USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 479 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 NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 66 ZNZN :(H bumps) USER MOD NoAdj-H: A 28 HIS HE2 : A 28 HIS NE2 : A 66 ZNZN :(H bumps) USER MOD NoAdj-H: A 60 HIS HE2 : A 60 HIS NE2 : A 67 ZNZN :(H bumps) USER MOD NoAdj-H: A 65 HIS HE2 : A 65 HIS NE2 : A 67 ZNZN :(H bumps) USER MOD Single : A 4 LYS NZ :NH3+ 155:sc= -0.168 (180deg=-0.778) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0.972 K(o=0.97,f=-0.018) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.143 X(o=-0.14,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.547 X(o=-0.55,f=-0.26) USER MOD Single : A 37 MET CE :methyl 161:sc= -0.0385 (180deg=-0.238) USER MOD Single : A 43 ASN : amide:sc= -1.82 K(o=-1.8,f=-0.44) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.0298 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= -1.3 K(o=-1.3,f=-0.36) USER MOD Single : A 62 ASN : amide:sc= -3.29! C(o=-3.3!,f=-6!) USER MOD Single : A 64 GLN : amide:sc= -3.1 K(o=-3.1,f=-3.7) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -11.393 -12.099 -2.724 1.00 0.00 N ATOM 2 CA ASP A 2 -12.090 -10.928 -2.130 1.00 0.00 C ATOM 3 C ASP A 2 -11.211 -10.230 -1.100 1.00 0.00 C ATOM 4 O ASP A 2 -11.315 -10.495 0.097 1.00 0.00 O ATOM 5 CB ASP A 2 -13.386 -11.411 -1.476 1.00 0.00 C ATOM 6 CG ASP A 2 -14.312 -12.095 -2.462 1.00 0.00 C ATOM 7 OD1 ASP A 2 -14.750 -13.230 -2.176 1.00 0.00 O ATOM 8 OD2 ASP A 2 -14.600 -11.497 -3.520 1.00 0.00 O ATOM 0 HA ASP A 2 -12.312 -10.207 -2.917 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -13.146 -12.102 -0.668 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.901 -10.562 -1.027 1.00 0.00 H new ATOM 15 N LEU A 3 -10.343 -9.336 -1.568 1.00 0.00 N ATOM 16 CA LEU A 3 -9.456 -8.610 -0.670 1.00 0.00 C ATOM 17 C LEU A 3 -10.142 -7.368 -0.116 1.00 0.00 C ATOM 18 O LEU A 3 -10.837 -6.647 -0.830 1.00 0.00 O ATOM 19 CB LEU A 3 -8.149 -8.243 -1.366 1.00 0.00 C ATOM 20 CG LEU A 3 -6.885 -8.618 -0.586 1.00 0.00 C ATOM 21 CD1 LEU A 3 -6.719 -7.721 0.630 1.00 0.00 C ATOM 22 CD2 LEU A 3 -6.933 -10.080 -0.160 1.00 0.00 C ATOM 0 H LEU A 3 -10.237 -9.100 -2.555 1.00 0.00 H new ATOM 0 HA LEU A 3 -9.217 -9.267 0.166 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.120 -8.735 -2.338 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.140 -7.169 -1.552 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.026 -8.475 -1.242 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.815 -8.004 1.170 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.639 -6.683 0.308 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.583 -7.832 1.285 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.027 -10.328 0.393 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.803 -10.245 0.476 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.004 -10.714 -1.044 1.00 0.00 H new ATOM 34 N LYS A 4 -9.953 -7.155 1.174 1.00 0.00 N ATOM 35 CA LYS A 4 -10.557 -6.028 1.886 1.00 0.00 C ATOM 36 C LYS A 4 -9.526 -4.987 2.316 1.00 0.00 C ATOM 37 O LYS A 4 -8.700 -5.253 3.190 1.00 0.00 O ATOM 38 CB LYS A 4 -11.322 -6.533 3.111 1.00 0.00 C ATOM 39 CG LYS A 4 -10.479 -7.388 4.045 1.00 0.00 C ATOM 40 CD LYS A 4 -10.383 -6.773 5.433 1.00 0.00 C ATOM 41 CE LYS A 4 -11.627 -7.062 6.257 1.00 0.00 C ATOM 42 NZ LYS A 4 -11.860 -8.524 6.418 1.00 0.00 N ATOM 0 H LYS A 4 -9.377 -7.756 1.764 1.00 0.00 H new ATOM 0 HA LYS A 4 -11.242 -5.541 1.192 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.709 -5.678 3.665 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -12.182 -7.113 2.778 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -10.913 -8.385 4.117 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.479 -7.505 3.628 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -9.506 -7.166 5.947 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.245 -5.695 5.346 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -11.527 -6.600 7.239 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.494 -6.607 5.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.414 -8.694 7.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.383 -8.885 5.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.946 -9.015 6.490 1.00 0.00 H new ATOM 56 N CYS A 5 -9.586 -3.795 1.726 1.00 0.00 N ATOM 57 CA CYS A 5 -8.661 -2.726 2.094 1.00 0.00 C ATOM 58 C CYS A 5 -8.811 -2.407 3.580 1.00 0.00 C ATOM 59 O CYS A 5 -9.915 -2.146 4.058 1.00 0.00 O ATOM 60 CB CYS A 5 -8.929 -1.473 1.254 1.00 0.00 C ATOM 61 SG CYS A 5 -7.573 -0.276 1.254 1.00 0.00 S ATOM 0 H CYS A 5 -10.257 -3.547 0.999 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.641 -3.058 1.900 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -9.132 -1.775 0.227 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.829 -0.985 1.627 1.00 0.00 H new ATOM 66 N LYS A 6 -7.702 -2.454 4.313 1.00 0.00 N ATOM 67 CA LYS A 6 -7.727 -2.195 5.750 1.00 0.00 C ATOM 68 C LYS A 6 -7.521 -0.719 6.077 1.00 0.00 C ATOM 69 O LYS A 6 -7.193 -0.373 7.212 1.00 0.00 O ATOM 70 CB LYS A 6 -6.661 -3.033 6.458 1.00 0.00 C ATOM 71 CG LYS A 6 -7.100 -3.553 7.816 1.00 0.00 C ATOM 72 CD LYS A 6 -8.023 -4.754 7.681 1.00 0.00 C ATOM 73 CE LYS A 6 -9.479 -4.365 7.882 1.00 0.00 C ATOM 74 NZ LYS A 6 -9.957 -4.688 9.255 1.00 0.00 N ATOM 0 H LYS A 6 -6.778 -2.668 3.938 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.717 -2.477 6.108 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.394 -3.878 5.823 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.761 -2.431 6.582 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.223 -3.830 8.401 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.610 -2.760 8.363 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.898 -5.201 6.695 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.744 -5.512 8.412 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.598 -3.297 7.698 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.098 -4.885 7.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.954 -4.407 9.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.868 -5.711 9.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.384 -4.172 9.953 1.00 0.00 H new ATOM 88 N TRP A 7 -7.722 0.153 5.095 1.00 0.00 N ATOM 89 CA TRP A 7 -7.560 1.583 5.323 1.00 0.00 C ATOM 90 C TRP A 7 -8.831 2.167 5.934 1.00 0.00 C ATOM 91 O TRP A 7 -9.937 1.907 5.458 1.00 0.00 O ATOM 92 CB TRP A 7 -7.208 2.300 4.019 1.00 0.00 C ATOM 93 CG TRP A 7 -5.779 2.105 3.614 1.00 0.00 C ATOM 94 CD1 TRP A 7 -5.108 0.919 3.541 1.00 0.00 C ATOM 95 CD2 TRP A 7 -4.842 3.121 3.236 1.00 0.00 C ATOM 96 NE1 TRP A 7 -3.812 1.135 3.142 1.00 0.00 N ATOM 97 CE2 TRP A 7 -3.624 2.477 2.948 1.00 0.00 C ATOM 98 CE3 TRP A 7 -4.913 4.511 3.112 1.00 0.00 C ATOM 99 CZ2 TRP A 7 -2.488 3.175 2.545 1.00 0.00 C ATOM 100 CZ3 TRP A 7 -3.785 5.203 2.712 1.00 0.00 C ATOM 101 CH2 TRP A 7 -2.587 4.535 2.433 1.00 0.00 C ATOM 0 H TRP A 7 -7.994 -0.101 4.145 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.739 1.733 6.024 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -7.859 1.937 3.223 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -7.406 3.366 4.131 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.534 -0.048 3.764 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.104 0.412 3.011 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.833 5.035 3.