USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=10 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 166:sc= -2.17 USER MOD Set 1.2: A 18 CYS SG : rot -43:sc= -1.12 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.752 K(o=-4.6,f=-6.3) USER MOD Set 1.4: A 32 GLN : amide:sc= -1.23 K(o=-4.6,f=-3) USER MOD Set 1.5: A 35 HIS : no HD1:sc= 0.622 K(o=-4.6,f=-8.3!) USER MOD Set 2.1: A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -1.58! C(o=-1.6!,f=-1.4!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0158 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -90:sc= 1.41 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.918 USER MOD ----------------------------------------------------------------- ATOM 127 N LEU A 12 -2.573 -8.608 -5.910 1.00 0.00 N ATOM 128 CA LEU A 12 -3.203 -7.598 -6.753 1.00 0.00 C ATOM 129 C LEU A 12 -2.518 -6.245 -6.587 1.00 0.00 C ATOM 130 O LEU A 12 -2.440 -5.457 -7.530 1.00 0.00 O ATOM 131 CB LEU A 12 -4.689 -7.475 -6.411 1.00 0.00 C ATOM 132 CG LEU A 12 -5.097 -7.939 -5.013 1.00 0.00 C ATOM 133 CD1 LEU A 12 -4.839 -9.429 -4.849 1.00 0.00 C ATOM 134 CD2 LEU A 12 -4.352 -7.147 -3.949 1.00 0.00 C ATOM 0 HA LEU A 12 -3.100 -7.912 -7.792 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.982 -6.431 -6.526 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.258 -8.048 -7.143 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.165 -7.760 -4.889 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.135 -9.742 -3.848 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.418 -9.982 -5.588 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.778 -9.633 -4.993 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.655 -7.491 -2.960 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.279 -7.294 -4.071 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.587 -6.088 -4.052 1.00 0.00 H new ATOM 146 N PHE A 13 -2.020 -5.983 -5.383 1.00 0.00 N ATOM 147 CA PHE A 13 -1.340 -4.727 -5.093 1.00 0.00 C ATOM 148 C PHE A 13 -0.014 -4.977 -4.381 1.00 0.00 C ATOM 149 O PHE A 13 0.013 -5.377 -3.216 1.00 0.00 O ATOM 150 CB PHE A 13 -2.231 -3.826 -4.235 1.00 0.00 C ATOM 151 CG PHE A 13 -3.682 -3.878 -4.618 1.00 0.00 C ATOM 152 CD1 PHE A 13 -4.068 -3.754 -5.943 1.00 0.00 C ATOM 153 CD2 PHE A 13 -4.661 -4.053 -3.652 1.00 0.00 C ATOM 154 CE1 PHE A 13 -5.403 -3.801 -6.297 1.00 0.00 C ATOM 155 CE2 PHE A 13 -5.997 -4.101 -4.001 1.00 0.00 C ATOM 156 CZ PHE A 13 -6.369 -3.976 -5.325 1.00 0.00 C ATOM 0 H PHE A 13 -2.075 -6.625 -4.592 1.00 0.00 H new ATOM 0 HA PHE A 13 -1.135 -4.228 -6.040 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.129 -4.117 -3.190 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.879 -2.798 -4.315 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.317 -3.619 -6.708 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.376 -4.153 -2.615 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.691 -3.701 -7.333 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.750 -4.236 -3.239 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.413 -4.015 -5.600 1.00 0.00 H new ATOM 166 N LYS A 14 1.085 -4.741 -5.089 1.00 0.00 N ATOM 167 CA