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 53:sc= 0.33 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= -0.72 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -136:sc= -1.88 (180deg=-1.78!) USER MOD Set 1.4: A 31 HIS :FLIP no HD1:sc= -4.83 F(o=-18!,f=-14) USER MOD Set 1.5: A 32 GLN : amide:sc= -3.73! C(o=-14!,f=-15!) USER MOD Set 1.6: A 35 HIS : no HE2:sc= -2.73 K(o=-14,f=-17!) USER MOD Single : A 14 LYS NZ :NH3+ -162:sc= -0.0627 (180deg=-0.615) USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 127:sc= 0.117 USER MOD Single : A 23 THR OG1 : rot -38:sc= 0.863 USER MOD Single : A 24 GLN : amide:sc= -0.0665 X(o=-0.066,f=0) USER MOD Single : A 25 SER OG : rot -21:sc= 1.21 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -175:sc= -0.733 USER MOD Single : A 29 THR OG1 : rot 72:sc= 0.00423 USER MOD Single : A 36 THR OG1 : rot -64:sc= 0.83 USER MOD ----------------------------------------------------------------- ATOM 127 N LEU A 12 -2.522 -8.708 -5.519 1.00 0.00 N ATOM 128 CA LEU A 12 -3.141 -7.702 -6.375 1.00 0.00 C ATOM 129 C LEU A 12 -2.206 -6.514 -6.582 1.00 0.00 C ATOM 130 O LEU A 12 -2.282 -5.821 -7.597 1.00 0.00 O ATOM 131 CB LEU A 12 -4.460 -7.226 -5.764 1.00 0.00 C ATOM 132 CG LEU A 12 -4.592 -7.380 -4.248 1.00 0.00 C ATOM 133 CD1 LEU A 12 -4.562 -8.850 -3.857 1.00 0.00 C ATOM 134 CD2 LEU A 12 -3.487 -6.614 -3.536 1.00 0.00 C ATOM 0 HA LEU A 12 -3.340 -8.158 -7.345 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.595 -6.174 -6.015 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.275 -7.774 -6.237 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.551 -6.963 -3.941 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.657 -8.941 -2.775 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.389 -9.372 -4.339 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.618 -9.292 -4.177 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.597 -6.735 -2.458 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.517 -7.001 -3.848 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.555 -5.556 -3.791 1.00 0.00 H new ATOM 146 N PHE A 13 -1.323 -6.287 -5.616 1.00 0.00 N ATOM 147 CA PHE A 13 -0.372 -5.184 -5.693 1.00 0.00 C ATOM 148 C PHE A 13 1.029 -5.646 -5.304 1.00 0.00 C ATOM 149 O PHE A 13 1.202 -6.418 -4.360 1.00 0.00 O ATOM 150 CB PHE A 13 -0.814 -4.037 -4.782 1.00 0.00 C ATOM 151 CG PHE A 13 -2.286 -3.748 -4.853 1.00 0.00 C ATOM 152 CD1 PHE A 13 -2.918 -3.595 -6.077 1.00 0.00 C ATOM 153 CD2 PHE A 13 -3.039 -3.631 -3.696 1.00 0.00 C ATOM 154 CE1 PHE A 13 -4.272 -3.329 -6.145 1.00 0.00 C ATOM 155 CE2 PHE A 13 -4.394 -3.366 -3.757 1.00 0.00 C ATOM 156 CZ PHE A 13 -5.012 -3.215 -4.984 1.00 0.00 C ATOM 0 H PHE A 13 -1.246 -6.852 -4.770 1.00 0.00 H new ATOM 0 HA PHE A 13 -0.346 -4.831 -6.724 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.549 -4.278 -3.753 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.262 -3.137 -5.051 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.345 -3.685 -6.988 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.561 -3.748 -2.735 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.752 -3.210 -7.105 