USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 251 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 1 ASP N :NH3+ -164:sc= -0.377 (180deg=-0.182) USER MOD Set 1.2: A 5 GLN : amide:sc= -0.301 K(o=-0.68,f=-1.2) USER MOD Single : A 6 SER OG : rot -60:sc= 1.29 USER MOD Single : A 9 GLN :FLIP amide:sc=-0.00728 F(o=-0.7,f=-0.0073) USER MOD Single : A 11 ASN : amide:sc= -1.4! C(o=-1.4!,f=-8.4!) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HE2:sc= -1.91 K(o=-1.9,f=-5.6!) USER MOD Single : A 17 ASN : amide:sc= -0.0584 K(o=-0.058,f=-1.6!) USER MOD Single : A 20 SER OG : rot 180:sc= 0.0906 USER MOD Single : A 24 LYS NZ :NH3+ 144:sc= -0.0225 (180deg=-1.29!) USER MOD Single : A 30 MET CE :methyl -161:sc= 0 (180deg=-0.0335) USER MOD Single : A 33 ASN : amide:sc= -0.317 K(o=-0.32,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.836 -11.077 -2.673 1.00 0.49 N ATOM 2 CA ASP A 1 -0.371 -11.034 -4.064 1.00 0.50 C ATOM 3 C ASP A 1 0.275 -9.684 -4.321 1.00 0.45 C ATOM 4 O ASP A 1 0.536 -9.016 -3.323 1.00 0.48 O ATOM 5 CB ASP A 1 -1.511 -11.343 -5.025 1.00 0.64 C ATOM 6 CG ASP A 1 -0.923 -12.046 -6.222 1.00 1.57 C ATOM 7 OD1 ASP A 1 -0.603 -13.240 -6.063 1.00 2.52 O ATOM 8 OD2 ASP A 1 -0.716 -11.328 -7.215 1.00 2.77 O ATOM 0 H1 ASP A 1 -1.029 -12.062 -2.402 1.00 0.49 H new ATOM 0 H2 ASP A 1 -0.103 -10.683 -2.049 1.00 0.49 H new ATOM 0 H3 ASP A 1 -1.707 -10.516 -2.581 1.00 0.49 H new ATOM 0 HA ASP A 1 0.380 -11.805 -4.237 1.00 0.50 H new ATOM 0 HB2 ASP A 1 -2.259 -11.971 -4.542 1.00 0.64 H new ATOM 0 HB3 ASP A 1 -2.014 -10.425 -5.329 1.00 0.64 H new ATOM 13 N LEU A 2 0.520 -9.273 -5.574 1.00 0.48 N ATOM 14 CA LEU A 2 1.300 -8.052 -5.830 1.00 0.41 C ATOM 15 C LEU A 2 0.755 -6.875 -5.014 1.00 0.35 C ATOM 16 O LEU A 2 1.512 -6.094 -4.438 1.00 0.42 O ATOM 17 CB LEU A 2 1.386 -7.658 -7.318 1.00 0.36 C ATOM 18 CG LEU A 2 1.820 -8.783 -8.268 1.00 0.61 C ATOM 19 CD1 LEU A 2 0.594 -9.339 -8.995 1.00 2.34 C ATOM 20 CD2 LEU A 2 2.810 -8.285 -9.328 1.00 1.89 C ATOM 0 H LEU A 2 0.197 -9.757 -6.412 1.00 0.48 H new ATOM 0 HA LEU A 2 2.316 -8.289 -5.513 1.00 0.41 H new ATOM 0 HB2 LEU A 2 0.411 -7.291 -7.637 1.00 0.36 H new ATOM 0 HB3 LEU A 2 2.087 -6.829 -7.418 1.00 0.36 H new ATOM 0 HG LEU A 2 2.304 -9.550 -7.663 1.00 0.61 H new ATOM 0 HD11 LEU A 2 0.902 -10.138 -9.670 1.00 2.34 H new ATOM 0 HD12 LEU A 2 -0.114 -9.733 -8.266 1.00 2.34 H new ATOM 0 HD13 LEU A 2 0.119 -8.543 -9.568 1.00 2.34 H new ATOM 0 HD21 LEU A 2 3.092 -9.112 -9.980 1.00 1.89 H new ATOM 0 HD22 LEU A 2 2.343 -7.499 -9.921 1.00 1.89 H new ATOM 0 HD23 LEU A 2 3.700 -7.890 -8.838 1.00 1.89 H new ATOM 32 N CYS A 3 -0.574 -6.779 -4.953 1.00 0.33 N ATOM 33 CA CYS A 3 -1.266 -5.796 -4.135 1.00 0.31 C ATOM 34 C CYS A 3 -0.821 -5.868 -2.675 1.00 0.31 C ATOM 35 O CYS A 3 -0.130 -4.974 -2.207 1.00 0.35 O ATOM 36 CB CYS A 3 -2.780 -5.957 -4.255 1.00 0.34 C ATOM 37 SG CYS A 3 -3.715 -4.854 -3.161 1.00 0.37 S ATOM 0 H CYS A 3 -1.201 -7.389 -5.477 1.00 0.33 H new ATOM 0 HA CYS A 3 -0.999 -4.808 -4.510 1.00 0.31 H new ATOM 0 HB2 CYS A 3 -3.077 -5.769 -5.287 1.00 0.34 H new ATOM 0 HB3 CYS A 3 -3.046 -6.990 -4.030 1.00 0.34 H new ATOM 42 N GLU A 4 -1.185 -6.934 -1.959 1.00 0.31 N ATOM 43 CA GLU A 4 -0.770 -7.130 -0.565 1.00 0.30 C ATOM 44 C GLU A 4 0.728 -6.842 -0.404 1.00 0.29 C ATOM 45 O GLU A 4 1.131 -6.001 0.399 1.00 0.34 O ATOM 46 CB GLU A 4 -1.127 -8.552 -0.105 1.00 0.36 C ATOM 47 CG GLU A 4 -0.596 -8.943 1.285 1.00 0.43 C ATOM 48 CD GLU A 4 -1.238 -8.150 2.418 1.00 2.63 C ATOM 49 OE1 GLU A 4 -0.929 -6.944 2.514 1.00 4.52 O ATOM 50 OE2 GLU A 4 -2.018 -8.775 3.167 1.00 3.05 O ATOM 0 H GLU A 4 -1.773 -7.683 -2.325 1.00 0.31 H new ATOM 0 HA GLU A 4 -1.308 -6.426 0.070 1.00 0.30 H new ATOM 0 HB2 GLU A 4 -2.212 -8.655 -0.104 1.00 0.36 H new ATOM 0 HB3 GLU A 4 -0.740 -9.261 -0.837 1.00 0.36 H new ATOM 0 HG2 GLU A 4 -0.773 -10.006 1.449 1.00 0.43 H new ATOM 0 HG3 GLU A 4 0.483 -8.792 1.310 1.00 0.43 H new ATOM 57 N GLN A 5 1.571 -7.500 -1.210 1.00 0.32 N ATOM 58 CA GLN A 5 3.004 -7.255 -1.165 1.00 0.33 C ATOM 59 C GLN A 5 3.356 -5.762 -1.263 1.00 0.37 C ATOM 60 O GLN A 5 4.328 -5.350 -0.638 1.00 0.45 O ATOM 61 CB GLN A 5 3.748 -8.059 -2.243 1.00 0.44 C ATOM 62 CG GLN A 5 4.003 -9.524 -1.853 1.00 1.95 C ATOM 63 CD GLN A 5 3.036 -10.519 -2.491 1.00 3.02 C ATOM 64 OE1 GLN A 5 3.009 -10.678 -3.706 1.00 3.71 O ATOM 65 NE2 GLN A 5 2.265 -11.251 -1.688 1.00 4.15 N ATOM 0 H GLN A 5 1.281 -8.199 -1.894 1.00 0.32 H new ATOM 0 HA GLN A 5 3.339 -7.599 -0.186 1.00 0.33 H new ATOM 0 HB2 GLN A 5 3.170 -8.033 -3.167 1.00 0.44 H new ATOM 0 HB3 GLN A 5 4.703 -7.576 -2.450 1.00 0.44 H new ATOM 0 HG2 GLN A 5 5.021 -9.792 -2.136 1.00 1.95 H new ATOM 0 HG3 GLN A 5 3.939 -9.616 -0.769 1.00 1.95 H new ATOM 0 HE21 GLN A 5 2.298 -11.107 -0.679 1.00 4.15 H new ATOM 0 HE22 GLN A 5 1.641 -11.955 -2.083 1.00 4.15 H new ATOM 74 N SER A 6 2.605 -4.929 -1.993 1.00 0.37 N ATOM 75 CA SER A 6 2.894 -3.498 -1.990 1.00 0.42 C ATOM 76 C SER A 6 2.778 -2.870 -0.600 1.00 0.45 C ATOM 77 O SER A 6 3.588 -2.020 -0.245 1.00 0.62 O ATOM 78 CB SER A 6 2.121 -2.720 -3.047 1.00 0.52 C ATOM 79 OG SER A 6 0.770 -2.491 -2.736 1.00 1.60 O ATOM 0 H SER A 6 1.817 -5.213 -2.575 1.00 0.37 H new ATOM 0 HA SER A 6 3.943 -3.419 -2.276 1.00 0.42 H new ATOM 0 HB2 SER A 6 2.612 -1.759 -3.203 1.00 0.52 H new ATOM 0 HB3 SER A 6 2.176 -3.263 -3.991 1.00 0.52 H new ATOM 0 HG SER A 6 0.312 -3.349 -2.618 1.00 1.60 H new ATOM 85 N ALA A 7 1.818 -3.313 0.209 1.00 0.38 N ATOM 86 CA ALA A 7 1.731 -2.874 1.594 1.00 0.48 C ATOM 87 C ALA A 7 2.856 -3.524 2.384 1.00 0.54 C ATOM 88 O ALA A 7 3.564 -2.867 3.141 1.00 0.66 O ATOM 89 CB ALA A 7 0.367 -3.218 2.195 1.00 0.48 C ATOM 0 H ALA A 7 1.093 -3.973 -0.072 1.00 0.38 H new ATOM 0 HA ALA A 7 1.836 -1.790 1.638 1.00 0.48 H new ATOM 0 HB1 ALA A 7 0.330 -2.879 3.230 1.00 0.48 H new ATOM 0 HB2 ALA A 7 -0.418 -2.724 1.623 1.00 0.48 H new ATOM 0 HB3 ALA A 7 0.216 -4.297 2.161 1.00 0.48 H new ATOM 95 N LEU A 8 3.028 -4.828 2.185 1.00 0.51 N ATOM 96 CA LEU A 8 3.902 -5.658 2.999 1.00 0.56 C ATOM 97 C LEU A 8 5.358 -5.192 2.883 1.00 0.60 C ATOM 98 O LEU A 8 6.072 -5.123 3.878 1.00 0.75 O ATOM 99 CB LEU A 8 3.739 -7.127 2.575 1.00 0.59 C ATOM 100 CG LEU A 8 3.551 -8.159 3.692 1.00 1.01 C ATOM 101 CD1 LEU A 8 3.873 -9.552 3.143 1.00 1.96 C ATOM 102 CD2 LEU A 8 4.361 -7.913 4.972 1.00 1.80 C ATOM 0 H LEU A 8 2.556 -5.343 1.442 1.00 0.51 H new ATOM 0 HA LEU A 8 3.622 -5.565 4.048 1.00 0.56 H new ATOM 0 HB2 LEU A 8 2.881 -7.193 1.906 1.00 0.59 H new ATOM 0 HB3 LEU A 8 4.618 -7.411 1.996 1.00 0.59 H new ATOM 0 HG LEU A 8 2.509 -8.067 3.999 1.00 1.01 H new ATOM 0 HD11 LEU A 8 3.742 -10.293 3.931 1.00 1.96 H new ATOM 0 HD12 LEU A 8 3.202 -9.781 2.315 1.00 1.96 H new ATOM 0 HD13 LEU A 8 4.904 -9.575 2.791 1.00 1.96 H new ATOM 0 HD21 LEU A 8 4.151 -8.703 5.693 1.00 1.80 H new ATOM 0 HD22 LEU A 8 5.425 -7.912 4.735 1.00 1.80 H new ATOM 0 HD23 LEU A 8 4.083 -6.949 5.399 1.00 1.80 H new ATOM 114 N GLN A 9 5.798 -4.870 1.662 1.00 0.54 N ATOM 115 CA GLN A 9 7.115 -4.311 1.387 1.00 0.58 C ATOM 116 C GLN A 9 7.129 -2.782 1.570 1.00 0.50 C ATOM 117 O GLN A 9 8.149 -2.150 1.305 1.00 0.57 O ATOM 118 CB GLN A 9 7.562 -4.692 -0.040 1.00 0.59 C ATOM 119 CG GLN A 9 8.241 -6.068 -0.171 1.00 0.87 C ATOM 120 CD GLN A 9 7.302 -7.160 -0.669 1.00 1.02 C ATOM 121 OE1 GLN A 9 6.389 -7.604 0.181 1.00 2.01 O flip ATOM 122 NE2 GLN A 9 7.406 -7.620 -1.801 1.00 0.77 N flip ATOM 0 H GLN A 9 5.232 -4.996 0.823 1.00 0.54 H