USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 211 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 150:sc= 1.13 USER MOD Set 1.2: A 18 CYS SG : rot -56:sc= 0.137 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.33! C(o=-5.4!,f=-8.8!) USER MOD Set 1.4: A 32 GLN : amide:sc= 0.362 X(o=-5.4,f=-5.4) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -3.68! X(o=-5.4!,f=-4.9) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= 0 K(o=0,f=-1.7) USER MOD Single : A 25 ASN : amide:sc= -0.968 K(o=-0.97,f=-2.8!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.847 -7.891 1.585 1.00 0.00 N ATOM 103 CA LYS A 11 -6.255 -6.528 1.267 1.00 0.00 C ATOM 104 C LYS A 11 -5.434 -5.969 0.110 1.00 0.00 C ATOM 105 O LYS A 11 -4.244 -6.254 -0.033 1.00 0.00 O ATOM 106 CB LYS A 11 -6.103 -5.629 2.496 1.00 0.00 C ATOM 107 CG LYS A 11 -6.913 -6.094 3.694 1.00 0.00 C ATOM 108 CD LYS A 11 -6.138 -7.093 4.537 1.00 0.00 C ATOM 109 CE LYS A 11 -7.071 -7.984 5.342 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.320 -8.945 6.197 1.00 0.00 N ATOM 0 HA LYS A 11 -7.303 -6.550 0.967 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.050 -5.584 2.775 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.407 -4.615 2.234 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.186 -5.234 4.306 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.842 -6.549 3.352 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.513 -7.709 3.890 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.469 -6.559 5.213 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.713 -7.365 5.969 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.723 -8.534 4.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.992 -9.534 6.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.726 -9.553 5.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.717 -8.420 6.862 1.00 0.00 H new ATOM 124 N PRO A 12 -6.080 -5.154 -0.736 1.00 0.00 N ATOM 125 CA PRO A 12 -5.427 -4.536 -1.894 1.00 0.00 C ATOM 126 C PRO A 12 -4.413 -3.472 -1.489 1.00 0.00 C ATOM 127 O PRO A 12 -3.658 -2.971 -2.323 1.00 0.00 O ATOM 128 CB PRO A 12 -6.590 -3.902 -2.660 1.00 0.00 C ATOM 129 CG PRO A 12 -7.636 -3.657 -1.628 1.00 0.00 C ATOM 130 CD PRO A 12 -7.498 -4.771 -0.627 1.00 0.00 C ATOM 0 HA PRO A 12 -4.859 -5.261 -2.477 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.286 -2.974 -3.143 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.955 -4.565 -3.444 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.496 -2.686 -1.153 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.631 -3.654 -2.074 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.748 -4.439 0.381 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.159 -5.606 -0.861 1.00 0.00 H new ATOM 138 N TYR A 13 -4.399 -3.133 -0.205 1.00 0.00 N ATOM 139 CA TYR A 13 -3.478 -2.127 0.310 1.00 0.00 C ATOM 140 C TYR A 13 -2.448 -2.758 1.242 1.00 0.00 C ATOM 141 O TYR A 13 -2.749 -3.088 2.389 1.00 0.00 O ATOM 142 CB TYR A 13 -4.248 -1.032 1.050 1.00 0.00 C ATOM 143 CG TYR A 13 -5.264 -0.317 0.188 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.913 0.812 -0.542 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.574 -0.771 0.103 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.838 1.469 -1.330 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.505 -0.121 -0.685 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.132 0.998 -1.399 1.00 0.00 C ATOM 149 OH TYR A 13 -8.057 1.649 -2.183 1.00 0.00 O ATOM 0 H TYR A 13 -5.015 -3.540 0.499 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.953 -1.684 -0.536 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.757 -1.473 1.907 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.539 -0.303 1.442 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.900 