USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 490 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 7 LYS NZ :NH3+ -122:sc= 0.302 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.113 X(o=-0.11,f=-0.19) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.46 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 MET CE :methyl -174:sc= 0 (180deg=-0.0375) USER MOD Single : A 24 THR OG1 : rot 93:sc= 0.893 USER MOD Single : A 29 ASN : amide:sc= -7.58! C(o=-7.6!,f=-20!) USER MOD Single : A 31 ASN : amide:sc= -0.663 K(o=-0.66,f=-1.3) USER MOD Single : A 33 HIS :FLIP no HE2:sc= -1.72 F(o=-3,f=-1.7) USER MOD Single : A 38 LYS NZ :NH3+ 149:sc= -0.0768 (180deg=-0.617) USER MOD Single : A 41 SER OG : rot 73:sc= -0.447! USER MOD Single : A 43 MET CE :methyl -134:sc= -3.54! (180deg=-4.76!) USER MOD Single : A 44 THR OG1 : rot -140:sc= -0.646 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.888 K(o=-0.89,f=-16!) USER MOD Single : A 59 HIS : no HD1:sc= -0.175 K(o=-0.17,f=-0.7) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 HIS : no HE2:sc= -1.63 K(o=-1.6,f=-12!) USER MOD Single : A 69 THR OG1 : rot 3:sc= 1.08 USER MOD ----------------------------------------------------------------- ATOM 89 N GLY A 6 9.232 -3.977 -5.911 1.00 0.00 N ATOM 90 CA GLY A 6 8.081 -4.800 -6.230 1.00 0.00 C ATOM 91 C GLY A 6 7.335 -4.260 -7.431 1.00 0.00 C ATOM 92 O GLY A 6 7.312 -3.049 -7.650 1.00 0.00 O ATOM 0 HA2 GLY A 6 8.406 -5.821 -6.430 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.411 -4.841 -5.371 1.00 0.00 H new ATOM 96 N LYS A 7 6.725 -5.155 -8.205 1.00 0.00 N ATOM 97 CA LYS A 7 5.974 -4.764 -9.398 1.00 0.00 C ATOM 98 C LYS A 7 5.300 -3.401 -9.215 1.00 0.00 C ATOM 99 O LYS A 7 4.869 -3.056 -8.112 1.00 0.00 O ATOM 100 CB LYS A 7 4.950 -5.843 -9.745 1.00 0.00 C ATOM 101 CG LYS A 7 4.279 -5.613 -11.083 1.00 0.00 C ATOM 102 CD LYS A 7 3.536 -6.849 -11.566 1.00 0.00 C ATOM 103 CE LYS A 7 4.449 -7.764 -12.366 1.00 0.00 C ATOM 104 NZ LYS A 7 3.719 -8.946 -12.904 1.00 0.00 N ATOM 0 H LYS A 7 6.736 -6.159 -8.027 1.00 0.00 H new ATOM 0 HA LYS A 7 6.674 -4.666 -10.228 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.443 -6.815 -9.754 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.190 -5.879 -8.965 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.581 -4.779 -11.001 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.029 -5.329 -11.821 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.133 -7.391 -10.711 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.688 -6.549 -12.182 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.891 -7.205 -13.190 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.270 -8.102 -11.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.167 -9.818 -12.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.729 -8.916 -12.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.751 -8.930 -13.943 1.00 0.00 H new ATOM 118 N ASN A 8 5.255 -2.614 -10.293 1.00 0.00 N ATOM 119 CA ASN A 8 4.676 -1.269 -10.245 1.00 0.00 C ATOM 120 C ASN A 8 3.383 -1.158 -11.056 1.00 0.00 C ATOM 121 O ASN A 8 2.766 -0.098 -11.103 1.00 0.00 O ATOM 122 CB ASN A 8 5.694 -0.246 -10.755 1.00 0.00 C ATOM 123 CG ASN A 8 6.396 -0.707 -12.018 1.00 0.00 C ATOM 124 OD1 ASN A 8 5.802 -0.739 -13.096 1.00 0.00 O ATOM 125 ND2 ASN A 8 7.667 -1.068 -11.890 1.00 0.00 N ATOM 0 H ASN A 8 5.612 -2.885 -11.209 1.00 0.00 H new ATOM 0 HA ASN A 8 4.426 -1.063 -9.204 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.188 0.700 -10.949 1.00 0.00 H new ATOM 0 HB3 ASN A 8 6.436 -0.058 -9.979 1.00 0.00 H new ATOM 0 HD21 ASN A 8 8.191 -1.388 -12.705 1.00 0.00 H new ATOM 0 HD22 ASN A 8 8.120 -1.026 -10.977 1.00 0.00 H new ATOM 132 N ALA A 9 2.974 -2.247 -11.683 1.00 0.00 N ATOM 133 CA ALA A 9 1.754 -2.257 -12.479 1.00 0.00 C ATOM 134 C ALA A 9 1.233 -3.679 -12.601 1.00 0.00 C ATOM 135 O ALA A 9 1.935 -4.567 -13.078 1.00 0.00 O ATOM 136 CB ALA A 9 2.009 -1.660 -13.854 1.00 0.00 C ATOM 0 H ALA A 9 3.468 -3.139 -11.658 1.00 0.00 H new ATOM 0 HA ALA A 9 1.001 -1.647 -11.981 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.086 -1.676 -14.434 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.352 -0.631 -13.746 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.772 -2.245 -14.369 1.00 0.00 H new ATOM 142 N TRP A 10 0.008 -3.897 -12.150 1.00 0.00 N ATOM 143 CA TRP A 10 -0.585 -5.224 -12.197 1.00 0.00 C ATOM 144 C TRP A 10 -1.689 -5.304 -13.243 1.00 0.00 C ATOM 145 O TRP A 10 -2.872 -5.333 -12.912 1.00 0.00 O ATOM 146 CB TRP A 10 -1.122 -5.602 -10.816 1.00 0.00 C ATOM 147 CG TRP A 10 -0.033 -5.874 -9.825 1.00 0.00 C ATOM 148 CD1 TRP A 10 0.491 -7.089 -9.494 1.00 0.00 C ATOM 149 CD2 TRP A 10 0.674 -4.906 -9.041 1.00 0.00 C ATOM 150 NE1 TRP A 10 1.483 -6.937 -8.557 1.00 0.00 N ATOM 151 CE2 TRP A 10 1.616 -5.603 -8.264 1.00 0.00 C ATOM 152 CE3 TRP A 10 0.601 -3.516 -8.924 1.00 0.00 C ATOM 153 CZ2 TRP A 10 2.482 -4.954 -7.383 1.00 0.00 C ATOM 154 CZ3 TRP A 10 1.459 -2.872 -8.046 1.00 0.00 C ATOM 155 CH2 TRP A 10 2.387 -3.593 -7.289 1.00 0.00 C ATOM 0 H TRP A 10 -0.592 -3.176 -11.749 1.00 0.00 H new ATOM 0 HA TRP A 10 0.190 -5.934 -12.485 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.753 -4.795 -10.443 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.754 -6.485 -10.906 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.172 -8.034 -9.909 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.032 -7.692 -8.146 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -0.112 -2.952 -9.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 3.201 -5.507 -6.797 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 1.410 -1.798 -7.945 1.00 0.00 H new ATOM 0 HH2 TRP A 10 3.044 -3.063 -6.615 1.00 0.00 H new ATOM 166 N PRO A 11 -1.317 -5.354 -14.534 1.00 0.00 N ATOM 167 CA PRO A 11 -2.290 -5.447 -15.623 1.00 0.00 C ATOM 168 C PRO A 11 -3.130 -6.712 -15.511 1.00 0.00 C ATOM 169 O PRO A 11 -4.309 -6.726 -15.865 1.00 0.00 O ATOM 170 CB PRO A 11 -1.426 -5.481 -16.889 1.00 0.00 C ATOM 171 CG PRO A 11 -0.066 -5.878 -16.425 1.00 0.00 C ATOM 172 CD PRO A 11 0.070 -5.342 -15.029 1.00 0.00 C ATOM 0 HA PRO A 11 -2.999 -4.620 -15.615 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.818 -6.194 -17.614 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.406 -4.507 -17.378 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.050 -6.962 -16.439 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.704 -5.466 -17.077 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.722 -5.967 -14.418 1.00 0.00 H new ATOM 0 HD3 PRO A 11 0.493 -4.337 -15.022 1.00 0.00 H new ATOM 179 N GLU A 12 -2.512 -7.775 -15.004 1.00 0.00 N ATOM 180 CA GLU A 12 -3.195 -9.049 -14.829 1.00 0.00 C ATOM 181 C GLU A 12 -4.340 -8.935 -13.826 1.00 0.00 C ATOM 182 O GLU A 12 -5.191 -9.821 -13.744 1.00 0.00 O ATOM 183 CB GLU A 12 -2.208 -10.117 -14.376 1.00 0.00 C ATOM 184 CG GLU A 12 -1.524 -9.786 -13.069 1.00 0.00 C ATOM 185 CD GLU A 12 -0.100 -9.303 -13.263 1.00 0.00 C ATOM 186 OE1 GLU A 12 0.162 -8.630 -14.283 1.00 0.00 O ATOM 187 OE2 GLU A 12 0.750 -9.595 -12.396 1.00 0.00 O ATOM 0 H GLU A 12 -1.536 -7.777 -14.707 1.00 0.00 H new ATOM 0 HA GLU A 12 -3.618 -9.336 -15.792 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -2.733 -11.066 -14.272 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.452 -10.254 -15.149 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.096 -9.019 -12.548 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.520 -10.670 -12.431 1.00 0.00 H new ATOM 194 N LEU A 13 -4.368 -7.840 -13.066 1.00 0.00 N ATOM 195 CA LEU A 13 -5.423 -7.629 -12.086 1.00 0.00 C ATOM 196 C LEU A 13 -6.680 -7.086 -12.760 1.00 0.00 C ATOM 197 O LEU A 13 -7.781 -7.205 -12.223 1.00 0.00 O ATOM 198 CB LEU A 13 -4.960 -6.676 -10.975 1.00 0.00 C ATOM 199 CG LEU A 13 -4.016 -7.300 -9.943 1.00 0.00 C ATOM 200 CD1 LEU A 13 -3.732 -6.320 -8.817 1.00 0.00 C ATOM 201 CD2 LEU A 13 -4.604 -8.593 -9.395 1.00 0.00 C ATOM 0 H LEU A 13 -3.675 -7.093 -13.112 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.658 -8.592 -11.633 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.461 -5.822 -11.433 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.838 -6.291 -10.457 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.073 -7.535 -10.437 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.060 -6.782 -8.094 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.266 -5.423 -9.224 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.666 -6.052 -8.324 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.920 -9.022 -8.663 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.561 -8.384 -8.918 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.752 -9.300 -10.211 1.00 0.00 H new ATOM 213 N VAL A 14 -6.516 -6.505 -13.949 1.00 0.00 N ATOM 214 CA VAL A 14 -7.646 -5.959 -14.692 1.00 0.00 C ATOM 215 C VAL A 14 -8.697 -7.039 -14.943 1.00 0.00 C ATOM 216 O VAL A 14 -8.424 -8.037 -15.610 1.00 0.00 O ATOM 217 CB VAL A 14 -7.195 -5.370 -16.045 1.00 0.00 C ATOM 218 CG1 VAL A 14 -8.377 -4.776 -16.797 1.00 0.00 C ATOM 219 CG2 VAL A 14 -6.110 -4.325 -15.838 1.00 0.00 C ATOM 0 H VAL A 14 -5.614 -6.402 -14.415 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.078 -5.162 -14.086 1.00 0.00 H new ATOM 0 HB VAL A 14 -6.782 -6.179 -16.648 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.035 -4.367 -17.748 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.118 -5.553 -16.982 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.826 -3.982 -16.201 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -5.805 -3.921 -16.803 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.495 -3.519 -15.213 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -5.251 -4.784 -15.349 1.00 0.00 H new ATOM 229 N GLY A 15 -9.891 -6.842 -14.395 1.00 0.00 N ATOM 230 CA GLY A 15 -10.950 -7.819 -14.563 1.00 0.00 C ATOM 231 C GLY A 15 -11.159 -8.656 -13.315 1.00 0.00 C ATOM 232 O GLY A 15 -12.176 -9.335 -13.175 1.00 0.00 O ATOM 0 H GLY A 15 -10.144 -6.025 -13.839 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -11.879 -7.307 -14.815 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -10.709 -8.473 -15.401 1.00 0.00 H new ATOM 236 N LYS A 16 -10.193 -8.599 -12.402 1.00 0.00 N ATOM 237 CA LYS A 16 -10.273 -9.345 -11.153 1.00 0.00 C ATOM 238 C LYS A 16 -11.037 -8.548 -10.103 1.00 0.00 C ATOM 239 O LYS A 16 -11.396 -7.396 -10.331 1.00 0.00 O ATOM 240 CB LYS A 16 -8.866 -9.664 -10.642 1.00 0.00 C ATOM 241 CG LYS A 16 -8.552 -11.149 -10.587 1.00 0.00 C ATOM 242 CD LYS A 16 -7.096 -11.394 -10.228 1.00 0.00 C ATOM 243 CE LYS A 16 -6.638 -12.773 -10.673 1.00 0.00 C ATOM 244 NZ LYS A 16 -6.164 -12.771 -12.085 1.00 0.00 N ATOM 0 H LYS A 16 -9.345 -8.042 -12.506 1.00 0.00 H new ATOM 0 HA LYS A 16 -10.806 -10.277 -11.340 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.136 -9.172 -11.285 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.748 -9.241 -9.645 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.196 -11.632 -9.852 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.772 -11.605 -11.552 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.472 -10.633 -10.696 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.964 -11.296 -9.150 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.835 -13.117 -10.021 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.460 -13.481 -10.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.860 -13.730 -12.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.937 -12.467 -12.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.363 -12.115 -12.181 1.00 0.00 H new ATOM 258 N SER A 17 -11.275 -9.160 -8.949 1.00 0.00 N ATOM 259 CA SER A 17 -11.988 -8.490 -7.868 1.00 0.00 C ATOM 260 C SER A 17 -11.076 -7.489 -7.171 1.00 0.00 C ATOM 261 O SER A 17 -9.880 -7.734 -7.014 1.00 0.00 O ATOM 262 CB SER A 17 -12.499 -9.507 -6.848 1.00 0.00 C ATOM 263 OG SER A 17 -11.447 -9.955 -6.011 1.00 0.00 O ATOM 0 H SER A 17 -10.986 -10.115 -8.738 1.00 0.00 H new ATOM 0 HA SER A 17 -12.838 -7.962 -8.301 1.00 0.00 H new ATOM 0 HB2 SER A 17 -13.285 -9.057 -6.242 1.00 0.00 H new ATOM 0 HB3 SER A 17 -12.944 -10.356 -7.367 1.00 0.00 H new ATOM 0 HG SER A 17 -11.797 -10.604 -5.365 1.00 0.00 H new ATOM 269 N GLY A 18 -11.643 -6.365 -6.747 1.00 0.00 N ATOM 270 CA GLY A 18 -10.856 -5.354 -6.066 1.00 0.00 C ATOM 271 C GLY A 18 -10.084 -5.927 -4.892 1.00 0.00 C ATOM 272 O GLY A 18 -8.991 -5.463 -4.567 1.00 0.00 O ATOM 0 H GLY A 18 -12.630 -6.136 -6.862 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.159 -4.902 -6.771 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -11.514 -4.559 -5.714 1.00 0.00 H new ATOM 276 N ASN A 19 -10.658 -6.948 -4.257 1.00 0.00 N ATOM 277 CA ASN A 19 -10.021 -7.592 -3.114 1.00 0.00 C ATOM 278 C ASN A 19 -8.786 -8.371 -3.548 1.00 0.00 C ATOM 279 O ASN A 19 -7.699 -8.183 -3.000 1.00 0.00 O ATOM 280 CB ASN A 19 -11.007 -8.527 -2.408 1.00 0.00 C ATOM 281 CG ASN A 19 -11.549 -7.930 -1.124 1.00 0.00 C ATOM 282 OD1 ASN A 19 -10.956 -8.080 -0.056 1.00 0.00 O ATOM 283 ND2 ASN A 19 -12.684 -7.246 -1.222 1.00 0.00 N ATOM 0 H ASN A 19 -11.561 -7.345 -4.516 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.712 -6.812 -2.418 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -11.836 -8.751 -3.080 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -10.512 -9.472 -2.186 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -13.097 -6.821 -0.392 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -13.143 -7.146 -2.128 1.00 0.00 H new ATOM 290 N MET A 20 -8.955 -9.245 -4.533 1.00 0.00 N ATOM 291 CA MET A 20 -7.841 -10.040 -5.033 1.00 0.00 C ATOM 292 C MET A 20 -6.775 -9.128 -5.626 1.00 0.00 C ATOM 293 O MET A 20 -5.584 -9.441 -5.591 1.00 0.00 O ATOM 294 CB MET A 20 -8.323 -11.044 -6.083 1.00 0.00 C ATOM 295 CG MET A 20 -7.516 -12.333 -6.106 1.00 0.00 C ATOM 296 SD MET A 20 -8.433 -13.741 -5.450 1.00 0.00 S ATOM 297 CE MET A 20 -8.734 -13.199 -3.769 1.00 0.00 C ATOM 0 H MET A 20 -9.846 -9.420 -4.998 1.00 0.00 H new ATOM 0 HA MET A 20 -7.409 -10.595 -4.200 1.00 0.00 H new ATOM 0 HB2 MET A 20 -9.369 -11.283 -5.892 1.00 0.00 H new ATOM 0 HB3 MET A 20 -8.277 -10.578 -7.067 1.00 0.00 H new ATOM 0 HG2 MET A 20 -7.212 -12.548 -7.130 1.00 0.00 H new ATOM 0 HG3 MET A 20 -6.604 -12.196 -5.525 1.00 0.00 H new ATOM 0 HE1 MET A 20 -9.199 -14.007 -3.204 1.00 0.00 H new ATOM 0 HE2 MET A 20 -7.789 -12.925 -3.300 1.00 0.00 H new ATOM 0 HE3 MET A 20 -9.398 -12.335 -3.779 1.00 0.00 H new ATOM 307 N ALA A 21 -7.214 -7.990 -6.154 1.00 0.00 N ATOM 308 CA ALA A 21 -6.303 -7.017 -6.739 1.00 0.00 C ATOM 309 C ALA A 21 -5.395 -6.426 -5.667 1.00 0.00 C ATOM 310 O ALA A 21 -4.171 -6.567 -5.724 1.00 0.00 O ATOM 311 CB ALA A 21 -7.088 -5.917 -7.436 1.00 0.00 C ATOM 0 H ALA A 21 -8.197 -7.720 -6.188 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.680 -7.522 -7.477 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.396 -5.195 -7.870 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.701 -6.352 -8.226 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.731 -5.415 -6.713 1.00 0.00 H new