USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 205 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 92:sc= -1.28 USER MOD Set 1.2: A 18 CYS SG : rot -42:sc= -0.845 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 158:sc= -0.831 (180deg=-1.7!) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -4.18! K(o=-8.6!,f=-11) USER MOD Set 1.5: A 32 GLN :FLIP amide:sc= -0.0308 F(o=-10,f=-8.6) USER MOD Set 1.6: A 35 HIS : no HD1:sc= -1.48 K(o=-8.6,f=-14) USER MOD Set 2.1: A 14 LYS NZ :NH3+ -147:sc= -0.527 (180deg=-0.226) USER MOD Set 2.2: A 16 ASN : amide:sc= -0.84 K(o=-1.4,f=-4.1!) USER MOD Single : A 19 LYS NZ :NH3+ -166:sc= -0.0142 (180deg=-0.167) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -45:sc= 0.754 USER MOD Single : A 24 GLN : amide:sc= -0.412 X(o=-0.41,f=-0.46) USER MOD Single : A 25 SER OG : rot 180:sc=-0.000944 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -170:sc= -0.813 USER MOD Single : A 29 THR OG1 : rot 80:sc= 0.464 USER MOD Single : A 36 THR OG1 : rot -32:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 127 N LEU A 12 -2.547 -8.531 -5.743 1.00 0.00 N ATOM 128 CA LEU A 12 -2.997 -7.885 -6.971 1.00 0.00 C ATOM 129 C LEU A 12 -1.988 -6.840 -7.437 1.00 0.00 C ATOM 130 O LEU A 12 -1.813 -6.622 -8.636 1.00 0.00 O ATOM 131 CB LEU A 12 -4.363 -7.232 -6.756 1.00 0.00 C ATOM 132 CG LEU A 12 -4.722 -6.887 -5.310 1.00 0.00 C ATOM 133 CD1 LEU A 12 -4.866 -8.153 -4.479 1.00 0.00 C ATOM 134 CD2 LEU A 12 -3.672 -5.966 -4.705 1.00 0.00 C ATOM 0 HA LEU A 12 -3.084 -8.649 -7.744 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.403 -6.317 -7.347 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.129 -7.900 -7.150 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.679 -6.365 -5.308 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.122 -7.888 -3.453 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.655 -8.777 -4.900 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.925 -8.703 -4.488 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.944 -5.731 -3.676 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.701 -6.462 -4.720 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.618 -5.045 -5.285 1.00 0.00 H new ATOM 146 N PHE A 13 -1.326 -6.197 -6.481 1.00 0.00 N ATOM 147 CA PHE A 13 -0.333 -5.175 -6.794 1.00 0.00 C ATOM 148 C PHE A 13 0.965 -5.427 -6.033 1.00 0.00 C ATOM 149 O PHE A 13 0.950 -5.893 -4.893 1.00 0.00 O ATOM 150 CB PHE A 13 -0.876 -3.786 -6.453 1.00 0.00 C ATOM 151 CG PHE A 13 -2.332 -3.613 -6.781 1.00 0.00 C ATOM 152 CD1 PHE A 13 -2.832 -4.022 -8.008 1.00 0.00 C ATOM 153 CD2 PHE A 13 -3.200 -3.044 -5.864 1.00 0.00 C ATOM 154 CE1 PHE A 13 -4.170 -3.864 -8.313 1.00 0.00 C ATOM 155 CE2 PHE A 13 -4.540 -2.884 -6.164 1.00 0.00 C ATOM 156 CZ PHE A 13 -5.026 -3.295 -7.389 1.00 0.00 C ATOM 0 H PHE A 13 -1.459 -6.365 -5.484 1.00 0.00 H new ATOM 0 HA PHE A 13 -0.122 -5.223 -7.862 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.727 -3.597 -5.390 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.299 -3.036 -6.994 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.168 -4.469 -8.733 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.826 -2.722 -4.904 