USER MOD reduce.3.24.130724 H: found=0, std=0, add=397, rem=0, adj=17 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 51 SER OG : rot 99:sc= -1.99! USER MOD Set 1.2: A 52 HIS :FLIP no HE2:sc= -15.6! C(o=-25!,f=-18!) USER MOD Set 2.1: A 17 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 33 ASN : amide:sc= -3.19 K(o=-3.5,f=-11!) USER MOD Set 2.3: A 36 ASN :FLIP amide:sc= -0.356 F(o=-4.1,f=-3.5) USER MOD Set 3.1: A 11 TYR OH : rot 120:sc= -1.41! USER MOD Set 3.2: A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LEU N :NH3+ -151:sc= -0.0535 (180deg=-0.626) USER MOD Single : A 5 SER OG : rot 73:sc= 0.0445 USER MOD Single : A 9 SER OG : rot -48:sc= 0.0312 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 150:sc= 0 USER MOD Single : A 26 SER OG : rot -47:sc= 0.0514 USER MOD Single : A 28 ASN :FLIP amide:sc= -0.342! C(o=-1.9!,f=-0.34!) USER MOD Single : A 29 LYS NZ :NH3+ -179:sc= 0.0328 (180deg=0.0327) USER MOD Single : A 30 THR OG1 : rot -4:sc= 0.784 USER MOD Single : A 31 TYR OH : rot 30:sc= -0.816 USER MOD Single : A 39 ASN : amide:sc= -5.67! C(o=-5.7!,f=-10!) USER MOD Single : A 44 SER OG : rot -64:sc= 0.938 USER MOD Single : A 45 ASN : amide:sc= -0.383 K(o=-0.38,f=-2.7!) USER MOD Single : A 47 THR OG1 : rot -80:sc= 0.699 USER MOD Single : A 49 THR OG1 : rot 70:sc= -1.23! USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 9.670 13.389 9.651 1.00 0.00 N ATOM 2 CA LEU A 1 8.776 12.599 8.759 1.00 0.00 C ATOM 3 C LEU A 1 9.626 11.741 7.821 1.00 0.00 C ATOM 4 O LEU A 1 10.755 11.408 8.121 1.00 0.00 O ATOM 5 CB LEU A 1 7.906 13.551 7.934 1.00 0.00 C ATOM 6 CG LEU A 1 7.212 14.546 8.865 1.00 0.00 C ATOM 7 CD1 LEU A 1 6.266 15.433 8.052 1.00 0.00 C ATOM 8 CD2 LEU A 1 6.409 13.781 9.922 1.00 0.00 C ATOM 0 H1 LEU A 1 9.187 13.570 10.554 1.00 0.00 H new ATOM 0 H2 LEU A 1 10.545 12.855 9.827 1.00 0.00 H new ATOM 0 H3 LEU A 1 9.903 14.294 9.195 1.00 0.00 H new ATOM 0 HA LEU A 1 8.136 11.955 9.362 1.00 0.00 H new ATOM 0 HB2 LEU A 1 8.520 14.084 7.208 1.00 0.00 H new ATOM 0 HB3 LEU A 1 7.164 12.986 7.370 1.00 0.00 H new ATOM 0 HG LEU A 1 7.962 15.167 9.355 1.00 0.00 H new ATOM 0 HD11 LEU A 1 5.772 16.142 8.716 1.00 0.00 H new ATOM 0 HD12 LEU A 1 6.835 15.978 7.299 1.00 0.00 H new ATOM 0 HD13 LEU A 1 5.516 14.812 7.562 1.00 0.00 H new ATOM 0 HD21 LEU A 1 5.914 14.490 10.586 1.00 0.00 H new ATOM 0 HD22 LEU A 1 5.660 13.160 9.431 1.00 0.00 H new ATOM 0 HD23 LEU A 1 7.081 13.149 10.502 1.00 0.00 H new ATOM 22 N ALA A 2 9.093 11.379 6.686 1.00 0.00 N ATOM 23 CA ALA A 2 9.873 10.544 5.731 1.00 0.00 C ATOM 24 C ALA A 2 9.073 10.359 4.441 1.00 0.00 C ATOM 25 O ALA A 2 8.065 11.003 4.226 1.00 0.00 O ATOM 26 CB ALA A 2 10.148 9.176 6.359 1.00 0.00 C ATOM 0 H ALA A 2 8.152 11.625 6.380 1.00 0.00 H new ATOM 0 HA ALA A 2 10.817 11.039 5.504 1.00 0.00 H new ATOM 0 HB1 ALA A 2 10.719 8.563 5.661 1.00 0.00 H new ATOM 0 HB2 ALA A 2 10.719 9.306 7.279 1.00 0.00 H new ATOM 0 HB3 ALA A 2 9.203 8.683 6.585 1.00 0.00 H new ATOM 32 N ALA A 3 9.515 9.485 3.578 1.00 0.00 N ATOM 33 CA ALA A 3 8.782 9.261 2.300 1.00 0.00 C ATOM 34 C ALA A 3 7.308 8.985 2.601 1.00 0.00 C ATOM 35 O ALA A 3 6.975 8.307 3.552 1.00 0.00 O ATOM 36 CB ALA A 3 9.385 8.059 1.570 1.00 0.00 C ATOM 0 H ALA A 3 10.352 8.916 3.703 1.00 0.00 H new ATOM 0 HA ALA A 3 8.867 10.148 1.672 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.849 7.895 0.635 1.00 0.00 H new ATOM 0 HB2 ALA A 3 10.436 8.253 1.357 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.300 7.172 2.198 1.00 0.00 H new ATOM 42 N VAL A 4 6.423 9.503 1.795 1.00 0.00 N ATOM 43 CA VAL A 4 4.973 9.266 2.037 1.00 0.00 C ATOM 44 C VAL A 4 4.319 8.766 0.747 1.00 0.00 C ATOM 45 O VAL A 4 3.505 9.441 0.149 1.00 0.00 O ATOM 46 CB VAL A 4 4.309 10.570 2.483 1.00 0.00 C ATOM 47 CG1 VAL A 4 4.507 10.754 3.988 1.00 0.00 C ATOM 48 CG2 VAL A 4 4.945 11.746 1.740 1.00 0.00 C ATOM 0 H VAL A 4 6.641 10.079 0.982 1.00 0.00 H new ATOM 0 HA VAL A 4 4.850 8.516 2.819 1.00 0.00 H new ATOM 0 HB VAL A 4 3.243 10.530 2.258 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.034 11.683 4.306 1.00 0.00 H new ATOM 0 HG12 VAL A 4 4.055 9.916 4.519 1.00 0.00 H new ATOM 0 HG13 VAL A 4 5.573 10.794 4.213 1.00 0.00 H new ATOM 0 HG21 VAL A 4 4.472 12.675 2.057 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.011 11.785 1.966 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.806 11.616 0.667 1.00 0.00 H new ATOM 58 N SER A 5 4.672 7.587 0.315 1.00 0.00 N ATOM 59 CA SER A 5 4.073 7.038 -0.935 1.00 0.00 C ATOM 60 C SER A 5 4.874 5.814 -1.389 1.00 0.00 C ATOM 61 O SER A 5 6.068 5.885 -1.600 1.00 0.00 O ATOM 62 CB SER A 5 4.107 8.103 -2.031 1.00 0.00 C ATOM 63 OG SER A 5 2.777 8.400 -2.436 1.00 0.00 O ATOM 0 H SER A 5 5.350 6.979 0.774 1.00 0.00 H new ATOM 0 HA SER A 5 3.040 6.748 -0.744 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.598 9.004 -1.664 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.688 7.748 -2.882 1.00 0.00 H new ATOM 0 HG SER A 5 2.331 8.923 -1.737 1.00 0.00 H new ATOM 69 N VAL A 6 4.223 4.693 -1.543 1.00 0.00 N ATOM 70 CA VAL A 6 4.945 3.467 -1.986 1.00 0.00 C ATOM 71 C VAL A 6 5.014 3.441 -3.513 1.00 0.00 C ATOM 72 O VAL A 6 4.242 4.088 -4.191 1.00 0.00 O ATOM 73 CB VAL A 6 4.198 2.227 -1.493 1.00 0.00 C ATOM 74 CG1 VAL A 6 5.028 0.979 -1.796 1.00 0.00 C ATOM 75 CG2 VAL A 6 3.968 2.333 0.018 1.00 0.00 C ATOM 0 H VAL A 6 3.223 4.574 -1.381 1.00 0.00 H new ATOM 0 HA VAL A 6 5.954 3.473 -1.574 1.00 0.00 H new ATOM 0 HB VAL A 6 3.236 2.157 -2.001 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.496 0.094 -1.445 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.190 0.902 -2.871 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.990 1.050 -1.288 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.436 1.449 0.368 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.929 2.404 0.528 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.376 3.222 0.234 1.00 0.00 H new ATOM 85 N ASP A 7 5.932 2.692 -4.061 1.00 0.00 N ATOM 86 CA ASP A 7 6.047 2.619 -5.544 1.00 0.00 C ATOM 87 C ASP A 7 5.054 1.582 -6.073 1.00 0.00 C ATOM 88 O ASP A 7 4.913 0.509 -5.522 1.00 0.00 O ATOM 89 CB ASP A 7 7.472 2.206 -5.925 1.00 0.00 C ATOM 90 CG ASP A 7 7.769 2.649 -7.358 1.00 0.00 C ATOM 91 OD1 ASP A 7 7.413 3.765 -7.700 1.00 0.00 O ATOM 92 OD2 ASP A 7 8.350 1.864 -8.091 1.00 0.00 O ATOM 0 H ASP A 7 6.607 2.128 -3.545 1.00 0.00 H new ATOM 0 HA ASP A 7 5.826 3.593 -5.979 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.188 2.657 -5.238 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.584 1.125 -5.837 1.00 0.00 H new ATOM 97 N CYS A 8 4.365 1.890 -7.136 1.00 0.00 N ATOM 98 CA CYS A 8 3.384 0.917 -7.691 1.00 0.00 C ATOM 99 C CYS A 8 3.753 0.590 -9.139 1.00 0.00 C ATOM 100 O CYS A 8 2.903 0.515 -10.005 1.00 0.00 O ATOM 101 CB CYS A 8 1.979 1.524 -7.643 1.00 0.00 C ATOM 102 SG CYS A 8 1.305 1.330 -5.977 1.00 0.00 S ATOM 0 H CYS A 8 4.439 2.772 -7.644 1.00 0.00 H new ATOM 0 HA CYS A 8 3.403 0.003 -7.098 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.016 2.579 -7.913 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.332 1.032 -8.370 1.00 0.00 H new ATOM 107 N SER A 9 5.016 0.396 -9.407 1.00 0.00 N ATOM 108 CA SER A 9 5.441 0.074 -10.801 1.00 0.00 C ATOM 109 C SER A 9 5.425 -1.442 -11.007 1.00 0.00 C ATOM 110 O SER A 9 5.942 -1.953 -11.980 1.00 0.00 O ATOM 111 CB SER A 9 6.854 0.607 -11.043 1.00 0.00 C ATOM 112 OG SER A 9 7.055 0.788 -12.439 1.00 0.00 O ATOM 0 H SER A 9 5.771 0.446 -8.723 1.00 0.00 H new ATOM 0 HA SER A 9 4.752 0.542 -11.504 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.993 1.552 -10.518 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.591 -0.090 -10.645 1.00 0.00 H new ATOM 0 HG SER A 9 6.769 -0.018 -12.918 1.00 0.00 H new ATOM 118 N GLU A 10 4.831 -2.160 -10.099 1.00 0.00 N ATOM 119 CA GLU A 10 4.769 -3.642 -10.235 1.00 0.00 C ATOM 120 C GLU A 10 3.421 -4.131 -9.707 1.00 0.00 C ATOM 121 O GLU A 10 3.295 -5.234 -9.214 1.00 0.00 O ATOM 122 CB GLU A 10 5.896 -4.286 -9.423 1.00 0.00 C ATOM 123 CG GLU A 10 7.234 -3.662 -9.823 1.00 0.00 C ATOM 124 CD GLU A 10 7.568 -2.515 -8.868 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.802 -1.568 -8.819 1.00 0.00 O ATOM 126 OE2 GLU A 10 8.586 -2.603 -8.202 1.00 0.00 O ATOM 0 H GLU A 10 4.383 -1.784 -9.264 1.00 0.00 H new ATOM 0 HA GLU A 10 4.882 -3.918 -11.283 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.719 -4.141 -8.357 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.917 -5.361 -9.599 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.022 -4.415 -9.794 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.184 -3.293 -10.848 1.00 0.00 H new ATOM 133 N TYR A 11 2.414 -3.309 -9.804 1.00 0.00 N ATOM 134 CA TYR A 11 1.077 -3.697 -9.312 1.00 0.00 C ATOM 135 C TYR A 11 0.060 -3.500 -10.448 1.00 0.00 C ATOM 136 O TYR A 11 0.326 -2.799 -11.403 1.00 0.00 O ATOM 137 CB TYR A 11 0.741 -2.821 -8.100 1.00 0.00 C ATOM 138 CG TYR A 11 1.589 -3.274 -6.928 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.163 -4.327 -6.105 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.811 -2.641 -6.670 1.00 0.00 C ATOM 141 CE1 TYR A 11 1.963 -4.743 -5.028 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.606 -3.055 -5.596 1.00 0.00 C ATOM 143 CZ TYR A 11 3.184 -4.105 -4.777 1.00 0.00 C ATOM 144 OH TYR A 11 3.975 -4.512 -3.721 1.00 0.00 O ATOM 0 H TYR A 11 2.468 -2.375 -10.209 1.00 0.00 H new ATOM 0 HA TYR A 11 1.050 -4.743 -9.006 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.936 -1.772 -8.325 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.318 -2.903 -7.855 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.221 -4.818 -6.299 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.141 -1.830 -7.302 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.637 -5.554 -4.394 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.547 -2.562 -5.400 1.00 0.00 H new ATOM 0 HH TYR A 11 4.845 -4.809 -4.060 1.00 0.00 H new ATOM 154 N PRO A 12 -1.054 -4.167 -10.323 1.00 0.00 N ATOM 155 CA PRO A 12 -1.348 -5.007 -9.158 1.00 0.00 C ATOM 156 C PRO A 12 -0.692 -6.383 -9.304 1.00 0.00 C ATOM 157 O PRO A 12 -0.319 -6.794 -10.384 1.00 0.00 O ATOM 158 CB PRO A 12 -2.875 -5.116 -9.175 1.00 0.00 C ATOM 159 CG PRO A 12 -3.321 -4.825 -10.632 1.00 0.00 C ATOM 160 CD PRO A 12 -2.116 -4.179 -11.346 1.00 0.00 C ATOM 0 HA PRO A 12 -0.966 -4.596 -8.224 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.197 -6.109 -8.862 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.323 -4.403 -8.483 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.621 -5.744 -11.135 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.182 -4.157 -10.647 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.818 -4.753 -12.223 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.350 -3.171 -11.689 1.00 0.00 H new ATOM 168 N LYS A 13 -0.548 -7.092 -8.220 1.00 0.00 N ATOM 169 CA LYS A 13 0.085 -8.440 -8.286 1.00 0.00 C ATOM 170 C LYS A 13 -0.874 -9.472 -7.685 1.00 0.00 C ATOM 171 O LYS A 13 -1.592 -9.175 -6.752 1.00 0.00 O ATOM 172 CB LYS A 13 1.402 -8.440 -7.495 1.00 0.00 C ATOM 173 CG LYS A 13 1.843 -7.004 -7.194 1.00 0.00 C ATOM 174 CD LYS A 13 3.349 -6.978 -6.923 1.00 0.00 C ATOM 175 CE LYS A 13 3.688 -7.989 -5.827 1.00 0.00 C ATOM 176 NZ LYS A 13 5.129 -7.871 -5.470 1.00 0.00 N ATOM 0 H LYS A 13 -0.842 -6.796 -7.289 1.00 0.00 H new ATOM 0 HA LYS A 13 0.296 -8.692 -9.325 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.274 -8.991 -6.563 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.176 -8.953 -8.065 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.603 -6.355 -8.036 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.301 -6.619 -6.330 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.897 -7.216 -7.834 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.657 -5.978 -6.618 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.069 -7.810 -4.948 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.469 -9.000 -6.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.359 -8.559 -4.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.712 -8.063 -6.