USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 315 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 19 LYS NZ :NH3+ -119:sc= 0.749 (180deg=0) USER MOD Set 1.2: A 43 TYR OH : rot 149:sc= -0.156 USER MOD Set 2.1: A 18 TYR OH : rot 180:sc= -0.0347 USER MOD Set 2.2: A 47 HIS : no HD1:sc= -0.179 X(o=-0.21,f=-0.25) USER MOD Set 3.1: A 13 HIS : no HE2:sc= -0.926! C(o=-2.6!,f=-7.7!) USER MOD Set 3.2: A 17 ASN : amide:sc= -1.64! C(o=-2.6!,f=-6.7!) USER MOD Single : A 11 MET CE :methyl -158:sc= -0.167 (180deg=-2.34!) USER MOD Single : A 12 THR OG1 : rot -170:sc= -0.409 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 64:sc= 1.18 USER MOD Single : A 21 ASN : amide:sc= -0.06 X(o=-0.06,f=-0.47) USER MOD Single : A 24 ASN : amide:sc= -0.199 K(o=-0.2,f=-4.3!) USER MOD Single : A 29 GLN : amide:sc= -4.65! C(o=-4.7!,f=-11!) USER MOD Single : A 40 ASN : amide:sc= -3.53! C(o=-3.5!,f=-13!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0.00504 K(o=0.005,f=-2!) USER MOD Single : A 51 LYS NZ :NH3+ -162:sc= -0.0308 (180deg=-0.383) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 7 1.604 -11.237 -7.525 1.00 0.00 N ATOM 88 CA CYS A 7 0.251 -11.682 -7.849 1.00 0.00 C ATOM 89 C CYS A 7 0.294 -12.904 -8.771 1.00 0.00 C ATOM 90 O CYS A 7 -0.508 -13.825 -8.637 1.00 0.00 O ATOM 91 CB CYS A 7 -0.550 -10.544 -8.472 1.00 0.00 C ATOM 92 SG CYS A 7 -2.235 -10.607 -7.872 1.00 0.00 S ATOM 0 HA CYS A 7 -0.250 -11.978 -6.927 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.098 -9.585 -8.219 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.536 -10.627 -9.559 1.00 0.00 H new ATOM 97 N ARG A 8 1.226 -12.865 -9.715 1.00 0.00 N ATOM 98 CA ARG A 8 1.372 -13.929 -10.699 1.00 0.00 C ATOM 99 C ARG A 8 1.804 -15.205 -10.024 1.00 0.00 C ATOM 100 O ARG A 8 1.399 -16.298 -10.423 1.00 0.00 O ATOM 101 CB ARG A 8 2.350 -13.540 -11.801 1.00 0.00 C ATOM 102 CG ARG A 8 2.372 -14.649 -12.863 1.00 0.00 C ATOM 103 CD ARG A 8 3.338 -14.262 -13.974 1.00 0.00 C ATOM 104 NE ARG A 8 2.843 -13.090 -14.684 1.00 0.00 N ATOM 105 CZ ARG A 8 3.558 -12.524 -15.647 1.00 0.00 C ATOM 106 NH1 ARG A 8 3.100 -11.472 -16.267 1.00 0.00 N ATOM 107 NH2 ARG A 8 4.721 -13.017 -15.971 1.00 0.00 N ATOM 0 H ARG A 8 1.896 -12.103 -9.820 1.00 0.00 H new ATOM 0 HA ARG A 8 0.402 -14.092 -11.168 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.053 -12.593 -12.251 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.348 -13.396 -11.386 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.677 -15.594 -12.413 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.372 -14.798 -13.270 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.322 -14.053 -13.554 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.457 -15.094 -14.668 1.00 0.00 H new ATOM 0 HE ARG A 8 1.934 -12.699 -14.437 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.192 -11.084 -16.011 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.650 -11.037 -17.008 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.081 -13.838 -15.484 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.271 -12.582 -16.712 1.00 0.00 H new ATOM 121 N ALA A 9 2.670 -15.070 -9.033 1.00 0.00 N ATOM 122 CA ALA A 9 3.224 -16.210 -8.321 1.00 0.00 C ATOM 123 C ALA A 9 2.142 -17.031 -7.639 1.00 0.00 C ATOM 124 O ALA A 9 2.409 -18.141 -7.173 1.00 0.00 O ATOM 125 CB ALA A 9 4.193 -15.675 -7.267 1.00 0.00 C ATOM 0 H ALA A 9 3.009 -14.167 -8.700 1.00 0.00 H new ATOM 0 HA ALA A 9 3.728 -16.863 -9.034 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.626 -16.509 -6.715 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.988 -15.112 -7.756 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.657 -15.023 -6.578 1.00 0.00 H new ATOM 131 N ARG A 10 0.926 -16.486 -7.518 1.00 0.00 N ATOM 132 CA ARG A 10 -0.165 -17.169 -6.839 1.00 0.00 C ATOM 133 C ARG A 10 -1.139 -17.773 -7.842 1.00 0.00 C ATOM 134 O ARG A 10 -2.011 -18.553 -7.467 1.00 0.00 O ATOM 135 CB ARG A 10 -0.920 -16.153 -5.966 1.00 0.00 C ATOM 136 CG ARG A 10 0.083 -15.220 -5.287 1.00 0.00 C ATOM 137 CD ARG A 10 -0.627 -14.373 -4.230 1.00 0.00 C ATOM 138 NE ARG A 10 -1.563 -13.447 -4.856 1.00 0.00 N ATOM 139 CZ ARG A 10 -2.369 -12.683 -4.124 1.00 0.00 C ATOM 140 NH1 ARG A 10 -3.198 -11.862 -4.707 1.00 0.00 N ATOM 141 NH2 ARG A 10 -2.329 -12.754 -2.821 1.00 0.00 N ATOM 0 H ARG A 10 0.679 -15.568 -7.886 1.00 0.00 H new ATOM 0 HA ARG A 10 0.251 -17.971 -6.230 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.613 -15.576 -6.578 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.515 -16.673 -5.215 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.879 -15.803 -4.824 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.552 -14.574 -6.029 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.160 -15.022 -3.534 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.108 -13.817 -3.648 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.600 -13.384 -5.873 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.229 -11.806 -5.725 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.816 -11.276 -4.145 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.680 -13.395 -2.365 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.947 -12.168 -2.259 1.00 0.00 H new ATOM 155 N MET A 11 -1.003 -17.382 -9.116 1.00 0.00 N ATOM 156 CA MET A 11 -1.891 -17.867 -10.178 1.00 0.00 C ATOM 157 C MET A 11 -1.090 -18.522 -11.302 1.00 0.00 C ATOM 158 O MET A 11 0.086 -18.213 -11.498 1.00 0.00 O ATOM 159 CB MET A 11 -2.757 -16.725 -10.714 1.00 0.00 C ATOM 160 CG MET A 11 -1.900 -15.478 -10.961 1.00 0.00 C ATOM 161 SD MET A 11 -2.944 -14.001 -10.970 1.00 0.00 S ATOM 162 CE MET A 11 -4.255 -14.652 -12.031 1.00 0.00 C ATOM 0 H MET A 11 -0.286 -16.731 -9.435 1.00 0.00 H new ATOM 0 HA MET A 11 -2.550 -18.625 -9.755 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.241 -17.031 -11.641 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.549 -16.495 -10.001 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.139 -15.391 -10.186 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.377 -15.569 -11.913 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.798 -13.825 -12.488 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.816 -15.273 -12.812 1.00 0.00 H new ATOM 0 HE3 MET A 11 -4.943 -15.251 -11.434 1.00 0.00 H new ATOM 172 N THR A 12 -1.745 -19.372 -12.074 1.00 0.00 N ATOM 173 CA THR A 12 -1.087 -19.997 -13.212 1.00 0.00 C ATOM 174 C THR A 12 -0.904 -18.977 -14.342 1.00 0.00 C ATOM 175 O THR A 12 -1.586 -17.952 -14.384 1.00 0.00 O ATOM 176 CB THR A 12 -1.924 -21.164 -13.716 1.00 0.00 C ATOM 177 OG1 THR A 12 -3.195 -20.687 -14.138 1.00 0.00 O ATOM 178 CG2 THR A 12 -2.099 -22.173 -12.586 1.00 0.00 C ATOM 0 H THR A 12 -2.719 -19.644 -11.938 1.00 0.00 H new ATOM 0 HA THR A 12 -0.109 -20.360 -12.895 1.00 0.00 H new ATOM 0 HB THR A 12 -1.425 -21.643 -14.559 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.788 -21.447 -14.313 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.698 -23.013 -12.938 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.122 -22.533 -12.265 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.603 -21.695 -11.746 1.00 0.00 H new ATOM 186 N HIS A 13 0.018 -19.271 -15.262 1.00 0.00 N ATOM 187 CA HIS A 13 0.275 -18.377 -16.394 1.00 0.00 C ATOM 188 C HIS A 13 -0.947 -18.312 -17.298 1.00 0.00 C ATOM 189 O HIS A 13 -1.303 -17.232 -17.769 1.00 0.00 O ATOM 190 CB HIS A 13 1.494 -18.865 -17.186 1.00 0.00 C ATOM 191 CG HIS A 13 1.915 -17.804 -18.166 1.00 0.00 C ATOM 192 ND1 HIS A 13 2.322 -16.545 -17.756 1.00 0.00 N ATOM 193 CD2 HIS A 13 2.017 -17.805 -19.535 1.00 0.00 C ATOM 194 CE1 HIS A 13 2.648 -15.845 -18.857 1.00 0.00 C ATOM 195 NE2 HIS A 13 2.481 -16.566 -19.969 1.00 0.00 N ATOM 0 H HIS A 13 0.594 -20.113 -15.247 1.00 0.00 H new ATOM 0 HA HIS A 13 0.482 -17.377 -16.012 1.00 0.00 H new ATOM 0 HB2 HIS A 13 2.315 -19.093 -16.506 1.00 0.00 H new ATOM 0 HB3 HIS A 13 1.252 -19.787 -17.714 1.00 0.00 H new ATOM 0 HD1 HIS A 13 2.366 -16.210 -16.794 1.00 0.00 H new ATOM 0 HD2 HIS A 13 1.775 -18.639 -20.177 1.00 0.00 H new ATOM 0 HE1 HIS A 13 3.002 -14.825 -18.844 1.00 0.00 H new ATOM 203 N LYS A 14 -1.580 -19.445 -17.561 1.00 0.00 N ATOM 204 CA LYS A 14 -2.747 -19.458 -18.435 1.00 0.00 C ATOM 205 C LYS A 14 -3.847 -18.581 -17.852 1.00 0.00 C ATOM 206 O LYS A 14 -4.523 -17.854 -18.576 1.00 0.00 O ATOM 207 CB LYS A 14 -3.243 -20.893 -18.593 1.00 0.00 C ATOM 208 CG LYS A 14 -3.780 -21.385 -17.240 1.00 0.00 C ATOM 209 CD LYS A 14 -3.985 -22.911 -17.259 1.00 0.00 C ATOM 210 CE LYS A 14 -2.673 -23.629 -16.910 1.00 0.00 C ATOM 211 NZ LYS A 14 -2.918 -25.100 -16.852 1.00 0.00 N ATOM 0 H LYS A 14 -1.312 -20.356 -17.189 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.472 -19.063 -19.413 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.027 -20.940 -19.349 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.432 -21.537 -18.934 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.082 -21.117 -16.447 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.724 -20.889 -17.016 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.761 -23.190 -16.546 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.329 -23.226 -18.244 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.912 -23.404 -17.657 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.294 -23.273 -15.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.032 -25.590 -16.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.632 -25.305 -16.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.261 -25.431 -17.776 1.00 0.00 H new ATOM 225 N GLU A 15 -4.033 -18.665 -16.547 1.00 0.00 N ATOM 226 CA GLU A 15 -5.074 -17.885 -15.895 1.00 0.00 C ATOM 227 C GLU A 15 -4.728 -16.407 -15.924 1.00 0.00 C ATOM 228 O GLU A 15 -5.566 -15.566 -16.249 1.00 0.00 O ATOM 229 CB GLU A 15 -5.232 -18.350 -14.449 1.00 0.00 C ATOM 230 CG GLU A 15 -6.421 -17.635 -13.811 1.00 0.00 C ATOM 231 CD GLU A 15 -6.644 -18.154 -12.396 1.00 0.00 C ATOM 232 OE1 GLU A 15 -7.381 -17.518 -11.662 1.00 0.00 O ATOM 233 OE2 GLU A 15 -6.071 -19.180 -12.065 1.00 0.00 O ATOM 0 H GLU A 15 -3.485 -19.257 -15.923 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.012 -18.033 -16.431 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.383 -19.429 -14.417 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.323 -18.139 -13.886 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.240 -16.560 -13.789 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.317 -17.795 -14.411 1.00 0.00 H new ATOM 240 N PHE A 16 -3.486 -16.104 -15.588 1.00 0.00 N ATOM 241 CA PHE A 16 -3.029 -14.722 -15.579 1.00 