USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=5 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 20:sc= -1.09 USER MOD Set 1.2: A 18 CYS SG : rot -46:sc= -0.928 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.26 K(o=-9.3,f=-11) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -5.98! C(o=-9.3!,f=-10!) 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) USER MOD Single : A 25 ASN : amide:sc= -2.25! K(o=-2.2!,f=0.45) 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) USER MOD ----------------------------------------------------------------- ATOM 145 N TYR A 13 -11.195 -5.129 -2.076 1.00 0.00 N ATOM 146 CA TYR A 13 -10.362 -4.071 -1.515 1.00 0.00 C ATOM 147 C TYR A 13 -9.797 -3.181 -2.618 1.00 0.00 C ATOM 148 O TYR A 13 -8.969 -3.614 -3.419 1.00 0.00 O ATOM 149 CB TYR A 13 -9.219 -4.674 -0.696 1.00 0.00 C ATOM 150 CG TYR A 13 -9.674 -5.713 0.305 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.236 -5.336 1.519 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.541 -7.069 0.037 1.00 0.00 C ATOM 153 CE1 TYR A 13 -10.652 -6.281 2.437 1.00 0.00 C ATOM 154 CE2 TYR A 13 -9.956 -8.021 0.948 1.00 0.00 C ATOM 155 CZ TYR A 13 -10.511 -7.622 2.146 1.00 0.00 C ATOM 156 OH TYR A 13 -10.924 -8.568 3.057 1.00 0.00 O ATOM 0 HA TYR A 13 -10.985 -3.460 -0.862 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.497 -5.127 -1.375 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.701 -3.874 -0.167 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.349 -4.287 1.749 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.106 -7.385 -0.900 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.085 -5.972 3.377 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.846 -9.072 0.723 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.755 -9.464 2.698 1.00 0.00 H new ATOM 166 N LYS A 14 -10.251 -1.932 -2.651 1.00 0.00 N ATOM 167 CA LYS A 14 -9.791 -0.977 -3.652 1.00 0.00 C ATOM 168 C LYS A 14 -9.044 0.180 -2.998 1.00 0.00 C ATOM 169 O LYS A 14 -9.425 0.652 -1.927 1.00 0.00 O ATOM 170 CB LYS A 14 -10.977 -0.442 -4.458 1.00 0.00 C ATOM 171 CG LYS A 14 -10.585 0.580 -5.511 1.00 0.00 C ATOM 172 CD LYS A 14 -11.744 1.501 -5.853 1.00 0.00 C ATOM 173 CE LYS A 14 -11.286 2.690 -6.684 1.00 0.00 C ATOM 174 NZ LYS A 14 -12.288 3.791 -6.676 1.00 0.00 N ATOM 0 H LYS A 14 -10.937 -1.558 -1.996 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.106 -1.494 -4.324 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.481 -1.277 -4.944 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.696 0.010 -3.775 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.744 1.171 -5.150 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.250 0.066 -6.412 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.503 0.944 -6.402 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.211 1.856 -4.934 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.337 3.060 -6.296 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.108 2.369 -7.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.939 4.582 -7.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.187 3.445 -7.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.440 4.115 -5.700 1.00 0.00 H new ATOM 188 N CYS A 15 -7.978 0.634 -3.649 1.00 0.00 N ATOM 189 CA CYS A 15 -7.177 1.736 -3.132 1.00 0.00 C ATOM 190 C CYS A 15 -7.776 3.080 -3.537 1.00 0.00 C ATOM 191 O CYS A 15 -7.853 3.405 -4.721 1.00 0.00 O ATOM 192 CB CYS A 15 -5.738 1.632 -3.641 1.00 0.00 C ATOM 193 SG CYS A 15 -4.551 2.675 -2.734 1.00 0.00 S ATOM 0 H CYS A 15 -7.649 0.255 -4.537 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.175 1.672 -2.044 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.415 0.593 -3.577 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.716 1.908 -4.695 1.00 0.00 H new ATOM 0 HG CYS A 15 -5.048 2.991 -1.575 1.00 0.00 H new