USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 491 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 49 THR OG1 : rot 91:sc= 0.711 USER MOD Set 1.2: A 50 HIS : no HD1:sc= 0.621 K(o=1.3,f=-0.77) USER MOD Set 2.1: A 35 GLN : amide:sc= 0.431 K(o=0.43,f=-3.1!) USER MOD Set 2.2: A 36 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 10 THR OG1 : rot -103:sc= 0.29 USER MOD Set 3.2: A 12 CYS SG : rot 180:sc= 0.266 USER MOD Single : A 1 LYS N :NH3+ -174:sc= 1.14 (180deg=1.12) USER MOD Single : A 1 LYS NZ :NH3+ 170:sc= 0.695 (180deg=0.622) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.0482 X(o=-0.048,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00228 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.8 K(o=-0.8,f=-0.18) USER MOD Single : A 24 TYR OH : rot 167:sc= 1.31 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 110:sc= 0.0954 USER MOD Single : A 38 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 40 TYR OH : rot 61:sc= 0.0169 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot -89:sc= 0.468 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.038) USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 14.755 31.423 33.436 1.00 0.00 N ATOM 2 CA LYS A 1 15.729 32.530 33.501 1.00 0.00 C ATOM 3 C LYS A 1 16.102 33.016 32.106 1.00 0.00 C ATOM 4 O LYS A 1 16.039 32.257 31.142 1.00 0.00 O ATOM 5 CB LYS A 1 16.992 32.135 34.284 1.00 0.00 C ATOM 6 CG LYS A 1 16.741 32.067 35.795 1.00 0.00 C ATOM 7 CD LYS A 1 18.044 31.898 36.593 1.00 0.00 C ATOM 8 CE LYS A 1 17.720 31.897 38.093 1.00 0.00 C ATOM 9 NZ LYS A 1 18.937 31.741 38.922 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 14.442 31.179 34.397 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.934 31.716 32.868 1.00 0.00 H new ATOM 0 H3 LYS A 1 15.202 30.593 32.997 1.00 0.00 H new ATOM 0 HA LYS A 1 15.246 33.348 34.036 1.00 0.00 H new ATOM 0 HB2 LYS A 1 17.347 31.166 33.933 1.00 0.00 H new ATOM 0 HB3 LYS A 1 17.783 32.857 34.081 1.00 0.00 H new ATOM 0 HG2 LYS A 1 16.234 32.976 36.119 1.00 0.00 H new ATOM 0 HG3 LYS A 1 16.073 31.234 36.013 1.00 0.00 H new ATOM 0 HD2 LYS A 1 18.537 30.967 36.315 1.00 0.00 H new ATOM 0 HD3 LYS A 1 18.736 32.707 36.359 1.00 0.00 H new ATOM 0 HE2 LYS A 1 17.219 32.828 38.356 1.00 0.00 H new ATOM 0 HE3 LYS A 1 17.025 31.087 38.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 18.702 31.914 39.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 19.308 30.775 38.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 19.658 32.424 38.613 1.00 0.00 H new ATOM 25 N GLU A 2 16.561 34.261 31.998 1.00 0.00 N ATOM 26 CA GLU A 2 17.172 34.836 30.792 1.00 0.00 C ATOM 27 C GLU A 2 18.549 35.423 31.155 1.00 0.00 C ATOM 28 O GLU A 2 18.697 36.017 32.231 1.00 0.00 O ATOM 29 CB GLU A 2 16.260 35.894 30.139 1.00 0.00 C ATOM 30 CG GLU A 2 14.775 35.506 29.966 1.00 0.00 C ATOM 31 CD GLU A 2 13.860 35.980 31.113 1.00 0.00 C ATOM 32 OE1 GLU A 2 12.670 36.298 30.861 1.00 0.00 O ATOM 33 OE2 GLU A 2 14.306 36.079 32.279 1.00 0.00 O1- ATOM 0 H GLU A 2 16.518 34.924 32.772 1.00 0.00 H new ATOM 0 HA GLU A 2 17.304 34.046 30.052 1.00 0.00 H new ATOM 0 HB2 GLU A 2 16.308 36.803 30.738 1.00 0.00 H new ATOM 0 HB3 GLU A 2 16.667 36.137 29.157 1.00 0.00 H new ATOM 0 HG2 GLU A 2 14.409 35.924 29.028 1.00 0.00 H new ATOM 0 HG3 GLU A 2 14.702 34.422 29.882 1.00 0.00 H new ATOM 40 N GLY A 3 19.574 35.233 30.320 1.00 0.00 N ATOM 41 CA GLY A 3 20.942 35.622 30.690 1.00 0.00 C ATOM 42 C GLY A 3 22.011 35.353 29.633 1.00 0.00 C ATOM 43 O GLY A 3 21.714 35.032 28.484 1.00 0.00 O ATOM 0 H GLY A 3 19.487 34.817 29.393 1.00 0.00 H new ATOM 0 HA2 GLY A 3 20.947 36.686 30.924 1.00 0.00 H new ATOM 0 HA3 GLY A 3 21.217 35.093 31.603 1.00 0.00 H new ATOM 47 N TYR A 4 23.276 35.498 30.038 1.00 0.00 N ATOM 48 CA TYR A 4 24.432 35.400 29.143 1.00 0.00 C ATOM 49 C TYR A 4 24.704 33.981 28.634 1.00 0.00 C ATOM 50 O TYR A 4 24.680 33.014 29.402 1.00 0.00 O ATOM 51 CB TYR A 4 25.718 35.840 29.872 1.00 0.00 C ATOM 52 CG TYR A 4 25.942 37.307 30.195 1.00 0.00 C ATOM 53 CD1 TYR A 4 25.045 38.319 29.799 1.00 0.00 C ATOM 54 CD2 TYR A 4 27.138 37.658 30.852 1.00 0.00 C ATOM 55 CE1 TYR A 4 25.350 39.671 30.050 1.00 0.00 C ATOM 56 CE2 TYR A 4 27.457 39.007 31.086 1.00 0.00 C ATOM 57 CZ TYR A 4 26.563 40.021 30.679 1.00 0.00 C ATOM 58 OH TYR A 4 26.850 41.332 30.896 1.00 0.00 O ATOM 0 H TYR A 4 23.529 35.689 31.008 1.00 0.00 H new ATOM 0 HA TYR A 4 24.182 36.044 28.300 1.00 0.00 H new ATOM 0 HB2 TYR A 4 25.762 35.290 30.812 1.00 0.00 H new ATOM 0 HB3 TYR A 4 26.563 35.508 29.269 1.00 0.00 H new ATOM 0 HD1 TYR A 4 24.122 38.058 29.302 1.00 0.00 H new ATOM 0 HD2 TYR A 4 27.816 36.883 31.179 1.00 0.00 H new ATOM 0 HE1 TYR A 4 24.652 40.443 29.760 1.00 0.00 H new ATOM 0 HE2 TYR A 4 28.384 39.267 31.576 1.00 0.00 H new ATOM 0 HH TYR A 4 27.721 41.407 31.339 1.00 0.00 H new ATOM 68 N LEU A 5 25.074 33.898 27.354 1.00 0.00 N ATOM 69 CA LEU A 5 25.711 32.724 26.774 1.00 0.00 C ATOM 70 C LEU A 5 27.164 32.747 27.295 1.00 0.00 C ATOM 71 O LEU A 5 28.013 33.463 26.758 1.00 0.00 O ATOM 72 CB LEU A 5 25.604 32.815 25.237 1.00 0.00 C ATOM 73 CG LEU A 5 26.315 31.673 24.488 1.00 0.00 C ATOM 74 CD1 LEU A 5 25.658 30.318 24.727 1.00 0.00 C ATOM 75 CD2 LEU A 5 26.313 31.902 22.979 1.00 0.00 C ATOM 0 H LEU A 5 24.936 34.657 26.686 1.00 0.00 H new ATOM 0 HA LEU A 5 25.245 31.779 27.053 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.551 32.818 24.957 1.00 0.00 H new ATOM 0 HB3 LEU A 5 26.024 33.766 24.910 1.00 0.00 H new ATOM 0 HG LEU A 5 27.332 31.670 24.881 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.199 29.549 24.176 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.681 30.085 25.792 1.00 0.00 H new ATOM 0 HD13 LEU A 5 24.624 30.350 24.385 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.824 31.075 22.485 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.285 31.960 22.621 1.00 0.00 H new ATOM 0 HD23 LEU A 5 26.829 32.835 22.752 1.00 0.00 H new ATOM 87 N VAL A 6 27.438 32.042 28.394 1.00 0.00 N ATOM 88 CA VAL A 6 28.704 32.142 29.148 1.00 0.00 C ATOM 89 C VAL A 6 29.479 30.820 29.145 1.00 0.00 C ATOM 90 O VAL A 6 28.923 29.754 29.411 1.00 0.00 O ATOM 91 CB VAL A 6 28.449 32.733 30.555 1.00 0.00 C ATOM 92 CG1 VAL A 6 27.574 31.850 31.448 1.00 0.00 C ATOM 93 CG2 VAL A 6 29.748 33.019 31.309 1.00 0.00 C ATOM 0 H VAL A 6 26.781 31.374 28.797 1.00 0.00 H new ATOM 0 HA VAL A 6 29.365 32.844 28.640 1.00 0.00 H new ATOM 0 HB VAL A 6 27.916 33.662 30.354 1.00 0.00 H new ATOM 0 HG11 VAL A 6 27.441 32.331 32.417 1.00 0.00 H new ATOM 0 HG12 VAL A 6 26.602 31.707 30.977 1.00 0.00 H new ATOM 0 HG13 VAL A 6 28.056 30.882 31.587 1.00 0.00 H new ATOM 0 HG21 VAL A 6 29.516 33.432 32.290 1.00 0.00 H new ATOM 0 HG22 VAL A 6 30.310 32.093 31.429 1.00 0.00 H new ATOM 0 HG23 VAL A 6 30.345 33.736 30.746 1.00 0.00 H new ATOM 103 N ASP A 7 30.773 30.890 28.829 1.00 0.00 N ATOM 104 CA ASP A 7 31.671 29.737 28.753 1.00 0.00 C ATOM 105 C ASP A 7 32.056 29.261 30.162 1.00 0.00 C ATOM 106 O ASP A 7 32.948 29.819 30.807 1.00 0.00 O ATOM 107 CB ASP A 7 32.905 30.116 27.914 1.00 0.00 C ATOM 108 CG ASP A 7 33.795 28.918 27.575 1.00 0.00 C ATOM 109 OD1 ASP A 7 34.894 29.132 27.007 1.00 0.00 O ATOM 110 OD2 ASP A 7 33.396 27.754 27.810 1.00 0.00 O1- ATOM 0 H ASP A 7 31.237 31.772 28.613 