USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 498 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 31 ASN : amide:sc= -0.294 X(o=-0.29,f=-0.44) USER MOD Set 1.2: A 32 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 29 MET CE :methyl -156:sc= -0.186 (180deg=-1.02) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.447 F(o=-2.2!,f=-0.45) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 70:sc= 1.1 USER MOD Single : A 18 GLN : amide:sc= -2.97! C(o=-3!,f=-9.2!) USER MOD Single : A 21 LYS NZ :NH3+ 160:sc= 1.21 (180deg=1.09) USER MOD Single : A 24 GLN : amide:sc= -0.872 X(o=-0.87,f=-1.2) USER MOD Single : A 26 ASN : amide:sc= 1.13 K(o=1.1,f=-0.063) USER MOD Single : A 28 LYS NZ :NH3+ -131:sc= -0.1 (180deg=-0.819) USER MOD Single : A 30 HIS : no HE2:sc= 1.1 K(o=1.1,f=-5.3!) USER MOD Single : A 35 SER OG : rot 69:sc= 0.889 USER MOD Single : A 36 LYS NZ :NH3+ -153:sc= -0.124 (180deg=-0.581) USER MOD Single : A 43 LYS NZ :NH3+ 164:sc= -0.306 (180deg=-0.631) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -179:sc= 1.29 (180deg=1.14) USER MOD Single : A 58 LYS NZ :NH3+ 168:sc= -0.389 (180deg=-0.681) USER MOD Single : A 64 HIS : no HD1:sc=-0.000461 X(o=-0.00046,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 7 -10.991 3.885 -10.172 1.00 0.00 N ATOM 113 CA PRO A 7 -11.252 4.636 -8.939 1.00 0.00 C ATOM 114 C PRO A 7 -12.529 4.165 -8.248 1.00 0.00 C ATOM 115 O PRO A 7 -13.534 3.872 -8.899 1.00 0.00 O ATOM 116 CB PRO A 7 -11.406 6.083 -9.414 1.00 0.00 C ATOM 117 CG PRO A 7 -10.716 6.131 -10.732 1.00 0.00 C ATOM 118 CD PRO A 7 -10.912 4.773 -11.344 1.00 0.00 C ATOM 0 HA PRO A 7 -10.455 4.505 -8.207 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -12.457 6.358 -9.508 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.956 6.780 -8.707 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -11.138 6.911 -11.366 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.656 6.357 -10.611 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -11.821 4.729 -11.945 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.084 4.503 -11.999 1.00 0.00 H new ATOM 126 N MET A 8 -12.474 4.082 -6.931 1.00 0.00 N ATOM 127 CA MET A 8 -13.582 3.580 -6.135 1.00 0.00 C ATOM 128 C MET A 8 -13.585 4.285 -4.789 1.00 0.00 C ATOM 129 O MET A 8 -12.668 5.047 -4.498 1.00 0.00 O ATOM 130 CB MET A 8 -13.464 2.066 -5.946 1.00 0.00 C ATOM 131 CG MET A 8 -14.729 1.302 -6.309 1.00 0.00 C ATOM 132 SD MET A 8 -16.120 1.695 -5.236 1.00 0.00 S ATOM 133 CE MET A 8 -17.418 0.713 -5.984 1.00 0.00 C ATOM 0 H MET A 8 -11.661 4.360 -6.382 1.00 0.00 H new ATOM 0 HA MET A 8 -14.520 3.782 -6.652 1.00 0.00 H new ATOM 0 HB2 MET A 8 -12.640 1.696 -6.556 1.00 0.00 H new ATOM 0 HB3 MET A 8 -13.210 1.858 -4.907 1.00 0.00 H new ATOM 0 HG2 MET A 8 -14.999 1.526 -7.341 1.00 0.00 H new ATOM 0 HG3 MET A 8 -14.528 0.232 -6.257 1.00 0.00 H new ATOM 0 HE1 MET A 8 -18.345 0.852 -5.428 1.00 0.00 H new ATOM 0 HE2 MET A 8 -17.563 1.028 -7.017 1.00 0.00 H new ATOM 0 HE3 MET A 8 -17.136 -0.340 -5.962 1.00 0.00 H new ATOM 143 N ASN A 9 -14.627 4.078 -3.996 1.00 0.00 N ATOM 144 CA ASN A 9 -14.676 4.643 -2.653 1.00 0.00 C ATOM 145 C ASN A 9 -13.566 4.062 -1.774 1.00 0.00 C ATOM 146 O ASN A 9 -12.992 3.013 -2.089 1.00 0.00 O ATOM 147 CB ASN A 9 -16.056 4.430 -1.997 1.00 0.00 C ATOM 148 CG ASN A 9 -16.525 2.979 -1.949 1.00 0.00 C ATOM 149 OD1 ASN A 9 -15.597 2.043 -1.964 1.00 0.00 O flip ATOM 150 ND2 ASN A 9 -17.723 2.709 -1.917 1.00 0.00 N flip ATOM 0 H ASN A 9 -15.445 3.527 -4.256 1.00 0.00 H new ATOM 0 HA ASN A 9 -14.515 5.717 -2.746 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -16.023 4.820 -0.980 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -16.796 5.018 -2.540 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -18.415 3.459 -1.906 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -18.026 1.735 -1.901 1.00 0.00 H new ATOM 157 N ALA A 10 -13.322 4.730 -0.654 1.00 0.00 N ATOM 158 CA ALA A 10 -12.217 4.424 0.258 1.00 0.00 C ATOM 159 C ALA A 10 -12.034 2.932 0.575 1.00 0.00 C ATOM 160 O ALA A 10 -10.898 2.475 0.678 1.00 0.00 O ATOM 161 CB ALA A 10 -12.427 5.191 1.554 1.00 0.00 C ATOM 0 H ALA A 10 -13.895 5.515 -0.344 1.00 0.00 H new ATOM 0 HA ALA A 10 -11.305 4.728 -0.256 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.611 4.972 2.243 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -12.448 6.260 1.345 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -13.373 4.891 2.005 1.00 0.00 H new ATOM 167 N PHE A 11 -13.120 2.169 0.724 1.00 0.00 N ATOM 168 CA PHE A 11 -12.997 0.761 1.123 1.00 0.00 C ATOM 169 C PHE A 11 -12.173 -0.035 0.112 1.00 0.00 C ATOM 170 O PHE A 11 -11.217 -0.726 0.477 1.00 0.00 O ATOM 171 CB PHE A 11 -14.371 0.102 1.300 1.00 0.00 C ATOM 172 CG PHE A 11 -14.276 -1.317 1.795 1.00 0.00 C ATOM 173 CD1 PHE A 11 -13.923 -1.575 3.109 1.00 0.00 C ATOM 174 CD2 PHE A 11 -14.519 -2.390 0.949 1.00 0.00 C ATOM 175 CE1 PHE A 11 -13.809 -2.871 3.572 1.00 0.00 C ATOM 176 CE2 PHE A 11 -14.410 -3.690 1.408 1.00 0.00 C ATOM 177 CZ PHE A 11 -14.053 -3.930 2.722 1.00 0.00 C ATOM 0 H PHE A 11 -14.077 2.492 0.578 1.00 0.00 H new ATOM 0 HA PHE A 11 -12.481 0.751 2.083 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -14.963 0.689 2.003 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -14.901 0.115 0.348 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -13.734 -0.751 3.781 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -14.796 -2.208 -0.079 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -13.529 -3.055 4.599 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -14.604 -4.517 0.741 1.00 0.00 H new ATOM 0 HZ PHE A 11 -13.965 -4.944 3.082 1.00 0.00 H new ATOM 187 N MET A 12 -12.526 0.079 -1.162 1.00 0.00 N ATOM 188 CA MET A 12 -11.801 -0.626 -2.210 1.00 0.00 C ATOM 189 C MET A 12 -10.428 -0.006 -2.393 1.00 0.00 C ATOM 190 O MET A 12 -9.440 -0.706 -2.624 1.00 0.00 O ATOM 191 CB MET A 12 -12.573 -0.596 -3.530 1.00 0.00 C ATOM 192 CG MET A 12 -13.832 -1.445 -3.516 1.00 0.00 C ATOM 193 SD MET A 12 -13.480 -3.191 -3.231 1.00 0.00 S ATOM 194 CE MET A 12 -15.132 -3.881 -3.270 1.00 0.00 C ATOM 0 H MET A 12 -13.305 0.649 -1.493 1.00 0.00 H new ATOM 0 HA MET A 12 -11.689 -1.668 -1.909 1.00 0.00 H new ATOM 0 HB2 MET A 12 -12.842 0.435 -3.761 1.00 0.00 H new ATOM 0 HB3 MET A 12 -11.920 -0.942 -4.331 1.00 0.00 H new ATOM 0 HG2 MET A 12 -14.504 -1.081 -2.739 1.00 0.00 H new ATOM 0 HG3 MET A 12 -14.353 -1.333 -4.467 1.00 0.00 H new ATOM 0 HE1 MET A 12 -15.081 -4.958 -3.108 1.00 0.00 H new ATOM 0 HE2 MET A 12 -15.736 -3.425 -2.485 1.00 0.00 H new ATOM 0 HE3 MET A 12 -15.587 -3.681 -4.240 1.00 0.00 H new ATOM 204 N VAL A 13 -10.384 1.315 -2.255 1.00 0.00 N ATOM 205 CA VAL A 13 -9.143 2.071 -2.350 1.00 0.00 C ATOM 206 C VAL A 13 -8.108 1.515 -1.409 1.00 0.00 C ATOM 207 O VAL A 13 -7.002 1.202 -1.812 1.00 0.00 O ATOM 208 CB VAL A 13 -9.336 3.557 -2.001 1.00 0.00 C ATOM 209 CG1 VAL A 13 -7.996 4.276 -1.993 1.00 0.00 C ATOM 210 CG2 VAL A 13 -10.278 4.209 -2.988 1.00 0.00 C ATOM 0 H VAL A 13 -11.207 1.890 -2.074 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.815 1.984 -3.386 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.773 3.627 -1.005 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -8.148 5.326 -1.745 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.342 3.819 -1.251 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.536 4.199 -2.978 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -10.406 5.260 -2.729 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -9.863 4.130 -3.993 