USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=8 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 15 CYS SG : rot 177:sc= -0.0412 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= -0.043 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.184 K(o=-2.9,f=-5.7) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.02! X(o=-2.9!,f=-2.7) 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 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 136:sc= -0.933 (180deg=-1.28) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 25 ASN : amide:sc= 0.396 X(o=0.4,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -1.12 K(o=-1.1,f=-6.2!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.346 -7.981 1.686 1.00 0.00 N ATOM 103 CA LYS A 11 -6.001 -6.766 1.217 1.00 0.00 C ATOM 104 C LYS A 11 -5.197 -6.113 0.097 1.00 0.00 C ATOM 105 O LYS A 11 -3.990 -6.318 -0.035 1.00 0.00 O ATOM 106 CB LYS A 11 -6.179 -5.779 2.373 1.00 0.00 C ATOM 107 CG LYS A 11 -7.341 -6.120 3.289 1.00 0.00 C ATOM 108 CD LYS A 11 -6.937 -7.128 4.351 1.00 0.00 C ATOM 109 CE LYS A 11 -8.125 -7.544 5.206 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.408 -6.555 6.282 1.00 0.00 N ATOM 0 HA LYS A 11 -6.981 -7.039 0.826 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.261 -5.750 2.960 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.329 -4.779 1.966 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.706 -5.212 3.768 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.165 -6.522 2.699 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.505 -8.008 3.874 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.163 -6.698 4.987 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.006 -7.655 4.574 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.928 -8.519 5.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.224 -6.875 6.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.577 -6.468 6.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.621 -5.630 5.856 1.00 0.00 H new ATOM 124 N PRO A 12 -5.879 -5.305 -0.729 1.00 0.00 N ATOM 125 CA PRO A 12 -5.248 -4.604 -1.851 1.00 0.00 C ATOM 126 C PRO A 12 -4.307 -3.497 -1.387 1.00 0.00 C ATOM 127 O PRO A 12 -3.620 -2.874 -2.196 1.00 0.00 O ATOM 128 CB PRO A 12 -6.436 -4.012 -2.613 1.00 0.00 C ATOM 129 CG PRO A 12 -7.510 -3.872 -1.590 1.00 0.00 C ATOM 130 CD PRO A 12 -7.319 -5.014 -0.631 1.00 0.00 C ATOM 0 HA PRO A 12 -4.629 -5.270 -2.452 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.182 -3.049 -3.055 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.748 -4.665 -3.428 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.437 -2.914 -1.076 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.497 -3.911 -2.052 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.605 -4.738 0.384 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.923 -5.878 -0.909 1.00 0.00 H new ATOM 138 N TYR A 13 -4.280 -3.259 -0.081 1.00 0.00 N ATOM 139 CA TYR A 13 -3.425 -2.225 0.490 1.00 0.00 C ATOM 140 C TYR A 13 -2.400 -2.832 1.444 1.00 0.00 C ATOM 141 O TYR A 13 -2.706 -3.123 2.601 1.00 0.00 O ATOM 142 CB TYR A 13 -4.269 -1.184 1.226 1.00 0.00 C ATOM 143 CG TYR A 13 -5.206 -0.415 0.322 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.790 0.749 -0.313 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.507 -0.851 0.104 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.642 1.455 -1.140 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.365 -0.152 -0.722 1.00 0.00 C ATOM 148 CZ TYR A 13 -6.929 1.000 -1.342 1.00 0.00 C ATOM 149 OH TYR A 13 -7.782 1.700 -2.164 1.00 0.00 O ATOM 0 H TYR A 13 -4.840 -3.768 0.603 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.892 -1.738 -0.327 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.852 -1.683 2.000 