USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 488 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 6 GLN : amide:sc= 0.715 K(o=1.3,f=0.067) USER MOD Set 1.2: A 72 SER OG : rot 170:sc= 0.548 USER MOD Set 2.1: A 41 SER OG : rot 80:sc= 1.04 USER MOD Set 2.2: A 52 THR OG1 : rot -75:sc= 1.26 USER MOD Single : A 5 GLN : amide:sc= -0.0321 X(o=-0.032,f=-0.19) USER MOD Single : A 7 LYS NZ :NH3+ 179:sc= -0.221 (180deg=-0.223) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 12 SER OG : rot 173:sc= -1.82! USER MOD Single : A 13 ASN : amide:sc= -0.144 K(o=-0.14,f=-7.2!) USER MOD Single : A 14 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0292) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 161:sc= -0.0455 (180deg=-0.439) USER MOD Single : A 46 ASN : amide:sc= -0.0514 X(o=-0.051,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 169:sc= -0.0185 (180deg=-0.138) USER MOD Single : A 56 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 58 GLN : amide:sc= -0.166 K(o=-0.17,f=-0.68) USER MOD Single : A 59 GLN : amide:sc= 1.02 K(o=1,f=-6.8!) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -1.62! K(o=-1.6!,f=0.51) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 70 THR OG1 : rot 180:sc= -0.101 USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 83 SER OG : rot 47:sc= 0.104 USER MOD ----------------------------------------------------------------- ATOM 63 N GLN A 5 3.684 -12.300 -4.283 1.00 0.00 N ATOM 64 CA GLN A 5 4.893 -11.553 -4.551 1.00 0.00 C ATOM 65 C GLN A 5 5.122 -10.538 -3.445 1.00 0.00 C ATOM 66 O GLN A 5 4.279 -9.676 -3.194 1.00 0.00 O ATOM 67 CB GLN A 5 4.826 -10.866 -5.915 1.00 0.00 C ATOM 68 CG GLN A 5 4.941 -11.836 -7.082 1.00 0.00 C ATOM 69 CD GLN A 5 4.888 -11.146 -8.432 1.00 0.00 C ATOM 70 OE1 GLN A 5 4.234 -10.119 -8.592 1.00 0.00 O ATOM 71 NE2 GLN A 5 5.587 -11.702 -9.408 1.00 0.00 N ATOM 0 HA GLN A 5 5.734 -12.246 -4.576 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.885 -10.322 -5.995 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.627 -10.129 -5.983 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.877 -12.388 -6.998 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.134 -12.567 -7.021 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.117 -12.556 -9.233 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.596 -11.277 -10.335 1.00 0.00 H new ATOM 80 N GLN A 6 6.248 -10.671 -2.760 1.00 0.00 N ATOM 81 CA GLN A 6 6.569 -9.793 -1.648 1.00 0.00 C ATOM 82 C GLN A 6 7.810 -8.969 -1.942 1.00 0.00 C ATOM 83 O GLN A 6 8.857 -9.501 -2.317 1.00 0.00 O ATOM 84 CB GLN A 6 6.778 -10.593 -0.361 1.00 0.00 C ATOM 85 CG GLN A 6 5.509 -11.212 0.194 1.00 0.00 C ATOM 86 CD GLN A 6 5.745 -11.929 1.507 1.00 0.00 C ATOM 87 OE1 GLN A 6 6.824 -12.470 1.746 1.00 0.00 O ATOM 88 NE2 GLN A 6 4.746 -11.921 2.374 1.00 0.00 N ATOM 0 H GLN A 6 6.955 -11.380 -2.956 1.00 0.00 H new ATOM 0 HA GLN A 6 5.724 -9.119 -1.512 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.503 -11.384 -0.551 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.212 -9.938 0.395 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.760 -10.433 0.338 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.102 -11.915 -0.533 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.868 -11.461 2.136 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.854 -12.375 3.281 1.00 0.00 H new ATOM 97 N LYS A 7 7.676 -7.670 -1.777 1.00 0.00 N ATOM 98 CA LYS A 7 8.795 -6.755 -1.900 1.00 0.00 C ATOM 99 C LYS A 7 8.626 -5.648 -0.876 1.00 0.00 C ATOM 100 O LYS A 7 7.505 -5.208 -0.629 1.00 0.00 O ATOM 101 CB LYS A 7 8.860 -6.160 -3.311 1.00 0.00 C ATOM 102 CG LYS A 7 10.092 -5.303 -3.567 1.00 0.00 C ATOM 103 CD LYS A 7 11.364 -6.135 -3.549 1.00 0.00 C ATOM 104 CE LYS A 7 12.593 -5.290 -3.847 1.00 0.00 C ATOM 105 NZ LYS A 7 12.845 -4.273 -2.791 1.00 0.00 N ATOM 0 H LYS A 7 6.790 -7.217 -1.554 1.00 0.00 H new ATOM 0 HA LYS A 7 9.725 -7.294 -1.722 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.838 -6.972 -4.038 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.969 -5.556 -3.481 1.00 0.00 H new ATOM 0 HG2 LYS A 7 9.996 -4.805 -4.532 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.157 -4.522 -2.810 1.00 0.00 H new ATOM 0 HD2 LYS A 7 11.476 -6.608 -2.573 1.00 0.00 H new ATOM 0 HD3 LYS A 7 11.286 -6.936 -4.285 1.00 0.00 H new ATOM 0 HE2 LYS A 7 13.464 -5.939 -3.940 1.00 0.00 H new ATOM 0 HE3 LYS A 7 12.464 -4.790 -4.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 13.701 -3.732 -3.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 12.033 -3.626 -2.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 12.978 -4.749 -1.876 1.00 0.00 H new ATOM 119 N GLN A 8 9.712 -5.222 -0.258 1.00 0.00 N ATOM 120 CA GLN A 8 9.637 -4.124 0.688 1.00 0.00 C ATOM 121 C GLN A 8 9.522 -2.809 -0.067 1.00 0.00 C ATOM 122 O GLN A 8 10.286 -2.546 -1.000 1.00 0.00 O ATOM 123 CB GLN A 8 10.845 -4.121 1.624 1.00 0.00 C ATOM 124 CG GLN A 8 10.980 -5.409 2.422 1.00 0.00 C ATOM 125 CD GLN A 8 12.013 -5.320 3.527 1.00 0.00 C ATOM 126 OE1 GLN A 8 12.990 -4.582 3.425 1.00 0.00 O ATOM 127 NE2 GLN A 8 11.803 -6.084 4.589 1.00 0.00 N ATOM 0 H GLN A 8 10.645 -5.613 -0.391 1.00 0.00 H new ATOM 0 HA GLN A 8 8.750 -4.251 1.308 1.00 0.00 H new ATOM 0 HB2 GLN A 8 11.751 -3.966 1.039 1.00 0.00 H new ATOM 0 HB3 GLN A 8 10.762 -3.280 2.313 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.013 -5.663 2.857 1.00 0.00 H new ATOM 0 HG3 GLN A 8 11.249 -6.221 1.746 1.00 0.00 H new ATOM 0 HE21 GLN A 8 10.978 -6.682 4.632 1.00 0.00 H new ATOM 0 HE22 GLN A 8 12.466 -6.074 5.364 1.00 0.00 H new ATOM 136 N VAL A 9 8.547 -2.011 0.329 1.00 0.00 N ATOM 137 CA VAL A 9 8.236 -0.762 -0.344 1.00 0.00 C ATOM 138 C VAL A 9 8.060 0.361 0.664 1.00 0.00 C ATOM 139 O VAL A 9 8.145 0.146 1.876 1.00 0.00 O ATOM 140 CB VAL A 9 6.941 -0.875 -1.180 1.00 0.00 C ATOM 141 CG1 VAL A 9 7.147 -1.780 -2.388 1.00 0.00 C ATOM 142 CG2 VAL A 9 5.791 -1.381 -0.312 1.00 0.00 C ATOM 0 H VAL A 9 7.946 -2.211 1.129 1.00 0.00 H new ATOM 0 HA VAL A 9 9.073 -0.543 -1.007 1.00 0.00 H new ATOM 0 HB VAL A 9 6.685 0.118 -1.549 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.220 -1.842 -2.959 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.935 -1.370 -3.019 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.433 -2.777 -2.051 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.886 -1.455 -0.915 1.00 0.00 H new ATOM 0 HG22 VAL A 9 6.042 -2.363 0.088 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.623 -0.686 0.511 1.00 0.00 H new ATOM 152 N VAL A 10 7.821 1.555 0.157 1.00 0.00 N ATOM 153 CA VAL A 10 7.548 2.707 0.999 1.00 0.00 C ATOM 154 C VAL A 10 6.144 3.220 0.720 1.00 0.00 C ATOM 155 O VAL A 10 5.755 3.360 -0.435 1.00 0.00 O ATOM 156 CB VAL A 10 8.551 3.848 0.734 1.00 0.00 C ATOM 157 CG1 VAL A 10 8.365 4.987 1.731 1.00 0.00 C ATOM 158 CG2 VAL A 10 9.981 3.330 0.764 1.00 0.00 C ATOM 0 H VAL A 10 7.810 1.755 -0.843 1.00 0.00 H new ATOM 0 HA VAL A 10 7.642 2.391 2.038 1.00 0.00 H new ATOM 0 HB VAL A 10 8.353 4.241 -0.263 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.086 5.777 1.520 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.354 5.385 1.644 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.522 4.614 2.743 