USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 377 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 ALA N :NH3+ 158:sc= 1.24 (180deg=0.683) USER MOD Single : A 8 LYS NZ :NH3+ -102:sc= -1.27 (180deg=-3.82!) USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 13 SER OG : rot 70:sc= -0.0753! USER MOD Single : A 15 GLN : amide:sc= -0.166 K(o=-0.17,f=-1.8!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 91:sc= 1.22 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 117:sc= 0.0523 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -139:sc= -0.619 (180deg=-1.37) USER MOD Single : A 43 LYS NZ :NH3+ 158:sc= -0.423 (180deg=-1.88!) USER MOD Single : A 44 LYS NZ :NH3+ 155:sc= -0.504 (180deg=-1.72!) USER MOD Single : A 46 THR OG1 : rot -72:sc= 0.727 USER MOD Single : A 47 SER OG : rot -62:sc= 0.301 USER MOD Single : A 48 LYS NZ :NH3+ 176:sc= 0.0186 (180deg=0.0158) USER MOD Single : A 50 SER OG : rot 180:sc= 0.153 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 45.449 -27.526 -10.000 1.00 0.00 N ATOM 2 CA ALA A 1 45.830 -28.795 -9.318 1.00 0.00 C ATOM 3 C ALA A 1 46.758 -28.498 -8.147 1.00 0.00 C ATOM 4 O ALA A 1 47.975 -28.647 -8.254 1.00 0.00 O ATOM 5 CB ALA A 1 46.525 -29.751 -10.293 1.00 0.00 C ATOM 0 H1 ALA A 1 45.146 -27.732 -10.973 1.00 0.00 H new ATOM 0 H2 ALA A 1 44.668 -27.075 -9.483 1.00 0.00 H new ATOM 0 H3 ALA A 1 46.267 -26.884 -10.021 1.00 0.00 H new ATOM 0 HA ALA A 1 44.921 -29.271 -8.951 1.00 0.00 H new ATOM 0 HB1 ALA A 1 46.794 -30.670 -9.772 1.00 0.00 H new ATOM 0 HB2 ALA A 1 45.850 -29.985 -11.117 1.00 0.00 H new ATOM 0 HB3 ALA A 1 47.426 -29.279 -10.685 1.00 0.00 H new ATOM 13 N GLU A 2 46.175 -28.081 -7.027 1.00 0.00 N ATOM 14 CA GLU A 2 46.946 -27.765 -5.831 1.00 0.00 C ATOM 15 C GLU A 2 46.049 -27.137 -4.773 1.00 0.00 C ATOM 16 O GLU A 2 45.371 -26.142 -5.029 1.00 0.00 O ATOM 17 CB GLU A 2 48.090 -26.813 -6.176 1.00 0.00 C ATOM 18 CG GLU A 2 47.623 -25.702 -7.111 1.00 0.00 C ATOM 19 CD GLU A 2 48.337 -25.808 -8.452 1.00 0.00 C ATOM 20 OE1 GLU A 2 49.538 -25.470 -8.516 1.00 0.00 O ATOM 21 OE2 GLU A 2 47.695 -26.231 -9.437 1.00 0.00 O ATOM 0 H GLU A 2 45.168 -27.954 -6.924 1.00 0.00 H new ATOM 0 HA GLU A 2 47.363 -28.690 -5.434 1.00 0.00 H new ATOM 0 HB2 GLU A 2 48.491 -26.377 -5.261 1.00 0.00 H new ATOM 0 HB3 GLU A 2 48.901 -27.370 -6.646 1.00 0.00 H new ATOM 0 HG2 GLU A 2 46.545 -25.770 -7.258 1.00 0.00 H new ATOM 0 HG3 GLU A 2 47.823 -24.730 -6.660 1.00 0.00 H new ATOM 28 N GLY A 3 46.050 -27.724 -3.581 1.00 0.00 N ATOM 29 CA GLY A 3 45.239 -27.227 -2.479 1.00 0.00 C ATOM 30 C GLY A 3 43.772 -27.581 -2.684 1.00 0.00 C ATOM 31 O GLY A 3 43.299 -27.677 -3.816 1.00 0.00 O ATOM 0 H GLY A 3 46.607 -28.548 -3.354 1.00 0.00 H new ATOM 0 HA2 GLY A 3 45.593 -27.653 -1.540 1.00 0.00 H new ATOM 0 HA3 GLY A 3 45.349 -26.145 -2.400 1.00 0.00 H new ATOM 35 N ASP A 4 43.056 -27.772 -1.582 1.00 0.00 N ATOM 36 CA ASP A 4 41.638 -28.115 -1.636 1.00 0.00 C ATOM 37 C ASP A 4 40.808 -27.028 -0.968 1.00 0.00 C ATOM 38 O ASP A 4 40.430 -27.149 0.198 1.00 0.00 O ATOM 39 CB ASP A 4 41.398 -29.453 -0.944 1.00 0.00 C ATOM 40 CG ASP A 4 40.598 -30.377 -1.852 1.00 0.00 C ATOM 41 OD1 ASP A 4 40.925 -30.457 -3.054 1.00 0.00 O ATOM 42 OD2 ASP A 4 39.646 -31.018 -1.359 1.00 0.00 O ATOM 0 H ASP A 4 43.434 -27.695 -0.638 1.00 0.00 H new ATOM 0 HA ASP A 4 41.336 -28.196 -2.680 1.00 0.00 H new ATOM 0 HB2 ASP A 4 42.352 -29.916 -0.691 1.00 0.00 H new ATOM 0 HB3 ASP A 4 40.861 -29.296 -0.008 1.00 0.00 H new ATOM 47 N ASP A 5 40.527 -25.966 -1.715 1.00 0.00 N ATOM 48 CA ASP A 5 39.742 -24.854 -1.203 1.00 0.00 C ATOM 49 C ASP A 5 39.077 -24.098 -2.348 1.00 0.00 C ATOM 50 O ASP A 5 39.463 -22.974 -2.666 1.00 0.00 O ATOM 51 CB ASP A 5 40.635 -23.910 -0.404 1.00 0.00 C ATOM 52 CG ASP A 5 39.794 -23.056 0.535 1.00 0.00 C ATOM 53 OD1 ASP A 5 38.674 -23.483 0.885 1.00 0.00 O ATOM 54 OD2 ASP A 5 40.257 -21.962 0.920 1.00 0.00 O ATOM 0 H ASP A 5 40.834 -25.854 -2.681 1.00 0.00 H new ATOM 0 HA ASP A 5 38.964 -25.249 -0.549 1.00 0.00 H new ATOM 0 HB2 ASP A 5 41.362 -24.485 0.169 1.00 0.00 H new ATOM 0 HB3 ASP A 5 41.198 -23.270 -1.083 1.00 0.00 H new ATOM 59 N PRO A 6 38.062 -24.709 -2.983 1.00 0.00 N ATOM 60 CA PRO A 6 37.338 -24.092 -4.098 1.00 0.00 C ATOM 61 C PRO A 6 36.234 -23.150 -3.622 1.00 0.00 C ATOM 62 O PRO A 6 35.731 -22.330 -4.391 1.00 0.00 O ATOM 63 CB PRO A 6 36.748 -25.280 -4.845 1.00 0.00 C ATOM 64 CG PRO A 6 36.632 -26.383 -3.838 1.00 0.00 C ATOM 65 CD PRO A 6 37.536 -26.046 -2.671 1.00 0.00 C ATOM 0 HA PRO A 6 37.991 -23.473 -4.714 1.00 0.00 H new ATOM 0 HB2 PRO A 6 35.774 -25.032 -5.266 1.00 0.00 H new ATOM 0 HB3 PRO A 6 37.388 -25.576 -5.676 1.00 0.00 H new ATOM 0 HG2 PRO A 6 35.600 -26.487 -3.503 1.00 0.00 H new ATOM 0 HG3 PRO A 6 36.921 -27.336 -4.281 1.00 0.00 H new ATOM 0 HD2 PRO A 6 36.985 -26.046 -1.730 1.00 0.00 H new ATOM 0 HD3 PRO A 6 38.340 -26.775 -2.569 1.00 0.00 H new ATOM 73 N ALA A 7 35.858 -23.274 -2.353 1.00 0.00 N ATOM 74 CA ALA A 7 34.811 -22.437 -1.776 1.00 0.00 C ATOM 75 C ALA A 7 35.182 -20.960 -1.863 1.00 0.00 C ATOM 76 O ALA A 7 34.317 -20.090 -1.759 1.00 0.00 O ATOM 77 CB ALA A 7 34.578 -22.825 -0.319 1.00 0.00 C ATOM 0 H ALA A 7 36.264 -23.947 -1.703 1.00 0.00 H new ATOM 0 HA ALA A 7 33.895 -22.596 -2.346 1.00 0.00 H new ATOM 0 