USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 221 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 THR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -0.0146 X(o=-0.015,f=-0.11) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc=-0.00986 X(o=-0.0099,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc=-0.00587 X(o=-0.0059,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -30.293 26.922 5.522 1.00 0.00 N ATOM 2 CA THR A 1 -29.118 26.360 6.169 1.00 0.00 C ATOM 3 C THR A 1 -29.452 25.006 6.797 1.00 0.00 C ATOM 4 O THR A 1 -28.821 23.999 6.481 1.00 0.00 O ATOM 5 CB THR A 1 -28.598 27.387 7.177 1.00 0.00 C ATOM 6 OG1 THR A 1 -28.047 28.421 6.366 1.00 0.00 O ATOM 7 CG2 THR A 1 -27.403 26.866 7.979 1.00 0.00 C ATOM 0 H1 THR A 1 -30.051 27.841 5.100 1.00 0.00 H new ATOM 0 H2 THR A 1 -30.622 26.275 4.777 1.00 0.00 H new ATOM 0 H3 THR A 1 -31.048 27.052 6.225 1.00 0.00 H new ATOM 0 HA THR A 1 -28.325 26.161 5.448 1.00 0.00 H new ATOM 0 HB THR A 1 -29.401 27.664 7.860 1.00 0.00 H new ATOM 0 HG1 THR A 1 -27.688 29.130 6.939 1.00 0.00 H new ATOM 0 HG21 THR A 1 -27.073 27.633 8.680 1.00 0.00 H new ATOM 0 HG22 THR A 1 -27.697 25.973 8.531 1.00 0.00 H new ATOM 0 HG23 THR A 1 -26.587 26.621 7.299 1.00 0.00 H new ATOM 15 N SER A 2 -30.442 25.026 7.677 1.00 0.00 N ATOM 16 CA SER A 2 -30.867 23.812 8.353 1.00 0.00 C ATOM 17 C SER A 2 -31.958 23.114 7.539 1.00 0.00 C ATOM 18 O SER A 2 -32.648 22.232 8.047 1.00 0.00 O ATOM 19 CB SER A 2 -31.371 24.116 9.766 1.00 0.00 C ATOM 20 OG SER A 2 -32.524 24.953 9.752 1.00 0.00 O ATOM 0 H SER A 2 -30.962 25.864 7.938 1.00 0.00 H new ATOM 0 HA SER A 2 -30.006 23.149 8.438 1.00 0.00 H new ATOM 0 HB2 SER A 2 -31.607 23.182 10.276 1.00 0.00 H new ATOM 0 HB3 SER A 2 -30.579 24.600 10.337 1.00 0.00 H new ATOM 0 HG SER A 2 -32.816 25.123 10.672 1.00 0.00 H new ATOM 26 N SER A 3 -32.080 23.536 6.289 1.00 0.00 N ATOM 27 CA SER A 3 -33.076 22.962 5.399 1.00 0.00 C ATOM 28 C SER A 3 -32.410 21.980 4.433 1.00 0.00 C ATOM 29 O SER A 3 -33.036 21.017 3.992 1.00 0.00 O ATOM 30 CB SER A 3 -33.815 24.053 4.623 1.00 0.00 C ATOM 31 OG SER A 3 -34.992 23.556 3.992 1.00 0.00 O ATOM 0 H SER A 3 -31.506 24.268 5.871 1.00 0.00 H new ATOM 0 HA SER A 3 -33.808 22.426 6.004 1.00 0.00 H new ATOM 0 HB2 SER A 3 -34.082 24.863 5.302 1.00 0.00 H new ATOM 0 HB3 SER A 3 -33.150 24.475 3.869 1.00 0.00 H new ATOM 0 HG SER A 3 -35.436 24.284 3.508 1.00 0.00 H new ATOM 37 N ILE A 4 -31.150 22.259 4.131 1.00 0.00 N ATOM 38 CA ILE A 4 -30.393 21.412 3.225 1.00 0.00 C ATOM 39 C ILE A 4 -29.967 20.139 3.959 1.00 0.00 C ATOM 40 O ILE A 4 -30.304 19.034 3.539 1.00 0.00 O ATOM 41 CB ILE A 4 -29.226 22.191 2.615 1.00 0.00 C ATOM 42 CG1 ILE A 4 -29.727 23.399 1.821 1.00 0.00 C ATOM 43 CG2 ILE A 4 -28.340 21.275 1.767 1.00 0.00 C ATOM 44 CD1 ILE A 4 -30.368 22.961 0.502 1.00 0.00 C ATOM 0 H ILE A 4 -30.635 23.059 4.498 1.00 0.00 H new ATOM 0 HA ILE A 4 -31.014 21.102 2.384 1.00 0.00 H new ATOM 0 HB ILE A 4 -28.609 22.574 3.428 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -30.453 23.954 2.416 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -28.897 24.076 1.619 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -27.518 21.853 1.345 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -27.939 20.477 2.391 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -28.931 20.842 0.960 