USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 203 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 90:sc= -0.441 USER MOD Set 1.2: A 18 CYS SG : rot -40:sc= 0.746 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.42 K(o=-3.9,f=-7.4) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -2.8! F(o=-5.7,f=-3.9!) USER MOD Set 2.1: A 24 GLN : amide:sc= 0 X(o=-0.071,f=-0.00043) USER MOD Set 2.2: A 27 HIS : no HD1:sc= -0.0712 X(o=-0.071,f=-0.00043) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -161:sc= -0.0323 (180deg=-0.247) USER MOD Single : A 16 ASN : amide:sc= 1.04 K(o=1,f=-0.16) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.886 -10.092 1.216 1.00 0.00 N ATOM 103 CA LYS A 11 -6.762 -9.023 0.752 1.00 0.00 C ATOM 104 C LYS A 11 -6.302 -8.491 -0.601 1.00 0.00 C ATOM 105 O LYS A 11 -5.138 -8.614 -0.980 1.00 0.00 O ATOM 106 CB LYS A 11 -6.797 -7.884 1.774 1.00 0.00 C ATOM 107 CG LYS A 11 -7.642 -8.192 2.999 1.00 0.00 C ATOM 108 CD LYS A 11 -8.253 -6.931 3.586 1.00 0.00 C ATOM 109 CE LYS A 11 -9.508 -7.241 4.387 1.00 0.00 C ATOM 110 NZ LYS A 11 -10.698 -7.411 3.509 1.00 0.00 N ATOM 0 HA LYS A 11 -7.766 -9.433 0.639 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.779 -7.661 2.092 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.184 -6.986 1.292 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.435 -8.890 2.729 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.027 -8.684 3.752 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.524 -6.436 4.227 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.495 -6.235 2.783 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.353 -8.150 4.968 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.693 -6.436 5.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.533 -7.621 4.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.862 -6.535 2.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.532 -8.196 2.847 1.00 0.00 H new ATOM 124 N PRO A 12 -7.237 -7.885 -1.348 1.00 0.00 N ATOM 125 CA PRO A 12 -6.950 -7.320 -2.670 1.00 0.00 C ATOM 126 C PRO A 12 -6.067 -6.079 -2.592 1.00 0.00 C ATOM 127 O PRO A 12 -5.779 -5.445 -3.607 1.00 0.00 O ATOM 128 CB PRO A 12 -8.336 -6.957 -3.209 1.00 0.00 C ATOM 129 CG PRO A 12 -9.172 -6.747 -1.994 1.00 0.00 C ATOM 130 CD PRO A 12 -8.645 -7.703 -0.959 1.00 0.00 C ATOM 0 HA PRO A 12 -6.401 -8.019 -3.301 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.299 -6.058 -3.824 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.739 -7.754 -3.834 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.102 -5.717 -1.645 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.224 -6.941 -2.205 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.734 -7.295 0.048 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.190 -8.647 -0.969 1.00 0.00 H new ATOM 138 N TYR A 13 -5.641 -5.738 -1.381 1.00 0.00 N ATOM 139 CA TYR A 13 -4.792 -4.571 -1.170 1.00 0.00 C ATOM 140 C TYR A 13 -3.521 -4.951 -0.418 1.00 0.00 C ATOM 141 O TYR A 13 -3.561 -5.286 0.766 1.00 0.00 O ATOM 142 CB TYR A 13 -5.554 -3.494 -0.395 1.00 0.00 C ATOM 143 CG TYR A 13 -6.839 -3.062 -1.063 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.877 -2.775 -2.422 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.017 -2.940 -0.335 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.049 -2.380 -3.036 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.194 -2.547 -0.941 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.205 -2.268 -2.292 1.00 0.00 C ATOM 149 OH TYR A 13 -10.375 -1.874 -2.900 1.00 0.00 O ATOM 0 H TYR A 13 -5.869 -6.253 -0.531 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.510 -4.177 -2.146 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.781 -3.869 0.603 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.909 -2.624 -0.269 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.974 -2.862 -3.008 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.012 -3.156 0.723 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.060 -2.160 -4.093 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.101 -2.459 -0.361 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.095 -1.847 -2.236 1.00 0.00 H new ATOM 159 N LYS A 14 -2.391 -4.897 -1.115 1.00 0.00 N ATOM 160 CA LYS A 14 -1.105 -5.233 -0.515 1.00 0.00 C ATOM 161 C LYS A 14 -0.050 -4.189 -0.868 1.00 0.00 C ATOM 162 O LYS A 14 -0.106 -3.569 -1.931 1.00 0.00 O ATOM 163 CB LYS A 14 -0.645 -6.615 -0.985 1.00 0.00 C ATOM 164 CG LYS A 14 0.642 -7.084 -0.330 1.00 0.00 C ATOM 165 CD LYS A 14 0.368 -7.861 0.947 1.00 0.00 C ATOM 166 CE LYS A 14 1.503 -8.820 1.270 1.00 0.00 C ATOM 167 NZ LYS A 14 1.542 -9.972 0.327 1.00 0.00 N ATOM 0 H LYS A 14 -2.340 -4.624 -2.096 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.231 -5.246 0.568 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.432 -7.340 -0.779 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.506 -6.594 -2.066 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.198 -7.712 -1.027 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.271 -6.223 -0.105 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.231 -7.166 1.775 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.562 -8.419 0.842 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.452 -8.286 1.230 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.388 -9.189 2.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.093 -10.747 0.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.573 -10.299 0.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.987 -9.676 -0.565 1.00 0.00 H new ATOM 181 N CYS A 15 0.911 -3.999 0.029 1.00 0.00 N ATOM 182 CA CYS A 15 1.979 -3.030 -0.187 1.00 0.00 C ATOM 183 C CYS A 15 3.085 -3.625 -1.055 1.00 0.00 C ATOM 184 O CYS A 15 3.674 -4.649 -0.713 1.00 0.00 O ATOM 185 CB CYS A 15 2.559 -2.571 1.152 1.00 0.00 C ATOM 186 SG CYS A 15 3.912 -1.361 1.001 1.00 0.00 S ATOM 0 H CYS A 15 0.972 -4.504 0.913 1.00 0.00 H new ATOM 0 HA CYS A 15 1.556 -2.170 -0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.760 -2.134 1.751 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.924 -3.442 1.695 1.00 0.00 H new ATOM 0 HG CYS A 15 3.420 -0.158 1.002 1.00 0.00 H new ATOM 191 N ASN A 16 3.360 -2.974 -2.181 1.00 0.00 N ATOM 192 CA ASN A 16 4.394 -3.438 -3.099 1.00 0.00 C ATOM 193 C ASN A 16 5.762 -2.899 -2.693 1.00 0.00 C ATOM 194 O ASN A 16 6.608 -2.623 -3.544 1.00 0.00 O ATOM 195 CB ASN A 16 4.067 -3.005 -4.530 1.00 0.00 C ATOM 196 CG ASN A 16 4.602 -3.976 -5.564 1.00 0.00 C ATOM 197 OD1 ASN A 16 3.839 -4.698 -6.207 1.00 0.00 O ATOM 198 ND2 ASN A 16 5.919 -3.998 -5.730 1.00 0.00 N ATOM 0 H ASN A 16 2.881 -2.124 -2.479 1.00 0.00 H new ATOM 0 HA ASN A 16 4.423 -4.527 -3.054 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.986 -2.918 -4.642 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.487 -2.016 -4.712 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.337 -4.631 -6.412 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.513 -3.382 -5.175 1.00 0.00 H new ATOM 205 N GLU A 17 5.972 -2.754 -1.389 1.00 0.00 N ATOM 206 CA GLU A 17 7.238 -2.248 -0.871 1.00 0.00 C ATOM 207 C GLU A 17 7.782 -3.162 0.223 1.00 0.00 C ATOM 208 O GLU A 17 8.973 -3.477 0.251 1.00 0.00 O ATOM 209 CB GLU A 17 7.061 -0.830 -0.325 1.00 0.00 C ATOM 