0.00 C ATOM 242 C PHE A 16 -3.157 -14.089 -16.950 1.00 0.00 C ATOM 243 O PHE A 16 -3.664 -12.971 -17.064 1.00 0.00 O ATOM 244 CB PHE A 16 -1.569 -14.643 -15.136 1.00 0.00 C ATOM 245 CG PHE A 16 -1.134 -13.191 -15.094 1.00 0.00 C ATOM 246 CD1 PHE A 16 -1.501 -12.378 -14.013 1.00 0.00 C ATOM 247 CD2 PHE A 16 -0.360 -12.658 -16.134 1.00 0.00 C ATOM 248 CE1 PHE A 16 -1.095 -11.038 -13.971 1.00 0.00 C ATOM 249 CE2 PHE A 16 0.044 -11.317 -16.092 1.00 0.00 C ATOM 250 CZ PHE A 16 -0.323 -10.508 -15.010 1.00 0.00 C ATOM 0 H PHE A 16 -2.780 -16.789 -15.320 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.660 -14.178 -14.876 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.451 -15.098 -14.153 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.937 -15.204 -15.825 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -2.098 -12.786 -13.211 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.075 -13.282 -16.968 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -1.378 -10.414 -13.136 1.00 0.00 H new ATOM 0 HE2 PHE A 16 0.639 -10.907 -16.895 1.00 0.00 H new ATOM 0 HZ PHE A 16 -0.010 -9.475 -14.978 1.00 0.00 H new ATOM 260 N ASN A 17 -2.752 -14.795 -17.999 1.00 0.00 N ATOM 261 CA ASN A 17 -2.880 -14.285 -19.351 1.00 0.00 C ATOM 262 C ASN A 17 -4.347 -14.081 -19.712 1.00 0.00 C ATOM 263 O ASN A 17 -4.694 -13.097 -20.365 1.00 0.00 O ATOM 264 CB ASN A 17 -2.232 -15.255 -20.336 1.00 0.00 C ATOM 265 CG ASN A 17 -0.720 -15.224 -20.170 1.00 0.00 C ATOM 266 OD1 ASN A 17 -0.180 -14.293 -19.575 1.00 0.00 O ATOM 267 ND2 ASN A 17 -0.002 -16.196 -20.658 1.00 0.00 N ATOM 0 H ASN A 17 -2.332 -15.723 -17.935 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.372 -13.322 -19.407 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.605 -16.265 -20.165 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.501 -14.984 -21.357 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.012 -16.187 -20.547 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.454 -16.966 -21.151 1.00 0.00 H new ATOM 274 N TYR A 18 -5.207 -15.024 -19.326 1.00 0.00 N ATOM 275 CA TYR A 18 -6.624 -14.952 -19.653 1.00 0.00 C ATOM 276 C TYR A 18 -7.277 -13.715 -19.071 1.00 0.00 C ATOM 277 O TYR A 18 -7.931 -12.937 -19.764 1.00 0.00 O ATOM 278 CB TYR A 18 -7.333 -16.217 -19.143 1.00 0.00 C ATOM 279 CG TYR A 18 -8.829 -16.071 -19.328 1.00 0.00 C ATOM 280 CD1 TYR A 18 -9.591 -15.420 -18.354 1.00 0.00 C ATOM 281 CD2 TYR A 18 -9.448 -16.580 -20.476 1.00 0.00 C ATOM 282 CE1 TYR A 18 -10.971 -15.273 -18.524 1.00 0.00 C ATOM 283 CE2 TYR A 18 -10.831 -16.435 -20.646 1.00 0.00 C ATOM 284 CZ TYR A 18 -11.591 -15.780 -19.669 1.00 0.00 C ATOM 285 OH TYR A 18 -12.953 -15.633 -19.838 1.00 0.00 O ATOM 0 H TYR A 18 -4.942 -15.847 -18.785 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.717 -14.888 -20.737 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -6.973 -17.091 -19.685 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -7.101 -16.377 -18.090 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -9.113 -15.030 -17.468 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -8.860 -17.084 -21.229 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -11.557 -14.768 -17.771 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -11.311 -16.828 -21.530 1.00 0.00 H new ATOM 0 HH TYR A 18 -13.223 -16.041 -20.687 1.00 0.00 H new ATOM 295 N LYS A 19 -7.093 -13.562 -17.771 1.00 0.00 N ATOM 296 CA LYS A 19 -7.662 -12.453 -17.043 1.00 0.00 C ATOM 297 C LYS A 19 -7.093 -11.134 -17.536 1.00 0.00 C ATOM 298 O LYS A 19 -7.795 -10.128 -17.631 1.00 0.00 O ATOM 299 CB LYS A 19 -7.383 -12.598 -15.544 1.00 0.00 C ATOM 300 CG LYS A 19 -7.909 -13.939 -15.005 1.00 0.00 C ATOM 301 CD LYS A 19 -9.428 -13.881 -14.807 1.00 0.00 C ATOM 302 CE LYS A 19 -9.925 -15.220 -14.264 1.00 0.00 C ATOM 303 NZ LYS A 19 -11.401 -15.153 -14.083 1.00 0.00 N ATOM 0 H LYS A 19 -6.546 -14.203 -17.197 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.739 -12.459 -17.213 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.311 -12.526 -15.363 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.853 -11.777 -15.003 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.658 -14.740 -15.700 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.422 -14.173 -14.058 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.684 -13.079 -14.115 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.920 -13.655 -15.753 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.666 -16.025 -14.952 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.439 -15.445 -13.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.635 -15.302 -13.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.746 -14.219 -14.