1.00 0.00 H new ATOM 0 HG21 VAL A 10 10.670 4.153 0.574 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.191 2.899 1.743 1.00 0.00 H new ATOM 0 HG23 VAL A 10 10.108 2.567 -0.004 1.00 0.00 H new ATOM 168 N VAL A 11 5.374 3.472 1.764 1.00 0.00 N ATOM 169 CA VAL A 11 4.063 4.078 1.596 1.00 0.00 C ATOM 170 C VAL A 11 4.232 5.578 1.373 1.00 0.00 C ATOM 171 O VAL A 11 4.456 6.331 2.320 1.00 0.00 O ATOM 172 CB VAL A 11 3.158 3.816 2.815 1.00 0.00 C ATOM 173 CG1 VAL A 11 1.740 4.296 2.549 1.00 0.00 C ATOM 174 CG2 VAL A 11 3.168 2.337 3.168 1.00 0.00 C ATOM 0 H VAL A 11 5.630 3.269 2.730 1.00 0.00 H new ATOM 0 HA VAL A 11 3.579 3.627 0.730 1.00 0.00 H new ATOM 0 HB VAL A 11 3.549 4.378 3.663 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.120 4.100 3.424 1.00 0.00 H new ATOM 0 HG12 VAL A 11 1.751 5.366 2.344 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.332 3.766 1.689 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.525 2.165 4.031 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.801 1.758 2.320 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.185 2.027 3.406 1.00 0.00 H new ATOM 184 N SER A 12 4.144 5.992 0.114 1.00 0.00 N ATOM 185 CA SER A 12 4.517 7.342 -0.288 1.00 0.00 C ATOM 186 C SER A 12 3.511 8.388 0.172 1.00 0.00 C ATOM 187 O SER A 12 3.824 9.247 0.996 1.00 0.00 O ATOM 188 CB SER A 12 4.651 7.412 -1.810 1.00 0.00 C ATOM 189 OG SER A 12 5.413 6.331 -2.313 1.00 0.00 O ATOM 0 H SER A 12 3.814 5.405 -0.652 1.00 0.00 H new ATOM 0 HA SER A 12 5.470 7.565 0.191 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.660 7.403 -2.264 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.122 8.353 -2.092 1.00 0.00 H new ATOM 0 HG SER A 12 5.389 6.342 -3.293 1.00 0.00 H new ATOM 195 N ASN A 13 2.303 8.323 -0.363 1.00 0.00 N ATOM 196 CA ASN A 13 1.332 9.378 -0.140 1.00 0.00 C ATOM 197 C ASN A 13 -0.079 8.809 -0.084 1.00 0.00 C ATOM 198 O ASN A 13 -0.366 7.767 -0.675 1.00 0.00 O ATOM 199 CB ASN A 13 1.434 10.413 -1.266 1.00 0.00 C ATOM 200 CG ASN A 13 0.932 11.793 -0.873 1.00 0.00 C ATOM 201 OD1 ASN A 13 0.102 11.944 0.022 1.00 0.00 O ATOM 202 ND2 ASN A 13 1.431 12.811 -1.554 1.00 0.00 N ATOM 0 H ASN A 13 1.974 7.557 -0.950 1.00 0.00 H new ATOM 0 HA ASN A 13 1.547 9.856 0.816 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.474 10.491 -1.583 1.00 0.00 H new ATOM 0 HB3 ASN A 13 0.864 10.060 -2.125 1.00 0.00 H new ATOM 0 HD21 ASN A 13 1.129 13.762 -1.344 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.118 12.645 -2.289 1.00 0.00 H new ATOM 209 N LYS A 14 -0.946 9.507 0.630 1.00 0.00 N ATOM 210 CA LYS A 14 -2.341 9.128 0.762 1.00 0.00 C ATOM 211 C LYS A 14 -3.222 10.147 0.051 1.00 0.00 C ATOM 212 O LYS A 14 -3.149 11.340 0.337 1.00 0.00 O ATOM 213 CB LYS A 14 -2.722 9.053 2.245 1.00 0.00 C ATOM 214 CG LYS A 14 -4.223 9.075 2.500 1.00 0.00 C ATOM 215 CD LYS A 14 -4.549 9.063 3.986 1.00 0.00 C ATOM 216 CE LYS A 14 -3.911 10.233 4.734 1.00 0.00 C ATOM 217 NZ LYS A 14 -4.375 11.554 4.225 1.00 0.00 N ATOM 0 H LYS A 14 -0.700 10.357 1.137 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.490 8.149 0.307 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.305 8.141 2.671 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.262 9.890 2.771 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.656 9.964 2.041 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.685 8.212 2.021 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.630 9.098 4.118 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.205 8.126 4.423 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.145 10.153 5.795 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.827 10.172 4.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.967 12.313 4.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.069 11.673 3.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.413 11.600 4.274 1.00 0.00 H new ATOM 231 N ARG A 15 -4.033 9.684 -0.887 1.00 0.00 N ATOM 232 CA ARG A 15 -4.964 10.560 -1.584 1.00 0.00 C ATOM 233 C ARG A 15 -6.305 9.872 -1.760 1.00 0.00 C ATOM 234 O ARG A 15 -6.497 8.736 -1.335 1.00 0.00 O ATOM 235 CB ARG A 15 -4.440 10.973 -2.971 1.00 0.00 C ATOM 236 CG ARG A 15 -3.163 11.798 -2.956 1.00 0.00 C ATOM 237 CD ARG A 15 -1.931 10.919 -3.074 1.00 0.00 C ATOM 238 NE ARG A 15 -1.899 10.187 -4.343 1.00 0.00 N ATOM 239 CZ ARG A 15 -0.779 9.849 -4.979 1.00 0.00 C ATOM 240 NH1 ARG A 15 0.398 10.197 -4.478 1.00 0.00 N ATOM 241 NH2 ARG A 15 -0.839 9.173 -6.117 1.00 0.00 N ATOM 0 H ARG A 15 -4.066 8.709 -1.184 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.073 11.455 -0.971 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.266 10.072 -3.560 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.217 11.543 -3.481 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.181 12.513 -3.778 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.112 12.375 -2.033 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.036 11.535 -2.988 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.910 10.210 -2.246 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.789 9.920 -4.765 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.445 10.723 -3.606 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.256 9.938 -4.965 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.744 8.911 -6.507 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.020 8.915 -6.603 1.00 0.00 H new ATOM 255 N GLU A 16 -7.225 10.583 -2.376 1.00 0.00 N ATOM 256 CA GLU A 16 -8.483 10.012 -2.804 1.00 0.00 C ATOM 257 C GLU A 16 -8.717 10.430 -4.245 1.00 0.00 C ATOM 258 O GLU A 16 -9.014 11.592 -4.521 1.00 0.00 O ATOM 259 CB GLU A 16 -9.630 10.486 -1.906 1.00 0.00 C ATOM 260 CG GLU A 16 -10.953 9.784 -2.174 1.00 0.00 C ATOM 261 CD GLU A 16 -12.073 10.279 -1.277 1.00 0.00 C ATOM 262 OE1 GLU A 16 -12.199 11.510 -1.097 1.00 0.00 O ATOM 263 OE2 GLU A 16 -12.842 9.441 -0.759 1.00 0.00 O ATOM 0 H GLU A 16 -7.121 11.574 -2.594 1.00 0.00 H new ATOM 0 HA GLU A 16 -8.446 8.925 -2.730 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.351 10.329 -0.864 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.765 11.559 -2.042 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -11.235 9.935 -3.216 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.826 8.711 -2.030 1.00 0.00 H new ATOM 270 N LYS A 17 -8.531 9.502 -5.168 1.00 0.00 N ATOM 271 CA LYS A 17 -8.634 9.818 -6.581 1.00 0.00 C ATOM 272 C LYS A 17 -10.057 9.624 -7.072 1.00 0.00 C ATOM 273 O LYS A 17 -10.612 8.524 -6.995 1.00 0.00 O ATOM 274 CB LYS A 17 -7.653 8.971 -7.401 1.00 0.00 C ATOM 275 CG LYS A 17 -6.234 9.523 -7.396 1.00 0.00 C ATOM 276 CD LYS A 17 -6.190 10.890 -8.059 1.00 0.00 C ATOM 277 CE LYS A 17 -4.793 11.486 -8.052 1.00 0.00 C ATOM 278 NZ LYS A 17 -4.769 12.823 -8.703 1.00 0.00 N ATOM 0 H LYS A 17 -8.309 8.527 -4.965 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.369 10.867 -6.716 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.642 7.955 -7.006 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.008 8.909 -8.430 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.871 9.598 -6.371 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.569 8.837 -7.920 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.542 10.805 -9.087 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.874 11.564 -7.543 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.439 11.574 -7.025 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.107 10.815 -8.