USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=4 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 -92:sc= 0.398 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.341 X(o=-0.34,f=0) USER MOD Single : A 24 THR OG1 : rot -120:sc= -0.378 USER MOD Single : A 26 LYS NZ :NH3+ 159:sc= -0.039 (180deg=-0.546) USER MOD Single : A 27 ASN : amide:sc= -6.6! C(o=-6.6!,f=-18!) USER MOD Single : A 32 LYS NZ :NH3+ -166:sc=-0.00668 (180deg=-0.156) USER MOD ----------------------------------------------------------------- ATOM 72 N VAL A 7 2.289 -7.263 -3.737 1.00 0.00 N ATOM 73 CA VAL A 7 1.808 -5.905 -3.359 1.00 0.00 C ATOM 74 C VAL A 7 2.481 -5.431 -2.070 1.00 0.00 C ATOM 75 O VAL A 7 3.130 -4.410 -2.047 1.00 0.00 O ATOM 76 CB VAL A 7 0.274 -5.988 -3.144 1.00 0.00 C ATOM 77 CG1 VAL A 7 -0.231 -4.722 -2.439 1.00 0.00 C ATOM 78 CG2 VAL A 7 -0.415 -6.100 -4.507 1.00 0.00 C ATOM 0 HA VAL A 7 2.053 -5.194 -4.148 1.00 0.00 H new ATOM 0 HB VAL A 7 0.047 -6.859 -2.529 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.309 -4.792 -2.294 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.260 -4.624 -1.471 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.003 -3.849 -3.051 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.494 -6.159 -4.365 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.175 -5.223 -5.109 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.067 -6.997 -5.018 1.00 0.00 H new ATOM 88 N ARG A 8 2.315 -6.183 -1.021 1.00 0.00 N ATOM 89 CA ARG A 8 2.940 -5.780 0.262 1.00 0.00 C ATOM 90 C ARG A 8 4.460 -5.710 0.147 1.00 0.00 C ATOM 91 O ARG A 8 5.085 -4.832 0.707 1.00 0.00 O ATOM 92 CB ARG A 8 2.578 -6.819 1.330 1.00 0.00 C ATOM 93 CG ARG A 8 2.907 -6.245 2.710 1.00 0.00 C ATOM 94 CD ARG A 8 2.897 -7.379 3.735 1.00 0.00 C ATOM 95 NE ARG A 8 1.588 -8.104 3.644 1.00 0.00 N ATOM 96 CZ ARG A 8 0.611 -7.791 4.458 1.00 0.00 C ATOM 97 NH1 ARG A 8 0.840 -7.784 5.744 1.00 0.00 N ATOM 98 NH2 ARG A 8 -0.557 -7.495 3.959 1.00 0.00 N ATOM 0 H ARG A 8 1.779 -7.050 -0.997 1.00 0.00 H new ATOM 0 HA ARG A 8 2.569 -4.790 0.529 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.519 -7.070 1.269 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.134 -7.741 1.163 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.883 -5.761 2.694 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.178 -5.483 2.984 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.722 -8.066 3.546 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.038 -6.980 4.740 1.00 0.00 H new ATOM 0 HE ARG A 8 1.459 -8.840 2.949 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.767 -8.020 6.098 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.092 -7.543 6.394 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.699 -7.510 2.949 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.329 -7.249 4.579 1.00 0.00 H new ATOM 112 N LYS A 9 5.032 -6.634 -0.576 1.00 0.00 N ATOM 113 CA LYS A 9 6.500 -6.623 -0.727 1.00 0.00 C ATOM 114 C LYS A 9 6.966 -5.300 -1.299 1.00 0.00 C ATOM 115 O LYS A 9 7.947 -4.740 -0.851 1.00 0.00 O ATOM 116 CB LYS A 9 6.884 -7.746 -1.695 1.00 0.00 C ATOM 117 CG LYS A 9 6.269 -9.074 -1.223 1.00 0.00 C ATOM 118 CD LYS A 9 6.658 -9.337 0.245 1.00 0.00 C ATOM 119 CE LYS A 9 6.524 -10.833 0.545 1.00 0.00 C ATOM 120 NZ LYS A 9 6.885 -11.111 1.962 1.00 0.00 N ATOM 0 H LYS A 9 4.545 -7.387 -1.062 1.00 0.00 H new ATOM 0 HA LYS A 9 6.968 -6.765 0.247 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.533 -7.509 -2.699 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.969 -7.836 -1.750 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.184 -9.038 -1.320 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.618 -9.892 -1.853 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.681 -9.008 0.426 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.016 -8.762 0.912 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.502 -11.159 0.352 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.171 -11.404 -0.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.790 -12.129 2.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.868 -10.818 2.