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.324 -6.909 -5.126 1.00 0.00 H new ATOM 190 N PRO A 14 -0.865 -10.658 -8.244 1.00 0.00 N ATOM 191 CA PRO A 14 -1.737 -11.760 -7.790 1.00 0.00 C ATOM 192 C PRO A 14 -1.182 -12.418 -6.523 1.00 0.00 C ATOM 193 O PRO A 14 -1.588 -13.500 -6.146 1.00 0.00 O ATOM 194 CB PRO A 14 -1.711 -12.742 -8.964 1.00 0.00 C ATOM 195 CG PRO A 14 -0.413 -12.442 -9.749 1.00 0.00 C ATOM 196 CD PRO A 14 0.004 -11.006 -9.391 1.00 0.00 C ATOM 0 HA PRO A 14 -2.742 -11.423 -7.534 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.722 -13.773 -8.610 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.588 -12.614 -9.598 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.372 -13.150 -9.482 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.579 -12.540 -10.822 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.059 -10.951 -9.124 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.148 -10.325 -10.229 1.00 0.00 H new ATOM 204 N ALA A 15 -0.261 -11.777 -5.867 1.00 0.00 N ATOM 205 CA ALA A 15 0.318 -12.364 -4.627 1.00 0.00 C ATOM 206 C ALA A 15 0.910 -11.250 -3.760 1.00 0.00 C ATOM 207 O ALA A 15 1.281 -10.199 -4.244 1.00 0.00 O ATOM 208 CB ALA A 15 1.419 -13.359 -5.002 1.00 0.00 C ATOM 0 H ALA A 15 0.119 -10.869 -6.135 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.464 -12.879 -4.069 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.844 -13.790 -4.096 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.997 -14.153 -5.618 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.201 -12.843 -5.560 1.00 0.00 H new ATOM 214 N CYS A 16 1.000 -11.475 -2.478 1.00 0.00 N ATOM 215 CA CYS A 16 1.569 -10.435 -1.572 1.00 0.00 C ATOM 216 C CYS A 16 2.802 -10.996 -0.860 1.00 0.00 C ATOM 217 O CYS A 16 2.822 -12.133 -0.434 1.00 0.00 O ATOM 218 CB CYS A 16 0.519 -10.029 -0.533 1.00 0.00 C ATOM 219 SG CYS A 16 0.209 -8.255 -0.659 1.00 0.00 S ATOM 0 H CYS A 16 0.704 -12.335 -2.017 1.00 0.00 H new ATOM 0 HA CYS A 16 1.854 -9.562 -2.158 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.405 -10.584 -0.697 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.867 -10.279 0.469 1.00 0.00 H new ATOM 224 N THR A 17 3.831 -10.204 -0.725 1.00 0.00 N ATOM 225 CA THR A 17 5.064 -10.689 -0.041 1.00 0.00 C ATOM 226 C THR A 17 4.719 -11.109 1.389 1.00 0.00 C ATOM 227 O THR A 17 3.609 -11.512 1.675 1.00 0.00 O ATOM 228 CB THR A 17 6.104 -9.568 -0.012 1.00 0.00 C ATOM 229 OG1 THR A 17 5.637 -8.513 0.818 1.00 0.00 O ATOM 230 CG2 THR A 17 6.329 -9.044 -1.431 1.00 0.00 C ATOM 0 H THR A 17 3.871 -9.241 -1.059 1.00 0.00 H new ATOM 0 HA THR A 17 5.470 -11.544 -0.581 1.00 0.00 H new ATOM 0 HB THR A 17 7.044 -9.952 0.384 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.303 -7.794 0.839 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.070 -8.245 -1.411 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.687 -9.855 -2.066 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.391 -8.658 -1.829 1.00 0.00 H new ATOM 238 N LEU A 18 5.659 -11.022 2.293 1.00 0.00 N ATOM 239 CA LEU A 18 5.369 -11.424 3.697 1.00 0.00 C ATOM 240 C LEU A 18 5.736 -10.287 4.656 1.00 0.00 C ATOM 241 O LEU A 18 5.134 -10.136 5.699 1.00 0.00 O ATOM 242 CB LEU A 18 6.179 -12.674 4.052 1.00 0.00 C ATOM 243 CG LEU A 18 5.722 -13.844 3.178 1.00 0.00 C ATOM 244 CD1 LEU A 18 6.939 -14.491 2.512 1.00 0.00 C ATOM 245 CD2 LEU A 18 5.007 -14.881 4.048 1.00 0.00 C ATOM 0 H LEU A 18 6.608 -10.692 2.120 1.00 0.00 H new ATOM 0 HA LEU A 18 4.305 -11.640 3.791 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.242 -12.487 3.900 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.046 -12.920 5.106 1.00 0.00 H new ATOM 0 HG LEU A 18 5.039 -13.479 2.411 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.613 -15.324 1.890 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.450 -13.754 1.893 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.622 -14.856 3.279 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.681 -15.715 3.426 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.690 -15.246 4.815 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.140 -14.422 4.523 1.00 0.00 H new ATOM 257 N GLU A 19 6.714 -9.486 4.315 1.00 0.00 N ATOM 258 CA GLU A 19 7.100 -8.362 5.219 1.00 0.00 C ATOM 259 C GLU A 19 5.827 -7.684 5.729 1.00 0.00 C ATOM 260 O GLU A 19 4.893 -7.467 4.983 1.00 0.00 O ATOM 261 CB GLU A 19 7.954 -7.350 4.448 1.00 0.00 C ATOM 262 CG GLU A 19 9.351 -7.931 4.220 1.00 0.00 C ATOM 263 CD GLU A 19 9.626 -8.025 2.718 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.739 -8.457 1.999 1.00 0.00 O ATOM 265 OE2 GLU A 19 10.719 -7.663 2.311 1.00 0.00 O ATOM 0 H GLU A 19 7.258 -9.561 3.456 1.00 0.00 H new ATOM 0 HA GLU A 19 7.679 -8.743 6.060 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.485 -7.116 3.492 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.023 -6.416 5.006 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.101 -7.301 4.699 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.425 -8.918 4.676 1.00 0.00 H new ATOM 272 N TYR A 20 5.765 -7.365 6.993 1.00 0.00 N ATOM 273 CA TYR A 20 4.530 -6.727 7.525 1.00 0.00 C ATOM 274 C TYR A 20 4.696 -5.208 7.592 1.00 0.00 C ATOM 275 O TYR A 20 5.112 -4.658 8.592 1.00 0.00 O ATOM 276 CB TYR A 20 4.225 -7.269 8.924 1.00 0.00 C ATOM 277 CG TYR A 20 2.873 -6.761 9.381 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.805 -6.682 8.475 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.688 -6.370 10.712 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.558 -6.214 8.900 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.439 -5.902 11.138 1.00 0.00 C ATOM 282 CZ TYR A 20 0.375 -5.823 10.232 1.00 0.00 C ATOM 283 OH TYR A 20 -0.856 -5.363 10.651 1.00 0.00 O ATOM 0 H TYR A 20 6.509 -7.517 7.674 1.00 0.00 H new ATOM 0 HA TYR A 20 3.704 -6.962 6.854 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.230 -8.359 8.912 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.999 -6.954 9.624 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.946 -6.983 7.448 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.509 -6.429 11.411 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.263 -6.154 8.201 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.297 -5.602 12.166 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.982 -5.582 11.598 1.00 0.00 H new ATOM 293 N ARG A 21 4.346 -4.529 6.537 1.00 0.00 N ATOM 294 CA ARG A 21 4.444 -3.045 6.529 1.00 0.00 C ATOM 295 C ARG A 21 3.037 -2.486 6.311 1.00 0.00 C ATOM 296 O ARG A 21 2.628 -2.255 5.191 1.00 0.00 O ATOM 297 CB ARG A 21 5.368 -2.593 5.395 1.00 0.00 C ATOM 298 CG ARG A 21 6.572 -3.533 5.316 1.00 0.00 C ATOM 299 CD ARG A 