USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=11 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+ -114:sc= 0.749 (180deg=0) USER MOD Set 1.2: A 43 TYR OH : rot -30:sc= -0.0852 USER MOD Set 2.1: A 20 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 24 ASN : amide:sc= -0.233 K(o=-0.23,f=-4.4!) USER MOD Set 3.1: A 18 TYR OH : rot 13:sc= 1.32 USER MOD Set 3.2: A 47 HIS : no HE2:sc= 1.05 K(o=2.4,f=-5!) USER MOD Set 4.1: A 13 HIS : no HE2:sc= -1.97! C(o=-3.7!,f=-10!) USER MOD Set 4.2: A 17 ASN : amide:sc= -1.74! C(o=-3.7!,f=-8.3!) USER MOD Single : A 11 MET CE :methyl 163:sc= -0.45 (180deg=-1.44!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0207 USER MOD Single : A 14 LYS NZ :NH3+ -162:sc= -0.0264 (180deg=-0.328) USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 29 GLN : amide:sc= -4.47! C(o=-4.5!,f=-3.3!) USER MOD Single : A 40 ASN : amide:sc= -4.71! C(o=-4.7!,f=-14!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.217 K(o=-0.22,f=-1.7!) USER MOD Single : A 51 LYS NZ :NH3+ -165:sc= -0.0317 (180deg=-0.351) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 7 1.485 -11.356 -7.382 1.00 0.00 N ATOM 88 CA CYS A 7 0.165 -11.765 -7.824 1.00 0.00 C ATOM 89 C CYS A 7 0.255 -12.970 -8.752 1.00 0.00 C ATOM 90 O CYS A 7 -0.503 -13.922 -8.622 1.00 0.00 O ATOM 91 CB CYS A 7 -0.570 -10.604 -8.503 1.00 0.00 C ATOM 92 SG CYS A 7 -2.269 -10.562 -7.927 1.00 0.00 S ATOM 0 HA CYS A 7 -0.410 -12.057 -6.945 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.073 -9.661 -8.276 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.544 -10.725 -9.586 1.00 0.00 H new ATOM 97 N ARG A 8 1.190 -12.887 -9.687 1.00 0.00 N ATOM 98 CA ARG A 8 1.382 -13.933 -10.687 1.00 0.00 C ATOM 99 C ARG A 8 1.838 -15.205 -10.024 1.00 0.00 C ATOM 100 O ARG A 8 1.484 -16.301 -10.455 1.00 0.00 O ATOM 101 CB ARG A 8 2.391 -13.495 -11.744 1.00 0.00 C ATOM 102 CG ARG A 8 1.815 -12.323 -12.546 1.00 0.00 C ATOM 103 CD ARG A 8 2.855 -11.845 -13.560 1.00 0.00 C ATOM 104 NE ARG A 8 2.370 -10.666 -14.268 1.00 0.00 N ATOM 105 CZ ARG A 8 3.142 -10.022 -15.138 1.00 0.00 C ATOM 106 NH1 ARG A 8 2.691 -8.962 -15.751 1.00 0.00 N ATOM 107 NH2 ARG A 8 4.354 -10.445 -15.372 1.00 0.00 N ATOM 0 H ARG A 8 1.833 -12.101 -9.776 1.00 0.00 H new ATOM 0 HA ARG A 8 0.428 -14.115 -11.182 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.326 -13.199 -11.269 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.621 -14.327 -12.410 1.00 0.00 H new ATOM 0 HG2 ARG A 8 0.904 -12.632 -13.060 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.542 -11.508 -11.876 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.789 -11.612 -13.050 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.071 -12.642 -14.272 1.00 0.00 H new ATOM 0 HE ARG A 8 1.423 -10.330 -14.093 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.746 -8.627 -15.563 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.283 -8.468 -16.418 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.709 -11.269 -14.888 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.947 -9.951 -16.039 1.00 0.00 H new ATOM 121 N ALA A 9 2.664 -15.066 -9.002 1.00 0.00 N ATOM 122 CA ALA A 9 3.215 -16.207 -8.304 1.00 0.00 C ATOM 123 C ALA A 9 2.136 -17.014 -7.629 1.00 0.00 C ATOM 124 O ALA A 9 2.392 -18.124 -7.167 1.00 0.00 O ATOM 125 CB ALA A 9 4.220 -15.717 -7.256 1.00 0.00 C ATOM 0 H ALA A 9 2.968 -14.164 -8.637 1.00 0.00 H new ATOM 0 HA ALA A 9 3.710 -16.850 -9.032 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.639 -16.572 -6.726 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.022 -15.168 -7.750 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.715 -15.062 -6.546 1.00 0.00 H new ATOM 131 N ARG A 10 0.921 -16.473 -7.537 1.00 0.00 N ATOM 132 CA ARG A 10 -0.194 -17.148 -6.889 1.00 0.00 C ATOM 133 C ARG A 10 -1.142 -17.747 -7.914 1.00 0.00 C ATOM 134 O ARG A 10 -2.011 -18.542 -7.553 1.00 0.00 O ATOM 135 CB ARG A 10 -0.950 -16.121 -6.014 1.00 0.00 C ATOM 136 CG ARG A 10 -0.557 -16.290 -4.546 1.00 0.00 C ATOM 137 CD ARG A 10 -1.292 -15.260 -3.695 1.00 0.00 C ATOM 138 NE ARG A 10 -0.912 -15.414 -2.293 1.00 0.00 N ATOM 139 CZ ARG A 10 -1.553 -16.261 -1.493 1.00 0.00 C ATOM 140 NH1 ARG A 10 -1.193 -16.378 -0.244 1.00 0.00 N ATOM 141 NH2 ARG A 10 -2.541 -16.978 -1.956 1.00 0.00 N ATOM 0 H ARG A 10 0.686 -15.554 -7.911 1.00 0.00 H new ATOM 0 HA ARG A 10 0.191 -17.962 -6.274 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.719 -15.109 -6.346 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.026 -16.256 -6.128 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.802 -17.297 -4.208 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.520 -16.168 -4.432 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.052 -14.254 -4.038 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.369 -15.386 -3.805 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.140 -14.861 -1.920 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.420 -15.820 0.118 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.685 -17.028 0.370 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.822 -16.889 -2.932 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.032 -17.627 -1.341 1.00 0.00 H new ATOM 155 N MET A 11 -0.990 -17.357 -9.190 1.00 0.00 N ATOM 156 CA MET A 11 -1.860 -17.861 -10.253 1.00 0.00 C ATOM 157 C MET A 11 -1.041 -18.503 -11.364 1.00 0.00 C ATOM 158 O MET A 11 0.134 -18.182 -11.541 1.00 0.00 O ATOM 159 CB MET A 11 -2.726 -16.734 -10.792 1.00 0.00 C ATOM 160 CG MET A 11 -1.851 -15.540 -11.119 1.00 0.00 C ATOM 161 SD MET A 11 -2.852 -14.265 -11.910 1.00 0.00 S ATOM 162 CE MET A 11 -3.972 -13.957 -10.526 1.00 0.00 C ATOM 0 H MET A 11 -0.277 -16.699 -9.504 1.00 0.00 H new ATOM 0 HA MET A 11 -2.512 -18.630 -9.839 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.258 -17.064 -11.684 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.480 -16.456 -10.056 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.396 -15.149 -10.209 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.037 -15.841 -11.779 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.482 -13.005 -10.675 1.00 0.00 H new ATOM 0 HE2 MET A 11 -4.709 -14.758 -10.469 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.402 -13.922 -9.598 1.00 0.00 H new ATOM 172 N THR A 12 -1.678 -19.350 -12.141 1.00 0.00 N ATOM 173 CA THR A 12 -1.001 -19.966 -13.279 1.00 0.00 C ATOM 174 C THR A 12 -0.864 -18.947 -14.419 1.00 0.00 C ATOM 175 O THR A 12 -1.570 -17.937 -14.450 1.00 0.00 O ATOM 176 CB THR A 12 -1.793 -21.172 -13.765 1.00 0.00 C ATOM 177 OG1 THR A 12 -3.093 -20.755 -14.163 1.00 0.00 O ATOM 178 CG2 THR A 12 -1.899 -22.189 -12.632 1.00 0.00 C ATOM 0 H THR A 12 -2.651 -19.631 -12.016 1.00 0.00 H new ATOM 0 HA THR A 12 -0.009 -20.291 -12.966 1.00 0.00 H new ATOM 0 HB THR A 12 -1.288 -21.628 -14.616 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.603 -21.530 -14.478 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.465 -23.056 -12.973 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.900 -22.504 -12.331 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.408 -21.735 -11.782 1.00 0.00 H new ATOM 186 N HIS A 13 0.044 -19.227 -15.353 1.00 0.00 N ATOM 187 CA HIS A 13 0.266 -18.339 -16.495 1.00 0.00 C ATOM 188 C HIS A 13 -0.983 -18.283 -17.357 1.00 0.00 C ATOM 189 O HIS A 13 -1.360 -17.204 -17.821 1.00 0.00 O ATOM 190 CB HIS A 13 1.454 -18.819 -17.321 1.00 0.00 C ATOM 191 CG HIS A 13 1.829 -17.764 -18.322 1.00 0.00 C ATOM 192 ND1 HIS A 13 2.235 -16.496 -17.940 1.00 0.00 N ATOM 193 CD2 HIS A 13 1.879 -17.778 -19.693 1.00 0.00 C ATOM 194 CE1 HIS A 13 2.512 -15.805 -19.060 1.00 0.00 C ATOM 195 NE2 HIS A 13 2.312 -16.539 -20.157 1.00 0.00 N ATOM 0 H HIS A 13 0.636 -20.058 -15.343 1.00 0.00 H new ATOM 0 HA HIS A 13 0.486 -17.339 -16.123 1.00 0.00 H new ATOM 0 HB2 HIS A 13 2.301 -19.034 -16.669 1.00 0.00 H new ATOM 0 HB3 HIS A 13 1.203 -19.748 -17.833 1.00 0.00 H new ATOM 0 HD1 HIS A 13 2.310 -16.150 -16.984 1.00 0.00 H new ATOM 0 HD2 HIS A 13 1.622 -18.621 -20.317 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.855 -14.781 -19.071 1.00 0.00 H new ATOM 203 N LYS A 14 -1.636 -19.421 -17.581 1.00 0.00 N ATOM 204 CA LYS A 14 -2.841 -19.452 -18.400 1.00 0.00 C ATOM 205 C LYS A 14 -3.907 -18.563 -17.786 1.00 0.00 C ATOM 206 O LYS A 14 -4.598 -17.836 -18.499 1.00 0.00 O ATOM 207 CB LYS A 14 -3.325 -20.902 -18.516 1.00 0.00 C ATOM 208 CG LYS A 14 -4.742 -20.934 -19.102 1.00 0.00 C ATOM 209 CD LYS A 14 -5.134 -22.365 -19.447 1.00 0.00 C ATOM 210 CE LYS A 14 -6.532 -22.363 -20.065 1.00 0.00 C ATOM 211 NZ LYS A 14 -7.537 -21.990 -19.029 1.00 0.00 N ATOM 0 H LYS A 14 -1.352 -20.327 -17.209 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.627 -19.072 -19.399 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.646 -21.471 -19.151 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.317 -21.377 -17.535 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.450 -20.518 -18.385 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.789 -20.311 -19.995 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.415 -22.795 -20.144 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.119 -22.986 -18.551 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.572 -21.658 -20.895 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.762 -23.348 -20.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.485 -22.277 -19.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.310 -22.472 -18.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.518 -20.961 -18.882 1.00 0.00 H new ATOM 225 N GLU A 15 -4.057 -18.640 -16.477 1.00 0.00 N ATOM 226 CA GLU A 15 -5.073 -17.850 -15.801 1.00 0.00 C ATOM 227 C GLU A 15 -4.723 -16.370 -15.852 1.00 0.00 C ATOM 228 O GLU A 15 -5.568 -15.529 -16.149 1.00 0.00 O ATOM 229 CB GLU A 15 -5.186 -18.300 -14.346 1.00 0.00 C ATOM 230 CG GLU A 15 -6.360 -17.583 -13.677 1.00 0.00 C ATOM 231 CD GLU A 15 -6.485 -18.029 -12.225 1.00 0.00 C ATOM 232 OE1 GLU A 15 -5.560 -18.658 -11.737 1.00 0.00 O ATOM 233 OE2 GLU A 15 -7.502 -17.732 -11.621 1.00 0.00 O ATOM 0 H GLU A 15 -3.497 -19.233 -15.865 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.026 -18.000 -16.308 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.331 -19.379 -14.299 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.261 -18.079 -13.814 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.212 -16.504 -13.723 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.283 -17.801 -14.214 1.00 0.00 H new ATOM 240 N PHE A 16 -3.473 -16.070 -15.557 1.00 0.00 N ATOM 241 CA PHE A 16 -3.009 -14.692 -15.573 1.00 0.00 C