USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 180 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 1 HIS : no HD1:sc= -0.835 K(o=-0.84,f=-5.6!) USER MOD Single : A 1 HIS N :NH3+ -173:sc= 0.178 (180deg=0.149) USER MOD Single : A 6 THR OG1 : rot -165:sc= 1.84 USER MOD Single : A 12 THR OG1 : rot -52:sc= -0.798! USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0302 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.671 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -120:sc= 0.97 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -3.987 6.877 5.822 1.00 0.00 N ATOM 2 CA HIS A 1 -3.239 7.186 4.575 1.00 0.00 C ATOM 3 C HIS A 1 -3.683 6.285 3.426 1.00 0.00 C ATOM 4 O HIS A 1 -3.226 6.437 2.293 1.00 0.00 O ATOM 5 CB HIS A 1 -1.742 7.005 4.847 1.00 0.00 C ATOM 6 CG HIS A 1 -1.318 5.573 4.972 1.00 0.00 C ATOM 7 ND1 HIS A 1 -2.195 4.550 5.268 1.00 0.00 N ATOM 8 CD2 HIS A 1 -0.101 4.996 4.837 1.00 0.00 C ATOM 9 CE1 HIS A 1 -1.535 3.406 5.310 1.00 0.00 C ATOM 10 NE2 HIS A 1 -0.264 3.649 5.052 1.00 0.00 N ATOM 0 H1 HIS A 1 -3.751 7.580 6.551 1.00 0.00 H new ATOM 0 H2 HIS A 1 -5.009 6.906 5.630 1.00 0.00 H new ATOM 0 H3 HIS A 1 -3.725 5.928 6.158 1.00 0.00 H new ATOM 0 HA HIS A 1 -3.444 8.215 4.279 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -1.177 7.472 4.041 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -1.483 7.532 5.765 1.00 0.00 H new ATOM 0 HD2 HIS A 1 0.825 5.500 4.604 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -1.963 2.437 5.520 1.00 0.00 H new ATOM 0 HE2 HIS A 1 0.478 2.950 5.018 1.00 0.00 H new ATOM 21 N CYS A 2 -4.576 5.346 3.728 1.00 0.00 N ATOM 22 CA CYS A 2 -5.080 4.419 2.721 1.00 0.00 C ATOM 23 C CYS A 2 -6.442 3.861 3.124 1.00 0.00 C ATOM 24 O CYS A 2 -6.990 2.991 2.446 1.00 0.00 O ATOM 25 CB CYS A 2 -4.090 3.272 2.515 1.00 0.00 C ATOM 26 SG CYS A 2 -3.511 3.081 0.799 1.00 0.00 S ATOM 0 H CYS A 2 -4.965 5.208 4.661 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.195 4.967 1.786 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.227 3.432 3.162 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.559 2.341 2.834 1.00 0.00 H new ATOM 31 N ASP A 3 -6.981 4.363 4.230 1.00 0.00 N ATOM 32 CA ASP A 3 -8.278 3.909 4.721 1.00 0.00 C ATOM 33 C ASP A 3 -9.375 4.911 4.375 1.00 0.00 C ATOM 34 O ASP A 3 -10.523 4.759 4.795 1.00 0.00 O ATOM 35 CB ASP A 3 -8.228 3.691 6.234 1.00 0.00 C ATOM 36 CG ASP A 3 -9.084 2.520 6.676 1.00 0.00 C ATOM 37 OD1 ASP A 3 -8.651 1.363 6.487 1.00 0.00 O ATOM 38 OD2 ASP A 3 -10.187 2.759 7.211 1.00 0.00 O ATOM 0 H ASP A 3 -6.541 5.083 4.803 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.510 2.963 4.233 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -7.196 3.520 6.540 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -8.565 4.596 6.740 1.00 0.00 H new ATOM 43 N ALA A 