USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 326 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 15 GLN : amide:sc= -5.82! C(o=-11!,f=-5!) USER MOD Set 1.2: A 21 TYR OH : rot 180:sc= -5.18! USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 84:sc= 0.142 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.156) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 148:sc= -0.069 (180deg=-0.546) USER MOD Single : A 46 THR OG1 : rot 102:sc= -0.188! USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot -25:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 105 N ALA A 9 -17.205 5.698 -0.341 1.00 0.00 N ATOM 106 CA ALA A 9 -16.074 6.477 0.241 1.00 0.00 C ATOM 107 C ALA A 9 -15.388 5.648 1.328 1.00 0.00 C ATOM 108 O ALA A 9 -14.402 4.972 1.085 1.00 0.00 O ATOM 109 CB ALA A 9 -16.611 7.771 0.854 1.00 0.00 C ATOM 0 HA ALA A 9 -15.355 6.714 -0.543 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -15.786 8.342 1.280 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -17.101 8.363 0.082 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -17.329 7.531 1.638 1.00 0.00 H new ATOM 115 N ALA A 10 -15.896 5.694 2.527 1.00 0.00 N ATOM 116 CA ALA A 10 -15.272 4.910 3.624 1.00 0.00 C ATOM 117 C ALA A 10 -15.151 3.449 3.200 1.00 0.00 C ATOM 118 O ALA A 10 -14.135 2.827 3.402 1.00 0.00 O ATOM 119 CB ALA A 10 -16.132 5.007 4.881 1.00 0.00 C ATOM 0 H ALA A 10 -16.715 6.240 2.793 1.00 0.00 H new ATOM 0 HA ALA A 10 -14.281 5.311 3.835 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -15.671 4.431 5.683 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -16.215 6.050 5.185 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -17.126 4.609 4.674 1.00 0.00 H new ATOM 125 N PHE A 11 -16.183 2.893 2.612 1.00 0.00 N ATOM 126 CA PHE A 11 -16.112 1.465 2.177 1.00 0.00 C ATOM 127 C PHE A 11 -14.726 1.187 1.598 1.00 0.00 C ATOM 128 O PHE A 11 -14.094 0.202 1.914 1.00 0.00 O ATOM 129 CB PHE A 11 -17.176 1.196 1.112 1.00 0.00 C ATOM 130 CG PHE A 11 -17.506 -0.278 1.092 1.00 0.00 C ATOM 131 CD1 PHE A 11 -16.659 -1.176 0.433 1.00 0.00 C ATOM 132 CD2 PHE A 11 -18.659 -0.746 1.734 1.00 0.00 C ATOM 133 CE1 PHE A 11 -16.965 -2.541 0.415 1.00 0.00 C ATOM 134 CE2 PHE A 11 -18.965 -2.112 1.717 1.00 0.00 C ATOM 135 CZ PHE A 11 -18.118 -3.009 1.057 1.00 0.00 C ATOM 0 H PHE A 11 -17.066 3.364 2.416 1.00 0.00 H new ATOM 0 HA PHE A 11 -16.291 0.813 3.032 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -18.073 1.778 1.324 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -16.815 1.512 0.133 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -15.769 -0.815 -0.062 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -19.313 -0.053 2.243 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -16.312 -3.234 -0.094 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -19.854 -2.473 2.213 1.00 0.00 H new ATOM 0 HZ PHE A 11 -18.354 -4.063 1.043 1.00 0.00 H new ATOM 145 N ASP A 12 -14.239 2.063 0.768 1.00 0.00 N ATOM 146 CA ASP A 12 -12.888 1.860 0.189 1.00 0.00 C ATOM 147 C ASP A 12 -11.842 2.001 1.300 1.00 0.00 C ATOM 148 O ASP A 12 -10.906 1.236 1.384 1.00 0.00 O ATOM 149 CB ASP A 12 -12.635 2.913 -0.891 1.00 0.00 C ATOM 150 CG ASP A 12 -12.944 2.318 -2.265 1.00 0.00 C ATOM 151 OD1 ASP A 12 -12.428 1.251 -2.555 1.00 0.00 O ATOM 152 OD2 ASP A 12 -13.690 2.939 -3.004 1.00 0.00 O ATOM 0 H ASP A 12 -14.719 2.911 0.466 1.00 0.00 H new ATOM 0 HA ASP A 12 -12.820 0.866 -0.254 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -13.259 3.789 -0.713 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -11.598 3.247 -0.852 1.00 0.00 H new ATOM 157 N SER A 13 -11.997 2.983 2.152 1.00 0.00 N ATOM 158 CA SER A 13 -11.010 3.186 3.260 1.00 0.00 C ATOM 159 C SER A 13 -11.187 2.107 4.350 1.00 0.00 C ATOM 160 O SER A 13 -10.364 1.210 4.495 1.00 0.00 O ATOM 161 CB SER A 13 -11.230 4.566 3.881 1.00 0.00 C ATOM 162 OG SER A 13 -10.317 5.493 3.306 1.00 0.00 O ATOM 0 H SER A 13 -12.765 3.654 2.129 1.00 0.00 H new ATOM 0 HA SER A 13 -10.002 3.111 2.851 1.00 0.00 H new ATOM 0 HB2 SER A 13 -12.255 4.895 3.710 1.00 0.00 H new ATOM 0 HB3 SER A 13 -11.086 4.519 4.960 1.00 0.00 H new ATOM 0 HG SER A 13 -10.457 6.379 3.701 1.00 0.00 H new ATOM 168 N LEU A 14 -12.240 2.199 5.134 1.00 0.00 N ATOM 169 CA LEU A 14 -12.450 1.188 6.231 1.00 0.00 C ATOM 170 C LEU A 14 -12.226 -0.218 5.684 1.00 0.00 C ATOM 171 O LEU A 14 -11.479 -0.996 6.242 1.00 0.00 O ATOM 172 CB LEU A 14 -13.886 1.256 6.817 1.00 0.00 C ATOM 173 CG LEU A 14 -14.580 2.566 6.447 1.00 0.00 C ATOM 174 CD1 LEU A 14 -15.977 2.595 7.072 1.00 0.00 C ATOM 175 CD2 LEU A 14 -13.765 3.750 6.976 1.00 0.00 C ATOM 0 H LEU A 14 -12.957 2.921 5.065 1.00 0.00 H new ATOM 0 HA LEU A 14 -11.737 1.419 7.023 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -14.472 0.415 6.446 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -13.842 1.160 7.902 1.00 0.00 H new ATOM 0 HG LEU A 14 -14.660 2.637 5.362 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -16.474 3.529 6.809 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -16.561 1.755 6.696 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -15.892 2.522 8.156 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -14.263 4.682 6.710 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -13.682 3.679 8.061 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.769 3.732 6.534 1.00 0.00 H new ATOM 187 N GLN A 15 -12.875 -0.562 4.606 1.00 0.00 N ATOM 188 CA GLN A 15 -12.696 -1.929 4.050 1.00 0.00 C ATOM 189 C GLN A 15 -11.261 -2.099 3.563 1.00 0.00 C ATOM 190 O GLN A 15 -10.696 -3.171 3.638 1.00 0.00 O ATOM 191 CB GLN A 15 -13.670 -2.155 2.896 1.00 0.00 C ATOM 192 CG GLN A 15 -14.146 -3.602 2.926 1.00 0.00 C ATOM 193 CD GLN A 15 -14.920 -3.847 4.222 1.00 0.00 C ATOM 194 OE1 GLN A 15 -16.102 -3.582 4.296 1.00 0.00 O ATOM 195 NE2 GLN A 15 -14.296 -4.344 5.257 1.00 0.00 N ATOM 0 H GLN A 15 -13.517 0.041 4.091 1.00 0.00 H new ATOM 0 HA GLN A 15 -12.899 -2.663 4.830 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -14.519 -1.477 2.982 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -13.184 -1.938 1.945 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -14.781 -3.807 2.064 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -13.294 -4.279 2.863 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -13.303 -4.567 5.195 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -14.802 -4.509 6.127 1.00 0.00 H new ATOM 204 N ALA A 16 -10.657 -1.052 3.076 1.00 0.00 N ATOM 205 CA ALA A 16 -9.254 -1.170 2.605 1.00 0.00 C ATOM 206 C ALA A 16 -8.417 -1.740 3.716 1.00 0.00 C ATOM 207 O ALA A 16 -8.156 -2.922 3.781 1.00 0.00 O ATOM 208 CB ALA A 16 -8.716 0.210 2.213 1.00 0.00 C ATOM 0 H ALA A 16 -11.073 -0.125 2.985 1.00 0.00 H new ATOM 0 HA ALA A 16 -9.214 -1.824 1.734 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.686 0.115 1.869 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -9.329 0.626 1.413 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -8.749 0.873 3.078 1.00 0.00 H new ATOM 214 N SER A 17 -8.010 -0.911 4.585 1.00 0.00 N ATOM 215 CA SER A 17 -7.178 -1.365 5.742 1.00 0.00 C ATOM 216 C SER A 17 -8.089 -1.950 6.826 1.00 0.00 C ATOM 217 O SER A 17 -8.800 -1.230 7.500 1.00 0.00 O ATOM 218 CB SER A 17 -6.407 -0.176 6.315 1.00 0.00 C ATOM 219 OG SER A 17 -6.687 0.983 5.539 1.00 0.00 O ATOM 0 H SER A 17 -8.209 0.089 4.566 1.00 0.00 H new ATOM 0 HA SER A 17 -6.474 -2.126 5.406 1.00 0.00 H new ATOM 0 HB2 SER A 17 -6.692 -0.010 7.354 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.337 -0.384 6.307 1.00 0.00 H new ATOM 0 HG SER A 17 -7.521 1.392 5.852 1.00 0.00 H new ATOM 225 N ALA A 18 -8.081 -3.247 7.004 1.00 0.00 N ATOM 226 CA ALA A 18 -8.958 -3.853 8.051 1.00 0.00 C ATOM 227 C ALA A 18 -8.194 -4.945 8.812 1.00 0.00 C ATOM 228 O ALA A 18 -7.539 -4.685 9.802 1.00 0.00 O ATOM 229 CB ALA A 18 -10.194 -4.466 7.384 1.00 0.00 C ATOM 0 H ALA A 18 -7.511 -3.907 6.475 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.263 -3.078 8.754 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -10.836 -4.909 8.145 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.744 -3.689 6.853 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -9.882 -5.237 6.679 1.00 0.00 H new ATOM 235 N THR A 19 -8.278 -6.163 8.355 1.00 0.00 N ATOM 236 CA THR A 19 -7.563 -7.282 9.045 1.00 0.00 C ATOM 237 C THR A 19 -7.772 -8.570 8.245 1.00 0.00 C ATOM 238 O THR A 19 -6.831 -9.190 7.797 1.00 0.00 O ATOM 239 CB THR A 19 -8.113 -7.457 10.470 1.00 0.00 C ATOM 240 OG1 THR A 19 -7.724 -8.728 10.973 1.00 0.00 O ATOM 241 CG2 THR A 19 -9.638 -7.361 10.456 1.00 0.00 C ATOM 0 H THR A 19 -8.812 -6.436 7.530 1.00 0.00 H new ATOM 0 HA THR A 19 -6.499 -7.055 9.107 1.00 0.00 H new ATOM 0 HB THR A 19 -7.711 -6.670 11.108 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.072 -8.841 11.882 1.00 0.00 H new ATOM 0 HG21 THR A 19 -10.020 -7.486 11.469 1.00 0.00 H new ATOM 0 HG22 THR A 19 -9.938 -6.385 10.073 1.00 0.00 H new ATOM 0 HG23 THR A 19 -10.046 -8.143 9.816 1.00 0.00 H new ATOM 249 N GLU A 20 -9.005 -8.961 8.043 1.00 0.00 N ATOM 250 CA GLU A 20 -9.283 -10.190 7.247 1.00 0.00 C ATOM 251 C GLU A 20 -8.700 -9.994 5.858 1.00 0.00 C ATOM 252 O GLU A 20 -7.505 -9.850 5.691 1.00 0.00 O ATOM 253 CB GLU A 20 -10.796 -10.391 7.167 1.00 0.00 C ATOM 254 CG GLU A 20 -11.474 -9.048 6.877 1.00 0.00 C ATOM 255 CD GLU A 20 -12.162 -8.535 8.144 1.00 0.00 C ATOM 256 OE1 