USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 375 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+ 172:sc= 0 (180deg=-0.0553) USER MOD Single : A 8 LYS NZ :NH3+ 161:sc= -0.223 (180deg=-0.858) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -5.13! C(o=-5.1!,f=-4.7!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -46:sc= 0.0632 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 178:sc= -5.05! USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot -98:sc= -0.507! USER MOD Single : A 47 SER OG : rot 110:sc= -1.34! USER MOD Single : A 48 LYS NZ :NH3+ -136:sc= -1.36 (180deg=-4.02!) USER MOD Single : A 50 SER OG : rot 180:sc= -0.708 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.640 -0.630 15.713 1.00 0.00 N ATOM 2 CA ALA A 1 4.401 0.652 15.717 1.00 0.00 C ATOM 3 C ALA A 1 4.868 0.973 14.296 1.00 0.00 C ATOM 4 O ALA A 1 5.978 1.416 14.082 1.00 0.00 O ATOM 5 CB ALA A 1 5.619 0.520 16.636 1.00 0.00 C ATOM 0 H1 ALA A 1 3.440 -0.918 16.692 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.745 -0.501 15.200 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.204 -1.367 15.244 1.00 0.00 H new ATOM 0 HA ALA A 1 3.758 1.454 16.078 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.176 1.457 16.639 1.00 0.00 H new ATOM 0 HB2 ALA A 1 5.287 0.291 17.649 1.00 0.00 H new ATOM 0 HB3 ALA A 1 6.262 -0.283 16.275 1.00 0.00 H new ATOM 13 N GLU A 2 4.027 0.754 13.322 1.00 0.00 N ATOM 14 CA GLU A 2 4.424 1.047 11.915 1.00 0.00 C ATOM 15 C GLU A 2 3.344 1.904 11.250 1.00 0.00 C ATOM 16 O GLU A 2 2.413 1.396 10.656 1.00 0.00 O ATOM 17 CB GLU A 2 4.581 -0.266 11.144 1.00 0.00 C ATOM 18 CG GLU A 2 5.657 -1.125 11.813 1.00 0.00 C ATOM 19 CD GLU A 2 6.389 -1.947 10.751 1.00 0.00 C ATOM 20 OE1 GLU A 2 5.894 -2.017 9.639 1.00 0.00 O ATOM 21 OE2 GLU A 2 7.433 -2.493 11.069 1.00 0.00 O ATOM 0 H GLU A 2 3.083 0.385 13.439 1.00 0.00 H new ATOM 0 HA GLU A 2 5.371 1.586 11.909 1.00 0.00 H new ATOM 0 HB2 GLU A 2 3.633 -0.803 11.123 1.00 0.00 H new ATOM 0 HB3 GLU A 2 4.855 -0.062 10.109 1.00 0.00 H new ATOM 0 HG2 GLU A 2 6.364 -0.490 12.347 1.00 0.00 H new ATOM 0 HG3 GLU A 2 5.202 -1.787 12.550 1.00 0.00 H new ATOM 28 N GLY A 3 3.460 3.201 11.344 1.00 0.00 N ATOM 29 CA GLY A 3 2.439 4.090 10.718 1.00 0.00 C ATOM 30 C GLY A 3 2.472 3.914 9.201 1.00 0.00 C ATOM 31 O GLY A 3 1.450 3.758 8.562 1.00 0.00 O ATOM 0 H GLY A 3 4.218 3.684 11.827 1.00 0.00 H new ATOM 0 HA2 GLY A 3 1.447 3.849 11.101 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.638 5.130 10.979 1.00 0.00 H new ATOM 35 N ASP A 4 3.638 3.938 8.618 1.00 0.00 N ATOM 36 CA ASP A 4 3.738 3.772 7.141 1.00 0.00 C ATOM 37 C ASP A 4 5.104 3.181 6.790 1.00 0.00 C ATOM 38 O ASP A 4 6.000 3.135 7.610 1.00 0.00 O ATOM 39 CB ASP A 4 3.580 5.133 6.460 1.00 0.00 C ATOM 40 CG ASP A 4 2.458 5.918 7.140 1.00 0.00 C ATOM 41 OD1 ASP A 4 1.315 5.508 7.017 1.00 0.00 O ATOM 42 OD2 ASP A 4 2.760 6.917 7.773 1.00 0.00 O ATOM 0 H ASP A 4 4.527 4.066 9.101 1.00 0.00 H new ATOM 0 HA ASP A 4 2.950 3.102 6.796 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.515 5.691 6.518 1.00 0.00 H new ATOM 0 HB3 ASP A 4 3.354 4.998 5.402 1.00 0.00 H new ATOM 47 N ASP A 5 5.272 2.727 5.578 1.00 0.00 N ATOM 48 CA ASP A 5 6.582 2.139 5.181 1.00 0.00 C ATOM 49 C ASP A 5 7.700 3.151 5.460 1.00 0.00 C ATOM 50 O ASP A 5 7.482 4.345 5.405 1.00 0.00 O ATOM 51 CB ASP A 5 6.560 1.800 3.686 1.00 0.00 C ATOM 52 CG ASP A 5 6.703 0.286 3.497 1.00 0.00 C ATOM 53 OD1 ASP A 5 6.952 -0.395 4.479 1.00 0.00 O ATOM 54 OD2 ASP A 5 6.562 -0.166 2.373 1.00 0.00 O ATOM 0 H ASP A 5 4.560 2.738 4.847 1.00 0.00 H new ATOM 0 HA ASP A 5 6.762 1.230 5.755 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.628 2.146 3.239 1.00 0.00 H new ATOM 0 HB3 ASP A 5 7.371 2.318 3.174 1.00 0.00 H new ATOM 59 N PRO A 6 8.871 2.635 5.754 1.00 0.00 N ATOM 60 CA PRO A 6 10.041 3.462 6.050 1.00 0.00 C ATOM 61 C PRO A 6 10.655 3.997 4.753 1.00 0.00 C ATOM 62 O PRO A 6 11.310 5.021 4.740 1.00 0.00 O ATOM 63 CB PRO A 6 11.002 2.499 6.752 1.00 0.00 C ATOM 64 CG PRO A 6 10.574 1.066 6.315 1.00 0.00 C ATOM 65 CD PRO A 6 9.116 1.185 5.814 1.00 0.00 C ATOM 0 HA PRO A 6 9.805 4.334 6.660 1.00 0.00 H new ATOM 0 HB2 PRO A 6 12.034 2.701 6.466 1.00 0.00 H new ATOM 0 HB3 PRO A 6 10.943 2.610 7.835 1.00 0.00 H new ATOM 0 HG2 PRO A 6 11.226 0.688 5.528 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.643 0.368 7.149 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.992 0.720 4.836 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.420 0.691 6.493 1.00 0.00 H new ATOM 73 N ALA A 7 10.450 3.311 3.664 1.00 0.00 N ATOM 74 CA ALA A 7 11.022 3.778 2.371 1.00 0.00 C ATOM 75 C ALA A 7 10.024 3.505 1.245 1.00 0.00 C ATOM 76 O ALA A 7 10.382 3.024 0.188 1.00 0.00 O ATOM 77 CB ALA A 7 12.326 3.030 2.091 1.00 0.00 C ATOM 0 H ALA A 7 9.911 2.447 3.613 1.00 0.00 H new ATOM 0 HA ALA A 7 11.223 4.848 2.427 1.00 0.00 H new ATOM 0 HB1 ALA A 7 12.745 3.371 1.145 1.00 0.00 H new ATOM 0 HB2 ALA A 7 13.037 3.225 2.894 1.00 0.00 H new ATOM 0 HB3 ALA A 7 12.127 1.960 2.035 1.00 0.00 H new ATOM 83 N LYS A 8 8.773 3.808 1.461 1.00 0.00 N ATOM 84 CA LYS A 8 7.755 3.566 0.401 1.00 0.00 C ATOM 85 C LYS A 8 8.196 4.250 -0.895 1.00 0.00 C ATOM 86 O LYS A 8 7.875 3.810 -1.980 1.00 0.00 O ATOM 87 CB LYS A 8 6.408 4.140 0.845 1.00 0.00 C ATOM 88 CG LYS A 8 6.615 5.540 1.425 1.00 0.00 C ATOM 89 CD LYS A 8 5.870 5.658 2.756 1.00 0.00 C ATOM 90 CE LYS A 8 5.182 7.022 2.841 1.00 0.00 C ATOM 91 NZ LYS A 8 4.530 7.168 4.174 1.00 0.00 N ATOM 0 H LYS A 8 8.413 4.212 2.325 1.00 0.00 H new ATOM 0 HA LYS A 8 7.656 2.494 0.232 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.723 4.183 -0.001 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.952 3.490 1.591 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.678 5.730 1.573 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.251 6.292 0.725 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.131 4.861 2.843 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.567 5.539 3.586 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.911 7.819 2.692 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.439 7.117 2.