USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 465 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 33 ASN :FLIP amide:sc= -0.752 F(o=-4.8!,f=-2.1) USER MOD Set 1.2: A 34 GLN : amide:sc= -1.3! C(o=-2.1!,f=-3.5!) USER MOD Single : A 1 LYS N :NH3+ -103:sc= 0.0166 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.157) USER MOD Single : A 4 TYR OH : rot 88:sc= -0.261 USER MOD Single : A 7 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 9 SER OG : rot 180:sc= 0.162 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.338 X(o=-0.34,f=-0.0052) USER MOD Single : A 24 HIS : no HD1:sc= -0.437 X(o=-0.44,f=-0.51) USER MOD Single : A 26 ASN : amide:sc= -0.318 X(o=-0.32,f=0.021) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= -0.0207 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 30:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0.0185 USER MOD Single : A 55 THR OG1 : rot -130:sc= -0.574 USER MOD Single : A 57 THR OG1 : rot -24:sc= 0.425 USER MOD Single : A 58 TYR OH : rot -7:sc= 0.578 USER MOD Single : A 62 ASN : amide:sc= -1.8! C(o=-1.8!,f=-8.8!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= -0.561 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.024 7.821 9.485 1.00 0.00 N ATOM 2 CA LYS A 1 1.812 6.955 9.522 1.00 0.00 C ATOM 3 C LYS A 1 1.918 5.886 8.434 1.00 0.00 C ATOM 4 O LYS A 1 2.409 6.135 7.352 1.00 0.00 O ATOM 5 CB LYS A 1 0.568 7.814 9.274 1.00 0.00 C ATOM 6 CG LYS A 1 -0.691 6.978 9.516 1.00 0.00 C ATOM 7 CD LYS A 1 -1.490 6.881 8.215 1.00 0.00 C ATOM 8 CE LYS A 1 -2.809 6.149 8.473 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.923 7.135 8.493 1.00 0.00 N ATOM 0 H1 LYS A 1 3.663 7.557 10.261 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.513 7.695 8.576 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.743 8.817 9.592 1.00 0.00 H new ATOM 0 HA LYS A 1 1.735 6.474 10.497 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.574 8.680 9.936 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.574 8.193 8.252 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.419 5.982 9.864 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.300 7.434 10.297 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.687 7.879 7.823 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.910 6.351 7.460 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.982 5.403 7.697 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.763 5.616 9.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.786 6.677 8.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.672 7.930 9.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.091 7.488 7.529 1.00 0.00 H new ATOM 25 N GLU A 2 1.457 4.696 8.711 1.00 0.00 N ATOM 26 CA GLU A 2 1.528 3.616 7.687 1.00 0.00 C ATOM 27 C GLU A 2 0.301 3.704 6.777 1.00 0.00 C ATOM 28 O GLU A 2 -0.771 4.087 7.201 1.00 0.00 O ATOM 29 CB GLU A 2 1.556 2.250 8.381 1.00 0.00 C ATOM 30 CG GLU A 2 2.439 2.331 9.630 1.00 0.00 C ATOM 31 CD GLU A 2 3.550 1.278 9.549 1.00 0.00 C ATOM 32 OE1 GLU A 2 3.661 0.639 8.516 1.00 0.00 O ATOM 33 OE2 GLU A 2 4.270 1.132 10.521 1.00 0.00 O ATOM 0 H GLU A 2 1.036 4.426 9.600 1.00 0.00 H new ATOM 0 HA GLU A 2 2.434 3.735 7.093 1.00 0.00 H new ATOM 0 HB2 GLU A 2 0.545 1.949 8.656 1.00 0.00 H new ATOM 0 HB3 GLU A 2 1.940 1.491 7.699 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.874 3.327 9.715 1.00 0.00 H new ATOM 0 HG3 GLU A 2 1.836 2.169 10.524 1.00 0.00 H new ATOM 40 N GLY A 3 0.449 3.363 5.526 1.00 0.00 N ATOM 41 CA GLY A 3 -0.712 3.437 4.591 1.00 0.00 C ATOM 42 C GLY A 3 -0.815 2.143 3.786 1.00 0.00 C ATOM 43 O GLY A 3 0.029 1.841 2.965 1.00 0.00 O ATOM 0 H GLY A 3 1.322 3.037 5.110 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.632 3.601 5.152 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.594 4.286 3.918 1.00 0.00 H new ATOM 47 N TYR A 4 -1.842 1.378 4.013 1.00 0.00 N ATOM 48 CA TYR A 4 -2.001 0.102 3.261 1.00 0.00 C ATOM 49 C TYR A 4 -2.477 0.398 1.847 1.00 0.00 C ATOM 50 O TYR A 4 -3.515 0.986 1.648 1.00 0.00 O ATOM 51 CB TYR A 4 -3.043 -0.780 3.960 1.00 0.00 C ATOM 52 CG TYR A 4 -2.410 -1.580 5.087 1.00 0.00 C ATOM 53 CD1 TYR A 4 -1.091 -2.054 4.982 1.00 0.00 C ATOM 54 CD2 TYR A 4 -3.158 -1.858 6.239 1.00 0.00 C ATOM 55 CE1 TYR A 4 -0.533 -2.803 6.027 1.00 0.00 C ATOM 56 CE2 TYR A 4 -2.596 -2.603 7.281 1.00 0.00 C ATOM 57 CZ TYR A 4 -1.286 -3.076 7.174 1.00 0.00 C ATOM 58 OH TYR A 4 -0.736 -3.818 8.198 1.00 0.00 O ATOM 0 H TYR A 4 -2.580 1.580 4.687 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.041 -0.414 3.227 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -3.845 -0.157 4.357 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -3.495 -1.459 3.236 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.509 -1.841 4.098 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.172 -1.496 6.323 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.480 -3.170 5.947 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -3.175 -2.813 8.168 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.259 -3.223 8.813 1.00 0.00 H new ATOM 68 N LEU A 5 -1.738 -0.022 0.859 1.00 0.00 N ATOM 69 CA LEU A 5 -2.175 0.221 -0.538 1.00 0.00 C ATOM 70 C LEU A 5 -3.520 -0.476 -0.739 1.00 0.00 C ATOM 71 O LEU A 5 -4.077 -1.025 0.189 1.00 0.00 O ATOM 72 CB LEU A 5 -1.142 -0.352 -1.511 1.00 0.00 C ATOM 73 CG LEU A 5 0.271 0.117 -1.124 1.00 0.00 C ATOM 74 CD1 LEU A 5 1.195 -0.008 -2.335 1.00 0.00 C ATOM 75 CD2 LEU A 5 0.236 1.583 -0.671 1.00 0.00 C ATOM 0 H LEU A 5 -0.854 -0.521 0.960 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.271 1.290 -0.725 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.187 -1.441 -1.501 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.373 -0.033 -2.527 1.00 0.00 H new ATOM 0 HG LEU A 5 0.639 -0.504 -0.307 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.197 0.324 -2.064 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.232 -1.048 -2.658 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.815 0.611 -3.148 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.242 1.904 -0.400 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.137 2.206 -1.484 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.422 1.681 0.193 1.00 0.00 H new ATOM 87 N VAL A 6 -4.060 -0.461 -1.926 1.00 0.00 N ATOM 88 CA VAL A 6 -5.381 -1.128 -2.132 1.00 0.00 C ATOM 89 C VAL A 6 -5.553 -1.517 -3.610 1.00 0.00 C ATOM 90 O VAL A 6 -4.979 -0.911 -4.491 1.00 0.00 O ATOM 91 CB VAL A 6 -6.514 -0.159 -1.701 1.00 0.00 C ATOM 92 CG1 VAL A 6 -6.001 0.775 -0.602 1.00 0.00 C ATOM 93 CG2 VAL A 6 -6.974 0.695 -2.894 1.00 0.00 C ATOM 0 H VAL A 6 -3.653 -0.023 -2.753 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.428 -2.034 -1.528 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.352 -0.751 -1.334 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.798 1.455 -0.301 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.683 0.185 0.258 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.156 1.351 -0.979 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.769 1.369 -2.574 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.133 1.278 -3.270 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.347 0.044 -3.685 1.00 0.00 H new ATOM 103 N LYS A 7 -6.359 -2.511 -3.886 1.00 