USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot 173:sc= 0.249 USER MOD Set 1.2: A 18 CYS SG : rot -115:sc= -1.59 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.48 K(o=-3,f=-6.2) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.17 K(o=-3,f=-4.3) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 25 ASN : amide:sc= -0.868 K(o=-0.87,f=-3.8!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.0097) USER MOD ----------------------------------------------------------------- ATOM 145 N TYR A 13 -11.208 -5.079 -2.233 1.00 0.00 N ATOM 146 CA TYR A 13 -10.448 -3.933 -1.748 1.00 0.00 C ATOM 147 C TYR A 13 -9.850 -3.145 -2.909 1.00 0.00 C ATOM 148 O TYR A 13 -9.131 -3.694 -3.744 1.00 0.00 O ATOM 149 CB TYR A 13 -9.337 -4.394 -0.804 1.00 0.00 C ATOM 150 CG TYR A 13 -9.802 -5.382 0.242 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.486 -4.956 1.373 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.555 -6.742 0.099 1.00 0.00 C ATOM 153 CE1 TYR A 13 -10.912 -5.855 2.332 1.00 0.00 C ATOM 154 CE2 TYR A 13 -9.979 -7.649 1.052 1.00 0.00 C ATOM 155 CZ TYR A 13 -10.657 -7.200 2.167 1.00 0.00 C ATOM 156 OH TYR A 13 -11.079 -8.099 3.119 1.00 0.00 O ATOM 0 HA TYR A 13 -11.131 -3.281 -1.204 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.538 -4.848 -1.391 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.911 -3.523 -0.305 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.689 -3.903 1.505 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.023 -7.096 -0.771 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.442 -5.506 3.206 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.781 -8.703 0.925 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.821 -9.005 2.850 1.00 0.00 H new ATOM 166 N LYS A 14 -10.153 -1.852 -2.955 1.00 0.00 N ATOM 167 CA LYS A 14 -9.645 -0.984 -4.011 1.00 0.00 C ATOM 168 C LYS A 14 -8.936 0.232 -3.423 1.00 0.00 C ATOM 169 O LYS A 14 -9.332 0.749 -2.378 1.00 0.00 O ATOM 170 CB LYS A 14 -10.790 -0.529 -4.920 1.00 0.00 C ATOM 171 CG LYS A 14 -10.330 0.294 -6.111 1.00 0.00 C ATOM 172 CD LYS A 14 -11.477 1.086 -6.717 1.00 0.00 C ATOM 173 CE LYS A 14 -10.985 2.049 -7.786 1.00 0.00 C ATOM 174 NZ LYS A 14 -10.755 1.362 -9.088 1.00 0.00 N ATOM 0 H LYS A 14 -10.748 -1.382 -2.273 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.925 -1.553 -4.599 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.327 -1.406 -5.281 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.497 0.059 -4.334 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.540 0.977 -5.799 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.902 -0.365 -6.867 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.205 0.400 -7.151 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.991 1.642 -5.933 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.716 2.847 -7.920 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.059 2.518 -7.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.420 2.052 -9.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.039 0.617 -8.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.645 0.936 -9.418 1.00 0.00 H new ATOM 188 N CYS A 15 -7.886 0.684 -4.101 1.00 0.00 N ATOM 189 CA CYS A 15 -7.122 1.839 -3.646 1.00 0.00 C ATOM 190 C CYS A 15 -7.746 3.137 -4.150 1.00 0.00 C ATOM 191 O CYS A 15 -7.794 3.389 -5.353 1.00 0.00 O ATOM 192 CB CYS A 15 -5.672 1.738 -4.126 1.00 0.00 C ATOM 193 SG CYS A 15 -4.488 2.689 -3.119 1.00 0.00 S ATOM 0 H CYS A 15 -7.545 0.268 -4.968 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.138 1.848 -2.556 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.373 0.690 -4.126 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.617 2.086 -5.158 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.276 2.427 -3.511 1.00 0.00 H new ATOM 198 N ASN A 16 -8.225 3.957 -3.219 1.00 0.00 N