USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 211 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 24 HIS : no HD1:sc= 0.0069 K(o=0.0069,f=-1.6) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 88:sc= 0.626 USER MOD Set 2.2: A 18 CYS SG : rot -46:sc= -0.391 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -2.97 K(o=-10,f=-11) USER MOD Set 2.4: A 32 GLN : amide:sc= 0.169 K(o=-10,f=-13!) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -7.55! C(o=-10!,f=-10!) USER MOD Single : A 11 LYS NZ :NH3+ 159:sc= -0.0859 (180deg=-0.462) 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 16 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -1.12! C(o=-1.1!,f=-4.8!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.532 -7.984 1.360 1.00 0.00 N ATOM 103 CA LYS A 11 -6.013 -6.640 1.061 1.00 0.00 C ATOM 104 C LYS A 11 -5.193 -6.004 -0.057 1.00 0.00 C ATOM 105 O LYS A 11 -3.996 -6.254 -0.200 1.00 0.00 O ATOM 106 CB LYS A 11 -5.953 -5.764 2.314 1.00 0.00 C ATOM 107 CG LYS A 11 -7.179 -5.887 3.202 1.00 0.00 C ATOM 108 CD LYS A 11 -7.273 -7.265 3.836 1.00 0.00 C ATOM 109 CE LYS A 11 -6.270 -7.428 4.967 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.549 -6.496 6.095 1.00 0.00 N ATOM 0 HA LYS A 11 -7.048 -6.718 0.729 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.068 -6.031 2.892 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.835 -4.723 2.014 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.141 -5.128 3.983 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.076 -5.694 2.614 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.282 -7.423 4.217 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.096 -8.028 3.078 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.296 -8.455 5.330 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.264 -7.249 4.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.101 -6.856 6.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.164 -5.556 5.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.576 -6.424 6.240 1.00 0.00 H new ATOM 124 N PRO A 12 -5.850 -5.162 -0.868 1.00 0.00 N ATOM 125 CA PRO A 12 -5.201 -4.471 -1.986 1.00 0.00 C ATOM 126 C PRO A 12 -4.216 -3.406 -1.516 1.00 0.00 C ATOM 127 O PRO A 12 -3.494 -2.817 -2.320 1.00 0.00 O ATOM 128 CB PRO A 12 -6.371 -3.826 -2.732 1.00 0.00 C ATOM 129 CG PRO A 12 -7.432 -3.659 -1.700 1.00 0.00 C ATOM 130 CD PRO A 12 -7.278 -4.818 -0.756 1.00 0.00 C ATOM 0 HA PRO A 12 -4.611 -5.152 -2.599 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.085 -2.867 -3.164 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.713 -4.456 -3.553 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.320 -2.710 -1.175 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.422 -3.656 -2.156 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.546 -4.544 0.264 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.916 -5.655 -1.040 1.00 0.00 H new ATOM 138 N TYR A 13 -4.192 -3.165 -0.210 1.00 0.00 N ATOM 139 CA TYR A 13 -3.296 -2.169 0.367 1.00 0.00 C ATOM 140 C TYR A 13 -2.304 -2.819 1.326 1.00 0.00 C ATOM 141 O TYR A 13 -2.641 -3.136 2.467 1.00 0.00 O ATOM 142 CB TYR A 13 -4.100 -1.093 1.099 1.00 0.00 C ATOM 143 CG TYR A 13 -5.037 -0.319 0.198 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.595 0.798 -0.500 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.363 -0.704 0.047 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.447 1.509 -1.323 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.221 0.000 -0.776 1.00 0.00 C ATOM 148 CZ TYR A 13 -6.759 1.105 -1.458 1.00 0.00 C ATOM 149 OH TYR A 13 -7.611 1.810 -2.277 1.00 0.00 O ATOM 0 H TYR A 13 -4.782 -3.645 0.469 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.737 -1.706 -0.446 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.679 -1.562 1.894 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.410 -0.397 1.575 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.568 1.116 -0.397 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.729 -1.568 0.582 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.088 2.376 -1.858 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.249 -0.314 -0.884 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.498 1.394 -2.262 1.00 0.00 H new ATOM 159 N LYS A 14 -1.077 -3.014 0.855 1.00 0.00 N ATOM 160 CA LYS A 14 -0.032 -3.624 1.669 1.00 0.00 C ATOM 161 C LYS A 14 1.272 -2.841 1.556 1.00 0.00 C ATOM 162 O LYS A 14 1.756 -2.578 0.454 1.00 0.00 O ATOM 163 CB LYS A 14 0.193 -5.076 1.242 1.00 0.00 C ATOM 164 CG LYS A 14 1.477 -5.678 1.786 1.00 0.00 C ATOM 165 CD LYS A 14 1.765 -7.033 1.163 1.00 0.00 C ATOM 166 CE LYS A 14 2.528 -7.936 2.120 1.00 0.00 C ATOM 167 NZ LYS A 14 2.416 -9.371 1.737 1.00 0.00 N ATOM 0 H LYS A 14 -0.782 -2.758 -0.087 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.358 -3.604 2.709 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.651 -5.679 1.576 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.210 -5.127 0.153 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.309 -5.002 1.589 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.401 -5.783 2.868 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.827 -7.511 0.880 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.343 -6.899 0.249 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.578 -7.645 2.134 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.145 -7.799 3.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.949 -9.954 2.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.416 -9.656 1.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.804 -9.507 0.782 1.00 0.00 H new ATOM 181 N CYS A 15 1.838 -2.473 2.700 1.00 0.00 N ATOM 182 CA CYS A 15 3.087 -1.722 2.730 1.00 0.00 C ATOM 183 C CYS A 15 4.234 -2.552 2.161 1.00 0.00 C ATOM 184 O CYS A 15 4.274 -3.770 2.326 1.00 0.00 O ATOM 185 CB CYS A 15 3.414 -1.294 4.162 1.00 0.00 C ATOM 186 SG CYS A 15 4.819 -0.141 4.290 1.00 0.00 S ATOM 0 H CYS A 15 1.451 -2.683 3.620 1.00 0.00 H new ATOM 0 HA CYS A 15 2.963 -0.833 2.111 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.533 -0.826 4.600 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.631 -2.182 4.755 1.00 0.00 H new ATOM 0 HG CYS A 15 4.391 1.080 4.164 1.00 0.00 H new ATOM 191 N ASN A 16 5.165 -1.882 1.490 1.00 0.00 N ATOM 192 CA ASN A 16 6.314 -2.557 0.896 1.00 0.00 C ATOM 193 C ASN A 16 7.557 -2.377 1.761 1.00 0.00 C ATOM 194 O ASN A 16 8.477 -3.194 1.719 1.00 0.00 O ATOM 195 CB ASN A 16 6.576 -2.018 -0.512 1.00 0.00 C ATOM 196 CG ASN A 16 5.399 -2.236 -1.443 1.00 0.00 C ATOM 197 OD1 ASN A 16 4.735 -3.272 -1.390 1.00 0.00 O ATOM 198 ND2 ASN A 16 5.135 -1.259 -2.302 1.00 0.00 N ATOM 0 H ASN A 16 5.147 -0.873 1.344 1.00 0.00 H new ATOM 0 HA ASN A 16 6.087 -3.621 0.834 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.798 -0.952 -0.455 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.459 -2.505 -0.926 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.355 -1.349 -2.953 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.712 -0.418 -2.311 1.00 0.00 H new ATOM 205 N GLU A 17 7.577 -1.304 2.545 1.00 0.00 N ATOM 206 CA GLU A 17 8.708 -1.018 3.419 1.00 0.00 C ATOM 207 C GLU A 17 8.821 -2.066 4.523 1.00 0.00 C ATOM 208 O GLU A 17 9.893 -2.625 4.757 1.00 0.00 O ATOM 209 CB GLU A 17 8.565 0.375 4.037 1.00 0.00 C ATOM 210 CG GLU A 17 8.653 1.502 3.022 1.00 0.00 C ATOM 211 CD GLU A 17 10.079 1.952 2.772 1.00 0.00 C ATOM 212 OE1 GLU A 17 10.685 2.543 3.689 1.00 0.00 O ATOM 213 OE2 GLU A 17 10.589 1.711 1.657 1.00 0.00 O ATOM 0 H GLU A 17 6.823 -0.619 2.593 1.00 0.00 H new ATOM 0 HA