4 -9.015 5.933 3.606 1.00 0.00 N ATOM 44 CA ALA A 4 -9.969 6.959 3.200 1.00 0.00 C ATOM 45 C ALA A 4 -10.362 6.787 1.737 1.00 0.00 C ATOM 46 O ALA A 4 -11.483 6.381 1.429 1.00 0.00 O ATOM 47 CB ALA A 4 -9.386 8.345 3.432 1.00 0.00 C ATOM 0 H ALA A 4 -8.069 6.073 3.251 1.00 0.00 H new ATOM 0 HA ALA A 4 -10.866 6.850 3.809 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -10.109 9.100 3.124 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.158 8.471 4.490 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -8.473 8.458 2.848 1.00 0.00 H new ATOM 53 N ALA A 5 -9.430 7.094 0.841 1.00 0.00 N ATOM 54 CA ALA A 5 -9.672 6.971 -0.591 1.00 0.00 C ATOM 55 C ALA A 5 -8.486 6.316 -1.289 1.00 0.00 C ATOM 56 O ALA A 5 -8.634 5.279 -1.936 1.00 0.00 O ATOM 57 CB ALA A 5 -9.959 8.335 -1.199 1.00 0.00 C ATOM 0 H ALA A 5 -8.498 7.431 1.083 1.00 0.00 H new ATOM 0 HA ALA A 5 -10.545 6.334 -0.735 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.138 8.226 -2.269 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.841 8.766 -0.726 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.104 8.992 -1.039 1.00 0.00 H new ATOM 63 N THR A 6 -7.311 6.933 -1.142 1.00 0.00 N ATOM 64 CA THR A 6 -6.074 6.432 -1.744 1.00 0.00 C ATOM 65 C THR A 6 -6.291 5.948 -3.181 1.00 0.00 C ATOM 66 O THR A 6 -7.255 6.342 -3.839 1.00 0.00 O ATOM 67 CB THR A 6 -5.449 5.300 -0.894 1.00 0.00 C ATOM 68 OG1 THR A 6 -4.077 5.115 -1.260 1.00 0.00 O ATOM 69 CG2 THR A 6 -6.203 3.987 -1.064 1.00 0.00 C ATOM 0 H THR A 6 -7.191 7.791 -0.604 1.00 0.00 H new ATOM 0 HA THR A 6 -5.380 7.272 -1.771 1.00 0.00 H new ATOM 0 HB THR A 6 -5.517 5.596 0.153 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.755 4.262 -0.901 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.734 3.216 -0.452 1.00 0.00 H new ATOM 0 HG22 THR A 6 -7.239 4.119 -0.751 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.176 3.685 -2.111 1.00 0.00 H new ATOM 77 N ILE A 7 -5.386 5.100 -3.667 1.00 0.00 N ATOM 78 CA ILE A 7 -5.485 4.575 -5.023 1.00 0.00 C ATOM 79 C ILE A 7 -5.078 3.106 -5.077 1.00 0.00 C ATOM 80 O ILE A 7 -4.355 2.682 -5.979 1.00 0.00 O ATOM 81 CB ILE A 7 -4.611 5.379 -6.005 1.00 0.00 C ATOM 82 CG1 ILE A 7 -3.249 5.686 -5.377 1.00 0.00 C ATOM 83 CG2 ILE A 7 -5.316 6.665 -6.411 1.00 0.00 C ATOM 84 CD1 ILE A 7 -2.175 6.015 -6.392 1.00 0.00 C ATOM 0 H ILE A 7 -4.579 4.764 -3.142 1.00 0.00 H new ATOM 0 HA ILE A 7 -6.529 4.669 -5.321 1.00 0.00 H new ATOM 0 HB ILE A 7 -4.450 4.778 -6.900 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.356 6.524 -4.689 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.929 4.828 -4.786 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.686 7.222 -7.105 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -6.263 6.424 -6.894 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.505 7.272 -5.525 