USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 207 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 40:sc= 0.0528 USER MOD Set 1.2: A 18 CYS SG : rot -29:sc= -0.131 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.0488 K(o=-1.3,f=-6.3!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.19 K(o=-1.3,f=-5.7) USER MOD Single : A 11 ASN : amide:sc= -0.882 K(o=-0.88,f=-4.1!) USER MOD Single : A 14 LYS NZ :NH3+ 136:sc= 0.469 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0144) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0865 X(o=-0.086,f=-0.57) USER MOD Single : A 34 THR OG1 : rot -19:sc= 0.835 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 11 11.644 10.214 -3.824 1.00 0.00 N ATOM 99 CA ASN A 11 11.979 9.346 -4.947 1.00 0.00 C ATOM 100 C ASN A 11 10.862 9.346 -5.987 1.00 0.00 C ATOM 101 O ASN A 11 9.719 9.708 -5.707 1.00 0.00 O ATOM 102 CB ASN A 11 12.232 7.919 -4.456 1.00 0.00 C ATOM 103 CG ASN A 11 13.711 7.603 -4.336 1.00 0.00 C ATOM 104 OD1 ASN A 11 14.488 7.856 -5.256 1.00 0.00 O ATOM 105 ND2 ASN A 11 14.106 7.048 -3.196 1.00 0.00 N ATOM 0 HA ASN A 11 12.886 9.730 -5.413 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.754 7.781 -3.486 1.00 0.00 H new ATOM 0 HB3 ASN A 11 11.767 7.213 -5.144 1.00 0.00 H new ATOM 0 HD21 ASN A 11 15.089 6.814 -3.056 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.426 6.856 -2.460 1.00 0.00 H new ATOM 112 N PRO A 12 11.200 8.931 -7.217 1.00 0.00 N ATOM 113 CA PRO A 12 10.240 8.874 -8.324 1.00 0.00 C ATOM 114 C PRO A 12 9.199 7.776 -8.132 1.00 0.00 C ATOM 115 O PRO A 12 8.021 7.963 -8.437 1.00 0.00 O ATOM 116 CB PRO A 12 11.119 8.571 -9.540 1.00 0.00 C ATOM 117 CG PRO A 12 12.316 7.883 -8.980 1.00 0.00 C ATOM 118 CD PRO A 12 12.544 8.486 -7.622 1.00 0.00 C ATOM 0 HA PRO A 12 9.667 9.797 -8.415 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.598 7.937 -10.257 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.397 9.485 -10.065 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.149 6.808 -8.907 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.185 8.028 -9.622 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.954 7.758 -6.922 1.00 0.00 H new ATOM 0 HD3 PRO A 12 13.247 9.318 -7.664 1.00 0.00 H new ATOM 126 N PHE A 13 9.642 6.630 -7.625 1.00 0.00 N ATOM 127 CA PHE A 13 8.748 5.501 -7.393 1.00 0.00 C ATOM 128 C PHE A 13 7.776 5.801 -6.255 1.00 0.00 C ATOM 129 O PHE A 13 8.123 5.683 -5.080 1.00 0.00 O ATOM 130 CB PHE A 13 9.555 4.242 -7.071 1.00 0.00 C ATOM 131 CG PHE A 13 10.601 3.920 -8.100 1.00 0.00 C ATOM 132 CD1 PHE A 13 10.290 3.139 -9.201 1.00 0.00 C ATOM 133 CD2 PHE A 13 11.894 4.400 -7.967 1.00 0.00 C ATOM 134 CE1 PHE A 13 11.251 2.840 -10.149 1.00 0.00 C ATOM 135 CE2 PHE A 13 12.858 4.106 -8.912 1.00 0.00 C ATOM 136 CZ PHE A 13 12.536 3.326 -10.005 1.00 0.00 C ATOM 0 H PHE A 13 10.614 6.459 -7.367 1.00 0.00 H new ATOM 0 HA PHE A 13 8.173 5.333 -8.303 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.037 4.367 -6.102 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.873 3.396 -6.981 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.286 2.760 -9.320 1.00 0.00 H new ATOM 0 HD2 PHE A 13 12.151 5.011 -7.115 1.00 0.00 H new ATOM 0 HE1 PHE