USER MOD reduce.3.24.130724 H: found=0, std=0, add=397, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 396 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 44 SER OG : rot -69:sc= 0.571 USER MOD Set 1.2: A 47 THR OG1 : rot -95:sc= -0.878! USER MOD Set 2.1: A 17 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 33 ASN : amide:sc= 0.198 K(o=0.58,f=-7.1!) USER MOD Set 2.3: A 36 ASN : amide:sc= 0.386 K(o=0.58,f=-0.16) USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 22:sc= 0.698 USER MOD Single : A 9 SER OG : rot 25:sc= 0.686 USER MOD Single : A 11 TYR OH : rot 180:sc= -0.256 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 130:sc= -0.077 USER MOD Single : A 26 SER OG : rot -45:sc= 0.78! USER MOD Single : A 28 ASN : amide:sc= -0.135 X(o=-0.13,f=-0.19) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 160:sc= -3.03! USER MOD Single : A 31 TYR OH : rot 30:sc= -0.206 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -3.33! C(o=-3.3!,f=-9.1!) USER MOD Single : A 45 ASN :FLIP amide:sc= -8.51! C(o=-11!,f=-8.5!) USER MOD Single : A 49 THR OG1 : rot -76:sc= -4.71! USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -12.1! C(o=-12!,f=-17!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 7.030 17.960 -5.336 1.00 0.00 N ATOM 2 CA LEU A 1 7.245 16.725 -4.529 1.00 0.00 C ATOM 3 C LEU A 1 7.188 17.072 -3.040 1.00 0.00 C ATOM 4 O LEU A 1 8.023 17.793 -2.526 1.00 0.00 O ATOM 5 CB LEU A 1 8.612 16.124 -4.863 1.00 0.00 C ATOM 6 CG LEU A 1 8.446 15.042 -5.930 1.00 0.00 C ATOM 7 CD1 LEU A 1 9.579 15.154 -6.952 1.00 0.00 C ATOM 8 CD2 LEU A 1 8.492 13.662 -5.269 1.00 0.00 C ATOM 0 H1 LEU A 1 7.069 17.724 -6.348 1.00 0.00 H new ATOM 0 H2 LEU A 1 6.099 18.365 -5.110 1.00 0.00 H new ATOM 0 H3 LEU A 1 7.772 18.654 -5.113 1.00 0.00 H new ATOM 0 HA LEU A 1 6.466 16.000 -4.763 1.00 0.00 H new ATOM 0 HB2 LEU A 1 9.286 16.902 -5.221 1.00 0.00 H new ATOM 0 HB3 LEU A 1 9.063 15.699 -3.966 1.00 0.00 H new ATOM 0 HG LEU A 1 7.488 15.173 -6.433 1.00 0.00 H new ATOM 0 HD11 LEU A 1 9.460 14.382 -7.713 1.00 0.00 H new ATOM 0 HD12 LEU A 1 9.548 16.136 -7.424 1.00 0.00 H new ATOM 0 HD13 LEU A 1 10.537 15.023 -6.449 1.00 0.00 H new ATOM 0 HD21 LEU A 1 8.374 12.890 -6.030 1.00 0.00 H new ATOM 0 HD22 LEU A 1 9.450 13.531 -4.766 1.00 0.00 H new ATOM 0 HD23 LEU A 1 7.685 13.580 -4.541 1.00 0.00 H new ATOM 22 N ALA A 2 6.209 16.565 -2.344 1.00 0.00 N ATOM 23 CA ALA A 2 6.090 16.861 -0.889 1.00 0.00 C ATOM 24 C ALA A 2 4.854 16.153 -0.331 1.00 0.00 C ATOM 25 O ALA A 2 3.980 16.770 0.244 1.00 0.00 O ATOM 26 CB ALA A 2 5.949 18.371 -0.683 1.00 0.00 C ATOM 0 H ALA A 2 5.483 15.956 -2.722 1.00 0.00 H new ATOM 0 HA ALA A 2 6.981 16.508 -0.370 1.00 0.00 H new ATOM 0 HB1 ALA A 2 5.862 18.586 0.382 1.00 0.00 H new ATOM 0 HB2 ALA A 2 6.827 18.877 -1.085 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.057 18.727 -1.199 1.00 0.00 H new ATOM 32 N ALA A 3 4.772 14.863 -0.504 1.00 0.00 N ATOM 33 CA ALA A 3 3.590 14.117 0.010 1.00 0.00 C ATOM 34 C ALA A 3 4.021 12.721 0.462 1.00 0.00 C ATOM 35 O ALA A 3 5.165 12.337 0.323 1.00 0.00 O ATOM 36 CB ALA A 3 2.546 13.992 -1.102 1.00 0.00 C ATOM 0 H ALA A 3 5.472 14.293 -0.979 1.00 0.00 H new ATOM 0 HA ALA A 3 3.161 14.655 0.856 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.680 13.446 -0.728 1.00 0.00 H new ATOM 0 HB2 ALA A 3 2.237 14.986 -1.424 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.977 13.454 -1.947 1.00 0.00 H new ATOM 42 N VAL A 4 3.110 11.958 1.001 1.00 0.00 N ATOM 43 CA VAL A 4 3.462 10.585 1.462 1.00 0.00 C ATOM 44 C VAL A 4 2.760 9.557 0.570 1.00 0.00 C ATOM 45 O VAL A 4 1.556 9.400 0.618 1.00 0.00 O ATOM 46 CB VAL A 4 3.004 10.404 2.910 1.00 0.00 C ATOM 47 CG1 VAL A 4 3.954 11.153 3.847 1.00 0.00 C ATOM 48 CG2 VAL A 4 1.589 10.965 3.067 1.00 0.00 C ATOM 0 H VAL A 4 2.136 12.226 1.142 1.00 0.00 H new ATOM 0 HA VAL A 4 4.541 10.442 1.402 1.00 0.00 H new ATOM 0 HB VAL A 4 3.009 9.344 3.162 1.00 0.00 H new ATOM 0 HG11 VAL A 4 3.626 11.023 4.878 1.00 0.00 H new ATOM 0 HG12 VAL A 4 4.963 10.757 3.735 1.00 0.00 H new ATOM 0 HG13 VAL A 4 3.951 12.214 3.597 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.259 10.838 4.098 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.588 12.025 2.814 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.910 10.432 2.401 1.00 0.00 H new ATOM 58 N SER A 5 3.502 8.858 -0.245 1.00 0.00 N ATOM 59 CA SER A 5 2.875 7.843 -1.140 1.00 0.00 C ATOM 60 C SER A 5 3.916 6.782 -1.508 1.00 0.00 C ATOM 61 O SER A 5 5.103 6.987 -1.361 1.00 0.00 O ATOM 62 CB SER A 5 2.372 8.529 -2.410 1.00 0.00 C ATOM 63 OG SER A 5 1.096 9.104 -2.161 1.00 0.00 O ATOM 0 H SER A 5 4.515 8.945 -0.330 1.00 0.00 H new ATOM 0 HA SER A 5 2.037 7.369 -0.628 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.076 9.300 -2.723 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.306 7.808 -3.225 1.00 0.00 H new ATOM 0 HG SER A 5 0.984 9.247 -1.198 1.00 0.00 H new ATOM 69 N VAL A 6 3.479 5.647 -1.983 1.00 0.00 N ATOM 70 CA VAL A 6 4.447 4.577 -2.354 1.00 0.00 C ATOM 71 C VAL A 6 4.377 4.325 -3.866 1.00 0.00 C ATOM 72 O VAL A 6 3.791 5.091 -4.606 1.00 0.00 O ATOM 73 CB VAL A 6 4.105 3.295 -1.577 1.00 0.00 C ATOM 74 CG1 VAL A 6 3.038 2.484 -2.321 1.00 0.00 C ATOM 75 CG2 VAL A 6 5.367 2.445 -1.411 1.00 0.00 C ATOM 0 H VAL A 6 2.497 5.415 -2.130 1.00 0.00 H new ATOM 0 HA VAL A 6 5.461 4.886 -2.099 1.00 0.00 H new ATOM 0 HB VAL A 6 3.716 3.573 -0.598 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.809 1.580 -1.756 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.134 3.084 -2.429 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.411 2.210 -3.308 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.124 1.536 -0.860 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.759 2.180 -2.393 1.00 0.00 H new ATOM 0 HG23 VAL A 6 6.118 3.012 -0.862 1.00 0.00 H new ATOM 85 N ASP A 7 4.969 3.258 -4.328 1.00 0.00 N ATOM 86 CA ASP A 7 4.936 2.960 -5.788 1.00 0.00 C ATOM 87 C ASP A 7 4.191 1.645 -6.023 1.00 0.00 C ATOM 88 O ASP A 7 4.476 0.640 -5.403 1.00 0.00 O ATOM 89 CB ASP A 7 6.366 2.839 -6.319 1.00 0.00 C ATOM 90 CG ASP A 7 6.329 2.591 -7.828 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.276 2.226 -8.323 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.355 2.768 -8.463 