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+ -154:sc= -0.0796 (180deg=-0.696) 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= -0.0713 X(o=-0.071,f=-0.26) 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= -0.658 K(o=-0.66,f=-4.2!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0166 X(o=-0.017,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -32.601 27.479 4.097 1.00 0.00 N ATOM 2 CA THR A 1 -31.160 27.299 4.134 1.00 0.00 C ATOM 3 C THR A 1 -30.793 26.123 5.041 1.00 0.00 C ATOM 4 O THR A 1 -30.134 25.180 4.604 1.00 0.00 O ATOM 5 CB THR A 1 -30.529 28.622 4.570 1.00 0.00 C ATOM 6 OG1 THR A 1 -30.693 29.474 3.439 1.00 0.00 O ATOM 7 CG2 THR A 1 -29.012 28.519 4.742 1.00 0.00 C ATOM 0 H1 THR A 1 -32.871 27.937 3.203 1.00 0.00 H new ATOM 0 H2 THR A 1 -33.068 26.553 4.166 1.00 0.00 H new ATOM 0 H3 THR A 1 -32.897 28.076 4.895 1.00 0.00 H new ATOM 0 HA THR A 1 -30.768 27.045 3.149 1.00 0.00 H new ATOM 0 HB THR A 1 -30.979 28.947 5.508 1.00 0.00 H new ATOM 0 HG1 THR A 1 -30.313 30.355 3.636 1.00 0.00 H new ATOM 0 HG21 THR A 1 -28.615 29.485 5.052 1.00 0.00 H new ATOM 0 HG22 THR A 1 -28.782 27.771 5.501 1.00 0.00 H new ATOM 0 HG23 THR A 1 -28.558 28.227 3.795 1.00 0.00 H new ATOM 15 N SER A 2 -31.235 26.216 6.286 1.00 0.00 N ATOM 16 CA SER A 2 -30.961 25.172 7.258 1.00 0.00 C ATOM 17 C SER A 2 -32.033 24.083 7.173 1.00 0.00 C ATOM 18 O SER A 2 -31.857 22.991 7.710 1.00 0.00 O ATOM 19 CB SER A 2 -30.895 25.743 8.676 1.00 0.00 C ATOM 20 OG SER A 2 -32.192 25.990 9.213 1.00 0.00 O ATOM 0 H SER A 2 -31.782 26.999 6.644 1.00 0.00 H new ATOM 0 HA SER A 2 -29.990 24.735 7.026 1.00 0.00 H new ATOM 0 HB2 SER A 2 -30.361 25.047 9.323 1.00 0.00 H new ATOM 0 HB3 SER A 2 -30.324 26.671 8.667 1.00 0.00 H new ATOM 0 HG SER A 2 -32.107 26.352 10.120 1.00 0.00 H new ATOM 26 N SER A 3 -33.120 24.420 6.495 1.00 0.00 N ATOM 27 CA SER A 3 -34.220 23.485 6.333 1.00 0.00 C ATOM 28 C SER A 3 -34.045 22.691 5.037 1.00 0.00 C ATOM 29 O SER A 3 -35.026 22.343 4.381 1.00 0.00 O ATOM 30 CB SER A 3 -35.566 24.213 6.332 1.00 0.00 C ATOM 31 OG SER A 3 -36.262 24.051 7.565 1.00 0.00 O ATOM 0 H SER A 3 -33.262 25.327 6.052 1.00 0.00 H new ATOM 0 HA SER A 3 -34.211 22.796 7.178 1.00 0.00 H new ATOM 0 HB2 SER A 3 -35.404 25.274 6.144 1.00 0.00 H new ATOM 0 HB3 SER A 3 -36.182 23.835 5.516 1.00 0.00 H new ATOM 0 HG SER A 3 -37.115 24.532 7.525 1.00 0.00 H new ATOM 37 N ILE A 4 -32.790 22.427 4.707 1.00 0.00 N ATOM 38 CA ILE A 4 -32.474 21.680 3.502 1.00 0.00 C ATOM 39 C ILE A 4 -31.487 20.562 3.843 1.00 0.00 C ATOM 40 O ILE A 4 -31.786 19.385 3.650 1.00 0.00 O ATOM 41 CB ILE A 4 -31.979 22.622 2.402 1.00 0.00 C ATOM 42 CG1 ILE A 4 -33.022 23.698 2.092 1.00 0.00 C ATOM 43 CG2 ILE A 4 -31.574 21.840 1.151 1.00 0.00 C ATOM 44 CD1 ILE A 4 -32.363 25.070 1.935 1.00 0.00 C ATOM 0 H ILE A 4 -31.979 22.717 5.254 1.00 0.00 H new ATOM 0 HA ILE A 4 -33.370 21.204 3.104 1.00 0.00 H new ATOM 0 HB ILE A 4 -31.087 23.132 2.765 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -33.555 23.440 1.177 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -33.761 23.735 2.892 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -31.226 22.533 0.385 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -30.773 21.144 1.401 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -32.433 21.285 0.775 