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.855 -15.891 -14.658 1.00 0.00 H new ATOM 317 N SER A 20 -5.797 -11.145 -17.827 1.00 0.00 N ATOM 318 CA SER A 20 -5.138 -9.940 -18.289 1.00 0.00 C ATOM 319 C SER A 20 -5.781 -9.401 -19.564 1.00 0.00 C ATOM 320 O SER A 20 -6.032 -8.206 -19.712 1.00 0.00 O ATOM 321 CB SER A 20 -3.643 -10.176 -18.500 1.00 0.00 C ATOM 322 OG SER A 20 -3.044 -10.552 -17.268 1.00 0.00 O ATOM 0 H SER A 20 -5.194 -11.964 -17.751 1.00 0.00 H new ATOM 0 HA SER A 20 -5.260 -9.187 -17.510 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.489 -10.957 -19.245 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.172 -9.271 -18.884 1.00 0.00 H new ATOM 0 HG SER A 20 -3.419 -11.407 -16.969 1.00 0.00 H new ATOM 328 N ASN A 21 -6.095 -10.351 -20.446 1.00 0.00 N ATOM 329 CA ASN A 21 -6.773 -10.046 -21.702 1.00 0.00 C ATOM 330 C ASN A 21 -8.159 -9.467 -21.438 1.00 0.00 C ATOM 331 O ASN A 21 -8.609 -8.567 -22.150 1.00 0.00 O ATOM 332 CB ASN A 21 -6.899 -11.304 -22.568 1.00 0.00 C ATOM 333 CG ASN A 21 -7.639 -10.962 -23.862 1.00 0.00 C ATOM 334 OD1 ASN A 21 -8.870 -10.973 -23.895 1.00 0.00 O ATOM 335 ND2 ASN A 21 -6.960 -10.656 -24.935 1.00 0.00 N ATOM 0 H ASN A 21 -5.889 -11.341 -20.311 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.175 -9.307 -22.235 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.910 -11.701 -22.797 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.437 -12.080 -22.024 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.449 -10.426 -25.800 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.940 -10.647 -24.908 1.00 0.00 H new ATOM 342 N VAL A 22 -8.837 -9.975 -20.405 1.00 0.00 N ATOM 343 CA VAL A 22 -10.172 -9.496 -20.048 1.00 0.00 C ATOM 344 C VAL A 22 -10.114 -8.039 -19.609 1.00 0.00 C ATOM 345 O VAL A 22 -10.900 -7.210 -20.068 1.00 0.00 O ATOM 346 CB VAL A 22 -10.744 -10.349 -18.916 1.00 0.00 C ATOM 347 CG1 VAL A 22 -12.093 -9.777 -18.479 1.00 0.00 C ATOM 348 CG2 VAL A 22 -10.937 -11.783 -19.416 1.00 0.00 C ATOM 0 H VAL A 22 -8.482 -10.718 -19.802 1.00 0.00 H new ATOM 0 HA VAL A 22 -10.816 -9.575 -20.924 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.057 -10.344 -18.070 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -12.502 -10.385 -17.672 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.958 -8.753 -18.130 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -12.782 -9.785 -19.323 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -11.345 -12.397 -18.613 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -11.627 -11.784 -20.260 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.977 -12.191 -19.732 1.00 0.00 H new ATOM 358 N CYS A 23 -9.165 -7.732 -18.721 1.00 0.00 N ATOM 359 CA CYS A 23 -8.998 -6.365 -18.232 1.00 0.00 C ATOM 360 C CYS A 23 -8.524 -5.472 -19.364 1.00 0.00 C ATOM 361 O CYS A 23 -8.979 -4.331 -19.467 1.00 0.00 O ATOM 362 CB CYS A 23 -7.971 -6.305 -17.098 1.00 0.00 C ATOM 363 SG CYS A 23 -8.675 -6.936 -15.550 1.00 0.00 S ATOM 0 H CYS A 23 -8.507 -8.406 -18.330 1.00 0.00 H new ATOM 0 HA CYS A 23 -9.962 -6.023 -17.855 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.092 -6.891 -17.367 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -7.638 -5.277 -16.958 1.00 0.00 H new ATOM 368 N ASN A 24 -7.633 -5.935 -20.215 1.00 0.00 N ATOM 369 CA ASN A 24 -7.152 -5.115 -21.298 1.00 0.00 C ATOM 370 C ASN A 24 -8.283 -4.796 -22.254 1.00 0.00 C ATOM 371 O ASN A 24 -8.259 -3.747 -22.896 1.00 0.00 O ATOM 372 CB ASN A 24 -6.028 -5.826 -22.033 1.00 0.00 C ATOM 373 CG ASN A 24 -4.794 -5.898 -21.146 1.00 0.00 C ATOM 374 OD1 ASN A 24 -4.670 -5.135 -20.187 1.00 0.00 O ATOM 375 ND2 ASN A 24 -3.874 -6.780 -21.406 1.00 0.00 N ATOM 0 H ASN A 24 -7.231 -6.871 -20.175 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.767 -4.181 -20.888 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.344 -6.831 -22.314 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.793 -5.296 -22.956 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.045 -6.842 -20.815 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.981 -7.410 -22.201 1.00 0.00 H new ATOM 382 N GLY A 25 -9.291 -5.676 -22.364 1.00 0.00 N ATOM 383 CA GLY A 25 -10.400 -5.404 -23.266 1.00 0.00 C ATOM 384 C GLY A 25 -11.441 -4.539 -22.597 1.00 0.00 C ATOM 385 O GLY A 25 -12.528 -4.335 -23.144 1.00 0.00 O ATOM 0 H GLY A 25 -9.354 -6.556 -21.852 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.031 -4.907 -24.163 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.853 -6.343 -23.585 1.00 0.00 H new ATOM 389 N CYS A 26 -11.162 -4.103 -21.364 1.00 0.00 N ATOM 390 CA CYS A 26 -12.144 -3.346 -20.601 1.00 0.00 C ATOM 391 C CYS A 26 -12.202 -1.897 -21.003 1.00 0.00 C ATOM 392 O CYS A 26 -13.270 -1.286 -20.909 1.00 0.00 O ATOM 393 CB CYS A 26 -11.895 -3.424 -19.095 1.00 0.00 C ATOM 394 SG CYS A 26 -13.307 -2.612 -18.281 1.00 0.00 S ATOM 0 H CYS A 26 -10.276 -4.261 -20.884 1.00 0.00 H new ATOM 0 HA CYS A 26 -13.100 -3.815 -20.833 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.807 -4.461 -18.772 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.961 -2.928 -18.832 1.00 0.00 H new ATOM 399 N GLY A 27 -11.134 -1.320 -21.540 1.00 0.00 N ATOM 400 CA GLY A 27 -11.165 0.062 -22.006 1.00 0.00 C ATOM 401 C GLY A 27 -10.106 0.910 -21.299 1.00 0.00 C ATOM 402 O GLY A 27 -8.920 0.584 -21.345 1.00 0.00 O ATOM 0 H GLY A 27 -10.236 -1.787 -21.664 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.997 0.089 -23.083 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.153 0.486 -21.827 1.00 0.00 H new ATOM 406 N ASP A 28 -10.530 1.990 -20.636 1.00 0.00 N ATOM 407 CA ASP A 28 -9.590 2.867 -19.914 1.00 0.00 C ATOM 408 C ASP A 28 -9.563 2.473 -18.432 1.00 0.00 C ATOM 409 O ASP A 28 -9.010 3.199 -17.602 1.00 0.00 O ATOM 410 CB ASP A 28 -10.039 4.314 -20.079 1.00 0.00 C ATOM 411 CG ASP A 28 -11.483 4.452 -19.603 1.00 0.00 C ATOM 412 OD1 ASP A 