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+ -108:sc= 0.766 (180deg=0) USER MOD Set 1.2: A 43 TYR OH : rot 150:sc= -0.616 USER MOD Set 2.1: A 18 TYR OH : rot 180:sc= -0.0341 USER MOD Set 2.2: A 47 HIS : no HD1:sc= -0.146 X(o=-0.18,f=0.18) USER MOD Single : A 11 MET CE :methyl -156:sc= -0.135 (180deg=-2.07!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0281 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0904 K(o=-0.09,f=-2.2!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0555 K(o=-0.056,f=-1.6) USER MOD Single : A 24 ASN :FLIP amide:sc= -0.24 F(o=-3.5!,f=-0.24) USER MOD Single : A 29 GLN :FLIP amide:sc= -3.16! C(o=-4.3!,f=-3.2!) USER MOD Single : A 40 ASN : amide:sc= -6.71! C(o=-6.7!,f=-16!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0.0258 K(o=0.026,f=-2!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 7 1.433 -11.401 -7.350 1.00 0.00 N ATOM 88 CA CYS A 7 0.140 -11.833 -7.833 1.00 0.00 C ATOM 89 C CYS A 7 0.283 -13.017 -8.775 1.00 0.00 C ATOM 90 O CYS A 7 -0.484 -13.970 -8.700 1.00 0.00 O ATOM 91 CB CYS A 7 -0.614 -10.675 -8.492 1.00 0.00 C ATOM 92 SG CYS A 7 -2.317 -10.688 -7.932 1.00 0.00 S ATOM 0 HA CYS A 7 -0.451 -12.162 -6.978 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.142 -9.726 -8.238 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.574 -10.770 -9.577 1.00 0.00 H new ATOM 97 N ARG A 8 1.266 -12.906 -9.666 1.00 0.00 N ATOM 98 CA ARG A 8 1.520 -13.923 -10.684 1.00 0.00 C ATOM 99 C ARG A 8 1.969 -15.205 -10.039 1.00 0.00 C ATOM 100 O ARG A 8 1.594 -16.295 -10.474 1.00 0.00 O ATOM 101 CB ARG A 8 2.551 -13.441 -11.695 1.00 0.00 C ATOM 102 CG ARG A 8 2.682 -14.487 -12.805 1.00 0.00 C ATOM 103 CD ARG A 8 3.649 -13.977 -13.869 1.00 0.00 C ATOM 104 NE ARG A 8 4.993 -13.879 -13.315 1.00 0.00 N ATOM 105 CZ ARG A 8 5.989 -13.358 -14.020 1.00 0.00 C ATOM 106 NH1 ARG A 8 7.184 -13.286 -13.502 1.00 0.00 N ATOM 107 NH2 ARG A 8 5.773 -12.918 -15.229 1.00 0.00 N ATOM 0 H ARG A 8 1.906 -12.113 -9.703 1.00 0.00 H new ATOM 0 HA ARG A 8 0.589 -14.109 -11.220 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.248 -12.482 -12.115 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.513 -13.286 -11.207 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.042 -15.429 -12.392 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.707 -14.686 -13.249 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.648 -14.651 -14.726 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.324 -13.001 -14.230 1.00 0.00 H new ATOM 0 HE ARG A 8 5.171 -14.217 -12.369 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.352 -13.630 -12.556 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.951 -12.886 -14.043 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.838 -12.974 -15.633 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.539 -12.518 -15.770 1.00 0.00 H new ATOM 121 N ALA A 9 2.807 -15.079 -9.028 1.00 0.00 N ATOM 122 CA ALA A 9 3.364 -16.229 -8.331 1.00 0.00 C ATOM 123 C ALA A 9 2.281 -17.036 -7.642 1.00 0.00 C ATOM 124 O ALA A 9 2.547 -18.140 -7.169 1.00 0.00 O ATOM 125 CB ALA A 9 4.366 -15.728 -7.303 1.00 0.00 C ATOM 0 H ALA A 9 3.122 -14.179 -8.665 1.00 0.00 H new ATOM 0 HA ALA A 9 3.851 -16.882 -9.055 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.795 -16.576 -6.770 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.160 -15.177 -7.807 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.862 -15.071 -6.594 1.00 0.00 H new ATOM 131 N ARG A 10 1.060 -16.496 -7.544 1.00 0.00 N ATOM 132 CA ARG A 10 -0.034 -17.177 -6.866 1.00 0.00 C ATOM 133 C ARG A 10 -1.022 -17.766 -7.869 1.00 0.00 C ATOM 134 O ARG A 10 -1.885 -18.565 -7.503 1.00 0.00 O ATOM 135 CB ARG A 10 -0.754 -16.169 -5.970 1.00 0.00 C ATOM 136 CG ARG A 10 -1.895 -16.862 -5.226 1.00 0.00 C ATOM 137 CD ARG A 10 -2.446 -15.929 -4.147 1.00 0.00 C ATOM 138 NE ARG A 10 -3.418 -16.643 -3.329 1.00 0.00 N ATOM 139 CZ ARG A 10 -4.045 -16.042 -2.324 1.00 0.00 C ATOM 140 NH1 ARG A 10 -4.907 -16.706 -1.603 1.00 0.00 N ATOM 141 NH2 ARG A 10 -3.797 -14.790 -2.058 1.00 0.00 N ATOM 0 H ARG A 10 0.811 -15.585 -7.930 1.00 0.00 H new ATOM 0 HA ARG A 10 0.372 -17.996 -6.273 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.052 -15.736 -5.257 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.145 -15.348 -6.571 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.686 -17.133 -5.925 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.538 -17.787 -4.773 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.633 -15.559 -3.523 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.914 -15.060 -4.609 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.621 -17.622 -3.532 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.099 -17.686 -1.811 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.389 -16.245 -0.831 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.122 -14.273 -2.621 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.278 -14.328 -1.286 1.00 0.00 H new ATOM 155 N MET A 11 -0.906 -17.358 -9.144 1.00 0.00 N ATOM 156 CA MET A 11 -1.807 -17.833 -10.200 1.00 0.00 C ATOM 157 C MET A 11 -1.022 -18.485 -11.331 1.00 0.00 C ATOM 158 O MET A 11 0.150 -18.175 -11.542 1.00 0.00 O ATOM 159 CB MET A 11 -2.663 -16.674 -10.710 1.00 0.00 C ATOM 160 CG MET A 11 -1.774 -15.466 -11.029 1.00 0.00 C ATOM 161 SD MET A 11 -2.755 -13.949 -10.952 1.00 0.00 S ATOM 162 CE MET A 11 -4.149 -14.539 -11.935 1.00 0.00 C ATOM 0 H MET A 11 -0.196 -16.700 -9.465 1.00 0.00 H new ATOM 0 HA MET A 11 -2.469 -18.593 -9.786 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.209 -16.980 -11.602 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.405 -16.402 -9.960 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.948 -15.413 -10.320 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.336 -15.577 -12.021 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.668 -13.689 -12.378 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.785 -15.194 -12.726 1.00 0.00 H new ATOM 0 HE3 MET A 11 -4.838 -15.091 -11.295 1.00 0.00 H new ATOM 172 N THR A 12 -1.683 -19.336 -12.089 1.00 0.00 N ATOM 173 CA THR A 12 -1.037 -19.964 -13.234 1.00 0.00 C ATOM 174 C THR A 12 -0.876 -18.950 -14.370 1.00 0.00 C ATOM 175 O THR A 12 -1.542 -17.913 -14.389 1.00 0.00 O ATOM 176 CB THR A 12 -1.886 -21.135 -13.718 1.00 0.00 C ATOM 177 OG1 THR A 12 -3.249 -20.732 -13.785 1.00 0.00 O ATOM 178 CG2 THR A 12 -1.737 -22.298 -12.742 1.00 0.00 C ATOM 0 H THR A 12 -2.654 -19.609 -11.940 1.00 0.00 H new ATOM 0 HA THR A 12 -0.052 -20.322 -12.933 1.00 0.00 H new ATOM 0 HB THR A 12 -1.556 -21.449 -14.708 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.797 -21.482 -14.097 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.342 -23.139 -13.083 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.691 -22.600 -12.693 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.072 -21.988 -11.752 1.00 0.00 H new ATOM 186 N HIS A 13 0.009 -19.264 -15.319 1.00 0.00 N ATOM 187 CA HIS A 13 0.251 -18.389 -16.460 1.00 0.00 C ATOM 188 C HIS A 13 -0.982 -18.324 -17.350 1.00 0.00 C ATOM 189 O HIS A 13 -1.353 -17.245 -17.820 1.00 0.00 O ATOM 190 CB HIS A 13 1.448 -18.885 -17.271 1.00 0.00 C ATOM 191 CG HIS A 13 2.704 -18.697 -16.472 1.00 0.00 C ATOM 192 ND1 HIS A 13 3.145 -19.642 -15.563 1.00 0.00 N ATOM 193 CD2 HIS A 13 3.625 -17.680 -16.440 1.00 0.00 C ATOM 194 CE1 HIS A 13 4.289 -19.181 -15.024 1.00 0.00 C ATOM 195 NE2 HIS A 13 4.627 -17.990 -15.523 1.00 0.00 N ATOM 0 H HIS A 13 0.568 -20.117 -15.317 1.00 0.00 H new ATOM 0 HA HIS A 13 0.470 -17.390 -16.083 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.319 -19.937 -17.524 1.00 0.00 H new ATOM 0 HB3 HIS A 13 1.516 -18.337 -18.211 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.580 -16.779 -17.034 1.00 0.00 H new ATOM 0 HE1 HIS A 13 4.864 -19.710 -14.278 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.444 -17.428 -15.284 1.00 0.00 H new ATOM 203 N LYS A 14 -1.623 -19.458 -17.603 1.00 0.00 N ATOM 204 CA LYS A 14 -2.798 -19.480 -18.463 1.00 0.00 C ATOM 205 C LYS A 14 -3.894 -18.602 -17.869 1.00 0.00 C ATOM 206 O LYS A 14 -4.575 -17.873 -18.592 1.00 0.00 O ATOM 207 CB LYS A 14 -3.288 -20.917 -18.606 1.00 0.00 C ATOM 208 CG LYS A 14 -3.805 -21.402 -17.245 1.00 0.00 C ATOM 209 CD LYS A 14 -4.000 -22.918 -17.268 1.00 0.00 C ATOM 210 CE LYS A 14 -5.085 -23.284 -18.282 1.00 0.00 C ATOM 211 NZ LYS A 14 -5.568 -24.666 -18.013 1.00 0.00 N ATOM 0 H LYS A 14 -1.352 -20.367 -17.228 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.539 -19.090 -19.447 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.081 -20.973 -19.352 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.478 -21.559 -18.952 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.098 -21.130 -16.461 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.748 -20.910 -17.009 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.064 -23.411 -17.530 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.281 -23.273 -16.276 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.913 -22.578 -18.216 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.689 -23.216 -19.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.306 -24.916 -18.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.775 -25.333 -18.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.961 -24.715 -17.051 1.00 0.00 H new ATOM 225 N GLU A 15 -4.072 -18.687 -16.564 1.00 0.00 N ATOM 226 CA GLU A 15 -5.113 -17.909 -15.907 1.00 0.00 C ATOM 227 C GLU A 15 -4.770 -16.430 -15.945 1.00 0.00 C ATOM 228 O GLU A 15 -5.619 -15.590 -16.247 1.00 0.00 O ATOM 229 CB GLU A 15 -5.259 -18.375 -14.460 1.00 0.00 C ATOM 230 CG GLU A 15 -6.453 -17.672 -13.816 1.00 0.00 C ATOM 231 CD GLU A 15 -6.628 -18.152 -12.381 1.00 0.00 C ATOM 232 OE1 GLU A 15 -6.050 -19.171 -12.042 1.00 0.00 O ATOM 233 OE2 GLU A 15 -7.339 -17.492 -11.641 1.00 0.00 O ATOM 0 H GLU A 15 -3.519 -19.277 -15.942 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.056 -18.059 -16.433 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.399 -19.456 -14.427 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.349 -18.154 -13.902 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.302 -16.593 -13.831 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.358 -17.875 -14.389 1.00 0.00 H new ATOM 240 N PHE A 16 -3.520 -16.125 -15.637 1.00 0.00 N ATOM 241 CA PHE A 16 -3.064 -14.746 -15.637 1.00 0.00 C ATOM 242 C PHE A 16 -3.209 -14.106 -17.008 1.00 0.00 C ATOM 243 O PHE A 16 -3.719 -12.990 -17.118 1.00 0.00 O ATOM 244 CB PHE A 16 -1.599 -14.658 -15.220 