USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 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 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 15 CYS SG : rot 3:sc= -0.823 USER MOD Set 2.2: A 18 CYS SG : rot -123:sc= -0.0641 USER MOD Set 2.3: A 22 TYR OH : rot 3:sc= 0.0455 USER MOD Set 2.4: A 31 HIS : no HE2:sc= 0.799 K(o=-3,f=-8.8) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -2.98 K(o=-3,f=-7!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 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 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 34:sc= 0.75 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.806 K(o=-0.81,f=-5.9!) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -7.478 -7.433 -1.078 1.00 0.00 N ATOM 103 CA LYS A 11 -6.661 -6.274 -0.737 1.00 0.00 C ATOM 104 C LYS A 11 -6.454 -5.378 -1.954 1.00 0.00 C ATOM 105 O LYS A 11 -5.420 -5.422 -2.620 1.00 0.00 O ATOM 106 CB LYS A 11 -5.306 -6.724 -0.187 1.00 0.00 C ATOM 107 CG LYS A 11 -5.386 -7.338 1.201 1.00 0.00 C ATOM 108 CD LYS A 11 -5.820 -8.793 1.143 1.00 0.00 C ATOM 109 CE LYS A 11 -4.711 -9.684 0.604 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.054 -11.128 0.722 1.00 0.00 N ATOM 0 HA LYS A 11 -7.186 -5.703 0.029 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.868 -7.450 -0.872 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.632 -5.867 -0.158 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.413 -7.267 1.688 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.090 -6.771 1.810 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.106 -9.129 2.140 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.703 -8.886 0.510 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.524 -9.439 -0.442 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.788 -9.484 1.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.274 -11.702 0.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.208 -11.368 1.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.921 -11.324 0.182 1.00 0.00 H new ATOM 124 N PRO A 12 -7.461 -4.543 -2.252 1.00 0.00 N ATOM 125 CA PRO A 12 -7.412 -3.618 -3.389 1.00 0.00 C ATOM 126 C PRO A 12 -6.408 -2.490 -3.176 1.00 0.00 C ATOM 127 O PRO A 12 -5.975 -1.844 -4.130 1.00 0.00 O ATOM 128 CB PRO A 12 -8.836 -3.062 -3.455 1.00 0.00 C ATOM 129 CG PRO A 12 -9.360 -3.196 -2.067 1.00 0.00 C ATOM 130 CD PRO A 12 -8.723 -4.436 -1.502 1.00 0.00 C ATOM 0 HA PRO A 12 -7.091 -4.114 -4.305 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.840 -2.022 -3.781 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.447 -3.621 -4.164 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.108 -2.320 -1.469 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.447 -3.281 -2.067 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.547 -4.345 -0.430 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.353 -5.314 -1.648 1.00 0.00 H new ATOM 138 N TYR A 13 -6.043 -2.259 -1.920 1.00 0.00 N ATOM 139 CA TYR A 13 -5.092 -1.207 -1.582 1.00 0.00 C ATOM 140 C TYR A 13 -3.723 -1.795 -1.252 1.00 0.00 C ATOM 141 O TYR A 13 -3.451 -2.162 -0.109 1.00 0.00 O ATOM 142 CB TYR A 13 -5.606 -0.387 -0.398 1.00 0.00 C ATOM 143 CG TYR A 13 -6.672 0.617 -0.774 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.386 1.680 -1.621 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.967 0.500 -0.282 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.358 2.600 -1.966 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.945 1.414 -0.624 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.636 2.463 -1.465 1.00 0.00 C ATOM 149 OH TYR A 13 -9.606 3.376 -1.808 