USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 110:sc= -0.16 USER MOD Set 1.2: A 18 CYS SG : rot -46:sc= -0.243 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.83! C(o=-8.1!,f=-9.6!) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -2.91 F(o=-9.2!,f=-8.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.136 K(o=-0.14,f=-1.5!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.297 K(o=-0.3,f=-2.2) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.89! C(o=-1.9!,f=-1.8!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.054) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.698 -8.058 -7.387 1.00 0.00 N ATOM 125 CA PRO A 12 8.463 -7.517 -8.729 1.00 0.00 C ATOM 126 C PRO A 12 7.647 -6.229 -8.700 1.00 0.00 C ATOM 127 O PRO A 12 8.019 -5.233 -9.320 1.00 0.00 O ATOM 128 CB PRO A 12 7.679 -8.631 -9.428 1.00 0.00 C ATOM 129 CG PRO A 12 7.012 -9.376 -8.324 1.00 0.00 C ATOM 130 CD PRO A 12 7.950 -9.304 -7.151 1.00 0.00 C ATOM 0 HA PRO A 12 9.394 -7.252 -9.231 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.949 -8.223 -10.127 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.340 -9.281 -10.001 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.047 -8.931 -8.080 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.823 -10.411 -8.610 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.409 -9.275 -6.205 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.612 -10.169 -7.113 1.00 0.00 H new ATOM 138 N TYR A 13 6.534 -6.256 -7.976 1.00 0.00 N ATOM 139 CA TYR A 13 5.664 -5.091 -7.867 1.00 0.00 C ATOM 140 C TYR A 13 6.099 -4.192 -6.714 1.00 0.00 C ATOM 141 O TYR A 13 6.178 -4.630 -5.566 1.00 0.00 O ATOM 142 CB TYR A 13 4.212 -5.529 -7.667 1.00 0.00 C ATOM 143 CG TYR A 13 3.768 -6.610 -8.627 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.749 -6.384 -9.998 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.367 -7.857 -8.162 1.00 0.00 C ATOM 146 CE1 TYR A 13 3.343 -7.368 -10.878 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.961 -8.847 -9.036 1.00 0.00 C ATOM 148 CZ TYR A 13 2.950 -8.598 -10.392 1.00 0.00 C ATOM 149 OH TYR A 13 2.546 -9.582 -11.266 1.00 0.00 O ATOM 0 H TYR A 13 6.213 -7.072 -7.456 1.00 0.00 H new ATOM 0 HA TYR A 13 5.741 -4.524 -8.795 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.087 -5.888 -6.645 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.561 -4.663 -7.782 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.057 -5.423 -10.382 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.373 -8.055 -7.100 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.333 -7.176 -11.941 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.654 -9.811 -8.659 1.00 0.00 H new ATOM 0 HH TYR A 13 2.303 -10.387 -10.763 1.00 0.00 H new ATOM 159 N ILE A 14 6.379 -2.932 -7.029 1.00 0.00 N ATOM 160 CA ILE A 14 6.804 -1.969 -6.020 1.00 0.00 C ATOM 161 C ILE A 14 6.234 -0.585 -6.306 1.00 0.00 C ATOM 162 O ILE A 14 6.231 -0.126 -7.449 1.00 0.00 O ATOM 163 CB ILE A 14 8.340 -1.874 -5.945 1.00 0.00 C ATOM 164 CG1 ILE A 14 8.936 -3.219 -5.524 1.00 0.00 C ATOM 165 CG2 ILE A 14 8.756 -0.778 -4.975 1.00 0.00 C ATOM 166 CD1 ILE A 14 10.431 -3.310 -5.734 1.00 0.00 C ATOM 0 H ILE A 14 6.319 -2.554 -7.974 1.00 0.00 H new ATOM 0 HA ILE A 14 6.422 -2.325 -5.063 1.00 0.00 H new ATOM 0 HB ILE A 14 8.722 -1.622 -6.934 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.714 -3.392 -4.471 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.449 -4.015 -6.087 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.844 -0.723 -4.933 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.357 0.178 -5.314 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.365 -1.003 -3.983 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.784 -4.290 -5.414 1.00 0.00 H new ATOM 0 HD12 ILE A 14 10.659 -3.169 -6.790 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.928 -2.536 -5.149 1.00 0.00 H new ATOM 178 N CYS A 15 5.754 0.079 -5.260 1.00 0.00 N ATOM 179 CA CYS A 15 5.182 1.413 -5.397 1.00 0.00 C ATOM 180 C CYS A 15 6.275 2.452 -5.630 1.00 0.00 C ATOM 181 O CYS A 15 7.449 2.204 -5.361 1.00 0.00 O ATOM 182 CB CYS A 15 4.376 1.776 -4.148 1.00 0.00 C ATOM 183 SG CYS A 15 3.290 3.223 -4.359 1.00 0.00 S ATOM 0 H CYS A 15 5.750 -0.285 -4.307 1.00 0.00 H new ATOM 0 HA CYS A 15 4.518 1.409 -6.261 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.769 0.918 -3.859 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.066 1.970 -3.327 1.00 0.00 H new ATOM 0 HG CYS A 15 2.049 2.837 -4.364 1.00 0.00 H new ATOM 188 N ASN A 16 5.878 3.618 -6.132 1.00 0.00 N ATOM 189 CA ASN A 16 6.824 4.695 -6.402 1.00 0.00 C ATOM 190 C ASN A 16 6.610 5.860 -5.439 1.00 0.00 C ATOM 191 O ASN A 16 7.543 6.598 -5.128 1.00 0.00 O ATOM 192 CB ASN A 16 6.679 5.179 -7.846 1.00 0.00 C ATOM 193 CG ASN A 16 7.254 4.194 -8.846 1.00 0.00 C ATOM 194 OD1 ASN A 16 8.026 3.306 -8.485 1.00 0.00 O ATOM 195 ND2 ASN A 16 6.879 4.348 -10.110 1.00 0.00 N ATOM 0 H ASN A 16 4.909 3.840 -6.360 1.00 0.00 H new ATOM 0 HA ASN A 16 7.832 4.306 -6.256 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.624 5.343 -8.067 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.181 6.140 -7.957 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.233 3.716 -10.828 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.237 5.099 -10.364 1.00 0.00 H new ATOM 202 N GLU A 17 5.375 6.016 -4.973 1.00 0.00 N ATOM 203 CA GLU A 17 5.039 7.091 -4.047 1.00 0.00 C ATOM 204 C GLU A 17 5.696 6.863 -2.688 1.00 0.00 C ATOM 205 O GLU A 17 6.493 7.679 -2.226 1.00 0.00 O ATOM 206 CB GLU A 17 3.522 7.197 -3.881 1.00 0.00 C ATOM 207 CG GLU A 17 2.851 8.047 -4.947 1.00 0.00 C ATOM 208 CD GLU A 17 3.152 9.525 -4.788 1.00 0.00 C ATOM 209 OE1 GLU A 17 2.546 10.163 -3.903 1.00 0.00 O ATOM 210 OE2 GLU A 17 3.996 10.043 -5.550 1.00 0.00 O ATOM 0 H GLU A 17 4.591 5.412 -5.221 1.00 0.00 H new ATOM 0 HA GLU A 17 5.417 8.025 -4.463 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.092 6.196 -3.903 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.301 7.618 -2.900 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.182 7.716 -5.932 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.773 7.893 -4.904 1.00 0.00 H new ATOM 217 N CYS A 18 5.353 5.748 -2.052 1.00 0.00 N ATOM 218 CA CYS A 18 5.907 5.411 -0.746 1.00 0.00 C ATOM 219 C CYS A 18 7.105 4.477 -0.888 1.00 0.00 C ATOM 220 O CYS A 18 8.140 4.676 -0.252 1.00 0.00 O ATOM 221 CB CYS A 18 4.837 4.756 0.131 1.00 0.00 C ATOM 222 SG CYS A 18 4.196 3.184 -0.528 1.00 0.00 S ATOM 0 H CYS A 18 4.694 5.062 -2.420 1.00 0.00 H new ATOM 0 HA CYS A 18 6.242 6.334 -0.272 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.254 4.579 1.123 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.007 5.452 0.253 1.00 0.00 H new ATOM 0 HG CYS A 18 3.933 3.319 -1.794 1.00 0.00 H new ATOM 227 N GLY A 19 6.957 3.456 -1.727 1.00 0.00 N ATOM 228 CA GLY A 19 8.035 2.507 -1.937 1.00 0.00 C ATOM 229 C GLY A 19 7.816 1.207 -1.189 1.00 0.00 C ATOM 230 O GLY A 19 8.680 0.765 -0.431 1.00 0.00 O ATOM 0 H GLY A 19 6.111 3.269 -2.265 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.129 2.298 -3.003 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.976 2.954 -1.616 1.00 0.00 H new ATOM 234 N LYS A 20 6.658 0.592 -1.401 1.00 0.00 N ATOM 235 CA LYS A 20 6.326 -0.666 -0.741 1.00 