USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 470 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 Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 70:sc= -1.75! USER MOD Single : A 16 GLN : amide:sc= -0.679 K(o=-0.68,f=-0.041) USER MOD Single : A 18 LYS NZ :NH3+ 168:sc= -1.72! (180deg=-2.6!) USER MOD Single : A 19 SER OG : rot -114:sc= 1.14 USER MOD Single : A 24 THR OG1 : rot 81:sc= 1.47 USER MOD Single : A 25 MET CE :methyl -179:sc= -8.83! (180deg=-8.93!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 1.15 (180deg=1.15) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.929 K(o=-0.93,f=-7.9!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -37:sc= 0.0999 USER MOD Single : A 38 ASN : amide:sc= 0.0872 K(o=0.087,f=-11!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -2.75 X(o=-2.8,f=-3.2) USER MOD Single : A 50 GLN : amide:sc= -1.46! K(o=-1.5!,f=-0.028) USER MOD Single : A 57 TYR OH : rot 22:sc= 0.116 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -110:sc= 1.29 (180deg=-1.03) USER MOD ----------------------------------------------------------------- ATOM 90 N GLU A 7 -11.531 0.565 6.188 1.00 0.40 N ATOM 91 CA GLU A 7 -10.366 1.395 6.488 1.00 0.30 C ATOM 92 C GLU A 7 -9.665 1.777 5.181 1.00 0.21 C ATOM 93 O GLU A 7 -9.174 0.910 4.459 1.00 0.27 O ATOM 94 CB GLU A 7 -9.421 0.618 7.417 1.00 0.41 C ATOM 95 CG GLU A 7 -8.192 1.385 7.871 1.00 0.62 C ATOM 96 CD GLU A 7 -8.502 2.741 8.466 1.00 0.89 C ATOM 97 OE1 GLU A 7 -9.585 2.917 9.061 1.00 1.62 O ATOM 98 OE2 GLU A 7 -7.644 3.637 8.363 1.00 1.75 O ATOM 0 HA GLU A 7 -10.673 2.311 6.993 1.00 0.30 H new ATOM 0 HB2 GLU A 7 -9.980 0.303 8.298 1.00 0.41 H new ATOM 0 HB3 GLU A 7 -9.097 -0.288 6.905 1.00 0.41 H new ATOM 0 HG2 GLU A 7 -7.656 0.789 8.609 1.00 0.62 H new ATOM 0 HG3 GLU A 7 -7.523 1.516 7.021 1.00 0.62 H new ATOM 105 N LEU A 8 -9.648 3.066 4.864 1.00 0.28 N ATOM 106 CA LEU A 8 -9.051 3.528 3.618 1.00 0.22 C ATOM 107 C LEU A 8 -7.821 4.386 3.834 1.00 0.18 C ATOM 108 O LEU A 8 -7.580 4.916 4.920 1.00 0.23 O ATOM 109 CB LEU A 8 -10.069 4.326 2.807 1.00 0.25 C ATOM 110 CG LEU A 8 -11.318 3.547 2.408 1.00 0.31 C ATOM 111 CD1 LEU A 8 -12.364 4.448 1.767 1.00 0.38 C ATOM 112 CD2 LEU A 8 -10.963 2.403 1.478 1.00 0.32 C ATOM 0 H LEU A 8 -10.038 3.805 5.448 1.00 0.28 H new ATOM 0 HA LEU A 8 -8.744 2.633 3.077 1.00 0.22 H new ATOM 0 HB2 LEU A 8 -10.371 5.198 3.386 1.00 0.25 H new ATOM 0 HB3 LEU A 8 -9.584 4.696 1.904 1.00 0.25 H new ATOM 0 HG LEU A 8 -11.750 3.136 3.320 1.00 0.31 H new ATOM 0 HD11 LEU A 8 -13.238 3.856 1.497 1.00 0.38 H new ATOM 0 HD12 LEU A 8 -12.656 5.225 2.473 1.00 0.38 H new ATOM 0 HD13 LEU A 8 -11.947 4.909 0.871 1.00 0.38 H new ATOM 0 HD21 LEU A 8 -11.869 1.861 1.206 1.00 0.32 H new ATOM 0 HD22 LEU A 8 -10.493 2.798 0.578 1.00 0.32 H new ATOM 0 HD23 LEU A 8 -10.272 1.726 1.981 1.00 0.32 H new ATOM 124 N VAL A 9 -7.066 4.525 2.765 1.00 0.13 N ATOM 125 CA VAL A 9 -5.852 5.323 2.754 1.00 0.12 C ATOM 126 C VAL A 9 -5.708 6.059 1.436 1.00 0.11 C ATOM 127 O VAL A 9 -6.319 5.692 0.431 1.00 0.11 O ATOM 128 CB VAL A 9 -4.582 4.477 2.965 1.00 0.12 C ATOM 129 CG1 VAL A 9 -4.335 4.225 4.434 1.00 0.14 C ATOM 130 CG2 VAL A 9 -4.662 3.167 2.204 1.00 0.13 C ATOM 0 H VAL A 9 -7.277 4.084 1.870 1.00 0.13 H new ATOM 0 HA VAL A 9 -5.948 6.024 3.583 1.00 0.12 H new ATOM 0 HB VAL A 9 -3.739 5.045 2.571 1.00 0.12 H new ATOM 0 HG11 VAL A 9 -3.432 3.626 4.554 1.00 0.14 H new ATOM 0 HG12 VAL A 9 -4.210 5.177 4.950 1.00 0.14 H new ATOM 0 HG13 VAL A 9 -5.184 3.691 4.859 1.00 0.14 H new ATOM 0 HG21 VAL A 9 -3.751 2.592 2.373 1.00 0.13 H new ATOM 0 HG22 VAL A 9 -5.522 2.595 2.553 1.00 0.13 H new ATOM 0 HG23 VAL A 9 -4.770 3.371 1.139 1.00 0.13 H new ATOM 140 N LEU A 10 -4.894 7.094 1.453 1.00 0.11 N ATOM 141 CA LEU A 10 -4.642 7.889 0.263 1.00 0.11 C ATOM 142 C LEU A 10 -3.220 7.661 -0.212 1.00 0.11 C ATOM 143 O LEU A 10 -2.293 7.640 0.598 1.00 0.12 O ATOM 144 CB LEU A 10 -4.855 9.375 0.550 1.00 0.13 C ATOM 145 CG LEU A 10 -4.508 10.312 -0.608 1.00 0.15 C ATOM 146 CD1 LEU A 10 -5.702 10.489 -1.533 1.00 0.16 C ATOM 147 CD2 LEU A 10 -4.030 11.657 -0.081 1.00 0.18 C ATOM 0 H LEU A 10 -4.391 7.408 2.283 1.00 0.11 H new ATOM 0 HA LEU A 10 -5.342 7.581 -0.514 1.00 0.11 H new ATOM 0 HB2 LEU A 10 -5.898 9.531 0.824 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -4.253 9.653 1.415 1.00 0.13 H new ATOM 0 HG LEU A 10 -3.698 9.862 -1.183 1.00 0.15 H new ATOM 0 HD11 LEU A 10 -5.433 11.159 -2.350 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -5.994 9.521 -1.939 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -6.535 10.914 -0.974 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -3.788 12.311 -0.919 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -4.817 12.113 0.519 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -3.142 11.512 0.535 1.00 0.18 H new ATOM 159 N ALA A 11 -3.056 7.466 -1.511 1.00 0.11 N ATOM 160 CA ALA A 11 -1.735 7.254 -2.080 1.00 0.12 C ATOM 161 C ALA A 11 -1.032 8.586 -2.312 1.00 0.12 C ATOM 162 O ALA A 11 -1.401 9.346 -3.212 1.00 0.14 O ATOM 163 CB ALA A 11 -1.832 6.480 -3.383 1.00 0.13 C ATOM 0 H ALA A 11 -3.818 7.450 -2.189 1.00 0.11 H new ATOM 0 HA ALA A 11 -1.149 6.669 -1.371 1.00 0.12 H new ATOM 0 HB1 ALA A 11 -0.833 6.331 -3.793 1.00 0.13 H new ATOM 0 HB2 ALA A 11 -2.296 5.511 -3.197 1.00 0.13 H new ATOM 0 HB3 ALA A 11 -2.437 7.041 -4.095 1.00 0.13 H new ATOM 169 N LEU A 12 -0.030 8.866 -1.491 1.00 0.13 N ATOM 170 CA LEU A 12 0.727 10.102 -1.576 1.00 0.14 C ATOM 171 C LEU A 12 1.595 10.165 -2.827 1.00 0.15 C ATOM 172 O LEU A 12 1.775 11.234 -3.404 1.00 0.19 O ATOM 173 CB LEU A 12 1.614 10.261 -0.344 1.00 0.16 C ATOM 174 CG LEU A 12 0.893 10.767 0.907 1.00 0.17 C ATOM 175 CD1 LEU A 12 -0.076 9.727 1.439 1.00 0.15 C ATOM 176 CD2 LEU A 12 1.895 11.167 1.982 1.00 0.21 C ATOM 0 H LEU A 12 0.280 8.241 -0.747 1.00 0.13 H new ATOM 0 HA LEU A 12 0.002 10.915 -1.628 1.00 0.14 H new ATOM 0 HB2 LEU A 12 2.072 9.298 -0.117 1.00 0.16 H new ATOM 0 HB3 LEU A 12 2.423 10.951 -0.583 1.00 0.16 H new ATOM 0 HG LEU A 12 0.318 11.650 0.627 1.00 0.17 H new ATOM 0 HD11 LEU A 12 -0.574 10.114 2.328 1.00 0.15 H new ATOM 0 HD12 LEU A 12 -0.821 9.500 0.676 1.00 0.15 H new ATOM 0 HD13 LEU A 12 0.470 8.819 1.695 1.00 0.15 H new ATOM 0 HD21 LEU A 12 1.361 11.524 2.863 1.00 0.21 H new ATOM 0 HD22 LEU A 12 2.503 10.304 2.252 1.00 0.21 H new ATOM 0 HD23 LEU A 12 2.539 11.960 1.602 1.00 0.21 H new ATOM 188 N TYR A 13 2.147 9.029 -3.238 1.00 0.15 N ATOM 189 CA TYR