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 152:sc= 0.189 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -0.541 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.24 K(o=-1.7,f=-7.1!) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.102 K(o=-1.7,f=-2.4) USER MOD Set 2.1: A 24 THR OG1 : rot -160:sc= -0.141 USER MOD Set 2.2: A 27 ASN : amide:sc= -0.809 K(o=-0.95,f=0.3) 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= -2.5 K(o=-2.5,f=-7.8!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -1.62! C(o=-1.6!,f=-3.2!) 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 ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.329 -10.914 0.795 1.00 0.00 N ATOM 103 CA LYS A 11 -5.651 -9.535 0.451 1.00 0.00 C ATOM 104 C LYS A 11 -5.220 -9.215 -0.977 1.00 0.00 C ATOM 105 O LYS A 11 -4.192 -9.688 -1.461 1.00 0.00 O ATOM 106 CB LYS A 11 -4.972 -8.571 1.427 1.00 0.00 C ATOM 107 CG LYS A 11 -5.795 -8.287 2.672 1.00 0.00 C ATOM 108 CD LYS A 11 -5.708 -9.430 3.670 1.00 0.00 C ATOM 109 CE LYS A 11 -6.303 -9.041 5.015 1.00 0.00 C ATOM 110 NZ LYS A 11 -7.769 -9.296 5.069 1.00 0.00 N ATOM 0 HA LYS A 11 -6.732 -9.413 0.522 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.009 -8.987 1.725 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.768 -7.631 0.914 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.444 -7.367 3.139 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.836 -8.125 2.392 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.234 -10.300 3.276 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.666 -9.721 3.802 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.808 -9.603 5.807 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.111 -7.985 5.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.136 -9.018 6.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.245 -8.741 4.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.951 -10.308 4.913 1.00 0.00 H new ATOM 124 N PRO A 12 -6.023 -8.393 -1.669 1.00 0.00 N ATOM 125 CA PRO A 12 -5.743 -7.991 -3.051 1.00 0.00 C ATOM 126 C PRO A 12 -4.540 -7.060 -3.151 1.00 0.00 C ATOM 127 O PRO A 12 -3.885 -6.985 -4.191 1.00 0.00 O ATOM 128 CB PRO A 12 -7.021 -7.261 -3.473 1.00 0.00 C ATOM 129 CG PRO A 12 -7.614 -6.768 -2.199 1.00 0.00 C ATOM 130 CD PRO A 12 -7.265 -7.792 -1.155 1.00 0.00 C ATOM 0 HA PRO A 12 -5.495 -8.844 -3.682 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.801 -6.437 -4.152 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.705 -7.930 -3.995 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.213 -5.789 -1.935 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.694 -6.656 -2.289 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.115 -7.334 -0.177 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.054 -8.535 -1.041 1.00 0.00 H new ATOM 138 N PHE A 13 -4.253 -6.352 -2.064 1.00 0.00 N ATOM 139 CA PHE A 13 -3.128 -5.425 -2.030 1.00 0.00 C ATOM 140 C PHE A 13 -2.138 -5.810 -0.934 1.00 0.00 C ATOM 141 O PHE A 13 -2.518 -5.993 0.222 1.00 0.00 O ATOM 142 CB PHE A 13 -3.625 -3.995 -1.804 1.00 0.00 C ATOM 143 CG PHE A 13 -4.713 -3.582 -2.753 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.414 -3.220 -4.057 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.036 -3.554 -2.341 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.413 -2.840 -4.933 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.039 -3.175 -3.213 1.00 0.00 C ATOM 148 CZ PHE A 13 -6.727 -2.816 -4.509 1.00 0.00 C ATOM 0 H PHE A 13 -4.784 -6.402 -1.195 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.617 -5.478 -2.991 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.992 -3.904 -0.782 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.786 -3.307 -1.904 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.388 -3.235 -4.393 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.286 -3.831 -1.328 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.167 -2.562 -5.947 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.066 -3.160 -2.881 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.510 -2.517 -5.190 1.00 0.00 H new ATOM 158 N GLU A 14 -0.869 -5.932 -1.308 1.00 0.00 N ATOM 159 CA GLU A 14 0.175 -6.297 -0.358 1.00 0.00 C ATOM 160 C GLU A 14 1.429 -5.456 -0.577 1.00 0.00 C ATOM 161 O GLU A 14 1.894 -5.296 -1.706 1.00 0.00 O ATOM 162 CB GLU A 14 0.516 -7.783 -0.487 1.00 0.00 C ATOM 163 CG GLU A 14 1.316 -8.328 0.684 1.00 0.00 C ATOM 164 CD GLU A 14 1.255 -9.840 0.779 1.00 0.00 C ATOM 165 OE1 GLU A 14 0.862 -10.483 -0.217 1.00 0.00 O ATOM 166 OE2 GLU A 14 1.600 -10.381 1.851 1.00 0.00 O ATOM 0 H GLU A 14 -0.539 -5.784 -2.262 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.201 -6.103 0.647 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.409 -8.352 -0.581 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.081 -7.939 -1.406 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.356 -8.016 0.586 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.939 -7.894 1.610 1.00 0.00 H new ATOM 173 N CYS A 15 1.971 -4.918 0.511 1.00 0.00 N ATOM 174 CA CYS A 15 3.170 -4.092 0.440 1.00 0.00 C ATOM 175 C CYS A 15 4.283 -4.812 -0.317 1.00 0.00 C ATOM 176 O CYS A 15 4.151 -5.984 -0.669 1.00 0.00 O ATOM 177 CB CYS A 15 3.649 -3.728 1.847 1.00 0.00 C ATOM 178 SG CYS A 15 4.506 -2.124 1.949 1.00 0.00 S ATOM 0 H CYS A 15 1.598 -5.040 1.453 1.00 0.00 H new ATOM 0 HA CYS A 15 2.919 -3.178 -0.099 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.791 -3.713 2.519 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.320 -4.509 2.204 1.00 0.00 H new ATOM 0 HG CYS A 15 4.343 -1.620 3.136 1.00 0.00 H new ATOM 183 N SER A 16 5.379 -4.101 -0.564 1.00 0.00 N ATOM 184 CA SER A 16 6.513 -4.670 -1.282 1.00 0.00 C ATOM 185 C SER A 16 7.726 -4.800 -0.366 1.00 0.00 C ATOM 186 O SER A 16 8.552 -5.696 -0.537 1.00 0.00 O ATOM 187 CB SER A 16 6.864 -3.803 -2.493 1.00 0.00 C ATOM 188 OG SER A 16 7.535 -2.620 -2.095 1.00 0.00 O ATOM 0 H SER A 16 5.505 -3.130 -0.277 1.00 0.00 H new ATOM 0 HA SER A 16 6.231 -5.665 -1.626 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.494 -4.369 -3.179 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.954 -3.544 -3.035 1.00 0.00 H new ATOM 0 HG SER A 16 7.750 -2.084 -2.887 1.00 0.00 H new ATOM 194 N GLU A 17 7.825 -3.898 0.606 1.00 0.00 N ATOM 195 CA GLU A 17 8.938 -3.911 1.549 1.00 0.00 C ATOM 196 C GLU A 17 8.642 -4.836 2.726 1.00 0.00 C ATOM 197 O GLU A 17 9.311 -5.852 2.916 1.00 0.00 O ATOM 198 CB GLU A 17 9.222 -2.496 2.056 1.00 0.00 C ATOM 199 CG GLU A 17 9.954 -1.624 1.050 1.00 0.00 C ATOM 200 CD GLU A 17 11.410 -2.016 0.890 1.00 0.00 C ATOM 201 OE1 GLU A 17 12.083 -2.234 1.918 1.00 0.00 O ATOM 202 OE2 GLU A 17 11.876 -2.105 -0.266 1.00 0.00 O ATOM 0 H GLU A 17 7.149 -3.150 0.761 1.00 0.00 H new ATOM 0 HA GLU A 17 9.819 -4.285 1.028 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.279 -2.018 2.320 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.814 -2.558 2.969 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.455 -1.693 0.084 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.894 -0.583 1.366 1.00 0.00 H new ATOM 209 N CYS A 18 7.635 -4.476 3.515 1.00 0.00 N ATOM 210 CA CYS A 18 7.250 -5.271 4.675 1.00 0.00 C ATOM 211 C CYS A 18 6.282 -6.381 4.276 1.00 0.00 C ATOM 212 O CYS