USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 181 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 59:sc= -0.452 USER MOD Set 1.2: A 18 CYS SG : rot -42:sc= -0.126 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.381 K(o=-6.3,f=-11) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -6.09! K(o=-6.3!,f=-9.9) 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=-0.0052) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0176 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -1.13 K(o=-1.1,f=-1.9) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.239 F(o=-1.2,f=-0.24) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc=-0.00104 X(o=-0.001,f=0) USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -3.071 -3.449 -2.664 1.00 0.00 N ATOM 136 CA TYR A 13 -1.788 -2.914 -2.224 1.00 0.00 C ATOM 137 C TYR A 13 -0.776 -4.034 -2.004 1.00 0.00 C ATOM 138 O TYR A 13 -0.864 -4.785 -1.032 1.00 0.00 O ATOM 139 CB TYR A 13 -1.962 -2.109 -0.935 1.00 0.00 C ATOM 140 CG TYR A 13 -3.103 -1.119 -0.989 1.00 0.00 C ATOM 141 CD1 TYR A 13 -2.968 0.092 -1.658 1.00 0.00 C ATOM 142 CD2 TYR A 13 -4.317 -1.394 -0.372 1.00 0.00 C ATOM 143 CE1 TYR A 13 -4.008 0.999 -1.709 1.00 0.00 C ATOM 144 CE2 TYR A 13 -5.363 -0.493 -0.419 1.00 0.00 C ATOM 145 CZ TYR A 13 -5.204 0.703 -1.089 1.00 0.00 C ATOM 146 OH TYR A 13 -6.243 1.604 -1.139 1.00 0.00 O ATOM 0 HA TYR A 13 -1.410 -2.257 -3.007 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.128 -2.797 -0.106 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.037 -1.573 -0.724 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.034 0.328 -2.146 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.445 -2.329 0.154 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.885 1.936 -2.232 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.300 -0.723 0.066 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.014 1.242 -0.654 1.00 0.00 H new ATOM 156 N LYS A 14 0.185 -4.142 -2.915 1.00 0.00 N ATOM 157 CA LYS A 14 1.217 -5.168 -2.822 1.00 0.00 C ATOM 158 C LYS A 14 2.553 -4.645 -3.338 1.00 0.00 C ATOM 159 O LYS A 14 2.670 -4.244 -4.496 1.00 0.00 O ATOM 160 CB LYS A 14 0.803 -6.409 -3.616 1.00 0.00 C ATOM 161 CG LYS A 14 1.880 -7.478 -3.681 1.00 0.00 C ATOM 162 CD LYS A 14 1.379 -8.734 -4.374 1.00 0.00 C ATOM 163 CE LYS A 14 2.255 -9.935 -4.051 1.00 0.00 C ATOM 164 NZ LYS A 14 1.545 -11.221 -4.296 1.00 0.00 N ATOM 0 H LYS A 14 0.271 -3.531 -3.727 1.00 0.00 H new ATOM 0 HA LYS A 14 1.333 -5.437 -1.772 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.093 -6.835 -3.166 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.539 -6.109 -4.630 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.748 -7.089 -4.214 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.210 -7.725 -2.672 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.353 -8.937 -4.066 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.362 -8.574 -5.452 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.160 -9.898 -4.658 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.568 -9.886 -3.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.175 -12.015 -4.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.695 -11.268 -3.