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.547 -4.185 -9.273 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.206 -2.438 -5.440 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.073 -3.172 -7.625 1.00 0.00 H new ATOM 166 N LYS A 14 2.088 -5.116 -6.672 1.00 0.00 N ATOM 167 CA LYS A 14 3.396 -5.307 -6.057 1.00 0.00 C ATOM 168 C LYS A 14 4.212 -4.018 -6.102 1.00 0.00 C ATOM 169 O LYS A 14 4.333 -3.384 -7.151 1.00 0.00 O ATOM 170 CB LYS A 14 4.157 -6.429 -6.767 1.00 0.00 C ATOM 171 CG LYS A 14 5.207 -7.097 -5.896 1.00 0.00 C ATOM 172 CD LYS A 14 6.365 -7.627 -6.726 1.00 0.00 C ATOM 173 CE LYS A 14 7.489 -6.608 -6.829 1.00 0.00 C ATOM 174 NZ LYS A 14 7.346 -5.742 -8.032 1.00 0.00 N ATOM 0 H LYS A 14 2.118 -4.730 -7.616 1.00 0.00 H new ATOM 0 HA LYS A 14 3.242 -5.583 -5.014 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.445 -7.182 -7.106 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.639 -6.023 -7.656 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.581 -6.383 -5.163 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.752 -7.916 -5.340 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.745 -8.545 -6.278 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.011 -7.882 -7.725 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.499 -5.987 -5.934 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.447 -7.127 -6.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.288 -5.486 -8.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.824 -6.256 -8.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.826 -4.878 -7.778 1.00 0.00 H new ATOM 188 N CYS A 15 4.770 -3.637 -4.958 1.00 0.00 N ATOM 189 CA CYS A 15 5.575 -2.425 -4.866 1.00 0.00 C ATOM 190 C CYS A 15 7.037 -2.717 -5.191 1.00 0.00 C ATOM 191 O CYS A 15 7.713 -3.438 -4.459 1.00 0.00 O ATOM 192 CB CYS A 15 5.463 -1.818 -3.466 1.00 0.00 C ATOM 193 SG CYS A 15 6.543 -0.377 -3.192 1.00 0.00 S ATOM 0 H CYS A 15 4.679 -4.150 -4.081 1.00 0.00 H new ATOM 0 HA CYS A 15 5.195 -1.710 -5.596 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.429 -1.522 -3.292 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.704 -2.584 -2.729 1.00 0.00 H new ATOM 0 HG CYS A 15 5.894 0.712 -3.478 1.00 0.00 H new ATOM 198 N ASN A 16 7.518 -2.151 -6.293 1.00 0.00 N ATOM 199 CA ASN A 16 8.899 -2.351 -6.715 1.00 0.00 C ATOM 200 C ASN A 16 9.839 -1.416 -5.960 1.00 0.00 C ATOM 201 O ASN A 16 10.751 -0.832 -6.544 1.00 0.00 O ATOM 202 CB ASN A 16 9.033 -2.119 -8.221 1.00 0.00 C ATOM 203 CG ASN A 16 7.915 -2.774 -9.008 1.00 0.00 C ATOM 204 OD1 ASN A 16 6.738 -2.479 -8.799 1.00 0.00 O ATOM 205 ND2 ASN A 16 8.278 -3.669 -9.920 1.00 0.00 N ATOM 0 H ASN A 16 6.971 -1.550 -6.910 1.00 0.00 H new ATOM 0 HA ASN A 16 9.177 -3.380 -6.487 1.00 0.00 H new ATOM 0 HB2 ASN A 16 9.036 -1.048 -8.422 1.00 0.00 H new ATOM 0 HB3 ASN A 16 9.991 -2.510 -8.562 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.569 -4.142 -10.480 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.265 -3.883 -10.060 1.00 0.00 H new ATOM 212 N GLU A 17 9.611 -1.281 -4.657 1.00 0.00 N ATOM 213 CA GLU A 17 10.437 -0.417 -3.822 1.00 0.00 C ATOM 214 C GLU A 17 10.818 -1.119 -2.522 1.00 0.00 C ATOM 215 O GLU A 17 