USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=25 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 33 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.3: A 55 SER OG : rot -57:sc= 0.0837 USER MOD Set 2.1: A 32 CYS SG : rot 139:sc= -1.34! USER MOD Set 2.2: A 35 CYS SG : rot 54:sc= 0.0412 USER MOD Set 2.3: A 48 HIS : no HE2:sc= -0.0634 X(o=-2.2,f=-2.3) USER MOD Set 2.4: A 54 HIS : no HE2:sc= -0.827 K(o=-2.2,f=-5.5) USER MOD Set 3.1: A 4 CYS SG : rot 110:sc= 0.563 USER MOD Set 3.2: A 7 CYS SG : rot 71:sc= 0.231 USER MOD Set 3.3: A 20 HIS : no HD1:sc= -4.61! C(o=-3.6!,f=-5.9!) USER MOD Set 3.4: A 24 HIS : no HE2:sc= 0.204 K(o=-3.6,f=-6.3) 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+ -171:sc= -0.786 (180deg=-1.14) USER MOD Single : A 15 SER OG : rot 180:sc= -0.198 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= -0.166 (180deg=-0.166) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 78:sc= 0.477 USER MOD Single : A 25 THR OG1 : rot -105:sc= -0.442! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 HIS : no HD1:sc= -2.13 X(o=-2.1,f=-2.2!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.0409 X(o=-0.041,f=-0.3) USER MOD Single : A 38 SER OG : rot 172:sc= -2.16! USER MOD Single : A 40 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.471) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.165) USER MOD Single : A 44 ASN :FLIP amide:sc= -0.0259 F(o=-1.7!,f=-0.026) USER MOD Single : A 46 THR OG1 : rot 93:sc= 1.28 USER MOD Single : A 47 LYS NZ :NH3+ -163:sc= -0.222 (180deg=-0.833) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 175:sc= -0.961 (180deg=-1.09) USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -11.480 -2.334 -9.842 1.00 0.00 N ATOM 26 CA TYR A 2 -12.495 -1.753 -8.928 1.00 0.00 C ATOM 27 C TYR A 2 -13.826 -2.487 -9.047 1.00 0.00 C ATOM 28 O TYR A 2 -14.874 -1.869 -9.100 1.00 0.00 O ATOM 29 CB TYR A 2 -12.714 -0.291 -9.321 1.00 0.00 C ATOM 30 CG TYR A 2 -11.401 0.480 -9.176 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.978 0.918 -7.939 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.625 0.755 -10.284 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.797 1.621 -7.811 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.444 1.458 -10.156 1.00 0.00 C ATOM 35 CZ TYR A 2 -9.021 1.896 -8.919 1.00 0.00 C ATOM 36 OH TYR A 2 -7.839 2.598 -8.791 1.00 0.00 O ATOM 0 HA TYR A 2 -12.137 -1.842 -7.903 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -13.072 -0.230 -10.349 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.482 0.155 -8.689 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.575 0.709 -7.064 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.944 0.417 -11.259 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.478 1.959 -6.836 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.847 1.667 -11.031 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.422 2.700 -9.672 1.00 0.00 H new ATOM 46 N ILE A 3 -13.757 -3.792 -9.095 1.00 0.00 N ATOM 47 CA ILE A 3 -15.003 -4.597 -9.212 1.00 0.00 C ATOM 48 C ILE A 3 -15.316 -5.287 -7.888 1.00 0.00 C ATOM 49 O ILE A 3 -14.699 -6.277 -7.548 1.00 0.00 O ATOM 50 CB ILE A 3 -14.777 -5.664 -10.284 1.00 0.00 C ATOM 51 CG1 ILE A 3 -14.202 -5.019 -11.539 1.00 0.00 C ATOM 52 CG2 ILE A 3 -16.132 -6.296 -10.638 1.00 0.00 C ATOM 53 CD1 ILE A 3 -12.693 -5.273 -11.589 1.00 0.00 C ATOM 0 H ILE A 3 -12.892 -4.332 -9.058 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.837 -3.946 -9.475 1.00 0.00 H new ATOM 0 HB ILE A 3 -14.084 -6.418 -9.909 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.682 -5.431 -12.427 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -14.403 -3.948 -11.536 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -15.989 -7.060 -11.402 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.565 -6.751 -9.747 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.805 -5.526 -11.016 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -12.276 -4.814 -12.485 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.222 -4.840 -10.707 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -12.505 -6.346 -11.611 1.00 0.00 H new ATOM 65 N CYS A 4 -16.273 -4.762 -7.155 1.00 0.00 N ATOM 66 CA CYS A 4 -16.604 -5.406 -5.858 1.00 0.00 C ATOM 67 C CYS A 4 -16.768 -6.906 -6.031 1.00 0.00 C ATOM 68 O CYS A 4 -17.664 -7.366 -6.708 1.00 0.00 O ATOM 69 CB CYS A 4 -17.918 -4.838 -5.302 1.00 0.00 C ATOM 70 SG CYS A 4 -18.634 -5.724 -3.896 1.00 0.00 S ATOM 0 H CYS A 4 -16.822 -3.937 -7.397 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.786 -5.202 -5.167 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.746 -3.803 -5.005 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.653 -4.821 -6.107 1.00 0.00 H new ATOM 0 HG CYS A 4 -18.527 -4.996 -2.824 1.00 0.00 H new ATOM 75 N GLU A 5 -15.898 -7.639 -5.407 1.00 0.00 N ATOM 76 CA GLU A 5 -15.969 -9.115 -5.513 1.00 0.00 C ATOM 77 C GLU A 5 -17.301 -9.655 -4.993 1.00 0.00 C ATOM 78 O GLU A 5 -17.683 -10.765 -5.308 1.00 0.00 O ATOM 79 CB GLU A 5 -14.834 -9.713 -4.668 1.00 0.00 C ATOM 80 CG GLU A 5 -13.491 -9.379 -5.321 1.00 0.00 C ATOM 81 CD GLU A 5 -12.957 -10.619 -6.042 1.00 0.00 C ATOM 82 OE1 GLU A 5 -12.733 -11.595 -5.345 1.00 0.00 O ATOM 83 OE2 GLU A 5 -12.801 -10.520 -7.247 1.00 0.00 O ATOM 0 H GLU A 5 -15.140 -7.279 -4.827 1.00 0.00 H new ATOM 0 HA GLU A 5 -15.877 -9.392 -6.563 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -14.869 -9.312 -3.655 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -14.954 -10.793 -4.588 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.611 -8.557 -6.027 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -12.778 -9.048 -4.565 1.00 0.00 H new ATOM 90 N GLU A 6 -17.986 -8.868 -4.206 1.00 0.00 N ATOM 91 CA GLU A 6 -19.281 -9.335 -3.669 1.00 0.00 C ATOM 92 C GLU A 6 -20.425 -9.028 -4.634 1.00 0.00 C ATOM 93 O GLU A 6 -21.014 -9.923 -5.205 1.00 0.00 O ATOM 94 CB GLU A 6 -19.544 -8.618 -2.337 1.00 0.00 C ATOM 95 CG GLU A 6 -20.567 -9.418 -1.526 1.00 0.00 C ATOM 96 CD GLU A 6 -20.727 -8.780 -0.145 1.00 0.00 C ATOM 97 OE1 GLU A 6 -19.734 -8.245 0.322 1.00 0.00 O ATOM 98 OE2 GLU A 6 -21.832 -8.862 0.366 1.00 0.00 O ATOM 0 H GLU A 6 -17.702 -7.932 -3.918 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.233 -10.415 -3.529 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.615 -8.518 -1.775 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -19.916 -7.610 -2.520 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -21.526 -9.436 -2.044 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -20.240 -10.453 -1.426 1.00 0.00 H new ATOM 105 N CYS A 7 -20.719 -7.766 -4.796 1.00 0.00 N ATOM 106 CA CYS A 7 -21.822 -7.393 -5.720 1.00 0.00 C ATOM 107 C CYS A 7 -21.368 -7.479 -7.166 1.00 0.00 C ATOM 108 O CYS A 7 -22.017 -8.097 -7.988 1.00 0.00 O ATOM 109 CB CYS A 7 -22.232 -5.938 -5.448 1.00 0.00 C ATOM 110 SG CYS A 7 -22.409 -5.418 -3.742 1.00 0.00 S ATOM 0 H CYS A 7 -20.249 -6.988 -4.334 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.653 -8.079 -5.555 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.494 -5.289 -5.920 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.182 -5.759 -5.952 1.00 0.00 H new ATOM 0 HG CYS A 7 -21.236 -5.350 -3.185 1.00 0.00 H new ATOM 115 N GLY A 8 -20.256 -6.852 -7.444 1.00 0.00 N ATOM 116 CA GLY A 8 -19.719 -6.868 -8.832 1.00 0.00 C ATOM 117 C GLY A 8 -19.822 -5.469 -9.439 1.00 0.00 C ATOM 118 O GLY A 8 -19.689 -5.297 -10.634 1.00 0.00 O ATOM 0 H GLY A 8 -19.698 -6.330 -6.769 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -18.680 -7.197 -8.827 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.276 -7.581 -9.440 1.00 0.00 H new ATOM 122 N ILE A 9 -20.059 -4.492 -8.597 1.00 0.00 N ATOM 123 CA ILE A 9 -20.173 -3.111 -9.109 1.00 0.00 C ATOM 124 C ILE A 9 -18.881 -2.692 -9.808 1.00 0.00 C ATOM 125 O ILE A 9 -17.811 -2.796 -9.248 1.00 0.00 O ATOM 126 CB ILE A 9 -20.456 -2.166 -7.929 1.00 0.00 C ATOM 127 CG1 ILE A 9 -21.067 -0.869 -8.453 1.00 0.00 C ATOM 128 CG2 ILE A 9 -19.134 -1.837 -7.204 1.00 0.00 C ATOM 129 CD1 ILE A 9 -21.454 0.027 -7.274 1.00 0.00 C ATOM 0 H ILE A 9 -20.176 -4.599 -7.589 1.00 0.00 H new ATOM 0 HA ILE A 9 -20.987 -3.060 -9.832 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.147 -2.650 -7.238 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.355 -0.353 -9.097 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -21.945 -1.088 -9.061 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.335 -1.167 -6.368 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.684 -2.758 -6.832 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.448 -1.353 -7.900 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -21.890 0.953 -7.649 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.181 -0.490 -6.648 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -20.566 0.257 -6.685 1.00 0.00 H new ATOM 141 N ARG A 10 -19.005 -2.233 -11.026 1.00 0.00 N ATOM 142 CA ARG A 10 -17.790 -1.806 -11.777 1.00 0.00 C ATOM 143 C ARG A 10 -17.635 -0.289 -11.760 1.00 0.00 C ATOM 144 O ARG A 10 -18.366 0.417 -12.427 1.00 0.00 O ATOM 145 CB ARG A 10 -17.942 -2.275 -13.235 1.00 0.00 C ATOM 146 CG ARG A 10 -16.593 -2.164 -13.954 1.00 0.00 C ATOM 147 CD ARG A 10 -16.657 -2.962 -15.259 1.00 0.00 C ATOM 148 NE ARG A 10 -15.718 -2.358 -16.245 1.00 0.00 N ATOM 149 CZ ARG A 10 -14.695 -3.053 -16.664 1.00 0.00 C ATOM 150 NH1 ARG A 10 -14.077 -3.835 -15.821 1.00 0.00 N ATOM 151 NH2 ARG A 10 -14.325 -2.942 -17.910 1.00 0.00 N ATOM 0 H ARG A 10 -19.887 -2.136 -11.529 1.00 0.00 H new ATOM 0 HA ARG A 10 -16.909 -2.244 -11.308 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.296 -3.306 -13.261 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -18.689 -1.669 -13.747 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -16.362 -1.119 -14.162 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.795 -2.546 -13.318 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.392 -4.003 -15.076 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.673 -2.956 -15.654 1.00 0.00 H new ATOM 0 HE ARG A 10 -15.873 -1.411 -16.590 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -14.395 -3.895 -14.854 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -13.276 -4.386 -16.130 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.833 -2.320 -18.539 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.528 -3.477 -18.255 1.00 0.00 H new ATOM 178 N LYS A 12 -14.832 2.455 -12.497 1.00 0.00 N ATOM 179 CA LYS A 12 -13.469 2.806 -12.962 1.00 0.00 C ATOM 180 C LYS A 12 -12.821 3.909 -12.117 1.00 0.00 C ATOM 181 O LYS A 12 -11.790 4.431 -12.492 1.00 0.00 O ATOM 182 CB LYS A 12 -13.571 3.308 -14.410 1.00 0.00 C ATOM 183 CG LYS A 12 -14.068 2.166 -15.304 1.00 0.00 C ATOM 184 CD LYS A 12 -14.014 2.610 -16.776 1.00 0.00 C ATOM 185 CE LYS A 12 -12.554 2.821 -17.207 1.00 0.00 C ATOM 186 NZ LYS A 12 -12.356 2.373 -18.614 1.00 0.00 N ATOM 0 HA LYS A 12 -12.848 1.914 -12.876 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.255 4.155 -14.467 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.599 3.660 -14.755 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.451 1.279 -15.157 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -15.088 1.894 -15.032 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.484 1.857 -17.409 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.578 3.534 -16.907 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.290 3.874 -17.114 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.889 2.266 -16.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.364 2.522 -18.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.589 1.362 -18.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.977 2.921 -19.243 1.00 0.00 H new ATOM 200 N LYS A 13 -13.429 4.247 -10.998 1.00 0.00 N ATOM 201 CA LYS A 13 -12.839 5.318 -10.138 1.00 0.00 C ATOM 202 C LYS A 13 -12.802 4.883 -8.648 1.00 0.00 C ATOM 203 O LYS A 13 -13.693 4.190 -8.194 1.00 0.00 O ATOM 204 CB LYS A 13 -13.728 6.565 -10.263 1.00 0.00 C ATOM 205 CG LYS A 13 -13.543 7.171 -11.658 1.00 0.00 C ATOM 206 CD LYS A 13 -14.420 8.419 -11.788 1.00 0.00 C ATOM 207 CE LYS A 13 -13.567 9.660 -11.528 1.00 0.00 C ATOM 208 NZ LYS A 13 -12.904 9.566 -10.197 1.00 0.00 N ATOM 0 H LYS A 13 -14.294 3.832 -10.652 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.818 5.517 -10.464 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.773 6.300 -10.103 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.463 7.294 -9.497 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.496 7.430 -11.819 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.812 6.442 -12.422 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -14.860 8.467 -12.784 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -15.245 8.374 -11.077 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.814 9.762 -12.310 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -14.191 10.553 -11.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.454 10.475 -9.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -13.613 9.339 -9.