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -30.716 23.839 -0.043 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -29.633 22.428 -0.100 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -31.213 22.304 0.709 1.00 0.00 H new ATOM 56 N VAL A 5 -29.231 20.338 5.043 1.00 0.00 N ATOM 57 CA VAL A 5 -28.755 19.220 5.839 1.00 0.00 C ATOM 58 C VAL A 5 -29.902 18.230 6.058 1.00 0.00 C ATOM 59 O VAL A 5 -29.764 17.042 5.772 1.00 0.00 O ATOM 60 CB VAL A 5 -28.148 19.730 7.148 1.00 0.00 C ATOM 61 CG1 VAL A 5 -27.802 18.568 8.081 1.00 0.00 C ATOM 62 CG2 VAL A 5 -26.921 20.602 6.879 1.00 0.00 C ATOM 0 H VAL A 5 -28.953 21.257 5.388 1.00 0.00 H new ATOM 0 HA VAL A 5 -27.962 18.688 5.314 1.00 0.00 H new ATOM 0 HB VAL A 5 -28.895 20.348 7.646 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -27.372 18.958 9.004 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -28.706 18.005 8.311 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -27.080 17.912 7.593 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -26.509 20.952 7.825 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -26.169 20.018 6.349 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -27.210 21.459 6.270 1.00 0.00 H new ATOM 72 N HIS A 6 -31.007 18.757 6.563 1.00 0.00 N ATOM 73 CA HIS A 6 -32.177 17.935 6.823 1.00 0.00 C ATOM 74 C HIS A 6 -32.463 17.050 5.609 1.00 0.00 C ATOM 75 O HIS A 6 -32.431 15.825 5.708 1.00 0.00 O ATOM 76 CB HIS A 6 -33.373 18.802 7.220 1.00 0.00 C ATOM 77 CG HIS A 6 -34.074 18.345 8.477 1.00 0.00 C ATOM 78 ND1 HIS A 6 -33.428 18.233 9.696 1.00 0.00 N ATOM 79 CD2 HIS A 6 -35.369 17.974 8.691 1.00 0.00 C ATOM 80 CE1 HIS A 6 -34.305 17.812 10.596 1.00 0.00 C ATOM 81 NE2 HIS A 6 -35.506 17.652 9.971 1.00 0.00 N ATOM 0 H HIS A 6 -31.117 19.743 6.799 1.00 0.00 H new ATOM 0 HA HIS A 6 -31.982 17.277 7.670 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -33.034 19.829 7.358 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -34.090 18.811 6.399 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -36.150 17.947 7.946 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -34.104 17.628 11.641 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -36.369 17.336 10.415 1.00 0.00 H new ATOM 90 N LEU A 7 -32.736 17.706 4.490 1.00 0.00 N ATOM 91 CA LEU A 7 -33.028 16.994 3.258 1.00 0.00 C ATOM 92 C LEU A 7 -31.951 15.932 3.020 1.00 0.00 C ATOM 93 O LEU A 7 -32.266 14.764 2.797 1.00 0.00 O ATOM 94 CB LEU A 7 -33.188 17.977 2.096 1.00 0.00 C ATOM 95 CG LEU A 7 -33.186 17.365 0.694 1.00 0.00 C ATOM 96 CD1 LEU A 7 -34.506 16.647 0.407 1.00 0.00 C ATOM 97 CD2 LEU A 7 -32.866 18.422 -0.365 1.00 0.00 C ATOM 0 H LEU A 7 -32.761 18.723 4.411 1.00 0.00 H new ATOM 0 HA LEU A 7 -33.981 16.471 3.337 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -34.123 18.520 2.232 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.383 18.709 2.152 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.396 16.615 0.650 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -34.478 16.221 -0.596 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -34.652 15.850 1.136 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -35.329 17.358 0.476 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.871 17.961 -1.353 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -33.617 19.211 -0.330 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -31.882 