USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=13 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -112:sc= -2.19 (180deg=-5.18!) USER MOD Single : A 12 ASN : amide:sc= -0.147 K(o=-0.15,f=-2!) USER MOD Single : A 13 SER OG : rot -44:sc= -1.97 USER MOD Single : A 15 GLN : amide:sc= -0.372 K(o=-0.37,f=-4!) USER MOD Single : A 17 SER OG : rot -52:sc= 0.936 USER MOD Single : A 19 THR OG1 : rot -96:sc= 0.887 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 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+ -151:sc= -1 (180deg=-1.84!) USER MOD Single : A 43 LYS NZ :NH3+ -176:sc= -0.43 (180deg=-0.513) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot -63:sc= 0.888 USER MOD Single : A 47 SER OG : rot -14:sc= 1.08 USER MOD Single : A 48 LYS NZ :NH3+ -157:sc= -0.0292 (180deg=-0.215) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 18.245 -30.841 20.016 1.00 0.00 N ATOM 2 CA ALA A 1 17.094 -30.060 19.483 1.00 0.00 C ATOM 3 C ALA A 1 16.910 -30.351 17.999 1.00 0.00 C ATOM 4 O ALA A 1 17.208 -29.510 17.152 1.00 0.00 O ATOM 5 CB ALA A 1 17.313 -28.557 19.685 1.00 0.00 C ATOM 0 H1 ALA A 1 18.364 -30.637 21.029 1.00 0.00 H new ATOM 0 H2 ALA A 1 18.065 -31.857 19.886 1.00 0.00 H new ATOM 0 H3 ALA A 1 19.111 -30.575 19.505 1.00 0.00 H new ATOM 0 HA ALA A 1 16.199 -30.359 20.029 1.00 0.00 H new ATOM 0 HB1 ALA A 1 16.459 -28.008 19.288 1.00 0.00 H new ATOM 0 HB2 ALA A 1 17.418 -28.344 20.749 1.00 0.00 H new ATOM 0 HB3 ALA A 1 18.218 -28.248 19.162 1.00 0.00 H new ATOM 13 N GLU A 2 16.417 -31.550 17.691 1.00 0.00 N ATOM 14 CA GLU A 2 16.188 -31.971 16.306 1.00 0.00 C ATOM 15 C GLU A 2 17.332 -31.527 15.398 1.00 0.00 C ATOM 16 O GLU A 2 17.345 -30.400 14.904 1.00 0.00 O ATOM 17 CB GLU A 2 14.863 -31.403 15.793 1.00 0.00 C ATOM 18 CG GLU A 2 14.730 -29.916 16.107 1.00 0.00 C ATOM 19 CD GLU A 2 13.454 -29.360 15.488 1.00 0.00 C ATOM 20 OE1 GLU A 2 12.528 -30.154 15.216 1.00 0.00 O ATOM 21 OE2 GLU A 2 13.382 -28.132 15.274 1.00 0.00 O ATOM 0 H GLU A 2 16.166 -32.253 18.386 1.00 0.00 H new ATOM 0 HA GLU A 2 16.142 -33.060 16.289 1.00 0.00 H new ATOM 0 HB2 GLU A 2 14.794 -31.556 14.716 1.00 0.00 H new ATOM 0 HB3 GLU A 2 14.034 -31.947 16.246 1.00 0.00 H new ATOM 0 HG2 GLU A 2 14.715 -29.765 17.186 1.00 0.00 H new ATOM 0 HG3 GLU A 2 15.595 -29.377 15.721 1.00 0.00 H new ATOM 28 N GLY A 3 18.290 -32.424 15.184 1.00 0.00 N ATOM 29 CA GLY A 3 19.440 -32.132 14.339 1.00 0.00 C ATOM 30 C GLY A 3 20.270 -30.998 14.929 1.00 0.00 C ATOM 31 O GLY A 3 19.726 -29.993 15.383 1.00 0.00 O ATOM 0 H GLY A 3 18.291 -33.361 15.586 1.00 0.00 H new ATOM 0 HA2 GLY A 3 20.057 -33.025 14.235 1.00 0.00 H new ATOM 0 HA3 GLY A 3 19.103 -31.860 13.339 1.00 0.00 H new ATOM 35 N ASP A 4 21.590 -31.164 14.920 1.00 0.00 N ATOM 36 CA ASP A 4 22.491 -30.150 15.456 1.00 0.00 C ATOM 37 C ASP A 4 23.902 -30.353 14.918 1.00 0.00 C ATOM 38 O ASP A 4 24.730 -31.006 15.552 1.00 0.00 O ATOM 39 CB ASP A 4 22.503 -30.221 16.981 1.00 0.00 C ATOM 40 CG ASP A 4 22.714 -28.832 17.572 1.00 0.00 C ATOM 41 OD1 ASP A 4 21.716 -28.106 17.760 1.00 0.00 O ATOM 42 OD2 ASP A 4 23.879 -28.474 17.847 1.00 0.00 O ATOM 0 H ASP A 4 22.058 -31.990 14.548 1.00 0.00 H new ATOM 0 HA ASP A 4 22.136 -29.168 15.144 1.00 0.00 H new ATOM 0 HB2 ASP A 4 21.562 -30.638 17.340 1.00 0.00 H new ATOM 0 HB3 ASP A 4 23.296 -30.890 17.315 1.00 0.00 H new ATOM 47 N ASP A 5 24.172 -29.785 13.747 1.00 0.00 N ATOM 48 CA ASP A 5 25.485 -29.899 13.126 1.00 0.00 C ATOM 49 C ASP A 5 25.568 -29.017 11.887 1.00 0.00 C ATOM 50 O ASP A 5 25.481 -29.505 10.760 1.00 0.00 O ATOM 51 CB ASP A 5 25.767 -31.351 12.754 1.00 0.00 C ATOM 52 CG ASP A 5 27.268 -31.599 12.696 1.00 0.00 C ATOM 53 OD1 ASP A 5 28.011 -30.664 12.331 1.00 0.00 O ATOM 54 OD2 ASP A 5 27.699 -32.726 13.019 1.00 0.00 O ATOM 0 H ASP A 5 23.497 -29.241 13.209 1.00 0.00 H new ATOM 0 HA ASP A 5 26.236 -29.565 13.842 1.00 0.00 H new ATOM 0 HB2 ASP A 5 25.309 -32.017 13.486 1.00 0.00 H new ATOM 0 HB3 ASP A 5 25.316 -31.581 11.789 1.00 0.00 H new ATOM 59 N PRO A 6 25.736 -27.697 12.081 1.00 0.00 N ATOM 60 CA PRO A 6 25.834 -26.736 10.982 1.00 0.00 C ATOM 61 C PRO A 6 27.257 -26.612 10.451 1.00 0.00 C ATOM 62 O PRO A 6 27.469 -26.234 9.298 1.00 0.00 O ATOM 63 CB PRO A 6 25.378 -25.428 11.613 1.00 0.00 C ATOM 64 CG PRO A 6 25.644 -25.563 13.083 1.00 0.00 C ATOM 65 CD PRO A 6 25.849 -27.032 13.388 1.00 0.00 C ATOM 0 HA PRO A 6 25.236 -27.035 10.121 1.00 0.00 H new ATOM 0 HB2 PRO A 6 25.923 -24.582 11.194 1.00 0.00 H new ATOM 0 HB3 PRO A 6 24.319 -25.251 11.423 1.00 0.00 H new ATOM 0 HG2 PRO A 6 26.526 -24.988 13.365 1.00 0.00 H new ATOM 0 HG3 PRO A 6 24.808 -25.167 13.660 1.00 0.00 H new ATOM 0 HD2 PRO A 6 26.824 -27.211 13.842 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.099 -27.401 14.088 1.00 0.00 H new ATOM 73 N ALA A 7 28.228 -26.928 11.299 1.00 0.00 N ATOM 74 CA ALA A 7 29.634 -26.849 10.920 1.00 0.00 C ATOM 75 C ALA A 7 30.000 -25.418 10.546 1.00 0.00 C ATOM 76 O ALA A 7 30.843 -25.193 9.679 1.00 0.00 O ATOM 77 CB ALA A 7 29.911 -27.781 9.743 1.00 0.00 C ATOM 0 H ALA A 7 28.067 -27.242 12.256 1.00 0.00 H new ATOM 0 HA ALA A 7 30.243 -27.157 11.770 1.00 0.00 H new ATOM 0 HB1 ALA A 7 30.963 -27.715 9.467 1.00 0.00 H new ATOM 0 HB2 ALA A 7 29.674 -28.806 10.027 1.00 0.00 H new ATOM 