1.182 -0.492 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.870 -1.646 0.662 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.549 2.347 -1.889 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.519 -0.488 -0.741 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.920 1.189 -2.122 1.00 0.00 H new ATOM 159 N LYS A 14 -1.229 -2.922 0.739 1.00 0.00 N ATOM 160 CA LYS A 14 -0.150 -3.512 1.524 1.00 0.00 C ATOM 161 C LYS A 14 1.089 -2.623 1.499 1.00 0.00 C ATOM 162 O LYS A 14 1.488 -2.126 0.445 1.00 0.00 O ATOM 163 CB LYS A 14 0.195 -4.903 0.990 1.00 0.00 C ATOM 164 CG LYS A 14 1.494 -5.462 1.545 1.00 0.00 C ATOM 165 CD LYS A 14 1.672 -6.927 1.180 1.00 0.00 C ATOM 166 CE LYS A 14 2.725 -7.594 2.051 1.00 0.00 C ATOM 167 NZ LYS A 14 4.095 -7.425 1.493 1.00 0.00 N ATOM 0 H LYS A 14 -0.963 -2.655 -0.209 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.491 -3.601 2.556 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.618 -5.588 1.231 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.263 -4.859 -0.097 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.334 -4.885 1.158 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.504 -5.352 2.629 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.722 -7.449 1.292 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.960 -7.010 0.132 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.687 -7.171 3.055 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.499 -8.656 2.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.784 -7.894 2.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.139 -7.851 0.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.321 -6.412 1.428 1.00 0.00 H new ATOM 181 N CYS A 15 1.696 -2.428 2.665 1.00 0.00 N ATOM 182 CA CYS A 15 2.891 -1.601 2.777 1.00 0.00 C ATOM 183 C CYS A 15 4.096 -2.298 2.152 1.00 0.00 C ATOM 184 O CYS A 15 4.207 -3.523 2.192 1.00 0.00 O ATOM 185 CB CYS A 15 3.179 -1.279 4.245 1.00 0.00 C ATOM 186 SG CYS A 15 4.376 0.071 4.489 1.00 0.00 S ATOM 0 H CYS A 15 1.379 -2.832 3.546 1.00 0.00 H new ATOM 0 HA CYS A 15 2.711 -0.672 2.237 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.244 -1.014 4.738 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.555 -2.177 4.736 1.00 0.00 H new ATOM 0 HG CYS A 15 4.108 0.693 5.599 1.00 0.00 H new ATOM 191 N ASN A 16 4.997 -1.509 1.576 1.00 0.00 N ATOM 192 CA ASN A 16 6.194 -2.050 0.942 1.00 0.00 C ATOM 193 C ASN A 16 7.433 -1.758 1.782 1.00 0.00 C ATOM 194 O ASN A 16 8.424 -2.484 1.717 1.00 0.00 O ATOM 195 CB ASN A 16 6.364 -1.463 -0.460 1.00 0.00 C ATOM 196 CG ASN A 16 5.331 -1.990 -1.437 1.00 0.00 C ATOM 197 OD1 ASN A 16 5.492 -3.071 -2.004 1.00 0.00 O ATOM 198 ND2 ASN A 16 4.263 -1.227 -1.638 1.00 0.00 N ATOM 0 H ASN A 16 4.921 -0.493 1.535 1.00 0.00 H new ATOM 0 HA ASN A 16 6.076 -3.131 0.863 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.289 -0.377 -0.408 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.362 -1.697 -0.830 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.534 -1.530 -2.284 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.171 -0.338 -1.146 1.00 0.00 H new ATOM 205 N GLU A 17 7.368 -0.690 2.571 1.00 0.00 N ATOM 206 CA GLU A 17 8.486 -0.302 3.424 1.00 0.00 C ATOM 207 C GLU A 17 8.689 -1.313 4.549 1.00 0.00 C ATOM 208 O GLU A 17 9.816 -1.566 4.975 1.00 0.00 O ATOM 209 CB GLU A 17 8.248 1.091 4.012 1.00 0.00 C ATOM 210 CG GLU A 17 8.177 2.189 2.964 1.00 0.00 C ATOM 211 CD GLU A 17 7.834 3.541 3.559 1.00 0.00 C ATOM 212 OE1 GLU A 17 6.629 3.850 3.677 1.00 0.00 O ATOM 213 OE2 GLU A 17 8.770 4.290 3.908 1.00 0.00 O ATOM 0 H GLU A 17 6.554 -0.079 2.637 1.00 0.00 H new ATOM 0 HA GLU A 17 9.387 -0.281 2.811 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.318 1.082 4.581 