USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 14 CYS SG : rot -154:sc= 0.0378! USER MOD Set 1.2: A 17 CYS SG : rot 129:sc= 0.623 USER MOD Set 1.3: A 30 HIS : no HE2:sc= -0.0161 K(o=-2.6,f=-4.9) USER MOD Set 1.4: A 34 HIS : no HD1:sc= -3.21! K(o=-2.6!,f=-3.5) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.799 X(o=-0.8,f=-1.2) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0943 USER MOD Single : A 24 SER OG : rot -90:sc= 0.321 USER MOD Single : A 26 HIS : no HD1:sc= -1.13 K(o=-1.1,f=0.33) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 10 7.386 -8.472 0.573 1.00 0.00 N ATOM 118 CA LYS A 10 6.073 -9.063 0.292 1.00 0.00 C ATOM 119 C LYS A 10 5.687 -8.945 -1.184 1.00 0.00 C ATOM 120 O LYS A 10 6.119 -8.036 -1.890 1.00 0.00 O ATOM 121 CB LYS A 10 5.002 -8.449 1.195 1.00 0.00 C ATOM 122 CG LYS A 10 4.563 -9.391 2.304 1.00 0.00 C ATOM 123 CD LYS A 10 4.737 -8.764 3.675 1.00 0.00 C ATOM 124 CE LYS A 10 5.893 -9.399 4.431 1.00 0.00 C ATOM 125 NZ LYS A 10 5.857 -9.076 5.882 1.00 0.00 N ATOM 0 HA LYS A 10 6.142 -10.128 0.513 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.387 -7.529 1.636 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.136 -8.175 0.592 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.517 -9.663 2.158 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.142 -10.313 2.249 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.914 -7.694 3.568 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.818 -8.879 4.249 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.861 -10.481 4.300 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.836 -9.054 4.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.663 -9.529 6.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.914 -8.045 6.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.969 -9.427 6.294 1.00 0.00 H new ATOM 139 N PRO A 11 4.950 -9.934 -1.704 1.00 0.00 N ATOM 140 CA PRO A 11 4.543 -9.952 -3.111 1.00 0.00 C ATOM 141 C PRO A 11 3.591 -8.805 -3.439 1.00 0.00 C ATOM 142 O PRO A 11 3.406 -8.446 -4.602 1.00 0.00 O ATOM 143 CB PRO A 11 3.834 -11.301 -3.267 1.00 0.00 C ATOM 144 CG PRO A 11 3.429 -11.683 -1.887 1.00 0.00 C ATOM 145 CD PRO A 11 4.493 -11.135 -0.984 1.00 0.00 C ATOM 0 HA PRO A 11 5.390 -9.830 -3.786 1.00 0.00 H new ATOM 0 HB2 PRO A 11 2.968 -11.219 -3.924 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.497 -12.047 -3.705 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.452 -11.269 -1.637 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.351 -12.766 -1.788 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.099 -10.889 0.002 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.303 -11.849 -0.834 1.00 0.00 H new ATOM 153 N PHE A 12 2.957 -8.260 -2.409 1.00 0.00 N ATOM 154 CA PHE A 12 1.985 -7.195 -2.586 1.00 0.00 C ATOM 155 C PHE A 12 2.292 -6.010 -1.679 1.00 0.00 C ATOM 156 O PHE A 12 1.747 -5.898 -0.588 1.00 0.00 O ATOM 157 CB PHE A 12 0.584 -7.715 -2.281 1.00 0.00 C ATOM 158 CG PHE A 12 0.228 -8.969 -3.033 1.00 0.00 C ATOM 159 CD1 PHE A 12 0.184 -8.975 -4.418 1.00 0.00 C ATOM 160 CD2 PHE A 12 -0.065 -10.138 -2.354 1.00 0.00 C ATOM 161 CE1 PHE A 12 -0.142 -10.128 -5.110 1.00 0.00 C ATOM 162 CE2 PHE A 12 -0.392 -11.292 -3.038 1.00 0.00 C ATOM 163 CZ PHE A 12 -0.431 -11.287 -4.418 1.00 0.00 C ATOM 0 H PHE A 12 3.101 -8.541 -1.439 1.00 0.00 H new ATOM 0 HA PHE A 12 2.039 -6.860 -3.622 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.502 -7.908 -1.211 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.143 -6.939 -2.521 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.407 -8.070 -4.963 