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.347 8.174 4.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.631 6.646 4.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.157 6.786 4.911 1.00 0.00 H new ATOM 105 N ALA A 9 8.930 5.325 -0.790 1.00 0.00 N ATOM 106 CA ALA A 9 9.390 6.035 -2.016 1.00 0.00 C ATOM 107 C ALA A 9 10.075 5.041 -2.956 1.00 0.00 C ATOM 108 O ALA A 9 9.566 4.718 -4.013 1.00 0.00 O ATOM 109 CB ALA A 9 10.379 7.136 -1.628 1.00 0.00 C ATOM 0 H ALA A 9 9.230 5.741 0.091 1.00 0.00 H new ATOM 0 HA ALA A 9 8.532 6.479 -2.521 1.00 0.00 H new ATOM 0 HB1 ALA A 9 10.716 7.655 -2.525 1.00 0.00 H new ATOM 0 HB2 ALA A 9 9.890 7.845 -0.960 1.00 0.00 H new ATOM 0 HB3 ALA A 9 11.237 6.693 -1.122 1.00 0.00 H new ATOM 115 N ALA A 10 11.226 4.550 -2.583 1.00 0.00 N ATOM 116 CA ALA A 10 11.934 3.579 -3.461 1.00 0.00 C ATOM 117 C ALA A 10 10.998 2.418 -3.789 1.00 0.00 C ATOM 118 O ALA A 10 11.013 1.892 -4.877 1.00 0.00 O ATOM 119 CB ALA A 10 13.177 3.047 -2.750 1.00 0.00 C ATOM 0 H ALA A 10 11.704 4.779 -1.711 1.00 0.00 H new ATOM 0 HA ALA A 10 12.235 4.079 -4.382 1.00 0.00 H new ATOM 0 HB1 ALA A 10 13.691 2.337 -3.398 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.846 3.876 -2.518 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.883 2.548 -1.827 1.00 0.00 H new ATOM 125 N PHE A 11 10.179 2.012 -2.861 1.00 0.00 N ATOM 126 CA PHE A 11 9.250 0.887 -3.148 1.00 0.00 C ATOM 127 C PHE A 11 8.596 1.119 -4.510 1.00 0.00 C ATOM 128 O PHE A 11 8.576 0.248 -5.358 1.00 0.00 O ATOM 129 CB PHE A 11 8.172 0.815 -2.066 1.00 0.00 C ATOM 130 CG PHE A 11 8.097 -0.595 -1.535 1.00 0.00 C ATOM 131 CD1 PHE A 11 7.254 -1.530 -2.147 1.00 0.00 C ATOM 132 CD2 PHE A 11 8.876 -0.969 -0.434 1.00 0.00 C ATOM 133 CE1 PHE A 11 7.189 -2.840 -1.657 1.00 0.00 C ATOM 134 CE2 PHE A 11 8.812 -2.278 0.056 1.00 0.00 C ATOM 135 CZ PHE A 11 7.968 -3.214 -0.555 1.00 0.00 C ATOM 0 H PHE A 11 10.113 2.407 -1.923 1.00 0.00 H new ATOM 0 HA PHE A 11 9.804 -0.052 -3.158 1.00 0.00 H new ATOM 0 HB2 PHE A 11 8.404 1.509 -1.258 1.00 0.00 H new ATOM 0 HB3 PHE A 11 7.207 1.114 -2.476 1.00 0.00 H new ATOM 0 HD1 PHE A 11 6.654 -1.241 -2.997 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.527 -0.247 0.037 1.00 0.00 H new ATOM 0 HE1 PHE A 11 6.538 -3.562 -2.129 1.00 0.00 H new ATOM 0 HE2 PHE A 11 9.413 -2.567 0.905 1.00 0.00 H new ATOM 0 HZ PHE A 11 7.918 -4.224 -0.176 1.00 0.00 H new ATOM 145 N ASP A 12 8.071 2.293 -4.731 1.00 0.00 N ATOM 146 CA ASP A 12 7.429 2.586 -6.041 1.00 0.00 C ATOM 147 C ASP A 12 8.506 2.639 -7.127 1.00 0.00 C ATOM 148 O ASP A 12 8.268 2.302 -8.268 1.00 0.00 O ATOM 149 CB ASP A 12 6.712 3.936 -5.972 1.00 0.00 C ATOM 150 CG ASP A 12 6.015 4.210 -7.305 1.00 0.00 C ATOM 151 OD1 ASP A 12 5.235 3.372 -7.726 1.00 0.00 O ATOM 152 OD2 ASP A 12 6.274 5.254 -7.882 1.00 0.00 O ATOM 0 H ASP A 12 8.059 3.061 -4.060 1.00 0.00 H new ATOM 0 HA ASP A 12 6.706 1.805 -6.275 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.983 3.932 -5.162 1.00 0.00 H new ATOM 0 HB3 ASP A 12 7.427 4.729 -5.753 1.00 0.00 H new ATOM 157 N SER A 13 9.692 3.063 -6.778 1.00 0.00 N ATOM 158 CA SER A 13 10.787 3.138 -7.790 1.00 0.00 C ATOM 159 C SER A 13 11.370 1.739 -8.021 1.00 0.00 C ATOM 160 O SER A 13 11.072 1.088 -9.002 1.00 0.00 O ATOM 161 CB SER A 13 11.890 4.071 -7.284 1.00 0.00 C ATOM 162 OG SER A 13 11.342 5.361 -7.045 1.00 0.00 O ATOM 0 H SER A 13 9.950 3.360 -5.837 1.00 0.00 H new ATOM 0 HA SER A 13 10.386 3.524 -8.727 1.00 0.00 H new ATOM 0 HB2 SER A 13 12.326 3.673 -6.368 1.00 0.00 H new ATOM 0 HB3 SER A 13 12.693 4.135 -8.018 1.00 0.00 H new ATOM 0 HG SER A 13 12.046 5.960 -6.719 1.00 0.00 H new ATOM 168 N LEU A 14 12.207 1.279 -7.125 1.00 0.00 N ATOM 169 CA LEU A 14 12.821 -0.072 -7.285 1.00 0.00 C ATOM 170 C LEU A 14 11.789 -1.066 -7.832 1.00 0.00 C ATOM 171 O LEU A 14 12.121 -1.963 -8.579 1.00 0.00 O ATOM 172 CB LEU A 14 13.319 -0.566 -5.924 1.00 0.00 C ATOM 173 CG LEU A 14 12.127 -0.772 -4.989 1.00 0.00 C ATOM 174 CD1 LEU A 14 11.682 -2.234 -5.041 1.00 0.00 C ATOM 175 CD2 LEU A 14 12.534 -0.415 -3.559 1.00 0.00 C ATOM 0 H LEU A 14 12.492 1.785 -6.286 1.00 0.00 H new ATOM 0 HA LEU A 14 13.653 -0.000 -7.986 1.00 0.00 H new ATOM 0 HB2 LEU A 14 13.867 -1.501 -6.043 1.00 0.00 H new ATOM 0 HB3 LEU A 14 14.012 0.157 -5.494 1.00 0.00 H new ATOM 0 HG LEU A 14 11.304 -0.131 -5.305 1.00 0.00 H new ATOM 0 HD11 LEU A 14 10.832 -2.380 -4.374 1.00 0.00 H new ATOM 0 HD12 LEU A 14 11.392 -2.490 -6.060 1.00 0.00 H new ATOM 0 HD13 LEU A 14 12.505 -2.876 -4.726 1.00 0.00 H new ATOM 0 HD21 LEU A 14 11.685 -0.562 -2.892 1.00 0.00 H new ATOM 0 HD22 LEU A 14 13.358 -1.056 -3.244 1.00 0.00 H new ATOM 0 HD23 LEU A 14 12.850 0.627 -3.520 1.00 0.00 H new ATOM 187 N GLN A 15 10.542 -0.921 -7.469 1.00 0.00 N ATOM 188 CA GLN A 15 9.514 -1.872 -7.976 1.00 0.00 C ATOM 189 C GLN A 15 9.139 -1.510 -9.411 1.00 0.00 C ATOM 190 O GLN A 15 9.212 -2.329 -10.303 1.00 