1.00 0.00 O ATOM 0 H TYR A 13 -6.391 -2.786 -1.119 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.988 -0.555 -2.449 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.007 -1.065 0.356 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.768 0.139 0.060 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.387 1.790 -2.017 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.212 -0.319 0.378 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.118 3.422 -2.624 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.947 1.308 -0.235 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.450 3.136 -1.372 1.00 0.00 H new ATOM 159 N LYS A 14 -2.864 -1.882 -2.262 1.00 0.00 N ATOM 160 CA LYS A 14 -1.523 -2.423 -2.082 1.00 0.00 C ATOM 161 C LYS A 14 -0.482 -1.308 -2.078 1.00 0.00 C ATOM 162 O LYS A 14 -0.428 -0.492 -2.998 1.00 0.00 O ATOM 163 CB LYS A 14 -1.203 -3.429 -3.190 1.00 0.00 C ATOM 164 CG LYS A 14 -0.050 -4.359 -2.854 1.00 0.00 C ATOM 165 CD LYS A 14 1.284 -3.767 -3.276 1.00 0.00 C ATOM 166 CE LYS A 14 1.530 -3.953 -4.765 1.00 0.00 C ATOM 167 NZ LYS A 14 2.594 -3.041 -5.270 1.00 0.00 N ATOM 0 H LYS A 14 -3.074 -1.584 -3.215 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.490 -2.931 -1.118 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.092 -4.026 -3.395 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.966 -2.886 -4.105 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.040 -4.555 -1.782 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.198 -5.318 -3.351 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.305 -2.705 -3.033 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.088 -4.239 -2.711 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.815 -4.987 -4.959 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.605 -3.770 -5.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.732 -3.199 -6.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.311 -2.054 -5.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.484 -3.233 -4.767 1.00 0.00 H new ATOM 181 N CYS A 15 0.344 -1.280 -1.037 1.00 0.00 N ATOM 182 CA CYS A 15 1.384 -0.266 -0.914 1.00 0.00 C ATOM 183 C CYS A 15 2.470 -0.469 -1.966 1.00 0.00 C ATOM 184 O CYS A 15 2.992 -1.571 -2.128 1.00 0.00 O ATOM 185 CB CYS A 15 2.001 -0.306 0.486 1.00 0.00 C ATOM 186 SG CYS A 15 3.163 1.055 0.826 1.00 0.00 S ATOM 0 H CYS A 15 0.313 -1.948 -0.267 1.00 0.00 H new ATOM 0 HA CYS A 15 0.926 0.710 -1.075 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.200 -0.279 1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.522 -1.255 0.615 1.00 0.00 H new ATOM 0 HG CYS A 15 3.202 1.858 -0.196 1.00 0.00 H new ATOM 191 N GLU A 16 2.804 0.603 -2.679 1.00 0.00 N ATOM 192 CA GLU A 16 3.827 0.541 -3.716 1.00 0.00 C ATOM 193 C GLU A 16 5.203 0.871 -3.144 1.00 0.00 C ATOM 194 O GLU A 16 6.167 1.064 -3.885 1.00 0.00 O ATOM 195 CB GLU A 16 3.491 1.507 -4.853 1.00 0.00 C ATOM 196 CG GLU A 16 2.625 0.891 -5.940 1.00 0.00 C ATOM 197 CD GLU A 16 1.755 1.914 -6.643 1.00 0.00 C ATOM 198 OE1 GLU A 16 2.296 2.699 -7.450 1.00 0.00 O ATOM 199 OE2 GLU A 16 0.533 1.929 -6.387 1.00 0.00 O ATOM 0 H GLU A 16 2.381 1.523 -2.557 1.00 0.00 H new ATOM 0 HA GLU A 16 3.850 -0.476 -4.107 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.978 2.376 -4.441 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.418 1.866 -5.299 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.264 0.398 -6.673 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.991 0.121 -5.501 1.00 0.00 H new ATOM 206 N LYS A 17 5.286 0.935 -1.819 1.00 0.00 N ATOM 207 CA LYS A 17 6.542 1.241 -1.145 1.00 0.00 C ATOM 208 C LYS A 17 7.224 -0.034 -0.660 1.00 0.00 C ATOM 209 O LYS A 17 8.399 -0.269 -0.945 1.00 0.00 O ATOM 210 CB LYS A 17 6.294 2.181 0.037 1.00 0.00 C ATOM 211 CG LYS A 17 5.586 3.468 -0.347 1.00 0.00 C ATOM 212 CD LYS A 17 6.573 4.543 -0.770 1.00 0.00 C ATOM 213 CE LYS A 17 5.963 5.932 -0.665 1.00 0.00 C ATOM 214 NZ LYS A 17 4.894 6.147 -1.679 1.00 0.00 N ATOM 0 H LYS A 17 4.498 0.779 -1.191 1.00 0.00 H new ATOM 0 HA LYS A 17 7.200 1.733 -1.861 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.699 1.659 0.787 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.249 2.426 0.502 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.889 3.272 -1.162 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.997 3.826 0.497 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.464 4.487 -0.144 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.893 4.361 -1.796 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.550 6.072 0.334 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.743 6.682 -0.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.504 7.105 -1.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.294 6.038 -2.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.137 5.448 -1.539 1.00 0.00 H new ATOM 228 N CYS A 18 6.480 -0.855 0.073 1.00 0.00 N ATOM 229 CA CYS A 18 7.012 -2.108 0.597 1.00 0.00 C ATOM 230 C CYS A 18 6.366 -3.305 -0.094 1.00 0.00 C ATOM 231 O CYS A 18 7.054 -4.211 -0.563 1.00 0.00 O ATOM 232 CB CYS A 18 6.782 -2.192 2.107 1.00 0.00 C ATOM 233 SG CYS A 18 5.058 -1.898 2.614 1.00 0.00 S ATOM 0 H CYS A 18 5.506 -0.675 0.318 1.00 0.00 H new ATOM 0 HA CYS A 18 8.083 -2.130 0.397 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.089 -3.178 2.456 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.424 -1.464 2.603 1.00 0.00 H new ATOM 0 HG CYS A 18 5.017 -0.914 3.463 1.00 0.00 H new ATOM 238 N GLY A 19 5.038 -3.301 -0.154 1.00 0.00 N ATOM 239 CA GLY A 19 4.320 -4.390 -0.789 1.00 0.00 C ATOM 240 C GLY A 19 3.326 -5.052 0.144 1.00 0.00 C ATOM 241 O GLY A 19 3.177 -6.274 0.140 1.00 0.00 O ATOM 0 H GLY A 19 4.446 -2.562 0.226 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.794 -4.012 -1.666 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.034 -5.135 -1.142 1.00 0.00 H new ATOM 245 N LYS A 20 2.644 -4.244 0.949 1.00 0.00 N ATOM 246 CA LYS A 20 1.659 -4.758 1.893 1.00 0.00 C ATOM 247 C LYS A 20 0.241 -4.504 1.391 1.00 0.00 C ATOM 248 O LYS A 20 -0.003 -3.562 0.639 1.00 0.00 O ATOM 249 CB LYS A 20 1.850 -4.107 3.265 1.00 0.00 C ATOM 250 CG LYS A 20 1.439 -4.999 4.424 1.00 0.00 C ATOM 251 CD LYS A 20 2.550 -5.962 4.807 1.00 0.00 C ATOM 252 CE LYS A 20 2.416 -6.421 6.251 1.00 0.00 C ATOM 253 NZ LYS A 20 1.463 -7.557 6.386 1.00 0.00 N ATOM 0 H LYS A 20 2.756 -3.230 0.966 1.00 0.00 H new ATOM 0 HA LYS A 20 1.806 -5.834 1.984 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.898 -3.831 3.384 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.271 -3.185 3.304 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.178 -4.382 5.284 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.546 -5.562 4.152 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.527 -6.828 4.145 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.517 -5.479 4.666 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.394 -6.720 6.629 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.077 -5.588 6.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.400 -7.840 7.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.524 -7.264 6.