A 13 10.997 2.227 -11.001 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.862 4.486 -8.796 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.287 3.096 -10.746 1.00 0.00 H new ATOM 146 N LYS A 14 6.558 6.192 -6.614 1.00 0.00 N ATOM 147 CA LYS A 14 5.534 6.509 -5.625 1.00 0.00 C ATOM 148 C LYS A 14 4.284 5.663 -5.845 1.00 0.00 C ATOM 149 O LYS A 14 3.791 5.545 -6.968 1.00 0.00 O ATOM 150 CB LYS A 14 5.175 7.995 -5.691 1.00 0.00 C ATOM 151 CG LYS A 14 5.029 8.647 -4.327 1.00 0.00 C ATOM 152 CD LYS A 14 3.569 8.862 -3.966 1.00 0.00 C ATOM 153 CE LYS A 14 3.367 10.168 -3.213 1.00 0.00 C ATOM 154 NZ LYS A 14 1.996 10.715 -3.408 1.00 0.00 N ATOM 0 H LYS A 14 6.256 6.297 -7.582 1.00 0.00 H new ATOM 0 HA LYS A 14 5.936 6.282 -4.638 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.945 8.521 -6.255 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.241 8.110 -6.241 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.504 8.021 -3.571 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.551 9.604 -4.322 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.966 8.867 -4.874 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.218 8.030 -3.355 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.545 10.005 -2.150 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.101 10.899 -3.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.620 11.044 -2.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.032 11.512 -4.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.377 9.972 -3.790 1.00 0.00 H new ATOM 168 N CYS A 15 3.775 5.076 -4.767 1.00 0.00 N ATOM 169 CA CYS A 15 2.582 4.241 -4.842 1.00 0.00 C ATOM 170 C CYS A 15 1.361 5.071 -5.230 1.00 0.00 C ATOM 171 O CYS A 15 1.257 6.244 -4.874 1.00 0.00 O ATOM 172 CB CYS A 15 2.335 3.547 -3.501 1.00 0.00 C ATOM 173 SG CYS A 15 0.943 2.371 -3.518 1.00 0.00 S ATOM 0 H CYS A 15 4.170 5.163 -3.831 1.00 0.00 H new ATOM 0 HA CYS A 15 2.745 3.485 -5.610 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.241 3.017 -3.206 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.147 4.305 -2.741 1.00 0.00 H new ATOM 0 HG CYS A 15 0.948 1.709 -4.637 1.00 0.00 H new ATOM 178 N SER A 16 0.441 4.452 -5.962 1.00 0.00 N ATOM 179 CA SER A 16 -0.771 5.133 -6.402 1.00 0.00 C ATOM 180 C SER A 16 -1.866 5.031 -5.344 1.00 0.00 C ATOM 181 O SER A 16 -2.630 5.973 -5.132 1.00 0.00 O ATOM 182 CB SER A 16 -1.265 4.539 -7.722 1.00 0.00 C ATOM 183 OG SER A 16 -1.753 5.551 -8.586 1.00 0.00 O ATOM 0 H SER A 16 0.512 3.480 -6.263 1.00 0.00 H new ATOM 0 HA SER A 16 -0.532 6.186 -6.553 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.452 4.001 -8.209 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.054 3.813 -7.525 1.00 0.00 H new ATOM 0 HG SER A 16 -2.061 5.146 -9.423 1.00 0.00 H new ATOM 189 N LYS A 17 -1.935 3.881 -4.683 1.00 0.00 N ATOM 190 CA LYS A 17 -2.934 3.654 -3.645 1.00 0.00 C ATOM 191 C LYS A 17 -2.744 4.624 -2.484 1.00 0.00 C ATOM 192 O LYS A 17 -3.672 5.335 -2.096 1.00 0.00 O ATOM 193 CB LYS A 17 -2.853 2.212 -3.137 1.00 0.00 C ATOM 194 CG LYS A 17 -3.091 1.173 -4.219 1.00 0.00 C ATOM 195 CD LYS A 17 -4.404 0.437 -4.005 1.00 0.00 C ATOM 196 CE LYS A 17 -4.670 -0.562 -5.121 1.00 0.00 C ATOM 197 NZ LYS