USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 454 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 50 THR OG1 : rot -87:sc= 0.341! USER MOD Set 1.2: A 51 GLN : amide:sc= 0 X(o=0.34,f=0.086) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -157:sc= -0.624 (180deg=-2.02!) USER MOD Single : A 11 HIS : no HD1:sc= -0.429 K(o=-0.43,f=-1.6) USER MOD Single : A 12 THR OG1 : rot 172:sc= -12.9! USER MOD Single : A 14 ASN : amide:sc= -0.572 K(o=-0.57,f=-2.3!) USER MOD Single : A 15 SER OG : rot 170:sc= -0.174 USER MOD Single : A 17 THR OG1 : rot 174:sc= -1.4 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ -114:sc= -0.731 (180deg=-2.13!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 142:sc= -0.844! USER MOD Single : A 29 TYR OH : rot 30:sc= -1.98! USER MOD Single : A 31 ASN : amide:sc= -5.66! C(o=-5.7!,f=-10!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -3.38! C(o=-3.4!,f=-3.7!) USER MOD Single : A 40 THR OG1 : rot 152:sc= 0.0986 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 41:sc= 0.0256 USER MOD ----------------------------------------------------------------- ATOM 32 N VAL A 3 8.742 -10.249 1.099 1.00 0.00 N ATOM 33 CA VAL A 3 7.261 -10.118 1.068 1.00 0.00 C ATOM 34 C VAL A 3 6.700 -10.283 2.487 1.00 0.00 C ATOM 35 O VAL A 3 5.676 -9.727 2.827 1.00 0.00 O ATOM 36 CB VAL A 3 6.684 -11.201 0.158 1.00 0.00 C ATOM 37 CG1 VAL A 3 5.165 -11.057 0.087 1.00 0.00 C ATOM 38 CG2 VAL A 3 7.273 -11.053 -1.247 1.00 0.00 C ATOM 0 HA VAL A 3 6.986 -9.134 0.688 1.00 0.00 H new ATOM 0 HB VAL A 3 6.937 -12.182 0.560 1.00 0.00 H new ATOM 0 HG11 VAL A 3 4.756 -11.831 -0.563 1.00 0.00 H new ATOM 0 HG12 VAL A 3 4.742 -11.162 1.086 1.00 0.00 H new ATOM 0 HG13 VAL A 3 4.911 -10.076 -0.313 1.00 0.00 H new ATOM 0 HG21 VAL A 3 6.862 -11.825 -1.897 1.00 0.00 H new ATOM 0 HG22 VAL A 3 7.020 -10.071 -1.646 1.00 0.00 H new ATOM 0 HG23 VAL A 3 8.357 -11.158 -1.200 1.00 0.00 H new ATOM 48 N GLU A 4 7.361 -11.039 3.320 1.00 0.00 N ATOM 49 CA GLU A 4 6.857 -11.232 4.712 1.00 0.00 C ATOM 50 C GLU A 4 6.716 -9.876 5.404 1.00 0.00 C ATOM 51 O GLU A 4 5.699 -9.579 5.997 1.00 0.00 O ATOM 52 CB GLU A 4 7.839 -12.102 5.496 1.00 0.00 C ATOM 53 CG GLU A 4 7.159 -12.616 6.767 1.00 0.00 C ATOM 54 CD GLU A 4 7.497 -14.095 6.965 1.00 0.00 C ATOM 55 OE1 GLU A 4 8.567 -14.373 7.479 1.00 0.00 O ATOM 56 OE2 GLU A 4 6.680 -14.923 6.599 1.00 0.00 O ATOM 0 H GLU A 4 8.227 -11.531 3.099 1.00 0.00 H new ATOM 0 HA GLU A 4 5.884 -11.722 4.676 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.169 -12.940 4.883 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.728 -11.526 5.753 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.491 -12.038 7.629 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.079 -12.486 6.693 1.00 0.00 H new ATOM 63 N SER A 5 7.727 -9.055 5.345 1.00 0.00 N ATOM 64 CA SER A 5 7.643 -7.724 6.005 1.00 0.00 C ATOM 65 C SER A 5 6.999 -6.721 5.051 1.00 0.00 C ATOM 66 O SER A 5 6.040 -6.058 5.393 1.00 0.00 O ATOM 67 CB SER A 5 9.047 -7.250 6.381 1.00 0.00 C ATOM 68 OG SER A 5 9.028 -5.843 6.585 1.00 0.00 O ATOM 0 H SER A 5 8.608 -9.249 4.868 1.00 0.00 H new ATOM 0 HA SER A 5 7.036 -7.804 6.907 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.384 -7.756 7.286 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.753 -7.505 5.591 1.00 0.00 H new ATOM 0 HG SER A 5 9.926 -5.535 6.828 1.00 0.00 H new ATOM 74 N CYS A 6 7.507 -6.600 3.855 1.00 0.00 N ATOM 75 CA CYS A 6 6.900 -5.635 2.898 1.00 0.00 C ATOM 76 C CYS A 6 5.385 -5.805 2.924 1.00 0.00 C ATOM 77 O CYS A 6 4.642 -4.883 2.657 1.00 0.00 O ATOM 78 CB CYS A 6 7.409 -5.903 1.482 1.00 0.00 C ATOM 79 SG CYS A 6 8.152 -4.394 0.818 1.00 0.00 S ATOM 0 H CYS A 6 8.309 -7.123 3.502 1.00 0.00 H new ATOM 0 HA CYS A 6 7.174 -4.620 3.187 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.143 -6.709 1.494 1.00 0.00 H new ATOM 0 HB3 CYS A 6 6.588 -6.229 0.844 1.00 0.00 H new ATOM 84 N LEU A 7 4.918 -6.979 3.244 1.00 0.00 N ATOM 85 CA LEU A 7 3.449 -7.198 3.288 1.00 0.00 C ATOM 86 C LEU A 7 2.943 -6.961 4.704 1.00 0.00 C ATOM 87 O LEU A 7 1.997 -6.231 4.913 1.00 0.00 O ATOM 88 CB LEU A 7 3.120 -8.618 2.822 1.00 0.00 C ATOM 89 CG LEU A 7 3.493 -8.783 1.339 1.00 0.00 C ATOM 90 CD1 LEU A 7 2.690 -9.938 0.741 1.00 0.00 C ATOM 91 CD2 LEU A 7 3.176 -7.500 0.562 1.00 0.00 C ATOM 0 H LEU A 7 5.488 -7.792 3.476 1.00 0.00 H new ATOM 0 HA LEU A 7 2.953 -6.496 2.618 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.665 -9.343 3.426 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.058 -8.819 2.963 1.00 0.00 H new ATOM 0 HG LEU A 7 4.561 -8.990 1.267 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.952 -10.057 -0.310 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.920 -10.858 1.279 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.625 -9.724 0.827 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.446 -7.633 -0.486 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.111 -7.283 0.638 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.746 -6.671 0.981 1.00 0.00 H new ATOM 103 N ALA A 8 3.581 -7.523 5.691 1.00 0.00 N ATOM 104 CA ALA A 8 3.130 -7.255 7.078 1.00 0.00 C ATOM 105 C ALA A 8 3.065 -5.739 7.197 1.00 0.00 C ATOM 106 O ALA A 8 2.006 -5.146 7.162 1.00 0.00 O ATOM 107 CB ALA A 8 4.141 -7.821 8.080 1.00 0.00 C ATOM 0 H ALA A 8 4.383 -8.147 5.598 1.00 0.00 H new ATOM 0 HA ALA A 8 2.168 -7.721 7.290 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.800 -7.618 9.095 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.232 -8.898 7.936 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.111 -7.350 7.923 1.00 0.00 H new ATOM 113 N LYS A 9 4.210 -5.112 7.240 1.00 0.00 N ATOM 114 CA LYS A 9 4.266 -3.624 7.264 1.00 0.00 C ATOM 115 C LYS A 9 3.187 -3.051 8.196 1.00 0.00 C ATOM 116 O LYS A 9 2.492 -3.791 8.863 1.00 0.00 O ATOM 117 CB LYS A 9 4.025 -3.164 5.822 1.00 0.00 C ATOM 118 CG LYS A 9 5.339 -2.645 5.238 1.00 0.00 C ATOM 119 CD LYS A 9 5.106 -2.074 3.840 1.00 0.00 C ATOM 120 CE LYS A 9 6.298 -1.197 3.453 1.00 0.00 C ATOM 121 NZ LYS A 9 6.678 -0.341 4.612 1.00 0.00 N ATOM 0 H LYS A 9 5.119 -5.574 7.260 1.00 0.00 H new ATOM 0 HA LYS A 9 5.228 -3.274 7.640 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.647 -3.991 5.221 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.267 -2.381 5.798 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.756 -1.876 5.888 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.069 -3.453 5.192 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.984 -2.882 3.119 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.187 -1.489 3.821 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.141 -1.820 3.155 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.043 -0.575 2.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.191 0.497 4.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.820 -0.040 5.