USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 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+ 175:sc=0.000509 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc=0.000909 USER MOD Single : A 2 SER OG : rot -45:sc= 0.525 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.0026) 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= -0.224 K(o=-0.22,f=-2.2!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0117 X(o=-0.012,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -26.998 25.692 6.401 1.00 0.00 N ATOM 2 CA THR A 1 -25.963 24.737 6.757 1.00 0.00 C ATOM 3 C THR A 1 -26.583 23.489 7.390 1.00 0.00 C ATOM 4 O THR A 1 -26.359 22.375 6.920 1.00 0.00 O ATOM 5 CB THR A 1 -24.959 25.446 7.669 1.00 0.00 C ATOM 6 OG1 THR A 1 -24.301 26.370 6.808 1.00 0.00 O ATOM 7 CG2 THR A 1 -23.840 24.516 8.143 1.00 0.00 C ATOM 0 H1 THR A 1 -26.558 26.567 6.051 1.00 0.00 H new ATOM 0 H2 THR A 1 -27.603 25.288 5.658 1.00 0.00 H new ATOM 0 H3 THR A 1 -27.576 25.906 7.239 1.00 0.00 H new ATOM 0 HA THR A 1 -25.430 24.384 5.874 1.00 0.00 H new ATOM 0 HB THR A 1 -25.481 25.856 8.534 1.00 0.00 H new ATOM 0 HG1 THR A 1 -23.633 26.874 7.318 1.00 0.00 H new ATOM 0 HG21 THR A 1 -23.156 25.069 8.787 1.00 0.00 H new ATOM 0 HG22 THR A 1 -24.270 23.684 8.700 1.00 0.00 H new ATOM 0 HG23 THR A 1 -23.296 24.132 7.280 1.00 0.00 H new ATOM 15 N SER A 2 -27.350 23.719 8.445 1.00 0.00 N ATOM 16 CA SER A 2 -28.004 22.628 9.146 1.00 0.00 C ATOM 17 C SER A 2 -29.386 22.371 8.543 1.00 0.00 C ATOM 18 O SER A 2 -30.210 21.679 9.140 1.00 0.00 O ATOM 19 CB SER A 2 -28.126 22.928 10.642 1.00 0.00 C ATOM 20 OG SER A 2 -28.582 21.797 11.378 1.00 0.00 O ATOM 0 H SER A 2 -27.533 24.645 8.831 1.00 0.00 H new ATOM 0 HA SER A 2 -27.392 21.733 9.031 1.00 0.00 H new ATOM 0 HB2 SER A 2 -27.157 23.245 11.028 1.00 0.00 H new ATOM 0 HB3 SER A 2 -28.816 23.759 10.790 1.00 0.00 H new ATOM 0 HG SER A 2 -29.332 21.380 10.905 1.00 0.00 H new ATOM 26 N SER A 3 -29.598 22.942 7.366 1.00 0.00 N ATOM 27 CA SER A 3 -30.866 22.784 6.675 1.00 0.00 C ATOM 28 C SER A 3 -30.709 21.804 5.510 1.00 0.00 C ATOM 29 O SER A 3 -31.665 21.131 5.128 1.00 0.00 O ATOM 30 CB SER A 3 -31.390 24.130 6.169 1.00 0.00 C ATOM 31 OG SER A 3 -32.773 24.072 5.830 1.00 0.00 O ATOM 0 H SER A 3 -28.913 23.515 6.874 1.00 0.00 H new ATOM 0 HA SER A 3 -31.593 22.385 7.382 1.00 0.00 H new ATOM 0 HB2 SER A 3 -31.236 24.890 6.935 1.00 0.00 H new ATOM 0 HB3 SER A 3 -30.815 24.437 5.295 1.00 0.00 H new ATOM 0 HG SER A 3 -33.069 24.951 5.513 1.00 0.00 H new ATOM 37 N ILE A 4 -29.496 21.756 4.979 1.00 0.00 N ATOM 38 CA ILE A 4 -29.202 20.870 3.866 1.00 0.00 C ATOM 39 C ILE A 4 -29.064 19.437 4.383 1.00 0.00 C ATOM 40 O ILE A 4 -29.820 18.553 3.982 1.00 0.00 O ATOM 41 CB ILE A 4 -27.976 21.366 3.096 1.00 0.00 C ATOM 42 CG1 ILE A 4 -28.252 22.720 2.439 1.00 0.00 C ATOM 43 CG2 ILE A 4 -27.505 20.321 2.082 1.00 0.00 C ATOM 44 CD1 ILE A 4 -29.363 22.605 1.393 1.00 0.00 C ATOM 0 H ILE A 4 -28.706 22.316 5.299 1.00 0.00 H new ATOM 0 HA ILE A 4 -30.023 20.873 3.149 1.00 0.00 H new ATOM 0 HB ILE A 4 -27.163 21.513 3.807 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -28.538 23.446 3.200 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -27.342 23.092 1.969 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -26.633 20.699 1.549 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -27.241 