A 13 3.012 8.989 -4.413 1.00 0.17 C ATOM 190 C TYR A 13 2.765 7.717 -5.215 1.00 0.16 C ATOM 191 O TYR A 13 2.019 6.839 -4.783 1.00 0.16 O ATOM 192 CB TYR A 13 4.498 9.037 -4.009 1.00 0.19 C ATOM 193 CG TYR A 13 4.787 9.754 -2.707 1.00 0.18 C ATOM 194 CD1 TYR A 13 4.986 11.128 -2.675 1.00 0.20 C ATOM 195 CD2 TYR A 13 4.861 9.053 -1.511 1.00 0.18 C ATOM 196 CE1 TYR A 13 5.247 11.782 -1.489 1.00 0.21 C ATOM 197 CE2 TYR A 13 5.122 9.699 -0.320 1.00 0.19 C ATOM 198 CZ TYR A 13 5.314 11.063 -0.313 1.00 0.21 C ATOM 199 OH TYR A 13 5.568 11.713 0.873 1.00 0.24 O ATOM 0 H TYR A 13 2.013 8.128 -2.779 1.00 0.15 H new ATOM 0 HA TYR A 13 2.776 9.862 -5.021 1.00 0.17 H new ATOM 0 HB2 TYR A 13 4.871 8.016 -3.934 1.00 0.19 H new ATOM 0 HB3 TYR A 13 5.060 9.524 -4.806 1.00 0.19 H new ATOM 0 HD1 TYR A 13 4.936 11.694 -3.594 1.00 0.20 H new ATOM 0 HD2 TYR A 13 4.712 7.983 -1.513 1.00 0.18 H new ATOM 0 HE1 TYR A 13 5.398 12.851 -1.481 1.00 0.21 H new ATOM 0 HE2 TYR A 13 5.175 9.138 0.602 1.00 0.19 H new ATOM 0 HH TYR A 13 5.581 11.063 1.606 1.00 0.24 H new ATOM 209 N ASP A 14 3.391 7.628 -6.381 1.00 0.17 N ATOM 210 CA ASP A 14 3.274 6.458 -7.224 1.00 0.17 C ATOM 211 C ASP A 14 4.261 5.417 -6.741 1.00 0.16 C ATOM 212 O ASP A 14 5.365 5.743 -6.302 1.00 0.21 O ATOM 213 CB ASP A 14 3.530 6.793 -8.704 1.00 0.23 C ATOM 214 CG ASP A 14 4.794 7.601 -8.930 1.00 1.05 C ATOM 215 OD1 ASP A 14 4.727 8.847 -8.843 1.00 2.02 O ATOM 216 OD2 ASP A 14 5.857 7.003 -9.203 1.00 1.06 O ATOM 0 H ASP A 14 3.988 8.362 -6.762 1.00 0.17 H new ATOM 0 HA ASP A 14 2.256 6.075 -7.156 1.00 0.17 H new ATOM 0 HB2 ASP A 14 3.594 5.865 -9.273 1.00 0.23 H new ATOM 0 HB3 ASP A 14 2.678 7.349 -9.096 1.00 0.23 H new ATOM 221 N TYR A 15 3.857 4.176 -6.800 1.00 0.13 N ATOM 222 CA TYR A 15 4.699 3.084 -6.352 1.00 0.12 C ATOM 223 C TYR A 15 4.551 1.880 -7.268 1.00 0.14 C ATOM 224 O TYR A 15 3.452 1.576 -7.725 1.00 0.18 O ATOM 225 CB TYR A 15 4.339 2.685 -4.920 1.00 0.13 C ATOM 226 CG TYR A 15 5.098 1.473 -4.439 1.00 0.16 C ATOM 227 CD1 TYR A 15 6.464 1.539 -4.237 1.00 0.20 C ATOM 228 CD2 TYR A 15 4.453 0.262 -4.206 1.00 0.20 C ATOM 229 CE1 TYR A 15 7.174 0.438 -3.813 1.00 0.27 C ATOM 230 CE2 TYR A 15 5.158 -0.848 -3.781 1.00 0.26 C ATOM 231 CZ TYR A 15 6.520 -0.754 -3.586 1.00 0.29 C ATOM 232 OH TYR A 15 7.232 -1.848 -3.162 1.00 0.37 O ATOM 0 H TYR A 15 2.945 3.889 -7.155 1.00 0.13 H new ATOM 0 HA TYR A 15 5.734 3.424 -6.380 1.00 0.12 H new ATOM 0 HB2 TYR A 15 4.542 3.523 -4.253 1.00 0.13 H new ATOM 0 HB3 TYR A 15 3.269 2.484 -4.862 1.00 0.13 H new ATOM 0 HD1 TYR A 15 6.983 2.469 -4.415 1.00 0.20 H new ATOM 0 HD2 TYR A 15 3.386 0.189 -4.359 1.00 0.20 H new ATOM 0 HE1 TYR A 15 8.241 0.508 -3.659 1.00 0.27 H new ATOM 0 HE2 TYR A 15 4.646 -1.782 -3.603 1.00 0.26 H new ATOM 0 HH TYR A 15 7.528 -1.708 -2.238 1.00 0.37 H new ATOM 242 N GLN A 16 5.656 1.195 -7.518 1.00 0.14 N ATOM 243 CA GLN A 16 5.653 0.015 -8.369 1.00 0.18 C ATOM 244 C GLN A 16 5.978 -1.219 -7.538 1.00 0.16 C ATOM 245 O GLN A 16 6.929 -1.210 -6.753 1.00 0.18 O ATOM 246 CB GLN A 16 6.672 0.174 -9.497 1.00 0.25 C ATOM 247 CG GLN A 16 6.346 -0.646 -10.734 1.00 0.65 C ATOM 248 CD GLN A 16 5.599 0.151 -11.791 1.00 0.91 C ATOM 249 OE1 GLN A 16 5.692 -0.147 -12.981 1.00 1.25 O ATOM 250 NE2 GLN A 16 4.867 1.172 -11.373 1.00 1.92 N ATOM 0 H GLN A 16 6.572 1.438 -7.141 1.00 0.14 H new ATOM 0 HA GLN A 16 4.663 -0.103 -8.810 1.00 0.18 H new ATOM 0 HB2 GLN A 16 6.732 1.226 -9.775 1.00 0.25 H new ATOM 0 HB3 GLN A 16 7.656 -0.115 -9.129 1.00 0.25 H new ATOM 0 HG2 GLN A 16 7.271 -1.031 -11.163 1.00 0.65 H new ATOM 0 HG3 GLN A 16 5.746 -1.508 -10.444 1.00 0.65 H new ATOM 0 HE21 GLN A 16 4.814 1.388 -10.378 1.00 1.92 H new ATOM 0 HE22 GLN A 16 4.356 1.742 -12.046 1.00 1.92 H new ATOM 259 N GLU A 17 5.186 -2.267 -7.711 1.00 0.16 N ATOM 260 CA GLU A 17 5.375 -3.513 -6.971 1.00 0.17 C ATOM 261 C GLU A 17 6.716 -4.168 -7.299 1.00 0.19 C ATOM 262 O GLU A 17 7.143 -4.192 -8.459 1.00 0.24 O ATOM 263 CB GLU A 17 4.232 -4.477 -7.282 1.00 0.19 C ATOM 264 CG GLU A 17 4.113 -4.824 -8.755 1.00 0.25 C ATOM 265 CD GLU A 17 2.755 -5.376 -9.113 1.00 0.31 C ATOM 266 OE1 GLU A 17 2.561 -6.606 -9.015 1.00 0.56 O ATOM 267 OE2 GLU A 17 1.873 -4.579 -9.488 1.00 0.41 O ATOM 0 H GLU A 17 4.400 -2.282 -8.361 1.00 0.16 H new ATOM 0 HA GLU A 17 5.375 -3.275 -5.907 1.00 0.17 H new ATOM 0 HB2 GLU A 17 4.377 -5.395 -6.712 1.00 0.19 H new ATOM 0 HB3 GLU A 17 3.294 -4.036 -6.944 1.00 0.19 H new ATOM 0 HG2 GLU A 17 4.308 -3.933 -9.351 1.00 0.25 H new ATOM 0 HG3 GLU A 17 4.878 -5.555 -9.015 1.00 0.25 H new ATOM 274 N LYS A 18 7.383 -4.688 -6.276 1.00 0.23 N ATOM 275 CA LYS A 18 8.672 -5.343 -6.479 1.00 0.27 C ATOM 276 C LYS A 18 8.596 -6.845 -6.206 1.00 0.36 C ATOM 277 O LYS A 18 9.315 -7.628 -6.821 1.00 0.47 O ATOM 278 CB LYS A 18 9.747 -4.713 -5.588 1.00 0.33 C ATOM 279 CG LYS A 18 9.814 -3.185 -5.670 1.00 0.32 C ATOM 280 CD LYS A 18 10.794 -2.598 -4.659 1.00 0.43 C ATOM 281 CE LYS A 18 10.208 -2.542 -3.247 1.00 0.53 C ATOM 282 NZ LYS A 18 9.987 -3.894 -2.671 1.00 0.63 N ATOM 0 H LYS A 18 7.059 -4.671 -5.309 1.00 0.23 H new ATOM 0 HA LYS A 18 8.941 -5.200 -7.526 1.00 0.27 H new ATOM 0 HB2 LYS A 18 9.561 -5.002 -4.554 1.00 0.33 H new ATOM 0 HB3 LYS A 18 10.718 -5.123 -5.864 1.00 0.33 H new ATOM 0 HG2 LYS A 18 10.111 -2.889 -6.676 1.00 0.32 H new ATOM 0 HG3 LYS A 18 8.822 -2.769 -5.496 1.00 0.32 H new ATOM 0 HD2 LYS A 18 11.704 -3.197 -4.649 1.00 0.43 H new ATOM 0 HD3 LYS A 18 11.078 -1.593 -4.972 1.00 0.43 H new ATOM 0 HE2 LYS A 18 10.881 -1.980 -2.599 1.00 0.53 H new ATOM 0 HE3 LYS A 18 9.262 -2.001 -3.270 1.00 0.53 H new ATOM 0 HZ1 LYS A 18 9.785 -3.809 -1.654 1.00 0.63 H new ATOM 0 HZ2 LYS A 18 9.181 -4.347 -3.148 1.00 0.63 H new ATOM 0 HZ3 LYS A 18 10.840 -4.473 -2.808 1.00 0.63 H new ATOM 296 N SER A 19 7.737 -7.252 -5.283 1.00 0.38 N ATOM 297 CA SER A 19 7.601 -8.661 -4.949 1.00 0.47 C ATOM 298 C SER A 19 6.204 -9.160 -5.310 1.00 0.34 C ATOM 299 O SER A 19 5.311 -8.359 -5.606 1.00 0.25 O ATOM 300 CB SER A 19 7.875 -8.868 -3.454 1.00 0.62 C ATOM 301 OG SER A 19 6.872 -8.260 -2.660 1.00 0.71 O ATOM 0 H SER A 19 7.126 -6.629 -4.754 1.00 0.38 H new ATOM 0 HA SER A 19 8.328 -9.234 -5.524 1.00 0.47 H new ATOM 0 HB2 SER A 19 7.920 -9.935 -3.234 1.00 0.62 H new ATOM 0 HB3 SER A 19 8.848 -8.449 -3.199 1.00 0.62 H new ATOM 0 HG SER A 19 7.264 -7.523 -2.146 1.00 0.71 H new ATOM 307 N PRO A 20 5.989 -10.489 -5.312 1.00 0.41 N ATOM 308 CA PRO A 20 4.681 -11.085 -5.610 1.00 0.39 C ATOM 309 C PRO A 