1.00 0.00 C ATOM 245 CG PHE A 16 -1.162 -13.207 -15.201 1.00 0.00 C ATOM 246 CD1 PHE A 16 -0.375 -12.697 -16.243 1.00 0.00 C ATOM 247 CD2 PHE A 16 -1.538 -12.375 -14.139 1.00 0.00 C ATOM 248 CE1 PHE A 16 0.036 -11.357 -16.221 1.00 0.00 C ATOM 249 CE2 PHE A 16 -1.128 -11.035 -14.119 1.00 0.00 C ATOM 250 CZ PHE A 16 -0.340 -10.527 -15.159 1.00 0.00 C ATOM 0 H PHE A 16 -2.807 -16.810 -15.385 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.690 -14.211 -14.923 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.464 -15.102 -14.234 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.978 -15.226 -15.913 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.085 -13.337 -17.063 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -2.144 -12.766 -13.335 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.643 -10.965 -17.024 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -1.420 -10.394 -13.301 1.00 0.00 H new ATOM 0 HZ PHE A 16 -0.022 -9.495 -15.142 1.00 0.00 H new ATOM 260 N ASN A 17 -2.810 -14.815 -18.066 1.00 0.00 N ATOM 261 CA ASN A 17 -2.947 -14.308 -19.420 1.00 0.00 C ATOM 262 C ASN A 17 -4.418 -14.105 -19.772 1.00 0.00 C ATOM 263 O ASN A 17 -4.768 -13.119 -20.422 1.00 0.00 O ATOM 264 CB ASN A 17 -2.304 -15.280 -20.406 1.00 0.00 C ATOM 265 CG ASN A 17 -0.789 -15.209 -20.277 1.00 0.00 C ATOM 266 OD1 ASN A 17 -0.254 -14.229 -19.758 1.00 0.00 O ATOM 267 ND2 ASN A 17 -0.061 -16.195 -20.716 1.00 0.00 N ATOM 0 H ASN A 17 -2.390 -15.742 -18.004 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.441 -13.345 -19.483 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.649 -16.295 -20.209 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.605 -15.033 -21.424 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.955 -16.157 -20.630 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.506 -17.006 -21.146 1.00 0.00 H new ATOM 274 N TYR A 18 -5.281 -15.048 -19.385 1.00 0.00 N ATOM 275 CA TYR A 18 -6.698 -14.977 -19.715 1.00 0.00 C ATOM 276 C TYR A 18 -7.354 -13.742 -19.133 1.00 0.00 C ATOM 277 O TYR A 18 -8.007 -12.957 -19.829 1.00 0.00 O ATOM 278 CB TYR A 18 -7.397 -16.245 -19.208 1.00 0.00 C ATOM 279 CG TYR A 18 -8.889 -16.112 -19.414 1.00 0.00 C ATOM 280 CD1 TYR A 18 -9.656 -15.406 -18.483 1.00 0.00 C ATOM 281 CD2 TYR A 18 -9.501 -16.685 -20.535 1.00 0.00 C ATOM 282 CE1 TYR A 18 -11.035 -15.268 -18.672 1.00 0.00 C ATOM 283 CE2 TYR A 18 -10.883 -16.549 -20.723 1.00 0.00 C ATOM 284 CZ TYR A 18 -11.648 -15.840 -19.793 1.00 0.00 C ATOM 285 OH TYR A 18 -13.009 -15.703 -19.978 1.00 0.00 O ATOM 0 H TYR A 18 -5.018 -15.870 -18.841 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.795 -14.908 -20.799 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -7.022 -17.118 -19.741 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -7.177 -16.397 -18.151 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -9.183 -14.967 -17.617 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -8.909 -17.231 -21.254 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -11.627 -14.720 -17.953 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -11.357 -16.992 -21.586 1.00 0.00 H new ATOM 0 HH TYR A 18 -13.274 -16.158 -20.805 1.00 0.00 H new ATOM 295 N LYS A 19 -7.176 -13.592 -17.833 1.00 0.00 N ATOM 296 CA LYS A 19 -7.745 -12.489 -17.102 1.00 0.00 C ATOM 297 C LYS A 19 -7.172 -11.168 -17.582 1.00 0.00 C ATOM 298 O LYS A 19 -7.866 -10.159 -17.666 1.00 0.00 O ATOM 299 CB LYS A 19 -7.470 -12.643 -15.600 1.00 0.00 C ATOM 300 CG LYS A 19 -7.993 -13.992 -15.073 1.00 0.00 C ATOM 301 CD LYS A 19 -9.511 -13.938 -14.873 1.00 0.00 C ATOM 302 CE LYS A 19 -9.995 -15.274 -14.311 1.00 0.00 C ATOM 303 NZ LYS A 19 -11.473 -15.224 -14.148 1.00 0.00 N ATOM 0 H LYS A 19 -6.631 -14.236 -17.259 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.821 -12.494 -17.277 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.399 -12.568 -15.414 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.946 -11.828 -15.055 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.741 -14.786 -15.776 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.504 -14.235 -14.129 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.771 -13.128 -14.191 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.007 -13.728 -15.821 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.718 -16.087 -14.982 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.517 -15.474 -13.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.709 -15.170 -13.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.848 -14.386 -14.