USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=26 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 32 CYS SG : rot 143:sc= 0.357 USER MOD Set 1.2: A 35 CYS SG : rot 56:sc= 0.436 USER MOD Set 1.3: A 48 HIS : no HE2:sc= -0.27 X(o=0.35,f=0.011) USER MOD Set 1.4: A 49 MET CE :methyl -170:sc= 0 (180deg=-0.0319) USER MOD Set 1.5: A 54 HIS : no HE2:sc= -0.176 K(o=0.35,f=-3.5) USER MOD Set 2.1: A 31 HIS : no HD1:sc= -4.7! C(o=-7.8!,f=-9.3!) USER MOD Set 2.2: A 38 SER OG : rot 179:sc= -3.06! USER MOD Set 3.1: A 4 CYS SG : rot 149:sc= 0.536 USER MOD Set 3.2: A 7 CYS SG : rot 126:sc= 0.269 USER MOD Set 3.3: A 20 HIS : no HE2:sc= -3.04! X(o=-2.2!,f=-2.1) USER MOD Set 3.4: A 24 HIS : no HE2:sc= 0.058 K(o=-2.2,f=-3.9) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 162:sc= -0.108 (180deg=-0.697) USER MOD Single : A 13 LYS NZ :NH3+ 158:sc= -0.0266 (180deg=-0.192) USER MOD Single : A 15 SER OG : rot 180:sc= -0.75 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -81:sc= -0.0712 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.01 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -1.55! C(o=-1.5!,f=-3.9!) USER MOD Single : A 40 LYS NZ :NH3+ 171:sc= -0.707 (180deg=-0.99) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.00246 USER MOD Single : A 42 LYS NZ :NH3+ 147:sc= -0.119 (180deg=-0.968) USER MOD Single : A 44 ASN : amide:sc= -0.0212 K(o=-0.021,f=-1.9!) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0103 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc=-0.00514 USER MOD Single : A 52 LYS NZ :NH3+ -111:sc= -1.25 (180deg=-3.24!) USER MOD Single : A 55 SER OG : rot 178:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -11.155 -2.348 -9.495 1.00 0.00 N ATOM 26 CA TYR A 2 -12.191 -1.653 -8.691 1.00 0.00 C ATOM 27 C TYR A 2 -13.558 -2.297 -8.890 1.00 0.00 C ATOM 28 O TYR A 2 -14.527 -1.620 -9.195 1.00 0.00 O ATOM 29 CB TYR A 2 -12.275 -0.200 -9.158 1.00 0.00 C ATOM 30 CG TYR A 2 -10.929 0.491 -8.944 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.581 0.972 -7.700 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.052 0.660 -9.996 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.374 1.616 -7.510 1.00 0.00 C ATOM 34 CE2 TYR A 2 -8.847 1.303 -9.806 1.00 0.00 C ATOM 35 CZ TYR A 2 -8.498 1.786 -8.562 1.00 0.00 C ATOM 36 OH TYR A 2 -7.292 2.428 -8.372 1.00 0.00 O ATOM 0 HA TYR A 2 -11.918 -1.717 -7.638 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.550 -0.163 -10.212 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.055 0.324 -8.606 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.257 0.844 -6.868 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.311 0.286 -10.975 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.114 1.989 -6.530 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.171 1.430 -10.638 1.00 0.00 H new ATOM 0 HH TYR A 2 -6.800 2.458 -9.219 1.00 0.00 H new ATOM 46 N ILE A 3 -13.607 -3.593 -8.722 1.00 0.00 N ATOM 47 CA ILE A 3 -14.894 -4.319 -8.890 1.00 0.00 C ATOM 48 C ILE A 3 -15.246 -5.065 -7.614 1.00 0.00 C ATOM 49 O ILE A 3 -14.538 -5.967 -7.211 1.00 0.00 O ATOM 50 CB ILE A 3 -14.727 -5.334 -10.022 1.00 0.00 C ATOM 51 CG1 ILE A 3 -14.075 -4.665 -11.224 1.00 0.00 C ATOM 52 CG2 ILE A 3 -16.118 -5.837 -10.437 1.00 0.00 C ATOM 53 CD1 ILE A 3 -13.981 -5.673 -12.371 1.00 0.00 C ATOM 0 H ILE A 3 -12.808 -4.178 -8.475 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.688 -3.607 -9.117 1.00 0.00 H new ATOM 0 HB ILE A 3 -14.103 -6.160 -9.682 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.658 -3.798 -11.533 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -13.081 -4.303 -10.959 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -16.017 -6.562 -11.244 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.604 -6.310 -9.583 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.722 -4.996 -10.778 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.515 -5.199 -13.235 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -13.380 -6.526 -12.057 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -14.981 -6.013 -12.640 1.00 0.00 H new ATOM 65 N CYS A 4 -16.332 -4.685 -6.989 1.00 0.00 N ATOM 66 CA CYS A 4 -16.708 -5.387 -5.742 1.00 0.00 C ATOM 67 C CYS A 4 -16.999 -6.852 -6.012 1.00 0.00 C ATOM 68 O CYS A 4 -17.973 -7.192 -6.655 1.00 0.00 O ATOM 69 CB CYS A 4 -17.959 -4.747 -5.136 1.00 0.00 C ATOM 70 SG CYS A 4 -18.706 -5.626 -3.743 1.00 0.00 S ATOM 0 H CYS A 4 -16.957 -3.935 -7.286 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.870 -5.307 -5.049 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.705 -3.739 -4.809 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.709 -4.648 -5.921 1.00 0.00 H new ATOM 0 HG CYS A 4 -19.261 -4.770 -2.937 1.00 0.00 H new ATOM 75 N GLU A 5 -16.147 -7.690 -5.510 1.00 0.00 N ATOM 76 CA GLU A 5 -16.338 -9.143 -5.715 1.00 0.00 C ATOM 77 C GLU A 5 -17.650 -9.627 -5.101 1.00 0.00 C ATOM 78 O GLU A 5 -18.139 -10.686 -5.439 1.00 0.00 O ATOM 79 CB GLU A 5 -15.176 -9.883 -5.034 1.00 0.00 C ATOM 80 CG GLU A 5 -13.946 -9.837 -5.945 1.00 0.00 C ATOM 81 CD GLU A 5 -13.750 -8.409 -6.459 1.00 0.00 C ATOM 82 OE1 GLU A 5 -13.560 -7.551 -5.613 1.00 0.00 O ATOM 83 OE2 GLU A 5 -13.801 -8.257 -7.668 1.00 0.00 O ATOM 0 H GLU A 5 -15.325 -7.431 -4.965 1.00 0.00 H new ATOM 0 HA GLU A 5 -16.367 -9.343 -6.786 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -14.949 -9.422 -4.073 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.456 -10.917 -4.833 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.062 -10.163 -5.398 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -14.074 -10.523 -6.783 1.00 0.00 H new ATOM 90 N GLU A 6 -18.202 -8.846 -4.206 1.00 0.00 N ATOM 91 CA GLU A 6 -19.470 -9.258 -3.576 1.00 0.00 C ATOM 92 C GLU A 6 -20.662 -8.887 -4.451 1.00 0.00 C ATOM 93 O GLU A 6 -21.336 -9.748 -4.982 1.00 0.00 O ATOM 94 CB GLU A 6 -19.597 -8.544 -2.223 1.00 0.00 C ATOM 95 CG GLU A 6 -20.554 -9.335 -1.329 1.00 0.00 C ATOM 96 CD GLU A 6 -20.743 -8.591 -0.006 1.00 0.00 C ATOM 97 OE1 GLU A 6 -19.746 -8.448 0.682 1.00 0.00 O ATOM 98 OE2 GLU A 6 -21.874 -8.207 0.242 1.00 0.00 O ATOM 0 H GLU A 6 -17.825 -7.951 -3.894 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.465 -10.340 -3.445 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.620 -8.462 -1.748 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -19.968 -7.529 -2.366 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -21.515 -9.462 -1.828 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -20.156 -10.333 -1.144 1.00 0.00 H new ATOM 105 N CYS A 7 -20.904 -7.611 -4.590 1.00 0.00 N ATOM 106 CA CYS A 7 -22.052 -7.182 -5.432 1.00 0.00 C ATOM 107 C CYS A 7 -21.705 -7.309 -6.903 1.00 0.00 C ATOM 108 O CYS A 7 -22.418 -7.933 -7.664 1.00 0.00 O ATOM 109 CB CYS A 7 -22.361 -5.704 -5.154 1.00 0.00 C ATOM 110 SG CYS A 7 -22.448 -5.169 -3.449 1.00 0.00 S ATOM 0 H CYS A 7 -20.364 -6.859 -4.163 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.908 -7.814 -5.194 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.600 -5.104 -5.653 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.314 -5.468 -5.627 1.00 0.00 H new ATOM 0 HG CYS A 7 -21.636 -4.170 -3.266 1.00 0.00 H new ATOM 115 N GLY A 8 -20.603 -6.708 -7.268 1.00 0.00 N ATOM 116 CA GLY A 8 -20.158 -6.760 -8.686 1.00 0.00 C ATOM 117 C GLY A 8 -20.196 -5.357 -9.293 1.00 0.00 C ATOM 118 O GLY A 8 -20.203 -5.200 -10.497 1.00 0.00 O ATOM 0 H GLY A 8 -19.993 -6.183 -6.642 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -19.147 -7.164 -8.745 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.803 -7.430 -9.255 1.00 0.00 H new ATOM 122 N ILE A 9 -20.223 -4.359 -8.442 1.00 0.00 N ATOM 123 CA ILE A 9 -20.261 -2.975 -8.958 1.00 0.00 C ATOM 124 C ILE A 9 -18.991 -2.663 -9.744 1.00 0.00 C ATOM 125 O ILE A 9 -17.899 -2.940 -9.290 1.00 0.00 O ATOM 126 CB ILE A 9 -20.389 -2.002 -7.770 1.00 0.00 C ATOM 127 CG1 ILE A 9 -20.953 -0.673 -8.256 1.00 0.00 C ATOM 128 CG2 ILE A 9 -18.999 -1.739 -7.159 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.481 -0.728 -8.211 1.00 0.00 C ATOM 0 H ILE A 9 -20.220 -4.451 -7.426 1.00 0.00 H new ATOM 0 HA ILE A 9 -21.116 -2.864 -9.625 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.050 -2.444 -7.025 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.588 0.141 -7.630 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.614 -0.470 -9.272 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.095 -1.050 -6.319 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.571 -2.679 -6.810 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.346 -1.301 -7.914 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -22.890 0.221 -8.558 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.835 -1.533 -8.855 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.808 -0.912 -7.188 1.00 0.00 H new ATOM 141 N ARG A 10 -19.163 -2.099 -10.913 1.00 0.00 N ATOM 142 CA ARG A 10 -17.981 -1.760 -11.751 1.00 0.00 C ATOM 143 C ARG A 10 -17.715 -0.261 -11.737 1.00 0.00 C ATOM 144 O ARG A 10 -18.411 0.495 -12.387 1.00 0.00 O ATOM 145 CB ARG A 10 -18.278 -2.187 -13.195 1.00 0.00 C ATOM 146 CG ARG A 10 -16.982 -2.138 -14.010 1.00 0.00 C ATOM 147 CD ARG A 10 -16.508 -3.565 -14.293 1.00 0.00 C ATOM 148 NE ARG A 10 -17.397 -4.176 -15.322 1.00 0.00 N ATOM 149 CZ ARG A 10 -16.885 -4.579 -16.452 1.00 0.00 C ATOM 150 NH1 ARG A 10 -15.992 -5.531 -16.434 1.00 0.00 N ATOM 151 NH2 ARG A 10 -17.283 -4.019 -17.561 1.00 0.00 N ATOM 0 H ARG A 10 -20.068 -1.861 -11.319 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.106 -2.275 -11.354 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.694 -3.194 -13.211 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -19.025 -1.527 -13.636 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -17.148 -1.605 -14.946 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.215 -1.590 -13.463 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -15.476 -3.556 -14.644 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.529 -4.157 -13.378 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.396 -4.278 -15.144 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -15.707 -5.946 -15.547 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -15.580 -5.860 -17.307 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -17.984 -3.278 -17.535 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -16.893 -4.322 -18.454 1.00 0.00 H new ATOM 178 N LYS A 12 -14.842 2.332 -12.596 1.00 0.00 N ATOM 179 CA LYS A 12 -13.504 2.605 -13.161 1.00 0.00 C ATOM 180 C LYS A 12 -12.739 3.666 -12.366 1.00 0.00 C ATOM 181 O LYS A 12 -11.716 4.146 -12.817 1.00 0.00 O ATOM 182 CB LYS A 12 -13.689 3.106 -14.599 1.00 0.00 C ATOM 183 CG LYS A 12 -14.471 2.057 -15.395 1.00 0.00 C ATOM 184 CD LYS A 12 -14.627 2.533 -16.842 1.00 0.00 C ATOM 185 CE LYS A 12 -15.279 1.422 -17.668 1.00 0.00 C ATOM 186 NZ LYS A 12 -16.380 0.778 -16.898 1.00 0.00 N ATOM 0 HA LYS A 12 -12.923 1.683 -13.122 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.224 4.056 -14.601 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.719 3.285 -15.063 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.949 1.100 -15.369 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -15.451 1.898 -14.945 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.238 3.435 -16.877 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -13.654 2.790 -17.260 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -15.670 1.834 -18.598 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.532 0.676 -17.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -17.000 0.256 -17.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.977 0.119 -16.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -16.932 1.508 -16.405 1.00 0.00 H new ATOM 200 N LYS A 13 -13.243 4.023 -11.206 1.00 0.00 N ATOM 201 CA LYS A 13 -12.537 5.054 -10.388 1.00 0.00 C ATOM 202 C LYS A 13 -12.544 4.676 -8.884 1.00 0.00 C ATOM 203 O LYS A 13 -13.465 4.033 -8.421 1.00 0.00 O ATOM 204 CB LYS A 13 -13.287 6.383 -10.559 1.00 0.00 C ATOM 205 CG LYS A 13 -13.008 6.939 -11.959 1.00 0.00 C ATOM 206 CD LYS A 13 -13.767 8.258 -12.143 1.00 0.00 C ATOM 207 CE LYS A 13 -12.832 9.425 -11.820 1.00 0.00 C ATOM 208 NZ LYS A 13 -11.839 9.615 -12.915 1.00 0.00 N ATOM 0 H LYS A 13 -14.100 3.650 -10.798 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.502 5.128 -10.721 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.358 6.231 -10.421 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.966 7.096 -9.800 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.938 7.101 -12.092 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.318 6.219 -12.717 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -14.132 8.342 -13.167 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -14.639 8.284 -11.490 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -13.413 10.338 -11.685 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.314 9.235 -10.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.471 10.587 -12.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.054 8.944 -12.