152 1.224 1.00 0.00 H new ATOM 0 HB3 GLN A 26 7.222 -1.153 1.578 1.00 0.00 H new ATOM 0 HG2 GLN A 26 6.382 -1.210 3.679 1.00 0.00 H new ATOM 0 HG3 GLN A 26 5.416 0.133 3.100 1.00 0.00 H new ATOM 0 HE21 GLN A 26 3.157 -0.329 2.571 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.403 -1.790 3.218 1.00 0.00 H new ATOM 416 N LEU A 27 7.316 0.378 -1.121 1.00 0.00 N ATOM 417 CA LEU A 27 7.892 0.363 -2.459 1.00 0.00 C ATOM 418 C LEU A 27 9.220 -0.376 -2.486 1.00 0.00 C ATOM 419 O LEU A 27 9.913 -0.475 -1.474 1.00 0.00 O ATOM 420 CB LEU A 27 8.095 1.790 -2.988 1.00 0.00 C ATOM 421 CG LEU A 27 6.824 2.622 -3.208 1.00 0.00 C ATOM 422 CD1 LEU A 27 5.749 1.793 -3.896 1.00 0.00 C ATOM 423 CD2 LEU A 27 6.312 3.207 -1.896 1.00 0.00 C ATOM 0 H LEU A 27 7.767 1.026 -0.474 1.00 0.00 H new ATOM 0 HA LEU A 27 7.186 -0.162 -3.102 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.738 2.326 -2.289 1.00 0.00 H new ATOM 0 HB3 LEU A 27 8.633 1.731 -3.934 1.00 0.00 H new ATOM 0 HG LEU A 27 7.078 3.456 -3.862 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.857 2.403 -4.042 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.117 1.451 -4.863 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.502 0.931 -3.276 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.411 3.791 -2.085 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.081 2.398 -1.202 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.077 3.851 -1.462 1.00 0.00 H new ATOM 435 N ALA A 28 9.570 -0.870 -3.669 1.00 0.00 N ATOM 436 CA ALA A 28 10.826 -1.575 -3.882 1.00 0.00 C ATOM 437 C ALA A 28 11.900 -0.607 -4.362 1.00 0.00 C ATOM 438 O ALA A 28 12.966 -1.014 -4.822 1.00 0.00 O ATOM 439 CB ALA A 28 10.627 -2.695 -4.892 1.00 0.00 C ATOM 0 H ALA A 28 8.991 -0.792 -4.505 1.00 0.00 H new ATOM 0 HA ALA A 28 11.153 -2.010 -2.938 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.571 -3.218 -5.046 1.00 0.00 H new ATOM 0 HB2 ALA A 28 9.881 -3.396 -4.516 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.286 -2.275 -5.838 1.00 0.00 H new ATOM 445 N ASN A 29 11.598 0.677 -4.262 1.00 0.00 N ATOM 446 CA ASN A 29 12.541 1.720 -4.631 1.00 0.00 C ATOM 447 C ASN A 29 12.703 2.699 -3.478 1.00 0.00 C ATOM 448 O ASN A 29 13.806 2.902 -2.970 1.00 0.00 O ATOM 449 CB ASN A 29 12.078 2.467 -5.888 1.00 0.00 C ATOM 450 CG ASN A 29 12.032 1.587 -7.124 1.00 0.00 C ATOM 451 OD1 ASN A 29 13.034 1.420 -7.816 1.00 0.00 O ATOM 452 ND2 ASN A 29 10.864 1.038 -7.425 1.00 0.00 N ATOM 0 H ASN A 29 10.700 1.024 -3.926 1.00 0.00 H new ATOM 0 HA ASN A 29 13.500 1.251 -4.849 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.087 2.885 -5.710 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.749 3.306 -6.072 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.774 0.453 -8.256 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.055 1.200 -6.826 1.00 0.00 H new ATOM 459 N GLU A 30 11.601 3.302 -3.062 1.00 0.00 N ATOM 460 CA GLU A 30 11.619 4.223 -1.937 1.00 0.00 C ATOM 461 C GLU A 30 11.058 3.561 -0.682 1.00 0.00 C ATOM 462 O GLU A 30 9.852 3.591 -0.435 1.00 0.00 O ATOM 463 CB GLU A 30 10.828 5.491 -2.277 1.00 0.00 C ATOM 464 CG GLU A 30 11.416 6.263 -3.448 1.00 0.00 C ATOM 465 CD GLU A 30 10.540 7.414 -3.901 1.00 0.00 C ATOM 466 OE1 GLU A 30 9.613 7.180 -4.701 1.00 0.00 O ATOM 467 OE2 GLU A 30 10.791 8.563 -3.481 1.00 0.00 O ATOM 0 H GLU A 30 10.683 3.170 -3.486 1.00 0.00 H new ATOM 0 HA GLU A 30 12.654 4.500 -1.737 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.798 5.219 -2.509 1.00 0.00 H new ATOM 0 HB3 GLU A 30 10.797 6.139 -1.401 1.00 0.00 H new ATOM 0 HG2 GLU A 30 12.396 6.649 -3.166 1.00 0.00 H new ATOM 0 HG3 GLU A 30 11.571 5.581 -4.284 1.00 0.00 H new ATOM 474 N GLY A 31 11.939 2.920 0.079 1.00 0.00 N ATOM 475 CA GLY A 31 11.539 2.314 1.333 1.00 0.00 C ATOM 476 C GLY A 31 12.233 0.991 1.569 1.00 0.00 C ATOM 477 O GLY A 31 13.001 0.841 2.516 1.00 0.00 O ATOM 0 H GLY A 31 12.926 2.810 -0.153 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.767 2.994 2.154 1.00 0.00 H new ATOM 0 HA3 GLY A 31 10.460 2.163 1.335 1.00 0.00 H new ATOM 481 N CYS A 32 11.965 0.038 0.695 1.00 0.00 N ATOM 482 CA CYS A 32 12.546 -1.287 0.801 1.00 0.00 C ATOM 483 C CYS A 32 13.132 -1.692 -0.541 1.00 0.00 C ATOM 484 O CYS A 32 12.933 -1.003 -1.538 1.00 0.00 O ATOM 485 CB CYS A 32 11.473 -2.289 1.222 1.00 0.00 C ATOM 486 SG CYS A 32 12.077 -3.977 1.565 1.00 0.00 S ATOM 0 H CYS A 32 11.342 0.160 -0.104 1.00 0.00 H new ATOM 0 HA CYS A 32 13.337 -1.277 1.551 1.00 0.00 H new ATOM 0 HB2 CYS A 32 10.975 -1.910 2.115 1.00 0.00 H new ATOM 0 HB3 CYS A 32 10.720 -2.343 0.436 1.00 0.00 H new ATOM 491 N ASP A 33 13.857 -2.798 -0.575 1.00 0.00 N ATOM 492 CA ASP A 33 14.308 -3.347 -1.843 1.00 0.00 C ATOM 493 C ASP A 33 13.225 -4.252 -2.420 1.00 0.00 C ATOM 494 O ASP A 33 13.198 -4.524 -3.621 1.00 0.00 O ATOM 495 CB ASP A 33 15.636 -4.101 -1.687 1.00 0.00 C ATOM 496 CG ASP A 33 15.595 -5.172 -0.614 1.00 0.00 C ATOM 497 OD1 ASP A 33 15.606 -4.817 0.584 1.00 0.00 O ATOM 498 OD2 ASP A 33 15.581 -6.374 -0.958 1.00 0.00 O ATOM 0 H ASP A 33 14.143 -3.327 0.249 1.00 0.00 H new ATOM 0 HA ASP A 33 14.489 -2.525 -2.536 1.00 0.00 H new ATOM 0 HB2 ASP A 33 15.899 -4.561 -2.640 1.00 0.00 H new ATOM 0 HB3 ASP A 33 16.425 -3.388 -1.449 1.00 0.00 H new ATOM 503 N ILE A 34 12.327 -4.703 -1.549 1.00 0.00 N ATOM 504 CA ILE A 34 11.132 -5.415 -1.979 1.00 0.00 C ATOM 505 C ILE A 34 9.911 -4.537 -1.704 1.00 0.00 C ATOM 506 O ILE A 34 10.023 -3.517 -1.034 1.00 0.00 O ATOM 507 CB ILE A 34 10.970 -6.796 -1.277 1.00 0.00 C ATOM 508 CG1 ILE A 34 10.066 -6.699 -0.043 1.00 0.00 C ATOM 509 CG2 ILE A 34 12.330 -7.341 -0.867 1.00 0.00 C ATOM 510 CD1 ILE A 34 9.777 -8.037 0.606 1.00 0.00 C ATOM 0 H ILE A 34 12.406 -4.587 -0.539 1.00 0.00 H new ATOM 0 HA ILE A 34 11.226 -5.619 -3.046 1.00 0.00 H new ATOM 0 HB ILE A 34 10.503 -7.474 -1.991 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.536 -6.043 0.690 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.123 -6.233 -0.330 1.00 0.00 H new ATOM 0 HG21 ILE A 34 12.203 -8.307 -0.377 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.955 -7.462 -1.752 1.00 0.00 H new ATOM 0 HG23 ILE A 34 12.808 -6.645 -0.178 1.00 0.00 H new ATOM 0 HD11 ILE A 34 9.132 -7.889 1.472 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.278 -8.689 -0.111 1.00 0.00 H new ATOM 0 HD13 ILE A 34 10.713 -8.497 0.925 1.00 0.00 H new ATOM 522 N ASN A 35 8.757 -4.915 -2.209 1.00 0.00 N ATOM 523 CA ASN A 35 7.560 -4.106 -2.017 1.00 0.00 C ATOM 524 C ASN A 35 6.418 -4.932 -1.440 1.00 0.00 C ATOM 525 O ASN A 35 6.291 -6.117 -1.729 1.00 0.00 O ATOM 526 CB ASN A 35 7.133 -3.459 -3.345 1.00 0.00 C ATOM 527 CG ASN A 35 7.134 -4.427 -4.526 1.00 0.00 C ATOM 528 OD1 ASN A 35 6.943 -5.629 -4.372 1.00 0.00 O ATOM 529 ND2 ASN A 35 7.341 -3.899 -5.725 1.00 0.00 N ATOM 0 H ASN A 35 8.616 -5.767 -2.751 1.00 0.00 H new ATOM 0 HA ASN A 35 7.800 -3.320 -1.301 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.133 -3.040 -3.230 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.803 -2.628 -3.567 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.344 -4.496 -6.552 1.00 0.00 H new ATOM 0 HD22 ASN A 35 7.497 -2.895 -5.820 1.00 0.00 H new ATOM 536 N ALA A 36 5.612 -4.313 -0.593 1.00 0.00 N ATOM 537 CA ALA A 36 4.416 -4.959 -0.074 1.00 0.00 C ATOM 538 C ALA A 36 3.281 -3.954 0.050 1.00 0.00 C ATOM 539 O ALA A 36 3.515 -2.781 0.326 1.00 0.00 O ATOM 540 CB ALA A 36 4.687 -5.616 1.271 1.00 0.00 C ATOM 0 H ALA A 36 5.763 -3.364 -0.250 1.00 0.00 H new ATOM 0 HA ALA A 36 4.122 -5.737 -0.778 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.775 -6.091 1.634 1.00 0.00 H new ATOM 0 HB2 ALA A 36 5.468 -6.368 1.158 1.00 0.00 H new ATOM 0 HB3 ALA A 36 5.012 -4.860 1.986 1.00 0.00 H new ATOM 546 N ILE A 37 2.064 -4.419 -0.162 1.00 0.00 N ATOM 547 CA ILE A 37 0.887 -3.580 -0.050 1.00 0.00 C ATOM 548 C ILE A 37 0.117 -3.933 1.219 1.00 0.00 C ATOM 549 O ILE A 37 -0.571 -4.947 1.272 1.00 0.00 O ATOM 550 CB ILE A 37 -0.036 -3.757 -1.276 1.00 0.00 C ATOM 551 CG1 ILE A 37 0.703 -3.397 -2.571 1.00 0.00 C ATOM 552 CG2 ILE A 37 -1.289 -2.919 -1.125 1.00 0.00 C ATOM 553 CD1 ILE A 37 1.210 -1.966 -2.619 1.00 0.00 C ATOM 0 H ILE A 37 1.864 -5.386 -0.416 1.00 0.00 H new ATOM 0 HA ILE A 37 1.213 -2.541 -0.006 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.329 -4.805 -1.333 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.548 -4.075 -2.695 1.00 0.00 H new ATOM 0 HG13 ILE A 37 0.035 -3.563 -3.416 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.926 -3.057 -1.998 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.828 -3.229 -0.230 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.015 -1.868 -1.038 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.720 -1.792 -3.566 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.369 -1.279 -2.529 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.905 -1.799 -1.796 1.00 0.00 H new ATOM 565 N ILE A 38 0.248 -3.122 2.252 1.00 0.00 N ATOM 566 CA ILE A 38 -0.471 -3.378 3.489 1.00 0.00 C ATOM 567 C ILE A 38 -1.923 -2.932 3.378 1.00 0.00 C ATOM 568 O ILE A 38 -2.223 -1.737 3.398 1.00 0.00 O ATOM 569 CB ILE A 38 0.175 -2.680 4.708 1.00 0.00 C ATOM 570 CG1 ILE A 38 1.561 -3.256 4.989 1.00 0.00 C ATOM 571 CG2 ILE A 38 -0.704 -2.833 5.943 1.00 0.00 C ATOM 572 CD1 ILE A 38 2.272 -2.592 6.153 1.00 0.00 C ATOM 0 H ILE A 38 0.838 -2.290 2.262 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.423 -4.455 3.648 1.00 0.00 H new ATOM 0 HB ILE A 38 0.274 -1.620 4.473 1.00 0.00 H new ATOM 0 HG12 ILE A 38 1.467 -4.323 5.193 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.175 -3.155 4.094 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.232 -2.335 6.790 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -1.678 -2.382 5.754 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.832 -3.891 6.170 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.250 -3.053 6.293 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.398 -1.530 5.944 1.00 0.00 H new ATOM 0 HD13 ILE A 38 1.679 -2.715 7.060 1.00 0.00 H new ATOM 584 N PHE A 39 -2.819 -3.893 3.240 1.00 0.00 N ATOM 585 CA PHE A 39 -4.239 -3.607 3.327 1.00 0.00 C ATOM 586 C PHE A 39 -4.680 -3.722 4.775 1.00 0.00 C ATOM 587 O PHE A 39 -4.542 -4.774 5.399 1.00 0.00 O ATOM 588 CB PHE A 39 -5.072 -4.550 2.458 1.00 0.00 C ATOM 589 CG PHE A 39 -4.914 -4.341 0.977 1.00 0.00 C ATOM 590 CD1 PHE A 39 -4.921 -3.066 0.418 1.00 0.00 C ATOM 591 CD2 PHE A 39 -4.776 -5.434 0.140 1.00 0.00 C ATOM 592 CE1 PHE A 39 -4.785 -2.900 -0.952 1.00 0.00 C ATOM 593 CE2 PHE A 39 -4.644 -5.273 -1.220 1.00 0.00 C ATOM 594 CZ PHE A 39 -4.649 -4.008 -1.767 1.00 0.00 C ATOM 0 H PHE A 39 -2.590 -4.872 3.068 1.00 0.00 H new ATOM 0 HA PHE A 39 -4.402 -2.595 2.957 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -4.801 -5.578 2.697 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -6.123 -4.429 2.718 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -5.033 -2.201 1.055 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.772 -6.429 0.561 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -4.785 -1.909 -1.381 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -4.537 -6.137 -1.859 1.00 0.00 H new ATOM 0 HZ PHE A 39 -4.546 -3.882 -2.835 1.00 0.00 H new ATOM 604 N HIS A 40 -5.195 -2.635 5.310 1.00 0.00 N ATOM 605 CA HIS A 40 -5.648 -2.614 6.688 1.00 0.00 C ATOM 606 C HIS A 40 -7.110 -3.015 6.700 1.00 0.00 C ATOM 607 O HIS A 40 -7.979 -2.243 6.285 1.00 0.00 O ATOM 608 CB HIS A 40 -5.455 -1.225 7.321 1.00 0.00 C ATOM 609 CG HIS A 40 -4.089 -0.643 7.102 1.00 0.00 C ATOM 610 ND1 HIS A 40 -3.155 -0.476 8.100 1.00 0.00 N ATOM 611 CD2 HIS A 40 -3.509 -0.174 5.975 1.00 0.00 C ATOM 612 CE1 HIS A 40 -2.063 0.066 7.585 1.00 0.00 C ATOM 613 NE2 HIS A 40 -2.257 0.260 6.302 1.00 0.00 N ATOM 0 H HIS A 40 -5.311 -1.752 4.812 1.00 0.00 H new ATOM 0 HA HIS A 40 -5.058 -3.312 7.282 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -6.200 -0.543 6.911 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -5.642 -1.295 8.393 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -3.284 -0.729 9.080 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -3.956 -0.147 4.992 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -1.163 0.308 8.130 1.00 0.00 H new ATOM 622 N THR A 41 -7.371 -4.237 7.123 1.00 0.00 N ATOM 623 CA THR A 41 -8.707 -4.788 7.045 1.00 0.00 C ATOM 624 C THR A 41 -9.623 -4.193 8.096 1.00 0.00 C ATOM 625 O THR A 41 -9.169 -3.616 9.084 1.00 0.00 O ATOM 626 CB THR A 41 -8.694 -6.320 7.185 1.00 0.00 C ATOM 627 OG1 THR A 41 -8.088 -6.699 8.429 1.00 0.00 O ATOM 628 CG2 THR A 41 -7.946 -6.960 6.021 1.00 0.00 C ATOM 0 H THR A 41 -6.675 -4.866 7.524 1.00 0.00 H new ATOM 0 HA THR A 41 -9.092 -4.526 6.059 1.00 0.00 H new ATOM 0 HB THR A 41 -9.724 -6.675 7.171 1.00 0.00 H new ATOM 0 HG1 THR A 41 -7.127 -6.510 8.396 1.00 0.00 H new ATOM 0 HG21 THR A 41 -7.948 -8.044 6.139 1.00 0.00 H new ATOM 0 HG22 THR A 41 -8.436 -6.696 5.084 1.00 0.00 H new ATOM 0 HG23 THR A 41 -6.918 -6.599 6.007 1.00 0.00 H new ATOM 636 N LYS A 42 -10.921 -4.345 7.868 1.00 0.00 N ATOM 637 CA LYS A 42 -11.925 -3.985 8.837 1.00 0.00 C ATOM 638 C LYS A 42 -11.840 -4.933 10.029 1.00 0.00 C ATOM 639 O LYS A 42 -12.550 -4.782 11.015 1.00 0.00 O ATOM 640 CB LYS A 42 -13.308 -4.043 8.185 1.00 0.00 C ATOM 641 CG LYS A 42 -13.754 -5.438 7.782 1.00 0.00 C ATOM 642 CD LYS A 42 -15.157 -5.422 7.191 1.00 0.00 C ATOM 643 CE LYS A 42 -15.607 -6.815 6.787 1.00 0.00 C ATOM 644 NZ LYS A 42 -16.993 -6.822 6.255 1.00 0.00 N ATOM 0 H LYS A 42 -11.299 -4.724 7.000 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.756 -2.968 9.192 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -14.040 -3.626 8.877 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -13.306 -3.406 7.301 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -13.055 -5.849 7.054 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -13.731 -6.095 8.652 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -15.855 -5.010 7.920 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -15.179 -4.765 6.322 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -14.927 -7.210 6.032 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -15.547 -7.479 7.