USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=10 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= -1.03 USER MOD Set 1.2: A 15 CYS SG : rot -40:sc= -0.72 USER MOD Set 1.3: A 28 HIS : +bothHN:sc= -5.87! C(o=-21!,f=-31!) USER MOD Set 1.4: A 32 ASN : amide:sc= -6.77! C(o=-21!,f=-29!) USER MOD Set 1.5: A 33 HIS : no HD1:sc= -6.65! C(o=-21!,f=-23!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -137:sc= 0.798 (180deg=-0.117) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.163 USER MOD ----------------------------------------------------------------- ATOM 101 N TYR A 10 -2.297 -7.316 -4.261 1.00 0.00 N ATOM 102 CA TYR A 10 -1.331 -6.232 -4.128 1.00 0.00 C ATOM 103 C TYR A 10 -0.236 -6.597 -3.130 1.00 0.00 C ATOM 104 O TYR A 10 -0.473 -6.649 -1.923 1.00 0.00 O ATOM 105 CB TYR A 10 -2.033 -4.947 -3.685 1.00 0.00 C ATOM 106 CG TYR A 10 -3.084 -4.464 -4.658 1.00 0.00 C ATOM 107 CD1 TYR A 10 -4.317 -5.098 -4.750 1.00 0.00 C ATOM 108 CD2 TYR A 10 -2.844 -3.375 -5.487 1.00 0.00 C ATOM 109 CE1 TYR A 10 -5.280 -4.661 -5.639 1.00 0.00 C ATOM 110 CE2 TYR A 10 -3.802 -2.930 -6.377 1.00 0.00 C ATOM 111 CZ TYR A 10 -5.018 -3.577 -6.450 1.00 0.00 C ATOM 112 OH TYR A 10 -5.974 -3.137 -7.337 1.00 0.00 O ATOM 0 HA TYR A 10 -0.870 -6.069 -5.102 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.499 -5.114 -2.714 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.287 -4.164 -3.551 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.526 -5.947 -4.116 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.892 -2.868 -5.435 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.233 -5.166 -5.698 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.600 -2.080 -7.012 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.630 -2.364 -7.831 1.00 0.00 H new ATOM 122 N SER A 11 0.963 -6.849 -3.643 1.00 0.00 N ATOM 123 CA SER A 11 2.095 -7.213 -2.799 1.00 0.00 C ATOM 124 C SER A 11 3.050 -6.034 -2.633 1.00 0.00 C ATOM 125 O SER A 11 3.078 -5.122 -3.459 1.00 0.00 O ATOM 126 CB SER A 11 2.842 -8.407 -3.397 1.00 0.00 C ATOM 127 OG SER A 11 2.065 -9.589 -3.311 1.00 0.00 O ATOM 0 H SER A 11 1.176 -6.808 -4.640 1.00 0.00 H new ATOM 0 HA SER A 11 1.710 -7.489 -1.817 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.085 -8.203 -4.440 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.786 -8.550 -2.872 1.00 0.00 H new ATOM 0 HG SER A 11 2.563 -10.337 -3.701 1.00 0.00 H new ATOM 133 N CYS A 12 3.830 -6.060 -1.557 1.00 0.00 N ATOM 134 CA CYS A 12 4.786 -4.995 -1.280 1.00 0.00 C ATOM 135 C CYS A 12 6.199 -5.417 -1.671 1.00 0.00 C ATOM 136 O CYS A 12 6.891 -6.119 -0.933 1.00 0.00 O ATOM 137 CB CYS A 12 4.746 -4.619 0.203 1.00 0.00 C ATOM 138 SG CYS A 12 5.345 -2.936 0.560 1.00 0.00 S ATOM 0 H CYS A 12 3.818 -6.807 -0.863 1.00 0.00 H new ATOM 0 HA CYS A 12 4.507 -4.126 -1.876 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.721 -4.712 0.563 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.348 -5.334 0.764 1.00 0.00 H new ATOM 0 HG CYS A 12 6.244 -2.600 -0.317 1.00 0.00 H new ATOM 143 N PRO A 13 6.640 -4.979 -2.859 1.00 0.00 N ATOM 144 CA PRO A 13 7.974 -5.298 -3.376 1.00 0.00 C ATOM 145 C PRO A 13 9.080 -4.595 -2.596 1.00 0.00 C ATOM 146 O PRO A 13 10.259 -4.707 -2.933 1.00 0.00 O ATOM 147 CB PRO A 13 7.928 -4.786 -4.818 1.00 0.00 C ATOM 148 CG PRO A 13 6.894 -3.714 -4.807 1.00 0.00 C ATOM 149 CD PRO A 13 5.869 -4.138 -3.791 1.00 0.00 C ATOM 0 HA PRO A 13 8.200 -6.361 -3.294 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.897 -4.398 -5.131 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.664 -5.583 -5.513 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.332 -2.752 -4.541 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.442 -3.597 -5.792 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.426 -3.280 -3.285 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.052 -4.694 -4.252 1.00 0.00 H new ATOM 157 N VAL A 14 8.693 -3.869 -1.552 1.00 0.00 N ATOM 158 CA VAL A 14 9.653 -3.149 -0.723 1.00 0.00 C ATOM 159 C VAL A 14 10.083 -3.988 0.475 1.00 0.00 C ATOM 160 O VAL A 14 11.275 -4.147 0.739 1.00 0.00 O ATOM 161 CB VAL A 14 9.069 -1.815 -0.220 1.00 0.00 C ATOM 162 CG1 VAL A 14 10.119 -1.031 0.553 1.00 0.00 C ATOM 163 CG2 VAL A 14 8.529 -0.997 -1.383 1.00 0.00 C ATOM 0 H VAL A 14 7.721 -3.764 -1.260 1.00 0.00 H new ATOM 0 HA VAL A 14 10.522 -2.944 -1.349 1.00 0.00 H new ATOM 0 HB VAL A 14 8.242 -2.032 0.456 1.00 0.00 H new ATOM 0 HG11 VAL A 14 9.689 -0.092 0.901 1.00 0.00 H new ATOM 0 HG12 VAL A 14 10.453 -1.616 1.410 1.00 0.00 H new ATOM 0 HG13 VAL A 14 10.969 -0.822 -0.097 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.120 -0.058 -1.009 1.00 0.00 H new ATOM 0 HG22 VAL A 14 9.335 -0.787 -2.086 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.744 -1.558 -1.889 1.00 0.00 H new ATOM 173 N CYS A 15 9.105 -4.524 1.197 1.00 0.00 N ATOM 174 CA CYS A 15 9.381 -5.347 2.367 1.00 0.00 C ATOM 175 C CYS A 15 8.748 -6.729 2.222 1.00 0.00 C ATOM 176 O CYS A 15 8.425 -7.381 3.214 1.00 0.00 O ATOM 177 CB CYS A 15 8.856 -4.665 3.632 1.00 0.00 C ATOM 178 SG CYS A 15 7.067 -4.321 3.604 1.00 0.00 S ATOM 0 H CYS A 15 8.113 -4.403 0.992 1.00 0.00 H new ATOM 0 HA CYS A 15 10.461 -5.467 2.448 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.080 -5.296 4.492 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.393 -3.728 3.776 1.00 0.00 H new ATOM 0 HG CYS A 15 6.722 -3.911 2.420 1.00 0.00 H new ATOM 183 N GLU A 16 8.575 -7.167 0.979 1.00 0.00 N ATOM 184 CA GLU A 16 7.981 -8.470 0.704 1.00 0.00 C ATOM 185 C GLU A 16 6.816 -8.746 1.650 1.00 0.00 C ATOM 186 O GLU A 16 6.649 -9.865 2.137 1.00 0.00 O ATOM 187 CB GLU A 16 9.033 -9.573 0.838 1.00 0.00 C ATOM 188 CG GLU A 16 8.595 -10.906 0.256 1.00 0.00 C ATOM 189 CD GLU A 16 8.675 -10.936 -1.258 1.00 0.00 C ATOM 190 OE1 GLU A 16 9.620 -10.341 -1.815 1.00 0.00 O ATOM 191 OE2 GLU A 16 7.790 -11.556 -1.886 1.00 0.00 O ATOM 0 H GLU A 16 8.838 -6.639 0.147 1.00 0.00 H new ATOM 0 HA GLU A 16 7.603 -8.461 -0.318 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.949 -9.252 0.341 1.00 0.00 H new ATOM 0 HB3 GLU A 16 9.273 -9.708 1.893 1.00 0.00 H new ATOM 0 HG2 GLU A 16 9.220 -11.700 0.665 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.571 -11.115 0.566 1.00 