21 7.865 -2.715 5.337 1.00 0.00 C ATOM 300 NE ARG A 21 8.953 -3.526 5.953 1.00 0.00 N ATOM 301 CZ ARG A 21 10.139 -3.009 6.118 1.00 0.00 C ATOM 302 NH1 ARG A 21 10.313 -2.037 6.973 1.00 0.00 N ATOM 303 NH2 ARG A 21 11.152 -3.464 5.433 1.00 0.00 N ATOM 0 H ARG A 21 3.994 -4.942 5.674 1.00 0.00 H new ATOM 0 HA ARG A 21 4.854 -2.683 7.472 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.828 -2.595 4.448 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.702 -1.570 5.569 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.557 -4.230 6.154 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.522 -4.129 4.405 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.142 -2.425 4.323 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.717 -1.795 5.902 1.00 0.00 H new ATOM 0 HE ARG A 21 8.770 -4.486 6.246 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.522 -1.683 7.511 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.240 -1.632 7.103 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.017 -4.225 4.767 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.079 -3.059 5.563 1.00 0.00 H new ATOM 317 N PRO A 22 2.329 -2.304 7.395 1.00 0.00 N ATOM 318 CA PRO A 22 0.942 -1.812 7.360 1.00 0.00 C ATOM 319 C PRO A 22 0.880 -0.374 6.886 1.00 0.00 C ATOM 320 O PRO A 22 1.317 0.520 7.566 1.00 0.00 O ATOM 321 CB PRO A 22 0.470 -1.936 8.817 1.00 0.00 C ATOM 322 CG PRO A 22 1.750 -1.996 9.679 1.00 0.00 C ATOM 323 CD PRO A 22 2.859 -2.532 8.756 1.00 0.00 C ATOM 0 HA PRO A 22 0.317 -2.374 6.666 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.150 -1.085 9.099 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.135 -2.832 8.956 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.007 -1.010 10.065 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.610 -2.649 10.540 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.799 -2.003 8.912 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.054 -3.589 8.937 1.00 0.00 H new ATOM 331 N LEU A 23 0.336 -0.132 5.724 1.00 0.00 N ATOM 332 CA LEU A 23 0.256 1.269 5.254 1.00 0.00 C ATOM 333 C LEU A 23 -1.190 1.728 5.347 1.00 0.00 C ATOM 334 O LEU A 23 -2.065 1.165 4.718 1.00 0.00 O ATOM 335 CB LEU A 23 0.722 1.359 3.806 1.00 0.00 C ATOM 336 CG LEU A 23 1.858 0.369 3.566 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.847 -0.047 2.108 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.192 1.028 3.897 1.00 0.00 C ATOM 0 H LEU A 23 -0.049 -0.835 5.093 1.00 0.00 H new ATOM 0 HA LEU A 23 0.895 1.901 5.871 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.108 1.144 3.133 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.058 2.372 3.585 1.00 0.00 H new ATOM 0 HG LEU A 23 1.724 -0.506 4.203 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.655 -0.755 1.926 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.893 -0.517 1.871 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.985 0.832 1.478 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.001 0.318 3.725 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.334 1.902 3.261 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.196 1.336 4.943 1.00 0.00 H new ATOM 350 N CYS A 24 -1.462 2.749 6.104 1.00 0.00 N ATOM 351 CA CYS A 24 -2.873 3.209 6.181 1.00 0.00 C ATOM 352 C CYS A 24 -3.142 4.005 4.917 1.00 0.00 C ATOM 353 O CYS A 24 -2.353 4.837 4.531 1.00 0.00 O ATOM 354 CB CYS A 24 -3.110 4.096 7.414 1.00 0.00 C ATOM 355 SG CYS A 24 -4.883 4.416 7.604 1.00 0.00 S ATOM 0 H CYS A 24 -0.788 3.275 6.661 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.541 2.353 6.270 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.721 3.606 8.307 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.570 5.037 7.306 1.00 0.00 H new ATOM 360 N GLY A 25 -4.226 3.760 4.244 1.00 0.00 N ATOM 361 CA GLY A 25 -4.472 4.525 3.002 1.00 0.00 C ATOM 362 C GLY A 25 -4.714 5.983 3.382 1.00 0.00 C ATOM 363 O GLY A 25 -4.527 6.361 4.519 1.00 0.00 O ATOM 0 H GLY A 25 -4.939 3.076 4.495 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.618 4.444 2.330 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.335 4.122 2.471 1.00 0.00 H new ATOM 367 N SER A 26 -5.165 6.803 2.475 1.00 0.00 N ATOM 368 CA SER A 26 -5.440 8.215 2.863 1.00 0.00 C ATOM 369 C SER A 26 -6.892 8.316 3.349 1.00 0.00 C ATOM 370 O SER A 26 -7.380 9.386 3.656 1.00 0.00 O ATOM 371 CB SER A 26 -5.233 9.133 1.661 1.00 0.00 C ATOM 372 OG SER A 26 -5.048 10.467 2.115 1.00 0.00 O ATOM 0 H SER A 26 -5.352 6.565 1.501 1.00 0.00 H new ATOM 0 HA SER A 26 -4.759 8.520 3.658 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.365 8.809 1.086 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.094 9.079 0.995 1.00 0.00 H new ATOM 0 HG SER A 26 -5.739 10.687 2.774 1.00 0.00 H new ATOM 378 N ASP A 27 -7.584 7.206 3.423 1.00 0.00 N ATOM 379 CA ASP A 27 -9.001 7.232 3.892 1.00 0.00 C ATOM 380 C ASP A 27 -9.088 6.614 5.292 1.00 0.00 C ATOM 381 O ASP A 27 -10.160 6.480 5.849 1.00 0.00 O ATOM 382 CB ASP A 27 -9.875 6.433 2.923 1.00 0.00 C ATOM 383 CG ASP A 27 -9.601 4.939 3.097 1.00 0.00 C ATOM 384 OD1 ASP A 27 -9.930 4.416 4.148 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.064 4.343 2.177 1.00 0.00 O ATOM 0 H ASP A 27 -7.227 6.282 3.178 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.352 8.263 3.929 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.928 6.644 3.109 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.666 6.734 1.896 1.00 0.00 H new ATOM 390 N ASN A 28 -7.964 6.247 5.858 1.00 0.00 N ATOM 391 CA ASN A 28 -7.941 5.648 7.230 1.00 0.00 C ATOM 392 C ASN A 28 -8.119 4.129 7.163 1.00 0.00 C ATOM 393 O ASN A 28 -8.564 3.508 8.108 1.00 0.00 O ATOM 394 CB ASN A 28 -9.045 6.257 8.100 1.00 0.00 C ATOM 395 CG ASN A 28 -8.759 5.958 9.572 1.00 0.00 C ATOM 396 OD1 ASN A 28 -8.369 6.925 10.358 1.00 0.00 O flip ATOM 397 ND2 ASN A 28 -8.893 4.834 10.013 1.00 0.00 N flip ATOM 0 H ASN A 28 -7.047 6.339 5.420 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.971 5.869 7.676 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.096 7.334 7.940 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.014 5.846 7.816 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.198 4.078 9.399 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -8.701 4.646 10.997 1.00 0.00 