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -17.381 -7.785 6.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -17.584 -6.178 6.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -16.986 -6.507 5.264 1.00 0.00 H new ATOM 658 N LYS A 43 -10.948 -5.909 9.916 1.00 0.00 N ATOM 659 CA LYS A 43 -10.693 -6.850 10.983 1.00 0.00 C ATOM 660 C LYS A 43 -9.490 -6.371 11.802 1.00 0.00 C ATOM 661 O LYS A 43 -8.971 -7.093 12.655 1.00 0.00 O ATOM 662 CB LYS A 43 -10.445 -8.248 10.400 1.00 0.00 C ATOM 663 CG LYS A 43 -10.577 -9.370 11.419 1.00 0.00 C ATOM 664 CD LYS A 43 -10.249 -10.730 10.814 1.00 0.00 C ATOM 665 CE LYS A 43 -11.210 -11.116 9.694 1.00 0.00 C ATOM 666 NZ LYS A 43 -12.597 -11.356 10.181 1.00 0.00 N ATOM 0 H LYS A 43 -10.385 -6.065 9.080 1.00 0.00 H new ATOM 0 HA LYS A 43 -11.561 -6.910 11.640 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -11.150 -8.423 9.587 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -9.445 -8.279 9.967 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -9.911 -9.177 12.260 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -11.593 -9.384 11.814 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -9.230 -10.716 10.426 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -10.282 -11.489 11.595 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -11.225 -10.324 8.945 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -10.843 -12.015 9.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -13.191 -11.680 9.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -12.583 -12.083 10.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -12.987 -10.473 10.567 1.00 0.00 H new ATOM 680 N LYS A 44 -9.049 -5.145 11.497 1.00 0.00 N ATOM 681 CA LYS A 44 -7.953 -4.461 12.200 1.00 0.00 C ATOM 682 C LYS A 44 -6.579 -4.994 11.797 1.00 0.00 C ATOM 683 O LYS A 44 -5.577 -4.287 11.906 1.00 0.00 O ATOM 684 CB LYS A 44 -8.128 -4.535 13.725 1.00 0.00 C ATOM 685 CG LYS A 44 -9.316 -3.740 14.256 1.00 0.00 C ATOM 686 CD LYS A 44 -9.190 -2.253 13.945 1.00 0.00 C ATOM 687 CE LYS A 44 -7.948 -1.642 14.587 1.00 0.00 C ATOM 688 NZ LYS A 44 -7.835 -0.185 14.305 1.00 0.00 N ATOM 0 H LYS A 44 -9.450 -4.589 10.742 1.00 0.00 H new ATOM 0 HA LYS A 44 -8.002 -3.415 11.896 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -8.244 -5.579 14.016 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -7.218 -4.170 14.202 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.236 -4.126 13.817 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -9.394 -3.880 15.334 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -9.148 -2.110 12.865 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -10.078 -1.731 14.302 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -7.981 -1.801 15.665 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.059 -2.153 14.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.978 0.191 14.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -7.777 -0.034 13.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -8.670 0.307 14.681 1.00 0.00 H new ATOM 702 N LEU A 45 -6.534 -6.227 11.320 1.00 0.00 N ATOM 703 CA LEU A 45 -5.280 -6.850 10.926 1.00 0.00 C ATOM 704 C LEU A 45 -4.727 -6.227 9.650 1.00 0.00 C ATOM 705 O LEU A 45 -5.444 -6.065 8.657 1.00 0.00 O ATOM 706 CB LEU A 45 -5.464 -8.356 10.737 1.00 0.00 C ATOM 707 CG LEU A 45 -5.823 -9.130 12.009 1.00 0.00 C ATOM 708 CD1 LEU A 45 -5.979 -10.611 11.705 1.00 0.00 C ATOM 709 CD2 LEU A 45 -4.765 -8.919 13.084 1.00 0.00 C ATOM 0 H LEU A 45 -7.355 -6.819 11.196 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.561 -6.678 11.727 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -6.247 -8.521 9.997 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.544 -8.770 10.325 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.774 -8.750 12.382 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -6.234 -11.145 12.620 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -6.772 -10.750 10.971 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -5.043 -11.001 11.306 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -5.039 -9.477 13.979 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.800 -9.270 12.719 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.697 -7.858 13.325 1.00 0.00 H new ATOM 721 N SER A 46 -3.455 -5.870 9.702 1.00 0.00 N ATOM 722 CA SER A 46 -2.751 -5.326 8.556 1.00 0.00 C ATOM 723 C SER A 46 -2.181 -6.457 7.702 1.00 0.00 C ATOM 724 O SER A 46 -1.235 -7.135 8.100 1.00 0.00 O ATOM 725 CB SER A 46 -1.636 -4.391 9.037 1.00 0.00 C ATOM 726 OG SER A 46 -0.931 -4.954 10.137 1.00 0.00 O ATOM 0 H SER A 46 -2.882 -5.950 10.542 1.00 0.00 H new ATOM 0 HA SER A 46 -3.446 -4.755 7.941 1.00 0.00 H new ATOM 0 HB2 SER A 46 -0.943 -4.196 8.219 1.00 0.00 H