A 18 6.066 -7.329 5.031 1.00 0.00 O ATOM 213 CB CYS A 18 6.609 -4.379 5.740 1.00 0.00 C ATOM 214 SG CYS A 18 4.924 -3.822 5.329 1.00 0.00 S ATOM 0 H CYS A 18 7.071 -3.638 3.372 1.00 0.00 H new ATOM 0 HA CYS A 18 8.150 -5.728 5.087 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.580 -4.923 6.684 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.241 -3.505 5.895 1.00 0.00 H new ATOM 0 HG CYS A 18 4.930 -3.243 4.165 1.00 0.00 H new ATOM 219 N GLN A 19 5.704 -6.255 3.086 1.00 0.00 N ATOM 220 CA GLN A 19 4.759 -7.248 2.588 1.00 0.00 C ATOM 221 C GLN A 19 3.563 -7.380 3.525 1.00 0.00 C ATOM 222 O GLN A 19 3.212 -8.481 3.950 1.00 0.00 O ATOM 223 CB GLN A 19 5.449 -8.604 2.428 1.00 0.00 C ATOM 224 CG GLN A 19 6.478 -8.635 1.310 1.00 0.00 C ATOM 225 CD GLN A 19 5.856 -8.460 -0.061 1.00 0.00 C ATOM 226 OE1 GLN A 19 4.643 -8.289 -0.188 1.00 0.00 O ATOM 227 NE2 GLN A 19 6.686 -8.501 -1.098 1.00 0.00 N ATOM 0 H GLN A 19 5.873 -5.476 2.449 1.00 0.00 H new ATOM 0 HA GLN A 19 4.399 -6.914 1.615 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.937 -8.867 3.367 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.694 -9.366 2.237 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.212 -7.846 1.475 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.016 -9.583 1.342 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.684 -8.645 -0.947 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.325 -8.389 -2.045 1.00 0.00 H new ATOM 236 N LYS A 20 2.941 -6.250 3.845 1.00 0.00 N ATOM 237 CA LYS A 20 1.783 -6.239 4.732 1.00 0.00 C ATOM 238 C LYS A 20 0.488 -6.371 3.937 1.00 0.00 C ATOM 239 O LYS A 20 0.448 -6.076 2.743 1.00 0.00 O ATOM 240 CB LYS A 20 1.759 -4.949 5.555 1.00 0.00 C ATOM 241 CG LYS A 20 0.600 -4.874 6.534 1.00 0.00 C ATOM 242 CD LYS A 20 0.864 -3.859 7.634 1.00 0.00 C ATOM 243 CE LYS A 20 1.753 -4.436 8.724 1.00 0.00 C ATOM 244 NZ LYS A 20 2.320 -3.372 9.599 1.00 0.00 N ATOM 0 H LYS A 20 3.219 -5.330 3.503 1.00 0.00 H new ATOM 0 HA LYS A 20 1.864 -7.092 5.406 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.695 -4.862 6.106 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.707 -4.097 4.878 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.311 -4.605 6.000 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.432 -5.856 6.976 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.337 -2.974 7.208 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.083 -3.537 8.068 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.177 -5.136 9.330 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.565 -5.002 8.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.920 -3.806 10.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.891 -2.718 9.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.546 -2.848 10.054 1.00 0.00 H new ATOM 258 N ALA A 21 -0.569 -6.816 4.608 1.00 0.00 N ATOM 259 CA ALA A 21 -1.867 -6.984 3.965 1.00 0.00 C ATOM 260 C ALA A 21 -2.723 -5.733 4.121 1.00 0.00 C ATOM 261 O ALA A 21 -2.702 -5.080 5.165 1.00 0.00 O ATOM 262 CB ALA A 21 -2.587 -8.195 4.540 1.00 0.00 C ATOM 0 H ALA A 21 -0.552 -7.067 5.597 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.700 -7.146 2.900 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.555 -8.309 4.051 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.987 -9.089 4.370 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.736 -8.055 5.611 1.00 0.00 H new ATOM 268 N PHE A 22 -3.476 -5.402 3.077 1.00 0.00 N ATOM 269 CA PHE A 22 -4.339 -4.227 3.098 1.00 0.00 C ATOM 270 C PHE A 22 -5.662 -4.511 2.394 1.00 0.00 C ATOM 271 O PHE A 22 -5.869 -5.597 1.853 1.00 0.00 O ATOM 272 CB PHE A 22 -3.638 -3.041 2.432 1.00 0.00 C ATOM 273 CG PHE A 22 -2.632 -2.364 3.319 1.00 0.00 C ATOM 274 CD1 PHE A 22 -3.018 -1.342 4.172 1.00 0.00 C ATOM 275 CD2 PHE A 22 -1.301 -2.748 3.299 1.00 0.00 C ATOM 276 CE1 PHE A 22 -2.096 -0.717 4.990 1.00 0.00 C ATOM 277 CE2 PHE A 22 -0.375 -2.127 4.115 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.772 -1.110 4.960 1.00 0.00 C ATOM 0 H PHE A 22 -3.506 -5.931 2.206 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.548 -3.979 4.139 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.138 -3.386 1.527 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.388 -2.312 2.124 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.052 -1.030 4.198 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.984 -3.541 2.638 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.410 0.077 5.651 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.659 -2.437 4.092 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.049 -0.622 5.597 1.00 0.00 H new ATOM 288 N ASN A 23 -6.555 -3.527 2.405 1.00 0.00 N ATOM 289 CA ASN A 23 -7.859 -3.670 1.769 1.00 0.00 C ATOM 290 C ASN A 23 -7.974 -2.757 0.552 1.00 0.00 C ATOM 291 O ASN A 23 -8.325 -3.201 -0.542 1.00 0.00 O ATOM 292 CB ASN A 23 -8.975 -3.353 2.766 1.00 0.00 C ATOM 293 CG ASN A 23 -10.217 -2.806 2.090 1.00 0.00 C ATOM 294 OD1 ASN A 23 -10.493 -3.115 0.931 1.00 0.00 O ATOM 295 ND2 ASN A 23 -10.973 -1.988 2.814 1.00 0.00 N ATOM 0 H ASN A 23 -6.399 -2.621 2.848 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.961 -4.703 1.437 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.233 -4.257 3.317 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.612 -2.628 3.495 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.821 -1.588 2.413 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.705 -1.760 3.771 1.00 0.00 H new ATOM 302 N THR A 24 -7.676 -1.476 0.750 1.00 0.00 N ATOM 303 CA THR A 24 -7.746 -0.499 -0.329 1.00 0.00 C ATOM 304 C THR A 24 -6.355 -0.031 -0.739 1.00 0.00 C ATOM 305 O THR A 24 -5.443 0.036 0.086 1.00 0.00 O ATOM 306 CB THR A 24 -8.589 0.725 0.076 1.00 0.00 C ATOM 307 OG1 THR A 24 -8.217 1.163 1.388 1.00 0.00 O ATOM 308 CG2 THR A 24 -10.073 0.394 0.047 1.00 0.00 C ATOM 0 H THR A 24 -7.384 -1.091 1.648 1.00 0.00 H new ATOM 0 HA THR A 24 -8.222 -0.996 -1.174 1.00 0.00 H new ATOM 0 HB THR A 24 -8.398 1.524 -0.641 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.936 1.710 1.766 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.648 1.274 0.337 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.358 0.090 -0.960 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.278 -0.419 0.744 1.00 0.00 H new ATOM 316 N LYS A 25 -6.197 0.292 -2.018 1.00 0.00 N ATOM 317 CA LYS A 25 -4.916 0.756 -2.538 1.00 0.00 C ATOM 318 C LYS A 25 -4.449 2.005 -1.798 1.00 0.00 C ATOM 319 O LYS A 25 -3.320 2.062 -1.309 1.00 0.00 O ATOM 320 CB LYS A 25 -5.027 1.049 -4.036 1.00 0.00 C ATOM 321 CG LYS A 25 -3.686 1.084 -4.749 1.00 0.00 C ATOM 322 CD LYS A 25 -3.299 -0.287 -5.276 1.00 0.00 C ATOM 323 CE LYS A 25 -2.451 -0.182 -6.534 1.00 0.00 C ATOM 324 NZ LYS A 25 -3.286 -0.173 -7.767 1.00 0.00 N ATOM 0 H LYS A 25 -6.941 0.241 -2.714 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.181 -0.033 -2.382 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.657 0.290 -4.501 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.528 2.007 -4.174 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.731 1.793 -5.576 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.918 1.442 -4.064 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.748 -0.830 -4.509 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.199 -0.863 -5.490 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.853 0.728 -6.494 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.754 -1.019 -6.