USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 190 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 22 GLN : amide:sc= 1.15 K(o=2.2,f=1.2) USER MOD Set 1.2: A 24 SER OG : rot -134:sc= 1.01 USER MOD Set 2.1: A 13 CYS SG : rot 130:sc= -1.28 USER MOD Set 2.2: A 16 CYS SG : rot -62:sc= -0.699 USER MOD Set 2.3: A 29 HIS : no HD1:sc= -4.03! K(o=-8.1!,f=-9.3) USER MOD Set 2.4: A 30 GLN : amide:sc= -1.36 X(o=-8.1,f=-8.1!) USER MOD Set 2.5: A 33 HIS : no HE2:sc= -0.7 X(o=-8.1,f=-8.5) USER MOD Single : A 14 ASN : amide:sc= -0.484 X(o=-0.48,f=-0.48) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= -0.027 USER MOD Single : A 25 CYS SG : rot 180:sc= -0.392 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 110 N PRO A 10 -9.821 -8.348 0.226 1.00 0.00 N ATOM 111 CA PRO A 10 -9.248 -7.238 0.992 1.00 0.00 C ATOM 112 C PRO A 10 -7.958 -6.711 0.373 1.00 0.00 C ATOM 113 O PRO A 10 -7.315 -7.395 -0.425 1.00 0.00 O ATOM 114 CB PRO A 10 -8.967 -7.860 2.362 1.00 0.00 C ATOM 115 CG PRO A 10 -8.799 -9.315 2.090 1.00 0.00 C ATOM 116 CD PRO A 10 -9.718 -9.631 0.942 1.00 0.00 C ATOM 0 HA PRO A 10 -9.918 -6.379 1.027 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.070 -7.435 2.813 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.789 -7.679 3.055 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.765 -9.548 1.837 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.054 -9.908 2.968 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.310 -10.416 0.305 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.691 -9.977 1.290 1.00 0.00 H new ATOM 124 N LEU A 11 -7.583 -5.492 0.745 1.00 0.00 N ATOM 125 CA LEU A 11 -6.369 -4.873 0.226 1.00 0.00 C ATOM 126 C LEU A 11 -5.217 -5.020 1.215 1.00 0.00 C ATOM 127 O LEU A 11 -5.170 -4.334 2.236 1.00 0.00 O ATOM 128 CB LEU A 11 -6.614 -3.392 -0.071 1.00 0.00 C ATOM 129 CG LEU A 11 -7.757 -3.083 -1.039 1.00 0.00 C ATOM 130 CD1 LEU A 11 -7.919 -1.580 -1.210 1.00 0.00 C ATOM 131 CD2 LEU A 11 -7.512 -3.751 -2.384 1.00 0.00 C ATOM 0 H LEU A 11 -8.103 -4.913 1.404 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.098 -5.383 -0.698 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.814 -2.881 0.871 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.696 -2.966 -0.476 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.681 -3.483 -0.620 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.737 -1.379 -1.902 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.141 -1.126 -0.244 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.996 -1.157 -1.606 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.335 -3.520 -3.060 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.579 -3.382 -2.809 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.446 -4.830 -2.248 1.00 0.00 H new ATOM 143 N VAL A 12 -4.288 -5.919 0.904 1.00 0.00 N ATOM 144 CA VAL A 12 -3.134 -6.154 1.764 1.00 0.00 C ATOM 145 C VAL A 12 -1.830 -5.904 1.014 1.00 0.00 C ATOM 146 O VAL A 12 -1.696 -6.260 -0.157 1.00 0.00 O ATOM 147 CB VAL A 12 -3.128 -7.593 2.314 1.00 0.00 C ATOM 148 CG1 VAL A 12 -3.595 -8.574 1.249 1.00 0.00 C ATOM 149 CG2 VAL A 12 -1.743 -7.963 2.822 1.00 0.00 C ATOM 0 H VAL A 12 -4.312 -6.496 0.063 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.212 -5.454 2.596 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.823 -7.646 3.152 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.584 -9.585 1.656 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.608 -8.319 0.938 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.928 -8.522 0.389 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.757 -8.983 3.207 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.025 -7.893 2.005 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.453 -7.278 3.619 1.00 0.00 H new ATOM 159 N CYS A 13 -0.871 -5.289 1.697 1.00 0.00 N ATOM 160 CA CYS A 13 0.424 -4.990 1.097 1.00 0.00 C ATOM 161 C CYS A 13 1.215 -6.270 0.843 1.00 0.00 C ATOM 162 O CYS A 13 1.526 -7.014 1.771 1.00 0.00 O ATOM 163 CB CYS A 13 1.226 -4.054 2.004 1.00 0.00 C ATOM 164 SG CYS A 13 2.856 -3.588 1.337 1.00 0.00 S ATOM 0 H CYS A 13 -0.966 -4.988 2.667 1.00 0.00 H new ATOM 0 HA CYS A 13 0.248 -4.497 0.141 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.645 -3.149 2.179 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.366 -4.535 2.972 1.00 0.00 H new ATOM 0 HG CYS A 13 2.994 -2.297 1.392 1.00 0.00 H new ATOM 169 N ASN A 14 1.536 -6.518 -0.423 1.00 0.00 N ATOM 170 CA ASN A 14 2.290 -7.708 -0.800 1.00 0.00 C ATOM 171 C ASN A 14 3.755 -7.576 -0.394 1.00 0.00 C ATOM 172 O ASN A 14 4.481 -8.567 -0.325 1.00 0.00 O ATOM 173 CB ASN A 14 2.187 -7.946 -2.308 1.00 0.00 C ATOM 174 CG ASN A 14 2.003 -6.657 -3.085 1.00 0.00 C ATOM 175 OD1 ASN A 14 0.909 -6.361 -3.567 1.00 0.00 O ATOM 176 ND2 ASN A 14 3.075 -5.883 -3.210 1.00 0.00 N ATOM 0 H ASN A 14 1.286 -5.911 -1.204 1.00 0.00 H new ATOM 0 HA ASN A 14 1.861 -8.561 -0.274 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.088 -8.451 -2.656 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.349 -8.613 -2.512 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.012 -5.003 -3.722 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.961 -6.168 -2.794 1.00 0.00 H new ATOM 183 N GLU A 15 4.180 -6.346 -0.125 1.00 0.00 N ATOM 184 CA GLU A 15 5.558 -6.084 0.274 1.00 0.00 C ATOM 185 C GLU A 15 5.820 -6.594 1.689 1.00 0.00 C ATOM 186 O GLU A 15 6.861 -7.193 1.962 1.00 0.00 O ATOM 187 CB GLU A 15 5.860 -4.586 0.196 1.00 0.00 C ATOM 188 CG GLU A 15 5.387 -3.937 -1.093 1.00 0.00 C ATOM 189 CD GLU A 15 6.223 -2.733 -1.481 1.00 0.00 C ATOM 190 OE1 GLU A 15 7.461 -2.874 -1.566 1.00 0.00 O ATOM 191 OE2 GLU A 15 5.641 -1.650 -1.699 1.00 0.00 O ATOM 0 H GLU A 15 3.590 -5.515 -0.176 1.00 0.00 H new ATOM 0 HA GLU A 15 6.216 -6.615 -0.414 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.388 -4.084 1.040 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.935 -4.435 0.296 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.419 -4.671 -1.898 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.347 -3.631 -0.981 1.00 0.00 H new ATOM 198 N CYS A 16 4.869 -6.351 2.585 1.00 0.00 N ATOM 199 CA CYS A 16 4.996 -6.784 3.971 1.00 0.00 C ATOM 200 C CYS A 16 3.897 -7.778 4.333 1.00 0.00 C ATOM 201 O CYS A 16 4.130 -8.738 5.067 1.00 0.00 O ATOM 202 CB CYS A 16 4.938 -5.578 4.911 1.00 0.00 C ATOM 203 SG CYS A 16 3.374 -4.647 4.830 1.00 0.00 S ATOM 0 H CYS A 16 4.002 -5.856 2.376 1.00 0.00 H new ATOM 0 HA CYS A 16 5.961 -7.279 4.084 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.092 -5.921 5.934 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.762 -4.905 4.673 1.00 0.00 H new ATOM 0 HG CYS A 16 3.216 -4.168 3.632 1.00 0.00 H new ATOM 208 N GLY A 17 2.696 -7.540 3.813 1.00 0.00 N ATOM 209 CA GLY A 17 1.579 -8.423 4.093 1.00 0.00 C ATOM 210 C GLY A 17 0.631 -7.848 5.127 1.00 0.00 C ATOM 211 O GLY A 17 0.164 -8.560 6.017 1.00 0.00 O ATOM 0 H GLY A 17 2.477 -6.752 3.203 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.032 -8.616 3.170 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.958 -9.382 4.445 1.00 0.00 H new ATOM 215 N LYS A 18 0.345 -6.555 5.012 1.00 0.00 N ATOM 216 CA LYS A 18 -0.553 -5.884 5.944 1.00 0.00 C ATOM 217 C LYS A 18 -1.868 -5.517 5.263 1.00 0.00 C ATOM 218 O LYS A 18 -1.880 -4.830 4.242 1.00 0.00 O ATOM 219 CB LYS A 18 0.111 -4.625 6.506 1.00 0.00 C ATOM 220 CG LYS A 18 -0.421 -4.214 7.868 1.00 0.00 C ATOM 221 CD LYS A 18 0.222 -2.925 8.352 1.00 0.00 C ATOM 222 CE LYS A 18 -0.400 -2.446 9.655 1.00 0.00 C ATOM 223 NZ LYS A 18 0.102 -3.218 10.825 1.00 0.00 N ATOM 0 H LYS A 18 0.723 -5.951 4.282 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.767 -6.571 6.763 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.185 -4.793 6.580 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.035 -3.803 5.805 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.502 -4.084 7.813 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.231 -5.009 8.589 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.291 -3.082 8.494 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.112 -2.154 7.590 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.179 -1.388 9.796 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.484 -2.540 9.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.345 -2.862 11.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.131 -4.224 10.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.134 -3.108 10.897 1.00 0.00 H new ATOM 237 N THR A 19 -2.975 -5.979 5.837 1.00 0.00 N ATOM 238 CA THR A 19 -4.295 -5.700 5.286 1.00 0.00 C ATOM 239 C THR A 19 -4.731 -4.274 5.601 1.00 0.00 C ATOM 240 O THR A 19 -4.240 -3.658 6.547 1.00 0.00 O ATOM 241 CB THR A 19 -5.350 -6.680 5.832 1.00 0.00 C ATOM 242 OG1 THR A 19 -5.418 -6.582 7.259 1.00 0.00 O ATOM 243 CG2 THR A 19 -5.019 -8.110 5.432 1.00 0.00 C ATOM 0 H THR A 19 -2.983 -6.548 6.683 1.00 0.00 H new ATOM 0 HA THR A 19 -4.220 -5.824 4.206 1.00 0.00 H new ATOM 0 HB THR A 19 -6.316 -6.414 5.404 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.092 -7.207 7.598 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.778 -8.784 5.829 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.997 -8.188 4.345 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.044 -8.384 5.835 1.00 0.00 H new ATOM 251 N PHE A 20 -5.657 -3.753 4.803 1.00 0.00 N ATOM 252 CA PHE A 20 -6.160 -2.398 4.997 1.00 0.00 C ATOM 253 C PHE A 20 -7.652 -2.321 4.683 1.00 0.00 C ATOM 254 O PHE A 20 -8.239 -3.274 4.169 1.00 0.00 O ATOM 255 CB PHE A 20 -5.390 -1.414 4.114 1.00 0.00 C ATOM 256 CG PHE A 20 -3.978 -1.181 4.567 1.00 0.00 C ATOM 257 CD1 PHE A 20 -2.979 -2.092 4.262 1.00 0.00 C ATOM 258 CD2 PHE A 20 -3.648 -0.051 5.297 1.00 0.00 C ATOM 259 CE1 PHE A 20 -1.678 -1.881 4.677 1.00 0.00 C ATOM 260 CE2 PHE A 20 -2.348 0.166 5.715 1.00 0.00 C ATOM 261 CZ PHE A 20 -1.362 -0.750 5.406 1.00 0.00 C ATOM 0 H PHE A 20 -6.075 -4.249 4.015 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.013 -2.129 6.043 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.378 -1.789 3.091 