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -33.126 25.817 1.715 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -31.851 25.336 2.860 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -31.642 25.036 1.118 1.00 0.00 H new ATOM 56 N VAL A 5 -30.330 20.970 4.346 1.00 0.00 N ATOM 57 CA VAL A 5 -29.298 20.018 4.716 1.00 0.00 C ATOM 58 C VAL A 5 -29.945 18.809 5.395 1.00 0.00 C ATOM 59 O VAL A 5 -29.813 17.682 4.920 1.00 0.00 O ATOM 60 CB VAL A 5 -28.244 20.701 5.590 1.00 0.00 C ATOM 61 CG1 VAL A 5 -27.322 19.671 6.244 1.00 0.00 C ATOM 62 CG2 VAL A 5 -27.441 21.723 4.782 1.00 0.00 C ATOM 0 H VAL A 5 -30.086 21.947 4.506 1.00 0.00 H new ATOM 0 HA VAL A 5 -28.779 19.654 3.829 1.00 0.00 H new ATOM 0 HB VAL A 5 -28.763 21.236 6.385 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -26.583 20.183 6.859 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -27.911 19.000 6.869 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -26.814 19.095 5.471 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -26.699 22.194 5.426 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -26.938 21.220 3.956 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -28.114 22.484 4.387 1.00 0.00 H new ATOM 72 N HIS A 6 -30.630 19.085 6.495 1.00 0.00 N ATOM 73 CA HIS A 6 -31.297 18.034 7.244 1.00 0.00 C ATOM 74 C HIS A 6 -31.954 17.050 6.274 1.00 0.00 C ATOM 75 O HIS A 6 -31.604 15.871 6.249 1.00 0.00 O ATOM 76 CB HIS A 6 -32.288 18.627 8.247 1.00 0.00 C ATOM 77 CG HIS A 6 -32.551 17.747 9.446 1.00 0.00 C ATOM 78 ND1 HIS A 6 -31.539 17.259 10.254 1.00 0.00 N ATOM 79 CD2 HIS A 6 -33.720 17.273 9.964 1.00 0.00 C ATOM 80 CE1 HIS A 6 -32.085 16.525 11.212 1.00 0.00 C ATOM 81 NE2 HIS A 6 -33.437 16.534 11.030 1.00 0.00 N ATOM 0 H HIS A 6 -30.737 20.021 6.885 1.00 0.00 H new ATOM 0 HA HIS A 6 -30.564 17.479 7.830 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -31.908 19.589 8.592 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -33.232 18.821 7.738 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -34.708 17.466 9.573 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -31.553 16.010 11.999 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -34.118 16.052 11.616 1.00 0.00 H new ATOM 90 N LEU A 7 -32.894 17.571 5.499 1.00 0.00 N ATOM 91 CA LEU A 7 -33.602 16.753 4.529 1.00 0.00 C ATOM 92 C LEU A 7 -32.588 16.007 3.659 1.00 0.00 C ATOM 93 O LEU A 7 -32.797 14.846 3.312 1.00 0.00 O ATOM 94 CB LEU A 7 -34.590 17.604 3.730 1.00 0.00 C ATOM 95 CG LEU A 7 -35.842 16.884 3.226 1.00 0.00 C ATOM 96 CD1 LEU A 7 -37.073 17.786 3.330 1.00 0.00 C ATOM 97 CD2 LEU A 7 -35.637 16.356 1.805 1.00 0.00 C ATOM 0 H LEU A 7 -33.182 18.549 5.523 1.00 0.00 H new ATOM 0 HA LEU A 7 -34.204 15.998 5.035 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -34.903 18.442 4.353 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -34.066 18.023 2.871 1.00 0.00 H new ATOM 0 HG LEU A 7 -36.020 16.021 3.867 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -37.949 17.250 2.965 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -37.229 18.070 4.371 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -36.920 18.682 2.728 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -36.542 15.849 1.471 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -35.420 17.188 1.135 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -34.803 15.654 1.794 1.00 