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.897 -16.081 -14.557 1.00 0.00 H new ATOM 317 N SER A 20 -5.879 -11.178 -17.876 1.00 0.00 N ATOM 318 CA SER A 20 -5.220 -9.970 -18.324 1.00 0.00 C ATOM 319 C SER A 20 -5.861 -9.421 -19.599 1.00 0.00 C ATOM 320 O SER A 20 -6.113 -8.223 -19.740 1.00 0.00 O ATOM 321 CB SER A 20 -3.724 -10.203 -18.526 1.00 0.00 C ATOM 322 OG SER A 20 -3.112 -8.984 -18.927 1.00 0.00 O ATOM 0 H SER A 20 -5.277 -11.999 -17.812 1.00 0.00 H new ATOM 0 HA SER A 20 -5.345 -9.221 -17.542 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.272 -10.564 -17.602 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.562 -10.971 -19.282 1.00 0.00 H new ATOM 0 HG SER A 20 -2.151 -9.127 -19.057 1.00 0.00 H new ATOM 328 N ASN A 21 -6.160 -10.363 -20.494 1.00 0.00 N ATOM 329 CA ASN A 21 -6.824 -10.060 -21.752 1.00 0.00 C ATOM 330 C ASN A 21 -8.212 -9.482 -21.488 1.00 0.00 C ATOM 331 O ASN A 21 -8.655 -8.584 -22.202 1.00 0.00 O ATOM 332 CB ASN A 21 -6.949 -11.313 -22.622 1.00 0.00 C ATOM 333 CG ASN A 21 -7.657 -10.964 -23.930 1.00 0.00 C ATOM 334 OD1 ASN A 21 -7.567 -9.826 -24.395 1.00 0.00 O ATOM 335 ND2 ASN A 21 -8.361 -11.869 -24.551 1.00 0.00 N ATOM 0 H ASN A 21 -5.948 -11.352 -20.364 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.219 -9.326 -22.284 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.961 -11.723 -22.830 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.507 -12.083 -22.089 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.838 -11.635 -25.422 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.435 -12.811 -24.166 1.00 0.00 H new ATOM 342 N VAL A 22 -8.890 -9.991 -20.458 1.00 0.00 N ATOM 343 CA VAL A 22 -10.225 -9.507 -20.102 1.00 0.00 C ATOM 344 C VAL A 22 -10.164 -8.047 -19.670 1.00 0.00 C ATOM 345 O VAL A 22 -10.959 -7.222 -20.127 1.00 0.00 O ATOM 346 CB VAL A 22 -10.804 -10.354 -18.969 1.00 0.00 C ATOM 347 CG1 VAL A 22 -12.142 -9.761 -18.512 1.00 0.00 C ATOM 348 CG2 VAL A 22 -11.018 -11.785 -19.472 1.00 0.00 C ATOM 0 H VAL A 22 -8.538 -10.736 -19.857 1.00 0.00 H new ATOM 0 HA VAL A 22 -10.868 -9.589 -20.978 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.112 -10.361 -18.127 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -12.552 -10.367 -17.704 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.986 -8.742 -18.158 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -12.840 -9.751 -19.349 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -11.431 -12.395 -18.669 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -11.711 -11.775 -20.313 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -10.064 -12.204 -19.793 1.00 0.00 H new ATOM 358 N CYS A 23 -9.210 -7.734 -18.791 1.00 0.00 N ATOM 359 CA CYS A 23 -9.043 -6.372 -18.306 1.00 0.00 C ATOM 360 C CYS A 23 -8.565 -5.472 -19.439 1.00 0.00 C ATOM 361 O CYS A 23 -9.030 -4.333 -19.548 1.00 0.00 O ATOM 362 CB CYS A 23 -8.013 -6.304 -17.174 1.00 0.00 C ATOM 363 SG CYS A 23 -8.691 -6.952 -15.630 1.00 0.00 S ATOM 0 H CYS A 23 -8.546 -8.405 -18.405 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.010 -6.038 -17.931 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.126 -6.874 -17.452 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -7.696 -5.271 -17.029 1.00 0.00 H new ATOM 368 N ASN A 24 -7.657 -5.927 -20.284 1.00 0.00 N ATOM 369 CA ASN A 24 -7.170 -5.104 -21.361 1.00 0.00 C ATOM 370 C ASN A 24 -8.307 -4.778 -22.317 1.00 0.00 C ATOM 371 O ASN A 24 -8.293 -3.727 -22.964 1.00 0.00 O ATOM 372 CB ASN A 24 -6.056 -5.822 -22.101 1.00 0.00 C ATOM 373 CG ASN A 24 -4.845 -5.964 -21.192 1.00 0.00 C ATOM 374 OD1 ASN A 24 -4.800 -5.301 -20.069 1.00 0.00 O flip ATOM 375 ND2 ASN A 24 -3.924 -6.713 -21.503 1.00 0.00 N flip ATOM 0 H ASN A 24 -7.247 -6.860 -20.240 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.776 -4.175 -20.949 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.397 -6.805 -22.425 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.786 -5.266 -22.999 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.962 -7.230 -22.381 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.121 -6.818 -20.883 1.00 0.00 H new ATOM 382 N GLY A 25 -9.323 -5.661 -22.427 1.00 0.00 N ATOM 383 CA GLY A 25 -10.431 -5.388 -23.324 1.00 0.00 C ATOM 384 C GLY A 25 -11.476 -4.526 -22.650 1.00 0.00 C ATOM 385 O GLY A 25 -12.553 -4.318 -23.202 1.00 0.00 O ATOM 0 H GLY A 25 -9.386 -6.541 -21.915 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.063 -4.887 -24.219 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.882 -6.326 -23.647 1.00 0.00 H new ATOM 389 N CYS A 26 -11.198 -4.085 -21.411 1.00 0.00 N ATOM 390 CA CYS A 26 -12.174 -3.334 -20.646 1.00 0.00 C ATOM 391 C CYS A 26 -12.245 -1.889 -21.063 1.00 0.00 C ATOM 392 O CYS A 26 -13.325 -1.309 -21.002 1.00 0.00 O ATOM 393 CB CYS A 26 -11.907 -3.403 -19.146 1.00 0.00 C ATOM 394 SG CYS A 26 -13.301 -2.585 -18.317 1.00 0.00 S ATOM 0 H CYS A 26 -10.311 -4.240 -20.933 1.00 0.00 H new ATOM 0 HA CYS A 26 -13.132 -3.808 -20.860 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.818 -4.439 -18.818 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.968 -2.908 -18.899 1.00 0.00 H new ATOM 399 N GLY A 27 -11.171 -1.291 -21.579 1.00 0.00 N ATOM 400 CA GLY A 27 -11.218 0.068 -22.053 1.00 0.00 C ATOM 401 C GLY A 27 -10.167 0.928 -21.344 1.00 0.00 C ATOM 402 O GLY A 27 -8.980 0.612 -21.391 1.00 0.00 O ATOM 0 H GLY A 27 -10.260 -1.739 -21.674 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -11.046 0.089 -23.129 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.211 0.484 -21.881 1.00 0.00 H new ATOM 406 N ASP A 28 -10.599 2.006 -20.683 1.00 0.00 N ATOM 407 CA ASP A 28 -9.672 2.892 -19.957 1.00 0.00 C ATOM 408 C ASP A 28 -9.639 2.491 -18.476 1.00 0.00 C ATOM 409 O ASP A 28 -9.086 3.209 -17.641 1.00 0.00 O ATOM 410 CB ASP A 28 -10.145 4.332 -20.112 1.00 0.00 C ATOM 411 CG ASP A 28 -9.965 4.781 -21.557 1.00 0.00 C ATOM 412 OD1 ASP A 28 -9.241 4.112 -22.277 1.00 0.00 O ATOM 413 OD2 ASP A 28 -10.560 5.779 -21.927 1.00 0.00 O ATOM 0 H ASP A 28 -11.578 2.289 -20.633 1.00 0.00 H new ATOM 0 HA ASP A 28 -8.665 2.801 -20.364 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -11.193 4.413 -19.824 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.580 4.984 -19.446 1.00 0.00 H new ATOM 418 N GLN A 29 -10.208 1.342 -18.152 1.00 0.00 N ATOM 419 CA GLN A 29 -10.209 0.866 -16.768 1.00 0.00 C ATOM 420 C GLN A 29 -9.134 -0.189 -16.579 1.00 0.00 C ATOM 421 O GLN A 29 -9.094 -0.877 -15.555 1.00 0.00 O ATOM 422 CB GLN A 29 -11.572 0.305 -16.380 1.00 0.00 C ATOM 423 CG GLN A 29 -12.661 1.317 -16.735 1.00 0.00 C ATOM 424 CD GLN A 29 -12.902 1.311 -18.241 1.00 0.00 C ATOM 425 OE1 GLN A 29 -13.087 2.439 -18.872 1.00 0.00 O flip ATOM 426 NE2 GLN A 29 -12.922 0.247 -18.860 1.00 0.00 N flip ATOM 0 H GLN A 29 -10.672 0.723 -18.817 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.996 1.714 -16.117 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -11.751 -0.636 -16.901 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.597 0.088 -15.312 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -13.584 1.071 -16.209 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.364 2.314 -16.409 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.777 -0.633 -18.366 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -13.083 0.246 -19.867 1.00 0.00 H new ATOM 435 N VAL A 30 -8.287 -0.342 -17.592 1.00 0.00 N ATOM 436 CA VAL A 30 -7.236 -1.351 -17.545 1.00 0.00 C ATOM 437 C VAL A 30 -6.552 -1.364 -16.205 1.00 0.00 C ATOM 438 O VAL A 30 -6.384 -2.425 -15.605 1.00 0.00 O ATOM 439 CB VAL A 30 -6.177 -1.096 -18.615 1.00 0.00 C ATOM 440 CG1 VAL A 30 -5.313 -2.340 -18.806 1.00 0.00 C ATOM 441 CG2 VAL A 30 -6.858 -0.725 -19.922 1.00 0.00 C ATOM 0 H VAL A 30 -8.307 0.214 -18.447 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.719 -2.312 -17.723 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.535 -0.274 -18.298 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.561 -2.147 -19.571 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.819 -2.588 -17.866 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.941 -3.175 -19.117 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.103 -0.543 -20.687 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.506 -1.542 -20.239 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.454 0.176 -19.779 1.00 0.00 H new ATOM 451 N ALA A 31 -6.104 -0.200 -15.730 1.00 0.00 N ATOM 452 CA ALA A 31 -5.394 -0.144 -14.482 1.00 0.00 C ATOM 453 C ALA A 31 -6.276 -0.488 -13.302 1.00 0.00 C ATOM 454 O ALA A 31 -5.850 -1.187 -12.393 1.00 0.00 O ATOM 455 CB ALA A 31 -4.668 1.193 -14.283 1.00 0.00 C ATOM 0 H ALA A 31 -6.226 0.699 -16.196 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.625 -0.915 -14.534 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.147 1.185 -13.326 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.947 1.339 -15.087 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.394 2.006 -14.294 1.00 0.00 H new ATOM 461 N ALA A 32 -7.523 -0.007 -13.313 1.00 0.00 N ATOM 462 CA ALA A 32 -8.453 -0.288 -12.240 1.00 0.00 C ATOM 463 C ALA A 32 -8.757 -1.781 -12.198 1.00 0.00 C ATOM 464 O ALA A 32 -8.848 -2.397 -11.134 1.00 0.00 O ATOM 465 CB ALA A 32 -9.757 0.471 -12.513 1.00 0.00 C ATOM 0 H ALA A 32 -7.902 0.578 -14.058 1.00 0.00 H new ATOM 0 HA ALA A 32 -8.019 0.022 -11.289 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -10.469 0.270 -11.713 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -9.553 1.541 -12.557 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -10.177 0.143 -13.464 1.00 0.00 H new ATOM 471 N CYS A 33 -8.905 -2.322 -13.401 1.00 0.00 N ATOM 472 CA CYS A 33 -9.214 -3.735 -13.556 1.00 0.00 C ATOM 473 C CYS A 33 -8.061 -4.599 -13.094 1.00 0.00 C ATOM 474 O CYS A 33 -8.251 -5.690 -12.556 1.00 0.00 O ATOM 475 CB CYS A 33 -9.566 -4.064 -15.011 1.00 0.00 C ATOM 476 SG CYS A 33 -10.234 -5.744 -15.148 1.00 0.00 S ATOM 0 H CYS A 33 -8.817 -1.807 -14.277 1.00 0.00 H new ATOM 0 HA CYS A 33 -10.080 -3.951 -12.931 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.296 -3.346 -15.384 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -8.677 -3.969 -15.635 1.00 0.00 H new ATOM 481 N GLU A 34 -6.846 -4.087 -13.319 1.00 0.00 N ATOM 482 CA GLU A 34 -5.627 -4.785 -12.951 1.00 0.00 C ATOM 483 C GLU A 34 -5.309 -4.593 -11.486 1.00 0.00 C ATOM 484 O GLU A 34 -4.432 -5.281 -10.951 1.00 0.00 O ATOM 485 CB GLU A 34 -4.456 -4.262 -13.793 1.00 0.00 C ATOM 486 CG GLU A 34 -4.456 -4.901 -15.182 1.00 0.00 C ATOM 487 CD GLU A 34 -3.597 -4.100 -16.138 1.00 0.00 C ATOM 488 OE1 GLU A 34 -2.978 -3.147 -15.694 1.00 0.00 O ATOM 489 OE2 GLU A 34 -3.564 -4.459 -17.300 1.00 0.00 O ATOM 0 H GLU A 34 -6.689 -3.181 -13.760 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.777 -5.848 -13.138 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.525 -3.178 -13.887 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -3.514 -4.479 -13.288 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.082 -5.923 -15.118 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.476 -4.958 -15.562 1.00 0.00 H new ATOM 496 N ALA A 35 -5.927 -3.603 -10.834 1.00 0.00 N ATOM 497 CA ALA A 35 -5.641 -3.243 -9.448 1.00 0.00 C ATOM 498 C ALA A 35 -5.619 -4.427 -8.517 1.00 0.00 C ATOM 499 O ALA A 35 -4.633 -4.665 -7.818 1.00 0.00 O ATOM 500 CB ALA A 35 -6.754 -2.347 -8.942 1.00 0.00 C ATOM 0 H ALA A 35 -6.649 -3.024 -11.263 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.659 -2.770 -9.451 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.555 -2.069 -7.907 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -6.805 -1.448 -9.556 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.704 -2.879 -8.999 1.00 0.00 H new ATOM 506 N GLU A 36 -6.738 -5.140 -8.475 1.00 0.00 N ATOM 507 CA GLU A 36 -6.845 -6.262 -7.560 1.00 0.00 C ATOM 508 C GLU A 36 -6.667 -7.599 -8.269 1.00 0.00 C ATOM 509 O GLU A 36 -7.397 -8.549 -7.997 1.00 0.00 O ATOM 510 CB GLU A 36 -8.179 -6.227 -6.842 1.00 0.00 C ATOM 511 CG GLU A 36 -8.287 -4.923 -6.039 1.00 0.00 C ATOM 512 CD GLU A 36 -7.311 -4.928 -4.863 1.00 0.00 C ATOM 513 OE1 GLU A 36 -6.728 -5.968 -4.602 1.00 0.00 O ATOM 514 OE2 GLU A 36 -7.168 -3.892 -4.239 1.00 0.00 O ATOM 0 H GLU A 36 -7.563 -4.966 -9.049 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.038 -6.167 -6.833 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.995 -6.293 -7.562 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.270 -7.086 -6.177 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.077 -4.073 -6.688 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.306 -4.800 -5.672 1.00 0.00 H new ATOM 521 N CYS A 37 -5.723 -7.670 -9.206 1.00 0.00 N ATOM 522 CA CYS A 37 -5.515 -8.903 -9.950 1.00 0.00 C ATOM 523 C CYS A 37 -6.829 -9.336 -10.584 1.00 0.00 C ATOM 524 O CYS A 37 -7.165 -10.520 -10.616 1.00 0.00 O ATOM 525 CB CYS A 37 -4.942 -10.018 -9.045 1.00 0.00 C ATOM 526 SG CYS A 37 -3.352 -10.579 -9.649 1.00 0.00 S ATOM 0 H CYS A 37 -5.103 -6.902 -9.462 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.781 -8.720 -10.735 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.838 -9.646 -8.026 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.638 -10.856 -9.009 1.00 0.00 H new ATOM 531 N PHE A 38 -7.566 -8.391 -11.127 1.00 0.00 N ATOM 532 CA PHE A 38 -8.815 -8.693 -11.792 1.00 0.00 C ATOM 533 C PHE A 38 -9.881 -9.077 -10.791 1.00 0.00 C ATOM 534 O PHE A 38 -10.970 -9.491 -11.183 1.00 0.00 O ATOM 535 CB PHE A 38 -8.616 -9.788 -12.874 1.00 0.00 C ATOM 536 CG PHE A 38 -7.163 -9.821 -13.314 1.00 0.00 C ATOM 537 CD1 PHE A 38 -6.435 -11.023 -13.305 1.00 0.00 C ATOM 538 CD2 PHE A 38 -6.545 -8.647 -13.716 1.00 0.00 C ATOM 539 CE1 PHE A 38 -5.097 -11.030 -13.715 1.00 0.00 C ATOM 540 CE2 PHE A 38 -5.215 -8.665 -14.122 1.00 0.00 C ATOM 541 CZ PHE A 38 -4.492 -9.851 -14.121 1.00 0.00 C ATOM 0 H PHE A 38 -7.320 -7.401 -11.121 1.00 0.00 H new ATOM 0 HA PHE A 38 -9.158 -7.793 -12.301 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -8.907 -10.761 -12.477 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -9.260 -9.587 -13.730 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -6.907 -11.939 -12.982 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -7.096 -7.718 -13.714 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.536 -11.953 -13.715 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -4.740 -7.749 -14.441 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.459 -9.854 -14.436 1.00 0.00 H new ATOM 551 N ARG A 39 -9.580 -8.927 -9.495 1.00 0.00 N ATOM 552 CA ARG A 39 -10.519 -9.238 -8.427 1.00 0.00 C ATOM 553 C ARG A 39 -11.212 -7.949 -7.988 1.00 0.00 C ATOM 554 O ARG A 39 -10.905 -7.379 -6.945 1.00 0.00 O ATOM 555 CB ARG A 39 -9.775 -9.883 -7.251 1.00 0.00 C ATOM 556 CG ARG A 39 -10.772 -10.547 -6.320 1.00 0.00 C ATOM 557 CD ARG A 39 -10.027 -11.194 -5.154 1.00 0.00 C ATOM 558 NE ARG A 39 -9.392 -10.173 -4.327 1.00 0.00 N ATOM 559 CZ ARG A 39 -8.619 -10.505 -3.301 1.00 0.00 C ATOM 560 NH1 ARG A 39 -8.061 -9.574 -2.575 1.00 0.00 N ATOM 561 NH2 ARG A 39 -8.416 -11.762 -3.018 1.00 0.00 N ATOM 0 H ARG A 39 -8.677 -8.586 -9.165 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.269 -9.944 -8.782 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -9.060 -10.619 -7.619 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -9.205 -9.128 -6.710 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -11.484 -9.811 -5.947 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -11.346 -11.299 -6.861 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -10.721 -11.780 -4.551 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -9.273 -11.884 -5.534 1.00 0.00 H new ATOM 0 HE ARG A 39 -9.545 -9.188 -4.541 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -8.219 -8.591 -2.797 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.467 -9.830 -1.786 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -8.851 -12.489 -3.585 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -7.822 -12.018 -2.229 1.00 0.00 H new ATOM 575 N ASN A 40 -12.156 -7.525 -8.806 1.00 0.00 N ATOM 576 CA ASN A 40 -12.909 -6.304 -8.516 1.00 0.00 C ATOM 577 C ASN A 40 -14.201 -6.276 -9.309 1.00 0.00 C ATOM 578 O ASN A 40 -14.423 -7.107 -10.193 1.00 0.00 O ATOM 579 CB ASN A 40 -12.038 -5.087 -8.836 1.00 0.00 C ATOM 580 CG ASN A 40 -11.829 -4.962 -10.329 1.00 0.00 C ATOM 581 OD1 ASN A 40 -12.162 -5.868 -11.085 1.00 0.00 O ATOM 582 ND2 ASN A 40 -11.270 -3.889 -10.798 1.00 0.00 N ATOM 0 H ASN A 40 -12.423 -7.997 -9.670 1.00 0.00 H new ATOM 