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.969 -3.277 -2.847 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.071 -3.008 -5.035 1.00 0.00 H new ATOM 166 N LYS A 14 2.028 -5.169 -6.038 1.00 0.00 N ATOM 167 CA LYS A 14 3.415 -5.531 -5.772 1.00 0.00 C ATOM 168 C LYS A 14 4.316 -4.301 -5.812 1.00 0.00 C ATOM 169 O LYS A 14 4.669 -3.812 -6.886 1.00 0.00 O ATOM 170 CB LYS A 14 3.899 -6.565 -6.792 1.00 0.00 C ATOM 171 CG LYS A 14 4.947 -7.517 -6.243 1.00 0.00 C ATOM 172 CD LYS A 14 6.294 -6.832 -6.084 1.00 0.00 C ATOM 173 CE LYS A 14 7.288 -7.719 -5.350 1.00 0.00 C ATOM 174 NZ LYS A 14 6.845 -8.016 -3.959 1.00 0.00 N ATOM 0 H LYS A 14 1.903 -4.530 -6.823 1.00 0.00 H new ATOM 0 HA LYS A 14 3.466 -5.964 -4.773 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.045 -7.143 -7.144 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.310 -6.045 -7.657 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.619 -7.904 -5.278 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.049 -8.372 -6.911 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.691 -6.575 -7.066 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.166 -5.898 -5.537 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.415 -8.653 -5.898 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.262 -7.230 -5.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.656 -8.350 -3.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.459 -7.153 -3.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.111 -8.752 -3.978 1.00 0.00 H new ATOM 188 N CYS A 15 4.686 -3.806 -4.636 1.00 0.00 N ATOM 189 CA CYS A 15 5.547 -2.633 -4.537 1.00 0.00 C ATOM 190 C CYS A 15 7.004 -3.004 -4.796 1.00 0.00 C ATOM 191 O CYS A 15 7.613 -3.747 -4.026 1.00 0.00 O ATOM 192 CB CYS A 15 5.411 -1.991 -3.155 1.00 0.00 C ATOM 193 SG CYS A 15 6.227 -0.369 -3.005 1.00 0.00 S ATOM 0 H CYS A 15 4.403 -4.199 -3.738 1.00 0.00 H new ATOM 0 HA CYS A 15 5.232 -1.917 -5.296 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.352 -1.876 -2.922 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.830 -2.667 -2.409 1.00 0.00 H new ATOM 0 HG CYS A 15 5.813 0.415 -3.956 1.00 0.00 H new ATOM 198 N ASN A 16 7.557 -2.482 -5.885 1.00 0.00 N ATOM 199 CA ASN A 16 8.943 -2.758 -6.247 1.00 0.00 C ATOM 200 C ASN A 16 9.897 -1.840 -5.488 1.00 0.00 C ATOM 201 O ASN A 16 11.039 -1.640 -5.899 1.00 0.00 O ATOM 202 CB ASN A 16 9.143 -2.586 -7.754 1.00 0.00 C ATOM 203 CG ASN A 16 8.549 -3.731 -8.551 1.00 0.00 C ATOM 204 OD1 ASN A 16 7.416 -4.148 -8.309 1.00 0.00 O ATOM 205 ND2 ASN A 16 9.314 -4.246 -9.506 1.00 0.00 N ATOM 0 H ASN A 16 7.067 -1.865 -6.533 1.00 0.00 H new ATOM 0 HA ASN A 16 9.165 -3.790 -5.973 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.686 -1.649 -8.074 1.00 0.00 H new ATOM 0 HB3 ASN A 16 10.209 -2.511 -7.970 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.969 -5.019 -10.075 1.00 0.00 H new ATOM 0 HD22 ASN A 16 10.247 -3.868 -9.671 1.00 0.00 H new ATOM 212 N GLU A 17 9.419 -1.287 -4.378 1.00 0.00 N ATOM 213 CA GLU A 17 10.229 -0.390 -3.562 1.00 0.00 C ATOM 214 C GLU A 17 10.597 -1.046 -2.234 1.00 0.00 C ATOM 215 O GLU A 17 11.731 -0.936 -1.767 1.00 0.00 O ATOM 216 CB GLU A 17 9.481 0.920 -3.306 1.00 0.00 C ATOM 217 CG GLU A 17 8.830 1.502 -4.550 1.00 0.00 C ATOM 218 CD GLU A 17 8.736 3.015 -4.505 1.00 0.00 C ATOM 219 OE1 GLU A 17 9.791 3.678 -4.575 1.00 0.00 O ATOM 220 OE2 GLU A 17 7.605 3.535 -4.402 1.00 0.00 O ATOM 0 H GLU A 17 8.476 -1.444 -4.023 1.00 0.00 H new ATOM 0 HA GLU A 17 11.147 -0.174 -4.108 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.714 0.749 -2.551 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.176 1.651 -2.894 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.402 1.203 -5.429 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.830 1.083 -4.663 1.00 0.00 H new ATOM 227 N CYS A 18 9.629 -1.728 -1.630 1.00 0.00 N ATOM 228 CA CYS A 18 9.849 -2.402 -0.356 1.00 0.00 C ATOM 229 C CYS A 18 9.317 -3.831 -0.398 1.00 0.00 C ATOM 230 O CYS A 18 9.303 -4.531 0.616 1.00 0.00 O ATOM 231 CB CYS A 18 9.172 -1.627 0.777 1.00 0.00 C ATOM 232 SG CYS A 18 7.372 -1.435 0.575 1.00 0.00 S ATOM 0 H CYS A 18 8.685 -1.828 -2.003 1.00 0.00 H new ATOM 0 HA CYS A 18 10.923 -2.438 -0.172 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.369 -2.137 1.720 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.626 -0.639 0.849 1.00 0.00 H new ATOM 0 HG CYS A 18 7.108 -1.079 -0.647 1.00 0.00 H new ATOM 237 N LYS A 19 8.880 -4.260 -1.577 1.00 0.00 N ATOM 238 CA LYS A 19 8.349 -5.606 -1.753 1.00 0.00 C ATOM 239 C LYS A 19 7.180 -5.858 -0.806 1.00 0.00 C ATOM 240 O LYS A 19 7.123 -6.887 -0.132 1.00 0.00 O ATOM 241 CB LYS A 19 9.446 -6.645 -1.513 1.00 0.00 C ATOM 242 CG LYS A 19 10.509 -6.669 -2.598 1.00 0.00 C ATOM 243 CD LYS A 19 11.561 -5.596 -2.372 1.00 0.00 C ATOM 244 CE LYS A 19 12.528 -5.988 -1.266 1.00 0.00 C ATOM 245 NZ LYS A 19 13.590 -4.963 -1.069 1.00 0.00 N ATOM 0 H LYS A 19 8.883 -3.694 -2.426 1.00 0.00 H new ATOM 0 HA LYS A 19 7.990 -5.696 -2.778 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.922 -6.443 -0.554 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.990 -7.632 -1.441 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.986 -7.649 -2.619 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.040 -6.521 -3.571 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.113 -5.426 -3.296 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.074 -4.656 -2.114 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.978 -6.125 -0.335 1.00 0.00 H new ATOM 0 HE3 LYS A 19 12.988 -6.946 -1.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.229 -5.267 -0.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 14.131 -4.850 -1.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 13.153 -4.055 -0.813 1.00 0.00 H new ATOM 259 N LYS A 20 6.247 -4.913 -0.761 1.00 0.00 N ATOM 260 CA LYS A 20 5.077 -5.033 0.101 1.00 0.00 C ATOM 261 C LYS A 20 3.794 -4.785 -0.686 1.00 0.00 C ATOM 262 O LYS A 20 3.831 -4.320 -1.825 1.00 0.00 O ATOM 263 CB LYS A 20 5.172 -4.044 1.266 1.00 0.00 C ATOM 264 CG LYS A 20 4.169 -4.312 2.374 1.00 0.00 C ATOM 265 CD LYS A 20 4.508 -3.531 3.633 1.00 0.00 C ATOM 266 CE LYS A 20 3.837 -2.166 3.639 1.00 0.00 C ATOM 267 NZ LYS A 20 4.444 -1.245 2.639 1.00 0.00 N ATOM 0 H LYS A 20 6.278 -4.055 -1.312 1.00 0.00 H new ATOM 0 HA LYS A 20 5.050 -6.049 0.496 