USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=12 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 12 CYS SG : rot 172:sc= -2.14 USER MOD Set 1.2: A 15 CYS SG : rot -97:sc= -0.821 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -9.55! C(o=-22!,f=-23!) USER MOD Set 1.4: A 32 ASN : amide:sc= -6.87! C(o=-22!,f=-22!) USER MOD Set 1.5: A 33 HIS : no HE2:sc= -2.83 K(o=-22,f=-27) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 40:sc= 0.127 USER MOD Single : A 17 LYS NZ :NH3+ -167:sc=-0.00747 (180deg=-0.123) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -110:sc= -2.27! (180deg=-4.59!) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0678 USER MOD ----------------------------------------------------------------- ATOM 101 N TYR A 10 -2.052 -7.214 -3.493 1.00 0.00 N ATOM 102 CA TYR A 10 -0.965 -6.247 -3.590 1.00 0.00 C ATOM 103 C TYR A 10 0.118 -6.538 -2.556 1.00 0.00 C ATOM 104 O TYR A 10 -0.153 -6.597 -1.357 1.00 0.00 O ATOM 105 CB TYR A 10 -1.500 -4.827 -3.399 1.00 0.00 C ATOM 106 CG TYR A 10 -2.646 -4.481 -4.323 1.00 0.00 C ATOM 107 CD1 TYR A 10 -3.950 -4.842 -4.009 1.00 0.00 C ATOM 108 CD2 TYR A 10 -2.424 -3.795 -5.510 1.00 0.00 C ATOM 109 CE1 TYR A 10 -5.000 -4.529 -4.850 1.00 0.00 C ATOM 110 CE2 TYR A 10 -3.468 -3.476 -6.357 1.00 0.00 C ATOM 111 CZ TYR A 10 -4.754 -3.846 -6.023 1.00 0.00 C ATOM 112 OH TYR A 10 -5.796 -3.532 -6.865 1.00 0.00 O ATOM 0 HA TYR A 10 -0.525 -6.332 -4.583 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -1.828 -4.708 -2.367 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.688 -4.117 -3.560 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.146 -5.377 -3.091 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.418 -3.506 -5.776 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.008 -4.817 -4.591 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.278 -2.940 -7.275 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.452 -3.050 -7.646 1.00 0.00 H new ATOM 122 N SER A 11 1.346 -6.720 -3.030 1.00 0.00 N ATOM 123 CA SER A 11 2.471 -7.008 -2.148 1.00 0.00 C ATOM 124 C SER A 11 3.590 -5.990 -2.345 1.00 0.00 C ATOM 125 O SER A 11 4.084 -5.799 -3.456 1.00 0.00 O ATOM 126 CB SER A 11 3.000 -8.421 -2.407 1.00 0.00 C ATOM 127 OG SER A 11 3.311 -8.606 -3.777 1.00 0.00 O ATOM 0 H SER A 11 1.587 -6.673 -4.020 1.00 0.00 H new ATOM 0 HA SER A 11 2.120 -6.942 -1.118 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.890 -8.596 -1.802 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.255 -9.154 -2.098 1.00 0.00 H new ATOM 0 HG SER A 11 3.738 -7.797 -4.128 1.00 0.00 H new ATOM 133 N CYS A 12 3.987 -5.339 -1.256 1.00 0.00 N ATOM 134 CA CYS A 12 5.047 -4.340 -1.306 1.00 0.00 C ATOM 135 C CYS A 12 6.348 -4.952 -1.818 1.00 0.00 C ATOM 136 O CYS A 12 6.993 -5.755 -1.144 1.00 0.00 O ATOM 137 CB CYS A 12 5.268 -3.731 0.080 1.00 0.00 C ATOM 138 SG CYS A 12 6.450 -2.345 0.104 1.00 0.00 S ATOM 0 H CYS A 12 3.590 -5.486 -0.328 1.00 0.00 H new ATOM 0 HA CYS A 12 4.739 -3.554 -1.996 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.311 -3.385 0.470 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.624 -4.510 