19.401 2.604 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -28.305 20.118 1.371 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -29.540 23.581 0.941 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -29.064 21.896 0.621 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -30.278 22.256 1.871 1.00 0.00 H new ATOM 56 N VAL A 5 -28.095 19.251 5.266 1.00 0.00 N ATOM 57 CA VAL A 5 -27.849 17.939 5.843 1.00 0.00 C ATOM 58 C VAL A 5 -29.186 17.267 6.158 1.00 0.00 C ATOM 59 O VAL A 5 -29.481 16.191 5.638 1.00 0.00 O ATOM 60 CB VAL A 5 -26.941 18.068 7.068 1.00 0.00 C ATOM 61 CG1 VAL A 5 -26.844 16.740 7.820 1.00 0.00 C ATOM 62 CG2 VAL A 5 -25.553 18.576 6.671 1.00 0.00 C ATOM 0 H VAL A 5 -27.470 19.986 5.597 1.00 0.00 H new ATOM 0 HA VAL A 5 -27.324 17.301 5.132 1.00 0.00 H new ATOM 0 HB VAL A 5 -27.387 18.802 7.740 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -26.193 16.859 8.686 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -27.837 16.436 8.151 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -26.433 15.977 7.159 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -24.928 18.659 7.560 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -25.097 17.877 5.970 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -25.645 19.555 6.200 1.00 0.00 H new ATOM 72 N HIS A 6 -29.959 17.927 7.007 1.00 0.00 N ATOM 73 CA HIS A 6 -31.258 17.406 7.397 1.00 0.00 C ATOM 74 C HIS A 6 -31.964 16.818 6.174 1.00 0.00 C ATOM 75 O HIS A 6 -32.282 15.630 6.148 1.00 0.00 O ATOM 76 CB HIS A 6 -32.088 18.484 8.098 1.00 0.00 C ATOM 77 CG HIS A 6 -33.505 18.065 8.406 1.00 0.00 C ATOM 78 ND1 HIS A 6 -34.609 18.784 7.980 1.00 0.00 N ATOM 79 CD2 HIS A 6 -33.987 16.995 9.100 1.00 0.00 C ATOM 80 CE1 HIS A 6 -35.700 18.165 8.405 1.00 0.00 C ATOM 81 NE2 HIS A 6 -35.313 17.057 9.100 1.00 0.00 N ATOM 0 H HIS A 6 -29.711 18.818 7.436 1.00 0.00 H new ATOM 0 HA HIS A 6 -31.128 16.601 8.120 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -31.592 18.762 9.028 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -32.112 19.375 7.470 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -33.391 16.227 9.570 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -36.718 18.482 8.232 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -35.939 16.387 9.546 1.00 0.00 H new ATOM 90 N LEU A 7 -32.187 17.676 5.189 1.00 0.00 N ATOM 91 CA LEU A 7 -32.848 17.255 3.966 1.00 0.00 C ATOM 92 C LEU A 7 -32.188 15.976 3.447 1.00 0.00 C ATOM 93 O LEU A 7 -32.839 14.939 3.333 1.00 0.00 O ATOM 94 CB LEU A 7 -32.864 18.396 2.946 1.00 0.00 C ATOM 95 CG LEU A 7 -34.036 18.400 1.962 1.00 0.00 C ATOM 96 CD1 LEU A 7 -34.550 19.821 1.727 1.00 0.00 C ATOM 97 CD2 LEU A 7 -33.656 17.704 0.654 1.00 0.00 C ATOM 0 H LEU A 7 -31.922 18.661 5.213 1.00 0.00 H new ATOM 0 HA LEU A 7 -33.894 17.017 4.161 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.868 19.342 3.488 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.936 18.359 2.375 1.00 0.00 H new ATOM 0 HG LEU A 7 -34.854 17.831 2.403 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -35.383 19.795 1.024 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -34.886 20.247 2.672 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.748 20.435 1.317 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -34.507 17.721 -0.028 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.814 