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.801 13.202 -8.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.084 12.734 -9.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.405 13.469 -8.193 1.00 0.00 H new ATOM 580 N ARG A 37 -12.433 7.423 0.966 1.00 0.00 N ATOM 581 CA ARG A 37 -11.435 6.397 0.721 1.00 0.00 C ATOM 582 C ARG A 37 -10.041 6.934 0.965 1.00 0.00 C ATOM 583 O ARG A 37 -9.767 8.116 0.749 1.00 0.00 O ATOM 584 CB ARG A 37 -11.523 5.877 -0.714 1.00 0.00 C ATOM 585 CG ARG A 37 -12.882 5.324 -1.097 1.00 0.00 C ATOM 586 CD ARG A 37 -12.875 4.793 -2.521 1.00 0.00 C ATOM 587 NE ARG A 37 -12.308 5.761 -3.461 1.00 0.00 N ATOM 588 CZ ARG A 37 -12.997 6.756 -4.013 1.00 0.00 C ATOM 589 NH1 ARG A 37 -14.289 6.901 -3.748 1.00 0.00 N ATOM 590 NH2 ARG A 37 -12.392 7.600 -4.840 1.00 0.00 N ATOM 0 HA ARG A 37 -11.635 5.578 1.412 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -11.268 6.687 -1.397 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -10.775 5.096 -0.851 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -13.160 4.525 -0.409 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -13.636 6.105 -1.000 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -12.300 3.868 -2.561 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -13.893 4.548 -2.822 1.00 0.00 H new ATOM 0 HE ARG A 37 -11.323 5.667 -3.708 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -14.757 6.248 -3.119 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -14.814 7.665 -4.173 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -11.401 7.485 -5.051 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -12.918 8.364 -5.264 1.00 0.00 H new ATOM 604 N TYR A 38 -9.166 6.063 1.421 1.00 0.00 N ATOM 605 CA TYR A 38 -7.769 6.394 1.562 1.00 0.00 C ATOM 606 C TYR A 38 -6.958 5.535 0.615 1.00 0.00 C ATOM 607 O TYR A 38 -6.732 4.356 0.860 1.00 0.00 O ATOM 608 CB TYR A 38 -7.301 6.208 3.003 1.00 0.00 C ATOM 609 CG TYR A 38 -7.880 7.225 3.959 1.00 0.00 C ATOM 610 CD1 TYR A 38 -8.204 8.507 3.524 1.00 0.00 C ATOM 611 CD2 TYR A 38 -8.092 6.915 5.296 1.00 0.00 C ATOM 612 CE1 TYR A 38 -8.722 9.443 4.392 1.00 0.00 C ATOM 613 CE2 TYR A 38 -8.607 7.851 6.170 1.00 0.00 C ATOM 614 CZ TYR A 38 -8.919 9.112 5.712 1.00 0.00 C ATOM 615 OH TYR A 38 -9.422 10.048 6.584 1.00 0.00 O ATOM 0 H TYR A 38 -9.404 5.112 1.702 1.00 0.00 H new ATOM 0 HA TYR A 38 -7.625 7.444 1.310 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -7.574 5.208 3.339 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -6.213 6.269 3.034 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -8.047 8.772 2.489 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -7.850 5.926 5.657 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -8.972 10.432 4.037 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -8.765 7.596 7.208 1.00 0.00 H new ATOM 0 HH TYR A 38 -9.501 9.653 7.477 1.00 0.00 H new ATOM 625 N GLU A 39 -6.561 6.130 -0.485 1.00 0.00 N ATOM 626 CA GLU A 39 -5.850 5.415 -1.520 1.00 0.00 C ATOM 627 C GLU A 39 -4.376 5.767 -1.446 1.00 0.00 C ATOM 628 O GLU A 39 -4.001 6.942 -1.506 1.00 0.00 O ATOM 629 CB GLU A 39 -6.457 5.767 -2.879 1.00 0.00 C ATOM 630 CG GLU A 39 -7.975 5.626 -2.891 1.00 0.00 C ATOM 631 CD GLU A 39 -8.622 6.086 -4.180 1.00 0.00 C ATOM 632 OE1 GLU A 39 -8.002 6.884 -4.910 1.00 0.00 O ATOM 633 OE2 GLU A 39 -9.762 5.659 -4.462 1.00 0.00 O ATOM 0 H GLU A 39 -6.720 7.117 -0.688 1.00 0.00 H new ATOM 0 HA GLU A 39 -5.943 4.338 -1.381 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -6.188 6.790 -3.140 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -6.029 5.120 -3.644 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.235 4.582 -2.718 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -8.390 6.200 -2.062 1.00 0.00 H new ATOM 640 N ALA A 40 -3.543 4.754 -1.300 1.00 0.00 N ATOM 641 CA ALA A 40 -2.142 4.968 -0.998 1.00 0.00 C ATOM 642 C ALA A 40 -1.247 4.420 -2.095 1.00 0.00 C ATOM 643 O ALA A 40 -1.478 3.330 -2.625 1.00 0.00 O ATOM 644 CB ALA A 40 -1.794 4.331 0.341 1.00 0.00 C ATOM 0 H ALA A 40 -3.813 3.774 -1.386 1.00 0.00 H new ATOM 0 HA ALA A 40 -1.969 6.043 -0.938 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.739 4.497 0.560 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.402 4.780 1.126 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.991 3.260 0.297 1.00 0.00 H new ATOM 650 N SER A 41 -0.235 5.196 -2.443 1.00 0.00 N ATOM 651 CA SER A 41 0.734 4.794 -3.439 1.00 0.00 C ATOM 652 C SER A 41 1.950 4.181 -2.763 1.00 0.00 C ATOM 653 O SER A 41 2.472 4.726 -1.788 1.00 0.00 O ATOM 654 CB SER A 41 1.152 6.004 -4.278 1.00 0.00 C ATOM 655 OG SER A 41 0.015 6.682 -4.789 1.00 0.00 O ATOM 0 H SER A 41 -0.065 6.119 -2.043 1.00 0.00 H new ATOM 0 HA SER A 41 0.283 4.049 -4.094 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.744 6.687 -3.669 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.787 5.679 -5.102 1.00 0.00 H new ATOM 0 HG SER A 41 -0.366 7.254 -4.090 1.00 0.00 H new ATOM 661 N PHE A 42 2.384 3.040 -3.267 1.00 0.00 N ATOM 662 CA PHE A 42 3.555 2.367 -2.737 1.00 0.00 C ATOM 663 C PHE A 42 4.751 2.594 -3.650 1.00 0.00 C ATOM 664 O PHE A 42 4.656 2.439 -4.870 1.00 0.00 O ATOM 665 CB PHE A 42 3.286 0.870 -2.572 1.00 0.00 C ATOM 666 CG PHE A 42 2.212 0.560 -1.566 1.00 0.00 C ATOM 667 CD1 PHE A 42 2.533 0.368 -0.231 1.00 0.00 C ATOM 668 CD2 PHE A 42 0.884 0.463 -1.953 1.00 0.00 C ATOM 669 CE1 PHE A 42 1.549 0.082 0.697 1.00 0.00 C ATOM 670 CE2 PHE A 42 -0.102 0.177 -1.028 1.00 0.00 C ATOM 671 CZ PHE A 42 0.230 -0.013 0.298 1.00 0.00 C ATOM 0 H PHE A 42 1.939 2.558 -4.048 1.00 0.00 H new ATOM 0 HA PHE A 42 3.780 2.785 -1.756 1.00 0.00 H new ATOM 0 HB2 PHE A 42 3.000 0.452 -3.537 1.00 0.00 H new ATOM 0 HB3 PHE A 42 4.209 0.374 -2.271 1.00 0.00 H new ATOM 0 HD1 PHE A 42 3.562 0.443 0.087 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.617 0.613 -2.989 1.00 0.00 H new ATOM 0 HE1 PHE A 42 1.812 -0.067 1.734 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -1.132 0.102 -1.343 1.00 0.00 H new ATOM 0 HZ PHE A 42 -0.540 -0.235 1.022 1.00 0.00 H new ATOM 681 N LYS A 43 5.866 2.956 -3.043 1.00 0.00 N ATOM 682 CA LYS A 43 7.080 3.286 -3.766 1.00 0.00 C ATOM 683 C LYS A 43 7.986 2.063 -3.847 1.00 0.00 C ATOM 684 O LYS A 43 8.503 1.595 -2.830 1.00 0.00 O ATOM 685 CB LYS A 43 7.796 4.428 -3.039 1.00 0.00 C ATOM 686 CG LYS A 43 8.967 5.027 -3.795 1.00 0.00 C ATOM 687 CD LYS A 43 9.607 6.149 -2.993 1.00 0.00 C ATOM 688 CE LYS A 43 10.677 6.874 -3.790 1.00 0.00 C ATOM 689 NZ LYS A 43 10.119 7.497 -5.019 1.00 0.00 N ATOM 0 H LYS A 43 5.955 3.030 -2.030 1.00 0.00 H new ATOM 0 HA LYS A 43 6.832 3.599 -4.780 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.074 5.217 -2.831 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.152 4.061 -2.077 1.00 0.00 H new ATOM 0 HG2 LYS A 43 9.707 4.254 -4.002 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.628 5.409 -4.758 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.839 6.859 -2.685 1.00 0.00 H new ATOM 0 HD3 LYS A 43 10.046 5.740 -2.083 1.00 0.00 H new ATOM 0 HE2 LYS A 43 11.136 7.643 -3.168 1.00 0.00 H new ATOM 0 HE3 LYS A 43 11.465 6.173 -4.