HB1 ALA A 7 33.795 -22.196 0.104 1.00 0.00 H new ATOM 0 HB2 ALA A 7 34.272 -23.870 -0.265 1.00 0.00 H new ATOM 0 HB3 ALA A 7 35.500 -22.687 0.246 1.00 0.00 H new ATOM 83 N LYS A 8 36.471 -20.676 -2.048 1.00 0.00 N ATOM 84 CA LYS A 8 36.958 -19.305 -2.142 1.00 0.00 C ATOM 85 C LYS A 8 36.045 -18.452 -3.018 1.00 0.00 C ATOM 86 O LYS A 8 35.931 -17.242 -2.819 1.00 0.00 O ATOM 87 CB LYS A 8 38.375 -19.310 -2.704 1.00 0.00 C ATOM 88 CG LYS A 8 38.424 -19.871 -4.141 1.00 0.00 C ATOM 89 CD LYS A 8 39.446 -19.124 -5.013 1.00 0.00 C ATOM 90 CE LYS A 8 40.737 -18.785 -4.255 1.00 0.00 C ATOM 91 NZ LYS A 8 41.162 -19.912 -3.377 1.00 0.00 N ATOM 0 H LYS A 8 37.199 -21.385 -2.136 1.00 0.00 H new ATOM 0 HA LYS A 8 36.961 -18.868 -1.144 1.00 0.00 H new ATOM 0 HB2 LYS A 8 38.771 -18.295 -2.697 1.00 0.00 H new ATOM 0 HB3 LYS A 8 39.019 -19.908 -2.059 1.00 0.00 H new ATOM 0 HG2 LYS A 8 38.680 -20.930 -4.109 1.00 0.00 H new ATOM 0 HG3 LYS A 8 37.436 -19.795 -4.594 1.00 0.00 H new ATOM 0 HD2 LYS A 8 39.690 -19.734 -5.883 1.00 0.00 H new ATOM 0 HD3 LYS A 8 38.996 -18.204 -5.385 1.00 0.00 H new ATOM 0 HE2 LYS A 8 41.530 -18.557 -4.967 1.00 0.00 H new ATOM 0 HE3 LYS A 8 40.583 -17.890 -3.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 40.904 -19.701 -2.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 40.687 -20.786 -3.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 42.192 -20.036 -3.446 1.00 0.00 H new ATOM 105 N ALA A 9 35.400 -19.089 -3.984 1.00 0.00 N ATOM 106 CA ALA A 9 34.497 -18.393 -4.893 1.00 0.00 C ATOM 107 C ALA A 9 33.178 -18.080 -4.197 1.00 0.00 C ATOM 108 O ALA A 9 32.880 -16.923 -3.901 1.00 0.00 O ATOM 109 CB ALA A 9 34.240 -19.248 -6.130 1.00 0.00 C ATOM 0 H ALA A 9 35.485 -20.090 -4.160 1.00 0.00 H new ATOM 0 HA ALA A 9 34.964 -17.456 -5.196 1.00 0.00 H new ATOM 0 HB1 ALA A 9 33.565 -18.720 -6.803 1.00 0.00 H new ATOM 0 HB2 ALA A 9 35.183 -19.442 -6.641 1.00 0.00 H new ATOM 0 HB3 ALA A 9 33.788 -20.194 -5.831 1.00 0.00 H new ATOM 115 N ALA A 10 32.390 -19.119 -3.943 1.00 0.00 N ATOM 116 CA ALA A 10 31.096 -18.962 -3.286 1.00 0.00 C ATOM 117 C ALA A 10 31.228 -18.138 -2.010 1.00 0.00 C ATOM 118 O ALA A 10 30.263 -17.523 -1.558 1.00 0.00 O ATOM 119 CB ALA A 10 30.511 -20.333 -2.959 1.00 0.00 C ATOM 0 H ALA A 10 32.625 -20.082 -4.183 1.00 0.00 H new ATOM 0 HA ALA A 10 30.428 -18.435 -3.967 1.00 0.00 H new ATOM 0 HB1 ALA A 10 29.545 -20.209 -2.469 1.00 0.00 H new ATOM 0 HB2 ALA A 10 30.380 -20.902 -3.880 1.00 0.00 H new ATOM 0 HB3 ALA A 10 31.189 -20.869 -2.295 1.00 0.00 H new ATOM 125 N PHE A 11 32.424 -18.131 -1.427 1.00 0.00 N ATOM 126 CA PHE A 11 32.668 -17.381 -0.195 1.00 0.00 C ATOM 127 C PHE A 11 32.829 -15.895 -0.491 1.00 0.00 C ATOM 128 O PHE A 11 32.350 -15.048 0.263 1.00 0.00 O ATOM 129 CB PHE A 11 33.920 -17.907 0.509 1.00 0.00 C ATOM 130 CG PHE A 11 33.644 -18.360 1.931 1.00 0.00 C ATOM 131 CD1 PHE A 11 33.023 -19.581 2.164 1.00 0.00 C ATOM 132 CD2 PHE A 11 34.007 -17.558 3.010 1.00 0.00 C ATOM 133 CE1 PHE A 11 32.769 -19.997 3.461 1.00 0.00 C ATOM 134 CE2 PHE A 11 33.751 -17.979 4.305 1.00 0.00 C ATOM 135 CZ PHE A 11 33.133 -19.196 4.530 1.00 0.00 C ATOM 0 H PHE A 11 33.237 -18.633 -1.785 1.00 0.00 H new ATOM 0 HA PHE A 11 31.807 -17.516 0.460 1.00 0.00 H new ATOM 0 HB2 PHE A 11 34.329 -18.741 -0.061 1.00 0.00 H new ATOM 0 HB3 PHE A 11 34.680 -17.126 0.522 1.00 0.00 H new ATOM 0 HD1 PHE A 11 32.738 -20.207 1.332 1.00 0.00 H new ATOM 0 HD2 PHE A 11 34.489 -16.607 2.837 1.00 0.00 H new ATOM 0 HE1 PHE A 11 32.287 -20.947 3.638 1.00 0.00 H new ATOM 0 HE2 PHE A 11 34.034 -17.356 5.140 1.00 0.00 H new ATOM 0 HZ PHE A 11 32.934 -19.522 5.540 1.00 0.00 H new ATOM 145 N ASN A 12 33.511 -15.581 -1.588 1.00 0.00 N ATOM 146 CA ASN A 12 33.737 -14.190 -1.976 1.00 0.00 C ATOM 147 C ASN A 12 32.541 -13.644 -2.744 1.00 0.00 C ATOM 148 O ASN A 12 32.024 -12.574 -2.424 1.00 0.00 O ATOM 149 CB ASN A 12 34.998 -14.086 -2.830 1.00 0.00 C ATOM 150 CG ASN A 12 35.699 -12.758 -2.573 1.00 0.00 C ATOM 151 OD1 ASN A 12 35.053 -11.720 -2.432 1.00 0.00 O ATOM 152 ND2 ASN A 12 37.025 -12.790 -2.512 1.00 0.00 N ATOM 0 H ASN A 12 33.917 -16.268 -2.224 1.00 0.00 H new ATOM 0 HA ASN A 12 33.866 -13.595 -1.072 1.00 0.00 H new ATOM 0 HB2 ASN A 12 35.671 -14.912 -2.599 1.00 0.00 H new ATOM 0 HB3 ASN A 12 34.739 -14.171 -3.885 1.00 0.00 H new ATOM 0 HD21 ASN A 12 37.549 -11.931 -2.342 1.00 0.00 H new ATOM 0 HD22 ASN A 12 37.520 -13.673 -2.635 1.00 0.00 H new ATOM 159 N SER A 13 32.105 -14.382 -3.761 1.00 0.00 N ATOM 160 CA SER A 13 30.969 -13.965 -4.579 1.00 0.00 C ATOM 161 C SER A 13 29.729 -13.766 -3.719 1.00 0.00 C ATOM 162 O SER A 13 28.880 -12.929 -4.023 1.00 0.00 O ATOM 163 CB SER A 13 30.684 -15.011 -5.651 1.00 0.00 C ATOM 164 OG SER A 13 31.788 -15.890 -5.799 1.00 0.00 O ATOM 0 H SER A 13 32.520 -15.271 -4.039 1.00 0.00 H new ATOM 0 HA SER A 13 31.221 -13.017 -5.055 1.00 0.00 H new ATOM 0 HB2 SER A 13 29.793 -15.580 -5.384 1.00 0.00 H new ATOM 0 HB3 SER A 13 30.475 -14.518 -6.601 1.00 0.00 H new ATOM 0 HG SER A 13 31.863 -16.458 -5.004 1.00 0.00 H new ATOM 170 N LEU A 14 29.623 -14.546 -2.649 1.00 0.00 N ATOM 171 CA LEU A 14 28.477 -14.460 -1.750 1.00 0.00 C ATOM 172 C LEU A 14 28.544 -13.190 -0.911 1.00 0.00 C ATOM 173 O LEU A 14 27.532 -12.525 -0.692 1.00 0.00 O ATOM 174 CB