0 HB3 ALA A 7 29.294 -27.488 8.894 1.00 0.00 H new ATOM 83 N LYS A 8 29.366 -24.457 11.226 1.00 0.00 N ATOM 84 CA LYS A 8 29.600 -23.035 11.012 1.00 0.00 C ATOM 85 C LYS A 8 29.960 -22.714 9.572 1.00 0.00 C ATOM 86 O LYS A 8 30.796 -21.856 9.291 1.00 0.00 O ATOM 87 CB LYS A 8 30.712 -22.576 11.904 1.00 0.00 C ATOM 88 CG LYS A 8 30.584 -23.108 13.339 1.00 0.00 C ATOM 89 CD LYS A 8 31.955 -23.231 14.038 1.00 0.00 C ATOM 90 CE LYS A 8 32.939 -22.118 13.642 1.00 0.00 C ATOM 91 NZ LYS A 8 32.257 -20.795 13.543 1.00 0.00 N ATOM 0 H LYS A 8 28.670 -24.652 11.946 1.00 0.00 H new ATOM 0 HA LYS A 8 28.671 -22.515 11.245 1.00 0.00 H new ATOM 0 HB2 LYS A 8 31.665 -22.900 11.485 1.00 0.00 H new ATOM 0 HB3 LYS A 8 30.728 -21.486 11.926 1.00 0.00 H new ATOM 0 HG2 LYS A 8 29.942 -22.442 13.916 1.00 0.00 H new ATOM 0 HG3 LYS A 8 30.098 -24.083 13.321 1.00 0.00 H new ATOM 0 HD2 LYS A 8 31.808 -23.210 15.118 1.00 0.00 H new ATOM 0 HD3 LYS A 8 32.394 -24.199 13.795 1.00 0.00 H new ATOM 0 HE2 LYS A 8 33.741 -22.061 14.378 1.00 0.00 H new ATOM 0 HE3 LYS A 8 33.401 -22.363 12.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 32.241 -20.486 12.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 31.282 -20.880 13.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 32.772 -20.095 14.115 1.00 0.00 H new ATOM 105 N ALA A 9 29.320 -23.420 8.682 1.00 0.00 N ATOM 106 CA ALA A 9 29.535 -23.259 7.247 1.00 0.00 C ATOM 107 C ALA A 9 28.596 -22.204 6.674 1.00 0.00 C ATOM 108 O ALA A 9 29.037 -21.152 6.214 1.00 0.00 O ATOM 109 CB ALA A 9 29.314 -24.590 6.537 1.00 0.00 C ATOM 0 H ALA A 9 28.628 -24.131 8.920 1.00 0.00 H new ATOM 0 HA ALA A 9 30.562 -22.930 7.087 1.00 0.00 H new ATOM 0 HB1 ALA A 9 29.476 -24.463 5.467 1.00 0.00 H new ATOM 0 HB2 ALA A 9 30.014 -25.330 6.925 1.00 0.00 H new ATOM 0 HB3 ALA A 9 28.293 -24.930 6.711 1.00 0.00 H new ATOM 115 N ALA A 10 27.299 -22.495 6.698 1.00 0.00 N ATOM 116 CA ALA A 10 26.294 -21.574 6.173 1.00 0.00 C ATOM 117 C ALA A 10 26.274 -20.281 6.976 1.00 0.00 C ATOM 118 O ALA A 10 26.264 -19.188 6.409 1.00 0.00 O ATOM 119 CB ALA A 10 24.917 -22.230 6.211 1.00 0.00 C ATOM 0 H ALA A 10 26.918 -23.362 7.076 1.00 0.00 H new ATOM 0 HA ALA A 10 26.552 -21.335 5.141 1.00 0.00 H new ATOM 0 HB1 ALA A 10 24.173 -21.537 5.818 1.00 0.00 H new ATOM 0 HB2 ALA A 10 24.928 -23.134 5.603 1.00 0.00 H new ATOM 0 HB3 ALA A 10 24.665 -22.488 7.240 1.00 0.00 H new ATOM 125 N PHE A 11 26.263 -20.408 8.300 1.00 0.00 N ATOM 126 CA PHE A 11 26.237 -19.244 9.184 1.00 0.00 C ATOM 127 C PHE A 11 27.301 -18.234 8.772 1.00 0.00 C ATOM 128 O PHE A 11 27.053 -17.028 8.762 1.00 0.00 O ATOM 129 CB PHE A 11 26.461 -19.675 10.630 1.00 0.00 C ATOM 130 CG PHE A 11 25.682 -18.830 11.616 1.00 0.00 C ATOM 131 CD1 PHE A 11 25.973 -17.480 11.740 1.00 0.00 C ATOM 132 CD2 PHE A 11 24.677 -19.391 12.400 1.00 0.00 C ATOM 133 CE1 PHE A 11 25.268 -16.695 12.636 1.00 0.00 C ATOM 134 CE2 PHE A 11 23.974 -18.602 13.295 1.00 0.00 C ATOM 135 CZ PHE A 11 24.270 -17.255 13.414 1.00 0.00 C ATOM 0 H PHE A 11 26.272 -21.305 8.786 1.00 0.00 H new ATOM 0 HA PHE A 11 25.258 -18.772 9.101 1.00 0.00 H new ATOM 0 HB2 PHE A 11 26.171 -20.720 10.743 1.00 0.00 H new ATOM 0 HB3 PHE A 11 27.524 -19.612 10.864 1.00 0.00 H new ATOM 0 HD1 PHE A 11 26.752 -17.040 11.136 1.00 0.00 H new ATOM 0 HD2 PHE A 11 24.446 -20.442 12.310 1.00 0.00 H new ATOM 0 HE1 PHE A 11 25.497 -15.644 12.728 1.00 0.00 H new ATOM 0 HE2 PHE A 11 23.194 -19.038 13.901 1.00 0.00 H new ATOM 0 HZ PHE A 11 23.722 -16.641 14.114 1.00 0.00 H new ATOM 145 N ASN A 12 28.486 -18.730 8.433 1.00 0.00 N ATOM 146 CA ASN A 12 29.586 -17.865 8.019 1.00 0.00 C ATOM 147 C ASN A 12 29.306 -17.278 6.641 1.00 0.00 C ATOM 148 O ASN A 12 29.480 -16.080 6.420 1.00 0.00 O ATOM 149 CB ASN A 12 30.891 -18.654 7.994 1.00 0.00 C ATOM 150 CG ASN A 12 32.069 -17.727 8.256 1.00 0.00 C ATOM 151 OD1 ASN A 12 31.903 -16.512 8.373 1.00 0.00 O ATOM 152 ND2 ASN A 12 33.265 -18.298 8.350 1.00 0.00 N ATOM 0 H ASN A 12 28.710 -19.725 8.437 1.00 0.00 H new ATOM 0 HA ASN A 12 29.678 -17.049 8.736 1.00 0.00 H new ATOM 0 HB2 ASN A 12 30.863 -19.441 8.748 1.00 0.00 H new ATOM 0 HB3 ASN A 12 31.011 -19.142 7.027 1.00 0.00 H new ATOM 0 HD21 ASN A 12 34.091 -17.726 8.526 1.00 0.00 H new ATOM 0 HD22 ASN A 12 33.357 -19.309 8.247 1.00 0.00 H new ATOM 159 N SER A 13 28.867 -18.128 5.716 1.00 0.00 N ATOM 160 CA SER A 13 28.561 -17.691 4.358 1.00 0.00 C ATOM 161 C SER A 13 27.611 -16.502 4.388 1.00 0.00 C ATOM 162 O SER A 13 27.680 -15.618 3.533 1.00 0.00 O ATOM 163 CB SER A 13 27.935 -18.837 3.569 1.00 0.00 C ATOM 164 OG SER A 13 28.075 -20.061 4.273 1.00 0.00 O ATOM 0 H SER A 13 28.715 -19.123 5.883 1.00 0.00 H new ATOM 0 HA SER A 13 29.488 -17.388 3.871 1.00 0.00 H new ATOM 0 HB2 SER A 13 26.879 -18.631 3.393 1.00 0.00 H new ATOM 0 HB3 SER A 13 28.412 -18.916 2.592 1.00 0.00 H new ATOM 0 HG SER A 13 28.987 -20.134 4.625 1.00 0.00 H new ATOM 170 N LEU A 14 26.724 -16.483 5.377 1.00 0.00 N ATOM 171 CA LEU A 14 25.760 -15.397 5.519 1.00 0.00 C ATOM 172 C LEU A 14 26.487 -14.086 5.789 1.00 0.00 C ATOM 173 O LEU A 14 26.050 -13.020 5.354 1.00 0.00 O ATOM 174 CB LEU A 14 24.795 -15.700 6.663 1.00 0.00 C ATOM 175 CG LEU A 14 23.740 -14.583 6.811 1.00 0.00 C ATOM 176 CD1 LEU A 14 22.586 -14.777 5.817 1.00 0.00 