0.00 H new ATOM 198 N LYS A 17 6.013 -7.719 1.906 1.00 0.00 N ATOM 199 CA LYS A 17 4.862 -7.849 2.792 1.00 0.00 C ATOM 200 C LYS A 17 3.559 -7.810 2.000 1.00 0.00 C ATOM 201 O LYS A 17 3.495 -7.223 0.920 1.00 0.00 O ATOM 202 CB LYS A 17 4.870 -6.733 3.838 1.00 0.00 C ATOM 203 CG LYS A 17 4.016 -7.037 5.057 1.00 0.00 C ATOM 204 CD LYS A 17 4.411 -6.173 6.244 1.00 0.00 C ATOM 205 CE LYS A 17 3.627 -4.870 6.271 1.00 0.00 C ATOM 206 NZ LYS A 17 2.357 -5.003 7.037 1.00 0.00 N ATOM 0 H LYS A 17 6.138 -6.786 1.512 1.00 0.00 H new ATOM 0 HA LYS A 17 4.930 -8.812 3.297 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.896 -6.554 4.159 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.515 -5.811 3.377 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.966 -6.870 4.818 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.119 -8.089 5.321 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.237 -6.723 7.169 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.478 -5.956 6.198 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.240 -4.087 6.717 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.405 -4.559 5.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.589 -4.527 6.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.124 -6.010 7.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.469 -4.565 7.974 1.00 0.00 H new ATOM 220 N SER A 18 2.521 -8.437 2.545 1.00 0.00 N ATOM 221 CA SER A 18 1.220 -8.476 1.889 1.00 0.00 C ATOM 222 C SER A 18 0.162 -7.778 2.738 1.00 0.00 C ATOM 223 O SER A 18 0.339 -7.594 3.943 1.00 0.00 O ATOM 224 CB SER A 18 0.802 -9.923 1.621 1.00 0.00 C ATOM 225 OG SER A 18 1.433 -10.429 0.457 1.00 0.00 O ATOM 0 H SER A 18 2.556 -8.925 3.440 1.00 0.00 H new ATOM 0 HA SER A 18 1.305 -7.949 0.939 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.061 -10.544 2.478 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.280 -9.976 1.504 1.00 0.00 H new ATOM 0 HG SER A 18 1.151 -11.356 0.309 1.00 0.00 H new ATOM 231 N PHE A 19 -0.938 -7.391 2.102 1.00 0.00 N ATOM 232 CA PHE A 19 -2.026 -6.713 2.797 1.00 0.00 C ATOM 233 C PHE A 19 -3.381 -7.239 2.333 1.00 0.00 C ATOM 234 O PHE A 19 -3.484 -7.882 1.289 1.00 0.00 O ATOM 235 CB PHE A 19 -1.945 -5.203 2.564 1.00 0.00 C ATOM 236 CG PHE A 19 -0.767 -4.555 3.233 1.00 0.00 C ATOM 237 CD1 PHE A 19 0.494 -4.625 2.664 1.00 0.00 C ATOM 238 CD2 PHE A 19 -0.921 -3.875 4.430 1.00 0.00 C ATOM 239 CE1 PHE A 19 1.580 -4.030 3.278 1.00 0.00 C ATOM 240 CE2 PHE A 19 0.161 -3.277 5.049 1.00 0.00 C ATOM 241 CZ PHE A 19 1.413 -3.354 4.471 1.00 0.00 C ATOM 0 H PHE A 19 -1.100 -7.535 1.105 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.924 -6.916 3.863 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.895 -5.011 1.492 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.861 -4.738 2.928 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.630 -5.150 1.730 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.898 -3.811 4.885 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.558 -4.094 2.825 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.027 -2.751 5.983 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.260 -2.886 4.951 1.00 0.00 H new ATOM 251 N SER A 20 -4.417 -6.962 3.118 1.00 0.00 N ATOM 252 CA SER A 20 -5.765 -7.411 2.791 1.00 0.00 C ATOM 253 C SER A 20 -6.470 -6.402 1.890 1.00 0.00 C ATOM 254 O SER A 20 -7.116 -6.774 0.911 1.00 0.00 O ATOM 255 CB SER A 20 -6.578 -7.625 4.069 1.00 0.00 C ATOM 256 OG SER A 20 -6.272 -8.874 4.665 1.00 0.00 O ATOM 0 H SER A 20 -4.349 -6.429 3.985 1.00 0.00 H new ATOM 0 HA SER A 20 -5.686 -8.357 2.256 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.370 -6.821 4.775 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.642 -7.579 3.839 1.00 0.00 H new ATOM 0 HG SER A 20 -6.803 -8.986 5.481 1.00 0.00 H new ATOM 262 N GLU A 21 -6.340 -5.123 2.229 1.00 0.00 N ATOM 263 CA GLU A 21 -6.965 -4.060 1.451 1.00 0.00 C ATOM 264 C GLU A 21 -6.025 -3.561 0.357 1.00 0.00 C ATOM 265 O GLU A 21 -4.847 -3.918 0.326 1.00 0.00 O ATOM 266 CB GLU A 21 -7.365 -2.898 2.363 1.00 0.00 C ATOM 267 CG GLU A 21 -8.755 -3.043 2.959 1.00 0.00 C ATOM 268 CD GLU A 21 -9.398 -1.706 3.273 1.00 0.00 C ATOM 269 OE1 GLU A 21 -8.881 -0.991 4.156 1.00 0.00 O ATOM 270 OE2 GLU A 21 -10.419 -1.375 2.634 1.00 0.00 O ATOM 0 H GLU A 21 -5.808 -4.798 3.036 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.859 -4.468 0.980 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.639 -2.815 3.172 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.317 -1.969 1.795 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.389 -3.592 2.263 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.695 -3.636 3.871 1.00 0.00 H new ATOM 277 N ASP A 22 -6.555 -2.736 -0.539 1.00 0.00 N ATOM 278 CA ASP A 22 -5.764 -2.187 -1.635 1.00 0.00 C ATOM 279 C ASP A 22 -5.265 -0.786 -1.296 1.00 0.00 C ATOM 280 O ASP A 22 -4.305 -0.297 -1.893 1.00 0.00 O ATOM 281 CB ASP A 22 -6.591 -2.151 -2.920 1.00 0.00 C ATOM 282 CG ASP A 22 -8.025 -1.725 -2.674 1.00 0.00 C ATOM 283 OD1 ASP A 22 -8.867 -2.606 -2.395 1.00 0.00 O ATOM 284 OD2 ASP A 22 -8.306 -0.512 -2.760 1.00 0.00 O ATOM 0 H ASP A 22 -7.529 -2.432 -0.528 1.00 0.00 H new ATOM 0 HA ASP A 22 -4.900 -2.834 -1.787 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -6.127 -1.464 -3.628 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -6.582 -3.138 -3.382 1.00 0.00 H new ATOM 289 N ARG A 23 -5.923 -0.144 -0.337 1.00 0.00 N ATOM 290 CA ARG A 23 -5.548 1.202 0.079 1.00 0.00 C ATOM 291 C ARG A 23 -4.515 1.156 1.201 1.00 0.00 C ATOM 292 O ARG A 23 -3.842 2.149 1.481 1.00 0.00 O ATOM 293 CB ARG A 23 -6.783 1.979 0.540 1.00 0.00 C ATOM 294 CG ARG A 23 -7.377 1.462 1.840 1.00 0.00 C ATOM 295 CD ARG A 23 -8.825 1.899 2.003 1.00 0.00 C ATOM 296 NE ARG A 23 -8.960 3.354 2.007 1.00 0.00 N ATOM 297 CZ ARG A 23 -10.017 3.992 2.498 1.00 0.00 C ATOM 298 NH1 ARG A 23 -11.024 3.308 3.022 1.00 0.00 N ATOM 299 NH2 ARG A 23 -10.066 5.317 2.466 1.00 0.00 N ATOM 0 H ARG A 23 -6.719 -0.534 0.167 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.106 1.710 -0.778 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.516 3.028 0.664 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.543 1.934 -0.240 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.320 