USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 201 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 -12:sc= -1.43 USER MOD Set 1.2: A 18 CYS SG : rot -47:sc= 0.492 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.96 K(o=-2.8,f=-4.5) USER MOD Set 1.4: A 35 HIS :FLIP no HD1:sc= -0.92 F(o=-3.6,f=-2.8) USER MOD Single : A 14 LYS NZ :NH3+ -122:sc= -0.167 (180deg=-1.59!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -1.53 K(o=-1.5,f=-7.7!) USER MOD Single : A 25 ASN : amide:sc= -0.208 K(o=-0.21,f=-4.9!) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.0112 F(o=-1.6!,f=-0.011) USER MOD Single : A 30 SER OG : rot -31:sc= 0.00411 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -8.796 -5.299 -3.426 1.00 0.00 N ATOM 122 CA PRO A 12 -9.314 -4.441 -4.495 1.00 0.00 C ATOM 123 C PRO A 12 -8.371 -3.288 -4.821 1.00 0.00 C ATOM 124 O PRO A 12 -8.329 -2.809 -5.954 1.00 0.00 O ATOM 125 CB PRO A 12 -10.629 -3.910 -3.919 1.00 0.00 C ATOM 126 CG PRO A 12 -10.447 -3.972 -2.441 1.00 0.00 C ATOM 127 CD PRO A 12 -9.573 -5.168 -2.181 1.00 0.00 C ATOM 0 HA PRO A 12 -9.433 -4.985 -5.432 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.824 -2.890 -4.252 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.476 -4.517 -4.240 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.982 -3.060 -2.067 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.406 -4.072 -1.934 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.926 -5.013 -1.318 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.164 -6.062 -1.980 1.00 0.00 H new ATOM 135 N PHE A 13 -7.615 -2.848 -3.821 1.00 0.00 N ATOM 136 CA PHE A 13 -6.672 -1.750 -4.002 1.00 0.00 C ATOM 137 C PHE A 13 -5.233 -2.242 -3.873 1.00 0.00 C ATOM 138 O PHE A 13 -4.871 -2.888 -2.890 1.00 0.00 O ATOM 139 CB PHE A 13 -6.939 -0.646 -2.976 1.00 0.00 C ATOM 140 CG PHE A 13 -8.328 -0.080 -3.053 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.628 0.935 -3.948 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.333 -0.562 -2.231 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.905 1.459 -4.021 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.612 -0.043 -2.301 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.898 0.969 -3.196 1.00 0.00 C ATOM 0 H PHE A 13 -7.637 -3.234 -2.877 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.811 -1.346 -5.005 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.772 -1.043 -1.975 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.219 0.159 -3.124 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.855 1.321 -4.596 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.115 -1.352 -1.528 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.126 2.250 -4.722 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.388 -0.429 -1.656 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.897 1.377 -3.251 1.00 0.00 H new ATOM 155 N LYS A 14 -4.417 -1.932 -4.874 1.00 0.00 N ATOM 156 CA LYS A 14 -3.017 -2.341 -4.875 1.00 0.00 C ATOM 157 C LYS A 14 -2.113 -1.186 -5.294 1.00 0.00 C ATOM 158 O LYS A 14 -2.486 -0.364 -6.131 1.00 0.00 O ATOM 159 CB LYS A 14 -2.812 -3.530 -5.817 1.00 0.00 C ATOM 160 CG LYS A 14 -1.353 -3.893 -6.030 1.00 0.00 C ATOM 161 CD LYS A 14 -1.204 -5.068 -6.981 1.00 0.00 C ATOM 162 CE LYS A 14 -1.444 -6.393 -6.273 1.00 0.00 C ATOM 163 NZ LYS A 14 -2.881 -6.782 -6.299 1.00 0.00 N ATOM 0 H LYS A 14 -4.701 -1.399 -5.696 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.751 -2.638 -3.861 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.338 -4.396 -5.415 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.265 -3.301 -6.781 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.817 -3.031 -6.428 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.895 -4.139 -5.072 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.909 -4.962 -7.805 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.204 -5.062 -7.414 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.848 -7.172 -6.748 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.106 -6.319 -5.