USER MOD reduce.3.24.130724 H: found=0, std=0, add=527, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 521 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 59 THR OG1 : rot -127:sc= -0.452 USER MOD Set 1.2: A 64 ASN :FLIP amide:sc= 0.163 F(o=-1.1,f=-0.29) USER MOD Set 2.1: A 39 MET CE :methyl -178:sc= -1.88 (180deg=-1.11) USER MOD Set 2.2: A 60 HIS :FLIP+bothHN:sc= -11.8! C(o=-15!,f=-14!) USER MOD Set 3.1: A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 50 GLN :FLIP amide:sc= -0.19 F(o=-2.4!,f=-0.19) USER MOD Set 4.1: A 29 HIS :FLIP no HD1:sc= -1.44 F(o=-7.8,f=-6.9) USER MOD Set 4.2: A 33 HIS :FLIP no HD1:sc= -5.49! C(o=-13!,f=-6.9!) USER MOD Set 5.1: A 4 MET CE :methyl 151:sc= -0.406 (180deg=-1.46!) USER MOD Set 5.2: A 16 MET CE :methyl -129:sc= -0.229 (180deg=-0.611) USER MOD Set 6.1: A 1 GLY N :NH3+ -147:sc= 0.025 (180deg=0) USER MOD Set 6.2: A 3 HIS :FLIP no HE2:sc= 0.103 F(o=-0.4,f=0.13) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 140:sc= 0.388 (180deg=-1.61!) USER MOD Single : A 20 ASN : amide:sc= -0.368 K(o=-0.37,f=-5.2!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot -14:sc= 1.29 USER MOD Single : A 25 LYS NZ :NH3+ 141:sc= 0.639 (180deg=-1.45!) USER MOD Single : A 32 SER OG : rot 56:sc= 1.25 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.117 X(o=-0.12,f=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 56 HIS : no HE2:sc= -0.403 K(o=-0.4,f=-1.2) USER MOD Single : A 58 GLN :FLIP amide:sc= -0.272 F(o=-0.87,f=-0.27) USER MOD Single : A 63 GLN :FLIP amide:sc=-0.00148 F(o=-1.6!,f=-0.0015) USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 29.705 7.838 -1.188 1.00 0.00 N ATOM 2 CA GLY A 1 30.352 7.557 0.088 1.00 0.00 C ATOM 3 C GLY A 1 29.666 6.422 0.786 1.00 0.00 C ATOM 4 O GLY A 1 29.324 5.436 0.137 1.00 0.00 O ATOM 0 H1 GLY A 1 30.416 8.164 -1.873 1.00 0.00 H new ATOM 0 H2 GLY A 1 29.251 6.973 -1.545 1.00 0.00 H new ATOM 0 H3 GLY A 1 28.986 8.578 -1.057 1.00 0.00 H new ATOM 0 HA2 GLY A 1 31.401 7.310 -0.076 1.00 0.00 H new ATOM 0 HA3 GLY A 1 30.329 8.446 0.718 1.00 0.00 H new ATOM 10 N PRO A 2 29.434 6.517 2.104 1.00 0.00 N ATOM 11 CA PRO A 2 28.761 5.471 2.853 1.00 0.00 C ATOM 12 C PRO A 2 27.249 5.500 2.622 1.00 0.00 C ATOM 13 O PRO A 2 26.540 6.381 3.133 1.00 0.00 O ATOM 14 CB PRO A 2 29.088 5.792 4.326 1.00 0.00 C ATOM 15 CG PRO A 2 30.010 6.972 4.296 1.00 0.00 C ATOM 16 CD PRO A 2 29.806 7.638 2.969 1.00 0.00 C ATOM 0 HA PRO A 2 29.089 4.477 2.551 1.00 0.00 H new ATOM 0 HB2 PRO A 2 28.181 6.019 4.886 1.00 0.00 H new ATOM 0 HB3 PRO A 2 29.560 4.940 4.816 1.00 0.00 H new ATOM 0 HG2 PRO A 2 29.788 7.659 5.113 1.00 0.00 H new ATOM 0 HG3 PRO A 2 31.047 6.657 4.417 1.00 0.00 H new ATOM 0 HD2 PRO A 2 29.023 8.395 3.011 1.00 0.00 H new ATOM 0 HD3 PRO A 2 30.711 8.135 2.621 1.00 0.00 H new ATOM 24 N HIS A 3 26.770 4.583 1.821 1.00 0.00 N ATOM 25 CA HIS A 3 25.361 4.493 1.524 1.00 0.00 C ATOM 26 C HIS A 3 24.776 3.233 2.100 1.00 0.00 C ATOM 27 O HIS A 3 25.261 2.122 1.840 1.00 0.00 O ATOM 28 CB HIS A 3 25.079 4.544 0.012 1.00 0.00 C ATOM 29 CG HIS A 3 25.380 5.857 -0.639 1.00 0.00 C ATOM 30 ND1 HIS A 3 26.554 6.370 -1.061 1.00 0.00 N flip ATOM 31 CD2 HIS A 3 24.426 6.800 -0.941 1.00 0.00 C flip ATOM 32 CE1 HIS A 3 26.336 7.620 -1.618 1.00 0.00 C flip ATOM 33 NE2 HIS A 3 25.037 7.828 -1.519 1.00 0.00 N flip ATOM 0 H HIS A 3 27.343 3.879 1.357 1.00 0.00 H new ATOM 0 HA HIS A 3 24.888 5.361 1.984 1.00 0.00 H new ATOM 0 HB2 HIS A 3 25.666 3.768 -0.479 1.00 0.00 H new ATOM 0 HB3 HIS A 3 24.029 4.304 -0.156 1.00 0.00 H new ATOM 0 HD1 HIS A 3 27.461 5.910 -0.982 1.00 0.00 H new ATOM 0 HD2 HIS A 3 23.367 6.719 -0.743 1.00 0.00 H new ATOM 0 HE1 HIS A 3 27.074 8.284 -2.043 1.00 0.00 H new ATOM 41 N MET A 4 23.714 3.396 2.835 1.00 0.00 N ATOM 42 CA MET A 4 22.985 2.300 3.448 1.00 0.00 C ATOM 43 C MET A 4 21.786 2.012 2.549 1.00 0.00 C ATOM 44 O MET A 4 20.739 1.542 2.970 1.00 0.00 O ATOM 45 CB MET A 4 22.517 2.739 4.814 1.00 0.00 C ATOM 46 CG MET A 4 22.097 1.598 5.716 1.00 0.00 C ATOM 47 SD MET A 4 21.049 2.163 7.041 1.00 0.00 S ATOM 48 CE MET A 4 19.626 2.633 6.063 1.00 0.00 C ATOM 0 H MET A 4 23.314 4.313 3.035 1.00 0.00 H new ATOM 0 HA MET A 4 23.603 1.409 3.558 1.00 0.00 H new ATOM 0 HB2 MET A 4 23.318 3.297 5.299 1.00 0.00 H new ATOM 0 HB3 MET A 4 21.677 3.424 4.697 1.00 0.00 H new ATOM 0 HG2 MET A 4 21.570 0.845 5.130 1.00 0.00 H new ATOM 0 HG3 MET A 4 22.982 1.117 6.131 1.00 0.00 H new ATOM 0 HE1 MET A 4 18.721 2.522 6.661 1.00 0.00 H new ATOM 0 HE2 MET A 4 19.728 3.671 5.748 1.00 0.00 H new ATOM 0 HE3 MET A 4 19.561 1.992 5.184 1.00 0.00 H new ATOM 58 N ASP A 5 22.006 2.280 1.299 1.00 0.00 N ATOM 59 CA ASP A 5 21.041 2.206 0.253 1.00 0.00 C ATOM 60 C ASP A 5 21.749 1.781 -1.017 1.00 0.00 C ATOM 61 O ASP A 5 22.967 1.980 -1.152 1.00 0.00 O ATOM 62 CB ASP A 5 20.413 3.599 0.069 1.00 0.00 C ATOM 63 CG ASP A 5 19.693 3.778 -1.242 1.00 0.00 C ATOM 64 OD1 ASP A 5 18.531 3.403 -1.367 1.00 0.00 O ATOM 65 OD2 ASP A 5 20.286 4.330 -2.186 1.00 0.00 O1- ATOM 0 H ASP A 5 22.923 2.575 0.964 1.00 0.00 H new ATOM 0 HA ASP A 5 20.258 1.486 0.491 1.00 0.00 H new ATOM 0 HB2 ASP A 5 19.713 3.781 0.884 1.00 0.00 H new ATOM 0 HB3 ASP A 5 21.196 4.353 0.147 1.00 0.00 H new ATOM 70 N VAL A 6 21.017 1.191 -1.909 1.00 0.00 N ATOM 71 CA VAL A 6 21.520 0.764 -3.194 1.00 0.00 C ATOM 72 C VAL A 6 20.386 0.942 -4.176 1.00 0.00 C ATOM 73 O VAL A 6 20.065 0.104 -5.031 1.00 0.00 O ATOM 74 CB VAL A 6 22.113 -0.686 -3.137 1.00 0.00 C ATOM 75 CG1 VAL A 6 21.082 -1.736 -2.746 1.00 0.00 C ATOM 76 CG2 VAL A 6 22.839 -1.061 -4.424 1.00 0.00 C ATOM 0 H VAL A 6 20.028 0.984 -1.769 1.00 0.00 H new ATOM 0 HA VAL A 6 22.368 1.366 -3.519 1.00 0.00 H new ATOM 0 HB VAL A 6 22.855 -0.672 -2.338 1.00 0.00 H new ATOM 0 HG11 VAL A 6 21.554 -2.718 -2.724 1.00 0.00 H new ATOM 0 HG12 VAL A 6 20.682 -1.503 -1.759 1.00 0.00 H new ATOM 0 HG13 VAL A 6 20.271 -1.739 -3.475 1.00 0.00 H new ATOM 0 HG21 VAL A 6 23.233 -2.074 -4.338 1.00 0.00 H new ATOM 0 HG22 VAL A 6 22.143 -1.012 -5.262 1.00 0.00 H new ATOM 0 HG23 VAL A 6 23.661 -0.365 -4.594 1.00 0.00 H new ATOM 86 N HIS A 7 19.802 2.108 -4.020 1.00 0.00 N ATOM 87 CA HIS A 7 18.656 2.560 -4.742 1.00 0.00 C ATOM 88 C HIS A 7 17.445 1.742 -4.370 1.00 0.00 C ATOM 89 O HIS A 7 16.589 1.450 -5.195 1.00 0.00 O ATOM 90 CB HIS A 7 18.859 2.605 -6.255 1.00 0.00 C ATOM 91 CG HIS A 7 19.769 3.693 -6.751 1.00 0.00 C ATOM 92 ND1 HIS A 7 19.355 4.715 -7.583 1.00 0.00 N ATOM 93 CD2 HIS A 7 21.094 3.889 -6.552 1.00 0.00 C ATOM 94 CE1 HIS A 7 20.411 5.480 -7.862 1.00 0.00 C ATOM 95 NE2 HIS A 7 21.503 5.022 -7.260 1.00 0.00 N ATOM 0 H HIS A 7 20.139 2.797 -3.347 1.00 0.00 H new ATOM 0 HA HIS A 7 18.491 3.595 -4.444 1.00 0.00 H new ATOM 0 HB2 HIS A 7 19.259 1.644 -6.580 1.00 0.00 H new ATOM 0 HB3 HIS A 7 17.886 2.723 -6.732 1.00 0.00 H new ATOM 0 HD2 HIS A 7 21.733 3.268 -5.942 1.00 0.00 H new ATOM 0 HE1 HIS A 7 20.382 6.356 -8.494 1.00 0.00 H new ATOM 0 HE2 HIS A 7 22.443 5.415 -7.305 1.00 0.00 H new ATOM 103 N LYS A 8 17.358 1.432 -3.120 1.00 0.00 N ATOM 104 CA LYS A 8 16.293 0.623 -2.601 1.00 0.00 C ATOM 105 C LYS A 8 15.649 1.363 -1.474 1.00 0.00 C ATOM 106 O LYS A 8 16.150 1.367 -0.355 1.00 0.00 O ATOM 107 CB LYS A 8 16.792 -0.753 -2.109 1.00 0.00 C ATOM 108 CG LYS A 8 17.512 -1.597 -3.158 1.00 0.00 C ATOM 109 CD LYS A 8 16.635 -1.945 -4.358 1.00 0.00 C ATOM 110 CE LYS A 8 15.476 -2.872 -3.998 1.00 0.00 C ATOM 111 NZ LYS A 8 14.630 -3.177 -5.181 1.00 0.00 N1+ ATOM 0 H LYS A 8 18.031 1.735 -2.416 1.00 0.00 H new ATOM 0 HA LYS A 8 15.578 0.434 -3.402 1.00 0.00 H new ATOM 0 HB2 LYS A 8 17.466 -0.597 -1.266 1.00 0.00 H new ATOM 0 HB3 LYS A 8 15.939 -1.318 -1.734 1.00 0.00 H new ATOM 0 HG2 LYS A 8 18.394 -1.058 -3.505 1.00 0.00 H new ATOM 0 HG3 LYS A 8 17.864 -2.519 -2.694 1.00 0.00 H new ATOM 0 HD2 LYS A 8 16.238 -1.026 -4.790 1.00 0.00 H new ATOM 0 HD3 LYS A 8 17.248 -2.419 -5.124 1.00 0.00 H new ATOM 0 HE2 LYS A 8 15.868 -3.800 -3.581 1.00 0.00 H new ATOM 0 HE3 LYS A 8 14.865 -2.408 -3.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.853 -3.809 -4.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 14.236 -2.294 -5.