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.268 -11.280 -5.297 1.00 0.00 H new ATOM 178 N CYS A 15 3.560 -4.652 -2.471 1.00 0.00 N ATOM 179 CA CYS A 15 4.890 -4.179 -2.838 1.00 0.00 C ATOM 180 C CYS A 15 5.475 -5.023 -3.967 1.00 0.00 C ATOM 181 O CYS A 15 5.039 -6.149 -4.204 1.00 0.00 O ATOM 182 CB CYS A 15 5.820 -4.216 -1.624 1.00 0.00 C ATOM 183 SG CYS A 15 7.487 -3.554 -1.945 1.00 0.00 S ATOM 0 H CYS A 15 3.480 -4.980 -1.509 1.00 0.00 H new ATOM 0 HA CYS A 15 4.799 -3.150 -3.187 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.365 -3.647 -0.813 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.910 -5.246 -1.280 1.00 0.00 H new ATOM 0 HG CYS A 15 7.394 -2.321 -2.345 1.00 0.00 H new ATOM 188 N ASN A 16 6.464 -4.469 -4.660 1.00 0.00 N ATOM 189 CA ASN A 16 7.109 -5.170 -5.764 1.00 0.00 C ATOM 190 C ASN A 16 8.536 -5.566 -5.398 1.00 0.00 C ATOM 191 O ASN A 16 8.989 -6.663 -5.723 1.00 0.00 O ATOM 192 CB ASN A 16 7.117 -4.292 -7.018 1.00 0.00 C ATOM 193 CG ASN A 16 7.100 -5.109 -8.295 1.00 0.00 C ATOM 194 OD1 ASN A 16 6.118 -5.786 -8.600 1.00 0.00 O ATOM 195 ND2 ASN A 16 8.191 -5.049 -9.050 1.00 0.00 N ATOM 0 H ASN A 16 6.836 -3.537 -4.477 1.00 0.00 H new ATOM 0 HA ASN A 16 6.540 -6.077 -5.967 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.250 -3.631 -7.001 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.003 -3.657 -7.008 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.238 -5.577 -9.921 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.982 -4.475 -8.759 1.00 0.00 H new ATOM 202 N GLU A 17 9.239 -4.665 -4.719 1.00 0.00 N ATOM 203 CA GLU A 17 10.615 -4.921 -4.309 1.00 0.00 C ATOM 204 C GLU A 17 10.742 -6.297 -3.660 1.00 0.00 C ATOM 205 O GLU A 17 11.543 -7.127 -4.091 1.00 0.00 O ATOM 206 CB GLU A 17 11.089 -3.841 -3.335 1.00 0.00 C ATOM 207 CG GLU A 17 11.642 -2.603 -4.022 1.00 0.00 C ATOM 208 CD GLU A 17 10.553 -1.640 -4.454 1.00 0.00 C ATOM 209 OE1 GLU A 17 9.538 -1.532 -3.734 1.00 0.00 O ATOM 210 OE2 GLU A 17 10.715 -0.996 -5.511 1.00 0.00 O ATOM 0 H GLU A 17 8.879 -3.752 -4.441 1.00 0.00 H new ATOM 0 HA GLU A 17 11.243 -4.898 -5.200 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.256 -3.550 -2.695 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.858 -4.261 -2.686 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.326 -2.092 -3.345 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.222 -2.905 -4.894 1.00 0.00 H new ATOM 217 N CYS A 18 9.946 -6.531 -2.622 1.00 0.00 N ATOM 218 CA CYS A 18 9.969 -7.804 -1.912 1.00 0.00 C ATOM 219 C CYS A 18 8.727 -8.629 -2.235 1.00 0.00 C ATOM 220 O CYS A 18 8.814 -9.833 -2.475 1.00 0.00 O ATOM 221 CB CYS A 18 10.060 -7.569 -0.403 1.00 0.00 C ATOM 222 SG CYS A 18 8.697 -6.570 0.277 1.00 0.00 S ATOM 0 H CYS A 18 9.277 -5.855 -2.254 1.00 0.00 H new ATOM 0 HA CYS A 18 10.848 -8.359 -2.240 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.077 -8.534 0.104 1.00 0.00 H new ATOM 0 HB3 CYS A 18 11.005 -7.075 -0.179 1.00 0.00 H new ATOM 0 HG CYS A 18 8.445 -5.577 -0.524 1.00 0.00 H new ATOM 227 N GLY A 19 7.571 -7.972 -2.241 1.00 0.00 N ATOM 228 CA GLY A 19 6.328 -8.661 -2.536 1.00 0.00 C ATOM 229 C GLY A 19 5.423 -8.768 -1.325 1.00 0.00 C ATOM 230 O GLY A 19 4.688 -9.744 -1.175 1.00 0.00 O ATOM 0 H GLY A 19 7.473 -6.975 -2.047 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.803 -8.133 -3.332 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.550 -9.661 -2.909 1.00 0.00 H new ATOM 234 N LYS A 20 5.477 -7.763 -0.458 1.00 0.00 N ATOM 235 CA LYS A 20 4.656 -7.747 0.747 1.00 0.00 C ATOM 236 C LYS A 20 3.242 -7.266 0.437 1.00 0.00 C ATOM 237 O LYS A 20 2.949 -6.851 -0.685 1.00 0.00 O ATOM 238 CB LYS A 20 5.291 -6.848 1.810 1.00 0.00 C ATOM 239 CG LYS A 20 6.253 -7.579 2.730 1.00 0.00 C ATOM 240 CD LYS A 20 7.167 -6.611 3.464 1.00 0.00 C ATOM 241 CE LYS A 20 8.388 -7.319 4.031 1.00 0.00 C ATOM 242 NZ LYS A 20 8.089 -7.986 5.329 1.00 0.00 N ATOM 0 H LYS A 20 6.081 -6.948 -0.567 1.00 0.00 H new ATOM 0 HA LYS A 20 4.598 -8.766 1.130 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.822 -6.034 1.316 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.501 -6.395 2.410 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.689 -8.168 3.453 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.854 -8.278 2.148 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.486 -5.822 2.783 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.616 -6.130 4.272 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.743 -8.060 3.315 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.194 -6.598 4.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.946 -8.457 5.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.774 -7.275 6.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.338 -8.692 5.192 1.00 0.00 H new ATOM 256 N VAL A 21 2.370 -7.321 1.438 1.00 0.00 N ATOM 257 CA VAL A 21 0.987 -6.888 1.272 1.00 0.00 C ATOM 258 C VAL A 21 0.509 -6.100 2.486 1.00 0.00 C ATOM 259 O VAL A 21 0.836 -6.435 3.625 1.00 0.00 O ATOM 260 CB VAL A 21 0.046 -8.087 1.048 1.00 0.00 C ATOM 261 CG1 VAL A 21 -1.394 -7.617 0.909 1.00 0.00 C ATOM 262 CG2 VAL A 21 0.478 -8.881 -0.175 1.00 0.00 C ATOM 0 H VAL A 21 2.596 -7.661 2.373 1.00 0.00 H new ATOM 0 HA VAL A 21 0.960 -6.246 0.392 1.00 0.00 H new ATOM 0 HB VAL A 21 0.106 -8.742 1.917 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.044 -8.478 0.751 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.696 -7.096 1.817 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.475 -6.940 0.058 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.198 -9.724 -0.319 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.448 -8.238 -1.055 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.493 -9.250 -0.029 1.00 0.00 H new ATOM 272 N PHE A 22 -0.268 -5.051 2.236 1.00 0.00 N ATOM 273 CA PHE A 22 -0.792 -4.214 3.309 1.00 0.00 C ATOM 274 C PHE A 22 -2.251 -3.851 3.052 1.00 0.00 C ATOM 275 O PHE A 22 -2.671 -3.688 1.906 1.00 0.00 O ATOM 276 CB PHE A 22 0.046 -2.941 3.446 1.00 0.00 C ATOM 277 CG PHE A 22 1.526 -3.185 3.370 1.00 0.00 C ATOM 278 CD1 PHE A 22 2.158 -3.317 2.144 1.00 0.00 C ATOM 279 CD2 PHE A 22 2.285 -3.284 4.525 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.519 -3.542 2.071 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.647 -3.508 4.458 1.00 0.00 C ATOM 282 CZ PHE A 22 4.265 -3.638 3.229 1.00 0.00 C ATOM 0 H PHE A 22 -0.549 -4.760 1.299 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.735 -4.780 4.239 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.239 -2.242 2.660 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.187 -2.463 4.398 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.580 -3.243 1.235 