LYS A 14 2.415 -4.940 -4.526 1.00 0.00 C ATOM 168 C LYS A 14 3.323 -3.756 -4.843 1.00 0.00 C ATOM 169 O LYS A 14 3.220 -3.150 -5.911 1.00 0.00 O ATOM 170 CB LYS A 14 3.034 -6.230 -5.070 1.00 0.00 C ATOM 171 CG LYS A 14 3.490 -6.124 -6.515 1.00 0.00 C ATOM 172 CD LYS A 14 4.596 -7.119 -6.825 1.00 0.00 C ATOM 173 CE LYS A 14 5.929 -6.671 -6.246 1.00 0.00 C ATOM 174 NZ LYS A 14 7.080 -7.269 -6.976 1.00 0.00 N ATOM 0 H LYS A 14 1.081 -4.412 -6.054 1.00 0.00 H new ATOM 0 HA LYS A 14 2.315 -5.020 -3.443 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.886 -6.504 -4.448 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.305 -7.036 -4.986 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.644 -6.301 -7.179 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.844 -5.112 -6.713 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.332 -8.096 -6.419 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.689 -7.237 -7.905 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.997 -5.584 -6.289 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.981 -6.952 -5.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.970 -6.939 -6.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.030 -8.306 -6.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.045 -6.980 -7.975 1.00 0.00 H new ATOM 188 N CYS A 15 4.212 -3.431 -3.911 1.00 0.00 N ATOM 189 CA CYS A 15 5.138 -2.320 -4.091 1.00 0.00 C ATOM 190 C CYS A 15 6.490 -2.815 -4.598 1.00 0.00 C ATOM 191 O CYS A 15 7.148 -3.628 -3.950 1.00 0.00 O ATOM 192 CB CYS A 15 5.322 -1.563 -2.774 1.00 0.00 C ATOM 193 SG CYS A 15 6.606 -0.272 -2.831 1.00 0.00 S ATOM 0 H CYS A 15 4.311 -3.922 -3.022 1.00 0.00 H new ATOM 0 HA CYS A 15 4.715 -1.645 -4.835 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.373 -1.105 -2.495 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.574 -2.276 -1.989 1.00 0.00 H new ATOM 0 HG CYS A 15 6.483 0.508 -1.798 1.00 0.00 H new ATOM 198 N ASN A 16 6.896 -2.319 -5.762 1.00 0.00 N ATOM 199 CA ASN A 16 8.169 -2.711 -6.357 1.00 0.00 C ATOM 200 C ASN A 16 9.321 -1.913 -5.754 1.00 0.00 C ATOM 201 O ASN A 16 10.253 -1.523 -6.456 1.00 0.00 O ATOM 202 CB ASN A 16 8.131 -2.506 -7.873 1.00 0.00 C ATOM 203 CG ASN A 16 9.462 -2.814 -8.531 1.00 0.00 C ATOM 204 OD1 ASN A 16 9.918 -3.957 -8.530 1.00 0.00 O ATOM 205 ND2 ASN A 16 10.092 -1.791 -9.099 1.00 0.00 N ATOM 0 H ASN A 16 6.363 -1.645 -6.312 1.00 0.00 H new ATOM 0 HA ASN A 16 8.331 -3.767 -6.143 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.359 -3.144 -8.304 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.851 -1.475 -8.091 1.00 0.00 H new ATOM 0 HD21 ASN A 16 10.991 -1.937 -9.558 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.677 -0.860 -9.076 1.00 0.00 H new ATOM 212 N GLU A 17 9.248 -1.674 -4.448 1.00 0.00 N ATOM 213 CA GLU A 17 10.284 -0.923 -3.750 1.00 0.00 C ATOM 214 C GLU A 17 10.672 -1.613 -2.445 1.00 0.00 C ATOM 215 O GLU A 17 11.853 -1.717 -2.111 1.00 0.00 O ATOM 216 CB GLU A 17 9.807 0.503 -3.464 1.00 0.00 C ATOM 217 CG GLU A 17 9.124 1.165 -4.649 1.00 0.00 C ATOM 218 CD GLU A 17 9.272 2.674 -4.639 1.00 0.00 C ATOM 219 OE1 GLU A 17 10.422 3.158 -4.667 