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.226 -6.901 -5.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.433 -6.039 -6.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.989 -7.678 -6.816 1.00 0.00 H new ATOM 177 N CYS A 15 -0.922 -1.130 -4.707 1.00 0.00 N ATOM 178 CA CYS A 15 0.036 -0.077 -5.020 1.00 0.00 C ATOM 179 C CYS A 15 0.765 -0.374 -6.327 1.00 0.00 C ATOM 180 O CYS A 15 1.312 -1.462 -6.512 1.00 0.00 O ATOM 181 CB CYS A 15 1.048 0.075 -3.882 1.00 0.00 C ATOM 182 SG CYS A 15 2.015 1.617 -3.948 1.00 0.00 S ATOM 0 H CYS A 15 -0.597 -1.802 -4.012 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.514 0.857 -5.136 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.518 0.032 -2.931 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.733 -0.772 -3.904 1.00 0.00 H new ATOM 0 HG CYS A 15 1.840 2.190 -5.102 1.00 0.00 H new ATOM 187 N LYS A 16 0.768 0.599 -7.231 1.00 0.00 N ATOM 188 CA LYS A 16 1.430 0.444 -8.521 1.00 0.00 C ATOM 189 C LYS A 16 2.881 0.908 -8.447 1.00 0.00 C ATOM 190 O LYS A 16 3.478 1.270 -9.460 1.00 0.00 O ATOM 191 CB LYS A 16 0.685 1.236 -9.598 1.00 0.00 C ATOM 192 CG LYS A 16 -0.614 0.586 -10.041 1.00 0.00 C ATOM 193 CD LYS A 16 -1.439 1.522 -10.908 1.00 0.00 C ATOM 194 CE LYS A 16 -1.082 1.380 -12.380 1.00 0.00 C ATOM 195 NZ LYS A 16 -2.060 2.080 -13.258 1.00 0.00 N ATOM 0 H LYS A 16 0.319 1.505 -7.094 1.00 0.00 H new ATOM 0 HA LYS A 16 1.418 -0.614 -8.783 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.471 2.235 -9.219 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.336 1.356 -10.464 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.395 -0.326 -10.596 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.193 0.295 -9.165 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.499 1.310 -10.768 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.275 2.552 -10.591 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.085 1.785 -12.552 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.047 0.323 -12.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.782 1.960 -14.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.008 1.677 -13.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.075 3.093 -13.023 1.00 0.00 H new ATOM 209 N GLU A 17 3.442 0.892 -7.241 1.00 0.00 N ATOM 210 CA GLU A 17 4.824 1.311 -7.037 1.00 0.00 C ATOM 211 C GLU A 17 5.638 0.198 -6.383 1.00 0.00 C ATOM 212 O GLU A 17 6.731 -0.138 -6.841 1.00 0.00 O ATOM 213 CB GLU A 17 4.875 2.572 -6.172 1.00 0.00 C ATOM 214 CG GLU A 17 4.501 3.840 -6.921 1.00 0.00 C ATOM 215 CD GLU A 17 5.597 4.309 -7.858 1.00 0.00 C ATOM 216 OE1 GLU A 17 6.759 3.893 -7.668 1.00 0.00 O ATOM 217 OE2 GLU A 17 5.292 5.091 -8.783 1.00 0.00 O ATOM 0 H GLU A 17 2.961 0.594 -6.392 1.00 0.00 H new ATOM 0 HA GLU A 17 5.259 1.531 -8.012 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.201 2.448 -5.325 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.880 2.683 -5.766 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.590 3.664 -7.493 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.279 4.630 -6.203 1.00 0.00 H new ATOM 224 N CYS A 18 5.098 -0.369 -5.310 1.00 