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 30:sc= -0.734 USER MOD Set 1.2: A 15 CYS SG : rot -39:sc= -1.12 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -4.97! C(o=-12!,f=-14!) USER MOD Set 1.4: A 32 ASN :FLIP amide:sc= -3.37! C(o=-14!,f=-12!) USER MOD Set 1.5: A 33 HIS :FLIP no HD1:sc= -2.21 X(o=-13,f=-12) USER MOD Single : A 10 TYR OH : rot -103:sc= 0.00485 USER MOD Single : A 11 SER OG : rot -65:sc= 0.00329 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 148:sc= -0.248 (180deg=-1.45!) USER MOD Single : A 27 SER OG : rot -21:sc= 0.438 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 101 N TYR A 10 -2.213 -8.396 -3.448 1.00 0.00 N ATOM 102 CA TYR A 10 -1.438 -7.165 -3.348 1.00 0.00 C ATOM 103 C TYR A 10 -0.261 -7.337 -2.392 1.00 0.00 C ATOM 104 O TYR A 10 -0.444 -7.642 -1.214 1.00 0.00 O ATOM 105 CB TYR A 10 -2.329 -6.014 -2.876 1.00 0.00 C ATOM 106 CG TYR A 10 -3.711 -6.028 -3.489 1.00 0.00 C ATOM 107 CD1 TYR A 10 -3.899 -5.744 -4.836 1.00 0.00 C ATOM 108 CD2 TYR A 10 -4.830 -6.326 -2.720 1.00 0.00 C ATOM 109 CE1 TYR A 10 -5.160 -5.755 -5.399 1.00 0.00 C ATOM 110 CE2 TYR A 10 -6.095 -6.341 -3.276 1.00 0.00 C ATOM 111 CZ TYR A 10 -6.255 -6.054 -4.615 1.00 0.00 C ATOM 112 OH TYR A 10 -7.513 -6.067 -5.173 1.00 0.00 O ATOM 0 HA TYR A 10 -1.047 -6.931 -4.338 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.421 -6.059 -1.791 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.844 -5.068 -3.116 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.044 -5.511 -5.453 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.709 -6.550 -1.670 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.288 -5.531 -6.448 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.954 -6.576 -2.665 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.988 -5.246 -4.927 1.00 0.00 H new ATOM 122 N SER A 11 0.947 -7.138 -2.910 1.00 0.00 N ATOM 123 CA SER A 11 2.155 -7.274 -2.105 1.00 0.00 C ATOM 124 C SER A 11 3.097 -6.097 -2.336 1.00 0.00 C ATOM 125 O SER A 11 3.212 -5.588 -3.452 1.00 0.00 O ATOM 126 CB SER A 11 2.869 -8.586 -2.436 1.00 0.00 C ATOM 127 OG SER A 11 2.236 -9.685 -1.804 1.00 0.00 O ATOM 0 H SER A 11 1.115 -6.882 -3.883 1.00 0.00 H new ATOM 0 HA SER A 11 1.863 -7.283 -1.055 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.876 -8.738 -3.515 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.909 -8.528 -2.116 1.00 0.00 H new ATOM 0 HG SER A 11 2.321 -9.597 -0.832 1.00 0.00 H new ATOM 133 N CYS A 12 3.770 -5.668 -1.274 1.00 0.00 N ATOM 134 CA CYS A 12 4.702 -4.551 -1.358 1.00 0.00 C ATOM 135 C CYS A 12 6.018 -4.987 -1.996 1.00 0.00 C ATOM 136 O CYS A 12 6.761 -5.804 -1.450 1.00 0.00 O ATOM 137 CB CYS A 12 4.965 -3.972 0.034 1.00 0.00 C ATOM 138 SG CYS A 12 5.922 -2.422 0.026 1.00 0.00 S ATOM 0 H CYS A 12 3.687 -6.078 -0.344 1.00 0.00 H new ATOM 0 HA CYS A 12 4.251 -3.782 -1.985 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.010 -3.794 0.528 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.499 -4.713 0.629 1.00 0.00 H new ATOM 0 HG CYS A 12 5.680 -1.768 -1.071 1.00 0.00 H new ATOM 143 N PRO A 13 6.315 -4.430 -3.179 1.00 0.00 