1.00 0.00 H new ATOM 0 HA ASP A 7 31.166 28.903 28.265 1.00 0.00 H new ATOM 0 HB2 ASP A 7 32.576 30.589 26.989 1.00 0.00 H new ATOM 0 HB3 ASP A 7 33.493 30.855 28.458 1.00 0.00 H new ATOM 115 N TYR A 8 31.362 28.236 30.660 1.00 0.00 N ATOM 116 CA TYR A 8 31.430 27.779 32.057 1.00 0.00 C ATOM 117 C TYR A 8 32.843 27.409 32.544 1.00 0.00 C ATOM 118 O TYR A 8 33.146 27.555 33.726 1.00 0.00 O ATOM 119 CB TYR A 8 30.428 26.627 32.283 1.00 0.00 C ATOM 120 CG TYR A 8 29.926 25.892 31.046 1.00 0.00 C ATOM 121 CD1 TYR A 8 28.764 26.338 30.381 1.00 0.00 C ATOM 122 CD2 TYR A 8 30.619 24.770 30.557 1.00 0.00 C ATOM 123 CE1 TYR A 8 28.300 25.667 29.232 1.00 0.00 C ATOM 124 CE2 TYR A 8 30.161 24.096 29.406 1.00 0.00 C ATOM 125 CZ TYR A 8 28.998 24.544 28.740 1.00 0.00 C ATOM 126 OH TYR A 8 28.546 23.894 27.632 1.00 0.00 O ATOM 0 H TYR A 8 30.720 27.684 30.092 1.00 0.00 H new ATOM 0 HA TYR A 8 31.149 28.634 32.672 1.00 0.00 H new ATOM 0 HB2 TYR A 8 30.895 25.897 32.944 1.00 0.00 H new ATOM 0 HB3 TYR A 8 29.564 27.029 32.812 1.00 0.00 H new ATOM 0 HD1 TYR A 8 28.228 27.198 30.754 1.00 0.00 H new ATOM 0 HD2 TYR A 8 31.506 24.423 31.066 1.00 0.00 H new ATOM 0 HE1 TYR A 8 27.410 26.013 28.728 1.00 0.00 H new ATOM 0 HE2 TYR A 8 30.699 23.237 29.033 1.00 0.00 H new ATOM 0 HH TYR A 8 29.142 23.144 27.427 1.00 0.00 H new ATOM 136 N HIS A 9 33.734 27.006 31.634 1.00 0.00 N ATOM 137 CA HIS A 9 35.137 26.689 31.885 1.00 0.00 C ATOM 138 C HIS A 9 36.044 27.906 32.172 1.00 0.00 C ATOM 139 O HIS A 9 37.204 27.719 32.539 1.00 0.00 O ATOM 140 CB HIS A 9 35.620 25.925 30.646 1.00 0.00 C ATOM 141 CG HIS A 9 34.913 24.619 30.347 1.00 0.00 C ATOM 142 ND1 HIS A 9 34.969 23.946 29.124 1.00 0.00 N ATOM 143 CD2 HIS A 9 34.146 23.887 31.206 1.00 0.00 C ATOM 144 CE1 HIS A 9 34.212 22.845 29.268 1.00 0.00 C ATOM 145 NE2 HIS A 9 33.712 22.779 30.513 1.00 0.00 N ATOM 0 H HIS A 9 33.480 26.887 30.653 1.00 0.00 H new ATOM 0 HA HIS A 9 35.205 26.104 32.802 1.00 0.00 H new ATOM 0 HB2 HIS A 9 35.515 26.577 29.779 1.00 0.00 H new ATOM 0 HB3 HIS A 9 36.684 25.719 30.764 1.00 0.00 H new ATOM 0 HD2 HIS A 9 33.922 24.130 32.234 1.00 0.00 H new ATOM 0 HE1 HIS A 9 34.031 22.116 28.492 1.00 0.00 H new ATOM 0 HE2 HIS A 9 33.115 22.038 30.881 1.00 0.00 H new ATOM 153 N THR A 10 35.554 29.147 32.036 1.00 0.00 N ATOM 154 CA THR A 10 36.332 30.380 32.317 1.00 0.00 C ATOM 155 C THR A 10 35.496 31.558 32.856 1.00 0.00 C ATOM 156 O THR A 10 36.037 32.427 33.539 1.00 0.00 O ATOM 157 CB THR A 10 37.160 30.777 31.075 1.00 0.00 C ATOM 158 OG1 THR A 10 37.923 31.941 31.306 1.00 0.00 O ATOM 159 CG2 THR A 10 36.311 31.044 29.830 1.00 0.00 C ATOM 0 H THR A 10 34.600 29.333 31.726 1.00 0.00 H new ATOM 0 HA THR A 10 37.007 30.137 33.137 1.00 0.00 H new ATOM 0 HB THR A 10 37.800 29.913 30.895 1.00 0.00 H new ATOM 0 HG1 THR A 10 37.493 32.706 30.869 1.00 0.00 H new ATOM 0 HG21 THR A 10 36.961 31.317 28.998 1.00 0.00 H new ATOM 0 HG22 THR A 10 35.750 30.145 29.572 1.00 0.00 H new ATOM 0 HG23 THR A 10 35.617 31.860 30.031 1.00 0.00 H new ATOM 167 N GLY A 11 34.176 31.580 32.636 1.00 0.00 N ATOM 168 CA GLY A 11 33.262 32.648 33.079 1.00 0.00 C ATOM 169 C GLY A 11 33.104 33.813 32.093 1.00 0.00 C ATOM 170 O GLY A 11 32.337 34.743 32.350 1.00 0.00 O ATOM 0 H GLY A 11 33.697 30.835 32.130 1.00 0.00 H new ATOM 0 HA2 GLY A 11 32.280 32.212 33.264 1.00 0.00 H new ATOM 0 HA3 GLY A 11 33.621 33.042 34.030 1.00 0.00 H new ATOM 174 N CYS A 12 33.816 33.779 30.963 1.00 0.00 N ATOM 175 CA CYS A 12 33.723 34.789 29.910 1.00 0.00 C ATOM 176 C CYS A 12 32.451 34.599 29.066 1.00 0.00 C ATOM 177 O CYS A 12 32.065 33.468 28.762 1.00 0.00 O ATOM 178 CB CYS A 12 34.972 34.739 29.020 1.00 0.00 C ATOM 179 SG CYS A 12 36.590 34.825 29.846 1.00 0.00 S ATOM 0 H CYS A 12 34.483 33.037 30.753 1.00 0.00 H new ATOM 0 HA CYS A 12 33.664 35.769 30.383 1.00 0.00 H new ATOM 0 HB2 CYS A 12 34.937 33.816 28.442 1.00 0.00 H new ATOM 0 HB3 CYS A 12 34.912 35.563 28.309 1.00 0.00 H new ATOM 0 HG CYS A 12 37.535 34.768 28.955 1.00 0.00 H new ATOM 184 N LYS A 13 31.802 35.699 28.665 1.00 0.00 N ATOM 185 CA LYS A 13 30.611 35.666 27.793 1.00 0.00 C ATOM 186 C LYS A 13 30.961 35.638 26.302 1.00 0.00 C ATOM 187 O LYS A 13 31.922 36.278 25.876 1.00 0.00 O ATOM 188 CB LYS A 13 29.553 36.708 28.185 1.00 0.00 C ATOM 189 CG LYS A 13 29.863 38.166 27.840 1.00 0.00 C ATOM 190 CD LYS A 13 31.123 38.687 28.531 1.00 0.00 C ATOM 191 CE LYS A 13 31.160 40.192 28.365 1.00 0.00 C ATOM 192 NZ LYS A 13 32.289 40.801 29.105 1.00 0.00 N1+ ATOM 0 H LYS A 13 32.085 36.641 28.934 1.00 0.00 H new ATOM 0 HA LYS A 13 30.125 34.707 27.972 1.00 0.00 H new ATOM 0 HB2 LYS A 13 28.614 36.437 27.703 1.00 0.00 H new ATOM 0 HB3 LYS A 13 29.391 36.640 29.261 1.00 0.00 H new ATOM 0 HG2 LYS A 13 29.981 38.261 26.761 1.00 0.00 H new ATOM 0 HG3 LYS A 13 29.015 38.789 28.124 1.00 0.00 H new ATOM 0 HD2 LYS A 13 31.116 38.420 29.588 1.00 0.00 H new ATOM 0 HD3 LYS A 13 32.013 38.233 28.094 1.00 0.00 H new ATOM 0 HE2 LYS A 13 31.244 40.439 27.307 1.00 0.00 H new ATOM 0 HE3 LYS A 13 30.222 40.619 28.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 32.279 41.832 28.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 32.195 40.587 30.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 33.186 40.412 28.751 1.00 0.00 H new ATOM 206 N TYR A 14 30.179 34.909 25.508 1.00 0.00 N ATOM 207 CA TYR A 14 30.285 34.890 24.044 1.00 0.00 C ATOM 208 C TYR A 14 29.782 36.229 23.463 1.00 0.00 C ATOM 209 O TYR A 14 28.619 36.603 23.631 1.00 0.00 O ATOM 210 CB TYR A 14 29.520 33.680 23.494 1.00 0.00 C ATOM 211 CG TYR A 14 30.268 32.357 23.621 1.00 0.00 C ATOM 212 CD1 TYR A 14 31.127 31.950 22.582 1.00 0.00 C ATOM 213 CD2 TYR A 14 30.119 31.531 24.756 1.00 0.00 C ATOM 214 CE1 TYR A 14 31.815 30.726 22.666 1.00 0.00 C ATOM 215 CE2 TYR A 14 30.780 30.287 24.826 1.00 0.00 C ATOM 216 CZ TYR A 14 31.630 29.873 23.774 1.00 0.00 C ATOM 217 OH TYR A 14 32.272 28.671 23.824 1.00 0.00 O ATOM 0 H TYR A 14 29.440 34.304 25.867 1.00 0.00 H new ATOM 0 HA TYR A 14 31.326 34.784 23.739 1.00 0.00 H new ATOM 0 HB2 TYR A 14 28.568 33.598 24.018 1.00 0.00 H new ATOM 0 HB3 TYR A 14 29.292 33.856 22.443 1.00 0.00 H new ATOM 0 HD1 TYR A 14 31.258 32.581 21.716 1.00 0.00 H new ATOM 0 HD2 TYR A 14 29.495 31.854 25.576 1.00 0.00 H new ATOM 0 HE1 TYR A 14 32.491 30.437 21.875 1.00 0.00 H new ATOM 0 HE2 TYR A 14 30.637 29.649 25.685 1.00 0.00 H new ATOM 0 HH TYR A 14 32.036 28.208 24.655 1.00 0.00 H new ATOM 227 N THR A 15 30.679 36.976 22.816 1.00 0.00 N ATOM 228 CA THR A 15 30.442 38.346 22.316 1.00 0.00 C ATOM 229 C THR A 15 29.575 38.408 21.051 1.00 0.00 C ATOM 230 O THR A 15 29.385 37.410 20.351 1.00 0.00 O ATOM 231 CB THR A 15 31.779 39.062 22.044 1.00 0.00 C ATOM 232 OG1 THR A 15 32.615 38.285 21.212 1.00 0.00 O ATOM 233 CG2 THR A 15 32.542 39.347 23.336 1.00 0.00 C ATOM 0 H THR A 15 31.621 36.641 22.616 1.00 0.00 H new ATOM 0 HA THR A 15 29.888 38.851 23.108 1.00 0.00 H new ATOM 0 HB THR A 15 31.525 40.001 21.553 1.00 0.00 H new ATOM 0 HG1 THR A 15 33.456 38.764 21.054 1.00 0.00 H new ATOM 0 HG21 THR A 15 33.479 39.852 23.101 1.00 0.00 H new ATOM 0 HG22 THR A 15 31.938 39.984 23.982 1.00 0.00 H new ATOM 0 HG23 THR A 15 32.754 38.408 23.848 1.00 0.00 H new ATOM 241 N CYS A 16 29.082 39.610 20.739 1.00 0.00 N ATOM 242 CA