USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 488 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 55 ASN : amide:sc= -3.91! K(o=-7.8!,f=-4.1) USER MOD Set 1.2: A 60 ASN : amide:sc= -3.93! C(o=-7.8!,f=-4.7!) USER MOD Set 2.1: A 22 TYR OH : rot 150:sc= 0.325 USER MOD Set 2.2: A 51 TYR OH : rot -100:sc= 0.35 USER MOD Single : A 1 ARG N :NH3+ 167:sc= -5.88! (180deg=-6.55!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -1.35! K(o=-1.3!,f=-0.38) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 151:sc= -0.0379 (180deg=-0.365) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.865 USER MOD Single : A 18 LYS NZ :NH3+ -170:sc= -3.68! (180deg=-3.89!) USER MOD Single : A 19 ASN : amide:sc= -0.276 X(o=-0.28,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl -157:sc= -4.66! (180deg=-6.29!) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -2.78! C(o=-2.8!,f=-6.6!) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.307) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= 0.0932 K(o=0.093,f=-0.86) USER MOD Single : A 46 SER OG : rot 180:sc= -0.0209 USER MOD Single : A 50 LYS NZ :NH3+ -107:sc= -0.305 (180deg=-2.42!) USER MOD Single : A 56 THR OG1 : rot -6:sc= 0.105 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -10.119 -7.127 6.478 1.00 0.00 N ATOM 2 CA ARG A 1 -11.210 -6.774 5.527 1.00 0.00 C ATOM 3 C ARG A 1 -10.600 -6.226 4.235 1.00 0.00 C ATOM 4 O ARG A 1 -10.247 -6.969 3.341 1.00 0.00 O ATOM 5 CB ARG A 1 -12.124 -5.719 6.159 1.00 0.00 C ATOM 6 CG ARG A 1 -11.307 -4.805 7.077 1.00 0.00 C ATOM 7 CD ARG A 1 -11.404 -5.304 8.520 1.00 0.00 C ATOM 8 NE ARG A 1 -10.047 -5.307 9.136 1.00 0.00 N ATOM 9 CZ ARG A 1 -9.908 -5.517 10.417 1.00 0.00 C ATOM 10 NH1 ARG A 1 -10.813 -6.194 11.070 1.00 0.00 N ATOM 11 NH2 ARG A 1 -8.862 -5.049 11.044 1.00 0.00 N ATOM 0 H1 ARG A 1 -10.521 -7.288 7.423 1.00 0.00 H new ATOM 0 H2 ARG A 1 -9.641 -7.992 6.153 1.00 0.00 H new ATOM 0 H3 ARG A 1 -9.432 -6.348 6.523 1.00 0.00 H new ATOM 0 HA ARG A 1 -11.797 -7.664 5.300 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -12.606 -5.129 5.380 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -12.917 -6.205 6.727 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -10.265 -4.789 6.757 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -11.677 -3.782 7.010 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -12.074 -4.664 9.093 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -11.827 -6.308 8.541 1.00 0.00 H new ATOM 0 HE ARG A 1 -9.224 -5.145 8.555 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -11.629 -6.559 10.579 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -10.704 -6.358 12.071 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -8.155 -4.520 10.533 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -8.752 -5.212 12.045 1.00 0.00 H new ATOM 27 N LYS A 2 -10.468 -4.931 4.126 1.00 0.00 N ATOM 28 CA LYS A 2 -9.876 -4.345 2.890 1.00 0.00 C ATOM 29 C LYS A 2 -8.964 -3.176 3.269 1.00 0.00 C ATOM 30 O LYS A 2 -8.671 -2.957 4.428 1.00 0.00 O ATOM 31 CB LYS A 2 -10.989 -3.844 1.965 1.00 0.00 C ATOM 32 CG LYS A 2 -12.224 -3.464 2.788 1.00 0.00 C ATOM 33 CD LYS A 2 -13.406 -3.218 1.847 1.00 0.00 C ATOM 34 CE LYS A 2 -14.552 -2.566 2.622 1.00 0.00 C ATOM 35 NZ LYS A 2 -15.838 -2.825 1.914 1.00 0.00 N ATOM 0 H LYS A 2 -10.744 -4.255 4.838 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.297 -5.110 2.372 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.640 -2.981 1.398 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -11.248 -4.618 1.242 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.465 -4.261 3.492 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -12.021 -2.569 3.377 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.099 -2.575 1.022 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -13.738 -4.160 1.410 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -14.595 -2.966 3.635 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -14.382 -1.493 2.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -16.619 -2.382 2.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -15.794 -2.423 0.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -16.000 -3.850 1.852 1.00 0.00 H new ATOM 49 N CYS A 3 -8.522 -2.416 2.303 1.00 0.00 N ATOM 50 CA CYS A 3 -7.640 -1.260 2.618 1.00 0.00 C ATOM 51 C CYS A 3 -8.386 0.029 2.280 1.00 0.00 C ATOM 52 O CYS A 3 -8.845 0.216 1.177 1.00 0.00 O ATOM 53 CB CYS A 3 -6.355 -1.344 1.787 1.00 0.00 C ATOM 54 SG CYS A 3 -6.038 -3.065 1.322 1.00 0.00 S ATOM 0 H CYS A 3 -8.734 -2.546 1.314 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.377 -1.273 3.676 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.448 -0.727 0.893 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.514 -0.951 2.359 1.00 0.00 H new ATOM 59 N ASN A 4 -8.520 0.918 3.219 1.00 0.00 N ATOM 60 CA ASN A 4 -9.245 2.185 2.929 1.00 0.00 C ATOM 61 C ASN A 4 -8.236 3.262 2.534 1.00 0.00 C ATOM 62 O ASN A 4 -8.539 4.439 2.535 1.00 0.00 O ATOM 63 CB ASN A 4 -10.010 2.632 4.176 1.00 0.00 C ATOM 64 CG ASN A 4 -10.574 1.405 4.895 1.00 0.00 C ATOM 65 OD1 ASN A 4 -10.707 1.402 6.103 1.00 0.00 O ATOM 66 ND2 ASN A 4 -10.914 0.355 4.199 1.00 0.00 N ATOM 0 H ASN A 4 -8.162 0.825 4.170 1.00 0.00 H new ATOM 0 HA ASN A 4 -9.949 2.026 2.112 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -9.349 3.185 4.843 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.819 3.307 3.897 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -11.291 -0.468 4.669 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -10.803 0.357 3.185 1.00 0.00 H new ATOM 73 N LYS A 5 -7.030 2.873 2.210 1.00 0.00 N ATOM 74 CA LYS A 5 -6.003 3.883 1.832 1.00 0.00 C ATOM 75 C LYS A 5 -5.043 3.309 0.788 1.00 0.00 C ATOM 76 O LYS A 5 -4.748 2.130 0.777 1.00 0.00 O ATOM 77 CB LYS A 5 -5.215 4.285 3.077 1.00 0.00 C ATOM 78 CG LYS A 5 -6.171 4.908 4.093 1.00 0.00 C ATOM 79 CD LYS A 5 -6.593 6.298 3.616 1.00 0.00 C ATOM 80 CE LYS A 5 -6.888 7.185 4.826 1.00 0.00 C ATOM 81 NZ LYS A 5 -7.682 8.369 4.393 1.00 0.00 N ATOM 0 H LYS A 5 -6.715 1.903 2.191 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.503 4.753 1.406 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.723 3.413 3.509 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.431 4.995 2.813 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.048 4.274 4.218 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.687 4.978 5.067 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.803 6.742 3.011 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.477 6.224 2.982 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.438 6.620 5.579 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.956 7.509 5.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.883 8.972 5.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.141 8.911 3.