new ATOM 0 HA GLN A 9 7.819 -4.732 2.105 1.00 0.58 H new ATOM 0 HB2 GLN A 9 6.690 -4.672 -0.694 1.00 0.59 H new ATOM 0 HB3 GLN A 9 8.251 -3.929 -0.403 1.00 0.59 H new ATOM 0 HG2 GLN A 9 9.085 -5.985 -0.855 1.00 0.87 H new ATOM 0 HG3 GLN A 9 8.644 -6.360 0.799 1.00 0.87 H new ATOM 0 HE21 GLN A 9 8.119 -7.259 -2.435 1.00 0.77 H new ATOM 0 HE22 GLN A 9 6.780 -8.364 -2.109 1.00 0.77 H new ATOM 131 N CYS A 10 6.020 -2.171 2.006 1.00 0.48 N ATOM 132 CA CYS A 10 5.886 -0.729 2.202 1.00 0.50 C ATOM 133 C CYS A 10 6.226 0.048 0.919 1.00 0.50 C ATOM 134 O CYS A 10 6.787 1.141 0.937 1.00 0.57 O ATOM 135 CB CYS A 10 6.659 -0.318 3.461 1.00 0.62 C ATOM 136 SG CYS A 10 6.497 1.409 3.965 1.00 1.33 S ATOM 0 H CYS A 10 5.169 -2.684 2.238 1.00 0.48 H new ATOM 0 HA CYS A 10 4.847 -0.457 2.389 1.00 0.50 H new ATOM 0 HB2 CYS A 10 6.330 -0.949 4.287 1.00 0.62 H new ATOM 0 HB3 CYS A 10 7.716 -0.530 3.299 1.00 0.62 H new ATOM 141 N ASN A 11 5.832 -0.521 -0.225 1.00 0.54 N ATOM 142 CA ASN A 11 5.967 0.064 -1.549 1.00 0.44 C ATOM 143 C ASN A 11 4.747 0.941 -1.841 1.00 0.40 C ATOM 144 O ASN A 11 3.785 0.503 -2.478 1.00 0.38 O ATOM 145 CB ASN A 11 6.143 -1.037 -2.601 1.00 0.40 C ATOM 146 CG ASN A 11 6.250 -0.476 -4.014 1.00 0.35 C ATOM 147 OD1 ASN A 11 6.314 0.732 -4.219 1.00 1.27 O ATOM 148 ND2 ASN A 11 6.221 -1.335 -5.027 1.00 1.91 N ATOM 0 H ASN A 11 5.392 -1.441 -0.247 1.00 0.54 H new ATOM 0 HA ASN A 11 6.857 0.693 -1.588 1.00 0.44 H new ATOM 0 HB2 ASN A 11 7.039 -1.614 -2.373 1.00 0.40 H new ATOM 0 HB3 ASN A 11 5.299 -1.725 -2.549 1.00 0.40 H new ATOM 0 HD21 ASN A 11 6.252 -0.992 -5.987 1.00 1.91 H new ATOM 0 HD22 ASN A 11 6.168 -2.337 -4.845 1.00 1.91 H new ATOM 155 N GLU A 12 4.834 2.200 -1.405 1.00 0.45 N ATOM 156 CA GLU A 12 3.866 3.251 -1.693 1.00 0.48 C ATOM 157 C GLU A 12 3.446 3.239 -3.173 1.00 0.41 C ATOM 158 O GLU A 12 2.272 3.394 -3.483 1.00 0.48 O ATOM 159 CB GLU A 12 4.420 4.613 -1.209 1.00 0.61 C ATOM 160 CG GLU A 12 4.463 5.729 -2.267 1.00 1.06 C ATOM 161 CD GLU A 12 5.033 7.032 -1.720 1.00 2.15 C ATOM 162 OE1 GLU A 12 4.848 7.270 -0.508 1.00 2.98 O ATOM 163 OE2 GLU A 12 5.628 7.773 -2.530 1.00 3.25 O ATOM 0 H GLU A 12 5.607 2.522 -0.823 1.00 0.45 H new ATOM 0 HA GLU A 12 2.946 3.066 -1.138 1.00 0.48 H new ATOM 0 HB2 GLU A 12 3.812 4.955 -0.371 1.00 0.61 H new ATOM 0 HB3 GLU A 12 5.430 4.459 -0.828 1.00 0.61 H new ATOM 0 HG2 GLU A 12 5.066 5.400 -3.113 1.00 1.06 H new ATOM 0 HG3 GLU A 12 3.456 5.907 -2.644 1.00 1.06 H new ATOM 170 N GLN A 13 4.385 3.034 -4.103 1.00 0.35 N ATOM 171 CA GLN A 13 4.087 3.072 -5.532 1.00 0.39 C ATOM 172 C GLN A 13 3.209 1.895 -5.889 1.00 0.30 C ATOM 173 O GLN A 13 2.184 2.028 -6.546 1.00 0.28 O ATOM 174 CB GLN A 13 5.395 3.034 -6.326 1.00 0.51 C ATOM 175 CG GLN A 13 5.323 2.325 -7.692 1.00 0.61 C ATOM 176 CD GLN A 13 6.565 2.575 -8.538 1.00 1.25 C ATOM 177 OE1 GLN A 13 6.465 2.984 -9.689 1.00 2.18 O ATOM 178 NE2 GLN A 13 7.747 2.315 -7.989 1.00 2.12 N ATOM 0 H GLN A 13 5.362 2.839 -3.886 1.00 0.35 H new ATOM 0 HA GLN A 13 3.557 3.992 -5.780 1.00 0.39 H new ATOM 0 HB2 GLN A 13 5.732 4.058 -6.485 1.00 0.51 H new ATOM 0 HB3 GLN A 13 6.153 2.539 -5.719 1.00 0.51 H new ATOM 0 HG2 GLN A 13 5.201 1.253 -7.537 1.00 0.61 H new ATOM 0 HG3 GLN A 13 4.442 2.671 -8.233 1.00 0.61 H new ATOM 0 HE21 GLN A 13 7.800 1.976 -7.029 1.00 2.12 H new ATOM 0 HE22 GLN A 13 8.602 2.455 -8.528 1.00 2.12 H new ATOM 187 N GLY A 14 3.669 0.727 -5.476 1.00 0.31 N ATOM 188 CA GLY A 14 2.963 -0.535 -5.626 1.00 0.32 C ATOM 189 C GLY A 14 1.505 -0.421 -5.163 1.00 0.26 C ATOM 190 O GLY A 14 0.606 -0.946 -5.817 1.00 0.27 O ATOM 0 H GLY A 14 4.572 0.627 -5.013 1.00 0.31 H new ATOM 0 HA2 GLY A 14 2.991 -0.847 -6.670 1.00 0.32 H new ATOM 0 HA3 GLY A 14 3.470 -1.308 -5.048 1.00 0.32 H new ATOM 194 N CYS A 15 1.242 0.293 -4.068 1.00 0.24 N ATOM 195 CA CYS A 15 -0.139 0.552 -3.652 1.00 0.25 C ATOM 196 C CYS A 15 -0.994 1.222 -4.745 1.00 0.26 C ATOM 197 O CYS A 15 -2.215 1.130 -4.716 1.00 0.32 O ATOM 198 CB CYS A 15 -0.191 1.391 -2.376 1.00 0.29 C ATOM 199 SG CYS A 15 0.273 0.574 -0.827 1.00 0.33 S ATOM 0 H CYS A 15 1.954 0.698 -3.460 1.00 0.24 H new ATOM 0 HA CYS A 15 -0.569 -0.431 -3.459 1.00 0.25 H new ATOM 0 HB2 CYS A 15 0.462 2.253 -2.512 1.00 0.29 H new ATOM 0 HB3 CYS A 15 -1.205 1.774 -2.265 1.00 0.29 H new ATOM 204 N HIS A 16 -0.386 1.917 -5.704 1.00 0.26 N ATOM 205 CA HIS A 16 -1.066 2.465 -6.878 1.00 0.25 C ATOM 206 C HIS A 16 -0.910 1.563 -8.103 1.00 0.20 C ATOM 207 O HIS A 16 -1.826 1.469 -8.915 1.00 0.24 O ATOM 208 CB HIS A 16 -0.548 3.876 -7.197 1.00 0.30 C ATOM 209 CG HIS A 16 -0.868 4.887 -6.128 1.00 0.36 C ATOM 210 ND1 HIS A 16 -1.668 5.999 -6.270 1.00 0.68 N ATOM 211 CD2 HIS A 16 -0.470 4.827 -4.822 1.00 1.08 C ATOM 212 CE1 HIS A 16 -1.786 6.569 -5.059 1.00 0.52 C ATOM 213 NE2 HIS A 16 -1.092 5.879 -4.147 1.00 0.98 N ATOM 0 H HIS A 16 0.614 2.120 -5.687 1.00 0.26 H new ATOM 0 HA HIS A 16 -2.127 2.519 -6.636 1.00 0.25 H new ATOM 0 HB2 HIS A 16 0.532 3.835 -7.336 1.00 0.30 H new ATOM 0 HB3 HIS A 16 -0.979 4.208 -8.141 1.00 0.30 H new ATOM 0 HD1 HIS A 16 -2.093 6.329 -7.136 1.00 0.68 H new ATOM 0 HD2 HIS A 16 0.202 4.100 -4.391 1.00 1.08 H new ATOM 0 HE1 HIS A 16 -2.361 7.459 -4.851 1.00 0.52 H new ATOM 221 N ASN A 17 0.274 0.975 -8.269 1.00 0.20 N ATOM 222 CA ASN A 17 0.686 0.290 -9.489 1.00 0.23 C ATOM 223 C ASN A 17 0.174 -1.153 -9.491 1.00 0.23 C ATOM 224 O ASN A 17 -0.316 -1.652 -10.499 1.00 0.31 O ATOM 225 CB ASN A 17 2.224 0.342 -9.582 1.00 0.30 C ATOM 226 CG ASN A 17 2.770 0.432 -11.005 1.00 0.36 C ATOM 227 OD1 ASN A 17 2.035 0.573 -11.975 1.00 1.10 O ATOM 228 ND2 ASN A 17 4.093 0.397 -11.141 1.00 1.49 N ATOM 0 H ASN A 17 0.988 0.963 -7.541 1.00 0.20 H new ATOM 0 HA ASN A 17 0.258 0.784 -10.361 1.00 0.23 H new ATOM 0 HB2 ASN A 17 2.581 1.202 -9.015 1.00 0.30 H new ATOM 0 HB3 ASN A 17 2.634 -0.548 -9.105 1.00 0.30 H new ATOM 0 HD21 ASN A 17 4.513 0.488 -12.066 1.00 1.49 H new ATOM 0 HD22 ASN A 17 4.687 0.279 -10.320 1.00 1.49 H new ATOM 235 N PHE A 18 0.330 -1.828 -8.351 1.00 0.20 N ATOM 236 CA PHE A 18 -0.009 -3.220 -8.121 1.00 0.22 C ATOM 237 C PHE A 18 -1.419 -3.336 -7.534 1.00 0.22 C ATOM 238 O PHE A 18 -2.221 -4.125 -8.029 1.00 0.24 O ATOM 239 CB PHE A 18 1.016 -3.858 -7.167 1.00 0.24 C ATOM 240 CG PHE A 18 2.496 -3.757 -7.519 1.00 0.26 C ATOM 241 CD1 PHE A 18 2.933 -3.401 -8.811 1.00 1.34 C ATOM 242 CD2 PHE A 18 3.453 -4.097 -6.542 1.00 1.45 C ATOM 243 CE1 PHE A 18 4.306 -3.256 -9.080 1.00 1.35 C ATOM 244 CE2 PHE A 18 4.826 -3.986 -6.821 1.00 1.48 C ATOM 245 CZ PHE A 18 5.253 -3.535 -8.080 1.00 0.43 C ATOM 0 H PHE A 18 0.720 -1.385 -7.519 1.00 0.20 H new ATOM 0 HA PHE A 18 0.014 -3.749 -9.074 1.00 0.22 H new ATOM 0 HB2 PHE A 18 0.878 -3.410 -6.183 1.00 0.24 H new ATOM 0 HB3 PHE A 18 0.769 -4.915 -7.073 1.00 0.24 H new ATOM 0 HD1 PHE A 18 2.211 -3.239 -9.597 1.00 1.34 H new ATOM 0 HD2 PHE A 18 3.129 -4.445 -5.572 1.00 1.45 H new ATOM 0 HE1 PHE A 18 4.633 -2.930 -10.056 1.00 1.35 H new ATOM 0 HE2 PHE A 18 5.553 -4.248 -6.066 1.00 1.48 H new ATOM 0 HZ PHE A 18 6.306 -3.403 -8.279 1.00 0.43 H new ATOM 255 N CYS A 19 -1.726 -2.594 -6.461 1.00 0.20 N ATOM 256 CA CYS A 19 -3.077 -2.629 -5.895 1.00 0.19 C ATOM 257 C CYS A 19 -4.054 -1.881 -6.794 1.00 0.19 C ATOM 258 O CYS A 19 -3.713 -0.889 -7.437 1.00 0.24 O ATOM 259 CB CYS A 19 -3.163 -2.057 -4.478 1.00 0.25 C ATOM 260 SG CYS A 19 -2.614 -3.082 -3.099 1.00 0.35 S ATOM 0 H CYS A 19 -1.073 -1.977 -5.979 1.00 0.20 H new ATOM 0 HA CYS A 19 -3.344 -3.684 -5.835 1.00 0.19 H new ATOM 0 HB2 CYS A 19 -2.582 -1.135 -4.457 1.00 0.25 H new ATOM 0 HB3 CYS A 19 -4.202 -1.783 -4.294 1.00 0.25 H new ATOM 265 N SER A 20 -5.293 -2.369 -6.818 1.00 0.19 N ATOM 266 CA SER A 20 -6.396 -1.810 -7.581 1.00 0.21 C ATOM 267 C SER A 20 -6.830 -0.471 -6.963 1.00 0.19 C ATOM 268 O SER A 20 -6.456 -0.178 -5.830 1.00 0.21 O ATOM 269 CB SER A 20 -7.528 -2.850 -7.564 1.00 0.33 C ATOM 270 OG SER A 20 -7.000 -4.149 -7.354 1.00 1.58 O ATOM 0 H SER A 20 -5.561 -3.196 -6.285 1.00 0.19 H new ATOM 0 HA SER A 20 -6.111 -1.601 -8.612 1.00 0.21 H new ATOM 0 HB2 SER A 20 -8.241 -2.608 -6.776 1.00 0.33 H new ATOM 0 HB3 SER A 20 -8.073 -2.820 -8.507 1.00 0.33 H new ATOM 0 HG SER A 20 -7.731 -4.802 -7.344 1.00 1.58 H new ATOM 276 N PRO A 21 -7.630 0.357 -7.656 1.00 0.22 N ATOM 277 CA PRO A 21 -8.018 1.661 -7.143 1.00 0.25 C ATOM 278 C PRO A 21 -8.797 1.607 -5.822 1.00 0.25 C ATOM 279 O PRO A 21 -8.711 2.559 -5.053 1.00 0.27 O ATOM 280 CB PRO A 21 -8.785 2.363 -8.269 1.00 0.31 C ATOM 281 CG PRO A 21 -9.205 1.233 -9.208 1.00 0.32 C ATOM 282 CD PRO A 21 -8.142 0.154 -9.001 1.00 0.26 C ATOM 0 HA PRO A 21 -7.129 2.230 -6.871 1.00 0.25 H new ATOM 0 HB2 PRO A 21 -9.651 2.901 -7.884 1.00 0.31 H new ATOM 0 HB3 PRO A 21 -8.158 3.093 -8.781 1.00 0.31 H new ATOM 0 HG2 PRO A 21 -10.201 0.862 -8.964 1.00 0.32 H new ATOM 0 HG3 PRO A 21 -9.235 1.568 -10.245 1.00 0.32 H new ATOM 0 HD2 PRO A 21 -8.570 -0.843 -9.111 1.00 0.26 H new ATOM 0 HD3 PRO A 21 -7.346 0.242 -9.740 1.00 0.26 H new ATOM 290 N GLU A 22 -9.532 0.523 -5.546 1.00 0.30 N ATOM 291 CA GLU A 22 -10.251 0.371 -4.278 1.00 0.33 C ATOM 292 C GLU A 22 -9.282 0.127 -3.121 1.00 0.30 C ATOM 293 O GLU A 22 -9.370 0.778 -2.081 1.00 0.37 O ATOM 294 CB GLU A 22 -11.273 -0.770 -4.347 1.00 0.38 C ATOM 295 CG GLU A 22 -12.695 -0.206 -4.270 1.00 0.48 C ATOM 296 CD GLU A 22 -13.737 -1.314 -4.203 1.00 2.07 C ATOM 297 OE1 GLU A 22 -13.539 -2.319 -4.918 1.00 3.49 O ATOM 298 OE2 GLU A 22 -14.709 -1.128 -3.439 1.00 2.66 O ATOM 0 H GLU A 22 -9.644 -0.263 -6.186 1.00 0.30 H new ATOM 0 HA GLU A 22 -10.785 1.304 -4.099 1.00 0.33 H new ATOM 0 HB2 GLU A 22 -11.144 -1.329 -5.274 1.00 0.38 H new ATOM 0 HB3 GLU A 22 -11.106 -1.469 -3.528 1.00 0.38 H new ATOM 0 HG2 GLU A 22 -12.786 0.433 -3.392 1.00 0.48 H new ATOM 0 HG3 GLU A 22 -12.886 0.421 -5.141 1.00 0.48 H new ATOM 305 N ASP A 23 -8.322 -0.778 -3.332 1.00 0.25 N ATOM 306 CA ASP A 23 -7.310 -1.072 -2.331 1.00 0.25 C ATOM 307 C ASP A 23 -6.317 0.075 -2.188 1.00 0.23 C ATOM 308 O ASP A 23 -5.910 0.358 -1.073 1.00 0.33 O ATOM 309 CB ASP A 23 -6.589 -2.395 -2.614 1.00 0.28 C ATOM 310 CG ASP A 23 -7.061 -3.498 -1.678 1.00 0.48 C ATOM 311 OD1 ASP A 23 -6.895 -3.308 -0.455 1.00 1.84 O ATOM 312 OD2 ASP A 23 -7.565 -4.512 -2.205 1.00 1.25 O ATOM 0 H ASP A 23 -8.230 -1.318 -4.193 1.00 0.25 H new ATOM 0 HA ASP A 23 -7.830 -1.184 -1.379 1.00 0.25 H new ATOM 0 HB2 ASP A 23 -6.765 -2.693 -3.648 1.00 0.28 H new ATOM 0 HB3 ASP A 23 -5.514 -2.256 -2.501 1.00 0.28 H new ATOM 317 N LYS A 24 -5.970 0.787 -3.261 1.00 0.19 N ATOM 318 CA LYS A 24 -5.061 1.934 -3.254 1.00 0.19 C ATOM 319 C LYS A 24 -5.082 2.784 -1.963 1.00 0.20 C ATOM 320 O LYS A 24 -4.071 2.799 -1.262 1.00 0.19 O ATOM 321 CB LYS A 24 -5.255 2.746 -4.548 1.00 0.26 C ATOM 322 CG LYS A 24 -4.426 4.036 -4.611 1.00 0.42 C ATOM 323 CD LYS A 24 -4.953 5.005 -5.682 1.00 0.56 C ATOM 324 CE LYS A 24 -4.489 4.695 -7.118 1.00 2.99 C ATOM 325 NZ LYS A 24 -5.555 4.172 -7.992 1.00 4.26 N ATOM 0 H LYS A 24 -6.327 0.573 -4.192 1.00 0.19 H new ATOM 0 HA LYS A 24 -4.044 1.542 -3.241 1.00 0.19 H new ATOM 0 HB2 LYS A 24 -4.995 2.118 -5.400 1.00 0.26 H new ATOM 0 HB3 LYS A 24 -6.310 3.000 -4.650 1.00 0.26 H new ATOM 0 HG2 LYS A 24 -4.443 