USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 280 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -4.54! C(o=-4.5!,f=-6!) USER MOD Single : A 24 THR OG1 : rot -110:sc= -1.38! USER MOD Single : A 26 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0351) USER MOD Single : A 27 ASN : amide:sc= -3.57! C(o=-3.6!,f=-7.6!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 72 N VAL A 7 2.570 -6.125 -4.569 1.00 0.00 N ATOM 73 CA VAL A 7 1.830 -5.085 -3.801 1.00 0.00 C ATOM 74 C VAL A 7 2.451 -4.906 -2.425 1.00 0.00 C ATOM 75 O VAL A 7 3.175 -3.964 -2.184 1.00 0.00 O ATOM 76 CB VAL A 7 0.379 -5.561 -3.632 1.00 0.00 C ATOM 77 CG1 VAL A 7 -0.389 -4.543 -2.789 1.00 0.00 C ATOM 78 CG2 VAL A 7 -0.277 -5.671 -5.010 1.00 0.00 C ATOM 0 HA VAL A 7 1.872 -4.135 -4.334 1.00 0.00 H new ATOM 0 HB VAL A 7 0.365 -6.533 -3.138 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.420 -4.876 -2.666 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.082 -4.452 -1.810 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.378 -3.574 -3.289 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.307 -6.009 -4.897 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.266 -4.696 -5.497 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.274 -6.387 -5.619 1.00 0.00 H new ATOM 88 N ARG A 8 2.165 -5.815 -1.549 1.00 0.00 N ATOM 89 CA ARG A 8 2.733 -5.706 -0.188 1.00 0.00 C ATOM 90 C ARG A 8 4.258 -5.743 -0.234 1.00 0.00 C ATOM 91 O ARG A 8 4.917 -4.887 0.322 1.00 0.00 O ATOM 92 CB ARG A 8 2.236 -6.896 0.645 1.00 0.00 C ATOM 93 CG ARG A 8 2.876 -6.831 2.033 1.00 0.00 C ATOM 94 CD ARG A 8 2.149 -7.801 2.965 1.00 0.00 C ATOM 95 NE ARG A 8 2.137 -9.156 2.341 1.00 0.00 N ATOM 96 CZ ARG A 8 3.203 -9.908 2.413 1.00 0.00 C ATOM 97 NH1 ARG A 8 4.271 -9.554 1.751 1.00 0.00 N ATOM 98 NH2 ARG A 8 3.166 -10.987 3.146 1.00 0.00 N ATOM 0 H ARG A 8 1.566 -6.624 -1.714 1.00 0.00 H new ATOM 0 HA ARG A 8 2.417 -4.761 0.254 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.150 -6.870 0.729 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.495 -7.834 0.154 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.933 -7.089 1.972 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.818 -5.816 2.427 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.647 -7.837 3.934 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.129 -7.459 3.143 1.00 0.00 H new ATOM 0 HE ARG A 8 1.302 -9.493 1.861 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.264 -8.703 1.189 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.112 -10.129 1.795 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.314 -11.231 3.651 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.989 -11.586 3.214 1.00 0.00 H new ATOM 112 N LYS A 9 4.792 -6.734 -0.896 1.00 0.00 N ATOM 113 CA LYS A 9 6.266 -6.835 -0.982 1.00 0.00 C ATOM 114 C LYS A 9 6.869 -5.522 -1.450 1.00 0.00 C ATOM 115 O LYS A 9 7.901 -5.107 -0.969 1.00 0.00 O ATOM 116 CB LYS A 9 6.612 -7.946 -1.990 1.00 0.00 C ATOM 117 CG LYS A 9 6.363 -9.336 -1.334 1.00 0.00 C ATOM 118 CD LYS A 9 5.909 -10.339 -2.402 1.00 0.00 C ATOM 119 CE LYS A 9 5.822 -11.732 -1.774 1.00 0.00 C ATOM 120 NZ LYS A 9 5.189 -12.695 -2.720 1.00 0.00 N ATOM 0 H LYS A 9 4.272 -7.469 -1.375 1.00 0.00 H new ATOM 0 HA LYS A 9 6.673 -7.065 0.003 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.002 -7.841 -2.887 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.653 -7.859 -2.300 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.275 -9.690 -0.853 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.605 -9.251 -0.556 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.939 -10.047 -2.805 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.612 -10.345 -3.235 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.820 -12.079 -1.506 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.243 -11.686 -0.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.138 -13.635 -2.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.229 -12.371 -2.