11.989 -1.158 -2.144 1.00 0.00 O ATOM 216 CB GLU A 17 9.700 0.887 -3.513 1.00 0.00 C ATOM 217 CG GLU A 17 9.034 1.512 -4.727 1.00 0.00 C ATOM 218 CD GLU A 17 8.971 3.025 -4.644 1.00 0.00 C ATOM 219 OE1 GLU A 17 10.042 3.660 -4.545 1.00 0.00 O ATOM 220 OE2 GLU A 17 7.850 3.575 -4.678 1.00 0.00 O ATOM 0 H GLU A 17 8.861 -1.759 -4.157 1.00 0.00 H new ATOM 0 HA GLU A 17 11.350 -0.188 -4.372 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.943 0.695 -2.752 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.405 1.601 -3.088 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.580 1.224 -5.625 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.024 1.115 -4.827 1.00 0.00 H new ATOM 227 N CYS A 18 9.820 -1.673 -1.841 1.00 0.00 N ATOM 228 CA CYS A 18 10.048 -2.373 -0.583 1.00 0.00 C ATOM 229 C CYS A 18 9.430 -3.768 -0.617 1.00 0.00 C ATOM 230 O CYS A 18 9.335 -4.442 0.409 1.00 0.00 O ATOM 231 CB CYS A 18 9.463 -1.573 0.583 1.00 0.00 C ATOM 232 SG CYS A 18 7.661 -1.325 0.486 1.00 0.00 S ATOM 0 H CYS A 18 8.845 -1.650 -2.140 1.00 0.00 H new ATOM 0 HA CYS A 18 11.124 -2.474 -0.442 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.699 -2.086 1.516 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.951 -0.599 0.622 1.00 0.00 H new ATOM 0 HG CYS A 18 7.328 -1.035 -0.737 1.00 0.00 H new ATOM 237 N LYS A 19 9.012 -4.195 -1.804 1.00 0.00 N ATOM 238 CA LYS A 19 8.404 -5.509 -1.974 1.00 0.00 C ATOM 239 C LYS A 19 7.234 -5.696 -1.014 1.00 0.00 C ATOM 240 O LYS A 19 7.110 -6.735 -0.365 1.00 0.00 O ATOM 241 CB LYS A 19 9.445 -6.608 -1.746 1.00 0.00 C ATOM 242 CG LYS A 19 10.751 -6.371 -2.484 1.00 0.00 C ATOM 243 CD LYS A 19 10.538 -6.307 -3.987 1.00 0.00 C ATOM 244 CE LYS A 19 10.196 -7.674 -4.560 1.00 0.00 C ATOM 245 NZ LYS A 19 11.355 -8.606 -4.503 1.00 0.00 N ATOM 0 H LYS A 19 9.083 -3.649 -2.663 1.00 0.00 H new ATOM 0 HA LYS A 19 8.028 -5.578 -2.995 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.650 -6.687 -0.678 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.027 -7.564 -2.062 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.201 -5.440 -2.139 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.453 -7.171 -2.249 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.735 -5.606 -4.212 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.439 -5.925 -4.467 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.360 -8.101 -4.006 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.870 -7.563 -5.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.166 -9.432 -5.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.209 -8.119 -4.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.501 -8.919 -3.522 1.00 0.00 H new ATOM 259 N LYS A 20 6.376 -4.685 -0.931 1.00 0.00 N ATOM 260 CA LYS A 20 5.212 -4.738 -0.053 1.00 0.00 C ATOM 261 C LYS A 20 3.928 -4.890 -0.861 1.00 0.00 C ATOM 262 O LYS A 20 3.896 -4.601 -2.058 1.00 0.00 O ATOM 263 CB LYS A 20 5.140 -3.475 0.808 1.00 0.00 C ATOM 264 CG LYS A 20 4.021 -3.504 1.835 1.00 0.00 C ATOM 265 CD LYS A 20 4.347 -2.635 3.038 1.00 0.00 C ATOM 266 CE LYS A 20 5.140 -3.404 4.083 1.00 0.00 C ATOM 267 NZ LYS A 20 6.567 -3.568 3.687 1.00 0.00 N ATOM 0 H LYS A 20 6.464 -3.818 -1.461 