USER MOD reduce.3.24.130724 H: found=0, std=0, add=509, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 510 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 GLN : amide:sc= -0.0126 K(o=-0.013,f=-4.2!) USER MOD Set 1.2: A 67 TYR OH : rot 150:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 163:sc=-0.000604 (180deg=-0.101) USER MOD Single : A 15 LYS NZ :NH3+ 149:sc= -0.157 (180deg=-0.772) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0229 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.14 K(o=-0.14,f=-0.96) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 40 ASN : amide:sc= -0.0248 X(o=-0.025,f=-0.21) USER MOD Single : A 42 ASN : amide:sc= 0.938 K(o=0.94,f=-6.4!) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 170:sc= -0.0154 (180deg=-0.194) USER MOD Single : A 47 SER OG : rot -11:sc= 0.19 USER MOD Single : A 49 MET CE :methyl 172:sc= -0.251 (180deg=-0.353) USER MOD Single : A 51 THR OG1 : rot 77:sc= 0.901 USER MOD Single : A 52 LYS NZ :NH3+ 141:sc= -0.0271 (180deg=-0.2) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 0.685 K(o=0.69,f=-5.6!) USER MOD Single : A 62 LYS NZ :NH3+ -158:sc= -0.0972 (180deg=-0.501) USER MOD Single : A 63 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl -123:sc= 0 (180deg=-0.0223) USER MOD Single : A 68 CYS SG : rot -8:sc= -1.13! USER MOD ----------------------------------------------------------------- ATOM 130 N GLU A 9 -11.906 1.171 3.538 1.00 0.41 N ATOM 131 CA GLU A 9 -10.994 0.843 4.632 1.00 0.38 C ATOM 132 C GLU A 9 -9.704 0.242 4.060 1.00 0.34 C ATOM 133 O GLU A 9 -8.623 0.387 4.633 1.00 0.43 O ATOM 134 CB GLU A 9 -11.655 -0.150 5.599 1.00 0.42 C ATOM 135 CG GLU A 9 -12.740 0.467 6.475 1.00 0.62 C ATOM 136 CD GLU A 9 -13.062 -0.378 7.691 1.00 1.46 C ATOM 137 OE1 GLU A 9 -13.780 -1.385 7.540 1.00 2.19 O ATOM 138 OE2 GLU A 9 -12.578 -0.050 8.792 1.00 2.23 O ATOM 0 HA GLU A 9 -10.755 1.753 5.182 1.00 0.38 H new ATOM 0 HB2 GLU A 9 -12.088 -0.968 5.024 1.00 0.42 H new ATOM 0 HB3 GLU A 9 -10.887 -0.583 6.240 1.00 0.42 H new ATOM 0 HG2 GLU A 9 -12.419 1.457 6.800 1.00 0.62 H new ATOM 0 HG3 GLU A 9 -13.645 0.604 5.883 1.00 0.62 H new ATOM 145 N LEU A 10 -9.835 -0.430 2.911 1.00 0.28 N ATOM 146 CA LEU A 10 -8.702 -1.054 2.223 1.00 0.29 C ATOM 147 C LEU A 10 -7.730 0.000 1.677 1.00 0.26 C ATOM 148 O LEU A 10 -6.519 -0.202 1.699 1.00 0.30 O ATOM 149 CB LEU A 10 -9.208 -1.957 1.082 1.00 0.35 C ATOM 150 CG LEU A 10 -8.132 -2.523 0.138 1.00 0.35 C ATOM 151 CD1 LEU A 10 -7.080 -3.298 0.916 1.00 0.60 C ATOM 152 CD2 LEU A 10 -8.765 -3.407 -0.929 1.00 1.01 C ATOM 0 H LEU A 10 -10.728 -0.556 2.434 1.00 0.28 H new ATOM 0 HA LEU A 10 -8.161 -1.663 2.947 1.00 0.29 H new ATOM 0 HB2 LEU A 10 -9.752 -2.793 1.522 1.00 0.35 H new ATOM 0 HB3 LEU A 10 -9.923 -1.389 0.486 1.00 0.35 H new ATOM 0 HG LEU A 10 -7.641 -1.684 -0.355 1.00 0.35 H new ATOM 0 HD11 LEU A 10 -6.331 -3.688 0.226 1.00 0.60 H new ATOM 0 HD12 LEU A 10 -6.600 -2.636 1.637 1.00 0.60 H new ATOM 0 HD13 LEU A 10 -7.554 -4.126 1.443 1.00 0.60 H new ATOM 0 HD21 LEU A 10 -7.988 -3.797 -1.586 1.00 1.01 H new ATOM 0 HD22 LEU A 10 -9.287 -4.236 -0.452 1.00 1.01 H new ATOM 0 HD23 LEU A 10 -9.474 -2.821 -1.514 1.00 1.01 H new ATOM 164 N VAL A 11 -8.263 1.122 1.177 1.00 0.26 N ATOM 165 CA VAL A 11 -7.431 2.188 0.617 1.00 0.29 C ATOM 166 C VAL A 11 -6.681 2.942 1.716 1.00 0.29 C ATOM 167 O VAL A 11 -5.461 3.032 1.668 1.00 0.37 O ATOM 168 CB VAL A 11 -8.265 3.185 -0.233 1.00 0.36 C ATOM 169 CG1 VAL A 11 -7.427 4.388 -0.663 1.00 0.43 C ATOM 170 CG2 VAL A 11 -8.856 2.481 -1.451 1.00 0.49 C ATOM 0 H VAL A 11 -9.265 1.312 1.150 1.00 0.26 H new ATOM 0 HA VAL A 11 -6.704 1.707 -0.038 1.00 0.29 H new ATOM 0 HB VAL A 11 -9.081 3.554 0.389 1.00 0.36 H new ATOM 0 HG11 VAL A 11 -8.041 5.066 -1.256 1.00 0.43 H new ATOM 0 HG12 VAL A 11 -7.060 4.910 0.221 1.00 0.43 H new ATOM 0 HG13 VAL A 11 -6.581 4.047 -1.261 1.00 0.43 H new ATOM 0 HG21 VAL A 11 -9.438 3.193 -2.036 1.00 0.49 H new ATOM 0 HG22 VAL A 11 -8.050 2.079 -2.065 1.00 0.49 H new ATOM 0 HG23 VAL A 11 -9.503 1.667 -1.123 1.00 0.49 H new ATOM 180 N LYS A 12 -7.404 3.448 2.723 1.00 0.26 N ATOM 181 CA LYS A 12 -6.782 4.179 3.837 1.00 0.30 C ATOM 182 C LYS A 12 -5.653 3.362 4.472 1.00 0.27 C ATOM 183 O LYS A 12 -4.538 3.858 4.650 1.00 0.32 O ATOM 184 CB LYS A 12 -7.837 4.576 4.874 1.00 0.38 C ATOM 185 CG LYS A 12 -8.663 3.434 5.429 1.00 1.15 C ATOM 186 CD LYS A 12 -7.991 2.834 6.652 1.00 2.01 C ATOM 187 CE LYS A 12 -8.635 3.296 7.960 1.00 2.92 C ATOM 188 NZ LYS A 12 -10.007 2.744 8.141 1.00 3.46 N ATOM 0 H LYS A 12 -8.418 3.365 2.790 1.00 0.26 H new ATOM 0 HA LYS A 12 -6.338 5.093 3.441 1.00 0.30 H new ATOM 0 HB2 LYS A 12 -7.337 5.077 5.703 1.00 0.38 H new ATOM 0 HB3 LYS A 12 -8.511 5.304 4.422 1.00 0.38 H new ATOM 0 HG2 LYS A 12 -9.658 3.792 5.693 1.00 1.15 H new ATOM 0 HG3 LYS A 12 -8.793 2.667 4.665 1.00 1.15 H new ATOM 0 HD2 LYS A 12 -8.038 1.747 6.592 1.00 2.01 H new ATOM 0 HD3 LYS A 12 -6.936 3.108 6.654 1.00 2.01 H new ATOM 0 HE2 LYS A 12 -8.009 2.990 8.798 1.00 2.92 H new ATOM 0 HE3 LYS A 12 -8.679 4.385 7.976 1.00 2.92 H new ATOM 0 HZ1 LYS A 12 -10.289 2.836 9.138 1.00 3.46 H new ATOM 0 HZ2 LYS A 12 -10.675 3.270 7.542 1.00 3.46 H new ATOM 0 HZ3 LYS A 12 -10.016 1.740 7.870 1.00 3.46 H new ATOM 202 N ALA A 13 -5.936 2.079 4.687 1.00 0.25 N ATOM 203 CA ALA A 13 -4.953 1.127 5.218 1.00 0.26 C ATOM 204 C ALA A 13 -3.762 0.963 4.254 1.00 0.22 C ATOM 205 O ALA A 13 -2.609 1.049 4.673 1.00 0.22 O ATOM 206 CB ALA A 13 -5.611 -0.225 5.491 1.00 0.30 C ATOM 0 H ALA A 13 -6.850 1.667 4.500 1.00 0.25 H new ATOM 0 HA ALA A 13 -4.572 1.525 6.158 1.00 0.26 H new ATOM 0 HB1 ALA A 13 -4.868 -0.919 5.884 1.00 0.30 H new ATOM 0 HB2 ALA A 13 -6.412 -0.099 6.220 1.00 0.30 H new ATOM 0 HB3 ALA A 13 -6.024 -0.623 4.564 1.00 0.30 H new ATOM 212 N PHE A 14 -4.062 0.765 2.955 1.00 0.21 N ATOM 213 CA PHE A 14 -3.036 0.623 1.894 1.00 0.19 C ATOM 214 C PHE A 14 -2.048 1.796 1.915 1.00 0.17 C ATOM 215 O PHE A 14 -0.855 1.616 2.176 1.00 0.21 O ATOM 216 CB PHE A 14 -3.718 0.532 0.512 1.00 0.19 C ATOM 217 CG PHE A 14 -2.808 0.083 -0.605 1.00 0.17 C ATOM 218 CD1 PHE A 14 -2.622 -1.267 -0.868 1.00 1.22 C ATOM 219 CD2 PHE A 14 -2.149 1.010 -1.401 1.00 1.16 C ATOM 220 CE1 PHE A 14 -1.794 -1.680 -1.890 1.00 1.21 C ATOM 221 CE2 PHE A 14 -1.317 0.595 -2.427 1.00 1.17 C ATOM 222 CZ PHE A 14 -1.136 -0.750 -2.665 1.00 0.16 C ATOM 0 H PHE A 14 -5.019 0.699 2.609 1.00 0.21 H new ATOM 0 HA PHE A 14 -2.477 -0.293 2.084 1.00 0.19 H new ATOM 0 HB2 PHE A 14 -4.558 -0.159 0.580 1.00 0.19 H new ATOM 0 HB3 PHE A 14 -4.129 1.509 0.258 1.00 0.19 H new ATOM 0 HD1 PHE A 14 -3.132 -2.003 -0.265 1.00 1.22 H new ATOM 0 HD2 PHE A 14 -2.287 2.065 -1.218 1.00 1.16 H new ATOM 0 HE1 PHE A 14 -1.661 -2.734 -2.083 1.00 1.21 H new ATOM 0 HE2 PHE A 14 -0.810 1.325 -3.040 1.00 1.17 H new ATOM 0 HZ PHE A 14 -0.479 -1.075 -3.458 1.00 0.16 H new ATOM 232 N LYS A 15 -2.580 3.009 1.706 1.00 0.17 N ATOM 233 CA LYS A 15 -1.789 4.255 1.737 1.00 