18.848 -0.168 1.00 0.00 H new ATOM 109 N CYS A 8 -30.705 16.377 3.076 1.00 0.00 N ATOM 110 CA CYS A 8 -29.580 15.480 2.870 1.00 0.00 C ATOM 111 C CYS A 8 -29.667 14.355 3.904 1.00 0.00 C ATOM 112 O CYS A 8 -29.230 13.235 3.646 1.00 0.00 O ATOM 113 CB CYS A 8 -28.244 16.221 2.944 1.00 0.00 C ATOM 114 SG CYS A 8 -28.013 17.246 1.446 1.00 0.00 S ATOM 0 H CYS A 8 -30.449 17.347 3.261 1.00 0.00 H new ATOM 0 HA CYS A 8 -29.629 15.055 1.867 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -28.217 16.851 3.833 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -27.427 15.506 3.035 1.00 0.00 H new ATOM 0 HG CYS A 8 -26.876 17.873 1.520 1.00 0.00 H new ATOM 120 N ALA A 9 -30.235 14.693 5.052 1.00 0.00 N ATOM 121 CA ALA A 9 -30.385 13.726 6.126 1.00 0.00 C ATOM 122 C ALA A 9 -31.786 13.115 6.064 1.00 0.00 C ATOM 123 O ALA A 9 -32.409 12.876 7.098 1.00 0.00 O ATOM 124 CB ALA A 9 -30.103 14.405 7.468 1.00 0.00 C ATOM 0 H ALA A 9 -30.597 15.623 5.262 1.00 0.00 H new ATOM 0 HA ALA A 9 -29.666 12.914 6.015 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -30.216 13.679 8.274 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -29.086 14.796 7.471 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -30.807 15.224 7.616 1.00 0.00 H new ATOM 130 N ILE A 10 -32.241 12.880 4.842 1.00 0.00 N ATOM 131 CA ILE A 10 -33.558 12.301 4.633 1.00 0.00 C ATOM 132 C ILE A 10 -33.493 11.304 3.475 1.00 0.00 C ATOM 133 O ILE A 10 -33.966 10.175 3.596 1.00 0.00 O ATOM 134 CB ILE A 10 -34.602 13.403 4.438 1.00 0.00 C ATOM 135 CG1 ILE A 10 -35.029 13.998 5.781 1.00 0.00 C ATOM 136 CG2 ILE A 10 -35.797 12.889 3.633 1.00 0.00 C ATOM 137 CD1 ILE A 10 -35.794 15.307 5.582 1.00 0.00 C ATOM 0 H ILE A 10 -31.722 13.080 3.987 1.00 0.00 H new ATOM 0 HA ILE A 10 -33.875 11.745 5.515 1.00 0.00 H new ATOM 0 HB ILE A 10 -34.146 14.207 3.860 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -35.655 13.284 6.316 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -34.150 14.177 6.400 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -36.524 13.691 3.509 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -35.458 12.552 2.654 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -36.262 12.057 4.162 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -36.086 15.709 6.552 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -35.157 16.026 5.068 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -36.686 15.120 4.984 1.00 0.00 H new ATOM 149 N SER A 11 -32.904 11.756 2.378 1.00 0.00 N ATOM 150 CA SER A 11 -32.771 10.917 1.199 1.00 0.00 C ATOM 151 C SER A 11 -31.777 9.786 1.471 1.00 0.00 C ATOM 152 O SER A 11 -32.030 8.635 1.119 1.00 0.00 O ATOM 153 CB SER A 11 -32.323 11.737 -0.013 1.00 0.00 C ATOM 154 OG SER A 11 -32.747 11.150 -1.240 1.00 0.00 O ATOM 0 H SER A 11 -32.513 12.693 2.281 1.00 0.00 H new ATOM 0 HA SER A 11 -33.747 10.488 0.973 1.00 0.00 H new ATOM 0 HB2 SER A 11 -32.725 12.747 0.064 1.00 0.00 H new ATOM 0 HB3 SER A 11 -31.237 11.825 -0.010 1.00 0.00 H new ATOM 0 HG SER A 11 -32.443 11.703 -1.990 1.00 0.00 H new ATOM 160 N LEU A 12 -30.668 10.153 2.095 1.00 0.00 N ATOM 161 CA LEU A 12 -29.635 9.183 2.418 1.00 0.00 C ATOM 162 C LEU A 12 -30.223 8.102 3.328 1.00 0.00 C ATOM 163 O LEU A 12 -30.011 6.912 3.101 1.00 0.00 O ATOM 164 CB LEU A 12 -28.409 9.883 3.009 1.00 0.00 C ATOM 165 CG LEU A 12 -27.618 