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.757 -12.752 -3.589 1.00 0.00 H new ATOM 134 N TYR A 10 6.224 -4.890 -2.383 1.00 0.00 N ATOM 135 CA TYR A 10 6.757 -3.615 -2.873 1.00 0.00 C ATOM 136 C TYR A 10 6.841 -2.627 -1.713 1.00 0.00 C ATOM 137 O TYR A 10 7.831 -1.949 -1.533 1.00 0.00 O ATOM 138 CB TYR A 10 5.792 -3.101 -3.966 1.00 0.00 C ATOM 139 CG TYR A 10 5.843 -1.575 -4.055 1.00 0.00 C ATOM 140 CD1 TYR A 10 6.755 -0.951 -4.868 1.00 0.00 C ATOM 141 CD2 TYR A 10 4.969 -0.815 -3.315 1.00 0.00 C ATOM 142 CE1 TYR A 10 6.793 0.427 -4.944 1.00 0.00 C ATOM 143 CE2 TYR A 10 5.000 0.555 -3.385 1.00 0.00 C ATOM 144 CZ TYR A 10 5.913 1.192 -4.202 1.00 0.00 C ATOM 145 OH TYR A 10 5.947 2.570 -4.277 1.00 0.00 O ATOM 0 H TYR A 10 5.358 -5.205 -2.820 1.00 0.00 H new ATOM 0 HA TYR A 10 7.758 -3.733 -3.289 1.00 0.00 H new ATOM 0 HB2 TYR A 10 6.060 -3.536 -4.929 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.775 -3.424 -3.742 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.447 -1.541 -5.451 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.250 -1.301 -2.672 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.514 0.910 -5.587 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.306 1.138 -2.798 1.00 0.00 H new ATOM 0 HH TYR A 10 5.258 2.947 -3.690 1.00 0.00 H new ATOM 155 N ALA A 11 5.797 -2.572 -0.959 1.00 0.00 N ATOM 156 CA ALA A 11 5.771 -1.654 0.190 1.00 0.00 C ATOM 157 C ALA A 11 6.984 -1.871 1.078 1.00 0.00 C ATOM 158 O ALA A 11 7.639 -0.936 1.495 1.00 0.00 O ATOM 159 CB ALA A 11 4.497 -1.952 1.003 1.00 0.00 C ATOM 0 H ALA A 11 4.953 -3.129 -1.091 1.00 0.00 H new ATOM 0 HA ALA A 11 5.783 -0.624 -0.165 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.450 -1.285 1.864 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.620 -1.796 0.375 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.518 -2.986 1.346 1.00 0.00 H new ATOM 165 N ARG A 12 7.249 -3.106 1.346 1.00 0.00 N ATOM 166 CA ARG A 12 8.402 -3.443 2.200 1.00 0.00 C ATOM 167 C ARG A 12 9.681 -2.852 1.636 1.00 0.00 C ATOM 168 O ARG A 12 10.513 -2.350 2.367 1.00 0.00 O ATOM 169 CB ARG A 12 8.536 -4.974 2.231 1.00 0.00 C ATOM 170 CG ARG A 12 7.254 -5.599 2.829 1.00 0.00 C ATOM 171 CD ARG A 12 7.361 -5.634 4.359 1.00 0.00 C ATOM 172 NE ARG A 12 8.533 -6.473 4.736 1.00 0.00 N ATOM 173 CZ ARG A 12 8.996 -6.415 5.954 1.00 0.00 C ATOM 174 NH1 ARG A 12 9.542 -5.304 6.369 1.00 0.00 N ATOM 175 NH2 ARG A 12 8.902 -7.471 6.714 1.00 0.00 N ATOM 0 H ARG A 12 6.711 -3.904 1.007 1.00 0.00 H new ATOM 0 HA ARG A 12 8.244 -3.037 3.199 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.701 -5.354 1.223 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.403 -5.261 2.826 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.381 -5.019 2.529 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.115 -6.608 2.441 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.477 -4.624 4.753 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.448 -6.043 4.793 1.00 0.00 H new ATOM 0 HE ARG A 12 8.969 -7.087 4.048 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.601 -4.500 5.744 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.910 -5.240 7.318 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.472 -8.323 6.353 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.258 -7.445 7.669 1.00 0.00 H new ATOM 189 N GLU A 13 9.819 -2.923 0.344 1.00 0.00 N ATOM 190 CA GLU A 13 11.036 -2.370 -0.289 1.00 0.00 C ATOM 191 C GLU A 13 11.131 -0.866 -0.067 1.00 0.00 C ATOM 192 O GLU A 13 12.174 -0.354 0.288 1.00 0.00 O ATOM 193 CB GLU A 13 10.961 -2.647 -1.799 1.00 0.00 C ATOM 194 CG GLU A 13 10.952 -4.160 -2.030 1.00 0.00 C ATOM 195 CD GLU A 13 10.519 -4.450 -3.468 1.00 0.00 C ATOM 196 OE1 GLU A 13 10.823 -3.615 -4.304 1.00 0.00 O ATOM 197 OE2 GLU A 13 9.907 -5.489 -3.650 1.00 0.00 O ATOM 0 H GLU A 13 9.142 -3.339 -0.296 1.00 0.00 H new ATOM 0 HA GLU A 13 11.914 -2.840 0.154 1.00 0.00 H new ATOM 0 HB2 GLU A 13 10.062 -2.197 -2.220 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.812 -2.194 -2.307 1.00 0.00 H new ATOM 0 HG2 GLU A 13 11.944 -4.573 -1.846 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.271 -4.642 -1.329 1.00 0.00 H new ATOM 204 N LYS A 14 10.037 -0.182 -0.276 1.00 0.00 N