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.606 -0.481 1.730 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.783 1.108 -0.157 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.853 -1.752 0.589 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.303 2.358 -1.626 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.373 -0.506 -0.882 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.649 1.245 -2.199 1.00 0.00 H new ATOM 159 N LYS A 14 -1.181 -3.020 0.951 1.00 0.00 N ATOM 160 CA LYS A 14 -0.108 -3.590 1.757 1.00 0.00 C ATOM 161 C LYS A 14 1.139 -2.713 1.702 1.00 0.00 C ATOM 162 O LYS A 14 1.619 -2.366 0.622 1.00 0.00 O ATOM 163 CB LYS A 14 0.227 -5.002 1.272 1.00 0.00 C ATOM 164 CG LYS A 14 1.541 -5.537 1.816 1.00 0.00 C ATOM 165 CD LYS A 14 2.016 -6.749 1.034 1.00 0.00 C ATOM 166 CE LYS A 14 2.921 -7.636 1.876 1.00 0.00 C ATOM 167 NZ LYS A 14 2.873 -9.057 1.434 1.00 0.00 N ATOM 0 H LYS A 14 -0.911 -2.786 -0.004 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.451 -3.639 2.791 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.578 -5.677 1.562 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.267 -5.003 0.183 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.299 -4.755 1.773 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.419 -5.805 2.866 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.155 -7.324 0.694 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.552 -6.421 0.143 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.946 -7.271 1.814 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.622 -7.571 2.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.503 -9.628 2.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.900 -9.414 1.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.183 -9.123 0.443 1.00 0.00 H new ATOM 181 N CYS A 15 1.660 -2.359 2.871 1.00 0.00 N ATOM 182 CA CYS A 15 2.852 -1.524 2.957 1.00 0.00 C ATOM 183 C CYS A 15 4.052 -2.222 2.323 1.00 0.00 C ATOM 184 O CYS A 15 4.307 -3.397 2.582 1.00 0.00 O ATOM 185 CB CYS A 15 3.158 -1.183 4.417 1.00 0.00 C ATOM 186 SG CYS A 15 4.461 0.072 4.630 1.00 0.00 S ATOM 0 H CYS A 15 1.275 -2.638 3.774 1.00 0.00 H new ATOM 0 HA CYS A 15 2.659 -0.602 2.409 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.245 -0.828 4.895 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.457 -2.093 4.937 1.00 0.00 H new ATOM 0 HG CYS A 15 4.596 0.347 5.893 1.00 0.00 H new ATOM 191 N ASN A 16 4.784 -1.488 1.491 1.00 0.00 N ATOM 192 CA ASN A 16 5.957 -2.036 0.820 1.00 0.00 C ATOM 193 C ASN A 16 7.240 -1.590 1.515 1.00 0.00 C ATOM 194 O ASN A 16 8.335 -1.744 0.975 1.00 0.00 O ATOM 195 CB ASN A 16 5.981 -1.601 -0.647 1.00 0.00 C ATOM 196 CG ASN A 16 6.685 -2.607 -1.537 1.00 0.00 C ATOM 197 OD1 ASN A 16 6.136 -3.662 -1.854 1.00 0.00 O ATOM 198 ND2 ASN A 16 7.907 -2.284 -1.945 1.00 0.00 N ATOM 0 H ASN A 16 4.586 -0.513 1.266 1.00 0.00 H new ATOM 0 HA ASN A 16 5.897 -3.123 0.869 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.959 -1.462 -0.999 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.480 -0.636 -0.729 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.429 -2.922 -2.546 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.323 -1.398 -1.657 1.00 0.00 H new ATOM 205 N GLU A 17 7.095 -1.038 2.716 1.00 0.00 N ATOM 206 CA GLU A 17 8.242 -0.570 3.484 1.00 0.00 C ATOM 207 C GLU A 17 8.626 -1.582 4.560 1.00 0.00 C ATOM 208 O GLU A 17 9.806 -1.773 4.856 1.00 0.00 O ATOM 209 CB GLU A 17 7.935 0.784 4.128 1.00 0.00 C ATOM 210 CG GLU A 17 7.715 1.900 3.121 1.00 0.00 C ATOM 211 CD GLU A 17 9.011 2.397 2.509 1.00 0.00 C ATOM 212 OE1 GLU A 17 10.058 2.308 3.182 1.00 0.00 O ATOM 213 OE2 GLU A 17 8.976 2.874 1.355 1.00 0.00 O ATOM 0 H GLU A 17 6.195 -0.904 3.177 1.00 0.00 H new ATOM 0 HA GLU A 17 9.083 -0.456 2.800 