USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=15 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 124:sc= 1.22 USER MOD Set 1.2: A 40 HIS : no HE2:sc= -0.13 K(o=1.1,f=-8.2!) USER MOD Single : A 10 TYR OH : rot -177:sc= 1.13 USER MOD Single : A 11 THR OG1 : rot 156:sc= -1.71! USER MOD Single : A 16 HIS : no HD1:sc= -6.37! C(o=-6.4!,f=-9.3!) USER MOD Single : A 18 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0108) USER MOD Single : A 26 GLN :FLIP amide:sc= -3.9! C(o=-6.5!,f=-3.9!) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.869 F(o=-5!,f=-0.87) USER MOD Single : A 35 ASN : amide:sc= -0.405 K(o=-0.41,f=-1.1) USER MOD Single : A 41 THR OG1 : rot -79:sc= 1.08 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.107) USER MOD Single : A 46 SER OG : rot 44:sc= 0.196 USER MOD Single : A 50 ASN :FLIP amide:sc= -3.5! C(o=-7.9!,f=-3.5!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN :FLIP amide:sc= -1.37 F(o=-8.4!,f=-1.4) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0348 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 165:sc= 0 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 70 N CYS A 6 9.609 -2.786 4.616 1.00 0.00 N ATOM 71 CA CYS A 6 8.521 -3.581 4.084 1.00 0.00 C ATOM 72 C CYS A 6 8.364 -4.939 4.768 1.00 0.00 C ATOM 73 O CYS A 6 9.250 -5.417 5.475 1.00 0.00 O ATOM 74 CB CYS A 6 8.768 -3.777 2.605 1.00 0.00 C ATOM 75 SG CYS A 6 10.538 -3.722 2.174 1.00 0.00 S ATOM 0 HA CYS A 6 7.591 -3.044 4.271 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.353 -4.736 2.295 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.238 -3.005 2.047 1.00 0.00 H new ATOM 80 N CYS A 7 7.218 -5.554 4.515 1.00 0.00 N ATOM 81 CA CYS A 7 6.864 -6.840 5.096 1.00 0.00 C ATOM 82 C CYS A 7 7.786 -7.933 4.572 1.00 0.00 C ATOM 83 O CYS A 7 7.955 -8.074 3.362 1.00 0.00 O ATOM 84 CB CYS A 7 5.419 -7.164 4.741 1.00 0.00 C ATOM 85 SG CYS A 7 4.715 -8.566 5.651 1.00 0.00 S ATOM 0 H CYS A 7 6.503 -5.172 3.896 1.00 0.00 H new ATOM 0 HA CYS A 7 6.975 -6.788 6.179 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.806 -6.282 4.927 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.359 -7.374 3.673 1.00 0.00 H new ATOM 90 N LEU A 8 8.370 -8.703 5.482 1.00 0.00 N ATOM 91 CA LEU A 8 9.331 -9.732 5.105 1.00 0.00 C ATOM 92 C LEU A 8 8.637 -10.947 4.496 1.00 0.00 C ATOM 93 O LEU A 8 9.271 -11.764 3.832 1.00 0.00 O ATOM 94 CB LEU A 8 10.163 -10.165 6.317 1.00 0.00 C ATOM 95 CG LEU A 8 10.999 -9.065 6.970 1.00 0.00 C ATOM 96 CD1 LEU A 8 11.822 -9.640 8.110 1.00 0.00 C ATOM 97 CD2 LEU A 8 11.902 -8.401 5.942 1.00 0.00 C ATOM 0 H LEU A 8 8.195 -8.635 6.485 1.00 0.00 H new ATOM 0 HA LEU A 8 9.992 -9.301 4.353 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.490 -10.580 7.068 1.00 0.00 H new ATOM 0 HB3 LEU A 8 10.831 -10.969 6.008 1.00 0.00 H new ATOM 0 HG LEU A 8 10.326 -8.308 7.373 1.00 0.00 H new ATOM 0 HD11 LEU A 8 12.414 -8.847 8.568 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.157 -10.073 8.857 1.00 0.00 H new ATOM 0 HD13 LEU A 8 12.487 -10.413 7.725 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.490 -7.620 6.424 1.00 0.00 H new ATOM 0 HD22 LEU A 8 12.571 -9.145 5.511 1.00 0.00 H new ATOM 0 HD23 LEU A 8 11.293 -7.961 5.153 1.00 0.00 H new ATOM 109 N GLY A 9 7.339 -11.068 4.726 1.00 0.00 N ATOM 110 CA GLY A 9 6.600 -12.191 4.191 1.00 0.00 C ATOM 111 C GLY A 9 5.241 -11.786 3.668 1.00 0.00 C ATOM 112 O GLY A 9 4.391 -11.312 4.424 1.00 0.00 O ATOM 0 H GLY A 9 6.785 -10.409 5.273 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.174 -12.651 3.387 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.478 -12.946 4.968 1.00 0.00 H new ATOM 116 N TYR A 10 5.024 -11.970 2.377 1.00 0.00 N ATOM 117 CA TYR A 10 3.760 -11.593 1.771 1.00 0.00 C ATOM 118 C TYR A 10 2.693 -12.610 2.137 1.00 0.00 C ATOM 119 O TYR A 10 2.988 -13.688 2.658 1.00 0.00 O ATOM 120 CB TYR A 10 3.859 -11.497 0.245 1.00 0.00 C ATOM 121 CG TYR A 10 4.834 -10.470 -0.286 1.00 0.00 C ATOM 122 CD1 TYR A 10 6.180 -10.524 0.048 1.00 0.00 C ATOM 123 CD2 TYR A 10 4.408 -9.463 -1.147 1.00 0.00 C ATOM 124 CE1 TYR A 10 7.077 -9.602 -0.450 1.00 0.00 C ATOM 125 CE2 TYR A 10 5.303 -8.543 -1.656 1.00 0.00 C ATOM 126 CZ TYR A 10 6.638 -8.616 -1.305 1.00 0.00 C ATOM 127 OH TYR A 10 7.535 -7.704 -1.813 1.00 0.00 O ATOM 0 H TYR A 10 5.702 -12.376 1.732 1.00 0.00 H new ATOM 0 HA TYR A 10 3.495 -10.608 2.155 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.142 -12.475 -0.144 1.00 0.00 H new ATOM 0 HB3 TYR A 10 2.869 -11.270 -0.151 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.531 -11.302 0.710 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.365 -9.400 -1.420 1.00 0.00 H new ATOM 0 HE1 TYR A 10 8.119 -9.653 -0.171 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.961 -7.769 -2.327 1.00 0.00 H new ATOM 0 HH TYR A 10 7.058 -7.047 -2.362 1.00 0.00 H new ATOM 137 N THR A 11 1.459 -12.266 1.851 1.00 0.00 N ATOM 138 CA THR A 11 0.337 -13.123 2.160 1.00 0.00 C ATOM 139 C THR A 11 -0.035 -13.988 0.951 1.00 0.00 C ATOM 140 O THR A 11 0.641 -13.953 -0.079 1.00 0.00 O ATOM 141 CB THR A 11 -0.873 -12.273 2.592 1.00 0.00 C ATOM 142 OG1 THR A 11 -1.824 -13.084 3.288 1.00 0.00 O ATOM 143 CG2 THR A 11 -1.546 -11.625 1.389 1.00 0.00 C ATOM 0 H THR A 11 1.204 -11.388 1.399 1.00 0.00 H new ATOM 0 HA THR A 11 0.623 -13.782 2.980 1.00 0.00 H new ATOM 0 HB THR A 11 -0.509 -11.487 3.254 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.369 -12.519 3.875 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.397 -11.031 1.724 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.832 -10.980 0.877 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.891 -12.400 0.704 1.00 0.00 H new ATOM 151 N ASP A 12 -1.100 -14.762 1.097 1.00 0.00 N ATOM 152 CA ASP A 12 -1.660 -15.545 0.001 1.00 0.00 C ATOM 153 C ASP A 12 -3.159 -15.692 0.234 1.00 0.00 C ATOM 154 O ASP A 12 -3.631 -16.736 0.680 1.00 0.00 O ATOM 155 CB ASP A 12 -0.991 -16.924 -0.096 1.00 0.00 C ATOM 156 CG ASP A 12 -1.478 -17.740 -1.281 1.00 0.00 C ATOM 157 OD1 ASP A 12 -0.992 -17.509 -2.406 1.00 0.00 O ATOM 158 OD2 ASP A 12 -2.328 -18.636 -1.086 1.00 0.00 O ATOM 0 H ASP A 12 -1.602 -14.866 1.979 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.476 -15.032 -0.943 1.00 0.00 H new ATOM 0 HB2 ASP A 12 0.088 -16.793 -0.172 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.181 -17.479 0.823 1.00 0.00 H new ATOM 163 N ARG A 13 -3.888 -14.601 0.034 1.00 0.00 N ATOM 164 CA ARG A 13 -5.319 -14.571 0.315 1.00 0.00 C ATOM 165 C ARG A 13 -6.088 -13.956 -0.835 1.00 0.00 C ATOM 166 O ARG A 13 -5.507 -13.565 -1.841 1.00 0.00 O ATOM 167 CB ARG A 13 -5.603 -13.747 1.566 1.00 0.00 C ATOM 168 CG ARG A 13 -4.687 -14.067 2.731 1.00 0.00 C ATOM 169 CD ARG A 13 -5.414 -13.971 4.058 1.00 0.00 C ATOM 170 NE ARG A 13 -6.307 -15.110 4.270 1.00 0.00 N ATOM 171 CZ ARG A 13 -6.325 -15.839 5.384 1.00 0.00 C ATOM 172 NH1 ARG A 13 -5.500 -15.549 6.384 1.00 0.00 N ATOM 173 NH2 ARG A 13 -7.153 -16.875 5.481 1.00 0.00 N ATOM 0 H ARG A 13 -3.511 -13.723 -0.323 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.639 -15.603 0.462 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.509 -12.689 1.322 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.636 -13.913 1.872 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.281 -15.071 2.610 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.841 -13.379 2.729 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.687 -13.923 4.869 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.990 -13.046 4.091 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.953 -15.360 3.521 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.851 -14.767 6.299 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.515 -16.109 7.237 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.771 -17.108 4.704 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.170 -17.436 6.333 1.00 0.00 H new ATOM 187 N ILE A 14 -7.401 -13.877 -0.667 1.00 0.00 N ATOM 188 CA ILE A 14 -8.256 -13.090 -1.541 1.00 0.00 C ATOM 189 C ILE A 14 -9.092 -12.130 -0.689 1.00 0.00 C ATOM 190 O ILE A 14 -10.214 -12.450 -0.297 1.00 0.00 O ATOM 191 CB ILE A 14 -9.189 -13.982 -2.402 1.00 0.00 C ATOM 192 CG1 ILE A 14 -8.379 -14.883 -3.340 1.00 0.00 C ATOM 193 CG2 ILE A 14 -10.166 -13.127 -3.205 1.00 0.00 C ATOM 194 CD1 ILE A 14 -7.774 -14.144 -4.511 1.00 0.00 C ATOM 0 H ILE A 14 -7.902 -14.358 0.080 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.619 -12.532 -2.227 1.00 0.00 H new ATOM 0 HB ILE A 14 -9.758 -14.618 -1.724 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -7.582 -15.362 -2.772 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.025 -15.677 -3.716 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.810 -13.773 -3.801 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.777 -12.535 -2.523 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -9.610 -12.461 -3.865 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.215 -14.843 -5.133 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -8.568 -13.687 -5.102 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -7.103 -13.368 -4.144 1.00 0.00 H new ATOM 206 N LEU A 15 -8.524 -10.976 -0.348 1.00 0.00 N ATOM 207 CA LEU A 15 -9.256 -9.976 0.426 1.00 0.00 C ATOM 208 C LEU A 15 -9.995 -9.051 -0.519 1.00 0.00 C ATOM 209 O LEU A 15 -9.710 -9.011 -1.707 1.00 0.00 O ATOM 210 CB LEU A 15 -8.333 -9.147 1.337 1.00 0.00 C ATOM 211 CG LEU A 15 -7.621 -9.904 2.465 1.00 0.00 C ATOM 212 CD1 LEU A 15 -8.552 -10.913 3.126 1.00 0.00 C ATOM 213 CD2 LEU A 15 -6.361 -10.573 1.944 1.00 0.00 C ATOM 0 H LEU A 15 -7.570 -10.711 -0.592 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.957 -10.508 1.069 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.575 -8.673 0.713 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.924 -8.347 1.783 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.330 -9.183 3.229 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.019 -11.434 3.921 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.413 -10.393 3.546 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.892 -11.635 2.384 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.869 -11.105 2.758 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.623 -11.278 1.155 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.686 -9.816 1.545 1.00 0.00 H new ATOM 225 N HIS A 16 -10.978 -8.345 -0.013 1.00 0.00 N ATOM 226 CA HIS A 16 -11.770 -7.468 -0.860 1.00 0.00 C ATOM 227 C HIS A 16 -11.960 -6.118 -0.219 1.00 0.00 C ATOM 228 O HIS A 16 -11.526 -5.903 0.904 1.00 0.00 O ATOM 229 CB HIS A 16 -13.140 -8.072 -1.102 1.00 0.00 C ATOM 230 CG HIS A 16 -13.120 -9.364 -1.817 1.00 0.00 C ATOM 231 ND1 HIS A 16 -14.161 -10.234 -1.752 1.00 0.00 N ATOM 232 CD2 HIS A 16 -12.206 -9.920 -2.639 1.00 0.00 C ATOM 233 CE1 HIS A 16 -13.913 -11.264 -2.501 1.00 0.00 C ATOM 234 NE2 HIS A 16 -12.731 -11.112 -3.068 1.00 0.00 N ATOM 0 H HIS A 16 -11.251 -8.356 0.970 1.00 0.00 H new ATOM 0 HA HIS A 16 -11.232 -7.351 -1.801 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -13.638 -8.210 -0.142 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -13.740 -7.364 -1.673 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -11.245 -9.506 -2.908 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -14.569 -12.111 -2.639 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -12.286 -11.766 -3.712 1.00 0.00 H new ATOM 243 N PRO A 17 -12.641 -5.197 -0.920 1.00 0.00 N ATOM 244 CA PRO A 17 -13.231 -4.028 -0.278 1.00 0.00 C ATOM 245 C PRO A 17 -14.114 -4.482 0.882 1.00 0.00 C ATOM 246 O PRO A 17 -14.255 -3.790 1.887 1.00 0.00 O ATOM 247 CB PRO A 17 -14.071 -3.386 -1.385 1.00 0.00 C ATOM 248 CG PRO A 17 -13.454 -3.852 -2.661 1.00 0.00 C ATOM 249 CD PRO A 17 -12.862 -5.209 -2.380 1.00 0.00 C ATOM 0 HA PRO A 17 -12.496 -3.336 0.133 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -15.115 -3.693 -1.316 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -14.054 -2.299 -1.313 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -14.200 -3.911 -3.454 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -12.686 -3.156 -2.997 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -13.539 -6.011 -2.676 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -11.930 -5.360 -2.925 1.00 0.00 H new ATOM 257 N LYS A 18 -14.687 -5.682 0.710 1.00 0.00 N ATOM 258 CA LYS A 18 -15.393 -6.410 1.769 1.00 0.00 C ATOM 259 C LYS A 18 -14.614 -6.377 3.094 1.00 0.00 C ATOM 260 O LYS A 18 -15.210 -6.342 4.169 1.00 0.00 O ATOM 261 CB LYS A 18 -15.584 -7.882 1.348 1.00 0.00 C ATOM 262 CG LYS A 18 -16.651 -8.127 0.290 1.00 0.00 C ATOM 263 CD LYS A 18 -16.703 -9.597 -0.083 1.00 0.00 C ATOM 264 CE LYS A 18 -17.837 -9.909 -1.041 1.00 0.00 C ATOM 265 NZ LYS A 18 -19.159 -9.879 -0.366 1.00 0.00 N ATOM 0 H LYS A 18 -14.672 -6.179 -0.181 1.00 0.00 H new ATOM 0 HA LYS A 18 -16.357 -5.924 1.918 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -14.633 -8.261 0.975 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -15.834 -8.466 2.234 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -17.623 -7.806 0.665 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -16.437 -7.529 -0.596 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -15.756 -9.888 -0.538 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -16.819 -10.195 0.821 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -17.831 -9.187 -1.858 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -17.678 -10.892 -1.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -19.899 -10.164 -1.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -19.152 -10.537 0.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -19.353 -8.916 -0.025 1.00 0.00 H new ATOM 279 N PHE A 19 -13.283 -6.388 3.006 1.00 0.00 N ATOM 280 CA PHE A 19 -12.435 -6.509 4.187 1.00 0.00 C ATOM 281 C PHE A 19 -11.390 -5.396 4.257 1.00 0.00 C ATOM 282 O PHE A 19 -10.579 -5.365 5.180 1.00 0.00 O ATOM 283 CB PHE A 19 -11.728 -7.870 4.184 1.00 0.00 C ATOM 284 CG PHE A 19 -12.664 -9.041 4.254 1.00 0.00 C ATOM 285 CD1 PHE A 19 -13.085 -9.529 5.478 1.00 0.00 C ATOM 286 CD2 PHE A 19 -13.127 -9.650 3.098 1.00 0.00 C ATOM 287 CE1 PHE A 19 -13.945 -10.607 5.553 1.00 0.00 C ATOM 288 CE2 PHE A 19 -13.989 -10.729 3.164 1.00 0.00 C ATOM 289 CZ PHE A 19 -14.401 -11.207 4.394 1.00 0.00 C ATOM 0 H PHE A 19 -12.771 -6.314 2.127 1.00 0.00 H new ATOM 0 HA PHE A 19 -13.079 -6.422 5.062 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -11.125 -7.953 3.280 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -11.042 -7.914 5.030 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -12.737 -9.061 6.387 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -12.811 -9.277 2.135 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -14.261 -10.981 6.516 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -14.340 -11.198 2.256 1.00 0.00 H new ATOM 0 HZ PHE A 19 -15.077 -12.047 