USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 212 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 151:sc= -4.77 USER MOD Set 1.2: A 18 CYS SG : rot -62:sc= -4.49! USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.65 K(o=-21,f=-23) USER MOD Set 1.4: A 32 GLN : amide:sc= 0.029 X(o=-21,f=-21) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -9.84! C(o=-21!,f=-23!) 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 19 HIS : no HD1:sc= -1.92! K(o=-1.9!,f=-0.79) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0.0525 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 5.689 0.502 -3.831 1.00 0.00 N ATOM 103 CA LYS A 11 6.031 -0.134 -2.564 1.00 0.00 C ATOM 104 C LYS A 11 5.113 -1.320 -2.286 1.00 0.00 C ATOM 105 O LYS A 11 3.887 -1.206 -2.308 1.00 0.00 O ATOM 106 CB LYS A 11 5.935 0.878 -1.420 1.00 0.00 C ATOM 107 CG LYS A 11 6.967 1.989 -1.503 1.00 0.00 C ATOM 108 CD LYS A 11 6.540 3.077 -2.474 1.00 0.00 C ATOM 109 CE LYS A 11 7.739 3.721 -3.152 1.00 0.00 C ATOM 110 NZ LYS A 11 8.297 4.841 -2.346 1.00 0.00 N ATOM 0 HA LYS A 11 7.056 -0.499 -2.634 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.938 1.319 -1.419 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.053 0.354 -0.472 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.117 2.422 -0.514 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.924 1.574 -1.818 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.878 2.653 -3.229 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.970 3.838 -1.941 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.512 2.969 -3.313 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.445 4.092 -4.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.113 5.253 -2.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.568 5.570 -2.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.601 4.483 -1.418 1.00 0.00 H new ATOM 124 N PRO A 12 5.718 -2.487 -2.017 1.00 0.00 N ATOM 125 CA PRO A 12 4.973 -3.716 -1.727 1.00 0.00 C ATOM 126 C PRO A 12 4.264 -3.659 -0.378 1.00 0.00 C ATOM 127 O PRO A 12 3.627 -4.627 0.040 1.00 0.00 O ATOM 128 CB PRO A 12 6.060 -4.794 -1.715 1.00 0.00 C ATOM 129 CG PRO A 12 7.313 -4.066 -1.370 1.00 0.00 C ATOM 130 CD PRO A 12 7.175 -2.696 -1.974 1.00 0.00 C ATOM 0 HA PRO A 12 4.183 -3.896 -2.456 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.839 -5.571 -0.983 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.142 -5.285 -2.685 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.444 -4.005 -0.290 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.187 -4.582 -1.768 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.672 -1.938 -1.368 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.617 -2.649 -2.969 1.00 0.00 H new ATOM 138 N TYR A 13 4.379 -2.522 0.298 1.00 0.00 N ATOM 139 CA TYR A 13 3.750 -2.341 1.601 1.00 0.00 C ATOM 140 C TYR A 13 3.135 -0.950 1.721 1.00 0.00 C ATOM 141 O TYR A 13 3.844 0.043 1.892 1.00 0.00 O ATOM 142 CB TYR A 13 4.772 -2.557 2.718 1.00 0.00 C ATOM 143 CG TYR A 13 5.611 -3.802 2.539 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.123 -5.051 2.904 1.00 0.00 C ATOM 145 CD2 TYR A 13 6.891 -3.730 2.005 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.886 -6.191 2.743 1.00 0.00 C ATOM 147 CE2 TYR A 13 7.661 -4.865 1.838 1.00 0.00 C ATOM 148 CZ TYR A 13 7.155 -6.093 2.209 1.00 0.00 C ATOM 149 OH TYR A 13 7.917 -7.226 2.046 1.00 0.00 O ATOM 0 H TYR A 13 4.902 -1.712 -0.034 1.00 0.00 H new ATOM 0 HA TYR A 13 2.954 -3.080 1.698 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.430 -1.690 2.769 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.248 -2.616 3.672 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.130 -5.132 3.321 