USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 172 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 -150:sc= 0.0777 USER MOD Set 1.2: A 18 CYS SG : rot 160:sc= -1.2 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.457 K(o=-1.6,f=-4.7) USER MOD Set 2.1: A 26 SER OG : rot 180:sc= -0.0324 USER MOD Set 2.2: A 27 ASN : amide:sc=-0.00206 X(o=-0.034,f=-0.52) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 165:sc= -0.0113 (180deg=-0.171) USER MOD Single : A 23 ASN : amide:sc= 0.0986 K(o=0.099,f=-3.1!) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.789 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.902 K(o=-0.9,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.154 -10.448 1.217 1.00 0.00 N ATOM 103 CA LYS A 11 -5.641 -9.194 0.653 1.00 0.00 C ATOM 104 C LYS A 11 -5.158 -9.019 -0.783 1.00 0.00 C ATOM 105 O LYS A 11 -4.130 -9.562 -1.188 1.00 0.00 O ATOM 106 CB LYS A 11 -5.174 -8.012 1.507 1.00 0.00 C ATOM 107 CG LYS A 11 -6.148 -7.638 2.611 1.00 0.00 C ATOM 108 CD LYS A 11 -6.233 -8.724 3.671 1.00 0.00 C ATOM 109 CE LYS A 11 -7.329 -9.729 3.351 1.00 0.00 C ATOM 110 NZ LYS A 11 -7.387 -10.825 4.358 1.00 0.00 N ATOM 0 HA LYS A 11 -6.731 -9.225 0.650 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.209 -8.255 1.952 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.019 -7.147 0.862 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.834 -6.702 3.072 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.136 -7.467 2.183 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.275 -9.239 3.744 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.426 -8.271 4.643 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.291 -9.218 3.314 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.156 -10.153 2.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.146 -11.489 4.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.477 -11.329 4.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.578 -10.423 5.298 1.00 0.00 H new ATOM 124 N PRO A 12 -5.915 -8.243 -1.572 1.00 0.00 N ATOM 125 CA PRO A 12 -5.582 -7.977 -2.975 1.00 0.00 C ATOM 126 C PRO A 12 -4.349 -7.092 -3.121 1.00 0.00 C ATOM 127 O PRO A 12 -3.633 -7.168 -4.119 1.00 0.00 O ATOM 128 CB PRO A 12 -6.824 -7.255 -3.504 1.00 0.00 C ATOM 129 CG PRO A 12 -7.440 -6.630 -2.300 1.00 0.00 C ATOM 130 CD PRO A 12 -7.153 -7.564 -1.156 1.00 0.00 C ATOM 0 HA PRO A 12 -5.341 -8.892 -3.517 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.559 -6.504 -4.248 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.512 -7.951 -3.985 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.017 -5.643 -2.113 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.513 -6.497 -2.435 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.019 -7.023 -0.219 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.967 -8.272 -1.001 1.00 0.00 H new ATOM 138 N PHE A 13 -4.107 -6.253 -2.119 1.00 0.00 N ATOM 139 CA PHE A 13 -2.960 -5.353 -2.136 1.00 0.00 C ATOM 140 C PHE A 13 -1.966 -5.717 -1.037 1.00 0.00 C ATOM 141 O PHE A 13 -2.326 -5.801 0.136 1.00 0.00 O ATOM 142 CB PHE A 13 -3.419 -3.904 -1.964 1.00 0.00 C ATOM 143 CG PHE A 13 -4.568 -3.529 -2.856 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.352 -3.195 -4.183 1.00 0.00 C ATOM 145 CD2 PHE A 13 -5.865 -3.510 -2.367 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.407 -2.850 -5.006 1.00 0.00 C ATOM 147 CE2 PHE A 13 -6.924 -3.167 -3.185 1.00 0.00 C ATOM 148 CZ PHE A 13 -6.695 -2.835 -4.507 1.00 0.00 C ATOM 0 H PHE A 13 -4.690 -6.178 -1.285 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.463 -5.457 -3.100 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.708 -3.744 -0.925 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.580 -3.239 -2.167 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.347 -3.204 -4.579 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.050 -3.766 -1.334 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.225 -2.592 -6.039 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.930 -3.158 -2.792 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.521 -2.565 -5.148 1.00 0.00 H new ATOM 158 N GLU A 14 -0.713 -5.933 -1.428 1.00 0.00 N ATOM 159 CA GLU A 14 0.332 -6.289 -0.477 1.00 0.00 C ATOM 160 C GLU A 14 1.590 -5.458 -0.713 1.00 0.00 C ATOM 161 O GLU A 14 1.975 -5.205 -1.855 1.00 0.00 O ATOM 162 CB GLU A 14 0.665 -7.779 -0.585 1.00 0.00 C ATOM 163 CG GLU A 14 1.159 -8.389 0.716 1.00 0.00 C ATOM 164 CD GLU A 14 0.032 -8.947 1.563 1.00 0.00 C ATOM 165 OE1 GLU A 14 -1.140 -8.619 1.283 1.00 0.00 O ATOM 166 OE2 GLU A 14 0.323 -9.712 2.507 1.00 0.00 O ATOM 0 H GLU A 14 -0.398 -5.867 -2.396 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.039 -6.078 0.526 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.223 -8.318 -0.915 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.426 -7.918 -1.353 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.869 -9.185 0.493 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.697 -7.632 1.287 1.00 0.00 H new ATOM 173 N CYS A 15 2.225 -5.035 0.375 1.00 0.00 N ATOM 174 CA CYS A 15 3.438 -4.231 0.288 1.00 0.00 C ATOM 175 C CYS A 15 4.585 -5.039 -0.311 1.00 0.00 C ATOM 176 O CYS A 15 4.478 -6.253 -0.485 1.00 0.00 O ATOM 177 CB CYS A 15 3.833 -3.715 1.673 1.00 0.00 C ATOM 178 SG CYS A 15 4.846 -2.201 1.642 1.00 0.00 S ATOM 0 H CYS A 15 1.920 -5.236 1.327 1.00 0.00 H new ATOM 0 HA CYS A 15 3.235 -3.382 -0.365 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.928 -3.522 2.249 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.383 -4.497 2.197 1.00 0.00 H new ATOM 0 HG CYS A 15 5.631 -2.183 2.678 1.00 0.00 H new ATOM 183 N SER A 16 5.682 -4.358 -0.625 1.00 0.00 N ATOM 184 CA SER A 16 6.848 -5.011 -1.208 1.00 0.00 C ATOM 185 C SER A 16 7.993 -5.078 -0.203 1.00 0.00 C ATOM 186 O SER A 16 8.827 -5.981 -0.255 1.00 0.00 O ATOM 187 CB SER A 16 7.301 -4.266 -2.466 1.00 0.00 C ATOM 188 OG SER A 16 7.784 -2.973 -2.146 1.00 0.00 O ATOM 0 H SER A 16 5.788 -3.353 -0.485 1.00 0.00 H new ATOM 0 HA SER A 16 6.566 -6.028 -1.479 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.083 -4.836 -2.968 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.468 -4.184 -3.164 1.00 0.00 H new ATOM 0 HG SER A 16 8.069 -2.518 -2.966 1.00 0.00 H new ATOM 194 N GLU A 17 8.026 -4.114 0.712 1.00 0.00 N ATOM 195 CA GLU A 17 9.069 -4.062 1.729 1.00 0.00 C ATOM 196 C GLU A 17 8.740 -4.993 2.893 1.00 0.00 C ATOM 197 O GLU A 17 9.437 -5.980 3.130 1.00 0.00 O ATOM 198 CB GLU A 17 9.244 -2.631 2.240 1.00 0.00 C ATOM 199 CG GLU A 17 10.049 -1.745 1.304 1.00 0.00 C ATOM 200 CD GLU A 17 11.544 -1.969 1.430 1.00 0.00 C ATOM 201 OE1 GLU A 17 12.072 -2.850 0.720 1.00 0.00 O ATOM 202 OE2 GLU A 17 12.184 -1.264 2.237 1.00 0.00 O ATOM 0 H GLU A 17 7.343 -3.359 0.769 1.00 0.00 H new ATOM 0 HA GLU A 17 10.002 -4.393 1.273 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.261 -2.186 2.392 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.735 -2.659 3.213 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.742 -1.936 0.276 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.823 -0.700 1.515 1.00 0.00 H new ATOM 209 N CYS A 18 7.675 -4.670 3.618 1.00 0.00 N ATOM 210 CA CYS A 18 7.252 -5.474 4.759 1.00 0.00 C ATOM 211 C CYS A 18 6.250 -6.542 4.330 1.00 0.00 C ATOM 212 O CYS