0.00 C ATOM 236 C LYS A 20 6.389 -1.829 -1.725 1.00 0.00 C ATOM 237 O LYS A 20 6.439 -1.627 -2.938 1.00 0.00 O ATOM 238 CB LYS A 20 4.931 -0.586 -0.117 1.00 0.00 C ATOM 239 CG LYS A 20 4.722 -1.558 1.031 1.00 0.00 C ATOM 240 CD LYS A 20 3.733 -1.015 2.049 1.00 0.00 C ATOM 241 CE LYS A 20 3.259 -2.102 3.001 1.00 0.00 C ATOM 242 NZ LYS A 20 2.043 -2.794 2.491 1.00 0.00 N ATOM 0 H LYS A 20 5.932 0.944 -2.025 1.00 0.00 H new ATOM 0 HA LYS A 20 7.059 -0.839 0.046 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.760 0.429 0.242 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.186 -0.781 -0.888 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.359 -2.509 0.642 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.676 -1.756 1.519 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.199 -0.210 2.617 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.876 -0.584 1.531 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.057 -2.830 3.147 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.045 -1.663 3.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.751 -3.528 3.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.274 -2.104 2.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.254 -3.234 1.573 1.00 0.00 H new ATOM 256 N SER A 21 6.384 -3.048 -1.195 1.00 0.00 N ATOM 257 CA SER A 21 6.443 -4.244 -2.027 1.00 0.00 C ATOM 258 C SER A 21 5.149 -5.045 -1.918 1.00 0.00 C ATOM 259 O SER A 21 4.448 -4.980 -0.908 1.00 0.00 O ATOM 260 CB SER A 21 7.632 -5.117 -1.620 1.00 0.00 C ATOM 261 OG SER A 21 7.509 -5.552 -0.277 1.00 0.00 O ATOM 0 H SER A 21 6.340 -3.233 -0.193 1.00 0.00 H new ATOM 0 HA SER A 21 6.570 -3.930 -3.063 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.696 -5.981 -2.281 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.558 -4.555 -1.740 1.00 0.00 H new ATOM 0 HG SER A 21 8.280 -6.109 -0.042 1.00 0.00 H new ATOM 267 N PHE A 22 4.838 -5.801 -2.966 1.00 0.00 N ATOM 268 CA PHE A 22 3.628 -6.615 -2.990 1.00 0.00 C ATOM 269 C PHE A 22 3.858 -7.908 -3.767 1.00 0.00 C ATOM 270 O PHE A 22 4.873 -8.064 -4.447 1.00 0.00 O ATOM 271 CB PHE A 22 2.473 -5.830 -3.614 1.00 0.00 C ATOM 272 CG PHE A 22 2.312 -4.448 -3.048 1.00 0.00 C ATOM 273 CD1 PHE A 22 1.571 -4.238 -1.896 1.00 0.00 C ATOM 274 CD2 PHE A 22 2.903 -3.358 -3.667 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.421 -2.968 -1.374 1.00 0.00 C ATOM 276 CE2 PHE A 22 2.757 -2.085 -3.149 1.00 0.00 C ATOM 277 CZ PHE A 22 2.016 -1.890 -2.000 1.00 0.00 C ATOM 0 H PHE A 22 5.407 -5.867 -3.810 1.00 0.00 H new ATOM 0 HA PHE A 22 3.371 -6.871 -1.962 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.633 -5.757 -4.690 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.546 -6.384 -3.467 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.105 -5.077 -1.401 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.485 -3.505 -4.565 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.839 -2.818 -0.477 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.222 -1.244 -3.642 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.902 -0.897 -1.592 1.00 0.00 H new ATOM 287 N ILE A 23 2.909 -8.831 -3.661 1.00 0.00 N ATOM 288 CA ILE A 23 3.007 -10.110 -4.354 1.00 0.00 C ATOM 289 C ILE A 23 1.919 -10.245 -5.415 1.00 0.00 C ATOM 290 O ILE A 23 1.978 -11.131 -6.267 1.00 0.00 O ATOM 291 CB ILE A 23 2.900 -11.292 -3.372 1.00 0.00 C ATOM 292 CG1 ILE A 23 1.611 -11.190 -2.555 1.00 0.00 C ATOM 293 CG2 ILE A 23 4.113 -11.329 -2.455 1.00 0.00 C ATOM 294 CD1 ILE A 23 1.265 -12.461 -1.811 1.00 0.00 C ATOM 0 H ILE A 23 2.063 -8.718 -3.102 1.00 0.00 H new ATOM 0 HA ILE A 23 3.985 -10.135 -4.834 1.00 0.00 H new ATOM 0 HB ILE