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.563 2.661 2.329 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -3.829 6.278 2.613 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.723 5.105 2.123 1.00 0.00 H new ATOM 112 N LYS A 8 -8.667 2.940 7.002 1.00 0.00 N ATOM 113 CA LYS A 8 -9.800 3.544 7.695 1.00 0.00 C ATOM 114 C LYS A 8 -10.487 4.605 6.840 1.00 0.00 C ATOM 115 O LYS A 8 -11.714 4.692 6.813 1.00 0.00 O ATOM 116 CB LYS A 8 -9.341 4.158 9.020 1.00 0.00 C ATOM 117 CG LYS A 8 -9.964 3.501 10.240 1.00 0.00 C ATOM 118 CD LYS A 8 -9.874 4.399 11.464 1.00 0.00 C ATOM 119 CE LYS A 8 -11.177 5.144 11.708 1.00 0.00 C ATOM 120 NZ LYS A 8 -11.642 5.002 13.115 1.00 0.00 N ATOM 0 H LYS A 8 -7.758 3.164 7.408 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.525 2.754 7.891 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.256 4.082 9.090 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.587 5.220 9.024 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.009 3.267 10.035 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.460 2.556 10.443 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.628 3.798 12.340 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.064 5.116 11.331 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.040 6.200 11.476 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.944 4.765 11.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -12.533 5.524 13.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.797 3.996 13.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.922 5.386 13.759 1.00 0.00 H new ATOM 134 N GLU A 9 -9.692 5.418 6.153 1.00 0.00 N ATOM 135 CA GLU A 9 -10.235 6.479 5.312 1.00 0.00 C ATOM 136 C GLU A 9 -10.596 5.971 3.916 1.00 0.00 C ATOM 137 O GLU A 9 -10.934 6.761 3.035 1.00 0.00 O ATOM 138 CB GLU A 9 -9.230 7.627 5.198 1.00 0.00 C ATOM 139 CG GLU A 9 -7.904 7.215 4.580 1.00 0.00 C ATOM 140 CD GLU A 9 -6.996 8.399 4.309 1.00 0.00 C ATOM 141 OE1 GLU A 9 -6.048 8.611 5.094 1.00 0.00 O ATOM 142 OE2 GLU A 9 -7.232 9.113 3.312 1.00 0.00 O ATOM 0 H GLU A 9 -8.673 5.363 6.161 1.00 0.00 H new ATOM 0 HA GLU A 9 -11.149 6.836 5.786 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.669 8.425 4.598 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.047 8.038 6.191 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -7.397 6.518 5.247 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.091 6.684 3.647 1.00 0.00 H new ATOM 149 N CYS A 10 -10.523 4.657 3.710 1.00 0.00 N ATOM 150 CA CYS A 10 -10.843 4.081 2.408 1.00 0.00 C ATOM 151 C CYS A 10 -12.156 3.296 2.445 1.00 0.00 C ATOM 152 O CYS A 10 -12.304 2.359 3.230 1.00 0.00 O ATOM 153 CB CYS A 10 -9.713 3.161 1.956 1.00 0.00 C ATOM 154 SG CYS A 10 -9.918 2.510 0.285 1.00 0.00 S ATOM 0 H CYS A 10 -10.248 3.979 4.420 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.959 4.903 1.701 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.771 3.707 2.009 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.637 2.326 2.653 1.00 0.00 H new ATOM 159 N PRO A 11 -13.131 3.668 1.593 1.00 0.00 N ATOM 160 CA PRO A 11 -14.427 3.013 1.520 1.00 0.00 C ATOM 161 C PRO A 11 -14.531 2.044 0.341 1.00 0.00 C ATOM 162 O PRO A 11 -15.630 1.728 -0.114 1.00 0.00 O ATOM 163 CB PRO A 11 -15.342 4.208 1.292 1.00 0.00 C ATOM 164 CG PRO A 11 -14.536 5.139 0.433 1.00 0.00 C ATOM 165 CD PRO A 11 -13.075 4.780 0.633 1.00 0.00 C ATOM 0 HA PRO A 11 -14.651 2.406 2.397 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -16.267 3.911 0.797 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -15.622 4.679 2.234 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -14.818 5.037 -0.615 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -14.719 6.176 0.713 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.602 4.481 -0.302 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -12.503 5.622 1.024 1.00 0.00 H new ATOM 173 N GLU A 12 -13.386 1.592 -0.165 1.00 0.00 N ATOM 174 CA GLU A 12 -13.366 0.680 -1.307 1.00 0.00 C ATOM 175 C GLU A 12 -12.861 -0.707 -0.920 1.00 0.00 C ATOM 176 O GLU A 12 -11.956 -0.847 -0.096 1.00 0.00 O ATOM 177 CB GLU A 12 -12.492 1.254 -2.424 1.00 0.00 C ATOM 178 CG GLU A 12 -13.254 2.139 -3.397 1.00 0.00 C ATOM 179 CD GLU A 12 -12.459 3.357 -3.823 1.00 0.00 C ATOM 180 OE1 GLU A 12 -11.421 3.184 -4.495 1.00 0.00 O ATOM 181 OE2 GLU A 12 -12.874 4.485 -3.484 1.00 0.00 O ATOM 0 H GLU A 12 -12.464 1.840 0.195 1.00 0.00 H new ATOM 0 HA GLU A 12 -14.392 0.576 -1.659 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -11.681 1.831 -1.980 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -12.034 0.432 -2.975 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -13.521 1.557 -4.279 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -14.187 2.462 -2.934 1.00 0.00 H new ATOM 188 N SER A 13 -13.453 -1.729 -1.533 1.00 0.00 N ATOM 189 CA SER A 13 -13.072 -3.114 -1.274 1.00 0.00 C ATOM 190 C SER A 13 -12.520 -3.764 -2.541 1.00 0.00 C ATOM 191 O SER A 13 -12.712 -3.254 -3.645 1.00 0.00 O ATOM 192 CB SER A 13 -14.274 -3.909 -0.760 1.00 0.00 C ATOM 193 OG SER A 13 -15.366 -3.823 -1.659 1.00 0.00 O ATOM 0 H SER A 13 -14.203 -1.622 -2.216 1.00 0.00 H new ATOM 0 HA SER A 13 -12.293 -3.118 -0.511 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.992 -4.953 -0.625 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.573 -3.530 0.217 1.00 0.00 H new ATOM 0 HG SER A 13 -16.120 -4.341 -1.308 1.00 0.00 H new ATOM 199 N ALA A 14 -11.830 -4.889 -2.376 1.00 0.00 N ATOM 200 CA ALA A 14 -11.246 -5.603 -3.508 1.00 0.00 C ATOM 201 C ALA A 14 -11.963 -6.928 -3.757 1.00 0.00 C ATOM 202 O ALA A 14 -12.581 -7.491 -2.853 1.00 0.00 O ATOM 203 CB ALA A 14 -9.761 -5.837 -3.272 1.00 0.00 C ATOM 0 H ALA A 14 -11.661 -5.326 -1.470 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.369 -4.985 -4.398 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.337 -6.370 -4.123 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.256 -4.878 -3.156 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.625 -6.430 -2.368 1.00 0.00 H new ATOM 209 N SER A 15 -11.879 -7.418 -4.992 1.00 0.00 N ATOM 210 CA SER A 15 -12.523 -8.674 -5.365 1.00 0.00 C ATOM 211 C SER A 15 -11.567 -9.855 -5.215 1.00 0.00 C ATOM 212 O SER A 15 -11.994 -10.981 -4.961 1.00 0.00 O ATOM 213 CB SER A 15 -13.033 -8.598 -6.806 1.00 0.00 C ATOM 214 OG SER A 15 -14.310 -7.988 -6.864 1.00 0.00 O ATOM 0 H SER A 15 -11.371 -6.964 -5.751 1.00 0.00 H new ATOM 0 HA SER A 15 -13.365 -8.831 -4.691 1.00 0.00 H new ATOM 0 HB2 SER A 15 -12.328 -8.032 -7.415 1.00 0.00 H new ATOM 0 HB3 SER A 15 -13.086 -9.601 -7.229 1.00 0.00 H new ATOM 0 HG SER A 15 -14.612 -7.950 -7.795 1.00 0.00 H new ATOM 220 N SER A 16 -10.274 -9.594 -5.375 1.00 0.00 N ATOM 221 CA SER A 16 -9.261 -10.638 -5.255 1.00 0.00 C ATOM 222 C SER A 16 -8.014 -10.105 -4.556 1.00 0.00 C ATOM 223 O SER A 16 -7.797 -8.895 -4.495 1.00 0.00 O ATOM 224 CB SER A 16 -8.893 -11.180 -6.637 1.00 0.00 C ATOM 225 OG SER A 16 -8.396 -12.505 -6.551 1.00 0.00 O ATOM 0 H SER A 16 -9.902 -8.668 -5.588 1.00 0.00 H new ATOM 0 HA SER A 16 -9.676 -11.447 -4.654 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.770 -11.159 -7.284 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.142 -10.536 -7.095 1.00 0.00 H new ATOM 0 HG SER A 16 -8.170 -12.828 -7.448 1.00 0.00 H new ATOM 231 N LEU A 17 -7.189 -11.013 -4.037 1.00 0.00 N