USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 203 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot 20:sc= -0.82 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= 0.301 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.191 K(o=-7,f=-10) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -6.63! C(o=-7!,f=-7!) USER MOD Set 2.1: A 24 GLN : amide:sc= 0 X(o=-0.06,f=0.091) USER MOD Set 2.2: A 27 HIS : no HD1:sc= -0.0596 X(o=-0.06,f=0.091) 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+ -152:sc= 0 (180deg=-0.339) USER MOD Single : A 16 ASN : amide:sc= -0.184 K(o=-0.18,f=-1.9!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.135 USER MOD Single : A 25 ASN : amide:sc= -1.68 X(o=-1.7,f=-1.5) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.541 -10.605 1.446 1.00 0.00 N ATOM 103 CA LYS A 11 -6.210 -9.349 1.129 1.00 0.00 C ATOM 104 C LYS A 11 -5.752 -8.813 -0.223 1.00 0.00 C ATOM 105 O LYS A 11 -4.562 -8.800 -0.542 1.00 0.00 O ATOM 106 CB LYS A 11 -5.935 -8.312 2.220 1.00 0.00 C ATOM 107 CG LYS A 11 -6.918 -7.154 2.221 1.00 0.00 C ATOM 108 CD LYS A 11 -8.295 -7.592 2.692 1.00 0.00 C ATOM 109 CE LYS A 11 -9.332 -6.500 2.475 1.00 0.00 C ATOM 110 NZ LYS A 11 -10.721 -7.024 2.589 1.00 0.00 N ATOM 0 HA LYS A 11 -7.282 -9.541 1.079 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.965 -8.804 3.192 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.926 -7.921 2.091 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.546 -6.360 2.869 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.992 -6.737 1.217 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.595 -8.492 2.155 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.254 -7.851 3.750 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.182 -5.706 3.207 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.191 -6.056 1.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.398 -6.250 2.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.873 -7.764 1.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.864 -7.425 3.538 1.00 0.00 H new ATOM 124 N PRO A 12 -6.715 -8.360 -1.039 1.00 0.00 N ATOM 125 CA PRO A 12 -6.433 -7.813 -2.369 1.00 0.00 C ATOM 126 C PRO A 12 -5.719 -6.467 -2.304 1.00 0.00 C ATOM 127 O PRO A 12 -5.333 -5.908 -3.330 1.00 0.00 O ATOM 128 CB PRO A 12 -7.824 -7.651 -2.988 1.00 0.00 C ATOM 129 CG PRO A 12 -8.742 -7.504 -1.823 1.00 0.00 C ATOM 130 CD PRO A 12 -8.154 -8.345 -0.724 1.00 0.00 C ATOM 0 HA PRO A 12 -5.768 -8.459 -2.942 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.868 -6.778 -3.640 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.090 -8.516 -3.595 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.820 -6.461 -1.517 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.748 -7.839 -2.075 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.346 -7.914 0.259 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.575 -9.351 -0.718 1.00 0.00 H new ATOM 138 N TYR A 13 -5.547 -5.953 -1.091 1.00 0.00 N ATOM 139 CA TYR A 13 -4.880 -4.671 -0.892 1.00 0.00 C ATOM 140 C TYR A 13 -3.640 -4.832 -0.019 1.00 0.00 C ATOM 141 O TYR A 13 -3.703 -4.697 1.203 1.00 0.00 O ATOM 142 CB TYR A 13 -5.841 -3.667 -0.253 1.00 0.00 C ATOM 143 CG TYR A 13 -6.754 -2.985 -1.247 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.517 -3.726 -2.141 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.854 -1.600 -1.291 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.352 -3.107 -3.051 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.688 -0.973 -2.197 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.434 -1.731 -3.075 1.00 0.00 C ATOM 149 OH TYR A 13 -9.265 -1.110 -3.979 1.00 