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.038 -10.148 -1.274 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.170 -10.121 -6.190 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.617 -12.197 -2.494 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.687 -12.188 -4.955 1.00 0.00 H new ATOM 173 N GLN A 13 3.179 -5.142 -2.120 1.00 0.00 N ATOM 174 CA GLN A 13 3.548 -3.973 -1.353 1.00 0.00 C ATOM 175 C GLN A 13 2.986 -2.712 -2.004 1.00 0.00 C ATOM 176 O GLN A 13 2.655 -2.721 -3.191 1.00 0.00 O ATOM 177 CB GLN A 13 5.058 -3.907 -1.274 1.00 0.00 C ATOM 178 CG GLN A 13 5.699 -3.438 -2.554 1.00 0.00 C ATOM 179 CD GLN A 13 5.890 -4.564 -3.547 1.00 0.00 C ATOM 180 OE1 GLN A 13 5.175 -4.657 -4.544 1.00 0.00 O ATOM 181 NE2 GLN A 13 6.836 -5.443 -3.271 1.00 0.00 N ATOM 0 H GLN A 13 3.661 -5.227 -3.015 1.00 0.00 H new ATOM 0 HA GLN A 13 3.132 -4.041 -0.348 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.344 -3.235 -0.465 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.446 -4.894 -1.021 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.081 -2.661 -3.004 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.665 -2.987 -2.330 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.408 -5.331 -2.434 1.00 0.00 H new ATOM 0 HE22 GLN A 13 6.995 -6.234 -3.895 1.00 0.00 H new ATOM 190 N CYS A 14 2.899 -1.624 -1.245 1.00 0.00 N ATOM 191 CA CYS A 14 2.400 -0.372 -1.790 1.00 0.00 C ATOM 192 C CYS A 14 3.436 0.255 -2.715 1.00 0.00 C ATOM 193 O CYS A 14 4.548 0.544 -2.293 1.00 0.00 O ATOM 194 CB CYS A 14 2.041 0.630 -0.686 1.00 0.00 C ATOM 195 SG CYS A 14 1.555 2.262 -1.347 1.00 0.00 S ATOM 0 H CYS A 14 3.165 -1.586 -0.261 1.00 0.00 H new ATOM 0 HA CYS A 14 1.494 -0.606 -2.350 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.224 0.227 -0.087 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.895 0.752 -0.020 1.00 0.00 H new ATOM 0 HG CYS A 14 1.784 3.178 -0.453 1.00 0.00 H new ATOM 200 N PRO A 15 3.065 0.527 -3.971 1.00 0.00 N ATOM 201 CA PRO A 15 3.958 1.174 -4.927 1.00 0.00 C ATOM 202 C PRO A 15 4.070 2.682 -4.690 1.00 0.00 C ATOM 203 O PRO A 15 4.711 3.399 -5.462 1.00 0.00 O ATOM 204 CB PRO A 15 3.288 0.888 -6.270 1.00 0.00 C ATOM 205 CG PRO A 15 1.835 0.788 -5.951 1.00 0.00 C ATOM 206 CD PRO A 15 1.744 0.234 -4.554 1.00 0.00 C ATOM 0 HA PRO A 15 4.980 0.803 -4.855 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.482 1.685 -6.988 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.662 -0.036 -6.711 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.355 1.765 -6.013 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.325 0.137 -6.661 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.943 0.708 -3.987 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.539 -0.836 -4.561 1.00 0.00 H new ATOM 214 N ASP A 16 3.417 3.165 -3.640 1.00 0.00 N ATOM 215 CA ASP A 16 3.422 4.579 -3.323 1.00 0.00 C ATOM 216 C ASP A 16 4.251 4.840 -2.073 1.00 0.00 C ATOM 217 O ASP A 16 5.025 5.799 -2.013 1.00 0.00 O ATOM 218 CB ASP A 16 1.991 5.063 -3.107 1.00 0.00 C ATOM 219 CG ASP A 16 1.399 5.717 -4.335 1.00 0.00 C ATOM 220 OD1 ASP A 16 0.805 4.998 -5.163 1.00 0.00 O ATOM 221 OD2 ASP A 16 1.512 6.952 -4.474 1.00 0.00 O ATOM 0 H ASP A 16 2.876 2.591 -2.993 1.00 0.00 H new ATOM 0 HA ASP A 16 3.866 5.124 -4.156 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.367 4.218 -2.815 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.974 5.773 -2.280 1.00 0.00 H new ATOM 226 N CYS A 17 4.078 3.979 -1.080 1.00 0.00 N ATOM 227 CA CYS A 17 4.791 4.107 0.183 1.00 0.00 C ATOM 228 C CYS A 17 5.959 3.126 0.272 1.00 0.00 C ATOM 229 O CYS A 17 6.907 3.361 1.020 1.00 0.00 O ATOM 