CYS A 16 28.428 39.961 19.477 1.00 0.00 C ATOM 243 C CYS A 16 29.175 41.100 18.754 1.00 0.00 C ATOM 244 O CYS A 16 29.598 42.087 19.369 1.00 0.00 O ATOM 245 CB CYS A 16 26.968 40.370 19.719 1.00 0.00 C ATOM 246 SG CYS A 16 25.851 39.070 20.302 1.00 0.00 S ATOM 0 H CYS A 16 29.130 40.397 21.386 1.00 0.00 H new ATOM 0 HA CYS A 16 28.451 39.076 18.840 1.00 0.00 H new ATOM 0 HB2 CYS A 16 26.957 41.181 20.447 1.00 0.00 H new ATOM 0 HB3 CYS A 16 26.568 40.772 18.788 1.00 0.00 H new ATOM 251 N ALA A 17 29.261 41.007 17.428 1.00 0.00 N ATOM 252 CA ALA A 17 29.732 42.076 16.547 1.00 0.00 C ATOM 253 C ALA A 17 28.680 43.185 16.319 1.00 0.00 C ATOM 254 O ALA A 17 29.044 44.299 15.930 1.00 0.00 O ATOM 255 CB ALA A 17 30.163 41.433 15.225 1.00 0.00 C ATOM 0 H ALA A 17 28.997 40.162 16.922 1.00 0.00 H new ATOM 0 HA ALA A 17 30.573 42.581 17.023 1.00 0.00 H new ATOM 0 HB1 ALA A 17 30.520 42.206 14.544 1.00 0.00 H new ATOM 0 HB2 ALA A 17 30.963 40.716 15.413 1.00 0.00 H new ATOM 0 HB3 ALA A 17 29.313 40.919 14.776 1.00 0.00 H new ATOM 261 N LYS A 18 27.394 42.917 16.604 1.00 0.00 N ATOM 262 CA LYS A 18 26.282 43.890 16.581 1.00 0.00 C ATOM 263 C LYS A 18 25.277 43.682 17.718 1.00 0.00 C ATOM 264 O LYS A 18 24.987 42.551 18.095 1.00 0.00 O ATOM 265 CB LYS A 18 25.534 43.818 15.242 1.00 0.00 C ATOM 266 CG LYS A 18 26.259 44.570 14.118 1.00 0.00 C ATOM 267 CD LYS A 18 25.406 44.663 12.841 1.00 0.00 C ATOM 268 CE LYS A 18 24.018 45.293 13.044 1.00 0.00 C ATOM 269 NZ LYS A 18 24.085 46.638 13.665 1.00 0.00 N1+ ATOM 0 H LYS A 18 27.086 41.981 16.867 1.00 0.00 H new ATOM 0 HA LYS A 18 26.738 44.871 16.714 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.411 42.774 14.955 1.00 0.00 H new ATOM 0 HB3 LYS A 18 24.534 44.234 15.366 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.512 45.574 14.458 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.198 44.065 13.891 1.00 0.00 H new ATOM 0 HD2 LYS A 18 25.950 45.246 12.098 1.00 0.00 H new ATOM 0 HD3 LYS A 18 25.280 43.661 12.430 1.00 0.00 H new ATOM 0 HE2 LYS A 18 23.513 45.367 12.081 1.00 0.00 H new ATOM 0 HE3 LYS A 18 23.414 44.637 13.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 23.123 47.016 13.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 24.542 46.568 14.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 24.637 47.275 13.056 1.00 0.00 H new ATOM 283 N LEU A 19 24.680 44.772 18.197 1.00 0.00 N ATOM 284 CA LEU A 19 23.528 44.759 19.109 1.00 0.00 C ATOM 285 C LEU A 19 22.225 44.507 18.326 1.00 0.00 C ATOM 286 O LEU A 19 22.135 44.818 17.138 1.00 0.00 O ATOM 287 CB LEU A 19 23.456 46.100 19.867 1.00 0.00 C ATOM 288 CG LEU A 19 24.666 46.413 20.770 1.00 0.00 C ATOM 289 CD1 LEU A 19 24.541 47.838 21.313 1.00 0.00 C ATOM 290 CD2 LEU A 19 24.760 45.461 21.964 1.00 0.00 C ATOM 0 H LEU A 19 24.989 45.714 17.958 1.00 0.00 H new ATOM 0 HA LEU A 19 23.650 43.950 19.830 1.00 0.00 H new ATOM 0 HB2 LEU A 19 23.349 46.904 19.139 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.555 46.104 20.481 1.00 0.00 H new ATOM 0 HG LEU A 19 25.561 46.295 20.159 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.396 48.060 21.952 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.516 48.543 20.482 1.00 0.00 H new ATOM 0 HD13 LEU A 19 23.622 47.927 21.893 1.00 0.00 H new ATOM 0 HD21 LEU A 19 25.628 45.722 22.570 1.00 0.00 H new ATOM 0 HD22 LEU A 19 23.857 45.545 22.568 1.00 0.00 H new ATOM 0 HD23 LEU A 19 24.862 44.437 21.606 1.00 0.00 H new ATOM 302 N GLY A 20 21.195 43.958 18.978 1.00 0.00 N ATOM 303 CA GLY A 20 19.839 43.804 18.419 1.00 0.00 C ATOM 304 C GLY A 20 19.674 42.764 17.296 1.00 0.00 C ATOM 305 O GLY A 20 18.551 42.387 16.963 1.00 0.00 O ATOM 0 H GLY A 20 21.278 43.599 19.929 1.00 0.00 H new ATOM 0 HA2 GLY A 20 19.163 43.539 19.232 1.00 0.00 H new ATOM 0 HA3 GLY A 20 19.515 44.772 18.038 1.00 0.00 H new ATOM 309 N ASP A 21 20.761 42.254 16.717 1.00 0.00 N ATOM 310 CA ASP A 21 20.718 41.105 15.809 1.00 0.00 C ATOM 311 C ASP A 21 20.441 39.813 16.602 1.00 0.00 C ATOM 312 O ASP A 21 20.945 39.621 17.713 1.00 0.00 O ATOM 313 CB ASP A 21 22.001 41.014 14.969 1.00 0.00 C ATOM 314 CG ASP A 21 22.175 42.139 13.933 1.00 0.00 C ATOM 315 OD1 ASP A 21 21.308 43.040 13.801 1.00 0.00 O ATOM 316 OD2 ASP A 21 23.177 42.101 13.185 1.00 0.00 O1- ATOM 0 H ASP A 21 21.699 42.626 16.864 1.00 0.00 H new ATOM 0 HA ASP A 21 19.897 41.241 15.105 1.00 0.00 H new ATOM 0 HB2 ASP A 21 22.860 41.022 15.641 1.00 0.00 H new ATOM 0 HB3 ASP A 21 22.011 40.056 14.449 1.00 0.00 H new ATOM 321 N ASN A 22 19.614 38.926 16.047 1.00 0.00 N ATOM 322 CA ASN A 22 19.137 37.697 16.693 1.00 0.00 C ATOM 323 C ASN A 22 19.709 36.418 16.048 1.00 0.00 C ATOM 324 O ASN A 22 20.033 35.480 16.774 1.00 0.00 O ATOM 325 CB ASN A 22 17.590 37.685 16.705 1.00 0.00 C ATOM 326 CG ASN A 22 16.899 38.639 17.678 1.00 0.00 C ATOM 327 OD1 ASN A 22 15.946 38.277 18.353 1.00 0.00 O ATOM 328 ND2 ASN A 22 17.321 39.872 17.827 1.00 0.00 N ATOM 0 H ASN A 22 19.244 39.045 15.104 1.00 0.00 H new ATOM 0 HA ASN A 22 19.504 37.697 17.719 1.00 0.00 H new ATOM 0 HB2 ASN A 22 17.241 37.916 15.698 1.00 0.00 H new ATOM 0 HB3 ASN A 22 17.260 36.671 16.932 1.00 0.00 H new ATOM 0 HD21 ASN A 22 16.857 40.493 18.489 1.00 0.00 H new ATOM 0 HD22 ASN A 22 18.114 40.209 17.281 1.00 0.00 H new ATOM 335 N ASP A 23 19.875 36.379 14.719 1.00 0.00 N ATOM 336 CA ASP A 23 20.235 35.156 13.971 1.00 0.00 C ATOM 337 C ASP A 23 21.519 34.456 14.458 1.00 0.00 C ATOM 338 O ASP A 23 21.533 33.238 14.631 1.00 0.00 O ATOM 339 CB ASP A 23 20.395 35.478 12.473 1.00 0.00 C ATOM 340 CG ASP A 23 19.118 35.850 11.719 1.00 0.00 C ATOM 341 OD1 ASP A 23 19.222 36.198 10.515 1.00 0.00 O ATOM 342 OD2 ASP A 23 17.995 35.725 12.253 1.00 0.00 O1- ATOM 0 H ASP A 23 19.763 37.200 14.123 1.00 0.00 H new ATOM 0 HA ASP A 23 19.412 34.464 14.150 1.00 0.00 H new ATOM 0 HB2 ASP A 23 21.103 36.301 12.374 1.00 0.00 H new ATOM 0 HB3 ASP A 23 20.842 34.613 11.983 1.00 0.00 H new ATOM 347 N TYR A 24 22.597 35.211 14.700 1.00 0.00 N ATOM 348 CA TYR A 24 23.876 34.655 15.166 1.00 0.00 C ATOM 349 C TYR A 24 23.725 34.038 16.562 1.00 0.00 C ATOM 350 O TYR A 24 24.129 32.896 16.790 1.00 0.00 O ATOM 351 CB TYR A 24 24.966 35.746 15.107 1.00 0.00 C ATOM 352 CG TYR A 24 26.132 35.584 16.073 1.00 0.00 C ATOM 353 CD1 TYR A 24 27.239 34.784 15.730 1.00 0.00 C ATOM 354 CD2 TYR A 24 26.114 36.256 17.313 1.00 0.00 C ATOM 355 CE1 TYR A 24 28.327 34.659 16.618 1.00 0.00 C ATOM 356 CE2 TYR A 24 27.199 36.136 18.203 1.00 0.00 C ATOM 357 CZ TYR A 24 28.309 35.338 17.856 1.00 0.00 C ATOM 358 OH TYR A 24 29.394 35.292 18.677 1.00 0.00 O ATOM 0 H TYR A 24 22.609 36.224 14.579 1.00 0.00 H new ATOM 0 HA TYR A 24 24.187 33.844 14.507 1.00 0.00 H new ATOM 0 HB2 TYR A 24 25.363 35.779 14.093 1.00 0.00 H new ATOM 0 HB3 TYR A 24 24.496 36.711 15.296 1.00 0.00 H new ATOM 0 HD1 TYR A 24 27.255 34.264 14.783 1.00 0.00 H new ATOM 0 HD2 TYR A 24 25.264 36.866 17.581 1.00 0.00 H new ATOM 0 HE1 TYR A 24 29.174 34.044 16.351 1.00 0.00 H new ATOM 0 HE2 TYR A 24 27.181 36.655 19.150 1.00 0.00 H new ATOM 0 HH TYR A 24 29.301 35.969 19.380 1.00 0.00 H new ATOM 368 N CYS A 25 23.090 34.770 17.479 1.00 0.00 N ATOM 369 CA CYS A 25 22.904 34.332 18.856 1.00 0.00 C ATOM 370 C CYS A 25 21.953 33.127 18.958 1.00 0.00 C ATOM 371 O CYS A 25 22.268 32.189 