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.292 -2.770 1.715 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.492 -7.154 3.033 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.654 -4.791 1.419 1.00 0.00 H new ATOM 0 HH TYR A 13 8.783 -6.984 1.657 1.00 0.00 H new ATOM 159 N LYS A 14 1.811 -0.885 1.630 1.00 0.00 N ATOM 160 CA LYS A 14 1.098 0.383 1.730 1.00 0.00 C ATOM 161 C LYS A 14 -0.057 0.280 2.721 1.00 0.00 C ATOM 162 O LYS A 14 -0.864 -0.647 2.656 1.00 0.00 O ATOM 163 CB LYS A 14 0.570 0.803 0.357 1.00 0.00 C ATOM 164 CG LYS A 14 -0.488 1.892 0.419 1.00 0.00 C ATOM 165 CD LYS A 14 -0.814 2.433 -0.963 1.00 0.00 C ATOM 166 CE LYS A 14 -1.851 1.572 -1.668 1.00 0.00 C ATOM 167 NZ LYS A 14 -1.696 1.618 -3.148 1.00 0.00 N ATOM 0 H LYS A 14 1.210 -1.696 1.487 1.00 0.00 H new ATOM 0 HA LYS A 14 1.797 1.138 2.090 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.404 1.152 -0.252 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.152 -0.070 -0.145 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.393 1.495 0.878 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.138 2.705 1.055 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.185 3.454 -0.877 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.095 2.474 -1.563 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.761 0.541 -1.325 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.850 1.912 -1.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.421 1.019 -3.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.807 2.598 -3.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.752 1.270 -3.409 1.00 0.00 H new ATOM 181 N CYS A 15 -0.131 1.240 3.637 1.00 0.00 N ATOM 182 CA CYS A 15 -1.188 1.259 4.642 1.00 0.00 C ATOM 183 C CYS A 15 -2.555 1.051 3.997 1.00 0.00 C ATOM 184 O CYS A 15 -2.759 1.381 2.828 1.00 0.00 O ATOM 185 CB CYS A 15 -1.169 2.584 5.406 1.00 0.00 C ATOM 186 SG CYS A 15 -1.605 2.432 7.169 1.00 0.00 S ATOM 0 H CYS A 15 0.529 2.015 3.704 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.007 0.442 5.340 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.175 3.024 5.325 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.863 3.276 4.929 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.007 3.367 7.846 1.00 0.00 H new ATOM 191 N ASP A 16 -3.488 0.501 4.767 1.00 0.00 N ATOM 192 CA ASP A 16 -4.836 0.250 4.272 1.00 0.00 C ATOM 193 C ASP A 16 -5.847 1.163 4.959 1.00 0.00 C ATOM 194 O ASP A 16 -7.053 0.924 4.905 1.00 0.00 O ATOM 195 CB ASP A 16 -5.220 -1.214 4.495 1.00 0.00 C ATOM 196 CG ASP A 16 -4.401 -2.163 3.643 1.00 0.00 C ATOM 197 OD1 ASP A 16 -3.173 -2.242 3.856 1.00 0.00 O ATOM 198 OD2 ASP A 16 -4.987 -2.827 2.763 1.00 0.00 O ATOM 0 H ASP A 16 -3.335 0.221 5.736 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.849 0.463 3.203 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -5.085 -1.466 5.547 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.278 -1.348 4.269 1.00 0.00 H new ATOM 203 N VAL A 17 -5.345 2.211 5.606 1.00 0.00 N ATOM 204 CA VAL A 17 -6.203 3.161 6.304 1.00 0.00 C ATOM 205 C VAL A 17 -5.945 4.586 5.829 1.00 0.00 C ATOM 206 O VAL A 17 -6.869 5.395 5.726 1.00 0.00 O ATOM 207 CB VAL A 17 -5.992 3.093 7.828 1.00 0.00 C ATOM 208 CG1 VAL A 17 -4.545 2.754 8.152 1.00 0.00 C ATOM 209 CG2 VAL A 17 -6.401 4.405 8.481 1.00 0.00 C ATOM 0 H VAL A 17 -4.349 2.423 5.661 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.232 2.886 6.075 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.624 2.301 8.230 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.415 2.710 9.233 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.292 1.787 7.717 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.890 3.521 7.738 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.245 