A 23 2.872 -12.219 -3.944 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.708 -10.374 -1.839 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.787 -10.933 -3.221 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.023 -12.169 -1.767 1.00 0.00 H new ATOM 0 HG22 ILE A 23 5.017 -11.444 -3.052 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.169 -10.400 -1.888 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.340 -12.316 -1.254 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.135 -13.276 -2.523 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.070 -12.708 -1.119 1.00 0.00 H new ATOM 306 N GLN A 24 0.930 -9.360 -5.356 1.00 0.00 N ATOM 307 CA GLN A 24 -0.171 -9.380 -6.313 1.00 0.00 C ATOM 308 C GLN A 24 -0.243 -8.069 -7.087 1.00 0.00 C ATOM 309 O GLN A 24 -0.038 -6.992 -6.526 1.00 0.00 O ATOM 310 CB GLN A 24 -1.496 -9.635 -5.592 1.00 0.00 C ATOM 311 CG GLN A 24 -1.689 -11.082 -5.168 1.00 0.00 C ATOM 312 CD GLN A 24 -1.941 -12.006 -6.343 1.00 0.00 C ATOM 313 OE1 GLN A 24 -1.904 -11.584 -7.499 1.00 0.00 O ATOM 314 NE2 GLN A 24 -2.199 -13.276 -6.053 1.00 0.00 N ATOM 0 H GLN A 24 0.868 -8.620 -4.656 1.00 0.00 H new ATOM 0 HA GLN A 24 0.010 -10.189 -7.021 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.549 -8.997 -4.710 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.318 -9.344 -6.246 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.804 -11.420 -4.629 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.528 -11.145 -4.475 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.220 -13.583 -5.081 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.376 -13.944 -6.803 1.00 0.00 H new ATOM 323 N LYS A 25 -0.535 -8.165 -8.379 1.00 0.00 N ATOM 324 CA LYS A 25 -0.636 -6.987 -9.232 1.00 0.00 C ATOM 325 C LYS A 25 -1.782 -6.087 -8.783 1.00 0.00 C ATOM 326 O LYS A 25 -1.634 -4.867 -8.708 1.00 0.00 O ATOM 327 CB LYS A 25 -0.841 -7.403 -10.690 1.00 0.00 C ATOM 328 CG LYS A 25 -0.987 -6.229 -11.643 1.00 0.00 C ATOM 329 CD LYS A 25 -0.934 -6.679 -13.094 1.00 0.00 C ATOM 330 CE LYS A 25 0.498 -6.905 -13.555 1.00 0.00 C ATOM 331 NZ LYS A 25 0.558 -7.739 -14.787 1.00 0.00 N ATOM 0 H LYS A 25 -0.706 -9.048 -8.859 1.00 0.00 H new ATOM 0 HA LYS A 25 0.296 -6.428 -9.148 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.004 -8.014 -11.007 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.731 -8.029 -10.759 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.932 -5.720 -11.453 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.193 -5.506 -11.456 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.505 -7.600 -13.212 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.407 -5.928 -13.727 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.975 -5.943 -13.744 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.063 -7.391 -12.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.550 -7.870 -15.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.126 -8.666 -14.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.040 -7.264 -15.553 1.00 0.00 H new ATOM 345 N SER A 26 -2.925 -6.696 -8.483 1.00 0.00 N ATOM 346 CA SER A 26 -4.097 -5.949 -8.043 1.00 0.00 C ATOM 347 C SER A 26 -3.829 -5.249 -6.715 1.00 0.00 C ATOM 348 O SER A 26 -4.278 -4.125 -6.490 1.00 0.00 O ATOM 349 CB SER A 26 -5.302 -6.883 -7.907 1.00 0.00 C ATOM 350 OG SER A 26 -5.554 -7.570 -9.120 1.00 0.00 O ATOM 0 H SER A 26 -3.064 -7.705 -8.537 1.00 0.00 H new ATOM 0 HA SER A 26 -4.317 -5.191 -8.795 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.120 -7.603 -7.109 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.182 -6.307 -7.622 1.00 0.00 H new ATOM 0 HG SER A 26 -6.327 -8.161 -9.007 1.00 0.00 H new ATOM 356 N HIS A 27 -3.092 -5.923 -5.837 1.00 0.00 N ATOM 357 CA HIS A 27 -2.762 -5.367 -4.529 1.00 0.00 C ATOM 358 C HIS A 27 -2.044 -4.028 -4.674 1.00 0.00 C ATOM 359 O HIS A 27 -2.312 -3.084 -3.930 1.00 0.00 O ATOM 360 CB HIS A 27 -1.889 -6.344 -3.741 1.00 0.00 C ATOM 361 CG HIS A 27 -2.652 -7.497 -3.165 1.00 0.00 C ATOM 362 ND1 HIS A 27 -2.208 -8.227 -2.082 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.836 -8.045 -3.526 1.00 0.00 C ATOM 364 CE1 HIS A 27 -3.086 -9.174 -1.803 1.00 0.00 C ATOM 365 NE2 HIS A 27 -4.083 -9.085 -2.665 1.00 0.00 N ATOM 0 H HIS A 27 -2.712 -6.854 -6.007 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.693 -5.204 -3.986 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.106 -6.727 -4.395 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.394 -5.806 -2.932 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.469 -7.724 -4.340 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.003 -9.898 -1.006 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.903 -9.691 -2.687 1.00 0.00 H new ATOM 373 N LEU A 28 -1.130 -3.953 -5.635 1.00 0.00 N ATOM 374 CA LEU A 28 -0.373 -2.731 -5.877 1.00 0.00 C ATOM 375 C LEU A 28 -1.234 -1.686 -6.579 1.00 0.00 C ATOM 376 O LEU A 28 -1.478 -0.606 -6.043 1.00 0.00 O ATOM 377 CB LEU A 28 0.868 -3.034 -6.719 1.00 0.00 C ATOM 378 CG LEU A 28 1.514 -1.837 -7.418 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.401 -1.069 -6.451 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.313 -2.295 -8.630 1.00 0.00 C ATOM 0 H LEU A 28 -0.895 -4.725 -6.259 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.062 -2.330 -4.912 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.614 -3.499 -6.075 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.598 -3.769 -7.477 1.00 0.00 H new ATOM 0 HG LEU A 28 0.723 -1.170 -7.760 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.852 -0.221 -6.966 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.801 -0.709 -5.615 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.186 -1.726 -6.077 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.766 -1.430 -9.115 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.096 -2.983 -8.311 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.650 -2.800 -9.333 1.00 0.00 H new ATOM 392 N ASN A 29 -1.695 -2.017 -7.781 1.00 0.00 N ATOM 393 CA ASN A 29 -2.532 -1.108 -8.556 1.00 0.00 C ATOM 394 C ASN A 29 -3.632 -0.506 -7.687 1.00 0.00 C ATOM 395 O ASN A 29 -4.070 0.621 -7.915 1.00 0.00 O ATOM 396 CB ASN A 29 -3.152 -1.842 -9.747 1.00 0.00 C ATOM 397 CG ASN A 29 -3.825 -0.896 -10.722 1.00 0.00 C ATOM 398 OD1 ASN A 29 -3.222 0.075 -11.179 1.00 0.00 O ATOM 399 ND2 ASN A 29 -5.082 -1.177 -11.046 1.00 0.00 N ATOM 0 H ASN A 29 -1.503 -2.908 -8.239 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.901 -0.299 -8.924 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.377 -2.405 -10.267 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.882 -2.566 -9.384 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.587 -0.577 -11.698 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.542 -1.993 -10.643 1.00 0.00 H new ATOM 406 N ARG A 30 -4.072 -1.266 -6.689 1.00 0.00 N ATOM 407 CA ARG A 30 -5.121 -0.809 -5.786 1.00 0.00 C ATOM 408 C ARG A 30 -4.528 -0.029 -4.615 1.00 0.00 C ATOM 409 O ARG A 30 -5.205 0.794 -3.997 1.00 0.00 O ATOM 410 CB ARG A 30 -5.928 -1.998 -5.263 1.00 0.00 C ATOM 411 CG ARG A 30 -6.764 -1.675 -4.035 1.00 0.00 C ATOM 412 CD ARG A 30 -7.722 -2.807 -3.700 1.00 0.00 C ATOM 413 NE ARG A 30 -7.113 -3.793 -2.811 1.00 0.00 N ATOM 414 CZ ARG A 30 -6.983 -3.620 -1.500 1.00 0.00 C ATOM 415 NH1 ARG