1.00 0.00 O ATOM 0 H ASP A 7 5.474 2.580 -3.758 1.00 0.00 H new ATOM 0 HA ASP A 7 4.423 3.767 -6.311 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.924 3.750 -6.103 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.884 2.021 -5.818 1.00 0.00 H new ATOM 97 N CYS A 8 3.237 1.644 -6.913 1.00 0.00 N ATOM 98 CA CYS A 8 2.474 0.392 -7.183 1.00 0.00 C ATOM 99 C CYS A 8 2.031 0.371 -8.648 1.00 0.00 C ATOM 100 O CYS A 8 0.867 0.203 -8.952 1.00 0.00 O ATOM 101 CB CYS A 8 1.244 0.344 -6.274 1.00 0.00 C ATOM 102 SG CYS A 8 1.721 0.812 -4.592 1.00 0.00 S ATOM 0 H CYS A 8 2.953 2.454 -7.464 1.00 0.00 H new ATOM 0 HA CYS A 8 3.107 -0.473 -6.985 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.475 1.021 -6.647 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.815 -0.658 -6.277 1.00 0.00 H new ATOM 107 N SER A 9 2.952 0.536 -9.559 1.00 0.00 N ATOM 108 CA SER A 9 2.583 0.524 -11.003 1.00 0.00 C ATOM 109 C SER A 9 2.662 -0.907 -11.537 1.00 0.00 C ATOM 110 O SER A 9 2.672 -1.138 -12.730 1.00 0.00 O ATOM 111 CB SER A 9 3.549 1.419 -11.780 1.00 0.00 C ATOM 112 OG SER A 9 3.714 0.908 -13.095 1.00 0.00 O ATOM 0 H SER A 9 3.943 0.678 -9.365 1.00 0.00 H new ATOM 0 HA SER A 9 1.566 0.898 -11.125 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.165 2.438 -11.820 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.512 1.461 -11.271 1.00 0.00 H new ATOM 0 HG SER A 9 2.928 0.376 -13.340 1.00 0.00 H new ATOM 118 N GLU A 10 2.714 -1.867 -10.660 1.00 0.00 N ATOM 119 CA GLU A 10 2.791 -3.287 -11.110 1.00 0.00 C ATOM 120 C GLU A 10 1.786 -4.126 -10.314 1.00 0.00 C ATOM 121 O GLU A 10 1.935 -5.323 -10.173 1.00 0.00 O ATOM 122 CB GLU A 10 4.204 -3.821 -10.870 1.00 0.00 C ATOM 123 CG GLU A 10 5.218 -2.933 -11.590 1.00 0.00 C ATOM 124 CD GLU A 10 5.450 -1.658 -10.777 1.00 0.00 C ATOM 125 OE1 GLU A 10 5.761 -1.776 -9.603 1.00 0.00 O ATOM 126 OE2 GLU A 10 5.314 -0.586 -11.343 1.00 0.00 O ATOM 0 H GLU A 10 2.707 -1.732 -9.649 1.00 0.00 H new ATOM 0 HA GLU A 10 2.556 -3.347 -12.173 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.419 -3.843 -9.802 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.282 -4.846 -11.232 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.158 -3.469 -11.721 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.853 -2.680 -12.586 1.00 0.00 H new ATOM 133 N TYR A 11 0.770 -3.501 -9.787 1.00 0.00 N ATOM 134 CA TYR A 11 -0.238 -4.233 -8.997 1.00 0.00 C ATOM 135 C TYR A 11 -1.533 -4.347 -9.820 1.00 0.00 C ATOM 136 O TYR A 11 -1.725 -3.621 -10.775 1.00 0.00 O ATOM 137 CB TYR A 11 -0.464 -3.456 -7.697 1.00 0.00 C ATOM 138 CG TYR A 11 0.762 -3.615 -6.825 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.821 -2.707 -6.940 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.845 -4.671 -5.905 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.961 -2.851 -6.139 1.00 0.00 C ATOM 142 CE2 TYR A 11 1.986 -4.815 -5.102 1.00 0.00 C ATOM 143 CZ TYR A 11 3.043 -3.903 -5.219 1.00 0.00 C ATOM 144 OH TYR A 11 4.167 -4.045 -4.430 1.00 0.00 O ATOM 0 H TYR A 11 0.600 -2.499 -9.876 1.00 0.00 H new ATOM 0 HA TYR A 11 0.094 -5.243 -8.756 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.643 -2.402 -7.911 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.348 -3.830 -7.180 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.759 -1.894 -7.648 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.030 -5.374 -5.815 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.777 -2.150 -6.231 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.050 -5.628 -4.394 1.00 0.00 H new ATOM 0 HH TYR A 11 4.061 -4.825 -3.846 1.00 0.00 H new ATOM 154 N PRO A 12 -2.359 -5.286 -9.443 1.00 0.00 N ATOM 155 CA PRO A 12 -2.100 -6.150 -8.282 1.00 0.00 C ATOM 156 C PRO A 12 -1.053 -7.220 -8.602 1.00 0.00 C ATOM 157 O PRO A 12 -0.703 -7.450 -9.744 1.00 0.00 O ATOM 158 CB PRO A 12 -3.461 -6.788 -7.996 1.00 0.00 C ATOM 159 CG PRO A 12 -4.262 -6.714 -9.319 1.00 0.00 C ATOM 160 CD PRO A 12 -3.616 -5.593 -10.156 1.00 0.00 C ATOM 0 HA PRO A 12 -1.700 -5.597 -7.432 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.345 -7.821 -7.669 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.979 -6.257 -7.197 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.225 -7.666 -9.849 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.313 -6.498 -9.125 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.424 -5.919 -11.178 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.263 -4.718 -10.217 1.00 0.00 H new ATOM 168 N LYS A 13 -0.553 -7.872 -7.587 1.00 0.00 N ATOM 169 CA LYS A 13 0.474 -8.931 -7.791 1.00 0.00 C ATOM 170 C LYS A 13 -0.122 -10.287 -7.388 1.00 0.00 C ATOM 171 O LYS A 13 -0.901 -10.363 -6.459 1.00 0.00 O ATOM 172 CB LYS A 13 1.683 -8.623 -6.903 1.00 0.00 C ATOM 173 CG LYS A 13 2.947 -8.516 -7.759 1.00 0.00 C ATOM 174 CD LYS A 13 4.178 -8.722 -6.872 1.00 0.00 C ATOM 175 CE LYS A 13 5.440 -8.715 -7.735 1.00 0.00 C ATOM 176 NZ LYS A 13 6.389 -7.688 -7.217 1.00 0.00 N ATOM 0 H LYS A 13 -0.816 -7.713 -6.614 1.00 0.00 H new ATOM 0 HA LYS A 13 0.782 -8.962 -8.836 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.520 -7.691 -6.363 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.805 -9.407 -6.156 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.927 -9.263 -8.552 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.992 -7.540 -8.242 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.234 -7.933 -6.122 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.098 -9.667 -6.335 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.909 -9.699 -7.721 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.183 -8.499 -8.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.248 -7.682 -7.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.939 -6.751 -7.