4.339 9.558 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.797 5.217 8.076 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.454 4.600 8.278 1.00 0.00 H new ATOM 219 N CYS A 18 -4.684 4.889 5.540 1.00 0.00 N ATOM 220 CA CYS A 18 -4.303 6.217 5.076 1.00 0.00 C ATOM 221 C CYS A 18 -3.669 6.147 3.689 1.00 0.00 C ATOM 222 O CYS A 18 -3.439 7.173 3.047 1.00 0.00 O ATOM 223 CB CYS A 18 -3.329 6.865 6.062 1.00 0.00 C ATOM 224 SG CYS A 18 -1.664 6.125 6.057 1.00 0.00 S ATOM 0 H CYS A 18 -3.908 4.232 5.619 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.205 6.826 5.014 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.244 7.926 5.828 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.744 6.792 7.067 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.741 4.880 6.424 1.00 0.00 H new ATOM 229 N HIS A 19 -3.388 4.930 3.234 1.00 0.00 N ATOM 230 CA HIS A 19 -2.782 4.726 1.923 1.00 0.00 C ATOM 231 C HIS A 19 -1.332 5.203 1.915 1.00 0.00 C ATOM 232 O HIS A 19 -0.887 5.854 0.969 1.00 0.00 O ATOM 233 CB HIS A 19 -3.580 5.464 0.847 1.00 0.00 C ATOM 234 CG HIS A 19 -5.048 5.174 0.887 1.00 0.00 C ATOM 235 ND1 HIS A 19 -5.901 5.465 -0.157 1.00 0.00 N ATOM 236 CD2 HIS A 19 -5.815 4.614 1.852 1.00 0.00 C ATOM 237 CE1 HIS A 19 -7.129 5.098 0.166 1.00 0.00 C ATOM 238 NE2 HIS A 19 -7.104 4.578 1.380 1.00 0.00 N ATOM 0 H HIS A 19 -3.570 4.071 3.753 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.796 3.658 1.706 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.426 6.537 0.964 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.191 5.191 -0.134 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.476 4.261 2.815 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -8.005 5.205 -0.457 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.910 4.210 1.884 1.00 0.00 H new ATOM 246 N LYS A 20 -0.601 4.875 2.974 1.00 0.00 N ATOM 247 CA LYS A 20 0.798 5.269 3.090 1.00 0.00 C ATOM 248 C LYS A 20 1.719 4.157 2.600 1.00 0.00 C ATOM 249 O LYS A 20 1.923 3.157 3.289 1.00 0.00 O ATOM 250 CB LYS A 20 1.132 5.619 4.542 1.00 0.00 C ATOM 251 CG LYS A 20 0.922 7.085 4.879 1.00 0.00 C ATOM 252 CD LYS A 20 2.076 7.942 4.386 1.00 0.00 C ATOM 253 CE LYS A 20 3.313 7.761 5.251 1.00 0.00 C ATOM 254 NZ LYS A 20 4.279 8.881 5.078 1.00 0.00 N ATOM 0 H LYS A 20 -0.954 4.337 3.765 1.00 0.00 H new ATOM 0 HA LYS A 20 0.955 6.148 2.465 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.516 5.011 5.204 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.171 5.354 4.741 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.008 7.433 4.430 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.817 7.200 5.958 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.311 7.680 3.354 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.779 8.991 4.389 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.017 7.695 6.298 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.799 6.819 4.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.109 8.721 5.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.581 8.929 4.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.823 9.777 5.345 1.00 0.00 H new ATOM 268 N SER A 21 2.274 4.337 1.405 1.00 0.00 N ATOM 269 CA SER A 21 3.171 3.347 0.822 1.00 0.00 C ATOM 270 C SER A 21 4.451 3.224 1.642 1.00 0.00 C ATOM 271 O SER A 21 4.837 4.150 2.356 1.00 0.00 O ATOM 272 CB SER A 21 3.512 3.725 -0.622 1.00 0.00 C ATOM 273 OG SER A 21 2.441 4.424 -1.232 1.00 0.00 O ATOM 0 H SER A 21 2.118 5.159 0.822 1.00 0.00 H new ATOM 0 HA SER A 21 2.662 2.383 0.828 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.410 4.343 -0.637 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.735 2.824 -1.194 1.00 0.00 H new ATOM 