1.00 0.00 O ATOM 220 OE2 GLU A 17 8.236 3.371 -4.603 1.00 0.00 O ATOM 0 H GLU A 17 8.482 -1.990 -3.853 1.00 0.00 H new ATOM 0 HA GLU A 17 11.163 -0.882 -4.394 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.116 0.484 -2.621 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.661 1.109 -3.162 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.544 0.769 -5.574 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.065 0.907 -4.644 1.00 0.00 H new ATOM 227 N CYS A 18 9.669 -2.082 -1.711 1.00 0.00 N ATOM 228 CA CYS A 18 9.902 -2.761 -0.442 1.00 0.00 C ATOM 229 C CYS A 18 9.062 -4.031 -0.342 1.00 0.00 C ATOM 230 O CYS A 18 8.838 -4.558 0.748 1.00 0.00 O ATOM 231 CB CYS A 18 9.578 -1.829 0.727 1.00 0.00 C ATOM 232 SG CYS A 18 7.856 -1.232 0.746 1.00 0.00 S ATOM 0 H CYS A 18 8.686 -2.004 -1.973 1.00 0.00 H new ATOM 0 HA CYS A 18 10.955 -3.038 -0.396 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.780 -2.352 1.662 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.249 -0.971 0.690 1.00 0.00 H new ATOM 0 HG CYS A 18 7.496 -0.906 -0.460 1.00 0.00 H new ATOM 237 N LYS A 19 8.599 -4.519 -1.488 1.00 0.00 N ATOM 238 CA LYS A 19 7.785 -5.728 -1.532 1.00 0.00 C ATOM 239 C LYS A 19 6.683 -5.681 -0.479 1.00 0.00 C ATOM 240 O LYS A 19 6.553 -6.591 0.340 1.00 0.00 O ATOM 241 CB LYS A 19 8.660 -6.965 -1.316 1.00 0.00 C ATOM 242 CG LYS A 19 9.949 -6.946 -2.119 1.00 0.00 C ATOM 243 CD LYS A 19 9.675 -6.895 -3.613 1.00 0.00 C ATOM 244 CE LYS A 19 10.894 -7.320 -4.417 1.00 0.00 C ATOM 245 NZ LYS A 19 10.565 -7.526 -5.855 1.00 0.00 N ATOM 0 H LYS A 19 8.774 -4.095 -2.399 1.00 0.00 H new ATOM 0 HA LYS A 19 7.320 -5.787 -2.516 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.903 -7.047 -0.257 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.089 -7.855 -1.582 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.547 -6.082 -1.828 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.537 -7.834 -1.886 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.834 -7.546 -3.852 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.385 -5.883 -3.897 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.671 -6.561 -4.327 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.300 -8.242 -4.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.422 -7.815 -6.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.842 -8.268 -5.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.202 -6.639 -6.258 1.00 0.00 H new ATOM 259 N LYS A 20 5.891 -4.615 -0.505 1.00 0.00 N ATOM 260 CA LYS A 20 4.798 -4.449 0.446 1.00 0.00 C ATOM 261 C LYS A 20 3.447 -4.581 -0.250 1.00 0.00 C ATOM 262 O LYS A 20 3.325 -4.321 -1.447 1.00 0.00 O ATOM 263 CB LYS A 20 4.897 -3.087 1.137 1.00 0.00 C ATOM 264 CG LYS A 20 4.078 -2.991 2.412 1.00 0.00 C ATOM 265 CD LYS A 20 4.896 -3.386 3.631 1.00 0.00 C ATOM 266 CE LYS A 20 5.098 -4.891 3.703 1.00 0.00 C ATOM 267 NZ LYS A 20 5.347 -5.352 5.097 1.00 0.00 N ATOM 0 H LYS A 20 5.986 -3.852 -1.175 1.00 0.00 H new ATOM 0 HA LYS A 20 4.880 -5.236 1.196 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.942 -2.882 1.370 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.567 -2.313 0.444 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.711 -1.972 2.534 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.204 -3.638 2.334 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.866 -2.889 3.596 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.393 -3.042 4.535 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.217 -5.395 3.306 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.939 -5.175 3.