0.374 1.860 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.788 1.828 2.681 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.423 1.482 1.193 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.223 1.495 2.934 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.202 3.910 1.611 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.989 2.289 3.049 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.834 3.801 3.398 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.292 5.846 2.064 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.878 5.807 2.843 1.00 0.00 H new ATOM 313 N LEU A 24 -4.394 -0.002 1.840 1.00 0.00 N ATOM 314 CA LEU A 24 -3.443 -0.178 2.932 1.00 0.00 C ATOM 315 C LEU A 24 -2.015 -0.265 2.402 1.00 0.00 C ATOM 316 O LEU A 24 -1.101 0.354 2.947 1.00 0.00 O ATOM 317 CB LEU A 24 -3.780 -1.438 3.731 1.00 0.00 C ATOM 318 CG LEU A 24 -4.839 -1.277 4.822 1.00 0.00 C ATOM 319 CD1 LEU A 24 -5.214 -2.631 5.406 1.00 0.00 C ATOM 320 CD2 LEU A 24 -4.340 -0.343 5.915 1.00 0.00 C ATOM 0 H LEU A 24 -4.943 -0.833 1.621 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.516 0.690 3.587 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.118 -2.206 3.035 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.864 -1.807 4.193 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.731 -0.838 4.375 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.969 -2.497 6.181 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.613 -3.269 4.618 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.329 -3.098 5.838 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.106 -0.240 6.683 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.434 -0.754 6.359 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.122 0.635 5.486 1.00 0.00 H new ATOM 332 N ILE A 25 -1.832 -1.036 1.335 1.00 0.00 N ATOM 333 CA ILE A 25 -0.516 -1.201 0.729 1.00 0.00 C ATOM 334 C ILE A 25 0.015 0.126 0.198 1.00 0.00 C ATOM 335 O ILE A 25 1.220 0.380 0.223 1.00 0.00 O ATOM 336 CB ILE A 25 -0.551 -2.225 -0.421 1.00 0.00 C ATOM 337 CG1 ILE A 25 0.851 -2.415 -1.006 1.00 0.00 C ATOM 338 CG2 ILE A 25 -1.524 -1.776 -1.501 1.00 0.00 C ATOM 339 CD1 ILE A 25 1.677 -3.447 -0.271 1.00 0.00 C ATOM 0 H ILE A 25 -2.578 -1.556 0.873 1.00 0.00 H new ATOM 0 HA ILE A 25 0.148 -1.568 1.511 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.893 -3.182 -0.026 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.763 -2.710 -2.052 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.376 -1.460 -0.987 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.537 -2.510 -2.307 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.524 -1.686 -1.076 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -1.209 -0.810 -1.896 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.658 -3.529 -0.740 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.796 -3.144 0.769 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.173 -4.413 -0.312 1.00 0.00 H new ATOM 351 N LYS A 26 -0.892 0.971 -0.280 1.00 0.00 N ATOM 352 CA LYS A 26 -0.516 2.274 -0.815 1.00 0.00 C ATOM 353 C LYS A 26 0.001 3.188 0.292 1.00 