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.237 6.222 -5.876 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.040 5.169 -7.066 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.474 6.892 -6.966 1.00 0.00 H new ATOM 96 N CYS A 8 -5.553 2.332 -4.107 1.00 0.00 N ATOM 97 CA CYS A 8 -5.245 0.908 -4.042 1.00 0.00 C ATOM 98 C CYS A 8 -6.501 0.066 -4.267 1.00 0.00 C ATOM 99 O CYS A 8 -7.612 0.508 -3.976 1.00 0.00 O ATOM 100 CB CYS A 8 -4.615 0.560 -2.691 1.00 0.00 C ATOM 101 SG CYS A 8 -2.901 1.148 -2.500 1.00 0.00 S ATOM 0 H CYS A 8 -6.154 2.668 -3.354 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.532 0.680 -4.835 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.226 0.988 -1.896 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.634 -0.522 -2.561 1.00 0.00 H new ATOM 106 N PRO A 9 -6.338 -1.162 -4.797 1.00 0.00 N ATOM 107 CA PRO A 9 -7.463 -2.067 -5.067 1.00 0.00 C ATOM 108 C PRO A 9 -8.366 -2.266 -3.853 1.00 0.00 C ATOM 109 O PRO A 9 -8.042 -1.838 -2.745 1.00 0.00 O ATOM 110 CB PRO A 9 -6.779 -3.383 -5.444 1.00 0.00 C ATOM 111 CG PRO A 9 -5.444 -2.981 -5.964 1.00 0.00 C ATOM 112 CD PRO A 9 -5.045 -1.762 -5.180 1.00 0.00 C ATOM 0 HA PRO A 9 -8.120 -1.671 -5.842 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.685 -4.042 -4.581 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.351 -3.924 -6.198 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.717 -3.783 -5.835 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.491 -2.761 -7.031 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.449 -2.024 -4.306 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.446 -1.077 -5.780 1.00 0.00 H new ATOM 120 N ASP A 10 -9.503 -2.917 -4.074 1.00 0.00 N ATOM 121 CA ASP A 10 -10.463 -3.175 -3.007 1.00 0.00 C ATOM 122 C ASP A 10 -9.925 -4.206 -2.019 1.00 0.00 C ATOM 123 O ASP A 10 -9.663 -5.352 -2.384 1.00 0.00 O ATOM 124 CB ASP A 10 -11.788 -3.662 -3.596 1.00 0.00 C ATOM 125 CG ASP A 10 -11.587 -4.619 -4.755 1.00 0.00 C ATOM 126 OD1 ASP A 10 -11.304 -5.808 -4.501 1.00 0.00 O ATOM 127 OD2 ASP A 10 -11.713 -4.179 -5.918 1.00 0.00 O ATOM 0 H ASP A 10 -9.783 -3.277 -4.986 1.00 0.00 H new ATOM 0 HA ASP A 10 -10.628 -2.241 -2.470 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -12.369 -4.156 -2.817 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -12.370 -2.804 -3.933 1.00 0.00 H new ATOM 132 N GLY A 11 -9.768 -3.791 -0.765 1.00 0.00 N ATOM 133 CA GLY A 11 -9.268 -4.691 0.258 1.00 0.00 C ATOM 134 C GLY A 11 -7.755 -4.763 0.286 1.00 0.00 C ATOM 135 O GLY A 11 -7.184 -5.793 0.644 1.00 0.00 O ATOM 0 H GLY A 11 -9.978 -2.847 -0.440 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -9.630 -4.363 1.233 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -9.672 -5.689 0.087 1.00 0.00 H new ATOM 139 N THR A 12 -7.104 -3.668 -0.090 1.00 