N ATOM 144 CA PRO A 13 7.542 -4.746 -3.917 1.00 0.00 C ATOM 145 C PRO A 13 8.788 -4.193 -3.234 1.00 0.00 C ATOM 146 O PRO A 13 9.900 -4.327 -3.744 1.00 0.00 O ATOM 147 CB PRO A 13 7.327 -4.064 -5.271 1.00 0.00 C ATOM 148 CG PRO A 13 6.374 -2.955 -4.989 1.00 0.00 C ATOM 149 CD PRO A 13 5.476 -3.449 -3.888 1.00 0.00 C ATOM 0 HA PRO A 13 7.710 -5.821 -3.987 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.265 -3.686 -5.677 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.919 -4.760 -6.004 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.904 -2.053 -4.684 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.797 -2.701 -5.878 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.163 -2.638 -3.230 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.569 -3.907 -4.284 1.00 0.00 H new ATOM 157 N VAL A 14 8.595 -3.570 -2.075 1.00 0.00 N ATOM 158 CA VAL A 14 9.703 -2.998 -1.321 1.00 0.00 C ATOM 159 C VAL A 14 10.179 -3.953 -0.233 1.00 0.00 C ATOM 160 O VAL A 14 11.357 -4.307 -0.173 1.00 0.00 O ATOM 161 CB VAL A 14 9.309 -1.656 -0.675 1.00 0.00 C ATOM 162 CG1 VAL A 14 10.529 -0.973 -0.075 1.00 0.00 C ATOM 163 CG2 VAL A 14 8.630 -0.754 -1.693 1.00 0.00 C ATOM 0 H VAL A 14 7.681 -3.449 -1.639 1.00 0.00 H new ATOM 0 HA VAL A 14 10.513 -2.827 -2.030 1.00 0.00 H new ATOM 0 HB VAL A 14 8.601 -1.854 0.130 1.00 0.00 H new ATOM 0 HG11 VAL A 14 10.231 -0.027 0.377 1.00 0.00 H new ATOM 0 HG12 VAL A 14 10.968 -1.617 0.687 1.00 0.00 H new ATOM 0 HG13 VAL A 14 11.263 -0.786 -0.859 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.359 0.189 -1.219 1.00 0.00 H new ATOM 0 HG22 VAL A 14 9.312 -0.561 -2.521 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.731 -1.243 -2.070 1.00 0.00 H new ATOM 173 N CYS A 15 9.255 -4.369 0.627 1.00 0.00 N ATOM 174 CA CYS A 15 9.578 -5.285 1.715 1.00 0.00 C ATOM 175 C CYS A 15 8.765 -6.571 1.602 1.00 0.00 C ATOM 176 O CYS A 15 8.354 -7.147 2.610 1.00 0.00 O ATOM 177 CB CYS A 15 9.314 -4.618 3.066 1.00 0.00 C ATOM 178 SG CYS A 15 7.634 -3.936 3.243 1.00 0.00 S ATOM 0 H CYS A 15 8.276 -4.086 0.591 1.00 0.00 H new ATOM 0 HA CYS A 15 10.636 -5.537 1.643 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.484 -5.347 3.858 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.037 -3.816 3.211 1.00 0.00 H new ATOM 0 HG CYS A 15 7.268 -3.387 2.123 1.00 0.00 H new ATOM 183 N GLU A 16 8.538 -7.016 0.370 1.00 0.00 N ATOM 184 CA GLU A 16 7.774 -8.233 0.127 1.00 0.00 C ATOM 185 C GLU A 16 6.673 -8.403 1.170 1.00 0.00 C ATOM 186 O GLU A 16 6.560 -9.451 1.806 1.00 0.00 O ATOM 187 CB GLU A 16 8.698 -9.453 0.142 1.00 0.00 C ATOM 188 CG GLU A 16 9.466 -9.651 -1.154 1.00 0.00 C ATOM 189 CD GLU A 16 10.189 -10.983 -1.206 1.00 0.00 C ATOM 190 OE1 GLU A 16 10.754 -11.391 -0.170 1.00 0.00 O ATOM 191 OE2 GLU A 16 10.190 -11.616 -2.282 1.00 0.00 O ATOM 0 H GLU A 16 8.872 -6.552 -0.474 1.00 0.00 H new ATOM 0 HA GLU A 16 7.310 -8.149 -0.856 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.408 -9.351 0.963 1.00 0.00 H new ATOM 0 HB3 GLU A 16 8.105 -10.345 0.343 1.00 0.00 H new ATOM 0 HG2 GLU A 16 8.776 -9.583 -1.995 1.00 0.00 H new ATOM 0 HG3 GLU A 16 