ATOM 232 CA LEU A 17 -5.959 -10.621 -3.351 1.00 0.00 C ATOM 233 C LEU A 17 -5.156 -9.656 -4.214 1.00 0.00 C ATOM 234 O LEU A 17 -4.478 -8.763 -3.707 1.00 0.00 O ATOM 235 CB LEU A 17 -5.117 -11.858 -3.020 1.00 0.00 C ATOM 236 CG LEU A 17 -3.711 -11.569 -2.487 1.00 0.00 C ATOM 237 CD1 LEU A 17 -3.774 -11.077 -1.050 1.00 0.00 C ATOM 238 CD2 LEU A 17 -2.838 -12.810 -2.590 1.00 0.00 C ATOM 0 H LEU A 17 -7.349 -12.020 -4.078 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.226 -10.120 -2.421 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.652 -12.454 -2.281 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.029 -12.468 -3.919 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.266 -10.783 -3.098 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.765 -10.877 -0.689 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.364 -10.161 -1.004 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.239 -11.839 -0.424 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.842 -12.587 -2.207 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.280 -13.616 -2.004 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.765 -13.118 -3.633 1.00 0.00 H new ATOM 250 N PHE A 18 -5.255 -9.841 -5.521 1.00 0.00 N ATOM 251 CA PHE A 18 -4.560 -8.993 -6.475 1.00 0.00 C ATOM 252 C PHE A 18 -5.169 -7.595 -6.502 1.00 0.00 C ATOM 253 O PHE A 18 -4.467 -6.608 -6.724 1.00 0.00 O ATOM 254 CB PHE A 18 -4.609 -9.614 -7.873 1.00 0.00 C ATOM 255 CG PHE A 18 -3.514 -10.611 -8.124 1.00 0.00 C ATOM 256 CD1 PHE A 18 -2.196 -10.301 -7.828 1.00 0.00 C ATOM 257 CD2 PHE A 18 -3.802 -11.857 -8.656 1.00 0.00 C ATOM 258 CE1 PHE A 18 -1.186 -11.216 -8.057 1.00 0.00 C ATOM 259 CE2 PHE A 18 -2.796 -12.777 -8.887 1.00 0.00 C ATOM 260 CZ PHE A 18 -1.487 -12.455 -8.587 1.00 0.00 C ATOM 0 H PHE A 18 -5.816 -10.578 -5.948 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.520 -8.910 -6.161 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.573 -10.103 -8.011 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.544 -8.820 -8.617 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.955 -9.333 -7.414 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.824 -12.113 -8.893 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.163 -10.962 -7.822 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.033 -13.746 -9.301 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.699 -13.172 -8.767 1.00 0.00 H new ATOM 270 N ASP A 19 -6.484 -7.517 -6.306 1.00 0.00 N ATOM 271 CA ASP A 19 -7.180 -6.236 -6.343 1.00 0.00 C ATOM 272 C ASP A 19 -6.634 -5.258 -5.303 1.00 0.00 C ATOM 273 O ASP A 19 -6.397 -4.095 -5.625 1.00 0.00 O ATOM 274 CB ASP A 19 -8.680 -6.439 -6.128 1.00 0.00 C ATOM 275 CG ASP A 19 -9.356 -7.060 -7.334 1.00 0.00 C ATOM 276 OD1 ASP A 19 -9.027 -8.218 -7.668 1.00 0.00 O ATOM 277 OD2 ASP A 19 -10.214 -6.389 -7.945 1.00 0.00 O ATOM 0 H ASP A 19 -7.084 -8.321 -6.121 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.009 -5.804 -7.329 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.837 -7.077 -5.258 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.146 -5.479 -5.907 1.00 0.00 H new ATOM 282 N LEU A 20 -6.418 -5.712 -4.065 1.00 0.00 N ATOM 283 CA LEU A 20 -5.886 -4.821 -3.042 1.00 0.00 C ATOM 284 C LEU A 20 -4.509 -4.300 -3.440 1.00 0.00 C ATOM 285 O LEU A 20 -4.224 -3.114 -3.303 1.00 0.00 O ATOM 286 CB LEU A 20 -5.795 -5.525 -1.691 1.00 0.00 C ATOM 287 CG LEU A 20 -5.906 -4.593 -0.484 1.00 0.00 C ATOM 288 CD1 LEU A 20 -7.351 -4.492 -0.018 1.00 0.00 C ATOM 289 CD2 LEU A 20 -5.003 -5.067 0.646 1.00 0.00 C ATOM 0 H LEU A 20 -6.599 -6.667 -3.756 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.573 -3.980 -2.953 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.586 -6.273 -1.631 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.846 -6.059 -1.636 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.576 -3.599 -0.786 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -7.410 -3.825 0.842 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.967 -4.098 -0.826 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.712 -5.481 0.265 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.097 -4.390 1.495 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.296 -6.072 0.949 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.968 -5.079 0.304 1.00 0.00 H new ATOM 301 N GLN A 21 -3.659 -5.196 -3.930 1.00 0.00 N ATOM 302 CA GLN A 21 -2.308 -4.825 -4.342 1.00 0.00 C ATOM 303 C GLN A 21 -2.339 -3.737 -5.411 1.00 0.00 C ATOM 304 O GLN A 21 -1.631 -2.736 -5.311 1.00 0.00 O ATOM 305 CB GLN A 21 -1.566 -6.051 -4.876 1.00 0.00 C ATOM 306 CG GLN A 21 -0.063 -5.994 -4.667 1.00 0.00 C ATOM 307 CD GLN A 21 0.593 -7.356 -4.785 1.00 0.00 C ATOM 308 OE1 GLN A 21 0.604 -7.962 -5.857 1.00 0.00 O ATOM 309 NE2 GLN A 21 1.144 -7.845 -3.680 1.00 0.00 N ATOM 0 H GLN A 21 -3.880 -6.184 -4.052 1.00 0.00 H new ATOM 0 HA GLN A 21 -1.785 -4.435 -3.469 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.958 -6.943 -4.388 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.772 -6.154 -5.941 1.00 0.00 H new ATOM 0 HG2 GLN A 21 0.377 -5.318 -5.400 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.148 -5.577 -3.682 1.00 0.00 H new ATOM 0 HE21 GLN A 21 1.111 -7.308 -2.813 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.600 -8.757 -3.698 1.00 0.00 H new ATOM 318 N ARG A 22 -3.163 -3.941 -6.430 1.00 0.00 N ATOM 319 CA ARG A 22 -3.286 -2.978 -7.516 1.00 0.00 C ATOM 320 C ARG A 22 -4.027 -1.730 -7.051 1.00 0.00 C ATOM 321 O ARG A 22 -3.709 -0.615 -7.464 1.00 0.00 O ATOM 322 CB ARG A 22 -4.020 -3.609 -8.700 1.00 0.00 C ATOM 323 CG ARG A 22 -3.823 -2.863 -10.009 1.00 0.00 C ATOM 324 CD ARG A 22 -4.928 -3.180 -11.003 1.00 0.00 C ATOM 325 NE ARG A 22 -6.138 -2.399 -10.746 1.00 0.00 N ATOM 326 CZ ARG A 22 -7.165 -2.830 -10.016 1.00 0.00 C ATOM 327 NH1 ARG A 22 -7.142 -4.037 -9.462 1.00 0.00 N ATOM 328 NH2 ARG A 22 -8.222 -2.050 -9.837 1.00 0.00 N ATOM 0 H ARG A 22 -3.756 -4.765 -6.527 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.283 -2.688 -7.830 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.677 -4.636 -8.823 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -5.085 -3.653 -8.474 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.801 -1.790 -9.818 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.858 -3.130 -10.439 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.575 -2.978 -12.014 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.165 -4.243 -10.954 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.199 -1.465 -11.152 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.332 -4.643 -9.594 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.934 -4.358 -8.905 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.248 -1.121 -10.258 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.009 -2.379 -9.278 1.00 0.00 H new ATOM 342 N HIS A 23 -5.021 -1.929 -6.194 1.00 0.00 N ATOM 343 CA HIS A 23 -5.817 -0.825 -5.673 1.00 0.00 C ATOM 344 C HIS A 23 -4.994 0.052 -4.730 1.00 0.00 C ATOM 345 O HIS A 23 -5.014 1.276 -4.833 1.00 0.00 O ATOM 346 CB HIS A 23 -7.056 -1.374 -4.951 1.00 0.00 C ATOM 347 CG HIS A 23 -7.619 -0.462 -3.903 1.00 0.00 C ATOM 348 ND1 HIS A 23 -8.740 0.317 -4.103 1.00 0.00 N ATOM 349 CD2 HIS A 23 -7.212 -0.215 -2.637 1.00 0.00 C ATOM 350 CE1 HIS A 23 -8.996 1.004 -3.004 1.00 0.00 C ATOM 351 NE2 HIS A 23 -8.084 