20 3.654 -10.781 -4.519 1.00 0.30 C ATOM 310 O PRO A 20 2.487 -11.157 -4.619 1.00 0.37 O ATOM 311 CB PRO A 20 4.979 -12.591 -5.660 1.00 0.49 C ATOM 312 CG PRO A 20 6.448 -12.675 -5.866 1.00 0.62 C ATOM 313 CD PRO A 20 6.998 -11.533 -5.074 1.00 0.58 C ATOM 0 HA PRO A 20 4.250 -10.693 -6.532 1.00 0.39 H new ATOM 0 HB2 PRO A 20 4.679 -13.085 -4.736 1.00 0.49 H new ATOM 0 HB3 PRO A 20 4.436 -13.076 -6.472 1.00 0.49 H new ATOM 0 HG2 PRO A 20 6.845 -13.628 -5.517 1.00 0.62 H new ATOM 0 HG3 PRO A 20 6.707 -12.589 -6.921 1.00 0.62 H new ATOM 0 HD2 PRO A 20 7.092 -11.777 -4.016 1.00 0.58 H new ATOM 0 HD3 PRO A 20 7.987 -11.233 -5.421 1.00 0.58 H new ATOM 321 N ALA A 21 4.106 -10.111 -3.465 1.00 0.24 N ATOM 322 CA ALA A 21 3.246 -9.738 -2.358 1.00 0.24 C ATOM 323 C ALA A 21 3.121 -8.226 -2.303 1.00 0.19 C ATOM 324 O ALA A 21 2.746 -7.655 -1.283 1.00 0.30 O ATOM 325 CB ALA A 21 3.799 -10.273 -1.045 1.00 0.39 C ATOM 0 H ALA A 21 5.076 -9.814 -3.358 1.00 0.24 H new ATOM 0 HA ALA A 21 2.259 -10.175 -2.511 1.00 0.24 H new ATOM 0 HB1 ALA A 21 3.140 -9.982 -0.227 1.00 0.39 H new ATOM 0 HB2 ALA A 21 3.861 -11.360 -1.092 1.00 0.39 H new ATOM 0 HB3 ALA A 21 4.793 -9.860 -0.874 1.00 0.39 H new ATOM 331 N GLU A 22 3.432 -7.589 -3.418 1.00 0.22 N ATOM 332 CA GLU A 22 3.377 -6.138 -3.523 1.00 0.16 C ATOM 333 C GLU A 22 2.409 -5.733 -4.622 1.00 0.13 C ATOM 334 O GLU A 22 2.160 -6.505 -5.548 1.00 0.17 O ATOM 335 CB GLU A 22 4.769 -5.562 -3.817 1.00 0.22 C ATOM 336 CG GLU A 22 5.475 -5.000 -2.596 1.00 0.20 C ATOM 337 CD GLU A 22 6.969 -5.159 -2.672 1.00 0.53 C ATOM 338 OE1 GLU A 22 7.570 -4.568 -3.584 1.00 0.95 O ATOM 339 OE2 GLU A 22 7.550 -5.878 -1.836 1.00 0.66 O ATOM 0 H GLU A 22 3.729 -8.058 -4.274 1.00 0.22 H new ATOM 0 HA GLU A 22 3.029 -5.737 -2.571 1.00 0.16 H new ATOM 0 HB2 GLU A 22 5.389 -6.344 -4.255 1.00 0.22 H new ATOM 0 HB3 GLU A 22 4.675 -4.774 -4.564 1.00 0.22 H new ATOM 0 HG2 GLU A 22 5.230 -3.943 -2.493 1.00 0.20 H new ATOM 0 HG3 GLU A 22 5.104 -5.502 -1.702 1.00 0.20 H new ATOM 346 N VAL A 23 1.855 -4.534 -4.515 1.00 0.10 N ATOM 347 CA VAL A 23 0.927 -4.038 -5.521 1.00 0.10 C ATOM 348 C VAL A 23 1.303 -2.625 -5.949 1.00 0.11 C ATOM 349 O VAL A 23 1.851 -1.850 -5.166 1.00 0.18 O ATOM 350 CB VAL A 23 -0.549 -4.071 -5.047 1.00 0.11 C ATOM 351 CG1 VAL A 23 -1.131 -5.462 -5.195 1.00 0.14 C ATOM 352 CG2 VAL A 23 -0.683 -3.593 -3.614 1.00 0.11 C ATOM 0 H VAL A 23 2.031 -3.889 -3.745 1.00 0.10 H new ATOM 0 HA VAL A 23 1.008 -4.712 -6.374 1.00 0.10 H new ATOM 0 HB VAL A 23 -1.112 -3.388 -5.683 1.00 0.11 H new ATOM 0 HG11 VAL A 23 -2.167 -5.461 -4.856 1.00 0.14 H new ATOM 0 HG12 VAL A 23 -1.092 -5.763 -6.242 1.00 0.14 H new ATOM 0 HG13 VAL A 23 -0.553 -6.164 -4.593 1.00 0.14 H new ATOM 0 HG21 VAL A 23 -1.731 -3.629 -3.315 1.00 0.11 H new ATOM 0 HG22 VAL A 23 -0.096 -4.237 -2.959 1.00 0.11 H new ATOM 0 HG23 VAL A 23 -0.319 -2.569 -3.537 1.00 0.11 H new ATOM 362 N THR A 24 1.024 -2.311 -7.201 1.00 0.13 N ATOM 363 CA THR A 24 1.338 -1.007 -7.758 1.00 0.13 C ATOM 364 C THR A 24 0.215 -0.008 -7.474 1.00 0.14 C ATOM 365 O THR A 24 -0.965 -0.334 -7.600 1.00 0.19 O ATOM 366 CB THR A 24 1.571 -1.131 -9.279 1.00 0.16 C ATOM 367 OG1 THR A 24 2.696 -1.989 -9.528 1.00 0.21 O ATOM 368 CG2 THR A 24 1.806 0.222 -9.933 1.00 0.17 C ATOM 0 H THR A 24 0.575 -2.949 -7.858 1.00 0.13 H new ATOM 0 HA THR A 24 2.248 -0.637 -7.285 1.00 0.13 H new ATOM 0 HB THR A 24 0.669 -1.558 -9.717 1.00 0.16 H new ATOM 0 HG1 THR A 24 2.414 -2.925 -9.465 1.00 0.21 H new ATOM 0 HG21 THR A 24 1.965 0.086 -11.003 1.00 0.17 H new ATOM 0 HG22 THR A 24 0.936 0.859 -9.774 1.00 0.17 H new ATOM 0 HG23 THR A 24 2.685 0.691 -9.492 1.00 0.17 H new ATOM 376 N MET A 25 0.587 1.206 -7.083 1.00 0.14 N ATOM 377 CA MET A 25 -0.390 2.247 -6.784 1.00 0.15 C ATOM 378 C MET A 25 0.010 3.557 -7.448 1.00 0.15 C ATOM 379 O MET A 25 1.173 3.750 -7.808 1.00 0.18 O ATOM 380 CB MET A 25 -0.537 2.456 -5.272 1.00 0.18 C ATOM 381 CG MET A 25 0.690 3.068 -4.610 1.00 0.20 C ATOM 382 SD MET A 25 0.334 3.824 -3.012 1.00 0.30 S ATOM 383 CE MET A 25 -0.714 2.584 -2.259 1.00 0.56 C ATOM 0 H MET A 25 1.559 1.494 -6.966 1.00 0.14 H new ATOM 0 HA MET A 25 -1.352 1.921 -7.180 1.00 0.15 H new ATOM 0 HB2 MET A 25 -1.397 3.100 -5.086 1.00 0.18 H new ATOM 0 HB3 MET A 25 -0.750 1.496 -4.802 1.00 0.18 H new ATOM 0 HG2 MET A 25 1.447 2.295 -4.478 1.00 0.20 H new ATOM 0 HG3 MET A 25 1.115 3.821 -5.274 1.00 0.20 H new ATOM 0 HE1 MET A 25 -1.027 2.923 -1.272 1.00 0.56 H new ATOM 0 HE2 MET A 25 -1.593 2.423 -2.883 1.00 0.56 H new ATOM 0 HE3 MET A 25 -0.161 1.650 -2.163 1.00 0.56 H new ATOM 393 N LYS A 26 -0.955 4.452 -7.603 1.00 0.17 N ATOM 394 CA LYS A 26 -0.701 5.744 -8.224 1.00 0.19 C ATOM 395 C LYS A 26 -1.175 6.866 -7.314 1.00 0.18 C ATOM 396 O LYS A 26 -2.105 6.684 -6.533 1.00 0.19 O ATOM 397 CB LYS A 26 -1.404 5.863 -9.586 1.00 0.23 C ATOM 398 CG LYS A 26 -1.002 4.800 -10.592 1.00 0.43 C ATOM 399 CD LYS A 26 -1.939 3.608 -10.540 1.00 0.70 C ATOM 400 CE LYS A 26 -1.658 2.631 -11.666 1.00 1.43 C ATOM 401 NZ LYS A 26 -2.663 1.539 -11.714 1.00 2.63 N ATOM 0 H LYS A 26 -1.920 4.307 -7.308 1.00 0.17 H new ATOM 0 HA LYS A 26 0.374 5.826 -8.383 1.00 0.19 H new ATOM 0 HB2 LYS A 26 -2.482 5.811 -9.431 1.00 0.23 H new ATOM 0 HB3 LYS A 26 -1.190 6.845 -10.008 1.00 0.23 H new ATOM 0 HG2 LYS A 26 -1.007 5.226 -11.595 1.00 0.43 H new ATOM 0 HG3 LYS A 26 0.018 4.472 -10.390 1.00 0.43 H new ATOM 0 HD2 LYS A 26 -1.831 3.101 -9.581 1.00 0.70 H new ATOM 0 HD3 LYS A 26 -2.971 3.952 -10.604 1.00 0.70 H new ATOM 0 HE2 LYS A 26 -1.655 3.164 -12.617 1.00 1.43 H new ATOM 0 HE3 LYS A 26 -0.664 2.204 -11.537 1.00 1.43 H new ATOM 0 HZ1 LYS A 26 -2.436 0.893 -12.497 1.00 2.63 H new ATOM 0 HZ2 LYS A 26 -2.649 1.014 -10.816 1.00 2.63 H new ATOM 0 HZ3 LYS A 26 -3.609 1.944 -11.863 1.00 2.63 H new ATOM 415 N LYS A 27 -0.530 8.018 -7.419 1.00 0.20 N ATOM 416 CA LYS A 27 -0.897 9.176 -6.608 1.00 0.21 C ATOM 417 C LYS A 27 -2.340 9.587 -6.896 1.00 0.20 C ATOM 418 O LYS A 27 -2.750 9.685 -8.058 1.00 0.23 O ATOM 419 CB LYS A 27 0.063 10.355 -6.876 1.00 0.28 C ATOM 420 CG LYS A 27 -0.584 11.732 -6.755 1.00 0.30 C ATOM 421 CD LYS A 27 -0.116 12.474 -5.517 1.00 0.43 C ATOM 422 CE LYS A 27 1.224 13.155 -5.746 1.00 0.98 C ATOM 423 NZ LYS A 27 1.762 13.746 -4.492 1.00 1.29 N ATOM 0 H LYS A 27 0.250 8.179 -8.056 1.00 0.20 H new ATOM 0 HA LYS A 27 -0.815 8.901 -5.556 1.00 0.21 H new ATOM 0 HB2 LYS A 27 0.897 10.296 -6.176 1.00 0.28 H new ATOM 0 HB3 LYS A 27 0.479 10.249 -7.878 1.00 0.28 