USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 351 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 Single : A 1 GLY N :NH3+ -114:sc= 0.0562 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 44:sc= 0.278 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.0362 K(o=-0.036,f=-0.87) USER MOD Single : A 13 ASN : amide:sc= -1.06 K(o=-1.1,f=-2.2) USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 18 ASN : amide:sc= -1.27! C(o=-1.3!,f=-1.4!) USER MOD Single : A 22 HIS : no HD1:sc= -6.21! C(o=-6.2!,f=-5!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0654 USER MOD Single : A 30 HIS : no HD1:sc= -10.8! C(o=-11!,f=-13!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= -0.121 K(o=-0.12,f=-0.96) USER MOD Single : A 40 GLN : amide:sc= -0.0201 K(o=-0.02,f=-1.6) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -126:sc= -0.156 (180deg=-1.45!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.296 -13.976 10.521 1.00 0.00 N ATOM 2 CA GLY A 1 13.544 -13.993 11.762 1.00 0.00 C ATOM 3 C GLY A 1 13.149 -12.603 12.220 1.00 0.00 C ATOM 4 O GLY A 1 13.791 -11.617 11.857 1.00 0.00 O ATOM 0 H1 GLY A 1 13.739 -14.434 9.771 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.498 -12.992 10.251 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.191 -14.490 10.650 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.647 -14.598 11.631 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.141 -14.472 12.538 1.00 0.00 H new ATOM 8 N SER A 2 12.089 -12.523 13.018 1.00 0.00 N ATOM 9 CA SER A 2 11.606 -11.243 13.522 1.00 0.00 C ATOM 10 C SER A 2 11.899 -11.100 15.013 1.00 0.00 C ATOM 11 O SER A 2 11.057 -10.632 15.780 1.00 0.00 O ATOM 12 CB SER A 2 10.104 -11.105 13.270 1.00 0.00 C ATOM 13 OG SER A 2 9.725 -9.743 13.172 1.00 0.00 O ATOM 0 H SER A 2 11.548 -13.330 13.329 1.00 0.00 H new ATOM 0 HA SER A 2 12.130 -10.450 12.989 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.837 -11.627 12.351 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.551 -11.582 14.079 1.00 0.00 H new ATOM 0 HG SER A 2 8.760 -9.683 13.009 1.00 0.00 H new ATOM 19 N SER A 3 13.098 -11.508 15.416 1.00 0.00 N ATOM 20 CA SER A 3 13.502 -11.430 16.815 1.00 0.00 C ATOM 21 C SER A 3 13.744 -9.982 17.230 1.00 0.00 C ATOM 22 O SER A 3 14.880 -9.510 17.245 1.00 0.00 O ATOM 23 CB SER A 3 14.766 -12.258 17.049 1.00 0.00 C ATOM 24 OG SER A 3 14.976 -12.488 18.432 1.00 0.00 O ATOM 0 H SER A 3 13.807 -11.896 14.793 1.00 0.00 H new ATOM 0 HA SER A 3 12.694 -11.834 17.425 1.00 0.00 H new ATOM 0 HB2 SER A 3 14.682 -13.211 16.527 1.00 0.00 H new ATOM 0 HB3 SER A 3 15.627 -11.739 16.628 1.00 0.00 H new ATOM 0 HG SER A 3 15.789 -13.021 18.555 1.00 0.00 H new ATOM 30 N GLY A 4 12.665 -9.281 17.568 1.00 0.00 N ATOM 31 CA GLY A 4 12.780 -7.894 17.979 1.00 0.00 C ATOM 32 C GLY A 4 13.036 -6.963 16.811 1.00 0.00 C ATOM 33 O GLY A 4 13.788 -7.296 15.895 1.00 0.00 O ATOM 0 H GLY A 4 11.714 -9.649 17.564 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.864 -7.592 18.487 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.591 -7.798 18.701 1.00 0.00 H new ATOM 37 N SER A 5 12.407 -5.792 16.842 1.00 0.00 N ATOM 38 CA SER A 5 12.566 -4.811 15.774 1.00 0.00 C ATOM 39 C SER A 5 13.064 -3.480 16.330 1.00 0.00 C ATOM 40 O SER A 5 12.323 -2.755 16.993 1.00 0.00 O ATOM 41 CB SER A 5 11.240 -4.606 15.040 1.00 0.00 C ATOM 42 OG SER A 5 10.183 -4.366 15.953 1.00 0.00 O ATOM 0 H SER A 5 11.783 -5.500 17.594 1.00 0.00 H new ATOM 0 HA SER A 5 13.307 -5.192 15.071 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.328 -3.765 14.352 1.00 0.00 H new ATOM 0 HB3 SER A 5 11.013 -5.487 14.440 1.00 0.00 H new ATOM 0 HG SER A 5 10.480 -3.731 16.638 1.00 0.00 H new ATOM 48 N SER A 6 14.326 -3.166 16.053 1.00 0.00 N ATOM 49 CA SER A 6 14.926 -1.924 16.528 1.00 0.00 C ATOM 50 C SER A 6 15.686 -1.224 15.405 1.00 0.00 C ATOM 51 O SER A 6 16.422 -1.858 14.649 1.00 0.00 O ATOM 52 CB SER A 6 15.869 -2.204 17.700 1.00 0.00 C ATOM 53 OG SER A 6 15.142 -2.500 18.880 1.00 0.00 O ATOM 0 H SER A 6 14.952 -3.754 15.503 1.00 0.00 H new ATOM 0 HA SER A 6 14.124 -1.267 16.865 1.00 0.00 H new ATOM 0 HB2 SER A 6 16.523 -3.040 17.453 1.00 0.00 H new ATOM 0 HB3 SER A 6 16.509 -1.338 17.871 1.00 0.00 H new ATOM 0 HG SER A 6 15.767 -2.677 19.614 1.00 0.00 H new ATOM 59 N GLY A 7 15.501 0.088 15.302 1.00 0.00 N ATOM 60 CA GLY A 7 16.174 0.854 14.270 1.00 0.00 C ATOM 61 C GLY A 7 15.961 0.274 12.886 1.00 0.00 C ATOM 62 O GLY A 7 16.808 -0.458 12.373 1.00 0.00 O ATOM 0 H GLY A 7 14.897 0.635 15.915 1.00 0.00 H new ATOM 0 HA2 GLY A 7 15.811 1.882 14.290 1.00 0.00 H new ATOM 0 HA3 GLY A 7 17.242 0.889 14.486 1.00 0.00 H new ATOM 66 N LYS A 8 14.825 0.599 12.279 1.00 0.00 N ATOM 67 CA LYS A 8 14.501 0.105 10.945 1.00 0.00 C ATOM 68 C LYS A 8 13.449 0.987 10.280 1.00 0.00 C ATOM 69 O LYS A 8 12.290 1.011 10.695 1.00 0.00 O ATOM 70 CB LYS A 8 13.998 -1.338 11.022 1.00 0.00 C ATOM 71 CG LYS A 8 14.282 -2.148 9.769 1.00 0.00 C ATOM 72 CD LYS A 8 13.471 -3.433 9.739 1.00 0.00 C ATOM 73 CE LYS A 8 14.171 -4.552 10.494 1.00 0.00 C ATOM 74 NZ LYS A 8 13.216 -5.606 10.936 1.00 0.00 N ATOM 0 H LYS A 8 14.113 1.203 12.689 1.00 0.00 H new ATOM 0 HA LYS A 8 15.409 0.135 10.342 1.00 0.00 H new ATOM 0 HB2 LYS A 8 14.462 -1.831 11.876 1.00 0.00 H new ATOM 0 HB3 LYS A 8 12.923 -1.330 11.204 1.00 0.00 H new ATOM 0 HG2 LYS A 8 14.050 -1.550 8.888 1.00 0.00 H new ATOM 0 HG3 LYS A 8 15.345 -2.386 9.722 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.489 -3.255 10.178 1.00 0.00 H new ATOM 0 HD3 LYS A 8 13.307 -3.737 8.705 1.00 0.00 H new ATOM 0 HE2 LYS A 8 14.934 -4.998 9.856 1.00 0.00 H new ATOM 0 HE3 LYS A 8 14.683 -4.139 11.