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 10.770 8.232 -5.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 10.000 6.770 -5.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 9.196 7.925 -4.803 1.00 0.00 H new ATOM 703 N PRO A 44 8.155 1.516 -5.058 1.00 0.00 N ATOM 704 CA PRO A 44 8.982 0.330 -5.284 1.00 0.00 C ATOM 705 C PRO A 44 10.461 0.616 -5.073 1.00 0.00 C ATOM 706 O PRO A 44 11.023 1.524 -5.688 1.00 0.00 O ATOM 707 CB PRO A 44 8.716 -0.032 -6.754 1.00 0.00 C ATOM 708 CG PRO A 44 7.518 0.765 -7.151 1.00 0.00 C ATOM 709 CD PRO A 44 7.556 2.002 -6.305 1.00 0.00 C ATOM 0 HA PRO A 44 8.736 -0.471 -4.587 1.00 0.00 H new ATOM 0 HB2 PRO A 44 9.575 0.212 -7.380 1.00 0.00 H new ATOM 0 HB3 PRO A 44 8.532 -1.100 -6.868 1.00 0.00 H new ATOM 0 HG2 PRO A 44 7.548 1.015 -8.212 1.00 0.00 H new ATOM 0 HG3 PRO A 44 6.600 0.203 -6.982 1.00 0.00 H new ATOM 0 HD2 PRO A 44 8.155 2.789 -6.763 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.560 2.414 -6.143 1.00 0.00 H new ATOM 717 N LEU A 45 11.090 -0.159 -4.198 1.00 0.00 N ATOM 718 CA LEU A 45 12.511 0.001 -3.924 1.00 0.00 C ATOM 719 C LEU A 45 13.348 -0.638 -5.025 1.00 0.00 C ATOM 720 O LEU A 45 14.561 -0.438 -5.098 1.00 0.00 O ATOM 721 CB LEU A 45 12.869 -0.610 -2.567 1.00 0.00 C ATOM 722 CG LEU A 45 12.234 0.078 -1.357 1.00 0.00 C ATOM 723 CD1 LEU A 45 12.677 -0.600 -0.072 1.00 0.00 C ATOM 724 CD2 LEU A 45 12.595 1.556 -1.328 1.00 0.00 C ATOM 0 H LEU A 45 10.638 -0.904 -3.667 1.00 0.00 H new ATOM 0 HA LEU A 45 12.732 1.068 -3.896 1.00 0.00 H new ATOM 0 HB2 LEU A 45 12.570 -1.658 -2.568 1.00 0.00 H new ATOM 0 HB3 LEU A 45 13.953 -0.588 -2.451 1.00 0.00 H new ATOM 0 HG LEU A 45 11.151 -0.008 -1.442 1.00 0.00 H new ATOM 0 HD11 LEU A 45 12.217 -0.100 0.780 1.00 0.00 H new ATOM 0 HD12 LEU A 45 12.370 -1.646 -0.088 1.00 0.00 H new ATOM 0 HD13 LEU A 45 13.762 -0.542 0.015 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.133 2.026 -0.460 1.00 0.00 H new ATOM 0 HD22 LEU A 45 13.678 1.665 -1.267 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.233 2.037 -2.237 1.00 0.00 H new ATOM 736 N ASN A 46 12.696 -1.415 -5.870 1.00 0.00 N ATOM 737 CA ASN A 46 13.350 -2.014 -7.020 1.00 0.00 C ATOM 738 C ASN A 46 12.586 -1.640 -8.280 1.00 0.00 C ATOM 739 O ASN A 46 11.562 -2.249 -8.598 1.00 0.00 O ATOM 740 CB ASN A 46 13.424 -3.537 -6.871 1.00 0.00 C ATOM 741 CG ASN A 46 14.211 -4.201 -7.985 1.00 0.00 C ATOM 742 OD1 ASN A 46 15.421 -4.389 -7.876 1.00 0.00 O ATOM 743 ND2 ASN A 46 13.530 -4.565 -9.061 1.00 0.00 N ATOM 0 H ASN A 46 11.707 -1.648 -5.781 1.00 0.00 H new ATOM 0 HA ASN A 46 14.370 -1.636 -7.088 1.00 0.00 H new ATOM 0 HB2 ASN A 46 13.883 -3.782 -5.913 1.00 0.00 H new ATOM 0 HB3 ASN A 46 12.413 -3.945 -6.854 1.00 0.00 H new ATOM 0 HD21 ASN A 46 14.009 -5.019 -9.838 1.00 0.00 H new ATOM 0 HD22 ASN A 46 12.526 -4.391 -9.112 1.00 0.00 H new ATOM 750 N GLY A 47 13.057 -0.610 -8.960 1.00 0.00 N ATOM 751 CA GLY A 47 12.395 -0.152 -10.159 1.00 0.00 C ATOM 752 C GLY A 47 11.719 1.183 -9.949 1.00 0.00 C ATOM 753 O GLY A 47 12.262 2.057 -9.269 1.00 0.00 O ATOM 0 H GLY A 47 13.890 -0.081 -8.702 1.00 0.00 H new ATOM 0 HA2 GLY A 47 13.122 -0.069 -10.967 1.00 0.00 H new ATOM 0 HA3 GLY A 47 11.655 -0.889 -10.471 1.00 0.00 H new ATOM 757 N GLY A 48 10.533 1.341 -10.515 1.00 0.00 N ATOM 758 CA GLY A 48 9.804 2.584 -10.380 1.00 0.00 C ATOM 759 C GLY A 48 8.314 2.389 -10.551 1.00 0.00 C ATOM 760 O GLY A 48 7.822 1.265 -10.443 1.00 0.00 O ATOM 0 H GLY A 48 10.060 0.626 -11.068 1.00 0.00 H new ATOM 0 HA2 GLY A 48 10.003 3.016 -9.399 1.00 0.00 H new ATOM 0 HA3 GLY A 48 10.164 3.297 -11.121 1.00 0.00 H new ATOM 764 N LEU A 49 7.613 3.485 -10.834 1.00 0.00 N ATOM 765 CA LEU A 49 6.157 3.490 -10.981 1.00 0.00 C ATOM 766 C LEU A 49 5.467 3.138 -9.665 1.00 0.00 C ATOM 767 O LEU A 49 5.345 1.966 -9.295 1.00 0.00 O ATOM 768 CB LEU A 49 5.702 2.542 -12.096 1.00 0.00 C ATOM 769 CG LEU A 49 4.195 2.540 -12.369 1.00 0.00 C ATOM 770 CD1 LEU A 49 3.724 3.918 -12.812 1.00 0.00 C ATOM 771 CD2 LEU A 49 3.846 1.495 -13.417 1.00 0.00 C ATOM 0 H LEU A 49 8.041 4.401 -10.969 1.00 0.00 H new ATOM 0 HA LEU A 49 5.865 4.502 -11.260 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.222 2.811 -13.015 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.011 1.529 -11.839 1.00 0.00 H new ATOM 0 HG LEU A 49 3.681 2.286 -11.442 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.651 3.893 -13.000 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.938 4.645 -12.028 1.00 0.00 H new ATOM 0 HD13 LEU A 49 4.246 4.205 -13.725 1.00 0.00 H new ATOM 0 HD21 LEU A 49 2.771 1.507 -13.599 1.00 0.00 H new ATOM 0 HD22 LEU A 49 4.374 1.719 -14.344 1.00 0.00 H new ATOM 0 HD23 LEU A 49 4.143 0.509 -13.060 1.00 0.00 H new ATOM 783 N GLU A 50 5.027 4.165 -8.962 1.00 0.00 N ATOM 784 CA GLU A 50 4.338 3.990 -7.695 1.00 0.00 C ATOM 785 C GLU A 50 2.980 3.342 -7.915 1.00 0.00 C ATOM 786 O GLU A 50 2.188 3.797 -8.739 1.00 0.00 O ATOM 787 CB GLU A 50 4.170 5.335 -6.992 1.00 0.00 C ATOM 788 CG GLU A 50 5.484 5.981 -6.591 1.00 0.00 C ATOM 789 CD GLU A 50 5.297 7.389 -6.074 1.00 0.00 C ATOM 790 OE1 GLU A 50 4.878 7.555 -4.912 1.00 0.00 O ATOM 791 OE2 GLU A 50 5.552 8.345 -6.838 1.00 0.00 O ATOM 0 H GLU A 50 5.135 5.138 -9.250 1.00 0.00 H new ATOM 0 HA GLU A 50 4.939 3.336 -7.063 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.627 6.014 -7.650 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.557 5.196 -6.102 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.965 5.375 -5.823 1.00 0.00 H new ATOM 0 HG3 GLU A 50 6.155 5.998 -7.450 1.00 0.00 H new ATOM 798 N LYS A 51 2.722 2.277 -7.178 1.00 0.00 N ATOM 799 CA LYS A 51 1.471 1.552 -7.297 1.00 0.00 C ATOM 800 C LYS A 51 0.443 2.108 -6.325 1.00 0.00 C ATOM 801 O LYS A 51 0.625 2.030 -5.111 1.00 0.00 O ATOM 802 CB LYS A 51 1.695 0.064 -7.025 1.00 0.00 C ATOM 803 CG LYS A 51 2.546 -0.634 -8.072 1.00 0.00 C ATOM 804 CD LYS A 51 2.915 -2.037 -7.628 1.00 0.00 C ATOM 805 CE LYS A 51 3.629 -2.810 -8.726 1.00 0.00 C ATOM 806 NZ LYS A 51 4.806 -2.075 -9.263 1.00 0.00 N ATOM 0 H LYS A 51 3.367 1.893 -6.487 1.00 0.00 H new ATOM 0 HA LYS A 51 1.095 1.674 -8.313 1.00 0.00 H new ATOM 0 HB2 LYS A 51 2.170 -0.049 -6.051 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.727 -0.434 -6.967 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.003 -0.679 -9.016 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.452 -0.056 -8.253 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.555 -1.983 -6.747 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.013 -2.574 -7.334 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.953 -3.775 -8.336 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.930 -3.013 -9.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 5.365 -2.710 -9.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.481 -1.260 -9.