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.577 8.051 3.971 1.00 0.00 H new ATOM 95 N LEU A 6 -4.549 4.145 -0.081 1.00 0.00 N ATOM 96 CA LEU A 6 -3.595 3.680 -1.129 1.00 0.00 C ATOM 97 C LEU A 6 -2.552 4.775 -1.361 1.00 0.00 C ATOM 98 O LEU A 6 -1.377 4.504 -1.508 1.00 0.00 O ATOM 99 CB LEU A 6 -4.349 3.400 -2.429 1.00 0.00 C ATOM 100 CG LEU A 6 -5.095 2.070 -2.305 1.00 0.00 C ATOM 101 CD1 LEU A 6 -6.509 2.324 -1.782 1.00 0.00 C ATOM 102 CD2 LEU A 6 -5.172 1.400 -3.678 1.00 0.00 C ATOM 0 H LEU A 6 -4.767 5.141 -0.111 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.105 2.762 -0.804 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.052 4.207 -2.636 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.652 3.362 -3.266 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.563 1.419 -1.611 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.040 1.376 -1.694 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.455 2.802 -0.804 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.042 2.975 -2.475 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.703 0.452 -3.591 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.703 2.052 -4.372 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.164 1.218 -4.051 1.00 0.00 H new ATOM 114 N VAL A 7 -2.969 6.015 -1.378 1.00 0.00 N ATOM 115 CA VAL A 7 -1.991 7.118 -1.580 1.00 0.00 C ATOM 116 C VAL A 7 -2.426 8.351 -0.732 1.00 0.00 C ATOM 117 O VAL A 7 -2.123 8.355 0.444 1.00 0.00 O ATOM 118 CB VAL A 7 -1.835 7.394 -3.078 1.00 0.00 C ATOM 119 CG1 VAL A 7 -0.723 6.503 -3.622 1.00 0.00 C ATOM 120 CG2 VAL A 7 -3.138 7.059 -3.816 1.00 0.00 C ATOM 0 H VAL A 7 -3.939 6.307 -1.261 1.00 0.00 H new ATOM 0 HA VAL A 7 -0.998 6.844 -1.225 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.597 8.447 -3.229 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.599 6.687 -4.689 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.209 6.727 -3.104 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.984 5.457 -3.462 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -3.015 7.259 -4.880 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -3.378 6.006 -3.670 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.948 7.674 -3.422 1.00 0.00 H new ATOM 130 N PRO A 8 -3.134 9.354 -1.258 1.00 0.00 N ATOM 131 CA PRO A 8 -3.553 10.479 -0.405 1.00 0.00 C ATOM 132 C PRO A 8 -4.817 10.060 0.345 1.00 0.00 C ATOM 133 O PRO A 8 -4.780 9.678 1.497 1.00 0.00 O ATOM 134 CB PRO A 8 -3.867 11.604 -1.390 1.00 0.00 C ATOM 135 CG PRO A 8 -4.177 10.922 -2.740 1.00 0.00 C ATOM 136 CD PRO A 8 -3.583 9.502 -2.667 1.00 0.00 C ATOM 0 HA PRO A 8 -2.805 10.781 0.328 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.717 12.194 -1.048 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.022 12.286 -1.484 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.252 10.883 -2.916 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.739 11.482 -3.566 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.326 8.748 -2.927 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -2.752 9.384 -3.362 1.00 0.00 H new ATOM 144 N LEU A 9 -5.934 10.111 -0.325 1.00 0.00 N ATOM 145 CA LEU A 9 -7.213 9.702 0.299 1.00 0.00 C ATOM 146 C LEU A 9 -7.820 8.564 -0.533 1.00 0.00 C ATOM 147 O LEU A 9 -9.022 8.456 -0.671 1.00 0.00 O ATOM 148 CB LEU A 9 -8.154 10.911 0.323 1.00 0.00 C ATOM 149 CG LEU A 9 -8.835 11.087 -1.040 1.00 0.00 C ATOM 150 CD1 LEU A 9 -10.301 10.663 -0.939 1.00 0.00 C ATOM 151 CD2 LEU A 9 -8.758 12.557 -1.459 1.00 0.00 C ATOM 0 H LEU A 9 -6.011 10.424 -1.293 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.056 9.353 1.320 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.908 10.777 1.099 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.593 11.811 0.575 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.330 10.468 -1.781 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.784 10.789 -1.908 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.357 9.617 -0.638 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.808 11.281 -0.198 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.241 12.685 -2.428 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.264 13.174 -0.717 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.714 12.860 -1.532 1.00 0.00 H new ATOM 163 N PHE A 10 -6.994 7.723 -1.103 1.00 0.00 N ATOM 164 CA PHE A 10 -7.527 6.608 -1.939 1.00 0.00 C ATOM 165 C PHE A 10 -8.041 5.482 -1.039 1.00 0.00 C ATOM 166 O PHE A 10 -7.873 5.508 0.160 1.00 0.00 O ATOM 167 CB PHE A 10 -6.405 6.063 -2.828 1.00 0.00 C ATOM 168 CG PHE A 10 -6.210 6.959 -4.032 1.00 0.00 C ATOM 169 CD1 PHE A 10 -6.703 8.270 -4.024 1.00 0.00 C ATOM 170 CD2 PHE A 10 -5.536 6.471 -5.158 1.00 0.00 C ATOM 171 CE1 PHE A 10 -6.521 9.092 -5.143 1.00 0.00 C ATOM 172 CE2 PHE A 10 -5.355 7.293 -6.277 1.00 0.00 C ATOM 173 CZ PHE A 10 -5.848 8.603 -6.269 1.00 0.00 C ATOM 0 H PHE A 10 -5.978 7.761 -1.025 1.00 0.00 H new ATOM 0 HA PHE A 10 -8.345 6.981 -2.555 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -5.478 6.000 -2.258 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.648 5.052 -3.154 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.223 8.647 -3.156 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.156 5.460 -5.163 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.900 10.103 -5.137 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.835 6.916 -7.146 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.709 9.237 -7.132 1.00 0.00 H new ATOM 183 N TYR A 11 -8.675 4.497 -1.616 1.00 0.00 N ATOM 184 CA TYR A 11 -9.206 3.361 -0.805 1.00 0.00 C ATOM 185 C TYR A 11 -9.485 2.173 -1.739 1.00 0.00 C ATOM 186 O TYR A 11 -10.191 2.308 -2.720 1.00 0.00 O ATOM 187 CB TYR A 11 -10.510 3.789 -0.125 1.00 0.00 C ATOM 188 CG TYR A 11 -11.251 4.761 -1.014 1.00 0.00 C ATOM 189 CD1 TYR A 11 -11.989 4.287 -2.107 1.00 0.00 C ATOM 190 CD2 TYR A 11 -11.197 6.134 -0.748 1.00 0.00 C ATOM 191 CE1 TYR A 11 -12.673 5.189 -2.932 1.00 0.00 C ATOM 192 CE2 TYR A 11 -11.881 7.035 -1.573 1.00 0.00 C ATOM 193 CZ TYR A 11 -12.619 6.562 -2.665 1.00 0.00 C ATOM 194 OH TYR A 11 -13.293 7.450 -3.478 1.00 0.00 O ATOM 0 H TYR A 11 -8.849 4.429 -2.619 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.478 3.074 -0.046 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -11.132 2.916 0.074 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -10.295 4.253 0.838 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -12.030 3.228 -2.313 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -10.627 6.499 0.094 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -13.242 4.825 -3.774 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -11.839 8.094 -1.367 1.00 0.00 H new ATOM 0 HH TYR A 11 -13.152 8.363 -3.152 1.00 0.00 H new ATOM 204 N LYS A 12 -8.944 1.014 -1.462 1.00 0.00 N ATOM 205 CA LYS A 12 -9.201 -0.152 -2.358 1.00 0.00 C ATOM 206 C LYS A 12 -9.571 -1.383 -1.526 1.00 0.00 C ATOM 207 O LYS A 12 -9.314 -1.446 -0.342 1.00 0.00 O ATOM 208 CB LYS A 12 -7.945 -0.451 -3.180 1.00 0.00 C ATOM 209 CG LYS A 12 -7.967 0.379 -4.467 1.00 0.00 C ATOM 210 CD LYS A 12 -9.265 0.107 -5.228 1.00 0.00 C ATOM 211 CE LYS A 12 -8.959 -0.070 -6.716 1.00 0.00 C ATOM 212 NZ LYS A 12 -8.205 -1.339 -6.920 1.00 0.00 N ATOM 0 H LYS A 12 -8.341 0.826 -0.661 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.028 0.088 -3.026 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.053 -0.217 -2.599 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.899 -1.513 -3.420 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.888 1.440 -4.229 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.108 0.127 -5.089 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.747 -0.789 -4.836 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.962 0.933 -5.085 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.886 -0.089 -7.289 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.376 0.775 -7.