0.00 H new ATOM 109 N CYS A 8 -31.511 16.706 3.331 1.00 0.00 N ATOM 110 CA CYS A 8 -30.464 16.126 2.508 1.00 0.00 C ATOM 111 C CYS A 8 -29.794 15.004 3.304 1.00 0.00 C ATOM 112 O CYS A 8 -29.267 14.056 2.724 1.00 0.00 O ATOM 113 CB CYS A 8 -29.456 17.180 2.048 1.00 0.00 C ATOM 114 SG CYS A 8 -29.077 16.951 0.272 1.00 0.00 S ATOM 0 H CYS A 8 -31.341 17.669 3.621 1.00 0.00 H new ATOM 0 HA CYS A 8 -30.900 15.714 1.598 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -29.859 18.179 2.216 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -28.542 17.102 2.636 1.00 0.00 H new ATOM 0 HG CYS A 8 -28.222 17.853 -0.109 1.00 0.00 H new ATOM 120 N ALA A 9 -29.836 15.149 4.620 1.00 0.00 N ATOM 121 CA ALA A 9 -29.240 14.160 5.502 1.00 0.00 C ATOM 122 C ALA A 9 -30.298 13.126 5.891 1.00 0.00 C ATOM 123 O ALA A 9 -30.486 12.839 7.072 1.00 0.00 O ATOM 124 CB ALA A 9 -28.633 14.861 6.719 1.00 0.00 C ATOM 0 H ALA A 9 -30.274 15.937 5.097 1.00 0.00 H new ATOM 0 HA ALA A 9 -28.433 13.630 4.995 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -28.186 14.119 7.381 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -27.867 15.563 6.390 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -29.414 15.401 7.255 1.00 0.00 H new ATOM 130 N ILE A 10 -30.961 12.593 4.875 1.00 0.00 N ATOM 131 CA ILE A 10 -31.995 11.597 5.096 1.00 0.00 C ATOM 132 C ILE A 10 -32.054 10.654 3.893 1.00 0.00 C ATOM 133 O ILE A 10 -32.057 9.434 4.055 1.00 0.00 O ATOM 134 CB ILE A 10 -33.330 12.272 5.414 1.00 0.00 C ATOM 135 CG1 ILE A 10 -33.315 12.885 6.816 1.00 0.00 C ATOM 136 CG2 ILE A 10 -34.496 11.298 5.227 1.00 0.00 C ATOM 137 CD1 ILE A 10 -34.667 13.514 7.154 1.00 0.00 C ATOM 0 H ILE A 10 -30.802 12.832 3.896 1.00 0.00 H new ATOM 0 HA ILE A 10 -31.757 10.988 5.968 1.00 0.00 H new ATOM 0 HB ILE A 10 -33.476 13.089 4.707 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -33.074 12.116 7.550 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -32.533 13.641 6.878 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -35.433 11.804 5.460 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -34.518 10.951 4.194 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -34.368 10.445 5.894 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -34.629 13.942 8.156 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -34.894 14.299 6.432 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -35.444 12.750 7.115 1.00 0.00 H new ATOM 149 N SER A 11 -32.099 11.254 2.712 1.00 0.00 N ATOM 150 CA SER A 11 -32.158 10.483 1.482 1.00 0.00 C ATOM 151 C SER A 11 -31.189 9.302 1.558 1.00 0.00 C ATOM 152 O SER A 11 -31.535 8.184 1.180 1.00 0.00 O ATOM 153 CB SER A 11 -31.837 11.357 0.268 1.00 0.00 C ATOM 154 OG SER A 11 -31.752 10.593 -0.932 1.00 0.00 O ATOM 0 H SER A 11 -32.096 12.266 2.581 1.00 0.00 H new ATOM 0 HA SER A 11 -33.173 10.104 1.364 1.00 0.00 H new ATOM 0 HB2 SER A 11 -32.607 12.121 0.158 1.00 0.00 H new ATOM 0 HB3 SER A 11 -30.893 11.877 0.435 1.00 0.00 H new ATOM 0 HG SER A 11 -31.547 11.187 -1.684 1.00 0.00 H new ATOM 160 N LEU A 12 -29.992 9.590 2.050 1.00 0.00 N ATOM 161 CA LEU A 12 -28.970 8.566 2.180 1.00 0.00 C ATOM 162 C LEU A 12 -29.456 7.487 3.150 1.00 0.00 C ATOM 163 O LEU A 12 -29.477 6.305 2.810 1.00 0.00 O ATOM 164 CB LEU A 12 -27.632 9.192 2.577 1.00 0.00 C ATOM 165 CG LEU A 12 -27.654 10.098 3.810 1.00 0.00 C ATOM 