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.396 -1.741 -8.474 1.00 0.00 H new ATOM 820 N THR A 52 -0.624 2.679 -6.856 1.00 0.00 N ATOM 821 CA THR A 52 -1.673 3.232 -6.024 1.00 0.00 C ATOM 822 C THR A 52 -2.791 2.215 -5.839 1.00 0.00 C ATOM 823 O THR A 52 -3.450 1.816 -6.803 1.00 0.00 O ATOM 824 CB THR A 52 -2.258 4.524 -6.626 1.00 0.00 C ATOM 825 OG1 THR A 52 -1.207 5.469 -6.877 1.00 0.00 O ATOM 826 CG2 THR A 52 -3.282 5.143 -5.685 1.00 0.00 C ATOM 0 H THR A 52 -0.785 2.771 -7.859 1.00 0.00 H new ATOM 0 HA THR A 52 -1.227 3.473 -5.059 1.00 0.00 H new ATOM 0 HB THR A 52 -2.752 4.269 -7.564 1.00 0.00 H new ATOM 0 HG1 THR A 52 -0.914 5.865 -6.030 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.682 6.054 -6.131 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.094 4.436 -5.515 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.805 5.383 -4.735 1.00 0.00 H new ATOM 834 N PHE A 53 -2.988 1.783 -4.606 1.00 0.00 N ATOM 835 CA PHE A 53 -4.049 0.846 -4.293 1.00 0.00 C ATOM 836 C PHE A 53 -5.093 1.518 -3.417 1.00 0.00 C ATOM 837 O PHE A 53 -4.756 2.270 -2.501 1.00 0.00 O ATOM 838 CB PHE A 53 -3.491 -0.397 -3.598 1.00 0.00 C ATOM 839 CG PHE A 53 -2.556 -1.199 -4.460 1.00 0.00 C ATOM 840 CD1 PHE A 53 -3.037 -1.906 -5.550 1.00 0.00 C ATOM 841 CD2 PHE A 53 -1.201 -1.251 -4.177 1.00 0.00 C ATOM 842 CE1 PHE A 53 -2.184 -2.650 -6.342 1.00 0.00 C ATOM 843 CE2 PHE A 53 -0.343 -1.991 -4.966 1.00 0.00 C ATOM 844 CZ PHE A 53 -0.835 -2.692 -6.051 1.00 0.00 C ATOM 0 H PHE A 53 -2.425 2.068 -3.804 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.518 0.530 -5.225 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.966 -0.092 -2.693 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -4.320 -1.032 -3.287 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.091 -1.875 -5.783 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -0.811 -0.707 -3.330 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -2.572 -3.198 -7.188 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.712 -2.022 -4.736 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.166 -3.271 -6.670 1.00 0.00 H new ATOM 854 N ARG A 54 -6.357 1.266 -3.716 1.00 0.00 N ATOM 855 CA ARG A 54 -7.443 1.855 -2.951 1.00 0.00 C ATOM 856 C ARG A 54 -7.632 1.090 -1.653 1.00 0.00 C ATOM 857 O ARG A 54 -7.718 -0.142 -1.656 1.00 0.00 O ATOM 858 CB ARG A 54 -8.744 1.849 -3.751 1.00 0.00 C ATOM 859 CG ARG A 54 -8.601 2.391 -5.163 1.00 0.00 C ATOM 860 CD ARG A 54 -9.959 2.679 -5.774 1.00 0.00 C ATOM 861 NE ARG A 54 -9.890 2.894 -7.222 1.00 0.00 N ATOM 862 CZ ARG A 54 -9.960 4.089 -7.810 1.00 0.00 C ATOM 863 NH1 ARG A 54 -9.975 5.201 -7.081 1.00 0.00 N ATOM 864 NH2 ARG A 54 -9.993 4.167 -9.136 1.00 0.00 N ATOM 0 H ARG A 54 -6.655 0.660 -4.480 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.183 2.890 -2.729 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.124 0.828 -3.801 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.489 2.441 -3.219 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -8.004 3.303 -5.148 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -8.066 1.670 -5.781 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -10.631 1.847 -5.565 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.387 3.562 -5.299 1.00 0.00 H new ATOM 0 HE ARG A 54 -9.781 2.075 -7.820 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -9.933 5.144 -6.063 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -10.029 6.111 -7.539 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -9.965 3.316 -9.698 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -10.047 5.078 -9.592 1.00 0.00 H new ATOM 878 N LEU A 55 -7.682 1.814 -0.549 1.00 0.00 N ATOM 879 CA LEU A 55 -7.833 1.192 0.755 1.00 0.00 C ATOM 880 C LEU A 55 -9.070 1.721 1.463 1.00 0.00 C ATOM 881 O LEU A 55 -9.401 2.907 1.371 1.00 0.00 O ATOM 882 CB LEU A 55 -6.594 1.442 1.621 1.00 0.00 C ATOM 883 CG LEU A 55 -5.286 0.858 1.082 1.00 0.00 C ATOM 884 CD1 LEU A 55 -4.116 1.278 1.958 1.00 0.00 C ATOM 885 CD2 LEU A 55 -5.371 -0.660 1.004 1.00 0.00 C ATOM 0 H LEU A 55 -7.620 2.832 -0.529 1.00 0.00 H new ATOM 0 HA LEU A 55 -7.946 0.119 0.603 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -6.468 2.518 1.743 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -6.775 1.028 2.613 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.124 1.247 0.077 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -3.194 0.854 1.561 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -4.041 2.365 1.968 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -4.274 0.916 2.974 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -4.432 -1.058 0.619 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -5.556 -1.066 1.999 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.186 -0.945 0.339 1.00 0.00 H new ATOM 897 N GLN A 56 -9.756 0.829 2.157 1.00 0.00 N ATOM 898 CA GLN A 56 -10.901 1.207 2.961 1.00 0.00 C ATOM 899 C GLN A 56 -10.418 1.766 4.294 1.00 0.00 C ATOM 900 O GLN A 56 -9.227 1.688 4.606 1.00 0.00 O ATOM 901 CB GLN A 56 -11.832 0.008 3.176 1.00 0.00 C ATOM 902 CG GLN A 56 -12.365 -0.583 1.877 1.00 0.00 C ATOM 903 CD GLN A 56 -13.320 -1.743 2.098 1.00 0.00 C ATOM 904 OE1 GLN A 56 -13.216 -2.476 3.082 1.00 0.00 O ATOM 905 NE2 GLN A 56 -14.257 -1.920 1.181 1.00 0.00 N ATOM 0 H GLN A 56 -9.537 -0.167 2.178 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.469 1.976 2.438 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -11.296 -0.766 3.726 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -12.672 0.316 3.798 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -12.875 0.197 1.312 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -11.527 -0.921 1.268 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -14.311 -1.292 0.379 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -14.925 -2.685 1.276 1.00 0.00 H new ATOM 914 N ALA A 57 -11.337 2.313 5.078 1.00 0.00 N ATOM 915 CA ALA A 57 -10.988 2.998 6.321 1.00 0.00 C ATOM 916 C ALA A 57 -10.160 2.112 7.254 1.00 0.00 C ATOM 917 O ALA A 57 -9.014 2.435 7.574 1.00 0.00 O ATOM 918 CB ALA A 57 -12.249 3.477 7.022 1.00 0.00 C ATOM 0 H ALA A 57 -12.337 2.297 4.876 1.00 0.00 H new ATOM 0 HA ALA A 57 -10.370 3.858 6.062 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -11.980 3.986 7.947 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -12.787 4.167 6.372 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -12.885 2.622 7.250 1.00 0.00 H new ATOM 924 N GLN A 58 -10.734 0.987 7.669 1.00 0.00 N ATOM 925 CA GLN A 58 -10.067 0.085 8.609 1.00 0.00 C ATOM 926 C GLN A 58 -8.747 -0.450 8.056 1.00 0.00 C ATOM 927 O GLN A 58 -7.866 -0.842 8.822 1.00 0.00 O ATOM 928 CB GLN A 58 -10.984 -1.078 8.987 1.00 0.00 C ATOM 929 CG GLN A 58 -12.163 -0.661 9.849 1.00 0.00 C ATOM 930 CD GLN A 58 -11.738 -0.069 11.181 1.00 0.00 C ATOM 931 OE1 GLN A 58 -10.699 -0.434 11.740 1.00 0.00 O ATOM 932 NE2 GLN A 58 -12.528 0.861 11.687 1.00 0.00 N ATOM 0 H GLN A 58 -11.659 0.676 7.371 1.00 0.00 H new ATOM 0 HA GLN A 58 -9.841 0.668 9.502 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -11.357 -1.548 8.077 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -10.403 -1.831 9.519 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -12.763 0.070 9.307 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -12.800 -1.527 10.028 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -13.377 1.133 11.192 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -12.288 1.307 12.572 1.00 0.00 H new ATOM 941 N GLN A 59 -8.610 -0.449 