0.755 1.00 0.00 H new ATOM 0 HG CYS A 12 6.448 -1.794 1.281 1.00 0.00 H new ATOM 143 N PRO A 13 6.743 -4.564 -3.040 1.00 0.00 N ATOM 144 CA PRO A 13 7.970 -5.061 -3.670 1.00 0.00 C ATOM 145 C PRO A 13 9.227 -4.532 -2.988 1.00 0.00 C ATOM 146 O PRO A 13 10.345 -4.832 -3.407 1.00 0.00 O ATOM 147 CB PRO A 13 7.874 -4.529 -5.102 1.00 0.00 C ATOM 148 CG PRO A 13 7.007 -3.322 -5.000 1.00 0.00 C ATOM 149 CD PRO A 13 6.023 -3.610 -3.900 1.00 0.00 C ATOM 0 HA PRO A 13 8.049 -6.146 -3.608 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.858 -4.277 -5.498 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.441 -5.272 -5.772 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.598 -2.435 -4.772 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.494 -3.130 -5.942 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.751 -2.705 -3.357 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.099 -4.038 -4.289 1.00 0.00 H new ATOM 157 N VAL A 14 9.036 -3.744 -1.935 1.00 0.00 N ATOM 158 CA VAL A 14 10.155 -3.175 -1.194 1.00 0.00 C ATOM 159 C VAL A 14 10.551 -4.068 -0.023 1.00 0.00 C ATOM 160 O VAL A 14 11.725 -4.393 0.155 1.00 0.00 O ATOM 161 CB VAL A 14 9.819 -1.769 -0.662 1.00 0.00 C ATOM 162 CG1 VAL A 14 11.013 -1.174 0.069 1.00 0.00 C ATOM 163 CG2 VAL A 14 9.374 -0.862 -1.799 1.00 0.00 C ATOM 0 H VAL A 14 8.117 -3.485 -1.576 1.00 0.00 H new ATOM 0 HA VAL A 14 10.991 -3.102 -1.890 1.00 0.00 H new ATOM 0 HB VAL A 14 8.996 -1.856 0.047 1.00 0.00 H new ATOM 0 HG11 VAL A 14 10.756 -0.181 0.437 1.00 0.00 H new ATOM 0 HG12 VAL A 14 11.281 -1.814 0.909 1.00 0.00 H new ATOM 0 HG13 VAL A 14 11.858 -1.100 -0.615 1.00 0.00 H new ATOM 0 HG21 VAL A 14 9.141 0.127 -1.405 1.00 0.00 H new ATOM 0 HG22 VAL A 14 10.175 -0.780 -2.534 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.487 -1.282 -2.274 1.00 0.00 H new ATOM 173 N CYS A 15 9.562 -4.462 0.773 1.00 0.00 N ATOM 174 CA CYS A 15 9.806 -5.319 1.927 1.00 0.00 C ATOM 175 C CYS A 15 8.879 -6.531 1.911 1.00 0.00 C ATOM 176 O CYS A 15 8.395 -6.969 2.954 1.00 0.00 O ATOM 177 CB CYS A 15 9.609 -4.530 3.224 1.00 0.00 C ATOM 178 SG CYS A 15 7.929 -3.859 3.438 1.00 0.00 S ATOM 0 H CYS A 15 8.585 -4.201 0.640 1.00 0.00 H new ATOM 0 HA CYS A 15 10.836 -5.671 1.875 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.840 -5.178 4.070 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.323 -3.707 3.248 1.00 0.00 H new ATOM 0 HG CYS A 15 7.907 -2.616 3.059 1.00 0.00 H new ATOM 183 N GLU A 16 8.636 -7.067 0.719 1.00 0.00 N ATOM 184 CA GLU A 16 7.767 -8.228 0.566 1.00 0.00 C ATOM 185 C GLU A 16 6.618 -8.182 1.570 1.00 0.00 C ATOM 186 O GLU A 16 6.391 -9.135 2.316 1.00 0.00 O ATOM 187 CB GLU A 16 8.567 -9.519 0.749 1.00 0.00 C ATOM 188 CG GLU A 16 7.846 -10.758 0.244 1.00 0.00 C ATOM 189 CD GLU A 16 7.706 -10.778 -1.266 1.00 0.00 C ATOM 190 OE1 GLU A 16 8.624 -10.283 -1.953 1.00 0.00 O ATOM 191 OE2 GLU A 16 6.679 -11.288 -1.759 1.00 0.00 O ATOM 0 H GLU A 16 9.029 -6.716 -0.155 1.00 0.00 H new ATOM 0 HA GLU A 16 7.349 -8.208 -0.441 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.519 -9.424 0.226 1.00 0.00 H new ATOM 0 HB3 GLU A 16 8.796 -9.648 1.807 1.00 0.00 H new ATOM 0 HG2 GLU A 16 8.389 -11.646 0.566 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.856 -10.808 0.697 1.00 0.00 H new ATOM 198 N LYS A 17 5.895 -7.067 1.582 1.00 0.00 N ATOM 199 CA LYS A 17 4.769 -6.895 2.492 1.00 0.00 C ATOM 200 C LYS A 17 3.469 -7.360 1.843 1.00 0.00 C ATOM 201 O LYS A 17 3.367 -7.433 0.619 1.00 0.00 O ATOM 202 CB LYS A 17 4.646 -5.429 2.912 1.00 0.00 C ATOM 203 CG LYS A 17 3.823 -5.224 4.173 1.00 0.00 C ATOM 204 CD LYS A 17 4.546 -5.752 5.401 1.00 0.00 C ATOM 205 CE LYS A 17 3.714 -5.563 6.661 1.00 0.00 C ATOM 206 NZ LYS A 17 3.500 -4.122 6.973 1.00 0.00 N ATOM 0 H LYS A 17 6.069 -6.269 0.971 1.00 0.00 H new ATOM 0 HA LYS A 17 4.952 -7.506 3.376 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.644 -5.020 3.069 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.194 -4.863 2.097 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.611 -4.163 4.302 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.863 -5.730 4.069 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.769 -6.810 5.266 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.500 -5.237 5.513 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.749 -6.055 6.536 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.212 -6.047 7.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.127 -4.028 7.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.404 -3.613 6.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.820 -3.718 6.298 1.00 0.00 H new ATOM 220 N SER A 18 2.478 -7.672 2.672 1.00 0.00 N ATOM 221 CA SER A 18 1.185 -8.132 2.178 1.00 0.00 C ATOM 222 C SER A 18 0.044 -7.409 2.888 1.00 0.00 C ATOM 223 O SER A 18 0.187 -6.970 4.029 1.00 0.00 O ATOM 224 CB SER A 18 1.048 -9.643 2.375 1.00 0.00 C ATOM 225 OG SER A 18 -0.140 -10.130 1.775 1.00 0.00 O ATOM 0 H SER A 18 2.545 -7.615 3.688 1.00 0.00 H new ATOM 0 HA SER A 18 1.129 -7.905 1.113 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.911 -10.149 1.943 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.043 -9.875 3.440 1.00 0.00 H new ATOM 0 HG SER A 18 -0.203 -11.098 1.913 1.00 0.00 H new ATOM 231 N PHE A 19 -1.089 -7.291 2.204 1.00 0.00 N ATOM 232 CA PHE A 19 -2.256 -6.621 2.767 1.00 0.00 C ATOM 233 C PHE A 19 -3.546 -7.220 2.216 1.00 0.00 C ATOM 234 O PHE A 19 -3.539 -7.897 1.188 1.00 0.00 O ATOM 235 CB PHE A 19 -2.206 -5.122 2.464 1.00 0.00 C ATOM 236 CG PHE A 19 -1.046 -4.418 3.108 1.00 0.00 C ATOM 237 CD1 PHE A 19 0.185 -4.360 2.475 1.00 0.00 C ATOM 238 CD2 PHE A 19 -1.187 -3.813 4.347 1.00 0.00 C ATOM 239 CE1 PHE A 19 1.254 -3.714 3.067 1.00 0.00 C ATOM 240 CE2 PHE A 19 -0.122 -3.165 4.943 1.00 0.00 C ATOM 241 CZ PHE A 19 1.100 -3.114 4.302 1.00 0.00 C ATOM 0 H PHE A 19 -1.224 -7.650 1.259 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.241 -6.767 3.847 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.153 -4.979 1.385 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.134 -4.660 2.802 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.311 -4.825 1.508 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.141 -3.848 4.853 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.209 -3.678 2.564 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.245 -2.699 5.909 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.933 -2.606 4.765 1.00 0.00 H new ATOM 251 N SER A 20 -4.652 -6.968 2.909 1.00 0.00 N ATOM 252 CA SER A 20 -5.950 -7.485 2.492 1.00 0.00 C ATOM 253 C SER A 20 -6.697 -6.461 1.643 1.00 0.00 C ATOM 254 O SER A 20 -7.472 -6.820 0.758 1.00 0.00 O ATOM 255 CB SER A 20 -6.789 -7.860 3.715 1.00 0.00 C ATOM 256 OG SER A 20 -7.949 -8.580 3.336 1.00 0.00 O ATOM 0 H SER A 20 -4.675 -6.409 3.762 1.00 0.00 H new ATOM 0 HA SER A 20 -5.781 -8.376 1.888 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.191 -8.462 4.399 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.077 -6.957 4.253 1.00 0.00 H new ATOM 0 HG SER A 20 -8.467 -8.809 4.135 1.00 0.00 H new ATOM 262 N GLU A 21 -6.456 -5.183 1.922 1.00 0.00 N ATOM 263 CA GLU A 21 -7.106 -4.106 1.184 1.00 0.00 C ATOM 264 C GLU A 21 -6.150 -3.487 0.169 1.00 0.00 C ATOM 265 O GLU A 21 -4.946 -3.745 0.197 1.00 0.00 O ATOM 266 CB GLU A 21 -7.611 -3.030 2.148 1.00 0.00 C ATOM 267 CG GLU A 21 -8.839 -3.449 2.939 1.00 0.00 C ATOM 268 CD GLU A 21 -9.225 -2.434 3.998 1.00 0.00 C ATOM 269 OE1 GLU A 21 -8.337 -1.682 4.451 1.00 0.00 O ATOM 270 OE2 GLU A 21 -10.415 -2.393 4.373 1.00 0.00 O ATOM 0 H GLU A 21 -5.817 -4.869 2.652 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.954 -4.529 0.646 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.812 -2.773 2.843 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.844 -2.128 1.582 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.676 -3.591 2.255 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.649 -4.411 3.415 1.00 0.00 H new ATOM 277 N ASP A 22 -6.694 -2.670 -0.725 1.00 0.00 N ATOM 278 CA ASP A 22 -5.890 -2.013 -1.749 1.00 0.00 C ATOM 279 C ASP A 22 -5.324 -0.694 -1.233 1.00 0.00 C ATOM 280 O ASP A 22 -4.135 -0.414 -1.388 1.00 0.00 O ATOM 281 CB ASP A 22 -6.728 -1.765 -3.005 1.00 0.00 C ATOM 282 CG ASP A 22 -5.982 -0.958 -4.049 1.00 0.00 C ATOM 283 OD1 ASP A 22 -4.778 -1.220 -4.252 1.00 0.00 O ATOM 284 OD2 ASP A 22 -6.602 -0.065 -4.664 1.00 0.00 O ATOM 0 H ASP A 22 -7.689 -2.446 -0.762 1.00 0.00 H new ATOM 0 HA ASP A 22 -5.058 -2.671 -2.000 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -7.026 -2.722 -3.434 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -7.643 -1.240 -2.730 1.00 0.00 H new ATOM 289 N ARG A 23 -6.184 0.114 -0.619 1.00 0.00 N ATOM 290 CA ARG A 23 -5.770 1.404 -0.082 1.00 0.00 C ATOM 291 C ARG A 23 -4.776 1.223 1.061 1.00 0.00 C ATOM 292 O ARG A 23 -4.053 2.153 1.423 1.00 0.00 O ATOM 293 CB ARG A 23 -6.987 2.192 0.406 1.00 0.00 C ATOM 294 CG ARG A 23 -7.747 1.505 1.528 1.00 0.00 C ATOM 295 CD ARG A 23 -8.843 0.600 0.987 1.00 0.00 C ATOM 296 NE ARG A 23 -9.973 0.498 1.906 1.00 0.00 N ATOM 297 CZ ARG A 23 -10.813 1.498 2.151 1.00 0.00 C ATOM 298 NH1 ARG A 23 -10.652 2.667 1.547 1.00 0.00 N ATOM 299 NH2 ARG A 23 -11.818 1.328 3.000 1.00 0.00 N ATOM 0 H ARG A 23 -7.171 -0.103 -0.482 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.281 1.962 -0.881 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.660 