ATOM 198 N ASN A 16 -8.198 3.857 -2.544 1.00 0.00 N ATOM 199 CA ASN A 16 -8.790 5.166 -2.797 1.00 0.00 C ATOM 200 C ASN A 16 -7.717 6.186 -3.166 1.00 0.00 C ATOM 201 O ASN A 16 -8.008 7.367 -3.352 1.00 0.00 O ATOM 202 CB ASN A 16 -9.564 5.645 -1.567 1.00 0.00 C ATOM 203 CG ASN A 16 -10.923 4.982 -1.445 1.00 0.00 C ATOM 204 OD1 ASN A 16 -11.022 3.803 -1.107 1.00 0.00 O ATOM 205 ND2 ASN A 16 -11.977 5.741 -1.721 1.00 0.00 N ATOM 0 H ASN A 16 -8.141 3.603 -1.558 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.479 5.070 -3.636 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.980 5.438 -0.670 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.694 6.726 -1.621 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.917 5.351 -1.657 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.846 6.714 -1.997 1.00 0.00 H new ATOM 212 N GLU A 17 -6.476 5.721 -3.269 1.00 0.00 N ATOM 213 CA GLU A 17 -5.360 6.594 -3.615 1.00 0.00 C ATOM 214 C GLU A 17 -5.132 6.612 -5.124 1.00 0.00 C ATOM 215 O GLU A 17 -5.078 7.676 -5.742 1.00 0.00 O ATOM 216 CB GLU A 17 -4.086 6.137 -2.901 1.00 0.00 C ATOM 217 CG GLU A 17 -4.209 6.123 -1.387 1.00 0.00 C ATOM 218 CD GLU A 17 -2.879 6.340 -0.692 1.00 0.00 C ATOM 219 OE1 GLU A 17 -2.457 7.509 -0.569 1.00 0.00 O ATOM 220 OE2 GLU A 17 -2.259 5.341 -0.271 1.00 0.00 O ATOM 0 H GLU A 17 -6.218 4.746 -3.118 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.607 7.605 -3.290 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.826 5.136 -3.245 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.265 6.795 -3.184 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.908 6.899 -1.076 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.629 5.169 -1.069 1.00 0.00 H new ATOM 227 N CYS A 18 -4.997 5.428 -5.711 1.00 0.00 N ATOM 228 CA CYS A 18 -4.773 5.306 -7.146 1.00 0.00 C ATOM 229 C CYS A 18 -6.004 4.732 -7.842 1.00 0.00 C ATOM 230 O CYS A 18 -6.437 5.236 -8.877 1.00 0.00 O ATOM 231 CB CYS A 18 -3.558 4.418 -7.420 1.00 0.00 C ATOM 232 SG CYS A 18 -3.612 2.803 -6.578 1.00 0.00 S ATOM 0 H CYS A 18 -5.039 4.538 -5.214 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.584 6.303 -7.545 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.477 4.253 -8.494 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.657 4.947 -7.110 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.956 2.972 -5.336 1.00 0.00 H new ATOM 237 N GLY A 19 -6.563 3.672 -7.264 1.00 0.00 N ATOM 238 CA GLY A 19 -7.738 3.047 -7.842 1.00 0.00 C ATOM 239 C GLY A 19 -7.500 1.597 -8.213 1.00 0.00 C ATOM 240 O GLY A 19 -8.133 1.070 -9.128 1.00 0.00 O ATOM 0 H GLY A 19 -6.223 3.236 -6.407 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.563 3.107 -7.133 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.041 3.601 -8.730 1.00 0.00 H new ATOM 244 N LYS A 20 -6.582 0.949 -7.504 1.00 0.00 N ATOM 245 CA LYS A 20 -6.260 -0.449 -7.763 1.00 0.00 C ATOM 246 C LYS A 20 -7.098 -1.373 -6.884 1.00 0.00 C ATOM 247 O LYS A 20 -7.821 -0.916 -5.999 1.00 0.00 O ATOM 248 CB LYS A 20 -4.772 -0.705 -7.516 1.00 0.00 C ATOM 249 CG LYS A 20 -3.877 -0.233 -8.649 1.00 0.00 C ATOM 250 CD LYS A 20 -2.476 0.087 -8.157 1.00 0.00 C ATOM 251 CE LYS A 20 -1.827 1.180 -8.992 1.00 0.00 C ATOM 252 NZ LYS A 20 -1.280 0.649 -10.271 1.00 0.00 N ATOM 0 H LYS A 20 -6.047 1.371 -6.745 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.491 -0.661 -8.807 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.474 -0.203 -6.595 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.616 -1.773 -7.362 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.826 -1.003 -9.419 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.312 0.653 -9.113 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.519 0.402 -7.114 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.862 -0.813 -8.194 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.560 1.958 -9.206 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.025 1.646 -8.