USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 205 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 Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0.738 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 160:sc= 0.0193 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HE2:sc= -0.167 K(o=-0.17,f=-0.86) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.552 K(o=0.55,f=-5.2!) USER MOD ----------------------------------------------------------------- ATOM 70 N PRO A 5 4.415 -0.626 -2.775 1.00 0.00 N ATOM 71 CA PRO A 5 4.292 0.733 -3.275 1.00 0.00 C ATOM 72 C PRO A 5 5.064 1.708 -2.382 1.00 0.00 C ATOM 73 O PRO A 5 5.473 1.373 -1.267 1.00 0.00 O ATOM 74 CB PRO A 5 2.789 1.029 -3.317 1.00 0.00 C ATOM 75 CG PRO A 5 2.156 0.061 -2.316 1.00 0.00 C ATOM 76 CD PRO A 5 3.185 -1.052 -2.118 1.00 0.00 C ATOM 0 HA PRO A 5 4.725 0.849 -4.269 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.585 2.065 -3.045 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.387 0.877 -4.319 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.933 0.561 -1.374 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.215 -0.337 -2.696 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.358 -1.231 -1.057 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.826 -1.988 -2.545 1.00 0.00 H new ATOM 84 N GLU A 6 5.233 2.933 -2.875 1.00 0.00 N ATOM 85 CA GLU A 6 5.908 4.011 -2.162 1.00 0.00 C ATOM 86 C GLU A 6 5.013 5.253 -2.089 1.00 0.00 C ATOM 87 O GLU A 6 4.013 5.376 -2.809 1.00 0.00 O ATOM 88 CB GLU A 6 7.270 4.302 -2.826 1.00 0.00 C ATOM 89 CG GLU A 6 8.362 4.579 -1.780 1.00 0.00 C ATOM 90 CD GLU A 6 9.767 4.655 -2.397 1.00 0.00 C ATOM 91 OE1 GLU A 6 9.888 5.207 -3.512 1.00 0.00 O ATOM 92 OE2 GLU A 6 10.712 4.165 -1.737 1.00 0.00 O ATOM 0 H GLU A 6 4.898 3.208 -3.798 1.00 0.00 H new ATOM 0 HA GLU A 6 6.102 3.705 -1.134 1.00 0.00 H new ATOM 0 HB2 GLU A 6 7.563 3.453 -3.443 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.175 5.161 -3.490 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.142 5.517 -1.270 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.343 3.794 -1.024 1.00 0.00 H new ATOM 99 N TYR A 7 5.379 6.161 -1.183 1.00 0.00 N ATOM 100 CA TYR A 7 4.654 7.399 -0.924 1.00 0.00 C ATOM 101 C TYR A 7 4.916 8.435 -2.034 1.00 0.00 C ATOM 102 O TYR A 7 6.022 8.463 -2.576 1.00 0.00 O ATOM 103 CB TYR A 7 5.092 7.935 0.452 1.00 0.00 C ATOM 104 CG TYR A 7 3.966 8.524 1.277 1.00 0.00 C ATOM 105 CD1 TYR A 7 2.887 7.704 1.662 1.00 0.00 C ATOM 106 CD2 TYR A 7 3.989 9.881 1.656 1.00 0.00 C ATOM 107 CE1 TYR A 7 1.835 8.230 2.436 1.00 0.00 C ATOM 108 CE2 TYR A 7 2.940 10.412 2.430 1.00 0.00 C ATOM 109 CZ TYR A 7 1.868 9.586 2.832 1.00 0.00 C ATOM 110 OH TYR A 7 0.887 10.099 3.623 1.00 0.00 O ATOM 0 H TYR A 7 6.207 6.051 -0.597 1.00 0.00 H new ATOM 0 HA TYR A 7 3.581 7.206 -0.919 1.00 0.00 H new ATOM 0 HB2 TYR A 7 5.554 7.124 1.015 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.857 8.697 0.306 1.00 0.00 H new ATOM 0 HD1 TYR A 7 2.867 6.667 1.362 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.811 10.513 1.353 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.007 7.600 2.726 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.955 11.453 2.717 1.00 0.00 H new ATOM 0 HH TYR A 7 1.070 