USER MOD reduce.3.24.130724 H: found=0, std=0, add=504, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 503 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 Set 1.1: A 55 GLN : amide:sc= -0.037 K(o=-0.079,f=-0.75) USER MOD Set 1.2: A 58 MET CE :methyl 135:sc= -0.0418 (180deg=0) USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=-0.075) USER MOD Single : A 1 HIS N :NH3+ -154:sc= 0.00336 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 13:sc= 0.132 USER MOD Single : A 10 TYR OH : rot 24:sc= 0.432 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0463 USER MOD Single : A 18 SER OG : rot -45:sc= 0.0199 USER MOD Single : A 20 MET CE :methyl -140:sc= -10! (180deg=-17.2!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 80:sc= -0.166 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 147:sc= -0.194 (180deg=-1.53!) USER MOD Single : A 39 THR OG1 : rot 120:sc= -0.931 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= -0.0255 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 41:sc= 0.863! USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 5.284 -40.105 0.333 1.00 0.00 N ATOM 2 CA HIS A 1 5.499 -38.642 0.532 1.00 0.00 C ATOM 3 C HIS A 1 6.092 -38.378 1.919 1.00 0.00 C ATOM 4 O HIS A 1 6.246 -39.278 2.721 1.00 0.00 O ATOM 5 CB HIS A 1 4.109 -38.015 0.415 1.00 0.00 C ATOM 6 CG HIS A 1 4.207 -36.718 -0.341 1.00 0.00 C ATOM 7 ND1 HIS A 1 4.213 -35.488 0.299 1.00 0.00 N ATOM 8 CD2 HIS A 1 4.304 -36.443 -1.683 1.00 0.00 C ATOM 9 CE1 HIS A 1 4.311 -34.538 -0.650 1.00 0.00 C ATOM 10 NE2 HIS A 1 4.370 -35.065 -1.875 1.00 0.00 N ATOM 0 H1 HIS A 1 5.313 -40.325 -0.683 1.00 0.00 H new ATOM 0 H2 HIS A 1 6.032 -40.636 0.824 1.00 0.00 H new ATOM 0 H3 HIS A 1 4.357 -40.375 0.719 1.00 0.00 H new ATOM 0 HA HIS A 1 6.195 -38.226 -0.196 1.00 0.00 H new ATOM 0 HB2 HIS A 1 3.432 -38.698 -0.099 1.00 0.00 H new ATOM 0 HB3 HIS A 1 3.693 -37.840 1.407 1.00 0.00 H new ATOM 0 HD2 HIS A 1 4.326 -37.183 -2.470 1.00 0.00 H new ATOM 0 HE1 HIS A 1 4.339 -33.478 -0.445 1.00 0.00 H new ATOM 0 HE2 HIS A 1 4.447 -34.566 -2.761 1.00 0.00 H new ATOM 20 N PHE A 2 6.424 -37.149 2.208 1.00 0.00 N ATOM 21 CA PHE A 2 7.006 -36.826 3.543 1.00 0.00 C ATOM 22 C PHE A 2 6.524 -35.449 4.007 1.00 0.00 C ATOM 23 O PHE A 2 5.995 -34.675 3.235 1.00 0.00 O ATOM 24 CB PHE A 2 8.520 -36.822 3.330 1.00 0.00 C ATOM 25 CG PHE A 2 8.901 -35.657 2.448 1.00 0.00 C ATOM 26 CD1 PHE A 2 8.516 -35.643 1.103 1.00 0.00 C ATOM 27 CD2 PHE A 2 9.638 -34.590 2.976 1.00 0.00 C ATOM 28 CE1 PHE A 2 8.867 -34.563 0.285 1.00 0.00 C ATOM 29 CE2 PHE A 2 9.989 -33.509 2.158 1.00 0.00 C ATOM 30 CZ PHE A 2 9.603 -33.496 0.813 1.00 0.00 C ATOM 0 H PHE A 2 6.318 -36.354 1.578 1.00 0.00 H new ATOM 0 HA PHE A 2 6.708 -37.543 4.308 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.033 -36.749 4.289 1.00 0.00 H new ATOM 0 HB3 PHE A 2 8.836 -37.759 2.870 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.948 -36.466 0.696 1.00 0.00 H new ATOM 0 HD2 PHE A 2 9.936 -34.601 4.014 1.00 0.00 H new ATOM 0 HE1 PHE A 2 8.570 -34.553 -0.753 1.00 0.00 H new ATOM 0 HE2 PHE A 2 10.557 -32.686 2.565 1.00 0.00 H new ATOM 0 HZ PHE A 2 9.873 -32.662 0.182 1.00 0.00 H new ATOM 40 N ALA A 3 6.699 -35.138 5.262 1.00 0.00 N ATOM 41 CA ALA A 3 6.247 -33.812 5.770 1.00 0.00 C ATOM 42 C ALA A 3 4.780 -33.578 5.399 1.00 0.00 C ATOM 43 O ALA A 3 3.965 -34.478 5.458 1.00 0.00 O ATOM 44 CB ALA A 3 7.147 -32.793 5.072 1.00 0.00 C ATOM 0 H ALA A 3 7.135 -35.744 5.957 1.00 0.00 H new ATOM 0 HA ALA A 3 6.316 -33.739 6.855 1.00 0.00 H new ATOM 0 HB1 ALA A 3 6.876 -31.788 5.394 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.188 -32.989 5.331 1.00 0.00 H new ATOM 0 HB3 ALA A 3 7.020 -32.875 3.993 1.00 0.00 H new ATOM 50 N ALA A 4 4.434 -32.378 5.018 1.00 0.00 N ATOM 51 CA ALA A 4 3.018 -32.091 4.647 1.00 0.00 C ATOM 52 C ALA A 4 2.116 -32.184 5.881 1.00 0.00 C ATOM 53 O ALA A 4 2.416 -32.881 6.830 1.00 0.00 O ATOM 54 CB ALA A 4 2.646 -33.169 3.626 1.00 0.00 C ATOM 0 H ALA A 4 5.070 -31.584 4.948 1.00 0.00 H new ATOM 0 HA ALA A 4 2.895 -31.087 4.241 1.00 0.00 H new ATOM 0 HB1 ALA A 4 1.615 -33.025 3.304 1.00 0.00 H new ATOM 0 HB2 ALA A 4 3.309 -33.098 2.764 1.00 0.00 H new ATOM 0 HB3 ALA A 4 2.749 -34.153 4.082 1.00 0.00 H new ATOM 60 N ASP A 5 1.014 -31.485 5.874 1.00 0.00 N ATOM 61 CA ASP A 5 0.089 -31.528 7.045 1.00 0.00 C ATOM 62 C ASP A 5 -1.176 -30.720 6.738 1.00 0.00 C ATOM 63 O ASP A 5 -1.135 -29.513 6.609 1.00 0.00 O ATOM 64 CB ASP A 5 0.871 -30.889 8.193 1.00 0.00 C ATOM 65 CG ASP A 5 1.317 -31.972 9.179 1.00 0.00 C ATOM 66 OD1 ASP A 5 0.919 -33.111 9.000 1.00 0.00 O ATOM 67 OD2 ASP A 5 2.050 -31.643 10.098 1.00 0.00 O ATOM 0 H ASP A 5 0.713 -30.884 5.107 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.229 -32.542 7.288 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.740 -30.358 7.803 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.250 -30.152 8.703 1.00 0.00 H new ATOM 72 N CYS A 6 -2.295 -31.378 6.613 1.00 0.00 N ATOM 73 CA CYS A 6 -3.559 -30.646 6.305 1.00 0.00 C ATOM 74 C CYS A 6 -4.290 -30.268 7.597 1.00 0.00 C ATOM 75 O CYS A 6 -4.435 -31.070 8.498 1.00 0.00 O ATOM 76 CB CYS A 6 -4.393 -31.627 5.487 1.00 0.00 C ATOM 77 SG CYS A 6 -3.398 -32.271 4.120 1.00 0.00 S ATOM 0 H CYS A 6 -2.391 -32.389 6.710 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.373 -29.717 5.767 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.735 -32.446 6.120 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.283 -31.130 5.101 1.00 0.00 H new ATOM 82 N CYS A 7 -4.756 -29.052 7.690 1.00 0.00 N ATOM 83 CA CYS A 7 -5.484 -28.620 8.917 1.00 0.00 C ATOM 84 C CYS A 7 -6.994 -28.771 8.722 1.00 0.00 C ATOM 85 O CYS A 7 -7.494 -28.730 7.615 1.00 0.00 O ATOM 86 CB CYS A 7 -5.113 -27.148 9.107 1.00 0.00 C ATOM 87 SG CYS A 7 -4.295 -26.934 10.707 1.00 0.00 S ATOM 0 H CYS A 7 -4.664 -28.338 6.968 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.215 -29.222 9.785 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.454 -26.821 8.303 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.008 -26.527 9.058 1.00 0.00 H new ATOM 92 N THR A 8 -7.725 -28.939 9.789 1.00 0.00 N ATOM 93 CA THR A 8 -9.203 -29.086 9.665 1.00 0.00 C ATOM 94 C THR A 8 -9.888 -27.757 9.996 1.00 0.00 C ATOM 95 O THR A 8 -11.038 -27.540 9.672 1.00 0.00 O ATOM 96 CB THR A 8 -9.583 -30.158 10.687 1.00 0.00 C ATOM 97 OG1 THR A 8 -9.395 -29.648 11.999 1.00 0.00 O ATOM 98 CG2 THR A 8 -8.703 -31.391 10.484 1.00 0.00 C ATOM 0 H THR A 8 -7.363 -28.981 10.742 1.00 0.00 H new ATOM 0 HA THR A 8 -9.511 -29.363 8.657 1.00 0.00 H new ATOM 0 HB THR A 8 -10.629 -30.435 10.553 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.640 -30.334 12.655 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.974 -32.155 11.213 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.850 -31.781 9.477 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.656 -31.117 10.618 1.00 0.00 H new ATOM 106 N SER A 9 -9.183 -26.866 10.637 1.00 0.00 N ATOM 107 CA SER A 9 -9.781 -25.546 10.990 1.00 0.00 C ATOM 108 C SER A 9 -8.714 -24.453 10.883 1.00 0.00 C ATOM 109 O SER A 9 -7.592 -24.626 11.317 1.00 0.00 O ATOM 110 CB SER A 9 -10.256 -25.698 12.436 1.00 0.00 C ATOM 111 OG SER A 9 -11.510 -26.362 12.453 1.00 0.00 O ATOM 0 H SER A 9 -8.215 -26.995 10.933 1.00 0.00 H new ATOM 0 HA SER A 9 -10.599 -25.265 10.326 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.525 -26.264 13.013 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.344 -24.719 12.906 1.00 0.00 H new ATOM 0 HG SER A 9 -11.687 -26.749 11.570 