USER MOD reduce.3.24.130724 H: found=0, std=0, add=402, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 401 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 7 LYS NZ :NH3+ 173:sc= 1.28 (180deg=0) USER MOD Set 1.2: A 20 TYR OH : rot 127:sc= 2.33 USER MOD Single : A 1 SER N :NH3+ -110:sc= 0.22 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc=-0.00455 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 166:sc= -0.0674 (180deg=-0.272) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -24:sc= 0.184 USER MOD Single : A 25 THR OG1 : rot -79:sc= 1.09 USER MOD Single : A 27 LYS NZ :NH3+ 167:sc= 2.36 (180deg=2.12) USER MOD Single : A 29 THR OG1 : rot 80:sc= 1.16 USER MOD Single : A 33 TYR OH : rot -152:sc= 1.17 USER MOD Single : A 39 ASN : amide:sc= 0.94 K(o=0.94,f=-5.2!) USER MOD Single : A 41 ASN : amide:sc= 2.35 K(o=2.4,f=-8.4!) USER MOD Single : A 42 ASN :FLIP amide:sc= 0.0024 F(o=-0.9,f=0.0024) USER MOD Single : A 45 THR OG1 : rot -170:sc= 0.842 USER MOD Single : A 47 HIS : no HD1:sc= -0.0286 X(o=-0.029,f=0) USER MOD Single : A 48 GLN : amide:sc= 0.535 K(o=0.53,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.964 0.429 3.004 1.00 2.62 N ATOM 2 CA SER A 1 -13.119 -0.544 2.283 1.00 1.89 C ATOM 3 C SER A 1 -11.700 -0.398 2.817 1.00 1.29 C ATOM 4 O SER A 1 -11.383 0.680 3.312 1.00 1.28 O ATOM 5 CB SER A 1 -13.148 -0.311 0.763 1.00 2.42 C ATOM 6 OG SER A 1 -12.260 -1.208 0.125 1.00 3.92 O ATOM 0 H1 SER A 1 -14.608 -0.078 3.645 1.00 2.62 H new ATOM 0 H2 SER A 1 -13.360 1.071 3.556 1.00 2.62 H new ATOM 0 H3 SER A 1 -14.520 0.980 2.319 1.00 2.62 H new ATOM 0 HA SER A 1 -13.498 -1.552 2.449 1.00 1.89 H new ATOM 0 HB2 SER A 1 -14.160 -0.454 0.383 1.00 2.42 H new ATOM 0 HB3 SER A 1 -12.865 0.717 0.538 1.00 2.42 H new ATOM 0 HG SER A 1 -12.283 -1.058 -0.843 1.00 3.92 H new ATOM 14 N ILE A 2 -10.866 -1.434 2.691 1.00 1.05 N ATOM 15 CA ILE A 2 -9.457 -1.418 3.084 1.00 1.02 C ATOM 16 C ILE A 2 -8.735 -0.171 2.577 1.00 0.97 C ATOM 17 O ILE A 2 -7.885 0.384 3.262 1.00 1.26 O ATOM 18 CB ILE A 2 -8.754 -2.706 2.612 1.00 1.07 C ATOM 19 CG1 ILE A 2 -8.883 -2.929 1.091 1.00 1.11 C ATOM 20 CG2 ILE A 2 -9.295 -3.910 3.391 1.00 1.19 C ATOM 21 CD1 ILE A 2 -8.243 -4.240 0.622 1.00 2.24 C ATOM 0 H ILE A 2 -11.161 -2.330 2.303 1.00 1.05 H new ATOM 0 HA ILE A 2 -9.416 -1.382 4.173 1.00 1.02 H new ATOM 0 HB ILE A 2 -7.689 -2.593 2.817 1.00 1.07 H new ATOM 0 HG12 ILE A 2 -9.938 -2.928 0.817 1.00 1.11 H new ATOM 0 HG13 ILE A 2 -8.417 -2.095 0.566 1.00 1.11 H new ATOM 0 HG21 ILE A 2 -8.794 -4.817 3.053 1.00 1.19 H new ATOM 0 HG22 ILE A 2 -9.109 -3.768 4.456 1.00 1.19 H new ATOM 0 HG23 ILE A 2 -10.367 -4.002 3.220 1.00 1.19 H new ATOM 0 HD11 ILE A 2 -8.366 -4.340 -0.456 1.00 2.24 H new ATOM 0 HD12 ILE A 2 -7.181 -4.234 0.867 1.00 2.24 H new ATOM 0 HD13 ILE A 2 -8.726 -5.080 1.122 1.00 2.24 H new ATOM 33 N CYS A 3 -9.163 0.314 1.410 1.00 0.95 N ATOM 34 CA CYS A 3 -8.809 1.598 0.812 1.00 0.98 C ATOM 35 C CYS A 3 -8.545 2.713 1.811 1.00 0.92 C ATOM 36 O CYS A 3 -7.651 3.535 1.636 1.00 1.09 O ATOM 37 CB CYS A 3 -9.967 2.039 -0.043 1.00 1.07 C ATOM 38 SG CYS A 3 -9.491 3.213 -1.320 1.00 1.82 S ATOM 0 H CYS A 3 -9.807 -0.215 0.822 1.00 0.95 H new ATOM 0 HA CYS A 3 -7.883 1.436 0.261 1.00 0.98 H new ATOM 0 HB2 CYS A 3 -10.419 1.165 -0.511 1.00 1.07 H new ATOM 0 HB3 CYS A 3 -10.729 2.491 0.592 1.00 1.07 H new ATOM 43 N SER A 4 -9.397 2.742 2.831 1.00 0.84 N ATOM 44 CA SER A 4 -9.473 3.832 3.781 1.00 0.93 C ATOM 45 C SER A 4 -8.250 3.842 4.715 1.00 0.79 C ATOM 46 O SER A 4 -7.950 4.877 5.306 1.00 0.95 O ATOM 47 CB SER A 4 -10.759 3.647 4.594 1.00 1.16 C ATOM 48 OG SER A 4 -11.791 4.496 4.128 1.00 1.80 O ATOM 0 H SER A 4 -10.063 1.993 3.019 1.00 0.84 H new ATOM 0 HA SER A 4 -9.482 4.785 3.252 1.00 0.93 H new ATOM 0 HB2 SER A 4 -11.084 2.609 4.532 1.00 1.16 H new ATOM 0 HB3 SER A 4 -10.560 3.857 5.645 1.00 1.16 H new ATOM 0 HG SER A 4 -12.599 4.354 4.665 1.00 1.80 H new ATOM 54 N GLU A 5 -7.564 2.708 4.893 1.00 0.67 N ATOM 55 CA GLU A 5 -6.358 2.642 5.707 1.00 0.64 C ATOM 56 C GLU A 5 -5.261 3.503 5.064 1.00 0.77 C ATOM 57 O GLU A 5 -5.211 3.591 3.842 1.00 1.01 O ATOM 58 CB GLU A 5 -5.859 1.197 5.738 1.00 0.73 C ATOM 59 CG GLU A 5 -6.858 0.158 6.267 1.00 0.92 C ATOM 60 CD GLU A 5 -6.477 -1.235 5.783 1.00 2.07 C ATOM 61 OE1 GLU A 5 -5.283 -1.414 5.446 1.00 3.05 O ATOM 62 OE2 GLU A 5 -7.369 -2.104 5.737 1.00 3.06 O ATOM 0 H GLU A 5 -7.832 1.817 4.476 1.00 0.67 H new ATOM 0 HA GLU A 5 -6.581 2.998 6.713 1.00 0.64 H new ATOM 0 HB2 GLU A 5 -5.567 0.911 4.727 1.00 0.73 H new ATOM 0 HB3 GLU A 5 -4.960 1.156 6.353 1.00 0.73 H new ATOM 0 HG2 GLU A 5 -6.874 0.180 7.357 1.00 0.92 H new ATOM 0 HG3 GLU A 5 -7.864 0.406 5.929 1.00 0.92 H new ATOM 69 N PRO A 6 -4.338 4.094 5.833 1.00 0.77 N ATOM 70 CA PRO A 6 -3.167 4.750 5.271 1.00 0.87 C ATOM 71 C PRO A 6 -2.099 3.708 4.902 1.00 0.78 C ATOM 72 O PRO A 6 -2.206 2.535 5.262 1.00 0.85 O ATOM 73 CB PRO A 6 -2.683 5.668 6.396 1.00 1.06 C ATOM 74 CG PRO A 6 -3.021 4.864 7.653 1.00 1.05 C ATOM 75 CD PRO A 6 -4.330 4.161 7.282 1.00 0.85 C ATOM 0 HA PRO A 6 -3.382 5.300 4.355 1.00 0.87 H new ATOM 0 HB2 PRO A 6 -1.615 5.873 6.321 1.00 1.06 H new ATOM 0 HB3 PRO A 6 -3.194 6.631 6.381 1.00 1.06 H new ATOM 0 HG2 PRO A 6 -2.235 4.149 7.896 1.00 1.05 H new ATOM 0 HG3 PRO A 6 -3.144 5.510 8.522 1.00 1.05 H new ATOM 0 HD2 PRO A 6 -4.378 3.164 7.721 1.00 0.85 H new ATOM 0 HD3 PRO A 6 -5.192 4.715 7.654 1.00 0.85 H new ATOM 83 N LYS A 7 -1.024 4.156 4.244 1.00 0.80 N ATOM 84 CA LYS A 7 0.233 3.424 4.180 1.00 0.68 C ATOM 85 C LYS A 7 0.705 3.101 5.592 1.00 0.66 C ATOM 86 O LYS A 7 0.582 3.906 6.518 1.00 0.77 O ATOM 87 CB LYS A 7 1.263 4.259 3.401 1.00 0.70 C ATOM 88 CG LYS A 7 2.748 4.075 3.719 1.00 0.79 C ATOM 89 CD LYS