10.190 -8.844 -1.270 1.00 0.00 H new ATOM 198 N LYS A 17 5.864 -7.363 1.342 1.00 0.00 N ATOM 199 CA LYS A 17 4.771 -7.394 2.307 1.00 0.00 C ATOM 200 C LYS A 17 3.465 -7.805 1.636 1.00 0.00 C ATOM 201 O LYS A 17 3.381 -7.876 0.410 1.00 0.00 O ATOM 202 CB LYS A 17 4.608 -6.024 2.968 1.00 0.00 C ATOM 203 CG LYS A 17 3.886 -6.075 4.303 1.00 0.00 C ATOM 204 CD LYS A 17 4.216 -4.866 5.163 1.00 0.00 C ATOM 205 CE LYS A 17 4.060 -5.175 6.643 1.00 0.00 C ATOM 206 NZ LYS A 17 3.965 -3.935 7.462 1.00 0.00 N ATOM 0 H LYS A 17 5.945 -6.487 0.825 1.00 0.00 H new ATOM 0 HA LYS A 17 5.015 -8.132 3.071 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.593 -5.581 3.114 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.060 -5.367 2.293 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.810 -6.120 4.134 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.163 -6.986 4.833 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.238 -4.544 4.963 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.562 -4.037 4.893 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.166 -5.780 6.795 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.909 -5.769 6.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.860 -4.189 8.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.829 -3.369 7.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.140 -3.380 7.157 1.00 0.00 H new ATOM 220 N SER A 18 2.447 -8.074 2.447 1.00 0.00 N ATOM 221 CA SER A 18 1.145 -8.480 1.932 1.00 0.00 C ATOM 222 C SER A 18 0.019 -7.778 2.685 1.00 0.00 C ATOM 223 O SER A 18 0.050 -7.669 3.911 1.00 0.00 O ATOM 224 CB SER A 18 0.979 -9.997 2.043 1.00 0.00 C ATOM 225 OG SER A 18 1.065 -10.422 3.392 1.00 0.00 O ATOM 0 H SER A 18 2.499 -8.018 3.464 1.00 0.00 H new ATOM 0 HA SER A 18 1.092 -8.191 0.882 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.016 -10.292 1.626 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.748 -10.494 1.452 1.00 0.00 H new ATOM 0 HG SER A 18 0.954 -11.395 3.436 1.00 0.00 H new ATOM 231 N PHE A 19 -0.975 -7.302 1.942 1.00 0.00 N ATOM 232 CA PHE A 19 -2.111 -6.609 2.538 1.00 0.00 C ATOM 233 C PHE A 19 -3.428 -7.184 2.026 1.00 0.00 C ATOM 234 O PHE A 19 -3.456 -7.918 1.038 1.00 0.00 O ATOM 235 CB PHE A 19 -2.041 -5.112 2.229 1.00 0.00 C ATOM 236 CG PHE A 19 -0.925 -4.404 2.943 1.00 0.00 C ATOM 237 CD1 PHE A 19 0.366 -4.433 2.439 1.00 0.00 C ATOM 238 CD2 PHE A 19 -1.166 -3.710 4.117 1.00 0.00 C ATOM 239 CE1 PHE A 19 1.395 -3.784 3.095 1.00 0.00 C ATOM 240 CE2 PHE A 19 -0.141 -3.058 4.777 1.00 0.00 C ATOM 241 CZ PHE A 19 1.141 -3.094 4.264 1.00 0.00 C ATOM 0 H PHE A 19 -1.017 -7.384 0.926 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.067 -6.753 3.618 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.918 -4.976 1.155 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.989 -4.648 2.502 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.570 -4.969 1.524 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.167 -3.678 4.522 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.397 -3.816 2.694 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.342 -2.521 5.692 