1.00 0.00 H new ATOM 117 N TYR A 10 -9.046 -23.333 10.301 1.00 0.00 N ATOM 118 CA TYR A 10 -8.038 -22.244 10.162 1.00 0.00 C ATOM 119 C TYR A 10 -8.082 -21.304 11.370 1.00 0.00 C ATOM 120 O TYR A 10 -8.789 -21.538 12.330 1.00 0.00 O ATOM 121 CB TYR A 10 -8.428 -21.502 8.883 1.00 0.00 C ATOM 122 CG TYR A 10 -8.390 -22.462 7.718 1.00 0.00 C ATOM 123 CD1 TYR A 10 -7.397 -23.448 7.656 1.00 0.00 C ATOM 124 CD2 TYR A 10 -9.348 -22.369 6.702 1.00 0.00 C ATOM 125 CE1 TYR A 10 -7.364 -24.341 6.579 1.00 0.00 C ATOM 126 CE2 TYR A 10 -9.316 -23.263 5.624 1.00 0.00 C ATOM 127 CZ TYR A 10 -8.323 -24.248 5.562 1.00 0.00 C ATOM 128 OH TYR A 10 -8.291 -25.128 4.500 1.00 0.00 O ATOM 0 H TYR A 10 -9.968 -23.125 9.917 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.021 -22.634 10.114 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.426 -21.076 8.986 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.744 -20.672 8.707 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.657 -23.519 8.439 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.112 -21.608 6.749 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.599 -25.102 6.532 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -10.057 -23.192 4.841 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.827 -25.948 4.769 1.00 0.00 H new ATOM 138 N ILE A 11 -7.321 -20.244 11.328 1.00 0.00 N ATOM 139 CA ILE A 11 -7.302 -19.283 12.470 1.00 0.00 C ATOM 140 C ILE A 11 -8.654 -18.563 12.586 1.00 0.00 C ATOM 141 O ILE A 11 -9.528 -18.727 11.758 1.00 0.00 O ATOM 142 CB ILE A 11 -6.173 -18.289 12.152 1.00 0.00 C ATOM 143 CG1 ILE A 11 -6.655 -17.255 11.133 1.00 0.00 C ATOM 144 CG2 ILE A 11 -4.959 -19.027 11.584 1.00 0.00 C ATOM 145 CD1 ILE A 11 -6.897 -17.926 9.781 1.00 0.00 C ATOM 0 H ILE A 11 -6.709 -20.001 10.549 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.133 -19.784 13.423 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.888 -17.785 13.076 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.574 -16.786 11.485 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.913 -16.463 11.028 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.168 -18.310 11.364 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.599 -19.752 12.314 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.244 -19.546 10.669 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.240 -17.182 9.062 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.969 -18.373 9.426 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -7.655 -18.702 9.890 1.00 0.00 H new ATOM 157 N SER A 12 -8.837 -17.779 13.616 1.00 0.00 N ATOM 158 CA SER A 12 -10.135 -17.066 13.797 1.00 0.00 C ATOM 159 C SER A 12 -10.078 -15.649 13.215 1.00 0.00 C ATOM 160 O SER A 12 -11.080 -14.969 13.119 1.00 0.00 O ATOM 161 CB SER A 12 -10.335 -17.024 15.312 1.00 0.00 C ATOM 162 OG SER A 12 -10.399 -15.674 15.752 1.00 0.00 O ATOM 0 H SER A 12 -8.142 -17.602 14.341 1.00 0.00 H new ATOM 0 HA SER A 12 -10.954 -17.566 13.280 1.00 0.00 H new ATOM 0 HB2 SER A 12 -11.252 -17.548 15.582 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.515 -17.540 15.811 1.00 0.00 H new ATOM 0 HG SER A 12 -10.529 -15.652 16.723 1.00 0.00 H new ATOM 168 N GLN A 13 -8.921 -15.198 12.830 1.00 0.00 N ATOM 169 CA GLN A 13 -8.809 -13.822 12.257 1.00 0.00 C ATOM 170 C GLN A 13 -7.715 -13.783 11.188 1.00 0.00 C ATOM 171 O GLN A 13 -7.034 -14.755 10.955 1.00 0.00 O ATOM 172 CB GLN A 13 -8.435 -12.927 13.438 1.00 0.00 C ATOM 173 CG GLN A 13 -7.138 -13.434 14.072 1.00 0.00 C ATOM 174 CD GLN A 13 -6.615 -12.397 15.067 1.00 0.00 C ATOM 175 OE1 GLN A 13 -5.970 -11.440 14.685 1.00 0.00 O ATOM 176 NE2 GLN A 13 -6.867 -12.546 16.339 1.00 0.00 N ATOM 0 H GLN A 13 -8.045 -15.718 12.885 1.00 0.00 H new ATOM 0 HA GLN A 13 -9.734 -13.499 11.779 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -8.310 -11.897 13.102 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -9.237 -12.927 14.176 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -7.316 -14.382 14.579 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -6.392 -13.620 13.299 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -7.408 -13.348 16.661 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -6.523 -11.860 17.011 1.00 0.00 H new ATOM 185 N SER A 14 -7.538 -12.668 10.536 1.00 0.00 N ATOM 186 CA SER A 14 -6.479 -12.583 9.487 1.00 0.00 C ATOM 187 C SER A 14 -5.196 -13.264 9.978 1.00 0.00 C ATOM 188 O SER A 14 -4.895 -13.260 11.155 1.00 0.00 O ATOM 189 CB SER A 14 -6.249 -11.085 9.282 1.00 0.00 C ATOM 190 OG SER A 14 -6.563 -10.390 10.479 1.00 0.00 O ATOM 0 H SER A 14 -8.077 -11.814 10.682 1.00 0.00 H new ATOM 0 HA SER A 14 -6.768 -13.081 8.562 1.00 0.00 H new ATOM 0 HB2 SER A 14 -5.212 -10.900 9.003 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.869 -10.720 8.463 1.00 0.00 H new ATOM 0 HG SER A 14 -6.414 -9.430 10.349 1.00 0.00 H new ATOM 196 N ILE A 15 -4.442 -13.853 9.089 1.00 0.00 N ATOM 197 CA ILE A 15 -3.184 -14.535 9.513 1.00 0.00 C ATOM 198 C ILE A 15 -2.129 -13.497 9.909 1.00 0.00 C ATOM 199 O ILE A 15 -1.979 -12.483 9.258 1.00 0.00 O ATOM 200 CB ILE A 15 -2.722 -15.322 8.284 1.00 0.00 C ATOM 201 CG1 ILE A 15 -3.614 -16.550 8.104 1.00 0.00 C ATOM 202 CG2 ILE A 15 -1.270 -15.775 8.475 1.00 0.00 C ATOM 203 CD1 ILE A 15 -3.413 -17.499 9.287 1.00 0.00 C ATOM 0 H ILE A 15 -4.642 -13.892 8.089 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.338 -15.182 10.377 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.789 -14.685 7.402 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.659 -16.248 8.039 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.370 -17.057 7.171 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.945 -16.335 7.598 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.631 -14.902 8.606 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.200 -16.411 9.358 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.048 -18.376 9.162 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.369 -17.810 9.331 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.679 -16.988 10.213 1.00 0.00 H new ATOM 215 N PRO A 16 -1.431 -13.796 10.968 1.00 0.00 N ATOM 216 CA PRO A 16 -0.372 -12.889 11.464 1.00 0.00 C ATOM 217 C PRO A 16 0.891 -13.022 10.612 1.00 0.00 C ATOM 218 O PRO A 16 1.782 -13.784 10.926 1.00 0.00 O ATOM 219 CB PRO A 16 -0.109 -13.388 12.879 1.00 0.00 C ATOM 220 CG PRO A 16 -0.515 -14.830 12.867 1.00 0.00 C ATOM 221 CD PRO A 16 -1.566 -14.997 11.799 1.00 0.00 C ATOM 0 HA PRO A 16 -0.661 -11.839 11.427 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.942 -13.277 13.147 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.686 -12.822 13.610 1.00 0.00 H new ATOM 0 HG2 PRO A 16 0.344 -15.468 12.662 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -0.907 -15.126 13.840 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.402 -15.904 11.217 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.564 -15.072 12.231 1.00 0.00 H new ATOM 229 N CYS A 17 0.982 -12.282 9.542 1.00 0.00 N ATOM 230 CA CYS A 17 2.202 -12.365 8.689 1.00 0.00 C ATOM 231 C CYS A 17 3.424 -11.958 9.518 1.00 0.00 C ATOM 232 O CYS A 17 4.525 -12.438 9.314 1.00 0.00 O ATOM 233 CB CYS A 17 1.982 -11.354 7.559 1.00 0.00 C ATOM 234 SG CYS A 17 0.351 -11.591 6.807 1.00 0.00 S ATOM 0 H CYS A 17 0.269 -11.627 9.222 1.00 0.00 H new ATOM 0 HA CYS A 17 2.370 -13.371 8.304 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.066 -10.340 7.949 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.758 -11.470 6.803 1.00 0.00 H new ATOM 239 N SER A 18 3.228 -11.072 