USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=6 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 -131:sc= 0.483 USER MOD Set 1.2: A 18 CYS SG : rot -100:sc= -0.552 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.11 K(o=-2.5,f=-9.1!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.335 K(o=-2.5,f=-9.3!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.311 X(o=-0.31,f=-0.014) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-2!) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.537 X(o=-0.54,f=-1) USER MOD Single : A 33 LYS NZ :NH3+ -153:sc= 0.0364 (180deg=-0.474) USER MOD ----------------------------------------------------------------- ATOM 137 N TYR A 13 2.369 9.184 4.123 1.00 0.00 N ATOM 138 CA TYR A 13 2.200 7.739 4.211 1.00 0.00 C ATOM 139 C TYR A 13 0.775 7.381 4.623 1.00 0.00 C ATOM 140 O TYR A 13 0.562 6.569 5.522 1.00 0.00 O ATOM 141 CB TYR A 13 3.196 7.147 5.210 1.00 0.00 C ATOM 142 CG TYR A 13 4.611 7.645 5.022 1.00 0.00 C ATOM 143 CD1 TYR A 13 5.235 7.570 3.783 1.00 0.00 C ATOM 144 CD2 TYR A 13 5.324 8.189 6.083 1.00 0.00 C ATOM 145 CE1 TYR A 13 6.528 8.023 3.606 1.00 0.00 C ATOM 146 CE2 TYR A 13 6.617 8.646 5.915 1.00 0.00 C ATOM 147 CZ TYR A 13 7.215 8.561 4.675 1.00 0.00 C ATOM 148 OH TYR A 13 8.503 9.013 4.504 1.00 0.00 O ATOM 0 HA TYR A 13 2.391 7.316 3.225 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.868 7.385 6.222 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.187 6.061 5.119 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.700 7.150 2.944 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.860 8.256 7.056 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.999 7.956 2.636 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.157 9.068 6.750 1.00 0.00 H new ATOM 0 HH TYR A 13 8.843 9.363 5.354 1.00 0.00 H new ATOM 158 N GLY A 14 -0.198 7.995 3.957 1.00 0.00 N ATOM 159 CA GLY A 14 -1.591 7.729 4.267 1.00 0.00 C ATOM 160 C GLY A 14 -2.115 6.491 3.566 1.00 0.00 C ATOM 161 O GLY A 14 -2.157 6.435 2.337 1.00 0.00 O ATOM 0 H GLY A 14 -0.047 8.672 3.209 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.703 7.608 5.344 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.195 8.589 3.978 1.00 0.00 H new ATOM 165 N CYS A 15 -2.513 5.494 4.349 1.00 0.00 N ATOM 166 CA CYS A 15 -3.034 4.249 3.798 1.00 0.00 C ATOM 167 C CYS A 15 -4.500 4.400 3.404 1.00 0.00 C ATOM 168 O CYS A 15 -5.252 5.136 4.042 1.00 0.00 O ATOM 169 CB CYS A 15 -2.882 3.114 4.813 1.00 0.00 C ATOM 170 SG CYS A 15 -3.923 1.660 4.464 1.00 0.00 S ATOM 0 H CYS A 15 -2.485 5.524 5.368 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.458 4.008 2.904 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.838 2.802 4.840 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.127 3.493 5.805 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.561 1.314 5.542 1.00 0.00 H new ATOM 175 N ASN A 16 -4.899 3.699 2.348 1.00 0.00 N ATOM 176 CA ASN A 16 -6.275 3.755 1.869 1.00 0.00 C ATOM 177 C ASN A 16 -7.017 2.461 2.189 1.00 0.00 C ATOM 178 O ASN A 16 -8.219 2.472 2.450 1.00 0.00 O ATOM 179 CB ASN A 16 -6.302 4.011 0.360 1.00 0.00 C ATOM 180 CG ASN A 16 -5.190 4.939 -0.088 1.00 0.00 C ATOM 181 OD1 ASN A 16 -5.397 6.142 -0.251 1.00 0.00 O ATOM 182 ND2 ASN A 16 -4.001 4.383 -0.291 1.00 0.00 N ATOM 0 H ASN A 16 -4.289 3.086 1.808 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.777 4.576 2.380 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.215 3.062 -0.169 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.265 4.442 0.084 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.214 4.957 -0.594 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.874 3.382 -0.144 1.00 0.00 H new ATOM 189 N GLU A 17 -6.290 1.348 2.168 1.00 0.00 N