11.046 3.798 1.00 0.00 H new ATOM 120 N PRO A 8 3.954 9.326 -2.344 1.00 0.00 N ATOM 121 CA PRO A 8 4.143 10.370 -3.348 1.00 0.00 C ATOM 122 C PRO A 8 5.122 11.450 -2.866 1.00 0.00 C ATOM 123 O PRO A 8 6.087 11.754 -3.561 1.00 0.00 O ATOM 124 CB PRO A 8 2.746 10.926 -3.645 1.00 0.00 C ATOM 125 CG PRO A 8 1.895 10.542 -2.435 1.00 0.00 C ATOM 126 CD PRO A 8 2.630 9.401 -1.745 1.00 0.00 C ATOM 0 HA PRO A 8 4.597 9.974 -4.257 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.773 12.007 -3.780 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.340 10.501 -4.563 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.771 11.390 -1.761 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.897 10.232 -2.744 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.701 9.581 -0.672 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.093 8.461 -1.876 1.00 0.00 H new ATOM 134 N GLY A 9 4.881 12.017 -1.677 1.00 0.00 N ATOM 135 CA GLY A 9 5.679 13.085 -1.072 1.00 0.00 C ATOM 136 C GLY A 9 4.804 14.176 -0.446 1.00 0.00 C ATOM 137 O GLY A 9 3.579 14.143 -0.552 1.00 0.00 O ATOM 0 H GLY A 9 4.096 11.733 -1.091 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.331 12.661 -0.308 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.324 13.529 -1.831 1.00 0.00 H new ATOM 141 N GLU A 10 5.436 15.161 0.199 1.00 0.00 N ATOM 142 CA GLU A 10 4.767 16.304 0.845 1.00 0.00 C ATOM 143 C GLU A 10 4.447 17.466 -0.130 1.00 0.00 C ATOM 144 O GLU A 10 4.562 18.634 0.231 1.00 0.00 O ATOM 145 CB GLU A 10 5.584 16.762 2.073 1.00 0.00 C ATOM 146 CG GLU A 10 7.011 17.247 1.721 1.00 0.00 C ATOM 147 CD GLU A 10 7.540 18.465 2.506 1.00 0.00 C ATOM 148 OE1 GLU A 10 6.745 19.168 3.171 1.00 0.00 O ATOM 149 OE2 GLU A 10 8.779 18.663 2.427 1.00 0.00 O ATOM 0 H GLU A 10 6.451 15.190 0.291 1.00 0.00 H new ATOM 0 HA GLU A 10 3.790 15.964 1.188 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.049 17.568 2.575 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.654 15.936 2.781 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.701 16.417 1.875 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.036 17.489 0.659 1.00 0.00 H new ATOM 156 N ASP A 11 4.057 17.164 -1.375 1.00 0.00 N ATOM 157 CA ASP A 11 3.762 18.172 -2.414 1.00 0.00 C ATOM 158 C ASP A 11 2.698 17.613 -3.381 1.00 0.00 C ATOM 159 O ASP A 11 2.990 17.211 -4.507 1.00 0.00 O ATOM 160 CB ASP A 11 5.075 18.625 -3.110 1.00 0.00 C ATOM 161 CG ASP A 11 5.042 20.059 -3.705 1.00 0.00 C ATOM 162 OD1 ASP A 11 4.113 20.355 -4.492 1.00 0.00 O ATOM 163 OD2 ASP A 11 5.959 20.869 -3.389 1.00 0.00 O ATOM 0 H ASP A 11 3.935 16.204 -1.698 1.00 0.00 H new ATOM 0 HA ASP A 11 3.337 19.072 -1.970 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.890 18.566 -2.388 1.00 0.00 H new ATOM 0 HB3 ASP A 11 5.306 17.921 -3.910 1.00 0.00 H new ATOM 168 N ALA A 12 1.451 17.503 -2.905 1.00 0.00 N ATOM 169 CA ALA A 12 0.326 16.990 -3.686 1.00 0.00 C ATOM 170 C ALA A 12 -1.008 17.568 -3.198 1.00 0.00 C ATOM 171 O ALA A 12 -1.097 18.122 -2.102 1.00 0.00 O ATOM 172 CB ALA A 12 0.315 15.465 -3.580 1.00 0.00 C ATOM 0 H ALA A 12 1.196 17.772 -1.955 1.00 0.00 H new ATOM 0 HA ALA A 12 0.448 17.294 -4.726 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.519 15.066 -4.158 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.251 