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.671 -0.100 -8.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.838 -1.053 -7.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.933 0.641 -7.742 1.00 0.00 H new ATOM 338 N SER A 26 -5.324 3.002 -1.718 1.00 0.00 N ATOM 339 CA SER A 26 -4.999 4.251 -1.039 1.00 0.00 C ATOM 340 C SER A 26 -4.280 3.982 0.279 1.00 0.00 C ATOM 341 O SER A 26 -3.169 4.462 0.502 1.00 0.00 O ATOM 342 CB SER A 26 -6.271 5.062 -0.783 1.00 0.00 C ATOM 343 OG SER A 26 -5.964 6.418 -0.506 1.00 0.00 O ATOM 0 H SER A 26 -6.263 2.969 -2.115 1.00 0.00 H new ATOM 0 HA SER A 26 -4.334 4.825 -1.685 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.924 5.004 -1.654 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.818 4.631 0.055 1.00 0.00 H new ATOM 0 HG SER A 26 -6.793 6.915 -0.348 1.00 0.00 H new ATOM 349 N ASN A 27 -4.922 3.210 1.150 1.00 0.00 N ATOM 350 CA ASN A 27 -4.345 2.877 2.447 1.00 0.00 C ATOM 351 C ASN A 27 -2.926 2.340 2.289 1.00 0.00 C ATOM 352 O ASN A 27 -2.006 2.773 2.984 1.00 0.00 O ATOM 353 CB ASN A 27 -5.216 1.844 3.166 1.00 0.00 C ATOM 354 CG ASN A 27 -6.398 2.478 3.874 1.00 0.00 C ATOM 355 OD1 ASN A 27 -6.559 2.335 5.086 1.00 0.00 O ATOM 356 ND2 ASN A 27 -7.233 3.182 3.118 1.00 0.00 N ATOM 0 H ASN A 27 -5.842 2.803 0.981 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.306 3.788 3.044 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.578 1.112 2.444 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.609 1.303 3.891 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.047 3.631 3.539 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.060 3.274 2.117 1.00 0.00 H new ATOM 363 N LEU A 28 -2.756 1.395 1.371 1.00 0.00 N ATOM 364 CA LEU A 28 -1.448 0.799 1.121 1.00 0.00 C ATOM 365 C LEU A 28 -0.439 1.859 0.692 1.00 0.00 C ATOM 366 O LEU A 28 0.668 1.928 1.227 1.00 0.00 O ATOM 367 CB LEU A 28 -1.557 -0.283 0.044 1.00 0.00 C ATOM 368 CG LEU A 28 -0.236 -0.771 -0.553 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.673 -1.316 0.537 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.491 -1.828 -1.617 1.00 0.00 C ATOM 0 H LEU A 28 -3.507 1.025 0.788 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.099 0.347 2.049 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.079 -1.140 0.470 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.179 0.099 -0.765 1.00 0.00 H new ATOM 0 HG LEU A 28 0.264 0.076 -1.023 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.608 -1.659 0.094 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.882 -0.530 1.263 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.182 -2.151 1.037 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.460 -2.164 -2.031 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.012 -2.675 -1.171 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.103 -1.403 -2.412 1.00 0.00 H new ATOM 382 N ILE A 29 -0.830 2.684 -0.273 1.00 0.00 N ATOM 383 CA ILE A 29 0.040 3.743 -0.770 1.00 0.00 C ATOM 384 C ILE A 29 0.544 4.621 0.370 1.00 0.00 C ATOM 385 O ILE A 29 1.748 4.826 0.524 1.00 0.00 O ATOM 386 CB ILE A 29 -0.684 4.627 -1.803 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.142 3.786 -2.996 1.00 0.00 C ATOM 388 CG2 ILE A 29 0.225 5.758 -2.262 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.200 4.460 -3.840 1.00 0.00 C ATOM 0 H ILE A 29 -1.743 2.640 -0.726 1.00 0.00 H new ATOM 0 HA ILE A 29 0.888 3.255 -1.251 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.565 