LEU A 14 28.439 -15.685 -0.838 1.00 0.00 C ATOM 175 CG LEU A 14 27.301 -15.586 0.197 1.00 0.00 C ATOM 176 CD1 LEU A 14 25.925 -15.581 -0.484 1.00 0.00 C ATOM 177 CD2 LEU A 14 27.372 -16.731 1.219 1.00 0.00 C ATOM 0 H LEU A 14 30.316 -15.245 -2.383 1.00 0.00 H new ATOM 0 HA LEU A 14 27.568 -14.429 -2.351 1.00 0.00 H new ATOM 0 HB2 LEU A 14 28.307 -16.584 -1.440 1.00 0.00 H new ATOM 0 HB3 LEU A 14 29.394 -15.785 -0.322 1.00 0.00 H new ATOM 0 HG LEU A 14 27.432 -14.641 0.724 1.00 0.00 H new ATOM 0 HD11 LEU A 14 25.144 -15.510 0.273 1.00 0.00 H new ATOM 0 HD12 LEU A 14 25.855 -14.727 -1.158 1.00 0.00 H new ATOM 0 HD13 LEU A 14 25.797 -16.502 -1.052 1.00 0.00 H new ATOM 0 HD21 LEU A 14 26.556 -16.631 1.934 1.00 0.00 H new ATOM 0 HD22 LEU A 14 27.286 -17.686 0.701 1.00 0.00 H new ATOM 0 HD23 LEU A 14 28.324 -16.689 1.747 1.00 0.00 H new ATOM 189 N GLN A 15 29.743 -12.857 -0.440 1.00 0.00 N ATOM 190 CA GLN A 15 29.939 -11.666 0.381 1.00 0.00 C ATOM 191 C GLN A 15 29.973 -10.417 -0.490 1.00 0.00 C ATOM 192 O GLN A 15 29.453 -9.369 -0.108 1.00 0.00 O ATOM 193 CB GLN A 15 31.241 -11.788 1.170 1.00 0.00 C ATOM 194 CG GLN A 15 31.456 -10.584 2.083 1.00 0.00 C ATOM 195 CD GLN A 15 32.934 -10.430 2.413 1.00 0.00 C ATOM 196 OE1 GLN A 15 33.800 -10.748 1.599 1.00 0.00 O ATOM 197 NE2 GLN A 15 33.224 -9.942 3.614 1.00 0.00 N ATOM 0 H GLN A 15 30.592 -13.395 -0.613 1.00 0.00 H new ATOM 0 HA GLN A 15 29.105 -11.581 1.077 1.00 0.00 H new ATOM 0 HB2 GLN A 15 31.222 -12.700 1.767 1.00 0.00 H new ATOM 0 HB3 GLN A 15 32.079 -11.877 0.479 1.00 0.00 H new ATOM 0 HG2 GLN A 15 31.089 -9.680 1.597 1.00 0.00 H new ATOM 0 HG3 GLN A 15 30.882 -10.708 3.001 1.00 0.00 H new ATOM 0 HE21 GLN A 15 32.473 -9.691 4.258 1.00 0.00 H new ATOM 0 HE22 GLN A 15 34.197 -9.818 3.893 1.00 0.00 H new ATOM 206 N ALA A 16 30.588 -10.533 -1.662 1.00 0.00 N ATOM 207 CA ALA A 16 30.690 -9.409 -2.588 1.00 0.00 C ATOM 208 C ALA A 16 29.382 -9.199 -3.351 1.00 0.00 C ATOM 209 O ALA A 16 29.278 -8.287 -4.171 1.00 0.00 O ATOM 210 CB ALA A 16 31.830 -9.647 -3.573 1.00 0.00 C ATOM 0 H ALA A 16 31.024 -11.393 -1.994 1.00 0.00 H new ATOM 0 HA ALA A 16 30.893 -8.510 -2.006 1.00 0.00 H new ATOM 0 HB1 ALA A 16 31.899 -8.804 -4.260 1.00 0.00 H new ATOM 0 HB2 ALA A 16 32.768 -9.748 -3.027 1.00 0.00 H new ATOM 0 HB3 ALA A 16 31.639 -10.560 -4.137 1.00 0.00 H new ATOM 216 N SER A 17 28.382 -10.040 -3.084 1.00 0.00 N ATOM 217 CA SER A 17 27.091 -9.928 -3.756 1.00 0.00 C ATOM 218 C SER A 17 26.263 -8.813 -3.129 1.00 0.00 C ATOM 219 O SER A 17 26.140 -7.727 -3.693 1.00 0.00 O ATOM 220 CB SER A 17 26.340 -11.251 -3.664 1.00 0.00 C ATOM 221 OG SER A 17 25.019 -11.104 -4.164 1.00 0.00 O ATOM 0 H SER A 17 28.443 -10.803 -2.409 1.00 0.00 H new ATOM 0 HA SER A 17 27.262 -9.688 -4.805 1.00 0.00 H new ATOM 0 HB2 SER A 17 26.868 -12.017 -4.232 1.00 0.00 H new ATOM 0 HB3 SER A 17 26.308 -11.588 -2.628 1.00 0.00 H new ATOM 0 HG SER A 17 24.548 -11.961 -4.101 1.00 0.00 H new ATOM 227 N ALA A 18 25.696 -9.088 -1.959 1.00 0.00 N ATOM 228 CA ALA A 18 24.878 -8.106 -1.251 1.00 0.00 C ATOM 229 C ALA A 18 25.723 -6.907 -0.828 1.00 0.00 C ATOM 230 O ALA A 18 25.190 -5.834 -0.544 1.00 0.00 O ATOM 231 CB ALA A 18 24.236 -8.744 -0.023 1.00 0.00 C ATOM 0 H ALA A 18 25.787 -9.984 -1.479 1.00 0.00 H new ATOM 0 HA ALA A 18 24.095 -7.761 -1.926 1.00 0.00 H new ATOM 0 HB1 ALA A 18 23.629 -8.003 0.497 1.00 0.00 H new ATOM 0 HB2 ALA A 18 23.605 -9.577 -0.334 1.00 0.00 H new ATOM 0 HB3 ALA A 18 25.015 -9.109 0.647 1.00 0.00 H new ATOM 237 N THR A 19 27.040 -7.091 -0.785 1.00 0.00 N ATOM 238 CA THR A 19 27.950 -6.020 -0.394 1.00 0.00 C ATOM 239 C THR A 19 28.485 -5.309 -1.634 1.00 0.00 C ATOM 240 O THR A 19 29.635 -4.871 -1.667 1.00 0.00 O ATOM 241 CB THR A 19 29.103 -6.604 0.433 1.00 0.00 C ATOM 242 OG1 THR A 19 28.588 -7.474 1.427 1.00 0.00 O ATOM 243 CG2 THR A 19 29.952 -5.511 1.095 1.00 0.00 C ATOM 0 H THR A 19 27.500 -7.972 -1.016 1.00 0.00 H new ATOM 0 HA THR A 19 27.413 -5.292 0.214 1.00 0.00 H new ATOM 0 HB THR A 19 29.749 -7.156 -0.250 1.00 0.00 H new ATOM 0 HG1 THR A 19 28.543 -8.386 1.072 1.00 0.00 H new ATOM 0 HG21 THR A 19 30.755 -5.972 1.669 1.00 0.00 H new ATOM 0 HG22 THR A 19 30.379 -4.867 0.327 1.00 0.00 H new ATOM 0 HG23 THR A 19 29.326 -4.917 1.760 1.00 0.00 H new ATOM 251 N GLU A 20 27.640 -5.194 -2.655 1.00 0.00 N ATOM 252 CA GLU A 20 28.024 -4.532 -3.897 1.00 0.00 C ATOM 253 C GLU A 20 27.866 -3.019 -3.778 1.00 0.00 C ATOM 254 O GLU A 20 28.246 -2.274 -4.682 1.00 0.00 O ATOM 255 CB GLU A 20 27.164 -5.053 -5.047 1.00 0.00 C ATOM 256 CG GLU A 20 28.009 -5.661 -6.169 1.00 0.00 C ATOM 257 CD GLU A 20 29.142 -4.719 -6.559 1.00 0.00 C ATOM 258 OE1 GLU A 20 28.911 -3.825 -7.400 1.00 0.00 O ATOM 259 OE2 GLU A 20 30.259 -4.877 -6.023 1.00 0.00 O ATOM 0 H GLU A 20 26.685 -5.551 -2.646 1.00 0.00 H new ATOM 0 HA GLU A 20 29.072 -4.754 -4.096 1.00 0.00 H new ATOM 0 HB2 GLU A 20 26.470 -5.804 -4.669 1.00 0.00 H new ATOM 0 HB3 GLU A 20 26.563 -4.237 -5.448 1.00 0.00 H new ATOM 0 HG2 GLU A 20 28.419 -6.617 -5.845 1.00 0.00 H new ATOM 0 HG3 GLU A 20 27.381 -5.861 -7.037 1.00 0.00 H new ATOM 266 N TYR A 21 27.313 -2.568 -2.659 1.00 0.00 N ATOM 267 CA TYR A 21 27.113 -1.145 -2.419 1.00 0.00 C ATOM 268 C TYR A 21 28.218 -0.597 -1.523 1.00 0.00 C ATOM 269 O TYR A 21 28.472 