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.732 -6.350 11.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.502 -5.186 11.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.746 -6.019 10.105 1.00 0.00 H new ATOM 88 N LYS A 9 13.859 1.709 9.243 1.00 0.00 N ATOM 89 CA LYS A 9 12.952 2.591 8.517 1.00 0.00 C ATOM 90 C LYS A 9 12.239 1.836 7.399 1.00 0.00 C ATOM 91 O LYS A 9 12.756 0.852 6.874 1.00 0.00 O ATOM 92 CB LYS A 9 13.721 3.779 7.934 1.00 0.00 C ATOM 93 CG LYS A 9 12.856 5.005 7.696 1.00 0.00 C ATOM 94 CD LYS A 9 12.459 5.670 9.003 1.00 0.00 C ATOM 95 CE LYS A 9 13.543 6.614 9.500 1.00 0.00 C ATOM 96 NZ LYS A 9 13.065 7.464 10.625 1.00 0.00 N ATOM 0 H LYS A 9 14.814 1.701 8.886 1.00 0.00 H new ATOM 0 HA LYS A 9 12.204 2.959 9.219 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.533 4.043 8.611 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.178 3.478 6.991 1.00 0.00 H new ATOM 0 HG2 LYS A 9 13.397 5.718 7.074 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.960 4.718 7.146 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.530 6.223 8.864 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.266 4.907 9.757 1.00 0.00 H new ATOM 0 HE2 LYS A 9 14.408 6.035 9.824 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.875 7.250 8.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 13.833 8.093 10.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.256 8.035 10.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.772 6.858 11.418 1.00 0.00 H new ATOM 110 N ASN A 10 11.049 2.306 7.040 1.00 0.00 N ATOM 111 CA ASN A 10 10.265 1.676 5.984 1.00 0.00 C ATOM 112 C ASN A 10 9.596 2.726 5.102 1.00 0.00 C ATOM 113 O ASN A 10 9.241 3.816 5.553 1.00 0.00 O ATOM 114 CB ASN A 10 9.206 0.752 6.588 1.00 0.00 C ATOM 115 CG ASN A 10 9.786 -0.575 7.038 1.00 0.00 C ATOM 116 OD1 ASN A 10 10.658 -1.140 6.377 1.00 0.00 O ATOM 117 ND2 ASN A 10 9.302 -1.080 8.167 1.00 0.00 N ATOM 0 H ASN A 10 10.606 3.121 7.465 1.00 0.00 H new ATOM 0 HA ASN A 10 10.942 1.086 5.366 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.737 1.248 7.438 1.00 0.00 H new ATOM 0 HB3 ASN A 10 8.422 0.572 5.852 1.00 0.00 H new ATOM 0 HD21 ASN A 10 9.653 -1.971 8.519 1.00 0.00 H new ATOM 0 HD22 ASN A 10 8.580 -0.577 8.682 1.00 0.00 H new ATOM 124 N PRO A 11 9.419 2.393 3.815 1.00 0.00 N ATOM 125 CA PRO A 11 8.791 3.293 2.844 1.00 0.00 C ATOM 126 C PRO A 11 7.299 3.476 3.103 1.00 0.00 C ATOM 127 O PRO A 11 6.692 4.442 2.640 1.00 0.00 O ATOM 128 CB PRO A 11 9.018 2.584 1.506 1.00 0.00 C ATOM 129 CG PRO A 11 9.158 1.144 1.859 1.00 0.00 C ATOM 130 CD PRO A 11 9.818 1.111 3.210 1.00 0.00 C ATOM 0 HA PRO A 11 9.212 4.297 2.887 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.182 2.745 0.826 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.912 2.958 1.007 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.185 0.653 1.888 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.759 0.617 1.118 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.477 0.263 3.804 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.901 1.026 3.126 1.00 0.00 H new ATOM 138 N CYS A 12 6.714 2.543 3.846 1.00 0.00 N ATOM 139 CA CYS A 12 5.293 2.601 4.168 1.00 0.00 C ATOM 140 C CYS A 12 4.994 3.772 5.100 1.00 0.00 C ATOM 141 O CYS A 12 3.854 4.224 5.199 1.00 0.00 O ATOM 142 CB CYS A 12 4.841 1.291 4.816 1.00 0.00 C ATOM 143 SG CYS A 12 4.285 0.027 3.627 1.00 0.00 S ATOM 0 H CYS A 12 7.202 1.737 4.237 1.00 0.00 H new ATOM 0 HA CYS A 12 4.741 2.748 3.239 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.665 0.885 5.403 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.029 1.503 5.511 1.00 0.00 H new ATOM 148 N ASN A 13 6.027 4.257 5.781 1.00 0.00 N ATOM 149 CA ASN A 13 5.875 5.375 6.705 1.00 0.00 C ATOM 150 C ASN A 13 6.827 6.511 6.346 1.00 0.00 C ATOM 151 O ASN A 13 6.656 7.644 6.795 1.00 0.00 O ATOM 152 CB ASN A 13 6.131 4.915 8.142 1.00 0.00 C ATOM 153 CG ASN A 13 7.490 4.264 8.306 1.00 0.00 C ATOM 154 OD1 ASN A 13 8.524 4.898 8.095 1.00 0.00 O ATOM 155 ND2 ASN A 13 7.495 2.991 8.685 1.00 0.00 N ATOM 0 H ASN A 13 6.978 3.894 5.711 1.00 0.00 H new ATOM 0 HA ASN A 13 4.852 5.743 6.625 1.00 0.00 H new ATOM 0 HB2 ASN A 13 6.058 5.771 8.813 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.355 4.210 8.439 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.380 2.500 8.812 1.00 0.00 H new ATOM 0 HD22 ASN A 13 6.614 2.504 8.849 1.00 0.00 H new ATOM 162 N ALA A 14 7.831 6.200 5.533 1.00 0.00 N ATOM 163 CA ALA A 14 8.810 7.194 5.111 1.00 0.00 C ATOM 164 C ALA A 14 8.237 8.104 4.030 1.00 0.00 C ATOM 165 O ALA A 14 8.091 9.309 4.234 1.00 0.00 O ATOM 166 CB ALA A 14 10.075 6.512 4.613 1.00 0.00 C ATOM 0 H ALA A 14 7.988 5.266 5.153 1.00 0.00 H new ATOM 0 HA ALA A 14 9.059 7.811 5.974 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.797 7.267 4.301 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.503 5.910 5.414 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.833 5.870 3.766 1.00 0.00 H new ATOM 172 N GLU A 15 7.914 7.519 2.881 1.00 0.00 N ATOM 173 CA GLU A 15 7.358 8.280 1.768 1.00 0.00 C ATOM 174 C GLU A 15 5.891 7.923 1.544 1.00 0.00 C ATOM 175 O GLU A 15 5.055 8.798 1.320 1.00 0.00 O ATOM 176 CB GLU A 15 8.159 8.016 0.491 1.00 0.00 C ATOM 177 CG GLU A 15 7.785 8.932 -0.662 1.00 0.00 C ATOM 178 CD GLU A 15 8.358 10.328 -0.508 1.00 0.00 C ATOM 179 OE1 GLU A 15 7.908 11.056 0.401 1.00 0.00 