210 CG GLU A 17 6.446 0.135 -1.324 1.00 0.00 C ATOM 211 CD GLU A 17 7.222 0.201 -2.625 1.00 0.00 C ATOM 212 OE1 GLU A 17 8.438 -0.085 -2.605 1.00 0.00 O ATOM 213 OE2 GLU A 17 6.615 0.538 -3.663 1.00 0.00 O ATOM 0 H GLU A 17 5.283 -2.979 -0.672 1.00 0.00 H new ATOM 0 HA GLU A 17 7.955 -2.226 -1.692 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.432 -0.868 0.565 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.032 -0.446 -0.013 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.420 -0.168 -1.532 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.401 1.130 -0.882 1.00 0.00 H new ATOM 220 N CYS A 18 6.902 -3.585 1.124 1.00 0.00 N ATOM 221 CA CYS A 18 7.292 -4.462 2.222 1.00 0.00 C ATOM 222 C CYS A 18 6.469 -5.747 2.211 1.00 0.00 C ATOM 223 O CYS A 18 7.012 -6.846 2.310 1.00 0.00 O ATOM 224 CB CYS A 18 7.119 -3.744 3.562 1.00 0.00 C ATOM 225 SG CYS A 18 5.472 -3.004 3.802 1.00 0.00 S ATOM 0 H CYS A 18 5.913 -3.335 1.116 1.00 0.00 H new ATOM 0 HA CYS A 18 8.342 -4.723 2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.308 -4.452 4.369 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.873 -2.961 3.642 1.00 0.00 H new ATOM 0 HG CYS A 18 5.074 -2.460 2.690 1.00 0.00 H new ATOM 230 N GLY A 19 5.153 -5.599 2.088 1.00 0.00 N ATOM 231 CA GLY A 19 4.275 -6.755 2.066 1.00 0.00 C ATOM 232 C GLY A 19 3.274 -6.744 3.204 1.00 0.00 C ATOM 233 O GLY A 19 3.402 -7.507 4.162 1.00 0.00 O ATOM 0 H GLY A 19 4.679 -4.700 2.003 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.741 -6.784 1.116 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.874 -7.664 2.122 1.00 0.00 H new ATOM 237 N LYS A 20 2.273 -5.876 3.100 1.00 0.00 N ATOM 238 CA LYS A 20 1.244 -5.768 4.128 1.00 0.00 C ATOM 239 C LYS A 20 -0.115 -5.461 3.508 1.00 0.00 C ATOM 240 O LYS A 20 -0.203 -4.776 2.489 1.00 0.00 O ATOM 241 CB LYS A 20 1.615 -4.678 5.137 1.00 0.00 C ATOM 242 CG LYS A 20 2.493 -5.173 6.272 1.00 0.00 C ATOM 243 CD LYS A 20 3.300 -4.042 6.887 1.00 0.00 C ATOM 244 CE LYS A 20 4.366 -4.569 7.835 1.00 0.00 C ATOM 245 NZ LYS A 20 5.182 -3.468 8.419 1.00 0.00 N ATOM 0 H LYS A 20 2.152 -5.237 2.314 1.00 0.00 H new ATOM 0 HA LYS A 20 1.179 -6.726 4.644 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.131 -3.872 4.615 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.701 -4.254 5.554 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.872 -5.636 7.038 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.169 -5.943 5.901 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.771 -3.458 6.096 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.633 -3.369 7.426 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.891 -5.134 8.637 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.018 -5.260 7.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.897 -3.868 9.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.655 -2.944 7.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.564 -2.822 8.951 1.00 0.00 H new ATOM 259 N VAL A 21 -1.173 -5.971 4.130 1.00 0.00 N ATOM 260 CA VAL A 21 -2.528 -5.748 3.640 1.00 0.00 C ATOM 261 C VAL A 21 -3.307 -4.831 4.576 1.00 0.00 C ATOM 262 O VAL A 21 -2.993 -4.724 5.761 1.00 0.00 O ATOM 263 CB VAL A 21 -3.294 -7.076 3.486 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.616 -7.967 2.457 1.00 0.00 C ATOM 265 CG2 VAL A 21 -3.405 -7.785 4.827 1.00 0.00 C ATOM 0 H VAL A 21 -1.118 -6.541 4.974 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.437 -5.273 2.663 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.301 -6.856 3.133 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.171 -8.900 2.362 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.594 -7.458 1.493 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.597 -8.182 2.777 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.949 -8.721 4.700 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.407 -7.995 5.211 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.939 -7.148 5.532 1.00 0.00 H new ATOM 275 N PHE A 22 -4.326 -4.170 4.035 1.00 0.00 N ATOM 276 CA PHE A 22 -5.151 -3.260 4.821 1.00 0.00 C ATOM 277 C PHE A 22 -6.622 -3.390 4.437 1.00 0.00 C ATOM 278 O PHE A 22 -6.956 -3.576 3.266 1.00 0.00 O ATOM 279 CB PHE A 22 -4.685 -1.816 4.623 1.00 0.00 C ATOM 280 CG PHE A 22 -3.221 -1.616 4.890 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.273 -2.020 3.964 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.793 -1.024 6.068 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.925 -1.837 4.208 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.446 -0.839 6.317 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.511 -1.245 5.386 1.00 0.00 C ATOM 0 H PHE A 22 -4.600 -4.248 3.056 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.044 -3.528 5.872 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.905 -1.509 3.601 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.259 -1.164 5.282 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.591 -2.483 3.041 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.520 -0.704 6.799 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.196 -2.156 3.478 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.125 -0.377 7.239 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.542 -1.100 5.578 1.00 0.00 H new ATOM 295 N THR A 23 -7.498 -3.291 5.432 1.00 0.00 N ATOM 296 CA THR A 23 -8.933 -3.398 5.200 1.00 0.00 C ATOM 297 C THR A 23 -9.458 -2.190 4.434 1.00 0.00 C ATOM 298 O THR A 23 -10.452 -2.285 3.714 1.00 0.00 O ATOM 299 CB THR A 23 -9.708 -3.529 6.524 1.00 0.00 C ATOM 300 OG1 THR A 23 -11.117 -3.515 6.271 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.348 -2.398 7.476 1.00 0.00 C ATOM 0 H THR A 23 -7.239 -3.137 6.406 1.00 0.00 H new ATOM 0 HA THR A 23 -9.090 -4.298 4.605 1.00 0.00 H new ATOM 0 HB THR A 23 -9.432 -4.476 6.988 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.602 -3.600 7.118 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.908 -2.512 8.404 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.280 -2.429 7.690 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.598 -1.442 7.016 1.00 0.00 H new ATOM 309 N GLN A 24 -8.784 -1.055 4.593 1.00 0.00 N ATOM 310 CA GLN A 24 -9.185 0.172 3.915 1.00 0.00 C ATOM 311 C GLN A 24 -8.127 0.606 2.906 1.00 0.00 C ATOM 312 O GLN A 24 -6.962 0.792 3.254 1.00 0.00 O ATOM 313 CB GLN A 24 -9.423 1.288 4.934 1.00 0.00 C ATOM 314 CG GLN A 24 -9.960 2.570 4.318 1.00 0.00 C ATOM 315 CD GLN A 24 -10.769 3.394 5.300 1.00 0.00 C ATOM 316 OE1 GLN A 24 -10.275 4.369 5.865 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.022 3.006 5.507 1.00 0.00 N ATOM 0 H GLN A 24 -7.959 -0.960 5.185 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.113 -0.025 3.379 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.126 0.935 5.689 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -8.486 1.506 5.447 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.127 3.168 3.948 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.582 2.323 3.458 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.391 2.191 5.017 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.615 3.523 6.156 1.00 0.00 H new ATOM 326 N ASN A 25 -8.542 0.765 1.653 1.00 0.00 N ATOM 327 CA ASN A 25 -7.630 1.177 0.592 1.00 0.00 C ATOM 328 C ASN