USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=5 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 -160:sc= -0.109 USER MOD Set 1.2: A 18 CYS SG : rot 160:sc= -0.879 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.264 K(o=-1.3,f=-5.8!) USER MOD Set 2.1: A 24 THR OG1 : rot -170:sc=-0.00636 USER MOD Set 2.2: A 27 ASN : amide:sc= 0 X(o=-0.0064,f=-0.0064) 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= -0.295 X(o=-0.3,f=-0.054) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.425 -10.634 1.180 1.00 0.00 N ATOM 103 CA LYS A 11 -5.672 -9.256 0.775 1.00 0.00 C ATOM 104 C LYS A 11 -5.227 -9.024 -0.666 1.00 0.00 C ATOM 105 O LYS A 11 -4.229 -9.575 -1.129 1.00 0.00 O ATOM 106 CB LYS A 11 -4.940 -8.289 1.708 1.00 0.00 C ATOM 107 CG LYS A 11 -5.697 -7.990 2.990 1.00 0.00 C ATOM 108 CD LYS A 11 -5.855 -9.235 3.847 1.00 0.00 C ATOM 109 CE LYS A 11 -6.660 -8.947 5.105 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.839 -8.269 6.146 1.00 0.00 N ATOM 0 HA LYS A 11 -6.744 -9.072 0.840 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.966 -8.708 1.961 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.757 -7.354 1.178 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.168 -7.223 3.555 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.680 -7.587 2.748 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.349 -10.016 3.269 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.871 -9.616 4.122 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.516 -8.321 4.853 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.055 -9.881 5.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.424 -8.090 6.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.036 -8.877 6.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.483 -7.366 5.773 1.00 0.00 H new ATOM 124 N PRO A 12 -5.983 -8.187 -1.392 1.00 0.00 N ATOM 125 CA PRO A 12 -5.684 -7.861 -2.790 1.00 0.00 C ATOM 126 C PRO A 12 -4.430 -7.006 -2.931 1.00 0.00 C ATOM 127 O PRO A 12 -3.641 -7.191 -3.858 1.00 0.00 O ATOM 128 CB PRO A 12 -6.919 -7.078 -3.244 1.00 0.00 C ATOM 129 CG PRO A 12 -7.480 -6.497 -1.992 1.00 0.00 C ATOM 130 CD PRO A 12 -7.188 -7.494 -0.905 1.00 0.00 C ATOM 0 HA PRO A 12 -5.487 -8.754 -3.383 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.653 -6.298 -3.958 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.641 -7.729 -3.737 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.023 -5.533 -1.770 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.552 -6.327 -2.087 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.010 -7.004 0.052 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.018 -8.185 -0.760 1.00 0.00 H new ATOM 138 N PHE A 13 -4.251 -6.070 -2.005 1.00 0.00 N ATOM 139 CA PHE A 13 -3.092 -5.185 -2.026 1.00 0.00 C ATOM 140 C PHE A 13 -2.124 -5.529 -0.897 1.00 0.00 C ATOM 141 O PHE A 13 -2.525 -5.656 0.259 1.00 0.00 O ATOM 142 CB PHE A 13 -3.535 -3.726 -1.906 1.00 0.00 C ATOM 143 CG PHE A 13 -4.706 -3.381 -2.781 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.522 -3.073 -4.119 1.00 0.00 C ATOM 145 CD2 PHE A 13 -5.992 -3.365 -2.265 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.598 -2.756 -4.927 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.072 -3.049 -3.068 1.00 0.00 C ATOM 148 CZ PHE A 13 -6.874 -2.743 -4.400 1.00 0.00 C ATOM 0 H PHE A 13 -4.894 -5.905 -1.230 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.578 -5.324 -2.977 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.794 -3.517 -0.868 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.697 -3.078 -2.162 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.526 -3.081 -4.536 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.152 -3.602 -1.224 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.441 -2.519 -5.969 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.070 -3.041 -2.654 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.716 -2.494 -5.029 1.00 0.00 H new ATOM 158 N GLU A 14 -0.850 -5.680 -1.243 1.00 0.00 N ATOM 159 CA GLU A 14 0.175 -6.010 -0.260 1.00 0.00 C ATOM 160 C GLU A 14 1.444 -5.200 -0.502 1.00 0.00 C ATOM 161 O GLU A 14 1.879 -5.031 -1.642 1.00 0.00 O ATOM 162 CB GLU A 14 0.495 -7.506 -0.307 1.00 0.00 C ATOM 163 CG GLU A 14 1.500 -7.947 0.744 1.00 0.00 C ATOM 164 CD GLU A 14 1.635 -9.455 0.825 1.00 0.00 C ATOM 165 OE1 GLU A 14 0.595 -10.145 0.821 1.00 0.00 O ATOM 166 OE2 GLU A 14 2.782 -9.944 0.893 1.00 0.00 O ATOM 0 H GLU A 14 -0.503 -5.579 -2.197 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.212 -5.759 0.728 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.428 -8.071 -0.175 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.882 -7.755 -1.295 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.473 -7.511 0.517 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.196 -7.560 1.717 1.00 0.00 H new ATOM 173 N CYS A 15 2.035 -4.699 0.578 1.00 0.00 N ATOM 174 CA CYS A 15 3.254 -3.904 0.484 1.00 0.00 C ATOM 175 C CYS A 15 4.334 -4.654 -0.290 1.00 0.00 C ATOM 176 O CYS A 15 4.205 -5.849 -0.556 1.00 0.00 O ATOM 177 CB CYS A 15 3.765 -3.551 1.882 1.00 0.00 C ATOM 178 SG CYS A 15 4.665 -1.969 1.967 1.00 0.00 S ATOM 0 H CYS A 15 1.689 -4.830 1.529 1.00 0.00 H new ATOM 0 HA CYS A 15 3.019 -2.985 -0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.919 -3.513 2.568 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.421 -4.349 2.230 1.00 0.00 H new ATOM 0 HG CYS A 15 5.404 -1.947 3.036 1.00 0.00 H new ATOM 183 N SER A 16 5.399 -3.944 -0.648 1.00 0.00 N ATOM 184 CA SER A 16 6.500 -4.541 -1.394 1.00 0.00 C ATOM 185 C SER A 16 7.717 -4.743 -0.498 1.00 0.00 C ATOM 186 O SER A 16 8.527 -5.642 -0.726 1.00 0.00 O ATOM 187 CB SER A 16 6.872 -3.658 -2.587 1.00 0.00 C ATOM 188 OG SER A 16 5.970 -3.848 -3.664 1.00 0.00 O ATOM 0 H SER A 16 5.523 -2.955 -0.433 1.00 0.00 H new ATOM 0 HA SER A 16 6.174 -5.515 -1.759 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.866 -2.611 -2.284 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.886 -3.890 -2.913 1.00 0.00 H new ATOM 0 HG SER A 16 6.229 -3.271 -4.413 1.00 0.00 H new ATOM 194 N GLU A 17 7.839 -3.901 0.524 1.00 0.00 N ATOM 195 CA GLU A 17 8.958 -3.987 1.455 1.00 0.00 C ATOM 196 C GLU A 17 8.644 -4.949 2.596 1.00 0.00 C ATOM 197 O GLU A 17 9.252 -6.013 2.712 1.00 0.00 O ATOM 198 CB GLU A 17 9.291 -2.603 2.016 1.00 0.00 C ATOM 199 CG GLU A 17 10.056 -1.719 1.045 1.00 0.00 C ATOM 200 CD GLU A 17 11.410 -2.294 0.677 1.00 0.00 C ATOM 201 OE1 GLU A 17 12.166 -2.670 1.597 1.00 0.00 O ATOM 202 OE2 GLU A 17 11.713 -2.367 -0.533 1.00 0.00 O ATOM 0 H GLU A 17 7.177 -3.152 0.728 1.00 0.00 H new ATOM 0 HA GLU A 17 9.822 -4.367 0.910 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.365 -2.102 2.297 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.879 -2.721 2.926 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.465 -1.583 0.140 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.192 -0.732 1.488 1.00 0.00 H new ATOM 209 N CYS A 18 7.689 -4.567 3.438 1.00 0.00 N ATOM 210 CA CYS A 18 7.293 -5.393 4.572 1.00 0.00 C ATOM 211 C CYS A 18 6.281 -6.453 4.145 1.00 0.00 C ATOM 212 O CYS A 18 6.030 -7.413 4.873 1.00 0.00 O ATOM 213 CB CYS A 18 6.700 -4.523 5.682 1.00 0.00 C ATOM 214 SG CYS