O ATOM 180 OE2 GLU A 15 9.256 10.692 -1.296 1.00 0.00 O ATOM 0 H GLU A 15 8.027 6.522 2.696 1.00 0.00 H new ATOM 0 HA GLU A 15 7.422 9.339 2.017 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.221 8.133 0.707 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.008 6.981 0.185 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.142 8.498 -1.596 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.699 8.995 -0.734 1.00 0.00 H new ATOM 187 N PHE A 16 5.587 6.631 1.605 1.00 0.00 N ATOM 188 CA PHE A 16 4.222 6.156 1.408 1.00 0.00 C ATOM 189 C PHE A 16 3.417 6.261 2.700 1.00 0.00 C ATOM 190 O PHE A 16 2.377 5.621 2.849 1.00 0.00 O ATOM 191 CB PHE A 16 4.229 4.708 0.914 1.00 0.00 C ATOM 192 CG PHE A 16 4.938 4.525 -0.397 1.00 0.00 C ATOM 193 CD1 PHE A 16 6.322 4.516 -0.456 1.00 0.00 C ATOM 194 CD2 PHE A 16 4.220 4.361 -1.571 1.00 0.00 C ATOM 195 CE1 PHE A 16 6.977 4.349 -1.661 1.00 0.00 C ATOM 196 CE2 PHE A 16 4.870 4.193 -2.779 1.00 0.00 C ATOM 197 CZ PHE A 16 6.250 4.186 -2.824 1.00 0.00 C ATOM 0 H PHE A 16 6.267 5.894 1.789 1.00 0.00 H new ATOM 0 HA PHE A 16 3.750 6.787 0.655 1.00 0.00 H new ATOM 0 HB2 PHE A 16 4.705 4.078 1.666 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.200 4.362 0.813 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.896 4.641 0.450 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.140 4.365 -1.542 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.057 4.346 -1.693 1.00 0.00 H new ATOM 0 HE2 PHE A 16 4.299 4.067 -3.687 1.00 0.00 H new ATOM 0 HZ PHE A 16 6.760 4.053 -3.767 1.00 0.00 H new ATOM 207 N GLN A 17 3.908 7.073 3.631 1.00 0.00 N ATOM 208 CA GLN A 17 3.236 7.261 4.912 1.00 0.00 C ATOM 209 C GLN A 17 1.756 7.567 4.709 1.00 0.00 C ATOM 210 O GLN A 17 0.908 7.114 5.477 1.00 0.00 O ATOM 211 CB GLN A 17 3.900 8.392 5.699 1.00 0.00 C ATOM 212 CG GLN A 17 3.437 9.778 5.281 1.00 0.00 C ATOM 213 CD GLN A 17 3.948 10.867 6.203 1.00 0.00 C ATOM 214 OE1 GLN A 17 4.602 10.589 7.208 1.00 0.00 O ATOM 215 NE2 GLN A 17 3.652 12.117 5.865 1.00 0.00 N ATOM 0 H GLN A 17 4.768 7.611 3.523 1.00 0.00 H new ATOM 0 HA GLN A 17 3.323 6.334 5.479 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.694 8.254 6.760 1.00 0.00 H new ATOM 0 HB3 GLN A 17 4.981 8.326 5.573 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.776 9.979 4.265 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.347 9.803 5.264 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.107 12.302 5.023 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.970 12.892 6.448 1.00 0.00 H new ATOM 224 N ASN A 18 1.453 8.340 3.671 1.00 0.00 N ATOM 225 CA ASN A 18 0.074 8.707 3.369 1.00 0.00 C ATOM 226 C ASN A 18 -0.400 8.033 2.085 1.00 0.00 C ATOM 227 O ASN A 18 -1.279 8.543 1.391 1.00 0.00 O ATOM 228 CB ASN A 18 -0.053 10.226 3.237 1.00 0.00 C ATOM 229 CG ASN A 18 -1.449 10.656 2.828 1.00 0.00 C ATOM 230 OD1 ASN A 18 -1.645 11.235 1.760 1.00 0.00 O ATOM 231 ND2 ASN A 18 -2.428 10.375 3.681 1.00 0.00 N ATOM 0 H ASN A 18 2.143 8.724 3.025 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.555 8.366 4.191 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.204 10.693 4.187 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.665 10.585 2.500 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.388 10.641 3.461 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.220 9.893 4.556 1.00 0.00 H new ATOM 238 N PHE A 19 0.190 6.882 1.775 1.00 0.00 N ATOM 239 CA PHE A 19 -0.171 6.137 0.575 1.00 0.00 C ATOM 240 C PHE A 19 -1.431 5.307 0.808 1.00 0.00 C ATOM 241 O PHE A 19 -2.479 5.570 0.219 1.00 0.00 O ATOM 242 CB PHE A 19 0.982 5.226 0.148 1.00 0.00 C ATOM 243 CG PHE A 19 0.741 4.528 -1.160 1.00 0.00 C ATOM 244 CD1 PHE A 19 0.273 5.229 -2.259 1.00 0.00 C ATOM 245 CD2 PHE A 19 0.984 3.170 -1.290 1.00 0.00 C ATOM 246 CE1 PHE A 19 0.051 4.590 -3.464 1.00 0.00 C ATOM 247 CE2 PHE A 19 0.764 2.525 -2.492 1.00 0.00 C ATOM 248 CZ PHE A 19 0.296 3.236 -3.580 1.00 0.00 C ATOM 0 H PHE A 19 0.920 6.446 2.339 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.372 6.854 -0.221 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.894 5.818 0.072 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.151 4.479 0.924 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.079 6.288 -2.173 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.349 2.609 -0.442 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.313 5.149 -4.313 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.958 1.466 -2.581 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.122 2.734 -4.520 1.00 0.00 H new ATOM 258 N CYS A 20 -1.319 4.304 1.672 1.00 0.00 N ATOM 259 CA CYS A 20 -2.446 3.433 1.984 1.00 0.00 C ATOM 260 C CYS A 20 -3.588 4.226 2.613 1.00 0.00 C ATOM 261 O CYS A 20 -3.375 5.016 3.533 1.00 0.00 O ATOM 262 CB CYS A 20 -2.006 2.314 2.929 1.00 0.00 C ATOM 263 SG CYS A 20 -0.325 1.690 2.612 1.00 0.00 S ATOM 0 H CYS A 20 -0.458 4.074 2.169 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.802 2.993 1.053 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.059 2.678 3.955 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.710 1.486 2.847 1.00 0.00 H new ATOM 268 N ILE A 21 -4.799 4.010 2.110 1.00 0.00 N ATOM 269 CA ILE A 21 -5.973 4.703 2.623 1.00 0.00 C ATOM 270 C ILE A 21 -6.763 3.813 3.577 1.00 0.00 C ATOM 271 O ILE A 21 -6.828 4.077 4.779 1.00 0.00 O ATOM 272 CB ILE A 21 -6.900 5.162 1.482 1.00 0.00 C ATOM 273 CG1 ILE A 21 -6.149 6.095 0.530 1.00 0.00 C ATOM 274 CG2 ILE A 21 -8.133 5.852 2.045 1.00 0.00 C ATOM 275 CD1 ILE A 21 -6.763 