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.288 -0.882 5.257 1.00 0.00 H new ATOM 135 N PRO A 10 3.050 -1.743 8.204 1.00 0.00 N ATOM 136 CA PRO A 10 2.020 -1.087 9.018 1.00 0.00 C ATOM 137 C PRO A 10 0.667 -1.264 8.316 1.00 0.00 C ATOM 138 O PRO A 10 -0.365 -0.849 8.803 1.00 0.00 O ATOM 139 CB PRO A 10 2.463 0.378 9.065 1.00 0.00 C ATOM 140 CG PRO A 10 3.392 0.592 7.849 1.00 0.00 C ATOM 141 CD PRO A 10 3.895 -0.803 7.426 1.00 0.00 C ATOM 0 HA PRO A 10 1.908 -1.491 10.024 1.00 0.00 H new ATOM 0 HB2 PRO A 10 1.603 1.046 9.019 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.986 0.596 9.996 1.00 0.00 H new ATOM 0 HG2 PRO A 10 2.855 1.074 7.032 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.227 1.242 8.109 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.782 -0.959 6.353 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.952 -0.933 7.657 1.00 0.00 H new ATOM 149 N HIS A 11 0.687 -1.911 7.174 1.00 0.00 N ATOM 150 CA HIS A 11 -0.555 -2.178 6.403 1.00 0.00 C ATOM 151 C HIS A 11 -1.105 -0.915 5.761 1.00 0.00 C ATOM 152 O HIS A 11 -0.754 0.196 6.104 1.00 0.00 O ATOM 153 CB HIS A 11 -1.632 -2.774 7.308 1.00 0.00 C ATOM 154 CG HIS A 11 -1.750 -4.253 7.042 1.00 0.00 C ATOM 155 ND1 HIS A 11 -0.746 -4.984 6.413 1.00 0.00 N ATOM 156 CD2 HIS A 11 -2.749 -5.153 7.317 1.00 0.00 C ATOM 157 CE1 HIS A 11 -1.165 -6.261 6.335 1.00 0.00 C ATOM 158 NE2 HIS A 11 -2.378 -6.418 6.872 1.00 0.00 N ATOM 0 H HIS A 11 1.537 -2.271 6.740 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.291 -2.886 5.617 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.380 -2.601 8.354 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.588 -2.283 7.125 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.682 -4.915 7.805 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.590 -7.061 5.892 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.917 -7.281 6.941 1.00 0.00 H new ATOM 166 N THR A 12 -1.982 -1.134 4.828 1.00 0.00 N ATOM 167 CA THR A 12 -2.669 -0.057 4.071 1.00 0.00 C ATOM 168 C THR A 12 -2.503 1.329 4.708 1.00 0.00 C ATOM 169 O THR A 12 -2.116 2.265 4.040 1.00 0.00 O ATOM 170 CB THR A 12 -4.146 -0.471 3.990 1.00 0.00 C ATOM 171 OG1 THR A 12 -4.718 -0.065 2.769 1.00 0.00 O ATOM 172 CG2 THR A 12 -4.936 0.126 5.153 1.00 0.00 C ATOM 0 H THR A 12 -2.265 -2.072 4.545 1.00 0.00 H new ATOM 0 HA THR A 12 -2.225 0.047 3.081 1.00 0.00 H new ATOM 0 HB THR A 12 -4.190 -1.558 4.051 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.616 -0.449 2.684 1.00 0.00 H new ATOM 0 HG21 THR A 12 -5.980 -0.179 5.078 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.521 -0.230 6.096 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.872 1.213 5.116 1.00 0.00 H new ATOM 180 N GLU A 13 -2.792 1.490 5.971 1.00 0.00 N ATOM 181 CA GLU A 13 -2.641 2.843 6.575 1.00 0.00 C ATOM 182 C GLU A 13 -1.309 3.443 6.129 1.00 0.00 C ATOM 183 O GLU A 13 -0.260 3.149 6.667 1.00 0.00 O ATOM 184 CB GLU A 13 -2.680 2.755 8.098 1.00 0.00 C ATOM 185 CG GLU A 13 -2.670 4.171 8.676 1.00 0.00 C ATOM 186 CD GLU A 13 -3.844 4.342 9.642 1.00 0.00 C ATOM 187 OE1 GLU A 13 -4.906 3.816 9.353 1.00 0.00 O ATOM 188 OE2 GLU A 13 -3.661 4.998 10.654 1.00 0.00 O ATOM 0 H GLU A 13 -3.120 0.758 6.600 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.464 3.476 6.243 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -3.574 2.222 8.422 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.822 2.192 8.465 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.730 4.356 9.195 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.739 4.903 7.871 1.00 0.00 H new ATOM 195 N ASN A 14 -1.356 4.274 5.129 1.00 0.00 N ATOM 196 CA ASN A 14 -0.122 4.904 4.598 1.00 0.00 C ATOM 197 C ASN A 14 -0.480 5.576 3.279 1.00 0.00 C ATOM 198 O ASN A 14 -1.616 5.955 3.062 1.00 0.00 O ATOM 199 CB ASN A 14 0.940 3.827 4.354 1.00 0.00 C ATOM 200 CG ASN A 14 2.146 4.088 5.257 1.00 0.00 C ATOM 201 OD1 ASN A 14 2.015 4.682 6.308 1.00 0.00 O ATOM 202 ND2 ASN A 14 3.325 3.665 4.890 1.00 0.00 N ATOM 0 H ASN A 14 -2.214 4.547 4.650 1.00 0.00 H new ATOM 0 HA ASN A 14 0.274 5.632 5.306 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.526 2.840 4.558 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.247 3.834 3.308 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.136 3.833 5.486 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.436 3.166 4.007 1.00 0.00 H new ATOM 209 N SER A 15 0.454 5.728 2.387 1.00 0.00 N ATOM 210 CA SER A 15 0.105 6.371 1.101 1.00 0.00 C ATOM 211 C SER A 15 1.327 6.449 0.201 1.00 0.00 C ATOM 212 O SER A 15 2.342 5.828 0.446 1.00 0.00 O ATOM 213 CB SER A 15 -0.411 7.777 1.377 1.00 0.00 C ATOM 214 OG SER A 15 0.548 8.484 2.152 1.00 0.00 O ATOM 0 H SER A 15 1.427 5.440 2.492 1.00 0.00 H new ATOM 0 HA SER A 15 -0.662 5.780 0.600 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.595 8.300 0.439 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.362 7.730 1.908 1.00 0.00 H new ATOM 0 HG SER A 15 0.299 9.431 2.196 1.00 0.00 H new ATOM 220 N PHE A 16 1.228 7.213 -0.846 1.00 0.00 N ATOM 221 CA PHE A 16 2.366 7.345 -1.781 1.00 0.00 C ATOM 222 C PHE A 16 1.966 8.311 -2.896 1.00 0.00 C ATOM 223 O PHE A 16 0.843 8.296 -3.366 1.00 0.00 O ATOM 224 CB PHE A 16 2.689 5.968 -2.374 1.00 0.00 C ATOM 225 CG PHE A 16 3.522 6.127 -3.625 1.00 0.00 C ATOM 226 CD1 PHE A 16 4.851 6.560 -3.533 1.00 0.00 C ATOM 227 CD2 PHE A 16 2.962 5.844 -4.875 1.00 0.00 C ATOM 228 CE1 PHE A 16 5.618 6.706 -4.694 1.00 0.00 C ATOM 229 CE2 PHE A 16 3.730 5.991 -6.035 1.00 0.00 C ATOM 230 CZ PHE A 16 5.059 6.421 -5.945 1.00 0.00 C ATOM 0 H PHE A 16 0.400 7.755 -1.093 1.00 0.00 H new ATOM 0 HA PHE A 16 3.246 7.726 -1.262 1.00 0.00 H new ATOM 0 HB2 PHE A 16 3.227 5.365 -1.643 1.00 0.00 H new ATOM 0 HB3 PHE A 16 1.766 5.437 -2.607 1.00 0.00 H new ATOM 0 HD1 PHE A 16 5.283 6.781 -2.568 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.937 5.512 -4.945 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.643 7.039 -4.625 1.00 0.00 H new ATOM 0 HE2 PHE A 16 3.297 5.773 -7.000 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.653 6.533 -6.840 1.00 0.00 H new ATOM 240 N THR A 17 2.861 9.149 -3.335 1.00 0.00 N ATOM 241 CA THR A 17 2.491 10.091 -4.427 1.00 0.00 C ATOM 242 C THR A 17 2.967 9.514 -5.757 1.00 0.00 C ATOM 243 O THR A 17 3.791 8.624 -5.792 1.00 0.00 O ATOM 244 CB THR A 17 3.098 11.483 -4.195 1.00 0.00 C ATOM 245 OG1 THR A 17 3.672 11.955 -5.408 1.00 0.00 O ATOM 246 CG2 THR A 17 4.172 11.426 -3.104 1.00 0.00 C ATOM 0 H THR A 17 3.819 9.223 -2.992 1.00 0.00 H new ATOM 0 HA THR A 17 1.408 10.210 -4.442 1.00 0.00 H new ATOM 0 HB THR A 17 2.310 12.163 -3.871 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.973 12.880 -5.289 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.591 12.421 -2.953 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.727 11.075 -2.173 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.964 10.741 -3.408 1.00 0.00 H new ATOM 254 N ASN A 18 2.433 9.982 -6.850 1.00 0.00 N ATOM 255 CA ASN A 18 2.838 9.416 -8.167 1.00 0.00 C ATOM 256 C ASN A 18 2.166 8.046 -8.326 1.00 0.00 C ATOM 257 O ASN A 18 2.387 7.337 -9.286 1.00 0.00 O ATOM 258 CB ASN A 18 4.358 9.252 -8.214 1.00 0.00 C ATOM 259 CG ASN A 18 4.901 9.880 -9.499 1.00 