ATOM 190 CA GLU A 17 -6.879 0.046 2.457 1.00 0.00 C ATOM 191 C GLU A 17 -7.793 0.120 3.677 1.00 0.00 C ATOM 192 O GLU A 17 -8.917 -0.381 3.656 1.00 0.00 O ATOM 193 CB GLU A 17 -5.782 -0.995 2.690 1.00 0.00 C ATOM 194 CG GLU A 17 -5.120 -1.478 1.411 1.00 0.00 C ATOM 195 CD GLU A 17 -6.038 -2.343 0.569 1.00 0.00 C ATOM 196 OE1 GLU A 17 -6.265 -3.511 0.946 1.00 0.00 O ATOM 197 OE2 GLU A 17 -6.530 -1.850 -0.468 1.00 0.00 O ATOM 0 H GLU A 17 -5.293 1.322 1.954 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.476 -0.253 1.595 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.021 -0.569 3.344 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.210 -1.850 3.213 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.800 -0.617 0.825 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.223 -2.044 1.662 1.00 0.00 H new ATOM 204 N CYS A 18 -7.301 0.749 4.739 1.00 0.00 N ATOM 205 CA CYS A 18 -8.070 0.889 5.969 1.00 0.00 C ATOM 206 C CYS A 18 -8.223 2.359 6.351 1.00 0.00 C ATOM 207 O CYS A 18 -9.284 2.786 6.805 1.00 0.00 O ATOM 208 CB CYS A 18 -7.394 0.123 7.108 1.00 0.00 C ATOM 209 SG CYS A 18 -5.763 0.780 7.581 1.00 0.00 S ATOM 0 H CYS A 18 -6.373 1.170 4.772 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.062 0.471 5.797 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.047 0.139 7.980 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.282 -0.920 6.813 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.829 0.051 7.045 1.00 0.00 H new ATOM 214 N GLY A 19 -7.155 3.128 6.163 1.00 0.00 N ATOM 215 CA GLY A 19 -7.190 4.541 6.492 1.00 0.00 C ATOM 216 C GLY A 19 -6.290 4.887 7.661 1.00 0.00 C ATOM 217 O GLY A 19 -6.639 5.718 8.499 1.00 0.00 O ATOM 0 H GLY A 19 -6.266 2.797 5.789 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.887 5.121 5.620 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.214 4.831 6.728 1.00 0.00 H new ATOM 221 N LYS A 20 -5.126 4.247 7.719 1.00 0.00 N ATOM 222 CA LYS A 20 -4.172 4.490 8.794 1.00 0.00 C ATOM 223 C LYS A 20 -2.931 5.205 8.268 1.00 0.00 C ATOM 224 O LYS A 20 -2.235 4.695 7.391 1.00 0.00 O ATOM 225 CB LYS A 20 -3.771 3.170 9.457 1.00 0.00 C ATOM 226 CG LYS A 20 -4.818 2.627 10.414 1.00 0.00 C ATOM 227 CD LYS A 20 -4.195 1.736 11.475 1.00 0.00 C ATOM 228 CE LYS A 20 -5.248 1.171 12.416 1.00 0.00 C ATOM 229 NZ LYS A 20 -5.661 2.164 13.446 1.00 0.00 N ATOM 0 H LYS A 20 -4.821 3.556 7.033 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.652 5.130 9.535 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.579 2.428 8.682 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.836 3.314 9.998 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.339 3.456 10.894 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.564 2.062 9.856 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.658 0.918 10.995 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.463 2.306 12.047 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.120 0.860 11.841 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.856 0.280 12.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.379 1.741 14.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.834 2.442 14.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.059 3.004 12.979 1.00 0.00 H new ATOM 243 N ASN A 21 -2.659 6.386 8.812 1.00 0.00 N ATOM 244 CA ASN A 21 -1.501 7.170 8.398 1.00 0.00 C ATOM 245 C ASN A 21 -0.300 6.882 9.294 1.00 0.00 C ATOM 246 O ASN A 21 -0.425 6.214 10.321 1.00 0.00 O ATOM 247 CB ASN A 21 -1.831 8.664 8.433 1.00 0.00 C ATOM 248 CG ASN A 21 -3.251 8.953 7.986 1.00 0.00 C ATOM 249 OD1 ASN A 21 -3.642 8.616 6.868 1.00 0.00 O ATOM 250 ND2 ASN A 21 -4.030 9.581 8.859 1.00 0.00 N ATOM 0 H ASN A 21 -3.225 6.822 9.541 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.247 