USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 185 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= -0.0164 X(o=-0.3,f=-0.26) USER MOD Set 1.2: A 27 ASN : amide:sc= -0.285 K(o=-0.3,f=-1.3) USER MOD Set 2.1: A 15 CYS SG : rot 140:sc= 0.762 USER MOD Set 2.2: A 18 CYS SG : rot -45:sc= 0.717 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -4.2! C(o=-7.3!,f=-9.8!) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -4.59! C(o=-7.3!,f=-7.3!) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0929 USER MOD Single : A 20 LYS NZ :NH3+ 164:sc=-0.00651 (180deg=-0.123) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0804 K(o=-0.08,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 136 N HIS A 13 0.820 10.121 -3.562 1.00 0.00 N ATOM 137 CA HIS A 13 0.249 8.791 -3.383 1.00 0.00 C ATOM 138 C HIS A 13 -1.092 8.868 -2.661 1.00 0.00 C ATOM 139 O HIS A 13 -1.156 9.232 -1.486 1.00 0.00 O ATOM 140 CB HIS A 13 1.214 7.900 -2.599 1.00 0.00 C ATOM 141 CG HIS A 13 2.547 7.734 -3.260 1.00 0.00 C ATOM 142 ND1 HIS A 13 2.833 6.702 -4.129 1.00 0.00 N ATOM 143 CD2 HIS A 13 3.676 8.477 -3.176 1.00 0.00 C ATOM 144 CE1 HIS A 13 4.080 6.817 -4.550 1.00 0.00 C ATOM 145 NE2 HIS A 13 4.613 7.886 -3.987 1.00 0.00 N ATOM 0 HA HIS A 13 0.086 8.357 -4.369 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.361 8.323 -1.605 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.760 6.918 -2.463 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.814 9.368 -2.582 1.00 0.00 H new ATOM 0 HE1 HIS A 13 4.579 6.150 -5.238 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.566 8.219 -4.131 1.00 0.00 H new ATOM 153 N ARG A 14 -2.162 8.524 -3.371 1.00 0.00 N ATOM 154 CA ARG A 14 -3.502 8.556 -2.797 1.00 0.00 C ATOM 155 C ARG A 14 -3.926 7.167 -2.328 1.00 0.00 C ATOM 156 O ARG A 14 -3.624 6.163 -2.973 1.00 0.00 O ATOM 157 CB ARG A 14 -4.505 9.089 -3.822 1.00 0.00 C ATOM 158 CG ARG A 14 -5.948 9.036 -3.346 1.00 0.00 C ATOM 159 CD ARG A 14 -6.911 8.847 -4.508 1.00 0.00 C ATOM 160 NE ARG A 14 -6.662 7.602 -5.228 1.00 0.00 N ATOM 161 CZ ARG A 14 -7.510 7.079 -6.107 1.00 0.00 C ATOM 162 NH1 ARG A 14 -8.656 7.690 -6.372 1.00 0.00 N ATOM 163 NH2 ARG A 14 -7.212 5.941 -6.722 1.00 0.00 N ATOM 0 H ARG A 14 -2.127 8.220 -4.344 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.486 9.222 -1.934 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.249 10.120 -4.066 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.413 8.512 -4.742 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.068 8.218 -2.636 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.192 9.957 -2.816 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.935 8.851 -4.134 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.819 9.688 -5.195 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.789 7.106 -5.046 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.889 8.564 -5.901 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.305 7.286 -7.047 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.331 5.467 -6.520 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.864 5.540 -7.397 1.00 0.00 H new ATOM 177 N CYS A 15 -4.628 7.118 -1.201 1.00 0.00 N ATOM 178 CA CYS A 15 -5.094 5.854 -0.644 1.00 0.00 C ATOM 179 C CYS A 15 -6.357 5.378 -1.356 1.00 0.00 C ATOM 180 O CYS A 15 -7.031 6.155 -2.031 1.00 0.00 O ATOM 181 CB CYS A 