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.920 -0.462 4.098 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.220 -2.978 3.693 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -4.415 0.669 5.542 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.909 -2.599 4.432 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.104 1.052 6.283 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.346 -0.583 5.733 1.00 0.00 H new ATOM 271 N ARG A 21 -8.258 -1.181 4.997 1.00 0.00 N ATOM 272 CA ARG A 21 -9.681 -0.980 4.750 1.00 0.00 C ATOM 273 C ARG A 21 -9.948 -0.746 3.266 1.00 0.00 C ATOM 274 O ARG A 21 -10.658 -1.520 2.625 1.00 0.00 O ATOM 275 CB ARG A 21 -10.198 0.207 5.565 1.00 0.00 C ATOM 276 CG ARG A 21 -10.368 -0.098 7.044 1.00 0.00 C ATOM 277 CD ARG A 21 -10.902 1.107 7.804 1.00 0.00 C ATOM 278 NE ARG A 21 -9.897 2.158 7.938 1.00 0.00 N ATOM 279 CZ ARG A 21 -8.929 2.137 8.847 1.00 0.00 C ATOM 280 NH1 ARG A 21 -8.834 1.124 9.697 1.00 0.00 N ATOM 281 NH2 ARG A 21 -8.051 3.131 8.907 1.00 0.00 N ATOM 0 H ARG A 21 -7.786 -0.383 5.423 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.209 -1.882 5.058 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.507 1.043 5.452 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -11.156 0.528 5.156 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -11.051 -0.939 7.167 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -9.410 -0.401 7.467 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -11.775 1.504 7.287 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.233 0.794 8.794 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.941 2.951 7.299 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -9.506 0.358 9.654 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.089 1.111 10.394 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.119 3.912 8.255 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.308 3.114 9.606 1.00 0.00 H new ATOM 295 N GLN A 22 -9.375 0.326 2.728 1.00 0.00 N ATOM 296 CA GLN A 22 -9.552 0.661 1.321 1.00 0.00 C ATOM 297 C GLN A 22 -8.226 1.064 0.686 1.00 0.00 C ATOM 298 O GLN A 22 -7.219 1.222 1.375 1.00 0.00 O ATOM 299 CB GLN A 22 -10.569 1.794 1.169 1.00 0.00 C ATOM 300 CG GLN A 22 -10.245 3.019 2.009 1.00 0.00 C ATOM 301 CD GLN A 22 -11.151 4.194 1.700 1.00 0.00 C ATOM 302 OE1 GLN A 22 -10.686 5.265 1.309 1.00 0.00 O ATOM 303 NE2 GLN A 22 -12.453 4.000 1.874 1.00 0.00 N ATOM 0 H GLN A 22 -8.784 0.977 3.246 1.00 0.00 H new ATOM 0 HA GLN A 22 -9.925 -0.225 0.807 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.621 2.086 0.120 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.556 1.424 1.446 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.334 2.765 3.065 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -9.208 3.309 1.837 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -12.795 3.096 2.200 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -13.111 4.755 1.682 1.00 0.00 H new ATOM 312 N SER A 23 -8.232 1.229 -0.633 1.00 0.00 N ATOM 313 CA SER A 23 -7.028 1.610 -1.362 1.00 0.00 C ATOM 314 C SER A 23 -6.348 2.804 -0.701 1.00 0.00 C ATOM 315 O SER A 23 -5.228 2.697 -0.202 1.00 0.00 O ATOM 316 CB SER A 23 -7.370 1.944 -2.816 1.00 0.00 C ATOM 317 OG SER A 23 -8.413 2.900 -2.887 1.00 0.00 O ATOM 0 H SER A 23 -9.058 1.105 -1.219 1.00 0.00 H new ATOM 0 HA SER A 23 -6.339 0.765 -1.343 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.485 