USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 204 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 100:sc= -0.134 USER MOD Set 1.2: A 18 CYS SG : rot -48:sc= 0.415 USER MOD Set 1.3: A 22 TYR OH : rot 180:sc=-0.00519 USER MOD Set 1.4: A 31 HIS : no HD1:sc= 1.1 K(o=-0.47,f=-8.2!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.84 K(o=-0.47,f=-3.1!) USER MOD Set 2.1: A 17 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0707) USER MOD Set 2.2: A 32 GLN :FLIP amide:sc= -0.721 F(o=-2.3!,f=-0.72) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.555 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.0096 X(o=-0.0096,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.189 USER MOD Single : A 25 LYS NZ :NH3+ 168:sc= 0.419 (180deg=0.356) USER MOD Single : A 27 ASN : amide:sc= -0.0533 K(o=-0.053,f=-1.3) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 159:sc= -0.0578 (180deg=-0.342) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -7.154 -7.803 -1.722 1.00 0.00 N ATOM 103 CA LYS A 11 -7.326 -6.464 -1.171 1.00 0.00 C ATOM 104 C LYS A 11 -7.193 -5.406 -2.261 1.00 0.00 C ATOM 105 O LYS A 11 -6.282 -5.444 -3.089 1.00 0.00 O ATOM 106 CB LYS A 11 -6.296 -6.208 -0.069 1.00 0.00 C ATOM 107 CG LYS A 11 -4.881 -6.604 -0.454 1.00 0.00 C ATOM 108 CD LYS A 11 -4.608 -8.067 -0.143 1.00 0.00 C ATOM 109 CE LYS A 11 -4.208 -8.262 1.311 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.148 -9.703 1.681 1.00 0.00 N ATOM 0 HA LYS A 11 -8.328 -6.399 -0.746 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.310 -5.149 0.191 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.588 -6.759 0.825 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.728 -6.422 -1.518 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.168 -5.978 0.082 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.498 -8.658 -0.359 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.814 -8.436 -0.793 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.235 -7.802 1.485 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.923 -7.751 1.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.872 -9.794 2.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.082 -10.137 1.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.448 -10.186 1.083 1.00 0.00 H new ATOM 124 N PRO A 12 -8.122 -4.438 -2.264 1.00 0.00 N ATOM 125 CA PRO A 12 -8.129 -3.350 -3.246 1.00 0.00 C ATOM 126 C PRO A 12 -6.973 -2.377 -3.041 1.00 0.00 C ATOM 127 O PRO A 12 -6.592 -1.648 -3.958 1.00 0.00 O ATOM 128 CB PRO A 12 -9.467 -2.652 -2.994 1.00 0.00 C ATOM 129 CG PRO A 12 -9.792 -2.959 -1.572 1.00 0.00 C ATOM 130 CD PRO A 12 -9.236 -4.331 -1.307 1.00 0.00 C ATOM 0 HA PRO A 12 -8.012 -3.720 -4.265 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.390 -1.577 -3.160 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.240 -3.024 -3.666 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.348 -2.222 -0.902 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.869 -2.935 -1.404 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.893 -4.434 -0.278 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.984 -5.107 -1.472 1.00 0.00 H new ATOM 138 N TYR A 13 -6.420 -2.369 -1.833 1.00 0.00 N ATOM 139 CA TYR A 13 -5.308 -1.483 -1.508 1.00 0.00 C ATOM 140 C TYR A 13 -4.017 -2.274 -1.324 1.00 0.00 C ATOM 141 O TYR A 13 -3.924 -3.143 -0.456 1.00 0.00 O ATOM 142 CB TYR A 13 -5.618 -0.689 -0.238 1.00 0.00 C ATOM 143 CG TYR A 13 -6.919 0.078 -0.305 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.959 1.378 -0.793 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.110 -0.500 0.118 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.146 2.082 -0.855 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.302 0.196 0.058 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.315 1.486 -0.429 1.00 0.00 C ATOM 149 OH TYR A 13 -10.500 2.184 -0.491 1.00 0.00 O ATOM 0 H TYR A 13 -6.723 -2.966 -1.063 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.173 -0.790 -2.339 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.653 -1.374 0.609 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.803 0.010 -0.049 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.046 1.847 -1.130 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.104 -1.510 0.500 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.159 3.093 -1.235 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.219 -0.268 0.391 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.229 1.622 -0.154 1.00 0.00 H new ATOM 159 N LYS A 14 -3.020 -1.967 -2.147 1.00 0.00 N ATOM 160 CA LYS A 14 -1.732 -2.646 -2.077 1.00 0.00 C ATOM 161 C LYS A 14 -0.585 -1.641 -2.113 1.00 0.00 C ATOM 162 O LYS A 14 -0.169 -1.197 -3.184 1.00 0.00 O ATOM 163 CB LYS A 14 -1.591 -3.638 -3.233 1.00 0.00 C ATOM 164 CG LYS A 14 -2.515 -4.838 -3.121 1.00 0.00 C ATOM 165 CD LYS A 14 -2.843 -5.419 -4.486 1.00 0.00 C ATOM 166 CE LYS A 14 -3.925 -4.614 -5.190 1.00 0.00 C ATOM 167 NZ LYS A 14 -3.876 -4.792 -6.667 1.00 0.00 N ATOM 0 H LYS A 14 -3.080 -1.251 -2.871 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.687 -3.189 -1.133 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.793 -3.121 -4.171 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.559 -3.987 -3.277 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.046 -5.603 -2.502 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.437 -4.543 -2.619 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.943 -5.436 -5.101 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.172 -6.452 -4.373 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.904 -4.919 -4.820 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.808 -3.558 -4.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.629 -4.227 -7.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.951 -4.477 -7.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.013 -5.796 -6.900 1.00 0.00 H new ATOM 181 N CYS A 15 -0.076 -1.287 -0.937 1.00 0.00 N ATOM 182 CA CYS A 15 1.023 -0.336 -0.834 1.00 0.00 C ATOM 183 C CYS A 15 2.139 -0.686 -1.815 1.00 0.00 C ATOM 184 O CYS A 15 2.622 -1.817 -1.842 1.00 0.00 O ATOM 185 CB CYS A 15 1.573 -0.313 0.594 1.00 0.00 C ATOM 186 SG CYS A 15 2.474 1.212 1.019 1.00 0.00 S ATOM 0 H CYS A 15 -0.408 -1.645 -0.042 1.00 0.00 H new ATOM 0 HA CYS A 15 0.640 0.653 -1.085 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.746 -0.440 1.293 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.239 -1.165 0.729 1.00 0.00 H new ATOM 0 HG CYS A 15 1.697 1.999 1.702 1.00 0.00 H new ATOM 191 N GLU A 16 2.543 0.294 -2.617 1.00 0.00 N ATOM 192 CA GLU A 16 3.601 0.089 -3.599 1.00 0.00 C ATOM 193 C GLU A 16 4.971 0.374 -2.990 1.00 0.00 C ATOM 194 O GLU A 16 5.985 -0.167 -3.433 1.00 0.00 O ATOM 195 CB GLU A 16 3.376 0.986 -4.819 1.00 0.00 C ATOM 196 CG GLU A 16 2.348 0.440 -5.795 1.00 0.00 C ATOM 197 CD GLU A 16 2.891 -0.697 -6.638 1.00 0.00 C ATOM 198 OE1 GLU A 16 3.757 -1.445 -6.140 1.00 0.00 O ATOM 199 OE2 GLU A 16 2.448 -0.839 -7.797 1.00 0.00 O ATOM 0 H GLU A 16 2.154 1.237 -2.606 1.00 0.00 H new ATOM 0 HA GLU A 16 3.572 -0.954 -3.914 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.056 1.971 -4.481 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.324 1.120 -5.340 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.476 0.093 -5.242 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.011 