4.526 -3.638 1.00 0.42 H new ATOM 0 HG3 LYS A 24 -3.386 3.789 -4.825 1.00 0.42 H new ATOM 0 HD2 LYS A 24 -6.043 4.994 -5.657 1.00 0.56 H new ATOM 0 HD3 LYS A 24 -4.638 6.016 -5.424 1.00 0.56 H new ATOM 0 HE2 LYS A 24 -4.082 5.604 -7.562 1.00 2.99 H new ATOM 0 HE3 LYS A 24 -3.677 3.969 -7.078 1.00 2.99 H new ATOM 0 HZ1 LYS A 24 -5.423 4.537 -8.957 1.00 4.26 H new ATOM 0 HZ2 LYS A 24 -5.514 3.133 -8.006 1.00 4.26 H new ATOM 0 HZ3 LYS A 24 -6.481 4.477 -7.630 1.00 4.26 H new ATOM 339 N PRO A 25 -6.156 3.518 -1.623 1.00 0.30 N ATOM 340 CA PRO A 25 -6.202 4.317 -0.407 1.00 0.36 C ATOM 341 C PRO A 25 -6.046 3.430 0.825 1.00 0.35 C ATOM 342 O PRO A 25 -5.327 3.775 1.754 1.00 0.36 O ATOM 343 CB PRO A 25 -7.565 5.014 -0.405 1.00 0.46 C ATOM 344 CG PRO A 25 -8.433 4.123 -1.288 1.00 0.45 C ATOM 345 CD PRO A 25 -7.437 3.562 -2.298 1.00 0.37 C ATOM 0 HA PRO A 25 -5.389 5.042 -0.378 1.00 0.36 H new ATOM 0 HB2 PRO A 25 -7.971 5.095 0.603 1.00 0.46 H new ATOM 0 HB3 PRO A 25 -7.497 6.026 -0.803 1.00 0.46 H new ATOM 0 HG2 PRO A 25 -8.914 3.331 -0.713 1.00 0.45 H new ATOM 0 HG3 PRO A 25 -9.226 4.689 -1.776 1.00 0.45 H new ATOM 0 HD2 PRO A 25 -7.737 2.568 -2.629 1.00 0.37 H new ATOM 0 HD3 PRO A 25 -7.387 4.192 -3.186 1.00 0.37 H new ATOM 353 N GLY A 26 -6.714 2.280 0.831 1.00 0.37 N ATOM 354 CA GLY A 26 -6.582 1.292 1.894 1.00 0.43 C ATOM 355 C GLY A 26 -5.119 0.895 2.136 1.00 0.38 C ATOM 356 O GLY A 26 -4.696 0.734 3.272 1.00 0.50 O ATOM 0 H GLY A 26 -7.365 2.007 0.095 1.00 0.37 H new ATOM 0 HA2 GLY A 26 -7.005 1.693 2.815 1.00 0.43 H new ATOM 0 HA3 GLY A 26 -7.160 0.404 1.637 1.00 0.43 H new ATOM 360 N CYS A 27 -4.342 0.736 1.068 1.00 0.28 N ATOM 361 CA CYS A 27 -2.975 0.237 1.079 1.00 0.30 C ATOM 362 C CYS A 27 -2.024 1.372 1.429 1.00 0.28 C ATOM 363 O CYS A 27 -1.343 1.345 2.451 1.00 0.36 O ATOM 364 CB CYS A 27 -2.687 -0.336 -0.313 1.00 0.30 C ATOM 365 SG CYS A 27 -1.046 -1.026 -0.634 1.00 0.34 S ATOM 0 H CYS A 27 -4.666 0.963 0.128 1.00 0.28 H new ATOM 0 HA CYS A 27 -2.837 -0.543 1.827 1.00 0.30 H new ATOM 0 HB2 CYS A 27 -3.421 -1.118 -0.509 1.00 0.30 H new ATOM 0 HB3 CYS A 27 -2.863 0.456 -1.041 1.00 0.30 H new ATOM 370 N LEU A 28 -2.004 2.394 0.577 1.00 0.25 N ATOM 371 CA LEU A 28 -1.098 3.523 0.714 1.00 0.29 C ATOM 372 C LEU A 28 -1.519 4.348 1.893 1.00 0.27 C ATOM 373 O LEU A 28 -0.705 4.631 2.746 1.00 0.37 O ATOM 374 CB LEU A 28 -0.985 4.341 -0.573 1.00 0.34 C ATOM 375 CG LEU A 28 -0.839 5.876 -0.448 1.00 0.41 C ATOM 376 CD1 LEU A 28 0.402 6.351 -1.213 1.00 0.56 C ATOM 377 CD2 LEU A 28 -2.110 6.598 -0.919 1.00 0.43 C ATOM 0 H LEU A 28 -2.622 2.459 -0.232 1.00 0.25 H new ATOM 0 HA LEU A 28 -0.091 3.148 0.895 1.00 0.29 H new ATOM 0 HB2 LEU A 28 -0.126 3.968 -1.131 1.00 0.34 H new ATOM 0 HB3 LEU A 28 -1.870 4.138 -1.176 1.00 0.34 H new ATOM 0 HG LEU A 28 -0.705 6.128 0.604 1.00 0.41 H new ATOM 0 HD11 LEU A 28 0.496 7.433 -1.119 1.00 0.56 H new ATOM 0 HD12 LEU A 28 1.290 5.873 -0.799 1.00 0.56 H new ATOM 0 HD13 LEU A 28 0.304 6.086 -2.266 1.00 0.56 H new ATOM 0 HD21 LEU A 28 -1.975 7.675 -0.818 1.00 0.43 H new ATOM 0 HD22 LEU A 28 -2.302 6.352 -1.963 1.00 0.43 H new ATOM 0 HD23 LEU A 28 -2.956 6.280 -0.310 1.00 0.43 H new ATOM 389 N GLY A 29 -2.773 4.754 1.937 1.00 0.21 N ATOM 390 CA GLY A 29 -3.305 5.499 3.073 1.00 0.23 C ATOM 391 C GLY A 29 -2.945 4.838 4.411 1.00 0.27 C ATOM 392 O GLY A 29 -2.605 5.541 5.361 1.00 0.33 O ATOM 0 H GLY A 29 -3.451 4.581 1.195 1.00 0.21 H new ATOM 0 HA2 GLY A 29 -2.915 6.517 3.054 1.00 0.23 H new ATOM 0 HA3 GLY A 29 -4.389 5.571 2.984 1.00 0.23 H new ATOM 396 N MET A 30 -2.972 3.499 4.494 1.00 0.30 N ATOM 397 CA MET A 30 -2.471 2.817 5.687 1.00 0.36 C ATOM 398 C MET A 30 -0.950 2.942 5.795 1.00 0.38 C ATOM 399 O MET A 30 -0.451 3.371 6.827 1.00 0.41 O ATOM 400 CB MET A 30 -2.895 1.348 5.732 1.00 0.44 C ATOM 401 CG MET A 30 -4.372 1.150 6.102 1.00 1.16 C ATOM 402 SD MET A 30 -4.877 1.601 7.783 1.00 2.42 S ATOM 403 CE MET A 30 -5.764 3.137 7.449 1.00 3.73 C ATOM 0 H MET A 30 -3.328 2.882 3.764 1.00 0.30 H new ATOM 0 HA MET A 30 -2.921 3.313 6.547 1.00 0.36 H new ATOM 0 HB2 MET A 30 -2.708 0.894 4.759 1.00 0.44 H new ATOM 0 HB3 MET A 30 -2.273 0.820 6.455 1.00 0.44 H new ATOM 0 HG2 MET A 30 -4.975 1.728 5.402 1.00 1.16 H new ATOM 0 HG3 MET A 30 -4.621 0.100 5.945 1.00 1.16 H new ATOM 0 HE1 MET A 30 -5.848 3.716 8.369 1.00 3.73 H new ATOM 0 HE2 MET A 30 -5.220 3.717 6.704 1.00 3.73 H new ATOM 0 HE3 MET A 30 -6.761 2.907 7.073 1.00 3.73 H new ATOM 413 N VAL A 31 -0.194 2.567 4.762 1.00 0.42 N ATOM 414 CA VAL A 31 1.267 2.635 4.787 1.00 0.50 C ATOM 415 C VAL A 31 1.762 4.035 5.200 1.00 0.48 C ATOM 416 O VAL A 31 2.656 4.159 6.030 1.00 0.56 O ATOM 417 CB VAL A 31 1.805 2.141 3.430 1.00 0.56 C ATOM 418 CG1 VAL A 31 3.285 2.462 3.230 1.00 0.70 C ATOM 419 CG2 VAL A 31 1.603 0.618 3.314 1.00 0.67 C ATOM 0 H VAL A 31 -0.576 2.209 3.887 1.00 0.42 H new ATOM 0 HA VAL A 31 1.668 1.974 5.556 1.00 0.50 H new ATOM 0 HB VAL A 31 1.245 2.666 2.657 1.00 0.56 H new ATOM 0 HG11 VAL A 31 3.610 2.091 2.258 1.00 0.70 H new ATOM 0 HG12 VAL A 31 3.432 3.541 3.274 1.00 0.70 H new ATOM 0 HG13 VAL A 31 3.870 1.983 4.015 1.00 0.70 H new ATOM 0 HG21 VAL A 31 1.985 0.272 2.353 1.00 0.67 H new ATOM 0 HG22 VAL A 31 2.141 0.117 4.119 1.00 0.67 H new ATOM 0 HG23 VAL A 31 0.541 0.385 3.387 1.00 0.67 H new ATOM 429 N TRP A 32 1.153 5.088 4.653 1.00 0.41 N ATOM 430 CA TRP A 32 1.443 6.488 4.927 1.00 0.39 C ATOM 431 C TRP A 32 1.142 6.833 6.385 1.00 0.37 C ATOM 432 O TRP A 32 1.666 7.827 6.879 1.00 0.41 O ATOM 433 CB TRP A 32 0.643 7.409 3.973 1.00 0.36 C ATOM 434 CG TRP A 32 1.286 7.832 2.678 1.00 0.48 C ATOM 435 CD1 TRP A 32 2.357 7.249 2.091 1.00 0.59 C ATOM 436 CD2 TRP A 32 0.818 8.831 1.712 1.00 0.57 C ATOM 437 NE1 TRP A 32 2.679 7.925 0.936 1.00 0.71 N ATOM 438 CE2 TRP A 32 1.748 8.890 0.631 1.00 0.71 C ATOM 439 CE3 TRP A 32 -0.317 9.668 1.616 1.00 0.64 C ATOM 440 CZ2 TRP A 32 1.592 9.764 -0.456 1.00 0.84 C ATOM 441 CZ3 TRP A 32 -0.511 10.512 0.505 1.00 0.80 C ATOM 442 CH2 TRP A 32 0.450 10.577 -0.520 1.00 0.87 C ATOM 0 H TRP A 32 0.404 4.976 3.970 1.00 0.41 H new ATOM 0 HA TRP A 32 2.506 6.653 4.752 1.00 0.39 H new ATOM 0 HB2 TRP A 32 -0.292 6.903 3.730 1.00 0.36 H new ATOM 0 HB3 TRP A 32 0.383 8.312 4.525 1.00 0.36 H new ATOM 0 HD1 TRP A 32 2.880 6.384 2.471 1.00 0.59 H new ATOM 0 HE1 TRP A 32 3.508 7.733 0.374 1.00 0.71 H new ATOM 0 HE3 TRP A 32 -1.049 9.660 2.410 1.00 0.64 H new ATOM 0 HZ2 TRP A 32 2.341 9.810 -1.233 1.00 0.84 H new ATOM 0 HZ3 TRP A 32 -1.405 11.114 0.440 1.00 0.80 H new ATOM 0 HH2 TRP A 32 0.310 11.250 -1.353 1.00 0.87 H new ATOM 453 N ASN A 33 0.305 6.053 7.078 1.00 0.38 N ATOM 454 CA ASN A 33 0.044 6.269 8.493 1.00 0.47 C ATOM 455 C ASN A 33 1.348 5.989 9.255 1.00 0.55 C ATOM 456 O ASN A 33 1.798 4.839 9.227 1.00 0.51 O ATOM 457 CB ASN A 33 -1.089 5.348 8.973 1.00 0.45 C ATOM 458 CG ASN A 33 -1.519 5.657 10.401 1.00 0.62 C ATOM 459 OD1 ASN A 33 -0.846 6.379 11.124 1.00 1.01 O ATOM 460 ND2 ASN A 33 -2.666 5.128 10.815 1.00 1.36 N ATOM 0 H ASN A 33 -0.202 5.265 6.674 1.00 0.38 H new ATOM 0 HA ASN A 33 -0.277 7.295 8.674 1.00 0.47 H new ATOM 0 HB2 ASN A 33 -1.946 5.452 8.307 1.00 0.45 H new ATOM 0 HB3 ASN A 33 -0.762 4.310 8.911 1.00 0.45 H new ATOM 0 HD21 ASN A 33 -3.006 5.321 11.757 1.00 1.36 H new ATOM 0 HD22 ASN A 33 -3.206 4.529 10.190 1.00 1.36 H new ATOM 467 N PRO A 34 1.970 6.995 9.905 1.00 0.75 N ATOM 468 CA PRO A 34 3.311 6.895 10.494 1.00 0.93 C ATOM 469 C PRO A 34 3.321 