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.179 -4.081 1.682 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.021 -3.033 0.887 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.169 -4.041 2.035 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.151 -5.378 2.600 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.192 -4.097 4.510 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.588 -3.407 3.706 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.774 -2.283 3.427 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.917 -1.726 4.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.579 -0.307 3.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.364 -1.622 2.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.814 -1.162 1.816 1.00 0.00 H new ATOM 281 N THR A 21 2.658 -5.099 -0.070 1.00 0.00 N ATOM 282 CA THR A 21 1.363 -4.910 -0.713 1.00 0.00 C ATOM 283 C THR A 21 0.300 -4.503 0.301 1.00 0.00 C ATOM 284 O THR A 21 0.550 -4.490 1.506 1.00 0.00 O ATOM 285 CB THR A 21 0.903 -6.190 -1.435 1.00 0.00 C ATOM 286 OG1 THR A 21 -0.251 -5.913 -2.237 1.00 0.00 O ATOM 287 CG2 THR A 21 0.579 -7.290 -0.435 1.00 0.00 C ATOM 0 H THR A 21 2.609 -5.485 0.873 1.00 0.00 H new ATOM 0 HA THR A 21 1.487 -4.112 -1.446 1.00 0.00 H new ATOM 0 HB THR A 21 1.717 -6.531 -2.075 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.092 -6.217 -3.155 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.256 -8.184 -0.969 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.467 -7.520 0.154 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.219 -6.956 0.228 1.00 0.00 H new ATOM 295 N PHE A 22 -0.887 -4.170 -0.195 1.00 0.00 N ATOM 296 CA PHE A 22 -1.989 -3.761 0.669 1.00 0.00 C ATOM 297 C PHE A 22 -3.305 -4.372 0.196 1.00 0.00 C ATOM 298 O PHE A 22 -3.416 -4.836 -0.939 1.00 0.00 O ATOM 299 CB PHE A 22 -2.102 -2.236 0.698 1.00 0.00 C ATOM 300 CG PHE A 22 -0.877 -1.554 1.237 1.00 0.00 C ATOM 301 CD1 PHE A 22 0.335 -1.653 0.574 1.00 0.00 C ATOM 302 CD2 PHE A 22 -0.939 -0.813 2.407 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.464 -1.027 1.067 1.00 0.00 C ATOM 304 CE2 PHE A 22 0.187 -0.184 2.904 1.00 0.00 C ATOM 305 CZ PHE A 22 1.390 -0.292 2.235 1.00 0.00 C ATOM 0 H PHE A 22 -1.111 -4.175 -1.190 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.783 -4.122 1.677 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.294 -1.875 -0.312 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.962 -1.955 1.306 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.398 -2.226 -0.339 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.877 -0.726 2.936 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.403 -1.112 0.540 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.126 0.392 3.816 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.271 0.197 2.624 1.00 0.00 H new ATOM 315 N THR A 23 -4.302 -4.367 1.076 1.00 0.00 N ATOM 316 CA THR A 23 -5.610 -4.921 0.751 1.00 0.00 C ATOM 317 C THR A 23 -6.501 -3.876 0.089 1.00 0.00 C ATOM 318 O THR A 23 -7.686 -4.115 -0.142 1.00 0.00 O ATOM 319 CB THR A 23 -6.319 -5.461 2.008 1.00 0.00 C ATOM 320 OG1 THR A 23 -7.531 -6.128 1.638 1.00 0.00 O ATOM 321 CG2 THR A 