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.181 8.818 -10.221 1.00 0.00 H new ATOM 222 N PRO A 14 -11.766 5.301 -7.900 1.00 0.00 N ATOM 223 CA PRO A 14 -11.653 4.938 -6.479 1.00 0.00 C ATOM 224 C PRO A 14 -12.816 5.493 -5.664 1.00 0.00 C ATOM 225 O PRO A 14 -13.646 4.748 -5.195 1.00 0.00 O ATOM 226 CB PRO A 14 -10.343 5.599 -6.002 1.00 0.00 C ATOM 227 CG PRO A 14 -9.810 6.471 -7.173 1.00 0.00 C ATOM 228 CD PRO A 14 -10.659 6.142 -8.408 1.00 0.00 C ATOM 0 HA PRO A 14 -11.663 3.856 -6.352 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.522 6.211 -5.118 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.610 4.842 -5.723 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.883 7.531 -6.928 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.758 6.259 -7.362 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.037 7.049 -8.880 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.074 5.612 -9.159 1.00 0.00 H new ATOM 236 N SER A 15 -12.840 6.800 -5.511 1.00 0.00 N ATOM 237 CA SER A 15 -13.936 7.444 -4.728 1.00 0.00 C ATOM 238 C SER A 15 -15.248 6.684 -4.873 1.00 0.00 C ATOM 239 O SER A 15 -15.950 6.461 -3.905 1.00 0.00 O ATOM 240 CB SER A 15 -14.132 8.872 -5.260 1.00 0.00 C ATOM 241 OG SER A 15 -14.353 8.697 -6.653 1.00 0.00 O ATOM 0 H SER A 15 -12.147 7.443 -5.895 1.00 0.00 H new ATOM 0 HA SER A 15 -13.658 7.445 -3.674 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.979 9.363 -4.781 1.00 0.00 H new ATOM 0 HB3 SER A 15 -13.256 9.492 -5.070 1.00 0.00 H new ATOM 0 HG SER A 15 -14.491 9.571 -7.075 1.00 0.00 H new ATOM 247 N MET A 16 -15.550 6.291 -6.077 1.00 0.00 N ATOM 248 CA MET A 16 -16.807 5.545 -6.296 1.00 0.00 C ATOM 249 C MET A 16 -16.723 4.163 -5.650 1.00 0.00 C ATOM 250 O MET A 16 -17.602 3.770 -4.911 1.00 0.00 O ATOM 251 CB MET A 16 -17.020 5.389 -7.802 1.00 0.00 C ATOM 252 CG MET A 16 -17.528 6.712 -8.376 1.00 0.00 C ATOM 253 SD MET A 16 -19.141 7.302 -7.805 1.00 0.00 S ATOM 254 CE MET A 16 -19.853 7.626 -9.437 1.00 0.00 C ATOM 0 H MET A 16 -14.983 6.454 -6.909 1.00 0.00 H new ATOM 0 HA MET A 16 -17.638 6.089 -5.847 1.00 0.00 H new ATOM 0 HB2 MET A 16 -16.086 5.103 -8.286 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.738 4.593 -8.000 1.00 0.00 H new ATOM 0 HG2 MET A 16 -16.789 7.482 -8.153 1.00 0.00 H new ATOM 0 HG3 MET A 16 -17.569 6.615 -9.461 1.00 0.00 H new ATOM 0 HE1 MET A 16 -20.868 8.006 -9.322 1.00 0.00 H new ATOM 0 HE2 MET A 16 -19.246 8.366 -9.959 1.00 0.00 H new ATOM 0 HE3 MET A 16 -19.874 6.702 -10.015 1.00 0.00 H new ATOM 264 N LEU A 17 -15.663 3.445 -5.940 1.00 0.00 N ATOM 265 CA LEU A 17 -15.526 2.095 -5.340 1.00 0.00 C ATOM 266 C LEU A 17 -15.224 2.244 -3.848 1.00 0.00 C ATOM 267 O LEU A 17 -15.964 1.762 -3.013 1.00 0.00 O ATOM 268 CB LEU A 17 -14.352 1.361 -6.031 1.00 0.00 C ATOM 269 CG LEU A 17 -14.446 -0.187 -5.829 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.601 -0.531 -4.343 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.638 -0.772 -6.614 1.00 0.00 C ATOM 0 H LEU A 17 -14.903 3.735 -6.556 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.447 1.527 -5.473 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.354 1.591 -7.096 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.407 1.725 -5.629 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.522 -0.626 -6.205 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.665 -1.613 -4.225 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.739 -0.156 -3.791 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.509 -0.070 -3.956 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.683 -1.850 -6.458 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.564 -0.316 -6.263 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.511 -0.564 -7.676 1.00 0.00 H new ATOM 283 N LYS A 18 -14.133 2.921 -3.551 1.00 0.00 N ATOM 284 CA LYS A 18 -13.742 3.129 -2.125 1.00 0.00 C ATOM 285 C LYS A 18 -14.973 3.344 -1.248 1.00 0.00 C ATOM 286 O LYS A 18 -15.053 2.843 -0.141 1.00 0.00 O ATOM 287 CB LYS A 18 -12.842 4.379 -2.042 1.00 0.00 C ATOM 288 CG LYS A 18 -12.891 4.947 -0.606 1.00 0.00 C ATOM 289 CD LYS A 18 -11.676 5.861 -0.335 1.00 0.00 C ATOM 290 CE LYS A 18 -12.022 7.296 -0.740 1.00 0.00 C ATOM 291 NZ LYS A 18 -12.638 8.026 0.403 1.00 0.00 N ATOM 0 H LYS A 18 -13.502 3.335 -4.237 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.214 2.244 -1.769 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.817 4.122 -2.309 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.178 5.132 -2.755 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.814 5.510 -0.464 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.903 4.128 0.113 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.407 5.824 0.721 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.810 5.511 -0.897 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.121 7.815 -1.068 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.710 7.286 -1.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.867 8.998 0.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.508 7.539 0.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.970 8.052 1.199 1.00 0.00 H new ATOM 305 N LYS A 19 -15.908 4.093 -1.748 1.00 0.00 N ATOM 306 CA LYS A 19 -17.121 4.338 -0.960 1.00 0.00 C ATOM 307 C LYS A 19 -18.010 3.101 -0.984 1.00 0.00 C ATOM 308 O LYS A 19 -18.521 2.673 0.033 1.00 0.00 O ATOM 309 CB LYS A 19 -17.883 5.516 -1.588 1.00 0.00 C ATOM 310 CG LYS A 19 -17.215 6.830 -1.168 1.00 0.00 C ATOM 311 CD LYS A 19 -18.056 8.006 -1.672 1.00 0.00 C ATOM 312 CE LYS A 19 -17.351 9.317 -1.320 1.00 0.00 C ATOM 313 NZ LYS A 19 -17.113 10.129 -2.548 1.00 0.00 N ATOM 0 H LYS A 19 -15.878 4.541 -2.664 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.850 4.566 0.071 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.884 5.426 -2.674 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.924 5.504 -1.266 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.121 6.873 -0.083 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.207 6.886 -1.578 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -18.196 7.933 -2.751 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -19.047 7.980 -1.220 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.957 9.884 -0.614 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.402 9.105 -0.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.634 11.015 -2.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.516 9.592 -3.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.023 10.347 -3.002 1.00 0.00 H new ATOM 327 N HIS A 20 -18.149 2.527 -2.151 1.00 0.00 N ATOM 328 CA HIS A 20 -18.992 1.320 -2.274 1.00 0.00 C ATOM 329 C HIS A 20 -18.505 0.231 -1.334 1.00 0.00 C ATOM 330 O HIS A 20 -19.256 -0.280 -0.526 1.00 0.00 O ATOM 331 CB HIS A 20 -18.887 0.797 -3.711 1.00 0.00 C ATOM 332 CG HIS A 20 -19.647 -0.511 -3.817 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.742 -0.690 -4.448 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.337 -1.731 -3.265 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.137 -1.902 -4.335 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.296 -2.592 -3.600 1.00 0.00 N ATOM 0 H HIS A 20 -17.714 2.847 -3.016 1.00 0.00 H new ATOM 0 HA HIS A 20 -20.020 1.578 -2.022 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.296 1.528 -4.408 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.842 0.648 -3.982 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.467 -1.953 -2.664 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -22.036 -2.301 -4.781 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -20.363 -3.576 -3.341 1.00 0.00 H new ATOM 344 N ILE A 21 -17.249 -0.110 -1.455 1.00 0.00 N ATOM 345 CA ILE A 21 -16.705 -1.168 -0.569 1.00 0.00 C ATOM 346 C ILE A 21 -16.936 -0.791 0.894 1.00 0.00 C ATOM 347 O ILE A 21 -17.197 -1.644 1.721 1.00 0.00 O ATOM 348 CB ILE A 21 -15.195 -1.341 -0.856 