230 CB CYS A 17 3.839 3.877 1.359 1.00 0.00 C ATOM 231 SG CYS A 17 2.326 4.887 1.318 1.00 0.00 S ATOM 0 H CYS A 17 3.446 3.180 -1.126 1.00 0.00 H new ATOM 0 HA CYS A 17 5.191 5.120 0.230 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.557 2.824 1.380 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.373 4.083 2.287 1.00 0.00 H new ATOM 0 HG CYS A 17 1.288 4.120 1.475 1.00 0.00 H new ATOM 236 N ASP A 18 5.783 1.966 -0.359 1.00 0.00 N ATOM 237 CA ASP A 18 6.721 0.842 -0.267 1.00 0.00 C ATOM 238 C ASP A 18 6.532 0.115 1.055 1.00 0.00 C ATOM 239 O ASP A 18 7.484 -0.134 1.801 1.00 0.00 O ATOM 240 CB ASP A 18 8.183 1.276 -0.446 1.00 0.00 C ATOM 241 CG ASP A 18 9.068 0.147 -0.943 1.00 0.00 C ATOM 242 OD1 ASP A 18 8.676 -1.031 -0.824 1.00 0.00 O ATOM 243 OD2 ASP A 18 10.173 0.441 -1.454 1.00 0.00 O ATOM 0 H ASP A 18 4.978 1.776 -0.955 1.00 0.00 H new ATOM 0 HA ASP A 18 6.497 0.162 -1.089 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.228 2.106 -1.151 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.568 1.644 0.505 1.00 0.00 H new ATOM 248 N ARG A 19 5.285 -0.250 1.320 1.00 0.00 N ATOM 249 CA ARG A 19 4.941 -1.029 2.499 1.00 0.00 C ATOM 250 C ARG A 19 5.117 -2.513 2.189 1.00 0.00 C ATOM 251 O ARG A 19 5.972 -2.880 1.385 1.00 0.00 O ATOM 252 CB ARG A 19 3.501 -0.738 2.936 1.00 0.00 C ATOM 253 CG ARG A 19 2.995 0.635 2.524 1.00 0.00 C ATOM 254 CD ARG A 19 2.392 1.387 3.697 1.00 0.00 C ATOM 255 NE ARG A 19 1.109 0.821 4.118 1.00 0.00 N ATOM 256 CZ ARG A 19 0.883 0.345 5.350 1.00 0.00 C ATOM 257 NH1 ARG A 19 1.865 0.317 6.244 1.00 0.00 N ATOM 258 NH2 ARG A 19 -0.318 -0.110 5.689 1.00 0.00 N ATOM 0 H ARG A 19 4.489 -0.016 0.727 1.00 0.00 H new ATOM 0 HA ARG A 19 5.603 -0.751 3.319 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.844 -1.498 2.514 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.436 -0.827 4.020 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.817 1.215 2.104 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.247 0.527 1.738 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.088 1.367 4.535 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.253 2.433 3.423 1.00 0.00 H new ATOM 0 HE ARG A 19 0.349 0.787 3.439 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.793 0.658 5.993 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.691 -0.046 7.181 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.078 -0.099 5.009 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.480 -0.470 6.629 1.00 0.00 H new ATOM 272 N SER A 20 4.286 -3.362 2.776 1.00 0.00 N ATOM 273 CA SER A 20 4.339 -4.789 2.488 1.00 0.00 C ATOM 274 C SER A 20 3.102 -5.506 3.016 1.00 0.00 C ATOM 275 O SER A 20 2.789 -5.430 4.203 1.00 0.00 O ATOM 276 CB SER A 20 5.600 -5.410 3.091 1.00 0.00 C ATOM 277 OG SER A 20 6.049 -4.680 4.228 1.00 0.00 O ATOM 0 H SER A 20 3.571 -3.090 3.451 1.00 0.00 H new ATOM 0 HA SER A 20 4.366 -4.908 1.405 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.398 -6.442 3.377 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.389 -5.436 2.339 1.00 0.00 H new ATOM 0 HG SER A 20 6.855 -5.103 4.591 1.00 0.00 H new ATOM 283 N PHE A 21 2.396 -6.189 2.125 1.00 0.00 N ATOM 284 CA PHE A 21 1.201 -6.930 2.494 1.00 0.00 C ATOM 285 C PHE A 21 1.253 -8.316 1.867 1.00 0.00 C ATOM 286 O PHE A 21 1.673 -8.469 0.719 1.00 0.00 O ATOM 287 CB PHE A 21 -0.066 -6.200 2.029 1.00 0.00 C ATOM 288 CG PHE A 21 -0.044 -4.712 2.247 1.00 0.00 C ATOM 289 CD1 PHE A 21 0.637 -3.879 1.371 1.00 0.00 C ATOM 290 CD2 PHE A 21 -0.706 -4.147 3.322 1.00 0.00 C ATOM 291 CE1 PHE A 21 0.655 -2.515 1.562 1.00 0.00 C ATOM 292 CE2 PHE A 21 -0.692 -2.780 3.519 