USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 281 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 Single : A 1 ASP N :NH3+ -123:sc= 0.131 (180deg=0) USER MOD Single : A 4 SER OG : rot -94:sc= 0.918 USER MOD Single : A 5 SER OG : rot -102:sc= 1.04 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN :FLIP amide:sc= -0.665 F(o=-2.7,f=-0.66) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.614 K(o=-0.61,f=-1.6!) USER MOD Single : A 21 GLN : amide:sc= -0.032 X(o=-0.032,f=0) USER MOD Single : A 23 SER OG : rot 80:sc= 0.412 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=-0.0073) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.365 X(o=-0.37,f=-0.14) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -147:sc= -0.12 (180deg=-0.762) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -13.739 -25.445 4.402 1.00 0.00 N ATOM 2 CA ASP A 1 -15.023 -25.284 3.741 1.00 0.00 C ATOM 3 C ASP A 1 -15.011 -23.993 2.919 1.00 0.00 C ATOM 4 O ASP A 1 -14.096 -23.181 3.046 1.00 0.00 O ATOM 5 CB ASP A 1 -16.159 -25.184 4.762 1.00 0.00 C ATOM 6 CG ASP A 1 -16.338 -26.414 5.653 1.00 0.00 C ATOM 7 OD1 ASP A 1 -16.295 -26.320 6.888 1.00 0.00 O ATOM 8 OD2 ASP A 1 -16.531 -27.522 5.021 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.320 -26.357 4.128 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.103 -24.672 4.118 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.874 -25.422 5.433 1.00 0.00 H new ATOM 0 HA ASP A 1 -15.186 -26.153 3.104 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -15.981 -24.317 5.398 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -17.092 -25.002 4.228 1.00 0.00 H new ATOM 14 N ALA A 2 -16.037 -23.844 2.094 1.00 0.00 N ATOM 15 CA ALA A 2 -16.155 -22.666 1.252 1.00 0.00 C ATOM 16 C ALA A 2 -16.307 -21.427 2.135 1.00 0.00 C ATOM 17 O ALA A 2 -16.128 -20.303 1.669 1.00 0.00 O ATOM 18 CB ALA A 2 -17.330 -22.844 0.288 1.00 0.00 C ATOM 0 H ALA A 2 -16.794 -24.520 1.991 1.00 0.00 H new ATOM 0 HA ALA A 2 -15.257 -22.532 0.650 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -17.419 -21.960 -0.344 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -17.159 -23.721 -0.336 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -18.250 -22.978 0.857 1.00 0.00 H new ATOM 24 N ASP A 3 -16.637 -21.674 3.395 1.00 0.00 N ATOM 25 CA ASP A 3 -16.815 -20.591 4.347 1.00 0.00 C ATOM 26 C ASP A 3 -15.519 -19.784 4.445 1.00 0.00 C ATOM 27 O ASP A 3 -15.521 -18.656 4.935 1.00 0.00 O ATOM 28 CB ASP A 3 -17.142 -21.132 5.741 1.00 0.00 C ATOM 29 CG ASP A 3 -17.654 -20.089 6.736 1.00 0.00 C ATOM 30 OD1 ASP A 3 -17.027 -19.835 7.775 1.00 0.00 O ATOM 31 OD2 ASP A 3 -18.762 -19.516 6.405 1.00 0.00 O ATOM 0 H ASP A 3 -16.786 -22.608 3.778 1.00 0.00 H new ATOM 0 HA ASP A 3 -17.639 -19.968 3.999 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -17.892 -21.917 5.643 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -16.246 -21.596 6.153 1.00 0.00 H new ATOM 37 N SER A 4 -14.443 -20.394 3.971 1.00 0.00 N ATOM 38 CA SER A 4 -13.142 -19.747 4.000 1.00 0.00 C ATOM 39 C SER A 4 -13.114 -18.586 3.004 1.00 0.00 C ATOM 40 O SER A 4 -12.152 -17.820 2.963 1.00 0.00 O ATOM 41 CB SER A 4 -12.024 -20.743 3.685 1.00 0.00 C ATOM 42 OG SER A 4 -12.356 -21.590 2.588 1.00 0.00 O ATOM 0 H SER A 4 -14.445 -21.330 3.565 1.00 0.00 H new ATOM 0 HA SER A 4 -12.974 -19.360 5.005 1.00 0.00 H new ATOM 0 HB2 SER A 4 -11.107 -20.199 3.458 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.823 -21.353 4.566 1.00 0.00 H new ATOM 0 HG SER A 4 -12.756 -22.419 2.924 1.00 0.00 H new ATOM 48 N SER A 5 -14.182 -18.491 2.224 1.00 0.00 N ATOM 49 CA SER A 5 -14.291 -17.436 1.231 1.00 0.00 C ATOM 50 C SER A 5 -14.176 -16.068 1.905 1.00 0.00 C ATOM 51 O SER A 5 -13.879 -15.071 1.249 1.00 0.00 O ATOM 52 CB SER A 5 -15.610 -17.539 0.462 1.00 0.00 C ATOM 53 OG SER A 5 -16.677 -17.991 1.289 1.00 0.00 O ATOM 0 H SER A 5 -14.979 -19.127 2.260 1.00 0.00 H new ATOM 0 HA SER A 5 -13.475 -17.552 0.518 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.863 -16.564 0.045 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.487 -18.223 -0.378 1.00 0.00 H new ATOM 0 HG SER A 5 -16.848 -18.940 1.113 1.00 0.00 H new ATOM 59 N ILE A 6 -14.417 -16.064 3.209 1.00 0.00 N ATOM 60 CA ILE A 6 -14.344 -14.834 3.979 1.00 0.00 C ATOM 61 C ILE A 6 -12.911 -14.302 3.948 1.00 0.00 C ATOM 62 O ILE A 6 -12.668 -13.140 4.273 1.00 0.00 O ATOM 63 CB ILE A 6 -14.887 -15.055 5.393 1.00 0.00 C ATOM 64 CG1 ILE A 6 -13.979 -15.994 6.188 1.00 0.00 C ATOM 65 CG2 ILE A 6 -16.333 -15.555 5.353 1.00 0.00 C ATOM 66 CD1 ILE A 6 -14.115 -15.744 7.692 1.00 0.00 C ATOM 0 H ILE A 6 -14.663 -16.893 3.751 1.00 0.00 H new ATOM 0 HA ILE A 6 -14.978 -14.068 3.534 1.00 0.00 H new ATOM 0 HB ILE A 6 -14.892 -14.096 5.911 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -14.234 -17.030 5.963 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -12.943 -15.848 5.884 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -16.695 -15.704 6.370 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -16.959 -14.818 4.850 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -16.377 -16.499 4.811 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.459 -16.425 8.235 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -13.836 -14.715 7.916 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -15.147 -15.915 7.997 1.00 0.00 H new ATOM 78 N GLU A 7 -11.997 -15.177 3.553 1.00 0.00 N ATOM 79 CA GLU A 7 -10.594 -14.809 3.475 1.00 0.00 C ATOM 80 C GLU A 7 -10.363 -13.843 2.312 1.00 0.00 C ATOM 81 O GLU A 7 -9.274 -13.285 2.170 1.00 0.00 O ATOM 82 CB GLU A 7 -9.708 -16.050 3.341 1.00 0.00 C ATOM 83 CG GLU A 7 -9.375 -16.636 4.714 1.00 0.00 C ATOM 84 CD GLU A 7 -10.639 -16.808 5.559 1.00 0.00 C ATOM 85 OE1 GLU A 7 -11.465 -17.685 5.266 1.00 0.00 O ATOM 86 OE2 GLU A 7 -10.747 -15.991 6.551 1.00 0.00 O ATOM 0 H GLU A 7 -12.201 -16.139 3.284 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.319 -14.305 4.401 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.216 -16.800 2.735 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -8.787 -15.789 2.820 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -8.881 -17.600 4.592 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -8.673 -15.982 5.232 1.00 0.00 H new ATOM 94 N LYS A 8 -11.402 -13.672 1.510 1.00 0.00 N ATOM 95 CA LYS A 8 -11.327 -12.783 0.363 1.00 0.00 C ATOM 96 C LYS A 8 -11.004 -11.367 0.843 1.00 0.00 C ATOM 97 O LYS A 8 -10.484 -10.552 0.082 1.00 0.00 O ATOM 98 CB LYS A 8 -12.606 -12.874 -0.472 1.00 0.00 C ATOM 99 CG LYS A 8 -12.424 -13.830 -1.652 1.00 0.00 C ATOM 100 CD LYS A 8 -13.707 -13.930 -2.479 1.00 0.00 C ATOM 101 CE LYS A 8 -13.938 -15.363 -2.961 1.00 0.00 C ATOM 102 NZ LYS A 8 -12.955 -15.723 -4.008 1.00 0.00 N ATOM 0 H LYS A 8 -12.303 -14.135 1.632 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.519 -13.087 -0.303 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -13.430 -13.217 0.154 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.876 -11.884 -0.840 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.606 -13.483 -2.283 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.146 -14.818 -1.285 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -14.557 -13.603 -1.880 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.645 -13.260 -3.336 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -13.853 -16.053 -2.122 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.950 -15.462 -3.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -13.126 -16.699 -4.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.055 -15.075 -4.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -11.993 -15.648 -3.621 1.00 0.00 H new ATOM 115 N GLN A 9 -11.326 -11.116 2.103 1.00 0.00 N ATOM 116 CA GLN A 9 -11.077 -9.811 2.694 1.00 0.00 C ATOM 117 C GLN A 9 -9.587 -9.473 2.625 1.00 0.00 C ATOM 118 O GLN A 9 -9.200 -8.318 2.797 1.00 0.00 O ATOM 119 CB GLN A 9 -11.586 -9.756 4.136 1.00 0.00 C ATOM 120 CG GLN A 9 -10.641 -10.503 5.079 1.00 0.00 C ATOM 121 CD GLN A 9 -9.690 -9.534 5.784 1.00 0.00 C ATOM 122 OE1 GLN A 9 -8.443 -9.571 5.323 1.00 0.00 O flip ATOM 123 NE2 GLN A 9 -10.063 -8.802 6.685 1.00 0.00 N flip ATOM 0 H GLN A 9 -11.757 -11.794 2.732 1.00 0.00 H new ATOM 0 HA GLN A 9 -11.626 -9.063 2.121 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -11.677 -8.717 4.454 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -12.582 -10.195 4.191 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -11.221 -11.053 5.820 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -10.065 -11.238 4.516 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -11.036 -8.824 6.991 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -9.402 -8.167 7.133 1.00 0.00 H new ATOM 132 N VAL A 10 -8.791 -10.501 2.374 1.00 0.00 N ATOM 133 CA VAL A 10 -7.351 -10.328 2.280 1.00 0.00 C ATOM 134 C VAL A 10 -7.009 -9.644 0.954 1.00 0.00 C ATOM 135 O VAL A 10 -5.965 -9.005 0.832 1.00 0.00 O ATOM 136 CB VAL A 10 -6.648 -11.675 2.456 1.00 0.00 C ATOM 137 CG1 VAL A 10 -6.815 -12.547 1.209 1.00 0.00 C ATOM 138 CG2 VAL A 10 -5.170 -11.482 2.796 1.00 0.00 C ATOM 0 H VAL A 10 -9.116 -11.458 2.233 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.992 -9.683 3.082 1.00 0.00 H new ATOM 0 HB VAL A 10 -7.119 -12.192 3.292 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -6.306 -13.499 1.360 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -7.875 -12.727 1.030 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.383 -12.037 0.348 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.694 -12.455 2.916 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.680 -10.935 1.991 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -5.081 -10.918 3.724 1.00 0.00 H new ATOM 148 N ALA A 11 -7.909 -9.800 -0.004 1.00 0.00 N ATOM 149 CA ALA A 11 -7.716 -9.206 -1.317 1.00 0.00 C ATOM 150 C ALA A 11 -7.980 -7.700 -1.234 1.00 0.00 C ATOM 151 O ALA A 11 -7.472 -6.932 -2.048 1.00 0.00 O ATOM 152 CB ALA A 11 -8.626 -9.901 -2.331 1.00 0.00 C ATOM 0 H ALA A 11 -8.775 -10.329 0.102 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.688 -9.344 -1.653 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -8.481 -9.455 -3.315 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -8.380 -10.962 -2.373 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -9.666 -9.781 -2.028 1.00 0.00 H new ATOM 158 N LEU A 12 -8.774 -7.325 -0.241 1.00 0.00 N ATOM 159 CA LEU A 12 -9.111 -5.926 -0.041 1.00 0.00 C ATOM 160 C LEU A 12 -7.910 -5.198 0.566 1.00 0.00 C ATOM 161 O LEU A 12 -7.773 -3.985 0.415 1.00 0.00 O ATOM 162 CB LEU A 12 -10.391 -5.796 0.787 1.00 0.00 C ATOM 163 CG LEU A 12 -11.613 -5.243 0.051 1.00 0.00 C ATOM 164 CD1 LEU A 12 -12.466 -6.375 -0.523 1.00 0.00 C ATOM 165 CD2 LEU A 12 -12.425 -4.316 0.957 1.00 0.00 C ATOM 0 H LEU A 12 -9.193 -7.966 0.433 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.326 -5.446 -0.996 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -10.645 -6.779 1.184 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.184 -5.151 1.641 1.00 0.00 H new ATOM 0 HG LEU A 12 -11.263 -4.645 -0.791 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -13.328 -5.954 -1.041 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -11.871 -6.959 -1.225 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -12.808 -7.019 0.287 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -13.288 -3.937 0.410 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -12.765 -4.869 1.832 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.801 -3.481 1.275 1.00 0.00 H new ATOM 177 N LEU A 13 -7.069 -5.970 1.239 1.00 0.00 N ATOM 178 CA LEU A 13 -5.884 -5.414 1.869 1.00 0.00 C ATOM 179 C LEU A 13 -4.837 -5.108 0.796 1.00 0.00 C ATOM 180 O LEU A 13 -3.967 -4.262 0.996 1.00 0.00 O ATOM 181 CB LEU A 13 -5.379 -6.343 2.975 1.00 0.00 C ATOM 182 CG LEU A 13 -4.164 -5.849 3.764 1.00 0.00 C ATOM 183 CD1 LEU A 13 -4.167 -6.416 5.185 1.00 0.00 C ATOM 184 CD2 LEU A 13 -2.864 -6.162 3.023 1.00 0.00 C ATOM 0 H LEU A 13 -7.185 -6.976 1.362 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.121 -4.471 2.361 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.195 -6.518 3.676 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.130 -7.306 2.528 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.230 -4.764 3.850 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.294 -6.050 5.725 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.072 -6.098 5.702 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.137 -7.505 5.142 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.017 -5.800 3.606 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.775 -7.239 2.884 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.872 -5.670 2.050 1.00 0.00 H new ATOM 196 N LYS A 14 -4.956 -5.813 -0.319 