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.046 0.687 4.751 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.758 1.058 4.788 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.056 1.545 2.329 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.206 2.731 3.610 1.00 0.00 H new ATOM 220 N CYS A 18 7.621 -2.227 5.143 1.00 0.00 N ATOM 221 CA CYS A 18 7.850 -3.218 6.187 1.00 0.00 C ATOM 222 C CYS A 18 7.130 -4.524 5.864 1.00 0.00 C ATOM 223 O CYS A 18 7.651 -5.611 6.113 1.00 0.00 O ATOM 224 CB CYS A 18 7.377 -2.683 7.540 1.00 0.00 C ATOM 225 SG CYS A 18 5.604 -2.269 7.597 1.00 0.00 S ATOM 0 H CYS A 18 6.639 -2.081 4.909 1.00 0.00 H new ATOM 0 HA CYS A 18 8.921 -3.416 6.237 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.590 -3.427 8.308 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.955 -1.793 7.789 1.00 0.00 H new ATOM 0 HG CYS A 18 5.301 -1.516 6.582 1.00 0.00 H new ATOM 230 N GLY A 19 5.928 -4.409 5.307 1.00 0.00 N ATOM 231 CA GLY A 19 5.156 -5.588 4.959 1.00 0.00 C ATOM 232 C GLY A 19 3.804 -5.618 5.642 1.00 0.00 C ATOM 233 O GLY A 19 3.141 -6.655 5.680 1.00 0.00 O ATOM 0 H GLY A 19 5.475 -3.521 5.091 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.015 -5.620 3.879 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.718 -6.481 5.233 1.00 0.00 H new ATOM 237 N LYS A 20 3.392 -4.478 6.186 1.00 0.00 N ATOM 238 CA LYS A 20 2.110 -4.376 6.873 1.00 0.00 C ATOM 239 C LYS A 20 0.954 -4.475 5.883 1.00 0.00 C ATOM 240 O LYS A 20 1.165 -4.605 4.677 1.00 0.00 O ATOM 241 CB LYS A 20 2.024 -3.056 7.643 1.00 0.00 C ATOM 242 CG LYS A 20 2.543 -3.148 9.067 1.00 0.00 C ATOM 243 CD LYS A 20 1.439 -3.524 10.040 1.00 0.00 C ATOM 244 CE LYS A 20 1.047 -4.987 9.900 1.00 0.00 C ATOM 245 NZ LYS A 20 2.227 -5.890 10.008 1.00 0.00 N ATOM 0 H LYS A 20 3.928 -3.611 6.164 1.00 0.00 H new ATOM 0 HA LYS A 20 2.036 -5.205 7.576 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.591 -2.295 7.107 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.986 -2.724 7.664 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.341 -3.889 9.117 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.977 -2.192 9.360 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.771 -3.331 11.060 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.567 -2.894 9.864 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.321 -5.244 10.671 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.558 -5.142 8.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.990 -6.700 10.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.489 -6.233 9.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.026 -5.369 10.421 1.00 0.00 H new ATOM 259 N VAL A 21 -0.269 -4.413 6.400 1.00 0.00 N ATOM 260 CA VAL A 21 -1.459 -4.494 5.562 1.00 0.00 C ATOM 261 C VAL A 21 -2.632 -3.758 6.199 1.00 0.00 C ATOM 262 O VAL A 21 -2.796 -3.768 7.420 1.00 0.00 O ATOM 263 CB VAL A 21 -1.865 -5.957 5.303 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.554 -6.089 3.953 1.00 0.00 C ATOM 265 CG2 VAL A 21 -0.650 -6.869 5.382 1.00 0.00 C ATOM 0 H VAL A 21 -0.461 -4.307 7.396 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.209 -4.020 4.613 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.571 -6.262 6.076 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.834 -7.129 3.787 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.448 -5.466 3.939 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.874 -5.766 3.164 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.955 -7.899 5.197 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.081 -6.567 4.632 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.204 -6.796 6.374 1.00 0.00 H new ATOM 275 N PHE A 22 -3.447 -3.119 5.366 1.00 0.00 N ATOM 276 CA PHE A 22 -4.605 -2.377 5.848 1.00 0.00 C