ATOM 205 CA LYS A 14 10.048 1.293 -0.081 1.00 0.00 C ATOM 206 C LYS A 14 9.967 1.654 1.399 1.00 0.00 C ATOM 207 O LYS A 14 10.146 2.798 1.769 1.00 0.00 O ATOM 208 CB LYS A 14 8.824 1.887 -0.807 1.00 0.00 C ATOM 209 CG LYS A 14 9.013 1.764 -2.337 1.00 0.00 C ATOM 210 CD LYS A 14 9.855 2.942 -2.855 1.00 0.00 C ATOM 211 CE LYS A 14 9.912 2.885 -4.381 1.00 0.00 C ATOM 212 NZ LYS A 14 10.723 4.014 -4.911 1.00 0.00 N ATOM 0 H LYS A 14 9.145 -0.579 -0.571 1.00 0.00 H new ATOM 0 HA LYS A 14 10.978 1.695 -0.482 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.918 1.364 -0.500 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.698 2.934 -0.530 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.504 0.821 -2.577 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.042 1.753 -2.833 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.419 3.887 -2.530 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.862 2.896 -2.439 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.344 1.937 -4.700 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.903 2.929 -4.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.753 3.962 -5.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.294 4.916 -4.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.690 3.954 -4.533 1.00 0.00 H new ATOM 226 N GLY A 15 9.699 0.674 2.221 1.00 0.00 N ATOM 227 CA GLY A 15 9.606 0.950 3.688 1.00 0.00 C ATOM 228 C GLY A 15 8.217 1.485 4.057 1.00 0.00 C ATOM 229 O GLY A 15 7.956 1.794 5.201 1.00 0.00 O ATOM 0 H GLY A 15 9.542 -0.296 1.946 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.809 0.037 4.248 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.367 1.675 3.975 1.00 0.00 H new ATOM 233 N VAL A 16 7.353 1.584 3.080 1.00 0.00 N ATOM 234 CA VAL A 16 5.988 2.096 3.370 1.00 0.00 C ATOM 235 C VAL A 16 5.161 1.035 4.092 1.00 0.00 C ATOM 236 O VAL A 16 5.098 -0.102 3.668 1.00 0.00 O ATOM 237 CB VAL A 16 5.303 2.457 2.033 1.00 0.00 C ATOM 238 CG1 VAL A 16 3.822 2.770 2.283 1.00 0.00 C ATOM 239 CG2 VAL A 16 5.982 3.697 1.443 1.00 0.00 C ATOM 0 H VAL A 16 7.533 1.335 2.107 1.00 0.00 H new ATOM 0 HA VAL A 16 6.061 2.975 4.011 1.00 0.00 H new ATOM 0 HB VAL A 16 5.388 1.619 1.342 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.340 3.025 1.339 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.334 1.897 2.716 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.739 3.611 2.971 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.504 3.959 0.499 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.888 4.530 2.140 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.037 3.486 1.270 1.00 0.00 H new ATOM 249 N ASP A 17 4.541 1.431 5.174 1.00 0.00 N ATOM 250 CA ASP A 17 3.712 0.463 5.943 1.00 0.00 C ATOM 251 C ASP A 17 2.315 0.335 5.342 1.00 0.00 C ATOM 252 O ASP A 17 1.512 1.242 5.425 1.00 0.00 O ATOM 253 CB ASP A 17 3.586 0.978 7.382 1.00 0.00 C ATOM 254 CG ASP A 17 3.010 -0.130 8.265 1.00 0.00 C ATOM 255 OD1 ASP A 17 2.375 -1.002 7.695 1.00 0.00 O ATOM 256 OD2 ASP A 17 3.237 -0.042 9.460 1.00 0.00 O ATOM 0 H ASP A 17 4.574 2.377 5.554 1.00 0.00 H new ATOM 0 HA ASP A 17 4.190 -0.516 5.913 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.562 1.288 7.757 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.940 1.856 7.411 1.00 0.00 H new ATOM 261 N ILE A 18 2.055 -0.800 4.754 1.00 0.00 N ATOM 262 CA ILE A 18 0.722 -1.038 4.132 1.00 0.00 C ATOM 263 C ILE A 18 -0.410 -0.519 5.019 1.00 0.00 C ATOM 264 O ILE A 18 -1.359 0.079 4.550 1.00 0.00 O ATOM 265 CB ILE A 18 0.574 -2.565 3.946 1.00 0.00 C ATOM 266 CG1 ILE A 18 -0.603 -2.880 3.007 1.00 0.00 C ATOM 267 CG2 ILE A 18 0.300 -3.236 5.319 1.00 0.00 C ATOM 268 CD1 ILE A 18 -0.183 -2.679 1.537 1.00 0.00 C ATOM 0 H ILE A 18 2.712 -1.577 4.677 1.00 0.00 H new ATOM 0 HA ILE A 18 0.659 -0.508 3.182 1.00 0.00 H new ATOM 0 HB ILE A 18 1.499 -2.949 3.515 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.935 -3.907 3.160 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.448 -2.233 3.243 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.196 -4.313 5.184 1.00 0.00 H new ATOM 0 HG22 ILE A 18 1.131 -3.034 