2.329 -3.322 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.668 1.036 -3.341 1.00 0.00 H new ATOM 0 HG SER A 23 -8.612 3.098 -3.826 1.00 0.00 H new ATOM 323 N SER A 24 -7.033 3.943 -0.701 1.00 0.00 N ATOM 324 CA SER A 24 -6.495 5.160 -0.105 1.00 0.00 C ATOM 325 C SER A 24 -5.629 4.833 1.108 1.00 0.00 C ATOM 326 O SER A 24 -4.610 5.482 1.350 1.00 0.00 O ATOM 327 CB SER A 24 -7.631 6.099 0.303 1.00 0.00 C ATOM 328 OG SER A 24 -8.271 5.644 1.483 1.00 0.00 O ATOM 0 H SER A 24 -7.963 4.048 -1.108 1.00 0.00 H new ATOM 0 HA SER A 24 -5.874 5.657 -0.850 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.237 7.103 0.463 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.359 6.167 -0.506 1.00 0.00 H new ATOM 0 HG SER A 24 -9.243 5.692 1.367 1.00 0.00 H new ATOM 334 N CYS A 25 -6.042 3.824 1.867 1.00 0.00 N ATOM 335 CA CYS A 25 -5.305 3.411 3.056 1.00 0.00 C ATOM 336 C CYS A 25 -4.064 2.611 2.676 1.00 0.00 C ATOM 337 O CYS A 25 -2.936 3.035 2.931 1.00 0.00 O ATOM 338 CB CYS A 25 -6.202 2.579 3.973 1.00 0.00 C ATOM 339 SG CYS A 25 -5.868 2.804 5.736 1.00 0.00 S ATOM 0 H CYS A 25 -6.883 3.277 1.680 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.987 4.309 3.587 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.243 2.836 3.776 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.081 1.525 3.723 1.00 0.00 H new ATOM 0 HG CYS A 25 -6.678 2.061 6.429 1.00 0.00 H new ATOM 345 N LEU A 26 -4.278 1.450 2.066 1.00 0.00 N ATOM 346 CA LEU A 26 -3.177 0.588 1.652 1.00 0.00 C ATOM 347 C LEU A 26 -2.130 1.379 0.873 1.00 0.00 C ATOM 348 O LEU A 26 -0.938 1.313 1.173 1.00 0.00 O ATOM 349 CB LEU A 26 -3.701 -0.567 0.797 1.00 0.00 C ATOM 350 CG LEU A 26 -2.640 -1.444 0.130 1.00 0.00 C ATOM 351 CD1 LEU A 26 -1.771 -2.121 1.179 1.00 0.00 C ATOM 352 CD2 LEU A 26 -3.294 -2.480 -0.772 1.00 0.00 C ATOM 0 H LEU A 26 -5.205 1.084 1.847 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.707 0.184 2.549 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.327 -1.202 1.424 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.344 -0.154 0.019 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.003 -0.807 -0.484 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.022 -2.741 0.686 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.274 -1.363 1.784 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.394 -2.745 1.820 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.524 -3.095 -1.238 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.955 -3.113 -0.180 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.873 -1.975 -1.546 1.00 0.00 H new ATOM 364 N SER A 27 -2.585 2.127 -0.128 1.00 0.00 N ATOM 365 CA SER A 27 -1.688 2.929 -0.951 1.00 0.00 C ATOM 366 C SER A 27 -0.806 3.821 -0.083 1.00 0.00 C ATOM 367 O SER A 27 0.418 3.691 -0.080 1.00 0.00 O ATOM 368 CB SER A 27 -2.491 3.786 -1.932 1.00 0.00 C ATOM 369 OG SER A 27 -1.651 4.348 -2.924 1.00 0.00 O ATOM 0 H SER A 27 -3.569 2.194 -0.388 1.00 0.00 H new ATOM 0 HA SER A 27 -1.047 2.250 -1.513 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.261 3.177 -2.406 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.002 4.582 -1.390 1.00 0.00 H new ATOM 0 HG SER A 27 -2.188 4.889 -3.539 1.00 0.00 H new ATOM 375 N LYS A 28 -1.437 4.729 0.654 1.00 0.00 N ATOM 376 CA LYS A 28 -0.713 5.644 1.528 1.00 0.00 C ATOM 377 C LYS A 28 