ATOM 277 C PHE A 22 -5.782 -2.521 4.887 1.00 0.00 C ATOM 278 O PHE A 22 -5.623 -2.990 3.760 1.00 0.00 O ATOM 279 CB PHE A 22 -4.253 -0.898 6.022 1.00 0.00 C ATOM 280 CG PHE A 22 -2.984 -0.671 6.793 1.00 0.00 C ATOM 281 CD1 PHE A 22 -1.751 -0.905 6.208 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.025 -0.223 8.104 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.581 -0.697 6.914 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.859 -0.013 8.815 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.636 -0.251 8.220 1.00 0.00 C ATOM 0 H PHE A 22 -3.326 -3.100 4.353 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.894 -2.791 6.814 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.159 -0.437 5.039 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.074 -0.395 6.533 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.703 -1.254 5.187 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.979 -0.036 8.575 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.374 -0.883 6.445 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.904 0.337 9.836 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.276 -0.089 8.775 1.00 0.00 H new ATOM 295 N ARG A 23 -6.963 -2.115 5.342 1.00 0.00 N ATOM 296 CA ARG A 23 -8.167 -2.200 4.525 1.00 0.00 C ATOM 297 C ARG A 23 -8.314 -0.964 3.642 1.00 0.00 C ATOM 298 O ARG A 23 -8.418 -1.070 2.420 1.00 0.00 O ATOM 299 CB ARG A 23 -9.402 -2.356 5.414 1.00 0.00 C ATOM 300 CG ARG A 23 -10.605 -2.936 4.688 1.00 0.00 C ATOM 301 CD ARG A 23 -11.458 -1.845 4.062 1.00 0.00 C ATOM 302 NE ARG A 23 -12.730 -2.362 3.563 1.00 0.00 N ATOM 303 CZ ARG A 23 -13.629 -1.617 2.929 1.00 0.00 C ATOM 304 NH1 ARG A 23 -13.396 -0.329 2.718 1.00 0.00 N ATOM 305 NH2 ARG A 23 -14.762 -2.160 2.505 1.00 0.00 N ATOM 0 H ARG A 23 -7.111 -1.724 6.272 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.078 -3.075 3.882 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.153 -2.999 6.258 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.670 -1.382 5.823 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.267 -3.624 3.913 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -11.209 -3.515 5.387 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.648 -1.066 4.800 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.909 -1.381 3.243 1.00 0.00 H new ATOM 0 HE ARG A 23 -12.939 -3.349 3.709 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.525 0.092 3.043 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -14.087 0.241 2.231 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -14.944 -3.151 2.665 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -15.451 -1.587 2.018 1.00 0.00 H new ATOM 319 N HIS A 24 -8.323 0.207 4.271 1.00 0.00 N ATOM 320 CA HIS A 24 -8.457 1.464 3.543 1.00 0.00 C ATOM 321 C HIS A 24 -7.111 2.173 3.430 1.00 0.00 C ATOM 322 O HIS A 24 -6.296 2.127 4.350 1.00 0.00 O ATOM 323 CB HIS A 24 -9.470 2.375 4.238 1.00 0.00 C ATOM 324 CG HIS A 24 -10.195 3.291 3.301 1.00 0.00 C ATOM 325 ND1 HIS A 24 -9.998 4.655 3.279 1.00 0.00 N ATOM 326 CD2 HIS A 24 -11.119 3.030 2.346 1.00 0.00 C ATOM 327 CE1 HIS A 24 -10.771 5.195 2.354 1.00 0.00 C ATOM 328 NE2 HIS A 24 -11.461 4.230 1.773 1.00 0.00 N ATOM 0 H HIS A 24 -8.239 0.312 5.282 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.813 1.237 2.538 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.198 1.759 4.766 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.953 2.972 4.989 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.513 2.059 2.084 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.829 6.246 2.114 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.138 4.356 1.021 1.00 0.00 H new ATOM 336 N ASN A 25 -6.886 2.828 2.296 1.00 0.00 N ATOM 337 CA ASN A 25 -5.638 3.545 2.062 1.00 0.00 C ATOM 338 