6.885 7.377 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.688 9.041 9.446 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.134 9.202 7.791 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.995 9.803 8.614 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.663 9.841 9.775 1.00 0.00 H new ATOM 257 N PHE A 22 0.862 7.391 8.899 1.00 0.00 N ATOM 258 CA PHE A 22 2.086 7.188 9.666 1.00 0.00 C ATOM 259 C PHE A 22 3.109 8.276 9.354 1.00 0.00 C ATOM 260 O PHE A 22 3.105 8.855 8.269 1.00 0.00 O ATOM 261 CB PHE A 22 2.680 5.811 9.363 1.00 0.00 C ATOM 262 CG PHE A 22 1.722 4.679 9.600 1.00 0.00 C ATOM 263 CD1 PHE A 22 1.545 4.159 10.872 1.00 0.00 C ATOM 264 CD2 PHE A 22 0.997 4.136 8.552 1.00 0.00 C ATOM 265 CE1 PHE A 22 0.664 3.117 11.093 1.00 0.00 C ATOM 266 CE2 PHE A 22 0.115 3.094 8.766 1.00 0.00 C ATOM 267 CZ PHE A 22 -0.053 2.584 10.039 1.00 0.00 C ATOM 0 H PHE A 22 0.982 7.947 8.052 1.00 0.00 H new ATOM 0 HA PHE A 22 1.835 7.242 10.725 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.009 5.787 8.324 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.566 5.662 9.981 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.102 4.572 11.700 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.123 4.532 7.555 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.536 2.720 12.089 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.442 2.679 7.939 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.743 1.771 10.210 1.00 0.00 H new ATOM 277 N GLY A 23 3.986 8.548 10.316 1.00 0.00 N ATOM 278 CA GLY A 23 5.003 9.566 10.126 1.00 0.00 C ATOM 279 C GLY A 23 6.368 8.975 9.834 1.00 0.00 C ATOM 280 O GLY A 23 7.391 9.630 10.033 1.00 0.00 O ATOM 0 H GLY A 23 4.010 8.082 11.223 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.710 10.219 9.304 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.063 10.187 11.020 1.00 0.00 H new ATOM 284 N ARG A 24 6.384 7.732 9.362 1.00 0.00 N ATOM 285 CA ARG A 24 7.633 7.052 9.045 1.00 0.00 C ATOM 286 C ARG A 24 7.446 6.086 7.879 1.00 0.00 C ATOM 287 O ARG A 24 6.480 5.323 7.840 1.00 0.00 O ATOM 288 CB ARG A 24 8.151 6.295 10.270 1.00 0.00 C ATOM 289 CG ARG A 24 9.062 7.125 11.159 1.00 0.00 C ATOM 290 CD ARG A 24 9.709 6.276 12.242 1.00 0.00 C ATOM 291 NE ARG A 24 10.923 5.617 11.769 1.00 0.00 N ATOM 292 CZ ARG A 24 11.704 4.873 12.543 1.00 0.00 C ATOM 293 NH1 ARG A 24 11.400 4.693 13.821 1.00 0.00 N ATOM 294 NH2 ARG A 24 12.793 4.305 12.040 1.00 0.00 N ATOM 0 H ARG A 24 5.546 7.176 9.191 1.00 0.00 H new ATOM 0 HA ARG A 24 8.365 7.806 8.755 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.301 5.948 10.858 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.691 5.409 9.937 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.836 7.594 10.552 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.488 7.929 11.620 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.948 6.904 13.100 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.999 5.524 12.586 1.00 0.00 H new ATOM 0 HE ARG A 24 11.185 5.735 10.790 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.564 5.127 14.212 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.002 4.121 14.413 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.031 4.440 11.057 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.392 3.734 12.636 1.00 0.00 H new ATOM 308 N HIS A 25 8.375 6.125 6.929 1.00 0.00 N ATOM 309 CA HIS A 25 8.313 5.254 5.761 1.00 0.00 C ATOM 310 C HIS A 25 8.175 3.793 6.180 1.00 0.00 C ATOM 311 O HIS A 25 7.261 3.095 5.742 1.00 0.00 O ATOM 312 CB HIS A 25 9.561 5.433 4.897 1.00 0.00 C ATOM 313 CG HIS A 25 9.729 4.367 3.859 1.00 0.00 C ATOM 314 ND1 HIS A 25 10.553 3.274 4.029 1.00 0.00 N ATOM 315 CD2 HIS A 25 9.172 4.229 2.633 1.00 0.00 C ATOM 