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.245 3.707 -2.954 1.00 0.00 H new ATOM 220 N TRP A 14 -8.476 1.389 -0.154 1.00 0.00 N ATOM 221 CA TRP A 14 -7.540 0.929 0.837 1.00 0.00 C ATOM 222 C TRP A 14 -7.217 -0.537 0.615 1.00 0.00 C ATOM 223 O TRP A 14 -6.123 -0.974 0.918 1.00 0.00 O ATOM 224 CB TRP A 14 -8.075 1.156 2.243 1.00 0.00 C ATOM 225 CG TRP A 14 -6.985 1.370 3.249 1.00 0.00 C ATOM 226 CD1 TRP A 14 -5.960 2.272 3.165 1.00 0.00 C ATOM 227 CD2 TRP A 14 -6.813 0.684 4.492 1.00 0.00 C ATOM 228 NE1 TRP A 14 -5.162 2.181 4.277 1.00 0.00 N ATOM 229 CE2 TRP A 14 -5.661 1.213 5.104 1.00 0.00 C ATOM 230 CE3 TRP A 14 -7.516 -0.329 5.146 1.00 0.00 C ATOM 231 CZ2 TRP A 14 -5.202 0.765 6.336 1.00 0.00 C ATOM 232 CZ3 TRP A 14 -7.056 -0.770 6.370 1.00 0.00 C ATOM 233 CH2 TRP A 14 -5.908 -0.225 6.951 1.00 0.00 C ATOM 0 H TRP A 14 -9.410 1.598 0.199 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.622 1.507 0.733 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -8.736 2.022 2.240 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -8.676 0.297 2.542 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -5.802 2.955 2.344 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -4.331 2.744 4.458 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.402 -0.759 4.703 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -4.317 1.186 6.790 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -7.593 -1.551 6.888 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -5.573 -0.596 7.908 1.00 0.00 H new ATOM 244 N SER A 15 -8.143 -1.297 0.049 1.00 0.00 N ATOM 245 CA SER A 15 -7.880 -2.710 -0.163 1.00 0.00 C ATOM 246 C SER A 15 -6.765 -2.893 -1.198 1.00 0.00 C ATOM 247 O SER A 15 -5.680 -3.398 -0.879 1.00 0.00 O ATOM 248 CB SER A 15 -9.155 -3.429 -0.618 1.00 0.00 C ATOM 249 OG SER A 15 -10.185 -3.326 0.354 1.00 0.00 O ATOM 0 H SER A 15 -9.057 -0.971 -0.263 1.00 0.00 H new ATOM 0 HA SER A 15 -7.554 -3.148 0.780 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.498 -3.002 -1.560 1.00 0.00 H new ATOM 0 HB3 SER A 15 -8.934 -4.480 -0.806 1.00 0.00 H new ATOM 0 HG SER A 15 -10.513 -2.403 0.386 1.00 0.00 H new ATOM 255 N ARG A 16 -7.000 -2.423 -2.419 1.00 0.00 N ATOM 256 CA ARG A 16 -6.014 -2.609 -3.480 1.00 0.00 C ATOM 257 C ARG A 16 -4.903 -1.564 -3.424 1.00 0.00 C ATOM 258 O ARG A 16 -3.797 -1.797 -3.911 1.00 0.00 O ATOM 259 CB ARG A 16 -6.670 -2.668 -4.865 1.00 0.00 C ATOM 260 CG ARG A 16 -7.638 -1.542 -5.192 1.00 0.00 C ATOM 261 CD ARG A 16 -8.368 -1.854 -6.491 1.00 0.00 C ATOM 262 NE ARG A 16 -9.395 -0.869 -6.834 1.00 0.00 N ATOM 263 CZ ARG A 16 -10.662 -1.192 -7.114 1.00 0.00 C ATOM 264 NH1 ARG A 16 -11.085 -2.441 -6.954 1.00 0.00 N ATOM 265 NH2 ARG A 16 -11.512 -0.272 -7.546 1.00 0.00 N ATOM 0 H ARG A 16 -7.844 -1.922 -2.696 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.545 -3.577 -3.305 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.882 -2.674 -5.618 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -7.202 -3.615 -4.953 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -8.356 -1.419 -4.381 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.097 -0.600 -5.285 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.642 -1.908 -7.302 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.831 -2.837 -6.411 1.00 0.00 H new ATOM 0 HE ARG A 16 -9.130 0.116 -6.861 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -10.443 -3.158 -6.616 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -12.052 -2.683 -7.169 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -11.202 0.692 -7.668 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -12.477 -0.528 -7.757 1.00 0.00 H new ATOM 279 N GLY A 17 -5.197 -0.427 -2.816 1.00 0.00 N ATOM 280 CA GLY A 17 -4.237 0.658 -2.733 1.00 0.00 C ATOM 281 C GLY A 17 -3.227 0.450 -1.625 1.00 0.00 C ATOM 282 O GLY A 17 -2.026 0.609 -1.844 1.00 0.00 O ATOM 0 H GLY A 17 -6.095 -0.232 -2.372 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.714 0.751 -3.685 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.766 1.596 -2.567 1.00 0.00 H new ATOM 286 N GLN A 18 -3.704 0.087 -0.434 1.00 0.00 N ATOM 287 CA GLN A 18 -2.810 -0.219 0.677 1.00 0.00 C ATOM 288 C GLN A 18 -1.929 -1.395 0.292 1.00 0.00 C ATOM 289 O GLN A 18 -0.726 -1.372 0.521 1.00 0.00 O ATOM 290 CB GLN A 18 -3.603 -0.533 1.953 1.00 0.00 C ATOM 291 CG GLN A 18 -2.771 -0.680 3.223 1.00 0.00 C ATOM 292 CD GLN A 18 -2.200 0.635 3.721 1.00 0.00 C ATOM 293 OE1 GLN A 18 -1.931 1.548 2.946 1.00 0.00 O ATOM 294 NE2 GLN A 18 -2.016 0.739 5.027 1.00 0.00 N ATOM 0 H GLN A 18 -4.697 -0.001 -0.217 1.00 0.00 H new ATOM 0 HA GLN A 18 -2.188 0.651 0.885 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.336 0.259 2.109 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.160 -1.456 1.796 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -3.390 -1.119 4.006 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -1.953 -1.376 3.035 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.252 -0.042 5.639 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.638 1.600 5.422 1.00 0.00 H new ATOM 303 N ARG A 19 -2.528 -2.411 -0.333 1.00 0.00 N ATOM 304 CA ARG A 19 -1.759 -3.548 -0.832 1.00 0.00 C ATOM 305 C ARG A 19 -0.715 -3.075 -1.846 1.00 0.00 C ATOM 306 O ARG A 19 0.418 -3.555 -1.859 1.00 0.00 O ATOM 307 CB ARG A 19 -2.696 -4.591 -1.470 1.00 0.00 C ATOM 308 CG ARG A 19 -2.065 -5.969 -1.678 1.00 0.00 C ATOM 309 CD ARG A 19 -1.137 -6.009 -2.882 1.00 0.00 C ATOM 310 NE ARG A 19 -0.348 -7.239 -2.916 1.00 0.00 N ATOM 311 CZ ARG A 19 0.706 -7.435 -3.705 1.00 0.00 C ATOM 312 NH1 ARG A 19 1.069 -6.512 -4.588 1.00 0.00 N ATOM 313 NH2 ARG A 19 1.388 -8.570 -3.612 1.00 0.00 N ATOM 0 H ARG A 19 -3.532 -2.468 -0.503 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.243 -4.016 0.006 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.579 -4.701 -0.840 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.037 -4.213 -2.434 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.507 -6.248 -0.784 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.854 -6.710 -1.806 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.724 -5.928 -3.797 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.469 -5.148 -2.855 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.624 -7.998 -2.293 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.539 -5.644 -4.666 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.878 -6.671 -5.188 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.103 -9.283 -2.940 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.197 -8.729 -4.212 1.00 0.00 H new ATOM 327 N ARG A 20 -1.100 -2.119 -2.682 1.00 0.00 N ATOM 328 CA ARG A 20 -0.219 -1.611 -3.726 1.00 0.00 C ATOM 329 C ARG A 20 0.999 -0.909 -3.125 1.00 0.00 C ATOM 330 O ARG A 20 2.141 -1.222 -3.472 1.00 0.00 O ATOM 331 CB ARG A 20 -0.985 -0.651 -4.643 1.00 0.00 C ATOM 332 CG ARG A 20 -0.264 -0.330 -5.942 1.00 0.00 C ATOM 333 CD ARG A 20 0.089 -1.598 -6.701 1.00 0.00 C ATOM 334 NE ARG A 20 0.525 -1.324 -8.066 1.00 0.00 N ATOM 335 CZ ARG A 20 1.798 -1.209 -8.438 1.00 0.00 C ATOM 336 NH1 ARG A 20 2.770 -1.301 -7.534 1.00 0.00 N ATOM 337 NH2 ARG A 20 2.100 -1.014 -9.715 1.00 0.00 N ATOM 0 H ARG A 20 -2.020 -1.679 -2.657 1.00 0.00 H new ATOM 0 HA ARG A 20 0.135 -2.458 -4.314 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.957 -1.086 -4.877 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.173 0.278 -4.104 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.894 0.306 -6.564 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.644 