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.250 -10.581 2.592 1.00 0.00 H new ATOM 134 N TYR A 10 6.258 -4.818 -2.279 1.00 0.00 N ATOM 135 CA TYR A 10 6.651 -3.537 -2.881 1.00 0.00 C ATOM 136 C TYR A 10 6.728 -2.468 -1.796 1.00 0.00 C ATOM 137 O TYR A 10 7.680 -1.717 -1.716 1.00 0.00 O ATOM 138 CB TYR A 10 5.579 -3.170 -3.929 1.00 0.00 C ATOM 139 CG TYR A 10 5.585 -1.669 -4.186 1.00 0.00 C ATOM 140 CD1 TYR A 10 4.818 -0.837 -3.409 1.00 0.00 C ATOM 141 CD2 TYR A 10 6.356 -1.134 -5.186 1.00 0.00 C ATOM 142 CE1 TYR A 10 4.812 0.514 -3.624 1.00 0.00 C ATOM 143 CE2 TYR A 10 6.355 0.227 -5.412 1.00 0.00 C ATOM 144 CZ TYR A 10 5.581 1.065 -4.631 1.00 0.00 C ATOM 145 OH TYR A 10 5.578 2.428 -4.854 1.00 0.00 O ATOM 0 H TYR A 10 5.431 -5.259 -2.681 1.00 0.00 H new ATOM 0 HA TYR A 10 7.630 -3.609 -3.356 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.771 -3.706 -4.859 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.595 -3.482 -3.578 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.212 -1.254 -2.618 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.966 -1.781 -5.799 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.203 1.154 -3.003 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.962 0.640 -6.204 1.00 0.00 H new ATOM 0 HH TYR A 10 4.891 2.650 -5.516 1.00 0.00 H new ATOM 155 N ALA A 11 5.720 -2.424 -0.990 1.00 0.00 N ATOM 156 CA ALA A 11 5.695 -1.428 0.093 1.00 0.00 C ATOM 157 C ALA A 11 6.963 -1.523 0.918 1.00 0.00 C ATOM 158 O ALA A 11 7.609 -0.533 1.199 1.00 0.00 O ATOM 159 CB ALA A 11 4.476 -1.730 0.991 1.00 0.00 C ATOM 0 H ALA A 11 4.908 -3.039 -1.036 1.00 0.00 H new ATOM 0 HA ALA A 11 5.626 -0.424 -0.326 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.434 -1.005 1.804 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.563 -1.665 0.399 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.569 -2.734 1.405 1.00 0.00 H new ATOM 165 N ARG A 12 7.288 -2.719 1.289 1.00 0.00 N ATOM 166 CA ARG A 12 8.505 -2.925 2.094 1.00 0.00 C ATOM 167 C ARG A 12 9.728 -2.461 1.324 1.00 0.00 C ATOM 168 O ARG A 12 10.596 -1.803 1.862 1.00 0.00 O ATOM 169 CB ARG A 12 8.648 -4.431 2.390 1.00 0.00 C ATOM 170 CG ARG A 12 7.484 -4.902 3.298 1.00 0.00 C ATOM 171 CD ARG A 12 7.855 -4.685 4.773 1.00 0.00 C ATOM 172 NE ARG A 12 8.976 -5.604 5.129 1.00 0.00 N ATOM 173 CZ ARG A 12 8.723 -6.864 5.359 1.00 0.00 C ATOM 174 NH1 ARG A 12 7.824 -7.174 6.255 1.00 0.00 N ATOM 175 NH2 ARG A 12 9.379 -7.771 4.690 1.00 0.00 N ATOM 0 H ARG A 12 6.761 -3.564 1.068 1.00 0.00 H new ATOM 0 HA ARG A 12 8.427 -2.354 3.019 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.645 -4.996 1.458 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.603 -4.626 2.878 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.576 -4.350 3.057 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.273 -5.956 3.118 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.150 -3.649 4.939 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.992 -4.877 5.411 1.00 0.00 H new ATOM 0 HE ARG A 12 9.931 -5.251 5.192 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.333 -6.437 6.761 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.613 -8.153 6.448 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.076 -7.491 4.000 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.195 -8.760 4.856 1.00 0.00 H new ATOM 189 N GLU A 13 9.774 -2.811 0.067 1.00 0.00 N ATOM 190 CA GLU A 13 10.930 -2.402 -0.762 1.00 0.00 C ATOM 191 C GLU A 13 11.072 -0.887 -0.776 1.00 0.00 C ATOM 192 O GLU A 13 12.159 -0.366 -0.923 1.00 0.00 O ATOM 193 CB GLU A 13 10.690 -2.894 -2.202 1.00 0.00 C ATOM 194 CG GLU A 13 10.833 -4.415 -2.241 1.00 0.00 C ATOM 195 CD GLU A 13 12.299 -4.792 -2.013 1.00 0.00 C ATOM 196 OE1 GLU A 13 13.091 -4.420 -2.863 1.00 0.00 O ATOM 197 OE2 GLU A 13 12.544 -5.427 -1.000 1.00 0.00 O ATOM 0 H GLU A 13 9.062 -3.360 -0.415 1.00 0.00 H new ATOM 0 HA GLU A 13 11.841 -2.834 -0.347 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.696 -2.601 -2.539 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.406 -2.431 -2.882 1.00 0.00 H new ATOM 0 HG2 GLU A 13 10.205 -4.870 -1.475 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.492 -4.799 -3.202 1.00 0.00 H new ATOM 204 N LYS A 14 9.963 -0.204 -0.620 1.00 0.00 N ATOM 205 CA LYS A 14 10.003 1.295 -0.618 1.00 0.00 C ATOM 206 C LYS A 14 9.928 1.834 0.809 1.00 0.00 C ATOM 207 O LYS A 14 10.148 3.005 1.045 1.00 0.00 O ATOM 208 CB LYS A 14 8.779 1.815 -1.407 1.00 0.00 C ATOM 209 CG LYS A 14 8.782 1.226 -2.840 1.00 0.00 C ATOM 210 CD LYS A 14 9.677 2.085 -3.768 1.00 0.00 C ATOM 211 CE LYS A 14 9.015 3.457 -4.045 1.00 0.00 C ATOM 212 NZ LYS A 14 9.382 3.938 -5.405 1.00 0.00 N ATOM 0 H LYS A 14 9.038 -0.615 -0.495 1.00 0.00 H new ATOM 0 HA LYS A 14 10.936 1.629 -1.073 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.859 1.536 -0.893 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.801 2.904 -1.453 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.147 0.199 -2.819 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.765 1.194 -3.231 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.653 2.233 -3.306 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.845 1.560 -4.708 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.932 3.370 -3.962 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.335 4.182 -3.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.932 4.859 -5.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.415 4.039 -5.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.055 3.252 -6.116 1.00 0.00 H new ATOM 226 N GLY A 15 9.616 0.965 1.738 1.00 0.00 N ATOM 227 CA GLY A 15 9.522 1.409 3.163 1.00 0.00 C ATOM 228 C GLY A 15 8.148 2.021 3.449 1.00 0.00 C ATOM 229 O GLY A 15 8.040 3.190 3.764 1.00 0.00 O ATOM 0 H GLY A 15 9.424 -0.023 1.574 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.693 0.561 3.826 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.302 2.140 3.374 1.00 0.00 H new ATOM 233 N VAL A 16 7.123 1.214 3.331 1.00 0.00 N ATOM 234 CA VAL A 16 5.739 1.720 3.590 1.00 0.00 C ATOM 235 C VAL A 16 4.890 0.624 4.229 1.00 0.00 C ATOM 236 O VAL A 16 4.849 -0.491 3.750 1.00 0.00 O ATOM 237 CB VAL A 16 5.102 2.118 2.238 1.00 0.00 C ATOM 238 CG1 VAL A 16 3.616 2.431 2.447 1.00 0.00 C ATOM 239 CG2 VAL A 16 5.802 3.367 1.689 1.00 0.00 C ATOM 0 H VAL A 16 7.184 0.230 3.068 1.00 0.00 H new ATOM 0 HA VAL A 16 5.785 2.576 4.264 1.00 0.00 H new ATOM 0 HB VAL A 16 5.211 1.295 1.532 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.166 2.712 1.495 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.110 1.550 2.842 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.514 3.255 3.154 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.353 3.647 0.736 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.691 4.188 2.398 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.861 3.156 1.542 1.00 0.00 H new ATOM 249 N ASP A 17 4.228 0.962 5.307 1.00 0.00 N ATOM 250 CA ASP A 17 3.372 -0.048 5.994 1.00 0.00 C ATOM 251 C ASP A 17 1.973 -0.067 5.388 1.00 0.00 C ATOM 252 O ASP A 17 1.282 0.930 5.380 1.00 0.00 O ATOM 253 CB ASP A 17 3.262 0.339 7.472 1.00 0.00 C ATOM 254 CG ASP A 17 2.630 -0.816 8.251 1.00 0.00 C ATOM 255 OD1 ASP A 17 1.897 -1.557 7.618 1.00 0.00 O ATOM 256 OD2 ASP A 17 2.915 -0.888 9.434 1.00 0.00 O ATOM 0 H ASP A 17 4.244 1.887 5.737 1.00 0.00 H new ATOM 0 HA ASP A 17 3.819 -1.035 5.879 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.249 0.567 7.874 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.658 1.240 7.580 1.00 0.00 H new ATOM 261 N ILE A 18 1.585 -1.212 4.900 1.00 0.00 N ATOM 262 CA ILE A 18 0.238 -1.342 4.285 1.00 0.00 C ATOM 263 C ILE A 18 -0.843 -0.680 5.141 1.00 0.00 C ATOM 264 O ILE A 18 -1.706 0.014 4.639 1.00 0.00 O ATOM 265 CB ILE A 18 -0.058 -2.857 4.134 1.00 0.00 C ATOM 266 CG1 ILE A 18 -1.166 -3.086 3.081 1.00 0.00 C ATOM 267 CG2 ILE A 18 -0.533 -3.449 5.495 1.00 0.00 C ATOM 268 CD1 ILE A 18 -0.555 -3.104 1.667 1.00 0.00 C ATOM 0 H ILE A 18 2.145 -2.064 4.901 1.00 0.00 H new ATOM 0 HA ILE A 18 0.229 -0.838 3.318 1.00 0.00 H new ATOM 0 HB ILE A 18 0.859 -3.352 3.815 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.676 -4.029 3.277 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.915 -2.297 3.152 