A 17 -5.798 -1.477 -4.788 1.00 0.00 N ATOM 0 H LYS A 17 -1.311 3.091 -4.847 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.918 3.825 -4.080 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.871 2.046 -2.695 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.587 2.073 -2.344 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.099 1.658 -5.195 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.269 0.458 -4.225 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.379 -0.083 -3.048 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.222 1.156 -3.956 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.897 -0.026 -6.042 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.770 -1.148 -5.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.840 -2.245 -5.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.650 -1.880 -3.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.692 -0.946 -4.802 1.00 0.00 H new ATOM 211 N CYS A 18 -1.535 4.651 -1.933 1.00 0.00 N ATOM 212 CA CYS A 18 -1.221 5.535 -0.817 1.00 0.00 C ATOM 213 C CYS A 18 -0.063 6.464 -1.168 1.00 0.00 C ATOM 214 O CYS A 18 0.394 6.500 -2.311 1.00 0.00 O ATOM 215 CB CYS A 18 -0.873 4.716 0.427 1.00 0.00 C ATOM 216 SG CYS A 18 0.557 3.608 0.212 1.00 0.00 S ATOM 0 H CYS A 18 -0.756 4.070 -2.242 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.101 6.143 -0.609 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.670 5.398 1.253 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.741 4.121 0.711 1.00 0.00 H new ATOM 0 HG CYS A 18 0.645 3.250 -1.035 1.00 0.00 H new ATOM 221 N ASP A 19 0.407 7.215 -0.178 1.00 0.00 N ATOM 222 CA ASP A 19 1.512 8.144 -0.381 1.00 0.00 C ATOM 223 C ASP A 19 2.840 7.502 0.009 1.00 0.00 C ATOM 224 O ASP A 19 3.609 8.067 0.787 1.00 0.00 O ATOM 225 CB ASP A 19 1.290 9.420 0.432 1.00 0.00 C ATOM 226 CG ASP A 19 0.389 10.410 -0.279 1.00 0.00 C ATOM 227 OD1 ASP A 19 -0.811 10.106 -0.445 1.00 0.00 O ATOM 228 OD2 ASP A 19 0.883 11.488 -0.670 1.00 0.00 O ATOM 0 H ASP A 19 0.040 7.198 0.773 1.00 0.00 H new ATOM 0 HA ASP A 19 1.549 8.400 -1.440 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.852 9.161 1.396 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.252 9.890 0.635 1.00 0.00 H new ATOM 233 N ARG A 20 3.102 6.318 -0.535 1.00 0.00 N ATOM 234 CA ARG A 20 4.335 5.598 -0.242 1.00 0.00 C ATOM 235 C ARG A 20 5.362 5.805 -1.351 1.00 0.00 C ATOM 236 O ARG A 20 5.005 6.035 -2.507 1.00 0.00 O ATOM 237 CB ARG A 20 4.051 4.105 -0.068 1.00 0.00 C ATOM 238 CG ARG A 20 3.752 3.706 1.368 1.00 0.00 C ATOM 239 CD ARG A 20 5.001 3.209 2.080 1.00 0.00 C ATOM 240 NE ARG A 20 4.899 3.356 3.529 1.00 0.00 N ATOM 241 CZ ARG A 20 4.246 2.503 4.310 1.00 0.00 C ATOM 242 NH1 ARG A 20 3.639 1.448 3.784 1.00 0.00 N ATOM 243 NH2 ARG A 20 4.199 2.705 5.621 1.00 0.00 N ATOM 0 H ARG A 20 2.476 5.837 -1.181 1.00 0.00 H new ATOM 0 HA ARG A 20 4.744 5.993 0.688 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.205 3.829 -0.697 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.911 3.536 -0.423 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.341 4.560 1.906 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.991 2.926 1.379 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.166 