10.462 1.00 0.00 N ATOM 240 CA SER A 18 4.362 -10.609 11.321 1.00 0.00 C ATOM 241 C SER A 18 4.829 -11.711 12.281 1.00 0.00 C ATOM 242 O SER A 18 5.657 -11.483 13.139 1.00 0.00 O ATOM 243 CB SER A 18 3.796 -9.427 12.109 1.00 0.00 C ATOM 244 OG SER A 18 4.863 -8.606 12.563 1.00 0.00 O ATOM 0 H SER A 18 2.326 -10.647 10.676 1.00 0.00 H new ATOM 0 HA SER A 18 5.232 -10.340 10.722 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.119 -8.848 11.481 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.214 -9.787 12.957 1.00 0.00 H new ATOM 0 HG SER A 18 5.571 -9.169 12.941 1.00 0.00 H new ATOM 250 N LEU A 19 4.313 -12.901 12.145 1.00 0.00 N ATOM 251 CA LEU A 19 4.737 -14.001 13.050 1.00 0.00 C ATOM 252 C LEU A 19 4.952 -15.282 12.239 1.00 0.00 C ATOM 253 O LEU A 19 4.795 -16.378 12.739 1.00 0.00 O ATOM 254 CB LEU A 19 3.578 -14.174 14.033 1.00 0.00 C ATOM 255 CG LEU A 19 3.929 -13.499 15.361 1.00 0.00 C ATOM 256 CD1 LEU A 19 2.658 -12.927 15.994 1.00 0.00 C ATOM 257 CD2 LEU A 19 4.551 -14.529 16.309 1.00 0.00 C ATOM 0 H LEU A 19 3.616 -13.157 11.446 1.00 0.00 H new ATOM 0 HA LEU A 19 5.673 -13.784 13.564 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.669 -13.737 13.620 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.378 -15.234 14.193 1.00 0.00 H new ATOM 0 HG LEU A 19 4.641 -12.693 15.182 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.907 -12.446 16.940 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.214 -12.194 15.320 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.946 -13.733 16.173 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.801 -14.049 17.255 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.839 -15.335 16.488 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.456 -14.938 15.859 1.00 0.00 H new ATOM 269 N MET A 20 5.316 -15.153 10.989 1.00 0.00 N ATOM 270 CA MET A 20 5.543 -16.370 10.156 1.00 0.00 C ATOM 271 C MET A 20 6.774 -16.183 9.268 1.00 0.00 C ATOM 272 O MET A 20 6.961 -15.153 8.653 1.00 0.00 O ATOM 273 CB MET A 20 4.294 -16.520 9.283 1.00 0.00 C ATOM 274 CG MET A 20 3.028 -16.228 10.096 1.00 0.00 C ATOM 275 SD MET A 20 2.654 -17.637 11.167 1.00 0.00 S ATOM 276 CE MET A 20 0.849 -17.519 11.067 1.00 0.00 C ATOM 0 H MET A 20 5.465 -14.264 10.512 1.00 0.00 H new ATOM 0 HA MET A 20 5.714 -17.250 10.777 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.353 -15.838 8.435 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.247 -17.531 8.877 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.169 -15.329 10.697 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.190 -16.035 9.426 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.416 -17.719 12.047 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.567 -16.517 10.744 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.476 -18.250 10.350 1.00 0.00 H new ATOM 286 N LYS A 21 7.610 -17.181 9.194 1.00 0.00 N ATOM 287 CA LYS A 21 8.830 -17.077 8.345 1.00 0.00 C ATOM 288 C LYS A 21 8.546 -17.642 6.949 1.00 0.00 C ATOM 289 O LYS A 21 9.060 -17.160 5.959 1.00 0.00 O ATOM 290 CB LYS A 21 9.883 -17.919 9.069 1.00 0.00 C ATOM 291 CG LYS A 21 11.015 -18.275 8.103 1.00 0.00 C ATOM 292 CD LYS A 21 12.051 -19.137 8.828 1.00 0.00 C ATOM 293 CE LYS A 21 13.456 -18.721 8.392 1.00 0.00 C ATOM 294 NZ LYS A 21 13.901 -17.740 9.421 1.00 0.00 N ATOM 0 H LYS A 21 7.500 -18.067 9.687 1.00 0.00 H new ATOM 0 HA LYS A 21 9.159 -16.047 8.207 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.280 -17.368 9.921 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.428 -18.828 9.462 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.617 -18.812 7.242 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.483 -17.367 7.724 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.945 -19.022 9.907 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.886 -20.190 8.602 1.00 0.00 H new ATOM 0 HE2 LYS A 21 14.127 -19.579 8.348 1.00 0.00 H new ATOM 0 HE3 LYS A 21 13.445 -18.274 7.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 14.859 -17.407 9.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 13.247 -16.931 9.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 13.908 -18.196 10.356 1.00 0.00 H new ATOM 308 N SER A 22 7.731 -18.659 6.860 1.00 0.00 N ATOM 309 CA SER A 22 7.419 -19.249 5.528 1.00 0.00 C ATOM 310 C SER A 22 5.990 -19.793 5.517 1.00 0.00 C ATOM 311 O SER A 22 5.290 -19.735 6.504 1.00 0.00 O ATOM 312 CB SER A 22 8.425 -20.386 5.351 1.00 0.00 C ATOM 313 OG SER A 22 9.066 -20.257 4.090 1.00 0.00 O ATOM 0 H SER A 22 7.269 -19.106 7.652 1.00 0.00 H new ATOM 0 HA SER A 22 7.489 -18.516 4.725 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.164 -20.360 6.151 1.00 0.00 H new ATOM 0 HB3 SER A 22 7.918 -21.349 5.417 1.00 0.00 H new ATOM 0 HG SER A 22 9.713 -20.984 3.976 1.00 0.00 H new ATOM 319 N TYR A 23 5.550 -20.313 4.406 1.00 0.00 N ATOM 320 CA TYR A 23 4.165 -20.863 4.334 1.00 0.00 C ATOM 321 C TYR A 23 4.113 -22.009 3.316 1.00 0.00 C ATOM 322 O TYR A 23 4.919 -22.073 2.409 1.00 0.00 O ATOM 323 CB TYR A 23 3.306 -19.684 3.882 1.00 0.00 C ATOM 324 CG TYR A 23 3.693 -19.293 2.476 1.00 0.00 C ATOM 325 CD1 TYR A 23 3.293 -20.085 1.392 1.00 0.00 C ATOM 326 CD2 TYR A 23 4.447 -18.134 2.255 1.00 0.00 C ATOM 327 CE1 TYR A 23 3.646 -19.717 0.089 1.00 0.00 C ATOM 328 CE2 TYR A 23 4.802 -17.767 0.952 1.00 0.00 C ATOM 329 CZ TYR A 23 4.401 -18.558 -0.132 1.00 0.00 C ATOM 330 OH TYR A 23 4.750 -18.196 -1.417 1.00 0.00 O ATOM 0 H TYR A 23 6.089 -20.382 3.543 1.00 0.00 H new ATOM 0 HA TYR A 23 3.819 -21.273 5.283 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.250 -19.953 3.919 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.443 -18.839 4.557 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.712 -20.980 1.562 1.00 0.00 H new ATOM 0 HD2 TYR A 23 4.755 -17.523 3.091 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.336 -20.327 -0.747 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.385 -16.874 0.782 1.00 0.00 H new ATOM 0 HH TYR A 23 5.272 -17.367 -1.393 1.00 0.00 H new ATOM 340 N PHE A 24 3.176 -22.914 3.445 1.00 0.00 N ATOM 341 CA PHE A 24 3.107 -24.034 2.461 1.00 0.00 C ATOM 342 C PHE A 24 1.662 -24.505 2.273 1.00 0.00 C ATOM 343 O PHE A 24 0.898 -24.592 3.214 1.00 0.00 O ATOM 344 CB PHE A 24 3.987 -25.148 3.051 1.00 0.00 C ATOM 345 CG PHE A 24 3.193 -26.015 4.008 1.00 0.00 C ATOM 346 CD1 PHE A 24 2.260 -26.940 3.515 1.00 0.00 C ATOM 347 CD2 PHE A 24 3.399 -25.899 5.389 1.00 0.00 C ATOM 348 CE1 PHE A 24 1.535 -27.744 4.404 1.00 0.00 C ATOM 349 CE2 PHE A 24 2.673 -26.704 6.275 1.00 0.00 C ATOM 350 CZ PHE A 24 1.742 -27.626 5.783 1.00 0.00 C ATOM 0 H PHE A 24 2.466 -22.926 4.178 1.00 0.00 H new ATOM 0 HA PHE A 24 3.456 -23.732 1.473 1.00 0.00 H new ATOM 0 HB2 PHE A 24 4.390 -25.763 2.246 1.00 0.00 H new ATOM 0 HB3 PHE A 24 4.837 -24.708 3.573 1.00 0.00 H new ATOM 0 HD1 PHE A 24 2.101 -27.032 2.451 1.00 0.00 H new ATOM 0 HD2 PHE A 24 4.118 -25.189 5.770 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.816 -28.455 4.025 1.00 0.00 H new ATOM 0 HE2 PHE A 24 2.832 -26.613 7.339 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.183 -28.247 6.468 1.00 0.00 H new ATOM 360 N GLU A 25 1.290 -24.819 1.063 1.00 0.00 N ATOM 361 CA GLU A 25 -0.096 -25.300 0.810 1.00 0.00 C ATOM 362 C GLU A 25 -0.128 -26.826 0.903 1.00 0.00 C ATOM 363 O GLU A 25 0.831 -27.494 0.575 1.00 0.00 O ATOM 364 CB GLU A 25 -0.424 -24.841 -0.611 1.00 0.00 C ATOM 365 CG GLU A 25 0.510 -25.543 -1.599 1.00 0.00 C ATOM 366 CD GLU A 25 0.941 -24.555 -2.684 1.00 0.00 C ATOM 367 OE1 GLU A 25 