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.642 -7.914 -6.234 1.00 0.00 H new ATOM 190 N PRO A 14 0.261 -11.318 -8.101 1.00 0.00 N ATOM 191 CA PRO A 14 -0.225 -12.689 -7.840 1.00 0.00 C ATOM 192 C PRO A 14 0.502 -13.311 -6.644 1.00 0.00 C ATOM 193 O PRO A 14 0.439 -14.502 -6.415 1.00 0.00 O ATOM 194 CB PRO A 14 0.109 -13.436 -9.134 1.00 0.00 C ATOM 195 CG PRO A 14 1.247 -12.639 -9.814 1.00 0.00 C ATOM 196 CD PRO A 14 1.197 -11.214 -9.241 1.00 0.00 C ATOM 0 HA PRO A 14 -1.285 -12.724 -7.590 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.423 -14.458 -8.923 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.764 -13.498 -9.784 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.214 -13.101 -9.616 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.116 -12.625 -10.896 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.183 -10.879 -8.918 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.844 -10.498 -9.983 1.00 0.00 H new ATOM 204 N ALA A 15 1.190 -12.511 -5.883 1.00 0.00 N ATOM 205 CA ALA A 15 1.922 -13.043 -4.699 1.00 0.00 C ATOM 206 C ALA A 15 2.413 -11.872 -3.845 1.00 0.00 C ATOM 207 O ALA A 15 3.401 -11.236 -4.158 1.00 0.00 O ATOM 208 CB ALA A 15 3.120 -13.871 -5.170 1.00 0.00 C ATOM 0 H ALA A 15 1.279 -11.505 -6.029 1.00 0.00 H new ATOM 0 HA ALA A 15 1.257 -13.674 -4.109 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.656 -14.260 -4.304 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.770 -14.701 -5.784 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.789 -13.242 -5.758 1.00 0.00 H new ATOM 214 N CYS A 16 1.733 -11.579 -2.768 1.00 0.00 N ATOM 215 CA CYS A 16 2.167 -10.447 -1.902 1.00 0.00 C ATOM 216 C CYS A 16 3.322 -10.904 -1.014 1.00 0.00 C ATOM 217 O CYS A 16 3.318 -12.001 -0.491 1.00 0.00 O ATOM 218 CB CYS A 16 0.997 -9.985 -1.026 1.00 0.00 C ATOM 219 SG CYS A 16 -0.297 -9.282 -2.077 1.00 0.00 S ATOM 0 H CYS A 16 0.899 -12.074 -2.452 1.00 0.00 H new ATOM 0 HA CYS A 16 2.494 -9.617 -2.528 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.601 -10.825 -0.455 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.339 -9.243 -0.305 1.00 0.00 H new ATOM 224 N THR A 17 4.314 -10.073 -0.838 1.00 0.00 N ATOM 225 CA THR A 17 5.464 -10.465 0.020 1.00 0.00 C ATOM 226 C THR A 17 4.942 -10.853 1.401 1.00 0.00 C ATOM 227 O THR A 17 3.762 -11.074 1.588 1.00 0.00 O ATOM 228 CB THR A 17 6.432 -9.287 0.151 1.00 0.00 C ATOM 229 OG1 THR A 17 5.799 -8.234 0.864 1.00 0.00 O ATOM 230 CG2 THR A 17 6.831 -8.796 -1.241 1.00 0.00 C ATOM 0 H THR A 17 4.376 -9.142 -1.251 1.00 0.00 H new ATOM 0 HA THR A 17 5.987 -11.310 -0.428 1.00 0.00 H new ATOM 0 HB THR A 17 7.324 -9.606 0.690 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.418 -7.479 0.950 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.520 -7.957 -1.147 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.316 -9.605 -1.787 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.941 -8.475 -1.783 1.00 0.00 H new ATOM 238 N LEU A 18 5.803 -10.942 2.374 1.00 0.00 N ATOM 239 CA LEU A 18 5.333 -11.319 3.733 1.00 0.00 C ATOM 240 C LEU A 18 5.677 -10.211 4.729 1.00 0.00 C ATOM 241 O LEU A 18 5.058 -10.092 5.768 1.00 0.00 O ATOM 242 CB LEU A 18 6.006 -12.625 4.160 1.00 0.00 C ATOM 243 CG LEU A 18 5.260 -13.805 3.540 1.00 0.00 C ATOM 244 CD1 LEU A 18 6.239 -14.952 3.287 1.00 0.00 C ATOM 245 CD2 LEU A 18 4.164 -14.275 4.498 1.00 0.00 C ATOM 0 H LEU A 18 6.805 -10.771 2.288 1.00 0.00 H new ATOM 0 HA LEU A 18 4.252 -11.456 3.715 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.048 -12.631 3.841 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.004 -12.710 5.247 1.00 0.00 H new ATOM 0 HG LEU A 18 4.811 -13.495 2.596 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.707 -15.794 2.845 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.021 -14.619 2.605 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.688 -15.262 4.231 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.631 -15.117 4.056 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.614 -14.585 5.441 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.465 -13.459 4.680 1.00 0.00 H new ATOM 257 N GLU A 19 6.650 -9.393 4.423 1.00 0.00 N ATOM 258 CA GLU A 19 7.011 -8.292 5.360 1.00 0.00 C ATOM 259 C GLU A 19 5.727 -7.630 5.855 1.00 0.00 C ATOM 260 O GLU A 19 4.859 -7.285 5.079 1.00 0.00 O ATOM 261 CB GLU A 19 7.874 -7.261 4.629 1.00 0.00 C ATOM 262 CG GLU A 19 9.178 -7.923 4.183 1.00 0.00 C ATOM 263 CD GLU A 19 9.411 -7.644 2.698 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.675 -6.501 2.365 1.00 0.00 O ATOM 265 OE2 GLU A 19 9.319 -8.578 1.918 1.00 0.00 O ATOM 0 H GLU A 19 7.207 -9.440 3.570 1.00 0.00 H new ATOM 0 HA GLU A 19 7.572 -8.690 6.205 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.338 -6.867 3.765 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.087 -6.416 5.285 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.012 -7.540 4.771 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.131 -8.998 4.359 1.00 0.00 H new ATOM 272 N TYR A 20 5.586 -7.463 7.141 1.00 0.00 N ATOM 273 CA TYR A 20 4.341 -6.840 7.666 1.00 0.00 C ATOM 274 C TYR A 20 4.506 -5.324 7.749 1.00 0.00 C ATOM 275 O TYR A 20 4.742 -4.771 8.804 1.00 0.00 O ATOM 276 CB TYR A 20 4.024 -7.393 9.056 1.00 0.00 C ATOM 277 CG TYR A 20 2.671 -6.881 9.495 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.597 -6.876 8.593 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.489 -6.408 10.801 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.344 -6.399 8.997 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.235 -5.931 11.205 1.00 0.00 C ATOM 282 CZ TYR A 20 0.164 -5.926 10.302 1.00 0.00 C ATOM 283 OH TYR A 20 -1.071 -5.456 10.701 1.00 0.00 O ATOM 0 H TYR A 20 6.274 -7.729 7.846 1.00 0.00 H new ATOM 0 HA TYR A 20 3.521 -7.076 6.987 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.025 -8.483 9.036 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.791 -7.086 9.767 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.737 -7.240 7.586 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.315 -6.411 11.496 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.483 -6.396 8.302 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.094 -5.567 12.212 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.325 -5.881 11.546 1.00 0.00 H new ATOM 293 N ARG A 21 4.360 -4.647 6.645 1.00 0.00 N ATOM 294 CA ARG A 21 4.479 -3.164 6.657 1.00 0.00 C ATOM 295 C ARG A 21 3.090 -2.580 6.403 1.00 0.00 C ATOM 296 O ARG A 21 2.714 -2.348 5.273 1.00 0.00 O ATOM 297 CB ARG A 21 5.438 -2.711 5.552 1.00 0.00 C ATOM 298 CG ARG A 21 6.751 -3.491 5.659 1.00 0.00 C ATOM 299 CD ARG A 21 7.859 -2.721 4.938 1.00 0.00 C ATOM 300 NE ARG A 21 7.777 -1.277 5.296 1.00 0.00 N ATOM 301 CZ ARG A 21 8.554 -0.789 