4.449 1.00 0.00 H new ATOM 299 N ILE A 20 -11.414 -4.479 3.306 1.00 0.00 N ATOM 300 CA ILE A 20 -10.396 -3.440 3.240 1.00 0.00 C ATOM 301 C ILE A 20 -10.908 -2.151 3.874 1.00 0.00 C ATOM 302 O ILE A 20 -12.021 -1.708 3.591 1.00 0.00 O ATOM 303 CB ILE A 20 -9.922 -3.201 1.775 1.00 0.00 C ATOM 304 CG1 ILE A 20 -8.590 -3.924 1.512 1.00 0.00 C ATOM 305 CG2 ILE A 20 -9.776 -1.715 1.452 1.00 0.00 C ATOM 306 CD1 ILE A 20 -8.615 -5.402 1.816 1.00 0.00 C ATOM 0 H ILE A 20 -12.121 -4.430 2.573 1.00 0.00 H new ATOM 0 HA ILE A 20 -9.529 -3.778 3.808 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.692 -3.610 1.121 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.315 -3.785 0.467 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -7.811 -3.455 2.112 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -9.444 -1.598 0.421 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -10.737 -1.218 1.582 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -9.043 -1.267 2.123 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -7.637 -5.834 1.603 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.857 -5.553 2.868 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -9.369 -5.888 1.197 1.00 0.00 H new ATOM 318 N VAL A 21 -10.103 -1.581 4.763 1.00 0.00 N ATOM 319 CA VAL A 21 -10.444 -0.326 5.408 1.00 0.00 C ATOM 320 C VAL A 21 -9.328 0.706 5.184 1.00 0.00 C ATOM 321 O VAL A 21 -9.465 1.884 5.516 1.00 0.00 O ATOM 322 CB VAL A 21 -10.699 -0.534 6.920 1.00 0.00 C ATOM 323 CG1 VAL A 21 -9.401 -0.553 7.712 1.00 0.00 C ATOM 324 CG2 VAL A 21 -11.647 0.519 7.455 1.00 0.00 C ATOM 0 H VAL A 21 -9.207 -1.973 5.052 1.00 0.00 H new ATOM 0 HA VAL A 21 -11.364 0.052 4.961 1.00 0.00 H new ATOM 0 HB VAL A 21 -11.168 -1.510 7.043 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -9.622 -0.701 8.769 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.769 -1.367 7.356 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.880 0.395 7.580 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -11.812 0.353 8.520 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -11.214 1.508 7.305 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -12.598 0.455 6.926 1.00 0.00 H new ATOM 334 N GLY A 22 -8.224 0.249 4.599 1.00 0.00 N ATOM 335 CA GLY A 22 -7.105 1.128 4.315 1.00 0.00 C ATOM 336 C GLY A 22 -6.048 0.440 3.480 1.00 0.00 C ATOM 337 O GLY A 22 -5.961 -0.784 3.469 1.00 0.00 O ATOM 0 H GLY A 22 -8.085 -0.721 4.315 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.463 2.014 3.790 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.664 1.469 5.252 1.00 0.00 H new ATOM 341 N PHE A 23 -5.250 1.226 2.780 1.00 0.00 N ATOM 342 CA PHE A 23 -4.196 0.711 1.923 1.00 0.00 C ATOM 343 C PHE A 23 -2.945 1.582 2.020 1.00 0.00 C ATOM 344 O PHE A 23 -3.024 2.810 2.077 1.00 0.00 O ATOM 345 CB PHE A 23 -4.736 0.661 0.503 1.00 0.00 C ATOM 346 CG PHE A 23 -3.699 0.799 -0.543 1.00 0.00 C ATOM 347 CD1 PHE A 23 -3.010 -0.302 -0.996 1.00 0.00 C ATOM 348 CD2 PHE A 23 -3.424 2.039 -1.072 1.00 0.00 C ATOM 349 CE1 PHE A 23 -2.053 -0.165 -1.963 1.00 0.00 C ATOM 350 CE2 PHE A 23 -2.465 2.182 -2.042 1.00 0.00 C ATOM 351 CZ PHE A 23 -1.785 1.073 -2.485 1.00 0.00 C ATOM 0 H PHE A 23 -5.315 2.244 2.790 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.902 -0.290 2.238 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -5.260 -0.284 0.358 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -5.472 1.456 0.377 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.226 -1.278 -0.587 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.966 2.905 -0.721 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.510 -1.030 -2.314 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.246 3.156 -2.454 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.032 1.178 -3.252 1.00 0.00 H new ATOM 361 N THR A 24 -1.797 0.929 2.075 1.00 0.00 N ATOM 362 CA THR A 24 -0.513 1.607 2.118 1.00 0.00 C ATOM 363 C THR A 24 0.514 0.814 1.317 1.00 0.00 C ATOM 364 O THR A 24 0.962 -0.238 1.757 1.00 0.00 O ATOM 365 CB THR A 24 -0.014 1.767 3.565 1.00 0.00 C ATOM 366 OG1 THR A 24 -1.028 2.399 4.352 1.00 0.00 O ATOM 367 CG2 THR A 24 1.258 2.599 3.614 1.00 0.00 C ATOM 0 H THR A 24 -1.729 -0.089 2.091 1.00 0.00 H new ATOM 0 HA THR A 24 -0.641 2.599 1.685 1.00 0.00 H new ATOM 0 HB THR A 24 0.206 0.777 3.965 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.246 1.832 5.121 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.589 2.697 4.648 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.036 2.109 3.028 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.062 3.588 3.201 1.00 0.00 H new ATOM 375 N ARG A 25 0.866 1.290 0.130 1.00 0.00 N ATOM 376 CA ARG A 25 1.821 0.567 -0.697 1.00 0.00 C ATOM 377 C ARG A 25 3.246 0.782 -0.205 1.00 0.00 C ATOM 378 O ARG A 25 3.759 1.901 -0.195 1.00 0.00 O ATOM 379 CB ARG A 25 1.677 0.909 -2.192 1.00 0.00 C ATOM 380 CG ARG A 25 2.080 2.308 -2.646 1.00 0.00 C ATOM 381 CD ARG A 25 1.035 3.360 -2.324 1.00 0.00 C ATOM 382 NE ARG A 25 1.185 3.872 -0.970 1.00 0.00 N ATOM 383 CZ ARG A 25 0.530 4.932 -0.493 1.00 0.00 C ATOM 384 NH1 ARG A 25 -0.391 5.543 -1.233 1.00 0.00 N ATOM 385 NH2 ARG A 25 0.793 5.376 0.727 1.00 0.00 N ATOM 0 H ARG A 25 0.512 2.157 -0.275 1.00 0.00 H new ATOM 0 HA ARG A 25 1.591 -0.494 -0.599 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.269 0.190 -2.758 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.635 0.754 -2.472 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.022 2.581 -2.170 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.258 2.298 -3.721 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.116 4.182 -3.035 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.040 2.932 -2.443 1.00 0.00 H new ATOM 0 HE ARG A 25 1.832 3.390 -0.346 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.600 5.202 -2.171 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.888 6.353 -0.862 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.495 4.908 1.300 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.293 6.186 1.094 1.00 0.00 H new ATOM 399 N GLN A 26 3.857 -0.300 0.242 1.00 0.00 N ATOM 400 CA GLN A 26 5.207 -0.264 0.761 1.00 0.00 C ATOM 401 C GLN A 26 6.190 -0.411 -0.389 1.00 0.00 C ATOM 402 O GLN A 26 6.208 -1.432 -1.066 1.00 0.00 O ATOM 403 CB GLN A 26 5.383 -1.382 1.790 1.00 0.00 C ATOM 404 CG GLN A 26 5.910 -0.890 3.117 1.00 0.00 C ATOM 405 CD GLN A 26 5.563 -1.803 4.275 1.00 0.00 C ATOM 406 OE1 GLN A 26 5.404 -3.087 3.996 1.00 0.00 O flip ATOM 407 NE2 GLN A 26 5.429 -1.356 5.411 1.00 0.00 N flip ATOM 0 H GLN A 26 3.430 -1.226 0.254 1.00 0.00 H new ATOM 0 HA GLN A 26 5.398 0.688 1.255 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.424 -1.876 1.948 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.066 -2.131 1.390 1.00 0.00 H new ATOM 0 HG2 GLN A 26 6.994 -0.789 3.055 1.00 0.00 H new ATOM 0 HG3 GLN A 26 5.508 0.104 3.314 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.560 -0.360 5.586 1.00 0.00 H new ATOM 0 HE22 GLN A 26 5.187 -1.981 6.180 1.00 0.00 H new ATOM 416 N LEU A 27 7.001 0.609 -0.608 1.00 0.00 N ATOM 417 CA LEU A 27 7.789 0.698 -1.827 1.00 0.00 C ATOM 418 C LEU A 27 9.251 0.349 -1.610 1.00 0.00 C ATOM 419 O LEU A 27 9.830 0.656 -0.570 1.00 0.00 O ATOM 420 CB LEU A 27 7.690 2.105 -2.408 1.00 0.00 C ATOM 421 CG LEU A 27 6.282 2.538 -2.822 1.00 0.00 C ATOM 422 CD1 LEU A 27 6.286 3.975 -3.322 1.00 0.00 C ATOM 423 CD2 LEU A 27 5.728 1.604 -3.885 1.00 0.00 C