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.807 -3.185 5.488 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.999 -3.643 1.109 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.228 -3.581 5.365 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.329 -3.814 3.174 1.00 0.00 H new ATOM 292 N THR A 23 -3.022 -3.728 4.128 1.00 0.00 N ATOM 293 CA THR A 23 -4.435 -3.386 4.021 1.00 0.00 C ATOM 294 C THR A 23 -4.620 -1.917 3.659 1.00 0.00 C ATOM 295 O THR A 23 -5.458 -1.575 2.825 1.00 0.00 O ATOM 296 CB THR A 23 -5.184 -3.678 5.335 1.00 0.00 C ATOM 297 OG1 THR A 23 -4.640 -2.885 6.396 1.00 0.00 O ATOM 298 CG2 THR A 23 -5.089 -5.152 5.697 1.00 0.00 C ATOM 0 H THR A 23 -2.691 -3.860 5.084 1.00 0.00 H new ATOM 0 HA THR A 23 -4.851 -4.007 3.228 1.00 0.00 H new ATOM 0 HB THR A 23 -6.234 -3.423 5.193 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.123 -3.075 7.227 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.625 -5.333 6.628 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.531 -5.751 4.901 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.042 -5.429 5.821 1.00 0.00 H new ATOM 306 N GLN A 24 -3.832 -1.053 4.291 1.00 0.00 N ATOM 307 CA GLN A 24 -3.910 0.380 4.034 1.00 0.00 C ATOM 308 C GLN A 24 -2.740 0.843 3.171 1.00 0.00 C ATOM 309 O GLN A 24 -1.644 0.290 3.246 1.00 0.00 O ATOM 310 CB GLN A 24 -3.924 1.156 5.352 1.00 0.00 C ATOM 311 CG GLN A 24 -5.136 0.857 6.221 1.00 0.00 C ATOM 312 CD GLN A 24 -5.032 1.476 7.600 1.00 0.00 C ATOM 313 OE1 GLN A 24 -4.881 2.691 7.738 1.00 0.00 O ATOM 314 NE2 GLN A 24 -5.113 0.644 8.631 1.00 0.00 N ATOM 0 H GLN A 24 -3.133 -1.320 4.984 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.836 0.577 3.494 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.019 0.921 5.912 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.897 2.224 5.136 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.033 1.229 5.727 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.250 -0.223 6.319 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.238 -0.356 8.471 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.050 1.004 9.583 1.00 0.00 H new ATOM 323 N ASN A 25 -2.983 1.860 2.351 1.00 0.00 N ATOM 324 CA ASN A 25 -1.950 2.397 1.473 1.00 0.00 C ATOM 325 C ASN A 25 -0.778 2.946 2.282 1.00 0.00 C ATOM 326 O ASN A 25 0.380 2.631 2.009 1.00 0.00 O ATOM 327 CB ASN A 25 -2.529 3.498 0.582 1.00 0.00 C ATOM 328 CG ASN A 25 -3.052 4.675 1.384 1.00 0.00 C ATOM 329 OD1 ASN A 25 -4.138 4.614 1.961 1.00 0.00 O ATOM 330 ND2 ASN A 25 -2.279 5.754 1.423 1.00 0.00 N ATOM 0 H ASN A 25 -3.886 2.329 2.276 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.586 1.584 0.845 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.760 3.845 -0.108 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.337 3.086 -0.022 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.578 6.577 1.946 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.386 5.760 0.930 1.00 0.00 H new ATOM 337 N SER A 26 -1.089 3.768 3.279 1.00 0.00 N ATOM 338 CA SER A 26 -0.063 4.363 4.127 1.00 0.00 C ATOM 339 C SER A 26 0.985 3.327 4.521 1.00 0.00 C ATOM 340 O SER A 26 2.180 3.622 4.568 1.00 0.00 O ATOM 341 CB SER A 26 -0.696 4.968 5.382 1.00 0.00 C ATOM 342 OG SER A 26 0.176 5.903 5.993 1.00 0.00 O ATOM 0 H SER A 26 -2.043 4.037 3.519 1.00 0.00 H new ATOM 0 HA SER