6.225 1.00 0.00 C ATOM 302 NH1 ARG A 21 8.352 -1.104 7.474 1.00 0.00 N ATOM 303 NH2 ARG A 21 9.533 0.012 5.903 1.00 0.00 N ATOM 0 H ARG A 21 4.163 -5.058 5.733 1.00 0.00 H new ATOM 0 HA ARG A 21 4.868 -2.823 7.616 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.985 -2.874 4.574 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.630 -1.642 5.640 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.016 -3.637 6.706 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.635 -4.481 5.219 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.834 -3.120 5.217 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.760 -2.845 3.860 1.00 0.00 H new ATOM 0 HE ARG A 21 7.114 -0.669 4.815 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.588 -1.731 7.725 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.958 -0.723 8.200 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.691 0.257 4.926 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.140 0.393 6.629 1.00 0.00 H new ATOM 317 N PRO A 22 2.356 -2.374 7.465 1.00 0.00 N ATOM 318 CA PRO A 22 0.985 -1.849 7.381 1.00 0.00 C ATOM 319 C PRO A 22 0.986 -0.401 6.914 1.00 0.00 C ATOM 320 O PRO A 22 1.402 0.488 7.624 1.00 0.00 O ATOM 321 CB PRO A 22 0.452 -1.984 8.812 1.00 0.00 C ATOM 322 CG PRO A 22 1.693 -2.076 9.726 1.00 0.00 C ATOM 323 CD PRO A 22 2.834 -2.612 8.842 1.00 0.00 C ATOM 0 HA PRO A 22 0.367 -2.384 6.659 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.166 -1.127 9.080 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.173 -2.872 8.913 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.946 -1.100 10.140 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.508 -2.741 10.569 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.770 -2.088 9.036 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.017 -3.671 9.024 1.00 0.00 H new ATOM 331 N LEU A 23 0.525 -0.155 5.716 1.00 0.00 N ATOM 332 CA LEU A 23 0.506 1.241 5.211 1.00 0.00 C ATOM 333 C LEU A 23 -0.922 1.776 5.279 1.00 0.00 C ATOM 334 O LEU A 23 -1.835 1.209 4.712 1.00 0.00 O ATOM 335 CB LEU A 23 0.996 1.271 3.763 1.00 0.00 C ATOM 336 CG LEU A 23 2.149 0.280 3.586 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.150 -0.241 2.154 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.478 0.981 3.869 1.00 0.00 C ATOM 0 H LEU A 23 0.164 -0.858 5.072 1.00 0.00 H new ATOM 0 HA LEU A 23 1.161 1.861 5.823 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.179 1.017 3.088 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.325 2.277 3.501 1.00 0.00 H new ATOM 0 HG LEU A 23 2.022 -0.550 4.281 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.970 -0.947 2.024 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.204 -0.742 1.948 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.277 0.593 1.464 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.297 0.273 3.742 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.606 1.812 3.175 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.480 1.358 4.892 1.00 0.00 H new ATOM 350 N CYS A 24 -1.123 2.866 5.965 1.00 0.00 N ATOM 351 CA CYS A 24 -2.493 3.435 6.062 1.00 0.00 C ATOM 352 C CYS A 24 -2.799 4.211 4.783 1.00 0.00 C ATOM 353 O CYS A 24 -2.026 5.036 4.347 1.00 0.00 O ATOM 354 CB CYS A 24 -2.571 4.388 7.270 1.00 0.00 C ATOM 355 SG CYS A 24 -3.931 5.575 7.068 1.00 0.00 S ATOM 0 H CYS A 24 -0.399 3.386 6.461 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.218 2.631 6.190 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.717 3.813 8.184 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.628 4.924 7.378 1.00 0.00 H new ATOM 360 N GLY A 25 -3.935 3.976 4.201 1.00 0.00 N ATOM 361 CA GLY A 25 -4.310 4.728 2.978 1.00 0.00 C ATOM 362 C GLY A 25 -4.619 6.168 3.394 1.00 0.00 C ATOM 363 O GLY A 25 -4.483 6.518 4.550 1.00 0.00 O ATOM 0 H GLY A 25 -4.623 3.294 4.520 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.498 4.706 2.251 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.178 4.273 2.500 1.00 0.00 H new ATOM 367 N SER A 26 -5.058 7.005 2.498 1.00 0.00 N ATOM 368 CA SER A 26 -5.386 8.394 2.925 1.00 0.00 C ATOM 369 C SER A 26 -6.858 8.443 3.346 1.00 0.00 C ATOM 370 O SER A 26 -7.392 9.490 3.656 1.00 0.00 O ATOM 371 CB SER A 26 -5.148 9.364 1.771 1.00 0.00 C ATOM 372 OG SER A 26 -5.690 10.633 2.107 1.00 0.00 O ATOM 0 H SER A 26 -5.202 6.796 1.510 1.00 0.00 H new ATOM 0 HA SER A 26 -4.749 8.682 3.761 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.080 9.453 1.570 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.614 8.986 0.861 1.00 0.00 H new ATOM 0 HG SER A 26 -6.582 10.515 2.496 1.00 0.00 H new ATOM 378 N ASP A 27 -7.518 7.312 3.360 1.00 0.00 N ATOM 379 CA ASP A 27 -8.952 7.284 3.761 1.00 0.00 C ATOM 380 C ASP A 27 -9.098 6.550 5.098 1.00 0.00 C ATOM 381 O ASP A 27 -10.194 6.310 5.561 1.00 0.00 O ATOM 382 CB ASP A 27 -9.769 6.561 2.687 1.00 0.00 C ATOM 383 CG ASP A 27 -9.507 5.055 2.766 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.439 4.636 2.352 1.00 0.00 O ATOM 385 OD2 ASP A 27 -10.380 4.346 3.242 1.00 0.00 O ATOM 0 H ASP A 27 -7.122 6.406 3.110 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.318 8.305 3.869 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.831 6.763 2.827 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.501 6.935 1.699 1.00 0.00 H new ATOM 390 N ASN A 28 -7.997 6.197 5.714 1.00 0.00 N ATOM 391 CA ASN A 28 -8.048 5.482 7.027 1.00 0.00 C ATOM 392 C ASN A 28 -8.230 3.975 6.803 1.00 0.00 C ATOM 393 O ASN A 28 -8.904 3.307 7.561 1.00 0.00 O ATOM 394 CB ASN A 28 -9.210 6.015 7.872 1.00 0.00 C ATOM 395 CG ASN A 28 -9.007 5.622 9.336 1.00 0.00 C ATOM 396 OD1 ASN A 28 -9.879 5.036 9.946 1.00 0.00 O ATOM 397 ND2 ASN A 28 -7.885 5.923 9.931 1.00 0.00 N ATOM 0 H ASN A 28 -7.057 6.375 5.360 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.109 5.656 7.553 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.270 7.100 7.782 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.154 5.612 7.505 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.741 5.666 10.908 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.152 6.415 9.419 1.00 0.00 H new ATOM 404 N LYS A 29 -7.626 3.430 5.780 1.00 0.00 N ATOM 405 CA LYS A 29 -7.760 1.963 5.529 1.00 0.00 C ATOM 406 C LYS A 29 -6.375 1.313 5.619 