ATOM 0 H LEU A 27 7.132 1.386 0.040 1.00 0.00 H new ATOM 0 HA LEU A 27 7.377 -0.033 -2.522 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.069 2.813 -1.671 1.00 0.00 H new ATOM 0 HB3 LEU A 27 8.344 2.169 -3.278 1.00 0.00 H new ATOM 0 HG LEU A 27 5.636 2.484 -1.946 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.275 4.262 -3.611 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.638 4.635 -2.529 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.948 4.058 -4.184 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.726 1.927 -4.167 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.376 1.625 -4.761 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.684 0.589 -3.490 1.00 0.00 H new ATOM 435 N ALA A 28 9.843 -0.263 -2.626 1.00 0.00 N ATOM 436 CA ALA A 28 11.257 -0.609 -2.620 1.00 0.00 C ATOM 437 C ALA A 28 12.097 0.572 -3.105 1.00 0.00 C ATOM 438 O ALA A 28 12.947 0.427 -3.982 1.00 0.00 O ATOM 439 CB ALA A 28 11.486 -1.820 -3.508 1.00 0.00 C ATOM 0 H ALA A 28 9.355 -0.534 -3.480 1.00 0.00 H new ATOM 0 HA ALA A 28 11.562 -0.849 -1.601 1.00 0.00 H new ATOM 0 HB1 ALA A 28 12.545 -2.079 -3.504 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.905 -2.662 -3.132 1.00 0.00 H new ATOM 0 HB3 ALA A 28 11.173 -1.589 -4.526 1.00 0.00 H new ATOM 445 N ASN A 29 11.857 1.740 -2.523 1.00 0.00 N ATOM 446 CA ASN A 29 12.525 2.959 -2.966 1.00 0.00 C ATOM 447 C ASN A 29 13.195 3.675 -1.800 1.00 0.00 C ATOM 448 O ASN A 29 14.418 3.786 -1.750 1.00 0.00 O ATOM 449 CB ASN A 29 11.534 3.908 -3.658 1.00 0.00 C ATOM 450 CG ASN A 29 10.987 3.346 -4.959 1.00 0.00 C ATOM 451 OD1 ASN A 29 9.828 2.701 -4.890 1.00 0.00 O flip ATOM 452 ND2 ASN A 29 11.590 3.504 -6.020 1.00 0.00 N flip ATOM 0 H ASN A 29 11.208 1.870 -1.747 1.00 0.00 H new ATOM 0 HA ASN A 29 13.293 2.667 -3.683 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.705 4.116 -2.981 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.029 4.859 -3.858 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.478 4.005 -6.032 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.202 3.134 -6.887 1.00 0.00 H new ATOM 459 N GLU A 30 12.393 4.142 -0.855 1.00 0.00 N ATOM 460 CA GLU A 30 12.897 4.941 0.259 1.00 0.00 C ATOM 461 C GLU A 30 13.399 4.064 1.410 1.00 0.00 C ATOM 462 O GLU A 30 12.983 4.208 2.563 1.00 0.00 O ATOM 463 CB GLU A 30 11.807 5.905 0.733 1.00 0.00 C ATOM 464 CG GLU A 30 10.468 5.237 0.999 1.00 0.00 C ATOM 465 CD GLU A 30 9.370 6.238 1.286 1.00 0.00 C ATOM 466 OE1 GLU A 30 9.233 6.652 2.452 1.00 0.00 O ATOM 467 OE2 GLU A 30 8.647 6.614 0.343 1.00 0.00 O ATOM 0 H GLU A 30 11.386 3.982 -0.835 1.00 0.00 H new ATOM 0 HA GLU A 30 13.754 5.516 -0.092 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.143 6.398 1.645 1.00 0.00 H new ATOM 0 HB3 GLU A 30 11.671 6.683 -0.019 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.189 4.633 0.136 1.00 0.00 H new ATOM 0 HG3 GLU A 30 10.566 4.557 1.845 1.00 0.00 H new ATOM 474 N GLY A 31 14.290 3.146 1.076 1.00 0.00 N ATOM 475 CA GLY A 31 14.942 2.329 2.081 1.00 0.00 C ATOM 476 C GLY A 31 14.681 0.859 1.864 1.00 0.00 C ATOM 477 O GLY A 31 15.604 0.074 1.643 1.00 0.00 O ATOM 0 H GLY A 31 14.577 2.949 0.117 1.00 0.00 H new ATOM 0 HA2 GLY A 31 16.016 2.514 2.059 1.00 0.00 H new ATOM 0 HA3 GLY A 31 14.588 2.619 3.070 1.00 0.00 H new ATOM 481 N CYS A 32 13.410 0.505 1.932 1.00 0.00 N ATOM 482 CA CYS A 32 12.946 -0.849 1.666 1.00 0.00 C ATOM 483 C CYS A 32 13.398 -1.340 0.288 1.00 0.00 C ATOM 484 O CYS A 32 13.614 -0.540 -0.624 1.00 0.00 O ATOM 485 CB CYS A 32 11.425 -0.867 1.768 1.00 0.00 C ATOM 486 SG CYS A 32 10.627 -2.206 0.839 1.00 0.00 S ATOM 0 H CYS A 32 12.662 1.154 2.176 1.00 0.00 H new ATOM 0 HA CYS A 32 13.380 -1.525 2.402 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.144 -0.952 2.818 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.038 0.087 1.411 1.00 0.00 H new ATOM 491 N ASP A 33 13.557 -2.653 0.142 1.00 0.00 N ATOM 492 CA ASP A 33 13.979 -3.222 -1.131 1.00 0.00 C ATOM 493 C ASP A 33 12.953 -4.208 -1.694 1.00 0.00 C ATOM 494 O ASP A 33 13.109 -4.685 -2.819 1.00 0.00 O ATOM 495 CB ASP A 33 15.343 -3.907 -0.997 1.00 0.00 C ATOM 496 CG ASP A 33 15.296 -5.169 -0.161 1.00 0.00 C ATOM 497 OD1 ASP A 33 14.998 -5.077 1.047 1.00 0.00 O ATOM 498 OD2 ASP A 33 15.583 -6.261 -0.706 1.00 0.00 O ATOM 0 H ASP A 33 13.401 -3.336 0.883 1.00 0.00 H new ATOM 0 HA ASP A 33 14.062 -2.393 -1.833 1.00 0.00 H new ATOM 0 HB2 ASP A 33 15.719 -4.151 -1.991 1.00 0.00 H new ATOM 0 HB3 ASP A 33 16.051 -3.209 -0.550 1.00 0.00 H new ATOM 503 N ILE A 34 11.903 -4.513 -0.935 1.00 0.00 N ATOM 504 CA ILE A 34 10.850 -5.396 -1.435 1.00 0.00 C ATOM 505 C ILE A 34 9.472 -4.755 -1.272 1.00 0.00 C ATOM 506 O ILE A 34 8.999 -4.509 -0.170 1.00 0.00 O ATOM 507 CB ILE A 34 10.868 -6.791 -0.762 1.00 0.00 C ATOM 508 CG1 ILE A 34 10.543 -6.707 0.733 1.00 0.00 C ATOM 509 CG2 ILE A 34 12.226 -7.440 -0.952 1.00 0.00 C ATOM 510 CD1 ILE A 34 10.553 -8.052 1.436 1.00 0.00 C ATOM 0 H ILE A 34 11.758 -4.169 0.014 1.00 0.00 H new ATOM 0 HA ILE A 34 11.054 -5.543 -2.496 1.00 0.00 H new ATOM 0 HB ILE A 34 10.098 -7.396 -1.239 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.265 -6.049 1.216 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.562 -6.249 0.857 1.00 0.00 H new ATOM 0 HG21 ILE A 34 12.230 -8.421 -0.476 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.430 -7.553 -2.017 1.00 0.00 H new ATOM 0 HG23 ILE A 34 12.995 -6.814 -0.500 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.314 -7.913 2.490 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.811 -8.707 0.979 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.541 -8.503 1.344 1.00 0.00 H new ATOM 522 N ASN A 35 8.816 -4.485 -2.374 1.00 0.00 N ATOM 523 CA ASN A 35 7.572 -3.727 -2.326 1.00 0.00 C ATOM 524 C ASN A 35 6.379 -4.630 -2.010 1.00 0.00 C ATOM 525 O ASN A 35 6.077 -5.571 -2.741 1.00 0.00 O ATOM 526 CB ASN A 35 7.351 -2.941 -3.632 1.00 0.00 C ATOM 527 CG ASN A 35 7.245 -3.818 -4.872 1.00 0.00 C ATOM 528 OD1 ASN A 35 6.158 -4.252 -5.251 1.00 0.00 O ATOM 529 ND2 ASN A 35 8.369 -4.054 -5.536 1.00 0.00 N ATOM 0 H ASN A 35 9.111 -4.771 -3.308 1.00 0.00 H new ATOM 0 HA ASN A 35 7.656 -3.004 -1.514 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.440 -2.350 -3.539 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.174 -2.239 -3.765 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.349 -4.611 -6.390 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.253 -3.678 -5.192 1.00 0.00 H new ATOM 536 N ALA A 36 5.731 -4.352 -0.889 1.00 0.00 N ATOM 537 CA ALA A 36 4.561 -5.108 -0.465 1.00 0.00 C ATOM 538 C ALA A 36 3.344 -4.196 -0.339 1.00 0.00 C ATOM 539 O ALA A 36 3.447 -3.070 0.145 1.00 0.00 O ATOM 540 CB ALA A 36 4.840 -5.811 0.856 1.00 0.00 C ATOM 0 H ALA A 36 5.998 -3.602 -0.251 1.00 0.00 H new ATOM 0 HA ALA A 36 4.343 -5.861 -1.223 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.958 -6.373 1.163 1.00 0.00 H new ATOM 0 HB2 ALA A 36 5.681 -6.494 0.734 1.00 0.00 H new ATOM 0 HB3 ALA A 36 5.081 -5.070 1.618 1.00 0.00 H new ATOM 546 N ILE A 37 2.198 -4.682 -0.782 1.00 0.00 N ATOM 547 CA ILE A 37 0.962 -3.924 -0.696 1.00 0.00 C ATOM 548 C ILE A 37 0.312 -4.128 0.667 1.00 0.00 C ATOM 549 O ILE A 37 -0.177 -5.209 0.968 1.00 0.00 O ATOM 550 CB ILE A 37 -0.028 -4.345 -1.807 1.00 0.00 C ATOM 551 CG1 ILE A 37 0.550 -4.037 -3.193 1.00 0.00 C ATOM 552 CG2 ILE A 37 -1.371 -3.659 -1.620 1.00 0.00 C ATOM 553 CD1 ILE A 37 