new ATOM 0 HB3 SER A 46 -2.063 -3.431 9.328 1.00 0.00 H new ATOM 0 HG SER A 46 -0.745 -5.899 9.957 1.00 0.00 H new ATOM 732 N VAL A 47 -2.767 -6.663 6.532 1.00 0.00 N ATOM 733 CA VAL A 47 -2.377 -7.767 5.666 1.00 0.00 C ATOM 734 C VAL A 47 -1.301 -7.319 4.685 1.00 0.00 C ATOM 735 O VAL A 47 -1.462 -6.303 4.009 1.00 0.00 O ATOM 736 CB VAL A 47 -3.596 -8.313 4.887 1.00 0.00 C ATOM 737 CG1 VAL A 47 -3.194 -9.469 3.984 1.00 0.00 C ATOM 738 CG2 VAL A 47 -4.689 -8.743 5.854 1.00 0.00 C ATOM 0 H VAL A 47 -3.516 -6.079 6.159 1.00 0.00 H new ATOM 0 HA VAL A 47 -1.979 -8.563 6.296 1.00 0.00 H new ATOM 0 HB VAL A 47 -3.983 -7.514 4.255 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -4.070 -9.834 3.448 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -2.446 -9.128 3.268 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -2.777 -10.275 4.588 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -5.542 -9.125 5.293 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -4.307 -9.524 6.511 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -5.003 -7.888 6.452 1.00 0.00 H new ATOM 748 N CYS A 48 -0.206 -8.069 4.606 1.00 0.00 N ATOM 749 CA CYS A 48 0.864 -7.741 3.684 1.00 0.00 C ATOM 750 C CYS A 48 0.548 -8.333 2.325 1.00 0.00 C ATOM 751 O CYS A 48 0.990 -9.433 1.978 1.00 0.00 O ATOM 752 CB CYS A 48 2.218 -8.233 4.207 1.00 0.00 C ATOM 753 SG CYS A 48 2.740 -7.428 5.760 1.00 0.00 S ATOM 0 H CYS A 48 -0.041 -8.904 5.169 1.00 0.00 H new ATOM 0 HA CYS A 48 0.937 -6.657 3.591 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.167 -9.310 4.366 1.00 0.00 H new ATOM 0 HB3 CYS A 48 2.977 -8.059 3.445 1.00 0.00 H new ATOM 758 N ALA A 49 -0.272 -7.614 1.584 1.00 0.00 N ATOM 759 CA ALA A 49 -0.731 -8.052 0.290 1.00 0.00 C ATOM 760 C ALA A 49 0.398 -7.960 -0.723 1.00 0.00 C ATOM 761 O ALA A 49 1.161 -6.994 -0.734 1.00 0.00 O ATOM 762 CB ALA A 49 -1.928 -7.210 -0.133 1.00 0.00 C ATOM 0 H ALA A 49 -0.638 -6.705 1.868 1.00 0.00 H new ATOM 0 HA ALA A 49 -1.044 -9.095 0.343 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -2.277 -7.539 -1.112 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -2.730 -7.326 0.596 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -1.635 -6.162 -0.187 1.00 0.00 H new ATOM 768 N ASN A 50 0.525 -8.986 -1.550 1.00 0.00 N ATOM 769 CA ASN A 50 1.570 -9.013 -2.554 1.00 0.00 C ATOM 770 C ASN A 50 1.154 -8.119 -3.698 1.00 0.00 C ATOM 771 O ASN A 50 0.065 -8.282 -4.239 1.00 0.00 O ATOM 772 CB ASN A 50 1.856 -10.425 -3.124 1.00 0.00 C ATOM 773 CG ASN A 50 1.333 -11.617 -2.324 1.00 0.00 C ATOM 774 OD1 ASN A 50 1.064 -11.467 -1.035 1.00 0.00 O flip ATOM 775 ND2 ASN A 50 1.157 -12.690 -2.889 1.00 0.00 N flip ATOM 0 H ASN A 50 -0.081 -9.806 -1.544 1.00 0.00 H new ATOM 0 HA ASN A 50 2.484 -8.674 -2.067 1.00 0.00 H new ATOM 0 HB2 ASN A 50 1.431 -10.478 -4.126 1.00 0.00 H new ATOM 0 HB3 ASN A 50 2.935 -10.535 -3.229 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.370 -12.785 -3.882 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.797 -13.489 -2.366 1.00 0.00 H new ATOM 782 N PRO A 51 2.011 -7.168 -4.089 1.00 0.00 N ATOM 783 CA PRO A 51 1.734 -6.277 -5.219 1.00 0.00 C ATOM 784 C PRO A 51 1.639 -7.042 -6.538 1.00 0.00 C ATOM 785 O PRO A 51 1.297 -6.490 -7.578 1.00 0.00 O ATOM 786 CB PRO A 51 2.935 -5.324 -5.240 1.00 0.00 C ATOM 787 CG PRO A 51 3.551 -5.450 -3.889 1.00 0.00 C ATOM 788 CD PRO A 51 3.303 -6.865 -3.458 1.00 0.00 C ATOM 0 HA PRO A 51 0.778 -5.765 -5.108 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.642 -5.597 -6.023 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.622 -4.299 -5.437 1.00 0.00 H new ATOM 0 HG2 PRO A 51 4.619 -5.233 -3.924 1.00 0.00 H new ATOM 0 HG3 PRO A 51 3.105 -4.744 -3.188 1.00 0.00 H new ATOM 0 HD2 PRO A 51 4.090 -7.537 -3.801 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.256 -6.956 -2.373 1.00 0.00 H new ATOM 796 N LYS A 52 1.940 -8.326 -6.456 1.00 0.00 N ATOM 797 CA LYS A 52 1.977 -9.211 -7.606 1.00 0.00 C ATOM 798 C LYS A 52 0.586 -9.721 -7.968 1.00 0.00 C ATOM 799 O LYS A 52 0.295 -10.008 -9.126 1.00 0.00 O ATOM 800 CB LYS A 52 2.882 -10.387 -7.259 1.00 0.00 C ATOM 801 CG LYS A 52 4.281 -9.945 -6.855 1.00 0.00 C ATOM 802 CD LYS A 52 5.247 -11.112 -6.741 1.00 0.00 C ATOM 803 CE LYS A 52 6.609 -10.635 -6.260 1.00 0.00 C ATOM 804 NZ LYS A 52 7.667 -11.667 -6.429 1.00 0.00 N ATOM 0 H LYS A 52 2.169 -8.789 -5.576 1.00 0.00 H new ATOM 0 HA LYS A 52 2.356 -8.664 -8.469 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.435 -10.957 -6.445 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.949 -11.056 -8.117 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.660 -9.233 -7.588 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.232 -9.423 -5.900 1.00 0.00 H new ATOM 0 HD2 LYS A 52 4.850 -11.853 -6.048 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.349 -11.603 -7.709 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.891 -9.737 -6.810 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.542 -10.357 -5.