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.049 1.322 4.714 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.135 2.256 2.447 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.429 1.925 2.216 1.00 0.00 H new ATOM 220 N CYS A 18 7.589 -1.887 5.025 1.00 0.00 N ATOM 221 CA CYS A 18 7.644 -2.870 6.101 1.00 0.00 C ATOM 222 C CYS A 18 6.915 -4.151 5.705 1.00 0.00 C ATOM 223 O CYS A 18 7.400 -5.254 5.951 1.00 0.00 O ATOM 224 CB CYS A 18 7.029 -2.294 7.378 1.00 0.00 C ATOM 225 SG CYS A 18 5.235 -1.996 7.270 1.00 0.00 S ATOM 0 H CYS A 18 6.649 -1.688 4.683 1.00 0.00 H new ATOM 0 HA CYS A 18 8.691 -3.111 6.286 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.224 -2.979 8.203 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.529 -1.355 7.618 1.00 0.00 H new ATOM 0 HG CYS A 18 4.984 -1.222 6.256 1.00 0.00 H new ATOM 230 N GLY A 19 5.747 -3.994 5.090 1.00 0.00 N ATOM 231 CA GLY A 19 4.970 -5.146 4.670 1.00 0.00 C ATOM 232 C GLY A 19 3.565 -5.137 5.240 1.00 0.00 C ATOM 233 O GLY A 19 2.624 -5.605 4.600 1.00 0.00 O ATOM 0 H GLY A 19 5.325 -3.091 4.875 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.917 -5.167 3.581 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.480 -6.058 4.982 1.00 0.00 H new ATOM 237 N LYS A 20 3.423 -4.605 6.449 1.00 0.00 N ATOM 238 CA LYS A 20 2.124 -4.537 7.108 1.00 0.00 C ATOM 239 C LYS A 20 1.014 -4.274 6.095 1.00 0.00 C ATOM 240 O LYS A 20 1.133 -3.395 5.242 1.00 0.00 O ATOM 241 CB LYS A 20 2.126 -3.439 8.174 1.00 0.00 C ATOM 242 CG LYS A 20 2.581 -3.920 9.541 1.00 0.00 C ATOM 243 CD LYS A 20 2.720 -2.767 10.520 1.00 0.00 C ATOM 244 CE LYS A 20 2.650 -3.248 11.962 1.00 0.00 C ATOM 245 NZ LYS A 20 3.214 -2.246 12.908 1.00 0.00 N ATOM 0 H LYS A 20 4.192 -4.214 6.993 1.00 0.00 H new ATOM 0 HA LYS A 20 1.936 -5.498 7.586 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.778 -2.629 7.848 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.121 -3.025 8.259 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.865 -4.644 9.930 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.537 -4.436 9.447 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.669 -2.257 10.351 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.930 -2.038 10.340 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.613 -3.454 12.226 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.196 -4.187 12.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.148 -2.611 13.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.211 -2.068 12.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.677 -1.358 12.834 1.00 0.00 H new ATOM 259 N VAL A 21 -0.067 -5.042 6.196 1.00 0.00 N ATOM 260 CA VAL A 21 -1.200 -4.890 5.291 1.00 0.00 C ATOM 261 C VAL A 21 -2.345 -4.142 5.964 1.00 0.00 C ATOM 262 O VAL A 21 -2.531 -4.231 7.177 1.00 0.00 O ATOM 263 CB VAL A 21 -1.713 -6.257 4.800 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.787 -6.074 3.738 1.00 0.00 C ATOM 265 CG2 VAL A 21 -0.562 -7.097 4.267 1.00 0.00 C ATOM 0 H VAL A 21 -0.182 -5.775 6.896 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.847 -4.314 4.436 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.157 -6.784 5.644 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.137 -7.050 3.403 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.622 -5.513 4.158 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.372 -5.527 2.891 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.942 -8.059 3.924 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.087 -6.577 3.435 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.169 -7.257 5.059 1.00 0.00 H new ATOM 275 N PHE A 22 -3.110 -3.403 5.167 1.00 0.00 N ATOM 276 CA PHE A 22 -4.238 -2.638 5.686 1.00 0.00 C ATOM 277 C PHE A 22 -5.460 -2.793 4.786 1.00 0.00 C ATOM 278 