C ASN A 25 -5.335 4.500 3.213 1.00 0.00 C ATOM 339 O ASN A 25 -4.235 4.493 3.766 1.00 0.00 O ATOM 340 CB ASN A 25 -5.711 4.323 0.746 1.00 0.00 C ATOM 341 CG ASN A 25 -4.360 4.866 0.320 1.00 0.00 C ATOM 342 OD1 ASN A 25 -4.046 6.033 0.554 1.00 0.00 O ATOM 343 ND2 ASN A 25 -3.555 4.019 -0.311 1.00 0.00 N ATOM 0 H ASN A 25 -7.552 2.877 1.525 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.834 2.812 1.999 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -6.101 3.672 -0.037 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.414 5.149 0.854 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.634 4.327 -0.623 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.858 3.060 -0.483 1.00 0.00 H new ATOM 350 N SER A 26 -6.320 5.319 3.570 1.00 0.00 N ATOM 351 CA SER A 26 -6.158 6.281 4.654 1.00 0.00 C ATOM 352 C SER A 26 -5.305 5.698 5.776 1.00 0.00 C ATOM 353 O SER A 26 -4.260 6.246 6.126 1.00 0.00 O ATOM 354 CB SER A 26 -7.525 6.699 5.200 1.00 0.00 C ATOM 355 OG SER A 26 -7.392 7.392 6.429 1.00 0.00 O ATOM 0 H SER A 26 -7.238 5.335 3.125 1.00 0.00 H new ATOM 0 HA SER A 26 -5.650 7.159 4.255 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.032 7.334 4.473 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.149 5.817 5.342 1.00 0.00 H new ATOM 0 HG SER A 26 -8.279 7.650 6.757 1.00 0.00 H new ATOM 361 N TYR A 27 -5.759 4.582 6.336 1.00 0.00 N ATOM 362 CA TYR A 27 -5.040 3.925 7.421 1.00 0.00 C ATOM 363 C TYR A 27 -3.600 3.624 7.017 1.00 0.00 C ATOM 364 O TYR A 27 -2.670 3.809 7.803 1.00 0.00 O ATOM 365 CB TYR A 27 -5.750 2.630 7.820 1.00 0.00 C ATOM 366 CG TYR A 27 -7.201 2.826 8.198 1.00 0.00 C ATOM 367 CD1 TYR A 27 -7.554 3.594 9.301 1.00 0.00 C ATOM 368 CD2 TYR A 27 -8.218 2.245 7.451 1.00 0.00 C ATOM 369 CE1 TYR A 27 -8.878 3.775 9.650 1.00 0.00 C ATOM 370 CE2 TYR A 27 -9.545 2.422 7.792 1.00 0.00 C ATOM 371 CZ TYR A 27 -9.870 3.188 8.892 1.00 0.00 C ATOM 372 OH TYR A 27 -11.190 3.367 9.236 1.00 0.00 O ATOM 0 H TYR A 27 -6.621 4.114 6.057 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.025 4.602 8.275 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.691 1.924 6.992 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.222 2.180 8.661 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.780 4.057 9.895 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.967 1.645 6.589 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.135 4.373 10.512 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.324 1.963 7.201 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.762 2.889 8.600 1.00 0.00 H new ATOM 382 N LEU A 28 -3.423 3.161 5.784 1.00 0.00 N ATOM 383 CA LEU A 28 -2.096 2.836 5.273 1.00 0.00 C ATOM 384 C LEU A 28 -1.226 4.085 5.179 1.00 0.00 C ATOM 385 O LEU A 28 -0.014 4.027 5.382 1.00 0.00 O ATOM 386 CB LEU A 28 -2.206 2.173 3.898 1.00 0.00 C ATOM 387 CG LEU A 28 -0.933 2.166 3.052 1.00 0.00 C ATOM 388 CD1 LEU A 28 0.094 1.212 3.642 1.00 0.00 C ATOM 389 CD2 LEU A 28 -1.250 1.788 1.613 1.00 0.00 C ATOM 0 H LEU A 28 -4.181 3.002 5.120 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.627 2.141 5.969 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.530 1.142 4.039 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.990 2.679 3.335 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.511 3.171 3.057 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.994 1.220 3.027 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.344 1.528 4.655 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.319 0.204 3.668 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.332 1.788 1.026 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.696 0.794 1.588 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.950 2.511 1.193 1.00 0.00 H new ATOM 401 N SER A 29 -1.855 5.216 4.872 