18.224 0.197 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.376 16.671 0.860 1.00 0.00 H new ATOM 109 N CYS A 8 -30.902 16.092 3.146 1.00 0.00 N ATOM 110 CA CYS A 8 -30.147 14.958 2.643 1.00 0.00 C ATOM 111 C CYS A 8 -30.482 13.737 3.502 1.00 0.00 C ATOM 112 O CYS A 8 -30.431 12.605 3.024 1.00 0.00 O ATOM 113 CB CYS A 8 -28.644 15.245 2.621 1.00 0.00 C ATOM 114 SG CYS A 8 -28.116 15.690 0.926 1.00 0.00 S ATOM 0 H CYS A 8 -30.365 16.954 3.241 1.00 0.00 H new ATOM 0 HA CYS A 8 -30.429 14.761 1.609 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -28.411 16.058 3.309 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -28.093 14.369 2.964 1.00 0.00 H new ATOM 0 HG CYS A 8 -26.839 15.934 0.919 1.00 0.00 H new ATOM 120 N ALA A 9 -30.818 14.009 4.754 1.00 0.00 N ATOM 121 CA ALA A 9 -31.162 12.947 5.684 1.00 0.00 C ATOM 122 C ALA A 9 -32.625 12.549 5.478 1.00 0.00 C ATOM 123 O ALA A 9 -33.421 12.589 6.415 1.00 0.00 O ATOM 124 CB ALA A 9 -30.880 13.410 7.115 1.00 0.00 C ATOM 0 H ALA A 9 -30.859 14.950 5.146 1.00 0.00 H new ATOM 0 HA ALA A 9 -30.551 12.063 5.501 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -31.138 12.613 7.813 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -29.822 13.653 7.217 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -31.478 14.294 7.336 1.00 0.00 H new ATOM 130 N ILE A 10 -32.935 12.173 4.246 1.00 0.00 N ATOM 131 CA ILE A 10 -34.288 11.768 3.906 1.00 0.00 C ATOM 132 C ILE A 10 -34.239 10.753 2.762 1.00 0.00 C ATOM 133 O ILE A 10 -34.732 9.634 2.899 1.00 0.00 O ATOM 134 CB ILE A 10 -35.154 12.993 3.604 1.00 0.00 C ATOM 135 CG1 ILE A 10 -35.244 13.914 4.823 1.00 0.00 C ATOM 136 CG2 ILE A 10 -36.537 12.575 3.098 1.00 0.00 C ATOM 137 CD1 ILE A 10 -36.257 15.037 4.588 1.00 0.00 C ATOM 0 H ILE A 10 -32.272 12.140 3.471 1.00 0.00 H new ATOM 0 HA ILE A 10 -34.762 11.272 4.753 1.00 0.00 H new ATOM 0 HB ILE A 10 -34.677 13.561 2.805 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -35.534 13.335 5.700 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -34.264 14.342 5.033 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -37.133 13.464 2.891 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -36.429 11.990 2.185 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -37.036 11.973 3.858 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -36.302 15.677 5.469 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -35.951 15.628 3.725 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -37.241 14.606 4.402 1.00 0.00 H new ATOM 149 N SER A 11 -33.641 11.180 1.659 1.00 0.00 N ATOM 150 CA SER A 11 -33.521 10.322 0.493 1.00 0.00 C ATOM 151 C SER A 11 -32.511 9.206 0.765 1.00 0.00 C ATOM 152 O SER A 11 -32.738 8.055 0.396 1.00 0.00 O ATOM 153 CB SER A 11 -33.105 11.125 -0.741 1.00 0.00 C ATOM 154 OG SER A 11 -33.962 10.879 -1.853 1.00 0.00 O ATOM 0 H SER A 11 -33.235 12.109 1.549 1.00 0.00 H new ATOM 0 HA SER A 11 -34.497 9.879 0.293 1.00 0.00 H new ATOM 0 HB2 SER A 11 -33.117 12.188 -0.502 1.00 0.00 H new ATOM 0 HB3 SER A 11 -32.080 10.871 -1.010 1.00 0.00 H new ATOM 0 HG SER A 11 -33.664 11.411 -2.620 1.00 0.00 H new ATOM 160 N LEU A 12 -31.417 9.586 1.408 1.00 0.00 N ATOM 161 CA LEU A 12 -30.371 8.632 1.734 1.00 0.00 C ATOM 162 C LEU A 12 -30.924 7.587 2.706 1.00 0.00 C ATOM 163 O LEU A 12 -30.759 6.387 2.492 1.00 0.00 O ATOM 164 CB LEU A 12 -29.127 9.356 2.253 