0.00 C ATOM 260 OD1 ASN A 18 5.087 9.202 -10.490 1.00 0.00 O ATOM 261 ND2 ASN A 18 5.163 11.159 -9.525 1.00 0.00 N ATOM 0 H ASN A 18 1.738 10.727 -6.889 1.00 0.00 H new ATOM 0 HA ASN A 18 2.533 10.083 -8.973 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.812 9.727 -7.345 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.622 8.195 -8.174 1.00 0.00 H new ATOM 0 HD21 ASN A 18 5.524 11.588 -10.377 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.007 11.729 -8.693 1.00 0.00 H new ATOM 268 N VAL A 19 1.342 7.679 -7.375 1.00 0.00 N ATOM 269 CA VAL A 19 0.637 6.369 -7.431 1.00 0.00 C ATOM 270 C VAL A 19 0.194 6.062 -8.864 1.00 0.00 C ATOM 271 O VAL A 19 0.128 6.933 -9.708 1.00 0.00 O ATOM 272 CB VAL A 19 -0.600 6.441 -6.535 1.00 0.00 C ATOM 273 CG1 VAL A 19 -1.415 5.156 -6.676 1.00 0.00 C ATOM 274 CG2 VAL A 19 -0.170 6.618 -5.077 1.00 0.00 C ATOM 0 H VAL A 19 1.128 8.243 -6.552 1.00 0.00 H new ATOM 0 HA VAL A 19 1.313 5.583 -7.093 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.212 7.291 -6.837 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.295 5.211 -6.036 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.727 5.035 -7.713 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.804 4.303 -6.380 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.054 6.669 -4.441 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.447 5.772 -4.774 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.403 7.539 -4.976 1.00 0.00 H new ATOM 284 N TRP A 20 -0.126 4.825 -9.131 1.00 0.00 N ATOM 285 CA TRP A 20 -0.585 4.444 -10.494 1.00 0.00 C ATOM 286 C TRP A 20 -1.759 3.463 -10.357 1.00 0.00 C ATOM 287 O TRP A 20 -2.164 3.114 -9.267 1.00 0.00 O ATOM 288 CB TRP A 20 0.586 3.798 -11.270 1.00 0.00 C ATOM 289 CG TRP A 20 0.503 2.298 -11.218 1.00 0.00 C ATOM 290 CD1 TRP A 20 -0.210 1.532 -12.077 1.00 0.00 C ATOM 291 CD2 TRP A 20 1.139 1.378 -10.285 1.00 0.00 C ATOM 292 NE1 TRP A 20 -0.072 0.206 -11.717 1.00 0.00 N ATOM 293 CE2 TRP A 20 0.756 0.057 -10.624 1.00 0.00 C ATOM 294 CE3 TRP A 20 1.998 1.557 -9.185 1.00 0.00 C ATOM 295 CZ2 TRP A 20 1.207 -1.043 -9.899 1.00 0.00 C ATOM 296 CZ3 TRP A 20 2.457 0.449 -8.455 1.00 0.00 C ATOM 297 CH2 TRP A 20 2.061 -0.848 -8.812 1.00 0.00 C ATOM 0 H TRP A 20 -0.088 4.059 -8.459 1.00 0.00 H new ATOM 0 HA TRP A 20 -0.916 5.323 -11.047 1.00 0.00 H new ATOM 0 HB2 TRP A 20 0.567 4.131 -12.308 1.00 0.00 H new ATOM 0 HB3 TRP A 20 1.534 4.128 -10.846 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -0.793 1.899 -12.909 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -0.527 -0.569 -12.200 1.00 0.00 H new ATOM 0 HE3 TRP A 20 2.306 2.552 -8.901 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 0.898 -2.040 -10.176 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 3.119 0.596 -7.614 1.00 0.00 H new ATOM 0 HH2 TRP A 20 2.417 -1.696 -8.246 1.00 0.00 H new ATOM 308 N LYS A 21 -2.285 2.998 -11.453 1.00 0.00 N ATOM 309 CA LYS A 21 -3.405 2.021 -11.388 1.00 0.00 C ATOM 310 C LYS A 21 -3.247 1.020 -12.530 1.00 0.00 C ATOM 311 O LYS A 21 -3.226 1.385 -13.688 1.00 0.00 O ATOM 312 CB LYS A 21 -4.746 2.739 -11.523 1.00 0.00 C ATOM 313 CG LYS A 21 -5.865 1.763 -11.164 1.00 0.00 C ATOM 314 CD LYS A 21 -7.045 1.957 -12.119 1.00 0.00 C ATOM 315 CE LYS A 21 -6.677 1.417 -13.502 1.00 0.00 C ATOM 316 NZ LYS A 21 -6.356 2.554 -14.410 1.00 0.00 N ATOM 0 H LYS A 21 -1.987 3.253 -12.394 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.381 1.507 -10.427 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.777 3.607 -10.865 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.877 3.106 -12.541 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.500 0.738 -11.225 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -6.187 1.926 -10.135 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.925 1.439 -11.737 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.302 3.014 -12.186 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.822 0.746 -13.426 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.504 0.835 -13.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.070 2.608 -15.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.357 3.442 -13.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.417 2.407 -14.832 1.00 0.00 H new ATOM 330 N ASP A 22 -3.120 -0.239 -12.217 1.00 0.00 N ATOM 331 CA ASP A 22 -2.945 -1.250 -13.286 1.00 0.00 C ATOM 332 C ASP A 22 -4.267 -1.959 -13.563 1.00 0.00 C ATOM 333 O ASP A 22 -4.928 -2.446 -12.661 1.00 0.00 O ATOM 334 CB ASP A 22 -1.911 -2.282 -12.834 1.00 0.00 C ATOM 335 CG ASP A 22 -0.720 -2.271 -13.794 1.00 0.00 C ATOM 336 OD1 ASP A 22 -0.313 -1.191 -14.191 1.00 0.00 O ATOM 337 OD2 ASP A 22 -0.237 -3.343 -14.118 1.00 0.00 O ATOM 0 H ASP A 22 -3.130 -0.608 -11.266 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.609 -0.752 -14.196 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.577 -2.057 -11.821 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.361 -3.275 -12.808 1.00 0.00 H new ATOM 342 N ASP A 23 -4.640 -2.049 -14.811 1.00 0.00 N ATOM 343 CA ASP A 23 -5.892 -2.765 -15.163 1.00 0.00 C ATOM 344 C ASP A 23 -5.564 -4.256 -15.182 1.00 0.00 C ATOM 345 O ASP A 23 -6.419 -5.103 -15.019 1.00 0.00 O ATOM 346 CB ASP A 23 -6.378 -2.322 -16.545 1.00 0.00 C ATOM 347 CG ASP A 23 -7.687 -3.040 -16.880 1.00 0.00 C ATOM 348 OD1 ASP A 23 -7.622 -4.193 -17.275 1.00 0.00 O ATOM 349 OD2 ASP A 23 -8.730 -2.427 -16.732 1.00 0.00 O ATOM 0 H ASP A 23 -4.128 -1.656 -15.601 1.00 0.00 H new ATOM 0 HA ASP A 23 -6.680 -2.547 -14.442 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.529 -1.243 -16.560 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.623 -2.549 -17.298 1.00 0.00 H new ATOM 354 N LYS A 24 -4.305 -4.567 -15.349 1.00 0.00 N ATOM 355 CA LYS A 24 -3.865 -5.983 -15.347 1.00 0.00 C ATOM 356 C LYS A 24 -3.945 -6.485 -13.915 1.00 0.00 C ATOM 357 O LYS A 24 -4.595 -7.466 -13.613 1.00 0.00 O ATOM 358 CB LYS A 24 -2.413 -6.044 -15.817 1.00 0.00 C ATOM 359 CG LYS A 24 -2.011 -7.498 -16.066 1.00 0.00 C ATOM 360 CD LYS A 24 -1.395 -7.625 -17.461 1.00 0.00 C ATOM 361 CE LYS A 24 -0.514 -8.875 -17.515 1.00 0.00 C ATOM 362 NZ LYS A 24 -0.340 -9.300 -18.932 1.00 0.00 N ATOM 0 H LYS A 24 -3.558 -3.887 -15.488 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.489 -6.589 -16.004 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.292 -5.462 -16.731 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.759 -5.599 -15.067 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.296 -7.823 -15.310 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.882 -8.147 -15.981 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.181 -7.688 -18.213 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.803 -6.739 -17.691 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.457 -8.668 -17.064 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.969 -9.679 -16.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.259 -10.150 -18.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.269 -9.513 -19.