10.774 2.048 1.00 0.00 C ATOM 166 CD1 LEU A 12 -26.660 11.689 2.813 1.00 0.00 C ATOM 167 CD2 LEU A 12 -26.892 9.936 0.995 1.00 0.00 C ATOM 0 H LEU A 12 -30.462 11.109 2.386 1.00 0.00 H new ATOM 0 HA LEU A 12 -29.285 8.684 1.514 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -28.734 10.491 3.853 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -27.736 9.122 3.405 1.00 0.00 H new ATOM 0 HG LEU A 12 -28.322 11.415 1.518 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -26.110 12.312 2.107 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -27.228 12.325 3.492 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -25.958 11.083 3.386 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -26.338 10.594 0.325 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -26.200 9.253 1.487 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -27.620 9.363 0.421 1.00 0.00 H new ATOM 179 N ASP A 13 -30.951 8.555 4.338 1.00 0.00 N ATOM 180 CA ASP A 13 -31.571 7.642 5.282 1.00 0.00 C ATOM 181 C ASP A 13 -32.169 6.457 4.521 1.00 0.00 C ATOM 182 O ASP A 13 -31.816 5.307 4.778 1.00 0.00 O ATOM 183 CB ASP A 13 -32.702 8.328 6.051 1.00 0.00 C ATOM 184 CG ASP A 13 -32.641 8.166 7.571 1.00 0.00 C ATOM 185 OD1 ASP A 13 -31.506 8.138 8.094 1.00 0.00 O ATOM 186 OD2 ASP A 13 -33.731 8.073 8.176 1.00 0.00 O ATOM 0 H ASP A 13 -31.125 9.543 4.523 1.00 0.00 H new ATOM 0 HA ASP A 13 -30.805 7.313 5.984 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -32.690 9.392 5.813 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -33.654 7.933 5.696 1.00 0.00 H new ATOM 191 N ARG A 14 -33.065 6.778 3.599 1.00 0.00 N ATOM 192 CA ARG A 14 -33.715 5.754 2.799 1.00 0.00 C ATOM 193 C ARG A 14 -32.707 4.677 2.394 1.00 0.00 C ATOM 194 O ARG A 14 -32.991 3.485 2.499 1.00 0.00 O ATOM 195 CB ARG A 14 -34.343 6.355 1.540 1.00 0.00 C ATOM 196 CG ARG A 14 -35.870 6.278 1.598 1.00 0.00 C ATOM 197 CD ARG A 14 -36.457 5.995 0.214 1.00 0.00 C ATOM 198 NE ARG A 14 -36.760 4.553 0.077 1.00 0.00 N ATOM 199 CZ ARG A 14 -37.902 3.983 0.485 1.00 0.00 C ATOM 200 NH1 ARG A 14 -38.857 4.730 1.056 1.00 0.00 N ATOM 201 NH2 ARG A 14 -38.090 2.667 0.321 1.00 0.00 N ATOM 0 H ARG A 14 -33.356 7.733 3.388 1.00 0.00 H new ATOM 0 HA ARG A 14 -34.503 5.309 3.407 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -34.032 7.394 1.435 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -33.982 5.823 0.660 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -36.172 5.494 2.292 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -36.271 7.216 1.982 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -37.364 6.581 0.068 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -35.752 6.302 -0.559 1.00 0.00 H new ATOM 0 HE ARG A 14 -36.055 3.955 -0.355 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -38.715 5.732 1.180 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -39.726 4.296 1.367 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -37.364 2.098 -0.115 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -38.959 2.233 0.632 1.00 0.00 H new ATOM 215 N TYR A 15 -31.550 5.136 1.938 1.00 0.00 N ATOM 216 CA TYR A 15 -30.498 4.227 1.517 1.00 0.00 C ATOM 217 C TYR A 15 -29.525 3.945 2.663 1.00 0.00 C ATOM 218 O TYR A 15 -28.310 4.021 2.484 1.00 0.00 O ATOM 219 CB TYR A 15 -29.749 4.942 0.391 1.00 0.00 C ATOM 220 CG TYR A 15 -30.659 5.512 -0.699 1.00 