C ATOM 177 CD2 LEU A 14 23.177 -14.508 8.241 1.00 0.00 C ATOM 0 H LEU A 14 26.652 -17.207 6.092 1.00 0.00 H new ATOM 0 HA LEU A 14 25.194 -15.305 4.592 1.00 0.00 H new ATOM 0 HB2 LEU A 14 24.297 -16.652 6.480 1.00 0.00 H new ATOM 0 HB3 LEU A 14 25.352 -15.804 7.594 1.00 0.00 H new ATOM 0 HG LEU A 14 24.249 -13.644 6.593 1.00 0.00 H new ATOM 0 HD11 LEU A 14 21.858 -13.976 5.944 1.00 0.00 H new ATOM 0 HD12 LEU A 14 22.975 -14.756 4.799 1.00 0.00 H new ATOM 0 HD13 LEU A 14 22.105 -15.737 6.001 1.00 0.00 H new ATOM 0 HD21 LEU A 14 22.438 -13.709 8.300 1.00 0.00 H new ATOM 0 HD22 LEU A 14 22.706 -15.457 8.497 1.00 0.00 H new ATOM 0 HD23 LEU A 14 23.988 -14.305 8.941 1.00 0.00 H new ATOM 189 N GLN A 15 27.600 -14.174 6.509 1.00 0.00 N ATOM 190 CA GLN A 15 28.399 -12.999 6.844 1.00 0.00 C ATOM 191 C GLN A 15 28.964 -12.360 5.583 1.00 0.00 C ATOM 192 O GLN A 15 29.072 -11.137 5.489 1.00 0.00 O ATOM 193 CB GLN A 15 29.537 -13.400 7.777 1.00 0.00 C ATOM 194 CG GLN A 15 30.395 -12.196 8.154 1.00 0.00 C ATOM 195 CD GLN A 15 29.742 -11.418 9.290 1.00 0.00 C ATOM 196 OE1 GLN A 15 28.517 -11.366 9.394 1.00 0.00 O ATOM 197 NE2 GLN A 15 30.562 -10.812 10.142 1.00 0.00 N ATOM 0 H GLN A 15 27.971 -15.051 6.874 1.00 0.00 H new ATOM 0 HA GLN A 15 27.760 -12.272 7.344 1.00 0.00 H new ATOM 0 HB2 GLN A 15 29.127 -13.854 8.679 1.00 0.00 H new ATOM 0 HB3 GLN A 15 30.158 -14.155 7.294 1.00 0.00 H new ATOM 0 HG2 GLN A 15 31.388 -12.528 8.455 1.00 0.00 H new ATOM 0 HG3 GLN A 15 30.525 -11.548 7.288 1.00 0.00 H new ATOM 0 HE21 GLN A 15 31.572 -10.883 10.016 1.00 0.00 H new ATOM 0 HE22 GLN A 15 30.182 -10.276 10.922 1.00 0.00 H new ATOM 206 N ALA A 16 29.328 -13.196 4.617 1.00 0.00 N ATOM 207 CA ALA A 16 29.889 -12.716 3.357 1.00 0.00 C ATOM 208 C ALA A 16 28.816 -12.656 2.276 1.00 0.00 C ATOM 209 O ALA A 16 29.121 -12.694 1.087 1.00 0.00 O ATOM 210 CB ALA A 16 31.014 -13.640 2.911 1.00 0.00 C ATOM 0 H ALA A 16 29.245 -14.211 4.681 1.00 0.00 H new ATOM 0 HA ALA A 16 30.281 -11.711 3.513 1.00 0.00 H new ATOM 0 HB1 ALA A 16 31.430 -13.279 1.971 1.00 0.00 H new ATOM 0 HB2 ALA A 16 31.795 -13.656 3.671 1.00 0.00 H new ATOM 0 HB3 ALA A 16 30.623 -14.648 2.771 1.00 0.00 H new ATOM 216 N SER A 17 27.561 -12.568 2.693 1.00 0.00 N ATOM 217 CA SER A 17 26.445 -12.508 1.752 1.00 0.00 C ATOM 218 C SER A 17 25.900 -11.089 1.657 1.00 0.00 C ATOM 219 O SER A 17 25.585 -10.605 0.570 1.00 0.00 O ATOM 220 CB SER A 17 25.340 -13.460 2.195 1.00 0.00 C ATOM 221 OG SER A 17 24.643 -12.923 3.310 1.00 0.00 O ATOM 0 H SER A 17 27.287 -12.536 3.675 1.00 0.00 H new ATOM 0 HA SER A 17 26.805 -12.808 0.768 1.00 0.00 H new ATOM 0 HB2 SER A 17 24.646 -13.631 1.372 1.00 0.00 H new ATOM 0 HB3 SER A 17 25.768 -14.428 2.457 1.00 0.00 H new ATOM 0 HG SER A 17 25.285 -12.674 4.008 1.00 0.00 H new ATOM 227 N ALA A 18 25.784 -10.428 2.804 1.00 0.00 N ATOM 228 CA ALA A 18 25.269 -9.063 2.853 1.00 0.00 C ATOM 229 C ALA A 18 26.391 -8.050 2.657 1.00 0.00 C ATOM 230 O ALA A 18 26.140 -6.900 2.297 1.00 0.00 O ATOM 231 CB ALA A 18 24.577 -8.818 4.191 1.00 0.00 C ATOM 0 H ALA A 18 26.039 -10.815 3.713 1.00 0.00 H new ATOM 0 HA ALA A 18 24.549 -8.938 2.044 1.00 0.00 H new ATOM 0 HB1 ALA A 18 24.195 -7.798 4.222 1.00 0.00 H new ATOM 0 HB2 ALA A 18 23.750 -9.519 4.307 1.00 0.00 H new ATOM 0 HB3 ALA A 18 25.291 -8.962 5.002 1.00 0.00 H new ATOM 237 N THR A 19 27.627 -8.475 2.901 1.00 0.00 N ATOM 238 CA THR A 19 28.779 -7.589 2.753 1.00 0.00 C ATOM 239 C THR A 19 29.486 -7.834 1.424 1.00 0.00 C ATOM 240 O THR A 19 30.664 -7.512 1.270 1.00 0.00 O ATOM 241 CB THR A 19 29.759 -7.804 3.906 1.00 0.00 C ATOM 242 OG1 THR A 19 30.255 -9.133 3.875 1.00 0.00 O ATOM 243 CG2 THR A 19 29.097 -7.528 5.258 1.00 0.00 C ATOM 0 H THR A 19 27.857 -9.422 3.201 1.00 0.00 H new ATOM 0 HA THR A 19 28.421 -6.560 2.771 1.00 0.00 H new ATOM 0 HB THR A 19 30.584 -7.102 3.784 1.00 0.00 H new ATOM 0 HG1 THR A 19 29.735 -9.691 4.490 1.00 0.00 H new ATOM 0 HG21 THR A 19 29.820 -7.690 6.057 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.748 -6.496 5.288 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.251 -8.201 5.393 1.00 0.00 H new ATOM 251 N GLU A 20 28.765 -8.406 0.465 1.00 0.00 N ATOM 252 CA GLU A 20 29.323 -8.694 -0.847 1.00 0.00 C ATOM 253 C GLU A 20 29.111 -7.529 -1.805 1.00 0.00 C ATOM 254 O GLU A 20 29.743 -7.457 -2.859 1.00 0.00 O ATOM 255 CB GLU A 20 28.668 -9.949 -1.404 1.00 0.00 C ATOM 256 CG GLU A 20 29.667 -10.816 -2.156 1.00 0.00 C ATOM 257 CD GLU A 20 30.844 -11.182 -1.260 1.00 0.00 C ATOM 258 OE1 GLU A 20 31.831 -10.416 -1.230 1.00 0.00 O ATOM 259 OE2 GLU A 20 30.779 -12.234 -0.591 1.00 0.00 O ATOM 0 H GLU A 20 27.789 -8.680 0.575 1.00 0.00 H new ATOM 0 HA GLU A 20 30.397 -8.849 -0.742 1.00 0.00 H new ATOM 0 HB2 GLU A 20 28.229 -10.523 -0.588 1.00 0.00 H new ATOM 0 HB3 GLU A 20 27.853 -9.669 -2.072 1.00 0.00 H new ATOM 0 HG2 GLU A 20 29.176 -11.723 -2.508 1.00 0.00 H new ATOM 0 HG3 GLU A 20 30.026 -10.285 -3.038 1.00 0.00 H new ATOM 266 N TYR A 21 28.217 -6.625 -1.440 1.00 0.00 N ATOM 267 CA TYR A 21 27.914 -5.465 -2.273 1.00 0.00 C ATOM 268 C TYR A 21 28.549 -4.198 -1.706 1.00 0.00 C ATOM 269 O TYR A 21 28.761 -3.228 -2.432 1.00 0.00 O ATOM 270 CB TYR A 21 26.403 -5.290 -2.386 1.00 0.00 C ATOM 271 CG TYR A 21 25.805 -6.106 -3.510 1.00 0.00 