0.17 C ATOM 234 C LYS A 15 -0.918 4.354 3.001 1.00 0.14 C ATOM 235 O LYS A 15 0.253 4.722 2.928 1.00 0.14 O ATOM 236 CB LYS A 15 -2.725 5.480 1.681 1.00 0.25 C ATOM 237 CG LYS A 15 -3.833 5.379 0.638 1.00 0.64 C ATOM 238 CD LYS A 15 -3.371 5.840 -0.736 1.00 0.58 C ATOM 239 CE LYS A 15 -4.347 6.821 -1.390 1.00 0.82 C ATOM 240 NZ LYS A 15 -4.670 7.989 -0.524 1.00 0.93 N ATOM 0 H LYS A 15 -3.570 3.157 1.511 1.00 0.17 H new ATOM 0 HA LYS A 15 -1.133 4.239 0.867 1.00 0.17 H new ATOM 0 HB2 LYS A 15 -3.178 5.621 2.662 1.00 0.25 H new ATOM 0 HB3 LYS A 15 -2.128 6.369 1.475 1.00 0.25 H new ATOM 0 HG2 LYS A 15 -4.179 4.347 0.576 1.00 0.64 H new ATOM 0 HG3 LYS A 15 -4.684 5.982 0.955 1.00 0.64 H new ATOM 0 HD2 LYS A 15 -2.393 6.313 -0.646 1.00 0.58 H new ATOM 0 HD3 LYS A 15 -3.247 4.972 -1.383 1.00 0.58 H new ATOM 0 HE2 LYS A 15 -3.920 7.178 -2.327 1.00 0.82 H new ATOM 0 HE3 LYS A 15 -5.269 6.295 -1.639 1.00 0.82 H new ATOM 0 HZ1 LYS A 15 -4.862 8.820 -1.119 1.00 0.93 H new ATOM 0 HZ2 LYS A 15 -5.510 7.774 0.050 1.00 0.93 H new ATOM 0 HZ3 LYS A 15 -3.864 8.190 0.102 1.00 0.93 H new ATOM 254 N ALA A 16 -1.512 4.022 4.153 1.00 0.15 N ATOM 255 CA ALA A 16 -0.819 4.071 5.447 1.00 0.16 C ATOM 256 C ALA A 16 0.357 3.084 5.509 1.00 0.15 C ATOM 257 O ALA A 16 1.442 3.444 5.965 1.00 0.18 O ATOM 258 CB ALA A 16 -1.798 3.810 6.586 1.00 0.20 C ATOM 0 H ALA A 16 -2.482 3.713 4.216 1.00 0.15 H new ATOM 0 HA ALA A 16 -0.406 5.074 5.558 1.00 0.16 H new ATOM 0 HB1 ALA A 16 -1.268 3.850 7.538 1.00 0.20 H new ATOM 0 HB2 ALA A 16 -2.580 4.569 6.574 1.00 0.20 H new ATOM 0 HB3 ALA A 16 -2.247 2.824 6.462 1.00 0.20 H new ATOM 264 N LEU A 17 0.148 1.850 5.021 1.00 0.15 N ATOM 265 CA LEU A 17 1.209 0.823 4.990 1.00 0.17 C ATOM 266 C LEU A 17 2.448 1.328 4.242 1.00 0.15 C ATOM 267 O LEU A 17 3.579 1.172 4.708 1.00 0.19 O ATOM 268 CB LEU A 17 0.701 -0.466 4.313 1.00 0.21 C ATOM 269 CG LEU A 17 -0.366 -1.259 5.074 1.00 0.25 C ATOM 270 CD1 LEU A 17 -0.364 -2.715 4.632 1.00 0.27 C ATOM 271 CD2 LEU A 17 -0.168 -1.155 6.574 1.00 0.33 C ATOM 0 H LEU A 17 -0.746 1.537 4.642 1.00 0.15 H new ATOM 0 HA LEU A 17 1.482 0.608 6.023 1.00 0.17 H new ATOM 0 HB2 LEU A 17 0.298 -0.203 3.335 1.00 0.21 H new ATOM 0 HB3 LEU A 17 1.555 -1.121 4.140 1.00 0.21 H new ATOM 0 HG LEU A 17 -1.337 -0.824 4.837 1.00 0.25 H new ATOM 0 HD11 LEU A 17 -1.128 -3.264 5.183 1.00 0.27 H new ATOM 0 HD12 LEU A 17 -0.576 -2.771 3.564 1.00 0.27 H new ATOM 0 HD13 LEU A 17 0.613 -3.155 4.832 1.00 0.27 H new ATOM 0 HD21 LEU A 17 -0.942 -1.729 7.084 1.00 0.33 H new ATOM 0 HD22 LEU A 17 0.812 -1.551 6.840 1.00 0.33 H new ATOM 0 HD23 LEU A 17 -0.232 -0.110 6.878 1.00 0.33 H new ATOM 283 N LEU A 18 2.212 1.946 3.083 1.00 0.12 N ATOM 284 CA LEU A 18 3.290 2.502 2.254 1.00 0.12 C ATOM 285 C LEU A 18 3.970 3.700 2.931 1.00 0.13 C ATOM 286 O LEU A 18 5.194 3.762 3.020 1.00 0.15 O ATOM 287 CB LEU A 18 2.736 2.948 0.892 1.00 0.12 C ATOM 288 CG LEU A 18 1.936 1.894 0.114 1.00 0.13 C ATOM 289 CD1 LEU A 18 1.057 2.569 -0.931 1.00 0.22 C ATOM 290 CD2 LEU A 18 2.873 0.890 -0.542 1.00 0.15 C ATOM 0 H LEU A 18 1.278 2.076 2.693 1.00 0.12 H new ATOM 0 HA LEU A 18 4.031 1.714 2.119 1.00 0.12 H new ATOM 0 HB2 LEU A 18 2.098 3.817 1.049 1.00 0.12 H new ATOM 0 HB3 LEU A 18 3.571 3.273 0.271 1.00 0.12 H new ATOM 0 HG LEU A 18 1.295 1.356 0.813 1.00 0.13 H new ATOM 0 HD11 LEU A 18 0.494 1.812 -1.477 1.00 0.22 H new ATOM 0 HD12 LEU A 18 0.364 3.251 -0.438 1.00 0.22 H new ATOM 0 HD13 LEU A 18 1.683 3.128 -1.627 1.00 0.22 H new ATOM 0 HD21 LEU A 18 2.288 0.150 -1.089 1.00 0.15 H new ATOM 0 HD22 LEU A 18 3.538 1.410 -1.232 1.00 0.15 H new ATOM 0 HD23 LEU A 18 3.465 0.390 0.225 1.00 0.15 H new ATOM 302 N LYS A 19 3.163 4.662 3.385 1.00 0.17 N ATOM 303 CA LYS A 19 3.676 5.886 4.014 1.00 0.21 C ATOM 304 C LYS A 19 4.486 5.609 5.294 1.00 0.24 C ATOM 305 O LYS A 19 5.383 6.383 5.636 1.00 0.32 O ATOM 306 CB LYS A 19 2.523 6.847 4.309 1.00 0.23 C ATOM 307 CG LYS A 19 1.902 7.454 3.055 1.00 0.25 C ATOM 308 CD LYS A 19 0.737 8.369 3.413 1.00 0.38 C ATOM 309 CE LYS A 19 0.173 9.089 2.194 1.00 0.80 C ATOM 310 NZ LYS A 19 -1.115 9.764 2.496 1.00 1.39 N ATOM 0 H LYS A 19 2.145 4.618 3.329 1.00 0.17 H new ATOM 0 HA LYS A 19 4.364 6.345 3.304 1.00 0.21 H new ATOM 0 HB2 LYS A 19 1.751 6.316 4.867 1.00 0.23 H new ATOM 0 HB3 LYS A 19 2.885 7.650 4.951 1.00 0.23 H new ATOM 0 HG2 LYS A 19 2.657 8.018 2.507 1.00 0.25 H new ATOM 0 HG3 LYS A 19 1.556 6.659 2.395 1.00 0.25 H new ATOM 0 HD2 LYS A 19 -0.052 7.782 3.883 1.00 0.38 H new ATOM 0 HD3 LYS A 19 1.067 9.105 4.146 1.00 0.38 H new ATOM 0 HE2 LYS A 19 0.895 9.826 1.841 1.00 0.80 H new ATOM 0 HE3 LYS A 19 0.027 8.373 1.385 1.00 0.80 H new ATOM 0 HZ1 LYS A 19 -1.465 10.242 1.641 1.00 1.39 H new ATOM 0 HZ2 LYS A 19 -1.812 9.058 2.808 1.00 1.39 H new ATOM 0 HZ3 LYS A 19 -0.971 10.465 3.250 1.00 1.39 H new ATOM 324 N GLU A 20 4.189 4.504 5.987 1.00 0.26 N ATOM 325 CA GLU A 20 4.943 4.123 7.189 1.00 0.30 C ATOM 326 C GLU A 20 6.310 3.514 6.819 1.00 0.27 C ATOM 327 O GLU A 20 7.205 3.435 7.664 1.00 0.30 O ATOM 328 CB GLU A 20 4.126 3.152 8.057 1.00 0.39 C ATOM 329 CG GLU A 20 3.029 3.847 8.865 1.00 0.48 C ATOM 330 CD GLU A 20 2.522 3.011 10.019 1.00 1.05 C ATOM 331 OE1 GLU A 20 2.083 1.872 9.783 1.00 1.76 O ATOM 332 OE2 GLU A 20 2.558 3.496 11.165 1.00 1.75 O ATOM 0 H GLU A 20 3.437 3.861 5.739 1.00 0.26 H new ATOM 0 HA GLU A 20 5.129 5.026 7.770 1.00 0.30 H new ATOM 0 HB2 GLU A 20 3.673 2.395 7.417 1.00 0.39 H new ATOM 0 HB3 GLU A 20 4.798 2.632 8.740 1.00 0.39 H new ATOM 0 HG2 GLU A 20 3.413 4.792 9.250 1.00 0.48 H new ATOM 0 HG3 GLU A 20 2.196 4.087 8.204 1.00 0.48 H new ATOM 339 N GLU A 21 6.464 3.118 5.546 1.00 0.24 N ATOM 340 CA GLU A 21 7.730 2.593 5.010 1.00 0.26 C ATOM 341 C GLU A 21 8.167 1.288 5.695 1.00 0.28 C ATOM 342 O GLU A 21 9.219 1.240 6.338 1.00 0.42 O ATOM 343 CB GLU A 21 8.841 3.660 5.115 1.00 0.28 C ATOM 344 CG GLU A 21 8.416 5.040 4.613 1.00 0.33 C ATOM 345 CD GLU A 21 9.521 6.075 4.694 1.00 0.44 C ATOM 346 OE1 GLU A 21 10.321 6.018 5.648 1.00 1.19 O ATOM 347 OE2 GLU A 21 9.557 6.976 3.835 1.00 1.17 O ATOM 0 H GLU A 21 5.712 3.153 4.857 1.00 0.24 H new ATOM 0 HA GLU A 21 7.558 2.355 3.960 1.00 0.26 H new ATOM 0 HB2 GLU A 21 9.156 3.743 6.155 1.00 0.28 H new ATOM 0 HB3 GLU A 21 9.708 3.327 4.545 1.00 0.28 H new ATOM 0 HG2 GLU A 21 8.082 4.956 3.579 1.00 0.33 H new ATOM 0 HG3 GLU A 21 7.562 5.384 5.197 1.00 0.33 H new ATOM 354 N LYS A 22 7.374 0.224 5.525 1.00 0.24 N ATOM 355 CA LYS A 22 7.695 -1.084 6.119 1.00 0.27 C ATOM 356 C LYS A 22 7.362 -2.253 5.174 1.00 0.33 C ATOM 357 O LYS A 22 7.115 -3.371 5.632 1.00 0.74 O ATOM 358 CB LYS A 22 6.968 -1.251 7.470 1.00 0.37 C ATOM 359 CG LYS A 22 5.532 -0.744 7.482 1.00 0.95 C ATOM 360 CD LYS A 22 4.689 -1.458 8.536 1.00 1.24 C ATOM 361 CE LYS A 22 3.991 -0.473 9.463 1.00 1.69 C ATOM 362 NZ LYS A 22 4.927 0.114 10.462 1.00 2.44 N ATOM 0 H LYS A 22 6.509 0.240 4.984 1.00 0.24 H new ATOM 0 HA LYS A 22 8.772 -1.109 6.288 1.00 0.27 H new ATOM 0 HB2 