A 18 5.111 -3.745 5.247 1.00 0.00 S ATOM 0 H CYS A 18 7.175 -3.690 3.356 1.00 0.00 H new ATOM 0 HA CYS A 18 8.182 -5.896 4.951 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.561 -5.135 6.573 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.416 -3.743 5.939 1.00 0.00 H new ATOM 0 HG CYS A 18 4.487 -3.397 6.333 1.00 0.00 H new ATOM 219 N GLN A 19 5.704 -6.270 2.962 1.00 0.00 N ATOM 220 CA GLN A 19 4.720 -7.209 2.439 1.00 0.00 C ATOM 221 C GLN A 19 3.488 -7.263 3.337 1.00 0.00 C ATOM 222 O GLN A 19 2.922 -8.332 3.569 1.00 0.00 O ATOM 223 CB GLN A 19 5.333 -8.604 2.310 1.00 0.00 C ATOM 224 CG GLN A 19 6.456 -8.683 1.288 1.00 0.00 C ATOM 225 CD GLN A 19 5.953 -8.994 -0.108 1.00 0.00 C ATOM 226 OE1 GLN A 19 5.399 -10.066 -0.356 1.00 0.00 O ATOM 227 NE2 GLN A 19 6.145 -8.057 -1.030 1.00 0.00 N ATOM 0 H GLN A 19 5.901 -5.480 2.348 1.00 0.00 H new ATOM 0 HA GLN A 19 4.413 -6.862 1.452 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.715 -8.915 3.282 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.551 -9.311 2.034 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.996 -7.736 1.273 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.167 -9.451 1.593 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.609 -7.183 -0.780 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.829 -8.211 -1.987 1.00 0.00 H new ATOM 236 N LYS A 20 3.078 -6.104 3.841 1.00 0.00 N ATOM 237 CA LYS A 20 1.913 -6.018 4.714 1.00 0.00 C ATOM 238 C LYS A 20 0.622 -6.095 3.907 1.00 0.00 C ATOM 239 O LYS A 20 0.554 -5.608 2.778 1.00 0.00 O ATOM 240 CB LYS A 20 1.948 -4.717 5.518 1.00 0.00 C ATOM 241 CG LYS A 20 0.754 -4.540 6.441 1.00 0.00 C ATOM 242 CD LYS A 20 1.031 -5.102 7.825 1.00 0.00 C ATOM 243 CE LYS A 20 0.597 -6.556 7.933 1.00 0.00 C ATOM 244 NZ LYS A 20 -0.839 -6.680 8.308 1.00 0.00 N ATOM 0 H LYS A 20 3.536 -5.211 3.660 1.00 0.00 H new ATOM 0 HA LYS A 20 1.942 -6.863 5.401 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.862 -4.691 6.111 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.991 -3.874 4.828 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.508 -3.481 6.520 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.115 -5.038 6.012 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.095 -5.022 8.045 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.505 -4.508 8.572 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.768 -7.058 6.981 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.212 -7.064 8.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.096 -7.686 8.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.998 -6.223 9.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.428 -6.217 7.586 1.00 0.00 H new ATOM 258 N ALA A 21 -0.402 -6.708 4.493 1.00 0.00 N ATOM 259 CA ALA A 21 -1.692 -6.845 3.829 1.00 0.00 C ATOM 260 C ALA A 21 -2.598 -5.658 4.140 1.00 0.00 C ATOM 261 O ALA A 21 -2.636 -5.173 5.271 1.00 0.00 O ATOM 262 CB ALA A 21 -2.363 -8.146 4.242 1.00 0.00 C ATOM 0 H ALA A 21 -0.363 -7.117 5.426 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.519 -6.864 2.753 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.326 -8.235 3.738 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.728 -8.987 3.963 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.517 -8.150 5.321 1.00 0.00 H new ATOM 268 N PHE A 22 -3.326 -5.194 3.129 1.00 0.00 N ATOM 269 CA PHE A 22 -4.231 -4.063 3.295 1.00 0.00 C ATOM 270 C PHE A 22 -5.588 -4.355 2.662 1.00 0.00 C ATOM 271 O PHE A 22 -5.780 -5.394 2.033 1.00 0.00 O ATOM 272 CB PHE A 22 -3.625 -2.803 2.673 1.00 0.00 C ATOM 273 CG PHE A 22 -2.549 -2.177 3.513 1.00 