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.112 -8.534 -19.471 1.00 0.00 H new ATOM 376 N THR A 25 -3.300 -5.786 -13.026 1.00 0.00 N ATOM 377 CA THR A 25 -3.340 -6.174 -11.596 1.00 0.00 C ATOM 378 C THR A 25 -4.760 -5.915 -11.089 1.00 0.00 C ATOM 379 O THR A 25 -5.236 -6.550 -10.169 1.00 0.00 O ATOM 380 CB THR A 25 -2.328 -5.332 -10.814 1.00 0.00 C ATOM 381 OG1 THR A 25 -2.815 -4.005 -10.687 1.00 0.00 O ATOM 382 CG2 THR A 25 -0.992 -5.317 -11.560 1.00 0.00 C ATOM 0 H THR A 25 -2.743 -4.957 -13.233 1.00 0.00 H new ATOM 0 HA THR A 25 -3.083 -7.225 -11.465 1.00 0.00 H new ATOM 0 HB THR A 25 -2.185 -5.763 -9.823 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.592 -3.659 -9.798 1.00 0.00 H new ATOM 0 HG21 THR A 25 -0.271 -4.718 -11.004 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.618 -6.336 -11.657 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.134 -4.886 -12.551 1.00 0.00 H new ATOM 390 N LEU A 26 -5.445 -4.998 -11.720 1.00 0.00 N ATOM 391 CA LEU A 26 -6.851 -4.693 -11.332 1.00 0.00 C ATOM 392 C LEU A 26 -6.918 -4.085 -9.930 1.00 0.00 C ATOM 393 O LEU A 26 -7.420 -4.701 -9.012 1.00 0.00 O ATOM 394 CB LEU A 26 -7.661 -5.990 -11.352 1.00 0.00 C ATOM 395 CG LEU A 26 -8.467 -6.069 -12.650 1.00 0.00 C ATOM 396 CD1 LEU A 26 -9.132 -7.441 -12.753 1.00 0.00 C ATOM 397 CD2 LEU A 26 -9.542 -4.981 -12.649 1.00 0.00 C ATOM 0 H LEU A 26 -5.085 -4.442 -12.496 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.259 -3.971 -12.040 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.994 -6.849 -11.273 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.331 -6.026 -10.493 1.00 0.00 H new ATOM 0 HG LEU A 26 -7.802 -5.922 -13.501 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.707 -7.498 -13.677 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -8.367 -8.217 -12.753 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -9.798 -7.587 -11.902 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.117 -5.037 -13.573 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.208 -5.128 -11.798 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -9.069 -4.002 -12.574 1.00 0.00 H new ATOM 409 N ASP A 27 -6.435 -2.882 -9.754 1.00 0.00 N ATOM 410 CA ASP A 27 -6.504 -2.262 -8.394 1.00 0.00 C ATOM 411 C ASP A 27 -5.566 -1.058 -8.299 1.00 0.00 C ATOM 412 O ASP A 27 -4.646 -0.914 -9.080 1.00 0.00 O ATOM 413 CB ASP A 27 -6.075 -3.302 -7.364 1.00 0.00 C ATOM 414 CG ASP A 27 -7.274 -3.693 -6.499 1.00 0.00 C ATOM 415 OD1 ASP A 27 -8.154 -2.866 -6.332 1.00 0.00 O ATOM 416 OD2 ASP A 27 -7.291 -4.815 -6.019 1.00 0.00 O ATOM 0 H ASP A 27 -6.002 -2.309 -10.479 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.524 -1.927 -8.208 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.674 -4.182 -7.867 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.278 -2.901 -6.738 1.00 0.00 H new ATOM 421 N ARG A 28 -5.767 -0.204 -7.323 1.00 0.00 N ATOM 422 CA ARG A 28 -4.855 0.960 -7.170 1.00 0.00 C ATOM 423 C ARG A 28 -3.560 0.440 -6.558 1.00 0.00 C ATOM 424 O ARG A 28 -3.579 -0.423 -5.704 1.00 0.00 O ATOM 425 CB ARG A 28 -5.489 2.002 -6.247 1.00 0.00 C ATOM 426 CG ARG A 28 -4.879 3.376 -6.532 1.00 0.00 C ATOM 427 CD ARG A 28 -5.551 3.990 -7.761 1.00 0.00 C ATOM 428 NE ARG A 28 -6.529 5.028 -7.327 1.00 0.00 N ATOM 429 CZ ARG A 28 -7.712 5.081 -7.874 1.00 0.00 C ATOM 430 NH1 ARG A 28 -7.857 5.590 -9.067 1.00 0.00 N ATOM 431 NH2 ARG A 28 -8.752 4.624 -7.228 1.00 0.00 N ATOM 0 H ARG A 28 -6.517 -0.266 -6.635 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.665 1.433 -8.133 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.568 2.032 -6.402 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.324 1.728 -5.205 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.009 4.029 -5.669 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.806 3.281 -6.701 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.801 4.433 -8.415 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.058 3.215 -8.336 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.273 5.698 -6.601 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.045 5.946 -9.572 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.782 5.631 -9.495 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.639 4.226 -6.296 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.677 4.666 -7.656 1.00 0.00 H new ATOM 445 N TYR A 29 -2.432 0.920 -6.991 1.00 0.00 N ATOM 446 CA TYR A 29 -1.167 0.391 -6.421 1.00 0.00 C ATOM 447 C TYR A 29 -0.122 1.497 -6.294 1.00 0.00 C ATOM 448 O TYR A 29 0.057 2.310 -7.179 1.00 0.00 O ATOM 449 CB TYR A 29 -0.635 -0.708 -7.340 1.00 0.00 C ATOM 450 CG TYR A 29 -1.555 -1.905 -7.279 1.00 0.00 C ATOM 451 CD1 TYR A 29 -1.497 -2.775 -6.186 1.00 0.00 C ATOM 452 CD2 TYR A 29 -2.461 -2.149 -8.319 1.00 0.00 C ATOM 453 CE1 TYR A 29 -2.342 -3.889 -6.129 1.00 0.00 C ATOM 454 CE2 TYR A 29 -3.309 -3.263 -8.261 1.00 0.00 C ATOM 455 CZ TYR A 29 -3.248 -4.133 -7.166 1.00 0.00 C ATOM 456 OH TYR A 29 -4.079 -5.233 -7.110 1.00 0.00 O ATOM 0 H TYR A 29 -2.331 1.643 -7.703 1.00 0.00 H new ATOM 0 HA TYR A 29 -1.366 -0.008 -5.426 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.567 -0.340 -8.364 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.372 -0.994 -7.037 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.799 -2.587 -5.384 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.506 -1.479 -9.165 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.294 -4.560 -5.284 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.010 -3.450 -9.061 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.274 -5.449 -6.174 1.00 0.00 H new ATOM 466 N ALA A 30 0.585 1.512 -5.198 1.00 0.00 N ATOM 467 CA ALA A 30 1.644 2.537 -4.998 1.00 0.00 C ATOM 468 C ALA A 30 3.004 1.849 -5.127 1.00 0.00 C ATOM 469 O ALA A 30 3.320 0.942 -4.383 1.00 0.00 O ATOM 470 CB ALA A 30 1.505 3.154 -3.605 1.00 0.00 C ATOM 0 H ALA A 30 0.473 0.853 -4.428 1.00 0.00 H new ATOM 0 HA ALA A 30 1.551 3.328 -5.742 1.00 0.00 H new ATOM 0 HB1 ALA A 30 2.282 3.905 -3.460 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.525 3.623 -3.511 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.609 2.375 -2.850 1.00 0.00 H new ATOM 476 N ASN A 31 3.801 2.255 -6.075 1.00 0.00 N ATOM 477 CA ASN A 31 5.130 1.603 -6.259 1.00 0.00 C ATOM 478 C ASN A 31 6.112 2.080 -5.185 1.00 0.00 C ATOM 479 O ASN A 31 6.972 2.900 -5.439 1.00 0.00 O ATOM 480 CB ASN A 31 5.677 1.953 -7.644 1.00 0.00 C ATOM 481 CG ASN A 31 5.948 3.456 -7.728 1.00 0.00 C ATOM 482 OD1 ASN A 31 5.067 4.258 -7.489 1.00 0.00 O ATOM 483 ND2 ASN A 31 7.140 3.874 -8.056 1.00 0.00 N ATOM 0 H ASN A 31 3.592 3.008 -6.730 1.00 0.00 H new ATOM 0 HA ASN A 31 5.011 0.523 -6.170 1.00 0.00 H new ATOM 0 HB2 ASN A 31 6.595 1.397 -7.834 1.00 0.00 H new ATOM 0 HB3 ASN A 31 4.962 1.659 -8.413 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.332 4.874 -8.112 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.879 3.201 -8.257 1.00 0.00 H new ATOM 490 N TYR A 32 6.009 1.560 -3.990 1.00 0.00 N ATOM 491 CA TYR A 32 6.954 1.977 -2.919 1.00 0.00 C ATOM 492 C TYR A 32 8.354 1.485 -3.285 