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 161:sc= -1.04 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.847 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.76 K(o=-4.7,f=-9!) USER MOD Set 2.1: A 24 THR OG1 : rot -170:sc= -0.0195 USER MOD Set 2.2: A 27 ASN : amide:sc= -0.274 X(o=-0.29,f=0.069) USER MOD Set 3.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 23 ASN : amide:sc= -2.8 K(o=-2.8,f=-0.33) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -1.62 K(o=-1.6,f=-3.6!) USER MOD Single : A 20 LYS NZ :NH3+ -124:sc= -0.867 (180deg=-1.7) 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= -0.63 K(o=-0.63,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.212 -10.733 0.318 1.00 0.00 N ATOM 103 CA LYS A 11 -5.678 -9.378 0.049 1.00 0.00 C ATOM 104 C LYS A 11 -5.309 -8.947 -1.367 1.00 0.00 C ATOM 105 O LYS A 11 -4.326 -9.411 -1.947 1.00 0.00 O ATOM 106 CB LYS A 11 -5.079 -8.400 1.063 1.00 0.00 C ATOM 107 CG LYS A 11 -5.725 -8.477 2.436 1.00 0.00 C ATOM 108 CD LYS A 11 -7.208 -8.153 2.373 1.00 0.00 C ATOM 109 CE LYS A 11 -7.788 -7.928 3.761 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.244 -7.621 3.711 1.00 0.00 N ATOM 0 HA LYS A 11 -6.764 -9.369 0.142 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.012 -8.599 1.161 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.180 -7.385 0.679 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.587 -9.476 2.848 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.228 -7.782 3.113 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.361 -7.262 1.764 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.739 -8.969 1.883 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.625 -8.817 4.371 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.260 -7.107 4.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.601 -7.474 4.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.398 -6.759 3.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.751 -8.415 3.271 1.00 0.00 H new ATOM 124 N PRO A 12 -6.113 -8.039 -1.939 1.00 0.00 N ATOM 125 CA PRO A 12 -5.890 -7.524 -3.293 1.00 0.00 C ATOM 126 C PRO A 12 -4.657 -6.631 -3.378 1.00 0.00 C ATOM 127 O PRO A 12 -4.030 -6.519 -4.432 1.00 0.00 O ATOM 128 CB PRO A 12 -7.157 -6.715 -3.579 1.00 0.00 C ATOM 129 CG PRO A 12 -7.663 -6.317 -2.235 1.00 0.00 C ATOM 130 CD PRO A 12 -7.302 -7.443 -1.306 1.00 0.00 C ATOM 0 HA PRO A 12 -5.710 -8.326 -4.009 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.939 -5.842 -4.194 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.893 -7.310 -4.119 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.209 -5.381 -1.909 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.741 -6.158 -2.255 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.084 -7.081 -0.301 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.114 -8.165 -1.215 1.00 0.00 H new ATOM 138 N PHE A 13 -4.314 -5.997 -2.262 1.00 0.00 N ATOM 139 CA PHE A 13 -3.155 -5.112 -2.210 1.00 0.00 C ATOM 140 C PHE A 13 -2.193 -5.540 -1.106 1.00 0.00 C ATOM 141 O PHE A 13 -2.607 -5.817 0.019 1.00 0.00 O ATOM 142 CB PHE A 13 -3.601 -3.666 -1.982 1.00 0.00 C ATOM 143 CG PHE A 13 -4.727 -3.238 -2.878 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.499 -2.963 -4.217 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.015 -3.110 -2.382 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.533 -2.568 -5.044 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.053 -2.716 -3.205 1.00 0.00 C ATOM 148 CZ PHE A 13 -6.812 -2.444 -4.537 1.00 0.00 C ATOM 0 H PHE A 13 -4.822 -6.079 -1.381 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.635 -5.178 -3.166 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.909 -3.549 -0.943 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.750 -3.003 -2.139 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.501 -3.059 -4.619 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.210 -3.321 -1.341 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.341 -2.356 -6.086 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.052 -2.621 -2.806 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.622 -2.135 -5.181 1.00 0.00 H new ATOM 158 N GLU A 14 -0.907 -5.592 -1.437 1.00 0.00 N ATOM 159 CA GLU A 14 0.114 -5.987 -0.474 1.00 0.00 C ATOM 160 C GLU A 14 1.347 -5.096 -0.592 1.00 0.00 C ATOM 161 O GLU A 14 1.707 -4.654 -1.684 1.00 0.00 O ATOM 162 CB GLU A 14 0.507 -7.451 -0.686 1.00 0.00 C ATOM 163 CG GLU A 14 1.468 -7.981 0.366 1.00 0.00 C ATOM 164 CD GLU A 14 1.420 -9.492 0.490 1.00 0.00 C ATOM 165 OE1 GLU A 14 0.954 -10.152 -0.462 1.00 0.00 O ATOM 166 OE2 GLU A 14 1.849 -10.014 1.541 1.00 0.00 O ATOM 0 H GLU A 14 -0.547 -5.366 -2.364 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.302 -5.871 0.527 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.394 -8.064 -0.685 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.964 -7.557 -1.670 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.483 -7.673 0.114 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.229 -7.533 1.330 1.00 0.00 H new ATOM 173 N CYS A 15 1.991 -4.835 0.541 1.00 0.00 N ATOM 174 CA CYS A 15 3.183 -3.996 0.567 1.00 0.00 C ATOM 175 C CYS A 15 4.314 -4.632 -0.236 1.00 0.00 C ATOM 176 O CYS A 15 4.187 -5.754 -0.726 1.00 0.00 O ATOM 177 CB CYS A 15 3.636 -3.762 2.010 1.00 0.00 C ATOM 178 SG CYS A 15 4.478 -2.169 2.277 1.00 0.00 S ATOM 0 H CYS A 15 1.707 -5.193 1.453 1.00 0.00 H new ATOM 0 HA CYS A 15 2.932 -3.038 0.112 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.767 -3.815 2.665 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.307 -4.569 2.304 1.00 0.00 H new ATOM 0 HG CYS A 15 4.462 -1.877 3.544 1.00 0.00 H new ATOM 183 N SER A 16 5.421 -3.907 -0.366 1.00 0.00 N ATOM 184 CA SER A 16 6.573 -4.398 -1.112 1.00 0.00 C ATOM 185 C SER A 16 7.798 -4.508 -0.210 1.00 0.00 C ATOM 186 O SER A 16 8.726 -5.264 -0.495 1.00 0.00 O ATOM 187 CB SER A 16 6.876 -3.472 -2.292 1.00 0.00 C ATOM 188 OG SER A 16 7.537 -4.171 -3.332 1.00 0.00 O ATOM 0 H SER A 16 5.544 -2.978 0.036 1.00 0.00 H new ATOM 0 HA SER A 16 6.332 -5.391 -1.491 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.948 -3.044 -2.670 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.497 -2.641 -1.956 1.00 0.00 H new ATOM 0 HG SER A 16 7.718 -3.558 -4.075 1.00 0.00 H new ATOM 194 N GLU A 17 7.792 -3.748 0.881 1.00 0.00 N ATOM 195 CA GLU A 17 8.903 -3.759 1.826 1.00 0.00 C ATOM 196 C GLU A 17 8.648 -4.756 2.953 1.00 0.00 C ATOM 197 O GLU A 17 9.369 -5.744 3.098 1.00 0.00 O ATOM 198 CB GLU A 17 9.122 -2.361 2.406 1.00 0.00 C ATOM 199 CG GLU A 17 9.831 -1.411 1.454 1.00 0.00 C ATOM 200 CD GLU A 17 9.212 -1.404 0.070 1.00 0.00 C ATOM 201 OE1 GLU A 17 9.474 -2.350 -0.703 1.00 0.00 O ATOM 202 OE2 GLU A 17 8.466 -0.452 -0.241 1.00 0.00 O ATOM 0 H GLU A 17 7.031 -3.117 1.132 1.00 0.00 H new ATOM 0 HA GLU A 17 9.801 -4.066 1.289 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.157 -1.935 2.679 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.705 -2.445 3.323 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.803 -0.402 1.866 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.880 -1.695 1.377 1.00 0.00 H new ATOM 209 N CYS A 18 7.619 -4.488 3.750 1.00 0.00 N ATOM 210 CA CYS A 18 7.269 -5.358 4.866 1.00 0.00 C ATOM 211 C