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.600 -2.473 -0.008 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.463 -0.040 -0.523 1.00 0.00 C ATOM 351 CD1 ILE A 21 -14.658 -3.775 -0.807 1.00 0.00 C ATOM 0 H ILE A 21 -16.589 0.294 -2.120 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.215 -2.112 -0.763 1.00 0.00 H new ATOM 0 HB ILE A 21 -15.074 -1.589 -1.910 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.569 -2.241 0.260 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.156 -2.578 0.924 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.398 -0.160 -0.725 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.860 0.768 -1.137 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.608 0.200 0.530 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -14.237 -4.586 -0.212 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -15.695 -4.005 -1.053 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.084 -3.663 -1.727 1.00 0.00 H new ATOM 363 N ARG A 22 -16.860 0.481 1.187 1.00 0.00 N ATOM 364 CA ARG A 22 -17.076 0.910 2.591 1.00 0.00 C ATOM 365 C ARG A 22 -18.543 0.790 2.974 1.00 0.00 C ATOM 366 O ARG A 22 -18.879 0.797 4.134 1.00 0.00 O ATOM 367 CB ARG A 22 -16.647 2.380 2.726 1.00 0.00 C ATOM 368 CG ARG A 22 -15.124 2.449 2.865 1.00 0.00 C ATOM 369 CD ARG A 22 -14.690 3.913 2.948 1.00 0.00 C ATOM 370 NE ARG A 22 -13.279 3.971 3.428 1.00 0.00 N ATOM 371 CZ ARG A 22 -12.611 5.087 3.322 1.00 0.00 C ATOM 372 NH1 ARG A 22 -13.166 6.099 2.716 1.00 0.00 N ATOM 373 NH2 ARG A 22 -11.409 5.149 3.825 1.00 0.00 N ATOM 0 H ARG A 22 -16.660 1.228 0.522 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.489 0.271 3.250 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -16.971 2.947 1.853 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.124 2.832 3.595 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.804 1.912 3.758 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.647 1.964 2.013 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.776 4.388 1.971 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.342 4.462 3.627 1.00 0.00 H new ATOM 0 HE ARG A 22 -12.840 3.145 3.836 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -14.108 6.011 2.334 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.659 6.979 2.624 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.008 4.335 4.290 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.870 6.012 3.753 1.00 0.00 H new ATOM 387 N THR A 23 -19.396 0.675 1.997 1.00 0.00 N ATOM 388 CA THR A 23 -20.839 0.555 2.322 1.00 0.00 C ATOM 389 C THR A 23 -21.161 -0.818 2.905 1.00 0.00 C ATOM 390 O THR A 23 -22.124 -0.971 3.629 1.00 0.00 O ATOM 391 CB THR A 23 -21.656 0.756 1.040 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.235 2.003 0.522 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.153 0.955 1.360 1.00 0.00 C ATOM 0 H THR A 23 -19.161 0.659 1.005 1.00 0.00 H new ATOM 0 HA THR A 23 -21.091 1.313 3.064 1.00 0.00 H new ATOM 0 HB THR A 23 -21.520 -0.101 0.380 1.00 0.00 H new ATOM 0 HG1 THR A 23 -20.370 1.896 0.075 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.708 1.095 0.432 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.534 0.077 1.881 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.276 1.834 1.993 1.00 0.00 H new ATOM 401 N HIS A 24 -20.356 -1.800 2.586 1.00 0.00 N ATOM 402 CA HIS A 24 -20.630 -3.156 3.130 1.00 0.00 C ATOM 403 C HIS A 24 -20.359 -3.180 4.628 1.00 0.00 C ATOM 404 O HIS A 24 -20.388 -4.222 5.251 1.00 0.00 O ATOM 405 CB HIS A 24 -19.694 -4.171 2.451 1.00 0.00 C ATOM 406 CG HIS A 24 -20.231 -4.531 1.061 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.198 -5.340 0.819 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.795 -4.111 -0.182 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.389 -5.452 -0.446 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.542 -4.709 -1.105 1.00 0.00 N ATOM 0 H HIS A 24 -19.537 -1.721 1.984 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.673 -3.410 2.940 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.691 -3.753 2.365 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.613 -5.070 3.063 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.740 -5.827 1.533 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.988 -3.418 -0.370 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.145 -6.074 -0.901 1.00 0.00 H new ATOM 418 N THR A 25 -20.098 -2.022 5.181 1.00 0.00 N ATOM 419 CA THR A 25 -19.822 -1.951 6.626 1.00 0.00 C ATOM 420 C THR A 25 -21.084 -1.575 7.384 1.00 0.00 C ATOM 421 O THR A 25 -22.040 -2.323 7.429 1.00 0.00 O ATOM 422 CB THR A 25 -18.778 -0.851 6.836 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.368 0.318 6.332 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.548 -1.081 5.945 1.00 0.00 C ATOM 0 H THR A 25 -20.067 -1.131 4.686 1.00 0.00 H new ATOM 0 HA THR A 25 -19.469 -2.916 6.989 1.00 0.00 H new ATOM 0 HB THR A 25 -18.484 -0.817 7.885 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.960 0.545 5.470 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.822 -0.285 6.114 1.00 0.00 H new ATOM 0 HG22 THR A 25 -17.096 -2.042 6.190 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.852 -1.079 4.898 1.00 0.00 H new ATOM 432 N ASP A 26 -21.055 -0.420 7.965 1.00 0.00 N ATOM 433 CA ASP A 26 -22.223 0.057 8.730 1.00 0.00 C ATOM 434 C ASP A 26 -22.279 1.562 8.627 1.00 0.00 C ATOM 435 O ASP A 26 -22.730 2.246 9.523 1.00 0.00 O ATOM 436 CB ASP A 26 -22.055 -0.348 10.202 1.00 0.00 C ATOM 437 CG ASP A 26 -22.388 -1.834 10.360 1.00 0.00 C ATOM 438 OD1 ASP A 26 -23.404 -2.222 9.806 1.00 0.00 O ATOM 439 OD2 ASP A 26 -21.608 -2.495 11.026 1.00 0.00 O ATOM 0 H ASP A 26 -20.262 0.221 7.942 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.141 -0.379 8.335 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -21.033 -0.156 10.529 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.710 0.252 10.833 1.00 0.00 H new ATOM 444 N VAL A 27 -21.810 2.040 7.514 1.00 0.00 N ATOM 445 CA VAL A 27 -21.800 3.501 7.281 1.00 0.00 C ATOM 446 C VAL A 27 -23.062 3.968 6.546 1.00 0.00 C ATOM 447 O VAL A 27 -22.988 4.702 5.587 1.00 0.00 O ATOM 448 CB VAL A 27 -20.552 3.826 6.439 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.579 3.010 5.140 1.00 0.00 C ATOM 450 CG2 VAL A 27 -20.523 5.324 6.112 1.00 0.00 C ATOM 0 H VAL A 27 -21.431 1.477 6.753 1.00 0.00 H new ATOM 0 HA VAL A 27 -21.778 4.021 8.239 1.00 0.00 H new ATOM 0 HB VAL A 27 -19.658 3.567 7.006 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -19.695 3.242 4.546 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.587 1.946 5.379 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.474 3.261 4.571 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -19.638 5.549 5.516 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -21.417 5.591 5.549 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -20.493 5.898 7.038 1.00 0.00 H new ATOM 460 N ARG A 28 -24.196 3.518 7.021 1.00 0.00 N ATOM 461 CA ARG A 28 -25.489 3.911 6.388 