0.00 O ATOM 0 H TYR A 13 -5.860 -6.404 -0.231 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.569 -4.296 -1.867 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.448 -4.182 0.492 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.263 -2.909 0.276 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.456 -4.804 -2.124 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.270 -1.003 -0.606 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.937 -3.698 -3.740 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.755 0.105 -2.217 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.207 -0.139 -3.863 1.00 0.00 H new ATOM 159 N LYS A 14 -2.510 -5.122 -0.656 1.00 0.00 N ATOM 160 CA LYS A 14 -1.252 -5.300 0.060 1.00 0.00 C ATOM 161 C LYS A 14 -0.169 -4.389 -0.509 1.00 0.00 C ATOM 162 O LYS A 14 -0.203 -4.026 -1.685 1.00 0.00 O ATOM 163 CB LYS A 14 -0.799 -6.759 -0.019 1.00 0.00 C ATOM 164 CG LYS A 14 0.283 -7.115 0.987 1.00 0.00 C ATOM 165 CD LYS A 14 0.367 -8.616 1.207 1.00 0.00 C ATOM 166 CE LYS A 14 1.165 -9.298 0.106 1.00 0.00 C ATOM 167 NZ LYS A 14 0.299 -9.708 -1.034 1.00 0.00 N ATOM 0 H LYS A 14 -2.440 -5.239 -1.667 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.416 -5.033 1.104 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.660 -7.407 0.142 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.430 -6.962 -1.024 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.245 -6.744 0.635 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.077 -6.618 1.935 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.831 -8.818 2.172 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.638 -9.036 1.243 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.941 -8.622 -0.252 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.669 -10.175 0.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.717 -10.534 -1.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.647 -9.954 -0.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.222 -8.923 -1.711 1.00 0.00 H new ATOM 181 N CYS A 15 0.793 -4.023 0.332 1.00 0.00 N ATOM 182 CA CYS A 15 1.887 -3.156 -0.087 1.00 0.00 C ATOM 183 C CYS A 15 2.986 -3.961 -0.775 1.00 0.00 C ATOM 184 O CYS A 15 3.662 -4.773 -0.145 1.00 0.00 O ATOM 185 CB CYS A 15 2.464 -2.410 1.118 1.00 0.00 C ATOM 186 SG CYS A 15 3.644 -1.092 0.681 1.00 0.00 S ATOM 0 H CYS A 15 0.837 -4.314 1.309 1.00 0.00 H new ATOM 0 HA CYS A 15 1.492 -2.432 -0.799 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.644 -1.974 1.689 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.962 -3.127 1.771 1.00 0.00 H new ATOM 0 HG CYS A 15 3.469 -0.747 -0.560 1.00 0.00 H new ATOM 191 N ASN A 16 3.158 -3.728 -2.072 1.00 0.00 N ATOM 192 CA ASN A 16 4.175 -4.431 -2.846 1.00 0.00 C ATOM 193 C ASN A 16 5.576 -4.007 -2.416 1.00 0.00 C ATOM 194 O ASN A 16 6.557 -4.692 -2.704 1.00 0.00 O ATOM 195 CB ASN A 16 3.985 -4.161 -4.340 1.00 0.00 C ATOM 196 CG ASN A 16 4.511 -5.291 -5.204 1.00 0.00 C ATOM 197 OD1 ASN A 16 4.649 -6.425 -4.745 1.00 0.00 O ATOM 198 ND2 ASN A 16 4.808 -4.986 -6.461 1.00 0.00 N ATOM 0 H ASN A 16 2.607 -3.058 -2.609 1.00 0.00 H new ATOM 0 HA ASN A 16 4.064 -5.499 -2.659 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.925 -4.012 -4.547 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.495 -3.236 -4.607 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.166 -5.705 -7.089 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.678 -4.032 -6.799 1.00 0.00 H new ATOM 205 N GLU A 17 5.660 -2.875 -1.725 1.00 0.00 N ATOM 206 CA GLU A 17 6.941 -2.361 -1.255 1.00 0.00 C ATOM 207 C GLU A 17 7.520 -3.258 -0.165 1.00 0.00 C ATOM 208 O GLU A 17 8.665 -3.704 -0.255 