ATOM 242 C PHE A 16 -3.174 -14.064 -16.949 1.00 0.00 C ATOM 243 O PHE A 16 -3.681 -12.945 -17.057 1.00 0.00 O ATOM 244 CB PHE A 16 -1.527 -14.617 -15.186 1.00 0.00 C ATOM 245 CG PHE A 16 -1.017 -13.197 -15.384 1.00 0.00 C ATOM 246 CD1 PHE A 16 -0.274 -12.876 -16.530 1.00 0.00 C ATOM 247 CD2 PHE A 16 -1.283 -12.208 -14.430 1.00 0.00 C ATOM 248 CE1 PHE A 16 0.195 -11.571 -16.720 1.00 0.00 C ATOM 249 CE2 PHE A 16 -0.813 -10.906 -14.620 1.00 0.00 C ATOM 250 CZ PHE A 16 -0.073 -10.587 -15.763 1.00 0.00 C ATOM 0 H PHE A 16 -2.762 -16.756 -15.304 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.616 -14.145 -14.851 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.397 -14.919 -14.147 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.947 -15.310 -15.795 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.064 -13.637 -17.267 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -1.853 -12.452 -13.545 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.763 -11.324 -17.605 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -1.022 -10.145 -13.883 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.292 -9.581 -15.907 1.00 0.00 H new ATOM 260 N ASN A 17 -2.785 -14.778 -18.002 1.00 0.00 N ATOM 261 CA ASN A 17 -2.934 -14.281 -19.357 1.00 0.00 C ATOM 262 C ASN A 17 -4.402 -14.080 -19.688 1.00 0.00 C ATOM 263 O ASN A 17 -4.759 -13.092 -20.332 1.00 0.00 O ATOM 264 CB ASN A 17 -2.307 -15.262 -20.342 1.00 0.00 C ATOM 265 CG ASN A 17 -0.790 -15.164 -20.269 1.00 0.00 C ATOM 266 OD1 ASN A 17 -0.255 -14.212 -19.698 1.00 0.00 O ATOM 267 ND2 ASN A 17 -0.063 -16.092 -20.821 1.00 0.00 N ATOM 0 H ASN A 17 -2.364 -15.705 -17.937 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.424 -13.321 -19.436 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.627 -16.278 -20.111 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.647 -15.043 -21.354 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.955 -16.033 -20.782 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.511 -16.878 -21.292 1.00 0.00 H new ATOM 274 N TYR A 18 -5.263 -15.022 -19.290 1.00 0.00 N ATOM 275 CA TYR A 18 -6.681 -14.951 -19.593 1.00 0.00 C ATOM 276 C TYR A 18 -7.320 -13.706 -19.012 1.00 0.00 C ATOM 277 O TYR A 18 -7.963 -12.922 -19.704 1.00 0.00 O ATOM 278 CB TYR A 18 -7.384 -16.207 -19.064 1.00 0.00 C ATOM 279 CG TYR A 18 -8.878 -16.065 -19.247 1.00 0.00 C ATOM 280 CD1 TYR A 18 -9.640 -15.419 -18.271 1.00 0.00 C ATOM 281 CD2 TYR A 18 -9.499 -16.572 -20.396 1.00 0.00 C ATOM 282 CE1 TYR A 18 -11.021 -15.276 -18.435 1.00 0.00 C ATOM 283 CE2 TYR A 18 -10.883 -16.431 -20.561 1.00 0.00 C ATOM 284 CZ TYR A 18 -11.643 -15.782 -19.581 1.00 0.00 C ATOM 285 OH TYR A 18 -13.006 -15.643 -19.741 1.00 0.00 O ATOM 0 H TYR A 18 -4.992 -15.846 -18.753 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.793 -14.898 -20.676 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -7.024 -17.089 -19.595 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -7.148 -16.351 -18.010 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -9.160 -15.028 -17.386 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -8.912 -17.071 -21.153 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -11.607 -14.776 -17.678 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -11.364 -16.823 -21.445 1.00 0.00 H new ATOM 0 HH TYR A 18 -13.348 -14.997 -19.088 1.00 0.00 H new ATOM 295 N LYS A 19 -7.131 -13.553 -17.711 1.00 0.00 N ATOM 296 CA LYS A 19 -7.687 -12.432 -16.985 1.00 0.00 C ATOM 297 C LYS A 19 -7.123 -11.121 -17.494 1.00 0.00 C ATOM 298 O LYS A 19 -7.829 -10.119 -17.602 1.00 0.00 O ATOM 299 CB LYS A 19 -7.401 -12.568 -15.486 1.00 0.00 C ATOM 300 CG LYS A 19 -7.920 -13.915 -14.954 1.00 0.00 C ATOM 301 CD LYS A 19 -9.436 -13.856 -14.745 1.00 0.00 C ATOM 302 CE LYS A 19 -9.928 -15.195 -14.203 1.00 0.00 C ATOM 303 NZ LYS A 19 -11.403 -15.133 -14.009 1.00 0.00 N ATOM 0 H LYS A 19 -6.591 -14.200 -17.136 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.765 -12.434 -17.146 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.329 -12.489 -15.307 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.876 -11.750 -14.944 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.674 -14.711 -15.657 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.426 -14.157 -14.013 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.687 -13.056 -14.049 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.935 -13.627 -15.687 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.674 -15.997 -14.896 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.434 -15.422 -13.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.623 -15.201 -12.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.765 -14.232 -14.