GLU A 20 -12.322 -9.317 9.067 1.00 0.00 O ATOM 257 OE2 GLU A 20 -12.517 -7.368 8.169 1.00 0.00 O ATOM 0 H GLU A 20 -9.832 -8.479 8.397 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.834 -11.069 7.710 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -11.037 -11.109 6.383 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -11.169 -10.804 8.104 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.736 -8.323 6.533 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -12.204 -9.163 6.076 1.00 0.00 H new ATOM 264 N TYR A 21 -9.517 -9.943 4.862 1.00 0.00 N ATOM 265 CA TYR A 21 -9.021 -9.712 3.535 1.00 0.00 C ATOM 266 C TYR A 21 -8.459 -8.284 3.477 1.00 0.00 C ATOM 267 O TYR A 21 -7.889 -7.875 2.487 1.00 0.00 O ATOM 268 CB TYR A 21 -10.169 -9.879 2.569 1.00 0.00 C ATOM 269 CG TYR A 21 -11.284 -8.934 2.916 1.00 0.00 C ATOM 270 CD1 TYR A 21 -11.301 -7.646 2.372 1.00 0.00 C ATOM 271 CD2 TYR A 21 -12.305 -9.345 3.776 1.00 0.00 C ATOM 272 CE1 TYR A 21 -12.341 -6.769 2.690 1.00 0.00 C ATOM 273 CE2 TYR A 21 -13.346 -8.471 4.093 1.00 0.00 C ATOM 274 CZ TYR A 21 -13.365 -7.183 3.551 1.00 0.00 C ATOM 275 OH TYR A 21 -14.394 -6.323 3.863 1.00 0.00 O ATOM 0 H TYR A 21 -10.528 -10.057 4.933 1.00 0.00 H new ATOM 0 HA TYR A 21 -8.231 -10.415 3.271 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -9.827 -9.691 1.551 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -10.532 -10.907 2.599 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -10.511 -7.330 1.707 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -12.289 -10.340 4.196 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -12.355 -5.773 2.272 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -14.136 -8.790 4.757 1.00 0.00 H new ATOM 0 HH TYR A 21 -15.019 -6.768 4.472 1.00 0.00 H new ATOM 285 N ILE A 22 -8.608 -7.521 4.559 1.00 0.00 N ATOM 286 CA ILE A 22 -8.063 -6.133 4.583 1.00 0.00 C ATOM 287 C ILE A 22 -8.333 -5.459 3.262 1.00 0.00 C ATOM 288 O ILE A 22 -7.426 -4.991 2.619 1.00 0.00 O ATOM 289 CB ILE A 22 -6.550 -6.194 4.844 1.00 0.00 C ATOM 290 CG1 ILE A 22 -5.965 -4.787 4.784 1.00 0.00 C ATOM 291 CG2 ILE A 22 -5.873 -7.070 3.789 1.00 0.00 C ATOM 292 CD1 ILE A 22 -5.058 -4.557 5.993 1.00 0.00 C ATOM 0 H ILE A 22 -9.083 -7.813 5.413 1.00 0.00 H new ATOM 0 HA ILE A 22 -8.545 -5.560 5.375 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.376 -6.622 5.831 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.399 -4.657 3.862 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.767 -4.049 4.773 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.801 -7.108 3.981 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -6.286 -8.078 3.834 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.049 -6.649 2.799 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.641 -3.551 5.949 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.638 -4.669 6.909 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.248 -5.286 5.984 1.00 0.00 H new ATOM 304 N GLY A 23 -9.596 -5.406 2.844 1.00 0.00 N ATOM 305 CA GLY A 23 -9.931 -4.758 1.532 1.00 0.00 C ATOM 306 C GLY A 23 -8.850 -5.142 0.540 1.00 0.00 C ATOM 307 O GLY A 23 -8.881 -6.198 -0.061 1.00 0.00 O ATOM 0 H GLY A 23 -10.393 -5.782 3.357 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.908 -5.089 1.180 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.982 -3.675 1.642 1.00 0.00 H new ATOM 311 N TYR A 24 -7.862 -4.322 0.420 1.00 0.00 N ATOM 312 CA TYR A 24 -6.734 -4.645 -0.460 1.00 0.00 C ATOM 313 C TYR A 24 -5.687 -3.564 -0.325 1.00 0.00 C ATOM 314 O TYR A 24 -5.045 -3.168 -1.278 1.00 0.00 O ATOM 315 CB TYR A 24 -7.182 -4.796 -1.900 1.00 0.00 C ATOM 316 CG TYR A 24 -6.661 -6.117 -2.381 1.00 0.00 C ATOM 317 CD1 TYR A 24 -5.370 -6.203 -2.905 1.00 0.00 C ATOM 318 CD2 TYR A 24 -7.450 -7.266 -2.266 1.00 0.00 C ATOM 319 CE1 TYR A 24 -4.865 -7.433 -3.323 1.00 0.00 C ATOM 320 CE2 TYR A 24 -6.946 -8.500 -2.680 1.00 0.00 C ATOM 321 CZ TYR A 24 -5.651 -8.586 -3.211 1.00 0.00 C ATOM 322 OH TYR A 24 -5.152 -9.805 -3.620 1.00 0.00 O ATOM 0 H TYR A 24 -7.790 -3.427 0.904 1.00 0.00 H new ATOM 0 HA TYR A 24 -6.308 -5.603 -0.161 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -8.269 -4.760 -1.972 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -6.795 -3.982 -2.512 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -4.761 -5.315 -2.987 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -8.448 -7.199 -1.858 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.868 -7.497 -3.733 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -7.553 -9.389 -2.591 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.826 -10.501 -3.472 1.00 0.00 H new ATOM 332 N ALA A 25 -5.493 -3.098 0.877 1.00 0.00 