0.606 -1.500 1.00 0.00 O ATOM 270 CB TYR A 21 25.752 -0.917 -1.768 1.00 0.00 C ATOM 271 CG TYR A 21 24.628 -0.847 -2.777 1.00 0.00 C ATOM 272 CD1 TYR A 21 24.341 0.349 -3.418 1.00 0.00 C ATOM 273 CD2 TYR A 21 23.880 -1.979 -3.067 1.00 0.00 C ATOM 274 CE1 TYR A 21 23.312 0.411 -4.344 1.00 0.00 C ATOM 275 CE2 TYR A 21 22.853 -1.912 -3.992 1.00 0.00 C ATOM 276 CZ TYR A 21 22.574 -0.719 -4.626 1.00 0.00 C ATOM 277 OH TYR A 21 21.552 -0.657 -5.546 1.00 0.00 O ATOM 0 H TYR A 21 26.994 -3.171 -1.900 1.00 0.00 H new ATOM 0 HA TYR A 21 27.147 -0.619 -3.373 1.00 0.00 H new ATOM 0 HB2 TYR A 21 25.552 -1.723 -1.062 1.00 0.00 H new ATOM 0 HB3 TYR A 21 25.779 0.010 -1.195 1.00 0.00 H new ATOM 0 HD1 TYR A 21 24.920 1.233 -3.195 1.00 0.00 H new ATOM 0 HD2 TYR A 21 24.099 -2.913 -2.571 1.00 0.00 H new ATOM 0 HE1 TYR A 21 23.089 1.342 -4.844 1.00 0.00 H new ATOM 0 HE2 TYR A 21 22.270 -2.793 -4.217 1.00 0.00 H new ATOM 0 HH TYR A 21 21.133 -1.539 -5.629 1.00 0.00 H new ATOM 287 N ILE A 22 28.867 -1.488 -0.777 1.00 0.00 N ATOM 288 CA ILE A 22 29.942 -1.094 0.131 1.00 0.00 C ATOM 289 C ILE A 22 31.281 -1.028 -0.609 1.00 0.00 C ATOM 290 O ILE A 22 32.064 -0.104 -0.396 1.00 0.00 O ATOM 291 CB ILE A 22 30.018 -2.101 1.300 1.00 0.00 C ATOM 292 CG1 ILE A 22 28.760 -2.009 2.201 1.00 0.00 C ATOM 293 CG2 ILE A 22 31.304 -1.914 2.132 1.00 0.00 C ATOM 294 CD1 ILE A 22 28.816 -0.841 3.190 1.00 0.00 C ATOM 0 H ILE A 22 28.667 -2.488 -0.783 1.00 0.00 H new ATOM 0 HA ILE A 22 29.729 -0.100 0.525 1.00 0.00 H new ATOM 0 HB ILE A 22 30.051 -3.099 0.864 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.876 -1.903 1.572 1.00 0.00 H new ATOM 0 HG13 ILE A 22 28.647 -2.941 2.754 1.00 0.00 H new ATOM 0 HG21 ILE A 22 31.321 -2.640 2.944 1.00 0.00 H new ATOM 0 HG22 ILE A 22 32.175 -2.063 1.494 1.00 0.00 H new ATOM 0 HG23 ILE A 22 31.326 -0.906 2.546 1.00 0.00 H new ATOM 0 HD11 ILE A 22 27.907 -0.830 3.792 1.00 0.00 H new ATOM 0 HD12 ILE A 22 29.682 -0.957 3.842 1.00 0.00 H new ATOM 0 HD13 ILE A 22 28.899 0.097 2.641 1.00 0.00 H new ATOM 306 N GLY A 23 31.543 -2.016 -1.460 1.00 0.00 N ATOM 307 CA GLY A 23 32.791 -2.094 -2.213 1.00 0.00 C ATOM 308 C GLY A 23 33.225 -0.762 -2.805 1.00 0.00 C ATOM 309 O GLY A 23 34.401 -0.423 -2.757 1.00 0.00 O ATOM 0 H GLY A 23 30.898 -2.784 -1.647 1.00 0.00 H new ATOM 0 HA2 GLY A 23 33.579 -2.466 -1.558 1.00 0.00 H new ATOM 0 HA3 GLY A 23 32.676 -2.820 -3.018 1.00 0.00 H new ATOM 313 N TYR A 24 32.304 -0.011 -3.386 1.00 0.00 N ATOM 314 CA TYR A 24 32.674 1.264 -3.992 1.00 0.00 C ATOM 315 C TYR A 24 33.390 2.150 -2.975 1.00 0.00 C ATOM 316 O TYR A 24 34.411 2.761 -3.289 1.00 0.00 O ATOM 317 CB TYR A 24 31.445 1.962 -4.574 1.00 0.00 C ATOM 318 CG TYR A 24 30.834 1.179 -5.720 1.00 0.00 C ATOM 319 CD1 TYR A 24 31.551 1.013 -6.896 1.00 0.00 C ATOM 320 CD2 TYR A 24 29.566 0.619 -5.603 1.00 0.00 C ATOM 321 CE1 TYR A 24 31.005 0.297 -7.947 1.00 0.00 C ATOM 322 CE2 TYR A 24 29.027 -0.096 -6.659 1.00 0.00 C ATOM 323 CZ TYR A 24 29.747 -0.254 -7.824 1.00 0.00 C ATOM 324 OH TYR A 24 29.207 -0.967 -8.870 1.00 0.00 O ATOM 0 H TYR A 24 31.315 -0.252 -3.452 1.00 0.00 H new ATOM 0 HA TYR A 24 33.364 1.073 -4.813 1.00 0.00 H new ATOM 0 HB2 TYR A 24 30.700 2.097 -3.790 1.00 0.00 H new ATOM 0 HB3 TYR A 24 31.724 2.956 -4.923 1.00 0.00 H new ATOM 0 HD1 TYR A 24 32.537 1.443 -6.992 1.00 0.00 H new ATOM 0 HD2 TYR A 24 29.003 0.742 -4.690 1.00 0.00 H new ATOM 0 HE1 TYR A 24 31.564 0.170 -8.863 1.00 0.00 H new ATOM 0 HE2 TYR A 24 28.042 -0.530 -6.570 1.00 0.00 H new ATOM 0 HH TYR A 24 29.063 -1.896 -8.593 1.00 0.00 H new ATOM 334 N ALA A 25 32.870 2.200 -1.754 1.00 0.00 N ATOM 335 CA ALA A 25 33.483 2.992 -0.693 1.00 0.00 C ATOM 336 C ALA A 25 34.451 2.138 0.124 1.00 0.00 C ATOM 337 O ALA A 25 35.237 2.660 0.915 1.00 0.00 O ATOM 338 CB ALA A 25 32.401 3.561 0.218 1.00 0.00 C ATOM 0 H ALA A 25 32.025 1.702 -1.474 1.00 0.00 H new ATOM 0 HA ALA A 25 34.040 3.811 -1.148 1.00 0.00 H new ATOM 0 HB1 ALA A 25 32.864 4.151 1.008 1.00 0.00 H new ATOM 0 HB2 ALA A 25 31.732 4.195 -0.364 1.00 0.00 H new ATOM 0 HB3 ALA A 25 31.832 2.744 0.662 1.00 0.00 H new ATOM 344 N TRP A 26 34.368 0.819 -0.048 1.00 0.00 N ATOM 345 CA TRP A 26 35.192 -0.120 0.679 1.00 0.00 C ATOM 346 C TRP A 26 36.479 -0.425 -0.076 1.00 0.00 C ATOM 347 O TRP A 26 37.475 -0.835 0.520 1.00 0.00 O ATOM 348 CB TRP A 26 34.340 -1.351 0.878 1.00 0.00 C ATOM 349 CG TRP A 26 35.089 -2.610 1.017 1.00 0.00 C ATOM 350 CD1 TRP A 26 34.879 -3.708 0.279 1.00 0.00 C ATOM 351 CD2 TRP A 26 36.170 -2.910 1.920 1.00 0.00 C ATOM 352 NE1 TRP A 26 35.704 -4.683 0.708 1.00 0.00 N ATOM 353 CE2 TRP A 26 36.520 -4.238 1.699 1.00 0.00 C ATOM 354 CE3 TRP A 26 36.858 -2.196 2.897 1.00 0.00 C ATOM 355 CZ2 TRP A 26 37.521 -4.871 2.415 1.00 0.00 C ATOM 356 CZ3 TRP A 26 37.869 -2.816 3.621 1.00 0.00 C ATOM 357 CH2 TRP A 26 38.195 -4.145 3.383 1.00 0.00 C ATOM 0 H TRP A 26 33.720 0.379 -0.702 1.00 0.00 H new ATOM 0 HA TRP A 26 35.512 0.285 1.639 1.00 0.00 H new ATOM 0 HB2 TRP A 26 33.727 -1.210 1.768 1.00 0.00 H new ATOM 0 HB3 TRP A 26 33.658 -1.443 0.033 1.00 0.00 H new ATOM 0 HD1 TRP A 26 34.166 -3.797 -0.527 1.00 0.00 H new ATOM 0 HE1 TRP A 26 35.715 -5.633 0.337 1.00 0.00 H new ATOM 0 HE3 TRP A 26 36.607 -1.164 3.092 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 37.770 -5.904 2.224 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 38.406 -2.260 4.375 1.00 0.00 H new ATOM 0 HH2 TRP A 26 38.980 -4.616 3.957 1.00 0.00 H new ATOM 368 N ALA A 27 36.450 -0.237 -1.383 1.00 0.00 N ATOM 369 CA ALA A 27 37.614 -0.510 -2.206 1.00 0.00 C ATOM 370 C ALA A 27 38.529 0.706 -2.262 1.00 0.00 C ATOM 371 O ALA A 27 39.722 0.605 -1.975 1.00 0.00 O ATOM 372 CB ALA A 27 37.179 -0.910 -3.617 1.00 0.00 C ATOM 0 H ALA A 27 35.636 0.102 -1.896 1.00 0.00 H new ATOM 0 HA ALA A 27 38.167 -1.336 -1.759 1.00 0.00 H new ATOM 0 HB1 ALA A 27 38.060 -1.112 -4.226 1.00 0.00 H new ATOM 0 HB2 ALA A 27 36.559 -1.805 -3.567 1.00 0.00 H new ATOM 0 HB3 ALA A 27 36.607 -0.098 -4.065 1.00 0.00 H new ATOM 378 N MET A 28 37.971 1.860 -2.629 1.00 0.00 N ATOM 379 CA MET A 28 38.750 3.095 -2.714 1.00 0.00 C ATOM 380 C MET A 28 39.575 3.268 -1.446 1.00 0.00 C ATOM 381 O MET A 28 40.662 3.843 -1.470 1.00 0.00 O ATOM 382 CB MET A 28 37.817 4.302 -2.901 1.00 0.00 C ATOM 383 CG MET A 28 38.003 4.995 -4.262 1.00 0.00 C ATOM 384 SD MET A 28 38.099 3.833 -5.637 1.00 0.00 S ATOM 385 CE MET A 28 37.634 4.895 -7.012 1.00 0.00 C ATOM 0 H MET A 28 36.986 1.965 -2.871 1.00 0.00 H new ATOM 0 HA MET A 28 39.418 3.034 -3.573 1.00 0.00 H new ATOM 0 HB2 MET A 28 36.782 3.974 -2.804 1.00 0.00 H new ATOM 0 HB3 MET A 28 37.999 5.023 -2.104 1.00 0.00 H new ATOM 0 HG2 MET A 28 37.173 5.681 -4.431 1.00 0.00 H new ATOM 0 HG3 MET A 28 38.912 5.595 -4.237 1.00 0.00 H new ATOM 0 HE1 MET A 28 37.647 4.319 -7.937 1.00 0.00 H new ATOM 0 HE2 MET A 28 36.632 5.290 -6.844 1.00 0.00 H new ATOM 0 HE3 MET A 28 38.341 5.721 -7.089 1.00 0.00 H new ATOM 395 N VAL A 29 39.050 2.749 -0.343 1.00 0.00 N ATOM 396 CA VAL A 29 39.726 2.821 0.944 1.00 0.00 C ATOM 397 C VAL A 29 40.960 1.914 0.918 1.00 0.00 C ATOM 398 O VAL A 29 42.031 2.290 1.394 1.00 0.00 O ATOM 399 CB VAL A 29 38.719 2.425 2.051 1.00 0.00 C ATOM 400 CG1 VAL A 29 39.225 1.301 2.963 1.00 0.00 C ATOM 401 CG2 VAL A 29 38.346 3.646 2.886 1.00 0.00 C ATOM 0 H VAL A 29 38.150 2.270 -0.316 1.00 0.00 H new ATOM 0 HA VAL A 29 40.075 3.832 1.154 1.00 0.00 H new ATOM 0 HB VAL A 29 37.838 2.038 1.540 1.00 0.00 H new ATOM 0 HG11 VAL A 29 38.469 1.075 3.715 1.00 0.00 H new ATOM 0 HG12 VAL A 29 39.422 0.410 2.367 1.00 0.00 H new ATOM 0 HG13 VAL A 29 40.144 1.618 3.456 1.00 0.00 H new ATOM 0 HG21 VAL A 29 37.637 3.354 3.661 1.00 0.00 H new ATOM 0 HG22 VAL A 29 39.242 4.057 3.350 1.00 0.00 H new ATOM 0 HG23 VAL A 29 37.891 4.401 2.244 1.00 0.00 H new ATOM 411 N VAL A 30 40.793 0.720 0.357 1.00 0.00 N ATOM 412 CA VAL A 30 41.872 -0.244 0.259 1.00 0.00 C ATOM 413 C VAL A 30 42.952 0.259 -0.689 1.00 0.00 C ATOM 414 O VAL A 30 44.141 0.207 -0.372 1.00 0.00 O ATOM 415 CB VAL A 30 41.311 -1.570 -0.235 1.00 0.00 C ATOM 416 CG1 VAL A 30 42.422 -2.593 -0.378 1.00 0.00 C ATOM 417 CG2 VAL A 30 40.228 -2.080 0.714 1.00 0.00 C ATOM 0 H VAL A 30 39.909 0.399 -0.039 1.00 0.00 H new ATOM 0 HA VAL A 30 42.323 -0.383 1.242 1.00 0.00 H new ATOM 0 HB VAL A 30 40.860 -1.412 -1.215 1.00 0.00 H new ATOM 0 HG11 VAL A 30 42.005 -3.536 -0.732 1.00 0.00 H new ATOM 0 HG12 VAL A 30 43.160 -2.231 -1.094 1.00 0.00 H new ATOM 0 HG13 VAL A 30 42.900 -2.748 0.589 1.00 0.00 H new ATOM 0 HG21 VAL A 30 39.838 -3.029 0.345 1.00 0.00 H new ATOM 0 HG22 VAL A 30 40.653 -2.224 1.707 1.00 0.00 H new ATOM 0 HG23 VAL A 30 39.419 -1.352 0.768 1.00 0.00 H new ATOM 427 N VAL A 31 42.535 0.750 -1.853 1.00 0.00 N ATOM 428 CA VAL A 31 43.465 1.265 -2.843 1.00 0.00 C ATOM 429 C VAL A 31 44.382 2.302 -2.214 1.00 0.00 C ATOM 430 O VAL A 31 45.524 2.480 -2.638 1.00 0.00 O ATOM 431 CB VAL A 31 42.688 1.879 -3.999 1.00 0.00 C ATOM 432 CG1 VAL A 31 43.642 2.453 -5.034 1.00 0.00 C ATOM 433 CG2 VAL A 31 41.770 0.842 -4.640 1.00 0.00 C ATOM 0 H VAL A 31 41.555 0.800 -2.131 1.00 0.00 H new ATOM 0 HA VAL A 31 44.078 0.446 -3.219 1.00 0.00 H new ATOM 0 HB VAL A 31 42.072 2.689 -3.607 1.00 0.00 H new ATOM 0 HG11 VAL A 31 43.070 2.888 -5.854 1.00 0.00 H new ATOM 0 HG12 VAL A 31 44.259 3.224 -4.572 1.00 0.00 H new ATOM 0 HG13 VAL A 31 44.282 1.659 -5.419 1.00 0.00 H new ATOM 0 HG21 VAL A 31 41.223 1.300 -5.464 1.00 0.00 H new ATOM 0 HG22 VAL A 31 42.367 0.012 -5.017 1.00 0.00 H new ATOM 0 HG23 VAL A 31 41.063 0.473 -3.897 1.00 0.00 H new ATOM 443 N ILE A 32 43.872 2.975 -1.196 1.00 0.00 N ATOM 444 CA ILE A 32 44.633 3.997 -0.486 1.00 0.00 C ATOM 445 C ILE A 32 45.675 3.332 0.409 1.00 0.00 C ATOM 446 O ILE A 32 46.741 3.892 0.660 1.00 0.00 O ATOM 447 CB ILE A 32 43.675 4.873 0.331 1.00 0.00 C ATOM 448 CG1 ILE A 32 42.862 5.767 -0.601 1.00 0.00 C ATOM 449 CG2 ILE A 32 44.424 5.728 1.353 1.00 0.00 C ATOM 450 CD1 ILE A 32 41.793 6.541 0.166 1.00 0.00 C ATOM 0 H ILE A 32 42.927 2.832 -0.839 1.00 0.00 H new ATOM 0 HA ILE A 32 45.156 4.634 -1.199 1.00 0.00 H new ATOM 0 HB ILE A 32 43.004 4.211 0.878 1.00 0.00 H new ATOM 0 HG12 ILE A 32 43.526 6.466 -1.109 1.00 0.00 H new ATOM 0 HG13 ILE A 32 42.390 5.158 -1.372 1.00 0.00 H new ATOM 0 HG21 ILE A 32 43.711 6.334 1.912 1.00 0.00 H new ATOM 0 HG22 ILE A 32 44.967 5.080 2.041 1.00 0.00 H new ATOM 0 HG23 ILE A 32 45.128 6.380 0.836 1.00 0.00 H new ATOM 0 HD11 ILE A 32 41.231 7.168 -0.526 1.00 0.00 H new ATOM 0 HD12 ILE A 32 41.115 5.840 0.652 1.00 0.00 H new ATOM 0 HD13 ILE A 32 42.269 7.168 0.920 