USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 294 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 26 SER OG : rot -91:sc= 0.00634 USER MOD Set 1.2: A 30 ASN : amide:sc= -1.87! C(o=-1.9!,f=-4.8!) USER MOD Set 2.1: A 25 TYR OH : rot 50:sc= 0.688 USER MOD Set 2.2: A 35 GLN : amide:sc= -2.3! C(o=-1.6!,f=-2!) USER MOD Set 3.1: A 20 SER OG : rot 38:sc= 2.79 USER MOD Set 3.2: A 43 THR OG1 : rot 9:sc= 1.04 USER MOD Set 4.1: A 8 LYS NZ :NH3+ 174:sc= 0.127 (180deg=-0.157) USER MOD Set 4.2: A 34 GLN : amide:sc= -5.44! C(o=-11!,f=-19!) USER MOD Set 4.3: A 37 GLN : amide:sc= -5.48! C(o=-11!,f=-12!) USER MOD Set 4.4: A 38 CYS SG : rot 81:sc= -0.435 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.117 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0219 USER MOD Single : A 27 ASN : amide:sc= -1.32! C(o=-1.3!,f=-8.8!) USER MOD Single : A 32 SER OG : rot -55:sc= 0.37 USER MOD Single : A 41 ASN :FLIP amide:sc= 0 F(o=-0.89,f=0) USER MOD Single : A 46 HIS : +bothHN:sc= 0.801 K(o=0.8,f=-3.6!) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 8 -3.925 -0.978 -4.774 1.00 0.00 N ATOM 100 CA LYS A 8 -5.310 -0.580 -4.886 1.00 0.00 C ATOM 101 C LYS A 8 -5.384 0.922 -4.723 1.00 0.00 C ATOM 102 O LYS A 8 -4.933 1.469 -3.718 1.00 0.00 O ATOM 103 CB LYS A 8 -6.135 -1.274 -3.812 1.00 0.00 C ATOM 104 CG LYS A 8 -7.632 -1.181 -4.020 1.00 0.00 C ATOM 105 CD LYS A 8 -8.042 -1.672 -5.401 1.00 0.00 C ATOM 106 CE LYS A 8 -9.544 -1.563 -5.613 1.00 0.00 C ATOM 107 NZ LYS A 8 -10.310 -2.414 -4.659 1.00 0.00 N ATOM 0 HA LYS A 8 -5.711 -0.866 -5.859 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.850 -2.325 -3.774 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.887 -0.841 -2.843 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -8.142 -1.771 -3.258 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.953 -0.147 -3.891 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.524 -1.090 -6.163 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.731 -2.709 -5.526 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.851 -0.524 -5.497 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.787 -1.856 -6.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.328 -2.232 -4.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.114 -3.417 -4.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.023 -2.188 -3.685 1.00 0.00 H new ATOM 121 N ALA A 9 -5.955 1.582 -5.710 1.00 0.00 N ATOM 122 CA ALA A 9 -5.824 3.020 -5.818 1.00 0.00 C ATOM 123 C ALA A 9 -6.680 3.753 -4.799 1.00 0.00 C ATOM 124 O ALA A 9 -7.900 3.592 -4.742 1.00 0.00 O ATOM 125 CB ALA A 9 -6.173 3.472 -7.225 1.00 0.00 C ATOM 0 H ALA A 9 -6.512 1.148 -6.446 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.785 3.270 -5.605 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.071 4.555 -7.295 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.498 2.997 -7.938 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.200 3.189 -7.454 1.00 0.00 H new ATOM 131 N CYS A 10 -6.003 4.530 -3.977 1.00 0.00 N ATOM 132 CA CYS A 10 -6.638 5.470 -3.080 1.00 0.00 C ATOM 133 C CYS A 10 -5.833 6.756 -3.157 1.00 0.00 C ATOM 134 O CYS A 10 -4.610 6.703 -3.299 1.00 0.00 O ATOM 135 CB CYS A 10 -6.643 4.902 -1.654 1.00 0.00 C ATOM 136 SG CYS A 10 -7.461 5.951 -0.405 1.00 0.00 S ATOM 0 H CYS A 10 -4.985 4.525 -3.914 1.00 0.00 H new ATOM 0 HA CYS A 10 -7.676 5.656 -3.357 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -7.136 3.930 -1.669 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.612 4.732 -1.344 1.00 0.00 H new ATOM 141 N THR A 11 -6.480 7.900 -3.042 1.00 0.00 N ATOM 142 CA THR A 11 -5.796 9.159 -3.275 1.00 0.00 C ATOM 143 C THR A 11 -6.371 10.257 -2.392 1.00 0.00 C ATOM 144 O THR A 11 -6.944 11.236 -2.873 1.00 0.00 O ATOM 145 CB THR A 11 -5.894 9.578 -4.755 1.00 0.00 C ATOM 146 OG1 THR A 11 -5.813 8.423 -5.605 1.00 0.00 O ATOM 147 CG2 THR A 11 -4.773 10.540 -5.107 1.00 0.00 C ATOM 0 H THR A 11 -7.465 7.985 -2.792 1.00 0.00 H new ATOM 0 HA THR A 11 -4.746 9.014 -3.022 1.00 0.00 H new ATOM 0 HB THR A 11 -6.853 10.073 -4.908 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.878 8.701 -6.542 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.856 10.827 -6.155 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.846 11.429 -4.481 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.811 10.056 -4.938 1.00 0.00 H new ATOM 155 N ARG A 12 -6.229 10.070 -1.093 1.00 0.00 N ATOM 156 CA ARG A 12 -6.668 11.062 -0.121 1.00 0.00 C ATOM 157 C ARG A 12 -5.549 12.058 0.154 1.00 0.00 C ATOM 158 O ARG A 12 -5.777 13.162 0.643 1.00 0.00 O ATOM 159 CB ARG A 12 -7.031 