A 25 -6.842 2.418 1.002 1.00 0.00 C ATOM 329 O ASN A 25 -5.619 2.459 0.877 1.00 0.00 O ATOM 330 CB ASN A 25 -8.405 1.454 -0.697 1.00 0.00 C ATOM 331 CG ASN A 25 -7.515 1.982 -1.806 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.605 3.149 -2.187 1.00 0.00 O ATOM 333 ND2 ASN A 25 -6.649 1.121 -2.329 1.00 0.00 N ATOM 0 H ASN A 25 -9.504 0.615 1.348 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.926 0.363 0.417 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.890 0.536 -1.030 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.195 2.177 -0.494 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.024 1.418 -3.078 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.609 0.163 -1.982 1.00 0.00 H new ATOM 340 N SER A 26 -7.554 3.427 1.494 1.00 0.00 N ATOM 341 CA SER A 26 -6.923 4.671 1.921 1.00 0.00 C ATOM 342 C SER A 26 -5.742 4.391 2.845 1.00 0.00 C ATOM 343 O SER A 26 -4.641 4.902 2.637 1.00 0.00 O ATOM 344 CB SER A 26 -7.940 5.566 2.630 1.00 0.00 C ATOM 345 OG SER A 26 -8.651 6.365 1.701 1.00 0.00 O ATOM 0 H SER A 26 -8.568 3.408 1.607 1.00 0.00 H new ATOM 0 HA SER A 26 -6.554 5.186 1.034 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.640 4.950 3.195 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.427 6.206 3.348 1.00 0.00 H new ATOM 0 HG SER A 26 -9.296 6.927 2.179 1.00 0.00 H new ATOM 351 N HIS A 27 -5.979 3.576 3.868 1.00 0.00 N ATOM 352 CA HIS A 27 -4.935 3.228 4.826 1.00 0.00 C ATOM 353 C HIS A 27 -3.669 2.773 4.107 1.00 0.00 C ATOM 354 O HIS A 27 -2.576 3.276 4.375 1.00 0.00 O ATOM 355 CB HIS A 27 -5.425 2.127 5.767 1.00 0.00 C ATOM 356 CG HIS A 27 -6.145 2.646 6.974 1.00 0.00 C ATOM 357 ND1 HIS A 27 -5.723 2.404 8.264 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.263 3.401 7.081 1.00 0.00 C ATOM 359 CE1 HIS A 27 -6.552 2.985 9.112 1.00 0.00 C ATOM 360 NE2 HIS A 27 -7.495 3.598 8.420 1.00 0.00 N ATOM 0 H HIS A 27 -6.884 3.144 4.055 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.700 4.117 5.411 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.089 1.460 5.217 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.572 1.532 6.091 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.861 3.778 6.265 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.472 2.963 10.189 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.269 4.131 8.816 1.00 0.00 H new ATOM 368 N LEU A 28 -3.822 1.819 3.196 1.00 0.00 N ATOM 369 CA LEU A 28 -2.690 1.296 2.439 1.00 0.00 C ATOM 370 C LEU A 28 -2.042 2.393 1.600 1.00 0.00 C ATOM 371 O LEU A 28 -0.885 2.752 1.815 1.00 0.00 O ATOM 372 CB LEU A 28 -3.142 0.147 1.536 1.00 0.00 C ATOM 373 CG LEU A 28 -2.209 -0.202 0.376 1.00 0.00 C ATOM 374 CD1 LEU A 28 -0.863 -0.680 0.899 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.842 -1.259 -0.518 1.00 0.00 C ATOM 0 H LEU A 28 -4.718 1.392 2.963 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.951 0.923 3.149 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.272 -0.743 2.152 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.121 0.397 1.126 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.046 0.697 -0.218 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.212 -0.924 0.059 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.404 0.108 1.497 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.007 -1.567 1.516 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.164 -1.495 -1.338 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.035 -2.160 0.064 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.781 -0.880 -0.921 1.00 0.00 H new ATOM 387 N VAL A 29 -2.797 2.922 0.643 1.00 0.00 N ATOM 388 CA VAL A 29 -2.298 3.981 -0.227 1.00 0.00 C ATOM 389 C VAL A 29 -1.433 4.968 0.549 1.00 0.00 C ATOM 390 O VAL A 29 -0.430 5.464 0.037 1.00 0.00 O ATOM 391 CB VAL A 29 -3.454 4.746 -0.899 1.00 0.00 C ATOM 392 CG1 VAL A 29 -2.915 5.882 -1.756 1.00 0.00 C ATOM 393 CG2 VAL A 29 -4.307 3.800 -1.730 1.00 0.00 C ATOM 0 H VAL A 29 -3.757 2.635 0.450 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.694 3.500 -0.997 1.00 0.00 H new ATOM 0 HB VAL A 29 -4.083 5.176 -0.120 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.746 6.411 -2.223 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.350 6.573 -1.131 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.263 5.476 -2.529 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.119 4.357 -2.197 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.692 3.339 -2.503 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.723 3.025 -1.086 1.00 0.00 H new ATOM 403 N ARG A 30 -1.829 5.247 1.786 1.00 0.00 N ATOM 404 CA ARG A 30 -1.090 6.175 2.633 1.00 0.00 C ATOM 405 C ARG A 30 0.103 5.483 3.287 1.00 0.00 C ATOM 406 O ARG A 30 1.179 6.068 3.416 1.00 0.00 O ATOM 407 CB ARG A 30 -2.007 6.758 3.710 1.00 0.00 C ATOM 408 CG ARG A 30 -1.440 7.994 4.390 1.00 0.00 C ATOM 409 CD ARG A 30 -0.535 7.623 5.554 1.00 0.00 C ATOM 410 NE ARG A 30 0.066 8.800 6.176 1.00 0.00 N ATOM 411 CZ ARG A 30 1.202 8.768 6.863 1.00 0.00 C ATOM 412 NH1 ARG A 30 1.857 7.626 7.016 1.00 0.00 N ATOM 413 NH2 ARG A 30 1.686 9.882 7.399 1.00 0.00 N ATOM 0 H ARG A 30 -2.657 4.844 2.224 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.719 6.984 2.004 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.967 7.010 3.260 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.199 5.995 4.464 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.879 8.584 3.665 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.257 8.621 4.748 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.110 7.073 6.299 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.253 6.956 5.203 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.413 9.695 6.077 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.489 6.768 6.605 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.729 7.605 7.544 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.185 10.763 7.283 1.00 0.00 H new ATOM 0 HH22 ARG A 30 2.559 9.857 7.927 1.00 0.00 H new ATOM 427 N HIS A 31 -0.096 4.235 3.698 1.00 0.00 N ATOM 428 CA HIS A 31 0.964 3.463 4.338 1.00 0.00 C ATOM 429 C HIS A 31 2.249 3.519 3.517 1.00 0.00 C ATOM 430 O HIS A 31 3.277 4.005 3.990 1.00 0.00 O ATOM 431 CB HIS A 31 0.525 2.009 4.521 1.00 0.00 C ATOM 432 CG HIS A 31 1.665 1.039 4.546 1.00 0.00 C ATOM 433 ND1 HIS A 31 2.289 0.642 5.710 1.00 0.00 N ATOM 434 CD2 HIS A 31 2.293 0.383 3.542 1.00 0.00 C ATOM 435 CE1 HIS A 31 3.253 -0.215 5.421 1.00 0.00 C ATOM 436 NE2 HIS A 31 3.275 -0.389 4.112 1.00 0.00 N ATOM 0 H HIS A 31 -0.980 3.737 3.600 1.00 0.00 H new ATOM 0 HA HIS A 31 1.160 3.902 5.316 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.036 1.922 5.451 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.154 1.738 3.712 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.064 0.454 2.489 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.910 -0.691 6.133 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.918 -0.998 3.606 1.00 0.00 H new ATOM 444 N ARG A 32 2.183 3.020 2.288 1.00 0.00 N ATOM 445 CA ARG A 32 3.342 3.012 1.403 1.00 0.00 C ATOM 446 C ARG A 32 4.146 4.300 1.549 1.00 0.00 C ATOM 447 O ARG A 32 5.372 4.294 1.447 1.00 0.00 O ATOM 448 CB ARG A 32 2.899 2.836 -0.051 1.00 0.00 C ATOM 449 CG ARG A 32 1.679 3.665 -0.420 1.00 0.00 C