USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=16 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= -6.24! C(o=-5!,f=-9.8!) USER MOD Set 1.2: A 16 THR OG1 : rot 74:sc= 1.26 USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 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+ 174:sc= 0 (180deg=-0.00907) USER MOD Single : A 32 LYS NZ :NH3+ -163:sc= -0.0161 (180deg=-0.162) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -115:sc= -0.041 (180deg=-0.954) USER MOD Single : A 44 MET CE :methyl 164:sc= -0.0567 (180deg=-0.415) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl -163:sc= -0.208 (180deg=-0.879) USER MOD Single : A 52 ASN : amide:sc= -0.0432 K(o=-0.043,f=-1.5!) USER MOD Single : A 53 ASN : amide:sc=-0.00394 K(o=-0.0039,f=-0.94) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N PHE A 8 3.825 -9.127 9.983 1.00 0.00 N ATOM 67 CA PHE A 8 3.152 -7.930 9.493 1.00 0.00 C ATOM 68 C PHE A 8 1.637 -8.101 9.538 1.00 0.00 C ATOM 69 O PHE A 8 1.130 -9.219 9.644 1.00 0.00 O ATOM 70 CB PHE A 8 3.599 -7.618 8.063 1.00 0.00 C ATOM 71 CG PHE A 8 5.039 -7.203 7.962 1.00 0.00 C ATOM 72 CD1 PHE A 8 5.400 -5.871 8.087 1.00 0.00 C ATOM 73 CD2 PHE A 8 6.032 -8.144 7.742 1.00 0.00 C ATOM 74 CE1 PHE A 8 6.724 -5.485 7.995 1.00 0.00 C ATOM 75 CE2 PHE A 8 7.357 -7.765 7.650 1.00 0.00 C ATOM 76 CZ PHE A 8 7.704 -6.434 7.775 1.00 0.00 C ATOM 0 HA PHE A 8 3.425 -7.098 10.142 1.00 0.00 H new ATOM 0 HB2 PHE A 8 3.438 -8.498 7.440 1.00 0.00 H new ATOM 0 HB3 PHE A 8 2.971 -6.823 7.660 1.00 0.00 H new ATOM 0 HD1 PHE A 8 4.638 -5.125 8.258 1.00 0.00 H new ATOM 0 HD2 PHE A 8 5.767 -9.186 7.641 1.00 0.00 H new ATOM 0 HE1 PHE A 8 6.992 -4.444 8.095 1.00 0.00 H new ATOM 0 HE2 PHE A 8 8.121 -8.509 7.480 1.00 0.00 H new ATOM 0 HZ PHE A 8 8.739 -6.136 7.701 1.00 0.00 H new ATOM 86 N CYS A 9 0.919 -6.986 9.458 1.00 0.00 N ATOM 87 CA CYS A 9 -0.539 -7.011 9.491 1.00 0.00 C ATOM 88 C CYS A 9 -1.107 -7.404 8.131 1.00 0.00 C ATOM 89 O CYS A 9 -1.902 -8.337 8.025 1.00 0.00 O ATOM 90 CB CYS A 9 -1.084 -5.644 9.909 1.00 0.00 C ATOM 91 SG CYS A 9 -2.814 -5.669 10.433 1.00 0.00 S ATOM 0 H CYS A 9 1.323 -6.053 9.370 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.848 -7.757 10.223 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.474 -5.255 10.724 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.978 -4.952 9.074 1.00 0.00 H new ATOM 0 HG CYS A 9 -3.183 -4.469 10.769 1.00 0.00 H new ATOM 97 N GLY A 10 -0.695 -6.683 7.092 1.00 0.00 N ATOM 98 CA GLY A 10 -1.174 -6.970 5.753 1.00 0.00 C ATOM 99 C GLY A 10 -0.287 -6.371 4.679 1.00 0.00 C ATOM 100 O GLY A 10 0.800 -5.872 4.969 1.00 0.00 O ATOM 0 H GLY A 10 -0.038 -5.905 7.154 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.229 -8.050 5.614 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.187 -6.582 5.642 1.00 0.00 H new ATOM 104 N ARG A 11 -0.751 -6.422 3.435 1.00 0.00 N ATOM 105 CA ARG A 11 0.009 -5.883 2.313 1.00 0.00 C ATOM 106 C ARG A 11 -0.823 -4.872 1.529 1.00 0.00 C ATOM 107 O ARG A 11 -2.015 -4.704 1.783 1.00 0.00 O ATOM 108 CB ARG A 11 0.463 -7.013 1.388 1.00 0.00 C ATOM 109 CG ARG A 11 1.798 -7.625 1.783 1.00 0.00 C ATOM 110 CD ARG A 11 2.360 -8.499 0.674 1.00 0.00 C ATOM 111 NE ARG A 11 1.740 -9.821 0.651 1.00 0.00 N ATOM 112 CZ ARG A 11 2.313 -10.893 0.115 1.00 0.00 C ATOM 113 NH1 ARG A 11 3.514 -10.799 -0.440 1.00 0.00 N ATOM 114 NH2 ARG A 11 1.685 -12.062 0.133 1.00 0.00 N ATOM 0 H ARG A 11 -1.649 -6.831 3.178 1.00 0.00 H new ATOM 0 HA ARG A 11 0.887 -5.374 2.711 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.297 -7.794 1.382 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.535 -6.631 0.370 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.508 -6.832 2.018 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.673 -8.219 2.688 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.205 -8.009 -0.287 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.437 -8.606 0.807 1.00 0.00 H new ATOM 0 HE ARG A 11 0.816 -9.927 1.070 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.000 -9.902 -0.456 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.952 -11.624 -0.851 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.761 -12.138 0.559 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.126 -12.884 -0.279 1.00 0.00 H new ATOM 128 N ALA A 12 -0.184 -4.201 0.576 1.00 0.00 N ATOM 129 CA ALA A 12 -0.865 -3.208 -0.246 1.00 0.00 C ATOM 130 C ALA A 12 -0.260 -3.146 -1.645 1.00 0.00 C ATOM 131 O ALA A 12 0.958 -3.056 -1.801 1.00 0.00 O ATOM 132 CB ALA A 12 -0.804 -1.841 0.419 1.00 0.00 C ATOM 0 H ALA A 12 0.804 -4.327 0.354 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.909 -3.506 -0.343 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.316 -1.109 -0.206 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.289 -1.889 1.394 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.237 -1.544 0.546 1.00 0.00 H new ATOM 138 N ARG A 13 -1.118 -3.195 -2.658 1.00 0.00 N ATOM 139 CA ARG A 13 -0.668 -3.146 -4.044 1.00 0.00 C ATOM 140 C ARG A 13 -0.951 -1.779 -4.659 1.00 0.00 C ATOM 141 O ARG A 13 -2.101 -1.439 -4.940 1.00 0.00 O ATOM 142 CB ARG A 13 -1.354 -4.239 -4.865 1.00 0.00 C ATOM 143 CG ARG A 13 -0.719 -4.468 -6.226 1.00 0.00 C ATOM 144 CD ARG A 13 -1.370 -5.632 -6.956 1.00 0.00 C ATOM 145 NE ARG A 13 -0.871 -6.922 -6.485 1.00 0.00 N ATOM 146 CZ ARG A 13 -0.907 -8.033 -7.211 1.00 0.00 C ATOM 147 NH1 ARG A 13 -1.416 -8.013 -8.435 1.00 0.00 N ATOM 148 NH2 ARG A 13 -0.434 -9.168 -6.713 1.00 0.00 N ATOM 0 H ARG A 13 -2.129 -3.269 -2.545 1.00 0.00 H new ATOM 0 HA ARG A 13 0.409 -3.315 -4.056 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.332 -5.172 -4.302 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.402 -3.974 -5.003 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.809 -3.564 -6.828 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.346 -4.664 -6.103 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.450 -5.589 -6.817 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.182 -5.539 -8.026 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.473 -6.972 -5.547 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.781 -7.142 -8.821 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.442 -8.868 -8.990 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.042 -9.188 -5.771 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.462 -10.021 -7.272 1.00 0.00 H new ATOM 162 N VAL A 14 0.105 -0.998 -4.866 1.00 0.00 N ATOM 163 CA VAL A 14 -0.030 0.332 -5.449 1.00 0.00 C ATOM 164 C VAL A 14 -0.649 0.262 -6.841 1.00 0.00 C ATOM 165 O VAL A 14 -0.042 -0.263 -7.776 1.00 0.00 O ATOM 166 CB VAL A 14 1.331 1.045 -5.540 1.00 0.00 C ATOM 167 CG1 VAL A 14 1.172 2.422 -6.167 1.00 0.00 C ATOM 168 CG2 VAL A 14 1.971 1.149 -4.163 1.00 0.00 C ATOM 0 H VAL A 14 1.063 -1.263 -4.639 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.687 0.901 -4.791 1.00 0.00 H new ATOM 0 HB VAL A 14 1.988 0.455 -6.178 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.145 