USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=8 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 152:sc= 0.477 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= -1.18 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.0985 K(o=-0.8,f=-3.8) 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= -0.02 K(o=-0.02,f=-1.6!) USER MOD Single : A 20 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0192) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.373 USER MOD Single : A 25 LYS NZ :NH3+ -115:sc=-0.00538 (180deg=-0.909) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.374 K(o=-0.37,f=-1.5) USER MOD Single : A 32 GLN : amide:sc= -0.0405 K(o=-0.041,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.486 -10.450 0.726 1.00 0.00 N ATOM 103 CA LYS A 11 -5.683 -9.060 0.332 1.00 0.00 C ATOM 104 C LYS A 11 -5.179 -8.820 -1.088 1.00 0.00 C ATOM 105 O LYS A 11 -4.172 -9.384 -1.518 1.00 0.00 O ATOM 106 CB LYS A 11 -4.963 -8.125 1.305 1.00 0.00 C ATOM 107 CG LYS A 11 -5.746 -7.852 2.578 1.00 0.00 C ATOM 108 CD LYS A 11 -5.868 -9.101 3.436 1.00 0.00 C ATOM 109 CE LYS A 11 -6.236 -8.757 4.871 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.480 -9.978 5.688 1.00 0.00 N ATOM 0 HA LYS A 11 -6.752 -8.849 0.360 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.999 -8.560 1.568 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.760 -7.179 0.803 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.253 -7.065 3.148 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.741 -7.486 2.323 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.625 -9.762 3.013 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.925 -9.647 3.422 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.434 -8.173 5.322 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.129 -8.131 4.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.728 -9.702 6.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.262 -10.523 5.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.620 -10.563 5.703 1.00 0.00 H new ATOM 124 N PRO A 12 -5.891 -7.962 -1.833 1.00 0.00 N ATOM 125 CA PRO A 12 -5.532 -7.627 -3.214 1.00 0.00 C ATOM 126 C PRO A 12 -4.259 -6.793 -3.296 1.00 0.00 C ATOM 127 O PRO A 12 -3.470 -6.936 -4.230 1.00 0.00 O ATOM 128 CB PRO A 12 -6.735 -6.817 -3.706 1.00 0.00 C ATOM 129 CG PRO A 12 -7.333 -6.239 -2.470 1.00 0.00 C ATOM 130 CD PRO A 12 -7.101 -7.253 -1.385 1.00 0.00 C ATOM 0 HA PRO A 12 -5.327 -8.517 -3.809 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.428 -6.035 -4.401 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.449 -7.449 -4.233 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.867 -5.286 -2.220 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.398 -6.048 -2.604 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.952 -6.777 -0.416 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.948 -7.931 -1.281 1.00 0.00 H new ATOM 138 N PHE A 13 -4.063 -5.921 -2.312 1.00 0.00 N ATOM 139 CA PHE A 13 -2.885 -5.063 -2.274 1.00 0.00 C ATOM 140 C PHE A 13 -1.963 -5.457 -1.123 1.00 0.00 C ATOM 141 O PHE A 13 -2.396 -5.565 0.023 1.00 0.00 O ATOM 142 CB PHE A 13 -3.300 -3.597 -2.131 1.00 0.00 C ATOM 143 CG PHE A 13 -4.417 -3.198 -3.051 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.155 -2.822 -4.359 1.00 0.00 C ATOM 145 CD2 PHE A 13 -5.730 -3.198 -2.609 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.181 -2.454 -5.209 1.00 0.00 C ATOM 147 CE2 PHE A 13 -6.760 -2.832 -3.455 1.00 0.00 C ATOM 148 CZ PHE A 13 -6.485 -2.458 -4.756 1.00 0.00 C ATOM 0 H PHE A 13 -4.705 -5.790 -1.530 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.343 -5.190 -3.211 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.605 -3.413 -1.101 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.435 -2.962 -2.326 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.137 -2.816 -4.719 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.951 -3.487 -1.592 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.963 -2.164 -6.226 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.780 -2.838 -3.099 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.289 -2.169 -5.417 1.00 0.00 H new ATOM 158 N GLU A 14 -0.690 -5.671 -1.440 1.00 0.00 N ATOM 159 CA GLU A 14 0.293 -6.054 -0.433 1.00 0.00 C ATOM 160 C GLU A 14 1.614 -5.324 -0.657 1.00 0.00 C ATOM 161 O GLU A 14 2.071 -5.176 -1.791 1.00 0.00 O ATOM 162 CB GLU A 14 0.522 -7.567 -0.461 1.00 0.00 C ATOM 163 CG GLU A 14 1.181 -8.106 0.797 1.00 0.00 C ATOM 164 CD GLU A 14 1.390 -9.607 0.748 1.00 0.00 C ATOM 165 OE1 GLU A 14 2.297 -10.057 0.016 1.00 0.00 O ATOM 166 OE2 GLU A 14 0.647 -10.332 1.442 1.00 0.00 O ATOM 0 H GLU A 14 -0.315 -5.586 -2.385 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.097 -5.771 0.545 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.435 -8.068 -0.603 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.143 -7.816 -1.322 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.143 -7.613 0.939 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.565 -7.857 1.661 1.00 0.00 H new ATOM 173 N CYS A 15 2.224 -4.869 0.433 1.00 0.00 N ATOM 174 CA CYS A 15 3.492 -4.154 0.358 1.00 0.00 C ATOM 175 C CYS A 15 4.595 -5.058 -0.187 1.00 0.00 C ATOM 176 O CYS A 15 4.411 -6.267 -0.321 1.00 0.00 O ATOM 177 CB CYS A 15 3.886 -3.625 1.738 1.00 0.00 C ATOM 178 SG CYS A 15 4.940 -2.140 1.693 1.00 0.00 S ATOM 0 H CYS A 15 1.860 -4.983 1.379 1.00 0.00 H new ATOM 0 HA CYS A 15 3.366 -3.313 -0.323 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.980 -3.397 2.300 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.409 -4.412 2.281 1.00 0.00 H new ATOM 0 HG CYS A 15 4.747 -1.438 2.770 1.00 0.00 H new ATOM 183 N SER A 16 5.741 -4.461 -0.499 1.00 0.00 N ATOM 184 CA SER A 16 6.873 -5.210 -1.032 1.00 0.00 C ATOM 185 C SER A 16 8.017 -5.257 -0.024 1.00 0.00 C ATOM 186 O SER A 16 8.779 -6.222 0.020 1.00 0.00 O ATOM 187 CB SER A 16 7.356 -4.582 -2.341 1.00 0.00 C ATOM 188 OG SER A 16 6.294 -4.459 -3.271 1.00 0.00 O ATOM 0 H SER A 16 5.910 -3.461 -0.392 1.00 0.00 H new ATOM 0 HA SER A 16 6.543 -6.230 -1.227 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.783 -3.600 -2.140 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.150 -5.193 -2.770 1.00 0.00 H new ATOM 0 HG SER A 16 6.629 -4.054 -4.098 1.00 0.00 H new ATOM 194 N GLU A 17 8.128 -4.208 0.784 1.00 0.00 N ATOM 195 CA GLU A 17 9.180 -4.128 1.792 1.00 0.00 C ATOM 196 C GLU A 17 8.830 -4.978 3.010 1.00 0.00 C ATOM 197 O GLU A 17 9.570 -5.892 3.377 1.00 0.00 O ATOM 198 CB GLU A 17 9.402 -2.675 2.216 1.00 0.00 C ATOM 199 CG GLU A 17 10.162 -1.851 1.191 1.00 0.00 C ATOM 200 CD GLU A 17 9.606 -2.008 -0.212 1.00 0.00 C ATOM 201 OE1 GLU A 17 8.613 -1.323 -0.535 1.00 0.00 O ATOM 202 OE2 GLU A 17 10.163 -2.815 -0.984 1.00 0.00 O ATOM 0 H GLU A 17 7.503 -3.402 0.761 1.00 0.00 H new ATOM 0 HA GLU A 17 10.100 -4.514 1.353 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.435 -2.207 2.401 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.948 -2.660 3.159 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.126 -0.800 1.477 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.211 -2.147 1.197 1.00 0.00 H new ATOM 209 N CYS A 18 7.699 -4.670 3.635 1.00 0.00 N ATOM 210 CA CYS A 18 7.250 -5.402 4.812 1.00 0.00 C ATOM 211 C CYS A 