19.682 1.00 0.00 O ATOM 372 CB CYS A 25 22.470 35.540 19.691 1.00 0.00 C ATOM 373 SG CYS A 25 22.179 35.227 21.451 1.00 0.00 S ATOM 0 H CYS A 25 22.690 35.687 17.282 1.00 0.00 H new ATOM 0 HA CYS A 25 23.845 33.960 19.261 1.00 0.00 H new ATOM 0 HB2 CYS A 25 23.234 36.312 19.601 1.00 0.00 H new ATOM 0 HB3 CYS A 25 21.555 35.946 19.259 1.00 0.00 H new ATOM 378 N VAL A 26 20.859 33.060 18.184 1.00 0.00 N ATOM 379 CA VAL A 26 19.965 31.877 18.153 1.00 0.00 C ATOM 380 C VAL A 26 20.726 30.602 17.759 1.00 0.00 C ATOM 381 O VAL A 26 20.634 29.588 18.459 1.00 0.00 O ATOM 382 CB VAL A 26 18.762 32.109 17.213 1.00 0.00 C ATOM 383 CG1 VAL A 26 17.945 30.836 16.953 1.00 0.00 C ATOM 384 CG2 VAL A 26 17.793 33.138 17.808 1.00 0.00 C ATOM 0 H VAL A 26 20.565 33.815 17.564 1.00 0.00 H new ATOM 0 HA VAL A 26 19.583 31.736 19.164 1.00 0.00 H new ATOM 0 HB VAL A 26 19.198 32.458 16.277 1.00 0.00 H new ATOM 0 HG11 VAL A 26 17.115 31.067 16.286 1.00 0.00 H new ATOM 0 HG12 VAL A 26 18.583 30.082 16.492 1.00 0.00 H new ATOM 0 HG13 VAL A 26 17.556 30.454 17.897 1.00 0.00 H new ATOM 0 HG21 VAL A 26 16.954 33.284 17.127 1.00 0.00 H new ATOM 0 HG22 VAL A 26 17.423 32.777 18.768 1.00 0.00 H new ATOM 0 HG23 VAL A 26 18.312 34.085 17.953 1.00 0.00 H new ATOM 394 N ARG A 27 21.526 30.662 16.683 1.00 0.00 N ATOM 395 CA ARG A 27 22.345 29.536 16.205 1.00 0.00 C ATOM 396 C ARG A 27 23.403 29.087 17.218 1.00 0.00 C ATOM 397 O ARG A 27 23.687 27.894 17.297 1.00 0.00 O ATOM 398 CB ARG A 27 23.009 29.930 14.878 1.00 0.00 C ATOM 399 CG ARG A 27 22.020 30.010 13.700 1.00 0.00 C ATOM 400 CD ARG A 27 22.734 30.203 12.352 1.00 0.00 C ATOM 401 NE ARG A 27 23.685 31.332 12.367 1.00 0.00 N ATOM 402 CZ ARG A 27 23.622 32.484 11.726 1.00 0.00 C ATOM 403 NH1 ARG A 27 22.603 32.862 11.010 1.00 0.00 N1+ ATOM 404 NH2 ARG A 27 24.632 33.294 11.791 1.00 0.00 N ATOM 0 H ARG A 27 21.624 31.503 16.114 1.00 0.00 H new ATOM 0 HA ARG A 27 21.681 28.683 16.063 1.00 0.00 H new ATOM 0 HB2 ARG A 27 23.499 30.896 14.998 1.00 0.00 H new ATOM 0 HB3 ARG A 27 23.788 29.205 14.641 1.00 0.00 H new ATOM 0 HG2 ARG A 27 21.424 29.098 13.666 1.00 0.00 H new ATOM 0 HG3 ARG A 27 21.329 30.836 13.864 1.00 0.00 H new ATOM 0 HD2 ARG A 27 23.267 29.288 12.094 1.00 0.00 H new ATOM 0 HD3 ARG A 27 21.991 30.370 11.572 1.00 0.00 H new ATOM 0 HE ARG A 27 24.508 31.204 12.956 1.00 0.00 H new ATOM 0 HH11 ARG A 27 21.789 32.254 10.920 1.00 0.00 H new ATOM 0 HH12 ARG A 27 22.618 33.767 10.539 1.00 0.00 H new ATOM 0 HH21 ARG A 27 25.458 33.037 12.331 1.00 0.00 H new ATOM 0 HH22 ARG A 27 24.601 34.189 11.302 1.00 0.00 H new ATOM 418 N GLU A 28 23.965 30.004 18.005 1.00 0.00 N ATOM 419 CA GLU A 28 24.899 29.680 19.092 1.00 0.00 C ATOM 420 C GLU A 28 24.196 29.164 20.367 1.00 0.00 C ATOM 421 O GLU A 28 24.702 28.221 20.983 1.00 0.00 O ATOM 422 CB GLU A 28 25.749 30.911 19.434 1.00 0.00 C ATOM 423 CG GLU A 28 26.737 31.354 18.337 1.00 0.00 C ATOM 424 CD GLU A 28 27.897 30.375 18.100 1.00 0.00 C ATOM 425 OE1 GLU A 28 28.259 29.587 19.007 1.00 0.00 O ATOM 426 OE2 GLU A 28 28.465 30.360 16.978 1.00 0.00 O1- ATOM 0 H GLU A 28 23.785 31.003 17.908 1.00 0.00 H new ATOM 0 HA GLU A 28 25.531 28.869 18.729 1.00 0.00 H new ATOM 0 HB2 GLU A 28 25.081 31.743 19.656 1.00 0.00 H new ATOM 0 HB3 GLU A 28 26.312 30.702 20.344 1.00 0.00 H new ATOM 0 HG2 GLU A 28 26.190 31.485 17.403 1.00 0.00 H new ATOM 0 HG3 GLU A 28 27.147 32.328 18.605 1.00 0.00 H new ATOM 433 N CYS A 29 23.039 29.725 20.757 1.00 0.00 N ATOM 434 CA CYS A 29 22.272 29.300 21.938 1.00 0.00 C ATOM 435 C CYS A 29 21.856 27.833 21.799 1.00 0.00 C ATOM 436 O CYS A 29 22.099 27.029 22.699 1.00 0.00 O ATOM 437 CB CYS A 29 20.999 30.153 22.133 1.00 0.00 C ATOM 438 SG CYS A 29 21.179 31.895 22.611 1.00 0.00 S ATOM 0 H CYS A 29 22.605 30.498 20.253 1.00 0.00 H new ATOM 0 HA CYS A 29 22.920 29.432 22.804 1.00 0.00 H new ATOM 0 HB2 CYS A 29 20.436 30.123 21.200 1.00 0.00 H new ATOM 0 HB3 CYS A 29 20.387 29.664 22.891 1.00 0.00 H new ATOM 443 N ARG A 30 21.269 27.463 20.651 1.00 0.00 N ATOM 444 CA ARG A 30 20.760 26.103 20.403 1.00 0.00 C ATOM 445 C ARG A 30 21.845 25.031 20.249 1.00 0.00 C ATOM 446 O ARG A 30 21.515 23.852 20.157 1.00 0.00 O ATOM 447 CB ARG A 30 19.767 26.142 19.233 1.00 0.00 C ATOM 448 CG ARG A 30 20.412 26.122 17.838 1.00 0.00 C ATOM 449 CD ARG A 30 19.376 26.407 16.739 1.00 0.00 C ATOM 450 NE ARG A 30 18.190 25.526 16.822 1.00 0.00 N ATOM 451 CZ ARG A 30 17.935 24.400 16.177 1.00 0.00 C ATOM 452 NH1 ARG A 30 18.721 23.877 15.289 1.00 0.00 N1+ ATOM 453 NH2 ARG A 30 16.853 23.723 16.411 1.00 0.00 N ATOM 0 H ARG A 30 21.133 28.099 19.865 1.00 0.00 H new ATOM 0 HA ARG A 30 20.234 25.780 21.302 1.00 0.00 H new ATOM 0 HB2 ARG A 30 19.093 25.289 19.318 1.00 0.00 H new ATOM 0 HB3 ARG A 30 19.157 27.041 19.323 1.00 0.00 H new ATOM 0 HG2 ARG A 30 21.208 26.866 17.792 1.00 0.00 H new ATOM 0 HG3 ARG A 30 20.874 25.150 17.662 1.00 0.00 H new ATOM 0 HD2 ARG A 30 19.056 27.446 16.810 1.00 0.00 H new ATOM 0 HD3 ARG A 30 19.846 26.284 15.763 1.00 0.00 H new ATOM 0 HE ARG A 30 17.464 25.831 17.470 1.00 0.00 H new ATOM 0 HH11 ARG A 30 19.599 24.338 15.050 1.00 0.00 H new ATOM 0 HH12 ARG A 30 18.462 23.004 14.829 1.00 0.00 H new ATOM 0 HH21 ARG A 30 16.182 24.057 17.103 1.00 0.00 H new ATOM 0 HH22 ARG A 30 16.674 22.857 15.903 1.00 0.00 H new ATOM 467 N LEU A 31 23.122 25.428 20.207 1.00 0.00 N ATOM 468 CA LEU A 31 24.269 24.513 20.292 1.00 0.00 C ATOM 469 C LEU A 31 24.835 24.385 21.722 1.00 0.00 C ATOM 470 O LEU A 31 25.203 23.281 22.130 1.00 0.00 O ATOM 471 CB LEU A 31 25.339 24.952 19.272 1.00 0.00 C ATOM 472 CG LEU A 31 24.940 24.674 17.806 1.00 0.00 C ATOM 473 CD1 LEU A 31 25.930 25.346 16.857 1.00 0.00 C ATOM 474 CD2 LEU A 31 24.965 23.181 17.476 1.00 0.00 C ATOM 0 H LEU A 31 23.393 26.407 20.112 1.00 0.00 H new ATOM 0 HA LEU A 31 23.928 23.509 20.039 1.00 0.00 H new ATOM 0 HB2 LEU A 31 25.530 26.018 19.393 1.00 0.00 H new ATOM 0 HB3 LEU A 31 26.273 24.434 19.491 1.00 0.00 H new ATOM 0 HG LEU A 31 23.930 25.064 17.683 1.00 0.00 H new ATOM 0 HD11 LEU A 31 25.640 25.144 15.826 1.00 0.00 H new ATOM 0 HD12 LEU A 31 25.927 26.422 17.031 1.00 0.00 H new ATOM 0 HD13 LEU A 31 26.930 24.952 17.036 1.00 0.00 H new ATOM 0 HD21 LEU A 31 24.678 23.034 16.435 1.00 0.00 H new ATOM 0 HD22 LEU A 31 25.970 22.790 17.634 1.00 0.00 H new ATOM 0 HD23 LEU A 31 24.265 22.653 18.124 1.00 0.00 H new ATOM 486 N ARG A 32 24.871 25.467 22.516 1.00 0.00 N ATOM 487 CA ARG A 32 25.369 25.446 23.917 1.00 0.00 C ATOM 488 C ARG A 32 24.345 24.942 24.945 1.00 0.00 C ATOM 489 O ARG A 32 24.719 24.465 26.019 1.00 0.00 O ATOM 490 CB ARG A 32 25.858 26.854 24.298 1.00 0.00 C ATOM 491 CG ARG A 32 27.043 26.881 25.284 1.00 0.00 C ATOM 492 CD ARG A 32 28.318 26.181 24.782 1.00 0.00 C ATOM 493 NE ARG A 32 28.679 26.584 23.408 1.00 0.00 N ATOM 494 CZ ARG A 32 29.489 25.946 22.586 1.00 0.00 C ATOM 495 NH1 ARG A 32 30.253 24.965 22.951 1.00 0.00 N1+ ATOM 496 NH2 ARG A 32 29.522 26.299 21.340 1.00 0.00 N ATOM 0 H ARG A 32 24.556 26.388 22.211 1.00 0.00 H new ATOM 0 HA ARG A 32 26.187 24.726 23.947 1.00 0.00 H new ATOM 0 HB2 ARG A 32 26.148 27.381 23.389 1.00 0.00 H new ATOM 0 HB3 ARG A 32 25.026 27.406 24.736 1.00 0.00 H new ATOM 0 HG2 ARG A 32 27.282 27.919 25.514 1.00 0.00 H new ATOM 0 HG3 ARG A 32 26.731 26.412 26.217 