0.698 -2.100 1.00 0.00 N ATOM 0 H HIS A 23 -5.295 -2.847 -5.844 1.00 0.00 H new ATOM 0 HA HIS A 23 -6.136 -0.204 -6.510 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.830 -1.579 -5.690 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -6.798 -2.326 -4.486 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -9.285 0.356 -4.964 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.359 -0.655 -2.141 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.812 1.698 -2.868 1.00 0.00 H new ATOM 359 N LEU A 24 -4.283 -0.579 -3.805 1.00 0.00 N ATOM 360 CA LEU A 24 -3.472 0.150 -2.836 1.00 0.00 C ATOM 361 C LEU A 24 -2.270 0.821 -3.487 1.00 0.00 C ATOM 362 O LEU A 24 -1.946 1.968 -3.182 1.00 0.00 O ATOM 363 CB LEU A 24 -2.998 -0.792 -1.725 1.00 0.00 C ATOM 364 CG LEU A 24 -3.653 -0.564 -0.363 1.00 0.00 C ATOM 365 CD1 LEU A 24 -3.989 -1.891 0.301 1.00 0.00 C ATOM 366 CD2 LEU A 24 -2.744 0.273 0.529 1.00 0.00 C ATOM 0 H LEU A 24 -4.251 -1.594 -3.704 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.102 0.932 -2.411 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.187 -1.820 -2.035 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.919 -0.686 -1.615 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.584 -0.017 -0.514 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.454 -1.706 1.269 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.678 -2.450 -0.332 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.076 -2.469 0.442 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.224 0.427 1.495 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.797 -0.247 0.673 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.560 1.238 0.057 1.00 0.00 H new ATOM 378 N LEU A 25 -1.597 0.095 -4.362 1.00 0.00 N ATOM 379 CA LEU A 25 -0.413 0.615 -5.029 1.00 0.00 C ATOM 380 C LEU A 25 -0.748 1.778 -5.962 1.00 0.00 C ATOM 381 O LEU A 25 -0.061 2.797 -5.965 1.00 0.00 O ATOM 382 CB LEU A 25 0.234 -0.518 -5.827 1.00 0.00 C ATOM 383 CG LEU A 25 1.698 -0.328 -6.226 1.00 0.00 C ATOM 384 CD1 LEU A 25 2.030 -1.266 -7.369 1.00 0.00 C ATOM 385 CD2 LEU A 25 1.987 1.113 -6.622 1.00 0.00 C ATOM 0 H LEU A 25 -1.849 -0.857 -4.628 1.00 0.00 H new ATOM 0 HA LEU A 25 0.273 0.994 -4.271 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.157 -1.434 -5.241 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.349 -0.671 -6.735 1.00 0.00 H new ATOM 0 HG LEU A 25 2.325 -0.561 -5.365 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.073 -1.134 -7.657 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.869 -2.297 -7.053 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.388 -1.043 -8.221 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.037 1.211 -6.899 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.360 1.390 -7.470 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.771 1.772 -5.781 1.00 0.00 H new ATOM 397 N LYS A 26 -1.791 1.619 -6.761 1.00 0.00 N ATOM 398 CA LYS A 26 -2.188 2.661 -7.702 1.00 0.00 C ATOM 399 C LYS A 26 -2.978 3.788 -7.042 1.00 0.00 C ATOM 400 O LYS A 26 -2.805 4.961 -7.375 1.00 0.00 O ATOM 401 CB LYS A 26 -3.030 2.054 -8.820 1.00 0.00 C ATOM 402 CG LYS A 26 -2.428 0.796 -9.420 1.00 0.00 C ATOM 403 CD LYS A 26 -1.360 1.125 -10.452 1.00 0.00 C ATOM 404 CE LYS A 26 -0.205 0.138 -10.393 1.00 0.00 C ATOM 405 NZ LYS A 26 -0.541 -1.150 -11.060 1.00 0.00 N ATOM 0 H LYS A 26 -2.377 0.784 -6.779 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.269 3.092 -8.099 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.022 1.823 -8.432 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.161 2.795 -9.608 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.994 0.186 -8.628 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.214 0.202 -9.886 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.800 1.112 -11.449 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.986 2.135 -10.281 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.672 0.576 -10.870 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.059 -0.050 -9.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.272 -1.795 -10.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.362 -1.581 -10.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.768 -0.974 -12.060 1.00 0.00 H new ATOM 419 N ASP A 27 -3.886 3.414 -6.153 1.00 0.00 N ATOM 420 CA ASP A 27 -4.762 4.382 -5.492 1.00 0.00 C ATOM 421 C ASP A 27 -4.148 5.061 -4.266 1.00 0.00 C ATOM 422 O ASP A 27 -4.298 6.270 -4.088 1.00 0.00 O ATOM 423 CB ASP A 27 -6.070 3.702 -5.094 1.00 0.00 C ATOM 424 CG ASP A 27 -7.203 4.691 -4.901 1.00 0.00 C ATOM 425 OD1 ASP A 27 -8.008 4.498 -3.966 1.00 0.00 O ATOM 426 OD2 ASP A 27 -7.285 5.660 -5.686 1.00 0.00 O ATOM 0 H ASP A 27 -4.039 2.446 -5.869 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.933 5.174 -6.221 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.349 2.980 -5.862 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.919 3.143 -4.171 1.00 0.00 H new ATOM 431 N HIS A 28 -3.511 4.288 -3.396 1.00 0.00 N ATOM 432 CA HIS A 28 -2.949 4.849 -2.165 1.00 0.00 C ATOM 433 C HIS A 28 -1.508 5.333 -2.321 1.00 0.00 C ATOM 434 O HIS A 28 -0.886 5.745 -1.342 1.00 0.00 O ATOM 435 CB HIS A 28 -3.045 3.837 -1.021 1.00 0.00 C ATOM 436 CG HIS A 28 -4.452 3.555 -0.588 1.00 0.00 C ATOM 437 ND1 HIS A 28 -5.194 4.425 0.184 1.00 0.00 N ATOM 438 CD2 HIS A 28 -5.252 2.489 -0.820 1.00 0.00 C ATOM 439 CE1 HIS A 28 -6.388 3.901 0.408 1.00 0.00 C ATOM 440 NE2 HIS A 28 -6.446 2.727 -0.193 1.00 0.00 N ATOM 0 H HIS A 28 -3.369 3.285 -3.513 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.549 5.728 -1.930 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.575 2.904 -1.332 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.479 4.210 -0.168 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -4.873 5.330 0.528 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -4.996 1.611 -1.394 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -7.180 4.356 0.984 1.00 0.00 H new ATOM 448 N VAL A 29 -0.976 5.306 -3.538 1.00 0.00 N ATOM 449 CA VAL A 29 0.388 5.771 -3.765 1.00 0.00 C ATOM 450 C VAL A 29 0.473 6.643 -5.006 1.00 0.00 C ATOM 451 O VAL A 29 0.619 6.153 -6.126 1.00 0.00 O ATOM 452 CB VAL A 29 1.386 4.605 -3.870 1.00 0.00 C ATOM 453 CG1 VAL A 29 2.759 5.094 -4.314 1.00 0.00 C ATOM 454 CG2 VAL A 29 1.478 3.896 -2.533 1.00 0.00 C ATOM 0 H VAL A 29 -1.460 4.972 -4.372 1.00 0.00 H new ATOM 0 HA VAL A 29 0.662 6.370 -2.896 1.00 0.00 H new ATOM 0 HB VAL A 29 1.027 3.905 -4.624 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.443 4.248 -4.379 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.677 5.571 -5.291 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.140 5.814 -3.590 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.185 3.070 -2.607 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.819 4.598 -1.772 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.497 3.510 -2.258 1.00 0.00 H new ATOM 464 N SER A 30 0.380 7.943 -4.783 1.00 0.00 N ATOM 465 CA SER A 30 0.445 8.921 -5.852 1.00 0.00 C ATOM 466 C SER A 30 1.870 9.056 -6.382 1.00 0.00 C ATOM 467 O SER A 30 2.081 9.399 -7.545 1.00 0.00 O ATOM 468 CB SER A 30 -0.054 10.262 -5.331 1.00 0.00 C ATOM 469 OG SER A 30 -0.124 11.227 -6.367 1.00 0.00 O ATOM 0 H SER A 30 0.257 8.349 -3.855 1.00 0.00 H new ATOM 0 HA SER A 30 -0.187 8.589 -6.676 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.039 