1.00 0.00 O ATOM 209 CB GLU A 17 6.780 -0.935 -0.725 1.00 0.00 C ATOM 210 CG GLU A 17 6.026 -0.015 -1.671 1.00 0.00 C ATOM 211 CD GLU A 17 6.893 0.487 -2.810 1.00 0.00 C ATOM 212 OE1 GLU A 17 7.889 -0.188 -3.141 1.00 0.00 O ATOM 213 OE2 GLU A 17 6.574 1.557 -3.370 1.00 0.00 O ATOM 0 H GLU A 17 4.857 -2.297 -1.478 1.00 0.00 H new ATOM 0 HA GLU A 17 7.631 -2.352 -2.099 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.256 -0.969 0.230 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.767 -0.514 -0.533 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.166 -0.546 -2.080 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.638 0.836 -1.112 1.00 0.00 H new ATOM 220 N CYS A 18 6.722 -3.518 0.865 1.00 0.00 N ATOM 221 CA CYS A 18 7.154 -4.360 1.974 1.00 0.00 C ATOM 222 C CYS A 18 6.304 -5.625 2.060 1.00 0.00 C ATOM 223 O CYS A 18 6.830 -6.733 2.152 1.00 0.00 O ATOM 224 CB CYS A 18 7.071 -3.587 3.292 1.00 0.00 C ATOM 225 SG CYS A 18 5.438 -2.848 3.619 1.00 0.00 S ATOM 0 H CYS A 18 5.772 -3.157 0.955 1.00 0.00 H new ATOM 0 HA CYS A 18 8.189 -4.650 1.795 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.324 -4.259 4.112 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.821 -2.796 3.285 1.00 0.00 H new ATOM 0 HG CYS A 18 5.001 -2.266 2.542 1.00 0.00 H new ATOM 230 N GLY A 19 4.987 -5.449 2.027 1.00 0.00 N ATOM 231 CA GLY A 19 4.085 -6.584 2.102 1.00 0.00 C ATOM 232 C GLY A 19 3.125 -6.486 3.270 1.00 0.00 C ATOM 233 O GLY A 19 3.108 -7.353 4.145 1.00 0.00 O ATOM 0 H GLY A 19 4.528 -4.541 1.950 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.517 -6.655 1.174 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.667 -7.501 2.190 1.00 0.00 H new ATOM 237 N LYS A 20 2.323 -5.426 3.288 1.00 0.00 N ATOM 238 CA LYS A 20 1.355 -5.216 4.358 1.00 0.00 C ATOM 239 C LYS A 20 -0.054 -5.066 3.795 1.00 0.00 C ATOM 240 O LYS A 20 -0.285 -4.284 2.873 1.00 0.00 O ATOM 241 CB LYS A 20 1.726 -3.975 5.172 1.00 0.00 C ATOM 242 CG LYS A 20 1.215 -4.011 6.603 1.00 0.00 C ATOM 243 CD LYS A 20 1.769 -2.857 7.421 1.00 0.00 C ATOM 244 CE LYS A 20 0.984 -2.659 8.709 1.00 0.00 C ATOM 245 NZ LYS A 20 1.522 -1.533 9.520 1.00 0.00 N ATOM 0 H LYS A 20 2.325 -4.699 2.573 1.00 0.00 H new ATOM 0 HA LYS A 20 1.375 -6.090 5.010 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.811 -3.870 5.185 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.326 -3.091 4.674 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.126 -3.968 6.603 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.497 -4.956 7.067 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.816 -3.047 7.657 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.737 -1.942 6.830 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.062 -2.467 8.471 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.014 -3.576 9.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.960 -1.431 10.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.513 -1.727 9.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.470 -0.652 8.969 1.00 0.00 H new ATOM 259 N VAL A 21 -0.995 -5.820 4.356 1.00 0.00 N ATOM 260 CA VAL A 21 -2.382 -5.768 3.912 1.00 0.00 C ATOM 261 C VAL A 21 -3.188 -4.774 4.740 1.00 0.00 C ATOM 262 O VAL A 21 -2.818 -4.445 5.868 1.00 0.00 O ATOM 263 CB VAL A 21 -3.051 -7.153 3.998 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.440 -8.105 2.981 1.00 0.00 C ATOM 265 CG2 VAL A 21 -2.931 -7.715 5.407 1.00 0.00 C ATOM 0 H VAL A 21 -0.821 -6.474 5.119 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.369 -5.443 2.872 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.110 -7.042 3.765 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.925 -9.078 3.056 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.583 -7.705 1.977 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.374 -8.215 3.180 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.409 -8.694 5.450 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.878 -7.813 5.671 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.420 -7.041 6.110 1.00 0.00 H new ATOM 275 N PHE A 22 -4.292 -4.298 4.174 1.00 0.00 N ATOM 276 CA PHE A 22 -5.152 -3.340 4.860 1.00 0.00 C ATOM 277 C PHE A 22 -6.616 -3.565 4.495 1.00 0.00 C ATOM 278 O PHE A 22 -6.931 -4.325 3.579 1.00 0.00 O ATOM 279 CB PHE A 22 -4.740 -1.910 4.507 1.00 0.00 C ATOM 280 CG PHE A 22 -3.297 -1.611 4.800 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.300 -2.028 3.932 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.938 -0.915 5.942 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.972 -1.755 4.200 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.612 -0.639 6.215 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.627 -1.059 5.342 1.00 0.00 C ATOM 0 H PHE A 22 -4.613 -4.560 3.242 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.037 -3.489 5.934 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.931 -1.737 3.448 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.367 -1.212 5.062 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.564 -2.572 3.037 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.704 -0.584 6.628 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.204 -2.086 3.517 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.346 -0.096 7.110 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.410 -0.844 5.552 1.00 0.00 H new ATOM 295 N THR A 23 -7.509 -2.899 5.221 1.00 0.00 N ATOM 296 CA THR A 23 -8.940 -3.026 4.976 1.00 0.00 C ATOM 297 C THR A 23 -9.432 -1.950 4.014 1.00 0.00 C ATOM 298 O THR A 23 -10.155 -2.240 3.062 1.00 0.00 O ATOM 299 CB THR A 23 -9.745 -2.933 6.286 1.00 0.00 C ATOM 300 OG1 THR A 23 -9.563 -1.644 6.882 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.313 -4.015 7.265 1.00 0.00 C ATOM 0 H THR A 23 -7.266 -2.266 5.983 1.00 0.00 H new ATOM 0 HA THR A 23 -9.097 -4.008 4.530 1.00 0.00 H new ATOM 0 HB THR A 23 -10.799 -3.079 6.050 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.079 -1.592 7.713 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.895 -3.929 8.182 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.480 -4.996 6.820 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.254 -3.896 7.495 1.00 0.00 H new ATOM 309 N GLN A 24 -9.033 -0.708 4.270 1.00 0.00 N ATOM 310 CA GLN A 24 -9.434 0.411 3.425 1.00 0.00 C ATOM 311 C GLN A 24 -8.297 0.827 2.497 1.00 0.00 C ATOM 312 O GLN A 24 -7.123 0.657 2.823 1.00 0.00 O ATOM 313 CB GLN A 24 -9.865 1.599 4.287 1.00 0.00 C ATOM 314 CG GLN A 24 -10.400 2.772 3.482 1.00 0.00 C ATOM 315 CD GLN A 24 -11.133 3.784 4.341 1.00 0.00 C ATOM 316 OE1 GLN A 24 -10.581 4.309 5.308 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.383 4.062 3.991 1.00 0.00 N ATOM 0 H GLN A 24 -8.433 -0.452 5.054 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.278 0.089 2.814 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.632 1.270 4.987 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.014 1.934 4.881 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.572 3.265 2.972 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.074 2.401 2.710 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.800 3.603 3.182 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.926 4.735 4.532 1.00 0.00 H new ATOM 326 N ASN A 25 -8.655 1.371 1.338 1.00 0.00 N ATOM 327 CA ASN A 25 -7.665 1.810 0.362 1.00 