USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=11 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 -155:sc= -0.875 USER MOD Set 1.2: A 15 CYS SG : rot -133:sc= -1.58 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -4.53 K(o=-15,f=-22!) USER MOD Set 1.4: A 32 ASN : amide:sc= -6.67 K(o=-15,f=-24!) USER MOD Set 1.5: A 33 HIS : no HE2:sc= -1.82! K(o=-15!,f=-18) USER MOD Single : A 10 TYR OH : rot 76:sc= 1.14 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 22:sc= 0.439! USER MOD Single : A 20 SER OG : rot 180:sc=-0.000576 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+ -152:sc= -0.0141 (180deg=-0.791) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 101 N TYR A 10 -2.343 -7.748 -2.780 1.00 0.00 N ATOM 102 CA TYR A 10 -1.348 -6.708 -3.013 1.00 0.00 C ATOM 103 C TYR A 10 -0.120 -6.922 -2.132 1.00 0.00 C ATOM 104 O TYR A 10 -0.211 -6.899 -0.905 1.00 0.00 O ATOM 105 CB TYR A 10 -1.949 -5.328 -2.742 1.00 0.00 C ATOM 106 CG TYR A 10 -2.749 -4.778 -3.902 1.00 0.00 C ATOM 107 CD1 TYR A 10 -3.990 -5.310 -4.228 1.00 0.00 C ATOM 108 CD2 TYR A 10 -2.263 -3.728 -4.671 1.00 0.00 C ATOM 109 CE1 TYR A 10 -4.724 -4.811 -5.287 1.00 0.00 C ATOM 110 CE2 TYR A 10 -2.991 -3.222 -5.730 1.00 0.00 C ATOM 111 CZ TYR A 10 -4.221 -3.767 -6.035 1.00 0.00 C ATOM 112 OH TYR A 10 -4.948 -3.267 -7.090 1.00 0.00 O ATOM 0 HA TYR A 10 -1.039 -6.764 -4.057 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.592 -5.387 -1.864 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.145 -4.631 -2.503 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.388 -6.127 -3.644 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.299 -3.300 -4.437 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.687 -5.236 -5.528 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.599 -2.404 -6.316 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.676 -2.707 -6.749 1.00 0.00 H new ATOM 122 N SER A 11 1.028 -7.130 -2.769 1.00 0.00 N ATOM 123 CA SER A 11 2.274 -7.351 -2.046 1.00 0.00 C ATOM 124 C SER A 11 3.264 -6.221 -2.310 1.00 0.00 C ATOM 125 O SER A 11 3.502 -5.844 -3.458 1.00 0.00 O ATOM 126 CB SER A 11 2.893 -8.691 -2.450 1.00 0.00 C ATOM 127 OG SER A 11 2.073 -9.773 -2.046 1.00 0.00 O ATOM 0 H SER A 11 1.121 -7.150 -3.785 1.00 0.00 H new ATOM 0 HA SER A 11 2.047 -7.370 -0.980 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.032 -8.720 -3.531 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.880 -8.790 -1.999 1.00 0.00 H new ATOM 0 HG SER A 11 2.489 -10.618 -2.317 1.00 0.00 H new ATOM 133 N CYS A 12 3.839 -5.683 -1.240 1.00 0.00 N ATOM 134 CA CYS A 12 4.803 -4.596 -1.353 1.00 0.00 C ATOM 135 C CYS A 12 6.091 -5.077 -2.014 1.00 0.00 C ATOM 136 O CYS A 12 6.790 -5.954 -1.505 1.00 0.00 O ATOM 137 CB CYS A 12 5.112 -4.013 0.027 1.00 0.00 C ATOM 138 SG CYS A 12 5.809 -2.331 -0.014 1.00 0.00 S ATOM 0 H CYS A 12 3.653 -5.983 -0.283 1.00 0.00 H new ATOM 0 HA CYS A 12 4.363 -3.819 -1.978 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.196 -4.001 0.617 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.813 -4.672 0.539 1.00 0.00 H new ATOM 0 HG CYS A 12 6.500 -2.121 1.067 