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 24 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Set 1.2: A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Set 2.1: A 15 CYS SG : rot -147:sc= -1.08 USER MOD Set 2.2: A 18 CYS SG : rot -112:sc= -1.15 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -1.08 K(o=-6.2,f=-9.3) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -2.86 K(o=-6.2,f=-7!) 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= -0.74 K(o=-0.74,f=0.79) 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 25 ASN : amide:sc= -0.834 K(o=-0.83,f=-2.5) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 145 N TYR A 13 -11.428 -5.285 -2.579 1.00 0.00 N ATOM 146 CA TYR A 13 -10.774 -4.103 -2.029 1.00 0.00 C ATOM 147 C TYR A 13 -10.147 -3.262 -3.136 1.00 0.00 C ATOM 148 O TYR A 13 -9.444 -3.780 -4.004 1.00 0.00 O ATOM 149 CB TYR A 13 -9.703 -4.512 -1.016 1.00 0.00 C ATOM 150 CG TYR A 13 -10.176 -5.545 -0.018 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.823 -5.165 1.151 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.975 -6.901 -0.244 1.00 0.00 C ATOM 153 CE1 TYR A 13 -11.256 -6.105 2.066 1.00 0.00 C ATOM 154 CE2 TYR A 13 -10.406 -7.848 0.664 1.00 0.00 C ATOM 155 CZ TYR A 13 -11.046 -7.445 1.818 1.00 0.00 C ATOM 156 OH TYR A 13 -11.476 -8.385 2.726 1.00 0.00 O ATOM 0 HA TYR A 13 -11.531 -3.502 -1.525 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.839 -4.906 -1.552 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.367 -3.626 -0.477 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.990 -4.116 1.348 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.473 -7.220 -1.145 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.756 -5.792 2.971 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.243 -8.898 0.472 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.251 -9.281 2.400 1.00 0.00 H new ATOM 166 N LYS A 14 -10.407 -1.959 -3.100 1.00 0.00 N ATOM 167 CA LYS A 14 -9.869 -1.043 -4.098 1.00 0.00 C ATOM 168 C LYS A 14 -9.149 0.126 -3.431 1.00 0.00 C ATOM 169 O LYS A 14 -9.615 0.662 -2.425 1.00 0.00 O ATOM 170 CB LYS A 14 -10.991 -0.519 -4.997 1.00 0.00 C ATOM 171 CG LYS A 14 -10.527 0.513 -6.010 1.00 0.00 C ATOM 172 CD LYS A 14 -11.666 1.418 -6.446 1.00 0.00 C ATOM 173 CE LYS A 14 -11.341 2.137 -7.746 1.00 0.00 C ATOM 174 NZ LYS A 14 -12.468 2.998 -8.201 1.00 0.00 N ATOM 0 H LYS A 14 -10.988 -1.514 -2.389 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.150 -1.590 -4.707 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.443 -1.358 -5.526 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.769 -0.079 -4.373 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.728 1.115 -5.577 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.109 0.007 -6.881 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.573 0.827 -6.573 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.869 2.151 -5.665 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.449 2.749 -7.610 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.110 1.404 -8.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.207 3.471 -9.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.313 2.411 -8.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.673 3.714 -7.475 1.00 0.00 H new ATOM 188 N CYS A 15 -8.014 0.517 -3.999 1.00 0.00 N ATOM 189 CA CYS A 15 -7.230 1.622 -3.462 1.00 0.00 C ATOM 190 C CYS A 15 -7.809 2.964 -3.902 1.00 0.00 C ATOM 191 O CYS A 15 -7.833 3.281 -5.090 1.00 0.00 O ATOM 192 CB CYS A 15 -5.773 1.510 -3.915 1.00 0.00 C ATOM 193 SG CYS A 15 -4.607 2.494 -2.919 1.00 0.00 S ATOM 0 H CYS A 15 -7.616 0.084 -4.832 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.270 1.567 -2.374 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.472 0.463 -3.879 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.702 1.826 -4.956 