1.244 -6.449 1.00 0.00 H new ATOM 206 N LYS A 17 4.993 1.226 -1.972 1.00 0.00 N ATOM 207 CA LYS A 17 6.237 1.584 -1.300 1.00 0.00 C ATOM 208 C LYS A 17 6.947 0.341 -0.772 1.00 0.00 C ATOM 209 O LYS A 17 8.150 0.170 -0.971 1.00 0.00 O ATOM 210 CB LYS A 17 5.959 2.552 -0.148 1.00 0.00 C ATOM 211 CG LYS A 17 5.667 3.972 -0.604 1.00 0.00 C ATOM 212 CD LYS A 17 5.024 4.792 0.502 1.00 0.00 C ATOM 213 CE LYS A 17 4.729 6.212 0.043 1.00 0.00 C ATOM 214 NZ LYS A 17 3.651 6.250 -0.983 1.00 0.00 N ATOM 0 H LYS A 17 4.163 1.682 -1.593 1.00 0.00 H new ATOM 0 HA LYS A 17 6.886 2.071 -2.028 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.111 2.183 0.429 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.819 2.564 0.521 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.593 4.451 -0.922 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.007 3.948 -1.471 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.099 4.312 0.821 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.685 4.818 1.368 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.436 6.817 0.901 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.636 6.657 -0.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.362 7.236 -1.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.003 5.841 -1.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.834 5.700 -0.649 1.00 0.00 H new ATOM 228 N CYS A 18 6.195 -0.524 -0.101 1.00 0.00 N ATOM 229 CA CYS A 18 6.751 -1.752 0.454 1.00 0.00 C ATOM 230 C CYS A 18 6.157 -2.978 -0.233 1.00 0.00 C ATOM 231 O CYS A 18 6.883 -3.858 -0.693 1.00 0.00 O ATOM 232 CB CYS A 18 6.489 -1.820 1.960 1.00 0.00 C ATOM 233 SG CYS A 18 4.752 -1.530 2.426 1.00 0.00 S ATOM 0 H CYS A 18 5.198 -0.397 0.072 1.00 0.00 H new ATOM 0 HA CYS A 18 7.827 -1.746 0.279 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.794 -2.800 2.327 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.116 -1.083 2.461 1.00 0.00 H new ATOM 0 HG CYS A 18 4.311 -0.468 1.819 1.00 0.00 H new ATOM 238 N GLY A 19 4.830 -3.028 -0.299 1.00 0.00 N ATOM 239 CA GLY A 19 4.160 -4.149 -0.931 1.00 0.00 C ATOM 240 C GLY A 19 3.204 -4.858 0.008 1.00 0.00 C ATOM 241 O GLY A 19 3.127 -6.086 0.018 1.00 0.00 O ATOM 0 H GLY A 19 4.207 -2.312 0.074 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.611 -3.795 -1.804 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.906 -4.859 -1.289 1.00 0.00 H new ATOM 245 N LYS A 20 2.473 -4.082 0.801 1.00 0.00 N ATOM 246 CA LYS A 20 1.517 -4.642 1.749 1.00 0.00 C ATOM 247 C LYS A 20 0.095 -4.555 1.204 1.00 0.00 C ATOM 248 O LYS A 20 -0.123 -4.097 0.083 1.00 0.00 O ATOM 249 CB LYS A 20 1.606 -3.907 3.089 1.00 0.00 C ATOM 250 CG LYS A 20 2.769 -4.360 3.954 1.00 0.00 C ATOM 251 CD LYS A 20 2.551 -5.765 4.491 1.00 0.00 C ATOM 252 CE LYS A 20 3.694 -6.199 5.395 1.00 0.00 C ATOM 253 NZ LYS A 20 3.557 -5.642 6.769 1.00 0.00 N ATOM 0 H LYS A 20 2.524 -3.063 0.806 1.00 0.00 H new ATOM 0 HA LYS A 20 1.766 -5.692 1.900 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.698 -2.837 2.902 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.676 -4.056 3.638 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.690 -4.331 3.371 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.896 -3.667 4.786 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.613 -5.803 5.045 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.458 -6.463 3.659 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.724 -7.287 5.446 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.641 -5.874 4.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.355 -5.961 7.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.554 -4.603 6.