23 -6.631 -4.333 2.980 1.00 0.00 C ATOM 0 H THR A 23 -4.228 -3.985 2.019 1.00 0.00 H new ATOM 0 HA THR A 23 -5.441 -5.743 0.056 1.00 0.00 H new ATOM 0 HB THR A 23 -5.651 -6.168 2.500 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.964 -5.639 0.907 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.131 -4.738 3.859 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.704 -3.846 3.282 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.282 -3.605 2.496 1.00 0.00 H new ATOM 329 N GLN A 24 -5.922 -2.719 -0.216 1.00 0.00 N ATOM 330 CA GLN A 24 -6.665 -1.638 -0.852 1.00 0.00 C ATOM 331 C GLN A 24 -5.764 -0.833 -1.783 1.00 0.00 C ATOM 332 O GLN A 24 -4.735 -0.304 -1.363 1.00 0.00 O ATOM 333 CB GLN A 24 -7.276 -0.719 0.206 1.00 0.00 C ATOM 334 CG GLN A 24 -8.664 -1.146 0.656 1.00 0.00 C ATOM 335 CD GLN A 24 -9.109 -0.444 1.923 1.00 0.00 C ATOM 336 OE1 GLN A 24 -10.117 0.263 1.934 1.00 0.00 O ATOM 337 NE2 GLN A 24 -8.358 -0.635 3.001 1.00 0.00 N ATOM 0 H GLN A 24 -4.941 -2.506 -0.033 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.466 -2.081 -1.444 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.616 -0.688 1.073 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.328 0.295 -0.192 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.379 -0.939 -0.140 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.673 -2.224 0.820 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.531 -1.229 2.947 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.608 -0.188 3.883 1.00 0.00 H new ATOM 346 N SER A 25 -6.157 -0.746 -3.050 1.00 0.00 N ATOM 347 CA SER A 25 -5.383 -0.009 -4.041 1.00 0.00 C ATOM 348 C SER A 25 -4.976 1.360 -3.505 1.00 0.00 C ATOM 349 O SER A 25 -3.826 1.777 -3.644 1.00 0.00 O ATOM 350 CB SER A 25 -6.190 0.156 -5.331 1.00 0.00 C ATOM 351 OG SER A 25 -6.139 -1.022 -6.118 1.00 0.00 O ATOM 0 H SER A 25 -7.007 -1.177 -3.414 1.00 0.00 H new ATOM 0 HA SER A 25 -4.479 -0.579 -4.256 1.00 0.00 H new ATOM 0 HB2 SER A 25 -7.226 0.390 -5.088 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.799 0.997 -5.904 1.00 0.00 H new ATOM 0 HG SER A 25 -5.361 -1.558 -5.855 1.00 0.00 H new ATOM 357 N SER A 26 -5.928 2.056 -2.892 1.00 0.00 N ATOM 358 CA SER A 26 -5.672 3.380 -2.337 1.00 0.00 C ATOM 359 C SER A 26 -4.581 3.321 -1.272 1.00 0.00 C ATOM 360 O SER A 26 -3.750 4.223 -1.168 1.00 0.00 O ATOM 361 CB SER A 26 -6.954 3.962 -1.739 1.00 0.00 C ATOM 362 OG SER A 26 -6.844 5.365 -1.566 1.00 0.00 O ATOM 0 H SER A 26 -6.885 1.725 -2.767 1.00 0.00 H new ATOM 0 HA SER A 26 -5.331 4.026 -3.146 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.798 3.738 -2.391 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.159 3.489 -0.779 1.00 0.00 H new ATOM 0 HG SER A 26 -7.676 5.714 -1.184 1.00 0.00 H new ATOM 368 N SER A 27 -4.591 2.251 -0.483 1.00 0.00 N ATOM 369 CA SER A 27 -3.605 2.074 0.577 1.00 0.00 C ATOM 370 C SER A 27 -2.190 2.059 0.007 1.00 0.00 C ATOM 371 O SER A 27 -1.280 2.682 0.556 1.00 0.00 O ATOM 372 CB SER A 27 -3.874 0.776 1.341 1.00 0.00 C ATOM 373 OG SER A 27 -5.142 0.808 1.971 1.00 0.00 O ATOM 0 H SER A 27 -5.271 1.494 -0.558 1.00 0.00 H new ATOM 0 HA SER A 27 -3.691 2.916 1.264 