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 15.207 -3.643 -5.910 1.00 0.00 H new ATOM 125 N LYS A 9 14.599 2.040 -1.777 1.00 0.00 N ATOM 126 CA LYS A 9 13.872 2.771 -0.791 1.00 0.00 C ATOM 127 C LYS A 9 12.492 2.260 -0.817 1.00 0.00 C ATOM 128 O LYS A 9 12.055 1.806 -1.859 1.00 0.00 O ATOM 129 CB LYS A 9 13.758 4.309 -1.053 1.00 0.00 C ATOM 130 CG LYS A 9 15.013 5.085 -1.378 1.00 0.00 C ATOM 131 CD LYS A 9 15.518 4.803 -2.768 1.00 0.00 C ATOM 132 CE LYS A 9 16.591 5.779 -3.149 1.00 0.00 C ATOM 133 NZ LYS A 9 17.662 5.836 -2.147 1.00 0.00 N1+ ATOM 0 H LYS A 9 14.215 2.105 -2.720 1.00 0.00 H new ATOM 0 HA LYS A 9 14.409 2.639 0.148 1.00 0.00 H new ATOM 0 HB2 LYS A 9 13.058 4.453 -1.876 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.309 4.762 -0.169 1.00 0.00 H new ATOM 0 HG2 LYS A 9 14.814 6.152 -1.276 1.00 0.00 H new ATOM 0 HG3 LYS A 9 15.789 4.835 -0.655 1.00 0.00 H new ATOM 0 HD2 LYS A 9 15.909 3.787 -2.819 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.694 4.864 -3.479 1.00 0.00 H new ATOM 0 HE2 LYS A 9 17.012 5.497 -4.114 1.00 0.00 H new ATOM 0 HE3 LYS A 9 16.154 6.770 -3.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 18.582 5.907 -2.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 17.524 6.668 -1.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 17.640 4.974 -1.566 1.00 0.00 H new ATOM 147 N CYS A 10 11.843 2.222 0.326 1.00 0.00 N ATOM 148 CA CYS A 10 10.410 2.059 0.344 1.00 0.00 C ATOM 149 C CYS A 10 9.864 3.225 -0.466 1.00 0.00 C ATOM 150 O CYS A 10 9.880 4.350 0.035 1.00 0.00 O ATOM 151 CB CYS A 10 9.872 2.243 1.755 1.00 0.00 C ATOM 152 SG CYS A 10 9.481 0.788 2.729 1.00 0.00 S ATOM 0 H CYS A 10 12.280 2.301 1.244 1.00 0.00 H new ATOM 0 HA CYS A 10 10.133 1.074 -0.033 1.00 0.00 H new ATOM 0 HB2 CYS A 10 10.604 2.827 2.313 1.00 0.00 H new ATOM 0 HB3 CYS A 10 8.967 2.847 1.687 1.00 0.00 H new ATOM 157 N PRO A 11 9.365 3.017 -1.689 1.00 0.00 N ATOM 158 CA PRO A 11 8.945 4.128 -2.524 1.00 0.00 C ATOM 159 C PRO A 11 7.660 4.710 -2.002 1.00 0.00 C ATOM 160 O PRO A 11 7.276 5.829 -2.318 1.00 0.00 O ATOM 161 CB PRO A 11 8.753 3.497 -3.907 1.00 0.00 C ATOM 162 CG PRO A 11 8.485 2.048 -3.651 1.00 0.00 C ATOM 163 CD PRO A 11 9.153 1.700 -2.349 1.00 0.00 C ATOM 0 HA PRO A 11 9.662 4.949 -2.544 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.923 3.962 -4.439 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.641 3.629 -4.525 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.413 1.858 -3.597 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.877 1.434 -4.462 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.527 1.046 -1.742 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.096 1.179 -2.511 1.00 0.00 H new ATOM 171 N LEU A 12 7.012 3.932 -1.170 1.00 0.00 N ATOM 172 CA LEU A 12 5.766 4.303 -0.611 1.00 0.00 C ATOM 173 C LEU A 12 5.960 4.795 0.860 1.00 0.00 C ATOM 174 O LEU A 12 5.028 5.279 1.478 1.00 0.00 O ATOM 175 CB LEU A 12 4.817 3.102 -0.709 1.00 0.00 C ATOM 176 CG LEU A 12 4.970 2.213 -1.985 1.00 0.00 C ATOM 177 CD1 LEU A 12 3.993 1.068 -1.994 1.00 0.00 C ATOM 178 CD2 LEU A 12 4.862 3.003 -3.275 1.00 0.00 C ATOM 0 H LEU A 12 7.350 3.018 -0.869 1.00 0.00 H new ATOM 0 HA LEU A 12 5.326 5.135 -1.160 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.967 2.473 0.168 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.792 3.469 -0.667 1.00 0.00 H new ATOM 0 HG LEU A 12 5.980 1.807 -1.936 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.134 0.476 -2.898 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.161 0.440 -1.119 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.975 1.458 -1.971 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.977 2.330 -4.125 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.887 3.487 -3.325 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.645 3.761 -3.304 1.00 0.00 H new ATOM 190 N CYS A 13 7.193 4.625 1.419 1.00 0.00 N ATOM 191 CA CYS A 13 7.538 5.215 2.743 1.00 0.00 C ATOM 192 C CYS A 13 8.603 6.300 2.544 1.00 0.00 C ATOM 193 O CYS A 13 8.281 7.450 2.295 1.00 0.00 O ATOM 194 CB CYS A 13 8.098 4.226 3.843 1.00 0.00 C ATOM 195 SG CYS A 13 7.027 2.953 4.576 1.00 0.00 S ATOM 0 H CYS A 13 7.948 4.096 0.983 1.00 0.00 H new ATOM 0 HA CYS A 13 6.583 5.581 3.120 1.00 0.00 H new ATOM 0 HB2 CYS A 13 8.955 3.712 3.407 1.00 0.00 H new ATOM 0 HB3 CYS A 13 8.476 4.838 4.662 1.00 0.00 H new ATOM 200 N GLU A 14 9.891 5.846 2.564 1.00 0.00 N ATOM 201 CA GLU A 14 11.122 6.682 2.522 1.00 0.00 C ATOM 202 C GLU A 14 12.311 5.872 3.090 1.00 0.00 C ATOM 203 O GLU A 14 13.460 6.326 3.037 1.00 0.00 O ATOM 204 CB GLU A 14 10.983 7.992 3.331 1.00 0.00 C ATOM 205 CG GLU A 14 10.726 7.797 4.823 1.00 0.00 C ATOM 206 CD GLU A 14 10.553 9.099 5.547 1.00 0.00 C ATOM 207 OE1 GLU A 14 11.559 9.704 5.961 1.00 0.00 O ATOM 208 OE2 GLU A 14 9.402 9.552 5.719 1.00 0.00 O1- ATOM 0 H GLU A 14 10.104 4.850 2.612 1.00 0.00 H new ATOM 0 HA GLU A 14 11.290 6.952 1.479 1.00 0.00 H new ATOM 0 HB2 GLU A 14 11.894 8.578 3.207 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.167 8.578 2.909 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.833 7.187 4.959 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.557 7.247 5.264 1.00 0.00 H new ATOM 215 N LEU A 15 11.998 4.694 3.705 1.00 0.00 N ATOM 216 CA LEU A 15 13.023 3.764 4.232 1.00 0.00 C ATOM 217 C LEU A 15 14.059 3.440 3.216 1.00 0.00 C ATOM 218 O LEU A 15 13.800 3.465 2.032 1.00 0.00 O ATOM 219 CB LEU A 15 12.441 2.430 4.713 1.00 0.00 C ATOM 220 CG LEU A 15 11.771 2.369 6.074 1.00 0.00 C ATOM 221 CD1 LEU A 15 10.507 3.176 6.104 1.00 0.00 C ATOM 222 CD2 LEU A 15 11.506 0.928 6.422 1.00 0.00 C ATOM 0 H LEU A 15 11.040 4.373 3.844 1.00 0.00 H new ATOM 0 HA LEU A 15 13.459 4.299 5.076 1.00 0.00 H new ATOM 0 HB2 LEU A 15 11.712 2.102 3.972 1.00 0.00 H new ATOM 0 HB3 LEU A 15 13.249 1.698 4.710 1.00 0.00 H new ATOM 0 HG LEU A 15 12.437 2.806 6.818 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.056 3.108 7.094 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.735 4.218 5.880 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.810 2.789 5.360 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.025 0.872 7.398 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.853 0.486 5.670 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.449 0.381 6.450 1.00 0.00 H new ATOM 234 N MET A 16 15.171 3.047 3.698 1.00 0.00 N ATOM 235 CA MET A 16 16.319 2.745 2.875 1.00 0.00 C ATOM 236 C MET A 16 16.783 1.360 3.172 1.00 0.00 C ATOM 237 O MET A 16 16.863 0.955 4.345 1.00 0.00 O ATOM 238 CB MET A 16 17.450 3.746 3.112 1.00 0.00 C ATOM 239 CG MET A 16 17.166 5.148 2.598 1.00 0.00 C ATOM 240 SD MET A 16 18.507 6.312 2.946 1.00 0.00 S ATOM 241 CE MET A 16 18.475 6.340 4.742 1.00 0.00 C ATOM 0 H MET A 16 15.334 2.917 4.696 1.00 0.00 H new ATOM 0 HA MET A 16 16.028 2.819 1.827 1.00 0.00 H new ATOM 0 HB2 MET A 16 17.654 3.799 4.181 1.00 0.00 H new ATOM 0 HB3 MET A 16 18.355 3.373 2.633 1.00 0.00 H new ATOM 0 HG2 MET A 16 16.997 5.108 1.522 1.00 0.00 H new ATOM 0 HG3 MET A 16 16.246 5.516 3.051 1.00 0.00 H new ATOM 0 HE1 MET A 16 18.438 7.373 5.089 1.00 0.00 H new ATOM 0 HE2 MET A 16 17.594 5.806 5.099 1.00 0.00 H new ATOM 0 HE3 MET A 16 19.373 5.859 5.129 1.00 0.00 H new ATOM 251 N PHE A 17 17.054 0.626 2.142 1.00 0.00 N ATOM 252 CA PHE A 17 17.439 -0.737 2.281 1.00 0.00 C ATOM 253 C PHE A 17 18.825 -0.977 1.699 1.00 0.00 C ATOM 254 O PHE A 17 19.105 -0.607 0.542 1.00 0.00 O ATOM 255 CB PHE A 17 16.389 -1.654 1.646 1.00 0.00 C ATOM 256 CG PHE A 17 15.016 -1.472 2.246 1.00 0.00 C ATOM 257 CD1 PHE A 17 14.749 -1.907 3.531 1.00 0.00 C ATOM 258 CD2 PHE A 17 14.006 -0.846 1.536 1.00 0.00 C ATOM 259 CE1 PHE A 17 13.503 -1.730 4.095 1.00 0.00 C ATOM 260 CE2 PHE A 17 12.757 -0.665 2.100 1.00 0.00 C ATOM 261 CZ PHE A 17 12.508 -1.108 3.380 1.00 0.00 C ATOM 0 H PHE A 17 17.014 0.958 1.178 1.00 0.00 H new ATOM 0 HA PHE A 17 17.493 -0.976 3.343 1.00 0.00 H new ATOM 0 HB2 PHE A 17 16.342 -1.458 0.575 1.00 0.00 H new ATOM 0 HB3 PHE A 17 16.699 -2.692 1.767 1.00 0.00 H new ATOM 0 HD1 PHE A 17 15.527 -2.392 4.101 1.00 0.00 H new ATOM 0 HD2 PHE A 17 14.196 -0.496 0.532 1.00 0.00 H new ATOM 0 HE1 PHE A 17 13.309 -2.080 5.098 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.976 -0.176 1.537 1.00 0.00 H new ATOM 0 HZ PHE A 17 11.532 -0.967 3.821 