LYS A 22 6.969 -2.307 7.741 1.00 0.37 H new ATOM 0 HB3 LYS A 22 7.532 -0.724 8.239 1.00 0.37 H new ATOM 0 HG2 LYS A 22 5.526 0.328 7.677 1.00 0.95 H new ATOM 0 HG3 LYS A 22 5.086 -0.891 6.498 1.00 0.95 H new ATOM 0 HD2 LYS A 22 3.945 -2.084 8.043 1.00 1.24 H new ATOM 0 HD3 LYS A 22 5.325 -2.121 9.122 1.00 1.24 H new ATOM 0 HE2 LYS A 22 3.544 0.326 8.872 1.00 1.69 H new ATOM 0 HE3 LYS A 22 3.177 -0.979 9.982 1.00 1.69 H new ATOM 0 HZ1 LYS A 22 4.411 0.779 11.073 1.00 2.44 H new ATOM 0 HZ2 LYS A 22 5.335 -0.645 11.044 1.00 2.44 H new ATOM 0 HZ3 LYS A 22 5.690 0.619 9.968 1.00 2.44 H new ATOM 376 N PHE A 23 7.388 -2.010 3.857 1.00 0.25 N ATOM 377 CA PHE A 23 7.122 -3.067 2.867 1.00 0.25 C ATOM 378 C PHE A 23 7.992 -2.871 1.631 1.00 0.23 C ATOM 379 O PHE A 23 7.960 -1.817 1.003 1.00 0.30 O ATOM 380 CB PHE A 23 5.643 -3.099 2.467 1.00 0.36 C ATOM 381 CG PHE A 23 4.723 -3.270 3.645 1.00 0.34 C ATOM 382 CD1 PHE A 23 4.494 -4.527 4.175 1.00 1.25 C ATOM 383 CD2 PHE A 23 4.160 -2.173 4.268 1.00 1.22 C ATOM 384 CE1 PHE A 23 3.684 -4.692 5.277 1.00 1.27 C ATOM 385 CE2 PHE A 23 3.348 -2.331 5.376 1.00 1.21 C ATOM 386 CZ PHE A 23 3.109 -3.591 5.881 1.00 0.35 C ATOM 0 H PHE A 23 7.589 -1.096 3.452 1.00 0.25 H new ATOM 0 HA PHE A 23 7.369 -4.023 3.330 1.00 0.25 H new ATOM 0 HB2 PHE A 23 5.392 -2.174 1.947 1.00 0.36 H new ATOM 0 HB3 PHE A 23 5.480 -3.915 1.763 1.00 0.36 H new ATOM 0 HD1 PHE A 23 4.956 -5.390 3.719 1.00 1.25 H new ATOM 0 HD2 PHE A 23 4.356 -1.182 3.886 1.00 1.22 H new ATOM 0 HE1 PHE A 23 3.499 -5.681 5.668 1.00 1.27 H new ATOM 0 HE2 PHE A 23 2.901 -1.467 5.846 1.00 1.21 H new ATOM 0 HZ PHE A 23 2.474 -3.717 6.746 1.00 0.35 H new ATOM 396 N SER A 24 8.758 -3.899 1.286 1.00 0.22 N ATOM 397 CA SER A 24 9.687 -3.850 0.139 1.00 0.27 C ATOM 398 C SER A 24 9.108 -4.521 -1.113 1.00 0.26 C ATOM 399 O SER A 24 9.584 -4.272 -2.223 1.00 0.44 O ATOM 400 CB SER A 24 11.049 -4.476 0.515 1.00 0.37 C ATOM 401 OG SER A 24 10.933 -5.408 1.583 1.00 1.04 O ATOM 0 H SER A 24 8.761 -4.790 1.783 1.00 0.22 H new ATOM 0 HA SER A 24 9.837 -2.799 -0.106 1.00 0.27 H new ATOM 0 HB2 SER A 24 11.471 -4.975 -0.357 1.00 0.37 H new ATOM 0 HB3 SER A 24 11.745 -3.686 0.798 1.00 0.37 H new ATOM 0 HG SER A 24 11.815 -5.782 1.788 1.00 1.04 H new ATOM 407 N SER A 25 8.081 -5.353 -0.938 1.00 0.21 N ATOM 408 CA SER A 25 7.436 -6.039 -2.060 1.00 0.22 C ATOM 409 C SER A 25 5.910 -5.986 -1.927 1.00 0.20 C ATOM 410 O SER A 25 5.373 -5.697 -0.854 1.00 0.24 O ATOM 411 CB SER A 25 7.923 -7.499 -2.154 1.00 0.31 C ATOM 412 OG SER A 25 7.958 -8.127 -0.878 1.00 0.43 O ATOM 0 H SER A 25 7.676 -5.569 -0.027 1.00 0.21 H new ATOM 0 HA SER A 25 7.714 -5.524 -2.979 1.00 0.22 H new ATOM 0 HB2 SER A 25 7.265 -8.060 -2.817 1.00 0.31 H new ATOM 0 HB3 SER A 25 8.918 -7.522 -2.598 1.00 0.31 H new ATOM 0 HG SER A 25 8.270 -9.051 -0.977 1.00 0.43 H new ATOM 418 N GLN A 26 5.223 -6.252 -3.040 1.00 0.22 N ATOM 419 CA GLN A 26 3.754 -6.265 -3.091 1.00 0.23 C ATOM 420 C GLN A 26 3.181 -7.356 -2.169 1.00 0.27 C ATOM 421 O GLN A 26 2.431 -7.059 -1.245 1.00 0.44 O ATOM 422 CB GLN A 26 3.295 -6.486 -4.538 1.00 0.33 C ATOM 423 CG GLN A 26 3.946 -5.540 -5.553 1.00 0.48 C ATOM 424 CD GLN A 26 5.197 -6.112 -6.214 1.00 0.76 C ATOM 425 OE1 GLN A 26 5.760 -7.106 -5.753 1.00 1.53 O ATOM 426 NE2 GLN A 26 5.641 -5.485 -7.292 1.00 0.81 N ATOM 0 H GLN A 26 5.667 -6.465 -3.933 1.00 0.22 H new ATOM 0 HA GLN A 26 3.381 -5.304 -2.738 1.00 0.23 H new ATOM 0 HB2 GLN A 26 3.514 -7.515 -4.824 1.00 0.33 H new ATOM 0 HB3 GLN A 26 2.213 -6.365 -4.587 1.00 0.33 H new ATOM 0 HG2 GLN A 26 3.218 -5.295 -6.326 1.00 0.48 H new ATOM 0 HG3 GLN A 26 4.205 -4.607 -5.052 1.00 0.48 H new ATOM 0 HE21 GLN A 26 5.148 -4.665 -7.644 1.00 0.81 H new ATOM 0 HE22 GLN A 26 6.476 -5.822 -7.770 1.00 0.81 H new ATOM 435 N GLY A 27 3.630 -8.597 -2.378 1.00 0.23 N ATOM 436 CA GLY A 27 3.199 -9.745 -1.562 1.00 0.25 C ATOM 437 C GLY A 27 3.268 -9.516 -0.049 1.00 0.23 C ATOM 438 O GLY A 27 2.478 -10.089 0.710 1.00 0.30 O ATOM 0 H GLY A 27 4.298 -8.837 -3.111 1.00 0.23 H new ATOM 0 HA2 GLY A 27 2.174 -10.000 -1.831 1.00 0.25 H new ATOM 0 HA3 GLY A 27 3.818 -10.606 -1.814 1.00 0.25 H new ATOM 442 N GLU A 28 4.196 -8.660 0.385 1.00 0.22 N ATOM 443 CA GLU A 28 4.359 -8.323 1.799 1.00 0.25 C ATOM 444 C GLU A 28 3.167 -7.493 2.317 1.00 0.20 C ATOM 445 O GLU A 28 2.598 -7.796 3.373 1.00 0.24 O ATOM 446 CB GLU A 28 5.684 -7.559 1.986 1.00 0.34 C ATOM 447 CG GLU A 28 6.369 -7.813 3.324 1.00 0.96 C ATOM 448 CD GLU A 28 7.823 -7.387 3.327 1.00 1.05 C ATOM 449 OE1 GLU A 28 8.155 -6.381 2.670 1.00 1.59 O ATOM 450 OE2 GLU A 28 8.638 -8.070 3.973 1.00 1.62 O ATOM 0 H GLU A 28 4.853 -8.183 -0.232 1.00 0.22 H new ATOM 0 HA GLU A 28 4.387 -9.243 2.382 1.00 0.25 H new ATOM 0 HB2 GLU A 28 6.367 -7.836 1.183 1.00 0.34 H new ATOM 0 HB3 GLU A 28 5.492 -6.491 1.886 1.00 0.34 H new ATOM 0 HG2 GLU A 28 5.836 -7.276 4.108 1.00 0.96 H new ATOM 0 HG3 GLU A 28 6.305 -8.874 3.565 1.00 0.96 H new ATOM 457 N ILE A 29 2.777 -6.462 1.554 1.00 0.17 N ATOM 458 CA ILE A 29 1.631 -5.612 1.917 1.00 0.15 C ATOM 459 C ILE A 29 0.297 -6.330 1.614 1.00 0.14 C ATOM 460 O ILE A 29 -0.729 -6.021 2.226 1.00 0.16 O ATOM 461 CB ILE A 29 1.718 -4.187 1.264 1.00 0.16 C ATOM 462 CG1 ILE A 29 0.369 -3.662 0.757 1.00 0.15 C ATOM 463 CG2 ILE A 29 2.742 -4.139 0.135 1.00 0.23 C ATOM 464 CD1 ILE A 29 0.448 -2.229 0.264 1.00 0.16 C ATOM 0 H ILE A 29 3.236 -6.196 0.683 1.00 0.17 H new ATOM 0 HA ILE A 29 1.668 -5.444 2.993 1.00 0.15 H new ATOM 0 HB ILE A 29 2.042 -3.529 2.071 1.00 0.16 H new ATOM 0 HG12 ILE A 29 0.015 -4.301 -0.052 1.00 0.15 H new ATOM 0 HG13 ILE A 29 -0.366 -3.726 1.559 1.00 0.15 H new ATOM 0 HG21 ILE A 29 2.770 -3.135 -0.289 1.00 0.23 H new ATOM 0 HG22 ILE A 29 3.727 -4.395 0.526 1.00 0.23 H new ATOM 0 HG23 ILE A 29 2.462 -4.852 -0.640 1.00 0.23 H new ATOM 0 HD11 ILE A 29 -0.534 -1.909 -0.083 1.00 0.16 H new ATOM 0 HD12 ILE A 29 0.774 -1.582 1.078 1.00 0.16 H new ATOM 0 HD13 ILE A 29 1.161 -2.166 -0.558 1.00 0.16 H new ATOM 476 N VAL A 30 0.346 -7.362 0.751 1.00 0.14 N ATOM 477 CA VAL A 30 -0.825 -8.208 0.465 1.00 0.16 C ATOM 478 C VAL A 30 -1.238 -8.963 1.734 1.00 0.17 C ATOM 479 O VAL A 30 -2.379 -8.857 2.193 1.00 0.24 O ATOM 480 CB VAL A 30 -0.533 -9.239 -0.667 1.00 0.18 C ATOM 481 CG1 VAL A 30 -1.686 -10.220 -0.833 1.00 0.29 C ATOM 482 CG2 VAL A 30 -0.243 -8.541 -1.988 1.00 0.23 C ATOM 0 H VAL A 30 1.187 -7.629 0.239 1.00 0.14 H new ATOM 0 HA VAL A 30 -1.630 -7.554 0.131 1.00 0.16 H new ATOM 0 HB VAL A 30 0.354 -9.799 -0.372 1.00 0.18 H new ATOM 0 HG11 VAL A 30 -1.451 -10.926 -1.630 1.00 0.29 H new ATOM 0 HG12 VAL A 30 -1.839 -10.763 0.100 1.00 0.29 H new ATOM 0 HG13 VAL A 30 -2.594 -9.674 -1.088 1.00 0.29 H new ATOM 0 HG21 VAL A 30 -0.043 -9.287 -2.757 1.00 0.23 H new ATOM 0 HG22 VAL A 30 -1.105 -7.941 -2.279 1.00 0.23 H new ATOM 0 HG23 VAL A 30 0.627 -7.895 -1.875 1.00 0.23 H new ATOM 492 N ALA A 31 -0.274 -9.680 2.323 1.00 0.17 N ATOM 493 CA ALA A 31 -0.493 -10.427 3.568 1.00 0.21 C