0.899 -2.578 -3.397 1.00 0.00 C ATOM 0 H ILE A 37 2.098 -5.604 -1.207 1.00 0.00 H new ATOM 0 HA ILE A 37 1.207 -2.870 -0.829 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.183 -5.421 -1.734 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.445 -4.640 -3.346 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.171 -4.338 -3.953 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.052 -3.970 -2.413 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.790 -3.936 -0.653 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.236 -2.578 -1.661 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.302 -2.437 -4.400 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.003 -1.969 -3.277 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.644 -2.276 -2.661 1.00 0.00 H new ATOM 565 N ILE A 38 0.314 -3.098 1.498 1.00 0.00 N ATOM 566 CA ILE A 38 -0.239 -3.220 2.838 1.00 0.00 C ATOM 567 C ILE A 38 -1.718 -2.858 2.848 1.00 0.00 C ATOM 568 O ILE A 38 -2.084 -1.679 2.830 1.00 0.00 O ATOM 569 CB ILE A 38 0.504 -2.328 3.858 1.00 0.00 C ATOM 570 CG1 ILE A 38 2.011 -2.583 3.795 1.00 0.00 C ATOM 571 CG2 ILE A 38 -0.016 -2.577 5.267 1.00 0.00 C ATOM 572 CD1 ILE A 38 2.399 -4.021 4.059 1.00 0.00 C ATOM 0 H ILE A 38 0.688 -2.177 1.272 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.111 -4.262 3.133 1.00 0.00 H new ATOM 0 HB ILE A 38 0.317 -1.286 3.600 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.378 -2.292 2.811 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.509 -1.943 4.523 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.520 -1.940 5.970 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -1.081 -2.348 5.308 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.140 -3.622 5.533 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.482 -4.123 3.997 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.064 -4.311 5.055 1.00 0.00 H new ATOM 0 HD13 ILE A 38 1.931 -4.666 3.316 1.00 0.00 H new ATOM 584 N PHE A 39 -2.565 -3.874 2.843 1.00 0.00 N ATOM 585 CA PHE A 39 -3.994 -3.667 2.988 1.00 0.00 C ATOM 586 C PHE A 39 -4.383 -3.761 4.451 1.00 0.00 C ATOM 587 O PHE A 39 -4.209 -4.796 5.089 1.00 0.00 O ATOM 588 CB PHE A 39 -4.807 -4.684 2.184 1.00 0.00 C ATOM 589 CG PHE A 39 -4.806 -4.451 0.699 1.00 0.00 C ATOM 590 CD1 PHE A 39 -4.875 -3.169 0.175 1.00 0.00 C ATOM 591 CD2 PHE A 39 -4.760 -5.525 -0.172 1.00 0.00 C ATOM 592 CE1 PHE A 39 -4.884 -2.967 -1.192 1.00 0.00 C ATOM 593 CE2 PHE A 39 -4.768 -5.330 -1.533 1.00 0.00 C ATOM 594 CZ PHE A 39 -4.833 -4.055 -2.046 1.00 0.00 C ATOM 0 H PHE A 39 -2.287 -4.850 2.740 1.00 0.00 H new ATOM 0 HA PHE A 39 -4.219 -2.673 2.600 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -4.415 -5.682 2.382 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -5.837 -4.670 2.540 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.922 -2.320 0.841 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.717 -6.530 0.222 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -4.931 -1.965 -1.592 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -4.723 -6.178 -2.200 1.00 0.00 H new ATOM 0 HZ PHE A 39 -4.844 -3.903 -3.115 1.00 0.00 H new ATOM 604 N HIS A 40 -4.910 -2.679 4.976 1.00 0.00 N ATOM 605 CA HIS A 40 -5.343 -2.639 6.358 1.00 0.00 C ATOM 606 C HIS A 40 -6.785 -3.095 6.402 1.00 0.00 C ATOM 607 O HIS A 40 -7.661 -2.447 5.826 1.00 0.00 O ATOM 608 CB HIS A 40 -5.214 -1.225 6.939 1.00 0.00 C ATOM 609 CG HIS A 40 -3.903 -0.571 6.639 1.00 0.00 C ATOM 610 ND1 HIS A 40 -2.928 -0.335 7.581 1.00 0.00 N ATOM 611 CD2 HIS A 40 -3.420 -0.083 5.477 1.00 0.00 C ATOM 612 CE1 HIS A 40 -1.908 0.277 7.002 1.00 0.00 C ATOM 613 NE2 HIS A 40 -2.185 0.438 5.729 1.00 0.00 N ATOM 0 H HIS A 40 -5.051 -1.808 4.464 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.714 -3.293 6.961 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -6.019 -0.604 6.544 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -5.348 -1.272 8.020 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -2.983 -0.591 8.567 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -3.921 -0.102 4.520 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -1.000 0.591 7.494 1.00 0.00 H new ATOM 622 N THR A 41 -7.026 -4.217 7.047 1.00 0.00 N ATOM 623 CA THR A 41 -8.335 -4.832 7.008 1.00 0.00 C ATOM 624 C THR A 41 -9.293 -4.208 8.006 1.00 0.00 C ATOM 625 O THR A 41 -8.887 -3.520 8.943 1.00 0.00 O ATOM 626 CB THR A 41 -8.250 -6.347 7.263 1.00 0.00 C ATOM 627 OG1 THR A 41 -7.509 -6.601 8.459 1.00 0.00 O ATOM 628 CG2 THR A 41 -7.596 -7.052 6.088 1.00 0.00 C ATOM 0 H THR A 41 -6.335 -4.720 7.603 1.00 0.00 H new ATOM 0 HA THR A 41 -8.723 -4.657 6.005 1.00 0.00 H new ATOM 0 HB THR A 41 -9.262 -6.735 7.380 1.00 0.00 H new ATOM 0 HG1 THR A 41 -6.550 -6.521 8.273 1.00 0.00 H new ATOM 0 HG21 THR A 41 -7.545 -8.122 6.288 1.00 0.00 H new ATOM 0 HG22 THR A 41 -8.184 -6.879 5.187 1.00 0.00 H new ATOM 0 HG23 THR A 41 -6.588 -6.662 5.944 1.00 0.00 H new ATOM 636 N LYS A 42 -10.573 -4.457 7.774 1.00 0.00 N ATOM 637 CA LYS A 42 -11.636 -4.131 8.715 1.00 0.00 C ATOM 638 C LYS A 42 -11.419 -4.874 10.044 1.00 0.00 C ATOM 639 O LYS A 42 -12.151 -4.686 11.015 1.00 0.00 O ATOM 640 CB LYS A 42 -12.978 -4.526 8.080 1.00 0.00 C ATOM 641 CG LYS A 42 -14.212 -4.111 8.870 1.00 0.00 C ATOM 642 CD LYS A 42 -15.487 -4.656 8.232 1.00 0.00 C ATOM 643 CE LYS A 42 -15.751 -4.039 6.860 1.00 0.00 C ATOM 644 NZ LYS A 42 -16.243 -2.636 6.956 1.00 0.00 N ATOM 0 H LYS A 42 -10.908 -4.897 6.917 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.633 -3.063 8.931 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -13.036 -4.083 7.086 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -12.996 -5.608 7.949 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -14.131 -4.475 9.894 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -14.265 -3.024 8.922 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -15.408 -5.739 8.133 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -16.334 -4.456 8.888 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -14.834 -4.060 6.272 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -16.485 -4.643 6.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -16.408 -2.260 6.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -17.133 -2.616 7.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -15.532 -2.051 7.440 1.00 0.00 H new ATOM 658 N LYS A 43 -10.394 -5.721 10.063 1.00 0.00 N ATOM 659 CA LYS A 43 -10.019 -6.466 11.247 1.00 0.00 C ATOM 660 C LYS A 43 -8.693 -5.952 11.821 1.00 0.00 C ATOM 661 O LYS A 43 -8.051 -6.638 12.616 1.00 0.00 O ATOM 662 CB LYS A 43 -9.921 -7.963 10.925 1.00 0.00 C ATOM 663 CG LYS A 43 -11.250 -8.596 10.534 1.00 0.00 C ATOM 664 CD LYS A 43 -12.283 -8.464 11.641 1.00 0.00 C ATOM 665 CE LYS A 43 -13.587 -9.137 11.263 1.00 0.00 C ATOM 666 NZ LYS A 43 -14.636 -8.907 12.287 1.00 0.00 N ATOM 0 H LYS A 43 -9.803 -5.906 9.253 1.00 0.00 H new ATOM 0 HA LYS A 43 -10.792 -6.320 12.001 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -9.209 -8.104 10.112 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -9.521 -8.487 11.794 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -11.626 -8.122 9.627 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -11.097 -9.650 10.303 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -11.895 -8.908 12.558 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -12.463 -7.409 11.849 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -13.928 -8.757 10.300 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -13.423 -10.208 11.