0.00 C ATOM 328 C ASN A 25 -6.829 2.960 0.914 1.00 0.00 C ATOM 329 O ASN A 25 -5.599 2.929 0.861 1.00 0.00 O ATOM 330 CB ASN A 25 -8.353 2.242 -0.935 1.00 0.00 C ATOM 331 CG ASN A 25 -9.248 3.450 -0.740 1.00 0.00 C ATOM 332 OD1 ASN A 25 -10.405 3.321 -0.338 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.716 4.633 -1.024 1.00 0.00 N ATOM 0 H ASN A 25 -9.623 1.518 1.052 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.002 0.971 0.152 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.596 2.471 -1.685 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.945 1.413 -1.322 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.270 5.482 -0.912 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.753 4.693 -1.354 1.00 0.00 H new ATOM 340 N SER A 26 -7.505 3.974 1.446 1.00 0.00 N ATOM 341 CA SER A 26 -6.825 5.136 2.005 1.00 0.00 C ATOM 342 C SER A 26 -5.826 4.716 3.079 1.00 0.00 C ATOM 343 O SER A 26 -4.836 5.405 3.327 1.00 0.00 O ATOM 344 CB SER A 26 -7.843 6.114 2.595 1.00 0.00 C ATOM 345 OG SER A 26 -7.196 7.192 3.248 1.00 0.00 O ATOM 0 H SER A 26 -8.523 4.014 1.501 1.00 0.00 H new ATOM 0 HA SER A 26 -6.281 5.630 1.200 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.485 6.498 1.802 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.487 5.591 3.302 1.00 0.00 H new ATOM 0 HG SER A 26 -7.868 7.803 3.615 1.00 0.00 H new ATOM 351 N HIS A 27 -6.093 3.580 3.715 1.00 0.00 N ATOM 352 CA HIS A 27 -5.218 3.066 4.763 1.00 0.00 C ATOM 353 C HIS A 27 -3.915 2.538 4.172 1.00 0.00 C ATOM 354 O HIS A 27 -2.845 2.691 4.764 1.00 0.00 O ATOM 355 CB HIS A 27 -5.922 1.957 5.547 1.00 0.00 C ATOM 356 CG HIS A 27 -6.868 2.469 6.589 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.211 1.747 7.713 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.544 3.638 6.674 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.058 2.451 8.444 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.276 3.602 7.835 1.00 0.00 N ATOM 0 H HIS A 27 -6.908 2.998 3.523 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.983 3.887 5.441 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.470 1.323 4.851 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.171 1.329 6.027 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.513 4.449 5.961 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.497 2.138 9.380 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.889 4.344 8.172 1.00 0.00 H new ATOM 368 N LEU A 28 -4.010 1.917 3.002 1.00 0.00 N ATOM 369 CA LEU A 28 -2.838 1.365 2.330 1.00 0.00 C ATOM 370 C LEU A 28 -2.070 2.457 1.592 1.00 0.00 C ATOM 371 O LEU A 28 -0.862 2.610 1.772 1.00 0.00 O ATOM 372 CB LEU A 28 -3.257 0.268 1.350 1.00 0.00 C ATOM 373 CG LEU A 28 -2.185 -0.194 0.362 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.018 -0.831 1.100 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.775 -1.167 -0.648 1.00 0.00 C ATOM 0 H LEU A 28 -4.887 1.783 2.498 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.183 0.935 3.088 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.590 -0.596 1.924 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.117 0.624 0.782 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.815 0.678 -0.177 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.265 -1.154 0.381 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.579 -0.104 1.783 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.372 -1.693 1.666 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.998 -1.485 -1.343 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.173 -2.037 -0.126 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.577 -0.677 -1.200 1.00 0.00 H new ATOM 387 