0.00 C ATOM 274 CD1 PHE A 22 -1.226 -2.563 3.369 1.00 0.00 C ATOM 275 CD2 PHE A 22 -2.861 -1.201 4.447 1.00 0.00 C ATOM 276 CE1 PHE A 22 -0.235 -1.989 4.142 1.00 0.00 C ATOM 277 CE2 PHE A 22 -1.873 -0.623 5.222 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.558 -1.017 5.069 1.00 0.00 C ATOM 0 H PHE A 22 -3.307 -5.584 2.187 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.376 -3.899 4.363 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.212 -3.053 1.695 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.417 -2.072 2.508 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.967 -3.321 2.645 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.887 -0.889 4.570 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.792 -2.300 4.022 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.129 0.136 5.946 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.216 -0.566 5.673 1.00 0.00 H new ATOM 288 N ASN A 23 -6.526 -3.429 2.835 1.00 0.00 N ATOM 289 CA ASN A 23 -7.866 -3.587 2.281 1.00 0.00 C ATOM 290 C ASN A 23 -7.988 -2.872 0.939 1.00 0.00 C ATOM 291 O ASN A 23 -8.359 -3.476 -0.068 1.00 0.00 O ATOM 292 CB ASN A 23 -8.911 -3.043 3.258 1.00 0.00 C ATOM 293 CG ASN A 23 -9.145 -3.974 4.432 1.00 0.00 C ATOM 294 OD1 ASN A 23 -9.864 -4.967 4.316 1.00 0.00 O ATOM 295 ND2 ASN A 23 -8.539 -3.657 5.569 1.00 0.00 N ATOM 0 H ASN A 23 -6.383 -2.562 3.354 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.044 -4.651 2.123 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.587 -2.070 3.628 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.851 -2.886 2.730 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.660 -4.246 6.393 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.952 -2.824 5.619 1.00 0.00 H new ATOM 302 N THR A 24 -7.673 -1.581 0.931 1.00 0.00 N ATOM 303 CA THR A 24 -7.747 -0.783 -0.286 1.00 0.00 C ATOM 304 C THR A 24 -6.360 -0.345 -0.742 1.00 0.00 C ATOM 305 O THR A 24 -5.418 -0.306 0.050 1.00 0.00 O ATOM 306 CB THR A 24 -8.627 0.465 -0.087 1.00 0.00 C ATOM 307 OG1 THR A 24 -8.097 1.275 0.968 1.00 0.00 O ATOM 308 CG2 THR A 24 -10.060 0.071 0.240 1.00 0.00 C ATOM 0 H THR A 24 -7.364 -1.065 1.755 1.00 0.00 H new ATOM 0 HA THR A 24 -8.195 -1.416 -1.052 1.00 0.00 H new ATOM 0 HB THR A 24 -8.627 1.034 -1.017 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.741 1.978 1.195 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.662 0.969 0.376 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.470 -0.521 -0.578 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.075 -0.518 1.157 1.00 0.00 H new ATOM 316 N LYS A 25 -6.240 -0.016 -2.024 1.00 0.00 N ATOM 317 CA LYS A 25 -4.968 0.421 -2.587 1.00 0.00 C ATOM 318 C LYS A 25 -4.552 1.769 -2.007 1.00 0.00 C ATOM 319 O LYS A 25 -3.437 1.923 -1.507 1.00 0.00 O ATOM 320 CB LYS A 25 -5.068 0.518 -4.111 1.00 0.00 C ATOM 321 CG LYS A 25 -3.841 1.134 -4.762 1.00 0.00 C ATOM 322 CD LYS A 25 -3.692 0.685 -6.206 1.00 0.00 C ATOM 323 CE LYS A 25 -4.516 1.551 -7.147 1.00 0.00 C ATOM 324 NZ LYS A 25 -4.564 0.985 -8.523 1.00 0.00 N ATOM 0 H LYS A 25 -7.009 -0.044 -2.693 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.210 -0.317 -2.325 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.224 -0.480 -4.521 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.944 1.111 -4.372 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.914 2.221 -4.724 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.950 0.855 -4.199 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.642 0.729 -6.495 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.005 -0.355 -6.299 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.530 1.647 -6.758 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.092 2.555 -7.