0.380 4.910 2.298 1.00 0.00 C ATOM 378 O LYS A 28 1.382 5.506 2.694 1.00 0.00 O ATOM 379 CB LYS A 28 -1.677 6.317 2.508 1.00 0.00 C ATOM 380 CG LYS A 28 -1.761 5.620 3.854 1.00 0.00 C ATOM 381 CD LYS A 28 -0.749 6.184 4.838 1.00 0.00 C ATOM 382 CE LYS A 28 -0.341 5.147 5.874 1.00 0.00 C ATOM 383 NZ LYS A 28 -1.395 4.950 6.907 1.00 0.00 N ATOM 0 H LYS A 28 -2.450 4.851 0.663 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.246 6.407 0.906 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.363 7.349 2.662 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.671 6.349 2.062 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.766 5.731 4.260 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.587 4.552 3.723 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.133 6.527 4.298 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.173 7.054 5.340 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.137 4.198 5.377 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.585 5.460 6.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.079 4.236 7.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.572 5.849 7.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.272 4.627 6.451 1.00 0.00 H new ATOM 397 N HIS A 29 0.182 3.612 2.506 1.00 0.00 N ATOM 398 CA HIS A 29 1.152 2.796 3.227 1.00 0.00 C ATOM 399 C HIS A 29 2.110 2.108 2.258 1.00 0.00 C ATOM 400 O HIS A 29 3.257 1.826 2.602 1.00 0.00 O ATOM 401 CB HIS A 29 0.436 1.750 4.082 1.00 0.00 C ATOM 402 CG HIS A 29 1.211 0.479 4.248 1.00 0.00 C ATOM 403 ND1 HIS A 29 1.810 0.113 5.435 1.00 0.00 N ATOM 404 CD2 HIS A 29 1.482 -0.514 3.370 1.00 0.00 C ATOM 405 CE1 HIS A 29 2.417 -1.050 5.279 1.00 0.00 C ATOM 406 NE2 HIS A 29 2.233 -1.452 4.034 1.00 0.00 N ATOM 0 H HIS A 29 -0.642 3.103 2.185 1.00 0.00 H new ATOM 0 HA HIS A 29 1.729 3.453 3.878 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.234 2.174 5.066 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.529 1.521 3.629 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.166 -0.560 2.338 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.970 -1.582 6.040 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.591 -2.318 3.632 1.00 0.00 H new ATOM 414 N GLN A 30 1.630 1.842 1.048 1.00 0.00 N ATOM 415 CA GLN A 30 2.444 1.187 0.031 1.00 0.00 C ATOM 416 C GLN A 30 3.613 2.073 -0.386 1.00 0.00 C ATOM 417 O GLN A 30 4.574 1.604 -0.995 1.00 0.00 O ATOM 418 CB GLN A 30 1.591 0.840 -1.190 1.00 0.00 C ATOM 419 CG GLN A 30 0.986 -0.554 -1.134 1.00 0.00 C ATOM 420 CD GLN A 30 1.875 -1.602 -1.774 1.00 0.00 C ATOM 421 OE1 GLN A 30 2.814 -1.276 -2.500 1.00 0.00 O ATOM 422 NE2 GLN A 30 1.582 -2.869 -1.507 1.00 0.00 N ATOM 0 H GLN A 30 0.682 2.070 0.748 1.00 0.00 H new ATOM 0 HA GLN A 30 2.844 0.268 0.459 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.788 1.572 -1.282 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.204 0.925 -2.087 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.802 -0.825 -0.094 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.019 -0.547 -1.637 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.794 -3.093 -0.899 1.00 0.00 H new ATOM 0 HE22 GLN A 30 2.145 -3.618 -1.909 1.00 0.00 H new ATOM 431 N ARG A 31 3.522 3.357 -0.054 1.00 0.00 N ATOM 432 CA ARG A 31 4.572 4.310 -0.396 1.00 0.00 C ATOM 433 C ARG A 31 5.708 4.256 0.622 1.00 0.00 C ATOM 434 O ARG