0.00 N ATOM 104 CA LYS A 7 -6.587 -2.918 -5.304 1.00 0.00 C ATOM 105 C LYS A 7 -7.206 -1.736 -6.053 1.00 0.00 C ATOM 106 O LYS A 7 -8.339 -1.367 -5.819 1.00 0.00 O ATOM 107 CB LYS A 7 -7.546 -4.110 -5.344 1.00 0.00 C ATOM 108 CG LYS A 7 -6.816 -5.340 -5.888 1.00 0.00 C ATOM 109 CD LYS A 7 -6.704 -6.398 -4.787 1.00 0.00 C ATOM 110 CE LYS A 7 -7.628 -7.572 -5.113 1.00 0.00 C ATOM 111 NZ LYS A 7 -7.002 -8.843 -4.648 1.00 0.00 N ATOM 0 H LYS A 7 -6.868 -3.057 -3.191 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.644 -3.204 -5.770 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.929 -4.315 -4.344 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -8.405 -3.877 -5.973 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.355 -5.747 -6.744 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.823 -5.060 -6.240 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.674 -6.744 -4.704 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.974 -5.966 -3.823 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.595 -7.432 -4.629 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.812 -7.616 -6.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.631 -9.641 -4.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.090 -8.977 -5.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.848 -8.799 -3.620 1.00 0.00 H new ATOM 125 N LYS A 8 -6.461 -1.129 -6.933 1.00 0.00 N ATOM 126 CA LYS A 8 -6.985 0.049 -7.686 1.00 0.00 C ATOM 127 C LYS A 8 -8.456 -0.148 -8.068 1.00 0.00 C ATOM 128 O LYS A 8 -9.297 0.672 -7.762 1.00 0.00 O ATOM 129 CB LYS A 8 -6.161 0.246 -8.958 1.00 0.00 C ATOM 130 CG LYS A 8 -6.048 1.740 -9.254 1.00 0.00 C ATOM 131 CD LYS A 8 -4.942 1.975 -10.282 1.00 0.00 C ATOM 132 CE LYS A 8 -5.468 2.875 -11.401 1.00 0.00 C ATOM 133 NZ LYS A 8 -4.755 4.183 -11.360 1.00 0.00 N ATOM 0 H LYS A 8 -5.505 -1.398 -7.166 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.907 0.926 -7.044 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.169 -0.189 -8.835 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.633 -0.269 -9.795 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.997 2.119 -9.633 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.829 2.287 -8.337 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.079 2.438 -9.804 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.606 1.024 -10.694 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.318 2.396 -12.369 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.541 3.029 -11.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.111 4.797 -12.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.920 4.640 -10.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.735 4.027 -11.491 1.00 0.00 H new ATOM 147 N SER A 9 -8.775 -1.215 -8.745 1.00 0.00 N ATOM 148 CA SER A 9 -10.192 -1.441 -9.154 1.00 0.00 C ATOM 149 C SER A 9 -11.105 -1.334 -7.933 1.00 0.00 C ATOM 150 O SER A 9 -11.711 -0.312 -7.682 1.00 0.00 O ATOM 151 CB SER A 9 -10.326 -2.832 -9.766 1.00 0.00 C ATOM 152 OG SER A 9 -9.486 -3.737 -9.061 1.00 0.00 O ATOM 0 H SER A 9 -8.118 -1.940 -9.033 1.00 0.00 H new ATOM 0 HA SER A 9 -10.481 -0.688 -9.887 1.00 0.00 H new ATOM 0 HB2 SER A 9 -11.362 -3.166 -9.716 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.049 -2.807 -10.820 1.00 0.00 H new ATOM 0 HG SER A 9 -9.570 -4.632 -9.450 1.00 0.00 H new ATOM 158 N ASP A 10 -11.205 -2.386 -7.176 1.00 0.00 N ATOM 159 CA ASP A 10 -12.076 -2.359 -5.969 1.00 0.00 C ATOM 160 C ASP A 10 -11.795 -3.598 -5.124 1.00 0.00 C ATOM 161 O ASP A 10 -12.688 -4.353 -4.790 1.00 0.00 O ATOM 162 CB ASP A 10 -13.547 -2.347 -6.393 1.00 0.00 C ATOM 163 CG ASP A 10 -13.803 -3.466 -7.407 1.00 0.00 C ATOM 164 OD1 ASP A 10 -13.128 -3.483 -8.423 1.00 0.00 O ATOM 165 OD2 ASP A 10 -14.671 -4.284 -7.151 1.00 0.00 O ATOM 0 H ASP A 10 -10.720 -3.268 -7.340 1.00 0.00 H new ATOM 0 HA ASP A 10 -11.867 -1.462 -5.386 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.188 -2.480 -5.521 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -13.801 -1.382 -6.831 1.00 0.00 H new ATOM 170 N GLY A 11 -10.556 -3.814 -4.778 1.00 0.00 N ATOM 171 CA GLY A 11 -10.207 -5.002 -3.957 1.00 0.00 C ATOM 172 C GLY A 11 -9.929 -4.560 -2.526 1.00 0.00 C ATOM 173 O GLY A 11 -8.862 -4.790 -1.991 1.00 0.00 O ATOM 0 H GLY A 11 -9.769 -3.216 -5.030 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -11.024 -5.724 -3.975 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -9.332 -5.501 -4.372 1.00 0.00 H new ATOM 177 N CYS A 12 -10.897 -3.938 -1.911 1.00 0.00 N ATOM 178 CA CYS A 12 -10.755 -3.466 -0.508 1.00 0.00 C ATOM 179 C CYS A 12 -9.295 -3.109 -0.189 1.00 0.00 C ATOM 180 O CYS A 12 -8.856 -2.002 -0.428 1.00 0.00 O ATOM 181 CB CYS A 12 -11.240 -4.567 0.410 1.00 0.00 C ATOM 182 SG CYS A 12 -12.966 -4.253 0.873 1.00 0.00 S ATOM 0 H CYS A 12 -11.802 -3.733 -2.335 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.349 -2.563 -0.364 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -11.156 -5.533 -0.088 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -10.616 -4.612 1.302 1.00 0.00 H new ATOM 187 N LYS A 13 -8.543 -4.029 0.360 1.00 0.00 N ATOM 188 CA LYS A 13 -7.120 -3.714 0.698 1.00 0.00 C ATOM 189 C LYS A 13 -6.168 -4.445 -0.255 1.00 0.00 C ATOM 190 O LYS A 13 -6.584 -5.076 -1.207 1.00 0.00 O ATOM 191 CB LYS A 13 -6.826 -4.150 2.135 1.00 0.00 C ATOM 192 CG LYS A 13 -6.956 -5.672 2.247 1.00 0.00 C ATOM 193 CD LYS A 13 -7.342 -6.047 3.682 1.00 0.00 C ATOM 194 CE LYS A 13 -7.183 -7.556 3.880 1.00 0.00 C ATOM 195 NZ LYS A 13 -8.317 -8.070 4.700 1.00 0.00 N ATOM 0 H LYS A 13 -8.848 -4.976 0.587 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.968 -2.639 0.597 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.822 -3.839 2.422 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.519 -3.664 2.822 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.710 -6.036 1.549 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.014 -6.149 1.976 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.713 -5.509 4.391 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.372 -5.751 3.881 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.160 -8.060 2.914 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.236 -7.771 4.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.210 -9.096 4.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.318 -7.597 5.