2.911 -6.223 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.759 2.319 -7.171 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.498 3.024 -5.557 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.932 1.656 -4.246 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.318 1.716 -3.500 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.122 0.149 -3.755 1.00 0.00 H new ATOM 178 N HIS A 15 -1.860 0.794 -6.972 1.00 0.00 N ATOM 179 CA HIS A 15 -2.561 0.793 -8.251 1.00 0.00 C ATOM 180 C HIS A 15 -2.368 2.121 -8.977 1.00 0.00 C ATOM 181 O HIS A 15 -2.450 2.188 -10.204 1.00 0.00 O ATOM 182 CB HIS A 15 -4.051 0.526 -8.039 1.00 0.00 C ATOM 183 CG HIS A 15 -4.684 1.432 -7.028 1.00 0.00 C ATOM 184 ND1 HIS A 15 -5.223 2.660 -7.350 1.00 0.00 N ATOM 185 CD2 HIS A 15 -4.864 1.281 -5.695 1.00 0.00 C ATOM 186 CE1 HIS A 15 -5.705 3.226 -6.258 1.00 0.00 C ATOM 187 NE2 HIS A 15 -5.500 2.410 -5.240 1.00 0.00 N ATOM 0 H HIS A 15 -2.376 1.231 -6.208 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.141 -0.002 -8.867 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.571 0.638 -8.991 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.185 -0.508 -7.722 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.564 0.431 -5.100 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -6.185 4.192 -6.206 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -5.770 2.589 -4.273 1.00 0.00 H new ATOM 195 N THR A 16 -2.111 3.177 -8.212 1.00 0.00 N ATOM 196 CA THR A 16 -1.908 4.503 -8.782 1.00 0.00 C ATOM 197 C THR A 16 -0.620 5.133 -8.263 1.00 0.00 C ATOM 198 O THR A 16 -0.489 5.408 -7.070 1.00 0.00 O ATOM 199 CB THR A 16 -3.089 5.438 -8.462 1.00 0.00 C ATOM 200 OG1 THR A 16 -4.303 4.894 -8.992 1.00 0.00 O ATOM 201 CG2 THR A 16 -2.854 6.825 -9.043 1.00 0.00 C ATOM 0 H THR A 16 -2.038 3.140 -7.195 1.00 0.00 H new ATOM 0 HA THR A 16 -1.837 4.376 -9.862 1.00 0.00 H new ATOM 0 HB THR A 16 -3.172 5.524 -7.379 1.00 0.00 H new ATOM 0 HG1 THR A 16 -4.589 4.135 -8.442 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.701 7.468 -8.804 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.945 7.249 -8.616 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.747 6.753 -10.125 1.00 0.00 H new ATOM 209 N ASP A 17 0.327 5.360 -9.166 1.00 0.00 N ATOM 210 CA ASP A 17 1.605 5.960 -8.800 1.00 0.00 C ATOM 211 C ASP A 17 1.407 7.377 -8.270 1.00 0.00 C ATOM 212 O ASP A 17 0.805 8.221 -8.934 1.00 0.00 O ATOM 213 CB ASP A 17 2.547 5.980 -10.004 1.00 0.00 C ATOM 214 CG ASP A 17 1.830 6.319 -11.296 1.00 0.00 C ATOM 215 OD1 ASP A 17 1.265 5.397 -11.921 1.00 0.00 O ATOM 216 OD2 ASP A 17 1.832 7.507 -11.681 1.00 0.00 O ATOM 0 H ASP A 17 0.234 5.138 -10.157 1.00 0.00 H new ATOM 0 HA ASP A 17 2.050 5.354 -8.011 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.339 6.708 -9.830 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.026 5.006 -10.103 1.00 0.00 H new ATOM 221 N PHE A 18 1.918 7.631 -7.070 1.00 0.00 N ATOM 222 CA PHE A 18 1.796 8.945 -6.449 1.00 0.00 C ATOM 223 C PHE A 18 3.156 9.454 -5.983 1.00 0.00 C ATOM 224 O PHE A 18 3.774 8.879 -5.086 1.00 0.00 O ATOM 225 CB PHE A 18 0.828 8.886 -5.266 1.00 0.00 C ATOM 226 CG PHE A 18 0.971 10.040 -4.316 1.00 0.00 C ATOM 227 CD1 PHE A 18 1.933 10.019 -3.319 1.00 0.00 C ATOM 228 CD2 PHE A 18 0.144 11.147 -4.420 1.00 0.00 C ATOM 229 CE1 PHE A 18 2.067 11.079 -2.443 1.00 0.00 C ATOM 230 CE2 PHE A 18 0.274 12.211 -3.547 1.00 0.00 C ATOM 231 CZ PHE A 18 1.237 12.177 -2.558 1.00 0.00 C ATOM 0 H PHE A 18 2.421 6.944 -6.508 1.00 0.00 H new ATOM 0 HA PHE A 18 1.405 9.637 -7.195 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -0.194 8.862 -5.644 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.989 7.956 -4.721 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.586 9.164 -3.226 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.611 11.179 -5.192 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.820 11.049 -1.669 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.377 13.068 -3.638 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.341 13.008 -1.876 1.00 0.00 H new ATOM 241 N THR A 19 3.619 10.538 -6.598 1.00 0.00 N ATOM 242 CA THR A 19 4.906 11.125 -6.249 1.00 0.00 C ATOM 243 C THR A 19 4.728 12.364 -5.379 1.00 0.00 C ATOM 244 O THR A 19 4.301 13.422 -5.843 1.00 0.00 O ATOM 245 CB THR A 19 5.710 11.506 -7.506 1.00 0.00 C ATOM 246 OG1 THR A 19 5.861 10.364 -8.356 1.00 0.00 O ATOM 247 CG2 THR A 19 7.081 12.048 -7.129 1.00 0.00 C ATOM 0 H THR A 19 3.121 11.027 -7.341 1.00 0.00 H new ATOM 0 HA THR A 19 5.457 10.368 -5.690 1.00 0.00 H new ATOM 0 HB THR A 19 5.163 12.285 -8.037 1.00 0.00 H new ATOM 0 HG1 THR A 19 6.372 10.615 -9.154 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.630 12.310 -8.033 1.00 0.00 H new ATOM 0 HG22 THR A 19 6.963 12.935 -6.506 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.633 11.288 -6.577 1.00 0.00 H new ATOM 255 N PRO A 20 5.062 12.234 -4.086 1.00 0.00 N ATOM 256 CA PRO A 20 4.948 13.335 -3.125 1.00 0.00 C ATOM 257 C PRO A 20 5.971 14.436 -3.380 1.00 0.00 C ATOM 258 O PRO A 20 6.855 14.292 -4.225 1.00 0.00 O ATOM 259 CB PRO A 20 5.215 12.658 -1.778 1.00 0.00 C ATOM 260 CG PRO A 20 6.043 11.465 -2.111 1.00 0.00 C ATOM 261 CD PRO A 20 5.578 11.003 -3.465 1.00 0.00 C ATOM 0 HA PRO A 20 3.979 13.830 -3.185 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.740 13.327 -1.096 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.285 12.370 -1.288 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.103 11.718 -2.128 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.914 10.680 -1.365 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.394 10.572 -4.045 1.00 0.00 H new ATOM 0 HD3 PRO A 20 4.805 10.239 -3.385 1.00 0.00 H new ATOM 269 N SER A 21 5.846 15.536 -2.644 1.00 0.00 N ATOM 270 CA SER A 21 6.758 16.664 -2.794 1.00 0.00 C ATOM 271 C SER A 21 8.153 16.305 -2.289 1.00 0.00 C ATOM 272 O SER A 21 8.328 15.427 -1.443 1.00 0.00 O ATOM 273 CB SER A 21 6.227 17.881 -2.035 1.00 0.00 C ATOM 274 OG SER A 21 5.173 18.506 -2.748 1.00 0.00 O ATOM 0 H SER A 21 5.122 15.670 -1.938 1.00 0.00 H new ATOM 0 HA SER A 21 6.825 16.907 -3.854 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.873 17.574 -1.051 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.035 18.595 -1.874 1.00 0.00 H new ATOM 0 HG SER A 21 4.849 19.280 -2.242 1.00 0.00 H new ATOM 280 N PRO A 22 9.170 17.000 -2.819 1.00 0.00 N ATOM 281 CA PRO A 22 10.567 16.773 -2.437 1.00 0.00 C ATOM 282 C PRO A 22 10.862 17.238 -1.015 1.00 0.00 C ATOM 283 O PRO A 22 11.887 16.879 -0.435 1.00 0.00 O ATOM 284 CB PRO A 22 11.351 17.614 -3.448 1.00 0.00 C ATOM 285 CG PRO A 22 10.403 18.683 -3.869 1.00 0.00 C ATOM 286 CD PRO A 22 9.035 18.060 -3.831 1.00 0.00 C ATOM 0 HA PRO A 22 10.827 15.714 -2.449 1.00 0.00 H new ATOM 0 HB2 PRO A 22 12.250 18.037 -2.999 1.00 0.00 H new ATOM 0 HB3 PRO A 22 11.672 17.013 -4.298 1.00 0.00 H new ATOM 0 HG2 PRO A 22 10.460 19.541 -3.199 1.00 0.00 H new ATOM 0 HG3 PRO A 22 