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -15.515 -9.381 11.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -14.320 -9.292 13.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -14.809 -7.886 12.383 1.00 0.00 H new ATOM 680 N LYS A 44 -8.294 -4.746 11.391 1.00 0.00 N ATOM 681 CA LYS A 44 -7.071 -4.066 11.865 1.00 0.00 C ATOM 682 C LYS A 44 -5.799 -4.669 11.272 1.00 0.00 C ATOM 683 O LYS A 44 -4.761 -4.004 11.210 1.00 0.00 O ATOM 684 CB LYS A 44 -6.961 -4.069 13.394 1.00 0.00 C ATOM 685 CG LYS A 44 -7.962 -3.171 14.101 1.00 0.00 C ATOM 686 CD LYS A 44 -7.615 -3.048 15.576 1.00 0.00 C ATOM 687 CE LYS A 44 -8.611 -2.183 16.334 1.00 0.00 C ATOM 688 NZ LYS A 44 -9.971 -2.782 16.352 1.00 0.00 N ATOM 0 H LYS A 44 -8.813 -4.207 10.698 1.00 0.00 H new ATOM 0 HA LYS A 44 -7.163 -3.037 11.519 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -7.092 -5.090 13.753 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.954 -3.759 13.673 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.965 -2.184 13.638 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -8.967 -3.578 13.990 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -7.585 -4.041 16.024 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -6.617 -2.623 15.678 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -8.263 -2.043 17.358 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -8.656 -1.196 15.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -10.579 -2.244 17.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -10.376 -2.753 15.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -9.911 -3.770 16.672 1.00 0.00 H new ATOM 702 N LEU A 45 -5.886 -5.908 10.814 1.00 0.00 N ATOM 703 CA LEU A 45 -4.715 -6.637 10.350 1.00 0.00 C ATOM 704 C LEU A 45 -4.168 -6.036 9.063 1.00 0.00 C ATOM 705 O LEU A 45 -4.862 -5.983 8.044 1.00 0.00 O ATOM 706 CB LEU A 45 -5.059 -8.112 10.117 1.00 0.00 C ATOM 707 CG LEU A 45 -5.579 -8.873 11.339 1.00 0.00 C ATOM 708 CD1 LEU A 45 -5.982 -10.286 10.947 1.00 0.00 C ATOM 709 CD2 LEU A 45 -4.524 -8.904 12.436 1.00 0.00 C ATOM 0 H LEU A 45 -6.759 -6.432 10.753 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.951 -6.561 11.124 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.810 -8.171 9.329 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.168 -8.620 9.748 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.458 -8.355 11.723 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -6.350 -10.816 11.825 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -6.768 -10.244 10.193 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -5.117 -10.812 10.542 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.911 -9.449 13.297 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.628 -9.401 12.065 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.277 -7.885 12.733 1.00 0.00 H new ATOM 721 N SER A 46 -2.932 -5.560 9.125 1.00 0.00 N ATOM 722 CA SER A 46 -2.251 -5.056 7.953 1.00 0.00 C ATOM 723 C SER A 46 -1.721 -6.229 7.139 1.00 0.00 C ATOM 724 O SER A 46 -0.713 -6.842 7.496 1.00 0.00 O ATOM 725 CB SER A 46 -1.123 -4.105 8.362 1.00 0.00 C ATOM 726 OG SER A 46 -0.318 -4.667 9.387 1.00 0.00 O ATOM 0 H SER A 46 -2.382 -5.515 9.983 1.00 0.00 H new ATOM 0 HA SER A 46 -2.949 -4.490 7.336 1.00 0.00 H new ATOM 0 HB2 SER A 46 -0.504 -3.878 7.494 1.00 0.00 H new ATOM 0 HB3 SER A 46 -1.547 -3.162 8.706 1.00 0.00 H new ATOM 0 HG SER A 46 -0.128 -5.605 9.176 1.00 0.00 H new ATOM 732 N VAL A 47 -2.430 -6.556 6.074 1.00 0.00 N ATOM 733 CA VAL A 47 -2.104 -7.707 5.255 1.00 0.00 C ATOM 734 C VAL A 47 -1.016 -7.354 4.250 1.00 0.00 C ATOM 735 O VAL A 47 -1.094 -6.323 3.578 1.00 0.00 O ATOM 736 CB VAL A 47 -3.352 -8.226 4.509 1.00 0.00 C ATOM 737 CG1 VAL A 47 -3.011 -9.421 3.635 1.00 0.00 C ATOM 738 CG2 VAL A 47 -4.451 -8.589 5.496 1.00 0.00 C ATOM 0 H VAL A 47 -3.245 -6.033 5.754 1.00 0.00 H new ATOM 0 HA VAL A 47 -1.740 -8.494 5.915 1.00 0.00 H new ATOM 0 HB VAL A 47 -3.712 -7.426 3.862 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -3.909 -9.765 3.122 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -2.261 -9.131 2.899 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -2.618 -10.226 4.256 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -5.323 -8.953 4.952 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -4.093 -9.367 6.170 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -4.726 -7.707 6.075 1.00 0.00 H new ATOM 748 N CYS A 48 -0.006 -8.205 4.151 1.00 0.00 N ATOM 749 CA CYS A 48 1.077 -7.984 3.213 1.00 0.00 C ATOM 750 C CYS A 48 0.684 -8.542 1.863 1.00 0.00 C ATOM 751 O CYS A 48 1.142 -9.606 1.440 1.00 0.00 O ATOM 752 CB CYS A 48 2.366 -8.626 3.715 1.00 0.00 C ATOM 753 SG CYS A 48 2.723 -8.249 5.465 1.00 0.00 S ATOM 0 H CYS A 48 0.084 -9.054 4.710 1.00 0.00 H new ATOM 0 HA CYS A 48 1.261 -6.914 3.118 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.299 -9.707 3.589 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.198 -8.284 3.099 1.00 0.00 H new ATOM 758 N ALA A 49 -0.197 -7.823 1.206 1.00 0.00 N ATOM 759 CA ALA A 49 -0.762 -8.253 -0.044 1.00 0.00 C ATOM 760 C ALA A 49 0.279 -8.216 -1.141 1.00 0.00 C ATOM 761 O ALA A 49 1.133 -7.331 -1.183 1.00 0.00 O ATOM 762 CB ALA A 49 -1.959 -7.379 -0.389 1.00 0.00 C ATOM 0 H ALA A 49 -0.541 -6.919 1.529 1.00 0.00 H new ATOM 0 HA ALA A 49 -1.100 -9.285 0.051 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -2.387 -7.706 -1.337 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -2.710 -7.464 0.396 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -1.639 -6.341 -0.474 1.00 0.00 H new ATOM 768 N ASN A 50 0.214 -9.196 -2.019 1.00 0.00 N ATOM 769 CA ASN A 50 1.186 -9.315 -3.082 1.00 0.00 C ATOM 770 C ASN A 50 0.772 -8.429 -4.236 1.00 0.00 C ATOM 771 O ASN A 50 -0.362 -8.507 -4.702 1.00 0.00 O ATOM 772 CB ASN A 50 1.317 -10.763 -3.576 1.00 0.00 C ATOM 773 CG ASN A 50 1.718 -11.772 -2.509 1.00 0.00 C ATOM 774 OD1 ASN A 50 1.285 -11.571 -1.275 1.00 0.00 O flip ATOM 775 ND2 ASN A 50 2.425 -12.736 -2.794 1.00 0.00 N flip ATOM 0 H ASN A 50 -0.503 -9.921 -2.016 1.00 0.00 H new ATOM 0 HA ASN A 50 2.155 -9.006 -2.689 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.365 -11.072 -4.007 1.00 0.00 H new ATOM 0 HB3 ASN A 50 2.054 -10.792 -4.378 1.00 0.00 H new ATOM 0 HD21 ASN A 50 2.745 -12.868 -3.753 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.691 -13.404 -2.071 1.00 0.00 H new ATOM 782 N PRO A 51 1.679 -7.572 -4.710 1.00 0.00 N ATOM 783 CA PRO A 51 1.440 -6.737 -5.897 1.00 0.00 C ATOM 784 C PRO A 51 1.278 -7.583 -7.166 1.00 0.00 C ATOM 785 O PRO A 51 1.104 -7.067 -8.268 1.00 0.00 O ATOM 786 CB PRO A 51 2.699 -5.859 -5.984 1.00 0.00 C ATOM 787 CG PRO A 51 3.341 -5.955 -4.637 1.00 0.00 C ATOM 788 CD PRO A 51 2.999 -7.317 -4.111 1.00 0.00 C ATOM 0 HA PRO A 51 0.519 -6.160 -5.816 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.371 -6.212 -6.766 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.443 -4.827 -6.225 1.00 0.00 H new ATOM 0 HG2 PRO A 51 4.421 -5.825 -4.709 1.00 0.00 H new ATOM 0 HG3 PRO A 51 2.970 -5.175 -3.972 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.732 -8.064 -4.414 1.00 0.00 H new ATOM 0 HD3 PRO A 51 2.959 -7.332 -3.022 1.00 0.00 H new ATOM 796 N LYS A 52 1.313 -8.893 -6.969 1.00 0.00 N ATOM 797 CA LYS A 52 1.257 -9.871 -8.042 1.00 0.00 C ATOM 798 C LYS A 52 -0.175 -10.322 -8.318 1.00 0.00 C ATOM 799 O LYS A 52 -0.494 -10.777 -9.413 1.00 0.00 O ATOM 800 CB LYS A 52 2.092 -11.081 -7.633 1.00 0.00 C ATOM 801 CG LYS A 52 3.553 -10.746 -7.383 1.00 0.00 C ATOM 802 CD LYS A 52 4.342 -11.948 -6.891 1.00 0.00 C ATOM 803 CE LYS A 52 4.395 -13.061 -7.929 1.00 0.00 C ATOM 804 NZ LYS A 52 5.350 -14.132 -7.539 1.00 0.00 N ATOM 0 H LYS A 52 1.382 -9.312 -6.042 1.00 0.00 H new ATOM 0 HA LYS A 52 1.645 -9.413 -8.952 1.00 0.00 H new ATOM 0 HB2 LYS A 52 1.667 -11.518 -6.730 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.029 -11.838 -8.414 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.001 -10.372 -8.304 1.00 0.00 H new ATOM 0 HG3 LYS A 52 3.619 -9.944 -6.648 1.00 0.00 H new ATOM 0 HD2 LYS A 52 5.356 -11.638 -6.641 1.00 0.00 H new ATOM 0 HD3 LYS A 52 3.890 -12.328 -5.975 1.00 0.00 H new ATOM 0 HE2 LYS A 52 3.400 -13.489 -8.055 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.688 -12.646 -8.