3.174 0.748 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.664 2.356 -0.433 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.055 0.918 2.132 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.185 2.256 2.185 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.190 0.984 0.028 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.435 -0.394 0.803 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.126 -0.389 2.386 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.882 2.801 0.892 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.299 3.433 1.737 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.946 0.429 3.465 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.462 2.096 3.188 1.00 0.00 H new ATOM 313 N LEU A 24 -4.744 0.022 1.627 1.00 0.00 N ATOM 314 CA LEU A 24 -3.840 -0.282 2.730 1.00 0.00 C ATOM 315 C LEU A 24 -2.402 -0.410 2.236 1.00 0.00 C ATOM 316 O LEU A 24 -1.486 0.191 2.799 1.00 0.00 O ATOM 317 CB LEU A 24 -4.268 -1.574 3.427 1.00 0.00 C ATOM 318 CG LEU A 24 -5.297 -1.423 4.548 1.00 0.00 C ATOM 319 CD1 LEU A 24 -5.523 -2.754 5.248 1.00 0.00 C ATOM 320 CD2 LEU A 24 -4.848 -0.363 5.544 1.00 0.00 C ATOM 0 H LEU A 24 -5.335 -0.758 1.340 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.889 0.541 3.443 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.675 -2.251 2.676 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.379 -2.053 3.839 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.242 -1.103 4.108 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.258 -2.627 6.043 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.889 -3.486 4.528 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.584 -3.104 5.676 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.592 -0.269 6.335 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.891 -0.654 5.978 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.739 0.593 5.033 1.00 0.00 H new ATOM 332 N ILE A 25 -2.213 -1.194 1.180 1.00 0.00 N ATOM 333 CA ILE A 25 -0.887 -1.397 0.608 1.00 0.00 C ATOM 334 C ILE A 25 -0.302 -0.086 0.096 1.00 0.00 C ATOM 335 O ILE A 25 0.915 0.100 0.079 1.00 0.00 O ATOM 336 CB ILE A 25 -0.923 -2.416 -0.546 1.00 0.00 C ATOM 337 CG1 ILE A 25 0.481 -2.616 -1.122 1.00 0.00 C ATOM 338 CG2 ILE A 25 -1.885 -1.955 -1.630 1.00 0.00 C ATOM 339 CD1 ILE A 25 1.390 -3.432 -0.230 1.00 0.00 C ATOM 0 H ILE A 25 -2.960 -1.699 0.703 1.00 0.00 H new ATOM 0 HA ILE A 25 -0.255 -1.786 1.406 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.276 -3.371 -0.157 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.400 -3.107 -2.092 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.936 -1.641 -1.296 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.899 -2.686 -2.439 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.886 -1.858 -1.211 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -1.560 -0.990 -2.019 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.368 -3.533 -0.702 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.501 -2.931 0.732 1.00 0.00 H new ATOM 0 HD13 ILE A 25 0.957 -4.421 -0.077 1.00 0.00 H new ATOM 351 N LYS A 26 -1.177 