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.214 -7.877 4.211 1.00 0.00 H new ATOM 209 N TYR A 14 -4.886 -4.361 0.004 1.00 0.00 N ATOM 210 CA TYR A 14 -3.889 -5.044 -0.870 1.00 0.00 C ATOM 211 C TYR A 14 -3.314 -6.250 -0.123 1.00 0.00 C ATOM 212 O TYR A 14 -2.894 -6.143 1.011 1.00 0.00 O ATOM 213 CB TYR A 14 -2.759 -4.064 -1.207 1.00 0.00 C ATOM 214 CG TYR A 14 -1.890 -4.637 -2.302 1.00 0.00 C ATOM 215 CD1 TYR A 14 -0.888 -5.562 -1.987 1.00 0.00 C ATOM 216 CD2 TYR A 14 -2.083 -4.239 -3.631 1.00 0.00 C ATOM 217 CE1 TYR A 14 -0.078 -6.089 -3.000 1.00 0.00 C ATOM 218 CE2 TYR A 14 -1.274 -4.767 -4.645 1.00 0.00 C ATOM 219 CZ TYR A 14 -0.272 -5.692 -4.329 1.00 0.00 C ATOM 220 OH TYR A 14 0.526 -6.211 -5.329 1.00 0.00 O ATOM 0 H TYR A 14 -4.488 -3.845 0.789 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.368 -5.377 -1.791 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.177 -3.109 -1.525 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.158 -3.869 -0.319 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.740 -5.869 -0.962 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.856 -3.525 -3.874 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.696 -6.802 -2.757 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.423 -4.461 -5.670 1.00 0.00 H new ATOM 0 HH TYR A 14 0.258 -5.831 -6.192 1.00 0.00 H new ATOM 230 N ASP A 15 -3.300 -7.398 -0.743 1.00 0.00 N ATOM 231 CA ASP A 15 -2.760 -8.605 -0.059 1.00 0.00 C ATOM 232 C ASP A 15 -1.287 -8.798 -0.429 1.00 0.00 C ATOM 233 O ASP A 15 -0.764 -8.148 -1.313 1.00 0.00 O ATOM 234 CB ASP A 15 -3.588 -9.838 -0.481 1.00 0.00 C ATOM 235 CG ASP A 15 -2.737 -11.118 -0.453 1.00 0.00 C ATOM 236 OD1 ASP A 15 -2.604 -11.694 0.614 1.00 0.00 O ATOM 237 OD2 ASP A 15 -2.235 -11.496 -1.501 1.00 0.00 O ATOM 0 H ASP A 15 -3.639 -7.552 -1.693 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.830 -8.479 1.021 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -4.442 -9.952 0.187 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.986 -9.685 -1.484 1.00 0.00 H new ATOM 242 N CYS A 16 -0.625 -9.698 0.242 1.00 0.00 N ATOM 243 CA CYS A 16 0.811 -9.961 -0.059 1.00 0.00 C ATOM 244 C CYS A 16 1.262 -11.231 0.686 1.00 0.00 C ATOM 245 O CYS A 16 1.235 -11.301 1.897 1.00 0.00 O ATOM 246 CB CYS A 16 1.651 -8.713 0.329 1.00 0.00 C ATOM 247 SG CYS A 16 2.607 -8.951 1.868 1.00 0.00 S ATOM 0 H CYS A 16 -1.019 -10.267 0.991 1.00 0.00 H new ATOM 0 HA CYS A 16 0.959 -10.138 -1.124 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.336 -8.474 -0.485 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.987 -7.857 0.448 1.00 0.00 H new ATOM 252 N PHE A 17 1.656 -12.243 -0.039 1.00 0.00 N ATOM 253 CA PHE A 17 2.085 -13.510 0.616 1.00 0.00 C ATOM 254 C PHE A 17 3.588 -13.478 0.875 1.00 0.00 C ATOM 255 O PHE A 17 4.042 -13.663 1.988 1.00 0.00 O ATOM 256 CB PHE A 17 1.762 -14.692 -0.299 1.00 0.00 C ATOM 257 CG PHE A 17 2.294 -15.958 0.319 1.00 0.00 C ATOM 258 CD1 PHE A 17 3.632 -16.321 0.124 1.00 0.00 C ATOM 259 CD2 PHE A 17 1.455 -16.766 1.093 1.00 0.00 C ATOM 260 CE1 PHE A 17 4.130 -17.492 0.702 1.00 0.00 C ATOM 261 CE2 PHE A 17 1.955 -17.938 1.673 1.00 0.00 C ATOM 262 CZ PHE A 17 3.291 -18.301 1.477 1.00 0.00 C ATOM 0 H PHE A 17 1.699 -12.246 -1.058 1.00 0.00 H new ATOM 0 HA PHE A 17 1.555 -13.618 1.562 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.685 -14.770 -0.446 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.207 -14.538 -1.282 1.00 0.00 H new ATOM 0 HD1 PHE A 17 4.279 -15.696 -0.473 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.423 -16.486 1.243 1.00 0.00 H new ATOM 0 HE1 PHE A 17 5.162 -17.773 0.551 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.308 -18.562 2.272 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.676 -19.206 1.924 1.00 0.00 H new ATOM 272 N TRP A 18 4.366 -13.247 -0.144 1.00 0.00 N ATOM 273 CA TRP A 18 5.830 -13.207 0.038 1.00 0.00 C ATOM 274 C TRP A 18 6.189 -12.061 0.987 1.00 0.00 C ATOM 275 O TRP A 18 6.333 -10.926 0.580 1.00 0.00 O ATOM 276 CB TRP A 18 6.485 -12.982 -1.320 1.00 0.00 C ATOM 277 CG TRP A 18 7.868 -13.521 -1.309 1.00 0.00 C ATOM 278 CD1 TRP A 18 8.950 -12.865 -1.763 1.00 0.00 C ATOM 279 CD2 TRP A 18 8.338 -14.816 -0.840 1.00 0.00 C ATOM 280 NE1 TRP A 18 10.065 -13.667 -1.594 1.00 0.00 N ATOM 281 CE2 TRP A 18 9.736 -14.882 -1.028 1.00 0.00 C ATOM 282 CE3 TRP A 18 7.691 -15.929 -0.269 1.00 0.00 C ATOM 283 CZ2 TRP A 18 10.471 -16.008 -0.667 1.00 0.00 C ATOM 284 CZ3 TRP A 18 8.429 -17.069 0.096 1.00 0.00 C ATOM 285 CH2 TRP A 18 9.817 -17.106 -0.102 1.00 0.00 C ATOM 0 H TRP A 18 4.043 -13.084 -1.098 1.00 0.00 H new ATOM 0 HA TRP A 18 6.184 -14.146 0.464 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.901 -13.470 -2.100 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.502 -11.917 -1.553 1.00 0.00 H new ATOM 0 HD1 TRP A 18 8.949 -11.873 -2.190 1.00 0.00 H new ATOM 0 HE1 TRP A 18 11.012 -13.394 -1.855 1.00 0.00 H new ATOM 0 HE3 TRP A 18 6.623 -15.907 -0.111 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 11.539 -16.033 -0.823 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.925 -17.920 0.531 1.00 0.00 H new ATOM 0 HH2 TRP A 18 10.380 -17.983 0.182 1.00 0.00 H new ATOM 296 N LEU A 19 6.329 -12.351 2.252 1.00 0.00 N ATOM 297 CA LEU A 19 6.675 -11.283 3.233 1.00 0.00 C ATOM 298 C LEU A 19 8.127 -10.846 3.024 1.00 0.00 C ATOM 299 O LEU A 19 9.024 -11.660 2.936 1.00 0.00 O ATOM 300 CB LEU A 19 6.504 -11.825 4.655 1.00 0.00 C ATOM 301 CG LEU A 19 5.185 -12.595 4.759 1.00 0.00 C ATOM 302 CD1 LEU A 19 5.468 -14.022 5.222 1.00 0.00 C ATOM 303 CD2 LEU A 19 4.273 -11.907 5.773 1.00 0.00 C ATOM 0 H LEU A 19 6.218 -13.284 2.649 1.00 0.00 H new ATOM 0 HA LEU A 19 6.016 -10.427 3.087 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.339 -12.479 4.908 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.514 -11.003 5.371 1.00 0.00 H new ATOM 0 HG LEU A 19 4.697 -12.615 3.784 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.530 -14.573 5.297 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.122 -14.515 4.503 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.954 -13.998 6.197 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.334 -12.455 5.848 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.761 -11.889 6.748 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.073 -10.886 5.448 1.00 0.00 H new ATOM 315 N GLY A 20 8.364 -9.566 2.940 1.00 0.00 N ATOM 316 CA GLY A 20 9.755 -9.075 2.733 1.00 0.00 C ATOM 317 C GLY A 20 9.727 -7.566 2.485 1.00 0.00 C ATOM 318 O GLY A 20 8.687 -6.990 2.234 1.00 0.00 O ATOM 0 H GLY A 20 7.653 -8.838 3.006 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.366 -9.300 3.607 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.211 -9.586 1.885 1.00 0.00 H new ATOM 322 N LYS A 21 10.859 -6.920 2.548 1.00 0.00 N ATOM 323 CA LYS A 21 10.889 -5.449 2.308 1.00 0.00 C ATOM 324 C LYS A 21 11.305 -5.183 0.862 1.00 0.00 C ATOM 325 O LYS A 21 12.181 -4.388 0.591 1.00 0.00 O ATOM 326 CB LYS A 21 11.895 -4.791 3.257 1.00 0.00 C ATOM 327 CG LYS A 21 11.696 -5.333 4.675 1.00 0.00 C ATOM 328 CD LYS A 21 13.001 -5.960 5.170 1.00 0.00 C ATOM 329 CE LYS A 21 13.869 -4.883 5.824 1.00 0.00 C ATOM 330 NZ LYS A 21 14.873 -5.525 6.720 1.00 0.00 N ATOM 0 H LYS A 21 11.763 -7.346 2.755 1.00 0.00 H new ATOM 0 HA LYS A 21 9.898 -5.032 2.489 1.00 0.00 H new ATOM 0 HB2 LYS A 21 12.912 -4.991 2.920 1.00 0.00 H new ATOM 0 HB3 LYS A 21 11.763 -3.709 3.249 1.00 0.00 H new ATOM 0 HG2 LYS A 21 11.390 -4.528 5.344 1.00 0.00 H new ATOM 0 HG3 LYS A 21 10.898 -6.075 4.683 1.00 0.00 H new ATOM 0 HD2 LYS A 21 12.787 -6.754 5.886 1.00 0.00 H new ATOM 0 HD3 LYS A 21 13.536 -6.417 4.338 1.00 0.00 H new ATOM 0 HE2 LYS A 21 14.374 -4.294 5.058 1.00 0.00 H new ATOM 0 HE3 LYS A 21 13.245 -4.195 6.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 15.462 -4.791 7.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 14.382 -6.068 7.