USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 474 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 61 GLN : amide:sc= -2.16 K(o=-13,f=-9.7) USER MOD Set 1.2: A 64 HIS : no HE2:sc= -10.8! C(o=-13!,f=-14!) USER MOD Set 2.1: A 27 ASN : amide:sc= -8.41! C(o=-8.4!,f=-21!) USER MOD Set 2.2: A 38 LYS NZ :NH3+ -174:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 41:sc= -2.28 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.842 USER MOD Single : A 13 MET CE :methyl -161:sc= -0.767 (180deg=-1.94) USER MOD Single : A 17 ASN : amide:sc= -0.289 X(o=-0.29,f=-0.48) USER MOD Single : A 19 THR OG1 : rot 161:sc= 0.0206 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.037) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -137:sc= -3.51! USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -160:sc= -5.32! (180deg=-6.65!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 148:sc= -0.362 (180deg=-1.5!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -151:sc= -0.159 (180deg=-1.45) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 -5.018 -6.215 14.773 1.00 0.00 N ATOM 108 CA ALA A 8 -5.328 -5.280 13.718 1.00 0.00 C ATOM 109 C ALA A 8 -4.095 -4.828 12.936 1.00 0.00 C ATOM 110 O ALA A 8 -3.073 -5.513 12.917 1.00 0.00 O ATOM 111 CB ALA A 8 -6.081 -4.120 14.317 1.00 0.00 C ATOM 0 HA ALA A 8 -5.953 -5.781 12.979 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.325 -3.401 13.534 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.001 -4.482 14.777 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.463 -3.637 15.074 1.00 0.00 H new ATOM 117 N THR A 9 -4.224 -3.696 12.246 1.00 0.00 N ATOM 118 CA THR A 9 -3.147 -3.177 11.405 1.00 0.00 C ATOM 119 C THR A 9 -2.602 -1.842 11.879 1.00 0.00 C ATOM 120 O THR A 9 -3.360 -0.948 12.212 1.00 0.00 O ATOM 121 CB THR A 9 -3.682 -2.961 9.997 1.00 0.00 C ATOM 122 OG1 THR A 9 -4.981 -2.394 10.045 1.00 0.00 O ATOM 123 CG2 THR A 9 -3.763 -4.215 9.186 1.00 0.00 C ATOM 0 H THR A 9 -5.066 -3.120 12.253 1.00 0.00 H new ATOM 0 HA THR A 9 -2.343 -3.912 11.447 1.00 0.00 H new ATOM 0 HB THR A 9 -2.969 -2.291 9.516 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.013 -1.708 10.744 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.153 -3.983 8.195 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.769 -4.652 9.092 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.426 -4.925 9.680 1.00 0.00 H new ATOM 131 N THR A 10 -1.280 -1.707 11.853 1.00 0.00 N ATOM 132 CA THR A 10 -0.632 -0.462 12.221 1.00 0.00 C ATOM 133 C THR A 10 -0.959 0.578 11.171 1.00 0.00 C ATOM 134 O THR A 10 -1.270 0.234 10.030 1.00 0.00 O ATOM 135 CB THR A 10 0.883 -0.653 12.326 1.00 0.00 C ATOM 136 OG1 THR A 10 1.298 -1.789 11.588 1.00 0.00 O ATOM 137 CG2 THR A 10 1.367 -0.828 13.749 1.00 0.00 C ATOM 0 H THR A 10 -0.638 -2.451 11.579 1.00 0.00 H new ATOM 0 HA THR A 10 -0.995 -0.134 13.195 1.00 0.00 H new ATOM 0 HB THR A 10 1.318 0.261 11.921 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.269 -1.893 11.666 1.00 0.00 H new ATOM 0 HG21 THR A 10 2.449 -0.959 13.752 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.106 0.055 14.333 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.894 -1.706 14.189 1.00 0.00 H new ATOM 145 N ALA A 11 -0.887 1.843 11.549 1.00 0.00 N ATOM 146 CA ALA A 11 -1.175 2.925 10.623 1.00 0.00 C ATOM 147 C ALA A 11 -0.515 2.653 9.281 1.00 0.00 C ATOM 148 O ALA A 11 -1.074 2.929 8.221 1.00 0.00 O ATOM 149 CB ALA A 11 -0.684 4.245 11.194 1.00 0.00 C ATOM 0 H ALA A 11 -0.632 2.146 12.489 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.253 2.987 10.476 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.905 5.049 10.492 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.187 4.441 12.141 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.392 4.192 11.359 1.00 0.00 H new ATOM 155 N PHE A 12 0.697 2.128 9.356 1.00 0.00 N ATOM 156 CA PHE A 12 1.502 1.828 8.175 1.00 0.00 C ATOM 157 C PHE A 12 1.084 0.533 7.486 1.00 0.00 C ATOM 158 O PHE A 12 1.237 0.388 6.273 1.00 0.00 O ATOM 159 CB PHE A 12 2.958 1.701 8.612 1.00 0.00 C ATOM 160 CG PHE A 12 3.951 1.756 7.486 1.00 0.00 C ATOM 161 CD1 PHE A 12 4.017 0.733 6.553 1.00 0.00 C ATOM 162 CD2 PHE A 12 4.827 2.822 7.372 1.00 0.00 C ATOM 163 CE1 PHE A 12 4.936 0.775 5.524 1.00 0.00 C ATOM 164 CE2 PHE A 12 5.751 2.867 6.347 1.00 0.00 C ATOM 165 CZ PHE A 12 5.805 1.842 5.421 1.00 0.00 C ATOM 0 H PHE A 12 1.155 1.896 10.238 1.00 0.00 H new ATOM 0 HA PHE A 12 1.358 2.637 7.459 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.184 2.500 9.318 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.084 0.759 9.145 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.342 -0.106 6.632 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.787 3.626 8.092 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.975 -0.026 4.801 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.431 3.702 6.269 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.526 1.876 4.618 1.00 0.00 H new ATOM 175 N MET A 13 0.602 -0.417 8.265 1.00 0.00 N ATOM 176 CA MET A 13 0.217 -1.717 7.734 1.00 0.00 C ATOM 177 C MET A 13 -1.259 -1.798 7.364 1.00 0.00 C ATOM 178 O MET A 13 -1.679 -2.778 6.748 1.00 0.00 O ATOM 179 CB MET A 13 0.552 -2.819 8.736 1.00 0.00 C ATOM 180 CG MET A 13 2.022 -3.206 8.753 1.00 0.00 C ATOM 181 SD MET A 13 2.622 -3.766 7.144 1.00 0.00 S ATOM 182 CE MET A 13 1.196 -4.662 6.535 1.00 0.00 C ATOM 0 H MET A 13 0.466 -0.315 9.271 1.00 0.00 H new ATOM 0 HA MET A 13 0.789 -1.856 6.816 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.261 -2.491 9.734 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.044 -3.702 8.504 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.614 -2.350 9.078 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.176 -3.997 9.487 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.504 -5.336 5.735 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.756 -5.240 7.347 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.459 -3.956 6.151 1.00 0.00 H new ATOM 192 N LEU A 14 -2.045 -0.764 7.658 1.00 0.00 N ATOM 193 CA LEU A 14 -3.441 -0.762 7.250 1.00 0.00 C ATOM 194 C LEU A 14 -3.607 0.046 5.972 1.00 0.00 C ATOM 195 O LEU A 14 -4.489 -0.222 5.157 1.00 0.00 O ATOM 196 CB LEU A 14 -4.369 -0.330 8.405 1.00 0.00 C ATOM 197 CG LEU A 14 -4.792 1.141 8.561 1.00 0.00 C ATOM 198 CD1 LEU A 14 -4.152 1.712 9.789 1.00 0.00 C ATOM 199 CD2 LEU A 14 -4.463 2.022 7.385 1.00 0.00 C ATOM 0 H LEU A 14 -1.743 0.067 8.168 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.754 -1.779 7.013 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.282 -0.920 8.321 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.883 -0.625 9.335 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.879 1.129 8.635 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.449 2.754 9.903 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.473 1.145 10.663 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.068 1.652 9.696 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.799 3.039 7.587 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.386 2.022 7.220 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.966 