1.00 0.00 C ATOM 462 C ARG A 28 -26.339 4.742 7.379 1.00 0.00 C ATOM 463 O ARG A 28 -27.122 4.186 8.122 1.00 0.00 O ATOM 464 CB ARG A 28 -26.274 2.628 6.066 1.00 0.00 C ATOM 465 CG ARG A 28 -25.642 1.923 4.870 1.00 0.00 C ATOM 466 CD ARG A 28 -26.290 0.545 4.702 1.00 0.00 C ATOM 467 NE ARG A 28 -25.500 -0.461 5.465 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.867 -1.714 5.442 1.00 0.00 C ATOM 469 NH1 ARG A 28 -25.651 -2.415 4.363 1.00 0.00 N ATOM 470 NH2 ARG A 28 -26.440 -2.223 6.498 1.00 0.00 N ATOM 0 H ARG A 28 -24.281 2.893 7.823 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.287 4.498 5.492 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.276 1.965 6.931 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.314 2.872 5.849 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -25.781 2.517 3.967 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.568 1.818 5.020 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -27.319 0.567 5.062 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -26.327 0.273 3.647 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.680 -0.174 6.000 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -25.202 -1.983 3.555 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -25.931 -3.395 4.327 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -26.595 -1.644 7.323 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -26.733 -3.200 6.498 1.00 0.00 H new ATOM 484 N PRO A 29 -26.162 6.062 7.394 1.00 0.00 N ATOM 485 CA PRO A 29 -26.929 6.921 8.307 1.00 0.00 C ATOM 486 C PRO A 29 -28.423 6.941 7.965 1.00 0.00 C ATOM 487 O PRO A 29 -29.259 6.827 8.835 1.00 0.00 O ATOM 488 CB PRO A 29 -26.339 8.333 8.116 1.00 0.00 C ATOM 489 CG PRO A 29 -25.218 8.230 7.042 1.00 0.00 C ATOM 490 CD PRO A 29 -25.183 6.775 6.552 1.00 0.00 C ATOM 0 HA PRO A 29 -26.855 6.557 9.332 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -27.112 9.032 7.797 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -25.936 8.711 9.056 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -25.417 8.909 6.213 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -24.255 8.516 7.464 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -25.448 6.708 5.497 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -24.186 6.347 6.658 1.00 0.00 H new ATOM 498 N TYR A 30 -28.727 7.088 6.706 1.00 0.00 N ATOM 499 CA TYR A 30 -30.159 7.118 6.303 1.00 0.00 C ATOM 500 C TYR A 30 -30.925 5.929 6.894 1.00 0.00 C ATOM 501 O TYR A 30 -31.033 4.889 6.279 1.00 0.00 O ATOM 502 CB TYR A 30 -30.225 7.050 4.768 1.00 0.00 C ATOM 503 CG TYR A 30 -29.548 8.294 4.177 1.00 0.00 C ATOM 504 CD1 TYR A 30 -30.099 9.545 4.361 1.00 0.00 C ATOM 505 CD2 TYR A 30 -28.372 8.182 3.460 1.00 0.00 C ATOM 506 CE1 TYR A 30 -29.485 10.666 3.840 1.00 0.00 C ATOM 507 CE2 TYR A 30 -27.759 9.303 2.939 1.00 0.00 C ATOM 508 CZ TYR A 30 -28.310 10.553 3.126 1.00 0.00 C ATOM 509 OH TYR A 30 -27.694 11.676 2.610 1.00 0.00 O ATOM 0 H TYR A 30 -28.054 7.188 5.946 1.00 0.00 H new ATOM 0 HA TYR A 30 -30.617 8.034 6.676 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -29.729 6.147 4.411 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -31.263 6.995 4.439 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -31.019 9.648 4.918 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -27.929 7.209 3.306 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -29.928 11.639 3.992 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -26.840 9.201 2.380 1.00 0.00 H new ATOM 0 HH TYR A 30 -26.877 11.413 2.137 1.00 0.00 H new ATOM 519 N HIS A 31 -31.450 6.116 8.083 1.00 0.00 N ATOM 520 CA HIS A 31 -32.216 5.015 8.743 1.00 0.00 C ATOM 521 C HIS A 31 -33.722 5.189 8.540 1.00 0.00 C ATOM 522 O HIS A 31 -34.235 6.288 8.628 1.00 0.00 O ATOM 523 CB HIS A 31 -31.936 5.078 10.258 1.00 0.00 C ATOM 524 CG HIS A 31 -30.622 4.363 10.583 1.00 0.00 C ATOM 525 ND1 HIS A 31 -30.469 3.120 10.619 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.388 4.892 10.918 1.00 0.00 C ATOM 527 CE1 HIS A 31 -29.277 2.810 10.938 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.515 3.880 11.147 1.00 0.00 N ATOM 0 H HIS A 31 -31.381 6.980 8.621 1.00 0.00 H new ATOM 0 HA HIS A 31 -31.906 4.065 8.308 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -31.883 6.117 10.582 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.756 4.614 10.806 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -29.157 5.945 10.986 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -28.924 1.793 11.029 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.531 3.927 11.411 1.00 0.00 H new ATOM 536 N CYS A 32 -34.412 4.103 8.271 1.00 0.00 N ATOM 537 CA CYS A 32 -35.879 4.215 8.066 1.00 0.00 C ATOM 538 C CYS A 32 -36.557 4.664 9.357 1.00 0.00 C ATOM 539 O CYS A 32 -36.000 4.531 10.429 1.00 0.00 O ATOM 540 CB CYS A 32 -36.440 2.832 7.681 1.00 0.00 C ATOM 541 SG CYS A 32 -38.218 2.560 7.963 1.00 0.00 S ATOM 0 H CYS A 32 -34.024 3.163 8.187 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.071 4.943 7.278 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.234 2.664 6.624 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.888 2.075 8.237 1.00 0.00 H new ATOM 0 HG CYS A 32 -38.723 1.913 6.955 1.00 0.00 H new ATOM 546 N THR A 33 -37.745 5.187 9.235 1.00 0.00 N ATOM 547 CA THR A 33 -38.463 5.644 10.451 1.00 0.00 C ATOM 548 C THR A 33 -39.252 4.494 11.064 1.00 0.00 C ATOM 549 O THR A 33 -40.138 4.700 11.870 1.00 0.00 O ATOM 550 CB THR A 33 -39.436 6.757 10.054 1.00 0.00 C ATOM 551 OG1 THR A 33 -38.620 7.838 9.642 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.189 7.287 11.281 1.00 0.00 C ATOM 0 H THR A 33 -38.244 5.316 8.354 1.00 0.00 H new ATOM 0 HA THR A 33 -37.740 6.007 11.181 1.00 0.00 H new ATOM 0 HB THR A 33 -40.137 6.386 9.307 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.186 8.590 9.370 1.00 0.00 H new ATOM 0 HG21 THR A 33 -40.874 8.077 10.974 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.753 6.475 11.740 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.475 7.686 12.002 1.00 0.00 H new ATOM 560 N TYR A 34 -38.910 3.299 10.667 1.00 0.00 N ATOM 561 CA TYR A 34 -39.619 2.111 11.206 1.00 0.00 C ATOM 562 C TYR A 34 -38.669 0.922 11.300 1.00 0.00 C ATOM 563 O TYR A 34 -38.407 0.410 12.369 1.00 0.00 O ATOM 564 CB TYR A 34 -40.760 1.745 10.243 1.00 0.00 C ATOM 565 CG TYR A 34 -41.760 2.902 10.161 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.530 3.972 9.318 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.916 2.884 10.915 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.441 5.005 9.232 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.827 3.917 10.828 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.597 4.985 9.986 1.00 0.00 C ATOM 571 OH TYR A 34 -44.509 6.018 9.900 1.00 0.00 O ATOM 0 H TYR A 34 -38.171 3.097 9.994 1.00 0.00 H new ATOM 0 HA TYR A 34 -40.003 2.344 12.199 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.358 1.529 9.253 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.263 