2.160 1.833 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.868 3.762 1.720 1.00 0.00 H new ATOM 0 HE ARG A 20 5.354 4.158 3.965 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.673 1.290 2.777 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.138 0.795 4.386 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.664 3.516 6.029 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.697 2.050 6.220 1.00 0.00 H new ATOM 257 N VAL A 21 6.639 5.723 -0.992 1.00 0.00 N ATOM 258 CA VAL A 21 7.718 5.900 -1.956 1.00 0.00 C ATOM 259 C VAL A 21 8.757 4.792 -1.829 1.00 0.00 C ATOM 260 O VAL A 21 8.913 4.192 -0.766 1.00 0.00 O ATOM 261 CB VAL A 21 8.413 7.263 -1.776 1.00 0.00 C ATOM 262 CG1 VAL A 21 9.236 7.610 -3.008 1.00 0.00 C ATOM 263 CG2 VAL A 21 7.388 8.349 -1.487 1.00 0.00 C ATOM 0 H VAL A 21 6.952 5.535 -0.040 1.00 0.00 H new ATOM 0 HA VAL A 21 7.266 5.858 -2.947 1.00 0.00 H new ATOM 0 HB VAL A 21 9.089 7.197 -0.924 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.719 8.576 -2.862 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.996 6.844 -3.166 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.583 7.659 -3.880 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.896 9.305 -1.363 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.686 8.417 -2.318 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.847 8.104 -0.573 1.00 0.00 H new ATOM 273 N PHE A 22 9.466 4.525 -2.921 1.00 0.00 N ATOM 274 CA PHE A 22 10.491 3.487 -2.932 1.00 0.00 C ATOM 275 C PHE A 22 11.681 3.908 -3.790 1.00 0.00 C ATOM 276 O PHE A 22 11.683 4.987 -4.384 1.00 0.00 O ATOM 277 CB PHE A 22 9.910 2.172 -3.456 1.00 0.00 C ATOM 278 CG PHE A 22 8.740 1.673 -2.656 1.00 0.00 C ATOM 279 CD1 PHE A 22 7.463 2.154 -2.897 1.00 0.00 C ATOM 280 CD2 PHE A 22 8.918 0.723 -1.664 1.00 0.00 C ATOM 281 CE1 PHE A 22 6.386 1.697 -2.162 1.00 0.00 C ATOM 282 CE2 PHE A 22 7.845 0.261 -0.926 1.00 0.00 C ATOM 283 CZ PHE A 22 6.577 0.748 -1.176 1.00 0.00 C ATOM 0 H PHE A 22 9.350 5.013 -3.809 1.00 0.00 H new ATOM 0 HA PHE A 22 10.836 3.341 -1.908 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.600 2.308 -4.492 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.692 1.412 -3.454 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.308 2.894 -3.668 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.907 0.339 -1.465 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.396 2.081 -2.358 1.00 0.00 H new ATOM 0 HE2 PHE A 22 7.998 -0.480 -0.155 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.736 0.388 -0.602 1.00 0.00 H new ATOM 293 N THR A 23 12.693 3.048 -3.849 1.00 0.00 N ATOM 294 CA THR A 23 13.890 3.329 -4.632 1.00 0.00 C ATOM 295 C THR A 23 13.949 2.456 -5.880 1.00 0.00 C ATOM 296 O THR A 23 14.646 2.779 -6.841 1.00 0.00 O ATOM 297 CB THR A 23 15.169 3.106 -3.803 1.00 0.00 C ATOM 298 OG1 THR A 23 16.325 3.286 -4.627 1.00 0.00 O ATOM 299 CG2 THR A 23 15.184 1.711 -3.196 1.00 0.00 C ATOM 0 H THR A 23 12.707 2.151 -3.364 1.00 0.00 H new ATOM 0 HA THR A 23 13.835 4.377 -4.927 1.00 0.00 H new ATOM 0 HB THR A 23 15.183 3.837 -2.994 1.00 0.00 H new ATOM 0 HG1 THR A 23 17.134 3.144 -4.092 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.097 