ATOM 199 CA ASN A 16 -8.847 5.229 -3.568 1.00 0.00 C ATOM 200 C ASN A 16 -7.791 6.276 -3.908 1.00 0.00 C ATOM 201 O ASN A 16 -8.110 7.442 -4.138 1.00 0.00 O ATOM 202 CB ASN A 16 -9.721 5.726 -2.415 1.00 0.00 C ATOM 203 CG ASN A 16 -11.009 4.936 -2.284 1.00 0.00 C ATOM 204 OD1 ASN A 16 -11.108 4.020 -1.469 1.00 0.00 O ATOM 205 ND2 ASN A 16 -12.004 5.290 -3.090 1.00 0.00 N ATOM 0 H ASN A 16 -8.194 3.763 -2.218 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.472 5.070 -4.447 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -9.160 5.659 -1.483 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.958 6.779 -2.570 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.895 4.795 -3.048 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.877 6.056 -3.751 1.00 0.00 H new ATOM 212 N GLU A 17 -6.532 5.850 -3.939 1.00 0.00 N ATOM 213 CA GLU A 17 -5.429 6.752 -4.251 1.00 0.00 C ATOM 214 C GLU A 17 -5.047 6.655 -5.725 1.00 0.00 C ATOM 215 O GLU A 17 -4.902 7.669 -6.409 1.00 0.00 O ATOM 216 CB GLU A 17 -4.215 6.430 -3.377 1.00 0.00 C ATOM 217 CG GLU A 17 -4.466 6.624 -1.891 1.00 0.00 C ATOM 218 CD GLU A 17 -4.184 8.041 -1.431 1.00 0.00 C ATOM 219 OE1 GLU A 17 -4.266 8.964 -2.270 1.00 0.00 O ATOM 220 OE2 GLU A 17 -3.880 8.228 -0.235 1.00 0.00 O ATOM 0 H GLU A 17 -6.251 4.888 -3.752 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.757 7.771 -4.044 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.914 5.398 -3.554 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.381 7.062 -3.682 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.502 6.373 -1.666 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.840 5.932 -1.327 1.00 0.00 H new ATOM 227 N CYS A 18 -4.886 5.428 -6.209 1.00 0.00 N ATOM 228 CA CYS A 18 -4.520 5.197 -7.601 1.00 0.00 C ATOM 229 C CYS A 18 -5.623 4.439 -8.335 1.00 0.00 C ATOM 230 O CYS A 18 -5.982 4.779 -9.461 1.00 0.00 O ATOM 231 CB CYS A 18 -3.208 4.414 -7.683 1.00 0.00 C ATOM 232 SG CYS A 18 -3.266 2.779 -6.882 1.00 0.00 S ATOM 0 H CYS A 18 -5.003 4.578 -5.657 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.387 6.167 -8.081 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.940 4.284 -8.732 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.416 5.004 -7.223 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.449 2.762 -5.871 1.00 0.00 H new ATOM 237 N GLY A 19 -6.158 3.408 -7.686 1.00 0.00 N ATOM 238 CA GLY A 19 -7.214 2.618 -8.291 1.00 0.00 C ATOM 239 C GLY A 19 -6.791 1.186 -8.549 1.00 0.00 C ATOM 240 O GLY A 19 -7.082 0.626 -9.607 1.00 0.00 O ATOM 0 H GLY A 19 -5.879 3.107 -6.753 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.087 2.624 -7.639 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.516 3.080 -9.231 1.00 0.00 H new ATOM 244 N LYS A 20 -6.101 0.591 -7.582 1.00 0.00 N ATOM 245 CA LYS A 20 -5.636 -0.785 -7.709 1.00 0.00 C ATOM 246 C LYS A 20 -6.400 -1.707 -6.764 1.00 0.00 C ATOM 247 O LYS A 20 -6.499 -1.440 -5.566 1.00 0.00 O ATOM 248 CB LYS A 20 -4.136 -0.868 -7.418 1.00 0.00 C ATOM 249 CG LYS A 20 -3.266 -0.684 -8.649 1.00 0.00 C ATOM 250 CD LYS A 20 -1.867 -0.223 -8.280 1.00 0.00 C ATOM 251 CE LYS A 20 -0.933 -0.255 -9.480 1.00 0.00 C ATOM 252 NZ LYS A 20 -1.040 0.984 -10.300 1.00 0.00 N ATOM 0 H LYS A 20 -5.851 1.041 -6.701 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.819 -1.111 -8.733 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.875 -0.108 -6.682 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.915 -1.836 -6.969 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.207 -1.624 -9.198 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.726 0.046 -9.315 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.911 0.790 -7.879 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.469 -0.861 -7.491 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.095 -0.376 -9.137 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.167 -1.121 -10.