1.660 -23.625 -2.360 1.00 0.00 O ATOM 368 OE2 GLU A 25 0.545 -24.747 -3.822 1.00 0.00 O ATOM 0 H GLU A 25 1.887 -24.763 0.238 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.815 -24.913 1.532 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.463 -25.071 -0.849 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.310 -23.760 -0.691 1.00 0.00 H new ATOM 0 HG2 GLU A 25 1.385 -25.930 -1.077 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.004 -26.397 -2.050 1.00 0.00 H new ATOM 375 N THR A 26 -1.215 -27.385 1.351 1.00 0.00 N ATOM 376 CA THR A 26 -1.285 -28.870 1.465 1.00 0.00 C ATOM 377 C THR A 26 -1.415 -29.499 0.073 1.00 0.00 C ATOM 378 O THR A 26 -1.435 -28.810 -0.928 1.00 0.00 O ATOM 379 CB THR A 26 -2.533 -29.150 2.308 1.00 0.00 C ATOM 380 OG1 THR A 26 -3.695 -28.719 1.608 1.00 0.00 O ATOM 381 CG2 THR A 26 -2.430 -28.399 3.635 1.00 0.00 C ATOM 0 H THR A 26 -2.054 -26.884 1.642 1.00 0.00 H new ATOM 0 HA THR A 26 -0.390 -29.293 1.921 1.00 0.00 H new ATOM 0 HB THR A 26 -2.605 -30.221 2.498 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.944 -29.392 0.941 1.00 0.00 H new ATOM 0 HG21 THR A 26 -3.318 -28.598 4.235 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.544 -28.734 4.175 1.00 0.00 H new ATOM 0 HG23 THR A 26 -2.354 -27.329 3.442 1.00 0.00 H new ATOM 389 N SER A 27 -1.502 -30.800 0.001 1.00 0.00 N ATOM 390 CA SER A 27 -1.628 -31.466 -1.328 1.00 0.00 C ATOM 391 C SER A 27 -3.102 -31.682 -1.682 1.00 0.00 C ATOM 392 O SER A 27 -3.946 -31.809 -0.818 1.00 0.00 O ATOM 393 CB SER A 27 -0.914 -32.810 -1.169 1.00 0.00 C ATOM 394 OG SER A 27 0.409 -32.592 -0.704 1.00 0.00 O ATOM 0 H SER A 27 -1.491 -31.430 0.803 1.00 0.00 H new ATOM 0 HA SER A 27 -1.196 -30.865 -2.129 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.458 -33.442 -0.467 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.893 -33.338 -2.123 1.00 0.00 H new ATOM 0 HG SER A 27 0.865 -33.453 -0.601 1.00 0.00 H new ATOM 400 N SER A 28 -3.416 -31.726 -2.948 1.00 0.00 N ATOM 401 CA SER A 28 -4.835 -31.936 -3.357 1.00 0.00 C ATOM 402 C SER A 28 -5.290 -33.345 -2.979 1.00 0.00 C ATOM 403 O SER A 28 -6.454 -33.682 -3.072 1.00 0.00 O ATOM 404 CB SER A 28 -4.840 -31.758 -4.876 1.00 0.00 C ATOM 405 OG SER A 28 -6.146 -31.403 -5.306 1.00 0.00 O ATOM 0 H SER A 28 -2.753 -31.626 -3.716 1.00 0.00 H new ATOM 0 HA SER A 28 -5.515 -31.241 -2.864 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.128 -30.985 -5.165 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.524 -32.681 -5.362 1.00 0.00 H new ATOM 0 HG SER A 28 -6.150 -31.287 -6.279 1.00 0.00 H new ATOM 411 N GLU A 29 -4.378 -34.170 -2.553 1.00 0.00 N ATOM 412 CA GLU A 29 -4.745 -35.561 -2.164 1.00 0.00 C ATOM 413 C GLU A 29 -5.459 -35.565 -0.809 1.00 0.00 C ATOM 414 O GLU A 29 -6.148 -36.504 -0.461 1.00 0.00 O ATOM 415 CB GLU A 29 -3.413 -36.307 -2.071 1.00 0.00 C ATOM 416 CG GLU A 29 -3.674 -37.782 -1.764 1.00 0.00 C ATOM 417 CD GLU A 29 -2.924 -38.652 -2.776 1.00 0.00 C ATOM 418 OE1 GLU A 29 -3.418 -38.798 -3.882 1.00 0.00 O ATOM 419 OE2 GLU A 29 -1.869 -39.156 -2.427 1.00 0.00 O ATOM 0 H GLU A 29 -3.389 -33.941 -2.456 1.00 0.00 H new ATOM 0 HA GLU A 29 -5.425 -36.024 -2.879 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.864 -36.211 -3.008 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -2.791 -35.867 -1.291 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.346 -38.018 -0.752 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -4.743 -37.991 -1.810 1.00 0.00 H new ATOM 426 N CYS A 30 -5.296 -34.524 -0.037 1.00 0.00 N ATOM 427 CA CYS A 30 -5.959 -34.473 1.297 1.00 0.00 C ATOM 428 C CYS A 30 -7.468 -34.250 1.139 1.00 0.00 C ATOM 429 O CYS A 30 -7.918 -33.613 0.209 1.00 0.00 O ATOM 430 CB CYS A 30 -5.313 -33.289 2.014 1.00 0.00 C ATOM 431 SG CYS A 30 -4.426 -33.884 3.476 1.00 0.00 S ATOM 0 H CYS A 30 -4.732 -33.707 -0.273 1.00 0.00 H new ATOM 0 HA CYS A 30 -5.837 -35.403 1.852 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -4.626 -32.774 1.343 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -6.075 -32.567 2.306 1.00 0.00 H new ATOM 436 N SER A 31 -8.251 -34.772 2.045 1.00 0.00 N ATOM 437 CA SER A 31 -9.729 -34.591 1.950 1.00 0.00 C ATOM 438 C SER A 31 -10.088 -33.109 2.033 1.00 0.00 C ATOM 439 O SER A 31 -11.193 -32.706 1.729 1.00 0.00 O ATOM 440 CB SER A 31 -10.302 -35.350 3.148 1.00 0.00 C ATOM 441 OG SER A 31 -10.286 -36.743 2.878 1.00 0.00 O ATOM 0 H SER A 31 -7.931 -35.316 2.847 1.00 0.00 H new ATOM 0 HA SER A 31 -10.128 -34.961 1.006 1.00 0.00 H new ATOM 0 HB2 SER A 31 -9.716 -35.135 4.042 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.321 -35.019 3.348 1.00 0.00 H new ATOM 0 HG SER A 31 -10.652 -37.229 3.646 1.00 0.00 H new ATOM 447 N LYS A 32 -9.159 -32.298 2.443 1.00 0.00 N ATOM 448 CA LYS A 32 -9.434 -30.836 2.550 1.00 0.00 C ATOM 449 C LYS A 32 -8.135 -30.044 2.376 1.00 0.00 C ATOM 450 O LYS A 32 -7.147 -30.325 3.027 1.00 0.00 O ATOM 451 CB LYS A 32 -9.998 -30.635 3.956 1.00 0.00 C ATOM 452 CG LYS A 32 -10.951 -29.437 3.955 1.00 0.00 C ATOM 453 CD LYS A 32 -11.152 -28.937 5.389 1.00 0.00 C ATOM 454 CE LYS A 32 -12.249 -27.871 5.405 1.00 0.00 C ATOM 455 NZ LYS A 32 -13.484 -28.589 4.982 1.00 0.00 N ATOM 0 H LYS A 32 -8.217 -32.582 2.710 1.00 0.00 H new ATOM 0 HA LYS A 32 -10.127 -30.490 1.783 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -10.525 -31.533 4.280 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.187 -30.468 4.665 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.546 -28.638 3.334 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -11.909 -29.723 3.521 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -11.426 -29.767 6.040 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.221 -28.523 5.775 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -12.364 -27.437 6.398 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -12.015 -27.052 4.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -14.308 -28.176 5.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -13.603 -28.498 3.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -13.404 -29.595 5.233 1.00 0.00 H new ATOM 469 N PRO A 33 -8.180 -29.076 1.503 1.00 0.00 N ATOM 470 CA PRO A 33 -6.989 -28.233 1.242 1.00 0.00 C ATOM 471 C PRO A 33 -6.729 -27.293 2.420 1.00 0.00 C ATOM 472 O PRO A 33 -7.385 -27.360 3.441 1.00 0.00 O ATOM 473 CB PRO A 33 -7.372 -27.447 -0.009 1.00 0.00 C ATOM 474 CG PRO A 33 -8.868 -27.419 -0.005 1.00 0.00 C ATOM 475 CD PRO A 33 -9.332 -28.677 0.684 1.00 0.00 C ATOM 0 HA PRO A 33 -6.075 -28.813 1.111 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -6.958 -26.439 0.016 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -6.988 -27.927 -0.910 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -9.235 -26.536 0.517 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -9.255 -27.372 -1.023 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -10.214 -28.494 1.297 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -9.598 -29.452 -0.035 1.00 0.00 H new ATOM 483 N GLY A 34 -5.772 -26.416 2.286 1.00 0.00 N ATOM 484 CA GLY A 34 -5.465 -25.470 3.395 1.00 0.00 C ATOM 485 C GLY A 34 -3.970 -25.143 3.383 1.00 0.00 C ATOM 486 O GLY A 34 -3.142 -25.992 3.126 1.00 0.00 O ATOM 0 H GLY A 34 -5.189 -26.314 1.455 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -6.049 -24.557 3.281 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -5.745 -25.911 4.352 1.00 0.00 H new ATOM 490 N VAL A 35 -3.617 -23.921 3.668 1.00 0.00 N ATOM 491 CA VAL A 35 -2.169 -23.546 3.679 1.00 0.00 C ATOM 492 C VAL A 35 -1.708 -23.309 5.119 1.00 0.00 C ATOM 493 O VAL A 35 -2.268 -22.504 5.833 1.00 0.00 O ATOM 494 CB VAL A 35 -2.062 -22.258 2.843 1.00 0.00 C ATOM 495 CG1 VAL A 35 -3.279 -21.364 3.086 1.00 0.00 C ATOM 496 CG2 VAL A 35 -0.795 -21.491 3.234 1.00 0.00 C ATOM 0 H VAL A 35 -4.264 -23.165 3.894 1.00 0.00 H new ATOM 0 HA VAL A 35 -1.536 -24.331 3.265 1.00 0.00 H new ATOM 0 HB VAL A 35 -2.020 -22.532 1.789 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -3.189 -20.457 2.488 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -4.185 -21.898 2.801 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -3.331 -21.099 4.142 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -0.723 -20.580 2.640 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -0.838 -21.232 4.292 1.00 0.00 H new ATOM 0 HG23 VAL A 35 0.080 -22.115 3.049 1.00 0.00 H new ATOM 506 N ILE A 36 -0.693 -24.001 5.555 1.00 0.00 N ATOM 507 CA ILE A 36 -0.213 -23.808 6.951 1.00 0.00 C ATOM 508 C ILE A 36 1.027 -22.912 6.959 1.00 0.00 C ATOM 509 O ILE A 36 1.942 -23.097 6.181 1.00 0.00 O ATOM 510 CB ILE A 36 0.123 -25.216 7.454 1.00 0.00 C ATOM 511 CG1 ILE A 36 -1.157 -25.905 7.930 1.00 0.00 C ATOM 512 CG2 ILE A 36 1.117 -25.134 8.617 1.00 0.00 C ATOM 513 CD1 ILE A 36 -0.797 -27.211 8.643 1.00 0.00 C ATOM 0 H ILE A 36 -0.177 -24.689 5.007 1.00 0.00 H new ATOM 0 HA ILE A 36 -0.955 -23.323 7.585 1.00 0.00 H new ATOM 0 HB ILE A 36 0.569 -25.788 6.641 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.707 -25.249 8.605 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -1.810 -26.109 7.082 1.00 0.00 H new ATOM 0 HG21 ILE A 36 1.350 -26.139 8.968 1.00 0.00 H new ATOM 0 HG22 ILE A 36 2.032 -24.646 8.280 1.00 0.00 H new ATOM 0 HG23 ILE A 36 0.677 -24.558 9.431 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.708 -27.703 8.983 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -0.266 -27.867 7.954 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.160 -26.994 9.501 1.00 0.00 H new ATOM 525 N PHE A 37 1.068 -21.950 7.834 1.00 0.00 N ATOM 526 CA PHE A 37 2.255 -21.052 7.891 1.00 0.00 C ATOM 527 C PHE A 37 3.249 -21.561 8.942 1.00 0.00 C ATOM 528 O PHE A 37 2.873 -21.936 10.033 1.00 0.00 O ATOM 529 CB PHE A 37 1.708 -19.682 8.304 1.00 0.00 C ATOM 530 CG PHE A 37 0.915 -19.065 7.172 1.00 0.00 C ATOM 531 CD1 PHE A 37 -0.408 -19.466 6.942 1.00 0.00 C ATOM 532 CD2 PHE A 37 1.495 -18.079 6.363 1.00 0.00 C ATOM 533 CE1 PHE A 37 -1.147 -18.881 5.906 1.00 0.00 C ATOM 534 CE2 PHE A 37 0.755 -17.497 5.326 1.00 0.00 C ATOM 535 CZ PHE A 37 -0.566 -17.897 5.099 1.00 0.00 C ATOM 0 H PHE A 37 0.334 -21.745 8.512 1.00 0.00 H new ATOM 0 HA PHE A 37 2.781 -21.010 6.937 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.074 -19.787 9.185 1.00 0.00 H new ATOM 0 HB3 PHE A 37 2.531 -19.023 8.580 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.858 -20.226 7.564 1.00 0.00 H new ATOM 0 HD2 PHE A 37 2.514 -17.767 6.539 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.167 -19.190 5.730 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.204 -16.739 4.701 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.137 -17.446 4.301 1.00 0.00 H new ATOM 545 N LEU A 38 4.514 -21.560 8.632 1.00 0.00 N ATOM 546 CA LEU A 38 5.521 -22.023 9.623 1.00 0.00 C ATOM 547 C LEU A 38 6.125 -20.804 10.316 1.00 0.00 C ATOM 548 O LEU A 38 6.669 -19.927 9.679 1.00 0.00 O ATOM 549 CB LEU A 38 6.581 -22.761 8.806 1.00 0.00 C ATOM 550 CG LEU A 38 6.492 -24.261 9.095 1.00 0.00 C ATOM 551 CD1 LEU A 38 6.748 -24.507 10.584 1.00 0.00 C ATOM 552 CD2 LEU A 38 5.098 -24.769 8.725 1.00 0.00 C ATOM 0 H LEU A 38 4.894 -21.258 7.735 1.00 0.00 H new ATOM 0 HA LEU A 38 5.097 -22.668 10.392 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.431 -22.575 7.743 1.00 0.00 H new ATOM 0 HB3 LEU A 38 7.574 -22.389 9.058 1.00 0.00 H new ATOM 0 HG LEU A 38 7.239 -24.792 8.505 1.00 0.00 H new ATOM 0 HD11 LEU A 38 6.685 -25.575 10.792 1.00 0.00 H new ATOM 0 HD12 LEU A 38 7.741 -24.144 10.847 1.00 0.00 H new ATOM 0 HD13 LEU A 38 6.000 -23.978 11.174 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.034 -25.838 8.931 1.00 0.00 H new ATOM 0 HD22 LEU A 38 4.350 -24.240 9.315 1.00 0.00 H new ATOM 0 HD23 LEU A 38 4.916 -24.592 7.665 1.00 0.00 H new ATOM 564 N THR A 39 6.011 -20.727 11.612 1.00 0.00 N ATOM 565 CA THR A 39 6.557 -19.542 12.334 1.00 0.00 C ATOM 566 C THR A 39 8.007 -19.781 12.750 1.00 0.00 C ATOM 567 O THR A 39 8.419 -20.895 13.007 1.00 0.00 O ATOM 568 CB THR A 39 5.668 -19.385 13.569 1.00 0.00 C ATOM 569 OG1 THR A 39 6.035 -20.354 14.543 1.00 0.00 O ATOM 570 CG2 THR A 39 4.202 -19.583 13.178 1.00 0.00 C ATOM 0 H THR A 39 5.565 -21.430 12.202 1.00 0.00 H new ATOM 0 HA THR A 39 6.555 -18.650 11.708 1.00 0.00 H new ATOM 0 HB THR A 39 5.798 -18.385 13.983 1.00 0.00 H new ATOM 0 HG1 THR A 39 6.321 -19.901 15.364 1.00 0.00 H new ATOM 0 HG21 THR A 39 3.572 -19.470 14.060 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.920 -18.838 12.433 1.00 0.00 H new ATOM 0 HG23 THR A 39 4.068 -20.581 12.761 1.00 0.00 H new ATOM 578 N LYS A 40 8.783 -18.735 12.821 1.00 0.00 N ATOM 579 CA LYS A 40 10.211 -18.887 13.222 1.00 0.00 C ATOM 580 C LYS A 40 10.302 -19.368 14.674 1.00 0.00 C ATOM 581 O LYS A 40 11.247 -20.025 15.062 1.00 0.00 O ATOM 582 CB LYS A 40 10.813 -17.489 13.080 1.00 0.00 C ATOM 583 CG LYS A 40 12.294 -17.529 13.466 1.00 0.00 C ATOM 584 CD LYS A 40 12.441 -17.257 14.966 1.00 0.00 C ATOM 585 CE LYS A 40 13.872 -16.809 15.269 1.00 0.00 C ATOM 586 NZ LYS A 40 13.793 -15.323 15.370 1.00 0.00 N ATOM 0 H LYS A 40 8.490 -17.779 12.618 1.00 0.00 H new ATOM 0 HA LYS A 40 10.737 -19.620 12.611 1.00 0.00 H new ATOM 0 HB2 LYS A 40 10.703 -17.137 12.054 1.00 0.00 H new ATOM 0 HB3 LYS A 40 10.279 -16.785 13.718 1.00 0.00 H new ATOM 0 HG2 LYS A 40 12.718 -18.502 13.219 1.00 0.00 H new ATOM 0 HG3 LYS A 40 12.849 -16.785 12.895 1.00 0.00 H new ATOM 0 HD2 LYS A 40 11.735 -16.487 15.277 1.00 0.00 H new ATOM 0 HD3 LYS A 40 12.203 -18.156 15.534 1.00 0.00 H new ATOM 0 HE2 LYS A 40 14.236 -17.250 16.197 1.00 0.00 H new ATOM 0 HE3 LYS A 40 14.558 -17.116 14.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 14.737 -14.938 15.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 13.449 -14.932 14.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 13.138 -15.061 16.134 1.00 0.00 H new ATOM 600 N LYS A 41 9.326 -19.044 15.479 1.00 0.00 N ATOM 601 CA LYS A 41 9.357 -19.481 16.905 1.00 0.00 C ATOM 602 C LYS A 41 9.149 -20.994 17.004 1.00 0.00 C ATOM 603 O LYS A 41 9.288 -21.583 18.057 1.00 0.00 O ATOM 604 CB LYS A 41 8.202 -18.736 17.575 1.00 0.00 C ATOM 605 CG LYS A 41 8.758 -17.727 18.581 1.00 0.00 C ATOM 606 CD LYS A 41 9.253 -18.467 19.825 1.00 0.00 C ATOM 607 CE LYS A 41 9.765 -17.453 20.851 1.00 0.00 C ATOM 608 NZ LYS A 41 10.829 -18.175 21.604 1.00 0.00 N ATOM 0 H LYS A 41 8.509 -18.496 15.211 1.00 0.00 H new ATOM 0 HA LYS A 41 10.313 -19.262 17.380 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.602 -18.223 16.823 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.544 -19.443 18.080 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.575 -17.162 18.132 1.00 0.00 H new ATOM 0 HG3 LYS A 41 7.986 -17.008 18.856 1.00 0.00 H new ATOM 0 HD2 LYS A 41 8.445 -19.059 20.255 1.00 0.00 H new ATOM 0 HD3 LYS A 41 10.049 -19.162 19.556 1.00 0.00 H new ATOM 0 HE2 LYS A 41 10.161 -16.563 20.363 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.965 -17.124 21.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 11.230 -17.545 22.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 10.421 -19.014 22.