USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 478 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 HIS : no HD1:sc= -6.9! C(o=-5.7!,f=-12!) USER MOD Set 1.2: A 16 THR OG1 : rot 72:sc= 1.25 USER MOD Single : A 9 CYS SG : rot 99:sc= 0.0428 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 139:sc= -0.151 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -131:sc= 0.12 (180deg=-0.0245) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -160:sc= -0.0226 (180deg=-0.276) USER MOD Single : A 44 MET CE :methyl -151:sc= -0.151 (180deg=-0.711) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= -0.353 X(o=-0.35,f=0) USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -120:sc= 0 (180deg=-1.36) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N PHE A 8 3.931 -8.423 9.900 1.00 0.00 N ATOM 67 CA PHE A 8 3.272 -7.313 9.221 1.00 0.00 C ATOM 68 C PHE A 8 1.766 -7.541 9.141 1.00 0.00 C ATOM 69 O PHE A 8 1.309 -8.639 8.818 1.00 0.00 O ATOM 70 CB PHE A 8 3.847 -7.135 7.814 1.00 0.00 C ATOM 71 CG PHE A 8 5.335 -6.930 7.797 1.00 0.00 C ATOM 72 CD1 PHE A 8 5.875 -5.661 7.929 1.00 0.00 C ATOM 73 CD2 PHE A 8 6.194 -8.007 7.647 1.00 0.00 C ATOM 74 CE1 PHE A 8 7.244 -5.469 7.914 1.00 0.00 C ATOM 75 CE2 PHE A 8 7.564 -7.821 7.631 1.00 0.00 C ATOM 76 CZ PHE A 8 8.089 -6.550 7.764 1.00 0.00 C ATOM 0 HA PHE A 8 3.454 -6.407 9.799 1.00 0.00 H new ATOM 0 HB2 PHE A 8 3.602 -8.013 7.216 1.00 0.00 H new ATOM 0 HB3 PHE A 8 3.365 -6.281 7.338 1.00 0.00 H new ATOM 0 HD1 PHE A 8 5.218 -4.811 8.045 1.00 0.00 H new ATOM 0 HD2 PHE A 8 5.789 -9.003 7.541 1.00 0.00 H new ATOM 0 HE1 PHE A 8 7.652 -4.475 8.020 1.00 0.00 H new ATOM 0 HE2 PHE A 8 8.223 -8.669 7.515 1.00 0.00 H new ATOM 0 HZ PHE A 8 9.159 -6.403 7.751 1.00 0.00 H new ATOM 86 N CYS A 9 0.999 -6.498 9.439 1.00 0.00 N ATOM 87 CA CYS A 9 -0.457 -6.584 9.402 1.00 0.00 C ATOM 88 C CYS A 9 -0.927 -7.319 8.152 1.00 0.00 C ATOM 89 O CYS A 9 -1.706 -8.268 8.233 1.00 0.00 O ATOM 90 CB CYS A 9 -1.072 -5.184 9.447 1.00 0.00 C ATOM 91 SG CYS A 9 -1.199 -4.487 11.111 1.00 0.00 S ATOM 0 H CYS A 9 1.361 -5.583 9.709 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.786 -7.146 10.276 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.472 -4.515 8.829 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.067 -5.221 9.003 1.00 0.00 H new ATOM 0 HG CYS A 9 -0.209 -3.670 11.316 1.00 0.00 H new ATOM 97 N GLY A 10 -0.449 -6.873 6.994 1.00 0.00 N ATOM 98 CA GLY A 10 -0.833 -7.500 5.742 1.00 0.00 C ATOM 99 C GLY A 10 -0.027 -6.986 4.566 1.00 0.00 C ATOM 100 O GLY A 10 1.171 -6.728 4.691 1.00 0.00 O ATOM 0 H GLY A 10 0.197 -6.089 6.900 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.702 -8.579 5.824 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.892 -7.320 5.559 1.00 0.00 H new ATOM 104 N ARG A 11 -0.683 -6.839 3.420 1.00 0.00 N ATOM 105 CA ARG A 11 -0.018 -6.357 2.215 1.00 0.00 C ATOM 106 C ARG A 11 -0.947 -5.457 1.405 1.00 0.00 C ATOM 107 O ARG A 11 -2.169 -5.551 1.514 1.00 0.00 O ATOM 108 CB ARG A 11 0.445 -7.534 1.356 1.00 0.00 C ATOM 109 CG ARG A 11 1.580 -7.186 0.407 1.00 0.00 C ATOM 110 CD ARG A 11 2.007 -8.391 -0.416 1.00 0.00 C ATOM 111 NE ARG A 11 0.961 -8.821 -1.340 1.00 0.00 N ATOM 112 CZ ARG A 11 0.948 -10.009 -1.934 1.00 0.00 C ATOM 113 NH1 ARG A 11 1.919 -10.882 -1.700 1.00 0.00 N ATOM 114 NH2 ARG A 11 -0.039 -10.328 -2.762 1.00 0.00 N ATOM 0 H ARG A 11 -1.674 -7.047 3.300 1.00 0.00 H new ATOM 0 HA ARG A 11 0.852 -5.774 2.519 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.765 -8.346 2.009 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.401 -7.905 0.777 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.266 -6.382 -0.259 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.431 -6.813 0.977 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.908 -8.145 -0.978 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.262 -9.214 0.252 1.00 0.00 H new ATOM 0 HE ARG A 11 0.199 -8.174 -1.540 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.678 -10.642 -1.063 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.906 -11.794 -2.158 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.789 -9.661 -2.943 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.048 -11.241 -3.217 1.00 0.00 H new ATOM 128 N ALA A 12 -0.358 -4.584 0.594 1.00 0.00 N ATOM 129 CA ALA A 12 -1.133 -3.669 -0.235 1.00 0.00 C ATOM 130 C ALA A 12 -0.431 -3.403 -1.562 1.00 0.00 C ATOM 131 O ALA A 12 0.792 -3.265 -1.612 1.00 0.00 O ATOM 132 CB ALA A 12 -1.376 -2.362 0.507 1.00 0.00 C ATOM 0 H ALA A 12 0.653 -4.491 0.494 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.094 -4.137 -0.449 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.956 -1.688 -0.124 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.926 -2.562 1.426 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.420 -1.899 0.750 1.00 0.00 H new ATOM 138 N ARG A 13 -1.211 -3.332 -2.635 1.00 0.00 N ATOM 139 CA ARG A 13 -0.663 -3.085 -3.963 1.00 0.00 C ATOM 140 C ARG A 13 -0.997 -1.673 -4.435 1.00 0.00 C ATOM 141 O ARG A 13 -2.144 -1.233 -4.349 1.00 0.00 O ATOM 142 CB ARG A 13 -1.207 -4.109 -4.961 1.00 0.00 C ATOM 143 CG ARG A 13 -0.554 -4.030 -6.332 1.00 0.00 C ATOM 144 CD ARG A 13 -0.880 -5.252 -7.176 1.00 0.00 C ATOM 145 NE ARG A 13 0.029 -6.362 -6.905 1.00 0.00 N ATOM 146 CZ ARG A 13 0.234 -7.367 -7.750 1.00 0.00 C ATOM 147 NH1 ARG A 13 -0.404 -7.401 -8.912 1.00 0.00 N ATOM 148 NH2 ARG A 13 1.077 -8.341 -7.432 1.00 0.00 N ATOM 0 H ARG A 13 -2.225 -3.442 -2.611 1.00 0.00 H new ATOM 0 HA ARG A 13 0.421 -3.184 -3.905 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.062 -5.111 -4.556 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.281 -3.962 -5.071 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.893 -3.131 -6.846 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.526 -3.944 -6.217 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.905 -5.566 -6.978 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.825 -4.988 -8.232 1.00 0.00 H new ATOM 0 HE ARG A 13 0.534 -6.366 -6.019 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.054 -6.655 -9.159 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.245 -8.173 -9.559 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.568 -8.319 -6.538 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.234 -9.112 -8.081 1.00 0.00 H new ATOM 162 N VAL A 14 0.013 -0.966 -4.932 1.00 0.00 N ATOM 163 CA VAL A 14 -0.173 0.396 -5.418 1.00 0.00 C ATOM 164 C VAL A 14 -0.763 0.403 -6.824 1.00 0.00 C ATOM 165 O VAL A 14 -0.121 -0.033 -7.780 1.00 0.00 O ATOM 166 CB VAL A 14 1.155 1.175 -5.427 1.00 0.00 C ATOM 167 CG1 VAL A 14 0.999 2.489 -6.177 1.00 0.00 C ATOM 168 CG2 VAL A 14 1.640 1.418 -4.005 1.00 0.00 C ATOM 0 H VAL A 14 0.969 -1.314 -5.009 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.867 0.884 -4.734 1.00 0.00 H new ATOM 0 HB VAL A 14 1.904 0.575 -5.945 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.948 3.025 -6.173 