1.644 6.495 1.00 0.00 H new ATOM 211 N TRP A 15 -2.734 1.046 5.810 1.00 0.00 N ATOM 212 CA TRP A 15 -2.758 1.908 4.642 1.00 0.00 C ATOM 213 C TRP A 15 -1.979 1.242 3.540 1.00 0.00 C ATOM 214 O TRP A 15 -2.378 1.263 2.379 1.00 0.00 O ATOM 215 CB TRP A 15 -2.152 3.284 4.953 1.00 0.00 C ATOM 216 CG TRP A 15 -1.321 3.839 3.828 1.00 0.00 C ATOM 217 CD1 TRP A 15 -1.696 4.780 2.909 1.00 0.00 C ATOM 218 CD2 TRP A 15 0.024 3.474 3.501 1.00 0.00 C ATOM 219 NE1 TRP A 15 -0.661 5.021 2.031 1.00 0.00 N ATOM 220 CE2 TRP A 15 0.405 4.230 2.375 1.00 0.00 C ATOM 221 CE3 TRP A 15 0.948 2.579 4.051 1.00 0.00 C ATOM 222 CZ2 TRP A 15 1.674 4.106 1.800 1.00 0.00 C ATOM 223 CZ3 TRP A 15 2.191 2.474 3.464 1.00 0.00 C ATOM 224 CH2 TRP A 15 2.526 3.228 2.366 1.00 0.00 C ATOM 0 H TRP A 15 -2.001 1.273 6.482 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.792 2.064 4.336 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.956 3.984 5.180 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.534 3.207 5.848 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.661 5.263 2.876 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.684 5.680 1.253 1.00 0.00 H new ATOM 0 HE3 TRP A 15 0.693 1.984 4.916 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 1.960 4.690 0.938 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 2.915 1.786 3.875 1.00 0.00 H new ATOM 0 HH2 TRP A 15 3.511 3.113 1.939 1.00 0.00 H new ATOM 235 N LEU A 16 -0.885 0.600 3.927 1.00 0.00 N ATOM 236 CA LEU A 16 -0.087 -0.117 2.966 1.00 0.00 C ATOM 237 C LEU A 16 -0.904 -1.257 2.427 1.00 0.00 C ATOM 238 O LEU A 16 -0.577 -1.825 1.419 1.00 0.00 O ATOM 239 CB LEU A 16 1.192 -0.687 3.558 1.00 0.00 C ATOM 240 CG LEU A 16 1.971 -1.554 2.567 1.00 0.00 C ATOM 241 CD1 LEU A 16 2.573 -0.684 1.488 1.00 0.00 C ATOM 242 CD2 LEU A 16 3.046 -2.362 3.278 1.00 0.00 C ATOM 0 H LEU A 16 -0.541 0.566 4.887 1.00 0.00 H new ATOM 0 HA LEU A 16 0.199 0.591 2.188 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.828 0.132 3.894 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.946 -1.281 4.438 1.00 0.00 H new ATOM 0 HG LEU A 16 1.282 -2.260 2.103 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.127 -1.307 0.785 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.778 -0.158 0.959 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.249 0.041 1.941 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.585 -2.970 2.551 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.742 -1.685 3.773 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.582 -3.011 4.020 1.00 0.00 H new ATOM 254 N ASN A 17 -1.970 -1.580 3.116 1.00 0.00 N ATOM 255 CA ASN A 17 -2.846 -2.648 2.719 1.00 0.00 C ATOM 256 C ASN A 17 -3.683 -2.207 1.518 1.00 0.00 C ATOM 257 O ASN A 17 -3.665 -2.812 0.415 1.00 0.00 O ATOM 258 CB ASN A 17 -3.755 -2.949 3.927 1.00 0.00 C ATOM 259 CG ASN A 17 -3.738 -4.404 4.338 1.00 0.00 C ATOM 260 OD1 ASN A 17 -3.766 -5.304 3.499 1.00 0.00 O ATOM 261 ND2 ASN A 17 -3.695 -4.636 5.645 1.00 0.00 N ATOM 0 H ASN A 17 -2.254 -1.105 3.973 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.286 -3.536 2.428 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.441 -2.336 4.772 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.777 -2.658 3.685 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.684 -5.595 5.993 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.673 -3.855 6.301 1.00 0.00 H new ATOM 268 N ASP A 18 -4.311 -1.062 1.725 1.00 0.00 N ATOM 269 CA ASP A 18 -5.116 -0.428 0.711 1.00 0.00 C ATOM 270 C ASP A 18 -4.237 0.181 -0.354 1.00 0.00 C ATOM 271 O ASP A 18 -4.663 0.373 -1.492 1.00 0.00 O ATOM 272 CB ASP A 18 -6.014 0.645 1.330 1.00 0.00 C ATOM 273 CG ASP A 18 -7.313 0.074 1.864 1.00 0.00 C ATOM 274 OD1 ASP A 18 -8.205 -0.236 1.047 1.00 0.00 O ATOM 275 OD2 ASP A 18 -7.438 -0.064 3.099 1.00 0.00 O ATOM 0 H ASP A 18 -4.273 -0.549 2.606 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.749 -1.188 0.252 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.478 1.141 2.140 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.235 1.406 0.581 1.00 0.00 H new ATOM 280 N THR A 19 -3.002 0.485 0.016 1.00 0.00 N ATOM 281 CA THR A 19 -2.057 1.067 -0.900 1.00 0.00 C ATOM 282 C THR A 19 -1.062 0.032 -1.378 1.00 0.00 C ATOM 283 O THR A 19 -0.487 0.193 -2.436 1.00 0.00 O ATOM 284 CB THR A 19 -1.346 2.222 -0.216 1.00 0.00 C ATOM 285 OG1 THR A 19 -1.767 3.464 -0.749 1.00 0.00 O ATOM 286 CG2 THR A 19 0.162 2.170 -0.303 1.00 0.00 C ATOM 0 H THR A 19 -2.637 0.333 0.956 1.00 0.00 H new ATOM 0 HA THR A 19 -2.589 1.439 -1.775 1.00 0.00 H new ATOM 0 HB THR A 19 -1.622 2.124 0.834 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.549 4.181 -0.118 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.586 3.032 0.212 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.522 1.254 0.166 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.467 2.186 -1.349 1.00 0.00 H new ATOM 294 N ARG A 20 -0.871 -1.047 -0.612 1.00 0.00 N ATOM 295 CA ARG A 20 0.057 -2.099 -1.024 1.00 0.00 C ATOM 296 C ARG A 20 -0.345 -2.528 -2.391 1.00 0.00 C ATOM 297 O ARG A 20 0.481 -2.812 -3.259 1.00 0.00 O ATOM 298 CB ARG A 20 0.029 -3.310 -0.075 1.00 0.00 C ATOM 299 CG ARG A 20 0.076 -4.650 -0.784 1.00 0.00 C ATOM 300 CD ARG A 20 0.583 -5.751 0.132 1.00 0.00 C ATOM 301 NE ARG A 20 -0.376 -6.074 1.184 1.00 0.00 N ATOM 302 CZ ARG A 20 -0.109 -6.878 2.211 1.00 0.00 C ATOM 303 NH1 ARG A 20 1.087 -7.442 2.327 1.00 0.00 N ATOM 304 NH2 ARG A 20 -1.040 -7.119 3.125 1.00 0.00 N ATOM 0 H ARG A 20 -1.338 -1.212 0.280 1.00 0.00 H new ATOM 0 HA ARG A 20 1.074 -1.707 -1.002 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.875 -3.242 0.609 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.876 -3.263 0.531 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.920 -4.906 -1.145 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.723 -4.577 -1.658 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.790 -6.645 -0.456 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.525 -5.441 0.584 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.306 -5.659 1.129 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.807 -7.260 1.627 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.286 -8.057 3.116 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.961 -6.688 3.041 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.835 -7.735 3.912 1.00 0.00 H new ATOM 318 N GLU A 21 -1.641 -2.520 -2.579 1.00 0.00 N ATOM 319 CA GLU A 21 -2.178 -2.865 -3.885 1.00 0.00 C ATOM 320 C GLU A 21 -1.746 -1.789 -4.884 1.00 0.00 C ATOM 321 O GLU A 21 -1.431 -2.067 -6.044 1.00 0.00 O ATOM 322 CB GLU A 21 -3.705 -2.975 -3.839 1.00 0.00 C ATOM 323 CG GLU A 21 -4.404 -1.650 -3.590 1.00 0.00 C ATOM 324 CD GLU A 21 -5.812 -1.824 -3.052 1.00 0.00 C ATOM 325 OE1 GLU A 21 -6.050 -2.810 -2.322 1.00 0.00 O ATOM 326 OE2 GLU A 21 -6.675 -0.976 -3.362 1.00 0.00 O ATOM 0 H GLU A 21 -2.334 -2.286 -1.869 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.792 -3.837 -4.193 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.059 -3.391 -4.782 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.987 -3.678 -3.055 