A 31 6.758 4.867 0.426 1.00 0.00 O ATOM 435 CB ARG A 31 4.001 5.728 -0.464 1.00 0.00 C ATOM 436 CG ARG A 31 3.692 6.326 0.899 1.00 0.00 C ATOM 437 CD ARG A 31 3.902 7.832 0.907 1.00 0.00 C ATOM 438 NE ARG A 31 5.247 8.199 0.472 1.00 0.00 N ATOM 439 CZ ARG A 31 6.307 8.189 1.272 1.00 0.00 C ATOM 440 NH1 ARG A 31 6.179 7.831 2.542 1.00 0.00 N ATOM 441 NH2 ARG A 31 7.498 8.536 0.802 1.00 0.00 N ATOM 0 H ARG A 31 2.733 3.761 0.451 1.00 0.00 H new ATOM 0 HA ARG A 31 4.970 4.038 -1.374 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.712 6.372 -0.981 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.089 5.715 -1.061 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.661 6.100 1.172 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.330 5.865 1.653 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.168 8.304 0.254 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.728 8.217 1.912 1.00 0.00 H new ATOM 0 HE ARG A 31 5.380 8.478 -0.500 1.00 0.00 H new ATOM 0 HH11 ARG A 31 5.265 7.562 2.907 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.995 7.824 3.155 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.600 8.811 -0.175 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.311 8.528 1.418 1.00 0.00 H new ATOM 455 N ILE A 32 5.488 3.521 1.707 1.00 0.00 N ATOM 456 CA ILE A 32 6.493 3.387 2.754 1.00 0.00 C ATOM 457 C ILE A 32 7.633 2.478 2.309 1.00 0.00 C ATOM 458 O ILE A 32 8.764 2.605 2.781 1.00 0.00 O ATOM 459 CB ILE A 32 5.882 2.828 4.052 1.00 0.00 C ATOM 460 CG1 ILE A 32 5.815 1.300 3.993 1.00 0.00 C ATOM 461 CG2 ILE A 32 4.498 3.416 4.283 1.00 0.00 C ATOM 462 CD1 ILE A 32 5.278 0.669 5.258 1.00 0.00 C ATOM 0 H ILE A 32 4.623 3.010 1.884 1.00 0.00 H new ATOM 0 HA ILE A 32 6.883 4.386 2.947 1.00 0.00 H new ATOM 0 HB ILE A 32 6.520 3.113 4.888 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.185 1.004 3.154 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.813 0.908 3.797 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.080 3.011 5.204 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.572 4.500 4.364 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.849 3.159 3.446 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.259 -0.415 5.144 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.920 0.934 6.098 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.267 1.032 5.445 1.00 0.00 H new ATOM 474 N HIS A 33 7.330 1.561 1.395 1.00 0.00 N ATOM 475 CA HIS A 33 8.330 0.631 0.883 1.00 0.00 C ATOM 476 C HIS A 33 8.997 1.187 -0.371 1.00 0.00 C ATOM 477 O HIS A 33 10.203 1.037 -0.563 1.00 0.00 O ATOM 478 CB HIS A 33 7.689 -0.723 0.577 1.00 0.00 C ATOM 479 CG HIS A 33 6.925 -1.298 1.730 1.00 0.00 C ATOM 480 ND1 HIS A 33 7.531 -1.765 2.877 1.00 0.00 N ATOM 481 CD2 HIS A 33 5.595 -1.479 1.909 1.00 0.00 C ATOM 482 CE1 HIS A 33 6.608 -2.210 3.710 1.00 0.00 C ATOM 483 NE2 HIS A 33 5.425 -2.047 3.147 1.00 0.00 N ATOM 0 H HIS A 33 6.400 1.442 0.994 1.00 0.00 H new ATOM 0 HA HIS A 33 9.093 0.498 1.650 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.018 -0.614 -0.275 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.468 -1.426 0.281 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.535 -1.767 3.054 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.814 -1.224 1.208 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.790 -2.635 4.686 1.00 0.00 H new