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.738 -4.513 5.377 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.247 -3.310 6.244 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.440 -2.938 5.817 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.343 -3.266 0.932 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.066 -2.150 1.470 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.177 -3.909 1.597 1.00 0.00 H new ATOM 280 N ARG A 19 -0.768 -0.915 6.408 1.00 0.00 N ATOM 281 CA ARG A 19 -1.770 -0.324 7.339 1.00 0.00 C ATOM 282 C ARG A 19 -1.961 1.179 7.111 1.00 0.00 C ATOM 283 O ARG A 19 -3.054 1.630 6.824 1.00 0.00 O ATOM 284 CB ARG A 19 -1.271 -0.532 8.778 1.00 0.00 C ATOM 285 CG ARG A 19 -2.407 -0.218 9.754 1.00 0.00 C ATOM 286 CD ARG A 19 -1.897 -0.380 11.187 1.00 0.00 C ATOM 287 NE ARG A 19 -0.738 0.532 11.396 1.00 0.00 N ATOM 288 CZ ARG A 19 -0.095 0.500 12.531 1.00 0.00 C ATOM 289 NH1 ARG A 19 0.469 -0.618 12.903 1.00 0.00 N ATOM 290 NH2 ARG A 19 -0.032 1.585 13.252 1.00 0.00 N ATOM 0 H ARG A 19 -0.054 -1.494 6.850 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.726 -0.816 7.161 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.932 -1.559 8.913 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.416 0.114 8.976 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.768 0.798 9.596 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.250 -0.886 9.577 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.691 -0.149 11.897 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.600 -1.413 11.366 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.450 1.175 10.659 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.402 -1.445 12.310 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.976 -0.664 13.787 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.481 2.441 12.926 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.467 1.578 14.142 1.00 0.00 H new ATOM 304 N LEU A 20 -0.896 1.922 7.237 1.00 0.00 N ATOM 305 CA LEU A 20 -0.993 3.392 7.036 1.00 0.00 C ATOM 306 C LEU A 20 -1.644 3.745 5.705 1.00 0.00 C ATOM 307 O LEU A 20 -2.276 4.776 5.581 1.00 0.00 O ATOM 308 CB LEU A 20 0.426 3.978 7.051 1.00 0.00 C ATOM 309 CG LEU A 20 1.122 3.616 8.373 1.00 0.00 C ATOM 310 CD1 LEU A 20 2.603 4.004 8.273 1.00 0.00 C ATOM 311 CD2 LEU A 20 0.471 4.384 9.541 1.00 0.00 C ATOM 0 H LEU A 20 0.034 1.574 7.470 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.609 3.803 7.835 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.999 3.590 6.209 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.384 5.061 6.936 1.00 0.00 H new ATOM 0 HG LEU A 20 1.024 2.546 8.555 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.109 3.752 9.205 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.067 3.460 7.450 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.687 5.076 8.093 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.971 4.121 10.473 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.565 5.456 9.369 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.584 4.119 9.608 1.00 0.00 H new ATOM 323 N VAL A 21 -1.482 2.897 4.736 1.00 0.00 N ATOM 324 CA VAL A 21 -2.093 3.195 3.415 1.00 0.00 C ATOM 325 C VAL A 21 -3.613 3.107 3.474 1.00 0.00 C ATOM 326 O VAL A 21 -4.171 2.229 4.100 1.00 0.00 O ATOM 327 CB VAL A 21 -1.567 2.185 2.385 1.00 0.00 C ATOM 328 CG1 VAL A 21 -1.957 2.655 0.976 1.00 0.00 C ATOM 329 CG2 VAL A 21 -0.042 2.125 2.483 1.00 0.00 C ATOM 0 H VAL A 21 -0.961 2.022 4.797 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.823 4.212 3.130 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.993 1.201 2.579 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.587 1.942 0.239 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.042 2.722 0.902 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.519 3.635 0.785 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.342 1.410 1.755 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.375 3.111 2.278 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.246 1.811 3.486 1.00 0.00 H new ATOM 339 N GLN A 22 -4.253 4.039 2.808 1.00 0.00 N ATOM 340 CA GLN A 22 -5.736 4.067 2.785 1.00 0.00 