H new ATOM 404 N LYS A 29 -7.746 3.519 6.075 1.00 0.00 N ATOM 405 CA LYS A 29 -7.863 2.038 5.979 1.00 0.00 C ATOM 406 C LYS A 29 -6.485 1.445 6.265 1.00 0.00 C ATOM 407 O LYS A 29 -5.501 2.139 6.202 1.00 0.00 O ATOM 408 CB LYS A 29 -8.312 1.646 4.569 1.00 0.00 C ATOM 409 CG LYS A 29 -8.884 0.227 4.591 1.00 0.00 C ATOM 410 CD LYS A 29 -10.116 0.161 3.688 1.00 0.00 C ATOM 411 CE LYS A 29 -11.365 0.500 4.503 1.00 0.00 C ATOM 412 NZ LYS A 29 -11.958 1.770 3.999 1.00 0.00 N ATOM 0 H LYS A 29 -7.366 3.980 5.249 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.597 1.664 6.693 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.064 2.347 4.207 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.469 1.699 3.880 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.132 -0.485 4.251 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.151 -0.053 5.610 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.010 0.860 2.858 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.210 -0.835 3.256 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.092 -0.308 4.427 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.108 0.600 5.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.798 2.009 4.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.258 2.535 4.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.233 1.653 3.003 1.00 0.00 H new ATOM 426 N THR A 30 -6.384 0.187 6.584 1.00 0.00 N ATOM 427 CA THR A 30 -5.032 -0.376 6.865 1.00 0.00 C ATOM 428 C THR A 30 -4.760 -1.568 5.947 1.00 0.00 C ATOM 429 O THR A 30 -5.545 -2.491 5.861 1.00 0.00 O ATOM 430 CB THR A 30 -4.945 -0.845 8.321 1.00 0.00 C ATOM 431 OG1 THR A 30 -5.004 0.280 9.185 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.623 -1.591 8.538 1.00 0.00 C ATOM 0 H THR A 30 -7.162 -0.468 6.662 1.00 0.00 H new ATOM 0 HA THR A 30 -4.292 0.404 6.687 1.00 0.00 H new ATOM 0 HB THR A 30 -5.778 -1.513 8.539 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.027 1.102 8.651 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.560 -1.925 9.574 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.579 -2.455 7.875 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.789 -0.924 8.320 1.00 0.00 H new ATOM 440 N TYR A 31 -3.642 -1.563 5.279 1.00 0.00 N ATOM 441 CA TYR A 31 -3.301 -2.704 4.388 1.00 0.00 C ATOM 442 C TYR A 31 -2.203 -3.521 5.061 1.00 0.00 C ATOM 443 O TYR A 31 -1.191 -2.987 5.475 1.00 0.00 O ATOM 444 CB TYR A 31 -2.842 -2.172 3.031 1.00 0.00 C ATOM 445 CG TYR A 31 -4.068 -1.882 2.202 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.755 -0.673 2.372 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.534 -2.829 1.282 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.907 -0.412 1.623 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.685 -2.564 0.530 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.373 -1.356 0.703 1.00 0.00 C ATOM 451 OH TYR A 31 -7.511 -1.098 -0.033 1.00 0.00 O ATOM 0 H TYR A 31 -2.948 -0.816 5.312 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.170 -3.341 4.221 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.246 -1.268 3.158 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.208 -2.904 2.530 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.395 0.057 3.081 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.006 -3.762 1.153 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.437 0.520 1.755 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.043 -3.291 -0.184 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.597 -0.132 -0.175 1.00 0.00 H new ATOM 461 N GLY A 32 -2.423 -4.807 5.204 1.00 0.00 N ATOM 462 CA GLY A 32 -1.432 -5.685 5.891 1.00 0.00 C ATOM 463 C GLY A 32 -0.009 -5.228 5.603 1.00 0.00 C ATOM 464 O GLY A 32 0.741 -4.905 6.503 1.00 0.00 O ATOM 0 H GLY A 32 -3.258 -5.288 4.869 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.612 -5.671 6.966 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.561 -6.715 5.559 1.00 0.00 H new ATOM 468 N ASN A 33 0.381 -5.200 4.363 1.00 0.00 N ATOM 469 CA ASN A 33 1.767 -4.764 4.052 1.00 0.00 C ATOM 470 C ASN A 33 1.790 -3.903 2.798 1.00 0.00 C ATOM 471 O ASN A 33 0.787 -3.370 2.367 1.00 0.00 O ATOM 472 CB ASN A 33 2.673 -5.985 3.862 1.00 0.00 C ATOM 473 CG ASN A 33 2.138 -6.869 2.737 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.181 -6.521 2.074 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.724 -8.010 2.493 1.00 0.00 N ATOM 0 H ASN A 33 -0.192 -5.457 3.559 1.00 0.00 H new ATOM 0 HA ASN A 33 2.136 -4.171 4.888 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.687 -5.661 3.629 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.726 -6.556 4.789 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.379 -8.611 1.745 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.527 -8.300 3.051 1.00 0.00 H new ATOM 482 N LYS A 34 2.945 -3.744 2.235 1.00 0.00 N ATOM 483 CA LYS A 34 3.093 -2.900 1.032 1.00 0.00 C ATOM 484 C LYS A 34 2.271 -3.452 -0.134 1.00 0.00 C ATOM 485 O LYS A 34 1.289 -2.863 -0.524 1.00 0.00 O ATOM 486 CB LYS A 34 4.573 -2.829 0.656 1.00 0.00 C ATOM 487 CG LYS A 34 5.295 -4.131 1.033 1.00 0.00 C ATOM 488 CD LYS A 34 6.452 -4.379 0.063 1.00 0.00 C ATOM 489 CE LYS A 34 5.911 -4.510 -1.362 1.00 0.00 C ATOM 490 NZ LYS A 34 6.657 -3.584 -2.260 1.00 0.00 N ATOM 0 H LYS A 34 3.810 -4.172 2.565 1.00 0.00 H new ATOM 0 HA LYS A 34 2.720 -1.900 1.251 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.673 -2.650 -0.415 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.042 -1.987 1.165 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.671 -4.067 2.054 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.597 -4.967 1.003 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.167 -3.558 0.117 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.987 -5.286 0.344 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.018 -5.537 -1.711 1.00 0.00 H new ATOM 0 HE3 LYS A 34 4.847 -4.275 -1.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.291 -3.671 -3.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.533 -2.606 -1.