10.371 1.196 1.00 0.00 C ATOM 160 CG ARG A 12 -5.835 9.680 1.830 1.00 0.00 C ATOM 161 CD ARG A 12 -6.032 9.416 3.311 1.00 0.00 C ATOM 162 NE ARG A 12 -4.760 9.490 4.030 1.00 0.00 N ATOM 163 CZ ARG A 12 -4.625 9.317 5.342 1.00 0.00 C ATOM 164 NH1 ARG A 12 -5.668 8.967 6.080 1.00 0.00 N ATOM 165 NH2 ARG A 12 -3.440 9.511 5.911 1.00 0.00 N ATOM 0 H ARG A 12 -5.811 9.236 -0.682 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.536 11.582 -0.527 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.434 11.107 1.892 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.818 9.639 1.015 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.652 8.736 1.317 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.947 10.296 1.689 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.730 10.144 3.724 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.477 8.431 3.453 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.919 9.688 3.488 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.579 8.829 5.643 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.560 8.835 7.086 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.641 9.791 5.342 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.330 9.380 6.917 1.00 0.00 H new ATOM 179 N GLU A 13 -4.342 11.644 -0.193 1.00 0.00 N ATOM 180 CA GLU A 13 -3.127 12.271 0.291 1.00 0.00 C ATOM 181 C GLU A 13 -1.945 11.537 -0.319 1.00 0.00 C ATOM 182 O GLU A 13 -2.111 10.414 -0.802 1.00 0.00 O ATOM 183 CB GLU A 13 -3.118 12.142 1.819 1.00 0.00 C ATOM 184 CG GLU A 13 -1.867 12.625 2.523 1.00 0.00 C ATOM 185 CD GLU A 13 -1.932 12.330 4.004 1.00 0.00 C ATOM 186 OE1 GLU A 13 -1.860 11.138 4.379 1.00 0.00 O ATOM 187 OE2 GLU A 13 -2.080 13.285 4.796 1.00 0.00 O ATOM 0 H GLU A 13 -4.178 10.858 -0.823 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.070 13.324 0.016 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -3.969 12.696 2.215 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.273 11.094 2.075 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.992 12.141 2.090 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.748 13.697 2.367 1.00 0.00 H new ATOM 195 N TRP A 14 -0.769 12.141 -0.328 1.00 0.00 N ATOM 196 CA TRP A 14 0.398 11.441 -0.824 1.00 0.00 C ATOM 197 C TRP A 14 1.472 11.350 0.248 1.00 0.00 C ATOM 198 O TRP A 14 2.299 12.248 0.407 1.00 0.00 O ATOM 199 CB TRP A 14 0.959 12.133 -2.071 1.00 0.00 C ATOM 200 CG TRP A 14 2.043 11.345 -2.760 1.00 0.00 C ATOM 201 CD1 TRP A 14 3.391 11.411 -2.528 1.00 0.00 C ATOM 202 CD2 TRP A 14 1.867 10.370 -3.796 1.00 0.00 C ATOM 203 NE1 TRP A 14 4.054 10.534 -3.350 1.00 0.00 N ATOM 204 CE2 TRP A 14 3.145 9.888 -4.136 1.00 0.00 C ATOM 205 CE3 TRP A 14 0.755 9.858 -4.470 1.00 0.00 C ATOM 206 CZ2 TRP A 14 3.340 8.920 -5.115 1.00 0.00 C ATOM 207 CZ3 TRP A 14 0.952 8.895 -5.441 1.00 0.00 C ATOM 208 CH2 TRP A 14 2.237 8.436 -5.755 1.00 0.00 C ATOM 0 H TRP A 14 -0.600 13.094 -0.005 1.00 0.00 H new ATOM 0 HA TRP A 14 0.090 10.431 -1.094 1.00 0.00 H new ATOM 0 HB2 TRP A 14 0.146 12.310 -2.775 1.00 0.00 H new ATOM 0 HB3 TRP A 14 1.354 13.109 -1.788 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.863 12.058 -1.804 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.063 10.389 -3.370 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.239 10.208 -4.236 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.330 8.564 -5.360 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.100 8.489 -5.967 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.357 7.683 -6.520 1.00 0.00 H new ATOM 219 N TYR A 15 1.434 10.261 0.993 1.00 0.00 N ATOM 220 CA TYR A 15 2.545 9.852 1.814 1.00 0.00 C ATOM 221 C TYR A 15 2.924 8.482 1.332 1.00 0.00 C ATOM 222 O TYR A 15 2.285 7.493 1.695 1.00 0.00 O ATOM 223 CB TYR A 15 2.181 9.826 3.304 1.00 0.00 C ATOM 224 CG TYR A 15 2.357 11.156 4.005 1.00 0.00 C ATOM 225 CD1 TYR A 15 1.448 12.189 3.824 1.00 0.00 C ATOM 226 CD2 TYR A 15 3.429 11.371 4.863 1.00 0.00 C ATOM 227 CE1 TYR A 15 1.604 13.399 4.472 1.00 0.00 C ATOM 228 CE2 TYR A 15 3.594 12.577 5.514 1.00 0.00 C ATOM 229 CZ TYR A 15 2.677 13.587 5.316 1.00 0.00 C ATOM 230 OH TYR A 15 2.831 14.789 5.970 1.00 0.00 O ATOM 0 H TYR A 15 0.628 9.638 1.042 1.00 0.00 H new ATOM 0 HA TYR A 15 3.371 10.558 1.726 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.144 9.506 3.408 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.797 9.079 3.805 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.604 12.044 3.165 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.146 10.580 5.023 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.889 14.193 