C ATOM 272 CD1 TYR A 21 25.810 -5.615 -4.807 1.00 0.00 C ATOM 273 CD2 TYR A 21 25.252 -7.351 -3.249 1.00 0.00 C ATOM 274 CE1 TYR A 21 25.264 -6.365 -5.835 1.00 0.00 C ATOM 275 CE2 TYR A 21 24.707 -8.098 -4.281 1.00 0.00 C ATOM 276 CZ TYR A 21 24.715 -7.602 -5.567 1.00 0.00 C ATOM 277 OH TYR A 21 24.174 -8.347 -6.591 1.00 0.00 O ATOM 0 H TYR A 21 27.685 -6.669 -0.571 1.00 0.00 H new ATOM 0 HA TYR A 21 28.333 -5.637 -3.264 1.00 0.00 H new ATOM 0 HB2 TYR A 21 25.936 -5.579 -1.444 1.00 0.00 H new ATOM 0 HB3 TYR A 21 26.174 -4.236 -2.545 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.240 -4.647 -5.015 1.00 0.00 H new ATOM 0 HD2 TYR A 21 25.246 -7.738 -2.241 1.00 0.00 H new ATOM 0 HE1 TYR A 21 25.268 -5.982 -6.845 1.00 0.00 H new ATOM 0 HE2 TYR A 21 24.277 -9.067 -4.078 1.00 0.00 H new ATOM 0 HH TYR A 21 23.831 -9.193 -6.234 1.00 0.00 H new ATOM 287 N ILE A 22 28.854 -4.209 -0.411 1.00 0.00 N ATOM 288 CA ILE A 22 29.471 -3.050 0.238 1.00 0.00 C ATOM 289 C ILE A 22 30.991 -3.064 0.032 1.00 0.00 C ATOM 290 O ILE A 22 31.674 -2.096 0.363 1.00 0.00 O ATOM 291 CB ILE A 22 29.132 -3.049 1.742 1.00 0.00 C ATOM 292 CG1 ILE A 22 27.613 -2.823 1.976 1.00 0.00 C ATOM 293 CG2 ILE A 22 29.964 -2.002 2.510 1.00 0.00 C ATOM 294 CD1 ILE A 22 27.205 -1.345 1.886 1.00 0.00 C ATOM 0 H ILE A 22 28.686 -5.002 0.209 1.00 0.00 H new ATOM 0 HA ILE A 22 29.074 -2.141 -0.214 1.00 0.00 H new ATOM 0 HB ILE A 22 29.393 -4.033 2.132 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.049 -3.395 1.240 1.00 0.00 H new ATOM 0 HG13 ILE A 22 27.341 -3.210 2.958 1.00 0.00 H new ATOM 0 HG21 ILE A 22 29.698 -2.030 3.567 1.00 0.00 H new ATOM 0 HG22 ILE A 22 31.025 -2.226 2.397 1.00 0.00 H new ATOM 0 HG23 ILE A 22 29.758 -1.009 2.110 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.133 -1.252 2.058 1.00 0.00 H new ATOM 0 HD12 ILE A 22 27.745 -0.772 2.640 1.00 0.00 H new ATOM 0 HD13 ILE A 22 27.448 -0.960 0.896 1.00 0.00 H new ATOM 306 N GLY A 23 31.524 -4.157 -0.515 1.00 0.00 N ATOM 307 CA GLY A 23 32.960 -4.266 -0.753 1.00 0.00 C ATOM 308 C GLY A 23 33.396 -3.332 -1.874 1.00 0.00 C ATOM 309 O GLY A 23 34.550 -2.910 -1.931 1.00 0.00 O ATOM 0 H GLY A 23 30.985 -4.975 -0.800 1.00 0.00 H new ATOM 0 HA2 GLY A 23 33.504 -4.024 0.160 1.00 0.00 H new ATOM 0 HA3 GLY A 23 33.213 -5.294 -1.011 1.00 0.00 H new ATOM 313 N TYR A 24 32.468 -3.007 -2.766 1.00 0.00 N ATOM 314 CA TYR A 24 32.768 -2.116 -3.882 1.00 0.00 C ATOM 315 C TYR A 24 33.302 -0.788 -3.362 1.00 0.00 C ATOM 316 O TYR A 24 34.032 -0.084 -4.059 1.00 0.00 O ATOM 317 CB TYR A 24 31.517 -1.884 -4.723 1.00 0.00 C ATOM 318 CG TYR A 24 31.329 -2.943 -5.792 1.00 0.00 C ATOM 319 CD1 TYR A 24 32.003 -2.838 -7.003 1.00 0.00 C ATOM 320 CD2 TYR A 24 30.485 -4.025 -5.567 1.00 0.00 C ATOM 321 CE1 TYR A 24 31.831 -3.806 -7.978 1.00 0.00 C ATOM 322 CE2 TYR A 24 30.319 -4.990 -6.548 1.00 0.00 C ATOM 323 CZ TYR A 24 30.992 -4.875 -7.746 1.00 0.00 C ATOM 324 OH TYR A 24 30.823 -5.834 -8.718 1.00 0.00 O ATOM 0 H TYR A 24 31.506 -3.345 -2.740 1.00 0.00 H new ATOM 0 HA TYR A 24 33.529 -2.582 -4.508 1.00 0.00 H new ATOM 0 HB2 TYR A 24 30.643 -1.871 -4.072 1.00 0.00 H new ATOM 0 HB3 TYR A 24 31.577 -0.903 -5.195 1.00 0.00 H new ATOM 0 HD1 TYR A 24 32.661 -2.001 -7.184 1.00 0.00 H new ATOM 0 HD2 TYR A 24 29.959 -4.113 -4.628 1.00 0.00 H new ATOM 0 HE1 TYR A 24 32.354 -3.724 -8.919 1.00 0.00 H new ATOM 0 HE2 TYR A 24 29.664 -5.831 -6.374 1.00 0.00 H new ATOM 0 HH TYR A 24 30.201 -6.520 -8.396 1.00 0.00 H new ATOM 334 N ALA A 25 32.935 -0.452 -2.128 1.00 0.00 N ATOM 335 CA ALA A 25 33.379 0.789 -1.504 1.00 0.00 C ATOM 336 C ALA A 25 34.735 0.598 -0.828 1.00 0.00 C ATOM 337 O ALA A 25 35.435 1.570 -0.544 1.00 0.00 O ATOM 338 CB ALA A 25 32.347 1.245 -0.476 1.00 0.00 C ATOM 0 H ALA A 25 32.329 -1.024 -1.540 1.00 0.00 H new ATOM 0 HA ALA A 25 33.483 1.550 -2.277 1.00 0.00 H new ATOM 0 HB1 ALA A 25 32.682 2.173 -0.011 1.00 0.00 H new ATOM 0 HB2 ALA A 25 31.390 1.411 -0.970 1.00 0.00 H new ATOM 0 HB3 ALA A 25 32.232 0.477 0.289 1.00 0.00 H new ATOM 344 N TRP A 26 35.103 -0.655 -0.573 1.00 0.00 N ATOM 345 CA TRP A 26 36.375 -0.965 0.070 1.00 0.00 C ATOM 346 C TRP A 26 37.536 -0.572 -0.832 1.00 0.00 C ATOM 347 O TRP A 26 38.615 -0.220 -0.354 1.00 0.00 O ATOM 348 CB TRP A 26 36.454 -2.454 0.399 1.00 0.00 C ATOM 349 CG TRP A 26 36.413 -2.717 1.869 1.00 0.00 C ATOM 350 CD1 TRP A 26 35.313 -3.055 2.602 1.00 0.00 C ATOM 351 CD2 TRP A 26 37.518 -2.664 2.790 1.00 0.00 C ATOM 352 NE1 TRP A 26 35.680 -3.203 3.907 1.00 0.00 N ATOM 353 CE2 TRP A 26 37.015 -2.975 4.061 1.00 0.00 C ATOM 354 CE3 TRP A 26 38.880 -2.383 2.664 1.00 0.00 C ATOM 355 CZ2 TRP A 26 37.826 -3.012 5.183 1.00 0.00 C ATOM 356 CZ3 TRP A 26 39.698 -2.419 3.784 1.00 0.00 C ATOM 357 CH2 TRP A 26 39.176 -2.729 5.034 1.00 0.00 C ATOM 0 H TRP A 26 34.537 -1.472 -0.802 1.00 0.00 H new ATOM 0 HA TRP A 26 36.440 -0.394 0.996 1.00 0.00 H new ATOM 0 HB2 TRP A 26 35.626 -2.974 -0.083 1.00 0.00 H new ATOM 0 HB3 TRP A 26 37.374 -2.866 -0.015 1.00 0.00 H new ATOM 0 HD1 TRP A 26 34.314 -3.184 2.212 1.00 0.00 H new ATOM 0 HE1 TRP A 26 35.043 -3.450 4.664 1.00 0.00 H new ATOM 0 HE3 TRP A 26 39.295 -2.138 1.698 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 37.417 -3.256 6.