0.841 10.587 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.630 4.000 8.722 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -43.109 2.054 11.579 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.248 5.836 8.569 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.727 3.889 11.424 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.264 5.839 10.499 1.00 0.00 H new ATOM 581 N CYS A 35 -38.173 0.509 10.168 1.00 0.00 N ATOM 582 CA CYS A 35 -37.237 -0.644 10.147 1.00 0.00 C ATOM 583 C CYS A 35 -35.873 -0.257 10.688 1.00 0.00 C ATOM 584 O CYS A 35 -35.580 0.907 10.879 1.00 0.00 O ATOM 585 CB CYS A 35 -37.046 -1.088 8.690 1.00 0.00 C ATOM 586 SG CYS A 35 -38.507 -1.253 7.663 1.00 0.00 S ATOM 0 H CYS A 35 -38.376 0.921 9.257 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.657 -1.437 10.765 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -36.378 -0.374 8.208 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -36.533 -2.050 8.698 1.00 0.00 H new ATOM 0 HG CYS A 35 -39.183 -0.143 7.688 1.00 0.00 H new ATOM 591 N ASN A 36 -35.060 -1.250 10.922 1.00 0.00 N ATOM 592 CA ASN A 36 -33.705 -0.983 11.445 1.00 0.00 C ATOM 593 C ASN A 36 -32.716 -0.986 10.291 1.00 0.00 C ATOM 594 O ASN A 36 -31.516 -0.990 10.487 1.00 0.00 O ATOM 595 CB ASN A 36 -33.329 -2.100 12.429 1.00 0.00 C ATOM 596 CG ASN A 36 -32.252 -1.589 13.390 1.00 0.00 C ATOM 597 OD1 ASN A 36 -32.387 -0.543 13.991 1.00 0.00 O ATOM 598 ND2 ASN A 36 -31.170 -2.298 13.562 1.00 0.00 N ATOM 0 H ASN A 36 -35.282 -2.234 10.771 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.682 -0.016 11.947 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -34.209 -2.419 12.988 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.963 -2.971 11.885 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -30.443 -1.972 14.199 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -31.051 -3.178 13.060 1.00 0.00 H new ATOM 605 N PHE A 37 -33.253 -0.990 9.097 1.00 0.00 N ATOM 606 CA PHE A 37 -32.385 -0.994 7.898 1.00 0.00 C ATOM 607 C PHE A 37 -31.981 0.421 7.534 1.00 0.00 C ATOM 608 O PHE A 37 -32.642 1.369 7.910 1.00 0.00 O ATOM 609 CB PHE A 37 -33.182 -1.598 6.731 1.00 0.00 C ATOM 610 CG PHE A 37 -32.214 -2.223 5.726 1.00 0.00 C ATOM 611 CD1 PHE A 37 -31.636 -3.454 5.980 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.907 -1.565 4.550 1.00 0.00 C ATOM 613 CE1 PHE A 37 -30.765 -4.017 5.069 1.00 0.00 C ATOM 614 CE2 PHE A 37 -31.037 -2.130 3.640 1.00 0.00 C ATOM 615 CZ PHE A 37 -30.466 -3.355 3.900 1.00 0.00 C ATOM 0 H PHE A 37 -34.255 -0.991 8.909 1.00 0.00 H new ATOM 0 HA PHE A 37 -31.486 -1.576 8.101 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.876 -2.352 7.102 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.779 -0.826 6.246 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -31.867 -3.977 6.896 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -32.351 -0.603 4.342 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -30.318 -4.978 5.274 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.804 -1.610 2.722 1.00 0.00 H new ATOM 0 HZ PHE A 37 -29.784 -3.796 3.188 1.00 0.00 H new ATOM 625 N SER A 38 -30.904 0.545 6.812 1.00 0.00 N ATOM 626 CA SER A 38 -30.455 1.896 6.422 1.00 0.00 C ATOM 627 C SER A 38 -29.819 1.882 5.045 1.00 0.00 C ATOM 628 O SER A 38 -29.601 0.834 4.469 1.00 0.00 O ATOM 629 CB SER A 38 -29.424 2.374 7.442 1.00 0.00 C ATOM 630 OG SER A 38 -29.136 3.704 7.040 1.00 0.00 O ATOM 0 H SER A 38 -30.324 -0.226 6.481 1.00 0.00 H new ATOM 0 HA SER A 38 -31.317 2.563 6.395 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.821 2.341 8.457 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.530 1.750 7.429 1.00 0.00 H new ATOM 0 HG SER A 38 -28.580 4.138 7.720 1.00 0.00 H new ATOM 636 N PHE A 39 -29.534 3.053 4.546 1.00 0.00 N ATOM 637 CA PHE A 39 -28.914 3.156 3.210 1.00 0.00 C ATOM 638 C PHE A 39 -27.766 4.159 3.222 1.00 0.00 C ATOM 639 O PHE A 39 -27.691 5.010 4.086 1.00 0.00 O ATOM 640 CB PHE A 39 -30.004 3.633 2.255 1.00 0.00 C ATOM 641 CG PHE A 39 -31.289 2.865 2.574 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.103 3.268 3.619 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.636 1.738 1.851 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.241 2.555 3.935 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.776 1.026 2.168 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.577 1.436 3.211 1.00 0.00 C ATOM 0 H PHE A 39 -29.707 3.943 5.014 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.506 2.193 2.903 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.164 4.705 2.367 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.705 3.461 1.221 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -31.845 4.147 4.191 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -31.011 1.413 1.033 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.869 2.877 4.753 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -33.040 0.147 1.598 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.468 0.879 3.460 1.00 0.00 H new ATOM 656 N LYS A 40 -26.890 4.034 2.269 1.00 0.00 N ATOM 657 CA LYS A 40 -25.739 4.967 2.201 1.00 0.00 C ATOM 658 C LYS A 40 -26.116 6.236 1.450 1.00 0.00 C ATOM 659 O LYS A 40 -25.429 7.236 1.535 1.00 0.00 O ATOM 660 CB LYS A 40 -24.607 4.240 1.449 1.00 0.00 C ATOM 661 CG LYS A 40 -23.425 5.191 1.191 1.00 0.00 C ATOM 662 CD LYS A 40 -22.942 5.770 2.519 1.00 0.00 C ATOM 663 CE LYS A 40 -21.491 6.233 2.368 1.00 0.00 C ATOM 664 NZ LYS A 40 -21.318 7.010 1.108 1.00 0.00 N ATOM 0 H LYS A 40 -26.922 3.326 1.535 1.00 0.00 H new ATOM 0 HA LYS A 40 -25.428 5.254 3.206 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.270 3.382 2.031 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -24.983 3.854 0.501 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -22.614 4.655 0.698 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -23.730 5.994 0.520 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -23.574 6.607 2.816 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.017 5.019 3.306 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -21.209 6.848 3.223 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -20.826 5.369 2.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -20.458 7.591 1.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -21.232 6.355 0.