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.846 1.424 -10.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.562 -0.075 -10.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.049 0.226 -10.829 1.00 0.00 H new ATOM 266 N VAL A 21 -6.994 -2.674 -7.133 1.00 0.00 N ATOM 267 CA VAL A 21 -7.741 -3.662 -6.363 1.00 0.00 C ATOM 268 C VAL A 21 -6.879 -4.880 -6.050 1.00 0.00 C ATOM 269 O VAL A 21 -6.083 -5.320 -6.880 1.00 0.00 O ATOM 270 CB VAL A 21 -9.005 -4.120 -7.113 1.00 0.00 C ATOM 271 CG1 VAL A 21 -9.862 -5.008 -6.224 1.00 0.00 C ATOM 272 CG2 VAL A 21 -9.799 -2.918 -7.603 1.00 0.00 C ATOM 0 H VAL A 21 -6.400 -3.069 -7.862 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.036 -3.180 -5.431 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.699 -4.703 -7.981 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.751 -5.322 -6.772 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.289 -5.887 -5.927 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.161 -4.453 -5.335 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.689 -3.261 -8.131 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.095 -2.306 -6.751 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.182 -2.325 -8.278 1.00 0.00 H new ATOM 282 N PHE A 22 -7.044 -5.422 -4.848 1.00 0.00 N ATOM 283 CA PHE A 22 -6.281 -6.590 -4.425 1.00 0.00 C ATOM 284 C PHE A 22 -7.189 -7.621 -3.759 1.00 0.00 C ATOM 285 O PHE A 22 -7.808 -7.348 -2.730 1.00 0.00 O ATOM 286 CB PHE A 22 -5.168 -6.177 -3.460 1.00 0.00 C ATOM 287 CG PHE A 22 -4.339 -5.028 -3.959 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.805 -3.726 -3.861 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.094 -5.248 -4.526 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.045 -2.667 -4.320 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.329 -4.193 -4.986 1.00 0.00 C ATOM 292 CZ PHE A 22 -2.805 -2.901 -4.882 1.00 0.00 C ATOM 0 H PHE A 22 -7.699 -5.071 -4.150 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.835 -7.042 -5.311 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.611 -5.906 -2.502 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.518 -7.033 -3.280 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.773 -3.537 -3.421 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.717 -6.257 -4.609 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.420 -1.657 -4.239 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.360 -4.379 -5.426 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.209 -2.075 -5.240 1.00 0.00 H new ATOM 302 N THR A 23 -7.264 -8.807 -4.355 1.00 0.00 N ATOM 303 CA THR A 23 -8.096 -9.878 -3.822 1.00 0.00 C ATOM 304 C THR A 23 -8.055 -9.901 -2.299 1.00 0.00 C ATOM 305 O THR A 23 -9.081 -10.084 -1.644 1.00 0.00 O ATOM 306 CB THR A 23 -7.653 -11.253 -4.357 1.00 0.00 C ATOM 307 OG1 THR A 23 -7.857 -11.317 -5.773 1.00 0.00 O ATOM 308 CG2 THR A 23 -8.426 -12.373 -3.678 1.00 0.00 C ATOM 0 H THR A 23 -6.758 -9.050 -5.207 1.00 0.00 H new ATOM 0 HA THR A 23 -9.116 -9.679 -4.152 1.00 0.00 H new ATOM 0 HB THR A 23 -6.593 -11.379 -4.137 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.571 -12.194 -6.105 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.096 -13.334 -4.072 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.246 -12.340 -2.604 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.492 -12.249 -3.871 1.00 0.00 H new ATOM 316 N GLN A 24 -6.863 -9.714 -1.741 1.00 0.00 N ATOM 317 CA GLN A 24 -6.689 -9.714 -0.293 1.00 0.00 C ATOM 318 C GLN A 24 -6.298 -8.328 0.208 1.00 0.00 C ATOM 319 O GLN A 24 -5.439 -7.667 -0.374 1.00 0.00 O ATOM 320 CB GLN A 24 -5.626 -10.735 0.115 1.00 0.00 C ATOM 321 CG GLN A 24 -6.041 -12.177 -0.134 1.00 0.00 C ATOM 322 CD GLN A 24 -4.854 -13.111 -0.265 1.00 0.00 C ATOM 323 OE1 GLN A 24 -4.636 -13.713 -1.316 1.00 0.00 O ATOM 324 NE2 GLN A 24 -4.078 -13.237 0.806 1.00 0.00 N ATOM 0 H GLN A 24 -6.004 -9.561 -2.269 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.641 -9.990 0.161 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.707 -10.530 -0.434 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.400 -10.608 1.174 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.676 -12.515 0.685 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.640 -12.227 -1.043 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.296 -12.719 1.657 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.265 -13.852 0.777 1.00 0.00 H new ATOM 333 N ASN A 25 -6.935 -7.893 1.290 1.00 0.00 N ATOM 334 CA ASN A 25 -6.654 -6.585 1.869 1.00 0.00 C ATOM 335 C ASN A 25 -5.160 -6.415 2.130 1.00 0.00 C ATOM 336 O ASN A 25 -4.562 -5.412 1.741 1.00 0.00 O ATOM 337 CB ASN A 25 -7.435 -6.401 3.172 1.00 0.00 C ATOM 338 CG ASN A 25 -7.529 -4.947 3.590 1.00 0.00 C ATOM 339 OD1 ASN A 25 -8.566 -4.306 3.422 1.00 0.00 O ATOM 340 ND2 ASN A 25 -6.441 -4.418 4.139 1.00 0.00 N ATOM 0 H ASN A 25 -7.650 -8.428 1.784 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.969 -5.825 1.155 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.439 -6.807 3.051 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.954 -6.974 3.965 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.444 -3.444 4.440 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.603 -4.986 4.259 1.00 0.00 H new ATOM 347 N SER A 26 -4.565 -7.402 2.792 1.00 0.00 N ATOM 348 CA SER A 26 -3.142 -7.361 3.108 1.00 0.00 C ATOM 349 C SER A 26 -2.339 -6.815 1.931 1.00 0.00 C ATOM 350 O SER A 26 -1.441 -5.990 2.107 1.00 0.00 O ATOM 351 CB SER A 26 -2.640 -8.758 3.478 1.00 0.00 C ATOM 352 OG SER A 26 -1.452 -8.686 4.247 1.00 0.00 O ATOM 0 H SER A 26 -5.046 -8.240 3.120 1.00 0.00 H new ATOM 0 HA SER A 26 -3.003 -6.695 3.960 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.409 -9.287 4.040 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.455 -9.334 2.571 1.00 0.00 H new ATOM 0 HG SER A 26 -1.153 -9.592 4.472 1.00 0.00 H new ATOM 358 N HIS A 27 -2.670 -7.280 0.731 1.00 0.00 N ATOM 359 CA HIS A 27 -1.981 -6.838 -0.477 1.00 0.00 C ATOM 360 C HIS A 27 -2.185 -5.343 -0.703 1.00 0.00 C ATOM 361 O HIS A 27 -1.288 -4.648 -1.180 1.00 0.00 O ATOM 362 CB HIS A 27 -2.480 -7.623 -1.690 1.00 0.00 C ATOM 363 CG HIS A 27 -1.759 -8.918 -1.904 1.00 0.00 C ATOM 364 ND1 HIS A 27 -1.597 -9.492 -3.147 1.00 0.00 N ATOM 365 CD2 HIS A 27 -1.154 -9.750 -1.025 1.00 0.00 C ATOM 366 CE1 HIS A 27 -0.925 -10.623 -3.023 1.00 0.00 C ATOM 367 NE2 HIS A 27 -0.644 -10.802 -1.745 1.00 0.00 N ATOM 0 H HIS A 27 -3.411 -7.962 0.569 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.915 -7.025 -0.347 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.544 -7.825 -1.569 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.372 -7.005 -2.582 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.085 -9.612 0.044 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -0.652 -11.288 -3.829 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.131 -11.593 -1.356 1.00 0.00 H new ATOM 375 N LEU A 28 -3.372 -4.855 -0.358 1.00 0.00 N ATOM 376 CA LEU A 28 -3.695 -3.442 -0.524 1.00 0.00 C ATOM 377 C LEU A 28 -3.026 -2.600 0.557 1.00 0.00 C ATOM 378 O LEU A 28 -2.363 -1.605 0.261 1.00 0.00 O ATOM 379 CB LEU A 28 -5.210 -3.237 -0.481 1.00 0.00 C ATOM 380 CG LEU A 28 -5.688 -1.794 -0.315 1.00 0.00 C ATOM 381 CD1 LEU A 28 -5.271 -0.952 -1.511 1.00 0.00 C ATOM 382 CD2 LEU A 28 -7.198 -1.750 -0.129 1.00 0.00 C ATOM 0 H LEU A 28 -4.126 -5.416 0.038 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.318 -3.120 -1.495 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.637 -3.636 -1.401 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.613 -3.829 0.341 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.220 -1.377 0.577 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.620 0.072 -1.375 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.184 -0.956 -1.598 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.709 -1.367 -2.419 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.520 -0.715 -0.012 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.685 -2.186 -1.002 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.472 -2.318 0.760 1.00 0.00 H new ATOM 394 N ALA A 29 -3.201 -3.006 1.810 1.00 0.00 N ATOM 395 CA ALA A 29 -2.611 -2.291 2.934 1.00 0.00 C ATOM 396 C ALA A 29 -1.129 -2.020 2.696 1.00 0.00 C ATOM 397 O ALA A 29 -0.660 -0.894 2.861 1.00 0.00 O ATOM 398 CB ALA A 29 -2.805 -3.079 4.221 1.00 0.00 C ATOM 0 H ALA A 29 -3.747 -3.827 2.072 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.118 -1.331 3.028 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.359 -2.533 5.053 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.870 -3.216 4.406 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.325 -4.053 4.127 1.00 0.00 H new ATOM 404 N ARG A 30 -0.398 -3.060 2.307 1.00 0.00 N ATOM 405 CA ARG A 30 1.031 -2.934 2.048 1.00 0.00 C ATOM 406 C ARG A 30 1.288 -2.045 0.835 1.00 0.00 C ATOM 407 O ARG A 30 2.292 -1.335 0.773 1.00 0.00 O ATOM 408 CB ARG A 30 1.654 -4.313 1.824 1.00 0.00 C ATOM 409 CG ARG A 30 1.242 -4.961 0.512 1.00 0.00 C ATOM 410 CD ARG A 30 1.761 -6.387 0.408 1.00 0.00 C ATOM 411 NE ARG A 30 3.116 -6.437 -0.135 1.00 0.00 N ATOM 412 CZ ARG A 30 3.391 -6.367 -1.433 1.00 0.00 C ATOM 413 NH1 ARG A 30 2.409 -6.243 -2.316 1.00 0.00 N ATOM 414 NH2 ARG A 30 4.649 -6.419 -1.850 1.00 0.00 N ATOM 0 H ARG A 30 -0.772 -3.998 2.164 1.00 0.00 H new ATOM 0 HA ARG A 30 1.493 -2.471 2.920 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.740 -4.220 1.849 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.371 -4.968 2.648 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.155 -4.961 0.431 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.624 -4.372 -0.322 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.748 -6.850 1.394 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.094 -6.970 -0.227 1.00 0.00 H new ATOM 0 HE ARG A 30 3.894 -6.531 0.518 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.440 -6.201 -1.999 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.622 -6.189 -3.312 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.407 -6.513 -1.174 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.859 -6.365 -2.847 1.00 0.00 H new ATOM 428 N HIS A 31 0.373 -2.090 -0.129 1.00 0.00 N ATOM 429 CA HIS A 31 0.500 -1.289 -1.341 1.00 0.00 C ATOM 430 C HIS A 31 0.355 0.197 -1.028 1.00 0.00 C ATOM 431 O HIS A 31 1.206 1.006 -1.398 1.00 0.00 O ATOM 432 CB HIS A 31 -0.550 -1.710 -2.369 1.00 0.00 C ATOM 433 CG HIS A 31 -0.992 -0.595 -3.266 1.00 0.00 C ATOM 434 ND1 HIS A 31 -0.381 -0.310 -4.469 1.00 0.00 N ATOM 435 CD2 HIS A 31 -1.992 0.307 -3.130 1.00 0.00 C ATOM 436 CE1 HIS A 31 -0.986 0.720 -5.034 1.00 0.00 C ATOM 437 NE2 HIS A 31 -1.967 1.113 -4.242 1.00 0.00 N ATOM 0 H HIS A 31 -0.464 -2.672 -0.094 1.00 0.00 H new ATOM 0 HA HIS A 31 1.493 -1.460 -1.757 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.145 -2.517 -2.979 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.418 -2.110 -1.846 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.681 0.379 -2.302 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.723 1.165 -5.982 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.603 1.889 -4.426 1.00 0.00 H new ATOM 445 N ARG A 32 -0.730 0.550 -0.345 1.00 0.00 N ATOM 446 CA ARG A 32 -0.988 1.938 0.016 1.00 0.00 C ATOM 447 C ARG A 32 0.304 2.644 0.419 1.00 0.00 C ATOM 448 O ARG A 32 0.418 3.864 0.307 1.00 0.00 O ATOM 449 CB ARG A 32 -2.000 