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 40.752 -2.204 3.683 1.00 0.00 H new ATOM 0 HH2 TRP A 26 39.826 -2.750 5.896 1.00 0.00 H new ATOM 368 N ALA A 27 37.312 -0.638 -2.139 1.00 0.00 N ATOM 369 CA ALA A 27 38.344 -0.292 -3.111 1.00 0.00 C ATOM 370 C ALA A 27 38.960 1.061 -2.778 1.00 0.00 C ATOM 371 O ALA A 27 40.181 1.192 -2.693 1.00 0.00 O ATOM 372 CB ALA A 27 37.744 -0.263 -4.516 1.00 0.00 C ATOM 0 H ALA A 27 36.425 -0.928 -2.551 1.00 0.00 H new ATOM 0 HA ALA A 27 39.129 -1.048 -3.072 1.00 0.00 H new ATOM 0 HB1 ALA A 27 38.519 -0.004 -5.237 1.00 0.00 H new ATOM 0 HB2 ALA A 27 37.336 -1.245 -4.758 1.00 0.00 H new ATOM 0 HB3 ALA A 27 36.948 0.480 -4.556 1.00 0.00 H new ATOM 378 N MET A 28 38.111 2.066 -2.585 1.00 0.00 N ATOM 379 CA MET A 28 38.575 3.413 -2.257 1.00 0.00 C ATOM 380 C MET A 28 39.574 3.358 -1.105 1.00 0.00 C ATOM 381 O MET A 28 40.665 3.920 -1.188 1.00 0.00 O ATOM 382 CB MET A 28 37.384 4.304 -1.867 1.00 0.00 C ATOM 383 CG MET A 28 37.120 5.429 -2.885 1.00 0.00 C ATOM 384 SD MET A 28 37.195 4.866 -4.596 1.00 0.00 S ATOM 385 CE MET A 28 36.975 6.422 -5.475 1.00 0.00 C ATOM 0 H MET A 28 37.097 1.974 -2.650 1.00 0.00 H new ATOM 0 HA MET A 28 39.064 3.836 -3.134 1.00 0.00 H new ATOM 0 HB2 MET A 28 36.490 3.687 -1.774 1.00 0.00 H new ATOM 0 HB3 MET A 28 37.571 4.744 -0.887 1.00 0.00 H new ATOM 0 HG2 MET A 28 36.138 5.861 -2.694 1.00 0.00 H new ATOM 0 HG3 MET A 28 37.852 6.223 -2.738 1.00 0.00 H new ATOM 0 HE1 MET A 28 36.998 6.239 -6.549 1.00 0.00 H new ATOM 0 HE2 MET A 28 36.016 6.861 -5.202 1.00 0.00 H new ATOM 0 HE3 MET A 28 37.778 7.108 -5.206 1.00 0.00 H new ATOM 395 N VAL A 29 39.190 2.676 -0.030 1.00 0.00 N ATOM 396 CA VAL A 29 40.042 2.541 1.141 1.00 0.00 C ATOM 397 C VAL A 29 41.327 1.806 0.784 1.00 0.00 C ATOM 398 O VAL A 29 42.403 2.138 1.282 1.00 0.00 O ATOM 399 CB VAL A 29 39.293 1.786 2.231 1.00 0.00 C ATOM 400 CG1 VAL A 29 40.159 1.653 3.474 1.00 0.00 C ATOM 401 CG2 VAL A 29 37.980 2.489 2.563 1.00 0.00 C ATOM 0 H VAL A 29 38.288 2.207 0.052 1.00 0.00 H new ATOM 0 HA VAL A 29 40.304 3.535 1.504 1.00 0.00 H new ATOM 0 HB VAL A 29 39.062 0.786 1.864 1.00 0.00 H new ATOM 0 HG11 VAL A 29 39.610 1.111 4.244 1.00 0.00 H new ATOM 0 HG12 VAL A 29 41.070 1.108 3.226 1.00 0.00 H new ATOM 0 HG13 VAL A 29 40.419 2.645 3.844 1.00 0.00 H new ATOM 0 HG21 VAL A 29 37.458 1.936 3.344 1.00 0.00 H new ATOM 0 HG22 VAL A 29 38.187 3.501 2.912 1.00 0.00 H new ATOM 0 HG23 VAL A 29 37.355 2.534 1.671 1.00 0.00 H new ATOM 411 N VAL A 30 41.210 0.804 -0.082 1.00 0.00 N ATOM 412 CA VAL A 30 42.364 0.022 -0.507 1.00 0.00 C ATOM 413 C VAL A 30 43.374 0.926 -1.218 1.00 0.00 C ATOM 414 O VAL A 30 44.582 0.711 -1.134 1.00 0.00 O ATOM 415 CB VAL A 30 41.890 -1.156 -1.389 1.00 0.00 C ATOM 416 CG1 VAL A 30 42.258 -0.983 -2.864 1.00 0.00 C ATOM 417 CG2 VAL A 30 42.458 -2.469 -0.858 1.00 0.00 C ATOM 0 H VAL A 30 40.327 0.515 -0.503 1.00 0.00 H new ATOM 0 HA VAL A 30 42.874 -0.403 0.358 1.00 0.00 H new ATOM 0 HB VAL A 30 40.801 -1.173 -1.335 1.00 0.00 H new ATOM 0 HG11 VAL A 30 41.899 -1.841 -3.432 1.00 0.00 H new ATOM 0 HG12 VAL A 30 41.797 -0.074 -3.250 1.00 0.00 H new ATOM 0 HG13 VAL A 30 43.341 -0.910 -2.963 1.00 0.00 H new ATOM 0 HG21 VAL A 30 42.118 -3.293 -1.486 1.00 0.00 H new ATOM 0 HG22 VAL A 30 43.547 -2.427 -0.873 1.00 0.00 H new ATOM 0 HG23 VAL A 30 42.115 -2.627 0.164 1.00 0.00 H new ATOM 427 N VAL A 31 42.862 1.937 -1.913 1.00 0.00 N ATOM 428 CA VAL A 31 43.701 2.880 -2.636 1.00 0.00 C ATOM 429 C VAL A 31 44.408 3.832 -1.672 1.00 0.00 C ATOM 430 O VAL A 31 45.340 4.537 -2.058 1.00 0.00 O ATOM 431 CB VAL A 31 42.835 3.667 -3.611 1.00 0.00 C ATOM 432 CG1 VAL A 31 43.656 4.722 -4.333 1.00 0.00 C ATOM 433 CG2 VAL A 31 42.176 2.726 -4.619 1.00 0.00 C ATOM 0 H VAL A 31 41.862 2.123 -1.989 1.00 0.00 H new ATOM 0 HA VAL A 31 44.466 2.329 -3.183 1.00 0.00 H new ATOM 0 HB VAL A 31 42.054 4.171 -3.041 1.00 0.00 H new ATOM 0 HG11 VAL A 31 43.016 5.271 -5.024 1.00 0.00 H new ATOM 0 HG12 VAL A 31 44.081 5.413 -3.605 1.00 0.00 H new ATOM 0 HG13 VAL A 31 44.460 4.240 -4.889 1.00 0.00 H new ATOM 0 HG21 VAL A 31 41.561 3.304 -5.308 1.00 0.00 H new ATOM 0 HG22 VAL A 31 42.946 2.195 -5.178 1.00 0.00 H new ATOM 0 HG23 VAL A 31 41.550 2.007 -4.090 1.00 0.00 H new ATOM 443 N ILE A 32 43.955 3.854 -0.423 1.00 0.00 N ATOM 444 CA ILE A 32 44.540 4.728 0.591 1.00 0.00 C ATOM 445 C ILE A 32 45.601 3.986 1.399 1.00 0.00 C ATOM 446 O ILE A 32 46.642 4.550 1.736 1.00 0.00 O ATOM 447 CB ILE A 32 43.441 5.246 1.514 1.00 0.00 C ATOM 448 CG1 ILE A 32 42.403 6.031 0.713 1.00 0.00 C ATOM 449 CG2 ILE A 32 44.027 6.118 2.620 1.00 0.00 C ATOM 450 CD1 ILE A 32 41.271 6.532 1.607 1.00 0.00 C ATOM 0 H ILE A 32 43.184 3.277 -0.087 1.00 0.00 H new ATOM 0 HA ILE A 32 45.021 5.570 0.093 1.00 0.00 H new ATOM 0 HB ILE A 32 42.953 4.389 1.978 1.00 0.00 H new ATOM 0 HG12 ILE A 32 42.884 6.878 0.223 1.00 0.00 H new ATOM 0 HG13 ILE A 32 41.994 5.398 -0.074 1.00 0.00 H new ATOM 0 HG21 ILE A 32 43.224 6.476 3.265 1.00 0.00 H new ATOM 0 HG22 ILE A 32 44.733 5.533 3.209 1.00 0.00 H new ATOM 0 HG23 ILE A 32 44.543 6.970 2.177 1.00 0.00 H new ATOM 0 HD11 ILE A 32 40.550 7.086 1.005 1.00 0.00 H new ATOM 0 HD12 ILE A 32 40.775 5.682 2.076 1.00 0.00 H new ATOM 0 HD13 ILE A 32 41.679 7.186 2.378 1.00 0.00 H new ATOM 462 N VAL A 33 45.333 2.721 1.711 1.00 0.00 N