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.819 -1.062 -2.883 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.442 -1.083 -4.520 1.00 0.00 H new ATOM 333 N SER A 22 -1.778 -0.550 -4.405 1.00 0.00 N ATOM 334 CA SER A 22 -1.443 0.614 -5.222 1.00 0.00 C ATOM 335 C SER A 22 0.055 0.709 -5.509 1.00 0.00 C ATOM 336 O SER A 22 0.481 1.388 -6.443 1.00 0.00 O ATOM 337 CB SER A 22 -1.921 1.895 -4.538 1.00 0.00 C ATOM 338 OG SER A 22 -3.318 1.857 -4.302 1.00 0.00 O ATOM 0 H SER A 22 -2.035 -0.323 -3.444 1.00 0.00 H new ATOM 0 HA SER A 22 -1.954 0.493 -6.177 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.393 2.025 -3.593 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.678 2.756 -5.161 1.00 0.00 H new ATOM 0 HG SER A 22 -3.598 2.687 -3.862 1.00 0.00 H new ATOM 344 N ILE A 23 0.838 0.050 -4.680 1.00 0.00 N ATOM 345 CA ILE A 23 2.283 0.070 -4.803 1.00 0.00 C ATOM 346 C ILE A 23 2.764 -0.879 -5.872 1.00 0.00 C ATOM 347 O ILE A 23 3.642 -0.539 -6.663 1.00 0.00 O ATOM 348 CB ILE A 23 2.956 -0.286 -3.478 1.00 0.00 C ATOM 349 CG1 ILE A 23 2.205 0.394 -2.339 1.00 0.00 C ATOM 350 CG2 ILE A 23 4.423 0.120 -3.516 1.00 0.00 C ATOM 351 CD1 ILE A 23 3.049 0.741 -1.134 1.00 0.00 C ATOM 0 H ILE A 23 0.493 -0.514 -3.903 1.00 0.00 H new ATOM 0 HA ILE A 23 2.558 1.086 -5.085 1.00 0.00 H new ATOM 0 HB ILE A 23 2.921 -1.363 -3.313 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.749 1.308 -2.719 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.393 -0.259 -2.019 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.896 -0.137 -2.568 1.00 0.00 H new ATOM 0 HG22 ILE A 23 4.925 -0.407 -4.327 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.499 1.195 -3.680 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.426 1.220 -0.379 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.485 -0.169 -0.721 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.846 1.422 -1.432 1.00 0.00 H new ATOM 363 N LYS A 24 2.188 -2.069 -5.910 1.00 0.00 N ATOM 364 CA LYS A 24 2.594 -3.025 -6.915 1.00 0.00 C ATOM 365 C LYS A 24 2.074 -2.594 -8.281 1.00 0.00 C ATOM 366 O LYS A 24 2.682 -2.887 -9.308 1.00 0.00 O ATOM 367 CB LYS A 24 2.130 -4.436 -6.569 1.00 0.00 C ATOM 368 CG LYS A 24 3.217 -5.484 -6.739 1.00 0.00 C ATOM 369 CD LYS A 24 4.123 -5.543 -5.522 1.00 0.00 C ATOM 370 CE LYS A 24 5.259 -6.534 -5.718 1.00 0.00 C ATOM 371 NZ LYS A 24 4.768 -7.939 -5.772 1.00 0.00 N ATOM 0 H LYS A 24 1.457 -2.387 -5.273 1.00 0.00 H new ATOM 0 HA LYS A 24 3.683 -3.047 -6.945 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.777 -4.452 -5.538 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.281 -4.697 -7.201 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.761 -6.460 -6.903 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.809 -5.256 -7.625 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.533 -4.553 -5.325 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.539 -5.826 -4.646 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.790 -6.299 -6.641 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.975 -6.431 -4.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.579 -8.589 -5.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.197 -8.140 -4.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.185 -8.071 -6.623 1.00 0.00 H new ATOM 385 N ARG A 25 0.965 -1.854 -8.283 1.00 0.00 N ATOM 386 CA ARG A 25 0.406 -1.341 -9.527 1.00 0.00 C ATOM 387 C ARG A 25 1.290 -0.196 -10.004 1.00 0.00 C ATOM 388 O ARG A 25 1.726 -0.155 -11.153 1.00 0.00 O ATOM 389 CB ARG A 25 -1.031 -0.854 -9.317 1.00 0.00 C ATOM 390 CG ARG A 25 -2.081 -1.910 -9.625 1.00 0.00 C ATOM 391 CD ARG A 25 -3.282 -1.785 -8.703 1.00 0.00 C ATOM 392 NE ARG A 25 -4.097 -0.615 -9.019 1.00 0.00 N ATOM 393 CZ ARG A 25 -5.358 -0.460 -8.622 1.00 0.00 C ATOM 394 NH1 ARG A 25 -5.952 -1.397 -7.892 1.00 0.00 N ATOM 395 NH2 ARG A 25 -6.027 0.636 -8.953 1.00 0.00 N ATOM 0 H ARG A 25 0.443 -1.600 -7.444 1.00 0.00 H new ATOM 0 HA ARG A 25 0.377 -2.133 -10.275 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.148 -0.527 -8.284 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.207 0.017 -9.948 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.404 -1.812 -10.661 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.642 -2.902 -9.521 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.893 -2.684 -8.781 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.940 -1.720 -7.670 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.675 0.127 -9.577 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.442 -2.241 -7.633 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.919 -1.272 -7.591 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.575 1.360 -9.512 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.993 0.755 -8.649 1.00 0.00 H new ATOM 409 N GLU A 26 1.575 0.708 -9.072 1.00 0.00 N ATOM 410 CA GLU A 26 2.441 1.845 -9.335 1.00 0.00 C ATOM 411 C GLU A 26 3.867 1.346 -9.533 1.00 0.00 C ATOM 412 O GLU A 26 4.727 2.059 -10.050 1.00 0.00 O ATOM 413 CB GLU A 26 2.384 2.846 -8.180 1.00 0.00 C ATOM 414 CG GLU A 26 1.054 3.571 -8.068 1.00 0.00 C ATOM 415 CD GLU A 26 1.111 4.984 -8.614 1.00 0.00 C ATOM 416 OE1 GLU A 26 1.552 5.156 -9.771 1.00 0.00 O ATOM 417 OE2 GLU A 26 0.716 5.919 -7.886 1.00 0.00 O ATOM 0 H GLU A 26 1.213 0.671 -8.119 1.00 0.00 H new ATOM 0 HA GLU A 26 2.102 2.355 -10.237 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.582 2.321 -7.245 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.179 3.581 -8.308 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.291 3.008 -8.606 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.748 3.602 -7.022 1.00 0.00 H new ATOM 424 N ASN A 27 4.091 0.092 -9.139 1.00 0.00 N ATOM 425 CA ASN A 27 5.381 -0.551 -9.285 1.00 0.00 C ATOM 426 C ASN A 27 5.168 -2.018 -9.650 1.00 0.00 C ATOM 427 O ASN A 27 5.288 -2.901 -8.801 1.00 0.00 O ATOM 428 CB ASN A 27 6.205 -0.438 -7.999 1.00 0.00 C ATOM 429 CG ASN A 27 5.930 0.835 -7.222 1.00 0.00 C ATOM 430 OD1 ASN A 27 5.596 0.793 -6.039 1.00 0.00 O ATOM 431 ND2 ASN A 27 6.073 1.974 -7.884 1.00 0.00 N ATOM 0 H ASN A 27 3.379 -0.499 -8.711 1.00 0.00 H new ATOM 0 HA ASN A 27 5.937 -0.050 -10.078 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.993 -1.297 -7.363 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.265 -0.481 -8.250 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.904 2.863 -7.412 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.352 1.962 -8.865 1.00 0.00 H new ATOM 438 N PRO A 28 4.819 -2.293 -10.922 1.00 0.00 N ATOM 439 CA PRO A 28 4.551 -3.657 -11.399 1.00 0.00 C ATOM 440 C PRO A 28 5.810 -4.498 -11.594 1.00 0.00 C ATOM 441 O PRO A 28 5.875 -5.326 -12.503 1.00 0.00 O ATOM 442 CB PRO A 28 3.858 -3.425 -12.741 1.00 0.00 C ATOM 443 CG PRO A 28 4.395 -2.121 -13.220 1.00 0.00 C ATOM 444 CD PRO A 28 4.629 -1.290 -11.988 1.00 0.00 C ATOM 0 HA PRO A 28 3.962 -4.220 -10.674 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.079 -4.227 -13.445 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.775 -3.390 -12.627 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.321 -2.262 -13.777 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.690 -1.632 -13.892 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.505 -0.650 -12.097 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.782 -0.638 -11.778 1.00 0.00 H new ATOM 452 N GLY A 29 6.803 -4.292 -10.739 1.00 0.00 N ATOM 453 CA GLY A 29 8.033 -5.048 -10.841 1.00 0.00 C ATOM 454 C GLY A 29 8.805 -5.065 -9.538 1.00 0.00 C ATOM 455 O GLY A 29 10.018 -5.275 -9.534 1.00 0.00 O ATOM 0 H GLY A 29 6.777 -3.614 -9.977 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.805 -6.071 -11.139 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.657 -4.619 -11.625 1.00 0.00 H new ATOM 459 N ILE A 30 8.106 -4.835 -8.428 1.00 0.00 N ATOM 460 CA ILE A 30 8.740 -4.819 -7.131 1.00 0.00 C ATOM 461 C ILE A 30 8.546 -6.137 -6.407 1.00 0.00 C ATOM 462 O ILE A 30 8.411 -7.193 -7.025 1.00 0.00 O ATOM 463 CB ILE A 30 8.212 -3.657 -6.261 1.00 0.00 C ATOM 464 CG1 ILE A 30 6.819 -3.960 -5.675 1.00 0.00 C ATOM 465 CG2 ILE A 30 8.171 -2.397 -7.083 1.00 0.00 C ATOM 466 CD1 ILE A 30 6.115 -2.749 -5.085 1.00 0.00 C ATOM 0 H ILE A 30 7.102 -4.658 -8.411 1.00 0.00 H new ATOM 0 HA ILE A 30 9.807 -4.669 -7.298 1.00 0.00 H new ATOM 0 HB ILE A 30 8.892 -3.528 -5.419 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.192 -4.385 -6.459 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.920 -4.720 -4.901 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.799 -1.575 -6.471 1.00 0.00 H new ATOM 0 HG22 ILE A 30 9.175 -2.160 -7.436 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.510 -2.541 -7.938 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.142 -3.048 -4.695 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.719 -2.335 -4.277 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.979 -1.994 -5.859 1.00 0.00 H new ATOM 478 N LYS A 31 8.559 -6.061 -5.094 1.00 0.00 N ATOM 479 CA LYS A 31 8.415 -7.204 -4.255 1.00 0.00 C ATOM 480 C LYS A 31 7.826 -6.797 -2.926 1.00 0.00 C ATOM 481 O LYS A 31 7.990 -5.671 -2.469 1.00 0.00 O ATOM 482 CB LYS A 31 9.782 -7.841 -4.071 1.00 0.00 C ATOM 483 CG LYS A 31 10.737 -7.013 -3.226 1.00 0.00 C ATOM 484 CD LYS A 31 12.024 -7.769 -2.937 1.00 0.00 C ATOM 485 CE LYS A 31 12.834 -7.999 -4.203 1.00 0.00 C ATOM 486 NZ LYS A 31 14.033 -7.118 -4.263 1.00 0.00 N ATOM 0 H LYS A 31 8.672 -5.185 -4.583 1.00 0.00 H new ATOM 0 HA LYS A 31 7.739 -7.926 -4.712 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.657 -8.820 -3.607 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.230 -8.007 -5.051 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.969 -6.082 -3.744 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.253 -6.743 -2.287 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.622 -7.209 -2.218 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.788 -8.728 -2.476 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.147 -9.042 -4.249 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.205 -7.816 -5.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 14.558 -7.306 -5.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.733 -6.122 -4.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 14.646 -7.310 -3.445 1.00 0.00 H new ATOM 500 N VAL A 32 7.149 -7.741 -2.327 1.00 0.00 N ATOM 501 CA VAL A 32 6.512 -7.580 -1.034 1.00 0.00 C ATOM 502 C VAL A 32 7.271 -6.618 -0.112 1.00 0.00 C ATOM 503 O VAL A 32 6.671 -5.881 0.670 1.00 0.00 O ATOM 504 CB VAL A 32 6.422 -8.964 -0.360 1.00 0.00 C ATOM 505 CG1 VAL A 32 7.109 -10.025 -1.213 1.00 0.00 C ATOM 506 CG2 VAL A 32 7.032 -8.947 1.025 1.00 0.00 C ATOM 0 H VAL A 32 7.018 -8.669 -2.730 1.00 0.00 H new ATOM 0 HA VAL A 32 5.524 -7.150 -1.200 1.00 0.00 H new ATOM 0 HB VAL A 32 5.365 -9.211 -0.266 1.00 0.00 H new ATOM 0 HG11 VAL A 32 7.034 -10.994 -0.719 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.626 -10.077 -2.189 1.00 0.00 H new ATOM 0 HG13 VAL A 32 8.159 -9.764 -1.342 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.951 -9.939 1.470 1.00 0.00 H new ATOM 0 HG22 VAL A 32 8.083 -8.665 0.956 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.502 -8.226 1.647 1.00 0.00 H new ATOM 516 N THR A 33 8.591 -6.677 -0.185 1.00 0.00 N ATOM 517 CA THR A 33 9.455 -5.858 0.673 1.00 0.00 C ATOM 518 C THR A 33 9.617 -4.424 0.165 1.00 0.00 C ATOM 519 O THR A 33 9.924 -3.515 0.942 1.00 0.00 O ATOM 520 CB THR A 33 10.828 -6.514 0.827 1.00 0.00 C ATOM 521 OG1 THR A 33 11.350 -6.898 -0.431 1.00 0.00 O ATOM 522 CG2 THR A 33 10.803 -7.744 1.710 1.00 0.00 C ATOM 0 H THR A 33 9.096 -7.284 -0.830 1.00 0.00 H new ATOM 0 HA THR A 33 8.962 -5.799 1.643 1.00 0.00 H new ATOM 0 HB THR A 33 11.458 -5.758 1.296 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.751 -7.790 -0.361 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.807 -8.163 1.779 1.00 0.00 H new ATOM 0 HG22 THR A 33 10.455 -7.470 2.706 1.00 0.00 H new ATOM 0 HG23 THR A 33 10.129 -8.486 1.281 1.00 0.00 H new ATOM 530 N GLU A 34 9.361 -4.199 -1.116 1.00 0.00 N ATOM 531 CA GLU A 34 9.445 -2.857 -1.673 1.00 0.00 C ATOM 532 C GLU A 34 8.105 -2.156 -1.482 1.00 0.00 C ATOM 533 O GLU A 34 8.018 -0.930 -1.484 1.00 0.00 O ATOM 534 CB GLU A 34 9.815 -2.918 -3.161 1.00 0.00 C ATOM 535 CG GLU A 34 9.270 -1.759 -3.986 1.00 0.00 C ATOM 536 CD GLU A 34 10.195 -1.365 -5.120 1.00 0.00 C ATOM 537 OE1 GLU A 34 10.910 -2.247 -5.638 1.00 0.00 O ATOM 538 OE2 GLU A 34 10.205 -0.172 -5.491 1.00 0.00 O ATOM 0 H GLU A 34 9.095 -4.922 -1.784 1.00 0.00 H new ATOM 0 HA GLU A 34 10.223 -2.295 -1.156 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.901 -2.937 -3.254 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.443 -3.854 -3.579 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.298 -2.034 -4.394 1.00 0.00 H new ATOM 0 HG3 GLU A 34 9.111 -0.898 -3.336 1.00 0.00 H new ATOM 545 N ILE A 35 7.065 -2.960 -1.309 1.00 0.00 N ATOM 546 CA ILE A 35 5.733 -2.440 -1.104 1.00 0.00 C ATOM 547 C ILE A 35 5.658 -1.765 0.246 1.00 0.00 C ATOM 548 O ILE A 35 5.086 -0.687 0.392 1.00 0.00 O ATOM 549 CB ILE A 35 4.673 -3.556 -1.158 1.00 0.00 C ATOM 550 CG1 ILE A 35 4.839 -4.407 -2.415 1.00 0.00 C ATOM 551 CG2 ILE A 35 3.276 -2.963 -1.098 1.00 0.00 C ATOM 552 CD1 ILE A 35 4.031 -5.685 -2.376 1.00 0.00 C ATOM 0 H ILE A 35 7.125 -3.978 -1.308 1.00 0.00 H new ATOM 0 HA ILE A 35 5.527 -1.728 -1.903 1.00 0.00 H new ATOM 0 HB ILE A 35 4.815 -4.202 -0.291 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.541 -3.822 -3.285 1.00 0.00 H new ATOM 0 HG13 ILE A 35 5.893 -4.654 -2.543 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.538 -3.765 -1.137 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.157 -2.405 -0.169 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.129 -2.293 -1.945 1.00 0.00 H new ATOM 0 HD11 ILE A 35 4.192 -6.245 -3.297 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.346 -6.289 -1.525 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.973 -5.443 -2.278 1.00 0.00 H new ATOM 564 N ALA A 36 6.244 -2.413 1.240 1.00 0.00 N ATOM 565 CA ALA A 36 6.237 -1.878 2.581 1.00 0.00 C ATOM 566 C ALA A 36 7.332 -0.840 2.780 1.00 0.00 C ATOM 567 O ALA A 36 7.248 -0.013 3.688 1.00 0.00 O ATOM 568 CB ALA A 36 6.361 -2.995 3.604 1.00 0.00 C ATOM 0 H ALA A 36 6.727 -3.306 1.139 1.00 0.00 