15 -5.364 6.002 0.855 1.00 0.00 C ATOM 182 SG CYS A 15 -5.553 4.419 1.736 1.00 0.00 S ATOM 0 H CYS A 15 -4.887 7.940 -0.655 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.312 5.109 -0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.545 6.562 1.307 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.269 6.593 0.994 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.968 4.494 2.894 1.00 0.00 H new ATOM 187 N SER A 16 -6.671 4.097 -1.198 1.00 0.00 N ATOM 188 CA SER A 16 -7.851 3.516 -1.828 1.00 0.00 C ATOM 189 C SER A 16 -8.873 3.089 -0.778 1.00 0.00 C ATOM 190 O SER A 16 -10.080 3.144 -1.012 1.00 0.00 O ATOM 191 CB SER A 16 -7.456 2.315 -2.690 1.00 0.00 C ATOM 192 OG SER A 16 -7.187 1.178 -1.888 1.00 0.00 O ATOM 0 H SER A 16 -6.125 3.441 -0.639 1.00 0.00 H new ATOM 0 HA SER A 16 -8.305 4.277 -2.463 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.258 2.087 -3.392 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.575 2.563 -3.282 1.00 0.00 H new ATOM 0 HG SER A 16 -6.939 0.424 -2.462 1.00 0.00 H new ATOM 198 N ASP A 17 -8.379 2.663 0.380 1.00 0.00 N ATOM 199 CA ASP A 17 -9.247 2.226 1.467 1.00 0.00 C ATOM 200 C ASP A 17 -10.099 3.383 1.980 1.00 0.00 C ATOM 201 O ASP A 17 -11.313 3.252 2.140 1.00 0.00 O ATOM 202 CB ASP A 17 -8.415 1.643 2.610 1.00 0.00 C ATOM 203 CG ASP A 17 -8.110 0.172 2.412 1.00 0.00 C ATOM 204 OD1 ASP A 17 -9.024 -0.656 2.611 1.00 0.00 O ATOM 205 OD2 ASP A 17 -6.958 -0.152 2.057 1.00 0.00 O ATOM 0 H ASP A 17 -7.382 2.611 0.590 1.00 0.00 H new ATOM 0 HA ASP A 17 -9.911 1.453 1.081 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.480 2.197 2.694 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.950 1.777 3.550 1.00 0.00 H new ATOM 210 N CYS A 18 -9.455 4.517 2.238 1.00 0.00 N ATOM 211 CA CYS A 18 -10.151 5.697 2.734 1.00 0.00 C ATOM 212 C CYS A 18 -10.314 6.738 1.630 1.00 0.00 C ATOM 213 O CYS A 18 -11.403 7.270 1.419 1.00 0.00 O ATOM 214 CB CYS A 18 -9.391 6.305 3.914 1.00 0.00 C ATOM 215 SG CYS A 18 -7.641 6.668 3.564 1.00 0.00 S ATOM 0 H CYS A 18 -8.451 4.643 2.111 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.142 5.389 3.068 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.889 7.226 4.217 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.447 5.620 4.760 1.00 0.00 H new ATOM 0 HG CYS A 18 -7.104 5.659 2.944 1.00 0.00 H new ATOM 220 N GLY A 19 -9.221 7.022 0.927 1.00 0.00 N ATOM 221 CA GLY A 19 -9.264 7.997 -0.147 1.00 0.00 C ATOM 222 C GLY A 19 -8.498 9.262 0.187 1.00 0.00 C ATOM 223 O GLY A 19 -8.877 10.356 -0.233 1.00 0.00 O ATOM 0 H GLY A 19 -8.308 6.595 1.082 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.850 7.554 -1.053 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.302 8.251 -0.362 1.00 0.00 H new ATOM 227 N LYS A 20 -7.418 9.114 0.947 1.00 0.00 N ATOM 228 CA LYS A 20 -6.596 10.253 1.340 1.00 0.00 C ATOM 229 C LYS A 20 -5.521 10.534 0.295 1.00 0.00 C ATOM 230 O LYS A 20 -5.483 9.896 -0.758 1.00 0.00 O ATOM 231 CB LYS A 20 -5.946 9.994 2.700 1.00 0.00 C ATOM 232 CG LYS A 20 -6.774 10.486 3.874 1.00 0.00 C ATOM 233 CD LYS A 20 -6.086 10.204 5.199 1.00 0.00 C ATOM 234 CE LYS A 20 -5.186 11.357 5.616 1.00 0.00 C ATOM 235 NZ LYS A 20 -5.971 12.535 6.078 1.00 0.00 N ATOM 0 H LYS A 20 -7.091 8.216 1.303 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.242 11.127 1.415 