1.00 0.00 H new ATOM 271 N PRO A 18 19.715 -1.569 2.506 1.00 0.00 N ATOM 272 CA PRO A 18 21.083 -1.861 2.101 1.00 0.00 C ATOM 273 C PRO A 18 21.156 -3.075 1.132 1.00 0.00 C ATOM 274 O PRO A 18 20.172 -3.805 0.970 1.00 0.00 O ATOM 275 CB PRO A 18 21.781 -2.159 3.441 1.00 0.00 C ATOM 276 CG PRO A 18 20.708 -2.658 4.337 1.00 0.00 C ATOM 277 CD PRO A 18 19.444 -1.983 3.903 1.00 0.00 C ATOM 0 HA PRO A 18 21.546 -1.045 1.547 1.00 0.00 H new ATOM 0 HB2 PRO A 18 22.568 -2.903 3.318 1.00 0.00 H new ATOM 0 HB3 PRO A 18 22.249 -1.263 3.849 1.00 0.00 H new ATOM 0 HG2 PRO A 18 20.614 -3.741 4.264 1.00 0.00 H new ATOM 0 HG3 PRO A 18 20.933 -2.427 5.378 1.00 0.00 H new ATOM 0 HD2 PRO A 18 18.591 -2.660 3.960 1.00 0.00 H new ATOM 0 HD3 PRO A 18 19.213 -1.125 4.535 1.00 0.00 H new ATOM 285 N PRO A 19 22.337 -3.330 0.495 1.00 0.00 N ATOM 286 CA PRO A 19 22.506 -4.411 -0.511 1.00 0.00 C ATOM 287 C PRO A 19 22.322 -5.818 0.026 1.00 0.00 C ATOM 288 O PRO A 19 22.277 -6.775 -0.746 1.00 0.00 O ATOM 289 CB PRO A 19 23.938 -4.220 -1.030 1.00 0.00 C ATOM 290 CG PRO A 19 24.344 -2.856 -0.589 1.00 0.00 C ATOM 291 CD PRO A 19 23.595 -2.582 0.678 1.00 0.00 C ATOM 0 HA PRO A 19 21.735 -4.327 -1.277 1.00 0.00 H new ATOM 0 HB2 PRO A 19 24.607 -4.979 -0.624 1.00 0.00 H new ATOM 0 HB3 PRO A 19 23.977 -4.309 -2.116 1.00 0.00 H new ATOM 0 HG2 PRO A 19 25.420 -2.806 -0.423 1.00 0.00 H new ATOM 0 HG3 PRO A 19 24.104 -2.114 -1.350 1.00 0.00 H new ATOM 0 HD2 PRO A 19 24.145 -2.927 1.553 1.00 0.00 H new ATOM 0 HD3 PRO A 19 23.413 -1.516 0.816 1.00 0.00 H new ATOM 299 N ASN A 20 22.211 -5.956 1.309 1.00 0.00 N ATOM 300 CA ASN A 20 22.016 -7.268 1.873 1.00 0.00 C ATOM 301 C ASN A 20 20.545 -7.515 2.213 1.00 0.00 C ATOM 302 O ASN A 20 20.197 -8.558 2.801 1.00 0.00 O ATOM 303 CB ASN A 20 22.884 -7.520 3.112 1.00 0.00 C ATOM 304 CG ASN A 20 22.536 -6.620 4.290 1.00 0.00 C ATOM 305 OD1 ASN A 20 22.175 -5.460 4.128 1.00 0.00 O ATOM 306 ND2 ASN A 20 22.606 -7.155 5.472 1.00 0.00 N ATOM 0 H ASN A 20 22.250 -5.192 1.984 1.00 0.00 H new ATOM 0 HA ASN A 20 22.330 -7.973 1.103 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.776 -8.561 3.416 1.00 0.00 H new ATOM 0 HB3 ASN A 20 23.931 -7.372 2.849 1.00 0.00 H new ATOM 0 HD21 ASN A 20 22.357 -6.607 6.295 1.00 0.00 H new ATOM 0 HD22 ASN A 20 22.910 -8.123 5.576 1.00 0.00 H new ATOM 313 N TYR A 21 19.688 -6.562 1.895 1.00 0.00 N ATOM 314 CA TYR A 21 18.303 -6.716 2.106 1.00 0.00 C ATOM 315 C TYR A 21 17.745 -7.566 1.017 1.00 0.00 C ATOM 316 O TYR A 21 18.270 -7.622 -0.095 1.00 0.00 O ATOM 317 CB TYR A 21 17.615 -5.381 2.132 1.00 0.00 C ATOM 318 CG TYR A 21 16.335 -5.369 2.892 1.00 0.00 C ATOM 319 CD1 TYR A 21 16.378 -5.285 4.255 1.00 0.00 C ATOM 320 CD2 TYR A 21 15.104 -5.436 2.270 1.00 0.00 C ATOM 321 CE1 TYR A 21 15.227 -5.267 5.012 1.00 0.00 C ATOM 322 CE2 TYR A 21 13.933 -5.419 3.011 1.00 0.00 C ATOM 323 CZ TYR A 21 14.003 -5.333 4.385 1.00 0.00 C ATOM 324 OH TYR A 21 12.849 -5.311 5.135 1.00 0.00 O ATOM 0 H TYR A 21 19.956 -5.668 1.484 1.00 0.00 H new ATOM 0 HA TYR A 21 18.135 -7.194 3.071 1.00 0.00 H new ATOM 0 HB2 TYR A 21 18.290 -4.645 2.568 1.00 0.00 H new ATOM 0 HB3 TYR A 21 17.419 -5.066 1.107 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.336 -5.231 4.750 1.00 0.00 H new ATOM 0 HD2 TYR A 21 15.053 -5.502 1.193 1.00 0.00 H new ATOM 0 HE1 TYR A 21 15.284 -5.202 6.088 1.00 0.00 H new ATOM 0 HE2 TYR A 21 12.974 -5.473 2.516 1.00 0.00 H new ATOM 0 HH TYR A 21 12.072 -5.364 4.541 1.00 0.00 H new ATOM 334 N ASP A 22 16.708 -8.194 1.333 1.00 0.00 N ATOM 335 CA ASP A 22 16.088 -9.136 0.452 1.00 0.00 C ATOM 336 C ASP A 22 14.951 -8.495 -0.255 1.00 0.00 C ATOM 337 O ASP A 22 14.106 -7.846 0.358 1.00 0.00 O ATOM 338 CB ASP A 22 15.549 -10.315 1.203 1.00 0.00 C ATOM 339 CG ASP A 22 15.218 -11.468 0.297 1.00 0.00 C ATOM 340 OD1 ASP A 22 14.121 -11.491 -0.273 1.00 0.00 O1- ATOM 341 OD2 ASP A 22 16.060 -12.364 0.125 1.00 0.00 O ATOM 0 H ASP A 22 16.232 -8.085 2.229 1.00 0.00 H new ATOM 0 HA ASP A 22 16.850 -9.469 -0.253 1.00 0.00 H new ATOM 0 HB2 ASP A 22 16.281 -10.637 1.943 1.00 0.00 H new ATOM 0 HB3 ASP A 22 14.654 -10.017 1.749 1.00 0.00 H new ATOM 346 N GLN A 23 14.923 -8.710 -1.510 1.00 0.00 N ATOM 347 CA GLN A 23 13.910 -8.215 -2.392 1.00 0.00 C ATOM 348 C GLN A 23 12.527 -8.725 -2.046 1.00 0.00 C ATOM 349 O GLN A 23 11.603 -7.950 -1.992 1.00 0.00 O ATOM 350 CB GLN A 23 14.249 -8.569 -3.808 1.00 0.00 C ATOM 351 CG GLN A 23 15.347 -7.729 -4.407 1.00 0.00 C ATOM 352 CD GLN A 23 15.638 -8.101 -5.833 1.00 0.00 C ATOM 353 OE1 GLN A 23 16.477 -8.954 -6.107 1.00 0.00 O ATOM 354 NE2 GLN A 23 14.953 -7.484 -6.745 1.00 0.00 N ATOM 0 H GLN A 23 15.635 -9.262 -1.988 1.00 0.00 H new ATOM 0 HA GLN A 23 13.886 -7.132 -2.274 1.00 0.00 H new ATOM 0 HB2 GLN A 23 14.545 -9.617 -3.848 1.00 0.00 H new ATOM 0 HB3 GLN A 23 13.353 -8.467 -4.421 1.00 0.00 H new ATOM 0 HG2 GLN A 23 15.064 -6.678 -4.359 1.00 0.00 H new ATOM 0 HG3 GLN A 23 16.253 -7.843 -3.812 1.00 0.00 H new ATOM 0 HE21 GLN A 23 14.264 -6.781 -6.477 1.00 0.00 H new ATOM 0 HE22 GLN A 23 15.103 -7.702 -7.730 1.00 0.00 H new ATOM 363 N SER A 24 12.391 -9.994 -1.738 1.00 0.00 N ATOM 364 CA SER A 24 11.066 -10.538 -1.475 1.00 0.00 C ATOM 365 C SER A 24 10.594 -10.093 -0.092 1.00 0.00 C ATOM 366 O SER A 24 9.394 -9.912 0.157 1.00 0.00 O ATOM 367 CB SER A 24 11.042 -12.070 -1.629 1.00 0.00 C ATOM 368 OG SER A 24 11.896 -12.713 -0.699 1.00 0.00 O ATOM 0 H SER A 24 13.159 -10.662 -1.663 1.00 0.00 H new ATOM 0 HA SER A 24 10.371 -10.146 -2.217 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.023 -12.431 -1.494 1.00 0.00 H new ATOM 0 HB3 SER A 24 11.344 -12.337 -2.642 1.00 0.00 H new ATOM 0 HG SER A 24 12.494 -12.051 -0.292 1.00 0.00 H new ATOM 374 N LYS A 25 11.563 -9.856 0.783 1.00 0.00 N ATOM 375 CA LYS A 25 11.300 -9.355 2.118 1.00 0.00 C ATOM 376 C LYS A 25 10.953 -7.849 2.032 1.00 0.00 C ATOM 377 O LYS A 25 10.377 -7.268 2.941 1.00 0.00 O ATOM 378 CB LYS A 25 12.515 -9.602 3.044 1.00 0.00 C ATOM 379 CG LYS A 25 12.985 -11.072 3.133 1.00 0.00 C ATOM 380 CD LYS A 25 11.944 -12.086 3.647 1.00 0.00 C ATOM 381 CE LYS A 25 11.645 -11.998 5.154 1.00 0.00 C ATOM 382 NZ LYS A 25 10.855 -10.815 5.537 1.00 0.00 N1+ ATOM 0 H LYS A 25 12.552 -10.007 0.583 1.00 0.00 H new ATOM 0 HA LYS A 25 10.453 -9.889 2.549 1.00 0.00 H new ATOM 0 HB2 LYS A 25 13.348 -8.991 2.695 1.00 0.00 H new ATOM 0 HB3 LYS A 25 12.264 -9.256 4.047 1.00 0.00 H new ATOM 0 HG2 LYS A 25 13.312 -11.388 2.143 1.00 0.00 H new ATOM 0 HG3 LYS A 25 13.857 -11.115 3.786 1.00 0.00 H new ATOM 0 HD2 LYS A 25 11.014 -11.940 3.098 1.00 0.00 H new ATOM 0 HD3 LYS A 25 12.295 -13.092 3.419 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.109 -12.896 5.461 1.00 0.00 H new ATOM 0 HE3 LYS A 25 12.587 -11.986 5.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.167 -11.080 6.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.490 -10.079 5.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.350 -10.451 4.704 1.00 0.00 H new ATOM 396 N PHE A 26 11.337 -7.243 0.938 1.00 0.00 N ATOM 397 CA PHE A 26 11.033 -5.854 0.637 1.00 0.00 C ATOM 398 C PHE A 26 9.662 -5.756 -0.035 1.00 0.00 C ATOM 399 O PHE A 26 8.813 -4.976 0.378 1.00 0.00 O ATOM 400 CB PHE A 26 12.143 -5.282 -0.261 1.00 0.00 C ATOM 401 CG PHE A 26 11.899 -3.912 -0.832 1.00 0.00 C ATOM 402 CD1 PHE A 26 11.327 -2.902 -0.082 1.00 0.00 C ATOM 403 CD2 PHE A 26 12.239 -3.650 -2.142 1.00 0.00 C ATOM 404 CE1 PHE A 26 11.104 -1.660 -0.635 1.00 0.00 C ATOM 405 CE2 PHE A 26 12.021 -2.414 -2.695 1.00 0.00 C ATOM 406 CZ PHE A 26 11.453 -1.417 -1.942 1.00 0.00 C ATOM 0 H PHE A 26 11.882 -7.706 0.211 1.00 0.00 H new ATOM 0 HA PHE A 26 10.994 -5.269 1.556 1.00 0.00 H new ATOM 0 HB2 PHE A 26 13.068 -5.253 0.315 1.00 0.00 H new ATOM 0 HB3 PHE A 26 12.304 -5.974 -1.088 1.00 0.00 H new ATOM 0 HD1 PHE A 26 11.053 -3.088 0.946 1.00 0.00 H new ATOM 0 HD2 PHE A 26 12.684 -4.430 -2.742 1.00 0.00 H new ATOM 0 HE1 PHE A 26 10.655 -0.877 -0.042 1.00 0.00 H new ATOM 0 HE2 PHE A 26 12.296 -2.225 -3.722 1.00 0.00 H new ATOM 0 HZ PHE A 26 11.281 -0.443 -2.376 1.00 0.00 H new ATOM 416 N GLU A 27 9.453 -6.580 -1.042 1.00 0.00 N ATOM 417 CA GLU A 27 8.208 -6.631 -1.796 1.00 0.00 C ATOM 418 C GLU A 27 7.035 -6.975 -0.901 1.00 0.00 