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.943 -2.584 4.776 1.00 0.00 H new ATOM 251 N SER A 20 -4.519 -6.846 2.706 1.00 0.00 N ATOM 252 CA SER A 20 -5.840 -7.331 2.324 1.00 0.00 C ATOM 253 C SER A 20 -6.499 -6.384 1.326 1.00 0.00 C ATOM 254 O SER A 20 -7.093 -6.820 0.341 1.00 0.00 O ATOM 255 CB SER A 20 -6.727 -7.485 3.561 1.00 0.00 C ATOM 256 OG SER A 20 -6.150 -8.381 4.494 1.00 0.00 O ATOM 0 H SER A 20 -4.514 -6.238 3.525 1.00 0.00 H new ATOM 0 HA SER A 20 -5.719 -8.304 1.849 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.875 -6.512 4.030 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.711 -7.848 3.264 1.00 0.00 H new ATOM 0 HG SER A 20 -6.735 -8.461 5.276 1.00 0.00 H new ATOM 262 N GLU A 21 -6.388 -5.086 1.589 1.00 0.00 N ATOM 263 CA GLU A 21 -6.974 -4.077 0.715 1.00 0.00 C ATOM 264 C GLU A 21 -5.891 -3.342 -0.070 1.00 0.00 C ATOM 265 O GLU A 21 -4.702 -3.473 0.221 1.00 0.00 O ATOM 266 CB GLU A 21 -7.795 -3.077 1.532 1.00 0.00 C ATOM 267 CG GLU A 21 -8.803 -3.731 2.461 1.00 0.00 C ATOM 268 CD GLU A 21 -10.122 -4.028 1.775 1.00 0.00 C ATOM 269 OE1 GLU A 21 -10.886 -3.074 1.519 1.00 0.00 O ATOM 270 OE2 GLU A 21 -10.391 -5.215 1.494 1.00 0.00 O ATOM 0 H GLU A 21 -5.898 -4.709 2.400 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.631 -4.583 0.008 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.117 -2.460 2.122 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.322 -2.410 0.850 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.384 -4.659 2.851 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.981 -3.078 3.315 1.00 0.00 H new ATOM 277 N ASP A 22 -6.312 -2.571 -1.067 1.00 0.00 N ATOM 278 CA ASP A 22 -5.379 -1.815 -1.894 1.00 0.00 C ATOM 279 C ASP A 22 -4.994 -0.503 -1.218 1.00 0.00 C ATOM 280 O ASP A 22 -3.839 -0.079 -1.277 1.00 0.00 O ATOM 281 CB ASP A 22 -5.993 -1.535 -3.267 1.00 0.00 C ATOM 282 CG ASP A 22 -6.436 -2.801 -3.972 1.00 0.00 C ATOM 283 OD1 ASP A 22 -7.536 -3.301 -3.658 1.00 0.00 O ATOM 284 OD2 ASP A 22 -5.682 -3.293 -4.838 1.00 0.00 O ATOM 0 H ASP A 22 -7.293 -2.453 -1.322 1.00 0.00 H new ATOM 0 HA ASP A 22 -4.478 -2.414 -2.023 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -6.848 -0.869 -3.150 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.265 -1.013 -3.888 1.00 0.00 H new ATOM 289 N ARG A 23 -5.967 0.135 -0.577 1.00 0.00 N ATOM 290 CA ARG A 23 -5.730 1.400 0.108 1.00 0.00 C ATOM 291 C ARG A 23 -4.683 1.236 1.205 1.00 0.00 C ATOM 292 O ARG A 23 -4.125 2.218 1.698 1.00 0.00 O ATOM 293 CB ARG A 23 -7.034 1.932 0.707 1.00 0.00 C ATOM 294 CG ARG A 23 -7.525 1.133 1.903 1.00 0.00 C ATOM 295 CD ARG A 23 -6.988 1.697 3.209 1.00 0.00 C ATOM 296 NE ARG A 23 -7.514 3.031 3.486 1.00 0.00 N ATOM 297 CZ ARG A 23 -8.649 3.252 4.140 1.00 0.00 C ATOM 298 NH1 ARG A 23 -9.373 2.233 4.581 1.00 0.00 N ATOM 299 NH2 ARG A 23 -9.061 4.495 4.353 1.00 0.00 N ATOM 0 H ARG A 23 -6.927 -0.203 -0.518 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.355 2.116 -0.623 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.889 2.969 1.009 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.806 1.929 -0.063 