5.063 -1.332 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.279 3.559 -3.622 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.531 2.835 -2.632 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.301 6.374 -2.992 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.505 6.370 -1.405 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.123 5.341 -2.719 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.477 3.806 -4.667 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.079 4.663 -3.228 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.808 5.398 -4.234 1.00 0.00 H new ATOM 401 N VAL A 30 -0.386 5.137 1.168 1.00 0.00 N ATOM 402 CA VAL A 30 -0.036 5.991 2.297 1.00 0.00 C ATOM 403 C VAL A 30 0.881 5.263 3.273 1.00 0.00 C ATOM 404 O VAL A 30 1.654 5.888 4.000 1.00 0.00 O ATOM 405 CB VAL A 30 -1.292 6.470 3.049 1.00 0.00 C ATOM 406 CG1 VAL A 30 -0.904 7.311 4.255 1.00 0.00 C ATOM 407 CG2 VAL A 30 -2.206 7.250 2.116 1.00 0.00 C ATOM 0 H VAL A 30 -1.387 4.978 1.053 1.00 0.00 H new ATOM 0 HA VAL A 30 0.486 6.857 1.889 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.836 5.596 3.406 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.804 7.640 4.774 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.292 6.715 4.932 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.337 8.181 3.924 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.088 7.581 2.664 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.674 8.118 1.727 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.512 6.611 1.288 1.00 0.00 H new ATOM 417 N HIS A 31 0.792 3.937 3.284 1.00 0.00 N ATOM 418 CA HIS A 31 1.615 3.122 4.171 1.00 0.00 C ATOM 419 C HIS A 31 2.976 2.840 3.542 1.00 0.00 C ATOM 420 O HIS A 31 3.969 2.661 4.246 1.00 0.00 O ATOM 421 CB HIS A 31 0.906 1.807 4.494 1.00 0.00 C ATOM 422 CG HIS A 31 1.831 0.728 4.967 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.335 0.678 6.250 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.342 -0.347 4.322 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.117 -0.379 6.372 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.138 -1.018 5.217 1.00 0.00 N ATOM 0 H HIS A 31 0.158 3.404 2.689 1.00 0.00 H new ATOM 0 HA HIS A 31 1.770 3.678 5.096 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.152 1.989 5.260 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.380 1.459 3.605 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.158 -0.625 3.295 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.649 -0.671 7.265 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.661 -1.872 5.021 1.00 0.00 H new ATOM 434 N GLN A 32 3.011 2.800 2.214 1.00 0.00 N ATOM 435 CA GLN A 32 4.250 2.537 1.491 1.00 0.00 C ATOM 436 C GLN A 32 5.224 3.702 1.640 1.00 0.00 C ATOM 437 O GLN A 32 6.422 3.500 1.838 1.00 0.00 O ATOM 438 CB GLN A 32 3.959 2.286 0.011 1.00 0.00 C ATOM 439 CG GLN A 32 3.397 0.902 -0.272 1.00 0.00 C ATOM 440 CD GLN A 32 3.741 0.406 -1.663 1.00 0.00 C ATOM 441 OE1 GLN A 32 3.890 1.195 -2.597 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.869 -0.907 -1.809 1.00 0.00 N ATOM 0 H GLN A 32 2.197 2.946 1.617 1.00 0.00 H new ATOM 0 HA GLN A 32 4.709 1.646 1.919 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.252 3.036 -0.344 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.878 2.419 -0.559 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.783 0.199 0.466 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.313 0.923 -0.155 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.737 -1.524 -1.008 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.099 -1.299 -2.722 1.00 0.00 H new