1.00 0.00 H new ATOM 0 HA LYS A 20 5.316 -5.607 0.596 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.091 -3.341 1.323 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.004 -2.610 0.159 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.095 -3.159 1.376 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.852 -4.530 2.161 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.918 -1.764 2.715 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.423 -2.264 3.481 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.086 -2.881 5.038 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.689 -4.385 4.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.144 -3.746 4.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.656 -4.371 3.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.899 -2.701 3.218 1.00 0.00 H new ATOM 281 N THR A 21 2.868 -5.345 -0.200 1.00 0.00 N ATOM 282 CA THR A 21 1.581 -5.534 -0.856 1.00 0.00 C ATOM 283 C THR A 21 0.445 -4.958 -0.017 1.00 0.00 C ATOM 284 O THR A 21 0.511 -4.949 1.212 1.00 0.00 O ATOM 285 CB THR A 21 1.301 -7.025 -1.123 1.00 0.00 C ATOM 286 OG1 THR A 21 1.677 -7.806 0.016 1.00 0.00 O ATOM 287 CG2 THR A 21 2.062 -7.507 -2.349 1.00 0.00 C ATOM 0 H THR A 21 2.876 -5.590 0.790 1.00 0.00 H new ATOM 0 HA THR A 21 1.631 -5.004 -1.807 1.00 0.00 H new ATOM 0 HB THR A 21 0.233 -7.144 -1.307 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.494 -8.752 -0.161 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.849 -8.563 -2.518 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.751 -6.930 -3.220 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.132 -7.374 -2.189 1.00 0.00 H new ATOM 295 N PHE A 22 -0.596 -4.478 -0.689 1.00 0.00 N ATOM 296 CA PHE A 22 -1.746 -3.900 -0.005 1.00 0.00 C ATOM 297 C PHE A 22 -3.051 -4.408 -0.610 1.00 0.00 C ATOM 298 O PHE A 22 -3.186 -4.509 -1.830 1.00 0.00 O ATOM 299 CB PHE A 22 -1.696 -2.372 -0.080 1.00 0.00 C ATOM 300 CG PHE A 22 -0.534 -1.773 0.658 1.00 0.00 C ATOM 301 CD1 PHE A 22 0.730 -1.754 0.090 1.00 0.00 C ATOM 302 CD2 PHE A 22 -0.704 -1.229 1.921 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.802 -1.204 0.767 1.00 0.00 C ATOM 304 CE2 PHE A 22 0.364 -0.677 2.603 1.00 0.00 C ATOM 305 CZ PHE A 22 1.618 -0.665 2.025 1.00 0.00 C ATOM 0 H PHE A 22 -0.667 -4.478 -1.707 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.707 -4.207 1.040 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.647 -2.069 -1.126 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.622 -1.966 0.326 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.879 -2.174 -0.894 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.683 -1.236 2.378 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.782 -1.196 0.313 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.218 -0.256 3.587 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.454 -0.235 2.556 1.00 0.00 H new ATOM 315 N THR A 23 -4.012 -4.727 0.251 1.00 0.00 N ATOM 316 CA THR A 23 -5.306 -5.227 -0.197 1.00 0.00 C ATOM 317 C THR A 23 -6.238 -4.080 -0.570 1.00 0.00 C ATOM 318 O THR A 23 -7.459 -4.211 -0.492 1.00 0.00 O ATOM 319 CB THR A 23 -5.980 -6.090 0.886 1.00 0.00 C ATOM 320 OG1 THR A 23 -7.147 -6.725 0.350 1.00 0.00 O ATOM 321 CG2 THR A 23 -6.365 -5.244 2.090 1.00 0.00 C ATOM 0 H THR A 23 -3.919 -4.648 1.264 1.00 0.00 H new ATOM 0 HA THR A 23 -5.120 -5.842 -1.077 1.00 0.00 H new ATOM 0 HB THR A 23 -5.269 -6.850 1.209 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.665 -6.074 -0.168 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.839 -5.875 2.842 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.471 -4.785 2.513 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.061 -4.464 1.779 1.00 0.00 H new ATOM 329 N GLN A 24 -5.654 -2.957 -0.977 1.00 0.00 N ATOM 330 CA GLN A 24 -6.435 -1.787 -1.363 1.00 0.00 C ATOM 331 C GLN A 24 -5.628 -0.873 -2.279 1.00 0.00 C ATOM 332 O GLN A 24 -4.623 -0.294 -1.867 1.00 0.00 O ATOM 333 CB GLN A 24 -6.885 -1.016 -0.121 1.00 0.00 C ATOM 334 CG GLN A 24 -8.151 -1.569 0.513 1.00 0.00 C ATOM 335 CD GLN A 24 -9.287 -1.712 -0.481 1.00 0.00 C ATOM 336 OE1 GLN A 24 -9.511 -0.835 -1.315 1.00 0.00 O ATOM 337 NE2 GLN A 24 -10.011 -2.822 -0.397 1.00 0.00 N ATOM 0 H GLN A 24 -4.644 -2.833 -1.048 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.315 -2.131 -1.907 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.083 -1.032 0.617 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.050 0.027 -0.391 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.936 -2.542 0.956 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.464 -0.912 1.324 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.790 -3.523 0.310 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.788 -2.974 -1.040 1.00 0.00 H new ATOM 346 N SER A 25 -6.076 -0.748 -3.525 1.00 0.00 N ATOM 347 CA SER A 25 -5.393 0.093 -4.501 1.00 0.00 C ATOM 348 C SER A 25 -4.973 1.420 -3.876 1.00 0.00 C ATOM 349 O SER A 25 -3.875 1.917 -4.128 1.00 0.00 O ATOM 350 CB SER A 25 -6.299 0.348 -5.707 1.00 0.00 C ATOM 351 OG SER A 25 -7.480 1.030 -5.323 1.00 0.00 O ATOM 0 H SER A 25 -6.908 -1.218 -3.882 1.00 0.00 H new ATOM 0 HA SER A 25 -4.497 -0.432 -4.833 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.762 0.936 -6.451 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.560 -0.600 -6.177 1.00 0.00 H new ATOM 0 HG SER A 25 -8.041 1.182 -6.112 1.00 0.00 H new ATOM 357 N SER A 26 -5.855 1.988 -3.060 1.00 0.00 N ATOM 358 CA SER A 26 -5.579 3.259 -2.401 1.00 0.00 C ATOM 359 C SER A 26 -4.535 3.085 -1.302 1.00 0.00 C ATOM 360 O SER A 26 -3.716 3.973 -1.063 1.00 0.00 O ATOM 361 CB SER A 26 -6.865 3.842 -1.812 1.00 0.00 C ATOM 362 OG SER A 26 -7.664 4.436 -2.821 1.00 0.00 O ATOM 0 H SER A 26 -6.767 1.588 -2.839 1.00 0.00 H new ATOM 0 HA SER A 26 -5.184 3.949 -3.147 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.430 3.055 -1.313 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.617 4.586 -1.055 1.00 0.00 H new ATOM 0 HG SER A 26 -8.481 4.800 -2.420 1.00 0.00 H new ATOM 368 N SER A 27 -4.572 1.936 -0.636 1.00 0.00 N ATOM 369 CA SER A 27 -3.632 1.646 0.441 1.00 0.00 C ATOM 370 C SER A 27 -2.200 1.612 -0.082 1.00 0.00 C ATOM 371 O SER A 27 -1.286 2.158 0.539 1.00 0.00 O ATOM 372 CB SER A 27 -3.978 0.310 1.101 1.00 0.00 C ATOM 373 OG SER A 27 -5.092 0.441 1.967 1.00 0.00 O ATOM 0 H SER A 27 -5.243 1.190 -0.823 1.00 0.00 H new