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= 0.114 USER MOD Set 1.2: A 18 CYS SG : rot 150:sc= -1.03 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.192 K(o=-1.1,f=-4.6) USER MOD Set 2.1: A 23 ASN : amide:sc= -1.61 K(o=-2.7,f=-1.8!) USER MOD Set 2.2: A 24 THR OG1 : rot 180:sc= 0 USER MOD Set 2.3: A 27 ASN : amide:sc= -1.08 X(o=-2.7,f=-2.3!) 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= 0 X(o=0,f=-0.014) USER MOD Single : A 20 LYS NZ :NH3+ 162:sc= -0.0324 (180deg=-0.269) 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=-0.54) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.198 -10.802 0.492 1.00 0.00 N ATOM 103 CA LYS A 11 -5.573 -9.417 0.231 1.00 0.00 C ATOM 104 C LYS A 11 -5.176 -9.002 -1.182 1.00 0.00 C ATOM 105 O LYS A 11 -4.165 -9.448 -1.725 1.00 0.00 O ATOM 106 CB LYS A 11 -4.911 -8.488 1.252 1.00 0.00 C ATOM 107 CG LYS A 11 -5.332 -8.761 2.685 1.00 0.00 C ATOM 108 CD LYS A 11 -6.759 -8.307 2.944 1.00 0.00 C ATOM 109 CE LYS A 11 -7.101 -8.362 4.425 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.377 -7.656 4.726 1.00 0.00 N ATOM 0 HA LYS A 11 -6.656 -9.336 0.323 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.828 -8.589 1.175 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.153 -7.455 1.002 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.245 -9.827 2.894 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.656 -8.246 3.368 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.891 -7.289 2.577 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.450 -8.939 2.386 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.178 -9.402 4.742 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.292 -7.912 5.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.575 -7.716 5.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.295 -6.657 4.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.153 -8.101 4.196 1.00 0.00 H new ATOM 124 N PRO A 12 -5.989 -8.127 -1.793 1.00 0.00 N ATOM 125 CA PRO A 12 -5.742 -7.631 -3.150 1.00 0.00 C ATOM 126 C PRO A 12 -4.532 -6.705 -3.217 1.00 0.00 C ATOM 127 O PRO A 12 -3.916 -6.548 -4.271 1.00 0.00 O ATOM 128 CB PRO A 12 -7.023 -6.864 -3.486 1.00 0.00 C ATOM 129 CG PRO A 12 -7.577 -6.455 -2.165 1.00 0.00 C ATOM 130 CD PRO A 12 -7.211 -7.554 -1.205 1.00 0.00 C ATOM 0 HA PRO A 12 -5.519 -8.440 -3.846 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.813 -5.997 -4.113 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.727 -7.490 -4.034 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.158 -5.501 -1.844 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.658 -6.327 -2.218 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.031 -7.168 -0.202 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.004 -8.297 -1.123 1.00 0.00 H new ATOM 138 N PHE A 13 -4.197 -6.093 -2.086 1.00 0.00 N ATOM 139 CA PHE A 13 -3.061 -5.182 -2.017 1.00 0.00 C ATOM 140 C PHE A 13 -2.063 -5.636 -0.956 1.00 0.00 C ATOM 141 O PHE A 13 -2.430 -5.875 0.194 1.00 0.00 O ATOM 142 CB PHE A 13 -3.538 -3.761 -1.710 1.00 0.00 C ATOM 143 CG PHE A 13 -4.593 -3.265 -2.657 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.242 -2.712 -3.878 1.00 0.00 C ATOM 145 CD2 PHE A 13 -5.936 -3.350 -2.326 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.210 -2.255 -4.753 1.00 0.00 C ATOM 147 CE2 PHE A 13 -6.908 -2.895 -3.196 1.00 0.00 C ATOM 148 CZ PHE A 13 -6.545 -2.346 -4.410 1.00 0.00 C ATOM 0 H PHE A 13 -4.696 -6.212 -1.205 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.562 -5.189 -2.986 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.930 -3.730 -0.693 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.684 -3.084 -1.743 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.199 -2.637 -4.150 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.226 -3.777 -1.377 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.923 -1.828 -5.703 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.951 -2.969 -2.927 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.304 -1.988 -5.090 1.00 0.00 H new ATOM 158 N GLU A 14 -0.800 -5.752 -1.352 1.00 0.00 N ATOM 159 CA GLU A 14 0.251 -6.179 -0.435 1.00 0.00 C ATOM 160 C GLU A 14 1.529 -5.375 -0.660 1.00 0.00 C ATOM 161 O GLU A 14 1.958 -5.175 -1.797 1.00 0.00 O ATOM 162 CB GLU A 14 0.537 -7.672 -0.612 1.00 0.00 C ATOM 163 CG GLU A 14 1.400 -8.261 0.492 1.00 0.00 C ATOM 164 CD GLU A 14 2.064 -9.561 0.082 1.00 0.00 C ATOM 165 OE1 GLU A 14 2.782 -9.564 -0.939 1.00 0.00 O ATOM 166 OE2 GLU A 14 1.867 -10.575 0.784 1.00 0.00 O ATOM 0 H GLU A 14 -0.479 -5.557 -2.300 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.096 -6.001 0.583 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.409 -8.213 -0.650 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.032 -7.828 -1.571 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.166 -7.539 0.773 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.785 -8.434 1.375 1.00 0.00 H new ATOM 173 N CYS A 15 2.132 -4.917 0.431 1.00 0.00 N ATOM 174 CA CYS A 15 3.360 -4.135 0.356 1.00 0.00 C ATOM 175 C CYS A 15 4.468 -4.926 -0.333 1.00 0.00 C ATOM 176 O CYS A 15 4.292 -6.097 -0.669 1.00 0.00 O ATOM 177 CB CYS A 15 3.811 -3.718 1.757 1.00 0.00 C ATOM 178 SG CYS A 15 4.742 -2.153 1.803 1.00 0.00 S ATOM 0 H CYS A 15 1.790 -5.074 1.379 1.00 0.00 H new ATOM 0 HA CYS A 15 3.156 -3.241 -0.233 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.934 -3.625 2.397 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.431 -4.510 2.178 1.00 0.00 H new ATOM 0 HG CYS A 15 5.586 -2.179 2.791 1.00 0.00 H new ATOM 183 N SER A 16 5.610 -4.278 -0.541 1.00 0.00 N ATOM 184 CA SER A 16 6.746 -4.919 -1.193 1.00 0.00 C ATOM 185 C SER A 16 7.935 -5.013 -0.242 1.00 0.00 C ATOM 186 O SER A 16 8.759 -5.921 -0.350 1.00 0.00 O ATOM 187 CB SER A 16 7.143 -4.144 -2.450 1.00 0.00 C ATOM 188 OG SER A 16 8.172 -4.813 -3.158 1.00 0.00 O ATOM 0 H SER A 16 5.773 -3.309 -0.267 1.00 0.00 H new ATOM 0 HA SER A 16 6.449 -5.929 -1.477 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.273 -4.022 -3.096 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.478 -3.144 -2.174 1.00 0.00 H new ATOM 0 HG SER A 16 8.407 -4.298 -3.958 1.00 0.00 H new ATOM 194 N GLU A 17 8.018 -4.067 0.688 1.00 0.00 N ATOM 195 CA GLU A 17 9.107 -4.042 1.657 1.00 0.00 C ATOM 196 C GLU A 17 8.787 -4.927 2.858 1.00 0.00 C ATOM 197 O GLU A 17 9.506 -5.884 3.148 1.00 0.00 O ATOM 198 CB GLU A 17 9.373 -2.609 2.122 1.00 0.00 C ATOM 199 CG GLU A 17 10.210 -1.798 1.148 1.00 0.00 C ATOM 200 CD GLU A 17 11.696 -2.062 1.295 1.00 0.00 C ATOM 201 OE1 GLU A 17 12.094 -3.245 1.261 1.00 0.00 O ATOM 202 OE2 GLU A 17 12.461 -1.086 1.445 1.00 0.00 O ATOM 0 H GLU A 17 7.344 -3.308 0.791 1.00 0.00 H new ATOM 0 HA GLU A 17 10.002 -4.430 1.170 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.420 -2.104 2.277 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.879 -2.637 3.087 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.902 -2.031 0.129 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.016 -0.737 1.304 1.00 0.00 H new ATOM 209 N CYS A 18 7.703 -4.601 3.554 1.00 0.00 N ATOM 210 CA CYS A 18 7.287 -5.364 4.724 1.00 0.00 C ATOM 211 C CYS A 18 6.259 -6.426 4.344 1.00 0.00 C ATOM 212 O CYS A 18 5.968 -7.329 5.127 1.00 0.00 O ATOM 213 CB