N ATOM 333 CA ALA A 25 -4.475 -2.060 1.119 1.00 0.00 C ATOM 334 C ALA A 25 -3.231 -2.740 1.677 1.00 0.00 C ATOM 335 O ALA A 25 -2.122 -2.289 1.478 1.00 0.00 O ATOM 336 CB ALA A 25 -5.005 -1.043 2.129 1.00 0.00 C ATOM 0 H ALA A 25 -6.006 -3.400 1.705 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.237 -1.539 0.192 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.249 -0.277 2.305 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.909 -0.577 1.736 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.235 -1.548 3.067 1.00 0.00 H new ATOM 342 N TRP A 26 -3.408 -3.834 2.381 1.00 0.00 N ATOM 343 CA TRP A 26 -2.228 -4.547 2.949 1.00 0.00 C ATOM 344 C TRP A 26 -1.338 -5.076 1.805 1.00 0.00 C ATOM 345 O TRP A 26 -0.153 -5.285 1.974 1.00 0.00 O ATOM 346 CB TRP A 26 -2.720 -5.703 3.844 1.00 0.00 C ATOM 347 CG TRP A 26 -2.599 -7.034 3.144 1.00 0.00 C ATOM 348 CD1 TRP A 26 -1.827 -8.048 3.567 1.00 0.00 C ATOM 349 CD2 TRP A 26 -3.248 -7.500 1.922 1.00 0.00 C ATOM 350 NE1 TRP A 26 -1.966 -9.114 2.705 1.00 0.00 N ATOM 351 CE2 TRP A 26 -2.831 -8.827 1.674 1.00 0.00 C ATOM 352 CE3 TRP A 26 -4.151 -6.912 1.019 1.00 0.00 C ATOM 353 CZ2 TRP A 26 -3.291 -9.547 0.576 1.00 0.00 C ATOM 354 CZ3 TRP A 26 -4.617 -7.637 -0.093 1.00 0.00 C ATOM 355 CH2 TRP A 26 -4.188 -8.953 -0.310 1.00 0.00 C ATOM 0 H TRP A 26 -4.313 -4.258 2.584 1.00 0.00 H new ATOM 0 HA TRP A 26 -1.633 -3.862 3.554 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -2.140 -5.722 4.767 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -3.759 -5.531 4.124 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -1.197 -8.031 4.444 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -1.486 -10.007 2.817 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -4.489 -5.899 1.180 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -2.955 -10.560 0.411 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -5.309 -7.177 -0.783 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -4.552 -9.507 -1.163 1.00 0.00 H new ATOM 366 N ALA A 27 -1.899 -5.275 0.649 1.00 0.00 N ATOM 367 CA ALA A 27 -1.092 -5.768 -0.495 1.00 0.00 C ATOM 368 C ALA A 27 -0.255 -4.618 -0.996 1.00 0.00 C ATOM 369 O ALA A 27 0.959 -4.658 -0.980 1.00 0.00 O ATOM 370 CB ALA A 27 -2.018 -6.248 -1.614 1.00 0.00 C ATOM 0 H ALA A 27 -2.886 -5.117 0.447 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.460 -6.599 -0.183 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.420 -6.609 -2.451 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.648 -7.056 -1.243 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.646 -5.421 -1.946 1.00 0.00 H new ATOM 376 N MET A 28 -0.897 -3.573 -1.418 1.00 0.00 N ATOM 377 CA MET A 28 -0.157 -2.405 -1.891 1.00 0.00 C ATOM 378 C MET A 28 0.782 -1.965 -0.776 1.00 0.00 C ATOM 379 O MET A 28 1.773 -1.297 -0.997 1.00 0.00 O ATOM 380 CB MET A 28 -1.132 -1.274 -2.223 1.00 0.00 C ATOM 381 CG MET A 28 -0.606 -0.480 -3.419 1.00 0.00 C ATOM 382 SD MET A 28 -1.996 0.039 -4.455 1.00 0.00 S ATOM 383 CE MET A 28 -1.585 -0.964 -5.902 1.00 0.00 C ATOM 0 H MET A 28 -1.913 -3.487 -1.452 1.00 0.00 H new ATOM 0 HA MET A 28 0.408 -2.651 -2.790 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.116 -1.683 -2.450 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.251 -0.617 -1.361 1.00 0.00 H new ATOM 0 HG2 MET A 28 -0.050 0.392 -3.074 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.086 -1.091 -3.999 1.00 0.00 H new ATOM 0 HE1 MET A 28 -2.327 -0.797 -6.683 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.599 -0.682 -6.272 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.581 -2.018 -5.625 1.00 0.00 H new ATOM 393 N VAL A 29 0.464 -2.351 0.429 1.00 0.00 N ATOM 394 CA VAL A 29 1.303 -1.989 1.590 1.00 0.00 C ATOM 395 C VAL A 29 2.729 -2.543 1.374 1.00 0.00 C ATOM 396 O VAL A 29 3.714 -1.836 1.513 1.00 0.00 O ATOM 397 CB VAL A 29 0.637 -2.586 2.868 1.00 0.00 C ATOM 398 CG1 VAL A 29 1.637 -3.431 3.678 1.00 0.00 C ATOM 399 CG2 VAL A 29 0.127 -1.440 3.744 1.00 0.00 C ATOM 0 H VAL A 29 -0.358 -2.912 0.655 1.00 0.00 H new ATOM 0 HA VAL A 29 1.382 -0.908 1.707 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.185 -3.231 2.559 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.142 -3.833 4.562 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.002 -4.253 3.062 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.476 -2.807 3.984 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.341 -1.847 4.640 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.962 -0.800 4.029 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.605 -0.854 3.187 1.00 0.00 H new ATOM 409 N VAL A 30 2.842 -3.796 1.029 1.00 0.00 N ATOM 410 CA VAL A 30 4.191 -4.381 0.800 1.00 