6.066 11.799 1.00 1.00 C ATOM 470 O PRO A 34 3.614 6.575 12.877 1.00 2.35 O ATOM 471 CB PRO A 34 3.740 8.357 10.697 1.00 1.19 C ATOM 472 CG PRO A 34 2.422 9.090 10.947 1.00 1.16 C ATOM 473 CD PRO A 34 1.465 8.363 10.010 1.00 0.92 C ATOM 0 HA PRO A 34 4.010 6.357 9.854 1.00 0.93 H new ATOM 0 HB2 PRO A 34 4.422 8.461 11.541 1.00 1.19 H new ATOM 0 HB3 PRO A 34 4.256 8.748 9.820 1.00 1.19 H new ATOM 0 HG2 PRO A 34 2.107 9.017 11.988 1.00 1.16 H new ATOM 0 HG3 PRO A 34 2.495 10.151 10.710 1.00 1.16 H new ATOM 0 HD2 PRO A 34 0.449 8.375 10.403 1.00 0.92 H new ATOM 0 HD3 PRO A 34 1.434 8.844 9.032 1.00 0.92 H new ATOM 481 N GLU A 35 2.874 4.814 11.683 1.00 0.69 N ATOM 482 CA GLU A 35 2.453 3.913 12.749 1.00 0.63 C ATOM 483 C GLU A 35 2.545 2.485 12.189 1.00 0.66 C ATOM 484 O GLU A 35 3.218 1.622 12.748 1.00 0.99 O ATOM 485 CB GLU A 35 1.028 4.296 13.213 1.00 0.70 C ATOM 486 CG GLU A 35 0.550 3.488 14.430 1.00 1.52 C ATOM 487 CD GLU A 35 -0.330 4.324 15.357 1.00 1.79 C ATOM 488 OE1 GLU A 35 -1.432 4.703 14.905 1.00 2.70 O ATOM 489 OE2 GLU A 35 0.119 4.568 16.498 1.00 2.79 O ATOM 0 H GLU A 35 2.792 4.372 10.767 1.00 0.69 H new ATOM 0 HA GLU A 35 3.088 3.984 13.632 1.00 0.63 H new ATOM 0 HB2 GLU A 35 1.006 5.358 13.458 1.00 0.70 H new ATOM 0 HB3 GLU A 35 0.331 4.145 12.388 1.00 0.70 H new ATOM 0 HG2 GLU A 35 -0.007 2.615 14.090 1.00 1.52 H new ATOM 0 HG3 GLU A 35 1.414 3.120 14.984 1.00 1.52 H new ATOM 496 N LEU A 36 1.892 2.271 11.030 1.00 0.51 N ATOM 497 CA LEU A 36 1.918 1.011 10.285 1.00 0.68 C ATOM 498 C LEU A 36 3.176 0.865 9.421 1.00 0.76 C ATOM 499 O LEU A 36 3.755 -0.220 9.398 1.00 1.05 O ATOM 500 CB LEU A 36 0.654 0.823 9.430 1.00 0.75 C ATOM 501 CG LEU A 36 -0.598 0.421 10.229 1.00 0.97 C ATOM 502 CD1 LEU A 36 -1.789 0.378 9.270 1.00 1.31 C ATOM 503 CD2 LEU A 36 -0.474 -0.963 10.883 1.00 1.79 C ATOM 0 H LEU A 36 1.322 2.988 10.582 1.00 0.51 H new ATOM 0 HA LEU A 36 1.942 0.221 11.035 1.00 0.68 H new ATOM 0 HB2 LEU A 36 0.448 1.752 8.898 1.00 0.75 H new ATOM 0 HB3 LEU A 36 0.850 0.060 8.676 1.00 0.75 H new ATOM 0 HG LEU A 36 -0.726 1.157 11.023 1.00 0.97 H new ATOM 0 HD11 LEU A 36 -2.687 0.094 9.818 1.00 1.31 H new ATOM 0 HD12 LEU A 36 -1.932 1.362 8.823 1.00 1.31 H new ATOM 0 HD13 LEU A 36 -1.597 -0.353 8.484 1.00 1.31 H new ATOM 0 HD21 LEU A 36 -1.388 -1.189 11.432 1.00 1.79 H new ATOM 0 HD22 LEU A 36 -0.318 -1.717 10.112 1.00 1.79 H new ATOM 0 HD23 LEU A 36 0.372 -0.966 11.570 1.00 1.79 H new ATOM 515 N CYS A 37 3.650 1.919 8.759 1.00 0.62 N ATOM 516 CA CYS A 37 5.001 1.952 8.193 1.00 0.74 C ATOM 517 C CYS A 37 5.650 3.314 8.493 1.00 0.80 C ATOM 518 O CYS A 37 5.378 4.279 7.781 1.00 0.86 O ATOM 519 CB CYS A 37 4.998 1.655 6.690 1.00 0.82 C ATOM 520 SG CYS A 37 6.670 1.359 6.049 1.00 1.57 S ATOM 0 H CYS A 37 3.113 2.771 8.599 1.00 0.62 H new ATOM 0 HA CYS A 37 5.591 1.165 8.663 1.00 0.74 H new ATOM 0 HB2 CYS A 37 4.376 0.782 6.495 1.00 0.82 H new ATOM 0 HB3 CYS A 37 4.549 2.492 6.156 1.00 0.82 H new ATOM 525 N PRO A 38 6.442 3.432 9.571 1.00 1.08 N ATOM 526 CA PRO A 38 7.149 4.660 9.908 1.00 1.31 C ATOM 527 C PRO A 38 8.401 4.812 9.040 1.00 1.61 C ATOM 528 O PRO A 38 8.953 5.909 9.021 1.00 2.65 O ATOM 529 CB PRO A 38 7.520 4.508 11.384 1.00 1.63 C ATOM 530 CG PRO A 38 7.752 3.002 11.516 1.00 1.78 C ATOM 531 CD PRO A 38 6.738 2.394 10.546 1.00 1.36 C ATOM 0 HA PRO A 38 6.543 5.549 9.732 1.00 1.31 H new ATOM 0 HB2 PRO A 38 8.413 5.080 11.639 1.00 1.63 H new ATOM 0 HB3 PRO A 38 6.722 4.854 12.040 1.00 1.63 H new ATOM 0 HG2 PRO A 38 8.773 2.729 11.251 1.00 1.78 H new ATOM 0 HG3 PRO A 38 7.585 2.659 12.537 1.00 1.78 H new ATOM 0 HD2 PRO A 38 7.146 1.508 10.060 1.00 1.36 H new ATOM 0 HD3 PRO A 38 5.835 2.083 11.071 1.00 1.36 H new TER 539 PRO A 38