C ATOM 341 C GLN A 22 -6.232 4.575 1.432 1.00 0.00 C ATOM 342 O GLN A 22 -7.005 5.511 1.364 1.00 0.00 O ATOM 343 CB GLN A 22 -6.186 5.050 3.867 1.00 0.00 C ATOM 344 CG GLN A 22 -6.024 4.401 5.239 1.00 0.00 C ATOM 345 CD GLN A 22 -6.647 5.308 6.303 1.00 0.00 C ATOM 346 OE1 GLN A 22 -7.301 4.850 7.219 1.00 0.00 O ATOM 347 NE2 GLN A 22 -6.468 6.599 6.221 1.00 0.00 N ATOM 0 H GLN A 22 -3.801 4.784 2.278 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.134 3.067 2.955 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.595 5.964 3.812 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -7.226 5.333 3.707 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -6.505 3.423 5.251 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.968 4.239 5.455 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -5.920 6.990 5.455 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -6.876 7.216 6.923 1.00 0.00 H new ATOM 356 N GLY A 23 -5.781 3.949 0.381 1.00 0.00 N ATOM 357 CA GLY A 23 -6.221 4.389 -0.977 1.00 0.00 C ATOM 358 C GLY A 23 -7.702 4.085 -1.203 1.00 0.00 C ATOM 359 O GLY A 23 -8.565 4.741 -0.654 1.00 0.00 O ATOM 0 H GLY A 23 -5.134 3.161 0.400 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.045 5.459 -1.090 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.623 3.885 -1.737 1.00 0.00 H new ATOM 363 N THR A 24 -7.968 3.090 -2.009 1.00 0.00 N ATOM 364 CA THR A 24 -9.373 2.730 -2.284 1.00 0.00 C ATOM 365 C THR A 24 -9.960 1.943 -1.123 1.00 0.00 C ATOM 366 O THR A 24 -10.866 2.397 -0.451 1.00 0.00 O ATOM 367 CB THR A 24 -9.380 1.858 -3.543 1.00 0.00 C ATOM 368 OG1 THR A 24 -8.137 1.188 -3.527 1.00 0.00 O ATOM 369 CG2 THR A 24 -9.331 2.725 -4.811 1.00 0.00 C ATOM 0 H THR A 24 -7.269 2.518 -2.483 1.00 0.00 H new ATOM 0 HA THR A 24 -9.972 3.630 -2.420 1.00 0.00 H new ATOM 0 HB THR A 24 -10.265 1.222 -3.551 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.632 1.417 -4.335 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.337 2.083 -5.692 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.200 3.383 -4.836 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.421 3.326 -4.806 1.00 0.00 H new ATOM 377 N GLY A 25 -9.430 0.771 -0.912 1.00 0.00 N ATOM 378 CA GLY A 25 -9.927 -0.091 0.201 1.00 0.00 C ATOM 379 C GLY A 25 -8.746 -0.753 0.899 1.00 0.00 C ATOM 380 O GLY A 25 -8.130 -1.651 0.359 1.00 0.00 O ATOM 0 H GLY A 25 -8.671 0.370 -1.463 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.494 0.508 0.913 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.605 -0.850 -0.188 1.00 0.00 H new ATOM 384 N LYS A 26 -8.446 -0.292 2.080 1.00 0.00 N ATOM 385 CA LYS A 26 -7.312 -0.883 2.823 1.00 0.00 C ATOM 386 C LYS A 26 -7.501 -2.393 2.979 1.00 0.00 C ATOM 387 O LYS A 26 -8.278 -2.994 2.276 1.00 0.00 O ATOM 388 CB LYS A 26 -7.255 -0.233 4.217 1.00 0.00 C ATOM 389 CG LYS A 26 -8.643 -0.279 4.855 1.00 0.00 C ATOM 390 CD LYS A 26 -8.556 0.273 6.280 1.00 0.00 C ATOM 391 CE LYS A 26 -9.968 0.547 6.798 1.00 0.00 C ATOM 392 NZ LYS A 26 -10.859 -0.613 6.521 1.00 0.00 N ATOM 0 H LYS A 26 -8.937 0.464 2.557 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.387 -0.704 2.275 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.536 -0.758 4.846 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.914 0.799 4.136 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.347 0.309 4.266 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.016 -1.303 4.870 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.049 -0.441 6.929 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.966 1.190 6.293 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.937 0.742 7.870 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.369 1.442 6.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.678 -0.582 7.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.188 -0.570 5.