USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 177 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 140:sc= -0.705 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= -0.433 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -3.75 K(o=-4.8,f=-8.6) USER MOD Set 1.4: A 35 HIS : no HD1:sc= 0.0809 K(o=-4.8,f=-9.1!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0547 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -1.57 K(o=-1.6,f=-5!) USER MOD Single : A 25 HIS : no HD1:sc= -0.0595 X(o=-0.059,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.038 USER MOD Single : A 27 HIS : no HD1:sc= -2.49 K(o=-2.5,f=-4.8!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 137 N TYR A 13 2.129 9.404 4.143 1.00 0.00 N ATOM 138 CA TYR A 13 1.907 7.964 4.184 1.00 0.00 C ATOM 139 C TYR A 13 0.513 7.642 4.712 1.00 0.00 C ATOM 140 O TYR A 13 0.329 7.392 5.902 1.00 0.00 O ATOM 141 CB TYR A 13 2.964 7.289 5.060 1.00 0.00 C ATOM 142 CG TYR A 13 4.378 7.725 4.748 1.00 0.00 C ATOM 143 CD1 TYR A 13 4.955 7.448 3.514 1.00 0.00 C ATOM 144 CD2 TYR A 13 5.137 8.413 5.686 1.00 0.00 C ATOM 145 CE1 TYR A 13 6.246 7.844 3.224 1.00 0.00 C ATOM 146 CE2 TYR A 13 6.429 8.814 5.404 1.00 0.00 C ATOM 147 CZ TYR A 13 6.979 8.527 4.172 1.00 0.00 C ATOM 148 OH TYR A 13 8.266 8.924 3.889 1.00 0.00 O ATOM 0 HA TYR A 13 1.988 7.581 3.167 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.749 7.505 6.106 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.890 6.209 4.936 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.384 6.914 2.769 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.710 8.638 6.652 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.679 7.620 2.260 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.005 9.349 6.144 1.00 0.00 H new ATOM 0 HH TYR A 13 8.641 9.394 4.663 1.00 0.00 H new ATOM 158 N GLY A 14 -0.469 7.649 3.814 1.00 0.00 N ATOM 159 CA GLY A 14 -1.835 7.356 4.207 1.00 0.00 C ATOM 160 C GLY A 14 -2.395 6.142 3.493 1.00 0.00 C ATOM 161 O GLY A 14 -2.588 6.161 2.277 1.00 0.00 O ATOM 0 H GLY A 14 -0.342 7.852 2.823 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.873 7.190 5.284 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.464 8.221 3.996 1.00 0.00 H new ATOM 165 N CYS A 15 -2.656 5.081 4.250 1.00 0.00 N ATOM 166 CA CYS A 15 -3.196 3.851 3.683 1.00 0.00 C ATOM 167 C CYS A 15 -4.691 3.988 3.408 1.00 0.00 C ATOM 168 O CYS A 15 -5.463 4.357 4.292 1.00 0.00 O ATOM 169 CB CYS A 15 -2.946 2.676 4.631 1.00 0.00 C ATOM 170 SG CYS A 15 -3.896 1.176 4.222 1.00 0.00 S ATOM 0 H CYS A 15 -2.502 5.049 5.258 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.687 3.662 2.738 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.883 2.434 4.620 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.193 2.984 5.647 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.146 0.128 4.393 1.00 0.00 H new ATOM 175 N ASN A 16 -5.090 3.689 2.177 1.00 0.00 N ATOM 176 CA ASN A 16 -6.492 3.779 1.785 1.00 0.00 C ATOM 177 C ASN A 16 -7.213 2.458 2.035 1.00 0.00 C ATOM 178 O ASN A 16 -8.393 2.441 2.382 1.00 0.00 O ATOM 179 CB ASN A 16 -6.606 4.163 0.308 1.00 0.00 C ATOM 180 CG ASN A 16 -8.047 4.236 -0.161 1.00 0.00 C ATOM 181 OD1 ASN A 16 -8.906 4.791 0.524 1.00 0.00 O ATOM 182 ND2 ASN A 16 -8.316 3.674 -1.333 1.00 0.00 N ATOM 0 H ASN A 16 -4.463 3.382 1.433 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.964 4.551 2.392 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.125 5.128 0.148 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.066 3.434 -0.297 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -9.267 3.691 -1.700 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.571 3.225 -1.866 1.00 0.00 H new ATOM 189 N GLU A 17 -6.493 1.355 1.858 