USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 442 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 41 THR OG1 : rot 180:sc= 0.0178 USER MOD Set 1.2: A 44 ASN : amide:sc= 0 X(o=0.018,f=-0.074) USER MOD Set 2.1: A 31 HIS : no HD1:sc= -6.37! C(o=-9.4!,f=-10!) USER MOD Set 2.2: A 38 SER OG : rot 175:sc= -3.04! USER MOD Set 3.1: A 32 CYS SG : rot 141:sc= -0.656! USER MOD Set 3.2: A 35 CYS SG : rot 51:sc= 0.105 USER MOD Set 3.3: A 48 HIS : no HE2:sc= 0.0349 X(o=-1.4,f=-1.6) USER MOD Set 3.4: A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 3.5: A 54 HIS : no HE2:sc= -0.913 K(o=-1.4,f=-4.9) USER MOD Set 4.1: A 4 CYS SG : rot 110:sc= 0.544 USER MOD Set 4.2: A 7 CYS SG : rot 73:sc= 0.232 USER MOD Set 4.3: A 20 HIS : no HD1:sc= -5.94! C(o=-5!,f=-8!) USER MOD Set 4.4: A 24 HIS : no HE2:sc= 0.123 K(o=-5,f=-7.9) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc=-0.00455 USER MOD Single : A 16 MET CE :methyl -169:sc= 0 (180deg=-0.129) USER MOD Single : A 18 LYS NZ :NH3+ 172:sc= -0.863 (180deg=-1.07) USER MOD Single : A 19 LYS NZ :NH3+ 161:sc= -0.0293 (180deg=-0.35) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0634 USER MOD Single : A 25 THR OG1 : rot -102:sc= -0.114 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.303 X(o=-0.3,f=-0.49) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 156:sc= -0.25 (180deg=-1.44!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= -0.357 USER MOD Single : A 52 LYS NZ :NH3+ -145:sc= -0.247 (180deg=-1.16!) USER MOD Single : A 55 SER OG : rot 180:sc= -0.0546 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -11.394 -2.457 -10.041 1.00 0.00 N ATOM 26 CA TYR A 2 -12.345 -1.799 -9.111 1.00 0.00 C ATOM 27 C TYR A 2 -13.728 -2.432 -9.208 1.00 0.00 C ATOM 28 O TYR A 2 -14.699 -1.757 -9.496 1.00 0.00 O ATOM 29 CB TYR A 2 -12.465 -0.328 -9.505 1.00 0.00 C ATOM 30 CG TYR A 2 -11.106 0.360 -9.359 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.669 0.787 -8.123 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.309 0.578 -10.464 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.452 1.426 -7.994 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.092 1.216 -10.334 1.00 0.00 C ATOM 35 CZ TYR A 2 -8.655 1.644 -9.099 1.00 0.00 C ATOM 36 OH TYR A 2 -7.438 2.283 -8.969 1.00 0.00 O ATOM 0 HA TYR A 2 -11.974 -1.911 -8.092 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.816 -0.245 -10.533 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.203 0.168 -8.875 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.283 0.621 -7.250 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.640 0.247 -11.437 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.121 1.758 -7.021 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.478 1.381 -11.207 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.009 2.351 -9.847 1.00 0.00 H new ATOM 46 N ILE A 3 -13.788 -3.717 -8.968 1.00 0.00 N ATOM 47 CA ILE A 3 -15.095 -4.428 -9.037 1.00 0.00 C ATOM 48 C ILE A 3 -15.388 -5.124 -7.717 1.00 0.00 C ATOM 49 O ILE A 3 -14.679 -6.032 -7.328 1.00 0.00 O ATOM 50 CB ILE A 3 -15.009 -5.484 -10.141 1.00 0.00 C ATOM 51 CG1 ILE A 3 -14.501 -4.845 -11.427 1.00 0.00 C ATOM 52 CG2 ILE A 3 -16.418 -6.043 -10.393 1.00 0.00 C ATOM 53 CD1 ILE A 3 -13.025 -5.201 -11.613 1.00 0.00 C ATOM 0 H ILE A 3 -12.988 -4.302 -8.728 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.889 -3.710 -9.244 1.00 0.00 H new ATOM 0 HB ILE A 3 -14.328 -6.278 -9.836 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -15.083 -5.198 -12.278 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -14.624 -3.763 -11.384 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -16.375 -6.798 -11.178 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.800 -6.494 -9.477 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -17.080 -5.235 -10.703 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -12.654 -4.747 -12.532 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.451 -4.826 -10.766 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -12.917 -6.284 -11.674 1.00 0.00 H new ATOM 65 N CYS A 4 -16.424 -4.696 -7.039 1.00 0.00 N ATOM 66 CA CYS A 4 -16.739 -5.350 -5.747 1.00 0.00 C ATOM 67 C CYS A 4 -16.965 -6.840 -5.939 1.00 0.00 C ATOM 68 O CYS A 4 -17.917 -7.255 -6.567 1.00 0.00 O ATOM 69 CB CYS A 4 -18.010 -4.742 -5.144 1.00 0.00 C ATOM 70 SG CYS A 4 -18.661 -5.555 -3.665 1.00 0.00 S ATOM 0 H CYS A 4 -17.048 -3.940 -7.321 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.893 -5.192 -5.078 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.808 -3.699 -4.901 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.788 -4.747 -5.908 1.00 0.00 H new ATOM 0 HG CYS A 4 -18.485 -4.784 -2.633 1.00 0.00 H new ATOM 75 N GLU A 5 -16.083 -7.615 -5.389 1.00 0.00 N ATOM 76 CA GLU A 5 -16.215 -9.083 -5.518 1.00 0.00 C ATOM 77 C GLU A 5 -17.541 -9.579 -4.942 1.00 0.00 C ATOM 78 O GLU A 5 -17.985 -10.664 -5.258 1.00 0.00 O ATOM 79 CB GLU A 5 -15.064 -9.740 -4.741 1.00 0.00 C ATOM 80 CG GLU A 5 -13.793 -9.696 -5.593 1.00 0.00 C ATOM 81 CD GLU A 5 -13.929 -10.681 -6.757 1.00 0.00 C ATOM 82 OE1 GLU A 5 -14.933 -11.373 -6.764 1.00 0.00 O ATOM 83 OE2 GLU A 5 -13.022 -10.684 -7.572 1.00 0.00 O ATOM 0 H GLU A 5 -15.275 -7.295 -4.855 1.00 0.00 H new ATOM 0 HA GLU A 5 -16.183 -9.345 -6.576 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -14.902 -9.219 -3.797 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.317 -10.772 -4.496 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.631 -8.687 -5.972 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -12.925 -9.951 -4.985 1.00 0.00 H new ATOM 90 N GLU A 6 -18.151 -8.777 -4.108 1.00 0.00 N ATOM 91 CA GLU A 6 -19.437 -9.196 -3.513 1.00 0.00 C ATOM 92 C GLU A 6 -20.613 -8.815 -4.408 1.00 0.00 C ATOM 93 O GLU A 6 -21.270 -9.671 -4.967 1.00 0.00 O ATOM 94 CB GLU A 6 -19.597 -8.495 -2.156 1.00 0.00 C ATOM 95 CG GLU A 6 -20.613 -9.267 -1.312 1.00 0.00 C ATOM 96 CD GLU A 6 -20.846 -8.524 0.004 1.00 0.00 C ATOM 97 OE1 GLU A 6 -19.956 -7.772 0.365 1.00 0.00 O ATOM 98 OE2 GLU A 6 -21.900 -8.752 0.574 1.00 0.00 O ATOM 0 H GLU A 6 -17.811 -7.859 -3.820 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.432 -10.280 -3.397 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.638 -8.449 -1.641 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -19.931 -7.468 -2.300 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -21.552 -9.369 -1.856 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -20.248 -10.275 -1.114 1.00 0.00 H new ATOM 105 N CYS A 7 -20.859 -7.538 -4.532 1.00 0.00 N ATOM 106 CA CYS A 7 -21.992 -7.102 -5.389 1.00 0.00 C ATOM 107 C CYS A 7 -21.626 -7.216 -6.858 1.00 0.00 C ATOM 108 O CYS A 7 -22.358 -7.787 -7.644 1.00 0.00 O ATOM 109 CB CYS A 7 -22.308 -5.628 -5.100 1.00 0.00 C ATOM 110 SG CYS A 7 -22.404 -5.108 -3.390 1.00 0.00 S ATOM 0 H CYS A 7 -20.331 -6.790 -4.083 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.850 -7.738 -5.171 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.547 -5.021 -5.591 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.260 -5.391 -5.575 1.00 0.00 H new ATOM 0 HG CYS A 7 -21.210 -5.081 -2.877 1.00 0.00 H new ATOM 115 N GLY A 8 -20.492 -6.660 -7.197 1.00 0.00 N ATOM 116 CA GLY A 8 -20.033 -6.708 -8.612 1.00 0.00 C ATOM 117 C GLY A 8 -20.125 -5.312 -9.230 1.00 0.00 C ATOM 118 O GLY A 8 -20.074 -5.158 -10.433 1.00 0.00 O ATOM 0 H GLY A 8 -19.866 -6.176 -6.554 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -19.006 -7.071 -8.659 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.645 -7.409 -9.180 1.00 0.00 H new ATOM 122 N ILE A 9 -20.259 -4.320 -8.385 1.00 0.00 N ATOM 123 CA ILE A 9 -20.355 -2.937 -8.899 1.00 0.00 C ATOM 124 C ILE A 9 -19.108 -2.570 -9.692 1.00 0.00 C ATOM 125 O ILE A 9 -18.001 -2.785 -9.239 1.00 0.00 O ATOM 126 CB ILE A 9 -20.497 -1.979 -7.712 1.00 0.00 C ATOM 127 CG1 ILE A 9 -21.012 -0.625 -8.205 1.00 0.00 C ATOM 128 CG2 ILE A 9 -19.112 -1.784 -7.057 1.00 0.00 C ATOM 129 CD1 ILE A 9 -21.325 0.268 -7.002 1.00 0.00 C ATOM 0 H ILE A 9 -20.305 -4.415 -7.371 1.00 0.00 H new ATOM 0 HA ILE A 9 -21.221 -2.862 -9.557 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.199 -2.394 -6.989 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.265 -0.149 -8.841 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -21.907 -0.763 -8.812 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.202 -1.103 -6.211 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.735 -2.746 -6.710 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.420 -1.365 -7.787 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -21.692 1.233 -7.351 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.086 -0.208 -6.384 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -20.420 0.416 -6.413 1.00 0.00 H new ATOM 141 N ARG A 10 -19.310 -2.024 -10.863 1.00 0.00 N ATOM 142 CA ARG A 10 -18.147 -1.635 -11.706 1.00 0.00 C ATOM 143 C ARG A 10 -17.904 -0.130 -11.639 1.00 0.00 C ATOM 144 O ARG A 10 -18.740 0.650 -12.050 1.00 0.00 O ATOM 145 CB ARG A 10 -18.459 -2.014 -13.159 1.00 0.00 C ATOM 146 CG ARG A 10 -17.183 -1.884 -13.993 1.00 0.00 C ATOM 147 CD ARG A 10 -16.702 -3.279 -14.396 1.00 0.00 C ATOM 148 NE ARG A 10 -17.643 -3.840 -15.406 1.00 0.00 N ATOM 149 CZ ARG A 10 -17.500 -3.520 -16.662 1.00 0.00 C ATOM 150 NH1 ARG A 10 -16.687 -4.221 -17.402 1.00 0.00 N ATOM 151 NH2 ARG A 10 -18.175 -2.507 -17.136 1.00 0.00 N ATOM 0 H ARG A 10 -20.226 -1.832 -11.268 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.257 -2.150 -11.343 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.839 -3.035 -13.209 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -19.238 -1.364 -13.559 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -17.374 -1.282 -14.881 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.410 -1.371 -13.420 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -15.694 -3.226 -14.808 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.655 -3.929 -13.522 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.392 -4.469 -15.117 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -16.176 -5.005 -16.996 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -16.562 -3.986 -18.387 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -18.801 -1.981 -16.526 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -18.076 -2.242 -18.116 1.00 0.00 H new ATOM 178 N LYS A 12 -14.933 2.528 -12.684 1.00 0.00 N ATOM 179 CA LYS A 12 -13.603 2.833 -13.257 1.00 0.00 C ATOM 180 C LYS A 12 -12.818 3.842 -12.415 1.00 0.00 C ATOM 181 O LYS A 12 -11.803 4.342 -12.858 1.00 0.00 O ATOM 182 CB LYS A 12 -13.813 3.434 -14.654 1.00 0.00 C ATOM 183 CG LYS A 12 -14.540 2.416 -15.537 1.00 0.00 C ATOM 184 CD LYS A 12 -14.732 3.009 -16.937 1.00 0.00 C ATOM 185 CE LYS A 12 -13.524 2.649 -17.806 1.00 0.00 C ATOM 186 NZ LYS A 12 -13.410 3.591 -18.956 1.00 0.00 N ATOM 0 HA LYS A 12 -13.030 1.906 -13.287 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.395 4.353 -14.584 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.853 3.698 -15.097 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.965 1.492 -15.596 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -15.506 2.163 -15.101 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.647 2.622 -17.386 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.841 4.092 -16.875 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.614 2.685 -17.207 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.624 1.628 -18.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.586 3.333 -19.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -14.272 3.537 -19.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.293 4.561 -18.600 1.00 0.00 H new ATOM 200 N LYS A 13 -13.295 4.134 -11.223 1.00 0.00 N ATOM 201 CA LYS A 13 -12.559 5.115 -10.369 1.00 0.00 C ATOM 202 C LYS A 13 -12.544 4.678 -8.881 1.00 0.00 C ATOM 203 O LYS A 13 -13.440 3.989 -8.435 1.00 0.00 O ATOM 204 CB LYS A 13 -13.285 6.464 -10.477 1.00 0.00 C ATOM 205 CG LYS A 13 -12.870 7.151 -11.780 1.00 0.00 C ATOM 206 CD LYS A 13 -13.566 8.511 -11.878 1.00 0.00 C ATOM 207 CE LYS A 13 -12.660 9.585 -11.271 1.00 0.00 C ATOM 208 NZ LYS A 13 -13.403 10.869 -11.122 1.00 0.00 N ATOM 0 H LYS A 13 -14.144 3.743 -10.815 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.526 5.180 -10.712 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.364 6.313 -10.458 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.036 7.095 -9.623 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.788 7.280 -11.808 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.139 6.529 -12.634 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.783 8.748 -12.920 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -14.520 8.483 -11.352 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.294 9.254 -10.299 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.787 9.734 -11.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.775 11.588 -10.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -13.731 11.191 -12.