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.827 -0.070 0.655 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.096 0.623 2.089 1.00 0.00 H new ATOM 0 HG SER A 27 -5.257 0.001 2.516 1.00 0.00 H new ATOM 379 N LEU A 28 -2.013 1.344 -1.098 1.00 0.00 N ATOM 380 CA LEU A 28 -0.709 1.246 -1.745 1.00 0.00 C ATOM 381 C LEU A 28 -0.253 2.608 -2.260 1.00 0.00 C ATOM 382 O LEU A 28 0.878 3.030 -2.014 1.00 0.00 O ATOM 383 CB LEU A 28 -0.764 0.244 -2.900 1.00 0.00 C ATOM 384 CG LEU A 28 0.443 0.234 -3.838 1.00 0.00 C ATOM 385 CD1 LEU A 28 1.721 -0.045 -3.062 1.00 0.00 C ATOM 386 CD2 LEU A 28 0.252 -0.795 -4.942 1.00 0.00 C ATOM 0 H LEU A 28 -2.756 0.824 -1.565 1.00 0.00 H new ATOM 0 HA LEU A 28 0.011 0.898 -1.004 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.882 -0.756 -2.482 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.656 0.450 -3.491 1.00 0.00 H new ATOM 0 HG LEU A 28 0.529 1.219 -4.297 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.569 -0.048 -3.747 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.866 0.729 -2.309 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.645 -1.017 -2.574 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.121 -0.788 -5.600 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.139 -1.785 -4.501 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.641 -0.550 -5.517 1.00 0.00 H new ATOM 398 N THR A 29 -1.141 3.293 -2.974 1.00 0.00 N ATOM 399 CA THR A 29 -0.831 4.607 -3.522 1.00 0.00 C ATOM 400 C THR A 29 -0.285 5.537 -2.445 1.00 0.00 C ATOM 401 O THR A 29 0.833 6.041 -2.554 1.00 0.00 O ATOM 402 CB THR A 29 -2.072 5.255 -4.163 1.00 0.00 C ATOM 403 OG1 THR A 29 -2.563 4.429 -5.225 1.00 0.00 O ATOM 404 CG2 THR A 29 -1.743 6.640 -4.701 1.00 0.00 C ATOM 0 H THR A 29 -2.081 2.959 -3.186 1.00 0.00 H new ATOM 0 HA THR A 29 -0.071 4.458 -4.289 1.00 0.00 H new ATOM 0 HB THR A 29 -2.840 5.354 -3.396 1.00 0.00 H new ATOM 0 HG1 THR A 29 -2.985 3.629 -4.849 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.635 7.078 -5.149 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.398 7.275 -3.885 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.960 6.561 -5.455 1.00 0.00 H new ATOM 412 N VAL A 30 -1.081 5.761 -1.403 1.00 0.00 N ATOM 413 CA VAL A 30 -0.676 6.629 -0.305 1.00 0.00 C ATOM 414 C VAL A 30 0.590 6.111 0.368 1.00 0.00 C ATOM 415 O VAL A 30 1.254 6.837 1.109 1.00 0.00 O ATOM 416 CB VAL A 30 -1.790 6.755 0.751 1.00 0.00 C ATOM 417 CG1 VAL A 30 -2.078 5.404 1.388 1.00 0.00 C ATOM 418 CG2 VAL A 30 -1.410 7.781 1.808 1.00 0.00 C ATOM 0 H VAL A 30 -2.010 5.353 -1.297 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.479 7.611 -0.735 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.698 7.097 0.255 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.868 5.513 2.131 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.398 4.700 0.620 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.175 5.029 1.870 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.209 7.857 2.546 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.489 7.471 2.301 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.260 8.752 1.335 1.00 0.00 H new ATOM 428 N HIS A 31 