CYS A 18 6.702 -4.430 5.786 1.00 0.00 C ATOM 214 SG CYS A 18 5.143 -3.626 5.293 1.00 0.00 S ATOM 0 H CYS A 18 7.097 -3.813 3.327 1.00 0.00 H new ATOM 0 HA CYS A 18 8.166 -5.863 5.132 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.532 -4.999 6.700 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.437 -3.660 6.022 1.00 0.00 H new ATOM 0 HG CYS A 18 4.417 -3.404 6.348 1.00 0.00 H new ATOM 219 N GLN A 19 5.715 -6.309 3.137 1.00 0.00 N ATOM 220 CA GLN A 19 4.720 -7.259 2.653 1.00 0.00 C ATOM 221 C GLN A 19 3.513 -7.305 3.584 1.00 0.00 C ATOM 222 O GLN A 19 3.131 -8.369 4.070 1.00 0.00 O ATOM 223 CB GLN A 19 5.335 -8.654 2.527 1.00 0.00 C ATOM 224 CG GLN A 19 6.090 -8.871 1.225 1.00 0.00 C ATOM 225 CD GLN A 19 7.120 -9.979 1.325 1.00 0.00 C ATOM 226 OE1 GLN A 19 6.840 -11.057 1.850 1.00 0.00 O ATOM 227 NE2 GLN A 19 8.320 -9.719 0.820 1.00 0.00 N ATOM 0 H GLN A 19 5.946 -5.567 2.477 1.00 0.00 H new ATOM 0 HA GLN A 19 4.385 -6.927 1.670 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.014 -8.819 3.363 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.544 -9.399 2.607 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.380 -9.111 0.433 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.586 -7.944 0.938 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.508 -8.812 0.394 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.054 -10.427 0.858 1.00 0.00 H new ATOM 236 N LYS A 20 2.917 -6.143 3.829 1.00 0.00 N ATOM 237 CA LYS A 20 1.752 -6.049 4.701 1.00 0.00 C ATOM 238 C LYS A 20 0.462 -6.217 3.906 1.00 0.00 C ATOM 239 O LYS A 20 0.381 -5.818 2.744 1.00 0.00 O ATOM 240 CB LYS A 20 1.743 -4.704 5.431 1.00 0.00 C ATOM 241 CG LYS A 20 0.793 -4.661 6.615 1.00 0.00 C ATOM 242 CD LYS A 20 1.480 -5.098 7.898 1.00 0.00 C ATOM 243 CE LYS A 20 0.473 -5.365 9.006 1.00 0.00 C ATOM 244 NZ LYS A 20 -0.350 -6.574 8.729 1.00 0.00 N ATOM 0 H LYS A 20 3.222 -5.253 3.436 1.00 0.00 H new ATOM 0 HA LYS A 20 1.813 -6.853 5.434 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.752 -4.481 5.777 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.468 -3.919 4.726 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.406 -3.649 6.735 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.062 -5.309 6.420 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.064 -5.999 7.711 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.179 -4.326 8.219 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.999 -5.493 9.952 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.180 -4.500 9.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.796 -6.900 9.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.087 -6.340 8.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.257 -7.328 8.349 1.00 0.00 H new ATOM 258 N ALA A 21 -0.546 -6.809 4.539 1.00 0.00 N ATOM 259 CA ALA A 21 -1.833 -7.026 3.891 1.00 0.00 C ATOM 260 C ALA A 21 -2.775 -5.852 4.134 1.00 0.00 C ATOM 261 O ALA A 21 -3.032 -5.476 5.278 1.00 0.00 O ATOM 262 CB ALA A 21 -2.462 -8.320 4.385 1.00 0.00 C ATOM 0 H ALA A 21 -0.496 -7.147 5.500 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.662 -7.105 2.817 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.423 -8.469 3.892 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.802 -9.156 4.154 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.612 -8.263 5.463 1.00 0.00 H new ATOM 268 N PHE A 22 -3.287 -5.276 3.052 1.00 0.00 N ATOM 269 CA PHE A 22 -4.200 -4.142 3.149 1.00 0.00 C ATOM 270 C PHE A 22 -5.546 -4.472 2.509 1.00 0.00 C ATOM 271 O PHE A 22 -5.720 -5.536 1.918 1.00 0.00 O ATOM 272 CB PHE A 22 -3.590 -2.911 2.476 1.00 0.00 C ATOM 273 CG PHE A 