1.00 0.00 N ATOM 190 CA GLU A 17 -7.065 0.029 2.065 1.00 0.00 C ATOM 191 C GLU A 17 -7.974 0.014 3.291 1.00 0.00 C ATOM 192 O GLU A 17 -9.158 -0.311 3.197 1.00 0.00 O ATOM 193 CB GLU A 17 -5.954 -1.010 2.227 1.00 0.00 C ATOM 194 CG GLU A 17 -5.130 -1.222 0.968 1.00 0.00 C ATOM 195 CD GLU A 17 -5.845 -2.076 -0.060 1.00 0.00 C ATOM 196 OE1 GLU A 17 -6.717 -1.538 -0.775 1.00 0.00 O ATOM 197 OE2 GLU A 17 -5.533 -3.282 -0.151 1.00 0.00 O ATOM 0 H GLU A 17 -5.514 1.353 1.572 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.662 -0.222 1.188 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.293 -0.699 3.036 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.397 -1.960 2.525 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.891 -0.254 0.528 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.184 -1.694 1.233 1.00 0.00 H new ATOM 204 N CYS A 18 -7.411 0.368 4.442 1.00 0.00 N ATOM 205 CA CYS A 18 -8.168 0.395 5.687 1.00 0.00 C ATOM 206 C CYS A 18 -8.408 1.830 6.147 1.00 0.00 C ATOM 207 O CYS A 18 -9.491 2.168 6.622 1.00 0.00 O ATOM 208 CB CYS A 18 -7.427 -0.384 6.776 1.00 0.00 C ATOM 209 SG CYS A 18 -5.885 0.408 7.337 1.00 0.00 S ATOM 0 H CYS A 18 -6.433 0.640 4.538 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.134 -0.076 5.506 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.090 -0.511 7.632 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.195 -1.381 6.401 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.147 0.700 6.307 1.00 0.00 H new ATOM 214 N GLY A 19 -7.388 2.671 6.002 1.00 0.00 N ATOM 215 CA GLY A 19 -7.508 4.059 6.406 1.00 0.00 C ATOM 216 C GLY A 19 -6.626 4.396 7.592 1.00 0.00 C ATOM 217 O GLY A 19 -7.085 4.988 8.569 1.00 0.00 O ATOM 0 H GLY A 19 -6.481 2.415 5.612 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.244 4.703 5.567 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.547 4.272 6.657 1.00 0.00 H new ATOM 221 N LYS A 20 -5.355 4.016 7.509 1.00 0.00 N ATOM 222 CA LYS A 20 -4.405 4.280 8.583 1.00 0.00 C ATOM 223 C LYS A 20 -3.163 4.986 8.050 1.00 0.00 C ATOM 224 O LYS A 20 -2.449 4.451 7.203 1.00 0.00 O ATOM 225 CB LYS A 20 -4.006 2.973 9.271 1.00 0.00 C ATOM 226 CG LYS A 20 -4.948 2.561 10.389 1.00 0.00 C ATOM 227 CD LYS A 20 -4.305 1.539 11.313 1.00 0.00 C ATOM 228 CE LYS A 20 -3.334 2.197 12.281 1.00 0.00 C ATOM 229 NZ LYS A 20 -2.264 1.257 12.717 1.00 0.00 N ATOM 0 H LYS A 20 -4.959 3.524 6.708 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.889 4.933 9.309 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.969 2.177 8.527 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.999 3.078 9.676 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.238 3.440 10.964 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.860 2.144 9.962 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.080 1.015 11.873 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.779 0.791 10.720 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.881 3.068 11.806 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.879 2.557 13.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.622 1.743 13.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.694 0.438 13.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.727 0.933 11.887 1.00 0.00 H new ATOM 243 N ASN A 21 -2.911 6.190 8.552 1.00 0.00 N ATOM 244 CA ASN A 21 -1.754 6.969 8.126 1.00 0.00 C ATOM 245 C ASN A 21 -0.596 6.804 9.107 1.00 0.00 C ATOM 246 O ASN A 21 -0.762 6.247 10.192 1.00 0.00 O ATOM 247 CB ASN A 21 -2.126 8.448 8.003 1.00 0.00 C ATOM 248 CG ASN A 21 -3.102 8.707 6.872 1.00 0.00 C ATOM 249 OD1 ASN A 21 -3.845 7.815 6.463 1.00 0.00 O ATOM 250 ND2 ASN A 21 -3.104 9.932 6.360 1.00 0.00 N ATOM 0 H ASN A 21 -3.492 6.648 9.254 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.437 