1.00 0.00 C ATOM 293 CZ PHE A 21 -0.009 -1.965 2.637 1.00 0.00 C ATOM 0 H PHE A 21 2.634 -6.244 1.135 1.00 0.00 H new ATOM 0 HA PHE A 21 1.167 -7.014 3.580 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.214 -6.397 0.967 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.925 -6.619 2.554 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.160 -4.306 0.528 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.239 -4.781 4.015 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.188 -1.878 0.871 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.214 -2.349 4.361 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.005 -0.896 2.790 1.00 0.00 H new ATOM 303 N SER A 22 0.868 -9.328 2.624 1.00 0.00 N ATOM 304 CA SER A 22 0.881 -10.689 2.122 1.00 0.00 C ATOM 305 C SER A 22 -0.285 -10.900 1.157 1.00 0.00 C ATOM 306 O SER A 22 -0.243 -11.771 0.287 1.00 0.00 O ATOM 307 CB SER A 22 0.789 -11.673 3.288 1.00 0.00 C ATOM 308 OG SER A 22 0.989 -11.011 4.529 1.00 0.00 O ATOM 0 H SER A 22 0.543 -9.233 3.586 1.00 0.00 H new ATOM 0 HA SER A 22 1.814 -10.864 1.587 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.187 -12.158 3.283 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.535 -12.458 3.166 1.00 0.00 H new ATOM 0 HG SER A 22 0.924 -11.660 5.260 1.00 0.00 H new ATOM 314 N ARG A 23 -1.326 -10.088 1.328 1.00 0.00 N ATOM 315 CA ARG A 23 -2.515 -10.150 0.488 1.00 0.00 C ATOM 316 C ARG A 23 -2.650 -8.908 -0.357 1.00 0.00 C ATOM 317 O ARG A 23 -2.538 -7.781 0.130 1.00 0.00 O ATOM 318 CB ARG A 23 -3.775 -10.313 1.340 1.00 0.00 C ATOM 319 CG ARG A 23 -3.746 -11.517 2.260 1.00 0.00 C ATOM 320 CD ARG A 23 -5.006 -11.602 3.111 1.00 0.00 C ATOM 321 NE ARG A 23 -6.227 -11.393 2.329 1.00 0.00 N ATOM 322 CZ ARG A 23 -6.847 -12.352 1.641 1.00 0.00 C ATOM 323 NH1 ARG A 23 -6.300 -13.556 1.536 1.00 0.00 N ATOM 324 NH2 ARG A 23 -8.003 -12.102 1.041 1.00 0.00 N ATOM 0 H ARG A 23 -1.367 -9.371 2.052 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.404 -11.016 -0.165 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.914 -9.414 1.940 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.639 -10.393 0.681 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.644 -12.426 1.667 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.872 -11.460 2.908 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.050 -12.579 3.593 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.955 -10.857 3.905 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.628 -10.455 2.310 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.403 -13.749 1.982 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.776 -14.288 1.009 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.421 -11.174 1.105 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.475 -12.838 0.515 1.00 0.00 H new ATOM 338 N SER A 24 -2.987 -9.134 -1.607 1.00 0.00 N ATOM 339 CA SER A 24 -3.245 -8.070 -2.546 1.00 0.00 C ATOM 340 C SER A 24 -4.481 -7.287 -2.114 1.00 0.00 C ATOM 341 O SER A 24 -4.593 -6.083 -2.346 1.00 0.00 O ATOM 342 CB SER A 24 -3.442 -8.691 -3.916 1.00 0.00 C ATOM 343 OG SER A 24 -3.697 -10.083 -3.801 1.00 0.00 O ATOM 0 H SER A 24 -3.090 -10.069 -2.002 1.00 0.00 H new ATOM 0 HA SER A 24 -2.408 -7.373 -2.580 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.273 -8.204 -4.426 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.554 -8.528 -4.527 1.00 0.00 H new ATOM 0 HG SER A 24 -2.849 -10.574 -3.823 1.00 0.00 H new ATOM 349 N ASP A 25 -5.356 -7.974 -1.392 1.00 0.00 N ATOM 350 CA ASP A 25 -6.529 -7.364 -0.812 1.00 0.00 C ATOM 351 C ASP A 25 -6.132 -6.339 0.249 1.00 0.00 C ATOM 352 O ASP A 