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.853 -15.923 -14.514 1.00 0.00 H new ATOM 317 N SER A 20 -5.834 -11.133 -17.794 1.00 0.00 N ATOM 318 CA SER A 20 -5.172 -9.937 -18.282 1.00 0.00 C ATOM 319 C SER A 20 -5.815 -9.401 -19.559 1.00 0.00 C ATOM 320 O SER A 20 -6.049 -8.202 -19.721 1.00 0.00 O ATOM 321 CB SER A 20 -3.682 -10.186 -18.503 1.00 0.00 C ATOM 322 OG SER A 20 -3.066 -8.986 -18.945 1.00 0.00 O ATOM 0 H SER A 20 -5.231 -11.951 -17.709 1.00 0.00 H new ATOM 0 HA SER A 20 -5.290 -9.176 -17.511 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.218 -10.527 -17.578 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.539 -10.975 -19.241 1.00 0.00 H new ATOM 0 HG SER A 20 -2.109 -9.142 -19.086 1.00 0.00 H new ATOM 328 N ASN A 21 -6.128 -10.356 -20.440 1.00 0.00 N ATOM 329 CA ASN A 21 -6.795 -10.055 -21.703 1.00 0.00 C ATOM 330 C ASN A 21 -8.176 -9.472 -21.441 1.00 0.00 C ATOM 331 O ASN A 21 -8.621 -8.579 -22.160 1.00 0.00 O ATOM 332 CB ASN A 21 -6.926 -11.315 -22.564 1.00 0.00 C ATOM 333 CG ASN A 21 -7.627 -10.970 -23.877 1.00 0.00 C ATOM 334 OD1 ASN A 21 -7.387 -9.907 -24.449 1.00 0.00 O ATOM 335 ND2 ASN A 21 -8.490 -11.806 -24.388 1.00 0.00 N ATOM 0 H ASN A 21 -5.928 -11.346 -20.298 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.189 -9.325 -22.240 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.940 -11.733 -22.766 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.492 -12.077 -22.028 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.965 -11.578 -25.261 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.689 -12.687 -23.914 1.00 0.00 H new ATOM 342 N VAL A 22 -8.857 -9.972 -20.407 1.00 0.00 N ATOM 343 CA VAL A 22 -10.192 -9.490 -20.055 1.00 0.00 C ATOM 344 C VAL A 22 -10.141 -8.029 -19.619 1.00 0.00 C ATOM 345 O VAL A 22 -10.926 -7.204 -20.083 1.00 0.00 O ATOM 346 CB VAL A 22 -10.767 -10.337 -18.926 1.00 0.00 C ATOM 347 CG1 VAL A 22 -12.111 -9.755 -18.485 1.00 0.00 C ATOM 348 CG2 VAL A 22 -10.972 -11.772 -19.421 1.00 0.00 C ATOM 0 H VAL A 22 -8.504 -10.711 -19.799 1.00 0.00 H new ATOM 0 HA VAL A 22 -10.830 -9.571 -20.935 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.076 -10.336 -18.083 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -12.522 -10.361 -17.678 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.968 -8.733 -18.135 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -12.802 -9.756 -19.328 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -11.383 -12.380 -18.615 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -11.663 -11.771 -20.264 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -10.015 -12.188 -19.737 1.00 0.00 H new ATOM 358 N CYS A 23 -9.202 -7.718 -18.728 1.00 0.00 N ATOM 359 CA CYS A 23 -9.044 -6.354 -18.239 1.00 0.00 C ATOM 360 C CYS A 23 -8.573 -5.459 -19.372 1.00 0.00 C ATOM 361 O CYS A 23 -9.032 -4.319 -19.468 1.00 0.00 O ATOM 362 CB CYS A 23 -8.013 -6.297 -17.108 1.00 0.00 C ATOM 363 SG CYS A 23 -8.703 -6.950 -15.565 1.00 0.00 S ATOM 0 H CYS A 23 -8.543 -8.389 -18.333 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.008 -6.013 -17.861 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.130 -6.872 -17.387 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -7.689 -5.267 -16.958 1.00 0.00 H new ATOM 368 N ASN A 24 -7.680 -5.917 -20.224 1.00 0.00 N ATOM 369 CA ASN A 24 -7.193 -5.098 -21.316 1.00 0.00 C ATOM 370 C ASN A 24 -8.314 -4.771 -22.275 1.00 0.00 C ATOM 371 O ASN A 24 -8.273 -3.728 -22.942 1.00 0.00 O ATOM 372 CB ASN A 24 -6.076 -5.833 -22.047 1.00 0.00 C ATOM 373 CG ASN A 24 -4.835 -5.911 -21.164 1.00 0.00 C ATOM 374 OD1 ASN A 24 -4.689 -5.125 -20.224 1.00 0.00 O ATOM 375 ND2 ASN A 24 -3.934 -6.823 -21.406 1.00 0.00 N ATOM 0 H ASN A 24 -7.276 -6.853 -20.182 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.805 -4.164 -20.910 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.405 -6.837 -22.315 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.838 -5.317 -22.977 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.104 -6.889 -20.817 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.060 -7.470 -22.184 1.00 0.00 H new ATOM 382 N GLY A 25 -9.327 -5.640 -22.371 1.00 0.00 N ATOM 383 CA GLY A 25 -10.441 -5.387 -23.274 1.00 0.00 C ATOM 384 C GLY A 25 -11.488 -4.518 -22.609 1.00 0.00 C ATOM 385 O GLY A 25 -12.557 -4.296 -23.183 1.00 0.00 O ATOM 0 H GLY A 25 -9.393 -6.509 -21.841 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.078 -4.899 -24.178 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.888 -6.333 -23.580 1.00 0.00 H new ATOM 389 N CYS A 26 -11.226 -4.091 -21.370 1.00 0.00 N ATOM 390 CA CYS A 26 -12.194 -3.331 -20.607 1.00 0.00 C ATOM 391 C CYS A 26 -12.271 -1.903 -21.044 1.00 0.00 C ATOM 392 O CYS A 26 -13.368 -1.342 -21.059 1.00 0.00 O ATOM 393 CB CYS A 26 -11.885 -3.381 -19.119 1.00 0.00 C ATOM 394 SG CYS A 26 -13.237 -2.553 -18.241 1.00 0.00 S ATOM 0 H CYS A 26 -10.347 -4.264 -20.882 1.00 0.00 H new ATOM 0 HA CYS A 26 -13.160 -3.799 -20.795 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.788 -4.414 -18.784 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.936 -2.888 -18.910 1.00 0.00 H new ATOM 399 N GLY A 27 -11.180 -1.308 -21.517 1.00 0.00 N ATOM 400 CA GLY A 27 -11.194 0.035 -22.027 1.00 0.00 C ATOM 401 C GLY A 27 -10.141 0.892 -21.327 1.00 0.00 C ATOM 402 O GLY A 27 -8.951 0.566 -21.359 1.00 0.00 O ATOM 0 H GLY A 27 -10.264 -1.756 -21.552 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -11.005 0.023 -23.100 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.181 0.474 -21.882 1.00 0.00 H new ATOM 406 N ASP A 28 -10.573 1.977 -20.680 1.00 0.00 N ATOM 407 CA ASP A 28 -9.649 2.865 -19.960 1.00 0.00 C ATOM 408 C ASP A 28 -9.613 2.475 -18.480 1.00 0.00 C ATOM 409 O ASP A 28 -9.049 3.197 -17.660 1.00 0.00 O ATOM 410 CB ASP A 28 -10.120 4.309 -20.119 1.00 0.00 C ATOM 411 CG ASP A 28 -9.911 4.761 -21.559 1.00 0.00 C ATOM 412 OD1 ASP A 28 -10.473 5.781 -21.926 1.00 0.00 O ATOM 413 OD2 ASP A 28 -9.198 4.081 -22.276 1.00 0.00 O ATOM 0 H ASP A 28 -11.551 2.263 -20.638 1.00 0.00 H new ATOM 0 HA ASP A 28 -8.644 2.770 -20.370 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -11.174 4.390 -19.852 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.568 4.959 -19.440 1.00 0.00 H new ATOM 418 N GLN A 29 -10.182 1.335 -18.145 1.00 0.00 N ATOM 419 CA GLN A 29 -10.173 0.865 -16.752 1.00 0.00 C ATOM 420 C GLN A 29 -9.100 -0.192 -16.572 1.00 0.00 C ATOM 421 O GLN A 29 -9.048 -0.869 -15.550 1.00 0.00 O ATOM 422 CB GLN A 29 -11.530 0.298 -16.371 1.00 0.00 C ATOM 423 CG GLN A 29 -12.625 1.305 -16.723 1.00 0.00 C ATOM 424 CD GLN A 29 -12.863 1.306 -18.228 1.00 0.00 C ATOM 425 OE1 GLN A 29 -12.886 0.247 -18.853 1.00 0.00 O ATOM 426 NE2 GLN A 29 -13.040 2.439 -18.852 1.00 0.00 N ATOM 0 H GLN A 29 -10.655 0.714 -18.802 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.956 1.711 -16.100 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -11.703 -0.641 -16.896 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.556 0.076 -15.304 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -13.547 1.051 -16.200 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.335 2.302 -16.391 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -13.021 3.316 -18.332 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -13.198 2.447 -19.860 1.00 0.00 H new ATOM 435 N VAL A 30 -8.260 -0.356 -17.594 1.00 0.00 N ATOM 436 CA VAL A 30 -7.209 -1.368 -17.542 1.00 0.00 C ATOM 437 C VAL A 30 -6.524 -1.400 -16.192 1.00 0.00 C ATOM 438 O VAL A 30 -6.396 -2.463 -15.580 1.00 0.00 O ATOM 439 CB VAL A 30 -6.148 -1.090 -18.606 1.00 0.00 C ATOM 440 CG1 VAL A 30 -5.271 -2.325 -18.813 1.00 0.00 C ATOM 441 CG2 VAL A 30 -6.819 -0.699 -19.917 1.00 0.00 C ATOM 0 H VAL A 30 -8.286 0.190 -18.455 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.690 -2.330 -17.722 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.518 -0.267 -18.270 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.519 -2.114 -19.573 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.777 -2.582 -17.876 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.891 -3.161 -19.138 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.057 -0.502 -20.671 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.461 -1.513 -20.254 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.419 0.198 -19.765 1.00 0.00 H new ATOM 451 N ALA A 31 -6.057 -0.239 -15.727 1.00 0.00 N ATOM 452 CA ALA A 31 -5.366 -0.165 -14.470 1.00 0.00 C ATOM 453 C ALA A 31 -6.251 -0.500 -13.293 1.00 0.00 C ATOM 454 O ALA A 31 -5.825 -1.185 -12.367 1.00 0.00 O ATOM 455 CB ALA A 31 -4.659 1.184 -14.290 1.00 0.00 C ATOM 0 H ALA A 31 -6.152 0.653 -16.213 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.596 -0.936 -14.497 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.148 1.201 -13.327 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.932 1.323 -15.090 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.394 1.988 -14.325 1.00 0.00 H new ATOM 461 N ALA A 32 -7.497 -0.018 -13.331 1.00 0.00 N ATOM 462 CA ALA A 32 -8.435 -0.267 -12.269 1.00 0.00 C ATOM 463 C ALA A 32 -8.759 -1.761 -12.216 1.00 0.00 C ATOM 464 O ALA A 32 -8.841 -2.372 -11.155 1.00 0.00 O ATOM 465 CB ALA A 32 -9.732 0.517 -12.553 1.00 0.00 C ATOM 0 H ALA A 32 -7.866 0.547 -14.096 1.00 0.00 H new ATOM 0 HA ALA A 32 -8.006 0.049 -11.318 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -10.450 0.335 -11.753 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -9.509 1.583 -12.605 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -10.155 0.188 -13.502 1.00 0.00 H new ATOM 471 N CYS A 33 -8.940 -2.315 -13.413 1.00 0.00 N ATOM 472 CA CYS A 33 -9.272 -3.731 -13.540 1.00 0.00 C ATOM 473 C CYS A 33 -8.116 -4.604 -13.082 1.00 0.00 C ATOM 474 O CYS A 33 -8.303 -5.695 -12.529 1.00 0.00 O ATOM 475 CB CYS A 33 -9.636 -4.081 -14.981 1.00 0.00 C ATOM 476 SG CYS A 33 -10.283 -5.774 -15.095 1.00 0.00 S ATOM 0 H CYS A 33 -8.864 -1.813 -14.297 1.00 0.00 H new ATOM 0 HA CYS A 33 -10.134 -3.922 -12.901 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.381 -3.377 -15.353 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -8.756 -3.980 -15.617 1.00 0.00 H new ATOM 481 N GLU A 34 -6.893 -4.109 -13.321 1.00 0.00 N ATOM 482 CA GLU A 34 -5.692 -4.824 -12.954 1.00 0.00 C ATOM 483 C GLU A 34 -5.371 -4.619 -11.505 1.00 0.00 C ATOM 484 O GLU A 34 -4.527 -5.325 -10.957 1.00 0.00 O ATOM 485 CB GLU A 34 -4.508 -4.344 -13.802 1.00 0.00 C ATOM 486 CG GLU A 34 -4.557 -4.985 -15.184 1.00 0.00 C ATOM 487 CD GLU A 34 -3.432 -4.453 -16.055 1.00 0.00 C ATOM 488 OE1 GLU A 34 -3.361 -4.861 -17.202 1.00 0.00 O ATOM 489 OE2 GLU A 34 -2.656 -3.654 -15.562 1.00 0.00 O ATOM 0 H GLU A 34 -6.724 -3.209 -13.771 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.866 -5.885 -13.134 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.535 -3.258 -13.895 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -3.570 -4.599 -13.308 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.474 -6.068 -15.093 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.518 -4.778 -15.654 1.00 0.00 H new ATOM 496 N ALA A 35 -5.961 -3.618 -10.861 1.00 0.00 N ATOM 497 CA ALA