1.00 0.00 C ATOM 493 O TYR A 32 8.509 0.533 -4.024 1.00 0.00 O ATOM 494 CB TYR A 32 6.523 1.355 -1.588 1.00 0.00 C ATOM 495 CG TYR A 32 6.806 2.322 -0.462 1.00 0.00 C ATOM 496 CD1 TYR A 32 6.124 3.543 -0.397 1.00 0.00 C ATOM 497 CD2 TYR A 32 7.748 1.994 0.520 1.00 0.00 C ATOM 498 CE1 TYR A 32 6.386 4.437 0.648 1.00 0.00 C ATOM 499 CE2 TYR A 32 8.010 2.887 1.565 1.00 0.00 C ATOM 500 CZ TYR A 32 7.329 4.108 1.629 1.00 0.00 C ATOM 501 OH TYR A 32 7.587 4.988 2.660 1.00 0.00 O ATOM 0 H TYR A 32 5.313 0.867 -3.712 1.00 0.00 H new ATOM 0 HA TYR A 32 6.955 3.063 -2.822 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.460 1.113 -1.615 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.058 0.420 -1.421 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.395 3.795 -1.153 1.00 0.00 H new ATOM 0 HD2 TYR A 32 8.273 1.051 0.471 1.00 0.00 H new ATOM 0 HE1 TYR A 32 5.861 5.380 0.697 1.00 0.00 H new ATOM 0 HE2 TYR A 32 8.738 2.634 2.322 1.00 0.00 H new ATOM 0 HH TYR A 32 8.266 4.606 3.254 1.00 0.00 H new ATOM 511 N GLU A 33 9.376 2.120 -2.787 1.00 0.00 N ATOM 512 CA GLU A 33 10.755 1.672 -3.128 1.00 0.00 C ATOM 513 C GLU A 33 11.004 0.286 -2.529 1.00 0.00 C ATOM 514 O GLU A 33 11.496 0.156 -1.425 1.00 0.00 O ATOM 515 CB GLU A 33 11.773 2.665 -2.566 1.00 0.00 C ATOM 516 CG GLU A 33 13.185 2.217 -2.951 1.00 0.00 C ATOM 517 CD GLU A 33 14.216 3.020 -2.155 1.00 0.00 C ATOM 518 OE1 GLU A 33 14.104 3.054 -0.941 1.00 0.00 O ATOM 519 OE2 GLU A 33 15.103 3.587 -2.774 1.00 0.00 O ATOM 0 H GLU A 33 9.319 2.925 -2.163 1.00 0.00 H new ATOM 0 HA GLU A 33 10.862 1.623 -4.212 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.577 3.664 -2.956 1.00 0.00 H new ATOM 0 HB3 GLU A 33 11.681 2.723 -1.481 1.00 0.00 H new ATOM 0 HG2 GLU A 33 13.306 1.152 -2.751 1.00 0.00 H new ATOM 0 HG3 GLU A 33 13.344 2.361 -4.020 1.00 0.00 H new ATOM 526 N GLY A 34 10.670 -0.752 -3.248 1.00 0.00 N ATOM 527 CA GLY A 34 10.891 -2.129 -2.719 1.00 0.00 C ATOM 528 C GLY A 34 9.615 -2.637 -2.044 1.00 0.00 C ATOM 529 O GLY A 34 9.615 -3.658 -1.385 1.00 0.00 O ATOM 0 H GLY A 34 10.254 -0.706 -4.178 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.175 -2.799 -3.531 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.715 -2.126 -2.005 1.00 0.00 H new ATOM 533 N CYS A 35 8.526 -1.937 -2.203 1.00 0.00 N ATOM 534 CA CYS A 35 7.252 -2.385 -1.569 1.00 0.00 C ATOM 535 C CYS A 35 6.070 -1.962 -2.443 1.00 0.00 C ATOM 536 O CYS A 35 6.065 -0.891 -3.013 1.00 0.00 O ATOM 537 CB CYS A 35 7.117 -1.740 -0.190 1.00 0.00 C ATOM 538 SG CYS A 35 6.696 -3.010 1.026 1.00 0.00 S ATOM 0 H CYS A 35 8.462 -1.075 -2.744 1.00 0.00 H new ATOM 0 HA CYS A 35 7.260 -3.470 -1.467 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.050 -1.250 0.088 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.346 -0.970 -0.210 1.00 0.00 H new ATOM 543 N LEU A 36 5.067 -2.793 -2.556 1.00 0.00 N ATOM 544 CA LEU A 36 3.895 -2.421 -3.398 1.00 0.00 C ATOM 545 C LEU A 36 2.617 -2.440 -2.560 1.00 0.00 C ATOM 546 O LEU A 36 2.220 -3.473 -2.039 1.00 0.00 O ATOM 547 CB LEU A 36 3.754 -3.415 -4.554 1.00 0.00 C ATOM 548 CG LEU A 36 2.693 -2.937 -5.559 1.00 0.00 C ATOM 549 CD1 LEU A 36 1.328 -3.458 -5.131 1.00 0.00 C ATOM 550 CD2 LEU A 36 2.657 -1.405 -5.622 1.00 0.00 C ATOM 0 H LEU A 36 5.010 -3.706 -2.105 1.00 0.00 H new ATOM 0 HA LEU A 36 4.051 -1.417 -3.793 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.713 -3.531 -5.059 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.478 -4.395 -4.165 1.00 0.00 H new ATOM 0 HG LEU A 36 2.947 -3.319 -6.547 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.572 -3.122 -5.840 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.345 -4.548 -5.108 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.088 -3.078 -4.138 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.900 -1.088 -6.339 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.414 -1.006 -4.637 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.632 -1.031 -5.935 1.00 0.00 H new ATOM 562 N TRP A 37 1.967 -1.306 -2.442 1.00 0.00 N ATOM 563 CA TRP A 37 0.706 -1.237 -1.650 1.00 0.00 C ATOM 564 C TRP A 37 -0.493 -1.306 -2.597 1.00 0.00 C ATOM 565 O TRP A 37 -0.353 -1.233 -3.801 1.00 0.00 O ATOM 566 CB TRP A 37 0.645 0.074 -0.860 1.00 0.00 C ATOM 567 CG TRP A 37 1.905 0.274 -0.088 1.00 0.00 C ATOM 568 CD1 TRP A 37 3.140 0.405 -0.623 1.00 0.00 C ATOM 569 CD2 TRP A 37 2.065 0.379 1.355 1.00 0.00 C ATOM 570 NE1 TRP A 37 4.052 0.580 0.400 1.00 0.00 N ATOM 571 CE2 TRP A 37 3.437 0.570 1.641 1.00 0.00 C ATOM 572 CE3 TRP A 37 1.160 0.324 2.434 1.00 0.00 C ATOM 573 CZ2 TRP A 37 3.897 0.703 2.952 1.00 0.00 C ATOM 574 CZ3 TRP A 37 1.617 0.456 3.753 1.00 0.00 C ATOM 575 CH2 TRP A 37 2.983 0.646 4.013 1.00 0.00 C ATOM 0 H TRP A 37 2.260 -0.424 -2.863 1.00 0.00 H new ATOM 0 HA TRP A 37 0.682 -2.075 -0.954 1.00 0.00 H new ATOM 0 HB2 TRP A 37 0.492 0.910 -1.542 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -0.207 0.057 -0.180 1.00 0.00 H new ATOM 0 HD1 TRP A 37 3.375 0.377 -1.677 1.00 0.00 H new ATOM 0 HE1 TRP A 37 5.055 0.702 0.259 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.107 0.179 2.244 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 4.949 0.849 3.147 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.915 0.411 4.572 1.00 0.00 H new ATOM 0 HH2 TRP A 37 3.330 0.748 5.031 1.00 0.00 H new ATOM 586 N ASN A 38 -1.676 -1.443 -2.063 1.00 0.00 N ATOM 587 CA ASN A 38 -2.880 -1.521 -2.936 1.00 0.00 C ATOM 588 C ASN A 38 -3.996 -0.654 -2.344 1.00 0.00 C ATOM 589 O ASN A 38 -4.512 -0.929 -1.274 1.00 0.00 O ATOM 590 CB ASN A 38 -3.317 -2.998 -3.057 1.00 0.00 C ATOM 591 CG ASN A 38 -4.721 -3.224 -2.478 1.00 0.00 C ATOM 592 OD1 ASN A 38 -4.879 -3.918 -1.492 1.00 0.00 O ATOM 593 ND2 ASN A 38 -5.749 -2.665 -3.054 1.00 0.00 N ATOM 0 H ASN A 38 -1.860 -1.504 -1.062 1.00 0.00 H new ATOM 0 HA ASN A 38 -2.654 -1.144 -3.934 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -3.303 -3.297 -4.105 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -2.601 -3.633 -2.535 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -6.686 -2.810 -2.677 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -5.616 -2.083 -3.881 1.00 0.00 H new ATOM 600 N ALA A 39 -4.368 0.385 -3.039 1.00 0.00 N ATOM 601 CA ALA A 39 -5.446 1.271 -2.534 1.00 0.00 C ATOM 602 C ALA A 39 -6.761 0.932 -3.239 1.00 0.00 C ATOM 603 O ALA A 39 -6.781 0.477 -4.374 1.00 0.00 O ATOM 604 CB ALA A 39 -5.079 2.732 -2.809 1.00 0.00 C ATOM 0 H ALA A 39 -3.969 0.657 -3.937 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.563 1.123 -1.460 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -5.871 3.382 -2.438 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.144 2.974 -2.303 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -4.960 2.881 -3.882 1.00 0.00 H new ATOM 610 N THR A 40 -7.858 1.150 -2.566 1.00 0.00 N ATOM 611 CA THR A 40 -9.186 0.849 -3.165 1.00 0.00 C ATOM 612 C THR A 40 -9.566 1.960 -4.148 1.00 0.00 C ATOM 613 O THR A 40 -8.715 2.637 -4.692 1.00 0.00 O ATOM 614 CB THR A 40 -10.227 0.768 -2.045 1.00 