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.410 -1.716 -7.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.185 -1.154 -6.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.493 -2.033 -6.201 1.00 0.00 H new ATOM 226 N THR A 13 -10.179 -2.363 -2.137 1.00 0.00 N ATOM 227 CA THR A 13 -10.570 -3.586 -1.378 1.00 0.00 C ATOM 228 C THR A 13 -9.851 -4.807 -1.956 1.00 0.00 C ATOM 229 O THR A 13 -9.499 -4.842 -3.118 1.00 0.00 O ATOM 230 CB THR A 13 -12.084 -3.788 -1.488 1.00 0.00 C ATOM 231 OG1 THR A 13 -12.481 -4.858 -0.642 1.00 0.00 O ATOM 232 CG2 THR A 13 -12.452 -4.114 -2.936 1.00 0.00 C ATOM 0 H THR A 13 -10.422 -2.370 -3.128 1.00 0.00 H new ATOM 0 HA THR A 13 -10.290 -3.466 -0.331 1.00 0.00 H new ATOM 0 HB THR A 13 -12.596 -2.876 -1.182 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.450 -4.987 -0.710 1.00 0.00 H new ATOM 0 HG21 THR A 13 -13.530 -4.258 -3.014 1.00 0.00 H new ATOM 0 HG22 THR A 13 -12.148 -3.291 -3.583 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.941 -5.026 -3.245 1.00 0.00 H new ATOM 240 N CYS A 14 -9.638 -5.814 -1.152 1.00 0.00 N ATOM 241 CA CYS A 14 -8.949 -7.038 -1.649 1.00 0.00 C ATOM 242 C CYS A 14 -9.998 -8.085 -2.036 1.00 0.00 C ATOM 243 O CYS A 14 -11.138 -7.998 -1.623 1.00 0.00 O ATOM 244 CB CYS A 14 -8.049 -7.599 -0.545 1.00 0.00 C ATOM 245 SG CYS A 14 -6.561 -6.578 -0.400 1.00 0.00 S ATOM 0 H CYS A 14 -9.913 -5.841 -0.170 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.342 -6.790 -2.520 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.586 -7.614 0.403 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.775 -8.629 -0.773 1.00 0.00 H new ATOM 250 N PRO A 15 -9.580 -9.046 -2.821 1.00 0.00 N ATOM 251 CA PRO A 15 -10.464 -10.130 -3.285 1.00 0.00 C ATOM 252 C PRO A 15 -10.666 -11.167 -2.177 1.00 0.00 C ATOM 253 O PRO A 15 -11.614 -11.104 -1.420 1.00 0.00 O ATOM 254 CB PRO A 15 -9.699 -10.733 -4.467 1.00 0.00 C ATOM 255 CG PRO A 15 -8.213 -10.355 -4.264 1.00 0.00 C ATOM 256 CD PRO A 15 -8.192 -9.142 -3.317 1.00 0.00 C ATOM 0 HA PRO A 15 -11.461 -9.784 -3.560 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -9.824 -11.815 -4.499 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -10.074 -10.341 -5.413 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.656 -11.189 -3.837 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -7.742 -10.111 -5.216 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -7.486 -9.287 -2.499 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.892 -8.234 -3.840 1.00 0.00 H new ATOM 264 N ALA A 16 -9.782 -12.123 -2.077 1.00 0.00 N ATOM 265 CA ALA A 16 -9.926 -13.162 -1.018 1.00 0.00 C ATOM 266 C ALA A 16 -8.730 -14.114 -1.072 1.00 0.00 C ATOM 267 O ALA A 16 -8.844 -15.287 -0.774 1.00 0.00 O ATOM 268 CB ALA A 16 -11.217 -13.951 -1.249 1.00 0.00 C ATOM 0 H ALA A 16 -8.968 -12.229 -2.682 1.00 0.00 H new ATOM 0 HA ALA A 16 -9.964 -12.681 -0.040 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -11.322 -14.711 -0.475 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -12.070 -13.273 -1.211 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.180 -14.432 -2.226 1.00 0.00 H new ATOM 274 N GLY A 17 -7.582 -13.621 -1.449 1.00 0.00 N ATOM 275 CA GLY A 17 -6.381 -14.500 -1.522 1.00 0.00 C ATOM 276 C GLY A 17 -5.198 -13.804 -0.848 1.00 0.00 C ATOM 277 O GLY A 17 -4.057 -14.178 -1.032 1.00 0.00 O ATOM 0 H GLY A 17 -7.424 -12.648 -1.710 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.584 -15.452 -1.032 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.142 -14.721 -2.562 1.00 0.00 H new ATOM 281 N LYS A 18 -5.460 -12.791 -0.068 1.00 0.00 N ATOM 282 CA LYS A 18 -4.350 -12.070 0.616 1.00 0.00 C ATOM 283 C LYS A 18 -4.790 -11.681 2.030 1.00 0.00 C ATOM 284 O LYS A 18 -5.962 -11.517 2.302 1.00 0.00 O ATOM 285 CB LYS A 18 -3.999 -10.811 -0.178 1.00 0.00 C ATOM 286 CG LYS A 18 -4.128 -11.099 -1.675 1.00 0.00 C ATOM 287 CD LYS A 18 -3.029 -12.072 -2.105 1.00 0.00 C ATOM 288 CE LYS A 18 -2.021 -11.342 -2.995 1.00 0.00 C ATOM 289 NZ LYS A 18 -1.081 -10.562 -2.143 1.00 0.00 N ATOM 0 H LYS A 18 -6.395 -12.432 0.125 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.475 -12.717 0.676 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.662 -9.993 0.104 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.983 -10.492 0.056 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.109 -11.523 -1.891 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.050 -10.172 -2.242 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.527 -12.481 -1.228 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.464 -12.913 -2.644 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.469 -12.060 -3.602 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.542 -10.677 -3.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.507 -9.936 -2.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.622 -9.990 -1.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.457 -11.215 -1.627 1.00 0.00 H new ATOM 303 N ASN A 19 -3.859 -11.533 2.933 1.00 0.00 N ATOM 304 CA ASN A 19 -4.229 -11.156 4.328 1.00 0.00 C ATOM 305 C ASN A 19 -3.497 -9.875 4.729 1.00 0.00 C ATOM 306 O ASN A 19 -3.465 -9.504 5.885 1.00 0.00 O ATOM 307 CB ASN A 19 -3.837 -12.285 5.284 1.00 0.00 C ATOM 308 CG ASN A 19 -5.085 -13.073 5.682 1.00 0.00 C ATOM 309 OD1 ASN A 19 -5.293 -13.358 6.844 1.00 0.00 O ATOM 310 ND2 ASN A 19 -5.931 -13.441 4.758 1.00 0.00 N ATOM 0 H ASN A 19 -2.860 -11.656 2.766 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.305 -10.989 4.381 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -3.114 -12.946 4.806 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.355 -11.874 6.171 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.767 -13.968 5.012 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -5.756 -13.202 3.782 1.00 0.00 H new ATOM 317 N LEU A 20 -2.909 -9.190 3.787 1.00 0.00 N ATOM 318 CA LEU A 20 -2.185 -7.935 4.126 1.00 0.00 C ATOM 319 C LEU A 20 -2.478 -6.868 3.072 1.00 0.00 C ATOM 320 O LEU A 20 -3.242 -7.079 2.150 1.00 0.00 O ATOM 321 CB LEU A 20 -0.679 -8.198 4.165 1.00 0.00 C ATOM 322 CG LEU A 20 -0.206 -8.242 5.617 1.00 0.00 C ATOM 323 CD1 LEU A 20 0.822 -9.360 5.785 1.00 0.00 C ATOM 324 CD2 LEU A 20 0.441 -6.904 5.983 1.00 0.00 C ATOM 0 H LEU A 20 -2.899 -9.445 2.800 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.521 -7.588 5.103 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.451 -9.141 3.669 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.148 -7.416 3.622 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.059 -8.428 6.270 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.159 -9.391 6.821 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.367 -10.315 5.523 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.674 -9.172 5.131 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.779 -6.934 7.019 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.293 -6.721 5.329 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.288 -6.102 5.862 1.00 0.00 H new ATOM 336 N CYS A 21 -1.862 -5.730 3.202 1.00 0.00 N ATOM 337 CA CYS A 21 -2.078 -4.634 2.218 1.00 0.00 C ATOM 338 C CYS A 21 -0.909 -3.663 2.349 1.00 0.00 C ATOM 339 O CYS A 21 -0.588 -3.220 3.433 1.00 0.00 O ATOM 340 CB CYS A 21 -3.398 -3.924 2.523 1.00 0.00 C ATOM 341 SG CYS A 21 -4.039 -3.141 1.021 1.00 0.00 S ATOM 0 H CYS A 21 -1.211 -5.509 3.955 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.130 -5.025 1.202 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.125 -4.639 2.909 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.246 -3.173 3.298 1.00 0.00 H new ATOM 346 N TYR A 22 -0.246 -3.349 1.274 1.00 0.00 N ATOM 347 CA TYR A 22 0.922 -2.436 1.389 1.00 0.00 C ATOM 348 C TYR A 22 0.857 -1.321 0.353 1.00 0.00 C ATOM 349 O TYR A 22 0.458 -1.523 -0.774 1.00 0.00 O ATOM 350 CB TYR A 22 2.210 -3.238 1.176 1.00 0.00 C ATOM 351 CG TYR A 22 2.385 -3.526 -0.300 1.00 0.00 C ATOM 352 CD1 TYR A 22 1.493 -4.382 -0.958 1.00 0.00 C ATOM 353 CD2 TYR A 22 3.430 -2.924 -1.011 1.00 0.00 C ATOM 354 CE1 TYR A 22 1.649 -4.639 -2.325 1.00 0.00 C ATOM 355 CE2 TYR A 22 3.583 -3.179 -2.379 1.00 0.00 C ATOM 356 CZ TYR A 22 2.693 -4.037 -3.035 1.00 0.00 C ATOM 357 OH TYR A 22 2.845 -4.288 -4.385 1.00 0.00 O ATOM 0 H TYR A 22 -0.458 -3.680 0.333 1.00 0.00 H new ATOM 0 HA TYR A 22 0.908 -1.987 2.382 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.066 -2.678 1.553 1.00 0.00 H new ATOM 0 HB3 TYR A 22 2.167 -4.171 1.737 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.685 -4.844 -0.411 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.118 -2.263 -0.504 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.963 -5.302 -2.832 1.00 0.00 H new ATOM 0 HE2 TYR A 22 4.388 -2.714 -2.928 1.00 0.00 H new ATOM 0 HH TYR A 22 3.245 -3.506 -4.820 1.00 0.00 H new ATOM 367 N LYS A 23 1.288 -0.151 0.724 1.00 0.00 N ATOM 368 CA LYS A 23 1.295 0.971 -0.244 1.00 0.00 C ATOM 369 C LYS A 23 2.679 1.030 -0.888 1.00 0.00 C ATOM 370 O LYS A 23 3.670 1.296 -0.229 1.00 0.00 O ATOM 371 CB LYS A 23 1.002 2.295 0.471 1.00 0.00 C ATOM 372 CG LYS A 23 0.229 2.031 1.766 1.00 0.00 C ATOM 373 CD LYS A 23 -0.528 3.296 2.173 1.00 0.00 C ATOM 374 CE LYS A 23 -0.419 3.493 3.686 1.00 0.00 C ATOM 375 NZ LYS A 23 -1.177 4.711 4.084 1.00 0.00 N ATOM 0 H LYS A 23 1.635 0.075 1.656 1.00 0.00 H new ATOM 0 HA LYS A 23 0.526 0.814 -1.000 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.935 2.812 0.694 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.423 2.949 -0.181 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.469 1.206 1.624 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.916 1.734 2.558 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.117 4.161 1.653 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.575 3.216 1.881 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.813 2.620 4.206 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.627 3.592 3.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.103 4.845 5.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.781 5.541 3.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.177 4.599 3.820 1.00 0.00 H new ATOM 389 N MET A 24 2.758 0.763 -2.164 1.00 0.00 N ATOM 390 CA MET A 24 4.075 0.792 -2.854 1.00 0.00 C ATOM 391 C MET A 24 4.445 2.240 -3.167 1.00 0.00 C ATOM 392 O MET A 24 3.905 2.844 -4.066 1.00 0.00 O ATOM 393 CB MET A 24 3.982 0.002 -4.160 1.00 0.00 C ATOM 394 CG MET A 24 2.756 0.458 -4.955 1.00 0.00 C ATOM 395 SD MET A 24 3.154 0.479 -6.721 1.00 0.00 S ATOM 396 CE MET A 24 4.532 1.650 -6.640 1.00 0.00 C ATOM 0 H MET A 24 1.963 0.526 -2.758 1.00 0.00 H new ATOM 0 HA MET A 24 4.835 0.347 -2.212 1.00 0.00 H new ATOM 0 HB2 MET A 24 4.886 0.151 -4.751 1.00 0.00 H new ATOM 0 HB3 MET A 24 3.912 -1.065 -3.946 1.00 0.00 H new ATOM 0 HG2 MET A 24 1.918 -0.214 -4.768 1.00 0.00 H new ATOM 0 HG3 MET A 24 2.447 1.451 -4.629 1.00 0.00 H new ATOM 0 HE1 MET A 24 4.668 2.120 -7.614 1.00 0.00 H new ATOM 0 HE2 MET A 24 4.316 2.415 -5.895 1.00 0.00 H new ATOM 0 HE3 MET A 24 5.444 1.121 -6.363 1.00 0.00 H new ATOM 406 N PHE A 25 5.357 2.803 -2.427 1.00 0.00 N ATOM 407 CA PHE A 25 5.755 4.216 -2.682 1.00 0.00 C ATOM 408 C PHE A 25 7.098 4.242 -3.416 1.00 0.00 C ATOM 409 O PHE A 25 7.601 3.220 -3.839 1.00 0.00 O ATOM 410 CB PHE A 25 5.893 4.953 -1.350 1.00 0.00 C ATOM 411 CG PHE A 25 4.528 5.220 -0.746 1.00 0.00 C ATOM 412 CD1 PHE A 25 3.368 4.691 -1.332 1.00 0.00 C ATOM 413 CD2 PHE A 25 4.429 5.989 0.419 1.00 0.00 C ATOM 414 CE1 PHE A 25 2.115 4.935 -0.752 1.00 0.00 C ATOM 415 CE2 PHE A 25 3.178 6.229 1.001 1.00 0.00 C ATOM 416 CZ PHE A 25 2.021 5.702 0.416 1.00 0.00 C ATOM 0 H PHE A 25 5.845 2.347 -1.656 1.00 0.00 H new ATOM 0 HA PHE A 25 4.995 4.703 -3.293 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.493 4.359 -0.660 1.00 0.00 H new ATOM 0 HB3 PHE A 25 6.420 5.895 -1.502 1.00 0.00 H new ATOM 0 HD1 PHE A 25 3.440 4.096 -2.230 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.320 6.399 0.871 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.222 4.531 -1.206 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.106 6.821 1.901 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.056 5.887 0.865 1.00 0.00 H new ATOM 426 N MET A 26 7.687 5.399 -3.569 1.00 0.00 N ATOM 427 CA MET A 26 8.997 5.472 -4.276 1.00 0.00 C ATOM 428 C MET A 26 9.848 6.590 -3.673 1.00 0.00 C ATOM 429 O MET A 26 9.357 7.442 -2.959 1.00 0.00 O ATOM 430 CB MET A 26 8.761 5.759 -5.761 1.00 0.00 C ATOM 431 CG MET A 26 8.424 4.455 -6.488 1.00 0.00 C ATOM 432 SD MET A 26 9.649 4.154 -7.787 1.00 0.00 S ATOM 433 CE MET A 26 8.614 3.105 -8.837 1.00 0.00 C ATOM 0 H MET A 26 7.320 6.291 -3.237 1.00 0.00 H new ATOM 0 HA MET A 26 9.518 4.521 -4.165 1.00 0.00 H new ATOM 0 HB2 MET A 26 7.947 6.474 -5.879 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.650 6.213 -6.200 1.00 0.00 H new ATOM 0 HG2 MET A 26 8.415 3.624 -5.782 1.00 0.00 H new ATOM 0 HG3 MET A 26 7.426 4.515 -6.922 1.00 0.00 H new ATOM 0 HE1 MET A 26 9.181 2.797 -9.716 1.00 0.00 H new ATOM 0 HE2 MET A 26 8.305 2.222 -8.277 1.00 0.00 H new ATOM 0 HE3 MET A 26 7.732 3.663 -9.152 1.00 0.00 H new ATOM 443 N VAL A 27 11.122 6.595 -3.958 1.00 0.00 N ATOM 444 CA VAL A 27 12.007 7.658 -3.404 1.00 0.00 C ATOM 445 C VAL A 27 12.198 8.754 -4.455 1.00 0.00 C ATOM 446 O VAL A 27 12.325 9.919 -4.137 1.00 0.00 O ATOM 447 CB VAL A 27 13.367 7.056 -3.043 1.00 0.00 C ATOM 448 CG1 VAL A 27 14.254 8.137 -2.420 1.00 0.00 C ATOM 449 CG2 VAL A 27 13.171 5.918 -2.038 1.00 0.00 C ATOM 0 H VAL A 27 11.588 5.908 -4.551 1.00 0.00 H new ATOM 0 HA VAL A 27 11.551 8.083 -2.510 1.00 0.00 H new ATOM 0 HB VAL A 27 13.843 6.668 -3.944 1.00 0.00 H new ATOM 0 HG11 VAL A 27 15.223 7.709 -2.163 1.00 0.00 H new ATOM 0 HG12 VAL A 27 14.394 8.949 -3.134 1.00 0.00 H new ATOM 0 HG13 VAL A 27 13.778 8.524 -1.519 1.00 0.00 H new ATOM 0 HG21 VAL A 27 14.139 5.489 -1.781 1.00 0.00 H new ATOM 0 HG22 VAL A 27 12.695 6.306 -1.137 1.00 0.00 H new ATOM 0 HG23 VAL A 27 12.539 5.148 -2.479 1.00 0.00 H new ATOM 459 N SER A 28 12.219 8.387 -5.708 1.00 0.00 N ATOM 460 CA SER A 28 12.403 9.405 -6.781 1.00 0.00 C ATOM 461 C SER A 28 11.044 9.991 -7.167 1.00 0.00 C ATOM 462 O SER A 28 10.753 10.194 -8.329 1.00 0.00 O ATOM 463 CB SER A 28 13.039 8.745 -8.003 1.00 0.00 C ATOM 464 OG SER A 28 14.239 8.091 -7.613 1.00 0.00 O ATOM 0 H SER A 28 12.117 7.426 -6.035 1.00 0.00 H new ATOM 0 HA SER A 28 13.052 10.202 -6.419 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.347 8.027 -8.444 1.00 0.00 H new ATOM 0 HB3 SER A 28 13.251 9.494 -8.766 1.00 0.00 H new ATOM 0 HG SER A 28 14.648 7.665 -8.395 1.00 0.00 H new ATOM 470 N ASN A 29 10.208 10.264 -6.203 1.00 0.00 N ATOM 471 CA ASN A 29 8.869 10.836 -6.519 1.00 0.00 C ATOM 472 C ASN A 29 8.838 12.313 -6.120 1.00 0.00 C ATOM 473 O ASN A 29 9.850 12.899 -5.789 1.00 0.00 O ATOM 474 CB ASN A 29 7.793 10.075 -5.741 1.00 0.00 C ATOM 475 CG ASN A 29 6.782 9.476 -6.719 1.00 0.00 C ATOM 476 OD1 ASN A 29 6.386 8.335 -6.578 1.00 0.00 O ATOM 477 ND2 ASN A 29 6.343 10.199 -7.712 1.00 0.00 N ATOM 0 H ASN A 29 10.394 10.116 -5.211 1.00 0.00 H new ATOM 0 HA ASN A 29 8.678 10.744 -7.588 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.250 9.285 -5.145 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.289 10.746 -5.046 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.668 9.807 -8.369 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.674 11.156 -7.831 1.00 0.00 H new ATOM 484 N LEU A 30 7.683 12.920 -6.147 1.00 0.00 N ATOM 485 CA LEU A 30 7.588 14.358 -5.769 1.00 0.00 C ATOM 486 C LEU A 30 6.750 14.497 -4.494 1.00 0.00 C ATOM 487 O LEU A 30 6.561 15.582 -3.982 1.00 0.00 O ATOM 488 CB LEU A 30 6.923 15.141 -6.902 1.00 0.00 C ATOM 489 CG LEU A 30 7.770 15.024 -8.170 1.00 0.00 C ATOM 490 CD1 LEU A 30 6.935 15.437 -9.383 1.00 0.00 C ATOM 491 CD2 LEU A 30 8.988 15.945 -8.056 1.00 0.00 C ATOM 0 H LEU A 30 6.801 12.482 -6.414 1.00 0.00 H new ATOM 0 HA LEU A 30 8.588 14.753 -5.592 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.920 14.755 -7.085 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.815 16.188 -6.620 1.00 0.00 H new ATOM 0 HG LEU A 30 8.101 13.993 -8.290 1.00 0.00 H new ATOM 0 HD11 LEU A 30 7.539 15.353 -10.286 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.066 14.784 -9.466 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.604 16.468 -9.262 1.00 0.00 H new ATOM 0 HD21 LEU A 30 9.592 15.862 -8.959 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.655 16.976 -7.935 1.00 0.00 H new ATOM 0 HD23 LEU A 30 9.585 15.653 -7.192 1.00 0.00 H new ATOM 503 N THR A 31 6.245 13.408 -3.979 1.00 0.00 N ATOM 504 CA THR A 31 5.420 13.486 -2.741 1.00 0.00 C ATOM 505 C THR A 31 5.859 12.396 -1.761 1.00 0.00 C ATOM 506 O THR A 31 6.490 12.671 -0.761 1.00 0.00 O ATOM 507 CB THR A 31 3.943 13.292 -3.099 1.00 0.00 C ATOM 508 OG1 THR A 31 3.627 14.077 -4.240 1.00 0.00 O ATOM 509 CG2 THR A 31 3.068 13.724 -1.921 1.00 0.00 C ATOM 0 H THR A 31 6.368 12.471 -4.362 1.00 0.00 H new ATOM 0 HA THR A 31 5.555 14.463 -2.276 1.00 0.00 H new ATOM 0 HB THR A 31 3.758 12.241 -3.318 1.00 0.00 H new ATOM 0 HG1 THR A 31 2.683 13.953 -4.471 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.018 13.585 -2.178 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.311 13.120 -1.047 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.251 14.775 -1.698 1.00 0.00 H new ATOM 517 N VAL A 32 5.528 11.162 -2.042 1.00 0.00 N ATOM 518 CA VAL A 32 5.917 10.045 -1.134 1.00 0.00 C ATOM 519 C VAL A 32 5.049 8.818 -1.453 1.00 0.00 C ATOM 520 O VAL A 32 5.568 7.751 -1.698 1.00 0.00 O ATOM 521 CB VAL A 32 5.735 10.487 0.336 1.00 0.00 C ATOM 522 CG1 VAL A 32 5.121 9.364 1.184 1.00 0.00 C ATOM 523 CG2 VAL A 32 7.101 10.854 0.923 1.00 0.00 C ATOM 0 H VAL A 32 5.001 10.880 -2.868 1.00 0.00 H new ATOM 0 HA VAL A 32 6.964 9.783 -1.283 1.00 0.00 H new ATOM 0 HB VAL A 32 5.063 11.345 0.353 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.006 9.706 2.212 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.145 9.095 0.780 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.775 8.493 1.163 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.979 11.167 1.960 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.760 9.987 0.880 1.00 0.00 H new ATOM 0 HG23 VAL A 32 7.537 11.670 0.347 1.00 0.00 H new ATOM 533 N PRO A 33 3.756 9.007 -1.435 1.00 0.00 N ATOM 534 CA PRO A 33 2.799 7.923 -1.714 1.00 0.00 C ATOM 535 C PRO A 33 2.732 7.644 -3.215 1.00 0.00 C ATOM 536 O PRO A 33 3.032 8.494 -4.027 1.00 0.00 O ATOM 537 CB PRO A 33 1.470 8.469 -1.187 1.00 0.00 C ATOM 538 CG PRO A 33 1.614 10.009 -1.154 1.00 0.00 C ATOM 539 CD PRO A 33 3.126 10.311 -1.141 1.00 0.00 C ATOM 0 HA PRO A 33 3.072 6.976 -1.248 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.644 8.170 -1.832 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.256 8.077 -0.193 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.136 10.461 -2.023 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.128 10.425 -0.271 1.00 0.00 H new ATOM 0 HD2 PRO A 33 3.390 11.059 -1.889 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.447 10.700 -0.175 1.00 0.00 H new ATOM 547 N VAL A 34 2.344 6.455 -3.591 1.00 0.00 N ATOM 548 CA VAL A 34 2.266 6.129 -5.036 1.00 0.00 C ATOM 549 C VAL A 34 1.095 5.171 -5.291 1.00 0.00 C ATOM 550 O VAL A 34 0.092 5.550 -5.863 1.00 0.00 O ATOM 551 CB VAL A 34 3.581 5.490 -5.490 1.00 0.00 C ATOM 552 CG1 VAL A 34 3.389 4.815 -6.850 1.00 0.00 C ATOM 553 CG2 VAL A 34 4.655 6.574 -5.610 1.00 0.00 C ATOM 0 H VAL A 34 2.079 5.700 -2.959 1.00 0.00 H new ATOM 0 HA VAL A 34 2.101 7.044 -5.605 1.00 0.00 H new ATOM 0 HB VAL A 34 3.890 4.743 -4.758 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.328 4.362 -7.167 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.624 4.043 -6.768 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.078 5.558 -7.584 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.593 6.123 -5.933 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.340 7.319 -6.341 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.798 7.054 -4.642 1.00 0.00 H new ATOM 563 N LYS A 35 1.204 3.934 -4.876 1.00 0.00 N ATOM 564 CA LYS A 35 0.082 2.979 -5.110 1.00 0.00 C ATOM 565 C LYS A 35 -0.035 2.016 -3.923 1.00 0.00 C ATOM 566 O LYS A 35 0.676 2.133 -2.946 1.00 0.00 O ATOM 567 CB LYS A 35 0.351 2.185 -6.390 1.00 0.00 C ATOM 568 CG LYS A 35 -0.637 2.616 -7.474 1.00 0.00 C ATOM 569 CD LYS A 35 0.127 3.245 -8.642 1.00 0.00 C ATOM 570 CE LYS A 35 -0.517 2.821 -9.963 1.00 0.00 C ATOM 571 NZ LYS A 35 -1.963 3.183 -9.950 1.00 0.00 N ATOM 0 H LYS A 35 2.014 3.548 -4.390 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.850 3.534 -5.214 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.374 2.354 -6.727 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.251 1.117 -6.196 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.210 1.756 -7.821 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.351 3.331 -7.066 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.118 4.331 -8.553 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.171 2.932 -8.618 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.016 3.311 -10.798 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.401 1.747 -10.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.321 3.217 -10.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.494 2.470 -9.