0.234 -5.728 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.879 -2.129 -6.169 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.778 -2.258 -6.725 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.193 -1.213 -8.782 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.541 -1.460 -6.553 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.744 -1.212 -7.822 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.357 -0.952 -10.411 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.075 -0.926 -10.001 1.00 0.00 H new ATOM 351 N LYS A 21 0.755 0.037 -2.225 1.00 0.00 N ATOM 352 CA LYS A 21 1.842 0.763 -1.581 1.00 0.00 C ATOM 353 C LYS A 21 2.650 -0.153 -0.658 1.00 0.00 C ATOM 354 O LYS A 21 3.869 -0.028 -0.582 1.00 0.00 O ATOM 355 CB LYS A 21 1.304 1.988 -0.831 1.00 0.00 C ATOM 356 CG LYS A 21 0.210 1.678 0.177 1.00 0.00 C ATOM 357 CD LYS A 21 -0.471 2.946 0.670 1.00 0.00 C ATOM 358 CE LYS A 21 0.503 3.877 1.365 1.00 0.00 C ATOM 359 NZ LYS A 21 -0.170 5.099 1.879 1.00 0.00 N ATOM 0 H LYS A 21 -0.179 0.317 -1.927 1.00 0.00 H new ATOM 0 HA LYS A 21 2.521 1.118 -2.356 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.131 2.474 -0.313 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.919 2.703 -1.558 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.530 1.020 -0.279 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.636 1.140 1.024 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.929 3.463 -0.173 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.275 2.683 1.357 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.981 3.351 2.191 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.292 4.162 0.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.418 5.535 2.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.305 5.775 1.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.095 4.843 2.280 1.00 0.00 H new ATOM 373 N MET A 22 1.981 -1.091 0.012 1.00 0.00 N ATOM 374 CA MET A 22 2.681 -2.091 0.821 1.00 0.00 C ATOM 375 C MET A 22 3.674 -2.858 -0.040 1.00 0.00 C ATOM 376 O MET A 22 4.791 -3.127 0.380 1.00 0.00 O ATOM 377 CB MET A 22 1.703 -3.089 1.456 1.00 0.00 C ATOM 378 CG MET A 22 0.893 -2.542 2.622 1.00 0.00 C ATOM 379 SD MET A 22 1.857 -2.347 4.134 1.00 0.00 S ATOM 380 CE MET A 22 0.542 -1.986 5.304 1.00 0.00 C ATOM 0 H MET A 22 0.965 -1.180 0.012 1.00 0.00 H new ATOM 0 HA MET A 22 3.203 -1.559 1.616 1.00 0.00 H new ATOM 0 HB2 MET A 22 1.014 -3.439 0.687 1.00 0.00 H new ATOM 0 HB3 MET A 22 2.265 -3.957 1.799 1.00 0.00 H new ATOM 0 HG2 MET A 22 0.472 -1.577 2.341 1.00 0.00 H new ATOM 0 HG3 MET A 22 0.055 -3.211 2.818 1.00 0.00 H new ATOM 0 HE1 MET A 22 0.968 -1.837 6.296 1.00 0.00 H new ATOM 0 HE2 MET A 22 0.018 -1.082 4.995 1.00 0.00 H new ATOM 0 HE3 MET A 22 -0.159 -2.820 5.332 1.00 0.00 H new ATOM 390 N ALA A 23 3.255 -3.191 -1.257 1.00 0.00 N ATOM 391 CA ALA A 23 4.078 -3.978 -2.169 1.00 0.00 C ATOM 392 C ALA A 23 5.343 -3.239 -2.591 1.00 0.00 C ATOM 393 O ALA A 23 6.402 -3.844 -2.729 1.00 0.00 O ATOM 394 CB ALA A 23 3.273 -4.377 -3.395 1.00 0.00 C ATOM 0 H ALA A 23 2.346 -2.926 -1.636 1.00 0.00 H new ATOM 0 HA ALA A 23 4.388 -4.873 -1.630 1.00 0.00 H new ATOM 0 HB1 ALA A 23 3.900 -4.964 -4.067 1.00 0.00 H new ATOM 0 HB2 ALA A 23 2.413 -4.973 -3.088 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.928 -3.481 -3.911 1.00 0.00 H new ATOM 400 N GLN A 24 5.242 -1.938 -2.813 1.00 0.00 N ATOM 401 CA GLN A 24 6.408 -1.177 -3.243 1.00 0.00 C ATOM 402 C GLN A 24 7.278 -0.772 -2.053 1.00 0.00 C ATOM 403 O GLN A 24 8.502 -0.703 -2.168 1.00 0.00 O ATOM 404 CB GLN A 24 5.999 0.057 -4.060 1.00 0.00 C ATOM 405 CG GLN A 24 5.109 1.041 -3.318 1.00 0.00 C ATOM 406 CD GLN A 24 4.777 2.269 -4.146 1.00 0.00 C ATOM 407 OE1 GLN A 24 4.577 3.357 -3.609 1.00 0.00 O ATOM 408 NE2 GLN A 24 4.710 2.111 -5.460 1.00 0.00 N ATOM 0 H GLN A 24 4.385 -1.395 -2.706 1.00 0.00 H new ATOM 0 HA GLN A 24 7.000 -1.827 -3.887 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.901 0.576 -4.385 1.00 0.00 H new ATOM 0 HB3 GLN A 24 5.480 -0.275 -4.960 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.184 0.542 -3.029 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.605 1.351 -2.398 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.882 1.194 -5.873 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.487 2.906 -6.059 1.00 0.00 H new ATOM 417 N GLU A 25 6.650 -0.533 -0.907 1.00 0.00 N ATOM 418 CA GLU A 25 7.366 -0.070 0.275 1.00 0.00 C ATOM 419 C GLU A 25 7.981 -1.228 1.067 1.00 0.00 C ATOM 420 O GLU A 25 9.115 -1.129 1.539 1.00 0.00 O ATOM 421 CB GLU A 25 6.431 0.738 1.178 1.00 0.00 C ATOM 422 CG GLU A 25 5.874 1.992 0.522 1.00 0.00 C ATOM 423 CD GLU A 25 6.957 2.954 0.081 1.00 0.00 C ATOM 424 OE1 GLU A 25 7.610 3.559 0.956 1.00 0.00 O ATOM 425 OE2 GLU A 25 7.144 3.136 -1.137 1.00 0.00 O ATOM 0 H GLU A 25 5.646 -0.652 -0.772 1.00 0.00 H new ATOM 0 HA GLU A 25 8.182 0.565 -0.070 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.601 0.102 1.487 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.970 1.021 2.082 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.273 1.708 -0.342 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.208 2.497 1.222 1.00 0.00 H new ATOM 432 N ASN A 26 7.231 -2.315 1.213 1.00 0.00 N ATOM 433 CA ASN A 26 7.661 -3.454 2.029 1.00 0.00 C ATOM 434 C ASN A 26 6.881 -4.722 1.665 1.00 0.00 C ATOM 435 O ASN A 26 5.951 -5.123 2.372 1.00 0.00 O ATOM 436 CB ASN A 26 7.487 -3.143 3.526 1.00 0.00 C ATOM 437 CG ASN A 26 6.215 -2.358 3.829 1.00 0.00 C ATOM 438 OD1 ASN A 26 6.247 -1.135 3.984 1.00 0.00 O ATOM 439 ND2 ASN A 26 5.086 -3.045 3.902 1.00 0.00 N ATOM 0 H ASN A 26 6.317 -2.435 0.776 1.00 0.00 H new ATOM 0 HA ASN A 26 8.717 -3.629 1.823 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.472 -4.078 4.086 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.349 -2.576 3.876 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.207 -2.563 4.091 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.095 -4.056 3.769 1.00 0.00 H new ATOM 446 N PRO A 27 7.254 -5.383 0.560 1.00 0.00 N ATOM 447 CA PRO A 27 6.486 -6.508 0.019 1.00 0.00 C ATOM 448 C PRO A 27 6.754 -7.844 0.715 1.00 0.00 C ATOM 449 O PRO A 27 7.231 -8.791 0.090 1.00 0.00 O ATOM 450 CB PRO A 27 6.968 -6.570 -1.429 1.00 0.00 C ATOM 451 CG PRO A 27 8.382 -6.098 -1.372 1.00 0.00 C ATOM 452 CD PRO A 27 8.449 -5.085 -0.256 1.00 0.00 C ATOM 0 HA PRO A 27 5.415 -6.354 0.150 1.00 0.00 H new ATOM 0 HB2 PRO A 27 6.903 -7.583 -1.826 1.00 0.00 H new ATOM 0 HB3 PRO A 27 6.363 -5.935 -2.076 1.00 0.00 H new ATOM 0 HG2 PRO A 27 9.061 -6.929 -1.183 1.00 0.00 H new ATOM 0 HG3 PRO A 27 8.681 -5.651 -2.320 1.00 0.00 H new ATOM 0 HD2 PRO A 27 9.366 -5.189 0.324 1.00 0.00 H new ATOM 0 HD3 PRO A 27 8.428 -4.065 -0.639 1.00 0.00 H new ATOM 460 N LYS A 28 6.439 -7.934 2.004 1.00 0.00 N ATOM 461 CA LYS A 28 6.488 -9.219 2.695 1.00 0.00 C ATOM 462 C LYS A 28 5.084 -9.759 2.938 1.00 0.00 C ATOM 463 O LYS A 28 4.908 -10.849 3.481 1.00 0.00 O ATOM 464 CB LYS A 28 7.289 -9.147 4.004 1.00 0.00 C ATOM 465 CG LYS A 28 6.881 -8.039 4.957 1.00 0.00 C ATOM 466 CD LYS A 28 7.697 -8.122 6.239 1.00 0.00 C ATOM 467 CE LYS A 28 7.631 -6.838 7.046 1.00 0.00 C ATOM 468 NZ LYS A 28 8.184 -5.688 6.289 1.00 0.00 N ATOM 0 H LYS A 28 6.151 -7.146 2.584 1.00 0.00 H new ATOM 0 HA LYS A 28 7.015 -9.915 2.041 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.193 -10.102 4.521 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.344 -9.022 3.758 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.031 -7.069 4.484 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.819 -8.120 5.187 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.332 -8.950 6.847 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.736 -8.341 5.993 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.596 -6.631 7.318 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.186 -6.963 7.