H new ATOM 0 HG2 LYS A 27 -0.350 12.322 -7.641 1.00 0.30 H new ATOM 0 HG3 LYS A 27 -1.668 11.622 -6.723 1.00 0.30 H new ATOM 0 HD2 LYS A 27 -0.860 13.219 -5.236 1.00 0.43 H new ATOM 0 HD3 LYS A 27 -0.033 11.776 -4.684 1.00 0.43 H new ATOM 0 HE2 LYS A 27 1.937 12.432 -6.142 1.00 0.98 H new ATOM 0 HE3 LYS A 27 1.111 13.936 -6.498 1.00 0.98 H new ATOM 0 HZ1 LYS A 27 2.676 14.201 -4.687 1.00 1.29 H new ATOM 0 HZ2 LYS A 27 1.093 14.454 -4.127 1.00 1.29 H new ATOM 0 HZ3 LYS A 27 1.893 12.996 -3.783 1.00 1.29 H new ATOM 437 N GLY A 28 -3.111 9.798 -5.840 1.00 0.21 N ATOM 438 CA GLY A 28 -4.500 10.204 -6.013 1.00 0.23 C ATOM 439 C GLY A 28 -5.453 9.029 -5.968 1.00 0.23 C ATOM 440 O GLY A 28 -6.650 9.184 -6.206 1.00 0.29 O ATOM 0 H GLY A 28 -2.808 9.698 -4.871 1.00 0.21 H new ATOM 0 HA2 GLY A 28 -4.768 10.916 -5.232 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -4.609 10.721 -6.967 1.00 0.23 H new ATOM 444 N ASP A 29 -4.929 7.853 -5.665 1.00 0.21 N ATOM 445 CA ASP A 29 -5.748 6.656 -5.599 1.00 0.22 C ATOM 446 C ASP A 29 -6.134 6.360 -4.163 1.00 0.19 C ATOM 447 O ASP A 29 -5.339 6.564 -3.241 1.00 0.20 O ATOM 448 CB ASP A 29 -5.017 5.450 -6.193 1.00 0.24 C ATOM 449 CG ASP A 29 -5.875 4.686 -7.181 1.00 0.46 C ATOM 450 OD1 ASP A 29 -6.622 3.784 -6.749 1.00 0.77 O ATOM 451 OD2 ASP A 29 -5.819 4.990 -8.392 1.00 0.80 O ATOM 0 H ASP A 29 -3.941 7.702 -5.461 1.00 0.21 H new ATOM 0 HA ASP A 29 -6.648 6.838 -6.186 1.00 0.22 H new ATOM 0 HB2 ASP A 29 -4.108 5.788 -6.690 1.00 0.24 H new ATOM 0 HB3 ASP A 29 -4.711 4.781 -5.388 1.00 0.24 H new ATOM 456 N ILE A 30 -7.358 5.901 -3.972 1.00 0.19 N ATOM 457 CA ILE A 30 -7.838 5.563 -2.645 1.00 0.18 C ATOM 458 C ILE A 30 -7.688 4.062 -2.454 1.00 0.17 C ATOM 459 O ILE A 30 -8.382 3.266 -3.090 1.00 0.23 O ATOM 460 CB ILE A 30 -9.315 6.002 -2.415 1.00 0.20 C ATOM 461 CG1 ILE A 30 -9.424 7.519 -2.166 1.00 0.20 C ATOM 462 CG2 ILE A 30 -9.928 5.249 -1.239 1.00 0.22 C ATOM 463 CD1 ILE A 30 -8.898 8.387 -3.294 1.00 0.22 C ATOM 0 H ILE A 30 -8.037 5.754 -4.719 1.00 0.19 H new ATOM 0 HA ILE A 30 -7.243 6.105 -1.910 1.00 0.18 H new ATOM 0 HB ILE A 30 -9.866 5.760 -3.324 1.00 0.20 H new ATOM 0 HG12 ILE A 30 -10.470 7.770 -1.990 1.00 0.20 H new ATOM 0 HG13 ILE A 30 -8.880 7.764 -1.254 1.00 0.20 H new ATOM 0 HG21 ILE A 30 -10.959 5.572 -1.098 1.00 0.22 H new ATOM 0 HG22 ILE A 30 -9.908 4.178 -1.442 1.00 0.22 H new ATOM 0 HG23 ILE A 30 -9.355 5.457 -0.335 1.00 0.22 H new ATOM 0 HD11 ILE A 30 -9.016 9.438 -3.030 1.00 0.22 H new ATOM 0 HD12 ILE A 30 -7.842 8.170 -3.458 1.00 0.22 H new ATOM 0 HD13 ILE A 30 -9.457 8.177 -4.206 1.00 0.22 H new ATOM 475 N LEU A 31 -6.757 3.685 -1.599 1.00 0.15 N ATOM 476 CA LEU A 31 -6.470 2.283 -1.344 1.00 0.15 C ATOM 477 C LEU A 31 -7.205 1.788 -0.109 1.00 0.14 C ATOM 478 O LEU A 31 -7.439 2.542 0.835 1.00 0.17 O ATOM 479 CB LEU A 31 -4.968 2.076 -1.129 1.00 0.16 C ATOM 480 CG LEU A 31 -4.098 1.917 -2.383 1.00 0.17 C ATOM 481 CD1 LEU A 31 -4.297 0.542 -2.993 1.00 0.18 C ATOM 482 CD2 LEU A 31 -4.373 3.011 -3.407 1.00 0.18 C ATOM 0 H LEU A 31 -6.181 4.335 -1.064 1.00 0.15 H new ATOM 0 HA LEU A 31 -6.806 1.719 -2.214 1.00 0.15 H new ATOM 0 HB2 LEU A 31 -4.588 2.924 -0.559 1.00 0.16 H new ATOM 0 HB3 LEU A 31 -4.834 1.189 -0.510 1.00 0.16 H new ATOM 0 HG LEU A 31 -3.056 2.017 -2.078 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -3.673 0.444 -3.882 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -4.017 -0.222 -2.268 1.00 0.18 H new ATOM 0 HD13 LEU A 31 -5.344 0.414 -3.269 1.00 0.18 H new ATOM 0 HD21 LEU A 31 -3.736 2.861 -4.279 1.00 0.18 H new ATOM 0 HD22 LEU A 31 -5.419 2.971 -3.710 1.00 0.18 H new ATOM 0 HD23 LEU A 31 -4.160 3.985 -2.965 1.00 0.18 H new ATOM 494 N THR A 32 -7.594 0.534 -0.145 1.00 0.16 N ATOM 495 CA THR A 32 -8.251 -0.094 0.983 1.00 0.16 C ATOM 496 C THR A 32 -7.223 -0.759 1.882 1.00 0.14 C ATOM 497 O THR A 32 -6.433 -1.577 1.419 1.00 0.15 O ATOM 498 CB THR A 32 -9.253 -1.153 0.519 1.00 0.19 C ATOM 499 OG1 THR A 32 -10.000 -0.647 -0.587 1.00 0.27 O ATOM 500 CG2 THR A 32 -10.191 -1.535 1.651 1.00 0.20 C ATOM 0 H THR A 32 -7.466 -0.078 -0.951 1.00 0.16 H new ATOM 0 HA THR A 32 -8.782 0.684 1.531 1.00 0.16 H new ATOM 0 HB THR A 32 -8.708 -2.045 0.212 1.00 0.19 H new ATOM 0 HG1 THR A 32 -10.641 -1.325 -0.886 1.00 0.27 H new ATOM 0 HG21 THR A 32 -10.896 -2.289 1.301 1.00 0.20 H new ATOM 0 HG22 THR A 32 -9.613 -1.937 2.483 1.00 0.20 H new ATOM 0 HG23 THR A 32 -10.739 -0.653 1.983 1.00 0.20 H new ATOM 508 N LEU A 33 -7.232 -0.414 3.158 1.00 0.13 N ATOM 509 CA LEU A 33 -6.291 -0.994 4.099 1.00 0.12 C ATOM 510 C LEU A 33 -6.749 -2.382 4.506 1.00 0.13 C ATOM 511 O LEU A 33 -7.886 -2.575 4.942 1.00 0.20 O ATOM 512 CB LEU A 33 -6.120 -0.115 5.338 1.00 0.13 C ATOM 513 CG LEU A 33 -4.788 0.629 5.425 1.00 0.13 C ATOM 514 CD1 LEU A 33 -4.676 1.367 6.744 1.00 0.17 C ATOM 515 CD2 LEU A 33 -3.618 -0.328 5.264 1.00 0.13 C ATOM 0 H LEU A 33 -7.878 0.262 3.565 1.00 0.13 H new ATOM 0 HA LEU A 33 -5.323 -1.063 3.602 1.00 0.12 H new ATOM 0 HB2 LEU A 33 -6.929 0.615 5.361 1.00 0.13 H new ATOM 0 HB3 LEU A 33 -6.229 -0.739 6.225 1.00 0.13 H new ATOM 0 HG LEU A 33 -4.756 1.353 4.611 1.00 0.13 H new ATOM 0 HD11 LEU A 33 -3.721 1.891 6.788 1.00 0.17 H new ATOM 0 HD12 LEU A 33 -5.489 2.088 6.828 1.00 0.17 H new ATOM 0 HD13 LEU A 33 -4.737 0.654 7.566 1.00 0.17 H new ATOM 0 HD21 LEU A 33 -2.682 0.227 5.330 1.00 0.13 H new ATOM 0 HD22 LEU A 33 -3.651 -1.079 6.053 1.00 0.13 H new ATOM 0 HD23 LEU A 33 -3.681 -0.819 4.293 1.00 0.13 H new ATOM 527 N LEU A 34 -5.865 -3.344 4.341 1.00 0.13 N ATOM 528 CA LEU A 34 -6.155 -4.725 4.680 1.00 0.14 C ATOM 529 C LEU A 34 -5.364 -5.148 5.912 1.00 0.16 C ATOM 530 O LEU A 34 -5.829 -5.948 6.724 1.00 0.19 O ATOM 531 CB LEU A 34 -5.814 -5.618 3.491 1.00 0.15 C ATOM 532 CG LEU A 34 -6.431 -5.174 2.160 1.00 0.17 C ATOM 533 CD1 LEU A 34 -5.998 -6.091 1.033 1.00 0.19 C ATOM 534 CD2 LEU A 34 -7.949 -5.132 2.250 1.00 0.20 C ATOM 0 H LEU A 34 -4.927 -3.193 3.969 1.00 0.13 H new ATOM 0 HA LEU A 34 -7.216 -4.825 4.910 1.00 0.14 H new ATOM 0 HB2 LEU A 34 -4.730 -5.654 3.380 1.00 0.15 H new ATOM 0 HB3 LEU A 34 -6.146 -6.633 3.709 1.00 0.15 H new ATOM 0 HG LEU A 34 -6.071 -4.167 1.946 1.00 0.17 H new ATOM 0 HD11 LEU A 34 -6.448 -5.756 0.098 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -4.912 -6.067 0.942 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -6.322 -7.109 1.248 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -8.362 -4.814 1.293 1.00 0.20 H new ATOM 0 HD22 