1.00 0.00 H new ATOM 143 N PRO A 13 6.415 -4.492 -3.177 1.00 0.00 N ATOM 144 CA PRO A 13 7.621 -4.844 -3.932 1.00 0.00 C ATOM 145 C PRO A 13 8.897 -4.387 -3.234 1.00 0.00 C ATOM 146 O PRO A 13 9.998 -4.556 -3.759 1.00 0.00 O ATOM 147 CB PRO A 13 7.439 -4.100 -5.257 1.00 0.00 C ATOM 148 CG PRO A 13 6.549 -2.952 -4.928 1.00 0.00 C ATOM 149 CD PRO A 13 5.629 -3.440 -3.843 1.00 0.00 C ATOM 0 HA PRO A 13 7.731 -5.923 -4.045 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.395 -3.759 -5.654 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.991 -4.744 -6.014 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.129 -2.093 -4.591 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.985 -2.632 -5.804 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.362 -2.640 -3.153 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.698 -3.832 -4.252 1.00 0.00 H new ATOM 157 N VAL A 14 8.742 -3.807 -2.048 1.00 0.00 N ATOM 158 CA VAL A 14 9.882 -3.327 -1.277 1.00 0.00 C ATOM 159 C VAL A 14 10.185 -4.256 -0.106 1.00 0.00 C ATOM 160 O VAL A 14 11.235 -4.896 -0.063 1.00 0.00 O ATOM 161 CB VAL A 14 9.637 -1.904 -0.740 1.00 0.00 C ATOM 162 CG1 VAL A 14 10.817 -1.441 0.102 1.00 0.00 C ATOM 163 CG2 VAL A 14 9.378 -0.939 -1.887 1.00 0.00 C ATOM 0 H VAL A 14 7.838 -3.658 -1.600 1.00 0.00 H new ATOM 0 HA VAL A 14 10.737 -3.310 -1.953 1.00 0.00 H new ATOM 0 HB VAL A 14 8.752 -1.921 -0.104 1.00 0.00 H new ATOM 0 HG11 VAL A 14 10.626 -0.434 0.473 1.00 0.00 H new ATOM 0 HG12 VAL A 14 10.951 -2.119 0.945 1.00 0.00 H new ATOM 0 HG13 VAL A 14 11.720 -1.438 -0.508 1.00 0.00 H new ATOM 0 HG21 VAL A 14 9.207 0.061 -1.489 1.00 0.00 H new ATOM 0 HG22 VAL A 14 10.242 -0.923 -2.551 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.499 -1.263 -2.444 1.00 0.00 H new ATOM 173 N CYS A 15 9.256 -4.325 0.842 1.00 0.00 N ATOM 174 CA CYS A 15 9.422 -5.175 2.014 1.00 0.00 C ATOM 175 C CYS A 15 8.891 -6.580 1.746 1.00 0.00 C ATOM 176 O CYS A 15 9.030 -7.476 2.579 1.00 0.00 O ATOM 177 CB CYS A 15 8.700 -4.566 3.218 1.00 0.00 C ATOM 178 SG CYS A 15 6.930 -4.241 2.936 1.00 0.00 S ATOM 0 H CYS A 15 8.380 -3.802 0.821 1.00 0.00 H new ATOM 0 HA CYS A 15 10.487 -5.244 2.234 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.804 -5.239 4.069 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.192 -3.632 3.489 1.00 0.00 H new ATOM 0 HG CYS A 15 6.637 -3.044 3.350 1.00 0.00 H new ATOM 183 N GLU A 16 8.284 -6.765 0.578 1.00 0.00 N ATOM 184 CA GLU A 16 7.733 -8.061 0.201 1.00 0.00 C ATOM 185 C GLU A 16 6.638 -8.491 1.174 1.00 0.00 C ATOM 186 O GLU A 16 6.612 -9.633 1.632 1.00 0.00 O ATOM 187 CB GLU A 16 8.838 -9.119 0.161 1.00 0.00 C ATOM 188 CG GLU A 16 9.659 -9.093 -1.117 1.00 0.00 C ATOM 189 CD GLU A 16 11.021 -9.737 -0.949 1.00 0.00 C ATOM 190 OE1 GLU A 16 11.181 -10.553 -0.017 1.00 0.00 O ATOM 191 OE2 GLU A 16 11.927 -9.426 -1.750 1.00 0.00 O ATOM 0 H GLU A 16 8.161 -6.034 -0.123 1.00 0.00 H new ATOM 0 HA GLU A 16 7.296 -7.965 -0.793 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.502 -8.971 1.013 1.00 0.00 H new ATOM 0 HB3 GLU A 16 8.389 -10.106 0.275 1.00 0.00 H new ATOM 0 HG2 GLU A 16 9.112 -9.609 -1.906 1.00 0.00 H new ATOM 0 HG3 GLU A 16 9.787 -8.060 -1.441 1.00 0.00 H new ATOM 198 N LYS A 17 5.736 -7.566 1.486 1.00 0.00 N ATOM 199 CA LYS A 17 4.638 -7.847 2.403 1.00 0.00 C ATOM 200 C LYS A 17 3.396 -8.301 1.643 1.00 0.00 C ATOM 201 O LYS A 17 3.404 -8.381 0.414 1.00 0.00 O ATOM 202 CB LYS A 17 4.313 -6.605 3.237 1.00 0.00 C ATOM 203 CG LYS A 17 5.111 -6.513 4.526 1.00 0.00 C ATOM 204 CD LYS A 17 4.636 -5.359 5.393 1.00 0.00 C ATOM 205 CE LYS A 17 5.686 -4.967 6.422 1.00 0.00 C ATOM 206 NZ LYS A 17 5.617 -5.823 7.638 1.00 0.00 N ATOM 0 H LYS A 17 5.744 -6.615 1.117 1.00 0.00 H new ATOM 0 HA LYS A 17 4.950 -8.653 3.067 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.503 -5.715 2.637 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.250 -6.607 3.477 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.019 -7.447 5.080 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.168 -6.383 4.293 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.404 -4.500 4.763 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.714 -5.640 5.901 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.678 -5.047 5.977 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.546 -3.923 6.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.348 -5.524 8.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.679 -5.727 8.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.776 -6.816 7.373 1.00 0.00 H new ATOM 220 N SER A 18 2.331 -8.595 2.380 1.00 0.00 N ATOM 221 CA SER A 18 1.082 -9.043 1.775 1.00 0.00 C ATOM 222 C SER A 18 -0.115 -8.361 2.431 1.00 0.00 C ATOM 223 O SER A 18 -0.300 -8.440 3.646 1.00 0.00 O ATOM 224 CB SER A 18 0.948 -10.562 1.897 1.00 0.00 C ATOM 225 OG SER A 18 0.592 -10.939 3.216 1.00 0.00 O ATOM 0 H SER A 18 2.307 -8.531 3.398 1.00 0.00 H new ATOM 0 HA SER A 18 1.100 -8.770 0.720 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.194 -10.921 1.197 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.890 -11.036 1.622 1.00 0.00 H new ATOM 0 HG SER A 18 0.172 -10.179 3.671 1.00 0.00 H new ATOM 231 N PHE A 19 -0.925 -7.691 1.618 1.00 0.00 N ATOM 232 CA PHE A 19 -2.104 -6.994 2.118 1.00 0.00 C ATOM 233 C PHE A 19 -3.360 -7.454 1.384 1.00 0.00 C ATOM 234 O PHE A 19 -3.280 -8.065 0.318 1.00 0.00 O ATOM 235 CB PHE A 19 -1.933 -5.482 1.960 1.00 0.00 C ATOM 236 CG PHE A 19 -0.625 -4.968 2.491 1.00 0.00 C ATOM 237 CD1 PHE A 19 0.553 -5.187 1.796 1.00 0.00 C ATOM 238 CD2 PHE A 19 -0.575 -4.264 3.683 1.00 0.00 C ATOM 239 CE1 PHE A 19 1.758 -4.716 2.282 1.00 0.00 C ATOM 240 CE2 PHE A 19 0.627 -3.790 4.175 1.00 0.00 C ATOM 241 CZ PHE A 19 1.795 -4.015 3.472 1.00 0.00 C ATOM 0 H PHE A 19 -0.786 -7.616 0.610 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.215 -7.232 3.176 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.014 -5.224 0.904 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.749 -4.976 2.476 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.530 -5.732 0.864 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.486 -4.083 4.235 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.670 -4.896 1.732 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.653 -3.245 5.107 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.735 -3.644 3.852 1.00 0.00 H new ATOM 251 N SER A 20 -4.519 -7.158 1.963 1.00 0.00 N ATOM 252 CA SER A 20 -5.792 -7.545 1.368 1.00 0.00 C ATOM 253 C SER A 20 -6.400 -6.385 0.584 1.00 0.00 C ATOM 254 O SER A 20 -6.845 -6.555 -0.550 1.00 0.00 O ATOM 255 CB SER A 20 -6.767 -8.009 2.452 1.00 0.00 C ATOM 256 OG SER A 20 -6.927 -7.017 3.451 1.00 0.00 O ATOM 0 H SER A 20 -4.602 -6.651 2.844 1.00 0.00 H new ATOM 0 HA SER A 20 -5.607 -8.369 0.679 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.734 -8.237 2.003 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.401 -8.930 2.905 1.00 0.00 H new ATOM 0 HG SER A 20 -7.556 -7.336 4.131 1.00 0.00 H new ATOM 262 N GLU A 21 -6.414 -5.207 1.199 1.00 0.00 N ATOM 263 CA GLU A 21 -6.968 -4.019 0.560 1.00 0.00 C ATOM 264 C GLU A 21 -5.904 -3.297 -0.261 1.00 0.00 C ATOM 265 O GLU A 21 -4.712 -3.578 -0.136 1.00 0.00 O ATOM 266 CB GLU A 21 -7.548 -3.071 1.611 1.00 0.00 C ATOM 267 CG GLU A 21 -8.848 -3.563 2.225 1.00 0.00 C ATOM 268 CD GLU A 21 -9.986 -3.606 1.223 1.00 0.00 C ATOM 269 OE1 GLU A 21 -9.975 -4.501 0.352 1.00 0.00 O ATOM 270 OE2 GLU A 21 -10.887 -2.747 1.311 1.00 0.00 O ATOM 0 H GLU A 21 -6.048 -5.050 2.138 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.766 -4.337 -0.111 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.813 -2.928 2.403 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.718 -2.096 1.154 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.696 -4.560 2.639 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.123 -2.912 3.054 1.00 0.00 H new ATOM 277 N ASP A 22 -6.344 -2.366 -1.100 1.00 0.00 N ATOM 278 CA ASP A 22 -5.430 -1.602 -1.942 1.00 0.00 C ATOM 279 C ASP A 22 -4.902 -0.379 -1.200 1.00 0.00 C ATOM 280 O ASP A 22 -3.724 -0.035 -1.308 1.00 0.00 O ATOM 281 CB ASP A 22 -6.131 -1.169 -3.230 1.00 0.00 C ATOM 282 CG ASP A 22 -6.773 -2.333 -3.960 1.00 0.00 C ATOM 283 OD1 ASP A 22 -7.648 -2.995 -3.366 1.00 0.00 O ATOM 284 OD2 ASP A 22 -6.398 -2.581 -5.126 1.00 0.00 O ATOM 0 H ASP A 22 -7.328 -2.122 -1.215 1.00 0.00 H new ATOM 0 HA ASP A 22 -4.586 -2.244 -2.195 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -6.894 -0.427 -2.993 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.409 -0.685 -3.888 1.00 0.00 H new ATOM 289 N ARG A 23 -5.780 0.275 -0.447 1.00 0.00 N ATOM 290 CA ARG A 23 -5.402 1.462 0.312 1.00 0.00 C ATOM 291 C ARG A 23 -4.285 1.142 1.300 1.00 0.00 C ATOM 292 O ARG A 23 -3.418 1.976 1.565 1.00 0.00 O ATOM 293 CB ARG A 23 -6.614 2.023 1.059 1.00 0.00 C ATOM 294 CG ARG A 23 -7.115 1.118 2.172 1.00 0.00 C ATOM 295 CD ARG A 23 -8.389 1.661 2.800 1.00 0.00 C ATOM 296 NE ARG A 23 -8.167 2.936 3.475 1.00 0.00 N ATOM 297 CZ ARG A 23 -7.728 3.039 4.725 1.00 0.00 C ATOM 298 NH1 ARG A 23 -7.466 1.948 5.431 1.00 0.00 N ATOM 299 NH2 ARG A 23 -7.550 4.236 5.271 1.00 0.00 N ATOM 0 H ARG A 23 -6.758 0.003 -0.346 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.038 2.212 -0.391 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.353 2.993 1.481 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.422 