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -14.222 10.726 -10.498 1.00 0.00 H new ATOM 222 N PRO A 14 -11.510 5.090 -8.131 1.00 0.00 N ATOM 223 CA PRO A 14 -11.399 4.734 -6.706 1.00 0.00 C ATOM 224 C PRO A 14 -12.521 5.352 -5.878 1.00 0.00 C ATOM 225 O PRO A 14 -13.385 4.654 -5.394 1.00 0.00 O ATOM 226 CB PRO A 14 -10.056 5.341 -6.251 1.00 0.00 C ATOM 227 CG PRO A 14 -9.531 6.225 -7.413 1.00 0.00 C ATOM 228 CD PRO A 14 -10.387 5.909 -8.645 1.00 0.00 C ATOM 0 HA PRO A 14 -11.461 3.654 -6.572 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.190 5.935 -5.347 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.340 4.554 -6.013 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.603 7.282 -7.155 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.480 6.016 -7.611 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.749 6.821 -9.119 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.813 5.366 -9.396 1.00 0.00 H new ATOM 236 N SER A 15 -12.472 6.661 -5.729 1.00 0.00 N ATOM 237 CA SER A 15 -13.520 7.374 -4.935 1.00 0.00 C ATOM 238 C SER A 15 -14.871 6.679 -5.042 1.00 0.00 C ATOM 239 O SER A 15 -15.589 6.559 -4.069 1.00 0.00 O ATOM 240 CB SER A 15 -13.655 8.800 -5.487 1.00 0.00 C ATOM 241 OG SER A 15 -13.649 8.628 -6.896 1.00 0.00 O ATOM 0 H SER A 15 -11.749 7.262 -6.125 1.00 0.00 H new ATOM 0 HA SER A 15 -13.221 7.378 -3.887 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.576 9.273 -5.147 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.831 9.434 -5.159 1.00 0.00 H new ATOM 0 HG SER A 15 -13.734 9.501 -7.333 1.00 0.00 H new ATOM 247 N MET A 16 -15.193 6.229 -6.221 1.00 0.00 N ATOM 248 CA MET A 16 -16.489 5.542 -6.399 1.00 0.00 C ATOM 249 C MET A 16 -16.437 4.156 -5.759 1.00 0.00 C ATOM 250 O MET A 16 -17.293 3.806 -4.972 1.00 0.00 O ATOM 251 CB MET A 16 -16.765 5.405 -7.896 1.00 0.00 C ATOM 252 CG MET A 16 -17.296 6.736 -8.433 1.00 0.00 C ATOM 253 SD MET A 16 -18.854 7.350 -7.743 1.00 0.00 S ATOM 254 CE MET A 16 -19.944 6.113 -8.492 1.00 0.00 C ATOM 0 H MET A 16 -14.617 6.309 -7.059 1.00 0.00 H new ATOM 0 HA MET A 16 -17.281 6.119 -5.922 1.00 0.00 H new ATOM 0 HB2 MET A 16 -15.852 5.125 -8.422 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.491 4.612 -8.073 1.00 0.00 H new ATOM 0 HG2 MET A 16 -16.532 7.495 -8.267 1.00 0.00 H new ATOM 0 HG3 MET A 16 -17.420 6.639 -9.512 1.00 0.00 H new ATOM 0 HE1 MET A 16 -20.983 6.414 -8.358 1.00 0.00 H new ATOM 0 HE2 MET A 16 -19.725 6.032 -9.557 1.00 0.00 H new ATOM 0 HE3 MET A 16 -19.781 5.147 -8.013 1.00 0.00 H new ATOM 264 N LEU A 17 -15.432 3.385 -6.109 1.00 0.00 N ATOM 265 CA LEU A 17 -15.329 2.031 -5.515 1.00 0.00 C ATOM 266 C LEU A 17 -14.993 2.173 -4.037 1.00 0.00 C ATOM 267 O LEU A 17 -15.727 1.726 -3.184 1.00 0.00 O ATOM 268 CB LEU A 17 -14.189 1.266 -6.214 1.00 0.00 C ATOM 269 CG LEU A 17 -14.341 -0.273 -6.009 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.390 -0.611 -4.511 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.622 -0.795 -6.701 1.00 0.00 C ATOM 0 H LEU A 17 -14.696 3.637 -6.769 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.269 1.493 -5.638 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.191 1.497 -7.279 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.229 1.596 -5.818 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.476 -0.760 -6.459 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.496 -1.688 -4.384 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.469 -0.279 -4.033 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.240 -0.106 -4.052 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.707 -1.870 -6.545 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.494 -0.296 -6.277 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.569 -0.587 -7.770 1.00 0.00 H new ATOM 283 N LYS A 18 -13.877 2.805 -3.771 1.00 0.00 N ATOM 284 CA LYS A 18 -13.452 3.004 -2.363 1.00 0.00 C ATOM 285 C LYS A 18 -14.657 3.303 -1.474 1.00 0.00 C ATOM 286 O LYS A 18 -14.820 2.723 -0.420 1.00 0.00 O ATOM 287 CB LYS A 18 -12.490 4.201 -2.322 1.00 0.00 C ATOM 288 CG LYS A 18 -12.481 4.803 -0.915 1.00 0.00 C ATOM 289 CD LYS A 18 -11.207 5.629 -0.732 1.00 0.00 C ATOM 290 CE LYS A 18 -10.153 4.777 -0.028 1.00 0.00 C ATOM 291 NZ LYS A 18 -9.877 3.537 -0.806 1.00 0.00 N ATOM 0 H LYS A 18 -13.245 3.190 -4.473 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.968 2.098 -1.997 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.485 3.883 -2.599 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.798 4.953 -3.049 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.360 5.431 -0.769 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.527 4.011 -0.167 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.834 5.964 -1.700 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.420 6.523 -0.146 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.234 5.351 0.091 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.497 4.516 0.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.066 3.038 -0.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.713 2.919 -0.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.659 3.787 -1.792 1.00 0.00 H new ATOM 305 N LYS A 19 -15.483 4.204 -1.911 1.00 0.00 N ATOM 306 CA LYS A 19 -16.665 4.533 -1.100 1.00 0.00 C ATOM 307 C LYS A 19 -17.618 3.343 -1.067 1.00 0.00 C ATOM 308 O LYS A 19 -18.187 3.025 -0.043 1.00 0.00 O ATOM 309 CB LYS A 19 -17.382 5.732 -1.744 1.00 0.00 C ATOM 310 CG LYS A 19 -18.445 6.263 -0.778 1.00 0.00 C ATOM 311 CD LYS A 19 -17.899 7.497 -0.056 1.00 0.00 C ATOM 312 CE LYS A 19 -18.923 7.962 0.981 1.00 0.00 C ATOM 313 NZ LYS A 19 -19.030 6.972 2.090 1.00 0.00 N ATOM 0 H LYS A 19 -15.388 4.719 -2.786 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.357 4.774 -0.083 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -16.663 6.517 -1.979 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -17.845 5.432 -2.684 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -19.354 6.519 -1.323 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -18.713 5.493 -0.055 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.952 7.261 0.430 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -17.700 8.294 -0.772 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -18.630 8.933 1.380 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -19.896 8.092 0.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -19.462 7.426 2.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -19.621 6.172 1.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.081 6.626 2.339 1.00 0.00 H new ATOM 327 N HIS A 20 -17.746 2.685 -2.189 1.00 0.00 N ATOM 328 CA HIS A 20 -18.652 1.516 -2.247 1.00 0.00 C ATOM 329 C HIS A 20 -18.190 0.413 -1.303 1.00 0.00 C ATOM 330 O HIS A 20 -18.960 -0.082 -0.505 1.00 0.00 O ATOM 331 CB HIS A 20 -18.651 0.958 -3.680 1.00 0.00 C ATOM 332 CG HIS A 20 -19.465 -0.321 -3.715 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.592 -0.472 -4.290 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.180 -1.538 -3.140 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.032 -1.661 -4.120 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.188 -2.364 -3.401 1.00 0.00 N ATOM 0 H HIS A 20 -17.263 2.909 -3.059 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.650 1.839 -1.950 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.072 1.690 -4.369 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.630 0.763 -4.007 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.292 -1.780 -2.575 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -21.966 -2.034 -4.513 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -20.285 -3.336 -3.106 1.00 0.00 H new ATOM 344 N ILE A 21 -16.937 0.039 -1.406 1.00 0.00 N ATOM 345 CA ILE A 21 -16.441 -1.035 -0.511 1.00 0.00 C ATOM 346 C ILE A 21 -16.717 -0.687 0.944 1.00 0.00 C ATOM 347 O ILE A 21 -16.952 -1.560 1.759 1.00 0.00 O ATOM 348 