USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 312 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -0.892 K(o=-0.89,f=-4.5) USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= -0.748 K(o=-0.75,f=-2.9) USER MOD ----------------------------------------------------------------- ATOM 95 N VAL A 3 5.819 -3.969 -6.967 1.00 0.00 N ATOM 96 CA VAL A 3 4.635 -3.544 -6.230 1.00 0.00 C ATOM 97 C VAL A 3 3.522 -4.581 -6.331 1.00 0.00 C ATOM 98 O VAL A 3 2.737 -4.757 -5.400 1.00 0.00 O ATOM 99 CB VAL A 3 4.109 -2.191 -6.745 1.00 0.00 C ATOM 100 CG1 VAL A 3 4.040 -2.188 -8.265 1.00 0.00 C ATOM 101 CG2 VAL A 3 2.747 -1.884 -6.141 1.00 0.00 C ATOM 0 HA VAL A 3 4.934 -3.437 -5.187 1.00 0.00 H new ATOM 0 HB VAL A 3 4.803 -1.410 -6.435 1.00 0.00 H new ATOM 0 HG11 VAL A 3 3.666 -1.224 -8.610 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.035 -2.359 -8.675 1.00 0.00 H new ATOM 0 HG13 VAL A 3 3.369 -2.979 -8.600 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.391 -0.925 -6.516 1.00 0.00 H new ATOM 0 HG22 VAL A 3 2.041 -2.667 -6.419 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.832 -1.840 -5.055 1.00 0.00 H new ATOM 111 N ARG A 4 3.461 -5.266 -7.469 1.00 0.00 N ATOM 112 CA ARG A 4 2.444 -6.286 -7.693 1.00 0.00 C ATOM 113 C ARG A 4 2.570 -7.413 -6.672 1.00 0.00 C ATOM 114 O ARG A 4 1.572 -7.894 -6.137 1.00 0.00 O ATOM 115 CB ARG A 4 2.561 -6.851 -9.110 1.00 0.00 C ATOM 116 CG ARG A 4 2.085 -5.892 -10.189 1.00 0.00 C ATOM 117 CD ARG A 4 0.570 -5.908 -10.319 1.00 0.00 C ATOM 118 NE ARG A 4 0.107 -6.986 -11.190 1.00 0.00 N ATOM 119 CZ ARG A 4 -1.162 -7.149 -11.545 1.00 0.00 C ATOM 120 NH1 ARG A 4 -2.090 -6.309 -11.108 1.00 0.00 N ATOM 121 NH2 ARG A 4 -1.506 -8.154 -12.341 1.00 0.00 N ATOM 0 H ARG A 4 4.104 -5.133 -8.250 1.00 0.00 H new ATOM 0 HA ARG A 4 1.466 -5.820 -7.575 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.601 -7.114 -9.303 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.982 -7.772 -9.174 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.420 -4.882 -9.954 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.536 -6.163 -11.143 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.123 -6.022 -9.332 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.230 -4.951 -10.714 1.00 0.00 H new ATOM 0 HE ARG A 4 0.796 -7.649 -11.545 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -1.830 -5.535 -10.497 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.064 -6.437 -11.383 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.795 -8.802 -12.681 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -2.481 -8.278 -12.613 1.00 0.00 H new ATOM 135 N ARG A 5 3.805 -7.829 -6.408 1.00 0.00 N ATOM 136 CA ARG A 5 4.061 -8.901 -5.453 1.00 0.00 C ATOM 137 C ARG A 5 3.472 -8.564 -4.087 1.00 0.00 C ATOM 138 O ARG A 5 3.090 -9.455 -3.327 1.00 0.00 O ATOM 139 CB ARG A 5 5.566 -9.149 -5.325 1.00 0.00 C ATOM 140 CG ARG A 5 5.915 -10.566 -4.904 1.00 0.00 C ATOM 141 CD ARG A 5 5.992 -10.695 -3.390 1.00 0.00 C ATOM 142 NE ARG A 5 6.317 -12.056 -2.972 1.00 0.00 N ATOM 143 CZ ARG A 5 6.326 -12.453 -1.705 1.00 0.00 C ATOM 144 NH1 ARG A 5 6.030 -11.597 -0.736 1.00 0.00 N ATOM 145 NH2 ARG A 5 6.632 -13.709 -1.404 1.00 0.00 N ATOM 0 H ARG A 5 4.643 -7.441 -6.841 1.00 0.00 H new ATOM 0 HA ARG A 5 3.580 -9.807 -5.823 1.00 0.00 H new ATOM 0 HB2 ARG A 5 6.044 -8.935 -6.281 1.00 0.00 H new ATOM 0 HB3 ARG A 5 5.980 -8.450 -4.598 1.00 0.00 H new ATOM 0 HG2 ARG A 5 5.166 -11.257 -5.291 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.870 -10.852 -5.344 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.746 -10.008 -3.006 1.00 0.00 H new ATOM 0 HD3 ARG A 5 5.039 -10.399 -2.952 1.00 0.00 H new ATOM 0 HE ARG A 5 6.550 -12.739 -3.693 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.795 -10.631 -0.963 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.038 -11.905 0.236 1.00 0.00 H new ATOM 0 HH21 ARG A 5 6.861 -14.370 -2.146 1.00 0.00 H new ATOM 0 HH22 ARG A 5 6.639 -14.013 -0.430 1.00 0.00 H new ATOM 159 N LEU A 6 3.402 -7.273 -3.780 1.00 0.00 N ATOM 160 CA LEU A 6 2.859 -6.818 -2.505 1.00 0.00 C ATOM 161 C LEU A 6 1.364 -7.104 -2.416 1.00 0.00 C ATOM 162 O LEU A 6 0.571 -6.569 -3.192 1.00 0.00 O ATOM 163 CB LEU A 6 3.116 -5.321 -2.324 1.00 0.00 C ATOM 164 CG LEU A 6 4.581 -4.901 -2.203 1.00 0.00 C ATOM 165 CD1 LEU A 6 4.699 -3.385 -2.155 1.00 0.00 C ATOM 166 CD2 LEU A 6 5.214 -5.526 -0.968 1.00 0.00 C ATOM 0 H LEU A 6 3.715 -6.523 -4.397 1.00 0.00 H new ATOM 0 HA LEU A 6 3.362 -7.366 -1.708 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.676 -4.792 -3.170 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.588 -4.988 -1.430 1.00 0.00 H new ATOM 0 HG LEU A 6 5.116 -5.259 -3.082 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.749 -3.104 -2.069 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.283 -2.959 -3.068 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.150 -3.004 -1.294 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.257 -5.216 -0.897 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.677 -5.198 -0.078 1.00 0.00 H new ATOM 0 HD23 LEU A 6 5.162 -6.612 -1.043 1.00 0.00 H new ATOM 178 N LYS A 7 0.984 -7.950 -1.464 1.00 0.00 N ATOM 179 CA LYS A 7 -0.417 -8.305 -1.270 1.00 0.00 C ATOM 180 C LYS A 7 -1.269 -7.059 -1.048 1.00 0.00 C ATOM 181 O LYS A 7 -0.751 -5.944 -0.987 1.00 0.00 O ATOM 182 CB LYS A 7 -0.564 -9.254 -0.079 1.00 0.00 C ATOM 183 CG LYS A 7 -0.431 -10.721 -0.451 1.00 0.00 C ATOM 184 CD LYS A 7 -1.664 -11.224 -1.184 1.00 0.00 C ATOM 185 CE LYS A 7 -1.653 -12.739 -1.319 1.00 0.00 C ATOM 186 NZ LYS A 7 -0.927 -13.182 -2.542 1.00 0.00 N ATOM 0 H LYS A 7 1.627 -8.403 -0.815 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.766 -8.807 -2.172 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.191 -9.007 0.667 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.536 -9.092 0.386 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.449 -10.860 -1.079 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.276 -11.313 0.451 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.560 -10.912 -0.647 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.711 -10.770 -2.174 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.184 -13.179 -0.439 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.678 -13.108 -1.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.942 -14.220 -2.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.390 -12.783 -3.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.058 -12.852 -2.500 1.00 0.00 H new ATOM 200 N VAL A 8 -2.578 -7.256 -0.927 1.00 0.00 N ATOM 201 CA VAL A 8 -3.501 -6.148 -0.709 1.00 0.00 C ATOM 202 C VAL A 8 -3.201 -5.434 0.603 1.00 0.00 C ATOM 203 O VAL A 8 -3.349 -4.217 0.707 1.00 0.00 O ATOM 204 CB VAL A 8 -4.963 -6.631 -0.696 1.00 0.00 C ATOM 205 CG1 VAL A 8 -5.293 -7.372 -1.983 1.00 0.00 C ATOM 206 CG2 VAL A 8 -5.223 -7.511 0.517 1.00 0.00 C ATOM 0 H VAL A 8 -3.023 -8.172 -0.976 1.00 0.00 H new ATOM 0 HA VAL A 8 -3.363 -5.453 -1.537 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.614 -5.759 -0.630 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -6.330 -7.706 -1.955 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -5.149 -6.706 -2.834 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.637 -8.236 -2.084 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -6.261 -7.843 0.510 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.564 -8.379 0.485 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.030 -6.943 1.427 1.00 0.00 H new ATOM 216 N ASN A 9 -2.778 -6.199 1.605 1.00 0.00 N ATOM 217 CA ASN A 9 -2.457 -5.639 2.912 1.00 0.00 C ATOM 218 C ASN A 9 -1.227 -4.740 2.832 1.00 0.00 C ATOM 219 O ASN A 9 -1.191 -3.666 3.431 1.00 0.00 O ATOM 220 CB ASN A 9 -2.219 -6.760 3.926 1.00 0.00 C ATOM 221 CG ASN A 9 -0.847 -7.389 3.780 1.00 0.00 C ATOM 222 OD1 ASN A 9 -0.518 -7.952 2.736 1.00 0.00 O ATOM 223 ND2 ASN A 9 -0.039 -7.296 4.830 1.00 0.00 N ATOM 0 H ASN A 9 -2.650 -7.209 1.536 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.304 -5.036 3.239 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.328 -6.363 4.935 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.983 -7.527 3.801 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.897 -7.701 4.791 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.354 -6.820 5.675 1.00 0.00 H new ATOM 230 N GLU A 10 -0.221 -5.189 2.087 1.00 0.00 N ATOM 231 CA GLU A 10 1.011 -4.425 1.929 1.00 0.00 C ATOM 232 C GLU A 10 0.740 -3.092 1.236 1.00 0.00 C ATOM 233 O GLU A 10 1.235 -2.047 1.660 1.00 0.00 O ATOM 234 CB GLU A 10 2.037 -5.230 1.128 1.00 0.00 C ATOM 235 CG GLU A 10 2.554 -6.457 1.859 1.00 0.00 C ATOM 236 CD GLU A 10 3.433 -6.103 3.043 1.00 0.00 C ATOM 237 OE1 GLU A 10 2.882 -5.761 4.110 1.00 0.00 O ATOM 238 OE2 GLU A 10 4.672 -6.168 2.902 1.00 0.00 O ATOM 0 H GLU A 10 -0.235 -6.076 1.584 1.00 0.00 H new ATOM 0 HA GLU A 10 1.413 -4.223 2.922 1.00 0.00 H new ATOM 0 HB2 GLU A 10 1.586 -5.542 0.186 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.879 -4.584 0.880 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.709 -7.053 2.204 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.119 -7.078 1.164 1.00 0.00 H new ATOM 245 N LEU A 11 -0.048 -3.137 0.168 1.00 0.00 N ATOM 246 CA LEU A 11 -0.386 -1.934 -0.585 1.00 0.00 C ATOM 247 C LEU A 11 -1.269 -1.005 0.241 1.00 0.00 C ATOM 248 O LEU A 11 -1.122 0.216 0.187 1.00 0.00 O ATOM 249 CB LEU A 11 -1.095 -2.307 -1.888 1.00 0.00 C ATOM 250 CG LEU A 11 -0.408 -3.369 -2.747 1.00 0.00 C ATOM 251 CD1 LEU A 11 -1.389 -3.965 -3.745 1.00 0.00 C ATOM 252 CD2 LEU A 11 0.795 -2.777 -3.466 1.00 0.00 C ATOM 0 H LEU A 11 -0.465 -3.994 -0.196 1.00 0.00 H new ATOM 0 HA LEU A 11 0.540 -1.410 -0.820 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.098 -2.658 -1.645 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.211 -1.403 -2.487 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.058 -4.167 -2.093 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.882 -4.719 -4.348 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.218 -4.426 -3.209 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.770 -3.177 -4.395 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.272 -3.547 -4.073 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.469 -1.959 -4.109 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.508 -2.400 -2.733 1.00 0.00 H new ATOM 264 N ARG A 12 -2.185 -1.591 1.005 1.00 0.00 N ATOM 265 CA ARG A 12 -3.091 -0.815 1.843 1.00 0.00 C ATOM 266 C ARG A 12 -2.314 0.012 2.863 1.00 0.00 C ATOM 267 O ARG A 12 -2.625 1.180 3.094 1.00 0.00 O ATOM 268 CB ARG A 12 -4.073 -1.742 2.562 1.00 0.00 C ATOM 269 CG ARG A 12 -5.368 -1.058 2.969 1.00 0.00 C ATOM 270 CD ARG A 12 -6.514 -2.053 3.074 1.00 0.00 C ATOM 271 NE ARG A 12 -7.502 -1.646 4.069 1.00 0.00 N ATOM 272 CZ ARG A 12 -7.277 -1.663 5.378 1.00 0.00 C ATOM 273 NH1 ARG A 12 -6.103 -2.063 5.847 1.00 0.00 N ATOM 274 NH2 ARG A 12 -8.227 -1.277 6.221 1.00 0.00 N ATOM 0 H ARG A 12 -2.319 -2.601 1.061 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.649 -0.135 1.200 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.306 -2.585 1.912 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.591 -2.148 3.451 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.231 -0.557 3.927 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.619 -0.288 2.240 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.998 -2.153 2.102 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.119 -3.035 3.336 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.415 -1.331 3.741 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.370 -2.359 5.202 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.933 -2.075 6.853 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.131 -0.967 5.864 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.053 -1.290 7.226 1.00 0.00 H new ATOM 288 N GLU A 13 -1.304 -0.603 3.470 1.00 0.00 N ATOM 289 CA GLU A 13 -0.485 0.076 4.466 1.00 0.00 C ATOM 290 C GLU A 13 0.307 1.217 3.833 1.00 0.00 C ATOM 291 O GLU A 13 0.358 2.323 4.370 1.00 0.00 O ATOM 292 CB GLU A 13 0.472 -0.914 5.133 1.00 0.00 C ATOM 293 CG GLU A 13 -0.219 -1.891 6.071 1.00 0.00 C ATOM 294 CD GLU A 13 -1.057 -1.194 7.125 1.00 0.00 C ATOM 295 OE1 GLU A 13 -0.471 -0.633 8.074 1.00 0.00 O ATOM 296 OE2 GLU A 13 -2.299 -1.209 6.999 1.00 0.00 O ATOM 0 H GLU A 13 -1.034 -1.570 3.289 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.150 0.493 5.222 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.998 -1.475 4.360 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.225 -0.358 5.691 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.855 -2.559 5.490 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.532 -2.511 6.561 1.00 0.00 H new ATOM 303 N GLU A 14 0.923 0.938 2.689 1.00 0.00 N ATOM 304 CA GLU A 14 1.713 1.941 1.984 1.00 0.00 C ATOM 305 C GLU A 14 0.834 3.097 1.516 1.00 0.00 C ATOM 306 O GLU A 14 1.140 4.264 1.763 1.00 0.00 O ATOM 307 CB GLU A 14 2.425 1.310 0.785 1.00 0.00 C ATOM 308 CG GLU A 14 3.530 0.342 1.173 1.00 0.00 C ATOM 309 CD GLU A 14 4.458 0.909 2.230 1.00 0.00 C ATOM 310 OE1 GLU A 14 4.078 0.900 3.419 1.00 0.00 O ATOM 311 OE2 GLU A 14 5.564 1.362 1.867 1.00 0.00 O ATOM 0 H GLU A 14 0.891 0.027 2.231 1.00 0.00 H new ATOM 0 HA GLU A 14 2.458 2.332 2.677 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.692 0.785 0.173 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.848 2.102 0.166 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.085 -0.582 1.543 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.110 0.084 0.287 1.00 0.00 H new ATOM 318 N LEU A 15 -0.260 2.764 