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.799 -8.361 5.819 1.00 0.00 H new ATOM 267 N GLY A 21 -0.692 -5.351 1.815 1.00 0.00 N ATOM 268 CA GLY A 21 -2.075 -5.201 1.400 1.00 0.00 C ATOM 269 C GLY A 21 -2.932 -4.544 2.464 1.00 0.00 C ATOM 270 O GLY A 21 -2.614 -4.606 3.652 1.00 0.00 O ATOM 0 H GLY A 21 -0.515 -6.139 2.439 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.115 -4.606 0.488 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.487 -6.181 1.160 1.00 0.00 H new ATOM 274 N TYR A 22 -4.020 -3.913 2.038 1.00 0.00 N ATOM 275 CA TYR A 22 -4.923 -3.238 2.962 1.00 0.00 C ATOM 276 C TYR A 22 -6.369 -3.345 2.487 1.00 0.00 C ATOM 277 O TYR A 22 -6.632 -3.504 1.296 1.00 0.00 O ATOM 278 CB TYR A 22 -4.530 -1.767 3.110 1.00 0.00 C ATOM 279 CG TYR A 22 -3.388 -1.539 4.074 1.00 0.00 C ATOM 280 CD1 TYR A 22 -2.067 -1.656 3.657 1.00 0.00 C ATOM 281 CD2 TYR A 22 -3.629 -1.206 5.401 1.00 0.00 C ATOM 282 CE1 TYR A 22 -1.021 -1.449 4.535 1.00 0.00 C ATOM 283 CE2 TYR A 22 -2.588 -0.996 6.285 1.00 0.00 C ATOM 284 CZ TYR A 22 -1.286 -1.119 5.847 1.00 0.00 C ATOM 285 OH TYR A 22 -0.246 -0.911 6.724 1.00 0.00 O ATOM 0 H TYR A 22 -4.298 -3.855 1.058 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.841 -3.728 3.932 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.253 -1.374 2.132 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.398 -1.200 3.447 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.855 -1.913 2.630 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.647 -1.110 5.748 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.000 -1.545 4.195 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.793 -0.737 7.313 1.00 0.00 H new ATOM 0 HH TYR A 22 0.606 -0.989 6.246 1.00 0.00 H new ATOM 295 N ASN A 23 -7.303 -3.254 3.428 1.00 0.00 N ATOM 296 CA ASN A 23 -8.722 -3.340 3.107 1.00 0.00 C ATOM 297 C ASN A 23 -9.434 -2.030 3.432 1.00 0.00 C ATOM 298 O ASN A 23 -10.637 -2.013 3.692 1.00 0.00 O ATOM 299 CB ASN A 23 -9.372 -4.491 3.878 1.00 0.00 C ATOM 300 CG ASN A 23 -9.161 -5.832 3.202 1.00 0.00 C ATOM 301 OD1 ASN A 23 -9.916 -6.215 2.308 1.00 0.00 O ATOM 302 ND2 ASN A 23 -8.129 -6.552 3.626 1.00 0.00 N ATOM 0 H ASN A 23 -7.102 -3.121 4.419 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.816 -3.529 2.038 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.961 -4.527 4.887 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.441 -4.301 3.976 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.936 -7.462 3.208 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.529 -6.195 4.370 1.00 0.00 H new ATOM 309 N SER A 24 -8.682 -0.934 3.414 1.00 0.00 N ATOM 310 CA SER A 24 -9.239 0.380 3.709 1.00 0.00 C ATOM 311 C SER A 24 -8.328 1.487 3.188 1.00 0.00 C ATOM 312 O SER A 24 -7.104 1.399 3.288 1.00 0.00 O ATOM 313 CB SER A 24 -9.446 0.543 5.217 1.00 0.00 C ATOM 314 OG SER A 24 -10.721 0.065 5.611 1.00 0.00 O ATOM 0 H SER A 24 -7.685 -0.931 3.198 1.00 0.00 H new ATOM 0 HA SER A 24 -10.203 0.459 3.206 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.669 0.000 5.755 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.348 1.594 5.489 1.00 0.00 H new ATOM 0 HG SER A 24 -10.969 -0.703 5.055 1.00 0.00 H new ATOM 320 N LYS A 25 -8.933 2.529 2.629 1.00 0.00 N ATOM 321 CA LYS A 25 -8.179 3.655 2.092 1.00 0.00 C ATOM 322 C LYS A 25 -7.417 4.378 3.198 1.00 0.00 C ATOM 323 O LYS A 25 -6.231 4.677 3.056 1.00 0.00 O ATOM 324 CB LYS A 25 -9.119 4.633 1.383 1.00 0.00 C ATOM 325 CG LYS A 25 -10.025 5.401 2.330 1.00 0.00 C ATOM 326 CD LYS A 25 -11.047 6.232 1.572 1.00 0.00 C ATOM 327 CE LYS A 25 -10.516 7.625 1.267 1.00 0.00 C ATOM 328 NZ LYS A 25 -11.591 8.534 0.782 1.00 0.00 N ATOM 0 H LYS A 25 -9.945 2.617 2.536 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.458 3.266 