1.00 0.00 H new ATOM 462 N VAL A 33 45.360 2.127 0.874 1.00 0.00 N ATOM 463 CA VAL A 33 46.257 1.370 1.724 1.00 0.00 C ATOM 464 C VAL A 33 47.283 0.642 0.859 1.00 0.00 C ATOM 465 O VAL A 33 48.392 0.355 1.307 1.00 0.00 O ATOM 466 CB VAL A 33 45.426 0.388 2.552 1.00 0.00 C ATOM 467 CG1 VAL A 33 46.302 -0.680 3.186 1.00 0.00 C ATOM 468 CG2 VAL A 33 44.637 1.132 3.625 1.00 0.00 C ATOM 0 H VAL A 33 44.479 1.654 0.671 1.00 0.00 H new ATOM 0 HA VAL A 33 46.799 2.030 2.401 1.00 0.00 H new ATOM 0 HB VAL A 33 44.726 -0.108 1.879 1.00 0.00 H new ATOM 0 HG11 VAL A 33 45.681 -1.362 3.767 1.00 0.00 H new ATOM 0 HG12 VAL A 33 46.819 -1.237 2.405 1.00 0.00 H new ATOM 0 HG13 VAL A 33 47.034 -0.208 3.841 1.00 0.00 H new ATOM 0 HG21 VAL A 33 44.051 0.419 4.205 1.00 0.00 H new ATOM 0 HG22 VAL A 33 45.327 1.658 4.285 1.00 0.00 H new ATOM 0 HG23 VAL A 33 43.969 1.851 3.152 1.00 0.00 H new ATOM 478 N GLY A 34 46.911 0.356 -0.384 1.00 0.00 N ATOM 479 CA GLY A 34 47.810 -0.326 -1.307 1.00 0.00 C ATOM 480 C GLY A 34 48.975 0.584 -1.663 1.00 0.00 C ATOM 481 O GLY A 34 50.104 0.126 -1.837 1.00 0.00 O ATOM 0 H GLY A 34 45.997 0.585 -0.774 1.00 0.00 H new ATOM 0 HA2 GLY A 34 48.181 -1.246 -0.854 1.00 0.00 H new ATOM 0 HA3 GLY A 34 47.270 -0.611 -2.210 1.00 0.00 H new ATOM 485 N ALA A 35 48.695 1.881 -1.753 1.00 0.00 N ATOM 486 CA ALA A 35 49.722 2.862 -2.070 1.00 0.00 C ATOM 487 C ALA A 35 50.864 2.737 -1.073 1.00 0.00 C ATOM 488 O ALA A 35 52.028 2.935 -1.417 1.00 0.00 O ATOM 489 CB ALA A 35 49.134 4.269 -2.017 1.00 0.00 C ATOM 0 H ALA A 35 47.765 2.275 -1.610 1.00 0.00 H new ATOM 0 HA ALA A 35 50.099 2.678 -3.076 1.00 0.00 H new ATOM 0 HB1 ALA A 35 49.910 4.997 -2.256 1.00 0.00 H new ATOM 0 HB2 ALA A 35 48.323 4.352 -2.741 1.00 0.00 H new ATOM 0 HB3 ALA A 35 48.748 4.465 -1.016 1.00 0.00 H new ATOM 495 N THR A 36 50.514 2.392 0.163 1.00 0.00 N ATOM 496 CA THR A 36 51.496 2.219 1.228 1.00 0.00 C ATOM 497 C THR A 36 52.363 1.001 0.924 1.00 0.00 C ATOM 498 O THR A 36 53.584 1.044 1.075 1.00 0.00 O ATOM 499 CB THR A 36 50.768 2.070 2.572 1.00 0.00 C ATOM 500 OG1 THR A 36 50.276 3.333 2.989 1.00 0.00 O ATOM 501 CG2 THR A 36 51.681 1.492 3.654 1.00 0.00 C ATOM 0 H THR A 36 49.550 2.226 0.453 1.00 0.00 H new ATOM 0 HA THR A 36 52.146 3.092 1.289 1.00 0.00 H new ATOM 0 HB THR A 36 49.941 1.374 2.428 1.00 0.00 H new ATOM 0 HG1 THR A 36 49.810 3.236 3.846 1.00 0.00 H new ATOM 0 HG21 THR A 36 51.127 1.403 4.588 1.00 0.00 H new ATOM 0 HG22 THR A 36 52.033 0.507 3.346 1.00 0.00 H new ATOM 0 HG23 THR A 36 52.535 2.153 3.800 1.00 0.00 H new ATOM 509 N ILE A 37 51.727 -0.076 0.480 1.00 0.00 N ATOM 510 CA ILE A 37 52.447 -1.296 0.137 1.00 0.00 C ATOM 511 C ILE A 37 53.413 -1.021 -1.011 1.00 0.00 C ATOM 512 O ILE A 37 54.405 -1.729 -1.183 1.00 0.00 O ATOM 513 CB ILE A 37 51.464 -2.393 -0.256 1.00 0.00 C ATOM 514 CG1 ILE A 37 50.507 -2.683 0.893 1.00 0.00 C ATOM 515 CG2 ILE A 37 52.208 -3.661 -0.665 1.00 0.00 C ATOM 516 CD1 ILE A 37 49.556 -3.826 0.549 1.00 0.00 C ATOM 0 H ILE A 37 50.717 -0.130 0.349 1.00 0.00 H new ATOM 0 HA ILE A 37 53.014 -1.630 1.006 1.00 0.00 H new ATOM 0 HB ILE A 37 50.884 -2.046 -1.111 1.00 0.00 H new ATOM 0 HG12 ILE A 37 51.076 -2.937 1.787 1.00 0.00 H new ATOM 0 HG13 ILE A 37 49.932 -1.786 1.125 1.00 0.00 H new ATOM 0 HG21 ILE A 37 51.489 -4.432 -0.942 1.00 0.00 H new ATOM 0 HG22 ILE A 37 52.854 -3.445 -1.516 1.00 0.00 H new ATOM 0 HG23 ILE A 37 52.813 -4.013 0.170 1.00 0.00 H new ATOM 0 HD11 ILE A 37 48.886 -4.008 1.390 1.00 0.00 H new ATOM 0 HD12 ILE A 37 48.970 -3.560 -0.331 1.00 0.00 H new ATOM 0 HD13 ILE A 37 50.131 -4.728 0.342 1.00 0.00 H new ATOM 528 N GLY A 38 53.116 0.017 -1.792 1.00 0.00 N ATOM 529 CA GLY A 38 53.958 0.396 -2.921 1.00 0.00 C ATOM 530 C GLY A 38 55.210 1.114 -2.444 1.00 0.00 C ATOM 531 O GLY A 38 56.241 1.096 -3.117 1.00 0.00 O ATOM 0 H GLY A 38 52.297 0.610 -1.661 1.00 0.00 H new ATOM 0 HA2 GLY A 38 54.237 -0.493 -3.487 1.00 0.00 H new ATOM 0 HA3 GLY A 38 53.398 1.042 -3.597 1.00 0.00 H new ATOM 535 N ILE A 39 55.121 1.736 -1.274 1.00 0.00 N ATOM 536 CA ILE A 39 56.260 2.449 -0.707 1.00 0.00 C ATOM 537 C ILE A 39 57.053 1.505 0.172 1.00 0.00 C ATOM 538 O ILE A 39 58.284 1.502 0.154 1.00 0.00 O ATOM 539 CB ILE A 39 55.809 3.657 0.114 1.00 0.00 C ATOM 540 CG1 ILE A 39 54.549 4.307 -0.456 1.00 0.00 C ATOM 541 CG2 ILE A 39 56.918 4.687 0.190 1.00 0.00 C ATOM 542 CD1 ILE A 39 54.653 4.581 -1.955 1.00 0.00 C ATOM 0 H ILE A 39 54.277 1.761 -0.702 1.00 0.00 H new ATOM 0 HA ILE A 39 56.881 2.811 -1.526 1.00 0.00 H new ATOM 0 HB ILE A 39 55.574 3.291 1.113 1.00 0.00 H new ATOM 0 HG12 ILE A 39 53.694 3.658 -0.268 1.00 0.00 H new ATOM 0 HG13 ILE A 39 54.360 5.244 0.068 1.00 0.00 H new ATOM 0 HG21 ILE A 39 56.582 5.541 0.778 1.00 0.00 H new ATOM 0 HG22 ILE A 39 57.794 4.244 0.663 1.00 0.00 H new ATOM 0 HG23 ILE A 39 57.177 5.018 -0.816 1.00 0.00 H new ATOM 0 HD11 ILE A 39 53.730 5.043 -2.305 1.00 0.00 H new ATOM 0 HD12 ILE A 39 55.490 5.253 -2.145 1.00 0.00 H new ATOM 0 HD13 ILE A 39 54.813 3.643 -2.486 1.00 0.00 H new ATOM 554 N LYS A 40 56.334 0.695 0.932 1.00 0.00 N ATOM 555 CA LYS A 40 56.956 -0.271 1.814 1.00 0.00 C ATOM 556 C LYS A 40 57.795 -1.236 0.992 1.00 0.00 C ATOM 557 O LYS A 40 58.955 -1.498 1.310 1.00 0.00 O ATOM 558 CB LYS A 40 55.878 -1.019 2.587 1.00 0.00 C ATOM 559 CG LYS A 40 56.339 -1.358 3.994 1.00 0.00 C ATOM 560 CD LYS A 40 55.728 -0.391 5.007 1.00 0.00 C ATOM 561 CE LYS A 40 56.463 0.954 5.029 1.00 0.00 C ATOM 562 NZ LYS A 40 57.937 0.768 5.162 1.00 0.00 N ATOM 0 H LYS A 40 55.314 0.690 0.953 1.00 0.00 H new ATOM 0 HA LYS A 40 57.605 0.238 2.526 1.00 0.00 H new ATOM 0 HB2 LYS A 40 54.975 -0.411 2.635 1.00 0.00 H new ATOM 0 HB3 LYS A 40 55.618 -1.935 2.057 1.00 0.00 H new ATOM 0 HG2 LYS A 40 56.052 -2.380 4.240 1.00 0.00 H new ATOM 0 HG3 LYS A 40 57.427 -1.310 4.048 1.00 0.00 H new ATOM 0 HD2 LYS A 40 54.678 -0.227 4.765 1.00 0.00 H new ATOM 0 HD3 LYS A 40 55.760 -0.838 6.001 1.00 0.00 H new ATOM 0 HE2 LYS A 40 56.246 1.504 4.113 1.00 0.00 H new ATOM 0 HE3 LYS A 40 56.095 1.558 5.