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.615 1.140 1.924 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.214 0.093 1.800 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.249 1.027 4.028 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.900 1.738 3.166 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.981 3.837 3.160 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.059 1.276 4.419 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.244 2.406 5.083 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.506 5.281 4.015 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.933 4.664 4.855 1.00 0.00 H new ATOM 313 N LEU A 24 -4.421 -0.010 1.584 1.00 0.00 N ATOM 314 CA LEU A 24 -3.441 -0.304 2.624 1.00 0.00 C ATOM 315 C LEU A 24 -2.036 -0.393 2.038 1.00 0.00 C ATOM 316 O LEU A 24 -1.088 0.171 2.586 1.00 0.00 O ATOM 317 CB LEU A 24 -3.796 -1.613 3.331 1.00 0.00 C ATOM 318 CG LEU A 24 -4.967 -1.551 4.312 1.00 0.00 C ATOM 319 CD1 LEU A 24 -5.359 -2.949 4.765 1.00 0.00 C ATOM 320 CD2 LEU A 24 -4.616 -0.678 5.508 1.00 0.00 C ATOM 0 H LEU A 24 -4.874 -0.833 1.187 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.461 0.510 3.349 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.023 -2.362 2.572 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.915 -1.962 3.870 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.820 -1.105 3.801 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.194 -2.885 5.463 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.654 -3.542 3.900 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.510 -3.423 5.258 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.461 -0.646 6.195 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.748 -1.094 6.020 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.387 0.332 5.167 1.00 0.00 H new ATOM 332 N ILE A 25 -1.910 -1.102 0.922 1.00 0.00 N ATOM 333 CA ILE A 25 -0.621 -1.261 0.260 1.00 0.00 C ATOM 334 C ILE A 25 -0.061 0.085 -0.185 1.00 0.00 C ATOM 335 O ILE A 25 1.148 0.242 -0.357 1.00 0.00 O ATOM 336 CB ILE A 25 -0.727 -2.191 -0.963 1.00 0.00 C ATOM 337 CG1 ILE A 25 0.667 -2.553 -1.478 1.00 0.00 C ATOM 338 CG2 ILE A 25 -1.548 -1.530 -2.060 1.00 0.00 C ATOM 339 CD1 ILE A 25 1.297 -3.720 -0.749 1.00 0.00 C ATOM 0 H ILE A 25 -2.685 -1.576 0.457 1.00 0.00 H new ATOM 0 HA ILE A 25 0.055 -1.709 0.989 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.231 -3.109 -0.661 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.603 -2.790 -2.540 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.317 -1.683 -1.385 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.614 -2.199 -2.918 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.550 -1.318 -1.687 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -1.069 -0.599 -2.362 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.284 -3.920 -1.167 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.394 -3.478 0.309 1.00 0.00 H new ATOM 0 HD13 ILE A 25 0.668 -4.603 -0.864 1.00 0.00 H new ATOM 351 N LYS A 26 -0.949 1.057 -0.370 1.00 0.00 N ATOM 352 CA LYS A 26 -0.545 2.392 -0.793 1.00 0.00 C ATOM 353 C LYS A 26 -0.177 3.256 