1.577 -2.615 1.00 0.00 H new ATOM 0 HG22 THR A 23 14.318 1.588 -2.545 1.00 0.00 H new ATOM 0 HG23 THR A 23 15.148 0.967 -3.992 1.00 0.00 H new ATOM 307 N GLN A 24 13.213 1.350 -5.858 1.00 0.00 N ATOM 308 CA GLN A 24 13.182 0.430 -6.989 1.00 0.00 C ATOM 309 C GLN A 24 11.749 0.041 -7.336 1.00 0.00 C ATOM 310 O GLN A 24 10.826 0.272 -6.554 1.00 0.00 O ATOM 311 CB GLN A 24 14.002 -0.823 -6.677 1.00 0.00 C ATOM 312 CG GLN A 24 15.424 -0.767 -7.211 1.00 0.00 C ATOM 313 CD GLN A 24 15.511 -1.124 -8.681 1.00 0.00 C ATOM 314 OE1 GLN A 24 15.610 -0.247 -9.540 1.00 0.00 O ATOM 315 NE2 GLN A 24 15.473 -2.418 -8.980 1.00 0.00 N ATOM 0 H GLN A 24 12.630 1.069 -5.070 1.00 0.00 H new ATOM 0 HA GLN A 24 13.619 0.937 -7.849 1.00 0.00 H new ATOM 0 HB2 GLN A 24 14.034 -0.967 -5.597 1.00 0.00 H new ATOM 0 HB3 GLN A 24 13.498 -1.692 -7.100 1.00 0.00 H new ATOM 0 HG2 GLN A 24 15.825 0.235 -7.060 1.00 0.00 H new ATOM 0 HG3 GLN A 24 16.050 -1.450 -6.638 1.00 0.00 H new ATOM 0 HE21 GLN A 24 15.390 -3.111 -8.236 1.00 0.00 H new ATOM 0 HE22 GLN A 24 15.527 -2.718 -9.953 1.00 0.00 H new ATOM 324 N ARG A 25 11.569 -0.550 -8.512 1.00 0.00 N ATOM 325 CA ARG A 25 10.248 -0.970 -8.963 1.00 0.00 C ATOM 326 C ARG A 25 9.831 -2.272 -8.286 1.00 0.00 C ATOM 327 O ARG A 25 8.673 -2.442 -7.904 1.00 0.00 O ATOM 328 CB ARG A 25 10.236 -1.147 -10.482 1.00 0.00 C ATOM 329 CG ARG A 25 8.842 -1.125 -11.087 1.00 0.00 C ATOM 330 CD ARG A 25 8.258 0.279 -11.091 1.00 0.00 C ATOM 331 NE ARG A 25 7.275 0.460 -12.155 1.00 0.00 N ATOM 332 CZ ARG A 25 6.830 1.648 -12.551 1.00 0.00 C ATOM 333 NH1 ARG A 25 7.280 2.754 -11.975 1.00 0.00 N ATOM 334 NH2 ARG A 25 5.935 1.731 -13.527 1.00 0.00 N ATOM 0 H ARG A 25 12.322 -0.749 -9.171 1.00 0.00 H new ATOM 0 HA ARG A 25 9.535 -0.193 -8.689 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.832 -0.356 -10.936 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.717 -2.092 -10.733 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.881 -1.507 -12.107 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.189 -1.790 -10.522 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.790 0.480 -10.127 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.062 1.005 -11.213 1.00 0.00 H new ATOM 0 HE ARG A 25 6.910 -0.371 -12.620 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.970 2.695 -11.226 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.937 3.664 -12.281 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.588 0.882 -13.974 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.594 2.643 -13.830 1.00 0.00 H new ATOM 348 N ASN A 26 10.782 -3.189 -8.140 1.00 0.00 N ATOM 349 CA ASN A 26 10.513 -4.476 -7.510 1.00 0.00 C ATOM 350 C ASN A 26 9.972 -4.287 -6.096 1.00 0.00 C ATOM 351 O ASN A 26 9.094 -5.028 -5.652 1.00 0.00 O ATOM 352 CB ASN A 26 11.785 -5.325 -7.472 1.00 0.00 C ATOM 353 CG ASN A 26 12.105 -5.948 -8.817 1.00 0.00 C ATOM 354 OD1 ASN A 26 11.635 -5.484 -9.856 1.00 0.00 O ATOM 355 ND2 ASN A 26 12.907 -7.006 -8.803 1.00 0.00 N ATOM 0 H ASN A 26 11.746 -3.064 -8.450 1.00 0.00 H new ATOM 0 HA ASN A 26 9.758 -4.992 -8.103 1.00 0.00 H new ATOM 0 HB2 ASN A 26 12.623 -4.705 -7.153 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.670 -6.113 -6.728 