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -22.143 7.627 0.965 1.00 0.00 H new ATOM 678 N THR A 41 -27.209 6.176 0.733 1.00 0.00 N ATOM 679 CA THR A 41 -27.651 7.370 -0.035 1.00 0.00 C ATOM 680 C THR A 41 -29.118 7.679 0.204 1.00 0.00 C ATOM 681 O THR A 41 -29.888 6.817 0.581 1.00 0.00 O ATOM 682 CB THR A 41 -27.453 7.075 -1.520 1.00 0.00 C ATOM 683 OG1 THR A 41 -28.538 6.242 -1.881 1.00 0.00 O ATOM 684 CG2 THR A 41 -26.205 6.203 -1.738 1.00 0.00 C ATOM 0 H THR A 41 -27.809 5.355 0.649 1.00 0.00 H new ATOM 0 HA THR A 41 -27.066 8.230 0.289 1.00 0.00 H new ATOM 0 HB THR A 41 -27.370 8.008 -2.078 1.00 0.00 H new ATOM 0 HG1 THR A 41 -28.473 6.014 -2.832 1.00 0.00 H new ATOM 0 HG21 THR A 41 -26.082 6.004 -2.803 1.00 0.00 H new ATOM 0 HG22 THR A 41 -25.326 6.726 -1.362 1.00 0.00 H new ATOM 0 HG23 THR A 41 -26.322 5.260 -1.204 1.00 0.00 H new ATOM 692 N LYS A 42 -29.474 8.911 -0.022 1.00 0.00 N ATOM 693 CA LYS A 42 -30.874 9.313 0.180 1.00 0.00 C ATOM 694 C LYS A 42 -31.754 8.717 -0.910 1.00 0.00 C ATOM 695 O LYS A 42 -32.950 8.582 -0.746 1.00 0.00 O ATOM 696 CB LYS A 42 -30.950 10.845 0.107 1.00 0.00 C ATOM 697 CG LYS A 42 -32.314 11.313 0.627 1.00 0.00 C ATOM 698 CD LYS A 42 -32.159 11.853 2.050 1.00 0.00 C ATOM 699 CE LYS A 42 -33.517 12.353 2.546 1.00 0.00 C ATOM 700 NZ LYS A 42 -33.889 13.619 1.853 1.00 0.00 N ATOM 0 H LYS A 42 -28.848 9.652 -0.338 1.00 0.00 H new ATOM 0 HA LYS A 42 -31.223 8.955 1.149 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -30.151 11.288 0.701 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -30.806 11.179 -0.921 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -32.718 12.087 -0.025 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -33.023 10.485 0.616 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -31.782 11.072 2.710 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -31.431 12.664 2.067 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -34.279 11.595 2.366 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -33.480 12.518 3.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -34.680 14.070 2.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -33.072 14.263 1.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -34.175 13.409 0.875 1.00 0.00 H new ATOM 714 N GLY A 43 -31.141 8.366 -2.009 1.00 0.00 N ATOM 715 CA GLY A 43 -31.928 7.774 -3.124 1.00 0.00 C ATOM 716 C GLY A 43 -32.694 6.547 -2.631 1.00 0.00 C ATOM 717 O GLY A 43 -33.896 6.586 -2.464 1.00 0.00 O ATOM 0 H GLY A 43 -30.140 8.463 -2.180 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -32.625 8.513 -3.520 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -31.263 7.493 -3.940 1.00 0.00 H new ATOM 721 N ASN A 44 -31.977 5.479 -2.405 1.00 0.00 N ATOM 722 CA ASN A 44 -32.639 4.244 -1.924 1.00 0.00 C ATOM 723 C ASN A 44 -33.617 4.560 -0.800 1.00 0.00 C ATOM 724 O ASN A 44 -34.742 4.102 -0.806 1.00 0.00 O ATOM 725 CB ASN A 44 -31.559 3.295 -1.388 1.00 0.00 C ATOM 726 CG ASN A 44 -30.893 2.573 -2.560 1.00 0.00 C ATOM 727 OD1 ASN A 44 -31.121 2.994 -3.775 1.00 0.00 O flip ATOM 728 ND2 ASN A 44 -30.159 1.622 -2.383 1.00 0.00 N flip ATOM 0 H ASN A 44 -30.967 5.413 -2.533 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.188 3.788 -2.748 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -30.815 3.855 -0.821 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -32.002 2.571 -0.704 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -29.976 1.288 -1.437 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.725 1.157 -3.181 1.00 0.00 H new ATOM 735 N LEU A 45 -33.170 5.336 0.148 1.00 0.00 N ATOM 736 CA LEU A 45 -34.062 5.690 1.279 1.00 0.00 C ATOM 737 C LEU A 45 -35.389 6.226 0.755 1.00 0.00 C ATOM 738 O LEU A 45 -36.446 5.791 1.169 1.00 0.00 O ATOM 739 CB LEU A 45 -33.353 6.782 2.118 1.00 0.00 C ATOM 740 CG LEU A 45 -34.262 7.292 3.275 1.00 0.00 C ATOM 741 CD1 LEU A 45 -35.358 8.253 2.740 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.911 6.095 3.999 1.00 0.00 C ATOM 0 H LEU A 45 -32.233 5.736 0.186 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.265 4.809 1.887 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -32.427 6.381 2.531 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -33.079 7.617 1.473 1.00 0.00 H new ATOM 0 HG LEU A 45 -33.642 7.845 3.980 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -35.979 8.594 3.569 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -34.887 9.112 2.262 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -35.979 7.728 2.014 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.545 6.459 4.807 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.515 5.526 3.292 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.132 5.453 4.410 1.00 0.00 H new ATOM 754 N THR A 46 -35.309 7.161 -0.150 1.00 0.00 N ATOM 755 CA THR A 46 -36.553 7.740 -0.715 1.00 0.00 C ATOM 756 C THR A 46 -37.422 6.650 -1.329 1.00 0.00 C ATOM 757 O THR A 46 -38.634 6.722 -1.290 1.00 0.00 O ATOM 758 CB THR A 46 -36.166 8.736 -1.811 1.00 0.00 C ATOM 759 OG1 THR A 46 -35.335 9.689 -1.175 1.00 0.00 O ATOM 760 CG2 THR A 46 -37.389 9.539 -2.278 1.00 0.00 C ATOM 0 H THR A 46 -34.440 7.546 -0.519 1.00 0.00 H new ATOM 0 HA THR A 46 -37.114 8.230 0.081 1.00 0.00 H new ATOM 0 HB THR A 46 -35.716 8.205 -2.650 1.00 0.00 H new ATOM 0 HG1 THR A 46 -34.398 9.417 -1.265 1.00 0.00 H new ATOM 0 HG21 THR A 46 -37.088 10.240 -3.057 1.00 0.00 H new ATOM 0 HG22 THR A 46 -38.142 8.858 -2.674 1.00 0.00 H new ATOM 0 HG23 THR A 46 -37.806 10.090 -1.435 1.00 0.00 H new ATOM 768 N LYS A 47 -36.785 5.658 -1.889 1.00 0.00 N ATOM 769 CA LYS A 47 -37.558 4.556 -2.511 1.00 0.00 C ATOM 770 C LYS A 47 -38.186 3.662 -1.445 1.00 0.00 C ATOM 771 O LYS A 47 -39.332 3.273 -1.558 1.00 0.00 O ATOM 772 CB LYS A 47 -36.599 3.713 -3.365 1.00 0.00 C ATOM 773 CG LYS A 47 -37.415 2.782 -4.266 1.00 0.00 C ATOM 774 CD LYS A 47 -36.504 1.673 -4.809 1.00 0.00 C ATOM 775 CE LYS A 47 -35.418 2.289 -5.698 1.00 0.00 C ATOM 776 NZ LYS A 47 -36.009 3.282 -6.640 1.00 0.00 N ATOM 0 H LYS A 47 -35.770 5.566 -1.941 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.355 4.981 -3.121 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.966 4.362 -3.970 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.938 3.131 -2.723 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -38.242 2.347 -3.705 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -37.851 3.346 -5.090 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -36.046 1.128 -3.984 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -37.091 0.953 -5.380 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -34.664 2.773 -5.077 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -34.912 1.504 -6.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -35.337 3.472 -7.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -36.892 2.901 -7.