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.701 2.288 -7.206 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.236 3.097 -5.691 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.580 1.970 -4.030 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.894 1.997 -3.460 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.794 0.462 -3.505 1.00 0.00 H new ATOM 178 N HIS A 15 -1.990 0.901 -6.943 1.00 0.00 N ATOM 179 CA HIS A 15 -2.667 0.965 -8.233 1.00 0.00 C ATOM 180 C HIS A 15 -2.515 2.349 -8.858 1.00 0.00 C ATOM 181 O HIS A 15 -2.685 2.519 -10.065 1.00 0.00 O ATOM 182 CB HIS A 15 -4.149 0.626 -8.072 1.00 0.00 C ATOM 183 CG HIS A 15 -4.813 1.358 -6.947 1.00 0.00 C ATOM 184 ND1 HIS A 15 -5.283 2.649 -7.062 1.00 0.00 N ATOM 185 CD2 HIS A 15 -5.085 0.971 -5.678 1.00 0.00 C ATOM 186 CE1 HIS A 15 -5.815 3.025 -5.913 1.00 0.00 C ATOM 187 NE2 HIS A 15 -5.708 2.026 -5.057 1.00 0.00 N ATOM 0 H HIS A 15 -2.535 1.266 -6.162 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.204 0.233 -8.895 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.669 0.857 -9.002 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.252 -0.447 -7.907 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.855 0.012 -5.237 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -6.262 3.987 -5.709 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.035 2.036 -4.091 1.00 0.00 H new ATOM 195 N THR A 16 -2.193 3.336 -8.027 1.00 0.00 N ATOM 196 CA THR A 16 -2.019 4.704 -8.497 1.00 0.00 C ATOM 197 C THR A 16 -0.700 5.290 -8.009 1.00 0.00 C ATOM 198 O THR A 16 -0.520 5.530 -6.815 1.00 0.00 O ATOM 199 CB THR A 16 -3.174 5.610 -8.029 1.00 0.00 C ATOM 200 OG1 THR A 16 -4.428 5.067 -8.459 1.00 0.00 O ATOM 201 CG2 THR A 16 -3.013 7.020 -8.577 1.00 0.00 C ATOM 0 H THR A 16 -2.048 3.213 -7.025 1.00 0.00 H new ATOM 0 HA THR A 16 -2.015 4.665 -9.586 1.00 0.00 H new ATOM 0 HB THR A 16 -3.152 5.655 -6.940 1.00 0.00 H new ATOM 0 HG1 THR A 16 -4.631 4.262 -7.939 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.840 7.641 -8.233 1.00 0.00 H new ATOM 0 HG22 THR A 16 -2.072 7.442 -8.225 1.00 0.00 H new ATOM 0 HG23 THR A 16 -3.011 6.989 -9.667 1.00 0.00 H new ATOM 209 N ASP A 17 0.221 5.520 -8.939 1.00 0.00 N ATOM 210 CA ASP A 17 1.524 6.080 -8.603 1.00 0.00 C ATOM 211 C ASP A 17 1.379 7.483 -8.021 1.00 0.00 C ATOM 212 O ASP A 17 0.632 8.309 -8.545 1.00 0.00 O ATOM 213 CB ASP A 17 2.421 6.118 -9.841 1.00 0.00 C ATOM 214 CG ASP A 17 2.009 7.198 -10.822 1.00 0.00 C ATOM 215 OD1 ASP A 17 0.791 7.367 -11.041 1.00 0.00 O ATOM 216 OD2 ASP A 17 2.904 7.875 -11.370 1.00 0.00 O ATOM 0 H ASP A 17 0.089 5.327 -9.932 1.00 0.00 H new ATOM 0 HA ASP A 17 1.984 5.440 -7.850 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.453 6.286 -9.533 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.390 5.149 -10.338 1.00 0.00 H new ATOM 221 N PHE A 18 2.098 7.744 -6.934 1.00 0.00 N ATOM 222 CA PHE A 18 2.048 9.047 -6.280 1.00 0.00 C ATOM 223 C PHE A 18 3.429 9.456 -5.778 1.00 0.00 C ATOM 224 O PHE A 18 4.025 8.779 -4.939 1.00 0.00 O ATOM 225 CB PHE A 18 1.057 9.017 -5.114 1.00 0.00 C ATOM 226 CG PHE A 18 1.199 10.183 -4.177 1.00 0.00 C ATOM 227 CD1 PHE A 18 2.168 10.179 -3.187 1.00 0.00 C ATOM 228 CD2 PHE A 18 0.363 11.283 -4.288 1.00 0.00 C ATOM 229 CE1 PHE A 18 2.299 11.250 -2.324 1.00 0.00 C ATOM 230 CE2 PHE A 18 0.491 12.357 -3.428 1.00 0.00 C ATOM 231 CZ PHE A 18 1.461 12.341 -2.445 1.00 0.00 C ATOM 0 H PHE A 18 2.722 7.071 -6.488 1.00 0.00 H new ATOM 0 HA PHE A 18 1.715 9.782 -7.013 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.042 9.001 -5.511 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.195 8.092 -4.554 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.828 9.330 -3.089 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.397 11.301 -5.055 1.00 0.00 H new ATOM 0 HE1 PHE A 18 3.057 11.234 -1.555 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.167 13.208 -3.524 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.564 13.180 -1.772 1.00 0.00 H new ATOM 241 N THR A 19 3.934 10.571 -6.298 1.00 0.00 N ATOM 242 CA THR A 19 5.246 11.072 -5.905 1.00 0.00 C ATOM 243 C THR A 19 5.129 12.402 -5.170 1.00 0.00 C ATOM 244 O THR A 19 4.794 13.433 -5.754 1.00 0.00 O ATOM 245 CB THR A 19 6.167 11.251 -7.126 1.00 0.00 C ATOM 246 OG1 THR A 19 6.263 10.021 -7.853 1.00 0.00 O ATOM 247 CG2 THR A 19 7.555 11.702 -6.695 1.00 0.00 C ATOM 0 H THR A 19 3.454 11.144 -6.992 1.00 0.00 H new ATOM 0 HA THR A 19 5.682 10.329 -5.237 1.00 0.00 H new ATOM 0 HB THR A 19 5.736 12.019 -7.769 1.00 0.00 H new ATOM 0 HG1 THR A 19 6.849 10.144 -8.629 1.00 0.00 H new ATOM 0 HG21 THR A 19 8.188 11.822 -7.574 1.00 0.00 H new ATOM 0 HG22 THR A 19 7.481 12.654 -6.169 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.991 10.954 -6.033 1.00 0.00 H new ATOM 255 N PRO A 20 5.411 12.382 -3.859 1.00 0.00 N ATOM 256 CA PRO A 20 5.346 13.580 -3.017 1.00 0.00 C ATOM 257 C PRO A 20 6.454 14.577 -3.340 1.00 0.00 C ATOM 258 O PRO A 20 7.162 14.431 -4.336 1.00 0.00 O ATOM 259 CB PRO A 20 5.521 13.027 -1.600 1.00 0.00 C ATOM 260 CG PRO A 20 6.271 11.753 -1.781 1.00 0.00 C ATOM 261 CD PRO A 20 5.817 11.188 -3.099 1.00 0.00 C ATOM 0 HA PRO A 20 4.417 14.131 -3.163 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.071 13.724 -0.968 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.557 12.855 -1.120 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.346 11.930 -1.782 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.063 11.059 -0.967 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.618 10.645 -3.601 1.00 0.00 H new ATOM 0 HD3 PRO A 20 4.989 10.490 -2.974 1.00 0.00 H new ATOM 269 N SER A 21 6.597 15.590 -2.492 1.00 0.00 N ATOM 270 CA SER A 21 7.617 16.614 -2.690 1.00 0.00 C ATOM 271 C SER A 21 9.006 16.065 -2.377 1.00 0.00 C ATOM 272 O SER A 21 9.160 15.028 -1.732 1.00 0.00 O ATOM 273 CB SER A 21 7.327 17.830 -1.808 1.00 0.00 C ATOM 274 OG SER A 21 6.545 17.469 -0.683 1.00 0.00 O ATOM 0 H SER A 21 6.020 15.724 -1.662 1.00 0.00 H new ATOM 0 HA SER A 21 7.593 16.918 -3.736 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.265 18.274 -1.475 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.804 18.589 -2.390 1.00 0.00 H new ATOM 0 HG SER A 21 6.873 17.943 0.109 1.00 0.00 H new ATOM 280 N PRO A 22 10.042 16.776 -2.845 1.00 0.00 N ATOM 281 CA PRO A 22 11.437 16.381 -2.628 1.00 0.00 C ATOM 282 C PRO A 22 11.863 16.534 -1.172 1.00 0.00 C ATOM 283 O PRO A 22 12.407 15.607 -0.573 1.00 0.00 O ATOM 284 CB PRO A 22 12.222 17.346 -3.520 1.00 0.00 C ATOM 285 CG PRO A 22 11.343 18.541 -3.651 1.00 0.00 C ATOM 286 CD PRO A 22 9.931 18.022 -3.622 1.00 0.00 C ATOM 0 HA PRO A 22 11.604 15.330 -2.864 1.00 0.00 H new ATOM 0 HB2 PRO A 22 13.181 17.607 -3.073 1.00 0.00 H new ATOM 0 HB3 PRO A 22 12.434 16.902 -4.493 1.00 0.00 H new ATOM 0 HG2 PRO A 22 11.517 19.245 -2.837 1.00 0.00 H new ATOM 0 HG3 PRO A 22 11.544 19.073 -4.581 1.00 0.00 H new ATOM 0 HD2 PRO A 22 9.252 18.731 -3.149 1.00 0.00 H new ATOM 0 HD3 PRO A 22 9.550 17.837 -4.626 1.00 0.00 H new ATOM 294 N TYR A 23 11.611 17.711 -0.608 1.00 0.00 N ATOM 295 CA TYR A 23 11.971 17.986 0.778 1.00 0.00 C ATOM 296 C TYR A 23 11.194 17.084 1.732 1.00 0.00 C ATOM 297 O TYR A 23 11.614 16.853 2.866 1.00 0.00 O ATOM 298 CB TYR A 23 11.703 19.454 1.114 1.00 0.00 C ATOM 299 CG TYR A 23 10.524 20.040 0.371 1.00 0.00 C ATOM 300 CD1 TYR A 23 10.688 20.631 -0.876 1.00 0.00 C ATOM 301 CD2 TYR A 23 9.246 20.004 0.915 1.00 0.00 C ATOM 302 CE1 TYR A 23 9.614 21.168 -1.559 1.00 0.00 C ATOM 303 CE2 TYR A 23 8.166 20.537 0.238 1.00 0.00 C ATOM 304 CZ TYR A 23 8.355 21.119 -0.998 1.00 0.00 C ATOM 305 OH TYR A 23 7.282 21.652 -1.674 1.00 0.00 O ATOM 0 H TYR A 23 11.159 18.489 -1.089 1.00 0.00 H new ATOM 0 HA TYR A 23 13.035 17.781 0.899 1.00 0.00 H new ATOM 0 HB2 TYR A 23 11.529 19.547 2.186 1.00 0.00 H new ATOM 0 HB3 TYR A 23 12.594 20.039 0.884 1.00 0.00 H new ATOM 0 HD1 TYR A 23 11.672 20.671 -1.319 1.00 0.00 H new ATOM 0 HD2 TYR A 23 9.094 19.552 1.884 1.00 0.00 H new ATOM 0 HE1 TYR A 23 9.759 21.624 -2.527 1.00 0.00 H new ATOM 0 HE2 TYR A 23 7.179 20.498 0.674 1.00 0.00 H new ATOM 0 HH TYR A 23 6.468 21.534 -1.141 1.00 0.00 H new ATOM 315 N ASP A 24 10.060 16.576 1.263 1.00 0.00 N ATOM 316 CA ASP A 24 9.223 15.698 2.073 1.00 0.00 C ATOM 317 C ASP A 24 9.708 14.254 1.985 1.00 0.00 C ATOM 318 O ASP A 24 9.546 13.594 0.958 1.00 0.00 O ATOM 319 CB ASP A 24 7.765 15.787 1.620 1.00 0.00 C ATOM 320 CG ASP A 24 6.983 16.833 2.391 1.00 0.00 C ATOM 321 OD1 ASP A 24 7.159 16.915 3.624 1.00 0.00 O ATOM 322 OD2 ASP A 24 6.195 17.569 1.760 1.00 0.00 O ATOM 0 H ASP A 24 9.699 16.757 0.326 1.00 0.00 H new ATOM 0 HA ASP A 24 9.293 16.025 3.111 1.00 0.00 H new ATOM 0 HB2 ASP A 24 7.732 16.023 0.556 1.00 0.00 H new ATOM 0 HB3 ASP A 24 7.288 14.815 1.746 1.00 0.00 H new ATOM 327 N THR A 25 10.305 13.769 3.069 1.00 0.00 N ATOM 328 CA THR A 25 10.816 12.404 3.115 1.00 0.00 C ATOM 329 C THR A 25 9.817 11.465 3.781 1.00 0.00 C ATOM 330 O THR A 25 9.757 10.279 3.460 1.00 0.00 O ATOM 331 CB THR A 25 12.156 12.331 3.871 1.00 0.00 C ATOM 332 OG1 THR A 25 12.610 10.974 3.933 1.00 0.00 O ATOM 333 CG2 THR A 25 12.014 12.889 5.279 1.00 0.00 C ATOM 0 H THR A 25 10.447 14.301 3.927 1.00 0.00 H new ATOM 0 HA THR A 25 10.972 12.090 2.083 1.00 0.00 H new ATOM 0 HB THR A 25 12.886 12.933 3.331 1.00 0.00 H new ATOM 0 HG1 THR A 25 13.463 10.936 4.414 1.00 0.00 H new ATOM 0 HG21 THR A 25 12.973 12.827 5.793 1.00 0.00 H new ATOM 0 HG22 THR A 25 11.697 13.931 5.227 1.00 0.00 H new ATOM 0 HG23 THR A 25 11.270 12.310 5.827 1.00 0.00 H new ATOM 341 N ASP A 26 9.035 12.004 4.710 1.00 0.00 N ATOM 342 CA ASP A 26 8.037 11.214 5.421 1.00 0.00 C ATOM 343 C ASP A 26 7.172 10.424 4.444 1.00 0.00 C ATOM 344 O ASP A 26 7.091 9.198 4.523 1.00 0.00 O ATOM 345 CB ASP A 26 7.156 12.121 6.282 1.00 0.00 C ATOM 346 CG ASP A 26 7.940 13.249 6.923 1.00 0.00 C ATOM 347 OD1 ASP A 26 8.467 14.102 6.179 1.00 0.00 O ATOM 348 OD2 ASP A 26 8.026 13.280 8.169 1.00 0.00 O ATOM 0 H ASP A 26 9.073 12.985 4.988 1.00 0.00 H new ATOM 0 HA ASP A 26 8.561 10.509 6.067 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.360 12.540 5.667 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.678 11.526 7.060 1.00 0.00 H new ATOM 353 N SER A 27 6.528 11.134 3.524 1.00 0.00 N ATOM 354 CA SER A 27 5.665 10.500 2.534 1.00 0.00 C ATOM 355 C SER A 27 6.477 9.611 1.596 1.00 0.00 C ATOM 356 O SER A 27 7.286 10.098 0.806 1.00 0.00 O ATOM 357 CB SER A 27 4.914 11.560 1.727 1.00 0.00 C ATOM 358 OG SER A 27 4.010 12.280 2.547 1.00 0.00 O ATOM 0 H SER A 27 6.587 12.149 3.443 1.00 0.00 H new ATOM 0 HA SER A 27 4.943 9.878 3.063 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.627 12.249 1.274 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.370 11.083 0.912 1.00 0.00 H new ATOM 0 HG SER A 27 3.544 12.953 2.008 1.00 0.00 H new ATOM 364 N LEU A 28 6.254 8.305 1.689 1.00 0.00 N ATOM 365 CA LEU A 28 6.964 7.346 0.850 1.00 0.00 C ATOM 366 C LEU A 28 6.533 7.475 -0.608 1.00 0.00 C ATOM 367 O LEU A 28 5.406 7.876 -0.901 1.00 0.00 O ATOM 368 CB LEU A 28 6.711 5.920 1.344 1.00 0.00 C ATOM 369 CG LEU A 28 6.994 5.663 2.824 1.00 0.00 C ATOM 370 CD1 LEU A 28 6.464 4.299 3.240 1.00 0.00 C ATOM 371 CD2 LEU A 28 8.485 5.767 3.108 1.00 0.00 C ATOM 0 H LEU A 28 5.587 7.886 2.337 1.00 0.00 H new ATOM 0 HA LEU A 28 8.030 7.563 0.916 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.670 5.667 1.144 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.323 5.238 0.754 1.00 0.00 H new ATOM 0 HG LEU A 28 6.479 6.424 3.410 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.675 4.134 4.297 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.387 4.261 3.074 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.950 3.524 2.648 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.668 5.581 4.166 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.021 5.029 2.512 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.836 6.766 2.849 1.00 0.00 H new ATOM 383 N LYS A 29 7.436 7.130 -1.519 1.00 0.00 N ATOM 384 CA LYS A 29 7.150 7.203 -2.947 1.00 0.00 C ATOM 385 C LYS A 29 6.327 6.001 -3.399 1.00 0.00 C ATOM 386 O LYS A 29 6.724 4.853 -3.198 1.00 0.00 O ATOM 387 CB LYS A 29 8.453 7.272 -3.746 1.00 0.00 C ATOM 388 CG LYS A 29 8.314 7.994 -5.075 1.00 0.00 C ATOM 389 CD LYS A 29 9.450 7.643 -6.022 1.00 0.00 C ATOM 390 CE LYS A 29 10.758 8.287 -5.585 1.00 0.00 C ATOM 391 NZ LYS A 29 10.938 9.638 -6.184 1.00 0.00 N ATOM 0 H LYS A 29 8.373 6.797 -1.294 1.00 0.00 H new ATOM 0 HA LYS A 29 6.570 8.108 -3.130 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.211 7.776 -3.146 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.812 6.259 -3.928 1.00 0.00 H new ATOM 0 HG2 LYS A 29 7.361 7.731 -5.535 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.300 9.071 -4.905 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.571 6.560 -6.061 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.200 7.973 -7.030 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.779 8.366 -4.498 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.592 7.648 -5.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 11.840 10.043 -5.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.944 9.560 -7.