4.318 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.436 12.728 6.174 1.00 0.00 H new ATOM 0 HH TYR A 15 3.637 14.757 6.527 1.00 0.00 H new ATOM 240 N PRO A 16 3.948 8.389 0.506 1.00 0.00 N ATOM 241 CA PRO A 16 4.265 7.150 -0.149 1.00 0.00 C ATOM 242 C PRO A 16 5.092 6.223 0.724 1.00 0.00 C ATOM 243 O PRO A 16 6.009 6.654 1.423 1.00 0.00 O ATOM 244 CB PRO A 16 5.025 7.609 -1.380 1.00 0.00 C ATOM 245 CG PRO A 16 5.689 8.886 -0.987 1.00 0.00 C ATOM 246 CD PRO A 16 4.875 9.473 0.141 1.00 0.00 C ATOM 0 HA PRO A 16 3.382 6.556 -0.384 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.759 6.864 -1.688 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.351 7.761 -2.223 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.716 8.706 -0.669 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.733 9.574 -1.831 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.506 9.760 0.982 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.339 10.368 -0.176 1.00 0.00 H new ATOM 254 N VAL A 17 4.754 4.950 0.680 1.00 0.00 N ATOM 255 CA VAL A 17 5.483 3.929 1.411 1.00 0.00 C ATOM 256 C VAL A 17 5.602 2.689 0.547 1.00 0.00 C ATOM 257 O VAL A 17 4.909 2.557 -0.464 1.00 0.00 O ATOM 258 CB VAL A 17 4.804 3.548 2.751 1.00 0.00 C ATOM 259 CG1 VAL A 17 4.746 4.739 3.695 1.00 0.00 C ATOM 260 CG2 VAL A 17 3.410 2.984 2.513 1.00 0.00 C ATOM 0 H VAL A 17 3.967 4.593 0.138 1.00 0.00 H new ATOM 0 HA VAL A 17 6.464 4.340 1.649 1.00 0.00 H new ATOM 0 HB VAL A 17 5.410 2.774 3.222 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.265 4.442 4.627 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.758 5.087 3.904 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.174 5.543 3.232 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.955 2.724 3.469 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.796 3.731 2.010 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.480 2.092 1.890 1.00 0.00 H new ATOM 270 N CYS A 18 6.489 1.794 0.921 1.00 0.00 N ATOM 271 CA CYS A 18 6.649 0.560 0.187 1.00 0.00 C ATOM 272 C CYS A 18 6.286 -0.617 1.070 1.00 0.00 C ATOM 273 O CYS A 18 6.726 -0.699 2.212 1.00 0.00 O ATOM 274 CB CYS A 18 8.082 0.435 -0.313 1.00 0.00 C ATOM 275 SG CYS A 18 8.374 -0.992 -1.406 1.00 0.00 S ATOM 0 H CYS A 18 7.108 1.897 1.725 1.00 0.00 H new ATOM 0 HA CYS A 18 5.981 0.565 -0.675 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.349 1.347 -0.847 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.749 0.362 0.546 1.00 0.00 H new ATOM 280 N GLY A 19 5.462 -1.509 0.552 1.00 0.00 N ATOM 281 CA GLY A 19 5.088 -2.685 1.306 1.00 0.00 C ATOM 282 C GLY A 19 6.101 -3.791 1.127 1.00 0.00 C ATOM 283 O GLY A 19 6.788 -3.816 0.106 1.00 0.00 O ATOM 0 H GLY A 19 5.045 -1.441 -0.376 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.005 -2.432 2.363 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.106 -3.031 0.983 1.00 0.00 H new ATOM 287 N SER A 20 6.169 -4.710 2.098 1.00 0.00 N ATOM 288 CA SER A 20 7.166 -5.790 2.120 1.00 0.00 C ATOM 289 C SER A 20 7.122 -6.678 0.876 1.00 0.00 C ATOM 290 O SER A 20 8.009 -7.501 0.674 1.00 0.00 O ATOM 291 CB SER A 20 6.980 -6.662 3.364 1.00 0.00 C ATOM 292 OG SER A 20 7.172 -5.914 4.551 1.00 0.00 O ATOM 0 H SER A 20 5.532 -4.726 2.894 1.00 0.00 H new ATOM 0 HA SER A 20 8.140 -5.301 2.139 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.979 -7.094 3.362 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.685 -7.493 3.337 1.00 0.00 H new ATOM 0 HG SER A 20 6.805 -5.013 4.433 1.00 0.00 H new ATOM 298 N ASP A 21 6.079 -6.535 0.071 1.00 0.00 N ATOM 299 CA ASP A 21 5.999 -7.222 -1.217 1.00 0.00 C ATOM 300 C ASP A 21 6.885 -6.508 -2.246 1.00 0.00 C ATOM 301 O ASP A 21 7.095 -6.986 -3.359 1.00 0.00 O ATOM 302 CB ASP A 21 4.540 -7.256 -1.693 1.00 0.00 C ATOM 303 CG ASP A 21 4.372 -7.897 -3.057 1.00 0.00 C ATOM 304 OD1 ASP A 21 4.112 -7.164 -4.036 1.00 0.00 O ATOM 305 OD2 ASP A 21 4.503 -9.132 -3.160 1.00 0.00 O ATOM 0 H ASP A 21 5.272 -5.948 0.285 1.00 0.00 H new ATOM 0 HA ASP A 21 6.356 -8.246 -1.105 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.940 -7.802 -0.965 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.152 -6.238 -1.727 1.00 0.00 H new ATOM 311 N GLY A 22 7.421 -5.367 -1.838 1.00 0.00 N ATOM 312 CA GLY A 22 8.187 -4.521 -2.729 1.00 0.00 C ATOM 313 C GLY A 22 7.273 -3.644 -3.544 1.00 0.00 C ATOM 314 O GLY A 22 7.607 -3.245 -4.663 1.00 0.00 O ATOM 0 H GLY A 22 7.336 -5.007 -0.887 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.873 -3.902 -2.151 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.795 -5.137 -3.392 1.00 0.00 H new ATOM 318 N VAL A 