166 CD1 LEU A 12 -27.147 9.353 5.046 1.00 0.00 C ATOM 167 CD2 LEU A 12 -26.871 11.388 3.556 1.00 0.00 C ATOM 0 H LEU A 12 -29.708 10.518 2.363 1.00 0.00 H new ATOM 0 HA LEU A 12 -28.795 8.078 1.221 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -26.916 8.389 2.754 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -27.260 9.771 1.732 1.00 0.00 H new ATOM 0 HG LEU A 12 -28.688 10.383 4.007 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -27.173 10.019 5.908 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -27.783 8.489 5.236 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -26.123 9.020 4.875 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -26.902 12.014 4.448 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -25.835 11.144 3.320 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -27.317 11.926 2.719 1.00 0.00 H new ATOM 179 N ASP A 13 -29.834 7.933 4.339 1.00 0.00 N ATOM 180 CA ASP A 13 -30.318 7.020 5.361 1.00 0.00 C ATOM 181 C ASP A 13 -31.256 5.995 4.720 1.00 0.00 C ATOM 182 O ASP A 13 -31.205 4.811 5.050 1.00 0.00 O ATOM 183 CB ASP A 13 -31.103 7.768 6.441 1.00 0.00 C ATOM 184 CG ASP A 13 -31.619 6.896 7.586 1.00 0.00 C ATOM 185 OD1 ASP A 13 -30.768 6.436 8.378 1.00 0.00 O ATOM 186 OD2 ASP A 13 -32.854 6.707 7.644 1.00 0.00 O ATOM 0 H ASP A 13 -29.815 8.914 4.618 1.00 0.00 H new ATOM 0 HA ASP A 13 -29.455 6.533 5.814 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -30.466 8.548 6.857 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -31.952 8.266 5.973 1.00 0.00 H new ATOM 191 N ARG A 14 -32.090 6.487 3.816 1.00 0.00 N ATOM 192 CA ARG A 14 -33.038 5.629 3.127 1.00 0.00 C ATOM 193 C ARG A 14 -32.306 4.472 2.442 1.00 0.00 C ATOM 194 O ARG A 14 -32.740 3.324 2.523 1.00 0.00 O ATOM 195 CB ARG A 14 -33.830 6.413 2.079 1.00 0.00 C ATOM 196 CG ARG A 14 -35.105 5.665 1.682 1.00 0.00 C ATOM 197 CD ARG A 14 -35.774 6.324 0.474 1.00 0.00 C ATOM 198 NE ARG A 14 -37.108 6.839 0.853 1.00 0.00 N ATOM 199 CZ ARG A 14 -38.079 7.129 -0.024 1.00 0.00 C ATOM 200 NH1 ARG A 14 -37.869 6.957 -1.336 1.00 0.00 N ATOM 201 NH2 ARG A 14 -39.259 7.592 0.410 1.00 0.00 N ATOM 0 H ARG A 14 -32.129 7.470 3.545 1.00 0.00 H new ATOM 0 HA ARG A 14 -33.731 5.236 3.871 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -34.089 7.396 2.474 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -33.211 6.576 1.197 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -34.865 4.628 1.448 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -35.799 5.650 2.523 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -35.152 7.139 0.103 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -35.871 5.602 -0.337 1.00 0.00 H new ATOM 0 HE ARG A 14 -37.301 6.982 1.844 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -36.970 6.605 -1.667 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -38.608 7.178 -2.004 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -39.419 7.724 1.409 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -39.997 7.812 -0.258 1.00 0.00 H new ATOM 215 N TYR A 15 -31.209 4.815 1.784 1.00 0.00 N ATOM 216 CA TYR A 15 -30.412 3.820 1.086 1.00 0.00 C ATOM 217 C TYR A 15 -29.490 3.078 2.055 1.00 0.00 C ATOM 218 O TYR A 15 -29.196 1.900 1.859 1.00 0.00 O ATOM 219 CB TYR A 15 -29.559 4.593 0.079 1.00 0.00 C ATOM 220 CG TYR A 15 -30.366 5.277 -1.026 1.00 0.00 C ATOM 221 