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.298 9.447 -13.833 1.00 0.00 H new ATOM 222 N PRO A 14 -11.506 5.085 -8.138 1.00 0.00 N ATOM 223 CA PRO A 14 -11.429 4.776 -6.703 1.00 0.00 C ATOM 224 C PRO A 14 -12.567 5.429 -5.926 1.00 0.00 C ATOM 225 O PRO A 14 -13.462 4.754 -5.473 1.00 0.00 O ATOM 226 CB PRO A 14 -10.087 5.385 -6.239 1.00 0.00 C ATOM 227 CG PRO A 14 -9.502 6.186 -7.434 1.00 0.00 C ATOM 228 CD PRO A 14 -10.354 5.851 -8.665 1.00 0.00 C ATOM 0 HA PRO A 14 -11.502 3.702 -6.530 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.238 6.036 -5.378 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.397 4.601 -5.928 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.527 7.256 -7.229 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.459 5.918 -7.603 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.683 6.756 -9.176 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.788 5.264 -9.389 1.00 0.00 H new ATOM 236 N SER A 15 -12.501 6.738 -5.798 1.00 0.00 N ATOM 237 CA SER A 15 -13.564 7.482 -5.053 1.00 0.00 C ATOM 238 C SER A 15 -14.917 6.786 -5.152 1.00 0.00 C ATOM 239 O SER A 15 -15.625 6.655 -4.172 1.00 0.00 O ATOM 240 CB SER A 15 -13.684 8.885 -5.665 1.00 0.00 C ATOM 241 OG SER A 15 -14.452 8.687 -6.843 1.00 0.00 O ATOM 0 H SER A 15 -11.755 7.320 -6.179 1.00 0.00 H new ATOM 0 HA SER A 15 -13.285 7.526 -4.000 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.175 9.577 -4.981 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.704 9.305 -5.894 1.00 0.00 H new ATOM 0 HG SER A 15 -14.578 9.545 -7.299 1.00 0.00 H new ATOM 247 N MET A 16 -15.248 6.344 -6.332 1.00 0.00 N ATOM 248 CA MET A 16 -16.545 5.656 -6.507 1.00 0.00 C ATOM 249 C MET A 16 -16.527 4.308 -5.788 1.00 0.00 C ATOM 250 O MET A 16 -17.400 4.015 -4.993 1.00 0.00 O ATOM 251 CB MET A 16 -16.771 5.431 -8.005 1.00 0.00 C ATOM 252 CG MET A 16 -17.293 6.725 -8.633 1.00 0.00 C ATOM 253 SD MET A 16 -17.582 6.723 -10.419 1.00 0.00 S ATOM 254 CE MET A 16 -19.239 5.995 -10.379 1.00 0.00 C ATOM 0 H MET A 16 -14.678 6.431 -7.174 1.00 0.00 H new ATOM 0 HA MET A 16 -17.346 6.265 -6.087 1.00 0.00 H new ATOM 0 HB2 MET A 16 -15.840 5.129 -8.485 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.486 4.623 -8.160 1.00 0.00 H new ATOM 0 HG2 MET A 16 -18.230 6.985 -8.140 1.00 0.00 H new ATOM 0 HG3 MET A 16 -16.582 7.520 -8.407 1.00 0.00 H new ATOM 0 HE1 MET A 16 -19.619 5.900 -11.396 1.00 0.00 H new ATOM 0 HE2 MET A 16 -19.192 5.010 -9.915 1.00 0.00 H new ATOM 0 HE3 MET A 16 -19.905 6.637 -9.802 1.00 0.00 H new ATOM 264 N LEU A 17 -15.531 3.507 -6.080 1.00 0.00 N ATOM 265 CA LEU A 17 -15.447 2.181 -5.415 1.00 0.00 C ATOM 266 C LEU A 17 -15.183 2.395 -3.927 1.00 0.00 C ATOM 267 O LEU A 17 -15.925 1.928 -3.090 1.00 0.00 O ATOM 268 CB LEU A 17 -14.266 1.401 -6.045 1.00 0.00 C ATOM 269 CG LEU A 17 -14.359 -0.135 -5.766 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.508 -0.400 -4.267 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.549 -0.771 -6.515 1.00 0.00 C ATOM 0 H LEU A 17 -14.784 3.715 -6.742 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.374 1.623 -5.542 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.252 1.573 -7.121 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.326 1.785 -5.648 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.436 -0.588 -6.127 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.571 -1.474 -4.092 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.644 0.004 -3.739 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.415 0.081 -3.901 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.585 -1.839 -6.300 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.477 -0.303 -6.187 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.426 -0.621 -7.588 1.00 0.00 H new ATOM 283 N LYS A 18 -14.121 3.114 -3.638 1.00 0.00 N ATOM 284 CA LYS A 18 -13.764 3.392 -2.218 1.00 0.00 C ATOM 285 C LYS A 18 -15.013 3.556 -1.357 1.00 0.00 C ATOM 286 O LYS A 18 -15.150 2.931 -0.328 1.00 0.00 O ATOM 287 CB LYS A 18 -12.967 4.710 -2.166 1.00 0.00 C ATOM 288 CG LYS A 18 -11.497 4.440 -2.496 1.00 0.00 C ATOM 289 CD LYS A 18 -10.682 5.711 -2.223 1.00 0.00 C ATOM 290 CE LYS A 18 -9.809 5.501 -0.981 1.00 0.00 C ATOM 291 NZ LYS A 18 -8.956 6.697 -0.736 1.00 0.00 N ATOM 0 H LYS A 18 -13.489 3.518 -4.329 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.180 2.555 -1.835 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -13.383 5.425 -2.875 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.051 5.158 -1.176 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.121 3.615 -1.892 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.394 4.144 -3.540 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.057 5.947 -3.084 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.350 6.559 -2.072 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.441 5.313 -0.113 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.181 4.620 -1.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.371 6.539 0.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.340 6.859 -1.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.561 7.530 -0.587 1.00 0.00 H new ATOM 305 N LYS A 19 -15.903 4.399 -1.788 1.00 0.00 N ATOM 306 CA LYS A 19 -17.131 4.597 -1.000 1.00 0.00 C ATOM 307 C LYS A 19 -17.989 3.336 -1.030 1.00 0.00 C ATOM 308 O LYS A 19 -18.572 2.948 -0.033 1.00 0.00 O ATOM 309 CB LYS A 19 -17.928 5.756 -1.617 1.00 0.00 C ATOM 310 CG LYS A 19 -17.628 7.041 -0.840 1.00 0.00 C ATOM 311 CD LYS A 19 -18.412 8.199 -1.460 1.00 0.00 C ATOM 312 CE LYS A 19 -19.005 9.060 -0.341 1.00 0.00 C ATOM 313 NZ LYS A 19 -19.488 10.361 -0.882 1.00 0.00 N ATOM 0 H LYS A 19 -15.830 4.951 -2.643 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.864 4.820 0.033 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.660 5.880 -2.666 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.995 5.538 -1.584 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.904 6.919 0.208 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.559 7.255 -0.866 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.758 8.801 -2.091 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -19.206 7.815 -2.100 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -19.829 8.529 0.136 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -18.252 9.236 0.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -19.887 10.932 -0.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -18.694 10.873 -1.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -20.221 10.188 -1.599 1.00 0.00 H new ATOM 327 N HIS A 20 -18.032 2.699 -2.169 1.00 0.00 N ATOM 328 CA HIS A 20 -18.846 1.470 -2.275 1.00 0.00 C ATOM 329 C HIS A 20 -18.345 0.403 -1.317 1.00 0.00 C ATOM 330 O HIS A 20 -19.106 -0.139 -0.539 1.00 0.00 O ATOM 331 CB HIS A 20 -18.741 0.915 -3.703 1.00 0.00 C ATOM 332 CG HIS A 20 -19.522 -0.381 -3.777 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.624 -0.555 -4.396 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.243 -1.589 -3.179 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.051 -1.747 -4.233 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.226 -2.432 -3.477 1.00 0.00 N ATOM 0 H HIS A 20 -17.542 2.978 -3.019 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.877 1.722 -2.028 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.136 1.636 -4.419 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.697 0.743 -3.966 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.099 0.161 -4.946 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.377 -1.812 -2.574 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -21.964 -2.137 -4.658 1.00 0.00 H new ATOM 344 N ILE A 21 -17.072 0.109 -1.387 1.00 0.00 N ATOM 345 CA ILE A 21 -16.536 -0.928 -0.475 1.00 0.00 C ATOM 346 C ILE A 21 -16.873 -0.570 0.971 1.00 0.00 C ATOM 