CB ILE A 21 -14.923 -1.246 -0.735 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.560 -2.711 -0.471 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.122 -0.388 0.263 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.191 -3.616 -1.539 1.00 0.00 C ATOM 0 H ILE A 21 -16.255 0.425 -2.058 1.00 0.00 H new ATOM 0 HA ILE A 21 -16.967 -1.960 -0.747 1.00 0.00 H new ATOM 0 HB ILE A 21 -14.685 -0.966 -1.761 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.477 -2.831 -0.476 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -14.909 -3.007 0.518 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.055 -0.541 0.100 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.364 0.664 0.115 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.379 -0.679 1.281 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -14.925 -4.654 -1.340 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.275 -3.508 -1.513 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.821 -3.329 -2.523 1.00 0.00 H new ATOM 363 N ARG A 22 -16.717 0.584 1.248 1.00 0.00 N ATOM 364 CA ARG A 22 -16.980 0.978 2.649 1.00 0.00 C ATOM 365 C ARG A 22 -18.444 0.766 2.998 1.00 0.00 C ATOM 366 O ARG A 22 -18.763 0.357 4.084 1.00 0.00 O ATOM 367 CB ARG A 22 -16.629 2.462 2.819 1.00 0.00 C ATOM 368 CG ARG A 22 -15.107 2.607 2.899 1.00 0.00 C ATOM 369 CD ARG A 22 -14.754 4.068 3.175 1.00 0.00 C ATOM 370 NE ARG A 22 -14.598 4.259 4.645 1.00 0.00 N ATOM 371 CZ ARG A 22 -15.657 4.253 5.407 1.00 0.00 C ATOM 372 NH1 ARG A 22 -16.459 5.281 5.379 1.00 0.00 N ATOM 373 NH2 ARG A 22 -15.879 3.218 6.172 1.00 0.00 N ATOM 0 H ARG A 22 -16.549 1.349 0.595 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.371 0.364 3.313 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.019 3.040 1.981 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.093 2.858 3.722 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.710 1.969 3.689 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.649 2.280 1.965 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.831 4.336 2.660 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.536 4.723 2.791 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.672 4.393 5.051 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -16.253 6.072 4.768 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -17.292 5.294 5.968 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -15.229 2.432 6.167 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -16.702 3.196 6.774 1.00 0.00 H new ATOM 387 N THR A 23 -19.309 1.022 2.061 1.00 0.00 N ATOM 388 CA THR A 23 -20.752 0.833 2.347 1.00 0.00 C ATOM 389 C THR A 23 -20.993 -0.513 3.011 1.00 0.00 C ATOM 390 O THR A 23 -21.969 -0.693 3.713 1.00 0.00 O ATOM 391 CB THR A 23 -21.530 0.886 1.029 1.00 0.00 C ATOM 392 OG1 THR A 23 -20.932 1.927 0.281 1.00 0.00 O ATOM 393 CG2 THR A 23 -22.970 1.363 1.272 1.00 0.00 C ATOM 0 H THR A 23 -19.083 1.350 1.122 1.00 0.00 H new ATOM 0 HA THR A 23 -21.086 1.623 3.020 1.00 0.00 H new ATOM 0 HB THR A 23 -21.524 -0.095 0.554 1.00 0.00 H new ATOM 0 HG1 THR A 23 -21.387 2.012 -0.583 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.508 1.394 0.324 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.472 0.674 1.951 1.00 0.00 H new ATOM 0 HG23 THR A 23 -22.954 2.360 1.713 1.00 0.00 H new ATOM 401 N HIS A 24 -20.103 -1.443 2.780 1.00 0.00 N ATOM 402 CA HIS A 24 -20.286 -2.779 3.405 1.00 0.00 C ATOM 403 C HIS A 24 -19.871 -2.724 4.873 1.00 0.00 C ATOM 404 O HIS A 24 -19.635 -3.740 5.496 1.00 0.00 O ATOM 405 CB HIS A 24 -19.393 -3.802 2.678 1.00 0.00 C ATOM 406 CG HIS A 24 -20.008 -4.170 1.318 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.016 -4.945 1.136 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.606 -3.800 0.046 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.261 -5.083 -0.119 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.413 -4.394 -0.831 1.00 0.00 N ATOM 0 H HIS A 24 -19.273 -1.336 2.196 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.334 -3.070 3.331 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.395 -3.388 2.534 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.281 -4.698 3.289 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.549 -5.390 1.884 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.782 -3.144 -0.193 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.059 -5.686 -0.527 1.00 0.00 H new ATOM 418 N THR A 25 -19.788 -1.524 5.396 1.00 0.00 N ATOM 419 CA THR A 25 -19.392 -1.362 6.814 1.00 0.00 C ATOM 420 C THR A 25 -20.618 -1.267 7.709 1.00 0.00 C ATOM 421 O THR A 25 -21.287 -2.249 7.962 1.00 0.00 O ATOM 422 CB THR A 25 -18.601 -0.056 6.937 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.355 0.906 6.238 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.273 -0.142 6.176 1.00 0.00 C ATOM 0 H THR A 25 -19.979 -0.656 4.896 1.00 0.00 H new ATOM 0 HA THR A 25 -18.797 -2.222 7.122 1.00 0.00 H new ATOM 0 HB THR A 25 -18.419 0.165 7.989 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.955 1.058 5.357 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.732 0.799 6.280 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.671 -0.954 6.585 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.470 -0.332 5.121 1.00 0.00 H new ATOM 432 N ASP A 26 -20.884 -0.079 8.171 1.00 0.00 N ATOM 433 CA ASP A 26 -22.058 0.121 9.052 1.00 0.00 C ATOM 434 C ASP A 26 -22.687 1.471 8.769 1.00 0.00 C ATOM 435 O ASP A 26 -23.351 2.050 9.606 1.00 0.00 O ATOM 436 CB ASP A 26 -21.589 0.084 10.516 1.00 0.00 C ATOM 437 CG ASP A 26 -21.250 -1.356 10.906 1.00 0.00 C ATOM 438 OD1 ASP A 26 -20.105 -1.719 10.693 1.00 0.00 O ATOM 439 OD2 ASP A 26 -22.154 -2.011 11.398 1.00 0.00 O ATOM 0 H ASP A 26 -20.338 0.760 7.975 1.00 0.00 H new ATOM 0 HA ASP A 26 -22.791 -0.665 8.869 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.715 0.723 10.645 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.369 0.475 11.169 1.00 0.00 H new ATOM 444 N VAL A 27 -22.462 1.936 7.580 1.00 0.00 N ATOM 445 CA VAL A 27 -23.020 3.248 7.173 1.00 0.00 C ATOM 446 C VAL A 27 -24.309 3.066 6.366 1.00 0.00 C ATOM 447 O VAL A 27 -24.499 3.672 5.331 1.00 0.00 O ATOM 448 CB VAL A 27 -21.958 3.951 6.315 1.00 0.00 C ATOM 449 CG1 VAL A 27 -21.577 3.053 5.139 1.00 0.00 C ATOM 450 CG2 VAL A 27 -22.511 5.279 5.792 1.00 0.00 C ATOM 0 H VAL A 27 -21.911 1.460 6.866 1.00 0.00 H new ATOM 0 HA VAL A 27 -23.266 3.841 8.054 1.00 0.00 H new ATOM 0 HB VAL A 27 -21.075 4.147 6.923 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.823 3.552 4.530 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -21.175 2.112 5.515 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -22.460 2.854 4.532 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -21.754 5.774 5.184 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -23.397 5.091 5.186 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -22.776 5.919 6.633 1.00 0.00 H new ATOM 460 N ARG A 28 -25.164 2.225 6.875 1.00 0.00 N