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 11.580 -18.470 20.947 1.00 0.00 H new ATOM 622 N GLY A 42 8.820 -21.624 15.914 1.00 0.00 N ATOM 623 CA GLY A 42 8.606 -23.098 15.940 1.00 0.00 C ATOM 624 C GLY A 42 7.120 -23.406 16.142 1.00 0.00 C ATOM 625 O GLY A 42 6.735 -24.038 17.105 1.00 0.00 O ATOM 0 H GLY A 42 8.689 -21.183 15.004 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.955 -23.541 15.007 1.00 0.00 H new ATOM 0 HA3 GLY A 42 9.191 -23.545 16.744 1.00 0.00 H new ATOM 629 N ARG A 43 6.283 -22.971 15.241 1.00 0.00 N ATOM 630 CA ARG A 43 4.825 -23.246 15.381 1.00 0.00 C ATOM 631 C ARG A 43 4.185 -23.359 13.996 1.00 0.00 C ATOM 632 O ARG A 43 4.843 -23.197 12.987 1.00 0.00 O ATOM 633 CB ARG A 43 4.267 -22.044 16.143 1.00 0.00 C ATOM 634 CG ARG A 43 3.506 -22.535 17.378 1.00 0.00 C ATOM 635 CD ARG A 43 2.021 -22.679 17.042 1.00 0.00 C ATOM 636 NE ARG A 43 1.313 -22.427 18.330 1.00 0.00 N ATOM 637 CZ ARG A 43 0.039 -22.688 18.437 1.00 0.00 C ATOM 638 NH1 ARG A 43 -0.837 -21.905 17.871 1.00 0.00 N ATOM 639 NH2 ARG A 43 -0.360 -23.731 19.113 1.00 0.00 N ATOM 0 H ARG A 43 6.546 -22.436 14.413 1.00 0.00 H new ATOM 0 HA ARG A 43 4.622 -24.181 15.903 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.078 -21.380 16.442 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.604 -21.467 15.499 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.909 -23.492 17.709 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.636 -21.832 18.201 1.00 0.00 H new ATOM 0 HD2 ARG A 43 1.717 -21.964 16.277 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.797 -23.673 16.656 1.00 0.00 H new ATOM 0 HE ARG A 43 1.825 -22.050 19.128 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -0.526 -21.088 17.345 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.833 -22.109 17.955 1.00 0.00 H new ATOM 0 HH21 ARG A 43 0.324 -24.343 19.558 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.356 -23.934 19.196 1.00 0.00 H new ATOM 653 N GLN A 44 2.914 -23.643 13.930 1.00 0.00 N ATOM 654 CA GLN A 44 2.255 -23.770 12.598 1.00 0.00 C ATOM 655 C GLN A 44 0.812 -23.264 12.654 1.00 0.00 C ATOM 656 O GLN A 44 0.059 -23.592 13.550 1.00 0.00 O ATOM 657 CB GLN A 44 2.284 -25.265 12.284 1.00 0.00 C ATOM 658 CG GLN A 44 1.681 -26.044 13.454 1.00 0.00 C ATOM 659 CD GLN A 44 1.508 -27.512 13.054 1.00 0.00 C ATOM 660 OE1 GLN A 44 2.316 -28.348 13.407 1.00 0.00 O ATOM 661 NE2 GLN A 44 0.482 -27.862 12.327 1.00 0.00 N ATOM 0 H GLN A 44 2.305 -23.792 14.735 1.00 0.00 H new ATOM 0 HA GLN A 44 2.762 -23.178 11.836 1.00 0.00 H new ATOM 0 HB2 GLN A 44 1.723 -25.467 11.371 1.00 0.00 H new ATOM 0 HB3 GLN A 44 3.309 -25.590 12.107 1.00 0.00 H new ATOM 0 HG2 GLN A 44 2.328 -25.968 14.328 1.00 0.00 H new ATOM 0 HG3 GLN A 44 0.718 -25.616 13.732 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -0.196 -27.160 12.031 1.00 0.00 H new ATOM 0 HE22 GLN A 44 0.358 -28.837 12.055 1.00 0.00 H new ATOM 670 N VAL A 45 0.422 -22.475 11.691 1.00 0.00 N ATOM 671 CA VAL A 45 -0.972 -21.950 11.665 1.00 0.00 C ATOM 672 C VAL A 45 -1.716 -22.544 10.469 1.00 0.00 C ATOM 673 O VAL A 45 -1.137 -23.233 9.651 1.00 0.00 O ATOM 674 CB VAL A 45 -0.828 -20.436 11.507 1.00 0.00 C ATOM 675 CG1 VAL A 45 -2.213 -19.788 11.538 1.00 0.00 C ATOM 676 CG2 VAL A 45 0.019 -19.883 12.654 1.00 0.00 C ATOM 0 H VAL A 45 1.012 -22.170 10.917 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.534 -22.208 12.563 1.00 0.00 H new ATOM 0 HB VAL A 45 -0.343 -20.213 10.557 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -2.112 -18.709 11.426 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -2.818 -20.183 10.722 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.697 -20.010 12.489 1.00 0.00 H new ATOM 0 HG21 VAL A 45 0.122 -18.804 12.542 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -0.466 -20.105 13.604 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.006 -20.346 12.634 1.00 0.00 H new ATOM 686 N CYS A 46 -2.989 -22.285 10.353 1.00 0.00 N ATOM 687 CA CYS A 46 -3.751 -22.848 9.202 1.00 0.00 C ATOM 688 C CYS A 46 -4.739 -21.814 8.665 1.00 0.00 C ATOM 689 O CYS A 46 -5.589 -21.325 9.378 1.00 0.00 O ATOM 690 CB CYS A 46 -4.491 -24.057 9.773 1.00 0.00 C ATOM 691 SG CYS A 46 -3.297 -25.186 10.534 1.00 0.00 S ATOM 0 H CYS A 46 -3.532 -21.712 11.000 1.00 0.00 H new ATOM 0 HA CYS A 46 -3.102 -23.124 8.371 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -5.224 -23.733 10.512 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.040 -24.569 8.982 1.00 0.00 H new ATOM 696 N ALA A 47 -4.628 -21.471 7.413 1.00 0.00 N ATOM 697 CA ALA A 47 -5.558 -20.462 6.829 1.00 0.00 C ATOM 698 C ALA A 47 -6.222 -21.009 5.562 1.00 0.00 C ATOM 699 O ALA A 47 -5.767 -21.971 4.976 1.00 0.00 O ATOM 700 CB ALA A 47 -4.672 -19.265 6.488 1.00 0.00 C ATOM 0 H ALA A 47 -3.933 -21.845 6.767 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.362 -20.201 7.517 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -5.282 -18.474 6.051 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.194 -18.896 7.395 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.907 -19.570 5.774 1.00 0.00 H new ATOM 706 N LYS A 48 -7.293 -20.397 5.134 1.00 0.00 N ATOM 707 CA LYS A 48 -7.986 -20.875 3.903 1.00 0.00 C ATOM 708 C LYS A 48 -7.063 -20.736 2.690 1.00 0.00 C ATOM 709 O LYS A 48 -5.945 -20.276 2.810 1.00 0.00 O ATOM 710 CB LYS A 48 -9.204 -19.960 3.756 1.00 0.00 C ATOM 711 CG LYS A 48 -10.485 -20.783 3.912 1.00 0.00 C ATOM 712 CD LYS A 48 -11.589 -20.184 3.039 1.00 0.00 C ATOM 713 CE LYS A 48 -12.856 -19.993 3.879 1.00 0.00 C ATOM 714 NZ LYS A 48 -13.496 -21.340 3.926 1.00 0.00 N ATOM 0 H LYS A 48 -7.718 -19.586 5.584 1.00 0.00 H new ATOM 0 HA LYS A 48 -8.269 -21.926 3.969 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -9.172 -19.172 4.508 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -9.190 -19.472 2.782 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -10.301 -21.818 3.624 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -10.798 -20.793 4.956 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -11.264 -19.228 2.628 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -11.796 -20.840 2.194 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -12.615 -19.635 4.880 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -13.521 -19.256 3.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -14.371 -21.289 4.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -13.720 -21.652 2.