ATOM 463 CA VAL A 33 46.254 1.905 2.478 1.00 0.00 C ATOM 464 C VAL A 33 47.246 1.214 1.541 1.00 0.00 C ATOM 465 O VAL A 33 48.413 1.036 1.883 1.00 0.00 O ATOM 466 CB VAL A 33 45.442 0.886 3.285 1.00 0.00 C ATOM 467 CG1 VAL A 33 46.301 -0.281 3.746 1.00 0.00 C ATOM 468 CG2 VAL A 33 44.781 1.566 4.482 1.00 0.00 C ATOM 0 H VAL A 33 44.476 2.240 1.439 1.00 0.00 H new ATOM 0 HA VAL A 33 46.831 2.524 3.165 1.00 0.00 H new ATOM 0 HB VAL A 33 44.668 0.485 2.630 1.00 0.00 H new ATOM 0 HG11 VAL A 33 45.689 -0.981 4.315 1.00 0.00 H new ATOM 0 HG12 VAL A 33 46.721 -0.789 2.878 1.00 0.00 H new ATOM 0 HG13 VAL A 33 47.109 0.089 4.377 1.00 0.00 H new ATOM 0 HG21 VAL A 33 44.207 0.831 5.047 1.00 0.00 H new ATOM 0 HG22 VAL A 33 45.548 1.999 5.124 1.00 0.00 H new ATOM 0 HG23 VAL A 33 44.115 2.354 4.131 1.00 0.00 H new ATOM 478 N GLY A 34 46.776 0.826 0.362 1.00 0.00 N ATOM 479 CA GLY A 34 47.630 0.157 -0.613 1.00 0.00 C ATOM 480 C GLY A 34 48.795 1.052 -1.011 1.00 0.00 C ATOM 481 O GLY A 34 49.926 0.589 -1.154 1.00 0.00 O ATOM 0 H GLY A 34 45.812 0.962 0.058 1.00 0.00 H new ATOM 0 HA2 GLY A 34 48.008 -0.775 -0.194 1.00 0.00 H new ATOM 0 HA3 GLY A 34 47.047 -0.104 -1.496 1.00 0.00 H new ATOM 485 N ALA A 35 48.514 2.341 -1.184 1.00 0.00 N ATOM 486 CA ALA A 35 49.542 3.306 -1.560 1.00 0.00 C ATOM 487 C ALA A 35 50.735 3.194 -0.619 1.00 0.00 C ATOM 488 O ALA A 35 51.877 3.427 -1.013 1.00 0.00 O ATOM 489 CB ALA A 35 48.969 4.719 -1.508 1.00 0.00 C ATOM 0 H ALA A 35 47.583 2.741 -1.070 1.00 0.00 H new ATOM 0 HA ALA A 35 49.874 3.092 -2.576 1.00 0.00 H new ATOM 0 HB1 ALA A 35 49.741 5.435 -1.790 1.00 0.00 H new ATOM 0 HB2 ALA A 35 48.131 4.798 -2.201 1.00 0.00 H new ATOM 0 HB3 ALA A 35 48.625 4.935 -0.497 1.00 0.00 H new ATOM 495 N THR A 36 50.455 2.831 0.627 1.00 0.00 N ATOM 496 CA THR A 36 51.493 2.677 1.641 1.00 0.00 C ATOM 497 C THR A 36 52.270 1.384 1.400 1.00 0.00 C ATOM 498 O THR A 36 53.500 1.370 1.460 1.00 0.00 O ATOM 499 CB THR A 36 50.843 2.687 3.032 1.00 0.00 C ATOM 500 OG1 THR A 36 50.477 4.014 3.378 1.00 0.00 O ATOM 501 CG2 THR A 36 51.774 2.116 4.102 1.00 0.00 C ATOM 0 H THR A 36 49.511 2.636 0.962 1.00 0.00 H new ATOM 0 HA THR A 36 52.199 3.505 1.581 1.00 0.00 H new ATOM 0 HB THR A 36 49.958 2.053 2.989 1.00 0.00 H new ATOM 0 HG1 THR A 36 50.061 4.018 4.265 1.00 0.00 H new ATOM 0 HG21 THR A 36 51.274 2.142 5.070 1.00 0.00 H new ATOM 0 HG22 THR A 36 52.027 1.086 3.852 1.00 0.00 H new ATOM 0 HG23 THR A 36 52.685 2.713 4.148 1.00 0.00 H new ATOM 509 N ILE A 37 51.549 0.302 1.123 1.00 0.00 N ATOM 510 CA ILE A 37 52.178 -0.992 0.870 1.00 0.00 C ATOM 511 C ILE A 37 53.051 -0.915 -0.375 1.00 0.00 C ATOM 512 O ILE A 37 54.132 -1.502 -0.425 1.00 0.00 O ATOM 513 CB ILE A 37 51.111 -2.067 0.692 1.00 0.00 C ATOM 514 CG1 ILE A 37 50.225 -2.142 1.929 1.00 0.00 C ATOM 515 CG2 ILE A 37 51.755 -3.421 0.412 1.00 0.00 C ATOM 516 CD1 ILE A 37 49.205 -3.274 1.816 1.00 0.00 C ATOM 0 H ILE A 37 50.531 0.294 1.068 1.00 0.00 H new ATOM 0 HA ILE A 37 52.803 -1.252 1.724 1.00 0.00 H new ATOM 0 HB ILE A 37 50.491 -1.801 -0.164 1.00 0.00 H new ATOM 0 HG12 ILE A 37 50.844 -2.295 2.813 1.00 0.00 H new ATOM 0 HG13 ILE A 37 49.705 -1.194 2.064 1.00 0.00 H new ATOM 0 HG21 ILE A 37 50.978 -4.175 0.288 1.00 0.00 H new ATOM 0 HG22 ILE A 37 52.350 -3.360 -0.499 1.00 0.00 H new ATOM 0 HG23 ILE A 37 52.399 -3.697 1.247 1.00 0.00 H new ATOM 0 HD11 ILE A 37 48.589 -3.300 2.715 1.00 0.00 H new ATOM 0 HD12 ILE A 37 48.570 -3.106 0.946 1.00 0.00 H new ATOM 0 HD13 ILE A 37 49.727 -4.225 1.707 1.00 0.00 H new ATOM 528 N GLY A 38 52.576 -0.183 -1.377 1.00 0.00 N ATOM 529 CA GLY A 38 53.310 -0.020 -2.626 1.00 0.00 C ATOM 530 C GLY A 38 54.708 0.503 -2.360 1.00 0.00 C ATOM 531 O GLY A 38 55.701 -0.179 -2.608 1.00 0.00 O ATOM 0 H GLY A 38 51.683 0.308 -1.348 1.00 0.00 H new ATOM 0 HA2 GLY A 38 53.367 -0.975 -3.148 1.00 0.00 H new ATOM 0 HA3 GLY A 38 52.776 0.670 -3.280 1.00 0.00 H new ATOM 535 N ILE A 39 54.775 1.724 -1.860 1.00 0.00 N ATOM 536 CA ILE A 39 56.044 2.360 -1.560 1.00 0.00 C ATOM 537 C ILE A 39 56.867 1.502 -0.607 1.00 0.00 C ATOM 538 O ILE A 39 58.072 1.329 -0.800 1.00 0.00 O ATOM 539 CB ILE A 39 55.791 3.733 -0.952 1.00 0.00 C ATOM 540 CG1 ILE A 39 54.996 4.612 -1.916 1.00 0.00 C ATOM 541 CG2 ILE A 39 57.105 4.402 -0.597 1.00 0.00 C ATOM 542 CD1 ILE A 39 53.817 5.278 -1.213 1.00 0.00 C ATOM 0 H ILE A 39 53.958 2.298 -1.652 1.00 0.00 H new ATOM 0 HA ILE A 39 56.610 2.473 -2.485 1.00 0.00 H new ATOM 0 HB ILE A 39 55.206 3.602 -0.042 1.00 0.00 H new ATOM 0 HG12 ILE A 39 55.649 5.376 -2.338 1.00 0.00 H new ATOM 0 HG13 ILE A 39 54.633 4.008 -2.747 1.00 0.00 H new ATOM 0 HG21 ILE A 39 56.909 5.383 -0.163 1.00 0.00 H new ATOM 0 HG22 ILE A 39 57.643 3.787 0.125 1.00 0.00 H new ATOM 0 HG23 ILE A 39 57.709 4.518 -1.497 1.00 0.00 H new ATOM 0 HD11 ILE A 39 53.271 5.897 -1.925 1.00 0.00 H new ATOM 0 HD12 ILE A 39 53.152 4.512 -0.813 1.00 0.00 H new ATOM 0 HD13 ILE A 39 54.184 5.901 -0.398 1.00 0.00 H new ATOM 554 N LYS A 40 56.221 0.963 0.420 1.00 0.00 N ATOM 555 CA LYS A 40 56.903 0.128 1.392 1.00 0.00 C ATOM 556 C LYS A 40 57.627 -1.017 0.691 1.00 0.00 C ATOM 557 O LYS A 40 58.718 -1.415 1.099 1.00 0.00 O ATOM 558 CB LYS A 40 55.892 -0.418 2.391 1.00 0.00 C ATOM 559 CG LYS A 40 56.534 -0.665 3.746 1.00 0.00 C ATOM 560 CD LYS A 40 56.160 0.438 4.732 1.00 0.00 C ATOM 561 CE LYS A 40 57.081 1.656 4.607 1.00 0.00 C ATOM 562 NZ LYS A 40 58.506 1.246 4.446 1.00 0.00 N ATOM 0 H LYS A 40 55.225 1.091 0.598 1.00 0.00 H new ATOM 0 HA LYS A 40 57.643 0.727 1.923 1.00 0.00 H new ATOM 0 HB2 LYS A 40 55.068 0.287 2.500 1.00 0.00 H new ATOM 0 HB3 LYS A 40 55.468 -1.348 2.012 1.00 0.00 H new ATOM 0 HG2 LYS A 40 56.213 -1.631 4.135 1.00 0.00 H new ATOM 0 HG3 LYS A 40 57.618 -0.710 3.637 1.00 0.00 H new ATOM 0 HD2 LYS A 40 55.128 0.744 4.559 1.00 0.00 H new ATOM 0 HD3 LYS A 40 56.211 0.048 5.749 1.00 0.00 H new ATOM 0 HE2 LYS A 40 56.775 2.259 3.752 1.00 0.00 H new ATOM 0 HE3 LYS A 40 56.979 2.284 5.