ATOM 0 HA SER A 27 -3.710 2.441 1.183 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.196 -0.433 0.333 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.118 -0.055 1.663 1.00 0.00 H new ATOM 0 HG SER A 27 -5.196 -0.379 2.493 1.00 0.00 H new ATOM 379 N LEU A 28 -2.010 0.968 -1.228 1.00 0.00 N ATOM 380 CA LEU A 28 -0.689 0.863 -1.837 1.00 0.00 C ATOM 381 C LEU A 28 -0.197 2.226 -2.312 1.00 0.00 C ATOM 382 O LEU A 28 0.883 2.678 -1.928 1.00 0.00 O ATOM 383 CB LEU A 28 -0.723 -0.117 -3.012 1.00 0.00 C ATOM 384 CG LEU A 28 0.414 0.011 -4.026 1.00 0.00 C ATOM 385 CD1 LEU A 28 1.763 -0.081 -3.330 1.00 0.00 C ATOM 386 CD2 LEU A 28 0.293 -1.059 -5.101 1.00 0.00 C ATOM 0 H LEU A 28 -2.754 0.510 -1.754 1.00 0.00 H new ATOM 0 HA LEU A 28 0.003 0.491 -1.081 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.715 -1.131 -2.613 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.669 0.011 -3.539 1.00 0.00 H new ATOM 0 HG LEU A 28 0.340 0.988 -4.504 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.560 0.012 -4.068 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.850 0.722 -2.598 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.847 -1.043 -2.825 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.111 -0.953 -5.814 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.340 -2.045 -4.640 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.659 -0.947 -5.621 1.00 0.00 H new ATOM 398 N THR A 29 -0.998 2.880 -3.147 1.00 0.00 N ATOM 399 CA THR A 29 -0.645 4.193 -3.674 1.00 0.00 C ATOM 400 C THR A 29 -0.157 5.117 -2.564 1.00 0.00 C ATOM 401 O THR A 29 1.000 5.537 -2.556 1.00 0.00 O ATOM 402 CB THR A 29 -1.841 4.852 -4.386 1.00 0.00 C ATOM 403 OG1 THR A 29 -2.262 4.041 -5.488 1.00 0.00 O ATOM 404 CG2 THR A 29 -1.475 6.242 -4.884 1.00 0.00 C ATOM 0 H THR A 29 -1.896 2.522 -3.473 1.00 0.00 H new ATOM 0 HA THR A 29 0.158 4.039 -4.395 1.00 0.00 H new ATOM 0 HB THR A 29 -2.657 4.943 -3.669 1.00 0.00 H new ATOM 0 HG1 THR A 29 -2.807 3.297 -5.157 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.335 6.688 -5.383 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.182 6.866 -4.039 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.645 6.170 -5.587 1.00 0.00 H new ATOM 412 N VAL A 30 -1.046 5.430 -1.627 1.00 0.00 N ATOM 413 CA VAL A 30 -0.705 6.304 -0.511 1.00 0.00 C ATOM 414 C VAL A 30 0.600 5.870 0.148 1.00 0.00 C ATOM 415 O VAL A 30 1.365 6.700 0.640 1.00 0.00 O ATOM 416 CB VAL A 30 -1.822 6.321 0.550 1.00 0.00 C ATOM 417 CG1 VAL A 30 -2.081 4.917 1.075 1.00 0.00 C ATOM 418 CG2 VAL A 30 -1.462 7.266 1.687 1.00 0.00 C ATOM 0 H VAL A 30 -2.008 5.091 -1.619 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.586 7.308 -0.919 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.738 6.683 0.083 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.873 4.949 1.823 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.386 4.271 0.252 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.170 4.524 1.527 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.262 7.266 2.427 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.534 6.936 2.155 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.331 8.274 1.294 1.00 0.00 