0.00 C ATOM 354 O LYS A 26 1.090 3.752 0.186 1.00 0.00 O ATOM 355 CB LYS A 26 -1.713 2.927 -1.511 1.00 0.00 C ATOM 356 CG LYS A 26 -2.153 2.201 -2.771 1.00 0.00 C ATOM 357 CD LYS A 26 -3.465 2.753 -3.303 1.00 0.00 C ATOM 358 CE LYS A 26 -4.064 1.842 -4.363 1.00 0.00 C ATOM 359 NZ LYS A 26 -3.270 1.860 -5.623 1.00 0.00 N ATOM 0 H LYS A 26 -1.893 0.777 -0.308 1.00 0.00 H new ATOM 0 HA LYS A 26 0.283 2.124 -1.542 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.550 2.968 -0.814 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.458 3.956 -1.765 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.381 2.295 -3.535 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.264 1.137 -2.559 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.171 2.870 -2.481 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.299 3.744 -3.725 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.114 0.823 -3.980 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.087 2.154 -4.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.711 1.227 -6.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.243 2.828 -6.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.301 1.538 -5.427 1.00 0.00 H new ATOM 373 N SER A 27 -0.786 3.328 1.354 1.00 0.00 N ATOM 374 CA SER A 27 -0.408 4.174 2.479 1.00 0.00 C ATOM 375 C SER A 27 0.787 3.587 3.224 1.00 0.00 C ATOM 376 O SER A 27 1.688 4.313 3.645 1.00 0.00 O ATOM 377 CB SER A 27 -1.589 4.342 3.438 1.00 0.00 C ATOM 378 OG SER A 27 -1.447 5.514 4.222 1.00 0.00 O ATOM 0 H SER A 27 -1.689 2.866 1.459 1.00 0.00 H new ATOM 0 HA SER A 27 -0.125 5.151 2.087 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.518 4.391 2.870 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.659 3.471 4.090 1.00 0.00 H new ATOM 0 HG SER A 27 -2.215 5.599 4.825 1.00 0.00 H new ATOM 384 N HIS A 28 0.787 2.267 3.382 1.00 0.00 N ATOM 385 CA HIS A 28 1.871 1.580 4.075 1.00 0.00 C ATOM 386 C HIS A 28 3.226 1.987 3.502 1.00 0.00 C ATOM 387 O HIS A 28 4.067 2.543 4.209 1.00 0.00 O ATOM 388 CB HIS A 28 1.693 0.066 3.970 1.00 0.00 C ATOM 389 CG HIS A 28 2.973 -0.699 4.114 1.00 0.00 C ATOM 390 ND1 HIS A 28 3.557 -0.967 5.334 1.00 0.00 N ATOM 391 CD2 HIS A 28 3.781 -1.256 3.181 1.00 0.00 C ATOM 392 CE1 HIS A 28 4.670 -1.654 5.146 1.00 0.00 C ATOM 393 NE2 HIS A 28 4.828 -1.843 3.848 1.00 0.00 N ATOM 0 H HIS A 28 0.049 1.652 3.040 1.00 0.00 H new ATOM 0 HA HIS A 28 1.839 1.869 5.125 1.00 0.00 H new ATOM 0 HB2 HIS A 28 0.994 -0.264 4.739 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.243 -0.173 3.006 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.187 -0.680 6.240 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.630 -1.241 2.112 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.337 -2.002 5.921 1.00 0.00 H new ATOM 0 HE2 HIS A 28 5.602 -2.344 3.412 1.00 0.00 H new ATOM 401 N ILE A 29 3.429 1.704 2.220 1.00 0.00 N ATOM 402 CA ILE A 29 4.681 2.040 1.554 1.00 0.00 C ATOM 403 C ILE A 29 5.011 3.520 1.717 1.00 0.00 C ATOM 404 O ILE A 29 6.159 3.889 1.965 1.00 0.00 O ATOM 405 CB ILE A 29 4.628 1.701 0.052 1.00 0.00 C ATOM 406 CG1 ILE A 29 4.321 0.215 -0.146 