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.665 -5.972 7.190 1.00 0.00 H new ATOM 267 N GLY A 21 -0.870 -4.996 2.005 1.00 0.00 N ATOM 268 CA GLY A 21 -2.259 -4.958 1.585 1.00 0.00 C ATOM 269 C GLY A 21 -3.189 -4.517 2.698 1.00 0.00 C ATOM 270 O GLY A 21 -3.046 -4.948 3.843 1.00 0.00 O ATOM 0 H GLY A 21 -0.715 -5.379 2.938 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.361 -4.278 0.739 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.557 -5.947 1.237 1.00 0.00 H new ATOM 274 N TYR A 22 -4.143 -3.656 2.363 1.00 0.00 N ATOM 275 CA TYR A 22 -5.098 -3.154 3.343 1.00 0.00 C ATOM 276 C TYR A 22 -6.524 -3.233 2.806 1.00 0.00 C ATOM 277 O TYR A 22 -6.738 -3.380 1.604 1.00 0.00 O ATOM 278 CB TYR A 22 -4.762 -1.709 3.719 1.00 0.00 C ATOM 279 CG TYR A 22 -3.423 -1.558 4.406 1.00 0.00 C ATOM 280 CD1 TYR A 22 -2.237 -1.676 3.692 1.00 0.00 C ATOM 281 CD2 TYR A 22 -3.345 -1.295 5.768 1.00 0.00 C ATOM 282 CE1 TYR A 22 -1.012 -1.539 4.315 1.00 0.00 C ATOM 283 CE2 TYR A 22 -2.124 -1.155 6.399 1.00 0.00 C ATOM 284 CZ TYR A 22 -0.961 -1.279 5.668 1.00 0.00 C ATOM 285 OH TYR A 22 0.258 -1.140 6.292 1.00 0.00 O ATOM 0 H TYR A 22 -4.276 -3.291 1.420 1.00 0.00 H new ATOM 0 HA TYR A 22 -5.030 -3.780 4.233 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.769 -1.097 2.817 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.543 -1.322 4.374 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.274 -1.878 2.632 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.254 -1.198 6.343 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.099 -1.635 3.746 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.080 -0.950 7.458 1.00 0.00 H new ATOM 0 HH TYR A 22 0.119 -0.958 7.245 1.00 0.00 H new ATOM 295 N ASN A 23 -7.495 -3.133 3.707 1.00 0.00 N ATOM 296 CA ASN A 23 -8.901 -3.193 3.325 1.00 0.00 C ATOM 297 C ASN A 23 -9.463 -1.793 3.095 1.00 0.00 C ATOM 298 O ASN A 23 -10.245 -1.571 2.171 1.00 0.00 O ATOM 299 CB ASN A 23 -9.715 -3.909 4.405 1.00 0.00 C ATOM 300 CG ASN A 23 -11.187 -4.001 4.054 1.00 0.00 C ATOM 301 OD1 ASN A 23 -11.605 -4.884 3.305 1.00 0.00 O ATOM 302 ND2 ASN A 23 -11.982 -3.085 4.596 1.00 0.00 N ATOM 0 H ASN A 23 -7.334 -3.010 4.707 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.974 -3.753 2.393 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.316 -4.913 4.551 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.602 -3.380 5.351 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.982 -3.096 4.397 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.592 -2.371 5.211 1.00 0.00 H new ATOM 309 N SER A 24 -9.057 -0.852 3.942 1.00 0.00 N ATOM 310 CA SER A 24 -9.522 0.526 3.833 1.00 0.00 C ATOM 311 C SER A 24 -8.470 1.402 3.159 1.00 0.00 C ATOM 312 O SER A 24 -7.322 0.993 2.986 1.00 0.00 O ATOM 313 CB SER A 24 -9.856 1.084 5.218 1.00 0.00 C ATOM 314 OG SER A 24 -8.698 1.160 6.031 1.00 0.00 O ATOM 0 H SER A 24 -8.408 -1.019 4.711 1.00 0.00 H new ATOM 0 HA SER A 24 -10.423 0.533 3.219 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.299 2.075 5.117 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.601 0.450 5.699 1.00 0.00 H new ATOM 0 HG SER A 24 -8.938 1.521 6.910 1.00 0.00 H new ATOM 320 N LYS A 25 -8.871 2.612 2.782 1.00 0.00 N ATOM 321 CA LYS A 25 -7.965 3.549 2.128 1.00 0.00 C ATOM 322 C LYS A 25 -7.241 4.413 3.155 1.00 0.00 C ATOM 323 O LYS A 25 -6.067 4.743 2.987 1.00 0.00 O ATOM 324 CB LYS A 25 -8.737 4.439 1.151 1.00 0.00 C ATOM 325 CG LYS A 25 -9.750 5.347 1.826 1.00 0.00 C ATOM 326 CD LYS A 25 -9.135 6.684 2.205 1.00 0.00 C ATOM 327 CE LYS A 25 -9.281 7.702 1.084 1.00 0.00 C ATOM 328 NZ LYS A 25 -8.513 8.947 1.363 1.00 0.00 N ATOM 0 H LYS A 25 -9.818 