1.00 0.00 H new ATOM 0 HD2 ARG A 32 29.144 26.412 25.454 1.00 0.00 H new ATOM 0 HD3 ARG A 32 28.173 25.101 24.815 1.00 0.00 H new ATOM 0 HE ARG A 32 28.258 27.445 23.059 1.00 0.00 H new ATOM 0 HH11 ARG A 32 30.248 24.648 23.921 1.00 0.00 H new ATOM 0 HH12 ARG A 32 30.859 24.510 22.269 1.00 0.00 H new ATOM 0 HH21 ARG A 32 28.928 27.059 21.009 1.00 0.00 H new ATOM 0 HH22 ARG A 32 30.142 25.817 20.690 1.00 0.00 H new ATOM 510 N TYR A 33 23.066 25.044 24.598 1.00 0.00 N ATOM 511 CA TYR A 33 21.908 24.545 25.343 1.00 0.00 C ATOM 512 C TYR A 33 21.092 23.559 24.482 1.00 0.00 C ATOM 513 O TYR A 33 21.519 23.155 23.399 1.00 0.00 O ATOM 514 CB TYR A 33 21.057 25.743 25.815 1.00 0.00 C ATOM 515 CG TYR A 33 21.826 26.829 26.546 1.00 0.00 C ATOM 516 CD1 TYR A 33 22.097 28.051 25.901 1.00 0.00 C ATOM 517 CD2 TYR A 33 22.275 26.616 27.865 1.00 0.00 C ATOM 518 CE1 TYR A 33 22.842 29.045 26.561 1.00 0.00 C ATOM 519 CE2 TYR A 33 23.046 27.603 28.517 1.00 0.00 C ATOM 520 CZ TYR A 33 23.335 28.817 27.858 1.00 0.00 C ATOM 521 OH TYR A 33 24.088 29.778 28.452 1.00 0.00 O ATOM 0 H TYR A 33 22.789 25.507 23.732 1.00 0.00 H new ATOM 0 HA TYR A 33 22.242 23.993 26.222 1.00 0.00 H new ATOM 0 HB2 TYR A 33 20.568 26.186 24.947 1.00 0.00 H new ATOM 0 HB3 TYR A 33 20.269 25.373 26.471 1.00 0.00 H new ATOM 0 HD1 TYR A 33 21.733 28.225 24.899 1.00 0.00 H new ATOM 0 HD2 TYR A 33 22.029 25.697 28.377 1.00 0.00 H new ATOM 0 HE1 TYR A 33 23.036 29.987 26.070 1.00 0.00 H new ATOM 0 HE2 TYR A 33 23.414 27.429 29.518 1.00 0.00 H new ATOM 0 HH TYR A 33 24.356 29.478 29.346 1.00 0.00 H new ATOM 531 N TYR A 34 19.915 23.173 24.974 1.00 0.00 N ATOM 532 CA TYR A 34 18.907 22.378 24.268 1.00 0.00 C ATOM 533 C TYR A 34 18.518 22.988 22.904 1.00 0.00 C ATOM 534 O TYR A 34 18.492 24.207 22.720 1.00 0.00 O ATOM 535 CB TYR A 34 17.681 22.233 25.192 1.00 0.00 C ATOM 536 CG TYR A 34 17.127 23.554 25.713 1.00 0.00 C ATOM 537 CD1 TYR A 34 16.084 24.199 25.026 1.00 0.00 C ATOM 538 CD2 TYR A 34 17.687 24.161 26.857 1.00 0.00 C ATOM 539 CE1 TYR A 34 15.632 25.468 25.438 1.00 0.00 C ATOM 540 CE2 TYR A 34 17.264 25.445 27.256 1.00 0.00 C ATOM 541 CZ TYR A 34 16.242 26.105 26.540 1.00 0.00 C ATOM 542 OH TYR A 34 15.859 27.358 26.895 1.00 0.00 O ATOM 0 H TYR A 34 19.623 23.417 25.920 1.00 0.00 H new ATOM 0 HA TYR A 34 19.324 21.398 24.038 1.00 0.00 H new ATOM 0 HB2 TYR A 34 16.893 21.710 24.650 1.00 0.00 H new ATOM 0 HB3 TYR A 34 17.953 21.607 26.041 1.00 0.00 H new ATOM 0 HD1 TYR A 34 15.625 23.718 24.175 1.00 0.00 H new ATOM 0 HD2 TYR A 34 18.441 23.641 27.428 1.00 0.00 H new ATOM 0 HE1 TYR A 34 14.822 25.952 24.913 1.00 0.00 H new ATOM 0 HE2 TYR A 34 17.722 25.924 28.109 1.00 0.00 H new ATOM 0 HH TYR A 34 15.377 27.323 27.747 1.00 0.00 H new ATOM 552 N GLN A 35 18.166 22.141 21.933 1.00 0.00 N ATOM 553 CA GLN A 35 17.921 22.544 20.539 1.00 0.00 C ATOM 554 C GLN A 35 16.739 23.518 20.366 1.00 0.00 C ATOM 555 O GLN A 35 16.689 24.275 19.395 1.00 0.00 O ATOM 556 CB GLN A 35 17.757 21.284 19.669 1.00 0.00 C ATOM 557 CG GLN A 35 16.420 20.523 19.793 1.00 0.00 C ATOM 558 CD GLN A 35 16.149 19.875 21.151 1.00 0.00 C ATOM 559 OE1 GLN A 35 17.043 19.523 21.912 1.00 0.00 O ATOM 560 NE2 GLN A 35 14.897 19.717 21.515 1.00 0.00 N ATOM 0 H GLN A 35 18.041 21.141 22.092 1.00 0.00 H new ATOM 0 HA GLN A 35 18.791 23.110 20.207 1.00 0.00 H new ATOM 0 HB2 GLN A 35 17.889 21.572 18.626 1.00 0.00 H new ATOM 0 HB3 GLN A 35 18.565 20.594 19.914 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.607 21.215 19.573 1.00 0.00 H new ATOM 0 HG3 GLN A 35 16.393 19.746 19.029 1.00 0.00 H new ATOM 0 HE21 GLN A 35 14.144 20.006 20.891 1.00 0.00 H new ATOM 0 HE22 GLN A 35 14.678 19.305 22.422 1.00 0.00 H new ATOM 569 N SER A 36 15.795 23.545 21.312 1.00 0.00 N ATOM 570 CA SER A 36 14.671 24.490 21.345 1.00 0.00 C ATOM 571 C SER A 36 15.034 25.889 21.888 1.00 0.00 C ATOM 572 O SER A 36 14.136 26.711 22.064 1.00 0.00 O ATOM 573 CB SER A 36 13.500 23.898 22.146 1.00 0.00 C ATOM 574 OG SER A 36 13.333 22.506 21.916 1.00 0.00 O ATOM 0 H SER A 36 15.790 22.894 22.097 1.00 0.00 H new ATOM 0 HA SER A 36 14.379 24.640 20.305 1.00 0.00 H new ATOM 0 HB2 SER A 36 13.667 24.070 23.209 1.00 0.00 H new ATOM 0 HB3 SER A 36 12.581 24.420 21.880 1.00 0.00 H new ATOM 0 HG SER A 36 12.579 22.175 22.447 1.00 0.00 H new ATOM 580 N ALA A 37 16.308 26.172 22.198 1.00 0.00 N ATOM 581 CA ALA A 37 16.735 27.470 22.738 1.00 0.00 C ATOM 582 C ALA A 37 16.698 28.624 21.709 1.00 0.00 C ATOM 583 O ALA A 37 16.879 28.404 20.509 1.00 0.00 O ATOM 584 CB ALA A 37 18.127 27.330 23.368 1.00 0.00 C ATOM 0 H ALA A 37 17.072 25.506 22.081 1.00 0.00 H new ATOM 0 HA ALA A 37 16.008 27.750 23.501 1.00 0.00 H new ATOM 0 HB1 ALA A 37 18.444 28.293 23.769 1.00 0.00 H new ATOM 0 HB2 ALA A 37 18.090 26.597 24.173 1.00 0.00 H new ATOM 0 HB3 ALA A 37 18.838 27.001 22.610 1.00 0.00 H new ATOM 590 N HIS A 38 16.531 29.860 22.200 1.00 0.00 N ATOM 591 CA HIS A 38 16.482 31.119 21.430 1.00 0.00 C ATOM 592 C HIS A 38 17.228 32.255 22.160 1.00 0.00 C ATOM 593 O HIS A 38 17.513 32.138 23.353 1.00 0.00 O ATOM 594 CB HIS A 38 15.018 31.513 21.167 1.00 0.00 C ATOM 595 CG HIS A 38 14.277 30.547 20.277 1.00 0.00 C ATOM 596 ND1 HIS A 38 14.363 30.512 18.884 1.00 0.00 N ATOM 597 CD2 HIS A 38 13.480 29.523 20.694 1.00 0.00 C ATOM 598 CE1 HIS A 38 13.658 29.433 18.498 1.00 0.00 C ATOM 599 NE2 HIS A 38 13.093 28.840 19.561 1.00 0.00 N ATOM 0 H HIS A 38 16.420 30.021 23.201 1.00 0.00 H new ATOM 0 HA HIS A 38 16.985 30.957 20.477 1.00 0.00 H new ATOM 0 HB2 HIS A 38 14.495 31.588 22.120 1.00 0.00 H new ATOM 0 HB3 HIS A 38 14.994 32.503 20.712 1.00 0.00 H new ATOM 0 HD2 HIS A 38 13.205 29.292 21.713 1.00 0.00 H new ATOM 0 HE1 HIS A 38 13.561 29.093 17.478 1.00 0.00 H new ATOM 0 HE2 HIS A 38 12.482 28.024 19.535 1.00 0.00 H new ATOM 607 N GLY A 39 17.544 33.355 21.461 1.00 0.00 N ATOM 608 CA GLY A 39 18.282 34.496 22.027 1.00 0.00 C ATOM 609 C GLY A 39 18.415 35.723 21.111 1.00 0.00 C ATOM 610 O GLY A 39 17.828 35.766 20.026 1.00 0.00 O ATOM 0 H GLY A 39 17.293 33.480 20.480 1.00 0.00 H new ATOM 0 HA2 GLY A 39 17.787 34.805 22.948 1.00 0.00 H new ATOM 0 HA3 GLY A 39 19.282 34.159 22.300 1.00 0.00 H new ATOM 614 N TYR A 40 19.170 36.729 21.567 1.00 0.00 N ATOM 615 CA TYR A 40 19.504 37.978 20.857 1.00 0.00 C ATOM 616 C TYR A 40 20.782 38.640 21.406 1.00 0.00 C ATOM 617 O TYR A 40 21.305 38.225 22.435 1.00 0.00 O ATOM 618 CB TYR A 40 18.333 38.967 20.925 1.00 0.00 C ATOM 619 CG TYR A 40 17.913 39.418 22.313 1.00 0.00 C ATOM 620 CD1 TYR A 40 17.060 38.604 23.084 1.00 0.00 C ATOM 621 CD2 TYR A 40 18.340 40.663 22.821 1.00 0.00 C ATOM 622 CE1 TYR A 40 16.655 39.016 24.368 1.00 0.00 C ATOM 623 CE2 TYR A 40 17.926 41.082 24.101 1.00 0.00 C ATOM 624 CZ TYR A 40 17.094 40.253 24.881 1.00 0.00 C ATOM 625 OH TYR A 40 16.728 40.641 26.131 1.00 0.00 O ATOM 0 H TYR A 40 19.591 36.695 22.495 1.00 0.00 H new ATOM 0 HA TYR A 40 19.693 37.710 19.817 1.00 0.00 H new ATOM 0 HB2 TYR A 40 18.597 39.850 20.344 1.00 0.00 H new ATOM 0 HB3 TYR A 40 17.471 38.511 20.438 1.00 0.00 H new ATOM 0 HD1 TYR A 40 16.715 37.660 22.689 1.00 0.00 H new ATOM 0 HD2 TYR A 40 18.985 41.295 22.228 1.00 0.00 H new ATOM 0 HE1 TYR A 40 16.008 38.385 24.959 1.00 0.00 H new ATOM 0 HE2 TYR A 40 18.246 42.039 24.485 1.00 0.00 H new