C ATOM 419 O GLU A 27 5.941 -6.481 -1.112 1.00 0.00 O ATOM 420 CB GLU A 27 8.288 -7.617 -2.965 1.00 0.00 C ATOM 421 CG GLU A 27 9.340 -7.275 -4.007 1.00 0.00 C ATOM 422 CD GLU A 27 9.176 -5.889 -4.578 1.00 0.00 C ATOM 423 OE1 GLU A 27 8.312 -5.693 -5.466 1.00 0.00 O1- ATOM 424 OE2 GLU A 27 9.907 -4.977 -4.160 1.00 0.00 O ATOM 0 H GLU A 27 10.153 -7.246 -1.368 1.00 0.00 H new ATOM 0 HA GLU A 27 8.050 -5.634 -2.208 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.495 -8.612 -2.571 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.314 -7.663 -3.452 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.330 -7.362 -3.558 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.292 -8.003 -4.816 1.00 0.00 H new ATOM 431 N GLU A 28 7.272 -7.797 0.123 1.00 0.00 N ATOM 432 CA GLU A 28 6.227 -8.116 1.094 1.00 0.00 C ATOM 433 C GLU A 28 5.845 -6.893 1.848 1.00 0.00 C ATOM 434 O GLU A 28 4.683 -6.727 2.212 1.00 0.00 O ATOM 435 CB GLU A 28 6.616 -9.256 2.037 1.00 0.00 C ATOM 436 CG GLU A 28 7.760 -8.921 2.956 1.00 0.00 C ATOM 437 CD GLU A 28 8.110 -10.026 3.892 1.00 0.00 C ATOM 438 OE1 GLU A 28 7.516 -10.110 4.972 1.00 0.00 O1- ATOM 439 OE2 GLU A 28 9.010 -10.818 3.586 1.00 0.00 O ATOM 0 H GLU A 28 8.169 -8.249 0.300 1.00 0.00 H new ATOM 0 HA GLU A 28 5.362 -8.475 0.536 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.749 -9.531 2.637 1.00 0.00 H new ATOM 0 HB3 GLU A 28 6.883 -10.131 1.444 1.00 0.00 H new ATOM 0 HG2 GLU A 28 8.636 -8.671 2.357 1.00 0.00 H new ATOM 0 HG3 GLU A 28 7.504 -8.033 3.534 1.00 0.00 H new ATOM 446 N HIS A 29 6.782 -6.001 2.034 1.00 0.00 N ATOM 447 CA HIS A 29 6.456 -4.794 2.695 1.00 0.00 C ATOM 448 C HIS A 29 5.704 -3.902 1.713 1.00 0.00 C ATOM 449 O HIS A 29 4.734 -3.269 2.081 1.00 0.00 O ATOM 450 CB HIS A 29 7.690 -4.088 3.370 1.00 0.00 C ATOM 451 CG HIS A 29 7.418 -2.722 4.039 1.00 0.00 C ATOM 452 ND1 HIS A 29 6.634 -1.705 3.641 1.00 0.00 N flip ATOM 453 CD2 HIS A 29 8.043 -2.262 5.179 1.00 0.00 C flip ATOM 454 CE1 HIS A 29 6.740 -0.613 4.450 1.00 0.00 C flip ATOM 455 NE2 HIS A 29 7.618 -0.987 5.392 1.00 0.00 N flip ATOM 0 H HIS A 29 7.754 -6.096 1.739 1.00 0.00 H new ATOM 0 HA HIS A 29 5.808 -5.018 3.543 1.00 0.00 H new ATOM 0 HB2 HIS A 29 8.100 -4.762 4.123 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.461 -3.950 2.612 1.00 0.00 H new ATOM 0 HD2 HIS A 29 8.742 -2.813 5.791 1.00 0.00 H new ATOM 0 HE1 HIS A 29 6.233 0.336 4.354 1.00 0.00 H new ATOM 0 HE2 HIS A 29 7.926 -0.396 6.164 1.00 0.00 H new ATOM 463 N VAL A 30 6.120 -3.894 0.465 1.00 0.00 N ATOM 464 CA VAL A 30 5.422 -3.091 -0.547 1.00 0.00 C ATOM 465 C VAL A 30 3.987 -3.578 -0.704 1.00 0.00 C ATOM 466 O VAL A 30 3.093 -2.783 -0.783 1.00 0.00 O ATOM 467 CB VAL A 30 6.197 -3.027 -1.894 1.00 0.00 C ATOM 468 CG1 VAL A 30 5.567 -2.007 -2.848 1.00 0.00 C ATOM 469 CG2 VAL A 30 7.656 -2.658 -1.631 1.00 0.00 C ATOM 0 H VAL A 30 6.922 -4.420 0.119 1.00 0.00 H new ATOM 0 HA VAL A 30 5.382 -2.059 -0.197 1.00 0.00 H new ATOM 0 HB VAL A 30 6.145 -4.009 -2.365 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.131 -1.985 -3.781 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.535 -2.291 -3.054 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.587 -1.019 -2.389 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.196 -2.614 -2.577 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.703 -1.686 -1.141 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.111 -3.411 -0.988 1.00 0.00 H new ATOM 479 N GLU A 31 3.770 -4.868 -0.628 1.00 0.00 N ATOM 480 CA GLU A 31 2.414 -5.401 -0.663 1.00 0.00 C ATOM 481 C GLU A 31 1.665 -5.097 0.652 1.00 0.00 C ATOM 482 O GLU A 31 0.443 -5.043 0.680 1.00 0.00 O ATOM 483 CB GLU A 31 2.426 -6.888 -0.953 1.00 0.00 C ATOM 484 CG GLU A 31 3.090 -7.235 -2.268 1.00 0.00 C ATOM 485 CD GLU A 31 3.117 -8.705 -2.524 1.00 0.00 C ATOM 486 OE1 GLU A 31 3.856 -9.427 -1.840 1.00 0.00 O ATOM 487 OE2 GLU A 31 2.423 -9.179 -3.441 1.00 0.00 O1- ATOM 0 H GLU A 31 4.504 -5.571 -0.542 1.00 0.00 H new ATOM 0 HA GLU A 31 1.878 -4.906 -1.473 1.00 0.00 H new ATOM 0 HB2 GLU A 31 2.944 -7.405 -0.145 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.401 -7.258 -0.963 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.561 -6.738 -3.081 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.110 -6.850 -2.269 1.00 0.00 H new ATOM 494 N SER A 32 2.402 -4.904 1.733 1.00 0.00 N ATOM 495 CA SER A 32 1.796 -4.502 2.994 1.00 0.00 C ATOM 496 C SER A 32 1.397 -3.029 2.916 1.00 0.00 C ATOM 497 O SER A 32 0.436 -2.592 3.563 1.00 0.00 O ATOM 498 CB SER A 32 2.746 -4.747 4.164 1.00 0.00 C ATOM 499 OG SER A 32 3.116 -6.119 4.241 1.00 0.00 O ATOM 0 H SER A 32 3.415 -5.018 1.765 1.00 0.00 H new ATOM 0 HA SER A 32 0.905 -5.106 3.167 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.638 -4.132 4.048 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.268 -4.443 5.095 1.00 0.00 H new ATOM 0 HG SER A 32 3.503 -6.402 3.386 1.00 0.00 H new ATOM 505 N HIS A 33 2.151 -2.273 2.121 1.00 0.00 N ATOM 506 CA HIS A 33 1.847 -0.883 1.833 1.00 0.00 C ATOM 507 C HIS A 33 0.513 -0.770 1.137 1.00 0.00 C ATOM 508 O HIS A 33 -0.254 0.146 1.424 1.00 0.00 O ATOM 509 CB HIS A 33 2.878 -0.250 0.921 1.00 0.00 C ATOM 510 CG HIS A 33 4.111 0.369 1.524 1.00 0.00 C ATOM 511 ND1 HIS A 33 5.436 0.191 1.213 1.00 0.00 N flip ATOM 512 CD2 HIS A 33 4.055 1.486 2.308 1.00 0.00 C flip ATOM 513 CE1 HIS A 33 6.178 1.224 1.767 1.00 0.00 C flip ATOM 514 NE2 HIS A 33 5.288 1.965 2.428 1.00 0.00 N flip ATOM 0 H HIS A 33 2.994 -2.614 1.658 1.00 0.00 H new ATOM 0 HA HIS A 33 1.841 -0.367 2.793 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.206 -1.014 0.216 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.373 0.523 0.341 1.00 0.00 H new ATOM 0 HD2 HIS A 33 3.165 1.906 2.752 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.242 1.391 1.682 1.00 0.00 H new ATOM 0 HE2 HIS A 33 5.526 2.801 2.962 1.00 0.00 H new ATOM 522 N TRP A 34 0.262 -1.682 0.184 1.00 0.00 N ATOM 523 CA TRP A 34 -0.946 -1.733 -0.530 1.00 0.00 C ATOM 524 C TRP A 34 -2.086 -1.936 0.442 1.00 0.00 C ATOM 525 O TRP A 34 -2.153 -2.944 1.155 1.00 0.00 O ATOM 526 CB TRP A 34 -0.873 -2.867 -1.494 1.00 0.00 C ATOM 527 CG TRP A 34 0.195 -2.830 -2.474 1.00 0.00 C ATOM 528 CD1 TRP A 34 1.146 -1.907 -2.680 1.00 0.00 C ATOM 529 CD2 TRP A 34 0.419 -3.845 -3.366 1.00 0.00 C ATOM 530 NE1 TRP A 34 1.932 -2.311 -3.680 1.00 0.00 N ATOM 531 CE2 TRP A 34 1.500 -3.509 -4.141 1.00 0.00 C ATOM 532 CE3 TRP A 34 -0.229 -4.997 -3.565 1.00 0.00 C ATOM 533 CZ2 TRP A 34 1.975 -4.331 -5.157 1.00 0.00 C ATOM 534 CZ3 TRP A 34 0.201 -5.852 -4.558 1.00 0.00 C ATOM 535 CH2 TRP A 34 1.306 -5.510 -5.355 1.00 0.00 C ATOM 0 H TRP A 34 0.930 -2.402 -0.089 1.00 0.00 H new ATOM 0 HA TRP A 34 -1.114 -0.804 -1.075 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -0.778 -3.791 -0.924 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.822 -2.919 -2.028 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.258 -0.986 -2.127 1.00 0.00 H new ATOM 0 HE1 TRP A 34 2.735 -1.796 -4.042 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.081 -5.256 -2.954 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 2.828 -4.054 -5.759 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.313 -6.787 -4.723 1.00 0.00 H new ATOM 0 HH2 TRP A 34 1.632 -6.184 -6.133 1.00 0.00 H new ATOM 546 N LYS A 35 -2.945 -0.972 0.469 1.00 0.00 N ATOM 547 CA LYS A 35 -4.011 -0.889 1.418 1.00 0.00 C ATOM 548 C LYS A 35 -5.034 -1.922 1.167 1.00 0.00 C ATOM 549 O LYS A 35 -5.785 -1.872 0.219 1.00 0.00 O ATOM 550 CB LYS A 35 -4.630 0.511 1.466 1.00 0.00 C ATOM 551 CG LYS A 35 -3.629 1.655 1.585 1.00 0.00 C ATOM 552 CD LYS A 35 -2.780 1.565 2.842 1.00 0.00 C ATOM 553 CE LYS A 35 -1.733 2.665 2.843 1.00 0.00 C ATOM 554 NZ LYS A 35 -0.844 2.598 4.016 1.00 0.00 N1+ ATOM 0 H LYS A 35 -2.926 -0.193 -0.190 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.580 -1.080 2.401 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.224 0.660 0.564 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.316 0.559 2.311 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.978 1.654 0.711 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.166 2.604 1.582 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.413 1.654 3.725 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.295 0.590 2.894 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.136 2.594 1.934 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.230 3.635 2.