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.157 -7.468 -9.677 1.00 0.00 H new ATOM 0 HD22 ASN A 26 13.274 -7.356 -7.918 1.00 0.00 H new ATOM 362 N TYR A 27 10.502 -3.292 -5.394 1.00 0.00 N ATOM 363 CA TYR A 27 10.074 -3.006 -4.030 1.00 0.00 C ATOM 364 C TYR A 27 8.696 -2.351 -4.017 1.00 0.00 C ATOM 365 O TYR A 27 7.887 -2.596 -3.121 1.00 0.00 O ATOM 366 CB TYR A 27 11.089 -2.098 -3.334 1.00 0.00 C ATOM 367 CG TYR A 27 12.424 -2.763 -3.082 1.00 0.00 C ATOM 368 CD1 TYR A 27 12.494 -4.071 -2.620 1.00 0.00 C ATOM 369 CD2 TYR A 27 13.614 -2.083 -3.307 1.00 0.00 C ATOM 370 CE1 TYR A 27 13.710 -4.683 -2.387 1.00 0.00 C ATOM 371 CE2 TYR A 27 14.836 -2.687 -3.078 1.00 0.00 C ATOM 372 CZ TYR A 27 14.878 -3.987 -2.618 1.00 0.00 C ATOM 373 OH TYR A 27 16.093 -4.592 -2.389 1.00 0.00 O ATOM 0 H TYR A 27 11.229 -2.670 -5.747 1.00 0.00 H new ATOM 0 HA TYR A 27 10.012 -3.951 -3.490 1.00 0.00 H new ATOM 0 HB2 TYR A 27 11.245 -1.208 -3.943 1.00 0.00 H new ATOM 0 HB3 TYR A 27 10.673 -1.764 -2.383 1.00 0.00 H new ATOM 0 HD1 TYR A 27 11.581 -4.619 -2.440 1.00 0.00 H new ATOM 0 HD2 TYR A 27 13.584 -1.065 -3.667 1.00 0.00 H new ATOM 0 HE1 TYR A 27 13.746 -5.700 -2.026 1.00 0.00 H new ATOM 0 HE2 TYR A 27 15.752 -2.145 -3.258 1.00 0.00 H new ATOM 0 HH TYR A 27 16.816 -3.966 -2.602 1.00 0.00 H new ATOM 383 N LEU A 28 8.435 -1.517 -5.018 1.00 0.00 N ATOM 384 CA LEU A 28 7.155 -0.826 -5.124 1.00 0.00 C ATOM 385 C LEU A 28 6.044 -1.794 -5.515 1.00 0.00 C ATOM 386 O LEU A 28 4.936 -1.732 -4.983 1.00 0.00 O ATOM 387 CB LEU A 28 7.247 0.304 -6.151 1.00 0.00 C ATOM 388 CG LEU A 28 5.916 0.858 -6.660 1.00 0.00 C ATOM 389 CD1 LEU A 28 5.017 1.243 -5.495 1.00 0.00 C ATOM 390 CD2 LEU A 28 6.150 2.053 -7.573 1.00 0.00 C ATOM 0 H LEU A 28 9.093 -1.303 -5.768 1.00 0.00 H new ATOM 0 HA LEU A 28 6.916 -0.404 -4.148 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.814 1.124 -5.710 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.819 -0.055 -7.006 1.00 0.00 H new ATOM 0 HG LEU A 28 5.416 0.079 -7.235 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.074 1.635 -5.877 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.822 0.364 -4.880 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.510 2.006 -4.892 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.192 2.434 -7.926 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.671 2.836 -7.022 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.755 1.746 -8.426 1.00 0.00 H new ATOM 402 N VAL A 29 6.349 -2.692 -6.447 1.00 0.00 N ATOM 403 CA VAL A 29 5.377 -3.676 -6.907 1.00 0.00 C ATOM 404 C VAL A 29 4.885 -4.543 -5.754 1.00 0.00 C ATOM 405 O VAL A 29 3.681 -4.705 -5.558 1.00 0.00 O ATOM 406 CB VAL A 29 5.973 -4.584 -8.000 1.00 0.00 C ATOM 407 CG1 VAL A 29 4.961 -5.634 -8.432 1.00 0.00 C ATOM 408 CG2 VAL A 29 6.433 -3.755 -9.189 1.00 0.00 C ATOM 0 H VAL A 29 7.262 -2.758 -6.898 1.00 0.00 H new ATOM 0 HA VAL A 29 4.537 -3.121 -7.324 1.00 0.00 H new ATOM 0 HB VAL A 29 6.841 -5.098 -7.587 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.400 -6.266 -9.204 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.685 -6.248 -7.575 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.072 -5.142 -8.827 