LEU A 34 -8.326 -6.124 2.496 1.00 0.20 H new ATOM 0 HD23 LEU A 34 -8.248 -4.427 3.026 1.00 0.20 H new ATOM 546 N ASN A 35 -4.161 -4.608 6.035 1.00 0.15 N ATOM 547 CA ASN A 35 -3.295 -4.902 7.173 1.00 0.17 C ATOM 548 C ASN A 35 -2.302 -3.766 7.386 1.00 0.16 C ATOM 549 O ASN A 35 -1.773 -3.214 6.421 1.00 0.24 O ATOM 550 CB ASN A 35 -2.535 -6.213 6.955 1.00 0.20 C ATOM 551 CG ASN A 35 -1.748 -6.632 8.182 1.00 0.26 C ATOM 552 OD1 ASN A 35 -0.622 -6.186 8.395 1.00 0.48 O ATOM 553 ND2 ASN A 35 -2.334 -7.496 8.995 1.00 0.56 N ATOM 0 H ASN A 35 -3.758 -3.960 5.358 1.00 0.15 H new ATOM 0 HA ASN A 35 -3.923 -5.004 8.058 1.00 0.17 H new ATOM 0 HB2 ASN A 35 -3.241 -7.001 6.692 1.00 0.20 H new ATOM 0 HB3 ASN A 35 -1.855 -6.100 6.111 1.00 0.20 H new ATOM 0 HD21 ASN A 35 -1.850 -7.816 9.834 1.00 0.56 H new ATOM 0 HD22 ASN A 35 -3.270 -7.842 8.783 1.00 0.56 H new ATOM 560 N SER A 36 -2.053 -3.425 8.643 1.00 0.17 N ATOM 561 CA SER A 36 -1.126 -2.361 8.978 1.00 0.17 C ATOM 562 C SER A 36 -0.344 -2.704 10.250 1.00 0.21 C ATOM 563 O SER A 36 -0.035 -1.830 11.061 1.00 0.26 O ATOM 564 CB SER A 36 -1.890 -1.046 9.153 1.00 0.21 C ATOM 565 OG SER A 36 -3.080 -1.242 9.902 1.00 0.29 O ATOM 0 H SER A 36 -2.485 -3.875 9.450 1.00 0.17 H new ATOM 0 HA SER A 36 -0.410 -2.249 8.164 1.00 0.17 H new ATOM 0 HB2 SER A 36 -1.255 -0.317 9.657 1.00 0.21 H new ATOM 0 HB3 SER A 36 -2.136 -0.632 8.175 1.00 0.21 H new ATOM 0 HG SER A 36 -3.549 -0.387 10.001 1.00 0.29 H new ATOM 571 N THR A 37 -0.017 -3.986 10.416 1.00 0.23 N ATOM 572 CA THR A 37 0.732 -4.439 11.587 1.00 0.30 C ATOM 573 C THR A 37 2.209 -4.064 11.448 1.00 0.28 C ATOM 574 O THR A 37 3.004 -4.212 12.376 1.00 0.32 O ATOM 575 CB THR A 37 0.589 -5.965 11.799 1.00 0.36 C ATOM 576 OG1 THR A 37 1.027 -6.333 13.115 1.00 0.44 O ATOM 577 CG2 THR A 37 1.389 -6.749 10.769 1.00 0.37 C ATOM 0 H THR A 37 -0.258 -4.726 9.757 1.00 0.23 H new ATOM 0 HA THR A 37 0.314 -3.939 12.461 1.00 0.30 H new ATOM 0 HB THR A 37 -0.466 -6.210 11.681 1.00 0.36 H new ATOM 0 HG1 THR A 37 1.801 -5.788 13.366 1.00 0.44 H new ATOM 0 HG21 THR A 37 1.265 -7.817 10.948 1.00 0.37 H new ATOM 0 HG22 THR A 37 1.032 -6.505 9.768 1.00 0.37 H new ATOM 0 HG23 THR A 37 2.444 -6.487 10.851 1.00 0.37 H new ATOM 585 N ASN A 38 2.550 -3.555 10.278 1.00 0.22 N ATOM 586 CA ASN A 38 3.906 -3.143 9.962 1.00 0.21 C ATOM 587 C ASN A 38 3.953 -1.616 9.910 1.00 0.20 C ATOM 588 O ASN A 38 2.957 -0.983 9.578 1.00 0.23 O ATOM 589 CB ASN A 38 4.296 -3.776 8.621 1.00 0.21 C ATOM 590 CG ASN A 38 5.770 -3.642 8.251 1.00 0.23 C ATOM 591 OD1 ASN A 38 6.437 -2.672 8.601 1.00 0.24 O ATOM 592 ND2 ASN A 38 6.288 -4.615 7.512 1.00 0.27 N ATOM 0 H ASN A 38 1.889 -3.415 9.514 1.00 0.22 H new ATOM 0 HA ASN A 38 4.617 -3.474 10.719 1.00 0.21 H new ATOM 0 HB2 ASN A 38 4.038 -4.835 8.647 1.00 0.21 H new ATOM 0 HB3 ASN A 38 3.696 -3.321 7.833 1.00 0.21 H new ATOM 0 HD21 ASN A 38 7.264 -4.569 7.220 1.00 0.27 H new ATOM 0 HD22 ASN A 38 5.710 -5.409 7.236 1.00 0.27 H new ATOM 599 N LYS A 39 5.088 -1.022 10.251 1.00 0.20 N ATOM 600 CA LYS A 39 5.196 0.437 10.249 1.00 0.23 C ATOM 601 C LYS A 39 5.816 0.979 8.963 1.00 0.18 C ATOM 602 O LYS A 39 5.859 2.193 8.757 1.00 0.25 O ATOM 603 CB LYS A 39 5.974 0.954 11.472 1.00 0.38 C ATOM 604 CG LYS A 39 7.406 0.443 11.613 1.00 1.06 C ATOM 605 CD LYS A 39 8.378 1.575 11.923 1.00 1.56 C ATOM 606 CE LYS A 39 8.513 2.529 10.747 1.00 2.65 C ATOM 607 NZ LYS A 39 9.711 3.398 10.864 1.00 3.36 N ATOM 0 H LYS A 39 5.937 -1.515 10.529 1.00 0.20 H new ATOM 0 HA LYS A 39 4.174 0.811 10.305 1.00 0.23 H new ATOM 0 HB2 LYS A 39 5.999 2.043 11.429 1.00 0.38 H new ATOM 0 HB3 LYS A 39 5.421 0.683 12.372 1.00 0.38 H new ATOM 0 HG2 LYS A 39 7.450 -0.303 12.407 1.00 1.06 H new ATOM 0 HG3 LYS A 39 7.708 -0.054 10.691 1.00 1.06 H new ATOM 0 HD2 LYS A 39 8.033 2.123 12.800 1.00 1.56 H new ATOM 0 HD3 LYS A 39 9.355 1.160 12.171 1.00 1.56 H new ATOM 0 HE2 LYS A 39 8.571 1.956 9.822 1.00 2.65 H new ATOM 0 HE3 LYS A 39 7.620 3.151 10.682 1.00 2.65 H new ATOM 0 HZ1 LYS A 39 9.762 4.031 10.041 1.00 3.36 H new ATOM 0 HZ2 LYS A 39 9.645 3.965 11.733 1.00 3.36 H new ATOM 0 HZ3 LYS A 39 10.566 2.807 10.900 1.00 3.36 H new ATOM 621 N ASP A 40 6.286 0.099 8.094 1.00 0.17 N ATOM 622 CA ASP A 40 6.900 0.542 6.841 1.00 0.16 C ATOM 623 C ASP A 40 6.176 -0.018 5.620 1.00 0.13 C ATOM 624 O ASP A 40 6.275 0.537 4.525 1.00 0.14 O ATOM 625 CB ASP A 40 8.376 0.145 6.789 1.00 0.22 C ATOM 626 CG ASP A 40 9.251 1.073 7.609 1.00 0.39 C ATOM 627 OD1 ASP A 40 9.283 2.285 7.306 1.00 0.56 O ATOM 628 OD2 ASP A 40 9.898 0.600 8.565 1.00 0.64 O ATOM 0 H ASP A 40 6.258 -0.912 8.224 1.00 0.17 H new ATOM 0 HA ASP A 40 6.817 1.629 6.816 1.00 0.16 H new ATOM 0 HB2 ASP A 40 8.489 -0.875 7.156 1.00 0.22 H new ATOM 0 HB3 ASP A 40 8.715 0.151 5.753 1.00 0.22 H new ATOM 633 N TRP A 41 5.443 -1.103 5.808 1.00 0.11 N ATOM 634 CA TRP A 41 4.718 -1.741 4.718 1.00 0.11 C ATOM 635 C TRP A 41 3.274 -2.024 5.116 1.00 0.10 C ATOM 636 O TRP A 41 3.020 -2.694 6.116 1.00 0.13 O ATOM 637 CB TRP A 41 5.410 -3.049 4.320 1.00 0.11 C ATOM 638 CG TRP A 41 6.777 -2.849 3.745 1.00 0.14 C ATOM 639 CD1 TRP A 41 7.959 -2.835 4.428 1.00 0.18 C ATOM 640 CD2 TRP A 41 7.103 -2.623 2.370 1.00 0.14 C ATOM 641 NE1 TRP A 41 9.000 -2.629 3.558 1.00 0.21 N ATOM 642 CE2 TRP A 41 8.500 -2.496 2.289 1.00 0.19 C ATOM 643 CE3 TRP A 41 6.350 -2.528 1.196 1.00 0.14 C ATOM 644 CZ2 TRP A 41 9.157 -2.268 1.083 1.00 0.22 C ATOM 645 CZ3 TRP A 41 7.003 -2.299 0.003 1.00 0.17 C ATOM 646 CH2 TRP A 41 8.395 -2.176 -0.047 1.00 0.20 C ATOM 0 H TRP A 41 5.333 -1.564 6.711 1.00 0.11 H new ATOM 0 HA TRP A 41 4.716 -1.059 3.868 1.00 0.11 H new ATOM 0 HB2 TRP A 41 5.484 -3.693 5.196 1.00 0.11 H new ATOM 0 HB3 TRP A 41 4.791 -3.572 3.591 1.00 0.11 H new ATOM 0 HD1 TRP A 41 8.060 -2.967 5.495 1.00 0.18 H new ATOM 0 HE1 TRP A 41 9.986 -2.582 3.814 1.00 0.21 H new ATOM 0 HE3 TRP A 41 5.275 -2.632 1.223 1.00 0.14 H new ATOM 0 HZ2 TRP A 41 10.232 -2.167 1.042 1.00 0.22 H new ATOM 0 HZ3 TRP A 41 6.429 -2.213 -0.908 1.00 0.17 H new ATOM 0 HH2 TRP A 41 8.877 -2.005 -0.998 1.00 0.20 H new ATOM 657 N TRP A 42 2.336 -1.511 4.334 1.00 0.09 N ATOM 658 CA TRP A 42 0.920 -1.714 4.602 1.00 0.10 C ATOM 659 C TRP A 42 0.280 -2.489 3.459 1.00 0.11 C ATOM 660 O TRP A 42 0.567 -2.227 2.292 1.00 0.12 O ATOM 661 CB TRP A 42 0.203 -0.370 4.793 1.00 0.10 C ATOM 662 CG TRP A 42 0.419 0.240 6.150 1.00 0.10 C ATOM 663 CD1 TRP A 42 1.223 -0.242 7.134 1.00 0.11 C ATOM 664 CD2 TRP A 42 -0.175 1.436 6.674 1.00 0.12 