ATOM 317 N ALA A 22 -6.006 -5.778 -4.676 1.00 0.00 N ATOM 318 CA ALA A 22 -5.251 -5.177 -3.584 1.00 0.00 C ATOM 319 C ALA A 22 -4.361 -6.212 -2.906 1.00 0.00 C ATOM 320 O ALA A 22 -3.233 -5.915 -2.514 1.00 0.00 O ATOM 321 CB ALA A 22 -6.197 -4.540 -2.572 1.00 0.00 C ATOM 0 H ALA A 22 -7.017 -5.658 -4.609 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.610 -4.399 -3.999 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.618 -4.095 -1.762 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.788 -3.767 -3.063 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.862 -5.302 -2.166 1.00 0.00 H new ATOM 327 N ALA A 23 -4.877 -7.429 -2.773 1.00 0.00 N ATOM 328 CA ALA A 23 -4.128 -8.509 -2.147 1.00 0.00 C ATOM 329 C ALA A 23 -2.916 -8.882 -2.992 1.00 0.00 C ATOM 330 O ALA A 23 -1.816 -9.054 -2.472 1.00 0.00 O ATOM 331 CB ALA A 23 -5.023 -9.721 -1.936 1.00 0.00 C ATOM 0 H ALA A 23 -5.810 -7.691 -3.090 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.775 -8.165 -1.175 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.449 -10.520 -1.467 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.859 -9.448 -1.291 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -5.404 -10.064 -2.898 1.00 0.00 H new ATOM 337 N THR A 24 -3.127 -8.991 -4.300 1.00 0.00 N ATOM 338 CA THR A 24 -2.050 -9.336 -5.224 1.00 0.00 C ATOM 339 C THR A 24 -0.922 -8.317 -5.141 1.00 0.00 C ATOM 340 O THR A 24 0.254 -8.681 -5.130 1.00 0.00 O ATOM 341 CB THR A 24 -2.583 -9.412 -6.656 1.00 0.00 C ATOM 342 OG1 THR A 24 -3.605 -10.388 -6.759 1.00 0.00 O ATOM 343 CG2 THR A 24 -1.519 -9.754 -7.676 1.00 0.00 C ATOM 0 H THR A 24 -4.033 -8.846 -4.745 1.00 0.00 H new ATOM 0 HA THR A 24 -1.657 -10.312 -4.940 1.00 0.00 H new ATOM 0 HB THR A 24 -2.964 -8.414 -6.874 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.478 -9.963 -6.625 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.966 -9.791 -8.669 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.739 -8.993 -7.657 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.084 -10.725 -7.437 1.00 0.00 H new ATOM 351 N VAL A 25 -1.285 -7.041 -5.085 1.00 0.00 N ATOM 352 CA VAL A 25 -0.296 -5.976 -5.004 1.00 0.00 C ATOM 353 C VAL A 25 0.479 -6.032 -3.692 1.00 0.00 C ATOM 354 O VAL A 25 1.709 -6.011 -3.690 1.00 0.00 O ATOM 355 CB VAL A 25 -0.950 -4.587 -5.151 1.00 0.00 C ATOM 356 CG1 VAL A 25 0.106 -3.490 -5.155 1.00 0.00 C ATOM 357 CG2 VAL A 25 -1.798 -4.530 -6.413 1.00 0.00 C ATOM 0 H VAL A 25 -2.253 -6.721 -5.094 1.00 0.00 H new ATOM 0 HA VAL A 25 0.398 -6.130 -5.831 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.602 -4.421 -4.293 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.378 -2.519 -5.260 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.664 -3.518 -4.219 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.790 -3.646 -5.989 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.252 -3.543 -6.502 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.169 -4.719 -7.283 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -2.581 -5.286 -6.360 1.00 0.00 H new ATOM 367 N GLU A 26 -0.240 -6.092 -2.578 1.00 0.00 N ATOM 368 CA GLU A 26 0.397 -6.137 -1.266 1.00 0.00 C ATOM 369 C GLU A 26 1.197 -7.424 -1.074 1.00 0.00 C ATOM 370 O GLU A 26 2.175 -7.447 -0.329 1.00 0.00 O ATOM 371 CB GLU A 26 -0.650 -6.002 -0.161 1.00 0.00 C ATOM 372 CG GLU A 26 -1.611 -4.844 -0.375 1.00 0.00 C ATOM 373 CD GLU A 26 -1.622 -3.865 0.783 1.00 0.00 C ATOM 374 OE1 GLU A 26 -1.156 -4.237 1.881 1.00 0.00 O ATOM 375 OE2 GLU A 26 -2.099 -2.726 0.593 1.00 0.00 O ATOM 0 H GLU A 26 -1.260 -6.111 -2.555 1.00 0.00 H new ATOM 0 HA GLU A 26 1.090 -5.298 -1.208 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.219 -6.929 -0.096 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.143 -5.871 0.795 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.338 -4.316 -1.288 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.617 -5.236 -0.522 1.00 0.00 H new ATOM 382 N ARG A 27 0.778 -8.495 -1.741 1.00 0.00 N ATOM 383 CA ARG A 27 1.470 -9.777 -1.625 1.00 0.00 C ATOM 384 C ARG A 27 2.690 -9.821 -2.538 1.00 0.00 C ATOM 385 O ARG A 27 3.805 -10.080 -2.085 1.00 0.00 O ATOM 386 CB ARG A 27 0.525 -10.936 -1.955 1.00 0.00 C ATOM 387 CG ARG A 27 -0.046 -11.617 -0.721 1.00 0.00 C ATOM 388 CD ARG A 27 -1.503 -12.000 -0.915 1.00 0.00 C ATOM 389 NE ARG A 27 -1.667 -13.026 -1.943 1.00 0.00 N ATOM 390 CZ ARG A 27 -2.667 -13.906 -1.964 1.00 0.00 C ATOM 391 NH1 ARG A 27 -3.600 -13.888 -1.021 1.00 0.00 N ATOM 392 NH2 ARG A 27 -2.733 -14.807 -2.934 1.00 0.00 N ATOM 0 H ARG A 27 -0.030 -8.503 -2.363 1.00 0.00 H new ATOM 0 HA ARG A 27 1.805 -9.883 -0.593 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.296 -10.563 -2.568 1.00 0.00 H new ATOM 0 HB3 ARG A 27 1.061 -11.673 -2.553 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.538 -12.509 -0.495 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.044 -10.951 0.137 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.911 -12.363 0.028 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.077 -11.115 -1.191 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.974 -13.071 -2.690 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.555 -13.197 -0.272 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.362 -14.565 -1.045 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.019 -14.826 -3.662 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.498 -15.482 -2.952 1.00 0.00 H new ATOM 406 N GLU A 28 2.476 -9.562 -3.823 1.00 0.00 N ATOM 407 CA GLU A 28 3.566 -9.567 -4.791 1.00 0.00 C ATOM 408 C GLU A 28 4.568 -8.469 -4.463 1.00 0.00 C ATOM 409 O GLU A 28 5.772 -8.632 -4.657 1.00 0.00 O ATOM 410 CB GLU A 28 3.031 -9.369 -6.211 1.00 0.00 C ATOM 411 CG GLU A 28 2.431 -10.625 -6.819 1.00 0.00 C ATOM 412 CD GLU A 28 2.442 -10.594 -8.335 1.00 0.00 C ATOM 413 OE1 GLU A 28 2.134 -9.526 -8.908 1.00 0.00 O ATOM 414 OE2 GLU A 28 2.762 -11.633 -8.949 1.00 0.00 O ATOM 0 H GLU A 28 1.560 -9.347 -4.218 1.00 0.00 H new ATOM 0 HA GLU A 28 4.064 -10.535 -4.736 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.274 -8.585 -6.198 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.842 -9.019 -6.850 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.988 -11.495 -6.472 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.406 -10.742 -6.468 1.00 0.00 H new ATOM 421 N ASN A 29 4.057 -7.350 -3.962 1.00 0.00 N ATOM 422 CA ASN A 29 4.897 -6.215 -3.602 1.00 0.00 C ATOM 423 C ASN A 29 4.668 -5.816 -2.148 1.00 0.00 C ATOM 424 O ASN A 29 3.952 -4.857 -1.858 1.00 0.00 O ATOM 425 CB ASN A 29 4.605 -5.037 -4.532 1.00 0.00 C ATOM 426 CG ASN A 29 5.468 -3.829 -4.226 1.00 0.00 C ATOM 427 OD1 ASN A 29 5.970 -3.681 -3.108 1.00 0.00 O ATOM 428 ND2 ASN A 29 5.649 -2.964 -5.220 1.00 0.00 N ATOM 0 H ASN A 29 3.061 -7.205 -3.796 1.00 0.00 H new ATOM 0 HA ASN A 29 5.942 -6.503 -3.714 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.769 -5.344 -5.565 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.554 -4.761 -4.444 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.224 -2.134 -5.076 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.213 -3.131 -6.127 1.00 0.00 H new ATOM 435 N ARG A 30 5.293 -6.553 -1.236 1.00 0.00 N ATOM 436 CA ARG A 30 5.166 -6.283 0.192 1.00 0.00 C ATOM 437 C ARG A 30 5.707 -4.900 0.563 1.00 0.00 C ATOM 438 O ARG A 30 5.587 -4.476 1.713 1.00 0.00 O ATOM 439 CB ARG A 30 5.899 -7.360 0.997 1.00 0.00 C ATOM 440 CG ARG A 30 4.991 -8.478 1.486 1.00 0.00 C ATOM 441 CD ARG A 30 4.606 -8.287 2.945 1.00 0.00 C ATOM 442 NE ARG A 30 