5.995 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.620 -2.833 5.744 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.026 -2.905 0.884 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.126 -1.645 1.385 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.648 -3.344 1.302 1.00 0.00 H new ATOM 280 N ARG A 19 -0.271 -0.765 6.278 1.00 0.00 N ATOM 281 CA ARG A 19 -1.306 -0.317 7.255 1.00 0.00 C ATOM 282 C ARG A 19 -1.714 1.155 7.060 1.00 0.00 C ATOM 283 O ARG A 19 -2.869 1.453 6.824 1.00 0.00 O ATOM 284 CB ARG A 19 -0.715 -0.477 8.676 1.00 0.00 C ATOM 285 CG ARG A 19 -1.862 -0.510 9.715 1.00 0.00 C ATOM 286 CD ARG A 19 -2.426 -1.946 9.843 1.00 0.00 C ATOM 287 NE ARG A 19 -1.722 -2.644 10.958 1.00 0.00 N ATOM 288 CZ ARG A 19 -0.449 -2.910 10.849 1.00 0.00 C ATOM 289 NH1 ARG A 19 -0.029 -3.569 9.802 1.00 0.00 N ATOM 290 NH2 ARG A 19 0.361 -2.511 11.791 1.00 0.00 N ATOM 0 H ARG A 19 0.520 -1.262 6.687 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.198 -0.925 7.104 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.130 -1.395 8.736 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.037 0.348 8.894 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.496 -0.168 10.683 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.655 0.175 9.414 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.498 -1.914 10.036 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.286 -2.491 8.909 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.232 -2.911 11.800 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.693 -3.867 9.087 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.962 -3.786 9.700 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.004 -2.001 12.595 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.359 -2.710 11.723 1.00 0.00 H new ATOM 304 N LEU A 20 -0.761 2.039 7.163 1.00 0.00 N ATOM 305 CA LEU A 20 -1.070 3.485 6.993 1.00 0.00 C ATOM 306 C LEU A 20 -1.644 3.817 5.616 1.00 0.00 C ATOM 307 O LEU A 20 -2.247 4.857 5.438 1.00 0.00 O ATOM 308 CB LEU A 20 0.234 4.282 7.175 1.00 0.00 C ATOM 309 CG LEU A 20 0.921 3.864 8.484 1.00 0.00 C ATOM 310 CD1 LEU A 20 2.260 4.600 8.592 1.00 0.00 C ATOM 311 CD2 LEU A 20 0.032 4.246 9.681 1.00 0.00 C ATOM 0 H LEU A 20 0.217 1.823 7.357 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.824 3.747 7.735 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.900 4.104 6.331 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.019 5.350 7.192 1.00 0.00 H new ATOM 0 HG LEU A 20 1.083 2.786 8.488 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.759 4.313 9.517 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.890 4.336 7.743 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.085 5.676 8.593 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.522 3.948 10.608 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.129 5.324 9.686 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.928 3.737 9.598 1.00 0.00 H new ATOM 323 N VAL A 21 -1.459 2.949 4.669 1.00 0.00 N ATOM 324 CA VAL A 21 -2.005 3.246 3.313 1.00 0.00 C ATOM 325 C VAL A 21 -3.526 3.163 3.289 1.00 0.00 C ATOM 326 O VAL A 21 -4.117 2.289 3.891 1.00 0.00 O ATOM 327 CB VAL A 21 -1.437 2.232 2.308 1.00 0.00 C ATOM 328 CG1 VAL A 21 -1.740 2.719 0.884 1.00 0.00 C ATOM 329 CG2 VAL A 21 0.081 2.132 2.488 1.00 0.00 C ATOM 0 H VAL A 21 -0.964 2.062 4.766 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.713 4.262 3.047 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.891 1.255 2.475 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.341 2.006 0.163 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.818 2.805 0.751 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.276 3.693 0.726 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.485 1.413 1.776 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.533 3.108 2.314 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.306 1.803 3.503 1.00 0.00 H new ATOM 339 N GLN A 22 -4.134 4.092 2.579 1.00 0.00 N ATOM 340 CA GLN A 22 -5.614 4.110 2.481 1.00 0.00 C ATOM 341 C GLN A 22 -6.060 4.601 1.098 1.00 0.00 C ATOM 342 O GLN A 22 -6.424 