0.00 O ATOM 191 CB GLN A 15 8.265 -1.811 -7.091 1.00 0.00 C ATOM 192 CG GLN A 15 7.310 -2.938 -7.494 1.00 0.00 C ATOM 193 CD GLN A 15 6.285 -3.176 -6.381 1.00 0.00 C ATOM 194 OE1 GLN A 15 5.974 -2.280 -5.620 1.00 0.00 O ATOM 195 NE2 GLN A 15 5.748 -4.361 -6.251 1.00 0.00 N ATOM 0 H GLN A 15 10.194 -0.190 -6.848 1.00 0.00 H new ATOM 0 HA GLN A 15 9.923 -2.882 -7.952 1.00 0.00 H new ATOM 0 HB2 GLN A 15 8.542 -1.910 -6.042 1.00 0.00 H new ATOM 0 HB3 GLN A 15 7.773 -0.844 -7.200 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.799 -2.679 -8.421 1.00 0.00 H new ATOM 0 HG3 GLN A 15 7.872 -3.852 -7.684 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.009 -5.112 -6.890 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.068 -4.534 -5.511 1.00 0.00 H new ATOM 204 N ALA A 16 8.734 -0.287 -9.643 1.00 0.00 N ATOM 205 CA ALA A 16 8.343 0.126 -11.026 1.00 0.00 C ATOM 206 C ALA A 16 9.462 -0.175 -12.004 1.00 0.00 C ATOM 207 O ALA A 16 9.261 -0.239 -13.200 1.00 0.00 O ATOM 208 CB ALA A 16 8.029 1.623 -11.050 1.00 0.00 C ATOM 0 H ALA A 16 8.657 0.443 -8.935 1.00 0.00 H new ATOM 0 HA ALA A 16 7.457 -0.436 -11.321 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.745 1.919 -12.060 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.207 1.833 -10.365 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.911 2.185 -10.742 1.00 0.00 H new ATOM 214 N SER A 17 10.622 -0.371 -11.510 1.00 0.00 N ATOM 215 CA SER A 17 11.781 -0.687 -12.400 1.00 0.00 C ATOM 216 C SER A 17 11.782 -2.187 -12.752 1.00 0.00 C ATOM 217 O SER A 17 12.821 -2.776 -12.979 1.00 0.00 O ATOM 218 CB SER A 17 13.082 -0.333 -11.684 1.00 0.00 C ATOM 219 OG SER A 17 13.931 0.378 -12.577 1.00 0.00 O ATOM 0 H SER A 17 10.842 -0.330 -10.515 1.00 0.00 H new ATOM 0 HA SER A 17 11.696 -0.105 -13.318 1.00 0.00 H new ATOM 0 HB2 SER A 17 12.872 0.273 -10.803 1.00 0.00 H new ATOM 0 HB3 SER A 17 13.578 -1.239 -11.337 1.00 0.00 H new ATOM 0 HG SER A 17 14.767 0.608 -12.120 1.00 0.00 H new ATOM 225 N ALA A 18 10.632 -2.813 -12.789 1.00 0.00 N ATOM 226 CA ALA A 18 10.585 -4.268 -13.112 1.00 0.00 C ATOM 227 C ALA A 18 11.547 -5.007 -12.196 1.00 0.00 C ATOM 228 O ALA A 18 12.545 -5.545 -12.632 1.00 0.00 O ATOM 229 CB ALA A 18 10.993 -4.488 -14.565 1.00 0.00 C ATOM 0 H ALA A 18 9.727 -2.379 -12.610 1.00 0.00 H new ATOM 0 HA ALA A 18 9.572 -4.643 -12.967 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.957 -5.553 -14.796 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.307 -3.951 -15.221 1.00 0.00 H new ATOM 0 HB3 ALA A 18 12.007 -4.118 -14.718 1.00 0.00 H new ATOM 235 N THR A 19 11.263 -5.030 -10.925 1.00 0.00 N ATOM 236 CA THR A 19 12.177 -5.731 -9.978 1.00 0.00 C ATOM 237 C THR A 19 11.449 -6.904 -9.324 1.00 0.00 C ATOM 238 O THR A 19 12.026 -7.656 -8.565 1.00 0.00 O ATOM 239 CB THR A 19 12.641 -4.748 -8.892 1.00 0.00 C ATOM 240 OG1 THR A 19 13.804 -5.262 -8.257 1.00 0.00 O ATOM 241 CG2 THR A 19 11.531 -4.558 -7.850 1.00 0.00 C ATOM 0 H THR A 19 10.443 -4.597 -10.501 1.00 0.00 H new ATOM 0 HA THR A 19 13.041 -6.106 -10.526 1.00 0.00 H new ATOM 0 HB THR A 19 12.868 -3.786 -9.351 1.00 0.00 H new ATOM 0 HG1 THR A 19 13.670 -6.210 -8.047 1.00 0.00 H new ATOM 0 HG21 THR A 19 11.867 -3.860 -7.083 1.00 0.00 H new ATOM 0 HG22 THR A 19 10.640 -4.161 -8.336 1.00 0.00 H new ATOM 0 HG23 THR A 19 11.296 -5.518 -7.389 1.00 0.00 H new ATOM 249 N GLU A 20 10.188 -7.063 -9.597 1.00 0.00 N ATOM 250 CA GLU A 20 9.443 -8.181 -8.969 1.00 0.00 C ATOM 251 C GLU A 20 8.428 -8.737 -9.933 1.00 0.00 C ATOM 252 O GLU A 20 8.309 -9.928 -10.116 1.00 0.00 O ATOM 253 CB GLU A 20 8.738 -7.667 -7.715 1.00 0.00 C ATOM 254 CG GLU A 20 8.235 -8.847 -6.894 1.00 0.00 C ATOM 255 CD GLU A 20 9.080 -8.985 -5.627 1.00 0.00 C ATOM 256 OE1 GLU A 20 10.161 -9.541 -5.717 1.00 0.00 O ATOM 257 OE2 GLU A 20 8.631 -8.531 -4.587 1.00 0.00 O ATOM 0 H GLU A 20 9.644 -6.470 -10.224 1.00 0.00 H new ATOM 0 HA GLU A 20 10.140 -8.975 -8.702 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.424 -7.063 -7.121 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.904 -7.022 -7.992 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.187 -8.700 -6.631 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.291 -9.763 -7.482 1.00 0.00 H new ATOM 264 N TYR A 21 7.716 -7.883 -10.542 1.00 0.00 N ATOM 265 CA TYR A 21 6.670 -8.305 -11.531 1.00 0.00 C ATOM 266 C TYR A 21 5.783 -7.111 -11.858 1.00 0.00 C ATOM 267 O TYR A 21 5.449 -6.869 -13.001 1.00 0.00 O ATOM 268 CB TYR A 21 5.790 -9.429 -10.945 1.00 0.00 C ATOM 269 CG TYR A 21 5.077 -8.926 -9.709 1.00 0.00 C ATOM 270 CD1 TYR A 21 3.862 -8.240 -9.832 1.00 0.00 C ATOM 271 CD2 TYR A 21 5.630 -9.142 -8.443 1.00 0.00 C ATOM 272 CE1 TYR A 21 3.204 -7.770 -8.691 1.00 0.00 C ATOM 273 CE2 TYR A 21 4.969 -8.672 -7.301 1.00 0.00 C ATOM 274 CZ TYR A 21 3.757 -7.987 -7.426 1.00 0.00 C ATOM 275 OH TYR A 21 3.108 -7.524 -6.300 1.00 0.00 O ATOM 0 H TYR A 21 7.795 -6.874 -10.412 1.00 0.00 H new ATOM 0 HA TYR A 21 7.166 -8.672 -12.429 1.00 0.00 H new ATOM 0 HB2 TYR A 21 5.063 -9.759 -11.687 1.00 0.00 H new ATOM 0 HB3 TYR A 21 6.405 -10.293 -10.695 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.433 -8.074 -10.809 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.566 -9.671 -8.346 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.268 -7.239 -8.787 1.00 0.00 H new ATOM 0 HE2 TYR A 21 5.396 -8.839 -6.323 1.00 0.00 H new ATOM 0 HH TYR A 21 3.627 -7.760 -5.503 1.00 0.00 H new ATOM 285 N ILE A 22 5.389 -6.361 -10.864 1.00 0.00 N ATOM 286 CA ILE A 22 4.519 -5.194 -11.132 1.00 0.00 C