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.084 4.115 -9.505 1.00 0.00 H new ATOM 585 N ARG A 36 -0.932 1.069 -4.004 1.00 0.00 N ATOM 586 CA ARG A 36 -1.103 0.095 -2.887 1.00 0.00 C ATOM 587 C ARG A 36 -1.816 -1.155 -3.411 1.00 0.00 C ATOM 588 O ARG A 36 -2.528 -1.106 -4.395 1.00 0.00 O ATOM 589 CB ARG A 36 -1.939 0.736 -1.777 1.00 0.00 C ATOM 590 CG ARG A 36 -2.378 -0.339 -0.780 1.00 0.00 C ATOM 591 CD ARG A 36 -2.658 0.311 0.577 1.00 0.00 C ATOM 592 NE ARG A 36 -1.955 -0.449 1.648 1.00 0.00 N ATOM 593 CZ ARG A 36 -2.087 -0.090 2.895 1.00 0.00 C ATOM 594 NH1 ARG A 36 -3.140 0.583 3.272 1.00 0.00 N ATOM 595 NH2 ARG A 36 -1.167 -0.402 3.767 1.00 0.00 N ATOM 0 H ARG A 36 -1.556 0.928 -4.799 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.127 -0.183 -2.489 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.357 1.504 -1.267 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.812 1.229 -2.204 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.272 -0.846 -1.144 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.601 -1.097 -0.679 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.321 1.348 0.572 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.731 0.325 0.771 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.371 -1.250 1.406 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.859 0.828 2.592 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.244 0.864 4.247 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.343 -0.927 3.474 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.272 -0.120 4.742 1.00 0.00 H new ATOM 609 N GLY A 37 -1.633 -2.277 -2.766 1.00 0.00 N ATOM 610 CA GLY A 37 -2.300 -3.527 -3.232 1.00 0.00 C ATOM 611 C GLY A 37 -2.410 -4.518 -2.069 1.00 0.00 C ATOM 612 O GLY A 37 -2.098 -4.199 -0.938 1.00 0.00 O ATOM 0 H GLY A 37 -1.050 -2.381 -1.936 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.292 -3.298 -3.622 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.731 -3.972 -4.049 1.00 0.00 H new ATOM 616 N CYS A 38 -2.855 -5.717 -2.337 1.00 0.00 N ATOM 617 CA CYS A 38 -2.990 -6.729 -1.248 1.00 0.00 C ATOM 618 C CYS A 38 -1.649 -7.442 -1.041 1.00 0.00 C ATOM 619 O CYS A 38 -0.705 -7.228 -1.774 1.00 0.00 O ATOM 620 CB CYS A 38 -4.058 -7.753 -1.634 1.00 0.00 C ATOM 621 SG CYS A 38 -5.571 -6.892 -2.133 1.00 0.00 S ATOM 0 H CYS A 38 -3.131 -6.040 -3.264 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.281 -6.230 -0.324 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.698 -8.379 -2.450 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.264 -8.414 -0.792 1.00 0.00 H new ATOM 626 N ILE A 39 -1.558 -8.289 -0.048 1.00 0.00 N ATOM 627 CA ILE A 39 -0.273 -9.008 0.199 1.00 0.00 C ATOM 628 C ILE A 39 -0.535 -10.282 1.015 1.00 0.00 C ATOM 629 O ILE A 39 -1.584 -10.462 1.596 1.00 0.00 O ATOM 630 CB ILE A 39 0.683 -8.077 0.971 1.00 0.00 C ATOM 631 CG1 ILE A 39 1.555 -7.308 -0.019 1.00 0.00 C ATOM 632 CG2 ILE A 39 1.601 -8.877 1.906 1.00 0.00 C ATOM 633 CD1 ILE A 39 2.581 -6.485 0.761 1.00 0.00 C ATOM 0 H ILE A 39 -2.314 -8.513 0.599 1.00 0.00 H new ATOM 0 HA ILE A 39 0.178 -9.289 -0.753 1.00 0.00 H new ATOM 0 HB ILE A 39 0.078 -7.392 1.566 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.060 -8.000 -0.693 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.938 -6.655 -0.636 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.264 -8.194 2.437 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.996 -9.428 2.626 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.196 -9.578 1.320 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.210 -5.931 0.063 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.063 -5.785 1.417 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.203 -7.151 1.359 1.00 0.00 H new ATOM 645 N ASP A 40 0.438 -11.150 1.072 1.00 0.00 N ATOM 646 CA ASP A 40 0.289 -12.405 1.860 1.00 0.00 C ATOM 647 C ASP A 40 1.443 -12.479 2.862 1.00 0.00 C ATOM 648 O ASP A 40 1.281 -12.893 3.992 1.00 0.00 O ATOM 649 CB ASP A 40 0.341 -13.613 0.921 1.00 0.00 C ATOM 650 CG ASP A 40 0.482 -14.894 1.745 1.00 0.00 C ATOM 651 OD1 ASP A 40 0.179 -14.852 2.926 1.00 0.00 O ATOM 652 OD2 ASP A 40 0.891 -15.895 1.180 1.00 0.00 O ATOM 0 H ASP A 40 1.337 -11.042 0.602 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.666 -12.411 2.385 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.564 -13.655 0.315 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.181 -13.516 0.233 1.00 0.00 H new ATOM 657 N VAL A 41 2.610 -12.061 2.449 1.00 0.00 N ATOM 658 CA VAL A 41 3.789 -12.075 3.358 1.00 0.00 C ATOM 659 C VAL A 41 4.490 -10.718 3.261 1.00 0.00 C ATOM 660 O VAL A 41 4.691 -10.195 2.183 1.00 0.00 O ATOM 661 CB VAL A 41 4.753 -13.183 2.931 1.00 0.00 C ATOM 662 CG1 VAL A 41 5.676 -13.538 4.097 1.00 0.00 C ATOM 663 CG2 VAL A 41 3.954 -14.421 2.519 1.00 0.00 C ATOM 0 H VAL A 41 2.797 -11.707 1.511 1.00 0.00 H new ATOM 0 HA VAL A 41 3.470 -12.260 4.384 1.00 0.00 H new ATOM 0 HB VAL A 41 5.352 -12.837 2.088 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.362 -14.328 3.791 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.246 -12.657 4.392 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.079 -13.883 4.941 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.640 -15.212 2.214 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.355 -14.765 3.362 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.297 -14.170 1.686 1.00 0.00 H new ATOM 673 N CYS A 42 4.848 -10.132 4.370 1.00 0.00 N ATOM 674 CA CYS A 42 5.515 -8.800 4.314 1.00 0.00 C ATOM 675 C CYS A 42 6.953 -8.901 4.833 1.00 0.00 C ATOM 676 O CYS A 42 7.207 -8.666 5.997 1.00 0.00 O ATOM 677 CB CYS A 42 4.734 -7.807 5.176 1.00 0.00 C ATOM 678 SG CYS A 42 5.528 -6.183 5.089 1.00 0.00 S ATOM 0 H CYS A 42 4.709 -10.514 5.306 1.00 0.00 H new ATOM 0 HA CYS A 42 5.537 -8.458 3.279 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.703 -7.739 4.829 1.00 0.00 H new ATOM 0 HB3 CYS A 42 4.700 -8.153 6.209 1.00 0.00 H new ATOM 683 N PRO A 43 7.852 -9.234 3.943 1.00 0.00 N ATOM 684 CA PRO A 43 9.283 -9.358 4.267 1.00 0.00 C ATOM 685 C PRO A 43 9.930 -7.968 4.299 1.00 0.00 C ATOM 686 O PRO A 43 9.261 -6.968 4.469 1.00 0.00 O ATOM 687 CB PRO A 43 9.839 -10.195 3.111 1.00 0.00 C ATOM 688 CG PRO A 43 8.854 -10.016 1.929 1.00 0.00 C ATOM 689 CD PRO A 43 7.524 -9.525 2.532 1.00 0.00 C ATOM 0 HA PRO A 43 9.474 -9.811 5.240 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.840 -9.862 2.836 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.919 -11.244 3.395 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.241 -9.296 1.208 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.714 -10.957 1.396 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.157 -8.637 2.017 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.746 -10.284 2.452 1.00 0.00 H new ATOM 697 N LYS A 44 11.223 -7.893 4.130 1.00 0.00 N ATOM 698 CA LYS A 44 11.894 -6.563 4.147 1.00 0.00 C ATOM 699 C LYS A 44 11.440 -5.751 2.930 1.00 0.00 C ATOM 700 O LYS A 44 10.558 -6.157 2.199 1.00 0.00 O ATOM 701 CB LYS A 44 13.412 -6.753 4.095 1.00 0.00 C ATOM 702 CG LYS A 44 13.859 -7.629 5.266 1.00 0.00 C ATOM 703 CD LYS A 44 15.040 -6.966 5.979 1.00 0.00 C ATOM 704 CE LYS A 44 16.163 -7.987 6.165 1.00 0.00 C ATOM 705 NZ LYS A 44 15.997 -8.677 7.476 1.00 0.00 N ATOM 0 H LYS A 44 11.840 -8.691 3.982 1.00 0.00 H new ATOM 0 HA LYS A 44 11.627 -6.033 5.061 1.00 0.00 H new ATOM 0 HB2 LYS A 44 13.699 -7.216 3.151 1.00 0.00 H new ATOM 0 HB3 LYS A 44 13.912 -5.785 4.140 1.00 0.00 H new ATOM 0 HG2 LYS A 44 13.033 -7.771 5.963 1.00 0.00 H new ATOM 0 HG3 LYS A 44 14.146 -8.617 4.906 1.00 0.00 H new ATOM 0 HD2 LYS A 44 15.399 -6.117 5.398 1.00 0.00 H new ATOM 0 HD3 LYS A 44 14.723 -6.578 6.947 1.00 0.00 H new ATOM 0 HE2 LYS A 44 16.145 -8.715 5.354 1.00 0.00 H new ATOM 0 HE3 LYS A 44 17.132 -7.489 6.