2.966 2.918 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.223 2.972 1.576 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.029 5.051 0.592 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.253 3.808 0.427 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.595 5.511 1.158 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.140 4.858 2.719 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.614 7.064 3.107 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.079 6.547 2.438 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.935 7.264 0.148 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.335 7.947 0.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.468 9.528 0.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.985 9.484 2.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.549 8.700 1.664 1.00 0.00 H new ATOM 342 N PHE A 26 -7.948 4.774 4.221 1.00 0.00 N ATOM 343 CA PHE A 26 -7.372 5.599 5.277 1.00 0.00 C ATOM 344 C PHE A 26 -6.139 4.930 5.878 1.00 0.00 C ATOM 345 O PHE A 26 -5.056 5.513 5.907 1.00 0.00 O ATOM 346 CB PHE A 26 -8.409 5.861 6.371 1.00 0.00 C ATOM 347 CG PHE A 26 -8.072 7.034 7.247 1.00 0.00 C ATOM 348 CD1 PHE A 26 -7.100 6.925 8.229 1.00 0.00 C ATOM 349 CD2 PHE A 26 -8.727 8.245 7.089 1.00 0.00 C ATOM 350 CE1 PHE A 26 -6.788 8.002 9.037 1.00 0.00 C ATOM 351 CE2 PHE A 26 -8.418 9.325 7.893 1.00 0.00 C ATOM 352 CZ PHE A 26 -7.448 9.204 8.870 1.00 0.00 C ATOM 0 H PHE A 26 -8.920 4.508 4.376 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.070 6.550 4.838 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -9.380 6.032 5.907 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -8.504 4.970 6.991 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -6.581 5.988 8.364 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -9.488 8.346 6.329 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -6.029 7.904 9.799 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -8.934 10.264 7.758 1.00 0.00 H new ATOM 0 HZ PHE A 26 -7.207 10.047 9.501 1.00 0.00 H new ATOM 362 N ASN A 27 -6.314 3.703 6.358 1.00 0.00 N ATOM 363 CA ASN A 27 -5.216 2.955 6.960 1.00 0.00 C ATOM 364 C ASN A 27 -3.961 3.040 6.097 1.00 0.00 C ATOM 365 O ASN A 27 -2.855 3.225 6.606 1.00 0.00 O ATOM 366 CB ASN A 27 -5.616 1.491 7.155 1.00 0.00 C ATOM 367 CG ASN A 27 -4.856 0.829 8.288 1.00 0.00 C ATOM 368 OD1 ASN A 27 -3.948 1.422 8.870 1.00 0.00 O ATOM 369 ND2 ASN A 27 -5.224 -0.406 8.605 1.00 0.00 N ATOM 0 H ASN A 27 -7.205 3.206 6.342 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.997 3.398 7.932 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.686 1.433 7.356 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.436 0.942 6.231 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.748 -0.902 9.359 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.983 -0.859 8.095 1.00 0.00 H new ATOM 376 N LEU A 28 -4.141 2.905 4.787 1.00 0.00 N ATOM 377 CA LEU A 28 -3.023 2.968 3.852 1.00 0.00 C ATOM 378 C LEU A 28 -2.382 4.352 3.861 1.00 0.00 C ATOM 379 O LEU A 28 -1.181 4.490 4.093 1.00 0.00 O ATOM 380 CB LEU A 28 -3.495 2.622 2.439 1.00 0.00 C ATOM 381 CG LEU A 28 -2.488 2.869 1.315 1.00 0.00 C ATOM 382 CD1 LEU A 28 -1.436 1.771 1.290 1.00 0.00 C ATOM 383 CD2 LEU A 28 -3.199 2.959 -0.028 1.00 0.00 C ATOM 0 H LEU A 28 -5.049 2.751 4.349 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.276 2.240 4.168 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.779 1.570 2.420 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.395 3.199 2.227 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.988 3.819 1.504 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.728 