CD1 TYR A 15 -31.127 4.519 -1.893 1.00 0.00 C ATOM 222 CD2 TYR A 15 -30.334 6.650 -1.156 1.00 0.00 C ATOM 223 CE1 TYR A 15 -31.887 5.162 -2.934 1.00 0.00 C ATOM 224 CE2 TYR A 15 -31.094 7.293 -2.197 1.00 0.00 C ATOM 225 CZ TYR A 15 -31.833 6.517 -3.034 1.00 0.00 C ATOM 226 OH TYR A 15 -32.551 7.124 -4.017 1.00 0.00 O ATOM 0 H TYR A 15 -30.853 5.769 1.719 1.00 0.00 H new ATOM 0 HA TYR A 15 -31.054 3.080 0.608 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -28.981 5.347 0.612 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -28.845 3.908 -0.378 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -31.153 3.444 -1.791 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -29.739 7.243 -0.477 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -32.486 4.581 -3.620 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -31.077 8.367 -2.310 1.00 0.00 H new ATOM 0 HH TYR A 15 -32.418 8.094 -3.968 1.00 0.00 H new ATOM 236 N TRP A 16 -29.058 3.799 3.080 1.00 0.00 N ATOM 237 CA TRP A 16 -28.175 3.223 4.080 1.00 0.00 C ATOM 238 C TRP A 16 -28.714 1.839 4.446 1.00 0.00 C ATOM 239 O TRP A 16 -28.075 0.826 4.164 1.00 0.00 O ATOM 240 CB TRP A 16 -28.039 4.150 5.290 1.00 0.00 C ATOM 241 CG TRP A 16 -27.569 3.446 6.564 1.00 0.00 C ATOM 242 CD1 TRP A 16 -28.268 3.213 7.683 1.00 0.00 C ATOM 243 CD2 TRP A 16 -26.260 2.888 6.806 1.00 0.00 C ATOM 244 NE1 TRP A 16 -27.509 2.549 8.625 1.00 0.00 N ATOM 245 CE2 TRP A 16 -26.249 2.345 8.075 1.00 0.00 C ATOM 246 CE3 TRP A 16 -25.123 2.844 5.980 1.00 0.00 C ATOM 247 CZ2 TRP A 16 -25.127 1.719 8.631 1.00 0.00 C ATOM 248 CZ3 TRP A 16 -24.010 2.215 6.550 1.00 0.00 C ATOM 249 CH2 TRP A 16 -23.983 1.664 7.826 1.00 0.00 C ATOM 0 H TRP A 16 -29.303 4.776 3.239 1.00 0.00 H new ATOM 0 HA TRP A 16 -27.166 3.110 3.684 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -27.336 4.947 5.047 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -29.002 4.623 5.483 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -29.297 3.508 7.829 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -27.816 2.261 9.554 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -25.109 3.262 4.984 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -25.143 1.301 9.627 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -23.109 2.153 5.957 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -23.083 1.195 8.195 1.00 0.00 H new ATOM 260 N SER A 17 -29.883 1.839 5.069 1.00 0.00 N ATOM 261 CA SER A 17 -30.515 0.596 5.476 1.00 0.00 C ATOM 262 C SER A 17 -30.325 -0.467 4.392 1.00 0.00 C ATOM 263 O SER A 17 -29.797 -1.545 4.661 1.00 0.00 O ATOM 264 CB SER A 17 -32.003 0.802 5.763 1.00 0.00 C ATOM 265 OG SER A 17 -32.309 0.634 7.144 1.00 0.00 O ATOM 0 H SER A 17 -30.409 2.681 5.302 1.00 0.00 H new ATOM 0 HA SER A 17 -30.040 0.256 6.396 1.00 0.00 H new ATOM 0 HB2 SER A 17 -32.298 1.802 5.445 1.00 0.00 H new ATOM 0 HB3 SER A 17 -32.587 0.095 5.174 1.00 0.00 H new ATOM 0 HG SER A 17 -33.268 0.775 7.286 1.00 0.00 H new ATOM 271 N ILE A 18 -30.766 -0.126 3.190 1.00 0.00 N ATOM 272 CA ILE A 18 -30.651 -1.037 2.065 1.00 0.00 C ATOM 273 C ILE A 18 -29.241 -1.629 2.034 1.00 0.00 C ATOM 274 O ILE A 18 -29.074 -2.847 2.067 1.00 0.00 O ATOM 275 CB ILE A 18 -31.052 -0.337 0.765 1.00 0.00 C ATOM 276 CG1 ILE A 18 -32.492 0.176 0.840 1.00 0.00 C ATOM 277 CG2 ILE A 18 -30.832 -1.252 -0.442 1.00 0.00 C ATOM 278 