GLU A 17 9.616 -1.049 2.817 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.608 0.437 4.555 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.343 0.512 4.788 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.209 1.175 2.082 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.065 2.350 3.374 1.00 0.00 H new ATOM 220 N CYS A 18 7.707 -2.328 5.199 1.00 0.00 N ATOM 221 CA CYS A 18 7.679 -3.307 6.278 1.00 0.00 C ATOM 222 C CYS A 18 6.841 -4.522 5.889 1.00 0.00 C ATOM 223 O CYS A 18 7.226 -5.662 6.143 1.00 0.00 O ATOM 224 CB CYS A 18 7.120 -2.675 7.554 1.00 0.00 C ATOM 225 SG CYS A 18 5.403 -2.085 7.400 1.00 0.00 S ATOM 0 H CYS A 18 6.811 -1.875 5.018 1.00 0.00 H new ATOM 0 HA CYS A 18 8.701 -3.637 6.462 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.171 -3.406 8.361 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.756 -1.838 7.841 1.00 0.00 H new ATOM 0 HG CYS A 18 5.272 -1.415 6.294 1.00 0.00 H new ATOM 230 N GLY A 19 5.692 -4.267 5.270 1.00 0.00 N ATOM 231 CA GLY A 19 4.818 -5.348 4.855 1.00 0.00 C ATOM 232 C GLY A 19 3.421 -5.216 5.429 1.00 0.00 C ATOM 233 O GLY A 19 2.450 -5.688 4.836 1.00 0.00 O ATOM 0 H GLY A 19 5.351 -3.331 5.049 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.760 -5.367 3.767 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.248 -6.299 5.168 1.00 0.00 H new ATOM 237 N LYS A 20 3.317 -4.574 6.588 1.00 0.00 N ATOM 238 CA LYS A 20 2.029 -4.381 7.243 1.00 0.00 C ATOM 239 C LYS A 20 0.925 -4.150 6.216 1.00 0.00 C ATOM 240 O LYS A 20 1.121 -3.443 5.228 1.00 0.00 O ATOM 241 CB LYS A 20 2.098 -3.197 8.210 1.00 0.00 C ATOM 242 CG LYS A 20 2.515 -3.584 9.618 1.00 0.00 C ATOM 243 CD LYS A 20 3.069 -2.393 10.382 1.00 0.00 C ATOM 244 CE LYS A 20 4.081 -2.827 11.432 1.00 0.00 C ATOM 245 NZ LYS A 20 4.596 -1.670 12.216 1.00 0.00 N ATOM 0 H LYS A 20 4.110 -4.178 7.093 1.00 0.00 H new ATOM 0 HA LYS A 20 1.795 -5.286 7.803 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.802 -2.462 7.821 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.122 -2.714 8.249 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.658 -3.994 10.153 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.268 -4.371 9.572 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.540 -1.700 9.685 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.252 -1.856 10.863 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.618 -3.546 12.107 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.913 -3.336 10.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.283 -2.006 12.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.060 -0.995 11.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.805 -1.199 12.700 1.00 0.00 H new ATOM 259 N VAL A 21 -0.237 -4.749 6.458 1.00 0.00 N ATOM 260 CA VAL A 21 -1.373 -4.606 5.555 1.00 0.00 C ATOM 261 C VAL A 21 -2.480 -3.775 6.193 1.00 0.00 C ATOM 262 O VAL A 21 -2.608 -3.727 7.417 1.00 0.00 O ATOM 263 CB VAL A 21 -1.944 -5.978 5.150 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.007 -5.817 4.073 1.00 0.00 C ATOM 265 CG2 VAL A 21 -0.830 -6.900 4.677 1.00 0.00 C ATOM 0 H VAL A 21 -0.416 -5.338 7.271 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.007 -4.096 4.664 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.412 -6.430 6.025 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.399 -6.797 3.799 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.818 -5.195 4.452 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.567 -5.344 3.195 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.251 -7.865 4.395 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.331 -6.456 3.815 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.108 -7.041 5.481 1.00 0.00 H new ATOM 275 N PHE A 22 -3.280 -3.122 5.356 1.00 0.00 N ATOM 276 CA PHE A 22 -4.377 -2.292 5.838 1.00 0.00 C ATOM 277 C PHE A 22 -5.619 -2.475 4.971 1.00 0.00 C ATOM 278 O PHE A 22 -5.520 -2.769 3.780 1.00 0.00 O ATOM 279 CB PHE A 22 -3.963 -0.819 5.852 1.00 0.00 C ATOM 280 CG PHE A 22 -2.759 -0.543 6.705 1.00 0.00 C ATOM 281 CD1 PHE A 22 -1.504 -0.987 6.321 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.881 0.160 7.893 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.393 -0.734 7.104 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.775 0.416 8.680 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.529 -0.032 8.286 1.00 0.00 C ATOM 0 H PHE A 22 -3.189 -3.152 4.341 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.616 -2.604 6.855 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.756 -0.498 4.831 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.799 -0.218 6.212 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.392 -1.538 5.399 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.852 0.512 8.207 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.580 -1.085 6.792 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.884 0.966 9.603 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.337 0.166 8.901 1.00 0.00 H new ATOM 295 N ARG A 23 -6.789 -2.300 5.578 1.00 0.00 N ATOM 296 CA ARG A 23 -8.050 -2.447 4.862 1.00 0.00 C ATOM 297 C ARG A 23 -8.333 -1.220 4.001 1.00 0.00 C ATOM 298 O ARG A 23 -8.716 -1.341 2.836 1.00 0.00 O ATOM 299 CB ARG A 23 -9.198 -2.666 5.849 1.00 0.00 C ATOM 300 CG ARG A 23 -10.459 -3.219 5.205 1.00 0.00 C ATOM 301 CD ARG A 23 -11.644 -3.156 6.155 1.00 0.00 C ATOM 302 NE ARG A 23 -12.683 -4.119 5.799 1.00 0.00 N ATOM 303 CZ ARG A 23 -13.569 -4.598 6.665 1.00 0.00 C ATOM 304 NH1 ARG A 23 -13.543 -4.206 7.931 1.00 0.00 N ATOM 305 NH2 ARG A 23 -14.484 -5.471 6.265 1.00 0.00 N ATOM 0 H ARG A 23 -6.889 -2.056 6.563 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.969 -3.316 4.209 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.869 -3.351 6.630 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.434 -1.719 6.335 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.685 -2.653 4.301 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.290 -4.252 4.900 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.304 -3.349 7.172 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.063 -2.150 6.145 1.00 0.00 H new ATOM 0 HE ARG A 23 -12.731 -4.441 4.832 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.841 -3.535 8.243 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -14.225 -4.576 8.593 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -14.508 -5.775 5.292 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -15.164 -5.838 6.931 1.00 0.00 H new ATOM 319 N HIS A 24 -8.142 -0.039 4.580 1.00 0.00 N ATOM 320 CA HIS A 24 -8.376 1.211 3.865 1.00 0.00 C ATOM 321 C HIS A 24 -7.075 1.988 3.690 1.00 0.00 C ATOM 322 O HIS A 24 -6.194 1.944 4.547 1.00 0.00 O ATOM 323 CB HIS A 24 -9.399 2.067 4.613 1.00 0.00 C ATOM 324 CG HIS A 24 -10.191 2.970 3.720 1.00 0.00 C ATOM 325 ND1 HIS A 24 -9.906 4.310 3.560 1.00 0.00 N ATOM 326 CD2 HIS A 24 -11.264 2.720 2.934 1.00 0.00 C ATOM 327 CE1 HIS A 24 -10.770 4.844 2.716 1.00 0.00 C ATOM 328 NE2 HIS A 24 -11.605 3.900 2.321 1.00 0.00 N ATOM 0 H HIS A 24 -7.826 0.079 5.543 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.769 0.969 2.878 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.083 1.412 5.153 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.880 2.670 5.358 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.760 1.768 2.812 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.790 5.877 2.402 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.377 4.027 1.667 1.00 0.00 H new ATOM 336 N ASN A 25 -6.963 2.699 2.572 1.00 0.00 N ATOM 337 CA ASN A 25 -5.769 3.485 2.284 