0.00 C ATOM 221 CD1 TYR A 15 -31.249 4.666 -1.617 1.00 0.00 C ATOM 222 CD2 TYR A 15 -30.890 6.870 -0.764 1.00 0.00 C ATOM 223 CE1 TYR A 15 -32.106 5.203 -2.642 1.00 0.00 C ATOM 224 CE2 TYR A 15 -31.747 7.407 -1.790 1.00 0.00 C ATOM 225 CZ TYR A 15 -32.312 6.546 -2.678 1.00 0.00 C ATOM 226 OH TYR A 15 -33.122 7.053 -3.647 1.00 0.00 O ATOM 0 H TYR A 15 -31.319 6.126 1.851 1.00 0.00 H new ATOM 0 HA TYR A 15 -30.919 3.273 1.199 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -29.160 5.753 0.819 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -29.047 4.244 -0.065 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -31.068 3.603 -1.566 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -30.428 7.531 -0.046 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -32.575 4.553 -3.366 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -31.936 8.468 -1.852 1.00 0.00 H new ATOM 0 HH TYR A 15 -33.178 8.027 -3.550 1.00 0.00 H new ATOM 236 N TRP A 16 -30.095 3.625 3.816 1.00 0.00 N ATOM 237 CA TRP A 16 -29.292 3.332 4.991 1.00 0.00 C ATOM 238 C TRP A 16 -29.463 1.848 5.322 1.00 0.00 C ATOM 239 O TRP A 16 -28.494 1.091 5.315 1.00 0.00 O ATOM 240 CB TRP A 16 -29.668 4.251 6.155 1.00 0.00 C ATOM 241 CG TRP A 16 -28.925 3.944 7.456 1.00 0.00 C ATOM 242 CD1 TRP A 16 -29.447 3.675 8.661 1.00 0.00 C ATOM 243 CD2 TRP A 16 -27.494 3.884 7.635 1.00 0.00 C ATOM 244 NE1 TRP A 16 -28.461 3.448 9.600 1.00 0.00 N ATOM 245 CE2 TRP A 16 -27.236 3.578 8.956 1.00 0.00 C ATOM 246 CE3 TRP A 16 -26.452 4.081 6.712 1.00 0.00 C ATOM 247 CZ2 TRP A 16 -25.942 3.443 9.473 1.00 0.00 C ATOM 248 CZ3 TRP A 16 -25.165 3.942 7.244 1.00 0.00 C ATOM 249 CH2 TRP A 16 -24.888 3.635 8.571 1.00 0.00 C ATOM 0 H TRP A 16 -31.103 3.562 3.961 1.00 0.00 H new ATOM 0 HA TRP A 16 -28.237 3.526 4.796 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -29.467 5.283 5.869 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -30.740 4.173 6.334 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -30.506 3.640 8.871 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -28.605 3.226 10.585 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -26.631 4.321 5.674 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -25.766 3.204 10.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -24.328 4.083 6.576 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -23.865 3.545 8.905 1.00 0.00 H new ATOM 260 N SER A 17 -30.704 1.477 5.605 1.00 0.00 N ATOM 261 CA SER A 17 -31.014 0.097 5.938 1.00 0.00 C ATOM 262 C SER A 17 -30.539 -0.831 4.818 1.00 0.00 C ATOM 263 O SER A 17 -29.800 -1.782 5.066 1.00 0.00 O ATOM 264 CB SER A 17 -32.513 -0.087 6.180 1.00 0.00 C ATOM 265 OG SER A 17 -32.787 -1.227 6.990 1.00 0.00 O ATOM 0 H SER A 17 -31.506 2.108 5.610 1.00 0.00 H new ATOM 0 HA SER A 17 -30.491 -0.159 6.859 1.00 0.00 H new ATOM 0 HB2 SER A 17 -32.915 0.805 6.661 1.00 0.00 H new ATOM 0 HB3 SER A 17 -33.025 -0.191 5.223 1.00 0.00 H new ATOM 0 HG SER A 17 -33.754 -1.309 7.123 1.00 0.00 H new ATOM 271 N ILE A 18 -30.984 -0.523 3.608 1.00 0.00 N ATOM 272 CA ILE A 18 -30.614 -1.317 2.450 1.00 0.00 C ATOM 273 C ILE A 18 -29.137 -1.702 2.551 1.00 0.00 C ATOM 274 O ILE A 18 -28.802 -2.885 2.594 1.00 0.00 O ATOM 275 CB ILE A 18 -30.969 -0.578 1.158 1.00 0.00 C ATOM 276 CG1 ILE A 18 -32.486 -0.482 0.980 1.00 0.00 C ATOM 277 CG2 ILE A 18 -30.291 -1.228 -0.050 1.00 