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.148 3.370 3.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.408 2.693 4.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.347 1.684 4.023 1.00 0.00 H new ATOM 568 N VAL A 36 -5.050 -2.826 2.035 1.00 0.00 N ATOM 569 CA VAL A 36 -5.942 -3.909 1.981 1.00 0.00 C ATOM 570 C VAL A 36 -7.173 -3.583 2.795 1.00 0.00 C ATOM 571 O VAL A 36 -7.097 -3.146 3.947 1.00 0.00 O ATOM 572 CB VAL A 36 -5.246 -5.207 2.470 1.00 0.00 C ATOM 573 CG1 VAL A 36 -4.754 -5.092 3.907 1.00 0.00 C ATOM 574 CG2 VAL A 36 -6.122 -6.438 2.266 1.00 0.00 C ATOM 0 H VAL A 36 -4.423 -2.845 2.839 1.00 0.00 H new ATOM 0 HA VAL A 36 -6.253 -4.083 0.951 1.00 0.00 H new ATOM 0 HB VAL A 36 -4.362 -5.339 1.846 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -4.274 -6.025 4.203 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -4.036 -4.275 3.981 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -5.599 -4.893 4.566 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -5.595 -7.323 2.622 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -7.051 -6.320 2.824 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -6.348 -6.552 1.206 1.00 0.00 H new ATOM 584 N CYS A 37 -8.296 -3.718 2.167 1.00 0.00 N ATOM 585 CA CYS A 37 -9.508 -3.422 2.758 1.00 0.00 C ATOM 586 C CYS A 37 -9.944 -4.601 3.610 1.00 0.00 C ATOM 587 O CYS A 37 -9.838 -5.734 3.161 1.00 0.00 O ATOM 588 CB CYS A 37 -10.491 -3.157 1.658 1.00 0.00 C ATOM 589 SG CYS A 37 -12.135 -2.952 2.258 1.00 0.00 S ATOM 0 H CYS A 37 -8.370 -4.048 1.205 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.438 -2.547 3.404 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -10.191 -2.261 1.115 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -10.467 -3.983 0.947 1.00 0.00 H new ATOM 594 N PRO A 38 -10.454 -4.357 4.832 1.00 0.00 N ATOM 595 CA PRO A 38 -10.872 -5.429 5.739 1.00 0.00 C ATOM 596 C PRO A 38 -11.949 -6.326 5.128 1.00 0.00 C ATOM 597 O PRO A 38 -11.831 -7.554 5.133 1.00 0.00 O ATOM 598 CB PRO A 38 -11.426 -4.694 6.967 1.00 0.00 C ATOM 599 CG PRO A 38 -10.867 -3.314 6.891 1.00 0.00 C ATOM 600 CD PRO A 38 -10.648 -3.019 5.434 1.00 0.00 C ATOM 0 HA PRO A 38 -10.040 -6.094 5.972 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -12.516 -4.677 6.956 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.124 -5.189 7.890 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.554 -2.593 7.333 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.931 -3.244 7.445 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -11.503 -2.503 4.997 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.778 -2.381 5.281 1.00 0.00 H new ATOM 608 N MET A 39 -12.982 -5.711 4.573 1.00 0.00 N ATOM 609 CA MET A 39 -14.084 -6.451 4.027 1.00 0.00 C ATOM 610 C MET A 39 -13.786 -6.928 2.621 1.00 0.00 C ATOM 611 O MET A 39 -14.209 -8.007 2.224 1.00 0.00 O ATOM 612 CB MET A 39 -15.318 -5.583 3.949 1.00 0.00 C ATOM 613 CG MET A 39 -16.558 -6.376 3.603 1.00 0.00 C ATOM 614 SD MET A 39 -17.828 -5.415 2.746 1.00 0.00 S ATOM 615 CE MET A 39 -18.071 -4.050 3.863 1.00 0.00 C ATOM 0 H MET A 39 -13.070 -4.698 4.494 1.00 0.00 H new ATOM 0 HA MET A 39 -14.246 -7.303 4.687 1.00 0.00 H new ATOM 0 HB2 MET A 39 -15.466 -5.080 4.905 1.00 0.00 H new ATOM 0 HB3 MET A 39 -15.166 -4.806 3.200 1.00 0.00 H new ATOM 0 HG2 MET A 39 -16.273 -7.222 2.978 1.00 0.00 H new ATOM 0 HG3 MET A 39 -16.983 -6.785 4.519 1.00 0.00 H new ATOM 0 HE1 MET A 39 -18.854 -3.398 3.476 1.00 0.00 H new ATOM 0 HE2 MET A 39 -18.366 -4.429 4.842 1.00 0.00 H new ATOM 0 HE3 MET A 39 -17.143 -3.487 3.957 1.00 0.00 H new ATOM 625 N CYS A 40 -13.044 -6.142 1.866 1.00 0.00 N ATOM 626 CA CYS A 40 -12.885 -6.468 0.469 1.00 0.00 C ATOM 627 C CYS A 40 -11.734 -7.419 0.260 1.00 0.00 C ATOM 628 O CYS A 40 -11.729 -8.198 -0.683 1.00 0.00 O ATOM 629 CB CYS A 40 -12.712 -5.214 -0.351 1.00 0.00 C ATOM 630 SG CYS A 40 -14.134 -4.137 -0.484 1.00 0.00 S ATOM 0 H CYS A 40 -12.559 -5.303 2.184 1.00 0.00 H new ATOM 0 HA CYS A 40 -13.791 -6.971 0.132 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -11.889 -4.640 0.075 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -12.410 -5.505 -1.357 1.00 0.00 H new ATOM 635 N SER A 41 -10.766 -7.328 1.156 1.00 0.00 N ATOM 636 CA SER A 41 -9.561 -8.140 1.150 1.00 0.00 C ATOM 637 C SER A 41 -8.738 -7.885 -0.107 1.00 0.00 C ATOM 638 O SER A 41 -7.919 -8.702 -0.539 1.00 0.00 O ATOM 639 CB SER A 41 -9.907 -9.603 1.336 1.00 0.00 C ATOM 640 OG SER A 41 -10.603 -9.787 2.570 1.00 0.00 O ATOM 0 H SER A 41 -10.798 -6.666 1.932 1.00 0.00 H new ATOM 0 HA SER A 41 -8.935 -7.850 1.994 1.00 0.00 H new ATOM 0 HB2 SER A 41 -10.524 -9.948 0.506 1.00 0.00 H new ATOM 0 HB3 SER A 41 -8.998 -10.204 1.329 1.00 0.00 H new ATOM 0 HG SER A 41 -10.825 -10.735 2.682 1.00 0.00 H new ATOM 646 N GLU A 42 -8.921 -6.706 -0.639 1.00 0.00 N ATOM 647 CA GLU A 42 -8.288 -6.266 -1.765 1.00 0.00 C ATOM 648 C GLU A 42 -7.384 -5.200 -1.389 1.00 0.00 C ATOM 649 O GLU A 42 -7.710 -4.331 -0.576 1.00 0.00 O ATOM 650 CB GLU A 42 -9.282 -5.800 -2.777 1.00 0.00 C ATOM 651 CG GLU A 42 -9.963 -6.917 -3.499 1.00 0.00 C ATOM 652 CD GLU A 42 -10.943 -6.417 -4.515 1.00 0.00 C ATOM 653 OE1 GLU A 42 -10.520 -6.002 -5.612 1.00 0.00 O1- ATOM 654 OE2 GLU A 42 -12.156 -6.425 -4.239 1.00 0.00 O ATOM 0 H GLU A 42 -9.562 -6.018 -0.244 1.00 0.00 H new ATOM 0 HA GLU A 42 -7.723 -7.079 -2.221 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -10.034 -5.186 -2.281 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -8.778 -5.162 -3.503 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -9.215 -7.538 -3.992 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -10.480 -7.551 -2.779 1.00 0.00 H new ATOM 661 N GLN A 43 -6.275 -5.328 -1.919 1.00 0.00 N ATOM 662 CA GLN A 43 -5.173 -4.457 -1.734 1.00 0.00 C ATOM 663 C GLN A 43 -5.225 -3.375 -2.792 1.00 0.00 C ATOM 664 O GLN A 43 -5.321 -3.656 -4.001 1.00 0.00 O ATOM 665 CB GLN A 43 -3.924 -5.291 -1.902 1.00 0.00 C ATOM 666 CG GLN A 43 -3.825 -6.430 -0.907 1.00 0.00 C ATOM 667 CD GLN A 43 -2.540 -7.215 -1.030 1.00 0.00 C ATOM 668 OE1 GLN A 43 -2.464 -8.189 -1.764 1.00 0.00 O ATOM 669 NE2 GLN A 43 -1.529 -6.803 -0.340 1.00 0.00 N ATOM 0 H GLN A 43 -6.064 -6.099 -2.552 1.00 0.00 H new ATOM 0 HA GLN A 43 -5.188 -3.985 -0.752 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -3.901 -5.698 -2.913 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -3.050 -4.649 -1.797 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -3.904 -6.029 0.104 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -4.670 -7.103 -1.050 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -1.623 -5.987 0.264 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -0.637 -7.294 -0.399 1.00 0.00 H new ATOM 678 N PHE A 44 -5.185 -2.182 -2.342 1.00 0.00 N ATOM 679 CA PHE A 44 -5.216 -1.012 -3.163 1.00 0.00 C ATOM 680 C PHE A 44 -3.828 -0.462 -3.301 1.00 0.00 C ATOM 681 O PHE A 44 -3.045 -0.528 -2.360 1.00 0.00 O ATOM 682 CB PHE A 44 -6.159 0.040 -2.559 1.00 0.00 C ATOM 683 CG PHE A 44 -7.626 -0.288 -2.709 1.00 0.00 C ATOM 684 CD1 PHE A 44 -8.192 -1.366 -2.044 1.00 0.00 C ATOM 685 CD2 PHE A 44 -8.438 0.482 -3.523 1.00 0.00 C ATOM 686 CE1 PHE A 44 -9.525 -1.669 -2.193 1.00 0.00 C ATOM 687 CE2 PHE A 44 -9.775 0.186 -3.672 1.00 0.00 C ATOM 688 CZ PHE A 44 -10.316 -0.891 -3.010 1.00 0.00 C ATOM 0 H PHE A 44 -5.127 -1.972 -1.346 1.00 0.00 H new ATOM 0 HA PHE A 44 -5.593 -1.275 -4.151 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -5.929 0.153 -1.499 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -5.963 1.002 -3.032 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -7.577 -1.976 -1.400 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -8.018 1.327 -4.049 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -9.950 -2.514 -1.672 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -10.397 0.799 -4.308 1.00 0.00 H new ATOM 0 HZ PHE A 44 -11.363 -1.127 -3.131 1.00 0.00 H new ATOM 698 N PRO A 45 -3.495 0.082 -4.464 1.00 0.00 N ATOM 699 CA PRO A 45 -2.168 