ATOM 461 CA ARG A 28 -26.460 1.950 6.201 1.00 0.00 C ATOM 462 C ARG A 28 -27.627 2.185 7.193 1.00 0.00 C ATOM 463 O ARG A 28 -28.066 1.264 7.850 1.00 0.00 O ATOM 464 CB ARG A 28 -26.456 0.468 5.799 1.00 0.00 C ATOM 465 CG ARG A 28 -25.545 0.276 4.584 1.00 0.00 C ATOM 466 CD ARG A 28 -24.932 -1.125 4.629 1.00 0.00 C ATOM 467 NE ARG A 28 -24.525 -1.518 3.249 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.431 -1.940 2.409 1.00 0.00 C ATOM 469 NH1 ARG A 28 -26.106 -3.017 2.700 1.00 0.00 N ATOM 470 NH2 ARG A 28 -25.631 -1.269 1.307 1.00 0.00 N ATOM 0 H ARG A 28 -25.016 1.709 7.743 1.00 0.00 H new ATOM 0 HA ARG A 28 -26.586 2.603 5.337 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.107 -0.145 6.630 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.469 0.140 5.564 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.114 0.407 3.664 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.758 1.030 4.582 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -24.069 -1.138 5.295 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -25.653 -1.839 5.027 1.00 0.00 H new ATOM 0 HE ARG A 28 -23.547 -1.458 2.964 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -25.922 -3.514 3.571 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -26.818 -3.362 2.056 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -25.084 -0.430 1.114 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -26.335 -1.584 0.639 1.00 0.00 H new ATOM 484 N PRO A 29 -28.102 3.425 7.296 1.00 0.00 N ATOM 485 CA PRO A 29 -29.208 3.753 8.213 1.00 0.00 C ATOM 486 C PRO A 29 -30.524 3.046 7.860 1.00 0.00 C ATOM 487 O PRO A 29 -31.383 2.895 8.706 1.00 0.00 O ATOM 488 CB PRO A 29 -29.390 5.279 8.081 1.00 0.00 C ATOM 489 CG PRO A 29 -28.293 5.799 7.111 1.00 0.00 C ATOM 490 CD PRO A 29 -27.564 4.573 6.543 1.00 0.00 C ATOM 0 HA PRO A 29 -28.966 3.423 9.223 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -30.383 5.515 7.698 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -29.301 5.761 9.054 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -28.738 6.387 6.308 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -27.595 6.452 7.635 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -27.748 4.465 5.474 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -26.485 4.660 6.674 1.00 0.00 H new ATOM 498 N TYR A 30 -30.669 2.630 6.633 1.00 0.00 N ATOM 499 CA TYR A 30 -31.936 1.938 6.256 1.00 0.00 C ATOM 500 C TYR A 30 -31.921 0.479 6.717 1.00 0.00 C ATOM 501 O TYR A 30 -31.589 -0.405 5.959 1.00 0.00 O ATOM 502 CB TYR A 30 -32.078 1.974 4.724 1.00 0.00 C ATOM 503 CG TYR A 30 -32.209 3.427 4.260 1.00 0.00 C ATOM 504 CD1 TYR A 30 -33.349 4.150 4.545 1.00 0.00 C ATOM 505 CD2 TYR A 30 -31.192 4.035 3.549 1.00 0.00 C ATOM 506 CE1 TYR A 30 -33.471 5.459 4.127 1.00 0.00 C ATOM 507 CE2 TYR A 30 -31.315 5.344 3.132 1.00 0.00 C ATOM 508 CZ TYR A 30 -32.456 6.066 3.418 1.00 0.00 C ATOM 509 OH TYR A 30 -32.579 7.376 3.002 1.00 0.00 O ATOM 0 H TYR A 30 -29.981 2.735 5.887 1.00 0.00 H new ATOM 0 HA TYR A 30 -32.772 2.446 6.737 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -31.211 1.508 4.256 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.953 1.402 4.415 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -34.152 3.688 5.100 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -30.294 3.481 3.318 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -34.369 6.013 4.357 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -30.512 5.807 2.578 1.00 0.00 H new ATOM 0 HH TYR A 30 -31.770 7.643 2.517 1.00 0.00 H new ATOM 519 N HIS A 31 -32.292 0.258 7.954 1.00 0.00 N ATOM 520 CA HIS A 31 -32.303 -1.140 8.478 1.00 0.00 C ATOM 521 C HIS A 31 -33.685 -1.782 8.337 1.00 0.00 C ATOM 522 O HIS A 31 -34.694 -1.135 8.535 1.00 0.00 O ATOM 523 CB HIS A 31 -31.939 -1.098 9.971 1.00 0.00 C ATOM 524 CG HIS A 31 -30.787 -0.115 10.192 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.575 -0.377 10.012 1.00 0.00 N ATOM 526 CD2 HIS A 31 -30.817 1.199 10.620 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.841 0.627 10.279 1.00 0.00 C ATOM 528 NE2 HIS A 31 -29.551 1.680 10.676 1.00 0.00 N ATOM 0 H HIS A 31 -32.584 0.977 8.616 1.00 0.00 H new ATOM 0 HA HIS A 31 -31.588 -1.730 7.905 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.806 -0.796 10.558 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -31.653 -2.092 10.314 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -31.709 1.755 10.870 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.764 0.625 10.193 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -29.227 2.607 10.951 1.00 0.00 H new ATOM 536 N CYS A 32 -33.704 -3.052 7.996 1.00 0.00 N ATOM 537 CA CYS A 32 -35.011 -3.745 7.842 1.00 0.00 C ATOM 538 C CYS A 32 -35.756 -3.775 9.171 1.00 0.00 C ATOM 539 O CYS A 32 -35.152 -3.727 10.224 1.00 0.00 O ATOM 540 CB CYS A 32 -34.753 -5.199 7.392 1.00 0.00 C ATOM 541 SG CYS A 32 -36.100 -6.390 7.662 1.00 0.00 S ATOM 0 H CYS A 32 -32.879 -3.626 7.821 1.00 0.00 H new ATOM 0 HA CYS A 32 -35.611 -3.211 7.105 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -34.516 -5.189 6.328 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -33.867 -5.564 7.912 1.00 0.00 H new ATOM 0 HG CYS A 32 -36.177 -7.196 6.645 1.00 0.00 H new ATOM 546 N THR A 33 -37.057 -3.852 9.103 1.00 0.00 N ATOM 547 CA THR A 33 -37.847 -3.886 10.359 1.00 0.00 C ATOM 548 C THR A 33 -37.863 -5.295 10.947 1.00 0.00 C ATOM 549 O THR A 33 -38.634 -5.591 11.839 1.00 0.00 O ATOM 550 CB THR A 33 -39.284 -3.459 10.040 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.160 -2.357 9.162 1.00 0.00 O ATOM 552 CG2 THR A 33 -39.973 -2.883 11.284 1.00 0.00 C ATOM 0 H THR A 33 -37.600 -3.892 8.240 1.00 0.00 H new ATOM 0 HA THR A 33 -37.395 -3.211 11.086 1.00 0.00 H new ATOM 0 HB THR A 33 -39.844 -4.310 9.653 1.00 0.00 H new ATOM 0 HG1 THR A 33 -40.052 -2.033 8.915 1.00 0.00 H new ATOM 0 HG21 THR A 33 -40.991 -2.587 11.032 1.00 0.00 H new ATOM 0 HG22 THR A 33 -39.998 -3.639 12.069 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.419 -2.013 11.636 1.00 0.00 H new ATOM 560 N TYR A 34 -37.007 -6.137 10.430 1.00 0.00 N ATOM 561 CA TYR A 34 -36.945 -7.534 10.936 1.00 0.00 C ATOM 562 C TYR A 34 -35.499 -8.012 10.999 1.00 0.00 C ATOM 563 O TYR A 34 -34.976 -8.297 12.058 1.00 0.00 O ATOM 564 CB TYR A 34 -37.709 -8.452 9.965 1.00 0.00 C ATOM 565 CG TYR A 34 -39.165 -7.996 9.850 1.00 0.00 C ATOM 566 CD1 TYR A 34 -39.510 -6.951 9.020 1.00 0.00 C ATOM 567 CD2 TYR A 34 -40.157 -8.640 10.560 1.00 0.00 C ATOM 568 CE1 TYR A 34 -40.828 -6.558 8.899 1.00 0.00 C ATOM 569 CE2 TYR A 34 -41.473 -8.246 10.440 1.00 0.00 C ATOM 570 CZ TYR A 34 -41.818 -7.202 9.609 1.00 0.00 C ATOM 571 OH TYR A 34 -43.134 -6.804 9.495 1.00 0.00 O ATOM 0 H TYR A 34 -36.351 -5.916 9.681 1.00 0.00 H new ATOM 0 HA TYR A 34 -37.385 -7.566 11.933 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -37.235 -8.432 8.984 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -37.669 -9.482 10.318 