H new ATOM 0 HA ALA A 36 5.281 -1.376 2.729 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.354 -2.571 4.608 1.00 0.00 H new ATOM 0 HB2 ALA A 36 5.523 -3.683 3.495 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.295 -3.533 3.444 1.00 0.00 H new ATOM 574 N LYS A 37 8.359 -0.875 1.937 1.00 0.00 N ATOM 575 CA LYS A 37 9.450 0.081 2.051 1.00 0.00 C ATOM 576 C LYS A 37 9.104 1.372 1.325 1.00 0.00 C ATOM 577 O LYS A 37 9.161 2.474 1.900 1.00 0.00 O ATOM 578 CB LYS A 37 10.740 -0.512 1.478 1.00 0.00 C ATOM 579 CG LYS A 37 11.375 -1.566 2.372 1.00 0.00 C ATOM 580 CD LYS A 37 12.112 -0.933 3.540 1.00 0.00 C ATOM 581 CE LYS A 37 12.209 -1.886 4.720 1.00 0.00 C ATOM 582 NZ LYS A 37 12.636 -1.189 5.964 1.00 0.00 N ATOM 0 H LYS A 37 8.457 -1.547 1.176 1.00 0.00 H new ATOM 0 HA LYS A 37 9.603 0.303 3.107 1.00 0.00 H new ATOM 0 HB2 LYS A 37 10.526 -0.954 0.505 1.00 0.00 H new ATOM 0 HB3 LYS A 37 11.457 0.292 1.312 1.00 0.00 H new ATOM 0 HG2 LYS A 37 10.604 -2.238 2.748 1.00 0.00 H new ATOM 0 HG3 LYS A 37 12.068 -2.171 1.788 1.00 0.00 H new ATOM 0 HD2 LYS A 37 13.113 -0.640 3.224 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.596 -0.023 3.847 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.241 -2.360 4.884 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.918 -2.680 4.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.690 -1.874 6.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 13.571 -0.758 5.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.946 -0.448 6.201 1.00 0.00 H new ATOM 596 N LYS A 38 8.712 1.249 0.062 1.00 0.00 N ATOM 597 CA LYS A 38 8.346 2.412 -0.705 1.00 0.00 C ATOM 598 C LYS A 38 7.122 3.064 -0.100 1.00 0.00 C ATOM 599 O LYS A 38 7.134 4.249 0.207 1.00 0.00 O ATOM 600 CB LYS A 38 8.076 2.049 -2.161 1.00 0.00 C ATOM 601 CG LYS A 38 7.637 3.240 -2.996 1.00 0.00 C ATOM 602 CD LYS A 38 6.145 3.205 -3.288 1.00 0.00 C ATOM 603 CE LYS A 38 5.869 3.193 -4.783 1.00 0.00 C ATOM 604 NZ LYS A 38 5.842 4.568 -5.353 1.00 0.00 N ATOM 0 H LYS A 38 8.643 0.363 -0.439 1.00 0.00 H new ATOM 0 HA LYS A 38 9.181 3.113 -0.679 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.978 1.619 -2.596 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.305 1.280 -2.201 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.883 4.163 -2.471 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.191 3.250 -3.935 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.704 2.320 -2.829 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.664 4.072 -2.835 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.635 2.605 -5.289 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.914 2.703 -4.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.551 4.525 -6.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.166 5.151 -4.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 6.790 4.990 -5.287 1.00 0.00 H new ATOM 618 N GLY A 39 6.061 2.284 0.078 1.00 0.00 N ATOM 619 CA GLY A 39 4.861 2.828 0.647 1.00 0.00 C ATOM 620 C GLY A 39 5.166 3.793 1.773 1.00 0.00 C ATOM 621 O GLY A 39 4.631 4.899 1.830 1.00 0.00 O ATOM 0 H GLY A 39 6.019 1.294 -0.162 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.290 3.340 -0.127 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.235 2.018 1.021 1.00 0.00 H new ATOM 625 N GLY A 40 6.042 3.372 2.657 1.00 0.00 N ATOM 626 CA GLY A 40 6.432 4.209 3.771 1.00 0.00 C ATOM 627 C GLY A 40 6.882 5.571 3.306 1.00 0.00 C ATOM 628 O GLY A 40 6.484 6.590 3.869 1.00 0.00 O ATOM 0 H GLY A 40 6.497 2.459 2.628 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.593 4.317 4.458 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.238 3.728 4.325 1.00 0.00 H new ATOM 632 N GLU A 41 7.705 5.593 2.264 1.00 0.00 N ATOM 633 CA GLU A 41 8.189 6.859 1.721 1.00 0.00 C ATOM 634 C GLU A 41 7.025 7.800 1.399 1.00 0.00 C ATOM 635 O GLU A 41 7.041 8.974 1.770 1.00 0.00 O ATOM 636 CB GLU A 41 9.049 6.620 0.468 1.00 0.00 C ATOM 637 CG GLU A 41 8.257 6.436 -0.827 1.00 0.00 C ATOM 638 CD GLU A 41 9.115 6.625 -2.063 1.00 0.00 C ATOM 639 OE1 GLU A 41 9.853 5.683 -2.424 1.00 0.00 O ATOM 640 OE2 GLU A 41 9.049 7.714 -2.671 1.00 0.00 O ATOM 0 H GLU A 41 8.048 4.762 1.783 1.00 0.00 H new ATOM 0 HA GLU A 41 8.809 7.334 2.481 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.729 7.463 0.345 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.664 5.735 0.630 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.818 5.438 -0.842 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.432 7.148 -0.849 1.00 0.00 H new ATOM 647 N MET A 42 6.026 7.278 0.693 1.00 0.00 N ATOM 648 CA MET A 42 4.863 8.062 0.301 1.00 0.00 C ATOM 649 C MET A 42 3.935 8.288 1.478 1.00 0.00 C ATOM 650 O MET A 42 3.354 9.362 1.638 1.00 0.00 O ATOM 651 CB MET A 42 4.099 7.339 -0.804 1.00 0.00 C ATOM 652 CG MET A 42 3.264 6.175 -0.295 1.00 0.00 C ATOM 653 SD MET A 42 2.123 5.552 -1.540 1.00 0.00 S ATOM 654 CE MET A 42 2.851 3.954 -1.858 1.00 0.00 C ATOM 0 H MET A 42 6.001 6.308 0.380 1.00 0.00 H new ATOM 0 HA MET A 42 5.215 9.029 -0.059 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.447 8.050 -1.311 1.00 0.00 H new ATOM 0 HB3 MET A 42 4.808 6.972 -1.546 1.00 0.00 H new ATOM 0 HG2 MET A 42 3.925 5.369 0.023 1.00 0.00 H new ATOM 0 HG3 MET A 42 2.701 6.492 0.583 1.00 0.00 H new ATOM 0 HE1 MET A 42 2.507 3.583 -2.824 1.00 0.00 H new ATOM 0 HE2 MET A 42 3.937 4.045 -1.870 1.00 0.00 H new ATOM 0 HE3 MET A 42 2.554 3.257 -1.075 1.00 0.00 H new ATOM 664 N TRP A 43 3.789 7.251 2.287 1.00 0.00 N ATOM 665 CA TRP A 43 2.928 7.294 3.439 1.00 0.00 C ATOM 666 C TRP A 43 3.340 8.415 4.392 1.00 0.00 C ATOM 667 O TRP A 43 2.510 9.227 4.798 1.00 0.00 O ATOM 668 CB TRP A 43 2.963 5.915 4.093 1.00 0.00 C ATOM 669 CG TRP A 43 2.658 5.881 5.540 1.00 0.00 C ATOM 670 CD1 TRP A 43 3.556 5.919 6.544 1.00 0.00 C ATOM 671 CD2 TRP A 43 1.373 5.760 6.133 1.00 0.00 C ATOM 672 NE1 TRP A 43 2.907 5.828 7.757 1.00 0.00 N ATOM 673 CE2 TRP A 43 1.556 5.729 7.524 1.00 0.00 C ATOM 674 CE3 TRP A 43 0.086 5.678 5.616 1.00 0.00 C ATOM 675 CZ2 TRP A 43 0.483 5.611 8.407 1.00 0.00 C ATOM 676 CZ3 TRP A 43 -0.979 5.564 6.487 1.00 0.00 C ATOM 677 CH2 TRP A 43 -0.774 5.531 7.871 1.00 0.00 C ATOM 0 H TRP A 43 4.268 6.360 2.156 1.00 0.00 H new ATOM 0 HA TRP A 43 1.903 7.524 3.150 1.00 0.00 H new ATOM 0 HB2 TRP A 43 2.252 5.270 3.576 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.953 5.486 3.939 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.625 6.008 6.417 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.354 5.833 8.674 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.079 5.703 4.549 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 0.638 5.584 9.475 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.983 5.499 6.095 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.625 5.441 8.530 1.00 0.00 H new ATOM 688 N LYS A 44 4.622 8.459 4.746 1.00 0.00 N ATOM 689 CA LYS A 44 5.126 9.489 5.650 1.00 0.00 C ATOM 690 C LYS A 44 4.729 10.894 5.187 1.00 0.00 C ATOM 691 O LYS A 44 4.681 11.825 5.989 1.00 0.00 O ATOM 692 CB LYS A 44 6.649 9.389 5.762 1.00 0.00 C ATOM 693 CG LYS A 44 7.120 8.637 6.996 1.00 0.00 C ATOM 694 CD LYS A 44 7.321 7.159 6.705 1.00 0.00 C ATOM 695 CE LYS A 44 8.570 6.920 5.873 1.00 0.00 C ATOM 696 NZ LYS A 44 9.804 6.930 6.708 1.00 0.00 N ATOM 0 H LYS A 44 5.327 7.797 4.423 1.00 0.00 H new ATOM 0 HA LYS A 44 4.675 9.320 6.628 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.039 8.892 4.873 1.00 0.00 H new ATOM 0 HB3 LYS A 44 7.071 10.394 5.776 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.055 9.069 7.352 1.00 0.00 H new ATOM 0 HG3 LYS A 44 6.389 8.755 7.796 1.00 0.00 H new ATOM 0 HD2 LYS A 44 7.397 6.609 7.643 1.00 0.00 H new ATOM 0 HD3 LYS A 44 6.451 6.769 6.177 1.00 0.00 H new ATOM 0 HE2 LYS A 44 8.487 5.962 5.360 1.00 0.00 H new ATOM 0 HE3 LYS A 44 8.646 7.688 5.