A 7 3.518 5.235 3.066 1.00 1.40 C ATOM 90 CE LYS A 7 3.314 6.556 3.836 1.00 2.11 C ATOM 91 NZ LYS A 7 2.982 7.700 2.956 1.00 2.64 N ATOM 0 H LYS A 7 -1.008 5.043 3.740 1.00 0.80 H new ATOM 0 HA LYS A 7 0.101 2.479 3.654 1.00 0.68 H new ATOM 0 HB2 LYS A 7 1.124 4.050 2.340 1.00 0.70 H new ATOM 0 HB3 LYS A 7 1.020 5.311 3.554 1.00 0.70 H new ATOM 0 HG2 LYS A 7 2.909 4.069 4.797 1.00 0.79 H new ATOM 0 HG3 LYS A 7 3.104 3.118 3.338 1.00 0.79 H new ATOM 0 HD2 LYS A 7 4.580 4.994 3.031 1.00 1.40 H new ATOM 0 HD3 LYS A 7 3.186 5.359 2.035 1.00 1.40 H new ATOM 0 HE2 LYS A 7 2.515 6.424 4.566 1.00 2.11 H new ATOM 0 HE3 LYS A 7 4.221 6.787 4.395 1.00 2.11 H new ATOM 0 HZ1 LYS A 7 2.742 8.528 3.538 1.00 2.64 H new ATOM 0 HZ2 LYS A 7 3.801 7.925 2.356 1.00 2.64 H new ATOM 0 HZ3 LYS A 7 2.170 7.452 2.355 1.00 2.64 H new ATOM 105 N LYS A 8 1.267 1.905 5.730 1.00 0.72 N ATOM 106 CA LYS A 8 1.841 1.374 6.951 1.00 0.81 C ATOM 107 C LYS A 8 3.058 0.548 6.538 1.00 0.75 C ATOM 108 O LYS A 8 2.965 -0.217 5.583 1.00 0.94 O ATOM 109 CB LYS A 8 0.816 0.511 7.704 1.00 1.04 C ATOM 110 CG LYS A 8 -0.632 1.030 7.663 1.00 1.82 C ATOM 111 CD LYS A 8 -1.487 0.501 8.825 1.00 2.59 C ATOM 112 CE LYS A 8 -1.156 1.138 10.185 1.00 4.34 C ATOM 113 NZ LYS A 8 -1.247 2.613 10.163 1.00 5.89 N ATOM 0 H LYS A 8 1.336 1.250 4.951 1.00 0.72 H new ATOM 0 HA LYS A 8 2.131 2.176 7.630 1.00 0.81 H new ATOM 0 HB2 LYS A 8 0.836 -0.496 7.287 1.00 1.04 H new ATOM 0 HB3 LYS A 8 1.127 0.431 8.746 1.00 1.04 H new ATOM 0 HG2 LYS A 8 -0.624 2.120 7.691 1.00 1.82 H new ATOM 0 HG3 LYS A 8 -1.091 0.739 6.718 1.00 1.82 H new ATOM 0 HD2 LYS A 8 -2.539 0.678 8.599 1.00 2.59 H new ATOM 0 HD3 LYS A 8 -1.354 -0.578 8.899 1.00 2.59 H new ATOM 0 HE2 LYS A 8 -1.838 0.748 10.940 1.00 4.34 H new ATOM 0 HE3 LYS A 8 -0.149 0.845 10.483 1.00 4.34 H new ATOM 0 HZ1 LYS A 8 -1.250 2.975 11.138 1.00 5.89 H new ATOM 0 HZ2 LYS A 8 -0.430 3.004 9.651 1.00 5.89 H new ATOM 0 HZ3 LYS A 8 -2.125 2.900 9.684 1.00 5.89 H new ATOM 127 N VAL A 9 4.201 0.726 7.207 1.00 0.76 N ATOM 128 CA VAL A 9 5.438 0.071 6.795 1.00 0.79 C ATOM 129 C VAL A 9 5.313 -1.444 6.963 1.00 0.86 C ATOM 130 O VAL A 9 5.540 -2.189 6.015 1.00 1.44 O ATOM 131 CB VAL A 9 6.640 0.647 7.566 1.00 1.07 C ATOM 132 CG1 VAL A 9 7.942 -0.048 7.141 1.00 1.19 C ATOM 133 CG2 VAL A 9 6.782 2.152 7.299 1.00 1.57 C ATOM 0 H VAL A 9 4.292 1.317 8.033 1.00 0.76 H new ATOM 0 HA VAL A 9 5.614 0.269 5.738 1.00 0.79 H new ATOM 0 HB VAL A 9 6.462 0.475 8.628 1.00 1.07 H new ATOM 0 HG11 VAL A 9 8.778 0.374 7.698 1.00 1.19 H new ATOM 0 HG12 VAL A 9 7.869 -1.115 7.349 1.00 1.19 H new ATOM 0 HG13 VAL A 9 8.104 0.103 6.074 1.00 1.19 H new ATOM 0 HG21 VAL A 9 7.637 2.541 7.853 1.00 1.57 H new ATOM 0 HG22 VAL A 9 6.934 2.320 6.233 1.00 1.57 H new ATOM 0 HG23 VAL A 9 5.877 2.666 7.622 1.00 1.57 H new ATOM 143 N GLY A 10 4.973 -1.903 8.168 1.00 1.05 N ATOM 144 CA GLY A 10 4.909 -3.313 8.517 1.00 1.62 C ATOM 145 C GLY A 10 5.657 -3.518 9.828 1.00 1.44 C ATOM 146 O GLY A 10 5.828 -2.560 10.582 1.00 2.18 O ATOM 0 H GLY A 10 4.730 -1.286 8.943 1.00 1.05 H new ATOM 0 HA2 GLY A 10 3.872 -3.632 8.618 1.00 1.62 H new ATOM 0 HA3 GLY A 10 5.353 -3.920 7.728 1.00 1.62 H new ATOM 150 N ARG A 11 6.106 -4.750 10.090 1.00 1.82 N ATOM 151 CA ARG A 11 6.940 -5.085 11.241 1.00 1.86 C ATOM 152 C ARG A 11 8.254 -5.751 10.829 1.00 1.51 C ATOM 153 O ARG A 11 9.216 -5.698 11.592 1.00 1.31 O ATOM 154 CB ARG A 11 6.142 -5.878 12.288 1.00 2.51 C ATOM 155 CG ARG A 11 5.860 -7.356 11.962 1.00 3.88 C ATOM 156 CD ARG A 11 7.017 -8.326 12.276 1.00 4.88 C ATOM 157 NE ARG A 11 7.591 -8.125 13.617 1.00 5.11 N ATOM 158 CZ ARG A 11 7.108 -8.631 14.764 1.00 5.47 C ATOM 159 NH1 ARG A 11 5.975 -9.342 14.756 1.00 5.78 N ATOM 160 NH2 ARG A 11 7.759 -8.422 15.914 1.00 6.23 N ATOM 0 H ARG A 11 5.895 -5.552 9.497 1.00 1.82 H new ATOM 0 HA ARG A 11 7.238 -4.155 11.726 1.00 1.86 H new ATOM 0 HB2 ARG A 11 6.682 -5.834 13.234 1.00 2.51 H new ATOM 0 HB3 ARG A 11 5.188 -5.375 12.443 1.00 2.51 H new ATOM 0 HG2 ARG A 11 4.979 -7.673 12.519 1.00 3.88 H new ATOM 0 HG3 ARG A 11 5.614 -7.438 10.903 1.00 3.88 H new ATOM 0 HD2 ARG A 11 6.657 -9.351 12.191 1.00 4.88 H new ATOM 0 HD3 ARG A 11 7.801 -8.201 11.529 1.00 4.88 H new ATOM 0 HE ARG A 11 8.431 -7.550 13.681 1.00 5.11 H new ATOM 0 HH11 ARG A 11 5.478 -9.500 13.879 1.00 5.78 H new ATOM 0 HH12 ARG A 11 5.608 -9.726 15.627 1.00 5.78 H new ATOM 0 HH21 ARG A 11 8.622 -7.878 15.920 1.00 6.23 H new ATOM 0 HH22 ARG A 11 7.392 -8.806 16.785 1.00 6.23 H new ATOM 174 N CYS A 12 8.317 -6.389 9.652 1.00 1.97 N ATOM 175 CA CYS A 12 9.604 -6.777 9.076 1.00 1.51 C ATOM 176 C CYS A 12 10.237 -5.545 8.425 1.00 1.32 C ATOM 177 O CYS A 12 9.532 -4.598 8.084 1.00 1.65 O ATOM 178 CB CYS A 12 9.454 -7.894 8.040 1.00 1.74 C ATOM 179 SG CYS A 12 9.088 -9.552 8.649 1.00 2.50 S ATOM 0 H CYS A 12 7.504 -6.642 9.091 1.00 1.97 H new ATOM 0 HA CYS A 12 10.240 -7.161 9.874 1.00 1.51 H new ATOM 0 HB2 CYS A 12 8.662 -7.607 7.349 1.00 1.74 H new ATOM 0 HB3 CYS A 12 10.378 -7.944 7.463 1.00 1.74 H new ATOM 184 N LYS A 13 11.562 -5.558 8.242 1.00 1.20 N ATOM 185 CA LYS A 13 12.312 -4.454 7.648 1.00 1.47 C ATOM 186 C LYS A 13 12.748 -4.818 6.220 1.00 1.35 C ATOM 187 O LYS A 13 13.902 -4.615 5.849 1.00 2.16 O ATOM 188 CB LYS A 13 13.511 -4.119 8.553 1.00 1.91 C ATOM 189 CG LYS A 13 14.085 -2.723 8.257 1.00 2.57 C ATOM 190 CD LYS A 13 15.543 -2.583 8.717 1.00 3.30 C ATOM 191 CE LYS A 13 15.702 -2.789 10.231 1.00 4.10 C ATOM 192 NZ LYS A 13 17.102 -2.602 10.668 1.00 5.21 N ATOM 0 H LYS A 13 12.149 -6.349 8.507 1.00 1.20 H new ATOM 0 HA LYS A 13 11.683 -3.567 7.573 1.00 1.47 H new ATOM 0 HB2 LYS A 13 13.202 -4.170 9.597 1.00 1.91 H new ATOM 0 HB3 LYS A 13 14.290 -4.868 8.414 1.00 1.91 H new ATOM 0 HG2 