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 15.476 -6.164 6.164 1.00 0.00 H new ATOM 344 N ASN A 22 10.679 -5.845 -0.068 1.00 0.00 N ATOM 345 CA ASN A 22 11.028 -5.639 -1.502 1.00 0.00 C ATOM 346 C ASN A 22 9.877 -6.125 -2.373 1.00 0.00 C ATOM 347 O ASN A 22 10.074 -6.799 -3.365 1.00 0.00 O ATOM 348 CB ASN A 22 12.295 -6.429 -1.842 1.00 0.00 C ATOM 349 CG ASN A 22 12.266 -7.772 -1.112 1.00 0.00 C ATOM 350 OD1 ASN A 22 13.075 -8.022 -0.241 1.00 0.00 O ATOM 351 ND2 ASN A 22 11.358 -8.653 -1.433 1.00 0.00 N ATOM 0 H ASN A 22 9.937 -6.524 0.103 1.00 0.00 H new ATOM 0 HA ASN A 22 11.205 -4.579 -1.685 1.00 0.00 H new ATOM 0 HB2 ASN A 22 12.360 -6.589 -2.918 1.00 0.00 H new ATOM 0 HB3 ASN A 22 13.179 -5.863 -1.550 1.00 0.00 H new ATOM 0 HD21 ASN A 22 11.327 -9.552 -0.952 1.00 0.00 H new ATOM 0 HD22 ASN A 22 10.679 -8.442 -2.164 1.00 0.00 H new ATOM 358 N GLU A 23 8.678 -5.787 -2.009 1.00 0.00 N ATOM 359 CA GLU A 23 7.504 -6.228 -2.812 1.00 0.00 C ATOM 360 C GLU A 23 7.072 -5.096 -3.743 1.00 0.00 C ATOM 361 O GLU A 23 7.679 -4.043 -3.778 1.00 0.00 O ATOM 362 CB GLU A 23 6.352 -6.590 -1.873 1.00 0.00 C ATOM 363 CG GLU A 23 5.567 -7.764 -2.461 1.00 0.00 C ATOM 364 CD GLU A 23 6.035 -9.065 -1.808 1.00 0.00 C ATOM 365 OE1 GLU A 23 7.167 -9.104 -1.355 1.00 0.00 O ATOM 366 OE2 GLU A 23 5.253 -10.001 -1.774 1.00 0.00 O ATOM 0 H GLU A 23 8.456 -5.223 -1.189 1.00 0.00 H new ATOM 0 HA GLU A 23 7.774 -7.101 -3.405 1.00 0.00 H new ATOM 0 HB2 GLU A 23 6.740 -6.854 -0.889 1.00 0.00 H new ATOM 0 HB3 GLU A 23 5.695 -5.731 -1.737 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.499 -7.623 -2.292 1.00 0.00 H new ATOM 0 HG3 GLU A 23 5.716 -7.811 -3.540 1.00 0.00 H new ATOM 373 N HIS A 24 6.027 -5.298 -4.499 1.00 0.00 N ATOM 374 CA HIS A 24 5.566 -4.224 -5.419 1.00 0.00 C ATOM 375 C HIS A 24 5.130 -3.018 -4.591 1.00 0.00 C ATOM 376 O HIS A 24 5.009 -1.919 -5.092 1.00 0.00 O ATOM 377 CB HIS A 24 4.383 -4.725 -6.251 1.00 0.00 C ATOM 378 CG HIS A 24 4.483 -4.168 -7.645 1.00 0.00 C ATOM 379 ND1 HIS A 24 5.672 -4.167 -8.355 1.00 0.00 N ATOM 380 CD2 HIS A 24 3.553 -3.586 -8.471 1.00 0.00 C ATOM 381 CE1 HIS A 24 5.428 -3.601 -9.552 1.00 0.00 C ATOM 382 NE2 HIS A 24 4.151 -3.230 -9.674 1.00 0.00 N ATOM 0 H HIS A 24 5.476 -6.156 -4.518 1.00 0.00 H new ATOM 0 HA HIS A 24 6.378 -3.943 -6.089 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.381 -5.815 -6.282 1.00 0.00 H new ATOM 0 HB3 HIS A 24 3.444 -4.417 -5.791 1.00 0.00 H new ATOM 0 HD2 HIS A 24 2.514 -3.429 -8.223 1.00 0.00 H new ATOM 0 HE1 HIS A 24 6.174 -3.464 -10.320 1.00 0.00 H new ATOM 0 HE2 HIS A 24 3.710 -2.782 -10.477 1.00 0.00 H new ATOM 390 N CYS A 25 4.897 -3.216 -3.323 1.00 0.00 N ATOM 391 CA CYS A 25 4.471 -2.082 -2.456 1.00 0.00 C ATOM 392 C CYS A 25 5.691 -1.248 -2.083 1.00 0.00 C ATOM 393 O CYS A 25 5.594 -0.069 -1.818 1.00 0.00 O ATOM 394 CB CYS A 25 3.825 -2.626 -1.183 1.00 0.00 C ATOM 395 SG CYS A 25 2.033 -2.707 -1.408 1.00 0.00 S ATOM 0 H CYS A 25 4.983 -4.115 -2.849 1.00 0.00 H new ATOM 0 HA CYS A 25 3.752 -1.464 -2.994 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.219 -3.616 -0.956 1.00 0.00 H new ATOM 0 HB3 CYS A 25 4.068 -1.985 -0.336 1.00 0.00 H new ATOM 400 N ASN A 26 6.840 -1.858 -2.057 1.00 0.00 N ATOM 401 CA ASN A 26 8.078 -1.115 -1.699 1.00 0.00 C ATOM 402 C ASN A 26 8.417 -0.112 -2.808 1.00 0.00 C ATOM 403 O ASN A 26 8.418 1.084 -2.597 1.00 0.00 O ATOM 404 CB ASN A 26 9.228 -2.112 -1.541 1.00 0.00 C ATOM 405 CG ASN A 26 9.553 -2.291 -0.056 1.00 0.00 C ATOM 406 OD1 ASN A 26 10.445 -1.650 0.462 1.00 0.00 O ATOM 407 ND2 ASN A 26 8.859 -3.141 0.655 1.00 0.00 N ATOM 0 H ASN A 26 6.976 -2.846 -2.270 1.00 0.00 H new ATOM 0 HA ASN A 26 7.926 -0.575 -0.764 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.954 -3.071 -1.982 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.108 -1.755 -2.076 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.067 -3.266 1.646 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.110 -3.679 0.219 1.00 0.00 H new ATOM 414 N THR A 27 8.712 -0.594 -3.986 1.00 0.00 N ATOM 415 CA THR A 27 9.062 0.326 -5.109 1.00 0.00 C ATOM 416 C THR A 27 7.967 1.387 -5.282 1.00 0.00 C ATOM 417 O THR A 27 8.223 2.484 -5.733 1.00 0.00 O ATOM 418 CB THR A 27 9.195 -0.485 -6.401 1.00 0.00 C ATOM 419 OG1 THR A 27 9.472 0.392 -7.487 1.00 0.00 O ATOM 420 CG2 THR A 27 7.891 -1.240 -6.668 1.00 0.00 C ATOM 0 H THR A 27 8.726 -1.587 -4.220 1.00 0.00 H new ATOM 0 HA THR A 27 10.005 0.824 -4.885 1.00 0.00 H new ATOM 0 HB THR A 27 10.011 -1.200 -6.298 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.559 -0.128 -8.313 1.00 0.00 H new ATOM 0 HG21 THR A 27 7.986 -1.817 -7.588 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.684 -1.914 -5.837 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.072 -0.528 -6.770 1.00 0.00 H new ATOM 428 N GLU A 28 6.751 1.068 -4.931 1.00 0.00 N ATOM 429 CA GLU A 28 5.646 2.060 -5.081 1.00 0.00 C ATOM 430 C GLU A 28 5.757 3.127 -3.989 1.00 0.00 C ATOM 431 O GLU A 28 5.583 4.305 -4.236 1.00 0.00 O ATOM 432 CB GLU A 28 4.300 1.343 -4.953 1.00 0.00 C ATOM 433 CG GLU A 28 3.619 1.282 -6.323 1.00 0.00 C ATOM 434 CD GLU A 28 3.801 -0.116 -6.918 1.00 0.00 C ATOM 435 OE1 GLU A 28 3.237 -1.049 -6.368 1.00 0.00 O ATOM 436 OE2 GLU A 28 4.501 -0.232 -7.910 1.00 0.00 O ATOM 0 H GLU A 28 6.474 0.164 -4.547 1.00 0.00 H new ATOM 0 HA GLU A 28 5.719 2.535 -6.059 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.449 0.336 -4.564 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.663 1.868 -4.242 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.558 1.512 -6.225 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.048 2.031 -6.988 1.00 0.00 H new ATOM 443 N CYS A 29 6.039 2.723 -2.783 1.00 0.00 N ATOM 444 CA CYS A 29 6.156 3.707 -1.672 1.00 0.00 C ATOM 445 C CYS A 29 7.229 4.742 -2.016 1.00 0.00 C ATOM 446 O CYS A 29 7.261 5.826 -1.465 1.00 0.00 O ATOM 447 CB CYS A 29 6.544 2.972 -0.386 1.00 0.00 C ATOM 448 SG CYS A 29 5.184 1.889 0.123 1.00 0.00 S ATOM 0 H CYS A 29 6.194 1.750 -2.518 1.00 0.00 H new ATOM 0 HA CYS A 29 5.201 4.213 -1.529 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.449 2.386 -0.548 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.766 3.690 0.403 1.00 0.00 H new ATOM 453 N LYS A 30 8.110 4.419 -2.921 1.00 0.00 N ATOM 454 CA LYS A 30 9.178 5.387 -3.296 1.00 0.00 C ATOM 455 C LYS A 30 8.695 6.258 -4.455 1.00 0.00 C ATOM 456 O LYS A 30 9.148 7.372 -4.637 1.00 0.00 O ATOM 457 CB LYS A 30 10.432 4.623 -3.721 1.00 0.00 C ATOM 458 CG LYS A 30 11.650 5.206 -3.005 1.00 0.00 C ATOM 459 CD LYS A 30 12.921 4.550 -3.545 1.00 0.00 C ATOM 460 CE LYS A 30 13.764 5.595 -4.272 1.00 0.00 C ATOM 461 NZ LYS A 30 14.905 4.925 -4.952 1.00 0.00 N ATOM 0 H LYS A 30 8.137 3.528 -3.417 1.00 0.00 H new ATOM 0 HA LYS A 30 9.410 6.020 -2.439 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.326 3.565 -3.479 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.564 4.691 -4.801 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.692 6.285 -3.156 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.569 5.038 -1.931 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.492 4.111 -2.727 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.663 3.738 -4.225 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.153 6.127 -5.002 1.00 0.00 H new ATOM 0 HE3 LYS A 30 14.133 6.337 -3.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 15.480 5.636 -5.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 15.492 4.436 -4.