23 6.112 -3.336 -2.975 1.00 0.00 N ATOM 319 CA VAL A 23 5.071 -2.641 -3.716 1.00 0.00 C ATOM 320 C VAL A 23 4.952 -1.174 -3.297 1.00 0.00 C ATOM 321 O VAL A 23 5.061 -0.841 -2.113 1.00 0.00 O ATOM 322 CB VAL A 23 3.720 -3.373 -3.548 1.00 0.00 C ATOM 323 CG1 VAL A 23 3.416 -3.621 -2.085 1.00 0.00 C ATOM 324 CG2 VAL A 23 2.585 -2.608 -4.215 1.00 0.00 C ATOM 0 H VAL A 23 5.871 -3.556 -2.009 1.00 0.00 H new ATOM 0 HA VAL A 23 5.350 -2.650 -4.770 1.00 0.00 H new ATOM 0 HB VAL A 23 3.806 -4.339 -4.046 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.460 -4.137 -1.994 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.203 -4.236 -1.649 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.365 -2.669 -1.557 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.650 -3.151 -4.077 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.500 -1.619 -3.766 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.792 -2.506 -5.280 1.00 0.00 H new ATOM 334 N THR A 24 4.723 -0.310 -4.278 1.00 0.00 N ATOM 335 CA THR A 24 4.599 1.118 -4.048 1.00 0.00 C ATOM 336 C THR A 24 3.186 1.490 -3.632 1.00 0.00 C ATOM 337 O THR A 24 2.221 1.237 -4.359 1.00 0.00 O ATOM 338 CB THR A 24 4.926 1.902 -5.331 1.00 0.00 C ATOM 339 OG1 THR A 24 6.234 1.564 -5.784 1.00 0.00 O ATOM 340 CG2 THR A 24 4.832 3.402 -5.106 1.00 0.00 C ATOM 0 H THR A 24 4.618 -0.583 -5.255 1.00 0.00 H new ATOM 0 HA THR A 24 5.299 1.372 -3.252 1.00 0.00 H new ATOM 0 HB THR A 24 4.192 1.628 -6.088 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.437 2.065 -6.602 1.00 0.00 H new ATOM 0 HG21 THR A 24 5.069 3.924 -6.033 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.820 3.660 -4.793 1.00 0.00 H new ATOM 0 HG23 THR A 24 5.539 3.699 -4.331 1.00 0.00 H new ATOM 348 N TYR A 25 3.071 2.082 -2.459 1.00 0.00 N ATOM 349 CA TYR A 25 1.808 2.573 -1.980 1.00 0.00 C ATOM 350 C TYR A 25 1.767 4.094 -2.022 1.00 0.00 C ATOM 351 O TYR A 25 2.669 4.763 -1.515 1.00 0.00 O ATOM 352 CB TYR A 25 1.579 2.069 -0.570 1.00 0.00 C ATOM 353 CG TYR A 25 1.318 0.585 -0.509 1.00 0.00 C ATOM 354 CD1 TYR A 25 0.172 0.044 -1.076 1.00 0.00 C ATOM 355 CD2 TYR A 25 2.217 -0.272 0.101 1.00 0.00 C ATOM 356 CE1 TYR A 25 -0.074 -1.311 -1.033 1.00 0.00 C ATOM 357 CE2 TYR A 25 1.978 -1.630 0.149 1.00 0.00 C ATOM 358 CZ TYR A 25 0.832 -2.143 -0.420 1.00 0.00 C ATOM 359 OH TYR A 25 0.592 -3.500 -0.370 1.00 0.00 O ATOM 0 H TYR A 25 3.851 2.232 -1.819 1.00 0.00 H new ATOM 0 HA TYR A 25 1.012 2.204 -2.627 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.451 2.304 0.040 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.733 2.599 -0.134 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.539 0.697 -1.559 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.117 0.127 0.545 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.971 -1.716 -1.477 1.00 0.00 H new ATOM 0 HE2 TYR A 25 2.686 -2.288 0.630 1.00 0.00 H new ATOM 0 HH TYR A 25 0.364 -3.825 -1.266 1.00 0.00 H new ATOM 369 N SER A 26 0.715 4.617 -2.636 1.00 0.00 N ATOM 370 CA SER A 26 0.538 6.051 -2.823 1.00 0.00 C ATOM 371 C SER A 26 0.323 6.788 -1.498 1.00 0.00 C ATOM 372 O SER A 26 0.608 7.980 -1.386 1.00 0.00 O ATOM 373 CB SER A 26 -0.652 6.281 -3.754 1.00 0.00 C ATOM 374 OG SER A 26 -0.415 5.702 -5.027 1.00 0.00 O ATOM 0 H SER A 26 -0.044 4.055 -3.021 1.00 0.00 H new ATOM 0 HA SER A 26 1.450 6.454 -3.263 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.552 5.850 -3.315 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.832 7.350 -3.864 1.00 0.00 H new ATOM 0 HG SER A 26 0.010 6.363 -5.613 1.00 0.00 H new ATOM 380 N ASN A 27 -0.189 6.074 -0.504 1.00 0.00 N ATOM 381 CA ASN A 27 -0.489 6.659 0.798 1.00 0.00 C ATOM 382 C ASN A 27 -0.864 5.559 1.785 1.00 0.00 C ATOM 383 O ASN A 27 -1.027 4.405 1.376 1.00 0.00 O ATOM 384 CB ASN A 27 -1.631 7.689 0.694 1.00 0.00 C ATOM 385 CG ASN A 27 -2.818 7.170 -0.095 1.00 0.00 C ATOM 386 OD1 ASN A 27 -3.560 6.313 0.374 1.00 0.00 O ATOM 387 ND2 ASN A 27 -3.037 7.730 -1.272 1.00 0.00 N ATOM 0 H ASN A 27 -0.407 5.080 -0.575 1.00 0.00 H new ATOM 0 HA ASN A 27 0.401 7.177 1.155 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.959 7.964 1.696 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.255 8.596 0.221 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.847 7.453 -1.826 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.396 8.439 -1.627 1.00 0.00 H new ATOM 394 N PRO A 28 -0.985 5.872 3.090 1.00 0.00 N ATOM 395 CA PRO A 28 -1.414 4.895 4.098 1.00 0.00 C ATOM 396 C PRO A 28 -2.693 4.158 3.691 1.00 0.00 C ATOM 397 O PRO A 28 -2.796 2.942 3.854 1.00 0.00 O ATOM 398 CB PRO A 28 -1.662 