ATOM 494 C ALA A 31 -0.824 -9.482 4.734 1.00 0.21 C ATOM 495 O ALA A 31 -1.653 -9.803 5.584 1.00 0.26 O ATOM 496 CB ALA A 31 0.734 -11.275 3.898 1.00 0.25 C ATOM 0 H ALA A 31 0.674 -9.759 1.954 1.00 0.17 H new ATOM 0 HA ALA A 31 -1.348 -11.087 3.421 1.00 0.21 H new ATOM 0 HB1 ALA A 31 0.559 -11.824 4.823 1.00 0.25 H new ATOM 0 HB2 ALA A 31 0.918 -11.980 3.087 1.00 0.25 H new ATOM 0 HB3 ALA A 31 1.602 -10.627 4.019 1.00 0.25 H new ATOM 502 N ALA A 32 -0.200 -8.297 4.739 1.00 0.18 N ATOM 503 CA ALA A 32 -0.430 -7.290 5.787 1.00 0.20 C ATOM 504 C ALA A 32 -1.904 -6.865 5.863 1.00 0.18 C ATOM 505 O ALA A 32 -2.501 -6.863 6.944 1.00 0.24 O ATOM 506 CB ALA A 32 0.460 -6.071 5.561 1.00 0.21 C ATOM 0 H ALA A 32 0.471 -8.010 4.026 1.00 0.18 H new ATOM 0 HA ALA A 32 -0.171 -7.750 6.741 1.00 0.20 H new ATOM 0 HB1 ALA A 32 0.277 -5.336 6.345 1.00 0.21 H new ATOM 0 HB2 ALA A 32 1.506 -6.375 5.586 1.00 0.21 H new ATOM 0 HB3 ALA A 32 0.233 -5.630 4.590 1.00 0.21 H new ATOM 512 N LEU A 33 -2.495 -6.514 4.713 1.00 0.15 N ATOM 513 CA LEU A 33 -3.906 -6.102 4.672 1.00 0.15 C ATOM 514 C LEU A 33 -4.846 -7.311 4.864 1.00 0.17 C ATOM 515 O LEU A 33 -5.931 -7.172 5.429 1.00 0.21 O ATOM 516 CB LEU A 33 -4.224 -5.315 3.387 1.00 0.21 C ATOM 517 CG LEU A 33 -3.481 -3.968 3.276 1.00 0.29 C ATOM 518 CD1 LEU A 33 -3.527 -3.409 1.859 1.00 0.47 C ATOM 519 CD2 LEU A 33 -4.056 -2.955 4.260 1.00 0.37 C ATOM 0 H LEU A 33 -2.025 -6.506 3.808 1.00 0.15 H new ATOM 0 HA LEU A 33 -4.082 -5.425 5.508 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -3.970 -5.931 2.524 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -5.297 -5.131 3.342 1.00 0.21 H new ATOM 0 HG LEU A 33 -2.436 -4.153 3.526 1.00 0.29 H new ATOM 0 HD11 LEU A 33 -2.992 -2.460 1.825 1.00 0.47 H new ATOM 0 HD12 LEU A 33 -3.058 -4.115 1.174 1.00 0.47 H new ATOM 0 HD13 LEU A 33 -4.564 -3.252 1.563 1.00 0.47 H new ATOM 0 HD21 LEU A 33 -3.519 -2.011 4.166 1.00 0.37 H new ATOM 0 HD22 LEU A 33 -5.112 -2.795 4.042 1.00 0.37 H new ATOM 0 HD23 LEU A 33 -3.949 -3.334 5.276 1.00 0.37 H new ATOM 531 N GLN A 34 -4.386 -8.521 4.517 1.00 0.20 N ATOM 532 CA GLN A 34 -5.173 -9.738 4.782 1.00 0.26 C ATOM 533 C GLN A 34 -5.370 -9.925 6.294 1.00 0.29 C ATOM 534 O GLN A 34 -6.465 -10.256 6.754 1.00 0.38 O ATOM 535 CB GLN A 34 -4.490 -10.985 4.197 1.00 0.29 C ATOM 536 CG GLN A 34 -4.692 -11.160 2.697 1.00 0.33 C ATOM 537 CD GLN A 34 -3.841 -12.280 2.119 1.00 0.58 C ATOM 538 OE1 GLN A 34 -3.138 -12.981 2.849 1.00 1.12 O ATOM 539 NE2 GLN A 34 -3.887 -12.451 0.806 1.00 0.58 N ATOM 0 H GLN A 34 -3.489 -8.685 4.060 1.00 0.20 H new ATOM 0 HA GLN A 34 -6.142 -9.616 4.299 1.00 0.26 H new ATOM 0 HB2 GLN A 34 -3.421 -10.932 4.405 1.00 0.29 H new ATOM 0 HB3 GLN A 34 -4.871 -11.869 4.709 1.00 0.29 H new ATOM 0 HG2 GLN A 34 -5.743 -11.368 2.498 1.00 0.33 H new ATOM 0 HG3 GLN A 34 -4.450 -10.226 2.190 1.00 0.33 H new ATOM 0 HE21 GLN A 34 -4.481 -11.851 0.234 1.00 0.58 H new ATOM 0 HE22 GLN A 34 -3.328 -13.183 0.367 1.00 0.58 H new ATOM 548 N GLU A 35 -4.299 -9.671 7.057 1.00 0.28 N ATOM 549 CA GLU A 35 -4.335 -9.751 8.523 1.00 0.34 C ATOM 550 C GLU A 35 -5.173 -8.611 9.122 1.00 0.34 C ATOM 551 O GLU A 35 -5.861 -8.804 10.124 1.00 0.45 O ATOM 552 CB GLU A 35 -2.908 -9.706 9.092 1.00 0.37 C ATOM 553 CG GLU A 35 -2.058 -10.917 8.717 1.00 0.65 C ATOM 554 CD GLU A 35 -0.634 -10.812 9.220 1.00 1.20 C ATOM 555 OE1 GLU A 35 -0.448 -10.708 10.448 1.00 1.78 O ATOM 556 OE2 GLU A 35 0.296 -10.829 8.391 1.00 1.94 O ATOM 0 H GLU A 35 -3.389 -9.406 6.679 1.00 0.28 H new ATOM 0 HA GLU A 35 -4.802 -10.697 8.796 1.00 0.34 H new ATOM 0 HB2 GLU A 35 -2.413 -8.802 8.737 1.00 0.37 H new ATOM 0 HB3 GLU A 35 -2.962 -9.634 10.178 1.00 0.37 H new ATOM 0 HG2 GLU A 35 -2.517 -11.818 9.125 1.00 0.65 H new ATOM 0 HG3 GLU A 35 -2.048 -11.027 7.633 1.00 0.65 H new ATOM 563 N GLN A 36 -5.128 -7.432 8.481 1.00 0.26 N ATOM 564 CA GLN A 36 -5.896 -6.258 8.931 1.00 0.28 C ATOM 565 C GLN A 36 -7.403 -6.544 8.955 1.00 0.30 C ATOM 566 O GLN A 36 -8.072 -6.292 9.957 1.00 0.39 O ATOM 567 CB GLN A 36 -5.612 -5.048 8.027 1.00 0.26 C ATOM 568 CG GLN A 36 -4.288 -4.348 8.326 1.00 0.31 C ATOM 569 CD GLN A 36 -4.465 -3.100 9.181 1.00 0.49 C ATOM 570 OE1 GLN A 36 -4.967 -3.174 10.300 1.00 1.42 O ATOM 571 NE2 GLN A 36 -4.076 -1.948 8.652 1.00 0.65 N ATOM 0 H GLN A 36 -4.566 -7.266 7.646 1.00 0.26 H new ATOM 0 HA GLN A 36 -5.576 -6.031 9.948 1.00 0.28 H new ATOM 0 HB2 GLN A 36 -5.611 -5.376 6.988 1.00 0.26 H new ATOM 0 HB3 GLN A 36 -6.424 -4.329 8.134 1.00 0.26 H new ATOM 0 HG2 GLN A 36 -3.621 -5.043 8.837 1.00 0.31 H new ATOM 0 HG3 GLN A 36 -3.805 -4.075 7.387 1.00 0.31 H new ATOM 0 HE21 GLN A 36 -3.663 -1.929 7.719 1.00 0.65 H new ATOM 0 HE22 GLN A 36 -4.189 -1.081 9.178 1.00 0.65 H new ATOM 580 N GLY A 37 -7.931 -7.061 7.844 1.00 0.28 N ATOM 581 CA GLY A 37 -9.351 -7.382 7.764 1.00 0.33 C ATOM 582 C GLY A 37 -9.903 -7.332 6.350 1.00 0.34 C ATOM 583 O GLY A 37 -11.093 -7.085 6.163 1.00 0.46 O ATOM 0 H GLY A 37 -7.400 -7.264 6.997 1.00 0.28 H new ATOM 0 HA2 GLY A 37 -9.514 -8.378 8.175 1.00 0.33 H new ATOM 0 HA3 GLY A 37 -9.909 -6.685 8.389 1.00 0.33 H new ATOM 587 N PHE A 38 -9.051 -7.585 5.351 1.00 0.30 N ATOM 588 CA PHE A 38 -9.465 -7.524 3.943 1.00 0.34 C ATOM 589 C PHE A 38 -9.306 -8.881 3.264 1.00 0.45 C ATOM 590 O PHE A 38 -8.191 -9.363 3.058 1.00 0.83 O ATOM 591 CB PHE A 38 -8.656 -6.444 3.223 1.00 0.31 C ATOM 592 CG PHE A 38 -8.757 -5.114 3.910 1.00 0.26 C ATOM 593 CD1 PHE A 38 -9.908 -4.355 3.809 1.00 1.24 C ATOM 594 CD2 PHE A 38 -7.746 -4.680 4.746 1.00 1.19 C ATOM 595 CE1 PHE A 38 -10.017 -3.159 4.480 1.00 1.26 C ATOM 596 CE2 PHE A 38 -7.848 -3.488 5.417 1.00 1.19 C ATOM 597 CZ PHE A 38 -8.983 -2.729 5.288 1.00 0.29 C ATOM 0 H PHE A 38 -8.072 -7.834 5.490 1.00 0.30 H new ATOM 0 HA PHE A 38 -10.522 -7.264 3.894 1.00 0.34 H new ATOM 0 HB2 PHE A 38 -7.610 -6.748 3.173 1.00 0.31 H new ATOM 0 HB3 PHE A 38 -9.010 -6.350 2.197 1.00 0.31 H new ATOM 0 HD1 PHE A 38 -10.728 -4.704 3.199 1.00 1.24 H new ATOM 0 HD2 PHE A 38 -6.863 -5.288 4.873 1.00 1.19 H new ATOM 0 HE1 PHE A 38 -10.908 -2.558 4.375 1.00 1.26 H new ATOM 0 HE2 PHE A 38 -7.037 -3.148 6.045 1.00 1.19 H new ATOM 0 HZ PHE A 38 -9.068 -1.793 5.820 1.00 0.29 H new ATOM 607 N ASP A 39 -10.441 -9.499 2.939 1.00 0.46 N ATOM 608 CA ASP A 39 -10.472 -10.815 2.281 1.00 0.58 C ATOM 609 C ASP A 39 -10.504 -10.684 0.758 1.00 0.69 C ATOM 610 O ASP A 39 -10.161 -11.616 0.028 1.00 1.55 O ATOM 611 CB ASP A 39 -11.682 -11.617 2.781 1.00 0.72 C ATOM 612 CG ASP A 39 -11.554 -13.108 2.552 1.00 1.53 C ATOM 613 OD1 ASP A 39 -10.494 -13.674 2.891 1.00 2.21 O ATOM 614 OD2 ASP A 39 -12.520 -13.718 2.057 1.00 2.24 O ATOM 0 H ASP A 39 -11.365 -9.107 3.122 1.00 0.46 H new ATOM 0 HA ASP A 39 -9.556 -11.347 2.540 1.00 0.58 H new ATOM 0 HB2 ASP A 39 -11.816 -11.431 3.847 1.00 0.72 H new ATOM 0 HB3 ASP A 39 -12.580 -11.256 2.279 1.00 0.72 H new ATOM 619 N ASN A 40 -10.918 -9.514 0.299 1.00 0.95 N ATOM 620 CA ASN A 40 -10.979 -9.186 -1.128 1.00 