O PHE A 22 -5.363 -3.308 3.672 1.00 0.00 O ATOM 279 CB PHE A 22 -3.865 -1.159 5.808 1.00 0.00 C ATOM 280 CG PHE A 22 -2.568 -0.926 6.528 1.00 0.00 C ATOM 281 CD1 PHE A 22 -1.358 -1.198 5.909 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.557 -0.434 7.823 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.162 -0.985 6.568 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.364 -0.218 8.487 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.166 -0.495 7.860 1.00 0.00 C ATOM 0 H PHE A 22 -2.970 -3.318 4.160 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.485 -3.026 6.674 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.801 -0.725 4.810 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.663 -0.633 6.333 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.350 -1.581 4.899 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.491 -0.217 8.319 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.774 -1.201 6.074 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.369 0.167 9.496 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.767 -0.329 8.378 1.00 0.00 H new ATOM 295 N ARG A 23 -6.611 -2.343 5.277 1.00 0.00 N ATOM 296 CA ARG A 23 -7.852 -2.433 4.518 1.00 0.00 C ATOM 297 C ARG A 23 -8.133 -1.128 3.778 1.00 0.00 C ATOM 298 O ARG A 23 -8.397 -1.129 2.576 1.00 0.00 O ATOM 299 CB ARG A 23 -9.020 -2.765 5.449 1.00 0.00 C ATOM 300 CG ARG A 23 -10.152 -3.512 4.763 1.00 0.00 C ATOM 301 CD ARG A 23 -11.159 -4.045 5.770 1.00 0.00 C ATOM 302 NE ARG A 23 -10.707 -5.288 6.390 1.00 0.00 N ATOM 303 CZ ARG A 23 -11.279 -5.825 7.462 1.00 0.00 C ATOM 304 NH1 ARG A 23 -12.320 -5.231 8.030 1.00 0.00 N ATOM 305 NH2 ARG A 23 -10.811 -6.959 7.967 1.00 0.00 N ATOM 0 H ARG A 23 -6.709 -1.913 6.197 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.743 -3.231 3.783 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.651 -3.365 6.281 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.411 -1.840 5.872 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.655 -2.847 4.061 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.744 -4.339 4.182 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.330 -3.296 6.543 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.114 -4.214 5.273 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.908 -5.770 5.977 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.683 -4.360 7.644 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.757 -5.646 8.853 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.011 -7.419 7.532 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.251 -7.371 8.790 1.00 0.00 H new ATOM 319 N HIS A 24 -8.075 -0.017 4.506 1.00 0.00 N ATOM 320 CA HIS A 24 -8.323 1.295 3.918 1.00 0.00 C ATOM 321 C HIS A 24 -7.017 2.059 3.725 1.00 0.00 C ATOM 322 O HIS A 24 -6.199 2.152 4.640 1.00 0.00 O ATOM 323 CB HIS A 24 -9.273 2.102 4.803 1.00 0.00 C ATOM 324 CG HIS A 24 -10.124 3.071 4.041 1.00 0.00 C ATOM 325 ND1 HIS A 24 -9.920 4.434 4.067 1.00 0.00 N ATOM 326 CD2 HIS A 24 -11.186 2.866 3.226 1.00 0.00 C ATOM 327 CE1 HIS A 24 -10.820 5.027 3.303 1.00 0.00 C ATOM 328 NE2 HIS A 24 -11.600 4.097 2.781 1.00 0.00 N ATOM 0 H HIS A 24 -7.859 0.001 5.503 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.785 1.147 2.942 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.919 1.415 5.349 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.690 2.648 5.544 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.625 1.912 2.973 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.904 6.090 3.134 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.383 4.266 2.150 1.00 0.00 H new ATOM 336 N ASN A 25 -6.827 2.605 2.528 1.00 0.00 N ATOM 337 CA ASN A 25 -5.620 3.360 2.214 1.00 0.00 C ATOM 338 C ASN A 25 -5.332 4.399 3.294 1.00 0.00 