0.410 1.00 0.00 C ATOM 354 O LYS A 26 0.771 4.039 0.357 1.00 0.00 O ATOM 355 CB LYS A 26 -1.670 3.060 -1.588 1.00 0.00 C ATOM 356 CG LYS A 26 -2.830 3.525 -0.726 1.00 0.00 C ATOM 357 CD LYS A 26 -3.800 4.389 -1.515 1.00 0.00 C ATOM 358 CE LYS A 26 -3.397 5.855 -1.478 1.00 0.00 C ATOM 359 NZ LYS A 26 -2.386 6.179 -2.521 1.00 0.00 N ATOM 0 H LYS A 26 -1.953 0.944 -0.233 1.00 0.00 H new ATOM 0 HA LYS A 26 0.334 2.293 -1.430 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.264 3.915 -2.128 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.042 2.359 -2.335 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.356 2.659 -0.325 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.449 4.089 0.125 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.836 4.046 -2.549 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.804 4.276 -1.107 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.280 6.478 -1.622 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.994 6.096 -0.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.521 7.159 -2.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.431 6.074 -2.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.499 5.531 -3.327 1.00 0.00 H new ATOM 373 N SER A 27 -0.932 3.106 1.494 1.00 0.00 N ATOM 374 CA SER A 27 -0.686 3.874 2.709 1.00 0.00 C ATOM 375 C SER A 27 0.547 3.352 3.441 1.00 0.00 C ATOM 376 O SER A 27 1.208 4.090 4.171 1.00 0.00 O ATOM 377 CB SER A 27 -1.905 3.813 3.631 1.00 0.00 C ATOM 378 OG SER A 27 -2.140 2.489 4.080 1.00 0.00 O ATOM 0 H SER A 27 -1.719 2.460 1.556 1.00 0.00 H new ATOM 0 HA SER A 27 -0.506 4.911 2.425 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.750 4.469 4.488 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.784 4.182 3.102 1.00 0.00 H new ATOM 0 HG SER A 27 -1.706 1.855 3.471 1.00 0.00 H new ATOM 384 N HIS A 28 0.849 2.073 3.240 1.00 0.00 N ATOM 385 CA HIS A 28 2.003 1.451 3.880 1.00 0.00 C ATOM 386 C HIS A 28 3.305 2.024 3.329 1.00 0.00 C ATOM 387 O HIS A 28 4.106 2.594 4.071 1.00 0.00 O ATOM 388 CB HIS A 28 1.971 -0.064 3.674 1.00 0.00 C ATOM 389 CG HIS A 28 3.329 -0.697 3.679 1.00 0.00 C ATOM 390 ND1 HIS A 28 3.946 -1.146 4.827 1.00 0.00 N ATOM 391 CD2 HIS A 28 4.188 -0.957 2.666 1.00 0.00 C ATOM 392 CE1 HIS A 28 5.126 -1.654 4.521 1.00 0.00 C ATOM 393 NE2 HIS A 28 5.297 -1.551 3.215 1.00 0.00 N ATOM 0 H HIS A 28 0.311 1.448 2.640 1.00 0.00 H new ATOM 0 HA HIS A 28 1.956 1.666 4.947 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.365 -0.517 4.459 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.480 -0.283 2.726 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.552 -1.094 5.767 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.030 -0.738 1.620 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.831 -2.081 5.219 1.00 0.00 H new ATOM 401 N ILE A 29 3.509 1.869 2.026 1.00 0.00 N ATOM 402 CA ILE A 29 4.714 2.372 1.376 1.00 0.00 C ATOM 403 C ILE A 29 4.988 3.819 1.772 1.00 0.00 C ATOM 404 O ILE A 29 6.136 4.208 1.990 1.00 0.00 O ATOM 405 CB ILE A 29 4.606 2.282 -0.157 1.00 0.00 C ATOM 406 CG1 ILE A 29 4.459 0.823 -0.595 1.00 0.00 C ATOM 407 CG2 ILE