18 6.269 -6.505 4.426 1.00 0.00 C ATOM 212 O CYS A 18 6.026 -7.432 5.198 1.00 0.00 O ATOM 213 CB CYS A 18 6.594 -4.449 5.813 1.00 0.00 C ATOM 214 SG CYS A 18 5.061 -3.674 5.207 1.00 0.00 S ATOM 0 H CYS A 18 7.076 -3.917 3.345 1.00 0.00 H new ATOM 0 HA CYS A 18 8.122 -5.862 5.276 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.374 -4.997 6.729 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.306 -3.666 6.073 1.00 0.00 H new ATOM 0 HG CYS A 18 5.262 -3.186 4.019 1.00 0.00 H new ATOM 219 N GLN A 19 5.708 -6.397 3.225 1.00 0.00 N ATOM 220 CA GLN A 19 4.753 -7.385 2.737 1.00 0.00 C ATOM 221 C GLN A 19 3.490 -7.389 3.591 1.00 0.00 C ATOM 222 O GLN A 19 2.995 -8.447 3.982 1.00 0.00 O ATOM 223 CB GLN A 19 5.385 -8.778 2.733 1.00 0.00 C ATOM 224 CG GLN A 19 6.675 -8.858 1.932 1.00 0.00 C ATOM 225 CD GLN A 19 6.430 -8.955 0.439 1.00 0.00 C ATOM 226 OE1 GLN A 19 5.294 -9.129 -0.006 1.00 0.00 O ATOM 227 NE2 GLN A 19 7.495 -8.841 -0.345 1.00 0.00 N ATOM 0 H GLN A 19 5.898 -5.636 2.573 1.00 0.00 H new ATOM 0 HA GLN A 19 4.479 -7.116 1.717 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.586 -9.080 3.761 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.669 -9.492 2.325 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.283 -7.977 2.140 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.248 -9.725 2.259 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.418 -8.698 0.066 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.391 -8.897 -1.358 1.00 0.00 H new ATOM 236 N LYS A 20 2.972 -6.200 3.878 1.00 0.00 N ATOM 237 CA LYS A 20 1.765 -6.065 4.685 1.00 0.00 C ATOM 238 C LYS A 20 0.515 -6.185 3.820 1.00 0.00 C ATOM 239 O LYS A 20 0.511 -5.778 2.659 1.00 0.00 O ATOM 240 CB LYS A 20 1.764 -4.721 5.418 1.00 0.00 C ATOM 241 CG LYS A 20 0.670 -4.601 6.465 1.00 0.00 C ATOM 242 CD LYS A 20 1.145 -5.087 7.825 1.00 0.00 C ATOM 243 CE LYS A 20 0.013 -5.091 8.841 1.00 0.00 C ATOM 244 NZ LYS A 20 -0.938 -6.213 8.608 1.00 0.00 N ATOM 0 H LYS A 20 3.370 -5.315 3.563 1.00 0.00 H new ATOM 0 HA LYS A 20 1.757 -6.872 5.418 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.732 -4.577 5.898 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.648 -3.919 4.689 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.349 -3.562 6.540 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.199 -5.181 6.153 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.554 -6.093 7.731 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.952 -4.446 8.180 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.428 -5.169 9.846 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.524 -4.144 8.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.636 -6.242 9.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.428 -6.070 7.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.415 -7.111 8.581 1.00 0.00 H new ATOM 258 N ALA A 21 -0.545 -6.746 4.393 1.00 0.00 N ATOM 259 CA ALA A 21 -1.802 -6.916 3.675 1.00 0.00 C ATOM 260 C ALA A 21 -2.759 -5.764 3.962 1.00 0.00 C ATOM 261 O ALA A 21 -3.023 -5.438 5.119 1.00 0.00 O ATOM 262 CB ALA A 21 -2.445 -8.244 4.044 1.00 0.00 C ATOM 0 H ALA A 21 -0.558 -7.091 5.353 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.585 -6.915 2.607 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.383 -8.358 3.500 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.772 -9.060 3.781 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.642 -8.268 5.116 1.00 0.00 H new ATOM 268 N PHE A 22 -3.275 -5.151 2.902 1.00 0.00 N ATOM 269 CA PHE A 22 -4.201 -4.034 3.041 1.00 0.00 C ATOM 270 C PHE A 22 -5.529 -4.340 2.354 1.00 0.00 C ATOM 271 O PHE A 22 -5.616 -5.242 1.522 