10.640 19.043 -4.870 1.00 0.00 H new ATOM 0 HD2 PRO A 22 8.271 18.786 -3.553 1.00 0.00 H new ATOM 0 HD3 PRO A 22 8.751 17.654 -4.802 1.00 0.00 H new ATOM 294 N TYR A 23 9.959 18.037 -0.460 1.00 0.00 N ATOM 295 CA TYR A 23 10.123 18.553 0.894 1.00 0.00 C ATOM 296 C TYR A 23 9.489 17.614 1.916 1.00 0.00 C ATOM 297 O TYR A 23 10.026 17.407 3.004 1.00 0.00 O ATOM 298 CB TYR A 23 9.503 19.946 1.011 1.00 0.00 C ATOM 299 CG TYR A 23 10.324 21.031 0.353 1.00 0.00 C ATOM 300 CD1 TYR A 23 11.555 21.412 0.875 1.00 0.00 C ATOM 301 CD2 TYR A 23 9.870 21.677 -0.790 1.00 0.00 C ATOM 302 CE1 TYR A 23 12.308 22.404 0.277 1.00 0.00 C ATOM 303 CE2 TYR A 23 10.617 22.669 -1.395 1.00 0.00 C ATOM 304 CZ TYR A 23 11.835 23.029 -0.858 1.00 0.00 C ATOM 305 OH TYR A 23 12.582 24.017 -1.457 1.00 0.00 O ATOM 0 H TYR A 23 9.105 18.342 -0.927 1.00 0.00 H new ATOM 0 HA TYR A 23 11.191 18.620 1.102 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.510 19.931 0.563 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.373 20.189 2.066 1.00 0.00 H new ATOM 0 HD1 TYR A 23 11.929 20.924 1.763 1.00 0.00 H new ATOM 0 HD2 TYR A 23 8.916 21.399 -1.213 1.00 0.00 H new ATOM 0 HE1 TYR A 23 13.262 22.689 0.696 1.00 0.00 H new ATOM 0 HE2 TYR A 23 10.249 23.160 -2.284 1.00 0.00 H new ATOM 0 HH TYR A 23 12.107 24.353 -2.246 1.00 0.00 H new ATOM 315 N ASP A 24 8.342 17.048 1.556 1.00 0.00 N ATOM 316 CA ASP A 24 7.632 16.129 2.439 1.00 0.00 C ATOM 317 C ASP A 24 8.240 14.731 2.370 1.00 0.00 C ATOM 318 O ASP A 24 8.176 14.065 1.336 1.00 0.00 O ATOM 319 CB ASP A 24 6.150 16.074 2.068 1.00 0.00 C ATOM 320 CG ASP A 24 5.269 15.733 3.254 1.00 0.00 C ATOM 321 OD1 ASP A 24 5.544 14.716 3.924 1.00 0.00 O ATOM 322 OD2 ASP A 24 4.303 16.483 3.511 1.00 0.00 O ATOM 0 H ASP A 24 7.884 17.209 0.659 1.00 0.00 H new ATOM 0 HA ASP A 24 7.728 16.497 3.460 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.845 17.037 1.657 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.002 15.332 1.284 1.00 0.00 H new ATOM 327 N THR A 25 8.831 14.293 3.477 1.00 0.00 N ATOM 328 CA THR A 25 9.452 12.976 3.542 1.00 0.00 C ATOM 329 C THR A 25 8.491 11.943 4.119 1.00 0.00 C ATOM 330 O THR A 25 8.371 10.833 3.599 1.00 0.00 O ATOM 331 CB THR A 25 10.734 13.001 4.394 1.00 0.00 C ATOM 332 OG1 THR A 25 11.837 13.464 3.607 1.00 0.00 O ATOM 333 CG2 THR A 25 11.044 11.617 4.946 1.00 0.00 C ATOM 0 H THR A 25 8.893 14.831 4.341 1.00 0.00 H new ATOM 0 HA THR A 25 9.710 12.697 2.520 1.00 0.00 H new ATOM 0 HB THR A 25 10.574 13.681 5.230 1.00 0.00 H new ATOM 0 HG1 THR A 25 12.648 13.478 4.157 1.00 0.00 H new ATOM 0 HG21 THR A 25 11.954 11.659 5.545 1.00 0.00 H new ATOM 0 HG22 THR A 25 10.215 11.280 5.569 1.00 0.00 H new ATOM 0 HG23 THR A 25 11.185 10.919 4.121 1.00 0.00 H new ATOM 341 N ASP A 26 7.808 12.314 5.196 1.00 0.00 N ATOM 342 CA ASP A 26 6.855 11.420 5.843 1.00 0.00 C ATOM 343 C ASP A 26 6.105 10.585 4.810 1.00 0.00 C ATOM 344 O ASP A 26 6.010 9.364 4.935 1.00 0.00 O ATOM 345 CB ASP A 26 5.863 12.221 6.688 1.00 0.00 C ATOM 346 CG ASP A 26 6.547 13.265 7.549 1.00 0.00 C ATOM 347 OD1 ASP A 26 7.055 12.903 8.630 1.00 0.00 O ATOM 348 OD2 ASP A 26 6.574 14.445 7.140 1.00 0.00 O ATOM 0 H ASP A 26 7.897 13.228 5.640 1.00 0.00 H new ATOM 0 HA ASP A 26 7.412 10.746 6.494 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.143 12.710 6.032 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.301 11.540 7.326 1.00 0.00 H new ATOM 353 N SER A 27 5.573 11.252 3.791 1.00 0.00 N ATOM 354 CA SER A 27 4.827 10.572 2.739 1.00 0.00 C ATOM 355 C SER A 27 5.750 9.694 1.899 1.00 0.00 C ATOM 356 O SER A 27 6.684 10.185 1.263 1.00 0.00 O ATOM 357 CB SER A 27 4.122 11.593 1.844 1.00 0.00 C ATOM 358 OG SER A 27 2.913 12.039 2.433 1.00 0.00 O ATOM 0 H SER A 27 5.645 12.262 3.672 1.00 0.00 H new ATOM 0 HA SER A 27 4.079 9.935 3.211 1.00 0.00 H new ATOM 0 HB2 SER A 27 4.780 12.444 1.669 1.00 0.00 H new ATOM 0 HB3 SER A 27 3.913 11.146 0.872 1.00 0.00 H new ATOM 0 HG SER A 27 2.483 12.692 1.842 1.00 0.00 H new ATOM 364 N LEU A 28 5.481 8.394 1.900 1.00 0.00 N ATOM 365 CA LEU A 28 6.286 7.445 1.139 1.00 0.00 C ATOM 366 C LEU A 28 5.954 7.519 -0.348 1.00 0.00 C ATOM 367 O LEU A 28 4.837 7.871 -0.729 1.00 0.00 O ATOM 368 CB LEU A 28 6.058 6.023 1.654 1.00 0.00 C ATOM 369 CG LEU A 28 6.164 5.832 3.167 1.00 0.00 C ATOM 370 CD1 LEU A 28 5.339 4.635 3.614 1.00 0.00 C ATOM 371 CD2 LEU A 28 7.619 5.664 3.583 1.00 0.00 C ATOM 0 H LEU A 28 4.711 7.972 2.419 1.00 0.00 H new ATOM 0 HA LEU A 28 7.335 7.708 1.272 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.068 5.697 1.335 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.781 5.364 1.173 1.00 0.00 H new ATOM 0 HG LEU A 28 5.768 6.723 3.654 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.427 4.515 4.694 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.293 4.795 3.351 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.704 3.736 3.118 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.675 5.529 4.663 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.041 4.791 3.086 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.184 6.552 3.298 1.00 0.00 H new ATOM 383 N LYS A 29 6.929 7.183 -1.185 1.00 0.00 N ATOM 384 CA LYS A 29 6.741 7.207 -2.630 1.00 0.00 C ATOM 385 C LYS A 29 6.018 5.951 -3.106 1.00 0.00 C ATOM 386 O LYS A 29 6.498 4.834 -2.910 1.00 0.00 O ATOM 387 CB LYS A 29 8.091 7.330 -3.340 1.00 0.00 C ATOM 388 CG LYS A 29 7.974 7.565 -4.835 1.00 0.00 C ATOM 389 CD LYS A 29 9.235 8.194 -5.402 1.00 0.00 C ATOM 390 CE LYS A 29 9.286 9.689 -5.126 1.00 0.00 C ATOM 391 NZ LYS A 29 10.685 10.194 -5.063 1.00 0.00 N ATOM 0 H LYS A 29 7.859 6.890 -0.886 1.00 0.00 H new ATOM 0 HA LYS A 29 6.128 8.074 -2.876 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.652 8.151 -2.895 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.666 6.420 -3.168 1.00 0.00 H new ATOM 0 HG2 LYS A 29 7.781 6.618 -5.339 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.121 8.213 -5.036 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.110 7.713 -4.966 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.278 8.020 -6.477 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.743 10.221 -5.907 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.780 9.902 -4.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.677 11.217 -4.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.197 9.705 -4.