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.156 10.256 -5.888 1.00 0.00 H new ATOM 405 N LEU A 30 5.180 6.273 -4.012 1.00 0.00 N ATOM 406 CA LEU A 30 4.301 5.213 -4.494 1.00 0.00 C ATOM 407 C LEU A 30 4.321 5.141 -6.018 1.00 0.00 C ATOM 408 O LEU A 30 4.375 6.166 -6.698 1.00 0.00 O ATOM 409 CB LEU A 30 2.872 5.445 -4.002 1.00 0.00 C ATOM 410 CG LEU A 30 2.711 5.693 -2.501 1.00 0.00 C ATOM 411 CD1 LEU A 30 1.290 6.133 -2.182 1.00 0.00 C ATOM 412 CD2 LEU A 30 3.074 4.443 -1.712 1.00 0.00 C ATOM 0 H LEU A 30 4.837 7.218 -4.187 1.00 0.00 H new ATOM 0 HA LEU A 30 4.665 4.265 -4.098 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.459 6.300 -4.538 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.270 4.578 -4.273 1.00 0.00 H new ATOM 0 HG LEU A 30 3.391 6.493 -2.209 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.194 6.305 -1.110 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.065 7.055 -2.719 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.591 5.355 -2.489 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.954 4.638 -0.646 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.419 3.623 -2.007 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.110 4.172 -1.917 1.00 0.00 H new ATOM 424 N LYS A 31 4.274 3.924 -6.548 1.00 0.00 N ATOM 425 CA LYS A 31 4.282 3.717 -7.992 1.00 0.00 C ATOM 426 C LYS A 31 3.452 2.494 -8.371 1.00 0.00 C ATOM 427 O LYS A 31 3.251 1.591 -7.558 1.00 0.00 O ATOM 428 CB LYS A 31 5.718 3.548 -8.495 1.00 0.00 C ATOM 429 CG LYS A 31 6.563 4.802 -8.355 1.00 0.00 C ATOM 430 CD LYS A 31 7.572 4.923 -9.484 1.00 0.00 C ATOM 431 CE LYS A 31 8.629 5.973 -9.177 1.00 0.00 C ATOM 432 NZ LYS A 31 8.156 7.348 -9.502 1.00 0.00 N ATOM 0 H LYS A 31 4.230 3.065 -5.999 1.00 0.00 H new ATOM 0 HA LYS A 31 3.839 4.595 -8.463 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.194 2.736 -7.945 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.694 3.251 -9.544 1.00 0.00 H new ATOM 0 HG2 LYS A 31 5.916 5.679 -8.349 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.086 4.785 -7.399 1.00 0.00 H new ATOM 0 HD2 LYS A 31 8.053 3.959 -9.649 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.056 5.184 -10.408 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.897 5.921 -8.122 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.533 5.756 -9.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.905 8.034 -9.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.924 7.405 -10.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.308 7.565 -8.940 1.00 0.00 H new ATOM 446 N LYS A 32 2.974 2.471 -9.610 1.00 0.00 N ATOM 447 CA LYS A 32 2.168 1.359 -10.099 1.00 0.00 C ATOM 448 C LYS A 32 2.950 0.051 -10.036 1.00 0.00 C ATOM 449 O LYS A 32 3.895 -0.155 -10.796 1.00 0.00 O ATOM 450 CB LYS A 32 1.713 1.625 -11.536 1.00 0.00 C ATOM 451 CG LYS A 32 0.438 0.892 -11.915 1.00 0.00 C ATOM 452 CD LYS A 32 -0.080 1.340 -13.271 1.00 0.00 C ATOM 453 CE LYS A 32 -1.371 0.624 -13.639 1.00 0.00 C ATOM 454 NZ LYS A 32 -2.522 1.102 -12.823 1.00 0.00 N ATOM 0 H LYS A 32 3.131 3.211 -10.295 1.00 0.00 H new ATOM 0 HA LYS A 32 1.291 1.269 -9.458 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.559 2.696 -11.667 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.509 1.331 -12.221 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.626 -0.182 -11.933 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.324 1.070 -11.156 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.250 2.417 -13.259 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.675 1.145 -14.033 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.585 0.781 -14.696 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.245 -0.449 -13.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.035 0.285 -12.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.172 1.694 -12.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.163 1.661 -13.421 1.00 0.00 H new ATOM 468 N GLY A 33 2.549 -0.830 -9.125 1.00 0.00 N ATOM 469 CA GLY A 33 3.223 -2.107 -8.981 1.00 0.00 C ATOM 470 C GLY A 33 4.250 -2.099 -7.865 1.00 0.00 C ATOM 471 O GLY A 33 5.361 -2.603 -8.031 1.00 0.00 O ATOM 0 H GLY A 33 1.769 -0.682 -8.484 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.484 -2.884 -8.785 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.714 -2.363 -9.920 1.00 0.00 H new ATOM 475 N ASP A 34 3.879 -1.524 -6.727 1.00 0.00 N ATOM 476 CA ASP A 34 4.776 -1.451 -5.579 1.00 0.00 C ATOM 477 C ASP A 34 4.101 -2.001 -4.326 1.00 0.00 C ATOM 478 O ASP A 34 3.057 -1.503 -3.903 1.00 0.00 O ATOM 479 CB ASP A 34 5.220 -0.007 -5.343 1.00 0.00 C ATOM 480 CG ASP A 34 5.957 0.574 -6.533 1.00 0.00 C ATOM 481 OD1 ASP A 34 5.482 0.387 -7.673 1.00 0.00 O ATOM 482 OD2 ASP A 34 7.008 1.215 -6.325 1.00 0.00 O ATOM 0 H ASP A 34 2.963 -1.101 -6.574 1.00 0.00 H new ATOM 0 HA ASP A 34 5.653 -2.061 -5.795 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.347 0.608 -5.125 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.865 0.033 -4.465 1.00 0.00 H new ATOM 487 N ILE A 35 4.703 -3.029 -3.738 1.00 0.00 N ATOM 488 CA ILE A 35 4.159 -3.645 -2.534 1.00 0.00 C ATOM 489 C ILE A 35 4.644 -2.924 -1.281 1.00 0.00 C ATOM 490 O ILE A 35 5.814 -2.551 -1.181 1.00 0.00 O ATOM 491 CB ILE A 35 4.547 -5.133 -2.439 1.00 0.00 C ATOM 492 CG1 ILE A 35 4.050 -5.891 -3.672 1.00 0.00 C ATOM 493 CG2 ILE A 35 3.980 -5.748 -1.169 1.00 0.00 C ATOM 494 CD1 ILE A 35 2.558 -5.775 -3.893 1.00 0.00 C ATOM 0 H ILE A 35 5.567 -3.453 -4.075 1.00 0.00 H new ATOM 0 HA ILE A 35 3.074 -3.564 -2.600 1.00 0.00 H new ATOM 0 HB ILE A 35 5.634 -5.209 -2.402 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.570 -5.515 -4.553 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.313 -6.944 -3.572 1.00 0.00 H new ATOM 0 HG21 ILE A 35 4.263 -6.799 -1.116 1.00 0.00 H new ATOM 0 HG22 ILE A 35 4.377 -5.222 -0.301 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.893 -5.664 -1.178 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.277 -6.337 -4.784 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.030 -6.178 -3.029 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.290 -4.727 -4.026 1.00 0.00 H new ATOM 506 N ILE A 36 3.739 -2.733 -0.328 1.00 0.00 N ATOM 507 CA ILE A 36 4.076 -2.059 0.920 1.00 0.00 C ATOM 508 C ILE A 36 3.681 -2.906 2.126 1.00 0.00 C ATOM 509 O ILE A 36 2.572 -3.436 2.189 1.00 0.00 O ATOM 510 CB ILE A 36 3.385 -0.687 1.024 1.00 0.00 C ATOM 511 CG1 ILE A 36 3.859 0.233 -0.103 1.00 0.00 C ATOM 512 CG2 ILE A 36 3.660 -0.056 2.380 1.00 0.00 C ATOM 513 CD1 ILE A 36 2.892 1.353 -0.416 1.00 0.00 C ATOM 0 H ILE A 36 2.767 -3.035 -0.396 1.00 0.00 H new ATOM 0 HA ILE A 36 5.156 -1.914 0.918 1.00 0.00 H new ATOM 0 HB ILE A 36 2.309 -0.830 0.924 1.00 0.00 H new ATOM 0 HG12 ILE A 36 4.823 0.662 0.170 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.018 -0.361 -1.003 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.165 0.913 2.437 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.279 -0.706 3.168 1.00 0.00 H new ATOM 0 HG23 ILE A 36 4.734 0.077 2.508 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.293 1.965 -1.224 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.934 0.932 -0.721 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.751 1.971 0.471 1.00 0.00 H new ATOM 525 N ASP A 37 4.596 -3.028 3.081 1.00 0.00 N ATOM 526 CA ASP A 37 4.344 -3.808 4.287 1.00 0.00 C ATOM 527 C ASP A 37 3.568 -2.988 5.312 1.00 0.00 C ATOM 528 O ASP A 37 4.133 -2.130 5.991 1.00 0.00 O ATOM 529 CB ASP A 37 5.662 -4.291 4.894 1.00 0.00 C ATOM 530 CG ASP A 37 6.091 -5.639 4.350 1.00 0.00 C ATOM 531 OD1 ASP A 37 6.464 -5.708 