0.824 -0.319 1.00 0.00 N ATOM 352 CA LYS A 26 -0.749 2.121 -0.829 1.00 0.00 C ATOM 353 C LYS A 26 -0.230 3.006 0.301 1.00 0.00 C ATOM 354 O LYS A 26 0.782 3.690 0.151 1.00 0.00 O ATOM 355 CB LYS A 26 -1.908 2.818 -1.545 1.00 0.00 C ATOM 356 CG LYS A 26 -2.347 2.115 -2.818 1.00 0.00 C ATOM 357 CD LYS A 26 -3.422 2.903 -3.548 1.00 0.00 C ATOM 358 CE LYS A 26 -4.165 2.035 -4.551 1.00 0.00 C ATOM 359 NZ LYS A 26 -3.357 1.788 -5.777 1.00 0.00 N ATOM 0 H LYS A 26 -2.188 0.687 -0.312 1.00 0.00 H new ATOM 0 HA LYS A 26 0.062 1.955 -1.539 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.757 2.884 -0.865 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.613 3.839 -1.787 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.487 1.977 -3.474 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.725 1.122 -2.575 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.128 3.312 -2.826 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.968 3.749 -4.064 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.421 1.083 -4.087 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.103 2.519 -4.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.899 1.193 -6.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.134 2.695 -6.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.474 1.304 -5.519 1.00 0.00 H new ATOM 373 N SER A 27 -0.929 2.985 1.431 1.00 0.00 N ATOM 374 CA SER A 27 -0.540 3.786 2.585 1.00 0.00 C ATOM 375 C SER A 27 0.776 3.287 3.175 1.00 0.00 C ATOM 376 O SER A 27 1.630 4.078 3.576 1.00 0.00 O ATOM 377 CB SER A 27 -1.636 3.750 3.651 1.00 0.00 C ATOM 378 OG SER A 27 -1.430 4.754 4.630 1.00 0.00 O ATOM 0 H SER A 27 -1.768 2.422 1.572 1.00 0.00 H new ATOM 0 HA SER A 27 -0.402 4.814 2.251 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.609 3.891 3.181 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.651 2.770 4.128 1.00 0.00 H new ATOM 0 HG SER A 27 -2.145 4.710 5.299 1.00 0.00 H new ATOM 384 N HIS A 28 0.931 1.967 3.225 1.00 0.00 N ATOM 385 CA HIS A 28 2.142 1.360 3.766 1.00 0.00 C ATOM 386 C HIS A 28 3.384 1.924 3.082 1.00 0.00 C ATOM 387 O HIS A 28 4.116 2.724 3.666 1.00 0.00 O ATOM 388 CB HIS A 28 2.097 -0.158 3.595 1.00 0.00 C ATOM 389 CG HIS A 28 3.448 -0.805 3.623 1.00 0.00 C ATOM 390 ND1 HIS A 28 4.050 -1.240 4.784 1.00 0.00 N ATOM 391 CD2 HIS A 28 4.313 -1.091 2.622 1.00 0.00 C ATOM 392 CE1 HIS A 28 5.228 -1.764 4.497 1.00 0.00 C ATOM 393 NE2 HIS A 28 5.412 -1.686 3.191 1.00 0.00 N ATOM 0 H HIS A 28 0.234 1.298 2.898 1.00 0.00 H new ATOM 0 HA HIS A 28 2.194 1.597 4.829 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.482 -0.586 4.386 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.610 -0.394 2.649 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.649 -1.168 5.719 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.166 -0.889 1.571 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.923 -2.185 5.209 1.00 0.00 H new ATOM 401 N ILE A 29 3.616 1.502 1.844 1.00 0.00 N ATOM 402 CA ILE A 29 4.769 1.965 1.082 1.00 0.00 C ATOM 403 C ILE A 29 5.092 3.420 1.405 1.00 0.00 C ATOM 404 O ILE A 29 6.252 3.831 1.379 1.00 0.00 O ATOM 405 CB