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.160 10.014 -5.970 1.00 0.00 H new ATOM 405 N LEU A 30 4.862 6.141 -3.733 1.00 0.00 N ATOM 406 CA LEU A 30 4.073 5.023 -4.238 1.00 0.00 C ATOM 407 C LEU A 30 4.232 4.883 -5.749 1.00 0.00 C ATOM 408 O LEU A 30 4.004 5.832 -6.499 1.00 0.00 O ATOM 409 CB LEU A 30 2.597 5.213 -3.885 1.00 0.00 C ATOM 410 CG LEU A 30 2.297 5.584 -2.432 1.00 0.00 C ATOM 411 CD1 LEU A 30 0.819 5.894 -2.254 1.00 0.00 C ATOM 412 CD2 LEU A 30 2.724 4.462 -1.496 1.00 0.00 C ATOM 0 H LEU A 30 4.451 7.059 -3.904 1.00 0.00 H new ATOM 0 HA LEU A 30 4.438 4.111 -3.766 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.187 5.990 -4.530 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.066 4.291 -4.121 1.00 0.00 H new ATOM 0 HG LEU A 30 2.868 6.478 -2.181 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.625 6.156 -1.214 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.543 6.730 -2.896 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.229 5.019 -2.524 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.503 4.743 -0.466 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.181 3.551 -1.748 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.795 4.287 -1.603 1.00 0.00 H new ATOM 424 N LYS A 31 4.623 3.692 -6.189 1.00 0.00 N ATOM 425 CA LYS A 31 4.810 3.425 -7.611 1.00 0.00 C ATOM 426 C LYS A 31 3.928 2.267 -8.067 1.00 0.00 C ATOM 427 O LYS A 31 3.701 1.314 -7.321 1.00 0.00 O ATOM 428 CB LYS A 31 6.278 3.108 -7.902 1.00 0.00 C ATOM 429 CG LYS A 31 6.613 3.085 -9.384 1.00 0.00 C ATOM 430 CD LYS A 31 8.026 3.579 -9.644 1.00 0.00 C ATOM 431 CE LYS A 31 9.057 2.500 -9.349 1.00 0.00 C ATOM 432 NZ LYS A 31 9.124 1.484 -10.436 1.00 0.00 N ATOM 0 H LYS A 31 4.817 2.896 -5.582 1.00 0.00 H new ATOM 0 HA LYS A 31 4.521 4.318 -8.165 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.906 3.849 -7.408 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.525 2.140 -7.467 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.505 2.070 -9.767 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.903 3.708 -9.928 1.00 0.00 H new ATOM 0 HD2 LYS A 31 8.116 3.896 -10.683 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.226 4.454 -9.026 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.037 2.960 -9.221 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.810 2.009 -8.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.906 0.825 -10.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.228 0.957 -10.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.285 1.960 -11.347 1.00 0.00 H new ATOM 446 N LYS A 32 3.434 2.355 -9.297 1.00 0.00 N ATOM 447 CA LYS A 32 2.579 1.314 -9.855 1.00 0.00 C ATOM 448 C LYS A 32 3.250 -0.052 -9.756 1.00 0.00 C ATOM 449 O LYS A 32 4.226 -0.327 -10.453 1.00 0.00 O ATOM 450 CB LYS A 32 2.248 1.626 -11.316 1.00 0.00 C ATOM 451 CG LYS A 32 1.120 0.778 -11.879 1.00 0.00 C ATOM 452 CD LYS A 32 1.128 0.777 -13.398 1.00 0.00 C ATOM 453 CE LYS A 32 0.296 1.919 -13.961 1.00 0.00 C ATOM 454 NZ LYS A 32 -1.163 1.688 -13.771 1.00 0.00 N ATOM 0 H LYS A 32 3.611 3.137 -9.927 1.00 0.00 H new ATOM 0 HA LYS A 32 1.655 1.289 -9.277 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.978 2.678 -11.402 1.00 0.00 H new ATOM 0 HB3 LYS A 32 3.141 1.476 -11.922 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.215 -0.244 -11.513 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.164 1.158 -11.520 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.154 0.861 -13.757 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.739 -0.173 -13.764 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.583 2.851 -13.474 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.510 2.035 -15.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.699 2.317 -14.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.390 0.698 -13.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.420 1.887 -12.783 1.00 0.00 H new ATOM 468 N GLY A 33 2.720 -0.906 -8.885 1.00 0.00 N ATOM 469 CA GLY A 33 3.280 -2.233 -8.712 1.00 0.00 C ATOM 470 C GLY A 33 4.321 -2.284 -7.612 1.00 0.00 C ATOM 471 O GLY A 33 5.415 -2.814 -7.807 1.00 0.00 O ATOM 0 H GLY A 33 1.913 -0.702 -8.296 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.478 -2.935 -8.482 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.730 -2.559 -9.650 1.00 0.00 H new ATOM 475 N ASP A 34 3.981 -1.732 -6.452 1.00 0.00 N ATOM 476 CA ASP A 34 4.895 -1.716 -5.316 1.00 0.00 C ATOM 477 C ASP A 34 4.228 -2.298 -4.074 1.00 0.00 C ATOM 478 O ASP A 34 3.204 -1.791 -3.612 1.00 0.00 O ATOM 479 CB ASP A 34 5.369 -0.289 -5.035 1.00 0.00 C ATOM 480 CG ASP A 34 6.346 0.213 -6.080 1.00 0.00 C ATOM 481 OD1 ASP A 34 6.151 -0.100 -7.273 1.00 0.00 O ATOM 482 OD2 ASP A 34 7.306 0.918 -5.704 1.00 0.00 O ATOM 0 H ASP A 34 3.079 -1.290 -6.274 1.00 0.00 H new ATOM 0 HA ASP A 34 5.757 -2.334 -5.566 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.507 0.377 -4.999 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.841 -0.253 -4.053 1.00 0.00 H new ATOM 487 N ILE A 35 4.812 -3.364 -3.538 1.00 0.00 N ATOM 488 CA ILE A 35 4.274 -4.014 -2.350 1.00 0.00 C ATOM 489 C ILE A 35 4.773 -3.336 -1.079 1.00 0.00 C ATOM 490 O ILE A 35 5.978 -3.241 -0.846 1.00 0.00 O ATOM 491 CB ILE A 35 4.652 -5.506 -2.304 1.00 0.00 C ATOM 492 CG1 ILE A 35 4.144 -6.222 -3.557 1.00 0.00 C ATOM 493 CG2 ILE A 35 4.089 -6.157 -1.050 1.00 0.00 C ATOM 494 CD1 ILE A 35 2.643 -6.149 -3.728 1.00 0.00 C ATOM 0 H ILE A 35 5.659 -3.796 -3.908 1.00 0.00 H new ATOM 0 HA ILE A 35 3.189 -3.924 -2.406 1.00 0.00 H new ATOM 0 HB ILE A 35 5.738 -5.590 -2.276 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.623 -5.786 -4.434 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.446 -7.268 -3.515 1.00 0.00 H new ATOM 0 HG21 ILE A 35 4.365 -7.211 -1.032 1.00 0.00 H new ATOM 0 HG22 ILE A 35 4.495 -5.661 -0.169 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.003 -6.066 -1.049 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.354 -6.678 -4.636 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.156 -6.611 -2.869 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.336 -5.106 -3.802 1.00 0.00 H new ATOM 506 N ILE A 36 3.838 -2.867 -0.259 1.00 0.00 N ATOM 507 CA ILE A 36 4.183 -2.200 0.990 1.00 0.00 C ATOM 508 C ILE A 36 3.633 -2.963 2.191 1.00 0.00 C ATOM 509 O ILE A 36 2.421 -3.117 2.339 1.00 0.00 O ATOM 510 CB ILE A 36 3.647 -0.756 1.024 1.00 0.00 C ATOM 511 CG1 ILE A 36 4.207 0.047 -0.151 1.00 0.00 C ATOM 512 CG2 ILE A 36 4.003 -0.090 2.345 1.00 0.00 C ATOM 513 CD1 ILE A 36 3.447 1.325 -0.427 1.00 0.00 C ATOM 0 H ILE A 36 2.836 -2.937 -0.437 1.00 0.00 H new ATOM 0 HA ILE A 36 5.271 -2.176 1.045 1.00 0.00 H new ATOM 0 HB ILE A 36 2.561 -0.785 0.935 1.00 0.00 H new ATOM 0 HG12 ILE A 36 5.250 0.291 0.050 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.192 -0.575 -1.046 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.618 0.930 2.354 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.560 -0.653 3.167 1.00 0.00 H new ATOM 0 HG23 ILE A 36 5.087 -0.069 2.462 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.900 1.842 -1.273 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.409 1.088 -0.660 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.484 1.967 0.453 1.00 0.00 H new ATOM 525 N ASP A 37 4.533 -3.436 3.046 1.00 0.00 N ATOM 526 CA ASP A 37 4.138 -4.181 4.236 1.00 0.00 C ATOM 527 C ASP A 37 3.499 -3.257 5.268 1.00 0.00 C ATOM 528 O ASP A 37 4.150 -2.356 5.797 1.00 0.00 O ATOM 529 CB ASP A 37 5.349 -4.888 4.847 1.00 0.00 C ATOM 530 CG ASP A 37 5.640 -6.218 4.181 1.00 0.00 C ATOM 531 