A 35 -5.663 -3.276 -9.494 1.00 0.00 C ATOM 498 C ALA A 35 -5.639 -4.466 -8.560 1.00 0.00 C ATOM 499 O ALA A 35 -4.623 -4.740 -7.924 1.00 0.00 O ATOM 500 CB ALA A 35 -6.761 -2.342 -8.968 1.00 0.00 C ATOM 0 H ALA A 35 -6.668 -3.019 -11.288 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.672 -2.822 -9.506 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.547 -2.075 -7.933 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -6.792 -1.438 -9.576 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.725 -2.848 -9.020 1.00 0.00 H new ATOM 506 N GLU A 36 -6.762 -5.146 -8.469 1.00 0.00 N ATOM 507 CA GLU A 36 -6.859 -6.283 -7.569 1.00 0.00 C ATOM 508 C GLU A 36 -6.670 -7.618 -8.269 1.00 0.00 C ATOM 509 O GLU A 36 -7.405 -8.558 -8.028 1.00 0.00 O ATOM 510 CB GLU A 36 -8.201 -6.247 -6.849 1.00 0.00 C ATOM 511 CG GLU A 36 -8.293 -4.971 -6.011 1.00 0.00 C ATOM 512 CD GLU A 36 -7.280 -5.009 -4.870 1.00 0.00 C ATOM 513 OE1 GLU A 36 -6.961 -3.952 -4.349 1.00 0.00 O ATOM 514 OE2 GLU A 36 -6.840 -6.096 -4.532 1.00 0.00 O ATOM 0 H GLU A 36 -7.610 -4.939 -8.997 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.044 -6.197 -6.851 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.016 -6.280 -7.573 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.307 -7.124 -6.210 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.108 -4.101 -6.641 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.300 -4.865 -5.608 1.00 0.00 H new ATOM 521 N CYS A 37 -5.711 -7.693 -9.189 1.00 0.00 N ATOM 522 CA CYS A 37 -5.499 -8.923 -9.935 1.00 0.00 C ATOM 523 C CYS A 37 -6.808 -9.364 -10.573 1.00 0.00 C ATOM 524 O CYS A 37 -7.140 -10.544 -10.602 1.00 0.00 O ATOM 525 CB CYS A 37 -4.936 -10.031 -9.027 1.00 0.00 C ATOM 526 SG CYS A 37 -3.343 -10.594 -9.626 1.00 0.00 S ATOM 0 H CYS A 37 -5.080 -6.929 -9.431 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.765 -8.735 -10.719 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.835 -9.657 -8.008 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.633 -10.868 -8.992 1.00 0.00 H new ATOM 531 N PHE A 38 -7.541 -8.428 -11.133 1.00 0.00 N ATOM 532 CA PHE A 38 -8.780 -8.753 -11.804 1.00 0.00 C ATOM 533 C PHE A 38 -9.843 -9.150 -10.807 1.00 0.00 C ATOM 534 O PHE A 38 -10.934 -9.566 -11.192 1.00 0.00 O ATOM 535 CB PHE A 38 -8.573 -9.850 -12.887 1.00 0.00 C ATOM 536 CG PHE A 38 -7.105 -9.936 -13.243 1.00 0.00 C ATOM 537 CD1 PHE A 38 -6.397 -11.135 -13.051 1.00 0.00 C ATOM 538 CD2 PHE A 38 -6.440 -8.820 -13.748 1.00 0.00 C ATOM 539 CE1 PHE A 38 -5.040 -11.205 -13.359 1.00 0.00 C ATOM 540 CE2 PHE A 38 -5.081 -8.901 -14.055 1.00 0.00 C ATOM 541 CZ PHE A 38 -4.386 -10.090 -13.872 1.00 0.00 C ATOM 0 H PHE A 38 -7.301 -7.437 -11.137 1.00 0.00 H new ATOM 0 HA PHE A 38 -9.125 -7.857 -12.320 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -8.925 -10.813 -12.517 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -9.160 -9.615 -13.775 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -6.907 -12.005 -12.663 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -6.975 -7.895 -13.901 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.496 -12.124 -13.199 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -4.566 -8.033 -14.438 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.338 -10.148 -14.128 1.00 0.00 H new ATOM 551 N ARG A 39 -9.544 -9.001 -9.514 1.00 0.00 N ATOM 552 CA ARG A 39 -10.482 -9.319 -8.451 1.00 0.00 C ATOM 553 C ARG A 39 -11.171 -8.021 -8.022 1.00 0.00 C ATOM 554 O ARG A 39 -10.867 -7.447 -6.981 1.00 0.00 O ATOM 555 CB ARG A 39 -9.751 -9.952 -7.259 1.00 0.00 C ATOM 556 CG ARG A 39 -8.856 -11.100 -7.740 1.00 0.00 C ATOM 557 CD ARG A 39 -8.138 -11.714 -6.539 1.00 0.00 C ATOM 558 NE ARG A 39 -7.232 -12.767 -6.984 1.00 0.00 N ATOM 559 CZ ARG A 39 -7.662 -14.009 -7.175 1.00 0.00 C ATOM 560 NH1 ARG A 39 -6.832 -14.933 -7.572 1.00 0.00 N ATOM 561 NH2 ARG A 39 -8.917 -14.303 -6.969 1.00 0.00 N ATOM 0 H ARG A 39 -8.643 -8.656 -9.182 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.220 -10.038 -8.808 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -9.149 -9.199 -6.750 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -10.475 -10.324 -6.534 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -9.455 -11.857 -8.246 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -8.129 -10.732 -8.464 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -7.580 -10.944 -6.006 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -8.867 -12.122 -5.839 1.00 0.00 H new ATOM 0 HE ARG A 39 -6.251 -12.545 -7.152 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -5.852 -14.702 -7.736 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.163 -15.887 -7.719 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -9.567 -13.579 -6.662 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -9.248 -15.257 -7.115 1.00 0.00 H new ATOM 575 N ASN A 40 -12.111 -7.590 -8.855 1.00 0.00 N ATOM 576 CA ASN A 40 -12.859 -6.347 -8.568 1.00 0.00 C ATOM 577 C ASN A 40 -14.155 -6.318 -9.349 1.00 0.00 C ATOM 578 O ASN A 40 -14.394 -7.161 -10.219 1.00 0.00 O ATOM 579 CB ASN A 40 -11.981 -5.139 -8.905 1.00 0.00 C ATOM 580 CG ASN A 40 -11.464 -5.253 -10.325 1.00 0.00 C ATOM 581 OD1 ASN A 40 -12.155 -5.751 -11.204 1.00 0.00 O ATOM 582 ND2 ASN A 40 -10.264 -4.824 -10.600 1.00 0.00 N ATOM 