316 CE1 HIS A 25 10.496 2.511 2.952 1.00 0.00 C ATOM 317 NE2 HIS A 25 9.665 3.069 2.090 1.00 0.00 N ATOM 0 H HIS A 25 9.180 6.751 6.945 1.00 0.00 H new ATOM 0 HA HIS A 25 7.435 5.532 5.178 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.515 6.404 4.404 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.440 5.443 5.541 1.00 0.00 H new ATOM 0 HD2 HIS A 25 8.470 4.906 2.169 1.00 0.00 H new ATOM 0 HE1 HIS A 25 11.037 1.588 2.802 1.00 0.00 H new ATOM 0 HE2 HIS A 25 9.428 2.698 1.170 1.00 0.00 H new ATOM 325 N SER A 26 9.089 3.338 7.030 1.00 0.00 N ATOM 326 CA SER A 26 9.073 1.959 7.505 1.00 0.00 C ATOM 327 C SER A 26 7.740 1.630 8.172 1.00 0.00 C ATOM 328 O SER A 26 7.110 0.619 7.861 1.00 0.00 O ATOM 329 CB SER A 26 10.220 1.721 8.488 1.00 0.00 C ATOM 330 OG SER A 26 11.472 2.012 7.890 1.00 0.00 O ATOM 0 H SER A 26 9.851 3.904 7.404 1.00 0.00 H new ATOM 0 HA SER A 26 9.201 1.303 6.644 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.082 2.344 9.371 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.206 0.684 8.824 1.00 0.00 H new ATOM 0 HG SER A 26 12.189 1.854 8.539 1.00 0.00 H new ATOM 336 N HIS A 27 7.317 2.492 9.091 1.00 0.00 N ATOM 337 CA HIS A 27 6.059 2.295 9.802 1.00 0.00 C ATOM 338 C HIS A 27 4.944 1.906 8.837 1.00 0.00 C ATOM 339 O HIS A 27 4.170 0.986 9.104 1.00 0.00 O ATOM 340 CB HIS A 27 5.673 3.565 10.561 1.00 0.00 C ATOM 341 CG HIS A 27 6.341 3.692 11.895 1.00 0.00 C ATOM 342 ND1 HIS A 27 5.866 4.508 12.900 1.00 0.00 N ATOM 343 CD2 HIS A 27 7.454 3.099 12.388 1.00 0.00 C ATOM 344 CE1 HIS A 27 6.658 4.413 13.953 1.00 0.00 C ATOM 345 NE2 HIS A 27 7.629 3.564 13.669 1.00 0.00 N ATOM 0 H HIS A 27 7.827 3.333 9.361 1.00 0.00 H new ATOM 0 HA HIS A 27 6.197 1.483 10.515 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.927 4.433 9.953 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.592 3.580 10.702 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.086 2.392 11.871 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.533 4.940 14.887 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.386 3.297 14.298 1.00 0.00 H new ATOM 353 N LEU A 28 4.867 2.613 7.714 1.00 0.00 N ATOM 354 CA LEU A 28 3.845 2.343 6.709 1.00 0.00 C ATOM 355 C LEU A 28 4.051 0.969 6.079 1.00 0.00 C ATOM 356 O LEU A 28 3.123 0.162 6.011 1.00 0.00 O ATOM 357 CB LEU A 28 3.870 3.422 5.625 1.00 0.00 C ATOM 358 CG LEU A 28 3.060 3.125 4.363 1.00 0.00 C ATOM 359 CD1 LEU A 28 1.570 3.156 4.666 1.00 0.00 C ATOM 360 CD2 LEU A 28 3.402 4.118 3.262 1.00 0.00 C ATOM 0 H LEU A 28 5.500 3.377 7.477 1.00 0.00 H new ATOM 0 HA LEU A 28 2.873 2.355 7.202 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.502 4.352 6.058 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.907 3.593 5.335 1.00 0.00 H new ATOM 0 HG LEU A 28 3.320 2.125 4.016 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.009 2.942 3.756 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.337 2.405 5.421 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.295 4.143 5.039 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.816 3.890 2.372 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.172 5.129 3.599 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.464 4.047 3.025 1.00 0.00 H new ATOM 372 N ILE A 29 5.272 0.709 5.624 1.00 0.00 N ATOM 373 CA ILE A 29 5.600 -0.569 5.003 1.00 0.00 C ATOM 374 C ILE A 29 5.062 -1.734 5.828 1.00 0.00 C ATOM 375 O ILE A 29 4.166 -2.455 5.390 1.00 0.00 O ATOM 376 CB ILE A 29 7.120 -0.736 4.829 1.00 0.00 C ATOM 377 CG1 ILE A 29 7.668 0.332 3.880 1.00 0.00 C ATOM 378 CG2 ILE A 29 7.444 -2.129 4.310 1.00 0.00 C ATOM 379 CD1 ILE A 29 6.981 0.353 2.533 1.00 0.00 C ATOM 0 H ILE A 29 6.051 1.366 5.674 1.00 0.00 H new ATOM 0 HA ILE A 29 5.128 -0.574 4.021 1.00 0.00 H new