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.480 -6.384 5.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.202 -4.891 5.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.533 -5.104 5.695 1.00 0.00 H new ATOM 281 N THR A 21 2.433 -4.985 0.508 1.00 0.00 N ATOM 282 CA THR A 21 1.090 -5.151 -0.035 1.00 0.00 C ATOM 283 C THR A 21 0.039 -4.592 0.917 1.00 0.00 C ATOM 284 O THR A 21 0.264 -4.504 2.124 1.00 0.00 O ATOM 285 CB THR A 21 0.777 -6.633 -0.316 1.00 0.00 C ATOM 286 OG1 THR A 21 1.001 -7.413 0.864 1.00 0.00 O ATOM 287 CG2 THR A 21 1.639 -7.163 -1.451 1.00 0.00 C ATOM 0 H THR A 21 2.516 -5.204 1.501 1.00 0.00 H new ATOM 0 HA THR A 21 1.057 -4.597 -0.973 1.00 0.00 H new ATOM 0 HB THR A 21 -0.270 -6.711 -0.610 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.798 -8.354 0.678 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.400 -8.211 -1.631 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.445 -6.586 -2.355 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.691 -7.072 -1.182 1.00 0.00 H new ATOM 295 N PHE A 22 -1.111 -4.217 0.366 1.00 0.00 N ATOM 296 CA PHE A 22 -2.198 -3.666 1.167 1.00 0.00 C ATOM 297 C PHE A 22 -3.545 -4.211 0.704 1.00 0.00 C ATOM 298 O PHE A 22 -3.813 -4.301 -0.495 1.00 0.00 O ATOM 299 CB PHE A 22 -2.197 -2.138 1.084 1.00 0.00 C ATOM 300 CG PHE A 22 -0.871 -1.520 1.424 1.00 0.00 C ATOM 301 CD1 PHE A 22 0.139 -1.453 0.479 1.00 0.00 C ATOM 302 CD2 PHE A 22 -0.635 -1.006 2.689 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.360 -0.884 0.788 1.00 0.00 C ATOM 304 CE2 PHE A 22 0.584 -0.436 3.004 1.00 0.00 C ATOM 305 CZ PHE A 22 1.583 -0.376 2.052 1.00 0.00 C ATOM 0 H PHE A 22 -1.314 -4.285 -0.631 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.041 -3.967 2.203 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.481 -1.837 0.076 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.956 -1.745 1.760 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.029 -1.850 -0.511 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.412 -1.051 3.437 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.139 -0.837 0.041 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.755 -0.038 3.993 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.537 0.068 2.296 1.00 0.00 H new ATOM 315 N THR A 23 -4.391 -4.576 1.662 1.00 0.00 N ATOM 316 CA THR A 23 -5.710 -5.114 1.354 1.00 0.00 C ATOM 317 C THR A 23 -6.343 -4.378 0.178 1.00 0.00 C ATOM 318 O THR A 23 -7.087 -4.968 -0.606 1.00 0.00 O ATOM 319 CB THR A 23 -6.652 -5.023 2.569 1.00 0.00 C ATOM 320 OG1 THR A 23 -7.954 -5.504 2.217 1.00 0.00 O ATOM 321 CG2 THR A 23 -6.754 -3.589 3.068 1.00 0.00 C ATOM 0 H THR A 23 -4.186 -4.509 2.659 1.00 0.00 H new ATOM 0 HA THR A 23 -5.570 -6.162 1.090 1.00 0.00 H new ATOM 0 HB THR A 23 -6.240 -5.641 3.367 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.546 -5.444 2.995 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.425 -3.549 3.926 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.766 -3.235 3.363 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.145 -2.954 2.273 1.00 0.00 H new ATOM 329 N GLN A 24 -6.043 -3.089 0.062 1.00 0.00 N ATOM 330 CA GLN A 24 -6.583 -2.274 -1.020 1.00 0.00 C ATOM 331 C GLN A 24 -5.462 -1.622 -1.823 1.00 0.00 C ATOM 332 O GLN A 24 -4.329 -1.517 -1.353 1.00 0.00 O ATOM 333 CB GLN A 24 -7.516 -1.199 -0.459 1.00 0.00 C ATOM 334 CG GLN A 24 -8.813 -1.755 0.108 1.00 0.00 C ATOM 335 CD GLN A 24 -9.800 -0.666 0.482 1.00 0.00 C ATOM 336 OE1 GLN A 24 -10.621 -0.249 -0.335 1.00 0.00 O ATOM 337 NE2 GLN A 24 -9.725 -0.200 1.724 1.00 0.00 N ATOM 0 H GLN A 24 -5.429 -2.586 0.703 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.149 -2.926 -1.685 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.994 -0.648 0.323 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.751 -0.485 -1.249 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.271 -2.419 -0.625 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.591 -2.358 0.989 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.029 -0.575 2.368 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.364 0.533 2.033 1.00 0.00 H new ATOM 346 N SER A 25 -5.786 -1.186 -3.036 1.00 0.00 N ATOM 347 CA SER A 25 -4.806 -0.548 -3.906 1.00 0.00 C ATOM 348 C SER A 25 -4.498 0.869 -3.431 1.00 0.00 C ATOM 349 O SER A 25 -3.339 1.281 -3.383 1.00 0.00 O ATOM 350 CB SER A 25 -5.317 -0.515 -5.348 1.00 0.00 C ATOM 351 OG SER A 25 -6.523 0.223 -5.444 1.00 0.00 O ATOM 0 H SER A 25 -6.720 -1.263 -3.438 1.00 0.00 H new ATOM 0 HA SER A 25 -3.887 -1.133 -3.867 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.561 -0.069 -5.995 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.480 -1.533 -5.703 1.00 0.00 H new ATOM 0 HG SER A 25 -6.828 0.231 -6.375 1.00 0.00 H new ATOM 357 N SER A 26 -5.545 1.609 -3.081 1.00 0.00 N ATOM 358 CA SER A 26 -5.388 2.981 -2.613 1.00 0.00 C ATOM 359 C SER A 26 -4.332 3.064 -1.515 1.00 0.00 C ATOM 360 O SER A 26 -3.536 4.002 -1.474 1.00 0.00 O ATOM 361 CB SER A 26 -6.722 3.521 -2.094 1.00 0.00 C ATOM 362 OG SER A 26 -7.678 3.607 -3.137 1.00 0.00 O ATOM 0 H SER A 26 -6.511 1.282 -3.113 1.00 0.00 H new ATOM 0 HA SER A 26 -5.060 3.590 -3.455 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.098 2.871 -1.304 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.572 4.506 -1.652 1.00 0.00 H new ATOM 0 HG SER A 26 -8.522 3.953 -2.779 1.00 0.00 H new ATOM 368 N SER A 27 -4.331 2.074 -0.628 1.00 0.00 N ATOM 369 CA SER A 27 -3.376 2.036 0.473 1.00 0.00 C ATOM 370 C SER A 27 -1.944 1.990 -0.051 1.00 0.00 C ATOM 371 O SER A 27 -1.040 2.598 0.524 1.00 0.00 O ATOM 372 CB SER A 27 -3.643 0.822 1.366 1.00 0.00 C ATOM 373 OG SER A 27 -2.786 0.820 2.494 1.00 0.00 O ATOM 0 H SER A 27 -4.981 1.288 -0.650 1.00 0.00 H new ATOM 0 HA SER A 27 -3.501 2.945 1.061 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.682 0.830 1.695 