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.542 4.233 -5.639 1.00 0.00 H new ATOM 475 N ALA A 31 7.782 5.763 -5.243 1.00 0.00 N ATOM 476 CA ALA A 31 7.272 6.564 -6.392 1.00 0.00 C ATOM 477 C ALA A 31 6.754 7.910 -5.888 1.00 0.00 C ATOM 478 O ALA A 31 6.942 8.271 -4.744 1.00 0.00 O ATOM 479 CB ALA A 31 6.132 5.807 -7.073 1.00 0.00 C ATOM 0 H ALA A 31 7.366 4.837 -5.141 1.00 0.00 H new ATOM 0 HA ALA A 31 8.080 6.729 -7.105 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.758 6.392 -7.913 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.498 4.846 -7.434 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.326 5.643 -6.358 1.00 0.00 H new ATOM 485 N LYS A 32 6.102 8.654 -6.735 1.00 0.00 N ATOM 486 CA LYS A 32 5.570 9.977 -6.304 1.00 0.00 C ATOM 487 C LYS A 32 4.098 9.831 -5.917 1.00 0.00 C ATOM 488 O LYS A 32 3.488 10.746 -5.397 1.00 0.00 O ATOM 489 CB LYS A 32 5.696 10.979 -7.453 1.00 0.00 C ATOM 490 CG LYS A 32 4.667 10.646 -8.535 1.00 0.00 C ATOM 491 CD LYS A 32 3.608 11.748 -8.592 1.00 0.00 C ATOM 492 CE LYS A 32 2.891 11.690 -9.942 1.00 0.00 C ATOM 493 NZ LYS A 32 1.628 12.477 -9.874 1.00 0.00 N ATOM 0 H LYS A 32 5.914 8.405 -7.706 1.00 0.00 H new ATOM 0 HA LYS A 32 6.140 10.335 -5.447 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.537 11.993 -7.085 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.702 10.945 -7.870 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.160 10.551 -9.503 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.197 9.686 -8.321 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.891 11.622 -7.781 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.074 12.724 -8.456 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.537 12.088 -10.725 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.672 10.655 -10.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.143 12.435 -10.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.010 12.079 -9.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.848 13.467 -9.643 1.00 0.00 H new ATOM 507 N ASN A 33 3.523 8.689 -6.170 1.00 0.00 N ATOM 508 CA ASN A 33 2.090 8.483 -5.821 1.00 0.00 C ATOM 509 C ASN A 33 1.976 8.139 -4.330 1.00 0.00 C ATOM 510 O ASN A 33 0.900 8.129 -3.766 1.00 0.00 O ATOM 511 CB ASN A 33 1.511 7.345 -6.683 1.00 0.00 C ATOM 512 CG ASN A 33 1.837 5.980 -6.064 1.00 0.00 C ATOM 513 OD1 ASN A 33 2.998 5.791 -5.502 1.00 0.00 O flip ATOM 514 ND2 ASN A 33 1.023 5.079 -6.091 1.00 0.00 N flip ATOM 0 H ASN A 33 3.984 7.889 -6.604 1.00 0.00 H new ATOM 0 HA ASN A 33 1.524 9.394 -6.017 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.431 7.462 -6.771 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.921 7.400 -7.691 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.114 5.226 -6.530 1.00 0.00 H new ATOM 0 HD22 ASN A 33 1.248 4.176 -5.674 1.00 0.00 H new ATOM 521 N GLN A 34 3.081 7.859 -3.690 1.00 0.00 N ATOM 522 CA GLN A 34 3.041 7.520 -2.237 1.00 0.00 C ATOM 523 C GLN A 34 3.712 8.633 -1.431 1.00 0.00 C ATOM 524 O GLN A 34 3.182 9.105 -0.445 1.00 0.00 O ATOM 525 CB GLN A 34 3.790 6.208 -1.997 1.00 0.00 C ATOM 526 CG GLN A 34 2.844 5.179 -1.374 1.00 0.00 C ATOM 527 CD GLN A 34 1.543 5.126 -2.172 1.00 0.00 C ATOM 528 OE1 GLN A 34 0.611 5.855 -1.890 1.00 0.00 O ATOM 529 NE2 GLN A 34 1.436 4.285 -3.167 1.00 0.00 N ATOM 0 H GLN A 34 4.010 7.850 -4.111 1.00 0.00 H new ATOM 0 HA GLN A 34 2.003 7.414 -1.922 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.187 5.828 -2.938 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.641 6.379 -1.338 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.316 4.196 -1.364 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.635 5.443 -0.337 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.217 3.673 -3.404 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.571 4.240 -3.706 1.00 0.00 H new ATOM 538 N GLY A 35 4.879 9.051 -1.837 1.00 0.00 N ATOM 539 CA GLY A 35 5.586 10.126 -1.087 1.00 0.00 C ATOM 540 C GLY A 35 6.564 9.488 -0.099 1.00 0.00 C ATOM 541 O GLY A 35 7.724 9.850 -0.036 1.00 0.00 O ATOM 0 H GLY A 35 5.373 8.695 -2.655 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.121 10.777 -1.778 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.867 10.749 -0.555 1.00 0.00 H new ATOM 545 N GLY A 36 6.106 8.535 0.670 1.00 0.00 N ATOM 546 CA GLY A 36 7.005 7.867 1.653 1.00 0.00 C ATOM 547 C GLY A 36 8.269 7.385 0.941 1.00 0.00 C ATOM 548 O GLY A 36 8.477 7.651 -0.226 1.00 0.00 O ATOM 0 H GLY A 36 5.146 8.191 0.659 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.267 8.560 2.452 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.492 7.024 2.117 1.00 0.00 H new ATOM 552 N SER A 37 9.119 6.676 1.636 1.00 0.00 N ATOM 553 CA SER A 37 10.371 6.184 0.996 1.00 0.00 C ATOM 554 C SER A 37 10.472 4.664 1.150 1.00 0.00 C ATOM 555 O SER A 37 10.469 3.933 0.179 1.00 0.00 O ATOM 556 CB SER A 37 11.576 6.842 1.665 1.00 0.00 C ATOM 557 OG SER A 37 11.419 6.780 3.077 1.00 0.00 O ATOM 0 H SER A 37 9.000 6.418 2.616 1.00 0.00 H new ATOM 0 HA SER A 37 10.355 6.438 -0.064 1.00 0.00 H new ATOM 0 HB2 SER A 37 12.494 6.336 1.367 1.00 0.00 H new ATOM 0 HB3 SER A 37 11.665 7.879 1.342 1.00 0.00 H new ATOM 0 HG SER A 37 12.191 7.200 3.511 1.00 0.00 H new ATOM 563 N TYR A 38 10.576 4.180 2.359 1.00 0.00 N ATOM 564 CA TYR A 38 10.693 2.706 2.559 1.00 0.00 C ATOM 565 C TYR A 38 9.388 2.139 3.124 1.00 0.00 C ATOM 566 O TYR A 38 8.470 2.862 3.455 1.00 0.00 O ATOM 567 CB TYR A 38 11.841 2.413 3.527 1.00 0.00 C ATOM 568 CG TYR A 38 13.041 1.925 2.746 1.00 0.00 C ATOM 569 CD1 TYR A 38 13.167 0.567 2.428 1.00 0.00 C ATOM 570 CD2 TYR A 38 14.024 2.833 2.338 1.00 0.00 C ATOM 571 CE1 TYR A 38 14.277 0.119 1.702 1.00 0.00 C ATOM 572 CE2 TYR A 38 15.134 2.385 1.610 1.00 0.00 C ATOM 573 CZ TYR A 38 15.259 1.028 1.292 1.00 0.00 C ATOM 574 OH TYR A 38 16.350 0.586 0.573 1.00 0.00 O ATOM 0 H TYR A 38 10.585 4.738 3.213 1.00 0.00 H new ATOM 0 HA TYR A 38 10.893 2.234 1.597 1.00 0.00 H new ATOM 0 HB2 TYR A 38 12.098 3.312 4.087 1.00 0.00 H new ATOM 0 HB3 TYR A 38 11.536 1.661 4.254 1.00 0.00 H new ATOM 0 HD1 TYR A 38 12.408 -0.134 2.743 1.00 0.00 H new ATOM 0 HD2 TYR A 38 13.927 3.880 2.584 1.00 0.00 H new ATOM 0 HE1 TYR A 38 14.376 -0.928 1.458 1.00 0.00 H new ATOM 0 HE2 TYR A 38 15.892 3.086 1.295 1.00 0.00 H new ATOM 0 HH TYR A 38 16.935 1.345 0.367 1.00 0.00 H new ATOM 584 N GLY A 39 9.306 0.841 3.229 1.00 0.00 N ATOM 585 CA GLY A 39 8.073 0.199 3.765 1.00 0.00 C ATOM 586 C GLY A 39 8.257 -1.318 3.723 1.00 0.00 C ATOM 587 O GLY A 39 9.301 -1.808 3.339 1.00 0.00 O ATOM 0 H GLY A 39 10.047 0.192 2.964 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.888 0.530 4.787 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.206 0.492 3.173 1.00 0.00 H new ATOM 591 N TYR A 40 7.266 -2.074 4.107 1.00 0.00 N ATOM 592 CA TYR A 40 7.427 -3.560 4.074 1.00 0.00 C ATOM 593 C TYR A 40 6.065 -4.233 3.959 1.00 0.00 C ATOM 594 O TYR A 40 5.078 -3.615 3.614 1.00 0.00 O ATOM 595 CB TYR A 40 8.110 -4.034 5.359 1.00 0.00 C ATOM 596 CG TYR A 40 7.257 -3.662 6.549 1.00 0.00 C ATOM 597 CD1 TYR A 40 7.124 -2.320 6.925 1.00 0.00 C ATOM 598 CD2 TYR A 40 6.593 -4.661 7.274 1.00 0.00 C ATOM 599 CE1 TYR A 40 6.326 -1.976 8.025 1.00 0.00 C ATOM 600 CE2 TYR A 40 5.797 -4.318 8.374 1.00 0.00 C ATOM 601 