LYS A 13 14.024 -2.527 7.187 1.00 2.57 H new ATOM 0 HG3 LYS A 13 13.475 -1.969 8.755 1.00 2.57 H new ATOM 0 HD2 LYS A 13 16.159 -3.309 8.188 1.00 3.30 H new ATOM 0 HD3 LYS A 13 15.913 -1.594 8.447 1.00 3.30 H new ATOM 0 HE2 LYS A 13 15.059 -2.088 10.762 1.00 4.10 H new ATOM 0 HE3 LYS A 13 15.369 -3.792 10.498 1.00 4.10 H new ATOM 0 HZ1 LYS A 13 17.168 -2.749 11.695 1.00 5.21 H new ATOM 0 HZ2 LYS A 13 17.713 -3.288 10.180 1.00 5.21 H new ATOM 0 HZ3 LYS A 13 17.412 -1.637 10.436 1.00 5.21 H new ATOM 206 N GLY A 14 11.837 -5.372 5.419 1.00 0.86 N ATOM 207 CA GLY A 14 12.098 -5.640 4.014 1.00 0.76 C ATOM 208 C GLY A 14 11.991 -4.363 3.179 1.00 0.75 C ATOM 209 O GLY A 14 11.627 -3.304 3.688 1.00 1.18 O ATOM 0 H GLY A 14 10.904 -5.644 5.729 1.00 0.86 H new ATOM 0 HA2 GLY A 14 13.094 -6.069 3.902 1.00 0.76 H new ATOM 0 HA3 GLY A 14 11.388 -6.380 3.644 1.00 0.76 H new ATOM 213 N TYR A 15 12.291 -4.481 1.883 1.00 0.71 N ATOM 214 CA TYR A 15 12.146 -3.428 0.891 1.00 0.72 C ATOM 215 C TYR A 15 11.264 -3.976 -0.226 1.00 0.67 C ATOM 216 O TYR A 15 11.754 -4.445 -1.249 1.00 0.82 O ATOM 217 CB TYR A 15 13.530 -2.995 0.390 1.00 0.84 C ATOM 218 CG TYR A 15 13.509 -1.889 -0.651 1.00 0.89 C ATOM 219 CD1 TYR A 15 13.402 -0.546 -0.246 1.00 0.92 C ATOM 220 CD2 TYR A 15 13.564 -2.197 -2.024 1.00 0.96 C ATOM 221 CE1 TYR A 15 13.275 0.472 -1.206 1.00 1.01 C ATOM 222 CE2 TYR A 15 13.413 -1.182 -2.984 1.00 1.04 C ATOM 223 CZ TYR A 15 13.253 0.152 -2.573 1.00 1.06 C ATOM 224 OH TYR A 15 13.093 1.142 -3.496 1.00 1.19 O ATOM 0 H TYR A 15 12.655 -5.348 1.487 1.00 0.71 H new ATOM 0 HA TYR A 15 11.676 -2.538 1.309 1.00 0.72 H new ATOM 0 HB2 TYR A 15 14.123 -2.662 1.242 1.00 0.84 H new ATOM 0 HB3 TYR A 15 14.037 -3.863 -0.031 1.00 0.84 H new ATOM 0 HD1 TYR A 15 13.418 -0.297 0.805 1.00 0.92 H new ATOM 0 HD2 TYR A 15 13.723 -3.217 -2.340 1.00 0.96 H new ATOM 0 HE1 TYR A 15 13.194 1.502 -0.892 1.00 1.01 H new ATOM 0 HE2 TYR A 15 13.420 -1.427 -4.036 1.00 1.04 H new ATOM 0 HH TYR A 15 13.101 0.754 -4.396 1.00 1.19 H new ATOM 234 N PHE A 16 9.952 -3.951 -0.004 1.00 0.53 N ATOM 235 CA PHE A 16 8.974 -4.414 -0.977 1.00 0.50 C ATOM 236 C PHE A 16 8.293 -3.188 -1.583 1.00 0.48 C ATOM 237 O PHE A 16 7.461 -2.588 -0.907 1.00 0.56 O ATOM 238 CB PHE A 16 7.957 -5.340 -0.300 1.00 0.58 C ATOM 239 CG PHE A 16 8.521 -6.697 0.073 1.00 0.62 C ATOM 240 CD1 PHE A 16 9.384 -6.823 1.178 1.00 0.71 C ATOM 241 CD2 PHE A 16 8.239 -7.822 -0.725 1.00 1.01 C ATOM 242 CE1 PHE A 16 9.973 -8.066 1.474 1.00 0.87 C ATOM 243 CE2 PHE A 16 8.808 -9.069 -0.412 1.00 1.16 C ATOM 244 CZ PHE A 16 9.676 -9.190 0.686 1.00 0.96 C ATOM 0 H PHE A 16 9.538 -3.606 0.862 1.00 0.53 H new ATOM 0 HA PHE A 16 9.458 -4.987 -1.768 1.00 0.50 H new ATOM 0 HB2 PHE A 16 7.579 -4.854 0.599 1.00 0.58 H new ATOM 0 HB3 PHE A 16 7.107 -5.481 -0.967 1.00 0.58 H new ATOM 0 HD1 PHE A 16 9.594 -5.965 1.799 1.00 0.71 H new ATOM 0 HD2 PHE A 16 7.585 -7.727 -1.579 1.00 1.01 H new ATOM 0 HE1 PHE A 16 10.654 -8.156 2.308 1.00 0.87 H new ATOM 0 HE2 PHE A 16 8.578 -9.934 -1.016 1.00 1.16 H new ATOM 0 HZ PHE A 16 10.115 -10.148 0.924 1.00 0.96 H new ATOM 254 N PRO A 17 8.607 -2.781 -2.824 1.00 0.45 N ATOM 255 CA PRO A 17 7.889 -1.693 -3.463 1.00 0.46 C ATOM 256 C PRO A 17 6.436 -2.129 -3.680 1.00 0.47 C ATOM 257 O PRO A 17 6.168 -3.077 -4.426 1.00 0.62 O ATOM 258 CB PRO A 17 8.640 -1.402 -4.765 1.00 0.49 C ATOM 259 CG PRO A 17 9.336 -2.724 -5.088 1.00 0.52 C ATOM 260 CD PRO A 17 9.613 -3.339 -3.715 1.00 0.48 C ATOM 0 HA PRO A 17 7.849 -0.781 -2.867 1.00 0.46 H new ATOM 0 HB2 PRO A 17 7.959 -1.104 -5.562 1.00 0.49 H new ATOM 0 HB3 PRO A 17 9.358 -0.592 -4.640 1.00 0.49 H new ATOM 0 HG2 PRO A 17 8.703 -3.371 -5.695 1.00 0.52 H new ATOM 0 HG3 PRO A 17 10.258 -2.564 -5.647 1.00 0.52 H new ATOM 0 HD2 PRO A 17 9.544 -4.426 -3.752 1.00 0.48 H new ATOM 0 HD3 PRO A 17 10.618 -3.095 -3.372 1.00 0.48 H new ATOM 268 N ARG A 18 5.512 -1.479 -2.968 1.00 0.39 N ATOM 269 CA ARG A 18 4.075 -1.705 -2.987 1.00 0.46 C ATOM 270 C ARG A 18 3.373 -0.420 -3.381 1.00 0.39 C ATOM 271 O ARG A 18 4.011 0.607 -3.590 1.00 0.32 O ATOM 272 CB ARG A 18 3.596 -2.157 -1.598 1.00 0.65 C ATOM 273 CG ARG A 18 4.042 -3.581 -1.271 1.00 0.75 C ATOM 274 CD ARG A 18 3.465 -4.576 -2.273 1.00 0.72 C ATOM 275 NE ARG A 18 4.449 -4.808 -3.327 1.00 1.72 N ATOM 276 CZ ARG A 18 4.770 -5.910 -4.000 1.00 2.24 C ATOM 277 NH1 ARG A 18 4.189 -7.077 -3.718 1.00 2.51 N ATOM 278 NH2 ARG A 18 5.659 -5.760 -4.982 1.00 3.60 N ATOM 0 H ARG A 18 5.771 -0.733 -2.322 1.00 0.39 H new ATOM 0 HA ARG A 18 3.840 -2.486 -3.710 1.00 0.46 H new ATOM 0 HB2 ARG A 18 3.983 -1.474 -0.842 1.00 0.65 H new ATOM 0 HB3 ARG A 18 2.508 -2.099 -1.554 1.00 0.65 H new ATOM 0 HG2 ARG A 18 5.130 -3.637 -1.283 1.00 0.75 H new ATOM 0 HG3 ARG A 18 3.720 -3.845 -0.264 1.00 0.75 H new ATOM 0 HD2 ARG A 18 3.218 -5.513 -1.774 1.00 0.72 H new ATOM 0 HD3 ARG A 18 2.540 -4.188 -2.699 1.00 0.72 H new ATOM 0 HE ARG A 18 4.983 -3.981 -3.594 1.00 1.72 H new ATOM 0 HH11 ARG A 18 3.489 -7.133 -2.978 1.00 2.51 H new ATOM 0 HH12 ARG A 18 4.445 -7.914 -4.242 1.00 2.51 H new ATOM 0 HH21 ARG A 18 6.051 -4.839 -5.179 1.00 3.60 H new ATOM 0 HH22 ARG A 18 5.948 -6.566 -5.536 1.00 3.60 H new ATOM 292 N PHE A 19 2.050 -0.504 -3.469 1.00 0.50 N ATOM 293 CA PHE A 19 1.144 0.585 -3.758 1.00 0.42 C ATOM 294 C PHE A 19 0.080 0.619 -2.678 1.00 0.44 C ATOM 295 O PHE A 19 -0.323 -0.433 -2.181 1.00 0.53 O ATOM 296 CB PHE A 19 0.492 0.386 -5.128 1.00 0.39 C ATOM 297 CG PHE A 19 1.341 0.879 -6.279 1.00 0.37 C ATOM 298 CD1 PHE A 19 2.420 0.105 -6.740 1.00 0.45 C ATOM 299 CD2 PHE A 19 1.079 2.133 -6.864 1.00 0.36 C ATOM 300 CE1 PHE A 19 3.211 0.562 -7.806 1.00 0.48 C ATOM 301 CE2 PHE A 19 1.877 2.595 -7.923 1.00 0.41 C ATOM 302 CZ PHE A 19 2.938 