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.860 -5.171 6.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.670 -6.034 5.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.410 -5.051 6.011 1.00 0.00 H new ATOM 482 N MET A 29 4.085 -8.993 2.524 1.00 0.00 N ATOM 483 CA MET A 29 2.698 -9.434 2.597 1.00 0.00 C ATOM 484 C MET A 29 2.169 -9.709 1.201 1.00 0.00 C ATOM 485 O MET A 29 2.532 -9.023 0.245 1.00 0.00 O ATOM 486 CB MET A 29 1.827 -8.394 3.305 1.00 0.00 C ATOM 487 CG MET A 29 1.850 -8.516 4.820 1.00 0.00 C ATOM 488 SD MET A 29 0.966 -7.180 5.648 1.00 0.00 S ATOM 489 CE MET A 29 1.932 -5.766 5.123 1.00 0.00 C ATOM 0 H MET A 29 4.209 -8.059 2.132 1.00 0.00 H new ATOM 0 HA MET A 29 2.659 -10.354 3.180 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.164 -7.396 3.023 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.799 -8.494 2.956 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.409 -9.470 5.109 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.885 -8.527 5.162 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.811 -4.955 5.842 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.984 -6.045 5.065 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.590 -5.436 4.142 1.00 0.00 H new ATOM 499 N HIS A 30 1.313 -10.712 1.087 1.00 0.00 N ATOM 500 CA HIS A 30 0.821 -11.151 -0.210 1.00 0.00 C ATOM 501 C HIS A 30 -0.440 -10.398 -0.603 1.00 0.00 C ATOM 502 O HIS A 30 -0.383 -9.447 -1.379 1.00 0.00 O ATOM 503 CB HIS A 30 0.553 -12.659 -0.205 1.00 0.00 C ATOM 504 CG HIS A 30 1.718 -13.480 0.254 1.00 0.00 C ATOM 505 ND1 HIS A 30 1.886 -13.870 1.563 1.00 0.00 N ATOM 506 CD2 HIS A 30 2.774 -13.983 -0.423 1.00 0.00 C ATOM 507 CE1 HIS A 30 2.994 -14.573 1.673 1.00 0.00 C ATOM 508 NE2 HIS A 30 3.555 -14.657 0.483 1.00 0.00 N ATOM 0 H HIS A 30 0.944 -11.239 1.879 1.00 0.00 H new ATOM 0 HA HIS A 30 1.593 -10.934 -0.948 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.301 -12.864 0.441 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.274 -12.972 -1.211 1.00 0.00 H new ATOM 0 HD1 HIS A 30 1.250 -13.649 2.330 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.968 -13.875 -1.480 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.378 -15.007 2.584 1.00 0.00 H new ATOM 517 N ASN A 31 -1.572 -10.808 -0.048 1.00 0.00 N ATOM 518 CA ASN A 31 -2.869 -10.277 -0.464 1.00 0.00 C ATOM 519 C ASN A 31 -3.976 -10.721 0.485 1.00 0.00 C ATOM 520 O ASN A 31 -4.838 -9.925 0.864 1.00 0.00 O ATOM 521 CB ASN A 31 -3.210 -10.711 -1.904 1.00 0.00 C ATOM 522 CG ASN A 31 -2.570 -12.035 -2.301 1.00 0.00 C ATOM 523 OD1 ASN A 31 -1.536 -12.062 -2.966 1.00 0.00 O ATOM 524 ND2 ASN A 31 -3.153 -13.136 -1.864 1.00 0.00 N ATOM 0 H ASN A 31 -1.622 -11.508 0.693 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.799 -9.190 -0.433 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.292 -10.794 -2.005 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -2.884 -9.935 -2.597 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -2.746 -14.047 -2.076 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -4.010 -13.076 -1.315 1.00 0.00 H new ATOM 531 N SER A 32 -3.947 -11.988 0.881 1.00 0.00 N ATOM 532 CA SER A 32 -4.972 -12.534 1.757 1.00 0.00 C ATOM 533 C SER A 32 -4.860 -11.939 3.158 1.00 0.00 C ATOM 534 O SER A 32 -5.852 -11.494 3.735 1.00 0.00 O ATOM 535 CB SER A 32 -4.855 -14.055 1.806 1.00 0.00 C ATOM 536 OG SER A 32 -4.908 -14.603 0.497 1.00 0.00 O ATOM 0 H SER A 32 -3.225 -12.655 0.609 1.00 0.00 H new ATOM 0 HA SER A 32 -5.951 -12.269 1.358 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.918 -14.338 2.287 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.662 -14.468 2.412 1.00 0.00 H new ATOM 0 HG SER A 32 -4.830 -15.579 0.547 1.00 0.00 H new ATOM 542 N GLU A 33 -3.641 -11.893 3.683 1.00 0.00 N ATOM 543 CA GLU A 33 -3.399 -11.332 5.002 1.00 0.00 C ATOM 544 C GLU A 33 -3.691 -9.838 4.976 1.00 0.00 C ATOM 545 O GLU A 33 -4.253 -9.283 5.922 1.00 0.00 O ATOM 546 CB GLU A 33 -1.959 -11.600 5.472 1.00 0.00 C ATOM 547 CG GLU A 33 -0.875 -11.100 4.522 1.00 0.00 C ATOM 548 CD GLU A 33 -0.606 -12.042 3.362 1.00 0.00 C ATOM 549 OE1 GLU A 33 -1.361 -12.012 2.372 1.00 0.00 O ATOM 550 OE2 GLU A 33 0.375 -12.803 3.427 1.00 0.00 O ATOM 0 H GLU A 33 -2.805 -12.239 3.212 1.00 0.00 H new ATOM 0 HA GLU A 33 -4.065 -11.817 5.715 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.815 -11.130 6.445 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.832 -12.673 5.614 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.168 -10.126 4.129 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.048 -10.953 5.082 1.00 0.00 H new ATOM 557 N ILE A 34 -3.328 -9.205 3.862 1.00 0.00 N ATOM 558 CA ILE A 34 -3.688 -7.818 3.607 1.00 0.00 C ATOM 559 C ILE A 34 -5.190 -7.622 3.788 1.00 0.00 C ATOM 560 O ILE A 34 -5.628 -6.683 4.448 1.00 0.00 O ATOM 561 CB ILE A 34 -3.287 -7.398 2.172 1.00 0.00 C ATOM 562 CG1 ILE A 34 -1.764 -7.425 2.001 1.00 0.00 C ATOM 563 CG2 ILE A 34 -3.837 -6.021 1.834 1.00 0.00 C ATOM 564 CD1 ILE A 34 -1.041 -6.363 2.801 1.00 0.00 C ATOM 0 H ILE A 34 -2.780 -9.638 3.118 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.149 -7.195 4.320 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.723 -8.118 1.479 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.392 -8.406 2.297 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.524 -7.298 0.945 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.541 -5.750 0.821 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.925 -6.037 1.902 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.440 -5.288 2.536 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.032 -6.445 2.629 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.384 -5.376 2.490 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.250 -6.501 3.862 1.00 0.00 H new ATOM 576 N SER A 35 -5.973 -8.546 3.247 1.00 0.00 N ATOM 577 CA SER A 35 -7.424 -8.432 3.294 1.00 0.00 C ATOM 578 C SER A 35 -7.946 -8.613 4.718 1.00 0.00 C ATOM 579 O SER A 35 -8.949 -8.004 5.106 1.00 0.00 O ATOM 580 CB SER A 35 -8.057 -9.459 2.364 1.00 0.00 C ATOM 581 OG SER A 35 -7.618 -9.271 1.025 1.00 0.00 O ATOM 0 H SER A 35 -5.629 -9.380 2.772 1.00 0.00 H new ATOM 0 HA SER A 35 -7.699 -7.431 2.961 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.800 -10.464 2.697 1.00 0.00 H new ATOM 0 HB3 SER A 35 -9.143 -9.376 2.410 1.00 0.00 H new ATOM 0 HG SER A 35 -6.669 -9.506 0.956 1.00 0.00 H new ATOM 587 N LYS A 36 -7.248 -9.432 5.495 1.00 0.00 N ATOM 588 CA LYS A 36 -7.648 -9.716 6.864 1.00 0.00 C ATOM 589 C LYS A 36 -7.377 -8.529 7.771 1.00 0.00 C ATOM 590 O LYS A 36 -8.258 -8.081 8.508 1.00 0.00 O ATOM 591 CB LYS A 36 -6.899 -10.939 7.388 1.00 0.00 C ATOM 592 CG LYS A 36 -7.584 -12.260 7.089 1.00 0.00 C ATOM 593 CD LYS A 36 -6.737 -13.429 7.560 1.00 0.00 C ATOM 594 CE LYS A 36 -7.593 -14.628 7.924 1.00 0.00 C ATOM 595 NZ LYS A 36 -8.467 -14.343 9.090 1.00 0.00 N ATOM 0 H LYS A 36 -6.399 -9.912 5.197 1.00 0.00 H new ATOM 0 HA LYS A 36 -8.720 -9.916 6.865 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.900 -10.954 6.953 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.776 -10.842 8.467 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -8.557 -12.289 7.580 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.765 -12.346 6.018 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -6.033 -13.708 6.776 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.147 -13.126 8.425 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.207 -14.910 7.069 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -6.951 -15.479 8.