ATOM 0 HH TYR A 40 17.070 39.998 26.786 1.00 0.00 H new ATOM 635 N CYS A 41 21.293 39.676 20.737 1.00 0.00 N ATOM 636 CA CYS A 41 22.477 40.419 21.194 1.00 0.00 C ATOM 637 C CYS A 41 22.136 41.653 22.062 1.00 0.00 C ATOM 638 O CYS A 41 21.404 42.552 21.630 1.00 0.00 O ATOM 639 CB CYS A 41 23.345 40.785 19.989 1.00 0.00 C ATOM 640 SG CYS A 41 24.167 39.379 19.197 1.00 0.00 S ATOM 0 H CYS A 41 20.900 40.026 19.863 1.00 0.00 H new ATOM 0 HA CYS A 41 23.042 39.763 21.857 1.00 0.00 H new ATOM 0 HB2 CYS A 41 22.723 41.289 19.249 1.00 0.00 H new ATOM 0 HB3 CYS A 41 24.103 41.500 20.308 1.00 0.00 H new ATOM 645 N TYR A 42 22.728 41.727 23.258 1.00 0.00 N ATOM 646 CA TYR A 42 22.564 42.792 24.262 1.00 0.00 C ATOM 647 C TYR A 42 23.844 42.927 25.107 1.00 0.00 C ATOM 648 O TYR A 42 24.537 41.933 25.322 1.00 0.00 O ATOM 649 CB TYR A 42 21.351 42.458 25.146 1.00 0.00 C ATOM 650 CG TYR A 42 21.042 43.460 26.247 1.00 0.00 C ATOM 651 CD1 TYR A 42 20.185 44.549 25.988 1.00 0.00 C ATOM 652 CD2 TYR A 42 21.590 43.294 27.536 1.00 0.00 C ATOM 653 CE1 TYR A 42 19.877 45.469 27.010 1.00 0.00 C ATOM 654 CE2 TYR A 42 21.286 44.213 28.561 1.00 0.00 C ATOM 655 CZ TYR A 42 20.420 45.300 28.301 1.00 0.00 C ATOM 656 OH TYR A 42 20.091 46.177 29.289 1.00 0.00 O ATOM 0 H TYR A 42 23.374 41.003 23.574 1.00 0.00 H new ATOM 0 HA TYR A 42 22.392 43.748 23.767 1.00 0.00 H new ATOM 0 HB2 TYR A 42 20.473 42.366 24.507 1.00 0.00 H new ATOM 0 HB3 TYR A 42 21.516 41.482 25.604 1.00 0.00 H new ATOM 0 HD1 TYR A 42 19.763 44.679 25.002 1.00 0.00 H new ATOM 0 HD2 TYR A 42 22.245 42.460 27.739 1.00 0.00 H new ATOM 0 HE1 TYR A 42 19.224 46.305 26.805 1.00 0.00 H new ATOM 0 HE2 TYR A 42 21.714 44.087 29.544 1.00 0.00 H new ATOM 0 HH TYR A 42 20.547 45.922 30.118 1.00 0.00 H new ATOM 666 N ALA A 43 24.193 44.133 25.568 1.00 0.00 N ATOM 667 CA ALA A 43 25.439 44.384 26.308 1.00 0.00 C ATOM 668 C ALA A 43 26.694 43.830 25.598 1.00 0.00 C ATOM 669 O ALA A 43 27.610 43.308 26.232 1.00 0.00 O ATOM 670 CB ALA A 43 25.283 43.944 27.771 1.00 0.00 C ATOM 0 H ALA A 43 23.619 44.966 25.439 1.00 0.00 H new ATOM 0 HA ALA A 43 25.619 45.459 26.321 1.00 0.00 H new ATOM 0 HB1 ALA A 43 26.212 44.134 28.309 1.00 0.00 H new ATOM 0 HB2 ALA A 43 24.473 44.506 28.235 1.00 0.00 H new ATOM 0 HB3 ALA A 43 25.054 42.879 27.808 1.00 0.00 H new ATOM 676 N PHE A 44 26.712 43.909 24.260 1.00 0.00 N ATOM 677 CA PHE A 44 27.769 43.405 23.365 1.00 0.00 C ATOM 678 C PHE A 44 28.009 41.880 23.436 1.00 0.00 C ATOM 679 O PHE A 44 29.037 41.387 22.968 1.00 0.00 O ATOM 680 CB PHE A 44 29.052 44.244 23.518 1.00 0.00 C ATOM 681 CG PHE A 44 28.808 45.743 23.565 1.00 0.00 C ATOM 682 CD1 PHE A 44 28.652 46.473 22.372 1.00 0.00 C ATOM 683 CD2 PHE A 44 28.681 46.403 24.804 1.00 0.00 C ATOM 684 CE1 PHE A 44 28.357 47.848 22.416 1.00 0.00 C ATOM 685 CE2 PHE A 44 28.392 47.779 24.849 1.00 0.00 C ATOM 686 CZ PHE A 44 28.225 48.500 23.655 1.00 0.00 C ATOM 0 H PHE A 44 25.950 44.349 23.743 1.00 0.00 H new ATOM 0 HA PHE A 44 27.403 43.541 22.347 1.00 0.00 H new ATOM 0 HB2 PHE A 44 29.565 43.941 24.431 1.00 0.00 H new ATOM 0 HB3 PHE A 44 29.721 44.021 22.687 1.00 0.00 H new ATOM 0 HD1 PHE A 44 28.759 45.976 21.419 1.00 0.00 H new ATOM 0 HD2 PHE A 44 28.806 45.850 25.723 1.00 0.00 H new ATOM 0 HE1 PHE A 44 28.232 48.403 21.498 1.00 0.00 H new ATOM 0 HE2 PHE A 44 28.299 48.281 25.801 1.00 0.00 H new ATOM 0 HZ PHE A 44 27.995 49.555 23.689 1.00 0.00 H new ATOM 696 N ALA A 45 27.037 41.118 23.949 1.00 0.00 N ATOM 697 CA ALA A 45 27.097 39.672 24.137 1.00 0.00 C ATOM 698 C ALA A 45 25.801 38.973 23.696 1.00 0.00 C ATOM 699 O ALA A 45 24.748 39.599 23.569 1.00 0.00 O ATOM 700 CB ALA A 45 27.433 39.395 25.609 1.00 0.00 C ATOM 0 H ALA A 45 26.149 41.514 24.257 1.00 0.00 H new ATOM 0 HA ALA A 45 27.877 39.255 23.500 1.00 0.00 H new ATOM 0 HB1 ALA A 45 27.483 38.319 25.774 1.00 0.00 H new ATOM 0 HB2 ALA A 45 28.395 39.845 25.854 1.00 0.00 H new ATOM 0 HB3 ALA A 45 26.659 39.824 26.246 1.00 0.00 H new ATOM 706 N CYS A 46 25.873 37.660 23.473 1.00 0.00 N ATOM 707 CA CYS A 46 24.701 36.837 23.199 1.00 0.00 C ATOM 708 C CYS A 46 23.931 36.525 24.494 1.00 0.00 C ATOM 709 O CYS A 46 24.500 36.084 25.497 1.00 0.00 O ATOM 710 CB CYS A 46 25.127 35.600 22.403 1.00 0.00 C ATOM 711 SG CYS A 46 23.867 34.317 22.151 1.00 0.00 S ATOM 0 H CYS A 46 26.750 37.139 23.478 1.00 0.00 H new ATOM 0 HA CYS A 46 23.991 37.382 22.577 1.00 0.00 H new ATOM 0 HB2 CYS A 46 25.477 35.929 21.425 1.00 0.00 H new ATOM 0 HB3 CYS A 46 25.978 35.146 22.910 1.00 0.00 H new ATOM 716 N TRP A 47 22.622 36.768 24.451 1.00 0.00 N ATOM 717 CA TRP A 47 21.665 36.653 25.542 1.00 0.00 C ATOM 718 C TRP A 47 20.600 35.609 25.182 1.00 0.00 C ATOM 719 O TRP A 47 19.806 35.831 24.264 1.00 0.00 O ATOM 720 CB TRP A 47 21.038 38.036 25.750 1.00 0.00 C ATOM 721 CG TRP A 47 20.044 38.135 26.854 1.00 0.00 C ATOM 722 CD1 TRP A 47 18.736 37.819 26.765 1.00 0.00 C ATOM 723 CD2 TRP A 47 20.259 38.565 28.225 1.00 0.00 C ATOM 724 NE1 TRP A 47 18.112 38.081 27.968 1.00 0.00 N ATOM 725 CE2 TRP A 47 19.013 38.514 28.916 1.00 0.00 C ATOM 726 CE3 TRP A 47 21.375 39.060 28.927 1.00 0.00 C ATOM 727 CZ2 TRP A 47 18.888 38.921 30.251 1.00 0.00 C ATOM 728 CZ3 TRP A 47 21.264 39.463 30.268 1.00 0.00 C ATOM 729 CH2 TRP A 47 20.026 39.388 30.932 1.00 0.00 C ATOM 0 H TRP A 47 22.173 37.073 23.587 1.00 0.00 H new ATOM 0 HA TRP A 47 22.149 36.327 26.463 1.00 0.00 H new ATOM 0 HB2 TRP A 47 21.837 38.752 25.940 1.00 0.00 H new ATOM 0 HB3 TRP A 47 20.554 38.338 24.822 1.00 0.00 H new ATOM 0 HD1 TRP A 47 18.251 37.421 25.886 1.00 0.00 H new ATOM 0 HE1 TRP A 47 17.112 37.968 28.134 1.00 0.00 H new ATOM 0 HE3 TRP A 47 22.330 39.131 28.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 17.931 38.877 30.750 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 22.133 39.832 30.792 1.00 0.00 H new ATOM 0 HH2 TRP A 47 19.950 39.690 31.966 1.00 0.00 H new ATOM 740 N CYS A 48 20.571 34.470 25.877 1.00 0.00 N ATOM 741 CA CYS A 48 19.621 33.384 25.611 1.00 0.00 C ATOM 742 C CYS A 48 18.434 33.423 26.594 1.00 0.00 C ATOM 743 O CYS A 48 18.578 33.804 27.762 1.00 0.00 O ATOM 744 CB CYS A 48 20.340 32.027 25.602 1.00 0.00 C ATOM 745 SG CYS A 48 21.819 31.906 24.546 1.00 0.00 S ATOM 0 H CYS A 48 21.211 34.272 26.647 1.00 0.00 H new ATOM 0 HA CYS A 48 19.198 33.528 24.617 1.00 0.00 H new ATOM 0 HB2 CYS A 48 20.629 31.786 26.625 1.00 0.00 H new ATOM 0 HB3 CYS A 48 19.629 31.265 25.284 1.00 0.00 H new ATOM 750 N THR A 49 17.244 33.033 26.128 1.00 0.00 N ATOM 751 CA THR A 49 15.968 33.204 26.852 1.00 0.00 C ATOM 752 C THR A 49 15.319 31.869 27.228 1.00 0.00 C ATOM 753 O THR A 49 15.465 30.878 26.513 1.00 0.00 O ATOM 754 CB THR A 49 14.980 34.078 26.052 1.00 0.00 C ATOM 755 OG1 THR A 49 14.555 33.430 24.873 1.00 0.00 O ATOM 756 CG2 THR A 49 15.574 35.432 25.657 1.00 0.00 C ATOM 0 H THR A 49 17.132 32.581 25.221 1.00 0.00 H new ATOM 0 HA THR A 49 16.212 33.717 27.782 1.00 0.00 H new ATOM 0 HB THR A 49 14.135 34.242 26.720 1.00 0.00 H new ATOM 0 HG1 THR A 49 13.743 32.913 25.058 1.00 0.00 H new ATOM 0 HG21 THR A 49 14.835 36.004 25.096 1.00 0.00 H new ATOM 0 HG22 THR A 49 15.854 35.982 26.555 1.00 0.00 H new ATOM 0 HG23 THR A 49 16.457 35.275 25.038 1.00 0.00 H new ATOM 764 N HIS A 50 14.550 31.856 28.323 1.00 0.00 N ATOM 765 CA HIS A 50 