0.840 1.00 0.00 N ATOM 319 CA LEU A 15 -1.185 3.774 0.337 1.00 0.00 C ATOM 320 C LEU A 15 -1.672 4.677 1.466 1.00 0.00 C ATOM 321 O LEU A 15 -1.724 5.897 1.318 1.00 0.00 O ATOM 322 CB LEU A 15 -2.379 3.104 -0.347 1.00 0.00 C ATOM 323 CG LEU A 15 -2.217 2.805 -1.838 1.00 0.00 C ATOM 324 CD1 LEU A 15 -3.208 1.740 -2.279 1.00 0.00 C ATOM 325 CD2 LEU A 15 -2.394 4.074 -2.659 1.00 0.00 C ATOM 0 H LEU A 15 -0.528 1.803 0.628 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.654 4.388 -0.391 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.590 2.168 0.170 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.252 3.744 -0.218 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.209 2.426 -2.006 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.078 1.540 -3.343 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.034 0.824 -1.714 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.224 2.091 -2.097 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.275 3.842 -3.717 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.390 4.483 -2.487 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.644 4.807 -2.362 1.00 0.00 H new ATOM 337 N GLN A 16 -2.026 4.068 2.593 1.00 0.00 N ATOM 338 CA GLN A 16 -2.507 4.818 3.747 1.00 0.00 C ATOM 339 C GLN A 16 -1.442 5.787 4.249 1.00 0.00 C ATOM 340 O GLN A 16 -1.736 6.941 4.560 1.00 0.00 O ATOM 341 CB GLN A 16 -2.914 3.862 4.870 1.00 0.00 C ATOM 342 CG GLN A 16 -4.348 3.368 4.758 1.00 0.00 C ATOM 343 CD GLN A 16 -5.352 4.364 5.302 1.00 0.00 C ATOM 344 OE1 GLN A 16 -5.671 5.360 4.652 1.00 0.00 O ATOM 345 NE2 GLN A 16 -5.858 4.100 6.502 1.00 0.00 N ATOM 0 H GLN A 16 -1.989 3.058 2.731 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.379 5.394 3.436 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.242 3.004 4.867 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.785 4.365 5.829 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.577 3.162 3.712 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.447 2.426 5.298 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.565 3.263 7.006 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.539 4.735 6.919 1.00 0.00 H new ATOM 354 N ARG A 17 -0.204 5.309 4.327 1.00 0.00 N ATOM 355 CA ARG A 17 0.905 6.133 4.793 1.00 0.00 C ATOM 356 C ARG A 17 1.161 7.292 3.835 1.00 0.00 C ATOM 357 O ARG A 17 1.770 8.295 4.208 1.00 0.00 O ATOM 358 CB ARG A 17 2.171 5.286 4.937 1.00 0.00 C ATOM 359 CG ARG A 17 3.139 5.813 5.984 1.00 0.00 C ATOM 360 CD ARG A 17 4.183 4.770 6.351 1.00 0.00 C ATOM 361 NE ARG A 17 5.443 5.380 6.767 1.00 0.00 N ATOM 362 CZ ARG A 17 6.362 5.823 5.916 1.00 0.00 C ATOM 363 NH1 ARG A 17 6.161 5.725 4.609 1.00 0.00 N ATOM 364 NH2 ARG A 17 7.483 6.366 6.371 1.00 0.00 N ATOM 0 H ARG A 17 0.056 4.356 4.074 1.00 0.00 H new ATOM 0 HA ARG A 17 0.637 6.543 5.767 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.888 4.266 5.196 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.680 5.241 3.974 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.634 6.708 5.606 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.587 6.107 6.877 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.801 4.142 7.156 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.361 4.118 5.496 1.00 0.00 H new ATOM 0 HE ARG A 17 5.628 5.471 7.766 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.300 5.309 4.255 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.868 6.066 3.957 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.641 6.444 7.376 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.188 6.706 5.716 1.00 0.00 H new ATOM 378 N ARG A 18 0.693 7.147 2.600 1.00 0.00 N ATOM 379 CA ARG A 18 0.873 8.181 1.588 1.00 0.00 C ATOM 380 C ARG A 18 -0.423 8.955 1.365 1.00 0.00 C ATOM 381 O ARG A 18 -0.566 9.675 0.378 1.00 0.00 O ATOM 382 CB ARG A 18 1.342 7.560 0.271 1.00 0.00 C ATOM 383 CG ARG A 18 2.772 7.048 0.315 1.00 0.00 C ATOM 384 CD ARG A 18 3.374 6.958 -1.079 1.00 0.00 C ATOM 385 NE ARG A 18 4.822 7.150 -1.063 1.00 0.00 N ATOM 386 CZ ARG A 18 5.605 6.927 -2.113 1.00 0.00 C ATOM 387 NH1 ARG A 18 5.082 6.506 -3.256 1.00 0.00 N ATOM 388 NH2 ARG A 18 6.914 7.124 -2.020 1.00 0.00 N ATOM 0 H ARG A 18 0.186 6.323 2.276 1.00 0.00 H new ATOM 0 HA ARG A 18 1.634 8.875 1.945 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.678 6.736 0.011 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.255 8.302 -0.522 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.378 7.711 0.932 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.794 6.065 0.786 