0.604 -4.720 1.00 0.00 C ATOM 700 C PRO A 45 -1.867 1.826 -3.854 1.00 0.00 C ATOM 701 O PRO A 45 -2.772 2.449 -3.315 1.00 0.00 O ATOM 702 CB PRO A 45 -2.221 1.015 -6.196 1.00 0.00 C ATOM 703 CG PRO A 45 -3.661 1.234 -6.484 1.00 0.00 C ATOM 704 CD PRO A 45 -4.397 0.258 -5.622 1.00 0.00 C ATOM 0 HA PRO A 45 -1.391 -0.126 -4.494 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -1.641 1.920 -6.374 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -1.804 0.238 -6.837 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -3.955 2.258 -6.255 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -3.879 1.068 -7.539 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -5.371 0.643 -5.319 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -4.574 -0.684 -6.141 1.00 0.00 H new ATOM 712 N PRO A 46 -0.589 2.206 -3.741 1.00 0.00 N ATOM 713 CA PRO A 46 -0.163 3.408 -2.979 1.00 0.00 C ATOM 714 C PRO A 46 -0.696 4.703 -3.606 1.00 0.00 C ATOM 715 O PRO A 46 -0.558 5.793 -3.057 1.00 0.00 O ATOM 716 CB PRO A 46 1.349 3.377 -3.106 1.00 0.00 C ATOM 717 CG PRO A 46 1.610 2.534 -4.313 1.00 0.00 C ATOM 718 CD PRO A 46 0.561 1.487 -4.302 1.00 0.00 C ATOM 0 HA PRO A 46 -0.532 3.393 -1.954 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.757 4.380 -3.228 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.813 2.950 -2.217 1.00 0.00 H new ATOM 0 HG2 PRO A 46 1.560 3.129 -5.225 1.00 0.00 H new ATOM 0 HG3 PRO A 46 2.606 2.092 -4.275 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.355 1.107 -5.303 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.845 0.632 -3.688 1.00 0.00 H new ATOM 726 N ASP A 47 -1.280 4.561 -4.779 1.00 0.00 N ATOM 727 CA ASP A 47 -1.907 5.652 -5.501 1.00 0.00 C ATOM 728 C ASP A 47 -3.275 5.956 -4.870 1.00 0.00 C ATOM 729 O ASP A 47 -3.937 6.950 -5.189 1.00 0.00 O ATOM 730 CB ASP A 47 -2.034 5.271 -6.979 1.00 0.00 C ATOM 731 CG ASP A 47 -2.629 6.357 -7.839 1.00 0.00 C ATOM 732 OD1 ASP A 47 -1.944 7.367 -8.106 1.00 0.00 O1- ATOM 733 OD2 ASP A 47 -3.785 6.205 -8.288 1.00 0.00 O ATOM 0 H ASP A 47 -1.333 3.667 -5.267 1.00 0.00 H new ATOM 0 HA ASP A 47 -1.299 6.555 -5.437 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -1.047 5.015 -7.365 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -2.651 4.376 -7.062 1.00 0.00 H new ATOM 738 N TYR A 48 -3.671 5.089 -3.961 1.00 0.00 N ATOM 739 CA TYR A 48 -4.837 5.241 -3.200 1.00 0.00 C ATOM 740 C TYR A 48 -4.495 5.887 -1.895 1.00 0.00 C ATOM 741 O TYR A 48 -3.760 5.333 -1.057 1.00 0.00 O ATOM 742 CB TYR A 48 -5.570 3.925 -2.993 1.00 0.00 C ATOM 743 CG TYR A 48 -6.808 3.834 -3.828 1.00 0.00 C ATOM 744 CD1 TYR A 48 -7.996 4.351 -3.357 1.00 0.00 C ATOM 745 CD2 TYR A 48 -6.793 3.261 -5.089 1.00 0.00 C ATOM 746 CE1 TYR A 48 -9.145 4.304 -4.105 1.00 0.00 C ATOM 747 CE2 TYR A 48 -7.942 3.206 -5.855 1.00 0.00 C ATOM 748 CZ TYR A 48 -9.117 3.733 -5.356 1.00 0.00 C ATOM 749 OH TYR A 48 -10.270 3.680 -6.111 1.00 0.00 O ATOM 0 H TYR A 48 -3.153 4.238 -3.744 1.00 0.00 H new ATOM 0 HA TYR A 48 -5.523 5.884 -3.751 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -4.905 3.097 -3.240 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -5.834 3.819 -1.941 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -8.023 4.803 -2.377 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -5.872 2.852 -5.478 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -10.065 4.713 -3.714 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -7.921 2.755 -6.836 1.00 0.00 H new ATOM 0 HH TYR A 48 -10.079 3.247 -6.969 1.00 0.00 H new ATOM 759 N ASP A 49 -4.975 7.071 -1.765 1.00 0.00 N ATOM 760 CA ASP A 49 -4.794 7.887 -0.626 1.00 0.00 C ATOM 761 C ASP A 49 -5.563 7.286 0.493 1.00 0.00 C ATOM 762 O ASP A 49 -6.594 6.648 0.277 1.00 0.00 O ATOM 763 CB ASP A 49 -5.350 9.279 -0.890 1.00 0.00 C ATOM 764 CG ASP A 49 -4.891 10.294 0.147 1.00 0.00 C ATOM 765 OD1 ASP A 49 -5.418 10.285 1.280 1.00 0.00 O1- ATOM 766 OD2 ASP A 49 -3.979 11.099 -0.148 1.00 0.00 O ATOM 0 H ASP A 49 -5.534 7.518 -2.491 1.00 0.00 H new ATOM 0 HA ASP A 49 -3.733 7.958 -0.389 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.038 9.610 -1.881 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -6.439 9.237 -0.896 1.00 0.00 H new ATOM 771 N GLN A 50 -5.109 7.523 1.653 1.00 0.00 N ATOM 772 CA GLN A 50 -5.729 7.020 2.839 1.00 0.00 C ATOM 773 C GLN A 50 -7.103 7.568 3.030 1.00 0.00 C ATOM 774 O GLN A 50 -7.984 6.843 3.400 1.00 0.00 O ATOM 775 CB GLN A 50 -4.855 7.232 4.066 1.00 0.00 C ATOM 776 CG GLN A 50 -3.778 6.176 4.189 1.00 0.00 C ATOM 777 CD GLN A 50 -4.283 4.853 4.780 1.00 0.00 C ATOM 778 OE1 GLN A 50 -5.583 4.593 4.717 1.00 0.00 O flip ATOM 779 NE2 GLN A 50 -3.506 4.101 5.371 1.00 0.00 N flip ATOM 0 H GLN A 50 -4.276 8.085 1.827 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.838 5.943 2.707 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -4.391 8.217 4.014 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -5.478 7.219 4.960 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -3.353 5.986 3.204 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -2.973 6.561 4.815 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.511 4.321 5.406 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.858 3.258 5.825 1.00 0.00 H new ATOM 788 N GLN A 51 -7.306 8.814 2.692 1.00 0.00 N ATOM 789 CA GLN A 51 -8.614 9.406 2.863 1.00 0.00 C ATOM 790 C GLN A 51 -9.572 8.837 1.823 1.00 0.00 C ATOM 791 O GLN A 51 -10.709 8.529 2.125 1.00 0.00 O ATOM 792 CB GLN A 51 -8.565 10.941 2.826 1.00 0.00 C ATOM 793 CG GLN A 51 -8.151 11.557 1.498 1.00 0.00 C ATOM 794 CD GLN A 51 -8.141 13.065 1.541 1.00 0.00 C ATOM 795 OE1 GLN A 51 -7.907 13.670 2.587 1.00 0.00 O ATOM 796 NE2 GLN A 51 -8.392 13.684 0.427 1.00 0.00 N ATOM 0 H GLN A 51 -6.596 9.434 2.302 1.00 0.00 H new ATOM 0 HA GLN A 51 -8.984 9.146 3.855 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -9.550 11.324 3.091 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -7.872 11.283 3.595 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -7.158 11.197 1.228 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -8.834 11.223 0.717 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -8.582 13.150 -0.421 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -8.399 14.704 0.401 1.00 0.00 H new ATOM 805 N VAL A 52 -9.052 8.610 0.632 1.00 0.00 N ATOM 806 CA VAL A 52 -9.810 8.046 -0.469 1.00 0.00 C ATOM 807 C VAL A 52 -10.178 6.595 -0.138 1.00 0.00 C ATOM 808 O VAL A 52 -11.316 6.163 -0.319 1.00 0.00 O ATOM 809 CB VAL A 52 -8.964 8.116 -1.768 1.00 0.00 C ATOM 810 CG1 VAL A 52 -9.640 7.446 -2.920 1.00 0.00 C ATOM 811 CG2 VAL A 52 -8.691 9.544 -2.138 1.00 0.00 C ATOM 0 H VAL A 52 -8.080 8.814 0.399 1.00 0.00 H new ATOM 0 HA VAL A 52 -10.728 8.614 -0.622 1.00 0.00 H new ATOM 0 HB VAL A 52 -8.031 7.592 -1.562 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -9.009 7.521 -3.806 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -9.808 6.396 -2.682 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -10.596 7.932 -3.113 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -8.097 9.576 -3.051 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -9.635 10.064 -2.301 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -8.143 10.031 -1.331 1.00 0.00 H new ATOM 821 N PHE A 53 -9.213 5.887 0.397 1.00 0.00 N ATOM 822 CA PHE A 53 -9.368 4.509 0.812 1.00 0.00 C ATOM 823 C PHE A 53 -10.344 4.402 1.979 1.00 0.00 C ATOM 824 O PHE A 53 -11.178 3.501 2.015 1.00 0.00 O ATOM 825 CB PHE A 53 -7.996 3.917 1.174 1.00 0.00 C ATOM 826 CG PHE A 53 -8.034 2.510 1.690 1.00 0.00 C ATOM 827 CD1 PHE A 53 -8.308 1.452 0.841 1.00 0.00 C ATOM 828 CD2 PHE A 53 -7.798 2.247 3.030 1.00 0.00 C ATOM 829 CE1 PHE A 53 -8.343 0.160 1.319 1.00 0.00 C ATOM 830 CE2 PHE A 53 -7.831 0.959 3.512 1.00 0.00 C ATOM 831 CZ PHE A 53 -8.103 -0.084 2.656 1.00 0.00 C ATOM 0 H PHE A 53 -8.277 6.258 0.561 1.00 0.00 H new ATOM 0 HA PHE A 53 -9.784 3.934 -0.015 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -7.358 3.948 0.291 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -7.529 4.552 1.927 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -8.496 1.641 -0.206 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.586 3.063 3.704 