A 18 6.015 -7.511 5.051 1.00 0.00 O ATOM 213 CB CYS A 18 6.634 -4.582 5.837 1.00 0.00 C ATOM 214 SG CYS A 18 5.143 -3.686 5.296 1.00 0.00 S ATOM 0 H CYS A 18 7.088 -3.856 3.436 1.00 0.00 H new ATOM 0 HA CYS A 18 8.132 -5.970 5.169 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.382 -5.196 6.701 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.380 -3.859 6.167 1.00 0.00 H new ATOM 0 HG CYS A 18 4.460 -3.311 6.337 1.00 0.00 H new ATOM 219 N GLN A 19 5.665 -6.356 3.151 1.00 0.00 N ATOM 220 CA GLN A 19 4.688 -7.304 2.627 1.00 0.00 C ATOM 221 C GLN A 19 3.426 -7.314 3.482 1.00 0.00 C ATOM 222 O GLN A 19 2.872 -8.373 3.779 1.00 0.00 O ATOM 223 CB GLN A 19 5.289 -8.709 2.567 1.00 0.00 C ATOM 224 CG GLN A 19 6.636 -8.765 1.864 1.00 0.00 C ATOM 225 CD GLN A 19 6.881 -10.094 1.178 1.00 0.00 C ATOM 226 OE1 GLN A 19 7.302 -11.063 1.809 1.00 0.00 O ATOM 227 NE2 GLN A 19 6.617 -10.146 -0.123 1.00 0.00 N ATOM 0 H GLN A 19 5.850 -5.559 2.541 1.00 0.00 H new ATOM 0 HA GLN A 19 4.419 -6.989 1.619 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.402 -9.090 3.582 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.592 -9.371 2.053 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.690 -7.964 1.126 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.428 -8.584 2.590 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.269 -9.318 -0.606 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.762 -11.014 -0.639 1.00 0.00 H new ATOM 236 N LYS A 20 2.975 -6.128 3.878 1.00 0.00 N ATOM 237 CA LYS A 20 1.778 -5.999 4.699 1.00 0.00 C ATOM 238 C LYS A 20 0.518 -6.129 3.849 1.00 0.00 C ATOM 239 O LYS A 20 0.510 -5.763 2.674 1.00 0.00 O ATOM 240 CB LYS A 20 1.777 -4.653 5.428 1.00 0.00 C ATOM 241 CG LYS A 20 0.719 -4.550 6.513 1.00 0.00 C ATOM 242 CD LYS A 20 1.249 -5.023 7.856 1.00 0.00 C ATOM 243 CE LYS A 20 0.126 -5.216 8.863 1.00 0.00 C ATOM 244 NZ LYS A 20 -0.714 -6.402 8.537 1.00 0.00 N ATOM 0 H LYS A 20 3.422 -5.242 3.643 1.00 0.00 H new ATOM 0 HA LYS A 20 1.784 -6.804 5.434 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.759 -4.489 5.873 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.619 -3.856 4.701 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.382 -3.517 6.597 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.149 -5.146 6.233 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.787 -5.962 7.725 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.964 -4.297 8.242 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.549 -5.334 9.861 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.499 -4.323 8.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.297 -6.651 9.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.332 -6.179 7.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.100 -7.205 8.291 1.00 0.00 H new ATOM 258 N ALA A 21 -0.545 -6.652 4.451 1.00 0.00 N ATOM 259 CA ALA A 21 -1.811 -6.827 3.750 1.00 0.00 C ATOM 260 C ALA A 21 -2.720 -5.618 3.947 1.00 0.00 C ATOM 261 O ALA A 21 -2.923 -5.159 5.071 1.00 0.00 O ATOM 262 CB ALA A 21 -2.506 -8.095 4.223 1.00 0.00 C ATOM 0 H ALA A 21 -0.555 -6.962 5.423 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.598 -6.919 2.685 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.450 -8.213 3.691 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.868 -8.956 4.024 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.699 -8.026 5.294 1.00 0.00 H new ATOM 268 N PHE A 22 -3.264 -5.107 2.847 1.00 0.00 N ATOM 269 CA PHE A 22 -4.150 -3.950 2.900 1.00 0.00 C ATOM 270 C PHE A 22 -5.467 -4.241 2.187 1.00 0.00 C ATOM 271 O PHE A 22 -5.513 -5.028 1.243 1.00 0.00 O ATOM 272 CB PHE A 22 -3.472 -2.733 2.266 1.00 0.00 C ATOM 273 CG PHE A 22 -2.411 -2.118 3.134 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.754 -1.283 4.184 1.00 0.00 C ATOM 275 CD2 PHE A 22 -1.070 -2.376 2.898 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.780 -0.716 4.984 1.00 0.00 C ATOM 277 CE2 PHE A 22 -0.092 -1.813 3.695 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.447 -0.981 4.739 1.00 0.00 C ATOM 0 H PHE A 22 -3.107 -5.476 1.909 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.364 -3.734 3.947 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.027 -3.029 1.316 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.229 -1.981 2.043 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.795 -1.072 4.380 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.786 -3.024 2.082 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.061 -0.066 5.800 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.950 -2.023 3.502 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.316 -0.539 5.362 1.00 0.00 H new ATOM 288 N ASN A 23 -6.536 -3.600 2.648 1.00 0.00 N ATOM 289 CA ASN A 23 -7.855 -3.790 2.056 1.00 0.00 C ATOM 290 C ASN A 23 -8.051 -2.869 0.855 1.00 0.00 C ATOM 291 O ASN A 23 -8.478 -3.306 -0.214 1.00 0.00 O ATOM 292 CB ASN A 23 -8.947 -3.529 3.096 1.00 0.00 C ATOM 293 CG ASN A 23 -8.539 -3.978 4.486 1.00 0.00 C ATOM 294 OD1 ASN A 23 -7.618 -3.423 5.085 1.00 0.00 O ATOM 295 ND2 ASN A 23 -9.226 -4.989 5.006 1.00 0.00 N ATOM 0 H ASN A 23 -6.515 -2.945 3.429 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.926 -4.823 1.715 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.180 -2.464 3.115 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.858 -4.050 2.801 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.998 -5.335 5.938 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -9.982 -5.419 4.473 1.00 0.00 H new ATOM 302 N THR A 24 -7.736 -1.591 1.039 1.00 0.00 N ATOM 303 CA THR A 24 -7.877 -0.607 -0.027 1.00 0.00 C ATOM 304 C THR A 24 -6.516 -0.180 -0.565 1.00 0.00 C ATOM 305 O THR A 24 -5.490 -0.373 0.088 1.00 0.00 O ATOM 306 CB THR A 24 -8.639 0.641 0.457 1.00 0.00 C ATOM 307 OG1 THR A 24 -7.953 1.235 1.565 1.00 0.00 O ATOM 308 CG2 THR A 24 -10.060 0.282 0.867 1.00 0.00 C ATOM 0 H THR A 24 -7.381 -1.213 1.917 1.00 0.00 H new ATOM 0 HA THR A 24 -8.446 -1.085 -0.824 1.00 0.00 H new ATOM 0 HB THR A 24 -8.684 1.354 -0.366 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.443 2.029 1.866 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.579 1.179 1.205 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.589 -0.143 0.014 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.032 -0.448 1.676 1.00 0.00 H new ATOM 316 N LYS A 25 -6.513 0.401 -1.760 1.00 0.00 N ATOM 317 CA LYS A 25 -5.278 0.858 -2.386 1.00 0.00 C ATOM 318 C LYS A 25 -4.755 2.117 -1.702 1.00 0.00 C ATOM 319 O LYS A 25 -3.629 2.144 -1.207 1.00 0.00 O ATOM 320 CB LYS A 25 -5.508 1.131 -3.874 1.00 0.00 C ATOM 321 CG LYS A 25 -4.236 1.469 -4.634 1.00 0.00 C ATOM 322 CD LYS A 25 -3.575 0.223 -5.198 1.00 0.00 C ATOM 323 CE LYS A 25 -2.065 0.382 -5.281 1.00 0.00 C ATOM 324 NZ LYS A 25 -1.638 0.950 -6.590 1.00 0.00 N ATOM 0 H LYS A 25 -7.353 0.567 -2.315 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.532 0.071 -2.278 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.971 0.255 -4.328 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.214 1.955 -3.979 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.469 2.158 -5.446 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.540 1.982 -3.970 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.818 -0.635 -4.570 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.975 0.015 -6.190 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.723 1.031 -4.475 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.589 -0.587 -5.