OD1 ASP A 37 4.682 -6.984 3.944 1.00 0.00 O ATOM 532 OD2 ASP A 37 6.824 -6.495 3.899 1.00 0.00 O ATOM 0 H ASP A 37 5.540 -3.317 2.938 1.00 0.00 H new ATOM 0 HA ASP A 37 3.403 -4.929 3.939 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.224 -4.243 4.762 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.174 -5.048 5.911 1.00 0.00 H new ATOM 537 N ILE A 38 2.220 -3.487 5.549 1.00 0.00 N ATOM 538 CA ILE A 38 1.494 -2.676 6.517 1.00 0.00 C ATOM 539 C ILE A 38 1.859 -3.065 7.945 1.00 0.00 C ATOM 540 O ILE A 38 1.702 -4.220 8.344 1.00 0.00 O ATOM 541 CB ILE A 38 -0.030 -2.810 6.334 1.00 0.00 C ATOM 542 CG1 ILE A 38 -0.423 -2.483 4.892 1.00 0.00 C ATOM 543 CG2 ILE A 38 -0.762 -1.900 7.308 1.00 0.00 C ATOM 544 CD1 ILE A 38 -1.918 -2.468 4.662 1.00 0.00 C ATOM 0 H ILE A 38 1.666 -4.228 5.120 1.00 0.00 H new ATOM 0 HA ILE A 38 1.784 -1.640 6.340 1.00 0.00 H new ATOM 0 HB ILE A 38 -0.317 -3.840 6.544 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.012 -1.509 4.624 1.00 0.00 H new ATOM 0 HG13 ILE A 38 0.032 -3.215 4.225 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.838 -2.006 7.167 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -0.501 -2.176 8.330 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.472 -0.865 7.127 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -2.123 -2.229 3.618 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -2.332 -3.448 4.898 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -2.377 -1.716 5.303 1.00 0.00 H new ATOM 556 N ILE A 39 2.345 -2.095 8.712 1.00 0.00 N ATOM 557 CA ILE A 39 2.730 -2.336 10.097 1.00 0.00 C ATOM 558 C ILE A 39 1.615 -1.932 11.055 1.00 0.00 C ATOM 559 O ILE A 39 1.192 -2.721 11.900 1.00 0.00 O ATOM 560 CB ILE A 39 4.013 -1.568 10.466 1.00 0.00 C ATOM 561 CG1 ILE A 39 5.143 -1.924 9.498 1.00 0.00 C ATOM 562 CG2 ILE A 39 4.420 -1.876 11.900 1.00 0.00 C ATOM 563 CD1 ILE A 39 6.201 -0.849 9.383 1.00 0.00 C ATOM 0 H ILE A 39 2.482 -1.134 8.397 1.00 0.00 H new ATOM 0 HA ILE A 39 2.917 -3.406 10.192 1.00 0.00 H new ATOM 0 HB ILE A 39 3.815 -0.499 10.386 1.00 0.00 H new ATOM 0 HG12 ILE A 39 5.613 -2.851 9.826 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.720 -2.113 8.512 1.00 0.00 H new ATOM 0 HG21 ILE A 39 5.328 -1.326 12.147 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.620 -1.577 12.577 1.00 0.00 H new ATOM 0 HG23 ILE A 39 4.604 -2.945 12.004 1.00 0.00 H new ATOM 0 HD11 ILE A 39 6.970 -1.169 8.680 1.00 0.00 H new ATOM 0 HD12 ILE A 39 5.745 0.074 9.026 1.00 0.00 H new ATOM 0 HD13 ILE A 39 6.652 -0.676 10.360 1.00 0.00 H new ATOM 575 N SER A 40 1.142 -0.697 10.917 1.00 0.00 N ATOM 576 CA SER A 40 0.076 -0.187 11.772 1.00 0.00 C ATOM 577 C SER A 40 -0.982 0.538 10.947 1.00 0.00 C ATOM 578 O SER A 40 -0.663 1.369 10.096 1.00 0.00 O ATOM 579 CB SER A 40 0.651 0.759 12.829 1.00 0.00 C ATOM 580 OG SER A 40 -0.378 1.313 13.631 1.00 0.00 O ATOM 0 H SER A 40 1.480 -0.032 10.222 1.00 0.00 H new ATOM 0 HA SER A 40 -0.395 -1.035 12.270 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.357 0.219 13.460 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.207 1.560 12.341 1.00 0.00 H new ATOM 0 HG SER A 40 0.015 1.912 14.299 1.00 0.00 H new ATOM 586 N LYS A 41 -2.246 0.217 11.204 1.00 0.00 N ATOM 587 CA LYS A 41 -3.354 0.837 10.487 1.00 0.00 C ATOM 588 C LYS A 41 -4.333 1.490 11.458 1.00 0.00 C ATOM 589 O LYS A 41 -5.151 0.825 12.093 1.00 0.00 O ATOM 590 CB LYS A 41 -4.083 -0.204 9.635 1.00 0.00 C ATOM 591 CG LYS A 41 -3.469 -0.403 8.260 1.00 0.00 C ATOM 592 CD LYS A 41 -4.024 -1.641 7.575 1.00 0.00 C ATOM 593 CE LYS A 41 -5.468 -1.438 7.142 1.00 0.00 C ATOM 594 NZ LYS A 41 -6.429 -1.847 8.204 1.00 0.00 N ATOM 0 H LYS A 41 -2.528 -0.469 11.904 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.946 1.610 9.836 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -4.085 -1.157 10.164 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -5.124 0.098 9.519 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.665 0.474 7.643 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.387 -0.492 8.353 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.413 -1.882 6.705 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.963 -2.492 8.253 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -5.628 -0.389 6.892 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -5.660 -2.014 6.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -6.986 -2.661 7.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -5.905 -2.111 9.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -7.068 -1.055 8.418 1.00 0.00 H new ATOM 608 N PRO A 42 -4.249 2.823 11.576 1.00 0.00 N ATOM 609 CA PRO A 42 -5.121 3.595 12.466 1.00 0.00 C ATOM 610 C PRO A 42 -6.564 3.631 11.976 1.00 0.00 C ATOM 611 O PRO A 42 -6.870 3.258 10.843 1.00 0.00 O ATOM 612 CB PRO A 42 -4.510 4.998 12.433 1.00 0.00 C ATOM 613 CG PRO A 42 -3.799 5.071 11.125 1.00 0.00 C ATOM 614 CD PRO A 42 -3.297 3.680 10.850 1.00 0.00 C ATOM 0 HA PRO A 42 -5.171 3.160 13.464 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -5.279 5.767 12.509 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -3.824 5.151 13.266 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -4.470 5.408 10.334 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -2.974 5.782 11.168 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -3.291 3.459 9.783 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -2.277 3.542 11.210 1.00 0.00 H new ATOM 622 N PRO A 43 -7.475 4.092 12.847 1.00 0.00 N ATOM 623 CA PRO A 43 -8.902 4.188 12.523 1.00 0.00 C ATOM 624 C PRO A 43 -9.191 5.276 11.495 1.00 0.00 C ATOM 625 O PRO A 43 -9.859 5.033 10.491 1.00 0.00 O ATOM 626 CB PRO A 43 -9.547 4.536 13.867 1.00 0.00 C ATOM 627 CG PRO A 43 -8.466 5.206 14.644 1.00 0.00 C ATOM 628 CD PRO A 43 -7.182 4.554 14.214 1.00 0.00 C ATOM 0 HA PRO A 43 -9.282 3.269 12.077 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -10.406 5.194 13.735 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -9.906 3.642 14.377 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.447 6.277 14.442 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.624 5.087 15.716 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.349 5.257 14.231 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.913 3.725 14.869 1.00 0.00 H new ATOM 636 N MET A 44 -8.682 6.477 11.753 1.00 0.00 N ATOM 637 CA MET A 44 -8.885 7.602 10.847 1.00 0.00 C ATOM 638 C MET A 44 -7.578 7.996 10.168 1.00 0.00 C ATOM 639 O MET A 44 -7.562 8.355 8.991 1.00 0.00 O ATOM 640 CB MET A 44 -9.459 8.799 11.608 1.00 0.00 C ATOM 641 CG MET A 44 -8.431 9.528 12.458 1.00 0.00 C ATOM 642 SD MET A 44 -9.095 11.019 13.225 1.00 0.00 S ATOM 643 CE MET A 44 -10.359 10.320 14.285 1.00 0.00 C ATOM 0 H MET A 44 -8.127 6.696 12.580 1.00 0.00 H new ATOM 0 HA MET A 44 -9.594 7.294 10.079 1.00 0.00 H new ATOM 0 HB2 MET A 44 -9.891 9.500 10.894 1.00 0.00 H new ATOM 0 HB3 MET A 44 -10.271 8.456 12.249 1.00 0.00 H new ATOM 0 HG2 MET A 44 -8.066 8.856 