6.735 1.00 0.00 N ATOM 942 CA GLN A 59 -7.381 -0.907 6.101 1.00 0.00 C ATOM 943 C GLN A 59 -6.261 0.106 6.301 1.00 0.00 C ATOM 944 O GLN A 59 -5.159 -0.254 6.713 1.00 0.00 O ATOM 945 CB GLN A 59 -7.597 -1.163 4.609 1.00 0.00 C ATOM 946 CG GLN A 59 -8.353 -2.447 4.317 1.00 0.00 C ATOM 947 CD GLN A 59 -8.611 -2.653 2.837 1.00 0.00 C ATOM 948 OE1 GLN A 59 -8.796 -1.698 2.087 1.00 0.00 O ATOM 949 NE2 GLN A 59 -8.605 -3.901 2.405 1.00 0.00 N ATOM 0 H GLN A 59 -9.332 -0.137 6.085 1.00 0.00 H new ATOM 0 HA GLN A 59 -7.092 -1.846 6.574 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -8.144 -0.323 4.180 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -6.628 -1.200 4.111 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -7.785 -3.293 4.704 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -9.305 -2.432 4.848 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -8.448 -4.667 3.060 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -8.758 -4.099 1.416 1.00 0.00 H new ATOM 958 N TYR A 60 -6.553 1.379 6.036 1.00 0.00 N ATOM 959 CA TYR A 60 -5.550 2.432 6.178 1.00 0.00 C ATOM 960 C TYR A 60 -5.110 2.579 7.632 1.00 0.00 C ATOM 961 O TYR A 60 -3.999 3.029 7.904 1.00 0.00 O ATOM 962 CB TYR A 60 -6.068 3.776 5.660 1.00 0.00 C ATOM 963 CG TYR A 60 -5.047 4.884 5.812 1.00 0.00 C ATOM 964 CD1 TYR A 60 -3.948 4.956 4.966 1.00 0.00 C ATOM 965 CD2 TYR A 60 -5.162 5.833 6.823 1.00 0.00 C ATOM 966 CE1 TYR A 60 -2.997 5.949 5.115 1.00 0.00 C ATOM 967 CE2 TYR A 60 -4.214 6.825 6.980 1.00 0.00 C ATOM 968 CZ TYR A 60 -3.133 6.877 6.126 1.00 0.00 C ATOM 969 OH TYR A 60 -2.187 7.864 6.283 1.00 0.00 O ATOM 0 H TYR A 60 -7.468 1.704 5.724 1.00 0.00 H new ATOM 0 HA TYR A 60 -4.691 2.136 5.575 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -6.340 3.677 4.609 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -6.976 4.045 6.200 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -3.834 4.225 4.179 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -6.006 5.793 7.496 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -2.153 5.997 4.443 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -4.319 7.556 7.768 1.00 0.00 H new ATOM 0 HH TYR A 60 -2.433 8.435 7.040 1.00 0.00 H new ATOM 979 N HIS A 61 -5.978 2.196 8.563 1.00 0.00 N ATOM 980 CA HIS A 61 -5.640 2.246 9.989 1.00 0.00 C ATOM 981 C HIS A 61 -4.335 1.502 10.281 1.00 0.00 C ATOM 982 O HIS A 61 -3.596 1.870 11.190 1.00 0.00 O ATOM 983 CB HIS A 61 -6.767 1.662 10.846 1.00 0.00 C ATOM 984 CG HIS A 61 -7.873 2.626 11.149 1.00 0.00 C ATOM 985 ND1 HIS A 61 -8.284 2.916 12.430 1.00 0.00 N ATOM 986 CD2 HIS A 61 -8.678 3.344 10.332 1.00 0.00 C ATOM 987 CE1 HIS A 61 -9.289 3.767 12.387 1.00 0.00 C ATOM 988 NE2 HIS A 61 -9.551 4.045 11.127 1.00 0.00 N ATOM 0 H HIS A 61 -6.916 1.849 8.362 1.00 0.00 H new ATOM 0 HA HIS A 61 -5.508 3.297 10.248 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -7.186 0.796 10.334 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -6.345 1.304 11.785 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -8.641 3.362 9.253 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -9.811 4.169 13.243 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -10.281 4.676 10.796 1.00 0.00 H new ATOM 997 N ALA A 62 -4.043 0.472 9.493 1.00 0.00 N ATOM 998 CA ALA A 62 -2.843 -0.331 9.697 1.00 0.00 C ATOM 999 C ALA A 62 -1.704 0.126 8.785 1.00 0.00 C ATOM 1000 O ALA A 62 -0.626 -0.475 8.768 1.00 0.00 O ATOM 1001 CB ALA A 62 -3.158 -1.800 9.463 1.00 0.00 C ATOM 0 H ALA A 62 -4.621 0.174 8.707 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.513 -0.196 10.727 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -2.257 -2.394 9.617 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -3.930 -2.123 10.162 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -3.513 -1.938 8.442 1.00 0.00 H new ATOM 1007 N LEU A 63 -1.947 1.189 8.032 1.00 0.00 N ATOM 1008 CA LEU A 63 -0.959 1.718 7.101 1.00 0.00 C ATOM 1009 C LEU A 63 -0.359 3.015 7.625 1.00 0.00 C ATOM 1010 O LEU A 63 -1.074 3.889 8.119 1.00 0.00 O ATOM 1011 CB LEU A 63 -1.588 1.963 5.725 1.00 0.00 C ATOM 1012 CG LEU A 63 -1.468 0.810 4.721 1.00 0.00 C ATOM 1013 CD1 LEU A 63 -0.007 0.523 4.412 1.00 0.00 C ATOM 1014 CD2 LEU A 63 -2.163 -0.443 5.234 1.00 0.00 C ATOM 0 H LEU A 63 -2.826 1.706 8.048 1.00 0.00 H new ATOM 0 HA LEU A 63 -0.166 0.977 7.003 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -2.645 2.189 5.865 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -1.127 2.849 5.289 1.00 0.00 H new ATOM 0 HG LEU A 63 -1.965 1.114 3.800 1.00 0.00 H new ATOM 0 HD11 LEU A 63 0.059 -0.298 3.698 1.00 0.00 H new ATOM 0 HD12 LEU A 63 0.456 1.413 3.986 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.512 0.248 5.330 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -2.060 -1.242 4.500 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -1.707 -0.753 6.174 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -3.220 -0.232 5.396 1.00 0.00 H new ATOM 1026 N THR A 64 0.954 3.128 7.517 1.00 0.00 N ATOM 1027 CA THR A 64 1.656 4.322 7.943 1.00 0.00 C ATOM 1028 C THR A 64 2.463 4.900 6.782 1.00 0.00 C ATOM 1029 O THR A 64 3.307 4.218 6.203 1.00 0.00 O ATOM 1030 CB THR A 64 2.600 4.017 9.123 1.00 0.00 C ATOM 1031 OG1 THR A 64 1.891 3.304 10.145 1.00 0.00 O ATOM 1032 CG2 THR A 64 3.179 5.301 9.705 1.00 0.00 C ATOM 0 H THR A 64 1.557 2.400 7.135 1.00 0.00 H new ATOM 0 HA THR A 64 0.913 5.050 8.270 1.00 0.00 H new ATOM 0 HB THR A 64 3.421 3.404 8.751 1.00 0.00 H new ATOM 0 HG1 THR A 64 2.497 3.112 10.891 1.00 0.00 H new ATOM 0 HG21 THR A 64 3.841 5.058 10.536 1.00 0.00 H new ATOM 0 HG22 THR A 64 3.742 5.828 8.935 1.00 0.00 H new ATOM 0 HG23 THR A 64 2.369 5.937 10.061 1.00 0.00 H new ATOM 1040 N VAL A 65 2.187 6.147 6.428 1.00 0.00 N ATOM 1041 CA VAL A 65 2.924 6.816 5.363 1.00 0.00 C ATOM 1042 C VAL A 65 4.373 7.061 5.781 1.00 0.00 C ATOM 1043 O VAL A 65 4.639 7.662 6.826 1.00 0.00 O ATOM 1044 CB VAL A 65 2.252 8.149 4.963 1.00 0.00 C ATOM 1045 CG1 VAL A 65 3.155 8.966 4.052 1.00 0.00 C ATOM 1046 CG2 VAL A 65 0.929 7.875 4.275 1.00 0.00 C ATOM 0 H VAL A 65 1.460 6.716 6.861 1.00 0.00 H new ATOM 0 HA VAL A 65 2.915 6.158 4.494 1.00 0.00 H new ATOM 0 HB VAL A 65 2.074 8.727 5.870 1.00 0.00 H new ATOM 0 HG11 VAL A 65 2.657 9.898 3.787 1.00 0.00 H new ATOM 0 HG12 VAL A 65 4.089 9.188 4.569 1.00 0.00 H new ATOM 0 HG13 VAL A 65 3.368 8.398 3.146 1.00 0.00 H new ATOM 0 HG21 VAL A 65 0.461 8.819 3.996 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.101 7.277 3.380 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.272 7.331 4.954 1.00 0.00 H new ATOM 1056 N GLY A 66 5.300 6.585 4.960 1.00 0.00 N ATOM 1057 CA GLY A 66 6.712 6.683 5.278 1.00 0.00 C ATOM 1058 C GLY A 66 7.251 5.400 5.877 1.00 0.00 C ATOM 1059 O GLY A 66 8.461 5.144 5.868 1.00 0.00 O ATOM 0 H GLY A 66 5.097 6.128 4.071 1.00 0.00 H new ATOM 0 HA2 GLY A 66 7.271 6.923 4.374 1.00 0.00 H new ATOM 0 HA3 GLY A 66 6.870 7.504 5.978 1.00 0.00 H new ATOM 1063 N ASP A 67 6.352 4.576 6.386 1.00 0.00 N ATOM 1064 CA ASP A 67 6.755 3.347 7.049 1.00 0.00 C ATOM 1065 C ASP A 67 7.170 2.306 6.022 1.00 0.00 C ATOM 1066 O ASP A 67 6.325 1.688 5.374 1.00 0.00 O ATOM 1067 CB ASP A 67 5.626 2.803 7.927 1.00 0.00 C ATOM 1068 CG