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 59.126 1.982 4.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 58.668 0.350 4.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 58.719 1.121 3.436 1.00 0.00 H new ATOM 576 N LEU A 41 57.015 -1.540 -0.367 1.00 0.00 N ATOM 577 CA LEU A 41 57.601 -2.640 -1.129 1.00 0.00 C ATOM 578 C LEU A 41 58.873 -2.185 -1.840 1.00 0.00 C ATOM 579 O LEU A 41 59.885 -2.888 -1.829 1.00 0.00 O ATOM 580 CB LEU A 41 56.595 -3.163 -2.152 1.00 0.00 C ATOM 581 CG LEU A 41 55.646 -4.190 -1.533 1.00 0.00 C ATOM 582 CD1 LEU A 41 54.645 -4.683 -2.574 1.00 0.00 C ATOM 583 CD2 LEU A 41 56.413 -5.371 -0.929 1.00 0.00 C ATOM 0 H LEU A 41 56.112 -1.220 -0.717 1.00 0.00 H new ATOM 0 HA LEU A 41 57.857 -3.441 -0.435 1.00 0.00 H new ATOM 0 HB2 LEU A 41 56.018 -2.330 -2.555 1.00 0.00 H new ATOM 0 HB3 LEU A 41 57.127 -3.616 -2.988 1.00 0.00 H new ATOM 0 HG LEU A 41 55.104 -3.698 -0.726 1.00 0.00 H new ATOM 0 HD11 LEU A 41 53.976 -5.413 -2.118 1.00 0.00 H new ATOM 0 HD12 LEU A 41 54.062 -3.840 -2.946 1.00 0.00 H new ATOM 0 HD13 LEU A 41 55.180 -5.148 -3.402 1.00 0.00 H new ATOM 0 HD21 LEU A 41 55.707 -6.081 -0.498 1.00 0.00 H new ATOM 0 HD22 LEU A 41 56.994 -5.864 -1.708 1.00 0.00 H new ATOM 0 HD23 LEU A 41 57.084 -5.009 -0.150 1.00 0.00 H new ATOM 595 N PHE A 42 58.817 -1.010 -2.461 1.00 0.00 N ATOM 596 CA PHE A 42 59.968 -0.466 -3.180 1.00 0.00 C ATOM 597 C PHE A 42 61.197 -0.438 -2.282 1.00 0.00 C ATOM 598 O PHE A 42 62.272 -0.889 -2.671 1.00 0.00 O ATOM 599 CB PHE A 42 59.657 0.948 -3.668 1.00 0.00 C ATOM 600 CG PHE A 42 60.569 1.401 -4.785 1.00 0.00 C ATOM 601 CD1 PHE A 42 61.938 1.486 -4.579 1.00 0.00 C ATOM 602 CD2 PHE A 42 60.035 1.736 -6.019 1.00 0.00 C ATOM 603 CE1 PHE A 42 62.768 1.904 -5.607 1.00 0.00 C ATOM 604 CE2 PHE A 42 60.865 2.155 -7.045 1.00 0.00 C ATOM 605 CZ PHE A 42 62.232 2.239 -6.839 1.00 0.00 C ATOM 0 H PHE A 42 57.988 -0.416 -2.482 1.00 0.00 H new ATOM 0 HA PHE A 42 60.174 -1.108 -4.036 1.00 0.00 H new ATOM 0 HB2 PHE A 42 58.623 0.989 -4.011 1.00 0.00 H new ATOM 0 HB3 PHE A 42 59.743 1.642 -2.832 1.00 0.00 H new ATOM 0 HD1 PHE A 42 62.357 1.227 -3.618 1.00 0.00 H new ATOM 0 HD2 PHE A 42 58.969 1.670 -6.181 1.00 0.00 H new ATOM 0 HE1 PHE A 42 63.834 1.969 -5.447 1.00 0.00 H new ATOM 0 HE2 PHE A 42 60.447 2.416 -8.006 1.00 0.00 H new ATOM 0 HZ PHE A 42 62.880 2.566 -7.639 1.00 0.00 H new ATOM 615 N LYS A 43 61.033 0.104 -1.084 1.00 0.00 N ATOM 616 CA LYS A 43 62.128 0.208 -0.129 1.00 0.00 C ATOM 617 C LYS A 43 62.819 -1.136 0.080 1.00 0.00 C ATOM 618 O LYS A 43 63.972 -1.184 0.506 1.00 0.00 O ATOM 619 CB LYS A 43 61.586 0.737 1.183 1.00 0.00 C ATOM 620 CG LYS A 43 61.187 2.200 1.015 1.00 0.00 C ATOM 621 CD LYS A 43 62.128 3.150 1.783 1.00 0.00 C ATOM 622 CE LYS A 43 61.880 4.628 1.449 1.00 0.00 C ATOM 623 NZ LYS A 43 61.153 4.795 0.155 1.00 0.00 N ATOM 0 H LYS A 43 60.147 0.481 -0.748 1.00 0.00 H new ATOM 0 HA LYS A 43 62.876 0.895 -0.525 1.00 0.00 H new ATOM 0 HB2 LYS A 43 60.724 0.148 1.497 1.00 0.00 H new ATOM 0 HB3 LYS A 43 62.339 0.642 1.965 1.00 0.00 H new ATOM 0 HG2 LYS A 43 61.197 2.459 -0.044 1.00 0.00 H new ATOM 0 HG3 LYS A 43 60.165 2.339 1.368 1.00 0.00 H new ATOM 0 HD2 LYS A 43 61.997 2.997 2.854 1.00 0.00 H new ATOM 0 HD3 LYS A 43 63.162 2.898 1.549 1.00 0.00 H new ATOM 0 HE2 LYS A 43 61.303 5.089 2.251 1.00 0.00 H new ATOM 0 HE3 LYS A 43 62.834 5.153 1.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 61.066 5.807 -0.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 61.681 4.319 -0.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 60.205 4.375 0.233 1.00 0.00 H new ATOM 637 N LYS A 44 62.115 -2.226 -0.213 1.00 0.00 N ATOM 638 CA LYS A 44 62.679 -3.561 -0.042 1.00 0.00 C ATOM 639 C LYS A 44 63.266 -4.068 -1.361 1.00 0.00 C ATOM 640 O LYS A 44 64.485 -4.114 -1.526 1.00 0.00 O ATOM 641 CB LYS A 44 61.596 -4.509 0.503 1.00 0.00 C ATOM 642 CG LYS A 44 61.847 -5.995 0.189 1.00 0.00 C ATOM 643 CD LYS A 44 63.279 -6.468 0.586 1.00 0.00 C ATOM 644 CE LYS A 44 63.724 -5.888 1.931 1.00 0.00 C ATOM 645 NZ LYS A 44 63.121 -6.640 3.069 1.00 0.00 N ATOM 0 H LYS A 44 61.159 -2.212 -0.568 1.00 0.00 H new ATOM 0 HA LYS A 44 63.495 -3.523 0.680 1.00 0.00 H new ATOM 0 HB2 LYS A 44 61.528 -4.383 1.584 1.00 0.00 H new ATOM 0 HB3 LYS A 44 60.631 -4.219 0.087 1.00 0.00 H new ATOM 0 HG2 LYS A 44 61.111 -6.602 0.716 1.00 0.00 H new ATOM 0 HG3 LYS A 44 61.696 -6.166 -0.877 1.00 0.00 H new ATOM 0 HD2 LYS A 44 63.300 -7.557 0.636 1.00 0.00 H new ATOM 0 HD3 LYS A 44 63.986 -6.171 -0.188 1.00 0.00 H new ATOM 0 HE2 LYS A 44 64.811 -5.924 2.004 1.00 0.00 H new ATOM 0 HE3 LYS A 44 63.435 -4.839 1.