28 -12.076 3.435 -19.271 1.00 0.00 O ATOM 413 OD2 ASP A 28 -11.978 5.566 -19.580 1.00 0.00 O ATOM 0 H ASP A 28 -11.506 2.280 -20.581 1.00 0.00 H new ATOM 0 HA ASP A 28 -8.584 2.759 -20.319 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -9.390 4.976 -19.505 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.958 4.615 -21.123 1.00 0.00 H new ATOM 418 N GLN A 29 -10.136 1.326 -18.106 1.00 0.00 N ATOM 419 CA GLN A 29 -10.137 0.851 -16.719 1.00 0.00 C ATOM 420 C GLN A 29 -9.070 -0.203 -16.531 1.00 0.00 C ATOM 421 O GLN A 29 -9.030 -0.884 -15.506 1.00 0.00 O ATOM 422 CB GLN A 29 -11.504 0.289 -16.337 1.00 0.00 C ATOM 423 CG GLN A 29 -12.603 1.301 -16.683 1.00 0.00 C ATOM 424 CD GLN A 29 -12.957 1.201 -18.161 1.00 0.00 C ATOM 425 OE1 GLN A 29 -12.348 0.418 -18.893 1.00 0.00 O ATOM 426 NE2 GLN A 29 -13.910 1.946 -18.649 1.00 0.00 N ATOM 0 H GLN A 29 -10.603 0.708 -18.769 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.921 1.697 -16.067 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -11.682 -0.648 -16.865 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.529 0.063 -15.271 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -13.488 1.111 -16.075 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.266 2.311 -16.449 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -14.413 2.593 -18.042 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -14.152 1.881 -19.638 1.00 0.00 H new ATOM 435 N VAL A 30 -8.222 -0.361 -17.545 1.00 0.00 N ATOM 436 CA VAL A 30 -7.184 -1.364 -17.490 1.00 0.00 C ATOM 437 C VAL A 30 -6.502 -1.379 -16.145 1.00 0.00 C ATOM 438 O VAL A 30 -6.337 -2.437 -15.539 1.00 0.00 O ATOM 439 CB VAL A 30 -6.120 -1.110 -18.559 1.00 0.00 C ATOM 440 CG1 VAL A 30 -5.258 -2.361 -18.752 1.00 0.00 C ATOM 441 CG2 VAL A 30 -6.798 -0.737 -19.866 1.00 0.00 C ATOM 0 H VAL A 30 -8.240 0.191 -18.403 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.669 -2.324 -17.665 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.476 -0.290 -18.239 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.504 -2.169 -19.515 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.767 -2.613 -17.812 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.889 -3.193 -19.066 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.042 -0.555 -20.629 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.447 -1.553 -20.185 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.393 0.165 -19.723 1.00 0.00 H new ATOM 451 N ALA A 31 -6.046 -0.212 -15.671 1.00 0.00 N ATOM 452 CA ALA A 31 -5.339 -0.153 -14.417 1.00 0.00 C ATOM 453 C ALA A 31 -6.227 -0.499 -13.234 1.00 0.00 C ATOM 454 O ALA A 31 -5.811 -1.205 -12.313 1.00 0.00 O ATOM 455 CB ALA A 31 -4.617 1.187 -14.219 1.00 0.00 C ATOM 0 H ALA A 31 -6.160 0.686 -16.142 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.569 -0.923 -14.465 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.099 1.183 -13.260 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.894 1.333 -15.021 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.345 1.998 -14.235 1.00 0.00 H new ATOM 461 N ALA A 32 -7.476 -0.013 -13.258 1.00 0.00 N ATOM 462 CA ALA A 32 -8.421 -0.289 -12.186 1.00 0.00 C ATOM 463 C ALA A 32 -8.735 -1.781 -12.145 1.00 0.00 C ATOM 464 O ALA A 32 -8.839 -2.396 -11.085 1.00 0.00 O ATOM 465 CB ALA A 32 -9.721 0.478 -12.464 1.00 0.00 C ATOM 0 H ALA A 32 -7.847 0.570 -14.008 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.990 0.020 -11.234 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -10.438 0.280 -11.667 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -9.511 1.547 -12.505 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -10.138 0.153 -13.417 1.00 0.00 H new ATOM 471 N CYS A 33 -8.887 -2.319 -13.346 1.00 0.00 N ATOM 472 CA CYS A 33 -9.200 -3.725 -13.503 1.00 0.00 C ATOM 473 C CYS A 33 -8.040 -4.589 -13.042 1.00 0.00 C ATOM 474 O CYS A 33 -8.224 -5.681 -12.496 1.00 0.00 O ATOM 475 CB CYS A 33 -9.546 -4.042 -14.959 1.00 0.00 C ATOM 476 SG CYS A 33 -10.220 -5.716 -15.106 1.00 0.00 S ATOM 0 H CYS A 33 -8.798 -1.803 -14.221 1.00 0.00 H new ATOM 0 HA CYS A 33 -10.068 -3.948 -12.882 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.271 -3.319 -15.332 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -8.654 -3.948 -15.579 1.00 0.00 H new ATOM 481 N GLU A 34 -6.824 -4.080 -13.274 1.00 0.00 N ATOM 482 CA GLU A 34 -5.606 -4.783 -12.910 1.00 0.00 C ATOM 483 C GLU A 34 -5.279 -4.592 -11.440 1.00 0.00 C ATOM 484 O GLU A 34 -4.405 -5.284 -10.899 1.00 0.00 O ATOM 485 CB GLU A 34 -4.433 -4.266 -13.762 1.00 0.00 C ATOM 486 CG GLU A 34 -4.442 -4.923 -15.149 1.00 0.00 C ATOM 487 CD GLU A 34 -3.573 -4.139 -16.116 1.00 0.00 C ATOM 488 OE1 GLU A 34 -2.937 -3.194 -15.680 1.00 0.00 O ATOM 489 OE2 GLU A 34 -3.550 -4.501 -17.278 1.00 0.00 O ATOM 0 H GLU A 34 -6.666 -3.175 -13.717 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.762 -5.846 -13.095 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.502 -3.183 -13.866 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -3.490 -4.479 -13.259 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.079 -5.948 -15.074 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.463 -4.973 -15.527 1.00 0.00 H new ATOM 496 N ALA A 35 -5.889 -3.597 -10.789 1.00 0.00 N ATOM 497 CA ALA A 35 -5.607 -3.242 -9.406 1.00 0.00 C ATOM 498 C ALA A 35 -5.582 -4.418 -8.468 1.00 0.00 C ATOM 499 O ALA A 35 -4.593 -4.639 -7.770 1.00 0.00 O ATOM 500 CB ALA A 35 -6.721 -2.341 -8.898 1.00 0.00 C ATOM 0 H ALA A 35 -6.603 -3.010 -11.220 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.623 -2.774 -9.414 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.523 -2.067 -7.862 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -6.768 -1.440 -9.509 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.672 -2.870 -8.958 1.00 0.00 H new ATOM 506 N GLU A 36 -6.694 -5.131 -8.426 1.00 0.00 N ATOM 507 CA GLU A 36 -6.798 -6.252 -7.512 1.00 0.00 C ATOM 508 C GLU A 36 -6.620 -7.588 -8.203 1.00 0.00 C ATOM 509 O GLU A 36 -7.352 -8.529 -7.926 1.00 0.00 O ATOM 510 CB GLU A 36 -8.135 -6.212 -6.776 1.00 0.00 C ATOM 511 CG GLU A 36 -8.207 -4.945 -5.921 1.00 0.00 C ATOM 512 CD GLU A 36 -9.509 -4.914 -5.126 1.00 0.00 C ATOM 513 OE1 GLU A 36 -10.255 -5.876 -5.210 1.00 0.00 O ATOM 514 OE2 GLU A 36 -9.742 -3.931 -4.447 1.00 0.00 O ATOM 0 H GLU A 36 -7.519 -4.959 -9.000 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.983 -6.154 -6.795 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.957 -6.228 -7.492 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.243 -7.095 -6.147 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.357 -4.909 -5.240 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.142 -4.064 -6.559 1.00 0.00 H new ATOM 521 N CYS A 37 -5.664 -7.667 -9.132 1.00 0.00 N ATOM 522 CA CYS A 37 -5.456 -8.904 -9.873 1.00 0.00 C ATOM 523 C CYS A 37 -6.768 -9.344 -10.505 1.00 0.00 C ATOM 524 O CYS A 37 -7.096 -10.534 -10.538 1.00 0.00 O ATOM 525 CB CYS A 37 -4.894 -10.006 -8.953 1.00 0.00 C ATOM 526 SG CYS A 37 -3.315 -10.596 -9.564 1.00 0.00 S ATOM 0 H CYS A 37 -5.036 -6.904 -9.382 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.724 -8.727 -10.661 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.776 -9.617 -7.942 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.600 -10.834 -8.896 1.00 0.00 H new ATOM 531 N PHE A 38 -7.500 -8.398 -11.065 1.00 0.00 N ATOM 532 CA PHE A 38 -8.740 -8.700 -11.738 1.00 0.00 C ATOM 533 C PHE A 38 -9.816 -9.081 -10.743 1.00 0.00 C ATOM 534 O PHE A 38 -10.903 -9.506 -11.132 1.00 0.00 O ATOM 535 CB PHE A 38 -8.531 -9.798 -12.813 1.00 0.00 C ATOM 536 CG PHE A 38 -7.078 -9.826 -13.247 1.00 0.00 C ATOM 537 CD1 PHE A 38 -6.340 -11.027 -13.227 1.00 0.00 C ATOM 538 CD2 PHE A 38 -6.468 -8.651 -13.655 1.00 0.00 C ATOM 539 CE1 PHE A 38 -5.000 -11.029 -13.637 1.00 0.00 C ATOM 540 CE2 PHE A 38 -5.136 -8.662 -14.057 1.00 0.00 C ATOM 541 CZ PHE A 38 -4.402 -9.843 -14.049 1.00 0.00 C ATOM 0 H PHE A 38 -7.251 -7.409 -11.064 1.00 0.00 H new ATOM 0 HA PHE A 38 -9.080 -7.802 -12.253 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -8.819 -10.770 -12.413 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -9.173 -9.604 -13.673 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -6.806 -11.943 -12.896 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -7.026 -7.727 -13.661 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.434 -11.949 -13.633 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -4.667 -7.744 -14.379 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.368 -9.839 -14.362 1.00 0.00 H new ATOM 551 N ARG A 39 -9.530 -8.907 -9.445 1.00 0.00 N ATOM 552 CA ARG A 39 -10.486 -9.203 -8.386 1.00 0.00 C ATOM 553 C ARG A 39 -11.169 -7.901 -7.957 1.00 0.00 C ATOM 554 O ARG A 39 -10.863 -7.320 -6.924 1.00 0.00 O ATOM 555 CB ARG A 39 -9.765 -9.850 -7.203 1.00 0.00 C ATOM 556 CG ARG A 39 -10.784 -10.479 -6.263 1.00 0.00 C ATOM 557 CD ARG A 39 -10.058 -11.110 -5.076 1.00 0.00 C ATOM 558 NE ARG A 39 -11.001 -11.866 -4.267 1.00 0.00 N ATOM 559 CZ ARG A 39 -10.707 -12.226 -3.025 1.00 0.00 C ATOM 560 NH1 ARG A 39 -11.571 -12.907 -2.323 1.00 0.00 N ATOM 561 NH2 ARG A 39 -9.556 -11.899 -2.505 1.00 0.00 N ATOM 0 H ARG A 39 -8.632 -8.559 -9.108 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.241 -9.901 -8.748 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -9.068 -10.609 -7.560 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -9.177 -9.103 -6.670 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -11.487 -9.723 -5.913 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -11.365 -11.235 -6.792 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.262 -11.765 -5.431 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -9.587 -10.335 -4.472 1.00 0.00 H new ATOM 0 HE ARG A 39 -11.905 -12.124 -4.662 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -12.471 -13.162 -2.730 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -11.346 -13.185 -1.368 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -8.881 -11.366 -3.054 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -9.331 -12.176 -1.550 1.00 0.00 H new ATOM 575 N ASN A 40 -12.103 -7.468 -8.794 1.00 0.00 N ATOM 576 CA ASN A 40 -12.822 -6.225 -8.515 1.00 0.00 C ATOM 577 C ASN A 40 -14.126 -6.194 -9.281 1.00 0.00 C ATOM 578 O ASN A 40 -14.392 -7.036 -10.158 1.00 0.00 O ATOM 579 CB ASN A 40 -11.927 -5.038 -8.877 1.00 0.00 C ATOM 580 CG ASN A 40 -11.412 -5.177 -10.301 1.00 0.00 C ATOM 581 OD1 ASN A 40 -12.156 -5.555 -11.198 1.00 0.00 O ATOM 582 ND2 ASN A 40 -10.167 -4.892 -10.554 1.00 0.00 N ATOM 0 H ASN A 