1.00 0.00 C ATOM 165 CG LEU A 12 -28.107 8.490 2.995 1.00 0.00 C ATOM 166 CD1 LEU A 12 -27.331 7.602 2.021 1.00 0.00 C ATOM 167 CD2 LEU A 12 -27.177 9.351 3.852 1.00 0.00 C ATOM 0 H LEU A 12 -31.232 10.542 1.712 1.00 0.00 H new ATOM 0 HA LEU A 12 -30.051 8.098 0.839 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -28.626 9.828 1.407 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -29.448 10.156 2.920 1.00 0.00 H new ATOM 0 HG LEU A 12 -28.648 7.829 3.672 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -26.613 6.997 2.574 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -28.025 6.949 1.492 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -26.801 8.227 1.302 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -26.462 8.711 4.369 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -26.641 10.053 3.214 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -27.765 9.903 4.585 1.00 0.00 H new ATOM 179 N ASP A 13 -31.570 8.081 3.752 1.00 0.00 N ATOM 180 CA ASP A 13 -32.149 7.206 4.756 1.00 0.00 C ATOM 181 C ASP A 13 -32.901 6.068 4.063 1.00 0.00 C ATOM 182 O ASP A 13 -32.700 4.898 4.385 1.00 0.00 O ATOM 183 CB ASP A 13 -33.144 7.962 5.639 1.00 0.00 C ATOM 184 CG ASP A 13 -33.061 7.636 7.131 1.00 0.00 C ATOM 185 OD1 ASP A 13 -32.252 6.748 7.475 1.00 0.00 O ATOM 186 OD2 ASP A 13 -33.810 8.283 7.896 1.00 0.00 O ATOM 0 H ASP A 13 -31.705 9.077 3.926 1.00 0.00 H new ATOM 0 HA ASP A 13 -31.338 6.821 5.375 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -32.984 9.032 5.507 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -34.154 7.745 5.291 1.00 0.00 H new ATOM 191 N ARG A 14 -33.753 6.452 3.123 1.00 0.00 N ATOM 192 CA ARG A 14 -34.537 5.479 2.381 1.00 0.00 C ATOM 193 C ARG A 14 -33.628 4.384 1.817 1.00 0.00 C ATOM 194 O ARG A 14 -33.959 3.202 1.885 1.00 0.00 O ATOM 195 CB ARG A 14 -35.296 6.144 1.232 1.00 0.00 C ATOM 196 CG ARG A 14 -36.484 5.287 0.791 1.00 0.00 C ATOM 197 CD ARG A 14 -37.057 5.785 -0.538 1.00 0.00 C ATOM 198 NE ARG A 14 -38.200 6.691 -0.289 1.00 0.00 N ATOM 199 CZ ARG A 14 -38.078 8.001 -0.034 1.00 0.00 C ATOM 200 NH1 ARG A 14 -36.864 8.566 0.008 1.00 0.00 N ATOM 201 NH2 ARG A 14 -39.171 8.746 0.180 1.00 0.00 N ATOM 0 H ARG A 14 -33.917 7.423 2.858 1.00 0.00 H new ATOM 0 HA ARG A 14 -35.258 5.039 3.070 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -35.648 7.127 1.545 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -34.623 6.300 0.389 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -36.170 4.248 0.689 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -37.259 5.312 1.557 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -36.285 6.307 -1.103 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -37.379 4.939 -1.145 1.00 0.00 H new ATOM 0 HE ARG A 14 -39.139 6.294 -0.313 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -36.032 7.999 -0.154 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -36.772 9.563 0.202 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -40.095 8.316 0.149 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -39.079 9.743 0.374 1.00 0.00 H new ATOM 215 N TYR A 15 -32.501 4.818 1.273 1.00 0.00 N ATOM 216 CA TYR A 15 -31.542 3.890 0.697 1.00 0.00 C ATOM 217 C TYR A 15 -30.334 3.708 1.618 1.00 0.00 C ATOM 218 O TYR A 15 -29.198 3.639 1.152 1.00 0.00 O ATOM 219 CB TYR A 15 -31.077 4.524 -0.615 1.00 0.00 C ATOM 220 