13.811 30.690 28.849 1.00 0.00 C ATOM 766 C HIS A 50 14.699 29.513 29.318 1.00 0.00 C ATOM 767 O HIS A 50 14.252 28.362 29.375 1.00 0.00 O ATOM 768 CB HIS A 50 12.668 30.263 27.910 1.00 0.00 C ATOM 769 CG HIS A 50 11.855 31.406 27.363 1.00 0.00 C ATOM 770 ND1 HIS A 50 12.177 32.167 26.236 1.00 0.00 N ATOM 771 CD2 HIS A 50 10.739 31.930 27.939 1.00 0.00 C ATOM 772 CE1 HIS A 50 11.249 33.134 26.167 1.00 0.00 C ATOM 773 NE2 HIS A 50 10.373 33.010 27.170 1.00 0.00 N ATOM 0 H HIS A 50 14.417 32.690 28.895 1.00 0.00 H new ATOM 0 HA HIS A 50 13.348 31.037 29.773 1.00 0.00 H new ATOM 0 HB2 HIS A 50 13.089 29.701 27.077 1.00 0.00 H new ATOM 0 HB3 HIS A 50 12.005 29.586 28.449 1.00 0.00 H new ATOM 0 HD2 HIS A 50 10.239 31.569 28.826 1.00 0.00 H new ATOM 0 HE1 HIS A 50 11.214 33.903 25.409 1.00 0.00 H new ATOM 0 HE2 HIS A 50 9.569 33.615 27.337 1.00 0.00 H new ATOM 781 N LEU A 51 15.950 29.805 29.686 1.00 0.00 N ATOM 782 CA LEU A 51 16.911 28.855 30.255 1.00 0.00 C ATOM 783 C LEU A 51 16.481 28.353 31.647 1.00 0.00 C ATOM 784 O LEU A 51 15.655 28.980 32.319 1.00 0.00 O ATOM 785 CB LEU A 51 18.301 29.515 30.373 1.00 0.00 C ATOM 786 CG LEU A 51 18.953 30.030 29.077 1.00 0.00 C ATOM 787 CD1 LEU A 51 20.327 30.601 29.437 1.00 0.00 C ATOM 788 CD2 LEU A 51 19.141 28.925 28.040 1.00 0.00 C ATOM 0 H LEU A 51 16.336 30.745 29.592 1.00 0.00 H new ATOM 0 HA LEU A 51 16.950 28.000 29.580 1.00 0.00 H new ATOM 0 HB2 LEU A 51 18.218 30.353 31.065 1.00 0.00 H new ATOM 0 HB3 LEU A 51 18.979 28.793 30.827 1.00 0.00 H new ATOM 0 HG LEU A 51 18.297 30.783 28.640 1.00 0.00 H new ATOM 0 HD11 LEU A 51 20.813 30.974 28.536 1.00 0.00 H new ATOM 0 HD12 LEU A 51 20.207 31.417 30.149 1.00 0.00 H new ATOM 0 HD13 LEU A 51 20.941 29.818 29.883 1.00 0.00 H new ATOM 0 HD21 LEU A 51 19.604 29.341 27.145 1.00 0.00 H new ATOM 0 HD22 LEU A 51 19.782 28.145 28.451 1.00 0.00 H new ATOM 0 HD23 LEU A 51 18.171 28.499 27.782 1.00 0.00 H new ATOM 800 N TYR A 52 17.095 27.253 32.085 1.00 0.00 N ATOM 801 CA TYR A 52 16.971 26.668 33.424 1.00 0.00 C ATOM 802 C TYR A 52 17.342 27.621 34.580 1.00 0.00 C ATOM 803 O TYR A 52 18.053 28.615 34.405 1.00 0.00 O ATOM 804 CB TYR A 52 17.820 25.380 33.478 1.00 0.00 C ATOM 805 CG TYR A 52 19.152 25.374 32.729 1.00 0.00 C ATOM 806 CD1 TYR A 52 20.136 26.349 32.992 1.00 0.00 C ATOM 807 CD2 TYR A 52 19.421 24.353 31.792 1.00 0.00 C ATOM 808 CE1 TYR A 52 21.391 26.284 32.355 1.00 0.00 C ATOM 809 CE2 TYR A 52 20.672 24.290 31.147 1.00 0.00 C ATOM 810 CZ TYR A 52 21.668 25.244 31.442 1.00 0.00 C ATOM 811 OH TYR A 52 22.900 25.143 30.876 1.00 0.00 O ATOM 0 H TYR A 52 17.724 26.718 31.487 1.00 0.00 H new ATOM 0 HA TYR A 52 15.915 26.448 33.580 1.00 0.00 H new ATOM 0 HB2 TYR A 52 18.023 25.156 34.525 1.00 0.00 H new ATOM 0 HB3 TYR A 52 17.213 24.562 33.089 1.00 0.00 H new ATOM 0 HD1 TYR A 52 19.927 27.150 33.686 1.00 0.00 H new ATOM 0 HD2 TYR A 52 18.664 23.616 31.568 1.00 0.00 H new ATOM 0 HE1 TYR A 52 22.142 27.031 32.566 1.00 0.00 H new ATOM 0 HE2 TYR A 52 20.868 23.510 30.426 1.00 0.00 H new ATOM 0 HH TYR A 52 22.925 25.671 30.051 1.00 0.00 H new ATOM 821 N GLU A 53 16.943 27.262 35.806 1.00 0.00 N ATOM 822 CA GLU A 53 17.269 28.008 37.038 1.00 0.00 C ATOM 823 C GLU A 53 18.784 28.113 37.321 1.00 0.00 C ATOM 824 O GLU A 53 19.206 28.973 38.097 1.00 0.00 O ATOM 825 CB GLU A 53 16.564 27.354 38.242 1.00 0.00 C ATOM 826 CG GLU A 53 15.032 27.489 38.221 1.00 0.00 C ATOM 827 CD GLU A 53 14.527 28.929 38.399 1.00 0.00 C ATOM 828 OE1 GLU A 53 15.153 29.736 39.129 1.00 0.00 O ATOM 829 OE2 GLU A 53 13.455 29.262 37.837 1.00 0.00 O1- ATOM 0 H GLU A 53 16.375 26.432 35.978 1.00 0.00 H new ATOM 0 HA GLU A 53 16.912 29.026 36.884 1.00 0.00 H new ATOM 0 HB2 GLU A 53 16.825 26.296 38.271 1.00 0.00 H new ATOM 0 HB3 GLU A 53 16.945 27.802 39.160 1.00 0.00 H new ATOM 0 HG2 GLU A 53 14.656 27.098 37.275 1.00 0.00 H new ATOM 0 HG3 GLU A 53 14.612 26.868 39.012 1.00 0.00 H new ATOM 836 N GLN A 54 19.617 27.288 36.672 1.00 0.00 N ATOM 837 CA GLN A 54 21.087 27.340 36.779 1.00 0.00 C ATOM 838 C GLN A 54 21.737 28.509 36.006 1.00 0.00 C ATOM 839 O GLN A 54 22.951 28.710 36.118 1.00 0.00 O ATOM 840 CB GLN A 54 21.719 26.017 36.297 1.00 0.00 C ATOM 841 CG GLN A 54 21.020 24.730 36.763 1.00 0.00 C ATOM 842 CD GLN A 54 20.851 24.631 38.277 1.00 0.00 C ATOM 843 OE1 GLN A 54 21.729 25.002 39.049 1.00 0.00 O ATOM 844 NE2 GLN A 54 19.749 24.100 38.758 1.00 0.00 N ATOM 0 H GLN A 54 19.286 26.553 36.047 1.00 0.00 H new ATOM 0 HA GLN A 54 21.286 27.502 37.838 1.00 0.00 H new ATOM 0 HB2 GLN A 54 21.739 26.022 35.207 1.00 0.00 H new ATOM 0 HB3 GLN A 54 22.755 25.987 36.635 1.00 0.00 H new ATOM 0 HG2 GLN A 54 20.038 24.671 36.293 1.00 0.00 H new ATOM 0 HG3 GLN A 54 21.593 23.871 36.414 1.00 0.00 H new ATOM 0 HE21 GLN A 54 19.014 23.789 38.123 1.00 0.00 H new ATOM 0 HE22 GLN A 54 19.629 23.999 39.766 1.00 0.00 H new ATOM 853 N ALA A 55 20.979 29.243 35.179 1.00 0.00 N ATOM 854 CA ALA A 55 21.512 30.317 34.342 1.00 0.00 C ATOM 855 C ALA A 55 21.968 31.550 35.144 1.00 0.00 C ATOM 856 O ALA A 55 21.500 31.819 36.255 1.00 0.00 O ATOM 857 CB ALA A 55 20.475 30.706 33.288 1.00 0.00 C ATOM 0 H ALA A 55 19.974 29.104 35.074 1.00 0.00 H new ATOM 0 HA ALA A 55 22.409 29.932 33.857 1.00 0.00 H new ATOM 0 HB1 ALA A 55 20.873 31.507 32.664 1.00 0.00 H new ATOM 0 HB2 ALA A 55 20.246 29.841 32.666 1.00 0.00 H new ATOM 0 HB3 ALA A 55 19.565 31.048 33.781 1.00 0.00 H new ATOM 863 N VAL A 56 22.876 32.322 34.546 1.00 0.00 N ATOM 864 CA VAL A 56 23.552 33.467 35.170 1.00 0.00 C ATOM 865 C VAL A 56 24.092 34.445 34.119 1.00 0.00 C ATOM 866 O VAL A 56 24.302 34.078 32.960 1.00 0.00 O ATOM 867 CB VAL A 56 24.661 32.943 36.113 1.00 0.00 C ATOM 868 CG1 VAL A 56 25.778 32.208 35.366 1.00 0.00 C ATOM 869 CG2 VAL A 56 25.307 34.036 36.969 1.00 0.00 C ATOM 0 H VAL A 56 23.173 32.165 33.583 1.00 0.00 H new ATOM 0 HA VAL A 56 22.833 34.035 35.761 1.00 0.00 H new ATOM 0 HB VAL A 56 24.134 32.248 36.766 1.00 0.00 H new ATOM 0 HG11 VAL A 56 26.527 31.863 36.079 1.00 0.00 H new ATOM 0 HG12 VAL A 56 25.360 31.352 34.837 1.00 0.00 H new ATOM 0 HG13 VAL A 56 26.243 32.885 34.650 1.00 0.00 H new ATOM 0 HG21 VAL A 56 26.075 33.594 37.604 1.00 0.00 H new ATOM 0 HG22 VAL A 56 25.760 34.786 36.320 1.00 0.00 H new ATOM 0 HG23 VAL A 56 24.547 34.507 37.592 1.00 0.00 H new ATOM 879 N VAL A 57 24.280 35.706 34.513 1.00 0.00 N ATOM 880 CA VAL A 57 25.034 36.713 33.740 1.00 0.00 C ATOM 881 C VAL A 57 26.533 36.594 34.085 1.00 0.00 C ATOM 882 O VAL A 57 27.081 35.498 34.014 1.00 0.00 O ATOM 883 CB VAL A 57 24.413 38.126 33.849 1.00 0.00 C ATOM 884 CG1 VAL A 57 23.050 38.148 33.145 1.00 0.00 C ATOM 885 CG2 VAL A 57 24.210 38.637 35.284 1.00 0.00 C ATOM 0 H VAL A 57 23.909 36.069 35.391 1.00 0.00 H new ATOM 0 HA VAL A 57 24.956 36.512 32.672 1.00 0.00 H new ATOM 0 HB VAL A 57 25.137 38.789 33.376 1.00 0.00 H new ATOM 0 HG11 VAL A 57 22.616 39.145 33.224 1.00 0.00 H new ATOM 0 HG12 VAL A 57 23.179 37.891 32.094 1.00 0.00 H new ATOM 0 HG13 VAL A 57 22.385 37.424 33.617 1.00 0.00 H new ATOM 0 HG21 VAL A 57 23.770 39.634 35.256 1.00 0.00 H new ATOM 0 HG22 VAL A 57 23.544 37.961 35.820 1.00 0.00 H new ATOM 0 HG23 VAL A 57 25.172 38.679 35.795 1.00 0.00 H new ATOM 895 N TRP A 58 27.227 37.670 34.458 1.00 0.00 N ATOM 896 CA TRP A 58 28.660 37.641 