1.00 0.00 C ATOM 407 O LYS A 29 -5.534 1.499 4.763 1.00 0.00 O ATOM 408 CB LYS A 29 -8.357 1.722 4.141 1.00 0.00 C ATOM 409 CG LYS A 29 -9.540 0.757 4.260 1.00 0.00 C ATOM 410 CD LYS A 29 -9.225 -0.539 3.509 1.00 0.00 C ATOM 411 CE LYS A 29 -10.227 -1.621 3.918 1.00 0.00 C ATOM 412 NZ LYS A 29 -9.708 -2.958 3.511 1.00 0.00 N ATOM 0 H LYS A 29 -7.047 3.935 5.109 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.422 1.524 6.276 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.685 2.665 3.705 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.601 1.308 3.474 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.742 0.541 5.309 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.440 1.217 3.851 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.275 -0.370 2.433 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.209 -0.865 3.734 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.388 -1.594 4.996 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.192 -1.435 3.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.389 -3.694 3.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.576 -2.980 2.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.797 -3.134 3.980 1.00 0.00 H new ATOM 426 N THR A 30 -6.130 0.566 6.660 1.00 0.00 N ATOM 427 CA THR A 30 -4.793 -0.081 6.827 1.00 0.00 C ATOM 428 C THR A 30 -4.634 -1.263 5.863 1.00 0.00 C ATOM 429 O THR A 30 -5.547 -2.037 5.648 1.00 0.00 O ATOM 430 CB THR A 30 -4.662 -0.594 8.267 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.468 0.506 9.141 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.470 -1.553 8.375 1.00 0.00 C ATOM 0 H THR A 30 -6.799 0.374 7.406 1.00 0.00 H new ATOM 0 HA THR A 30 -4.020 0.656 6.610 1.00 0.00 H new ATOM 0 HB THR A 30 -5.572 -1.126 8.544 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.701 0.242 10.056 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.384 -1.913 9.400 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.622 -2.399 7.705 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.555 -1.030 8.096 1.00 0.00 H new ATOM 440 N TYR A 31 -3.463 -1.417 5.305 1.00 0.00 N ATOM 441 CA TYR A 31 -3.205 -2.559 4.381 1.00 0.00 C ATOM 442 C TYR A 31 -2.093 -3.413 4.987 1.00 0.00 C ATOM 443 O TYR A 31 -1.062 -2.908 5.380 1.00 0.00 O ATOM 444 CB TYR A 31 -2.792 -2.022 3.013 1.00 0.00 C ATOM 445 CG TYR A 31 -4.033 -1.577 2.270 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.584 -0.312 2.514 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.639 -2.435 1.344 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.737 0.095 1.831 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.792 -2.026 0.660 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.341 -0.762 0.905 1.00 0.00 C ATOM 451 OH TYR A 31 -7.477 -0.360 0.232 1.00 0.00 O ATOM 0 H TYR A 31 -2.668 -0.795 5.451 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.101 -3.165 4.251 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.101 -1.187 3.128 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.269 -2.793 2.447 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.119 0.350 3.230 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.218 -3.412 1.157 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.160 1.071 2.019 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.257 -2.687 -0.057 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.466 0.614 0.124 1.00 0.00 H new ATOM 461 N GLY A 32 -2.315 -4.699 5.100 1.00 0.00 N ATOM 462 CA GLY A 32 -1.301 -5.595 5.727 1.00 0.00 C ATOM 463 C GLY A 32 0.119 -5.177 5.353 1.00 0.00 C ATOM 464 O GLY A 32 0.927 -4.883 6.212 1.00 0.00 O ATOM 0 H GLY A 32 -3.163 -5.168 4.781 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.415 -5.573 6.811 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.475 -6.623 5.409 1.00 0.00 H new ATOM 468 N ASN A 33 0.445 -5.153 4.093 1.00 0.00 N ATOM 469 CA ASN A 33 1.832 -4.757 3.715 1.00 0.00 C ATOM 470 C ASN A 33 1.826 -3.931 2.435 1.00 0.00 C ATOM 471 O ASN A 33 0.813 -3.424 2.010 1.00 0.00 O ATOM 472 CB ASN A 33 2.707 -6.000 3.518 1.00 0.00 C ATOM 473 CG ASN A 33 2.098 -6.918 2.459 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.023 -6.661 1.954 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.753 -7.990 2.099 1.00 0.00 N ATOM 0 H ASN A 33 -0.176 -5.386 3.318 1.00 0.00 H new ATOM 0 HA ASN A 33 2.243 -4.153 4.524 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.711 -5.702 3.216 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.804 -6.537 4.461 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.362 -8.613 1.393 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.655 -8.203 2.524 1.00 0.00 H new ATOM 482 N LYS A 34 2.970 -3.784 1.838 1.00 0.00 N ATOM 483 CA LYS A 34 3.096 -2.990 0.598 1.00 0.00 C ATOM 484 C LYS A 34 2.251 -3.589 -0.533 1.00 0.00 C ATOM 485 O LYS A 34 1.679 -2.873 -1.326 1.00 0.00 O ATOM 486 CB LYS A 34 4.570 -3.009 0.206 1.00 0.00 C ATOM 487 CG LYS A 34 4.912 -4.341 -0.473 1.00 0.00 C ATOM 488 CD LYS A 34 6.395 -4.359 -0.848 1.00 0.00 C ATOM 489 CE LYS A 34 6.572 -3.764 -2.246 1.00 0.00 C ATOM 490 NZ LYS A 34 7.556 -2.646 -2.189 1.00 0.00 N ATOM 0 H LYS A 34 3.844 -4.193 2.169 1.00 0.00 H new ATOM 0 HA LYS A 34 2.739 -1.974 0.766 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.787 -2.181 -0.469 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.192 -2.871 1.090 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.686 -5.171 0.196 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.299 -4.474 -1.365 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.972 -3.787 -0.121 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.775 -5.380 -0.824 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.917 -4.532 -2.939 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.615 -3.402 -2.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.677 -2.241 -3.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.209 -1.911 -1.