ATOM 450 CD ARG A 32 1.110 3.248 -1.767 1.00 0.00 C ATOM 451 NE ARG A 32 1.913 3.747 -2.879 1.00 0.00 N ATOM 452 CZ ARG A 32 1.740 4.941 -3.434 1.00 0.00 C ATOM 453 NH1 ARG A 32 0.796 5.755 -2.981 1.00 0.00 N ATOM 454 NH2 ARG A 32 2.512 5.324 -4.443 1.00 0.00 N ATOM 0 H ARG A 32 1.339 2.616 1.882 1.00 0.00 H new ATOM 0 HA ARG A 32 3.978 2.173 1.686 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.725 3.107 -0.709 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.681 1.783 -0.231 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.915 3.553 0.349 1.00 0.00 H new ATOM 0 HG3 ARG A 32 1.950 4.720 -0.449 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.058 2.160 -1.817 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.090 3.621 -1.861 1.00 0.00 H new ATOM 0 HE ARG A 32 2.648 3.145 -3.251 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.201 5.464 -2.205 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.665 6.672 -3.409 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.240 4.701 -4.793 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.378 6.241 -4.868 1.00 0.00 H new ATOM 468 N GLY A 33 3.446 5.405 1.788 1.00 0.00 N ATOM 469 CA GLY A 33 4.111 6.686 1.943 1.00 0.00 C ATOM 470 C GLY A 33 5.324 6.603 2.848 1.00 0.00 C ATOM 471 O GLY A 33 6.371 7.178 2.548 1.00 0.00 O ATOM 0 H GLY A 33 2.430 5.436 1.877 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.417 7.054 0.964 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.406 7.411 2.350 1.00 0.00 H new ATOM 475 N ILE A 34 5.184 5.888 3.959 1.00 0.00 N ATOM 476 CA ILE A 34 6.277 5.733 4.911 1.00 0.00 C ATOM 477 C ILE A 34 7.583 5.401 4.198 1.00 0.00 C ATOM 478 O ILE A 34 8.664 5.777 4.653 1.00 0.00 O ATOM 479 CB ILE A 34 5.974 4.630 5.942 1.00 0.00 C ATOM 480 CG1 ILE A 34 6.039 3.252 5.281 1.00 0.00 C ATOM 481 CG2 ILE A 34 4.608 4.857 6.574 1.00 0.00 C ATOM 482 CD1 ILE A 34 6.013 2.106 6.269 1.00 0.00 C ATOM 0 H ILE A 34 4.324 5.407 4.222 1.00 0.00 H new ATOM 0 HA ILE A 34 6.380 6.686 5.430 1.00 0.00 H new ATOM 0 HB ILE A 34 6.728 4.671 6.728 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.199 3.148 4.594 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.949 3.187 4.685 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.408 4.069 7.301 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.595 5.825 7.075 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.841 4.839 5.799 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.062 1.160 5.730 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.867 2.186 6.941 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.091 2.146 6.849 1.00 0.00 H new ATOM 494 N HIS A 35 7.476 4.697 3.076 1.00 0.00 N ATOM 495 CA HIS A 35 8.650 4.316 2.297 1.00 0.00 C ATOM 496 C HIS A 35 9.232 5.523 1.568 1.00 0.00 C ATOM 497 O HIS A 35 10.408 5.851 1.729 1.00 0.00 O ATOM 498 CB HIS A 35 8.288 3.223 1.291 1.00 0.00 C ATOM 499 CG HIS A 35 7.733 1.985 1.925 1.00 0.00 C ATOM 500 ND1 HIS A 35 6.532 1.748 2.503 1.00 0.00 N flip ATOM 501 CD2 HIS A 35 8.440 0.805 2.017 1.00 0.00 C flip ATOM 502 CE1 HIS A 35 6.535 0.442 2.928 1.00 0.00 C flip ATOM 503 NE2 HIS A 35 7.698 -0.105 2.622 1.00 0.00 N flip ATOM 0 H HIS A 35 6.589 4.379 2.685 1.00 0.00 H new ATOM 0 HA HIS A 35 9.403 3.931 2.984 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.558 3.618 0.585 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.177 2.960 0.717 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.767 2.415 2.604 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.444 0.649 1.651 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.719 -0.057 3.431 1.00 0.00 H new