0.00 N ATOM 225 CA CYS A 18 5.773 -1.443 -4.591 1.00 0.00 C ATOM 226 C CYS A 18 5.009 -2.756 -4.731 1.00 0.00 C ATOM 227 O CYS A 18 5.584 -3.788 -5.073 1.00 0.00 O ATOM 228 CB CYS A 18 5.920 -1.081 -3.111 1.00 0.00 C ATOM 229 SG CYS A 18 4.359 -0.599 -2.306 1.00 0.00 S ATOM 0 H CYS A 18 4.194 -0.103 -4.919 1.00 0.00 H new ATOM 0 HA CYS A 18 6.764 -1.571 -5.027 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.342 -1.934 -2.579 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.633 -0.262 -3.017 1.00 0.00 H new ATOM 0 HG CYS A 18 3.724 0.247 -3.062 1.00 0.00 H new ATOM 234 N GLY A 19 3.707 -2.708 -4.463 1.00 0.00 N ATOM 235 CA GLY A 19 2.885 -3.899 -4.565 1.00 0.00 C ATOM 236 C GLY A 19 2.066 -4.147 -3.314 1.00 0.00 C ATOM 237 O GLY A 19 1.582 -5.257 -3.089 1.00 0.00 O ATOM 0 H GLY A 19 3.208 -1.866 -4.177 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.216 -3.803 -5.420 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.523 -4.762 -4.755 1.00 0.00 H new ATOM 241 N LYS A 20 1.911 -3.112 -2.495 1.00 0.00 N ATOM 242 CA LYS A 20 1.146 -3.222 -1.259 1.00 0.00 C ATOM 243 C LYS A 20 -0.346 -3.345 -1.552 1.00 0.00 C ATOM 244 O LYS A 20 -0.843 -2.792 -2.532 1.00 0.00 O ATOM 245 CB LYS A 20 1.403 -2.005 -0.367 1.00 0.00 C ATOM 246 CG LYS A 20 1.314 -2.311 1.119 1.00 0.00 C ATOM 247 CD LYS A 20 -0.098 -2.112 1.645 1.00 0.00 C ATOM 248 CE LYS A 20 -0.338 -2.914 2.914 1.00 0.00 C ATOM 249 NZ LYS A 20 0.175 -2.209 4.122 1.00 0.00 N ATOM 0 H LYS A 20 2.305 -2.187 -2.665 1.00 0.00 H new ATOM 0 HA LYS A 20 1.471 -4.122 -0.738 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.392 -1.605 -0.589 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.682 -1.226 -0.613 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.629 -3.339 1.299 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.002 -1.666 1.666 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.267 -1.054 1.845 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.817 -2.412 0.883 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.406 -3.101 3.029 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.148 -3.886 2.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.008 -2.788 4.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.199 -2.053 4.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.307 -1.293 4.220 1.00 0.00 H new ATOM 263 N ALA A 21 -1.054 -4.072 -0.694 1.00 0.00 N ATOM 264 CA ALA A 21 -2.490 -4.265 -0.859 1.00 0.00 C ATOM 265 C ALA A 21 -3.271 -3.525 0.222 1.00 0.00 C ATOM 266 O ALA A 21 -2.770 -3.310 1.326 1.00 0.00 O ATOM 267 CB ALA A 21 -2.830 -5.747 -0.837 1.00 0.00 C ATOM 0 H ALA A 21 -0.657 -4.537 0.122 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.778 -3.852 -1.826 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.905 -5.875 -0.961 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.308 -6.252 -1.650 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.521 -6.177 0.116 1.00 0.00 H new ATOM 273 N PHE A 22 -4.499 -3.137 -0.103 1.00 0.00 N ATOM 274 CA PHE A 22 -5.349 -2.420 0.840 1.00 0.00 C ATOM 275 C PHE A 22 -6.802 -2.867 0.712 1.00 0.00 C ATOM 276 O PHE A 22 -7.140 -3.677 -0.151 1.00 0.00 O ATOM 277 CB PHE A 22 -5.246 -0.911 0.607 1.00 0.00 C ATOM 278 CG PHE A 22 -3.867 -0.458 0.219 1.00 0.00 C ATOM 279 CD1 PHE A 22 -3.382 -0.688 -1.058 1.00 0.00 C ATOM 280 CD2 PHE A 22 -3.057 0.198 1.132 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.114 -0.271 -1.419 1.00 0.00 C ATOM 282 CE2 PHE A 22 -1.789 0.617 0.777 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.316 0.381 -0.499 1.00 0.00 C ATOM 0 H PHE