22 -2.493 -2.271 3.278 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.784 -1.302 4.225 1.00 0.00 C ATOM 275 CD2 PHE A 22 -1.171 -2.638 3.084 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.776 -0.712 4.965 1.00 0.00 C ATOM 277 CE2 PHE A 22 -0.160 -2.051 3.821 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.463 -1.086 4.762 1.00 0.00 C ATOM 0 H PHE A 22 -3.086 -5.575 2.098 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.363 -3.927 4.205 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.196 -3.198 1.501 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.376 -2.177 2.299 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.809 -1.004 4.387 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.928 -3.391 2.349 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.016 0.041 5.701 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.866 -2.347 3.661 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.326 -0.625 5.338 1.00 0.00 H new ATOM 288 N ASN A 23 -6.494 -3.549 2.632 1.00 0.00 N ATOM 289 CA ASN A 23 -7.825 -3.741 2.067 1.00 0.00 C ATOM 290 C ASN A 23 -7.990 -2.941 0.779 1.00 0.00 C ATOM 291 O ASN A 23 -8.464 -3.460 -0.232 1.00 0.00 O ATOM 292 CB ASN A 23 -8.896 -3.327 3.079 1.00 0.00 C ATOM 293 CG ASN A 23 -8.541 -2.043 3.803 1.00 0.00 C ATOM 294 OD1 ASN A 23 -7.640 -2.019 4.643 1.00 0.00 O ATOM 295 ND2 ASN A 23 -9.249 -0.966 3.481 1.00 0.00 N ATOM 0 H ASN A 23 -6.366 -2.661 3.117 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.944 -4.799 1.834 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.848 -3.199 2.564 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.032 -4.126 3.808 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -9.055 -0.074 3.935 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -9.986 -1.031 2.779 1.00 0.00 H new ATOM 302 N THR A 24 -7.595 -1.672 0.822 1.00 0.00 N ATOM 303 CA THR A 24 -7.699 -0.799 -0.340 1.00 0.00 C ATOM 304 C THR A 24 -6.328 -0.286 -0.767 1.00 0.00 C ATOM 305 O THR A 24 -5.374 -0.312 0.011 1.00 0.00 O ATOM 306 CB THR A 24 -8.620 0.403 -0.060 1.00 0.00 C ATOM 307 OG1 THR A 24 -8.216 1.059 1.148 1.00 0.00 O ATOM 308 CG2 THR A 24 -10.069 -0.042 0.060 1.00 0.00 C ATOM 0 H THR A 24 -7.200 -1.226 1.650 1.00 0.00 H new ATOM 0 HA THR A 24 -8.128 -1.395 -1.145 1.00 0.00 H new ATOM 0 HB THR A 24 -8.538 1.098 -0.896 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.806 1.823 1.318 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.700 0.824 0.258 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.383 -0.515 -0.871 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.164 -0.755 0.879 1.00 0.00 H new ATOM 316 N LYS A 25 -6.236 0.183 -2.007 1.00 0.00 N ATOM 317 CA LYS A 25 -4.983 0.705 -2.537 1.00 0.00 C ATOM 318 C LYS A 25 -4.584 1.992 -1.823 1.00 0.00 C ATOM 319 O LYS A 25 -3.493 2.089 -1.261 1.00 0.00 O ATOM 320 CB LYS A 25 -5.109 0.962 -4.040 1.00 0.00 C ATOM 321 CG LYS A 25 -3.788 0.873 -4.785 1.00 0.00 C ATOM 322 CD LYS A 25 -3.967 1.137 -6.271 1.00 0.00 C ATOM 323 CE LYS A 25 -2.629 1.192 -6.993 1.00 0.00 C ATOM 324 NZ LYS A 25 -2.762 1.753 -8.366 1.00 0.00 N ATOM 0 H LYS A 25 -7.016 0.212 -2.664 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.207 -0.041 -2.365 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.806 0.241 -4.466 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.539 1.951 -4.196 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.085 1.594 -4.368 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.353 -0.116 -4.640 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.586 0.354 -6.709 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.497 2.079 -6.413 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.931 1.801 -6.418 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.206 0.189 -7.