1.00 0.00 O ATOM 272 CB PHE A 22 -3.591 -2.761 2.450 1.00 0.00 C ATOM 273 CG PHE A 22 -2.562 -2.122 3.339 1.00 0.00 C ATOM 274 CD1 PHE A 22 -1.226 -2.475 3.239 1.00 0.00 C ATOM 275 CD2 PHE A 22 -2.931 -1.168 4.274 1.00 0.00 C ATOM 276 CE1 PHE A 22 -0.277 -1.889 4.056 1.00 0.00 C ATOM 277 CE2 PHE A 22 -1.987 -0.578 5.093 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.658 -0.938 4.983 1.00 0.00 C ATOM 0 H PHE A 22 -3.067 -5.409 1.937 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.388 -3.880 4.104 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.133 -2.999 1.490 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.387 -2.043 2.254 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.922 -3.216 2.515 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.969 -0.882 4.364 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.761 -2.174 3.970 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.288 0.164 5.818 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.082 -0.477 5.620 1.00 0.00 H new ATOM 288 N ASN A 23 -6.561 -3.582 2.710 1.00 0.00 N ATOM 289 CA ASN A 23 -7.886 -3.772 2.130 1.00 0.00 C ATOM 290 C ASN A 23 -8.085 -2.865 0.920 1.00 0.00 C ATOM 291 O ASN A 23 -8.545 -3.307 -0.133 1.00 0.00 O ATOM 292 CB ASN A 23 -8.968 -3.493 3.175 1.00 0.00 C ATOM 293 CG ASN A 23 -8.883 -4.435 4.361 1.00 0.00 C ATOM 294 OD1 ASN A 23 -8.857 -5.655 4.199 1.00 0.00 O ATOM 295 ND2 ASN A 23 -8.841 -3.870 5.562 1.00 0.00 N ATOM 0 H ASN A 23 -6.505 -2.830 3.397 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.967 -4.808 1.802 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.876 -2.465 3.524 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.950 -3.585 2.711 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.785 -4.452 6.398 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -8.865 -2.854 5.649 1.00 0.00 H new ATOM 302 N THR A 24 -7.735 -1.592 1.078 1.00 0.00 N ATOM 303 CA THR A 24 -7.876 -0.622 0.000 1.00 0.00 C ATOM 304 C THR A 24 -6.514 -0.136 -0.484 1.00 0.00 C ATOM 305 O THR A 24 -5.552 -0.088 0.282 1.00 0.00 O ATOM 306 CB THR A 24 -8.713 0.593 0.443 1.00 0.00 C ATOM 307 OG1 THR A 24 -8.051 1.282 1.510 1.00 0.00 O ATOM 308 CG2 THR A 24 -10.099 0.159 0.895 1.00 0.00 C ATOM 0 H THR A 24 -7.352 -1.209 1.942 1.00 0.00 H new ATOM 0 HA THR A 24 -8.389 -1.130 -0.816 1.00 0.00 H new ATOM 0 HB THR A 24 -8.820 1.263 -0.410 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.589 2.054 1.785 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.672 1.034 1.203 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.611 -0.338 0.071 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.009 -0.530 1.735 1.00 0.00 H new ATOM 316 N LYS A 25 -6.439 0.223 -1.761 1.00 0.00 N ATOM 317 CA LYS A 25 -5.195 0.707 -2.348 1.00 0.00 C ATOM 318 C LYS A 25 -4.755 2.012 -1.692 1.00 0.00 C ATOM 319 O LYS A 25 -3.608 2.146 -1.264 1.00 0.00 O ATOM 320 CB LYS A 25 -5.365 0.914 -3.855 1.00 0.00 C ATOM 321 CG LYS A 25 -4.072 0.769 -4.639 1.00 0.00 C ATOM 322 CD LYS A 25 -4.332 0.683 -6.133 1.00 0.00 C ATOM 323 CE LYS A 25 -4.638 2.051 -6.725 1.00 0.00 C ATOM 324 NZ LYS A 25 -6.093 2.364 -6.675 1.00 0.00 N ATOM 0 H LYS A 25 -7.225 0.188 -2.410 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.424 -0.044 -2.175 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.091 0.194 -4.232 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.778 1.907 -4.032 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.422 1.619 -4.430 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.544 -0.125 -4.309 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.461 0.256 -6.631 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.168 0.009 -6.320 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.083 2.815 -6.180 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.295 2.084 -7.