1.373 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.525 5.342 0.807 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.734 4.082 0.672 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.540 4.702 2.989 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.423 6.052 2.963 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.308 5.729 0.641 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.962 6.311 2.160 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.062 8.045 2.165 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.730 7.558 0.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.189 9.473 0.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.007 8.146 -0.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.329 8.619 1.510 1.00 0.00 H new ATOM 342 N PHE A 26 -8.105 4.654 4.301 1.00 0.00 N ATOM 343 CA PHE A 26 -7.492 5.340 5.433 1.00 0.00 C ATOM 344 C PHE A 26 -6.268 4.580 5.932 1.00 0.00 C ATOM 345 O PHE A 26 -5.170 5.130 6.009 1.00 0.00 O ATOM 346 CB PHE A 26 -8.505 5.501 6.568 1.00 0.00 C ATOM 347 CG PHE A 26 -8.176 6.623 7.511 1.00 0.00 C ATOM 348 CD1 PHE A 26 -7.382 6.400 8.624 1.00 0.00 C ATOM 349 CD2 PHE A 26 -8.661 7.901 7.284 1.00 0.00 C ATOM 350 CE1 PHE A 26 -7.076 7.430 9.493 1.00 0.00 C ATOM 351 CE2 PHE A 26 -8.359 8.935 8.150 1.00 0.00 C ATOM 352 CZ PHE A 26 -7.567 8.699 9.256 1.00 0.00 C ATOM 0 H PHE A 26 -9.087 4.413 4.435 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.172 6.327 5.098 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -9.493 5.674 6.141 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -8.560 4.569 7.130 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -6.997 5.409 8.815 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -9.282 8.091 6.421 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -6.454 7.243 10.356 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -8.742 9.927 7.962 1.00 0.00 H new ATOM 0 HZ PHE A 26 -7.332 9.505 9.935 1.00 0.00 H new ATOM 362 N ASN A 27 -6.465 3.310 6.272 1.00 0.00 N ATOM 363 CA ASN A 27 -5.378 2.473 6.766 1.00 0.00 C ATOM 364 C ASN A 27 -4.142 2.608 5.882 1.00 0.00 C ATOM 365 O ASN A 27 -3.011 2.595 6.370 1.00 0.00 O ATOM 366 CB ASN A 27 -5.820 1.009 6.824 1.00 0.00 C ATOM 367 CG ASN A 27 -7.062 0.813 7.672 1.00 0.00 C ATOM 368 OD1 ASN A 27 -7.791 1.764 7.954 1.00 0.00 O ATOM 369 ND2 ASN A 27 -7.308 -0.426 8.082 1.00 0.00 N ATOM 0 H ASN A 27 -7.368 2.838 6.214 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.122 2.809 7.771 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.013 0.650 5.813 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.009 0.403 7.227 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.129 -0.620 8.655 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.676 -1.184 7.824 1.00 0.00 H new ATOM 376 N LEU A 28 -4.366 2.740 4.579 1.00 0.00 N ATOM 377 CA LEU A 28 -3.271 2.879 3.625 1.00 0.00 C ATOM 378 C LEU A 28 -2.677 4.283 3.678 1.00 0.00 C ATOM 379 O LEU A 28 -1.458 4.452 3.685 1.00 0.00 O ATOM 380 CB LEU A 28 -3.760 2.573 2.208 1.00 0.00 C ATOM 381 CG LEU A 28 -2.710 2.662 1.101 1.00 0.00 C ATOM 382 CD1 LEU A 28 -1.717 1.514 1.214 1.00 0.00 C ATOM 383 CD2 LEU A 28 -3.375 2.661 -0.267 1.00 0.00 C ATOM 0 H LEU A 28 -5.295 2.754 4.159 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.493 2.165 3.896 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.182 1.568 2.200 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.570 3.261 1.968 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.166 3.599 1.217 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.977 1.593 0.418 