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 58.319 1.478 5.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 58.135 -0.185 5.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 58.387 0.881 4.231 1.00 0.00 H new ATOM 576 N LEU A 41 57.201 -1.748 -0.080 1.00 0.00 N ATOM 577 CA LEU A 41 57.889 -2.671 -0.973 1.00 0.00 C ATOM 578 C LEU A 41 59.067 -1.966 -1.638 1.00 0.00 C ATOM 579 O LEU A 41 60.159 -2.525 -1.746 1.00 0.00 O ATOM 580 CB LEU A 41 56.919 -3.183 -2.035 1.00 0.00 C ATOM 581 CG LEU A 41 55.929 -4.196 -1.455 1.00 0.00 C ATOM 582 CD1 LEU A 41 55.002 -4.718 -2.549 1.00 0.00 C ATOM 583 CD2 LEU A 41 56.653 -5.357 -0.772 1.00 0.00 C ATOM 0 H LEU A 41 56.241 -1.538 -0.352 1.00 0.00 H new ATOM 0 HA LEU A 41 58.262 -3.517 -0.396 1.00 0.00 H new ATOM 0 HB2 LEU A 41 56.372 -2.343 -2.463 1.00 0.00 H new ATOM 0 HB3 LEU A 41 57.480 -3.646 -2.847 1.00 0.00 H new ATOM 0 HG LEU A 41 55.332 -3.685 -0.700 1.00 0.00 H new ATOM 0 HD11 LEU A 41 54.304 -5.437 -2.121 1.00 0.00 H new ATOM 0 HD12 LEU A 41 54.446 -3.886 -2.982 1.00 0.00 H new ATOM 0 HD13 LEU A 41 55.593 -5.204 -3.326 1.00 0.00 H new ATOM 0 HD21 LEU A 41 55.920 -6.057 -0.371 1.00 0.00 H new ATOM 0 HD22 LEU A 41 57.285 -5.869 -1.498 1.00 0.00 H new ATOM 0 HD23 LEU A 41 57.270 -4.973 0.040 1.00 0.00 H new ATOM 595 N PHE A 42 58.839 -0.729 -2.078 1.00 0.00 N ATOM 596 CA PHE A 42 59.875 0.067 -2.730 1.00 0.00 C ATOM 597 C PHE A 42 61.152 0.060 -1.903 1.00 0.00 C ATOM 598 O PHE A 42 62.250 -0.096 -2.436 1.00 0.00 O ATOM 599 CB PHE A 42 59.390 1.501 -2.906 1.00 0.00 C ATOM 600 CG PHE A 42 60.386 2.370 -3.633 1.00 0.00 C ATOM 601 CD1 PHE A 42 61.347 3.068 -2.919 1.00 0.00 C ATOM 602 CD2 PHE A 42 60.342 2.473 -5.013 1.00 0.00 C ATOM 603 CE1 PHE A 42 62.262 3.866 -3.584 1.00 0.00 C ATOM 604 CE2 PHE A 42 61.258 3.271 -5.679 1.00 0.00 C ATOM 605 CZ PHE A 42 62.217 3.967 -4.964 1.00 0.00 C ATOM 0 H PHE A 42 57.940 -0.255 -1.993 1.00 0.00 H new ATOM 0 HA PHE A 42 60.085 -0.370 -3.706 1.00 0.00 H new ATOM 0 HB2 PHE A 42 58.449 1.496 -3.456 1.00 0.00 H new ATOM 0 HB3 PHE A 42 59.185 1.933 -1.927 1.00 0.00 H new ATOM 0 HD1 PHE A 42 61.382 2.989 -1.842 1.00 0.00 H new ATOM 0 HD2 PHE A 42 59.593 1.931 -5.571 1.00 0.00 H new ATOM 0 HE1 PHE A 42 63.011 4.409 -3.027 1.00 0.00 H new ATOM 0 HE2 PHE A 42 61.224 3.350 -6.756 1.00 0.00 H new ATOM 0 HZ PHE A 42 62.931 4.589 -5.483 1.00 0.00 H new ATOM 615 N LYS A 43 60.998 0.242 -0.597 1.00 0.00 N ATOM 616 CA LYS A 43 62.136 0.270 0.313 1.00 0.00 C ATOM 617 C LYS A 43 62.833 -1.088 0.365 1.00 0.00 C ATOM 618 O LYS A 43 63.985 -1.184 0.788 1.00 0.00 O ATOM 619 CB LYS A 43 61.671 0.674 1.708 1.00 0.00 C ATOM 620 CG LYS A 43 61.147 2.119 1.708 1.00 0.00 C ATOM 621 CD LYS A 43 62.226 3.151 2.085 1.00 0.00 C ATOM 622 CE LYS A 43 62.134 4.417 1.226 1.00 0.00 C ATOM 623 NZ LYS A 43 60.751 4.639 0.710 1.00 0.00 N ATOM 0 H LYS A 43 60.094 0.373 -0.144 1.00 0.00 H new ATOM 0 HA LYS A 43 62.853 1.003 -0.057 1.00 0.00 H new ATOM 0 HB2 LYS A 43 60.886 -0.003 2.045 1.00 0.00 H new ATOM 0 HB3 LYS A 43 62.497 0.581 2.413 1.00 0.00 H new ATOM 0 HG2 LYS A 43 60.754 2.357 0.719 1.00 0.00 H new ATOM 0 HG3 LYS A 43 60.316 2.198 2.409 1.00 0.00 H new ATOM 0 HD2 LYS A 43 62.121 3.418 3.137 1.00 0.00 H new ATOM 0 HD3 LYS A 43 63.213 2.704 1.967 1.00 0.00 H new ATOM 0 HE2 LYS A 43 62.444 5.279 1.816 1.00 0.00 H new ATOM 0 HE3 LYS A 43 62.826 4.338 0.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 60.628 5.643 0.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 60.599 4.056 -0.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 60.061 4.373 1.441 1.00 0.00 H new ATOM 637 N LYS A 44 62.133 -2.140 -0.061 1.00 0.00 N ATOM 638 CA LYS A 44 62.700 -3.487 -0.053 1.00 0.00 C ATOM 639 C LYS A 44 63.489 -3.743 -1.332 1.00 0.00 C ATOM 640 O LYS A 44 64.665 -4.102 -1.285 1.00 0.00 O ATOM 641 CB LYS A 44 61.584 -4.524 0.096 1.00 0.00 C ATOM 642 CG LYS A 44 62.134 -5.951 0.184 1.00 0.00 C ATOM 643 CD LYS A 44 61.655 -6.793 -1.013 1.00 0.00 C ATOM 644 CE LYS A 44 61.362 -8.259 -0.631 1.00 0.00 C ATOM 645 NZ LYS A 44 60.768 -8.365 0.733 1.00 0.00 N ATOM 0 H LYS A 44 61.178 -2.085 -0.414 1.00 0.00 H new ATOM 0 HA LYS A 44 63.380 -3.574 0.794 1.00 0.00 H new ATOM 0 HB2 LYS A 44 61.002 -4.304 0.991 1.00 0.00 H new ATOM 0 HB3 LYS A 44 60.904 -4.449 -0.753 1.00 0.00 H new ATOM 0 HG2 LYS A 44 63.224 -5.926 0.205 1.00 0.00 H new ATOM 0 HG3 LYS A 44 61.808 -6.415 1.115 1.00 0.00 H new ATOM 0 HD2 LYS A 44 60.754 -6.344 -1.431 1.00 0.00 H new ATOM 0 HD3 LYS A 44 62.414 -6.770 -1.795 1.00 0.00 H new ATOM 0 HE2 LYS A 44 60.680 -8.696 -1.360 1.00 0.00 H new ATOM 0 HE3 LYS A 44 62.285 -8.837 -0.