13.235 1.00 0.00 H new ATOM 0 HG3 MET A 44 -7.575 9.794 11.838 1.00 0.00 H new ATOM 0 HE1 MET A 44 -10.663 11.060 15.025 1.00 0.00 H new ATOM 0 HE2 MET A 44 -11.221 10.034 13.683 1.00 0.00 H new ATOM 0 HE3 MET A 44 -9.963 9.441 14.793 1.00 0.00 H new ATOM 653 N GLY A 45 -6.482 7.927 10.918 1.00 0.00 N ATOM 654 CA GLY A 45 -5.185 8.280 10.370 1.00 0.00 C ATOM 655 C GLY A 45 -4.820 7.445 9.159 1.00 0.00 C ATOM 656 O GLY A 45 -5.544 6.517 8.793 1.00 0.00 O ATOM 0 H GLY A 45 -6.469 7.633 11.895 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.186 9.334 10.093 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.423 8.153 11.138 1.00 0.00 H new ATOM 660 N THR A 46 -3.695 7.774 8.531 1.00 0.00 N ATOM 661 CA THR A 46 -3.237 7.050 7.353 1.00 0.00 C ATOM 662 C THR A 46 -2.585 5.727 7.739 1.00 0.00 C ATOM 663 O THR A 46 -2.360 5.457 8.918 1.00 0.00 O ATOM 664 CB THR A 46 -2.234 7.885 6.535 1.00 0.00 C ATOM 665 OG1 THR A 46 -2.678 9.244 6.456 1.00 0.00 O ATOM 666 CG2 THR A 46 -2.074 7.317 5.133 1.00 0.00 C ATOM 0 H THR A 46 -3.084 8.538 8.820 1.00 0.00 H new ATOM 0 HA THR A 46 -4.117 6.853 6.742 1.00 0.00 H new ATOM 0 HB THR A 46 -1.268 7.847 7.038 1.00 0.00 H new ATOM 0 HG1 THR A 46 -2.034 9.769 5.936 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.361 7.923 4.574 1.00 0.00 H new ATOM 0 HG22 THR A 46 -1.709 6.292 5.195 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.038 7.328 4.624 1.00 0.00 H new ATOM 674 N TRP A 47 -2.283 4.908 6.738 1.00 0.00 N ATOM 675 CA TRP A 47 -1.655 3.613 6.974 1.00 0.00 C ATOM 676 C TRP A 47 -0.137 3.717 6.869 1.00 0.00 C ATOM 677 O TRP A 47 0.387 4.472 6.050 1.00 0.00 O ATOM 678 CB TRP A 47 -2.178 2.579 5.975 1.00 0.00 C ATOM 679 CG TRP A 47 -3.653 2.336 6.089 1.00 0.00 C ATOM 680 CD1 TRP A 47 -4.469 2.717 7.116 1.00 0.00 C ATOM 681 CD2 TRP A 47 -4.485 1.657 5.143 1.00 0.00 C ATOM 682 NE1 TRP A 47 -5.758 2.315 6.865 1.00 0.00 N ATOM 683 CE2 TRP A 47 -5.795 1.663 5.661 1.00 0.00 C ATOM 684 CE3 TRP A 47 -4.252 1.046 3.909 1.00 0.00 C ATOM 685 CZ2 TRP A 47 -6.865 1.081 4.986 1.00 0.00 C ATOM 686 CZ3 TRP A 47 -5.315 0.468 3.240 1.00 0.00 C ATOM 687 CH2 TRP A 47 -6.608 0.489 3.780 1.00 0.00 C ATOM 0 H TRP A 47 -2.463 5.117 5.756 1.00 0.00 H new ATOM 0 HA TRP A 47 -1.910 3.293 7.984 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.949 2.914 4.963 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.649 1.638 6.127 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -4.148 3.255 7.996 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -6.558 2.476 7.476 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.259 1.025 3.485 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -7.862 1.097 5.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -5.146 -0.008 2.285 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -7.418 0.029 3.233 1.00 0.00 H new ATOM 698 N MET A 48 0.563 2.954 7.702 1.00 0.00 N ATOM 699 CA MET A 48 2.021 2.960 7.700 1.00 0.00 C ATOM 700 C MET A 48 2.570 1.616 7.233 1.00 0.00 C ATOM 701 O MET A 48 1.989 0.567 7.509 1.00 0.00 O ATOM 702 CB MET A 48 2.553 3.284 9.098 1.00 0.00 C ATOM 703 CG MET A 48 4.059 3.124 9.227 1.00 0.00 C ATOM 704 SD MET A 48 4.678 3.652 10.836 1.00 0.00 S ATOM 705 CE MET A 48 4.233 5.386 10.818 1.00 0.00 C ATOM 0 H MET A 48 0.144 2.324 8.386 1.00 0.00 H new ATOM 0 HA MET A 48 2.355 3.730 7.005 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.282 4.308 9.353 1.00 0.00 H new ATOM 0 HB3 MET A 48 2.063 2.635 9.824 1.00 0.00 H new ATOM 0 HG2 MET A 48 4.325 2.079 9.065 1.00 0.00 H new ATOM 0 HG3 MET A 48 4.550 3.703 8.445 1.00 0.00 H new ATOM 0 HE1 MET A 48 4.799 5.915 11.585 1.00 0.00 H new ATOM 0 HE2 MET A 48 4.463 5.810 9.841 1.00 0.00 H new ATOM 0 HE3 MET A 48 3.166 5.490 11.017 1.00 0.00 H new ATOM 715 N GLY A 49 3.694 1.654 6.523 1.00 0.00 N ATOM 716 CA GLY A 49 4.302 0.433 6.029 1.00 0.00 C ATOM 717 C GLY A 49 5.760 0.619 5.660 1.00 0.00 C ATOM 718 O GLY A 49 6.193 1.729 5.349 1.00 0.00 O ATOM 0 H GLY A 49 4.194 2.509 6.281 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.219 -0.344 6.789 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.751 0.084 5.156 1.00 0.00 H new ATOM 722 N LEU A 50 6.521 -0.470 5.696 1.00 0.00 N ATOM 723 CA LEU A 50 7.941 -0.422 5.364 1.00 0.00 C ATOM 724 C LEU A 50 8.160 -0.662 3.874 1.00 0.00 C ATOM 725 O LEU A 50 7.887 -1.749 3.362 1.00 0.00 O ATOM 726 CB LEU A 50 8.711 -1.463 6.179 1.00 0.00 C ATOM 727 CG LEU A 50 10.226 -1.270 6.253 1.00 0.00 C ATOM 728 CD1 LEU A 50 10.569 -0.050 7.092 1.00 0.00 C ATOM 729 CD2 LEU A 50 10.894 -2.515 6.819 1.00 0.00 C ATOM 0 H LEU A 50 6.179 -1.396 5.952 1.00 0.00 H new ATOM 0 HA LEU A 50 8.314 0.572 5.612 1.00 0.00 H new ATOM 0 HB2 LEU A 50 8.315 -1.466 7.195 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.510 -2.447 5.756 1.00 0.00 H new ATOM 0 HG LEU A 50 10.602 -1.107 5.243 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.652 0.071 7.133 1.00 0.00 H new ATOM 0 HD12 LEU A 50 10.122 0.837 6.644 1.00 0.00 H new ATOM 0 HD13 LEU A 50 10.180 -0.182 8.102 1.00 0.00 H new ATOM 0 HD21 LEU A 50 11.972 -2.361 6.865 1.00 0.00 H new ATOM 0 HD22 LEU A 50 10.512 -2.709 7.821 1.00 0.00 H new ATOM 0 HD23 LEU A 50 10.677 -3.368 6.177 1.00 0.00 H new ATOM 741 N LEU A 51 8.656 0.358 3.182 1.00 0.00 N ATOM 742 CA LEU A 51 8.915 0.257 1.750 1.00 0.00 C ATOM 743 C LEU A 51 10.322 0.742 1.415 1.00 0.00 C ATOM 744 O LEU A 51 10.701 1.861 1.758 1.00 0.00 O ATOM 745 CB LEU A 51 7.883 1.071 0.967 1.00 0.00 C ATOM 746 CG LEU A 51 8.139 1.214 -0.534 1.00 0.00 C ATOM 747 CD1 LEU A 51 8.050 -0.140 -1.222 1.00 0.00 C ATOM 748 CD2 LEU A 51 7.153 2.195 -1.152 1.00 0.00 C ATOM 0 H LEU A 51 8.887 1.264 3.589 1.00 0.00 H new ATOM 0 HA LEU A 51 8.835 -0.792 1.464 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.905 0.610 1.106 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.830 2.069 1.403 1.00 0.00 H new ATOM 0 HG LEU A 51 9.147 1.605 -0.676 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.235 -0.019 -2.289 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.796 -0.813 -0.799 1.00 0.00 H new ATOM 0 HD13 LEU A 51 7.055 -0.560 -1.072 1.00 0.00 H new ATOM 0 HD21 LEU A 51 7.350 2.284 -2.220 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.136 1.833 -0.999 1.00 0.00 H new ATOM 0 HD23 LEU A 51 7.266 3.171 -0.679 1.00 0.00 H new ATOM 760 N ASN A 52 11.090 -0.107 0.742 1.00 0.00 N ATOM 761 CA ASN A 52 12.455 0.235 0.359 1.00 0.00 C ATOM 762 C ASN A 52 13.253 0.720 1.566 1.00 0.00 C ATOM 763 O ASN A 52 13.934 1.743 1.502 1.00 0.00 O ATOM 764 CB ASN A 52 12.447 1.313 -0.727 1.00 0.00 C ATOM 765 CG ASN A 52 12.092 0.755 -2.092 1.00 0.00 C ATOM 766 OD1 ASN A 52 12.329 -0.419 -2.376 1.00 0.00 O ATOM 767 ND2 ASN A 52 11.520 1.597 -2.945 1.00 0.00 N ATOM 0 H ASN A 52 10.791 -1.037 0.450 1.00 0.00 H new ATOM 0 HA ASN A 52 12.932 -0.663 -0.033 1.00 0.00 H new ATOM 0 HB2 ASN A 52 11.732 2.091 -0.458 1.00 0.00 H new ATOM 0 HB3 ASN A 52 13.428 1.785 -0.774 1.00 0.00 H new ATOM 0 HD21 ASN A 