0.00 C ATOM 615 OG1 THR A 40 -10.681 2.076 -1.729 1.00 0.00 O ATOM 616 CG2 THR A 40 -9.592 0.132 -0.804 1.00 0.00 C ATOM 0 H THR A 40 -7.889 1.527 -1.619 1.00 0.00 H new ATOM 0 HA THR A 40 -9.148 -0.100 -3.699 1.00 0.00 H new ATOM 0 HB THR A 40 -11.070 0.160 -2.373 1.00 0.00 H new ATOM 0 HG1 THR A 40 -11.597 2.030 -1.385 1.00 0.00 H new ATOM 0 HG21 THR A 40 -10.332 0.074 -0.006 1.00 0.00 H new ATOM 0 HG22 THR A 40 -9.242 -0.871 -1.048 1.00 0.00 H new ATOM 0 HG23 THR A 40 -8.750 0.740 -0.474 1.00 0.00 H new ATOM 624 N GLY A 41 -10.835 2.155 -4.383 1.00 0.00 N ATOM 625 CA GLY A 41 -11.261 3.222 -5.335 1.00 0.00 C ATOM 626 C GLY A 41 -11.748 4.445 -4.554 1.00 0.00 C ATOM 627 O GLY A 41 -11.939 5.510 -5.107 1.00 0.00 O ATOM 0 H GLY A 41 -11.595 1.623 -3.958 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -10.429 3.499 -5.982 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -12.057 2.850 -5.981 1.00 0.00 H new ATOM 631 N VAL A 42 -11.954 4.301 -3.275 1.00 0.00 N ATOM 632 CA VAL A 42 -12.432 5.456 -2.462 1.00 0.00 C ATOM 633 C VAL A 42 -11.283 5.991 -1.606 1.00 0.00 C ATOM 634 O VAL A 42 -11.185 5.704 -0.430 1.00 0.00 O ATOM 635 CB VAL A 42 -13.575 4.995 -1.557 1.00 0.00 C ATOM 636 CG1 VAL A 42 -13.898 6.092 -0.540 1.00 0.00 C ATOM 637 CG2 VAL A 42 -14.811 4.711 -2.411 1.00 0.00 C ATOM 0 H VAL A 42 -11.812 3.434 -2.757 1.00 0.00 H new ATOM 0 HA VAL A 42 -12.785 6.248 -3.123 1.00 0.00 H new ATOM 0 HB VAL A 42 -13.279 4.089 -1.028 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -14.713 5.762 0.104 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -13.016 6.297 0.067 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -14.196 6.999 -1.066 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -15.629 4.382 -1.770 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -15.106 5.619 -2.938 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -14.581 3.930 -3.135 1.00 0.00 H new ATOM 647 N VAL A 43 -10.411 6.769 -2.189 1.00 0.00 N ATOM 648 CA VAL A 43 -9.267 7.325 -1.413 1.00 0.00 C ATOM 649 C VAL A 43 -9.041 8.783 -1.820 1.00 0.00 C ATOM 650 O VAL A 43 -9.704 9.303 -2.695 1.00 0.00 O ATOM 651 CB VAL A 43 -8.010 6.509 -1.715 1.00 0.00 C ATOM 652 CG1 VAL A 43 -7.043 6.602 -0.533 1.00 0.00 C ATOM 653 CG2 VAL A 43 -8.393 5.045 -1.943 1.00 0.00 C ATOM 0 H VAL A 43 -10.442 7.043 -3.171 1.00 0.00 H new ATOM 0 HA VAL A 43 -9.486 7.275 -0.346 1.00 0.00 H new ATOM 0 HB VAL A 43 -7.530 6.904 -2.610 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -6.147 6.020 -0.749 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.768 7.644 -0.369 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -7.524 6.208 0.362 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -7.496 4.464 -2.158 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -8.875 4.651 -1.048 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -9.081 4.976 -2.785 1.00 0.00 H new ATOM 663 N VAL A 44 -8.107 9.448 -1.194 1.00 0.00 N ATOM 664 CA VAL A 44 -7.843 10.871 -1.552 1.00 0.00 C ATOM 665 C VAL A 44 -6.864 10.922 -2.727 1.00 0.00 C ATOM 666 O VAL A 44 -5.770 10.399 -2.655 1.00 0.00 O ATOM 667 CB VAL A 44 -7.235 11.594 -0.349 1.00 0.00 C ATOM 668 CG1 VAL A 44 -7.045 13.075 -0.686 1.00 0.00 C ATOM 669 CG2 VAL A 44 -8.174 11.461 0.852 1.00 0.00 C ATOM 0 H VAL A 44 -7.518 9.069 -0.453 1.00 0.00 H new ATOM 0 HA VAL A 44 -8.777 11.358 -1.833 1.00 0.00 H new ATOM 0 HB VAL A 44 -6.269 11.150 -0.107 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -6.612 13.591 0.171 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -6.377 13.171 -1.542 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -8.010 13.520 -0.927 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -7.742 11.976 1.710 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -9.139 11.906 0.610 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -8.310 10.407 1.092 1.00 0.00 H new ATOM 679 N CYS A 45 -7.248 11.540 -3.811 1.00 0.00 N ATOM 680 CA CYS A 45 -6.334 11.610 -4.988 1.00 0.00 C ATOM 681 C CYS A 45 -6.331 13.029 -5.564 1.00 0.00 C ATOM 682 O CYS A 45 -7.367 13.614 -5.808 1.00 0.00 O ATOM 683 CB CYS A 45 -6.812 10.623 -6.055 1.00 0.00 C ATOM 684 SG CYS A 45 -6.093 8.989 -5.740 1.00 0.00 S ATOM 0 H CYS A 45 -8.151 11.998 -3.933 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.322 11.353 -4.676 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -7.900 10.560 -6.045 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -6.522 10.974 -7.045 1.00 0.00 H new ATOM 689 N THR A 46 -5.169 13.584 -5.784 1.00 0.00 N ATOM 690 CA THR A 46 -5.088 14.960 -6.343 1.00 0.00 C ATOM 691 C THR A 46 -4.072 14.991 -7.492 1.00 0.00 C ATOM 692 O THR A 46 -3.242 14.101 -7.636 1.00 0.00 O ATOM 693 CB THR A 46 -4.649 15.933 -5.246 1.00 0.00 C ATOM 694 OG1 THR A 46 -4.880 17.269 -5.678 1.00 0.00 O ATOM 695 CG2 THR A 46 -3.159 15.734 -4.951 1.00 0.00 C ATOM 0 H THR A 46 -4.270 13.139 -5.599 1.00 0.00 H new ATOM 0 HA THR A 46 -6.068 15.255 -6.719 1.00 0.00 H new ATOM 0 HB THR A 46 -5.223 15.743 -4.339 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.601 17.893 -4.976 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.847 16.427 -4.170 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.988 14.710 -4.618 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.581 15.923 -5.855 1.00 0.00 H new ATOM 703 N GLY A 47 -4.137 16.013 -8.309 1.00 0.00 N ATOM 704 CA GLY A 47 -3.192 16.125 -9.454 1.00 0.00 C ATOM 705 C GLY A 47 -3.397 14.933 -10.383 1.00 0.00 C ATOM 706 O GLY A 47 -2.515 14.123 -10.566 1.00 0.00 O ATOM 0 H GLY A 47 -4.809 16.776 -8.229 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -3.362 17.057 -9.993 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.164 16.149 -9.093 1.00 0.00 H new ATOM 710 N ASP A 48 -4.560 14.805 -10.959 1.00 0.00 N ATOM 711 CA ASP A 48 -4.809 13.639 -11.848 1.00 0.00 C ATOM 712 C ASP A 48 -4.829 12.378 -10.988 1.00 0.00 C ATOM 713 O ASP A 48 -4.805 11.271 -11.486 1.00 0.00 O ATOM 714 CB ASP A 48 -3.684 13.521 -12.873 1.00 0.00 C ATOM 715 CG ASP A 48 -3.355 14.904 -13.438 1.00 0.00 C ATOM 716 OD1 ASP A 48 -4.217 15.766 -13.380 1.00 0.00 O ATOM 717 OD2 ASP A 48 -2.249 15.079 -13.920 1.00 0.00 O ATOM 0 H ASP A 48 -5.342 15.452 -10.853 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.758 13.766 -12.369 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.799 13.088 -12.408 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.982 12.850 -13.679 1.00 0.00 H new ATOM 722 N GLU A 49 -4.859 12.548 -9.694 1.00 0.00 N ATOM 723 CA GLU A 49 -4.867 11.382 -8.776 1.00 0.00 C ATOM 724 C GLU A 49 -3.492 10.718 -8.779 1.00 0.00 C ATOM 725 O GLU A 49 -3.306 9.657 -8.217 1.00 0.00 O ATOM 726 CB GLU A 49 -5.934 10.371 -9.214 1.00 0.00 C ATOM 727 CG GLU A 49 -7.279 11.082 -9.383 1.00 0.00 C ATOM 728 CD GLU A 49 -8.417 10.096 -9.112 1.00 0.00 C ATOM 729 OE1 GLU A 49 -8.549 9.672 -7.976 1.00 0.00 O ATOM 730 OE2 GLU A 49 -9.139 9.783 -10.044 1.00 0.00 O ATOM 0 H GLU A 49 -4.878 13.457 -9.232 1.00 0.00 H new ATOM 0 HA GLU A 49 -5.101 11.725 -7.768 