0.00 C ATOM 411 C VAL A 30 4.771 -3.808 -0.494 1.00 0.00 C ATOM 412 O VAL A 30 5.970 -3.677 -0.646 1.00 0.00 O ATOM 413 CB VAL A 30 4.076 -5.903 0.679 1.00 0.00 C ATOM 414 CG1 VAL A 30 5.473 -6.525 0.730 1.00 0.00 C ATOM 415 CG2 VAL A 30 3.234 -6.445 1.838 1.00 0.00 C ATOM 0 H VAL A 30 2.060 -4.438 0.896 1.00 0.00 H new ATOM 0 HA VAL A 30 4.845 -4.135 1.637 1.00 0.00 H new ATOM 0 HB VAL A 30 3.599 -6.157 -0.267 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.392 -7.609 0.644 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.073 -6.139 -0.094 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.950 -6.271 1.676 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.152 -7.529 1.752 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.711 -6.191 2.784 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.239 -6.002 1.803 1.00 0.00 H new ATOM 425 N VAL A 31 3.927 -3.463 -1.428 1.00 0.00 N ATOM 426 CA VAL A 31 4.427 -2.899 -2.711 1.00 0.00 C ATOM 427 C VAL A 31 5.293 -1.669 -2.429 1.00 0.00 C ATOM 428 O VAL A 31 6.427 -1.583 -2.866 1.00 0.00 O ATOM 429 CB VAL A 31 3.240 -2.495 -3.590 1.00 0.00 C ATOM 430 CG1 VAL A 31 3.737 -1.647 -4.763 1.00 0.00 C ATOM 431 CG2 VAL A 31 2.552 -3.753 -4.128 1.00 0.00 C ATOM 0 H VAL A 31 2.913 -3.548 -1.357 1.00 0.00 H new ATOM 0 HA VAL A 31 5.023 -3.651 -3.227 1.00 0.00 H new ATOM 0 HB VAL A 31 2.531 -1.916 -2.998 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.892 -1.360 -5.388 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.228 -0.751 -4.382 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.446 -2.225 -5.355 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.707 -3.466 -4.754 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.262 -4.331 -4.720 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.197 -4.358 -3.294 1.00 0.00 H new ATOM 441 N ILE A 32 4.774 -0.709 -1.709 1.00 0.00 N ATOM 442 CA ILE A 32 5.579 0.501 -1.424 1.00 0.00 C ATOM 443 C ILE A 32 6.792 0.133 -0.629 1.00 0.00 C ATOM 444 O ILE A 32 7.862 0.501 -0.967 1.00 0.00 O ATOM 445 CB ILE A 32 4.767 1.505 -0.656 1.00 0.00 C ATOM 446 CG1 ILE A 32 5.611 2.757 -0.403 1.00 0.00 C ATOM 447 CG2 ILE A 32 4.316 0.911 0.678 1.00 0.00 C ATOM 448 CD1 ILE A 32 6.218 3.236 -1.724 1.00 0.00 C ATOM 0 H ILE A 32 3.835 -0.715 -1.312 1.00 0.00 H new ATOM 0 HA ILE A 32 5.884 0.942 -2.373 1.00 0.00 H new ATOM 0 HB ILE A 32 3.885 1.770 -1.239 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.994 3.543 0.033 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.401 2.537 0.315 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.729 1.649 1.225 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.707 0.026 0.495 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.190 0.634 1.267 1.00 0.00 H new ATOM 0 HD11 ILE A 32 6.819 4.127 -1.546 1.00 0.00 H new ATOM 0 HD12 ILE A 32 6.848 2.450 -2.141 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.419 3.472 -2.427 1.00 0.00 H new ATOM 460 N VAL A 33 6.655 -0.605 0.432 1.00 0.00 N ATOM 461 CA VAL A 33 7.875 -0.966 1.198 1.00 0.00 C ATOM 462 C VAL A 33 8.908 -1.481 0.218 1.00 0.00 C ATOM 463 O VAL A 33 10.098 -1.394 0.448 1.00 0.00 O ATOM 464 CB VAL A 33 7.553 -2.039 2.236 1.00 0.00 C ATOM 465 CG1 VAL A 33 8.853 -2.609 2.803 1.00 0.00 C ATOM 466 CG2 VAL A 33 6.730 -1.424 3.370 1.00 0.00 C ATOM 0 H VAL A 33 5.774 -0.967 0.796 1.00 0.00 H new ATOM 0 HA VAL A 33 8.257 -0.092 1.726 1.00 0.00 H new ATOM 0 HB VAL A 33 6.981 -2.838 1.764 1.00 0.00 H new ATOM 0 HG11 VAL A 33 8.622 -3.375 3.544 1.00 0.00 H new ATOM 0 HG12 VAL A 33 9.439 -3.049 1.997 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.426 -1.810 3.274 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.501 -2.191 4.110 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.301 -0.624 3.841 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.802 -1.019 2.967 1.00 0.00 H new ATOM 476 N GLY A 34 8.467 -1.969 -0.906 1.00 0.00 N ATOM 477 CA GLY A 34 9.437 -2.426 -1.925 1.00 0.00 C ATOM 478 C GLY A 34 10.131 -1.176 -2.445 1.00 0.00 C ATOM 479 O GLY A 34 11.341 -1.095 -2.515 1.00 0.00 O ATOM 0 H GLY A 34 7.484 -2.069 -1.158 1.00 0.00 H new ATOM 0 HA2 GLY A 34 10.158 -3.119 -1.492 1.00 0.00 H new ATOM 0 HA3 GLY A 34 8.932 -2.955 -2.733 1.00 0.00 H new ATOM 483 N ALA A 35 9.350 -0.186 -2.792 1.00 0.00 N ATOM 484 CA ALA A 35 9.920 1.093 -3.289 1.00 0.00 C ATOM 485 C ALA A 35 10.699 1.805 -2.157 1.00 0.00 C ATOM 486 O ALA A 35 11.847 2.144 -2.322 1.00 0.00 O ATOM 487 CB ALA A 35 8.784 2.000 -3.769 1.00 0.00 C ATOM 0 H ALA A 35 8.331 -0.214 -2.750 1.00 0.00 H new ATOM 0 HA ALA A 35 10.602 0.883 -4.113 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.198 2.940 -4.134 1.00 0.00 H new ATOM 