0.00 N ATOM 140 CA THR A 12 -5.647 -3.612 -0.102 1.00 0.00 C ATOM 141 C THR A 12 -5.141 -2.366 0.614 1.00 0.00 C ATOM 142 O THR A 12 -5.846 -1.360 0.704 1.00 0.00 O ATOM 143 CB THR A 12 -5.094 -3.624 -1.539 1.00 0.00 C ATOM 144 OG1 THR A 12 -5.498 -2.437 -2.230 1.00 0.00 O ATOM 145 CG2 THR A 12 -5.583 -4.849 -2.297 1.00 0.00 C ATOM 0 H THR A 12 -7.562 -2.807 -0.390 1.00 0.00 H new ATOM 0 HA THR A 12 -5.293 -4.500 0.422 1.00 0.00 H new ATOM 0 HB THR A 12 -4.006 -3.660 -1.485 1.00 0.00 H new ATOM 0 HG1 THR A 12 -6.470 -2.331 -2.157 1.00 0.00 H new ATOM 0 HG21 THR A 12 -5.179 -4.836 -3.309 1.00 0.00 H new ATOM 0 HG22 THR A 12 -5.248 -5.751 -1.785 1.00 0.00 H new ATOM 0 HG23 THR A 12 -6.672 -4.839 -2.340 1.00 0.00 H new ATOM 153 N THR A 13 -3.917 -2.440 1.124 1.00 0.00 N ATOM 154 CA THR A 13 -3.315 -1.318 1.834 1.00 0.00 C ATOM 155 C THR A 13 -2.019 -0.878 1.163 1.00 0.00 C ATOM 156 O THR A 13 -1.370 -1.663 0.474 1.00 0.00 O ATOM 157 CB THR A 13 -3.022 -1.675 3.303 1.00 0.00 C ATOM 158 OG1 THR A 13 -2.458 -0.545 3.980 1.00 0.00 O ATOM 159 CG2 THR A 13 -2.065 -2.855 3.393 1.00 0.00 C ATOM 0 H THR A 13 -3.322 -3.266 1.059 1.00 0.00 H new ATOM 0 HA THR A 13 -4.035 -0.500 1.803 1.00 0.00 H new ATOM 0 HB THR A 13 -3.962 -1.952 3.780 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.276 -0.780 4.914 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.873 -3.089 4.440 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.509 -3.722 2.903 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.127 -2.601 2.900 1.00 0.00 H new ATOM 167 N CYS A 14 -1.649 0.382 1.369 1.00 0.00 N ATOM 168 CA CYS A 14 -0.430 0.924 0.780 1.00 0.00 C ATOM 169 C CYS A 14 0.587 1.274 1.859 1.00 0.00 C ATOM 170 O CYS A 14 0.246 1.879 2.876 1.00 0.00 O ATOM 171 CB CYS A 14 -0.750 2.168 -0.050 1.00 0.00 C ATOM 172 SG CYS A 14 -1.531 3.512 0.899 1.00 0.00 S ATOM 0 H CYS A 14 -2.175 1.045 1.938 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.000 0.160 0.132 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.172 2.541 -0.497 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.410 1.885 -0.870 1.00 0.00 H new ATOM 177 N SER A 15 1.837 0.889 1.627 1.00 0.00 N ATOM 178 CA SER A 15 2.910 1.160 2.576 1.00 0.00 C ATOM 179 C SER A 15 4.223 1.420 1.847 1.00 0.00 C ATOM 180 O SER A 15 4.477 0.855 0.784 1.00 0.00 O ATOM 181 CB SER A 15 3.072 -0.014 3.543 1.00 0.00 C ATOM 182 OG SER A 15 2.905 0.404 4.886 1.00 0.00 O ATOM 0 H SER A 15 2.132 0.388 0.789 1.00 0.00 H new ATOM 0 HA SER A 15 2.646 2.053 3.143 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.341 -0.787 3.306 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.059 -0.459 3.418 1.00 0.00 H new ATOM 0 HG SER A 15 3.012 -0.365 5.484 1.00 0.00 H new ATOM 188 N LEU A 16 5.054 2.280 2.427 1.00 0.00 N ATOM 189 CA LEU A 16 6.342 2.616 1.832 1.00 