ASP A 67 6.077 1.663 8.821 1.00 0.00 C ATOM 1069 OD1 ASP A 67 6.653 1.937 9.895 1.00 0.00 O ATOM 1070 OD2 ASP A 67 5.848 0.490 8.472 1.00 0.00 O ATOM 0 H ASP A 67 5.345 4.733 6.354 1.00 0.00 H new ATOM 0 HA ASP A 67 7.608 3.571 7.690 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.231 3.609 8.545 1.00 0.00 H new ATOM 0 HB3 ASP A 67 4.810 2.460 7.291 1.00 0.00 H new ATOM 1075 N GLN A 68 8.476 2.186 5.818 1.00 0.00 N ATOM 1076 CA GLN A 68 9.031 1.113 4.997 1.00 0.00 C ATOM 1077 C GLN A 68 8.556 -0.247 5.508 1.00 0.00 C ATOM 1078 O GLN A 68 8.712 -0.568 6.689 1.00 0.00 O ATOM 1079 CB GLN A 68 10.562 1.142 5.005 1.00 0.00 C ATOM 1080 CG GLN A 68 11.178 2.399 4.410 1.00 0.00 C ATOM 1081 CD GLN A 68 12.694 2.320 4.358 1.00 0.00 C ATOM 1082 OE1 GLN A 68 13.321 1.658 5.186 1.00 0.00 O ATOM 1083 NE2 GLN A 68 13.296 2.992 3.389 1.00 0.00 N ATOM 0 H GLN A 68 9.173 2.819 6.210 1.00 0.00 H new ATOM 0 HA GLN A 68 8.681 1.267 3.976 1.00 0.00 H new ATOM 0 HB2 GLN A 68 10.908 1.036 6.033 1.00 0.00 H new ATOM 0 HB3 GLN A 68 10.931 0.277 4.454 1.00 0.00 H new ATOM 0 HG2 GLN A 68 10.788 2.552 3.404 1.00 0.00 H new ATOM 0 HG3 GLN A 68 10.880 3.264 5.002 1.00 0.00 H new ATOM 0 HE21 GLN A 68 12.743 3.529 2.721 1.00 0.00 H new ATOM 0 HE22 GLN A 68 14.313 2.972 3.310 1.00 0.00 H new ATOM 1092 N GLY A 69 7.996 -1.045 4.615 1.00 0.00 N ATOM 1093 CA GLY A 69 7.492 -2.347 4.995 1.00 0.00 C ATOM 1094 C GLY A 69 7.316 -3.249 3.797 1.00 0.00 C ATOM 1095 O GLY A 69 7.520 -2.823 2.665 1.00 0.00 O ATOM 0 H GLY A 69 7.881 -0.813 3.628 1.00 0.00 H new ATOM 0 HA2 GLY A 69 8.179 -2.811 5.702 1.00 0.00 H new ATOM 0 HA3 GLY A 69 6.537 -2.232 5.508 1.00 0.00 H new ATOM 1099 N THR A 70 6.936 -4.492 4.034 1.00 0.00 N ATOM 1100 CA THR A 70 6.827 -5.463 2.961 1.00 0.00 C ATOM 1101 C THR A 70 5.430 -5.431 2.350 1.00 0.00 C ATOM 1102 O THR A 70 4.437 -5.235 3.052 1.00 0.00 O ATOM 1103 CB THR A 70 7.147 -6.880 3.475 1.00 0.00 C ATOM 1104 OG1 THR A 70 8.356 -6.842 4.247 1.00 0.00 O ATOM 1105 CG2 THR A 70 7.310 -7.862 2.325 1.00 0.00 C ATOM 0 H THR A 70 6.698 -4.852 4.958 1.00 0.00 H new ATOM 0 HA THR A 70 7.552 -5.200 2.191 1.00 0.00 H new ATOM 0 HB THR A 70 6.315 -7.217 4.093 1.00 0.00 H new ATOM 0 HG1 THR A 70 8.562 -7.742 4.577 1.00 0.00 H new ATOM 0 HG21 THR A 70 7.535 -8.852 2.721 1.00 0.00 H new ATOM 0 HG22 THR A 70 6.386 -7.903 1.748 1.00 0.00 H new ATOM 0 HG23 THR A 70 8.126 -7.535 1.680 1.00 0.00 H new ATOM 1113 N LEU A 71 5.355 -5.637 1.048 1.00 0.00 N ATOM 1114 CA LEU A 71 4.091 -5.593 0.347 1.00 0.00 C ATOM 1115 C LEU A 71 3.791 -6.952 -0.261 1.00 0.00 C ATOM 1116 O LEU A 71 4.559 -7.464 -1.071 1.00 0.00 O ATOM 1117 CB LEU A 71 4.136 -4.528 -0.751 1.00 0.00 C ATOM 1118 CG LEU A 71 2.817 -4.285 -1.485 1.00 0.00 C ATOM 1119 CD1 LEU A 71 1.766 -3.761 -0.522 1.00 0.00 C ATOM 1120 CD2 LEU A 71 3.020 -3.312 -2.637 1.00 0.00 C ATOM 0 H LEU A 71 6.160 -5.837 0.455 1.00 0.00 H new ATOM 0 HA LEU A 71 3.302 -5.337 1.054 1.00 0.00 H new ATOM 0 HB2 LEU A 71 4.464 -3.588 -0.308 1.00 0.00 H new ATOM 0 HB3 LEU A 71 4.891 -4.816 -1.482 1.00 0.00 H new ATOM 0 HG LEU A 71 2.468 -5.233 -1.895 1.00 0.00 H new ATOM 0 HD11 LEU A 71 0.832 -3.593 -1.059 1.00 0.00 H new ATOM 0 HD12 LEU A 71 1.602 -4.491 0.271 1.00 0.00 H new ATOM 0 HD13 LEU A 71 2.108 -2.822 -0.086 1.00 0.00 H new ATOM 0 HD21 LEU A 71 2.071 -3.151 -3.148 1.00 0.00 H new ATOM 0 HD22 LEU A 71 3.390 -2.362 -2.250 1.00 0.00 H new ATOM 0 HD23 LEU A 71 3.745 -3.725 -3.339 1.00 0.00 H new ATOM 1132 N SER A 72 2.689 -7.538 0.170 1.00 0.00 N ATOM 1133 CA SER A 72 2.250 -8.825 -0.334 1.00 0.00 C ATOM 1134 C SER A 72 1.129 -8.628 -1.346 1.00 0.00 C ATOM 1135 O SER A 72 0.011 -8.248 -0.989 1.00 0.00 O ATOM 1136 CB SER A 72 1.779 -9.697 0.829 1.00 0.00 C ATOM 1137 OG SER A 72 2.819 -9.874 1.777 1.00 0.00 O ATOM 0 H SER A 72 2.075 -7.136 0.878 1.00 0.00 H new ATOM 0 HA SER A 72 3.081 -9.325 -0.832 1.00 0.00 H new ATOM 0 HB2 SER A 72 0.917 -9.235 1.310 1.00 0.00 H new ATOM 0 HB3 SER A 72 1.453 -10.667 0.454 1.00 0.00 H new ATOM 0 HG SER A 72 2.457 -10.295 2.585 1.00 0.00 H new ATOM 1143 N TYR A 73 1.437 -8.856 -2.609 1.00 0.00 N ATOM 1144 CA TYR A 73 0.461 -8.678 -3.663 1.00 0.00 C ATOM 1145 C TYR A 73 0.466 -9.873 -4.604 1.00 0.00 C ATOM 1146 O TYR A 73 1.443 -10.620 -4.669 1.00 0.00 O ATOM 1147 CB TYR A 73 0.732 -7.379 -4.433 1.00 0.00 C ATOM 1148 CG TYR A 73 2.117 -7.283 -5.040 1.00 0.00 C ATOM 1149 CD1 TYR A 73 3.188 -6.785 -4.305 1.00 0.00 C ATOM 1150 CD2 TYR A 73 2.351 -7.677 -6.351 1.00 0.00 C ATOM 1151 CE1 TYR A 73 4.450 -6.688 -4.858 1.00 0.00 C ATOM 1152 CE2 TYR A 73 3.610 -7.583 -6.910 1.00 0.00 C ATOM 1153 CZ TYR A 73 4.656 -7.087 -6.160 1.00 0.00 C ATOM 1154 OH TYR A 73 5.912 -6.990 -6.717 1.00 0.00 O ATOM 0 H TYR A 73 2.355 -9.165 -2.928 1.00 0.00 H new ATOM 0 HA TYR A 73 -0.527 -8.606 -3.209 1.00 0.00 H new ATOM 0 HB2 TYR A 73 -0.007 -7.283 -5.229 1.00 0.00 H new ATOM 0 HB3 TYR A 73 0.586 -6.535 -3.759 1.00 0.00 H new ATOM 0 HD1 TYR A 73 3.030 -6.469 -3.284 1.00 0.00 H new ATOM 0 HD2 TYR A 73 1.535 -8.063 -6.943 1.00 0.00 H new ATOM 0 HE1 TYR A 73 5.271 -6.301 -4.272 1.00 0.00 H new ATOM 0 HE2 TYR A 73 3.775 -7.897 -7.930 1.00 0.00 H new ATOM 0 HH TYR A 73 5.886 -7.314 -7.642 1.00 0.00 H new ATOM 1164 N LYS A 74 -0.637 -10.055 -5.306 1.00 0.00 N ATOM 1165 CA LYS A 74 -0.762 -11.130 -6.275 1.00 0.00 C ATOM 1166 C LYS A 74 -1.142 -10.545 -7.623 1.00 0.00 C ATOM 1167 O LYS A 74 -2.251 -10.038 -7.804 1.00 0.00 O ATOM 1168 CB LYS A 74 -1.802 -12.153 -5.809 1.00 0.00 C ATOM 1169 CG LYS A 74 -1.370 -12.904 -4.561 1.00 0.00 C ATOM 1170 CD LYS A 74 -2.460 -13.822 -4.038 1.00 0.00 C ATOM 1171 CE LYS A 74 -1.972 -14.611 -2.832 1.00 0.00 C ATOM 1172 NZ LYS A 74 -3.036 -15.464 -2.247 1.00 0.00 N ATOM 0 H LYS A 74 -1.466 -9.467 -5.222 1.00 0.00 H new ATOM 0 HA LYS A 74 0.193 -11.648 -6.369 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -2.745 -11.642 -5.612 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -1.988 -12.867 -6.611 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -0.479 -13.491 -4.782 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -1.096 -12.189 -3.785 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -3.336 -13.234 -3.763 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -2.772 -14.509 -4.825 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -1.130 -15.237 -3.127 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -1.606 -13.920 -2.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -2.656 -15.981 -1.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -3.830 -14.867 -1.