10.136 -4.883 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.611 10.618 -4.544 1.00 0.00 H new ATOM 0 HG SER A 30 -0.449 12.076 -6.002 1.00 0.00 H new ATOM 475 N GLN A 31 2.845 8.784 -5.517 1.00 0.00 N ATOM 476 CA GLN A 31 4.250 8.874 -5.895 1.00 0.00 C ATOM 477 C GLN A 31 4.616 10.302 -6.290 1.00 0.00 C ATOM 478 O GLN A 31 4.488 10.689 -7.452 1.00 0.00 O ATOM 479 CB GLN A 31 4.553 7.908 -7.045 1.00 0.00 C ATOM 480 CG GLN A 31 5.973 8.014 -7.579 1.00 0.00 C ATOM 481 CD GLN A 31 6.995 7.398 -6.643 1.00 0.00 C ATOM 482 OE1 GLN A 31 7.452 6.275 -6.857 1.00 0.00 O ATOM 483 NE2 GLN A 31 7.360 8.133 -5.599 1.00 0.00 N ATOM 0 H GLN A 31 2.686 8.500 -4.550 1.00 0.00 H new ATOM 0 HA GLN A 31 4.855 8.594 -5.033 1.00 0.00 H new ATOM 0 HB2 GLN A 31 4.378 6.887 -6.705 1.00 0.00 H new ATOM 0 HB3 GLN A 31 3.854 8.097 -7.859 1.00 0.00 H new ATOM 0 HG2 GLN A 31 6.030 7.520 -8.549 1.00 0.00 H new ATOM 0 HG3 GLN A 31 6.219 9.063 -7.740 1.00 0.00 H new ATOM 0 HE21 GLN A 31 6.955 9.059 -5.461 1.00 0.00 H new ATOM 0 HE22 GLN A 31 8.045 7.772 -4.935 1.00 0.00 H new ATOM 492 N ASP A 32 5.073 11.080 -5.314 1.00 0.00 N ATOM 493 CA ASP A 32 5.459 12.467 -5.554 1.00 0.00 C ATOM 494 C ASP A 32 6.790 12.542 -6.296 1.00 0.00 C ATOM 495 O ASP A 32 6.984 13.402 -7.156 1.00 0.00 O ATOM 496 CB ASP A 32 5.556 13.226 -4.228 1.00 0.00 C ATOM 497 CG ASP A 32 4.763 14.518 -4.242 1.00 0.00 C ATOM 498 OD1 ASP A 32 3.555 14.470 -4.556 1.00 0.00 O ATOM 499 OD2 ASP A 32 5.350 15.578 -3.939 1.00 0.00 O ATOM 0 H ASP A 32 5.185 10.773 -4.348 1.00 0.00 H new ATOM 0 HA ASP A 32 4.692 12.930 -6.175 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.194 12.589 -3.421 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.602 13.447 -4.015 1.00 0.00 H new ATOM 504 N PHE A 33 7.703 11.636 -5.959 1.00 0.00 N ATOM 505 CA PHE A 33 9.016 11.600 -6.593 1.00 0.00 C ATOM 506 C PHE A 33 9.814 12.859 -6.268 1.00 0.00 C ATOM 507 O PHE A 33 10.553 13.371 -7.109 1.00 0.00 O ATOM 508 CB PHE A 33 8.869 11.449 -8.110 1.00 0.00 C ATOM 509 CG PHE A 33 9.651 10.300 -8.677 1.00 0.00 C ATOM 510 CD1 PHE A 33 11.003 10.432 -8.949 1.00 0.00 C ATOM 511 CD2 PHE A 33 9.034 9.087 -8.940 1.00 0.00 C ATOM 512 CE1 PHE A 33 11.726 9.376 -9.472 1.00 0.00 C ATOM 513 CE2 PHE A 33 9.751 8.028 -9.462 1.00 0.00 C ATOM 514 CZ PHE A 33 11.098 8.172 -9.729 1.00 0.00 C ATOM 0 H PHE A 33 7.557 10.917 -5.250 1.00 0.00 H new ATOM 0 HA PHE A 33 9.558 10.740 -6.200 1.00 0.00 H new ATOM 0 HB2 PHE A 33 7.815 11.316 -8.353 1.00 0.00 H new ATOM 0 HB3 PHE A 33 9.193 12.371 -8.592 1.00 0.00 H new ATOM 0 HD1 PHE A 33 11.498 11.371 -8.750 1.00 0.00 H new ATOM 0 HD2 PHE A 33 7.980 8.968 -8.734 1.00 0.00 H new ATOM 0 HE1 PHE A 33 12.780 9.492 -9.679 1.00 0.00 H new ATOM 0 HE2 PHE A 33 9.258 7.088 -9.661 1.00 0.00 H new ATOM 0 HZ PHE A 33 11.660 7.345 -10.138 1.00 0.00 H new ATOM 524 N LYS A 34 9.658 13.354 -5.045 1.00 0.00 N ATOM 525 CA LYS A 34 10.363 14.554 -4.610 1.00 0.00 C ATOM 526 C LYS A 34 11.724 14.206 -4.015 1.00 0.00 C ATOM 527 O LYS A 34 12.664 14.997 -4.086 1.00 0.00 O ATOM 528 CB LYS A 34 9.527 15.319 -3.582 1.00 0.00 C ATOM 529 CG LYS A 34 9.227 14.517 -2.325 1.00 0.00 C ATOM 530 CD LYS A 34 9.506 15.321 -1.063 1.00 0.00 C ATOM 531 CE LYS A 34 8.249 15.506 -0.228 1.00 0.00 C ATOM 532 NZ LYS A 34 8.180 16.864 0.380 1.00 0.00 N ATOM 0 H LYS A 34 9.049 12.943 -4.337 1.00 0.00 H new ATOM 0 HA LYS A 34 10.521 15.185 -5.485 1.00 0.00 H new ATOM 0 HB2 LYS A 34 10.054 16.232 -3.304 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.587 15.622 -4.043 1.00 0.00 H new ATOM 0 HG2 LYS A 34 8.183 14.204 -2.334 1.00 0.00 H new ATOM 0 HG3 LYS A 34 9.831 13.610 -2.319 1.00 0.00 H new ATOM 0 HD2 LYS A 34 10.267 14.815 -0.469 1.00 0.00 H new ATOM 0 HD3 LYS A 34 9.910 16.296 -1.334 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.371 15.343 -0.853 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.223 14.754 0.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.308 16.949 0.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 9.004 17.011 0.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.179 17.582 -0.373 1.00 0.00 H new ATOM 546 N HIS A 35 11.823 13.018 -3.427 1.00 0.00 N ATOM 547 CA HIS A 35 13.069 12.568 -2.819 1.00 0.00 C ATOM 548 C HIS A 35 13.956 11.864 -3.845 1.00 0.00 C ATOM 549 O HIS A 35 13.469 11.090 -4.669 1.00 0.00 O ATOM 550 CB HIS A 35 12.778 11.627 -1.649 1.00 0.00 C ATOM 551 CG HIS A 35 11.859 10.499 -2.002 1.00 0.00 C ATOM 552 ND1 HIS A 35 12.306 9.283 -2.475 1.00 0.00 N ATOM 553 CD2 HIS A 35 10.509 10.406 -1.950 1.00 0.00 C ATOM 554 CE1 HIS A 35 11.271 8.492 -2.699 1.00 0.00 C ATOM 555 NE2 HIS A 35 10.170 9.150 -2.388 1.00 0.00 N ATOM 0 H HIS A 35 11.055 12.350 -3.359 1.00 0.00 H new ATOM 0 HA HIS A 35 13.600 13.445 -2.449 1.00 0.00 H new ATOM 0 HB2 HIS A 35 13.718 11.217 -1.281 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.339 12.201 -0.833 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.826 11.177 -1.624 1.00 0.00 H new ATOM 0 HE1 HIS A 35 11.318 7.480 -3.073 1.00 0.00 H new ATOM 0 HE2 HIS A 35 9.221 8.784 -2.461 1.00 0.00 H new ATOM 564 N PRO A 36 15.277 12.122 -3.808 1.00 0.00 N ATOM 565 CA PRO A 36 16.226 11.506 -4.740 1.00 0.00 C ATOM 566 C PRO A 36 16.483 10.037 -4.421 1.00 0.00 C ATOM 567 O PRO A 36 16.501 9.191 -5.315 1.00 0.00 O ATOM 568 CB PRO A 36 17.499 12.327 -4.538 1.00 0.00 C ATOM 569 CG PRO A 36 17.411 12.819 -3.135 1.00 0.00 C ATOM 570 CD PRO A 36 15.947 13.032 -2.858 1.00 0.00 C ATOM 0 HA PRO A 36 15.855 11.512 -5.765 1.00 0.00 H new ATOM 0 HB2 PRO A 36 18.391 11.719 -4.690 1.00 0.00 H new ATOM 0 HB3 PRO A 36 17.553 13.154 -5.245 1.00 0.00 H new ATOM 0 HG2 PRO A 36 17.838 12.095 -2.441 1.00 0.00 H new ATOM 0 HG3 PRO A 36 17.970 13.747 -3.012 1.00 0.00 H new ATOM 0 HD2 PRO A 36 15.695 12.790 -1.826 1.00 0.00 H new ATOM 0 HD3 PRO A 36 15.655 14.069 -3.023 1.00 0.00 H new ATOM 578 N MET A 37 16.681 9.741 -3.140 1.00 0.00 N ATOM 579 CA MET A 37 16.937 8.374 -2.702 1.00 0.00 C ATOM 580 C MET A 37 16.454 8.163 -1.271 1.00 0.00 C ATOM 581 O MET A 37 17.224 8.293 -0.319 1.00 0.00 O ATOM 582 CB MET A 37 18.431 8.056 -2.800 1.00 0.00 C ATOM 583 CG MET A 37 18.836 7.438 -4.128 1.00 0.00 C ATOM 584 SD MET A 37 18.211 5.759 -4.332 1.00 0.00 S ATOM 585 CE MET A 37 17.007 6.001 -5.636 1.00 0.00 C ATOM 0 H MET A 37 16.669 10.430 -2.388 1.00 0.00 H new ATOM 0 HA MET A 37 16.385 7.699 -3.357 1.00 0.00 H new ATOM 0 HB2 MET A 37 19.000 8.973 -2.647 1.00 0.00 H new ATOM 0 HB3 MET A 37 18.702 7.374 -1.994 1.00 0.00 H new ATOM 0 HG2 MET A 37 18.466 8.061 -4.942 1.00 0.00 H new ATOM 0 HG3 MET A 37 19.923 7.428 -4.203 1.00 0.00 H new ATOM 0 HE1 MET A 37 16.782 5.043 -6.105 1.00 0.00 H new ATOM 0 HE2 MET A 37 16.094 6.422 -5.215 1.00 0.00 H new ATOM 0 HE3 MET A 37 17.411 6.685 -6.382 1.00 0.00 H new ATOM 595 N GLU A 38 15.174 7.836 -1.126 1.00 0.00 N ATOM 596 CA GLU A 38 14.588 7.607 0.189 1.00 0.00 C ATOM 597 C GLU A 38 13.629 6.415 0.158 1.00 0.00 C ATOM 598 O GLU A 38 12.662 6.411 -0.604 1.00 0.00 O ATOM 599 CB GLU A 38 13.849 8.861 0.664 1.00 0.00 C ATOM 600 CG GLU A 38 14.234 9.299 2.068 1.00 0.00 C ATOM 601 CD GLU A 38 13.294 8.756 3.127 1.00 0.00 C ATOM 602 OE1 GLU A 38 12.515 9.551 3.693 1.00 0.00 O ATOM 603 OE2 GLU A 38 13.337 7.536 3.390 1.00 0.00 O ATOM 0 H GLU A 38 14.523 7.724 -1.903 1.00 0.00 H new ATOM 0 HA GLU A 38 15.395 7.382 