C ATOM 339 O ASN A 25 -4.194 4.546 3.741 1.00 0.00 O ATOM 340 CB ASN A 25 -5.762 4.047 0.855 1.00 0.00 C ATOM 341 CG ASN A 25 -4.472 4.705 0.402 1.00 0.00 C ATOM 342 OD1 ASN A 25 -3.759 5.312 1.200 1.00 0.00 O ATOM 343 ND2 ASN A 25 -4.168 4.585 -0.885 1.00 0.00 N ATOM 0 H ASN A 25 -7.494 2.538 1.759 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.784 2.661 2.175 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -6.073 3.314 0.111 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.550 4.798 0.911 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.313 5.006 -1.248 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.790 4.072 -1.510 1.00 0.00 H new ATOM 350 N SER A 26 -6.371 5.116 3.710 1.00 0.00 N ATOM 351 CA SER A 26 -6.230 6.143 4.735 1.00 0.00 C ATOM 352 C SER A 26 -5.344 5.653 5.877 1.00 0.00 C ATOM 353 O SER A 26 -4.469 6.376 6.353 1.00 0.00 O ATOM 354 CB SER A 26 -7.603 6.546 5.276 1.00 0.00 C ATOM 355 OG SER A 26 -7.520 7.735 6.042 1.00 0.00 O ATOM 0 H SER A 26 -7.320 5.004 3.353 1.00 0.00 H new ATOM 0 HA SER A 26 -5.758 7.013 4.280 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.296 6.691 4.447 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.006 5.741 5.891 1.00 0.00 H new ATOM 0 HG SER A 26 -8.411 7.972 6.375 1.00 0.00 H new ATOM 361 N TYR A 27 -5.579 4.419 6.311 1.00 0.00 N ATOM 362 CA TYR A 27 -4.806 3.832 7.398 1.00 0.00 C ATOM 363 C TYR A 27 -3.385 3.509 6.944 1.00 0.00 C ATOM 364 O TYR A 27 -2.442 3.559 7.734 1.00 0.00 O ATOM 365 CB TYR A 27 -5.490 2.564 7.912 1.00 0.00 C ATOM 366 CG TYR A 27 -6.964 2.744 8.195 1.00 0.00 C ATOM 367 CD1 TYR A 27 -7.422 3.826 8.936 1.00 0.00 C ATOM 368 CD2 TYR A 27 -7.899 1.832 7.721 1.00 0.00 C ATOM 369 CE1 TYR A 27 -8.768 3.994 9.199 1.00 0.00 C ATOM 370 CE2 TYR A 27 -9.247 1.993 7.977 1.00 0.00 C ATOM 371 CZ TYR A 27 -9.677 3.075 8.717 1.00 0.00 C ATOM 372 OH TYR A 27 -11.018 3.239 8.974 1.00 0.00 O ATOM 0 H TYR A 27 -6.298 3.807 5.926 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.753 4.561 8.207 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.364 1.770 7.176 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.991 2.236 8.824 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.714 4.549 9.313 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.566 0.983 7.143 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.107 4.840 9.779 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.961 1.275 7.600 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.522 2.506 8.563 1.00 0.00 H new ATOM 382 N LEU A 28 -3.241 3.177 5.666 1.00 0.00 N ATOM 383 CA LEU A 28 -1.937 2.846 5.103 1.00 0.00 C ATOM 384 C LEU A 28 -1.055 4.087 5.005 1.00 0.00 C ATOM 385 O LEU A 28 0.070 4.103 5.504 1.00 0.00 O ATOM 386 CB LEU A 28 -2.101 2.212 3.721 1.00 0.00 C ATOM 387 CG LEU A 28 -0.822 2.055 2.898 1.00 0.00 C ATOM 388 CD1 LEU A 28 0.116 1.056 3.556 1.00 0.00 C ATOM 389 CD2 LEU A 28 -1.152 1.624 1.476 1.00 0.00 C ATOM 0 H LEU A 28 -4.012 3.130 5.000 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.453 2.131 5.768 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.552 1.227 3.846 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.806 2.815 3.148 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.319 3.021 2.855 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.021 0.957 2.956 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.379 1.406 4.554 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.378 0.087 3.630 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.230 1.517 0.905 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.678 0.669 1.498 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.785 2.376 1.005 1.00 0.00 H new ATOM 401 N SER A 29 -1.575 5.126 4.359 1.00 0.00 N ATOM 402 CA SER