3.157 -8.203 3.123 1.00 0.00 N ATOM 443 CZ ARG A 30 2.549 -7.327 3.922 1.00 0.00 C ATOM 444 NH1 ARG A 30 3.256 -6.455 4.633 1.00 0.00 N ATOM 445 NH2 ARG A 30 1.226 -7.323 4.013 1.00 0.00 N ATOM 0 H ARG A 30 5.895 -7.345 -1.461 1.00 0.00 H new ATOM 0 HA ARG A 30 4.104 -6.301 0.436 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.689 -7.788 0.380 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.382 -6.894 1.856 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.091 -8.511 0.873 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.495 -9.437 1.364 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.996 -9.117 3.534 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.071 -7.378 3.327 1.00 0.00 H new ATOM 0 HE ARG A 30 2.574 -8.858 2.602 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.274 -6.452 4.570 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.781 -5.789 5.242 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.676 -7.990 3.472 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.759 -6.653 4.624 1.00 0.00 H new ATOM 459 N ASN A 31 6.304 -4.197 -0.400 1.00 0.00 N ATOM 460 CA ASN A 31 6.855 -2.873 -0.138 1.00 0.00 C ATOM 461 C ASN A 31 5.849 -1.770 -0.464 1.00 0.00 C ATOM 462 O ASN A 31 6.165 -0.586 -0.352 1.00 0.00 O ATOM 463 CB ASN A 31 8.129 -2.670 -0.950 1.00 0.00 C ATOM 464 CG ASN A 31 8.874 -1.408 -0.556 1.00 0.00 C ATOM 465 OD1 ASN A 31 8.640 -0.337 -1.114 1.00 0.00 O ATOM 466 ND2 ASN A 31 9.776 -1.532 0.410 1.00 0.00 N ATOM 0 H ASN A 31 6.416 -4.522 -1.360 1.00 0.00 H new ATOM 0 HA ASN A 31 7.085 -2.812 0.926 1.00 0.00 H new ATOM 0 HB2 ASN A 31 8.783 -3.531 -0.815 1.00 0.00 H new ATOM 0 HB3 ASN A 31 7.877 -2.624 -2.010 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.309 -0.718 0.718 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.936 -2.441 0.844 1.00 0.00 H new ATOM 473 N VAL A 32 4.643 -2.155 -0.873 1.00 0.00 N ATOM 474 CA VAL A 32 3.618 -1.178 -1.213 1.00 0.00 C ATOM 475 C VAL A 32 2.255 -1.575 -0.656 1.00 0.00 C ATOM 476 O VAL A 32 2.072 -2.685 -0.157 1.00 0.00 O ATOM 477 CB VAL A 32 3.512 -0.990 -2.740 1.00 0.00 C ATOM 478 CG1 VAL A 32 4.883 -0.710 -3.333 1.00 0.00 C ATOM 479 CG2 VAL A 32 2.881 -2.208 -3.400 1.00 0.00 C ATOM 0 H VAL A 32 4.355 -3.128 -0.976 1.00 0.00 H new ATOM 0 HA VAL A 32 3.919 -0.235 -0.757 1.00 0.00 H new ATOM 0 HB VAL A 32 2.866 -0.133 -2.933 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.793 -0.579 -4.411 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.292 0.198 -2.890 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.548 -1.548 -3.123 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.819 -2.047 -4.476 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.492 -3.088 -3.199 1.00 0.00 H new ATOM 0 HG23 VAL A 32 1.880 -2.362 -2.998 1.00 0.00 H new ATOM 489 N HIS A 33 1.304 -0.653 -0.749 1.00 0.00 N ATOM 490 CA HIS A 33 -0.048 -0.896 -0.262 1.00 0.00 C ATOM 491 C HIS A 33 -1.077 -0.365 -1.263 1.00 0.00 C ATOM 492 O HIS A 33 -1.014 0.793 -1.685 1.00 0.00 O ATOM 493 CB HIS A 33 -0.230 -0.272 1.135 1.00 0.00 C ATOM 494 CG HIS A 33 -1.173 0.894 1.202 1.00 0.00 C ATOM 495 ND1 HIS A 33 -0.994 2.201 0.899 1.00 0.00 N flip ATOM 496 CD2 HIS A 33 -2.471 0.782 1.654 1.00 0.00 C flip ATOM 497 CE1 HIS A 33 -2.174 2.848 1.173 1.00 0.00 C flip ATOM 498 NE2 HIS A 33 -3.048 1.970 1.628 1.00 0.00 N flip ATOM 0 H HIS A 33 1.445 0.271 -1.158 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.208 -1.970 -0.167 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.586 -1.045 1.816 1.00 0.00 H new ATOM 0 HB3 HIS A 33 0.745 0.050 1.500 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -0.141 2.626 0.535 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.942 -0.134 1.979 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -2.357 3.904 1.038 1.00 0.00 H new ATOM 507 N ALA A 34 -2.006 -1.230 -1.663 1.00 0.00 N ATOM 508 CA ALA A 34 -3.030 -0.855 -2.628 1.00 0.00 C ATOM 509 C ALA A 34 -4.342 -0.496 -1.945 1.00 0.00 C ATOM 510 O ALA A 34 -4.794 -1.189 -1.032 1.00 0.00 O ATOM 511 CB ALA A 34 -3.245 -1.978 -3.630 1.00 0.00 C ATOM 0 H ALA A 34 -2.069 -2.193 -1.333 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.680 0.032 -3.156 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.013 -1.685 -4.346 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.313 -2.177 -4.159 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.563 -2.878 -3.105 1.00 0.00 H new ATOM 517 N ILE A 35 -4.949 0.592 -2.406 1.00 0.00 N ATOM 518 CA ILE A 35 -6.218 1.059 -1.858 1.00 0.00 C ATOM 519 C ILE A 35 -7.356 0.799 -2.836 1.00 0.00 C ATOM 520 O ILE A 35 -7.338 1.284 -3.968 1.00 0.00 O ATOM 521 CB ILE A 35 -6.173 2.564 -1.541 1.00 0.00 C ATOM 522 CG1 ILE A 35 -4.926 2.900 -0.722 1.00 0.00 C ATOM 523 CG2 ILE A 35 -7.434 2.991 -0.802 1.00 0.00 C ATOM 524 CD1 ILE A 35 -4.654 4.385 -0.616 1.00 0.00 C ATOM 0 H ILE A 35 -4.581 1.170 -3.162 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.390 0.505 -0.935 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.125 3.115 -2.480 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -5.038 2.487 0.280 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -4.062 2.412 -1.174 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.385 4.058 -0.586 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.306 2.786 -1.422 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.514 2.435 0.132 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -3.755 4.549 -0.022 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -4.510 4.801 -1.613 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.501 4.877 -0.137 1.00 0.00 H new ATOM 536 N VAL A 36 -8.346 0.029 -2.403 1.00 0.00 N ATOM 537 CA VAL A 36 -9.480 -0.287 -3.252 1.00 0.00 C ATOM 538 C VAL A 36 -10.485 0.858 -3.288 1.00 0.00 C ATOM 539 O VAL A 36 -10.912 1.363 -2.250 1.00 0.00 O ATOM 540 CB VAL A 36 -10.176 -1.583 -2.789 1.00 0.00 C ATOM 541 CG1 VAL A 36 -10.978 -1.351 -1.514 1.00 0.00 C ATOM 542 CG2 VAL A 36 -11.063 -2.138 -3.892 1.00 0.00 C ATOM 0 H VAL A 36 -8.384 -0.385 -1.472 1.00 0.00 H new ATOM 0 HA VAL A 36 -9.094 -0.438 -4.260 1.00 0.00 H new ATOM 0 HB VAL A 36 -9.404 -2.319 -2.567 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -11.458 -2.282 -1.211 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -10.311 -1.012 -0.721 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -11.740 -0.593 -1.696 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -11.545 -3.052 -3.546 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -11.824 -1.402 -4.152 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -10.456 -2.358 -4.771 1.00 0.00 H new ATOM 552 N LEU A 37 -10.851 1.260 -4.500 1.00 0.00 N ATOM 553 CA LEU A 37 -11.799 2.345 -4.698 1.00 0.00 C ATOM 554 C LEU A 37 -12.443 2.247 -6.074 1.00 0.00 C ATOM 555 O LEU A 37 -11.805 1.831 -7.040 1.00 0.00 O ATOM 556 CB LEU A 37 -11.101 3.695 -4.543 1.00 0.00 C ATOM 557 CG LEU A 37 -9.685 3.765 -5.121 1.00 0.00 C ATOM 558 CD1 LEU A 37 -9.727 4.192 -6.583 1.00 0.00 C ATOM 559 CD2 LEU A 37 -8.830 4.715 -4.300 1.00 0.00 C ATOM 0 H LEU A 37 -10.502 0.846 -5.364 1.00 0.00 H new ATOM 0 HA LEU A 37 -12.578 2.262 -3.941 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -11.711 4.459 -5.024 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -11.056 3.944 -3.483 1.00 0.00 H new ATOM 0 HG LEU A 37 -9.236 2.773 -5.073 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.712 4.237 -6.978 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -10.308 3.470 -7.156 