0.887 1.00 0.00 H new ATOM 0 HB2 GLU A 38 14.051 9.677 -0.030 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.776 8.674 0.632 1.00 0.00 H new ATOM 0 HG2 GLU A 38 15.249 8.965 2.283 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.239 10.388 2.116 1.00 0.00 H new ATOM 610 N PRO A 39 13.882 5.384 0.987 1.00 0.00 N ATOM 611 CA PRO A 39 13.031 4.190 1.042 1.00 0.00 C ATOM 612 C PRO A 39 11.573 4.529 1.331 1.00 0.00 C ATOM 613 O PRO A 39 11.272 5.557 1.937 1.00 0.00 O ATOM 614 CB PRO A 39 13.623 3.373 2.194 1.00 0.00 C ATOM 615 CG PRO A 39 15.030 3.845 2.313 1.00 0.00 C ATOM 616 CD PRO A 39 15.012 5.298 1.931 1.00 0.00 C ATOM 0 HA PRO A 39 13.020 3.661 0.089 1.00 0.00 H new ATOM 0 HB2 PRO A 39 13.071 3.537 3.120 1.00 0.00 H new ATOM 0 HB3 PRO A 39 13.581 2.304 1.983 1.00 0.00 H new ATOM 0 HG2 PRO A 39 15.401 3.713 3.329 1.00 0.00 H new ATOM 0 HG3 PRO A 39 15.689 3.277 1.657 1.00 0.00 H new ATOM 0 HD2 PRO A 39 14.862 5.941 2.799 1.00 0.00 H new ATOM 0 HD3 PRO A 39 15.949 5.604 1.466 1.00 0.00 H new ATOM 624 N LEU A 40 10.671 3.657 0.892 1.00 0.00 N ATOM 625 CA LEU A 40 9.243 3.862 1.104 1.00 0.00 C ATOM 626 C LEU A 40 8.786 3.191 2.398 1.00 0.00 C ATOM 627 O LEU A 40 9.349 2.181 2.819 1.00 0.00 O ATOM 628 CB LEU A 40 8.450 3.322 -0.088 1.00 0.00 C ATOM 629 CG LEU A 40 7.566 4.354 -0.796 1.00 0.00 C ATOM 630 CD1 LEU A 40 7.685 4.214 -2.307 1.00 0.00 C ATOM 631 CD2 LEU A 40 6.116 4.207 -0.359 1.00 0.00 C ATOM 0 H LEU A 40 10.904 2.802 0.387 1.00 0.00 H new ATOM 0 HA LEU A 40 9.057 4.932 1.193 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.150 2.906 -0.813 1.00 0.00 H new ATOM 0 HB3 LEU A 40 7.821 2.501 0.255 1.00 0.00 H new ATOM 0 HG LEU A 40 7.910 5.349 -0.515 1.00 0.00 H new ATOM 0 HD11 LEU A 40 7.050 4.955 -2.792 1.00 0.00 H new ATOM 0 HD12 LEU A 40 8.721 4.372 -2.607 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.369 3.214 -2.606 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.504 4.949 -0.873 1.00 0.00 H new ATOM 0 HD22 LEU A 40 5.760 3.207 -0.609 1.00 0.00 H new ATOM 0 HD23 LEU A 40 6.043 4.360 0.718 1.00 0.00 H new ATOM 643 N ALA A 41 7.772 3.772 3.032 1.00 0.00 N ATOM 644 CA ALA A 41 7.249 3.246 4.288 1.00 0.00 C ATOM 645 C ALA A 41 5.742 3.017 4.227 1.00 0.00 C ATOM 646 O ALA A 41 5.029 3.696 3.487 1.00 0.00 O ATOM 647 CB ALA A 41 7.593 4.184 5.436 1.00 0.00 C ATOM 0 H ALA A 41 7.296 4.609 2.696 1.00 0.00 H new ATOM 0 HA ALA A 41 7.721 2.279 4.460 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.197 3.780 6.367 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.676 4.281 5.514 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.153 5.164 5.250 1.00 0.00 H new ATOM 653 N CYS A 42 5.264 2.058 5.018 1.00 0.00 N ATOM 654 CA CYS A 42 3.841 1.739 5.066 1.00 0.00 C ATOM 655 C CYS A 42 3.057 2.964 5.519 1.00 0.00 C ATOM 656 O CYS A 42 3.529 3.744 6.345 1.00 0.00 O ATOM 657 CB CYS A 42 3.594 0.572 6.022 1.00 0.00 C ATOM 658 SG CYS A 42 2.132 -0.424 5.629 1.00 0.00 S ATOM 0 H CYS A 42 5.843 1.488 5.635 1.00 0.00 H new ATOM 0 HA CYS A 42 3.506 1.449 4.070 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.471 -0.076 6.019 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.490 0.963 7.034 1.00 0.00 H new ATOM 663 N ASN A 43 1.880 3.152 4.939 1.00 0.00 N ATOM 664 CA ASN A 43 1.057 4.312 5.249 1.00 0.00 C ATOM 665 C ASN A 43 -0.174 3.952 6.075 1.00 0.00 C ATOM 666 O ASN A 43 -1.236 4.553 5.912 1.00 0.00 O ATOM 667 CB ASN A 43 0.647 4.998 3.946 1.00 0.00 C ATOM 668 CG ASN A 43 1.845 5.268 3.053 1.00 0.00 C ATOM 669 OD1 ASN A 43 2.238 6.417 2.856 1.00 0.00 O ATOM 670 ND2 ASN A 43 2.434 4.205 2.505 1.00 0.00 N ATOM 0 H ASN A 43 1.474 2.517 4.252 1.00 0.00 H new ATOM 0 HA ASN A 43 1.651 4.992 5.859 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.069 4.371 3.415 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.143 5.937 4.172 1.00 0.00 H new ATOM 0 HD21 ASN A 43 3.243 4.328 1.896 1.00 0.00 H new ATOM 0 HD22 ASN A 43 2.076 3.269 2.695 1.00 0.00 H new ATOM 677 N TRP A 44 -0.025 2.987 6.975 1.00 0.00 N ATOM 678 CA TRP A 44 -1.128 2.579 7.836 1.00 0.00 C ATOM 679 C TRP A 44 -1.063 3.323 9.168 1.00 0.00 C ATOM 680 O TRP A 44 0.017 3.670 9.645 1.00 0.00 O ATOM 681 CB TRP A 44 -1.112 1.068 8.063 1.00 0.00 C ATOM 682 CG TRP A 44 -2.305 0.371 7.483 1.00 0.00 C ATOM 683 CD1 TRP A 44 -3.555 0.285 8.027 1.00 0.00 C ATOM 684 CD2 TRP A 44 -2.359 -0.335 6.241 1.00 0.00 C ATOM 685 NE1 TRP A 44 -4.379 -0.440 7.200 1.00 0.00 N ATOM 686 CE2 TRP A 44 -3.668 -0.831 6.097 1.00 0.00 C ATOM 687 CE3 TRP A 44 -1.426 -0.598 5.238 1.00 0.00 C ATOM 688 CZ2 TRP A 44 -4.064 -1.574 4.989 1.00 0.00 C ATOM 689 CZ3 TRP A 44 -1.819 -1.335 4.139 1.00 0.00 C ATOM 690 CH2 TRP A 44 -3.128 -1.815 4.022 1.00 0.00 C ATOM 0 H TRP A 44 0.844 2.475 7.127 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.064 2.835 7.339 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.206 0.651 7.623 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.068 0.868 9.134 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.852 0.722 8.969 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.361 -0.652 7.379 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.413 -0.231 5.320 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.073 -1.947 4.896 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.104 -1.545 3.357 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -3.405 -2.388 3.149 1.00 0.00 H new ATOM 701 N GLU A 45 -2.227 3.584 9.750 1.00 0.00 N ATOM 702 CA GLU A 45 -2.310 4.309 11.014 1.00 0.00 C ATOM 703 C GLU A 45 -1.552 3.607 12.142 1.00 0.00 C ATOM 704 O GLU A 45 -0.845 4.254 12.915 1.00 0.00 O ATOM 705 CB GLU A 45 -3.774 4.496 11.417 1.00 0.00 C ATOM 706 CG GLU A 45 -4.600 3.223 11.323 1.00 0.00 C ATOM 707 CD GLU A 45 -5.024 2.700 12.682 1.00 0.00 C ATOM 708 OE1 GLU A 45 -4.237 2.836 13.643 1.00 0.00 O ATOM 709 OE2 GLU A 45 -6.143 2.156 12.786 1.00 0.00 O ATOM 0 H GLU A 45 -3.130 3.304 9.366 1.00 0.00 H new ATOM 0 HA GLU A 45 -1.839 5.279 10.857 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.815 4.871 12.440 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.223 5.258 10.780 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.487 3.414 10.719 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.022 2.456 10.807 1.00 0.00 H new ATOM 716 N ASP A 46 -1.719 2.293 12.254 1.00 0.00 N ATOM 717 CA ASP A 46 -1.063 1.535 13.319 1.00 0.00 C ATOM 718 C ASP A 46 0.179 0.791 12.829 1.00 0.00 C ATOM 719 O ASP A 46 1.083 0.505 13.614 1.00 0.00 O ATOM 720 CB ASP A 46 -2.046 0.541 13.937 1.00 0.00 C ATOM 721 CG ASP A 46 -1.714 0.223 15.382 1.00 0.00 C ATOM 722 OD1 ASP A 46 -1.072 1.066 16.043 1.00 0.00 O ATOM 723 OD2 ASP A 46 -2.096 -0.869 15.853 1.00 0.00 O ATOM 0 H ASP A 46 -2.297 1.733 11.627 1.00 0.00 H new ATOM 0 HA ASP A 46 -0.738 2.256 14.069 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -3.055 0.949 13.880 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.041 -0.380 13.355 1.00 0.00 H new ATOM 728 N CYS A 47 0.218 0.463 11.543 1.00 0.00 N ATOM 729 CA CYS A 47 1.354 -0.266 10.986 1.00 0.00 C ATOM 730 C CYS A 47 2.577 0.628 10.823 1.00 0.00 C ATOM 731 O CYS A 47 2.475 1.772 10.378 1.00 0.00 O ATOM 732 CB CYS A 47 0.990 -0.886 9.636 1.00 0.00 C ATOM 733 SG CYS A 47 2.167 -2.132 9.063 1.00 0.00 S ATOM 0 H CYS A 47 -0.516 0.687 10.871 1.00 0.00 H new ATOM 0 HA CYS A 47 1.602 -1.057 11.693 