1.00 0.00 C ATOM 407 CG2 ILE A 29 5.942 2.070 -0.621 1.00 0.00 C ATOM 408 CD1 ILE A 29 3.939 -0.139 -1.566 1.00 0.00 C ATOM 0 H ILE A 29 2.743 1.243 1.622 1.00 0.00 H new ATOM 0 HA ILE A 29 5.460 1.442 2.027 1.00 0.00 H new ATOM 0 HB ILE A 29 3.830 2.283 -0.409 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.194 -0.370 0.143 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.509 -0.072 0.522 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.889 1.825 -1.682 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.123 3.139 -0.504 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.756 1.512 -0.160 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.735 -1.208 -1.632 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.048 0.419 -1.853 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.759 0.117 -2.238 1.00 0.00 H new ATOM 420 N LYS A 30 3.995 4.366 1.579 1.00 0.00 N ATOM 421 CA LYS A 30 4.174 5.806 1.714 1.00 0.00 C ATOM 422 C LYS A 30 4.800 6.153 3.061 1.00 0.00 C ATOM 423 O LYS A 30 5.860 6.776 3.124 1.00 0.00 O ATOM 424 CB LYS A 30 2.831 6.524 1.564 1.00 0.00 C ATOM 425 CG LYS A 30 2.917 8.026 1.776 1.00 0.00 C ATOM 426 CD LYS A 30 1.590 8.707 1.485 1.00 0.00 C ATOM 427 CE LYS A 30 1.724 10.222 1.513 1.00 0.00 C ATOM 428 NZ LYS A 30 1.966 10.732 2.891 1.00 0.00 N ATOM 0 H LYS A 30 3.038 4.078 1.374 1.00 0.00 H new ATOM 0 HA LYS A 30 4.847 6.139 0.924 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.433 6.328 0.568 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.123 6.105 2.278 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.215 8.233 2.804 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.690 8.442 1.130 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.224 8.391 0.508 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.849 8.392 2.220 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.545 10.526 0.864 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.817 10.674 1.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.052 11.768 2.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.171 10.464 3.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.845 10.320 3.264 1.00 0.00 H new ATOM 442 N THR A 31 4.137 5.744 4.139 1.00 0.00 N ATOM 443 CA THR A 31 4.629 6.010 5.485 1.00 0.00 C ATOM 444 C THR A 31 5.790 5.088 5.839 1.00 0.00 C ATOM 445 O THR A 31 6.904 5.546 6.090 1.00 0.00 O ATOM 446 CB THR A 31 3.514 5.840 6.534 1.00 0.00 C ATOM 447 OG1 THR A 31 2.554 4.880 6.077 1.00 0.00 O ATOM 448 CG2 THR A 31 2.821 7.166 6.808 1.00 0.00 C ATOM 0 H THR A 31 3.258 5.227 4.106 1.00 0.00 H new ATOM 0 HA THR A 31 4.974 7.044 5.497 1.00 0.00 H new ATOM 0 HB THR A 31 3.968 5.488 7.460 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.849 4.777 6.750 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.038 7.020 7.552 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.548 7.886 7.183 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.380 7.543 5.886 1.00 0.00 H new ATOM 456 N ASN A 32 5.522 3.787 5.857 1.00 0.00 N ATOM 457 CA ASN A 32 6.545 2.800 6.181 1.00 0.00 C ATOM 458 C ASN A 32 7.794 3.013 5.331 1.00 0.00 