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.334 -1.498 6.673 1.00 0.00 H new ATOM 406 N ASN A 27 -6.764 -2.968 3.885 1.00 0.00 N ATOM 407 CA ASN A 27 -6.870 -4.436 4.120 1.00 0.00 C ATOM 408 C ASN A 27 -6.584 -5.254 2.845 1.00 0.00 C ATOM 409 O ASN A 27 -6.021 -4.761 1.893 1.00 0.00 O ATOM 410 CB ASN A 27 -8.292 -4.763 4.686 1.00 0.00 C ATOM 411 CG ASN A 27 -9.314 -4.985 3.559 1.00 0.00 C ATOM 412 OD1 ASN A 27 -9.339 -6.016 2.922 1.00 0.00 O ATOM 413 ND2 ASN A 27 -10.181 -4.045 3.297 1.00 0.00 N ATOM 0 H ASN A 27 -6.089 -2.483 4.477 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.110 -4.722 4.847 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -8.239 -5.655 5.310 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -8.626 -3.946 5.325 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.873 -4.181 2.560 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -10.166 -3.175 3.829 1.00 0.00 H new ATOM 420 N GLY A 28 -6.983 -6.489 2.872 1.00 0.00 N ATOM 421 CA GLY A 28 -6.757 -7.385 1.692 1.00 0.00 C ATOM 422 C GLY A 28 -7.246 -6.762 0.378 1.00 0.00 C ATOM 423 O GLY A 28 -6.811 -7.155 -0.685 1.00 0.00 O ATOM 0 H GLY A 28 -7.459 -6.927 3.661 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.694 -7.610 1.610 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.272 -8.332 1.855 1.00 0.00 H new ATOM 427 N ARG A 29 -8.136 -5.808 0.464 1.00 0.00 N ATOM 428 CA ARG A 29 -8.648 -5.168 -0.798 1.00 0.00 C ATOM 429 C ARG A 29 -7.811 -3.961 -1.215 1.00 0.00 C ATOM 430 O ARG A 29 -8.337 -2.968 -1.679 1.00 0.00 O ATOM 431 CB ARG A 29 -10.103 -4.716 -0.567 1.00 0.00 C ATOM 432 CG ARG A 29 -10.946 -5.917 -0.089 1.00 0.00 C ATOM 433 CD ARG A 29 -10.875 -7.054 -1.127 1.00 0.00 C ATOM 434 NE ARG A 29 -12.086 -7.933 -0.976 1.00 0.00 N ATOM 435 CZ ARG A 29 -13.099 -7.800 -1.800 1.00 0.00 C ATOM 436 NH1 ARG A 29 -12.905 -7.999 -3.076 1.00 0.00 N ATOM 437 NH2 ARG A 29 -14.268 -7.480 -1.317 1.00 0.00 N ATOM 0 H ARG A 29 -8.528 -5.445 1.333 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.586 -5.905 -1.599 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.134 -3.918 0.175 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.519 -4.310 -1.489 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.579 -6.269 0.875 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.982 -5.610 0.057 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.833 -6.641 -2.135 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.966 -7.638 -0.984 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.120 -8.632 -0.234 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -11.978 -8.253 -3.417 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.680 -7.900 -3.731 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -14.384 -7.337 -0.314 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -15.066 -7.372 -1.943 1.00 0.00 H new ATOM 451 N VAL A 30 -6.521 -4.069 -1.044 1.00 0.00 N ATOM 452 CA VAL A 30 -5.620 -2.938 -1.427 1.00 0.00 C ATOM 453 C VAL A 30 -5.167 -3.100 -2.880 1.00 0.00 C ATOM 454 O VAL A 30 -5.044 -4.203 -3.369 1.00 0.00 O ATOM 455 CB VAL A 30 -4.379 -2.966 -0.479 1.00 0.00 C ATOM 456 CG1 VAL A 30 -3.186 -2.241 -1.130 1.00 0.00 C ATOM 457 CG2 VAL A 30 -4.746 -2.253 0.818 1.00 0.00 C ATOM 0 H VAL A 30 -6.051 -4.887 -0.657 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.147 -1.988 -1.334 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.097 -4.001 -0.285 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.330 -2.270 -0.455 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.927 -2.735 -2.066 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.455 -1.204 -1.329 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.890 -2.263 1.493 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.025 -1.222 0.600 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.586 -2.764 1.289 1.00 0.00 H new ATOM 467 N LEU A 31 -4.929 -1.984 -3.547 1.00 0.00 N ATOM 468 CA LEU A 31 -4.478 -2.054 -4.985 1.00 0.00 C ATOM 469 C LEU A 31 -2.992 -1.696 -5.106 1.00 0.00 C ATOM 470 O LEU A 31 -2.352 -1.335 -4.138 1.00 0.00 O ATOM 471 CB LEU A 31 -5.306 -1.018 -5.808 1.00 0.00 C ATOM 472 CG LEU A 31 -6.624 -1.655 -6.294 1.00 0.00 C ATOM 473 CD1 LEU A 31 -7.603 -1.763 -5.125 1.00 0.00 C ATOM 474 CD2 LEU A 31 -7.237 -0.762 -7.374 1.00 0.00 C ATOM 0 H LEU A 31 -5.026 -1.043 -3.165 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.628 -3.067 -5.358 