1.806 -8.401 1.00 0.45 C ATOM 0 H PHE A 19 1.560 -1.388 -3.331 1.00 0.50 H new ATOM 0 HA PHE A 19 1.692 1.527 -3.776 1.00 0.42 H new ATOM 0 HB2 PHE A 19 0.281 -0.674 -5.271 1.00 0.39 H new ATOM 0 HB3 PHE A 19 -0.466 0.906 -5.145 1.00 0.39 H new ATOM 0 HD1 PHE A 19 2.641 -0.843 -6.273 1.00 0.45 H new ATOM 0 HD2 PHE A 19 0.264 2.740 -6.498 1.00 0.36 H new ATOM 0 HE1 PHE A 19 4.029 -0.042 -8.169 1.00 0.48 H new ATOM 0 HE2 PHE A 19 1.676 3.557 -8.371 1.00 0.41 H new ATOM 0 HZ PHE A 19 3.543 2.155 -9.225 1.00 0.45 H new ATOM 312 N TYR A 20 -0.380 1.820 -2.339 1.00 0.40 N ATOM 313 CA TYR A 20 -1.532 2.028 -1.488 1.00 0.42 C ATOM 314 C TYR A 20 -2.379 3.114 -2.136 1.00 0.40 C ATOM 315 O TYR A 20 -1.856 3.963 -2.855 1.00 0.41 O ATOM 316 CB TYR A 20 -1.101 2.422 -0.067 1.00 0.48 C ATOM 317 CG TYR A 20 -0.595 3.842 0.125 1.00 0.52 C ATOM 318 CD1 TYR A 20 0.601 4.259 -0.484 1.00 0.57 C ATOM 319 CD2 TYR A 20 -1.265 4.715 1.005 1.00 0.56 C ATOM 320 CE1 TYR A 20 1.139 5.524 -0.202 1.00 0.65 C ATOM 321 CE2 TYR A 20 -0.711 5.972 1.310 1.00 0.64 C ATOM 322 CZ TYR A 20 0.476 6.383 0.687 1.00 0.68 C ATOM 323 OH TYR A 20 1.093 7.529 1.090 1.00 0.81 O ATOM 0 H TYR A 20 0.051 2.688 -2.658 1.00 0.40 H new ATOM 0 HA TYR A 20 -2.110 1.109 -1.389 1.00 0.42 H new ATOM 0 HB2 TYR A 20 -1.950 2.270 0.600 1.00 0.48 H new ATOM 0 HB3 TYR A 20 -0.317 1.736 0.253 1.00 0.48 H new ATOM 0 HD1 TYR A 20 1.109 3.601 -1.174 1.00 0.57 H new ATOM 0 HD2 TYR A 20 -2.205 4.419 1.446 1.00 0.56 H new ATOM 0 HE1 TYR A 20 2.062 5.836 -0.669 1.00 0.65 H new ATOM 0 HE2 TYR A 20 -1.200 6.619 2.023 1.00 0.64 H new ATOM 0 HH TYR A 20 0.503 8.294 0.925 1.00 0.81 H new ATOM 333 N PHE A 21 -3.682 3.100 -1.875 1.00 0.42 N ATOM 334 CA PHE A 21 -4.515 4.265 -2.091 1.00 0.43 C ATOM 335 C PHE A 21 -4.037 5.327 -1.107 1.00 0.45 C ATOM 336 O PHE A 21 -4.324 5.217 0.084 1.00 0.56 O ATOM 337 CB PHE A 21 -5.984 3.900 -1.860 1.00 0.56 C ATOM 338 CG PHE A 21 -6.949 5.025 -2.174 1.00 0.56 C ATOM 339 CD1 PHE A 21 -7.226 6.005 -1.201 1.00 0.81 C ATOM 340 CD2 PHE A 21 -7.716 4.978 -3.354 1.00 0.95 C ATOM 341 CE1 PHE A 21 -8.232 6.959 -1.427 1.00 0.78 C ATOM 342 CE2 PHE A 21 -8.794 5.863 -3.521 1.00 1.31 C ATOM 343 CZ PHE A 21 -9.003 6.901 -2.600 1.00 0.92 C ATOM 0 H PHE A 21 -4.181 2.288 -1.512 1.00 0.42 H new ATOM 0 HA PHE A 21 -4.439 4.639 -3.112 1.00 0.43 H new ATOM 0 HB2 PHE A 21 -6.235 3.036 -2.475 1.00 0.56 H new ATOM 0 HB3 PHE A 21 -6.115 3.600 -0.820 1.00 0.56 H new ATOM 0 HD1 PHE A 21 -6.664 6.023 -0.279 1.00 0.81 H new ATOM 0 HD2 PHE A 21 -7.476 4.264 -4.128 1.00 0.95 H new ATOM 0 HE1 PHE A 21 -8.413 7.737 -0.700 1.00 0.78 H new ATOM 0 HE2 PHE A 21 -9.463 5.744 -4.360 1.00 1.31 H new ATOM 0 HZ PHE A 21 -9.754 7.653 -2.792 1.00 0.92 H new ATOM 353 N ASP A 22 -3.284 6.313 -1.587 1.00 0.42 N ATOM 354 CA ASP A 22 -2.954 7.497 -0.819 1.00 0.55 C ATOM 355 C ASP A 22 -4.181 8.396 -0.868 1.00 0.66 C ATOM 356 O ASP A 22 -4.585 8.826 -1.950 1.00 0.64 O ATOM 357 CB ASP A 22 -1.719 8.154 -1.430 1.00 0.54 C ATOM 358 CG ASP A 22 -1.355 9.426 -0.708 1.00 0.77 C ATOM 359 OD1 ASP A 22 -2.084 10.407 -0.949 1.00 1.95 O ATOM 360 OD2 ASP A 22 -0.344 9.410 0.024 1.00 1.51 O ATOM 0 H ASP A 22 -2.886 6.307 -2.526 1.00 0.42 H new ATOM 0 HA ASP A 22 -2.711 7.276 0.220 1.00 0.55 H new ATOM 0 HB2 ASP A 22 -0.880 7.460 -1.391 1.00 0.54 H new ATOM 0 HB3 ASP A 22 -1.904 8.372 -2.482 1.00 0.54 H new ATOM 365 N SER A 23 -4.816 8.624 0.282 1.00 0.92 N ATOM 366 CA SER A 23 -6.052 9.389 0.352 1.00 1.09 C ATOM 367 C SER A 23 -5.746 10.878 0.463 1.00 1.35 C ATOM 368 O SER A 23 -6.639 11.701 0.273 1.00 1.66 O ATOM 369 CB SER A 23 -6.892 8.929 1.545 1.00 1.32 C ATOM 370 OG SER A 23 -8.176 9.521 1.462 1.00 1.54 O ATOM 0 H SER A 23 -4.486 8.283 1.185 1.00 0.92 H new ATOM 0 HA SER A 23 -6.621 9.218 -0.562 1.00 1.09 H new ATOM 0 HB2 SER A 23 -6.978 7.842 1.548 1.00 1.32 H new ATOM 0 HB3 SER A 23 -6.406 9.213 2.479 1.00 1.32 H new ATOM 0 HG SER A 23 -8.124 10.343 0.930 1.00 1.54 H new ATOM 376 N GLU A 24 -4.507 11.200 0.818 1.00 1.26 N ATOM 377 CA GLU A 24 -4.008 12.520 1.092 1.00 1.44 C ATOM 378 C GLU A 24 -4.039 13.274 -0.245 1.00 1.41 C ATOM 379 O GLU A 24 -4.519 14.402 -0.330 1.00 1.63 O ATOM 380 CB GLU A 24 -2.581 12.324 1.632 1.00 1.44 C ATOM 381 CG GLU A 24 -2.569 11.686 3.038 1.00 1.62 C ATOM 382 CD GLU A 24 -2.426 10.151 3.021 1.00 2.68 C ATOM 383 OE1 GLU A 24 -3.234 9.477 2.334 1.00 3.67 O ATOM 384 OE2 GLU A 24 -1.513 9.662 3.723 1.00 3.51 O ATOM 0 H GLU A 24 -3.784 10.488 0.926 1.00 1.26 H new ATOM 0 HA GLU A 24 -4.584 13.090 1.822 1.00 1.44 H new ATOM 0 HB2 GLU A 24 -2.018 11.693 0.944 1.00 1.44 H new ATOM 0 HB3 GLU A 24 -2.073 13.288 1.668 1.00 1.44 H new ATOM 0 HG2 GLU A 24 -1.747 12.112 3.614 1.00 1.62 H new ATOM 0 HG3 GLU A 24 -3.491 11.950 3.555 1.00 1.62 H new ATOM 391 N THR A 25 -3.562 12.605 -1.296 1.00 1.17 N ATOM 392 CA THR A 25 -3.680 12.999 -2.694 1.00 1.10 C ATOM 393 C THR A 25 -4.980 12.463 -3.308 1.00 0.96 C ATOM 394 O THR A 25 -5.565 13.108 -4.177 1.00 0.99 O ATOM 395 CB THR A 25 -2.468 12.475 -3.480 1.00 1.03 C ATOM 396 OG1 THR A 25 -2.437 11.066 -3.467 1.00 0.87 O ATOM 397 CG2 THR A 25 -1.153 13.006 -2.903 1.00 1.21 C ATOM 0 H THR A 25 -3.056 11.726 -1.185 1.00 1.17 H new ATOM 0 HA THR A 25 -3.705 14.087 -2.748 1.00 1.10 H new ATOM 0 HB THR A 25 -2.573 12.831 -4.505 1.00 1.03 H new ATOM 0 HG1 THR A 25 -2.073 10.755 -2.612 1.00 0.87 H new ATOM 0 HG21 THR A 25 -0.317 12.615 -3.483 1.00 1.21 H new ATOM 0 HG22 THR A 25 -1.149 14.095 -2.949 1.00 1.21 H new ATOM 0 HG23 THR A 25 -1.055 12.686 -1.866 1.00 1.21 H new ATOM 405 N GLY A 26 -5.407 11.262 -2.904 1.00 0.87 N ATOM 406 CA GLY A 26 -6.511 10.545 -3.522 1.00 0.81 C ATOM 407 C GLY A 26 -6.029 9.845 -4.791 1.00 0.74 C ATOM 408 O GLY A 26 -6.697 