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.497 -0.094 0.793 1.00 0.00 H new ATOM 0 HG SER A 27 -1.964 0.332 2.279 1.00 0.00 H new ATOM 379 N LEU A 28 -1.745 1.266 -1.147 1.00 0.00 N ATOM 380 CA LEU A 28 -0.423 1.140 -1.751 1.00 0.00 C ATOM 381 C LEU A 28 0.021 2.461 -2.371 1.00 0.00 C ATOM 382 O LEU A 28 1.160 2.893 -2.192 1.00 0.00 O ATOM 383 CB LEU A 28 -0.429 0.041 -2.815 1.00 0.00 C ATOM 384 CG LEU A 28 0.683 0.113 -3.861 1.00 0.00 C ATOM 385 CD1 LEU A 28 2.049 0.059 -3.194 1.00 0.00 C ATOM 386 CD2 LEU A 28 0.537 -1.014 -4.874 1.00 0.00 C ATOM 0 H LEU A 28 -2.482 0.757 -1.635 1.00 0.00 H new ATOM 0 HA LEU A 28 0.284 0.873 -0.965 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.365 -0.924 -2.312 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.388 0.069 -3.332 1.00 0.00 H new ATOM 0 HG LEU A 28 0.597 1.063 -4.389 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.828 0.111 -3.955 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.153 0.901 -2.509 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.146 -0.874 -2.639 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.337 -0.947 -5.611 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.596 -1.974 -4.361 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.427 -0.929 -5.376 1.00 0.00 H new ATOM 398 N THR A 29 -0.888 3.101 -3.100 1.00 0.00 N ATOM 399 CA THR A 29 -0.592 4.374 -3.746 1.00 0.00 C ATOM 400 C THR A 29 -0.003 5.370 -2.753 1.00 0.00 C ATOM 401 O THR A 29 1.144 5.795 -2.891 1.00 0.00 O ATOM 402 CB THR A 29 -1.852 4.986 -4.385 1.00 0.00 C ATOM 403 OG1 THR A 29 -2.372 4.104 -5.386 1.00 0.00 O ATOM 404 CG2 THR A 29 -1.540 6.339 -5.007 1.00 0.00 C ATOM 0 H THR A 29 -1.836 2.758 -3.258 1.00 0.00 H new ATOM 0 HA THR A 29 0.139 4.170 -4.528 1.00 0.00 H new ATOM 0 HB THR A 29 -2.598 5.126 -3.602 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.174 4.500 -5.786 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.445 6.752 -5.452 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.172 7.017 -4.237 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.779 6.218 -5.778 1.00 0.00 H new ATOM 412 N VAL A 30 -0.796 5.739 -1.752 1.00 0.00 N ATOM 413 CA VAL A 30 -0.353 6.685 -0.735 1.00 0.00 C ATOM 414 C VAL A 30 0.945 6.222 -0.083 1.00 0.00 C ATOM 415 O VAL A 30 1.707 7.029 0.451 1.00 0.00 O ATOM 416 CB VAL A 30 -1.422 6.878 0.356 1.00 0.00 C ATOM 417 CG1 VAL A 30 -1.668 5.574 1.100 1.00 0.00 C ATOM 418 CG2 VAL A 30 -1.008 7.981 1.319 1.00 0.00 C ATOM 0 H VAL A 30 -1.748 5.397 -1.624 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.184 7.636 -1.240 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.355 7.177 -0.123 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.426 5.730 1.867 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.013 4.814 0.398 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.741 5.242 1.568 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.775 8.104 2.083 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.063 7.715 1.793 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.889 8.916 0.772 1.00 0.00 H new ATOM 428 N HIS A 31 1.192 4.917 -0.130 1.00 0.00 N ATOM 