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -5.640 9.901 -10.152 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.022 9.577 -8.473 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -7.344 11.926 -8.697 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -7.365 11.484 -10.392 1.00 0.00 H new ATOM 737 N THR A 50 -2.517 11.336 -9.389 1.00 0.00 N ATOM 738 CA THR A 50 -1.161 10.728 -9.394 1.00 0.00 C ATOM 739 C THR A 50 -0.678 10.626 -7.953 1.00 0.00 C ATOM 740 O THR A 50 0.005 9.693 -7.585 1.00 0.00 O ATOM 741 CB THR A 50 -0.191 11.588 -10.206 1.00 0.00 C ATOM 742 OG1 THR A 50 -0.579 12.951 -10.129 1.00 0.00 O ATOM 743 CG2 THR A 50 -0.210 11.122 -11.663 1.00 0.00 C ATOM 0 H THR A 50 -2.601 12.227 -9.879 1.00 0.00 H new ATOM 0 HA THR A 50 -1.203 9.740 -9.851 1.00 0.00 H new ATOM 0 HB THR A 50 0.817 11.486 -9.804 1.00 0.00 H new ATOM 0 HG1 THR A 50 -1.239 13.143 -10.827 1.00 0.00 H new ATOM 0 HG21 THR A 50 0.479 11.730 -12.249 1.00 0.00 H new ATOM 0 HG22 THR A 50 0.095 10.077 -11.715 1.00 0.00 H new ATOM 0 HG23 THR A 50 -1.218 11.226 -12.065 1.00 0.00 H new ATOM 751 N GLN A 51 -1.050 11.562 -7.121 1.00 0.00 N ATOM 752 CA GLN A 51 -0.626 11.482 -5.697 1.00 0.00 C ATOM 753 C GLN A 51 -1.854 11.169 -4.855 1.00 0.00 C ATOM 754 O GLN A 51 -2.906 11.731 -5.066 1.00 0.00 O ATOM 755 CB GLN A 51 -0.021 12.808 -5.243 1.00 0.00 C ATOM 756 CG GLN A 51 1.022 13.277 -6.260 1.00 0.00 C ATOM 757 CD GLN A 51 0.650 14.672 -6.764 1.00 0.00 C ATOM 758 OE1 GLN A 51 -0.231 14.820 -7.587 1.00 0.00 O ATOM 759 NE2 GLN A 51 1.289 15.711 -6.300 1.00 0.00 N ATOM 0 H GLN A 51 -1.623 12.370 -7.364 1.00 0.00 H new ATOM 0 HA GLN A 51 0.129 10.704 -5.582 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.804 13.559 -5.139 1.00 0.00 H new ATOM 0 HB3 GLN A 51 0.441 12.691 -4.263 1.00 0.00 H new ATOM 0 HG2 GLN A 51 2.010 13.296 -5.801 1.00 0.00 H new ATOM 0 HG3 GLN A 51 1.072 12.578 -7.095 1.00 0.00 H new ATOM 0 HE21 GLN A 51 2.029 15.588 -5.609 1.00 0.00 H new ATOM 0 HE22 GLN A 51 1.048 16.646 -6.628 1.00 0.00 H new ATOM 768 N CYS A 52 -1.752 10.278 -3.913 1.00 0.00 N ATOM 769 CA CYS A 52 -2.961 9.961 -3.105 1.00 0.00 C ATOM 770 C CYS A 52 -2.587 9.475 -1.703 1.00 0.00 C ATOM 771 O CYS A 52 -1.477 9.041 -1.449 1.00 0.00 O ATOM 772 CB CYS A 52 -3.768 8.862 -3.805 1.00 0.00 C ATOM 773 SG CYS A 52 -4.115 9.339 -5.517 1.00 0.00 S ATOM 0 H CYS A 52 -0.905 9.765 -3.670 1.00 0.00 H new ATOM 0 HA CYS A 52 -3.550 10.874 -3.012 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.213 7.924 -3.786 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -4.702 8.690 -3.271 1.00 0.00 H new ATOM 778 N TYR A 53 -3.533 9.527 -0.801 1.00 0.00 N ATOM 779 CA TYR A 53 -3.285 9.053 0.589 1.00 0.00 C ATOM 780 C TYR A 53 -4.532 8.318 1.088 1.00 0.00 C ATOM 781 O TYR A 53 -5.639 8.593 0.668 1.00 0.00 O ATOM 782 CB TYR A 53 -2.974 10.248 1.508 1.00 0.00 C ATOM 783 CG TYR A 53 -3.247 9.874 2.954 1.00 0.00 C ATOM 784 CD1 TYR A 53 -2.274 9.202 3.708 1.00 0.00 C ATOM 785 CD2 TYR A 53 -4.479 10.194 3.534 1.00 0.00 C ATOM 786 CE1 TYR A 53 -2.537 8.852 5.041 1.00 0.00 C ATOM 787 CE2 TYR A 53 -4.742 9.845 4.864 1.00 0.00 C ATOM 788 CZ TYR A 53 -3.772 9.174 5.617 1.00 0.00 C ATOM 789 OH TYR A 53 -4.031 8.830 6.929 1.00 0.00 O ATOM 0 H TYR A 53 -4.474 9.881 -0.972 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.429 8.378 0.600 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -1.932 10.546 1.391 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -3.585 11.105 1.224 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -1.322 8.954 3.262 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -5.229 10.712 2.954 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -1.788 8.335 5.622 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -5.694 10.094 5.309 1.00 0.00 H new ATOM 0 HH TYR A 53 -4.932 9.127 7.173 1.00 0.00 H new ATOM 799 N GLY A 54 -4.361 7.383 1.981 1.00 0.00 N ATOM 800 CA GLY A 54 -5.535 6.630 2.506 1.00 0.00 C ATOM 801 C GLY A 54 -5.098 5.217 2.885 1.00 0.00 C ATOM 802 O GLY A 54 -4.158 5.028 3.631 1.00 0.00 O ATOM 0 H GLY A 54 -3.459 7.108 2.370 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.950 7.140 3.375 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.323 6.590 1.753 1.00 0.00 H new ATOM 806 N THR A 55 -5.770 4.219 2.381 1.00 0.00 N ATOM 807 CA THR A 55 -5.382 2.823 2.720 1.00 0.00 C ATOM 808 C THR A 55 -4.827 2.125 1.480 1.00 0.00 C ATOM 809 O THR A 55 -5.431 2.106 0.426 1.00 0.00 O ATOM 810 CB THR A 55 -6.602 2.052 3.237 1.00 0.00 C ATOM 811 OG1 THR A 55 -7.726 2.341 2.415 1.00 0.00 O ATOM 812 CG2 THR A 55 -6.896 2.469 4.676 1.00 0.00 C ATOM 0 H THR A 55 -6.568 4.310 1.752 1.00 0.00 H new ATOM 0 HA THR A 55 -4.617 2.847 3.496 1.00 0.00 H new ATOM 0 HB THR A 55 -6.398 0.982 3.207 1.00 0.00 H new ATOM 0 HG1 THR A 55 -7.447 2.365 1.476 1.00 0.00 H new ATOM 0 HG21 THR A 55 -7.763 1.921 5.044 1.00 0.00 H new ATOM 0 HG22 THR A 55 -6.033 2.245 5.303 1.00 0.00 H new ATOM 0 HG23 THR A 55 -7.102 3.539 4.710 1.00 0.00 H new ATOM 820 N TRP A 56 -3.679 1.539 1.625 1.00 0.00 N ATOM 821 CA TRP A 56 -3.035 0.811 0.509 1.00 0.00 C ATOM 822 C TRP A 56 -2.581 -0.560 1.013 1.00 0.00 C ATOM 823 O TRP A 56 -1.409 -0.781 1.227 1.00 0.00 O ATOM 824 CB TRP A 56 -1.809 1.588 0.103 1.00 0.00 C ATOM 825 CG TRP A 56 -2.169 3.011 -0.131 1.00 0.00 C ATOM 826 CD1 TRP A 56 -2.405 3.928 0.833 1.00 0.00 C ATOM 827 CD2 TRP A 56 -2.336 3.691 -1.399 1.00 0.00 C ATOM 828 NE1 TRP A 56 -2.708 5.135 0.232 1.00 0.00 N ATOM 829 CE2 TRP A 56 -2.676 5.040 -1.149 1.00 0.00 C ATOM 830 CE3 TRP A 56 -2.221 3.264 -2.732 1.00 0.00 C ATOM 831 CZ2 TRP A 56 -2.897 5.938 -2.195 1.00 0.00 C ATOM 832 CZ3 TRP A 56 -2.443 4.160 -3.785 1.00 0.00 C ATOM 833 CH2 TRP A 56 -2.781 5.496 -3.519 1.00 0.00 C ATOM 0 H TRP A 56 -3.147 1.535 2.495 1.00 0.00 H new ATOM 0 HA TRP A 56 -3.727 0.697 -0.326 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -1.049 1.519 0.881 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -1.378 1.159 -0.802 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -2.364 3.748 1.897 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -2.928 5.990 0.743 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -1.960 2.238 -2.946 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -3.155 6.965 -1.