0.920 4.851 0.105 1.00 0.00 N ATOM 429 CA HIS A 31 2.109 4.235 0.684 1.00 0.00 C ATOM 430 C HIS A 31 3.315 4.414 -0.233 1.00 0.00 C ATOM 431 O HIS A 31 4.456 4.445 0.228 1.00 0.00 O ATOM 432 CB HIS A 31 1.865 2.747 0.940 1.00 0.00 C ATOM 433 CG HIS A 31 3.102 1.910 0.829 1.00 0.00 C ATOM 434 ND1 HIS A 31 3.472 0.996 -0.098 1.00 0.00 N flip ATOM 435 CD2 HIS A 31 4.129 1.960 1.748 1.00 0.00 C flip ATOM 436 CE1 HIS A 31 4.704 0.517 0.272 1.00 0.00 C flip ATOM 437 NE2 HIS A 31 5.079 1.114 1.389 1.00 0.00 N flip ATOM 0 H HIS A 31 0.381 4.236 -0.505 1.00 0.00 H new ATOM 0 HA HIS A 31 2.319 4.730 1.632 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.440 2.623 1.936 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.124 2.381 0.230 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.153 2.591 2.624 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.274 -0.227 -0.264 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.953 0.950 1.889 1.00 0.00 H new ATOM 445 N GLN A 32 3.054 4.531 -1.531 1.00 0.00 N ATOM 446 CA GLN A 32 4.119 4.705 -2.511 1.00 0.00 C ATOM 447 C GLN A 32 4.784 6.069 -2.355 1.00 0.00 C ATOM 448 O GLN A 32 5.987 6.212 -2.575 1.00 0.00 O ATOM 449 CB GLN A 32 3.566 4.554 -3.929 1.00 0.00 C ATOM 450 CG GLN A 32 4.574 3.994 -4.919 1.00 0.00 C ATOM 451 CD GLN A 32 4.708 2.486 -4.825 1.00 0.00 C ATOM 452 OE1 GLN A 32 5.809 1.959 -4.661 1.00 0.00 O ATOM 453 NE2 GLN A 32 3.586 1.784 -4.930 1.00 0.00 N ATOM 0 H GLN A 32 2.115 4.508 -1.928 1.00 0.00 H new ATOM 0 HA GLN A 32 4.868 3.933 -2.337 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.694 3.900 -3.902 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.224 5.527 -4.282 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.274 4.266 -5.931 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.546 4.453 -4.741 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.696 2.263 -5.065 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.614 0.766 -4.875 1.00 0.00 H new ATOM 462 N ARG A 33 3.994 7.068 -1.975 1.00 0.00 N ATOM 463 CA ARG A 33 4.506 8.420 -1.792 1.00 0.00 C ATOM 464 C ARG A 33 5.735 8.418 -0.887 1.00 0.00 C ATOM 465 O ARG A 33 6.645 9.229 -1.059 1.00 0.00 O ATOM 466 CB ARG A 33 3.423 9.322 -1.197 1.00 0.00 C ATOM 467 CG ARG A 33 3.224 9.131 0.297 1.00 0.00 C ATOM 468 CD ARG A 33 2.149 10.060 0.840 1.00 0.00 C ATOM 469 NE ARG A 33 2.509 11.466 0.679 1.00 0.00 N ATOM 470 CZ ARG A 33 2.265 12.166 -0.423 1.00 0.00 C ATOM 471 NH1 ARG A 33 1.662 11.593 -1.456 1.00 0.00 N ATOM 472 NH2 ARG A 33 2.623 13.442 -0.493 1.00 0.00 N ATOM 0 H ARG A 33 2.997 6.966 -1.788 1.00 0.00 H new ATOM 0 HA ARG A 33 4.796 8.807 -2.769 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.683 10.363 -1.390 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.480 9.129 -1.708 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.948 8.096 0.499 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.164 9.317 0.817 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.208 9.865 0.325 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.985 9.846 1.896 1.00 0.00 H new ATOM 0 HE ARG A 33 2.973 11.936 1.456 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.385 