429 CA HIS A 31 2.399 4.345 0.456 1.00 0.00 C ATOM 430 C HIS A 31 3.602 4.563 -0.457 1.00 0.00 C ATOM 431 O HIS A 31 4.744 4.589 0.001 1.00 0.00 O ATOM 432 CB HIS A 31 2.207 2.851 0.718 1.00 0.00 C ATOM 433 CG HIS A 31 3.482 2.066 0.670 1.00 0.00 C ATOM 434 ND1 HIS A 31 4.151 1.648 1.800 1.00 0.00 N ATOM 435 CD2 HIS A 31 4.208 1.621 -0.382 1.00 0.00 C ATOM 436 CE1 HIS A 31 5.235 0.981 1.446 1.00 0.00 C ATOM 437 NE2 HIS A 31 5.293 0.950 0.127 1.00 0.00 N ATOM 0 H HIS A 31 0.572 4.235 -0.568 1.00 0.00 H new ATOM 0 HA HIS A 31 2.587 4.850 1.403 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.745 2.718 1.696 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.513 2.447 -0.020 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.855 1.826 2.760 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.977 1.766 -1.427 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.952 0.537 2.121 1.00 0.00 H new ATOM 445 N GLN A 32 3.336 4.719 -1.750 1.00 0.00 N ATOM 446 CA GLN A 32 4.397 4.934 -2.727 1.00 0.00 C ATOM 447 C GLN A 32 5.012 6.320 -2.568 1.00 0.00 C ATOM 448 O GLN A 32 6.197 6.519 -2.838 1.00 0.00 O ATOM 449 CB GLN A 32 3.854 4.764 -4.147 1.00 0.00 C ATOM 450 CG GLN A 32 4.883 4.232 -5.132 1.00 0.00 C ATOM 451 CD GLN A 32 4.856 2.720 -5.245 1.00 0.00 C ATOM 452 OE1 GLN A 32 5.001 2.165 -6.334 1.00 0.00 O ATOM 453 NE2 GLN A 32 4.670 2.046 -4.116 1.00 0.00 N ATOM 0 H GLN A 32 2.396 4.701 -2.145 1.00 0.00 H new ATOM 0 HA GLN A 32 5.174 4.190 -2.551 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.002 4.085 -4.122 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.485 5.726 -4.504 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.701 4.669 -6.114 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.878 4.552 -4.821 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.554 2.548 -3.236 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.643 1.026 -4.129 1.00 0.00 H new ATOM 462 N ARG A 33 4.200 7.275 -2.128 1.00 0.00 N ATOM 463 CA ARG A 33 4.664 8.644 -1.934 1.00 0.00 C ATOM 464 C ARG A 33 5.884 8.680 -1.019 1.00 0.00 C ATOM 465 O ARG A 33 6.755 9.539 -1.163 1.00 0.00 O ATOM 466 CB ARG A 33 3.545 9.505 -1.345 1.00 0.00 C ATOM 467 CG ARG A 33 2.286 9.535 -2.196 1.00 0.00 C ATOM 468 CD ARG A 33 1.042 9.730 -1.344 1.00 0.00 C ATOM 469 NE ARG A 33 0.948 11.087 -0.813 1.00 0.00 N ATOM 470 CZ ARG A 33 0.437 12.108 -1.492 1.00 0.00 C ATOM 471 NH1 ARG A 33 -0.024 11.926 -2.721 1.00 0.00 N ATOM 472 NH2 ARG A 33 0.387 13.314 -0.940 1.00 0.00 N ATOM 0 H ARG A 33 3.217 7.126 -1.899 1.00 0.00 H new ATOM 0 HA ARG A 33 4.949 9.046 -2.906 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.294 9.130 -0.353 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.911 10.524 -1.217 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.358 10.341 -2.926 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.202 8.604 -2.756 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.156 9.512 -1.941 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.053 9.018 -0.519 1.00 0.00 H new ATOM 0 HE ARG A 33 1.294 11.260 0.131 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.013 11.000 -3.148 