CZ TYR A 40 5.663 -2.974 8.748 1.00 0.00 C ATOM 602 OH TYR A 40 4.878 -2.633 9.828 1.00 0.00 O ATOM 0 H TYR A 40 6.362 -1.736 4.438 1.00 0.00 H new ATOM 0 HA TYR A 40 8.037 -3.826 3.211 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.259 -5.113 5.328 1.00 0.00 H new ATOM 0 HB3 TYR A 40 9.096 -3.579 5.449 1.00 0.00 H new ATOM 0 HD1 TYR A 40 7.636 -1.550 6.368 1.00 0.00 H new ATOM 0 HD2 TYR A 40 6.695 -5.696 6.984 1.00 0.00 H new ATOM 0 HE1 TYR A 40 6.223 -0.941 8.315 1.00 0.00 H new ATOM 0 HE2 TYR A 40 5.287 -5.088 8.933 1.00 0.00 H new ATOM 0 HH TYR A 40 4.502 -1.739 9.690 1.00 0.00 H new ATOM 612 N CYS A 41 6.005 -5.503 4.252 1.00 0.00 N ATOM 613 CA CYS A 41 4.709 -6.223 4.167 1.00 0.00 C ATOM 614 C CYS A 41 4.262 -6.558 5.594 1.00 0.00 C ATOM 615 O CYS A 41 5.055 -6.959 6.421 1.00 0.00 O ATOM 616 CB CYS A 41 4.886 -7.510 3.350 1.00 0.00 C ATOM 617 SG CYS A 41 3.890 -7.390 1.839 1.00 0.00 S ATOM 0 H CYS A 41 6.799 -6.071 4.546 1.00 0.00 H new ATOM 0 HA CYS A 41 3.958 -5.605 3.675 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.937 -7.655 3.098 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.577 -8.375 3.937 1.00 0.00 H new ATOM 622 N TYR A 42 3.012 -6.375 5.895 1.00 0.00 N ATOM 623 CA TYR A 42 2.528 -6.658 7.278 1.00 0.00 C ATOM 624 C TYR A 42 1.789 -7.988 7.319 1.00 0.00 C ATOM 625 O TYR A 42 0.615 -8.036 7.620 1.00 0.00 O ATOM 626 CB TYR A 42 1.592 -5.554 7.720 1.00 0.00 C ATOM 627 CG TYR A 42 1.317 -5.683 9.200 1.00 0.00 C ATOM 628 CD1 TYR A 42 2.253 -5.214 10.130 1.00 0.00 C ATOM 629 CD2 TYR A 42 0.125 -6.267 9.640 1.00 0.00 C ATOM 630 CE1 TYR A 42 1.994 -5.331 11.501 1.00 0.00 C ATOM 631 CE2 TYR A 42 -0.134 -6.384 11.011 1.00 0.00 C ATOM 632 CZ TYR A 42 0.801 -5.915 11.941 1.00 0.00 C ATOM 633 OH TYR A 42 0.546 -6.028 13.292 1.00 0.00 O ATOM 0 H TYR A 42 2.300 -6.041 5.246 1.00 0.00 H new ATOM 0 HA TYR A 42 3.387 -6.708 7.947 1.00 0.00 H new ATOM 0 HB2 TYR A 42 2.035 -4.581 7.506 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.658 -5.610 7.160 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.173 -4.763 9.790 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -0.596 -6.628 8.922 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.715 -4.970 12.219 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -1.054 -6.836 11.351 1.00 0.00 H new ATOM 0 HH TYR A 42 -0.326 -6.455 13.426 1.00 0.00 H new ATOM 643 N ALA A 43 2.474 -9.064 7.023 1.00 0.00 N ATOM 644 CA ALA A 43 1.831 -10.409 7.039 1.00 0.00 C ATOM 645 C ALA A 43 1.130 -10.638 5.718 1.00 0.00 C ATOM 646 O ALA A 43 1.383 -11.597 5.017 1.00 0.00 O ATOM 647 CB ALA A 43 0.821 -10.492 8.192 1.00 0.00 C ATOM 0 H ALA A 43 3.462 -9.065 6.769 1.00 0.00 H new ATOM 0 HA ALA A 43 2.591 -11.176 7.185 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.355 -11.477 8.197 1.00 0.00 H new ATOM 0 HB2 ALA A 43 1.336 -10.329 9.139 1.00 0.00 H new ATOM 0 HB3 ALA A 43 0.054 -9.729 8.060 1.00 0.00 H new ATOM 653 N PHE A 44 0.262 -9.753 5.376 1.00 0.00 N ATOM 654 CA PHE A 44 -0.480 -9.875 4.097 1.00 0.00 C ATOM 655 C PHE A 44 -1.014 -8.493 3.673 1.00 0.00 C ATOM 656 O PHE A 44 -1.890 -8.390 2.845 1.00 0.00 O ATOM 657 CB PHE A 44 -1.635 -10.866 4.276 1.00 0.00 C ATOM 658 CG PHE A 44 -1.066 -12.206 4.688 1.00 0.00 C ATOM 659 CD1 PHE A 44 -0.650 -13.124 3.714 1.00 0.00 C ATOM 660 CD2 PHE A 44 -0.937 -12.521 6.045 1.00 0.00 C ATOM 661 CE1 PHE A 44 -0.108 -14.358 4.099 1.00 0.00 C ATOM 662 CE2 PHE A 44 -0.394 -13.753 6.430 1.00 0.00 C ATOM 663 CZ PHE A 44 0.020 -14.671 5.459 1.00 0.00 C ATOM 0 H PHE A 44 0.025 -8.932 5.933 1.00 0.00 H new ATOM 0 HA PHE A 44 0.186 -10.244 3.316 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.331 -10.502 5.032 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.196 -10.964 3.347 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.747 -12.880 2.666 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -1.256 -11.814 6.796 1.00 0.00 H new ATOM 0 HE1 PHE A 44 0.210 -15.067 3.349 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -0.295 -13.995 7.478 1.00 0.00 H new ATOM 0 HZ PHE A 44 0.438 -15.621 5.757 1.00 0.00 H new ATOM 673 N ALA A 45 -0.475 -7.431 4.225 1.00 0.00 N ATOM 674 CA ALA A 45 -0.940 -6.061 3.833 1.00 0.00 C ATOM 675 C ALA A 45 0.277 -5.135 3.780 1.00 0.00 C ATOM 676 O ALA A 45 0.862 -4.817 4.787 1.00 0.00 O ATOM 677 CB ALA A 45 -1.948 -5.537 4.859 1.00 0.00 C ATOM 0 H ALA A 45 0.264 -7.453 4.928 1.00 0.00 H new ATOM 0 HA ALA A 45 -1.426 -6.097 2.858 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -2.281 -4.541 4.566 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.806 -6.208 4.902 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.476 -5.488 5.840 1.00 0.00 H new ATOM 683 N CYS A 46 0.680 -4.724 2.609 1.00 0.00 N ATOM 684 CA CYS A 46 1.893 -3.849 2.504 1.00 0.00 C ATOM 685 C CYS A 46 1.522 -2.364 2.537 1.00 0.00 C ATOM 686 O CYS A 46 0.610 -1.920 1.869 1.00 0.00 O ATOM 687 CB CYS A 46 2.629 -4.146 1.192 1.00 0.00 C ATOM 688 SG CYS A 46 1.443 -4.195 -0.181 1.00 0.00 S ATOM 0 H CYS A 46 0.229 -4.952 1.723 1.00 0.00 H new ATOM 0 HA CYS A 46 2.533 -4.065 3.360 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.383 -3.381 1.006 1.00 0.00 H new ATOM 0 HB3 CYS A 46 3.153 -5.099 1.266 1.00 0.00 H new ATOM 693 N TRP A 47 2.262 -1.591 3.292 1.00 0.00 N ATOM 694 CA TRP A 47 2.008 -0.124 3.364 1.00 0.00 C ATOM 695 C TRP A 47 3.359 0.604 3.444 1.00 0.00 C ATOM 696 O TRP A 47 4.408 -0.019 3.478 1.00 0.00 O ATOM 697 CB TRP A 47 1.156 0.221 4.601 1.00 0.00 C ATOM 698 CG TRP A 47 1.720 -0.416 5.832 1.00 0.00 C ATOM 699 CD1 TRP A 47 2.964 -0.927 5.952 1.00 0.00 C ATOM 700 CD2 TRP A 47 1.073 -0.608 7.124 1.00 0.00 C ATOM 701 NE1 TRP A 47 3.124 -1.419 7.236 1.00 0.00 N ATOM 702 CE2 TRP A 47 1.984 -1.245 7.994 1.00 0.00 C ATOM 703 CE3 TRP A 47 -0.208 -0.291 7.621 1.00 0.00 C ATOM 704 CZ2 TRP A 47 1.644 -1.559 9.307 1.00 0.00 C ATOM 705 CZ3 TRP A 47 -0.554 -0.607 8.946 1.00 0.00 C ATOM 706 CH2 TRP A 47 0.373 -1.240 9.787 1.00 0.00 C ATOM 0 H TRP A 47 3.038 -1.919 3.866 1.00 0.00 H new ATOM 0 HA TRP A 47 1.461 0.192 2.476 1.00 0.00 H new ATOM 0 HB2 TRP A 47 1.118 1.303 4.731 1.00 0.00 H new ATOM 0 HB3 TRP A 47 0.131 -0.118 4.448 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.712 -0.948 5.173 1.00 0.00 H new ATOM 0 HE1 TRP A 47 3.979 -1.856 7.580 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.927 0.197 6.