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.668 -3.828 -2.248 1.00 0.00 H new ATOM 504 N CYS A 35 2.661 -4.556 -0.709 1.00 0.00 N ATOM 505 CA CYS A 35 1.900 -5.109 -1.849 1.00 0.00 C ATOM 506 C CYS A 35 0.397 -4.985 -1.591 1.00 0.00 C ATOM 507 O CYS A 35 -0.355 -4.603 -2.461 1.00 0.00 O ATOM 508 CB CYS A 35 2.293 -6.569 -2.026 1.00 0.00 C ATOM 509 SG CYS A 35 2.048 -7.448 -0.470 1.00 0.00 S ATOM 0 H CYS A 35 3.480 -5.097 -0.432 1.00 0.00 H new ATOM 0 HA CYS A 35 2.131 -4.553 -2.758 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.693 -7.026 -2.813 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.335 -6.641 -2.337 1.00 0.00 H new ATOM 514 N ASN A 36 -0.050 -5.290 -0.406 1.00 0.00 N ATOM 515 CA ASN A 36 -1.505 -5.170 -0.114 1.00 0.00 C ATOM 516 C ASN A 36 -1.963 -3.720 -0.330 1.00 0.00 C ATOM 517 O ASN A 36 -2.988 -3.465 -0.930 1.00 0.00 O ATOM 518 CB ASN A 36 -1.762 -5.557 1.340 1.00 0.00 C ATOM 519 CG ASN A 36 -2.336 -6.971 1.396 1.00 0.00 C ATOM 520 OD1 ASN A 36 -1.565 -7.946 1.773 1.00 0.00 O flip ATOM 521 ND2 ASN A 36 -3.492 -7.188 1.094 1.00 0.00 N flip ATOM 0 H ASN A 36 0.526 -5.616 0.370 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.058 -5.831 -0.781 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.835 -5.507 1.910 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.456 -4.853 1.798 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -4.095 -6.420 0.798 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -3.860 -8.138 1.136 1.00 0.00 H new ATOM 528 N PHE A 37 -1.218 -2.773 0.179 1.00 0.00 N ATOM 529 CA PHE A 37 -1.606 -1.334 0.039 1.00 0.00 C ATOM 530 C PHE A 37 -1.644 -0.905 -1.418 1.00 0.00 C ATOM 531 O PHE A 37 -2.577 -0.274 -1.877 1.00 0.00 O ATOM 532 CB PHE A 37 -0.581 -0.454 0.753 1.00 0.00 C ATOM 533 CG PHE A 37 -1.028 0.972 0.674 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.322 1.339 1.021 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.132 1.915 0.193 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.731 2.675 0.886 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.522 3.250 0.057 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.826 3.636 0.400 1.00 0.00 C ATOM 0 H PHE A 37 -0.350 -2.935 0.690 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.598 -1.221 0.476 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.481 -0.761 1.794 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.400 -0.568 0.292 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.013 0.597 1.394 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.870 1.617 -0.077 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.736 2.964 1.154 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.180 3.983 -0.312 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.134 4.666 0.292 1.00 0.00 H new ATOM 548 N CYS A 38 -0.614 -1.202 -2.129 1.00 0.00 N ATOM 549 CA CYS A 38 -0.553 -0.769 -3.554 1.00 0.00 C ATOM 550 C CYS A 38 -1.613 -1.506 -4.370 1.00 0.00 C ATOM 551 O CYS A 38 -2.101 -0.998 -5.354 1.00 0.00 O ATOM 552 CB CYS A 38 0.827 -1.038 -4.157 1.00 0.00 C ATOM 553 SG CYS A 38 0.776 -0.615 -5.913 1.00 0.00 S ATOM 0 H CYS A 38 0.195 -1.726 -1.796 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.742 0.304 -3.585 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.586 -0.445 -3.646 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.100 -2.085 -4.027 1.00 0.00 H new ATOM 558 N ASN A 39 -1.987 -2.690 -3.972 1.00 0.00 N ATOM 559 CA ASN A 39 -3.035 -3.420 -4.739 1.00 0.00 C ATOM 560 C ASN A 39 -4.317 -2.595 -4.680 1.00 0.00 C ATOM 561 O ASN A 39 -5.220 -2.758 -5.477 1.00 0.00 O ATOM 562 CB ASN A 39 -3.278 -4.795 -4.114 1.00 0.00 C ATOM 563 CG ASN A 39 -2.030 -5.662 -4.282 1.00 0.00 C ATOM 564 OD1 ASN A 39 -0.977 -5.168 -4.628 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.107 -6.943 -4.052 1.00 0.00 N ATOM 0 H ASN A 39 -1.617 -3.180 -3.157 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.717 -3.562 -5.772 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.519 -4.688 -3.056 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.134 -5.275 -4.589 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.281 -7.532 -4.163 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.993 -7.357 -3.761 1.00 0.00 H new ATOM 572 N ALA A 40 -4.387 -1.691 -3.744 1.00 0.00 N ATOM 573 CA ALA A 40 -5.586 -0.825 -3.626 1.00 0.00 C ATOM 574 C ALA A 40 -5.370 0.406 -4.500 1.00 0.00 C ATOM 575 O ALA A 40 -6.235 0.817 -5.248 1.00 0.00 O ATOM 576 CB ALA A 40 -5.756 -0.402 -2.167 1.00 0.00 C ATOM 0 H ALA A 40 -3.658 -1.516 -3.052 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.480 -1.359 -3.948 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.636 0.235 -2.073 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.881 -1.287 -1.544 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.873 0.149 -1.843 1.00 0.00 H new ATOM 582 N VAL A 41 -4.206 0.986 -4.419 1.00 0.00 N ATOM 583 CA VAL A 41 -3.902 2.181 -5.251 1.00 0.00 C ATOM 584 C VAL A 41 -4.089 1.819 -6.724 1.00 0.00 C ATOM 585 O VAL A 41 -4.437 2.642 -7.547 1.00 0.00 O ATOM 586 CB VAL A 41 -2.447 2.588 -5.026 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.141 3.842 -5.843 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.211 2.862 -3.537 1.00 0.00 C ATOM 0 H VAL A 41 -3.448 0.681 -3.808 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.566 3.002 -4.978 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.788 1.780 -5.345 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.103 4.135 -5.685 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.302 3.635 -6.901 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.799 4.652 -5.527 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.172 3.152 -3.381 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.866 3.668 -3.207 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.427 1.961 -2.963 1.00 0.00 H new ATOM 598 N VAL A 42 -3.846 0.583 -7.053 1.00 0.00 N ATOM 599 CA VAL A 42 -3.986 0.127 -8.462 1.00 0.00 C ATOM 600 C VAL A 42 -5.452 -0.197 -8.755 1.00 0.00 C ATOM 601 O VAL A 42 -5.958 0.087 -9.823 1.00 0.00 O ATOM 602 CB VAL A 42 -3.138 -1.136 -8.673 1.00 0.00 C ATOM 603 CG1 VAL A 42 -1.661 -0.831 -8.421 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.587 -2.219 -7.700 1.00 0.00 C ATOM 0 H VAL A 42 -3.552 -0.140 -6.397 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.647 0.917 -9.133 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.268 -1.476 -9.701 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.072 -1.735 -8.574 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.326 -0.058 -9.113 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.531 -0.482 -7.396 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.985 -3.115 -7.850 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.461 -1.864 -6.677 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.637 -2.454 -7.876 1.00 0.00 H new ATOM 614 N GLU A 43 -6.138 -0.799 -7.821 1.00 0.00 N ATOM 615 CA GLU A 43 -7.561 -1.148 -8.056 1.00 0.00 C ATOM 616 C GLU A 43 -8.460 -0.011 -7.570 1.00 0.00 C ATOM 617 O GLU A 43 -9.632 -0.203 -7.309 1.00 0.00 O ATOM 618 CB GLU A 43 -7.893 -2.432 -7.296 1.00 0.00 C ATOM 619 CG GLU A 43 -8.931 -3.227 -8.077 1.00 0.00 C ATOM 620 CD GLU A 43 -8.235 -4.320 -8.890 1.00 0.00 C ATOM 621 OE1 GLU A 43 -7.870 -4.047 -10.022 1.00 0.00 O ATOM 622 OE2 GLU A 43 -8.077 -5.411 -8.368 1.00 0.00 O ATOM 0 H GLU A 43 -5.771 -1.063 -6.907 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.729 -1.300 -9.122 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.991 -3.028 -7.156 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.274 -2.192 -6.303 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.653 -3.673 -7.393 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.487 -2.565 -8.740 1.00 0.00 H new ATOM 629 N SER A 44 -7.927 1.173 -7.441 1.00 0.00 N ATOM 630 CA SER A 44 -8.767 2.310 -6.964 1.00 0.00 C ATOM 631 C SER A 44 -8.472 3.567 -7.786 1.00 0.00 C ATOM 632 O SER A 44 -8.901 4.652 -7.445 1.00 0.00 O ATOM 633 CB SER A 44 -8.463 2.586 -5.491 1.00 0.00 C ATOM 634 OG SER A 44 -7.126 3.050 -5.367 1.00 0.00 O ATOM 0 H SER A 44 -6.954 1.402 -7.643 1.00 0.00 H new ATOM 0 HA SER A 44 -9.818 2.046 -7.081 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.156 3.330 -5.098 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.601 1.679 -4.903 1.00 0.00 H new ATOM 0 HG SER A 44 -6.507 2.342 -5.643 1.00 0.00 H new ATOM 640 N ASN A 45 -7.745 3.436 -8.862 1.00 0.00 N ATOM 641 CA ASN A 45 -7.425 4.629 -9.698 1.00 0.00 C ATOM 642 C ASN A 45 -6.496 5.566 -8.923 1.00 0.00 C ATOM 643 O ASN A 45 -6.202 6.663 -9.356 1.00 0.00 O ATOM 644 CB ASN A 45 -8.712 5.378 -10.059 1.00 0.00 C ATOM 645 CG ASN A 45 -9.125 5.026 -11.489 1.00 0.00 C ATOM 646 OD1 ASN A 45 -8.298 4.655 -12.298 1.00 0.00 O ATOM 647 ND2 ASN A 45 -10.379 5.128 -11.836 1.00 0.00 N ATOM 0 H ASN A 45 -7.358 2.554 -9.199 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.933 4.298 -10.612 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.508 5.111 -9.364 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.557 6.453 -9.968 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.665 4.896 -12.787 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -11.073 5.440 -11.156 1.00 0.00 H new ATOM 654 N GLY A 46 -6.027 5.143 -7.781 1.00 0.00 N ATOM 655 CA GLY A 46 -5.114 6.010 -6.980 1.00 0.00 C ATOM 656 C GLY A 46 -5.934 6.935 -6.076 1.00 0.00 C ATOM 657 O GLY A 46 -5.409 7.846 -5.468 1.00 0.00 O ATOM 0 H GLY A 46 -6.236 4.234 -7.367 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.449 5.393 -6.376 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.484 6.601 -7.644 1.00 0.00 H new ATOM 661 N THR A 47 -7.213 6.701 -5.971 1.00 0.00 N ATOM 662 CA THR A 47 -8.059 7.559 -5.092 1.00 0.00 C ATOM 663 C THR A 47 -7.883 7.110 -3.640 1.00 0.00 C ATOM 664 O THR A 47 -8.398 7.715 -2.721 1.00 0.00 O ATOM 665 CB THR A 47 -9.528 7.414 -5.496 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.977 6.103 -5.181 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.670 7.657 -6.998 1.00 0.00 C ATOM 0 H THR A 47 -7.709 5.953 -6.455 1.00 0.00 H new ATOM 0 HA THR A 47 -7.759 8.602 -5.196 1.00 0.00 H new ATOM 0 HB THR A 47 -10.129 8.144 -4.953 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.682 5.480 -5.878 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.716 7.554 -7.286 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.325 8.663 -7.238 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.070 6.928 -7.543 1.00 0.00 H new ATOM 675 N LEU A 48 -7.150 6.052 -3.435 1.00 0.00 N ATOM 676 CA LEU A 48 -6.916 5.545 -2.058 1.00 0.00 C ATOM 677 C LEU A 48 -5.834 6.409 -1.400 1.00 0.00 C ATOM 678 O LEU A 48 -6.020 6.977 -0.345 1.00 0.00 O ATOM 679 CB LEU A 48 -6.466 4.073 -2.172 1.00 0.00 C ATOM 680 CG LEU A 48 -5.391 3.738 -1.134 1.00 0.00 C ATOM 681 CD1 LEU A 48 -5.954 3.962 0.263 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.975 2.273 -1.287 1.00 0.00 C ATOM 0 H LEU A 48 -6.698 5.512 -4.173 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.816 5.597 -1.446 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.325 3.416 -2.034 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.079 3.885 -3.173 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.523 4.380 -1.286 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.192 3.725 1.005 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.254 5.004 0.372 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.820 3.318 0.414 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.210 2.033 -0.549 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.842 1.631 -1.133 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.577 2.111 -2.288 1.00 0.00 H new ATOM 694 N THR A 49 -4.716 6.506 -2.044 1.00 0.00 N ATOM 695 CA THR A 49 -3.586 7.314 -1.531 1.00 0.00 C ATOM 696 C THR A 49 -3.204 6.813 -0.146 1.00 0.00 C ATOM 697 O THR A 49 -3.828 5.926 0.392 1.00 0.00 O ATOM 698 CB THR A 49 -3.986 8.784 -1.470 1.00 0.00 C ATOM 699 OG1 THR A 49 -5.396 8.910 -1.594 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.300 9.550 -2.602 1.00 0.00 C ATOM 0 H THR A 49 -4.531 6.044 -2.934 1.00 0.00 H new ATOM 0 HA THR A 49 -2.730 7.215 -2.199 1.00 0.00 H new ATOM 0 HB THR A 49 -3.675 9.198 -0.511 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.827 8.569 -0.783 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.587 10.601 -2.557 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.219 9.465 -2.496 1.00 0.00 H new ATOM 0 HG23 THR A 49 -3.605 9.132 -3.561 1.00 0.00 H new ATOM 708 N LEU A 50 -2.160 7.333 0.421 1.00 0.00 N ATOM 709 CA LEU A 50 -1.733 6.857 1.735 1.00 0.00 C ATOM 710 C LEU A 50 -1.779 8.003 