3.160 1.00 0.00 O ATOM 532 OD2 ASP A 37 6.053 -6.626 5.114 1.00 0.00 O ATOM 0 H ASP A 37 5.519 -2.597 3.043 1.00 0.00 H new ATOM 0 HA ASP A 37 3.743 -4.674 4.010 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.442 -3.557 4.693 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.557 -4.356 5.977 1.00 0.00 H new ATOM 537 N ILE A 38 2.270 -3.256 5.418 1.00 0.00 N ATOM 538 CA ILE A 38 1.418 -2.542 6.360 1.00 0.00 C ATOM 539 C ILE A 38 1.816 -2.845 7.800 1.00 0.00 C ATOM 540 O ILE A 38 1.605 -3.953 8.293 1.00 0.00 O ATOM 541 CB ILE A 38 -0.066 -2.905 6.163 1.00 0.00 C ATOM 542 CG1 ILE A 38 -0.490 -2.641 4.716 1.00 0.00 C ATOM 543 CG2 ILE A 38 -0.937 -2.115 7.128 1.00 0.00 C ATOM 544 CD1 ILE A 38 -1.881 -3.142 4.394 1.00 0.00 C ATOM 0 H ILE A 38 1.786 -3.962 4.863 1.00 0.00 H new ATOM 0 HA ILE A 38 1.553 -1.478 6.164 1.00 0.00 H new ATOM 0 HB ILE A 38 -0.196 -3.967 6.372 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.444 -1.569 4.522 1.00 0.00 H new ATOM 0 HG13 ILE A 38 0.224 -3.117 4.044 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.983 -2.382 6.977 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -0.648 -2.347 8.153 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.805 -1.048 6.947 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -2.115 -2.921 3.353 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.926 -4.219 4.556 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -2.605 -2.647 5.041 1.00 0.00 H new ATOM 556 N ILE A 39 2.391 -1.852 8.470 1.00 0.00 N ATOM 557 CA ILE A 39 2.817 -2.011 9.855 1.00 0.00 C ATOM 558 C ILE A 39 1.730 -1.550 10.820 1.00 0.00 C ATOM 559 O ILE A 39 1.467 -2.200 11.832 1.00 0.00 O ATOM 560 CB ILE A 39 4.110 -1.225 10.141 1.00 0.00 C ATOM 561 CG1 ILE A 39 5.252 -1.742 9.264 1.00 0.00 C ATOM 562 CG2 ILE A 39 4.477 -1.328 11.614 1.00 0.00 C ATOM 563 CD1 ILE A 39 6.478 -0.856 9.284 1.00 0.00 C ATOM 0 H ILE A 39 2.573 -0.929 8.076 1.00 0.00 H new ATOM 0 HA ILE A 39 3.008 -3.073 10.007 1.00 0.00 H new ATOM 0 HB ILE A 39 3.940 -0.175 9.901 1.00 0.00 H new ATOM 0 HG12 ILE A 39 5.531 -2.742 9.597 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.898 -1.835 8.237 1.00 0.00 H new ATOM 0 HG21 ILE A 39 5.393 -0.768 11.801 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.670 -0.916 12.220 1.00 0.00 H new ATOM 0 HG23 ILE A 39 4.632 -2.374 11.878 1.00 0.00 H new ATOM 0 HD11 ILE A 39 7.247 -1.284 8.640 1.00 0.00 H new ATOM 0 HD12 ILE A 39 6.214 0.138 8.923 1.00 0.00 H new ATOM 0 HD13 ILE A 39 6.858 -0.783 10.303 1.00 0.00 H new ATOM 575 N SER A 40 1.100 -0.424 10.499 1.00 0.00 N ATOM 576 CA SER A 40 0.042 0.126 11.339 1.00 0.00 C ATOM 577 C SER A 40 -1.045 0.774 10.488 1.00 0.00 C ATOM 578 O SER A 40 -0.775 1.679 9.697 1.00 0.00 O ATOM 579 CB SER A 40 0.620 1.151 12.317 1.00 0.00 C ATOM 580 OG SER A 40 -0.348 1.545 13.273 1.00 0.00 O ATOM 0 H SER A 40 1.304 0.125 9.664 1.00 0.00 H new ATOM 0 HA SER A 40 -0.403 -0.693 11.904 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.486 0.726 12.825 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.970 2.025 11.768 1.00 0.00 H new ATOM 0 HG SER A 40 0.046 2.199 13.887 1.00 0.00 H new ATOM 586 N LYS A 41 -2.277 0.304 10.655 1.00 0.00 N ATOM 587 CA LYS A 41 -3.408 0.837 9.904 1.00 0.00 C ATOM 588 C LYS A 41 -4.535 1.255 10.843 1.00 0.00 C ATOM 589 O LYS A 41 -5.295 0.427 11.346 1.00 0.00 O ATOM 590 CB LYS A 41 -3.920 -0.204 8.906 1.00 0.00 C ATOM 591 CG LYS A 41 -4.281 -1.534 9.546 1.00 0.00 C ATOM 592 CD LYS A 41 -4.520 -2.609 8.500 1.00 0.00 C ATOM 593 CE LYS A 41 -5.958 -2.595 8.005 1.00 0.00 C ATOM 594 NZ LYS A 41 -6.909 -3.065 9.051 1.00 0.00 N ATOM 0 H LYS A 41 -2.518 -0.445 11.304 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.068 1.717 9.358 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -4.797 0.194 8.396 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -3.158 -0.371 8.145 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.479 -1.847 10.214 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -5.176 -1.414 10.157 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.843 -2.457 7.659 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -4.289 -3.587 8.922 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.227 -1.584 7.698 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -6.045 -3.230 7.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.798 -3.364 8.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -6.492 -3.869 9.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -7.101 -2.291 9.719 1.00 0.00 H new ATOM 608 N PRO A 42 -4.650 2.569 11.083 1.00 0.00 N ATOM 609 CA PRO A 42 -5.683 3.127 11.961 1.00 0.00 C ATOM 610 C PRO A 42 -7.079 3.016 11.356 1.00 0.00 C ATOM 611 O PRO A 42 -7.248 2.680 10.183 1.00 0.00 O ATOM 612 CB PRO A 42 -5.276 4.595 12.101 1.00 0.00 C ATOM 613 CG PRO A 42 -4.491 4.890 10.869 1.00 0.00 C ATOM 614 CD PRO A 42 -3.779 3.613 10.517 1.00 0.00 C ATOM 0 HA PRO A 42 -5.741 2.595 12.911 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -6.150 5.242 12.178 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -4.679 4.756 12.999 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -5.144 5.209 10.057 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -3.780 5.698 11.043 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -3.665 3.500 9.439 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -2.779 3.579 10.948 1.00 0.00 H new ATOM 622 N PRO A 43 -8.103 3.307 12.171 1.00 0.00 N ATOM 623 CA PRO A 43 -9.502 3.248 11.737 1.00 0.00 C ATOM 624 C PRO A 43 -9.849 4.355 10.747 1.00 0.00 C ATOM 625 O PRO A 43 -10.442 4.100 9.699 1.00 0.00 O ATOM 626 CB PRO A 43 -10.285 3.431 13.039 1.00 0.00 C ATOM 627 CG PRO A 43 -9.360 4.178 13.936 1.00 0.00 C ATOM 628 CD PRO A 43 -7.975 3.715 13.580 1.00 0.00 C ATOM 0 HA PRO A 43 -9.728 2.318 11.215 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -11.208 3.986 12.871 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -10.565 2.470 13.471 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -9.461 5.254 13.792 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -9.583 3.974 14.983 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.241 4.512 13.703 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -7.654 2.886 14.211 1.00 0.00 H new ATOM 636 N MET A 44 -9.474 5.584 11.086 1.00 0.00 N ATOM 637 CA MET A 44 -9.744 6.730 10.225 1.00 0.00 C ATOM 638 C MET A 44 -8.545 7.672 10.181 1.00 0.00 C ATOM 639 O MET A 44 -8.105 8.180 11.211 1.00 0.00 O ATOM 640 CB MET A 44 -10.982 7.483 10.716 1.00 0.00 C ATOM 641 CG MET A 44 -11.679 8.282 9.627 1.00 0.00 C ATOM 642 SD MET A 44 -12.703 7.252 8.558 1.00 0.00 S ATOM 643 CE MET A 44 -11.669 7.145 7.100 1.00 0.00 C ATOM 0 H MET A 44 -8.983 5.812 11.950 1.00 0.00 H new ATOM 0 HA MET A 44 -9.929 6.360 9.217 1.00 0.00 H new ATOM 0 HB2 MET A 44 -11.688 6.768 11.139 1.00 0.00 H new ATOM 0 HB3 MET A 44 -10.691 8.158 11.521 1.00 0.00 H new ATOM 0 HG2 MET A 44 -12.299 9.051 