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.470 -3.005 -1.847 1.00 0.00 H new ATOM 504 N CYS A 35 2.190 -4.888 -0.634 1.00 0.00 N ATOM 505 CA CYS A 35 1.402 -5.508 -1.734 1.00 0.00 C ATOM 506 C CYS A 35 -0.093 -5.264 -1.525 1.00 0.00 C ATOM 507 O CYS A 35 -0.818 -5.003 -2.459 1.00 0.00 O ATOM 508 CB CYS A 35 1.670 -7.010 -1.770 1.00 0.00 C ATOM 509 SG CYS A 35 0.634 -7.773 -3.043 1.00 0.00 S ATOM 0 H CYS A 35 2.651 -5.545 -0.004 1.00 0.00 H new ATOM 0 HA CYS A 35 1.704 -5.056 -2.679 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.723 -7.198 -1.981 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.456 -7.453 -0.797 1.00 0.00 H new ATOM 514 N ASN A 36 -0.567 -5.352 -0.315 1.00 0.00 N ATOM 515 CA ASN A 36 -2.020 -5.121 -0.078 1.00 0.00 C ATOM 516 C ASN A 36 -2.318 -3.630 -0.229 1.00 0.00 C ATOM 517 O ASN A 36 -3.353 -3.234 -0.729 1.00 0.00 O ATOM 518 CB ASN A 36 -2.386 -5.579 1.336 1.00 0.00 C ATOM 519 CG ASN A 36 -2.703 -7.075 1.321 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.836 -7.467 1.125 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.742 -7.934 1.524 1.00 0.00 N ATOM 0 H ASN A 36 -0.017 -5.572 0.515 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.607 -5.687 -0.801 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.561 -5.378 2.020 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.246 -5.018 1.700 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.942 -8.934 1.518 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.791 -7.605 1.689 1.00 0.00 H new ATOM 528 N PHE A 37 -1.407 -2.803 0.195 1.00 0.00 N ATOM 529 CA PHE A 37 -1.602 -1.331 0.089 1.00 0.00 C ATOM 530 C PHE A 37 -1.526 -0.910 -1.350 1.00 0.00 C ATOM 531 O PHE A 37 -2.143 0.039 -1.791 1.00 0.00 O ATOM 532 CB PHE A 37 -0.483 -0.617 0.827 1.00 0.00 C ATOM 533 CG PHE A 37 -0.868 0.813 0.944 1.00 0.00 C ATOM 534 CD1 PHE A 37 -1.911 1.211 1.764 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.198 1.730 0.151 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.294 2.551 1.797 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.560 3.075 0.175 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.616 3.495 0.996 1.00 0.00 C ATOM 0 H PHE A 37 -0.523 -3.088 0.617 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.574 -1.079 0.514 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.333 -1.056 1.813 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.458 -0.718 0.287 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.426 0.485 2.376 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.608 1.401 -0.488 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.107 2.866 2.434 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.030 3.791 -0.436 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.909 4.534 1.015 1.00 0.00 H new ATOM 548 N CYS A 38 -0.738 -1.605 -2.065 1.00 0.00 N ATOM 549 CA CYS A 38 -0.546 -1.261 -3.491 1.00 0.00 C ATOM 550 C CYS A 38 -1.775 -1.686 -4.289 1.00 0.00 C ATOM 551 O CYS A 38 -2.382 -0.886 -4.959 1.00 0.00 O ATOM 552 CB CYS A 38 0.694 -1.964 -4.033 1.00 0.00 C ATOM 553 SG CYS A 38 2.151 -0.947 -3.699 1.00 0.00 S ATOM 0 H CYS A 38 -0.205 -2.409 -1.734 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.411 -0.184 -3.586 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.805 -2.943 -3.566 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.592 -2.132 -5.105 1.00 0.00 H new ATOM 558 N ASN A 39 -2.149 -2.937 -4.221 1.00 0.00 N ATOM 559 CA ASN A 39 -3.348 -3.399 -4.982 1.00 0.00 C ATOM 560 C ASN A 39 -4.442 -2.341 -4.876 1.00 0.00 C ATOM 561 O ASN A 39 -5.156 -2.077 -5.820 1.00 0.00 O ATOM 562 CB ASN A 39 -3.867 -4.712 -4.391 1.00 0.00 C ATOM 563 CG ASN A 39 -2.791 -5.791 -4.493 1.00 0.00 C ATOM 564 OD1 ASN A 39 -1.970 -5.765 -5.386 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.762 -6.750 -3.610 1.00 0.00 N ATOM 0 H ASN A 39 -1.678 -3.657 -3.673 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.074 -3.556 -6.025 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -4.149 -4.565 -3.348 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.764 -5.030 -4.922 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.050 -7.477 -3.670 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.452 -6.773 -2.859 1.00 0.00 H new ATOM 572 N ALA A 40 -4.565 -1.721 -3.736 1.00 0.00 N ATOM 573 CA ALA A 40 -5.598 -0.667 -3.579 1.00 0.00 C ATOM 574 C ALA A 40 -5.205 0.521 -4.457 1.00 0.00 C ATOM 575 O ALA A 40 -5.997 1.039 -5.219 1.00 0.00 O ATOM 576 CB ALA A 40 -5.661 -0.225 -2.115 1.00 0.00 C ATOM 0 H ALA A 40 -3.995 -1.900 -2.909 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.575 -1.048 -3.875 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.420 0.549 -2.001 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.917 -1.079 -1.488 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.691 0.170 -1.812 1.00 0.00 H new ATOM 582 N VAL A 41 -3.975 0.941 -4.358 1.00 0.00 N ATOM 583 CA VAL A 41 -3.493 2.084 -5.182 1.00 0.00 C ATOM 584 C VAL A 41 -3.786 1.823 -6.662 1.00 0.00 C ATOM 585 O VAL A 41 -4.423 2.609 -7.333 1.00 0.00 O ATOM 586 CB VAL A 41 -1.981 2.216 -5.006 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.453 3.305 -5.945 1.00 0.00 C ATOM 588 CG2 VAL A 41 -1.658 2.568 -3.548 1.00 0.00 C ATOM 0 H VAL A 41 -3.276 0.537 -3.735 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.000 2.995 -4.863 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.500 1.270 -5.252 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.374 3.401 -5.821 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.677 3.035 -6.977 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.931 4.255 -5.706 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.579 2.661 -3.427 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.135 3.513 -3.287 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.030 1.781 -2.893 1.00 0.00 H new ATOM 598 N VAL A 42 -3.290 0.733 -7.178 1.00 0.00 N ATOM 599 CA VAL A 42 -3.485 0.401 -8.605 1.00 0.00 C ATOM 600 C VAL A 42 -4.968 0.140 -8.909 1.00 0.00 C ATOM 601 O VAL A 42 -5.416 0.324 -10.024 1.00 0.00 O ATOM 602 CB VAL A 42 -2.655 -0.845 -8.913 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.888 -1.912 -7.843 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.056 -1.392 -10.273 1.00 0.00 C ATOM 0 H VAL A 42 -2.747 0.047 -6.653 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.166 1.237 -9.227 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.598 -0.578 -8.920 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.291 -2.795 -8.073 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.595 -1.520 -6.869 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.944 -2.183 -7.823 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.466 -2.281 -10.496 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.114 -1.652 -10.263 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.876 -0.636 -11.037 1.00 0.00 H new ATOM 614 N GLU A 43 -5.738 -0.275 -7.938 1.00 0.00 N ATOM 615 CA GLU A 43 -7.186 -0.524 -8.204 1.00 0.00 C ATOM 616 C GLU A 43 -7.975 0.749 -7.897 1.00 0.00 C ATOM 617 O GLU A 43 -9.187 0.774 -7.972 1.00 0.00 O ATOM 618 CB GLU A 43 -7.702 -1.669 -7.326 1.00 0.00 C ATOM 619 CG GLU A 43 -8.659 -2.543 -8.139 1.00 0.00 C ATOM 620 CD GLU A 43 -9.874 -2.904 -7.283 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.711 -3.679 -6.356 1.00 0.00 O ATOM 622 OE2 GLU A 43 -10.946 -2.397 -7.569 1.00 0.00 O ATOM 0 H GLU A 43 -5.431 -0.451 -6.981 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.315 -0.801 -9.250 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.867 -2.267 -6.962 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.213 -1.268 -6.450 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.978 -2.013 -9.037 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.150 -3.449 -8.467 1.00 0.00 H new ATOM 629 N SER A 44 -7.294 1.805 -7.543 1.00 0.00 N ATOM 630 CA SER A 44 -7.998 3.076 -7.221 1.00 0.00 C ATOM 631 C SER A 44 -7.424 4.211 -8.072 1.00 0.00 C ATOM 632 O SER A 44 -7.793 5.354 -7.915 1.00 0.00 O ATOM 633 CB SER A 44 -7.797 3.399 -5.742 1.00 0.00 C ATOM 634 OG SER A 44 -6.636 4.206 -5.592 1.00 0.00 O ATOM 0 H SER A 44 -6.278 1.841 -7.463 1.00 0.00 H new ATOM 0 HA SER A 44 -9.062 2.968 -7.434 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.670 3.921 -5.350 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.691 2.479 -5.168 1.00 0.00 H new ATOM 0 HG SER A 44 -5.839 3.673 -5.794 1.00 0.00 H new ATOM 640 N ASN A 45 -6.519 3.897 -8.963 1.00 0.00 N ATOM 641 CA ASN A 45 -5.900 4.942 -9.830 1.00 0.00 C ATOM 642 C ASN A 45 -5.169 5.976 -8.965 1.00 0.00 C ATOM 643 O ASN A 45 -4.838 7.055 -9.414 1.00 0.00 O ATOM 644 CB ASN A 45 -6.967 5.614 -10.716 1.00 0.00 C ATOM 645 CG ASN A 45 -7.649 6.774 -9.987 1.00 0.00 C ATOM 646 OD1 ASN A 45 -8.929 6.697 -9.733 1.00 0.00 O flip ATOM 647 ND2 ASN A 45 -7.021 7.757 -9.649 1.00 0.00 N flip ATOM 0 H ASN A 45 -6.179 2.949 -9.128 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.172 4.468 -10.488 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -6.503 5.980 -11.632 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.715 4.877 -11.010 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -6.022 7.817 -9.847 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.492 8.522 -9.167 1.00 0.00 H new ATOM 654 N GLY A 46 -4.892 5.641 -7.734 1.00 0.00 N ATOM 655 CA GLY A 46 -4.161 6.589 -6.843 1.00 0.00 C ATOM 656 C GLY A 46 -5.155 7.435 -6.055 1.00 0.00 C ATOM 657 O GLY A 46 -4.817 8.465 -5.507 1.00 0.00 O ATOM 0 H GLY A 46 -5.141 4.750 -7.305 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.519 6.035 -6.158 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.513 7.233 -7.437 1.00 0.00 H new ATOM 661 N THR A 47 -6.374 6.989 -5.968 1.00 0.00 N ATOM 662 CA THR A 47 -7.390 7.745 -5.184 1.00 0.00 C ATOM 663 C THR A 47 -7.257 7.343 -3.716 1.00 0.00 C ATOM 664 O THR A 47 -7.740 8.011 -2.824 1.00 0.00 O ATOM 665 CB THR A 47 -8.790 7.397 -5.685 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.938 5.985 -5.735 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.983 7.980 -7.080 1.00 0.00 C ATOM 0 H THR A 47 -6.713 6.132 -6.406 1.00 0.00 H new ATOM 0 HA THR A 47 -7.232 8.817 -5.298 1.00 0.00 H new ATOM 0 HB THR A 47 -9.536 7.814 -5.008 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.745 5.668 -6.642 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.981 7.734 -7.442 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.868 9.063 -7.041 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.238 7.560 -7.756 1.00 0.00 H new ATOM 675 N LEU A 48 -6.595 6.247 -3.471 1.00 0.00 N ATOM 676 CA LEU A 48 -6.401 5.765 -2.079 1.00 0.00 C ATOM 677 C LEU A 48 -5.272 6.564 -1.431 1.00 0.00 C ATOM 678 O LEU A 48 -5.477 7.341 -0.521 1.00 0.00 O ATOM 679 CB LEU A 48 -6.031 4.271 -2.134 1.00 0.00 C ATOM 680 CG LEU A 48 -5.208 3.869 -0.905 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.015 4.144 0.357 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.874 2.378 -0.982 1.00 0.00 C ATOM 0 H LEU A 48 -6.174 5.657 -4.189 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.310 5.896 -1.492 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.938 3.669 -2.183 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.463 4.066 -3.041 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.285 4.448 -0.879 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.431 3.859 1.232 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.255 5.206 0.411 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.938 3.565 0.332 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.289 2.091 -0.109 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.797 1.799 -1.007 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.298 2.180 -1.886 1.00 0.00 H new ATOM 694 N THR A 49 -4.083 6.355 -1.897 1.00 0.00 N ATOM 695 CA THR A 49 -2.915 7.062 -1.333 1.00 0.00 C ATOM 696 C THR A 49 -2.827 6.711 0.143 1.00 0.00 C ATOM 697 O THR A 49 -3.626 5.952 0.643 1.00 0.00 O ATOM 698 CB THR A 49 -3.090 8.567 -1.515 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.843 9.094 -0.435 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.817 8.845 -2.831 1.00 0.00 C ATOM 0 H THR A 49 -3.868 5.712 -2.659 1.00 0.00 H new ATOM 0 HA THR A 49 -1.998 6.763 -1.841 1.00 0.00 H new ATOM 0 HB THR A 49 -2.110 9.043 -1.537 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.790 8.874 -0.558 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.941 9.920 -2.958 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.233 8.446 -3.661 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.796 8.367 -2.814 1.00 0.00 H new ATOM 708 N LEU A 50 -1.855 7.210 0.843 1.00 0.00 N ATOM 709 CA LEU A 50 -1.734 6.857 2.266 1.00 0.00 C ATOM 710 C LEU A 50 -1.728 8.123 3.124 1.00 0.00 C ATOM 711 O LEU A 50 -1.569 9.225 2.638 1.00 0.00 O