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -8.678 -15.230 9.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.982 -13.688 9.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.354 -13.911 8.761 1.00 0.00 H new ATOM 609 N ARG A 37 -6.152 -8.025 7.718 1.00 0.00 N ATOM 610 CA ARG A 37 -5.746 -6.924 8.576 1.00 0.00 C ATOM 611 C ARG A 37 -6.518 -5.657 8.235 1.00 0.00 C ATOM 612 O ARG A 37 -7.075 -5.015 9.122 1.00 0.00 O ATOM 613 CB ARG A 37 -4.236 -6.692 8.479 1.00 0.00 C ATOM 614 CG ARG A 37 -3.424 -7.848 9.046 1.00 0.00 C ATOM 615 CD ARG A 37 -1.928 -7.581 9.007 1.00 0.00 C ATOM 616 NE ARG A 37 -1.184 -8.652 9.672 1.00 0.00 N ATOM 617 CZ ARG A 37 0.145 -8.772 9.665 1.00 0.00 C ATOM 618 NH1 ARG A 37 0.900 -7.894 9.018 1.00 0.00 N ATOM 619 NH2 ARG A 37 0.713 -9.790 10.301 1.00 0.00 N ATOM 0 H ARG A 37 -5.423 -8.362 7.089 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.981 -7.190 9.607 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -3.963 -6.540 7.435 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.979 -5.777 9.013 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.730 -8.033 10.076 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.643 -8.754 8.481 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.598 -7.493 7.972 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.713 -6.629 9.492 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.720 -9.357 10.177 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.466 -7.117 8.519 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.915 -7.995 9.019 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.134 -10.473 10.790 1.00 0.00 H new ATOM 0 HH22 ARG A 37 1.728 -9.889 10.301 1.00 0.00 H new ATOM 633 N LEU A 38 -6.576 -5.327 6.952 1.00 0.00 N ATOM 634 CA LEU A 38 -7.279 -4.134 6.483 1.00 0.00 C ATOM 635 C LEU A 38 -8.748 -4.129 6.910 1.00 0.00 C ATOM 636 O LEU A 38 -9.250 -3.121 7.408 1.00 0.00 O ATOM 637 CB LEU A 38 -7.177 -4.032 4.962 1.00 0.00 C ATOM 638 CG LEU A 38 -5.952 -3.274 4.426 1.00 0.00 C ATOM 639 CD1 LEU A 38 -4.655 -3.818 5.008 1.00 0.00 C ATOM 640 CD2 LEU A 38 -5.919 -3.352 2.913 1.00 0.00 C ATOM 0 H LEU A 38 -6.141 -5.873 6.208 1.00 0.00 H new ATOM 0 HA LEU A 38 -6.800 -3.269 6.942 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -7.167 -5.040 4.548 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -8.076 -3.543 4.588 1.00 0.00 H new ATOM 0 HG LEU A 38 -6.041 -2.232 4.735 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.812 -3.257 4.605 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.673 -3.717 6.093 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.550 -4.870 4.743 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.048 -2.813 2.540 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -5.860 -4.395 2.604 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -6.825 -2.904 2.506 1.00 0.00 H new ATOM 652 N GLY A 39 -9.427 -5.259 6.731 1.00 0.00 N ATOM 653 CA GLY A 39 -10.832 -5.347 7.096 1.00 0.00 C ATOM 654 C GLY A 39 -11.058 -5.106 8.576 1.00 0.00 C ATOM 655 O GLY A 39 -12.013 -4.433 8.975 1.00 0.00 O ATOM 0 H GLY A 39 -9.031 -6.114 6.341 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.401 -4.617 6.520 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -11.214 -6.332 6.828 1.00 0.00 H new ATOM 659 N ALA A 40 -10.163 -5.645 9.393 1.00 0.00 N ATOM 660 CA ALA A 40 -10.242 -5.463 10.833 1.00 0.00 C ATOM 661 C ALA A 40 -10.011 -4.002 11.205 1.00 0.00 C ATOM 662 O ALA A 40 -10.624 -3.487 12.137 1.00 0.00 O ATOM 663 CB ALA A 40 -9.242 -6.364 11.539 1.00 0.00 C ATOM 0 H ALA A 40 -9.374 -6.212 9.081 1.00 0.00 H new ATOM 0 HA ALA A 40 -11.244 -5.741 11.160 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.315 -6.215 12.616 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -9.460 -7.405 11.301 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.233 -6.119 11.206 1.00 0.00 H new ATOM 669 N GLU A 41 -9.145 -3.335 10.451 1.00 0.00 N ATOM 670 CA GLU A 41 -8.841 -1.932 10.705 1.00 0.00 C ATOM 671 C GLU A 41 -10.016 -1.049 10.298 1.00 0.00 C ATOM 672 O GLU A 41 -10.324 -0.066 10.970 1.00 0.00 O ATOM 673 CB GLU A 41 -7.583 -1.499 9.946 1.00 0.00 C ATOM 674 CG GLU A 41 -6.356 -2.344 10.247 1.00 0.00 C ATOM 675 CD GLU A 41 -5.935 -2.295 11.700 1.00 0.00 C ATOM 676 OE1 GLU A 41 -6.551 -2.994 12.529 1.00 0.00 O ATOM 677 OE2 GLU A 41 -4.959 -1.582 12.014 1.00 0.00 O ATOM 0 H GLU A 41 -8.643 -3.741 9.662 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.661 -1.817 11.774 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.785 -1.539 8.876 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -7.364 -0.459 10.190 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -6.559 -3.378 9.970 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.528 -2.004 9.625 1.00 0.00 H new ATOM 684 N TRP A 42 -10.668 -1.414 9.198 1.00 0.00 N ATOM 685 CA TRP A 42 -11.828 -0.675 8.708 1.00 0.00 C ATOM 686 C TRP A 42 -12.951 -0.653 9.741 1.00 0.00 C ATOM 687 O TRP A 42 -13.659 0.346 9.872 1.00 0.00 O ATOM 688 CB TRP A 42 -12.324 -1.261 7.385 1.00 0.00 C ATOM 689 CG TRP A 42 -13.535 -0.554 6.862 1.00 0.00 C ATOM 690 CD1 TRP A 42 -14.813 -0.766 7.262 1.00 0.00 C ATOM 691 CD2 TRP A 42 -13.585 0.486 5.880 1.00 0.00 C ATOM 692 NE1 TRP A 42 -15.669 0.062 6.584 1.00 0.00 N ATOM 693 CE2 TRP A 42 -14.939 0.844 5.728 1.00 0.00 C ATOM 694 CE3 TRP A 42 -12.624 1.147 5.111 1.00 0.00 C ATOM 695 CZ2 TRP A 42 -15.352 1.834 4.842 1.00 0.00 C ATOM 696 CZ3 TRP A 42 -13.035 2.131 4.233 1.00 0.00 C ATOM 697 CH2 TRP A 42 -14.389 2.466 4.104 1.00 0.00 C ATOM 0 H TRP A 42 -10.412 -2.220 8.627 1.00 0.00 H new ATOM 0 HA TRP A 42 -11.515 0.355 8.534 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -11.526 -1.204 6.645 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -12.556 -2.317 7.523 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -15.114 -1.486 8.009 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -16.682 0.091 6.698 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -11.578 0.893 5.201 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -16.395 2.094 4.741 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -12.300 2.651 3.636 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -14.679 3.239 3.408 1.00 0.00 H new ATOM 708 N LYS A 43 -13.106 -1.741 10.484 1.00 0.00 N ATOM 709 CA LYS A 43 -14.130 -1.797 11.528 1.00 0.00 C ATOM 710 C LYS A 43 -13.923 -0.694 12.567 1.00 0.00 C ATOM 711 O LYS A 43 -14.868 -0.255 13.218 1.00 0.00 O ATOM 712 CB LYS A 43 -14.136 -3.153 12.216 1.00 0.00 C ATOM 713 CG LYS A 43 -14.478 -4.299 11.288 1.00 0.00 C ATOM 714 CD LYS A 43 -14.912 -5.512 12.080 1.00 0.00 C ATOM 715 CE LYS A 43 -14.873 -6.778 11.242 1.00 0.00 C ATOM 716 NZ LYS A 43 -13.493 -7.094 10.795 1.00 0.00 N ATOM 0 H LYS A 43 -12.546 -2.588 10.388 1.00 0.00 H new ATOM 0 HA LYS A 43 -15.094 -1.644 11.043 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -13.155 -3.333 12.656 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -14.854 -3.133 13.036 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -15.274 -3.998 10.607 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -13.612 -4.549 10.675 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -14.263 -5.631 12.948 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -15.923 -5.357 12.457 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -15.268 -7.612 11.822 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -15.520 -6.660 10.