CG TYR A 15 -32.202 5.165 -1.430 1.00 0.00 C ATOM 221 CD1 TYR A 15 -33.300 4.414 -1.799 1.00 0.00 C ATOM 222 CD2 TYR A 15 -32.119 6.493 -1.796 1.00 0.00 C ATOM 223 CE1 TYR A 15 -34.359 5.017 -2.566 1.00 0.00 C ATOM 224 CE2 TYR A 15 -33.179 7.095 -2.564 1.00 0.00 C ATOM 225 CZ TYR A 15 -34.246 6.328 -2.911 1.00 0.00 C ATOM 226 OH TYR A 15 -35.247 6.897 -3.635 1.00 0.00 O ATOM 0 H TYR A 15 -32.230 5.800 1.219 1.00 0.00 H new ATOM 0 HA TYR A 15 -31.997 2.911 0.550 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -30.325 5.282 -0.394 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -30.591 3.761 -1.223 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -33.365 3.375 -1.513 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -31.260 7.081 -1.507 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -35.224 4.441 -2.861 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -33.127 8.133 -2.858 1.00 0.00 H new ATOM 0 HH TYR A 15 -35.032 7.837 -3.808 1.00 0.00 H new ATOM 236 N TRP A 16 -30.620 3.636 2.910 1.00 0.00 N ATOM 237 CA TRP A 16 -29.572 3.463 3.901 1.00 0.00 C ATOM 238 C TRP A 16 -29.802 2.125 4.605 1.00 0.00 C ATOM 239 O TRP A 16 -28.984 1.213 4.497 1.00 0.00 O ATOM 240 CB TRP A 16 -29.530 4.648 4.867 1.00 0.00 C ATOM 241 CG TRP A 16 -28.892 4.326 6.220 1.00 0.00 C ATOM 242 CD1 TRP A 16 -29.502 4.159 7.401 1.00 0.00 C ATOM 243 CD2 TRP A 16 -27.485 4.138 6.484 1.00 0.00 C ATOM 244 NE1 TRP A 16 -28.595 3.878 8.403 1.00 0.00 N ATOM 245 CE2 TRP A 16 -27.330 3.865 7.827 1.00 0.00 C ATOM 246 CE3 TRP A 16 -26.381 4.197 5.616 1.00 0.00 C ATOM 247 CZ2 TRP A 16 -26.085 3.629 8.423 1.00 0.00 C ATOM 248 CZ3 TRP A 16 -25.144 3.959 6.226 1.00 0.00 C ATOM 249 CH2 TRP A 16 -24.971 3.682 7.578 1.00 0.00 C ATOM 0 H TRP A 16 -31.563 3.694 3.293 1.00 0.00 H new ATOM 0 HA TRP A 16 -28.592 3.441 3.425 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -28.977 5.464 4.401 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -30.547 5.005 5.032 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -30.569 4.235 7.550 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -28.813 3.711 9.385 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -26.479 4.409 4.562 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -25.990 3.418 9.478 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -24.262 3.993 5.603 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -23.981 3.509 7.974 1.00 0.00 H new ATOM 260 N SER A 17 -30.921 2.049 5.311 1.00 0.00 N ATOM 261 CA SER A 17 -31.270 0.838 6.034 1.00 0.00 C ATOM 262 C SER A 17 -30.925 -0.391 5.190 1.00 0.00 C ATOM 263 O SER A 17 -30.211 -1.282 5.648 1.00 0.00 O ATOM 264 CB SER A 17 -32.753 0.827 6.407 1.00 0.00 C ATOM 265 OG SER A 17 -32.956 0.499 7.779 1.00 0.00 O ATOM 0 H SER A 17 -31.598 2.807 5.398 1.00 0.00 H new ATOM 0 HA SER A 17 -30.692 0.811 6.958 1.00 0.00 H new ATOM 0 HB2 SER A 17 -33.186 1.806 6.200 1.00 0.00 H new ATOM 0 HB3 SER A 17 -33.279 0.107 5.780 1.00 0.00 H new ATOM 0 HG SER A 17 -33.916 0.504 7.978 1.00 0.00 H new ATOM 271 N ILE A 18 -31.450 -0.401 3.974 1.00 0.00 N ATOM 272 CA ILE A 18 -31.207 -1.506 3.062 1.00 0.00 C ATOM 273 C ILE A 18 -29.708 -1.813 3.028 1.00 0.00 C ATOM 274 O ILE A 18 -29.298 -2.949 3.259 1.00 0.00 O ATOM 275 CB ILE A 18 -31.805 -1.207 1.686 1.00 0.00 C ATOM 276 CG1 ILE A 18 -33.315 -0.977 1.783 1.00 0.00 C ATOM 277 CG2 ILE A 18 -31.456 -2.311 0.685 1.00 0.00 C ATOM 278 CD1 ILE A 18 -33.775 0.075 0.772 1.00 0.00 C ATOM 0 H ILE A 18 -32.043 0.339 3.599 1.00 0.00 H new ATOM 0 HA ILE A 18 -31.710 -2.407 3.413 1.00 0.00 H new ATOM 0 HB ILE A 18 -31.362 -0.283 1.314 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -33.842 -1.914 1.603 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -33.573 -0.655 2.792 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -31.893 -2.074 -0.285 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -30.373 -2.384 0.587 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -31.853 -3.262 1.039 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -34.852 0.220 0.862 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -33.265 1.018 0.970 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -33.537 -0.262 -0.237 1.00 0.00 H new ATOM 290 N THR A 19 -28.931 -0.779 2.737 1.00 0.00 N ATOM 291 CA THR A 19 -27.487 -0.924 2.669 1.00 0.00 C ATOM 292 C THR A 19 -26.952 -1.538 3.964 1.00 0.00 C ATOM 293 O THR A 19 -26.039 -2.363 3.933 1.00 0.00 O ATOM 294 CB THR A 19 -26.889 0.448 2.355 1.00 0.00 C ATOM 295 OG1 THR A 19 -27.270 0.692 1.003 1.00 0.00 O ATOM 296 CG2 THR A 19 -25.359 0.424 2.312 1.00 0.00 C ATOM 0 H THR A 19 -29.275 0.162 2.546 1.00 0.00 H new ATOM 0 HA THR A 19 -27.195 -1.611 1.875 1.00 0.00 H new ATOM 0 HB THR A 19 -27.220 1.168 3.103 1.00 0.00 H new ATOM 0 HG1 THR A 19 -26.924 1.564 0.718 1.00 0.00 H new ATOM 0 HG21 THR A 19 -24.986 1.423 2.085 1.00 0.00 H new ATOM 0 HG22 THR A 19 -24.973 0.103 3.279 1.00 0.00 H new ATOM 0 HG23 THR A 19 -25.028 -0.271 1.540 1.00 0.00 H new ATOM 304 N GLN A 20 -27.541 -1.113 5.072 1.00 0.00 N ATOM 305 CA GLN A 20 -27.135 -1.611 6.375 1.00 0.00 C ATOM 306 C GLN A 20 -27.723 -3.002 6.619 1.00 0.00 C ATOM 307 O GLN A 20 -28.413 -3.222 7.613 1.00 0.00 O ATOM 308 CB GLN A 20 -27.544 -0.640 7.484 1.00 0.00 C ATOM 309 CG GLN A 20 -26.881 -1.014 8.812 1.00 0.00 C ATOM 310 CD GLN A 20 -27.927 -1.206 9.912 1.00 0.00 C ATOM 311 OE1 GLN A 20 -29.068 -0.790 9.799 1.00 0.00 O ATOM 312 NE2 GLN A 20 -27.475 -1.859 10.979 1.00 0.00 N ATOM 0 H GLN A 20 -28.297 -0.429 5.094 1.00 0.00 H new ATOM 0 HA GLN A 20 -26.048 -1.691 6.389 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -27.262 0.375 7.206 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -28.628 -0.649 7.599 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -26.305 -1.931 8.689 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -26.179 -0.233 9.105 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -26.507 -2.180 11.008 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -28.096 -2.039 11.768 1.00 0.00 H new ATOM 321 N ALA A 21 -27.429 -3.904 5.694 1.00 0.00 N ATOM 322 CA ALA A 21 -27.920 -5.268 5.797 1.00 0.00 C ATOM 323 C ALA A 21 -27.228 -6.135 4.743 1.00 0.00 C ATOM 324 O ALA A 21 -26.562 -7.113 5.079 1.00 0.00 O ATOM 325 CB ALA A 21 -29.443 -5.274 5.648 1.00 0.00 C ATOM 0 H ALA A 21 -26.857 -3.717 4.870 1.00 0.00 H new ATOM 0 HA ALA A 21 -27.686 -5.688 6.775 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -29.812 -6.297 5.725 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -29.888 -4.667 6.436 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -29.715 -4.862 4.676 1.00 0.00 H new ATOM 331 N ILE A 22 -27.410 -5.746 3.490 1.00 0.00 N ATOM 332 CA ILE A 22 -26.811 -6.475 2.385 1.00 0.00 