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.388 0.923 -11.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.014 1.087 -10.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.792 1.809 -9.717 1.00 0.00 H new ATOM 266 N VAL A 21 -6.937 -2.794 -7.309 1.00 0.00 N ATOM 267 CA VAL A 21 -7.689 -3.757 -6.513 1.00 0.00 C ATOM 268 C VAL A 21 -6.815 -4.939 -6.110 1.00 0.00 C ATOM 269 O VAL A 21 -5.896 -5.322 -6.835 1.00 0.00 O ATOM 270 CB VAL A 21 -8.918 -4.279 -7.279 1.00 0.00 C ATOM 271 CG1 VAL A 21 -9.698 -5.269 -6.427 1.00 0.00 C ATOM 272 CG2 VAL A 21 -9.805 -3.123 -7.715 1.00 0.00 C ATOM 0 H VAL A 21 -6.865 -3.030 -8.299 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.023 -3.235 -5.617 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.573 -4.799 -8.173 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.563 -5.627 -6.985 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.057 -6.113 -6.171 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.034 -4.778 -5.514 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.669 -3.511 -8.255 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.143 -2.573 -6.837 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.240 -2.456 -8.366 1.00 0.00 H new ATOM 282 N PHE A 22 -7.106 -5.514 -4.948 1.00 0.00 N ATOM 283 CA PHE A 22 -6.347 -6.653 -4.447 1.00 0.00 C ATOM 284 C PHE A 22 -7.264 -7.657 -3.755 1.00 0.00 C ATOM 285 O PHE A 22 -7.837 -7.371 -2.703 1.00 0.00 O ATOM 286 CB PHE A 22 -5.262 -6.183 -3.475 1.00 0.00 C ATOM 287 CG PHE A 22 -4.475 -5.007 -3.980 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.988 -3.723 -3.892 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.221 -5.186 -4.541 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.266 -2.640 -4.356 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.493 -4.107 -5.007 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.017 -2.832 -4.913 1.00 0.00 C ATOM 0 H PHE A 22 -7.863 -5.209 -4.335 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.875 -7.145 -5.298 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.726 -5.919 -2.525 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.579 -7.009 -3.277 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.964 -3.567 -3.456 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.807 -6.181 -4.615 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.678 -1.644 -4.283 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.517 -4.260 -5.443 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.451 -1.987 -5.275 1.00 0.00 H new ATOM 302 N THR A 23 -7.399 -8.837 -4.353 1.00 0.00 N ATOM 303 CA THR A 23 -8.248 -9.883 -3.797 1.00 0.00 C ATOM 304 C THR A 23 -8.206 -9.873 -2.274 1.00 0.00 C ATOM 305 O THR A 23 -9.235 -10.015 -1.615 1.00 0.00 O ATOM 306 CB THR A 23 -7.826 -11.276 -4.302 1.00 0.00 C ATOM 307 OG1 THR A 23 -7.758 -11.278 -5.733 1.00 0.00 O ATOM 308 CG2 THR A 23 -8.807 -12.341 -3.835 1.00 0.00 C ATOM 0 H THR A 23 -6.931 -9.092 -5.223 1.00 0.00 H new ATOM 0 HA THR A 23 -9.265 -9.676 -4.131 1.00 0.00 H new ATOM 0 HB THR A 23 -6.843 -11.505 -3.891 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.487 -12.166 -6.046 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.488 -13.316 -4.204 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.836 -12.357 -2.745 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.801 -12.114 -4.221 1.00 0.00 H new ATOM 316 N GLN A 24 -7.009 -9.704 -1.721 1.00 0.00 N ATOM 317 CA GLN A 24 -6.834 -9.676 -0.273 1.00 0.00 C ATOM 318 C GLN A 24 -6.456 -8.277 0.202 1.00 0.00 C ATOM 319 O GLN A 24 -5.706 -7.566 -0.465 1.00 0.00 O ATOM 320 CB GLN A 24 -5.760 -10.679 0.151 1.00 0.00 C ATOM 321 CG GLN A 24 -6.223 -12.126 0.096 1.00 0.00 C ATOM 322 CD GLN A 24 -6.897 -12.573 1.378 1.00 0.00 C