347 O ILE A 21 -17.067 -1.438 1.801 1.00 0.00 O ATOM 348 CB ILE A 21 -15.002 -1.038 -0.663 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.550 -2.477 -0.409 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.280 -0.143 0.363 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.086 -3.402 -1.514 1.00 0.00 C ATOM 0 H ILE A 21 -16.398 0.535 -2.023 1.00 0.00 H new ATOM 0 HA ILE A 21 -16.990 -1.891 -0.709 1.00 0.00 H new ATOM 0 HB ILE A 21 -14.761 -0.730 -1.680 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.461 -2.525 -0.380 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -14.910 -2.813 0.564 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.202 -0.226 0.224 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.585 0.894 0.220 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.541 -0.462 1.372 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -14.758 -4.424 -1.324 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.175 -3.366 -1.522 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.705 -3.073 -2.481 1.00 0.00 H new ATOM 363 N ARG A 22 -16.960 0.711 1.244 1.00 0.00 N ATOM 364 CA ARG A 22 -17.285 1.133 2.628 1.00 0.00 C ATOM 365 C ARG A 22 -18.762 0.915 2.916 1.00 0.00 C ATOM 366 O ARG A 22 -19.162 0.858 4.047 1.00 0.00 O ATOM 367 CB ARG A 22 -16.964 2.629 2.782 1.00 0.00 C ATOM 368 CG ARG A 22 -15.464 2.802 3.029 1.00 0.00 C ATOM 369 CD ARG A 22 -15.169 4.282 3.290 1.00 0.00 C ATOM 370 NE ARG A 22 -13.734 4.551 2.994 1.00 0.00 N ATOM 371 CZ ARG A 22 -12.813 3.858 3.603 1.00 0.00 C ATOM 372 NH1 ARG A 22 -13.051 3.410 4.806 1.00 0.00 N ATOM 373 NH2 ARG A 22 -11.682 3.636 2.989 1.00 0.00 N ATOM 0 H ARG A 22 -16.821 1.467 0.573 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.695 0.541 3.327 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.261 3.171 1.884 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.532 3.051 3.611 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.151 2.200 3.882 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.898 2.452 2.166 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.806 4.908 2.666 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.393 4.533 4.327 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.474 5.271 2.320 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -13.946 3.604 5.255 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.342 2.866 5.297 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.531 4.003 2.049 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.949 3.096 3.449 1.00 0.00 H new ATOM 387 N THR A 23 -19.551 0.800 1.889 1.00 0.00 N ATOM 388 CA THR A 23 -20.999 0.585 2.133 1.00 0.00 C ATOM 389 C THR A 23 -21.250 -0.835 2.643 1.00 0.00 C ATOM 390 O THR A 23 -22.378 -1.239 2.812 1.00 0.00 O ATOM 391 CB THR A 23 -21.766 0.800 0.814 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.235 1.991 0.269 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.264 1.124 1.061 1.00 0.00 C ATOM 0 H THR A 23 -19.264 0.844 0.911 1.00 0.00 H new ATOM 0 HA THR A 23 -21.344 1.292 2.887 1.00 0.00 H new ATOM 0 HB THR A 23 -21.676 -0.094 0.197 1.00 0.00 H new ATOM 0 HG1 THR A 23 -21.681 2.189 -0.581 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.767 1.268 0.105 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.732 0.298 1.596 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.346 2.034 1.655 1.00 0.00 H new ATOM 401 N HIS A 24 -20.182 -1.569 2.871 1.00 0.00 N ATOM 402 CA HIS A 24 -20.341 -2.968 3.374 1.00 0.00 C ATOM 403 C HIS A 24 -19.966 -3.046 4.851 1.00 0.00 C ATOM 404 O HIS A 24 -19.923 -4.114 5.429 1.00 0.00 O ATOM 405 CB HIS A 24 -19.392 -3.889 2.588 1.00 0.00 C ATOM 406 CG HIS A 24 -20.015 -4.244 1.235 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.067 -4.958 1.060 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.597 -3.904 -0.040 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.326 -5.086 -0.190 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.443 -4.451 -0.908 1.00 0.00 N ATOM 0 H HIS A 24 -19.220 -1.261 2.731 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.379 -3.274 3.245 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.432 -3.395 2.438 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.197 -4.797 3.158 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.621 -5.368 1.812 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.736 -3.301 -0.286 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.160 -5.643 -0.591 1.00 0.00 H new ATOM 418 N THR A 25 -19.702 -1.907 5.436 1.00 0.00 N ATOM 419 CA THR A 25 -19.328 -1.889 6.871 1.00 0.00 C ATOM 420 C THR A 25 -20.549 -1.644 7.747 1.00 0.00 C ATOM 421 O THR A 25 -21.252 -2.566 8.112 1.00 0.00 O ATOM 422 CB THR A 25 -18.329 -0.747 7.087 1.00 0.00 C ATOM 423 OG1 THR A 25 -18.737 0.274 6.214 1.00 0.00 O ATOM 424 CG2 THR A 25 -16.929 -1.139 6.599 1.00 0.00 C ATOM 0 H THR A 25 -19.730 -0.995 4.980 1.00 0.00 H new ATOM 0 HA THR A 25 -18.895 -2.852 7.142 1.00 0.00 H new ATOM 0 HB THR A 25 -18.300 -0.480 8.143 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.404 0.086 5.312 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.241 -0.310 6.764 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.583 -2.013 7.150 1.00 0.00 H new ATOM 0 HG23 THR A 25 -16.967 -1.372 5.535 1.00 0.00 H new ATOM 432 N ASP A 26 -20.780 -0.402 8.063 1.00 0.00 N ATOM 433 CA ASP A 26 -21.949 -0.067 8.912 1.00 0.00 C ATOM 434 C ASP A 26 -22.356 1.373 8.694 1.00 0.00 C ATOM 435 O ASP A 26 -22.975 1.992 9.537 1.00 0.00 O ATOM 436 CB ASP A 26 -21.564 -0.261 10.386 1.00 0.00 C ATOM 437 CG ASP A 26 -21.635 -1.749 10.738 1.00 0.00 C ATOM 438 OD1 ASP A 26 -22.748 -2.203 10.942 1.00 0.00 O ATOM 439 OD2 ASP A 26 -20.572 -2.346 10.786 1.00 0.00 O ATOM 0 H ASP A 26 -20.211 0.392 7.770 1.00 0.00 H new ATOM 0 HA ASP A 26 -22.783 -0.717 8.648 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.558 0.118 10.564 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.237 0.308 11.027 1.00 0.00 H new ATOM 444 N VAL A 27 -21.994 1.873 7.559 1.00 0.00 N ATOM 445 CA VAL A 27 -22.330 3.272 7.221 1.00 0.00 C ATOM 446 C VAL A 27 -23.596 3.319 6.357 1.00 0.00 C ATOM 447 O VAL A 27 -23.630 3.938 5.315 1.00 0.00 O ATOM 448 CB VAL A 27 -21.132 3.848 6.449 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.783 2.911 5.295 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.476 5.237 5.903 1.00 0.00 C ATOM 0 H VAL A 27 -21.474 1.368 6.842 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.525 3.854 8.122 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.278 3.938 7.121 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -19.934 3.314 4.743 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.526 1.928 5.690 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.640 2.821 4.627 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.620 5.636 5.358 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.331 5.162 5.232 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.721 