25 -6.656 -5.229 0.271 1.00 0.00 O ATOM 353 CB ASP A 25 -7.413 -8.465 -0.225 1.00 0.00 C ATOM 354 CG ASP A 25 -7.757 -8.262 1.240 1.00 0.00 C ATOM 355 OD1 ASP A 25 -8.789 -7.627 1.539 1.00 0.00 O ATOM 356 OD2 ASP A 25 -7.009 -8.772 2.098 1.00 0.00 O ATOM 0 H ASP A 25 -5.266 -8.971 -1.196 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.089 -6.829 -1.579 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.337 -8.521 -0.801 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.907 -9.424 -0.340 1.00 0.00 H new ATOM 361 N HIS A 26 -5.123 -6.680 1.049 1.00 0.00 N ATOM 362 CA HIS A 26 -4.605 -5.769 2.066 1.00 0.00 C ATOM 363 C HIS A 26 -3.934 -4.570 1.413 1.00 0.00 C ATOM 364 O HIS A 26 -4.077 -3.439 1.881 1.00 0.00 O ATOM 365 CB HIS A 26 -3.611 -6.493 2.979 1.00 0.00 C ATOM 366 CG HIS A 26 -4.226 -7.048 4.226 1.00 0.00 C ATOM 367 ND1 HIS A 26 -3.590 -7.045 5.447 1.00 0.00 N ATOM 368 CD2 HIS A 26 -5.419 -7.651 4.431 1.00 0.00 C ATOM 369 CE1 HIS A 26 -4.366 -7.620 6.346 1.00 0.00 C ATOM 370 NE2 HIS A 26 -5.482 -8.000 5.757 1.00 0.00 N ATOM 0 H HIS A 26 -4.648 -7.582 1.012 1.00 0.00 H new ATOM 0 HA HIS A 26 -5.442 -5.418 2.669 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.147 -7.306 2.422 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.815 -5.801 3.255 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.182 -7.826 3.687 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -4.127 -7.756 7.390 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.263 -8.474 6.211 1.00 0.00 H new ATOM 379 N LEU A 27 -3.289 -4.819 0.275 1.00 0.00 N ATOM 380 CA LEU A 27 -2.688 -3.758 -0.527 1.00 0.00 C ATOM 381 C LEU A 27 -3.730 -2.700 -0.862 1.00 0.00 C ATOM 382 O LEU A 27 -3.600 -1.534 -0.480 1.00 0.00 O ATOM 383 CB LEU A 27 -2.135 -4.330 -1.838 1.00 0.00 C ATOM 384 CG LEU A 27 -1.194 -3.416 -2.634 1.00 0.00 C ATOM 385 CD1 LEU A 27 -0.618 -2.308 -1.766 1.00 0.00 C ATOM 386 CD2 LEU A 27 -0.090 -4.220 -3.285 1.00 0.00 C ATOM 0 H LEU A 27 -3.169 -5.754 -0.114 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.879 -3.312 0.051 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.603 -5.254 -1.611 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.977 -4.595 -2.478 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.783 -2.942 -3.419 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.043 -1.682 -2.366 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.429 -1.700 -1.366 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.054 -2.747 -0.943 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.565 -3.552 -3.844 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.487 -4.735 -2.517 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.526 -4.953 -3.964 1.00 0.00 H new ATOM 398 N ALA A 28 -4.740 -3.119 -1.616 1.00 0.00 N ATOM 399 CA ALA A 28 -5.790 -2.221 -2.073 1.00 0.00 C ATOM 400 C ALA A 28 -6.468 -1.506 -0.909 1.00 0.00 C ATOM 401 O ALA A 28 -6.822 -0.336 -1.024 1.00 0.00 O ATOM 402 CB ALA A 28 -6.816 -2.987 -2.893 1.00 0.00 C ATOM 0 H ALA A 28 -4.853 -4.084 -1.925 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.326 -1.460 -2.701 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.596 -2.304 -3.229 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.329 -3.435 -3.759 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.260 -3.771 -2.280 1.00 0.00 H new ATOM 408 N LEU A 29 -6.640 -2.211 0.208 1.00 0.00 N ATOM 409 CA LEU A 29 -7.276 -1.632 1.387 1.00 0.00 C ATOM 410 C LEU A 29 -6.515 -0.399 1.868 1.00 0.00 C ATOM 411 O LEU A 29 -7.108 0.653 2.106 1.00 0.00 O ATOM 412 CB LEU A 29 -7.365 -2.660 2.514 1.00 0.00 C ATOM 413 CG LEU A 29 -8.295 -3.842 2.242 1.00 0.00 C ATOM 414 CD1 LEU A 29 -8.329 -4.778 3.439 1.00 0.00 C ATOM 415 CD2 LEU A 29 -9.694 -3.357 1.910 1.00 0.00 C ATOM 0 H LEU A 29 -6.348 -3.182 0.320 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.285 -1.330 1.105 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.365 -3.044 2.715 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.700 -2.155 3.420 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.909 -4.391 1.383 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.996 -5.614 3.228 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.325 -5.155 3.635 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.690 -4.237 4.314 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.340 -4.214 1.720 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -10.089 -2.784 2.749 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.659 -2.725 1.023 1.00 0.00 H new ATOM 427 N HIS A 30 -5.196 -0.512 1.953 1.00 0.00 N ATOM 428 CA HIS A 30 -4.368 0.619 2.345 1.00 0.00 C ATOM 429 C HIS A 30 -4.328 1.653 1.224 1.00 0.00 C ATOM 430 O HIS A 30 -4.258 2.858 1.472 1.00 0.00 O ATOM 431 CB HIS A 30 -2.939 0.164 2.699 1.00 0.00 C ATOM 432 CG HIS A 30 -1.896 1.225 2.488 1.00 0.00 C ATOM 433 ND1 HIS A 30 -1.685 2.273 3.348 1.00 0.00 N ATOM 434 CD2 HIS A 30 -1.051 1.417 1.445 1.00 0.00 C ATOM 435 CE1 HIS A 30 -0.747 3.063 2.810 1.00 0.00 C ATOM 436 NE2 HIS A 30 -0.326 2.586 1.649 1.00 0.00 N ATOM 0 H HIS A 30 -4.680 -1.370 1.757 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.809 1.072 3.233 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.916 -0.153 3.742 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.685 -0.707 2.096 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.158 2.424 4.239 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.956 0.764 0.590 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.381 3.972 3.265 1.00 0.00 H new ATOM 444 N ARG A 31 -4.327 1.171 -0.009 1.00 0.00 N ATOM 445 CA ARG A 31 -4.203 2.045 -1.164 1.00 0.00 C ATOM 446 C ARG A 31 -5.495 2.817 -1.427 1.00 0.00 C ATOM 447 O ARG A 31 -5.567 3.615 -2.359 1.00 0.00 O ATOM 448 CB ARG A 31 -3.797 1.245 -2.403 1.00 0.00 C ATOM 449 CG ARG A 31 -2.352 0.771 -2.358 1.00 0.00 C ATOM 450 CD ARG A 31 -1.777 0.556 -3.747 1.00 0.00 C ATOM 451 NE ARG A 31 -1.255 1.793 -4.328 1.00 0.00 N ATOM 452 CZ ARG A 31 -1.693 2.318 -5.475 1.00 0.00 C ATOM 453 NH1 ARG A 31 -2.602 1.675 -6.195 1.00 0.00 N ATOM 454 NH2 ARG A 31 -1.192 3.462 -5.926 1.00 0.00 N ATOM 0 H ARG A 31 -4.411 0.180 -0.235 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.421 2.772 -0.944 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.454 0.381 -2.502 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.944 1.861 -3.290 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.747 1.505 -1.825 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.294 -0.160 -1.794 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -0.979 -0.185 -3.697 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.550 0.148 -4.399 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.513 2.283 -3.828 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.967 0.779 -5.873 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.936 2.077 -7.071 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.468 3.946 -5.395 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.532 3.857 -6.803 1.00 0.00 H new ATOM 468 N LYS A 32 -6.480 2.638 -0.554 1.00 0.00 N ATOM 469 CA LYS A 32 -7.738 3.371 -0.642 1.00 0.00 C ATOM 470 C LYS A 32 -7.494 4.874 -0.513 1.00 0.00 C ATOM 471 O LYS A 32 -8.175 5.684 -1.144 1.00 0.00 O ATOM 472 CB