CD1 ILE A 18 -33.460 -0.956 1.188 1.00 0.00 C ATOM 0 H ILE A 18 -31.204 0.769 2.971 1.00 0.00 H new ATOM 0 HA ILE A 18 -31.344 -1.870 2.179 1.00 0.00 H new ATOM 0 HB ILE A 18 -30.407 0.531 0.632 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -32.563 0.963 1.591 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -32.774 0.620 -0.115 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -31.125 -0.730 -1.353 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -29.779 -1.526 -0.504 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -31.435 -2.153 -0.330 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -34.476 -0.564 1.235 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -33.405 -1.730 0.423 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -33.190 -1.381 2.155 1.00 0.00 H new ATOM 290 N THR A 19 -28.261 -0.739 1.972 1.00 0.00 N ATOM 291 CA THR A 19 -26.870 -1.157 1.937 1.00 0.00 C ATOM 292 C THR A 19 -26.574 -2.121 3.088 1.00 0.00 C ATOM 293 O THR A 19 -26.084 -3.227 2.866 1.00 0.00 O ATOM 294 CB THR A 19 -25.998 0.099 1.957 1.00 0.00 C ATOM 295 OG1 THR A 19 -26.080 0.600 0.625 1.00 0.00 O ATOM 296 CG2 THR A 19 -24.513 -0.222 2.143 1.00 0.00 C ATOM 0 H THR A 19 -28.403 0.271 1.945 1.00 0.00 H new ATOM 0 HA THR A 19 -26.646 -1.711 1.025 1.00 0.00 H new ATOM 0 HB THR A 19 -26.330 0.759 2.759 1.00 0.00 H new ATOM 0 HG1 THR A 19 -25.544 1.417 0.549 1.00 0.00 H new ATOM 0 HG21 THR A 19 -23.939 0.704 2.150 1.00 0.00 H new ATOM 0 HG22 THR A 19 -24.369 -0.745 3.088 1.00 0.00 H new ATOM 0 HG23 THR A 19 -24.172 -0.854 1.323 1.00 0.00 H new ATOM 304 N GLN A 20 -26.884 -1.665 4.293 1.00 0.00 N ATOM 305 CA GLN A 20 -26.658 -2.473 5.480 1.00 0.00 C ATOM 306 C GLN A 20 -27.308 -3.849 5.318 1.00 0.00 C ATOM 307 O GLN A 20 -26.638 -4.873 5.434 1.00 0.00 O ATOM 308 CB GLN A 20 -27.177 -1.765 6.733 1.00 0.00 C ATOM 309 CG GLN A 20 -26.828 -2.557 7.994 1.00 0.00 C ATOM 310 CD GLN A 20 -25.356 -2.372 8.368 1.00 0.00 C ATOM 311 OE1 GLN A 20 -24.517 -2.041 7.546 1.00 0.00 O ATOM 312 NE2 GLN A 20 -25.090 -2.604 9.650 1.00 0.00 N ATOM 0 H GLN A 20 -27.290 -0.747 4.473 1.00 0.00 H new ATOM 0 HA GLN A 20 -25.584 -2.613 5.601 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -26.746 -0.766 6.796 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -28.258 -1.642 6.664 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -27.460 -2.230 8.820 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -27.036 -3.615 7.832 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -25.840 -2.878 10.285 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -24.136 -2.508 9.998 1.00 0.00 H new ATOM 321 N ALA A 21 -28.606 -3.827 5.051 1.00 0.00 N ATOM 322 CA ALA A 21 -29.354 -5.059 4.872 1.00 0.00 C ATOM 323 C ALA A 21 -28.518 -6.043 4.050 1.00 0.00 C ATOM 324 O ALA A 21 -28.609 -7.254 4.245 1.00 0.00 O ATOM 325 CB ALA A 21 -30.701 -4.748 4.216 1.00 0.00 C ATOM 0 H ALA A 21 -29.158 -2.975 4.954 1.00 0.00 H new ATOM 0 HA ALA A 21 -29.561 -5.526 5.835 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -31.262 -5.673 4.082 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -31.268 -4.069 4.853 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -30.534 -4.281 3.246 1.00 0.00 H new ATOM 331 N ILE A 22 -27.724 -5.486 3.148 1.00 0.00 N ATOM 332 CA ILE A 22 -26.873 -6.299 2.296 1.00 0.00 C ATOM 333 C ILE A 22 -25.592 -6.656 3.053 1.00 0.00 C ATOM 334 O ILE A 22 -25.163 -7.808 3.044 1.00 0.00 O ATOM 335 CB ILE A 22 -26.622 -5.594 0.961 1.00 0.00 C ATOM 336 CG1 ILE A 22 -27.936 -5.333 0.223 1.00 0.00 C ATOM 337 CG2 ILE A 22 -25.630 -6.382 0.103 1.00 0.00 C ATOM 338 CD1 ILE A 22 -27.869 -4.027 -0.571 1.00 0.00 C ATOM 0 H ILE A 22 -27.652 -4.481 2.988 1.00 0.00 H new ATOM 0 HA ILE A 22 -27.368 -7.237 2.047 1.00 0.00 H new ATOM 0 HB ILE A 22 -26.170 -4.624 1.167 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -28.149 -6.162 -0.452 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -28.756 -5.286 0.939 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -25.469 -5.859 -0.840 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -24.682 -6.473 0.634 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -26.031 -7.376 -0.097 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -28.816 -3.865 -1.086 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -27.680 -3.197 0.109 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -27.063 -4.087 -1.303 1.00 0.00 H new ATOM 350 N GLU A 23 -25.018 -5.646 3.691 1.00 0.00 N ATOM 351 CA GLU A 23 -23.795 -5.839 4.451 1.00 0.00 C ATOM 352 C GLU A 23 -23.985 -6.948 5.488 1.00 0.00 C ATOM 353 O GLU A 23 -23.023 -7.605 5.883 1.00 0.00 O ATOM 354 CB GLU A 23 -23.353 -4.535 5.118 1.00 0.00 C ATOM 355 CG GLU A 23 -22.707 -3.591 4.102 1.00 0.00 C ATOM 356 CD GLU A 23 -21.344 -4.120 3.651 1.00 0.00 C ATOM 357 OE1 GLU A 23 -20.375 -3.914 4.414 1.00 0.00 O ATOM 358 OE2 GLU A 23 -21.302 -4.718 2.554 1.00 0.00 O ATOM 0 H GLU A 23 -25.378 -4.692 3.697 1.00 0.00 H new ATOM 0 HA GLU A 23 -23.006 -6.142 3.763 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -24.213 -4.047 5.577 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -22.646 -4.753 5.918 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -23.361 -3.478 3.238 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -22.589 -2.601 4.544 1.00 0.00 H new ATOM 365 N TYR A 24 -25.232 -7.123 5.899 1.00 0.00 N ATOM 366 CA TYR A 24 -25.560 -8.142 6.882 1.00 0.00 C ATOM 367 C TYR A 24 -25.181 -9.535 6.376 1.00 0.00 C ATOM 368 O TYR A 24 -24.602 -10.331 7.114 1.00 0.00 O ATOM 369 CB TYR A 24 -27.077 -8.075 7.069 1.00 0.00 C ATOM 370 CG TYR A 24 -27.521 -7.240 8.272 1.00 0.00 C ATOM 371 CD1 TYR A 24 -27.499 -7.788 9.538 1.00 0.00 C ATOM 372 CD2 TYR A 24 -27.941 -5.938 8.090 1.00 0.00 C ATOM 373 CE1 TYR A 24 -27.917 -7.002 10.670 1.00 0.00 C ATOM 374 CE2 TYR A 24 -28.359 -5.152 9.223 1.00 0.00 C ATOM 375 CZ TYR A 24 -28.326 -5.723 10.456 1.00 0.00 C ATOM 376 OH TYR A 24 -28.720 -4.980 11.526 1.00 0.00 O ATOM 0 H TYR A 24 -26.028 -6.576 5.569 1.00 0.00 H new ATOM 0 HA TYR A 24 -25.016 -7.968 7.811 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -27.526 -7.660 6.167 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -27.464 -9.088 7.180 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -27.168 -8.806 9.680 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -27.956 -5.509 7.099 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -27.906 -7.419 11.666 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -28.691 -4.132 9.095 1.00 0.00 H new ATOM 0 HH TYR A 24 -28.985 -4.086 11.224 1.00 0.00 H new ATOM 386 N ASN A 25 -25.523 -9.787 5.121 1.00 0.00 N ATOM 387 CA ASN A 25 -25.226 -11.070 4.508 1.00 0.00 C ATOM 388 C