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.639 2.918 -3.677 1.00 0.00 H new ATOM 198 N ASN A 16 -8.275 3.747 -2.934 1.00 0.00 N ATOM 199 CA ASN A 16 -8.854 5.054 -3.221 1.00 0.00 C ATOM 200 C ASN A 16 -7.765 6.073 -3.543 1.00 0.00 C ATOM 201 O ASN A 16 -8.042 7.261 -3.705 1.00 0.00 O ATOM 202 CB ASN A 16 -9.687 5.539 -2.032 1.00 0.00 C ATOM 203 CG ASN A 16 -10.726 6.567 -2.434 1.00 0.00 C ATOM 204 OD1 ASN A 16 -10.390 7.672 -2.859 1.00 0.00 O ATOM 205 ND2 ASN A 16 -11.997 6.206 -2.301 1.00 0.00 N ATOM 0 H ASN A 16 -8.263 3.499 -1.945 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.501 4.953 -4.092 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.184 4.687 -1.568 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.026 5.970 -1.280 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.741 6.856 -2.556 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -12.229 5.279 -1.944 1.00 0.00 H new ATOM 212 N GLU A 17 -6.527 5.599 -3.633 1.00 0.00 N ATOM 213 CA GLU A 17 -5.397 6.469 -3.935 1.00 0.00 C ATOM 214 C GLU A 17 -5.089 6.463 -5.430 1.00 0.00 C ATOM 215 O GLU A 17 -4.989 7.516 -6.060 1.00 0.00 O ATOM 216 CB GLU A 17 -4.161 6.030 -3.147 1.00 0.00 C ATOM 217 CG GLU A 17 -4.306 6.197 -1.644 1.00 0.00 C ATOM 218 CD GLU A 17 -3.928 7.588 -1.173 1.00 0.00 C ATOM 219 OE1 GLU A 17 -3.949 8.521 -2.002 1.00 0.00 O ATOM 220 OE2 GLU A 17 -3.611 7.743 0.025 1.00 0.00 O ATOM 0 H GLU A 17 -6.281 4.618 -3.501 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.665 7.484 -3.641 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.952 4.984 -3.369 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.300 6.606 -3.487 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.336 5.988 -1.357 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.678 5.463 -1.138 1.00 0.00 H new ATOM 227 N CYS A 18 -4.939 5.268 -5.992 1.00 0.00 N ATOM 228 CA CYS A 18 -4.642 5.122 -7.412 1.00 0.00 C ATOM 229 C CYS A 18 -5.846 4.562 -8.164 1.00 0.00 C ATOM 230 O CYS A 18 -6.187 5.033 -9.249 1.00 0.00 O ATOM 231 CB CYS A 18 -3.432 4.206 -7.609 1.00 0.00 C ATOM 232 SG CYS A 18 -3.555 2.613 -6.733 1.00 0.00 S ATOM 0 H CYS A 18 -5.018 4.386 -5.485 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.412 6.109 -7.814 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.305 4.014 -8.674 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.536 4.727 -7.270 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.676 2.575 -5.776 1.00 0.00 H new ATOM 237 N GLY A 19 -6.486 3.554 -7.581 1.00 0.00 N ATOM 238 CA GLY A 19 -7.644 2.947 -8.210 1.00 0.00 C ATOM 239 C GLY A 19 -7.419 1.488 -8.554 1.00 0.00 C ATOM 240 O GLY A 19 -8.051 0.952 -9.464 1.00 0.00 O ATOM 0 H GLY A 19 -6.223 3.146 -6.684 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.502 3.032 -7.543 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.891 3.497 -9.118 1.00 0.00 H new ATOM 244 N LYS A 20 -6.515 0.843 -7.825 1.00 0.00 N ATOM 245 CA LYS A 20 -6.207 -0.564 -8.057 1.00 0.00 C ATOM 246 C LYS A 20 -7.086 -1.463 -7.194 1.00 0.00 C ATOM 247 O LYS A 20 -7.880 -0.981 -6.386 1.00 0.00 O ATOM 248 CB LYS A 20 -4.731 -0.839 -7.760 1.00 0.00 C ATOM 249 CG LYS A 20 -3.822 -0.646 -8.961 1.00 0.00 C ATOM 250 CD LYS A 20 -2.404 -0.302 -8.539 1.00 0.00 C ATOM 251 CE LYS A 20 -1.550 0.104 -9.730 1.00 0.00 C ATOM 252 NZ LYS A 20 -0.309 0.810 -9.308 1.00 0.00 N ATOM 0 H LYS A 20 -5.982 1.272 -7.068 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.409 -0.787 -9.105 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.402 -0.180 -6.956 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.627 -1.861 -7.397 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.813 -1.556 -9.561 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.217 0.149 -9.593 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.427 0.510 -7.813 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.953 -1.161 -8.043 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.285 -0.783 -10.306 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.130 0.751 -10.