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.602 1.043 -6.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.942 0.318 -7.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.072 1.886 -6.720 1.00 0.00 H new ATOM 338 N SER A 26 -5.580 3.159 -1.679 1.00 0.00 N ATOM 339 CA SER A 26 -5.199 4.422 -1.058 1.00 0.00 C ATOM 340 C SER A 26 -4.502 4.183 0.278 1.00 0.00 C ATOM 341 O SER A 26 -3.425 4.719 0.533 1.00 0.00 O ATOM 342 CB SER A 26 -6.432 5.306 -0.852 1.00 0.00 C ATOM 343 OG SER A 26 -7.425 4.628 -0.102 1.00 0.00 O ATOM 0 H SER A 26 -6.516 3.153 -2.083 1.00 0.00 H new ATOM 0 HA SER A 26 -4.503 4.931 -1.725 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.145 6.222 -0.336 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.839 5.599 -1.820 1.00 0.00 H new ATOM 0 HG SER A 26 -8.201 5.214 0.018 1.00 0.00 H new ATOM 349 N ASN A 27 -5.126 3.372 1.126 1.00 0.00 N ATOM 350 CA ASN A 27 -4.567 3.061 2.437 1.00 0.00 C ATOM 351 C ASN A 27 -3.156 2.495 2.306 1.00 0.00 C ATOM 352 O ASN A 27 -2.243 2.900 3.027 1.00 0.00 O ATOM 353 CB ASN A 27 -5.463 2.063 3.173 1.00 0.00 C ATOM 354 CG ASN A 27 -6.605 2.742 3.905 1.00 0.00 C ATOM 355 OD1 ASN A 27 -7.144 3.747 3.441 1.00 0.00 O ATOM 356 ND2 ASN A 27 -6.978 2.194 5.055 1.00 0.00 N ATOM 0 H ASN A 27 -6.018 2.919 0.929 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.517 3.986 3.012 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.868 1.347 2.458 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.863 1.497 3.886 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.740 2.606 5.593 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.502 1.361 5.401 1.00 0.00 H new ATOM 363 N LEU A 28 -2.985 1.556 1.381 1.00 0.00 N ATOM 364 CA LEU A 28 -1.686 0.934 1.154 1.00 0.00 C ATOM 365 C LEU A 28 -0.669 1.960 0.664 1.00 0.00 C ATOM 366 O LEU A 28 0.436 2.058 1.200 1.00 0.00 O ATOM 367 CB LEU A 28 -1.813 -0.202 0.137 1.00 0.00 C ATOM 368 CG LEU A 28 -0.511 -0.663 -0.520 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.414 -1.289 0.511 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.801 -1.645 -1.646 1.00 0.00 C ATOM 0 H LEU A 28 -3.730 1.209 0.777 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.335 0.527 2.102 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.269 -1.058 0.634 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.500 0.115 -0.648 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.012 0.208 -0.944 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.335 -1.611 0.025 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.648 -0.556 1.283 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.077 -2.150 0.965 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.137 -1.963 -2.102 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.322 -2.514 -1.245 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.425 -1.162 -2.398 1.00 0.00 H new ATOM 382 N ILE A 29 -1.050 2.722 -0.355 1.00 0.00 N ATOM 383 CA ILE A 29 -0.172 3.743 -0.914 1.00 0.00 C ATOM 384 C ILE A 29 0.367 4.663 0.176 1.00 0.00 C ATOM 385 O ILE A 29 1.563 4.950 0.226 1.00 0.00 O ATOM 386 CB ILE A 29 -0.900 4.592 -1.973 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.432 3.700 -3.097 1.00 0.00 C ATOM 388 CG2 ILE A 29 0.033 5.656 -2.532 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.432 4.392 -3.996 1.00 0.00 C ATOM 0 H ILE A 29 -1.960 2.652 -0.810 1.00 0.00 H new ATOM 0 HA ILE A 29 0.659 3.220 -1.387 