ASN A 25 -24.654 -10.840 3.107 1.00 0.00 C ATOM 389 O ASN A 25 -25.369 -10.958 2.114 1.00 0.00 O ATOM 390 CB ASN A 25 -26.491 -11.920 4.368 1.00 0.00 C ATOM 391 CG ASN A 25 -26.523 -13.031 5.419 1.00 0.00 C ATOM 392 OD1 ASN A 25 -26.398 -14.207 5.120 1.00 0.00 O ATOM 393 ND2 ASN A 25 -26.697 -12.594 6.663 1.00 0.00 N ATOM 0 H ASN A 25 -26.003 -9.124 4.512 1.00 0.00 H new ATOM 0 HA ASN A 25 -24.510 -11.590 5.145 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -27.372 -11.288 4.475 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -26.531 -12.357 3.370 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -26.732 -13.258 7.437 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -26.795 -11.595 6.844 1.00 0.00 H new ATOM 400 N LEU A 26 -23.370 -10.517 3.073 1.00 0.00 N ATOM 401 CA LEU A 26 -22.693 -10.270 1.811 1.00 0.00 C ATOM 402 C LEU A 26 -21.557 -11.280 1.640 1.00 0.00 C ATOM 403 O LEU A 26 -21.595 -12.116 0.738 1.00 0.00 O ATOM 404 CB LEU A 26 -22.238 -8.812 1.723 1.00 0.00 C ATOM 405 CG LEU A 26 -21.145 -8.511 0.696 1.00 0.00 C ATOM 406 CD1 LEU A 26 -21.585 -7.403 -0.263 1.00 0.00 C ATOM 407 CD2 LEU A 26 -19.820 -8.180 1.385 1.00 0.00 C ATOM 0 H LEU A 26 -22.780 -10.420 3.899 1.00 0.00 H new ATOM 0 HA LEU A 26 -23.379 -10.417 0.976 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -23.106 -8.195 1.492 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -21.880 -8.504 2.705 1.00 0.00 H new ATOM 0 HG LEU A 26 -20.981 -9.408 0.099 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -20.790 -7.208 -0.983 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -22.485 -7.716 -0.792 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -21.794 -6.494 0.302 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -19.061 -7.970 0.632 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -19.950 -7.306 2.023 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -19.504 -9.028 1.992 1.00 0.00 H new ATOM 419 N LYS A 27 -20.573 -11.170 2.520 1.00 0.00 N ATOM 420 CA LYS A 27 -19.428 -12.064 2.478 1.00 0.00 C ATOM 421 C LYS A 27 -19.283 -12.765 3.830 1.00 0.00 C ATOM 422 O LYS A 27 -18.432 -12.396 4.637 1.00 0.00 O ATOM 423 CB LYS A 27 -18.173 -11.306 2.041 1.00 0.00 C ATOM 424 CG LYS A 27 -16.951 -12.227 2.035 1.00 0.00 C ATOM 425 CD LYS A 27 -15.753 -11.553 2.708 1.00 0.00 C ATOM 426 CE LYS A 27 -14.617 -12.552 2.932 1.00 0.00 C ATOM 427 NZ LYS A 27 -13.304 -11.877 2.822 1.00 0.00 N ATOM 0 H LYS A 27 -20.545 -10.475 3.266 1.00 0.00 H new ATOM 0 HA LYS A 27 -19.580 -12.842 1.730 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -18.324 -10.889 1.045 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -17.997 -10.467 2.714 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -17.189 -13.156 2.553 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -16.695 -12.491 1.009 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -15.400 -10.728 2.089 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -16.060 -11.126 3.663 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -14.716 -13.010 3.916 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -14.682 -13.356 2.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -12.544 -12.569 2.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -13.206 -11.461 1.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -13.239 -11.126 3.538 1.00 0.00 H new