A 26 0.428 5.153 3.560 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.634 5.458 5.120 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.938 4.175 6.090 1.00 0.00 H new ATOM 0 HG SER A 26 -0.252 6.276 6.792 1.00 0.00 H new ATOM 348 N HIS A 27 0.529 2.111 4.803 1.00 0.00 N ATOM 349 CA HIS A 27 1.426 1.029 5.192 1.00 0.00 C ATOM 350 C HIS A 27 2.376 0.674 4.052 1.00 0.00 C ATOM 351 O HIS A 27 3.573 0.475 4.266 1.00 0.00 O ATOM 352 CB HIS A 27 0.623 -0.205 5.605 1.00 0.00 C ATOM 353 CG HIS A 27 -0.279 0.032 6.777 1.00 0.00 C ATOM 354 ND1 HIS A 27 -0.780 1.180 7.290 1.00 0.00 N flip ATOM 355 CD2 HIS A 27 -0.766 -0.985 7.570 1.00 0.00 C flip ATOM 356 CE1 HIS A 27 -1.554 0.839 8.372 1.00 0.00 C flip ATOM 357 NE2 HIS A 27 -1.529 -0.474 8.519 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.457 1.850 4.769 1.00 0.00 H new ATOM 0 HA HIS A 27 2.018 1.369 6.042 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.024 -0.539 4.758 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.313 -1.014 5.846 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.556 -2.036 7.436 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.095 1.531 9.000 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.016 -1.003 9.242 1.00 0.00 H new ATOM 365 N LEU A 28 1.835 0.594 2.841 1.00 0.00 N ATOM 366 CA LEU A 28 2.634 0.262 1.667 1.00 0.00 C ATOM 367 C LEU A 28 3.569 1.411 1.301 1.00 0.00 C ATOM 368 O LEU A 28 4.790 1.253 1.289 1.00 0.00 O ATOM 369 CB LEU A 28 1.724 -0.066 0.482 1.00 0.00 C ATOM 370 CG LEU A 28 2.428 -0.394 -0.835 1.00 0.00 C ATOM 371 CD1 LEU A 28 3.253 -1.664 -0.697 1.00 0.00 C ATOM 372 CD2 LEU A 28 1.414 -0.534 -1.961 1.00 0.00 C ATOM 0 H LEU A 28 0.847 0.755 2.647 1.00 0.00 H new ATOM 0 HA LEU A 28 3.239 -0.613 1.906 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.096 -0.914 0.756 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.060 0.782 0.314 1.00 0.00 H new ATOM 0 HG LEU A 28 3.101 0.427 -1.080 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.747 -1.882 -1.644 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.004 -1.527 0.081 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.600 -2.495 -0.429 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.933 -0.767 -2.891 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.715 -1.336 -1.724 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.867 0.401 -2.076 1.00 0.00 H new ATOM 384 N THR A 29 2.987 2.569 1.006 1.00 0.00 N ATOM 385 CA THR A 29 3.767 3.745 0.641 1.00 0.00 C ATOM 386 C THR A 29 4.884 3.997 1.647 1.00 0.00 C ATOM 387 O THR A 29 5.936 4.532 1.299 1.00 0.00 O ATOM 388 CB THR A 29 2.880 5.002 0.551 1.00 0.00 C ATOM 389 OG1 THR A 29 3.690 6.157 0.308 1.00 0.00 O ATOM 390 CG2 THR A 29 2.084 5.195 1.833 1.00 0.00 C ATOM 0 H THR A 29 1.978 2.718 1.013 1.00 0.00 H new ATOM 0 HA THR A 29 4.201 3.545 -0.338 1.00 0.00 H new ATOM 0 HB THR A 29 2.182 4.869 -0.275 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.119 6.951 0.251 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.465 6.088 1.746 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.446 4.327 2.000 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.769 5.308 2.673 1.00 0.00 H new ATOM 398 N ASN A 30 4.650 3.607 2.895 1.00 0.00 N ATOM 399 CA ASN A 30 5.638 3.790 3.952 1.00 0.00 C ATOM 