9.908 -5.825 1.00 0.91 O ATOM 0 H GLY A 26 -4.983 10.758 -2.125 1.00 0.87 H new ATOM 0 HA2 GLY A 26 -6.917 9.813 -2.824 1.00 0.81 H new ATOM 0 HA3 GLY A 26 -7.317 11.238 -3.762 1.00 0.81 H new ATOM 412 N LYS A 27 -4.861 9.195 -4.731 1.00 0.62 N ATOM 413 CA LYS A 27 -4.213 8.497 -5.838 1.00 0.55 C ATOM 414 C LYS A 27 -3.666 7.151 -5.364 1.00 0.31 C ATOM 415 O LYS A 27 -3.102 7.046 -4.277 1.00 0.43 O ATOM 416 CB LYS A 27 -3.079 9.346 -6.446 1.00 0.93 C ATOM 417 CG LYS A 27 -3.399 9.922 -7.833 1.00 1.92 C ATOM 418 CD LYS A 27 -4.394 11.092 -7.795 1.00 2.37 C ATOM 419 CE LYS A 27 -5.553 10.923 -8.791 1.00 4.52 C ATOM 420 NZ LYS A 27 -6.407 9.758 -8.480 1.00 5.84 N ATOM 0 H LYS A 27 -4.320 9.141 -3.868 1.00 0.62 H new ATOM 0 HA LYS A 27 -4.960 8.327 -6.613 1.00 0.55 H new ATOM 0 HB2 LYS A 27 -2.852 10.168 -5.767 1.00 0.93 H new ATOM 0 HB3 LYS A 27 -2.180 8.734 -6.518 1.00 0.93 H new ATOM 0 HG2 LYS A 27 -2.473 10.257 -8.301 1.00 1.92 H new ATOM 0 HG3 LYS A 27 -3.805 9.130 -8.462 1.00 1.92 H new ATOM 0 HD2 LYS A 27 -4.798 11.186 -6.787 1.00 2.37 H new ATOM 0 HD3 LYS A 27 -3.865 12.020 -8.014 1.00 2.37 H new ATOM 0 HE2 LYS A 27 -6.163 11.826 -8.789 1.00 4.52 H new ATOM 0 HE3 LYS A 27 -5.149 10.814 -9.797 1.00 4.52 H new ATOM 0 HZ1 LYS A 27 -7.285 9.813 -9.035 1.00 5.84 H new ATOM 0 HZ2 LYS A 27 -5.900 8.882 -8.720 1.00 5.84 H new ATOM 0 HZ3 LYS A 27 -6.638 9.758 -7.466 1.00 5.84 H new ATOM 434 N CYS A 28 -3.766 6.124 -6.208 1.00 0.33 N ATOM 435 CA CYS A 28 -2.990 4.905 -6.032 1.00 0.37 C ATOM 436 C CYS A 28 -1.513 5.251 -6.220 1.00 0.45 C ATOM 437 O CYS A 28 -1.103 5.631 -7.315 1.00 0.81 O ATOM 438 CB CYS A 28 -3.437 3.849 -7.039 1.00 0.50 C ATOM 439 SG CYS A 28 -5.057 3.114 -6.705 1.00 0.55 S ATOM 0 H CYS A 28 -4.380 6.116 -7.022 1.00 0.33 H new ATOM 0 HA CYS A 28 -3.145 4.495 -5.034 1.00 0.37 H new ATOM 0 HB2 CYS A 28 -3.456 4.300 -8.031 1.00 0.50 H new ATOM 0 HB3 CYS A 28 -2.692 3.054 -7.064 1.00 0.50 H new ATOM 444 N THR A 29 -0.733 5.143 -5.146 1.00 0.34 N ATOM 445 CA THR A 29 0.589 5.735 -4.994 1.00 0.37 C ATOM 446 C THR A 29 1.540 4.671 -4.444 1.00 0.35 C ATOM 447 O THR A 29 1.102 3.846 -3.642 1.00 0.36 O ATOM 448 CB THR A 29 0.429 6.887 -3.994 1.00 0.43 C ATOM 449 OG1 THR A 29 -0.454 7.842 -4.539 1.00 0.55 O ATOM 450 CG2 THR A 29 1.719 7.610 -3.611 1.00 0.47 C ATOM 0 H THR A 29 -1.021 4.616 -4.322 1.00 0.34 H new ATOM 0 HA THR A 29 0.995 6.100 -5.937 1.00 0.37 H new ATOM 0 HB THR A 29 0.055 6.424 -3.081 1.00 0.43 H new ATOM 0 HG1 THR A 29 -1.378 7.539 -4.419 1.00 0.55 H new ATOM 0 HG21 THR A 29 1.493 8.405 -2.900 1.00 0.47 H new ATOM 0 HG22 THR A 29 2.411 6.902 -3.155 1.00 0.47 H new ATOM 0 HG23 THR A 29 2.174 8.039 -4.503 1.00 0.47 H new ATOM 458 N PRO A 30 2.816 4.654 -4.858 1.00 0.35 N ATOM 459 CA PRO A 30 3.786 3.687 -4.374 1.00 0.34 C ATOM 460 C PRO A 30 4.163 3.946 -2.907 1.00 0.39 C ATOM 461 O PRO A 30 4.058 5.071 -2.422 1.00 0.48 O ATOM 462 CB PRO A 30 4.992 3.816 -5.309 1.00 0.37 C ATOM 463 CG PRO A 30 4.913 5.268 -5.780 1.00 0.42 C ATOM 464 CD PRO A 30 3.410 5.516 -5.866 1.00 0.39 C ATOM 0 HA PRO A 30 3.383 2.674 -4.386 1.00 0.34 H new ATOM 0 HB2 PRO A 30 5.928 3.611 -4.790 1.00 0.37 H new ATOM 0 HB3 PRO A 30 4.931 3.118 -6.144 1.00 0.37 H new ATOM 0 HG2 PRO A 30 5.395 5.948 -5.077 1.00 0.42 H new ATOM 0 HG3 PRO A 30 5.401 5.407 -6.744 1.00 0.42 H new ATOM 0 HD2 PRO A 30 3.173 6.563 -5.676 1.00 0.39 H new ATOM 0 HD3 PRO A 30 3.029 5.278 -6.859 1.00 0.39 H new ATOM 472 N PHE A 31 4.634 2.914 -2.199 1.00 0.37 N ATOM 473 CA PHE A 31 5.238 3.018 -0.877 1.00 0.43 C ATOM 474 C PHE A 31 6.170 1.817 -0.685 1.00 0.45 C ATOM 475 O PHE A 31 6.056 0.827 -1.408 1.00 0.43 O ATOM 476 CB PHE A 31 4.152 3.094 0.211 1.00 0.43 C ATOM 477 CG PHE A 31 3.586 1.760 0.652 1.00 0.40 C ATOM 478 CD1 PHE A 31 2.535 1.167 -0.066 1.00 0.47 C ATOM 479 CD2 PHE A 31 4.058 1.147 1.828 1.00 0.49 C ATOM 480 CE1 PHE A 31 1.843 0.073 0.480 1.00 0.57 C ATOM 481 CE2 PHE A 31 3.387 0.032 2.355 1.00 0.57 C ATOM 482 CZ PHE A 31 2.244 -0.468 1.713 1.00 0.60 C ATOM 0 H PHE A 31 4.602 1.955 -2.546 1.00 0.37 H new ATOM 0 HA PHE A 31 5.821 3.935 -0.792 1.00 0.43 H new ATOM 0 HB2 PHE A 31 4.568 3.600 1.082 1.00 0.43 H new ATOM 0 HB3 PHE A 31 3.334 3.714 -0.157 1.00 0.43 H new ATOM 0 HD1 PHE A 31 2.259 1.551 -1.037 1.00 0.47 H new ATOM 0 HD2 PHE A 31 4.936 1.534 2.324 1.00 0.49 H new ATOM 0 HE1 PHE A 31 1.002 -0.352 -0.048 1.00 0.57 H new ATOM 0 HE2 PHE A 31 3.751 -0.441 3.255 1.00 0.57 H new ATOM 0 HZ PHE A 31 1.674 -1.266 2.165 1.00 0.60 H new ATOM 492 N ILE A 32 7.094 1.899 0.276 1.00 0.54 N ATOM 493 CA ILE A 32 7.974 0.786 0.613 1.00 0.61 C ATOM 494 C ILE A 32 7.335 0.005 1.757 1.00 0.59 C ATOM 495 O ILE A 32 7.219 0.511 2.873 1.00 0.62 O ATOM 496 CB ILE A 32 9.384 1.280 0.976 1.00 0.73 C ATOM 497 CG1 ILE A 32 9.995 2.168 -0.125 1.00 1.24 C ATOM 498 CG2 ILE A 32 10.301 0.084 1.284 1.00 0.91 C ATOM 499 CD1 ILE A 32 9.970 1.552 -1.530 1.00 0.70 C ATOM 0 H ILE A 32 7.250 2.736 0.838 1.00 0.54 H new ATOM 0 HA ILE A 32 8.094 0.131 -0.250 1.00 0.61 H new ATOM 0 HB ILE A 32 9.294 1.901 1.867 1.00 0.73 H new ATOM 0 HG12 ILE A 32 9.458 3.116 -0.149 1.00 1.24 H new ATOM 0 HG13 ILE A 32 11.028 2.394 0.140 1.00 1.24 H new ATOM 0 HG21 ILE A 32 11.297 0.446 1.540 1.00 0.91 H new ATOM 0 HG22 ILE A 32 9.893 -0.481 2.123 1.00 0.91 H new ATOM 0 HG23 ILE A 32 10.363 -0.562 0.408 1.00 0.91 H new ATOM 0 HD11 ILE A 32 10.420 2.246 -2.240 1.00 0.70 H new ATOM 0 HD12 ILE A 32 10.533 0.619 -1.528 1.00 0.70 H new ATOM 0 HD13 ILE A 32 8.939 1.353 -1.822 1.00 0.70 H new ATOM 511 N TYR A 33 6.912 -1.223 1.468 1.00 0.59 N ATOM 512 CA TYR A 33 6.364 -2.154 2.432 1.00 0.65 C ATOM 513 C TYR A 33 7.496 -3.000 3.021 1.00 0.87 C ATOM 514 O TYR A 33 8.475 -3.319 2.343 1.00 2.26 O ATOM 