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.216 1.560 2.181 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.246 0.565 1.124 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.612 2.725 -1.043 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.945 1.741 -0.394 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.045 3.517 -0.346 1.00 0.00 H new ATOM 395 N ASP A 29 -3.547 5.286 3.718 1.00 0.00 N ATOM 396 CA ASP A 29 -3.110 6.676 3.774 1.00 0.00 C ATOM 397 C ASP A 29 -2.120 6.888 4.915 1.00 0.00 C ATOM 398 O ASP A 29 -1.147 7.629 4.775 1.00 0.00 O ATOM 399 CB ASP A 29 -4.313 7.605 3.946 1.00 0.00 C ATOM 400 CG ASP A 29 -3.902 9.047 4.169 1.00 0.00 C ATOM 401 OD1 ASP A 29 -3.322 9.648 3.241 1.00 0.00 O ATOM 402 OD2 ASP A 29 -4.162 9.575 5.271 1.00 0.00 O ATOM 0 H ASP A 29 -4.559 5.162 3.713 1.00 0.00 H new ATOM 0 HA ASP A 29 -2.610 6.913 2.835 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -4.946 7.543 3.061 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.913 7.266 4.791 1.00 0.00 H new ATOM 407 N MET A 30 -2.375 6.234 6.043 1.00 0.00 N ATOM 408 CA MET A 30 -1.506 6.351 7.208 1.00 0.00 C ATOM 409 C MET A 30 -0.194 5.606 6.985 1.00 0.00 C ATOM 410 O MET A 30 0.878 6.210 6.956 1.00 0.00 O ATOM 411 CB MET A 30 -2.210 5.808 8.453 1.00 0.00 C ATOM 412 CG MET A 30 -3.137 6.814 9.114 1.00 0.00 C ATOM 413 SD MET A 30 -3.770 6.237 10.701 1.00 0.00 S ATOM 414 CE MET A 30 -3.533 7.697 11.711 1.00 0.00 C ATOM 0 H MET A 30 -3.177 5.617 6.175 1.00 0.00 H new ATOM 0 HA MET A 30 -1.282 7.407 7.358 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.784 4.923 8.179 1.00 0.00 H new ATOM 0 HB3 MET A 30 -1.459 5.489 9.175 1.00 0.00 H new ATOM 0 HG2 MET A 30 -2.603 7.753 9.260 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.974 7.023 8.448 1.00 0.00 H new ATOM 0 HE1 MET A 30 -3.878 7.498 12.725 1.00 0.00 H new ATOM 0 HE2 MET A 30 -2.475 7.957 11.732 1.00 0.00 H new ATOM 0 HE3 MET A 30 -4.102 8.526 11.291 1.00 0.00 H new ATOM 424 N HIS A 31 -0.287 4.289 6.827 1.00 0.00 N ATOM 425 CA HIS A 31 0.894 3.461 6.606 1.00 0.00 C ATOM 426 C HIS A 31 1.910 4.187 5.730 1.00 0.00 C ATOM 427 O HIS A 31 3.118 4.015 5.894 1.00 0.00 O ATOM 428 CB HIS A 31 0.498 2.135 5.956 1.00 0.00 C ATOM 429 CG HIS A 31 1.668 1.317 5.502 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.398 0.512 6.350 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.232 1.182 4.279 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.362 -0.081 5.670 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.283 0.308 4.410 1.00 0.00 N ATOM 0 H HIS A 31 -1.167 3.773 6.848 1.00 0.00 H new ATOM 0 HA HIS A 31 1.353 3.260 7.574 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.088 1.552 6.667 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.147 2.337 5.101 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.221 0.393 7.347 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.915 1.671 3.370 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.091 -0.767 6.075 1.00 0.00 H new ATOM 441 N GLN A 32 1.413 4.997 4.801 1.00 0.00 N ATOM 442 CA GLN A 32 2.279 5.747 3.899 1.00 0.00 C ATOM 443 C GLN A 32 3.335 6.523 4.679 1.00 0.00 C ATOM 444 O GLN A 32 4.522 6.471 4.358 1.00 0.00 O ATOM 445 CB GLN A 32 1.450 6.707 3.045 1.00 0.00 C ATOM 446 CG GLN A 32 0.722 6.027 1.897 1.00 0.00 C ATOM 447 CD GLN A 32 -0.174 6.978 1.129 1.00 0.00 C ATOM 448 OE1 GLN A 32 -0.055 8.197 1.251 1.00 0.00 O ATOM 449 NE2 GLN A 32 -1.079 6.424 0.330 1.00 0.00 N ATOM 0 H GLN A 32 0.416 5.151 4.653 1.00 0.00 H new ATOM 0 HA GLN A 32 2.786 5.036 3.246 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.720 7.208 3.681 