400 C ASN A 30 6.730 2.728 3.866 1.00 0.00 C ATOM 401 O ASN A 30 7.921 3.042 3.907 1.00 0.00 O ATOM 402 CB ASN A 30 4.964 3.735 5.324 1.00 0.00 C ATOM 403 CG ASN A 30 5.965 3.798 6.463 1.00 0.00 C ATOM 404 OD1 ASN A 30 6.796 4.703 6.523 1.00 0.00 O ATOM 405 ND2 ASN A 30 5.888 2.833 7.371 1.00 0.00 N ATOM 0 H ASN A 30 3.784 3.162 3.200 1.00 0.00 H new ATOM 0 HA ASN A 30 6.098 4.769 3.820 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.262 4.564 5.414 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.384 2.816 5.404 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.535 2.822 8.160 1.00 0.00 H new ATOM 0 HD22 ASN A 30 5.182 2.102 7.280 1.00 0.00 H new ATOM 412 N HIS A 31 6.317 1.471 3.745 1.00 0.00 N ATOM 413 CA HIS A 31 7.260 0.362 3.652 1.00 0.00 C ATOM 414 C HIS A 31 8.338 0.651 2.612 1.00 0.00 C ATOM 415 O HIS A 31 9.529 0.650 2.922 1.00 0.00 O ATOM 416 CB HIS A 31 6.525 -0.931 3.296 1.00 0.00 C ATOM 417 CG HIS A 31 7.428 -2.011 2.785 1.00 0.00 C ATOM 418 ND1 HIS A 31 8.415 -2.593 3.553 1.00 0.00 N ATOM 419 CD2 HIS A 31 7.488 -2.617 1.576 1.00 0.00 C ATOM 420 CE1 HIS A 31 9.044 -3.508 2.838 1.00 0.00 C ATOM 421 NE2 HIS A 31 8.500 -3.543 1.634 1.00 0.00 N ATOM 0 H HIS A 31 5.336 1.195 3.709 1.00 0.00 H new ATOM 0 HA HIS A 31 7.740 0.243 4.623 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.999 -1.295 4.179 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.769 -0.714 2.542 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.857 -2.410 0.724 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.864 -4.123 3.179 1.00 0.00 H new ATOM 0 HE2 HIS A 31 8.786 -4.158 0.872 1.00 0.00 H new ATOM 429 N TRP A 32 7.912 0.898 1.379 1.00 0.00 N ATOM 430 CA TRP A 32 8.842 1.189 0.293 1.00 0.00 C ATOM 431 C TRP A 32 10.030 2.001 0.796 1.00 0.00 C ATOM 432 O TRP A 32 11.151 1.843 0.312 1.00 0.00 O ATOM 433 CB TRP A 32 8.128 1.946 -0.828 1.00 0.00 C ATOM 434 CG TRP A 32 7.455 1.045 -1.819 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.347 0.277 -1.607 1.00 0.00 C ATOM 436 CD2 TRP A 32 7.849 0.819 -3.177 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.028 -0.414 -2.751 1.00 0.00 N ATOM 438 CE2 TRP A 32 6.933 -0.098 -3.728 1.00 0.00 C ATOM 439 CE3 TRP A 32 8.884 1.303 -3.981 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.025 -0.540 -5.046 1.00 0.00 C ATOM 441 CZ3 TRP A 32 8.974 0.863 -5.288 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.048 -0.050 -5.810 1.00 0.00 C ATOM 0 H TRP A 32 6.929 0.903 1.106 1.00 0.00 H new ATOM 0 HA TRP A 32 9.214 0.242 -0.098 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.385 2.612 -0.390 1.00 0.00 H new ATOM 0 HB3 TRP A 32 8.850 2.573 -1.350 1.00 0.00 H new ATOM 0 HD1 TRP A 32 5.801 0.221 -0.677 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.244 -1.058 -2.855 1.00 0.00 H new ATOM 0 HE3 TRP A 32 9.601 2.009 -3.588 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.313 -1.245 -5.