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.851 -4.413 -9.951 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.584 -3.212 -9.604 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.194 -3.045 -8.865 1.00 0.00 H new ATOM 418 N GLN A 30 5.824 -5.097 -4.994 1.00 0.00 N ATOM 419 CA GLN A 30 5.485 -5.948 -3.860 1.00 0.00 C ATOM 420 C GLN A 30 4.499 -5.248 -2.930 1.00 0.00 C ATOM 421 O GLN A 30 3.655 -5.891 -2.305 1.00 0.00 O ATOM 422 CB GLN A 30 6.748 -6.332 -3.088 1.00 0.00 C ATOM 423 CG GLN A 30 7.685 -7.240 -3.868 1.00 0.00 C ATOM 424 CD GLN A 30 7.798 -8.624 -3.260 1.00 0.00 C ATOM 425 OE1 GLN A 30 6.832 -9.153 -2.709 1.00 0.00 O ATOM 426 NE2 GLN A 30 8.981 -9.219 -3.357 1.00 0.00 N ATOM 0 H GLN A 30 6.825 -4.972 -5.143 1.00 0.00 H new ATOM 0 HA GLN A 30 5.014 -6.853 -4.245 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.283 -5.424 -2.809 1.00 0.00 H new ATOM 0 HB3 GLN A 30 6.461 -6.830 -2.162 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.329 -7.326 -4.895 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.674 -6.784 -3.911 1.00 0.00 H new ATOM 0 HE21 GLN A 30 9.754 -8.744 -3.822 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.116 -10.151 -2.966 1.00 0.00 H new ATOM 435 N HIS A 31 4.613 -3.926 -2.842 1.00 0.00 N ATOM 436 CA HIS A 31 3.732 -3.138 -1.988 1.00 0.00 C ATOM 437 C HIS A 31 2.399 -2.871 -2.681 1.00 0.00 C ATOM 438 O HIS A 31 1.368 -2.724 -2.027 1.00 0.00 O ATOM 439 CB HIS A 31 4.400 -1.815 -1.612 1.00 0.00 C ATOM 440 CG HIS A 31 3.478 -0.851 -0.931 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.401 -0.724 0.440 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.592 0.037 -1.440 1.00 0.00 C ATOM 443 CE1 HIS A 31 2.507 0.199 0.745 1.00 0.00 C ATOM 444 NE2 HIS A 31 2.001 0.677 -0.378 1.00 0.00 N ATOM 0 H HIS A 31 5.307 -3.379 -3.352 1.00 0.00 H new ATOM 0 HA HIS A 31 3.540 -3.710 -1.080 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.248 -2.018 -0.958 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.798 -1.349 -2.514 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.388 0.210 -2.486 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.236 0.510 1.743 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.288 1.403 -0.445 1.00 0.00 H new ATOM 452 N GLU A 32 2.431 -2.808 -4.009 1.00 0.00 N ATOM 453 CA GLU A 32 1.226 -2.556 -4.790 1.00 0.00 C ATOM 454 C GLU A 32 0.344 -3.800 -4.846 1.00 0.00 C ATOM 455 O GLU A 32 -0.881 -3.702 -4.932 1.00 0.00 O ATOM 456 CB GLU A 32 1.593 -2.114 -6.208 1.00 0.00 C ATOM 457 CG GLU A 32 2.037 -0.664 -6.298 1.00 0.00 C ATOM 458 CD GLU A 32 1.210 0.140 -7.281 1.00 0.00 C ATOM 459 OE1 GLU A 32 0.168 0.693 -6.869 1.00 0.00 O ATOM 460 OE2 GLU A 32 1.604 0.217 -8.464 1.00 0.00 O ATOM 0 H GLU A 32 3.277 -2.928 -4.565 1.00 0.00 H new ATOM 0 HA GLU A 32 0.668 -1.757 -4.301 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.392 -2.754 -6.584 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.732 -2.263 -6.860 1.00 0.00 H new ATOM 0 HG2 GLU A 32 1.969 -0.205 -5.312 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.085 -0.627 -6.595 1.00 0.00 H new ATOM 467 N ARG A 33 0.975 -4.968 -4.797 1.00 0.00 N ATOM 468 CA ARG A 33 0.249 -6.232 -4.843 1.00 0.00 C ATOM 469 C ARG