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.521 -0.143 -5.194 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.724 -0.673 -6.662 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.424 -2.649 -6.695 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.534 -2.213 -5.470 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.168 -2.384 -4.342 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.807 -0.769 -4.728 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.170 -1.203 -7.725 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.437 0.226 -6.959 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.542 -0.671 -8.209 1.00 0.00 H new ATOM 486 N LYS A 32 -2.471 -1.820 -6.300 1.00 0.00 N ATOM 487 CA LYS A 32 -1.042 -1.492 -6.508 1.00 0.00 C ATOM 488 C LYS A 32 -0.870 0.016 -6.543 1.00 0.00 C ATOM 489 O LYS A 32 0.101 0.548 -6.040 1.00 0.00 O ATOM 490 CB LYS A 32 -0.596 -2.079 -7.856 1.00 0.00 C ATOM 491 CG LYS A 32 0.908 -1.840 -8.032 1.00 0.00 C ATOM 492 CD LYS A 32 1.419 -2.672 -9.211 1.00 0.00 C ATOM 493 CE LYS A 32 2.869 -2.279 -9.512 1.00 0.00 C ATOM 494 NZ LYS A 32 2.922 -0.952 -10.190 1.00 0.00 N ATOM 0 H LYS A 32 -2.975 -2.132 -7.130 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.443 -1.908 -5.698 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.814 -3.146 -7.892 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.149 -1.613 -8.671 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.101 -0.782 -8.208 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.440 -2.114 -7.121 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.359 -3.735 -8.975 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.794 -2.504 -10.088 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.442 -2.243 -8.585 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.333 -3.036 -10.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.868 -0.807 -10.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.211 -0.921 -10.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.724 -0.201 -9.499 1.00 0.00 H new ATOM 508 N GLU A 33 -1.820 0.681 -7.147 1.00 0.00 N ATOM 509 CA GLU A 33 -1.737 2.153 -7.228 1.00 0.00 C ATOM 510 C GLU A 33 -2.045 2.741 -5.861 1.00 0.00 C ATOM 511 O GLU A 33 -1.920 3.931 -5.637 1.00 0.00 O ATOM 512 CB GLU A 33 -2.795 2.655 -8.232 1.00 0.00 C ATOM 513 CG GLU A 33 -2.620 1.931 -9.575 1.00 0.00 C ATOM 514 CD GLU A 33 -1.337 2.418 -10.257 1.00 0.00 C ATOM 515 OE1 GLU A 33 -0.753 3.343 -9.718 1.00 0.00 O ATOM 516 OE2 GLU A 33 -1.014 1.837 -11.281 1.00 0.00 O ATOM 0 H GLU A 33 -2.642 0.263 -7.583 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.739 2.453 -7.548 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.796 2.476 -7.840 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.695 3.731 -8.373 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.573 0.854 -9.416 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.480 2.121 -10.217 1.00 0.00 H new ATOM 523 N ASP A 34 -2.439 1.874 -4.970 1.00 0.00 N ATOM 524 CA ASP A 34 -2.773 2.303 -3.602 1.00 0.00 C ATOM 525 C ASP A 34 -1.518 2.782 -2.871 1.00 0.00 C ATOM 526 O ASP A 34 -1.461 3.891 -2.377 1.00 0.00 O ATOM 527 CB ASP A 34 -3.344 1.053 -2.882 1.00 0.00 C ATOM 528 CG ASP A 34 -4.395 1.447 -1.853 1.00 0.00 C ATOM 529 OD1 ASP A 34 -4.071 2.294 -1.037 1.00 0.00 O ATOM 530 OD2 ASP A 34 -5.468 0.862 -1.937 1.00 0.00 O ATOM 0 H ASP A 34 -2.542 0.874 -5.144 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.487 3.127 -3.615 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.783 0.376 -3.615 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.536 0.511 -2.392 1.00 0.00 H new ATOM 535 N ILE A 35 -0.535 1.922 -2.819 1.00 0.00 N ATOM 536 CA ILE A 35 0.717 2.283 -2.137 1.00 0.00 C ATOM 537 C ILE A 35 1.526 3.280 -2.954 1.00 0.00 C ATOM 538 O ILE A 35 2.196 4.134 -2.408 1.00 0.00 O ATOM 539 CB ILE A 35 1.533 1.007 -1.932 1.00 0.00 C ATOM 540 CG1 ILE A 35 0.600 -0.118 -1.459 1.00 0.00 C ATOM 541 CG2 ILE A 35 2.607 1.295 -0.856 1.00 0.00 C ATOM 542 CD1 ILE A 35 1.397 -1.252 -0.802 1.00 0.00 C ATOM 0 H ILE A 35 -0.556 0.986 -3.224 1.00 0.00 H new ATOM 0 HA ILE A 35 0.481 2.752 -1.182 1.00 0.00 H