15.066 -3.971 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.205 15.174 -2.535 1.00 0.00 H new ATOM 178 N SER A 13 -2.056 17.422 -4.017 1.00 0.00 N ATOM 179 CA SER A 13 -3.392 17.917 -3.686 1.00 0.00 C ATOM 180 C SER A 13 -4.026 17.128 -2.525 1.00 0.00 C ATOM 181 O SER A 13 -3.684 15.961 -2.307 1.00 0.00 O ATOM 182 CB SER A 13 -4.280 17.895 -4.942 1.00 0.00 C ATOM 183 OG SER A 13 -4.925 16.649 -5.135 1.00 0.00 O ATOM 0 H SER A 13 -2.000 16.959 -4.924 1.00 0.00 H new ATOM 0 HA SER A 13 -3.302 18.947 -3.342 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.032 18.680 -4.864 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.671 18.123 -5.817 1.00 0.00 H new ATOM 0 HG SER A 13 -5.477 16.688 -5.944 1.00 0.00 H new ATOM 189 N PRO A 14 -5.024 17.706 -1.823 1.00 0.00 N ATOM 190 CA PRO A 14 -5.765 16.996 -0.785 1.00 0.00 C ATOM 191 C PRO A 14 -6.680 15.902 -1.356 1.00 0.00 C ATOM 192 O PRO A 14 -7.302 15.184 -0.580 1.00 0.00 O ATOM 193 CB PRO A 14 -6.549 18.071 -0.026 1.00 0.00 C ATOM 194 CG PRO A 14 -6.698 19.229 -1.014 1.00 0.00 C ATOM 195 CD PRO A 14 -5.604 19.020 -2.061 1.00 0.00 C ATOM 0 HA PRO A 14 -5.088 16.458 -0.122 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.522 17.698 0.293 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.018 18.385 0.872 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.686 19.227 -1.474 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.582 20.190 -0.512 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.018 19.081 -3.067 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.843 19.796 -1.982 1.00 0.00 H new ATOM 203 N GLU A 15 -6.753 15.750 -2.686 1.00 0.00 N ATOM 204 CA GLU A 15 -7.551 14.732 -3.363 1.00 0.00 C ATOM 205 C GLU A 15 -6.689 13.567 -3.842 1.00 0.00 C ATOM 206 O GLU A 15 -7.060 12.419 -3.597 1.00 0.00 O ATOM 207 CB GLU A 15 -8.309 15.362 -4.542 1.00 0.00 C ATOM 208 CG GLU A 15 -9.637 14.636 -4.787 1.00 0.00 C ATOM 209 CD GLU A 15 -10.488 15.373 -5.831 1.00 0.00 C ATOM 210 OE1 GLU A 15 -11.224 16.292 -5.410 1.00 0.00 O ATOM 211 OE2 GLU A 15 -10.403 15.012 -7.031 1.00 0.00 O ATOM 0 H GLU A 15 -6.243 16.351 -3.333 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.269 14.333 -2.646 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -8.498 16.416 -4.337 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.694 15.317 -5.441 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.441 13.619 -5.126 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -10.191 14.559 -3.851 1.00 0.00 H new ATOM 218 N GLU A 16 -5.540 13.854 -4.484 1.00 0.00 N ATOM 219 CA GLU A 16 -4.611 12.834 -4.978 1.00 0.00 C ATOM 220 C GLU A 16 -4.270 11.889 -3.836 1.00 0.00 C ATOM 221 O GLU A 16 -4.549 10.706 -3.945 1.00 0.00 O ATOM 222 CB GLU A 16 -3.343 13.455 -5.597 1.00 0.00 C ATOM 223 CG GLU A 16 -2.747 12.606 -6.736 1.00 0.00 C ATOM 224 CD GLU A 16 -2.353 11.182 -6.317 1.00 0.00 C ATOM 225 OE1 GLU A 16 -1.414 11.065 -5.500 1.00 0.00 O ATOM 226 OE2 GLU A 16 -2.994 10.232 -6.826 1.00 0.00 O ATOM 0 H GLU A 16 -5.234 14.808 -4.673 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.093 12.276 -5.780 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.581 14.448 -5.979 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.592 13.585 -4.818 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.472 12.547 -7.548 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.867 13.114 -7.131 1.00 0.00 H new ATOM 233 N LEU A 17 -3.787 12.407 -2.702 1.00 0.00 N ATOM 234 CA LEU A 17 -3.420 11.566 -1.565 1.00 0.00 C ATOM 235 C LEU A 17 -4.621 10.807 -1.002 1.00 0.00 C ATOM 236 O LEU A 17 -4.507 9.615 -0.741 1.00 0.00 O ATOM 237 CB LEU A 17 -2.723 12.385 -0.466 1.00 0.00 C ATOM 238 CG LEU A 17 -1.644 13.365 -0.967 1.00 0.00 C ATOM 239 CD1 LEU A 17 -0.896 13.987 0.222 1.00 0.00 C ATOM 240 CD2 LEU A 17 -0.702 12.702 -1.982 1.00 0.00 C ATOM 0 H LEU A 17 -3.642 13.405 -2.550 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.712 10.824 -1.935 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.479 12.949 0.080 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.265 11.696 0.244 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.135 14.177 -1.504 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.137 14.677 -0.146 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.602 14.527 0.853 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.418 13.199 0.804 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.044 13.425 -2.312 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.203 11.853 -1.515 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.277 12.357 -2.841 1.00 0.00 H new ATOM 252 N SER A 18 -5.775 11.471 -0.854 1.00 0.00 N ATOM 253 CA SER A 18 -7.025 10.853 -0.391 1.00 0.00 C ATOM 254 C SER A 18 -7.449 9.656 -1.252 1.00 0.00 C ATOM 255 O SER A 18 -7.948 8.663 -0.724 1.00 0.00 O ATOM 256 CB SER A 18 -8.152 11.894 -0.381 1.00 0.00 C ATOM 257 OG SER A 18 -9.026 11.657 0.704 1.00 0.00 O ATOM 0 H SER A 18 -5.868 12.467 -1.055 1.00 0.00 H new ATOM 0 HA SER A 18 -6.839 10.483 0.617 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.730 12.896 -0.305 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.705 11.851 -1.319 1.00 0.00 H new ATOM 0 HG SER A 18 -9.740 12.328 0.701 1.00 0.00 H new ATOM 263 N ARG A 19 -7.229 9.750 -2.571 1.00 0.00 N ATOM 264 CA ARG A 19 -7.433 8.690 -3.565 1.00 0.00 C ATOM 265 C ARG A 19 -6.317 7.645 -3.529 1.00 0.00 C ATOM 266 O ARG A 19 -6.602 6.453 -3.443 1.00 0.00 O ATOM 267 CB ARG A 19 -7.515 9.338 -4.959 1.00 0.00 C ATOM 268 CG ARG A 19 -8.878 9.999 -5.200 1.00 0.00 C ATOM 269 CD ARG A 19 -9.888 8.983 -5.754 1.00 0.00 C ATOM 270 NE ARG A 19 -11.174 9.023 -5.038 1.00 0.00 N ATOM 271 CZ ARG A 19 -12.351 8.616 -5.500 1.00 0.00 C ATOM 272 NH1 ARG A 19 -12.491 8.145 -6.718 1.00 0.00 N ATOM 273 NH2 ARG A 19 -13.413 8.665 -4.733 1.00 0.00 N ATOM 0 H ARG A 19 -6.886 10.613 -2.994 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.361 8.167 -3.332 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.726 10.084 -5.060 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.338 8.581 -5.723 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.253 10.419 -4.267 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.767 10.827 -5.901 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.058 9.183 -6.812 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.467 7.980 -5.683 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.160 9.402 -4.091 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.683 8.084 -7.337 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.408 7.840 -7.045 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.337 9.016 -3.778 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.315 8.352 -5.091 1.00 0.00 H new ATOM 287 N TYR A 20 -5.056 8.077 -3.576 1.00 0.00 N ATOM 288 CA TYR A 20 -3.849 7.253 -3.536 1.00 0.00 C ATOM 289 C TYR A 20 -3.843 6.335 -2.316 1.00 0.00 C ATOM 290 O TYR A 20 -3.547 5.146 -2.443 1.00 0.00 O ATOM 291 CB TYR A 20 -2.610 8.159 -3.519 1.00 0.00 C ATOM 292 CG TYR A 20 -1.361 7.487 -4.040 1.00 0.00 C ATOM 293 CD1 TYR A 20 -1.075 7.538 -5.416 1.00 0.00 C ATOM 294 CD2 TYR A 20 -0.483 6.834 -3.157 1.00 0.00 C ATOM 295 CE1 TYR A 20 0.089 6.926 -5.918 1.00 0.00 C ATOM 296 CE2 TYR A 20 0.691 6.231 -3.652 1.00 0.00 C ATOM 297 CZ TYR A 20 0.978 6.274 -5.034 1.00 0.00 C ATOM 298 OH TYR A 20 2.125 5.700 -5.494 1.00 0.00 O ATOM 0 H TYR A 20 -4.838 9.071 -3.647 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.833 6.624 -4.426 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.811 9.047 -4.118 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.432 8.497 -2.498 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.749 8.047 -6.088 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.708 6.795 -2.101 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.302 6.955 -6.976 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.371 5.736 -2.974 1.00 0.00 H new ATOM 0 HH TYR A 20 2.755 5.587 -4.752 1.00 0.00 H new ATOM 308 N TYR A 21 -4.266 6.874 -1.162 1.00 0.00 N ATOM 309 CA TYR A 21 -4.546 6.144 0.067 1.00 0.00 C ATOM 310 C TYR A 21 -5.329 4.868 -0.202 1.00 0.00 C ATOM 311 O TYR A 21 -4.994 3.864 0.399 1.00 0.00 O ATOM 312 CB TYR A 21 -5.323 7.012 1.078 1.00 0.00 C ATOM 313 CG TYR A 21 -4.521 7.448 2.288 1.00 0.00 C ATOM 314 CD1 TYR A 21 -4.094 6.486 3.226 1.00 0.00 C ATOM 315 CD2 TYR A 21 -4.232 8.811 2.499 1.00 0.00 C ATOM 316 CE1 TYR A 21 -3.357 6.880 4.360 1.00 0.00 C ATOM 317 CE2 TYR A 21 -3.497 9.210 3.631 1.00 0.00 C ATOM 318 CZ TYR A 21 -3.047 8.245 4.557 1.00 0.00 C ATOM 319 OH TYR A 21 -2.292 8.638 5.619 1.00 0.00 O ATOM 0 H TYR A 21 -4.427 7.876 -1.064 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.579 5.881 0.495 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.692 7.900 0.565 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -6.195 6.455 1.419 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.333 5.444 3.075 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.575 9.551 1.791 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.030 6.141 5.077 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.277 10.255 3.791 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.177 9.611 5.597 1.00 0.00 H new ATOM 329 N ALA A 22 -6.324 4.868 -1.097 1.00 0.00 N ATOM 330 CA ALA A 22 -7.096 3.675 -1.430 1.00 0.00 C ATOM 331 C ALA A 22 -6.220 2.589 -2.070 1.00 0.00 C ATOM 332 O ALA A 22 -6.231 1.459 -1.593 1.00 0.00 O ATOM 333 CB ALA A 22 -8.274 4.059 -2.335 1.00 0.00 C ATOM 0 H ALA A 22 -6.614 5.701 -1.610 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.489 3.248 -0.507 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.849 3.167 -2.582 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.915 4.771 -1.815 