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -10.191 5.175 -6.662 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -7.825 4.756 -4.721 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -9.272 5.711 -4.319 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.778 4.360 -3.271 1.00 0.00 H new ATOM 571 N LYS A 38 -13.715 2.616 -6.157 1.00 0.00 N ATOM 572 CA LYS A 38 -14.442 2.548 -7.420 1.00 0.00 C ATOM 573 C LYS A 38 -14.327 3.848 -8.215 1.00 0.00 C ATOM 574 O LYS A 38 -14.033 4.914 -7.664 1.00 0.00 O ATOM 575 CB LYS A 38 -15.916 2.210 -7.176 1.00 0.00 C ATOM 576 CG LYS A 38 -16.614 3.146 -6.200 1.00 0.00 C ATOM 577 CD LYS A 38 -17.043 4.443 -6.872 1.00 0.00 C ATOM 578 CE LYS A 38 -18.554 4.609 -6.855 1.00 0.00 C ATOM 579 NZ LYS A 38 -19.103 4.582 -5.470 1.00 0.00 N ATOM 0 H LYS A 38 -14.263 2.964 -5.370 1.00 0.00 H new ATOM 0 HA LYS A 38 -13.986 1.754 -8.012 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -16.446 2.234 -8.128 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -15.986 1.190 -6.798 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -17.488 2.648 -5.780 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -15.945 3.371 -5.369 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -16.578 5.288 -6.364 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -16.687 4.455 -7.902 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -18.820 5.552 -7.332 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -19.013 3.814 -7.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -19.951 5.182 -5.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -19.354 3.606 -5.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -18.387 4.940 -4.806 1.00 0.00 H new ATOM 593 N GLU A 39 -14.574 3.744 -9.520 1.00 0.00 N ATOM 594 CA GLU A 39 -14.509 4.895 -10.417 1.00 0.00 C ATOM 595 C GLU A 39 -15.246 6.093 -9.826 1.00 0.00 C ATOM 596 O GLU A 39 -16.439 6.016 -9.529 1.00 0.00 O ATOM 597 CB GLU A 39 -15.106 4.540 -11.780 1.00 0.00 C ATOM 598 CG GLU A 39 -14.913 5.622 -12.829 1.00 0.00 C ATOM 599 CD GLU A 39 -16.168 5.876 -13.642 1.00 0.00 C ATOM 600 OE1 GLU A 39 -17.079 6.560 -13.130 1.00 0.00 O ATOM 601 OE2 GLU A 39 -16.239 5.390 -14.791 1.00 0.00 O ATOM 0 H GLU A 39 -14.822 2.869 -9.981 1.00 0.00 H new ATOM 0 HA GLU A 39 -13.460 5.163 -10.543 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -14.652 3.615 -12.136 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -16.172 4.347 -11.661 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -14.608 6.547 -12.340 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -14.103 5.333 -13.499 1.00 0.00 H new ATOM 608 N GLY A 40 -14.529 7.197 -9.660 1.00 0.00 N ATOM 609 CA GLY A 40 -15.132 8.392 -9.106 1.00 0.00 C ATOM 610 C GLY A 40 -14.613 8.717 -7.718 1.00 0.00 C ATOM 611 O GLY A 40 -14.895 9.790 -7.184 1.00 0.00 O ATOM 0 H GLY A 40 -13.541 7.286 -9.899 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -14.936 9.234 -9.770 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -16.214 8.263 -9.065 1.00 0.00 H new ATOM 615 N SER A 41 -13.854 7.795 -7.128 1.00 0.00 N ATOM 616 CA SER A 41 -13.304 8.009 -5.797 1.00 0.00 C ATOM 617 C SER A 41 -12.252 9.115 -5.819 1.00 0.00 C ATOM 618 O SER A 41 -11.987 9.713 -6.863 1.00 0.00 O ATOM 619 CB SER A 41 -12.692 6.710 -5.264 1.00 0.00 C ATOM 620 OG SER A 41 -11.921 6.942 -4.098 1.00 0.00 O ATOM 0 H SER A 41 -13.609 6.899 -7.550 1.00 0.00 H new ATOM 0 HA SER A 41 -14.114 8.317 -5.136 1.00 0.00 H new ATOM 0 HB2 SER A 41 -13.486 5.997 -5.041 1.00 0.00 H new ATOM 0 HB3 SER A 41 -12.065 6.259 -6.033 1.00 0.00 H new ATOM 0 HG SER A 41 -12.518 7.128 -3.343 1.00 0.00 H new ATOM 626 N ALA A 42 -11.651 9.372 -4.665 1.00 0.00 N ATOM 627 CA ALA A 42 -10.619 10.388 -4.546 1.00 0.00 C ATOM 628 C ALA A 42 -9.262 9.759 -4.810 1.00 0.00 C ATOM 629 O ALA A 42 -8.719 9.047 -3.965 1.00 0.00 O ATOM 630 CB ALA A 42 -10.658 11.031 -3.166 1.00 0.00 C ATOM 0 H ALA A 42 -11.864 8.886 -3.794 1.00 0.00 H new ATOM 0 HA ALA A 42 -10.798 11.171 -5.283 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -9.878 11.789 -3.096 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -11.631 11.496 -3.009 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -10.493 10.269 -2.405 1.00 0.00 H new ATOM 636 N MET A 43 -8.737 9.992 -6.001 1.00 0.00 N ATOM 637 CA MET A 43 -7.461 9.425 -6.387 1.00 0.00 C ATOM 638 C MET A 43 -6.493 10.502 -6.823 1.00 0.00 C ATOM 639 O MET A 43 -6.552 10.990 -7.952 1.00 0.00 O ATOM 640 CB MET A 43 -7.652 8.397 -7.507 1.00 0.00 C ATOM 641 CG MET A 43 -8.740 8.773 -8.496 1.00 0.00 C ATOM 642 SD MET A 43 -9.171 7.416 -9.601 1.00 0.00 S ATOM 643 CE MET A 43 -10.587 6.733 -8.746 1.00 0.00 C ATOM 0 H MET A 43 -9.177 10.571 -6.716 1.00 0.00 H new ATOM 0 HA MET A 43 -7.038 8.924 -5.516 1.00 0.00 H new ATOM 0 HB2 MET A 43 -6.711 8.277 -8.043 1.00 0.00 H new ATOM 0 HB3 MET A 43 -7.893 7.430 -7.065 1.00 0.00 H new ATOM 0 HG2 MET A 43 -9.629 9.088 -7.950 1.00 0.00 H new ATOM 0 HG3 MET A 43 -8.409 9.627 -9.087 1.00 0.00 H new ATOM 0 HE1 MET A 43 -10.497 5.648 -8.702 1.00 0.00 H new ATOM 0 HE2 MET A 43 -10.630 7.135 -7.734 1.00 0.00 H new ATOM 0 HE3 MET A 43 -11.498 7.000 -9.281 1.00 0.00 H new ATOM 653 N THR A 44 -5.599 10.868 -5.918 1.00 0.00 N ATOM 654 CA THR A 44 -4.613 11.886 -6.212 1.00 0.00 C ATOM 655 C THR A 44 -3.751 11.453 -7.388 1.00 0.00 C ATOM 656 O THR A 44 -3.524 10.257 -7.596 1.00 0.00 O ATOM 657 CB THR A 44 -3.737 12.162 -4.988 1.00 0.00 C ATOM 658 OG1 THR A 44 -3.513 10.973 -4.250 1.00 0.00 O ATOM 659 CG2 THR A 44 -4.333 13.183 -4.044 1.00 0.00 C ATOM 0 H THR A 44 -5.539 10.475 -4.979 1.00 0.00 H new ATOM 0 HA THR A 44 -5.135 12.806 -6.474 1.00 0.00 H new ATOM 0 HB THR A 44 -2.804 12.560 -5.386 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.555 11.170 -3.291 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.662 13.332 -3.198 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.470 14.128 -4.569 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.297 12.826 -3.683 1.00 0.00 H new ATOM 667 N LYS A 45 -3.286 12.427 -8.159 1.00 0.00 N ATOM 668 CA LYS A 45 -2.454 12.149 -9.321 1.00 0.00 C ATOM 669 C LYS A 45 -1.001 11.945 -8.916 1.00 0.00 C ATOM 670 O LYS A 45 -0.238 11.283 -9.619 1.00 0.00 O ATOM 671 CB LYS A 45 -2.562 13.278 -10.334 1.00 0.00 C ATOM 672 CG LYS A 45 -3.685 13.086 -11.341 1.00 0.00 C ATOM 673 CD LYS A 45 -3.309 13.629 -12.710 1.00 0.00 C ATOM 674 CE LYS A 45 -3.931 14.995 -12.962 1.00 0.00 C ATOM 675 NZ LYS A 45 -4.621 15.057 -14.279 1.00 0.00 N ATOM 0 H LYS A 45 -3.471 13.417 -8.000 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.814 11.228 -9.780 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.717 14.217 -9.804 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -1.617 13.367 -10.869 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -3.924 12.026 -11.423 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -4.584 13.588 -10.984 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -2.224 13.703 -12.787 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.637 12.932 -13.481 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -4.643 15.222 -12.168 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -3.155 15.760 -12.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -5.031 16.004 -14.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -3.937 14.866 -15.