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 10.634 6.764 6.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 9.898 7.853 7.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 9.743 6.180 7.426 1.00 0.00 H new ATOM 710 N GLU A 45 4.453 11.046 3.891 1.00 0.00 N ATOM 711 CA GLU A 45 4.073 12.348 3.342 1.00 0.00 C ATOM 712 C GLU A 45 2.727 12.283 2.619 1.00 0.00 C ATOM 713 O GLU A 45 2.596 12.746 1.485 1.00 0.00 O ATOM 714 CB GLU A 45 5.155 12.851 2.384 1.00 0.00 C ATOM 715 CG GLU A 45 5.430 11.904 1.226 1.00 0.00 C ATOM 716 CD GLU A 45 6.042 12.609 0.031 1.00 0.00 C ATOM 717 OE1 GLU A 45 5.295 13.284 -0.707 1.00 0.00 O ATOM 718 OE2 GLU A 45 7.269 12.485 -0.166 1.00 0.00 O ATOM 0 H GLU A 45 4.485 10.290 3.207 1.00 0.00 H new ATOM 0 HA GLU A 45 3.973 13.043 4.176 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.855 13.820 1.986 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.078 13.008 2.942 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.101 11.113 1.560 1.00 0.00 H new ATOM 0 HG3 GLU A 45 4.499 11.425 0.923 1.00 0.00 H new ATOM 725 N LEU A 46 1.729 11.706 3.280 1.00 0.00 N ATOM 726 CA LEU A 46 0.401 11.589 2.684 1.00 0.00 C ATOM 727 C LEU A 46 -0.699 11.987 3.681 1.00 0.00 C ATOM 728 O LEU A 46 -0.590 11.729 4.880 1.00 0.00 O ATOM 729 CB LEU A 46 0.219 10.168 2.116 1.00 0.00 C ATOM 730 CG LEU A 46 -0.902 9.319 2.711 1.00 0.00 C ATOM 731 CD1 LEU A 46 -1.228 8.153 1.798 1.00 0.00 C ATOM 732 CD2 LEU A 46 -0.518 8.813 4.086 1.00 0.00 C ATOM 0 H LEU A 46 1.811 11.316 4.219 1.00 0.00 H new ATOM 0 HA LEU A 46 0.310 12.291 1.855 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.046 10.252 1.043 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.157 9.629 2.247 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.788 9.946 2.807 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.029 7.559 2.238 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.548 8.530 0.826 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.342 7.531 1.672 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.331 8.210 4.492 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.383 8.204 4.011 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.330 9.660 4.746 1.00 0.00 H new ATOM 744 N LYS A 47 -1.749 12.645 3.171 1.00 0.00 N ATOM 745 CA LYS A 47 -2.864 13.110 4.009 1.00 0.00 C ATOM 746 C LYS A 47 -3.974 12.074 4.101 1.00 0.00 C ATOM 747 O LYS A 47 -5.092 12.374 4.518 1.00 0.00 O ATOM 748 CB LYS A 47 -3.422 14.428 3.469 1.00 0.00 C ATOM 749 CG LYS A 47 -4.022 14.309 2.077 1.00 0.00 C ATOM 750 CD LYS A 47 -3.796 15.573 1.264 1.00 0.00 C ATOM 751 CE LYS A 47 -2.541 15.470 0.412 1.00 0.00 C ATOM 752 NZ LYS A 47 -2.538 14.239 -0.425 1.00 0.00 N ATOM 0 H LYS A 47 -1.850 12.868 2.181 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.472 13.268 5.014 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -4.185 14.798 4.154 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.624 15.170 3.450 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.578 13.458 1.560 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -5.091 14.112 2.156 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -4.659 15.754 0.623 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -3.713 16.428 1.935 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.466 16.347 -0.231 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -1.663 15.472 1.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -2.037 14.427 -1.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -2.058 13.472 0.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.518 13.957 -0.632 1.00 0.00 H new ATOM 766 N ASP A 48 -3.637 10.850 3.756 1.00 0.00 N ATOM 767 CA ASP A 48 -4.563 9.739 3.837 1.00 0.00 C ATOM 768 C ASP A 48 -4.211 8.907 5.065 1.00 0.00 C ATOM 769 O ASP A 48 -4.992 8.071 5.515 1.00 0.00 O ATOM 770 CB ASP A 48 -4.489 8.887 2.569 1.00 0.00 C ATOM 771 CG ASP A 48 -5.658 9.139 1.636 1.00 0.00 C ATOM 772 OD1 ASP A 48 -6.737 9.530 2.128 1.00 0.00 O ATOM 773 OD2 ASP A 48 -5.493 8.944 0.414 1.00 0.00 O ATOM 0 H ASP A 48 -2.712 10.596 3.411 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.583 10.112 3.925 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.557 9.099 2.045 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -4.467 7.832 2.844 1.00 0.00 H new ATOM 778 N LYS A 49 -3.020 9.171 5.610 1.00 0.00 N ATOM 779 CA LYS A 49 -2.534 8.484 6.792 1.00 0.00 C ATOM 780 C LYS A 49 -3.230 9.021 8.029 1.00 0.00 C ATOM 781 O LYS A 49 -3.407 8.307 9.005 1.00 0.00 O ATOM 782 CB LYS A 49 -1.018 8.662 6.917 1.00 0.00 C ATOM 783 CG LYS A 49 -0.472 8.406 8.306 1.00 0.00 C ATOM 784 CD LYS A 49 -0.105 9.703 9.006 1.00 0.00 C ATOM 785 CE LYS A 49 1.024 10.416 8.279 1.00 0.00 C ATOM 786 NZ LYS A 49 1.642 11.480 9.118 1.00 0.00 N ATOM 0 H LYS A 49 -2.373 9.867 5.239 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.755 7.421 6.699 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.526 7.988 6.216 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.758 9.677 6.619 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -1.214 7.869 8.897 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.407 7.765 8.240 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.978 10.353 9.055 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.194 9.494 10.033 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.786 9.691 7.993 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.641 10.856 7.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.407 11.941 8.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 0.921 12.186 9.