2.192 0.348 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.300 0.120 1.775 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.345 1.019 2.937 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.148 1.787 2.028 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.778 0.936 3.515 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.359 3.795 2.959 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.601 1.027 5.015 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.129 2.030 6.390 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.750 5.078 4.731 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.213 4.314 6.231 1.00 0.00 H new ATOM 313 N LEU A 24 -4.312 -0.069 1.844 1.00 0.00 N ATOM 314 CA LEU A 24 -3.302 -0.500 2.804 1.00 0.00 C ATOM 315 C LEU A 24 -1.906 -0.437 2.192 1.00 0.00 C ATOM 316 O LEU A 24 -1.036 0.286 2.679 1.00 0.00 O ATOM 317 CB LEU A 24 -3.597 -1.922 3.282 1.00 0.00 C ATOM 318 CG LEU A 24 -4.722 -2.066 4.308 1.00 0.00 C ATOM 319 CD1 LEU A 24 -5.158 -3.518 4.423 1.00 0.00 C ATOM 320 CD2 LEU A 24 -4.280 -1.530 5.662 1.00 0.00 C ATOM 0 H LEU A 24 -5.023 -0.771 1.637 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.336 0.178 3.657 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.845 -2.532 2.413 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.685 -2.336 3.712 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.575 -1.479 3.968 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.959 -3.600 5.158 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.516 -3.868 3.455 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.312 -4.128 4.739 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.093 -1.640 6.380 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.411 -2.089 6.009 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.019 -0.476 5.568 1.00 0.00 H new ATOM 332 N ILE A 25 -1.701 -1.196 1.121 1.00 0.00 N ATOM 333 CA ILE A 25 -0.412 -1.223 0.440 1.00 0.00 C ATOM 334 C ILE A 25 -0.007 0.171 -0.027 1.00 0.00 C ATOM 335 O ILE A 25 1.178 0.472 -0.165 1.00 0.00 O ATOM 336 CB ILE A 25 -0.437 -2.171 -0.773 1.00 0.00 C ATOM 337 CG1 ILE A 25 0.964 -2.302 -1.375 1.00 0.00 C ATOM 338 CG2 ILE A 25 -1.423 -1.670 -1.818 1.00 0.00 C ATOM 339 CD1 ILE A 25 1.865 -3.244 -0.609 1.00 0.00 C ATOM 0 H ILE A 25 -2.410 -1.800 0.706 1.00 0.00 H new ATOM 0 HA ILE A 25 0.319 -1.588 1.162 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.762 -3.156 -0.438 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.877 -2.651 -2.404 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.429 -1.317 -1.411 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.429 -2.351 -2.669 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.422 -1.624 -1.383 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -1.126 -0.676 -2.151 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.841 -3.288 -1.092 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.982 -2.885 0.413 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.422 -4.240 -0.595 1.00 0.00 H new ATOM 351 N LYS A 26 -1.001 1.020 -0.268 1.00 0.00 N ATOM 352 CA LYS A 26 -0.750 2.385 -0.716 