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.558 -0.659 0.649 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -7.644 0.767 4.558 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.129 -1.096 3.032 1.00 0.00 H new ATOM 841 N GLU A 54 -10.257 5.329 2.920 1.00 0.00 N ATOM 842 CA GLU A 54 -11.172 5.314 4.051 1.00 0.00 C ATOM 843 C GLU A 54 -12.602 5.602 3.603 1.00 0.00 C ATOM 844 O GLU A 54 -13.548 5.019 4.134 1.00 0.00 O ATOM 845 CB GLU A 54 -10.727 6.261 5.160 1.00 0.00 C ATOM 846 CG GLU A 54 -9.418 5.849 5.822 1.00 0.00 C ATOM 847 CD GLU A 54 -9.482 4.473 6.421 1.00 0.00 C ATOM 848 OE1 GLU A 54 -10.171 4.291 7.448 1.00 0.00 O1- ATOM 849 OE2 GLU A 54 -8.864 3.548 5.884 1.00 0.00 O ATOM 0 H GLU A 54 -9.576 6.088 2.925 1.00 0.00 H new ATOM 0 HA GLU A 54 -11.152 4.309 4.472 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -10.617 7.264 4.748 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -11.508 6.312 5.918 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -8.616 5.883 5.085 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -9.167 6.569 6.601 1.00 0.00 H new ATOM 856 N ARG A 55 -12.760 6.468 2.594 1.00 0.00 N ATOM 857 CA ARG A 55 -14.093 6.732 2.024 1.00 0.00 C ATOM 858 C ARG A 55 -14.657 5.465 1.423 1.00 0.00 C ATOM 859 O ARG A 55 -15.844 5.177 1.573 1.00 0.00 O ATOM 860 CB ARG A 55 -14.069 7.836 0.967 1.00 0.00 C ATOM 861 CG ARG A 55 -14.352 9.252 1.473 1.00 0.00 C ATOM 862 CD ARG A 55 -13.391 9.707 2.550 1.00 0.00 C ATOM 863 NE ARG A 55 -13.577 11.115 2.875 1.00 0.00 N ATOM 864 CZ ARG A 55 -12.917 11.790 3.814 1.00 0.00 C ATOM 865 NH1 ARG A 55 -12.070 11.164 4.629 1.00 0.00 N1+ ATOM 866 NH2 ARG A 55 -13.127 13.091 3.954 1.00 0.00 N ATOM 0 H ARG A 55 -11.999 6.990 2.160 1.00 0.00 H new ATOM 0 HA ARG A 55 -14.729 7.075 2.840 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -13.090 7.831 0.487 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -14.802 7.592 0.198 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -14.302 9.947 0.634 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -15.369 9.295 1.862 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -13.536 9.104 3.446 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -12.366 9.542 2.217 1.00 0.00 H new ATOM 0 HE ARG A 55 -14.274 11.629 2.336 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.922 10.159 4.537 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -11.569 11.690 5.345 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -13.791 13.569 3.345 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -12.625 13.614 4.671 1.00 0.00 H new ATOM 880 N HIS A 56 -13.783 4.711 0.759 1.00 0.00 N ATOM 881 CA HIS A 56 -14.114 3.410 0.210 1.00 0.00 C ATOM 882 C HIS A 56 -14.646 2.490 1.288 1.00 0.00 C ATOM 883 O HIS A 56 -15.759 2.011 1.186 1.00 0.00 O ATOM 884 CB HIS A 56 -12.883 2.782 -0.502 1.00 0.00 C ATOM 885 CG HIS A 56 -12.934 1.271 -0.707 1.00 0.00 C ATOM 886 ND1 HIS A 56 -13.726 0.629 -1.633 1.00 0.00 N ATOM 887 CD2 HIS A 56 -12.231 0.288 -0.071 1.00 0.00 C ATOM 888 CE1 HIS A 56 -13.490 -0.693 -1.529 1.00 0.00 C ATOM 889 NE2 HIS A 56 -12.585 -0.952 -0.588 1.00 0.00 N ATOM 0 H HIS A 56 -12.818 4.994 0.589 1.00 0.00 H new ATOM 0 HA HIS A 56 -14.900 3.545 -0.533 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.768 3.258 -1.476 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -11.991 3.021 0.077 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -14.375 1.075 -2.281 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -11.509 0.450 0.715 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -13.974 -1.447 -2.132 1.00 0.00 H new ATOM 897 N VAL A 57 -13.890 2.332 2.358 1.00 0.00 N ATOM 898 CA VAL A 57 -14.225 1.367 3.396 1.00 0.00 C ATOM 899 C VAL A 57 -15.556 1.736 4.012 1.00 0.00 C ATOM 900 O VAL A 57 -16.434 0.911 4.198 1.00 0.00 O ATOM 901 CB VAL A 57 -13.127 1.302 4.500 1.00 0.00 C ATOM 902 CG1 VAL A 57 -13.504 0.301 5.581 1.00 0.00 C ATOM 903 CG2 VAL A 57 -11.780 0.931 3.899 1.00 0.00 C ATOM 0 H VAL A 57 -13.036 2.860 2.534 1.00 0.00 H new ATOM 0 HA VAL A 57 -14.287 0.381 2.936 1.00 0.00 H new ATOM 0 HB VAL A 57 -13.050 2.291 4.951 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -12.722 0.274 6.340 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -14.446 0.600 6.041 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -13.614 -0.689 5.138 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -11.028 0.891 4.687 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -11.853 -0.044 3.417 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -11.492 1.680 3.161 1.00 0.00 H new ATOM 913 N GLN A 58 -15.724 2.996 4.218 1.00 0.00 N ATOM 914 CA GLN A 58 -16.898 3.522 4.831 1.00 0.00 C ATOM 915 C GLN A 58 -18.126 3.524 3.908 1.00 0.00 C ATOM 916 O GLN A 58 -19.254 3.613 4.384 1.00 0.00 O ATOM 917 CB GLN A 58 -16.602 4.894 5.376 1.00 0.00 C ATOM 918 CG GLN A 58 -15.641 4.870 6.553 1.00 0.00 C ATOM 919 CD GLN A 58 -16.186 4.098 7.738 1.00 0.00 C ATOM 920 OE1 GLN A 58 -15.994 2.803 7.746 1.00 0.00 O flip ATOM 921 NE2 GLN A 58 -16.814 4.663 8.620 1.00 0.00 N flip ATOM 0 H GLN A 58 -15.037 3.705 3.961 1.00 0.00 H new ATOM 0 HA GLN A 58 -17.169 2.856 5.651 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -16.181 5.511 4.582 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -17.535 5.365 5.685 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -14.698 4.425 6.237 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -15.424 5.893 6.860 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -16.946 5.674 8.585 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -17.206 4.124 9.392 1.00 0.00 H new ATOM 930 N THR A 59 -17.920 3.392 2.612 1.00 0.00 N ATOM 931 CA THR A 59 -19.026 3.405 1.711 1.00 0.00 C ATOM 932 C THR A 59 -19.599 1.993 1.556 1.00 0.00 C ATOM 933 O THR A 59 -20.797 1.833 1.518 1.00 0.00 O ATOM 934 CB THR A 59 -18.742 4.127 0.331 1.00 0.00 C ATOM 935 OG1 THR A 59 -19.962 4.319 -0.411 1.00 0.00 O ATOM 936 CG2 THR A 59 -17.778 3.352 -0.531 1.00 0.00 C ATOM 0 H THR A 59 -17.005 3.277 2.176 1.00 0.00 H new ATOM 0 HA THR A 59 -19.794 4.033 2.162 1.00 0.00 H new ATOM 0 HB THR A 59 -18.297 5.091 0.579 1.00 0.00 H new ATOM 0 HG1 THR A 59 -19.857 3.951 -1.313 1.00 0.00 H new ATOM 0 HG21 THR A 59 -17.615 3.887 -1.466 1.00 0.00 H new ATOM 0 HG22 THR A 59 -16.829 3.241 -0.006 1.00 0.00 H new ATOM 0 HG23 THR A 59 -18.192 2.367 -0.744 1.00 0.00 H new ATOM 944 N HIS A 60 -18.763 0.939 1.548 1.00 0.00 N ATOM 945 CA HIS A 60 -19.335 -0.402 1.516 1.00 0.00 C ATOM 946 C HIS A 60 -19.778 -0.863 2.899 1.00 0.00 C ATOM 947 O HIS A 60 -20.500 -1.854 3.042 1.00 0.00 O ATOM 948 CB HIS A 60 -18.514 -1.470 0.764 1.00 0.00 C ATOM 949 CG HIS A 60 -17.091 -1.682 1.134 1.00 0.00 C ATOM 950 ND1 HIS A 60 -16.107 -0.811 1.335 1.00 0.00 N flip ATOM 951 CD2 HIS A 60 -16.556 -2.912 1.370 1.00 0.00 C flip ATOM 952 CE1 HIS A 60 -14.972 -1.472 1.735 1.00 0.00 C flip ATOM 953 NE2 HIS A 60 -15.277 -2.746 1.713 1.00 0.00 N flip ATOM 0 H HIS A 60 -17.744 0.989 1.563 1.00 0.00 H new ATOM 0 HA HIS A 60 -20.225 -0.296 0.895 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -19.029 -2.423 0.882 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -18.544 -1.220 -0.297 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -16.184 0.198 1.211 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -17.075 -3.856 1.293 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -14.025 -1.033 2.011 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -14.629 -3.504 1.928 1.00 0.00 H new ATOM 961 N PHE A 61 -19.339 -0.125 3.910 1.00 0.00 N ATOM 962 CA PHE A 61 -19.856 -0.273 5.281 1.00 0.00 C ATOM 963 C PHE A 61 -21.178 0.476 5.375 1.00 0.00 C ATOM 964 O PHE A 61 -21.923 0.350 6.345 1.00 0.00 O ATOM 965 CB PHE A 61 -18.898 0.332 6.329 1.00 0.00 C ATOM 966 CG PHE A 61 -17.705 -0.502 6.731 1.00 0.00 C ATOM 967 CD1 PHE A 61 -17.192 -1.483 5.911 1.00 0.00 C ATOM 968 CD2 PHE A 61 -17.100 -0.281 7.952 1.00 0.00 C ATOM 969 CE1 PHE A 61 -16.098 -2.233 6.299 1.00 0.00 C ATOM 970 CE2 PHE A 61 -16.009 -1.020 8.349 1.00 0.00 C ATOM 971 CZ PHE A 61 -15.506 -2.001 7.521 1.00 0.00 C ATOM 0 H PHE A 61 -18.619 0.591 3.813 1.00 0.00 H new ATOM 0 HA PHE A 61 -19.968 -1.338 5.487 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -18.532 