ATOM 0 HB ILE A 29 7.597 -0.611 5.801 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.563 1.311 4.348 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.735 0.163 3.732 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.523 -2.232 4.192 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.084 -2.874 5.019 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.958 -2.280 3.346 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.420 1.134 1.913 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.108 -0.613 2.045 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.918 0.553 2.670 1.00 0.00 H new ATOM 391 N GLU A 30 5.616 -1.910 7.023 1.00 0.00 N ATOM 392 CA GLU A 30 5.191 -2.988 7.909 1.00 0.00 C ATOM 393 C GLU A 30 3.671 -3.013 8.046 1.00 0.00 C ATOM 394 O GLU A 30 3.050 -4.075 8.003 1.00 0.00 O ATOM 395 CB GLU A 30 5.835 -2.828 9.288 1.00 0.00 C ATOM 396 CG GLU A 30 7.353 -2.899 9.263 1.00 0.00 C ATOM 397 CD GLU A 30 7.867 -4.141 8.561 1.00 0.00 C ATOM 398 OE1 GLU A 30 7.109 -5.128 8.470 1.00 0.00 O ATOM 399 OE2 GLU A 30 9.029 -4.124 8.103 1.00 0.00 O ATOM 0 H GLU A 30 6.359 -1.321 7.400 1.00 0.00 H new ATOM 0 HA GLU A 30 5.515 -3.932 7.471 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.531 -1.871 9.713 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.454 -3.606 9.950 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.746 -2.014 8.762 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.731 -2.881 10.285 1.00 0.00 H new ATOM 406 N HIS A 31 3.078 -1.834 8.211 1.00 0.00 N ATOM 407 CA HIS A 31 1.631 -1.720 8.354 1.00 0.00 C ATOM 408 C HIS A 31 0.915 -2.387 7.183 1.00 0.00 C ATOM 409 O HIS A 31 -0.001 -3.187 7.376 1.00 0.00 O ATOM 410 CB HIS A 31 1.221 -0.250 8.446 1.00 0.00 C ATOM 411 CG HIS A 31 -0.201 0.001 8.049 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.260 -0.123 8.923 1.00 0.00 N ATOM 413 CD2 HIS A 31 -0.736 0.374 6.863 1.00 0.00 C ATOM 414 CE1 HIS A 31 -2.385 0.160 8.292 1.00 0.00 C ATOM 415 NE2 HIS A 31 -2.095 0.466 7.040 1.00 0.00 N ATOM 0 H HIS A 31 3.577 -0.945 8.249 1.00 0.00 H new ATOM 0 HA HIS A 31 1.340 -2.229 9.273 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.371 0.097 9.468 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.878 0.342 7.809 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.195 0.564 5.948 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.374 0.144 8.726 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.770 0.728 6.322 1.00 0.00 H new ATOM 423 N LEU A 32 1.338 -2.052 5.969 1.00 0.00 N ATOM 424 CA LEU A 32 0.737 -2.618 4.766 1.00 0.00 C ATOM 425 C LEU A 32 0.700 -4.142 4.841 1.00 0.00 C ATOM 426 O LEU A 32 -0.107 -4.788 4.173 1.00 0.00 O ATOM 427 CB LEU A 32 1.516 -2.176 3.526 1.00 0.00 C ATOM 428 CG LEU A 32 1.056 -0.872 2.874 1.00 0.00 C ATOM 429 CD1 LEU A 32 2.163 -0.287 2.011 1.00 0.00 C ATOM 430 CD2 LEU A 32 -0.201 -1.104 2.047 1.00 0.00 C ATOM 0 H LEU A 32 2.095 -1.391 5.792 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.287 -2.251 4.694 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.566 -2.071 3.799 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.458 -2.971 2.782 1.00 0.00 H new ATOM 0 HG LEU A 32 0.822 -0.157 3.662 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.817 0.641 1.555 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.037 -0.084 2.629 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.429 -0.998 1.229 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.514 -0.165 1.590 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.007 -1.836 1.266 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.997 -1.477 2.692 1.00 0.00 H new ATOM 442 N LYS A 33 1.579 -4.710 5.660 1.00 0.00 N ATOM 443 CA LYS A 33 1.645 -6.157 5.826 1.00 