1.00 0.00 N ATOM 197 CA LYS A 14 -4.031 -5.628 -1.424 1.00 0.00 C ATOM 198 C LYS A 14 -4.360 -4.319 -2.146 1.00 0.00 C ATOM 199 O LYS A 14 -3.498 -3.732 -2.797 1.00 0.00 O ATOM 200 CB LYS A 14 -4.037 -6.854 -2.339 1.00 0.00 C ATOM 201 CG LYS A 14 -3.285 -8.021 -1.698 1.00 0.00 C ATOM 202 CD LYS A 14 -1.779 -7.751 -1.663 1.00 0.00 C ATOM 203 CE LYS A 14 -1.052 -8.557 -2.742 1.00 0.00 C ATOM 204 NZ LYS A 14 -0.357 -9.717 -2.142 1.00 0.00 N ATOM 0 H LYS A 14 -5.679 -6.514 -0.481 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.009 -5.540 -1.055 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.065 -7.150 -2.549 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.577 -6.601 -3.294 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.653 -8.182 -0.685 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.481 -8.936 -2.258 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.593 -6.687 -1.811 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.382 -8.010 -0.681 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.766 -8.901 -3.491 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.332 -7.921 -3.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.131 -10.253 -2.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.338 -9.382 -1.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.051 -10.332 -1.671 1.00 0.00 H new ATOM 217 N ALA A 15 -5.609 -3.901 -2.004 1.00 0.00 N ATOM 218 CA ALA A 15 -6.064 -2.674 -2.635 1.00 0.00 C ATOM 219 C ALA A 15 -5.513 -1.474 -1.861 1.00 0.00 C ATOM 220 O ALA A 15 -5.372 -0.385 -2.415 1.00 0.00 O ATOM 221 CB ALA A 15 -7.593 -2.670 -2.704 1.00 0.00 C ATOM 0 H ALA A 15 -6.320 -4.390 -1.461 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.692 -2.608 -3.657 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.933 -1.749 -3.177 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -7.933 -3.525 -3.288 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -8.003 -2.733 -1.696 1.00 0.00 H new ATOM 227 N LEU A 16 -5.215 -1.715 -0.593 1.00 0.00 N ATOM 228 CA LEU A 16 -4.681 -0.669 0.263 1.00 0.00 C ATOM 229 C LEU A 16 -3.215 -0.420 -0.096 1.00 0.00 C ATOM 230 O LEU A 16 -2.694 0.673 0.126 1.00 0.00 O ATOM 231 CB LEU A 16 -4.903 -1.015 1.735 1.00 0.00 C ATOM 232 CG LEU A 16 -6.203 -0.500 2.358 1.00 0.00 C ATOM 233 CD1 LEU A 16 -7.362 -1.460 2.081 1.00 0.00 C ATOM 234 CD2 LEU A 16 -6.026 -0.231 3.854 1.00 0.00 C ATOM 0 H LEU A 16 -5.333 -2.620 -0.137 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.214 0.267 0.096 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.878 -2.100 1.840 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.066 -0.619 2.311 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.453 0.451 1.888 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.273 -1.070 2.535 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.505 -1.557 1.005 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.134 -2.437 2.506 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.964 0.134 4.272 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.739 -1.154 4.358 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.248 0.519 3.999 1.00 0.00 H new ATOM 246 N TYR A 17 -2.590 -1.451 -0.646 1.00 0.00 N ATOM 247 CA TYR A 17 -1.194 -1.358 -1.039 1.00 0.00 C ATOM 248 C TYR A 17 -1.038 -0.542 -2.323 1.00 0.00 C ATOM 249 O TYR A 17 0.038 -0.015 -2.600 1.00 0.00 O ATOM 250 CB TYR A 17 -0.734 -2.793 -1.302 1.00 0.00 C ATOM 251 CG TYR A 17 0.318 -2.916 -2.406 1.00 0.00 C ATOM 252 CD1 TYR A 17 1.641 -2.633 -2.133 1.00 0.00 C ATOM 253 CD2 TYR A 17 -0.056 -3.312 -3.675 1.00 0.00 C ATOM 254 CE1 TYR A 17 2.631 -2.748 -3.173 1.00 0.00 C ATOM 255 CE2 TYR A 17 0.934 -3.428 -4.713 1.00 0.00 C ATOM 256 CZ TYR A 17 2.229 -3.141 -4.410 1.00 0.00 C ATOM 257 OH TYR A 17 3.164 -3.250 -5.393 1.00 0.00 O ATOM 0 H TYR A 17 -3.025 -2.355 -0.829 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.609 -0.867 -0.262 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.328 -3.209 -0.380 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -1.600 -3.398 -1.570 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.934 -2.325 -1.140 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.091 -3.535 -3.888 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.669 -2.527 -2.974 1.00 0.00 H new ATOM 0 HE2 TYR A 17 0.655 -3.736 -5.710 1.00 0.00 H new ATOM 0 HH TYR A 17 2.733 -3.541 -6.224 1.00 0.00 H new ATOM 267 N GLY A 18 -2.129 -0.462 -3.071 1.00 0.00 N ATOM 268 CA GLY A 18 -2.126 0.282 -4.319 1.00 0.00 C ATOM 269 C GLY A 18 -1.807 1.759 -4.077 1.00 0.00 C ATOM 270 O GLY A 18 -1.455 2.482 -5.007 1.00 0.00 O ATOM 0 H GLY A 18 -3.020 -0.900 -2.837 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.390 -0.146 -5.000 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.098 0.191 -4.803 1.00 0.00 H new ATOM 274 N HIS A 19 -1.941 2.162 -2.822 1.00 0.00 N ATOM 275 CA HIS A 19 -1.671 3.539 -2.446 1.00 0.00 C ATOM 276 C HIS A 19 -0.170 3.723 -2.212 1.00 0.00 C ATOM 277 O HIS A 19 0.324 4.848 -2.181 1.00 0.00 O ATOM 278 CB HIS A 19 -2.513 3.947 -1.235 1.00 0.00 C ATOM 279 CG HIS A 19 -1.865 4.994 -0.361 1.00 0.00 C ATOM 280 ND1 HIS A 19 -1.529 6.254 -0.825 1.00 0.00 N ATOM 281 CD2 HIS A 19 -1.497 4.956 0.952 1.00 0.00 C ATOM 282 CE1 HIS A 19 -0.983 6.934 0.173 1.00 0.00 C ATOM 283 NE2 HIS A 19 -0.964 6.128 1.272 1.00 0.00 N ATOM 0 H HIS A 19 -2.233 1.559 -2.053 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.961 4.204 -3.259 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.474 4.324 -1.584 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -2.718 3.062 -0.633 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.619 4.115 1.618 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -0.617 7.949 0.124 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.600 6.384 2.190 1.00 0.00 H new ATOM 291 N GLY A 20 0.514 2.598 -2.055 1.00 0.00 N ATOM 292 CA GLY A 20 1.949 2.621 -1.825 1.00 0.00 C ATOM 293 C GLY A 20 2.715 2.660 -3.149 1.00 0.00 C ATOM 294 O GLY A 20 3.943 2.725 -3.158 1.00 0.00 O ATOM 0 H GLY A 20 0.101 1.666 -2.083 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.211 3.491 -1.223 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.244 1.740 -1.256 1.00 0.00 H new ATOM 298 N GLN A 21 1.958 2.617 -4.236 1.00 0.00 N ATOM 299 CA GLN A 21 2.550 2.647 -5.562 1.00 0.00 C ATOM 300 C GLN A 21 3.258 3.982 -5.798 1.00 0.00 C ATOM 301 O GLN A 21 3.990 4.137 -6.775 1.00 0.00 O ATOM 302 CB GLN A 21 1.496 2.388 -6.640 1.00 0.00 C ATOM 303 CG GLN A 21 1.638 0.978 -7.219 1.00 0.00 C ATOM 304 CD GLN A 21 2.138 1.026 -8.664 1.00 0.00 C ATOM 305 OE1 GLN A 21 3.231 0.590 -8.984 1.00 0.00 O ATOM 306 NE2 GLN A 21 1.280 1.580 -9.515 1.00 0.00 N ATOM 0 H GLN A 21 0.940 2.562 -4.225 1.00 0.00 H new ATOM 0 HA GLN A 21 3.290 1.849 -5.625 1.00 0.00 H new ATOM 0 HB2 GLN A 21 0.499 2.512 -6.216 1.00 0.00 H new ATOM 0 HB3 GLN A 21 1.598 3.124 -7.437 1.00 0.00 H new ATOM 0 HG2 GLN A 21 2.332 0.399 -6.609 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.676 0.467 -7.180 1.00 0.00 H new ATOM 0 HE21 GLN A 21 0.380 1.925 -9.180 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.521 1.660 -10.503 1.00 0.00 H new ATOM 315 N ILE A 22 3.017 4.913 -4.887 1.00 0.00 N ATOM 316 CA ILE A 22 3.622 6.230 -4.984 1.00 0.00 C ATOM 317 C ILE A 22 5.139 6.102 -4.834 1.00 0.00 C ATOM 318 O ILE A 22 5.875 7.052 -5.096 1.00 0.00 O ATOM 319 CB ILE A 22 2.984 7.188 -3.975 1.00 0.00 C ATOM 320 CG1 ILE A 22 3.632 7.045 -2.597 1.00 0.00 C ATOM 321 CG2 ILE A 22 1.467 6.995 -3.919 1.00 0.00 C ATOM 322 CD1 ILE A 22 3.483 5.618 -2.067 1.00 0.00 C ATOM 0 H ILE A 22 2.411 4.781 -4.078 1.00 0.00 H new ATOM 0 HA ILE A 22 3.433 6.664 -5.966 1.00 0.00 H new ATOM 0 HB ILE A 22 3.166 8.209 -4.311 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.689 7.305 -2.659 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.172 7.746 -1.900 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.039 7.688 -3.195 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.039 7.188 -4.903 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.241 5.971 -3.620 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.952 5.543 -1.086 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.425 5.370 -1.983 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.965 4.923 -2.754 1.00 0.00 H new ATOM 334 N SER A 23 5.562 4.918 -4.413 1.00 0.00 N ATOM 335 CA SER A 23 6.978 4.653 -4.226 1.00 0.00 C ATOM 336 C SER A 23 7.612 4.232 -5.554 1.00 0.00 C ATOM 337 O SER A 23 8.828 4.072 -5.642 1.00 0.00 O