C ATOM 665 NE1 TRP A 42 1.172 0.574 8.233 1.00 0.13 N ATOM 666 CE2 TRP A 42 0.322 1.612 7.977 1.00 0.14 C ATOM 667 CE3 TRP A 42 -1.073 2.375 6.172 1.00 0.14 C ATOM 668 CZ2 TRP A 42 -0.051 2.686 8.778 1.00 0.17 C ATOM 669 CZ3 TRP A 42 -1.445 3.444 6.970 1.00 0.17 C ATOM 670 CH2 TRP A 42 -0.933 3.590 8.258 1.00 0.19 C ATOM 0 H TRP A 42 2.531 -0.949 3.505 1.00 0.09 H new ATOM 0 HA TRP A 42 0.823 -2.289 5.523 1.00 0.10 H new ATOM 0 HB2 TRP A 42 0.549 0.328 4.031 1.00 0.10 H new ATOM 0 HB3 TRP A 42 -0.866 -0.512 4.634 1.00 0.10 H new ATOM 0 HD1 TRP A 42 1.818 -1.141 7.060 1.00 0.11 H new ATOM 0 HE1 TRP A 42 1.686 0.430 9.102 1.00 0.13 H new ATOM 0 HE3 TRP A 42 -1.474 2.271 5.174 1.00 0.14 H new ATOM 0 HZ2 TRP A 42 0.343 2.801 9.777 1.00 0.17 H new ATOM 0 HZ3 TRP A 42 -2.142 4.175 6.589 1.00 0.17 H new ATOM 0 HH2 TRP A 42 -1.240 4.435 8.857 1.00 0.19 H new ATOM 681 N LYS A 43 -0.569 -3.455 3.788 1.00 0.12 N ATOM 682 CA LYS A 43 -1.239 -4.241 2.764 1.00 0.15 C ATOM 683 C LYS A 43 -2.533 -3.558 2.368 1.00 0.12 C ATOM 684 O LYS A 43 -3.358 -3.237 3.224 1.00 0.13 O ATOM 685 CB LYS A 43 -1.526 -5.667 3.241 1.00 0.22 C ATOM 686 CG LYS A 43 -2.147 -6.540 2.150 1.00 0.27 C ATOM 687 CD LYS A 43 -2.416 -7.971 2.611 1.00 0.43 C ATOM 688 CE LYS A 43 -2.497 -8.099 4.124 1.00 1.04 C ATOM 689 NZ LYS A 43 -2.501 -9.519 4.558 1.00 1.83 N ATOM 0 H LYS A 43 -0.807 -3.710 4.746 1.00 0.12 H new ATOM 0 HA LYS A 43 -0.576 -4.309 1.902 1.00 0.15 H new ATOM 0 HB2 LYS A 43 -0.598 -6.125 3.583 1.00 0.22 H new ATOM 0 HB3 LYS A 43 -2.198 -5.631 4.098 1.00 0.22 H new ATOM 0 HG2 LYS A 43 -3.083 -6.089 1.820 1.00 0.27 H new ATOM 0 HG3 LYS A 43 -1.482 -6.561 1.287 1.00 0.27 H new ATOM 0 HD2 LYS A 43 -3.350 -8.320 2.171 1.00 0.43 H new ATOM 0 HD3 LYS A 43 -1.626 -8.622 2.238 1.00 0.43 H new ATOM 0 HE2 LYS A 43 -1.651 -7.583 4.578 1.00 1.04 H new ATOM 0 HE3 LYS A 43 -3.401 -7.607 4.483 1.00 1.04 H new ATOM 0 HZ1 LYS A 43 -2.557 -9.565 5.595 1.00 1.83 H new ATOM 0 HZ2 LYS A 43 -3.322 -10.006 4.145 1.00 1.83 H new ATOM 0 HZ3 LYS A 43 -1.627 -9.982 4.238 1.00 1.83 H new ATOM 703 N VAL A 44 -2.703 -3.338 1.078 1.00 0.12 N ATOM 704 CA VAL A 44 -3.883 -2.679 0.552 1.00 0.12 C ATOM 705 C VAL A 44 -4.374 -3.376 -0.710 1.00 0.12 C ATOM 706 O VAL A 44 -3.729 -4.306 -1.207 1.00 0.17 O ATOM 707 CB VAL A 44 -3.596 -1.197 0.225 1.00 0.14 C ATOM 708 CG1 VAL A 44 -3.395 -0.383 1.497 1.00 0.20 C ATOM 709 CG2 VAL A 44 -2.382 -1.079 -0.686 1.00 0.17 C ATOM 0 H VAL A 44 -2.027 -3.611 0.365 1.00 0.12 H new ATOM 0 HA VAL A 44 -4.652 -2.733 1.322 1.00 0.12 H new ATOM 0 HB VAL A 44 -4.463 -0.792 -0.297 1.00 0.14 H new ATOM 0 HG11 VAL A 44 -3.195 0.656 1.236 1.00 0.20 H new ATOM 0 HG12 VAL A 44 -4.295 -0.436 2.109 1.00 0.20 H new ATOM 0 HG13 VAL A 44 -2.551 -0.786 2.057 1.00 0.20 H new ATOM 0 HG21 VAL A 44 -2.193 -0.028 -0.907 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -1.511 -1.507 -0.189 1.00 0.17 H new ATOM 0 HG23 VAL A 44 -2.571 -1.617 -1.615 1.00 0.17 H new ATOM 719 N GLU A 45 -5.519 -2.940 -1.214 1.00 0.13 N ATOM 720 CA GLU A 45 -6.088 -3.510 -2.426 1.00 0.16 C ATOM 721 C GLU A 45 -6.384 -2.415 -3.446 1.00 0.16 C ATOM 722 O GLU A 45 -6.988 -1.390 -3.110 1.00 0.18 O ATOM 723 CB GLU A 45 -7.377 -4.277 -2.113 1.00 0.27 C ATOM 724 CG GLU A 45 -7.977 -4.975 -3.327 1.00 0.40 C ATOM 725 CD GLU A 45 -9.442 -5.311 -3.150 1.00 0.77 C ATOM 726 OE1 GLU A 45 -10.184 -4.467 -2.617 1.00 1.35 O ATOM 727 OE2 GLU A 45 -9.855 -6.422 -3.547 1.00 0.93 O ATOM 0 H GLU A 45 -6.074 -2.191 -0.801 1.00 0.13 H new ATOM 0 HA GLU A 45 -5.357 -4.201 -2.844 1.00 0.16 H new ATOM 0 HB2 GLU A 45 -7.171 -5.019 -1.342 1.00 0.27 H new ATOM 0 HB3 GLU A 45 -8.112 -3.585 -1.701 1.00 0.27 H new ATOM 0 HG2 GLU A 45 -7.859 -4.336 -4.202 1.00 0.40 H new ATOM 0 HG3 GLU A 45 -7.421 -5.891 -3.525 1.00 0.40 H new ATOM 734 N VAL A 46 -5.938 -2.627 -4.679 1.00 0.18 N ATOM 735 CA VAL A 46 -6.180 -1.684 -5.763 1.00 0.21 C ATOM 736 C VAL A 46 -6.911 -2.388 -6.870 1.00 0.24 C ATOM 737 O VAL A 46 -6.385 -3.355 -7.409 1.00 0.25 O ATOM 738 CB VAL A 46 -4.900 -1.104 -6.393 1.00 0.21 C ATOM 739 CG1 VAL A 46 -4.847 0.401 -6.233 1.00 0.23 C ATOM 740 CG2 VAL A 46 -3.661 -1.782 -5.845 1.00 0.26 C ATOM 0 H VAL A 46 -5.403 -3.451 -4.953 1.00 0.18 H new ATOM 0 HA VAL A 46 -6.745 -0.865 -5.318 1.00 0.21 H new ATOM 0 HB VAL A 46 -4.926 -1.311 -7.463 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -3.933 0.783 -6.687 1.00 0.23 H new ATOM 0 HG12 VAL A 46 -5.711 0.850 -6.724 1.00 0.23 H new ATOM 0 HG13 VAL A 46 -4.859 0.655 -5.173 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -2.774 -1.350 -6.309 1.00 0.26 H new ATOM 0 HG22 VAL A 46 -3.613 -1.636 -4.766 1.00 0.26 H new ATOM 0 HG23 VAL A 46 -3.703 -2.849 -6.065 1.00 0.26 H new ATOM 750 N ASN A 47 -8.122 -1.917 -7.158 1.00 0.31 N ATOM 751 CA ASN A 47 -9.001 -2.429 -8.215 1.00 0.40 C ATOM 752 C ASN A 47 -9.423 -3.873 -7.976 1.00 0.46 C ATOM 753 O ASN A 47 -10.611 -4.193 -7.933 1.00 0.94 O ATOM 754 CB ASN A 47 -8.396 -2.233 -9.629 1.00 0.46 C ATOM 755 CG ASN A 47 -7.180 -3.087 -9.994 1.00 0.92 C ATOM 756 OD1 ASN A 47 -7.314 -4.266 -10.317 1.00 1.69 O ATOM 757 ND2 ASN A 47 -5.987 -2.497 -9.985 1.00 0.88 N ATOM 0 H ASN A 47 -8.537 -1.139 -6.644 1.00 0.31 H new ATOM 0 HA ASN A 47 -9.909 -1.827 -8.171 1.00 0.40 H new ATOM 0 HB2 ASN A 47 -9.179 -2.429 -10.362 1.00 0.46 H new ATOM 0 HB3 ASN A 47 -8.117 -1.185 -9.734 1.00 0.46 H new ATOM 0 HD21 ASN A 47 -5.155 -3.024 -10.250 1.00 0.88 H new ATOM 0 HD22 ASN A 47 -5.905 -1.517 -9.713 1.00 0.88 H new ATOM 764 N ASP A 48 -8.445 -4.717 -7.823 1.00 0.33 N ATOM 765 CA ASP A 48 -8.656 -6.142 -7.579 1.00 0.32 C ATOM 766 C ASP A 48 -7.374 -6.819 -7.108 1.00 0.28 C ATOM 767 O ASP A 48 -7.396 -7.965 -6.661 1.00 0.33 O ATOM 768 CB ASP A 48 -9.159 -6.834 -8.850 1.00 0.38 C ATOM 769 CG ASP A 48 -9.812 -8.169 -8.561 1.00 0.47 C ATOM 770 OD1 ASP A 48 -10.924 -8.177 -7.994 1.00 0.62 O ATOM 771 OD2 ASP A 48 -9.215 -9.218 -8.891 1.00 0.52 O ATOM 0 H ASP A 48 -7.462 -4.447 -7.862 1.00 0.33 H new ATOM 0 HA ASP A 48 -9.406 -6.233 -6.794 1.00 0.32 H new ATOM 0 HB2 ASP A 48 -9.874 -6.185 -9.355 1.00 0.38 H new ATOM 0 HB3 ASP A 48 -8.324 -6.982 -9.535 1.00 0.38 H new ATOM 776 N ARG A 49 -6.258 -6.106 -7.183 1.00 0.23 N ATOM 777 CA ARG A 49 -4.981 -6.670 -6.778 1.00 0.21 C ATOM 778 C ARG A 49 -4.705 -6.385 -5.312 1.00 0.19 C ATOM 779 O ARG A 49 -4.805 -5.243 -4.861 1.00 0.30 O ATOM 780 CB ARG A 49 -3.831 -6.119 -7.630 1.00 0.25 C ATOM 781 CG ARG A 49 -3.895 -6.485 -9.111 1.00 0.31 C