N VAL A 29 -2.780 3.215 0.762 1.00 0.00 N ATOM 388 CA VAL A 29 -2.165 4.295 -0.001 1.00 0.00 C ATOM 389 C VAL A 29 -1.357 5.217 0.904 1.00 0.00 C ATOM 390 O VAL A 29 -0.297 5.710 0.518 1.00 0.00 O ATOM 391 CB VAL A 29 -3.225 5.127 -0.748 1.00 0.00 C ATOM 392 CG1 VAL A 29 -3.828 6.175 0.174 1.00 0.00 C ATOM 393 CG2 VAL A 29 -2.618 5.777 -1.982 1.00 0.00 C ATOM 0 H VAL A 29 -3.781 3.101 0.601 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.499 3.830 -0.728 1.00 0.00 H new ATOM 0 HB VAL A 29 -4.024 4.460 -1.072 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -4.574 6.753 -0.371 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.300 5.683 1.025 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -3.042 6.841 0.530 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.380 6.361 -2.498 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.800 6.432 -1.683 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.238 5.004 -2.651 1.00 0.00 H new ATOM 403 N ARG A 30 -1.863 5.444 2.112 1.00 0.00 N ATOM 404 CA ARG A 30 -1.188 6.308 3.073 1.00 0.00 C ATOM 405 C ARG A 30 0.059 5.629 3.631 1.00 0.00 C ATOM 406 O ARG A 30 1.111 6.255 3.770 1.00 0.00 O ATOM 407 CB ARG A 30 -2.137 6.674 4.216 1.00 0.00 C ATOM 408 CG ARG A 30 -1.542 7.658 5.210 1.00 0.00 C ATOM 409 CD ARG A 30 -2.620 8.503 5.870 1.00 0.00 C ATOM 410 NE ARG A 30 -2.162 9.089 7.128 1.00 0.00 N ATOM 411 CZ ARG A 30 -1.914 8.377 8.222 1.00 0.00 C ATOM 412 NH1 ARG A 30 -2.077 7.062 8.213 1.00 0.00 N ATOM 413 NH2 ARG A 30 -1.500 8.982 9.328 1.00 0.00 N ATOM 0 H ARG A 30 -2.738 5.042 2.448 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.885 7.218 2.556 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.049 7.100 3.798 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.423 5.765 4.745 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.986 7.114 5.974 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.831 8.307 4.700 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.925 9.298 5.189 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.500 7.887 6.056 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.025 10.099 7.168 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.394 6.593 7.364 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.886 6.519 9.055 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.372 9.994 9.338 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.310 8.435 10.168 1.00 0.00 H new ATOM 427 N HIS A 31 -0.065 4.345 3.951 1.00 0.00 N ATOM 428 CA HIS A 31 1.053 3.581 4.495 1.00 0.00 C ATOM 429 C HIS A 31 2.271 3.675 3.581 1.00 0.00 C ATOM 430 O HIS A 31 3.375 3.980 4.031 1.00 0.00 O ATOM 431 CB HIS A 31 0.653 2.117 4.683 1.00 0.00 C ATOM 432 CG HIS A 31 1.807 1.166 4.600 1.00 0.00 C ATOM 433 ND1 HIS A 31 2.588 0.832 5.687 1.00 0.00 N ATOM 434 CD2 HIS A 31 2.311 0.474 3.551 1.00 0.00 C ATOM 435 CE1 HIS A 31 3.522 -0.022 5.310 1.00 0.00 C ATOM 436 NE2 HIS A 31 3.376 -0.256 4.018 1.00 0.00 N ATOM 0 H HIS A 31 -0.928 3.812 3.843 1.00 0.00 H new ATOM 0 HA HIS A 31 1.315 4.006 5.464 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.168 2.003 5.652 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.083 1.850 3.925 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.944 0.493 2.536 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.277 -0.455 5.949 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.960 -0.878 3.458 1.00 0.00 H new ATOM 444 N ARG A 32 2.061 3.410 2.295 1.00 0.00 N ATOM 445 CA ARG A 32 3.143 3.463 1.318 1.00 0.00 C ATOM 446 C ARG A 32 4.017 4.694 1.541 1.00 0.00 C ATOM 447 O ARG A 32 5.177 4.725 1.134 1.00 0.00 O ATOM 448 CB ARG A 32 2.575 3.478 -0.102 1.00 