0.00 C ATOM 190 C LEU A 16 7.405 1.595 2.221 1.00 0.00 C ATOM 191 O LEU A 16 7.476 1.162 3.371 1.00 0.00 O ATOM 192 CB LEU A 16 6.780 4.015 2.273 1.00 0.00 C ATOM 193 CG LEU A 16 7.390 4.886 1.171 1.00 0.00 C ATOM 194 CD1 LEU A 16 7.643 6.294 1.686 1.00 0.00 C ATOM 195 CD2 LEU A 16 8.681 4.271 0.652 1.00 0.00 C ATOM 0 H LEU A 16 4.859 2.756 3.308 1.00 0.00 H new ATOM 0 HA LEU A 16 6.228 2.600 0.748 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.916 4.535 2.688 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.508 3.913 3.078 1.00 0.00 H new ATOM 0 HG LEU A 16 6.680 4.940 0.346 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.077 6.900 0.890 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.701 6.738 2.008 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.333 6.255 2.529 1.00 0.00 H new ATOM 0 HD21 LEU A 16 9.098 4.906 -0.130 1.00 0.00 H new ATOM 0 HD22 LEU A 16 9.397 4.185 1.469 1.00 0.00 H new ATOM 0 HD23 LEU A 16 8.474 3.281 0.244 1.00 0.00 H new ATOM 207 N SER A 17 8.233 1.218 1.252 1.00 0.00 N ATOM 208 CA SER A 17 9.299 0.251 1.486 1.00 0.00 C ATOM 209 C SER A 17 10.628 0.965 1.733 1.00 0.00 C ATOM 210 O SER A 17 10.795 2.123 1.351 1.00 0.00 O ATOM 211 CB SER A 17 9.419 -0.698 0.290 1.00 0.00 C ATOM 212 OG SER A 17 10.729 -0.684 -0.249 1.00 0.00 O ATOM 0 H SER A 17 8.186 1.569 0.295 1.00 0.00 H new ATOM 0 HA SER A 17 9.052 -0.331 2.374 1.00 0.00 H new ATOM 0 HB2 SER A 17 9.162 -1.711 0.600 1.00 0.00 H new ATOM 0 HB3 SER A 17 8.704 -0.409 -0.480 1.00 0.00 H new ATOM 0 HG SER A 17 10.776 -1.300 -1.010 1.00 0.00 H new ATOM 218 N PRO A 18 11.596 0.288 2.380 1.00 0.00 N ATOM 219 CA PRO A 18 12.908 0.877 2.673 1.00 0.00 C ATOM 220 C PRO A 18 13.706 1.193 1.410 1.00 0.00 C ATOM 221 O PRO A 18 14.823 1.703 1.483 1.00 0.00 O ATOM 222 CB PRO A 18 13.617 -0.203 3.497 1.00 0.00 C ATOM 223 CG PRO A 18 12.918 -1.472 3.151 1.00 0.00 C ATOM 224 CD PRO A 18 11.490 -1.096 2.878 1.00 0.00 C ATOM 0 HA PRO A 18 12.811 1.831 3.192 1.00 0.00 H new ATOM 0 HB2 PRO A 18 14.677 -0.256 3.249 1.00 0.00 H new ATOM 0 HB3 PRO A 18 13.549 0.007 4.564 1.00 0.00 H new ATOM 0 HG2 PRO A 18 13.372 -1.942 2.278 1.00 0.00 H new ATOM 0 HG3 PRO A 18 12.983 -2.189 3.969 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.034 -1.756 2.140 1.00 0.00 H new ATOM 0 HD3 PRO A 18 10.879 -1.154 3.779 1.00 0.00 H new ATOM 232 N TYR A 19 13.125 0.889 0.252 1.00 0.00 N ATOM 233 CA TYR A 19 13.784 1.144 -1.024 1.00 0.00 C ATOM 234 C TYR A 19 13.184 2.368 -1.711 1.00 0.00 C ATOM 235 O TYR A 19 13.764 2.909 -2.653 1.00 0.00 O ATOM 236 CB TYR A 19 13.666 -0.078 -1.936 1.00 0.00 C ATOM 237 CG TYR A 19 14.368 -1.305 -1.397 1.00 0.00 C ATOM 238 CD1 TYR A 19 15.754 -1.396 -1.404 1.00 0.00 C ATOM 239 CD2 TYR A 19 13.643 -2.372 -0.881 1.00 0.00 C ATOM 240 CE1 TYR A 19 16.398 -2.515 -0.912 1.00 0.00 C