LYS A 32 -8.700 2.907 0.456 1.00 0.00 C ATOM 473 CG LYS A 32 -9.932 2.187 -0.070 1.00 0.00 C ATOM 474 CD LYS A 32 -9.555 1.039 -0.989 1.00 0.00 C ATOM 475 CE LYS A 32 -10.547 -0.107 -0.889 1.00 0.00 C ATOM 476 NZ LYS A 32 -11.447 -0.163 -2.073 1.00 0.00 N ATOM 0 H LYS A 32 -6.430 1.986 0.229 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.184 3.170 -1.616 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.166 2.244 1.137 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.017 3.773 1.037 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.518 1.807 0.767 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.565 2.892 -0.608 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.512 1.395 -2.018 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.558 0.681 -0.734 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.006 -1.049 -0.798 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.144 0.006 0.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.110 -0.958 -1.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.982 0.726 -2.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.880 -0.297 -2.934 1.00 0.00 H new ATOM 490 N ARG A 33 -6.484 5.234 0.272 1.00 0.00 N ATOM 491 CA ARG A 33 -6.122 6.635 0.472 1.00 0.00 C ATOM 492 C ARG A 33 -5.328 7.166 -0.720 1.00 0.00 C ATOM 493 O ARG A 33 -5.020 8.355 -0.798 1.00 0.00 O ATOM 494 CB ARG A 33 -5.309 6.798 1.760 1.00 0.00 C ATOM 495 CG ARG A 33 -3.943 6.128 1.721 1.00 0.00 C ATOM 496 CD ARG A 33 -2.988 6.749 2.727 1.00 0.00 C ATOM 497 NE ARG A 33 -3.146 6.179 4.065 1.00 0.00 N ATOM 498 CZ ARG A 33 -2.189 6.179 4.992 1.00 0.00 C ATOM 499 NH1 ARG A 33 -0.969 6.603 4.690 1.00 0.00 N ATOM 500 NH2 ARG A 33 -2.444 5.724 6.212 1.00 0.00 N ATOM 0 H ARG A 33 -5.899 4.573 0.783 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.042 7.214 0.560 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.175 7.861 1.960 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.880 6.386 2.592 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.053 5.064 1.931 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -3.523 6.214 0.719 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.962 6.601 2.390 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.158 7.825 2.770 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.043 5.756 4.303 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.762 6.930 3.746 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.238 6.602 5.401 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.374 5.373 6.442 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.710 5.725 6.920 1.00 0.00 H new ATOM 514 N HIS A 34 -5.015 6.280 -1.654 1.00 0.00 N ATOM 515 CA HIS A 34 -4.269 6.656 -2.845 1.00 0.00 C ATOM 516 C HIS A 34 -5.210 6.802 -4.033 1.00 0.00 C ATOM 517 O HIS A 34 -4.783 7.079 -5.150 1.00 0.00 O ATOM 518 CB HIS A 34 -3.187 5.615 -3.147 1.00 0.00 C ATOM 519 CG HIS A 34 -2.141 5.506 -2.076 1.00 0.00 C ATOM 520 ND1 HIS A 34 -1.379 6.563 -1.642 1.00 0.00 N ATOM 521 CD2 HIS A 34 -1.736 4.432 -1.349 1.00 0.00 C ATOM 522 CE1 HIS A 34 -0.551 6.108 -0.690 1.00 0.00 C ATOM 523 NE2 HIS A 34 -0.723 4.813 -0.472 1.00 0.00 N ATOM 0 H HIS A 34 -5.267 5.293 -1.609 1.00 0.00 H new ATOM 0 HA HIS A 34 -3.785 7.616 -2.664 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -3.659 4.642 -3.282 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -2.704 5.869 -4.090 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.139 3.434 -1.438 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.167 6.722 -0.166 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -0.223 4.223 0.193 1.00 0.00 H new