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.245 1.070 -10.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.561 1.670 -8.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.257 0.184 -8.700 1.00 0.00 H new ATOM 266 N VAL A 21 -6.939 -2.772 -7.370 1.00 0.00 N ATOM 267 CA VAL A 21 -7.718 -3.739 -6.606 1.00 0.00 C ATOM 268 C VAL A 21 -6.874 -4.953 -6.234 1.00 0.00 C ATOM 269 O VAL A 21 -6.088 -5.448 -7.042 1.00 0.00 O ATOM 270 CB VAL A 21 -8.956 -4.209 -7.392 1.00 0.00 C ATOM 271 CG1 VAL A 21 -9.940 -4.912 -6.469 1.00 0.00 C ATOM 272 CG2 VAL A 21 -9.618 -3.034 -8.096 1.00 0.00 C ATOM 0 H VAL A 21 -6.287 -3.188 -8.035 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.045 -3.235 -5.697 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.634 -4.922 -8.151 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.808 -5.237 -7.042 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.459 -5.779 -6.017 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.259 -4.224 -5.686 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.491 -3.385 -8.646 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.928 -2.295 -7.357 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.910 -2.580 -8.789 1.00 0.00 H new ATOM 282 N PHE A 22 -7.043 -5.430 -5.005 1.00 0.00 N ATOM 283 CA PHE A 22 -6.297 -6.587 -4.524 1.00 0.00 C ATOM 284 C PHE A 22 -7.234 -7.620 -3.905 1.00 0.00 C ATOM 285 O PHE A 22 -7.939 -7.335 -2.936 1.00 0.00 O ATOM 286 CB PHE A 22 -5.248 -6.154 -3.498 1.00 0.00 C ATOM 287 CG PHE A 22 -4.416 -4.987 -3.947 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.937 -3.703 -3.940 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.112 -5.174 -4.377 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.174 -2.628 -4.354 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.343 -4.103 -4.791 1.00 0.00 C ATOM 292 CZ PHE A 22 -2.875 -2.828 -4.779 1.00 0.00 C ATOM 0 H PHE A 22 -7.690 -5.033 -4.324 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.794 -7.043 -5.377 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.749 -5.895 -2.565 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.591 -6.997 -3.284 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.951 -3.541 -3.607 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.692 -6.169 -4.389 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.593 -1.633 -4.345 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.328 -4.262 -5.123 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.276 -1.989 -5.101 1.00 0.00 H new ATOM 302 N THR A 23 -7.238 -8.822 -4.473 1.00 0.00 N ATOM 303 CA THR A 23 -8.089 -9.898 -3.979 1.00 0.00 C ATOM 304 C THR A 23 -7.999 -10.018 -2.462 1.00 0.00 C ATOM 305 O THR A 23 -8.908 -10.541 -1.818 1.00 0.00 O ATOM 306 CB THR A 23 -7.710 -11.249 -4.613 1.00 0.00 C ATOM 307 OG1 THR A 23 -8.583 -12.278 -4.132 1.00 0.00 O ATOM 308 CG2 THR A 23 -6.267 -11.611 -4.294 1.00 0.00 C ATOM 0 H THR A 23 -6.661 -9.075 -5.276 1.00 0.00 H new ATOM 0 HA THR A 23 -9.112 -9.647 -4.260 1.00 0.00 H new ATOM 0 HB THR A 23 -7.815 -11.160 -5.694 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.336 -13.134 -4.541 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.022 -12.569 -4.752 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.603 -10.841 -4.687 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.140 -11.683 -3.214 1.00 0.00 H new ATOM 316 N GLN A 24 -6.899 -9.529 -1.899 1.00 0.00 N ATOM 317 CA GLN A 24 -6.692 -9.583 -0.456 1.00 0.00 C ATOM 318 C GLN A 24 -6.339 -8.205 0.094 1.00 0.00 C ATOM 319 O GLN A 24 -5.501 -7.499 -0.463 1.00 0.00 O ATOM 320 CB GLN A 24 -5.583 -10.580 -0.116 1.00 0.00 C ATOM 321 CG GLN A 24 -5.959 -12.026 -0.395 1.00 0.00 C ATOM 322 CD GLN A 24 -4.896 -13.005 0.067 1.00 0.00 C ATOM 323 OE1 GLN A 24 -3.710 -12.678 0.105 1.00 0.00 O ATOM 324 NE2 GLN A 24 -5.317 -14.213 0.420 1.00 0.00 N ATOM 0 H GLN A 24 -6.138 -9.092 -2.419 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.622 -9.913 0.008 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.691 -10.328 -0.689 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.324 -10.477 0.938 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.900 -12.255 0.104 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.126 -12.154 -1.465 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.310 -14.441 0.373 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.648 -14.914 0.739 1.00 0.00 H new ATOM 333 N ASN A 25 -6.987 -7.829 1.193 1.00 0.00 N ATOM 334 CA ASN A 25 -6.743 -6.534 1.818 1.00 0.00 C ATOM 335 C ASN A 25 -5.266 -6.368 2.165 1.00 0.00 C ATOM 336 O ASN A 25 -4.672 -5.321 1.907 1.00 0.00 O ATOM 337 CB ASN A 25 -7.594 -6.386 3.081 1.00 0.00 C ATOM 338 CG ASN A 25 -7.138 -7.306 4.197 1.00 0.00 C ATOM 339 OD1 ASN A 25 -7.162 -8.529 4.058 1.00 0.00 O ATOM 340 ND2 ASN A 25 -6.720 -6.720 5.313 1.00 0.00 N ATOM 0 H ASN A 25 -7.684 -8.402 1.668 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.021 -5.756 1.107 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.551 -5.353 3.425 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.636 -6.599 2.841 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.402 -7.287 6.099 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.717 -5.703 5.385 1.00 0.00 H new ATOM 347 N SER A 26 -4.680 -7.407 2.750 1.00 0.00 N ATOM 348 CA SER A 26 -3.274 -7.376 3.135 1.00 0.00 C ATOM 349 C SER A 26 -2.410 -6.847 1.994 1.00 0.00 C ATOM 350 O SER A 26 -1.496 -6.050 2.209 1.00 0.00 O ATOM 351 CB SER A 26 -2.803 -8.773 3.541 1.00 0.00 C ATOM 352 OG SER A 26 -1.400 -8.801 3.739 1.00 0.00 O ATOM 0 H SER A 26 -5.157 -8.282 2.968 1.00 0.00 H new ATOM 0 HA SER A 26 -3.171 -6.704 3.987 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.309 -9.079 4.457 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.079 -9.492 2.769 1.00 0.00 H new ATOM 0 HG SER A 26 -1.124 -9.705 3.999 1.00 0.00 H new ATOM 358 N HIS A 27 -2.706 -7.297 0.778 1.00 0.00 N ATOM 359 CA HIS A 27 -1.958 -6.870 -0.399 1.00 0.00 C ATOM 360 C HIS A 27 -2.169 -5.383 -0.666 1.00 0.00 C ATOM 361 O HIS A 27 -1.289 -4.707 -1.201 1.00 0.00 O ATOM 362 CB HIS A 27 -2.380 -7.685 -1.621 1.00 0.00 C ATOM 363 CG HIS A 27 -1.636 -8.977 -1.766 1.00 0.00 C ATOM 364 ND1 HIS A 27 -0.759 -9.229 -2.799 1.00 0.00 N ATOM 365 CD2 HIS A 27 -1.642 -10.093 -0.999 1.00 0.00 C ATOM 366 CE1 HIS A 27 -0.258 -10.444 -2.663 1.00 0.00 C ATOM 367 NE2 HIS A 27 -0.777 -10.989 -1.577 1.00 0.00 N ATOM 0 H HIS A 27 -3.459 -7.957 0.583 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.899 -7.040 -0.207 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.448 -7.895 -1.556 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.227 -7.085 -2.518 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.220 -10.249 -0.100 1.00 0.00 H new ATOM 0 HE1 HIS A 27 0.454 -10.912 -3.326 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.569 -11.924 -1.225 1.00 0.00 H new ATOM 375 N LEU A 28 -3.340 -4.880 -0.292 1.00 0.00 N ATOM 376 CA LEU A 28 -3.667 -3.473 -0.492 1.00 0.00 C ATOM 377 C LEU A 28 -3.008 -2.603 0.573 1.00 0.00 C ATOM 378 O LEU A 28 -2.421 -1.566 0.266 1.00 0.00 O ATOM 379 CB LEU A 28 -5.183 -3.272 -0.464 1.00 0.00 C ATOM 380 CG LEU A 28 -5.670 -1.823 -0.497 1.00 0.00 C ATOM 381 CD1 LEU A 28 -5.213 -1.136 -1.775 1.00 0.00 C ATOM 382 CD2 LEU A 28 -7.185 -1.765 -0.370 1.00 0.00 C ATOM 0 H LEU A 28 -4.079 -5.426 0.151 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.285 -3.173 -1.468 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.615 -3.799 -1.315 