ILE A 29 4.534 1.827 -0.434 1.00 0.00 C ATOM 406 CG1 ILE A 29 4.293 0.362 -0.803 1.00 0.00 C ATOM 407 CG2 ILE A 29 5.720 2.385 -1.206 1.00 0.00 C ATOM 408 CD1 ILE A 29 3.806 0.169 -2.222 1.00 0.00 C ATOM 0 H ILE A 29 3.020 0.840 1.347 1.00 0.00 H new ATOM 0 HA ILE A 29 5.611 1.336 1.369 1.00 0.00 H new ATOM 0 HB ILE A 29 3.647 2.401 -0.704 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.219 -0.196 -0.666 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.561 -0.062 -0.115 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.539 2.280 -2.276 1.00 0.00 H new ATOM 0 HG22 ILE A 29 5.850 3.439 -0.961 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.622 1.836 -0.935 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.656 -0.893 -2.414 1.00 0.00 H new ATOM 0 HD12 ILE A 29 2.863 0.699 -2.358 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.547 0.563 -2.918 1.00 0.00 H new ATOM 420 N LYS A 30 4.058 4.196 1.711 1.00 0.00 N ATOM 421 CA LYS A 30 4.230 5.606 2.042 1.00 0.00 C ATOM 422 C LYS A 30 4.862 5.767 3.421 1.00 0.00 C ATOM 423 O LYS A 30 5.942 6.342 3.558 1.00 0.00 O ATOM 424 CB LYS A 30 2.882 6.329 1.999 1.00 0.00 C ATOM 425 CG LYS A 30 3.002 7.823 1.749 1.00 0.00 C ATOM 426 CD LYS A 30 3.285 8.582 3.034 1.00 0.00 C ATOM 427 CE LYS A 30 2.003 8.893 3.792 1.00 0.00 C ATOM 428 NZ LYS A 30 1.627 7.792 4.720 1.00 0.00 N ATOM 0 H LYS A 30 3.091 3.872 1.737 1.00 0.00 H new ATOM 0 HA LYS A 30 4.896 6.049 1.302 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.266 5.886 1.216 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.362 6.167 2.943 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.801 8.010 1.032 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.079 8.193 1.302 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.949 7.993 3.667 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.806 9.511 2.802 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.130 9.817 4.357 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.193 9.062 3.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.777 7.312 4.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.409 7.109 4.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.432 8.184 5.663 1.00 0.00 H new ATOM 442 N THR A 31 4.181 5.255 4.443 1.00 0.00 N ATOM 443 CA THR A 31 4.676 5.342 5.811 1.00 0.00 C ATOM 444 C THR A 31 5.934 4.502 5.995 1.00 0.00 C ATOM 445 O THR A 31 6.950 4.989 6.490 1.00 0.00 O ATOM 446 CB THR A 31 3.611 4.881 6.824 1.00 0.00 C ATOM 447 OG1 THR A 31 2.727 3.936 6.209 1.00 0.00 O ATOM 448 CG2 THR A 31 2.812 6.065 7.346 1.00 0.00 C ATOM 0 H THR A 31 3.285 4.776 4.348 1.00 0.00 H new ATOM 0 HA THR A 31 4.913 6.390 5.996 1.00 0.00 H new ATOM 0 HB THR A 31 4.120 4.409 7.664 1.00 0.00 H new ATOM 0 HG1 THR A 31 2.054 3.646 6.860 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.066 5.715 8.060 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.483 6.768 7.839 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.313 6.562 6.514 1.00 0.00 H new ATOM 456 N ASN A 32 5.860 3.237 5.593 1.00 0.00 N ATOM 457 CA ASN A 32 6.994 2.329 5.714 1.00 0.00 C ATOM 458 C ASN A 32 8.178 