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 16.761 -9.371 7.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 16.035 -7.977 8.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.079 -9.165 7.498 1.00 0.00 H new ATOM 719 N ASN A 45 12.033 -4.611 2.706 1.00 0.00 N ATOM 720 CA ASN A 45 11.630 -3.781 1.536 1.00 0.00 C ATOM 721 C ASN A 45 12.873 -3.406 0.724 1.00 0.00 C ATOM 722 O ASN A 45 13.948 -3.929 0.943 1.00 0.00 O ATOM 723 CB ASN A 45 10.935 -2.508 2.025 1.00 0.00 C ATOM 724 CG ASN A 45 11.906 -1.691 2.880 1.00 0.00 C ATOM 725 OD1 ASN A 45 12.219 -2.067 3.992 1.00 0.00 O ATOM 726 ND2 ASN A 45 12.396 -0.579 2.403 1.00 0.00 N ATOM 0 H ASN A 45 12.778 -4.219 3.282 1.00 0.00 H new ATOM 0 HA ASN A 45 10.943 -4.349 0.908 1.00 0.00 H new ATOM 0 HB2 ASN A 45 10.597 -1.916 1.174 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.050 -2.765 2.607 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.043 -0.025 2.964 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.132 -0.265 1.469 1.00 0.00 H new ATOM 733 N SER A 46 12.735 -2.510 -0.213 1.00 0.00 N ATOM 734 CA SER A 46 13.909 -2.107 -1.038 1.00 0.00 C ATOM 735 C SER A 46 14.100 -0.591 -0.953 1.00 0.00 C ATOM 736 O SER A 46 13.307 0.112 -0.358 1.00 0.00 O ATOM 737 CB SER A 46 13.671 -2.510 -2.495 1.00 0.00 C ATOM 738 OG SER A 46 14.898 -2.435 -3.209 1.00 0.00 O ATOM 0 H SER A 46 11.860 -2.039 -0.444 1.00 0.00 H new ATOM 0 HA SER A 46 14.803 -2.606 -0.663 1.00 0.00 H new ATOM 0 HB2 SER A 46 13.270 -3.522 -2.544 1.00 0.00 H new ATOM 0 HB3 SER A 46 12.931 -1.852 -2.950 1.00 0.00 H new ATOM 0 HG SER A 46 14.750 -2.694 -4.142 1.00 0.00 H new ATOM 744 N ALA A 47 15.148 -0.082 -1.541 1.00 0.00 N ATOM 745 CA ALA A 47 15.389 1.389 -1.492 1.00 0.00 C ATOM 746 C ALA A 47 14.759 2.052 -2.719 1.00 0.00 C ATOM 747 O ALA A 47 14.928 3.233 -2.952 1.00 0.00 O ATOM 748 CB ALA A 47 16.896 1.658 -1.484 1.00 0.00 C ATOM 0 H ALA A 47 15.847 -0.620 -2.053 1.00 0.00 H new ATOM 0 HA ALA A 47 14.941 1.800 -0.588 1.00 0.00 H new ATOM 0 HB1 ALA A 47 17.074 2.733 -1.448 1.00 0.00 H new ATOM 0 HB2 ALA A 47 17.345 1.187 -0.610 1.00 0.00 H new ATOM 0 HB3 ALA A 47 17.344 1.246 -2.388 1.00 0.00 H new ATOM 754 N LEU A 48 14.035 1.304 -3.505 1.00 0.00 N ATOM 755 CA LEU A 48 13.396 1.894 -4.715 1.00 0.00 C ATOM 756 C LEU A 48 11.901 2.093 -4.457 1.00 0.00 C ATOM 757 O LEU A 48 11.309 3.060 -4.893 1.00 0.00 O ATOM 758 CB LEU A 48 13.588 0.951 -5.904 1.00 0.00 C ATOM 759 CG LEU A 48 14.489 1.617 -6.946 1.00 0.00 C ATOM 760 CD1 LEU A 48 14.921 0.581 -7.983 1.00 0.00 C ATOM 761 CD2 LEU A 48 13.717 2.742 -7.641 1.00 0.00 C ATOM 0 H LEU A 48 13.858 0.310 -3.362 1.00 0.00 H new ATOM 0 HA LEU A 48 13.857 2.856 -4.937 1.00 0.00 H new ATOM 0 HB2 LEU A 48 14.033 0.014 -5.570 1.00 0.00 H new ATOM 0 HB3 LEU A 48 12.622 0.706 -6.347 1.00 0.00 H new ATOM 0 HG LEU A 48 15.371 2.029 -6.455 1.00 0.00 H new ATOM 0 HD11 LEU A 48 15.563 1.055 -8.725 1.00 0.00 H new ATOM 0 HD12 LEU A 48 15.469 -0.222 -7.489 1.00 0.00 H new ATOM 0 HD13 LEU A 48 14.040 0.169 -8.475 1.00 0.00 H new ATOM 0 HD21 LEU A 48 14.357 3.218 -8.384 1.00 0.00 H new ATOM 0 HD22 LEU A 48 12.836 2.329 -8.132 1.00 0.00 H new ATOM 0 HD23 LEU A 48 13.407 3.481 -6.902 1.00 0.00 H new ATOM 773 N VAL A 49 11.285 1.182 -3.754 1.00 0.00 N ATOM 774 CA VAL A 49 9.829 1.320 -3.470 1.00 0.00 C ATOM 775 C VAL A 49 9.587 1.177 -1.969 1.00 0.00 C ATOM 776 O VAL A 49 9.964 0.195 -1.362 1.00 0.00 O ATOM 777 CB VAL A 49 9.055 0.226 -4.208 1.00 0.00 C ATOM 778 CG1 VAL A 49 9.380 0.285 -5.701 1.00 0.00 C ATOM 779 CG2 VAL A 49 9.456 -1.145 -3.655 1.00 0.00 C ATOM 0 H VAL A 49 11.727 0.349 -3.365 1.00 0.00 H new ATOM 0 HA VAL A 49 9.489 2.299 -3.807 1.00 0.00 H new ATOM 0 HB VAL A 49 7.986 0.380 -4.063 1.00 0.00 H new ATOM 0 HG11 VAL A 49 8.828 -0.495 -6.225 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.095 1.260 -6.097 1.00 0.00 H new ATOM 0 HG13 VAL A 49 10.449 0.133 -5.847 1.00 0.00 H new ATOM 0 HG21 VAL A 49 8.905 -1.925 -4.181 1.00 0.00 H new ATOM 0 HG22 VAL A 49 10.526 -1.297 -3.799 1.00 0.00 H new ATOM 0 HG23 VAL A 49 9.223 -1.190 -2.591 1.00 0.00 H new ATOM 789 N LYS A 50 8.952 2.142 -1.361 1.00 0.00 N ATOM 790 CA LYS A 50 8.685 2.036 0.101 1.00 0.00 C ATOM 791 C LYS A 50 7.476 1.126 0.308 1.00 0.00 C ATOM 792 O LYS A 50 6.342 1.533 0.147 1.00 0.00 O ATOM 793 CB LYS A 50 8.394 3.419 0.695 1.00 0.00 C ATOM 794 CG LYS A 50 9.011 4.509 -0.186 1.00 0.00 C ATOM 795 CD LYS A 50 9.563 5.630 0.695 1.00 0.00 C ATOM 796 CE LYS A 50 8.642 6.849 0.610 1.00 0.00 C ATOM 797 NZ LYS A 50 9.464 8.084 0.471 1.00 0.00 N ATOM 0 H LYS A 50 8.609 2.992 -1.809 1.00 0.00 H new ATOM 0 HA LYS A 50 9.561 1.624 0.601 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.317 3.570 0.774 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.800 3.483 1.704 1.00 0.00 H new ATOM 0 HG2 LYS A 50 9.809 4.088 -0.798 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.261 4.906 -0.870 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.639 5.290 1.728 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.569 5.898 0.372 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.968 6.750 -0.241 1.00 0.00 H new ATOM 0 HE3 LYS A 50 8.021 6.912 1.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 9.445 8.616 1.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 10.445 7.824 0.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 9.077 8.675 -0.292 1.00 0.00 H new ATOM 811 N TYR A 51 7.712 -0.109 0.648 1.00 0.00 N ATOM 812 CA TYR A 51 6.584 -1.059 0.851 1.00 0.00 C ATOM 813 C TYR A 51 5.959 -0.832 2.229 1.00 0.00 C ATOM 814 O TYR A 51 6.512 -1.219 3.240 1.00 0.00 O ATOM 815 CB TYR A 51 7.118 -2.490 0.773 1.00 0.00 C ATOM 816 CG TYR A 51 6.779 -3.095 -0.569 1.00 0.00 C ATOM 817 CD1 TYR A 51 7.033 -2.384 -1.750 1.00 0.00 C ATOM 818 CD2 TYR A 51 6.213 -4.373 -0.632 1.00 0.00 C ATOM 819 CE1 TYR A 51 6.718 -2.954 -2.991 1.00 0.00 C ATOM 820 CE2 TYR A 51 5.899 -4.943 -1.871 1.00 0.00 C ATOM 821 CZ TYR A 51 6.151 -4.233 -3.051 1.00 0.00 C ATOM 822 OH TYR A 51 5.842 -4.793 -4.273 1.00 0.00 O ATOM 0 H TYR A 51 8.641 -0.503 0.795 1.00 0.00 H new ATOM 0 HA TYR A 51 5.830 -0.898 0.081 1.00 0.00 H new ATOM 0 HB2 TYR A 51 8.198 -2.492 0.920 1.00 0.00 H new ATOM 0 HB3 TYR A 51 6.686 -3.092 1.572 1.00 0.00 H new ATOM 0 HD1 TYR A 51 7.471 -1.398 -1.704 1.00 0.00 H new ATOM 0 HD2 TYR A 51 6.018 -4.921 0.278 1.00 0.00 H new ATOM 0 HE1 TYR A 51 6.913 -2.407 -3.901 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.463 -5.930 -1.917 1.00 0.00 H new ATOM 0 HH TYR A 51 4.882 -4.697 -4.443 1.00 0.00 H new ATOM 832 N VAL A 52 4.805 -0.220 2.284 1.00 0.00 N ATOM 833 CA VAL A 52 4.158 0.005 3.612 1.00 0.00 C ATOM 834 C VAL A 52 3.040 -1.022 3.803 1.00 0.00 C ATOM 835 O VAL A 52 1.876 -0.721 3.638 1.00 0.00 O ATOM 836 CB VAL A 52 3.574 1.424 3.698 1.00 0.00 C ATOM 837 CG1 VAL A 52 4.491 2.298 4.555 1.00 0.00 C ATOM 838 CG2 VAL A 52 3.457 2.037 2.300 1.00 0.00 C ATOM 0 H VAL A 52 4.287 0.130 1.478 1.00 0.00 H new ATOM 0 HA VAL A 52 4.908 -0.107 4.395 1.00 0.00 H new ATOM 0 HB VAL A 52 2.582 1.371 4.147 1.00 0.00 H new ATOM 0 HG11 VAL A 52 4.079 3.305 4.618 1.00 0.00 H new ATOM 0 HG12 VAL A 52 4.566 1.874 5.556 1.00 0.00 H new ATOM 0 HG13 VAL A 52 5.482 2.339 4.103 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.042 3.042 2.377 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.444 2.086 1.841 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.801 1.420 1.686 1.00 0.00 H new ATOM 848 N CYS A 53 3.392 -2.236 4.143 1.00 0.00 N ATOM 849 CA CYS A 53 2.365 -3.305 4.334 1.00 0.00 C ATOM 850 C CYS A 53 1.699 -3.163 5.706 1.00 0.00 C ATOM 851 O CYS A 53 2.241 -2.562 6.612 1.00 0.00 O ATOM 852 CB CYS A 53 3.044 -4.672 4.252 1.00 0.00 C ATOM 853 SG CYS A 53 4.094 -4.903 5.707 1.00 0.00 S ATOM 0 H CYS A 53 4.355 -2.535 4.298 1.00 0.00 H new ATOM 0 HA CYS A 53 1.607 -3.211 3.557 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.294 -5.461 4.201 1.00 0.00 H new ATOM 0 HB3 CYS A 53 3.641 -4.741 3.343 1.00 0.00 H new ATOM 858 N CYS A 54 0.529 -3.725 5.866 1.00 0.00 N ATOM 859 CA CYS A 54 -0.169 -3.638 7.178 1.00 0.00 C ATOM 860 C CYS A 54 -1.250 -4.710 7.259 1.00 0.00 C ATOM 861 O CYS A 54 -1.584 -5.356 6.281 1.00 0.00 O ATOM 862 CB CYS A 54 -0.835 -2.271 7.338 1.00 0.00 C ATOM 863 SG CYS A 54 -2.113 -2.077 6.073 1.00 0.00 S ATOM 0 H CYS A 54 0.028 -4.241 5.142 1.00 0.00 H new ATOM 0 HA CYS A 54 0.568 -3.783 7.968 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -1.274 -2.182 8.332 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -0.092 -1.479 7.245 1.00 0.00 H new ATOM 868 N ASN A 55 -1.818 -4.875 8.420 1.00 0.00 N ATOM 869 CA ASN A 55 -2.901 -5.873 8.593 1.00 0.00 C ATOM 870 C ASN A 55 -4.055 -5.209 9.361 1.00 0.00 C ATOM 871 O ASN A 55 -4.993 -5.857 9.778 1.00 0.00 O ATOM 872 CB ASN A 55 -2.337 -7.100 9.347 1.00 0.00 C ATOM 873 CG ASN A 55 -3.112 -7.378 10.642 1.00 0.00 C ATOM 874 OD1 ASN A 55 -2.666 -7.034 11.718 1.00 0.00 O ATOM 875 ND2 ASN A 55 -4.262 -7.991 10.578 1.00 0.00 N ATOM 0 H ASN A 55 -1.574 -4.355 9.263 1.00 0.00 H new ATOM 0 HA ASN A 55 -3.281 -6.217 7.631 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -2.383 -7.976 8.701 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -1.286 -6.931 9.581 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -4.787 -8.181 11.432 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -4.636 -8.280 9.674 1.00 0.00 H new ATOM 882 N THR A 56 -3.992 -3.915 9.552 1.00 0.00 N ATOM 883 CA THR A 56 -5.085 -3.227 10.297 1.00 0.00 C ATOM 884 C THR A 56 -6.303 -3.039 9.385 1.00 0.00 C ATOM 885 O THR A 56 -6.414 -3.656 8.345 1.00 0.00 O ATOM 886 CB THR A 56 -4.591 -1.860 10.774 1.00 0.00 C ATOM 887 OG1 THR A 56 -4.165 -1.096 9.655 1.00 0.00 O ATOM 888 CG2 THR A 56 -3.422 -2.049 11.742 1.00 0.00 C ATOM 0 H THR A 56 -3.237 -3.311 9.227 1.00 0.00 H new ATOM 0 HA THR A 56 -5.372 -3.835 11.155 1.00 0.00 H new ATOM 0 HB THR A 56 -5.400 -1.337 11.284 1.00 0.00 H new ATOM 0 HG1 THR A 56 -4.195 -1.652 8.849 1.00 0.00 H new ATOM 0 HG21 THR A 56 -3.070 -1.075 12.082 1.00 0.00 H new ATOM 0 HG22 THR A 56 -3.751 -2.636 12.600 1.00 0.00 H new ATOM 0 HG23 THR A 56 -2.611 -2.571 11.235 1.00 0.00 H new ATOM 896 N ASP A 57 -7.225 -2.201 9.781 1.00 0.00 N ATOM 897 CA ASP A 57 -8.449 -1.977 8.955 1.00 0.00 C ATOM 898 C ASP A 57 -8.063 -1.537 7.541 1.00 0.00 C ATOM 899 O ASP A 57 -8.823 -1.695 6.606 1.00 0.00 O ATOM 900 CB ASP A 57 -9.309 -0.892 9.608 1.00 0.00 C ATOM 901 CG ASP A 57 -10.497 -1.541 10.320 1.00 0.00 C ATOM 902 OD1 ASP A 57 -10.337 -1.925 11.467 1.00 0.00 O ATOM 903 OD2 ASP A 57 -11.546 -1.645 9.707 1.00 0.00 O ATOM 0 H ASP A 57 -7.183 -1.660 10.645 1.00 0.00 H new ATOM 0 HA ASP A 57 -9.011 -2.909 8.894 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -8.713 -0.320 10.320 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -9.663 -0.190 8.853 1.00 0.00 H new ATOM 908 N ARG A 58 -6.893 -0.990 7.369 1.00 0.00 N ATOM 909 CA ARG A 58 -6.475 -0.549 6.008 1.00 0.00 C ATOM 910 C ARG A 58 -5.791 -1.710 5.286 1.00 0.00 C ATOM 911 O ARG A 58 -4.976 -1.514 4.404 1.00 0.00 O ATOM 912 CB ARG A 58 -5.500 0.624 6.129 1.00 0.00 C ATOM 913 CG ARG A 58 -6.261 1.876 6.567 1.00 0.00 C ATOM 914 CD ARG A 58 -5.995 2.143 8.048 1.00 0.00 C ATOM 915 NE ARG A 58 -4.735 2.927 8.192 1.00 0.00 N ATOM 916 CZ ARG A 58 -4.471 3.537 9.314 1.00 0.00 C ATOM 917 NH1 ARG A 58 -4.953 4.728 9.539 1.00 0.00 N ATOM 918 NH2 ARG A 58 -3.723 2.955 10.212 1.00 0.00 N ATOM 0 H ARG A 58 -6.209 -0.829 8.109 1.00 0.00 H new ATOM 0 HA ARG A 58 -7.351 -0.234 5.441 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.719 0.389 6.852 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -5.007 0.801 5.173 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -5.947 2.732 5.970 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.329 1.743 6.397 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -6.829 2.691 8.485 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -5.914 1.201 8.590 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.079 2.986 7.413 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -5.537 5.183 8.837 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -4.746 5.204 10.417 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -3.346 2.024 10.036 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -3.516 3.431 11.090 1.00 0.00 H new ATOM 932 N CYS A 59 -6.112 -2.921 5.655 1.00 0.00 N ATOM 933 CA CYS A 59 -5.476 -4.100 4.997 1.00 0.00 C ATOM 934 C CYS A 59 -6.340 -5.343 5.238 1.00 0.00 C ATOM 935 O CYS A 59 -7.160 -5.708 4.418 1.00 0.00 O ATOM 936 CB CYS A 59 -4.068 -4.333 5.572 1.00 0.00 C ATOM 937 SG CYS A 59 -3.692 -3.084 6.827 1.00 0.00 S ATOM 0 H CYS A 59 -6.788 -3.145 6.385 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.394 -3.910 3.927 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.006 -5.329 6.010 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.329 -4.290 4.772 1.00 0.00 H new ATOM 942 N ASN A 60 -6.167 -5.996 6.357 1.00 0.00 N ATOM 943 CA ASN A 60 -6.984 -7.212 6.644 1.00 0.00 C ATOM 944 C ASN A 60 -7.611 -7.077 8.038 1.00 0.00 C ATOM 945 O ASN A 60 -8.614 -7.726 8.282 1.00 0.00 O ATOM 946 CB ASN A 60 -6.080 -8.466 6.538 1.00 0.00 C ATOM 947 CG ASN A 60 -6.136 -9.334 7.805 1.00 0.00 C ATOM 948 OD1 ASN A 60 -7.196 -9.570 8.353 1.00 0.00 O ATOM 949 ND2 ASN A 60 -5.033 -9.839 8.286 1.00 0.00 N ATOM 950 OXT ASN A 60 -7.075 -6.326 8.837 1.00 0.00 O ATOM 0 H ASN A 60 -5.497 -5.741 7.083 1.00 0.00 H new ATOM 0 HA ASN A 60 -7.792 -7.316 5.919 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -6.388 -9.061 5.678 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -5.051 -8.155 6.358 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -5.062 -10.429 9.118 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -4.142 -9.644 7.830 1.00 0.00 H new