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.105 7.479 2.642 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.453 5.592 1.215 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.122 5.205 2.288 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.143 5.409 0.259 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.710 7.014 -0.213 1.00 0.00 H new ATOM 458 N LYS A 33 2.895 7.243 5.705 1.00 0.00 N ATOM 459 CA LYS A 33 3.802 8.030 6.533 1.00 0.00 C ATOM 460 C LYS A 33 5.008 7.200 6.959 1.00 0.00 C ATOM 461 O LYS A 33 6.071 7.742 7.265 1.00 0.00 O ATOM 462 CB LYS A 33 3.069 8.558 7.768 1.00 0.00 C ATOM 463 CG LYS A 33 2.976 7.547 8.898 1.00 0.00 C ATOM 464 CD LYS A 33 2.488 8.191 10.184 1.00 0.00 C ATOM 465 CE LYS A 33 0.972 8.311 10.207 1.00 0.00 C ATOM 466 NZ LYS A 33 0.321 7.037 10.622 1.00 0.00 N ATOM 0 H LYS A 33 1.915 7.298 5.984 1.00 0.00 H new ATOM 0 HA LYS A 33 4.156 8.874 5.941 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.581 9.450 8.130 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.063 8.863 7.480 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.298 6.743 8.613 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.954 7.095 9.065 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.820 7.599 11.037 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.934 9.180 10.289 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.681 9.107 10.892 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.615 8.596 9.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.712 7.160 10.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.578 6.282 9.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.642 6.778 11.577 1.00 0.00 H new ATOM 480 N VAL A 34 4.838 5.882 6.977 1.00 0.00 N ATOM 481 CA VAL A 34 5.914 4.977 7.363 1.00 0.00 C ATOM 482 C VAL A 34 7.136 5.163 6.471 1.00 0.00 C ATOM 483 O VAL A 34 8.267 5.218 6.954 1.00 0.00 O ATOM 484 CB VAL A 34 5.461 3.506 7.295 1.00 0.00 C ATOM 485 CG1 VAL A 34 6.584 2.581 7.739 1.00 0.00 C ATOM 486 CG2 VAL A 34 4.216 3.292 8.143 1.00 0.00 C ATOM 0 H VAL A 34 3.965 5.417 6.729 1.00 0.00 H new ATOM 0 HA VAL A 34 6.179 5.221 8.392 1.00 0.00 H new ATOM 0 HB VAL A 34 5.213 3.267 6.261 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.246 1.546 7.685 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.446 2.716 7.086 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.866 2.817 8.765 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.910 2.248 8.083 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.434 3.548 9.180 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.411 3.927 7.774 1.00 0.00 H new ATOM 496 N HIS A 35 6.900 5.261 5.167 1.00 0.00 N ATOM 497 CA HIS A 35 7.982 5.443 4.206 1.00 0.00 C ATOM 498 C HIS A 35 8.242 6.925 3.954 1.00 0.00 C ATOM 499 O HIS A 35 7.740 7.499 2.987 1.00 0.00 O ATOM 500 CB HIS A 35 7.647 4.741 2.889 1.00 0.00 C ATOM 501 CG HIS A 35 7.022 3.392 3.072 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.734 2.281 3.473 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.744 2.978 2.907 1.00 0.00 C ATOM 504 CE1 HIS A 35 6.921 1.242 3.546 1.00 0.00 C ATOM 505 NE2 HIS A 35 5.707 1.639 3.208 1.00 0.00 N ATOM 0 H HIS A 35 5.970 5.217 4.751 1.00 0.00 H new ATOM 0 HA HIS A 35 8.885 5.000 4.626 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.969 5.371 2.313 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.559 4.633 2.302 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.908 3.588 2.596 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.201 0.239 3.833 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.877 1.047 3.176 1.00 0.00 H new