10.613 -1.405 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.476 12.133 -2.301 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.086 13.886 0.300 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.435 13.979 -1.340 1.00 0.00 H new ATOM 486 N ILE A 34 5.752 7.503 0.076 1.00 0.00 N ATOM 487 CA ILE A 34 6.869 7.395 1.007 1.00 0.00 C ATOM 488 C ILE A 34 8.192 7.249 0.263 1.00 0.00 C ATOM 489 O ILE A 34 9.149 7.979 0.527 1.00 0.00 O ATOM 490 CB ILE A 34 6.694 6.198 1.960 1.00 0.00 C ATOM 491 CG1 ILE A 34 5.690 6.539 3.063 1.00 0.00 C ATOM 492 CG2 ILE A 34 8.034 5.799 2.561 1.00 0.00 C ATOM 493 CD1 ILE A 34 4.249 6.486 2.606 1.00 0.00 C ATOM 0 H ILE A 34 5.005 6.826 0.232 1.00 0.00 H new ATOM 0 HA ILE A 34 6.883 8.315 1.591 1.00 0.00 H new ATOM 0 HB ILE A 34 6.307 5.353 1.391 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.825 5.846 3.893 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.906 7.537 3.443 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.894 4.952 3.232 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.722 5.520 1.763 1.00 0.00 H new ATOM 0 HG23 ILE A 34 8.447 6.639 3.119 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.593 6.739 3.439 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.098 7.200 1.796 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.016 5.481 2.253 1.00 0.00 H new ATOM 505 N HIS A 35 8.240 6.303 -0.669 1.00 0.00 N ATOM 506 CA HIS A 35 9.446 6.063 -1.454 1.00 0.00 C ATOM 507 C HIS A 35 9.718 7.226 -2.403 1.00 0.00 C ATOM 508 O HIS A 35 10.865 7.497 -2.758 1.00 0.00 O ATOM 509 CB HIS A 35 9.313 4.762 -2.247 1.00 0.00 C ATOM 510 CG HIS A 35 8.676 3.650 -1.472 1.00 0.00 C ATOM 511 ND1 HIS A 35 9.280 3.044 -0.392 1.00 0.00 N ATOM 512 CD2 HIS A 35 7.479 3.036 -1.626 1.00 0.00 C ATOM 513 CE1 HIS A 35 8.484 2.104 0.085 1.00 0.00 C ATOM 514 NE2 HIS A 35 7.384 2.079 -0.646 1.00 0.00 N ATOM 0 H HIS A 35 7.458 5.690 -0.899 1.00 0.00 H new ATOM 0 HA HIS A 35 10.286 5.976 -0.765 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.724 4.952 -3.144 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.302 4.444 -2.576 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.199 3.284 -0.019 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.737 3.258 -2.379 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.696 1.465 0.929 1.00 0.00 H new ATOM 522 N THR A 36 8.654 7.911 -2.811 1.00 0.00 N ATOM 523 CA THR A 36 8.777 9.043 -3.721 1.00 0.00 C ATOM 524 C THR A 36 8.350 10.341 -3.044 1.00 0.00 C ATOM 525 O THR A 36 7.546 11.099 -3.584 1.00 0.00 O ATOM 526 CB THR A 36 7.931 8.838 -4.991 1.00 0.00 C ATOM 527 OG1 THR A 36 8.080 9.962 -5.866 1.00 0.00 O ATOM 528 CG2 THR A 36 6.463 8.654 -4.640 1.00 0.00 C ATOM 0 H THR A 36 7.697 7.701 -2.525 1.00 0.00 H new ATOM 0 HA THR A 36 9.828 9.110 -4.001 1.00 0.00 H new ATOM 0 HB THR A 36 8.284 7.937 -5.494 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.727 10.765 -5.430 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.886 8.511 -5.553 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.349 7.780 -3.998 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.100 9.539 -4.116 1.00 0.00 H new