0 HB2 ALA A 35 8.239 1.506 -4.574 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.104 2.201 -2.941 1.00 0.00 H new ATOM 493 N THR A 36 10.087 2.042 -1.004 1.00 0.00 N ATOM 494 CA THR A 36 10.829 2.732 0.090 1.00 0.00 C ATOM 495 C THR A 36 12.151 2.005 0.347 1.00 0.00 C ATOM 496 O THR A 36 13.223 2.554 0.169 1.00 0.00 O ATOM 497 CB THR A 36 9.984 2.722 1.368 1.00 0.00 C ATOM 498 OG1 THR A 36 8.738 3.358 1.117 1.00 0.00 O ATOM 499 CG2 THR A 36 10.723 3.469 2.476 1.00 0.00 C ATOM 0 H THR A 36 9.123 1.788 -0.788 1.00 0.00 H new ATOM 0 HA THR A 36 11.031 3.762 -0.203 1.00 0.00 H new ATOM 0 HB THR A 36 9.811 1.692 1.679 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.196 3.350 1.934 1.00 0.00 H new ATOM 0 HG21 THR A 36 10.121 3.461 3.384 1.00 0.00 H new ATOM 0 HG22 THR A 36 11.678 2.981 2.670 1.00 0.00 H new ATOM 0 HG23 THR A 36 10.898 4.499 2.166 1.00 0.00 H new ATOM 507 N ILE A 37 12.080 0.777 0.766 1.00 0.00 N ATOM 508 CA ILE A 37 13.330 0.000 1.044 1.00 0.00 C ATOM 509 C ILE A 37 14.132 -0.181 -0.252 1.00 0.00 C ATOM 510 O ILE A 37 15.301 -0.534 -0.236 1.00 0.00 O ATOM 511 CB ILE A 37 12.946 -1.367 1.581 1.00 0.00 C ATOM 512 CG1 ILE A 37 12.091 -1.195 2.844 1.00 0.00 C ATOM 513 CG2 ILE A 37 14.213 -2.158 1.916 1.00 0.00 C ATOM 514 CD1 ILE A 37 12.019 -2.520 3.610 1.00 0.00 C ATOM 0 H ILE A 37 11.210 0.270 0.931 1.00 0.00 H new ATOM 0 HA ILE A 37 13.938 0.538 1.772 1.00 0.00 H new ATOM 0 HB ILE A 37 12.373 -1.909 0.829 1.00 0.00 H new ATOM 0 HG12 ILE A 37 12.518 -0.420 3.480 1.00 0.00 H new ATOM 0 HG13 ILE A 37 11.088 -0.867 2.572 1.00 0.00 H new ATOM 0 HG21 ILE A 37 13.938 -3.140 2.302 1.00 0.00 H new ATOM 0 HG22 ILE A 37 14.816 -2.278 1.016 1.00 0.00 H new ATOM 0 HG23 ILE A 37 14.789 -1.621 2.669 1.00 0.00 H new ATOM 0 HD11 ILE A 37 11.411 -2.390 4.505 1.00 0.00 H new ATOM 0 HD12 ILE A 37 11.571 -3.284 2.974 1.00 0.00 H new ATOM 0 HD13 ILE A 37 13.024 -2.830 3.896 1.00 0.00 H new ATOM 526 N GLY A 38 13.511 0.062 -1.365 1.00 0.00 N ATOM 527 CA GLY A 38 14.208 -0.091 -2.677 1.00 0.00 C ATOM 528 C GLY A 38 15.217 1.025 -2.822 1.00 0.00 C ATOM 529 O GLY A 38 16.404 0.803 -2.799 1.00 0.00 O ATOM 0 H GLY A 38 12.539 0.364 -1.429 1.00 0.00 H new ATOM 0 HA2 GLY A 38 14.705 -1.059 -2.730 1.00 0.00 H new ATOM 0 HA3 GLY A 38 13.487 -0.058 -3.494 1.00 0.00 H new ATOM 533 N ILE A 39 14.756 2.236 -2.941 1.00 0.00 N ATOM 534 CA ILE A 39 15.693 3.368 -3.049 1.00 0.00 C ATOM 535 C ILE A 39 16.529 3.411 -1.778 1.00 0.00 C ATOM 536 O ILE A 39 17.536 4.080 -1.709 1.00 0.00 O ATOM 537 CB ILE A 39 14.910 4.673 -3.196 1.00 0.00 C ATOM 538 CG1 ILE A 39 14.174 4.679 -4.540 1.00 0.00 C ATOM 539 CG2 ILE A 39 15.875 5.858 -3.138 1.00 0.00 C ATOM 540 CD1 ILE A 39 12.711 5.070 -4.322 1.00 0.00 C ATOM 0 H ILE A 39 13.767 2.484 -2.968 1.00 0.00 H new ATOM 0 HA ILE A 39 16.336 3.246 -3.921 1.00 0.00 H new ATOM 0 HB ILE A 39 14.186 4.755 -2.385 1.00 0.00 H new ATOM 0 HG12 ILE A 39 14.651 5.381 -5.224 1.00 0.00 H new ATOM 0 HG13 ILE A 39 14.233 3.694 -5.003 1.00 0.00 H new ATOM 0 HG21 ILE A 39 15.316 6.788 -3.243 1.00 0.00 H new ATOM 0 HG22 ILE A 39 16.398 5.855 -2.182 1.00 0.00 H new ATOM 0 HG23 ILE A 39 16.600 5.777 -3.948 1.00 0.00 H new ATOM 0 HD11 ILE A 39 12.189 5.074 -5.279 1.00 0.00 H new ATOM 0 HD12 ILE A 39 12.238 4.351 -3.653 1.00 0.00 H new ATOM 0 HD13 ILE A 39 12.662 6.064 -3.878 1.00 0.00 H new ATOM 552 N LYS A 40 16.123 2.691 -0.758 1.00 0.00 N ATOM 553 CA LYS A 40 16.921 2.698 0.497 1.00 0.00 C ATOM 554 C LYS A 40 18.305 2.095 0.219 1.00 0.00 C ATOM 555 O LYS A 40 19.314 2.776 0.266 1.00 0.00 O ATOM 556 CB LYS A 40 16.209 1.869 1.562 1.00 0.00 C ATOM 557 CG LYS A 40 15.548 2.804 2.574 1.00 0.00 C ATOM 558 CD LYS A 40 16.614 3.371 3.512 1.00 0.00 C ATOM 559 CE LYS A 40 16.149 3.228 4.962 1.00 0.00 C ATOM 560 NZ LYS A 40 14.909 4.031 5.168 1.00 0.00 N ATOM 0 H LYS A 40 15.286 2.109 -0.745 1.00 0.00 H new ATOM 0 HA LYS A 40 17.032 3.722 0.853 1.00 0.00 H new ATOM 0 HB2 LYS A 40 15.459 1.228 1.099 1.00 0.00 H new ATOM 0 HB3 LYS A 40 16.921 1.215 2.065 1.00 0.00 H new ATOM 0 HG2 LYS A 40 15.035 3.614 2.056 1.00 0.00 H new ATOM 0 HG3 LYS A 40 14.794 2.264 3.147 1.00 0.00 H new ATOM 0 HD2 LYS A 40 17.557 2.844 3.368 1.00 0.00 H new ATOM 0 HD3 LYS A 40 16.797 4.420 3.280 1.00 0.00 H new ATOM 0 HE2 LYS A 40 15.959 2.180 5.192 1.00 0.00 H new ATOM 0 HE3 LYS A 40 16.931 3.567 5.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 14.762 4.188 6.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 15.005 4.948 4.