1.00 0.00 N ATOM 402 CA SER A 29 -1.138 6.480 4.751 1.00 0.00 C ATOM 403 C SER A 29 -0.568 6.913 6.098 1.00 0.00 C ATOM 404 O SER A 29 0.626 7.190 6.218 1.00 0.00 O ATOM 405 CB SER A 29 -2.067 7.566 4.205 1.00 0.00 C ATOM 406 OG SER A 29 -1.385 8.802 4.075 1.00 0.00 O ATOM 0 H SER A 29 -2.859 5.282 4.703 1.00 0.00 H new ATOM 0 HA SER A 29 -0.311 6.335 4.056 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.459 7.260 3.235 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.921 7.687 4.871 1.00 0.00 H new ATOM 0 HG SER A 29 -2.000 9.479 3.723 1.00 0.00 H new ATOM 412 N ARG A 30 -1.429 6.968 7.108 1.00 0.00 N ATOM 413 CA ARG A 30 -1.012 7.368 8.447 1.00 0.00 C ATOM 414 C ARG A 30 0.094 6.455 8.967 1.00 0.00 C ATOM 415 O ARG A 30 0.747 6.760 9.966 1.00 0.00 O ATOM 416 CB ARG A 30 -2.205 7.340 9.405 1.00 0.00 C ATOM 417 CG ARG A 30 -3.109 8.556 9.288 1.00 0.00 C ATOM 418 CD ARG A 30 -4.208 8.537 10.339 1.00 0.00 C ATOM 419 NE ARG A 30 -5.366 9.329 9.934 1.00 0.00 N ATOM 420 CZ ARG A 30 -6.496 9.388 10.631 1.00 0.00 C ATOM 421 NH1 ARG A 30 -6.618 8.705 11.761 1.00 0.00 N ATOM 422 NH2 ARG A 30 -7.506 10.131 10.198 1.00 0.00 N ATOM 0 H ARG A 30 -2.420 6.741 7.025 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.623 8.385 8.391 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.792 6.442 9.214 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.837 7.269 10.428 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.515 9.464 9.397 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.555 8.585 8.294 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.518 7.508 10.521 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.816 8.923 11.280 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.304 9.866 9.069 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.844 8.133 12.097 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.486 8.752 12.294 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.416 10.658 9.329 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.373 10.175 10.734 1.00 0.00 H new ATOM 436 N HIS A 31 0.299 5.333 8.284 1.00 0.00 N ATOM 437 CA HIS A 31 1.326 4.376 8.677 1.00 0.00 C ATOM 438 C HIS A 31 2.648 4.679 7.978 1.00 0.00 C ATOM 439 O HIS A 31 3.667 4.903 8.630 1.00 0.00 O ATOM 440 CB HIS A 31 0.877 2.951 8.350 1.00 0.00 C ATOM 441 CG HIS A 31 2.000 1.959 8.329 1.00 0.00 C ATOM 442 ND1 HIS A 31 2.641 1.525 9.470 1.00 0.00 N ATOM 443 CD2 HIS A 31 2.593 1.315 7.297 1.00 0.00 C ATOM 444 CE1 HIS A 31 3.581 0.658 9.141 1.00 0.00 C ATOM 445 NE2 HIS A 31 3.573 0.513 7.828 1.00 0.00 N ATOM 0 H HIS A 31 -0.233 5.065 7.456 1.00 0.00 H new ATOM 0 HA HIS A 31 1.476 4.464 9.753 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.137 2.634 9.085 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.383 2.948 7.379 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.423 1.827 10.420 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.342 1.413 6.251 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.244 0.153 9.828 1.00 0.00 H new ATOM 453 N GLN A 32 2.621 4.682 6.649 1.00 0.00 N ATOM 454 CA GLN A 32 3.818 4.956 5.863 1.00 0.00 C ATOM 455 C GLN A 32 4.649 6.063 6.503 1.00 0.00 C ATOM 456 O GLN A 32 5.862 6.134 6.308 1.00 0.00 O ATOM 457 CB GLN A 32 3.437 5.350 4.435 1.00 0.00 C ATOM 458 CG GLN A 32 2.875 4.199 3.616 1.00 0.00 C ATOM 459 CD GLN A 32 3.957 3.384 2.936 1.00 0.00 C ATOM 460 OE1 GLN A 32 5.122 3.422 3.335 1.00 0.00 O ATOM 461 NE2 GLN A 32 3.578 2.640 1.903 1.00 0.00 N ATOM 0 H GLN A 32 1.785 4.498 6.095 1.00 0.00 H new ATOM 0 HA GLN A 32 4.418 4.047 5.834 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.700 6.152 4.473 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.317 5.749 3.930 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.289 3.548 4.265 