1.07 C ATOM 621 C ASN A 40 -9.648 -8.576 -1.579 1.00 0.91 C ATOM 622 O ASN A 40 -9.600 -7.450 -2.083 1.00 1.18 O ATOM 623 CB ASN A 40 -12.149 -8.214 -1.402 1.00 1.35 C ATOM 624 CG ASN A 40 -12.480 -8.073 -2.882 1.00 1.76 C ATOM 625 OD1 ASN A 40 -12.443 -6.974 -3.439 1.00 2.30 O ATOM 626 ND2 ASN A 40 -12.816 -9.183 -3.526 1.00 2.30 N ATOM 0 H ASN A 40 -11.225 -8.754 0.907 1.00 0.95 H new ATOM 0 HA ASN A 40 -11.153 -10.098 -1.698 1.00 1.07 H new ATOM 0 HB2 ASN A 40 -13.034 -8.563 -0.870 1.00 1.35 H new ATOM 0 HB3 ASN A 40 -11.900 -7.233 -0.997 1.00 1.35 H new ATOM 0 HD21 ASN A 40 -13.055 -9.145 -4.517 1.00 2.30 H new ATOM 0 HD22 ASN A 40 -12.835 -10.074 -3.030 1.00 2.30 H new ATOM 633 N ILE A 41 -8.564 -9.316 -1.353 1.00 0.58 N ATOM 634 CA ILE A 41 -7.212 -8.855 -1.677 1.00 0.44 C ATOM 635 C ILE A 41 -6.395 -9.961 -2.343 1.00 0.39 C ATOM 636 O ILE A 41 -6.738 -11.142 -2.267 1.00 0.62 O ATOM 637 CB ILE A 41 -6.499 -8.322 -0.394 1.00 0.40 C ATOM 638 CG1 ILE A 41 -6.466 -6.793 -0.419 1.00 0.60 C ATOM 639 CG2 ILE A 41 -5.075 -8.854 -0.199 1.00 0.39 C ATOM 640 CD1 ILE A 41 -5.330 -6.218 -1.243 1.00 1.68 C ATOM 0 H ILE A 41 -8.596 -10.249 -0.942 1.00 0.58 H new ATOM 0 HA ILE A 41 -7.292 -8.035 -2.391 1.00 0.44 H new ATOM 0 HB ILE A 41 -7.085 -8.691 0.448 1.00 0.40 H new ATOM 0 HG12 ILE A 41 -7.412 -6.425 -0.815 1.00 0.60 H new ATOM 0 HG13 ILE A 41 -6.384 -6.424 0.603 1.00 0.60 H new ATOM 0 HG21 ILE A 41 -4.652 -8.435 0.714 1.00 0.39 H new ATOM 0 HG22 ILE A 41 -5.100 -9.941 -0.122 1.00 0.39 H new ATOM 0 HG23 ILE A 41 -4.459 -8.565 -1.050 1.00 0.39 H new ATOM 0 HD11 ILE A 41 -5.373 -5.129 -1.212 1.00 1.68 H new ATOM 0 HD12 ILE A 41 -4.377 -6.555 -0.834 1.00 1.68 H new ATOM 0 HD13 ILE A 41 -5.422 -6.556 -2.275 1.00 1.68 H new ATOM 652 N ASN A 42 -5.317 -9.550 -2.993 1.00 0.33 N ATOM 653 CA ASN A 42 -4.383 -10.466 -3.662 1.00 0.31 C ATOM 654 C ASN A 42 -3.187 -9.685 -4.219 1.00 0.24 C ATOM 655 O ASN A 42 -3.173 -8.449 -4.192 1.00 0.25 O ATOM 656 CB ASN A 42 -5.076 -11.278 -4.789 1.00 0.40 C ATOM 657 CG ASN A 42 -5.820 -10.413 -5.802 1.00 0.48 C ATOM 658 OD1 ASN A 42 -5.221 -9.591 -6.489 1.00 0.66 O ATOM 659 ND2 ASN A 42 -7.130 -10.589 -5.894 1.00 0.91 N ATOM 0 H ASN A 42 -5.057 -8.567 -3.076 1.00 0.33 H new ATOM 0 HA ASN A 42 -4.029 -11.181 -2.919 1.00 0.31 H new ATOM 0 HB2 ASN A 42 -4.325 -11.870 -5.312 1.00 0.40 H new ATOM 0 HB3 ASN A 42 -5.778 -11.980 -4.339 1.00 0.40 H new ATOM 0 HD21 ASN A 42 -7.674 -10.032 -6.552 1.00 0.91 H new ATOM 0 HD22 ASN A 42 -7.594 -11.282 -5.307 1.00 0.91 H new ATOM 666 N GLN A 43 -2.201 -10.416 -4.744 1.00 0.24 N ATOM 667 CA GLN A 43 -0.980 -9.822 -5.314 1.00 0.26 C ATOM 668 C GLN A 43 -1.291 -8.809 -6.423 1.00 0.22 C ATOM 669 O GLN A 43 -0.704 -7.728 -6.462 1.00 0.24 O ATOM 670 CB GLN A 43 -0.063 -10.929 -5.860 1.00 0.37 C ATOM 671 CG GLN A 43 1.346 -10.451 -6.207 1.00 0.56 C ATOM 672 CD GLN A 43 2.244 -11.584 -6.670 1.00 0.88 C ATOM 673 OE1 GLN A 43 3.175 -11.985 -5.971 1.00 1.66 O ATOM 674 NE2 GLN A 43 1.949 -12.124 -7.842 1.00 1.43 N ATOM 0 H GLN A 43 -2.222 -11.435 -4.788 1.00 0.24 H new ATOM 0 HA GLN A 43 -0.474 -9.285 -4.512 1.00 0.26 H new ATOM 0 HB2 GLN A 43 0.006 -11.727 -5.121 1.00 0.37 H new ATOM 0 HB3 GLN A 43 -0.520 -11.359 -6.751 1.00 0.37 H new ATOM 0 HG2 GLN A 43 1.288 -9.694 -6.989 1.00 0.56 H new ATOM 0 HG3 GLN A 43 1.790 -9.973 -5.334 1.00 0.56 H new ATOM 0 HE21 GLN A 43 1.169 -11.761 -8.389 1.00 1.43 H new ATOM 0 HE22 GLN A 43 2.502 -12.904 -8.198 1.00 1.43 H new ATOM 683 N SER A 44 -2.229 -9.159 -7.304 1.00 0.25 N ATOM 684 CA SER A 44 -2.626 -8.296 -8.414 1.00 0.29 C ATOM 685 C SER A 44 -3.272 -6.994 -7.919 1.00 0.28 C ATOM 686 O SER A 44 -2.944 -5.913 -8.400 1.00 0.34 O ATOM 687 CB SER A 44 -3.589 -9.057 -9.335 1.00 0.36 C ATOM 688 OG SER A 44 -3.092 -10.355 -9.647 1.00 0.83 O ATOM 0 H SER A 44 -2.732 -10.045 -7.268 1.00 0.25 H new ATOM 0 HA SER A 44 -1.730 -8.021 -8.970 1.00 0.29 H new ATOM 0 HB2 SER A 44 -4.563 -9.145 -8.853 1.00 0.36 H new ATOM 0 HB3 SER A 44 -3.738 -8.492 -10.255 1.00 0.36 H new ATOM 0 HG SER A 44 -3.727 -10.816 -10.233 1.00 0.83 H new ATOM 694 N LYS A 45 -4.150 -7.101 -6.919 1.00 0.27 N ATOM 695 CA LYS A 45 -4.822 -5.931 -6.333 1.00 0.30 C ATOM 696 C LYS A 45 -3.813 -4.976 -5.671 1.00 0.22 C ATOM 697 O LYS A 45 -4.002 -3.762 -5.681 1.00 0.26 O ATOM 698 CB LYS A 45 -5.880 -6.386 -5.305 1.00 0.39 C ATOM 699 CG LYS A 45 -7.127 -5.505 -5.252 1.00 0.64 C ATOM 700 CD LYS A 45 -8.400 -6.338 -5.136 1.00 1.44 C ATOM 701 CE LYS A 45 -9.615 -5.474 -4.815 1.00 1.92 C ATOM 702 NZ LYS A 45 -9.722 -4.302 -5.723 1.00 2.16 N ATOM 0 H LYS A 45 -4.415 -7.989 -6.494 1.00 0.27 H new ATOM 0 HA LYS A 45 -5.316 -5.388 -7.139 1.00 0.30 H new ATOM 0 HB2 LYS A 45 -6.181 -7.407 -5.539 1.00 0.39 H new ATOM 0 HB3 LYS A 45 -5.422 -6.407 -4.316 1.00 0.39 H new ATOM 0 HG2 LYS A 45 -7.057 -4.826 -4.402 1.00 0.64 H new ATOM 0 HG3 LYS A 45 -7.176 -4.888 -6.150 1.00 0.64 H new ATOM 0 HD2 LYS A 45 -8.571 -6.873 -6.070 1.00 1.44 H new ATOM 0 HD3 LYS A 45 -8.273 -7.090 -4.357 1.00 1.44 H new ATOM 0 HE2 LYS A 45 -10.519 -6.077 -4.894 1.00 1.92 H new ATOM 0 HE3 LYS A 45 -9.551 -5.128 -3.783 1.00 1.92 H new ATOM 0 HZ1 LYS A 45 -10.643 -3.839 -5.585 1.00 2.16 H new ATOM 0 HZ2 LYS A 45 -8.960 -3.627 -5.510 1.00 2.16 H new ATOM 0 HZ3 LYS A 45 -9.639 -4.619 -6.710 1.00 2.16 H new ATOM 716 N VAL A 46 -2.740 -5.541 -5.111 1.00 0.17 N ATOM 717 CA VAL A 46 -1.682 -4.762 -4.456 1.00 0.15 C ATOM 718 C VAL A 46 -0.730 -4.133 -5.483 1.00 0.15 C ATOM 719 O VAL A 46 -0.403 -2.950 -5.377 1.00 0.20 O ATOM 720 CB VAL A 46 -0.917 -5.635 -3.429 1.00 0.18 C ATOM 721 CG1 VAL A 46 0.408 -5.007 -2.999 1.00 0.23 C ATOM 722 CG2 VAL A 46 -1.806 -5.879 -2.209 1.00 0.22 C ATOM 0 H VAL A 46 -2.579 -6.548 -5.098 1.00 0.17 H new ATOM 0 HA VAL A 46 -2.153 -3.942 -3.914 1.00 0.15 H new ATOM 0 HB VAL A 46 -0.676 -6.581 -3.913 1.00 0.18 H new ATOM 0 HG11 VAL A 46 0.903 -5.659 -2.279 1.00 0.23 H new ATOM 0 HG12 VAL A 46 1.049 -4.876 -3.871 1.00 0.23 H new ATOM 0 HG13 VAL A 46 0.219 -4.037 -2.539 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -1.270 -6.493 -1.485 1.00 0.22 H new ATOM 0 HG22 VAL A 46 -2.067 -4.924 -1.752 1.00 0.22 H new ATOM 0 HG23 VAL A 46 -2.715 -6.394 -2.519 1.00 0.22 H new ATOM 732 N SER A 47 -0.325 -4.900 -6.502 1.00 0.17 N ATOM 733 CA SER A 47 0.551 -4.375 -7.561 1.00 0.21 C ATOM 734 C SER A 47 -0.177 -3.313 -8.405 1.00 0.22 C ATOM 735 O SER A 47 0.411 -2.295 -8.790 1.00 0.24 O ATOM 736 CB SER A 47 1.066 -5.518 -8.450 1.00 0.29 C ATOM 737 OG SER A 47 0.001 -6.233 -9.057 1.00 1.26 O ATOM 0 H SER A 47 -0.586 -5.879 -6.617 1.00 0.17 H new ATOM 0 HA SER A 47 1.407 -3.896 -7.086 1.00 0.21 H new ATOM 0 HB2 SER A 47 1.718 -5.112 -9.223 1.00 0.29 H new ATOM 0 HB3 SER A 47 1.668 -6.201 -7.851 1.00 0.29 H new ATOM 0 HG SER A 47 -0.848 -5.968 -8.644 1.00 1.26 H new ATOM 743 N ARG A 48 -1.481 -3.523 -8.634 1.00 0.23 N ATOM 744 CA ARG A 48 -2.301 -2.566 -9.383 1.00 0.26 C ATOM 745 C ARG A 48 -2.517 -1.280 -8.578 1.00 0.20 