0.00 C ATOM 278 CD1 ILE A 18 -32.908 0.948 0.638 1.00 0.00 C ATOM 0 H ILE A 18 -31.598 0.266 3.405 1.00 0.00 H new ATOM 0 HA ILE A 18 -31.185 -2.245 2.427 1.00 0.00 H new ATOM 0 HB ILE A 18 -30.588 0.441 1.232 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -32.806 -1.159 0.188 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -32.984 -0.803 1.895 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -30.560 -0.683 -0.955 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -29.209 -1.201 0.082 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -30.620 -2.263 -0.138 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -33.990 0.989 0.517 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -32.608 1.618 1.443 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -32.427 1.257 -0.290 1.00 0.00 H new ATOM 290 N THR A 19 -28.293 -0.682 2.587 1.00 0.00 N ATOM 291 CA THR A 19 -26.860 -0.898 2.683 1.00 0.00 C ATOM 292 C THR A 19 -26.524 -1.691 3.948 1.00 0.00 C ATOM 293 O THR A 19 -25.741 -2.639 3.902 1.00 0.00 O ATOM 294 CB THR A 19 -26.170 0.466 2.620 1.00 0.00 C ATOM 295 OG1 THR A 19 -26.246 0.830 1.245 1.00 0.00 O ATOM 296 CG2 THR A 19 -24.668 0.376 2.899 1.00 0.00 C ATOM 0 H THR A 19 -28.575 0.298 2.551 1.00 0.00 H new ATOM 0 HA THR A 19 -26.495 -1.501 1.852 1.00 0.00 H new ATOM 0 HB THR A 19 -26.633 1.141 3.340 1.00 0.00 H new ATOM 0 HG1 THR A 19 -25.823 1.704 1.114 1.00 0.00 H new ATOM 0 HG21 THR A 19 -24.227 1.371 2.842 1.00 0.00 H new ATOM 0 HG22 THR A 19 -24.507 -0.036 3.895 1.00 0.00 H new ATOM 0 HG23 THR A 19 -24.199 -0.272 2.159 1.00 0.00 H new ATOM 304 N GLN A 20 -27.133 -1.275 5.048 1.00 0.00 N ATOM 305 CA GLN A 20 -26.909 -1.934 6.324 1.00 0.00 C ATOM 306 C GLN A 20 -27.761 -3.200 6.424 1.00 0.00 C ATOM 307 O GLN A 20 -28.548 -3.351 7.358 1.00 0.00 O ATOM 308 CB GLN A 20 -27.196 -0.986 7.489 1.00 0.00 C ATOM 309 CG GLN A 20 -26.930 -1.670 8.831 1.00 0.00 C ATOM 310 CD GLN A 20 -25.892 -0.895 9.646 1.00 0.00 C ATOM 311 OE1 GLN A 20 -26.151 0.176 10.170 1.00 0.00 O ATOM 312 NE2 GLN A 20 -24.707 -1.494 9.724 1.00 0.00 N ATOM 0 H GLN A 20 -27.782 -0.489 5.083 1.00 0.00 H new ATOM 0 HA GLN A 20 -25.859 -2.221 6.383 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -26.573 -0.096 7.400 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -28.233 -0.654 7.445 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -27.859 -1.744 9.396 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -26.578 -2.688 8.661 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -24.557 -2.391 9.261 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -23.948 -1.057 10.246 1.00 0.00 H new ATOM 321 N ALA A 21 -27.577 -4.078 5.449 1.00 0.00 N ATOM 322 CA ALA A 21 -28.319 -5.327 5.416 1.00 0.00 C ATOM 323 C ALA A 21 -27.715 -6.247 4.353 1.00 0.00 C ATOM 324 O ALA A 21 -27.499 -7.432 4.603 1.00 0.00 O ATOM 325 CB ALA A 21 -29.799 -5.034 5.161 1.00 0.00 C ATOM 0 H ALA A 21 -26.925 -3.949 4.676 1.00 0.00 H new ATOM 0 HA ALA A 21 -28.248 -5.841 6.375 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -30.356 -5.970 5.136 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -30.188 -4.402 5.959 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -29.909 -4.521 4.206 1.00 0.00 H new ATOM 331 N ILE A 22 -27.459 -5.666 3.190 1.00 0.00 N ATOM 332 CA ILE A 22 -26.884 -6.419 2.089 1.00 0.00 C ATOM 333 C ILE A 22 -25.450 -6.819 2.444 1.00 0.00 C ATOM 334 O ILE A 22 -25.133 -8.005 2.517 1.00 0.00 O ATOM 335 CB ILE A 22 -26.996 -5.629 0.783 1.00 0.00 C ATOM 336 CG1 ILE A 22 -28.453 -5.529 0.327 1.00 0.00 C ATOM 337 CG2 ILE A 22 -26.096 -6.228 -0.299 1.00 0.00 C ATOM 338 CD1 ILE A 22 -28.633 -4.399 -0.689 1.00 0.00 C ATOM 0 H ILE A 22 -27.639 -4.683 2.987 1.00 0.00 H new ATOM 0 HA ILE A 22 -27.442 -7.341 1.926 1.00 0.00 H new ATOM 0 HB ILE A 22 -26.645 -4.613 0.966 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -28.765 -6.475 -0.116 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -29.096 -5.354 1.189 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -26.195 -5.648 -1.217 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -25.059 -6.204 0.036 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -26.392 -7.260 -0.489 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -29.677 -4.349 -0.997 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -28.343 -3.452 -0.235 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -28.007 -4.590 -1.560 1.00 0.00 H new ATOM 350 N GLU A 23 -24.622 -5.807 2.654 1.00 0.00 N ATOM 351 CA GLU A 23 -23.230 -6.038 3.000 1.00 0.00 C ATOM 352 C GLU A 23 -23.130 -6.995 4.190 1.00 0.00 C ATOM 353 O GLU A 23 -22.095 -7.626 4.398 1.00 0.00 O ATOM 354 CB GLU A 23 -22.511 -4.720 3.295 1.00 0.00 C ATOM 355 CG GLU A 23 -21.001 -4.932 3.411 1.00 0.00 C ATOM 356 CD GLU A 23 -20.453 -4.285 4.684 1.00 0.00 C ATOM 357 OE1 GLU A 23 -20.616 -4.910 5.755 1.00 0.00 O ATOM 358 OE2 GLU A 23 -19.883 -3.179 4.559 1.00 0.00 O ATOM 0 H GLU A 23 -24.888 -4.824 2.591 1.00 0.00 H new ATOM 0 HA GLU A 23 -22.736 -6.499 2.145 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -22.721 -4.002 2.502 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -22.894 -4.293 4.222 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -20.779 -5.999 3.417 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -20.503 -4.508 2.539 1.00 0.00 H new ATOM 365 N TYR A 24 -24.220 -7.071 4.940 1.00 0.00 N ATOM 366 CA TYR A 24 -24.268 -7.940 6.104 1.00 0.00 C ATOM 367 C TYR A 24 -24.056 -9.402 5.705 1.00 0.00 C ATOM 368 O TYR A 24 -23.427 -10.163 6.438 1.00 0.00 O ATOM 369 CB TYR A 24 -25.672 -7.781 6.690 1.00 0.00 C ATOM 370 CG TYR A 24 -25.736 -7.959 8.208 1.00 0.00 C ATOM 371 CD1 TYR A 24 -25.468 -6.890 9.040 1.00 0.00 C ATOM 372 CD2 TYR A 24 -26.062 -9.187 8.746 1.00 0.00 C ATOM 373 CE1 TYR A 24 -25.528 -7.057 10.469 1.00 0.00 C ATOM 374 CE2 TYR A 24 -26.122 -9.354 10.175 1.00 0.00 C ATOM 375 CZ TYR A 24 -25.852 -8.281 10.966 1.00 0.00 C ATOM 376 OH TYR A 24 -25.909 -8.439 12.316 1.00 0.00 O ATOM 0 H TYR A 24 -25.076 -6.545 4.764 1.00 0.00 H new ATOM 0 HA TYR A 24 -23.486 -7.674 6.815 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -26.052 -6.792 6.434 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -26.335 -8.508 6.221 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -25.213 -5.929 8.619 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -26.272 -10.023 8.095 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -25.320 -6.229 11.131 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -26.376 -10.310 10.609 1.00 0.00 H new ATOM 0 HH TYR A 24 -26.153 -9.364 12.527 1.00 0.00 H new ATOM 386 N ASN A 25 -24.595 -9.750 4.546 1.00 0.00 N ATOM 387 CA ASN A 25 -24.473 -11.107 4.042 1.00 0.00 C ATOM 388 C