1.964 0.484 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.906 1.754 2.242 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.919 0.808 1.126 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.467 3.135 -0.816 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.726 2.025 -0.224 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.914 3.781 -0.007 1.00 0.00 H new ATOM 395 N ASP A 29 -3.192 5.375 3.609 1.00 0.00 N ATOM 396 CA ASP A 29 -2.704 6.749 3.592 1.00 0.00 C ATOM 397 C ASP A 29 -1.724 6.993 4.734 1.00 0.00 C ATOM 398 O ASP A 29 -0.590 7.416 4.512 1.00 0.00 O ATOM 399 CB ASP A 29 -3.875 7.729 3.690 1.00 0.00 C ATOM 400 CG ASP A 29 -4.425 8.112 2.330 1.00 0.00 C ATOM 401 OD1 ASP A 29 -3.682 7.991 1.333 1.00 0.00 O ATOM 402 OD2 ASP A 29 -5.599 8.531 2.262 1.00 0.00 O ATOM 0 H ASP A 29 -4.189 5.279 3.414 1.00 0.00 H new ATOM 0 HA ASP A 29 -2.181 6.911 2.649 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -4.670 7.282 4.287 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.550 8.628 4.213 1.00 0.00 H new ATOM 407 N MET A 30 -2.170 6.724 5.957 1.00 0.00 N ATOM 408 CA MET A 30 -1.331 6.914 7.135 1.00 0.00 C ATOM 409 C MET A 30 -0.094 6.025 7.070 1.00 0.00 C ATOM 410 O MET A 30 1.018 6.469 7.358 1.00 0.00 O ATOM 411 CB MET A 30 -2.125 6.612 8.407 1.00 0.00 C ATOM 412 CG MET A 30 -2.892 7.810 8.944 1.00 0.00 C ATOM 413 SD MET A 30 -1.811 9.068 9.650 1.00 0.00 S ATOM 414 CE MET A 30 -2.979 10.007 10.630 1.00 0.00 C ATOM 0 H MET A 30 -3.107 6.374 6.158 1.00 0.00 H new ATOM 0 HA MET A 30 -1.008 7.955 7.156 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.827 5.803 8.204 1.00 0.00 H new ATOM 0 HB3 MET A 30 -1.441 6.255 9.176 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.479 8.251 8.138 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.597 7.474 9.705 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.460 10.824 11.131 1.00 0.00 H new ATOM 0 HE2 MET A 30 -3.755 10.413 9.981 1.00 0.00 H new ATOM 0 HE3 MET A 30 -3.435 9.356 11.376 1.00 0.00 H new ATOM 424 N HIS A 31 -0.294 4.766 6.692 1.00 0.00 N ATOM 425 CA HIS A 31 0.807 3.814 6.589 1.00 0.00 C ATOM 426 C HIS A 31 1.948 4.390 5.756 1.00 0.00 C ATOM 427 O HIS A 31 3.110 4.335 6.157 1.00 0.00 O ATOM 428 CB HIS A 31 0.319 2.504 5.971 1.00 0.00 C ATOM 429 CG HIS A 31 1.429 1.605 5.519 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.440 1.179 6.355 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.683 1.050 4.311 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.268 0.402 5.680 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.831 0.307 4.438 1.00 0.00 N ATOM 0 H HIS A 31 -1.208 4.381 6.452 1.00 0.00 H new ATOM 0 HA HIS A 31 1.179 3.616 7.594 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.293 1.973 6.700 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.324 2.730 5.120 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.093 1.169 3.414 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.152 -0.075 6.077 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.274 -0.231 3.693 1.00 0.00 H new ATOM 441 N GLN A 32 1.607 4.942 4.596 1.00 0.00 N ATOM 442 CA GLN A 32 2.604 5.526 3.707 1.00 0.00 C ATOM 443 C GLN A 32 3.641 6.318 4.497 1.00 0.00 C ATOM 444 O GLN A 32 4.840 6.227 4.233 1.00 0.00 O ATOM 445 CB GLN A 32 1.929 6.433 2.676 1.00 0.00 C ATOM 446 CG GLN A 32 1.022 5.687 1.711 1.00 0.00 C ATOM 447 CD GLN A 32 0.232 6.619 0.813 1.00 0.00 C ATOM 448 OE1 GLN A 32 -1.072 6.389 0.722 1.00 0.00 O flip ATOM 449 NE2 GLN A 32 0.789 7.536 0.208 1.00 0.00 N flip ATOM 0 H GLN A 32 0.649 4.997 4.250 1.00 0.00 H new ATOM 0 HA GLN A 32 3.113 4.713 3.188 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.345 