A 22 -4.928 -3.307 -1.013 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.004 -2.650 1.848 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.948 -0.623 -0.176 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.549 -0.390 1.515 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.002 -1.199 -1.780 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.421 0.384 2.132 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.748 -0.455 -2.418 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.168 1.129 1.497 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.324 0.706 -0.777 1.00 0.00 H new ATOM 293 N ARG A 23 -7.658 -2.333 1.578 1.00 0.00 N ATOM 294 CA ARG A 23 -9.074 -2.678 1.564 1.00 0.00 C ATOM 295 C ARG A 23 -9.922 -1.477 1.155 1.00 0.00 C ATOM 296 O ARG A 23 -10.945 -1.627 0.488 1.00 0.00 O ATOM 297 CB ARG A 23 -9.513 -3.180 2.941 1.00 0.00 C ATOM 298 CG ARG A 23 -9.326 -4.677 3.131 1.00 0.00 C ATOM 299 CD ARG A 23 -10.357 -5.249 4.091 1.00 0.00 C ATOM 300 NE ARG A 23 -10.258 -6.702 4.197 1.00 0.00 N ATOM 301 CZ ARG A 23 -10.710 -7.395 5.237 1.00 0.00 C ATOM 302 NH1 ARG A 23 -11.289 -6.771 6.253 1.00 0.00 N ATOM 303 NH2 ARG A 23 -10.583 -8.716 5.261 1.00 0.00 N ATOM 0 H ARG A 23 -7.395 -1.660 2.298 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.221 -3.472 0.832 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.948 -2.651 3.708 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.564 -2.932 3.091 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.406 -5.180 2.167 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.324 -4.874 3.512 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.221 -4.803 5.076 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.357 -4.977 3.753 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.818 -7.213 3.431 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.389 -5.756 6.238 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.635 -7.306 7.050 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.138 -9.200 4.481 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.930 -9.247 6.060 1.00 0.00 H new ATOM 317 N GLN A 24 -9.489 -0.288 1.561 1.00 0.00 N ATOM 318 CA GLN A 24 -10.210 0.938 1.238 1.00 0.00 C ATOM 319 C GLN A 24 -9.378 1.834 0.327 1.00 0.00 C ATOM 320 O GLN A 24 -8.152 1.870 0.427 1.00 0.00 O ATOM 321 CB GLN A 24 -10.577 1.691 2.518 1.00 0.00 C ATOM 322 CG GLN A 24 -11.745 1.077 3.272 1.00 0.00 C ATOM 323 CD GLN A 24 -11.322 -0.071 4.168 1.00 0.00 C ATOM 324 OE1 GLN A 24 -10.198 -0.565 4.074 1.00 0.00 O ATOM 325 NE2 GLN A 24 -12.223 -0.502 5.043 1.00 0.00 N ATOM 0 H GLN A 24 -8.643 -0.147 2.114 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.124 0.665 0.711 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.707 1.721 3.174 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.821 2.723 2.265 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.227 1.846 3.876 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.487 0.721 2.557 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.143 -0.063 5.086 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.995 -1.272 5.672 1.00 0.00 H new ATOM 334 N ASN A 25 -10.053 2.557 -0.561 1.00 0.00 N ATOM 335 CA ASN A 25 -9.375 3.453 -1.491 1.00 0.00 C ATOM 336 C ASN A 25 -8.573 4.511 -0.740 1.00 0.00 C ATOM 337 O ASN A 25 -7.576 5.025 -1.248 1.00 0.00 O ATOM 338 CB ASN A 25 -10.392 4.128 -2.414 1.00 0.00 C ATOM 339 CG ASN A 25 -11.416 4.942 -1.648 1.00 0.00 C ATOM 340 OD1 ASN A 25 -11.853 4.551 -0.566 1.00 0.00 O ATOM 341 ND2 ASN A 25 -11.805 6.082 -2.209 1.00 0.00 N ATOM 0 H ASN A 25 -11.068 2.540 -0.656 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.686 2.859 -2.092 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.867 4.777 -3.116 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.904 3.368 -3.004 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.493 6.672 -1.741 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.416 6.367 -3.108 1.00 0.00 H new ATOM 348 N ILE A 26 -9.014 4.830 0.472 1.00 0.00 N ATOM 349 CA ILE A 26 -8.336 5.826 1.294 1.00 0.00 C ATOM 350 C ILE A 26 -6.995 5.303 1.795 1.00 0.00 C ATOM 351 O ILE A 26 -6.033 6.060 1.932 1.00 0.00 O ATOM 352 CB ILE A 26 -9.198 6.239 2.502 1.00 0.00 C ATOM 353 CG1 ILE A 26 -8.474 7.302 3.332 1.00 0.00 C ATOM 354 CG2 ILE A 26 -9.528 5.025 3.357 1.00 0.00 C ATOM 355 CD1 ILE A 26 -9.399 8.120 4.204 1.00 0.00 C ATOM 0 H ILE A 26 -9.837 4.414 0.907 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.170 6.698 0.662 1.00 0.00 H new ATOM 0 HB ILE A 26 -10.132 6.665 2.135 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.730 6.815 3.962 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.935 7.970 2.661 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -10.137 5.333 4.207 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -10.079 4.298 2.760 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.604 4.572 3.718 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.818 8.853 4.764 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -10.128 8.636 3.578 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.919 7.462 4.900 1.00 0.00 H new ATOM 367 N HIS A 27 -6.936 4.003 2.067 1.00 0.00 N ATOM 368 CA HIS A 27 -5.711 3.377 2.551 1.00 0.00 C ATOM 369 C HIS A 27 -4.620 3.423 1.486 1.00 0.00 C ATOM 370 O HIS A 27 -3.456 3.697 1.785 1.00 0.00 O ATOM 371 CB HIS A 27 -5.980 1.929 2.961 1.00 0.00 C ATOM 372 CG HIS A 27 -6.541 1.791 4.342 1.00 0.00 C ATOM 373 ND1 HIS A 27 -7.622 2.366 4.920 1.00 0.00 N flip ATOM 374 CD2 HIS A 27 -5.977 0.983 5.307 1.00 0.00 C flip ATOM 375 CE1 HIS A 27 -7.691 1.898 6.209 1.00 0.00 C flip ATOM 376 NE2 HIS A 27 -6.687 1.066 6.418 1.00 0.00 N flip ATOM 0 H HIS A 27 -7.723 3.363 1.960 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.367 3.935 3.422 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.674 1.482 2.250 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.050 1.364 2.897 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.093 0.377 5.175 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.444 2.167 6.935 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.493 0.572 7.289 1.00 0.00 H new ATOM 384 N LEU A 28 -5.002 3.153 0.243 1.00 0.00 N ATOM 385 CA LEU A 28 -4.056 3.163 -0.868 1.00 0.00 C ATOM 386 C LEU A 28 -3.571 4.579 -1.158 1.00 0.00 C ATOM 387 O LEU A 28 -2.369 4.830 -1.243 1.00 0.00 O ATOM 388 CB LEU A 28 -4.702 2.566 -2.119 1.00 0.00 C ATOM 389 CG LEU A 28 -4.001 2.867 -3.445 1.00 0.00 C ATOM 390 CD1 LEU A 28 -2.724 2.051 -3.570 1.00 0.00 C ATOM 391 CD2 LEU A 28 -4.932 2.587 -4.615 1.00 0.00 C ATOM 0 H LEU A 28 -5.960 2.924 -0.021 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.196 2.556 -0.586 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.754 1.484 -1.996 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.728 2.929 -2.183 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.736 3.924 -3.463 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.239 2.278 -4.519 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.051 2.300 -2.750 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.966 0.989 -3.531 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.417 