10.087 1.00 0.00 H new ATOM 0 HG3 MET A 44 -10.931 8.795 9.023 1.00 0.00 H new ATOM 0 HE1 MET A 44 -12.296 7.019 6.218 1.00 0.00 H new ATOM 0 HE2 MET A 44 -11.083 8.059 7.002 1.00 0.00 H new ATOM 0 HE3 MET A 44 -10.997 6.292 7.192 1.00 0.00 H new ATOM 653 N GLY A 45 -8.021 7.901 8.981 1.00 0.00 N ATOM 654 CA GLY A 45 -6.878 8.781 8.826 1.00 0.00 C ATOM 655 C GLY A 45 -5.865 8.246 7.834 1.00 0.00 C ATOM 656 O GLY A 45 -6.231 7.703 6.791 1.00 0.00 O ATOM 0 H GLY A 45 -8.368 7.493 8.113 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -7.221 9.762 8.497 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -6.396 8.919 9.794 1.00 0.00 H new ATOM 660 N THR A 46 -4.584 8.399 8.157 1.00 0.00 N ATOM 661 CA THR A 46 -3.514 7.930 7.285 1.00 0.00 C ATOM 662 C THR A 46 -3.013 6.558 7.720 1.00 0.00 C ATOM 663 O THR A 46 -3.250 6.129 8.849 1.00 0.00 O ATOM 664 CB THR A 46 -2.330 8.915 7.269 1.00 0.00 C ATOM 665 OG1 THR A 46 -2.814 10.262 7.215 1.00 0.00 O ATOM 666 CG2 THR A 46 -1.421 8.649 6.079 1.00 0.00 C ATOM 0 H THR A 46 -4.263 8.844 9.017 1.00 0.00 H new ATOM 0 HA THR A 46 -3.932 7.860 6.281 1.00 0.00 H new ATOM 0 HB THR A 46 -1.755 8.773 8.184 1.00 0.00 H new ATOM 0 HG1 THR A 46 -2.055 10.882 7.207 1.00 0.00 H new ATOM 0 HG21 THR A 46 -0.592 9.357 6.089 1.00 0.00 H new ATOM 0 HG22 THR A 46 -1.031 7.633 6.139 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.987 8.766 5.155 1.00 0.00 H new ATOM 674 N TRP A 47 -2.319 5.874 6.818 1.00 0.00 N ATOM 675 CA TRP A 47 -1.783 4.549 7.109 1.00 0.00 C ATOM 676 C TRP A 47 -0.266 4.594 7.250 1.00 0.00 C ATOM 677 O TRP A 47 0.372 5.578 6.877 1.00 0.00 O ATOM 678 CB TRP A 47 -2.176 3.564 6.008 1.00 0.00 C ATOM 679 CG TRP A 47 -3.525 2.945 6.217 1.00 0.00 C ATOM 680 CD1 TRP A 47 -4.562 3.465 6.938 1.00 0.00 C ATOM 681 CD2 TRP A 47 -3.981 1.689 5.703 1.00 0.00 C ATOM 682 NE1 TRP A 47 -5.636 2.608 6.902 1.00 0.00 N ATOM 683 CE2 TRP A 47 -5.305 1.512 6.151 1.00 0.00 C ATOM 684 CE3 TRP A 47 -3.401 0.698 4.907 1.00 0.00 C ATOM 685 CZ2 TRP A 47 -6.055 0.384 5.828 1.00 0.00 C ATOM 686 CZ3 TRP A 47 -4.147 -0.421 4.588 1.00 0.00 C ATOM 687 CH2 TRP A 47 -5.462 -0.571 5.047 1.00 0.00 C ATOM 0 H TRP A 47 -2.114 6.215 5.879 1.00 0.00 H new ATOM 0 HA TRP A 47 -2.207 4.213 8.055 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -2.166 4.080 5.048 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.427 2.774 5.953 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -4.541 4.410 7.460 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -6.534 2.763 7.360 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -2.388 0.804 4.547 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -7.069 0.267 6.181 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -3.708 -1.194 3.974 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -6.019 -1.457 4.780 1.00 0.00 H new ATOM 698 N MET A 48 0.306 3.523 7.791 1.00 0.00 N ATOM 699 CA MET A 48 1.750 3.442 7.979 1.00 0.00 C ATOM 700 C MET A 48 2.287 2.101 7.489 1.00 0.00 C ATOM 701 O MET A 48 1.724 1.049 7.788 1.00 0.00 O ATOM 702 CB MET A 48 2.106 3.639 9.454 1.00 0.00 C ATOM 703 CG MET A 48 3.524 4.137 9.676 1.00 0.00 C ATOM 704 SD MET A 48 3.632 5.937 9.701 1.00 0.00 S ATOM 705 CE MET A 48 4.876 6.184 10.966 1.00 0.00 C ATOM 0 H MET A 48 -0.208 2.700 8.107 1.00 0.00 H new ATOM 0 HA MET A 48 2.213 4.235 7.392 1.00 0.00 H new ATOM 0 HB2 MET A 48 1.407 4.349 9.896 1.00 0.00 H new ATOM 0 HB3 MET A 48 1.975 2.693 9.980 1.00 0.00 H new ATOM 0 HG2 MET A 48 3.900 3.741 10.619 1.00 0.00 H new ATOM 0 HG3 MET A 48 4.169 3.749 8.887 1.00 0.00 H new ATOM 0 HE1 MET A 48 5.054 7.251 11.098 1.00 0.00 H new ATOM 0 HE2 MET A 48 4.529 5.755 11.906 1.00 0.00 H new ATOM 0 HE3 MET A 48 5.803 5.696 10.665 1.00 0.00 H new ATOM 715 N GLY A 49 3.382 2.146 6.735 1.00 0.00 N ATOM 716 CA GLY A 49 3.976 0.928 6.216 1.00 0.00 C ATOM 717 C GLY A 49 5.444 1.098 5.879 1.00 0.00 C ATOM 718 O GLY A 49 5.902 2.208 5.608 1.00 0.00 O ATOM 0 H GLY A 49 3.868 3.004 6.475 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.865 0.131 6.951 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.435 0.615 5.323 1.00 0.00 H new ATOM 722 N LEU A 50 6.184 -0.005 5.896 1.00 0.00 N ATOM 723 CA LEU A 50 7.610 0.026 5.591 1.00 0.00 C ATOM 724 C LEU A 50 7.869 -0.408 4.152 1.00 0.00 C ATOM 725 O LEU A 50 7.639 -1.562 3.789 1.00 0.00 O ATOM 726 CB LEU A 50 8.378 -0.881 6.555 1.00 0.00 C ATOM 727 CG LEU A 50 9.877 -1.026 6.291 1.00 0.00 C ATOM 728 CD1 LEU A 50 10.631 0.184 6.818 1.00 0.00 C ATOM 729 CD2 LEU A 50 10.408 -2.305 6.921 1.00 0.00 C ATOM 0 H LEU A 50 5.820 -0.932 6.118 1.00 0.00 H new ATOM 0 HA LEU A 50 7.959 1.052 5.710 1.00 0.00 H new ATOM 0 HB2 LEU A 50 8.243 -0.499 7.567 1.00 0.00 H new ATOM 0 HB3 LEU A 50 7.927 -1.873 6.526 1.00 0.00 H new ATOM 0 HG LEU A 50 10.033 -1.084 5.214 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.696 0.063 6.621 1.00 0.00 H new ATOM 0 HD12 LEU A 50 10.270 1.083 6.319 1.00 0.00 H new ATOM 0 HD13 LEU A 50 10.468 0.275 7.892 1.00 0.00 H new ATOM 0 HD21 LEU A 50 11.476 -2.392 6.723 1.00 0.00 H new ATOM 0 HD22 LEU A 50 10.239 -2.277 7.998 1.00 0.00 H new ATOM 0 HD23 LEU A 50 9.889 -3.163 6.494 1.00 0.00 H new ATOM 741 N LEU A 51 8.351 0.524 3.337 1.00 0.00 N ATOM 742 CA LEU A 51 8.644 0.238 1.937 1.00 0.00 C ATOM 743 C LEU A 51 9.982 0.844 1.525 1.00 0.00 C ATOM 744 O LEU A 51 10.281 1.992 1.853 1.00 0.00 O ATOM 745 CB LEU A 51 7.528 0.779 1.041 1.00 0.00 C ATOM 746 CG LEU A 51 7.840 0.844 -0.455 1.00 0.00 C ATOM 747 CD1 LEU A 51 7.669 -0.525 -1.095 1.00 0.00 C ATOM 748 CD2 LEU A 51 6.951 1.870 -1.141 1.00 0.00 C ATOM 0 H LEU A 51 8.547 1.484 3.621 1.00 0.00 H new ATOM 0 HA LEU A 51 8.705 -0.844 1.818 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.644 0.157 1.181 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.270 1.782 1.382 1.00 0.00 H new ATOM 0 HG LEU A 51 8.878 1.153 -0.577 1.00 0.00 H new ATOM 0 HD11 LEU A 51 7.895 -0.460 -2.159 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.348 -1.235 -0.623 1.00 0.00 H new ATOM 0 HD13 LEU A 51 6.641 -0.863 -0.962 1.00 0.00 H new ATOM 0 HD21 LEU A 51 7.187 1.903 -2.205 1.00 0.00 H new ATOM 0 HD22 LEU A 51 5.905 1.591 -1.010 1.00 0.00 H new ATOM 0 HD23 LEU A 51 7.123 2.852 -0.701 1.00 0.00 H new ATOM 760 N ASN A 52 10.781 0.066 0.803 1.00 0.00 N ATOM 761 CA ASN A 52 12.087 0.527 0.345 1.00 0.00 C ATOM 762 C ASN A 52 12.969 0.923 1.526 1.00 0.00 C ATOM 763 O ASN A 52 13.597 1.981 1.516 1.00 0.00 O ATOM 764 CB ASN A 52 11.926 1.714 -0.607 1.00 0.00 C ATOM 765 CG ASN A 52 11.790 1.280 -2.054 1.00 0.00 C ATOM 766 OD1 ASN A 52 12.540 1.728 -2.921 1.00 0.00 O ATOM 767 ND2 ASN A 52 10.829 0.403 -2.320 1.00 0.00 N ATOM 0 H ASN A 52 10.548 -0.886 0.522 1.00 0.00 H new ATOM 0 HA ASN A 52 12.569 -0.294 -0.186 1.00 0.00 H new ATOM 0 HB2 ASN A 52 11.047 2.290 -0.319 1.00 0.00 H new ATOM 0 HB3 ASN A 52 12.787 2.375 -0.508 1.00 0.00 H new ATOM 0 HD21 ASN A 52 10.689 0.074 -3.275 1.00 0.00 H new