6.599 7.151 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.563 8.789 8.942 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.222 9.035 7.841 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.739 10.165 5.596 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.471 10.641 6.730 1.00 0.00 H new ATOM 257 N PHE A 22 0.576 7.293 8.717 1.00 0.00 N ATOM 258 CA PHE A 22 1.762 7.200 9.560 1.00 0.00 C ATOM 259 C PHE A 22 2.758 8.305 9.222 1.00 0.00 C ATOM 260 O PHE A 22 2.672 8.932 8.167 1.00 0.00 O ATOM 261 CB PHE A 22 2.426 5.831 9.395 1.00 0.00 C ATOM 262 CG PHE A 22 1.466 4.682 9.512 1.00 0.00 C ATOM 263 CD1 PHE A 22 1.108 4.185 10.755 1.00 0.00 C ATOM 264 CD2 PHE A 22 0.922 4.098 8.379 1.00 0.00 C ATOM 265 CE1 PHE A 22 0.226 3.127 10.865 1.00 0.00 C ATOM 266 CE2 PHE A 22 0.039 3.040 8.483 1.00 0.00 C ATOM 267 CZ PHE A 22 -0.310 2.554 9.728 1.00 0.00 C ATOM 0 H PHE A 22 0.730 7.758 7.822 1.00 0.00 H new ATOM 0 HA PHE A 22 1.450 7.322 10.597 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.915 5.788 8.422 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.206 5.721 10.149 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.523 4.629 11.648 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.191 4.474 7.403 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.044 2.748 11.840 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.378 2.594 7.592 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.000 1.728 9.812 1.00 0.00 H new ATOM 277 N GLY A 23 3.704 8.539 10.127 1.00 0.00 N ATOM 278 CA GLY A 23 4.703 9.568 9.907 1.00 0.00 C ATOM 279 C GLY A 23 5.971 9.022 9.282 1.00 0.00 C ATOM 280 O GLY A 23 6.487 9.584 8.316 1.00 0.00 O ATOM 0 H GLY A 23 3.796 8.034 11.008 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.287 10.341 9.261 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.946 10.043 10.857 1.00 0.00 H new ATOM 284 N ARG A 24 6.476 7.923 9.835 1.00 0.00 N ATOM 285 CA ARG A 24 7.693 7.303 9.327 1.00 0.00 C ATOM 286 C ARG A 24 7.390 6.416 8.123 1.00 0.00 C ATOM 287 O ARG A 24 6.365 5.734 8.083 1.00 0.00 O ATOM 288 CB ARG A 24 8.367 6.477 10.425 1.00 0.00 C ATOM 289 CG ARG A 24 9.111 7.318 11.449 1.00 0.00 C ATOM 290 CD ARG A 24 8.165 7.887 12.496 1.00 0.00 C ATOM 291 NE ARG A 24 7.804 6.895 13.504 1.00 0.00 N ATOM 292 CZ ARG A 24 8.612 6.519 14.488 1.00 0.00 C ATOM 293 NH1 ARG A 24 9.822 7.050 14.596 1.00 0.00 N ATOM 294 NH2 ARG A 24 8.211 5.610 15.368 1.00 0.00 N ATOM 0 H ARG A 24 6.061 7.445 10.634 1.00 0.00 H new ATOM 0 HA ARG A 24 8.370 8.097 9.011 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.610 5.882 10.937 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.065 5.778 9.965 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.872 6.710 11.937 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.630 8.133 10.944 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.634 8.743 12.981 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.262 8.253 12.008 1.00 0.00 H new ATOM 0 HE ARG A 24 6.880 6.467 13.449 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.134 7.749 13.922 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.441 6.759 15.353 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.281 5.199 15.289 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.833 5.322 16.123 1.00 0.00 H new ATOM 308 N HIS A 25 8.287 6.431 7.142 1.00 0.00 N ATOM 309 CA HIS A 25 8.116 5.629 5.936 1.00 0.00 C ATOM 310 C HIS A 25 7.908 4.158 6.288 1.00 0.00 C ATOM 311 O HIS A 25 6.877 3.571 5.959 1.00 0.00 O ATOM 312 CB HIS A 25 9.331 5.779 5.021 1.00 0.00 C ATOM 313 CG HIS A 25 9.373 4.774 3.911 1.00 0.00 C ATOM 314 ND1 HIS A 25 8.768 4.976 2.689 1.00 0.00 N ATOM 315 CD2 HIS A 25 9.955 3.554 3.844 1.00 