ATOM 241 CE2 TYR A 19 14.280 -3.495 -0.387 1.00 0.00 C ATOM 242 CZ TYR A 19 15.657 -3.561 -0.405 1.00 0.00 C ATOM 243 OH TYR A 19 16.295 -4.677 0.087 1.00 0.00 O ATOM 0 H TYR A 19 12.200 0.466 0.172 1.00 0.00 H new ATOM 0 HA TYR A 19 14.838 1.341 -0.828 1.00 0.00 H new ATOM 0 HB2 TYR A 19 12.611 -0.309 -2.085 1.00 0.00 H new ATOM 0 HB3 TYR A 19 14.080 0.167 -2.914 1.00 0.00 H new ATOM 0 HD1 TYR A 19 16.338 -0.579 -1.801 1.00 0.00 H new ATOM 0 HD2 TYR A 19 12.564 -2.323 -0.866 1.00 0.00 H new ATOM 0 HE1 TYR A 19 17.477 -2.570 -0.925 1.00 0.00 H new ATOM 0 HE2 TYR A 19 13.702 -4.316 0.011 1.00 0.00 H new ATOM 0 HH TYR A 19 15.629 -5.320 0.407 1.00 0.00 H new ATOM 253 N GLY A 20 12.021 2.799 -1.232 1.00 0.00 N ATOM 254 CA GLY A 20 11.362 3.957 -1.810 1.00 0.00 C ATOM 255 C GLY A 20 10.333 3.577 -2.857 1.00 0.00 C ATOM 256 O GLY A 20 10.247 4.211 -3.909 1.00 0.00 O ATOM 0 H GLY A 20 11.523 2.367 -0.454 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.876 4.528 -1.018 1.00 0.00 H new ATOM 0 HA3 GLY A 20 12.110 4.610 -2.260 1.00 0.00 H new ATOM 260 N VAL A 21 9.553 2.539 -2.570 1.00 0.00 N ATOM 261 CA VAL A 21 8.525 2.075 -3.496 1.00 0.00 C ATOM 262 C VAL A 21 7.187 1.891 -2.787 1.00 0.00 C ATOM 263 O VAL A 21 7.141 1.590 -1.594 1.00 0.00 O ATOM 264 CB VAL A 21 8.923 0.741 -4.161 1.00 0.00 C ATOM 265 CG1 VAL A 21 8.172 0.550 -5.470 1.00 0.00 C ATOM 266 CG2 VAL A 21 10.426 0.678 -4.388 1.00 0.00 C ATOM 0 H VAL A 21 9.613 2.003 -1.704 1.00 0.00 H new ATOM 0 HA VAL A 21 8.427 2.842 -4.264 1.00 0.00 H new ATOM 0 HB VAL A 21 8.648 -0.071 -3.488 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.466 -0.396 -5.924 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.099 0.541 -5.276 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.411 1.368 -6.149 1.00 0.00 H new ATOM 0 HG21 VAL A 21 10.684 -0.271 -4.858 1.00 0.00 H new ATOM 0 HG22 VAL A 21 10.731 1.499 -5.037 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.942 0.761 -3.432 1.00 0.00 H new ATOM 276 N TRP A 22 6.102 2.069 -3.533 1.00 0.00 N ATOM 277 CA TRP A 22 4.759 1.917 -2.984 1.00 0.00 C ATOM 278 C TRP A 22 4.045 0.738 -3.638 1.00 0.00 C ATOM 279 O TRP A 22 4.185 0.506 -4.839 1.00 0.00 O ATOM 280 CB TRP A 22 3.942 3.192 -3.203 1.00 0.00 C ATOM 281 CG TRP A 22 4.397 4.350 -2.368 1.00 0.00 C ATOM 282 CD1 TRP A 22 5.373 5.252 -2.680 1.00 0.00 C ATOM 283 CD2 TRP A 22 3.889 4.736 -1.084 1.00 0.00 C ATOM 284 NE1 TRP A 22 5.503 6.175 -1.671 1.00 0.00 N ATOM 285 CE2 TRP A 22 4.604 5.879 -0.679 1.00 0.00 C ATOM 286 CE3 TRP A 22 2.900 4.225 -0.236 1.00 0.00 C ATOM 287 CZ2 TRP A 22 4.360 6.520 0.533 1.00 0.00 C ATOM 288 CZ3 TRP A 22 2.660 4.863 0.966 1.00 0.00 C ATOM 289 CH2 TRP A 22 3.387 6.000 1.341 1.00 0.00 C ATOM 0 H TRP A 22 6.126 2.319 -4.522 1.00 0.00 H new ATOM 0 HA TRP A 22 4.851 1.731 -1.914 1.00 0.00 H