0 HG SER A 21 2.684 4.656 -2.153 1.00 0.00 H new ATOM 279 N PHE A 22 5.106 2.072 1.536 1.00 0.00 N ATOM 280 CA PHE A 22 6.343 1.826 2.268 1.00 0.00 C ATOM 281 C PHE A 22 7.201 0.787 1.552 1.00 0.00 C ATOM 282 O PHE A 22 6.880 -0.401 1.544 1.00 0.00 O ATOM 283 CB PHE A 22 6.032 1.354 3.690 1.00 0.00 C ATOM 284 CG PHE A 22 5.337 2.389 4.527 1.00 0.00 C ATOM 285 CD1 PHE A 22 6.064 3.352 5.208 1.00 0.00 C ATOM 286 CD2 PHE A 22 3.955 2.399 4.634 1.00 0.00 C ATOM 287 CE1 PHE A 22 5.426 4.307 5.978 1.00 0.00 C ATOM 288 CE2 PHE A 22 3.312 3.351 5.402 1.00 0.00 C ATOM 289 CZ PHE A 22 4.049 4.305 6.076 1.00 0.00 C ATOM 0 H PHE A 22 4.801 1.295 0.950 1.00 0.00 H new ATOM 0 HA PHE A 22 6.901 2.761 2.316 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.409 0.461 3.640 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.962 1.067 4.180 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.142 3.357 5.137 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.374 1.654 4.111 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.004 5.054 6.502 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.234 3.349 5.475 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.549 5.048 6.679 1.00 0.00 H new ATOM 299 N ARG A 23 8.295 1.245 0.951 1.00 0.00 N ATOM 300 CA ARG A 23 9.199 0.358 0.230 1.00 0.00 C ATOM 301 C ARG A 23 9.453 -0.921 1.023 1.00 0.00 C ATOM 302 O ARG A 23 9.627 -1.996 0.449 1.00 0.00 O ATOM 303 CB ARG A 23 10.525 1.066 -0.054 1.00 0.00 C ATOM 304 CG ARG A 23 11.259 0.521 -1.268 1.00 0.00 C ATOM 305 CD ARG A 23 12.122 -0.678 -0.904 1.00 0.00 C ATOM 306 NE ARG A 23 12.391 -1.529 -2.060 1.00 0.00 N ATOM 307 CZ ARG A 23 13.381 -1.310 -2.919 1.00 0.00 C ATOM 308 NH1 ARG A 23 14.190 -0.273 -2.752 1.00 0.00 N ATOM 309 NH2 ARG A 23 13.562 -2.130 -3.947 1.00 0.00 N ATOM 0 H ARG A 23 8.576 2.225 0.950 1.00 0.00 H new ATOM 0 HA ARG A 23 8.728 0.092 -0.716 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.335 2.129 -0.202 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.170 0.976 0.820 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.537 0.233 -2.032 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.884 1.303 -1.699 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.065 -0.331 -0.482 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.623 -1.263 -0.131 1.00 0.00 H new ATOM 0 HE ARG A 23 11.786 -2.335 -2.217 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.053 0.359 -1.963 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.949 -0.107 -3.413 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.941 -2.929 -4.078 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.322 -1.962 -4.606 1.00 0.00 H new ATOM 323 N TYR A 24 9.473 -0.796 2.346 1.00 0.00 N ATOM 324 CA TYR A 24 9.709 -1.940 3.218 1.00 0.00 C ATOM 325 C TYR A 24 8.472 -2.250 4.056 1.00 0.00 C ATOM 326 O TYR A 24 7.656 -1.371 4.328 1.00 0.00 O ATOM 327 CB TYR A 24 10.904 -1.672 4.133 1.00 0.00 C ATOM 328 CG TYR A 24 12.201 -1.452 3.387 1.00 0.00 C ATOM 329 CD1 TYR A 24 12.452 -0.256 2.728 1.00 0.00 C ATOM 330 CD2 TYR A 24 13.176 -2.442 3.342 1.00 0.00 C ATOM 331 CE1 TYR A 24 13.635 -0.051 2.044 1.00 0.00 C ATOM 332 CE2 TYR A 24 14.362 -2.245 2.662 1.00 0.00 C ATOM 333 CZ TYR A 24 14.587 -1.048 2.015 1.00 0.00 C ATOM 334 OH TYR A 24 15.767 -0.848 1.336 1.00 0.00 O ATOM 0 H TYR A 24 9.329 0.086 2.837 1.00 0.00 H new ATOM 0 HA TYR A 24 9.927 -2.804 2.591 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.693 -0.795 4.744 1.00 0.00 H new ATOM 0 HB3 TYR A 24 11.025 -2.514 4.815 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.709 0.528 2.750 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.003 -3.381 3.847 1.00 0.00 H new ATOM 0 HE1 TYR A 24 13.813 0.885 1.535 