6.172 -0.850 1.00 0.00 C ATOM 0 H ILE A 21 -4.992 3.360 1.348 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.612 5.579 3.161 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.223 4.285 0.922 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -6.120 7.095 0.962 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.117 5.756 0.441 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.778 6.170 1.226 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -8.677 5.159 2.687 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.829 6.722 2.627 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.179 6.851 -1.471 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.767 5.180 -1.302 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.786 6.540 -0.773 1.00 0.00 H new ATOM 287 N HIS A 22 -7.361 2.757 3.035 1.00 0.00 N ATOM 288 CA HIS A 22 -8.145 1.826 3.839 1.00 0.00 C ATOM 289 C HIS A 22 -7.457 0.467 3.922 1.00 0.00 C ATOM 290 O HIS A 22 -7.841 -0.477 3.233 1.00 0.00 O ATOM 291 CB HIS A 22 -9.547 1.666 3.250 1.00 0.00 C ATOM 292 CG HIS A 22 -10.206 2.967 2.911 1.00 0.00 C ATOM 293 ND1 HIS A 22 -10.207 4.054 3.760 1.00 0.00 N ATOM 294 CD2 HIS A 22 -10.888 3.353 1.807 1.00 0.00 C ATOM 295 CE1 HIS A 22 -10.862 5.052 3.194 1.00 0.00 C ATOM 296 NE2 HIS A 22 -11.285 4.653 2.008 1.00 0.00 N ATOM 0 H HIS A 22 -7.318 2.525 2.043 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.227 2.234 4.846 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.486 1.054 2.350 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -10.172 1.126 3.962 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -11.084 2.751 0.932 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -11.024 6.028 3.627 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -11.820 5.218 1.348 1.00 0.00 H new ATOM 305 N GLY A 23 -6.436 0.376 4.769 1.00 0.00 N ATOM 306 CA GLY A 23 -5.711 -0.871 4.926 1.00 0.00 C ATOM 307 C GLY A 23 -4.344 -0.672 5.549 1.00 0.00 C ATOM 308 O GLY A 23 -3.843 0.450 5.616 1.00 0.00 O ATOM 0 H GLY A 23 -6.098 1.144 5.349 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.294 -1.551 5.547 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.597 -1.347 3.952 1.00 0.00 H new ATOM 312 N GLU A 24 -3.740 -1.763 6.009 1.00 0.00 N ATOM 313 CA GLU A 24 -2.423 -1.702 6.633 1.00 0.00 C ATOM 314 C GLU A 24 -1.319 -1.772 5.582 1.00 0.00 C ATOM 315 O GLU A 24 -1.509 -2.333 4.503 1.00 0.00 O ATOM 316 CB GLU A 24 -2.258 -2.842 7.640 1.00 0.00 C ATOM 317 CG GLU A 24 -1.029 -2.701 8.523 1.00 0.00 C ATOM 318 CD GLU A 24 -1.206 -1.655 9.606 1.00 0.00 C ATOM 319 OE1 GLU A 24 -1.440 -0.478 9.260 1.00 0.00 O ATOM 320 OE2 GLU A 24 -1.111 -2.012 10.799 1.00 0.00 O ATOM 0 H GLU A 24 -4.141 -2.700 5.961 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.341 -0.750 7.157 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.145 -2.889 8.271 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.201 -3.787 7.100 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.806 -3.663 8.985 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.171 -2.437 7.905 1.00 0.00 H new ATOM 327 N CYS A 25 -0.166 -1.197 5.906 1.00 0.00 N ATOM 328 CA CYS A 25 0.970 -1.192 4.991 1.00 0.00 C ATOM 329 C CYS A 25 2.062 -2.141 5.475 1.00 0.00 C ATOM 330 O CYS A 25 2.319 -2.250 6.674 1.00 0.00 O ATOM 331 CB CYS A 25 1.533 0.223 4.852 1.00 0.00 C ATOM 332 SG CYS A 25 2.306 0.560 3.237 1.00 0.00 S ATOM 0 H CYS A 25 0.007 -0.728 6.795 1.00 0.00 H new ATOM 0 HA CYS A 25 0.622 -1.534 4.017 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.729 0.940 5.015 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.271 0.388 5.637 1.00 0.00 H new ATOM 337 N LYS A 26 2.702 -2.827 4.534 1.00 0.00 N ATOM 338 CA LYS A 26 3.769 -3.766 4.862 1.00 0.00 C ATOM 339 C LYS A 26 4.832 -3.786 3.768 1.00 0.00 C ATOM 340 O LYS A 26 4.621 -4.352 2.695 1.00 0.00 O ATOM 341 CB LYS A 26 3.196 -5.171 5.057 1.00 0.00 C ATOM 342 CG LYS A 26 4.246 -6.214 5.400 1.00 0.00 C ATOM 343 CD LYS A 26 4.560 -6.222 6.886 1.00 0.00 C ATOM 344 CE LYS A 26 5.386 -7.438 7.275 1.00 0.00 C ATOM 345 NZ LYS A 26 5.836 -7.373 8.693 1.00 0.00 N ATOM 0 H LYS A 26 2.500 -2.750 3.537 1.00 0.00 H new ATOM 0 HA LYS A 26 4.236 -3.438 5.791 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.450 -5.143 5.852 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.680 -5.473 4.146 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.893 -7.200 5.097 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.157 -6.014 4.836 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.102 -5.314 7.149 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.631 -6.215 7.455 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.796 -8.342 7.122 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.255 -7.511 6.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.396 -8.220 8.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.420 -6.524 8.