5.749 0.930 1.00 0.00 O ATOM 343 CB GLN A 22 -6.125 5.090 3.546 1.00 0.00 C ATOM 344 CG GLN A 22 -7.635 4.886 3.764 1.00 0.00 C ATOM 345 CD GLN A 22 -8.411 5.472 2.581 1.00 0.00 C ATOM 346 OE1 GLN A 22 -8.680 4.798 1.607 1.00 0.00 O ATOM 347 NE2 GLN A 22 -8.787 6.722 2.624 1.00 0.00 N ATOM 0 H GLN A 22 -3.658 4.835 2.067 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.011 3.106 2.631 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.589 4.935 4.482 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.929 6.116 3.233 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -7.857 3.824 3.867 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -7.947 5.368 4.691 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.564 7.294 3.439 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.303 7.126 1.843 1.00 0.00 H new ATOM 356 N GLY A 23 -6.010 3.721 0.125 1.00 0.00 N ATOM 357 CA GLY A 23 -6.432 4.119 -1.263 1.00 0.00 C ATOM 358 C GLY A 23 -7.876 3.689 -1.500 1.00 0.00 C ATOM 359 O GLY A 23 -8.802 4.361 -1.085 1.00 0.00 O ATOM 0 H GLY A 23 -5.700 2.755 0.227 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.338 5.198 -1.388 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.778 3.654 -2.001 1.00 0.00 H new ATOM 363 N THR A 24 -8.046 2.578 -2.166 1.00 0.00 N ATOM 364 CA THR A 24 -9.409 2.094 -2.432 1.00 0.00 C ATOM 365 C THR A 24 -9.959 1.414 -1.182 1.00 0.00 C ATOM 366 O THR A 24 -11.118 1.548 -0.849 1.00 0.00 O ATOM 367 CB THR A 24 -9.317 1.073 -3.567 1.00 0.00 C ATOM 368 OG1 THR A 24 -8.057 0.466 -3.401 1.00 0.00 O ATOM 369 CG2 THR A 24 -9.231 1.771 -4.936 1.00 0.00 C ATOM 0 H THR A 24 -7.294 1.994 -2.532 1.00 0.00 H new ATOM 0 HA THR A 24 -10.068 2.919 -2.703 1.00 0.00 H new ATOM 0 HB THR A 24 -10.178 0.405 -3.538 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.462 0.744 -4.128 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.167 1.020 -5.724 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.120 2.382 -5.089 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.345 2.405 -4.966 1.00 0.00 H new ATOM 377 N GLY A 25 -9.098 0.693 -0.517 1.00 0.00 N ATOM 378 CA GLY A 25 -9.519 -0.016 0.718 1.00 0.00 C ATOM 379 C GLY A 25 -8.291 -0.591 1.432 1.00 0.00 C ATOM 380 O GLY A 25 -7.611 -1.442 0.898 1.00 0.00 O ATOM 0 H GLY A 25 -8.120 0.566 -0.778 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.047 0.670 1.380 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.214 -0.818 0.469 1.00 0.00 H new ATOM 384 N LYS A 26 -8.028 -0.107 2.625 1.00 0.00 N ATOM 385 CA LYS A 26 -6.849 -0.621 3.378 1.00 0.00 C ATOM 386 C LYS A 26 -7.117 -2.020 3.925 1.00 0.00 C ATOM 387 O LYS A 26 -6.721 -2.351 5.025 1.00 0.00 O ATOM 388 CB LYS A 26 -6.567 0.329 4.558 1.00 0.00 C ATOM 389 CG LYS A 26 -7.799 0.387 5.471 1.00 0.00 C ATOM 390 CD LYS A 26 -7.585 1.471 6.536 1.00 0.00 C ATOM 391 CE LYS A 26 -8.653 1.332 7.630 1.00 0.00 C ATOM 392 NZ LYS A 26 -8.304 0.224 8.564 1.00 0.00 N ATOM 0 H LYS A 26 -8.574 0.612 3.100 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.994 -0.670 2.703 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.700 -0.019 5.120 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.328 1.326 4.188 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.691 0.607 4.885 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.960 -0.580 5.946 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.590 1.377 6.971 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.642 2.460 6.081 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.739 2.267 8.183 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.625 1.139 7.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.950 0.241 9.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.393 -0.687 8.