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.109 -3.024 2.637 1.00 0.00 H new ATOM 0 HH TYR A 24 16.329 -1.647 1.414 1.00 0.00 H new ATOM 344 N GLY A 25 8.342 -3.509 4.463 1.00 0.00 N ATOM 345 CA GLY A 25 7.203 -3.915 5.267 1.00 0.00 C ATOM 346 C GLY A 25 7.297 -3.422 6.697 1.00 0.00 C ATOM 347 O GLY A 25 6.298 -3.011 7.286 1.00 0.00 O ATOM 0 H GLY A 25 9.004 -4.255 4.251 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.288 -3.533 4.814 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.130 -5.003 5.265 1.00 0.00 H new ATOM 351 N SER A 26 8.502 -3.463 7.257 1.00 0.00 N ATOM 352 CA SER A 26 8.722 -3.022 8.630 1.00 0.00 C ATOM 353 C SER A 26 8.265 -1.578 8.816 1.00 0.00 C ATOM 354 O SER A 26 7.619 -1.243 9.809 1.00 0.00 O ATOM 355 CB SER A 26 10.201 -3.152 8.998 1.00 0.00 C ATOM 356 OG SER A 26 10.569 -4.511 9.162 1.00 0.00 O ATOM 0 H SER A 26 9.340 -3.797 6.782 1.00 0.00 H new ATOM 0 HA SER A 26 8.133 -3.659 9.290 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.814 -2.698 8.220 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.399 -2.605 9.920 1.00 0.00 H new ATOM 0 HG SER A 26 11.519 -4.567 9.395 1.00 0.00 H new ATOM 362 N SER A 27 8.604 -0.727 7.853 1.00 0.00 N ATOM 363 CA SER A 27 8.233 0.681 7.912 1.00 0.00 C ATOM 364 C SER A 27 6.721 0.839 8.048 1.00 0.00 C ATOM 365 O SER A 27 6.237 1.559 8.922 1.00 0.00 O ATOM 366 CB SER A 27 8.723 1.412 6.660 1.00 0.00 C ATOM 367 OG SER A 27 10.138 1.407 6.588 1.00 0.00 O ATOM 0 H SER A 27 9.135 -0.989 7.022 1.00 0.00 H new ATOM 0 HA SER A 27 8.707 1.120 8.790 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.309 0.936 5.771 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.360 2.440 6.669 1.00 0.00 H new ATOM 0 HG SER A 27 10.426 1.879 5.779 1.00 0.00 H new ATOM 373 N LEU A 28 5.982 0.162 7.177 1.00 0.00 N ATOM 374 CA LEU A 28 4.524 0.226 7.198 1.00 0.00 C ATOM 375 C LEU A 28 3.990 -0.006 8.608 1.00 0.00 C ATOM 376 O LEU A 28 3.417 0.894 9.223 1.00 0.00 O ATOM 377 CB LEU A 28 3.935 -0.810 6.240 1.00 0.00 C ATOM 378 CG LEU A 28 2.430 -1.054 6.357 1.00 0.00 C ATOM 379 CD1 LEU A 28 1.660 0.235 6.116 1.00 0.00 C ATOM 380 CD2 LEU A 28 1.986 -2.134 5.381 1.00 0.00 C ATOM 0 H LEU A 28 6.367 -0.438 6.447 1.00 0.00 H new ATOM 0 HA LEU A 28 4.223 1.223 6.875 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.154 -0.497 5.219 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.450 -1.757 6.400 1.00 0.00 H new ATOM 0 HG LEU A 28 2.215 -1.398 7.369 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.591 0.042 6.203 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.956 0.979 6.855 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.881 0.609 5.116 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.912 -2.294 5.479 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.215 -1.820 4.362 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.513 -3.063 5.602 1.00 0.00 H new ATOM 392 N THR A 29 4.182 -1.220 9.116 1.00 0.00 N ATOM 393 CA THR A 29 3.721 -1.571 10.453 1.00 0.00 C ATOM 394 C THR A 29 4.135 -0.516 11.472 1.00 0.00 C ATOM 395 O THR A 29 3.298 0.029 12.192 1.00 0.00 O ATOM 396 CB THR A 29 4.271 -2.940 10.896 1.00 0.00 C ATOM 397 OG1 THR A 29 3.825 -3.961 9.997 1.00 0.00 O ATOM 398 CG2 THR A 29 3.821 -3.271 12.311 1.00 0.00 C ATOM 0 H THR A 29 4.654 -1.977 8.621 1.00 0.00 H new ATOM 0 HA THR A 29 2.633 -1.622 10.409 1.00 0.00 H new ATOM 0 HB THR A 29 5.360 -2.893 10.880 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.180 -4.828 10.284 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.221 -4.242 12.602 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.187 -2.507 12.997 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.732 -3.301 12.349 1.00 0.00 H