new ATOM 0 HB2 TRP A 22 3.996 3.471 -4.255 1.00 0.00 H new ATOM 0 HB3 TRP A 22 2.895 2.985 -2.981 1.00 0.00 H new ATOM 0 HD1 TRP A 22 5.958 5.241 -3.588 1.00 0.00 H new ATOM 0 HE1 TRP A 22 6.161 6.954 -1.661 1.00 0.00 H new ATOM 0 HE3 TRP A 22 2.335 3.348 -0.516 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 4.919 7.397 0.824 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 1.898 4.478 1.628 1.00 0.00 H new ATOM 0 HH2 TRP A 22 3.175 6.476 2.287 1.00 0.00 H new ATOM 300 N TYR A 23 3.280 -0.003 -2.844 1.00 0.00 N ATOM 301 CA TYR A 23 2.545 -1.156 -3.353 1.00 0.00 C ATOM 302 C TYR A 23 1.299 -1.419 -2.513 1.00 0.00 C ATOM 303 O TYR A 23 1.251 -1.072 -1.333 1.00 0.00 O ATOM 304 CB TYR A 23 3.440 -2.398 -3.367 1.00 0.00 C ATOM 305 CG TYR A 23 4.320 -2.531 -2.144 1.00 0.00 C ATOM 306 CD1 TYR A 23 5.549 -1.887 -2.075 1.00 0.00 C ATOM 307 CD2 TYR A 23 3.923 -3.303 -1.059 1.00 0.00 C ATOM 308 CE1 TYR A 23 6.357 -2.007 -0.961 1.00 0.00 C ATOM 309 CE2 TYR A 23 4.725 -3.427 0.060 1.00 0.00 C ATOM 310 CZ TYR A 23 5.940 -2.778 0.104 1.00 0.00 C ATOM 311 OH TYR A 23 6.742 -2.899 1.216 1.00 0.00 O ATOM 0 H TYR A 23 3.153 0.173 -1.847 1.00 0.00 H new ATOM 0 HA TYR A 23 2.234 -0.934 -4.374 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.813 -3.285 -3.450 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.071 -2.370 -4.255 1.00 0.00 H new ATOM 0 HD1 TYR A 23 5.878 -1.282 -2.907 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.972 -3.814 -1.090 1.00 0.00 H new ATOM 0 HE1 TYR A 23 7.310 -1.500 -0.924 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.401 -4.030 0.896 1.00 0.00 H new ATOM 0 HH TYR A 23 6.302 -3.475 1.875 1.00 0.00 H new ATOM 321 N CYS A 24 0.294 -2.034 -3.129 1.00 0.00 N ATOM 322 CA CYS A 24 -0.952 -2.343 -2.437 1.00 0.00 C ATOM 323 C CYS A 24 -1.151 -3.850 -2.321 1.00 0.00 C ATOM 324 O CYS A 24 -1.237 -4.554 -3.327 1.00 0.00 O ATOM 325 CB CYS A 24 -2.140 -1.715 -3.168 1.00 0.00 C ATOM 326 SG CYS A 24 -1.837 -0.024 -3.774 1.00 0.00 S ATOM 0 H CYS A 24 0.318 -2.328 -4.105 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.892 -1.923 -1.433 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.408 -2.349 -4.013 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.998 -1.700 -2.496 1.00 0.00 H new ATOM 331 N SER A 25 -1.225 -4.336 -1.086 1.00 0.00 N ATOM 332 CA SER A 25 -1.414 -5.760 -0.834 1.00 0.00 C ATOM 333 C SER A 25 -2.541 -5.990 0.173 1.00 0.00 C ATOM 334 O SER A 25 -2.687 -5.234 1.134 1.00 0.00 O ATOM 335 CB SER A 25 -0.116 -6.382 -0.317 1.00 0.00 C ATOM 336 OG SER A 25 0.530 -7.130 -1.333 1.00 0.00 O ATOM 0 H SER A 25 -1.157 -3.764 -0.244 1.00 0.00 H new ATOM 0 HA SER A 25 -1.689 -6.238 -1.774 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.550 -5.597 0.041 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.332 -7.028 0.534 