1.00 0.00 C ATOM 353 C LYS A 26 -0.206 3.240 0.424 1.00 0.00 C ATOM 354 O LYS A 26 0.905 3.765 0.343 1.00 0.00 O ATOM 355 CB LYS A 26 -2.035 3.007 -1.267 1.00 0.00 C ATOM 356 CG LYS A 26 -2.427 2.481 -2.637 1.00 0.00 C ATOM 357 CD LYS A 26 -1.565 3.083 -3.733 1.00 0.00 C ATOM 358 CE LYS A 26 -2.204 2.913 -5.102 1.00 0.00 C ATOM 359 NZ LYS A 26 -1.184 2.815 -6.183 1.00 0.00 N ATOM 0 H LYS A 26 -1.988 0.787 -0.160 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.002 2.350 -1.508 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.849 2.817 -0.568 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.910 4.088 -1.325 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.331 1.395 -2.652 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.475 2.711 -2.830 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.408 4.143 -3.533 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.584 2.609 -3.727 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.823 2.016 -5.105 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.865 3.757 -5.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.660 2.700 -7.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.609 3.682 -6.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.569 1.995 -6.007 1.00 0.00 H new ATOM 373 N SER A 27 -0.995 3.377 1.484 1.00 0.00 N ATOM 374 CA SER A 27 -0.593 4.171 2.639 1.00 0.00 C ATOM 375 C SER A 27 0.670 3.601 3.277 1.00 0.00 C ATOM 376 O SER A 27 1.550 4.345 3.713 1.00 0.00 O ATOM 377 CB SER A 27 -1.722 4.217 3.671 1.00 0.00 C ATOM 378 OG SER A 27 -1.459 5.186 4.671 1.00 0.00 O ATOM 0 H SER A 27 -1.917 2.948 1.567 1.00 0.00 H new ATOM 0 HA SER A 27 -0.381 5.184 2.296 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.664 4.449 3.174 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.838 3.236 4.132 1.00 0.00 H new ATOM 0 HG SER A 27 -2.195 5.197 5.317 1.00 0.00 H new ATOM 384 N HIS A 28 0.753 2.275 3.329 1.00 0.00 N ATOM 385 CA HIS A 28 1.909 1.604 3.913 1.00 0.00 C ATOM 386 C HIS A 28 3.207 2.138 3.315 1.00 0.00 C ATOM 387 O HIS A 28 4.009 2.765 4.008 1.00 0.00 O ATOM 388 CB HIS A 28 1.815 0.094 3.690 1.00 0.00 C ATOM 389 CG HIS A 28 3.129 -0.613 3.820 1.00 0.00 C ATOM 390 ND1 HIS A 28 3.561 -1.189 4.996 1.00 0.00 N ATOM 391 CD2 HIS A 28 4.106 -0.838 2.911 1.00 0.00 C ATOM 392 CE1 HIS A 28 4.748 -1.736 4.806 1.00 0.00 C ATOM 393 NE2 HIS A 28 5.102 -1.537 3.549 1.00 0.00 N ATOM 0 H HIS A 28 0.034 1.645 2.974 1.00 0.00 H new ATOM 0 HA HIS A 28 1.913 1.806 4.984 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.112 -0.328 4.408 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.407 -0.094 2.697 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.044 -1.192 5.875 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.103 -0.526 1.877 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.330 -2.257 5.551 1.00 0.00 H new ATOM 401 N ILE A 29 3.407 1.885 2.026 1.00 0.00 N ATOM 402 CA ILE A 29 4.608 2.341 1.336 1.00 0.00 C ATOM 403 C ILE A 29 4.898 3.805 1.647 1.00 0.00 C ATOM 404 O ILE A 29 6.051 4.193 1.839 1.00 0.00 O ATOM 405 CB ILE A 29 4.480 2.168 -0.189 1.00 0.00 C ATOM 406 