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -5.378 14.345 -14.308 1.00 0.00 H new ATOM 689 N ASP A 46 -0.624 12.519 -7.776 1.00 0.00 N ATOM 690 CA ASP A 46 0.738 12.398 -7.269 1.00 0.00 C ATOM 691 C ASP A 46 1.221 10.954 -7.352 1.00 0.00 C ATOM 692 O ASP A 46 0.416 10.026 -7.442 1.00 0.00 O ATOM 693 CB ASP A 46 0.811 12.890 -5.822 1.00 0.00 C ATOM 694 CG ASP A 46 0.993 14.392 -5.731 1.00 0.00 C ATOM 695 OD1 ASP A 46 2.107 14.874 -6.027 1.00 0.00 O ATOM 696 OD2 ASP A 46 0.022 15.087 -5.364 1.00 0.00 O ATOM 0 H ASP A 46 -1.245 13.073 -7.186 1.00 0.00 H new ATOM 0 HA ASP A 46 1.387 13.016 -7.889 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -0.101 12.605 -5.298 1.00 0.00 H new ATOM 0 HB3 ASP A 46 1.639 12.395 -5.314 1.00 0.00 H new ATOM 701 N PHE A 47 2.533 10.770 -7.332 1.00 0.00 N ATOM 702 CA PHE A 47 3.118 9.438 -7.418 1.00 0.00 C ATOM 703 C PHE A 47 3.550 8.929 -6.045 1.00 0.00 C ATOM 704 O PHE A 47 4.217 9.633 -5.288 1.00 0.00 O ATOM 705 CB PHE A 47 4.309 9.451 -8.375 1.00 0.00 C ATOM 706 CG PHE A 47 5.082 8.165 -8.395 1.00 0.00 C ATOM 707 CD1 PHE A 47 4.689 7.121 -9.214 1.00 0.00 C ATOM 708 CD2 PHE A 47 6.191 7.995 -7.584 1.00 0.00 C ATOM 709 CE1 PHE A 47 5.385 5.930 -9.222 1.00 0.00 C ATOM 710 CE2 PHE A 47 6.896 6.807 -7.589 1.00 0.00 C ATOM 711 CZ PHE A 47 6.491 5.772 -8.409 1.00 0.00 C ATOM 0 H PHE A 47 3.214 11.526 -7.257 1.00 0.00 H new ATOM 0 HA PHE A 47 2.356 8.759 -7.801 1.00 0.00 H new ATOM 0 HB2 PHE A 47 3.952 9.665 -9.382 1.00 0.00 H new ATOM 0 HB3 PHE A 47 4.980 10.263 -8.095 1.00 0.00 H new ATOM 0 HD1 PHE A 47 3.827 7.240 -9.854 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.509 8.801 -6.939 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.066 5.122 -9.863 1.00 0.00 H new ATOM 0 HE2 PHE A 47 7.761 6.688 -6.954 1.00 0.00 H new ATOM 0 HZ PHE A 47 7.038 4.841 -8.415 1.00 0.00 H new ATOM 721 N ARG A 48 3.166 7.694 -5.738 1.00 0.00 N ATOM 722 CA ARG A 48 3.511 7.070 -4.467 1.00 0.00 C ATOM 723 C ARG A 48 3.702 5.567 -4.653 1.00 0.00 C ATOM 724 O ARG A 48 2.742 4.830 -4.878 1.00 0.00 O ATOM 725 CB ARG A 48 2.425 7.340 -3.425 1.00 0.00 C ATOM 726 CG ARG A 48 2.673 8.588 -2.595 1.00 0.00 C ATOM 727 CD ARG A 48 1.461 8.937 -1.746 1.00 0.00 C ATOM 728 NE ARG A 48 1.205 7.927 -0.722 1.00 0.00 N ATOM 729 CZ ARG A 48 0.272 8.042 0.219 1.00 0.00 C ATOM 730 NH1 ARG A 48 -0.499 9.122 0.271 1.00 0.00 N ATOM 731 NH2 ARG A 48 0.106 7.076 1.110 1.00 0.00 N ATOM 0 H ARG A 48 2.612 7.103 -6.357 1.00 0.00 H new ATOM 0 HA ARG A 48 4.446 7.502 -4.111 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.464 7.436 -3.931 1.00 0.00 H new ATOM 0 HB3 ARG A 48 2.351 6.480 -2.759 1.00 0.00 H new ATOM 0 HG2 ARG A 48 3.538 8.433 -1.951 1.00 0.00 H new ATOM 0 HG3 ARG A 48 2.911 9.424 -3.253 1.00 0.00 H new ATOM 0 HD2 ARG A 48 1.618 9.905 -1.270 1.00 0.00 H new ATOM 0 HD3 ARG A 48 0.585 9.035 -2.387 1.00 0.00 H new ATOM 0 HE ARG A 48 1.777 7.082 -0.729 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -0.377 9.869 -0.413 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -1.213 9.205 0.995 1.00 0.00 H new ATOM 0 HH21 ARG A 48 0.694 6.243 1.075 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -0.610 7.165 1.831 1.00 0.00 H new ATOM 745 N CYS A 49 4.953 5.127 -4.578 1.00 0.00 N ATOM 746 CA CYS A 49 5.288 3.717 -4.749 1.00 0.00 C ATOM 747 C CYS A 49 4.608 2.849 -3.700 1.00 0.00 C ATOM 748 O CYS A 49 4.177 1.737 -3.993 1.00 0.00 O ATOM 749 CB CYS A 49 6.803 3.530 -4.677 1.00 0.00 C ATOM 750 SG CYS A 49 7.363 1.838 -5.040 1.00 0.00 S ATOM 0 H CYS A 49 5.756 5.730 -4.399 1.00 0.00 H new ATOM 0 HA CYS A 49 4.927 3.403 -5.728 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.276 4.216 -5.379 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.145 3.808 -3.680 1.00 0.00 H new ATOM 0 HG CYS A 49 8.659 1.782 -4.955 1.00 0.00 H new ATOM 755 N ASP A 50 4.497 3.359 -2.482 1.00 0.00 N ATOM 756 CA ASP A 50 3.859 2.609 -1.409 1.00 0.00 C ATOM 757 C ASP A 50 2.339 2.686 -1.507 1.00 0.00 C ATOM 758 O ASP A 50 1.631 2.163 -0.648 1.00 0.00 O ATOM 759 CB ASP A 50 4.317 3.130 -0.047 1.00 0.00 C ATOM 760 CG ASP A 50 3.958 4.589 0.168 1.00 0.00 C ATOM 761 OD1 ASP A 50 4.065 5.374 -0.796 1.00 0.00 O ATOM 762 OD2 ASP A 50 3.569 4.943 1.301 1.00 0.00 O ATOM 0 H ASP A 50 4.837 4.282 -2.213 1.00 0.00 H new ATOM 0 HA ASP A 50 4.157 1.566 -1.513 1.00 0.00 H new ATOM 0 HB2 ASP A 50 3.863 2.528 0.740 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.397 3.008 0.041 1.00 0.00 H new ATOM 767 N ARG A 51 1.837 3.337 -2.555 1.00 0.00 N ATOM 768 CA ARG A 51 0.404 3.473 -2.744 1.00 0.00 C ATOM 769 C ARG A 51 -0.004 3.049 -4.146 1.00 0.00 C ATOM 770 O ARG A 51 0.553 3.520 -5.138 1.00 0.00 O ATOM 771 CB ARG A 51 -0.017 4.921 -2.497 1.00 0.00 C ATOM 772 CG ARG A 51 -1.523 5.120 -2.453 1.00 0.00 C ATOM 773 CD ARG A 51 -1.890 6.591 -2.534 1.00 0.00 C ATOM 774 NE ARG A 51 -1.752 7.120 -3.889 1.00 0.00 N ATOM 775 CZ ARG A 51 -1.676 8.418 -4.173 1.00 0.00 C ATOM 776 NH1 ARG A 51 -1.727 9.322 -3.202 1.00 0.00 N ATOM 777 NH2 ARG A 51 -1.547 8.816 -5.432 1.00 0.00 N ATOM 0 H ARG A 51 2.404 3.775 -3.281 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.098 2.821 -2.029 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.413 5.259 -1.554 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.401 5.551 -3.282 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -1.987 4.582 -3.279 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -1.921 4.694 -1.532 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -2.917 6.727 -2.196 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -1.253 7.160 -1.857 1.00 0.00 H new ATOM 0 HE ARG A 51 -1.712 6.456 -4.662 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -1.825 9.023 -2.232 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -1.668 10.315 -3.426 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -1.506 8.127 -6.183 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -1.489 9.811 -5.649 1.00 0.00 H new ATOM 791 N VAL A 52 -0.984 2.160 -4.221 1.00 0.00 N ATOM 792 CA VAL A 52 -1.484 1.679 -5.502 1.00 0.00 C ATOM 793 C VAL A 52 -2.999 1.836 -5.563 1.00 0.00 C ATOM 794 O VAL A 52 -3.717 1.256 -4.751 1.00 0.00 O ATOM 795 CB VAL A 52 -1.110 0.199 -5.741 1.00 0.00 C ATOM 796 CG1 VAL A 52 -1.637 -0.283 -7.089 1.00 0.00 C ATOM 797 CG2 VAL A 52 0.398 0.008 -5.651 1.00 0.00 C ATOM 0 H VAL A 52 -1.450 1.756 -3.408 1.00 0.00 H new ATOM 0 HA VAL A 52 -1.017 2.278 -6.284 1.00 0.00 H new ATOM 0 HB VAL A 52 -1.579 -0.402 -4.962 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.361 -1.327 -7.235 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.723 -0.188 -7.110 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.204 0.321 -7.886 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.643 -1.040 -5.822 1.00 0.00 H new ATOM 0 HG22 VAL A 52 0.888 0.623 -6.406 1.00 0.00 H new ATOM 0 HG23 VAL A 52 0.744 0.305 -4.661 1.00 0.00 H new ATOM 807 N TRP A 53 -3.479 2.625 -6.523 1.00 0.00 N ATOM 808 CA TRP A 53 -4.917 2.856 -6.666 1.00 0.00 C ATOM 809 C TRP A 53 -5.573 1.670 -7.358 1.00 0.00 C ATOM 810 O TRP A 53 -5.105 1.209 -8.400 1.00 0.00 O ATOM 811 CB TRP A 53 -5.197 4.121 -7.501 1.00 0.00 C ATOM 812 CG TRP A 53 -4.946 5.444 -6.823 1.00 0.00 C ATOM 813 CD1 TRP A 53 -4.412 6.564 -7.397 1.00 0.00 C ATOM 814 CD2 TRP A 53 -5.235 5.796 -5.469 1.00 0.00 C ATOM 815 NE1 TRP A 53 -4.362 7.589 -6.483 1.00 0.00 N ATOM 816 CE2 TRP A 53 -4.851 7.136 -5.288 1.00 0.00 C ATOM 817 CE3 TRP A 53 -5.778 5.105 -4.398 1.00 0.00 C ATOM 818 CZ2 TRP A 53 -4.996 7.794 -4.071 1.00 0.00 C ATOM 819 CZ3 TRP A 53 -5.923 5.753 -3.188 1.00 0.00 C ATOM 820 CH2 TRP A 53 -5.531 7.087 -3.031 1.00 0.00 C ATOM 0 H TRP A 53 -2.900 3.111 -7.208 1.00 0.00 H new ATOM 0 HA TRP A 53 -5.329 2.986 -5.665 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -4.585 4.078 -8.402 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -6.238 4.094 -7.822 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -4.078 6.633 -8.422 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -4.017 8.532 -6.665 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -6.083 4.075 -4.