A 29 5.823 2.917 -0.812 1.00 0.00 C ATOM 408 CD1 ILE A 29 4.137 0.663 -2.065 1.00 0.00 C ATOM 0 H ILE A 29 2.856 1.399 1.399 1.00 0.00 H new ATOM 0 HA ILE A 29 5.539 1.744 1.711 1.00 0.00 H new ATOM 0 HB ILE A 29 3.719 2.829 -0.477 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.384 0.291 -0.374 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.672 0.353 -0.006 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.732 2.845 -1.896 1.00 0.00 H new ATOM 0 HG22 ILE A 29 5.887 3.966 -0.522 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.724 2.396 -0.489 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.047 -0.397 -2.305 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.196 1.167 -2.288 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.935 1.104 -2.662 1.00 0.00 H new ATOM 420 N LYS A 30 3.926 4.612 1.864 1.00 0.00 N ATOM 421 CA LYS A 30 4.051 6.017 2.236 1.00 0.00 C ATOM 422 C LYS A 30 4.764 6.163 3.576 1.00 0.00 C ATOM 423 O LYS A 30 5.832 6.771 3.660 1.00 0.00 O ATOM 424 CB LYS A 30 2.669 6.671 2.308 1.00 0.00 C ATOM 425 CG LYS A 30 2.718 8.183 2.440 1.00 0.00 C ATOM 426 CD LYS A 30 1.351 8.807 2.213 1.00 0.00 C ATOM 427 CE LYS A 30 1.385 10.314 2.417 1.00 0.00 C ATOM 428 NZ LYS A 30 1.971 11.019 1.243 1.00 0.00 N ATOM 0 H LYS A 30 2.969 4.306 1.686 1.00 0.00 H new ATOM 0 HA LYS A 30 4.645 6.518 1.472 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.106 6.411 1.412 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.125 6.258 3.157 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.081 8.451 3.432 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.429 8.589 1.720 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.011 8.583 1.202 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.629 8.362 2.898 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.373 10.680 2.593 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.967 10.547 3.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.977 12.044 1.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.945 10.689 1.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.401 10.818 0.397 1.00 0.00 H new ATOM 442 N THR A 31 4.169 5.601 4.624 1.00 0.00 N ATOM 443 CA THR A 31 4.748 5.669 5.960 1.00 0.00 C ATOM 444 C THR A 31 6.023 4.839 6.049 1.00 0.00 C ATOM 445 O THR A 31 7.089 5.355 6.379 1.00 0.00 O ATOM 446 CB THR A 31 3.753 5.179 7.029 1.00 0.00 C ATOM 447 OG1 THR A 31 2.567 5.981 6.999 1.00 0.00 O ATOM 448 CG2 THR A 31 4.376 5.237 8.415 1.00 0.00 C ATOM 0 H THR A 31 3.286 5.093 4.573 1.00 0.00 H new ATOM 0 HA THR A 31 4.986 6.716 6.149 1.00 0.00 H new ATOM 0 HB THR A 31 3.496 4.143 6.807 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.939 5.662 7.680 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.655 4.886 9.153 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.262 4.602 8.443 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.659 6.264 8.644 1.00 0.00 H new ATOM 456 N ASN A 32 5.905 3.549 5.752 1.00 0.00 N ATOM 457 CA ASN A 32 7.050 2.646 5.799 1.00 0.00 C ATOM 458 C ASN A 32 8.194 3.173 4.938 1.00 0.00 C ATOM 459 O ASN A 32 9.334 3.271 5.393 1.00 