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 63.440 -6.225 3.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 62.084 -6.585 3.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 63.418 -7.636 3.023 1.00 0.00 H new ATOM 659 N PHE A 45 62.400 -4.451 -2.296 1.00 0.00 N ATOM 660 CA PHE A 45 62.851 -4.955 -3.587 1.00 0.00 C ATOM 661 C PHE A 45 63.472 -3.843 -4.418 1.00 0.00 C ATOM 662 O PHE A 45 64.463 -4.063 -5.111 1.00 0.00 O ATOM 663 CB PHE A 45 61.689 -5.561 -4.366 1.00 0.00 C ATOM 664 CG PHE A 45 61.547 -7.060 -4.157 1.00 0.00 C ATOM 665 CD1 PHE A 45 62.482 -7.929 -4.719 1.00 0.00 C ATOM 666 CD2 PHE A 45 60.490 -7.580 -3.411 1.00 0.00 C ATOM 667 CE1 PHE A 45 62.358 -9.296 -4.534 1.00 0.00 C ATOM 668 CE2 PHE A 45 60.375 -8.949 -3.232 1.00 0.00 C ATOM 669 CZ PHE A 45 61.307 -9.805 -3.791 1.00 0.00 C ATOM 0 H PHE A 45 61.387 -4.422 -2.183 1.00 0.00 H new ATOM 0 HA PHE A 45 63.600 -5.723 -3.393 1.00 0.00 H new ATOM 0 HB2 PHE A 45 60.763 -5.069 -4.067 1.00 0.00 H new ATOM 0 HB3 PHE A 45 61.828 -5.360 -5.428 1.00 0.00 H new ATOM 0 HD1 PHE A 45 63.304 -7.536 -5.299 1.00 0.00 H new ATOM 0 HD2 PHE A 45 59.761 -6.915 -2.972 1.00 0.00 H new ATOM 0 HE1 PHE A 45 63.083 -9.967 -4.971 1.00 0.00 H new ATOM 0 HE2 PHE A 45 59.555 -9.349 -2.654 1.00 0.00 H new ATOM 0 HZ PHE A 45 61.214 -10.871 -3.648 1.00 0.00 H new ATOM 679 N THR A 46 62.886 -2.654 -4.353 1.00 0.00 N ATOM 680 CA THR A 46 63.378 -1.498 -5.106 1.00 0.00 C ATOM 681 C THR A 46 63.760 -1.880 -6.537 1.00 0.00 C ATOM 682 O THR A 46 64.769 -1.414 -7.066 1.00 0.00 O ATOM 683 CB THR A 46 64.574 -0.864 -4.391 1.00 0.00 C ATOM 684 OG1 THR A 46 65.178 0.109 -5.228 1.00 0.00 O ATOM 685 CG2 THR A 46 65.602 -1.919 -3.994 1.00 0.00 C ATOM 0 H THR A 46 62.063 -2.460 -3.783 1.00 0.00 H new ATOM 0 HA THR A 46 62.568 -0.770 -5.159 1.00 0.00 H new ATOM 0 HB THR A 46 64.211 -0.385 -3.482 1.00 0.00 H new ATOM 0 HG1 THR A 46 65.531 -0.325 -6.033 1.00 0.00 H new ATOM 0 HG21 THR A 46 66.440 -1.439 -3.488 1.00 0.00 H new ATOM 0 HG22 THR A 46 65.140 -2.643 -3.323 1.00 0.00 H new ATOM 0 HG23 THR A 46 65.962 -2.430 -4.887 1.00 0.00 H new ATOM 693 N SER A 47 62.934 -2.714 -7.163 1.00 0.00 N ATOM 694 CA SER A 47 63.164 -3.143 -8.544 1.00 0.00 C ATOM 695 C SER A 47 64.374 -4.068 -8.659 1.00 0.00 C ATOM 696 O SER A 47 64.881 -4.293 -9.758 1.00 0.00 O ATOM 697 CB SER A 47 63.365 -1.923 -9.435 1.00 0.00 C ATOM 698 OG SER A 47 62.833 -2.166 -10.730 1.00 0.00 O ATOM 0 H SER A 47 62.096 -3.109 -6.736 1.00 0.00 H new ATOM 0 HA SER A 47 62.286 -3.702 -8.868 1.00 0.00 H new ATOM 0 HB2 SER A 47 62.877 -1.055 -8.991 1.00 0.00 H new ATOM 0 HB3 SER A 47 64.427 -1.689 -9.509 1.00 0.00 H new ATOM 0 HG SER A 47 62.660 -3.125 -10.838 1.00 0.00 H new ATOM 704 N LYS A 48 64.835 -4.605 -7.535 1.00 0.00 N ATOM 705 CA LYS A 48 65.982 -5.505 -7.535 1.00 0.00 C ATOM 706 C LYS A 48 65.783 -6.618 -8.555 1.00 0.00 C ATOM 707 O LYS A 48 66.637 -6.851 -9.411 1.00 0.00 O ATOM 708 CB LYS A 48 66.180 -6.110 -6.145 1.00 0.00 C ATOM 709 CG LYS A 48 66.916 -5.157 -5.205 1.00 0.00 C ATOM 710 CD LYS A 48 68.429 -5.330 -5.315 1.00 0.00 C ATOM 711 CE LYS A 48 69.146 -3.982 -5.338 1.00 0.00 C ATOM 712 NZ LYS A 48 68.853 -3.233 -6.593 1.00 0.00 N ATOM 0 H LYS A 48 64.433 -4.433 -6.614 1.00 0.00 H new ATOM 0 HA LYS A 48 66.869 -4.932 -7.804 1.00 0.00 H new ATOM 0 HB2 LYS A 48 65.209 -6.362 -5.718 1.00 0.00 H new ATOM 0 HB3 LYS A 48 66.742 -7.040 -6.231 1.00 0.00 H new ATOM 0 HG2 LYS A 48 66.647 -4.128 -5.443 1.00 0.00 H new ATOM 0 HG3 LYS A 48 66.600 -5.340 -4.178 1.00 0.00 H new ATOM 0 HD2 LYS A 48 68.791 -5.921 -4.474 1.00 0.00 H new ATOM 0 HD3 LYS A 48 68.668 -5.886 -6.222 1.00 0.00 H new ATOM 0 HE2 LYS A 48 68.837 -3.389 -4.477 1.00 0.00 H new ATOM 0 HE3 LYS A 48 70.221 -4.138 -5.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 69.612 -2.544 -6.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 68.796 -3.899 -7.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 67.947 -2.732 -6.495 1.00 0.00 H new ATOM 726 N ALA A 49 64.650 -7.305 -8.457 1.00 0.00 N ATOM 727 CA ALA A 49 64.331 -8.389 -9.358 1.00 0.00 C ATOM 728 C ALA A 49 63.012 -8.124 -10.069 1.00 0.00 C ATOM 729 O ALA A 49 62.060 -8.893 -9.942 1.00 0.00 O ATOM 730 CB ALA A 49 64.257 -9.704 -8.589 1.00 0.00 C ATOM 0 H ALA A 49 63.935 -7.122 -7.753 1.00 0.00 H new ATOM 0 HA ALA A 49 65.119 -8.459 -10.107 1.00 0.00 H new ATOM 0 HB1 ALA A 49 64.016 -10.515 -9.277 1.00 0.00 H new ATOM 0 HB2 ALA A 49 65.218 -9.903 -8.116 1.00 0.00 H new ATOM 0 HB3 ALA A 49 63.483 -9.635 -7.824 1.00 0.00 H new ATOM 736 N SER A 50 62.962 -7.029 -10.820 1.00 0.00 N ATOM 737 CA SER A 50 61.757 -6.658 -11.554 1.00 0.00 C ATOM 738 C SER A 50 61.969 -5.340 -12.286 1.00 0.00 C ATOM 739 O SER A 50 61.563 -5.241 -13.464 1.00 0.00 O ATOM 740 CB SER A 50 60.579 -6.537 -10.594 1.00 0.00 C ATOM 741 OG SER A 50 59.505 -5.848 -11.218 1.00 0.00 O ATOM 742 OXT SER A 50 62.540 -4.409 -11.682 1.00 0.00 O ATOM 0 H SER A 50 63.742 -6.382 -10.937 1.00 0.00 H new ATOM 0 HA SER A 50 61.541 -7.435 -12.287 1.00 0.00 H new ATOM 0 HB2 SER A 50 60.252 -7.529 -10.282 1.00 0.00 H new ATOM 0 HB3 SER A 50 60.887 -6.005 -9.694 1.00 0.00 H new ATOM 0 HG SER A 50 58.754 -5.778 -10.592 1.00 0.00 H new TER 748 SER A 50