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.325 0.344 8.895 1.00 0.00 H new ATOM 406 N ASN A 27 -7.791 -2.812 3.133 1.00 0.00 N ATOM 407 CA ASN A 27 -8.121 -4.212 3.549 1.00 0.00 C ATOM 408 C ASN A 27 -7.447 -5.202 2.604 1.00 0.00 C ATOM 409 O ASN A 27 -6.764 -4.810 1.687 1.00 0.00 O ATOM 410 CB ASN A 27 -9.651 -4.378 3.452 1.00 0.00 C ATOM 411 CG ASN A 27 -10.036 -5.819 3.788 1.00 0.00 C ATOM 412 OD1 ASN A 27 -10.070 -6.679 2.928 1.00 0.00 O ATOM 413 ND2 ASN A 27 -10.332 -6.126 5.021 1.00 0.00 N ATOM 0 H ASN A 27 -8.131 -2.549 2.208 1.00 0.00 H new ATOM 0 HA ASN A 27 -7.772 -4.401 4.564 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -10.145 -3.690 4.138 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -9.991 -4.125 2.448 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.590 -7.083 5.260 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -10.305 -5.409 5.746 1.00 0.00 H new ATOM 420 N GLY A 28 -7.648 -6.467 2.833 1.00 0.00 N ATOM 421 CA GLY A 28 -7.010 -7.474 1.935 1.00 0.00 C ATOM 422 C GLY A 28 -7.237 -7.093 0.466 1.00 0.00 C ATOM 423 O GLY A 28 -6.587 -7.607 -0.422 1.00 0.00 O ATOM 0 H GLY A 28 -8.217 -6.847 3.590 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.941 -7.532 2.142 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.427 -8.462 2.131 1.00 0.00 H new ATOM 427 N ARG A 29 -8.163 -6.187 0.246 1.00 0.00 N ATOM 428 CA ARG A 29 -8.463 -5.743 -1.153 1.00 0.00 C ATOM 429 C ARG A 29 -7.701 -4.475 -1.513 1.00 0.00 C ATOM 430 O ARG A 29 -8.211 -3.618 -2.207 1.00 0.00 O ATOM 431 CB ARG A 29 -9.971 -5.454 -1.252 1.00 0.00 C ATOM 432 CG ARG A 29 -10.756 -6.650 -0.694 1.00 0.00 C ATOM 433 CD ARG A 29 -10.371 -7.921 -1.461 1.00 0.00 C ATOM 434 NE ARG A 29 -10.236 -7.598 -2.910 1.00 0.00 N ATOM 435 CZ ARG A 29 -11.310 -7.441 -3.637 1.00 0.00 C ATOM 436 NH1 ARG A 29 -12.266 -8.324 -3.547 1.00 0.00 N ATOM 437 NH2 ARG A 29 -11.394 -6.402 -4.423 1.00 0.00 N ATOM 0 H ARG A 29 -8.721 -5.738 0.972 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.159 -6.531 -1.842 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.217 -4.551 -0.694 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.251 -5.273 -2.290 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.542 -6.775 0.368 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.827 -6.469 -0.784 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.433 -8.322 -1.077 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -11.129 -8.691 -1.317 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.312 -7.500 -3.331 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -12.167 -9.120 -2.917 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.112 -8.218 -4.107 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.629 -5.729 -4.462 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.225 -6.263 -4.998 1.00 0.00 H new ATOM 451 N VAL A 30 -6.495 -4.379 -1.042 1.00 0.00 N ATOM 452 CA VAL A 30 -5.689 -3.168 -1.357 1.00 0.00 C ATOM 453 C VAL A 30 -5.290 -3.202 -2.835 1.00 0.00 C ATOM 454 O VAL A 30 -5.211 -4.260 -3.427 1.00 0.00 O ATOM 455 CB VAL A 30 -4.415 -3.166 -0.444 1.00 0.00 C ATOM 456 CG1 VAL A 30 -3.269 -2.379 -1.115 1.00 0.00 C ATOM 457 CG2 VAL A 30 -4.755 -2.492 0.898 1.00 0.00 C ATOM 0 H VAL A 30 -6.033 -5.077 -0.458 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.266 -2.262 -1.171 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.098 -4.197 -0.285 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.393 -2.388 -0.467 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -3.019 -2.843 -2.069 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.585 -1.349 -1.284 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.872 -2.488 1.537 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.078 -1.466 0.719 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.556 -3.044 1.390 1.00 0.00 H new ATOM 467 N LEU A 31 -5.044 -2.040 -3.407 1.00 0.00 N ATOM 468 CA LEU A 31 -4.647 -1.996 -4.862 1.00 0.00 C ATOM 469 C LEU A 31 -3.162 -1.680 -5.013 1.00 0.00 C ATOM 470 O LEU A 31 -2.477 -1.401 -4.050 1.00 0.00 O ATOM 471 CB LEU A 31 -5.472 -0.866 -5.557 1.00 0.00 C ATOM 472 CG LEU A 31 -6.882 -1.376 -5.971 1.00 0.00 C ATOM 473 CD1 LEU A 31 -6.785 -2.247 -7.241 1.00 0.00 C ATOM 474 CD2 LEU A 31 -7.511 -2.192 -4.826 1.00 0.00 C ATOM 0 H LEU A 31 -5.099 -1.134 -2.941 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.843 -2.968 -5.315 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.573 -0.017 -4.881 