ATOM 782 CD ARG A 49 -3.849 -7.993 -9.335 1.00 0.35 C ATOM 783 NE ARG A 49 -5.174 -8.604 -9.216 1.00 0.34 N ATOM 784 CZ ARG A 49 -5.408 -9.796 -8.663 1.00 0.46 C ATOM 785 NH1 ARG A 49 -4.404 -10.548 -8.222 1.00 0.64 N ATOM 786 NH2 ARG A 49 -6.648 -10.245 -8.558 1.00 0.51 N ATOM 0 H ARG A 49 -6.212 -5.144 -7.518 1.00 0.23 H new ATOM 0 HA ARG A 49 -5.042 -7.748 -6.929 1.00 0.21 H new ATOM 0 HB2 ARG A 49 -3.819 -5.033 -7.539 1.00 0.25 H new ATOM 0 HB3 ARG A 49 -2.889 -6.483 -7.221 1.00 0.25 H new ATOM 0 HG2 ARG A 49 -4.811 -6.083 -9.543 1.00 0.31 H new ATOM 0 HG3 ARG A 49 -3.063 -6.016 -9.636 1.00 0.31 H new ATOM 0 HD2 ARG A 49 -3.441 -8.201 -10.324 1.00 0.35 H new ATOM 0 HD3 ARG A 49 -3.174 -8.447 -8.610 1.00 0.35 H new ATOM 0 HE ARG A 49 -5.972 -8.084 -9.580 1.00 0.34 H new ATOM 0 HH11 ARG A 49 -3.443 -10.215 -8.305 1.00 0.64 H new ATOM 0 HH12 ARG A 49 -4.595 -11.457 -7.801 1.00 0.64 H new ATOM 0 HH21 ARG A 49 -7.426 -9.680 -8.900 1.00 0.51 H new ATOM 0 HH22 ARG A 49 -6.826 -11.156 -8.135 1.00 0.51 H new ATOM 800 N GLN A 50 -4.363 -7.430 -4.579 1.00 0.15 N ATOM 801 CA GLN A 50 -4.058 -7.304 -3.166 1.00 0.14 C ATOM 802 C GLN A 50 -2.564 -7.468 -2.933 1.00 0.12 C ATOM 803 O GLN A 50 -1.924 -8.345 -3.520 1.00 0.18 O ATOM 804 CB GLN A 50 -4.823 -8.349 -2.357 1.00 0.18 C ATOM 805 CG GLN A 50 -6.274 -7.984 -2.097 1.00 0.24 C ATOM 806 CD GLN A 50 -6.962 -8.946 -1.148 1.00 0.38 C ATOM 807 OE1 GLN A 50 -8.176 -9.123 -1.201 1.00 1.21 O ATOM 808 NE2 GLN A 50 -6.196 -9.585 -0.281 1.00 1.19 N ATOM 0 H GLN A 50 -4.290 -8.380 -4.942 1.00 0.15 H new ATOM 0 HA GLN A 50 -4.364 -6.311 -2.837 1.00 0.14 H new ATOM 0 HB2 GLN A 50 -4.787 -9.301 -2.886 1.00 0.18 H new ATOM 0 HB3 GLN A 50 -4.319 -8.496 -1.402 1.00 0.18 H new ATOM 0 HG2 GLN A 50 -6.322 -6.977 -1.683 1.00 0.24 H new ATOM 0 HG3 GLN A 50 -6.814 -7.966 -3.043 1.00 0.24 H new ATOM 0 HE21 GLN A 50 -5.191 -9.413 -0.265 1.00 1.19 H new ATOM 0 HE22 GLN A 50 -6.610 -10.250 0.372 1.00 1.19 H new ATOM 817 N GLY A 51 -2.013 -6.618 -2.090 1.00 0.10 N ATOM 818 CA GLY A 51 -0.598 -6.689 -1.782 1.00 0.10 C ATOM 819 C GLY A 51 -0.122 -5.543 -0.927 1.00 0.09 C ATOM 820 O GLY A 51 -0.916 -4.722 -0.482 1.00 0.11 O ATOM 0 H GLY A 51 -2.519 -5.875 -1.609 1.00 0.10 H new ATOM 0 HA2 GLY A 51 -0.390 -7.628 -1.269 1.00 0.10 H new ATOM 0 HA3 GLY A 51 -0.030 -6.701 -2.712 1.00 0.10 H new ATOM 824 N PHE A 52 1.172 -5.491 -0.697 1.00 0.09 N ATOM 825 CA PHE A 52 1.764 -4.489 0.169 1.00 0.09 C ATOM 826 C PHE A 52 2.329 -3.291 -0.578 1.00 0.09 C ATOM 827 O PHE A 52 2.762 -3.393 -1.729 1.00 0.09 O ATOM 828 CB PHE A 52 2.878 -5.138 0.980 1.00 0.11 C ATOM 829 CG PHE A 52 2.387 -6.079 2.040 1.00 0.12 C ATOM 830 CD1 PHE A 52 1.822 -7.299 1.700 1.00 0.16 C ATOM 831 CD2 PHE A 52 2.499 -5.744 3.379 1.00 0.14 C ATOM 832 CE1 PHE A 52 1.379 -8.164 2.679 1.00 0.19 C ATOM 833 CE2 PHE A 52 2.059 -6.608 4.360 1.00 0.16 C ATOM 834 CZ PHE A 52 1.501 -7.820 4.011 1.00 0.19 C ATOM 0 H PHE A 52 1.845 -6.141 -1.104 1.00 0.09 H new ATOM 0 HA PHE A 52 0.966 -4.111 0.808 1.00 0.09 H new ATOM 0 HB2 PHE A 52 3.538 -5.681 0.303 1.00 0.11 H new ATOM 0 HB3 PHE A 52 3.475 -4.356 1.450 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.728 -7.574 0.660 1.00 0.16 H new ATOM 0 HD2 PHE A 52 2.935 -4.796 3.658 1.00 0.14 H new ATOM 0 HE1 PHE A 52 0.937 -9.110 2.404 1.00 0.19 H new ATOM 0 HE2 PHE A 52 2.151 -6.336 5.401 1.00 0.16 H new ATOM 0 HZ PHE A 52 1.160 -8.499 4.778 1.00 0.19 H new ATOM 844 N VAL A 53 2.285 -2.153 0.103 1.00 0.10 N ATOM 845 CA VAL A 53 2.819 -0.898 -0.391 1.00 0.10 C ATOM 846 C VAL A 53 3.499 -0.175 0.769 1.00 0.10 C ATOM 847 O VAL A 53 3.221 -0.473 1.933 1.00 0.10 O ATOM 848 CB VAL A 53 1.725 0.024 -0.980 1.00 0.11 C ATOM 849 CG1 VAL A 53 0.982 -0.671 -2.102 1.00 0.12 C ATOM 850 CG2 VAL A 53 0.760 0.487 0.104 1.00 0.11 C ATOM 0 H VAL A 53 1.869 -2.079 1.031 1.00 0.10 H new ATOM 0 HA VAL A 53 3.521 -1.126 -1.193 1.00 0.10 H new ATOM 0 HB VAL A 53 2.215 0.906 -1.393 1.00 0.11 H new ATOM 0 HG11 VAL A 53 0.218 -0.004 -2.501 1.00 0.12 H new ATOM 0 HG12 VAL A 53 1.683 -0.934 -2.894 1.00 0.12 H new ATOM 0 HG13 VAL A 53 0.510 -1.576 -1.720 1.00 0.12 H new ATOM 0 HG21 VAL A 53 0.001 1.134 -0.336 1.00 0.11 H new ATOM 0 HG22 VAL A 53 0.279 -0.380 0.558 1.00 0.11 H new ATOM 0 HG23 VAL A 53 1.308 1.039 0.868 1.00 0.11 H new ATOM 860 N PRO A 54 4.418 0.751 0.482 1.00 0.10 N ATOM 861 CA PRO A 54 5.106 1.516 1.519 1.00 0.11 C ATOM 862 C PRO A 54 4.124 2.320 2.363 1.00 0.10 C ATOM 863 O PRO A 54 3.329 3.094 1.830 1.00 0.10 O ATOM 864 CB PRO A 54 6.008 2.464 0.727 1.00 0.11 C ATOM 865 CG PRO A 54 6.183 1.803 -0.591 1.00 0.12 C ATOM 866 CD PRO A 54 4.884 1.107 -0.863 1.00 0.12 C ATOM 0 HA PRO A 54 5.647 0.874 2.213 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.551 3.448 0.619 1.00 0.11 H new ATOM 0 HB3 PRO A 54 6.965 2.610 1.227 1.00 0.11 H new ATOM 0 HG2 PRO A 54 6.408 2.532 -1.369 1.00 0.12 H new ATOM 0 HG3 PRO A 54 7.011 1.095 -0.568 1.00 0.12 H new ATOM 0 HD2 PRO A 54 4.177 1.758 -1.377 1.00 0.12 H new ATOM 0 HD3 PRO A 54 5.021 0.226 -1.490 1.00 0.12 H new ATOM 874 N ALA A 55 4.181 2.135 3.673 1.00 0.11 N ATOM 875 CA ALA A 55 3.303 2.857 4.587 1.00 0.11 C ATOM 876 C ALA A 55 3.582 4.353 4.511 1.00 0.12 C ATOM 877 O ALA A 55 2.718 5.176 4.801 1.00 0.16 O ATOM 878 CB ALA A 55 3.499 2.367 6.006 1.00 0.12 C ATOM 0 H ALA A 55 4.826 1.490 4.130 1.00 0.11 H new ATOM 0 HA ALA A 55 2.270 2.673 4.292 1.00 0.11 H new ATOM 0 HB1 ALA A 55 2.837 2.916 6.675 1.00 0.12 H new ATOM 0 HB2 ALA A 55 3.268 1.303 6.059 1.00 0.12 H new ATOM 0 HB3 ALA A 55 4.534 2.529 6.307 1.00 0.12 H new ATOM 884 N ALA A 56 4.806 4.690 4.109 1.00 0.12 N ATOM 885 CA ALA A 56 5.225 6.079 3.970 1.00 0.15 C ATOM 886 C ALA A 56 4.637 6.695 2.705 1.00 0.14 C ATOM 887 O ALA A 56 4.694 7.908 2.502 1.00 0.17 O ATOM 888 CB ALA A 56 6.744 6.166 3.945 1.00 0.17 C ATOM 0 H ALA A 56 5.529 4.011 3.872 1.00 0.12 H new ATOM 0 HA ALA A 56 4.854 6.641 4.827 1.00 0.15 H new ATOM 0 HB1 ALA A 56 7.047 7.208 3.841 1.00 0.17 H new ATOM 0 HB2 ALA A 56 7.147 5.762 4.874 1.00 0.17 H new ATOM 0 HB3 ALA A 56 7.128 5.591 3.102 1.00 0.17 H new ATOM 894 N TYR A 57 4.049 5.847 1.872 1.00 0.12 N ATOM 895 CA TYR A 57 3.455 6.294 0.613 1.00 0.12 C ATOM 896 C TYR A 57 1.950 6.382 0.744 1.00 0.12 C ATOM 897 O TYR A 57 1.247 6.718 -0.208 1.00 0.13 O ATOM 898 CB TYR A 57 3.784 5.326 -0.528 1.00 0.11 C ATOM 899 CG TYR A 57 5.167 5.492 -1.114 1.00 0.12 C ATOM 900 CD1 TYR A 57 6.292 5.523 -0.304 1.00 0.13 C ATOM 901 CD2 TYR A 57 