2.010 1.161 1.00 0.00 C ATOM 450 CG ARG A 32 -3.380 1.494 0.788 1.00 0.00 C ATOM 451 CD ARG A 32 -4.282 1.386 2.007 1.00 0.00 C ATOM 452 NE ARG A 32 -4.781 2.689 2.436 1.00 0.00 N ATOM 453 CZ ARG A 32 -4.108 3.506 3.239 1.00 0.00 C ATOM 454 NH1 ARG A 32 -2.914 3.154 3.697 1.00 0.00 N ATOM 455 NH2 ARG A 32 -4.628 4.676 3.586 1.00 0.00 N ATOM 0 H ARG A 32 -1.444 -0.107 -0.031 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.401 2.444 -0.857 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.622 1.434 2.005 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.086 3.044 1.494 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.834 2.162 0.056 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.288 0.517 0.314 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.124 0.733 1.778 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.732 0.921 2.825 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.697 2.989 2.101 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.511 2.255 3.433 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.399 3.782 4.313 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.546 4.950 3.236 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.110 5.302 4.203 1.00 0.00 H new ATOM 469 N GLY A 33 1.275 1.867 0.890 1.00 0.00 N ATOM 470 CA GLY A 33 2.545 2.435 1.303 1.00 0.00 C ATOM 471 C GLY A 33 3.209 3.234 0.199 1.00 0.00 C ATOM 472 O GLY A 33 3.716 4.331 0.436 1.00 0.00 O ATOM 0 H GLY A 33 1.205 0.855 0.993 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.387 3.078 2.169 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.212 1.633 1.619 1.00 0.00 H new ATOM 476 N ILE A 34 3.210 2.682 -1.010 1.00 0.00 N ATOM 477 CA ILE A 34 3.818 3.350 -2.153 1.00 0.00 C ATOM 478 C ILE A 34 3.348 4.797 -2.259 1.00 0.00 C ATOM 479 O ILE A 34 4.035 5.645 -2.830 1.00 0.00 O ATOM 480 CB ILE A 34 3.494 2.620 -3.470 1.00 0.00 C ATOM 481 CG1 ILE A 34 2.006 2.758 -3.802 1.00 0.00 C ATOM 482 CG2 ILE A 34 3.886 1.154 -3.373 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.717 2.764 -5.287 1.00 0.00 C ATOM 0 H ILE A 34 2.797 1.774 -1.223 1.00 0.00 H new ATOM 0 HA ILE A 34 4.896 3.331 -1.992 1.00 0.00 H new ATOM 0 HB ILE A 34 4.071 3.078 -4.274 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.460 1.937 -3.337 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.628 3.681 -3.363 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.651 0.652 -4.311 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.955 1.076 -3.177 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.333 0.683 -2.561 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.644 2.865 -5.448 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.234 3.601 -5.755 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.064 1.830 -5.729 1.00 0.00 H new ATOM 495 N HIS A 35 2.173 5.074 -1.702 1.00 0.00 N ATOM 496 CA HIS A 35 1.612 6.420 -1.731 1.00 0.00 C ATOM 497 C HIS A 35 2.230 7.290 -0.641 1.00 0.00 C ATOM 498 O HIS A 35 2.754 8.370 -0.916 1.00 0.00 O ATOM 499 CB HIS A 35 0.094 6.366 -1.557 1.00 0.00 C ATOM 500 CG HIS A 35 -0.629 5.835 -2.757 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.627 6.473 -3.979 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.377 4.719 -2.917 1.00 0.00 C ATOM 503 CE1 HIS A 35 -1.345 5.772 -4.840 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.811 4.703 -4.220 1.00 0.00 N ATOM 0 H HIS A 35 1.591 4.385 -1.226 1.00 0.00 H new ATOM 0 HA HIS A 35 1.844 6.863 -2.700 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.143 5.742 -0.695 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.274 7.368 -1.336 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.593 3.979 -2.161 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.520 6.030 -5.874 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.398 3.983 -4.641 1.00 0.00 H new