515 CB TYR A 33 5.316 -3.006 1.710 1.00 0.63 C ATOM 516 CG TYR A 33 4.721 -4.151 2.498 1.00 0.72 C ATOM 517 CD1 TYR A 33 4.224 -3.929 3.791 1.00 0.93 C ATOM 518 CD2 TYR A 33 4.699 -5.450 1.958 1.00 0.75 C ATOM 519 CE1 TYR A 33 3.934 -5.023 4.618 1.00 1.24 C ATOM 520 CE2 TYR A 33 4.217 -6.520 2.729 1.00 0.95 C ATOM 521 CZ TYR A 33 3.855 -6.313 4.071 1.00 1.18 C ATOM 522 OH TYR A 33 3.559 -7.378 4.870 1.00 1.50 O ATOM 0 H TYR A 33 6.945 -1.604 0.522 1.00 0.59 H new ATOM 0 HA TYR A 33 5.884 -1.639 3.264 1.00 0.65 H new ATOM 0 HB2 TYR A 33 4.504 -2.352 1.392 1.00 0.63 H new ATOM 0 HB3 TYR A 33 5.770 -3.413 0.806 1.00 0.63 H new ATOM 0 HD1 TYR A 33 4.066 -2.922 4.147 1.00 0.93 H new ATOM 0 HD2 TYR A 33 5.052 -5.624 0.952 1.00 0.75 H new ATOM 0 HE1 TYR A 33 3.772 -4.873 5.675 1.00 1.24 H new ATOM 0 HE2 TYR A 33 4.124 -7.503 2.290 1.00 0.95 H new ATOM 0 HH TYR A 33 3.959 -8.190 4.495 1.00 1.50 H new ATOM 532 N GLY A 34 7.343 -3.372 4.291 1.00 0.78 N ATOM 533 CA GLY A 34 8.331 -4.085 5.080 1.00 0.69 C ATOM 534 C GLY A 34 8.355 -5.590 4.813 1.00 0.67 C ATOM 535 O GLY A 34 9.219 -6.281 5.346 1.00 1.06 O ATOM 0 H GLY A 34 6.490 -3.174 4.814 1.00 0.78 H new ATOM 0 HA2 GLY A 34 9.318 -3.671 4.872 1.00 0.69 H new ATOM 0 HA3 GLY A 34 8.131 -3.915 6.138 1.00 0.69 H new ATOM 539 N GLY A 35 7.418 -6.121 4.021 1.00 0.75 N ATOM 540 CA GLY A 35 7.381 -7.533 3.649 1.00 1.03 C ATOM 541 C GLY A 35 6.414 -8.319 4.527 1.00 1.17 C ATOM 542 O GLY A 35 5.538 -9.018 4.019 1.00 1.72 O ATOM 0 H GLY A 35 6.657 -5.574 3.618 1.00 0.75 H new ATOM 0 HA2 GLY A 35 7.084 -7.627 2.605 1.00 1.03 H new ATOM 0 HA3 GLY A 35 8.381 -7.959 3.736 1.00 1.03 H new ATOM 546 N CYS A 36 6.530 -8.164 5.848 1.00 1.21 N ATOM 547 CA CYS A 36 5.610 -8.738 6.823 1.00 1.41 C ATOM 548 C CYS A 36 5.093 -7.656 7.767 1.00 1.44 C ATOM 549 O CYS A 36 5.819 -6.715 8.100 1.00 2.33 O ATOM 550 CB CYS A 36 6.224 -9.923 7.578 1.00 2.40 C ATOM 551 SG CYS A 36 7.065 -9.545 9.134 1.00 2.21 S ATOM 0 H CYS A 36 7.283 -7.624 6.275 1.00 1.21 H new ATOM 0 HA CYS A 36 4.757 -9.144 6.279 1.00 1.41 H new ATOM 0 HB2 CYS A 36 5.432 -10.642 7.785 1.00 2.40 H new ATOM 0 HB3 CYS A 36 6.937 -10.416 6.917 1.00 2.40 H new ATOM 556 N GLY A 37 3.825 -7.794 8.172 1.00 1.38 N ATOM 557 CA GLY A 37 3.085 -6.840 8.988 1.00 1.57 C ATOM 558 C GLY A 37 2.157 -5.944 8.158 1.00 1.35 C ATOM 559 O GLY A 37 1.668 -4.941 8.671 1.00 2.19 O ATOM 0 H GLY A 37 3.267 -8.612 7.926 1.00 1.38 H new ATOM 0 HA2 GLY A 37 2.495 -7.382 9.727 1.00 1.57 H new ATOM 0 HA3 GLY A 37 3.789 -6.216 9.538 1.00 1.57 H new ATOM 563 N GLY A 38 1.927 -6.277 6.884 1.00 1.23 N ATOM 564 CA GLY A 38 1.098 -5.482 5.991 1.00 1.35 C ATOM 565 C GLY A 38 -0.349 -5.372 6.458 1.00 1.26 C ATOM 566 O GLY A 38 -0.887 -6.282 7.087 1.00 2.17 O ATOM 0 H GLY A 38 2.316 -7.112 6.447 1.00 1.23 H new ATOM 0 HA2 GLY A 38 1.523 -4.482 5.905 1.00 1.35 H new ATOM 0 HA3 GLY A 38 1.119 -5.924 4.995 1.00 1.35 H new ATOM 570 N ASN A 39 -0.963 -4.235 6.130 1.00 0.93 N ATOM 571 CA ASN A 39 -2.378 -3.959 6.313 1.00 0.83 C ATOM 572 C ASN A 39 -3.151 -4.364 5.054 1.00 0.74 C ATOM 573 O ASN A 39 -2.646 -5.142 4.247 1.00 0.84 O ATOM 574 CB ASN A 39 -2.549 -2.474 6.647 1.00 0.91 C ATOM 575 CG ASN A 39 -2.019 -1.537 5.566 1.00 0.90 C ATOM 576 OD1 ASN A 39 -0.896 -1.683 5.091 1.00 1.69 O ATOM 577 ND2 ASN A 39 -2.804 -0.524 5.252 1.00 0.94 N ATOM 0 H ASN A 39 -0.462 -3.451 5.712 1.00 0.93 H new ATOM 0 HA ASN A 39 -2.783 -4.543 7.140 1.00 0.83 H new ATOM 0 HB2 ASN A 39 -3.607 -2.267 6.808 1.00 0.91 H new ATOM 0 HB3 ASN A 39 -2.036 -2.260 7.584 1.00 0.91 H new ATOM 0 HD21 ASN A 39 -2.485 0.181 4.588 1.00 0.94 H new ATOM 0 HD22 ASN A 39 -3.730 -0.446 5.674 1.00 0.94 H new ATOM 584 N GLY A 40 -4.370 -3.852 4.871 1.00 0.82 N ATOM 585 CA GLY A 40 -5.201 -4.166 3.724 1.00 0.89 C ATOM 586 C GLY A 40 -4.828 -3.267 2.551 1.00 0.71 C ATOM 587 O GLY A 40 -4.679 -3.746 1.427 1.00 0.72 O ATOM 0 H GLY A 40 -4.805 -3.202 5.526 1.00 0.82 H new ATOM 0 HA2 GLY A 40 -5.073 -5.212 3.447 1.00 0.89 H new ATOM 0 HA3 GLY A 40 -6.252 -4.030 3.978 1.00 0.89 H new ATOM 591 N ASN A 41 -4.669 -1.962 2.796 1.00 0.65 N ATOM 592 CA ASN A 41 -4.280 -1.015 1.752 1.00 0.54 C ATOM 593 C ASN A 41 -2.798 -1.191 1.405 1.00 0.61 C ATOM 594 O ASN A 41 -1.957 -0.382 1.795 1.00 0.69 O ATOM 595 CB ASN A 41 -4.606 0.421 2.177 1.00 0.56 C ATOM 596 CG ASN A 41 -4.441 1.411 1.032 1.00 0.65 C ATOM 597 OD1 ASN A 41 -4.261 1.023 -0.118 1.00 1.53 O ATOM 598 ND2 ASN A 41 -4.520 2.703 1.323 1.00 0.59 N ATOM 0 H ASN A 41 -4.805 -1.538 3.714 1.00 0.65 H new ATOM 0 HA ASN A 41 -4.856 -1.221 0.850 1.00 0.54 H new ATOM 0 HB2 ASN A 41 -5.630 0.465 2.548 1.00 0.56 H new ATOM 0 HB3 ASN A 41 -3.955 0.711 3.002 1.00 0.56 H new ATOM 0 HD21 ASN A 41 -4.431 3.399 0.583 1.00 0.59 H new ATOM 0 HD22 ASN A 41 -4.670 3.000 2.287 1.00 0.59 H new ATOM 605 N ASN A 42 -2.480 -2.287 0.713 1.00 0.61 N ATOM 606 CA ASN A 42 -1.131 -2.815 0.569 1.00 0.66 C ATOM 607 C ASN A 42 -1.092 -3.734 -0.652 1.00 0.69 C ATOM 608 O ASN A 42 -1.439 -4.908 -0.551 1.00 0.89 O ATOM 609 CB ASN A 42 -0.765 -3.565 1.858 1.00 0.80 C ATOM 610 CG ASN A 42 0.561 -4.317 1.792 1.00 0.87 C ATOM 611 OD1 ASN A 42 1.568 -3.778 1.111 1.00 2.27 O flip ATOM 612 ND2 ASN A 42 0.711 -5.383 2.379 1.00 1.68 N flip ATOM 0 H ASN A 42 -3.179 -2.846 0.224 1.00 0.61 H new ATOM 0 HA ASN A 42 -0.404 -2.018 0.416 1.00 0.66 H new ATOM 0 HB2 ASN A 42 -0.724 -2.851 2.681 1.00 0.80 H new ATOM 0 HB3 ASN A 42 -1.560 -4.274 2.090 1.00 0.80 H new ATOM 0 HD21 ASN A 42 -0.065 -5.792 2.900 1.00 1.68 H new ATOM 0 HD22 ASN A 42 1.612 -5.861 2.346 1.00 1.68 H new ATOM 619 N PHE A 43 -0.712 -3.191 -1.812 1.00 0.63 N ATOM 620 CA PHE A 43 -1.005 -3.791 -3.109 1.00 0.64 C ATOM 621 C PHE A 43 0.242 -3.845 -3.981 1.00 0.57 C ATOM 