ATOM 323 OE1 GLN A 24 -6.273 -12.614 2.439 1.00 0.00 O ATOM 324 NE2 GLN A 24 -8.178 -12.911 1.288 1.00 0.00 N ATOM 0 H GLN A 24 -6.147 -9.585 -2.253 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.782 -9.953 0.188 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.889 -10.560 -0.494 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.439 -10.447 1.167 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.916 -12.250 -0.736 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.366 -12.770 -0.103 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.656 -12.862 0.388 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.684 -13.219 2.118 1.00 0.00 H new ATOM 333 N ASN A 25 -6.982 -7.889 1.360 1.00 0.00 N ATOM 334 CA ASN A 25 -6.700 -6.574 1.924 1.00 0.00 C ATOM 335 C ASN A 25 -5.207 -6.402 2.184 1.00 0.00 C ATOM 336 O ASN A 25 -4.611 -5.396 1.798 1.00 0.00 O ATOM 337 CB ASN A 25 -7.481 -6.377 3.225 1.00 0.00 C ATOM 338 CG ASN A 25 -7.105 -7.394 4.285 1.00 0.00 C ATOM 339 OD1 ASN A 25 -7.296 -8.596 4.104 1.00 0.00 O ATOM 340 ND2 ASN A 25 -6.567 -6.914 5.401 1.00 0.00 N ATOM 0 H ASN A 25 -7.605 -8.466 1.925 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.014 -5.821 1.201 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.297 -5.373 3.607 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.549 -6.449 3.019 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.294 -7.550 6.150 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.427 -5.909 5.508 1.00 0.00 H new ATOM 347 N SER A 26 -4.608 -7.391 2.840 1.00 0.00 N ATOM 348 CA SER A 26 -3.184 -7.348 3.154 1.00 0.00 C ATOM 349 C SER A 26 -2.379 -6.844 1.960 1.00 0.00 C ATOM 350 O SER A 26 -1.462 -6.037 2.111 1.00 0.00 O ATOM 351 CB SER A 26 -2.690 -8.735 3.568 1.00 0.00 C ATOM 352 OG SER A 26 -3.154 -9.730 2.673 1.00 0.00 O ATOM 0 H SER A 26 -5.086 -8.232 3.164 1.00 0.00 H new ATOM 0 HA SER A 26 -3.041 -6.656 3.984 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.600 -8.744 3.593 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.034 -8.961 4.577 1.00 0.00 H new ATOM 0 HG SER A 26 -2.823 -10.607 2.959 1.00 0.00 H new ATOM 358 N HIS A 27 -2.730 -7.327 0.772 1.00 0.00 N ATOM 359 CA HIS A 27 -2.041 -6.926 -0.450 1.00 0.00 C ATOM 360 C HIS A 27 -2.150 -5.419 -0.665 1.00 0.00 C ATOM 361 O HIS A 27 -1.191 -4.771 -1.088 1.00 0.00 O ATOM 362 CB HIS A 27 -2.621 -7.668 -1.654 1.00 0.00 C ATOM 363 CG HIS A 27 -1.936 -8.968 -1.943 1.00 0.00 C ATOM 364 ND1 HIS A 27 -1.675 -9.414 -3.222 1.00 0.00 N ATOM 365 CD2 HIS A 27 -1.456 -9.920 -1.109 1.00 0.00 C ATOM 366 CE1 HIS A 27 -1.066 -10.584 -3.162 1.00 0.00 C ATOM 367 NE2 HIS A 27 -0.920 -10.914 -1.891 1.00 0.00 N ATOM 0 H HIS A 27 -3.487 -7.996 0.630 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.987 -7.185 -0.346 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.680 -7.856 -1.479 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.552 -7.027 -2.533 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.488 -9.901 -0.030 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -0.742 -11.172 -4.008 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.481 -11.768 -1.547 1.00 0.00 H new ATOM 375 N LEU A 28 -3.323 -4.868 -0.373 1.00 0.00 N ATOM 376 CA LEU A 28 -3.557 -3.437 -0.536 1.00 0.00 C ATOM 377 C LEU A 28 -2.849 -2.642 0.556 1.00 0.00 C ATOM 378 O LEU A 28 -2.013 -1.785 0.271 1.00 0.00 O ATOM 379 CB LEU A 28 -5.057 -3.140 -0.507 1.00 0.00 C ATOM 380 CG LEU A 28 -5.448 -1.662 -0.479 1.00 0.00 C ATOM 381 CD1 LEU A 28 -4.951 -0.954 -1.730 1.00 0.00 C ATOM 382 CD2 LEU A 28 -6.956 -1.511 -0.342 1.00 0.00 C ATOM 0 H LEU A 28 -4.126 -5.390 -0.022 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.151 -3.135 -1.501 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.515 -3.600 -1.383 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.486 -3.625 0.369 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.977 -1.198 0.387 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.239 0.097 -1.692 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.865 -1.031 -1.785 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.393 -1.419 -2.611 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.216 -0.452 -0.324 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.448 -1.991 -1.188 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.286 -1.981 0.584 1.00 0.00 H new ATOM 394 N ALA A 29 -3.188 -2.933 1.808 1.00 0.00 N ATOM 395 CA ALA A 29 -2.581 -2.249 2.943 1.00 0.00 C ATOM 396 C ALA A 29 -1.092 -2.017 2.712 1.00 0.00 C ATOM 397 O ALA A 29 -0.577 -0.928 2.967 1.00 0.00 O ATOM 398 CB ALA A 29 -2.802 -3.047 4.220 1.00 0.00 C ATOM 0 H ALA A 29 -3.880 -3.638 2.062 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.061 -1.276 3.048 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.343 -2.524 5.060 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.871 -3.156 4.401 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.350 -4.033 4.116 1.00 0.00 H new ATOM 404 N ARG A 30 -0.405 -3.047 2.230 1.00 0.00 N ATOM 405 CA ARG A 30 1.026 -2.955 1.967 1.00 0.00 C ATOM 406 C ARG A 30 1.301 -2.057 0.765 1.00 0.00 C ATOM 407 O ARG A 30 2.301 -1.338 0.730 1.00 0.00 O ATOM 408 CB ARG A 30 1.611 -4.347 1.721 1.00 0.00 C ATOM 409 CG ARG A 30 1.087 -5.015 0.460 1.00 0.00 C ATOM 410 CD ARG A 30 1.921 -6.230 0.085 1.00 0.00 C ATOM 411 NE ARG A 30 3.039 -5.878 -0.787 1.00 0.00 N ATOM 412 CZ ARG A 30 4.116 -6.640 -0.944 1.00 0.00 C ATOM 413 NH1 ARG A 30 4.220 -7.789 -0.292 1.00 0.00 N ATOM 414 NH2 ARG A 30 5.091 -6.252 -1.755 1.00 0.00 N ATOM 0 H ARG A 30 -0.816 -3.955 2.014 1.00 0.00 H new ATOM 0 HA ARG A 30 1.504 -2.517 2.843 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.696 -4.269 1.656 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.387 -4.982 2.578 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.050 -5.316 0.611 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.095 -4.299 -0.362 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.302 -6.702 0.991 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.289 -6.964 -0.415 1.00 0.00 H new ATOM 0 HE ARG A 30 2.990 -5.000 -1.303 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.472 -8.091 0.332 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.048 -8.372 -0.415 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.014 -5.368 -2.258 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.918 -6.837 -1.875 1.00 0.00 H new ATOM 428 N HIS A 31 0.409 -2.103 -0.219 1.00 0.00 N ATOM 429 CA HIS A 31 0.556 -1.293 -1.423 1.00 0.00 C ATOM 430 C HIS A 31 0.380 0.189 -1.106 1.00 0.00 C ATOM 431 O HIS A 31 1.233 1.011 -1.442 1.00 0.00 O ATOM 432 CB HIS A 31 -0.461 -1.724 -2.481 1.00 0.00 C ATOM 433 CG HIS A 31 -0.894 -0.611 -3.385 1.00 0.00 C ATOM 434 ND1 HIS A 31 -0.224 -0.279 -4.543 1.00 0.00 N ATOM 435 CD2 HIS A 31 -1.937 0.247 -3.296 1.00 0.00 C ATOM 436 CE1 HIS A 31 -0.835 0.736 -5.127 1.00 0.00 C ATOM 437 NE2 HIS A 31 -1.878 1.074 -4.390 1.00 0.00 N ATOM 0 H HIS A 31 -0.423 -2.693 -0.206 1.00 0.00 H new ATOM 0 HA HIS A 31 1.562 -1.446 -1.813 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.029 -2.523 -3.084 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.338 -2.138 -1.983 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.613 -0.744 -4.894 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.678 0.276 -2.511 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.533 1.209 -6.050 1.00 0.00 H new ATOM 445 N ARG A 32 -0.732 0.523 -0.458 1.00 0.00 N ATOM 446 CA ARG A 32 -1.020 1.906 -0.097 1.00 0.00 C ATOM 447 C ARG A 32 0.250 2.628 0.344 1.00 0.00 C ATOM 448 O ARG A 32 0.352 3.849 0.233 1.00 0.00 O ATOM 449 CB ARG A 32 -2.063 1.957 