0 H ASN A 40 -12.378 -8.062 -9.719 1.00 0.00 H new ATOM 0 HA ASN A 40 -13.113 -6.310 -7.509 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -12.555 -4.219 -8.791 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -11.145 -5.081 -8.208 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -9.899 -4.903 -11.549 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -9.690 -4.409 -9.866 1.00 0.00 H new ATOM 589 N ASP A 41 -15.021 -5.352 -9.006 1.00 0.00 N ATOM 590 CA ASP A 41 -16.306 -5.245 -9.663 1.00 0.00 C ATOM 591 C ASP A 41 -16.106 -4.821 -11.101 1.00 0.00 C ATOM 592 O ASP A 41 -16.872 -5.251 -11.963 1.00 0.00 O ATOM 593 CB ASP A 41 -17.195 -4.237 -8.923 1.00 0.00 C ATOM 594 CG ASP A 41 -18.495 -4.009 -9.679 1.00 0.00 C ATOM 595 OD1 ASP A 41 -19.176 -3.047 -9.367 1.00 0.00 O ATOM 596 OD2 ASP A 41 -18.790 -4.803 -10.557 1.00 0.00 O ATOM 0 H ASP A 41 -14.847 -4.650 -8.287 1.00 0.00 H new ATOM 0 HA ASP A 41 -16.802 -6.216 -9.647 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -17.412 -4.604 -7.920 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -16.664 -3.292 -8.809 1.00 0.00 H new ATOM 601 N VAL A 42 -15.095 -4.019 -11.409 1.00 0.00 N ATOM 602 CA VAL A 42 -14.834 -3.610 -12.768 1.00 0.00 C ATOM 603 C VAL A 42 -14.520 -4.832 -13.616 1.00 0.00 C ATOM 604 O VAL A 42 -15.025 -4.966 -14.728 1.00 0.00 O ATOM 605 CB VAL A 42 -13.674 -2.608 -12.798 1.00 0.00 C ATOM 606 CG1 VAL A 42 -13.157 -2.452 -14.219 1.00 0.00 C ATOM 607 CG2 VAL A 42 -14.142 -1.250 -12.278 1.00 0.00 C ATOM 0 H VAL A 42 -14.441 -3.640 -10.724 1.00 0.00 H new ATOM 0 HA VAL A 42 -15.717 -3.121 -13.179 1.00 0.00 H new ATOM 0 HB VAL A 42 -12.873 -2.983 -12.161 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -12.333 -1.738 -14.230 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -12.807 -3.416 -14.587 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -13.960 -2.089 -14.861 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -13.311 -0.545 -12.303 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -14.952 -0.879 -12.906 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -14.497 -1.356 -11.253 1.00 0.00 H new ATOM 617 N TYR A 43 -13.699 -5.733 -13.081 1.00 0.00 N ATOM 618 CA TYR A 43 -13.345 -6.946 -13.789 1.00 0.00 C ATOM 619 C TYR A 43 -14.622 -7.680 -14.138 1.00 0.00 C ATOM 620 O TYR A 43 -14.813 -8.096 -15.280 1.00 0.00 O ATOM 621 CB TYR A 43 -12.454 -7.832 -12.896 1.00 0.00 C ATOM 622 CG TYR A 43 -12.360 -9.223 -13.480 1.00 0.00 C ATOM 623 CD1 TYR A 43 -11.572 -9.456 -14.607 1.00 0.00 C ATOM 624 CD2 TYR A 43 -13.070 -10.277 -12.889 1.00 0.00 C ATOM 625 CE1 TYR A 43 -11.496 -10.743 -15.150 1.00 0.00 C ATOM 626 CE2 TYR A 43 -12.993 -11.563 -13.433 1.00 0.00 C ATOM 627 CZ TYR A 43 -12.203 -11.797 -14.563 1.00 0.00 C ATOM 628 OH TYR A 43 -12.126 -13.064 -15.101 1.00 0.00 O ATOM 0 H TYR A 43 -13.270 -5.640 -12.160 1.00 0.00 H new ATOM 0 HA TYR A 43 -12.792 -6.705 -14.697 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -11.459 -7.395 -12.813 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -12.867 -7.879 -11.888 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -11.022 -8.644 -15.060 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -13.676 -10.096 -12.014 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -10.889 -10.923 -16.025 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -13.543 -12.375 -12.981 1.00 0.00 H new ATOM 0 HH TYR A 43 -11.978 -13.000 -16.068 1.00 0.00 H new ATOM 638 N THR A 44 -15.497 -7.837 -13.154 1.00 0.00 N ATOM 639 CA THR A 44 -16.745 -8.527 -13.389 1.00 0.00 C ATOM 640 C THR A 44 -17.547 -7.859 -14.494 1.00 0.00 C ATOM 641 O THR A 44 -17.973 -8.490 -15.439 1.00 0.00 O ATOM 642 CB THR A 44 -17.575 -8.625 -12.109 1.00 0.00 C ATOM 643 OG1 THR A 44 -16.897 -9.464 -11.188 1.00 0.00 O ATOM 644 CG2 THR A 44 -18.959 -9.218 -12.421 1.00 0.00 C ATOM 0 H THR A 44 -15.364 -7.499 -12.201 1.00 0.00 H new ATOM 0 HA THR A 44 -16.499 -9.538 -13.713 1.00 0.00 H new ATOM 0 HB THR A 44 -17.707 -7.630 -11.683 1.00 0.00 H new ATOM 0 HG1 THR A 44 -17.420 -9.533 -10.362 1.00 0.00 H new ATOM 0 HG21 THR A 44 -19.542 -9.284 -11.502 1.00 0.00 H new ATOM 0 HG22 THR A 44 -19.477 -8.577 -13.135 1.00 0.00 H new ATOM 0 HG23 THR A 44 -18.840 -10.214 -12.847 1.00 0.00 H new ATOM 652 N ALA A 45 -17.726 -6.534 -14.376 1.00 0.00 N ATOM 653 CA ALA A 45 -18.455 -5.704 -15.335 1.00 0.00 C ATOM 654 C ALA A 45 -17.827 -5.847 -16.708 1.00 0.00 C ATOM 655 O ALA A 45 -18.528 -6.024 -17.700 1.00 0.00 O ATOM 656 CB ALA A 45 -18.303 -4.235 -14.848 1.00 0.00 C ATOM 0 H ALA A 45 -17.356 -6.001 -13.589 1.00 0.00 H new ATOM 0 HA ALA A 45 -19.503 -5.997 -15.401 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -18.831 -3.569 -15.531 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -18.725 -4.138 -13.848 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -17.247 -3.967 -14.824 1.00 0.00 H new ATOM 662 N CYS A 46 -16.486 -5.783 -16.752 1.00 0.00 N ATOM 663 CA CYS A 46 -15.782 -5.920 -18.029 1.00 0.00 C ATOM 664 C CYS A 46 -15.913 -7.343 -18.569 1.00 0.00 C ATOM 665 O CYS A 46 -16.134 -7.564 -19.765 1.00 0.00 O ATOM 666 CB CYS A 46 -14.299 -5.504 -17.891 1.00 0.00 C ATOM 667 SG CYS A 46 -14.229 -3.890 -17.066 1.00 0.00 S ATOM 0 H CYS A 46 -15.885 -5.641 -15.940 1.00 0.00 H new ATOM 0 HA CYS A 46 -16.247 -5.246 -18.749 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -13.749 -6.248 -17.315 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -13.828 -5.449 -18.872 1.00 0.00 H new ATOM 672 N HIS A 47 -15.758 -8.309 -17.666 1.00 0.00 N ATOM 673 CA HIS A 47 -15.827 -9.710 -18.041 1.00 0.00 C ATOM 674 C HIS A 47 -17.230 -10.070 -18.489 1.00 0.00 C ATOM 675 O HIS A 47 -17.408 -10.773 -19.482 1.00 0.00 O ATOM 676 CB HIS A 47 -15.409 -10.593 -16.862 1.00 0.00 C ATOM 677 CG HIS A 47 -15.283 -12.019 -17.320 1.00 0.00 C ATOM 678 ND1 HIS A 47 -15.889 -13.068 -16.649 1.00 0.00 N ATOM 679 CD2 HIS A 47 -14.623 -12.584 -18.383 1.00 0.00 C ATOM 680 CE1 HIS A 47 -15.584 -14.201 -17.309 1.00 0.00 C ATOM 681 NE2 HIS A 47 -14.814 -13.962 -18.374 1.00 0.00 N ATOM 0 H HIS A 47 -15.585 -8.143 -16.675 1.00 0.00 H new ATOM 0 HA HIS A 47 -15.142 -9.881 -18.871 1.00 0.00 H new ATOM 0 HB2 HIS A 47 -14.460 -10.246 -16.454 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -16.146 -10.521 -16.062 1.00 0.00 H new ATOM 0 HD1 HIS A 47 -16.462 -12.995 -15.808 1.00 0.00 H new ATOM 0 HD2 HIS A 47 -14.044 -12.041 -19.115 1.00 0.00 H new ATOM 0 HE1 HIS A 47 -15.921 -15.184 -17.013 1.00 0.00 H new ATOM 689 N GLU A 48 -18.224 -9.586 -17.759 1.00 0.00 N ATOM 690 CA GLU A 48 -19.612 -9.853 -18.082 1.00 0.00 C ATOM 691 C GLU A 48 -20.016 -9.148 -19.365 1.00 0.00 C ATOM 692 O GLU A 48 -20.951 -9.566 -20.048 1.00 0.00 O ATOM 693 CB GLU A 48 -20.514 -9.412 -16.934 1.00 0.00 C ATOM 694 CG GLU A 48 -20.150 -10.193 -15.654 1.00 0.00 C ATOM 695 CD GLU A 48 -20.793 -11.577 -15.657 1.00 0.00 C ATOM 696 OE1 GLU A 48 -21.771 -11.761 -16.363 1.00 0.00 O ATOM 697 OE2 GLU A 48 -20.291 -12.437 -14.955 1.00 0.00 O ATOM 0 H GLU A 48 -18.090 -9.002 -16.933 1.00 0.00 H new ATOM 0 HA GLU A 48 -19.726 -10.927 -18.232 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -20.402 -8.341 -16.762 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -21.559 -9.586 -17.193 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -19.067 -10.291 -15.579 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -20.481 -9.636 -14.777 1.00 0.00 H new ATOM 704 N ALA A 49 -19.331 -8.042 -19.668 1.00 0.00 N ATOM 705 CA ALA A 49 -19.642 -7.248 -20.846 1.00 0.00 C ATOM 706 C ALA A 49 -19.079 -7.902 -22.092 1.00 0.00 C ATOM 707 O ALA A 49 -19.567 -7.669 -23.199 1.00 0.00 O ATOM 708 CB ALA A 49 -19.046 -5.844 -20.695 1.00 0.00 C ATOM 0 H ALA A 49 -18.558 -7.681 -19.109 1.00 0.00 H new ATOM 0 HA ALA A 49 -20.726 -7.180 -20.942 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -19.281 -5.252 -21.579 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -19.468 -5.362 -19.813 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -17.964 -5.918 -20.585 1.00 0.00 H new ATOM 714 N GLN A 50 -18.054 -8.741 -21.912 1.00 0.00 N ATOM 715 CA GLN A 50 -17.448 -9.441 -23.046 1.00 0.00 C ATOM 716 C GLN A 50 -18.124 -10.794 -23.253 1.00 0.00 C ATOM 717 O GLN A 50 -18.417 -11.515 -22.299 1.00 0.00 O ATOM 718 CB GLN A 50 -15.952 -9.610 -22.807 1.00 0.00 C ATOM 719 CG GLN A 50 -15.265 -8.254 -22.883 1.00 0.00 C ATOM 720 CD GLN A 50 -13.784 -8.409 -22.567 1.00 0.00 C ATOM 721 OE1 GLN A 50 -13.305 -9.526 -22.370 1.00 0.00 O ATOM 722 NE2 GLN A 50 -13.026 -7.351 -22.507 1.00 0.00 N ATOM 0 H GLN A 50 -17.633 -8.949 -21.007 1.00 0.00 H new ATOM 0 HA GLN A 50 -17.590 -8.851 -23.951 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -15.779 -10.062 -21.831 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -15.529 -10.285 -23.551 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -15.391 -7.827 -23.878 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -15.726 -7.562 -22.178 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -13.426 -6.427 -22.671 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -12.033 -7.447 -22.296 1.00 0.00 H new ATOM 731 N LYS A 51 -18.339 -11.140 -24.524 1.00 0.00 N ATOM 732 CA LYS A 51 -18.953 -12.417 -24.874 1.00 0.00 C ATOM 733 C LYS A 51 -18.812 -12.694 -26.370 1.00 0.00 C ATOM 734 O LYS A 51 -18.340 -13.765 -26.713 1.00 0.00 O ATOM 735 CB LYS A 51 -20.428 -12.412 -24.484 1.00 0.00 C ATOM 736 CG LYS A 51 -21.150 -11.295 -25.240 1.00 0.00 C ATOM 737 CD LYS A 51 -22.607 -11.229 -24.781 1.00 0.00 C ATOM 738 CE LYS A 51 -23.357 -10.191 -25.619 1.00 0.00 C ATOM 739 NZ LYS A 51 -22.806 -8.835 -25.338 1.00 0.00 N ATOM 0 H LYS A 51 -18.097 -10.554 -25.323 1.00 0.00 H new ATOM 0 HA LYS A 51 -18.439 -13.207 -24.326 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -20.881 -13.376 -24.718 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -20.531 -12.264 -23.409 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -20.657 -10.340 -25.058 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -21.104 -11.479 -26.313 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -23.078 -12.206 -24.886 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -22.656 -10.964 -23.725 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -23.258 -10.423 -26.679 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -24.421 -10.219 -25.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -23.462 -8.112 -25.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -22.687 -8.714 -24.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -21.884 -8.731 -25.808 1.00 0.00 H new