0.00 C ATOM 444 C LYS A 33 0.321 -6.707 6.346 1.00 0.00 C ATOM 445 O LYS A 33 -0.298 -7.563 5.713 1.00 0.00 O ATOM 446 CB LYS A 33 2.776 -6.529 6.787 1.00 0.00 C ATOM 447 CG LYS A 33 4.104 -5.873 6.448 1.00 0.00 C ATOM 448 CD LYS A 33 4.928 -6.735 5.507 1.00 0.00 C ATOM 449 CE LYS A 33 5.812 -5.887 4.605 1.00 0.00 C ATOM 450 NZ LYS A 33 5.010 -5.052 3.668 1.00 0.00 N ATOM 0 H LYS A 33 2.255 -4.190 6.219 1.00 0.00 H new ATOM 0 HA LYS A 33 1.844 -6.600 4.850 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.489 -6.246 7.800 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.904 -7.611 6.783 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.924 -4.901 5.989 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.666 -5.693 7.364 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.548 -7.419 6.087 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.264 -7.347 4.896 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.443 -5.242 5.217 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.477 -6.535 4.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.568 -4.858 2.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.141 -5.560 3.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.761 -4.154 4.130 1.00 0.00 H new ATOM 464 N ARG A 34 -0.109 -6.208 7.501 1.00 0.00 N ATOM 465 CA ARG A 34 -1.360 -6.649 8.105 1.00 0.00 C ATOM 466 C ARG A 34 -2.438 -6.844 7.042 1.00 0.00 C ATOM 467 O ARG A 34 -3.265 -7.752 7.140 1.00 0.00 O ATOM 468 CB ARG A 34 -1.834 -5.635 9.147 1.00 0.00 C ATOM 469 CG ARG A 34 -2.710 -4.534 8.571 1.00 0.00 C ATOM 470 CD ARG A 34 -3.329 -3.683 9.668 1.00 0.00 C ATOM 471 NE ARG A 34 -4.591 -4.241 10.147 1.00 0.00 N ATOM 472 CZ ARG A 34 -5.501 -3.537 10.811 1.00 0.00 C ATOM 473 NH1 ARG A 34 -5.290 -2.255 11.074 1.00 0.00 N ATOM 474 NH2 ARG A 34 -6.625 -4.116 11.214 1.00 0.00 N ATOM 0 H ARG A 34 0.391 -5.498 8.037 1.00 0.00 H new ATOM 0 HA ARG A 34 -1.180 -7.606 8.595 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -2.389 -6.159 9.926 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.964 -5.183 9.624 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.115 -3.902 7.911 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.499 -4.976 7.963 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.630 -3.600 10.500 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -3.498 -2.674 9.292 1.00 0.00 H new ATOM 0 HE ARG A 34 -4.784 -5.225 9.961 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -4.427 -1.807 10.766 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -5.991 -1.717 11.584 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -6.791 -5.102 11.014 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -7.323 -3.575 11.724 1.00 0.00 H new ATOM 488 N HIS A 35 -2.423 -5.986 6.027 1.00 0.00 N ATOM 489 CA HIS A 35 -3.399 -6.064 4.946 1.00 0.00 C ATOM 490 C HIS A 35 -3.040 -7.179 3.969 1.00 0.00 C ATOM 491 O HIS A 35 -3.855 -8.056 3.685 1.00 0.00 O ATOM 492 CB HIS A 35 -3.480 -4.728 4.207 1.00 0.00 C ATOM 493 CG HIS A 35 -3.811 -3.570 5.097 1.00 0.00 C ATOM 494 ND1 HIS A 35 -4.610 -3.684 6.215 1.00 0.00 N ATOM 495 CD2 HIS A 35 -3.445 -2.268 5.029 1.00 0.00 C ATOM 496 CE1 HIS A 35 -4.723 -2.503 6.795 1.00 0.00 C ATOM 497 NE2 HIS A 35 -4.025 -1.627 6.096 1.00 0.00 N ATOM 0 H HIS A 35 -1.746 -5.229 5.930 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.372 -6.288 5.383 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.527 -4.536 3.715 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.234 -4.801 3.424 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -5.046 -4.546 6.543 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.815 -1.818 4.276 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.290 -2.290 7.689 1.00 0.00 H new