2.751 1.00 0.00 C ATOM 711 O LEU A 50 -1.831 9.166 2.403 1.00 0.00 O ATOM 712 CB LEU A 50 -0.319 6.310 1.554 1.00 0.00 C ATOM 713 CG LEU A 50 0.440 6.273 2.867 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.038 5.011 3.614 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.932 6.241 2.556 1.00 0.00 C ATOM 0 H LEU A 50 -1.586 8.074 0.018 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.390 6.078 2.121 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.368 5.306 1.134 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.222 6.929 0.838 1.00 0.00 H new ATOM 0 HG LEU A 50 0.214 7.147 3.478 1.00 0.00 H new ATOM 0 HD11 LEU A 50 0.573 4.964 4.563 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.035 5.026 3.803 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.288 4.137 3.013 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.497 6.214 3.488 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.162 5.354 1.966 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.205 7.132 1.991 1.00 0.00 H new ATOM 727 N SER A 51 -1.772 7.664 4.008 1.00 0.00 N ATOM 728 CA SER A 51 -1.825 8.648 5.079 1.00 0.00 C ATOM 729 C SER A 51 -0.468 8.659 5.763 1.00 0.00 C ATOM 730 O SER A 51 0.100 9.684 6.081 1.00 0.00 O ATOM 731 CB SER A 51 -2.847 8.132 6.074 1.00 0.00 C ATOM 732 OG SER A 51 -2.379 6.948 6.654 1.00 0.00 O ATOM 0 H SER A 51 -1.729 6.698 4.332 1.00 0.00 H new ATOM 0 HA SER A 51 -2.077 9.644 4.714 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.029 8.880 6.846 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.799 7.953 5.574 1.00 0.00 H new ATOM 0 HG SER A 51 -1.991 7.145 7.532 1.00 0.00 H new ATOM 738 N HIS A 52 0.018 7.483 6.001 1.00 0.00 N ATOM 739 CA HIS A 52 1.328 7.304 6.689 1.00 0.00 C ATOM 740 C HIS A 52 1.730 5.827 6.619 1.00 0.00 C ATOM 741 O HIS A 52 0.890 4.950 6.516 1.00 0.00 O ATOM 742 CB HIS A 52 1.161 7.684 8.161 1.00 0.00 C ATOM 743 CG HIS A 52 0.178 6.726 8.779 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.752 5.896 8.211 1.00 0.00 N flip ATOM 745 CD2 HIS A 52 0.076 6.522 10.145 1.00 0.00 C flip ATOM 746 CE1 HIS A 52 -1.419 5.186 9.196 1.00 0.00 C flip ATOM 747 NE2 HIS A 52 -0.886 5.598 10.341 1.00 0.00 N flip ATOM 0 H HIS A 52 -0.446 6.612 5.743 1.00 0.00 H new ATOM 0 HA HIS A 52 2.086 7.926 6.213 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.119 7.634 8.679 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.803 8.709 8.252 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -0.928 5.813 7.210 1.00 0.00 H new ATOM 0 HD2 HIS A 52 0.659 7.012 10.911 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -2.203 4.455 9.062 1.00 0.00 H new ATOM 755 N PHE A 53 2.998 5.532 6.693 1.00 0.00 N ATOM 756 CA PHE A 53 3.413 4.104 6.657 1.00 0.00 C ATOM 757 C PHE A 53 3.230 3.495 8.045 1.00 0.00 C ATOM 758 O PHE A 53 3.986 3.753 8.959 1.00 0.00 O ATOM 759 CB PHE A 53 4.873 3.983 6.256 1.00 0.00 C ATOM 760 CG PHE A 53 5.011 4.245 4.779 1.00 0.00 C ATOM 761 CD1 PHE A 53 4.663 5.495 4.264 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.485 3.241 3.927 1.00 0.00 C ATOM 763 CE1 PHE A 53 4.787 5.747 2.897 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.611 3.492 2.555 1.00 0.00 C ATOM 765 CZ PHE A 53 5.262 4.746 2.040 1.00 0.00 C ATOM 0 H PHE A 53 3.756 6.209 6.776 1.00 0.00 H new ATOM 0 HA PHE A 53 2.799 3.578 5.926 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.476 4.694 6.820 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.246 2.987 6.496 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.297 6.268 4.924 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.753 2.274 4.327 1.00 0.00 H new ATOM 0 HE1 PHE A 53 4.517 6.714 2.500 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.977 2.719 1.895 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.359 4.942 0.982 1.00 0.00 H new ATOM 775 N GLY A 54 2.224 2.693 8.199 1.00 0.00 N ATOM 776 CA GLY A 54 1.952 2.054 9.506 1.00 0.00 C ATOM 777 C GLY A 54 0.456 1.766 9.596 1.00 0.00 C ATOM 778 O GLY A 54 -0.296 2.026 8.678 1.00 0.00 O ATOM 0 H GLY A 54 1.566 2.448 7.459 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.523 1.131 9.603 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.262 2.708 10.321 1.00 0.00 H new ATOM 782 N LYS A 55 0.020 1.256 10.699 1.00 0.00 N ATOM 783 CA LYS A 55 -1.436 0.974 10.861 1.00 0.00 C ATOM 784 C LYS A 55 -2.151 2.280 11.212 1.00 0.00 C ATOM 785 O LYS A 55 -1.668 3.075 11.992 1.00 0.00 O ATOM 786 CB LYS A 55 -1.691 -0.060 11.973 1.00 0.00 C ATOM 787 CG LYS A 55 -0.384 -0.491 12.645 1.00 0.00 C ATOM 788 CD LYS A 55 -0.652 -1.693 13.553 1.00 0.00 C ATOM 789 CE LYS A 55 -0.994 -2.915 12.698 1.00 0.00 C ATOM 790 NZ LYS A 55 -2.227 -3.563 13.227 1.00 0.00 N ATOM 0 H LYS A 55 0.602 1.018 11.502 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.816 0.562 9.926 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.363 0.364 12.719 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.191 -0.933 11.553 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.358 -0.750 11.890 1.00 0.00 H new ATOM 0 HG3 LYS A 55 0.028 0.334 13.227 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.224 -1.900 14.167 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.474 -1.471 14.234 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -1.144 -2.616 11.661 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.165 -3.623 12.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -2.459 -4.394 12.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.067 -3.862 14.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -3.016 -2.886 13.195 1.00 0.00 H new ATOM 804 N CYS A 56 -3.295 2.509 10.633 1.00 0.00 N ATOM 805 CA CYS A 56 -4.041 3.770 10.925 1.00 0.00 C ATOM 806 C CYS A 56 -4.005 4.050 12.429 1.00 0.00 C ATOM 807 O CYS A 56 -4.882 3.562 13.122 1.00 0.00 O ATOM 808 CB CYS A 56 -5.495 3.631 10.469 1.00 0.00 C ATOM 809 SG CYS A 56 -5.548 2.931 8.802 1.00 0.00 S ATOM 810 OXT CYS A 56 -3.102 4.746 12.860 1.00 0.00 O ATOM 0 H CYS A 56 -3.748 1.880 9.970 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.572 4.595 10.388 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -6.043 2.991 11.160 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.984 4.605 10.480 1.00 0.00 H new TER 815 CYS A 56