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.746 5.090 -1.498 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.594 3.351 -3.700 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.899 2.818 -2.659 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.496 6.248 -3.279 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.368 6.307 -1.724 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.896 5.177 -2.994 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.766 3.700 -4.769 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.288 4.717 -3.405 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.963 5.259 -4.462 1.00 0.00 H new ATOM 401 N VAL A 30 -0.524 5.120 1.050 1.00 0.00 N ATOM 402 CA VAL A 30 -0.138 6.006 2.142 1.00 0.00 C ATOM 403 C VAL A 30 0.882 5.337 3.057 1.00 0.00 C ATOM 404 O VAL A 30 1.682 6.009 3.709 1.00 0.00 O ATOM 405 CB VAL A 30 -1.360 6.431 2.979 1.00 0.00 C ATOM 406 CG1 VAL A 30 -0.921 7.225 4.200 1.00 0.00 C ATOM 407 CG2 VAL A 30 -2.332 7.236 2.130 1.00 0.00 C ATOM 0 H VAL A 30 -1.518 4.891 1.023 1.00 0.00 H new ATOM 0 HA VAL A 30 0.309 6.891 1.689 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.872 5.533 3.325 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.797 7.516 4.779 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.266 6.610 4.818 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.384 8.118 3.880 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.189 7.528 2.737 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.833 8.129 1.753 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.671 6.629 1.291 1.00 0.00 H new ATOM 417 N HIS A 31 0.849 4.009 3.100 1.00 0.00 N ATOM 418 CA HIS A 31 1.773 3.248 3.935 1.00 0.00 C ATOM 419 C HIS A 31 3.142 3.140 3.270 1.00 0.00 C ATOM 420 O HIS A 31 4.149 3.572 3.830 1.00 0.00 O ATOM 421 CB HIS A 31 1.214 1.852 4.208 1.00 0.00 C ATOM 422 CG HIS A 31 2.269 0.833 4.513 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.823 0.676 5.766 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.870 -0.084 3.719 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.721 -0.293 5.729 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.768 -0.770 4.499 1.00 0.00 N ATOM 0 H HIS A 31 0.193 3.438 2.567 1.00 0.00 H new ATOM 0 HA HIS A 31 1.889 3.776 4.881 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.519 1.905 5.046 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.642 1.522 3.340 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.679 -0.246 2.668 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.315 -0.636 6.563 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.374 -1.526 4.180 1.00 0.00 H new ATOM 434 N GLN A 32 3.170 2.559 2.075 1.00 0.00 N ATOM 435 CA GLN A 32 4.416 2.393 1.336 1.00 0.00 C ATOM 436 C GLN A 32 5.360 3.564 1.590 1.00 0.00 C ATOM 437 O GLN A 32 6.550 3.372 1.837 1.00 0.00 O ATOM 438 CB GLN A 32 4.132 2.267 -0.162 1.00 0.00 C ATOM 439 CG GLN A 32 3.476 0.951 -0.548 1.00 0.00 C ATOM 440 CD GLN A 32 2.821 1.004 -1.914 1.00 0.00 C ATOM 441 OE1 GLN A 32 2.340 2.052 -2.344 1.00 0.00 O ATOM 442 NE2 GLN A 32 2.799 -0.130 -2.604 1.00 0.00 N ATOM 0 H GLN A 32 2.345 2.196 1.598 1.00 0.00 H new ATOM 0 HA GLN A 32 4.897 1.480 1.686 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.487 3.089 -0.472 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.068 2.372 -0.711 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.225 0.160 -0.539 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.727 0.690 0.200 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.210 -0.976 -2.209 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.371 -0.156 -3.530 1.00 0.00 H new