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -38.744 -6.436 8.460 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -39.901 -9.459 11.215 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -41.085 -5.740 8.243 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -42.239 -8.760 11.002 1.00 0.00 H new ATOM 0 HH TYR A 34 -43.697 -7.369 10.065 1.00 0.00 H new ATOM 581 N CYS A 35 -34.883 -8.087 9.853 1.00 0.00 N ATOM 582 CA CYS A 35 -33.471 -8.542 9.798 1.00 0.00 C ATOM 583 C CYS A 35 -32.529 -7.507 10.380 1.00 0.00 C ATOM 584 O CYS A 35 -32.938 -6.429 10.764 1.00 0.00 O ATOM 585 CB CYS A 35 -33.078 -8.731 8.327 1.00 0.00 C ATOM 586 SG CYS A 35 -34.177 -9.689 7.280 1.00 0.00 S ATOM 0 H CYS A 35 -35.299 -7.852 8.952 1.00 0.00 H new ATOM 0 HA CYS A 35 -33.393 -9.466 10.371 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -32.968 -7.743 7.881 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -32.096 -9.203 8.301 1.00 0.00 H new ATOM 0 HG CYS A 35 -35.392 -9.244 7.404 1.00 0.00 H new ATOM 591 N ASN A 36 -31.277 -7.866 10.430 1.00 0.00 N ATOM 592 CA ASN A 36 -30.263 -6.940 10.972 1.00 0.00 C ATOM 593 C ASN A 36 -29.498 -6.316 9.817 1.00 0.00 C ATOM 594 O ASN A 36 -28.526 -5.614 10.009 1.00 0.00 O ATOM 595 CB ASN A 36 -29.285 -7.741 11.844 1.00 0.00 C ATOM 596 CG ASN A 36 -28.348 -6.773 12.570 1.00 0.00 C ATOM 597 OD1 ASN A 36 -27.198 -6.619 12.210 1.00 0.00 O ATOM 598 ND2 ASN A 36 -28.799 -6.103 13.596 1.00 0.00 N ATOM 0 H ASN A 36 -30.917 -8.767 10.115 1.00 0.00 H new ATOM 0 HA ASN A 36 -30.742 -6.160 11.563 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -29.834 -8.345 12.566 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -28.708 -8.429 11.226 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -28.187 -5.454 14.091 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -29.764 -6.228 13.903 1.00 0.00 H new ATOM 605 N PHE A 37 -29.967 -6.594 8.622 1.00 0.00 N ATOM 606 CA PHE A 37 -29.301 -6.041 7.422 1.00 0.00 C ATOM 607 C PHE A 37 -29.758 -4.621 7.165 1.00 0.00 C ATOM 608 O PHE A 37 -30.727 -4.164 7.740 1.00 0.00 O ATOM 609 CB PHE A 37 -29.683 -6.906 6.213 1.00 0.00 C ATOM 610 CG PHE A 37 -28.563 -6.834 5.176 1.00 0.00 C ATOM 611 CD1 PHE A 37 -27.402 -7.569 5.340 1.00 0.00 C ATOM 612 CD2 PHE A 37 -28.694 -6.027 4.062 1.00 0.00 C ATOM 613 CE1 PHE A 37 -26.391 -7.496 4.405 1.00 0.00 C ATOM 614 CE2 PHE A 37 -27.682 -5.955 3.127 1.00 0.00 C ATOM 615 CZ PHE A 37 -26.531 -6.689 3.299 1.00 0.00 C ATOM 0 H PHE A 37 -30.781 -7.180 8.437 1.00 0.00 H new ATOM 0 HA PHE A 37 -28.222 -6.042 7.580 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -29.842 -7.938 6.524 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -30.620 -6.555 5.780 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -27.287 -8.204 6.206 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -29.595 -5.448 3.922 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -25.488 -8.073 4.541 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -27.793 -5.322 2.259 1.00 0.00 H new ATOM 0 HZ PHE A 37 -25.739 -6.632 2.567 1.00 0.00 H new ATOM 625 N SER A 38 -29.057 -3.943 6.306 1.00 0.00 N ATOM 626 CA SER A 38 -29.445 -2.553 6.010 1.00 0.00 C ATOM 627 C SER A 38 -28.914 -2.119 4.656 1.00 0.00 C ATOM 628 O SER A 38 -28.113 -2.805 4.052 1.00 0.00 O ATOM 629 CB SER A 38 -28.853 -1.652 7.094 1.00 0.00 C ATOM 630 OG SER A 38 -29.389 -0.371 6.813 1.00 0.00 O ATOM 0 H SER A 38 -28.241 -4.292 5.803 1.00 0.00 H new ATOM 0 HA SER A 38 -30.532 -2.479 5.991 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.134 -1.991 8.091 1.00 0.00 H new ATOM 0 HB3 SER A 38 -27.764 -1.645 7.055 1.00 0.00 H new ATOM 0 HG SER A 38 -29.126 0.256 7.519 1.00 0.00 H new ATOM 636 N PHE A 39 -29.377 -0.983 4.203 1.00 0.00 N ATOM 637 CA PHE A 39 -28.924 -0.470 2.895 1.00 0.00 C ATOM 638 C PHE A 39 -28.542 1.003 2.994 1.00 0.00 C ATOM 639 O PHE A 39 -28.906 1.683 3.930 1.00 0.00 O ATOM 640 CB PHE A 39 -30.090 -0.647 1.924 1.00 0.00 C ATOM 641 CG PHE A 39 -30.705 -2.026 2.180 1.00 0.00 C ATOM 642 CD1 PHE A 39 -31.577 -2.216 3.238 1.00 0.00 C ATOM 643 CD2 PHE A 39 -30.354 -3.113 1.398 1.00 0.00 C ATOM 644 CE1 PHE A 39 -32.084 -3.470 3.512 1.00 0.00 C ATOM 645 CE2 PHE A 39 -30.865 -4.367 1.675 1.00 0.00 C ATOM 646 CZ PHE A 39 -31.728 -4.543 2.733 1.00 0.00 C ATOM 0 H PHE A 39 -30.051 -0.393 4.691 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.041 -1.011 2.555 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.833 0.136 2.072 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.745 -0.568 0.893 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -31.863 -1.376 3.854 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -29.677 -2.980 0.567 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -32.762 -3.608 4.341 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -30.587 -5.210 1.060 1.00 0.00 H new ATOM 0 HZ PHE A 39 -32.124 -5.524 2.950 1.00 0.00 H new ATOM 656 N LYS A 40 -27.800 1.461 2.030 1.00 0.00 N ATOM 657 CA LYS A 40 -27.374 2.881 2.039 1.00 0.00 C ATOM 658 C LYS A 40 -28.416 3.779 1.379 1.00 0.00 C ATOM 659 O LYS A 40 -28.376 4.985 1.528 1.00 0.00 O ATOM 660 CB LYS A 40 -26.049 2.956 1.253 1.00 0.00 C ATOM 661 CG LYS A 40 -25.594 4.415 1.080 1.00 0.00 C ATOM 662 CD LYS A 40 -25.475 5.079 2.450 1.00 0.00 C ATOM 663 CE LYS A 40 -24.392 6.157 2.393 1.00 0.00 C ATOM 664 NZ LYS A 40 -24.634 7.197 3.431 1.00 0.00 N ATOM 0 H LYS A 40 -27.470 0.912 1.236 1.00 0.00 H new ATOM 0 HA LYS A 40 -27.254 3.228 3.065 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -25.278 2.390 1.777 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -26.175 2.492 0.275 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -24.635 4.449 0.563 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -26.308 4.959 0.462 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -26.429 5.520 2.738 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -25.226 4.336 3.207 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -23.412 5.704 2.545 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -24.381 6.617 1.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -23.889 7.921 3.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -25.560 7.641 3.