2.824 4.889 1.00 0.00 C ATOM 459 O ASN A 32 9.312 2.858 5.369 1.00 0.00 O ATOM 460 CB ASN A 32 6.598 0.922 5.264 1.00 0.00 C ATOM 461 CG ASN A 32 5.956 0.117 6.378 1.00 0.00 C ATOM 462 OD1 ASN A 32 6.526 -0.862 6.859 1.00 0.00 O ATOM 463 ND2 ASN A 32 4.763 0.529 6.793 1.00 0.00 N ATOM 0 H ASN A 32 5.026 2.818 5.181 1.00 0.00 H new ATOM 0 HA ASN A 32 7.292 2.298 6.762 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.905 0.993 4.425 1.00 0.00 H new ATOM 0 HB3 ASN A 32 7.482 0.397 4.903 1.00 0.00 H new ATOM 0 HD21 ASN A 32 4.282 0.028 7.540 1.00 0.00 H new ATOM 0 HD22 ASN A 32 4.328 1.346 6.365 1.00 0.00 H new ATOM 470 N HIS A 33 7.907 3.209 3.646 1.00 0.00 N ATOM 471 CA HIS A 33 8.950 3.704 2.754 1.00 0.00 C ATOM 472 C HIS A 33 8.618 5.108 2.258 1.00 0.00 C ATOM 473 O HIS A 33 8.134 5.301 1.143 1.00 0.00 O ATOM 474 CB HIS A 33 9.125 2.759 1.566 1.00 0.00 C ATOM 475 CG HIS A 33 9.156 1.311 1.951 1.00 0.00 C ATOM 476 ND1 HIS A 33 10.180 0.750 2.684 1.00 0.00 N ATOM 477 CD2 HIS A 33 8.281 0.310 1.701 1.00 0.00 C ATOM 478 CE1 HIS A 33 9.934 -0.535 2.868 1.00 0.00 C ATOM 479 NE2 HIS A 33 8.787 -0.827 2.281 1.00 0.00 N ATOM 0 H HIS A 33 6.974 3.188 3.233 1.00 0.00 H new ATOM 0 HA HIS A 33 9.884 3.747 3.315 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.310 2.921 0.860 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.051 3.008 1.047 1.00 0.00 H new ATOM 0 HD1 HIS A 33 10.999 1.249 3.030 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.357 0.390 1.148 1.00 0.00 H new ATOM 0 HE1 HIS A 33 10.563 -1.228 3.406 1.00 0.00 H new ATOM 487 N PRO A 34 8.885 6.114 3.105 1.00 0.00 N ATOM 488 CA PRO A 34 8.622 7.518 2.774 1.00 0.00 C ATOM 489 C PRO A 34 9.564 8.045 1.697 1.00 0.00 C ATOM 490 O PRO A 34 9.129 8.676 0.735 1.00 0.00 O ATOM 491 CB PRO A 34 8.864 8.245 4.099 1.00 0.00 C ATOM 492 CG PRO A 34 9.806 7.367 4.848 1.00 0.00 C ATOM 493 CD PRO A 34 9.463 5.958 4.450 1.00 0.00 C ATOM 0 HA PRO A 34 7.620 7.662 2.370 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.291 9.234 3.935 1.00 0.00 H new ATOM 0 HB3 PRO A 34 7.933 8.386 4.648 1.00 0.00 H new ATOM 0 HG2 PRO A 34 10.841 7.602 4.599 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.698 7.506 5.924 1.00 0.00 H new ATOM 0 HD2 PRO A 34 10.345 5.318 4.436 1.00 0.00 H new ATOM 0 HD3 PRO A 34 8.753 5.506 5.143 1.00 0.00 H new ATOM 501 N GLU A 35 10.856 7.782 1.867 1.00 0.00 N ATOM 502 CA GLU A 35 11.859 8.231 0.908 1.00 0.00 C ATOM 503 C GLU A 35 12.746 7.071 0.464 1.00 0.00 C ATOM 504 O GLU A 35 13.926 7.256 0.166 1.00 0.00 O ATOM 505 CB GLU A 35 12.718 9.341 1.517 1.00 0.00 C ATOM 506 CG GLU A 35 13.446 8.921 2.784 1.00 0.00 C ATOM 507 CD GLU A 35 14.692 9.746 3.041 1.00 0.00 C ATOM 508 OE1 GLU A 35 14.561 10.970 3.252 1.00 0.00 O ATOM 509 OE2 GLU A 35 15.798 9.167 3.031 1.00 0.00 O ATOM 0 H GLU A 35 11.233 7.261 2.659 1.00 0.00 H new ATOM 0 HA GLU A 35 11.339 8.622 0.034 1.00 0.00 H new ATOM 0 HB2 GLU A 35 13.450 9.669 0.779 1.00 0.00 H new ATOM 0 HB3 GLU A 35 12.084 10.199 1.740 1.00 0.00 H new ATOM 0 HG2 GLU A 35 12.771 9.015 3.635 1.00 0.00 H new ATOM 0 HG3 GLU A 35 13.720 7.869 2.709 1.00 0.00 H new