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.007 -7.329 9.319 1.00 0.00 H new ATOM 359 N TYR A 27 5.973 -3.166 4.047 1.00 0.00 N ATOM 360 CA TYR A 27 7.068 -3.113 3.086 1.00 0.00 C ATOM 361 C TYR A 27 7.744 -4.474 2.954 1.00 0.00 C ATOM 362 O TYR A 27 7.913 -5.194 3.939 1.00 0.00 O ATOM 363 CB TYR A 27 8.094 -2.060 3.509 1.00 0.00 C ATOM 364 CG TYR A 27 9.297 -1.985 2.595 1.00 0.00 C ATOM 365 CD1 TYR A 27 9.155 -1.652 1.254 1.00 0.00 C ATOM 366 CD2 TYR A 27 10.575 -2.246 3.074 1.00 0.00 C ATOM 367 CE1 TYR A 27 10.250 -1.583 0.416 1.00 0.00 C ATOM 368 CE2 TYR A 27 11.676 -2.178 2.243 1.00 0.00 C ATOM 369 CZ TYR A 27 11.509 -1.847 0.914 1.00 0.00 C ATOM 370 OH TYR A 27 12.603 -1.777 0.083 1.00 0.00 O ATOM 0 H TYR A 27 6.164 -2.693 4.930 1.00 0.00 H new ATOM 0 HA TYR A 27 6.654 -2.838 2.116 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.609 -1.084 3.539 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.431 -2.280 4.522 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.171 -1.444 0.860 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.710 -2.506 4.113 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.121 -1.324 -0.624 1.00 0.00 H new ATOM 0 HE2 TYR A 27 12.663 -2.383 2.631 1.00 0.00 H new ATOM 0 HH TYR A 27 13.414 -1.990 0.591 1.00 0.00 H new ATOM 380 N ILE A 28 8.129 -4.820 1.730 1.00 0.00 N ATOM 381 CA ILE A 28 8.788 -6.093 1.468 1.00 0.00 C ATOM 382 C ILE A 28 10.216 -5.882 0.977 1.00 0.00 C ATOM 383 O ILE A 28 10.469 -5.036 0.120 1.00 0.00 O ATOM 384 CB ILE A 28 8.015 -6.923 0.425 1.00 0.00 C ATOM 385 CG1 ILE A 28 6.544 -7.046 0.828 1.00 0.00 C ATOM 386 CG2 ILE A 28 8.645 -8.299 0.271 1.00 0.00 C ATOM 387 CD1 ILE A 28 5.801 -8.128 0.076 1.00 0.00 C ATOM 0 H ILE A 28 7.996 -4.236 0.904 1.00 0.00 H new ATOM 0 HA ILE A 28 8.808 -6.638 2.412 1.00 0.00 H new ATOM 0 HB ILE A 28 8.067 -6.412 -0.536 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.484 -7.251 1.897 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.048 -6.090 0.658 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.088 -8.873 -0.469 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.679 -8.191 -0.057 1.00 0.00 H new ATOM 0 HG23 ILE A 28 8.620 -8.820 1.228 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.765 -8.159 0.412 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.830 -7.914 -0.992 1.00 0.00 H new ATOM 0 HD13 ILE A 28 6.273 -9.092 0.265 1.00 0.00 H new ATOM 399 N GLU A 29 11.145 -6.660 1.524 1.00 0.00 N ATOM 400 CA GLU A 29 12.548 -6.558 1.140 1.00 0.00 C ATOM 401 C GLU A 29 12.848 -7.446 -0.065 1.00 0.00 C ATOM 402 O GLU A 29 13.455 -7.003 -1.041 1.00 0.00 O ATOM 403 CB GLU A 29 13.450 -6.949 2.312 1.00 0.00 C ATOM 404 CG GLU A 29 14.802 -6.255 2.297 1.00 0.00 C ATOM 405 CD GLU A 29 15.895 -7.093 2.932 1.00 0.00 C ATOM 406 OE1 GLU A 29 16.212 -8.170 2.385 1.00 0.00 O ATOM 407 OE2 GLU A 29 16.433 -6.672 3.977 1.00 0.00 O ATOM 0 H GLU A 29 10.952 -7.367 2.233 1.00 0.00 H new ATOM 0 HA GLU A 29 12.749 -5.522 0.866 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.940 -6.713 3.246 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.605 -8.028 2.297 1.00 0.00 H new ATOM 0 HG2 GLU A 29 15.077 -6.026 1.268 1.00 0.00 H new ATOM 0 HG3 GLU A 29 14.724 -5.305 2.826 1.00 0.00 H new ATOM 414 N HIS A 30 12.419 -8.701 0.012 1.00 0.00 N ATOM 415 CA HIS A 30 12.642 -9.652 -1.072 1.00 0.00 C ATOM 416 C HIS A 30 12.095 -9.111 -2.390 1.00 0.00 C ATOM 417 O HIS A 30 12.405 -9.631 -3.463 1.00 0.00 O ATOM 418 CB HIS A 30 11.983 -10.993 -0.745 1.00 0.00 C ATOM 419 CG HIS A 30 10.567 -11.097 -1.223 1.00 0.00 C ATOM 420 ND1 HIS A 30 9.482 -10.776 -0.435 1.00 0.00 N ATOM 421 CD2 HIS A 30 10.062 -11.487 -2.416 1.00 0.00 C ATOM 422 CE1 HIS A 30 8.370 -10.966 -1.122 1.00 0.00 C ATOM 423 NE2 HIS A 30 8.694 -11.397 -2.328 1.00 0.00 N ATOM 0 H HIS A 30 11.916 -9.084 0.812 1.00 0.00 H new ATOM 0 HA HIS A 30 13.717 -9.800 -1.178 1.00 0.00 H new ATOM 0 HB2 HIS A 30 12.569 -11.795 -1.193 1.00 0.00 H new ATOM 0 HB3 HIS A 30 12.006 -11.146 0.334 1.00 0.00 H new ATOM 0 HD2 HIS A 30 10.629 -11.809 -3.277 1.00 0.00 H new ATOM 0 HE1 HIS A 30 7.367 -10.798 -0.760 1.00 0.00 H new ATOM 0 HE2 HIS A 30 8.036 -11.626 -3.073 1.00 0.00 H new ATOM 432 N LEU A 31 11.280 -8.066 -2.302 1.00 0.00 N ATOM 433 CA LEU A 31 10.690 -7.455 -3.488 1.00 0.00 C ATOM 434 C LEU A 31 11.021 -5.967 -3.556 1.00 0.00 C ATOM 435 O LEU A 31 10.981 -5.362 -4.627 1.00 0.00 O ATOM 436 CB LEU A 31 9.173 -7.651 -3.485 1.00 0.00 C ATOM 437 CG LEU A 31 8.659 -8.918 -4.171 1.00 0.00 C ATOM 438 CD1 LEU A 31 7.212 -9.184 -3.784 1.00 0.00 C ATOM 439 CD2 LEU A 31 8.796 -8.800 -5.682 1.00 0.00 C ATOM 0 H LEU A 31 11.013 -7.624 -1.422 1.00 0.00 H new ATOM 0 HA LEU A 31 11.112 -7.943 -4.366 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.829 -7.657 -2.451 1.00 0.00 H new ATOM 0 HB3 LEU A 31 8.714 -6.788 -3.968 1.00 0.00 H new ATOM 0 HG LEU A 31 9.264 -9.761 -3.837 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.863 -10.089 -4.281 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.142 -9.313 -2.704 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.593 -8.340 -4.089 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.425 -9.710 -6.153 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.216 -7.947 -6.034 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.845 -8.658 -5.942 1.00 0.00 H new ATOM 451 N GLU A 32 11.351 -5.386 -2.407 1.00 0.00 N ATOM 452 CA GLU A 32 11.691 -3.970 -2.338 1.00 0.00 C ATOM 453 C GLU A 32 10.558 -3.111 -2.891 1.00 0.00 C ATOM 454 O GLU A 32 10.796 -2.113 -3.571 1.00 0.00 O ATOM 455 CB GLU A 32 12.981 -3.694 -3.114 1.00 0.00 C ATOM 456 CG GLU A 32 14.161 -4.530 -2.649 1.00 0.00 C ATOM 457 CD GLU A 32 15.490 -3.979 -3.128 1.00 0.00 C ATOM 458 OE1 GLU A 32 15.808 -4.154 -4.323 1.00 0.00 O ATOM 459 OE2 GLU A 32 16.213 -3.375 -2.308 1.00 0.00 O ATOM 0 H GLU A 32 11.390 -5.874 -1.512 1.00 0.00 H new ATOM 0 HA GLU A 32 11.843 -3.710 -1.291 1.00 0.00 H new ATOM 0 HB2 GLU A 32 12.806 -3.885 -4.173 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.234 -2.638 -3.018 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.162 -4.576 -1.560 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.043 -5.551 -3.011 1.00 0.00 H new ATOM 466 N ALA A 33 9.324 -3.507 -2.594 1.00 0.00 N ATOM 467 CA ALA A 33 8.154 -2.773 -3.060 1.00 0.00 C ATOM 468 C ALA A 33 7.205 -2.464 -1.907 1.00 0.00 C ATOM 469 O ALA A 33 7.270 -3.093 -0.850 1.00 0.00 O ATOM 470 CB ALA A 33 7.433 -3.562 -4.143 1.00 0.00 C ATOM 0 H ALA A 33 9.109 -4.331 -2.033 1.00 0.00 H new ATOM 0 HA ALA A 33 8.493 -1.826 -3.481 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.561 -3.002 -4.482 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.108 -3.727 -4.983 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.113 -4.523 -3.741 1.00 0.00 H new ATOM 476 N VAL A 34 6.323 -1.492 -2.116 1.00 0.00 N ATOM 477 CA VAL A 34 5.359 -1.100 -1.094 1.00 0.00 C ATOM 478 C VAL A 34 3.979 -1.676 -1.391 1.00 0.00 C ATOM 479 O VAL A 34 3.495 -1.609 -2.521 1.00 0.00 O ATOM 480 CB VAL A 34 5.251 0.432 -0.983 1.00 0.00 C ATOM 481 CG1 VAL A 34 4.358 0.821 0.186 1.00 0.00 C ATOM 482 CG2 VAL A 34 6.632 1.054 -0.839 1.00 0.00 C ATOM 0 H VAL A 34 6.256 -0.961 -2.984 1.00 0.00 H new ATOM 0 HA VAL A 34 5.721 -1.501 -0.147 1.00 0.00 H new ATOM 0 HB VAL A 34 4.799 0.814 -1.898 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.293 1.907 0.249 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.361 0.406 0.036 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.779 0.428 1.112 1.00 0.00 H new ATOM 0 HG21 VAL A 34 6.537 2.137 -0.762 1.00 0.00 H new ATOM 0 HG22 VAL A 34 7.113 0.667 0.059 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.236 0.804 -1.711 1.00 0.00 H new ATOM 492 N THR A 35 3.348 -2.243 -0.367 1.00 0.00 N ATOM 493 CA THR A 35 2.023 -2.832 -0.517 1.00 0.00 C ATOM 494 C THR A 35 1.166 -2.579 0.718 1.00 0.00 C ATOM 495 O THR A 35 1.677 -2.503 1.836 1.00 0.00 O ATOM 496 CB THR A 35 2.108 -4.349 -0.767 1.00 0.00 C ATOM 497 OG1 THR A 35 0.793 -4.892 -0.931 1.00 0.00 O ATOM 498 CG2 THR A 35 2.811 -5.050 0.386 1.00 0.00 C ATOM 0 H THR A 35 3.734 -2.307 0.575 1.00 0.00 H new ATOM 0 HA THR A 35 1.561 -2.354 -1.381 1.00 0.00 H new ATOM 0 HB THR A 35 2.685 -4.513 -1.677 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.855 -5.857 -1.091 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.859 -6.120 0.186 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.822 -4.655 0.490 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.257 -4.878 1.309 1.00 0.00 H new ATOM 506 N CYS A 36 -0.140 -2.449 0.510 1.00 0.00 N ATOM 507 CA CYS A 36 -1.069 -2.205 1.607 1.00 0.00 C ATOM 508 C CYS A 36 -2.176 -3.255 1.626 1.00 0.00 C ATOM 509 O CYS A 36 -2.925 -3.402 0.660 1.00 0.00 O ATOM 510 CB CYS A 36 -1.679 -0.807 1.485 1.00 0.00 C ATOM 511 SG CYS A 36 -0.488 0.484 1.001 1.00 0.00 S ATOM 0 H CYS A 36 -0.579 -2.509 -0.409 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.513 -2.271 2.542 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.485 -0.837 0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.127 -0.533 2.440 1.00 0.00 H new ATOM 516 N LYS A 37 -2.273 -3.984 2.732 1.00 0.00 N ATOM 517 CA LYS A 37 -3.289 -5.020 2.880 1.00 0.00 C ATOM 518 C LYS A 37 -4.683 -4.407 2.961 1.00 0.00 C ATOM 519 O LYS A 37 -5.042 -3.786 3.962 1.00 0.00 O ATOM 520 CB LYS A 37 -3.014 -5.858 4.131 1.00 0.00 C ATOM 521 CG LYS A 37 -3.575 -7.267 4.054 1.00 0.00 C ATOM 522 CD LYS A 37 -3.278 -8.055 5.319 1.00 0.00 C ATOM 523 CE LYS A 37 -1.950 -8.789 5.220 1.00 0.00 C ATOM 524 NZ LYS A 37 -1.395 -9.117 6.562 1.00 0.00 N ATOM 0 H LYS A 37 -1.660 -3.877 3.540 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.246 -5.665 2.002 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.937 -5.913 4.292 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.441 -5.353 4.998 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.653 -7.222 3.896 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -3.148 -7.783 3.194 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -3.258 -7.379 6.174 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.079 -8.772 5.498 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.085 -9.707 4.649 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.236 -8.175 4.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.490 -9.617 6.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.242 -8.239 7.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.065 -9.725 7.076 1.00 0.00 H new ATOM 538 N CYS A 38 -5.466 -4.587 1.902 1.00 0.00 N ATOM 539 CA CYS A 38 -6.822 -4.053 1.854 1.00 0.00 C ATOM 540 C CYS A 38 -7.819 -5.047 2.443 1.00 0.00 C ATOM 541 O CYS A 38 -7.888 -6.199 2.015 1.00 0.00 O ATOM 542 CB CYS A 38 -7.209 -3.719 0.412 1.00 0.00 C ATOM 543 SG CYS A 38 -5.885 -2.915 -0.546 1.00 0.00 S ATOM 0 H CYS A 38 -5.184 -5.099 1.066 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.849 -3.142 2.451 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.504 -4.637 -0.096 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.082 -3.067 0.423 1.00 0.00 H new ATOM 548 N GLN A 39 -8.589 -4.592 3.425 1.00 0.00 N ATOM 549 CA GLN A 39 -9.582 -5.441 4.073 1.00 0.00 C ATOM 550 C GLN A 39 -10.441 -6.160 3.038 1.00 0.00 C ATOM 551 O GLN A 39 -10.688 -5.637 1.952 1.00 0.00 O ATOM 552 CB GLN A 39 -10.470 -4.608 4.999 1.00 0.00 C ATOM 553 CG GLN A 39 -9.742 -4.077 6.224 1.00 0.00 C ATOM 554 CD GLN A 39 -9.750 -5.059 7.379 1.00 0.00 C ATOM 555 OE1 GLN A 39 -10.738 -5.757 7.609 1.00 0.00 O ATOM 556 NE2 GLN A 39 -8.644 -5.120 8.112 1.00 0.00 N ATOM 0 H GLN A 39 -8.545 -3.640 3.790 1.00 0.00 H new ATOM 0 HA GLN