1.00 0.00 C ATOM 338 C ASN A 25 -5.550 4.554 3.351 1.00 0.00 C ATOM 339 O ASN A 25 -4.436 4.735 3.843 1.00 0.00 O ATOM 340 CB ASN A 25 -5.885 4.141 0.906 1.00 0.00 C ATOM 341 CG ASN A 25 -5.091 5.429 0.810 1.00 0.00 C ATOM 342 OD1 ASN A 25 -5.411 6.420 1.467 1.00 0.00 O ATOM 343 ND2 ASN A 25 -4.048 5.421 -0.012 1.00 0.00 N ATOM 0 H ASN A 25 -7.684 2.747 1.852 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.912 2.812 2.288 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.535 3.444 0.144 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.934 4.347 0.692 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.476 6.259 -0.118 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.819 4.577 -0.537 1.00 0.00 H new ATOM 350 N SER A 26 -6.621 5.258 3.704 1.00 0.00 N ATOM 351 CA SER A 26 -6.545 6.310 4.710 1.00 0.00 C ATOM 352 C SER A 26 -5.634 5.897 5.862 1.00 0.00 C ATOM 353 O SER A 26 -4.785 6.671 6.305 1.00 0.00 O ATOM 354 CB SER A 26 -7.942 6.636 5.243 1.00 0.00 C ATOM 355 OG SER A 26 -8.724 7.288 4.257 1.00 0.00 O ATOM 0 H SER A 26 -7.551 5.119 3.308 1.00 0.00 H new ATOM 0 HA SER A 26 -6.125 7.199 4.239 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.438 5.718 5.557 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.859 7.271 6.125 1.00 0.00 H new ATOM 0 HG SER A 26 -9.612 7.484 4.621 1.00 0.00 H new ATOM 361 N TYR A 27 -5.815 4.671 6.341 1.00 0.00 N ATOM 362 CA TYR A 27 -5.011 4.155 7.442 1.00 0.00 C ATOM 363 C TYR A 27 -3.561 3.955 7.012 1.00 0.00 C ATOM 364 O TYR A 27 -2.632 4.372 7.705 1.00 0.00 O ATOM 365 CB TYR A 27 -5.591 2.833 7.948 1.00 0.00 C ATOM 366 CG TYR A 27 -6.992 2.959 8.502 1.00 0.00 C ATOM 367 CD1 TYR A 27 -7.305 3.939 9.435 1.00 0.00 C ATOM 368 CD2 TYR A 27 -8.002 2.097 8.093 1.00 0.00 C ATOM 369 CE1 TYR A 27 -8.584 4.057 9.945 1.00 0.00 C ATOM 370 CE2 TYR A 27 -9.284 2.209 8.596 1.00 0.00 C ATOM 371 CZ TYR A 27 -9.570 3.190 9.523 1.00 0.00 C ATOM 372 OH TYR A 27 -10.845 3.305 10.027 1.00 0.00 O ATOM 0 H TYR A 27 -6.511 4.017 5.984 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.034 4.888 8.249 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.596 2.112 7.131 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.938 2.432 8.723 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.536 4.620 9.768 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.781 1.326 7.369 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -8.810 4.824 10.670 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.058 1.532 8.265 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.418 2.619 9.626 1.00 0.00 H new ATOM 382 N LEU A 28 -3.375 3.316 5.862 1.00 0.00 N ATOM 383 CA LEU A 28 -2.038 3.061 5.336 1.00 0.00 C ATOM 384 C LEU A 28 -1.247 4.359 5.208 1.00 0.00 C ATOM 385 O LEU A 28 -0.061 4.409 5.535 1.00 0.00 O ATOM 386 CB LEU A 28 -2.128 2.369 3.975 1.00 0.00 C ATOM 387 CG LEU A 28 -0.806 2.177 3.231 1.00 0.00 C ATOM 388 CD1 LEU A 28 0.115 1.250 4.010 1.00 0.00 C ATOM 389 CD2 LEU A 28 -1.055 1.633 1.832 1.00 0.00 C ATOM 0 H LEU A 28 -4.133 2.965 5.276 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.517 2.407 6.036 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.587 1.391 4.117 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.799 2.947 3.340 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.318 3.147 3.140 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.051 1.125 3.465 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.320 1.680 4.990 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.365 0.279 4.133 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.103 1.503 1.317 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.565 0.672 1.901 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.676 2.334 1.274 1.00 0.00 H new ATOM 401 N SER A 29 -1.911 