0 HA ASN A 40 -13.172 -6.281 -7.459 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -12.511 -4.183 -8.452 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -11.075 -5.180 -8.335 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -11.106 -3.796 -11.800 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -10.995 -3.138 -10.164 1.00 0.00 H new ATOM 589 N ASP A 41 -15.071 -5.321 -8.973 1.00 0.00 N ATOM 590 CA ASP A 41 -16.352 -5.224 -9.649 1.00 0.00 C ATOM 591 C ASP A 41 -16.129 -4.799 -11.089 1.00 0.00 C ATOM 592 O ASP A 41 -16.873 -5.235 -11.962 1.00 0.00 O ATOM 593 CB ASP A 41 -17.261 -4.225 -8.921 1.00 0.00 C ATOM 594 CG ASP A 41 -18.560 -4.002 -9.688 1.00 0.00 C ATOM 595 OD1 ASP A 41 -19.254 -3.053 -9.359 1.00 0.00 O ATOM 596 OD2 ASP A 41 -18.842 -4.777 -10.585 1.00 0.00 O ATOM 0 H ASP A 41 -14.911 -4.619 -8.250 1.00 0.00 H new ATOM 0 HA ASP A 41 -16.844 -6.197 -9.639 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -17.485 -4.595 -7.921 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -16.739 -3.276 -8.800 1.00 0.00 H new ATOM 601 N VAL A 42 -15.115 -3.985 -11.391 1.00 0.00 N ATOM 602 CA VAL A 42 -14.860 -3.584 -12.756 1.00 0.00 C ATOM 603 C VAL A 42 -14.553 -4.804 -13.604 1.00 0.00 C ATOM 604 O VAL A 42 -15.067 -4.950 -14.716 1.00 0.00 O ATOM 605 CB VAL A 42 -13.708 -2.579 -12.800 1.00 0.00 C ATOM 606 CG1 VAL A 42 -13.186 -2.426 -14.219 1.00 0.00 C ATOM 607 CG2 VAL A 42 -14.168 -1.212 -12.286 1.00 0.00 C ATOM 0 H VAL A 42 -14.466 -3.598 -10.706 1.00 0.00 H new ATOM 0 HA VAL A 42 -15.748 -3.100 -13.163 1.00 0.00 H new ATOM 0 HB VAL A 42 -12.910 -2.957 -12.161 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -12.367 -1.707 -14.230 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -12.828 -3.390 -14.581 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -13.989 -2.071 -14.866 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -13.335 -0.510 -12.325 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -14.982 -0.844 -12.910 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -14.514 -1.308 -11.257 1.00 0.00 H new ATOM 617 N TYR A 43 -13.727 -5.702 -13.070 1.00 0.00 N ATOM 618 CA TYR A 43 -13.382 -6.916 -13.769 1.00 0.00 C ATOM 619 C TYR A 43 -14.655 -7.644 -14.112 1.00 0.00 C ATOM 620 O TYR A 43 -14.845 -8.069 -15.249 1.00 0.00 O ATOM 621 CB TYR A 43 -12.498 -7.812 -12.868 1.00 0.00 C ATOM 622 CG TYR A 43 -12.378 -9.203 -13.456 1.00 0.00 C ATOM 623 CD1 TYR A 43 -13.006 -10.289 -12.824 1.00 0.00 C ATOM 624 CD2 TYR A 43 -11.659 -9.405 -14.635 1.00 0.00 C ATOM 625 CE1 TYR A 43 -12.911 -11.569 -13.374 1.00 0.00 C ATOM 626 CE2 TYR A 43 -11.561 -10.690 -15.181 1.00 0.00 C ATOM 627 CZ TYR A 43 -12.189 -11.769 -14.551 1.00 0.00 C ATOM 628 OH TYR A 43 -12.102 -13.032 -15.096 1.00 0.00 O ATOM 0 H TYR A 43 -13.289 -5.602 -12.154 1.00 0.00 H new ATOM 0 HA TYR A 43 -12.827 -6.677 -14.676 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -11.508 -7.368 -12.764 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -12.928 -7.869 -11.868 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -13.563 -10.134 -11.912 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -11.179 -8.571 -15.125 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -13.396 -12.403 -12.889 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -11.000 -10.848 -16.090 1.00 0.00 H new ATOM 0 HH TYR A 43 -12.016 -12.963 -16.070 1.00 0.00 H new ATOM 638 N THR A 44 -15.526 -7.798 -13.134 1.00 0.00 N ATOM 639 CA THR A 44 -16.769 -8.497 -13.383 1.00 0.00 C ATOM 640 C THR A 44 -17.571 -7.842 -14.506 1.00 0.00 C ATOM 641 O THR A 44 -17.968 -8.504 -15.447 1.00 0.00 O ATOM 642 CB THR A 44 -17.612 -8.609 -12.107 1.00 0.00 C ATOM 643 OG1 THR A 44 -16.932 -9.446 -11.184 1.00 0.00 O ATOM 644 CG2 THR A 44 -18.987 -9.208 -12.441 1.00 0.00 C ATOM 0 H THR A 44 -15.401 -7.457 -12.181 1.00 0.00 H new ATOM 0 HA THR A 44 -16.509 -9.505 -13.706 1.00 0.00 H new ATOM 0 HB THR A 44 -17.758 -7.620 -11.672 1.00 0.00 H new ATOM 0 HG1 THR A 44 -17.461 -9.524 -10.362 1.00 0.00 H new ATOM 0 HG21 THR A 44 -19.581 -9.285 -11.530 1.00 0.00 H new ATOM 0 HG22 THR A 44 -19.500 -8.565 -13.156 1.00 0.00 H new ATOM 0 HG23 THR A 44 -18.856 -10.200 -12.874 1.00 0.00 H new ATOM 652 N ALA A 45 -17.763 -6.523 -14.405 1.00 0.00 N ATOM 653 CA ALA A 45 -18.472 -5.674 -15.371 1.00 0.00 C ATOM 654 C ALA A 45 -17.844 -5.832 -16.752 1.00 0.00 C ATOM 655 O ALA A 45 -18.528 -6.007 -17.753 1.00 0.00 O ATOM 656 CB ALA A 45 -18.261 -4.242 -14.856 1.00 0.00 C ATOM 0 H ALA A 45 -17.411 -5.991 -13.609 1.00 0.00 H new ATOM 0 HA ALA A 45 -19.528 -5.930 -15.461 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -18.760 -3.538 -15.522 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -18.678 -4.151 -13.853 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -17.194 -4.019 -14.827 1.00 0.00 H new ATOM 662 N CYS A 46 -16.502 -5.780 -16.776 1.00 0.00 N ATOM 663 CA CYS A 46 -15.781 -5.921 -18.040 1.00 0.00 C ATOM 664 C CYS A 46 -15.923 -7.350 -18.570 1.00 0.00 C ATOM 665 O CYS A 46 -16.153 -7.577 -19.761 1.00 0.00 O ATOM 666 CB CYS A 46 -14.291 -5.508 -17.888 1.00 0.00 C ATOM 667 SG CYS A 46 -14.210 -3.899 -17.068 1.00 0.00 S ATOM 0 H CYS A 46 -15.912 -5.645 -15.955 1.00 0.00 H new ATOM 0 HA CYS A 46 -16.223 -5.244 -18.771 