H new ATOM 428 N HIS A 31 0.848 4.564 0.153 1.00 0.00 N ATOM 429 CA HIS A 31 2.062 4.020 0.750 1.00 0.00 C ATOM 430 C HIS A 31 3.289 4.392 -0.077 1.00 0.00 C ATOM 431 O HIS A 31 4.394 4.509 0.453 1.00 0.00 O ATOM 432 CB HIS A 31 1.958 2.499 0.872 1.00 0.00 C ATOM 433 CG HIS A 31 3.266 1.792 0.692 1.00 0.00 C ATOM 434 ND1 HIS A 31 4.336 1.961 1.544 1.00 0.00 N ATOM 435 CD2 HIS A 31 3.672 0.909 -0.249 1.00 0.00 C ATOM 436 CE1 HIS A 31 5.345 1.214 1.134 1.00 0.00 C ATOM 437 NE2 HIS A 31 4.968 0.565 0.048 1.00 0.00 N ATOM 0 H HIS A 31 0.225 3.864 -0.249 1.00 0.00 H new ATOM 0 HA HIS A 31 2.172 4.451 1.745 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.551 2.248 1.852 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.250 2.131 0.129 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.086 0.543 -1.079 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.314 1.146 1.607 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.545 -0.086 -0.484 1.00 0.00 H new ATOM 445 N GLN A 32 3.086 4.576 -1.378 1.00 0.00 N ATOM 446 CA GLN A 32 4.177 4.934 -2.277 1.00 0.00 C ATOM 447 C GLN A 32 4.791 6.273 -1.882 1.00 0.00 C ATOM 448 O GLN A 32 5.998 6.476 -2.012 1.00 0.00 O ATOM 449 CB GLN A 32 3.676 4.995 -3.721 1.00 0.00 C ATOM 450 CG GLN A 32 2.902 3.759 -4.150 1.00 0.00 C ATOM 451 CD GLN A 32 3.785 2.719 -4.812 1.00 0.00 C ATOM 452 OE1 GLN A 32 4.195 1.715 -4.046 1.00 0.00 O flip ATOM 453 NE2 GLN A 32 4.094 2.817 -6.000 1.00 0.00 N flip ATOM 0 H GLN A 32 2.177 4.483 -1.832 1.00 0.00 H new ATOM 0 HA GLN A 32 4.946 4.166 -2.199 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.039 5.871 -3.839 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.528 5.129 -4.387 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.418 3.318 -3.279 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.111 4.052 -4.841 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.756 3.606 -6.551 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.688 2.109 -6.433 1.00 0.00 H new ATOM 462 N ARG A 33 3.952 7.184 -1.401 1.00 0.00 N ATOM 463 CA ARG A 33 4.413 8.505 -0.989 1.00 0.00 C ATOM 464 C ARG A 33 5.565 8.393 0.005 1.00 0.00 C ATOM 465 O ARG A 33 6.467 9.231 0.021 1.00 0.00 O ATOM 466 CB ARG A 33 3.263 9.298 -0.365 1.00 0.00 C ATOM 467 CG ARG A 33 2.078 9.488 -1.297 1.00 0.00 C ATOM 468 CD ARG A 33 0.824 9.882 -0.532 1.00 0.00 C ATOM 469 NE ARG A 33 -0.373 9.804 -1.365 1.00 0.00 N ATOM 470 CZ ARG A 33 -1.473 10.513 -1.139 1.00 0.00 C ATOM 471 NH1 ARG A 33 -1.528 11.349 -0.112 1.00 0.00 N ATOM 472 NH2 ARG A 33 -2.522 10.386 -1.942 1.00 0.00 N ATOM 0 H ARG A 33 2.950 7.032 -1.287 1.00 0.00 H new ATOM 0 HA ARG A 33 4.770 9.030 -1.875 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.927 8.786 0.536 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.633 10.276 -0.057 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.313 10.257 -2.033 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.895 8.565 -1.847 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.707 9.229 0.333 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.935 10.897 -0.152 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.364 9.170 -2.164 