5.753 5.338 1.00 0.00 C ATOM 399 CG PRO A 28 -0.746 6.916 5.176 1.00 0.00 C ATOM 400 CD PRO A 28 -0.669 7.183 3.697 1.00 0.00 C ATOM 0 HA PRO A 28 -0.672 4.110 4.246 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -2.702 6.073 5.398 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -1.445 5.201 6.253 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.124 7.788 5.710 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.240 6.695 5.584 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.381 7.949 3.390 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.321 7.532 3.404 1.00 0.00 H new ATOM 408 N CYS A 29 -3.649 4.899 3.140 1.00 0.00 N ATOM 409 CA CYS A 29 -4.906 4.322 2.664 1.00 0.00 C ATOM 410 C CYS A 29 -4.646 3.239 1.612 1.00 0.00 C ATOM 411 O CYS A 29 -5.279 2.187 1.627 1.00 0.00 O ATOM 412 CB CYS A 29 -5.804 5.427 2.091 1.00 0.00 C ATOM 413 SG CYS A 29 -7.340 4.846 1.298 1.00 0.00 S ATOM 0 H CYS A 29 -3.578 5.908 3.010 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.415 3.855 3.507 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -6.067 6.113 2.896 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -5.230 5.997 1.361 1.00 0.00 H new ATOM 418 N ASN A 30 -3.692 3.495 0.723 1.00 0.00 N ATOM 419 CA ASN A 30 -3.311 2.531 -0.308 1.00 0.00 C ATOM 420 C ASN A 30 -2.760 1.261 0.340 1.00 0.00 C ATOM 421 O ASN A 30 -3.119 0.149 -0.049 1.00 0.00 O ATOM 422 CB ASN A 30 -2.246 3.148 -1.228 1.00 0.00 C ATOM 423 CG ASN A 30 -2.074 2.428 -2.561 1.00 0.00 C ATOM 424 OD1 ASN A 30 -1.679 3.041 -3.550 1.00 0.00 O ATOM 425 ND2 ASN A 30 -2.359 1.138 -2.608 1.00 0.00 N ATOM 0 H ASN A 30 -3.164 4.367 0.695 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.192 2.275 -0.897 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.509 4.188 -1.422 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.290 3.153 -0.705 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.253 0.624 -3.483 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.685 0.657 -1.770 1.00 0.00 H new ATOM 432 N PHE A 31 -1.894 1.441 1.333 1.00 0.00 N ATOM 433 CA PHE A 31 -1.286 0.326 2.056 1.00 0.00 C ATOM 434 C PHE A 31 -2.360 -0.457 2.808 1.00 0.00 C ATOM 435 O PHE A 31 -2.455 -1.682 2.687 1.00 0.00 O ATOM 436 CB PHE A 31 -0.224 0.891 3.024 1.00 0.00 C ATOM 437 CG PHE A 31 0.511 -0.114 3.886 1.00 0.00 C ATOM 438 CD1 PHE A 31 1.700 -0.698 3.457 1.00 0.00 C ATOM 439 CD2 PHE A 31 0.037 -0.441 5.147 1.00 0.00 C ATOM 440 CE1 PHE A 31 2.388 -1.586 4.265 1.00 0.00 C ATOM 441 CE2 PHE A 31 0.720 -1.335 5.954 1.00 0.00 C ATOM 442 CZ PHE A 31 1.897 -1.907 5.510 1.00 0.00 C ATOM 0 H PHE A 31 -1.594 2.360 1.659 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.805 -0.361 1.360 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.513 1.441 2.438 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.711 1.612 3.681 1.00 0.00 H new ATOM 0 HD1 PHE A 31 2.091 -0.455 2.480 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.878 0.008 5.505 1.00 0.00 H new ATOM 0 HE1 PHE A 31 3.311 -2.027 3.918 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.333 -1.585 6.931 1.00 0.00 H new ATOM 0 HZ PHE A 31 2.430 -2.605 6.139 1.00 0.00 H new ATOM 452 N SER A 32 -3.205 0.268 3.531 1.00 0.00 N ATOM 453 CA SER A 32 -4.254 -0.346 4.327 1.00 0.00 C ATOM 454 C SER A 32 -5.262 -1.077 3.449 1.00 0.00 C ATOM 455 O SER A 32 -5.510 -2.263 3.646 1.00 0.00 O ATOM 456 CB SER A 32 -4.967 0.724 5.167 1.00 0.00 C ATOM 457 OG SER A 32 -6.035 0.175 5.924 1.00 0.00 O ATOM 0 H SER A 32 -3.182 1.287 3.581 1.00 0.00 H new ATOM 0 HA SER A 32 -3.791 -1.079 4.988 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.250 1.196 5.839 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.351 1.505 4.511 1.00 0.00 H new ATOM 0 HG SER A 32 -6.650 -0.299 5.326 1.00 0.00 H new ATOM 463 N ALA A 33 -5.793 -0.382 2.442 1.00 0.00 N ATOM 464 CA ALA A 33 -6.872 -0.932 1.626 1.00 0.00 C ATOM 465 C ALA A 33 -6.410 -2.134 0.833 1.00 0.00 C ATOM 466 O ALA A 33 -7.081 -3.170 0.801 1.00 0.00 O ATOM 467 CB ALA A 33 -7.415 0.122 0.674 1.00 0.00 C ATOM 0 H ALA A 33 -5.495 0.556 2.175 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.662 -1.248 2.307 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -8.218 -0.308 0.075 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.801 0.965 1.247 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -6.616 0.465 0.017 1.00 0.00 H new ATOM 473 N GLN A 34 -5.246 -2.013 0.220 1.00 0.00 N ATOM 474 CA GLN A 34 -4.743 -3.079 -0.613 1.00 0.00 C ATOM 475 C GLN A 34 -4.480 -4.317 0.220 1.00 0.00 C ATOM 476 O GLN A 34 -4.808 -5.423 -0.176 1.00 0.00 O