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -4.697 8.825 -3.952 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -6.346 5.222 -2.348 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -5.653 7.566 -2.071 1.00 0.00 H new ATOM 831 N VAL A 54 -6.657 1.174 -6.771 1.00 0.00 N ATOM 832 CA VAL A 54 -7.375 0.046 -7.334 1.00 0.00 C ATOM 833 C VAL A 54 -8.764 0.488 -7.790 1.00 0.00 C ATOM 834 O VAL A 54 -9.699 0.549 -6.992 1.00 0.00 O ATOM 835 CB VAL A 54 -7.486 -1.095 -6.303 1.00 0.00 C ATOM 836 CG1 VAL A 54 -8.529 -2.127 -6.715 1.00 0.00 C ATOM 837 CG2 VAL A 54 -6.132 -1.757 -6.100 1.00 0.00 C ATOM 0 H VAL A 54 -7.055 1.538 -5.905 1.00 0.00 H new ATOM 0 HA VAL A 54 -6.822 -0.326 -8.196 1.00 0.00 H new ATOM 0 HB VAL A 54 -7.812 -0.658 -5.359 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -8.578 -2.915 -5.963 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -9.503 -1.646 -6.800 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -8.253 -2.560 -7.677 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -6.226 -2.561 -5.370 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -5.782 -2.167 -7.047 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.417 -1.019 -5.737 1.00 0.00 H new ATOM 847 N ILE A 55 -8.882 0.813 -9.074 1.00 0.00 N ATOM 848 CA ILE A 55 -10.150 1.270 -9.638 1.00 0.00 C ATOM 849 C ILE A 55 -11.083 0.108 -9.936 1.00 0.00 C ATOM 850 O ILE A 55 -10.764 -0.781 -10.728 1.00 0.00 O ATOM 851 CB ILE A 55 -9.939 2.081 -10.934 1.00 0.00 C ATOM 852 CG1 ILE A 55 -8.688 2.957 -10.833 1.00 0.00 C ATOM 853 CG2 ILE A 55 -11.164 2.934 -11.229 1.00 0.00 C ATOM 854 CD1 ILE A 55 -8.692 3.885 -9.638 1.00 0.00 C ATOM 0 H ILE A 55 -8.115 0.769 -9.745 1.00 0.00 H new ATOM 0 HA ILE A 55 -10.604 1.911 -8.883 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.795 1.380 -11.756 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -7.809 2.315 -10.781 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -8.596 3.550 -11.743 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.001 3.500 -12.146 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -12.035 2.290 -11.351 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -11.335 3.623 -10.402 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -7.775 4.474 -9.632 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -9.552 4.552 -9.698 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -8.752 3.298 -8.722 1.00 0.00 H new ATOM 866 N VAL A 56 -12.244 0.126 -9.295 1.00 0.00 N ATOM 867 CA VAL A 56 -13.235 -0.917 -9.487 1.00 0.00 C ATOM 868 C VAL A 56 -14.579 -0.332 -9.905 1.00 0.00 C ATOM 869 O VAL A 56 -14.817 0.869 -9.770 1.00 0.00 O ATOM 870 CB VAL A 56 -13.428 -1.756 -8.206 1.00 0.00 C ATOM 871 CG1 VAL A 56 -12.131 -2.451 -7.817 1.00 0.00 C ATOM 872 CG2 VAL A 56 -13.931 -0.882 -7.067 1.00 0.00 C ATOM 0 H VAL A 56 -12.520 0.854 -8.637 1.00 0.00 H new ATOM 0 HA VAL A 56 -12.861 -1.562 -10.282 1.00 0.00 H new ATOM 0 HB VAL A 56 -14.177 -2.522 -8.408 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -12.289 -3.037 -6.912 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -11.815 -3.111 -8.625 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -11.358 -1.704 -7.635 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -14.061 -1.490 -6.172 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -13.207 -0.093 -6.867 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -14.886 -0.436 -7.345 1.00 0.00 H new ATOM 882 N ASN A 57 -15.458 -1.192 -10.404 1.00 0.00 N ATOM 883 CA ASN A 57 -16.781 -0.763 -10.833 1.00 0.00 C ATOM 884 C ASN A 57 -17.773 -0.843 -9.678 1.00 0.00 C ATOM 885 O ASN A 57 -17.388 -1.072 -8.532 1.00 0.00 O ATOM 886 CB ASN A 57 -17.266 -1.617 -12.007 1.00 0.00 C ATOM 887 CG ASN A 57 -17.397 -3.083 -11.645 1.00 0.00 C ATOM 888 OD1 ASN A 57 -17.398 -3.449 -10.470 1.00 0.00 O ATOM 889 ND2 ASN A 57 -17.510 -3.934 -12.659 1.00 0.00 N ATOM 0 H ASN A 57 -15.278 -2.189 -10.521 1.00 0.00 H new ATOM 0 HA ASN A 57 -16.714 0.275 -11.160 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -18.231 -1.243 -12.349 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -16.570 -1.513 -12.840 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -17.602 -4.934 -12.478 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -17.505 -3.588 -13.618 1.00 0.00 H new ATOM 896 N ASP A 58 -19.049 -0.640 -9.983 1.00 0.00 N ATOM 897 CA ASP A 58 -20.094 -0.681 -8.966 1.00 0.00 C ATOM 898 C ASP A 58 -20.199 -2.064 -8.327 1.00 0.00 C ATOM 899 O ASP A 58 -20.781 -2.217 -7.254 1.00 0.00 O ATOM 900 CB ASP A 58 -21.443 -0.288 -9.576 1.00 0.00 C ATOM 901 CG ASP A 58 -21.922 1.069 -9.095 1.00 0.00 C ATOM 902 OD1 ASP A 58 -22.019 1.263 -7.865 1.00 0.00 O ATOM 903 OD2 ASP A 58 -22.196 1.938 -9.950 1.00 0.00 O ATOM 0 H ASP A 58 -19.386 -0.445 -10.926 1.00 0.00 H new ATOM 0 HA ASP A 58 -19.826 0.033 -8.187 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -21.358 -0.276 -10.663 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -22.187 -1.043 -9.323 1.00 0.00 H new ATOM 908 N HIS A 59 -19.647 -3.074 -8.997 1.00 0.00 N ATOM 909 CA HIS A 59 -19.697 -4.443 -8.492 1.00 0.00 C ATOM 910 C HIS A 59 -18.424 -4.817 -7.732 1.00 0.00 C ATOM 911 O HIS A 59 -18.312 -5.926 -7.210 1.00 0.00 O ATOM 912 CB HIS A 59 -19.919 -5.419 -9.648 1.00 0.00 C ATOM 913 CG HIS A 59 -21.300 -5.352 -10.220 1.00 0.00 C ATOM 914 ND1 HIS A 59 -21.914 -4.166 -10.563 1.00 0.00 N ATOM 915 CD2 HIS A 59 -22.195 -6.331 -10.498 1.00 0.00 C ATOM 916 CE1 HIS A 59 -23.125 -4.417 -11.027 1.00 0.00 C ATOM 917 NE2 HIS A 59 -23.319 -5.723 -10.998 1.00 0.00 N ATOM 0 H HIS A 59 -19.162 -2.970 -9.888 1.00 0.00 H new ATOM 0 HA HIS A 59 -20.531 -4.506 -7.793 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -19.196 -5.209 -10.436 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -19.726 -6.434 -9.300 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -22.051 -7.391 -10.353 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -23.835 -3.680 -11.371 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -24.168 -6.202 -11.299 1.00 0.00 H new ATOM 926 N GLY A 60 -17.469 -3.892 -7.666 1.00 0.00 N ATOM 927 CA GLY A 60 -16.229 -4.163 -6.962 1.00 0.00 C ATOM 928 C GLY A 60 -15.215 -4.884 -7.829 1.00 0.00 C ATOM 929 O GLY A 60 -14.318 -5.556 -7.319 1.00 0.00 O ATOM 0 H GLY A 60 -17.532 -2.964 -8.086 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -15.801 -3.224 -6.612 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -16.441 -4.765 -6.079 1.00 0.00 H new ATOM 933 N VAL A 61 -15.352 -4.734 -9.143 1.00 0.00 N ATOM 934 CA VAL A 61 -14.442 -5.365 -10.088 1.00 0.00 C ATOM 935 C VAL A 61 -13.402 -4.360 -10.564 1.00 0.00 C ATOM 936 O VAL A 61 -13.731 -3.211 -10.834 1.00 0.00 O ATOM 937 CB VAL A 61 -15.203 -5.923 -11.305 1.00 0.00 C ATOM 938 CG1 VAL A 61 -14.278 -6.740 -12.190 1.00 0.00 C ATOM 939 CG2 VAL A 61 -16.393 -6.756 -10.854 1.00 0.00 C ATOM 0 H VAL A 61 -16.089 -4.178 -9.577 1.00 0.00 H new ATOM 0 HA VAL A 61 -13.949 -6.191 -9.575 1.00 0.00 H new ATOM 0 HB VAL A 61 -15.576 -5.083 -11.891 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -14.837 -7.124 -13.043 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -13.463 -6.109 -12.544 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -13.870 -7.574 -11.618 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -16.919 -7.142 -11.727 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -16.044 -7.589 -10.243 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -17.070 -6.135 -10.268 1.00 0.00 H new ATOM 949 N VAL A 62 -12.146 -4.783 -10.650 1.00 0.00 N ATOM 950 CA VAL A 62 -11.077 -3.892 -11.090 1.00 0.00 C ATOM 951 C VAL A 62 -11.179 -3.616 -12.585 1.00 0.00 C ATOM 952 O VAL A 62 -10.931 -4.496 -13.409 1.00 0.00 O ATOM 953 CB VAL A 62 -9.683 -4.472 -10.773 1.00 0.00 C ATOM 954 CG1 VAL A 62 -8.583 -3.516 -11.214 1.00 0.00 C ATOM 955 CG2 VAL A 62 -9.561 -4.776 -9.289 1.00 0.00 C ATOM 0 H VAL A 62 -11.843 -5.730 -10.423 1.00 0.00 H new ATOM 0 HA VAL A 62 -11.198 -2.959 -10.540 1.00 0.00 H new ATOM 0 HB VAL A 62 -9.566 -5.402 -11.330 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -7.610 -3.948 -10.980 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -8.656 -3.348 -12.289 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -8.694 -2.567 -10.690 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -8.572 -5.185 -9.081 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -9.702 -3.859 -8.717 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -10.321 -5.503 -9.003 1.00 0.00 H new ATOM 965 N THR A 63 -11.547 -2.384 -12.927 1.00 0.00 N ATOM 966 CA THR A 63 -11.682 -1.988 -14.324 1.00 0.00 C ATOM 967 C THR A 63 -10.396 -1.352 -14.838 1.00 0.00 C ATOM 968 O THR A 63 -10.099 -1.410 -16.031 1.00 0.00 O ATOM 969 CB THR A 63 -12.844 -1.011 -14.497 1.00 0.00 C ATOM 970 OG1 THR A 63 -12.600 0.191 -13.789 1.00 0.00 O ATOM 971 CG2 THR A 63 -14.172 -1.562 -14.026 1.00 0.00 C ATOM 0 H THR A 63 -11.757 -1.645 -12.256 1.00 0.00 H new ATOM 0 HA THR A 63 -11.884 -2.888 -14.905 1.00 0.00 H new ATOM 0 HB THR A 63 -12.908 -0.831 -15.570 1.00 0.00 H new ATOM 0 HG1 THR A 63 -13.355 0.803 -13.914 1.00 0.00 H new ATOM 0 HG21 THR A 63 -14.951 -0.815 -14.179 1.00 0.00 H new ATOM 0 HG22 THR A 63 -14.415 -2.461 -14.593 1.00 0.00 H new ATOM 0 HG23 THR A 63 -14.108 -1.808 -12.966 1.00 0.00 H new ATOM 979 N SER A 64 -9.639 -0.740 -13.934 1.00 0.00 N ATOM 980 CA SER A 64 -8.390 -0.090 -14.309 1.00 0.00 C ATOM 981 C SER A 64 -7.186 -0.900 -13.840 1.00 0.00 C ATOM 982 O SER A 64 -7.281 -1.697 -12.907 1.00 0.00 O ATOM 983 CB SER A 64 -8.325 1.323 -13.726 1.00 0.00 C ATOM 984 OG SER A 64 -7.400 2.126 -14.438 1.00 0.00 O ATOM 0 H SER A 64 -9.867 -0.681 -12.942 1.00 0.00 H new ATOM 0 HA SER A 64 -8.361 -0.028 -15.397 1.00 0.00 H new ATOM 0 HB2 SER A 64 -9.313 1.781 -13.763 1.00 0.00 H new ATOM 0 HB3 SER A 64 -8.036 1.274 -12.676 1.00 0.00 H new ATOM 0 HG SER A 64 -7.378 3.024 -14.047 1.00 0.00 H new ATOM 990 N VAL A 65 -6.052 -0.677 -14.492 1.00 0.00 N ATOM 991 CA VAL A 65 -4.815 -1.374 -14.155 1.00 0.00 C ATOM 992 C VAL A 65 -4.243 -0.874 -12.835 1.00 0.00 C ATOM 993 O VAL A 65 -3.760 0.246 -12.765 1.00 0.00 O ATOM 994 CB VAL A 65 -3.734 -1.174 -15.231 1.00 0.00 C ATOM 995 CG1 VAL A 65 -2.611 -2.182 -15.045 1.00 0.00 C ATOM 996 CG2 VAL A 65 -4.319 -1.275 -16.635 1.00 0.00 C ATOM 0 H VAL A 65 -5.962 -0.015 -15.262 1.00 0.00 H new ATOM 0 HA VAL A 65 -5.075 -2.430 -14.083 1.00 0.00 H new ATOM 0 HB VAL A 65 -3.327 -0.169 -15.115 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -1.853 -2.029 -15.813 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -2.162 -2.049 -14.061 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -3.012 -3.192 -15.127 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -3.528 -1.129 -17.370 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -4.765 -2.260 -16.773 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.083 -0.509 -16.767 1.00 0.00 H new ATOM 1006 N PRO A 66 -4.256 -1.696 -11.775 1.00 0.00 N ATOM 1007 CA PRO A 66 -3.694 -1.297 -10.490 1.00 0.00 C ATOM 1008 C PRO A 66 -2.179 -1.152 -10.591 1.00 0.00 C ATOM 1009 O PRO A 66 -1.460 -2.143 -10.641 1.00 0.00 O ATOM 1010 CB PRO A 66 -4.062 -2.443 -9.536 1.00 0.00 C ATOM 1011 CG PRO A 66 -5.007 -3.326 -10.286 1.00 0.00 C ATOM 1012 CD PRO A 66 -4.781 -3.065 -11.750 1.00 0.00 C ATOM 0 HA PRO A 66 -4.077 -0.335 -10.150 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -3.173 -2.995 -9.231 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -4.526 -2.059 -8.628 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -4.827 -4.374 -10.048 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -6.039 -3.110 -10.010 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -4.074 -3.774 -12.180 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -5.706 -3.151 -12.321 1.00 0.00 H new ATOM 1019 N HIS A 67 -1.695 0.084 -10.652 1.00 0.00 N ATOM 1020 CA HIS A 67 -0.275 0.332 -10.772 1.00 0.00 C ATOM 1021 C HIS A 67 0.188 1.376 -9.763 1.00 0.00 C ATOM 1022 O HIS A 67 -0.538 2.320 -9.448 1.00 0.00 O ATOM 1023 CB HIS A 67 0.052 0.790 -12.192 1.00 0.00 C ATOM 1024 CG HIS A 67 -0.802 1.927 -12.669 1.00 0.00 C ATOM 1025 ND1 HIS A 67 -2.179 1.910 -12.653 1.00 0.00 N ATOM 1026 CD2 HIS A 67 -0.456 3.123 -13.175 1.00 0.00 C ATOM 1027 CE1 HIS A 67 -2.640 3.052 -13.128 1.00 0.00 C ATOM 1028 NE2 HIS A 67 -1.613 3.809 -13.453 1.00 0.00 N ATOM 0 H HIS A 67 -2.271 0.925 -10.620 1.00 0.00 H new ATOM 0 HA HIS A 67 0.255 -0.597 -10.561 1.00 0.00 H new ATOM 0 HB2 HIS A 67 1.099 1.090 -12.236 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -0.067 -0.053 -12.873 1.00 0.00 H new ATOM 0 HD1 HIS A 67 -2.754 1.134 -12.325 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.551 3.480 -13.334 1.00 0.00 H new ATOM 0 HE1 HIS A 67 -3.681 3.320 -13.232 1.00 0.00 H new ATOM 1037 N ILE A 68 1.407 1.194 -9.268 1.00 0.00 N ATOM 1038 CA ILE A 68 2.008 2.105 -8.300 1.00 0.00 C ATOM 1039 C ILE A 68 1.704 3.563 -8.647 1.00 0.00 C ATOM 1040 O ILE A 68 2.178 4.089 -9.654 1.00 0.00 O ATOM 1041 CB ILE A 68 3.540 1.865 -8.217 1.00 0.00 C ATOM 1042 CG1 ILE A 68 3.873 1.032 -6.978 1.00 0.00 C ATOM 1043 CG2 ILE A 68 4.320 3.171 -8.201 1.00 0.00 C ATOM 1044 CD1 ILE A 68 5.060 0.114 -7.165 1.00 0.00 C ATOM 0 H ILE A 68 2.007 0.411 -9.526 1.00 0.00 H new ATOM 0 HA ILE A 68 1.569 1.901 -7.323 1.00 0.00 H new ATOM 0 HB ILE A 68 3.839 1.319 -9.112 1.00 0.00 H new ATOM 0 HG12 ILE A 68 4.072 1.703 -6.142 1.00 0.00 H new ATOM 0 HG13 ILE A 68 3.002 0.435 -6.707 1.00 0.00 H new ATOM 0 HG21 ILE A 68 5.387 2.957 -8.142 1.00 0.00 H new ATOM 0 HG22 ILE A 68 4.112 3.730 -9.113 1.00 0.00 H new ATOM 0 HG23 ILE A 68 4.021 3.763 -7.336 1.00 0.00 H new ATOM 0 HD11 ILE A 68 5.236 -0.444 -6.246 1.00 0.00 H new ATOM 0 HD12 ILE A 68 4.857 -0.582 -7.979 1.00 0.00 H new ATOM 0 HD13 ILE A 68 5.943 0.706 -7.405 1.00 0.00 H new ATOM 1056 N THR A 69 0.896 4.197 -7.807 1.00 0.00 N ATOM 1057 CA THR A 69 0.507 5.588 -8.007 1.00 0.00 C ATOM 1058 C THR A 69 0.006 6.185 -6.695 1.00 0.00 C ATOM 1059 O THR A 69 0.844 6.405 -5.797 1.00 0.00 O ATOM 1060 CB THR A 69 -0.568 5.684 -9.097 1.00 0.00 C ATOM 1061 OG1 THR A 69 -0.007 5.434 -10.374 1.00 0.00 O ATOM 1062 CG2 THR A 69 -1.262 7.029 -9.161 1.00 0.00 C ATOM 1063 OXT THR A 69 -1.216 6.414 -6.569 1.00 0.00 O ATOM 0 H THR A 69 0.494 3.766 -6.974 1.00 0.00 H new ATOM 0 HA THR A 69 1.377 6.158 -8.334 1.00 0.00 H new ATOM 0 HB THR A 69 -1.309 4.931 -8.827 1.00 0.00 H new ATOM 0 HG1 THR A 69 0.943 5.215 -10.277 1.00 0.00 H new ATOM 0 HG21 THR A 69 -2.007 7.016 -9.956 1.00 0.00 H new ATOM 0 HG22 THR A 69 -1.751 7.232 -8.208 1.00 0.00 H new ATOM 0 HG23 THR A 69 -0.527 7.808 -9.365 1.00 0.00 H new