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -12.843 -22.019 4.366 1.00 0.00 H new ATOM 728 N PRO A 49 -7.568 -21.138 1.555 1.00 0.00 N ATOM 729 CA PRO A 49 -6.783 -21.056 0.299 1.00 0.00 C ATOM 730 C PRO A 49 -6.655 -19.599 -0.149 1.00 0.00 C ATOM 731 O PRO A 49 -5.659 -19.198 -0.719 1.00 0.00 O ATOM 732 CB PRO A 49 -7.614 -21.859 -0.697 1.00 0.00 C ATOM 733 CG PRO A 49 -9.011 -21.805 -0.163 1.00 0.00 C ATOM 734 CD PRO A 49 -8.905 -21.701 1.336 1.00 0.00 C ATOM 0 HA PRO A 49 -5.767 -21.437 0.401 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -7.556 -21.429 -1.697 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -7.258 -22.887 -0.771 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -9.548 -20.949 -0.572 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -9.568 -22.697 -0.449 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -9.682 -21.057 1.748 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -9.012 -22.675 1.813 1.00 0.00 H new ATOM 742 N SER A 50 -7.657 -18.802 0.104 1.00 0.00 N ATOM 743 CA SER A 50 -7.596 -17.372 -0.307 1.00 0.00 C ATOM 744 C SER A 50 -8.153 -16.476 0.803 1.00 0.00 C ATOM 745 O SER A 50 -8.846 -15.512 0.546 1.00 0.00 O ATOM 746 CB SER A 50 -8.475 -17.282 -1.554 1.00 0.00 C ATOM 747 OG SER A 50 -8.514 -18.548 -2.199 1.00 0.00 O ATOM 0 H SER A 50 -8.516 -19.080 0.578 1.00 0.00 H new ATOM 0 HA SER A 50 -6.575 -17.042 -0.500 1.00 0.00 H new ATOM 0 HB2 SER A 50 -9.483 -16.971 -1.280 1.00 0.00 H new ATOM 0 HB3 SER A 50 -8.082 -16.527 -2.235 1.00 0.00 H new ATOM 0 HG SER A 50 -9.079 -18.491 -2.998 1.00 0.00 H new ATOM 753 N GLY A 51 -7.856 -16.787 2.035 1.00 0.00 N ATOM 754 CA GLY A 51 -8.368 -15.952 3.157 1.00 0.00 C ATOM 755 C GLY A 51 -7.875 -14.514 2.989 1.00 0.00 C ATOM 756 O GLY A 51 -6.819 -14.280 2.436 1.00 0.00 O ATOM 0 H GLY A 51 -7.281 -17.583 2.313 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -9.458 -15.975 3.173 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -8.027 -16.356 4.110 1.00 0.00 H new ATOM 760 N PRO A 52 -8.661 -13.595 3.479 1.00 0.00 N ATOM 761 CA PRO A 52 -8.301 -12.158 3.387 1.00 0.00 C ATOM 762 C PRO A 52 -7.123 -11.846 4.312 1.00 0.00 C ATOM 763 O PRO A 52 -7.296 -11.547 5.477 1.00 0.00 O ATOM 764 CB PRO A 52 -9.567 -11.441 3.847 1.00 0.00 C ATOM 765 CG PRO A 52 -10.281 -12.437 4.705 1.00 0.00 C ATOM 766 CD PRO A 52 -9.945 -13.801 4.160 1.00 0.00 C ATOM 0 HA PRO A 52 -7.989 -11.854 2.388 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.328 -10.537 4.406 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.180 -11.138 2.998 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -9.966 -12.348 5.745 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -11.357 -12.266 4.682 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -9.862 -14.541 4.956 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -10.711 -14.157 3.471 1.00 0.00 H new ATOM 774 N GLY A 53 -5.926 -11.920 3.801 1.00 0.00 N ATOM 775 CA GLY A 53 -4.734 -11.633 4.646 1.00 0.00 C ATOM 776 C GLY A 53 -3.714 -12.758 4.473 1.00 0.00 C ATOM 777 O GLY A 53 -2.525 -12.564 4.633 1.00 0.00 O ATOM 0 H GLY A 53 -5.722 -12.167 2.833 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -4.292 -10.678 4.361 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -5.027 -11.549 5.693 1.00 0.00 H new ATOM 781 N VAL A 54 -4.169 -13.935 4.141 1.00 0.00 N ATOM 782 CA VAL A 54 -3.228 -15.074 3.952 1.00 0.00 C ATOM 783 C VAL A 54 -2.252 -14.759 2.825 1.00 0.00 C ATOM 784 O VAL A 54 -1.067 -15.002 2.931 1.00 0.00 O ATOM 785 CB VAL A 54 -4.114 -16.260 3.579 1.00 0.00 C ATOM 786 CG1 VAL A 54 -3.238 -17.474 3.268 1.00 0.00 C ATOM 787 CG2 VAL A 54 -5.048 -16.586 4.745 1.00 0.00 C ATOM 0 H VAL A 54 -5.153 -14.157 3.992 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.634 -15.276 4.843 1.00 0.00 H new ATOM 0 HB VAL A 54 -4.707 -16.008 2.700 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -3.871 -18.321 3.002 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.575 -17.240 2.435 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -2.643 -17.728 4.145 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.681 -17.433 4.479 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -4.457 -16.838 5.625 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.673 -15.720 4.963 1.00 0.00 H new ATOM 797 N GLN A 55 -2.736 -14.212 1.748 1.00 0.00 N ATOM 798 CA GLN A 55 -1.825 -13.881 0.622 1.00 0.00 C ATOM 799 C GLN A 55 -0.868 -12.778 1.061 1.00 0.00 C ATOM 800 O GLN A 55 0.231 -12.659 0.559 1.00 0.00 O ATOM 801 CB GLN A 55 -2.735 -13.397 -0.506 1.00 0.00 C ATOM 802 CG GLN A 55 -2.614 -14.346 -1.698 1.00 0.00 C ATOM 803 CD GLN A 55 -3.629 -15.480 -1.549 1.00 0.00 C ATOM 804 OE1 GLN A 55 -4.815 -15.275 -1.718 1.00 0.00 O ATOM 805 NE2 GLN A 55 -3.213 -16.677 -1.237 1.00 0.00 N ATOM 0 H GLN A 55 -3.718 -13.981 1.599 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.221 -14.730 0.302 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -3.769 -13.357 -0.162 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -2.458 -12.385 -0.803 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -2.791 -13.805 -2.627 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -1.604 -14.752 -1.753 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -2.218 -16.850 -1.095 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -3.883 -17.439 -1.135 1.00 0.00 H new ATOM 814 N ASP A 56 -1.269 -11.984 2.015 1.00 0.00 N ATOM 815 CA ASP A 56 -0.369 -10.909 2.507 1.00 0.00 C ATOM 816 C ASP A 56 0.806 -11.549 3.245 1.00 0.00 C ATOM 817 O ASP A 56 1.942 -11.139 3.103 1.00 0.00 O ATOM 818 CB ASP A 56 -1.225 -10.072 3.459 1.00 0.00 C ATOM 819 CG ASP A 56 -0.418 -8.869 3.948 1.00 0.00 C ATOM 820 OD1 ASP A 56 0.035 -8.103 3.112 1.00 0.00 O ATOM 821 OD2 ASP A 56 -0.266 -8.732 5.151 1.00 0.00 O ATOM 0 H ASP A 56 -2.179 -12.034 2.473 1.00 0.00 H new ATOM 0 HA ASP A 56 0.041 -10.293 1.706 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -2.129 -9.735 2.951 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -1.543 -10.678 4.307 1.00 0.00 H new ATOM 826 N CYS A 57 0.542 -12.571 4.021 1.00 0.00 N ATOM 827 CA CYS A 57 1.650 -13.248 4.747 1.00 0.00 C ATOM 828 C CYS A 57 2.595 -13.890 3.733 1.00 0.00 C ATOM 829 O CYS A 57 3.800 -13.759 3.818 1.00 0.00 O ATOM 830 CB CYS A 57 0.978 -14.326 5.600 1.00 0.00 C ATOM 831 SG CYS A 57 0.015 -13.576 6.941 1.00 0.00 S ATOM 0 H CYS A 57 -0.387 -12.960 4.180 1.00 0.00 H new ATOM 0 HA CYS A 57 2.232 -12.559 5.359 1.00 0.00 H new ATOM 0 HB2 CYS A 57 0.326 -14.937 4.975 1.00 0.00 H new ATOM 0 HB3 CYS A 57 1.735 -14.991 6.017 1.00 0.00 H new ATOM 836 N MET A 58 2.051 -14.582 2.767 1.00 0.00 N ATOM 837 CA MET A 58 2.913 -15.232 1.740 1.00 0.00 C ATOM 838 C MET A 58 3.548 -14.174 0.839 1.00 0.00 C ATOM 839 O MET A 58 4.557 -14.412 0.204 1.00 0.00 O ATOM 840 CB MET A 58 1.989 -16.131 0.915 1.00 0.00 C ATOM 841 CG MET A 58 0.940 -16.789 1.818 1.00 0.00 C ATOM 842 SD MET A 58 0.770 -18.539 1.389 1.00 0.00 S ATOM 843 CE MET A 58 -0.273 -18.323 -0.073 1.00 0.00 C ATOM 0 H MET A 58 1.048 -14.724 2.646 1.00 0.00 H new ATOM 0 HA MET A 58 3.719 -15.801 2.202 1.00 0.00 H new ATOM 0 HB2 MET A 58 1.495 -15.543 0.141 1.00 0.00 H new ATOM 0 HB3 MET A 58 2.575 -16.898 0.408 1.00 0.00 H new ATOM 0 HG2 MET A 58 1.232 -16.688 2.863 1.00 0.00 H new ATOM 0 HG3 MET A 58 -0.019 -16.283 1.705 1.00 0.00 H new ATOM 0 HE1 MET A 58 0.097 -18.955 -0.880 1.00 0.00 H new ATOM 0 HE2 MET A 58 -1.299 -18.604 0.167 1.00 0.00 H new ATOM 0 HE3 MET A 58 -0.247 -17.280 -0.388 1.00 0.00 H new ATOM 853 N LYS A 59 2.973 -13.001 0.776 1.00 0.00 N ATOM 854 CA LYS A 59 3.562 -11.942 -0.084 1.00 0.00 C ATOM 855 C LYS A 59 4.918 -11.548 0.484 1.00 0.00 C ATOM 856 O LYS A 59 5.930 -11.611 -0.184 1.00 0.00 O ATOM 857 CB LYS A 59 2.582 -10.770 -0.008 1.00 0.00 C ATOM 858 CG LYS A 59 2.349 -10.205 -1.411 1.00 0.00 C ATOM 859 CD LYS A 59 0.848 -10.161 -1.702 1.00 0.00 C ATOM 860 CE LYS A 59 0.550 -9.016 -2.673 1.00 0.00 C ATOM 861 NZ LYS A 59 0.858 -9.569 -4.022 1.00 0.00 N ATOM 0 H LYS A 59 2.127 -12.735 1.280 1.00 0.00 H new ATOM 0 HA LYS A 59 3.712 -12.263 -1.115 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.637 -11.100 0.424 1.00 0.00 H new ATOM 0 HB3 LYS A 59 2.978 -9.994 0.647 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.774 -9.204 -1.486 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.856 -10.823 -2.152 1.00 0.00 H new ATOM 0 HD2 LYS A 59 0.522 -11.109 -2.130 1.00 0.00 H new ATOM 0 HD3 LYS A 59 0.291 -10.021 -0.776 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -0.491 -8.700 -2.604 1.00 0.00 H new ATOM 0 HE3 LYS A 59 1.164 -8.142 -2.