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -36.211 4.166 -6.131 1.00 0.00 H new ATOM 790 N HIS A 48 -37.426 3.352 -0.430 1.00 0.00 N ATOM 791 CA HIS A 48 -37.971 2.486 0.646 1.00 0.00 C ATOM 792 C HIS A 48 -39.134 3.170 1.352 1.00 0.00 C ATOM 793 O HIS A 48 -39.953 2.523 1.974 1.00 0.00 O ATOM 794 CB HIS A 48 -36.856 2.218 1.669 1.00 0.00 C ATOM 795 CG HIS A 48 -37.432 1.434 2.851 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.662 0.177 2.853 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.810 1.876 4.115 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.139 -0.201 3.977 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.252 0.817 4.800 1.00 0.00 N ATOM 0 H HIS A 48 -36.462 3.659 -0.302 1.00 0.00 H new ATOM 0 HA HIS A 48 -38.328 1.555 0.207 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -36.047 1.655 1.204 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.430 3.160 2.015 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.488 -0.443 2.062 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.756 2.892 4.477 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.412 -1.218 4.217 1.00 0.00 H new ATOM 807 N MET A 49 -39.186 4.471 1.240 1.00 0.00 N ATOM 808 CA MET A 49 -40.288 5.220 1.899 1.00 0.00 C ATOM 809 C MET A 49 -41.415 5.498 0.910 1.00 0.00 C ATOM 810 O MET A 49 -42.577 5.386 1.243 1.00 0.00 O ATOM 811 CB MET A 49 -39.730 6.558 2.400 1.00 0.00 C ATOM 812 CG MET A 49 -38.885 6.312 3.652 1.00 0.00 C ATOM 813 SD MET A 49 -39.722 5.609 5.094 1.00 0.00 S ATOM 814 CE MET A 49 -40.081 7.170 5.936 1.00 0.00 C ATOM 0 H MET A 49 -38.516 5.042 0.724 1.00 0.00 H new ATOM 0 HA MET A 49 -40.683 4.626 2.724 1.00 0.00 H new ATOM 0 HB2 MET A 49 -39.125 7.027 1.624 1.00 0.00 H new ATOM 0 HB3 MET A 49 -40.546 7.244 2.626 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.065 5.647 3.380 1.00 0.00 H new ATOM 0 HG3 MET A 49 -38.440 7.261 3.950 1.00 0.00 H new ATOM 0 HE1 MET A 49 -40.606 6.968 6.869 1.00 0.00 H new ATOM 0 HE2 MET A 49 -39.148 7.691 6.150 1.00 0.00 H new ATOM 0 HE3 MET A 49 -40.706 7.793 5.296 1.00 0.00 H new ATOM 824 N LYS A 50 -41.047 5.856 -0.290 1.00 0.00 N ATOM 825 CA LYS A 50 -42.083 6.145 -1.312 1.00 0.00 C ATOM 826 C LYS A 50 -43.046 4.971 -1.454 1.00 0.00 C ATOM 827 O LYS A 50 -44.247 5.152 -1.501 1.00 0.00 O ATOM 828 CB LYS A 50 -41.381 6.377 -2.660 1.00 0.00 C ATOM 829 CG LYS A 50 -42.404 6.876 -3.685 1.00 0.00 C ATOM 830 CD LYS A 50 -41.723 7.024 -5.051 1.00 0.00 C ATOM 831 CE LYS A 50 -40.606 8.070 -4.957 1.00 0.00 C ATOM 832 NZ LYS A 50 -40.415 8.747 -6.270 1.00 0.00 N ATOM 0 H LYS A 50 -40.081 5.959 -0.602 1.00 0.00 H new ATOM 0 HA LYS A 50 -42.649 7.025 -1.008 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -40.579 7.106 -2.545 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -40.922 5.452 -3.008 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -43.237 6.176 -3.755 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -42.818 7.833 -3.367 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -41.312 6.066 -5.370 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -42.453 7.324 -5.802 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -40.853 8.807 -4.193 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -39.676 7.592 -4.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -39.655 9.452 -6.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -40.158 8.042 -6.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -41.298 9.220 -6.548 1.00 0.00 H new ATOM 846 N SER A 51 -42.501 3.788 -1.517 1.00 0.00 N ATOM 847 CA SER A 51 -43.368 2.592 -1.655 1.00 0.00 C ATOM 848 C SER A 51 -44.476 2.604 -0.607 1.00 0.00 C ATOM 849 O SER A 51 -44.399 3.318 0.373 1.00 0.00 O ATOM 850 CB SER A 51 -42.502 1.342 -1.445 1.00 0.00 C ATOM 851 OG SER A 51 -43.261 0.293 -2.027 1.00 0.00 O ATOM 0 H SER A 51 -41.499 3.601 -1.479 1.00 0.00 H new ATOM 0 HA SER A 51 -43.824 2.592 -2.645 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.530 1.445 -1.927 1.00 0.00 H new ATOM 0 HB3 SER A 51 -42.316 1.159 -0.387 1.00 0.00 H new ATOM 0 HG SER A 51 -42.773 -0.552 -1.937 1.00 0.00 H new ATOM 857 N LYS A 52 -45.487 1.811 -0.833 1.00 0.00 N ATOM 858 CA LYS A 52 -46.606 1.764 0.139 1.00 0.00 C ATOM 859 C LYS A 52 -46.209 0.970 1.381 1.00 0.00 C ATOM 860 O LYS A 52 -47.047 0.403 2.053 1.00 0.00 O ATOM 861 CB LYS A 52 -47.801 1.069 -0.534 1.00 0.00 C ATOM 862 CG LYS A 52 -48.997 1.077 0.423 1.00 0.00 C ATOM 863 CD LYS A 52 -50.247 1.521 -0.342 1.00 0.00 C ATOM 864 CE LYS A 52 -51.461 1.447 0.589 1.00 0.00 C ATOM 865 NZ LYS A 52 -51.027 1.223 1.997 1.00 0.00 N ATOM 0 H LYS A 52 -45.583 1.199 -1.643 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.862 2.779 0.441 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -48.059 1.581 -1.461 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -47.539 0.044 -0.798 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -49.148 0.083 0.845 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -48.807 1.752 1.257 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -50.119 2.538 -0.712 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -50.401 0.882 -1.212 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -52.035 2.371 0.522 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -52.120 0.639 0.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -51.855 1.260 2.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -50.573 0.291 2.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -50.349 1.962 2.273 1.00 0.00 H new ATOM 879 N ALA A 53 -44.933 0.945 1.660 1.00 0.00 N ATOM 880 CA ALA A 53 -44.462 0.195 2.852 1.00 0.00 C ATOM 881 C ALA A 53 -45.139 0.710 4.117 1.00 0.00 C ATOM 882 O ALA A 53 -46.267 0.364 4.402 1.00 0.00 O ATOM 883 CB ALA A 53 -42.946 0.399 2.983 1.00 0.00 C ATOM 0 H ALA A 53 -44.204 1.408 1.117 1.00 0.00 H new ATOM 0 HA ALA A 53 -44.707 -0.860 2.730 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -42.580 -0.145 3.854 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -42.450 0.026 2.087 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.731 1.461 3.101 1.00 0.00 H new ATOM 889 N HIS A 54 -44.432 1.530 4.855 1.00 0.00 N ATOM 890 CA HIS A 54 -45.018 2.076 6.103 1.00 0.00 C ATOM 891 C HIS A 54 -44.612 3.528 6.311 1.00 0.00 C ATOM 892 O HIS A 54 -43.653 3.818 6.998 1.00 0.00 O ATOM 893 CB HIS A 54 -44.508 1.249 7.286 1.00 0.00 C ATOM 894 CG HIS A 54 -43.093 0.738 7.002 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.799 -0.481 6.750 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.870 1.409 7.021 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.539 -0.631 6.620 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.913 0.505 6.776 1.00 0.00 N ATOM 0 H HIS A 54 -43.483 1.839 4.644 1.00 0.00 H new ATOM 0 HA HIS A 54 -46.104 2.026 6.029 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.508 1.856 8.191 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -45.177 0.408 7.466 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -43.482 -1.234 6.664 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.722 2.464 7.200 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -41.054 -1.573 6.409 1.00 0.00 H new ATOM 906 N SER A 55 -45.355 4.413 5.713 1.00 0.00 N ATOM 907 CA SER A 55 -45.037 5.853 5.860 1.00 0.00 C ATOM 908 C SER A 55 -46.276 6.702 5.595 1.00 0.00 C ATOM 909 O SER A 55 -46.182 7.806 5.099 1.00 0.00 O ATOM 910 CB SER A 55 -43.956 6.219 4.833 1.00 0.00 C ATOM 911 OG SER A 55 -43.331 7.371 5.382 1.00 0.00 O ATOM 0 H SER A 55 -46.165 4.201 5.131 1.00 0.00 H new ATOM 0 HA SER A 55 -44.689 6.043 6.875 1.00 0.00 H new ATOM 0 HB2 SER A 55 -43.243 5.405 4.698 1.00 0.00 H new ATOM 0 HB3 SER A 55 -44.390 6.429 3.855 1.00 0.00 H new ATOM 0 HG SER A 55 -44.003 8.069 5.529 1.00 0.00 H new