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -13.750 -6.255 -17.307 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -13.812 -5.457 -18.866 1.00 0.00 H new ATOM 672 N HIS A 47 -15.772 -8.316 -17.665 1.00 0.00 N ATOM 673 CA HIS A 47 -15.853 -9.720 -18.038 1.00 0.00 C ATOM 674 C HIS A 47 -17.258 -10.083 -18.477 1.00 0.00 C ATOM 675 O HIS A 47 -17.441 -10.788 -19.470 1.00 0.00 O ATOM 676 CB HIS A 47 -15.425 -10.600 -16.860 1.00 0.00 C ATOM 677 CG HIS A 47 -15.337 -12.030 -17.306 1.00 0.00 C ATOM 678 ND1 HIS A 47 -15.028 -12.377 -18.610 1.00 0.00 N ATOM 679 CD2 HIS A 47 -15.513 -13.212 -16.633 1.00 0.00 C ATOM 680 CE1 HIS A 47 -15.029 -13.719 -18.682 1.00 0.00 C ATOM 681 NE2 HIS A 47 -15.318 -14.279 -17.504 1.00 0.00 N ATOM 0 H HIS A 47 -15.594 -8.150 -16.675 1.00 0.00 H new ATOM 0 HA HIS A 47 -15.179 -9.892 -18.877 1.00 0.00 H new ATOM 0 HB2 HIS A 47 -14.460 -10.268 -16.477 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -16.141 -10.506 -16.044 1.00 0.00 H new ATOM 0 HD2 HIS A 47 -15.765 -13.301 -15.586 1.00 0.00 H new ATOM 0 HE1 HIS A 47 -14.821 -14.277 -19.583 1.00 0.00 H new ATOM 0 HE2 HIS A 47 -15.382 -15.274 -17.290 1.00 0.00 H new ATOM 689 N GLU A 48 -18.251 -9.604 -17.739 1.00 0.00 N ATOM 690 CA GLU A 48 -19.638 -9.882 -18.048 1.00 0.00 C ATOM 691 C GLU A 48 -20.051 -9.169 -19.327 1.00 0.00 C ATOM 692 O GLU A 48 -20.977 -9.600 -20.016 1.00 0.00 O ATOM 693 CB GLU A 48 -20.532 -9.458 -16.890 1.00 0.00 C ATOM 694 CG GLU A 48 -20.146 -10.247 -15.619 1.00 0.00 C ATOM 695 CD GLU A 48 -20.754 -11.648 -15.635 1.00 0.00 C ATOM 696 OE1 GLU A 48 -20.242 -12.492 -14.914 1.00 0.00 O ATOM 697 OE2 GLU A 48 -21.712 -11.859 -16.356 1.00 0.00 O ATOM 0 H GLU A 48 -18.114 -9.017 -16.916 1.00 0.00 H new ATOM 0 HA GLU A 48 -19.752 -10.955 -18.200 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -20.429 -8.388 -16.711 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -21.577 -9.640 -17.139 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -19.061 -10.319 -15.548 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -20.488 -9.709 -14.735 1.00 0.00 H new ATOM 704 N ALA A 49 -19.372 -8.059 -19.625 1.00 0.00 N ATOM 705 CA ALA A 49 -19.683 -7.267 -20.803 1.00 0.00 C ATOM 706 C ALA A 49 -19.119 -7.918 -22.051 1.00 0.00 C ATOM 707 O ALA A 49 -19.612 -7.683 -23.154 1.00 0.00 O ATOM 708 CB ALA A 49 -19.094 -5.861 -20.650 1.00 0.00 C ATOM 0 H ALA A 49 -18.604 -7.693 -19.062 1.00 0.00 H new ATOM 0 HA ALA A 49 -20.767 -7.204 -20.901 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -19.329 -5.270 -21.535 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -19.521 -5.381 -19.769 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -18.012 -5.930 -20.537 1.00 0.00 H new ATOM 714 N GLN A 50 -18.089 -8.751 -21.881 1.00 0.00 N ATOM 715 CA GLN A 50 -17.486 -9.438 -23.024 1.00 0.00 C ATOM 716 C GLN A 50 -18.161 -10.790 -23.225 1.00 0.00 C ATOM 717 O GLN A 50 -18.347 -11.558 -22.278 1.00 0.00 O ATOM 718 CB GLN A 50 -15.984 -9.598 -22.799 1.00 0.00 C ATOM 719 CG GLN A 50 -15.315 -8.230 -22.824 1.00 0.00 C ATOM 720 CD GLN A 50 -13.837 -8.377 -22.481 1.00 0.00 C ATOM 721 OE1 GLN A 50 -13.347 -9.495 -22.313 1.00 0.00 O ATOM 722 NE2 GLN A 50 -13.098 -7.312 -22.357 1.00 0.00 N ATOM 0 H GLN A 50 -17.662 -8.963 -20.979 1.00 0.00 H new ATOM 0 HA GLN A 50 -17.632 -8.846 -23.927 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -15.799 -10.087 -21.842 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -15.556 -10.237 -23.571 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -15.427 -7.777 -23.809 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -15.800 -7.564 -22.110 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -13.507 -6.388 -22.497 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -12.110 -7.402 -22.120 1.00 0.00 H new ATOM 731 N LYS A 51 -18.498 -11.082 -24.479 1.00 0.00 N ATOM 732 CA LYS A 51 -19.125 -12.349 -24.824 1.00 0.00 C ATOM 733 C LYS A 51 -18.156 -13.497 -24.560 1.00 0.00 C ATOM 734 O LYS A 51 -18.523 -14.401 -23.832 1.00 0.00 O ATOM 735 CB LYS A 51 -19.516 -12.356 -26.302 1.00 0.00 C ATOM 736 CG LYS A 51 -20.650 -11.355 -26.534 1.00 0.00 C ATOM 737 CD LYS A 51 -20.975 -11.267 -28.031 1.00 0.00 C ATOM 738 CE LYS A 51 -21.765 -12.503 -28.479 1.00 0.00 C ATOM 739 NZ LYS A 51 -22.305 -12.275 -29.848 1.00 0.00 N ATOM 0 H LYS A 51 -18.346 -10.457 -25.271 1.00 0.00 H new ATOM 0 HA LYS A 51 -20.018 -12.474 -24.211 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -18.655 -12.096 -26.918 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -19.832 -13.355 -26.601 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -21.536 -11.662 -25.979 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -20.362 -10.373 -26.158 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -21.553 -10.365 -28.232 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -20.052 -11.189 -28.606 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -21.121 -13.382 -28.472 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -22.580 -12.699 -27.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -22.841 -13.112 -30.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -22.933 -11.446 -29.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -21.519 -12.108 -30.508 1.00 0.00 H new