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 5.359 -14.872 -8.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.304 -13.729 -7.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 5.056 -14.545 -6.631 1.00 0.00 H new ATOM 818 N GLN A 53 -1.035 -10.166 -7.323 1.00 0.00 N ATOM 819 CA GLN A 53 -2.370 -10.751 -7.362 1.00 0.00 C ATOM 820 C GLN A 53 -3.378 -9.749 -7.922 1.00 0.00 C ATOM 821 O GLN A 53 -3.375 -8.584 -7.531 1.00 0.00 O ATOM 822 CB GLN A 53 -2.773 -11.177 -5.946 1.00 0.00 C ATOM 823 CG GLN A 53 -1.591 -11.268 -4.985 1.00 0.00 C ATOM 824 CD GLN A 53 -1.997 -11.627 -3.579 1.00 0.00 C ATOM 825 OE1 GLN A 53 -2.230 -10.615 -2.767 1.00 0.00 O flip ATOM 826 NE2 GLN A 53 -2.089 -12.794 -3.215 1.00 0.00 N flip ATOM 0 H GLN A 53 -0.833 -9.637 -6.475 1.00 0.00 H new ATOM 0 HA GLN A 53 -2.362 -11.623 -8.016 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -3.499 -10.465 -5.552 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -3.270 -12.146 -5.993 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -0.887 -12.013 -5.355 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -1.067 -10.313 -4.972 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.901 -13.550 -3.873 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.354 -13.009 -2.254 1.00 0.00 H new ATOM 835 N THR A 54 -4.232 -10.203 -8.838 1.00 0.00 N ATOM 836 CA THR A 54 -5.207 -9.326 -9.488 1.00 0.00 C ATOM 837 C THR A 54 -6.238 -8.755 -8.520 1.00 0.00 C ATOM 838 O THR A 54 -6.715 -7.640 -8.720 1.00 0.00 O ATOM 839 CB THR A 54 -5.954 -10.031 -10.627 1.00 0.00 C ATOM 840 OG1 THR A 54 -6.195 -11.402 -10.285 1.00 0.00 O ATOM 841 CG2 THR A 54 -5.179 -9.938 -11.927 1.00 0.00 C ATOM 0 H THR A 54 -4.269 -11.174 -9.148 1.00 0.00 H new ATOM 0 HA THR A 54 -4.612 -8.506 -9.891 1.00 0.00 H new ATOM 0 HB THR A 54 -6.911 -9.529 -10.770 1.00 0.00 H new ATOM 0 HG1 THR A 54 -6.674 -11.843 -11.018 1.00 0.00 H new ATOM 0 HG21 THR A 54 -5.732 -10.446 -12.717 1.00 0.00 H new ATOM 0 HG22 THR A 54 -5.043 -8.890 -12.195 1.00 0.00 H new ATOM 0 HG23 THR A 54 -4.204 -10.411 -11.804 1.00 0.00 H new ATOM 849 N TRP A 55 -6.595 -9.513 -7.486 1.00 0.00 N ATOM 850 CA TRP A 55 -7.525 -9.008 -6.482 1.00 0.00 C ATOM 851 C TRP A 55 -6.917 -7.792 -5.800 1.00 0.00 C ATOM 852 O TRP A 55 -7.613 -6.841 -5.446 1.00 0.00 O ATOM 853 CB TRP A 55 -7.910 -10.093 -5.476 1.00 0.00 C ATOM 854 CG TRP A 55 -6.831 -10.449 -4.522 1.00 0.00 C ATOM 855 CD1 TRP A 55 -5.915 -11.415 -4.639 1.00 0.00 C ATOM 856 CD2 TRP A 55 -6.577 -9.822 -3.302 1.00 0.00 C ATOM 857 NE1 TRP A 55 -5.106 -11.439 -3.551 1.00 0.00 N ATOM 858 CE2 TRP A 55 -5.494 -10.459 -2.703 1.00 0.00 C ATOM 859 CE3 TRP A 55 -7.174 -8.783 -2.672 1.00 0.00 C ATOM 860 CZ2 TRP A 55 -5.001 -10.065 -1.467 1.00 0.00 C ATOM 861 CZ3 TRP A 55 -6.706 -8.392 -1.479 1.00 0.00 C ATOM 862 CH2 TRP A 55 -5.630 -9.016 -0.871 1.00 0.00 C ATOM 0 H TRP A 55 -6.261 -10.463 -7.323 1.00 0.00 H new ATOM 0 HA TRP A 55 -8.450 -8.706 -6.974 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -8.781 -9.758 -4.913 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -8.208 -10.989 -6.021 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -5.831 -12.084 -5.483 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -4.334 -12.088 -3.398 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -8.014 -8.277 -3.124 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -4.163 -10.564 -1.003 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -7.183 -7.564 -0.976 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.285 -8.665 0.090 1.00 0.00 H new ATOM 873 N VAL A 56 -5.600 -7.827 -5.672 1.00 0.00 N ATOM 874 CA VAL A 56 -4.841 -6.701 -5.168 1.00 0.00 C ATOM 875 C VAL A 56 -4.841 -5.577 -6.188 1.00 0.00 C ATOM 876 O VAL A 56 -5.159 -4.442 -5.864 1.00 0.00 O ATOM 877 CB VAL A 56 -3.392 -7.121 -4.850 1.00 0.00 C ATOM 878 CG1 VAL A 56 -2.473 -5.920 -4.762 1.00 0.00 C ATOM 879 CG2 VAL A 56 -3.354 -7.901 -3.558 1.00 0.00 C ATOM 0 H VAL A 56 -5.031 -8.638 -5.915 1.00 0.00 H new ATOM 0 HA VAL A 56 -5.311 -6.352 -4.249 1.00 0.00 H new ATOM 0 HB VAL A 56 -3.037 -7.752 -5.665 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -1.460 -6.253 -4.537 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -2.477 -5.388 -5.714 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.820 -5.253 -3.972 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -2.327 -8.194 -3.340 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -3.734 -7.280 -2.747 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.974 -8.793 -3.653 1.00 0.00 H new ATOM 889 N LYS A 57 -4.513 -5.924 -7.430 1.00 0.00 N ATOM 890 CA LYS A 57 -4.438 -4.958 -8.519 1.00 0.00 C ATOM 891 C LYS A 57 -5.756 -4.214 -8.689 1.00 0.00 C ATOM 892 O LYS A 57 -5.771 -3.026 -9.013 1.00 0.00 O ATOM 893 CB LYS A 57 -4.048 -5.675 -9.812 1.00 0.00 C ATOM 894 CG LYS A 57 -2.708 -6.381 -9.709 1.00 0.00 C ATOM 895 CD LYS A 57 -2.382 -7.179 -10.959 1.00 0.00 C ATOM 896 CE LYS A 57 -1.054 -7.901 -10.812 1.00 0.00 C ATOM 897 NZ LYS A 57 -0.725 -8.729 -12.002 1.00 0.00 N ATOM 0 H LYS A 57 -4.293 -6.880 -7.708 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.676 -4.217 -8.277 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.819 -6.403 -10.066 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.011 -4.952 -10.627 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -1.924 -5.644 -9.536 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.716 -7.047 -8.846 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.174 -7.903 -11.150 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -2.344 -6.513 -11.821 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -0.262 -7.170 -10.651 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -1.085 -8.537 -9.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 0.190 -9.202 -11.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -1.466 -9.445 -12.