2.807 -5.550 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.228 1.538 -4.601 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.819 3.215 -4.533 1.00 0.00 H new ATOM 403 N ALA A 29 -4.515 5.503 -1.307 1.00 0.00 N ATOM 404 CA ALA A 29 -4.184 6.896 -1.583 1.00 0.00 C ATOM 405 C ALA A 29 -3.287 7.473 -0.494 1.00 0.00 C ATOM 406 O ALA A 29 -2.363 8.236 -0.777 1.00 0.00 O ATOM 407 CB ALA A 29 -5.454 7.723 -1.717 1.00 0.00 C ATOM 0 H ALA A 29 -5.515 5.312 -1.241 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.637 6.934 -2.525 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.192 8.761 -1.923 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.058 7.332 -2.536 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.023 7.670 -0.789 1.00 0.00 H new ATOM 413 N SER A 30 -3.565 7.105 0.753 1.00 0.00 N ATOM 414 CA SER A 30 -2.786 7.591 1.885 1.00 0.00 C ATOM 415 C SER A 30 -1.417 6.918 1.931 1.00 0.00 C ATOM 416 O SER A 30 -0.495 7.405 2.585 1.00 0.00 O ATOM 417 CB SER A 30 -3.536 7.336 3.194 1.00 0.00 C ATOM 418 OG SER A 30 -2.796 7.811 4.306 1.00 0.00 O ATOM 0 H SER A 30 -4.324 6.472 1.004 1.00 0.00 H new ATOM 0 HA SER A 30 -2.640 8.664 1.761 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.508 7.829 3.162 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.724 6.268 3.307 1.00 0.00 H new ATOM 0 HG SER A 30 -1.837 7.745 4.113 1.00 0.00 H new ATOM 424 N HIS A 31 -1.293 5.796 1.230 1.00 0.00 N ATOM 425 CA HIS A 31 -0.037 5.055 1.189 1.00 0.00 C ATOM 426 C HIS A 31 0.857 5.564 0.062 1.00 0.00 C ATOM 427 O HIS A 31 2.031 5.871 0.276 1.00 0.00 O ATOM 428 CB HIS A 31 -0.306 3.561 1.008 1.00 0.00 C ATOM 429 CG HIS A 31 0.888 2.790 0.536 1.00 0.00 C ATOM 430 ND1 HIS A 31 1.848 2.293 1.392 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.273 2.429 -0.710 1.00 0.00 C ATOM 432 CE1 HIS A 31 2.774 1.661 0.692 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.448 1.729 -0.586 1.00 0.00 N ATOM 0 H HIS A 31 -2.046 5.380 0.683 1.00 0.00 H new ATOM 0 HA HIS A 31 0.479 5.210 2.137 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.646 3.144 1.956 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.118 3.431 0.293 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.753 2.650 -1.630 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.648 1.172 1.096 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.982 1.327 -1.356 1.00 0.00 H new ATOM 441 N LEU A 32 0.295 5.649 -1.139 1.00 0.00 N ATOM 442 CA LEU A 32 1.042 6.119 -2.301 1.00 0.00 C ATOM 443 C LEU A 32 1.822 7.387 -1.970 1.00 0.00 C ATOM 444 O LEU A 32 2.802 7.717 -2.639 1.00 0.00 O ATOM 445 CB LEU A 32 0.091 6.382 -3.470 1.00 0.00 C ATOM 446 CG LEU A 32 -0.617 5.156 -4.048 1.00 0.00 C ATOM 447 CD1 LEU A 32 -1.870 5.570 -4.804 1.00 0.00 C ATOM 448 CD2 LEU A 32 0.322 4.376 -4.956 1.00 0.00 C ATOM 0 H LEU A 32 -0.675 5.399 -1.334 1.00 0.00 H new ATOM 0 HA LEU A 32 1.752 5.342 -2.585 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.667 7.094 -3.143 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.655 6.862 -4.270 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.913 4.509 -3.222 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.360 4.684 -5.208 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.551 6.084 -4.126 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.598 6.239 -5.621 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.199 3.507 -5.358 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.649 5.015 -5.776 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.190 4.046 -4.385 1.00 0.00 H new ATOM 460 N ARG A 