A 29 -0.835 6.371 4.194 1.00 0.00 C ATOM 403 C SER A 29 -0.380 6.917 5.544 1.00 0.00 C ATOM 404 O SER A 29 0.796 7.221 5.739 1.00 0.00 O ATOM 405 CB SER A 29 -1.698 7.411 3.475 1.00 0.00 C ATOM 406 OG SER A 29 -0.991 8.626 3.299 1.00 0.00 O ATOM 0 H SER A 29 -2.506 5.130 3.942 1.00 0.00 H new ATOM 0 HA SER A 29 0.048 6.162 3.590 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.008 7.023 2.505 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.606 7.595 4.049 1.00 0.00 H new ATOM 0 HG SER A 29 -1.563 9.273 2.836 1.00 0.00 H new ATOM 412 N ARG A 30 -1.322 7.037 6.474 1.00 0.00 N ATOM 413 CA ARG A 30 -1.020 7.547 7.806 1.00 0.00 C ATOM 414 C ARG A 30 -0.014 6.647 8.517 1.00 0.00 C ATOM 415 O ARG A 30 0.653 7.070 9.462 1.00 0.00 O ATOM 416 CB ARG A 30 -2.301 7.654 8.637 1.00 0.00 C ATOM 417 CG ARG A 30 -2.685 6.359 9.332 1.00 0.00 C ATOM 418 CD ARG A 30 -3.995 6.502 10.091 1.00 0.00 C ATOM 419 NE ARG A 30 -3.853 7.344 11.276 1.00 0.00 N ATOM 420 CZ ARG A 30 -4.871 7.705 12.048 1.00 0.00 C ATOM 421 NH1 ARG A 30 -6.101 7.299 11.762 1.00 0.00 N ATOM 422 NH2 ARG A 30 -4.661 8.473 13.110 1.00 0.00 N ATOM 0 H ARG A 30 -2.301 6.788 6.329 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.581 8.539 7.697 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.174 8.435 9.387 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.120 7.965 7.988 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.776 5.562 8.594 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.893 6.066 10.022 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.751 6.929 9.432 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.351 5.516 10.388 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.920 7.673 11.524 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.266 6.708 10.947 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.881 7.578 12.357 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.717 8.787 13.334 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.444 8.750 13.702 1.00 0.00 H new ATOM 436 N HIS A 31 0.090 5.404 8.057 1.00 0.00 N ATOM 437 CA HIS A 31 1.015 4.445 8.648 1.00 0.00 C ATOM 438 C HIS A 31 2.414 4.605 8.061 1.00 0.00 C ATOM 439 O HIS A 31 3.373 4.873 8.783 1.00 0.00 O ATOM 440 CB HIS A 31 0.515 3.017 8.424 1.00 0.00 C ATOM 441 CG HIS A 31 1.610 1.996 8.400 1.00 0.00 C ATOM 442 ND1 HIS A 31 2.280 1.584 9.533 1.00 0.00 N ATOM 443 CD2 HIS A 31 2.151 1.301 7.372 1.00 0.00 C ATOM 444 CE1 HIS A 31 3.186 0.681 9.202 1.00 0.00 C ATOM 445 NE2 HIS A 31 3.128 0.492 7.896 1.00 0.00 N ATOM 0 H HIS A 31 -0.455 5.038 7.277 1.00 0.00 H new ATOM 0 HA HIS A 31 1.066 4.640 9.719 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.192 2.761 9.213 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.030 2.975 7.481 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.867 1.370 6.332 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.859 0.182 9.883 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.714 -0.151 7.363 1.00 0.00 H new ATOM 453 N GLN A 32 2.521 4.438 6.746 1.00 0.00 N ATOM 454 CA GLN A 32 3.803 4.563 6.063 1.00 0.00 C ATOM 455 C GLN A 32 4.627 5.701 6.656 1.00 0.00 C ATOM 456 O GLN A 32 5.857 5.684 6.601 1.00 0.00 O ATOM 457 CB GLN A 32 3.586 4.800 4.567 1.00 0.00 C ATOM 458 CG GLN A 32 2.918 3.634 3.858 1.00 0.00 C ATOM 459 CD GLN A 32 3.277 3.562 2.387 1.00 0.00 C ATOM 460 OE1 GLN A 32 3.038 4.504 1.630 1.00 0.00 O ATOM 461 NE2 GLN A 32 3.856 2.441 1.972 1.00 0.00 N ATOM 0 H GLN A 32 1.736 4.216 6.134 1.00 0.00 H new ATOM 0 HA GLN A 32 4.352 3.632 6.201 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.976 5.693 4.434 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.549 4.998 4.095 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.209 2.703 4.345 