0.00 C ATOM 316 CE1 HIS A 25 8.974 3.923 1.919 1.00 0.00 C ATOM 317 NE2 HIS A 25 9.692 3.046 2.596 1.00 0.00 N ATOM 0 H HIS A 25 9.140 6.990 7.159 1.00 0.00 H new ATOM 0 HA HIS A 25 7.230 5.989 5.412 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.331 6.781 4.593 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.238 5.687 5.618 1.00 0.00 H new ATOM 0 HD2 HIS A 25 10.521 3.070 4.626 1.00 0.00 H new ATOM 0 HE1 HIS A 25 8.616 3.800 0.907 1.00 0.00 H new ATOM 0 HE2 HIS A 25 10.001 2.138 2.248 1.00 0.00 H new ATOM 325 N SER A 26 8.894 3.569 6.957 1.00 0.00 N ATOM 326 CA SER A 26 8.821 2.167 7.348 1.00 0.00 C ATOM 327 C SER A 26 7.478 1.854 8.001 1.00 0.00 C ATOM 328 O SER A 26 6.802 0.894 7.630 1.00 0.00 O ATOM 329 CB SER A 26 9.961 1.824 8.310 1.00 0.00 C ATOM 330 OG SER A 26 9.944 2.673 9.444 1.00 0.00 O ATOM 0 H SER A 26 9.753 4.041 7.239 1.00 0.00 H new ATOM 0 HA SER A 26 8.918 1.559 6.449 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.872 0.785 8.628 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.917 1.919 7.795 1.00 0.00 H new ATOM 0 HG SER A 26 10.681 2.432 10.044 1.00 0.00 H new ATOM 336 N HIS A 27 7.097 2.672 8.978 1.00 0.00 N ATOM 337 CA HIS A 27 5.835 2.484 9.684 1.00 0.00 C ATOM 338 C HIS A 27 4.733 2.052 8.721 1.00 0.00 C ATOM 339 O HIS A 27 4.004 1.095 8.984 1.00 0.00 O ATOM 340 CB HIS A 27 5.428 3.774 10.397 1.00 0.00 C ATOM 341 CG HIS A 27 4.606 3.545 11.628 1.00 0.00 C ATOM 342 ND1 HIS A 27 3.794 4.512 12.182 1.00 0.00 N ATOM 343 CD2 HIS A 27 4.472 2.449 12.411 1.00 0.00 C ATOM 344 CE1 HIS A 27 3.198 4.022 13.254 1.00 0.00 C ATOM 345 NE2 HIS A 27 3.592 2.771 13.415 1.00 0.00 N ATOM 0 H HIS A 27 7.644 3.471 9.298 1.00 0.00 H new ATOM 0 HA HIS A 27 5.975 1.697 10.425 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.326 4.328 10.668 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.864 4.399 9.705 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.965 1.498 12.272 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.506 4.553 13.891 1.00 0.00 H new ATOM 0 HE2 HIS A 27 3.291 2.146 14.163 1.00 0.00 H new ATOM 353 N LEU A 28 4.617 2.764 7.605 1.00 0.00 N ATOM 354 CA LEU A 28 3.603 2.455 6.603 1.00 0.00 C ATOM 355 C LEU A 28 3.803 1.050 6.041 1.00 0.00 C ATOM 356 O LEU A 28 2.921 0.198 6.148 1.00 0.00 O ATOM 357 CB LEU A 28 3.649 3.481 5.469 1.00 0.00 C ATOM 358 CG LEU A 28 2.866 3.121 4.206 1.00 0.00 C ATOM 359 CD1 LEU A 28 1.373 3.295 4.436 1.00 0.00 C ATOM 360 CD2 LEU A 28 3.329 3.971 3.031 1.00 0.00 C ATOM 0 H LEU A 28 5.212 3.559 7.372 1.00 0.00 H new ATOM 0 HA LEU A 28 2.626 2.498 7.085 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.270 4.430 5.849 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.691 3.641 5.193 1.00 0.00 H new ATOM 0 HG LEU A 28 3.057 2.074 3.969 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.832 3.034 3.526 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.052 2.644 5.249 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.164 4.332 4.698 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.761 3.701 2.141 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.168 5.025 3.259 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.390 3.796 2.851 1.00 0.00 H new ATOM 372 N ILE A 29 4.967 0.817 5.446 1.00 0.00 N ATOM 373 CA ILE A 29 5.284 -0.485 4.871 1.00 0.00 C ATOM 374 C ILE A 29 4.898 -1.613 5.821 1.00 0.00 C ATOM 375 O ILE A 29 4.183 -2.540 5.441 1.00 0.00 O ATOM 376 CB ILE A 29 6.782 -0.602 4.534 1.00 0.00 C ATOM 377 CG1 ILE A 29 7.201 0.517 3.578 1.00 0.00 C ATOM 378 CG2 ILE A 29 7.083 -1.965 3.928 1.00 0.00 C ATOM 379 CD1 ILE A 29 6.478 0.480 2.250 1.00 0.00 C ATOM 0 H ILE A 29 5.707 1.512 5.349 1.00 0.00 H new ATOM 0 HA ILE A 29 4.706 -0.574 3.951 1.00 0.00 H new ATOM 0 