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.135 1.604 -9.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.599 0.917 -8.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.992 0.038 -8.494 1.00 0.00 H new ATOM 338 N SER A 26 -5.454 2.742 -2.076 1.00 0.00 N ATOM 339 CA SER A 26 -5.179 4.078 -1.560 1.00 0.00 C ATOM 340 C SER A 26 -4.504 4.004 -0.194 1.00 0.00 C ATOM 341 O SER A 26 -3.463 4.620 0.030 1.00 0.00 O ATOM 342 CB SER A 26 -6.475 4.885 -1.458 1.00 0.00 C ATOM 343 OG SER A 26 -6.762 5.546 -2.678 1.00 0.00 O ATOM 0 H SER A 26 -6.382 2.631 -2.484 1.00 0.00 H new ATOM 0 HA SER A 26 -4.502 4.577 -2.254 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.300 4.222 -1.197 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.389 5.618 -0.656 1.00 0.00 H new ATOM 0 HG SER A 26 -7.596 6.053 -2.587 1.00 0.00 H new ATOM 349 N ASN A 27 -5.106 3.245 0.716 1.00 0.00 N ATOM 350 CA ASN A 27 -4.564 3.090 2.061 1.00 0.00 C ATOM 351 C ASN A 27 -3.144 2.534 2.015 1.00 0.00 C ATOM 352 O ASN A 27 -2.261 2.995 2.740 1.00 0.00 O ATOM 353 CB ASN A 27 -5.458 2.167 2.891 1.00 0.00 C ATOM 354 CG ASN A 27 -6.561 2.921 3.608 1.00 0.00 C ATOM 355 OD1 ASN A 27 -6.585 2.987 4.838 1.00 0.00 O ATOM 356 ND2 ASN A 27 -7.481 3.495 2.842 1.00 0.00 N ATOM 0 H ASN A 27 -5.969 2.728 0.547 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.535 4.074 2.529 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.901 1.413 2.240 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.848 1.638 3.623 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.247 4.016 3.269 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.422 3.415 1.827 1.00 0.00 H new ATOM 363 N LEU A 28 -2.930 1.542 1.158 1.00 0.00 N ATOM 364 CA LEU A 28 -1.617 0.923 1.016 1.00 0.00 C ATOM 365 C LEU A 28 -0.567 1.957 0.622 1.00 0.00 C ATOM 366 O LEU A 28 0.494 2.045 1.241 1.00 0.00 O ATOM 367 CB LEU A 28 -1.668 -0.192 -0.030 1.00 0.00 C ATOM 368 CG LEU A 28 -0.317 -0.709 -0.527 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.462 -1.345 0.613 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.511 -1.702 -1.663 1.00 0.00 C ATOM 0 H LEU A 28 -3.649 1.149 0.551 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.337 0.497 1.980 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.223 -1.031 0.389 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.235 0.168 -0.889 1.00 0.00 H new ATOM 0 HG LEU A 28 0.258 0.136 -0.905 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.420 -1.707 0.241 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.632 -0.605 1.395 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.108 -2.180 1.022 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.461 -2.059 -2.004 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.105 -2.546 -1.311 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.028 -1.214 -2.489 1.00 0.00 H new ATOM 382 N ILE A 29 -0.871 2.739 -0.408 1.00 0.00 N ATOM 383 CA ILE A 29 0.045 3.769 -0.881 1.00 0.00 C ATOM 384 C ILE A 29 0.520 4.652 0.268 1.00 0.00 C ATOM 385 O ILE A 29 1.716 4.900 0.420 1.00 0.00 O ATOM 386 CB ILE A 29 -0.611 4.655 -1.957 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.041 3.806 -3.155 1.00 0.00 C ATOM 388 CG2 ILE A 29 0.347 5.753 -2.395 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.081 4.474 -4.026 1.00 0.00 C ATOM 0 H ILE A 29 -1.745 2.679 -0.931 1.00 0.00 H new ATOM 0 HA ILE A 29 0.900 3.254 -1.318 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.498 5.123 -1.530 