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 8.575 -11.293 -6.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 7.414 -12.516 -5.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.752 -11.915 -7.435 1.00 0.00 H new ATOM 818 N GLN A 53 -0.261 -9.836 -6.965 1.00 0.00 N ATOM 819 CA GLN A 53 -1.588 -10.403 -7.130 1.00 0.00 C ATOM 820 C GLN A 53 -2.508 -9.448 -7.877 1.00 0.00 C ATOM 821 O GLN A 53 -2.559 -8.264 -7.563 1.00 0.00 O ATOM 822 CB GLN A 53 -2.164 -10.686 -5.756 1.00 0.00 C ATOM 823 CG GLN A 53 -1.119 -11.162 -4.771 1.00 0.00 C ATOM 824 CD GLN A 53 -1.660 -11.429 -3.397 1.00 0.00 C ATOM 825 OE1 GLN A 53 -1.694 -10.398 -2.580 1.00 0.00 O flip ATOM 826 NE2 GLN A 53 -2.073 -12.539 -3.079 1.00 0.00 N flip ATOM 0 H GLN A 53 -0.051 -9.540 -6.012 1.00 0.00 H new ATOM 0 HA GLN A 53 -1.510 -11.320 -7.714 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -2.635 -9.782 -5.371 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.946 -11.440 -5.843 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -0.660 -12.073 -5.154 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.330 -10.413 -4.702 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.027 -13.310 -3.745 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.463 -12.691 -2.149 1.00 0.00 H new ATOM 835 N THR A 54 -3.244 -9.964 -8.850 1.00 0.00 N ATOM 836 CA THR A 54 -4.170 -9.142 -9.611 1.00 0.00 C ATOM 837 C THR A 54 -5.307 -8.620 -8.747 1.00 0.00 C ATOM 838 O THR A 54 -5.795 -7.518 -8.972 1.00 0.00 O ATOM 839 CB THR A 54 -4.750 -9.905 -10.803 1.00 0.00 C ATOM 840 OG1 THR A 54 -4.847 -11.299 -10.480 1.00 0.00 O ATOM 841 CG2 THR A 54 -3.887 -9.707 -12.040 1.00 0.00 C ATOM 0 H THR A 54 -3.218 -10.945 -9.130 1.00 0.00 H new ATOM 0 HA THR A 54 -3.593 -8.293 -9.979 1.00 0.00 H new ATOM 0 HB THR A 54 -5.745 -9.517 -11.020 1.00 0.00 H new ATOM 0 HG1 THR A 54 -5.220 -11.787 -11.244 1.00 0.00 H new ATOM 0 HG21 THR A 54 -4.318 -10.258 -12.876 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.844 -8.646 -12.288 1.00 0.00 H new ATOM 0 HG23 THR A 54 -2.880 -10.074 -11.844 1.00 0.00 H new ATOM 849 N TRP A 55 -5.731 -9.404 -7.757 1.00 0.00 N ATOM 850 CA TRP A 55 -6.748 -8.945 -6.824 1.00 0.00 C ATOM 851 C TRP A 55 -6.222 -7.751 -6.040 1.00 0.00 C ATOM 852 O TRP A 55 -6.965 -6.832 -5.712 1.00 0.00 O ATOM 853 CB TRP A 55 -7.206 -10.072 -5.904 1.00 0.00 C ATOM 854 CG TRP A 55 -6.205 -10.467 -4.894 1.00 0.00 C ATOM 855 CD1 TRP A 55 -5.229 -11.379 -5.006 1.00 0.00 C ATOM 856 CD2 TRP A 55 -6.091 -9.934 -3.609 1.00 0.00 C ATOM 857 NE1 TRP A 55 -4.526 -11.461 -3.856 1.00 0.00 N ATOM 858 CE2 TRP A 55 -5.036 -10.576 -2.971 1.00 0.00 C ATOM 859 CE3 TRP A 55 -6.790 -8.984 -2.948 1.00 0.00 C ATOM 860 CZ2 TRP A 55 -4.658 -10.276 -1.677 1.00 0.00 C ATOM 861 CZ3 TRP A 55 -6.438 -8.675 -1.691 1.00 0.00 C ATOM 862 CH2 TRP A 55 -5.383 -9.310 -1.046 1.00 0.00 C ATOM 0 H TRP A 55 -5.388 -10.349 -7.584 1.00 0.00 H new ATOM 0 HA TRP A 55 -7.626 -8.627 -7.386 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -8.119 -9.763 -5.394 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.458 -10.942 -6.510 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -5.033 -11.966 -5.891 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -3.740 -12.088 -3.684 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -7.619 -8.482 -3.425 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -3.834 -10.779 -1.192 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -6.990 -7.911 -1.165 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.135 -9.034 -0.032 1.00 0.00 H new ATOM 873 N VAL A 56 -4.925 -7.757 -5.786 1.00 0.00 N ATOM 874 CA VAL A 56 -4.271 -6.635 -5.156 1.00 0.00 C ATOM 875 C VAL A 56 -4.161 -5.475 -6.129 1.00 0.00 C ATOM 876 O VAL A 56 -4.501 -4.349 -5.787 1.00 0.00 O ATOM 877 CB VAL A 56 -2.879 -7.022 -4.634 1.00 0.00 C ATOM 878 CG1 VAL A 56 -2.009 -5.802 -4.427 1.00 0.00 C ATOM 879 CG2 VAL A 56 -3.015 -7.775 -3.336 1.00 0.00 C ATOM 0 H VAL A 56 -4.304 -8.535 -6.010 1.00 0.00 H new ATOM 0 HA VAL A 56 -4.878 -6.329 -4.304 1.00 0.00 H new ATOM 0 HB VAL A 56 -2.401 -7.656 -5.381 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -1.031 -6.111 -4.057 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.889 -5.276 -5.374 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.479 -5.139 -3.700 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -2.026 -8.048 -2.968 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -3.514 -7.145 -2.600 