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.002 -1.340 9.710 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.922 -0.094 8.890 1.00 0.00 H new ATOM 738 N ASP A 48 3.739 0.084 11.172 1.00 0.00 N ATOM 739 CA ASP A 48 4.999 0.807 11.054 1.00 0.00 C ATOM 740 C ASP A 48 5.908 0.117 10.040 1.00 0.00 C ATOM 741 O ASP A 48 7.133 0.206 10.119 1.00 0.00 O ATOM 742 CB ASP A 48 5.697 0.890 12.413 1.00 0.00 C ATOM 743 CG ASP A 48 4.832 1.551 13.468 1.00 0.00 C ATOM 744 OD1 ASP A 48 3.877 0.902 13.945 1.00 0.00 O ATOM 745 OD2 ASP A 48 5.108 2.718 13.818 1.00 0.00 O ATOM 0 H ASP A 48 3.833 -0.862 11.541 1.00 0.00 H new ATOM 0 HA ASP A 48 4.787 1.819 10.709 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.964 -0.114 12.743 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.627 1.449 12.307 1.00 0.00 H new ATOM 750 N PHE A 49 5.287 -0.575 9.088 1.00 0.00 N ATOM 751 CA PHE A 49 6.014 -1.293 8.048 1.00 0.00 C ATOM 752 C PHE A 49 6.801 -0.337 7.161 1.00 0.00 C ATOM 753 O PHE A 49 6.348 0.764 6.859 1.00 0.00 O ATOM 754 CB PHE A 49 5.060 -2.136 7.198 1.00 0.00 C ATOM 755 CG PHE A 49 5.678 -2.620 5.916 1.00 0.00 C ATOM 756 CD1 PHE A 49 6.418 -3.782 5.903 1.00 0.00 C ATOM 757 CD2 PHE A 49 5.524 -1.915 4.731 1.00 0.00 C ATOM 758 CE1 PHE A 49 6.997 -4.243 4.736 1.00 0.00 C ATOM 759 CE2 PHE A 49 6.098 -2.367 3.562 1.00 0.00 C ATOM 760 CZ PHE A 49 6.836 -3.532 3.563 1.00 0.00 C ATOM 0 H PHE A 49 4.272 -0.653 9.017 1.00 0.00 H new ATOM 0 HA PHE A 49 6.721 -1.958 8.544 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.728 -2.995 7.781 1.00 0.00 H new ATOM 0 HB3 PHE A 49 4.173 -1.546 6.966 1.00 0.00 H new ATOM 0 HD1 PHE A 49 6.547 -4.341 6.818 1.00 0.00 H new ATOM 0 HD2 PHE A 49 4.948 -1.002 4.724 1.00 0.00 H new ATOM 0 HE1 PHE A 49 7.573 -5.156 4.741 1.00 0.00 H new ATOM 0 HE2 PHE A 49 5.970 -1.809 2.646 1.00 0.00 H new ATOM 0 HZ PHE A 49 7.287 -3.888 2.648 1.00 0.00 H new ATOM 770 N LEU A 50 7.985 -0.773 6.753 1.00 0.00 N ATOM 771 CA LEU A 50 8.848 0.032 5.897 1.00 0.00 C ATOM 772 C LEU A 50 9.527 -0.836 4.842 1.00 0.00 C ATOM 773 O LEU A 50 9.975 -1.946 5.132 1.00 0.00 O ATOM 774 CB LEU A 50 9.898 0.763 6.735 1.00 0.00 C ATOM 775 CG LEU A 50 10.938 1.552 5.934 1.00 0.00 C ATOM 776 CD1 LEU A 50 10.546 3.020 5.852 1.00 0.00 C ATOM 777 CD2 LEU A 50 12.318 1.401 6.556 1.00 0.00 C ATOM 0 H LEU A 50 8.372 -1.683 7.002 1.00 0.00 H new ATOM 0 HA LEU A 50 8.228 0.770 5.388 1.00 0.00 H new ATOM 0 HB2 LEU A 50 9.387 1.449 7.411 1.00 0.00 H new ATOM 0 HB3 LEU A 50 10.418 0.032 7.355 1.00 0.00 H new ATOM 0 HG LEU A 50 10.972 1.148 4.922 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.296 3.565 5.279 1.00 0.00 H new ATOM 0 HD12 LEU A 50 9.577 3.111 5.361 1.00 0.00 H new ATOM 0 HD13 LEU A 50 10.483 3.437 6.857 1.00 0.00 H new ATOM 0 HD21 LEU A 50 13.044 1.968 5.973 1.00 0.00 H new ATOM 0 HD22 LEU A 50 12.299 1.778 7.579 1.00 0.00 H new ATOM 0 HD23 LEU A 50 12.601 0.348 6.562 1.00 0.00 H new ATOM 789 N GLY A 51 9.599 -0.325 3.616 1.00 0.00 N ATOM 790 CA GLY A 51 10.224 -1.067 2.536 1.00 0.00 C ATOM 791 C GLY A 51 11.241 -0.241 1.774 1.00 0.00 C ATOM 792 O GLY A 51 11.326 0.973 1.954 1.00 0.00 O ATOM 0 H GLY A 51 9.235 0.590 3.352 1.00 0.00 H new ATOM 0 HA2 GLY A 51 10.712 -1.952 2.943 1.00 0.00 H new ATOM 0 HA3 GLY A 51 9.455 -1.416 1.847 1.00 0.00 H new ATOM 796 N ASP A 52 12.017 -0.903 0.921 1.00 0.00 N ATOM 797 CA ASP A 52 13.037 -0.223 0.130 1.00 0.00 C ATOM 798 C ASP A 52 12.441 0.353 -1.152 1.00 0.00 C ATOM 799 O ASP A 52 12.891 1.388 -1.644 1.00 0.00 O ATOM 800 CB ASP A 52 14.173 -1.188 -0.213 1.00 0.00 C ATOM 801 CG ASP A 52 15.523 -0.500 -0.261 1.00 0.00 C ATOM 802 OD1 ASP A 52 16.258 -0.703 -1.250 1.00 0.00 O ATOM 803 OD2 ASP A 52 15.845 0.243 0.691 1.00 0.00 O ATOM 0 H ASP A 52 11.959 -1.909 0.760 1.00 0.00 H new ATOM 0 HA ASP A 52 13.433 0.599 0.726 1.00 0.00 H new ATOM 0 HB2 ASP A 52 14.202 -1.988 0.527 1.00 0.00 H new ATOM 0 HB3 ASP A 52 13.971 -1.654 -1.178 1.00 0.00 H new ATOM 808 N ASP A 53 11.430 -0.322 -1.688 1.00 0.00 N ATOM 809 CA ASP A 53 10.776 0.126 -2.913 1.00 0.00 C ATOM 810 C ASP A 53 9.261 -0.013 -2.804 1.00 0.00 C ATOM 811 O ASP A 53 8.750 -0.634 -1.873 1.00 0.00 O ATOM 812 CB ASP A 53 11.289 -0.675 -4.111 1.00 0.00 C ATOM 813 CG ASP A 53 11.147 -2.171 -3.910 1.00 0.00 C ATOM 814 OD1 ASP A 53 11.786 -2.708 -2.980 1.00 0.00 O ATOM 815 OD2 ASP A 53 10.398 -2.806 -4.681 1.00 0.00 O ATOM 0 H ASP A 53 11.045 -1.181 -1.294 1.00 0.00 H new ATOM 0 HA ASP A 53 11.016 1.179 -3.059 1.00 0.00 H new ATOM 0 HB2 ASP A 53 10.741 -0.378 -5.005 1.00 0.00 H new ATOM 0 HB3 ASP A 53 12.337 -0.432 -4.285 1.00 0.00 H new ATOM 820 N THR A 54 8.548 0.571 -3.763 1.00 0.00 N ATOM 821 CA THR A 54 7.092 0.512 -3.774 1.00 0.00 C ATOM 822 C THR A 54 6.607 -0.932 -3.852 1.00 0.00 C ATOM 823 O THR A 54 5.628 -1.305 -3.205 1.00 0.00 O ATOM 824 CB THR A 54 6.535 1.312 -4.952 1.00 0.00 C ATOM 825 OG1 THR A 54 6.744 0.621 -6.170 1.00 0.00 O ATOM 826 CG2 THR A 54 7.157 2.685 -5.092 1.00 0.00 C ATOM 0 H THR A 54 8.955 1.090 -4.541 1.00 0.00 H new ATOM 0 HA THR A 54 6.730 0.950 -2.844 1.00 0.00 H new ATOM 0 HB THR A 54 5.472 1.432 -4.742 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.379 1.148 -6.912 1.00 0.00 H new ATOM 0 HG21 THR A 54 6.717 3.198 -5.947 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.971 3.263 -4.187 1.00 0.00 H new ATOM 0 HG23 THR A 54 8.232 2.584 -5.244 1.00 0.00 H new ATOM 834 N ALA A 55 7.299 -1.741 -4.647 1.00 0.00 N ATOM 835 CA ALA A 55 6.938 -3.144 -4.809 1.00 0.00 C ATOM 836 C ALA A 55 7.042 -3.892 -3.485 1.00 0.00 C ATOM 837 O ALA A 55 6.233 -4.770 -3.188 1.00 0.00 O ATOM 838 CB ALA A 55 7.821 -3.800 -5.859 1.00 0.00 C ATOM 0 H ALA A 55 8.112 -1.449 -5.189 1.00 0.00 H new ATOM 0 HA ALA A 55 5.902 -3.191 -5.143 1.00 0.00 H new ATOM 0 HB1 ALA A 55 7.539 -4.847 -5.969 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.694 -3.288 -6.813 1.00 0.00 H new ATOM 0 HB3 ALA A 55 8.864 -3.735 -5.549 1.00 0.00 H new ATOM 844 N SER A 56 8.043 -3.536 -2.689 1.00 0.00 N ATOM 845 CA SER A 56 8.249 -4.172 -1.394 1.00 0.00 C ATOM 846 C SER A 56 7.029 -3.983 -0.500 1.00 0.00 C ATOM 847 O SER A 56 6.692 -4.858 0.297 1.00 0.00 O ATOM 848 CB SER A 56 9.491 -3.598 -0.710 1.00 0.00 C ATOM 849 OG SER A 56 10.134 -4.578 0.086 1.00 0.00 O ATOM 0 H SER A 56 8.724 -2.811 -2.917 1.00 0.00 H new ATOM 0 HA SER A 56 8.397 -5.239 -1.559 1.00 0.00 H new ATOM 0 HB2 SER A 56 10.185 -3.224 -1.463 1.00 0.00 H new ATOM 0 HB3 SER A 56 9.208 -2.749 -0.088 1.00 0.00 H new ATOM 0 HG SER A 56 10.926 -4.186 0.511 1.00 0.00 H new ATOM 855 N ILE A 57 6.365 -2.839 -0.641 1.00 0.00 N ATOM 856 CA ILE A 57 5.181 -2.551 0.153 1.00 0.00 C ATOM 857 C ILE A 57 4.010 -3.403 -0.305 1.00 0.00 C ATOM 858 O ILE A 57 3.311 -3.999 0.510 1.00 0.00 O ATOM 859 CB ILE A 57 4.778 -1.061 0.080 1.00 0.00 C ATOM 860 CG1 ILE A 57 5.923 -0.171 0.561 1.00 0.00 C ATOM 861 CG2 ILE A 57 3.525 -0.805 0.906 1.00 0.00 C ATOM 862 CD1 ILE A 57 5.773 1.273 0.138 1.00 0.00 C ATOM 0 H ILE A 57 6.627 -2.102 -1.295 1.00 0.00 H new ATOM 0 HA ILE A 57 5.433 -2.788 1.187 1.00 0.00 H new ATOM 0 HB ILE A 57 4.563 -0.815 -0.960 1.00 0.00 H new ATOM 0 HG12 ILE A 57 5.981 -0.220 1.648 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.865 -0.560 0.174 1.00 0.00 H new ATOM 0 HG21 ILE A 57 3.257 0.250 0.843 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.705 -1.412 