C ATOM 746 O ARG A 48 -2.400 -0.184 -9.123 1.00 0.22 O ATOM 747 CB ARG A 48 -3.652 -3.183 -9.783 1.00 0.32 C ATOM 748 CG ARG A 48 -3.551 -4.155 -10.958 1.00 0.41 C ATOM 749 CD ARG A 48 -4.827 -4.183 -11.797 1.00 1.03 C ATOM 750 NE ARG A 48 -6.039 -4.031 -10.984 1.00 1.58 N ATOM 751 CZ ARG A 48 -7.282 -4.092 -11.471 1.00 2.32 C ATOM 752 NH1 ARG A 48 -7.482 -4.312 -12.767 1.00 2.75 N ATOM 753 NH2 ARG A 48 -8.311 -3.938 -10.651 1.00 3.20 N ATOM 0 H ARG A 48 -1.988 -4.347 -8.311 1.00 0.23 H new ATOM 0 HA ARG A 48 -1.760 -2.314 -10.295 1.00 0.26 H new ATOM 0 HB2 ARG A 48 -4.073 -3.705 -8.924 1.00 0.32 H new ATOM 0 HB3 ARG A 48 -4.346 -2.383 -10.041 1.00 0.32 H new ATOM 0 HG2 ARG A 48 -2.709 -3.872 -11.590 1.00 0.41 H new ATOM 0 HG3 ARG A 48 -3.344 -5.157 -10.582 1.00 0.41 H new ATOM 0 HD2 ARG A 48 -4.788 -3.384 -12.538 1.00 1.03 H new ATOM 0 HD3 ARG A 48 -4.877 -5.124 -12.345 1.00 1.03 H new ATOM 0 HE ARG A 48 -5.926 -3.868 -9.983 1.00 1.58 H new ATOM 0 HH11 ARG A 48 -6.686 -4.435 -13.392 1.00 2.75 H new ATOM 0 HH12 ARG A 48 -8.432 -4.358 -13.136 1.00 2.75 H new ATOM 0 HH21 ARG A 48 -8.151 -3.774 -9.657 1.00 3.20 H new ATOM 0 HH22 ARG A 48 -9.263 -3.983 -11.014 1.00 3.20 H new ATOM 767 N MET A 49 -2.773 -1.409 -7.267 1.00 0.17 N ATOM 768 CA MET A 49 -2.952 -0.236 -6.393 1.00 0.16 C ATOM 769 C MET A 49 -1.653 0.573 -6.280 1.00 0.13 C ATOM 770 O MET A 49 -1.688 1.805 -6.268 1.00 0.14 O ATOM 771 CB MET A 49 -3.455 -0.638 -4.994 1.00 0.18 C ATOM 772 CG MET A 49 -4.969 -0.764 -4.906 1.00 0.27 C ATOM 773 SD MET A 49 -5.561 -0.948 -3.210 1.00 1.49 S ATOM 774 CE MET A 49 -5.160 -2.663 -2.887 1.00 2.00 C ATOM 0 H MET A 49 -2.861 -2.306 -6.790 1.00 0.17 H new ATOM 0 HA MET A 49 -3.713 0.393 -6.855 1.00 0.16 H new ATOM 0 HB2 MET A 49 -3.002 -1.589 -4.713 1.00 0.18 H new ATOM 0 HB3 MET A 49 -3.117 0.102 -4.269 1.00 0.18 H new ATOM 0 HG2 MET A 49 -5.429 0.118 -5.352 1.00 0.27 H new ATOM 0 HG3 MET A 49 -5.292 -1.623 -5.494 1.00 0.27 H new ATOM 0 HE1 MET A 49 -5.335 -2.886 -1.834 1.00 2.00 H new ATOM 0 HE2 MET A 49 -5.788 -3.306 -3.503 1.00 2.00 H new ATOM 0 HE3 MET A 49 -4.112 -2.843 -3.126 1.00 2.00 H new ATOM 784 N LEU A 50 -0.504 -0.118 -6.249 1.00 0.13 N ATOM 785 CA LEU A 50 0.806 0.551 -6.208 1.00 0.14 C ATOM 786 C LEU A 50 1.005 1.426 -7.458 1.00 0.17 C ATOM 787 O LEU A 50 1.430 2.579 -7.361 1.00 0.21 O ATOM 788 CB LEU A 50 1.945 -0.479 -6.091 1.00 0.18 C ATOM 789 CG LEU A 50 2.268 -0.917 -4.656 1.00 0.19 C ATOM 790 CD1 LEU A 50 2.782 -2.352 -4.621 1.00 0.33 C ATOM 791 CD2 LEU A 50 3.267 0.028 -4.012 1.00 0.32 C ATOM 0 H LEU A 50 -0.454 -1.137 -6.252 1.00 0.13 H new ATOM 0 HA LEU A 50 0.831 1.191 -5.326 1.00 0.14 H new ATOM 0 HB2 LEU A 50 1.681 -1.361 -6.675 1.00 0.18 H new ATOM 0 HB3 LEU A 50 2.845 -0.058 -6.539 1.00 0.18 H new ATOM 0 HG LEU A 50 1.343 -0.878 -4.081 1.00 0.19 H new ATOM 0 HD11 LEU A 50 3.002 -2.635 -3.592 1.00 0.33 H new ATOM 0 HD12 LEU A 50 2.022 -3.021 -5.026 1.00 0.33 H new ATOM 0 HD13 LEU A 50 3.689 -2.428 -5.220 1.00 0.33 H new ATOM 0 HD21 LEU A 50 3.479 -0.304 -2.996 1.00 0.32 H new ATOM 0 HD22 LEU A 50 4.190 0.033 -4.592 1.00 0.32 H new ATOM 0 HD23 LEU A 50 2.850 1.035 -3.985 1.00 0.32 H new ATOM 803 N THR A 51 0.633 0.877 -8.623 1.00 0.19 N ATOM 804 CA THR A 51 0.715 1.598 -9.903 1.00 0.23 C ATOM 805 C THR A 51 -0.354 2.712 -9.977 1.00 0.24 C ATOM 806 O THR A 51 -0.059 3.845 -10.355 1.00 0.32 O ATOM 807 CB THR A 51 0.542 0.614 -11.083 1.00 0.28 C ATOM 808 OG1 THR A 51 1.257 -0.595 -10.851 1.00 0.35 O ATOM 809 CG2 THR A 51 1.013 1.172 -12.414 1.00 0.34 C ATOM 0 H THR A 51 0.269 -0.072 -8.706 1.00 0.19 H new ATOM 0 HA THR A 51 1.699 2.063 -9.970 1.00 0.23 H new ATOM 0 HB THR A 51 -0.532 0.434 -11.140 1.00 0.28 H new ATOM 0 HG1 THR A 51 0.760 -1.153 -10.217 1.00 0.35 H new ATOM 0 HG21 THR A 51 0.861 0.427 -13.195 1.00 0.34 H new ATOM 0 HG22 THR A 51 0.444 2.070 -12.654 1.00 0.34 H new ATOM 0 HG23 THR A 51 2.073 1.420 -12.350 1.00 0.34 H new ATOM 817 N LYS A 52 -1.584 2.371 -9.568 1.00 0.20 N ATOM 818 CA LYS A 52 -2.727 3.299 -9.558 1.00 0.22 C ATOM 819 C LYS A 52 -2.444 4.543 -8.702 1.00 0.24 C ATOM 820 O LYS A 52 -2.650 5.673 -9.154 1.00 0.32 O ATOM 821 CB LYS A 52 -3.971 2.554 -9.030 1.00 0.22 C ATOM 822 CG LYS A 52 -5.175 3.437 -8.695 1.00 0.32 C ATOM 823 CD LYS A 52 -5.415 3.492 -7.188 1.00 0.46 C ATOM 824 CE LYS A 52 -6.593 4.387 -6.825 1.00 0.74 C ATOM 825 NZ LYS A 52 -7.834 3.998 -7.538 1.00 1.23 N ATOM 0 H LYS A 52 -1.817 1.437 -9.232 1.00 0.20 H new ATOM 0 HA LYS A 52 -2.903 3.645 -10.576 1.00 0.22 H new ATOM 0 HB2 LYS A 52 -4.277 1.820 -9.776 1.00 0.22 H new ATOM 0 HB3 LYS A 52 -3.688 2.000 -8.135 1.00 0.22 H new ATOM 0 HG2 LYS A 52 -5.008 4.444 -9.077 1.00 0.32 H new ATOM 0 HG3 LYS A 52 -6.064 3.050 -9.194 1.00 0.32 H new ATOM 0 HD2 LYS A 52 -5.598 2.485 -6.814 1.00 0.46 H new ATOM 0 HD3 LYS A 52 -4.516 3.858 -6.692 1.00 0.46 H new ATOM 0 HE2 LYS A 52 -6.764 4.340 -5.750 1.00 0.74 H new ATOM 0 HE3 LYS A 52 -6.348 5.422 -7.064 1.00 0.74 H new ATOM 0 HZ1 LYS A 52 -8.647 4.092 -6.896 1.00 1.23 H new ATOM 0 HZ2 LYS A 52 -7.970 4.618 -8.362 1.00 1.23 H new ATOM 0 HZ3 LYS A 52 -7.756 3.011 -7.857 1.00 1.23 H new ATOM 839 N PHE A 53 -1.986 4.324 -7.469 1.00 0.23 N ATOM 840 CA PHE A 53 -1.674 5.421 -6.542 1.00 0.27 C ATOM 841 C PHE A 53 -0.357 6.120 -6.912 1.00 0.31 C ATOM 842 O PHE A 53 -0.172 7.300 -6.605 1.00 0.49 O ATOM 843 CB PHE A 53 -1.619 4.901 -5.092 1.00 0.25 C ATOM 844 CG PHE A 53 -2.977 4.549 -4.525 1.00 0.27 C ATOM 845 CD1 PHE A 53 -3.982 5.506 -4.457 1.00 1.13 C ATOM 846 CD2 PHE A 53 -3.254 3.265 -4.067 1.00 1.24 C ATOM 847 CE1 PHE A 53 -5.226 5.192 -3.940 1.00 1.13 C ATOM 848 CE2 PHE A 53 -4.497 2.952 -3.551 1.00 1.27 C ATOM 849 CZ PHE A 53 -5.483 3.914 -3.487 1.00 0.37 C ATOM 0 H PHE A 53 -1.821 3.394 -7.085 1.00 0.23 H new ATOM 0 HA PHE A 53 -2.472 6.159 -6.623 1.00 0.27 H new ATOM 0 HB2 PHE A 53 -0.979 4.020 -5.055 1.00 0.25 H new ATOM 0 HB3 PHE A 53 -1.155 5.659 -4.460 1.00 0.25 H new ATOM 0 HD1 PHE A 53 -3.790 6.508 -4.812 1.00 1.13 H new ATOM 0 HD2 PHE A 53 -2.489 2.504 -4.115 1.00 1.24 H new ATOM 0 HE1 PHE A 53 -5.996 5.947 -3.891 1.00 1.13 H new ATOM 0 HE2 PHE A 53 -4.697 1.951 -3.197 1.00 1.27 H new ATOM 0 HZ PHE A 53 -6.454 3.668 -3.083 1.00 0.37 H new ATOM 859 N GLY A 54 0.547 5.394 -7.574 1.00 0.27 N ATOM 860 CA GLY A 54 1.824 5.964 -7.986 1.00 0.32 C ATOM 861 C GLY A 54 2.871 5.922 -6.887 1.00 0.28 C ATOM 862 O GLY A 54 3.488 6.938 -6.569 1.00 0.32 O ATOM 0 H GLY A 54 0.416 4.416 -7.833 1.00 0.27 H new ATOM 0 HA2 GLY A 54 2.195 5.421 -8.855 1.00 0.32 H new ATOM 0 HA3 GLY A 54 1.672 6.998 -8.297 1.00 0.32 H new ATOM 866 N ALA A 55 3.074 4.742 -6.298 1.00 0.25 N ATOM 867 CA ALA A 55 4.049 4.562 -5.217 1.00 0.24 C ATOM 868 C ALA A 55 5.479 4.430 -5.752 1.00 0.25 C ATOM 869 O ALA A 55 5.695 3.919 -6.855 1.00 0.43 O ATOM 870 CB ALA A 55 3.683 3.338 -4.389 1.00 0.30 C ATOM 0 H ALA A 55 2.573 3.891 -6.553 1.00 0.25 H new ATOM 0 HA ALA A 55 4.017 5.452 -4.588 1.00 0.24 H new ATOM 0 HB1 