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.030 11.057 9.985 1.00 0.00 H new ATOM 800 N SER A 50 -3.673 10.267 7.970 1.00 0.00 N ATOM 801 CA SER A 50 -4.394 10.844 9.087 1.00 0.00 C ATOM 802 C SER A 50 -5.771 10.203 9.147 1.00 0.00 C ATOM 803 O SER A 50 -6.395 10.111 10.205 1.00 0.00 O ATOM 804 CB SER A 50 -4.517 12.361 8.931 1.00 0.00 C ATOM 805 OG SER A 50 -5.338 12.914 9.945 1.00 0.00 O ATOM 0 H SER A 50 -3.547 10.889 7.171 1.00 0.00 H new ATOM 0 HA SER A 50 -3.851 10.653 10.013 1.00 0.00 H new ATOM 0 HB2 SER A 50 -3.527 12.815 8.973 1.00 0.00 H new ATOM 0 HB3 SER A 50 -4.935 12.596 7.952 1.00 0.00 H new ATOM 0 HG SER A 50 -5.399 13.885 9.823 1.00 0.00 H new ATOM 811 N LYS A 51 -6.232 9.767 7.978 1.00 0.00 N ATOM 812 CA LYS A 51 -7.539 9.130 7.849 1.00 0.00 C ATOM 813 C LYS A 51 -7.440 7.604 7.923 1.00 0.00 C ATOM 814 O LYS A 51 -8.452 6.921 8.086 1.00 0.00 O ATOM 815 CB LYS A 51 -8.197 9.542 6.532 1.00 0.00 C ATOM 816 CG LYS A 51 -9.677 9.204 6.460 1.00 0.00 C ATOM 817 CD LYS A 51 -9.913 7.884 5.744 1.00 0.00 C ATOM 818 CE LYS A 51 -11.154 7.180 6.268 1.00 0.00 C ATOM 819 NZ LYS A 51 -12.349 7.460 5.424 1.00 0.00 N ATOM 0 H LYS A 51 -5.716 9.844 7.101 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.151 9.466 8.686 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.071 10.616 6.393 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.680 9.051 5.708 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -10.089 9.151 7.468 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.208 10.001 5.940 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.020 8.063 4.674 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.045 7.238 5.874 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -10.976 6.105 6.300 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -11.349 7.501 7.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.174 6.962 5.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.535 8.483 5.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.173 7.131 4.453 1.00 0.00 H new ATOM 833 N TRP A 52 -6.227 7.069 7.796 1.00 0.00 N ATOM 834 CA TRP A 52 -6.025 5.620 7.844 1.00 0.00 C ATOM 835 C TRP A 52 -5.274 5.204 9.109 1.00 0.00 C ATOM 836 O TRP A 52 -5.610 4.199 9.743 1.00 0.00 O ATOM 837 CB TRP A 52 -5.260 5.150 6.600 1.00 0.00 C ATOM 838 CG TRP A 52 -6.108 4.367 5.632 1.00 0.00 C ATOM 839 CD1 TRP A 52 -6.679 3.137 5.829 1.00 0.00 C ATOM 840 CD2 TRP A 52 -6.478 4.767 4.306 1.00 0.00 C ATOM 841 NE1 TRP A 52 -7.377 2.755 4.710 1.00 0.00 N ATOM 842 CE2 TRP A 52 -7.271 3.738 3.763 1.00 0.00 C ATOM 843 CE3 TRP A 52 -6.219 5.897 3.526 1.00 0.00 C ATOM 844 CZ2 TRP A 52 -7.802 3.805 2.478 1.00 0.00 C ATOM 845 CZ3 TRP A 52 -6.748 5.962 2.251 1.00 0.00 C ATOM 846 CH2 TRP A 52 -7.532 4.922 1.738 1.00 0.00 C ATOM 0 H TRP A 52 -5.374 7.612 7.660 1.00 0.00 H new ATOM 0 HA TRP A 52 -7.006 5.146 7.863 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -4.847 6.019 6.088 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -4.417 4.534 6.913 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -6.593 2.553 6.733 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -7.891 1.881 4.602 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -5.616 6.705 3.913 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -8.406 3.003 2.080 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -6.553 6.831 1.640 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -7.931 5.004 0.738 1.00 0.00 H new ATOM 857 N GLU A 53 -4.263 5.986 9.482 1.00 0.00 N ATOM 858 CA GLU A 53 -3.474 5.696 10.677 1.00 0.00 C ATOM 859 C GLU A 53 -4.381 5.464 11.870 1.00 0.00 C ATOM 860 O GLU A 53 -4.131 4.593 12.707 1.00 0.00 O ATOM 861 CB GLU A 53 -2.504 6.842 10.983 1.00 0.00 C ATOM 862 CG GLU A 53 -3.142 8.023 11.704 1.00 0.00 C ATOM 863 CD GLU A 53 -2.168 9.162 11.931 1.00 0.00 C ATOM 864 OE1 GLU A 53 -1.969 9.969 10.999 1.00 0.00 O ATOM 865 OE2 GLU A 53 -1.605 9.249 13.043 1.00 0.00 O ATOM 0 H GLU A 53 -3.972 6.822 8.976 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.898 4.791 10.485 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.686 6.458 11.592 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -2.068 7.194 10.048 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.989 8.385 11.122 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.535 7.689 12.664 1.00 0.00 H new ATOM 872 N ASP A 54 -5.438 6.252 11.942 1.00 0.00 N ATOM 873 CA ASP A 54 -6.381 6.138 13.028 1.00 0.00 C ATOM 874 C ASP A 54 -7.074 4.800 12.972 1.00 0.00 C ATOM 875 O ASP A 54 -7.401 4.227 14.002 1.00 0.00 O ATOM 876 CB ASP A 54 -7.398 7.279 13.001 1.00 0.00 C ATOM 877 CG ASP A 54 -7.799 7.730 14.392 1.00 0.00 C ATOM 878 OD1 ASP A 54 -8.284 6.885 15.173 1.00 0.00 O ATOM 879 OD2 ASP A 54 -7.626 8.928 14.700 1.00 0.00 O ATOM 0 H ASP A 54 -5.661 6.976 11.259 1.00 0.00 H new ATOM 0 HA ASP A 54 -5.833 6.210 13.967 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -6.978 8.124 12.455 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -8.286 6.958 12.456 1.00 0.00 H new ATOM 884 N ALA A 55 -7.264 4.281 11.767 1.00 0.00 N ATOM 885 CA ALA A 55 -7.883 2.980 11.617 1.00 0.00 C ATOM 886 C ALA A 55 -7.090 1.970 12.432 1.00 0.00 C ATOM 887 O ALA A 55 -7.655 1.133 13.132 1.00 0.00 O ATOM 888 CB ALA A 55 -7.935 2.573 10.153 1.00 0.00 C ATOM 0 H ALA A 55 -7.001 4.736 10.893 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.910 3.018 11.980 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -8.404 1.593 10.064 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -8.516 3.305 9.592 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -6.923 2.529 9.751 1.00 0.00 H new ATOM 894 N ALA A 56 -5.764 2.055 12.321 1.00 0.00 N ATOM 895 CA ALA A 56 -4.862 1.149 13.032 1.00 0.00 C ATOM 896 C ALA A 56 -5.089 1.195 14.536 1.00 0.00 C ATOM 897 O ALA A 56 -5.295 0.162 15.172 1.00 0.00 O ATOM 898 CB ALA A 56 -3.422 1.512 12.718 1.00 0.00 C ATOM 0 H ALA A 56 -5.289 2.747 11.742 1.00 0.00 H new ATOM 0 HA ALA A 56 -5.071 0.134 12.695 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.752 0.836 13.249 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.250 1.425 11.645 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -3.228 2.537 13.034 1.00 0.00 H new ATOM 904 N ALA A 57 -5.058 2.397 15.103 1.00 0.00 N ATOM 905 CA ALA A 57 -5.271 2.563 16.537 1.00 0.00 C ATOM 906 C ALA A 57 -6.706 2.210 16.911 1.00 0.00 C ATOM 907 O ALA A 57 -6.998 1.869 18.054 1.00 0.00 O ATOM 908 CB ALA A 57 -4.948 3.989 16.958 1.00 0.00 C ATOM 0 H ALA A 57 -4.889 3.265 14.596 1.00 0.00 H new ATOM 0 HA ALA A 57 -4.602 1.884 17.066 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -5.112 4.098 18.030 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -3.906 4.210 16.726 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -5.595 4.682 16.420 1.00 0.00 H new ATOM 914 N LYS A 58 -7.593 2.309 15.932 1.00 0.00 N ATOM 915 CA LYS A 58 -9.002 2.013 16.142 1.00 0.00 C ATOM 916 C LYS A 58 -9.280 0.519 16.014 1.00 0.00 C ATOM 917 O LYS A 58 -10.139 -0.014 16.713 1.00 0.00 O ATOM 918 CB LYS A 58 -9.876 2.810 15.160 1.00 0.00 C ATOM 919 CG LYS A 58 -10.564 1.963 14.099 1.00 0.00 C ATOM 920 CD LYS A 58 -11.437 2.809 13.190 1.00 0.00 C ATOM 921 CE LYS A 58 -12.732 3.212 13.877 1.00 0.00 C ATOM 922 NZ LYS A 58 -13.461 4.264 13.116 1.00 0.00 N ATOM 0 H LYS A 58 -7.360 2.593 14.980 1.00 0.00 H new ATOM 0 HA LYS A 58 -9.257 2.315 17.158 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -10.636 3.350 15.725 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.256 3.557 14.665 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -9.813 1.444 13.503 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -11.173 1.198 14.581 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -10.891 3.703 12.888 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -11.664 2.252 12.281 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -13.371 2.336 13.989 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -12.512 3.576 14.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -14.338 4.511 13.