ATOM 0 HD22 ASN A 52 10.231 0.059 -1.569 1.00 0.00 H new ATOM 774 N ASN A 53 13.010 0.066 2.541 1.00 0.00 N ATOM 775 CA ASN A 53 13.814 0.327 3.729 1.00 0.00 C ATOM 776 C ASN A 53 13.458 1.677 4.342 1.00 0.00 C ATOM 777 O ASN A 53 14.310 2.354 4.918 1.00 0.00 O ATOM 778 CB ASN A 53 15.304 0.289 3.380 1.00 0.00 C ATOM 779 CG ASN A 53 15.674 -0.929 2.556 1.00 0.00 C ATOM 780 OD1 ASN A 53 15.914 -0.828 1.353 1.00 0.00 O ATOM 781 ND2 ASN A 53 15.721 -2.088 3.202 1.00 0.00 N ATOM 0 H ASN A 53 12.496 -0.815 2.564 1.00 0.00 H new ATOM 0 HA ASN A 53 13.599 -0.451 4.461 1.00 0.00 H new ATOM 0 HB2 ASN A 53 15.568 1.191 2.829 1.00 0.00 H new ATOM 0 HB3 ASN A 53 15.890 0.294 4.299 1.00 0.00 H new ATOM 0 HD21 ASN A 53 15.964 -2.942 2.700 1.00 0.00 H new ATOM 0 HD22 ASN A 53 15.514 -2.124 4.200 1.00 0.00 H new ATOM 788 N LYS A 54 12.193 2.064 4.214 1.00 0.00 N ATOM 789 CA LYS A 54 11.722 3.332 4.757 1.00 0.00 C ATOM 790 C LYS A 54 10.249 3.245 5.143 1.00 0.00 C ATOM 791 O LYS A 54 9.408 2.842 4.339 1.00 0.00 O ATOM 792 CB LYS A 54 11.926 4.454 3.736 1.00 0.00 C ATOM 793 CG LYS A 54 11.473 5.817 4.232 1.00 0.00 C ATOM 794 CD LYS A 54 12.597 6.555 4.939 1.00 0.00 C ATOM 795 CE LYS A 54 13.564 7.183 3.947 1.00 0.00 C ATOM 796 NZ LYS A 54 14.743 7.787 4.627 1.00 0.00 N ATOM 0 H LYS A 54 11.475 1.517 3.738 1.00 0.00 H new ATOM 0 HA LYS A 54 12.302 3.553 5.653 1.00 0.00 H new ATOM 0 HB2 LYS A 54 12.982 4.505 3.471 1.00 0.00 H new ATOM 0 HB3 LYS A 54 11.381 4.208 2.825 1.00 0.00 H new ATOM 0 HG2 LYS A 54 11.119 6.412 3.390 1.00 0.00 H new ATOM 0 HG3 LYS A 54 10.631 5.696 4.913 1.00 0.00 H new ATOM 0 HD2 LYS A 54 12.177 7.330 5.580 1.00 0.00 H new ATOM 0 HD3 LYS A 54 13.137 5.864 5.586 1.00 0.00 H new ATOM 0 HE2 LYS A 54 13.902 6.425 3.240 1.00 0.00 H new ATOM 0 HE3 LYS A 54 13.046 7.949 3.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 15.378 8.204 3.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 14.423 8.528 5.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 15.253 7.051 5.157 1.00 0.00 H new ATOM 810 N VAL A 55 9.942 3.625 6.380 1.00 0.00 N ATOM 811 CA VAL A 55 8.570 3.592 6.872 1.00 0.00 C ATOM 812 C VAL A 55 8.027 5.001 7.079 1.00 0.00 C ATOM 813 O VAL A 55 8.679 5.846 7.692 1.00 0.00 O ATOM 814 CB VAL A 55 8.468 2.814 8.197 1.00 0.00 C ATOM 815 CG1 VAL A 55 9.457 3.361 9.215 1.00 0.00 C ATOM 816 CG2 VAL A 55 7.047 2.869 8.738 1.00 0.00 C ATOM 0 H VAL A 55 10.625 3.959 7.059 1.00 0.00 H new ATOM 0 HA VAL A 55 7.974 3.084 6.114 1.00 0.00 H new ATOM 0 HB VAL A 55 8.720 1.771 8.007 1.00 0.00 H new ATOM 0 HG11 VAL A 55 9.370 2.799 10.145 1.00 0.00 H new ATOM 0 HG12 VAL A 55 10.471 3.265 8.826 1.00 0.00 H new ATOM 0 HG13 VAL A 55 9.240 4.412 9.405 1.00 0.00 H new ATOM 0 HG21 VAL A 55 6.993 2.314 9.675 1.00 0.00 H new ATOM 0 HG22 VAL A 55 6.765 3.907 8.914 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.364 2.425 8.013 1.00 0.00 H new ATOM 826 N GLY A 56 6.826 5.248 6.565 1.00 0.00 N ATOM 827 CA GLY A 56 6.214 6.557 6.704 1.00 0.00 C ATOM 828 C GLY A 56 4.701 6.500 6.631 1.00 0.00 C ATOM 829 O GLY A 56 4.093 5.478 6.951 1.00 0.00 O ATOM 0 H GLY A 56 6.266 4.565 6.055 1.00 0.00 H new ATOM 0 HA2 GLY A 56 6.513 6.995 7.656 1.00 0.00 H new ATOM 0 HA3 GLY A 56 6.588 7.215 5.919 1.00 0.00 H new ATOM 833 N THR A 57 4.089 7.602 6.208 1.00 0.00 N ATOM 834 CA THR A 57 2.637 7.675 6.097 1.00 0.00 C ATOM 835 C THR A 57 2.194 7.610 4.639 1.00 0.00 C ATOM 836 O THR A 57 2.860 8.145 3.753 1.00 0.00 O ATOM 837 CB THR A 57 2.089 8.967 6.731 1.00 0.00 C ATOM 838 OG1 THR A 57 2.551 10.107 5.997 1.00 0.00 O ATOM 839 CG2 THR A 57 2.524 9.084 8.184 1.00 0.00 C ATOM 0 H THR A 57 4.576 8.456 5.937 1.00 0.00 H new ATOM 0 HA THR A 57 2.235 6.817 6.635 1.00 0.00 H new ATOM 0 HB THR A 57 1.000 8.929 6.696 1.00 0.00 H new ATOM 0 HG1 THR A 57 2.197 10.924 6.405 1.00 0.00 H new ATOM 0 HG21 THR A 57 2.125 10.004 8.610 1.00 0.00 H new ATOM 0 HG22 THR A 57 2.147 8.230 8.747 1.00 0.00 H new ATOM 0 HG23 THR A 57 3.613 9.102 8.238 1.00 0.00 H new ATOM 847 N PHE A 58 1.066 6.951 4.398 1.00 0.00 N ATOM 848 CA PHE A 58 0.533 6.816 3.047 1.00 0.00 C ATOM 849 C PHE A 58 -0.963 6.521 3.079 1.00 0.00 C ATOM 850 O PHE A 58 -1.473 5.942 4.038 1.00 0.00 O ATOM 851 CB PHE A 58 1.268 5.705 2.295 1.00 0.00 C ATOM 852 CG PHE A 58 0.837 4.323 2.696 1.00 0.00 C ATOM 853 CD1 PHE A 58 1.306 3.748 3.867 1.00 0.00 C ATOM 854 CD2 PHE A 58 -0.038 3.599 1.903 1.00 0.00 C ATOM 855 CE1 PHE A 58 0.910 2.477 4.239 1.00 0.00 C ATOM 856 CE2 PHE A 58 -0.438 2.328 2.270 1.00 0.00 C ATOM 857 CZ PHE A 58 0.038 1.766 3.439 1.00 0.00 C ATOM 0 H PHE A 58 0.503 6.502 5.120 1.00 0.00 H new ATOM 0 HA PHE A 58 0.687 7.761 2.526 1.00 0.00 H new ATOM 0 HB2 PHE A 58 1.104 5.832 1.225 1.00 0.00 H new ATOM 0 HB3 PHE A 58 2.339 5.807 2.468 1.00 0.00 H new ATOM 0 HD1 PHE A 58 1.989 4.300 4.496 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.412 4.033 0.987 1.00 0.00 H new ATOM 0 HE1 PHE A 58 1.282 2.041 5.154 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -1.122 1.775 1.644 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.272 0.772 3.726 1.00 0.00 H new ATOM 867 N LYS A 59 -1.662 6.923 2.023 1.00 0.00 N ATOM 868 CA LYS A 59 -3.100 6.702 1.928 1.00 0.00 C ATOM 869 C LYS A 59 -3.403 5.284 1.455 1.00 0.00 C ATOM 870 O LYS A 59 -2.638 4.698 0.689 1.00 0.00 O ATOM 871 CB LYS A 59 -3.730 7.715 0.969 1.00 0.00 C ATOM 872 CG LYS A 59 -3.693 9.144 1.484 1.00 0.00 C ATOM 873 CD LYS A 59 -4.864 9.957 0.958 1.00 0.00 C ATOM 874 CE LYS A 59 -6.079 9.836 1.864 1.00 0.00 C ATOM 875 NZ LYS A 59 -7.294 10.435 1.246 1.00 0.00 N ATOM 0 H LYS A 59 -1.256 7.404 1.220 1.00 0.00 H new ATOM 0 HA LYS A 59 -3.529 6.835 2.921 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -3.210 7.669 0.012 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.766 7.431 0.783 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -3.712 9.140 2.574 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -2.757 9.616 1.184 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -4.573 11.004 0.876 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -5.122 9.618 -0.045 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -6.264 8.785 2.084 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -5.874 10.329 2.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -7.650 11.202 1.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -7.054 10.817 0.