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.829 1.774 -8.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.408 1.158 -8.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.142 2.720 -8.311 1.00 0.00 H new ATOM 338 N SER A 26 -5.475 2.978 -1.847 1.00 0.00 N ATOM 339 CA SER A 26 -5.215 4.260 -1.203 1.00 0.00 C ATOM 340 C SER A 26 -4.558 4.060 0.160 1.00 0.00 C ATOM 341 O SER A 26 -3.514 4.643 0.449 1.00 0.00 O ATOM 342 CB SER A 26 -6.516 5.048 -1.044 1.00 0.00 C ATOM 343 OG SER A 26 -7.197 5.163 -2.281 1.00 0.00 O ATOM 0 H SER A 26 -6.384 2.913 -2.306 1.00 0.00 H new ATOM 0 HA SER A 26 -4.532 4.825 -1.837 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.158 4.552 -0.316 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.298 6.041 -0.652 1.00 0.00 H new ATOM 0 HG SER A 26 -8.026 5.669 -2.152 1.00 0.00 H new ATOM 349 N ASN A 27 -5.178 3.231 0.993 1.00 0.00 N ATOM 350 CA ASN A 27 -4.656 2.954 2.326 1.00 0.00 C ATOM 351 C ASN A 27 -3.200 2.503 2.256 1.00 0.00 C ATOM 352 O ASN A 27 -2.334 3.054 2.938 1.00 0.00 O ATOM 353 CB ASN A 27 -5.501 1.881 3.015 1.00 0.00 C ATOM 354 CG ASN A 27 -6.713 2.463 3.716 1.00 0.00 C ATOM 355 OD1 ASN A 27 -6.860 3.681 3.819 1.00 0.00 O ATOM 356 ND2 ASN A 27 -7.589 1.592 4.204 1.00 0.00 N ATOM 0 H ASN A 27 -6.043 2.739 0.768 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.706 3.875 2.907 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.828 1.150 2.276 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.886 1.348 3.740 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.424 1.924 4.687 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.427 0.591 4.096 1.00 0.00 H new ATOM 363 N LEU A 28 -2.937 1.499 1.427 1.00 0.00 N ATOM 364 CA LEU A 28 -1.585 0.973 1.267 1.00 0.00 C ATOM 365 C LEU A 28 -0.621 2.073 0.835 1.00 0.00 C ATOM 366 O LEU A 28 0.399 2.308 1.484 1.00 0.00 O ATOM 367 CB LEU A 28 -1.576 -0.160 0.240 1.00 0.00 C ATOM 368 CG LEU A 28 -0.206 -0.553 -0.314 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.690 -1.076 0.798 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.355 -1.592 -1.416 1.00 0.00 C ATOM 0 H LEU A 28 -3.641 1.033 0.855 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.256 0.584 2.231 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.027 -1.041 0.697 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.214 0.129 -0.595 1.00 0.00 H new ATOM 0 HG LEU A 28 0.261 0.335 -0.740 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.660 -1.351 0.385 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.823 -0.301 1.553 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.229 -1.952 1.255 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.630 -1.860 -1.799 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.843 -2.480 -1.015 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.959 -1.181 -2.225 1.00 0.00 H new ATOM 382 N ILE A 29 -0.952 2.746 -0.262 1.00 0.00 N ATOM 383 CA ILE A 29 -0.117 3.824 -0.778 1.00 0.00 C ATOM 384 C ILE A 29 0.366 4.732 0.348 1.00 0.00 C ATOM 385 O ILE A 29 1.560 5.006 0.471 1.00 0.00 O ATOM 386 CB ILE A 29 -0.871 4.672 -1.818 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.276 3.809 -3.015 1.00 0.00 C ATOM 388 CG2 ILE A 29 -0.012 5.844 -2.270 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.356 4.431 -3.872 1.00 0.00 C ATOM 0 H ILE A 29 -1.792 2.564 -0.811 1.00 0.00 H new ATOM 0 HA ILE A 29 0.742 3.355 -1.258 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.776 