CG1 ILE A 29 4.274 0.694 -0.542 1.00 0.00 C ATOM 407 CG2 ILE A 29 5.713 2.719 -0.890 1.00 0.00 C ATOM 408 CD1 ILE A 29 3.786 0.473 -1.957 1.00 0.00 C ATOM 0 H ILE A 29 2.754 1.367 1.438 1.00 0.00 H new ATOM 0 HA ILE A 29 5.432 1.725 1.696 1.00 0.00 H new ATOM 0 HB ILE A 29 3.610 2.729 -0.531 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.215 0.161 -0.403 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.556 0.259 0.153 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.608 2.589 -1.967 1.00 0.00 H new ATOM 0 HG22 ILE A 29 5.819 3.779 -0.661 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.597 2.183 -0.545 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.662 -0.595 -2.137 1.00 0.00 H new ATOM 0 HD12 ILE A 29 2.830 0.977 -2.095 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.514 0.877 -2.660 1.00 0.00 H new ATOM 420 N LYS A 30 3.846 4.614 1.698 1.00 0.00 N ATOM 421 CA LYS A 30 3.986 6.035 1.990 1.00 0.00 C ATOM 422 C LYS A 30 4.735 6.250 3.302 1.00 0.00 C ATOM 423 O LYS A 30 5.851 6.771 3.314 1.00 0.00 O ATOM 424 CB LYS A 30 2.609 6.700 2.062 1.00 0.00 C ATOM 425 CG LYS A 30 2.624 8.172 1.686 1.00 0.00 C ATOM 426 CD LYS A 30 2.871 8.365 0.199 1.00 0.00 C ATOM 427 CE LYS A 30 1.567 8.389 -0.584 1.00 0.00 C ATOM 428 NZ LYS A 30 1.160 7.026 -1.025 1.00 0.00 N ATOM 0 H LYS A 30 2.885 4.309 1.541 1.00 0.00 H new ATOM 0 HA LYS A 30 4.562 6.491 1.184 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.924 6.171 1.399 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.217 6.596 3.074 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.673 8.628 1.960 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.399 8.686 2.254 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.411 9.298 0.037 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.505 7.560 -0.173 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.780 8.821 0.034 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.678 9.035 -1.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.597 7.097 -1.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.008 6.452 -1.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.591 6.576 -0.280 1.00 0.00 H new ATOM 442 N THR A 31 4.115 5.845 4.406 1.00 0.00 N ATOM 443 CA THR A 31 4.723 5.992 5.722 1.00 0.00 C ATOM 444 C THR A 31 5.908 5.048 5.889 1.00 0.00 C ATOM 445 O THR A 31 7.023 5.481 6.174 1.00 0.00 O ATOM 446 CB THR A 31 3.704 5.724 6.845 1.00 0.00 C ATOM 447 OG1 THR A 31 2.526 6.510 6.636 1.00 0.00 O ATOM 448 CG2 THR A 31 4.301 6.048 8.206 1.00 0.00 C ATOM 0 H THR A 31 3.191 5.412 4.414 1.00 0.00 H new ATOM 0 HA THR A 31 5.070 7.022 5.796 1.00 0.00 H new ATOM 0 HB THR A 31 3.443 4.666 6.823 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.883 6.332 7.354 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.563 5.851 8.983 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.180 5.427 8.375 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.588 7.099 8.236 1.00 0.00 H new ATOM 456 N ASN A 32 5.658 3.755 5.710 1.00 0.00 N ATOM 457 CA ASN A 32 6.705 2.748 5.842 1.00 0.00 C ATOM 458 C ASN A 32 7.901 3.089 4.958 1.00 0.00 C ATOM 