ATOM 712 CB LEU A 50 -0.464 6.007 2.401 1.00 0.00 C ATOM 713 CG LEU A 50 0.529 6.570 3.410 1.00 0.00 C ATOM 714 CD1 LEU A 50 1.168 5.395 4.115 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.601 7.382 2.679 1.00 0.00 C ATOM 0 H LEU A 50 -1.142 7.846 0.487 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.583 6.275 2.626 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.741 4.996 2.699 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.020 5.931 1.427 1.00 0.00 H new ATOM 0 HG LEU A 50 0.029 7.224 4.125 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.888 5.758 4.848 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.398 4.812 4.620 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.679 4.767 3.385 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.310 7.784 3.403 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.127 6.738 1.974 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.130 8.203 2.139 1.00 0.00 H new ATOM 727 N SER A 51 -1.916 7.956 4.403 1.00 0.00 N ATOM 728 CA SER A 51 -1.946 9.108 5.325 1.00 0.00 C ATOM 729 C SER A 51 -0.737 9.005 6.251 1.00 0.00 C ATOM 730 O SER A 51 -0.294 9.977 6.830 1.00 0.00 O ATOM 731 CB SER A 51 -3.240 9.050 6.146 1.00 0.00 C ATOM 732 OG SER A 51 -3.988 10.241 5.941 1.00 0.00 O ATOM 0 H SER A 51 -2.052 7.049 4.850 1.00 0.00 H new ATOM 0 HA SER A 51 -1.913 10.049 4.776 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.831 8.182 5.852 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.006 8.933 7.204 1.00 0.00 H new ATOM 0 HG SER A 51 -4.815 10.202 6.465 1.00 0.00 H new ATOM 738 N HIS A 52 -0.199 7.822 6.385 1.00 0.00 N ATOM 739 CA HIS A 52 0.990 7.635 7.265 1.00 0.00 C ATOM 740 C HIS A 52 1.433 6.170 7.228 1.00 0.00 C ATOM 741 O HIS A 52 0.620 5.266 7.199 1.00 0.00 O ATOM 742 CB HIS A 52 0.626 8.019 8.701 1.00 0.00 C ATOM 743 CG HIS A 52 -0.322 6.997 9.259 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.005 6.215 10.359 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.581 6.608 8.873 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.053 5.404 10.593 1.00 0.00 C ATOM 747 NE2 HIS A 52 -2.041 5.604 9.718 1.00 0.00 N ATOM 0 H HIS A 52 -0.532 6.976 5.922 1.00 0.00 H new ATOM 0 HA HIS A 52 1.804 8.268 6.912 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.525 8.072 9.315 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.167 9.008 8.721 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.863 6.248 10.893 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.131 7.019 8.039 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.090 4.679 11.392 1.00 0.00 H new ATOM 755 N PHE A 53 2.716 5.925 7.228 1.00 0.00 N ATOM 756 CA PHE A 53 3.204 4.517 7.195 1.00 0.00 C ATOM 757 C PHE A 53 2.879 3.831 8.521 1.00 0.00 C ATOM 758 O PHE A 53 3.370 4.209 9.566 1.00 0.00 O ATOM 759 CB PHE A 53 4.716 4.499 6.981 1.00 0.00 C ATOM 760 CG PHE A 53 5.028 4.820 5.541 1.00 0.00 C ATOM 761 CD1 PHE A 53 4.938 6.140 5.087 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.407 3.800 4.661 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.229 6.442 3.751 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.699 4.101 3.325 1.00 0.00 C ATOM 765 CZ PHE A 53 5.608 5.423 2.870 1.00 0.00 C ATOM 0 H PHE A 53 3.445 6.638 7.249 1.00 0.00 H new ATOM 0 HA PHE A 53 2.713 3.989 6.377 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.195 5.225 7.638 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.118 3.520 7.241 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.644 6.926 5.767 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.474 2.781 5.012 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.161 7.461 3.401 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.994 3.315 2.646 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.830 5.656 1.839 1.00 0.00 H new ATOM 775 N GLY A 54 2.053 2.827 8.484 1.00 0.00 N ATOM 776 CA GLY A 54 1.687 2.111 9.723 1.00 0.00 C ATOM 777 C GLY A 54 0.248 1.630 9.595 1.00 0.00 C ATOM 778 O GLY A 54 -0.403 1.836 8.589 1.00 0.00 O ATOM 0 H GLY A 54 1.613 2.471 7.635 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.356 1.266 9.884 1.00 0.00 H new ATOM 0 HA3 GLY A 54 1.791 2.769 10.586 1.00 0.00 H new ATOM 782 N LYS A 55 -0.255 1.003 10.607 1.00 0.00 N ATOM 783 CA LYS A 55 -1.666 0.515 10.556 1.00 0.00 C ATOM 784 C LYS A 55 -2.599 1.640 11.004 1.00 0.00 C ATOM 785 O LYS A 55 -2.776 1.882 12.181 1.00 0.00 O ATOM 786 CB LYS A 55 -1.868 -0.709 11.468 1.00 0.00 C ATOM 787 CG LYS A 55 -0.674 -0.897 12.410 1.00 0.00 C ATOM 788 CD LYS A 55 -1.018 -1.954 13.461 1.00 0.00 C ATOM 789 CE LYS A 55 -1.466 -3.241 12.766 1.00 0.00 C ATOM 790 NZ LYS A 55 -2.919 -3.462 13.018 1.00 0.00 N ATOM 0 H LYS A 55 0.243 0.802 11.474 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.892 0.217 9.532 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.780 -0.585 12.052 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.999 -1.603 10.858 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.205 -1.204 11.844 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.427 0.047 12.895 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.150 -2.152 14.090 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.809 -1.587 14.115 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -1.278 -3.173 11.694 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.889 -4.088 13.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -3.224 -4.337 12.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -3.085 -3.545 14.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -3.463 -2.659 12.643 1.00 0.00 H new ATOM 804 N CYS A 56 -3.193 2.331 10.068 1.00 0.00 N ATOM 805 CA CYS A 56 -4.116 3.446 10.423 1.00 0.00 C ATOM 806 C CYS A 56 -4.983 3.039 11.616 1.00 0.00 C ATOM 807 O CYS A 56 -5.978 2.369 11.399 1.00 0.00 O ATOM 808 CB CYS A 56 -5.018 3.758 9.227 1.00 0.00 C ATOM 809 SG CYS A 56 -4.907 5.521 8.835 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.637 3.406 12.728 1.00 0.00 O ATOM 0 H CYS A 56 -3.077 2.169 9.068 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.532 4.328 10.684 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -4.717 3.163 8.365 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.049 3.489 9.455 1.00 0.00 H new TER 815 CYS A 56