ATOM 287 C ILE A 22 5.368 -4.020 -11.545 1.00 0.00 C ATOM 288 O ILE A 22 4.870 -2.956 -11.832 1.00 0.00 O ATOM 289 CB ILE A 22 3.699 -4.848 -9.882 1.00 0.00 C ATOM 290 CG1 ILE A 22 3.153 -3.431 -9.961 1.00 0.00 C ATOM 291 CG2 ILE A 22 4.576 -4.931 -8.684 1.00 0.00 C ATOM 292 CD1 ILE A 22 1.813 -3.375 -9.223 1.00 0.00 C ATOM 0 H ILE A 22 5.634 -6.510 -9.885 1.00 0.00 H new ATOM 0 HA ILE A 22 3.828 -5.436 -11.940 1.00 0.00 H new ATOM 0 HB ILE A 22 2.870 -5.553 -9.816 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.858 -2.730 -9.515 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.023 -3.134 -11.002 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.998 -4.686 -7.793 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.973 -5.942 -8.593 1.00 0.00 H new ATOM 0 HG23 ILE A 22 5.401 -4.226 -8.787 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.412 -2.363 -9.273 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.112 -4.067 -9.689 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.960 -3.656 -8.180 1.00 0.00 H new ATOM 304 N GLY A 23 6.643 -4.198 -11.617 1.00 0.00 N ATOM 305 CA GLY A 23 7.489 -3.083 -12.055 1.00 0.00 C ATOM 306 C GLY A 23 6.983 -2.618 -13.419 1.00 0.00 C ATOM 307 O GLY A 23 7.262 -1.520 -13.861 1.00 0.00 O ATOM 0 H GLY A 23 7.132 -5.064 -11.392 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.448 -2.267 -11.334 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.531 -3.397 -12.121 1.00 0.00 H new ATOM 311 N TYR A 24 6.225 -3.460 -14.089 1.00 0.00 N ATOM 312 CA TYR A 24 5.679 -3.098 -15.413 1.00 0.00 C ATOM 313 C TYR A 24 5.211 -1.617 -15.393 1.00 0.00 C ATOM 314 O TYR A 24 5.244 -0.968 -16.419 1.00 0.00 O ATOM 315 CB TYR A 24 4.588 -4.209 -15.827 1.00 0.00 C ATOM 316 CG TYR A 24 3.143 -3.773 -15.736 1.00 0.00 C ATOM 317 CD1 TYR A 24 2.751 -2.516 -16.129 1.00 0.00 C ATOM 318 CD2 TYR A 24 2.190 -4.677 -15.228 1.00 0.00 C ATOM 319 CE1 TYR A 24 1.457 -2.132 -16.022 1.00 0.00 C ATOM 320 CE2 TYR A 24 0.862 -4.292 -15.117 1.00 0.00 C ATOM 321 CZ TYR A 24 0.488 -3.009 -15.513 1.00 0.00 C ATOM 322 OH TYR A 24 -0.827 -2.607 -15.409 1.00 0.00 O ATOM 0 H TYR A 24 5.966 -4.390 -13.759 1.00 0.00 H new ATOM 0 HA TYR A 24 6.423 -3.121 -16.210 1.00 0.00 H new ATOM 0 HB2 TYR A 24 4.789 -4.526 -16.850 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.726 -5.083 -15.190 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.482 -1.828 -16.527 1.00 0.00 H new ATOM 0 HD2 TYR A 24 2.493 -5.669 -14.925 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.168 -1.139 -16.332 1.00 0.00 H new ATOM 0 HE2 TYR A 24 0.125 -4.979 -14.728 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.364 -3.338 -15.038 1.00 0.00 H new ATOM 332 N ALA A 25 4.842 -1.062 -14.219 1.00 0.00 N ATOM 333 CA ALA A 25 4.422 0.427 -14.131 1.00 0.00 C ATOM 334 C ALA A 25 3.093 0.583 -13.369 1.00 0.00 C ATOM 335 O ALA A 25 2.182 1.248 -13.823 1.00 0.00 O ATOM 336 CB ALA A 25 4.246 1.036 -15.525 1.00 0.00 C ATOM 0 H ALA A 25 4.813 -1.565 -13.332 1.00 0.00 H new ATOM 0 HA ALA A 25 5.218 0.947 -13.599 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.951 2.081 -15.431 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.187 0.972 -16.071 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.474 0.489 -16.066 1.00 0.00 H new ATOM 342 N TRP A 26 2.971 -0.036 -12.235 1.00 0.00 N ATOM 343 CA TRP A 26 1.704 0.053 -11.457 1.00 0.00 C ATOM 344 C TRP A 26 1.966 -0.330 -10.034 1.00 0.00 C ATOM 345 O TRP A 26 1.076 -0.723 -9.309 1.00 0.00 O ATOM 346 CB TRP A 26 0.695 -0.923 -12.017 1.00 0.00 C ATOM 347 CG TRP A 26 1.340 -2.267 -12.282 1.00 0.00 C ATOM 348 CD1 TRP A 26 2.458 -2.454 -12.994 1.00 0.00 C ATOM 349 CD2 TRP A 26 0.913 -3.602 -11.868 1.00 0.00 C ATOM 350 NE1 TRP A 26 2.764 -3.780 -13.023 1.00 0.00 N ATOM 351 CE2 TRP A 26 1.827 -4.536 -12.379 1.00 0.00 C ATOM 352 CE3 TRP A 26 -0.158 -4.082 -11.117 1.00 0.00 C ATOM 353 CZ2 TRP A 26 1.690 -5.896 -12.171 1.00 0.00 C ATOM 354 CZ3 TRP A 26 -0.312 -5.466 -10.892 1.00 0.00 C ATOM 355 CH2 TRP A 26 0.613 -6.372 -11.429 1.00 0.00 C ATOM 0 H TRP A 26 3.700 -0.606 -11.806 1.00 0.00 H new ATOM 0 HA TRP A 26 1.324 1.073 -11.518 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -0.131 -1.042 -11.316 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.274 -0.528 -12.941 1.00 0.00 H new ATOM 0 HD1 TRP A 26 3.030 -1.672 -13.472 1.00 0.00 H new ATOM 0 HE1 TRP A 26 3.595 -4.164 -13.473 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -0.876 -3.389 -10.704 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 2.414 -6.584 -12.582 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -1.143 -5.828 -10.305 1.00 0.00 H new ATOM 0 HH2 TRP A 26 0.491 -7.433 -11.268 1.00 0.00 H new ATOM 366 N ALA A 27 3.161 -0.243 -9.625 1.00 0.00 N ATOM 367 CA ALA A 27 3.477 -0.631 -8.261 1.00 0.00 C ATOM 368 C ALA A 27 2.684 0.247 -7.306 1.00 0.00 C ATOM 369 O ALA A 27 2.210 -0.193 -6.278 1.00 0.00 O ATOM 370 CB ALA A 27 4.973 -0.458 -8.004 1.00 0.00 C ATOM 0 H ALA A 27 3.950 0.085 -10.182 1.00 0.00 H new ATOM 0 HA ALA A 27 3.215 -1.677 -8.105 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.202 -0.751 -6.979 1.00 0.00 H new ATOM 0 HB2 ALA A 27 5.536 -1.085 -8.695 1.00 0.00 H new ATOM 0 HB3 ALA A 27 5.250 0.586 -8.154 1.00 0.00 H new ATOM 376 N MET A 28 2.545 1.492 -7.643 1.00 0.00 N ATOM 377 CA MET A 28 1.798 2.422 -6.780 1.00 0.00 C ATOM 378 C MET A 28 0.422 1.838 -6.447 1.00 0.00 C ATOM 379 O MET A 28 -0.101 2.032 -5.368 1.00 0.00 O ATOM 380 CB MET A 28 1.619 3.757 -7.506 1.00 0.00 C ATOM 381 CG