new ATOM 0 HB ILE A 35 2.011 0.698 -2.862 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.125 0.280 -0.749 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.036 -0.508 -2.306 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.205 0.399 -0.690 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.253 2.105 -1.195 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.120 1.584 0.075 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.713 -2.036 -0.476 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.104 -1.664 -1.522 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.940 -0.863 0.059 1.00 0.00 H new ATOM 554 N ASP A 36 1.462 3.161 -4.251 1.00 0.00 N ATOM 555 CA ASP A 36 2.229 4.107 -5.091 1.00 0.00 C ATOM 556 C ASP A 36 1.902 5.530 -4.677 1.00 0.00 C ATOM 557 O ASP A 36 2.764 6.385 -4.619 1.00 0.00 O ATOM 558 CB ASP A 36 1.808 3.908 -6.547 1.00 0.00 C ATOM 559 CG ASP A 36 2.232 2.513 -7.012 1.00 0.00 C ATOM 560 OD1 ASP A 36 3.175 2.013 -6.424 1.00 0.00 O ATOM 561 OD2 ASP A 36 1.588 2.029 -7.928 1.00 0.00 O ATOM 0 H ASP A 36 0.919 2.459 -4.755 1.00 0.00 H new ATOM 0 HA ASP A 36 3.298 3.929 -4.972 1.00 0.00 H new ATOM 0 HB2 ASP A 36 0.728 4.023 -6.644 1.00 0.00 H new ATOM 0 HB3 ASP A 36 2.268 4.669 -7.177 1.00 0.00 H new ATOM 566 N ALA A 37 0.647 5.754 -4.396 1.00 0.00 N ATOM 567 CA ALA A 37 0.217 7.107 -3.980 1.00 0.00 C ATOM 568 C ALA A 37 0.705 7.413 -2.566 1.00 0.00 C ATOM 569 O ALA A 37 1.038 8.537 -2.253 1.00 0.00 O ATOM 570 CB ALA A 37 -1.319 7.152 -3.996 1.00 0.00 C ATOM 0 H ALA A 37 -0.094 5.055 -4.438 1.00 0.00 H new ATOM 0 HA ALA A 37 0.636 7.845 -4.664 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.657 8.143 -3.692 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.679 6.939 -5.003 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.712 6.406 -3.305 1.00 0.00 H new ATOM 576 N PHE A 38 0.737 6.399 -1.733 1.00 0.00 N ATOM 577 CA PHE A 38 1.200 6.614 -0.338 1.00 0.00 C ATOM 578 C PHE A 38 2.464 7.451 -0.303 1.00 0.00 C ATOM 579 O PHE A 38 2.453 8.590 0.119 1.00 0.00 O ATOM 580 CB PHE A 38 1.530 5.264 0.285 1.00 0.00 C ATOM 581 CG PHE A 38 1.861 5.486 1.746 1.00 0.00 C ATOM 582 CD1 PHE A 38 0.850 5.640 2.657 1.00 0.00 C ATOM 583 CD2 PHE A 38 3.178 5.537 2.178 1.00 0.00 C ATOM 584 CE1 PHE A 38 1.130 5.837 3.989 1.00 0.00 C ATOM 585 CE2 PHE A 38 3.462 5.736 3.514 1.00 0.00 C ATOM 586 CZ PHE A 38 2.436 5.887 4.418 1.00 0.00 C ATOM 0 H PHE A 38 0.464 5.443 -1.962 1.00 0.00 H new ATOM 0 HA PHE A 38 0.408 7.128 0.206 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.685 4.583 0.186 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.373 4.803 -0.230 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.177 5.606 2.326 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.983 5.421 1.467 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.324 5.953 4.699 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.488 5.773 3.849 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.656 6.045 5.464 1.00 0.00 H new ATOM 596 N LEU A 39 3.539 6.860 -0.748 1.00 0.00 N ATOM 597 CA LEU A 39 4.820 7.588 -0.754 1.00 0.00 C ATOM 598 C LEU A 39 4.813 8.679 -1.822 1.00 0.00 C ATOM 599 O LEU A 39 4.910 9.851 -1.515 1.00 0.00 O ATOM 600 CB LEU A 39 5.938 6.570 -1.066 1.00 0.00 C ATOM 601 CG LEU A 39 7.279 7.089 -0.520 1.00 0.00 C ATOM 602 CD1 LEU A 39 8.361 6.031 -0.767 1.00 0.00 C ATOM 603 CD2 LEU A 39 7.662 8.394 -1.241 1.00 0.00 C ATOM 0 H LEU A 39 3.577 5.905 -1.105 1.00 0.00 H new ATOM 0 HA LEU A 39 4.982 8.062 0.214 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.700 5.606 -0.617 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.009 6.412 -2.142 1.00 0.00 H new ATOM 0 HG LEU A 39 7.189 7.284 0.549 1.00 0.00 H new ATOM 0 HD11 LEU A 39 9.316 6.390 -0.383 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.089 5.107 -0.257 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.448 5.843 -1.837 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.612 8.759 -0.852 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.756 8.205 -2.310 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.889 9.143 -1.072 1.00 0.00 H new