5.342 5.617 -2.485 1.00 0.12 C ATOM 902 CE1 TYR A 57 7.551 5.675 -0.839 1.00 0.14 C ATOM 903 CE2 TYR A 57 6.600 5.770 -3.032 1.00 0.14 C ATOM 904 CZ TYR A 57 7.704 5.800 -2.203 1.00 0.14 C ATOM 905 OH TYR A 57 8.963 5.956 -2.734 1.00 0.17 O ATOM 0 H TYR A 57 3.969 4.845 2.043 1.00 0.12 H new ATOM 0 HA TYR A 57 3.872 7.275 0.387 1.00 0.12 H new ATOM 0 HB2 TYR A 57 3.679 4.305 -0.162 1.00 0.11 H new ATOM 0 HB3 TYR A 57 3.049 5.458 -1.322 1.00 0.11 H new ATOM 0 HD1 TYR A 57 6.178 5.426 0.766 1.00 0.13 H new ATOM 0 HD2 TYR A 57 4.480 5.594 -3.135 1.00 0.12 H new ATOM 0 HE1 TYR A 57 8.416 5.696 -0.192 1.00 0.14 H new ATOM 0 HE2 TYR A 57 6.720 5.866 -4.101 1.00 0.14 H new ATOM 0 HH TYR A 57 9.629 5.615 -2.101 1.00 0.17 H new ATOM 915 N VAL A 58 1.461 6.098 1.935 1.00 0.13 N ATOM 916 CA VAL A 58 0.038 6.093 2.176 1.00 0.13 C ATOM 917 C VAL A 58 -0.306 6.785 3.498 1.00 0.16 C ATOM 918 O VAL A 58 0.487 6.775 4.441 1.00 0.19 O ATOM 919 CB VAL A 58 -0.465 4.632 2.148 1.00 0.13 C ATOM 920 CG1 VAL A 58 -1.104 4.214 3.455 1.00 0.16 C ATOM 921 CG2 VAL A 58 -1.413 4.410 0.983 1.00 0.12 C ATOM 0 H VAL A 58 2.031 5.868 2.749 1.00 0.13 H new ATOM 0 HA VAL A 58 -0.466 6.659 1.392 1.00 0.13 H new ATOM 0 HB VAL A 58 0.410 3.997 2.009 1.00 0.13 H new ATOM 0 HG11 VAL A 58 -1.440 3.180 3.381 1.00 0.16 H new ATOM 0 HG12 VAL A 58 -0.375 4.302 4.261 1.00 0.16 H new ATOM 0 HG13 VAL A 58 -1.958 4.859 3.665 1.00 0.16 H new ATOM 0 HG21 VAL A 58 -1.754 3.375 0.984 1.00 0.12 H new ATOM 0 HG22 VAL A 58 -2.271 5.075 1.081 1.00 0.12 H new ATOM 0 HG23 VAL A 58 -0.895 4.621 0.047 1.00 0.12 H new ATOM 931 N LYS A 59 -1.476 7.404 3.552 1.00 0.16 N ATOM 932 CA LYS A 59 -1.918 8.100 4.753 1.00 0.21 C ATOM 933 C LYS A 59 -3.376 7.761 5.058 1.00 0.17 C ATOM 934 O LYS A 59 -4.187 7.621 4.139 1.00 0.16 O ATOM 935 CB LYS A 59 -1.729 9.629 4.575 1.00 0.28 C ATOM 936 CG LYS A 59 -2.939 10.472 4.963 1.00 0.25 C ATOM 937 CD LYS A 59 -3.701 10.958 3.736 1.00 0.43 C ATOM 938 CE LYS A 59 -5.122 11.390 4.080 1.00 0.29 C ATOM 939 NZ LYS A 59 -5.154 12.640 4.885 1.00 0.53 N ATOM 0 H LYS A 59 -2.138 7.439 2.777 1.00 0.16 H new ATOM 0 HA LYS A 59 -1.313 7.773 5.599 1.00 0.21 H new ATOM 0 HB2 LYS A 59 -0.875 9.947 5.173 1.00 0.28 H new ATOM 0 HB3 LYS A 59 -1.482 9.832 3.533 1.00 0.28 H new ATOM 0 HG2 LYS A 59 -3.604 9.885 5.596 1.00 0.25 H new ATOM 0 HG3 LYS A 59 -2.612 11.329 5.552 1.00 0.25 H new ATOM 0 HD2 LYS A 59 -3.167 11.795 3.285 1.00 0.43 H new ATOM 0 HD3 LYS A 59 -3.734 10.163 2.991 1.00 0.43 H new ATOM 0 HE2 LYS A 59 -5.687 11.539 3.160 1.00 0.29 H new ATOM 0 HE3 LYS A 59 -5.618 10.592 4.633 1.00 0.29 H new ATOM 0 HZ1 LYS A 59 -6.141 12.893 5.094 1.00 0.53 H new ATOM 0 HZ2 LYS A 59 -4.638 12.492 5.776 1.00 0.53 H new ATOM 0 HZ3 LYS A 59 -4.705 13.410 4.349 1.00 0.53 H new ATOM 953 N LYS A 60 -3.687 7.604 6.342 1.00 0.18 N ATOM 954 CA LYS A 60 -5.057 7.300 6.781 1.00 0.18 C ATOM 955 C LYS A 60 -5.995 8.402 6.316 1.00 0.20 C ATOM 956 O LYS A 60 -5.711 9.587 6.494 1.00 0.25 O ATOM 957 CB LYS A 60 -5.177 7.194 8.320 1.00 0.20 C ATOM 958 CG LYS A 60 -5.432 5.797 8.894 1.00 0.59 C ATOM 959 CD LYS A 60 -4.288 4.850 8.616 1.00 0.19 C ATOM 960 CE LYS A 60 -4.216 3.740 9.659 1.00 0.35 C ATOM 961 NZ LYS A 60 -5.458 2.921 9.688 1.00 0.84 N ATOM 0 H LYS A 60 -3.011 7.681 7.102 1.00 0.18 H new ATOM 0 HA LYS A 60 -5.322 6.336 6.346 1.00 0.18 H new ATOM 0 HB2 LYS A 60 -4.258 7.581 8.761 1.00 0.20 H new ATOM 0 HB3 LYS A 60 -5.986 7.848 8.644 1.00 0.20 H new ATOM 0 HG2 LYS A 60 -5.587 5.871 9.970 1.00 0.59 H new ATOM 0 HG3 LYS A 60 -6.349 5.392 8.467 1.00 0.59 H new ATOM 0 HD2 LYS A 60 -4.409 4.412 7.625 1.00 0.19 H new ATOM 0 HD3 LYS A 60 -3.349 5.404 8.607 1.00 0.19 H new ATOM 0 HE2 LYS A 60 -3.362 3.097 9.445 1.00 0.35 H new ATOM 0 HE3 LYS A 60 -4.047 4.177 10.643 1.00 0.35 H new ATOM 0 HZ1 LYS A 60 -5.978 3.109 10.569 1.00 0.84 H new ATOM 0 HZ2 LYS A 60 -6.056 3.168 8.874 1.00 0.84 H new ATOM 0 HZ3 LYS A 60 -5.210 1.912 9.642 1.00 0.84 H new ATOM 975 N LEU A 61 -7.110 8.012 5.736 1.00 0.22 N ATOM 976 CA LEU A 61 -8.086 8.984 5.249 1.00 0.27 C ATOM 977 C LEU A 61 -8.994 9.450 6.376 1.00 0.42 C ATOM 978 O LEU A 61 -9.590 10.524 6.305 1.00 0.54 O ATOM 979 CB LEU A 61 -8.921 8.398 4.110 1.00 0.24 C ATOM 980 CG LEU A 61 -8.264 8.438 2.731 1.00 0.21 C ATOM 981 CD1 LEU A 61 -9.020 7.540 1.775 1.00 0.24 C ATOM 982 CD2 LEU A 61 -8.220 9.859 2.191 1.00 0.26 C ATOM 0 H LEU A 61 -7.369 7.037 5.587 1.00 0.22 H new ATOM 0 HA LEU A 61 -7.535 9.844 4.867 1.00 0.27 H new ATOM 0 HB2 LEU A 61 -9.158 7.362 4.351 1.00 0.24 H new ATOM 0 HB3 LEU A 61 -9.866 8.938 4.060 1.00 0.24 H new ATOM 0 HG LEU A 61 -7.239 8.079 2.827 1.00 0.21 H new ATOM 0 HD11 LEU A 61 -8.547 7.573 0.794 1.00 0.24 H new ATOM 0 HD12 LEU A 61 -9.007 6.517 2.150 1.00 0.24 H new ATOM 0 HD13 LEU A 61 -10.051 7.883 1.692 1.00 0.24 H new ATOM 0 HD21 LEU A 61 -7.748 9.860 1.209 1.00 0.26 H new ATOM 0 HD22 LEU A 61 -9.235 10.248 2.106 1.00 0.26 H new ATOM 0 HD23 LEU A 61 -7.646 10.489 2.870 1.00 0.26 H new ATOM 1081 N PRO B 6 11.589 0.166 2.939 1.00 0.27 N ATOM 1082 CA PRO B 6 10.885 0.596 1.732 1.00 0.25 C ATOM 1083 C PRO B 6 11.650 1.687 0.972 1.00 0.23 C ATOM 1084 O PRO B 6 12.573 2.303 1.516 1.00 0.29 O ATOM 1085 CB PRO B 6 9.569 1.144 2.284 1.00 0.38 C ATOM 1086 CG PRO B 6 9.919 1.671 3.632 1.00 0.50 C ATOM 1087 CD PRO B 6 11.029 0.795 4.154 1.00 0.44 C ATOM 0 HA PRO B 6 10.761 -0.212 1.012 1.00 0.25 H new ATOM 0 HB2 PRO B 6 9.166 1.929 1.644 1.00 0.38 H new ATOM 0 HB3 PRO B 6 8.810 0.364 2.348 1.00 0.38 H new ATOM 0 HG2 PRO B 6 10.240 2.711 3.571 1.00 0.50 H new ATOM 0 HG3 PRO B 6 9.056 1.642 4.297 1.00 0.50 H new ATOM 0 HD2 PRO B 6 11.782 1.378 4.685 1.00 0.44 H new ATOM 0 HD3 PRO B 6 10.653 0.048 4.853 1.00 0.44 H new ATOM 1095 N PRO B 7 11.288 1.928 -0.300 1.00 0.31 N ATOM 1096 CA PRO B 7 11.936 2.950 -1.125 1.00 0.38 C ATOM 1097 C PRO B 7 11.676 4.359 -0.596 1.00 0.30 C ATOM 1098 O PRO B 7 10.534 4.711 -0.298 1.00 0.32 O ATOM 1099 CB PRO B 7 11.290 2.772 -2.502 1.00 0.54 C ATOM 1100 CG PRO B 7 9.989 2.099 -2.231 1.00 0.61 C ATOM 1101 CD PRO B 7 10.224 1.221 -1.036 1.00 0.47 C ATOM 0 HA PRO B 7 13.020 2.836 -1.136 1.00 0.38 H new ATOM 0 HB2 PRO B 7 11.143 3.732 -2.996 1.00 0.54 H new ATOM 0 HB3 PRO B 7 11.918 2.169 -3.158 1.00 0.54 H new ATOM 0 HG2 PRO B 7 9.205 2.829 -2.031 1.00 0.61 H new ATOM 0 HG3 PRO B 7 9.666 1.512 -3.090 1.00 0.61 H new ATOM 0 HD2 PRO B 7 9.322 1.112 -0.433 1.00 0.47 H new ATOM 0 HD3 PRO B 7 10.535 0.218 -1.329 1.00 0.47 H new