MET A 28 0.708 4.668 -6.680 1.00 0.00 C ATOM 382 SD MET A 28 1.618 6.158 -6.206 1.00 0.00 S ATOM 383 CE MET A 28 1.098 7.192 -7.597 1.00 0.00 C ATOM 0 H MET A 28 2.925 1.906 -8.494 1.00 0.00 H new ATOM 0 HA MET A 28 2.355 2.576 -5.856 1.00 0.00 H new ATOM 0 HB2 MET A 28 2.587 4.234 -7.657 1.00 0.00 H new ATOM 0 HB3 MET A 28 1.187 3.591 -8.493 1.00 0.00 H new ATOM 0 HG2 MET A 28 -0.176 4.937 -7.258 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.360 4.143 -5.791 1.00 0.00 H new ATOM 0 HE1 MET A 28 1.551 8.179 -7.506 1.00 0.00 H new ATOM 0 HE2 MET A 28 1.416 6.731 -8.532 1.00 0.00 H new ATOM 0 HE3 MET A 28 0.012 7.290 -7.592 1.00 0.00 H new ATOM 393 N VAL A 29 -0.172 1.134 -7.370 1.00 0.00 N ATOM 394 CA VAL A 29 -1.521 0.547 -7.115 1.00 0.00 C ATOM 395 C VAL A 29 -1.481 -0.335 -5.863 1.00 0.00 C ATOM 396 O VAL A 29 -2.372 -0.295 -5.037 1.00 0.00 O ATOM 397 CB VAL A 29 -1.943 -0.300 -8.317 1.00 0.00 C ATOM 398 CG1 VAL A 29 -3.227 -1.057 -7.980 1.00 0.00 C ATOM 399 CG2 VAL A 29 -2.191 0.612 -9.522 1.00 0.00 C ATOM 0 H VAL A 29 0.218 0.938 -8.292 1.00 0.00 H new ATOM 0 HA VAL A 29 -2.238 1.354 -6.962 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.153 -1.012 -8.556 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.529 -1.661 -8.836 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -3.052 -1.706 -7.122 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -4.017 -0.345 -7.742 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -2.492 0.009 -10.379 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.982 1.323 -9.283 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -1.276 1.154 -9.763 1.00 0.00 H new ATOM 409 N VAL A 30 -0.466 -1.137 -5.720 1.00 0.00 N ATOM 410 CA VAL A 30 -0.383 -2.025 -4.526 1.00 0.00 C ATOM 411 C VAL A 30 -0.081 -1.195 -3.276 1.00 0.00 C ATOM 412 O VAL A 30 -0.732 -1.330 -2.259 1.00 0.00 O ATOM 413 CB VAL A 30 0.727 -3.052 -4.736 1.00 0.00 C ATOM 414 CG1 VAL A 30 0.822 -3.960 -3.508 1.00 0.00 C ATOM 415 CG2 VAL A 30 0.410 -3.895 -5.974 1.00 0.00 C ATOM 0 H VAL A 30 0.310 -1.217 -6.377 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.336 -2.536 -4.392 1.00 0.00 H new ATOM 0 HB VAL A 30 1.678 -2.538 -4.879 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.614 -4.693 -3.658 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.046 -3.358 -2.627 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.127 -4.476 -3.363 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.201 -4.629 -6.126 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.540 -4.410 -5.830 1.00 0.00 H new ATOM 0 HG23 VAL A 30 0.343 -3.247 -6.848 1.00 0.00 H new ATOM 425 N VAL A 31 0.903 -0.342 -3.339 1.00 0.00 N ATOM 426 CA VAL A 31 1.245 0.488 -2.151 1.00 0.00 C ATOM 427 C VAL A 31 -0.028 1.108 -1.570 1.00 0.00 C ATOM 428 O VAL A 31 -0.310 0.987 -0.389 1.00 0.00 O ATOM 429 CB VAL A 31 2.215 1.599 -2.566 1.00 0.00 C ATOM 430 CG1 VAL A 31 2.302 2.648 -1.454 1.00 0.00 C ATOM 431 CG2 VAL A 31 3.601 0.998 -2.805 1.00 0.00 C ATOM 0 H VAL A 31 1.485 -0.184 -4.162 1.00 0.00 H new ATOM 0 HA VAL A 31 1.715 -0.141 -1.395 1.00 0.00 H new ATOM 0 HB VAL A 31 1.856 2.070 -3.481 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.993 3.437 -1.751 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.315 3.076 -1.280 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.661 2.178 -0.538 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.293 1.786 -3.100 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.957 0.528 -1.888 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.542 0.251 -3.597 1.00 0.00 H new ATOM 441 N ILE A 32 -0.801 1.776 -2.380 1.00 0.00 N ATOM 442 CA ILE A 32 -2.041 2.399 -1.851 1.00 0.00 C ATOM 443 C ILE A 32 -2.972 1.325 -1.354 1.00 0.00 C ATOM 444 O ILE A 32 -3.459 1.404 -0.285 1.00 0.00 O ATOM 445 CB ILE A 32 -2.724 3.223 -2.933 1.00 0.00 C ATOM 446 CG1 ILE A 32 -3.608 4.295 -2.282 1.00 0.00 C ATOM 447 CG2 ILE A 32 -3.580 2.331 -3.840 1.00 0.00 C ATOM 448 CD1 ILE A 32 -4.524 3.648 -1.246 1.00 0.00 C ATOM 0 H ILE A 32 -0.629 1.916 -3.376 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.781 3.061 -1.025 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.956 3.699 -3.542 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.986 5.054 -1.808 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -4.203 4.800 -3.043 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -4.058 2.942 -4.605 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -2.947 1.583 -4.317 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -4.345 1.833 -3.244 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -5.150 4.412 -0.786 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -5.156 2.906 -1.733 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -3.920 3.163 -0.479 1.00 0.00 H new ATOM 460 N VAL A 33 -3.226 0.308 -2.121 1.00 0.00 N ATOM 461 CA VAL A 33 -4.144 -0.747 -1.617 1.00 0.00 C ATOM 462 C VAL A 33 -3.730 -1.106 -0.203 1.00 0.00 C ATOM 463 O VAL A 33 -4.534 -1.527 0.601 1.00 0.00 O ATOM 464 CB VAL A 33 -4.080 -1.978 -2.518 1.00 0.00 C ATOM 465 CG1 VAL A 33 -4.805 -3.144 -1.844 1.00 0.00 C ATOM 466 CG2 VAL A 33 -4.751 -1.665 -3.859 1.00 0.00 C ATOM 0 H VAL A 33 -2.848 0.161 -3.057 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.170 -0.380 -1.621 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.038 -2.249 -2.688 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -4.759 -4.022 -2.488 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.327 -3.368 -0.890 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.847 -2.874 -1.673 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -4.705 -2.544 -4.502 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.793 -1.393 -3.690 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.233 -0.836 -4.340 1.00 0.00 H new ATOM 476 N GLY A 34 -2.493 -0.884 0.133 1.00 0.00 N ATOM 477 CA GLY A 34 -2.071 -1.151 1.525 1.00 0.00 C ATOM 478 C GLY A 34 -2.748 -0.085 2.368 1.00 0.00 C ATOM 479 O GLY A 34 -3.407 -0.363 3.351 1.00 0.00 O ATOM 0 H GLY A 34 -1.766 -0.533 -0.490 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.371 -2.150 1.841 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.987 -1.098 1.623 1.00 0.00 H new ATOM 483 N ALA A 35 -2.609 1.147 1.951 1.00 0.00 N ATOM 484 CA ALA A 35 -3.257 2.276 2.669 1.00 0.00 C ATOM 485 C ALA A 35 -4.798 2.125 2.616 1.00 0.00 C ATOM 486 O ALA A 35 -5.446 2.092 3.636 1.00 0.00 O ATOM 487 CB ALA A 35 -2.854 3.594 2.006 1.00 0.00 C ATOM 0 H ALA A 35 -2.066 1.418 1.132 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.934 2.271 3.710 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.327 4.424 2.530 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.771 3.707 2.050 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -3.176 3.591 0.965 1.00 0.00 H new ATOM 493 N THR A 36 -5.402 2.040 1.432 1.00 0.00 N ATOM 494 CA THR A 36 -6.889 1.902 1.380 1.00 0.00 C ATOM 495 C THR A 36 -7.328 0.749 2.286 1.00 0.00 C ATOM 496 O THR A 36 -8.090 0.929 3.208 1.00 0.00 O ATOM 497 CB THR A 36 -7.332 1.611 -0.058 1.00 0.00 C ATOM 498 OG1 THR A 36 -6.846 2.630 -0.918 1.00 0.00 O ATOM 499 CG2 THR A 36 -8.858 1.572 -0.126 1.00 0.00 C ATOM 0 H THR A 36 -4.930 2.061 0.528 1.00 0.00 H new ATOM 0 HA THR A 36 -7.347 2.831 1.720 1.00 0.00 H new ATOM 0 HB THR A 36 -6.931 0.647 -0.372 1.00 0.00 H new ATOM 0 HG1 THR A 36 -7.100 2.427 -1.842 1.00 0.00 H new ATOM 0 HG21 THR A 36 -9.171 1.365 -1.149 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.232 0.789 0.533 1.00 0.00 H new ATOM 0 HG23 THR A 36 -9.261 2.534 0.189 1.00 0.00 H new ATOM 507 N ILE A 37 -6.856 -0.432 2.018 1.00 0.00 N ATOM 508 CA ILE A 37 -7.245 -1.616 2.855 1.00 0.00 C ATOM 509 C ILE A 37 -6.807 -1.409 4.310 1.00 0.00 C ATOM 510 O ILE A 37 -7.281 -2.073 5.213 1.00 0.00 O ATOM 511 CB ILE A 37 -6.549 -2.855 2.308 1.00 0.00 C ATOM 512 CG1 ILE A 37 -6.932 -3.051 0.840 1.00 0.00 C ATOM 513 CG2 ILE A 37 -6.975 -4.082 3.115 1.00 0.00 C ATOM 514 CD1 ILE A 37 -8.444 -3.250 0.730 1.00 0.00 C ATOM 0 H ILE A 37 -6.214 -0.638 1.253 1.00 0.00 H new ATOM 0 HA ILE A 37 -8.328 -1.735 2.820 1.00 0.00 H new ATOM 0 HB ILE A 37 -5.469 -2.727 2.388 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -6.625 -2.185 0.254 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -6.410 -3.915 0.429 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -6.476 -4.967 2.722 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -6.699 -3.944 4.160 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -8.055 -4.211 3.039 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -8.717 -3.390 -0.316 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -8.738 -4.130 1.303 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.956 -2.373 1.125 1.00 0.00 H new ATOM 526 N GLY A 38 -5.908 -0.502 4.540 1.00 0.00 N ATOM 527 CA GLY A 38 -5.426 -0.251 5.933 1.00 0.00 C ATOM 528 C GLY A 38 -6.446 0.600 6.663 1.00 0.00 C ATOM 529 O GLY A 38 -7.172 0.127 7.510 1.00 0.00 O ATOM 0 H GLY A 38 -5.479 0.084 3.823 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -5.280 -1.196 6.457 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -4.460 0.254 5.912 1.00 0.00 H new ATOM 533 N ILE A 39 -6.524 1.854 6.330 1.00 0.00 N ATOM 534 CA ILE A 39 -7.513 2.729 6.990 1.00 0.00 C ATOM 535 C ILE A 39 -8.912 2.185 6.707 1.00 0.00 C ATOM 536 O ILE A 39 -9.876 2.580 7.325 1.00 0.00 O ATOM 537 CB ILE A 39 -7.389 4.147 6.432 1.00 0.00 C ATOM 538 CG1 ILE A 39 -8.373 5.069 7.159 1.00 0.00 C ATOM 539 CG2 ILE A 39 -7.709 4.138 4.936 1.00 0.00 C ATOM 540 CD1 ILE A 39 -7.868 6.512 7.092 1.00 0.00 C ATOM 0 H ILE A 39 -5.942 2.308 5.626 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.335 2.752 8.065 1.00 0.00 H new ATOM 0 HB ILE A 39 -6.372 4.509 6.583 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -9.360 4.997 6.702 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.479 4.758 8.198 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -7.620 5.149 4.539 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -7.009 3.482 4.418 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -8.726 3.776 4.784 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -8.569 7.167 7.609 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.890 6.578 7.569 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -7.785 6.820 6.050 1.00 0.00 H new ATOM 552 N LYS A 40 -9.033 1.273 5.771 1.00 0.00 N ATOM 553 CA LYS A 40 -10.382 0.713 5.464 1.00 0.00 C ATOM 554 C LYS A 40 -10.772 -0.306 6.540 1.00 0.00 C ATOM 555 O LYS A 40 -11.616 -0.048 7.374 1.00 0.00 O ATOM 556 CB LYS A 40 -10.360 0.029 4.093 1.00 0.00 C ATOM 557 CG LYS A 40 -11.717 -0.629 3.829 1.00 0.00 C ATOM 558 CD LYS A 40 -12.535 0.248 2.877 1.00 0.00 C ATOM 559 CE LYS A 40 -12.073 0.010 1.438 1.00 0.00 C ATOM 560 NZ LYS A 40 -13.162 -0.663 0.672 1.00 0.00 N ATOM 0 H LYS A 40 -8.265 0.898 5.214 1.00 0.00 H new ATOM 0 HA LYS A 40 -11.112 1.522 5.450 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -10.140 0.759 3.314 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -9.568 -0.720 4.061 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -11.575 -1.619 3.396 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -12.255 -0.766 4.767 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -13.596 0.016 2.973 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -12.414 1.299 3.140 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -11.814 0.958 0.966 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -11.174 -0.606 1.