ALA A 55 4.411 3.210 -3.588 1.00 0.30 H new ATOM 0 HB2 ALA A 55 2.690 3.473 -3.959 1.00 0.30 H new ATOM 0 HB3 ALA A 55 3.685 2.454 -5.026 1.00 0.30 H new ATOM 876 N VAL A 56 6.445 4.876 -4.951 1.00 0.22 N ATOM 877 CA VAL A 56 7.867 4.778 -5.291 1.00 0.26 C ATOM 878 C VAL A 56 8.621 4.044 -4.176 1.00 0.26 C ATOM 879 O VAL A 56 8.114 3.912 -3.063 1.00 0.39 O ATOM 880 CB VAL A 56 8.498 6.182 -5.515 1.00 0.34 C ATOM 881 CG1 VAL A 56 7.762 6.940 -6.619 1.00 0.55 C ATOM 882 CG2 VAL A 56 8.508 6.995 -4.219 1.00 0.44 C ATOM 0 H VAL A 56 6.266 5.316 -4.048 1.00 0.22 H new ATOM 0 HA VAL A 56 7.950 4.218 -6.222 1.00 0.26 H new ATOM 0 HB VAL A 56 9.531 6.036 -5.830 1.00 0.34 H new ATOM 0 HG11 VAL A 56 8.222 7.919 -6.757 1.00 0.55 H new ATOM 0 HG12 VAL A 56 7.822 6.376 -7.550 1.00 0.55 H new ATOM 0 HG13 VAL A 56 6.716 7.067 -6.339 1.00 0.55 H new ATOM 0 HG21 VAL A 56 8.955 7.972 -4.406 1.00 0.44 H new ATOM 0 HG22 VAL A 56 7.486 7.125 -3.863 1.00 0.44 H new ATOM 0 HG23 VAL A 56 9.091 6.468 -3.463 1.00 0.44 H new ATOM 892 N ARG A 57 9.815 3.542 -4.482 1.00 0.39 N ATOM 893 CA ARG A 57 10.641 2.850 -3.487 1.00 0.41 C ATOM 894 C ARG A 57 11.776 3.755 -3.021 1.00 0.46 C ATOM 895 O ARG A 57 12.320 4.540 -3.805 1.00 0.58 O ATOM 896 CB ARG A 57 11.201 1.537 -4.059 1.00 0.48 C ATOM 897 CG ARG A 57 10.144 0.452 -4.242 1.00 0.65 C ATOM 898 CD ARG A 57 10.684 -0.932 -3.901 1.00 0.87 C ATOM 899 NE ARG A 57 11.891 -1.254 -4.662 1.00 0.83 N ATOM 900 CZ ARG A 57 12.748 -2.225 -4.334 1.00 1.10 C ATOM 901 NH1 ARG A 57 12.539 -2.958 -3.246 1.00 1.87 N ATOM 902 NH2 ARG A 57 13.811 -2.449 -5.095 1.00 1.34 N ATOM 0 H ARG A 57 10.235 3.600 -5.410 1.00 0.39 H new ATOM 0 HA ARG A 57 10.013 2.606 -2.630 1.00 0.41 H new ATOM 0 HB2 ARG A 57 11.671 1.741 -5.021 1.00 0.48 H new ATOM 0 HB3 ARG A 57 11.981 1.165 -3.395 1.00 0.48 H new ATOM 0 HG2 ARG A 57 9.284 0.672 -3.609 1.00 0.65 H new ATOM 0 HG3 ARG A 57 9.791 0.460 -5.273 1.00 0.65 H new ATOM 0 HD2 ARG A 57 10.904 -0.982 -2.835 1.00 0.87 H new ATOM 0 HD3 ARG A 57 9.918 -1.680 -4.104 1.00 0.87 H new ATOM 0 HE ARG A 57 12.091 -0.702 -5.496 1.00 0.83 H new ATOM 0 HH11 ARG A 57 11.723 -2.780 -2.660 1.00 1.87 H new ATOM 0 HH12 ARG A 57 13.194 -3.699 -2.997 1.00 1.87 H new ATOM 0 HH21 ARG A 57 13.972 -1.881 -5.927 1.00 1.34 H new ATOM 0 HH22 ARG A 57 14.468 -3.189 -4.848 1.00 1.34 H new ATOM 916 N THR A 58 12.130 3.646 -1.746 1.00 0.44 N ATOM 917 CA THR A 58 13.203 4.458 -1.171 1.00 0.54 C ATOM 918 C THR A 58 13.730 3.830 0.127 1.00 0.50 C ATOM 919 O THR A 58 13.202 2.822 0.606 1.00 0.44 O ATOM 920 CB THR A 58 12.714 5.907 -0.933 1.00 0.69 C ATOM 921 OG1 THR A 58 13.792 6.824 -1.042 1.00 1.32 O ATOM 922 CG2 THR A 58 12.043 6.132 0.411 1.00 1.17 C ATOM 0 H THR A 58 11.691 3.003 -1.087 1.00 0.44 H new ATOM 0 HA THR A 58 14.030 4.490 -1.881 1.00 0.54 H new ATOM 0 HB THR A 58 11.965 6.075 -1.707 1.00 0.69 H new ATOM 0 HG1 THR A 58 13.463 7.735 -0.890 1.00 1.32 H new ATOM 0 HG21 THR A 58 11.732 7.174 0.493 1.00 1.17 H new ATOM 0 HG22 THR A 58 11.170 5.485 0.494 1.00 1.17 H new ATOM 0 HG23 THR A 58 12.745 5.899 1.212 1.00 1.17 H new ATOM 930 N ARG A 59 14.806 4.408 0.664 1.00 0.59 N ATOM 931 CA ARG A 59 15.425 3.922 1.903 1.00 0.63 C ATOM 932 C ARG A 59 14.645 4.415 3.131 1.00 0.69 C ATOM 933 O ARG A 59 14.277 5.590 3.209 1.00 0.83 O ATOM 934 CB ARG A 59 16.904 4.376 1.972 1.00 0.78 C ATOM 935 CG ARG A 59 17.396 4.757 3.371 1.00 1.38 C ATOM 936 CD ARG A 59 18.921 4.806 3.463 1.00 1.32 C ATOM 937 NE ARG A 59 19.527 5.608 2.392 1.00 1.45 N ATOM 938 CZ ARG A 59 19.406 6.934 2.285 1.00 1.72 C ATOM 939 NH1 ARG A 59 18.707 7.624 3.175 1.00 2.35 N ATOM 940 NH2 ARG A 59 19.994 7.565 1.282 1.00 2.08 N ATOM 0 H ARG A 59 15.271 5.220 0.258 1.00 0.59 H new ATOM 0 HA ARG A 59 15.396 2.832 1.903 1.00 0.63 H new ATOM 0 HB2 ARG A 59 17.534 3.574 1.587 1.00 0.78 H new ATOM 0 HB3 ARG A 59 17.038 5.232 1.310 1.00 0.78 H new ATOM 0 HG2 ARG A 59 16.988 5.730 3.644 1.00 1.38 H new ATOM 0 HG3 ARG A 59 17.015 4.037 4.095 1.00 1.38 H new ATOM 0 HD2 ARG A 59 19.210 5.220 4.429 1.00 1.32 H new ATOM 0 HD3 ARG A 59 19.317 3.791 3.420 1.00 1.32 H new ATOM 0 HE ARG A 59 20.076 5.121 1.684 1.00 1.45 H new ATOM 0 HH11 ARG A 59 18.254 7.143 3.952 1.00 2.35 H new ATOM 0 HH12 ARG A 59 18.622 8.636 3.083 1.00 2.35 H new ATOM 0 HH21 ARG A 59 20.536 7.039 0.596 1.00 2.08 H new ATOM 0 HH22 ARG A 59 19.906 8.577 1.194 1.00 2.08 H new ATOM 954 N ASN A 60 14.419 3.513 4.092 1.00 0.68 N ATOM 955 CA ASN A 60 13.724 3.856 5.348 1.00 0.81 C ATOM 956 C ASN A 60 14.730 4.004 6.504 1.00 0.95 C ATOM 957 O ASN A 60 15.937 4.139 6.278 1.00 1.04 O ATOM 958 CB ASN A 60 12.627 2.815 5.679 1.00 0.82 C ATOM 959 CG ASN A 60 13.139 1.394 5.907 1.00 0.78 C ATOM 960 OD1 ASN A 60 14.345 1.142 5.932 1.00 1.00 O ATOM 961 ND2 ASN A 60 12.216 0.456 6.079 1.00 0.83 N ATOM 0 H ASN A 60 14.706 2.536 4.028 1.00 0.68 H new ATOM 0 HA ASN A 60 13.230 4.818 5.213 1.00 0.81 H new ATOM 0 HB2 ASN A 60 12.094 3.141 6.572 1.00 0.82 H new ATOM 0 HB3 ASN A 60 11.904 2.799 4.864 1.00 0.82 H new ATOM 0 HD21 ASN A 60 12.496 -0.512 6.239 1.00 0.83 H new ATOM 0 HD22 ASN A 60 11.227 0.703 6.052 1.00 0.83 H new ATOM 968 N ALA A 61 14.225 3.956 7.740 1.00 1.04 N ATOM 969 CA ALA A 61 15.059 4.107 8.945 1.00 1.20 C ATOM 970 C ALA A 61 16.192 3.072 9.017 1.00 1.20 C ATOM 971 O ALA A 61 17.274 3.372 9.534 1.00 1.38 O ATOM 972 CB ALA A 61 14.190 4.022 10.198 1.00 1.32 C ATOM 0 H ALA A 61 13.235 3.813 7.937 1.00 1.04 H new ATOM 0 HA ALA A 61 15.528 5.089 8.887 1.00 1.20 H new ATOM 0 HB1 ALA A 61 14.816 4.135 11.083 1.00 1.32 H new ATOM 0 HB2 ALA A 61 13.444 4.816 10.178 1.00 1.32 H new ATOM 0 HB3 ALA A 61 13.689 3.054 10.229 1.00 1.32 H new ATOM 978 N LYS A 62 15.943 1.855 8.511 1.00 1.07 N ATOM 979 CA LYS A 62 16.947 0.781 8.537 1.00 1.12 C ATOM 980 C LYS A 62 17.611 0.541 7.177 1.00 1.01 C ATOM 981 O LYS A 62 18.176 -0.530 6.945 1.00 1.02 O ATOM 982 CB LYS A 62 16.336 -0.524 9.042 1.00 1.21 C ATOM 983 CG LYS A 62 15.824 -0.445 10.480 1.00 1.40 C ATOM 984 CD LYS A 62 16.006 -1.761 11.233 1.00 2.00 C ATOM 985 CE LYS A 62 14.959 -2.795 10.829 1.00 2.34 C ATOM 986 NZ LYS A 62 13.569 -2.346 11.133 1.00 2.62 N ATOM 0 H LYS A 62 15.057 1.590 8.080 1.00 1.07 H new ATOM 0 HA LYS A 62 17.724 1.117 9.224 1.00 1.12 H new ATOM 0 HB2 LYS A 62 15.512 -0.807 8.387 1.00 1.21 H new ATOM 0 HB3 LYS A 62 17.083 -1.315 8.974 1.00 1.21 H new ATOM 0 HG2 LYS A 62 16.352 0.349 11.008 1.00 1.40 H new ATOM 0 HG3 LYS A 62 14.768 -0.176 10.473 1.00 1.40 H new ATOM 0 HD2 LYS A 62 17.002 -2.157 11.037 1.00 2.00 H new ATOM 0 HD3 LYS A 62 15.941 -1.578 12.306 1.00 2.00 H new ATOM 0 HE2 LYS A 62 15.047 -2.999 9.762 1.00 2.34 H new ATOM 0 HE3 LYS A 62 15.157 -3.732 11.350 1.00 2.34 H new ATOM 0 HZ1 LYS A 62 12.943 -3.174 11.200 1.00 2.62 H new ATOM 0 HZ2 LYS A 62 13.560 -1.832 12.037 1.00 2.62 H new ATOM 0 HZ3 LYS A 62 13.233 -1.719 10.374 1.00 2.62 H new ATOM 1000 N MET A 63 17.608 1.552 6.310 1.00 0.97 N ATOM 1001 CA MET A 63 18.318 1.489 5.022 1.00 