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.896 4.513 -3.251 1.00 0.00 H new ATOM 339 N SER A 23 -5.443 2.926 -3.110 1.00 0.00 N ATOM 340 CA SER A 23 -4.497 2.007 -3.763 1.00 0.00 C ATOM 341 C SER A 23 -3.430 1.501 -2.777 1.00 0.00 C ATOM 342 O SER A 23 -3.110 0.311 -2.748 1.00 0.00 O ATOM 343 CB SER A 23 -3.849 2.708 -4.966 1.00 0.00 C ATOM 344 OG SER A 23 -3.105 1.798 -5.750 1.00 0.00 O ATOM 0 H SER A 23 -5.454 3.857 -3.527 1.00 0.00 H new ATOM 0 HA SER A 23 -5.046 1.133 -4.113 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.622 3.172 -5.579 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.197 3.508 -4.616 1.00 0.00 H new ATOM 0 HG SER A 23 -2.705 2.271 -6.509 1.00 0.00 H new ATOM 350 N LEU A 24 -2.938 2.393 -1.907 1.00 0.00 N ATOM 351 CA LEU A 24 -1.980 2.076 -0.850 1.00 0.00 C ATOM 352 C LEU A 24 -2.594 1.141 0.205 1.00 0.00 C ATOM 353 O LEU A 24 -2.035 0.091 0.513 1.00 0.00 O ATOM 354 CB LEU A 24 -1.447 3.398 -0.247 1.00 0.00 C ATOM 355 CG LEU A 24 0.086 3.402 -0.095 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.601 4.841 -0.036 1.00 0.00 C ATOM 357 CD2 LEU A 24 0.561 2.647 1.151 1.00 0.00 C ATOM 0 H LEU A 24 -3.204 3.378 -1.923 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.137 1.526 -1.268 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.748 4.231 -0.883 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.906 3.560 0.728 1.00 0.00 H new ATOM 0 HG LEU A 24 0.489 2.886 -0.967 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.686 4.835 0.072 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.330 5.362 -0.954 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.155 5.353 0.817 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.649 2.683 1.206 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.137 3.111 2.041 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.235 1.608 1.093 1.00 0.00 H new ATOM 369 N ARG A 25 -3.768 1.481 0.744 1.00 0.00 N ATOM 370 CA ARG A 25 -4.495 0.658 1.712 1.00 0.00 C ATOM 371 C ARG A 25 -4.880 -0.683 1.105 1.00 0.00 C ATOM 372 O ARG A 25 -4.745 -1.696 1.778 1.00 0.00 O ATOM 373 CB ARG A 25 -5.746 1.389 2.221 1.00 0.00 C ATOM 374 CG ARG A 25 -5.998 1.130 3.708 1.00 0.00 C ATOM 375 CD ARG A 25 -7.286 1.836 4.167 1.00 0.00 C ATOM 376 NE ARG A 25 -8.476 1.361 3.430 1.00 0.00 N ATOM 377 CZ ARG A 25 -9.013 0.149 3.500 1.00 0.00 C ATOM 378 NH1 ARG A 25 -8.584 -0.740 4.362 1.00 0.00 N ATOM 379 NH2 ARG A 25 -9.985 -0.189 2.690 1.00 0.00 N ATOM 0 H ARG A 25 -4.248 2.352 0.515 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.832 0.476 2.558 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.633 2.460 2.054 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.613 1.067 1.645 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.080 0.058 3.888 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.151 1.488 4.294 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.430 1.667 5.234 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.179 2.912 4.026 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.929 2.030 2.807 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.821 -0.507 4.998 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.013 -1.665 4.397 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.332 0.480 2.002 