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -12.849 -0.825 -0.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -13.389 -1.574 1.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -14.009 -0.059 0.669 1.00 0.00 H new ATOM 574 N LEU A 41 -10.166 -1.464 6.527 1.00 0.00 N ATOM 575 CA LEU A 41 -10.511 -2.497 7.550 1.00 0.00 C ATOM 576 C LEU A 41 -10.255 -1.946 8.957 1.00 0.00 C ATOM 577 O LEU A 41 -10.814 -2.417 9.928 1.00 0.00 O ATOM 578 CB LEU A 41 -9.645 -3.740 7.329 1.00 0.00 C ATOM 579 CG LEU A 41 -10.400 -4.742 6.454 1.00 0.00 C ATOM 580 CD1 LEU A 41 -11.733 -5.096 7.115 1.00 0.00 C ATOM 581 CD2 LEU A 41 -10.664 -4.120 5.081 1.00 0.00 C ATOM 0 H LEU A 41 -9.450 -1.739 5.855 1.00 0.00 H new ATOM 0 HA LEU A 41 -11.565 -2.758 7.453 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -8.705 -3.461 6.852 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -9.393 -4.195 8.287 1.00 0.00 H new ATOM 0 HG LEU A 41 -9.801 -5.645 6.338 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -12.270 -5.810 6.491 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -11.548 -5.537 8.094 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -12.332 -4.193 7.232 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -11.202 -4.833 4.456 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -11.263 -3.217 5.200 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -9.715 -3.866 4.608 1.00 0.00 H new ATOM 593 N PHE A 42 -9.410 -0.961 9.078 1.00 0.00 N ATOM 594 CA PHE A 42 -9.114 -0.393 10.426 1.00 0.00 C ATOM 595 C PHE A 42 -10.221 0.580 10.843 1.00 0.00 C ATOM 596 O PHE A 42 -10.862 0.404 11.860 1.00 0.00 O ATOM 597 CB PHE A 42 -7.775 0.349 10.386 1.00 0.00 C ATOM 598 CG PHE A 42 -7.143 0.316 11.758 1.00 0.00 C ATOM 599 CD1 PHE A 42 -7.577 1.203 12.750 1.00 0.00 C ATOM 600 CD2 PHE A 42 -6.123 -0.602 12.038 1.00 0.00 C ATOM 601 CE1 PHE A 42 -6.993 1.173 14.021 1.00 0.00 C ATOM 602 CE2 PHE A 42 -5.538 -0.632 13.311 1.00 0.00 C ATOM 603 CZ PHE A 42 -5.974 0.255 14.302 1.00 0.00 C ATOM 0 H PHE A 42 -8.911 -0.524 8.303 1.00 0.00 H new ATOM 0 HA PHE A 42 -9.063 -1.207 11.149 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -7.111 -0.115 9.656 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -7.927 1.380 10.068 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -8.363 1.911 12.534 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -5.787 -1.287 11.273 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -7.328 1.858 14.786 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -4.751 -1.339 13.527 1.00 0.00 H new ATOM 0 HZ PHE A 42 -5.524 0.231 15.284 1.00 0.00 H new ATOM 613 N LYS A 43 -10.446 1.613 10.073 1.00 0.00 N ATOM 614 CA LYS A 43 -11.507 2.596 10.443 1.00 0.00 C ATOM 615 C LYS A 43 -12.888 2.059 10.043 1.00 0.00 C ATOM 616 O LYS A 43 -13.873 2.760 10.104 1.00 0.00 O ATOM 617 CB LYS A 43 -11.246 3.925 9.730 1.00 0.00 C ATOM 618 CG LYS A 43 -10.550 4.892 10.691 1.00 0.00 C ATOM 619 CD LYS A 43 -9.158 4.357 11.036 1.00 0.00 C ATOM 620 CE LYS A 43 -8.385 5.417 11.822 1.00 0.00 C ATOM 621 NZ LYS A 43 -6.923 5.148 11.715 1.00 0.00 N ATOM 0 H LYS A 43 -9.944 1.818 9.209 1.00 0.00 H new ATOM 0 HA LYS A 43 -11.486 2.751 11.522 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -10.625 3.761 8.849 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -12.186 4.354 9.383 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -10.469 5.879 10.235 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -11.142 5.008 11.599 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -9.243 3.443 11.624 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -8.619 4.100 10.124 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -8.612 6.410 11.434 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.692 5.405 12.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -6.397 5.869 12.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -6.714 4.207 12.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -6.636 5.180 10.716 1.00 0.00 H new ATOM 635 N LYS A 44 -12.970 0.821 9.642 1.00 0.00 N ATOM 636 CA LYS A 44 -14.294 0.248 9.254 1.00 0.00 C ATOM 637 C LYS A 44 -15.106 -0.039 10.520 1.00 0.00 C ATOM 638 O LYS A 44 -16.300 -0.258 10.477 1.00 0.00 O ATOM 639 CB LYS A 44 -14.069 -1.055 8.497 1.00 0.00 C ATOM 640 CG LYS A 44 -15.415 -1.703 8.165 1.00 0.00 C ATOM 641 CD LYS A 44 -15.178 -3.102 7.591 1.00 0.00 C ATOM 642 CE LYS A 44 -15.831 -3.207 6.212 1.00 0.00 C ATOM 643 NZ LYS A 44 -14.887 -3.864 5.264 1.00 0.00 N ATOM 0 H LYS A 44 -12.180 0.180 9.565 1.00 0.00 H new ATOM 0 HA LYS A 44 -14.833 0.954 8.622 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -13.513 -0.862 7.580 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -13.466 -1.736 9.098 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -16.032 -1.765 9.061 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -15.959 -1.090 7.446 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -14.109 -3.298 7.514 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -15.593 -3.856 8.260 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -16.755 -3.781 6.278 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -16.098 -2.215 5.