0.94 C ATOM 1002 C MET A 63 17.762 0.425 4.054 1.00 0.80 C ATOM 1003 O MET A 63 18.478 -0.021 3.153 1.00 0.86 O ATOM 1004 CB MET A 63 19.832 1.253 5.259 1.00 1.12 C ATOM 1005 CG MET A 63 20.380 1.895 6.527 1.00 1.30 C ATOM 1006 SD MET A 63 19.832 3.600 6.751 1.00 2.18 S ATOM 1007 CE MET A 63 21.097 4.234 7.851 1.00 3.12 C ATOM 0 H MET A 63 17.120 2.433 6.473 1.00 0.97 H new ATOM 0 HA MET A 63 18.157 2.453 4.539 1.00 0.94 H new ATOM 0 HB2 MET A 63 20.017 0.180 5.301 1.00 1.12 H new ATOM 0 HB3 MET A 63 20.385 1.639 4.403 1.00 1.12 H new ATOM 0 HG2 MET A 63 20.071 1.304 7.389 1.00 1.30 H new ATOM 0 HG3 MET A 63 21.469 1.871 6.498 1.00 1.30 H new ATOM 0 HE1 MET A 63 20.891 5.280 8.078 1.00 3.12 H new ATOM 0 HE2 MET A 63 21.099 3.655 8.775 1.00 3.12 H new ATOM 0 HE3 MET A 63 22.072 4.153 7.370 1.00 3.12 H new ATOM 1017 N GLU A 64 16.492 0.041 4.213 1.00 0.73 N ATOM 1018 CA GLU A 64 15.862 -0.955 3.333 1.00 0.64 C ATOM 1019 C GLU A 64 15.077 -0.268 2.210 1.00 0.52 C ATOM 1020 O GLU A 64 14.426 0.751 2.439 1.00 0.49 O ATOM 1021 CB GLU A 64 14.920 -1.862 4.143 1.00 0.70 C ATOM 1022 CG GLU A 64 15.640 -2.762 5.147 1.00 0.88 C ATOM 1023 CD GLU A 64 15.193 -4.209 5.066 1.00 1.35 C ATOM 1024 OE1 GLU A 64 14.129 -4.537 5.625 1.00 1.79 O ATOM 1025 OE2 GLU A 64 15.899 -5.009 4.425 1.00 2.03 O ATOM 0 H GLU A 64 15.878 0.403 4.942 1.00 0.73 H new ATOM 0 HA GLU A 64 16.651 -1.562 2.889 1.00 0.64 H new ATOM 0 HB2 GLU A 64 14.202 -1.239 4.677 1.00 0.70 H new ATOM 0 HB3 GLU A 64 14.350 -2.486 3.454 1.00 0.70 H new ATOM 0 HG2 GLU A 64 16.714 -2.708 4.971 1.00 0.88 H new ATOM 0 HG3 GLU A 64 15.463 -2.388 6.155 1.00 0.88 H new ATOM 1032 N MET A 65 15.134 -0.840 1.002 1.00 0.52 N ATOM 1033 CA MET A 65 14.403 -0.304 -0.157 1.00 0.48 C ATOM 1034 C MET A 65 12.918 -0.673 -0.064 1.00 0.43 C ATOM 1035 O MET A 65 12.505 -1.734 -0.537 1.00 0.62 O ATOM 1036 CB MET A 65 14.995 -0.851 -1.469 1.00 0.58 C ATOM 1037 CG MET A 65 16.315 -0.203 -1.867 1.00 0.71 C ATOM 1038 SD MET A 65 16.276 0.496 -3.537 1.00 1.38 S ATOM 1039 CE MET A 65 15.170 1.884 -3.304 1.00 1.18 C ATOM 0 H MET A 65 15.680 -1.677 0.799 1.00 0.52 H new ATOM 0 HA MET A 65 14.502 0.782 -0.153 1.00 0.48 H new ATOM 0 HB2 MET A 65 15.145 -1.926 -1.368 1.00 0.58 H new ATOM 0 HB3 MET A 65 14.272 -0.704 -2.272 1.00 0.58 H new ATOM 0 HG2 MET A 65 16.558 0.585 -1.154 1.00 0.71 H new ATOM 0 HG3 MET A 65 17.112 -0.944 -1.807 1.00 0.71 H new ATOM 0 HE1 MET A 65 14.329 1.798 -3.992 1.00 1.18 H new ATOM 0 HE2 MET A 65 14.801 1.887 -2.278 1.00 1.18 H new ATOM 0 HE3 MET A 65 15.706 2.813 -3.500 1.00 1.18 H new ATOM 1049 N VAL A 66 12.128 0.194 0.570 1.00 0.32 N ATOM 1050 CA VAL A 66 10.702 -0.060 0.779 1.00 0.28 C ATOM 1051 C VAL A 66 9.812 0.915 0.000 1.00 0.25 C ATOM 1052 O VAL A 66 10.229 2.021 -0.356 1.00 0.30 O ATOM 1053 CB VAL A 66 10.341 -0.011 2.286 1.00 0.29 C ATOM 1054 CG1 VAL A 66 10.937 -1.212 3.014 1.00 0.32 C ATOM 1055 CG2 VAL A 66 10.817 1.288 2.928 1.00 0.31 C ATOM 0 H VAL A 66 12.454 1.083 0.950 1.00 0.32 H new ATOM 0 HA VAL A 66 10.510 -1.062 0.396 1.00 0.28 H new ATOM 0 HB VAL A 66 9.255 -0.049 2.372 1.00 0.29 H new ATOM 0 HG11 VAL A 66 10.675 -1.164 4.071 1.00 0.32 H new ATOM 0 HG12 VAL A 66 10.541 -2.132 2.584 1.00 0.32 H new ATOM 0 HG13 VAL A 66 12.022 -1.200 2.908 1.00 0.32 H new ATOM 0 HG21 VAL A 66 10.549 1.291 3.984 1.00 0.31 H new ATOM 0 HG22 VAL A 66 11.899 1.368 2.828 1.00 0.31 H new ATOM 0 HG23 VAL A 66 10.343 2.134 2.431 1.00 0.31 H new ATOM 1065 N TYR A 67 8.577 0.472 -0.258 1.00 0.23 N ATOM 1066 CA TYR A 67 7.557 1.259 -0.959 1.00 0.22 C ATOM 1067 C TYR A 67 7.066 2.424 -0.089 1.00 0.23 C ATOM 1068 O TYR A 67 6.857 2.265 1.115 1.00 0.36 O ATOM 1069 CB TYR A 67 6.344 0.362 -1.316 1.00 0.22 C ATOM 1070 CG TYR A 67 6.477 -0.459 -2.590 1.00 0.20 C ATOM 1071 CD1 TYR A 67 6.845 0.133 -3.793 1.00 1.16 C ATOM 1072 CD2 TYR A 67 6.135 -1.811 -2.609 1.00 1.15 C ATOM 1073 CE1 TYR A 67 6.931 -0.605 -4.958 1.00 1.13 C ATOM 1074 CE2 TYR A 67 6.214 -2.556 -3.774 1.00 1.19 C ATOM 1075 CZ TYR A 67 6.609 -1.947 -4.944 1.00 0.26 C ATOM 1076 OH TYR A 67 6.697 -2.685 -6.104 1.00 0.32 O ATOM 0 H TYR A 67 8.254 -0.455 0.018 1.00 0.23 H new ATOM 0 HA TYR A 67 8.011 1.656 -1.867 1.00 0.22 H new ATOM 0 HB2 TYR A 67 6.164 -0.320 -0.485 1.00 0.22 H new ATOM 0 HB3 TYR A 67 5.462 0.996 -1.406 1.00 0.22 H new ATOM 0 HD1 TYR A 67 7.068 1.189 -3.817 1.00 1.16 H new ATOM 0 HD2 TYR A 67 5.802 -2.286 -1.698 1.00 1.15 H new ATOM 0 HE1 TYR A 67 7.249 -0.133 -5.876 1.00 1.13 H new ATOM 0 HE2 TYR A 67 5.967 -3.607 -3.765 1.00 1.19 H new ATOM 0 HH TYR A 67 6.913 -3.615 -5.884 1.00 0.32 H new ATOM 1086 N CYS A 68 6.819 3.562 -0.724 1.00 0.17 N ATOM 1087 CA CYS A 68 6.304 4.754 -0.052 1.00 0.17 C ATOM 1088 C CYS A 68 5.527 5.618 -1.042 1.00 0.20 C ATOM 1089 O CYS A 68 5.646 5.442 -2.262 1.00 0.27 O ATOM 1090 CB CYS A 68 7.445 5.570 0.572 1.00 0.16 C ATOM 1091 SG CYS A 68 8.850 5.868 -0.529 1.00 1.61 S ATOM 0 H CYS A 68 6.970 3.688 -1.725 1.00 0.17 H new ATOM 0 HA CYS A 68 5.636 4.433 0.747 1.00 0.17 H new ATOM 0 HB2 CYS A 68 7.049 6.530 0.902 1.00 0.16 H new ATOM 0 HB3 CYS A 68 7.801 5.050 1.461 1.00 0.16 H new ATOM 0 HG CYS A 68 8.706 5.169 -1.616 1.00 1.61 H new ATOM 1097 N LEU A 69 4.713 6.539 -0.528 1.00 0.21 N ATOM 1098 CA LEU A 69 3.941 7.437 -1.393 1.00 0.25 C ATOM 1099 C LEU A 69 4.692 8.765 -1.601 1.00 0.30 C ATOM 1100 O LEU A 69 5.383 9.240 -0.697 1.00 0.41 O ATOM 1101 CB LEU A 69 2.530 7.680 -0.822 1.00 0.36 C ATOM 1102 CG LEU A 69 1.383 7.256 -1.758 1.00 0.48 C ATOM 1103 CD1 LEU A 69 1.547 5.810 -2.206 1.00 0.61 C ATOM 1104 CD2 LEU A 69 0.035 7.459 -1.095 1.00 0.94 C ATOM 0 H LEU A 69 4.570 6.684 0.471 1.00 0.21 H new ATOM 0 HA LEU A 69 3.825 6.957 -2.365 1.00 0.25 H new ATOM 0 HB2 LEU A 69 2.434 7.138 0.119 1.00 0.36 H new ATOM 0 HB3 LEU A 69 2.422 8.740 -0.592 1.00 0.36 H new ATOM 0 HG LEU A 69 1.426 7.892 -2.642 1.00 0.48 H new ATOM 0 HD11 LEU A 69 0.723 5.538 -2.866 1.00 0.61 H new ATOM 0 HD12 LEU A 69 2.491 5.699 -2.740 1.00 0.61 H new ATOM 0 HD13 LEU A 69 1.544 5.156 -1.334 1.00 0.61 H new ATOM 0 HD21 LEU A 69 -0.757 7.152 -1.778 1.00 0.94 H new ATOM 0 HD22 LEU A 69 -0.017 6.860 -0.186 1.00 0.94 H new ATOM 0 HD23 LEU A 69 -0.092 8.512 -0.843 1.00 0.94 H new ATOM 1116 N PRO A 70 4.584 9.368 -2.808 1.00 0.37 N ATOM 1117 CA PRO A 70 5.192 10.667 -3.117 1.00 0.51 C ATOM 1118 C PRO A 70 4.373 11.810 -2.570 1.00 0.71 C ATOM 1119 O PRO A 70 4.705 12.470 -1.583 1.00 1.00 O ATOM 1120 CB PRO A 70 5.198 10.721 -4.664 1.00 0.70 C ATOM 1121 CG PRO A 70 4.269 9.640 -5.135 1.00 0.64 C ATOM 1122 CD PRO A 70 3.750 8.896 -3.926 1.00 0.41 C ATOM 0 HA PRO A 70 6.183 10.764 -2.674 1.00 0.51 H new ATOM 0 HB2 PRO A 70 4.868 11.697 -5.019 1.00 0.70 H new ATOM 0 HB3 PRO A 70 6.204 10.564 -5.053 1.00 0.70 H new ATOM 0 HG2 PRO A 70 3.442 10.070 -5.699 1.00 0.64 H new ATOM 0 HG3 PRO A 70 4.791 8.957 -5.805 1.00 0.64 H new ATOM 0 HD2 PRO A 70 2.696 9.111 -3.752 1.00 0.41 H new ATOM 0 HD3 PRO A 70 3.838 7.818 -4.057 1.00 0.41 H new