5.903 6.730 1.00 0.00 H new ATOM 460 N ARG A 28 -24.606 2.639 6.822 1.00 0.00 N ATOM 461 CA ARG A 28 -25.897 2.598 6.087 1.00 0.00 C ATOM 462 C ARG A 28 -27.073 2.820 7.073 1.00 0.00 C ATOM 463 O ARG A 28 -27.658 1.870 7.552 1.00 0.00 O ATOM 464 CB ARG A 28 -26.021 1.193 5.487 1.00 0.00 C ATOM 465 CG ARG A 28 -25.116 1.090 4.254 1.00 0.00 C ATOM 466 CD ARG A 28 -24.731 -0.375 4.031 1.00 0.00 C ATOM 467 NE ARG A 28 -25.819 -1.245 4.548 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.570 -2.499 4.818 1.00 0.00 C ATOM 469 NH1 ARG A 28 -25.161 -3.283 3.859 1.00 0.00 N ATOM 470 NH2 ARG A 28 -25.741 -2.924 6.040 1.00 0.00 N ATOM 0 H ARG A 28 -24.590 2.104 7.690 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.928 3.372 5.320 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -25.737 0.443 6.225 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.056 0.992 5.211 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -25.631 1.480 3.376 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.221 1.696 4.394 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -24.570 -0.565 2.970 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -23.794 -0.600 4.541 1.00 0.00 H new ATOM 0 HE ARG A 28 -26.755 -0.866 4.691 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -25.040 -2.914 2.916 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -24.962 -4.265 4.053 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -26.063 -2.281 6.763 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -25.552 -3.899 6.272 1.00 0.00 H new ATOM 484 N PRO A 29 -27.404 4.082 7.354 1.00 0.00 N ATOM 485 CA PRO A 29 -28.504 4.405 8.283 1.00 0.00 C ATOM 486 C PRO A 29 -29.865 3.839 7.854 1.00 0.00 C ATOM 487 O PRO A 29 -30.753 3.703 8.672 1.00 0.00 O ATOM 488 CB PRO A 29 -28.563 5.946 8.306 1.00 0.00 C ATOM 489 CG PRO A 29 -27.367 6.472 7.462 1.00 0.00 C ATOM 490 CD PRO A 29 -26.722 5.258 6.774 1.00 0.00 C ATOM 0 HA PRO A 29 -28.309 3.957 9.257 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -29.508 6.300 7.894 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -28.503 6.317 9.329 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -27.708 7.196 6.722 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -26.643 6.982 8.098 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.857 5.299 5.693 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -25.649 5.223 6.960 1.00 0.00 H new ATOM 498 N TYR A 30 -30.020 3.526 6.600 1.00 0.00 N ATOM 499 CA TYR A 30 -31.335 2.974 6.164 1.00 0.00 C ATOM 500 C TYR A 30 -31.385 1.458 6.384 1.00 0.00 C ATOM 501 O TYR A 30 -31.166 0.692 5.470 1.00 0.00 O ATOM 502 CB TYR A 30 -31.531 3.274 4.665 1.00 0.00 C ATOM 503 CG TYR A 30 -31.518 4.790 4.437 1.00 0.00 C ATOM 504 CD1 TYR A 30 -32.579 5.567 4.853 1.00 0.00 C ATOM 505 CD2 TYR A 30 -30.450 5.400 3.808 1.00 0.00 C ATOM 506 CE1 TYR A 30 -32.573 6.932 4.644 1.00 0.00 C ATOM 507 CE2 TYR A 30 -30.445 6.765 3.601 1.00 0.00 C ATOM 508 CZ TYR A 30 -31.506 7.541 4.017 1.00 0.00 C ATOM 509 OH TYR A 30 -31.500 8.905 3.812 1.00 0.00 O ATOM 0 H TYR A 30 -29.313 3.624 5.871 1.00 0.00 H new ATOM 0 HA TYR A 30 -32.126 3.439 6.752 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.739 2.802 4.083 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.475 2.852 4.320 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -33.421 5.104 5.346 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -29.613 4.805 3.476 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -33.411 7.528 4.974 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -29.603 7.229 3.109 1.00 0.00 H new ATOM 0 HH TYR A 30 -30.671 9.164 3.358 1.00 0.00 H new ATOM 519 N HIS A 31 -31.677 1.058 7.599 1.00 0.00 N ATOM 520 CA HIS A 31 -31.745 -0.404 7.897 1.00 0.00 C ATOM 521 C HIS A 31 -33.171 -0.936 7.766 1.00 0.00 C ATOM 522 O HIS A 31 -34.118 -0.261 8.115 1.00 0.00 O ATOM 523 CB HIS A 31 -31.291 -0.627 9.352 1.00 0.00 C ATOM 524 CG HIS A 31 -29.983 0.123 9.613 1.00 0.00 C ATOM 525 ND1 HIS A 31 -28.835 -0.349 9.433 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.781 1.400 10.100 1.00 0.00 C ATOM 527 CE1 HIS A 31 -27.937 0.491 9.753 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.449 1.639 10.191 1.00 0.00 N ATOM 0 H HIS A 31 -31.869 1.675 8.388 1.00 0.00 H new ATOM 0 HA HIS A 31 -31.106 -0.928 7.186 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.062 -0.280 10.040 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -31.153 -1.692 9.539 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.561 2.098 10.366 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -26.877 0.296 9.678 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.966 2.478 10.511 1.00 0.00 H new ATOM 536 N CYS A 32 -33.304 -2.142 7.259 1.00 0.00 N ATOM 537 CA CYS A 32 -34.665 -2.712 7.109 1.00 0.00 C ATOM 538 C CYS A 32 -35.291 -2.928 8.488 1.00 0.00 C ATOM 539 O CYS A 32 -34.635 -3.393 9.399 1.00 0.00 O ATOM 540 CB CYS A 32 -34.573 -4.076 6.393 1.00 0.00 C ATOM 541 SG CYS A 32 -36.023 -5.158 6.541 1.00 0.00 S ATOM 0 H CYS A 32 -32.538 -2.740 6.950 1.00 0.00 H new ATOM 0 HA CYS A 32 -35.277 -2.022 6.529 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -34.387 -3.895 5.334 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -33.706 -4.610 6.783 1.00 0.00 H new ATOM 0 HG CYS A 32 -36.208 -5.791 5.421 1.00 0.00 H new ATOM 546 N THR A 33 -36.544 -2.587 8.619 1.00 0.00 N ATOM 547 CA THR A 33 -37.215 -2.769 9.935 1.00 0.00 C ATOM 548 C THR A 33 -37.307 -4.246 10.313 1.00 0.00 C ATOM 549 O THR A 33 -37.713 -4.579 11.410 1.00 0.00 O ATOM 550 CB THR A 33 -38.631 -2.195 9.838 1.00 0.00 C ATOM 551 OG1 THR A 33 -38.494 -0.977 9.135 1.00 0.00 O ATOM 552 CG2 THR A 33 -39.151 -1.787 11.224 1.00 0.00 C ATOM 0 H THR A 33 -37.126 -2.194 7.879 1.00 0.00 H new ATOM 0 HA THR A 33 -36.632 -2.256 10.699 1.00 0.00 H new ATOM 0 HB THR A 33 -39.296 -2.928 9.382 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.373 -0.556 9.036 1.00 0.00 H new ATOM 0 HG21 THR A 33 -40.159 -1.382 11.130 1.00 0.00 H new ATOM 0 HG22 THR A 33 -39.170 -2.660 11.877 1.00 0.00 H new ATOM 0 HG23 THR A 33 -38.494 -1.029 11.651 1.00 0.00 H new ATOM 560 N TYR A 34 -36.927 -5.101 9.395 1.00 0.00 N ATOM 561 CA TYR A 34 -36.980 -6.568 9.671 1.00 0.00 C ATOM 562 C TYR A 34 -35.588 -7.188 9.593 1.00 0.00 C ATOM 563 O TYR A 34 -35.004 -7.536 10.599 1.00 0.00 O ATOM 564 CB TYR A 34 -37.872 -7.238 8.608 1.00 0.00 C ATOM 565 CG TYR A 34 -39.230 -6.531 8.549 1.00 0.00 C ATOM 566 CD1 TYR A 34 -39.347 -5.282 7.973 1.00 0.00 C ATOM 567 CD2 TYR A 34 -40.361 -7.140 9.060 1.00 0.00 C ATOM 568 CE1 TYR A 34 -40.574 -4.654 7.906 1.00 0.00 C ATOM 569 CE2 TYR A 34 -41.587 -6.509 8.992 1.00 0.00 C ATOM 570 CZ TYR A 34 -41.703 -5.261 8.416 1.00 0.00 C ATOM 571 OH TYR A 34 -42.928 -4.631 8.350 1.00 0.00 O ATOM 0 H TYR A 34 -36.583 -4.846 8.469 1.00 0.00 H new ATOM 0 HA TYR A 34 -37.380 -6.721 10.674 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -37.387 -7.195 7.633 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -38.011 -8.292 8.848 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -38.472 -4.793 7.572 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -40.285 -8.116 9.516 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -40.651 -3.678 7.450 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -42.463 -6.997 9.393 1.00 0.00 H new ATOM 0 HH TYR A 34 -43.612 -5.203 8.756 1.00 0.00 H new ATOM 581 N CYS A 35 -35.082 -7.312 8.396 1.00 0.00 N ATOM 582 CA CYS A 35 -33.729 -7.908 8.231 1.00 0.00 C ATOM 583 C CYS A 35 -32.676 -7.112 8.977 1.00 0.00 C ATOM 584 O CYS A 35 -32.984 -6.240 9.765 1.00 0.00 O ATOM 585 CB CYS A 35 -33.348 -7.879 6.744 1.00 0.00 C ATOM 586 SG CYS A 35 -34.522 -8.532 5.557 1.00 0.00 S ATOM 0 H CYS A 35 -35.544 -7.028 7.532 1.00 0.00 H new ATOM 0 HA CYS A 35 -33.765 -8.924 8.624 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -33.141 -6.844 6.473 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -32.415 -8.431 6.628 1.00 0.00 H new ATOM 0 HG CYS A 35 -35.659 -7.916 5.688 1.00 0.00 H new ATOM 591 N ASN A 36 -31.443 -7.442 8.701 1.00 0.00 N ATOM 592 CA ASN A 36 -30.313 -6.746 9.353 1.00 0.00 C ATOM 593 C ASN A 36 -29.506 -6.012 8.294 1.00 0.00 C ATOM 594 O ASN A 36 -28.505 -5.389 8.585 1.00 0.00 O ATOM 595 CB ASN A 36 -29.416 -7.794 10.028 1.00 0.00 C ATOM 596 CG ASN A 36 -28.319 -7.081 10.822 1.00 0.00 C ATOM 597 OD1 ASN A 36 -28.284 -5.870 10.904 1.00 0.00 O ATOM 598 ND2 ASN A 36 -27.405 -7.795 11.420 1.00 0.00 N ATOM 0 H ASN A 36 -31.175 -8.174 8.043 1.00 0.00 H new ATOM 0 HA ASN A 36 -30.684 -6.036 10.092 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -30.009 -8.425 10.690 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -28.972 -8.448 9.277 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -26.666 -7.335 11.953 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -27.429 -8.813 11.355 1.00 0.00 H new ATOM 605 N PHE A 37 -29.971 -6.104 7.072 1.00 0.00 N ATOM 606 CA PHE A 37 -29.263 -5.427 5.965 1.00 0.00 C ATOM 607 C PHE A 37 -29.646 -3.964 5.913 1.00 0.00 C ATOM 608 O PHE A 37 -30.662 -3.566 6.448 1.00 0.00 O ATOM 609 CB PHE A 37 -29.680 -6.090 4.644 1.00 0.00 C ATOM 610 CG PHE A 37 -28.551 -5.935 3.627 1.00 0.00 C ATOM 611 CD1 PHE A 37 -27.418 -6.726 3.708 1.00 0.00 C ATOM 612 CD2 PHE A 37 -28.646 -4.999 2.616 1.00 0.00 C ATOM 613 CE1 PHE A 37 -26.400 -6.582 2.789 1.00 0.00 C ATOM 614 CE2 PHE A 37 -27.627 -4.856 1.696 1.00 0.00 C ATOM 615 CZ PHE A 37 -26.504 -5.648 1.784 1.00 0.00 C ATOM 0 H PHE A 37 -30.809 -6.620 6.803 1.00 0.00 H new ATOM 0 HA PHE A 37 -28.187 -5.510 6.121 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -29.898 -7.146 4.806 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -30.593 -5.631 4.265 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -27.331 -7.460 4.495 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -29.524 -4.374 2.545 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -25.519 -7.203 2.858 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -27.710 -4.123 0.907 1.00 0.00 H new ATOM 0 HZ PHE A 37 -25.706 -5.536 1.065 1.00 0.00 H new ATOM 625 N SER A 38 -28.834 -3.182 5.271 1.00 0.00 N ATOM 626 CA SER A 38 -29.148 -1.746 5.183 1.00 0.00 C ATOM 627 C SER A 38 -28.592 -1.149 3.906 1.00 0.00 C ATOM 628 O SER A 38 -27.849 -1.792 3.189 1.00 0.00 O ATOM 629 CB SER A 38 -28.514 -1.040 6.388 1.00 0.00 C ATOM 630 OG SER A 38 -28.994 0.293 6.306 1.00 0.00 O ATOM 0 H SER A 38 -27.974 -3.476 4.808 1.00 0.00 H new ATOM 0 HA SER A 38 -30.230 -1.614 5.180 1.00 0.00 H new ATOM 0 HB2 SER A 38 -28.808 -1.512 7.326 1.00 0.00 H new ATOM 0 HB3 SER A 38 -27.426 -1.074 6.342 1.00 0.00 H new ATOM 0 HG SER A 38 -28.648 0.812 7.062 1.00 0.00 H new ATOM 636 N PHE A 39 -28.964 0.071 3.647 1.00 0.00 N ATOM 637 CA PHE A 39 -28.482 0.747 2.428 1.00 0.00 C ATOM 638 C PHE A 39 -28.037 2.168 2.746 1.00 0.00 C ATOM 639 O PHE A 39 -28.467 2.754 3.715 1.00 0.00 O ATOM 640 CB PHE A 39 -29.652 0.783 1.450 1.00 0.00 C ATOM 641 CG PHE A 39 -30.352 -0.577 1.495 1.00 0.00 C ATOM 642 CD1 PHE A 39 -31.208 -0.881 2.534 1.00 0.00 C ATOM 643 CD2 PHE A 39 -30.117 -1.527 0.519 1.00 0.00 C ATOM 644 CE1 PHE A 39 -31.821 -2.113 2.601 1.00 0.00 C ATOM 645 CE2 PHE A 39 -30.731 -2.763 0.587 1.00 0.00 C ATOM 646 CZ PHE A 39 -31.583 -3.053 1.630 1.00 0.00 C ATOM 0 H PHE A 39 -29.585 0.627 4.235 1.00 0.00 H new ATOM 0 HA PHE A 39 -27.628 0.216 2.008 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.348 1.578 1.718 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.298 0.996 0.441 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -31.399 -0.146 3.302 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -29.450 -1.302 -0.301 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -32.490 -2.339 3.419 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -30.543 -3.502 -0.178 1.00 0.00 H new ATOM 0 HZ PHE A 39 -32.063 -4.019 1.683 1.00 0.00 H new ATOM 656 N LYS A 40 -27.166 2.688 1.940 1.00 0.00 N ATOM 657 CA LYS A 40 -26.688 4.065 2.187 1.00 0.00 C ATOM 658 C LYS A 40 -27.708 5.073 1.670 1.00 0.00 C ATOM 659 O LYS A 40 -27.740 6.206 2.106 1.00 0.00 O ATOM 660 CB LYS A 40 -25.345 4.238 1.437 1.00 0.00 C ATOM 661 CG LYS A 40 -24.714 5.614 1.748 1.00 0.00 C ATOM 662 CD LYS A 40 -23.997 5.567 3.103 1.00 0.00 C ATOM 663 CE LYS A 40 -23.225 6.874 3.303 1.00 0.00 C ATOM 664 NZ LYS A 40 -23.761 7.939 2.411 1.00 0.00 N ATOM 0 H LYS A 40 -26.766 2.222 1.125 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.553 4.236 3.255 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.657 3.444 1.727 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.508 4.142 0.364 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -24.008 5.886 0.963 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -25.486 6.383 1.762 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.720 5.430 3.907 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.315 4.717 3.139 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -23.299 7.191 4.343 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -22.167 6.714 3.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -23.333 8.852 2.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -23.531 7.712 1.