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.164 3.577 -3.761 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.436 2.857 -2.794 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.131 6.371 -3.155 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.608 6.372 -1.536 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.251 5.304 -2.807 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.339 3.815 -4.855 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.973 4.679 -3.435 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.682 5.410 -4.417 1.00 0.00 H new ATOM 401 N VAL A 30 -0.425 5.122 1.076 1.00 0.00 N ATOM 402 CA VAL A 30 -0.103 5.975 2.214 1.00 0.00 C ATOM 403 C VAL A 30 0.882 5.289 3.153 1.00 0.00 C ATOM 404 O VAL A 30 1.674 5.947 3.828 1.00 0.00 O ATOM 405 CB VAL A 30 -1.369 6.357 3.004 1.00 0.00 C ATOM 406 CG1 VAL A 30 -1.005 7.189 4.224 1.00 0.00 C ATOM 407 CG2 VAL A 30 -2.349 7.104 2.112 1.00 0.00 C ATOM 0 H VAL A 30 -1.420 4.926 0.964 1.00 0.00 H new ATOM 0 HA VAL A 30 0.353 6.880 1.813 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.852 5.442 3.348 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.912 7.450 4.770 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.344 6.614 4.872 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.499 8.100 3.905 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.237 7.366 2.687 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.879 8.013 1.736 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.634 6.469 1.273 1.00 0.00 H new ATOM 417 N HIS A 31 0.827 3.961 3.193 1.00 0.00 N ATOM 418 CA HIS A 31 1.716 3.185 4.050 1.00 0.00 C ATOM 419 C HIS A 31 3.089 3.022 3.403 1.00 0.00 C ATOM 420 O HIS A 31 4.112 3.337 4.011 1.00 0.00 O ATOM 421 CB HIS A 31 1.110 1.811 4.338 1.00 0.00 C ATOM 422 CG HIS A 31 2.107 0.806 4.826 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.500 0.714 6.144 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.792 -0.155 4.163 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.385 -0.259 6.271 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.579 -0.803 5.084 1.00 0.00 N ATOM 0 H HIS A 31 0.177 3.401 2.642 1.00 0.00 H new ATOM 0 HA HIS A 31 1.837 3.725 4.989 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.322 1.920 5.083 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.640 1.433 3.430 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.731 -0.372 3.107 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.868 -0.558 7.190 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.211 -1.578 4.883 1.00 0.00 H new ATOM 434 N GLN A 32 3.102 2.529 2.169 1.00 0.00 N ATOM 435 CA GLN A 32 4.349 2.324 1.442 1.00 0.00 C ATOM 436 C GLN A 32 5.344 3.440 1.743 1.00 0.00 C ATOM 437 O GLN A 32 6.533 3.189 1.938 1.00 0.00 O ATOM 438 CB GLN A 32 4.082 2.254 -0.062 1.00 0.00 C ATOM 439 CG GLN A 32 3.473 0.936 -0.511 1.00 0.00 C ATOM 440 CD GLN A 32 3.246 0.878 -2.009 1.00 0.00 C ATOM 441 OE1 GLN A 32 3.186 1.909 -2.680 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.120 -0.332 -2.543 1.00 0.00 N ATOM 0 H GLN A 32 2.264 2.264 1.652 1.00 0.00 H new ATOM 0 HA GLN A 32 4.781 1.379 1.771 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.413 3.068 -0.342 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.019 2.413 -0.597 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.129 0.117 -0.215 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.523 0.785 0.003 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.176 -1.160 -1.950 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.967 -0.433 -3.546 1.00 0.00 H new