ATOM 477 CB GLN A 34 -3.462 -2.655 -1.334 1.00 0.00 C ATOM 478 CG GLN A 34 -2.863 -3.759 -2.186 1.00 0.00 C ATOM 479 CD GLN A 34 -3.759 -4.157 -3.349 1.00 0.00 C ATOM 480 OE1 GLN A 34 -4.974 -3.990 -3.306 1.00 0.00 O ATOM 481 NE2 GLN A 34 -3.170 -4.723 -4.385 1.00 0.00 N ATOM 0 H GLN A 34 -4.640 -1.195 0.285 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.501 -3.306 -1.363 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -3.676 -1.793 -1.966 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -2.726 -2.334 -0.596 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.898 -3.431 -2.572 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.676 -4.633 -1.562 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.158 -4.848 -4.391 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.727 -5.036 -5.180 1.00 0.00 H new ATOM 490 N GLN A 35 -3.925 -4.125 1.395 1.00 0.00 N ATOM 491 CA GLN A 35 -3.557 -5.239 2.231 1.00 0.00 C ATOM 492 C GLN A 35 -4.746 -5.858 2.949 1.00 0.00 C ATOM 493 O GLN A 35 -4.804 -7.073 3.106 1.00 0.00 O ATOM 494 CB GLN A 35 -2.473 -4.798 3.175 1.00 0.00 C ATOM 495 CG GLN A 35 -1.153 -4.679 2.448 1.00 0.00 C ATOM 496 CD GLN A 35 -0.136 -3.899 3.207 1.00 0.00 C ATOM 497 OE1 GLN A 35 -0.160 -3.847 4.433 1.00 0.00 O ATOM 498 NE2 GLN A 35 0.796 -3.319 2.480 1.00 0.00 N ATOM 0 H GLN A 35 -3.720 -3.208 1.791 1.00 0.00 H new ATOM 0 HA GLN A 35 -3.173 -6.040 1.600 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -2.738 -3.839 3.619 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.381 -5.513 3.992 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.763 -5.677 2.250 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -1.319 -4.204 1.481 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.769 -3.393 1.463 1.00 0.00 H new ATOM 0 HE22 GLN A 35 1.545 -2.796 2.934 1.00 0.00 H new ATOM 507 N GLU A 36 -5.701 -5.045 3.372 1.00 0.00 N ATOM 508 CA GLU A 36 -6.899 -5.586 3.996 1.00 0.00 C ATOM 509 C GLU A 36 -7.688 -6.424 2.990 1.00 0.00 C ATOM 510 O GLU A 36 -8.424 -7.333 3.377 1.00 0.00 O ATOM 511 CB GLU A 36 -7.765 -4.480 4.611 1.00 0.00 C ATOM 512 CG GLU A 36 -8.279 -3.444 3.628 1.00 0.00 C ATOM 513 CD GLU A 36 -8.800 -2.201 4.324 1.00 0.00 C ATOM 514 OE1 GLU A 36 -9.963 -1.817 4.084 1.00 0.00 O ATOM 515 OE2 GLU A 36 -8.047 -1.605 5.128 1.00 0.00 O ATOM 0 H GLU A 36 -5.673 -4.028 3.297 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.592 -6.236 4.815 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.618 -4.942 5.108 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -7.185 -3.971 5.381 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.477 -3.166 2.944 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.075 -3.881 3.025 1.00 0.00 H new ATOM 523 N GLN A 37 -7.534 -6.122 1.700 1.00 0.00 N ATOM 524 CA GLN A 37 -8.139 -6.948 0.656 1.00 0.00 C ATOM 525 C GLN A 37 -7.236 -8.106 0.263 1.00 0.00 C ATOM 526 O GLN A 37 -7.709 -9.203 -0.019 1.00 0.00 O ATOM 527 CB GLN A 37 -8.394 -6.134 -0.606 1.00 0.00 C ATOM 528 CG GLN A 37 -9.300 -4.936 -0.419 1.00 0.00 C ATOM 529 CD GLN A 37 -9.098 -3.919 -1.524 1.00 0.00 C ATOM 530 OE1 GLN A 37 -10.015 -3.197 -1.911 1.00 0.00 O ATOM 531 NE2 GLN A 37 -7.875 -3.851 -2.032 1.00 0.00 N ATOM 0 H GLN A 37 -7.003 -5.322 1.357 1.00 0.00 H new ATOM 0 HA GLN A 37 -9.074 -7.324 1.071 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.437 -5.790 -0.998 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.831 -6.788 -1.360 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -10.340 -5.262 -0.407 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -9.100 -4.472 0.547 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.142 -4.469 -1.682 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.667 -3.181 -2.772 1.00 0.00 H new ATOM 540 N CYS A 38 -5.934 -7.859 0.244 1.00 0.00 N ATOM 541 CA CYS A 38 -5.003 -8.818 -0.329 1.00 0.00 C ATOM 542 C CYS A 38 -4.102 -9.445 0.729 1.00 0.00 C ATOM 543 O CYS A 38 -4.340 -10.565 1.177 1.00 0.00 O ATOM 544 CB CYS A 38 -4.143 -8.151 -1.407 1.00 0.00 C ATOM 545 SG CYS A 38 -5.064 -7.075 -2.555 1.00 0.00 S ATOM 0 H CYS A 38 -5.503 -7.012 0.615 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.599 -9.614 -0.776 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.367 -7.561 -0.920 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.639 -8.927 -1.983 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.262 -5.916 -2.000 1.00 0.00 H new ATOM 550 N ASP A 39 -3.071 -8.714 1.140 1.00 0.00 N ATOM 551 CA ASP A 39 -2.055 -9.277 2.025 1.00 0.00 C ATOM 552 C ASP A 39 -1.859 -8.420 3.265 1.00 0.00 C ATOM 553 O ASP A 39 -1.036 -7.511 3.272 1.00 0.00 O ATOM 554 CB ASP A 39 -0.717 -9.401 1.299 1.00 0.00 C ATOM 555 CG ASP A 39 0.231 -10.345 2.013 1.00 0.00 C ATOM 556 OD1 ASP A 39 0.753 -9.982 3.088 1.00 0.00 O ATOM 557 OD2 ASP A 39 0.450 -11.466 1.508 1.00 0.00 O ATOM 0 H ASP A 39 -2.917 -7.740 0.878 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.406 -10.264 2.327 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -0.887 -9.758 0.283 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.256 -8.417 1.218 1.00 0.00 H new ATOM 563 N PRO A 40 -2.593 -8.715 4.337 1.00 0.00 N ATOM 564 CA PRO A 40 -2.506 -7.964 5.590 1.00 0.00 C ATOM 565 C PRO A 40 -1.172 -8.183 6.301 1.00 0.00 C ATOM 566 O PRO A 40 -0.839 -7.473 7.251 1.00 0.00 O ATOM 567 CB PRO A 40 -3.655 -8.524 6.441 1.00 0.00 C ATOM 568 CG PRO A 40 -4.495 -9.332 5.511 1.00 0.00 C ATOM 569 CD PRO A 40 -3.575 -9.804 4.424 1.00 0.00 C ATOM 0 HA PRO A 40 -2.575 -6.890 5.418 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.274 -9.138 7.257 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.235 -7.719 6.892 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.950 -10.176 6.030 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -5.308 -8.734 5.101 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -3.105 -10.754 4.676 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -4.103 -9.950 3.482 1.00 0.00 H new ATOM 577 N ASN A 41 -0.420 -9.176 5.839 1.00 0.00 N ATOM 578 CA ASN A 41 0.726 -9.682 6.580 1.00 0.00 C ATOM 579 C ASN A 41 2.028 -8.942 6.265 1.00 0.00 C ATOM 580 O ASN A 41 3.017 -9.124 6.977 1.00 0.00 O ATOM 581 CB ASN A 41 0.914 -11.179 6.314 1.00 0.00 C ATOM 582 CG ASN A 41 -0.280 -12.022 6.735 1.00 0.00 C ATOM 583 OD1 ASN A 41 -0.998 -11.586 7.759 1.00 0.00 O flip ATOM 584 ND2 ASN A 41 -0.550 -13.071 6.144 1.00 0.00 N flip ATOM 0 H ASN A 41 -0.586 -9.648 4.950 1.00 0.00 H new ATOM 0 HA ASN A 41 0.505 -9.509 7.633 1.00 0.00 H new ATOM 0 HB2 ASN A 41 1.100 -11.331 5.251 1.00 0.00 H new ATOM 0 HB3 ASN A 41 1.800 -11.526 6.845 1.00 0.00 H new ATOM 0 HD21 ASN A 41 0.025 -13.377 5.359 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -1.348 -13.632 6.441 1.00 0.00 H new ATOM 591 N ILE A 42 2.068 -8.131 5.207 1.00 0.00 N ATOM 592 CA ILE A 42 3.297 -7.395 4.914 1.00 0.00 C ATOM 593 C ILE A 42 3.404 -6.162 5.795 1.00 0.00 C ATOM 594 O ILE A 42 2.419 -5.705 6.381 1.00 0.00 O ATOM 595 CB ILE A 42 3.468 -6.960 3.430 1.00 0.00 C ATOM 596 CG1 ILE A 42 2.596 -5.773 3.070 1.00 0.00 C ATOM 597 CG2 ILE A 42 3.170 -8.097 2.483 1.00 0.00 C ATOM 598 CD1 ILE A 42 2.769 -5.334 1.631 1.00 0.00 C ATOM 0 H ILE A 42 1.295 -7.970 4.561 1.00 0.00 H new ATOM 0 HA ILE A 42 4.096 -8.106 5.124 1.00 0.00 H new ATOM 0 HB ILE A 42 4.512 -6.664 3.325 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.551 -6.029 3.244 1.00 0.00 H new ATOM 0 HG13 ILE A 42 2.834 -4.939 3.731 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.299 -7.758 1.455 1.00 0.00 H new ATOM 0 HG22 ILE A 42 3.852 -8.924 2.681 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.143 -8.432 2.628 1.00 0.00 H new ATOM 0 HD11 ILE A 42 2.120 -4.481 1.430 1.00 0.00 H new ATOM 0 HD12 ILE A 42 3.807 -5.049 1.460 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.504 -6.156 0.966 1.00 0.00 H new ATOM 610 N THR A 43 4.608 -5.639 5.879 1.00 0.00 N ATOM 611 CA THR A 43 4.899 -4.476 6.691 1.00 0.00 C ATOM 612 C THR A 43 5.470 -3.379 5.805 1.00 0.00 C ATOM 613 O THR A 43 5.752 -3.623 4.631 1.00 0.00 O ATOM 614 CB THR A 43 5.896 -4.821 7.817 1.00 0.00 C ATOM 615 OG1 THR A 43 7.033 -5.510 7.276 1.00 0.00 O ATOM 616 CG2 THR A 43 5.237 -5.680 8.886 1.00 0.00 C ATOM 0 H THR A 43 5.418 -6.011 5.383 1.00 0.00 H new ATOM 0 HA THR A 43 3.975 -4.132 7.156 1.00 0.00 H new ATOM 0 HB THR A 43 6.222 -3.888 8.276 1.00 0.00 H new ATOM 0 HG1 THR A 43 6.998 -5.481 6.297 1.00 0.00 H new ATOM 0 HG21 THR A 43 5.962 -5.908 9.667 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.395 -5.140 9.319 1.00 0.00 H new ATOM 0 HG23 THR A 43 4.881 -6.608 8.439 1.00 0.00 H new ATOM 624 N ILE A 44 5.595 -2.170 6.320 1.00 0.00 N ATOM 625 CA ILE A 44 6.224 -1.115 5.548 1.00 0.00 C ATOM 626 C ILE A 44 7.715 -1.410 5.422 1.00 0.00 C ATOM 627 O ILE A 44 8.435 -1.469 6.420 1.00 0.00 O ATOM 628 CB ILE A 44 6.022 0.274 6.194 1.00 0.00 C ATOM 629 CG1 ILE A 44 4.529 0.575 6.348 1.00 0.00 C ATOM 630 CG2 ILE A 44 6.700 1.355 5.362 1.00 0.00 C ATOM 631 CD1 ILE A 44 4.236 1.893 7.031 1.00 0.00 C ATOM 0 H ILE A 44 5.277 -1.897 7.250 1.00 0.00 H new ATOM 0 HA ILE A 44 5.755 -1.090 4.564 1.00 0.00 H new ATOM 0 HB ILE A 44 6.480 0.266 7.183 1.00 0.00 H new ATOM 0 