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.395 -1.121 2.747 1.00 0.00 H new ATOM 393 N HIS A 26 -5.322 -0.708 -0.159 1.00 0.00 N ATOM 394 CA HIS A 26 -5.666 -1.931 -0.871 1.00 0.00 C ATOM 395 C HIS A 26 -4.525 -2.943 -0.805 1.00 0.00 C ATOM 396 O HIS A 26 -4.801 -4.082 -0.439 1.00 0.00 O ATOM 397 CB HIS A 26 -6.061 -1.651 -2.328 1.00 0.00 C ATOM 398 CG HIS A 26 -6.447 -2.898 -3.089 1.00 0.00 C ATOM 399 ND1 HIS A 26 -6.794 -4.116 -2.542 1.00 0.00 N ATOM 400 CD2 HIS A 26 -6.491 -3.032 -4.451 1.00 0.00 C ATOM 401 CE1 HIS A 26 -7.070 -4.955 -3.553 1.00 0.00 C ATOM 402 NE2 HIS A 26 -6.895 -4.341 -4.731 1.00 0.00 N ATOM 0 H HIS A 26 -5.450 0.136 -0.717 1.00 0.00 H new ATOM 0 HA HIS A 26 -6.535 -2.361 -0.372 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.896 -0.950 -2.343 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.228 -1.166 -2.837 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -6.834 -4.339 -1.547 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.257 -2.267 -5.176 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -7.388 -5.980 -3.434 1.00 0.00 H new ATOM 410 N TYR A 27 -3.279 -2.523 -1.080 1.00 0.00 N ATOM 411 CA TYR A 27 -2.075 -3.336 -0.876 1.00 0.00 C ATOM 412 C TYR A 27 -2.087 -4.017 0.505 1.00 0.00 C ATOM 413 O TYR A 27 -2.017 -5.242 0.584 1.00 0.00 O ATOM 414 CB TYR A 27 -0.796 -2.494 -1.126 1.00 0.00 C ATOM 415 CG TYR A 27 0.296 -2.618 -0.067 1.00 0.00 C ATOM 416 CD1 TYR A 27 0.884 -3.873 0.179 1.00 0.00 C ATOM 417 CD2 TYR A 27 0.665 -1.515 0.730 1.00 0.00 C ATOM 418 CE1 TYR A 27 1.794 -4.036 1.237 1.00 0.00 C ATOM 419 CE2 TYR A 27 1.576 -1.671 1.794 1.00 0.00 C ATOM 420 CZ TYR A 27 2.133 -2.941 2.056 1.00 0.00 C ATOM 421 OH TYR A 27 3.001 -3.133 3.089 1.00 0.00 O ATOM 0 H TYR A 27 -3.080 -1.596 -1.455 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.070 -4.142 -1.610 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.376 -2.782 -2.090 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.083 -1.445 -1.204 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.634 -4.715 -0.449 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.246 -0.541 0.523 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.235 -5.004 1.423 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.846 -0.823 2.406 1.00 0.00 H new ATOM 0 HH TYR A 27 3.139 -2.286 3.562 1.00 0.00 H new ATOM 431 N LEU A 28 -2.200 -3.243 1.592 1.00 0.00 N ATOM 432 CA LEU A 28 -2.223 -3.784 2.955 1.00 0.00 C ATOM 433 C LEU A 28 -3.411 -4.744 3.146 1.00 0.00 C ATOM 434 O LEU A 28 -3.263 -5.834 3.693 1.00 0.00 O ATOM 435 CB LEU A 28 -2.160 -2.624 3.979 1.00 0.00 C ATOM 436 CG LEU A 28 -3.442 -2.287 4.780 1.00 0.00 C ATOM 437 CD1 LEU A 28 -3.801 -3.365 5.817 1.00 0.00 C ATOM 438 CD2 LEU A 28 -3.274 -0.939 5.481 1.00 0.00 C ATOM 0 H LEU A 28 -2.278 -2.227 1.551 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.338 -4.395 3.133 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.371 -2.854 4.695 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.854 -1.724 3.445 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.262 -2.244 4.063 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.708 -3.073 6.346 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.967 -4.316 5.311 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.983 -3.471 6.530 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.178 -0.706 6.043 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.425 -0.987 6.163 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.099 -0.162 4.737 1.00 0.00 H new ATOM 450 N ASN A 29 -4.587 -4.359 2.645 1.00 0.00 N ATOM 451 CA ASN A 29 -5.819 -5.145 2.672 1.00 0.00 C ATOM 452 C ASN A 29 -5.757 -6.396 1.770 1.00 0.00 C ATOM 453 O ASN A 29 -6.690 -7.199 1.795 1.00 0.00 O ATOM 454 CB ASN A 29 -6.996 -4.230 2.275 1.00 0.00 C ATOM 455 CG ASN A 29 -8.172 -4.333 3.229 1.00 0.00 C ATOM 456 OD1 ASN A 29 -8.482 -3.415 3.977 1.00 0.00 O ATOM 457 ND2 ASN A 29 -8.878 -5.441 3.209 1.00 0.00 N ATOM 0 H ASN A 29 -4.710 -3.454 2.191 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.960 -5.522 3.685 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.651 -3.197 2.242 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.327 -4.488 1.269 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -9.690 -5.540 3.819 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -8.615 -6.202 2.583 1.00 0.00 H new ATOM 464 N LEU A 30 -4.682 -6.538 0.980 1.00 0.00 N ATOM 465 CA LEU A 30 -4.298 -7.703 0.188 1.00 0.00 C ATOM 466 C LEU A 30 -3.177 -8.521 0.853 1.00 0.00 C ATOM 467 O LEU A 30 -3.060 -9.718 0.590 1.00 0.00 O ATOM 468 CB LEU A 30 -3.858 -7.236 -1.221 1.00 0.00 C ATOM 469 CG LEU A 30 -4.878 -7.542 -2.327 1.00 0.00 C ATOM 470 CD1 LEU A 30 -4.357 -7.019 -3.672 1.00 0.00 C ATOM 471 CD2 LEU A 30 -5.139 -9.049 -2.445 1.00 0.00 C ATOM 0 H LEU A 30 -4.010 -5.778 0.874 1.00 0.00 H new ATOM 0 HA LEU A 30 -5.165 -8.360 0.113 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.676 -6.162 -1.196 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.911 -7.714 -1.472 1.00 0.00 H new ATOM 0 HG LEU A 30 -5.813 -7.046 -2.066 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.084 -7.238 -4.454 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.205 -5.941 -3.609 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.411 -7.505 -3.910 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.866 -9.232 -3.237 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.207 -9.562 -2.682 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.530 -9.426 -1.500 1.00 0.00 H new ATOM 483 N VAL A 31 -2.386 -7.911 1.746 1.00 0.00 N ATOM 484 CA VAL A 31 -1.389 -8.603 2.577 1.00 0.00 C ATOM 485 C VAL A 31 -2.053 -9.548 3.578 1.00 0.00 C ATOM 486 O VAL A 31 -1.492 -10.593 3.896 1.00 0.00 O ATOM 487 CB VAL A 31 -0.445 -7.584 3.259 1.00 0.00 C ATOM 488 CG1 VAL A 31 0.315 -8.121 4.480 1.00 0.00 C ATOM 489 CG2 VAL A 31 0.578 -7.115 2.226 1.00 0.00 C ATOM 0 H VAL A 31 -2.421 -6.906 1.915 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.775 -9.227 1.928 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.081 -6.780 3.628 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.950 -7.335 4.888 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.398 -8.443 5.239 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.933 -8.967 4.180 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.255 -6.395 2.685 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.149 -7.970 1.865 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.061 -6.645 1.390 1.00 0.00 H new