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -13.452 -8.080 10.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -13.226 -6.459 10.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -12.833 -6.965 11.588 1.00 0.00 H new ATOM 730 N LEU A 44 -12.685 -0.242 12.701 1.00 0.00 N ATOM 731 CA LEU A 44 -12.341 0.785 13.674 1.00 0.00 C ATOM 732 C LEU A 44 -12.010 2.102 12.976 1.00 0.00 C ATOM 733 O LEU A 44 -11.411 2.996 13.574 1.00 0.00 O ATOM 734 CB LEU A 44 -11.147 0.342 14.534 1.00 0.00 C ATOM 735 CG LEU A 44 -11.432 -0.756 15.571 1.00 0.00 C ATOM 736 CD1 LEU A 44 -11.707 -2.101 14.912 1.00 0.00 C ATOM 737 CD2 LEU A 44 -10.269 -0.871 16.539 1.00 0.00 C ATOM 0 H LEU A 44 -11.897 -0.573 12.144 1.00 0.00 H new ATOM 0 HA LEU A 44 -13.206 0.935 14.320 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -10.357 -0.010 13.870 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -10.758 1.216 15.057 1.00 0.00 H new ATOM 0 HG LEU A 44 -12.331 -0.471 16.118 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -11.904 -2.849 15.680 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -12.575 -2.015 14.258 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.839 -2.403 14.325 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -10.480 -1.651 17.270 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.362 -1.124 15.990 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -10.128 0.080 17.053 1.00 0.00 H new ATOM 749 N LEU A 45 -12.421 2.221 11.717 1.00 0.00 N ATOM 750 CA LEU A 45 -12.109 3.399 10.913 1.00 0.00 C ATOM 751 C LEU A 45 -12.741 4.665 11.483 1.00 0.00 C ATOM 752 O LEU A 45 -13.966 4.788 11.549 1.00 0.00 O ATOM 753 CB LEU A 45 -12.585 3.205 9.472 1.00 0.00 C ATOM 754 CG LEU A 45 -12.420 4.425 8.562 1.00 0.00 C ATOM 755 CD1 LEU A 45 -10.952 4.771 8.394 1.00 0.00 C ATOM 756 CD2 LEU A 45 -13.067 4.179 7.210 1.00 0.00 C ATOM 0 H LEU A 45 -12.972 1.514 11.230 1.00 0.00 H new ATOM 0 HA LEU A 45 -11.026 3.519 10.933 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -12.039 2.369 9.035 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -13.638 2.924 9.489 1.00 0.00 H new ATOM 0 HG LEU A 45 -12.922 5.271 9.032 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -10.855 5.641 7.744 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -10.517 4.996 9.368 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -10.427 3.925 7.949 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -12.938 5.059 6.579 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -12.598 3.319 6.733 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -14.131 3.983 7.346 1.00 0.00 H new ATOM 768 N SER A 46 -11.896 5.590 11.910 1.00 0.00 N ATOM 769 CA SER A 46 -12.338 6.918 12.290 1.00 0.00 C ATOM 770 C SER A 46 -12.267 7.845 11.077 1.00 0.00 C ATOM 771 O SER A 46 -11.398 7.687 10.219 1.00 0.00 O ATOM 772 CB SER A 46 -11.474 7.454 13.434 1.00 0.00 C ATOM 773 OG SER A 46 -11.525 6.587 14.557 1.00 0.00 O ATOM 0 H SER A 46 -10.891 5.441 12.002 1.00 0.00 H new ATOM 0 HA SER A 46 -13.370 6.872 12.637 1.00 0.00 H new ATOM 0 HB2 SER A 46 -10.443 7.559 13.097 1.00 0.00 H new ATOM 0 HB3 SER A 46 -11.819 8.448 13.721 1.00 0.00 H new ATOM 0 HG SER A 46 -10.964 6.948 15.275 1.00 0.00 H new ATOM 779 N GLU A 47 -13.179 8.803 11.008 1.00 0.00 N ATOM 780 CA GLU A 47 -13.280 9.699 9.862 1.00 0.00 C ATOM 781 C GLU A 47 -12.023 10.554 9.700 1.00 0.00 C ATOM 782 O GLU A 47 -11.696 10.973 8.594 1.00 0.00 O ATOM 783 CB GLU A 47 -14.526 10.578 10.003 1.00 0.00 C ATOM 784 CG GLU A 47 -14.849 11.401 8.768 1.00 0.00 C ATOM 785 CD GLU A 47 -16.314 11.762 8.699 1.00 0.00 C ATOM 786 OE1 GLU A 47 -17.101 10.945 8.175 1.00 0.00 O ATOM 787 OE2 GLU A 47 -16.688 12.849 9.181 1.00 0.00 O ATOM 0 H GLU A 47 -13.867 8.982 11.739 1.00 0.00 H new ATOM 0 HA GLU A 47 -13.371 9.093 8.960 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -15.381 9.943 10.237 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -14.388 11.251 10.849 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -14.250 12.312 8.772 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -14.571 10.841 7.875 1.00 0.00 H new ATOM 794 N THR A 48 -11.313 10.795 10.792 1.00 0.00 N ATOM 795 CA THR A 48 -10.043 11.508 10.726 1.00 0.00 C ATOM 796 C THR A 48 -9.023 10.705 9.904 1.00 0.00 C ATOM 797 O THR A 48 -8.156 11.267 9.236 1.00 0.00 O ATOM 798 CB THR A 48 -9.487 11.801 12.142 1.00 0.00 C ATOM 799 OG1 THR A 48 -8.281 12.573 12.061 1.00 0.00 O ATOM 800 CG2 THR A 48 -9.215 10.514 12.914 1.00 0.00 C ATOM 0 H THR A 48 -11.592 10.510 11.731 1.00 0.00 H new ATOM 0 HA THR A 48 -10.219 12.464 10.233 1.00 0.00 H new ATOM 0 HB THR A 48 -10.247 12.371 12.677 1.00 0.00 H new ATOM 0 HG1 THR A 48 -7.945 12.750 12.964 1.00 0.00 H new ATOM 0 HG21 THR A 48 -8.826 10.758 13.903 1.00 0.00 H new ATOM 0 HG22 THR A 48 -10.142 9.949 13.018 1.00 0.00 H new ATOM 0 HG23 THR A 48 -8.483 9.914 12.374 1.00 0.00 H new ATOM 808 N GLU A 49 -9.165 9.386 9.936 1.00 0.00 N ATOM 809 CA GLU A 49 -8.268 8.486 9.224 1.00 0.00 C ATOM 810 C GLU A 49 -8.689 8.312 7.770 1.00 0.00 C ATOM 811 O GLU A 49 -7.963 7.718 6.982 1.00 0.00 O ATOM 812 CB GLU A 49 -8.195 7.128 9.921 1.00 0.00 C ATOM 813 CG GLU A 49 -7.330 7.141 11.170 1.00 0.00 C ATOM 814 CD GLU A 49 -5.870 7.418 10.861 1.00 0.00 C ATOM 815 OE1 GLU A 49 -5.134 6.457 10.550 1.00 0.00 O ATOM 816 OE2 GLU A 49 -5.451 8.595 10.929 1.00 0.00 O ATOM 0 H GLU A 49 -9.904 8.911 10.455 1.00 0.00 H new ATOM 0 HA GLU A 49 -7.276 8.938 9.235 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -9.203 6.810 10.188 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -7.802 6.389 9.223 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -7.703 7.899 11.859 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -7.415 6.180 11.677 1.00 0.00 H new ATOM 823 N LYS A 50 -9.877 8.800 7.427 1.00 0.00 N ATOM 824 CA LYS A 50 -10.393 8.682 6.061 1.00 0.00 C ATOM 825 C LYS A 50 -9.508 9.416 5.045 1.00 0.00 C ATOM 826 O LYS A 50 -9.568 9.136 3.850 1.00 0.00 O ATOM 827 CB LYS A 50 -11.819 9.231 5.968 1.00 0.00 C ATOM 828 CG LYS A 50 -12.884 8.319 6.553 1.00 0.00 C ATOM 829 CD LYS A 50 -14.266 8.925 6.379 1.00 0.00 C ATOM 830 CE LYS A 50 -15.358 8.020 6.922 1.00 0.00 C ATOM 831 NZ LYS A 50 -16.708 8.623 6.752 1.00 0.00 N ATOM 0 H LYS A 50 -10.503 9.281 8.073 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.390 7.619 5.818 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -11.859 10.192 6.481 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -12.055 9.419 4.921 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -12.844 7.346 6.064 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.685 8.152 7.612 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -14.306 9.888 6.889 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -14.447 9.117 5.321 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -15.322 7.058 6.410 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -15.177 7.825 7.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -17.426 7.984 7.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -16.745 9.537 7.