459 O ASN A 32 9.048 3.052 5.406 1.00 0.00 O ATOM 460 CB ASN A 32 6.162 1.366 5.473 1.00 0.00 C ATOM 461 CG ASN A 32 4.960 0.974 6.312 1.00 0.00 C ATOM 462 OD1 ASN A 32 3.816 1.220 5.930 1.00 0.00 O ATOM 463 ND2 ASN A 32 5.216 0.362 7.462 1.00 0.00 N ATOM 0 H ASN A 32 4.740 3.380 5.473 1.00 0.00 H new ATOM 0 HA ASN A 32 7.034 2.736 6.881 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.884 1.357 4.419 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.949 0.623 5.601 1.00 0.00 H new ATOM 0 HD21 ASN A 32 4.448 0.075 8.069 1.00 0.00 H new ATOM 0 HD22 ASN A 32 6.181 0.178 7.738 1.00 0.00 H new ATOM 470 N HIS A 33 7.625 3.421 3.701 1.00 0.00 N ATOM 471 CA HIS A 33 8.679 3.770 2.754 1.00 0.00 C ATOM 472 C HIS A 33 8.517 5.207 2.266 1.00 0.00 C ATOM 473 O HIS A 33 7.973 5.466 1.193 1.00 0.00 O ATOM 474 CB HIS A 33 8.662 2.810 1.564 1.00 0.00 C ATOM 475 CG HIS A 33 8.405 1.386 1.947 1.00 0.00 C ATOM 476 ND1 HIS A 33 9.092 0.741 2.954 1.00 0.00 N ATOM 477 CD2 HIS A 33 7.528 0.481 1.454 1.00 0.00 C ATOM 478 CE1 HIS A 33 8.650 -0.499 3.062 1.00 0.00 C ATOM 479 NE2 HIS A 33 7.700 -0.683 2.163 1.00 0.00 N ATOM 0 H HIS A 33 6.682 3.456 3.314 1.00 0.00 H new ATOM 0 HA HIS A 33 9.637 3.685 3.267 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.896 3.132 0.859 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.618 2.871 1.045 1.00 0.00 H new ATOM 0 HD1 HIS A 33 9.827 1.157 3.526 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.823 0.644 0.652 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.005 -1.237 3.766 1.00 0.00 H new ATOM 487 N PRO A 34 8.999 6.164 3.073 1.00 0.00 N ATOM 488 CA PRO A 34 8.918 7.590 2.744 1.00 0.00 C ATOM 489 C PRO A 34 9.833 7.970 1.584 1.00 0.00 C ATOM 490 O PRO A 34 9.396 8.592 0.616 1.00 0.00 O ATOM 491 CB PRO A 34 9.376 8.278 4.033 1.00 0.00 C ATOM 492 CG PRO A 34 10.239 7.272 4.713 1.00 0.00 C ATOM 493 CD PRO A 34 9.659 5.928 4.367 1.00 0.00 C ATOM 0 HA PRO A 34 7.917 7.878 2.423 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.928 9.193 3.819 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.526 8.557 4.656 1.00 0.00 H new ATOM 0 HG2 PRO A 34 11.272 7.351 4.374 1.00 0.00 H new ATOM 0 HG3 PRO A 34 10.245 7.428 5.792 1.00 0.00 H new ATOM 0 HD2 PRO A 34 10.433 5.164 4.290 1.00 0.00 H new ATOM 0 HD3 PRO A 34 8.951 5.589 5.123 1.00 0.00 H new ATOM 501 N GLU A 35 11.103 7.592 1.690 1.00 0.00 N ATOM 502 CA GLU A 35 12.078 7.895 0.648 1.00 0.00 C ATOM 503 C GLU A 35 12.567 6.616 -0.026 1.00 0.00 C ATOM 504 O GLU A 35 12.819 6.594 -1.231 1.00 0.00 O ATOM 505 CB GLU A 35 13.265 8.660 1.237 1.00 0.00 C ATOM 506 CG GLU A 35 13.955 7.930 2.377 1.00 0.00 C ATOM 507 CD GLU A 35 15.315 8.514 2.705 1.00 0.00 C ATOM 508 OE1 GLU A 35 15.974 9.038 1.782 1.00 0.00 O ATOM 509 OE2 GLU A 35 15.722 8.448 3.884 1.00 0.00 O ATOM 0 H GLU A 35 11.481 7.076 2.485 1.00 0.00 H new ATOM 0 HA GLU A 35 11.590 8.517 -0.102 1.00 0.00 H new ATOM 0 HB2 GLU A 35 13.991 8.851 0.447 1.00 0.00 H new ATOM 0 HB3 GLU A 35 12.920 9.630 1.594 1.00 0.00 H new ATOM 0 HG2 GLU A 35 13.323 7.970 3.264 1.00 0.00 H new ATOM 0 HG3 GLU A 35 14.069 6.878 2.114 1.00 0.00 H new