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -15.331 -3.936 4.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -14.017 -3.299 5.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -14.654 -4.817 5.610 1.00 0.00 H new ATOM 657 N PHE A 45 -14.456 -0.041 11.641 1.00 0.00 N ATOM 658 CA PHE A 45 -15.160 -0.316 12.929 1.00 0.00 C ATOM 659 C PHE A 45 -16.288 0.693 13.121 1.00 0.00 C ATOM 660 O PHE A 45 -17.352 0.364 13.603 1.00 0.00 O ATOM 661 CB PHE A 45 -14.165 -0.188 14.086 1.00 0.00 C ATOM 662 CG PHE A 45 -14.212 -1.432 14.943 1.00 0.00 C ATOM 663 CD1 PHE A 45 -13.942 -2.683 14.376 1.00 0.00 C ATOM 664 CD2 PHE A 45 -14.523 -1.333 16.305 1.00 0.00 C ATOM 665 CE1 PHE A 45 -13.982 -3.835 15.172 1.00 0.00 C ATOM 666 CE2 PHE A 45 -14.563 -2.484 17.100 1.00 0.00 C ATOM 667 CZ PHE A 45 -14.293 -3.736 16.534 1.00 0.00 C ATOM 0 H PHE A 45 -13.456 0.137 11.728 1.00 0.00 H new ATOM 0 HA PHE A 45 -15.574 -1.324 12.908 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -13.158 -0.042 13.697 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -14.404 0.689 14.688 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -13.703 -2.760 13.326 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -14.732 -0.368 16.742 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -13.773 -4.800 14.735 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -14.802 -2.407 18.150 1.00 0.00 H new ATOM 0 HZ PHE A 45 -14.325 -4.624 17.147 1.00 0.00 H new ATOM 677 N THR A 46 -16.062 1.920 12.743 1.00 0.00 N ATOM 678 CA THR A 46 -17.099 2.956 12.891 1.00 0.00 C ATOM 679 C THR A 46 -16.452 4.331 12.736 1.00 0.00 C ATOM 680 O THR A 46 -16.758 5.259 13.458 1.00 0.00 O ATOM 681 CB THR A 46 -17.760 2.853 14.272 1.00 0.00 C ATOM 682 OG1 THR A 46 -16.913 2.126 15.152 1.00 0.00 O ATOM 683 CG2 THR A 46 -19.107 2.139 14.149 1.00 0.00 C ATOM 0 H THR A 46 -15.187 2.245 12.333 1.00 0.00 H new ATOM 0 HA THR A 46 -17.862 2.814 12.126 1.00 0.00 H new ATOM 0 HB THR A 46 -17.921 3.855 14.669 1.00 0.00 H new ATOM 0 HG1 THR A 46 -17.210 1.193 15.196 1.00 0.00 H new ATOM 0 HG21 THR A 46 -19.572 2.068 15.132 1.00 0.00 H new ATOM 0 HG22 THR A 46 -19.757 2.702 13.479 1.00 0.00 H new ATOM 0 HG23 THR A 46 -18.953 1.137 13.748 1.00 0.00 H new ATOM 691 N SER A 47 -15.558 4.466 11.798 1.00 0.00 N ATOM 692 CA SER A 47 -14.885 5.777 11.589 1.00 0.00 C ATOM 693 C SER A 47 -15.492 6.465 10.368 1.00 0.00 C ATOM 694 O SER A 47 -16.336 7.331 10.488 1.00 0.00 O ATOM 695 CB SER A 47 -13.390 5.553 11.360 1.00 0.00 C ATOM 696 OG SER A 47 -12.925 6.460 10.367 1.00 0.00 O ATOM 0 H SER A 47 -15.263 3.722 11.165 1.00 0.00 H new ATOM 0 HA SER A 47 -15.025 6.405 12.469 1.00 0.00 H new ATOM 0 HB2 SER A 47 -12.842 5.702 12.290 1.00 0.00 H new ATOM 0 HB3 SER A 47 -13.209 4.526 11.044 1.00 0.00 H new ATOM 0 HG SER A 47 -12.346 7.133 10.783 1.00 0.00 H new ATOM 702 N LYS A 48 -15.077 6.082 9.190 1.00 0.00 N ATOM 703 CA LYS A 48 -15.643 6.715 7.967 1.00 0.00 C ATOM 704 C LYS A 48 -17.062 6.196 7.752 1.00 0.00 C ATOM 705 O LYS A 48 -17.956 6.942 7.406 1.00 0.00 O ATOM 706 CB LYS A 48 -14.774 6.375 6.744 1.00 0.00 C ATOM 707 CG LYS A 48 -14.501 4.867 6.691 1.00 0.00 C ATOM 708 CD LYS A 48 -15.261 4.250 5.513 1.00 0.00 C ATOM 709 CE LYS A 48 -14.671 2.875 5.186 1.00 0.00 C ATOM 710 NZ LYS A 48 -14.085 2.899 3.816 1.00 0.00 N ATOM 0 H LYS A 48 -14.374 5.362 9.024 1.00 0.00 H new ATOM 0 HA LYS A 48 -15.660 7.798 8.093 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -15.278 6.693 5.831 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -13.832 6.921 6.795 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -13.432 4.684 6.583 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -14.812 4.398 7.624 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -16.318 4.154 5.759 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -15.194 4.902 4.642 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -13.905 2.613 5.916 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -15.446 2.111 5.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -14.357 2.034 3.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -14.440 3.730 3.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -13.048 2.950 3.883 1.00 0.00 H new ATOM 724 N ALA A 49 -17.276 4.920 7.965 1.00 0.00 N ATOM 725 CA ALA A 49 -18.636 4.347 7.782 1.00 0.00 C ATOM 726 C ALA A 49 -18.543 2.826 7.600 1.00 0.00 C ATOM 727 O ALA A 49 -19.308 2.241 6.859 1.00 0.00 O ATOM 728 CB ALA A 49 -19.279 4.957 6.542 1.00 0.00 C ATOM 0 H ALA A 49 -16.562 4.253 8.258 1.00 0.00 H new ATOM 0 HA ALA A 49 -19.238 4.571 8.663 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -20.276 4.538 6.406 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -19.353 6.038 6.665 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -18.669 4.732 5.667 1.00 0.00 H new ATOM 734 N SER A 50 -17.620 2.172 8.267 1.00 0.00 N ATOM 735 CA SER A 50 -17.513 0.696 8.109 1.00 0.00 C ATOM 736 C SER A 50 -17.603 0.335 6.624 1.00 0.00 C ATOM 737 O SER A 50 -16.574 0.344 5.969 1.00 0.00 O ATOM 738 CB SER A 50 -18.654 0.024 8.869 1.00 0.00 C ATOM 739 OG SER A 50 -19.570 1.018 9.314 1.00 0.00 O ATOM 740 OXT SER A 50 -18.700 0.059 6.167 1.00 0.00 O ATOM 0 H SER A 50 -16.946 2.595 8.905 1.00 0.00 H new ATOM 0 HA SER A 50 -16.558 0.353 8.507 1.00 0.00 H new ATOM 0 HB2 SER A 50 -19.162 -0.694 8.225 1.00 0.00 H new ATOM 0 HB3 SER A 50 -18.262 -0.533 9.720 1.00 0.00 H new ATOM 0 HG SER A 50 -20.305 0.591 9.801 1.00 0.00 H new TER 746 SER A 50