1.283 5.943 1.00 0.00 H new ATOM 0 HB3 PHE A 61 -19.475 0.553 7.227 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -17.651 -1.669 4.951 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -17.489 0.485 8.607 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -15.708 -2.999 5.646 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -15.548 -0.832 9.307 1.00 0.00 H new ATOM 0 HZ PHE A 61 -14.651 -2.585 7.829 1.00 0.00 H new ATOM 981 N ASP A 62 -21.423 1.295 4.378 1.00 0.00 N ATOM 982 CA ASP A 62 -22.648 2.064 4.272 1.00 0.00 C ATOM 983 C ASP A 62 -23.671 1.264 3.497 1.00 0.00 C ATOM 984 O ASP A 62 -24.642 0.732 4.056 1.00 0.00 O ATOM 985 CB ASP A 62 -22.346 3.400 3.574 1.00 0.00 C ATOM 986 CG ASP A 62 -23.517 4.317 3.457 1.00 0.00 C ATOM 987 OD1 ASP A 62 -23.853 4.990 4.448 1.00 0.00 O1- ATOM 988 OD2 ASP A 62 -24.097 4.417 2.373 1.00 0.00 O ATOM 0 H ASP A 62 -20.772 1.450 3.608 1.00 0.00 H new ATOM 0 HA ASP A 62 -23.052 2.275 5.262 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -21.554 3.911 4.122 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -21.961 3.194 2.575 1.00 0.00 H new ATOM 993 N GLN A 63 -23.394 1.149 2.236 1.00 0.00 N ATOM 994 CA GLN A 63 -24.148 0.392 1.266 1.00 0.00 C ATOM 995 C GLN A 63 -23.487 0.539 -0.099 1.00 0.00 C ATOM 996 O GLN A 63 -23.530 -0.370 -0.927 1.00 0.00 O ATOM 997 CB GLN A 63 -25.603 0.821 1.225 1.00 0.00 C ATOM 998 CG GLN A 63 -25.875 2.220 0.688 1.00 0.00 C ATOM 999 CD GLN A 63 -27.235 2.696 1.104 1.00 0.00 C ATOM 1000 OE1 GLN A 63 -28.065 1.780 1.453 1.00 0.00 O flip ATOM 1001 NE2 GLN A 63 -27.501 3.888 1.201 1.00 0.00 N flip ATOM 0 H GLN A 63 -22.583 1.609 1.822 1.00 0.00 H new ATOM 0 HA GLN A 63 -24.145 -0.658 1.557 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -26.154 0.106 0.614 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -26.008 0.757 2.235 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -25.115 2.910 1.056 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -25.803 2.217 -0.400 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -26.817 4.588 0.914 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -28.406 4.180 1.569 1.00 0.00 H new ATOM 1010 N ASN A 64 -22.880 1.706 -0.300 1.00 0.00 N ATOM 1011 CA ASN A 64 -22.111 2.052 -1.487 1.00 0.00 C ATOM 1012 C ASN A 64 -22.992 2.188 -2.713 1.00 0.00 C ATOM 1013 O ASN A 64 -23.067 1.282 -3.550 1.00 0.00 O ATOM 1014 CB ASN A 64 -20.906 1.098 -1.717 1.00 0.00 C ATOM 1015 CG ASN A 64 -20.018 1.478 -2.899 1.00 0.00 C ATOM 1016 OD1 ASN A 64 -19.833 2.756 -3.131 1.00 0.00 O flip ATOM 1017 ND2 ASN A 64 -19.440 0.609 -3.553 1.00 0.00 N flip ATOM 0 H ASN A 64 -22.913 2.461 0.385 1.00 0.00 H new ATOM 0 HA ASN A 64 -21.680 3.036 -1.304 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -20.297 1.077 -0.813 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -21.283 0.087 -1.872 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -19.604 -0.377 -3.349 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -18.797 0.875 -4.299 1.00 0.00 H new ATOM 1024 N VAL A 65 -23.734 3.309 -2.728 1.00 0.00 N ATOM 1025 CA VAL A 65 -24.617 3.767 -3.818 1.00 0.00 C ATOM 1026 C VAL A 65 -25.383 2.635 -4.532 1.00 0.00 C ATOM 1027 O VAL A 65 -25.447 2.576 -5.766 1.00 0.00 O ATOM 1028 CB VAL A 65 -23.877 4.714 -4.824 1.00 0.00 C ATOM 1029 CG1 VAL A 65 -23.419 5.979 -4.113 1.00 0.00 C ATOM 1030 CG2 VAL A 65 -22.684 4.034 -5.501 1.00 0.00 C ATOM 0 H VAL A 65 -23.735 3.955 -1.939 1.00 0.00 H new ATOM 0 HA VAL A 65 -25.389 4.359 -3.326 1.00 0.00 H new ATOM 0 HB VAL A 65 -24.591 4.969 -5.607 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -22.906 6.629 -4.822 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -24.284 6.500 -3.703 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -22.738 5.715 -3.304 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -22.208 4.734 -6.187 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -21.965 3.722 -4.744 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -23.029 3.161 -6.055 1.00 0.00 H new ATOM 1040 N LEU A 66 -26.026 1.796 -3.743 1.00 0.00 N ATOM 1041 CA LEU A 66 -26.703 0.601 -4.232 1.00 0.00 C ATOM 1042 C LEU A 66 -28.132 0.929 -4.706 1.00 0.00 C ATOM 1043 O LEU A 66 -28.845 0.062 -5.223 1.00 0.00 O ATOM 1044 CB LEU A 66 -26.724 -0.449 -3.099 1.00 0.00 C ATOM 1045 CG LEU A 66 -27.300 -1.833 -3.424 1.00 0.00 C ATOM 1046 CD1 LEU A 66 -26.434 -2.563 -4.441 1.00 0.00 C ATOM 1047 CD2 LEU A 66 -27.460 -2.657 -2.157 1.00 0.00 C ATOM 0 H LEU A 66 -26.096 1.922 -2.733 1.00 0.00 H new ATOM 0 HA LEU A 66 -26.165 0.202 -5.092 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -25.701 -0.585 -2.748 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -27.294 -0.035 -2.267 1.00 0.00 H new ATOM 0 HG LEU A 66 -28.286 -1.693 -3.867 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -26.867 -3.541 -4.652 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -26.385 -1.981 -5.362 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -25.429 -2.690 -4.039 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -27.870 -3.635 -2.408 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -26.488 -2.783 -1.680 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -28.137 -2.145 -1.473 1.00 0.00 H new ATOM 1059 N ASN A 67 -28.521 2.180 -4.542 1.00 0.00 N ATOM 1060 CA ASN A 67 -29.848 2.663 -4.891 1.00 0.00 C ATOM 1061 C ASN A 67 -30.956 1.988 -4.110 1.00 0.00 C ATOM 1062 O ASN A 67 -31.089 2.228 -2.914 1.00 0.00 O ATOM 1063 CB ASN A 67 -30.138 2.691 -6.397 1.00 0.00 C ATOM 1064 CG ASN A 67 -29.696 3.971 -7.073 1.00 0.00 C ATOM 1065 OD1 ASN A 67 -30.465 4.923 -7.156 1.00 0.00 O ATOM 1066 ND2 ASN A 67 -28.498 4.007 -7.580 1.00 0.00 N ATOM 0 H ASN A 67 -27.914 2.903 -4.156 1.00 0.00 H new ATOM 0 HA ASN A 67 -29.836 3.708 -4.580 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -29.637 1.847 -6.871 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -31.208 2.556 -6.556 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -28.174 4.844 -8.064 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -27.883 3.198 -7.494 1.00 0.00 H new ATOM 1073 N PHE A 68 -31.717 1.115 -4.744 1.00 0.00 N ATOM 1074 CA PHE A 68 -32.842 0.480 -4.084 1.00 0.00 C ATOM 1075 C PHE A 68 -32.999 -0.947 -4.563 1.00 0.00 C ATOM 1076 O PHE A 68 -33.898 -1.249 -5.366 1.00 0.00 O ATOM 1077 CB PHE A 68 -34.165 1.262 -4.303 1.00 0.00 C ATOM 1078 CG PHE A 68 -34.164 2.672 -3.774 1.00 0.00 C ATOM 1079 CD1 PHE A 68 -34.449 2.925 -2.444 1.00 0.00 C ATOM 1080 CD2 PHE A 68 -33.866 3.739 -4.606 1.00 0.00 C ATOM 1081 CE1 PHE A 68 -34.437 4.214 -1.954 1.00 0.00 C ATOM 1082 CE2 PHE A 68 -33.850 5.028 -4.121 1.00 0.00 C ATOM 1083 CZ PHE A 68 -34.136 5.267 -2.794 1.00 0.00 C ATOM 0 H PHE A 68 -31.577 0.830 -5.713 1.00 0.00 H new ATOM 0 HA PHE A 68 -32.631 0.482 -3.015 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -34.380 1.290 -5.371 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -34.978 0.712 -3.828 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -34.683 2.104 -1.782 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -33.644 3.558 -5.647 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -34.663 4.399 -0.914 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -33.614 5.851 -4.780 1.00 0.00 H new ATOM 0 HZ PHE A 68 -34.125 6.277 -2.412 1.00 0.00 H new ATOM 1093 N ASP A 69 -32.083 -1.798 -4.109 1.00 0.00 N ATOM 1094 CA ASP A 69 -32.046 -3.228 -4.456 1.00 0.00 C ATOM 1095 C ASP A 69 -32.043 -3.417 -5.959 1.00 0.00 C ATOM 1096 O ASP A 69 -33.087 -3.805 -6.537 1.00 0.00 O ATOM 1097 CB ASP A 69 -33.206 -4.022 -3.806 1.00 0.00 C ATOM 1098 CG ASP A 69 -33.058 -4.242 -2.316 1.00 0.00 C ATOM 1099 OD1 ASP A 69 -33.355 -3.325 -1.518 1.00 0.00 O ATOM 1100 OD2 ASP A 69 -32.698 -5.362 -1.904 1.00 0.00 O1- ATOM 1101 OXT ASP A 69 -31.016 -3.106 -6.593 1.00 0.00 O ATOM 0 H ASP A 69 -31.331 -1.516 -3.480 1.00 0.00 H new ATOM 0 HA ASP A 69 -31.117 -3.630 -4.051 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -34.141 -3.493 -3.991 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -33.286 -4.992 -4.298 1.00 0.00 H new TER 1106 ASP A 69 HETATM 1107 ZN ZN A 101 7.287 1.005 3.404 1.00 0.00 ZN HETATM 1108 ZN ZN A 102 -13.536 -2.232 0.620 1.00 0.00 ZN