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.575 -3.745 0.436 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.235 -1.295 0.351 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.569 -0.106 -1.781 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.124 -1.144 -1.823 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.618 -1.665 -2.637 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.513 -0.726 -0.395 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.641 -2.310 -1.197 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.489 -2.218 0.574 1.00 0.00 H new ATOM 394 N ALA A 29 -3.106 -3.035 1.826 1.00 0.00 N ATOM 395 CA ALA A 29 -2.515 -2.298 2.937 1.00 0.00 C ATOM 396 C ALA A 29 -1.033 -2.036 2.694 1.00 0.00 C ATOM 397 O ALA A 29 -0.554 -0.916 2.873 1.00 0.00 O ATOM 398 CB ALA A 29 -2.712 -3.060 4.239 1.00 0.00 C ATOM 0 H ALA A 29 -3.589 -3.891 2.097 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.020 -1.335 3.013 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.266 -2.499 5.060 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.778 -3.192 4.426 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.233 -4.037 4.165 1.00 0.00 H new ATOM 404 N ARG A 30 -0.311 -3.075 2.288 1.00 0.00 N ATOM 405 CA ARG A 30 1.118 -2.956 2.023 1.00 0.00 C ATOM 406 C ARG A 30 1.373 -2.080 0.800 1.00 0.00 C ATOM 407 O ARG A 30 2.399 -1.404 0.711 1.00 0.00 O ATOM 408 CB ARG A 30 1.735 -4.340 1.810 1.00 0.00 C ATOM 409 CG ARG A 30 1.422 -4.944 0.451 1.00 0.00 C ATOM 410 CD ARG A 30 1.799 -6.416 0.396 1.00 0.00 C ATOM 411 NE ARG A 30 3.218 -6.608 0.110 1.00 0.00 N ATOM 412 CZ ARG A 30 3.757 -7.787 -0.176 1.00 0.00 C ATOM 413 NH1 ARG A 30 2.999 -8.875 -0.215 1.00 0.00 N ATOM 414 NH2 ARG A 30 5.057 -7.881 -0.425 1.00 0.00 N ATOM 0 H ARG A 30 -0.692 -4.009 2.135 1.00 0.00 H new ATOM 0 HA ARG A 30 1.585 -2.486 2.889 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.816 -4.268 1.926 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.375 -5.013 2.589 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.359 -4.831 0.238 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.962 -4.400 -0.324 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.554 -6.889 1.347 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.204 -6.914 -0.370 1.00 0.00 H new ATOM 0 HE ARG A 30 3.829 -5.791 0.131 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.999 -8.807 -0.025 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.416 -9.779 -0.435 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.643 -7.047 -0.397 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.470 -8.787 -0.645 1.00 0.00 H new ATOM 428 N HIS A 31 0.434 -2.097 -0.140 1.00 0.00 N ATOM 429 CA HIS A 31 0.557 -1.303 -1.358 1.00 0.00 C ATOM 430 C HIS A 31 0.399 0.184 -1.056 1.00 0.00 C ATOM 431 O HIS A 31 1.252 0.994 -1.418 1.00 0.00 O ATOM 432 CB HIS A 31 -0.488 -1.741 -2.385 1.00 0.00 C ATOM 433 CG HIS A 31 -0.943 -0.635 -3.286 1.00 0.00 C ATOM 434 ND1 HIS A 31 -0.284 -0.291 -4.448 1.00 0.00 N ATOM 435 CD2 HIS A 31 -1.998 0.207 -3.191 1.00 0.00 C ATOM 436 CE1 HIS A 31 -0.914 0.715 -5.027 1.00 0.00 C ATOM 437 NE2 HIS A 31 -1.958 1.036 -4.285 1.00 0.00 N ATOM 0 H HIS A 31 -0.420 -2.651 -0.082 1.00 0.00 H new ATOM 0 HA HIS A 31 1.552 -1.468 -1.771 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.074 -2.546 -2.992 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.352 -2.150 -1.861 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.558 -0.743 -4.804 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.735 0.224 -2.401 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.624 1.194 -5.951 1.00 0.00 H new ATOM 445 N ARG A 32 -0.697 0.534 -0.392 1.00 0.00 N ATOM 446 CA ARG A 32 -0.968 1.924 -0.043 1.00 0.00 C ATOM 447 C ARG A 32 0.314 2.640 0.373 1.00 0.00 C ATOM 448 O ARG A 32 0.422 3.860 0.256 1.00 0.00 O ATOM 449 CB