0.00 C ATOM 449 CG ARG A 32 2.171 2.104 -0.611 1.00 0.00 C ATOM 450 CD ARG A 32 1.488 2.190 -1.967 1.00 0.00 C ATOM 451 NE ARG A 32 2.426 2.528 -3.033 1.00 0.00 N ATOM 452 CZ ARG A 32 2.132 2.445 -4.325 1.00 0.00 C ATOM 453 NH1 ARG A 32 0.930 2.037 -4.710 1.00 0.00 N ATOM 454 NH2 ARG A 32 3.040 2.770 -5.236 1.00 0.00 N ATOM 0 H ARG A 32 1.153 3.157 1.906 1.00 0.00 H new ATOM 0 HA ARG A 32 3.759 2.573 1.446 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.707 4.136 -0.130 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.318 3.902 -0.777 1.00 0.00 H new ATOM 0 HG2 ARG A 32 3.054 1.469 -0.687 1.00 0.00 H new ATOM 0 HG3 ARG A 32 1.500 1.632 0.106 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.011 1.237 -2.193 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.698 2.940 -1.928 1.00 0.00 H new ATOM 0 HE ARG A 32 3.359 2.846 -2.771 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.229 1.786 -4.013 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.707 1.974 -5.703 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.965 3.084 -4.944 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.813 2.706 -6.228 1.00 0.00 H new ATOM 468 N GLY A 33 3.450 5.706 2.190 1.00 0.00 N ATOM 469 CA GLY A 33 4.192 6.925 2.455 1.00 0.00 C ATOM 470 C GLY A 33 5.516 6.661 3.144 1.00 0.00 C ATOM 471 O GLY A 33 6.525 7.290 2.825 1.00 0.00 O ATOM 0 H GLY A 33 2.491 5.704 2.537 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.373 7.448 1.516 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.588 7.586 3.077 1.00 0.00 H new ATOM 475 N ILE A 34 5.512 5.729 4.091 1.00 0.00 N ATOM 476 CA ILE A 34 6.722 5.383 4.827 1.00 0.00 C ATOM 477 C ILE A 34 7.838 4.956 3.879 1.00 0.00 C ATOM 478 O ILE A 34 9.009 4.921 4.258 1.00 0.00 O ATOM 479 CB ILE A 34 6.462 4.252 5.838 1.00 0.00 C ATOM 480 CG1 ILE A 34 6.158 2.943 5.106 1.00 0.00 C ATOM 481 CG2 ILE A 34 5.316 4.624 6.767 1.00 0.00 C ATOM 482 CD1 ILE A 34 6.485 1.708 5.916 1.00 0.00 C ATOM 0 H ILE A 34 4.685 5.200 4.367 1.00 0.00 H new ATOM 0 HA ILE A 34 7.030 6.278 5.368 1.00 0.00 H new ATOM 0 HB ILE A 34 7.360 4.110 6.440 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.102 2.923 4.838 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.724 2.917 4.175 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.145 3.814 7.476 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.569 5.534 7.310 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.412 4.791 6.181 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.244 0.818 5.335 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.547 1.705 6.162 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.900 1.710 6.836 1.00 0.00 H new ATOM 494 N HIS A 35 7.468 4.633 2.644 1.00 0.00 N ATOM 495 CA HIS A 35 8.438 4.211 1.640 1.00 0.00 C ATOM 496 C HIS A 35 8.962 5.408 0.853 1.00 0.00 C ATOM 497 O HIS A 35 10.172 5.605 0.733 1.00 0.00 O ATOM 498 CB HIS A 35 7.808 3.195 0.687 1.00 0.00 C ATOM 499 CG HIS A 35 7.449 1.899 1.345 1.00 0.00 C ATOM 500 ND1 HIS A 35 8.260 0.784 1.305 1.00 0.00 N ATOM 501 CD2 HIS A 35 6.359 1.543 2.064 1.00 0.00 C ATOM 502 CE1 HIS A 35 7.683 -0.201 1.969 1.00 0.00 C ATOM 503 NE2 HIS A 35 6.529 0.233 2.440 1.00 0.00 N ATOM 0 H HIS A 35 6.503 4.655 2.314 1.00 0.00 H new ATOM 0 HA HIS A 35 9.277 3.743 2.155 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.911 3.630 0.247 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.501 2.998 -0.131 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.513 2.172 2.298 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.087 -1.193 2.104 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.870 -0.315 2.993 1.00 0.00 H new