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.937 -0.510 -6.438 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.514 -0.513 -6.181 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.779 -2.597 -7.519 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.367 -1.656 -8.056 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -6.140 -3.104 -7.046 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.498 -2.543 -5.129 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.876 -3.048 -4.597 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -7.605 -1.563 -3.941 1.00 0.00 H new ATOM 486 N LYS A 32 -2.688 -1.753 -6.228 1.00 0.00 N ATOM 487 CA LYS A 32 -1.259 -1.460 -6.468 1.00 0.00 C ATOM 488 C LYS A 32 -1.053 0.043 -6.438 1.00 0.00 C ATOM 489 O LYS A 32 -0.088 0.534 -5.887 1.00 0.00 O ATOM 490 CB LYS A 32 -0.878 -2.008 -7.865 1.00 0.00 C ATOM 491 CG LYS A 32 0.674 -2.016 -8.044 1.00 0.00 C ATOM 492 CD LYS A 32 1.140 -0.710 -8.713 1.00 0.00 C ATOM 493 CE LYS A 32 2.629 -0.823 -9.040 1.00 0.00 C ATOM 494 NZ LYS A 32 3.086 0.372 -9.804 1.00 0.00 N ATOM 0 H LYS A 32 -3.230 -2.002 -7.055 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.638 -1.926 -5.703 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.269 -3.018 -7.985 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.336 -1.394 -8.640 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.158 -2.129 -7.074 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.973 -2.871 -8.651 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.567 -0.528 -9.622 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.963 0.137 -8.050 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.204 -0.915 -8.119 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.812 -1.726 -9.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.099 0.280 -10.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.549 0.443 -10.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.929 1.229 -9.235 1.00 0.00 H new ATOM 508 N GLU A 33 -1.977 0.748 -7.038 1.00 0.00 N ATOM 509 CA GLU A 33 -1.872 2.220 -7.062 1.00 0.00 C ATOM 510 C GLU A 33 -2.157 2.768 -5.673 1.00 0.00 C ATOM 511 O GLU A 33 -2.062 3.954 -5.426 1.00 0.00 O ATOM 512 CB GLU A 33 -2.929 2.760 -8.042 1.00 0.00 C ATOM 513 CG GLU A 33 -2.711 4.260 -8.257 1.00 0.00 C ATOM 514 CD GLU A 33 -3.519 4.716 -9.473 1.00 0.00 C ATOM 515 OE1 GLU A 33 -3.489 3.983 -10.448 1.00 0.00 O ATOM 516 OE2 GLU A 33 -4.123 5.770 -9.357 1.00 0.00 O ATOM 0 H GLU A 33 -2.795 0.361 -7.509 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.872 2.523 -7.372 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.861 2.232 -8.993 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.930 2.580 -7.649 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.020 4.815 -7.371 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.652 4.468 -8.410 1.00 0.00 H new ATOM 523 N ASP A 34 -2.500 1.872 -4.787 1.00 0.00 N ATOM 524 CA ASP A 34 -2.805 2.272 -3.405 1.00 0.00 C ATOM 525 C ASP A 34 -1.532 2.753 -2.704 1.00 0.00 C ATOM 526 O ASP A 34 -1.469 3.860 -2.201 1.00 0.00 O ATOM 527 CB ASP A 34 -3.354 1.009 -2.692 1.00 0.00 C ATOM 528 CG ASP A 34 -4.389 1.387 -1.641 1.00 0.00 C ATOM 529 OD1 ASP A 34 -4.132 2.356 -0.948 1.00 0.00 O ATOM 530 OD2 ASP A 34 -5.386 0.677 -1.592 1.00 0.00 O ATOM 0 H ASP A 34 -2.580 0.873 -4.974 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.528 3.087 -3.382 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.802 0.338 -3.425 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.534 0.466 -2.222 1.00 0.00 H new ATOM 535 N ILE A 35 -0.540 1.903 -2.691 1.00 0.00 N ATOM 536 CA ILE A 35 0.728 2.273 -2.041 1.00 0.00 C ATOM 537 C ILE A 35 1.486 3.290 -2.883 1.00 0.00 C ATOM 538 O ILE A 35 2.111 4.193 -2.361 1.00 0.00 O ATOM 539 CB ILE A 35 1.569 0.998 -1.876 1.00 0.00 C ATOM 540 CG1 ILE A 35 0.644 -0.162 -1.475 1.00 0.00 C ATOM 541 CG2 ILE A 35 2.617 1.249 -0.762 1.00 0.00 C ATOM 542 CD1 ILE A 35 1.443 -1.312 -0.859 1.00 0.00 C ATOM 0 H ILE A 35 -0.563 0.971 -3.105 1.00 0.00 H new ATOM 0 HA ILE A 35 0.527 2.725 -1.070 1.00 0.00 H new ATOM 0 HB ILE A 35 2.074 0.745 -2.808 