5.407 4.733 1.00 0.00 N ATOM 402 CA SER A 29 -1.269 6.705 4.561 1.00 0.00 C ATOM 403 C SER A 29 -0.634 7.174 5.866 1.00 0.00 C ATOM 404 O SER A 29 0.512 7.625 5.884 1.00 0.00 O ATOM 405 CB SER A 29 -2.286 7.740 4.075 1.00 0.00 C ATOM 406 OG SER A 29 -1.650 8.961 3.738 1.00 0.00 O ATOM 0 H SER A 29 -2.894 5.383 4.460 1.00 0.00 H new ATOM 0 HA SER A 29 -0.484 6.598 3.813 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.818 7.352 3.207 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.030 7.916 4.852 1.00 0.00 H new ATOM 0 HG SER A 29 -2.321 9.605 3.429 1.00 0.00 H new ATOM 412 N ARG A 30 -1.386 7.065 6.956 1.00 0.00 N ATOM 413 CA ARG A 30 -0.897 7.479 8.266 1.00 0.00 C ATOM 414 C ARG A 30 0.258 6.592 8.720 1.00 0.00 C ATOM 415 O ARG A 30 1.222 7.069 9.320 1.00 0.00 O ATOM 416 CB ARG A 30 -2.028 7.428 9.295 1.00 0.00 C ATOM 417 CG ARG A 30 -3.018 8.575 9.169 1.00 0.00 C ATOM 418 CD ARG A 30 -4.372 8.210 9.757 1.00 0.00 C ATOM 419 NE ARG A 30 -4.458 8.540 11.177 1.00 0.00 N ATOM 420 CZ ARG A 30 -4.789 9.742 11.634 1.00 0.00 C ATOM 421 NH1 ARG A 30 -5.064 10.724 10.786 1.00 0.00 N ATOM 422 NH2 ARG A 30 -4.846 9.965 12.940 1.00 0.00 N ATOM 0 H ARG A 30 -2.336 6.694 6.958 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.535 8.504 8.184 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.563 6.484 9.188 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.598 7.439 10.296 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.624 9.454 9.678 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.136 8.841 8.119 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.157 8.737 9.214 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.551 7.143 9.621 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.252 7.807 11.855 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.021 10.557 9.781 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.318 11.647 11.139 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.635 9.212 13.596 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.100 10.889 13.289 1.00 0.00 H new ATOM 436 N HIS A 31 0.154 5.298 8.432 1.00 0.00 N ATOM 437 CA HIS A 31 1.190 4.344 8.810 1.00 0.00 C ATOM 438 C HIS A 31 2.493 4.635 8.071 1.00 0.00 C ATOM 439 O HIS A 31 3.534 4.848 8.692 1.00 0.00 O ATOM 440 CB HIS A 31 0.730 2.916 8.515 1.00 0.00 C ATOM 441 CG HIS A 31 1.860 1.950 8.331 1.00 0.00 C ATOM 442 ND1 HIS A 31 2.662 1.523 9.367 1.00 0.00 N ATOM 443 CD2 HIS A 31 2.318 1.325 7.221 1.00 0.00 C ATOM 444 CE1 HIS A 31 3.566 0.679 8.903 1.00 0.00 C ATOM 445 NE2 HIS A 31 3.378 0.541 7.603 1.00 0.00 N ATOM 0 H HIS A 31 -0.638 4.886 7.938 1.00 0.00 H new ATOM 0 HA HIS A 31 1.370 4.446 9.880 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.097 2.571 9.332 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.115 2.919 7.615 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.923 1.425 6.221 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.329 0.186 9.487 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.931 -0.052 6.984 1.00 0.00 H new ATOM 453 N GLN A 32 2.426 4.641 6.744 1.00 0.00 N ATOM 454 CA GLN A 32 3.601 4.904 5.922 1.00 0.00 C ATOM 455 C GLN A 32 4.440 6.031 6.515 1.00 0.00 C ATOM 456 O GLN A 32 5.643 6.116 6.272 1.00 0.00 O ATOM 457 CB GLN A 32 3.181 5.262 4.495 1.00 0.00 C ATOM 458 CG GLN A 32 2.810 4.055 3.649 1.00 0.00 C ATOM 459 CD GLN A 32 4.018 3.390 3.020 1.00 0.00 C ATOM 460 OE1 GLN A 32 4.989 3.065 3.704 1.00 0.00 O ATOM 461 NE2 GLN A 32 3.965 3.184 1.709 1.00 0.00 N ATOM 0 H GLN A 32 1.571 4.467 6.215 1.00 0.00 H new ATOM 0 HA GLN A 32 4.207 3.998 5.899 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.330 5.942 4.535 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.996 5.799 4.009 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.282 