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 9.771 1.229 -5.918 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.144 -0.373 -6.836 1.00 0.00 H new ATOM 453 N ARG A 33 9.777 2.869 1.770 1.00 0.00 N ATOM 454 CA ARG A 33 10.827 3.707 2.338 1.00 0.00 C ATOM 455 C ARG A 33 12.108 2.906 2.547 1.00 0.00 C ATOM 456 O ARG A 33 13.178 3.291 2.073 1.00 0.00 O ATOM 457 CB ARG A 33 10.366 4.308 3.667 1.00 0.00 C ATOM 458 CG ARG A 33 9.200 5.274 3.527 1.00 0.00 C ATOM 459 CD ARG A 33 9.681 6.696 3.285 1.00 0.00 C ATOM 460 NE ARG A 33 8.610 7.673 3.466 1.00 0.00 N ATOM 461 CZ ARG A 33 8.717 8.952 3.123 1.00 0.00 C ATOM 462 NH1 ARG A 33 9.841 9.406 2.585 1.00 0.00 N ATOM 463 NH2 ARG A 33 7.699 9.780 3.319 1.00 0.00 N ATOM 0 H ARG A 33 8.855 3.011 2.182 1.00 0.00 H new ATOM 0 HA ARG A 33 11.034 4.514 1.635 1.00 0.00 H new ATOM 0 HB2 ARG A 33 10.079 3.501 4.341 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.204 4.828 4.131 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.562 4.959 2.701 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.590 5.244 4.430 1.00 0.00 H new ATOM 0 HD2 ARG A 33 10.499 6.924 3.969 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.079 6.777 2.274 1.00 0.00 H new ATOM 0 HE ARG A 33 7.732 7.356 3.878 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.626 8.773 2.434 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.920 10.388 2.323 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.833 9.435 3.733 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.782 10.762 3.055 1.00 0.00 H new ATOM 477 N ILE A 34 11.993 1.790 3.260 1.00 0.00 N ATOM 478 CA ILE A 34 13.142 0.935 3.531 1.00 0.00 C ATOM 479 C ILE A 34 13.833 0.516 2.238 1.00 0.00 C ATOM 480 O ILE A 34 15.058 0.401 2.185 1.00 0.00 O ATOM 481 CB ILE A 34 12.732 -0.327 4.313 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.864 -1.236 3.439 1.00 0.00 C ATOM 483 CG2 ILE A 34 11.992 0.055 5.586 1.00 0.00 C ATOM 484 CD1 ILE A 34 12.659 -2.249 2.645 1.00 0.00 C ATOM 0 H ILE A 34 11.116 1.457 3.660 1.00 0.00 H new ATOM 0 HA ILE A 34 13.834 1.519 4.137 1.00 0.00 H new ATOM 0 HB ILE A 34 13.634 -0.873 4.590 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.150 -1.762 4.073 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.285 -0.620 2.751 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.709 -0.848 6.127 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.640 0.667 6.214 1.00 0.00 H new ATOM 0 HG23 ILE A 34 11.096 0.620 5.330 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.980 -2.858 2.049 1.00 0.00 H new ATOM 0 HD12 ILE A 34 13.354 -1.730 1.985 1.00 0.00 H new ATOM 0 HD13 ILE A 34 13.217 -2.890 3.328 1.00 0.00 H new ATOM 496 N HIS A 35 13.039 0.292 1.195 1.00 0.00 N ATOM 497 CA HIS A 35 13.575 -0.112 -0.100 1.00 0.00 C ATOM 498 C HIS A 35 14.327 1.040 -0.760 1.00 0.00 C ATOM 499 O HIS A 35 15.391 0.845 -1.350 1.00 0.00 O ATOM 500 CB HIS A 35 12.448 -0.590 -1.015 1.00 0.00 C ATOM 501 CG HIS A 35 11.958 -1.969 -0.692 1.00 0.00 C ATOM 502 ND1 HIS A 35 12.803 -3.012 -0.377 1.00 0.00 N ATOM 503 CD2 HIS A 35 10.703 -2.472 -0.635 1.00 0.00 C ATOM 504 CE1 HIS A 35 12.088 -4.098 -0.142 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.811 -3.797 -0.291 1.00 0.00 N ATOM 0 H HIS A 35 12.023 0.383 1.222 1.00 0.00 H new ATOM 0 HA HIS A 35 14.273 -0.933 0.064 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.614 0.108 -0.946 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.796 -0.570 -2.048 1.00 0.00 H new ATOM 0 HD1 HIS A 35 13.820 -2.954 -0.332 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.787 -1.932 -0.825 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.481 -5.067 0.126 1.00 0.00 H new