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 0.679 -8.843 -4.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 1.857 -9.856 -4.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 0.254 -10.395 -4.205 1.00 0.00 H new ATOM 875 N LYS A 60 4.946 -11.162 1.727 1.00 0.00 N ATOM 876 CA LYS A 60 6.239 -10.787 2.354 1.00 0.00 C ATOM 877 C LYS A 60 7.098 -12.040 2.541 1.00 0.00 C ATOM 878 O LYS A 60 8.306 -11.968 2.656 1.00 0.00 O ATOM 879 CB LYS A 60 5.863 -10.179 3.706 1.00 0.00 C ATOM 880 CG LYS A 60 4.944 -8.976 3.482 1.00 0.00 C ATOM 881 CD LYS A 60 5.682 -7.917 2.660 1.00 0.00 C ATOM 882 CE LYS A 60 5.445 -6.537 3.277 1.00 0.00 C ATOM 883 NZ LYS A 60 6.765 -6.143 3.847 1.00 0.00 N ATOM 0 H LYS A 60 4.130 -11.090 2.335 1.00 0.00 H new ATOM 0 HA LYS A 60 6.815 -10.088 1.748 1.00 0.00 H new ATOM 0 HB2 LYS A 60 5.362 -10.923 4.326 1.00 0.00 H new ATOM 0 HB3 LYS A 60 6.761 -9.870 4.241 1.00 0.00 H new ATOM 0 HG2 LYS A 60 4.038 -9.289 2.963 1.00 0.00 H new ATOM 0 HG3 LYS A 60 4.634 -8.558 4.440 1.00 0.00 H new ATOM 0 HD2 LYS A 60 6.749 -8.138 2.636 1.00 0.00 H new ATOM 0 HD3 LYS A 60 5.330 -7.931 1.628 1.00 0.00 H new ATOM 0 HE2 LYS A 60 5.108 -5.821 2.527 1.00 0.00 H new ATOM 0 HE3 LYS A 60 4.676 -6.575 4.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 6.686 -5.205 4.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 7.056 -6.840 4.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 7.475 -6.109 3.088 1.00 0.00 H new ATOM 897 N LEU A 61 6.480 -13.194 2.566 1.00 0.00 N ATOM 898 CA LEU A 61 7.256 -14.454 2.738 1.00 0.00 C ATOM 899 C LEU A 61 7.906 -14.864 1.412 1.00 0.00 C ATOM 900 O LEU A 61 8.485 -15.926 1.297 1.00 0.00 O ATOM 901 CB LEU A 61 6.221 -15.488 3.186 1.00 0.00 C ATOM 902 CG LEU A 61 6.358 -15.736 4.692 1.00 0.00 C ATOM 903 CD1 LEU A 61 6.378 -14.399 5.442 1.00 0.00 C ATOM 904 CD2 LEU A 61 5.173 -16.571 5.183 1.00 0.00 C ATOM 0 H LEU A 61 5.471 -13.315 2.475 1.00 0.00 H new ATOM 0 HA LEU A 61 8.067 -14.352 3.459 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.216 -15.134 2.956 1.00 0.00 H new ATOM 0 HB3 LEU A 61 6.364 -16.420 2.640 1.00 0.00 H new ATOM 0 HG LEU A 61 7.289 -16.270 4.881 1.00 0.00 H new ATOM 0 HD11 LEU A 61 6.476 -14.583 6.512 1.00 0.00 H new ATOM 0 HD12 LEU A 61 7.222 -13.802 5.098 1.00 0.00 H new ATOM 0 HD13 LEU A 61 5.450 -13.860 5.250 1.00 0.00 H new ATOM 0 HD21 LEU A 61 5.271 -16.747 6.254 1.00 0.00 H new ATOM 0 HD22 LEU A 61 4.244 -16.035 4.987 1.00 0.00 H new ATOM 0 HD23 LEU A 61 5.159 -17.526 4.658 1.00 0.00 H new ATOM 916 N LYS A 62 7.811 -14.034 0.409 1.00 0.00 N ATOM 917 CA LYS A 62 8.419 -14.380 -0.910 1.00 0.00 C ATOM 918 C LYS A 62 9.945 -14.469 -0.790 1.00 0.00 C ATOM 919 O LYS A 62 10.610 -13.474 -0.583 1.00 0.00 O ATOM 920 CB LYS A 62 8.026 -13.235 -1.842 1.00 0.00 C ATOM 921 CG LYS A 62 8.022 -13.734 -3.289 1.00 0.00 C ATOM 922 CD LYS A 62 7.163 -12.806 -4.148 1.00 0.00 C ATOM 923 CE LYS A 62 7.588 -11.354 -3.916 1.00 0.00 C ATOM 924 NZ LYS A 62 7.939 -10.839 -5.269 1.00 0.00 N ATOM 0 H LYS A 62 7.339 -13.131 0.445 1.00 0.00 H new ATOM 0 HA LYS A 62 8.073 -15.346 -1.278 1.00 0.00 H new ATOM 0 HB2 LYS A 62 7.040 -12.856 -1.574 1.00 0.00 H new ATOM 0 HB3 LYS A 62 8.726 -12.407 -1.734 1.00 0.00 H new ATOM 0 HG2 LYS A 62 9.040 -13.766 -3.676 1.00 0.00 H new ATOM 0 HG3 LYS A 62 7.632 -14.751 -3.333 1.00 0.00 H new ATOM 0 HD2 LYS A 62 7.272 -13.064 -5.201 1.00 0.00 H new ATOM 0 HD3 LYS A 62 6.110 -12.932 -3.897 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.782 -10.773 -3.468 1.00 0.00 H new ATOM 0 HE3 LYS A 62 8.439 -11.295 -3.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 8.241 -9.847 -5.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 8.713 -11.408 -5.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 7.108 -10.902 -5.891 1.00 0.00 H new ATOM 938 N PRO A 63 10.448 -15.667 -0.931 1.00 0.00 N ATOM 939 CA PRO A 63 11.911 -15.892 -0.843 1.00 0.00 C ATOM 940 C PRO A 63 12.601 -15.414 -2.124 1.00 0.00 C ATOM 941 O PRO A 63 12.511 -16.042 -3.160 1.00 0.00 O ATOM 942 CB PRO A 63 12.030 -17.407 -0.700 1.00 0.00 C ATOM 943 CG PRO A 63 10.784 -17.958 -1.321 1.00 0.00 C ATOM 944 CD PRO A 63 9.708 -16.909 -1.179 1.00 0.00 C ATOM 0 HA PRO A 63 12.380 -15.351 -0.022 1.00 0.00 H new ATOM 0 HB2 PRO A 63 12.921 -17.782 -1.205 1.00 0.00 H new ATOM 0 HB3 PRO A 63 12.111 -17.699 0.347 1.00 0.00 H new ATOM 0 HG2 PRO A 63 10.952 -18.196 -2.371 1.00 0.00 H new ATOM 0 HG3 PRO A 63 10.486 -18.883 -0.828 1.00 0.00 H new ATOM 0 HD2 PRO A 63 9.100 -16.837 -2.081 1.00 0.00 H new ATOM 0 HD3 PRO A 63 9.032 -17.141 -0.356 1.00 0.00 H new ATOM 952 N TYR A 64 13.287 -14.306 -2.063 1.00 0.00 N ATOM 953 CA TYR A 64 13.979 -13.791 -3.280 1.00 0.00 C ATOM 954 C TYR A 64 14.850 -12.582 -2.926 1.00 0.00 C ATOM 955 O TYR A 64 14.639 -11.490 -3.414 1.00 0.00 O ATOM 956 CB TYR A 64 12.852 -13.381 -4.231 1.00 0.00 C ATOM 957 CG TYR A 64 12.688 -14.434 -5.302 1.00 0.00 C ATOM 958 CD1 TYR A 64 13.791 -14.830 -6.068 1.00 0.00 C ATOM 959 CD2 TYR A 64 11.435 -15.014 -5.527 1.00 0.00 C ATOM 960 CE1 TYR A 64 13.639 -15.806 -7.061 1.00 0.00 C ATOM 961 CE2 TYR A 64 11.282 -15.991 -6.519 1.00 0.00 C ATOM 962 CZ TYR A 64 12.385 -16.386 -7.286 1.00 0.00 C ATOM 963 OH TYR A 64 12.236 -17.348 -8.263 1.00 0.00 O ATOM 0 H TYR A 64 13.399 -13.735 -1.225 1.00 0.00 H new ATOM 0 HA TYR A 64 14.639 -14.535 -3.725 1.00 0.00 H new ATOM 0 HB2 TYR A 64 11.920 -13.262 -3.678 1.00 0.00 H new ATOM 0 HB3 TYR A 64 13.078 -12.417 -4.686 1.00 0.00 H new ATOM 0 HD1 TYR A 64 14.759 -14.383 -5.893 1.00 0.00 H new ATOM 0 HD2 TYR A 64 10.585 -14.708 -4.935 1.00 0.00 H new ATOM 0 HE1 TYR A 64 14.489 -16.111 -7.653 1.00 0.00 H new ATOM 0 HE2 TYR A 64 10.315 -16.439 -6.692 1.00 0.00 H new ATOM 0 HH TYR A 64 11.303 -17.647 -8.288 1.00 0.00 H new ATOM 973 N SER A 65 15.827 -12.769 -2.080 1.00 0.00 N ATOM 974 CA SER A 65 16.711 -11.628 -1.697 1.00 0.00 C ATOM 975 C SER A 65 17.973 -11.625 -2.565 1.00 0.00 C ATOM 976 O SER A 65 18.751 -12.558 -2.548 1.00 0.00 O ATOM 977 CB SER A 65 17.068 -11.876 -0.230 1.00 0.00 C ATOM 978 OG SER A 65 17.925 -13.005 -0.137 1.00 0.00 O ATOM 0 H SER A 65 16.052 -13.660 -1.638 1.00 0.00 H new ATOM 0 HA SER A 65 16.225 -10.663 -1.839 1.00 0.00 H new ATOM 0 HB2 SER A 65 17.559 -10.998 0.190 1.00 0.00 H new ATOM 0 HB3 SER A 65 16.162 -12.044 0.353 1.00 0.00 H new ATOM 0 HG SER A 65 18.584 -12.976 -0.862 1.00 0.00 H new ATOM 984 N ILE A 66 18.182 -10.583 -3.324 1.00 0.00 N ATOM 985 CA ILE A 66 19.395 -10.526 -4.192 1.00 0.00 C ATOM 986 C ILE A 66 20.636 -10.229 -3.346 1.00 0.00 C ATOM 987 O ILE A 66 20.520 -9.461 -2.406 1.00 0.00 O ATOM 988 CB ILE A 66 19.129 -9.383 -5.172 1.00 0.00 C ATOM 989 CG1 ILE A 66 20.314 -9.252 -6.134 1.00 0.00 C ATOM 990 CG2 ILE A 66 18.955 -8.076 -4.397 1.00 0.00 C ATOM 991 CD1 ILE A 66 20.261 -10.380 -7.165 1.00 0.00 C ATOM 992 OXT ILE A 66 21.683 -10.774 -3.656 1.00 0.00 O ATOM 0 H ILE A 66 17.568 -9.771 -3.381 1.00 0.00 H new ATOM 0 HA ILE A 66 19.579 -11.469 -4.707 1.00 0.00 H new ATOM 0 HB ILE A 66 18.221 -9.593 -5.738 1.00 0.00 H new ATOM 0 HG12 ILE A 66 20.284 -8.285 -6.636 1.00 0.00 H new ATOM 0 HG13 ILE A 66 21.252 -9.295 -5.580 1.00 0.00 H new ATOM 0 HG21 ILE A 66 18.765 -7.261 -5.096 1.00 0.00 H new ATOM 0 HG22 ILE A 66 18.113 -8.169 -3.711 1.00 0.00 H new ATOM 0 HG23 ILE A 66 19.862 -7.865 -3.831 1.00 0.00 H new ATOM 0 HD11 ILE A 66 21.104 -10.287 -7.850 1.00 0.00 H new ATOM 0 HD12 ILE A 66 20.312 -11.342 -6.655 1.00 0.00 H new ATOM 0 HD13 ILE A 66 19.329 -10.316 -7.726 1.00 0.00 H new TER 1004 ILE A 66