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -8.028 9.705 1.145 1.00 0.00 H new ATOM 889 N PHE A 60 -4.523 4.737 1.916 1.00 0.00 N ATOM 890 CA PHE A 60 -4.926 3.387 1.540 1.00 0.00 C ATOM 891 C PHE A 60 -5.663 3.392 0.204 1.00 0.00 C ATOM 892 O PHE A 60 -5.539 2.458 -0.589 1.00 0.00 O ATOM 893 CB PHE A 60 -5.817 2.777 2.624 1.00 0.00 C ATOM 894 CG PHE A 60 -6.837 3.735 3.171 1.00 0.00 C ATOM 895 CD1 PHE A 60 -6.521 4.578 4.224 1.00 0.00 C ATOM 896 CD2 PHE A 60 -8.112 3.793 2.630 1.00 0.00 C ATOM 897 CE1 PHE A 60 -7.459 5.459 4.729 1.00 0.00 C ATOM 898 CE2 PHE A 60 -9.053 4.672 3.131 1.00 0.00 C ATOM 899 CZ PHE A 60 -8.726 5.507 4.181 1.00 0.00 C ATOM 0 H PHE A 60 -5.168 5.208 2.551 1.00 0.00 H new ATOM 0 HA PHE A 60 -4.026 2.782 1.436 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -6.330 1.907 2.214 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -5.190 2.421 3.441 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -5.531 4.547 4.655 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -8.373 3.144 1.807 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -7.201 6.109 5.552 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -10.043 4.706 2.702 1.00 0.00 H new ATOM 0 HZ PHE A 60 -9.459 6.196 4.573 1.00 0.00 H new ATOM 909 N ILE A 61 -6.431 4.450 -0.038 1.00 0.00 N ATOM 910 CA ILE A 61 -7.187 4.577 -1.277 1.00 0.00 C ATOM 911 C ILE A 61 -6.289 4.377 -2.493 1.00 0.00 C ATOM 912 O ILE A 61 -6.751 3.967 -3.558 1.00 0.00 O ATOM 913 CB ILE A 61 -7.872 5.953 -1.380 1.00 0.00 C ATOM 914 CG1 ILE A 61 -6.830 7.072 -1.307 1.00 0.00 C ATOM 915 CG2 ILE A 61 -8.908 6.113 -0.277 1.00 0.00 C ATOM 916 CD1 ILE A 61 -7.411 8.453 -1.519 1.00 0.00 C ATOM 0 H ILE A 61 -6.545 5.231 0.608 1.00 0.00 H new ATOM 0 HA ILE A 61 -7.951 3.800 -1.261 1.00 0.00 H new ATOM 0 HB ILE A 61 -8.381 6.018 -2.342 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -6.340 7.038 -0.334 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -6.061 6.891 -2.058 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -9.383 7.090 -0.363 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -9.663 5.333 -0.371 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -8.421 6.031 0.695 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -6.616 9.196 -1.454 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -7.876 8.505 -2.503 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -8.160 8.654 -0.753 1.00 0.00 H new ATOM 928 N TYR A 62 -5.003 4.666 -2.325 1.00 0.00 N ATOM 929 CA TYR A 62 -4.039 4.518 -3.409 1.00 0.00 C ATOM 930 C TYR A 62 -3.649 3.055 -3.595 1.00 0.00 C ATOM 931 O TYR A 62 -3.281 2.632 -4.691 1.00 0.00 O ATOM 932 CB TYR A 62 -2.792 5.358 -3.129 1.00 0.00 C ATOM 933 CG TYR A 62 -2.937 6.809 -3.530 1.00 0.00 C ATOM 934 CD1 TYR A 62 -3.666 7.696 -2.748 1.00 0.00 C ATOM 935 CD2 TYR A 62 -2.346 7.292 -4.691 1.00 0.00 C ATOM 936 CE1 TYR A 62 -3.801 9.023 -3.111 1.00 0.00 C ATOM 937 CE2 TYR A 62 -2.475 8.616 -5.060 1.00 0.00 C ATOM 938 CZ TYR A 62 -3.204 9.478 -4.267 1.00 0.00 C ATOM 939 OH TYR A 62 -3.336 10.798 -4.633 1.00 0.00 O ATOM 0 H TYR A 62 -4.604 5.004 -1.449 1.00 0.00 H new ATOM 0 HA TYR A 62 -4.507 4.870 -4.328 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -2.560 5.305 -2.065 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -1.945 4.925 -3.662 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -4.135 7.343 -1.841 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -1.776 6.620 -5.315 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -4.371 9.700 -2.492 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -2.008 8.975 -5.965 1.00 0.00 H new ATOM 0 HH TYR A 62 -2.854 10.955 -5.472 1.00 0.00 H new ATOM 949 N VAL A 63 -3.734 2.285 -2.515 1.00 0.00 N ATOM 950 CA VAL A 63 -3.392 0.868 -2.557 1.00 0.00 C ATOM 951 C VAL A 63 -4.627 -0.002 -2.355 1.00 0.00 C ATOM 952 O VAL A 63 -5.725 0.505 -2.126 1.00 0.00 O ATOM 953 CB VAL A 63 -2.345 0.511 -1.485 1.00 0.00 C ATOM 954 CG1 VAL A 63 -1.070 1.313 -1.695 1.00 0.00 C ATOM 955 CG2 VAL A 63 -2.909 0.746 -0.092 1.00 0.00 C ATOM 0 H VAL A 63 -4.037 2.619 -1.600 1.00 0.00 H new ATOM 0 HA VAL A 63 -2.972 0.673 -3.544 1.00 0.00 H new ATOM 0 HB VAL A 63 -2.099 -0.547 -1.580 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -0.342 1.047 -0.928 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -0.658 1.090 -2.679 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -1.295 2.378 -1.628 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -2.156 0.489 0.653 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -3.184 1.795 0.017 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -3.791 0.123 0.053 1.00 0.00 H new ATOM 965 N ASP A 64 -4.440 -1.314 -2.442 1.00 0.00 N ATOM 966 CA ASP A 64 -5.540 -2.256 -2.267 1.00 0.00 C ATOM 967 C ASP A 64 -5.124 -3.415 -1.366 1.00 0.00 C ATOM 968 O ASP A 64 -4.179 -4.144 -1.670 1.00 0.00 O ATOM 969 CB ASP A 64 -6.004 -2.789 -3.623 1.00 0.00 C ATOM 970 CG ASP A 64 -6.858 -4.035 -3.495 1.00 0.00 C ATOM 971 OD1 ASP A 64 -7.667 -4.104 -2.546 1.00 0.00 O ATOM 972 OD2 ASP A 64 -6.717 -4.942 -4.342 1.00 0.00 O ATOM 0 H ASP A 64 -3.538 -1.750 -2.633 1.00 0.00 H new ATOM 0 HA ASP A 64 -6.366 -1.728 -1.791 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -6.572 -2.015 -4.139 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -5.133 -3.011 -4.240 1.00 0.00 H new ATOM 977 N VAL A 65 -5.836 -3.580 -0.256 1.00 0.00 N ATOM 978 CA VAL A 65 -5.541 -4.650 0.690 1.00 0.00 C ATOM 979 C VAL A 65 -5.848 -6.016 0.086 1.00 0.00 C ATOM 980 O VAL A 65 -6.995 -6.318 -0.243 1.00 0.00 O ATOM 981 CB VAL A 65 -6.346 -4.485 1.993 1.00 0.00 C ATOM 982 CG1 VAL A 65 -6.079 -5.648 2.936 1.00 0.00 C ATOM 983 CG2 VAL A 65 -6.012 -3.159 2.660 1.00 0.00 C ATOM 0 H VAL A 65 -6.621 -2.986 0.011 1.00 0.00 H new ATOM 0 HA VAL A 65 -4.477 -4.587 0.919 1.00 0.00 H new ATOM 0 HB VAL A 65 -7.408 -4.485 1.747 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -6.656 -5.514 3.851 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -6.372 -6.581 2.455 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -5.017 -5.683 3.179 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -6.589 -3.058 3.579 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -4.948 -3.128 2.895 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -6.259 -2.340 1.985 1.00 0.00 H new ATOM 993 N LEU A 66 -4.814 -6.839 -0.056 1.00 0.00 N ATOM 994 CA LEU A 66 -4.972 -8.175 -0.619 1.00 0.00 C ATOM 995 C LEU A 66 -5.033 -9.227 0.483 1.00 0.00 C ATOM 996 O LEU A 66 -4.636 -8.974 1.620 1.00 0.00 O ATOM 997 CB LEU A 66 -3.818 -8.487 -1.574 1.00 0.00 C ATOM 998 CG LEU A 66 -3.455 -7.385 -2.570 1.00 0.00 C ATOM 999 CD1 LEU A 66 -2.118 -7.682 -3.231 1.00 0.00 C ATOM 1000 CD2 LEU A 66 -4.547 -7.231 -3.618 1.00 0.00 C ATOM 0 H LEU A 66 -3.858 -6.604 0.211 1.00 0.00 H new ATOM 0 HA LEU A 66 -5.911 -8.200 -1.172 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -2.934 -8.718 -0.980 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -4.070 -9.387 -2.135 1.00 0.00 H new ATOM 0 HG LEU A 66 -3.367 -6.445 -2.025 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -1.876 -6.887 -3.936 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.340 -7.740 -2.469 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -2.178 -8.632 -3.762 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -4.271 -6.442 -4.318 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -4.668 -8.170 -4.158 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -5.486 -6.970 -3.130 1.00 0.00 H new