A 30 -7.416 -2.505 -0.929 1.00 0.00 N ATOM 416 NH2 ARG A 30 -6.418 -4.564 -0.758 1.00 0.00 N ATOM 0 H ARG A 30 -3.718 -2.201 -6.486 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.783 -0.147 -6.344 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.585 -2.357 -6.055 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.245 -2.812 -5.023 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.107 -1.489 -3.185 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.328 -0.759 -4.208 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.616 -2.398 -3.230 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.041 -3.296 -4.620 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.769 -4.662 -3.219 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.850 -1.777 -1.496 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.315 -2.375 0.078 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.083 -5.423 -1.194 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.319 -4.430 0.248 1.00 0.00 H new ATOM 430 N HIS A 31 -3.260 -0.293 -4.316 1.00 0.00 N ATOM 431 CA HIS A 31 -2.576 0.384 -3.220 1.00 0.00 C ATOM 432 C HIS A 31 -2.119 1.776 -3.643 1.00 0.00 C ATOM 433 O HIS A 31 -2.295 2.748 -2.908 1.00 0.00 O ATOM 434 CB HIS A 31 -1.376 -0.441 -2.753 1.00 0.00 C ATOM 435 CG HIS A 31 -0.281 0.384 -2.149 1.00 0.00 C ATOM 436 ND1 HIS A 31 -0.124 0.546 -0.789 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.715 1.094 -2.729 1.00 0.00 C ATOM 438 CE1 HIS A 31 0.920 1.321 -0.558 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.448 1.667 -1.719 1.00 0.00 N ATOM 0 H HIS A 31 -2.686 -0.971 -4.817 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.279 0.488 -2.394 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.713 -1.175 -2.021 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.976 -0.997 -3.601 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.899 1.192 -3.789 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.281 1.621 0.415 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.267 2.263 -1.844 1.00 0.00 H new ATOM 447 N ARG A 32 -1.530 1.865 -4.831 1.00 0.00 N ATOM 448 CA ARG A 32 -1.045 3.138 -5.350 1.00 0.00 C ATOM 449 C ARG A 32 -2.095 4.231 -5.176 1.00 0.00 C ATOM 450 O ARG A 32 -1.779 5.421 -5.209 1.00 0.00 O ATOM 451 CB ARG A 32 -0.674 3.003 -6.828 1.00 0.00 C ATOM 452 CG ARG A 32 0.494 2.063 -7.079 1.00 0.00 C ATOM 453 CD ARG A 32 1.076 2.258 -8.471 1.00 0.00 C ATOM 454 NE ARG A 32 2.007 3.382 -8.523 1.00 0.00 N ATOM 455 CZ ARG A 32 2.902 3.550 -9.490 1.00 0.00 C ATOM 456 NH1 ARG A 32 2.987 2.673 -10.480 1.00 0.00 N ATOM 457 NH2 ARG A 32 3.715 4.599 -9.467 1.00 0.00 N ATOM 0 H ARG A 32 -1.377 1.071 -5.452 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.157 3.418 -4.784 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.543 2.645 -7.381 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.428 3.988 -7.224 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.269 2.236 -6.332 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.163 1.031 -6.963 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.590 1.348 -8.780 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.267 2.424 -9.182 1.00 0.00 H new ATOM 0 HE ARG A 32 1.968 4.076 -7.776 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.364 1.866 -10.501 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.676 2.805 -11.221 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.652 5.276 -8.707 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.402 4.728 -10.210 1.00 0.00 H new ATOM 471 N ARG A 33 -3.345 3.820 -4.992 1.00 0.00 N ATOM 472 CA ARG A 33 -4.442 4.764 -4.815 1.00 0.00 C ATOM 