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.142 5.985 -1.512 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.916 7.710 -1.721 1.00 0.00 H new ATOM 0 HE ARG A 18 5.256 7.473 -0.198 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.076 6.353 -3.331 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.685 6.336 -4.061 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.320 7.447 -1.142 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.514 6.952 -2.827 1.00 0.00 H new ATOM 402 N GLY A 19 -1.366 8.800 2.290 1.00 0.00 N ATOM 403 CA GLY A 19 -2.638 9.489 2.175 1.00 0.00 C ATOM 404 C GLY A 19 -3.351 9.177 0.875 1.00 0.00 C ATOM 405 O GLY A 19 -4.198 9.949 0.422 1.00 0.00 O ATOM 0 H GLY A 19 -1.271 8.210 3.116 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.277 9.208 3.012 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.473 10.564 2.246 1.00 0.00 H new ATOM 409 N LEU A 20 -3.009 8.045 0.271 1.00 0.00 N ATOM 410 CA LEU A 20 -3.621 7.633 -0.988 1.00 0.00 C ATOM 411 C LEU A 20 -4.818 6.720 -0.738 1.00 0.00 C ATOM 412 O LEU A 20 -4.818 5.924 0.201 1.00 0.00 O ATOM 413 CB LEU A 20 -2.595 6.918 -1.868 1.00 0.00 C ATOM 414 CG LEU A 20 -1.400 7.758 -2.323 1.00 0.00 C ATOM 415 CD1 LEU A 20 -0.370 6.885 -3.023 1.00 0.00 C ATOM 416 CD2 LEU A 20 -1.858 8.884 -3.238 1.00 0.00 C ATOM 0 H LEU A 20 -2.311 7.395 0.632 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.970 8.528 -1.503 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.219 6.052 -1.323 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.106 6.540 -2.753 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.933 8.199 -1.442 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.473 7.499 -3.340 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.019 6.114 -2.337 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.824 6.415 -3.895 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.995 9.471 -3.552 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.349 8.463 -4.115 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.558 9.526 -2.703 1.00 0.00 H new ATOM 428 N ASP A 21 -5.834 6.840 -1.585 1.00 0.00 N ATOM 429 CA ASP A 21 -7.035 6.023 -1.458 1.00 0.00 C ATOM 430 C ASP A 21 -6.684 4.539 -1.444 1.00 0.00 C ATOM 431 O ASP A 21 -5.802 4.091 -2.178 1.00 0.00 O ATOM 432 CB ASP A 21 -8.003 6.321 -2.605 1.00 0.00 C ATOM 433 CG ASP A 21 -9.452 6.123 -2.205 1.00 0.00 C ATOM 434 OD1 ASP A 21 -9.906 4.960 -2.176 1.00 0.00 O ATOM 435 OD2 ASP A 21 -10.132 7.132 -1.922 1.00 0.00 O ATOM 0 H ASP A 21 -5.850 7.495 -2.367 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.516 6.272 -0.512 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.859 7.348 -2.941 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.771 5.673 -3.450 1.00 0.00 H new ATOM 440 N THR A 22 -7.380 3.779 -0.604 1.00 0.00 N ATOM 441 CA THR A 22 -7.140 2.346 -0.492 1.00 0.00 C ATOM 442 C THR A 22 -8.339 1.548 -0.992 1.00 0.00 C ATOM 443 O THR A 22 -8.635 0.468 -0.480 1.00 0.00 O ATOM 444 CB THR A 22 -6.837 1.938 0.962 1.00 0.00 C ATOM 445 OG1 THR A 22 -7.961 2.235 1.798 1.00 0.00 O ATOM 446 CG2 THR A 22 -5.606 2.664 1.482 1.00 0.00 C ATOM 0 H THR A 22 -8.115 4.133 0.009 1.00 0.00 H new ATOM 0 HA THR A 22 -6.272 2.122 -1.112 1.00 0.00 H new ATOM 0 HB THR A 22 -6.643 0.866 0.983 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.761 1.971 2.720 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.412 2.360 2.511 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.746 2.413 0.861 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.777 3.740 1.448 1.00 0.00 H new ATOM 454 N ARG A 23 -9.024 2.085 -1.996 1.00 0.00 N ATOM 455 CA ARG A 23 -10.192 1.422 -2.565 1.00 0.00 C ATOM 456 C ARG A 23 -9.837 0.727 -3.876 1.00 0.00 C ATOM 457 O ARG A 23 -8.771 0.960 -4.446 1.00 0.00 O ATOM 458 CB ARG A 23 -11.315 2.434 -2.800 1.00 0.00 C ATOM 459 CG ARG A 23 -11.928 2.972 -1.518 1.00 0.00 C ATOM 460 CD ARG A 23 -12.876 1.963 -0.887 1.00 0.00 C ATOM 461 NE ARG A 23 -14.194 1.984 -1.516 1.00 0.00 N ATOM 462 CZ ARG A 23 -15.080 2.956 -1.332 1.00 0.00 C ATOM 463 NH1 ARG A 23 -14.791 3.982 -0.543 1.00 0.00 N ATOM 464 NH2 ARG A 23 -16.259 2.904 -1.939 1.00 0.00 N ATOM 0 H ARG A 23 -8.791 2.977 -2.432 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.533 0.669 -1.855 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -10.925 3.268 -3.384 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.097 1.964 -3.397 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -11.136 3.220 -0.811 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -12.467 