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -0.668 -8.120 -12.843 1.00 0.00 H new ATOM 911 N TYR A 58 -6.858 -4.913 -8.455 1.00 0.00 N ATOM 912 CA TYR A 58 -8.165 -4.290 -8.480 1.00 0.00 C ATOM 913 C TYR A 58 -8.288 -3.285 -7.333 1.00 0.00 C ATOM 914 O TYR A 58 -8.545 -2.098 -7.555 1.00 0.00 O ATOM 915 CB TYR A 58 -9.266 -5.354 -8.387 1.00 0.00 C ATOM 916 CG TYR A 58 -10.576 -4.843 -7.820 1.00 0.00 C ATOM 917 CD1 TYR A 58 -11.224 -3.738 -8.366 1.00 0.00 C ATOM 918 CD2 TYR A 58 -11.158 -5.462 -6.723 1.00 0.00 C ATOM 919 CE1 TYR A 58 -12.410 -3.271 -7.833 1.00 0.00 C ATOM 920 CE2 TYR A 58 -12.342 -5.003 -6.187 1.00 0.00 C ATOM 921 CZ TYR A 58 -12.966 -3.909 -6.743 1.00 0.00 C ATOM 922 OH TYR A 58 -14.149 -3.454 -6.202 1.00 0.00 O ATOM 0 H TYR A 58 -6.868 -5.911 -8.246 1.00 0.00 H new ATOM 0 HA TYR A 58 -8.284 -3.758 -9.424 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -9.447 -5.761 -9.382 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.910 -6.176 -7.766 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -10.792 -3.238 -9.220 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -10.674 -6.320 -6.281 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -12.899 -2.411 -8.267 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -12.779 -5.500 -5.333 1.00 0.00 H new ATOM 0 HH TYR A 58 -14.522 -4.139 -5.608 1.00 0.00 H new ATOM 932 N ILE A 59 -8.072 -3.770 -6.109 1.00 0.00 N ATOM 933 CA ILE A 59 -8.228 -2.944 -4.919 1.00 0.00 C ATOM 934 C ILE A 59 -7.270 -1.755 -4.945 1.00 0.00 C ATOM 935 O ILE A 59 -7.683 -0.618 -4.728 1.00 0.00 O ATOM 936 CB ILE A 59 -8.009 -3.756 -3.621 1.00 0.00 C ATOM 937 CG1 ILE A 59 -9.039 -4.883 -3.529 1.00 0.00 C ATOM 938 CG2 ILE A 59 -8.110 -2.853 -2.394 1.00 0.00 C ATOM 939 CD1 ILE A 59 -8.818 -5.817 -2.363 1.00 0.00 C ATOM 0 H ILE A 59 -7.789 -4.731 -5.920 1.00 0.00 H new ATOM 0 HA ILE A 59 -9.254 -2.577 -4.925 1.00 0.00 H new ATOM 0 HB ILE A 59 -7.008 -4.187 -3.649 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -10.035 -4.447 -3.449 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -9.016 -5.460 -4.454 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -7.953 -3.445 -1.493 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.351 -2.073 -2.453 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -9.099 -2.395 -2.359 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -9.587 -6.589 -2.364 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -7.836 -6.283 -2.451 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -8.871 -5.254 -1.431 1.00 0.00 H new ATOM 951 N VAL A 60 -5.998 -2.017 -5.240 1.00 0.00 N ATOM 952 CA VAL A 60 -4.979 -0.970 -5.246 1.00 0.00 C ATOM 953 C VAL A 60 -5.275 0.100 -6.298 1.00 0.00 C ATOM 954 O VAL A 60 -4.955 1.265 -6.096 1.00 0.00 O ATOM 955 CB VAL A 60 -3.551 -1.543 -5.460 1.00 0.00 C ATOM 956 CG1 VAL A 60 -3.409 -2.213 -6.817 1.00 0.00 C ATOM 957 CG2 VAL A 60 -2.496 -0.463 -5.313 1.00 0.00 C ATOM 0 H VAL A 60 -5.649 -2.945 -5.478 1.00 0.00 H new ATOM 0 HA VAL A 60 -5.013 -0.507 -4.260 1.00 0.00 H new ATOM 0 HB VAL A 60 -3.398 -2.295 -4.686 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -2.396 -2.600 -6.927 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -4.122 -3.034 -6.894 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -3.607 -1.486 -7.604 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.508 -0.896 -5.468 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -2.670 0.319 -6.052 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -2.551 -0.034 -4.312 1.00 0.00 H new ATOM 967 N ARG A 61 -5.899 -0.285 -7.411 1.00 0.00 N ATOM 968 CA ARG A 61 -6.260 0.687 -8.435 1.00 0.00 C ATOM 969 C ARG A 61 -7.247 1.699 -7.869 1.00 0.00 C ATOM 970 O ARG A 61 -7.070 2.914 -8.016 1.00 0.00 O ATOM 971 CB ARG A 61 -6.868 0.010 -9.665 1.00 0.00 C ATOM 972 CG ARG A 61 -7.138 0.984 -10.800 1.00 0.00 C ATOM 973 CD ARG A 61 -8.137 0.436 -11.803 1.00 0.00 C ATOM 974 NE ARG A 61 -7.628 -0.715 -12.543 1.00 0.00 N ATOM 975 CZ ARG A 61 -8.379 -1.447 -13.367 1.00 0.00 C ATOM 976 NH1 ARG A 61 -9.671 -1.179 -13.501 1.00 0.00 N ATOM 977 NH2 ARG A 61 -7.843 -2.449 -14.052 1.00 0.00 N ATOM 0 H ARG A 61 -6.160 -1.248 -7.622 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.347 1.196 -8.744 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -6.193 -0.771 -10.015 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -7.800 -0.478 -9.382 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -7.515 1.921 -10.390 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -6.202 1.213 -11.310 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -9.050 0.150 -11.280 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -8.406 1.224 -12.507 1.00 0.00 H new ATOM 0 HE ARG A 61 -6.648 -0.972 -12.424 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -10.090 -0.413 -12.974 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -10.245 -1.739 -14.131 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -6.851 -2.663 -13.950 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -8.423 -3.005 -14.680 1.00 0.00 H new ATOM 991 N LEU A 62 -8.273 1.190 -7.197 1.00 0.00 N ATOM 992 CA LEU A 62 -9.281 2.046 -6.584 1.00 0.00 C ATOM 993 C LEU A 62 -8.688 2.794 -5.396 1.00 0.00 C ATOM 994 O LEU A 62 -8.933 3.981 -5.210 1.00 0.00 O ATOM 995 CB LEU A 62 -10.504 1.231 -6.148 1.00 0.00 C ATOM 996 CG LEU A 62 -11.511 0.912 -7.263 1.00 0.00 C ATOM 997 CD1 LEU A 62 -10.888 0.038 -8.336 1.00 0.00 C ATOM 998 CD2 LEU A 62 -12.750 0.241 -6.691 1.00 0.00 C ATOM 0 H LEU A 62 -8.429 0.191 -7.063 1.00 0.00 H new ATOM 0 HA LEU A 62 -9.608 2.772 -7.328 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -10.159 0.293 -5.713 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -11.021 1.777 -5.359 1.00 0.00 H new ATOM 0 HG LEU A 62 -11.804 1.855 -7.724 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -11.627 -0.170 -9.110 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -10.036 0.555 -8.777 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -10.554 -0.900 -7.893 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -13.451 0.023 -7.497 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -12.465 -0.688 -6.197 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -13.223 0.906 -5.969 1.00 0.00 H new ATOM 1010 N LEU A 63 -7.872 2.092 -4.622 1.00 0.00 N ATOM 1011 CA LEU A 63 -7.199 2.667 -3.460 1.00 0.00 C ATOM 1012 C LEU A 63 -6.118 3.664 -3.874 1.00 0.00 C ATOM 1013 O LEU A 63 -5.533 4.344 -3.032 1.00 0.00 O ATOM 1014 CB LEU A 63 -6.593 1.548 -2.609 1.00 0.00 C ATOM 1015 CG LEU A 63 -7.500 0.983 -1.505 1.00 0.00 C ATOM 1016 CD1 LEU A 63 -7.626 1.972 -0.363 1.00 0.00 C ATOM 1017 CD2 LEU A 63 -8.878 0.627 -2.038 1.00 0.00 C ATOM 0 H LEU A 63 -7.656 1.108 -4.780 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.939 3.210 -2.872 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -6.304 0.731 -3.270 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -5.680 1.923 -2.147 1.00 0.00 H new ATOM 0 HG LEU A 63 -7.035 0.068 -1.137 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -8.272 1.555 0.410 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -6.640 2.171 0.057 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -8.057 2.902 -0.733 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -9.490 0.231 -1.228 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -9.351 1.519 -2.448 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -8.782 -0.125 -2.821 1.00 0.00 H new ATOM 1029 N SER A 64 -5.849 3.738 -5.168 1.00 0.00 N ATOM 1030 CA SER A 64 -4.865 4.672 -5.686 1.00 0.00 C ATOM 1031 C SER A 64 -5.514 6.011 -6.037 1.00 0.00 C ATOM 1032 O SER A 64 -5.199 7.042 -5.437 1.00 0.00 O ATOM 1033 CB SER A 64 -4.170 4.079 -6.918 1.00 0.00 C ATOM 1034 OG SER A 64 -3.214 4.974 -7.460 1.00 0.00 O ATOM 0 H SER A 64 -6.299 3.161 -5.879 1.00 0.00 H new ATOM 0 HA SER A 64 -4.120 4.849 -4.910 1.00 0.00 H new ATOM 0 HB2 SER A 64 -3.680 3.144 -6.645 1.00 0.00 H new ATOM 0 HB3 SER A 64 -4.915 3.839 -7.676 1.00 0.00 H new ATOM 0 HG SER A 64 -2.789 4.564 -8.242 1.00 0.00 H new