HG12 ILE A 44 4.065 0.577 5.362 1.00 0.00 H new ATOM 0 HG13 ILE A 44 4.063 -0.229 6.917 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.547 2.326 5.833 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.768 1.148 5.297 1.00 0.00 H new ATOM 0 HG23 ILE A 44 6.271 1.366 4.360 1.00 0.00 H new ATOM 0 HD11 ILE A 44 3.158 2.034 7.103 1.00 0.00 H new ATOM 0 HD12 ILE A 44 4.669 1.888 8.032 1.00 0.00 H new ATOM 0 HD13 ILE A 44 4.671 2.708 6.452 1.00 0.00 H new ATOM 643 N ALA A 45 8.161 -1.596 4.189 1.00 0.00 N ATOM 644 CA ALA A 45 9.549 -1.924 3.907 1.00 0.00 C ATOM 645 C ALA A 45 10.424 -0.698 4.078 1.00 0.00 C ATOM 646 O ALA A 45 11.456 -0.745 4.744 1.00 0.00 O ATOM 647 CB ALA A 45 9.683 -2.489 2.501 1.00 0.00 C ATOM 0 H ALA A 45 7.573 -1.524 3.359 1.00 0.00 H new ATOM 0 HA ALA A 45 9.881 -2.684 4.615 1.00 0.00 H new ATOM 0 HB1 ALA A 45 10.728 -2.730 2.304 1.00 0.00 H new ATOM 0 HB2 ALA A 45 9.079 -3.392 2.413 1.00 0.00 H new ATOM 0 HB3 ALA A 45 9.338 -1.750 1.778 1.00 0.00 H new ATOM 653 N HIS A 46 9.995 0.403 3.483 1.00 0.00 N ATOM 654 CA HIS A 46 10.673 1.674 3.650 1.00 0.00 C ATOM 655 C HIS A 46 9.741 2.807 3.274 1.00 0.00 C ATOM 656 O HIS A 46 8.796 2.615 2.503 1.00 0.00 O ATOM 657 CB HIS A 46 11.970 1.744 2.824 1.00 0.00 C ATOM 658 CG HIS A 46 11.783 1.759 1.333 1.00 0.00 C ATOM 659 ND1 HIS A 46 11.536 2.909 0.610 1.00 0.00 N ATOM 660 CD2 HIS A 46 11.844 0.758 0.427 1.00 0.00 C ATOM 661 CE1 HIS A 46 11.456 2.610 -0.673 1.00 0.00 C ATOM 662 NE2 HIS A 46 11.641 1.310 -0.813 1.00 0.00 N ATOM 0 H HIS A 46 9.175 0.440 2.877 1.00 0.00 H new ATOM 0 HA HIS A 46 10.953 1.771 4.699 1.00 0.00 H new ATOM 0 HB2 HIS A 46 12.518 2.641 3.114 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.595 0.890 3.087 1.00 0.00 H new ATOM 0 HD1 HIS A 46 11.432 3.843 1.006 1.00 0.00 H new ATOM 0 HD2 HIS A 46 12.020 -0.286 0.640 1.00 0.00 H new ATOM 0 HE1 HIS A 46 11.270 3.311 -1.474 1.00 0.00 H new ATOM 0 HE2 HIS A 46 11.634 0.800 -1.697 1.00 0.00 H new ATOM 671 N MET A 47 9.998 3.972 3.841 1.00 0.00 N ATOM 672 CA MET A 47 9.234 5.162 3.524 1.00 0.00 C ATOM 673 C MET A 47 9.644 5.638 2.139 1.00 0.00 C ATOM 674 O MET A 47 10.822 5.564 1.774 1.00 0.00 O ATOM 675 CB MET A 47 9.480 6.246 4.582 1.00 0.00 C ATOM 676 CG MET A 47 8.430 7.349 4.608 1.00 0.00 C ATOM 677 SD MET A 47 8.567 8.510 3.234 1.00 0.00 S ATOM 678 CE MET A 47 7.126 9.535 3.524 1.00 0.00 C ATOM 0 H MET A 47 10.737 4.118 4.529 1.00 0.00 H new ATOM 0 HA MET A 47 8.167 4.941 3.527 1.00 0.00 H new ATOM 0 HB2 MET A 47 9.520 5.775 5.564 1.00 0.00 H new ATOM 0 HB3 MET A 47 10.457 6.695 4.404 1.00 0.00 H new ATOM 0 HG2 MET A 47 7.439 6.896 4.592 1.00 0.00 H new ATOM 0 HG3 MET A 47 8.515 7.898 5.546 1.00 0.00 H new ATOM 0 HE1 MET A 47 7.067 10.306 2.756 1.00 0.00 H new ATOM 0 HE2 MET A 47 6.228 8.918 3.489 1.00 0.00 H new ATOM 0 HE3 MET A 47 7.205 10.005 4.504 1.00 0.00 H new ATOM 688 N GLY A 48 8.679 6.085 1.364 1.00 0.00 N ATOM 689 CA GLY A 48 8.949 6.479 0.007 1.00 0.00 C ATOM 690 C GLY A 48 8.432 5.456 -0.977 1.00 0.00 C ATOM 691 O GLY A 48 8.498 4.250 -0.723 1.00 0.00 O ATOM 0 H GLY A 48 7.706 6.183 1.653 1.00 0.00 H new ATOM 0 HA2 GLY A 48 8.485 7.445 -0.192 1.00 0.00 H new ATOM 0 HA3 GLY A 48 10.023 6.607 -0.130 1.00 0.00 H new ATOM 695 N GLU A 49 7.892 5.943 -2.082 1.00 0.00 N ATOM 696 CA GLU A 49 7.394 5.088 -3.151 1.00 0.00 C ATOM 697 C GLU A 49 8.492 4.152 -3.667 1.00 0.00 C ATOM 698 O GLU A 49 9.663 4.528 -3.721 1.00 0.00 O ATOM 699 CB GLU A 49 6.846 5.973 -4.272 1.00 0.00 C ATOM 700 CG GLU A 49 7.765 7.131 -4.635 1.00 0.00 C ATOM 701 CD GLU A 49 7.020 8.304 -5.234 1.00 0.00 C ATOM 702 OE1 GLU A 49 6.667 9.237 -4.480 1.00 0.00 O ATOM 703 OE2 GLU A 49 6.790 8.306 -6.462 1.00 0.00 O ATOM 0 H GLU A 49 7.786 6.941 -2.265 1.00 0.00 H new ATOM 0 HA GLU A 49 6.594 4.454 -2.768 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.678 5.361 -5.158 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.877 6.370 -3.970 1.00 0.00 H new ATOM 0 HG2 GLU A 49 8.296 7.461 -3.742 1.00 0.00 H new ATOM 0 HG3 GLU A 49 8.517 6.784 -5.343 1.00 0.00 H new ATOM 711 N CYS A 50 8.105 2.934 -4.029 1.00 0.00 N ATOM 712 CA CYS A 50 9.059 1.924 -4.473 1.00 0.00 C ATOM 713 C CYS A 50 9.253 1.975 -5.989 1.00 0.00 C ATOM 714 O CYS A 50 8.790 1.047 -6.690 1.00 0.00 O ATOM 715 CB CYS A 50 8.585 0.532 -4.044 1.00 0.00 C ATOM 716 SG CYS A 50 9.659 -0.276 -2.805 1.00 0.00 S ATOM 0 H CYS A 50 7.134 2.621 -4.024 1.00 0.00 H new ATOM 0 HA CYS A 50 10.021 2.134 -4.005 1.00 0.00 H new ATOM 0 HB2 CYS A 50 7.577 0.613 -3.637 1.00 0.00 H new ATOM 0 HB3 CYS A 50 8.522 -0.106 -4.926 1.00 0.00 H new