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 2.360 -2.047 9.951 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.538 -0.361 9.318 1.00 0.00 H new ATOM 0 HH2 TRP A 47 0.103 -1.480 10.805 1.00 0.00 H new ATOM 717 N CYS A 48 3.349 1.911 3.475 1.00 0.00 N ATOM 718 CA CYS A 48 4.639 2.660 3.555 1.00 0.00 C ATOM 719 C CYS A 48 4.754 3.327 4.924 1.00 0.00 C ATOM 720 O CYS A 48 3.948 3.103 5.804 1.00 0.00 O ATOM 721 CB CYS A 48 4.689 3.738 2.466 1.00 0.00 C ATOM 722 SG CYS A 48 3.850 3.142 0.976 1.00 0.00 S ATOM 0 H CYS A 48 2.509 2.490 3.449 1.00 0.00 H new ATOM 0 HA CYS A 48 5.464 1.963 3.410 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.212 4.651 2.823 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.725 3.988 2.236 1.00 0.00 H new ATOM 727 N GLU A 49 5.748 4.147 5.106 1.00 0.00 N ATOM 728 CA GLU A 49 5.917 4.833 6.415 1.00 0.00 C ATOM 729 C GLU A 49 6.158 6.325 6.175 1.00 0.00 C ATOM 730 O GLU A 49 7.225 6.732 5.759 1.00 0.00 O ATOM 731 CB GLU A 49 7.113 4.225 7.150 1.00 0.00 C ATOM 732 CG GLU A 49 6.624 3.480 8.393 1.00 0.00 C ATOM 733 CD GLU A 49 7.358 4.005 9.627 1.00 0.00 C ATOM 734 OE1 GLU A 49 6.900 4.986 10.192 1.00 0.00 O ATOM 735 OE2 GLU A 49 8.367 3.421 9.986 1.00 0.00 O ATOM 0 H GLU A 49 6.452 4.373 4.404 1.00 0.00 H new ATOM 0 HA GLU A 49 5.019 4.706 7.020 1.00 0.00 H new ATOM 0 HB2 GLU A 49 7.649 3.542 6.491 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.815 5.009 7.435 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.549 3.616 8.512 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.799 2.410 8.281 1.00 0.00 H new ATOM 742 N GLY A 50 5.175 7.146 6.437 1.00 0.00 N ATOM 743 CA GLY A 50 5.353 8.613 6.226 1.00 0.00 C ATOM 744 C GLY A 50 4.438 9.106 5.091 1.00 0.00 C ATOM 745 O GLY A 50 4.871 9.815 4.203 1.00 0.00 O ATOM 0 H GLY A 50 4.259 6.865 6.787 1.00 0.00 H new ATOM 0 HA2 GLY A 50 5.123 9.150 7.146 1.00 0.00 H new ATOM 0 HA3 GLY A 50 6.393 8.828 5.983 1.00 0.00 H new ATOM 749 N LEU A 51 3.174 8.754 5.120 1.00 0.00 N ATOM 750 CA LEU A 51 2.237 9.230 4.047 1.00 0.00 C ATOM 751 C LEU A 51 1.005 9.864 4.710 1.00 0.00 C ATOM 752 O LEU A 51 0.474 9.319 5.656 1.00 0.00 O ATOM 753 CB LEU A 51 1.757 8.063 3.144 1.00 0.00 C ATOM 754 CG LEU A 51 2.608 6.805 3.344 1.00 0.00 C ATOM 755 CD1 LEU A 51 4.085 7.140 3.161 1.00 0.00 C ATOM 756 CD2 LEU A 51 2.371 6.245 4.745 1.00 0.00 C ATOM 0 H LEU A 51 2.751 8.162 5.835 1.00 0.00 H new ATOM 0 HA LEU A 51 2.772 9.950 3.428 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.714 7.836 3.366 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.801 8.370 2.099 1.00 0.00 H new ATOM 0 HG LEU A 51 2.322 6.057 2.604 1.00 0.00 H new ATOM 0 HD11 LEU A 51 4.683 6.240 3.305 1.00 0.00 H new ATOM 0 HD12 LEU A 51 4.248 7.527 2.155 1.00 0.00 H new ATOM 0 HD13 LEU A 51 4.381 7.893 3.892 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.977 5.350 4.886 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.649 6.993 5.488 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.317 5.992 4.862 1.00 0.00 H new ATOM 768 N PRO A 52 0.582 10.997 4.196 1.00 0.00 N ATOM 769 CA PRO A 52 -0.584 11.699 4.740 1.00 0.00 C ATOM 770 C PRO A 52 -1.820 10.805 4.616 1.00 0.00 C ATOM 771 O PRO A 52 -1.742 9.690 4.143 1.00 0.00 O ATOM 772 CB PRO A 52 -0.735 12.957 3.871 1.00 0.00 C ATOM 773 CG PRO A 52 0.401 12.927 2.806 1.00 0.00 C ATOM 774 CD PRO A 52 1.230 11.652 3.053 1.00 0.00 C ATOM 0 HA PRO A 52 -0.470 11.952 5.794 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.712 12.975 3.389 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -0.664 13.857 4.482 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -0.017 12.924 1.799 1.00 0.00 H new ATOM 0 HG3 PRO A 52 1.028 13.815 2.889 1.00 0.00 H new ATOM 0 HD2 PRO A 52 1.231 11.005 2.176 1.00 0.00 H new ATOM 0 HD3 PRO A 52 2.270 11.893 3.273 1.00 0.00 H new ATOM 782 N GLU A 53 -2.960 11.277 5.036 1.00 0.00 N ATOM 783 CA GLU A 53 -4.188 10.438 4.935 1.00 0.00 C ATOM 784 C GLU A 53 -4.872 10.687 3.586 1.00 0.00 C ATOM 785 O GLU A 53 -5.521 9.815 3.040 1.00 0.00 O ATOM 786 CB GLU A 53 -5.152 10.798 6.071 1.00 0.00 C ATOM 787 CG GLU A 53 -4.465 10.576 7.423 1.00 0.00 C ATOM 788 CD GLU A 53 -5.519 10.530 8.534 1.00 0.00 C ATOM 789 OE1 GLU A 53 -6.274 11.484 8.647 1.00 0.00 O ATOM 790 OE2 GLU A 53 -5.554 9.544 9.252 1.00 0.00 O ATOM 0 H GLU A 53 -3.095 12.202 5.443 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.913 9.386 5.013 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.466 11.838 5.978 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.052 10.186 6.005 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.899 9.645 7.406 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.753 11.378 7.616 1.00 0.00 H new ATOM 797 N SER A 54 -4.735 11.866 3.042 1.00 0.00 N ATOM 798 CA SER A 54 -5.385 12.160 1.731 1.00 0.00 C ATOM 799 C SER A 54 -4.731 11.323 0.626 1.00 0.00 C ATOM 800 O SER A 54 -5.377 10.918 -0.318 1.00 0.00 O ATOM 801 CB SER A 54 -5.230 13.646 1.398 1.00 0.00 C ATOM 802 OG SER A 54 -5.309 14.411 2.594 1.00 0.00 O ATOM 0 H SER A 54 -4.203 12.637 3.447 1.00 0.00 H new ATOM 0 HA SER A 54 -6.444 11.910 1.797 1.00 0.00 H new ATOM 0 HB2 SER A 54 -4.274 13.821 0.904 1.00 0.00 H new ATOM 0 HB3 SER A 54 -6.010 13.957 0.703 1.00 0.00 H new ATOM 0 HG SER A 54 -5.208 15.362 2.381 1.00 0.00 H new ATOM 808 N THR A 55 -3.456 11.061 0.734 1.00 0.00 N ATOM 809 CA THR A 55 -2.772 10.253 -0.315 1.00 0.00 C ATOM 810 C THR A 55 -3.595 8.986 -0.598 1.00 0.00 C ATOM 811 O THR A 55 -4.104 8.369 0.317 1.00 0.00 O ATOM 812 CB THR A 55 -1.372 9.861 0.179 1.00 0.00 C ATOM 813 OG1 THR A 55 -0.683 11.026 0.610 1.00 0.00 O ATOM 814 CG2 THR A 55 -0.595 9.200 -0.960 1.00 0.00 C ATOM 0 H THR A 55 -2.860 11.371 1.502 1.00 0.00 H new ATOM 0 HA THR A 55 -2.682 10.838 -1.231 1.00 0.00 H new ATOM 0 HB THR A 55 -1.461 9.161 1.010 1.00 0.00 H new ATOM 0 HG1 THR A 55 0.205 11.053 0.196 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.399 8.922 -0.609 1.00 0.00 H new ATOM 0 HG22 THR A 55 -1.125 8.308 -1.292 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.504 9.899 -1.792 1.00 0.00 H new ATOM 822 N PRO A 56 -3.704 8.635 -1.862 1.00 0.00 N ATOM 823 CA PRO A 56 -4.461 7.448 -2.268 1.00 0.00 C ATOM 824 C PRO A 56 -3.893 6.213 -1.565 1.00 0.00 C ATOM 825 O PRO A 56 -2.984 5.569 -2.049 1.00 0.00 O ATOM 826 CB PRO A 56 -4.275 7.357 -3.793 1.00 0.00 C ATOM 827 CG PRO A 56 -3.456 8.607 -4.233 1.00 0.00 C ATOM 828 CD PRO A 56 -3.082 9.386 -2.957 1.00 0.00 C ATOM 0 HA PRO A 56 -5.516 7.507 -2.002 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -3.751 6.440 -4.063 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -5.241 7.333 -4.298 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -2.560 8.307 -4.776 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -4.042 9.232 -4.906 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -2.001 9.444 -2.832 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -3.454 10.410 -2.996 1.00 0.00 H new ATOM 836 N THR A 57 -4.420 5.891 -0.416 1.00 0.00 N ATOM 837 CA THR A 57 -3.914 4.711 0.342 1.00 0.00 C ATOM 838 C THR A 57 -4.939 4.342 1.419 1.00 0.00 C ATOM 839 O THR A 57 -5.442 5.199 2.116 1.00 0.00 O ATOM 840 CB THR A 57 -2.575 5.086 0.997 1.00 0.00 C ATOM 841 OG1 THR A 57 -1.696 5.589 0.002 1.00 0.00 O ATOM 842 CG2 THR A 57 -1.938 3.861 1.657 1.00 0.00 C ATOM 0 H THR A 57 -5.183 6.397 0.033 1.00 0.00 H new ATOM 0 HA THR A 57 -3.767 3.860 -0.323 1.00 0.00 H new ATOM 0 HB THR A 57 -2.755 5.843 1.760 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.961 5.241 -0.875 1.00 0.00 H new ATOM 0 HG21 THR A 57 -0.991 4.146 2.115 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.609 3.470 2.422 1.00 0.00 H new ATOM 0 HG23 THR A 57 -1.760 3.093 0.904 1.00 0.00 H new ATOM 850 N TYR A 58 -5.260 3.075 1.553 1.00 0.00 N ATOM 851 CA TYR A 58 -6.261 2.658 2.583 1.00 0.00 C ATOM 852 C TYR A 58 -6.036 3.473 3.866 1.00 0.00 C ATOM 853 O TYR A 58 -4.914 3.608 4.312 1.00 0.00 O ATOM 854 CB TYR A 58 -6.094 1.167 2.896 1.00 0.00 C ATOM 855 CG TYR A 58 -7.460 0.525 3.010 1.00 0.00 C ATOM 856 CD1 TYR A 58 -8.125 0.087 1.857 1.00 0.00 C ATOM 857 CD2 TYR A 