0.521 1.00 0.00 H new ATOM 0 HG23 ILE A 57 3.715 -1.069 1.946 1.00 0.00 H new ATOM 0 HD11 ILE A 57 6.618 1.851 0.511 1.00 0.00 H new ATOM 0 HD12 ILE A 57 5.745 1.332 -0.950 1.00 0.00 H new ATOM 0 HD13 ILE A 57 4.847 1.678 0.547 1.00 0.00 H new ATOM 874 N VAL A 58 3.800 -3.454 -1.616 1.00 0.00 N ATOM 875 CA VAL A 58 2.701 -4.225 -2.174 1.00 0.00 C ATOM 876 C VAL A 58 2.764 -5.674 -1.706 1.00 0.00 C ATOM 877 O VAL A 58 1.734 -6.305 -1.468 1.00 0.00 O ATOM 878 CB VAL A 58 2.686 -4.151 -3.720 1.00 0.00 C ATOM 879 CG1 VAL A 58 2.860 -2.712 -4.181 1.00 0.00 C ATOM 880 CG2 VAL A 58 3.749 -5.043 -4.354 1.00 0.00 C ATOM 0 H VAL A 58 4.375 -2.972 -2.307 1.00 0.00 H new ATOM 0 HA VAL A 58 1.772 -3.785 -1.811 1.00 0.00 H new ATOM 0 HB VAL A 58 1.716 -4.522 -4.051 1.00 0.00 H new ATOM 0 HG11 VAL A 58 2.848 -2.675 -5.270 1.00 0.00 H new ATOM 0 HG12 VAL A 58 2.046 -2.103 -3.788 1.00 0.00 H new ATOM 0 HG13 VAL A 58 3.811 -2.325 -3.816 1.00 0.00 H new ATOM 0 HG21 VAL A 58 3.697 -4.956 -5.439 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.736 -4.732 -4.012 1.00 0.00 H new ATOM 0 HG23 VAL A 58 3.574 -6.079 -4.065 1.00 0.00 H new ATOM 890 N ASN A 59 3.978 -6.186 -1.548 1.00 0.00 N ATOM 891 CA ASN A 59 4.171 -7.546 -1.075 1.00 0.00 C ATOM 892 C ASN A 59 3.765 -7.639 0.393 1.00 0.00 C ATOM 893 O ASN A 59 3.116 -8.592 0.814 1.00 0.00 O ATOM 894 CB ASN A 59 5.632 -7.968 -1.256 1.00 0.00 C ATOM 895 CG ASN A 59 5.931 -9.320 -0.639 1.00 0.00 C ATOM 896 OD1 ASN A 59 6.050 -10.324 -1.341 1.00 0.00 O ATOM 897 ND2 ASN A 59 6.052 -9.351 0.683 1.00 0.00 N ATOM 0 H ASN A 59 4.842 -5.679 -1.741 1.00 0.00 H new ATOM 0 HA ASN A 59 3.546 -8.221 -1.659 1.00 0.00 H new ATOM 0 HB2 ASN A 59 5.868 -7.998 -2.320 1.00 0.00 H new ATOM 0 HB3 ASN A 59 6.281 -7.217 -0.807 1.00 0.00 H new ATOM 0 HD21 ASN A 59 6.252 -10.232 1.156 1.00 0.00 H new ATOM 0 HD22 ASN A 59 5.945 -8.494 1.225 1.00 0.00 H new ATOM 904 N HIS A 60 4.155 -6.632 1.165 1.00 0.00 N ATOM 905 CA HIS A 60 3.831 -6.583 2.584 1.00 0.00 C ATOM 906 C HIS A 60 2.340 -6.329 2.803 1.00 0.00 C ATOM 907 O HIS A 60 1.710 -6.966 3.645 1.00 0.00 O ATOM 908 CB HIS A 60 4.664 -5.498 3.278 1.00 0.00 C ATOM 909 CG HIS A 60 4.037 -4.955 4.529 1.00 0.00 C ATOM 910 ND1 HIS A 60 4.082 -5.611 5.741 1.00 0.00 N ATOM 911 CD2 HIS A 60 3.303 -3.837 4.737 1.00 0.00 C ATOM 912 CE1 HIS A 60 3.393 -4.922 6.636 1.00 0.00 C ATOM 913 NE2 HIS A 60 2.912 -3.843 6.047 1.00 0.00 N ATOM 0 H HIS A 60 4.698 -5.836 0.830 1.00 0.00 H new ATOM 0 HA HIS A 60 4.073 -7.552 3.021 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.644 -5.908 3.523 1.00 0.00 H new ATOM 0 HB3 HIS A 60 4.827 -4.677 2.580 1.00 0.00 H new ATOM 0 HD1 HIS A 60 4.570 -6.489 5.919 1.00 0.00 H new ATOM 0 HD2 HIS A 60 3.069 -3.080 4.003 1.00 0.00 H new ATOM 0 HE1 HIS A 60 3.249 -5.195 7.671 1.00 0.00 H new ATOM 921 N ILE A 61 1.788 -5.379 2.054 1.00 0.00 N ATOM 922 CA ILE A 61 0.379 -5.024 2.184 1.00 0.00 C ATOM 923 C ILE A 61 -0.531 -6.216 1.946 1.00 0.00 C ATOM 924 O ILE A 61 -1.483 -6.435 2.686 1.00 0.00 O ATOM 925 CB ILE A 61 -0.017 -3.895 1.214 1.00 0.00 C ATOM 926 CG1 ILE A 61 0.971 -2.726 1.342 1.00 0.00 C ATOM 927 CG2 ILE A 61 -1.453 -3.456 1.481 1.00 0.00 C ATOM 928 CD1 ILE A 61 0.392 -1.363 1.009 1.00 0.00 C ATOM 0 H ILE A 61 2.295 -4.841 1.351 1.00 0.00 H new ATOM 0 HA ILE A 61 0.251 -4.678 3.210 1.00 0.00 H new ATOM 0 HB ILE A 61 0.031 -4.260 0.188 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.354 -2.703 2.362 1.00 0.00 H new ATOM 0 HG13 ILE A 61 1.821 -2.914 0.686 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -1.724 -2.657 0.790 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -2.125 -4.302 1.338 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -1.538 -3.094 2.506 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.163 -0.601 1.128 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.035 -1.361 -0.021 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -0.439 -1.147 1.681 1.00 0.00 H new ATOM 940 N ASN A 62 -0.250 -6.982 0.910 1.00 0.00 N ATOM 941 CA ASN A 62 -1.073 -8.140 0.601 1.00 0.00 C ATOM 942 C ASN A 62 -0.964 -9.201 1.701 1.00 0.00 C ATOM 943 O ASN A 62 -1.943 -9.873 2.026 1.00 0.00 O ATOM 944 CB ASN A 62 -0.681 -8.729 -0.764 1.00 0.00 C ATOM 945 CG ASN A 62 0.109 -10.014 -0.634 1.00 0.00 C ATOM 946 OD1 ASN A 62 -0.337 -11.083 -1.050 1.00 0.00 O ATOM 947 ND2 ASN A 62 1.291 -9.905 -0.051 1.00 0.00 N ATOM 0 H ASN A 62 0.532 -6.828 0.273 1.00 0.00 H new ATOM 0 HA ASN A 62 -2.112 -7.815 0.551 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -1.582 -8.917 -1.347 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -0.091 -7.997 -1.316 1.00 0.00 H new ATOM 0 HD21 ASN A 62 1.878 -10.730 0.071 1.00 0.00 H new ATOM 0 HD22 ASN A 62 1.616 -8.995 0.277 1.00 0.00 H new ATOM 954 N ALA A 63 0.240 -9.363 2.251 1.00 0.00 N ATOM 955 CA ALA A 63 0.478 -10.362 3.289 1.00 0.00 C ATOM 956 C ALA A 63 0.028 -9.897 4.670 1.00 0.00 C ATOM 957 O ALA A 63 -0.598 -10.651 5.415 1.00 0.00 O ATOM 958 CB ALA A 63 1.952 -10.735 3.321 1.00 0.00 C ATOM 0 H ALA A 63 1.062 -8.816 1.995 1.00 0.00 H new ATOM 0 HA ALA A 63 -0.122 -11.236 3.036 1.00 0.00 H new ATOM 0 HB1 ALA A 63 2.122 -11.481 4.098 1.00 0.00 H new ATOM 0 HB2 ALA A 63 2.245 -11.145 2.354 1.00 0.00 H new ATOM 0 HB3 ALA A 63 2.547 -9.847 3.534 1.00 0.00 H new ATOM 964 N GLN A 64 0.368 -8.661 5.014 1.00 0.00 N ATOM 965 CA GLN A 64 0.015 -8.110 6.317 1.00 0.00 C ATOM 966 C GLN A 64 -1.288 -7.321 6.271 1.00 0.00 C ATOM 967 O GLN A 64 -1.888 -7.048 7.311 1.00 0.00 O ATOM 968 CB GLN A 64 1.149 -7.232 6.845 1.00 0.00 C ATOM 969 CG GLN A 64 1.992 -7.923 7.904 1.00 0.00 C ATOM 970 CD GLN A 64 3.479 -7.841 7.619 1.00 0.00 C ATOM 971 OE1 GLN A 64 4.212 -7.111 8.287 1.00 0.00 O ATOM 972 NE2 GLN A 64 3.932 -8.594 6.624 1.00 0.00 N ATOM 0 H GLN A 64 0.886 -8.022 4.411 1.00 0.00 H new ATOM 0 HA GLN A 64 -0.137 -8.949 6.996 1.00 0.00 H new ATOM 0 HB2 GLN A 64 1.790 -6.937 6.014 1.00 0.00 H new ATOM 0 HB3 GLN A 64 0.728 -6.318 7.263 1.00 0.00 H new ATOM 0 HG2 GLN A 64 1.788 -7.472 8.875 1.00 0.00 H new ATOM 0 HG3 GLN A 64 1.697 -8.970 7.970 1.00 0.00 H new ATOM 0 HE21 GLN A 64 3.288 -9.184 6.097 1.00 0.00 H new ATOM 0 HE22 GLN A 64 4.924 -8.583 6.386 1.00 0.00 H new ATOM 981 N HIS A 65 -1.729 -6.955 5.073 1.00 0.00 N ATOM 982 CA HIS A 65 -2.972 -6.196 4.935 1.00 0.00 C ATOM 983 C HIS A 65 -3.879 -6.822 3.881 1.00 0.00 C ATOM 984 O HIS A 65 -4.932 -6.223 3.577 1.00 0.00 O ATOM 985 CB HIS A 65 -2.690 -4.731 4.574 1.00 0.00 C ATOM 986 CG HIS A 65 -1.764 -4.023 5.522 1.00 0.00 C ATOM 987 ND1 HIS A 65 -2.168 -3.512 6.739 1.00 0.00 N ATOM 988 CD2 HIS A 65 -0.449 -3.719 5.412 1.00 0.00 C ATOM 989 CE1 HIS A 65 -1.140 -2.924 7.332 1.00 0.00 C ATOM 990 NE2 HIS A 65 -0.086 -3.037 6.544 1.00 0.00 N ATOM 991 OXT HIS A 65 -3.529 -7.905 3.367 1.00 0.00 O ATOM 0 H HIS A 65 -1.255 -7.166 4.195 1.00 0.00 H new ATOM 0 HA HIS A 65 -3.480 -6.225 5.899 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.263 -4.693 3.572 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.636 -4.190 4.538 1.00 0.00 H new ATOM 0 HD1 HIS A 65 -3.111 -3.577 7.122 1.00 0.00 H new ATOM 0 HD2 HIS A 65 0.196 -3.969 4.583 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -1.160 -2.436 8.295 1.00 0.00 H new TER 999 HIS A 65 HETATM 1000 ZN ZN A 66 -7.964 1.430 -0.246 1.00 0.00 ZN HETATM 1001 ZN ZN A 67 1.788 -2.385 6.813 1.00 0.00 ZN