new ATOM 406 N VAL A 30 5.432 -0.231 11.528 1.00 0.00 N ATOM 407 CA VAL A 30 5.957 0.762 12.458 1.00 0.00 C ATOM 408 C VAL A 30 5.208 2.083 12.333 1.00 0.00 C ATOM 409 O VAL A 30 5.238 2.915 13.241 1.00 0.00 O ATOM 410 CB VAL A 30 7.459 1.011 12.224 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.970 2.105 13.150 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.249 -0.274 12.418 1.00 0.00 C ATOM 0 H VAL A 30 6.139 -0.674 10.940 1.00 0.00 H new ATOM 0 HA VAL A 30 5.815 0.362 13.462 1.00 0.00 H new ATOM 0 HB VAL A 30 7.598 1.344 11.195 1.00 0.00 H new ATOM 0 HG11 VAL A 30 9.033 2.267 12.970 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.425 3.029 12.957 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.819 1.804 14.187 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.308 -0.079 12.249 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.105 -0.639 13.435 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.901 -1.026 11.710 1.00 0.00 H new ATOM 422 N HIS A 31 4.535 2.271 11.202 1.00 0.00 N ATOM 423 CA HIS A 31 3.776 3.492 10.958 1.00 0.00 C ATOM 424 C HIS A 31 2.320 3.321 11.380 1.00 0.00 C ATOM 425 O HIS A 31 1.745 4.195 12.027 1.00 0.00 O ATOM 426 CB HIS A 31 3.849 3.876 9.479 1.00 0.00 C ATOM 427 CG HIS A 31 2.629 4.591 8.985 1.00 0.00 C ATOM 428 ND1 HIS A 31 2.558 5.962 8.863 1.00 0.00 N ATOM 429 CD2 HIS A 31 1.428 4.115 8.579 1.00 0.00 C ATOM 430 CE1 HIS A 31 1.365 6.300 8.406 1.00 0.00 C ATOM 431 NE2 HIS A 31 0.661 5.198 8.225 1.00 0.00 N ATOM 0 H HIS A 31 4.500 1.593 10.440 1.00 0.00 H new ATOM 0 HA HIS A 31 4.217 4.290 11.555 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.721 4.510 9.319 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.997 2.974 8.885 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.129 3.078 8.541 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.024 7.306 8.213 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.297 5.157 7.878 1.00 0.00 H new ATOM 439 N GLN A 32 1.731 2.189 11.008 1.00 0.00 N ATOM 440 CA GLN A 32 0.342 1.904 11.347 1.00 0.00 C ATOM 441 C GLN A 32 0.108 2.043 12.848 1.00 0.00 C ATOM 442 O GLN A 32 -1.033 2.090 13.307 1.00 0.00 O ATOM 443 CB GLN A 32 -0.039 0.496 10.888 1.00 0.00 C ATOM 444 CG GLN A 32 0.253 0.235 9.419 1.00 0.00 C ATOM 445 CD GLN A 32 -0.396 -1.038 8.912 1.00 0.00 C ATOM 446 OE1 GLN A 32 0.178 -2.123 9.011 1.00 0.00 O ATOM 447 NE2 GLN A 32 -1.599 -0.912 8.365 1.00 0.00 N ATOM 0 H GLN A 32 2.194 1.455 10.472 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.287 2.629 10.831 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.501 -0.233 11.492 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.102 0.338 11.072 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.100 1.079 8.827 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.331 0.172 9.272 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.038 0.007 8.304 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.085 -1.734 8.006 1.00 0.00 H new ATOM 456 N ARG A 33 1.197 2.108 13.607 1.00 0.00 N ATOM 457 CA ARG A 33 1.111 2.239 15.057 1.00 0.00 C ATOM 458 C ARG A 33 0.153 3.363 15.445 1.00 0.00 C ATOM 459 O ARG A 33 -0.559 3.267 16.445 1.00 0.00 O ATOM 460 CB ARG A 33 2.495 2.508 15.649 1.00 0.00 C ATOM 461 CG ARG A 33 3.494 1.391 15.394 1.00 0.00 C ATOM 462 CD ARG A 33 4.602 1.386 16.435 1.00 0.00 C ATOM 463 NE ARG A 33 5.711 2.259 16.059 1.00 0.00 N ATOM 464 CZ ARG A 33 5.744 3.560 16.323 1.00 0.00 C ATOM 465 NH1 ARG A 33 4.736 4.136 16.962 1.00 0.00 N ATOM 466 NH2 ARG A 33 6.789 4.288 15.947 1.00 0.00 N ATOM 0 H ARG A 33 2.149 2.072 13.242 1.00 0.00 H new ATOM 0 HA ARG A 33 0.727 1.302 15.459 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.886 3.436 15.231 