0.00 O ATOM 460 CB ASN A 32 6.644 1.249 5.327 1.00 0.00 C ATOM 461 CG ASN A 32 5.906 0.468 6.398 1.00 0.00 C ATOM 462 OD1 ASN A 32 4.647 0.823 6.627 1.00 0.00 O flip ATOM 463 ND2 ASN A 32 6.462 -0.442 7.012 1.00 0.00 N flip ATOM 0 H ASN A 32 5.029 3.105 5.476 1.00 0.00 H new ATOM 0 HA ASN A 32 7.393 2.588 6.832 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.011 1.337 4.444 1.00 0.00 H new ATOM 0 HB3 ASN A 32 7.535 0.697 5.027 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.431 -0.681 6.803 1.00 0.00 H new ATOM 0 HD22 ASN A 32 5.953 -0.958 7.730 1.00 0.00 H new ATOM 470 N HIS A 33 7.881 3.512 3.691 1.00 0.00 N ATOM 471 CA HIS A 33 8.883 4.030 2.766 1.00 0.00 C ATOM 472 C HIS A 33 8.487 5.412 2.255 1.00 0.00 C ATOM 473 O HIS A 33 7.928 5.563 1.169 1.00 0.00 O ATOM 474 CB HIS A 33 9.065 3.072 1.589 1.00 0.00 C ATOM 475 CG HIS A 33 8.808 1.638 1.938 1.00 0.00 C ATOM 476 ND1 HIS A 33 7.895 0.761 1.461 1.00 0.00 N flip ATOM 477 CD2 HIS A 33 9.537 0.953 2.887 1.00 0.00 C flip ATOM 478 CE1 HIS A 33 8.087 -0.427 2.122 1.00 0.00 C flip ATOM 479 NE2 HIS A 33 9.084 -0.285 2.977 1.00 0.00 N flip ATOM 0 H HIS A 33 6.943 3.437 3.298 1.00 0.00 H new ATOM 0 HA HIS A 33 9.827 4.117 3.303 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.393 3.367 0.784 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.081 3.168 1.207 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.351 1.364 3.466 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.516 -1.331 1.968 1.00 0.00 H new ATOM 0 HE2 HIS A 33 9.443 -1.008 3.601 1.00 0.00 H new ATOM 487 N PRO A 34 8.782 6.447 3.057 1.00 0.00 N ATOM 488 CA PRO A 34 8.465 7.835 2.707 1.00 0.00 C ATOM 489 C PRO A 34 9.323 8.353 1.558 1.00 0.00 C ATOM 490 O PRO A 34 8.806 8.883 0.575 1.00 0.00 O ATOM 491 CB PRO A 34 8.772 8.604 3.994 1.00 0.00 C ATOM 492 CG PRO A 34 9.781 7.768 4.703 1.00 0.00 C ATOM 493 CD PRO A 34 9.447 6.341 4.366 1.00 0.00 C ATOM 0 HA PRO A 34 7.436 7.945 2.364 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.163 9.598 3.777 1.00 0.00 H new ATOM 0 HB3 PRO A 34 7.875 8.739 4.598 1.00 0.00 H new ATOM 0 HG2 PRO A 34 10.792 8.019 4.381 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.739 7.935 5.779 1.00 0.00 H new ATOM 0 HD2 PRO A 34 10.342 5.721 4.313 1.00 0.00 H new ATOM 0 HD3 PRO A 34 8.793 5.894 5.114 1.00 0.00 H new ATOM 501 N GLU A 35 10.637 8.196 1.689 1.00 0.00 N ATOM 502 CA GLU A 35 11.566 8.649 0.661 1.00 0.00 C ATOM 503 C GLU A 35 12.201 7.464 -0.060 1.00 0.00 C ATOM 504 O GLU A 35 12.424 7.505 -1.270 1.00 0.00 O ATOM 505 CB GLU A 35 12.656 9.528 1.279 1.00 0.00 C ATOM 506 CG GLU A 35 13.606 8.769 2.189 1.00 0.00 C ATOM 507 CD GLU A 35 14.496 9.690 3.002 1.00 0.00 C ATOM 508 OE1 GLU A 35 15.291 10.436 2.392 1.00 0.00 O ATOM 509 OE2 GLU A 35 14.398 9.664 4.246 1.00 0.00 O ATOM 0 H GLU A 35 11.081 7.759 2.496 1.00 0.00 H new ATOM 0 HA GLU A 35 11.005 9.236 -0.066 1.00 0.00 H new ATOM 0 HB2 GLU A 35 13.229 9.997 0.480 1.00 0.00 H new ATOM 0 HB3 GLU A 35 12.185 10.330 1.847 1.00 0.00 H new ATOM 0 HG2 GLU A 35 13.029 8.138 2.865 1.00 0.00 H new ATOM 0 HG3 GLU A 35 14.228 8.107 1.587 1.00 0.00 H new