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -16.898 8.770 5.740 1.00 0.00 H new ATOM 845 N ARG A 51 -8.685 10.346 5.527 1.00 0.00 N ATOM 846 CA ARG A 51 -7.865 11.192 4.654 1.00 0.00 C ATOM 847 C ARG A 51 -6.990 10.379 3.679 1.00 0.00 C ATOM 848 O ARG A 51 -7.118 10.547 2.464 1.00 0.00 O ATOM 849 CB ARG A 51 -7.014 12.160 5.496 1.00 0.00 C ATOM 850 CG ARG A 51 -5.998 12.976 4.700 1.00 0.00 C ATOM 851 CD ARG A 51 -6.628 13.689 3.509 1.00 0.00 C ATOM 852 NE ARG A 51 -7.798 14.484 3.881 1.00 0.00 N ATOM 853 CZ ARG A 51 -8.236 15.532 3.183 1.00 0.00 C ATOM 854 NH1 ARG A 51 -7.531 15.997 2.158 1.00 0.00 N ATOM 855 NH2 ARG A 51 -9.367 16.133 3.533 1.00 0.00 N ATOM 0 H ARG A 51 -8.566 10.535 6.522 1.00 0.00 H new ATOM 0 HA ARG A 51 -8.548 11.771 4.033 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -7.680 12.846 6.020 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -6.483 11.588 6.257 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -5.534 13.712 5.356 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -5.204 12.318 4.347 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -5.885 14.338 3.045 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -6.918 12.951 2.761 1.00 0.00 H new ATOM 0 HE ARG A 51 -8.309 14.221 4.724 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -6.650 15.552 1.901 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -7.871 16.799 1.627 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -9.899 15.793 4.334 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -9.704 16.935 3.001 1.00 0.00 H new ATOM 869 N PRO A 52 -6.095 9.489 4.160 1.00 0.00 N ATOM 870 CA PRO A 52 -5.221 8.721 3.265 1.00 0.00 C ATOM 871 C PRO A 52 -5.991 7.789 2.341 1.00 0.00 C ATOM 872 O PRO A 52 -5.529 7.477 1.243 1.00 0.00 O ATOM 873 CB PRO A 52 -4.317 7.927 4.213 1.00 0.00 C ATOM 874 CG PRO A 52 -5.041 7.902 5.514 1.00 0.00 C ATOM 875 CD PRO A 52 -5.829 9.180 5.577 1.00 0.00 C ATOM 0 HA PRO A 52 -4.668 9.378 2.593 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -4.144 6.918 3.839 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -3.341 8.401 4.315 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -5.699 7.035 5.577 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -4.342 7.834 6.348 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -6.753 9.055 6.141 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -5.265 9.976 6.063 1.00 0.00 H new ATOM 883 N PHE A 53 -7.169 7.364 2.773 1.00 0.00 N ATOM 884 CA PHE A 53 -8.051 6.586 1.918 1.00 0.00 C ATOM 885 C PHE A 53 -8.387 7.380 0.671 1.00 0.00 C ATOM 886 O PHE A 53 -8.461 6.846 -0.434 1.00 0.00 O ATOM 887 CB PHE A 53 -9.351 6.255 2.642 1.00 0.00 C ATOM 888 CG PHE A 53 -9.233 5.205 3.701 1.00 0.00 C ATOM 889 CD1 PHE A 53 -8.667 5.493 4.931 1.00 0.00 C ATOM 890 CD2 PHE A 53 -9.715 3.931 3.469 1.00 0.00 C ATOM 891 CE1 PHE A 53 -8.584 4.527 5.913 1.00 0.00 C ATOM 892 CE2 PHE A 53 -9.632 2.960 4.448 1.00 0.00 C ATOM 893 CZ PHE A 53 -9.066 3.258 5.672 1.00 0.00 C ATOM 0 H PHE A 53 -7.535 7.544 3.708 1.00 0.00 H new ATOM 0 HA PHE A 53 -7.537 5.662 1.654 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -9.739 7.167 3.097 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -10.086 5.928 1.907 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -8.286 6.485 5.124 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -10.160 3.692 2.514 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.142 4.765 6.869 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -10.010 1.967 4.256 1.00 0.00 H new ATOM 0 HZ PHE A 53 -9.001 2.499 6.438 1.00 0.00 H new ATOM 903 N ILE A 54 -8.557 8.677 0.858 1.00 0.00 N ATOM 904 CA ILE A 54 -9.013 9.535 -0.216 1.00 0.00 C ATOM 905 C ILE A 54 -7.826 9.902 -1.097 1.00 0.00 C ATOM 906 O ILE A 54 -7.950 10.063 -2.311 1.00 0.00 O ATOM 907 CB ILE A 54 -9.677 10.826 0.327 1.00 0.00 C ATOM 908 CG1 ILE A 54 -10.856 10.480 1.245 1.00 0.00 C ATOM 909 CG2 ILE A 54 -10.141 11.721 -0.817 1.00 0.00 C ATOM 910 CD1 ILE A 54 -11.931 9.652 0.572 1.00 0.00 C ATOM 0 H ILE A 54 -8.386 9.156 1.742 1.00 0.00 H new ATOM 0 HA ILE A 54 -9.762 8.993 -0.794 1.00 0.00 H new ATOM 0 HB ILE A 54 -8.932 11.371 0.907 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -10.482 9.937 2.113 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -11.300 11.404 1.615 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -10.604 12.620 -0.411 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -9.285 11.999 -1.432 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -10.867 11.184 -1.428 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -12.731 9.447 1.283 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -12.334 10.201 -0.279 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -11.503 8.711 0.227 1.00 0.00 H new ATOM 922 N ASP A 55 -6.667 10.010 -0.461 1.00 0.00 N ATOM 923 CA ASP A 55 -5.441 10.385 -1.149 1.00 0.00 C ATOM 924 C ASP A 55 -4.965 9.266 -2.067 1.00 0.00 C ATOM 925 O ASP A 55 -4.626 9.514 -3.221 1.00 0.00 O ATOM 926 CB ASP A 55 -4.352 10.745 -0.140 1.00 0.00 C ATOM 927 CG ASP A 55 -3.121 11.328 -0.805 1.00 0.00 C ATOM 928 OD1 ASP A 55 -3.227 12.414 -1.413 1.00 0.00 O ATOM 929 OD2 ASP A 55 -2.041 10.707 -0.718 1.00 0.00 O ATOM 0 H ASP A 55 -6.551 9.841 0.538 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.652 11.260 -1.763 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -4.748 11.463 0.578 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -4.071 9.854 0.421 1.00 0.00 H new ATOM 934 N GLU A 56 -4.961 8.033 -1.559 1.00 0.00 N ATOM 935 CA GLU A 56 -4.609 6.877 -2.378 1.00 0.00 C ATOM 936 C GLU A 56 -5.616 6.727 -3.520 1.00 0.00 C ATOM 937 O GLU A 56 -5.265 6.278 -4.612 1.00 0.00 O ATOM 938 CB GLU A 56 -4.569 5.593 -1.545 1.00 0.00 C ATOM 939 CG GLU A 56 -3.576 5.618 -0.389 1.00 0.00 C ATOM 940 CD GLU A 56 -2.139 5.870 -0.815 1.00 0.00 C ATOM 941 OE1 GLU A 56 -1.735 5.413 -1.905 1.00 0.00 O ATOM 942 OE2 GLU A 56 -1.392 6.498 -0.033 1.00 0.00 O ATOM 0 H GLU A 56 -5.196 7.812 -0.591 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.612 7.042 -2.787 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -5.566 5.403 -1.147 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.323 4.758 -2.200 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.876 6.392 0.318 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.626 4.666 0.140 1.00 0.00 H new ATOM 949 N ALA A 57 -6.870 7.105 -3.256 1.00 0.00 N ATOM 950 CA ALA A 57 -7.905 7.112 -4.288 1.00 0.00 C ATOM 951 C ALA A 57 -7.527 8.053 -5.424 1.00 0.00 C ATOM 952 O ALA A 57 -7.478 7.650 -6.589 1.00 0.00 O ATOM 953 CB ALA A 57 -9.250 7.519 -3.700 1.00 0.00 C ATOM 0 H ALA A 57 -7.191 7.409 -2.337 1.00 0.00 H new ATOM 0 HA ALA A 57 -7.989 6.101 -4.686 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -10.006 7.518 -4.485 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -9.535 6.812 -2.921 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -9.173 8.519 -3.273 1.00 0.00 H new ATOM 959 N LYS A 58 -7.244 9.303 -5.074 1.00 0.00 N ATOM 960 CA LYS A 58 -6.840 10.307 -6.055 1.00 0.00 C ATOM 961 C LYS A 58 -5.534 9.893 -6.726 1.00 0.00 C ATOM 962 O LYS A 58 -5.313 10.164 -7.907 1.00 0.00 O ATOM 963 CB LYS A 58 -6.690 11.678 -5.388 1.00 0.00 C ATOM 964 CG LYS A 58 -7.967 12.175 -4.724 1.00 0.00 C ATOM 965 CD LYS A 58 -9.101 12.351 -5.725 1.00 0.00 C ATOM 966 CE LYS A 58 -9.179 13.774 -6.264 1.00 0.00 C ATOM 967 NZ LYS A 58 -7.930 14.209 -6.943 1.00 0.00 N ATOM 0 H LYS A 58 -7.287 9.647 -4.115 1.00 0.00 H new ATOM 0 HA LYS A 58 -7.615 10.380 -6.818 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -5.899 11.625 -4.640 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -6.373 12.404 -6.136 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -8.272 11.469 -3.952 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -7.771 13.126 -4.228 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -8.962 11.658 -6.554 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -10.047 12.093 -5.249 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -10.011 13.846 -6.965 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -9.395 14.456 -5.