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 14.094 3.518 4.776 1.00 0.00 H new ATOM 574 N LEU A 41 18.361 0.821 -0.073 1.00 0.00 N ATOM 575 CA LEU A 41 19.683 0.176 -0.352 1.00 0.00 C ATOM 576 C LEU A 41 20.232 0.669 -1.699 1.00 0.00 C ATOM 577 O LEU A 41 21.427 0.713 -1.914 1.00 0.00 O ATOM 578 CB LEU A 41 19.510 -1.344 -0.400 1.00 0.00 C ATOM 579 CG LEU A 41 19.509 -1.903 1.023 1.00 0.00 C ATOM 580 CD1 LEU A 41 20.920 -1.812 1.608 1.00 0.00 C ATOM 581 CD2 LEU A 41 18.545 -1.089 1.888 1.00 0.00 C ATOM 0 H LEU A 41 17.554 0.200 -0.131 1.00 0.00 H new ATOM 0 HA LEU A 41 20.383 0.441 0.440 1.00 0.00 H new ATOM 0 HB2 LEU A 41 18.577 -1.599 -0.903 1.00 0.00 H new ATOM 0 HB3 LEU A 41 20.317 -1.794 -0.978 1.00 0.00 H new ATOM 0 HG LEU A 41 19.190 -2.945 1.004 1.00 0.00 H new ATOM 0 HD11 LEU A 41 20.920 -2.210 2.623 1.00 0.00 H new ATOM 0 HD12 LEU A 41 21.608 -2.391 0.991 1.00 0.00 H new ATOM 0 HD13 LEU A 41 21.239 -0.770 1.628 1.00 0.00 H new ATOM 0 HD21 LEU A 41 18.543 -1.486 2.903 1.00 0.00 H new ATOM 0 HD22 LEU A 41 18.864 -0.047 1.907 1.00 0.00 H new ATOM 0 HD23 LEU A 41 17.540 -1.153 1.471 1.00 0.00 H new ATOM 593 N PHE A 42 19.368 1.036 -2.604 1.00 0.00 N ATOM 594 CA PHE A 42 19.836 1.523 -3.937 1.00 0.00 C ATOM 595 C PHE A 42 20.688 2.779 -3.753 1.00 0.00 C ATOM 596 O PHE A 42 21.838 2.820 -4.137 1.00 0.00 O ATOM 597 CB PHE A 42 18.625 1.854 -4.812 1.00 0.00 C ATOM 598 CG PHE A 42 18.456 0.785 -5.862 1.00 0.00 C ATOM 599 CD1 PHE A 42 19.516 0.474 -6.721 1.00 0.00 C ATOM 600 CD2 PHE A 42 17.239 0.106 -5.975 1.00 0.00 C ATOM 601 CE1 PHE A 42 19.357 -0.518 -7.696 1.00 0.00 C ATOM 602 CE2 PHE A 42 17.080 -0.887 -6.950 1.00 0.00 C ATOM 603 CZ PHE A 42 18.139 -1.199 -7.810 1.00 0.00 C ATOM 0 H PHE A 42 18.356 1.021 -2.480 1.00 0.00 H new ATOM 0 HA PHE A 42 20.432 0.747 -4.417 1.00 0.00 H new ATOM 0 HB2 PHE A 42 17.727 1.921 -4.198 1.00 0.00 H new ATOM 0 HB3 PHE A 42 18.760 2.826 -5.286 1.00 0.00 H new ATOM 0 HD1 PHE A 42 20.456 0.999 -6.632 1.00 0.00 H new ATOM 0 HD2 PHE A 42 16.422 0.347 -5.311 1.00 0.00 H new ATOM 0 HE1 PHE A 42 20.174 -0.758 -8.360 1.00 0.00 H new ATOM 0 HE2 PHE A 42 16.140 -1.412 -7.038 1.00 0.00 H new ATOM 0 HZ PHE A 42 18.017 -1.965 -8.562 1.00 0.00 H new ATOM 613 N LYS A 43 20.129 3.804 -3.171 1.00 0.00 N ATOM 614 CA LYS A 43 20.906 5.061 -2.960 1.00 0.00 C ATOM 615 C LYS A 43 22.035 4.807 -1.958 1.00 0.00 C ATOM 616 O LYS A 43 23.020 5.514 -1.930 1.00 0.00 O ATOM 617 CB LYS A 43 19.979 6.153 -2.417 1.00 0.00 C ATOM 618 CG LYS A 43 19.026 6.612 -3.522 1.00 0.00 C ATOM 619 CD LYS A 43 19.565 7.893 -4.159 1.00 0.00 C ATOM 620 CE LYS A 43 18.587 8.386 -5.224 1.00 0.00 C ATOM 621 NZ LYS A 43 18.969 7.816 -6.546 1.00 0.00 N ATOM 0 H LYS A 43 19.167 3.827 -2.832 1.00 0.00 H new ATOM 0 HA LYS A 43 21.331 5.384 -3.910 1.00 0.00 H new ATOM 0 HB2 LYS A 43 19.411 5.773 -1.568 1.00 0.00 H new ATOM 0 HB3 LYS A 43 20.567 6.997 -2.056 1.00 0.00 H new ATOM 0 HG2 LYS A 43 18.925 5.832 -4.277 1.00 0.00 H new ATOM 0 HG3 LYS A 43 18.032 6.788 -3.110 1.00 0.00 H new ATOM 0 HD2 LYS A 43 19.705 8.659 -3.397 1.00 0.00 H new ATOM 0 HD3 LYS A 43 20.541 7.706 -4.606 1.00 0.00 H new ATOM 0 HE2 LYS A 43 17.571 8.088 -4.967 1.00 0.00 H new ATOM 0 HE3 LYS A 43 18.598 9.475 -5.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 18.305 8.150 -7.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 19.932 8.122 -6.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 18.937 6.778 -6.499 1.00 0.00 H new ATOM 635 N LYS A 44 21.904 3.802 -1.141 1.00 0.00 N ATOM 636 CA LYS A 44 22.977 3.504 -0.151 1.00 0.00 C ATOM 637 C LYS A 44 24.177 2.896 -0.871 1.00 0.00 C ATOM 638 O LYS A 44 25.220 2.673 -0.289 1.00 0.00 O ATOM 639 CB LYS A 44 22.457 2.509 0.862 1.00 0.00 C ATOM 640 CG LYS A 44 23.145 2.743 2.208 1.00 0.00 C ATOM 641 CD LYS A 44 22.173 2.421 3.343 1.00 0.00 C ATOM 642 CE LYS A 44 22.673 1.198 4.112 1.00 0.00 C ATOM 643 NZ LYS A 44 23.971 1.522 4.769 1.00 0.00 N ATOM 0 H LYS A 44 21.101 3.173 -1.115 1.00 0.00 H new ATOM 0 HA LYS A 44 23.275 4.425 0.350 1.00 0.00 H new ATOM 0 HB2 LYS A 44 21.378 2.615 0.970 1.00 0.00 H new ATOM 0 HB3 LYS A 44 22.645 1.492 0.518 1.00 0.00 H new ATOM 0 HG2 LYS A 44 24.033 2.116 2.288 1.00 0.00 H new ATOM 0 HG3 LYS A 44 23.477 3.778 2.283 1.00 0.00 H new ATOM 0 HD2 LYS A 44 22.086 3.275 4.014 1.00 0.00 H new ATOM 0 HD3 LYS A 44 21.178 2.229 2.941 1.00 0.00 H new ATOM 0 HE2 LYS A 44 21.939 0.900 4.860 1.00 0.00 H new ATOM 0 HE3 LYS A 44 22.797 0.354 3.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 24.052 0.990 5.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 24.755 1.261 4.