CYS A 18 6.341 -6.481 4.409 1.00 0.00 C ATOM 212 O CYS A 18 6.166 -7.478 5.110 1.00 0.00 O ATOM 213 CB CYS A 18 6.599 -4.550 5.979 1.00 0.00 C ATOM 214 SG CYS A 18 4.912 -3.991 5.581 1.00 0.00 S ATOM 0 H CYS A 18 7.013 -3.675 3.643 1.00 0.00 H new ATOM 0 HA CYS A 18 8.187 -5.802 5.251 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.565 -5.157 6.884 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.215 -3.679 6.202 1.00 0.00 H new ATOM 0 HG CYS A 18 4.430 -3.318 6.584 1.00 0.00 H new ATOM 219 N GLN A 19 5.751 -6.311 3.230 1.00 0.00 N ATOM 220 CA GLN A 19 4.842 -7.310 2.681 1.00 0.00 C ATOM 221 C GLN A 19 3.624 -7.491 3.581 1.00 0.00 C ATOM 222 O GLN A 19 3.316 -8.603 4.011 1.00 0.00 O ATOM 223 CB GLN A 19 5.565 -8.647 2.505 1.00 0.00 C ATOM 224 CG GLN A 19 6.489 -8.685 1.299 1.00 0.00 C ATOM 225 CD GLN A 19 5.768 -8.381 0.001 1.00 0.00 C ATOM 226 OE1 GLN A 19 6.163 -7.487 -0.748 1.00 0.00 O ATOM 227 NE2 GLN A 19 4.704 -9.126 -0.273 1.00 0.00 N ATOM 0 H GLN A 19 5.886 -5.492 2.637 1.00 0.00 H new ATOM 0 HA GLN A 19 4.502 -6.959 1.707 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.145 -8.858 3.403 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.825 -9.441 2.410 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.294 -7.964 1.440 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.951 -9.670 1.231 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.412 -9.856 0.376 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.179 -8.968 -1.133 1.00 0.00 H new ATOM 236 N LYS A 20 2.934 -6.391 3.862 1.00 0.00 N ATOM 237 CA LYS A 20 1.749 -6.427 4.710 1.00 0.00 C ATOM 238 C LYS A 20 0.478 -6.469 3.868 1.00 0.00 C ATOM 239 O LYS A 20 0.445 -5.953 2.751 1.00 0.00 O ATOM 240 CB LYS A 20 1.720 -5.207 5.634 1.00 0.00 C ATOM 241 CG LYS A 20 0.603 -5.249 6.663 1.00 0.00 C ATOM 242 CD LYS A 20 1.079 -5.838 7.980 1.00 0.00 C ATOM 243 CE LYS A 20 1.455 -7.305 7.831 1.00 0.00 C ATOM 244 NZ LYS A 20 2.902 -7.478 7.524 1.00 0.00 N ATOM 0 H LYS A 20 3.175 -5.463 3.514 1.00 0.00 H new ATOM 0 HA LYS A 20 1.794 -7.333 5.315 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.676 -5.131 6.151 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.612 -4.306 5.029 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.223 -4.241 6.830 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.226 -5.842 6.277 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.940 -5.276 8.341 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.294 -5.737 8.730 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.213 -7.837 8.751 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.859 -7.754 7.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.008 -8.023 6.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.346 -6.545 7.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.364 -7.987 8.305 1.00 0.00 H new ATOM 258 N ALA A 21 -0.566 -7.086 4.411 1.00 0.00 N ATOM 259 CA ALA A 21 -1.840 -7.193 3.710 1.00 0.00 C ATOM 260 C ALA A 21 -2.745 -6.008 4.034 1.00 0.00 C ATOM 261 O ALA A 21 -2.817 -5.564 5.180 1.00 0.00 O ATOM 262 CB ALA A 21 -2.531 -8.500 4.067 1.00 0.00 C ATOM 0 H ALA A 21 -0.555 -7.519 5.334 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.639 -7.182 2.639 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.481 -8.566 3.536 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.896 -9.338 3.780 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.712 -8.534 5.141 1.00 0.00 H new ATOM 268 N PHE A 22 -3.434 -5.501 3.017 1.00 0.00 N ATOM 269 CA PHE A 22 -4.333 -4.367 3.193 1.00 0.00 C ATOM 270 C PHE A 22 -5.668 -4.618 2.497 1.00 0.00 C ATOM 271 O PHE A 22 -5.850 -5.635 1.830 1.00 0.00 O ATOM 272 CB PHE A 22 -3.691 -3.090 2.645 1.00 0.00 C ATOM 273 CG PHE A 22 -2.656 -2.500 3.559 1.00 0.00 C ATOM 274 CD1 PHE A 22 -3.019 -1.600 4.549 1.00 0.00 C ATOM 275 CD2 PHE A 22 -1.320 -2.843 3.428 1.00 0.00 C ATOM 276 CE1 PHE A 22 -2.069 -1.055 5.392 1.00 0.00 C ATOM 277 CE2 PHE A 22 -0.366 -2.302 4.268 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.740 -1.406 5.251 1.00 0.00 C ATOM 0 H PHE A 22 -3.387 -5.858 2.063 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.517 -4.244 4.260 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.231 -3.309 1.681 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.470 -2.349 2.465 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.056 -1.321 4.663 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.021 -3.541 2.660 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.365 -0.356 6.160 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.672 -2.579 4.156 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.005 -0.981 5.908 1.00 0.00 H new ATOM 288 N ASN A 23 -6.598 -3.682 2.659 1.00 0.00 N ATOM 289 CA ASN A 23 -7.916 -3.801 2.048 1.00 0.00 C ATOM 290 C ASN A 23 -8.038 -2.887 0.832 1.00 0.00 C ATOM 291 O ASN A 23 -8.466 -3.314 -0.240 1.00 0.00 O ATOM 292 CB ASN A 23 -9.006 -3.461 3.066 1.00 0.00 C ATOM 293 CG ASN A 23 -10.396 -3.794 2.559 1.00 0.00 C ATOM 294 OD1 ASN A 23 -11.056 -4.698 3.071 1.00 0.00 O ATOM 295 ND2 ASN A 23 -10.847 -3.062 1.546 1.00 0.00 N ATOM 0 H ASN A 23 -6.463 -2.833 3.208 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.044 -4.832 1.719 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.819 -4.007 3.990 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.955 -2.399 3.308 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.775 -3.240 1.162 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.265 -2.322 1.153 1.00 0.00 H new ATOM 302 N THR A 24 -7.656 -1.625 1.007 1.00 0.00 N ATOM 303 CA THR A 24 -7.722 -0.650 -0.074 1.00 0.00 C ATOM 304 C THR A 24 -6.328 -0.202 -0.496 1.00 0.00 C ATOM 305 O THR A 24 -5.406 -0.154 0.319 1.00 0.00 O ATOM 306 CB THR A 24 -8.544 0.587 0.335 1.00 0.00 C ATOM 307 OG1 THR A 24 -8.059 1.109 1.577 1.00 0.00 O ATOM 308 CG2 THR A 24 -10.019 0.237 0.468 1.00 0.00 C ATOM 0 H THR A 24 -7.298 -1.255 1.887 1.00 0.00 H new ATOM 0 HA THR A 24 -8.212 -1.142 -0.914 1.00 0.00 H new ATOM 0 HB THR A 24 -8.434 1.342 -0.444 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.679 1.792 1.909 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.579 1.126 0.758 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.393 -0.132 -0.487 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.143 -0.534 1.229 1.00 0.00 H new ATOM 316 N LYS A 25 -6.179 0.126 -1.775 1.00 0.00 N ATOM 317 CA LYS A 25 -4.896 0.572 -2.307 1.00 0.00 C ATOM 318 C LYS A 25 -4.494 1.913 -1.702 1.00 0.00 C ATOM 319 O LYS A 25 -3.378 2.072 -1.207 1.00 0.00 O ATOM 320 CB LYS A 25 -4.965 0.688 -3.831 1.00 0.00 C ATOM 321 CG LYS A 25 -3.750 1.360 -4.446 1.00 0.00 C ATOM 322 CD LYS A 25 -3.537 0.920 -5.884 1.00 0.00 C ATOM 323 CE LYS A 25 -2.647 -0.311 -5.965 1.00 0.00 C ATOM 324 NZ LYS A 25 -2.530 -0.821 -7.359 1.00 0.00 N ATOM 0 H LYS A 25 -6.931 0.091 -2.463 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.142 -0.168 -2.039 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.073 -0.309 -4.258 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.858 1.251 -4.104 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.875 2.442 -4.411 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.864 1.122 -3.857 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.500 0.705 -6.346 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.086 1.734 -6.452 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.656 -0.068 -5.583 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.052 -1.095 -5.