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -24.793 7.998 2.522 1.00 0.00 H new ATOM 678 N THR A 41 -28.543 4.624 0.766 1.00 0.00 N ATOM 679 CA THR A 41 -29.576 5.533 0.199 1.00 0.00 C ATOM 680 C THR A 41 -30.984 5.069 0.538 1.00 0.00 C ATOM 681 O THR A 41 -31.214 3.908 0.814 1.00 0.00 O ATOM 682 CB THR A 41 -29.423 5.526 -1.320 1.00 0.00 C ATOM 683 OG1 THR A 41 -30.060 4.339 -1.751 1.00 0.00 O ATOM 684 CG2 THR A 41 -27.950 5.339 -1.716 1.00 0.00 C ATOM 0 H THR A 41 -28.551 3.672 0.400 1.00 0.00 H new ATOM 0 HA THR A 41 -29.434 6.528 0.622 1.00 0.00 H new ATOM 0 HB THR A 41 -29.818 6.452 -1.739 1.00 0.00 H new ATOM 0 HG1 THR A 41 -30.000 4.271 -2.727 1.00 0.00 H new ATOM 0 HG21 THR A 41 -27.863 5.337 -2.803 1.00 0.00 H new ATOM 0 HG22 THR A 41 -27.356 6.156 -1.306 1.00 0.00 H new ATOM 0 HG23 THR A 41 -27.585 4.391 -1.321 1.00 0.00 H new ATOM 692 N LYS A 42 -31.903 5.996 0.509 1.00 0.00 N ATOM 693 CA LYS A 42 -33.301 5.651 0.820 1.00 0.00 C ATOM 694 C LYS A 42 -33.966 4.991 -0.379 1.00 0.00 C ATOM 695 O LYS A 42 -34.972 4.323 -0.246 1.00 0.00 O ATOM 696 CB LYS A 42 -34.059 6.946 1.158 1.00 0.00 C ATOM 697 CG LYS A 42 -35.453 6.592 1.686 1.00 0.00 C ATOM 698 CD LYS A 42 -36.180 7.875 2.097 1.00 0.00 C ATOM 699 CE LYS A 42 -37.435 8.043 1.234 1.00 0.00 C ATOM 700 NZ LYS A 42 -38.325 6.854 1.363 1.00 0.00 N ATOM 0 H LYS A 42 -31.736 6.976 0.282 1.00 0.00 H new ATOM 0 HA LYS A 42 -33.322 4.958 1.661 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -33.509 7.519 1.905 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -34.142 7.575 0.271 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -36.023 6.068 0.919 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -35.371 5.918 2.539 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -36.453 7.831 3.151 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -35.522 8.735 1.974 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -37.973 8.941 1.537 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -37.150 8.179 0.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -39.318 7.153 1.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -38.106 6.173 0.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -38.173 6.406 2.289 1.00 0.00 H new ATOM 714 N GLY A 43 -33.386 5.189 -1.534 1.00 0.00 N ATOM 715 CA GLY A 43 -33.973 4.578 -2.760 1.00 0.00 C ATOM 716 C GLY A 43 -33.965 3.054 -2.645 1.00 0.00 C ATOM 717 O GLY A 43 -34.999 2.416 -2.710 1.00 0.00 O ATOM 0 H GLY A 43 -32.541 5.741 -1.680 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -34.994 4.934 -2.900 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -33.405 4.887 -3.637 1.00 0.00 H new ATOM 721 N ASN A 44 -32.797 2.501 -2.475 1.00 0.00 N ATOM 722 CA ASN A 44 -32.699 1.031 -2.354 1.00 0.00 C ATOM 723 C ASN A 44 -33.700 0.508 -1.329 1.00 0.00 C ATOM 724 O ASN A 44 -34.307 -0.528 -1.523 1.00 0.00 O ATOM 725 CB ASN A 44 -31.278 0.683 -1.892 1.00 0.00 C ATOM 726 CG ASN A 44 -30.330 0.742 -3.092 1.00 0.00 C ATOM 727 OD1 ASN A 44 -30.732 1.034 -4.201 1.00 0.00 O ATOM 728 ND2 ASN A 44 -29.065 0.473 -2.915 1.00 0.00 N ATOM 0 H ASN A 44 -31.913 3.006 -2.416 1.00 0.00 H new ATOM 0 HA ASN A 44 -32.919 0.572 -3.318 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -30.952 1.381 -1.121 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.261 -0.312 -1.448 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -28.421 0.509 -3.705 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -28.721 0.227 -1.987 1.00 0.00 H new ATOM 735 N LEU A 45 -33.856 1.234 -0.256 1.00 0.00 N ATOM 736 CA LEU A 45 -34.812 0.797 0.787 1.00 0.00 C ATOM 737 C LEU A 45 -36.177 0.548 0.158 1.00 0.00 C ATOM 738 O LEU A 45 -36.703 -0.545 0.218 1.00 0.00 O ATOM 739 CB LEU A 45 -34.921 1.938 1.819 1.00 0.00 C ATOM 740 CG LEU A 45 -35.472 1.426 3.179 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.792 0.662 2.974 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.439 0.510 3.863 1.00 0.00 C ATOM 0 H LEU A 45 -33.363 2.106 -0.061 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.473 -0.124 1.261 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.940 2.389 1.969 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -35.575 2.719 1.431 1.00 0.00 H new ATOM 0 HG LEU A 45 -35.661 2.288 3.818 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.163 0.311 3.937 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -37.529 1.325 2.521 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -36.620 -0.192 2.318 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -34.838 0.159 4.815 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -34.228 -0.345 3.220 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -33.519 1.067 4.039 1.00 0.00 H new ATOM 754 N THR A 46 -36.719 1.567 -0.447 1.00 0.00 N ATOM 755 CA THR A 46 -38.045 1.411 -1.087 1.00 0.00 C ATOM 756 C THR A 46 -38.067 0.177 -1.974 1.00 0.00 C ATOM 757 O THR A 46 -39.086 -0.466 -2.128 1.00 0.00 O ATOM 758 CB THR A 46 -38.307 2.644 -1.954 1.00 0.00 C ATOM 759 OG1 THR A 46 -38.131 3.752 -1.093 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.782 2.713 -2.378 1.00 0.00 C ATOM 0 H THR A 46 -36.301 2.494 -0.524 1.00 0.00 H new ATOM 0 HA THR A 46 -38.808 1.304 -0.316 1.00 0.00 H new ATOM 0 HB THR A 46 -37.660 2.622 -2.831 1.00 0.00 H new ATOM 0 HG1 THR A 46 -38.284 4.582 -1.592 1.00 0.00 H new ATOM 0 HG21 THR A 46 -39.943 3.598 -2.993 1.00 0.00 H new ATOM 0 HG22 THR A 46 -40.038 1.822 -2.951 1.00 0.00 H new ATOM 0 HG23 THR A 46 -40.413 2.768 -1.491 1.00 0.00 H new ATOM 768 N LYS A 47 -36.936 -0.133 -2.545 1.00 0.00 N ATOM 769 CA LYS A 47 -36.870 -1.324 -3.428 1.00 0.00 C ATOM 770 C LYS A 47 -36.908 -2.618 -2.616 1.00 0.00 C ATOM 771 O LYS A 47 -37.673 -3.513 -2.914 1.00 0.00 O ATOM 772 CB LYS A 47 -35.556 -1.271 -4.217 1.00 0.00 C ATOM 773 CG LYS A 47 -35.863 -0.947 -5.681 1.00 0.00 C ATOM 774 CD LYS A 47 -34.559 -0.601 -6.402 1.00 0.00 C ATOM 775 CE LYS A 47 -34.857 -0.343 -7.879 1.00 0.00 C ATOM 776 NZ LYS A 47 -33.951 0.709 -8.418 1.00 0.00 N ATOM 0 H LYS A 47 -36.063 0.384 -2.438 1.00 0.00 H new ATOM 0 HA LYS A 47 -37.731 -1.313 -4.097 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -34.895 -0.514 -3.795 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.035 -2.226 -4.144 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -36.344 -1.799 -6.162 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -36.560 -0.111 -5.743 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -34.102 0.280 -5.951 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -33.845 -1.418 -6.300 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -34.733 -1.265 -8.448 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -35.895 -0.033 -7.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -34.167 0.872 -9.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -34.089 1.592 -7.