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 24.014 2.542 4.970 1.00 0.00 H new ATOM 657 N PHE A 45 24.034 2.627 -2.133 1.00 0.00 N ATOM 658 CA PHE A 45 25.155 2.028 -2.915 1.00 0.00 C ATOM 659 C PHE A 45 26.117 3.130 -3.382 1.00 0.00 C ATOM 660 O PHE A 45 26.716 3.030 -4.434 1.00 0.00 O ATOM 661 CB PHE A 45 24.583 1.307 -4.138 1.00 0.00 C ATOM 662 CG PHE A 45 25.255 -0.036 -4.297 1.00 0.00 C ATOM 663 CD1 PHE A 45 25.104 -1.016 -3.309 1.00 0.00 C ATOM 664 CD2 PHE A 45 26.029 -0.301 -5.433 1.00 0.00 C ATOM 665 CE1 PHE A 45 25.726 -2.262 -3.457 1.00 0.00 C ATOM 666 CE2 PHE A 45 26.651 -1.546 -5.582 1.00 0.00 C ATOM 667 CZ PHE A 45 26.499 -2.527 -4.593 1.00 0.00 C ATOM 0 H PHE A 45 23.181 2.797 -2.666 1.00 0.00 H new ATOM 0 HA PHE A 45 25.697 1.323 -2.285 1.00 0.00 H new ATOM 0 HB2 PHE A 45 23.507 1.175 -4.024 1.00 0.00 H new ATOM 0 HB3 PHE A 45 24.737 1.910 -5.033 1.00 0.00 H new ATOM 0 HD1 PHE A 45 24.508 -0.811 -2.432 1.00 0.00 H new ATOM 0 HD2 PHE A 45 26.146 0.456 -6.195 1.00 0.00 H new ATOM 0 HE1 PHE A 45 25.609 -3.018 -2.695 1.00 0.00 H new ATOM 0 HE2 PHE A 45 27.248 -1.750 -6.459 1.00 0.00 H new ATOM 0 HZ PHE A 45 26.979 -3.488 -4.708 1.00 0.00 H new ATOM 677 N THR A 46 26.260 4.179 -2.609 1.00 0.00 N ATOM 678 CA THR A 46 27.175 5.292 -3.000 1.00 0.00 C ATOM 679 C THR A 46 26.448 6.218 -3.969 1.00 0.00 C ATOM 680 O THR A 46 27.010 6.683 -4.940 1.00 0.00 O ATOM 681 CB THR A 46 28.436 4.726 -3.670 1.00 0.00 C ATOM 682 OG1 THR A 46 28.764 3.475 -3.079 1.00 0.00 O ATOM 683 CG2 THR A 46 29.598 5.702 -3.482 1.00 0.00 C ATOM 0 H THR A 46 25.779 4.311 -1.719 1.00 0.00 H new ATOM 0 HA THR A 46 27.470 5.849 -2.111 1.00 0.00 H new ATOM 0 HB THR A 46 28.251 4.587 -4.735 1.00 0.00 H new ATOM 0 HG1 THR A 46 28.471 2.748 -3.668 1.00 0.00 H new ATOM 0 HG21 THR A 46 30.492 5.299 -3.958 1.00 0.00 H new ATOM 0 HG22 THR A 46 29.346 6.660 -3.936 1.00 0.00 H new ATOM 0 HG23 THR A 46 29.786 5.843 -2.418 1.00 0.00 H new ATOM 691 N SER A 47 25.196 6.488 -3.713 1.00 0.00 N ATOM 692 CA SER A 47 24.429 7.384 -4.625 1.00 0.00 C ATOM 693 C SER A 47 24.069 8.683 -3.896 1.00 0.00 C ATOM 694 O SER A 47 24.176 9.761 -4.446 1.00 0.00 O ATOM 695 CB SER A 47 23.152 6.678 -5.073 1.00 0.00 C ATOM 696 OG SER A 47 22.977 6.868 -6.471 1.00 0.00 O ATOM 0 H SER A 47 24.673 6.128 -2.915 1.00 0.00 H new ATOM 0 HA SER A 47 25.040 7.621 -5.496 1.00 0.00 H new ATOM 0 HB2 SER A 47 23.211 5.614 -4.843 1.00 0.00 H new ATOM 0 HB3 SER A 47 22.294 7.074 -4.530 1.00 0.00 H new ATOM 0 HG SER A 47 22.159 6.415 -6.763 1.00 0.00 H new ATOM 702 N LYS A 48 23.640 8.594 -2.665 1.00 0.00 N ATOM 703 CA LYS A 48 23.273 9.833 -1.914 1.00 0.00 C ATOM 704 C LYS A 48 23.403 9.587 -0.408 1.00 0.00 C ATOM 705 O LYS A 48 22.837 10.300 0.396 1.00 0.00 O ATOM 706 CB LYS A 48 21.830 10.216 -2.238 1.00 0.00 C ATOM 707 CG LYS A 48 21.803 11.084 -3.499 1.00 0.00 C ATOM 708 CD LYS A 48 20.780 12.211 -3.327 1.00 0.00 C ATOM 709 CE LYS A 48 19.938 12.335 -4.599 1.00 0.00 C ATOM 710 NZ LYS A 48 20.238 13.633 -5.269 1.00 0.00 N ATOM 0 H LYS A 48 23.528 7.722 -2.148 1.00 0.00 H new ATOM 0 HA LYS A 48 23.944 10.640 -2.208 1.00 0.00 H new ATOM 0 HB2 LYS A 48 21.229 9.319 -2.388 1.00 0.00 H new ATOM 0 HB3 LYS A 48 21.390 10.758 -1.401 1.00 0.00 H new ATOM 0 HG2 LYS A 48 22.792 11.503 -3.685 1.00 0.00 H new ATOM 0 HG3 LYS A 48 21.546 10.475 -4.366 1.00 0.00 H new ATOM 0 HD2 LYS A 48 20.137 12.005 -2.471 1.00 0.00 H new ATOM 0 HD3 LYS A 48 21.291 13.152 -3.123 1.00 0.00 H new ATOM 0 HE2 LYS A 48 20.155 11.507 -5.274 1.00 0.00 H new ATOM 0 HE3 LYS A 48 18.878 12.277 -4.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 19.666 13.718 -6.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 20.010 14.417 -4.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 21.247 13.671 -5.517 1.00 0.00 H new ATOM 724 N ALA A 49 24.143 8.588 -0.020 1.00 0.00 N ATOM 725 CA ALA A 49 24.305 8.304 1.434 1.00 0.00 C ATOM 726 C ALA A 49 22.942 7.975 2.046 1.00 0.00 C ATOM 727 O ALA A 49 22.467 8.658 2.932 1.00 0.00 O ATOM 728 CB ALA A 49 24.890 9.534 2.130 1.00 0.00 C ATOM 0 H ALA A 49 24.643 7.956 -0.645 1.00 0.00 H new ATOM 0 HA ALA A 49 24.977 7.456 1.565 1.00 0.00 H new ATOM 0 HB1 ALA A 49 25.009 9.328 3.194 1.00 0.00 H new ATOM 0 HB2 ALA A 49 25.861 9.771 1.695 1.00 0.00 H new ATOM 0 HB3 ALA A 49 24.217 10.381 1.998 1.00 0.00 H new ATOM 734 N SER A 50 22.307 6.933 1.580 1.00 0.00 N ATOM 735 CA SER A 50 20.975 6.563 2.135 1.00 0.00 C ATOM 736 C SER A 50 20.021 7.752 2.006 1.00 0.00 C ATOM 737 O SER A 50 20.402 8.727 1.379 1.00 0.00 O ATOM 738 CB SER A 50 21.123 6.187 3.610 1.00 0.00 C ATOM 739 OG SER A 50 19.850 5.825 4.133 1.00 0.00 O ATOM 740 OXT SER A 50 18.926 7.667 2.536 1.00 0.00 O ATOM 0 H SER A 50 22.654 6.323 0.840 1.00 0.00 H new ATOM 0 HA SER A 50 20.575 5.713 1.582 1.00 0.00 H new ATOM 0 HB2 SER A 50 21.822 5.358 3.717 1.00 0.00 H new ATOM 0 HB3 SER A 50 21.535 7.026 4.171 1.00 0.00 H new ATOM 0 HG SER A 50 19.145 6.258 3.608 1.00 0.00 H new