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -3.369 -16.143 -2.961 1.00 0.00 H new ATOM 1186 N GLY A 75 -0.203 -10.592 -8.554 1.00 0.00 N ATOM 1187 CA GLY A 75 -0.412 -9.963 -9.839 1.00 0.00 C ATOM 1188 C GLY A 75 -0.499 -8.458 -9.707 1.00 0.00 C ATOM 1189 O GLY A 75 0.470 -7.801 -9.324 1.00 0.00 O ATOM 0 H GLY A 75 0.699 -11.054 -8.443 1.00 0.00 H new ATOM 0 HA2 GLY A 75 0.405 -10.225 -10.511 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -1.329 -10.344 -10.288 1.00 0.00 H new ATOM 1193 N THR A 76 -1.666 -7.914 -10.004 1.00 0.00 N ATOM 1194 CA THR A 76 -1.886 -6.478 -9.910 1.00 0.00 C ATOM 1195 C THR A 76 -2.802 -6.135 -8.735 1.00 0.00 C ATOM 1196 O THR A 76 -3.216 -4.984 -8.567 1.00 0.00 O ATOM 1197 CB THR A 76 -2.500 -5.931 -11.213 1.00 0.00 C ATOM 1198 OG1 THR A 76 -3.641 -6.719 -11.591 1.00 0.00 O ATOM 1199 CG2 THR A 76 -1.479 -5.941 -12.340 1.00 0.00 C ATOM 0 H THR A 76 -2.480 -8.446 -10.314 1.00 0.00 H new ATOM 0 HA THR A 76 -0.915 -6.011 -9.747 1.00 0.00 H new ATOM 0 HB THR A 76 -2.812 -4.902 -11.034 1.00 0.00 H new ATOM 0 HG1 THR A 76 -4.025 -6.362 -12.419 1.00 0.00 H new ATOM 0 HG21 THR A 76 -1.937 -5.550 -13.249 1.00 0.00 H new ATOM 0 HG22 THR A 76 -0.628 -5.318 -12.065 1.00 0.00 H new ATOM 0 HG23 THR A 76 -1.140 -6.962 -12.515 1.00 0.00 H new ATOM 1207 N ARG A 77 -3.103 -7.134 -7.915 1.00 0.00 N ATOM 1208 CA ARG A 77 -4.053 -6.961 -6.829 1.00 0.00 C ATOM 1209 C ARG A 77 -3.356 -6.936 -5.475 1.00 0.00 C ATOM 1210 O ARG A 77 -2.614 -7.859 -5.121 1.00 0.00 O ATOM 1211 CB ARG A 77 -5.098 -8.079 -6.861 1.00 0.00 C ATOM 1212 CG ARG A 77 -6.256 -7.862 -5.900 1.00 0.00 C ATOM 1213 CD ARG A 77 -7.345 -8.905 -6.101 1.00 0.00 C ATOM 1214 NE ARG A 77 -7.765 -8.975 -7.499 1.00 0.00 N ATOM 1215 CZ ARG A 77 -9.031 -9.069 -7.907 1.00 0.00 C ATOM 1216 NH1 ARG A 77 -10.031 -9.084 -7.031 1.00 0.00 N ATOM 1217 NH2 ARG A 77 -9.288 -9.135 -9.206 1.00 0.00 N ATOM 0 H ARG A 77 -2.703 -8.070 -7.983 1.00 0.00 H new ATOM 0 HA ARG A 77 -4.548 -6.000 -6.968 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -5.490 -8.169 -7.874 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -4.612 -9.025 -6.623 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -5.892 -7.906 -4.873 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -6.672 -6.866 -6.048 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -6.980 -9.881 -5.780 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -8.203 -8.663 -5.473 1.00 0.00 H new ATOM 0 HE ARG A 77 -7.038 -8.950 -8.214 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -9.835 -9.023 -6.032 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -10.994 -9.156 -7.358 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -8.522 -9.114 -9.879 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -10.252 -9.207 -9.532 1.00 0.00 H new ATOM 1231 N PHE A 78 -3.595 -5.861 -4.734 1.00 0.00 N ATOM 1232 CA PHE A 78 -3.090 -5.715 -3.376 1.00 0.00 C ATOM 1233 C PHE A 78 -3.732 -6.748 -2.459 1.00 0.00 C ATOM 1234 O PHE A 78 -4.958 -6.833 -2.370 1.00 0.00 O ATOM 1235 CB PHE A 78 -3.385 -4.300 -2.864 1.00 0.00 C ATOM 1236 CG PHE A 78 -3.088 -4.090 -1.403 1.00 0.00 C ATOM 1237 CD1 PHE A 78 -1.802 -3.811 -0.974 1.00 0.00 C ATOM 1238 CD2 PHE A 78 -4.102 -4.166 -0.460 1.00 0.00 C ATOM 1239 CE1 PHE A 78 -1.532 -3.612 0.367 1.00 0.00 C ATOM 1240 CE2 PHE A 78 -3.836 -3.969 0.881 1.00 0.00 C ATOM 1241 CZ PHE A 78 -2.550 -3.692 1.294 1.00 0.00 C ATOM 0 H PHE A 78 -4.145 -5.066 -5.059 1.00 0.00 H new ATOM 0 HA PHE A 78 -2.012 -5.877 -3.380 1.00 0.00 H new ATOM 0 HB2 PHE A 78 -2.801 -3.587 -3.447 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -4.436 -4.074 -3.044 1.00 0.00 H new ATOM 0 HD1 PHE A 78 -1.000 -3.748 -1.695 1.00 0.00 H new ATOM 0 HD2 PHE A 78 -5.111 -4.382 -0.778 1.00 0.00 H new ATOM 0 HE1 PHE A 78 -0.524 -3.394 0.689 1.00 0.00 H new ATOM 0 HE2 PHE A 78 -4.635 -4.032 1.605 1.00 0.00 H new ATOM 0 HZ PHE A 78 -2.340 -3.538 2.342 1.00 0.00 H new ATOM 1251 N VAL A 79 -2.905 -7.539 -1.791 1.00 0.00 N ATOM 1252 CA VAL A 79 -3.402 -8.527 -0.848 1.00 0.00 C ATOM 1253 C VAL A 79 -3.282 -8.001 0.576 1.00 0.00 C ATOM 1254 O VAL A 79 -4.286 -7.807 1.262 1.00 0.00 O ATOM 1255 CB VAL A 79 -2.646 -9.869 -0.974 1.00 0.00 C ATOM 1256 CG1 VAL A 79 -3.186 -10.891 0.015 1.00 0.00 C ATOM 1257 CG2 VAL A 79 -2.744 -10.399 -2.395 1.00 0.00 C ATOM 0 H VAL A 79 -1.890 -7.515 -1.885 1.00 0.00 H new ATOM 0 HA VAL A 79 -4.451 -8.708 -1.084 1.00 0.00 H new ATOM 0 HB VAL A 79 -1.596 -9.693 -0.739 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -2.638 -11.827 -0.093 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -3.064 -10.514 1.031 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -4.244 -11.065 -0.183 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -2.207 -11.345 -2.468 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -3.791 -10.556 -2.654 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -2.304 -9.677 -3.084 1.00 0.00 H new ATOM 1267 N GLY A 80 -2.053 -7.747 1.009 1.00 0.00 N ATOM 1268 CA GLY A 80 -1.834 -7.261 2.353 1.00 0.00 C ATOM 1269 C GLY A 80 -0.484 -6.595 2.521 1.00 0.00 C ATOM 1270 O GLY A 80 0.464 -6.892 1.790 1.00 0.00 O ATOM 0 H GLY A 80 -1.207 -7.869 0.453 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -2.620 -6.551 2.611 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -1.914 -8.093 3.053 1.00 0.00 H new ATOM 1274 N PHE A 81 -0.403 -5.690 3.481 1.00 0.00 N ATOM 1275 CA PHE A 81 0.842 -5.009 3.795 1.00 0.00 C ATOM 1276 C PHE A 81 1.450 -5.620 5.049 1.00 0.00 C ATOM 1277 O PHE A 81 0.903 -5.486 6.144 1.00 0.00 O ATOM 1278 CB PHE A 81 0.596 -3.509 3.997 1.00 0.00 C ATOM 1279 CG PHE A 81 1.852 -2.711 4.235 1.00 0.00 C ATOM 1280 CD1 PHE A 81 2.641 -2.303 3.170 1.00 0.00 C ATOM 1281 CD2 PHE A 81 2.239 -2.364 5.521 1.00 0.00 C ATOM 1282 CE1 PHE A 81 3.791 -1.566 3.383 1.00 0.00 C ATOM 1283 CE2 PHE A 81 3.389 -1.628 5.739 1.00 0.00 C ATOM 1284 CZ PHE A 81 4.165 -1.228 4.670 1.00 0.00 C ATOM 0 H PHE A 81 -1.193 -5.408 4.062 1.00 0.00 H new ATOM 0 HA PHE A 81 1.536 -5.131 2.963 1.00 0.00 H new ATOM 0 HB2 PHE A 81 0.086 -3.113 3.119 1.00 0.00 H new ATOM 0 HB3 PHE A 81 -0.076 -3.372 4.844 1.00 0.00 H new ATOM 0 HD1 PHE A 81 2.354 -2.564 2.162 1.00 0.00 H new ATOM 0 HD2 PHE A 81 1.635 -2.672 6.362 1.00 0.00 H new ATOM 0 HE1 PHE A 81 4.397 -1.255 2.545 1.00 0.00 H new ATOM 0 HE2 PHE A 81 3.680 -1.366 6.746 1.00 0.00 H new ATOM 0 HZ PHE A 81 5.063 -0.652 4.839 1.00 0.00 H new ATOM 1294 N VAL A 82 2.574 -6.293 4.885 1.00 0.00 N ATOM 1295 CA VAL A 82 3.199 -7.000 5.988 1.00 0.00 C ATOM 1296 C VAL A 82 4.406 -6.230 6.507 1.00 0.00 C ATOM 1297 O VAL A 82 5.466 -6.208 5.880 1.00 0.00 O ATOM 1298 CB VAL A 82 3.635 -8.425 5.578 1.00 0.00 C ATOM 1299 CG1 VAL A 82 4.234 -9.167 6.765 1.00 0.00 C ATOM 1300 CG2 VAL A 82 2.458 -9.200 5.005 1.00 0.00 C ATOM 0 H VAL A 82 3.073 -6.365 3.998 1.00 0.00 H new ATOM 0 HA VAL A 82 2.454 -7.082 6.779 1.00 0.00 H new ATOM 0 HB VAL A 82 4.400 -8.339 4.806 1.00 0.00 H new ATOM 0 HG11 VAL A 82 4.534 -10.168 6.455 1.00 0.00 H new ATOM 0 HG12 VAL A 82 5.105 -8.624 7.131 1.00 0.00 H new ATOM 0 HG13 VAL A 82 3.492 -9.241 7.560 1.00 0.00 H new ATOM 0 HG21 VAL A 82 2.784 -10.201 4.722 1.00 0.00 H new ATOM 0 HG22 VAL A 82 1.671 -9.274 5.755 1.00 0.00 H new ATOM 0 HG23 VAL A 82 2.074 -8.682 4.126 1.00 0.00 H new ATOM 1310 N SER A 83 4.236 -5.578 7.640 1.00 0.00 N ATOM 1311 CA SER A 83 5.331 -4.882 8.285 1.00 0.00 C ATOM 1312 C SER A 83 6.235 -5.885 9.000 1.00 0.00 C ATOM 1313 O SER A 83 5.817 -6.552 9.946 1.00 0.00 O ATOM 1314 CB SER A 83 4.773 -3.838 9.255 1.00 0.00 C ATOM 1315 OG SER A 83 3.569 -4.297 9.853 1.00 0.00 O ATOM 0 H SER A 83 3.346 -5.516 8.135 1.00 0.00 H new ATOM 0 HA SER A 83 5.933 -4.365 7.538 1.00 0.00 H new ATOM 0 HB2 SER A 83 5.510 -3.624 10.029 1.00 0.00 H new ATOM 0 HB3 SER A 83 4.588 -2.904 8.724 1.00 0.00 H new ATOM 0 HG SER A 83 3.690 -5.218 10.167 1.00 0.00 H new