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -24.622 6.757 4.373 1.00 0.00 H new ATOM 678 N THR A 41 -29.341 3.172 0.675 1.00 0.00 N ATOM 679 CA THR A 41 -30.395 3.979 -0.004 1.00 0.00 C ATOM 680 C THR A 41 -31.787 3.428 0.270 1.00 0.00 C ATOM 681 O THR A 41 -31.948 2.274 0.614 1.00 0.00 O ATOM 682 CB THR A 41 -30.136 3.920 -1.509 1.00 0.00 C ATOM 683 OG1 THR A 41 -30.607 2.650 -1.917 1.00 0.00 O ATOM 684 CG2 THR A 41 -28.628 3.886 -1.800 1.00 0.00 C ATOM 0 H THR A 41 -29.409 2.163 0.544 1.00 0.00 H new ATOM 0 HA THR A 41 -30.354 5.000 0.375 1.00 0.00 H new ATOM 0 HB THR A 41 -30.601 4.775 -2.001 1.00 0.00 H new ATOM 0 HG1 THR A 41 -30.471 2.545 -2.882 1.00 0.00 H new ATOM 0 HG21 THR A 41 -28.466 3.844 -2.877 1.00 0.00 H new ATOM 0 HG22 THR A 41 -28.159 4.784 -1.397 1.00 0.00 H new ATOM 0 HG23 THR A 41 -28.187 3.006 -1.332 1.00 0.00 H new ATOM 692 N LYS A 42 -32.769 4.274 0.109 1.00 0.00 N ATOM 693 CA LYS A 42 -34.156 3.837 0.349 1.00 0.00 C ATOM 694 C LYS A 42 -34.636 2.936 -0.781 1.00 0.00 C ATOM 695 O LYS A 42 -35.629 2.247 -0.652 1.00 0.00 O ATOM 696 CB LYS A 42 -35.054 5.081 0.408 1.00 0.00 C ATOM 697 CG LYS A 42 -36.496 4.650 0.682 1.00 0.00 C ATOM 698 CD LYS A 42 -37.122 5.612 1.694 1.00 0.00 C ATOM 699 CE LYS A 42 -38.639 5.411 1.705 1.00 0.00 C ATOM 700 NZ LYS A 42 -39.309 6.438 0.857 1.00 0.00 N ATOM 0 H LYS A 42 -32.661 5.247 -0.179 1.00 0.00 H new ATOM 0 HA LYS A 42 -34.200 3.280 1.285 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -34.709 5.756 1.191 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -34.998 5.629 -0.533 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -37.071 4.651 -0.244 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -36.517 3.631 1.069 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -36.712 5.432 2.688 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -36.881 6.642 1.432 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -38.882 4.414 1.339 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -39.013 5.475 2.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -40.338 6.287 0.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -39.092 7.387 1.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -38.965 6.358 -0.121 1.00 0.00 H new ATOM 714 N GLY A 43 -33.923 2.960 -1.874 1.00 0.00 N ATOM 715 CA GLY A 43 -34.324 2.107 -3.026 1.00 0.00 C ATOM 716 C GLY A 43 -34.050 0.638 -2.705 1.00 0.00 C ATOM 717 O GLY A 43 -34.963 -0.158 -2.590 1.00 0.00 O ATOM 0 H GLY A 43 -33.088 3.528 -2.018 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -35.382 2.249 -3.244 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -33.772 2.403 -3.918 1.00 0.00 H new ATOM 721 N ASN A 44 -32.795 0.308 -2.567 1.00 0.00 N ATOM 722 CA ASN A 44 -32.445 -1.094 -2.255 1.00 0.00 C ATOM 723 C ASN A 44 -33.321 -1.621 -1.123 1.00 0.00 C ATOM 724 O ASN A 44 -33.667 -2.785 -1.091 1.00 0.00 O ATOM 725 CB ASN A 44 -30.977 -1.136 -1.811 1.00 0.00 C ATOM 726 CG ASN A 44 -30.073 -1.094 -3.045 1.00 0.00 C ATOM 727 OD1 ASN A 44 -30.170 -1.922 -3.928 1.00 0.00 O ATOM 728 ND2 ASN A 44 -29.182 -0.145 -3.145 1.00 0.00 N ATOM 0 H ASN A 44 -32.006 0.948 -2.657 1.00 0.00 H new ATOM 0 HA ASN A 44 -32.602 -1.713 -3.138 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -30.759 -0.291 -1.157 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -30.785 -2.042 -1.236 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -28.572 -0.102 -3.962 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.096 0.553 -2.407 1.00 0.00 H new ATOM 735 N LEU A 45 -33.663 -0.751 -0.212 1.00 0.00 N ATOM 736 CA LEU A 45 -34.515 -1.183 0.922 1.00 0.00 C ATOM 737 C LEU A 45 -35.828 -1.748 0.393 1.00 0.00 C ATOM 738 O LEU A 45 -36.253 -2.818 0.782 1.00 0.00 O ATOM 739 CB LEU A 45 -34.796 0.060 1.806 1.00 0.00 C ATOM 740 CG LEU A 45 -35.789 -0.272 2.958 1.00 0.00 C ATOM 741 CD1 LEU A 45 -37.245 -0.371 2.428 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.381 -1.593 3.639 1.00 0.00 C ATOM 0 H LEU A 45 -33.390 0.232 -0.207 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.013 -1.957 1.503 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.860 0.428 2.226 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -35.206 0.861 1.190 1.00 0.00 H new ATOM 0 HG LEU A 45 -35.749 0.536 3.688 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.918 -0.604 3.253 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -37.535 0.580 1.981 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.306 -1.159 1.677 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -36.080 -1.819 4.444 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.398 -2.400 2.907 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.376 -1.496 4.049 1.00 0.00 H new ATOM 754 N THR A 46 -36.446 -1.015 -0.495 1.00 0.00 N ATOM 755 CA THR A 46 -37.731 -1.487 -1.066 1.00 0.00 C ATOM 756 C THR A 46 -37.560 -2.851 -1.717 1.00 0.00 C ATOM 757 O THR A 46 -38.434 -3.691 -1.643 1.00 0.00 O ATOM 758 CB THR A 46 -38.178 -0.486 -2.134 1.00 0.00 C ATOM 759 OG1 THR A 46 -38.686 0.624 -1.420 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.384 -1.023 -2.918 1.00 0.00 C ATOM 0 H THR A 46 -36.115 -0.116 -0.845 1.00 0.00 H new ATOM 0 HA THR A 46 -38.470 -1.568 -0.269 1.00 0.00 H new ATOM 0 HB THR A 46 -37.348 -0.273 -2.808 1.00 0.00 H new ATOM 0 HG1 THR A 46 -38.990 1.308 -2.052 1.00 0.00 H new ATOM 0 HG21 THR A 46 -39.683 -0.294 -3.671 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.113 -1.959 -3.407 1.00 0.00 H new ATOM 0 HG23 THR A 46 -40.214 -1.199 -2.234 1.00 0.00 H new ATOM 768 N LYS A 47 -36.434 -3.047 -2.347 1.00 0.00 N ATOM 769 CA LYS A 47 -36.192 -4.353 -3.009 1.00 0.00 C ATOM 770 C LYS A 47 -36.261 -5.486 -1.991 1.00 0.00 C ATOM 771 O LYS A 47 -36.792 -6.542 -2.269 1.00 0.00 O ATOM 772 CB LYS A 47 -34.787 -4.328 -3.639 1.00 0.00 C ATOM 773 CG LYS A 47 -34.569 -5.602 -4.470 1.00 0.00 C ATOM 774 CD LYS A 47 -35.562 -5.635 -5.640 1.00 0.00 C ATOM 775 CE LYS A 47 -34.907 -6.333 -6.833 1.00 0.00 C ATOM 776 NZ LYS A 47 -34.013 -7.431 -6.371 1.00 0.00 N ATOM 0 H LYS A 47 -35.680 -2.365 -2.430 1.00 0.00 H new ATOM 0 HA LYS A 47 -36.953 -4.519 -3.771 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -34.677 -3.447 -4.271 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -34.029 -4.257 -2.859 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -33.547 -5.631 -4.847 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -34.702 -6.484 -3.843 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -36.470 -6.163 -5.348 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -35.856 -4.621 -5.912 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -35.676 -6.736 -7.493 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -34.334 -5.611 -7.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -33.902 -8.132 -7.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -33.082 -7.039 -6.