1.020 1.00 0.00 C ATOM 450 CG ARG A 32 -3.423 1.415 0.609 1.00 0.00 C ATOM 451 CD ARG A 32 -4.305 1.149 1.819 1.00 0.00 C ATOM 452 NE ARG A 32 -5.722 1.319 1.511 1.00 0.00 N ATOM 453 CZ ARG A 32 -6.663 1.465 2.437 1.00 0.00 C ATOM 454 NH1 ARG A 32 -6.339 1.462 3.722 1.00 0.00 N ATOM 455 NH2 ARG A 32 -7.932 1.616 2.078 1.00 0.00 N ATOM 0 H ARG A 32 -1.448 -0.145 -0.173 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.417 2.410 -0.978 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.697 1.387 1.874 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.178 2.989 1.352 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.916 2.128 -0.052 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.292 0.493 0.043 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.131 0.135 2.178 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.026 1.825 2.627 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.005 1.326 0.531 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.365 1.347 4.002 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.064 1.574 4.431 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.185 1.620 1.090 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.654 1.728 2.790 1.00 0.00 H new ATOM 469 N GLY A 33 1.216 1.864 0.845 1.00 0.00 N ATOM 470 CA GLY A 33 2.465 2.449 1.297 1.00 0.00 C ATOM 471 C GLY A 33 3.150 3.260 0.214 1.00 0.00 C ATOM 472 O GLY A 33 3.626 4.367 0.467 1.00 0.00 O ATOM 0 H GLY A 33 1.156 0.851 0.946 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.273 3.088 2.159 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.134 1.656 1.631 1.00 0.00 H new ATOM 476 N ILE A 34 3.201 2.708 -0.993 1.00 0.00 N ATOM 477 CA ILE A 34 3.833 3.387 -2.117 1.00 0.00 C ATOM 478 C ILE A 34 3.362 4.834 -2.221 1.00 0.00 C ATOM 479 O ILE A 34 4.026 5.672 -2.831 1.00 0.00 O ATOM 480 CB ILE A 34 3.541 2.668 -3.447 1.00 0.00 C ATOM 481 CG1 ILE A 34 2.061 2.802 -3.810 1.00 0.00 C ATOM 482 CG2 ILE A 34 3.938 1.202 -3.354 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.803 2.817 -5.301 1.00 0.00 C ATOM 0 H ILE A 34 2.812 1.792 -1.218 1.00 0.00 H new ATOM 0 HA ILE A 34 4.907 3.369 -1.932 1.00 0.00 H new ATOM 0 HB ILE A 34 4.133 3.136 -4.234 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.509 1.975 -3.362 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.670 3.720 -3.373 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.726 0.707 -4.302 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.003 1.127 -3.136 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.370 0.721 -2.558 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.733 2.914 -5.484 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.327 3.660 -5.752 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.163 1.888 -5.742 1.00 0.00 H new ATOM 495 N HIS A 35 2.212 5.120 -1.619 1.00 0.00 N ATOM 496 CA HIS A 35 1.652 6.467 -1.641 1.00 0.00 C ATOM 497 C HIS A 35 2.206 7.305 -0.493 1.00 0.00 C ATOM 498 O HIS A 35 2.822 8.349 -0.712 1.00 0.00 O ATOM 499 CB HIS A 35 0.126 6.409 -1.555 1.00 0.00 C ATOM 500 CG HIS A 35 -0.515 5.742 -2.733 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.235 6.087 -4.038 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.427 4.744 -2.797 1.00 0.00 C ATOM 503 CE1 HIS A 35 -0.947 5.331 -4.854 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.679 4.507 -4.125 1.00 0.00 N ATOM 0 H HIS A 35 1.650 4.438 -1.110 1.00 0.00 H new ATOM 0 HA HIS A 35 1.938 6.937 -2.582 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.159 5.877 -0.647 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.264 7.423 -1.466 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.420 6.813 -4.328 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.873 4.230 -1.959 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.933 5.378 -5.933 1.00 0.00 H new