33 1.382 8.093 -0.934 1.00 0.00 N ATOM 461 CA ARG A 33 2.039 9.325 -0.514 1.00 0.00 C ATOM 462 C ARG A 33 3.444 9.040 0.010 1.00 0.00 C ATOM 463 O ARG A 33 4.377 9.802 -0.243 1.00 0.00 O ATOM 464 CB ARG A 33 1.213 10.026 0.566 1.00 0.00 C ATOM 465 CG ARG A 33 -0.284 9.803 0.429 1.00 0.00 C ATOM 466 CD ARG A 33 -1.075 10.990 0.957 1.00 0.00 C ATOM 467 NE ARG A 33 -0.923 12.169 0.109 1.00 0.00 N ATOM 468 CZ ARG A 33 -1.723 13.228 0.172 1.00 0.00 C ATOM 469 NH1 ARG A 33 -2.726 13.254 1.040 1.00 0.00 N ATOM 470 NH2 ARG A 33 -1.521 14.263 -0.633 1.00 0.00 N ATOM 0 H ARG A 33 0.573 7.833 -0.370 1.00 0.00 H new ATOM 0 HA ARG A 33 2.119 9.979 -1.382 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.536 9.673 1.545 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.417 11.096 0.530 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.534 9.635 -0.619 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.570 8.903 0.973 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.130 10.723 1.021 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.744 11.226 1.968 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.161 12.180 -0.569 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.884 12.460 1.661 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.339 14.068 1.087 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.751 14.246 -1.301 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.136 15.075 -0.583 1.00 0.00 H new ATOM 484 N ILE A 34 3.585 7.939 0.740 1.00 0.00 N ATOM 485 CA ILE A 34 4.875 7.554 1.298 1.00 0.00 C ATOM 486 C ILE A 34 5.950 7.507 0.218 1.00 0.00 C ATOM 487 O ILE A 34 7.138 7.666 0.501 1.00 0.00 O ATOM 488 CB ILE A 34 4.801 6.180 1.992 1.00 0.00 C ATOM 489 CG1 ILE A 34 4.695 5.064 0.951 1.00 0.00 C ATOM 490 CG2 ILE A 34 3.619 6.134 2.949 1.00 0.00 C ATOM 491 CD1 ILE A 34 6.037 4.528 0.502 1.00 0.00 C ATOM 0 H ILE A 34 2.822 7.298 0.959 1.00 0.00 H new ATOM 0 HA ILE A 34 5.138 8.312 2.036 1.00 0.00 H new ATOM 0 HB ILE A 34 5.715 6.029 2.567 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.106 4.246 1.366 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.153 5.438 0.082 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.580 5.158 3.432 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.734 6.909 3.707 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.696 6.302 2.395 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.886 3.740 -0.236 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.621 5.334 0.057 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.573 4.123 1.361 1.00 0.00 H new ATOM 503 N HIS A 35 5.525 7.290 -1.023 1.00 0.00 N ATOM 504 CA HIS A 35 6.452 7.225 -2.148 1.00 0.00 C ATOM 505 C HIS A 35 6.926 8.621 -2.542 1.00 0.00 C ATOM 506 O HIS A 35 8.080 8.810 -2.927 1.00 0.00 O ATOM 507 CB HIS A 35 5.787 6.543 -3.344 1.00 0.00 C ATOM 508 CG HIS A 35 5.614 5.065 -3.171 1.00 0.00 C ATOM 509 ND1 HIS A 35 4.591 4.350 -2.647 1.00 0.00 N flip ATOM 510 CD2 HIS A 35 6.565 4.145 -3.557 1.00 0.00 C flip ATOM 511 CE1 HIS A 35 4.939 3.024 -2.727 1.00 0.00 C flip ATOM 512 NE2 HIS A 35 6.135 2.927 -3.280 1.00 0.00 N flip ATOM 0 H HIS A 35 4.546 7.156 -1.275 1.00 0.00 H new ATOM 0 HA HIS A 35 7.318 6.639 -1.841 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.811 6.997 -3.514 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.385 6.729 -4.236 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.514 4.383 -4.015 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.333 2.195 -2.392 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.640 2.060 -3.462 1.00 0.00 H new