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -12.861 5.109 13.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -13.694 3.908 12.167 1.00 0.00 H new ATOM 936 N ASP A 59 -8.577 -0.153 15.102 1.00 0.00 N ATOM 937 CA ASP A 59 -8.802 -1.575 14.889 1.00 0.00 C ATOM 938 C ASP A 59 -7.979 -2.436 15.838 1.00 0.00 C ATOM 939 O ASP A 59 -8.442 -3.485 16.273 1.00 0.00 O ATOM 940 CB ASP A 59 -8.499 -1.944 13.436 1.00 0.00 C ATOM 941 CG ASP A 59 -9.054 -3.304 13.056 1.00 0.00 C ATOM 942 OD1 ASP A 59 -10.124 -3.675 13.583 1.00 0.00 O ATOM 943 OD2 ASP A 59 -8.421 -3.994 12.232 1.00 0.00 O ATOM 0 H ASP A 59 -7.858 0.261 14.509 1.00 0.00 H new ATOM 0 HA ASP A 59 -9.852 -1.775 15.101 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -8.920 -1.186 12.776 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -7.420 -1.939 13.280 1.00 0.00 H new ATOM 948 N LYS A 60 -6.764 -2.007 16.162 1.00 0.00 N ATOM 949 CA LYS A 60 -5.921 -2.778 17.072 1.00 0.00 C ATOM 950 C LYS A 60 -6.533 -2.772 18.466 1.00 0.00 C ATOM 951 O LYS A 60 -6.621 -3.804 19.133 1.00 0.00 O ATOM 952 CB LYS A 60 -4.484 -2.220 17.091 1.00 0.00 C ATOM 953 CG LYS A 60 -4.025 -1.658 18.436 1.00 0.00 C ATOM 954 CD LYS A 60 -4.490 -0.221 18.632 1.00 0.00 C ATOM 955 CE LYS A 60 -3.316 0.722 18.840 1.00 0.00 C ATOM 956 NZ LYS A 60 -3.738 2.002 19.473 1.00 0.00 N ATOM 0 H LYS A 60 -6.345 -1.144 15.815 1.00 0.00 H new ATOM 0 HA LYS A 60 -5.867 -3.808 16.721 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -3.799 -3.014 16.793 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -4.406 -1.433 16.340 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -4.414 -2.280 19.242 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -2.938 -1.700 18.497 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -5.065 0.098 17.762 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -5.157 -0.168 19.492 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -2.567 0.237 19.466 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -2.843 0.930 17.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -3.100 2.766 19.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -4.711 2.228 19.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -3.698 1.907 20.508 1.00 0.00 H new ATOM 970 N GLN A 61 -6.951 -1.592 18.885 1.00 0.00 N ATOM 971 CA GLN A 61 -7.557 -1.397 20.179 1.00 0.00 C ATOM 972 C GLN A 61 -8.957 -1.986 20.186 1.00 0.00 C ATOM 973 O GLN A 61 -9.440 -2.437 21.214 1.00 0.00 O ATOM 974 CB GLN A 61 -7.576 0.101 20.535 1.00 0.00 C ATOM 975 CG GLN A 61 -8.923 0.638 21.012 1.00 0.00 C ATOM 976 CD GLN A 61 -8.850 1.272 22.389 1.00 0.00 C ATOM 977 OE1 GLN A 61 -9.483 2.296 22.649 1.00 0.00 O ATOM 978 NE2 GLN A 61 -8.076 0.664 23.279 1.00 0.00 N ATOM 0 H GLN A 61 -6.877 -0.740 18.330 1.00 0.00 H new ATOM 0 HA GLN A 61 -6.968 -1.913 20.937 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -6.834 0.283 21.313 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -7.265 0.670 19.659 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -9.289 1.375 20.297 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -9.648 -0.176 21.030 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -7.569 -0.183 23.020 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -7.988 1.043 24.222 1.00 0.00 H new ATOM 987 N ARG A 62 -9.614 -1.985 19.039 1.00 0.00 N ATOM 988 CA ARG A 62 -10.952 -2.536 18.963 1.00 0.00 C ATOM 989 C ARG A 62 -10.912 -4.047 18.797 1.00 0.00 C ATOM 990 O ARG A 62 -11.915 -4.733 19.000 1.00 0.00 O ATOM 991 CB ARG A 62 -11.736 -1.931 17.808 1.00 0.00 C ATOM 992 CG ARG A 62 -12.998 -2.712 17.499 1.00 0.00 C ATOM 993 CD ARG A 62 -13.744 -2.127 16.316 1.00 0.00 C ATOM 994 NE ARG A 62 -12.877 -1.971 15.150 1.00 0.00 N ATOM 995 CZ ARG A 62 -13.207 -1.264 14.071 1.00 0.00 C ATOM 996 NH1 ARG A 62 -14.381 -0.647 14.006 1.00 0.00 N ATOM 997 NH2 ARG A 62 -12.360 -1.174 13.054 1.00 0.00 N ATOM 0 H ARG A 62 -9.249 -1.615 18.162 1.00 0.00 H new ATOM 0 HA ARG A 62 -11.451 -2.288 19.900 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -11.999 -0.901 18.050 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -11.104 -1.899 16.920 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -12.741 -3.750 17.290 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -13.648 -2.714 18.374 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -14.584 -2.773 16.060 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -14.160 -1.158 16.592 1.00 0.00 H new ATOM 0 HE ARG A 62 -11.966 -2.430 15.163 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -15.036 -0.713 14.785 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -14.628 -0.107 13.177 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -11.457 -1.646 13.099 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -12.612 -0.633 12.227 1.00 0.00 H new ATOM 1011 N TYR A 63 -9.757 -4.558 18.419 1.00 0.00 N ATOM 1012 CA TYR A 63 -9.600 -5.987 18.214 1.00 0.00 C ATOM 1013 C TYR A 63 -9.221 -6.641 19.517 1.00 0.00 C ATOM 1014 O TYR A 63 -9.779 -7.654 19.902 1.00 0.00 O ATOM 1015 CB TYR A 63 -8.530 -6.273 17.156 1.00 0.00 C ATOM 1016 CG TYR A 63 -9.082 -6.586 15.783 1.00 0.00 C ATOM 1017 CD1 TYR A 63 -10.257 -6.000 15.331 1.00 0.00 C ATOM 1018 CD2 TYR A 63 -8.421 -7.469 14.939 1.00 0.00 C ATOM 1019 CE1 TYR A 63 -10.759 -6.286 14.076 1.00 0.00 C ATOM 1020 CE2 TYR A 63 -8.915 -7.758 13.682 1.00 0.00 C ATOM 1021 CZ TYR A 63 -10.084 -7.165 13.254 1.00 0.00 C ATOM 1022 OH TYR A 63 -10.580 -7.452 12.004 1.00 0.00 O ATOM 0 H TYR A 63 -8.915 -4.008 18.248 1.00 0.00 H new ATOM 0 HA TYR A 63 -10.546 -6.395 17.859 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -7.869 -5.409 17.081 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -7.920 -7.113 17.490 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -10.787 -5.310 15.971 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -7.506 -7.937 15.271 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -11.675 -5.824 13.740 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -8.388 -8.446 13.037 1.00 0.00 H new ATOM 0 HH TYR A 63 -9.985 -8.087 11.554 1.00 0.00 H new ATOM 1032 N HIS A 64 -8.295 -6.012 20.206 1.00 0.00 N ATOM 1033 CA HIS A 64 -7.846 -6.474 21.489 1.00 0.00 C ATOM 1034 C HIS A 64 -8.925 -6.161 22.527 1.00 0.00 C ATOM 1035 O HIS A 64 -8.903 -6.649 23.644 1.00 0.00 O ATOM 1036 CB HIS A 64 -6.516 -5.797 21.810 1.00 0.00 C ATOM 1037 CG HIS A 64 -6.670 -4.509 22.521 1.00 0.00 C ATOM 1038 ND1 HIS A 64 -7.641 -3.619 22.184 1.00 0.00 N ATOM 1039 CD2 HIS A 64 -5.983 -3.956 23.540 1.00 0.00 C ATOM 1040 CE1 HIS A 64 -7.560 -2.564 22.952 1.00 0.00 C ATOM 1041 NE2 HIS A 64 -6.559 -2.736 23.797 1.00 0.00 N ATOM 0 H HIS A 64 -7.833 -5.161 19.885 1.00 0.00 H new ATOM 0 HA HIS A 64 -7.683 -7.552 21.494 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -5.912 -6.470 22.419 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -5.969 -5.629 20.882 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -8.329 -3.754 21.443 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.140 -4.390 24.057 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -8.203 -1.698 22.904 1.00 0.00 H new