3.895 -1.731 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -12.450 0.963 -0.971 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.978 2.177 0.177 1.00 0.00 H new ATOM 0 HE ARG A 23 -14.448 1.210 -2.130 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -13.886 4.026 -0.075 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -15.474 4.727 -0.404 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -16.485 2.117 -2.547 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -16.939 3.651 -1.797 1.00 0.00 H new ATOM 478 N GLY A 24 -10.737 -0.130 -4.349 1.00 0.00 N ATOM 479 CA GLY A 24 -10.500 -0.847 -5.588 1.00 0.00 C ATOM 480 C GLY A 24 -9.860 -2.201 -5.361 1.00 0.00 C ATOM 481 O GLY A 24 -9.462 -2.529 -4.242 1.00 0.00 O ATOM 0 H GLY A 24 -11.626 -0.340 -3.896 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.445 -0.979 -6.114 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.857 -0.248 -6.233 1.00 0.00 H new ATOM 485 N LEU A 25 -9.760 -2.992 -6.424 1.00 0.00 N ATOM 486 CA LEU A 25 -9.164 -4.321 -6.335 1.00 0.00 C ATOM 487 C LEU A 25 -7.671 -4.230 -6.040 1.00 0.00 C ATOM 488 O LEU A 25 -7.097 -3.140 -6.015 1.00 0.00 O ATOM 489 CB LEU A 25 -9.392 -5.091 -7.637 1.00 0.00 C ATOM 490 CG LEU A 25 -10.776 -5.718 -7.813 1.00 0.00 C ATOM 491 CD1 LEU A 25 -11.091 -5.910 -9.288 1.00 0.00 C ATOM 492 CD2 LEU A 25 -10.859 -7.044 -7.071 1.00 0.00 C ATOM 0 H LEU A 25 -10.084 -2.736 -7.357 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.645 -4.854 -5.515 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.213 -4.414 -8.472 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.646 -5.883 -7.703 1.00 0.00 H new ATOM 0 HG LEU A 25 -11.517 -5.040 -7.389 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.079 -6.357 -9.394 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.074 -4.944 -9.792 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.346 -6.567 -9.737 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -11.851 -7.476 -7.207 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.108 -7.729 -7.465 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.678 -6.879 -6.009 1.00 0.00 H new ATOM 504 N LYS A 26 -7.045 -5.381 -5.818 1.00 0.00 N ATOM 505 CA LYS A 26 -5.617 -5.432 -5.528 1.00 0.00 C ATOM 506 C LYS A 26 -4.814 -4.738 -6.623 1.00 0.00 C ATOM 507 O LYS A 26 -3.969 -3.888 -6.342 1.00 0.00 O ATOM 508 CB LYS A 26 -5.157 -6.885 -5.387 1.00 0.00 C ATOM 509 CG LYS A 26 -3.696 -7.025 -4.996 1.00 0.00 C ATOM 510 CD LYS A 26 -3.148 -8.393 -5.367 1.00 0.00 C ATOM 511 CE LYS A 26 -1.645 -8.471 -5.142 1.00 0.00 C ATOM 512 NZ LYS A 26 -1.089 -9.786 -5.564 1.00 0.00 N ATOM 0 H LYS A 26 -7.505 -6.291 -5.833 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.443 -4.909 -4.588 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.774 -7.382 -4.638 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.323 -7.403 -6.331 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.110 -6.251 -5.491 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.589 -6.868 -3.923 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.646 -9.159 -4.773 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.372 -8.605 -6.413 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.153 -7.673 -5.698 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.427 -8.306 -4.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.063 -9.800 -5.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.540 -10.546 -5.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.275 -9.933 -6.577 1.00 0.00 H new ATOM 526 N ALA A 27 -5.084 -5.104 -7.871 1.00 0.00 N ATOM 527 CA ALA A 27 -4.388 -4.513 -9.008 1.00 0.00 C ATOM 528 C ALA A 27 -4.491 -2.992 -8.985 1.00 0.00 C ATOM 529 O ALA A 27 -3.513 -2.291 -9.242 1.00 0.00 O ATOM 530 CB ALA A 27 -4.948 -5.062 -10.312 1.00 0.00 C ATOM 0 H ALA A 27 -5.780 -5.807 -8.121 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.334 -4.780 -8.936 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.420 -4.613 -11.153 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -4.817 -6.144 -10.337 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.009 -4.823 -10.381 1.00 0.00 H new ATOM 536 N GLU A 28 -5.682 -2.489 -8.675 1.00 0.00 N ATOM 537 CA GLU A 28 -5.912 -1.050 -8.620 1.00 0.00 C ATOM 538 C GLU A 28 -5.003 -0.393 -7.585 1.00 0.00 C ATOM 539 O GLU A 28 -4.417 0.661 -7.836 1.00 0.00 O ATOM 540 CB GLU A 28 -7.376 -0.757 -8.287 1.00 0.00 C ATOM 541 CG GLU A 28 -8.318 -0.950 -9.464 1.00 0.00 C ATOM 542 CD GLU A 28 -8.350 0.251 -10.389 