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -2.354 3.821 -4.807 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -2.952 6.183 -4.335 1.00 0.00 H new ATOM 844 N VAL A 57 -3.471 -1.473 1.250 1.00 0.00 N ATOM 845 CA VAL A 57 -3.019 -2.793 1.784 1.00 0.00 C ATOM 846 C VAL A 57 -1.826 -3.289 0.961 1.00 0.00 C ATOM 847 O VAL A 57 -1.905 -3.364 -0.248 1.00 0.00 O ATOM 848 CB VAL A 57 -4.160 -3.808 1.695 1.00 0.00 C ATOM 849 CG1 VAL A 57 -3.629 -5.201 2.037 1.00 0.00 C ATOM 850 CG2 VAL A 57 -5.260 -3.429 2.686 1.00 0.00 C ATOM 0 H VAL A 57 -4.475 -1.373 1.103 1.00 0.00 H new ATOM 0 HA VAL A 57 -2.724 -2.679 2.827 1.00 0.00 H new ATOM 0 HB VAL A 57 -4.566 -3.809 0.683 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -4.441 -5.925 1.974 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -2.844 -5.474 1.332 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -3.224 -5.198 3.049 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -6.073 -4.153 2.622 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -4.854 -3.428 3.698 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -5.639 -2.436 2.446 1.00 0.00 H new ATOM 860 N PRO A 58 -0.754 -3.619 1.638 1.00 0.00 N ATOM 861 CA PRO A 58 0.466 -4.109 0.977 1.00 0.00 C ATOM 862 C PRO A 58 0.223 -5.507 0.413 1.00 0.00 C ATOM 863 O PRO A 58 -0.276 -6.385 1.089 1.00 0.00 O ATOM 864 CB PRO A 58 1.517 -4.099 2.092 1.00 0.00 C ATOM 865 CG PRO A 58 0.734 -4.128 3.424 1.00 0.00 C ATOM 866 CD PRO A 58 -0.663 -3.560 3.113 1.00 0.00 C ATOM 0 HA PRO A 58 0.784 -3.503 0.128 1.00 0.00 H new ATOM 0 HB2 PRO A 58 2.179 -4.961 2.011 1.00 0.00 H new ATOM 0 HB3 PRO A 58 2.144 -3.209 2.028 1.00 0.00 H new ATOM 0 HG2 PRO A 58 0.664 -5.144 3.812 1.00 0.00 H new ATOM 0 HG3 PRO A 58 1.237 -3.530 4.184 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -1.448 -4.151 3.585 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -0.769 -2.539 3.479 1.00 0.00 H new ATOM 874 N ILE A 59 0.543 -5.707 -0.835 1.00 0.00 N ATOM 875 CA ILE A 59 0.299 -7.032 -1.460 1.00 0.00 C ATOM 876 C ILE A 59 1.604 -7.637 -1.969 1.00 0.00 C ATOM 877 O ILE A 59 1.733 -8.842 -2.057 1.00 0.00 O ATOM 878 CB ILE A 59 -0.652 -6.871 -2.646 1.00 0.00 C ATOM 879 CG1 ILE A 59 -0.105 -5.780 -3.583 1.00 0.00 C ATOM 880 CG2 ILE A 59 -2.051 -6.497 -2.147 1.00 0.00 C ATOM 881 CD1 ILE A 59 -0.500 -4.389 -3.075 1.00 0.00 C ATOM 0 H ILE A 59 0.963 -5.008 -1.448 1.00 0.00 H new ATOM 0 HA ILE A 59 -0.136 -7.689 -0.707 1.00 0.00 H new ATOM 0 HB ILE A 59 -0.723 -7.811 -3.192 1.00 0.00 H new ATOM 0 HG12 ILE A 59 0.981 -5.856 -3.645 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -0.493 -5.929 -4.591 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -2.723 -6.384 -2.998 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -2.425 -7.283 -1.491 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -2.002 -5.558 -1.596 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -0.105 -3.630 -3.750 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -1.587 -4.311 -3.037 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -0.090 -4.236 -2.077 1.00 0.00 H new ATOM 893 N GLY A 60 2.574 -6.838 -2.331 1.00 0.00 N ATOM 894 CA GLY A 60 3.827 -7.454 -2.849 1.00 0.00 C ATOM 895 C GLY A 60 5.037 -6.560 -2.601 1.00 0.00 C ATOM 896 O GLY A 60 5.164 -5.928 -1.570 1.00 0.00 O ATOM 0 H GLY A 60 2.555 -5.819 -2.292 1.00 0.00 H new ATOM 0 HA2 GLY A 60 3.983 -8.420 -2.369 1.00 0.00 H new ATOM 0 HA3 GLY A 60 3.726 -7.642 -3.918 1.00 0.00 H new ATOM 900 N LEU A 61 5.951 -6.538 -3.534 1.00 0.00 N ATOM 901 CA LEU A 61 7.184 -5.732 -3.347 1.00 0.00 C ATOM 902 C LEU A 61 7.200 -4.491 -4.251 1.00 0.00 C ATOM 903 O LEU A 61 7.797 -3.493 -3.903 1.00 0.00 O ATOM 904 CB LEU A 61 8.395 -6.611 -3.665 1.00 0.00 C ATOM 905 CG LEU A 61 8.152 -8.025 -3.121 1.00 0.00 C ATOM 906 CD1 LEU A 61 9.385 -8.896 -3.374 1.00 0.00 C ATOM 907 CD2 LEU A 61 7.881 -7.951 -1.616 1.00 0.00 C ATOM 0 H LEU A 61 5.894 -7.045 -4.417 1.00 0.00 H new ATOM 0 HA LEU A 61 7.216 -5.386 -2.314 1.00 0.00 H new ATOM 0 HB2 LEU A 61 8.560 -6.647 -4.742 1.00 0.00 H new ATOM 0 HB3 LEU A 61 9.294 -6.187 -3.218 1.00 0.00 H new ATOM 0 HG LEU A 61 7.292 -8.463 -3.627 1.00 0.00 H new ATOM 0 HD11 LEU A 61 9.208 -9.899 -2.986 1.00 0.00 H new ATOM 0 HD12 LEU A 61 9.579 -8.950 -4.445 1.00 0.00 H new ATOM 0 HD13 LEU A 61 10.248 -8.460 -2.871 1.00 0.00 H new ATOM 0 HD21 LEU A 61 7.708 -8.955 -1.228 1.00 0.00 H new ATOM 0 HD22 LEU A 61 8.742 -7.510 -1.113 1.00 0.00 H new ATOM 0 HD23 LEU A 61 7.000 -7.335 -1.435 1.00 0.00 H new ATOM 919 N ALA A 62 6.578 -4.513 -5.404 1.00 0.00 N ATOM 920 CA ALA A 62 6.636 -3.281 -6.252 1.00 0.00 C ATOM 921 C ALA A 62 5.447 -3.169 -7.221 1.00 0.00 C ATOM 922 O ALA A 62 4.630 -2.283 -7.086 1.00 0.00 O ATOM 923 CB ALA A 62 7.944 -3.268 -7.038 1.00 0.00 C ATOM 0 H ALA A 62 6.051 -5.299 -5.785 1.00 0.00 H new ATOM 0 HA ALA A 62 6.584 -2.423 -5.582 1.00 0.00 H new ATOM 0 HB1 ALA A 62 7.988 -2.371 -7.656 1.00 0.00 H new ATOM 0 HB2 ALA A 62 8.785 -3.272 -6.345 1.00 0.00 H new ATOM 0 HB3 ALA A 62 7.994 -4.151 -7.675 1.00 0.00 H new ATOM 929 N ILE A 63 5.349 -4.011 -8.217 1.00 0.00 N ATOM 930 CA ILE A 63 4.210 -3.862 -9.176 1.00 0.00 C ATOM 931 C ILE A 63 3.282 -5.113 -9.235 1.00 0.00 C ATOM 932 O ILE A 63 2.575 -5.274 -10.211 1.00 0.00 O ATOM 933 CB ILE A 63 4.799 -3.552 -10.572 1.00 0.00 C ATOM 934 CG1 ILE A 63 4.059 -2.356 -11.188 1.00 0.00 C ATOM 935 CG2 ILE A 63 4.694 -4.766 -11.509 1.00 0.00 C ATOM 936 CD1 ILE A 63 2.641 -2.767 -11.592 1.00 0.00 C ATOM 0 H ILE A 63 5.992 -4.780 -8.407 1.00 0.00 H new ATOM 0 HA ILE A 63 3.575 -3.047 -8.828 1.00 0.00 H new ATOM 0 HB ILE A 63 5.855 -3.312 -10.449 1.00 0.00 H new ATOM 0 HG12 ILE A 63 4.018 -1.535 -10.472 1.00 0.00 H new ATOM 0 HG13 ILE A 63 4.603 -1.992 -12.060 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.117 -4.513 -12.481 1.00 0.00 H new ATOM 0 HG22 ILE A 63 5.244 -5.604 -11.081 1.00 0.00 H new ATOM 0 HG23 ILE A 63 3.647 -5.043 -11.630 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.125 -1.912 -12.028 1.00 0.00 H new ATOM 0 HD12 ILE A 63 2.690 -3.573 -12.324 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.097 -3.110 -10.712 1.00 0.00 H new ATOM 948 N PRO A 64 3.271 -5.960 -8.222 1.00 0.00 N ATOM 949 CA PRO A 64 2.395 -7.152 -8.232 1.00 0.00 C ATOM 950 C PRO A 64 0.948 -6.764 -7.920 1.00 0.00 C ATOM 951 O PRO A 64 0.684 -5.766 -7.280 1.00 0.00 O ATOM 952 CB PRO A 64 2.954 -8.025 -7.111 1.00 0.00 C ATOM 953 CG PRO A 64 3.704 -7.068 -6.161 1.00 0.00 C ATOM 954 CD PRO A 64 4.093 -5.840 -6.999 1.00 0.00 C ATOM 0 HA PRO A 64 2.382 -7.652 -9.201 1.00 0.00 H new ATOM 0 HB2 PRO A 64 2.153 -8.547 -6.587 1.00 0.00 H new ATOM 0 HB3 PRO A 64 3.625 -8.787 -7.507 1.00 0.00 H new ATOM 0 HG2 PRO A 64 3.072 -6.780 -5.321 1.00 0.00 H new ATOM 0 HG3 PRO A 64 4.589 -7.549 -5.744 1.00 0.00 H new ATOM 0 HD2 PRO A 64 3.883 -4.912 -6.467 1.00 0.00 H new ATOM 0 HD3 PRO A 64 5.158 -5.839 -7.233 1.00 0.00 H new ATOM 962 N GLU A 65 0.011 -7.559 -8.359 1.00 0.00 N ATOM 963 CA GLU A 65 -1.423 -7.254 -8.082 1.00 0.00 C ATOM 964 C GLU A 65 -1.779 -7.740 -6.675 1.00 0.00 C ATOM 965 O GLU A 65 -0.920 -7.915 -5.833 1.00 0.00 O ATOM 966 CB GLU A 65 -2.310 -7.966 -9.113 1.00 0.00 C ATOM 967 CG GLU A 65 -2.229 -9.482 -8.906 1.00 0.00 C ATOM 968 CD GLU A 65 -1.427 -10.114 -10.045 1.00 0.00 C ATOM 969 OE1 GLU A 65 -1.128 -9.412 -10.997 1.00 0.00 O ATOM 970 OE2 GLU A 65 -1.125 -11.291 -9.946 1.00 0.00 O ATOM 0 H GLU A 65 0.176 -8.409 -8.899 1.00 0.00 H new ATOM 0 HA GLU A 65 -1.587 -6.179 -8.150 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -3.342 -7.630 -9.012 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.988 -7.710 -10.122 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -1.757 -9.704 -7.949 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -3.231 -9.909 -8.873 1.00 0.00 H new