A 33 -0.397 -6.538 -3.495 1.00 0.00 C ATOM 470 O ARG A 33 -1.448 -7.175 -3.428 1.00 0.00 O ATOM 471 CB ARG A 33 1.189 -7.371 -5.240 1.00 0.00 C ATOM 472 CG ARG A 33 2.342 -7.575 -4.271 1.00 0.00 C ATOM 473 CD ARG A 33 3.096 -8.863 -4.565 1.00 0.00 C ATOM 474 NE ARG A 33 2.271 -10.045 -4.330 1.00 0.00 N ATOM 475 CZ ARG A 33 2.063 -10.569 -3.127 1.00 0.00 C ATOM 476 NH1 ARG A 33 2.616 -10.017 -2.056 1.00 0.00 N ATOM 477 NH2 ARG A 33 1.299 -11.646 -2.994 1.00 0.00 N ATOM 0 H ARG A 33 1.988 -5.066 -4.725 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.538 -6.142 -5.592 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.616 -8.296 -5.310 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.591 -7.169 -6.233 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.026 -6.729 -4.335 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.961 -7.600 -3.250 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.434 -8.857 -5.601 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.987 -8.912 -3.939 1.00 0.00 H new ATOM 0 HE ARG A 33 1.830 -10.493 -5.134 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.202 -9.188 -2.155 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.455 -10.421 -1.133 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.871 -12.072 -3.816 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.140 -12.048 -2.070 1.00 0.00 H new ATOM 491 N THR A 34 0.240 -6.079 -2.422 1.00 0.00 N ATOM 492 CA THR A 34 -0.270 -6.305 -1.075 1.00 0.00 C ATOM 493 C THR A 34 -1.555 -5.521 -0.836 1.00 0.00 C ATOM 494 O THR A 34 -2.375 -5.895 0.004 1.00 0.00 O ATOM 495 CB THR A 34 0.766 -5.908 -0.008 1.00 0.00 C ATOM 496 OG1 THR A 34 1.145 -4.537 -0.178 1.00 0.00 O ATOM 497 CG2 THR A 34 2.000 -6.794 -0.095 1.00 0.00 C ATOM 0 H THR A 34 1.110 -5.548 -2.460 1.00 0.00 H new ATOM 0 HA THR A 34 -0.477 -7.372 -0.990 1.00 0.00 H new ATOM 0 HB THR A 34 0.311 -6.040 0.974 1.00 0.00 H new ATOM 0 HG1 THR A 34 0.909 -4.242 -1.082 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.718 -6.494 0.669 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.713 -7.834 0.064 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.454 -6.690 -1.080 1.00 0.00 H new ATOM 505 N HIS A 35 -1.727 -4.433 -1.580 1.00 0.00 N ATOM 506 CA HIS A 35 -2.914 -3.597 -1.449 1.00 0.00 C ATOM 507 C HIS A 35 -4.177 -4.392 -1.767 1.00 0.00 C ATOM 508 O HIS A 35 -4.520 -4.590 -2.932 1.00 0.00 O ATOM 509 CB HIS A 35 -2.815 -2.384 -2.375 1.00 0.00 C ATOM 510 CG HIS A 35 -2.207 -1.181 -1.722 1.00 0.00 C ATOM 511 ND1 HIS A 35 -2.895 -0.376 -0.838 1.00 0.00 N ATOM 512 CD2 HIS A 35 -0.968 -0.647 -1.828 1.00 0.00 C ATOM 513 CE1 HIS A 35 -2.105 0.601 -0.430 1.00 0.00 C ATOM 514 NE2 HIS A 35 -0.930 0.459 -1.015 1.00 0.00 N ATOM 0 H HIS A 35 -1.059 -4.110 -2.280 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.973 -3.253 -0.416 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.221 -2.652 -3.249 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.812 -2.128 -2.733 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.862 -0.514 -0.545 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.159 -1.021 -2.438 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.375 1.383 0.264 1.00 0.00 H new