622 O PHE A 43 1.024 -2.907 -3.973 1.00 0.47 O ATOM 623 CB PHE A 43 -2.064 -2.917 -3.782 1.00 0.64 C ATOM 624 CG PHE A 43 -3.366 -2.792 -3.007 1.00 0.72 C ATOM 625 CD1 PHE A 43 -4.026 -3.942 -2.533 1.00 1.07 C ATOM 626 CD2 PHE A 43 -3.856 -1.520 -2.652 1.00 0.48 C ATOM 627 CE1 PHE A 43 -5.179 -3.816 -1.740 1.00 1.12 C ATOM 628 CE2 PHE A 43 -5.077 -1.400 -1.970 1.00 0.53 C ATOM 629 CZ PHE A 43 -5.733 -2.549 -1.502 1.00 0.81 C ATOM 0 H PHE A 43 -0.189 -2.317 -1.874 1.00 0.63 H new ATOM 0 HA PHE A 43 -1.358 -4.813 -2.975 1.00 0.64 H new ATOM 0 HB2 PHE A 43 -1.650 -1.920 -3.935 1.00 0.64 H new ATOM 0 HB3 PHE A 43 -2.281 -3.327 -4.768 1.00 0.64 H new ATOM 0 HD1 PHE A 43 -3.645 -4.922 -2.779 1.00 1.07 H new ATOM 0 HD2 PHE A 43 -3.291 -0.635 -2.905 1.00 0.48 H new ATOM 0 HE1 PHE A 43 -5.639 -4.695 -1.313 1.00 1.12 H new ATOM 0 HE2 PHE A 43 -5.511 -0.425 -1.806 1.00 0.53 H new ATOM 0 HZ PHE A 43 -6.663 -2.458 -0.960 1.00 0.81 H new ATOM 639 N GLU A 44 0.442 -4.914 -4.753 1.00 0.70 N ATOM 640 CA GLU A 44 1.584 -5.066 -5.645 1.00 0.61 C ATOM 641 C GLU A 44 1.693 -3.872 -6.599 1.00 0.60 C ATOM 642 O GLU A 44 2.789 -3.364 -6.822 1.00 0.67 O ATOM 643 CB GLU A 44 1.445 -6.409 -6.378 1.00 0.59 C ATOM 644 CG GLU A 44 2.558 -6.796 -7.375 1.00 0.65 C ATOM 645 CD GLU A 44 3.742 -7.510 -6.743 1.00 1.38 C ATOM 646 OE1 GLU A 44 3.514 -8.368 -5.863 1.00 1.96 O ATOM 647 OE2 GLU A 44 4.889 -7.125 -7.051 1.00 2.70 O ATOM 0 H GLU A 44 -0.197 -5.709 -4.774 1.00 0.70 H new ATOM 0 HA GLU A 44 2.516 -5.077 -5.079 1.00 0.61 H new ATOM 0 HB2 GLU A 44 1.377 -7.196 -5.627 1.00 0.59 H new ATOM 0 HB3 GLU A 44 0.498 -6.401 -6.918 1.00 0.59 H new ATOM 0 HG2 GLU A 44 2.132 -7.437 -8.147 1.00 0.65 H new ATOM 0 HG3 GLU A 44 2.915 -5.894 -7.871 1.00 0.65 H new ATOM 654 N THR A 45 0.562 -3.432 -7.166 1.00 0.58 N ATOM 655 CA THR A 45 0.548 -2.478 -8.267 1.00 0.55 C ATOM 656 C THR A 45 -0.526 -1.401 -8.091 1.00 0.49 C ATOM 657 O THR A 45 -1.547 -1.618 -7.430 1.00 0.47 O ATOM 658 CB THR A 45 0.299 -3.242 -9.575 1.00 0.62 C ATOM 659 OG1 THR A 45 -0.958 -3.885 -9.516 1.00 0.64 O ATOM 660 CG2 THR A 45 1.366 -4.303 -9.847 1.00 0.69 C ATOM 0 H THR A 45 -0.367 -3.732 -6.869 1.00 0.58 H new ATOM 0 HA THR A 45 1.513 -1.971 -8.288 1.00 0.55 H new ATOM 0 HB THR A 45 0.332 -2.509 -10.381 1.00 0.62 H new ATOM 0 HG1 THR A 45 -1.049 -4.496 -10.277 1.00 0.64 H new ATOM 0 HG21 THR A 45 1.141 -4.813 -10.784 1.00 0.69 H new ATOM 0 HG22 THR A 45 2.343 -3.826 -9.919 1.00 0.69 H new ATOM 0 HG23 THR A 45 1.375 -5.027 -9.033 1.00 0.69 H new ATOM 668 N LEU A 46 -0.330 -0.266 -8.774 1.00 0.47 N ATOM 669 CA LEU A 46 -1.401 0.676 -9.076 1.00 0.42 C ATOM 670 C LEU A 46 -2.561 -0.074 -9.712 1.00 0.45 C ATOM 671 O LEU A 46 -3.695 0.129 -9.308 1.00 0.44 O ATOM 672 CB LEU A 46 -0.891 1.833 -9.962 1.00 0.45 C ATOM 673 CG LEU A 46 -1.870 2.372 -11.024 1.00 0.48 C ATOM 674 CD1 LEU A 46 -3.028 3.139 -10.393 1.00 0.52 C ATOM 675 CD2 LEU A 46 -1.166 3.344 -11.973 1.00 0.57 C ATOM 0 H LEU A 46 0.581 0.020 -9.131 1.00 0.47 H new ATOM 0 HA LEU A 46 -1.756 1.134 -8.153 1.00 0.42 H new ATOM 0 HB2 LEU A 46 -0.605 2.660 -9.312 1.00 0.45 H new ATOM 0 HB3 LEU A 46 0.014 1.500 -10.470 1.00 0.45 H new ATOM 0 HG LEU A 46 -2.243 1.498 -11.558 1.00 0.48 H new ATOM 0 HD11 LEU A 46 -3.694 3.502 -11.176 1.00 0.52 H new ATOM 0 HD12 LEU A 46 -3.580 2.479 -9.724 1.00 0.52 H new ATOM 0 HD13 LEU A 46 -2.638 3.985 -9.827 1.00 0.52 H new ATOM 0 HD21 LEU A 46 -1.878 3.710 -12.713 1.00 0.57 H new ATOM 0 HD22 LEU A 46 -0.769 4.185 -11.404 1.00 0.57 H new ATOM 0 HD23 LEU A 46 -0.349 2.830 -12.479 1.00 0.57 H new ATOM 687 N HIS A 47 -2.292 -0.937 -10.695 1.00 0.53 N ATOM 688 CA HIS A 47 -3.329 -1.749 -11.326 1.00 0.58 C ATOM 689 C HIS A 47 -4.229 -2.393 -10.260 1.00 0.55 C ATOM 690 O HIS A 47 -5.450 -2.273 -10.331 1.00 0.57 O ATOM 691 CB HIS A 47 -2.694 -2.791 -12.260 1.00 0.68 C ATOM 692 CG HIS A 47 -3.587 -3.976 -12.537 1.00 0.67 C ATOM 693 ND1 HIS A 47 -4.659 -3.999 -13.402 1.00 1.84 N ATOM 694 CD2 HIS A 47 -3.574 -5.168 -11.862 1.00 1.72 C ATOM 695 CE1 HIS A 47 -5.267 -5.190 -13.257 1.00 1.54 C ATOM 696 NE2 HIS A 47 -4.644 -5.934 -12.329 1.00 1.06 N ATOM 0 H HIS A 47 -1.357 -1.090 -11.072 1.00 0.53 H new ATOM 0 HA HIS A 47 -3.964 -1.109 -11.938 1.00 0.58 H new ATOM 0 HB2 HIS A 47 -2.437 -2.312 -13.204 1.00 0.68 H new ATOM 0 HB3 HIS A 47 -1.762 -3.144 -11.818 1.00 0.68 H new ATOM 0 HD2 HIS A 47 -2.863 -5.463 -11.104 1.00 1.72 H new ATOM 0 HE1 HIS A 47 -6.138 -5.505 -13.812 1.00 1.54 H new ATOM 0 HE2 HIS A 47 -4.901 -6.873 -12.025 1.00 1.06 H new ATOM 704 N GLN A 48 -3.628 -3.051 -9.267 1.00 0.55 N ATOM 705 CA GLN A 48 -4.366 -3.732 -8.213 1.00 0.58 C ATOM 706 C GLN A 48 -5.142 -2.717 -7.370 1.00 0.51 C ATOM 707 O GLN A 48 -6.351 -2.851 -7.196 1.00 0.55 O ATOM 708 CB GLN A 48 -3.401 -4.577 -7.371 1.00 0.65 C ATOM 709 CG GLN A 48 -4.127 -5.330 -6.246 1.00 1.68 C ATOM 710 CD GLN A 48 -3.174 -6.164 -5.395 1.00 2.04 C ATOM 711 OE1 GLN A 48 -1.958 -6.021 -5.479 1.00 2.15 O ATOM 712 NE2 GLN A 48 -3.714 -7.031 -4.545 1.00 2.96 N ATOM 0 H GLN A 48 -2.615 -3.124 -9.175 1.00 0.55 H new ATOM 0 HA GLN A 48 -5.100 -4.409 -8.651 1.00 0.58 H new ATOM 0 HB2 GLN A 48 -2.889 -5.292 -8.015 1.00 0.65 H new ATOM 0 HB3 GLN A 48 -2.635 -3.932 -6.940 1.00 0.65 H new ATOM 0 HG2 GLN A 48 -4.646 -4.614 -5.609 1.00 1.68 H new ATOM 0 HG3 GLN A 48 -4.887 -5.981 -6.679 1.00 1.68 H new ATOM 0 HE21 GLN A 48 -4.728 -7.131 -4.494 1.00 2.96 H new ATOM 0 HE22 GLN A 48 -3.115 -7.596 -3.943 1.00 2.96 H new ATOM 721 N CYS A 49 -4.453 -1.700 -6.843 1.00 0.45 N ATOM 722 CA CYS A 49 -5.086 -0.656 -6.034 1.00 0.45 C ATOM 723 C CYS A 49 -6.295 -0.049 -6.757 1.00 0.45 C ATOM 724 O CYS A 49 -7.371 0.133 -6.185 1.00 0.53 O ATOM 725 CB CYS A 49 -4.040 0.415 -5.710 1.00 