ATOM 338 CB SER A 23 7.201 3.573 -3.165 1.00 0.00 C ATOM 339 OG SER A 23 6.443 3.821 -1.984 1.00 0.00 O ATOM 0 H SER A 23 4.949 4.132 -4.196 1.00 0.00 H new ATOM 0 HA SER A 23 7.454 5.570 -3.878 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.927 2.601 -3.574 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.260 3.526 -2.913 1.00 0.00 H new ATOM 0 HG SER A 23 5.518 3.529 -2.122 1.00 0.00 H new ATOM 345 N HIS A 24 6.758 4.064 -6.553 1.00 0.00 N ATOM 346 CA HIS A 24 7.219 3.664 -7.872 1.00 0.00 C ATOM 347 C HIS A 24 7.654 4.901 -8.660 1.00 0.00 C ATOM 348 O HIS A 24 8.308 4.783 -9.695 1.00 0.00 O ATOM 349 CB HIS A 24 6.149 2.845 -8.596 1.00 0.00 C ATOM 350 CG HIS A 24 6.704 1.737 -9.460 1.00 0.00 C ATOM 351 ND1 HIS A 24 6.607 0.400 -9.117 1.00 0.00 N ATOM 352 CD2 HIS A 24 7.360 1.782 -10.654 1.00 0.00 C ATOM 353 CE1 HIS A 24 7.183 -0.319 -10.069 1.00 0.00 C ATOM 354 NE2 HIS A 24 7.650 0.540 -11.021 1.00 0.00 N ATOM 0 H HIS A 24 5.750 4.197 -6.476 1.00 0.00 H new ATOM 0 HA HIS A 24 8.088 3.013 -7.776 1.00 0.00 H new ATOM 0 HB2 HIS A 24 5.475 2.412 -7.857 1.00 0.00 H new ATOM 0 HB3 HIS A 24 5.553 3.513 -9.218 1.00 0.00 H new ATOM 0 HD2 HIS A 24 7.603 2.677 -11.208 1.00 0.00 H new ATOM 0 HE1 HIS A 24 7.268 -1.395 -10.088 1.00 0.00 H new ATOM 0 HE2 HIS A 24 8.141 0.272 -11.874 1.00 0.00 H new ATOM 362 N LYS A 25 7.274 6.059 -8.140 1.00 0.00 N ATOM 363 CA LYS A 25 7.616 7.316 -8.782 1.00 0.00 C ATOM 364 C LYS A 25 9.016 7.747 -8.336 1.00 0.00 C ATOM 365 O LYS A 25 9.684 8.509 -9.032 1.00 0.00 O ATOM 366 CB LYS A 25 6.536 8.365 -8.516 1.00 0.00 C ATOM 367 CG LYS A 25 5.830 8.766 -9.813 1.00 0.00 C ATOM 368 CD LYS A 25 4.856 7.677 -10.267 1.00 0.00 C ATOM 369 CE LYS A 25 5.080 7.322 -11.739 1.00 0.00 C ATOM 370 NZ LYS A 25 3.867 6.694 -12.309 1.00 0.00 N ATOM 0 H LYS A 25 6.732 6.153 -7.281 1.00 0.00 H new ATOM 0 HA LYS A 25 7.649 7.194 -9.865 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.807 7.970 -7.808 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.984 9.245 -8.055 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.291 9.702 -9.663 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.570 8.946 -10.593 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.986 6.787 -9.651 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.831 8.018 -10.123 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.331 8.221 -12.302 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.927 6.642 -11.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.035 6.459 -13.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.645 5.826 -11.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.068 7.356 -12.238 1.00 0.00 H new ATOM 383 N ARG A 26 9.415 7.240 -7.179 1.00 0.00 N ATOM 384 CA ARG A 26 10.722 7.564 -6.632 1.00 0.00 C ATOM 385 C ARG A 26 11.786 6.633 -7.216 1.00 0.00 C ATOM 386 O ARG A 26 12.980 6.912 -7.120 1.00 0.00 O ATOM 387 CB ARG A 26 10.727 7.439 -5.107 1.00 0.00 C ATOM 388 CG ARG A 26 10.322 6.030 -4.671 1.00 0.00 C ATOM 389 CD ARG A 26 10.952 5.672 -3.322 1.00 0.00 C ATOM 390 NE ARG A 26 11.435 4.273 -3.345 1.00 0.00 N ATOM 391 CZ ARG A 26 12.163 3.708 -2.359 1.00 0.00 C ATOM 392 NH1 ARG A 26 12.499 4.420 -1.261 1.00 0.00 N ATOM 393 NH2 ARG A 26 12.543 2.450 -2.483 1.00 0.00 N ATOM 0 H ARG A 26 8.857 6.608 -6.605 1.00 0.00 H new ATOM 0 HA ARG A 26 10.948 8.596 -6.901 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.720 7.671 -4.723 1.00 0.00 H new ATOM 0 HB3 ARG A 26 10.041 8.168 -4.677 1.00 0.00 H new ATOM 0 HG2 ARG A 26 9.236 5.966 -4.598 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.634 5.308 -5.426 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.780 6.348 -3.107 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.220 5.800 -2.524 1.00 0.00 H new ATOM 0 HE ARG A 26 11.203 3.700 -4.157 1.00 0.00 H new ATOM 0 HH11 ARG A 26 12.202 5.392 -1.173 1.00 0.00 H new ATOM 0 HH12 ARG A 26 13.049 3.986 -0.520 1.00 0.00 H new ATOM 0 HH21 ARG A 26 12.286 1.919 -3.315 1.00 0.00 H new ATOM 0 HH22 ARG A 26 13.094 2.009 -1.747 1.00 0.00 H new ATOM 406 N HIS A 27 11.315 5.546 -7.809 1.00 0.00 N ATOM 407 CA HIS A 27 12.212 4.572 -8.408 1.00 0.00 C ATOM 408 C HIS A 27 12.991 5.227 -9.551 1.00 0.00 C ATOM 409 O HIS A 27 14.049 4.740 -9.945 1.00 0.00 O ATOM 