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -34.430 -7.890 -5.536 1.00 0.00 H new ATOM 790 N HIS A 48 -35.721 -5.244 -0.826 1.00 0.00 N ATOM 791 CA HIS A 48 -35.747 -6.298 0.220 1.00 0.00 C ATOM 792 C HIS A 48 -37.165 -6.494 0.745 1.00 0.00 C ATOM 793 O HIS A 48 -37.525 -7.570 1.181 1.00 0.00 O ATOM 794 CB HIS A 48 -34.844 -5.856 1.383 1.00 0.00 C ATOM 795 CG HIS A 48 -34.961 -6.865 2.527 1.00 0.00 C ATOM 796 ND1 HIS A 48 -34.675 -8.106 2.438 1.00 0.00 N ATOM 797 CD2 HIS A 48 -35.372 -6.678 3.843 1.00 0.00 C ATOM 798 CE1 HIS A 48 -34.863 -8.702 3.553 1.00 0.00 C ATOM 799 NE2 HIS A 48 -35.296 -7.862 4.463 1.00 0.00 N ATOM 0 H HIS A 48 -35.268 -4.370 -0.558 1.00 0.00 H new ATOM 0 HA HIS A 48 -35.396 -7.237 -0.208 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -33.809 -5.787 1.049 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -35.135 -4.864 1.727 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -34.341 -8.562 1.589 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -35.694 -5.746 4.284 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -34.689 -9.754 3.723 1.00 0.00 H new ATOM 807 N MET A 49 -37.943 -5.449 0.696 1.00 0.00 N ATOM 808 CA MET A 49 -39.338 -5.554 1.186 1.00 0.00 C ATOM 809 C MET A 49 -40.261 -6.037 0.075 1.00 0.00 C ATOM 810 O MET A 49 -41.328 -6.559 0.332 1.00 0.00 O ATOM 811 CB MET A 49 -39.797 -4.161 1.644 1.00 0.00 C ATOM 812 CG MET A 49 -39.230 -3.880 3.037 1.00 0.00 C ATOM 813 SD MET A 49 -40.059 -4.658 4.445 1.00 0.00 S ATOM 814 CE MET A 49 -38.568 -5.192 5.321 1.00 0.00 C ATOM 0 H MET A 49 -37.672 -4.533 0.339 1.00 0.00 H new ATOM 0 HA MET A 49 -39.377 -6.267 2.009 1.00 0.00 H new ATOM 0 HB2 MET A 49 -39.456 -3.402 0.939 1.00 0.00 H new ATOM 0 HB3 MET A 49 -40.886 -4.112 1.664 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.186 -4.193 3.045 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.240 -2.801 3.194 1.00 0.00 H new ATOM 0 HE1 MET A 49 -38.850 -5.706 6.240 1.00 0.00 H new ATOM 0 HE2 MET A 49 -37.996 -5.870 4.687 1.00 0.00 H new ATOM 0 HE3 MET A 49 -37.958 -4.322 5.565 1.00 0.00 H new ATOM 824 N LYS A 50 -39.833 -5.855 -1.145 1.00 0.00 N ATOM 825 CA LYS A 50 -40.672 -6.298 -2.285 1.00 0.00 C ATOM 826 C LYS A 50 -40.909 -7.801 -2.223 1.00 0.00 C ATOM 827 O LYS A 50 -42.021 -8.265 -2.372 1.00 0.00 O ATOM 828 CB LYS A 50 -39.931 -5.966 -3.589 1.00 0.00 C ATOM 829 CG LYS A 50 -40.834 -6.296 -4.778 1.00 0.00 C ATOM 830 CD LYS A 50 -40.180 -5.779 -6.062 1.00 0.00 C ATOM 831 CE LYS A 50 -40.812 -6.479 -7.266 1.00 0.00 C ATOM 832 NZ LYS A 50 -40.516 -5.729 -8.520 1.00 0.00 N ATOM 0 H LYS A 50 -38.945 -5.422 -1.396 1.00 0.00 H new ATOM 0 HA LYS A 50 -41.635 -5.789 -2.242 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -39.657 -4.911 -3.607 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -39.005 -6.537 -3.651 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -40.991 -7.373 -4.843 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -41.814 -5.838 -4.644 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -40.313 -4.700 -6.143 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -39.107 -5.967 -6.039 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -40.429 -7.497 -7.345 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -41.890 -6.554 -7.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -40.952 -6.218 -9.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -40.902 -4.766 -8.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -39.487 -5.679 -8.660 1.00 0.00 H new ATOM 846 N SER A 51 -39.853 -8.537 -2.003 1.00 0.00 N ATOM 847 CA SER A 51 -39.994 -10.011 -1.927 1.00 0.00 C ATOM 848 C SER A 51 -40.939 -10.403 -0.797 1.00 0.00 C ATOM 849 O SER A 51 -41.215 -9.614 0.086 1.00 0.00 O ATOM 850 CB SER A 51 -38.610 -10.615 -1.649 1.00 0.00 C ATOM 851 OG SER A 51 -38.861 -12.003 -1.489 1.00 0.00 O ATOM 0 H SER A 51 -38.906 -8.180 -1.874 1.00 0.00 H new ATOM 0 HA SER A 51 -40.401 -10.382 -2.868 1.00 0.00 H new ATOM 0 HB2 SER A 51 -37.921 -10.427 -2.472 1.00 0.00 H new ATOM 0 HB3 SER A 51 -38.161 -10.186 -0.753 1.00 0.00 H new ATOM 0 HG SER A 51 -38.018 -12.469 -1.308 1.00 0.00 H new ATOM 857 N LYS A 52 -41.420 -11.615 -0.842 1.00 0.00 N ATOM 858 CA LYS A 52 -42.348 -12.070 0.224 1.00 0.00 C ATOM 859 C LYS A 52 -41.586 -12.409 1.501 1.00 0.00 C ATOM 860 O LYS A 52 -42.035 -13.204 2.302 1.00 0.00 O ATOM 861 CB LYS A 52 -43.074 -13.332 -0.273 1.00 0.00 C ATOM 862 CG LYS A 52 -44.508 -13.342 0.268 1.00 0.00 C ATOM 863 CD LYS A 52 -45.253 -14.548 -0.308 1.00 0.00 C ATOM 864 CE LYS A 52 -45.985 -14.121 -1.581 1.00 0.00 C ATOM 865 NZ LYS A 52 -46.999 -13.071 -1.274 1.00 0.00 N ATOM 0 H LYS A 52 -41.211 -12.303 -1.566 1.00 0.00 H new ATOM 0 HA LYS A 52 -43.056 -11.271 0.445 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -43.085 -13.353 -1.363 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -42.543 -14.224 0.058 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -44.499 -13.391 1.357 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -45.019 -12.419 -0.005 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -44.552 -15.353 -0.529 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -45.963 -14.936 0.422 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -45.269 -13.741 -2.309 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -46.473 -14.984 -2.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -47.827 -13.198 -1.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -47.292 -13.151 -0.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -46.586 -12.131 -1.439 1.00 0.00 H new ATOM 879 N ALA A 53 -40.445 -11.799 1.667 1.00 0.00 N ATOM 880 CA ALA A 53 -39.642 -12.075 2.884 1.00 0.00 C ATOM 881 C ALA A 53 -40.525 -12.039 4.125 1.00 0.00 C ATOM 882 O ALA A 53 -41.102 -13.037 4.509 1.00 0.00 O ATOM 883 CB ALA A 53 -38.570 -10.986 3.012 1.00 0.00 C ATOM 0 H ALA A 53 -40.039 -11.127 1.016 1.00 0.00 H new ATOM 0 HA ALA A 53 -39.189 -13.063 2.800 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -37.968 -11.171 3.902 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -37.929 -11.001 2.131 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -39.050 -10.011 3.095 1.00 0.00 H new ATOM 889 N HIS A 54 -40.611 -10.888 4.732 1.00 0.00 N ATOM 890 CA HIS A 54 -41.445 -10.764 5.944 1.00 0.00 C ATOM 891 C HIS A 54 -42.039 -9.369 6.071 1.00 0.00 C ATOM 892 O HIS A 54 -41.458 -8.496 6.686 1.00 0.00 O ATOM 893 CB HIS A 54 -40.568 -11.044 7.161 1.00 0.00 C ATOM 894 CG HIS A 54 -39.117 -10.663 6.856 1.00 0.00 C ATOM 895 ND1 HIS A 54 -38.186 -11.502 6.618 1.00 0.00 N ATOM 896 CD2 HIS A 54 -38.498 -9.412 6.814 1.00 0.00 C ATOM 897 CE1 HIS A 54 -37.069 -10.914 6.442 1.00 0.00 C ATOM 898 NE2 HIS A 54 -37.201 -9.618 6.550 1.00 0.00 N ATOM 0 H HIS A 54 -40.138 -10.034 4.437 1.00 0.00 H new ATOM 0 HA HIS A 54 -42.267 -11.477 5.878 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -40.929 -10.477 8.019 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -40.628 -12.099 7.428 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -38.318 -12.512 6.574 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -38.976 -8.456 6.966 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -36.138 -11.419 6.232 1.00 0.00 H new ATOM 906 N SER A 55 -43.190 -9.192 5.481 1.00 0.00 N ATOM 907 CA SER A 55 -43.862 -7.868 5.544 1.00 0.00 C ATOM 908 C SER A 55 -45.345 -8.046 5.841 1.00 0.00 C ATOM 909 O SER A 55 -46.097 -7.092 5.873 1.00 0.00 O ATOM 910 CB SER A 55 -43.708 -7.180 4.179 1.00 0.00 C ATOM 911 OG SER A 55 -42.412 -7.561 3.743 1.00 0.00 O ATOM 0 H SER A 55 -43.692 -9.909 4.958 1.00 0.00 H new ATOM 0 HA SER A 55 -43.410 -7.267 6.333 1.00 0.00 H new ATOM 0 HB2 SER A 55 -44.476 -7.508 3.479 1.00 0.00 H new ATOM 0 HB3 SER A 55 -43.797 -6.097 4.266 1.00 0.00 H new ATOM 0 HG SER A 55 -42.231 -7.161 2.867 1.00 0.00 H new