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.772 8.924 2.812 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.971 10.480 2.725 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.948 11.557 3.774 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.751 10.002 3.860 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.836 10.030 5.970 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.496 9.291 5.117 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.521 11.028 6.415 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.556 11.648 4.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.348 13.184 6.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.374 13.028 5.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.740 12.217 6.702 1.00 0.00 H new ATOM 249 N PHE A 21 -4.648 11.490 0.593 1.00 0.00 N ATOM 250 CA PHE A 21 -3.571 11.854 -0.320 1.00 0.00 C ATOM 251 C PHE A 21 -2.269 12.090 0.440 1.00 0.00 C ATOM 252 O PHE A 21 -2.281 12.475 1.609 1.00 0.00 O ATOM 253 CB PHE A 21 -3.947 13.108 -1.112 1.00 0.00 C ATOM 254 CG PHE A 21 -2.996 13.417 -2.233 1.00 0.00 C ATOM 255 CD1 PHE A 21 -3.118 12.781 -3.457 1.00 0.00 C ATOM 256 CD2 PHE A 21 -1.981 14.344 -2.061 1.00 0.00 C ATOM 257 CE1 PHE A 21 -2.245 13.063 -4.491 1.00 0.00 C ATOM 258 CE2 PHE A 21 -1.105 14.631 -3.091 1.00 0.00 C ATOM 259 CZ PHE A 21 -1.237 13.989 -4.307 1.00 0.00 C ATOM 0 H PHE A 21 -4.665 12.027 1.460 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.421 11.026 -1.013 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.950 12.983 -1.521 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.984 13.960 -0.433 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.905 12.056 -3.606 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.873 14.848 -1.112 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.351 12.560 -5.441 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.318 15.356 -2.945 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.553 14.211 -5.113 1.00 0.00 H new ATOM 269 N PHE A 22 -1.147 11.856 -0.232 1.00 0.00 N ATOM 270 CA PHE A 22 0.163 12.041 0.379 1.00 0.00 C ATOM 271 C PHE A 22 1.192 12.477 -0.660 1.00 0.00 C ATOM 272 O PHE A 22 0.914 12.483 -1.861 1.00 0.00 O ATOM 273 CB PHE A 22 0.622 10.748 1.055 1.00 0.00 C ATOM 274 CG PHE A 22 -0.352 10.225 2.072 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.576 9.710 1.678 1.00 0.00 C ATOM 276 CD2 PHE A 22 -0.044 10.249 3.423 1.00 0.00 C ATOM 277 CE1 PHE A 22 -2.475 9.229 2.612 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.938 9.769 4.361 1.00 0.00 C ATOM 279 CZ PHE A 22 -2.155 9.258 3.955 1.00 0.00 C ATOM 0 H PHE A 22 -1.119 11.538 -1.201 1.00 0.00 H new ATOM 0 HA PHE A 22 0.077 12.825 1.131 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.783 9.986 0.292 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.583 10.922 1.540 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.831 9.684 0.629 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.906 10.648 3.747 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.426 8.831 2.291 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.685 9.793 5.411 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.855 8.882 4.686 1.00 0.00 H new ATOM 289 N LEU A 23 2.380 12.841 -0.192 1.00 0.00 N ATOM 290 CA LEU A 23 3.452 13.280 -1.079 1.00 0.00 C ATOM 291 C LEU A 23 4.681 12.389 -0.930 1.00 0.00 C ATOM 292 O LEU A 23 5.337 12.052 -1.915 1.00 0.00 O ATOM 293 CB LEU A 23 3.823 14.734 -0.784 1.00 0.00 C ATOM 294 CG LEU A 23 2.810 15.789 -1.231 1.00 0.00 C ATOM 295 CD1 LEU A 23 2.722 15.836 -2.748 1.00 0.00 C ATOM 296 CD2 LEU A 23 1.443 15.506 -0.624 1.00 0.00 C ATOM 0 H LEU A 23 2.626 12.841 0.798 1.00 0.00 H new ATOM 0 HA LEU A 23 3.094 13.205 -2.106 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.976 14.838 0.290 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.778 14.949 -1.264 1.00 0.00 H new ATOM 0 HG LEU A 23 3.148 16.763 -0.877 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.996 16.592 -3.047 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.699 16.087 -3.162 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.408 14.863 -3.125 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.735 16.266 -0.953 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.097 14.524 -0.947 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.517 15.525 0.463 1.00 0.00 H new ATOM 308 N GLN A 24 4.984 12.010 0.307 1.00 0.00 N ATOM 309 CA GLN A 24 6.134 11.157 0.584 1.00 0.00 C ATOM 310 C GLN A 24 5.708 9.700 0.732 1.00 0.00 C ATOM 311 O GLN A 24 4.921 9.360 1.616 1.00 0.00 O ATOM 312 CB GLN A 24 6.848 11.624 1.854 1.00 0.00 C ATOM 313 CG GLN A 24 7.087 13.124 1.901 1.00 0.00 C ATOM 314 CD GLN A 24 8.332 13.492 2.683 1.00 0.00 C ATOM 315 OE1 GLN A 24 9.454 13.324 2.203 1.00 0.00 O ATOM 316 NE2 GLN A 24 8.142 13.999 3.896 1.00 0.00 N ATOM 0 H GLN A 24 4.450 12.280 1.133 1.00 0.00 H new ATOM 0 HA GLN A 24 6.821 11.231 -0.259 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.257 11.331 2.722 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.806 11.109 1.933 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.175 13.506 0.884 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.222 13.612 2.351 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.195 14.121 4.255 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.943 14.266 4.468 1.00 0.00 H new ATOM 325 N ALA A 25 6.232 8.844 -0.139 1.00 0.00 N ATOM 326 CA ALA A 25 5.906 7.423 -0.103 1.00 0.00 C ATOM 327 C ALA A 25 5.808 6.918 1.332 1.00 0.00 C ATOM 328 O ALA A 25 4.765 6.418 1.754 1.00 0.00 O ATOM 329 CB ALA A 25 6.946 6.625 -0.876 1.00 0.00 C ATOM 0 H ALA A 25 6.884 9.109 -0.878 1.00 0.00 H new ATOM 0 HA ALA A 25 4.933 7.286 -0.575 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.691 5.566 -0.842 1.00 0.00 H new ATOM 0 HB2 ALA A 25 6.965 6.960 -1.913 1.00 0.00 H new ATOM 0 HB3 ALA A 25 7.928 6.777 -0.428 1.00 0.00 H new ATOM 335 N SER A 26 6.900 7.052 2.078 1.00 0.00 N ATOM 336 CA SER A 26 6.938 6.605 3.465 1.00 0.00 C ATOM 337 C SER A 26 5.658 6.997 4.197 1.00 0.00 C ATOM 338 O SER A 26 4.953 6.145 4.736 1.00 0.00 O ATOM 339 CB SER A 26 8.151 7.200 4.182 1.00 0.00 C ATOM 340 OG SER A 26 7.960 7.208 5.587 1.00 0.00 O ATOM 0 H SER A 26 7.770 7.467 1.745 1.00 0.00 H new ATOM 0 HA SER A 26 7.020 5.518 3.468 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.042 6.622 3.936 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.323 8.217 3.829 1.00 0.00 H new ATOM 0 HG SER A 26 8.750 7.592 6.022 1.00 0.00 H new ATOM 346 N ASN A 27 5.365 8.293 4.212 1.00 0.00 N ATOM 347 CA ASN A 27 4.171 8.799 4.878 1.00 0.00 C ATOM 348 C ASN A 27 2.923 8.075 4.383 1.00 0.00 C ATOM 349 O ASN