A 39 -9.054 -6.189 4.664 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -10.880 -3.768 4.438 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -11.314 -5.216 5.324 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.711 -3.845 5.957 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -10.207 -3.144 6.542 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -7.849 -4.523 7.886 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -8.590 -5.764 8.901 1.00 0.00 H new ATOM 565 N GLN A 40 -10.891 -7.362 3.383 1.00 0.00 N ATOM 566 CA GLN A 40 -11.721 -8.154 2.482 1.00 0.00 C ATOM 567 C GLN A 40 -12.719 -7.269 1.743 1.00 0.00 C ATOM 568 O GLN A 40 -13.091 -7.554 0.606 1.00 0.00 O ATOM 569 CB GLN A 40 -12.465 -9.240 3.262 1.00 0.00 C ATOM 570 CG GLN A 40 -11.544 -10.181 4.022 1.00 0.00 C ATOM 571 CD GLN A 40 -10.786 -11.121 3.106 1.00 0.00 C ATOM 572 OE1 GLN A 40 -11.013 -11.145 1.897 1.00 0.00 O ATOM 573 NE2 GLN A 40 -9.878 -11.903 3.680 1.00 0.00 N ATOM 0 H GLN A 40 -10.695 -7.809 4.279 1.00 0.00 H new ATOM 0 HA GLN A 40 -11.068 -8.626 1.748 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -13.149 -8.766 3.966 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -13.074 -9.821 2.569 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -10.833 -9.595 4.605 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -12.132 -10.765 4.730 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -9.722 -11.850 4.687 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -9.337 -12.556 3.114 1.00 0.00 H new ATOM 582 N GLU A 41 -13.149 -6.194 2.398 1.00 0.00 N ATOM 583 CA GLU A 41 -14.105 -5.269 1.802 1.00 0.00 C ATOM 584 C GLU A 41 -13.421 -4.361 0.784 1.00 0.00 C ATOM 585 O GLU A 41 -13.959 -4.102 -0.293 1.00 0.00 O ATOM 586 CB GLU A 41 -14.774 -4.423 2.887 1.00 0.00 C ATOM 587 CG GLU A 41 -15.425 -5.246 3.986 1.00 0.00 C ATOM 588 CD GLU A 41 -16.743 -5.858 3.553 1.00 0.00 C ATOM 589 OE1 GLU A 41 -17.647 -5.095 3.152 1.00 0.00 O ATOM 590 OE2 GLU A 41 -16.871 -7.098 3.616 1.00 0.00 O ATOM 0 H GLU A 41 -12.850 -5.943 3.340 1.00 0.00 H new ATOM 0 HA GLU A 41 -14.866 -5.855 1.287 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -14.029 -3.763 3.332 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -15.529 -3.787 2.426 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -14.744 -6.040 4.293 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -15.591 -4.614 4.858 1.00 0.00 H new ATOM 597 N TYR A 42 -12.232 -3.881 1.132 1.00 0.00 N ATOM 598 CA TYR A 42 -11.476 -3.000 0.250 1.00 0.00 C ATOM 599 C TYR A 42 -10.506 -3.798 -0.616 1.00 0.00 C ATOM 600 O TYR A 42 -10.166 -4.938 -0.299 1.00 0.00 O ATOM 601 CB TYR A 42 -10.708 -1.961 1.070 1.00 0.00 C ATOM 602 CG TYR A 42 -11.602 -0.961 1.769 1.00 0.00 C ATOM 603 CD1 TYR A 42 -12.114 0.137 1.089 1.00 0.00 C ATOM 604 CD2 TYR A 42 -11.934 -1.115 3.109 1.00 0.00 C ATOM 605 CE1 TYR A 42 -12.930 1.053 1.723 1.00 0.00 C ATOM 606 CE2 TYR A 42 -12.750 -0.204 3.752 1.00 0.00 C ATOM 607 CZ TYR A 42 -13.245 0.878 3.055 1.00 0.00 C ATOM 608 OH TYR A 42 -14.059 1.788 3.690 1.00 0.00 O ATOM 0 H TYR A 42 -11.771 -4.087 2.018 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.182 -2.488 -0.404 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.100 -2.475 1.814 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -10.022 -1.426 0.413 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -11.870 0.277 0.046 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -11.548 -1.961 3.658 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -13.319 1.901 1.180 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -12.999 -0.339 4.794 1.00 0.00 H new ATOM 0 HH TYR A 42 -14.184 1.519 4.624 1.00 0.00 H new ATOM 618 N PHE A 43 -10.064 -3.190 -1.712 1.00 0.00 N ATOM 619 CA PHE A 43 -9.134 -3.842 -2.626 1.00 0.00 C ATOM 620 C PHE A 43 -8.651 -2.869 -3.697 1.00 0.00 C ATOM 621 O PHE A 43 -9.318 -1.880 -3.999 1.00 0.00 O ATOM 622 CB PHE A 43 -9.797 -5.055 -3.283 1.00 0.00 C ATOM 623 CG PHE A 43 -11.100 -4.733 -3.956 1.00 0.00 C ATOM 624 CD1 PHE A 43 -12.259 -4.577 -3.213 1.00 0.00 C ATOM 625 CD2 PHE A 43 -11.167 -4.586 -5.333 1.00 0.00 C ATOM 626 CE1 PHE A 43 -13.460 -4.282 -3.831 1.00 0.00 C ATOM 627 CE2 PHE A 43 -12.364 -4.291 -5.955 1.00 0.00 C ATOM 628 CZ PHE A 43 -13.513 -4.138 -5.203 1.00 0.00 C ATOM 0 H PHE A 43 -10.335 -2.246 -1.989 1.00 0.00 H new ATOM 0 HA PHE A 43 -8.272 -4.176 -2.049 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -9.113 -5.480 -4.018 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -9.967 -5.821 -2.526 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -12.224 -4.687 -2.139 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -10.272 -4.704 -5.926 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -14.357 -4.164 -3.241 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -12.402 -4.180 -7.029 1.00 0.00 H new ATOM 0 HZ PHE A 43 -14.450 -3.906 -5.687 1.00 0.00 H new ATOM 638 N GLY A 44 -7.486 -3.157 -4.269 1.00 0.00 N ATOM 639 CA GLY A 44 -6.933 -2.299 -5.300 1.00 0.00 C ATOM 640 C GLY A 44 -5.841 -1.389 -4.773 1.00 0.00 C ATOM 641 O GLY A 44 -5.238 -1.670 -3.738 1.00 0.00 O ATOM 0 H GLY A 44 -6.915 -3.970 -4.036 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.531 -2.915 -6.104 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.730 -1.693 -5.730 1.00 0.00 H new ATOM 645 N GLU A 45 -5.586 -0.297 -5.487 1.00 0.00 N ATOM 646 CA GLU A 45 -4.557 0.655 -5.086 1.00 0.00 C ATOM 647 C GLU A 45 -5.002 1.454 -3.864 1.00 0.00 C ATOM 648 O GLU A 45 -6.184 1.760 -3.707 1.00 0.00 O ATOM 649 CB GLU A 45 -4.232 1.605 -6.240 1.00 0.00 C ATOM 650 CG GLU A 45 -2.798 2.108 -6.228 1.00 0.00 C ATOM 651 CD GLU A 45 -1.785 0.983 -6.310 1.00 0.00 C ATOM 652 OE1 GLU A 45 -1.872 0.173 -7.256 1.00 0.00 O ATOM 653 OE2 GLU A 45 -0.904 0.913 -5.427 1.00 0.00 O ATOM 0 H GLU A 45 -6.078 -0.050 -6.346 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.660 0.093 -4.825 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.421 1.094 -7.184 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.908 2.459 -6.198 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -2.648 2.788 -7.066 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -2.626 2.682 -5.317 1.00 0.00 H new ATOM 660 N ARG A 46 -4.047 1.787 -3.002 1.00 0.00 N ATOM 661 CA ARG A 46 -4.340 2.549 -1.794 1.00 0.00 C ATOM 662 C ARG A 46 -5.633 2.063 -1.145 1.00 0.00 C ATOM 663 O ARG A 46 -6.304 2.812 -0.436 1.00 0.00 O ATOM 664 CB ARG A 46 -4.449 4.040 -2.119 1.00 0.00 C ATOM 665 CG ARG A 46 -3.205 4.612 -2.779 1.00 0.00 C ATOM 666 CD ARG A 46 -3.544 5.789 -3.680 1.00 0.00 C ATOM 667 NE ARG A 46 -2.406 6.686 -3.860 1.00 0.00 N ATOM 668 CZ ARG A 46 -2.494 7.879 -4.437 1.00 0.00 C ATOM 669 NH1 ARG A 46 -3.662 8.316 -4.888 1.00 0.00 N ATOM 670 NH2 ARG A 46 -1.413 8.638 -4.564 1.00 0.00 N ATOM 0 H ARG A 46 -3.064 1.541 -3.118 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.521 2.397 -1.091 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.304 4.198 -2.776 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.648 4.590 -1.199 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -2.499 4.931 -2.012 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -2.712 3.835 -3.363 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.871 5.419 -4.652 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -4.379 6.344 -3.252 1.00 0.00 H new ATOM 0 HE ARG A 46 -1.493 6.379 -3.524 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -4.495 7.736 -4.792 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -3.727 9.233 -5.331 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -0.513 8.305 -4.218 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -1.482 9.554 -5.007 1.00 0.00 H new ATOM 684 N CYS A 47 -5.976 0.803 -1.394 1.00 0.00 N ATOM 685 CA CYS A 47 -7.188 0.216 -0.835 1.00 0.00 C ATOM 686 C CYS A 47 -8.317 1.242 -0.789 1.00 0.00 C ATOM 687 O CYS A 47 -9.120 1.254 0.143 1.00 0.00 O ATOM 688 CB CYS A 47 -6.917 -0.325 0.570 1.00 0.00 C ATOM 689 SG CYS A 47 -5.400 -1.324 0.702 1.00 0.00 S ATOM 0 H CYS A 47 -5.432 0.169 -1.979 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.495 -0.607 -1.480 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.849 0.513 1.264 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -7.767 -0.931 0.885 1.00 0.00 H new ATOM 694 N GLY A 48 -8.372 2.100 -1.802 1.00 0.00 N ATOM 695 CA GLY A 48 -9.406 3.117 -1.858 1.00 0.00 C ATOM 696 C GLY A 48 -10.591 2.693 -2.703 1.00 0.00 C ATOM 697 O GLY A 48 -11.121 3.485 -3.481 1.00 0.00 O ATOM 0 H GLY A 48 -7.719 2.109 -2.585 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -9.746 3.341 -0.847 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -8.985 4.037 -2.264 1.00 0.00 H new ATOM 701 N GLU A 49 -11.007 1.440 -2.549 1.00 0.00 N ATOM 702 CA GLU A 49 -12.136 0.912 -3.307 1.00 0.00 C ATOM 703 C GLU A 49 -12.773 -0.270 -2.581 1.00 0.00 C ATOM 704 O GLU A 49 -12.110 -1.266 -2.291 1.00 0.00 O ATOM 705 CB GLU A 49 -11.685 0.484 -4.705 1.00 0.00 C ATOM 706 CG GLU A 49 -11.280 1.646 -5.596 1.00 0.00 C ATOM 707 CD GLU A 49 -11.456 1.338 -7.071 1.00 0.00 C ATOM 708 OE1 GLU A 49 -10.707 0.484 -7.591 1.00 0.00 O ATOM 709 OE2 GLU A 49 -12.341 1.950 -7.704 1.00 0.00 O ATOM 0 H GLU A 49 -10.580 0.772 -1.907 1.00 0.00 H new ATOM 0 HA GLU A 49 -12.880 1.703 -3.400 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -10.843 -0.202 -4.612 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -12.493 -0.067 -5.186 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -11.875 2.522 -5.338 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -10.238 1.901 -5.403 1.00 0.00 H new ATOM 716 N LYS A 50 -14.064 -0.151 -2.290 1.00 0.00 N ATOM 717 CA LYS A 50 -14.793 -1.208 -1.599 1.00 0.00 C ATOM 718 C LYS A 50 -15.939 -1.731 -2.460 1.00 0.00 C ATOM 719 O LYS A 50 -16.960 -2.185 -1.943 1.00 0.00 O ATOM 720 CB LYS A 50 -15.338 -0.692 -0.266 1.00 0.00 C ATOM 721 CG LYS A 50 -16.505 0.269 -0.416 1.00 0.00 C ATOM 722 CD LYS A 50 -16.935 0.838 0.926 1.00 0.00 C ATOM 723 CE LYS A 50 -17.687 -0.193 1.753 1.00 0.00 C ATOM 724 NZ LYS A 50 -16.770 -0.989 2.615 1.00 0.00 N ATOM 0 H LYS A 50 -14.627 0.667 -2.522 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.101 -2.028 -1.409 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -15.653 -1.541 0.341 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -14.535 -0.193 0.276 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -16.224 1.083 -1.084 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -17.346 -0.247 -0.879 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -16.058 1.178 1.476 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -17.569 1.710 0.766 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -18.426 0.311 2.377 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -18.234 -0.863 1.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -16.919 -2.003 2.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -15.784 -0.740 2.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -16.966 -0.781 3.615 1.00 0.00 H new TER 738 LYS A 50