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.603 -8.678 -3.499 1.00 0.00 H new ATOM 889 N LYS A 57 -3.713 -5.761 -7.351 1.00 0.00 N ATOM 890 CA LYS A 57 -3.577 -4.731 -8.378 1.00 0.00 C ATOM 891 C LYS A 57 -4.931 -4.100 -8.673 1.00 0.00 C ATOM 892 O LYS A 57 -5.009 -2.941 -9.064 1.00 0.00 O ATOM 893 CB LYS A 57 -2.967 -5.307 -9.662 1.00 0.00 C ATOM 894 CG LYS A 57 -1.641 -6.010 -9.432 1.00 0.00 C ATOM 895 CD LYS A 57 -0.950 -6.369 -10.736 1.00 0.00 C ATOM 896 CE LYS A 57 0.246 -7.271 -10.480 1.00 0.00 C ATOM 897 NZ LYS A 57 1.077 -7.470 -11.696 1.00 0.00 N ATOM 0 H LYS A 57 -3.439 -6.696 -7.653 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.903 -3.963 -8.000 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.671 -6.010 -10.107 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -2.823 -4.501 -10.382 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -0.988 -5.367 -8.842 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -1.808 -6.916 -8.849 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -1.654 -6.870 -11.400 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -0.625 -5.461 -11.243 1.00 0.00 H new ATOM 0 HE2 LYS A 57 0.861 -6.839 -9.690 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -0.103 -8.239 -10.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 1.879 -8.092 -11.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 0.500 -7.907 -12.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 1.434 -6.551 -12.027 1.00 0.00 H new ATOM 911 N TYR A 58 -5.990 -4.872 -8.471 1.00 0.00 N ATOM 912 CA TYR A 58 -7.341 -4.366 -8.583 1.00 0.00 C ATOM 913 C TYR A 58 -7.645 -3.415 -7.426 1.00 0.00 C ATOM 914 O TYR A 58 -8.064 -2.277 -7.639 1.00 0.00 O ATOM 915 CB TYR A 58 -8.339 -5.528 -8.601 1.00 0.00 C ATOM 916 CG TYR A 58 -9.759 -5.115 -8.283 1.00 0.00 C ATOM 917 CD1 TYR A 58 -10.482 -4.299 -9.143 1.00 0.00 C ATOM 918 CD2 TYR A 58 -10.368 -5.536 -7.111 1.00 0.00 C ATOM 919 CE1 TYR A 58 -11.773 -3.913 -8.840 1.00 0.00 C ATOM 920 CE2 TYR A 58 -11.656 -5.156 -6.800 1.00 0.00 C ATOM 921 CZ TYR A 58 -12.356 -4.344 -7.667 1.00 0.00 C ATOM 922 OH TYR A 58 -13.646 -3.969 -7.365 1.00 0.00 O ATOM 0 H TYR A 58 -5.932 -5.861 -8.226 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.436 -3.814 -9.518 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -8.318 -5.998 -9.584 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.019 -6.281 -7.881 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -10.028 -3.961 -10.063 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -9.824 -6.173 -6.430 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -12.323 -3.277 -9.518 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -12.114 -5.493 -5.882 1.00 0.00 H new ATOM 0 HH TYR A 58 -13.907 -4.358 -6.504 1.00 0.00 H new ATOM 932 N ILE A 59 -7.411 -3.884 -6.206 1.00 0.00 N ATOM 933 CA ILE A 59 -7.734 -3.111 -5.017 1.00 0.00 C ATOM 934 C ILE A 59 -6.839 -1.878 -4.886 1.00 0.00 C ATOM 935 O ILE A 59 -7.314 -0.807 -4.534 1.00 0.00 O ATOM 936 CB ILE A 59 -7.640 -3.965 -3.734 1.00 0.00 C ATOM 937 CG1 ILE A 59 -8.583 -5.162 -3.831 1.00 0.00 C ATOM 938 CG2 ILE A 59 -7.993 -3.127 -2.519 1.00 0.00 C ATOM 939 CD1 ILE A 59 -8.501 -6.107 -2.653 1.00 0.00 C ATOM 0 H ILE A 59 -6.998 -4.797 -6.016 1.00 0.00 H new ATOM 0 HA ILE A 59 -8.766 -2.780 -5.135 1.00 0.00 H new ATOM 0 HB ILE A 59 -6.617 -4.326 -3.629 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -9.607 -4.799 -3.922 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -8.359 -5.715 -4.743 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -7.923 -3.741 -1.621 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.300 -2.289 -2.441 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -9.010 -2.748 -2.621 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -9.201 -6.930 -2.797 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -7.488 -6.502 -2.573 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -8.755 -5.571 -1.738 1.00 0.00 H new ATOM 951 N VAL A 60 -5.553 -2.014 -5.193 1.00 0.00 N ATOM 952 CA VAL A 60 -4.635 -0.881 -5.106 1.00 0.00 C ATOM 953 C VAL A 60 -4.930 0.135 -6.210 1.00 0.00 C ATOM 954 O VAL A 60 -4.742 1.336 -6.026 1.00 0.00 O ATOM 955 CB VAL A 60 -3.142 -1.315 -5.144 1.00 0.00 C ATOM 956 CG1 VAL A 60 -2.783 -1.974 -6.465 1.00 0.00 C ATOM 957 CG2 VAL A 60 -2.227 -0.131 -4.886 1.00 0.00 C ATOM 0 H VAL A 60 -5.125 -2.887 -5.501 1.00 0.00 H new ATOM 0 HA VAL A 60 -4.802 -0.412 -4.136 1.00 0.00 H new ATOM 0 HB VAL A 60 -3.000 -2.049 -4.351 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -1.732 -2.263 -6.454 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -3.402 -2.860 -6.610 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -2.957 -1.272 -7.281 