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.100 0.192 -0.762 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.102 -0.519 -2.351 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.226 0.355 -0.628 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.256 2.085 -1.046 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.106 1.484 0.172 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.765 -2.120 -0.584 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.170 -1.679 -1.584 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.964 -0.957 0.030 1.00 0.00 H new ATOM 554 N ASP A 36 1.425 3.131 -4.175 1.00 0.00 N ATOM 555 CA ASP A 36 2.140 4.091 -5.046 1.00 0.00 C ATOM 556 C ASP A 36 1.758 5.508 -4.653 1.00 0.00 C ATOM 557 O ASP A 36 2.583 6.403 -4.634 1.00 0.00 O ATOM 558 CB ASP A 36 1.705 3.850 -6.495 1.00 0.00 C ATOM 559 CG ASP A 36 2.534 4.734 -7.428 1.00 0.00 C ATOM 560 OD1 ASP A 36 2.339 5.937 -7.347 1.00 0.00 O ATOM 561 OD2 ASP A 36 3.315 4.159 -8.169 1.00 0.00 O ATOM 0 H ASP A 36 0.918 2.388 -4.656 1.00 0.00 H new ATOM 0 HA ASP A 36 3.217 3.957 -4.942 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.839 2.800 -6.757 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.645 4.075 -6.610 1.00 0.00 H new ATOM 566 N ALA A 37 0.500 5.679 -4.344 1.00 0.00 N ATOM 567 CA ALA A 37 0.019 7.016 -3.944 1.00 0.00 C ATOM 568 C ALA A 37 0.564 7.386 -2.569 1.00 0.00 C ATOM 569 O ALA A 37 0.832 8.539 -2.295 1.00 0.00 O ATOM 570 CB ALA A 37 -1.515 6.976 -3.872 1.00 0.00 C ATOM 0 H ALA A 37 -0.209 4.945 -4.354 1.00 0.00 H new ATOM 0 HA ALA A 37 0.357 7.755 -4.671 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.891 7.956 -3.578 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.918 6.711 -4.849 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.826 6.233 -3.138 1.00 0.00 H new ATOM 576 N PHE A 38 0.719 6.393 -1.722 1.00 0.00 N ATOM 577 CA PHE A 38 1.247 6.668 -0.361 1.00 0.00 C ATOM 578 C PHE A 38 2.439 7.601 -0.419 1.00 0.00 C ATOM 579 O PHE A 38 2.377 8.734 0.020 1.00 0.00 O ATOM 580 CB PHE A 38 1.729 5.360 0.255 1.00 0.00 C ATOM 581 CG PHE A 38 2.097 5.618 1.702 1.00 0.00 C ATOM 582 CD1 PHE A 38 1.117 5.652 2.658 1.00 0.00 C ATOM 583 CD2 PHE A 38 3.420 5.796 2.076 1.00 0.00 C ATOM 584 CE1 PHE A 38 1.437 5.850 3.983 1.00 0.00 C ATOM 585 CE2 PHE A 38 3.745 5.997 3.401 1.00 0.00 C ATOM 586 CZ PHE A 38 2.752 6.024 4.355 1.00 0.00 C ATOM 0 H PHE A 38 0.503 5.416 -1.919 1.00 0.00 H new ATOM 0 HA PHE A 38 0.450 7.124 0.226 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.949 4.601 0.192 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.590 4.978 -0.293 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.084 5.522 2.370 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.198 5.777 1.328 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.657 5.869 4.730 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.777 6.133 3.690 1.00 0.00 H new ATOM 0 HZ PHE A 38 3.004 6.181 5.393 1.00 0.00 H new ATOM 596 N LEU A 39 3.509 7.099 -0.965 1.00 0.00 N ATOM 597 CA LEU A 39 4.731 7.921 -1.072 1.00 0.00 C ATOM 598 C LEU A 39 4.585 8.979 -2.164 1.00 0.00 C ATOM 599 O LEU A 39 4.536 10.160 -1.884 1.00 0.00 O ATOM 600 CB LEU A 39 5.901 6.980 -1.425 1.00 0.00 C ATOM 601 CG LEU A 39 7.210 7.786 -1.563 1.00 0.00 C ATOM 602 CD1 LEU A 39 7.511 8.532 -0.244 1.00 0.00 C ATOM 603 CD2 LEU A 39 8.356 6.814 -1.871 1.00 0.00 C ATOM 0 H LEU A 39 3.585 6.154 -1.340 1.00 0.00 H new ATOM 0 HA LEU A 39 4.909 8.435 -0.127 1.00 0.00 H new ATOM 0 HB2 LEU A 39 6.013 6.221 -0.651 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.688 6.456 -2.357 1.00 0.00 H new ATOM 0 HG LEU A 39 7.108 8.515 -2.367 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.436 9.098 -0.349 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.692 9.214 -0.017 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.618 7.810 0.566 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.288 7.370 -1.971 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.449 6.093 -1.059 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.146 6.287 -2.802 1.00 0.00 H new