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -32.963 0.399 -8.322 1.00 0.00 H new ATOM 790 N HIS A 48 -36.083 -2.698 -1.603 1.00 0.00 N ATOM 791 CA HIS A 48 -36.073 -3.934 -0.776 1.00 0.00 C ATOM 792 C HIS A 48 -37.427 -4.149 -0.112 1.00 0.00 C ATOM 793 O HIS A 48 -37.718 -5.224 0.376 1.00 0.00 O ATOM 794 CB HIS A 48 -35.004 -3.797 0.322 1.00 0.00 C ATOM 795 CG HIS A 48 -35.168 -4.948 1.321 1.00 0.00 C ATOM 796 ND1 HIS A 48 -35.019 -6.185 1.040 1.00 0.00 N ATOM 797 CD2 HIS A 48 -35.504 -4.919 2.673 1.00 0.00 C ATOM 798 CE1 HIS A 48 -35.226 -6.919 2.066 1.00 0.00 C ATOM 799 NE2 HIS A 48 -35.533 -6.185 3.110 1.00 0.00 N ATOM 0 H HIS A 48 -35.427 -1.971 -1.319 1.00 0.00 H new ATOM 0 HA HIS A 48 -35.854 -4.783 -1.423 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -34.007 -3.819 -0.118 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -35.107 -2.839 0.831 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -34.768 -6.541 0.118 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -35.705 -4.036 3.262 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -35.158 -7.997 2.073 1.00 0.00 H new ATOM 807 N MET A 49 -38.231 -3.123 -0.106 1.00 0.00 N ATOM 808 CA MET A 49 -39.570 -3.253 0.521 1.00 0.00 C ATOM 809 C MET A 49 -40.616 -3.641 -0.517 1.00 0.00 C ATOM 810 O MET A 49 -41.485 -4.450 -0.256 1.00 0.00 O ATOM 811 CB MET A 49 -39.954 -1.896 1.127 1.00 0.00 C ATOM 812 CG MET A 49 -39.244 -1.726 2.474 1.00 0.00 C ATOM 813 SD MET A 49 -40.132 -2.265 3.956 1.00 0.00 S ATOM 814 CE MET A 49 -38.936 -3.513 4.496 1.00 0.00 C ATOM 0 H MET A 49 -38.019 -2.208 -0.505 1.00 0.00 H new ATOM 0 HA MET A 49 -39.533 -4.028 1.287 1.00 0.00 H new ATOM 0 HB2 MET A 49 -39.673 -1.089 0.450 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.034 -1.837 1.262 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.301 -2.271 2.429 1.00 0.00 H new ATOM 0 HG3 MET A 49 -38.997 -0.671 2.594 1.00 0.00 H new ATOM 0 HE1 MET A 49 -39.366 -4.103 5.305 1.00 0.00 H new ATOM 0 HE2 MET A 49 -38.691 -4.168 3.660 1.00 0.00 H new ATOM 0 HE3 MET A 49 -38.030 -3.020 4.848 1.00 0.00 H new ATOM 824 N LYS A 50 -40.513 -3.056 -1.680 1.00 0.00 N ATOM 825 CA LYS A 50 -41.493 -3.378 -2.748 1.00 0.00 C ATOM 826 C LYS A 50 -41.647 -4.887 -2.904 1.00 0.00 C ATOM 827 O LYS A 50 -42.745 -5.389 -3.044 1.00 0.00 O ATOM 828 CB LYS A 50 -40.974 -2.793 -4.070 1.00 0.00 C ATOM 829 CG LYS A 50 -42.054 -2.945 -5.143 1.00 0.00 C ATOM 830 CD LYS A 50 -41.586 -2.252 -6.426 1.00 0.00 C ATOM 831 CE LYS A 50 -42.727 -2.261 -7.444 1.00 0.00 C ATOM 832 NZ LYS A 50 -42.403 -1.375 -8.598 1.00 0.00 N ATOM 0 H LYS A 50 -39.797 -2.375 -1.932 1.00 0.00 H new ATOM 0 HA LYS A 50 -42.462 -2.955 -2.485 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -40.718 -1.741 -3.941 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -40.064 -3.308 -4.377 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -42.248 -4.000 -5.335 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -42.991 -2.506 -4.799 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -41.282 -1.228 -6.211 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -40.714 -2.764 -6.834 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -42.900 -3.278 -7.796 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -43.649 -1.927 -6.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -43.188 -1.392 -9.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -42.260 -0.402 -8.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -41.535 -1.711 -9.061 1.00 0.00 H new ATOM 846 N SER A 51 -40.544 -5.582 -2.878 1.00 0.00 N ATOM 847 CA SER A 51 -40.610 -7.057 -3.023 1.00 0.00 C ATOM 848 C SER A 51 -41.602 -7.655 -2.032 1.00 0.00 C ATOM 849 O SER A 51 -41.868 -7.082 -0.994 1.00 0.00 O ATOM 850 CB SER A 51 -39.217 -7.632 -2.733 1.00 0.00 C ATOM 851 OG SER A 51 -39.328 -9.005 -3.076 1.00 0.00 O ATOM 0 H SER A 51 -39.608 -5.193 -2.763 1.00 0.00 H new ATOM 0 HA SER A 51 -40.935 -7.302 -4.034 1.00 0.00 H new ATOM 0 HB2 SER A 51 -38.450 -7.134 -3.326 1.00 0.00 H new ATOM 0 HB3 SER A 51 -38.944 -7.504 -1.686 1.00 0.00 H new ATOM 0 HG SER A 51 -38.470 -9.452 -2.920 1.00 0.00 H new ATOM 857 N LYS A 52 -42.134 -8.799 -2.370 1.00 0.00 N ATOM 858 CA LYS A 52 -43.110 -9.447 -1.459 1.00 0.00 C ATOM 859 C LYS A 52 -42.424 -9.927 -0.184 1.00 0.00 C ATOM 860 O LYS A 52 -43.017 -10.617 0.621 1.00 0.00 O ATOM 861 CB LYS A 52 -43.711 -10.663 -2.180 1.00 0.00 C ATOM 862 CG LYS A 52 -44.523 -10.180 -3.385 1.00 0.00 C ATOM 863 CD LYS A 52 -45.419 -11.320 -3.876 1.00 0.00 C ATOM 864 CE LYS A 52 -44.547 -12.519 -4.258 1.00 0.00 C ATOM 865 NZ LYS A 52 -44.292 -13.379 -3.068 1.00 0.00 N ATOM 0 H LYS A 52 -41.934 -9.307 -3.232 1.00 0.00 H new ATOM 0 HA LYS A 52 -43.882 -8.725 -1.192 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -42.918 -11.336 -2.506 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -44.348 -11.227 -1.499 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -45.130 -9.318 -3.108 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -43.855 -9.857 -4.183 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -46.126 -11.604 -3.097 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -46.005 -10.993 -4.735 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -45.040 -13.102 -5.036 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -43.601 -12.171 -4.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -43.290 -13.311 -2.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -44.886 -13.060 -2.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -44.523 -14.367 -3.298 1.00 0.00 H new ATOM 879 N ALA A 53 -41.183 -9.551 -0.024 1.00 0.00 N ATOM 880 CA ALA A 53 -40.442 -9.973 1.191 1.00 0.00 C ATOM 881 C ALA A 53 -41.299 -9.802 2.439 1.00 0.00 C ATOM 882 O ALA A 53 -42.073 -10.669 2.789 1.00 0.00 O ATOM 883 CB ALA A 53 -39.193 -9.090 1.326 1.00 0.00 C ATOM 0 H ALA A 53 -40.657 -8.974 -0.680 1.00 0.00 H new ATOM 0 HA ALA A 53 -40.173 -11.025 1.095 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -38.634 -9.384 2.214 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -38.564 -9.212 0.444 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -39.493 -8.046 1.416 1.00 0.00 H new ATOM 889 N HIS A 54 -41.141 -8.683 3.094 1.00 0.00 N ATOM 890 CA HIS A 54 -41.938 -8.438 4.317 1.00 0.00 C ATOM 891 C HIS A 54 -42.232 -6.954 4.492 1.00 0.00 C ATOM 892 O HIS A 54 -41.500 -6.246 5.153 1.00 0.00 O ATOM 893 CB HIS A 54 -41.128 -8.922 5.521 1.00 0.00 C ATOM 894 CG HIS A 54 -39.635 -8.745 5.240 1.00 0.00 C ATOM 895 ND1 HIS A 54 -38.841 -9.687 4.900 1.00 0.00 N ATOM 896 CD2 HIS A 54 -38.834 -7.608 5.322 1.00 0.00 C ATOM 897 CE1 HIS A 54 -37.646 -9.255 4.768 1.00 0.00 C ATOM 898 NE2 HIS A 54 -37.584 -7.973 5.017 1.00 0.00 N ATOM 0 H HIS A 54 -40.497 -7.936 2.833 1.00 0.00 H new ATOM 0 HA HIS A 54 -42.885 -8.971 4.235 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -41.410 -8.360 6.411 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -41.349 -9.970 5.723 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -39.124 -10.656 4.753 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -39.163 -6.613 5.584 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -36.801 -9.866 4.488 1.00 0.00 H new ATOM 906 N SER A 55 -43.302 -6.512 3.895 1.00 0.00 N ATOM 907 CA SER A 55 -43.664 -5.078 4.014 1.00 0.00 C ATOM 908 C SER A 55 -45.160 -4.883 3.806 1.00 0.00 C ATOM 909 O SER A 55 -45.792 -4.121 4.510 1.00 0.00 O ATOM 910 CB SER A 55 -42.907 -4.295 2.933 1.00 0.00 C ATOM 911 OG SER A 55 -43.032 -5.100 1.770 1.00 0.00 O ATOM 0 H SER A 55 -43.937 -7.079 3.333 1.00 0.00 H new ATOM 0 HA SER A 55 -43.399 -4.723 5.010 1.00 0.00 H new ATOM 0 HB2 SER A 55 -43.339 -3.306 2.781 1.00 0.00 H new ATOM 0 HB3 SER A 55 -41.862 -4.148 3.206 1.00 0.00 H new ATOM 0 HG SER A 55 -42.596 -4.653 1.015 1.00 0.00 H new