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.724 11.449 0.508 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.374 11.892 0.059 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.484 9.744 -2.733 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.367 10.931 -1.768 1.00 0.00 H new ATOM 486 N ILE A 34 5.528 7.353 0.832 1.00 0.00 N ATOM 487 CA ILE A 34 6.569 7.132 1.828 1.00 0.00 C ATOM 488 C ILE A 34 7.943 7.027 1.173 1.00 0.00 C ATOM 489 O ILE A 34 8.934 7.530 1.702 1.00 0.00 O ATOM 490 CB ILE A 34 6.304 5.854 2.645 1.00 0.00 C ATOM 491 CG1 ILE A 34 5.213 6.107 3.688 1.00 0.00 C ATOM 492 CG2 ILE A 34 7.584 5.379 3.315 1.00 0.00 C ATOM 493 CD1 ILE A 34 3.834 6.281 3.090 1.00 0.00 C ATOM 0 H ILE A 34 4.788 6.651 0.832 1.00 0.00 H new ATOM 0 HA ILE A 34 6.553 7.992 2.498 1.00 0.00 H new ATOM 0 HB ILE A 34 5.960 5.072 1.968 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.193 5.274 4.391 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.468 7.000 4.259 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.380 4.475 3.889 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.335 5.165 2.554 1.00 0.00 H new ATOM 0 HG23 ILE A 34 7.955 6.156 3.983 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.111 6.457 3.887 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.837 7.132 2.409 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.558 5.380 2.543 1.00 0.00 H new ATOM 505 N HIS A 35 7.993 6.372 0.018 1.00 0.00 N ATOM 506 CA HIS A 35 9.245 6.203 -0.712 1.00 0.00 C ATOM 507 C HIS A 35 9.714 7.530 -1.301 1.00 0.00 C ATOM 508 O HIS A 35 10.913 7.803 -1.368 1.00 0.00 O ATOM 509 CB HIS A 35 9.075 5.169 -1.825 1.00 0.00 C ATOM 510 CG HIS A 35 8.493 3.872 -1.354 1.00 0.00 C ATOM 511 ND1 HIS A 35 8.954 3.199 -0.243 1.00 0.00 N ATOM 512 CD2 HIS A 35 7.479 3.125 -1.851 1.00 0.00 C ATOM 513 CE1 HIS A 35 8.251 2.093 -0.077 1.00 0.00 C ATOM 514 NE2 HIS A 35 7.349 2.025 -1.039 1.00 0.00 N ATOM 0 H HIS A 35 7.182 5.949 -0.433 1.00 0.00 H new ATOM 0 HA HIS A 35 10.001 5.850 -0.011 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.433 5.585 -2.601 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.045 4.977 -2.283 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.884 3.352 -2.723 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.390 1.368 0.711 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.666 1.277 -1.160 1.00 0.00 H new ATOM 522 N THR A 36 8.760 8.353 -1.727 1.00 0.00 N ATOM 523 CA THR A 36 9.076 9.650 -2.312 1.00 0.00 C ATOM 524 C THR A 36 9.548 10.633 -1.247 1.00 0.00 C ATOM 525 O THR A 36 10.435 11.450 -1.492 1.00 0.00 O ATOM 526 CB THR A 36 7.858 10.248 -3.042 1.00 0.00 C ATOM 527 OG1 THR A 36 6.915 10.751 -2.089 1.00 0.00 O ATOM 528 CG2 THR A 36 7.189 9.203 -3.923 1.00 0.00 C ATOM 0 H THR A 36 7.763 8.144 -1.678 1.00 0.00 H new ATOM 0 HA THR A 36 9.878 9.485 -3.032 1.00 0.00 H new ATOM 0 HB THR A 36 8.205 11.065 -3.675 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.952 10.207 -1.274 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.332 9.648 -4.428 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.901 8.843 -4.665 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.854 8.368 -3.307 1.00 0.00 H new