52 11.259 1.279 -3.878 1.00 0.00 H new ATOM 0 HD22 ASN A 52 11.342 2.562 -2.667 1.00 0.00 H new ATOM 774 N ASN A 53 13.165 -0.023 2.664 1.00 0.00 N ATOM 775 CA ASN A 53 13.879 0.330 3.886 1.00 0.00 C ATOM 776 C ASN A 53 13.509 1.738 4.344 1.00 0.00 C ATOM 777 O ASN A 53 14.335 2.457 4.905 1.00 0.00 O ATOM 778 CB ASN A 53 15.389 0.234 3.664 1.00 0.00 C ATOM 779 CG ASN A 53 15.855 -1.195 3.464 1.00 0.00 C ATOM 780 OD1 ASN A 53 15.281 -2.131 4.022 1.00 0.00 O ATOM 781 ND2 ASN A 53 16.899 -1.370 2.663 1.00 0.00 N ATOM 0 H ASN A 53 12.606 -0.874 2.733 1.00 0.00 H new ATOM 0 HA ASN A 53 13.588 -0.375 4.665 1.00 0.00 H new ATOM 0 HB2 ASN A 53 15.664 0.828 2.792 1.00 0.00 H new ATOM 0 HB3 ASN A 53 15.907 0.666 4.520 1.00 0.00 H new ATOM 0 HD21 ASN A 53 17.256 -2.309 2.489 1.00 0.00 H new ATOM 0 HD22 ASN A 53 17.344 -0.565 2.222 1.00 0.00 H new ATOM 788 N LYS A 54 12.261 2.125 4.100 1.00 0.00 N ATOM 789 CA LYS A 54 11.780 3.445 4.489 1.00 0.00 C ATOM 790 C LYS A 54 10.296 3.401 4.840 1.00 0.00 C ATOM 791 O LYS A 54 9.442 3.307 3.959 1.00 0.00 O ATOM 792 CB LYS A 54 12.018 4.450 3.359 1.00 0.00 C ATOM 793 CG LYS A 54 11.691 5.883 3.741 1.00 0.00 C ATOM 794 CD LYS A 54 11.584 6.776 2.516 1.00 0.00 C ATOM 795 CE LYS A 54 11.788 8.240 2.875 1.00 0.00 C ATOM 796 NZ LYS A 54 11.717 9.120 1.675 1.00 0.00 N ATOM 0 H LYS A 54 11.565 1.543 3.635 1.00 0.00 H new ATOM 0 HA LYS A 54 12.335 3.762 5.372 1.00 0.00 H new ATOM 0 HB2 LYS A 54 13.061 4.395 3.049 1.00 0.00 H new ATOM 0 HB3 LYS A 54 11.414 4.165 2.498 1.00 0.00 H new ATOM 0 HG2 LYS A 54 10.752 5.908 4.294 1.00 0.00 H new ATOM 0 HG3 LYS A 54 12.463 6.268 4.407 1.00 0.00 H new ATOM 0 HD2 LYS A 54 12.327 6.474 1.778 1.00 0.00 H new ATOM 0 HD3 LYS A 54 10.605 6.646 2.054 1.00 0.00 H new ATOM 0 HE2 LYS A 54 11.030 8.546 3.596 1.00 0.00 H new ATOM 0 HE3 LYS A 54 12.757 8.364 3.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 11.861 10.109 1.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 12.457 8.844 0.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 10.784 9.021 1.227 1.00 0.00 H new ATOM 810 N VAL A 55 9.996 3.472 6.133 1.00 0.00 N ATOM 811 CA VAL A 55 8.615 3.443 6.600 1.00 0.00 C ATOM 812 C VAL A 55 8.079 4.853 6.818 1.00 0.00 C ATOM 813 O VAL A 55 8.761 5.708 7.383 1.00 0.00 O ATOM 814 CB VAL A 55 8.484 2.648 7.913 1.00 0.00 C ATOM 815 CG1 VAL A 55 9.325 3.283 9.009 1.00 0.00 C ATOM 816 CG2 VAL A 55 7.025 2.554 8.335 1.00 0.00 C ATOM 0 H VAL A 55 10.691 3.550 6.876 1.00 0.00 H new ATOM 0 HA VAL A 55 8.029 2.950 5.824 1.00 0.00 H new ATOM 0 HB VAL A 55 8.856 1.637 7.744 1.00 0.00 H new ATOM 0 HG11 VAL A 55 9.219 2.707 9.928 1.00 0.00 H new ATOM 0 HG12 VAL A 55 10.372 3.292 8.705 1.00 0.00 H new ATOM 0 HG13 VAL A 55 8.988 4.305 9.180 1.00 0.00 H new ATOM 0 HG21 VAL A 55 6.951 1.989 9.264 1.00 0.00 H new ATOM 0 HG22 VAL A 55 6.625 3.556 8.487 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.453 2.049 7.557 1.00 0.00 H new ATOM 826 N GLY A 56 6.852 5.090 6.365 1.00 0.00 N ATOM 827 CA GLY A 56 6.244 6.399 6.520 1.00 0.00 C ATOM 828 C GLY A 56 4.729 6.339 6.517 1.00 0.00 C ATOM 829 O GLY A 56 4.126 5.618 7.313 1.00 0.00 O ATOM 0 H GLY A 56 6.268 4.399 5.894 1.00 0.00 H new ATOM 0 HA2 GLY A 56 6.585 6.846 7.454 1.00 0.00 H new ATOM 0 HA3 GLY A 56 6.580 7.050 5.713 1.00 0.00 H new ATOM 833 N THR A 57 4.110 7.100 5.619 1.00 0.00 N ATOM 834 CA THR A 57 2.657 7.132 5.517 1.00 0.00 C ATOM 835 C THR A 57 2.207 7.104 4.061 1.00 0.00 C ATOM 836 O THR A 57 2.783 7.782 3.210 1.00 0.00 O ATOM 837 CB THR A 57 2.074 8.385 6.199 1.00 0.00 C ATOM 838 OG1 THR A 57 2.653 9.565 5.632 1.00 0.00 O ATOM 839 CG2 THR A 57 2.333 8.355 7.698 1.00 0.00 C ATOM 0 H THR A 57 4.593 7.702 4.952 1.00 0.00 H new ATOM 0 HA THR A 57 2.285 6.243 6.026 1.00 0.00 H new ATOM 0 HB THR A 57 0.997 8.395 6.033 1.00 0.00 H new ATOM 0 HG1 THR A 57 2.276 10.357 6.069 1.00 0.00 H new ATOM 0 HG21 THR A 57 1.913 9.249 8.158 1.00 0.00 H new ATOM 0 HG22 THR A 57 1.865 7.471 8.130 1.00 0.00 H new ATOM 0 HG23 THR A 57 3.407 8.324 7.881 1.00 0.00 H new ATOM 847 N PHE A 58 1.174 6.317 3.781 1.00 0.00 N ATOM 848 CA PHE A 58 0.646 6.201 2.426 1.00 0.00 C ATOM 849 C PHE A 58 -0.878 6.140 2.440 1.00 0.00 C ATOM 850 O PHE A 58 -1.477 5.442 3.258 1.00 0.00 O ATOM 851 CB PHE A 58 1.211 4.954 1.742 1.00 0.00 C ATOM 852 CG PHE A 58 0.773 3.668 2.382 1.00 0.00 C ATOM 853 CD1 PHE A 58 -0.399 3.045 1.984 1.00 0.00 C ATOM 854 CD2 PHE A 58 1.533 3.082 3.381 1.00 0.00 C ATOM 855 CE1 PHE A 58 -0.805 1.862 2.571 1.00 0.00 C ATOM 856 CE2 PHE A 58 1.132 1.898 3.972 1.00 0.00 C ATOM 857 CZ PHE A 58 -0.038 1.287 3.566 1.00 0.00 C ATOM 0 H PHE A 58 0.685 5.750 4.474 1.00 0.00 H new ATOM 0 HA PHE A 58 0.952 7.085 1.866 1.00 0.00 H new ATOM 0 HB2 PHE A 58 0.904 4.953 0.696 1.00 0.00 H new ATOM 0 HB3 PHE A 58 2.300 5.004 1.755 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -1.002 3.489 1.206 1.00 0.00 H new ATOM 0 HD2 PHE A 58 2.449 3.555 3.702 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -1.721 1.387 2.252 1.00 0.00 H new ATOM 0 HE2 PHE A 58 1.733 1.452 4.750 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.353 0.362 4.025 1.00 0.00 H new ATOM 867 N LYS A 59 -1.501 6.878 1.527 1.00 0.00 N ATOM 868 CA LYS A 59 -2.956 6.910 1.431 1.00 0.00 C ATOM 869 C LYS A 59 -3.509 5.531 1.083 1.00 0.00 C ATOM 870 O LYS A 59 -2.774 4.654 0.628 1.00 0.00 O ATOM 871 CB LYS A 59 -3.396 7.928 0.376 1.00 0.00 C ATOM 872 CG LYS A 59 -2.946 9.347 0.676 1.00 0.00 C ATOM 873 CD LYS A 59 -3.883 10.372 0.059 1.00 0.00 C ATOM 874 CE LYS A 59 -3.819 11.700 0.797 1.00 0.00 C ATOM 875 NZ LYS A 59 -2.682 12.540 0.330 1.00 0.00 N ATOM 0 H LYS A 59 -1.021 7.462 0.843 1.00 0.00 H new ATOM 0 HA LYS A 59 -3.353 7.207 2.402 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -3.000 7.628 -0.594 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.483 7.910 0.296 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -2.903 9.495 1.755 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -1.937 9.498 0.293 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -3.620 10.523 -0.988 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -4.904 9.992 0.080 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -4.754 12.241 0.652 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -3.719 11.516 1.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -2.673 13.436 0.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -1.788 12.034 0.