HB ILE A 29 7.356 -0.501 5.455 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.017 1.479 4.056 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.274 0.449 3.400 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.146 -2.033 3.695 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.817 -2.746 4.640 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.502 -2.093 3.015 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.825 1.302 1.624 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.682 -0.468 1.751 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.405 0.579 2.417 1.00 0.00 H new ATOM 391 N GLU A 30 5.374 -1.527 7.059 1.00 0.00 N ATOM 392 CA GLU A 30 5.078 -2.541 8.064 1.00 0.00 C ATOM 393 C GLU A 30 3.571 -2.709 8.239 1.00 0.00 C ATOM 394 O GLU A 30 3.059 -3.828 8.262 1.00 0.00 O ATOM 395 CB GLU A 30 5.720 -2.168 9.402 1.00 0.00 C ATOM 396 CG GLU A 30 5.198 -2.981 10.575 1.00 0.00 C ATOM 397 CD GLU A 30 5.503 -4.461 10.441 1.00 0.00 C ATOM 398 OE1 GLU A 30 6.427 -4.808 9.675 1.00 0.00 O ATOM 399 OE2 GLU A 30 4.819 -5.270 11.100 1.00 0.00 O ATOM 0 H GLU A 30 5.966 -0.765 7.390 1.00 0.00 H new ATOM 0 HA GLU A 30 5.495 -3.488 7.722 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.799 -2.304 9.328 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.545 -1.110 9.597 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.639 -2.605 11.498 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.120 -2.842 10.658 1.00 0.00 H new ATOM 406 N HIS A 31 2.867 -1.588 8.364 1.00 0.00 N ATOM 407 CA HIS A 31 1.419 -1.610 8.537 1.00 0.00 C ATOM 408 C HIS A 31 0.749 -2.388 7.409 1.00 0.00 C ATOM 409 O HIS A 31 -0.143 -3.204 7.648 1.00 0.00 O ATOM 410 CB HIS A 31 0.869 -0.185 8.586 1.00 0.00 C ATOM 411 CG HIS A 31 -0.586 -0.092 8.241 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.587 -0.551 9.071 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.206 0.411 7.149 1.00 0.00 C ATOM 414 CE1 HIS A 31 -2.760 -0.335 8.504 1.00 0.00 C ATOM 415 NE2 HIS A 31 -2.557 0.249 7.336 1.00 0.00 N ATOM 0 H HIS A 31 3.276 -0.654 8.349 1.00 0.00 H new ATOM 0 HA HIS A 31 1.198 -2.110 9.480 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.024 0.221 9.586 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.438 0.439 7.897 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.444 -0.989 9.981 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.728 0.857 6.290 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.721 -0.592 8.923 1.00 0.00 H new ATOM 423 N LEU A 32 1.183 -2.131 6.180 1.00 0.00 N ATOM 424 CA LEU A 32 0.624 -2.807 5.014 1.00 0.00 C ATOM 425 C LEU A 32 0.779 -4.320 5.136 1.00 0.00 C ATOM 426 O LEU A 32 -0.088 -5.080 4.704 1.00 0.00 O ATOM 427 CB LEU A 32 1.308 -2.315 3.738 1.00 0.00 C ATOM 428 CG LEU A 32 0.810 -0.980 3.182 1.00 0.00 C ATOM 429 CD1 LEU A 32 1.922 -0.269 2.426 1.00 0.00 C ATOM 430 CD2 LEU A 32 -0.397 -1.195 2.282 1.00 0.00 C ATOM 0 H LEU A 32 1.920 -1.460 5.965 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.439 -2.571 4.963 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.377 -2.229 3.933 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.185 -3.076 2.967 1.00 0.00 H new ATOM 0 HG LEU A 32 0.507 -0.350 4.018 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.550 0.679 2.038 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.758 -0.082 3.100 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.256 -0.894 1.598 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.738 -0.235 1.895 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.120 -1.843 1.451 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.199 -1.661 2.854 1.00 0.00 H new ATOM 442 N LYS A 33 1.887 -4.751 5.729 1.00 0.00 N ATOM 443 CA LYS A 33 2.155 -6.172 5.912 1.00 0.00 C ATOM 444 C LYS A 33 0.905 -6.904 6.391 1.00 0.00 C ATOM 445 O LYS A 33 0.465 -7.872 5.771 1.00 0.00 O ATOM 446 CB LYS A 33 3.293 -6.373 6.915 1.00 0.00 C ATOM 447 CG LYS A 33 4.582 -5.673 6.521 1.00 0.00 C ATOM 448 CD LYS A 33 5.308 -6.422 5.417 1.00 0.00 C ATOM 449 CE LYS A 33 4.869 -5.949 4.040 1.00 0.00 C ATOM 450 NZ LYS A 33 5.959 -6.080 3.034 1.00 0.00 N ATOM 0 H LYS A 33 2.615 -4.135 6.092 1.00 0.00 H new ATOM 0 HA LYS A 33 2.451 -6.587 4.949 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.975 -6.007 7.891 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.487 -7.440 7.022 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.360 -4.659 6.189 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.232 -5.588 7.392 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.383 -6.280 5.526 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.116 -7.491 5.514 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.004 -6.528 3.716 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.552 -4.908 4.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.620 -5.747 2.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.775 -5.507 3.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.245 -7.077 2.960 1.00 0.00 H new ATOM 464 N ARG A 34 0.338 -6.434 7.497 1.00 0.00 N ATOM 465 CA ARG A 34 -0.862 -7.044 8.059 1.00 0.00 C ATOM 466 C ARG A 34 -1.861 -7.391 6.959 1.00 0.00 C ATOM 467 O ARG A 34 -2.162 -8.562 6.726 1.00 0.00 O ATOM 468 CB ARG A 34 -1.511 -6.102 9.074 1.00 0.00 C ATOM 469 CG ARG A 34 -0.594 -5.723 10.226 1.00 0.00 C ATOM 470 CD ARG A 34 -0.668 -6.740 11.354 1.00 0.00 C ATOM 471 NE ARG A 34 0.417 -6.569 12.317 1.00 0.00 N ATOM 472 CZ ARG A 34 1.685 -6.864 12.055 1.00 0.00 C ATOM 473 NH1 ARG A 34 2.026 -7.342 10.866 1.00 0.00 N ATOM 474 NH2 ARG A 34 2.616 -6.681 12.983 1.00 0.00 N ATOM 0 H ARG A 34 0.690 -5.633 8.022 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.569 -7.965 8.564 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.831 -5.195 8.562 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.407 -6.575 9.475 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.433 -5.650 9.867 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.870 -4.738 10.604 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.626 -6.645 11.866 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.628 -7.747 10.938 1.00 0.00 H new ATOM 0 HE ARG A 34 0.188 -6.203 13.241 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.314 -7.484 10.150 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.001 -7.568 10.667 1.00 0.00 H new ATOM 0 HH21 ARG A 34 2.358 -6.313 13.899 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.590 -6.908 12.780 1.00 0.00 H new ATOM 488 N HIS A 35 -2.373 -6.365 6.287 1.00 0.00 N ATOM 489 CA HIS A 35 -3.339 -6.561 5.211 1.00 0.00 C ATOM 490 C HIS A 35 -2.980 -7.786 4.376 1.00 0.00 C ATOM 491 O HIS A 35 -3.821 -8.652 4.131 1.00 0.00 O ATOM 492 CB HIS A 35 -3.400 -5.321 4.320 1.00 0.00 C ATOM 493 CG HIS A 35 -3.737 -4.065 5.063 1.00 0.00 C ATOM 494 ND1 HIS A 35 -4.726 -4.000 6.022 1.00 0.00 N ATOM 495 CD2 HIS A 35 -3.208 -2.821 4.985 1.00 0.00 C ATOM 496 CE1 HIS A 35 -4.792 -2.770 6.500 1.00 0.00 C ATOM 497 NE2 HIS A 35 -3.881 -2.035 5.888 1.00 0.00 N ATOM 0 H HIS A 35 -2.135 -5.390 6.468 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.319 -6.724 5.660 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.438 -5.193 3.824 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.143 -5.481 3.539 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.406 -2.506 4.334 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.475 -2.424 7.262 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.706 -1.045 6.058 1.00 0.00 H new