1.00 0.00 C ATOM 543 OE1 GLU A 28 -7.529 0.300 -11.328 1.00 0.00 O ATOM 544 OE2 GLU A 28 -9.198 1.143 -10.172 1.00 0.00 O ATOM 0 H GLU A 28 -6.502 -3.056 -8.458 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.679 -0.633 -9.600 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.691 -1.406 -7.470 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -7.460 0.269 -7.929 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -8.012 -1.831 -10.029 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -9.324 -1.144 -9.091 1.00 0.00 H new ATOM 551 N LEU A 29 -4.891 -1.023 -6.421 1.00 0.00 N ATOM 552 CA LEU A 29 -4.054 -0.501 -5.346 1.00 0.00 C ATOM 553 C LEU A 29 -2.585 -0.486 -5.758 1.00 0.00 C ATOM 554 O LEU A 29 -1.843 0.434 -5.415 1.00 0.00 O ATOM 555 CB LEU A 29 -4.232 -1.341 -4.080 1.00 0.00 C ATOM 556 CG LEU A 29 -5.653 -1.421 -3.522 1.00 0.00 C ATOM 557 CD1 LEU A 29 -5.715 -2.396 -2.356 1.00 0.00 C ATOM 558 CD2 LEU A 29 -6.136 -0.043 -3.093 1.00 0.00 C ATOM 0 H LEU A 29 -5.369 -1.896 -6.197 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.365 0.523 -5.141 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.888 -2.354 -4.289 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -3.581 -0.936 -3.305 1.00 0.00 H new ATOM 0 HG LEU A 29 -6.312 -1.786 -4.310 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.734 -2.440 -1.972 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.412 -3.387 -2.694 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.043 -2.061 -1.565 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -7.149 -0.119 -2.698 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.475 0.350 -2.321 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -6.131 0.628 -3.952 1.00 0.00 H new ATOM 570 N ALA A 30 -2.173 -1.510 -6.498 1.00 0.00 N ATOM 571 CA ALA A 30 -0.794 -1.613 -6.960 1.00 0.00 C ATOM 572 C ALA A 30 -0.447 -0.471 -7.909 1.00 0.00 C ATOM 573 O ALA A 30 0.612 0.144 -7.793 1.00 0.00 O ATOM 574 CB ALA A 30 -0.564 -2.955 -7.639 1.00 0.00 C ATOM 0 H ALA A 30 -2.774 -2.280 -6.790 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.139 -1.541 -6.092 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.470 -3.018 -7.979 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.763 -3.760 -6.931 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.234 -3.050 -8.494 1.00 0.00 H new ATOM 580 N GLU A 31 -1.347 -0.193 -8.848 1.00 0.00 N ATOM 581 CA GLU A 31 -1.133 0.875 -9.817 1.00 0.00 C ATOM 582 C GLU A 31 -1.124 2.238 -9.132 1.00 0.00 C ATOM 583 O GLU A 31 -0.307 3.101 -9.455 1.00 0.00 O ATOM 584 CB GLU A 31 -2.220 0.841 -10.894 1.00 0.00 C ATOM 585 CG GLU A 31 -2.218 -0.434 -11.721 1.00 0.00 C ATOM 586 CD GLU A 31 -1.071 -0.484 -12.712 1.00 0.00 C ATOM 587 OE1 GLU A 31 -0.915 0.483 -13.487 1.00 0.00 O ATOM 588 OE2 GLU A 31 -0.331 -1.489 -12.713 1.00 0.00 O ATOM 0 H GLU A 31 -2.230 -0.692 -8.958 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.161 0.717 -10.285 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -3.194 0.954 -10.419 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -2.088 1.695 -11.558 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -2.156 -1.295 -11.055 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.162 -0.515 -12.259 1.00 0.00 H new ATOM 595 N ARG A 32 -2.038 2.425 -8.185 1.00 0.00 N ATOM 596 CA ARG A 32 -2.136 3.683 -7.455 1.00 0.00 C ATOM 597 C ARG A 32 -0.824 4.004 -6.746 1.00 0.00 C ATOM 598 O ARG A 32 -0.259 5.084 -6.922 1.00 0.00 O ATOM 599 CB ARG A 32 -3.276 3.619 -6.437 1.00 0.00 C ATOM 600 CG ARG A 32 -3.830 4.982 -6.056 1.00 0.00 C ATOM 601 CD ARG A 32 -4.816 4.880 -4.903 1.00 0.00 C ATOM 602 NE ARG A 32 -5.839 5.920 -4.965 1.00 0.00 N ATOM 603 CZ ARG A 32 -5.581 7.215 -4.814 1.00 0.00 C ATOM 604 NH1 ARG A 32 -4.340 7.625 -4.595 1.00 0.00 N ATOM 605 NH2 ARG A 32 -6.566 8.101 -4.883 1.00 0.00 N ATOM 0 H ARG A 32 -2.721 1.721 -7.906 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.344 4.476 -8.174 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.082 3.010 -6.845 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.921 3.116 -5.537 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.010 5.644 -5.778 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.323 5.430 -6.919 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.293 3.900 -4.920 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.278 4.956 -3.958 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.804 5.637 -5.133 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.580 6.946 -4.542 