473 C ARG A 33 -4.361 5.442 -3.451 1.00 0.00 C ATOM 474 O ARG A 33 -4.564 6.651 -3.334 1.00 0.00 O ATOM 475 CB ARG A 33 -5.787 4.050 -4.962 1.00 0.00 C ATOM 476 CG ARG A 33 -5.784 2.959 -6.021 1.00 0.00 C ATOM 477 CD ARG A 33 -5.320 3.491 -7.368 1.00 0.00 C ATOM 478 NE ARG A 33 -6.426 4.029 -8.155 1.00 0.00 N ATOM 479 CZ ARG A 33 -7.258 3.275 -8.864 1.00 0.00 C ATOM 480 NH1 ARG A 33 -7.110 1.958 -8.885 1.00 0.00 N ATOM 481 NH2 ARG A 33 -8.241 3.839 -9.555 1.00 0.00 N ATOM 0 H ARG A 33 -3.624 2.839 -4.962 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.358 5.528 -5.587 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.064 3.613 -4.003 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.553 4.784 -5.211 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.131 2.146 -5.705 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.787 2.543 -6.119 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.574 4.270 -7.212 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -4.834 2.691 -7.926 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.567 5.039 -8.160 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.355 1.521 -8.356 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.751 1.381 -9.430 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.358 4.852 -9.542 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.880 3.259 -10.099 1.00 0.00 H new ATOM 495 N ILE A 34 -4.063 4.656 -2.422 1.00 0.00 N ATOM 496 CA ILE A 34 -3.955 5.181 -1.066 1.00 0.00 C ATOM 497 C ILE A 34 -3.367 6.588 -1.067 1.00 0.00 C ATOM 498 O ILE A 34 -3.707 7.415 -0.220 1.00 0.00 O ATOM 499 CB ILE A 34 -3.082 4.273 -0.179 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.601 4.474 -0.506 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.477 2.815 -0.363 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.673 3.673 0.380 1.00 0.00 C ATOM 0 H ILE A 34 -3.892 3.654 -2.501 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.965 5.212 -0.658 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.244 4.545 0.864 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.426 4.198 -1.546 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.357 5.532 -0.412 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.851 2.186 0.270 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.523 2.683 -0.085 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.340 2.530 -1.406 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.361 3.864 0.092 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.820 3.966 1.420 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.890 2.611 0.268 1.00 0.00 H new ATOM 514 N HIS A 35 -2.484 6.854 -2.024 1.00 0.00 N ATOM 515 CA HIS A 35 -1.851 8.163 -2.137 1.00 0.00 C ATOM 516 C HIS A 35 -2.715 9.116 -2.958 1.00 0.00 C ATOM 517 O HIS A 35 -2.996 10.237 -2.533 1.00 0.00 O ATOM 518 CB HIS A 35 -0.469 8.030 -2.777 1.00 0.00 C ATOM 519 CG HIS A 35 0.352 6.915 -2.206 1.00 0.00 C ATOM 520 ND1 HIS A 35 0.825 5.782 -2.776 1.00 0.00 N flip ATOM 521 CD2 HIS A 35 0.775 6.888 -0.894 1.00 0.00 C flip ATOM 522 CE1 HIS A 35 1.520 5.099 -1.808 1.00 0.00 C flip ATOM 523 NE2 HIS A 35 1.475 5.787 -0.682 1.00 0.00 N flip ATOM 0 H HIS A 35 -2.191 6.181 -2.732 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.741 8.574 -1.133 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.588 7.870 -3.849 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.071 8.968 -2.653 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.690 5.490 -3.744 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.567 7.648 -0.155 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.022 4.153 -1.946 1.00 0.00 H new