34.791 1.00 0.00 C ATOM 897 C TRP A 58 29.091 36.860 36.071 1.00 0.00 C ATOM 898 O TRP A 58 30.201 36.314 36.044 1.00 0.00 O ATOM 899 CB TRP A 58 29.190 39.087 34.757 1.00 0.00 C ATOM 900 CG TRP A 58 28.276 40.168 35.268 1.00 0.00 C ATOM 901 CD1 TRP A 58 27.395 40.872 34.517 1.00 0.00 C ATOM 902 CD2 TRP A 58 28.115 40.671 36.631 1.00 0.00 C ATOM 903 NE1 TRP A 58 26.675 41.736 35.319 1.00 0.00 N ATOM 904 CE2 TRP A 58 27.058 41.632 36.636 1.00 0.00 C ATOM 905 CE3 TRP A 58 28.749 40.413 37.866 1.00 0.00 C ATOM 906 CZ2 TRP A 58 26.629 42.274 37.806 1.00 0.00 C ATOM 907 CZ3 TRP A 58 28.336 41.066 39.044 1.00 0.00 C ATOM 908 CH2 TRP A 58 27.276 41.988 39.020 1.00 0.00 C ATOM 0 H TRP A 58 26.810 38.597 34.540 1.00 0.00 H new ATOM 0 HA TRP A 58 29.134 37.028 34.025 1.00 0.00 H new ATOM 0 HB2 TRP A 58 30.112 39.122 35.337 1.00 0.00 H new ATOM 0 HB3 TRP A 58 29.453 39.326 33.726 1.00 0.00 H new ATOM 0 HD1 TRP A 58 27.274 40.772 33.448 1.00 0.00 H new ATOM 0 HE1 TRP A 58 25.952 42.370 34.978 1.00 0.00 H new ATOM 0 HE3 TRP A 58 29.563 39.704 37.908 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 25.812 42.979 37.775 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 28.840 40.856 39.976 1.00 0.00 H new ATOM 0 HH2 TRP A 58 26.960 42.475 39.931 1.00 0.00 H new ATOM 919 N PRO A 59 28.315 36.744 37.178 1.00 0.00 N ATOM 920 CA PRO A 59 28.799 36.177 38.448 1.00 0.00 C ATOM 921 C PRO A 59 28.660 34.639 38.536 1.00 0.00 C ATOM 922 O PRO A 59 28.079 34.093 39.483 1.00 0.00 O ATOM 923 CB PRO A 59 28.023 36.930 39.535 1.00 0.00 C ATOM 924 CG PRO A 59 26.657 37.099 38.885 1.00 0.00 C ATOM 925 CD PRO A 59 26.999 37.331 37.413 1.00 0.00 C ATOM 0 HA PRO A 59 29.874 36.314 38.560 1.00 0.00 H new ATOM 0 HB2 PRO A 59 27.966 36.362 40.464 1.00 0.00 H new ATOM 0 HB3 PRO A 59 28.483 37.889 39.775 1.00 0.00 H new ATOM 0 HG2 PRO A 59 26.034 36.214 39.020 1.00 0.00 H new ATOM 0 HG3 PRO A 59 26.110 37.941 39.309 1.00 0.00 H new ATOM 0 HD2 PRO A 59 26.251 36.871 36.767 1.00 0.00 H new ATOM 0 HD3 PRO A 59 27.006 38.396 37.183 1.00 0.00 H new ATOM 933 N LEU A 60 29.207 33.918 37.551 1.00 0.00 N ATOM 934 CA LEU A 60 29.278 32.449 37.524 1.00 0.00 C ATOM 935 C LEU A 60 30.015 31.892 38.770 1.00 0.00 C ATOM 936 O LEU A 60 31.137 32.336 39.046 1.00 0.00 O ATOM 937 CB LEU A 60 30.003 32.028 36.230 1.00 0.00 C ATOM 938 CG LEU A 60 30.094 30.507 35.989 1.00 0.00 C ATOM 939 CD1 LEU A 60 28.802 29.932 35.411 1.00 0.00 C ATOM 940 CD2 LEU A 60 31.218 30.193 35.005 1.00 0.00 C ATOM 0 H LEU A 60 29.625 34.350 36.727 1.00 0.00 H new ATOM 0 HA LEU A 60 28.269 32.037 37.544 1.00 0.00 H new ATOM 0 HB2 LEU A 60 29.491 32.483 35.382 1.00 0.00 H new ATOM 0 HB3 LEU A 60 31.013 32.437 36.250 1.00 0.00 H new ATOM 0 HG LEU A 60 30.283 30.054 36.962 1.00 0.00 H new ATOM 0 HD11 LEU A 60 28.917 28.859 35.260 1.00 0.00 H new ATOM 0 HD12 LEU A 60 27.981 30.115 36.104 1.00 0.00 H new ATOM 0 HD13 LEU A 60 28.585 30.412 34.457 1.00 0.00 H new ATOM 0 HD21 LEU A 60 31.271 29.116 34.844 1.00 0.00 H new ATOM 0 HD22 LEU A 60 31.021 30.692 34.056 1.00 0.00 H new ATOM 0 HD23 LEU A 60 32.166 30.546 35.411 1.00 0.00 H new ATOM 952 N PRO A 61 29.458 30.911 39.509 1.00 0.00 N ATOM 953 CA PRO A 61 30.097 30.372 40.715 1.00 0.00 C ATOM 954 C PRO A 61 31.371 29.552 40.439 1.00 0.00 C ATOM 955 O PRO A 61 32.242 29.436 41.300 1.00 0.00 O ATOM 956 CB PRO A 61 29.015 29.528 41.404 1.00 0.00 C ATOM 957 CG PRO A 61 28.098 29.100 40.260 1.00 0.00 C ATOM 958 CD PRO A 61 28.148 30.302 39.319 1.00 0.00 C ATOM 0 HA PRO A 61 30.454 31.187 41.345 1.00 0.00 H new ATOM 0 HB2 PRO A 61 29.445 28.666 41.915 1.00 0.00 H new ATOM 0 HB3 PRO A 61 28.475 30.106 42.154 1.00 0.00 H new ATOM 0 HG2 PRO A 61 28.454 28.191 39.775 1.00 0.00 H new ATOM 0 HG3 PRO A 61 27.084 28.900 40.607 1.00 0.00 H new ATOM 0 HD2 PRO A 61 28.009 29.992 38.283 1.00 0.00 H new ATOM 0 HD3 PRO A 61 27.352 31.010 39.549 1.00 0.00 H new ATOM 966 N ASN A 62 31.506 28.977 39.241 1.00 0.00 N ATOM 967 CA ASN A 62 32.553 27.997 38.924 1.00 0.00 C ATOM 968 C ASN A 62 33.928 28.624 38.626 1.00 0.00 C ATOM 969 O ASN A 62 34.955 28.119 39.084 1.00 0.00 O ATOM 970 CB ASN A 62 32.064 27.155 37.734 1.00 0.00 C ATOM 971 CG ASN A 62 30.710 26.519 37.992 1.00 0.00 C ATOM 972 OD1 ASN A 62 29.687 26.981 37.503 1.00 0.00 O ATOM 973 ND2 ASN A 62 30.653 25.508 38.825 1.00 0.00 N ATOM 0 H ASN A 62 30.887 29.179 38.456 1.00 0.00 H new ATOM 0 HA ASN A 62 32.715 27.378 39.807 1.00 0.00 H new ATOM 0 HB2 ASN A 62 32.003 27.786 36.847 1.00 0.00 H new ATOM 0 HB3 ASN A 62 32.794 26.374 37.520 1.00 0.00 H new ATOM 0 HD21 ASN A 62 29.751 25.100 39.071 1.00 0.00 H new ATOM 0 HD22 ASN A 62 31.511 25.130 39.227 1.00 0.00 H new ATOM 980 N LYS A 63 33.934 29.700 37.829 1.00 0.00 N ATOM 981 CA LYS A 63 35.114 30.385 37.264 1.00 0.00 C ATOM 982 C LYS A 63 34.860 31.900 37.164 1.00 0.00 C ATOM 983 O LYS A 63 33.696 32.313 37.174 1.00 0.00 O ATOM 984 CB LYS A 63 35.450 29.787 35.877 1.00 0.00 C ATOM 985 CG LYS A 63 35.646 28.257 35.832 1.00 0.00 C ATOM 986 CD LYS A 63 36.900 27.758 36.565 1.00 0.00 C ATOM 987 CE LYS A 63 36.744 26.275 36.905 1.00 0.00 C ATOM 988 NZ LYS A 63 37.861 25.759 37.729 1.00 0.00 N1+ ATOM 0 H LYS A 63 33.063 30.147 37.541 1.00 0.00 H new ATOM 0 HA LYS A 63 35.967 30.232 37.925 1.00 0.00 H new ATOM 0 HB2 LYS A 63 34.650 30.052 35.185 1.00 0.00 H new ATOM 0 HB3 LYS A 63 36.360 30.261 35.509 1.00 0.00 H new ATOM 0 HG2 LYS A 63 34.770 27.777 36.268 1.00 0.00 H new ATOM 0 HG3 LYS A 63 35.698 27.940 34.791 1.00 0.00 H new ATOM 0 HD2 LYS A 63 37.781 27.907 35.941 1.00 0.00 H new ATOM 0 HD3 LYS A 63 37.054 28.336 37.477 1.00 0.00 H new ATOM 0 HE2 LYS A 63 35.805 26.125 37.438 1.00 0.00 H new ATOM 0 HE3 LYS A 63 36.682 25.699 35.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 37.706 24.751 37.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 38.756 25.875 37.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 37.906 26.288 38.623 1.00 0.00 H new ATOM 1002 N ARG A 64 35.918 32.719 37.064 1.00 0.00 N ATOM 1003 CA ARG A 64 35.860 34.196 37.139 1.00 0.00 C ATOM 1004 C ARG A 64 36.504 34.886 35.927 1.00 0.00 C ATOM 1005 O ARG A 64 37.720 34.824 35.749 1.00 0.00 O ATOM 1006 CB ARG A 64 36.528 34.646 38.457 1.00 0.00 C ATOM 1007 CG ARG A 64 36.529 36.164 38.742 1.00 0.00 C ATOM 1008 CD ARG A 64 35.209 36.718 39.303 1.00 0.00 C ATOM 1009 NE ARG A 64 34.126 36.798 38.302 1.00 0.00 N ATOM 1010 CZ ARG A 64 33.656 37.886 37.716 1.00 0.00 C ATOM 1011 NH1 ARG A 64 34.198 39.059 37.828 1.00 0.00 N1+ ATOM 1012 NH2 ARG A 64 32.594 37.836 36.976 1.00 0.00 N ATOM 0 H ARG A 64 36.865 32.368 36.925 1.00 0.00 H new ATOM 0 HA ARG A 64 34.813 34.499 37.123 1.00 0.00 H new ATOM 0 HB2 ARG A 64 36.026 34.143 39.284 1.00 0.00 H new ATOM 0 HB3 ARG A 64 37.561 34.298 38.453 1.00 0.00 H new ATOM 0 HG2 ARG A 64 37.329 36.386 39.449 1.00 0.00 H new ATOM 0 HG3 ARG A 64 36.764 36.692 37.818 1.00 0.00 H new ATOM 0 HD2 ARG A 64 34.882 36.087 40.129 1.00 0.00 H new ATOM 0 HD3 ARG A 64 35.387 37.712 39.713 1.00 0.00 H new ATOM 0 HE ARG A 64 33.692 35.915 38.033 1.00 0.00 H new ATOM 0 HH11 ARG A 64 35.037 39.181 38.395 1.00 0.00 H new ATOM 0 HH12 ARG A 64 33.785 39.859 37.349 1.00 0.00 H new ATOM 0 HH21 ARG A 64 32.109 36.949 36.839 1.00 0.00 H new ATOM 0 HH22 ARG A 64 32.243 38.683 36.530 1.00 0.00 H new