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.467 2.433 -7.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.593 1.609 -6.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.237 3.269 -6.183 1.00 0.00 H new ATOM 338 N SER A 26 -5.674 2.969 -1.614 1.00 0.00 N ATOM 339 CA SER A 26 -5.379 4.264 -1.011 1.00 0.00 C ATOM 340 C SER A 26 -4.666 4.091 0.327 1.00 0.00 C ATOM 341 O SER A 26 -3.677 4.766 0.608 1.00 0.00 O ATOM 342 CB SER A 26 -6.668 5.064 -0.815 1.00 0.00 C ATOM 343 OG SER A 26 -7.279 5.359 -2.059 1.00 0.00 O ATOM 0 H SER A 26 -6.628 2.872 -1.960 1.00 0.00 H new ATOM 0 HA SER A 26 -4.720 4.810 -1.686 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.360 4.498 -0.192 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.448 5.991 -0.286 1.00 0.00 H new ATOM 0 HG SER A 26 -8.102 5.869 -1.907 1.00 0.00 H new ATOM 349 N ASN A 27 -5.177 3.180 1.149 1.00 0.00 N ATOM 350 CA ASN A 27 -4.591 2.917 2.458 1.00 0.00 C ATOM 351 C ASN A 27 -3.152 2.430 2.322 1.00 0.00 C ATOM 352 O ASN A 27 -2.264 2.871 3.052 1.00 0.00 O ATOM 353 CB ASN A 27 -5.423 1.879 3.214 1.00 0.00 C ATOM 354 CG ASN A 27 -6.691 2.470 3.801 1.00 0.00 C ATOM 355 OD1 ASN A 27 -7.225 3.453 3.289 1.00 0.00 O ATOM 356 ND2 ASN A 27 -7.177 1.871 4.882 1.00 0.00 N ATOM 0 H ASN A 27 -5.996 2.612 0.932 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.588 3.850 3.021 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.684 1.065 2.538 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.822 1.449 4.015 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.027 2.224 5.322 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.700 1.058 5.272 1.00 0.00 H new ATOM 363 N LEU A 28 -2.929 1.518 1.382 1.00 0.00 N ATOM 364 CA LEU A 28 -1.597 0.970 1.148 1.00 0.00 C ATOM 365 C LEU A 28 -0.641 2.053 0.656 1.00 0.00 C ATOM 366 O LEU A 28 0.429 2.257 1.230 1.00 0.00 O ATOM 367 CB LEU A 28 -1.664 -0.169 0.129 1.00 0.00 C ATOM 368 CG LEU A 28 -0.326 -0.632 -0.448 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.584 -1.144 0.658 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.544 -1.707 -1.503 1.00 0.00 C ATOM 0 H LEU A 28 -3.653 1.142 0.770 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.220 0.581 2.094 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.149 -1.024 0.601 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.304 0.145 -0.696 1.00 0.00 H new ATOM 0 HG LEU A 28 0.158 0.221 -0.922 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.531 -1.469 0.228 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.767 -0.346 1.378 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.107 -1.984 1.162 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.419 -2.025 -1.903 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.050 -2.561 -1.053 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.157 -1.306 -2.310 1.00 0.00 H new ATOM 382 N ILE A 29 -1.037 2.744 -0.407 1.00 0.00 N ATOM 383 CA ILE A 29 -0.217 3.808 -0.973 1.00 0.00 C ATOM 384 C ILE A 29 0.312 4.734 0.116 1.00 0.00 C ATOM 385 O ILE A 29 1.493 5.082 0.131 1.00 0.00 O ATOM 386 CB ILE A 29 -1.007 4.642 -2.000 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.519 3.746 -3.130 1.00 0.00 C ATOM 388 CG2 ILE A 29 -0.138 5.760 -2.556 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.595 4.394 -3.974 1.00 0.00 C ATOM 0 H ILE A 29 -1.920 2.587 -0.893 1.00 0.00 H new ATOM 0 HA ILE A 29 0.622 3.326 -1.475 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.865 