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.916 -1.660 -7.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.473 -1.077 -7.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.120 -0.083 -7.966 1.00 0.00 H new ATOM 338 N SER A 26 -5.410 2.875 -1.744 1.00 0.00 N ATOM 339 CA SER A 26 -5.150 4.204 -1.203 1.00 0.00 C ATOM 340 C SER A 26 -4.468 4.111 0.159 1.00 0.00 C ATOM 341 O SER A 26 -3.496 4.816 0.428 1.00 0.00 O ATOM 342 CB SER A 26 -6.455 4.993 -1.079 1.00 0.00 C ATOM 343 OG SER A 26 -7.155 5.016 -2.311 1.00 0.00 O ATOM 0 H SER A 26 -6.340 2.759 -2.147 1.00 0.00 H new ATOM 0 HA SER A 26 -4.483 4.725 -1.890 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.083 4.545 -0.309 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.238 6.013 -0.761 1.00 0.00 H new ATOM 0 HG SER A 26 -7.986 5.525 -2.206 1.00 0.00 H new ATOM 349 N ASN A 27 -4.985 3.235 1.015 1.00 0.00 N ATOM 350 CA ASN A 27 -4.428 3.049 2.349 1.00 0.00 C ATOM 351 C ASN A 27 -3.006 2.500 2.274 1.00 0.00 C ATOM 352 O ASN A 27 -2.120 2.938 3.009 1.00 0.00 O ATOM 353 CB ASN A 27 -5.310 2.102 3.166 1.00 0.00 C ATOM 354 CG ASN A 27 -6.446 2.826 3.862 1.00 0.00 C ATOM 355 OD1 ASN A 27 -6.608 2.726 5.078 1.00 0.00 O ATOM 356 ND2 ASN A 27 -7.239 3.561 3.091 1.00 0.00 N ATOM 0 H ASN A 27 -5.789 2.643 0.808 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.397 4.021 2.841 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.720 1.335 2.509 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.698 1.591 3.910 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.020 4.072 3.503 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.067 3.615 2.087 1.00 0.00 H new ATOM 363 N LEU A 28 -2.796 1.540 1.380 1.00 0.00 N ATOM 364 CA LEU A 28 -1.482 0.931 1.206 1.00 0.00 C ATOM 365 C LEU A 28 -0.451 1.972 0.782 1.00 0.00 C ATOM 366 O LEU A 28 0.573 2.151 1.443 1.00 0.00 O ATOM 367 CB LEU A 28 -1.551 -0.189 0.167 1.00 0.00 C ATOM 368 CG LEU A 28 -0.208 -0.736 -0.320 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.530 -1.427 0.816 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.413 -1.692 -1.486 1.00 0.00 C ATOM 0 H LEU A 28 -3.519 1.167 0.765 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.174 0.511 2.163 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.125 -1.014 0.589 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.106 0.177 -0.697 1.00 0.00 H new ATOM 0 HG LEU A 28 0.400 0.100 -0.665 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.483 -1.810 0.451 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.710 -0.714 1.620 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.073 -2.254 1.192 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.553 -2.071 -1.820 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.040 -2.525 -1.168 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.899 -1.165 -2.307 1.00 0.00 H new ATOM 382 N ILE A 29 -0.729 2.656 -0.323 1.00 0.00 N ATOM 383 CA ILE A 29 0.173 3.681 -0.833 1.00 0.00 C ATOM 384 C ILE A 29 0.782 4.493 0.305 1.00 0.00 C ATOM 385 O ILE A 29 2.002 4.611 0.415 1.00 0.00 O ATOM 386 CB ILE A 29 -0.550 4.636 -1.801 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.109 3.859 -2.995 1.00 0.00 C ATOM 388 CG2 ILE A 29 0.396 5.731 -2.270 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.081 4.659 -3.834 1.00 0.00 C ATOM 0 H ILE A 29 -1.571 2.519 -0.882 1.00 0.00 H new ATOM 0 HA ILE A 29 0.967 3.163 -1.372 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.382 5.103 -1.274 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.282 3.532 -3.625 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.608 2.961 -2.632 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.130 6.398 -2.953 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.750 6.299 -1.410 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.246 5.282 -2.783 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.437 4.046 -4.662 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.927 4.964 -3.219 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.580 5.544 -4.227 1.00 0.00 H new ATOM 401 N VAL A 30 -0.078 5.052 1.152 1.00 0.00 N ATOM 402 CA VAL A 30 0.375 5.851 2.284 1.00 0.00 C ATOM 403 C VAL A 30 1.251 5.029 3.222 1.00 0.00 C ATOM 404 O VAL A 30 2.171 5.554 3.849 1.00 0.00 O ATOM 405 CB VAL A 30 -0.815 6.423 3.078 1.00 0.00 C ATOM 406 CG1 VAL A 30 -0.325 7.177 4.305 1.00 0.00 C ATOM 407 CG2 VAL A 30 -1.664 7.322 2.193 1.00 0.00 C ATOM 0 H VAL A 30 -1.091 4.966 1.075 1.00 0.00 H new ATOM 0 HA VAL A 30 0.960 6.675 1.876 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.437 5.593 3.415 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.179 7.574 4.853 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.236 6.499 4.948 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.320 7.999 3.994 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.500 7.717 2.771 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.056 8.148 1.823 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.046 6.747 1.350 1.00 0.00 H new ATOM 417 N HIS A 31 0.958 3.735 3.314 1.00 0.00 N ATOM 418 CA HIS A 31 1.720 2.838 4.176 1.00 0.00 C ATOM 419 C HIS A 31 3.030 2.428 3.510 1.00 0.00 C ATOM 420 O HIS A 31 3.955 1.963 4.175 1.00 0.00 O ATOM 421 CB HIS A 31 0.895 1.596 4.512 1.00 0.00 C ATOM 422 CG HIS A 31 1.712 0.460 5.044 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.028 0.319 6.379 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.279 -0.595 4.412 1.00 0.00 C ATOM 425 CE1 HIS A 31 2.754 -0.772 6.545 1.00 0.00 C ATOM 426 NE2 HIS A 31 2.920 -1.345 5.366 1.00 0.00 N ATOM 0 H HIS A 31 0.199 3.285 2.803 1.00 0.00 H new ATOM 0 HA HIS A 31 1.952 3.371 5.098 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.136 1.862 5.247 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.369 1.266 3.616 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.235 -0.807 3.354 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.145 -1.134 7.484 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.440 -2.205 5.193 1.00 0.00 H new ATOM 434 N GLN A 32 3.100 2.603 2.194 1.00 0.00 N ATOM 435 CA GLN A 32 4.296 2.249 1.439 1.00 0.00 C ATOM 436 C GLN A 32 5.293 3.403 1.426 1.00 0.00 C ATOM 437 O GLN A 32 6.498 3.197 1.573 1.00 0.00 O ATOM 438 CB GLN A 32 3.925 1.864 0.006 1.00 0.00 C ATOM 439 CG GLN A 32 3.496 0.413 -0.143 1.00 0.00 C ATOM 440 CD GLN A 32 3.812 -0.152 -1.513 1.00 0.00 C ATOM 441 OE1 GLN A 32 4.974 -0.230 -1.913 1.00 0.00 O ATOM 442 NE2 GLN A 32 2.776 -0.550 -2.243 1.00 0.00 N ATOM 0 H GLN A 32 2.343 2.988 1.629 1.00 0.00 H new ATOM 0 HA GLN A 32 4.764 1.394 1.928 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.117 2.510 -0.337 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.780 2.050 -0.644 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.994 -0.189 0.617 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.424 0.335 0.040 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.829 -0.467 -1.873 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.927 -0.938 -3.174 1.00 0.00 H new