C ATOM 333 C ILE A 22 -25.289 -6.469 2.541 1.00 0.00 C ATOM 334 O ILE A 22 -24.706 -7.441 3.018 1.00 0.00 O ATOM 335 CB ILE A 22 -27.295 -5.914 1.047 1.00 0.00 C ATOM 336 CG1 ILE A 22 -28.792 -6.166 0.855 1.00 0.00 C ATOM 337 CG2 ILE A 22 -26.467 -6.469 -0.113 1.00 0.00 C ATOM 338 CD1 ILE A 22 -29.324 -5.414 -0.366 1.00 0.00 C ATOM 0 H ILE A 22 -27.964 -4.935 3.215 1.00 0.00 H new ATOM 0 HA ILE A 22 -27.129 -7.517 2.400 1.00 0.00 H new ATOM 0 HB ILE A 22 -27.149 -4.834 1.058 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -28.972 -7.234 0.735 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -29.335 -5.850 1.746 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -26.832 -6.054 -1.052 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -25.421 -6.194 0.023 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -26.557 -7.555 -0.137 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -30.390 -5.611 -0.479 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -29.165 -4.344 -0.232 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -28.797 -5.750 -1.259 1.00 0.00 H new ATOM 350 N GLU A 23 -24.689 -5.362 2.128 1.00 0.00 N ATOM 351 CA GLU A 23 -23.246 -5.216 2.215 1.00 0.00 C ATOM 352 C GLU A 23 -22.781 -5.400 3.661 1.00 0.00 C ATOM 353 O GLU A 23 -21.638 -5.785 3.905 1.00 0.00 O ATOM 354 CB GLU A 23 -22.798 -3.861 1.663 1.00 0.00 C ATOM 355 CG GLU A 23 -21.368 -3.935 1.125 1.00 0.00 C ATOM 356 CD GLU A 23 -21.086 -2.785 0.155 1.00 0.00 C ATOM 357 OE1 GLU A 23 -21.396 -2.964 -1.042 1.00 0.00 O ATOM 358 OE2 GLU A 23 -20.569 -1.753 0.634 1.00 0.00 O ATOM 0 H GLU A 23 -25.176 -4.558 1.732 1.00 0.00 H new ATOM 0 HA GLU A 23 -22.784 -5.991 1.604 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -23.474 -3.547 0.868 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -22.857 -3.107 2.448 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -20.661 -3.897 1.954 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -21.215 -4.888 0.619 1.00 0.00 H new ATOM 365 N TYR A 24 -23.690 -5.117 4.582 1.00 0.00 N ATOM 366 CA TYR A 24 -23.386 -5.246 5.997 1.00 0.00 C ATOM 367 C TYR A 24 -22.926 -6.666 6.332 1.00 0.00 C ATOM 368 O TYR A 24 -21.995 -6.853 7.114 1.00 0.00 O ATOM 369 CB TYR A 24 -24.694 -4.959 6.737 1.00 0.00 C ATOM 370 CG TYR A 24 -24.632 -5.233 8.241 1.00 0.00 C ATOM 371 CD1 TYR A 24 -24.042 -4.315 9.086 1.00 0.00 C ATOM 372 CD2 TYR A 24 -25.166 -6.398 8.753 1.00 0.00 C ATOM 373 CE1 TYR A 24 -23.983 -4.573 10.501 1.00 0.00 C ATOM 374 CE2 TYR A 24 -25.107 -6.656 10.169 1.00 0.00 C ATOM 375 CZ TYR A 24 -24.518 -5.730 10.973 1.00 0.00 C ATOM 376 OH TYR A 24 -24.463 -5.974 12.310 1.00 0.00 O ATOM 0 H TYR A 24 -24.637 -4.799 4.376 1.00 0.00 H new ATOM 0 HA TYR A 24 -22.586 -4.563 6.281 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -24.967 -3.916 6.579 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -25.487 -5.566 6.300 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -23.625 -3.403 8.686 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -25.628 -7.116 8.092 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -23.524 -3.863 11.173 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -25.521 -7.564 10.583 1.00 0.00 H new ATOM 0 HH TYR A 24 -24.885 -6.837 12.503 1.00 0.00 H new ATOM 386 N ASN A 25 -23.600 -7.631 5.723 1.00 0.00 N ATOM 387 CA ASN A 25 -23.272 -9.029 5.946 1.00 0.00 C