A 27 1.971 7.868 5.136 1.00 0.00 O ATOM 350 CB ASN A 27 4.028 10.304 4.641 1.00 0.00 C ATOM 351 CG ASN A 27 5.162 11.097 5.261 1.00 0.00 C ATOM 352 OD1 ASN A 27 5.927 10.576 6.073 1.00 0.00 O ATOM 353 ND2 ASN A 27 5.275 12.365 4.881 1.00 0.00 N ATOM 0 H ASN A 27 5.938 9.012 3.770 1.00 0.00 H new ATOM 0 HA ASN A 27 4.277 8.614 5.947 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.996 10.499 3.569 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.080 10.646 5.056 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.018 12.948 5.265 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.618 12.755 4.205 1.00 0.00 H new ATOM 360 N PHE A 28 2.935 7.690 3.111 1.00 0.00 N ATOM 361 CA PHE A 28 1.804 6.988 2.514 1.00 0.00 C ATOM 362 C PHE A 28 1.782 5.525 2.947 1.00 0.00 C ATOM 363 O PHE A 28 0.716 4.932 3.111 1.00 0.00 O ATOM 364 CB PHE A 28 1.869 7.079 0.988 1.00 0.00 C ATOM 365 CG PHE A 28 0.895 6.173 0.291 1.00 0.00 C ATOM 366 CD1 PHE A 28 1.232 4.859 0.007 1.00 0.00 C ATOM 367 CD2 PHE A 28 -0.359 6.633 -0.079 1.00 0.00 C ATOM 368 CE1 PHE A 28 0.338 4.022 -0.634 1.00 0.00 C ATOM 369 CE2 PHE A 28 -1.257 5.801 -0.719 1.00 0.00 C ATOM 370 CZ PHE A 28 -0.908 4.494 -0.998 1.00 0.00 C ATOM 0 H PHE A 28 3.715 7.852 2.474 1.00 0.00 H new ATOM 0 HA PHE A 28 0.888 7.465 2.861 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.676 8.108 0.685 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.879 6.834 0.660 1.00 0.00 H new ATOM 0 HD1 PHE A 28 2.205 4.485 0.290 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -0.637 7.654 0.136 1.00 0.00 H new ATOM 0 HE1 PHE A 28 0.613 3.000 -0.850 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -2.231 6.172 -1.001 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.608 3.842 -1.500 1.00 0.00 H new ATOM 380 N ILE A 29 2.966 4.950 3.129 1.00 0.00 N ATOM 381 CA ILE A 29 3.083 3.558 3.542 1.00 0.00 C ATOM 382 C ILE A 29 2.661 3.379 4.997 1.00 0.00 C ATOM 383 O ILE A 29 1.863 2.499 5.317 1.00 0.00 O ATOM 384 CB ILE A 29 4.523 3.038 3.370 1.00 0.00 C ATOM 385 CG1 ILE A 29 4.965 3.171 1.911 1.00 0.00 C ATOM 386 CG2 ILE A 29 4.623 1.591 3.830 1.00 0.00 C ATOM 387 CD1 ILE A 29 6.385 2.713 1.666 1.00 0.00 C ATOM 0 H ILE A 29 3.858 5.427 2.997 1.00 0.00 H new ATOM 0 HA ILE A 29 2.418 2.982 2.899 1.00 0.00 H new ATOM 0 HB ILE A 29 5.188 3.641 3.988 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.291 2.590 1.281 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.870 4.213 1.604 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.646 1.238 3.702 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.345 1.524 4.882 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.949 0.973 3.236 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.630 2.836 0.611 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.069 3.310 2.269 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.481 1.663 1.941 1.00 0.00 H new ATOM 399 N GLN A 30 3.202 4.221 5.872 1.00 0.00 N ATOM 400 CA GLN A 30 2.880 4.156 7.292 1.00 0.00 C ATOM 401 C GLN A 30 1.415 4.504 7.535 1.00 0.00 C ATOM 402 O GLN A 30 0.932 4.448 8.666 1.00 0.00 O ATOM 403 CB GLN A 30 3.780 5.106 8.085 1.00 0.00 C ATOM 404 CG GLN A 30 5.246 5.025 7.691 1.00 0.00 C ATOM 405 CD GLN A 30 6.175 5.461 8.807 1.00 0.00 C ATOM 406 OE1 GLN A 30 5.728 5.828 9.894 1.00 0.00 O ATOM 407 NE2 GLN A 30 7.476 