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.194 4.593 2.862 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.602 2.639 1.606 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.263 2.070 1.406 1.00 0.00 H new ATOM 470 N ARG A 33 3.987 6.926 7.268 1.00 0.00 N ATOM 471 CA ARG A 33 4.665 8.031 7.936 1.00 0.00 C ATOM 472 C ARG A 33 5.903 7.539 8.680 1.00 0.00 C ATOM 473 O ARG A 33 6.999 8.071 8.500 1.00 0.00 O ATOM 474 CB ARG A 33 3.713 8.725 8.912 1.00 0.00 C ATOM 475 CG ARG A 33 2.337 9.000 8.328 1.00 0.00 C ATOM 476 CD ARG A 33 1.702 10.233 8.953 1.00 0.00 C ATOM 477 NE ARG A 33 1.045 9.927 10.221 1.00 0.00 N ATOM 478 CZ ARG A 33 0.793 10.835 11.156 1.00 0.00 C ATOM 479 NH1 ARG A 33 1.140 12.101 10.967 1.00 0.00 N ATOM 480 NH2 ARG A 33 0.191 10.479 12.284 1.00 0.00 N ATOM 0 H ARG A 33 2.983 6.881 7.440 1.00 0.00 H new ATOM 0 HA ARG A 33 4.979 8.745 7.175 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.604 8.106 9.802 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.158 9.667 9.232 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.419 9.139 7.250 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.693 8.136 8.490 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.467 10.992 9.115 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.974 10.657 8.261 1.00 0.00 H new ATOM 0 HE ARG A 33 0.764 8.962 10.398 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.602 12.379 10.101 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.945 12.796 11.687 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.079 9.507 12.433 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.002 11.178 13.002 1.00 0.00 H new ATOM 494 N ILE A 34 5.720 6.522 9.515 1.00 0.00 N ATOM 495 CA ILE A 34 6.822 5.959 10.286 1.00 0.00 C ATOM 496 C ILE A 34 8.005 5.618 9.385 1.00 0.00 C ATOM 497 O ILE A 34 9.127 5.437 9.858 1.00 0.00 O ATOM 498 CB ILE A 34 6.388 4.692 11.046 1.00 0.00 C ATOM 499 CG1 ILE A 34 6.073 3.563 10.061 1.00 0.00 C ATOM 500 CG2 ILE A 34 5.182 4.988 11.924 1.00 0.00 C ATOM 501 CD1 ILE A 34 6.339 2.183 10.620 1.00 0.00 C ATOM 0 H ILE A 34 4.819 6.071 9.675 1.00 0.00 H new ATOM 0 HA ILE A 34 7.124 6.719 11.007 1.00 0.00 H new ATOM 0 HB ILE A 34 7.209 4.371 11.687 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.026 3.631 9.765 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.669 3.702 9.159 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.887 4.083 12.455 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.439 5.764 12.645 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.354 5.330 11.302 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.094 1.433 9.868 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.392 2.096 10.890 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.723 2.024 11.505 1.00 0.00 H new ATOM 513 N HIS A 35 7.746 5.534 8.084 1.00 0.00 N ATOM 514 CA HIS A 35 8.790 5.218 7.116 1.00 0.00 C ATOM 515 C HIS A 35 9.307 6.485 6.441 1.00 0.00 C ATOM 516 O HIS A 35 10.515 6.709 6.359 1.00 0.00 O ATOM 517 CB HIS A 35 8.259 4.245 6.062 1.00 0.00 C ATOM 518 CG HIS A 35 7.830 2.926 6.627 1.00 0.00 C ATOM 519 ND1 HIS A 35 8.647 2.142 7.413 1.00 0.00 N ATOM 520 CD2 HIS A 35 6.659 2.255 6.518 1.00 0.00 C ATOM 521 CE1 HIS A 35 7.999 1.045 7.761 1.00 0.00 C ATOM 522 NE2 HIS A 35 6.790 1.089 7.231 1.00 0.00 N ATOM 0 H HIS A 35 6.823 5.680 7.676 1.00 0.00 H new ATOM 0 HA HIS A 35 9.617 4.749 7.650 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.414 4.704 5.549 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.033 4.076 5.313 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.785 2.577 5.972 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.391 0.247 8.375 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.071 0.373 7.335 1.00 0.00 H new