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.144 8.619 -4.479 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.522 7.789 -5.052 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.367 9.095 -4.767 1.00 0.00 H new ATOM 619 N LEU A 33 -0.344 3.060 -5.944 1.00 0.00 N ATOM 620 CA LEU A 33 0.901 3.242 -5.207 1.00 0.00 C ATOM 621 C LEU A 33 2.075 3.438 -6.162 1.00 0.00 C ATOM 622 O LEU A 33 2.916 4.312 -5.953 1.00 0.00 O ATOM 623 CB LEU A 33 1.162 2.037 -4.302 1.00 0.00 C ATOM 624 CG LEU A 33 2.572 1.926 -3.721 1.00 0.00 C ATOM 625 CD1 LEU A 33 2.852 3.085 -2.776 1.00 0.00 C ATOM 626 CD2 LEU A 33 2.751 0.596 -3.003 1.00 0.00 C ATOM 0 H LEU A 33 -0.799 2.160 -5.788 1.00 0.00 H new ATOM 0 HA LEU A 33 0.803 4.136 -4.592 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.452 2.068 -3.476 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.952 1.130 -4.869 1.00 0.00 H new ATOM 0 HG LEU A 33 3.287 1.971 -4.542 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.860 2.990 -2.372 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.766 4.026 -3.319 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.131 3.071 -1.959 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.760 0.535 -2.596 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.027 0.520 -2.191 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.594 -0.221 -3.707 1.00 0.00 H new ATOM 638 N GLN A 34 2.122 2.622 -7.209 1.00 0.00 N ATOM 639 CA GLN A 34 3.192 2.708 -8.197 1.00 0.00 C ATOM 640 C GLN A 34 3.191 4.070 -8.883 1.00 0.00 C ATOM 641 O GLN A 34 4.247 4.655 -9.124 1.00 0.00 O ATOM 642 CB GLN A 34 3.043 1.598 -9.239 1.00 0.00 C ATOM 643 CG GLN A 34 4.331 1.284 -9.982 1.00 0.00 C ATOM 644 CD GLN A 34 5.484 0.976 -9.046 1.00 0.00 C ATOM 645 OE1 GLN A 34 5.278 0.580 -7.899 1.00 0.00 O ATOM 646 NE2 GLN A 34 6.706 1.156 -9.533 1.00 0.00 N ATOM 0 H GLN A 34 1.433 1.894 -7.396 1.00 0.00 H new ATOM 0 HA GLN A 34 4.143 2.584 -7.678 1.00 0.00 H new ATOM 0 HB2 GLN A 34 2.688 0.693 -8.746 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.279 1.888 -9.960 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.167 0.433 -10.643 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.597 2.131 -10.614 1.00 0.00 H new ATOM 0 HE21 GLN A 34 6.830 1.486 -10.490 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.521 0.964 -8.950 1.00 0.00 H new ATOM 655 N ALA A 35 2.000 4.569 -9.195 1.00 0.00 N ATOM 656 CA ALA A 35 1.862 5.863 -9.852 1.00 0.00 C ATOM 657 C ALA A 35 2.540 6.964 -9.044 1.00 0.00 C ATOM 658 O ALA A 35 3.227 7.821 -9.599 1.00 0.00 O ATOM 659 CB ALA A 35 0.392 6.192 -10.066 1.00 0.00 C ATOM 0 H ALA A 35 1.116 4.097 -9.003 1.00 0.00 H new ATOM 0 HA ALA A 35 2.355 5.804 -10.822 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.304 7.161 -10.557 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.065 5.425 -10.691 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.117 6.226 -9.103 1.00 0.00 H new ATOM 665 N ALA A 36 2.343 6.935 -7.730 1.00 0.00 N ATOM 666 CA ALA A 36 2.937 7.930 -6.846 1.00 0.00 C ATOM 667 C ALA A 36 4.456 7.801 -6.817 1.00 0.00 C ATOM 668 O ALA A 36 5.175 8.799 -6.884 1.00 0.00 O ATOM 669 CB ALA A 36 2.367 7.795 -5.441 1.00 0.00 C ATOM 0 H ALA A 36 1.776 6.233 -7.254 1.00 0.00 H new ATOM 0 HA ALA A 36 2.690 8.918 -7.233 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.819 8.544 -4.791 1.00 0.00 H new ATOM 0 HB2 ALA A 36 1.288 7.944 -5.470 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.585 6.800 -5.054 1.00 0.00 H new ATOM 675 N LEU A 37 4.939 6.567 -6.716 1.00 0.00 N ATOM 676 CA LEU A 37 6.374 6.308 -6.678 1.00 0.00 C ATOM 677 C LEU A 37 7.053 6.813 -7.947 1.00 0.00 C ATOM 678 O LEU A 37 8.132 7.402 -7.893 1.00 0.00 O ATOM 679 CB LEU A 37 6.637 4.811 -6.506 1.00 0.00 C ATOM 680 CG LEU A 37 6.354 4.235 -5.118 1.00 0.00 C ATOM 681 CD1 LEU A 37 6.284 2.717 -5.175 1.00 0.00 C ATOM 682 CD2 LEU A 37 7.418 4.684 -4.127 1.00 0.00 C ATOM 0 H LEU A 37 4.358 5.731 -6.659 1.00 0.00 H new ATOM 0 HA LEU A 37 6.793 6.845 -5.827 1.00 0.00 H new ATOM 0 HB2 LEU A 37 6.031 4.270 -7.232 1.00 0.00 H new ATOM 0 HB3 LEU A 37 7.680 4.615 -6.753 1.00 0.00 H new ATOM 0 HG LEU A 37 5.389 4.611 -4.779 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.082 2.324 -4.178 1.00 0.00 H new ATOM 0 HD12 LEU A 37 5.486 2.415 -5.853 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.234 2.322 -5.535 1.00 0.00 H new ATOM 0 HD21 LEU A 37 7.200 4.265 -3.145 1.00 0.00 H new ATOM 0 HD22 LEU A 37 8.396 4.337 -4.461 1.00 0.00 H new ATOM 0 HD23 LEU A 37 7.421 5.772 -4.064 1.00 0.00 H new