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.416 12.712 -3.240 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.741 13.457 0.006 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.005 14.098 -1.462 1.00 0.00 H new ATOM 486 N ILE A 34 5.939 7.743 -0.078 1.00 0.00 N ATOM 487 CA ILE A 34 7.053 7.667 0.859 1.00 0.00 C ATOM 488 C ILE A 34 8.371 7.430 0.130 1.00 0.00 C ATOM 489 O ILE A 34 9.379 8.074 0.421 1.00 0.00 O ATOM 490 CB ILE A 34 6.842 6.546 1.894 1.00 0.00 C ATOM 491 CG1 ILE A 34 5.676 6.892 2.822 1.00 0.00 C ATOM 492 CG2 ILE A 34 8.115 6.320 2.696 1.00 0.00 C ATOM 493 CD1 ILE A 34 4.337 6.401 2.318 1.00 0.00 C ATOM 0 H ILE A 34 5.225 7.026 0.056 1.00 0.00 H new ATOM 0 HA ILE A 34 7.095 8.625 1.377 1.00 0.00 H new ATOM 0 HB ILE A 34 6.600 5.624 1.365 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.865 6.462 3.806 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.633 7.974 2.950 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.950 5.525 3.423 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.923 6.034 2.023 1.00 0.00 H new ATOM 0 HG23 ILE A 34 8.385 7.239 3.217 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.557 6.682 3.026 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.126 6.851 1.348 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.362 5.316 2.217 1.00 0.00 H new ATOM 505 N HIS A 35 8.355 6.501 -0.821 1.00 0.00 N ATOM 506 CA HIS A 35 9.549 6.180 -1.595 1.00 0.00 C ATOM 507 C HIS A 35 9.841 7.270 -2.622 1.00 0.00 C ATOM 508 O HIS A 35 10.994 7.504 -2.985 1.00 0.00 O ATOM 509 CB HIS A 35 9.380 4.833 -2.298 1.00 0.00 C ATOM 510 CG HIS A 35 8.991 3.720 -1.375 1.00 0.00 C ATOM 511 ND1 HIS A 35 9.733 3.367 -0.268 1.00 0.00 N ATOM 512 CD2 HIS A 35 7.930 2.880 -1.398 1.00 0.00 C ATOM 513 CE1 HIS A 35 9.146 2.357 0.350 1.00 0.00 C ATOM 514 NE2 HIS A 35 8.049 2.043 -0.316 1.00 0.00 N ATOM 0 H HIS A 35 7.529 5.958 -1.074 1.00 0.00 H new ATOM 0 HA HIS A 35 10.392 6.119 -0.907 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.622 4.931 -3.075 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.314 4.572 -2.795 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.137 2.870 -2.131 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.502 1.871 1.246 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.397 1.300 -0.067 1.00 0.00 H new ATOM 522 N THR A 36 8.788 7.935 -3.088 1.00 0.00 N ATOM 523 CA THR A 36 8.931 8.999 -4.074 1.00 0.00 C ATOM 524 C THR A 36 9.078 10.358 -3.399 1.00 0.00 C ATOM 525 O THR A 36 8.625 11.374 -3.923 1.00 0.00 O ATOM 526 CB THR A 36 7.725 9.042 -5.032 1.00 0.00 C ATOM 527 OG1 THR A 36 6.581 9.575 -4.355 1.00 0.00 O ATOM 528 CG2 THR A 36 7.406 7.652 -5.562 1.00 0.00 C ATOM 0 H THR A 36 7.827 7.755 -2.798 1.00 0.00 H new ATOM 0 HA THR A 36 9.833 8.781 -4.646 1.00 0.00 H new ATOM 0 HB THR A 36 7.980 9.685 -5.874 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.819 9.601 -4.971 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.551 7.707 -6.236 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.269 7.261 -6.101 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.169 6.990 -4.729 1.00 0.00 H new