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 60.209 -9.240 0.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 61.528 -8.384 1.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 60.151 -7.546 0.908 1.00 0.00 H new ATOM 659 N PHE A 45 62.840 -3.544 -2.475 1.00 0.00 N ATOM 660 CA PHE A 45 63.485 -3.740 -3.765 1.00 0.00 C ATOM 661 C PHE A 45 64.678 -2.807 -3.894 1.00 0.00 C ATOM 662 O PHE A 45 65.638 -3.103 -4.604 1.00 0.00 O ATOM 663 CB PHE A 45 62.495 -3.459 -4.888 1.00 0.00 C ATOM 664 CG PHE A 45 61.761 -4.707 -5.351 1.00 0.00 C ATOM 665 CD1 PHE A 45 62.378 -5.593 -6.231 1.00 0.00 C ATOM 666 CD2 PHE A 45 60.472 -4.975 -4.899 1.00 0.00 C ATOM 667 CE1 PHE A 45 61.710 -6.731 -6.651 1.00 0.00 C ATOM 668 CE2 PHE A 45 59.812 -6.115 -5.325 1.00 0.00 C ATOM 669 CZ PHE A 45 60.429 -6.991 -6.200 1.00 0.00 C ATOM 0 H PHE A 45 61.866 -3.247 -2.532 1.00 0.00 H new ATOM 0 HA PHE A 45 63.826 -4.773 -3.836 1.00 0.00 H new ATOM 0 HB2 PHE A 45 61.769 -2.720 -4.550 1.00 0.00 H new ATOM 0 HB3 PHE A 45 63.026 -3.020 -5.733 1.00 0.00 H new ATOM 0 HD1 PHE A 45 63.378 -5.392 -6.586 1.00 0.00 H new ATOM 0 HD2 PHE A 45 59.987 -4.294 -4.216 1.00 0.00 H new ATOM 0 HE1 PHE A 45 62.191 -7.417 -7.333 1.00 0.00 H new ATOM 0 HE2 PHE A 45 58.812 -6.321 -4.973 1.00 0.00 H new ATOM 0 HZ PHE A 45 59.910 -7.878 -6.531 1.00 0.00 H new ATOM 679 N THR A 46 64.617 -1.680 -3.192 1.00 0.00 N ATOM 680 CA THR A 46 65.690 -0.705 -3.213 1.00 0.00 C ATOM 681 C THR A 46 66.670 -0.966 -2.067 1.00 0.00 C ATOM 682 O THR A 46 67.454 -0.095 -1.689 1.00 0.00 O ATOM 683 CB THR A 46 65.085 0.685 -3.101 1.00 0.00 C ATOM 684 OG1 THR A 46 64.482 0.851 -1.826 1.00 0.00 O ATOM 685 CG2 THR A 46 64.053 0.910 -4.205 1.00 0.00 C ATOM 0 H THR A 46 63.828 -1.423 -2.599 1.00 0.00 H new ATOM 0 HA THR A 46 66.246 -0.785 -4.147 1.00 0.00 H new ATOM 0 HB THR A 46 65.880 1.422 -3.216 1.00 0.00 H new ATOM 0 HG1 THR A 46 63.660 0.320 -1.781 1.00 0.00 H new ATOM 0 HG21 THR A 46 63.630 1.910 -4.109 1.00 0.00 H new ATOM 0 HG22 THR A 46 64.534 0.811 -5.178 1.00 0.00 H new ATOM 0 HG23 THR A 46 63.258 0.170 -4.116 1.00 0.00 H new ATOM 693 N SER A 47 66.614 -2.182 -1.527 1.00 0.00 N ATOM 694 CA SER A 47 67.475 -2.611 -0.434 1.00 0.00 C ATOM 695 C SER A 47 67.257 -4.101 -0.226 1.00 0.00 C ATOM 696 O SER A 47 66.979 -4.556 0.884 1.00 0.00 O ATOM 697 CB SER A 47 67.139 -1.844 0.840 1.00 0.00 C ATOM 698 OG SER A 47 68.041 -2.195 1.880 1.00 0.00 O ATOM 0 H SER A 47 65.963 -2.901 -1.841 1.00 0.00 H new ATOM 0 HA SER A 47 68.519 -2.412 -0.676 1.00 0.00 H new ATOM 0 HB2 SER A 47 67.191 -0.772 0.651 1.00 0.00 H new ATOM 0 HB3 SER A 47 66.117 -2.065 1.146 1.00 0.00 H new ATOM 0 HG SER A 47 67.954 -3.150 2.080 1.00 0.00 H new ATOM 704 N LYS A 48 67.360 -4.848 -1.322 1.00 0.00 N ATOM 705 CA LYS A 48 67.150 -6.284 -1.310 1.00 0.00 C ATOM 706 C LYS A 48 67.916 -6.937 -0.168 1.00 0.00 C ATOM 707 O LYS A 48 67.372 -7.773 0.553 1.00 0.00 O ATOM 708 CB LYS A 48 67.593 -6.875 -2.644 1.00 0.00 C ATOM 709 CG LYS A 48 67.107 -6.049 -3.832 1.00 0.00 C ATOM 710 CD LYS A 48 67.101 -6.885 -5.114 1.00 0.00 C ATOM 711 CE LYS A 48 66.712 -6.058 -6.343 1.00 0.00 C ATOM 712 NZ LYS A 48 65.564 -6.674 -7.066 1.00 0.00 N ATOM 0 H LYS A 48 67.592 -4.470 -2.241 1.00 0.00 H new ATOM 0 HA LYS A 48 66.088 -6.480 -1.160 1.00 0.00 H new ATOM 0 HB2 LYS A 48 68.681 -6.937 -2.668 1.00 0.00 H new ATOM 0 HB3 LYS A 48 67.213 -7.893 -2.732 1.00 0.00 H new ATOM 0 HG2 LYS A 48 66.103 -5.674 -3.633 1.00 0.00 H new ATOM 0 HG3 LYS A 48 67.751 -5.180 -3.963 1.00 0.00 H new ATOM 0 HD2 LYS A 48 68.089 -7.318 -5.268 1.00 0.00 H new ATOM 0 HD3 LYS A 48 66.403 -7.715 -5.001 1.00 0.00 H new ATOM 0 HE2 LYS A 48 66.450 -5.046 -6.035 1.00 0.00 H new ATOM 0 HE3 LYS A 48 67.566 -5.976 -7.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 65.279 -6.058 -7.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 65.846 -7.603 -7.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 64.764 -6.791 -6.412 1.00 0.00 H new ATOM 726 N ALA A 49 69.183 -6.558 -0.011 1.00 0.00 N ATOM 727 CA ALA A 49 70.033 -7.107 1.040 1.00 0.00 C ATOM 728 C ALA A 49 69.282 -7.187 2.365 1.00 0.00 C ATOM 729 O ALA A 49 69.254 -6.225 3.133 1.00 0.00 O ATOM 730 CB ALA A 49 71.281 -6.244 1.203 1.00 0.00 C ATOM 0 H ALA A 49 69.645 -5.868 -0.604 1.00 0.00 H new ATOM 0 HA ALA A 49 70.325 -8.116 0.750 1.00 0.00 H new ATOM 0 HB1 ALA A 49 71.911 -6.660 1.989 1.00 0.00 H new ATOM 0 HB2 ALA A 49 71.836 -6.226 0.265 1.00 0.00 H new ATOM 0 HB3 ALA A 49 70.989 -5.229 1.471 1.00 0.00 H new ATOM 736 N SER A 50 68.673 -8.340 2.626 1.00 0.00 N ATOM 737 CA SER A 50 67.919 -8.547 3.857 1.00 0.00 C ATOM 738 C SER A 50 68.818 -8.355 5.071 1.00 0.00 C ATOM 739 O SER A 50 68.327 -8.522 6.208 1.00 0.00 O ATOM 740 CB SER A 50 67.317 -9.949 3.871 1.00 0.00 C ATOM 741 OG SER A 50 67.723 -10.675 2.719 1.00 0.00 O ATOM 742 OXT SER A 50 70.011 -8.038 4.883 1.00 0.00 O ATOM 0 H SER A 50 68.687 -9.146 2.001 1.00 0.00 H new ATOM 0 HA SER A 50 67.115 -7.813 3.900 1.00 0.00 H new ATOM 0 HB2 SER A 50 67.631 -10.477 4.771 1.00 0.00 H new ATOM 0 HB3 SER A 50 66.229 -9.884 3.903 1.00 0.00 H new ATOM 0 HG SER A 50 67.331 -11.573 2.743 1.00 0.00 H new TER 748 SER A 50