5.422 8.544 1.00 0.00 N ATOM 0 H GLN A 30 3.865 4.955 5.622 1.00 0.00 H new ATOM 0 HA GLN A 30 3.053 3.135 7.631 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.430 6.128 7.943 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.685 4.881 9.147 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.485 4.001 7.404 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.418 5.650 6.815 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.802 5.111 7.629 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.149 5.703 9.257 1.00 0.00 H new ATOM 416 N HIS A 31 0.712 4.864 6.465 1.00 0.00 N ATOM 417 CA HIS A 31 -0.699 5.221 6.562 1.00 0.00 C ATOM 418 C HIS A 31 -1.585 4.047 6.159 1.00 0.00 C ATOM 419 O HIS A 31 -2.631 3.809 6.765 1.00 0.00 O ATOM 420 CB HIS A 31 -1.002 6.431 5.678 1.00 0.00 C ATOM 421 CG HIS A 31 -2.445 6.544 5.292 1.00 0.00 C ATOM 422 ND1 HIS A 31 -3.401 7.109 6.109 1.00 0.00 N ATOM 423 CD2 HIS A 31 -3.093 6.161 4.167 1.00 0.00 C ATOM 424 CE1 HIS A 31 -4.575 7.068 5.504 1.00 0.00 C ATOM 425 NE2 HIS A 31 -4.415 6.498 4.323 1.00 0.00 N ATOM 0 H HIS A 31 1.096 4.916 5.522 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.914 5.476 7.600 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.703 7.338 6.203 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.396 6.371 4.774 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.652 5.680 3.307 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.507 7.438 5.906 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -5.153 6.335 3.638 1.00 0.00 H new ATOM 433 N ARG A 32 -1.161 3.316 5.134 1.00 0.00 N ATOM 434 CA ARG A 32 -1.918 2.167 4.649 1.00 0.00 C ATOM 435 C ARG A 32 -1.959 1.061 5.699 1.00 0.00 C ATOM 436 O ARG A 32 -2.681 0.076 5.549 1.00 0.00 O ATOM 437 CB ARG A 32 -1.301 1.633 3.355 1.00 0.00 C ATOM 438 CG ARG A 32 -1.256 2.659 2.234 1.00 0.00 C ATOM 439 CD ARG A 32 -2.498 2.585 1.360 1.00 0.00 C ATOM 440 NE ARG A 32 -2.453 1.453 0.439 1.00 0.00 N ATOM 441 CZ ARG A 32 -3.528 0.944 -0.153 1.00 0.00 C ATOM 442 NH1 ARG A 32 -4.725 1.464 0.078 1.00 0.00 N ATOM 443 NH2 ARG A 32 -3.406 -0.087 -0.979 1.00 0.00 N ATOM 0 H ARG A 32 -0.297 3.498 4.623 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.939 2.494 4.450 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.288 1.287 3.561 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.872 0.767 3.021 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.168 3.659 2.658 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.369 2.493 1.623 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.382 2.503 1.993 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.597 3.510 0.792 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.547 1.030 0.239 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.823 2.257 0.712 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.548 1.071 -0.378 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.486 -0.489 -1.160 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.232 -0.477 -1.433 1.00 0.00 H new ATOM 457 N ARG A 33 -1.180 1.232 6.762 1.00 0.00 N ATOM 458 CA ARG A 33 -1.126 0.247 7.836 1.00 0.00 C ATOM 459 C ARG A 33 -2.355 0.355 8.734 1.00 0.00 C ATOM 460 O ARG A 33 -2.990 -0.650 9.057 1.00 0.00 O ATOM 461 CB ARG A 33 0.144 0.437 8.668 1.00 0.00 C ATOM 462 CG ARG A 33 1.171 1.347 8.013 1.00 0.00 C ATOM 463 CD ARG