58 -8.061 0.369 4.265 1.00 0.00 C ATOM 858 CE1 TYR A 58 -9.388 -0.506 1.959 1.00 0.00 C ATOM 859 CE2 TYR A 58 -9.327 -0.226 4.363 1.00 0.00 C ATOM 860 CZ TYR A 58 -9.988 -0.661 3.213 1.00 0.00 C ATOM 861 OH TYR A 58 -11.233 -1.244 3.314 1.00 0.00 O ATOM 0 H TYR A 58 -4.872 2.315 0.994 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.267 2.836 2.202 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -5.515 0.681 2.110 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -5.540 1.038 3.826 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -7.662 0.207 0.889 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -7.551 0.706 5.155 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -9.900 -0.844 1.070 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -9.792 -0.348 5.330 1.00 0.00 H new ATOM 0 HH TYR A 58 -11.601 -1.386 2.417 1.00 0.00 H new ATOM 871 N PRO A 59 -7.106 3.989 4.433 1.00 0.00 N ATOM 872 CA PRO A 59 -8.465 3.878 3.867 1.00 0.00 C ATOM 873 C PRO A 59 -8.568 4.635 2.532 1.00 0.00 C ATOM 874 O PRO A 59 -7.783 5.513 2.239 1.00 0.00 O ATOM 875 CB PRO A 59 -9.379 4.532 4.918 1.00 0.00 C ATOM 876 CG PRO A 59 -8.465 5.066 6.063 1.00 0.00 C ATOM 877 CD PRO A 59 -7.015 4.720 5.697 1.00 0.00 C ATOM 0 HA PRO A 59 -8.736 2.843 3.660 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -9.953 5.345 4.474 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -10.097 3.809 5.305 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -8.585 6.143 6.178 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -8.739 4.612 7.015 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.410 5.620 5.589 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.547 4.112 6.471 1.00 0.00 H new ATOM 885 N LEU A 60 -9.542 4.295 1.727 1.00 0.00 N ATOM 886 CA LEU A 60 -9.706 4.992 0.415 1.00 0.00 C ATOM 887 C LEU A 60 -11.095 5.638 0.361 1.00 0.00 C ATOM 888 O LEU A 60 -11.980 5.260 1.101 1.00 0.00 O ATOM 889 CB LEU A 60 -9.548 3.989 -0.743 1.00 0.00 C ATOM 890 CG LEU A 60 -10.349 2.719 -0.459 1.00 0.00 C ATOM 891 CD1 LEU A 60 -11.815 2.944 -0.828 1.00 0.00 C ATOM 892 CD2 LEU A 60 -9.783 1.569 -1.299 1.00 0.00 C ATOM 0 H LEU A 60 -10.229 3.567 1.920 1.00 0.00 H new ATOM 0 HA LEU A 60 -8.940 5.761 0.315 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -9.889 4.442 -1.674 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -8.495 3.741 -0.877 1.00 0.00 H new ATOM 0 HG LEU A 60 -10.278 2.472 0.600 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -12.385 2.037 -0.625 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -12.217 3.766 -0.236 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -11.890 3.190 -1.887 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -10.351 0.660 -1.101 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -9.858 1.820 -2.357 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -8.737 1.408 -1.038 1.00 0.00 H new ATOM 904 N PRO A 61 -11.239 6.602 -0.520 1.00 0.00 N ATOM 905 CA PRO A 61 -12.505 7.318 -0.690 1.00 0.00 C ATOM 906 C PRO A 61 -13.679 6.370 -0.904 1.00 0.00 C ATOM 907 O PRO A 61 -14.706 6.494 -0.265 1.00 0.00 O ATOM 908 CB PRO A 61 -12.293 8.216 -1.914 1.00 0.00 C ATOM 909 CG PRO A 61 -10.792 8.111 -2.311 1.00 0.00 C ATOM 910 CD PRO A 61 -10.152 7.044 -1.404 1.00 0.00 C ATOM 0 HA PRO A 61 -12.758 7.888 0.204 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -12.932 7.899 -2.738 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -12.558 9.248 -1.684 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -10.691 7.834 -3.360 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -10.293 9.072 -2.185 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -9.755 6.214 -1.989 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -9.321 7.457 -0.833 1.00 0.00 H new ATOM 918 N ASN A 62 -13.564 5.447 -1.798 1.00 0.00 N ATOM 919 CA ASN A 62 -14.710 4.529 -2.040 1.00 0.00 C ATOM 920 C ASN A 62 -14.230 3.157 -2.530 1.00 0.00 C ATOM 921 O ASN A 62 -14.210 2.201 -1.790 1.00 0.00 O ATOM 922 CB ASN A 62 -15.636 5.147 -3.098 1.00 0.00 C ATOM 923 CG ASN A 62 -14.821 6.000 -4.085 1.00 0.00 C ATOM 924 OD1 ASN A 62 -13.612 5.889 -4.158 1.00 0.00 O ATOM 925 ND2 ASN A 62 -15.441 6.856 -4.855 1.00 0.00 N ATOM 0 H ASN A 62 -12.737 5.282 -2.372 1.00 0.00 H new ATOM 0 HA ASN A 62 -15.244 4.390 -1.100 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -16.162 4.359 -3.636 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -16.394 5.763 -2.613 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -14.911 7.427 -5.513 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -16.455 6.953 -4.797 1.00 0.00 H new ATOM 932 N LYS A 63 -13.882 3.055 -3.782 1.00 0.00 N ATOM 933 CA LYS A 63 -13.437 1.735 -4.351 1.00 0.00 C ATOM 934 C LYS A 63 -14.438 0.632 -3.964 1.00 0.00 C ATOM 935 O LYS A 63 -14.126 -0.541 -4.008 1.00 0.00 O ATOM 936 CB LYS A 63 -12.044 1.362 -3.831 1.00 0.00 C ATOM 937 CG LYS A 63 -11.051 1.378 -4.998 1.00 0.00 C ATOM 938 CD LYS A 63 -9.818 2.202 -4.618 1.00 0.00 C ATOM 939 CE LYS A 63 -9.098 2.663 -5.889 1.00 0.00 C ATOM 940 NZ LYS A 63 -8.378 3.940 -5.618 1.00 0.00 N ATOM 0 H LYS A 63 -13.884 3.829 -4.446 1.00 0.00 H new ATOM 0 HA LYS A 63 -13.395 1.828 -5.436 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.730 2.066 -3.060 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.067 0.374 -3.370 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -10.756 0.360 -5.250 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -11.524 1.801 -5.884 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -10.114 3.065 -4.022 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -9.145 1.606 -4.002 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -8.394 1.899 -6.218 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -9.817 2.803 -6.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -7.889 4.253 -6.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -9.060 4.668 -5.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -7.681 3.792 -4.860 1.00 0.00 H new ATOM 954 N SER A 64 -15.641 1.000 -3.601 1.00 0.00 N ATOM 955 CA SER A 64 -16.671 -0.024 -3.230 1.00 0.00 C ATOM 956 C SER A 64 -16.347 -0.687 -1.874 1.00 0.00 C ATOM 957 O SER A 64 -17.139 -1.441 -1.345 1.00 0.00 O ATOM 958 CB SER A 64 -16.734 -1.094 -4.319 1.00 0.00 C ATOM 959 OG SER A 64 -16.362 -0.519 -5.566 1.00 0.00 O ATOM 0 H SER A 64 -15.957 1.968 -3.545 1.00 0.00 H new ATOM 0 HA SER A 64 -17.634 0.479 -3.138 1.00 0.00 H new ATOM 0 HB2 SER A 64 -16.066 -1.920 -4.073 1.00 0.00 H new ATOM 0 HB3 SER A 64 -17.741 -1.506 -4.382 1.00 0.00 H new ATOM 0 HG SER A 64 -16.400 -1.204 -6.266 1.00 0.00 H new ATOM 965 N CYS A 65 -15.205 -0.416 -1.307 1.00 0.00 N ATOM 966 CA CYS A 65 -14.855 -1.033 0.009 1.00 0.00 C ATOM 967 C CYS A 65 -15.179 -0.047 1.132 1.00 0.00 C ATOM 968 O CYS A 65 -14.700 1.074 1.065 1.00 0.00 O ATOM 969 CB CYS A 65 -13.358 -1.357 0.044 1.00 0.00 C ATOM 970 SG CYS A 65 -12.982 -2.339 1.523 1.00 0.00 S ATOM 971 OXT CYS A 65 -15.899 -0.428 2.041 1.00 0.00 O ATOM 0 H CYS A 65 -14.496 0.206 -1.696 1.00 0.00 H new ATOM 0 HA CYS A 65 -15.430 -1.949 0.142 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -13.074 -1.908 -0.853 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.776 -0.435 0.050 1.00 0.00 H new TER 976 CYS A 65