ASN A 25 -24.341 -11.070 2.518 1.00 0.00 C ATOM 389 O ASN A 25 -25.324 -11.253 1.801 1.00 0.00 O ATOM 390 CB ASN A 25 -25.710 -11.937 4.389 1.00 0.00 C ATOM 391 CG ASN A 25 -25.399 -12.949 5.494 1.00 0.00 C ATOM 392 OD1 ASN A 25 -25.052 -14.092 5.245 1.00 0.00 O ATOM 393 ND2 ASN A 25 -25.543 -12.467 6.725 1.00 0.00 N ATOM 0 H ASN A 25 -25.117 -9.116 3.942 1.00 0.00 H new ATOM 0 HA ASN A 25 -23.595 -11.560 4.502 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -26.516 -11.278 4.711 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -26.062 -12.460 3.500 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -25.360 -13.064 7.531 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -25.837 -11.500 6.863 1.00 0.00 H new ATOM 400 N LEU A 26 -23.118 -10.832 2.067 1.00 0.00 N ATOM 401 CA LEU A 26 -22.845 -10.769 0.641 1.00 0.00 C ATOM 402 C LEU A 26 -21.749 -11.778 0.291 1.00 0.00 C ATOM 403 O LEU A 26 -21.953 -12.657 -0.544 1.00 0.00 O ATOM 404 CB LEU A 26 -22.518 -9.335 0.221 1.00 0.00 C ATOM 405 CG LEU A 26 -21.906 -9.167 -1.171 1.00 0.00 C ATOM 406 CD1 LEU A 26 -22.691 -8.144 -1.995 1.00 0.00 C ATOM 407 CD2 LEU A 26 -20.421 -8.810 -1.079 1.00 0.00 C ATOM 0 H LEU A 26 -22.305 -10.680 2.664 1.00 0.00 H new ATOM 0 HA LEU A 26 -23.731 -11.049 0.071 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -23.434 -8.746 0.267 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -21.830 -8.911 0.952 1.00 0.00 H new ATOM 0 HG LEU A 26 -21.975 -10.122 -1.691 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -22.235 -8.043 -2.980 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -23.722 -8.480 -2.105 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -22.675 -7.179 -1.488 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -20.011 -8.696 -2.083 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -20.305 -7.875 -0.532 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -19.887 -9.604 -0.557 1.00 0.00 H new ATOM 419 N LYS A 27 -20.609 -11.617 0.948 1.00 0.00 N ATOM 420 CA LYS A 27 -19.481 -12.502 0.716 1.00 0.00 C ATOM 421 C LYS A 27 -19.170 -13.272 2.001 1.00 0.00 C ATOM 422 O LYS A 27 -18.081 -13.143 2.559 1.00 0.00 O ATOM 423 CB LYS A 27 -18.288 -11.718 0.166 1.00 0.00 C ATOM 424 CG LYS A 27 -17.806 -10.674 1.175 1.00 0.00 C ATOM 425 CD LYS A 27 -16.279 -10.672 1.275 1.00 0.00 C ATOM 426 CE LYS A 27 -15.802 -9.711 2.365 1.00 0.00 C ATOM 427 NZ LYS A 27 -14.365 -9.923 2.651 1.00 0.00 N ATOM 0 H LYS A 27 -20.443 -10.887 1.641 1.00 0.00 H new ATOM 0 HA LYS A 27 -19.727 -13.240 -0.048 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -17.475 -12.404 -0.069 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -18.570 -11.226 -0.765 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -18.156 -9.686 0.876 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -18.238 -10.883 2.154 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -15.924 -11.679 1.493 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -15.849 -10.383 0.316 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -15.968 -8.681 2.048 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -16.386 -9.863 3.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -14.058 -9.262 3.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -14.216 -10.900 2.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -13.811 -9.755 1.787 1.00 0.00 H new