40 -12.378 -7.944 -9.653 1.00 0.00 H new ATOM 0 HA ASN A 40 -13.066 -6.164 -7.454 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -12.487 -4.108 -8.775 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -11.088 -4.983 -8.184 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -9.806 -4.983 -11.504 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -9.553 -4.578 -9.803 1.00 0.00 H new ATOM 589 N ASP A 41 -14.980 -5.231 -8.915 1.00 0.00 N ATOM 590 CA ASP A 41 -16.275 -5.147 -9.539 1.00 0.00 C ATOM 591 C ASP A 41 -16.102 -4.693 -10.986 1.00 0.00 C ATOM 592 O ASP A 41 -16.910 -5.049 -11.842 1.00 0.00 O ATOM 593 CB ASP A 41 -17.187 -4.170 -8.778 1.00 0.00 C ATOM 594 CG ASP A 41 -17.397 -4.647 -7.346 1.00 0.00 C ATOM 595 OD1 ASP A 41 -17.213 -5.828 -7.101 1.00 0.00 O ATOM 596 OD2 ASP A 41 -17.733 -3.821 -6.512 1.00 0.00 O ATOM 0 H ASP A 41 -14.791 -4.522 -8.206 1.00 0.00 H new ATOM 0 HA ASP A 41 -16.747 -6.129 -9.517 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -16.743 -3.175 -8.775 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -18.148 -4.089 -9.286 1.00 0.00 H new ATOM 601 N VAL A 42 -15.068 -3.942 -11.318 1.00 0.00 N ATOM 602 CA VAL A 42 -14.847 -3.547 -12.691 1.00 0.00 C ATOM 603 C VAL A 42 -14.552 -4.779 -13.555 1.00 0.00 C ATOM 604 O VAL A 42 -15.061 -4.909 -14.671 1.00 0.00 O ATOM 605 CB VAL A 42 -13.692 -2.547 -12.772 1.00 0.00 C ATOM 606 CG1 VAL A 42 -13.221 -2.405 -14.214 1.00 0.00 C ATOM 607 CG2 VAL A 42 -14.141 -1.186 -12.251 1.00 0.00 C ATOM 0 H VAL A 42 -14.373 -3.596 -10.657 1.00 0.00 H new ATOM 0 HA VAL A 42 -15.749 -3.067 -13.070 1.00 0.00 H new ATOM 0 HB VAL A 42 -12.870 -2.916 -12.159 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -12.399 -1.691 -14.260 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -12.882 -3.373 -14.583 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -14.045 -2.049 -14.833 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -13.312 -0.481 -12.313 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -14.973 -0.822 -12.854 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -14.460 -1.281 -11.213 1.00 0.00 H new ATOM 617 N TYR A 43 -13.723 -5.679 -13.031 1.00 0.00 N ATOM 618 CA TYR A 43 -13.359 -6.901 -13.739 1.00 0.00 C ATOM 619 C TYR A 43 -14.609 -7.656 -14.123 1.00 0.00 C ATOM 620 O TYR A 43 -14.769 -8.057 -15.271 1.00 0.00 O ATOM 621 CB TYR A 43 -12.500 -7.796 -12.822 1.00 0.00 C ATOM 622 CG TYR A 43 -12.374 -9.187 -13.416 1.00 0.00 C ATOM 623 CD1 TYR A 43 -13.087 -10.261 -12.856 1.00 0.00 C ATOM 624 CD2 TYR A 43 -11.565 -9.397 -14.532 1.00 0.00 C ATOM 625 CE1 TYR A 43 -12.984 -11.540 -13.419 1.00 0.00 C ATOM 626 CE2 TYR A 43 -11.460 -10.676 -15.091 1.00 0.00 C ATOM 627 CZ TYR A 43 -12.170 -11.747 -14.536 1.00 0.00 C ATOM 628 OH TYR A 43 -12.072 -13.004 -15.095 1.00 0.00 O ATOM 0 H TYR A 43 -13.289 -5.583 -12.113 1.00 0.00 H new ATOM 0 HA TYR A 43 -12.795 -6.638 -14.634 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -11.511 -7.356 -12.695 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -12.952 -7.855 -11.832 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -13.714 -10.100 -11.992 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -11.019 -8.572 -14.965 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -13.533 -12.365 -12.990 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -10.829 -10.837 -15.953 1.00 0.00 H new ATOM 0 HH TYR A 43 -11.917 -12.922 -16.059 1.00 0.00 H new ATOM 638 N THR A 44 -15.477 -7.874 -13.159 1.00 0.00 N ATOM 639 CA THR A 44 -16.691 -8.624 -13.437 1.00 0.00 C ATOM 640 C THR A 44 -17.504 -7.969 -14.548 1.00 0.00 C ATOM 641 O THR A 44 -17.882 -8.610 -15.516 1.00 0.00 O ATOM 642 CB THR A 44 -17.553 -8.815 -12.192 1.00 0.00 C ATOM 643 OG1 THR A 44 -18.879 -9.109 -12.576 1.00 0.00 O ATOM 644 CG2 THR A 44 -17.570 -7.582 -11.349 1.00 0.00 C ATOM 0 H THR A 44 -15.373 -7.553 -12.196 1.00 0.00 H new ATOM 0 HA THR A 44 -16.374 -9.612 -13.772 1.00 0.00 H new ATOM 0 HB THR A 44 -17.127 -9.635 -11.614 1.00 0.00 H new ATOM 0 HG1 THR A 44 -19.431 -9.233 -11.776 1.00 0.00 H new ATOM 0 HG21 THR A 44 -18.192 -7.751 -10.470 1.00 0.00 H new ATOM 0 HG22 THR A 44 -16.554 -7.343 -11.034 1.00 0.00 H new ATOM 0 HG23 THR A 44 -17.976 -6.752 -11.927 1.00 0.00 H new ATOM 652 N ALA A 45 -17.714 -6.661 -14.409 1.00 0.00 N ATOM 653 CA ALA A 45 -18.435 -5.797 -15.361 1.00 0.00 C ATOM 654 C ALA A 45 -17.806 -5.913 -16.747 1.00 0.00 C ATOM 655 O ALA A 45 -18.500 -6.075 -17.749 1.00 0.00 O ATOM 656 CB ALA A 45 -18.250 -4.373 -14.798 1.00 0.00 C ATOM 0 H ALA A 45 -17.374 -6.146 -13.597 1.00 0.00 H new ATOM 0 HA ALA A 45 -19.486 -6.066 -15.467 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -18.756 -3.657 -15.445 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -18.675 -4.320 -13.796 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -17.187 -4.134 -14.754 1.00 0.00 H new ATOM 662 N CYS A 46 -16.473 -5.848 -16.781 1.00 0.00 N ATOM 663 CA CYS A 46 -15.755 -5.965 -18.047 1.00 0.00 C ATOM 664 C CYS A 46 -15.889 -7.386 -18.592 1.00 0.00 C ATOM 665 O CYS A 46 -16.117 -7.599 -19.787 1.00 0.00 O ATOM 666 CB CYS A 46 -14.275 -5.537 -17.885 1.00 0.00 C ATOM 667 SG CYS A 46 -14.214 -3.935 -17.044 1.00 0.00 S ATOM 0 H CYS A 46 -15.880 -5.717 -15.961 1.00 0.00 H new ATOM 0 HA CYS A 46 -16.200 -5.286 -18.775 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -13.727 -6.285 -17.311 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -13.794 -5.469 -18.861 1.00 0.00 H new ATOM 672 N HIS A 47 -15.742 -8.360 -17.697 1.00 0.00 N ATOM 673 CA HIS A 47 -15.830 -9.759 -18.090 1.00 0.00 C ATOM 674 C HIS A 47 -17.239 -10.106 -18.541 1.00 0.00 C ATOM 675 O HIS A 47 -17.423 -10.803 -19.539 1.00 0.00 O ATOM 676 CB HIS A 47 -15.422 -10.654 -16.917 1.00 0.00 C ATOM 677 CG HIS A 47 -15.337 -12.080 -17.381 1.00 0.00 C ATOM 678 ND1 HIS A 47 -15.140 -12.413 -18.712 1.00 0.00 N ATOM 679 CD2 HIS A 47 -15.419 -13.272 -16.705 1.00 0.00 C ATOM 680 CE1 HIS A 47 -15.110 -13.755 -18.794 1.00 0.00 C ATOM 681 NE2 HIS A 47 -15.274 -14.328 -17.599 1.00 0.00 N ATOM 0 H HIS A 47 -15.563 -8.206 -16.705 1.00 0.00 H new ATOM 0 HA HIS A 47 -15.151 -9.926 -18.926 1.00 0.00 H new ATOM 0 HB2 HIS A 47 -14.460 -10.332 -16.518 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -16.148 -10.566 -16.109 1.00 0.00 H new ATOM 0 HD2 HIS A 47 -15.573 -13.374 -15.641 1.00 0.00 H new ATOM 0 HE1 HIS A 47 -14.970 -14.303 -19.714 1.00 0.00 H new ATOM 0 HE2 HIS A 47 -15.290 -15.326 -17.387 1.00 0.00 H new ATOM 689 N GLU A 48 -18.231 -9.619 -17.808 1.00 0.00 N ATOM 690 CA GLU A 48 -19.622 -9.876 -18.131 1.00 0.00 C ATOM 691 C GLU A 48 -20.009 -9.176 -19.419 1.00 0.00 C ATOM 692 O GLU A 48 -20.923 -9.608 -20.122 1.00 0.00 O ATOM 693 CB GLU A 48 -20.520 -9.417 -16.983 1.00 0.00 C ATOM 694 CG GLU A 48 -20.171 -10.195 -15.693 1.00 0.00 C ATOM 695 CD GLU A 48 -20.944 -11.513 -15.606 1.00 0.00 C ATOM 696 OE1 GLU A 48 -20.488 -12.388 -14.891 1.00 0.00 O ATOM 697 OE2 GLU A 48 -21.978 -11.625 -16.242 1.00 0.00 O ATOM 0 H GLU A 48 -18.093 -9.040 -16.980 1.00 0.00 H new ATOM 0 HA GLU A 48 -19.754 -10.949 -18.273 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -20.394 -8.347 -16.817 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -21.566 -9.578 -17.242 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -19.100 -10.398 -15.668 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -20.400 -9.580 -14.823 1.00 0.00 H new ATOM 704 N ALA A 49 -19.331 -8.068 -19.708 1.00 0.00 N ATOM 705 CA ALA A 49 -19.629 -7.280 -20.892 1.00 0.00 C ATOM 706 C ALA A 49 -19.051 -7.937 -22.128 1.00 0.00 C ATOM 707 O ALA A 49 -19.525 -7.709 -23.239 1.00 0.00 O ATOM 708 CB ALA A 49 -19.037 -5.876 -20.745 1.00 0.00 C ATOM 0 H ALA A 49 -18.572 -7.699 -19.136 1.00 0.00 H new ATOM 0 HA ALA A 49 -20.712 -7.214 -20.997 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -19.264 -5.290 -21.636 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -19.469 -5.389 -19.871 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -17.956 -5.948 -20.624 1.00 0.00 H new ATOM 714 N GLN A 50 -18.022 -8.771 -21.935 1.00 0.00 N ATOM 715 CA GLN A 50 -17.406 -9.472 -23.064 1.00 0.00 C ATOM 716 C GLN A 50 -18.084 -10.825 -23.264 1.00 0.00 C ATOM 717 O GLN A 50 -18.265 -11.592 -22.319 1.00 0.00 O ATOM 718 CB GLN A 50 -15.906 -9.638 -22.816 1.00 0.00 C ATOM 719 CG GLN A 50 -15.226 -8.274 -22.848 1.00 0.00 C ATOM 720 CD GLN A 50 -13.754 -8.429 -22.494 1.00 0.00 C ATOM 721 OE1 GLN A 50 -13.266 -9.548 -22.336 1.00 0.00 O ATOM 722 NE2 GLN A 50 -13.015 -7.365 -22.346 1.00 0.00 N ATOM 0 H GLN A 50 -17.606 -8.973 -21.026 1.00 0.00 H new ATOM 0 HA GLN A 50 -17.538 -8.886 -23.974 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -15.738 -10.116 -21.851 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -15.472 -10.289 -23.575 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -15.327 -7.829 -23.838 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -15.711 -7.598 -22.143 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -13.422 -6.439 -22.478 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -12.030 -7.459 -22.099 1.00 0.00 H new ATOM 731 N LYS A 51 -18.427 -11.114 -24.518 1.00 0.00 N ATOM 732 CA LYS A 51 -19.057 -12.383 -24.863 1.00 0.00 C ATOM 733 C LYS A 51 -18.193 -13.542 -24.381 1.00 0.00 C ATOM 734 O LYS A 51 -18.674 -14.322 -23.576 1.00 0.00 O ATOM 735 CB LYS A 51 -19.234 -12.481 -26.383 1.00 0.00 C ATOM 736 CG LYS A 51 -19.956 -13.786 -26.731 1.00 0.00 C ATOM 737 CD LYS A 51 -20.234 -13.836 -28.235 1.00 0.00 C ATOM 738 CE LYS A 51 -20.974 -15.132 -28.574 1.00 0.00 C ATOM 739 NZ LYS A 51 -20.070 -16.293 -28.339 1.00 0.00 N ATOM 0 H LYS A 51 -18.279 -10.487 -25.309 1.00 0.00 H new ATOM 0 HA LYS A 51 -20.032 -12.434 -24.379 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -19.806 -11.628 -26.749 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -18.262 -12.448 -26.876 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -19.347 -14.640 -26.435 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -20.892 -13.855 -26.176 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -20.831 -12.975 -28.534 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -19.298 -13.783 -28.791 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -21.870 -15.224 -27.960 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -21.301 -15.116 -29.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -20.438 -17.126 -28.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -19.118 -16.069 -28.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -20.023 -16.496 -27.320 1.00 0.00 H new