1.00 0.00 H new ATOM 0 HG SER A 25 0.616 -8.063 -1.047 1.00 0.00 H new ATOM 342 N PRO A 26 -3.360 -7.038 -0.036 1.00 0.00 N ATOM 343 CA PRO A 26 -4.479 -7.357 0.853 1.00 0.00 C ATOM 344 C PRO A 26 -4.042 -8.105 2.111 1.00 0.00 C ATOM 345 O PRO A 26 -4.789 -8.926 2.643 1.00 0.00 O ATOM 346 CB PRO A 26 -5.357 -8.251 -0.018 1.00 0.00 C ATOM 347 CG PRO A 26 -4.395 -8.958 -0.909 1.00 0.00 C ATOM 348 CD PRO A 26 -3.266 -7.990 -1.163 1.00 0.00 C ATOM 0 HA PRO A 26 -4.976 -6.460 1.223 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -5.931 -8.954 0.586 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -6.074 -7.665 -0.593 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -4.027 -9.870 -0.439 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -4.874 -9.252 -1.843 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -2.301 -8.496 -1.180 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.379 -7.486 -2.123 1.00 0.00 H new ATOM 356 N PHE A 27 -2.833 -7.817 2.584 1.00 0.00 N ATOM 357 CA PHE A 27 -2.308 -8.467 3.781 1.00 0.00 C ATOM 358 C PHE A 27 -1.154 -7.666 4.378 1.00 0.00 C ATOM 359 O PHE A 27 -0.153 -8.233 4.818 1.00 0.00 O ATOM 360 CB PHE A 27 -1.848 -9.892 3.459 1.00 0.00 C ATOM 361 CG PHE A 27 -1.140 -10.018 2.139 1.00 0.00 C ATOM 362 CD1 PHE A 27 0.110 -9.450 1.950 1.00 0.00 C ATOM 363 CD2 PHE A 27 -1.724 -10.707 1.088 1.00 0.00 C ATOM 364 CE1 PHE A 27 0.764 -9.566 0.738 1.00 0.00 C ATOM 365 CE2 PHE A 27 -1.075 -10.826 -0.126 1.00 0.00 C ATOM 366 CZ PHE A 27 0.171 -10.256 -0.301 1.00 0.00 C ATOM 0 H PHE A 27 -2.200 -7.140 2.158 1.00 0.00 H new ATOM 0 HA PHE A 27 -3.111 -8.513 4.517 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -1.184 -10.237 4.251 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -2.715 -10.553 3.460 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.579 -8.910 2.760 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -2.697 -11.156 1.219 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.737 -9.118 0.604 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.542 -11.364 -0.938 1.00 0.00 H new ATOM 0 HZ PHE A 27 0.681 -10.350 -1.249 1.00 0.00 H new ATOM 376 N SER A 28 -1.304 -6.344 4.389 1.00 0.00 N ATOM 377 CA SER A 28 -0.278 -5.458 4.930 1.00 0.00 C ATOM 378 C SER A 28 1.056 -5.671 4.218 1.00 0.00 C ATOM 379 O SER A 28 1.228 -5.118 3.111 1.00 0.00 O ATOM 380 CB SER A 28 -0.113 -5.687 6.435 1.00 0.00 C ATOM 381 OG SER A 28 -1.365 -5.651 7.097 1.00 0.00 O ATOM 382 OXT SER A 28 1.917 -6.386 4.773 1.00 0.00 O ATOM 0 H SER A 28 -2.128 -5.862 4.029 1.00 0.00 H new ATOM 0 HA SER A 28 -0.598 -4.429 4.762 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.366 -6.650 6.609 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.544 -4.924 6.852 1.00 0.00 H new ATOM 0 HG SER A 28 -1.232 -5.802 8.056 1.00 0.00 H new TER 388 SER A 28