ARG A 32 -1.996 1.998 1.087 1.00 0.00 C ATOM 450 CG ARG A 32 -3.356 1.435 0.711 1.00 0.00 C ATOM 451 CD ARG A 32 -4.190 1.122 1.944 1.00 0.00 C ATOM 452 NE ARG A 32 -4.651 2.335 2.614 1.00 0.00 N ATOM 453 CZ ARG A 32 -5.063 2.366 3.877 1.00 0.00 C ATOM 454 NH1 ARG A 32 -5.072 1.256 4.602 1.00 0.00 N ATOM 455 NH2 ARG A 32 -5.467 3.508 4.417 1.00 0.00 N ATOM 0 H ARG A 32 -1.412 -0.125 -0.085 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.372 2.421 -0.925 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.613 1.454 1.951 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.114 3.038 1.392 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.887 2.151 0.084 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.225 0.529 0.119 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.050 0.517 1.656 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.600 0.526 2.639 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.657 3.206 2.083 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.762 0.376 4.191 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.389 1.282 5.571 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.462 4.364 3.863 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.783 3.530 5.387 1.00 0.00 H new ATOM 469 N GLY A 33 1.284 1.871 0.859 1.00 0.00 N ATOM 470 CA GLY A 33 2.545 2.449 1.286 1.00 0.00 C ATOM 471 C GLY A 33 3.208 3.264 0.194 1.00 0.00 C ATOM 472 O GLY A 33 3.707 4.362 0.446 1.00 0.00 O ATOM 0 H GLY A 33 1.219 0.859 0.965 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.374 3.083 2.156 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.219 1.652 1.600 1.00 0.00 H new ATOM 476 N ILE A 34 3.215 2.727 -1.022 1.00 0.00 N ATOM 477 CA ILE A 34 3.823 3.413 -2.155 1.00 0.00 C ATOM 478 C ILE A 34 3.292 4.837 -2.286 1.00 0.00 C ATOM 479 O ILE A 34 3.901 5.680 -2.945 1.00 0.00 O ATOM 480 CB ILE A 34 3.566 2.659 -3.473 1.00 0.00 C ATOM 481 CG1 ILE A 34 2.078 2.700 -3.828 1.00 0.00 C ATOM 482 CG2 ILE A 34 4.050 1.220 -3.363 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.811 2.697 -5.317 1.00 0.00 C ATOM 0 H ILE A 34 2.807 1.820 -1.247 1.00 0.00 H new ATOM 0 HA ILE A 34 4.896 3.444 -1.966 1.00 0.00 H new ATOM 0 HB ILE A 34 4.124 3.150 -4.270 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.581 1.841 -3.376 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.633 3.593 -3.389 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.862 0.700 -4.302 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.119 1.211 -3.151 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.516 0.717 -2.556 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.736 2.727 -5.494 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.278 3.570 -5.772 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.226 1.791 -5.759 1.00 0.00 H new ATOM 495 N HIS A 35 2.153 5.098 -1.652 1.00 0.00 N ATOM 496 CA HIS A 35 1.540 6.421 -1.695 1.00 0.00 C ATOM 497 C HIS A 35 2.076 7.304 -0.572 1.00 0.00 C ATOM 498 O HIS A 35 2.631 8.375 -0.820 1.00 0.00 O ATOM 499 CB HIS A 35 0.019 6.306 -1.588 1.00 0.00 C ATOM 500 CG HIS A 35 -0.608 5.573 -2.733 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.294 5.828 -4.052 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.535 4.587 -2.752 1.00 0.00 C ATOM 503 CE1 HIS A 35 -1.002 5.031 -4.832 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.763 4.268 -4.068 1.00 0.00 N ATOM 0 H HIS A 35 1.636 4.411 -1.103 1.00 0.00 H new ATOM 0 HA HIS A 35 1.795 6.882 -2.649 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.234 5.796 -0.659 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.410 7.307 -1.529 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.379 6.523 -4.374 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.007 4.135 -1.892 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.965 5.007 -5.911 1.00 0.00 H new