410 CB HIS A 27 11.442 3.326 -8.853 1.00 0.00 C ATOM 411 CG HIS A 27 12.245 2.050 -8.777 1.00 0.00 C ATOM 412 ND1 HIS A 27 11.929 0.921 -9.513 1.00 0.00 N ATOM 413 CD2 HIS A 27 13.355 1.736 -8.048 1.00 0.00 C ATOM 414 CE1 HIS A 27 12.814 -0.024 -9.229 1.00 0.00 C ATOM 415 NE2 HIS A 27 13.696 0.483 -8.322 1.00 0.00 N ATOM 0 H HIS A 27 10.324 5.318 -7.888 1.00 0.00 H new ATOM 0 HA HIS A 27 12.937 4.235 -7.667 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.552 3.221 -8.233 1.00 0.00 H new ATOM 0 HB3 HIS A 27 11.101 3.469 -9.879 1.00 0.00 H new ATOM 0 HD2 HIS A 27 13.869 2.395 -7.364 1.00 0.00 H new ATOM 0 HE1 HIS A 27 12.833 -1.021 -9.644 1.00 0.00 H new ATOM 0 HE2 HIS A 27 14.488 -0.018 -7.920 1.00 0.00 H new ATOM 423 N LYS A 28 12.437 6.323 -10.050 1.00 0.00 N ATOM 424 CA LYS A 28 13.066 7.049 -11.139 1.00 0.00 C ATOM 425 C LYS A 28 14.390 7.644 -10.652 1.00 0.00 C ATOM 426 O LYS A 28 15.294 7.891 -11.450 1.00 0.00 O ATOM 427 CB LYS A 28 12.103 8.087 -11.719 1.00 0.00 C ATOM 428 CG LYS A 28 11.341 7.518 -12.918 1.00 0.00 C ATOM 429 CD LYS A 28 10.742 8.639 -13.770 1.00 0.00 C ATOM 430 CE LYS A 28 9.215 8.551 -13.796 1.00 0.00 C ATOM 431 NZ LYS A 28 8.660 9.477 -14.809 1.00 0.00 N ATOM 0 H LYS A 28 11.560 6.725 -9.720 1.00 0.00 H new ATOM 0 HA LYS A 28 13.302 6.373 -11.961 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.397 8.402 -10.951 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.659 8.974 -12.024 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.013 6.913 -13.527 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.547 6.858 -12.569 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.047 9.606 -13.371 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.131 8.576 -14.786 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.907 7.530 -14.021 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.814 8.796 -12.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.623 9.405 -14.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.938 10.452 -14.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.029 9.225 -15.748 1.00 0.00 H new ATOM 444 N THR A 29 14.461 7.856 -9.347 1.00 0.00 N ATOM 445 CA THR A 29 15.658 8.418 -8.745 1.00 0.00 C ATOM 446 C THR A 29 16.766 7.363 -8.677 1.00 0.00 C ATOM 447 O THR A 29 17.948 7.701 -8.652 1.00 0.00 O ATOM 448 CB THR A 29 15.278 8.987 -7.377 1.00 0.00 C ATOM 449 OG1 THR A 29 14.521 10.155 -7.685 1.00 0.00 O ATOM 450 CG2 THR A 29 16.488 9.520 -6.606 1.00 0.00 C ATOM 0 H THR A 29 13.709 7.649 -8.689 1.00 0.00 H new ATOM 0 HA THR A 29 16.061 9.230 -9.350 1.00 0.00 H new ATOM 0 HB THR A 29 14.785 8.214 -6.788 1.00 0.00 H new ATOM 0 HG1 THR A 29 14.232 10.586 -6.854 1.00 0.00 H new ATOM 0 HG21 THR A 29 16.162 9.912 -5.643 1.00 0.00 H new ATOM 0 HG22 THR A 29 17.202 8.712 -6.446 1.00 0.00 H new ATOM 0 HG23 THR A 29 16.963 10.316 -7.179 1.00 0.00 H new ATOM 458 N ASP A 30 16.343 6.108 -8.649 1.00 0.00 N ATOM 459 CA ASP A 30 17.283 5.002 -8.585 1.00 0.00 C ATOM 460 C ASP A 30 17.937 4.814 -9.956 1.00 0.00 C ATOM 461 O ASP A 30 19.010 4.223 -10.059 1.00 0.00 O ATOM 462 CB ASP A 30 16.575 3.697 -8.216 1.00 0.00 C ATOM 463 CG ASP A 30 17.450 2.668 -7.498 1.00 0.00 C ATOM 464 OD1 ASP A 30 17.451 2.581 -6.261 1.00 0.00 O ATOM 465 OD2 ASP A 30 18.163 1.923 -8.273 1.00 0.00 O ATOM 0 H ASP A 30 15.361 5.832 -8.669 1.00 0.00 H new ATOM 0 HA ASP A 30 18.027 5.236 -7.823 1.00 0.00 H new ATOM 0 HB2 ASP A 30 15.721 3.932 -7.581 1.00 0.00 H new ATOM 0 HB3 ASP A 30 16.181 3.245 -9.126 1.00 0.00 H new ATOM 471 N SER A 31 17.261 5.328 -10.973 1.00 0.00 N ATOM 472 CA SER A 31 17.763 5.223 -12.333 1.00 0.00 C ATOM 473 C SER A 31 19.180 5.797 -12.413 1.00 0.00 C ATOM 474 O SER A 31 19.919 5.503 -13.352 1.00 0.00 O ATOM 475 CB SER A 31 16.840 5.947 -13.317 1.00 0.00 C ATOM 476 OG SER A 31 16.943 5.413 -14.634 1.00 0.00 O ATOM 0 H SER A 31 16.371 5.818 -10.883 1.00 0.00 H new ATOM 0 HA SER A 31 17.789 4.169 -12.609 1.00 0.00 H new ATOM 0 HB2 SER A 31 15.809 5.868 -12.973 1.00 0.00 H new ATOM 0 HB3 SER A 31 17.089 7.008 -13.335 1.00 0.00 H new ATOM 0 HG SER A 31 16.338 5.900 -15.232 1.00 0.00 H new ATOM 482 N PHE A 32 19.514 6.604 -11.418 1.00 0.00 N ATOM 483 CA PHE A 32 20.829 7.221 -11.364 1.00 0.00 C ATOM 484 C PHE A 32 21.918 6.171 -11.133 1.00 0.00 C ATOM 485 O PHE A 32 23.106 6.467 -11.255 1.00 0.00 O ATOM 486 CB PHE A 32 20.818 8.196 -10.185 1.00 0.00 C ATOM 487 CG PHE A 32 20.556 9.649 -10.582 1.00 0.00 C ATOM 488 CD1 PHE A 32 19.288 10.066 -10.839 1.00 0.00 C ATOM 489 CD2 PHE A 32 21.592 10.526 -10.675 1.00 0.00 C ATOM 490 CE1 PHE A 32 19.044 11.416 -11.208 1.00 0.00 C ATOM 491 CE2 PHE A 32 21.349 11.876 -11.044 1.00 0.00 C ATOM 492 CZ PHE A 32 20.080 12.293 -11.302 1.00 0.00 C ATOM 0 H PHE A 32 18.897 6.845 -10.642 1.00 0.00 H new ATOM 0 HA PHE A 32 21.042 7.725 -12.306 1.00 0.00 H new ATOM 0 HB2 PHE A 32 20.055 7.881 -9.474 1.00 0.00 H new ATOM 0 HB3 PHE A 32 21.777 8.138 -9.670 1.00 0.00 H new ATOM 0 HD1 PHE A 32 18.465 9.370 -10.763 1.00 0.00 H new ATOM 0 HD2 PHE A 32 22.599 10.196 -10.468 1.00 0.00 H new ATOM 0 HE1 PHE A 32 18.036 11.746 -11.414 1.00 0.00 H new ATOM 0 HE2 PHE A 32 22.172 12.571 -11.120 1.00 0.00 H new ATOM 0 HZ PHE A 32 19.895 13.320 -11.581 1.00 0.00 H new ATOM 502 N VAL A 33 21.475 4.967 -10.804 1.00 0.00 N ATOM 503 CA VAL A 33 22.397 3.873 -10.555 1.00 0.00 C ATOM 504 C VAL A 33 23.269 3.654 -11.793 1.00 0.00 C ATOM 505 O VAL A 33 24.360 3.094 -11.698 1.00 0.00 O ATOM 506 CB VAL A 33 21.622 2.619 -10.142 1.00 0.00 C ATOM 507 CG1 VAL A 33 20.778 2.088 -11.302 1.00 0.00 C ATOM 508 CG2 VAL A 33 22.568 1.540 -9.612 1.00 0.00 C ATOM 0 H VAL A 33 20.489 4.725 -10.704 1.00 0.00 H new ATOM 0 HA VAL A 33 23.063 4.116 -9.727 1.00 0.00 H new ATOM 0 HB VAL A 33 20.944 2.895 -9.335 1.00 0.00 H new ATOM 0 HG11 VAL A 33 20.238 1.197 -10.981 1.00 0.00 H new ATOM 0 HG12 VAL A 33 20.065 2.852 -11.613 1.00 0.00 H new ATOM 0 HG13 VAL A 33 21.428 1.836 -12.140 1.00 0.00 H new ATOM 0 HG21 VAL A 33 21.992 0.660 -9.326 1.00 0.00 H new ATOM 0 HG22 VAL A 33 23.283 1.269 -10.389 1.00 0.00 H new ATOM 0 HG23 VAL A 33 23.104 1.921 -8.743 1.00 0.00 H new ATOM 518 N GLY A 34 22.755 4.107 -12.927 1.00 0.00 N ATOM 519 CA GLY A 34 23.473 3.970 -14.183 1.00 0.00 C ATOM 520 C GLY A 34 24.639 4.958 -14.260 1.00 0.00 C ATOM 521 O GLY A 34 25.533 4.806 -15.091 1.00 0.00 O ATOM 0 H GLY A 34 21.849 4.570 -13.002 1.00 0.00 H new ATOM 0 HA2 GLY A 34 23.848 2.951 -14.282 1.00 0.00 H new ATOM 0 HA3 GLY A 34 22.791 4.141 -15.016 1.00 0.00 H new ATOM 525 N LEU A 35 24.591 5.949 -13.381 1.00 0.00 N ATOM 526 CA LEU A 35 25.633 6.962 -13.339 1.00 0.00 C ATOM 527 C LEU A 35 26.900 6.360 -12.728 1.00 0.00 C ATOM 528 O LEU A 35 27.999 6.868 -12.945 1.00 0.00 O ATOM 529 CB LEU A 35 25.133 8.212 -12.611 1.00 0.00 C ATOM 530 CG LEU A 35 25.840 9.521 -12.967 1.00 0.00 C ATOM 531 CD1 LEU A 35 27.333 9.445 -12.644 1.00 0.00 C ATOM 532 CD2 LEU A 35 25.588 9.900 -14.428 1.00 0.00 C ATOM 0 H LEU A 35 23.848 6.072 -12.693 1.00 0.00 H new ATOM 0 HA LEU A 35 25.890 7.288 -14.347 1.00 0.00 H new ATOM 0 HB2 LEU A 35 24.069 8.328 -12.818 1.00 0.00 H new ATOM 0 HB3 LEU A 35 25.233 8.048 -11.538 1.00 0.00 H new ATOM 0 HG LEU A 35 25.418 10.315 -12.350 1.00 0.00 H new ATOM 0 HD11 LEU A 35 27.811 10.389 -12.907 1.00 0.00 H new ATOM 0 HD12 LEU A 35 27.466 9.256 -11.579 1.00 0.00 H new ATOM 0 HD13 LEU A 35 27.788 8.636 -13.216 1.00 0.00 H new ATOM 0 HD21 LEU A 35 26.102 10.834 -14.655 1.00 0.00 H new ATOM 0 HD22 LEU A 35 25.965 9.111 -15.079 1.00 0.00 H new ATOM 0 HD23 LEU A 35 24.518 10.025 -14.592 1.00 0.00 H new ATOM 544 N MET A 36 26.704 5.285 -11.978 1.00 0.00 N ATOM 545 CA MET A 36 27.818 4.609 -11.335 1.00 0.00 C ATOM 546 C MET A 36 28.671 3.860 -12.362 1.00 0.00 C ATOM 547 O MET A 36 28.511 4.052 -13.565 1.00 0.00 O ATOM 548 CB MET A 36 27.283 3.620 -10.297 1.00 0.00 C ATOM 549 CG MET A 36 28.070 3.722 -8.988 1.00 0.00 C ATOM 550 SD MET A 36 29.048 2.249 -8.746 1.00 0.00 S ATOM 551 CE MET A 36 27.747 1.042 -8.548 1.00 0.00 C ATOM 0 H MET A 36 25.791 4.866 -11.801 1.00 0.00 H new ATOM 0 HA MET A 36 28.443 5.358 -10.849 1.00 0.00 H new ATOM 0 HB2 MET A 36 26.228 3.820 -10.108 1.00 0.00 H new ATOM 0 HB3 MET A 36 27.350 2.605 -10.688 1.00 0.00 H new ATOM 0 HG2 MET A 36 28.718 4.598 -9.011 1.00 0.00 H new ATOM 0 HG3 MET A 36 27.384 3.854 -8.151 1.00 0.00 H new ATOM 0 HE1 MET A 36 28.072 0.267 -7.854 1.00 0.00 H new ATOM 0 HE2 MET A 36 26.855 1.530 -8.156 1.00 0.00 H new ATOM 0 HE3 MET A 36 27.519 0.591 -9.514 1.00 0.00 H new TER 561 MET A 36