0.44 C ATOM 726 SG CYS A 49 -4.697 1.951 -5.017 1.00 0.54 S ATOM 0 H CYS A 49 -3.448 -1.578 -6.964 1.00 0.45 H new ATOM 0 HA CYS A 49 -5.459 -1.092 -5.107 1.00 0.45 H new ATOM 0 HB2 CYS A 49 -3.321 -0.004 -5.006 1.00 0.44 H new ATOM 0 HB3 CYS A 49 -3.492 0.652 -6.622 1.00 0.44 H new ATOM 731 N ARG A 50 -6.111 0.244 -8.043 1.00 0.44 N ATOM 732 CA ARG A 50 -7.103 0.838 -8.912 1.00 0.46 C ATOM 733 C ARG A 50 -8.272 -0.126 -9.077 1.00 0.48 C ATOM 734 O ARG A 50 -9.412 0.242 -8.816 1.00 0.61 O ATOM 735 CB ARG A 50 -6.463 1.229 -10.252 1.00 0.48 C ATOM 736 CG ARG A 50 -7.450 1.908 -11.216 1.00 0.64 C ATOM 737 CD ARG A 50 -6.735 2.777 -12.260 1.00 1.15 C ATOM 738 NE ARG A 50 -6.222 4.021 -11.657 1.00 1.04 N ATOM 739 CZ ARG A 50 -5.575 5.014 -12.284 1.00 1.98 C ATOM 740 NH1 ARG A 50 -5.340 4.936 -13.598 1.00 2.98 N ATOM 741 NH2 ARG A 50 -5.165 6.071 -11.578 1.00 2.63 N ATOM 0 H ARG A 50 -5.227 0.063 -8.519 1.00 0.44 H new ATOM 0 HA ARG A 50 -7.493 1.755 -8.470 1.00 0.46 H new ATOM 0 HB2 ARG A 50 -5.626 1.901 -10.065 1.00 0.48 H new ATOM 0 HB3 ARG A 50 -6.056 0.337 -10.727 1.00 0.48 H new ATOM 0 HG2 ARG A 50 -8.042 1.146 -11.724 1.00 0.64 H new ATOM 0 HG3 ARG A 50 -8.145 2.525 -10.647 1.00 0.64 H new ATOM 0 HD2 ARG A 50 -5.911 2.216 -12.701 1.00 1.15 H new ATOM 0 HD3 ARG A 50 -7.424 3.019 -13.069 1.00 1.15 H new ATOM 0 HE ARG A 50 -6.376 4.139 -10.656 1.00 1.04 H new ATOM 0 HH11 ARG A 50 -5.653 4.120 -14.125 1.00 2.98 H new ATOM 0 HH12 ARG A 50 -4.848 5.692 -14.074 1.00 2.98 H new ATOM 0 HH21 ARG A 50 -5.345 6.115 -10.575 1.00 2.63 H new ATOM 0 HH22 ARG A 50 -4.672 6.834 -12.042 1.00 2.63 H new ATOM 755 N ALA A 51 -7.985 -1.362 -9.482 1.00 0.51 N ATOM 756 CA ALA A 51 -8.993 -2.409 -9.596 1.00 0.59 C ATOM 757 C ALA A 51 -9.821 -2.523 -8.310 1.00 0.50 C ATOM 758 O ALA A 51 -11.040 -2.659 -8.368 1.00 0.54 O ATOM 759 CB ALA A 51 -8.324 -3.743 -9.944 1.00 0.73 C ATOM 0 H ALA A 51 -7.045 -1.664 -9.740 1.00 0.51 H new ATOM 0 HA ALA A 51 -9.679 -2.145 -10.401 1.00 0.59 H new ATOM 0 HB1 ALA A 51 -9.084 -4.520 -10.027 1.00 0.73 H new ATOM 0 HB2 ALA A 51 -7.796 -3.649 -10.893 1.00 0.73 H new ATOM 0 HB3 ALA A 51 -7.616 -4.010 -9.160 1.00 0.73 H new ATOM 765 N ILE A 52 -9.160 -2.467 -7.151 1.00 0.46 N ATOM 766 CA ILE A 52 -9.813 -2.602 -5.858 1.00 0.53 C ATOM 767 C ILE A 52 -10.701 -1.391 -5.541 1.00 0.58 C ATOM 768 O ILE A 52 -11.879 -1.565 -5.238 1.00 0.69 O ATOM 769 CB ILE A 52 -8.777 -2.924 -4.777 1.00 0.63 C ATOM 770 CG1 ILE A 52 -8.373 -4.385 -5.044 1.00 0.76 C ATOM 771 CG2 ILE A 52 -9.349 -2.771 -3.357 1.00 0.83 C ATOM 772 CD1 ILE A 52 -7.252 -4.834 -4.135 1.00 1.96 C ATOM 0 H ILE A 52 -8.152 -2.326 -7.089 1.00 0.46 H new ATOM 0 HA ILE A 52 -10.501 -3.447 -5.888 1.00 0.53 H new ATOM 0 HB ILE A 52 -7.932 -2.237 -4.824 1.00 0.63 H new ATOM 0 HG12 ILE A 52 -9.238 -5.033 -4.901 1.00 0.76 H new ATOM 0 HG13 ILE A 52 -8.063 -4.492 -6.083 1.00 0.76 H new ATOM 0 HG21 ILE A 52 -8.577 -3.010 -2.626 1.00 0.83 H new ATOM 0 HG22 ILE A 52 -9.684 -1.744 -3.208 1.00 0.83 H new ATOM 0 HG23 ILE A 52 -10.192 -3.450 -3.229 1.00 0.83 H new ATOM 0 HD11 ILE A 52 -6.997 -5.871 -4.356 1.00 1.96 H new ATOM 0 HD12 ILE A 52 -6.378 -4.203 -4.296 1.00 1.96 H new ATOM 0 HD13 ILE A 52 -7.571 -4.753 -3.096 1.00 1.96 H new ATOM 784 N CYS A 53 -10.132 -0.178 -5.538 1.00 0.63 N ATOM 785 CA CYS A 53 -10.792 1.012 -4.984 1.00 0.76 C ATOM 786 C CYS A 53 -10.984 2.147 -5.996 1.00 1.05 C ATOM 787 O CYS A 53 -11.895 2.960 -5.833 1.00 1.58 O ATOM 788 CB CYS A 53 -9.998 1.510 -3.778 1.00 0.87 C ATOM 789 SG CYS A 53 -10.805 2.858 -2.884 1.00 1.44 S ATOM 0 H CYS A 53 -9.204 0.006 -5.918 1.00 0.63 H new ATOM 0 HA CYS A 53 -11.796 0.707 -4.689 1.00 0.76 H new ATOM 0 HB2 CYS A 53 -9.834 0.678 -3.093 1.00 0.87 H new ATOM 0 HB3 CYS A 53 -9.016 1.845 -4.113 1.00 0.87 H new ATOM 794 N ARG A 54 -10.148 2.177 -7.039 1.00 1.15 N ATOM 795 CA ARG A 54 -10.025 3.121 -8.128 1.00 1.85 C ATOM 796 C ARG A 54 -9.528 4.478 -7.616 1.00 3.43 C ATOM 797 O ARG A 54 -10.197 5.138 -6.823 1.00 4.48 O ATOM 798 CB ARG A 54 -11.281 3.080 -9.015 1.00 2.16 C ATOM 799 CG ARG A 54 -11.378 4.199 -10.054 1.00 3.32 C ATOM 800 CD ARG A 54 -11.834 5.561 -9.535 1.00 3.48 C ATOM 801 NE ARG A 54 -13.245 5.551 -9.099 1.00 4.63 N ATOM 802 CZ ARG A 54 -13.688 5.230 -7.870 1.00 5.33 C ATOM 803 NH1 ARG A 54 -12.840 5.144 -6.847 1.00 5.15 N ATOM 804 NH2 ARG A 54 -14.983 4.966 -7.671 1.00 6.94 N ATOM 0 H ARG A 54 -9.455 1.436 -7.141 1.00 1.15 H new ATOM 0 HA ARG A 54 -9.236 2.840 -8.825 1.00 1.85 H new ATOM 0 HB2 ARG A 54 -11.310 2.121 -9.533 1.00 2.16 H new ATOM 0 HB3 ARG A 54 -12.161 3.123 -8.374 1.00 2.16 H new ATOM 0 HG2 ARG A 54 -10.400 4.320 -10.520 1.00 3.32 H new ATOM 0 HG3 ARG A 54 -12.067 3.882 -10.836 1.00 3.32 H new ATOM 0 HD2 ARG A 54 -11.200 5.860 -8.700 1.00 3.48 H new ATOM 0 HD3 ARG A 54 -11.703 6.308 -10.318 1.00 3.48 H new ATOM 0 HE ARG A 54 -13.947 5.811 -9.792 1.00 4.63 H new ATOM 0 HH11 ARG A 54 -11.846 5.322 -6.992 1.00 5.15 H new ATOM 0 HH12 ARG A 54 -13.184 4.900 -5.918 1.00 5.15 H new ATOM 0 HH21 ARG A 54 -15.638 5.008 -8.452 1.00 6.94 H new ATOM 0 HH22 ARG A 54 -15.316 4.723 -6.738 1.00 6.94 H new ATOM 818 N ALA A 55 -8.357 4.903 -8.098 1.00 4.96 N ATOM 819 CA ALA A 55 -7.755 6.215 -7.929 1.00 6.85 C ATOM 820 C ALA A 55 -6.430 6.183 -8.685 1.00 7.17 C ATOM 821 O ALA A 55 -6.142 5.149 -9.286 1.00 6.72 O ATOM 822 CB ALA A 55 -7.523 6.542 -6.458 1.00 8.98 C ATOM 823 OXT ALA A 55 -5.906 7.244 -9.019 1.00 7.82 O ATOM 0 H ALA A 55 -7.766 4.288 -8.657 1.00 4.96 H new ATOM 0 HA ALA A 55 -8.417 6.990 -8.315 1.00 6.85 H new ATOM 0 HB1 ALA A 55 -7.072 7.530 -6.372 1.00 8.98 H new ATOM 0 HB2 ALA A 55 -8.475 6.530 -5.928 1.00 8.98 H new ATOM 0 HB3 ALA A 55 -6.856 5.799 -6.021 1.00 8.98 H new TER 829 ALA A 55