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -8.106 15.093 -7.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -7.186 14.366 -6.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -7.623 13.473 -7.610 1.00 0.00 H new ATOM 981 N ARG A 59 -4.680 9.241 -5.950 1.00 0.00 N ATOM 982 CA ARG A 59 -3.430 8.688 -6.448 1.00 0.00 C ATOM 983 C ARG A 59 -3.689 7.725 -7.602 1.00 0.00 C ATOM 984 O ARG A 59 -3.125 7.877 -8.686 1.00 0.00 O ATOM 985 CB ARG A 59 -2.725 7.964 -5.312 1.00 0.00 C ATOM 986 CG ARG A 59 -1.311 7.554 -5.636 1.00 0.00 C ATOM 987 CD ARG A 59 -0.668 6.872 -4.450 1.00 0.00 C ATOM 988 NE ARG A 59 0.755 6.672 -4.663 1.00 0.00 N ATOM 989 CZ ARG A 59 1.547 6.005 -3.825 1.00 0.00 C ATOM 990 NH1 ARG A 59 1.046 5.454 -2.721 1.00 0.00 N ATOM 991 NH2 ARG A 59 2.842 5.889 -4.090 1.00 0.00 N ATOM 0 H ARG A 59 -4.835 9.081 -4.955 1.00 0.00 H new ATOM 0 HA ARG A 59 -2.801 9.497 -6.818 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -2.714 8.609 -4.434 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -3.299 7.076 -5.048 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -1.309 6.881 -6.494 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -0.728 8.431 -5.918 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -0.823 7.473 -3.554 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -1.150 5.910 -4.275 1.00 0.00 H new ATOM 0 HE ARG A 59 1.173 7.066 -5.506 1.00 0.00 H new ATOM 0 HH11 ARG A 59 0.051 5.542 -2.514 1.00 0.00 H new ATOM 0 HH12 ARG A 59 1.657 4.944 -2.083 1.00 0.00 H new ATOM 0 HH21 ARG A 59 3.230 6.310 -4.934 1.00 0.00 H new ATOM 0 HH22 ARG A 59 3.450 5.379 -3.449 1.00 0.00 H new ATOM 1005 N LEU A 60 -4.565 6.750 -7.371 1.00 0.00 N ATOM 1006 CA LEU A 60 -4.907 5.764 -8.393 1.00 0.00 C ATOM 1007 C LEU A 60 -5.608 6.427 -9.573 1.00 0.00 C ATOM 1008 O LEU A 60 -5.450 6.007 -10.721 1.00 0.00 O ATOM 1009 CB LEU A 60 -5.802 4.666 -7.806 1.00 0.00 C ATOM 1010 CG LEU A 60 -5.182 3.857 -6.663 1.00 0.00 C ATOM 1011 CD1 LEU A 60 -6.166 2.819 -6.146 1.00 0.00 C ATOM 1012 CD2 LEU A 60 -3.884 3.195 -7.112 1.00 0.00 C ATOM 0 H LEU A 60 -5.052 6.622 -6.484 1.00 0.00 H new ATOM 0 HA LEU A 60 -3.980 5.313 -8.746 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -6.723 5.125 -7.446 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -6.079 3.980 -8.606 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.949 4.542 -5.848 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -5.707 2.255 -5.334 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -7.062 3.319 -5.779 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -6.435 2.139 -6.954 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -3.461 2.626 -6.284 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -4.087 2.525 -7.947 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -3.175 3.961 -7.426 1.00 0.00 H new ATOM 1024 N ARG A 61 -6.381 7.468 -9.282 1.00 0.00 N ATOM 1025 CA ARG A 61 -7.080 8.223 -10.313 1.00 0.00 C ATOM 1026 C ARG A 61 -6.068 8.880 -11.255 1.00 0.00 C ATOM 1027 O ARG A 61 -6.234 8.861 -12.475 1.00 0.00 O ATOM 1028 CB ARG A 61 -7.992 9.275 -9.656 1.00 0.00 C ATOM 1029 CG ARG A 61 -9.105 9.805 -10.556 1.00 0.00 C ATOM 1030 CD ARG A 61 -8.608 10.863 -11.524 1.00 0.00 C ATOM 1031 NE ARG A 61 -9.664 11.311 -12.430 1.00 0.00 N ATOM 1032 CZ ARG A 61 -9.445 12.042 -13.525 1.00 0.00 C ATOM 1033 NH1 ARG A 61 -8.229 12.497 -13.795 1.00 0.00 N ATOM 1034 NH2 ARG A 61 -10.448 12.346 -14.339 1.00 0.00 N ATOM 0 H ARG A 61 -6.539 7.809 -8.334 1.00 0.00 H new ATOM 0 HA ARG A 61 -7.702 7.549 -10.902 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -8.441 8.840 -8.763 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -7.378 10.114 -9.328 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -9.540 8.978 -11.117 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -9.899 10.225 -9.939 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -8.224 11.716 -10.964 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -7.777 10.462 -12.105 1.00 0.00 H new ATOM 0 HE ARG A 61 -10.626 11.049 -12.212 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -7.455 12.289 -13.164 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -8.068 13.055 -14.633 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -11.392 12.021 -14.129 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -10.275 12.905 -15.175 1.00 0.00 H new ATOM 1048 N ALA A 62 -5.008 9.436 -10.679 1.00 0.00 N ATOM 1049 CA ALA A 62 -3.955 10.079 -11.456 1.00 0.00 C ATOM 1050 C ALA A 62 -3.123 9.042 -12.209 1.00 0.00 C ATOM 1051 O ALA A 62 -2.739 9.251 -13.360 1.00 0.00 O ATOM 1052 CB ALA A 62 -3.069 10.917 -10.547 1.00 0.00 C ATOM 0 H ALA A 62 -4.855 9.454 -9.671 1.00 0.00 H new ATOM 0 HA ALA A 62 -4.422 10.735 -12.191 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -2.287 11.392 -11.139 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -3.671 11.684 -10.059 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -2.614 10.277 -9.791 1.00 0.00 H new ATOM 1058 N LEU A 63 -2.854 7.922 -11.556 1.00 0.00 N ATOM 1059 CA LEU A 63 -2.107 6.838 -12.175 1.00 0.00 C ATOM 1060 C LEU A 63 -2.866 6.263 -13.350 1.00 0.00 C ATOM 1061 O LEU A 63 -2.271 5.828 -14.332 1.00 0.00 O ATOM 1062 CB LEU A 63 -1.790 5.738 -11.161 1.00 0.00 C ATOM 1063 CG LEU A 63 -0.915 6.173 -9.982 1.00 0.00 C ATOM 1064 CD1 LEU A 63 -0.692 5.011 -9.030 1.00 0.00 C ATOM 1065 CD2 LEU A 63 0.416 6.724 -10.471 1.00 0.00 C ATOM 0 H LEU A 63 -3.143 7.740 -10.595 1.00 0.00 H new ATOM 0 HA LEU A 63 -1.166 7.251 -12.538 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -2.728 5.344 -10.771 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -1.292 4.919 -11.680 1.00 0.00 H new ATOM 0 HG LEU A 63 -1.435 6.967 -9.445 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.068 5.337 -8.198 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -1.652 4.663 -8.649 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -0.195 4.198 -9.559 1.00 0.00 H new ATOM 0 HD21 LEU A 63 1.021 7.027 -9.616 1.00 0.00 H new ATOM 0 HD22 LEU A 63 0.944 5.954 -11.034 1.00 0.00 H new ATOM 0 HD23 LEU A 63 0.239 7.587 -11.113 1.00 0.00 H new ATOM 1077 N HIS A 64 -4.181 6.260 -13.263 1.00 0.00 N ATOM 1078 CA HIS A 64 -4.973 5.775 -14.367 1.00 0.00 C ATOM 1079 C HIS A 64 -5.133 6.847 -15.445 1.00 0.00 C ATOM 1080 O HIS A 64 -5.408 6.530 -16.596 1.00 0.00 O ATOM 1081 CB HIS A 64 -6.346 5.275 -13.902 1.00 0.00 C ATOM 1082 CG HIS A 64 -7.054 4.435 -14.930 1.00 0.00 C ATOM 1083 ND1 HIS A 64 -7.820 4.968 -15.948 1.00 0.00 N ATOM 1084 CD2 HIS A 64 -7.096 3.090 -15.097 1.00 0.00 C ATOM 1085 CE1 HIS A 64 -8.300 3.987 -16.693 1.00 0.00 C ATOM 1086 NE2 HIS A 64 -7.874 2.839 -16.200 1.00 0.00 N ATOM 0 H HIS A 64 -4.713 6.582 -12.454 1.00 0.00 H new ATOM 0 HA HIS A 64 -4.437 4.930 -14.799 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -6.222 4.692 -12.989 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -6.971 6.132 -13.651 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -6.608 2.353 -14.477 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -8.934 4.105 -17.559 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -8.088 1.916 -16.577 1.00 0.00 H new