ATOM 388 C ASN A 25 -23.079 -9.725 4.597 1.00 0.00 C ATOM 389 O ASN A 25 -23.768 -10.697 4.292 1.00 0.00 O ATOM 390 CB ASN A 25 -24.399 -9.747 6.691 1.00 0.00 C ATOM 391 CG ASN A 25 -23.842 -10.840 7.606 1.00 0.00 C ATOM 392 OD1 ASN A 25 -23.938 -12.024 7.330 1.00 0.00 O ATOM 393 ND2 ASN A 25 -23.256 -10.377 8.707 1.00 0.00 N ATOM 0 H ASN A 25 -24.372 -7.472 5.075 1.00 0.00 H new ATOM 0 HA ASN A 25 -22.361 -9.070 6.543 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -24.966 -9.027 7.282 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -25.092 -10.187 5.973 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -22.852 -11.027 9.382 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -23.210 -9.372 8.876 1.00 0.00 H new ATOM 400 N LEU A 26 -22.138 -9.200 3.826 1.00 0.00 N ATOM 401 CA LEU A 26 -21.846 -9.758 2.517 1.00 0.00 C ATOM 402 C LEU A 26 -20.742 -10.809 2.650 1.00 0.00 C ATOM 403 O LEU A 26 -21.002 -12.006 2.540 1.00 0.00 O ATOM 404 CB LEU A 26 -21.518 -8.645 1.520 1.00 0.00 C ATOM 405 CG LEU A 26 -22.172 -8.764 0.142 1.00 0.00 C ATOM 406 CD1 LEU A 26 -21.432 -9.782 -0.729 1.00 0.00 C ATOM 407 CD2 LEU A 26 -23.661 -9.092 0.267 1.00 0.00 C ATOM 0 H LEU A 26 -21.568 -8.394 4.083 1.00 0.00 H new ATOM 0 HA LEU A 26 -22.723 -10.265 2.115 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -21.814 -7.692 1.959 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -20.437 -8.612 1.385 1.00 0.00 H new ATOM 0 HG LEU A 26 -22.097 -7.797 -0.356 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -21.917 -9.848 -1.703 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -20.397 -9.465 -0.859 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -21.454 -10.759 -0.246 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -24.101 -9.171 -0.727 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -23.782 -10.039 0.794 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -24.162 -8.300 0.824 1.00 0.00 H new ATOM 419 N LYS A 27 -19.532 -10.322 2.885 1.00 0.00 N ATOM 420 CA LYS A 27 -18.387 -11.204 3.035 1.00 0.00 C ATOM 421 C LYS A 27 -18.096 -11.407 4.523 1.00 0.00 C ATOM 422 O LYS A 27 -17.027 -11.037 5.007 1.00 0.00 O ATOM 423 CB LYS A 27 -17.192 -10.670 2.242 1.00 0.00 C ATOM 424 CG LYS A 27 -16.854 -11.595 1.071 1.00 0.00 C ATOM 425 CD LYS A 27 -15.504 -11.225 0.453 1.00 0.00 C ATOM 426 CE LYS A 27 -15.534 -11.387 -1.068 1.00 0.00 C ATOM 427 NZ LYS A 27 -14.692 -10.357 -1.716 1.00 0.00 N ATOM 0 H LYS A 27 -19.320 -9.328 2.975 1.00 0.00 H new ATOM 0 HA LYS A 27 -18.605 -12.186 2.616 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -17.416 -9.671 1.868 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -16.327 -10.578 2.899 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -16.830 -12.629 1.415 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -17.635 -11.529 0.314 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -15.254 -10.195 0.708 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -14.722 -11.857 0.874 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -15.178 -12.380 -1.341 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -16.560 -11.306 -1.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -14.724 -10.482 -2.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -15.049 -9.412 -1.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -13.710 -10.453 -1.386 1.00 0.00 H new