3.330 4.269 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.120 4.365 2.864 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.140 3.469 1.181 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.749 2.740 1.230 1.00 0.00 H new ATOM 470 N ARG A 33 3.796 6.893 7.295 1.00 0.00 N ATOM 471 CA ARG A 33 4.483 8.016 7.923 1.00 0.00 C ATOM 472 C ARG A 33 5.754 7.551 8.626 1.00 0.00 C ATOM 473 O ARG A 33 6.830 8.115 8.423 1.00 0.00 O ATOM 474 CB ARG A 33 3.559 8.712 8.924 1.00 0.00 C ATOM 475 CG ARG A 33 2.268 9.225 8.306 1.00 0.00 C ATOM 476 CD ARG A 33 2.456 10.601 7.686 1.00 0.00 C ATOM 477 NE ARG A 33 2.345 11.668 8.677 1.00 0.00 N ATOM 478 CZ ARG A 33 1.188 12.189 9.070 1.00 0.00 C ATOM 479 NH1 ARG A 33 0.049 11.743 8.558 1.00 0.00 N ATOM 480 NH2 ARG A 33 1.168 13.157 9.977 1.00 0.00 N ATOM 0 H ARG A 33 2.800 6.836 7.507 1.00 0.00 H new ATOM 0 HA ARG A 33 4.759 8.724 7.141 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.316 8.016 9.727 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.092 9.548 9.378 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.925 8.525 7.544 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.491 9.272 9.069 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.434 10.652 7.207 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.710 10.752 6.906 1.00 0.00 H new ATOM 0 HE ARG A 33 3.203 12.033 9.090 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.060 10.998 7.861 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.838 12.144 8.861 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.042 13.502 10.374 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.279 13.556 10.278 1.00 0.00 H new ATOM 494 N ILE A 34 5.623 6.520 9.454 1.00 0.00 N ATOM 495 CA ILE A 34 6.761 5.979 10.187 1.00 0.00 C ATOM 496 C ILE A 34 7.932 5.696 9.253 1.00 0.00 C ATOM 497 O ILE A 34 9.078 5.587 9.691 1.00 0.00 O ATOM 498 CB ILE A 34 6.387 4.684 10.932 1.00 0.00 C ATOM 499 CG1 ILE A 34 6.089 3.564 9.933 1.00 0.00 C ATOM 500 CG2 ILE A 34 5.192 4.922 11.842 1.00 0.00 C ATOM 501 CD1 ILE A 34 6.416 2.183 10.458 1.00 0.00 C ATOM 0 H ILE A 34 4.740 6.042 9.634 1.00 0.00 H new ATOM 0 HA ILE A 34 7.055 6.735 10.915 1.00 0.00 H new ATOM 0 HB ILE A 34 7.233 4.380 11.549 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.034 3.601 9.663 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.658 3.741 9.020 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.940 3.997 12.361 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.439 5.693 12.572 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.339 5.247 11.246 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.180 1.439 9.697 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.477 2.128 10.702 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.827 1.985 11.354 1.00 0.00 H new ATOM 513 N HIS A 35 7.637 5.578 7.962 1.00 0.00 N ATOM 514 CA HIS A 35 8.666 5.310 6.964 1.00 0.00 C ATOM 515 C HIS A 35 9.179 6.609 6.349 1.00 0.00 C ATOM 516 O HIS A 35 10.324 7.004 6.571 1.00 0.00 O ATOM 517 CB HIS A 35 8.118 4.395 5.868 1.00 0.00 C ATOM 518 CG HIS A 35 7.741 3.031 6.360 1.00 0.00 C ATOM 519 ND1 HIS A 35 8.625 1.974 6.398 1.00 0.00 N ATOM 520 CD2 HIS A 35 6.567 2.556 6.837 1.00 0.00 C ATOM 521 CE1 HIS A 35 8.011 0.906 6.875 1.00 0.00 C ATOM 522 NE2 HIS A 35 6.761 1.233 7.151 1.00 0.00 N ATOM 0 H HIS A 35 6.694 5.664 7.583 1.00 0.00 H new ATOM 0 HA HIS A 35 9.498 4.811 7.461 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.243 4.864 5.418 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.866 4.295 5.082 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.649 3.113 6.950 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.455 -0.068 7.015 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.055 0.605 7.535 1.00 0.00 H new