5.067 -1.356 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.397 3.622 -3.632 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.623 2.841 -2.654 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.559 6.434 -3.005 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.231 6.470 -1.411 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.908 5.469 -2.718 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.592 3.764 -4.701 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.250 4.592 -3.270 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.005 5.386 -4.263 1.00 0.00 H new ATOM 401 N VAL A 30 -0.570 5.195 1.170 1.00 0.00 N ATOM 402 CA VAL A 30 -0.240 6.071 2.288 1.00 0.00 C ATOM 403 C VAL A 30 0.786 5.421 3.211 1.00 0.00 C ATOM 404 O VAL A 30 1.591 6.107 3.842 1.00 0.00 O ATOM 405 CB VAL A 30 -1.494 6.432 3.107 1.00 0.00 C ATOM 406 CG1 VAL A 30 -1.117 7.272 4.318 1.00 0.00 C ATOM 407 CG2 VAL A 30 -2.506 7.161 2.236 1.00 0.00 C ATOM 0 H VAL A 30 -1.563 4.978 1.083 1.00 0.00 H new ATOM 0 HA VAL A 30 0.182 6.982 1.863 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.953 5.510 3.463 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.015 7.517 4.884 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.431 6.710 4.951 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.634 8.192 3.987 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.386 7.409 2.830 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.060 8.077 1.849 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.799 6.520 1.404 1.00 0.00 H new ATOM 417 N HIS A 31 0.751 4.095 3.284 1.00 0.00 N ATOM 418 CA HIS A 31 1.679 3.351 4.129 1.00 0.00 C ATOM 419 C HIS A 31 3.030 3.187 3.440 1.00 0.00 C ATOM 420 O HIS A 31 4.063 3.587 3.976 1.00 0.00 O ATOM 421 CB HIS A 31 1.100 1.979 4.475 1.00 0.00 C ATOM 422 CG HIS A 31 2.139 0.967 4.847 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.677 0.872 6.113 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.737 0.000 4.112 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.563 -0.107 6.140 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.618 -0.653 4.938 1.00 0.00 N ATOM 0 H HIS A 31 0.091 3.513 2.769 1.00 0.00 H new ATOM 0 HA HIS A 31 1.827 3.917 5.049 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.398 2.088 5.302 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.532 1.608 3.622 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.555 -0.217 3.070 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.144 -0.410 6.999 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.217 -1.433 4.668 1.00 0.00 H new ATOM 434 N GLN A 32 3.013 2.597 2.249 1.00 0.00 N ATOM 435 CA GLN A 32 4.237 2.379 1.488 1.00 0.00 C ATOM 436 C GLN A 32 5.206 3.543 1.671 1.00 0.00 C ATOM 437 O GLN A 32 6.390 3.340 1.942 1.00 0.00 O ATOM 438 CB GLN A 32 3.915 2.198 0.004 1.00 0.00 C ATOM 439 CG GLN A 32 3.584 0.764 -0.376 1.00 0.00 C ATOM 440 CD GLN A 32 3.401 0.583 -1.870 1.00 0.00 C ATOM 441 OE1 GLN A 32 3.061 1.527 -2.585 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.627 -0.634 -2.352 1.00 0.00 N ATOM 0 H GLN A 32 2.166 2.262 1.791 1.00 0.00 H new ATOM 0 HA GLN A 32 4.711 1.472 1.863 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.072 2.838 -0.257 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.766 2.535 -0.588 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.382 0.107 -0.029 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.673 0.457 0.138 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.907 -1.387 -1.724 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.521 -0.815 -3.350 1.00 0.00 H new