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.836 3.723 3.960 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.036 1.685 2.633 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.121 2.336 0.993 1.00 0.00 H new ATOM 470 N ARG A 33 3.942 6.689 7.222 1.00 0.00 N ATOM 471 CA ARG A 33 4.611 7.837 7.823 1.00 0.00 C ATOM 472 C ARG A 33 5.753 7.386 8.730 1.00 0.00 C ATOM 473 O ARG A 33 6.891 7.831 8.578 1.00 0.00 O ATOM 474 CB ARG A 33 3.612 8.675 8.622 1.00 0.00 C ATOM 475 CG ARG A 33 2.457 9.206 7.788 1.00 0.00 C ATOM 476 CD ARG A 33 1.941 10.530 8.330 1.00 0.00 C ATOM 477 NE ARG A 33 0.812 11.036 7.554 1.00 0.00 N ATOM 478 CZ ARG A 33 0.474 12.319 7.498 1.00 0.00 C ATOM 479 NH1 ARG A 33 1.176 13.222 8.170 1.00 0.00 N ATOM 480 NH2 ARG A 33 -0.567 12.702 6.770 1.00 0.00 N ATOM 0 H ARG A 33 2.924 6.718 7.277 1.00 0.00 H new ATOM 0 HA ARG A 33 5.026 8.446 7.020 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.213 8.070 9.436 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.137 9.515 9.076 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.782 9.336 6.756 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.648 8.476 7.778 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.639 10.403 9.369 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.746 11.265 8.320 1.00 0.00 H new ATOM 0 HE ARG A 33 0.252 10.367 7.026 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.977 12.931 8.731 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.915 14.207 8.126 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.109 12.011 6.252 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.825 13.688 6.728 1.00 0.00 H new ATOM 494 N ILE A 34 5.440 6.503 9.672 1.00 0.00 N ATOM 495 CA ILE A 34 6.440 5.993 10.601 1.00 0.00 C ATOM 496 C ILE A 34 7.752 5.689 9.886 1.00 0.00 C ATOM 497 O ILE A 34 8.819 5.676 10.501 1.00 0.00 O ATOM 498 CB ILE A 34 5.949 4.718 11.312 1.00 0.00 C ATOM 499 CG1 ILE A 34 5.845 3.560 10.317 1.00 0.00 C ATOM 500 CG2 ILE A 34 4.607 4.969 11.983 1.00 0.00 C ATOM 501 CD1 ILE A 34 5.889 2.196 10.969 1.00 0.00 C ATOM 0 H ILE A 34 4.503 6.126 9.812 1.00 0.00 H new ATOM 0 HA ILE A 34 6.607 6.773 11.344 1.00 0.00 H new ATOM 0 HB ILE A 34 6.673 4.447 12.081 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.915 3.656 9.757 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.660 3.636 9.597 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.273 4.059 12.481 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.711 5.767 12.718 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.873 5.261 11.232 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.810 1.424 10.203 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.830 2.080 11.506 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.058 2.100 11.668 1.00 0.00 H new ATOM 513 N HIS A 35 7.666 5.447 8.582 1.00 0.00 N ATOM 514 CA HIS A 35 8.847 5.146 7.781 1.00 0.00 C ATOM 515 C HIS A 35 9.502 6.428 7.274 1.00 0.00 C ATOM 516 O HIS A 35 10.648 6.728 7.609 1.00 0.00 O ATOM 517 CB HIS A 35 8.474 4.249 6.600 1.00 0.00 C ATOM 518 CG HIS A 35 7.826 2.962 7.007 1.00 0.00 C ATOM 519 ND1 HIS A 35 8.325 2.152 8.005 1.00 0.00 N ATOM 520 CD2 HIS A 35 6.713 2.346 6.546 1.00 0.00 C ATOM 521 CE1 HIS A 35 7.546 1.092 8.139 1.00 0.00 C ATOM 522 NE2 HIS A 35 6.560 1.187 7.265 1.00 0.00 N ATOM 0 H HIS A 35 6.791 5.453 8.058 1.00 0.00 H new ATOM 0 HA HIS A 35 9.561 4.621 8.416 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.799 4.793 5.940 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.373 4.028 6.024 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.065 2.701 5.758 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.691 0.286 8.843 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.807 0.509 7.144 1.00 0.00 H new