A 33 2.588 0.963 8.409 1.00 0.00 C ATOM 464 NE ARG A 33 3.049 1.705 9.579 1.00 0.00 N ATOM 465 CZ ARG A 33 4.130 1.378 10.278 1.00 0.00 C ATOM 466 NH1 ARG A 33 4.858 0.327 9.925 1.00 0.00 N ATOM 467 NH2 ARG A 33 4.486 2.102 11.331 1.00 0.00 N ATOM 0 H ARG A 33 -0.578 2.043 6.903 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.112 -0.745 7.385 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.127 0.849 9.640 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.598 -0.537 8.850 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.068 1.293 6.929 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.979 2.381 8.301 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.629 -0.106 8.618 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.261 1.150 7.573 1.00 0.00 H new ATOM 0 HE ARG A 33 2.511 2.519 9.876 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.588 -0.232 9.115 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.688 0.077 10.463 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.929 2.911 11.605 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.316 1.849 11.867 1.00 0.00 H new ATOM 481 N ILE A 34 -2.684 1.579 9.134 1.00 0.00 N ATOM 482 CA ILE A 34 -3.837 1.817 9.993 1.00 0.00 C ATOM 483 C ILE A 34 -5.024 0.957 9.572 1.00 0.00 C ATOM 484 O ILE A 34 -5.815 0.519 10.408 1.00 0.00 O ATOM 485 CB ILE A 34 -4.258 3.298 9.973 1.00 0.00 C ATOM 486 CG1 ILE A 34 -5.184 3.572 8.786 1.00 0.00 C ATOM 487 CG2 ILE A 34 -3.032 4.196 9.913 1.00 0.00 C ATOM 488 CD1 ILE A 34 -5.694 4.995 8.733 1.00 0.00 C ATOM 0 H ILE A 34 -2.168 2.421 8.877 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.537 1.547 11.005 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.801 3.518 10.892 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.651 3.351 7.861 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.034 2.892 8.834 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.346 5.240 9.899 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.406 4.017 10.787 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.464 3.976 9.009 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.344 5.117 7.866 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.255 5.214 9.641 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.851 5.681 8.653 1.00 0.00 H new ATOM 500 N HIS A 35 -5.142 0.718 8.270 1.00 0.00 N ATOM 501 CA HIS A 35 -6.231 -0.093 7.737 1.00 0.00 C ATOM 502 C HIS A 35 -6.058 -1.558 8.125 1.00 0.00 C ATOM 503 O HIS A 35 -7.031 -2.251 8.426 1.00 0.00 O ATOM 504 CB HIS A 35 -6.296 0.040 6.215 1.00 0.00 C ATOM 505 CG HIS A 35 -6.500 1.447 5.744 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.744 1.978 5.475 1.00 0.00 N ATOM 507 CD2 HIS A 35 -5.609 2.436 5.497 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.609 3.231 5.080 1.00 0.00 C ATOM 509 NE2 HIS A 35 -6.324 3.534 5.086 1.00 0.00 N ATOM 0 H HIS A 35 -4.497 1.074 7.565 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.165 0.270 8.166 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.373 -0.348 5.785 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.108 -0.582 5.839 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.536 2.373 5.603 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.413 3.895 4.800 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -5.927 4.437 4.827 1.00 0.00 H new