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.188 -0.460 -4.918 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -2.390 0.629 -5.651 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -2.444 0.290 -3.904 1.00 0.00 H new ATOM 967 N ARG A 61 -5.424 -0.345 -7.347 1.00 0.00 N ATOM 968 CA ARG A 61 -5.879 0.540 -8.416 1.00 0.00 C ATOM 969 C ARG A 61 -7.098 1.315 -7.933 1.00 0.00 C ATOM 970 O ARG A 61 -7.336 2.461 -8.323 1.00 0.00 O ATOM 971 CB ARG A 61 -6.235 -0.271 -9.670 1.00 0.00 C ATOM 972 CG ARG A 61 -6.517 0.573 -10.904 1.00 0.00 C ATOM 973 CD ARG A 61 -7.004 -0.283 -12.066 1.00 0.00 C ATOM 974 NE ARG A 61 -8.378 -0.746 -11.872 1.00 0.00 N ATOM 975 CZ ARG A 61 -8.796 -1.985 -12.134 1.00 0.00 C ATOM 976 NH1 ARG A 61 -7.933 -2.917 -12.529 1.00 0.00 N ATOM 977 NH2 ARG A 61 -10.080 -2.285 -12.004 1.00 0.00 N ATOM 0 H ARG A 61 -5.520 -1.339 -7.553 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.079 1.234 -8.674 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -5.415 -0.954 -9.891 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -7.111 -0.883 -9.456 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -7.267 1.327 -10.667 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -5.612 1.105 -11.197 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -6.943 0.292 -12.990 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -6.345 -1.144 -12.183 1.00 0.00 H new ATOM 0 HE ARG A 61 -9.060 -0.078 -11.513 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -6.945 -2.686 -12.633 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -8.259 -3.863 -12.728 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -10.743 -1.570 -11.705 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -10.405 -3.231 -12.203 1.00 0.00 H new ATOM 991 N LEU A 62 -7.852 0.673 -7.056 1.00 0.00 N ATOM 992 CA LEU A 62 -9.048 1.256 -6.480 1.00 0.00 C ATOM 993 C LEU A 62 -8.689 2.136 -5.280 1.00 0.00 C ATOM 994 O LEU A 62 -9.460 3.007 -4.882 1.00 0.00 O ATOM 995 CB LEU A 62 -9.992 0.132 -6.044 1.00 0.00 C ATOM 996 CG LEU A 62 -11.393 0.576 -5.630 1.00 0.00 C ATOM 997 CD1 LEU A 62 -12.158 1.127 -6.824 1.00 0.00 C ATOM 998 CD2 LEU A 62 -12.144 -0.586 -4.999 1.00 0.00 C ATOM 0 H LEU A 62 -7.649 -0.270 -6.724 1.00 0.00 H new ATOM 0 HA LEU A 62 -9.540 1.880 -7.226 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -10.083 -0.581 -6.863 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -9.536 -0.399 -5.208 1.00 0.00 H new ATOM 0 HG LEU A 62 -11.302 1.373 -4.892 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -13.153 1.437 -6.507 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -11.624 1.984 -7.234 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -12.245 0.355 -7.588 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -13.142 -0.259 -4.707 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -12.225 -1.401 -5.719 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -11.604 -0.933 -4.118 1.00 0.00 H new ATOM 1010 N LEU A 63 -7.512 1.905 -4.709 1.00 0.00 N ATOM 1011 CA LEU A 63 -7.094 2.606 -3.500 1.00 0.00 C ATOM 1012 C LEU A 63 -5.983 3.613 -3.774 1.00 0.00 C ATOM 1013 O LEU A 63 -5.467 4.240 -2.852 1.00 0.00 O ATOM 1014 CB LEU A 63 -6.638 1.597 -2.445 1.00 0.00 C ATOM 1015 CG LEU A 63 -7.751 0.695 -1.899 1.00 0.00 C ATOM 1016 CD1 LEU A 63 -7.218 -0.219 -0.810 1.00 0.00 C ATOM 1017 CD2 LEU A 63 -8.913 1.523 -1.375 1.00 0.00 C ATOM 0 H LEU A 63 -6.829 1.236 -5.065 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.954 3.163 -3.130 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -5.858 0.969 -2.876 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -6.188 2.139 -1.614 1.00 0.00 H new ATOM 0 HG LEU A 63 -8.115 0.077 -2.720 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -8.025 -0.850 -0.437 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -6.425 -0.847 -1.217 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -6.821 0.382 0.008 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -9.689 0.860 -0.993 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -8.564 2.173 -0.572 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -9.320 2.131 -2.183 1.00 0.00 H new ATOM 1029 N SER A 64 -5.624 3.774 -5.039 1.00 0.00 N ATOM 1030 CA SER A 64 -4.545 4.677 -5.412 1.00 0.00 C ATOM 1031 C SER A 64 -4.884 6.127 -5.065 1.00 0.00 C ATOM 1032 O SER A 64 -4.120 6.797 -4.372 1.00 0.00 O ATOM 1033 CB SER A 64 -4.227 4.545 -6.905 1.00 0.00 C ATOM 1034 OG SER A 64 -3.144 5.382 -7.279 1.00 0.00 O ATOM 0 H SER A 64 -6.063 3.292 -5.823 1.00 0.00 H new ATOM 0 HA SER A 64 -3.662 4.394 -4.838 1.00 0.00 H new ATOM 0 HB2 SER A 64 -3.984 3.508 -7.137 1.00 0.00 H new ATOM 0 HB3 SER A 64 -5.109 4.805 -7.491 1.00 0.00 H new ATOM 0 HG SER A 64 -2.963 5.275 -8.236 1.00 0.00 H new