C ATOM 459 O ASN A 32 8.909 3.071 5.850 1.00 0.00 O ATOM 460 CB ASN A 32 6.005 1.385 5.967 1.00 0.00 C ATOM 461 CG ASN A 32 4.739 1.123 6.761 1.00 0.00 C ATOM 462 OD1 ASN A 32 3.631 1.362 6.280 1.00 0.00 O ATOM 463 ND2 ASN A 32 4.899 0.630 7.983 1.00 0.00 N ATOM 0 H ASN A 32 4.605 3.391 5.651 1.00 0.00 H new ATOM 0 HA ASN A 32 6.814 2.924 7.230 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.804 1.232 4.907 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.767 0.661 6.254 1.00 0.00 H new ATOM 0 HD21 ASN A 32 4.084 0.434 8.564 1.00 0.00 H new ATOM 0 HD22 ASN A 32 5.837 0.447 8.341 1.00 0.00 H new ATOM 470 N HIS A 33 7.599 3.129 4.021 1.00 0.00 N ATOM 471 CA HIS A 33 8.710 3.338 3.098 1.00 0.00 C ATOM 472 C HIS A 33 8.681 4.751 2.524 1.00 0.00 C ATOM 473 O HIS A 33 8.221 4.984 1.406 1.00 0.00 O ATOM 474 CB HIS A 33 8.657 2.313 1.965 1.00 0.00 C ATOM 475 CG HIS A 33 8.415 0.912 2.435 1.00 0.00 C ATOM 476 ND1 HIS A 33 9.119 0.332 3.469 1.00 0.00 N ATOM 477 CD2 HIS A 33 7.538 -0.027 2.007 1.00 0.00 C ATOM 478 CE1 HIS A 33 8.687 -0.902 3.656 1.00 0.00 C ATOM 479 NE2 HIS A 33 7.728 -1.145 2.781 1.00 0.00 N ATOM 0 H HIS A 33 6.683 3.082 3.575 1.00 0.00 H new ATOM 0 HA HIS A 33 9.640 3.209 3.652 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.868 2.595 1.268 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.596 2.345 1.413 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.822 0.083 1.206 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.055 -1.595 4.398 1.00 0.00 H new ATOM 0 HE2 HIS A 33 7.212 -2.021 2.694 1.00 0.00 H new ATOM 487 N PRO A 34 9.184 5.718 3.306 1.00 0.00 N ATOM 488 CA PRO A 34 9.228 7.125 2.896 1.00 0.00 C ATOM 489 C PRO A 34 10.233 7.371 1.776 1.00 0.00 C ATOM 490 O PRO A 34 9.923 8.035 0.787 1.00 0.00 O ATOM 491 CB PRO A 34 9.658 7.853 4.171 1.00 0.00 C ATOM 492 CG PRO A 34 10.405 6.831 4.957 1.00 0.00 C ATOM 493 CD PRO A 34 9.750 5.513 4.650 1.00 0.00 C ATOM 0 HA PRO A 34 8.271 7.464 2.498 1.00 0.00 H new ATOM 0 HB2 PRO A 34 10.286 8.714 3.943 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.796 8.226 4.724 1.00 0.00 H new ATOM 0 HG2 PRO A 34 11.459 6.818 4.678 1.00 0.00 H new ATOM 0 HG3 PRO A 34 10.360 7.050 6.024 1.00 0.00 H new ATOM 0 HD2 PRO A 34 10.469 4.694 4.662 1.00 0.00 H new ATOM 0 HD3 PRO A 34 8.977 5.269 5.379 1.00 0.00 H new ATOM 501 N GLU A 35 11.437 6.833 1.939 1.00 0.00 N ATOM 502 CA GLU A 35 12.488 6.996 0.941 1.00 0.00 C ATOM 503 C GLU A 35 13.126 5.653 0.598 1.00 0.00 C ATOM 504 O GLU A 35 14.329 5.570 0.349 1.00 0.00 O ATOM 505 CB GLU A 35 13.557 7.966 1.447 1.00 0.00 C ATOM 506 CG GLU A 35 14.318 7.456 2.658 1.00 0.00 C ATOM 507 CD GLU A 35 15.599 8.227 2.910 1.00 0.00 C ATOM 508 OE1 GLU A 35 15.644 9.429 2.576 1.00 0.00 O ATOM 509 OE2 GLU A 35 16.557 7.628 3.442 1.00 0.00 O ATOM 0 H GLU A 35 11.709 6.281 2.752 1.00 0.00 H new ATOM 0 HA GLU A 35 12.035 7.405 0.038 1.00 0.00 H new ATOM 0 HB2 GLU A 35 14.264 8.166 0.642 1.00 0.00 H new ATOM 0 HB3 GLU A 35 13.084 8.915 1.699 1.00 0.00 H new ATOM 0 HG2 GLU A 35 13.679 7.523 3.538 1.00 0.00 H new ATOM 0 HG3 GLU A 35 14.555 6.402 2.516 1.00 0.00 H new