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -2.790 12.737 -0.685 1.00 0.00 H new ATOM 889 N PHE A 60 -4.807 5.347 1.299 1.00 0.00 N ATOM 890 CA PHE A 60 -5.458 4.075 1.008 1.00 0.00 C ATOM 891 C PHE A 60 -6.220 4.144 -0.312 1.00 0.00 C ATOM 892 O PHE A 60 -6.476 3.120 -0.947 1.00 0.00 O ATOM 893 CB PHE A 60 -6.412 3.695 2.142 1.00 0.00 C ATOM 894 CG PHE A 60 -7.175 4.862 2.700 1.00 0.00 C ATOM 895 CD1 PHE A 60 -6.597 5.698 3.641 1.00 0.00 C ATOM 896 CD2 PHE A 60 -8.470 5.124 2.282 1.00 0.00 C ATOM 897 CE1 PHE A 60 -7.297 6.773 4.157 1.00 0.00 C ATOM 898 CE2 PHE A 60 -9.175 6.197 2.794 1.00 0.00 C ATOM 899 CZ PHE A 60 -8.587 7.023 3.732 1.00 0.00 C ATOM 0 H PHE A 60 -5.429 6.063 1.675 1.00 0.00 H new ATOM 0 HA PHE A 60 -4.685 3.311 0.922 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -7.119 2.950 1.777 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -5.842 3.227 2.944 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -5.588 5.508 3.976 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -8.934 4.482 1.548 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -6.835 7.416 4.892 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -10.184 6.389 2.461 1.00 0.00 H new ATOM 0 HZ PHE A 60 -9.135 7.863 4.132 1.00 0.00 H new ATOM 909 N ILE A 61 -6.580 5.356 -0.718 1.00 0.00 N ATOM 910 CA ILE A 61 -7.312 5.559 -1.962 1.00 0.00 C ATOM 911 C ILE A 61 -6.399 5.387 -3.172 1.00 0.00 C ATOM 912 O ILE A 61 -6.868 5.253 -4.302 1.00 0.00 O ATOM 913 CB ILE A 61 -7.957 6.957 -2.015 1.00 0.00 C ATOM 914 CG1 ILE A 61 -6.888 8.041 -1.867 1.00 0.00 C ATOM 915 CG2 ILE A 61 -9.012 7.094 -0.928 1.00 0.00 C ATOM 916 CD1 ILE A 61 -7.391 9.432 -2.183 1.00 0.00 C ATOM 0 H ILE A 61 -6.377 6.213 -0.204 1.00 0.00 H new ATOM 0 HA ILE A 61 -8.098 4.804 -1.992 1.00 0.00 H new ATOM 0 HB ILE A 61 -8.442 7.081 -2.983 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -6.505 8.025 -0.847 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -6.051 7.807 -2.526 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -9.459 8.087 -0.978 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -9.785 6.340 -1.075 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -8.549 6.953 0.049 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -6.580 10.149 -2.057 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -7.748 9.465 -3.212 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -8.208 9.686 -1.507 1.00 0.00 H new ATOM 928 N TYR A 62 -5.094 5.390 -2.926 1.00 0.00 N ATOM 929 CA TYR A 62 -4.114 5.234 -3.994 1.00 0.00 C ATOM 930 C TYR A 62 -3.588 3.803 -4.048 1.00 0.00 C ATOM 931 O TYR A 62 -3.110 3.343 -5.085 1.00 0.00 O ATOM 932 CB TYR A 62 -2.952 6.209 -3.795 1.00 0.00 C ATOM 933 CG TYR A 62 -3.286 7.634 -4.175 1.00 0.00 C ATOM 934 CD1 TYR A 62 -3.863 7.930 -5.403 1.00 0.00 C ATOM 935 CD2 TYR A 62 -3.024 8.685 -3.304 1.00 0.00 C ATOM 936 CE1 TYR A 62 -4.169 9.231 -5.754 1.00 0.00 C ATOM 937 CE2 TYR A 62 -3.328 9.989 -3.646 1.00 0.00 C ATOM 938 CZ TYR A 62 -3.899 10.257 -4.872 1.00 0.00 C ATOM 939 OH TYR A 62 -4.204 11.554 -5.217 1.00 0.00 O ATOM 0 H TYR A 62 -4.690 5.499 -1.996 1.00 0.00 H new ATOM 0 HA TYR A 62 -4.608 5.455 -4.940 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -2.642 6.183 -2.750 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -2.101 5.873 -4.388 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -4.076 7.129 -6.096 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -2.575 8.479 -2.344 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -4.617 9.444 -6.713 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -3.119 10.794 -2.957 1.00 0.00 H new ATOM 0 HH TYR A 62 -3.952 12.155 -4.485 1.00 0.00 H new ATOM 949 N VAL A 63 -3.681 3.103 -2.922 1.00 0.00 N ATOM 950 CA VAL A 63 -3.217 1.723 -2.839 1.00 0.00 C ATOM 951 C VAL A 63 -4.376 0.769 -2.575 1.00 0.00 C ATOM 952 O VAL A 63 -5.519 1.195 -2.409 1.00 0.00 O ATOM 953 CB VAL A 63 -2.162 1.552 -1.730 1.00 0.00 C ATOM 954 CG1 VAL A 63 -0.950 2.427 -2.006 1.00 0.00 C ATOM 955 CG2 VAL A 63 -2.763 1.872 -0.370 1.00 0.00 C ATOM 0 H VAL A 63 -4.073 3.469 -2.054 1.00 0.00 H new ATOM 0 HA VAL A 63 -2.764 1.482 -3.801 1.00 0.00 H new ATOM 0 HB VAL A 63 -1.834 0.512 -1.721 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -0.216 2.293 -1.212 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -0.507 2.145 -2.961 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -1.257 3.472 -2.043 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -2.004 1.746 0.402 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -3.120 2.902 -0.363 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -3.596 1.198 -0.173 1.00 0.00 H new ATOM 965 N ASP A 64 -4.074 -0.524 -2.536 1.00 0.00 N ATOM 966 CA ASP A 64 -5.090 -1.540 -2.291 1.00 0.00 C ATOM 967 C ASP A 64 -4.596 -2.570 -1.279 1.00 0.00 C ATOM 968 O ASP A 64 -3.784 -3.436 -1.606 1.00 0.00 O ATOM 969 CB ASP A 64 -5.474 -2.235 -3.598 1.00 0.00 C ATOM 970 CG ASP A 64 -6.633 -1.552 -4.298 1.00 0.00 C ATOM 971 OD1 ASP A 64 -6.779 -0.322 -4.141 1.00 0.00 O ATOM 972 OD2 ASP A 64 -7.394 -2.249 -5.002 1.00 0.00 O ATOM 0 H ASP A 64 -3.133 -0.893 -2.671 1.00 0.00 H new ATOM 0 HA ASP A 64 -5.970 -1.046 -1.880 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -4.611 -2.253 -4.264 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -5.739 -3.272 -3.391 1.00 0.00 H new ATOM 977 N VAL A 65 -5.090 -2.468 -0.049 1.00 0.00 N ATOM 978 CA VAL A 65 -4.698 -3.391 1.010 1.00 0.00 C ATOM 979 C VAL A 65 -5.189 -4.804 0.717 1.00 0.00 C ATOM 980 O VAL A 65 -6.391 -5.043 0.596 1.00 0.00 O ATOM 981 CB VAL A 65 -5.248 -2.941 2.377 1.00 0.00 C ATOM 982 CG1 VAL A 65 -6.766 -2.846 2.337 1.00 0.00 C ATOM 983 CG2 VAL A 65 -4.794 -3.893 3.473 1.00 0.00 C ATOM 0 H VAL A 65 -5.762 -1.756 0.239 1.00 0.00 H new ATOM 0 HA VAL A 65 -3.609 -3.389 1.046 1.00 0.00 H new ATOM 0 HB VAL A 65 -4.852 -1.950 2.600 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -7.136 -2.527 3.311 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -7.065 -2.121 1.580 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -7.185 -3.822 2.091 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -5.192 -3.560 4.432 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -5.160 -4.897 3.257 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -3.705 -3.905 3.516 1.00 0.00 H new ATOM 993 N LEU A 66 -4.251 -5.738 0.605 1.00 0.00 N ATOM 994 CA LEU A 66 -4.587 -7.130 0.327 1.00 0.00 C ATOM 995 C LEU A 66 -4.922 -7.877 1.614 1.00 0.00 C ATOM 996 O LEU A 66 -4.331 -7.622 2.663 1.00 0.00 O ATOM 997 CB LEU A 66 -3.427 -7.822 -0.390 1.00 0.00 C ATOM 998 CG LEU A 66 -2.869 -7.099 -1.617 1.00 0.00 C ATOM 999 CD1 LEU A 66 -1.518 -7.677 -2.009 1.00 0.00 C ATOM 1000 CD2 LEU A 66 -3.848 -7.190 -2.779 1.00 0.00 C ATOM 0 H LEU A 66 -3.252 -5.557 0.702 1.00 0.00 H new ATOM 0 HA LEU A 66 -5.465 -7.144 -0.319 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -2.616 -7.962 0.325 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -3.756 -8.815 -0.697 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.731 -6.048 -1.365 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -1.137 -7.150 -2.884 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -0.818 -7.560 -1.181 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -1.629 -8.736 -2.243 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -3.435 -6.670 -3.644 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -4.017 -8.237 -3.031 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -4.794 -6.728 -2.495 1.00 0.00 H new