7.191 3.198 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.697 6.958 2.108 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.624 5.019 1.095 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.331 5.062 2.277 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.794 7.676 0.308 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.245 8.155 -0.393 1.00 0.00 H new ATOM 458 N LYS A 33 3.171 7.095 5.467 1.00 0.00 N ATOM 459 CA LYS A 33 4.056 7.903 6.297 1.00 0.00 C ATOM 460 C LYS A 33 5.203 7.062 6.848 1.00 0.00 C ATOM 461 O LYS A 33 6.355 7.497 6.862 1.00 0.00 O ATOM 462 CB LYS A 33 3.273 8.534 7.450 1.00 0.00 C ATOM 463 CG LYS A 33 2.067 9.340 6.997 1.00 0.00 C ATOM 464 CD LYS A 33 2.484 10.609 6.272 1.00 0.00 C ATOM 465 CE LYS A 33 1.413 11.684 6.371 1.00 0.00 C ATOM 466 NZ LYS A 33 1.285 12.215 7.756 1.00 0.00 N ATOM 0 H LYS A 33 2.181 7.182 5.698 1.00 0.00 H new ATOM 0 HA LYS A 33 4.475 8.694 5.675 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.940 7.746 8.126 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.940 9.182 8.019 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.448 8.731 6.339 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.455 9.598 7.861 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.416 10.982 6.696 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.679 10.383 5.224 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.654 12.500 5.690 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.456 11.273 6.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.832 13.151 7.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.704 11.566 8.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.229 12.300 8.184 1.00 0.00 H new ATOM 480 N VAL A 34 4.881 5.854 7.300 1.00 0.00 N ATOM 481 CA VAL A 34 5.885 4.951 7.850 1.00 0.00 C ATOM 482 C VAL A 34 7.162 4.977 7.018 1.00 0.00 C ATOM 483 O VAL A 34 8.267 5.036 7.559 1.00 0.00 O ATOM 484 CB VAL A 34 5.361 3.504 7.920 1.00 0.00 C ATOM 485 CG1 VAL A 34 6.436 2.571 8.454 1.00 0.00 C ATOM 486 CG2 VAL A 34 4.107 3.434 8.779 1.00 0.00 C ATOM 0 H VAL A 34 3.933 5.478 7.296 1.00 0.00 H new ATOM 0 HA VAL A 34 6.105 5.299 8.859 1.00 0.00 H new ATOM 0 HB VAL A 34 5.103 3.180 6.912 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.047 1.554 8.496 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.304 2.601 7.795 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.729 2.889 9.455 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.750 2.405 8.818 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.337 3.777 9.788 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.334 4.070 8.347 1.00 0.00 H new ATOM 496 N HIS A 35 7.004 4.934 5.699 1.00 0.00 N ATOM 497 CA HIS A 35 8.145 4.954 4.791 1.00 0.00 C ATOM 498 C HIS A 35 8.723 6.362 4.675 1.00 0.00 C ATOM 499 O HIS A 35 8.441 7.083 3.717 1.00 0.00 O ATOM 500 CB HIS A 35 7.734 4.443 3.410 1.00 0.00 C ATOM 501 CG HIS A 35 6.874 3.218 3.456 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.354 1.975 3.810 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.557 3.051 3.192 1.00 0.00 C ATOM 504 CE1 HIS A 35 6.369 1.095 3.760 1.00 0.00 C ATOM 505 NE2 HIS A 35 5.268 1.723 3.388 1.00 0.00 N ATOM 0 H HIS A 35 6.097 4.885 5.235 1.00 0.00 H new ATOM 0 HA HIS A 35 8.914 4.297 5.199 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.198 5.233 2.884 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.631 4.225 2.830 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.863 3.819 2.885 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.450 0.042 3.985 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.352 1.291 3.266 1.00 0.00 H new