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.398 2.659 16.724 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.978 0.431 15.405 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.927 1.509 14.401 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.198 1.706 17.395 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.970 0.369 16.567 1.00 0.00 H new ATOM 0 HE ARG A 33 6.504 1.847 15.567 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.932 3.580 17.253 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.764 5.136 17.163 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.567 3.848 15.455 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.814 5.287 16.150 1.00 0.00 H new ATOM 480 N ILE A 34 0.143 4.425 14.647 1.00 0.00 N ATOM 481 CA ILE A 34 -0.727 5.566 14.907 1.00 0.00 C ATOM 482 C ILE A 34 -2.188 5.214 14.645 1.00 0.00 C ATOM 483 O ILE A 34 -3.096 5.826 15.208 1.00 0.00 O ATOM 484 CB ILE A 34 -0.339 6.779 14.041 1.00 0.00 C ATOM 485 CG1 ILE A 34 -1.019 6.694 12.672 1.00 0.00 C ATOM 486 CG2 ILE A 34 1.172 6.856 13.884 1.00 0.00 C ATOM 487 CD1 ILE A 34 -0.463 5.599 11.789 1.00 0.00 C ATOM 0 H ILE A 34 0.727 4.520 13.816 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.601 5.826 15.958 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.679 7.687 14.539 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.087 6.527 12.815 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.911 7.651 12.162 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.430 7.718 13.269 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.635 6.958 14.865 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.535 5.947 13.404 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.991 5.597 10.836 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.599 5.775 11.615 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.595 4.634 12.279 1.00 0.00 H new ATOM 499 N HIS A 35 -2.407 4.223 13.787 1.00 0.00 N ATOM 500 CA HIS A 35 -3.758 3.787 13.451 1.00 0.00 C ATOM 501 C HIS A 35 -4.313 2.860 14.528 1.00 0.00 C ATOM 502 O HIS A 35 -5.524 2.655 14.623 1.00 0.00 O ATOM 503 CB HIS A 35 -3.766 3.078 12.097 1.00 0.00 C ATOM 504 CG HIS A 35 -3.427 3.977 10.948 1.00 0.00 C ATOM 505 ND1 HIS A 35 -4.015 5.209 10.757 1.00 0.00 N ATOM 506 CD2 HIS A 35 -2.552 3.817 9.927 1.00 0.00 C ATOM 507 CE1 HIS A 35 -3.518 5.768 9.668 1.00 0.00 C ATOM 508 NE2 HIS A 35 -2.628 4.943 9.146 1.00 0.00 N ATOM 0 H HIS A 35 -1.667 3.707 13.312 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.395 4.670 13.393 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.054 2.253 12.124 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.752 2.644 11.929 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.913 2.963 9.759 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.792 6.735 9.272 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.085 5.115 8.300 1.00 0.00 H new ATOM 516 N THR A 36 -3.420 2.300 15.338 1.00 0.00 N ATOM 517 CA THR A 36 -3.819 1.393 16.406 1.00 0.00 C ATOM 518 C THR A 36 -3.504 1.983 17.776 1.00 0.00 C ATOM 519 O THR A 36 -2.390 2.444 18.022 1.00 0.00 O ATOM 520 CB THR A 36 -3.119 0.027 16.275 1.00 0.00 C ATOM 521 OG1 THR A 36 -3.407 -0.783 17.420 1.00 0.00 O ATOM 522 CG2 THR A 36 -1.614 0.201 16.136 1.00 0.00 C ATOM 0 H THR A 36 -2.415 2.459 15.274 1.00 0.00 H new ATOM 0 HA THR A 36 -4.896 1.252 16.313 1.00 0.00 H new ATOM 0 HB THR A 36 -3.496 -0.465 15.378 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.960 -1.650 17.328 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.142 -0.777 16.045 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.397 0.793 15.247 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.224 0.712 17.016 1.00 0.00 H new