5.091 -1.499 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.682 3.470 -3.772 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.911 2.823 -2.702 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.710 6.340 -3.280 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.183 6.410 -1.742 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.737 5.332 -3.045 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.911 3.702 -4.755 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.449 4.645 -3.345 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.201 5.302 -4.431 1.00 0.00 H new ATOM 401 N VAL A 30 -0.569 5.129 1.030 1.00 0.00 N ATOM 402 CA VAL A 30 -0.191 6.012 2.126 1.00 0.00 C ATOM 403 C VAL A 30 0.848 5.355 3.028 1.00 0.00 C ATOM 404 O VAL A 30 1.726 6.025 3.572 1.00 0.00 O ATOM 405 CB VAL A 30 -1.414 6.409 2.975 1.00 0.00 C ATOM 406 CG1 VAL A 30 -0.992 7.297 4.136 1.00 0.00 C ATOM 407 CG2 VAL A 30 -2.457 7.104 2.113 1.00 0.00 C ATOM 0 H VAL A 30 -1.550 4.851 1.033 1.00 0.00 H new ATOM 0 HA VAL A 30 0.237 6.908 1.677 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.860 5.503 3.385 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.869 7.567 4.725 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.283 6.760 4.766 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.521 8.201 3.750 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.314 7.378 2.728 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.025 8.003 1.673 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.781 6.431 1.319 1.00 0.00 H new ATOM 417 N HIS A 31 0.743 4.039 3.181 1.00 0.00 N ATOM 418 CA HIS A 31 1.675 3.290 4.016 1.00 0.00 C ATOM 419 C HIS A 31 3.031 3.153 3.330 1.00 0.00 C ATOM 420 O HIS A 31 4.057 3.553 3.879 1.00 0.00 O ATOM 421 CB HIS A 31 1.109 1.905 4.332 1.00 0.00 C ATOM 422 CG HIS A 31 2.161 0.885 4.642 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.690 0.708 5.903 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.781 -0.018 3.846 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.591 -0.257 5.869 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.665 -0.715 4.632 1.00 0.00 N ATOM 0 H HIS A 31 0.022 3.469 2.738 1.00 0.00 H new ATOM 0 HA HIS A 31 1.813 3.840 4.947 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.430 1.984 5.181 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.519 1.560 3.483 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.427 1.240 6.733 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.612 -0.163 2.789 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.169 -0.611 6.710 1.00 0.00 H new ATOM 434 N GLN A 32 3.026 2.586 2.128 1.00 0.00 N ATOM 435 CA GLN A 32 4.256 2.396 1.368 1.00 0.00 C ATOM 436 C GLN A 32 5.219 3.557 1.592 1.00 0.00 C ATOM 437 O GLN A 32 6.389 3.353 1.915 1.00 0.00 O ATOM 438 CB GLN A 32 3.943 2.257 -0.123 1.00 0.00 C ATOM 439 CG GLN A 32 3.605 0.837 -0.544 1.00 0.00 C ATOM 440 CD GLN A 32 3.739 0.623 -2.039 1.00 0.00 C ATOM 441 OE1 GLN A 32 4.474 1.342 -2.717 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.027 -0.368 -2.562 1.00 0.00 N ATOM 0 H GLN A 32 2.184 2.250 1.660 1.00 0.00 H new ATOM 0 HA GLN A 32 4.732 1.480 1.719 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.106 2.910 -0.372 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.801 2.604 -0.700 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.261 0.141 -0.021 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.585 0.604 -0.238 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.431 -0.939 -1.963 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.076 -0.558 -3.563 1.00 0.00 H new